REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vu9_1_A DATA FIRST_RESID 873 DATA SEQUENCE HMDTSILNLR YESNHLIDLS RYASKINIGS KVNFDPIDKN QIQLFNLESS DATA SEQUENCE KIEVILKNAI VYNSMYENFS TSFWIRIPKY FNSISLNNEY TIINCMENNS DATA SEQUENCE GWKVSLNYGE IIWTLQDTQE IKQRVVFKYS QMINISDYIN RWIFVTITNN DATA SEQUENCE RLNNSKIYIN GRLIDQKPIS NLGNIHASNN IMFKLDGCRD THRYIWIKYF DATA SEQUENCE NLFDKELNEK EIKDLYDNQS NSGILKDFWG DYLQYDKPYY MLNLYDPNKY DATA SEQUENCE VDVNNVGIRG YMYLKGPRGS VMTTNIYLNS SLYRGTKFII KKYASGNKDN DATA SEQUENCE IVRNNDRVYI NVVVKNKEYR LATNASQAGV EKILSALEIP DVGNLSQVVV DATA SEQUENCE MKSKNDQGIT NKCKMNLQDN NGNDIGFIGF HQFNNIAKLV ASNWYNRQIE DATA SEQUENCE RSSRTLGCSW EFIPVDDGWG ERPLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 873 H HA 0.000 nan 4.556 nan 0.000 0.296 873 H C 0.000 175.345 175.328 0.028 0.000 0.993 873 H CA 0.000 56.060 56.048 0.020 0.000 1.023 873 H CB 0.000 29.771 29.762 0.015 0.000 1.292 874 M N 1.617 121.293 119.600 0.127 0.000 2.322 874 M HA 0.236 4.682 4.480 -0.057 0.000 0.286 874 M C -1.746 174.611 176.300 0.096 0.000 1.111 874 M CA -0.857 54.506 55.300 0.106 0.000 0.941 874 M CB 1.886 34.547 32.600 0.102 0.000 1.671 874 M HN 0.004 nan 8.290 nan 0.000 0.470 875 D N 2.470 122.926 120.400 0.094 0.000 2.344 875 D HA 0.152 4.758 4.640 -0.057 0.000 0.253 875 D C 0.802 177.184 176.300 0.137 0.000 1.255 875 D CA 0.383 54.444 54.000 0.102 0.000 0.894 875 D CB 1.028 41.873 40.800 0.076 0.000 1.067 875 D HN 0.725 nan 8.370 nan 0.000 0.492 876 T N -0.191 114.466 114.554 0.172 0.000 2.971 876 T HA 0.123 4.438 4.350 -0.057 0.000 0.252 876 T C 0.981 175.829 174.700 0.246 0.000 1.022 876 T CA -0.348 61.889 62.100 0.228 0.000 0.980 876 T CB 0.048 69.070 68.868 0.256 0.000 1.044 876 T HN 0.180 nan 8.240 nan 0.000 0.501 877 S N 1.896 117.688 115.700 0.152 0.000 2.488 877 S HA 0.343 4.779 4.470 -0.057 0.000 0.278 877 S C 1.172 175.788 174.600 0.027 0.000 1.259 877 S CA -0.745 57.368 58.200 -0.146 0.000 1.061 877 S CB -0.259 62.804 63.200 -0.228 0.000 0.910 877 S HN 0.535 nan 8.310 nan 0.000 0.491 878 I N 2.751 123.332 120.570 0.020 0.000 3.956 878 I HA 0.489 4.625 4.170 -0.057 0.000 0.333 878 I C -0.402 175.800 176.117 0.141 0.000 1.302 878 I CA -0.184 61.202 61.300 0.143 0.000 1.122 878 I CB 0.255 38.254 38.000 -0.001 0.000 1.013 878 I HN 0.410 nan 8.210 nan 0.000 0.405 879 L N 1.766 123.035 121.223 0.078 0.000 2.588 879 L HA 0.570 4.875 4.340 -0.057 0.000 0.263 879 L C -1.905 175.018 176.870 0.089 0.000 0.935 879 L CA -0.384 54.549 54.840 0.155 0.000 0.891 879 L CB 1.918 44.139 42.059 0.270 0.000 1.318 879 L HN 0.110 nan 8.230 nan 0.000 0.409 880 N N 4.358 123.139 118.700 0.135 0.000 2.690 880 N HA 0.302 5.008 4.740 -0.057 0.000 0.255 880 N C -1.933 173.691 175.510 0.189 0.000 1.195 880 N CA -0.306 52.816 53.050 0.121 0.000 0.790 880 N CB 0.869 39.398 38.487 0.070 0.000 1.216 880 N HN 0.610 nan 8.380 nan 0.000 0.528 881 L N 3.406 124.791 121.223 0.269 0.000 2.278 881 L HA 0.575 4.880 4.340 -0.057 0.000 0.287 881 L C -0.544 176.492 176.870 0.277 0.000 1.072 881 L CA 0.209 55.205 54.840 0.258 0.000 0.819 881 L CB 0.007 42.232 42.059 0.277 0.000 1.176 881 L HN 0.354 nan 8.230 nan 0.000 0.435 882 R N 4.031 124.671 120.500 0.233 0.000 2.707 882 R HA 0.244 4.549 4.340 -0.057 0.000 0.272 882 R C -1.648 174.795 176.300 0.238 0.000 1.011 882 R CA -0.754 55.507 56.100 0.269 0.000 0.893 882 R CB 1.358 31.793 30.300 0.225 0.000 1.233 882 R HN 0.545 nan 8.270 nan 0.000 0.464 883 Y N 0.925 121.311 120.300 0.144 0.000 2.365 883 Y HA 0.304 4.819 4.550 -0.057 0.000 0.340 883 Y C -0.165 175.776 175.900 0.069 0.000 1.016 883 Y CA 0.286 58.436 58.100 0.082 0.000 1.196 883 Y CB 0.881 39.371 38.460 0.051 0.000 1.167 883 Y HN 0.587 nan 8.280 nan 0.000 0.509 884 E N 3.237 123.335 120.200 -0.169 0.000 2.321 884 E HA 0.275 4.591 4.350 -0.057 0.000 0.278 884 E C -0.572 175.926 176.600 -0.170 0.000 0.902 884 E CA -0.524 55.839 56.400 -0.063 0.000 0.758 884 E CB 1.794 31.490 29.700 -0.007 0.000 1.213 884 E HN 0.551 nan 8.360 nan 0.000 0.426 885 S N 3.591 119.254 115.700 -0.063 0.000 3.447 885 S HA -0.289 4.147 4.470 -0.057 0.000 0.371 885 S C -0.112 174.446 174.600 -0.070 0.000 0.951 885 S CA 1.758 59.941 58.200 -0.028 0.000 1.269 885 S CB -1.884 61.323 63.200 0.011 0.000 0.919 885 S HN 0.918 nan 8.310 nan 0.000 0.516 886 N N -1.055 117.469 118.700 -0.293 0.000 2.965 886 N HA -0.172 4.533 4.740 -0.057 0.000 0.232 886 N C -0.415 174.470 175.510 -1.042 0.000 0.913 886 N CA 1.624 54.402 53.050 -0.453 0.000 0.981 886 N CB -0.919 37.387 38.487 -0.302 0.000 1.077 886 N HN 0.837 nan 8.380 nan 0.000 0.589 887 H N -0.875 117.641 119.070 -0.922 0.000 2.961 887 H HA 0.567 5.088 4.556 -0.057 0.000 0.371 887 H C -1.056 173.874 175.328 -0.663 0.000 1.190 887 H CA -0.814 54.854 56.048 -0.634 0.000 1.138 887 H CB 1.183 30.770 29.762 -0.292 0.000 1.816 887 H HN 0.011 nan 8.280 nan 0.000 0.551 888 L N 3.982 125.114 121.223 -0.151 0.000 2.315 888 L HA 0.421 4.726 4.340 -0.057 0.000 0.283 888 L C -0.644 176.267 176.870 0.067 0.000 1.089 888 L CA 0.037 54.913 54.840 0.061 0.000 0.833 888 L CB -0.627 41.587 42.059 0.258 0.000 1.170 888 L HN 0.618 nan 8.230 nan 0.000 0.442 889 I N 0.281 120.888 120.570 0.063 0.000 3.042 889 I HA 0.565 4.700 4.170 -0.057 0.000 0.310 889 I C -1.036 175.137 176.117 0.095 0.000 1.117 889 I CA -1.045 60.290 61.300 0.059 0.000 1.003 889 I CB 2.030 40.039 38.000 0.015 0.000 1.228 889 I HN 0.380 nan 8.210 nan 0.000 0.443 890 D N 2.982 123.440 120.400 0.095 0.000 2.316 890 D HA 0.325 4.930 4.640 -0.057 0.000 0.245 890 D C 0.515 176.869 176.300 0.091 0.000 1.171 890 D CA -0.156 53.915 54.000 0.119 0.000 0.856 890 D CB 1.134 42.018 40.800 0.139 0.000 1.090 890 D HN 0.634 nan 8.370 nan 0.000 0.476 891 L N 2.442 123.720 121.223 0.091 0.000 2.554 891 L HA 0.040 4.346 4.340 -0.057 0.000 0.226 891 L C 1.339 178.242 176.870 0.055 0.000 