label dataset sw sf HN N 15Nhsqc_Ca.nv {2505.63 } {1472.23 } {499.8750 } { 50.6580 } HN.L HN.P HN.W HN.B HN.E HN.J HN.U N.L N.P N.W N.B N.E N.J N.U vol int stat comment flag0 0 {70.HN} 10.75620 0.02516 0.06193 ++ 0.00000 {?} {70.N} 116.37489 0.18561 0.41784 ++ 0.00000 {?} 0.53124 0.53124 0 {?} 0 1 {72.HN} 9.67291 0.03684 0.06531 ++ 0.00000 {?} {72.N} 126.36998 0.20264 0.44745 ++ 0.00000 {?} 0.33917 0.33917 0 {?} 0 2 {14.HN} 8.98511 0.01856 0.05611 ++ 0.00000 {?} {14.N} 121.66100 0.20238 0.48573 ++ 0.00000 {?} 0.76674 0.76674 0 {?} 0 3 {?} 8.94886 0.02950 0.03176 ++ 0.00000 {?} {?} 120.64543 0.36838 0.39810 ++ 0.00000 {?} 0.00000 0.08704 0 {?} 0 4 {21.HN} 8.90296 0.02012 0.11467 P+ 0.00000 {?} {21.N} 121.82227 0.20096 0.46836 ++ 0.00000 {?} 0.57424 0.57424 0 {?} 0 5 {13.HN} 8.90533 0.02374 0.06408 ++ 0.00000 {?} {13.N} 113.92525 0.22173 0.51785 ++ 0.00000 {?} 0.82120 0.82120 0 {?} 0 6 {74.HN} 8.85786 0.02654 0.07745 ++ 0.00000 {?} {74.N} 118.69990 0.19590 0.43484 ++ 0.00000 {?} 0.46145 0.46145 0 {?} 0 7 {77.HN} 8.82617 0.02197 0.07750 +P 0.00000 {?} {77.N} 121.72635 0.23214 0.54021 ++ 0.00000 {?} 0.56481 0.56481 0 {?} 0 8 {32.HN} 8.79382 0.03341 0.06675 ++ 0.00000 {?} {32.N} 123.26143 0.22906 0.44613 ++ 0.00000 {?} 0.22489 0.22489 0 {?} 0 9 {55.HN} 8.79188 0.02033 0.06188 ++ 0.00000 {?} {55.N} 117.52688 0.23620 0.53861 ++ 0.00000 {?} 1.10850 1.10850 0 {?} 0 10 {53.HN} 8.79123 0.02343 0.06300 ++ 0.00000 {?} {53.N} 114.47264 0.21054 0.51208 ++ 0.00000 {?} 0.72684 0.72684 0 {?} 0 11 {25.HN} 8.72941 0.01984 0.05981 ++ 0.00000 {?} {25.N} 115.89341 0.19327 0.45661 ++ 0.00000 {?} 0.60867 0.60867 0 {?} 0 12 {51.HN} 8.67016 0.02967 0.06197 ++ 0.00000 {?} {51.N} 116.94635 0.27148 0.50094 ++ 0.00000 {?} 0.24792 0.24792 0 {?} 0 13 {73.HN} 8.63055 0.04220 0.06531 ++ 0.00000 {?} {73.N} 127.46795 0.20348 0.39490 ++ 0.00000 {?} 0.25730 0.25730 0 {?} 0 14 {42.HN} 8.61189 0.03137 0.07835 ++ 0.00000 {?} {42.N} 106.55946 0.21220 0.48271 ++ 0.00000 {?} 0.46908 0.46908 0 {?} 0 15 {15.HN} 8.56837 0.01026 0.04478 P+ 0.00000 {?} {15.N} 117.70104 0.31804 0.63043 ++ 0.00000 {?} 1.03974 1.03974 0 {?} 0 16 {3.HN} 8.54686 0.02397 0.06382 ++ 0.00000 {?} {3.N} 122.82054 0.22302 0.51428 ++ 0.00000 {?} 0.57940 0.57940 0 {?} 0 17 {38.HN} 8.54568 0.02866 0.05822 ++ 0.00000 {?} {38.N} 116.39658 0.29438 0.54734 ++ 0.00000 {?} 0.20065 0.20065 0 {?} 0 18 {57.HN} 8.53025 0.03389 0.08276 ++ 0.00000 {?} {57.N} 120.49251 0.25708 0.52223 ++ 0.00000 {?} 0.35461 0.35461 0 {?} 0 19 {20.HN} 8.49754 0.02431 0.08911 ++ 0.00000 {?} {20.N} 119.31150 0.22188 0.52373 ++ 0.00000 {?} 0.66072 0.66072 0 {?