1.137 891 L CA -0.074 54.804 54.840 0.064 0.000 0.863 891 L CB -0.553 41.544 42.059 0.064 0.000 0.985 891 L HN 0.351 nan 8.230 nan 0.000 0.451 892 S N 0.588 116.337 115.700 0.082 0.000 2.596 892 S HA 0.013 4.448 4.470 -0.057 0.000 0.260 892 S C 1.458 176.063 174.600 0.009 0.000 1.336 892 S CA -0.483 57.763 58.200 0.078 0.000 0.993 892 S CB 0.821 64.136 63.200 0.192 0.000 0.923 892 S HN 0.437 nan 8.310 nan 0.000 0.567 893 R N 0.015 120.442 120.500 -0.121 0.000 2.193 893 R HA -0.116 4.190 4.340 -0.057 0.000 0.229 893 R C 1.092 177.219 176.300 -0.288 0.000 1.110 893 R CA 1.629 57.576 56.100 -0.256 0.000 0.988 893 R CB -0.876 29.181 30.300 -0.406 0.000 0.871 893 R HN 0.763 nan 8.270 nan 0.000 0.458 894 Y N 0.953 121.278 120.300 0.042 0.000 2.516 894 Y HA 0.274 4.790 4.550 -0.058 0.000 0.291 894 Y C 1.454 177.381 175.900 0.045 0.000 1.131 894 Y CA 0.261 58.388 58.100 0.045 0.000 1.281 894 Y CB -0.049 38.445 38.460 0.057 0.000 1.013 894 Y HN 0.258 nan 8.280 nan 0.000 0.554 895 A N 0.555 123.463 122.820 0.147 0.000 2.596 895 A HA -0.243 4.043 4.320 -0.057 0.000 0.300 895 A C 0.748 178.401 177.584 0.116 0.000 1.495 895 A CA 0.618 52.715 52.037 0.100 0.000 0.769 895 A CB -2.116 16.914 19.000 0.051 0.000 1.047 895 A HN 0.258 nan 8.150 nan 0.000 0.436 896 S N -0.183 115.609 115.700 0.152 0.000 2.558 896 S HA 0.225 4.660 4.470 -0.057 0.000 0.288 896 S C 0.559 175.220 174.600 0.101 0.000 1.318 896 S CA 0.272 58.551 58.200 0.132 0.000 1.056 896 S CB 0.734 64.024 63.200 0.150 0.000 0.853 896 S HN 0.674 nan 8.310 nan 0.000 0.505 897 K N 2.397 122.846 120.400 0.083 0.000 2.249 897 K HA 0.254 4.540 4.320 -0.057 0.000 0.280 897 K C -0.785 175.860 176.600 0.074 0.000 1.033 897 K CA -0.388 55.938 56.287 0.065 0.000 0.946 897 K CB 0.274 32.805 32.500 0.051 0.000 1.005 897 K HN 0.366 nan 8.250 nan 0.000 0.469 898 I N 4.180 124.791 120.570 0.068 0.000 2.362 898 I HA 0.223 4.359 4.170 -0.057 0.000 0.289 898 I C -0.678 175.484 176.117 0.074 0.000 0.994 898 I CA -0.876 60.470 61.300 0.077 0.000 1.158 898 I CB 1.183 39.232 38.000 0.082 0.000 1.315 898 I HN 0.553 nan 8.210 nan 0.000 0.451 899 N N 7.714 126.459 118.700 0.075 0.000 2.446 899 N HA 0.515 5.221 4.740 -0.057 0.000 0.265 899 N C -0.536 175.024 175.510 0.082 0.000 0.975 899 N CA -0.345 52.748 53.050 0.073 0.000 0.928 899 N CB 2.496 41.019 38.487 0.059 0.000 1.160 899 N HN 0.470 nan 8.380 nan 0.000 0.495 900 I N 0.726 121.356 120.570 0.099 0.000 2.359 900 I HA 0.333 4.468 4.170 -0.057 0.000 0.294 900 I C 1.298 177.473 176.117 0.097 0.000 0.987 900 I CA -0.801 60.567 61.300 0.115 0.000 1.225 900 I CB 1.528 39.640 38.000 0.188 0.000 1.366 900 I HN 0.367 nan 8.210 nan 0.000 0.466 901 G N 2.453 111.300 108.800 0.077 0.000 2.606 901 G HA2 0.178 4.103 3.960 -0.057 0.000 0.252 901 G HA3 0.178 4.103 3.960 -0.057 0.000 0.252 901 G C 0.939 175.884 174.900 0.075 0.000 1.206 901 G CA -0.146 44.993 45.100 0.065 0.000 0.861 901 G HN 0.743 nan 8.290 nan 0.000 0.561 902 S N -0.593 115.145 115.700 0.063 0.000 2.515 902 S HA 0.042 4.477 4.470 -0.057 0.000 0.231 902 S C 1.173 175.813 174.600 0.066 0.000 0.987 902 S CA 0.627 58.866 58.200 0.065 0.000 0.936 902 S CB 0.145 63.373 63.200 0.046 0.000 0.766 902 S HN 0.381 nan 8.310 nan 0.000 0.528 903 K N 1.754 122.193 120.400 0.065 0.000 2.726 903 K HA 0.406 4.692 4.320 -0.057 0.000 0.209 903 K C -0.771 175.903 176.600 0.122 0.000 1.082 903 K CA -0.129 56.207 56.287 0.082 0.000 1.081 903 K CB 0.979 33.517 32.500 0.063 0.000 0.830 903 K HN 0.246 nan 8.250 nan 0.000 0.470 904 V N 1.736 121.677 119.914 0.047 0.000 2.509 904 V HA 0.198 4.284 4.120 -0.057 0.000 0.284 904 V C 0.104 176.113 176.094 -0.143 0.000 1.047 904 V CA -0.866 61.367 62.300 -0.112 0.000 0.952 904 V CB 1.390 33.099 31.823 -0.191 0.000 0.988 904 V HN 0.271 nan 8.190 nan 0.000 0.469 905 N N 2.940 121.464 118.700 -0.294 0.000 2.361 905 N HA 0.578 5.283 4.740 -0.057 0.000 0.302 905 N C -1.357 173.914 175.510 -0.399 0.000 1.074 905 N CA -0.431 52.513 53.050 -0.177 0.000 0.850 905 N CB 1.159 39.617 38.487 -0.049 0.000 1.228 905 N HN 0.370 nan 8.380 nan 0.000 0.491 906 F N 0.523 120.508 119.950 0.059 0.000 2.480 906 F HA 0.275 4.768 4.527 -0.058 0.000 0.329 906 F C 0.754 176.649 175.800 0.159 0.000 1.091 906 F CA -0.965 57.092 58.000 0.095 0.000 0.972 906 F CB 1.097 40.092 39.000 -0.010 0.000 1.150 906 F HN 0.362 nan 8.300 nan 0.000 0.467 907 D N 3.997 124.634 120.400 0.394 0.000 2.458 907 D HA 0.040 4.646 4.640 -0.057 0.000 0.243 907 D C -1.731 174.616 176.300 0.079 0.000 1.146 907 D CA -1.283 52.844 54.000 0.212 0.000 0.877 907 D CB 1.597 42.395 40.800 -0.004 0.000 1.176 907 D HN 0.206 nan 8.370 nan 0.000 0.461 908 P HA -0.112 nan 4.420 nan 0.000 0.217 908 P C 0.985 178.275 177.300 -0.016 0.000 1.148 908 P CA 1.143 64.260 63.100 0.028 0.000 0.828 908 P CB 0.261 31.988 31.700 0.045 0.000 0.783 909 I N -2.707 117.834 120.570 -0.049 0.000 3.172 909 I HA 0.120 4.256 4.170 -0.057 0.000 0.278 909 I C 0.694 176.740 176.117 -0.119 0.000 1.174 909 I CA 0.633 61.909 61.300 -0.040 0.000 1.445 909 I CB -0.138 37.870 38.000 0.014 0.000 1.175 909 I HN -0.211 nan 8.210 nan 0.000 0.447 910 D N 1.286 121.518 120.400 -0.280 0.000 2.462 910 D HA 0.187 4.793 4.640 -0.057 0.000 0.249 910 D C 0.603 176.772 176.300 -0.218 0.000 1.117 910 D CA -0.137 53.668 54.000 -0.325 0.000 0.900 910 D CB 0.763 41.159 40.800 -0.673 0.000 1.039 910 D HN 0.038 nan 8.370 nan 0.000 0.516 911 K N 1.706 121.955 120.400 -0.251 0.000 2.504 911 K HA 0.025 4.311 4.320 -0.057 0.000 0.195 911 K C 1.045 177.541 176.600 -0.172 0.000 1.036 911 K CA 0.054 56.107 56.287 -0.389 0.000 0.984 911 K CB 0.409 32.200 32.500 -1.181 0.000 0.788 911 K HN 0.319 nan 8.250 nan 0.000 0.488 912 N N 1.577 120.230 118.700 -0.078 0.000 2.459 912 N HA -0.070 4.636 4.740 -0.057 0.000 0.181 912 N C -0.002 175.486 175.510 -0.036 0.000 1.046 912 N CA 0.627 53.678 53.050 0.001 0.000 0.904 912 N CB 0.272 38.708 38.487 -0.085 0.000 0.964 912 N HN 0.371 nan 8.380 nan 0.000 0.444 913 Q N 0.845 120.634 119.800 -0.019 0.000 2.314 913 Q HA 0.340 4.646 4.340 -0.057 0.000 0.257 913 Q C -0.452 175.814 176.000 0.443 0.000 0.975 913 Q CA 0.197 56.114 55.803 0.190 0.000 0.933 913 Q CB 1.318 30.102 28.738 0.076 0.000 1.195 913 Q HN 0.157 nan 8.270 nan 0.000 0.426 914 I N 2.301 123.107 120.570 0.392 0.000 2.378 914 I HA 0.216 4.352 4.170 -0.057 0.000 0.291 914 I C -0.220 175.774 176.117 -0.205 0.000 0.992 914 I CA -0.588 60.693 61.300 -0.033 0.000 1.154 914 I CB 1.761 39.685 38.000 -0.127 0.000 1.315 914 I HN 0.468 nan 8.210 nan 0.000 0.448 915 Q N 6.897 126.234 119.800 -0.772 0.000 2.307 915 Q HA 0.596 4.901 4.340 -0.057 0.000 0.262 915 Q C -1.671 173.747 176.000 -0.970 0.000 0.961 915 Q CA -0.662 54.352 55.803 -1.315 0.000 0.882 915 Q CB 1.530 28.949 28.738 -2.197 0.000 1.264 915 Q HN 0.617 nan 8.270 nan 0.000 0.446 916 L N 4.858 125.637 121.223 -0.740 0.000 2.305 916 L HA 0.491 4.797 4.340 -0.057 0.000 0.284 916 L C -0.791 175.811 176.870 -0.446 0.000 1.013 916 L CA -0.634 53.932 54.840 -0.456 0.000 0.819 916 L CB 0.746 42.701 42.059 -0.172 0.000 1.227 916 L HN 0.601 nan 8.230 nan 0.000 0.417 917 F N 0.865 120.763 119.950 -0.088 0.000 2.375 917 F HA 0.236 4.729 4.527 -0.057 0.000 0.317 917 F C 1.220 177.015 175.800 -0.007 0.000 1.124 917 F CA -0.630 57.355 58.000 -0.025 0.000 1.050 917 F CB 0.396 39.359 39.000 -0.063 0.000 1.314 917 F HN 0.399 nan 8.300 nan 0.000 0.511 918 N N 1.891 120.719 118.700 0.214 0.000 3.178 918 N HA 0.245 4.950 4.740 -0.057 0.000 0.300 918 N C -1.567 173.978 175.510 0.059 0.000 1.242 918 N CA 0.281 53.380 53.050 0.082 0.000 1.192 918 N CB -0.811 37.684 38.487 0.013 0.000 1.463 918 N HN 0.436 nan 8.380 nan 0.000 0.539 919 L N 0.543 121.813 121.223 0.078 0.000 2.455 919 L HA 0.319 4.624 4.340 -0.057 0.000 0.264 919 L C 1.247 178.141 176.870 0.040 0.000 0.968 919 L CA -0.829 54.037 54.840 0.043 0.000 0.827 919 L CB 2.029 44.114 42.059 0.043 0.000 1.317 919 L HN -0.011 nan 8.230 nan 0.000 0.407 920 E N 0.513 120.725 120.200 0.020 0.000 2.130 920 E HA -0.153 4.163 4.350 -0.057 0.000 0.196 920 E C 1.457 178.072 176.600 0.026 0.000 0.998 920 E CA 1.551 57.962 56.400 0.019 0.000 0.806 920 E CB 0.116 29.821 29.700 0.008 0.000 0.738 920 E HN 0.579 nan 8.360 nan 0.000 0.459 921 S N -0.024 115.693 115.700 0.029 0.000 2.593 921 S HA 0.033 4.468 4.470 -0.057 0.000 0.217 921 S C 0.921 175.549 174.600 0.048 0.000 0.966 921 S CA -0.075 58.146 58.200 0.034 0.000 0.914 921 S CB 0.245 63.461 63.200 0.027 0.000 0.776 921 S HN -0.032 nan 8.310 nan 0.000 0.523 922 S N 2.968 118.704 115.700 0.060 0.000 3.170 922 S HA 0.349 4.785 4.470 -0.057 0.000 0.257 922 S C -0.368 174.254 174.600 0.035 0.000 1.284 922 S CA -0.709 57.530 58.200 0.066 0.000 0.973 922 S CB -0.622 62.660 63.200 0.137 0.000 1.330 922 S HN 0.542 nan 8.310 nan 0.000 0.493 923 K N 2.317 122.736 120.400 0.031 0.000 2.575 923 K HA 0.598 4.884 4.320 -0.057 0.000 0.279 923 K C -1.629 175.002 176.600 0.051 0.000 0.969 923 K CA -0.978 55.337 56.287 0.047 0.000 0.868 923 K CB 1.108 33.638 32.500 0.051 0.000 1.457 923 K HN 0.300 nan 8.250 nan 0.000 0.426 924 I N 1.372 121.996 120.570 0.090 0.000 2.533 924 I HA 0.274 4.410 4.170 -0.057 0.000 0.290 924 I C -0.986 175.232 176.117 0.168 0.000 1.056 924 I CA -0.743 60.606 61.300 0.081 0.000 1.057 924 I CB 2.354 40.325 38.000 -0.047 0.000 1.240 924 I HN 0.617 nan 8.210 nan 0.000 0.423 925 E N 5.220 125.493 120.200 0.122 0.000 2.158 925 E HA 0.523 4.839 4.350 -0.057 0.000 0.271 925 E C -1.262 175.413 176.600 0.125 0.000 0.911 925 E CA -0.729 55.744 56.400 0.121 0.000 0.767 925 E CB 2.899 32.640 29.700 0.068 0.000 1.120 925 E HN 0.210 nan 8.360 nan 0.000 0.405 926 V N 4.755 124.764 119.914 0.158 0.000 2.398 926 V HA 0.333 4.419 4.120 -0.057 0.000 0.286 926 V C -0.104 176.055 176.094 0.108 0.000 1.026 926 V CA -0.609 61.781 62.300 0.150 0.000 0.868 926 V CB 1.139 33.099 31.823 0.229 0.000 0.982 926 V HN 0.623 nan 8.190 nan 0.000 0.443 927 I N 6.165 126.790 120.570 0.091 0.000 2.306 927 I HA 0.335 4.471 4.170 -0.057 0.000 0.288 927 I C -0.259 175.905 176.117 0.078 0.000 1.036 927 I CA -0.196 61.145 61.300 0.068 0.000 1.221 927 I CB 0.904 38.937 38.000 0.055 0.000 1.385 927 I HN 0.369 nan 8.210 nan 0.000 0.472 928 L N 6.932 128.198 121.223 0.072 0.000 2.349 928 L HA 0.306 4.611 4.340 -0.057 0.000 0.275 928 L C 0.544 177.444 176.870 0.050 0.000 1.115 928 L CA -0.871 54.011 54.840 0.070 0.000 0.820 928 L CB 0.364 42.465 42.059 0.069 0.000 1.135 928 L HN 0.446 nan 8.230 nan 0.000 0.445 929 K N 2.601 123.032 120.400 0.052 0.000 2.485 929 K HA -0.034 4.252 4.320 -0.057 0.000 0.277 929 K C 0.726 177.334 176.600 0.013 0.000 0.990 929 K CA 0.246 56.562 56.287 0.049 0.000 0.994 929 K CB 0.370 32.926 32.500 0.093 0.000 0.906 929 K HN 0.586 nan 8.250 nan 0.000 0.488 930 N N 1.386 120.099 118.700 0.021 0.000 2.137 930 N HA -0.246 4.459 4.740 -0.057 0.000 0.190 930 N C 1.526 177.023 175.510 -0.022 0.000 1.017 930 N CA 1.278 54.332 53.050 0.007 0.000 0.859 930 N CB -0.040 38.456 38.487 0.015 0.000 1.002 930 N HN 0.654 nan 8.380 nan 0.000 0.428 931 A N 1.241 124.048 122.820 -0.021 0.000 2.070 931 A HA -0.090 4.195 4.320 -0.057 0.000 0.220 931 A C 1.886 179.398 177.584 -0.119 0.000 1.159 931 A CA 0.980 52.991 52.037 -0.043 0.000 0.656 931 A CB -0.584 18.427 19.000 0.018 0.000 0.800 931 A HN 0.531 nan 8.150 nan 0.000 0.453 932 I N -3.691 116.777 120.570 -0.169 0.000 4.025 932 I HA 0.294 4.430 4.170 -0.057 0.000 0.336 932 I C -0.283 175.789 176.117 -0.076 0.000 1.390 932 I CA -0.507 60.668 61.300 -0.208 0.000 1.099 932 I CB 0.304 38.047 38.000 -0.429 0.000 1.049 932 I HN -0.161 nan 8.210 nan 0.000 0.394 933 V N 2.092 121.978 119.914 -0.046 0.000 2.599 933 V HA -0.099 3.986 4.120 -0.057 0.000 0.300 