} 0 20 {18.HN} 8.49362 0.01260 0.05595 +P 0.00000 {?} {18.N} 117.52664 0.32752 0.73947 ++ 0.00000 {?} 0.91590 0.91590 0 {?} 0 21 {69.HN} 8.43258 0.02268 0.06283 ++ 0.00000 {?} {69.N} 115.91405 0.19518 0.48210 ++ 0.00000 {?} 0.68936 0.68936 0 {?} 0 22 {24.HN} 8.37100 0.02073 0.06491 +P 0.00000 {?} {24.N} 119.31895 0.20515 0.46185 ++ 0.00000 {?} 0.49007 0.49007 0 {?} 0 23 {17.HN} 8.36582 0.02155 0.06820 ++ 0.00000 {?} {17.N} 118.04240 0.23722 0.53642 ++ 0.00000 {?} 0.83840 0.83840 0 {?} 0 24 {30.HN} 8.36476 0.03759 0.08149 ++ 0.00000 {?} {30.N} 108.48076 0.32685 0.55318 ++ 0.00000 {?} 0.27681 0.27681 0 {?} 0 25 {66.HN} 8.30519 0.01867 0.05282 ++ 0.00000 {?} {66.N} 126.95047 0.24087 0.53429 ++ 0.00000 {?} 0.62902 0.62902 0 {?} 0 26 {87.HN} 8.27151 0.02414 0.06515 ++ 0.00000 {?} {87.N} 121.91934 0.37765 0.67308 ++ 0.00000 {?} 1.42335 1.42335 0 {?} 0 27 {4.HN} 8.24828 0.01829 0.05816 ++ 0.00000 {?} {4.N} 119.48199 0.19005 0.46732 ++ 0.00000 {?} 0.91533 0.91533 0 {?} 0 28 {33.HN} 8.24280 0.01976 0.06103 ++ 0.00000 {?} {33.N} 117.45757 0.20194 0.47919 ++ 0.00000 {?} 0.61558 0.61558 0 {?} 0 29 {45.HN} 8.22983 0.01889 0.05857 ++ 0.00000 {?} {45.N} 116.26527 0.22065 0.50134 ++ 0.00000 {?} 0.66856 0.66856 0 {?} 0 30 {76.HN} 8.19825 0.04924 0.06431 ++ 0.00000 {?} {76.N} 119.99506 0.17023 0.23118 ++ 0.00000 {?} 0.12520 0.12520 0 {?} 0 31 {65.HN} 8.18942 0.02200 0.11217 P+ 0.00000 {?} {65.N} 120.62661 0.21611 0.52099 ++ 0.00000 {?} 0.60135 0.60135 0 {?} 0 32 {62.HN} 8.18821 0.02607 0.05660 ++ 0.00000 {?} {62.N} 118.42830 0.22356 0.62119 +P 0.00000 {?} 0.31106 0.31106 0 {?} 0 33 {50.HN} 8.15987 0.02646 0.05876 ++ 0.00000 {?} {50.N} 118.87008 0.20423 0.54939 ++ 0.00000 {?} 0.54729 0.54729 0 {?} 0 34 {9.HN} 8.11386 0.01919 0.08925 ++ 0.00000 {?} {9.N} 119.11400 0.29579 0.57044 ++ 0.00000 {?} 0.78542 0.78542 0 {?} 0 35 {61.HN} 8.10410 0.02995 0.11467 +P 0.00000 {?} {61.N} 120.65636 0.25496 0.56482 ++ 0.00000 {?} 1.06489 1.06489 0 {?} 0 36 {81.HN} 8.08226 0.02105 0.09074 P+ 0.00000 {?} {81.N} 117.57157 0.24604 0.52467 ++ 0.00000 {?} 0.53679 0.53679 0 {?} 0 37 {78.HN} 8.07673 0.02015 0.07326 ++ 0.00000 {?} {78.N} 118.62554 0.26327 0.57829 ++ 0.00000 {?} 0.53121 0.53121 0 {?} 0 38 {39.HN} 8.06175 0.02320 0.08190 +P 0.00000 {?} {39.N} 120.51521 0.38547 0.73071 ++ 0.00000 {?} 0.41356 0.41356 0 {?} 0 39 {82.HN} 8.02177 0.02235 0.08190 +P 0.00000 {?} {82.N} 117.57127 0.23975 0.53049 ++ 0.00000 {?} 0.80388 0.80388 0 {?} 0 40 {19.HN} 8.00887 0.01935 0.06154 ++ 0.00000 {?} {19.N} 123.39138 0.19593 0.48406 ++ 0.00000 {?} 0.86524 0.86524 0 {?} 0 41 {67.HN} 8.00853 0.03196 0.06474 ++ 0.00000 {?