933 V C -0.147 175.923 176.094 -0.040 0.000 1.034 933 V CA 0.192 62.496 62.300 0.006 0.000 1.115 933 V CB -0.062 31.773 31.823 0.020 0.000 0.934 933 V HN 0.305 nan 8.190 nan 0.000 0.485 934 Y N 5.767 126.021 120.300 -0.075 0.000 2.436 934 Y HA 0.252 4.768 4.550 -0.057 0.000 0.336 934 Y C 0.668 176.471 175.900 -0.162 0.000 1.049 934 Y CA 0.163 58.168 58.100 -0.159 0.000 1.294 934 Y CB 0.347 38.669 38.460 -0.230 0.000 1.179 934 Y HN 0.767 nan 8.280 nan 0.000 0.520 935 N N 4.908 123.223 118.700 -0.641 0.000 2.732 935 N HA 0.255 4.960 4.740 -0.057 0.000 0.247 935 N C -1.939 173.240 175.510 -0.551 0.000 1.305 935 N CA -0.021 52.704 53.050 -0.541 0.000 0.762 935 N CB 0.507 38.566 38.487 -0.713 0.000 1.361 935 N HN 0.524 nan 8.380 nan 0.000 0.545 936 S N 2.258 117.675 115.700 -0.472 0.000 2.552 936 S HA 0.371 4.806 4.470 -0.057 0.000 0.272 936 S C 0.197 174.763 174.600 -0.057 0.000 1.150 936 S CA -0.397 57.559 58.200 -0.407 0.000 0.849 936 S CB 1.637 64.323 63.200 -0.856 0.000 1.113 936 S HN 0.474 nan 8.310 nan 0.000 0.458 937 M N 1.965 121.588 119.600 0.038 0.000 2.465 937 M HA 0.196 4.642 4.480 -0.057 0.000 0.249 937 M C 0.698 177.138 176.300 0.233 0.000 1.130 937 M CA 0.631 56.031 55.300 0.166 0.000 1.067 937 M CB 0.115 32.830 32.600 0.192 0.000 1.394 937 M HN 0.812 nan 8.290 nan 0.000 0.483 938 Y N -2.176 118.185 120.300 0.102 0.000 2.459 938 Y HA 0.474 4.989 4.550 -0.057 0.000 0.271 938 Y C -0.170 175.822 175.900 0.152 0.000 1.063 938 Y CA -0.902 57.265 58.100 0.112 0.000 1.216 938 Y CB -0.076 38.421 38.460 0.061 0.000 1.335 938 Y HN -0.108 nan 8.280 nan 0.000 0.550 939 E N 3.110 123.040 120.200 -0.449 0.000 2.324 939 E HA 0.109 4.424 4.350 -0.057 0.000 0.271 939 E C -0.675 176.089 176.600 0.273 0.000 1.028 939 E CA -0.280 56.007 56.400 -0.190 0.000 0.890 939 E CB 0.323 29.787 29.700 -0.393 0.000 1.004 939 E HN 0.284 nan 8.360 nan 0.000 0.431 940 N N 2.766 121.618 118.700 0.254 0.000 2.513 940 N HA 0.418 5.124 4.740 -0.057 0.000 0.274 940 N C -0.704 175.050 175.510 0.406 0.000 1.189 940 N CA -0.112 53.113 53.050 0.291 0.000 0.975 940 N CB 0.528 39.108 38.487 0.155 0.000 1.157 940 N HN 0.401 nan 8.380 nan 0.000 0.465 941 F N -2.395 117.589 119.950 0.056 0.000 2.693 941 F HA 0.724 5.217 4.527 -0.057 0.000 0.309 941 F C -0.995 174.764 175.800 -0.068 0.000 1.129 941 F CA -0.873 57.146 58.000 0.031 0.000 0.948 941 F CB 1.101 40.133 39.000 0.053 0.000 1.315 941 F HN 0.219 nan 8.300 nan 0.000 0.447 942 S N 0.249 115.904 115.700 -0.074 0.000 2.618 942 S HA 0.774 5.209 4.470 -0.057 0.000 0.277 942 S C -1.299 173.251 174.600 -0.084 0.000 1.138 942 S CA -0.830 57.197 58.200 -0.289 0.000 0.844 942 S CB 2.056 65.095 63.200 -0.268 0.000 1.127 942 S HN 0.945 nan 8.310 nan 0.000 0.474 943 T N 1.083 115.460 114.554 -0.294 0.000 2.909 943 T HA 0.768 5.083 4.350 -0.057 0.000 0.299 943 T C -1.350 173.228 174.700 -0.203 0.000 1.073 943 T CA -0.440 61.535 62.100 -0.208 0.000 0.999 943 T CB 1.172 69.852 68.868 -0.314 0.000 1.098 943 T HN 0.836 nan 8.240 nan 0.000 0.477 944 S N 2.779 118.426 115.700 -0.088 0.000 2.569 944 S HA 0.963 5.398 4.470 -0.057 0.000 0.280 944 S C -1.148 173.515 174.600 0.106 0.000 1.111 944 S CA -0.811 57.294 58.200 -0.158 0.000 0.887 944 S CB 1.547 64.777 63.200 0.050 0.000 1.095 944 S HN 1.077 nan 8.310 nan 0.000 0.476 945 F N -2.733 117.233 119.950 0.026 0.000 2.799 945 F HA 0.772 5.265 4.527 -0.056 0.000 0.316 945 F C -2.411 173.610 175.800 0.368 0.000 1.155 945 F CA -1.634 56.588 58.000 0.370 0.000 0.916 945 F CB 0.213 39.516 39.000 0.505 0.000 1.294 945 F HN 0.647 nan 8.300 nan 0.000 0.447 946 W N 2.780 124.498 121.300 0.696 0.000 2.512 946 W HA 0.815 5.440 4.660 -0.059 0.000 0.335 946 W C -0.728 176.315 176.519 0.873 0.000 1.088 946 W CA -0.853 56.897 57.345 0.674 0.000 1.236 946 W CB 1.765 31.553 29.460 0.547 0.000 1.307 946 W HN 0.710 nan 8.180 nan 0.000 0.567 947 I N 1.906 123.046 120.570 0.950 0.000 2.894 947 I HA 0.517 4.652 4.170 -0.057 0.000 0.302 947 I C -1.132 175.118 176.117 0.222 0.000 1.188 947 I CA -1.397 60.285 61.300 0.636 0.000 1.014 947 I CB 2.023 40.369 38.000 0.578 0.000 1.242 947 I HN 0.462 nan 8.210 nan 0.000 0.430 948 R N 7.199 127.577 120.500 -0.203 0.000 2.473 948 R HA 0.620 4.926 4.340 -0.057 0.000 0.303 948 R C -1.911 174.322 176.300 -0.112 0.000 1.002 948 R CA -0.461 55.406 56.100 -0.388 0.000 0.884 948 R CB 1.245 30.862 30.300 -1.137 0.000 1.173 948 R HN 0.563 nan 8.270 nan 0.000 0.464 949 I N 6.933 127.467 120.570 -0.060 0.000 2.355 949 I HA 0.375 4.510 4.170 -0.057 0.000 0.288 949 I C -1.911 174.106 176.117 -0.167 0.000 0.999 949 I CA -2.479 58.778 61.300 -0.071 0.000 1.163 949 I CB 1.829 39.854 38.000 0.041 0.000 1.316 949 I HN 0.416 nan 8.210 nan 0.000 0.454 950 P HA -0.016 nan 4.420 nan 0.000 0.268 950 P C -0.507 176.497 177.300 -0.493 0.000 1.208 950 P CA -0.360 62.529 63.100 -0.352 0.000 0.777 950 P CB 0.743 32.115 31.700 -0.547 0.000 0.875 951 K N 1.938 122.048 120.400 -0.484 0.000 2.527 951 K HA -0.032 4.254 4.320 -0.057 0.000 0.278 951 K C -0.465 175.456 176.600 -1.131 0.000 0.981 951 K CA 0.286 56.155 56.287 -0.697 0.000 1.009 951 K CB -0.201 31.801 32.500 -0.830 0.000 0.895 951 K HN 0.289 nan 8.250 nan 0.000 0.493 952 Y N 3.706 123.705 120.300 -0.501 0.000 2.402 952 Y HA 0.066 4.581 4.550 -0.058 0.000 0.333 952 Y C 0.409 176.135 175.900 -0.290 0.000 1.076 952 Y CA -0.016 57.914 58.100 -0.285 0.000 1.299 952 Y CB 0.434 38.954 38.460 0.100 0.000 1.197 952 Y HN 0.534 nan 8.280 nan 0.000 0.517 953 F N -0.315 119.791 119.950 0.260 0.000 2.653 953 F HA 0.130 4.622 4.527 -0.057 0.000 0.288 953 F C 0.861 176.794 175.800 0.223 0.000 1.121 953 F CA -0.107 58.050 58.000 0.262 0.000 1.384 953 F CB 0.381 39.456 39.000 0.125 0.000 1.115 953 F HN 0.426 nan 8.300 nan 0.000 0.599 954 N N -0.155 118.753 118.700 0.346 0.000 2.240 954 N HA 0.079 4.784 4.740 -0.057 0.000 0.302 954 N C 0.807 176.381 175.510 0.106 0.000 1.106 954 N CA 0.480 53.651 53.050 0.200 0.000 0.778 954 N CB 2.000 40.601 38.487 0.189 0.000 1.431 954 N HN -0.011 nan 8.380 nan 0.000 0.479 955 S N 2.261 117.979 115.700 0.031 0.000 2.469 955 S HA -0.126 4.309 4.470 -0.057 0.000 0.238 955 S C 1.854 176.434 174.600 -0.033 0.000 0.998 955 S CA 0.410 58.584 58.200 -0.043 0.000 0.957 955 S CB -0.345 62.822 63.200 -0.055 0.000 0.764 955 S HN 0.676 nan 8.310 nan 0.000 0.514 956 I N 1.542 122.121 120.570 0.016 0.000 2.567 956 I HA -0.113 4.023 4.170 -0.057 0.000 0.257 956 I C 1.755 177.886 176.117 0.023 0.000 1.184 956 I CA 0.939 62.250 61.300 0.017 0.000 1.451 956 I CB -0.119 37.903 38.000 0.036 0.000 1.089 956 I HN 0.230 nan 8.210 nan 0.000 0.441 957 S N 0.377 116.108 115.700 0.052 0.000 2.527 957 S HA 0.191 4.627 4.470 -0.057 0.000 0.222 957 S C 0.795 175.369 174.600 -0.044 0.000 0.985 957 S CA -0.088 58.157 58.200 0.075 0.000 0.921 957 S CB -0.221 63.136 63.200 0.262 0.000 0.772 957 S HN 0.241 nan 8.310 nan 0.000 0.529 958 L N 2.347 123.486 121.223 -0.140 0.000 2.456 958 L HA 0.146 4.452 4.340 -0.057 0.000 0.272 958 L C 0.182 176.989 176.870 -0.104 0.000 1.189 958 L CA -0.157 54.547 54.840 -0.227 0.000 0.846 958 L CB -0.184 41.699 42.059 -0.294 0.000 1.111 958 L HN 0.288 nan 8.230 nan 0.000 0.475 959 N N 2.004 120.654 118.700 -0.083 0.000 2.705 959 N HA -0.274 4.432 4.740 -0.057 0.000 0.255 959 N C -0.357 175.148 175.510 -0.008 0.000 1.008 959 N CA 0.575 53.600 53.050 -0.042 0.000 0.742 959 N CB -1.101 37.356 38.487 -0.050 0.000 0.906 959 N HN 0.711 nan 8.380 nan 0.000 0.541 960 N N 0.426 119.141 118.700 0.025 0.000 2.707 960 N HA 0.057 4.762 4.740 -0.057 0.000 0.249 960 N C -1.219 174.393 175.510 0.170 0.000 1.299 960 N CA -0.314 52.786 53.050 0.083 0.000 0.769 960 N CB 0.730 39.267 38.487 0.083 0.000 1.236 960 N HN 0.296 nan 8.380 nan 0.000 0.524 961 E N 2.832 123.093 120.200 0.101 0.000 2.344 961 E HA 0.004 4.319 4.350 -0.057 0.000 0.270 961 E C -1.220 175.481 176.600 0.168 0.000 1.021 961 E CA -0.093 56.354 56.400 0.078 0.000 0.887 961 E CB 0.462 30.167 29.700 0.009 0.000 0.997 961 E HN 0.493 nan 8.360 nan 0.000 0.429 962 Y N 0.456 120.778 120.300 0.037 0.000 2.406 962 Y HA 0.411 4.926 4.550 -0.057 0.000 0.340 962 Y C -0.410 175.513 175.900 0.038 0.000 0.975 962 Y CA -1.287 56.834 58.100 0.036 0.000 1.056 962 Y CB 0.947 39.438 38.460 0.051 0.000 1.210 962 Y HN 0.120 nan 8.280 nan 0.000 0.448 963 T N 4.688 119.286 114.554 0.073 0.000 2.930 963 T HA 0.230 4.546 4.350 -0.057 0.000 0.306 963 T C 1.189 175.913 174.700 0.040 0.000 1.045 963 T CA 0.196 62.296 62.100 0.000 0.000 1.134 963 T CB 0.626 69.483 68.868 -0.018 0.000 0.961 963 T HN 0.826 nan 8.240 nan 0.000 0.545 964 I N -0.891 119.671 120.570 -0.013 0.000 4.338 964 I HA 0.478 4.613 4.170 -0.057 0.000 0.315 964 I C -0.064 175.997 176.117 -0.093 0.000 1.262 964 I CA -0.010 61.297 61.300 0.011 0.000 1.298 964 I CB 0.531 38.557 38.000 0.045 0.000 1.257 964 I HN 0.351 nan 8.210 nan 0.000 0.444 965 I N 2.611 123.086 120.570 -0.157 0.000 2.468 965 I HA 0.406 4.542 4.170 -0.057 0.000 0.284 965 I C -1.332 174.618 176.117 -0.278 0.000 1.038 965 I CA -0.425 60.649 61.300 -0.377 0.000 1.083 965 I CB 1.601 39.349 38.000 -0.419 0.000 1.223 965 I HN 0.082 nan 8.210 nan 0.000 0.443 966 N N 5.079 123.538 118.700 -0.401 0.000 2.372 966 N HA 0.378 5.083 4.740 -0.057 0.000 0.285 966 N C -1.072 174.070 175.510 -0.614 0.000 1.008 966 N CA -0.362 52.447 53.050 -0.401 0.000 0.880 966 N CB 2.115 40.448 38.487 -0.257 0.000 1.239 966 N HN 0.678 nan 8.380 nan 0.000 0.484 967 C N 5.696 124.464 119.300 -0.887 0.000 2.955 967 C HA 0.470 4.896 4.460 -0.057 0.000 0.229 967 C C -0.939 173.643 174.990 -0.680 0.000 1.842 967 C CA -0.505 57.919 59.018 -0.990 0.000 1.539 967 C CB -1.340 25.238 27.740 -1.936 0.000 2.869 967 C HN 0.592 nan 8.230 nan 0.000 0.503 968 M N 2.014 121.357 119.600 -0.428 0.000 2.300 968 M HA 0.494 4.940 4.480 -0.057 0.000 0.348 968 M C -0.486 175.690 176.300 -0.206 0.000 1.151 968 M CA 0.288 55.425 55.300 -0.271 0.000 1.046 968 M CB 1.428 33.902 32.600 -0.210 0.000 1.647 968 M HN 0.428 nan 8.290 nan 0.000 0.451 969 E N 2.359 122.459 120.200 -0.167 0.000 2.278 969 E HA 0.358 4.674 4.350 -0.057 0.000 0.272 969 E C -0.862 175.656 176.600 -0.135 0.000 0.890 969 E CA -0.186 56.124 56.400 -0.150 0.000 0.770 969 E CB 0.789 30.387 29.700 -0.170 0.000 1.212 969 E HN 0.634 nan 8.360 nan 0.000 0.415 970 N N 4.399 123.032 118.700 -0.112 0.000 2.727 970 N HA -0.231 4.475 4.740 -0.057 0.000 0.249 970 N C -0.792 174.672 175.510 -0.076 0.000 1.048 970 N CA 1.119 54.114 53.050 -0.093 0.000 0.714 970 N CB -1.419 37.002 38.487 -0.109 0.000 0.959 970 N HN 0.774 nan 8.380 nan 0.000 0.544 971 N N -2.163 116.492 118.700 -0.074 0.000 2.725 971 N HA -0.202 4.504 4.740 -0.057 0.000 0.249 971 N C -0.742 174.738 175.510 -0.050 0.000 1.103 971 N CA 1.507 54.521 53.050 -0.060 0.000 0.707 971 N CB -0.998 37.463 38.487 -0.044 0.000 1.043 971 N HN 0.647 nan 8.380 nan 0.000 0.553 972 S N -1.853 113.812 115.700 -0.059 0.000 2.564 972 S HA 0.834 5.270 4.470 -0.057 0.000 0.274 972 S C 0.304 174.877 174.600 -0.045 0.000 1.124 972 S CA 0.621 58.805 58.200 -0.026 0.000 0.869 972 S CB 2.074 65.287 63.200 0.021 0.000 1.105 972 S HN 0.936 nan 8.310 nan 0.000 0.472 973 G N 2.516 111.309 108.800 -0.013 0.000 2.255 973 G HA2 0.090 4.016 3.960 -0.057 0.000 0.216 973 G HA3 0.090 4.016 3.960 -0.057 0.000 0.216 973 G C -1.480 173.400 174.900 -0.032 0.000 1.307 973 G CA -0.164 44.910 45.100 -0.044 0.000 1.162 973 G HN 1.273 nan 8.290 nan 0.000 0.494 974 W N 0.720 121.908 121.300 -0.187 0.000 3.031 974 W HA 0.828 5.454 4.660 -0.057 0.000 0.337 974 W C -0.679 175.615 176.519 -0.375 0.000 1.187 974 W CA -0.759 56.339 57.345 -0.411 0.000 1.166 974 W CB 1.568 30.768 29.460 -0.432 0.000 1.437 974 W HN 1.103 nan 8.180 nan 