} {67.N} 114.14246 0.23123 0.52512 ++ 0.00000 {?} 0.61646 0.61646 0 {?} 0 42 {47.HN} 7.99077 0.02026 0.06397 ++ 0.00000 {?} {47.N} 121.92592 0.29262 0.56833 ++ 0.00000 {?} 1.02456 1.02456 0 {?} 0 43 {34.HN} 7.95394 0.02705 0.06454 ++ 0.00000 {?} {34.N} 106.84251 0.19523 0.43956 ++ 0.00000 {?} 0.43204 0.43204 0 {?} 0 44 {7.HN} 7.94114 0.01852 0.05700 ++ 0.00000 {?} {7.N} 120.42155 0.19280 0.49226 ++ 0.00000 {?} 1.23264 1.23264 0 {?} 0 45 {46.HN} 7.93795 0.02288 0.08214 ++ 0.00000 {?} {46.N} 119.09701 0.25392 0.52813 ++ 0.00000 {?} 0.60298 0.60298 0 {?} 0 46 {89.HN} 7.91820 0.01460 0.02861 ++ 0.00000 {?} {89.N} 121.40639 0.18101 0.45536 ++ 0.00000 {?} 2.00357 2.00357 0 {?} 0 47 {64.HN} 7.92855 0.04073 0.04747 ++ 0.00000 {?} {64.N} 113.72501 0.26584 0.29916 ++ 0.00000 {?} 0.09189 0.09189 0 {?} 0 48 {6.HN} 7.89194 0.01942 0.06056 ++ 0.00000 {?} {6.N} 120.85183 0.23048 0.51861 ++ 0.00000 {?} 1.26395 1.26395 0 {?} 0 49 {22.HN} 7.88577 0.01868 0.08190 +P 0.00000 {?} {22.N} 120.18646 0.24005 0.46756 ++ 0.00000 {?} 0.64946 0.64946 0 {?} 0 50 {58.HN} 7.89366 0.01382 0.07388 P+ 0.00000 {?} {58.N} 117.58089 0.29993 0.67378 ++ 0.00000 {?} 0.75272 0.75272 0 {?} 0 51 {68.HN} 7.89896 0.02091 0.06118 ++ 0.00000 {?} {68.N} 109.24507 0.22913 0.50433 ++ 0.00000 {?} 0.56878 0.56878 0 {?} 0 52 {60.HN} 7.86261 0.02877 0.06162 +P 0.00000 {?} {60.N} 117.70973 0.27896 0.54276 ++ 0.00000 {?} 0.65163 0.65163 0 {?} 0 53 {71.HN} 7.84192 0.04125 0.06619 ++ 0.00000 {?} {71.N} 109.90440 0.30674 0.57175 ++ 0.00000 {?} 0.41450 0.41450 0 {?} 0 54 {49.HN} 7.84778 0.02318 0.06652 ++ 0.00000 {?} {49.N} 107.36832 0.24185 0.52689 ++ 0.00000 {?} 0.57431 0.57431 0 {?} 0 55 {10.HN} 7.82379 0.01916 0.06500 ++ 0.00000 {?} {10.N} 118.78056 0.23786 0.54180 ++ 0.00000 {?} 1.07029 1.07029 0 {?} 0 56 {16.HN} 7.81109 0.02041 0.06077 ++ 0.00000 {?} {16.N} 119.66638 0.19581 0.49844 ++ 0.00000 {?} 0.85753 0.85753 0 {?} 0 57 {75.HN} 7.80152 0.01821 0.04510 ++ 0.00000 {?} {75.N} 117.34151 0.20862 0.50278 ++ 0.00000 {?} 0.57925 0.57925 0 {?} 0 58 {31.HN} 7.79257 0.02440 0.08396 ++ 0.00000 {?} {31.N} 123.95915 0.28376 0.56051 ++ 0.00000 {?} 0.86754 0.86754 0 {?} 0 59 {56.HN} 7.77651 0.02281 0.06497 ++ 0.00000 {?} {56.N} 121.70095 0.18591 0.45038 ++ 0.00000 {?} 0.86506 0.86506 0 {?} 0 60 {86.HN} 7.77380 0.01954 0.06132 ++ 0.00000 {?} {86.N} 120.69076 0.24823 0.54639 ++ 0.00000 {?} 1.02563 1.02563 0 {?} 0 61 {35.HN} 7.76420 0.02515 0.06190 ++ 0.00000 {?} {35.N} 113.36985 0.22318 0.51048 ++ 0.00000 {?} 0.70311 0.70311 0 {?} 0 62 {80.HN} 7.73157 0.02376 0.11664 ++ 0.00000 {?} {80.N} 119.28470 0.26932 0.54537 ++ 0.00000 {?