0.000 0.551 975 K N 0.096 120.400 120.400 -0.160 0.000 2.568 975 K HA 0.640 4.926 4.320 -0.057 0.000 0.273 975 K C -2.070 174.593 176.600 0.104 0.000 0.951 975 K CA -0.941 55.331 56.287 -0.025 0.000 0.854 975 K CB 2.129 34.544 32.500 -0.141 0.000 1.424 975 K HN 0.250 nan 8.250 nan 0.000 0.427 976 V N 1.933 122.010 119.914 0.272 0.000 2.427 976 V HA 0.489 4.575 4.120 -0.057 0.000 0.286 976 V C -0.309 175.846 176.094 0.103 0.000 1.034 976 V CA -0.349 62.134 62.300 0.306 0.000 0.893 976 V CB 1.107 33.154 31.823 0.373 0.000 0.982 976 V HN 0.964 nan 8.190 nan 0.000 0.452 977 S N 5.428 121.167 115.700 0.066 0.000 2.671 977 S HA 0.893 5.329 4.470 -0.057 0.000 0.299 977 S C -0.987 173.539 174.600 -0.123 0.000 1.116 977 S CA -0.917 57.241 58.200 -0.070 0.000 0.912 977 S CB 1.974 65.128 63.200 -0.076 0.000 1.130 977 S HN 0.425 nan 8.310 nan 0.000 0.501 978 L N 0.997 121.978 121.223 -0.403 0.000 2.301 978 L HA 0.731 5.037 4.340 -0.057 0.000 0.264 978 L C -0.352 176.285 176.870 -0.388 0.000 1.016 978 L CA -0.881 53.726 54.840 -0.388 0.000 0.821 978 L CB 1.942 43.723 42.059 -0.463 0.000 1.346 978 L HN 0.761 nan 8.230 nan 0.000 0.429 979 N N -0.985 117.619 118.700 -0.160 0.000 3.106 979 N HA 0.174 4.880 4.740 -0.057 0.000 0.253 979 N C -1.459 173.860 175.510 -0.318 0.000 1.506 979 N CA -0.646 52.341 53.050 -0.105 0.000 0.876 979 N CB 1.154 39.588 38.487 -0.087 0.000 1.452 979 N HN 0.430 nan 8.380 nan 0.000 0.542 980 Y N 1.645 121.576 120.300 -0.615 0.000 2.804 980 Y HA 0.207 4.723 4.550 -0.057 0.000 0.338 980 Y C 1.480 176.978 175.900 -0.669 0.000 1.252 980 Y CA 1.694 59.203 58.100 -0.984 0.000 1.576 980 Y CB -0.501 37.610 38.460 -0.582 0.000 1.223 980 Y HN 0.725 nan 8.280 nan 0.000 0.536 981 G N 4.143 112.204 108.800 -1.232 0.000 2.203 981 G HA2 -0.281 3.644 3.960 -0.057 0.000 0.263 981 G HA3 -0.281 3.644 3.960 -0.057 0.000 0.263 981 G C -0.193 174.014 174.900 -1.155 0.000 1.012 981 G CA 0.460 44.663 45.100 -1.495 0.000 0.749 981 G HN 0.676 nan 8.290 nan 0.000 0.512 982 E N -1.104 118.763 120.200 -0.555 0.000 2.356 982 E HA 0.633 4.949 4.350 -0.057 0.000 0.275 982 E C -0.454 176.165 176.600 0.031 0.000 0.904 982 E CA -0.945 55.305 56.400 -0.250 0.000 0.757 982 E CB 2.015 31.599 29.700 -0.193 0.000 1.232 982 E HN 0.222 nan 8.360 nan 0.000 0.442 983 I N 3.323 123.978 120.570 0.142 0.000 2.406 983 I HA 0.463 4.599 4.170 -0.057 0.000 0.290 983 I C -0.677 175.546 176.117 0.176 0.000 0.999 983 I CA -0.675 60.758 61.300 0.221 0.000 1.124 983 I CB 1.214 39.426 38.000 0.353 0.000 1.289 983 I HN 0.316 nan 8.210 nan 0.000 0.441 984 I N 5.445 126.108 120.570 0.155 0.000 2.498 984 I HA 0.327 4.463 4.170 -0.057 0.000 0.290 984 I C -0.974 175.300 176.117 0.261 0.000 1.032 984 I CA -0.460 60.932 61.300 0.154 0.000 1.073 984 I CB 2.266 40.305 38.000 0.064 0.000 1.251 984 I HN 0.597 nan 8.210 nan 0.000 0.426 985 W N 6.229 127.558 121.300 0.049 0.000 2.529 985 W HA 0.588 5.214 4.660 -0.056 0.000 0.321 985 W C -1.438 175.114 176.519 0.056 0.000 1.047 985 W CA -0.423 56.961 57.345 0.065 0.000 1.216 985 W CB 2.025 31.497 29.460 0.020 0.000 1.357 985 W HN 0.395 nan 8.180 nan 0.000 0.489 986 T N 6.790 121.097 114.554 -0.411 0.000 2.848 986 T HA 0.518 4.834 4.350 -0.057 0.000 0.285 986 T C -0.396 173.966 174.700 -0.564 0.000 0.995 986 T CA -0.541 61.346 62.100 -0.354 0.000 0.970 986 T CB 1.692 70.451 68.868 -0.181 0.000 0.976 986 T HN 0.277 nan 8.240 nan 0.000 0.441 987 L N 2.725 123.754 121.223 -0.325 0.000 2.346 987 L HA 0.671 4.976 4.340 -0.057 0.000 0.274 987 L C -0.246 176.586 176.870 -0.064 0.000 1.007 987 L CA -0.791 53.948 54.840 -0.168 0.000 0.818 987 L CB 2.125 44.175 42.059 -0.015 0.000 1.284 987 L HN 0.548 nan 8.230 nan 0.000 0.424 988 Q N 1.923 121.707 119.800 -0.026 0.000 2.271 988 Q HA 0.245 4.550 4.340 -0.057 0.000 0.268 988 Q C -1.508 174.512 176.000 0.033 0.000 1.021 988 Q CA -0.792 55.008 55.803 -0.005 0.000 0.802 988 Q CB 2.545 31.263 28.738 -0.033 0.000 1.282 988 Q HN 0.709 nan 8.270 nan 0.000 0.431 989 D N 1.011 121.440 120.400 0.047 0.000 2.447 989 D HA 0.065 4.671 4.640 -0.057 0.000 0.265 989 D C 0.847 177.178 176.300 0.053 0.000 1.250 989 D CA 0.140 54.183 54.000 0.071 0.000 1.046 989 D CB 0.515 41.363 40.800 0.079 0.000 1.095 989 D HN 0.564 nan 8.370 nan 0.000 0.555 990 T N -3.533 111.059 114.554 0.063 0.000 3.129 990 T HA 0.009 4.324 4.350 -0.057 0.000 0.251 990 T C 0.645 175.363 174.700 0.031 0.000 1.117 990 T CA 0.092 62.220 62.100 0.047 0.000 1.034 990 T CB -0.172 68.735 68.868 0.065 0.000 0.968 990 T HN 0.312 nan 8.240 nan 0.000 0.526 991 Q N 1.074 120.893 119.800 0.032 0.000 2.175 991 Q HA 0.246 4.552 4.340 -0.057 0.000 0.225 991 Q C -0.158 175.851 176.000 0.016 0.000 0.837 991 Q CA -0.093 55.724 55.803 0.022 0.000 1.032 991 Q CB 0.147 28.901 28.738 0.027 0.000 1.137 991 Q HN 0.735 nan 8.270 nan 0.000 0.483 992 E N 0.703 120.910 120.200 0.012 0.000 2.586 992 E HA -0.183 4.133 4.350 -0.057 0.000 0.259 992 E C -0.359 176.244 176.600 0.006 0.000 1.107 992 E CA 0.261 56.663 56.400 0.003 0.000 0.754 992 E CB -0.902 28.797 29.700 -0.003 0.000 1.335 992 E HN 0.258 nan 8.360 nan 0.000 0.411 993 I N 1.332 121.912 120.570 0.015 0.000 2.331 993 I HA 0.277 4.413 4.170 -0.057 0.000 0.292 993 I C 0.644 176.770 176.117 0.016 0.000 0.998 993 I CA 0.062 61.373 61.300 0.018 0.000 1.267 993 I CB 1.143 39.159 38.000 0.028 0.000 1.386 993 I HN -0.008 nan 8.210 nan 0.000 0.476 994 K N 4.494 124.899 120.400 0.008 0.000 2.340 994 K HA 0.655 4.941 4.320 -0.057 0.000 0.244 994 K C -0.743 175.861 176.600 0.006 0.000 0.973 994 K CA -0.876 55.410 56.287 -0.002 0.000 0.828 994 K CB 2.273 34.763 32.500 -0.016 0.000 1.226 994 K HN 0.335 nan 8.250 nan 0.000 0.437 995 Q N 1.341 121.143 119.800 0.003 0.000 2.379 995 Q HA 0.431 4.737 4.340 -0.057 0.000 0.278 995 Q C -1.722 174.287 176.000 0.015 0.000 1.068 995 Q CA -0.627 55.187 55.803 0.019 0.000 0.816 995 Q CB 1.870 30.633 28.738 0.043 0.000 1.387 995 Q HN 0.506 nan 8.270 nan 0.000 0.413 996 R N 0.595 121.114 120.500 0.033 0.000 2.750 996 R HA 0.812 5.118 4.340 -0.057 0.000 0.281 996 R C -1.018 175.335 176.300 0.090 0.000 0.972 996 R CA -0.931 55.203 56.100 0.056 0.000 0.912 996 R CB 2.065 32.382 30.300 0.029 0.000 1.187 996 R HN 0.526 nan 8.270 nan 0.000 0.464 997 V N -0.816 119.189 119.914 0.152 0.000 2.769 997 V HA 0.839 4.925 4.120 -0.057 0.000 0.312 997 V C -0.648 175.510 176.094 0.108 0.000 1.061 997 V CA -0.751 61.610 62.300 0.102 0.000 0.931 997 V CB 2.098 33.959 31.823 0.064 0.000 1.010 997 V HN 0.423 nan 8.190 nan 0.000 0.433 998 V N 4.270 124.222 119.914 0.063 0.000 2.686 998 V HA 0.489 4.575 4.120 -0.057 0.000 0.306 998 V C -0.955 175.198 176.094 0.098 0.000 1.065 998 V CA -0.316 62.026 62.300 0.069 0.000 0.894 998 V CB 1.774 33.608 31.823 0.019 0.000 1.004 998 V HN 0.941 nan 8.190 nan 0.000 0.424 999 F N 5.143 125.062 119.950 -0.050 0.000 2.404 999 F HA 0.805 5.297 4.527 -0.057 0.000 0.354 999 F C -0.254 175.520 175.800 -0.043 0.000 1.122 999 F CA -0.919 57.035 58.000 -0.077 0.000 1.080 999 F CB 1.293 40.226 39.000 -0.112 0.000 1.131 999 F HN 0.453 nan 8.300 nan 0.000 0.471 1000 K N 6.747 126.860 120.400 -0.479 0.000 2.244 1000 K HA 0.442 4.727 4.320 -0.057 0.000 0.260 1000 K C -1.915 174.251 176.600 -0.723 0.000 0.951 1000 K CA -0.549 55.397 56.287 -0.569 0.000 0.826 1000 K CB 0.676 33.002 32.500 -0.290 0.000 1.108 1000 K HN 0.618 nan 8.250 nan 0.000 0.433 1001 Y N 0.143 119.986 120.300 -0.762 0.000 2.462 1001 Y HA 0.625 5.141 4.550 -0.057 0.000 0.346 1001 Y C -0.143 175.617 175.900 -0.233 0.000 0.976 1001 Y CA -1.242 56.575 58.100 -0.472 0.000 1.044 1001 Y CB 1.621 39.800 38.460 -0.468 0.000 1.230 1001 Y HN 0.427 nan 8.280 nan 0.000 0.455 1002 S N 1.455 117.175 115.700 0.033 0.000 2.565 1002 S HA 0.166 4.602 4.470 -0.057 0.000 0.274 1002 S C 0.286 174.937 174.600 0.085 0.000 1.309 1002 S CA -0.510 57.691 58.200 0.002 0.000 1.043 1002 S CB 0.808 64.052 63.200 0.073 0.000 0.939 1002 S HN 0.887 nan 8.310 nan 0.000 0.504 1003 Q N 2.474 122.291 119.800 0.029 0.000 2.247 1003 Q HA 0.211 4.517 4.340 -0.057 0.000 0.204 1003 Q C -0.574 175.546 176.000 0.199 0.000 0.872 1003 Q CA 0.165 56.056 55.803 0.147 0.000 0.951 1003 Q CB 0.276 29.098 28.738 0.140 0.000 1.099 1003 Q HN 0.597 nan 8.270 nan 0.000 0.501 1004 M N 1.439 121.132 119.600 0.154 0.000 2.628 1004 M HA 0.450 4.895 4.480 -0.057 0.000 0.327 1004 M C -0.755 175.623 176.300 0.129 0.000 1.223 1004 M CA -0.056 55.328 55.300 0.139 0.000 1.221 1004 M CB 0.178 32.840 32.600 0.104 0.000 1.202 1004 M HN 0.072 nan 8.290 nan 0.000 0.473 1005 I N 1.073 121.736 120.570 0.156 0.000 2.785 1005 I HA 0.304 4.440 4.170 -0.057 0.000 0.293 1005 I C 0.172 176.386 176.117 0.162 0.000 1.446 1005 I CA -0.229 61.158 61.300 0.145 0.000 1.028 1005 I CB 2.125 40.220 38.000 0.158 0.000 1.349 1005 I HN 0.295 nan 8.210 nan 0.000 0.438 1006 N N 5.448 124.223 118.700 0.126 0.000 2.025 1006 N HA 0.087 4.793 4.740 -0.057 0.000 0.194 1006 N C -0.105 175.490 175.510 0.141 0.000 1.044 1006 N CA 1.575 54.698 53.050 0.121 0.000 0.851 1006 N CB 0.085 38.618 38.487 0.077 0.000 1.036 1006 N HN 0.371 nan 8.380 nan 0.000 0.422 1007 I N -0.222 120.417 120.570 0.114 0.000 2.478 1007 I HA 0.153 4.289 4.170 -0.057 0.000 0.287 1007 I C -0.429 175.757 176.117 0.115 0.000 1.042 1007 I CA -0.427 60.942 61.300 0.115 0.000 1.067 1007 I CB 1.866 39.903 38.000 0.061 0.000 1.233 1007 I HN -0.095 nan 8.210 nan 0.000 0.431 1008 S N 3.551 119.345 115.700 0.157 0.000 2.508 1008 S HA 0.248 4.684 4.470 -0.057 0.000 0.284 1008 S C 0.644 175.206 174.600 -0.064 0.000 1.192 1008 S CA -0.432 57.829 58.200 0.101 0.000 1.070 1008 S CB 1.066 64.404 63.200 0.231 0.000 1.004 1008 S HN 0.506 nan 8.310 nan 0.000 0.493 1009 D N 2.789 123.003 120.400 -0.311 0.000 2.312 1009 D HA 0.030 4.636 4.640 -0.057 0.000 0.211 1009 D C 0.402 176.396 176.300 -0.511 0.000 0.964 1009 D CA 1.310 54.976 54.000 -0.556 0.000 0.877 1009 D CB 0.066 40.303 40.800 -0.938 0.000 0.924 1009 D HN 0.681 nan 8.370 nan 0.000 0.515 1010 Y N -0.296 120.006 120.300 0.004 0.000 2.652 1010 Y HA 0.319 4.836 4.550 -0.057 0.000 0.275 1010 Y C 0.996 176.818 175.900 -0.129 0.000 1.133 1010 Y CA -0.729 57.315 58.100 -0.094 0.000 1.246 1010 Y CB 0.064 38.401 38.460 -0.206 0.000 1.334 1010 Y HN -0.219 nan 8.280 nan 0.000 0.493 1011 I N 2.684 123.341 120.570 0.145 0.000 2.662 1011 I HA -0.127 4.008 4.170 -0.057 0.000 0.285 1011 I C 0.726 177.010 176.117 0.279 0.000 1.161 1011 I CA 0.656 62.086 61.300 0.217 0.000 1.415 1011 I CB -0.108 38.130 38.000 0.396 0.000 1.385 1011 I HN 0.381 nan 8.210 nan 0.000 0.552 1012 N N 4.125 122.916 118.700 0.152 0.000 2.708 1012 N HA -0.224 4.482 4.740 -0.057 0.000 0.251 1012 N C -0.554 175.075 175.510 0.199 0.000 1.123 1012 N CA 1.087 54.201 53.050 0.107 0.000 0.739 1012 N CB -0.425 38.126 38.487 0.107 0.000 1.113 1012 N HN 0.600 nan 8.380 nan 0.000 0.561 1013 R N -0.846 119.751 120.500 0.162 0.000 2.670 1013 R HA 0.322 4.628 4.340 -0.057 0.000 0.289 1013 R C -0.625 175.758 176.300 0.138 0.000 0.965 1013 R CA -0.724 55.472 56.100 0.161 0.000 0.899 1013 R CB 0.677 30.996 30.300 0.031 0.000 1.173 1013 R HN 0.139 nan 8.270 nan 0.000 0.456 1014 W N 4.724 126.158 121.300 0.223 0.000 2.417 1014 W HA 0.121 4.746 4.660 -0.058 0.000 0.332 1014 W C 0.611 177.379 176.519 0.414 0.000 1.413 1014 W CA -0.008 57.531 57.345 0.325 0.000 1.299 1014 W CB 0.217 29.850 29.460 0.289 0.000 1.304 1014 W HN 0.418 nan 8.180 nan 0.000 0.565 1015 I N 1.547 122.515 120.570 0.663 0.000 2.689 1015 I HA 0.545 4.681 4.170 -0.057 0.000 0.299 1015 I C -1.319 174.919 176.117 0.202 0.000 1.059 1015 I CA -1.406 60.137 61.300 0.405 0.000 1.055 1015 I CB 1.887 40.021 38.000 0.223 0.000 1.243 1015 I HN 0.131 nan 8.210 nan 0.000 0.425 1016 F N 6.004 