} 0.61003 0.61003 0 {?} 0 63 {84.HN} 7.73062 0.02006 0.06388 ++ 0.00000 {?} {84.N} 113.62354 0.24484 0.53808 ++ 0.00000 {?} 0.87780 0.87780 0 {?} 0 64 {41.HN} 7.69759 0.03223 0.04914 +P 0.00000 {?} {41.N} 119.43165 0.28763 0.52869 ++ 0.00000 {?} 0.35184 0.35184 0 {?} 0 65 {29.HN} 7.67315 0.02572 0.07484 ++ 0.00000 {?} {29.N} 122.88318 0.25894 0.51482 ++ 0.00000 {?} 0.35820 0.35820 0 {?} 0 66 {59.HN} 7.67300 0.02041 0.06841 ++ 0.00000 {?} {59.N} 118.40266 0.18523 0.42118 ++ 0.00000 {?} 0.57875 0.57875 0 {?} 0 67 {5.HN} 7.65357 0.01808 0.05153 ++ 0.00000 {?} {5.N} 120.95250 0.21270 0.49771 ++ 0.00000 {?} 0.81273 0.81273 0 {?} 0 68 {85.HN} 7.64964 0.01905 0.08987 P+ 0.00000 {?} {85.N} 119.97724 0.18254 0.43168 ++ 0.00000 {?} 0.77650 0.77650 0 {?} 0 69 {40.HN} 7.63018 0.03105 0.06426 ++ 0.00000 {?} {40.N} 117.47549 0.21885 0.54977 ++ 0.00000 {?} 0.50919 0.50919 0 {?} 0 70 {?} 7.59672 0.03493 0.04914 P+ 0.00000 {?} {?} 120.16279 0.20455 0.20455 ++ 0.00000 {?} 0.00000 0.05370 0 {?} 0 71 {8.HN} 7.54311 0.01829 0.08190 PP 0.00000 {?} {8.N} 120.11210 0.18583 0.45009 ++ 0.00000 {?} 0.96613 0.96613 0 {?} 0 72 {63.HN} 7.53016 0.02375 0.06376 ++ 0.00000 {?} {63.N} 116.03976 0.20208 0.53053 ++ 0.00000 {?} 0.80100 0.80100 0 {?} 0 73 {48.HN} 7.51271 0.02064 0.04562 ++ 0.00000 {?} {48.N} 117.86105 0.32923 0.72173 ++ 0.00000 {?} 0.39061 0.39061 0 {?} 0 74 {28.HN} 7.51414 0.02732 0.05206 ++ 0.00000 {?} {28.N} 115.45665 0.25152 0.46875 +P 0.00000 {?} 0.22036 0.22036 0 {?} 0 75 {44.HN} 7.49922 0.02165 0.04914 +P 0.00000 {?} {44.N} 120.09196 0.22177 0.53027 ++ 0.00000 {?} 0.76126 0.76126 0 {?} 0 76 {23.HN} 7.47415 0.01955 0.06231 ++ 0.00000 {?} {23.N} 118.91649 0.21789 0.49708 ++ 0.00000 {?} 0.57714 0.57714 0 {?} 0 77 {11.HN} 7.38933 0.01880 0.05500 ++ 0.00000 {?} {11.N} 115.00252 0.19880 0.47842 ++ 0.00000 {?} 0.81635 0.81635 0 {?} 0 78 {12.HN} 7.35242 0.01924 0.07647 ++ 0.00000 {?} {12.N} 120.78967 0.22810 0.63527 ++ 0.00000 {?} 1.03664 1.03664 0 {?} 0 79 {43.HN} 7.33142 0.01724 0.03457 ++ 0.00000 {?} {43.N} 121.10510 0.22079 0.51461 ++ 0.00000 {?} 0.85841 0.85841 0 {?} 0 80 {26.HN} 7.25262 0.02378 0.06314 ++ 0.00000 {?} {26.N} 119.13028 0.25388 0.55394 ++ 0.00000 {?} 0.84481 0.84481 0 {?} 0 81 {79.HN} 7.08652 0.02088 0.07577 ++ 0.00000 {?} {79.N} 117.89528 0.21788 0.50594 ++ 0.00000 {?} 0.70955 0.70955 0 {?} 0 82 {88.HN} 8.25013 0.01796 0.04847 ++ 0.00000 {?} {88.N} 121.70706 0.30966 0.55191 ++ 0.00000 {?} 0.12235 0.12235 0 {?} 0 83 {27.HN} 7.55548 0.05988 0.05988 ++ 0.00000 {?} {27.N} 117.90350 0.76420 0.76419 ++ 0.00000 {?} 0.05384 0.05384 0 {?} 0