125.649 119.950 -0.509 0.000 2.411 1016 F HA 0.606 5.099 4.527 -0.057 0.000 0.355 1016 F C -0.641 174.690 175.800 -0.783 0.000 1.117 1016 F CA -0.655 56.654 58.000 -1.152 0.000 1.139 1016 F CB 1.224 39.267 39.000 -1.594 0.000 1.120 1016 F HN 0.254 nan 8.300 nan 0.000 0.493 1017 V N 5.348 124.493 119.914 -1.281 0.000 2.435 1017 V HA 0.534 4.620 4.120 -0.057 0.000 0.290 1017 V C -0.298 174.915 176.094 -1.468 0.000 1.030 1017 V CA -0.498 61.048 62.300 -1.257 0.000 0.881 1017 V CB 1.694 32.739 31.823 -1.296 0.000 0.983 1017 V HN 0.841 nan 8.190 nan 0.000 0.445 1018 T N 5.816 119.735 114.554 -1.059 0.000 2.928 1018 T HA 0.700 5.016 4.350 -0.057 0.000 0.296 1018 T C -0.640 173.723 174.700 -0.561 0.000 1.000 1018 T CA -0.243 61.349 62.100 -0.847 0.000 0.989 1018 T CB 1.419 69.767 68.868 -0.867 0.000 1.005 1018 T HN 0.377 nan 8.240 nan 0.000 0.442 1019 I N 3.104 123.305 120.570 -0.615 0.000 2.436 1019 I HA 0.535 4.670 4.170 -0.057 0.000 0.289 1019 I C 0.333 176.018 176.117 -0.718 0.000 1.010 1019 I CA -0.637 60.227 61.300 -0.726 0.000 1.098 1019 I CB 2.216 39.495 38.000 -1.201 0.000 1.266 1019 I HN 0.733 nan 8.210 nan 0.000 0.434 1020 T N 1.968 116.199 114.554 -0.538 0.000 2.908 1020 T HA 0.578 4.894 4.350 -0.057 0.000 0.290 1020 T C -0.751 173.693 174.700 -0.426 0.000 1.034 1020 T CA -0.917 60.913 62.100 -0.451 0.000 1.010 1020 T CB 1.857 70.571 68.868 -0.257 0.000 1.068 1020 T HN 0.479 nan 8.240 nan 0.000 0.481 1021 N N 2.638 121.095 118.700 -0.405 0.000 2.430 1021 N HA 0.278 4.983 4.740 -0.057 0.000 0.290 1021 N C -1.686 173.766 175.510 -0.097 0.000 1.063 1021 N CA -0.647 52.237 53.050 -0.277 0.000 0.883 1021 N CB 2.079 40.280 38.487 -0.477 0.000 1.465 1021 N HN 0.695 nan 8.380 nan 0.000 0.493 1022 N N 2.024 120.712 118.700 -0.022 0.000 2.479 1022 N HA 0.220 4.926 4.740 -0.057 0.000 0.261 1022 N C 0.640 176.198 175.510 0.080 0.000 0.979 1022 N CA -0.346 52.727 53.050 0.039 0.000 0.930 1022 N CB 1.014 39.512 38.487 0.019 0.000 1.172 1022 N HN 0.312 nan 8.380 nan 0.000 0.499 1023 R N 2.893 123.472 120.500 0.132 0.000 2.237 1023 R HA 0.082 4.388 4.340 -0.057 0.000 0.219 1023 R C 1.243 177.616 176.300 0.122 0.000 1.080 1023 R CA 0.484 56.677 56.100 0.155 0.000 0.995 1023 R CB -0.204 30.224 30.300 0.213 0.000 0.875 1023 R HN 0.622 nan 8.270 nan 0.000 0.462 1024 L N 0.550 121.834 121.223 0.101 0.000 2.509 1024 L HA -0.035 4.271 4.340 -0.057 0.000 0.222 1024 L C 0.778 177.681 176.870 0.054 0.000 1.123 1024 L CA 0.670 55.556 54.840 0.077 0.000 0.856 1024 L CB -0.125 41.976 42.059 0.069 0.000 0.985 1024 L HN 0.285 nan 8.230 nan 0.000 0.456 1025 N N -1.531 117.198 118.700 0.048 0.000 3.067 1025 N HA 0.070 4.775 4.740 -0.057 0.000 0.213 1025 N C -0.225 175.300 175.510 0.025 0.000 1.522 1025 N CA -0.552 52.516 53.050 0.030 0.000 1.273 1025 N CB 0.251 38.749 38.487 0.018 0.000 0.931 1025 N HN -0.061 nan 8.380 nan 0.000 0.799 1026 N N -0.938 117.767 118.700 0.009 0.000 2.335 1026 N HA 0.530 5.236 4.740 -0.057 0.000 0.304 1026 N C -1.645 173.854 175.510 -0.019 0.000 1.135 1026 N CA -0.786 52.260 53.050 -0.005 0.000 0.817 1026 N CB 2.306 40.775 38.487 -0.030 0.000 1.294 1026 N HN 0.364 nan 8.380 nan 0.000 0.497 1027 S N 0.498 116.190 115.700 -0.013 0.000 2.578 1027 S HA 0.430 4.866 4.470 -0.057 0.000 0.283 1027 S C -1.021 173.517 174.600 -0.103 0.000 1.195 1027 S CA -0.511 57.659 58.200 -0.050 0.000 1.050 1027 S CB 0.310 63.554 63.200 0.074 0.000 1.012 1027 S HN 0.371 nan 8.310 nan 0.000 0.511 1028 K N 2.816 123.103 120.400 -0.189 0.000 2.468 1028 K HA 0.503 4.789 4.320 -0.057 0.000 0.252 1028 K C -1.310 175.108 176.600 -0.303 0.000 0.932 1028 K CA -0.495 55.644 56.287 -0.246 0.000 0.794 1028 K CB 2.144 34.505 32.500 -0.231 0.000 1.241 1028 K HN 0.649 nan 8.250 nan 0.000 0.428 1029 I N 2.949 123.318 120.570 -0.334 0.000 2.404 1029 I HA 0.389 4.525 4.170 -0.057 0.000 0.293 1029 I C -1.456 174.402 176.117 -0.432 0.000 0.992 1029 I CA -0.663 60.445 61.300 -0.320 0.000 1.149 1029 I CB 0.705 38.573 38.000 -0.220 0.000 1.315 1029 I HN 0.564 nan 8.210 nan 0.000 0.446 1030 Y N 6.877 126.909 120.300 -0.447 0.000 2.446 1030 Y HA 0.578 5.093 4.550 -0.058 0.000 0.338 1030 Y C -0.199 175.328 175.900 -0.622 0.000 1.055 1030 Y CA -1.032 56.785 58.100 -0.471 0.000 1.101 1030 Y CB 1.828 40.009 38.460 -0.464 0.000 1.221 1030 Y HN 0.236 nan 8.280 nan 0.000 0.460 1031 I N 2.973 123.261 120.570 -0.470 0.000 2.466 1031 I HA 0.181 4.316 4.170 -0.057 0.000 0.289 1031 I C -0.462 175.369 176.117 -0.477 0.000 1.026 1031 I CA -1.039 59.885 61.300 -0.628 0.000 1.078 1031 I CB 1.468 38.859 38.000 -1.016 0.000 1.249 1031 I HN 0.778 nan 8.210 nan 0.000 0.429 1032 N N 4.904 123.268 118.700 -0.560 0.000 2.716 1032 N HA -0.211 4.495 4.740 -0.057 0.000 0.250 1032 N C 1.117 176.047 175.510 -0.967 0.000 1.033 1032 N CA 1.344 53.876 53.050 -0.864 0.000 0.727 1032 N CB -1.015 37.266 38.487 -0.345 0.000 0.950 1032 N HN 1.146 nan 8.380 nan 0.000 0.541 1033 G N -1.575 106.827 108.800 -0.664 0.000 2.179 1033 G HA2 -0.359 3.566 3.960 -0.057 0.000 0.260 1033 G HA3 -0.359 3.566 3.960 -0.057 0.000 0.260 1033 G C 0.056 174.901 174.900 -0.091 0.000 0.977 1033 G CA 0.520 45.417 45.100 -0.338 0.000 0.641 1033 G HN 0.478 nan 8.290 nan 0.000 0.533 1034 R N -0.255 120.187 120.500 -0.097 0.000 2.393 1034 R HA 0.504 4.810 4.340 -0.057 0.000 0.310 1034 R C -0.100 176.139 176.300 -0.102 0.000 0.968 1034 R CA -0.997 55.079 56.100 -0.040 0.000 0.867 1034 R CB 1.712 31.962 30.300 -0.084 0.000 1.124 1034 R HN 0.239 nan 8.270 nan 0.000 0.450 1035 L N 4.277 125.372 121.223 -0.213 0.000 2.499 1035 L HA 0.001 4.307 4.340 -0.057 0.000 0.273 1035 L C 0.782 177.433 176.870 -0.365 0.000 1.195 1035 L CA 0.668 55.132 54.840 -0.626 0.000 0.882 1035 L CB 0.361 42.049 42.059 -0.618 0.000 1.133 1035 L HN 0.621 nan 8.230 nan 0.000 0.483 1036 I N 2.083 122.425 120.570 -0.379 0.000 3.194 1036 I HA 0.275 4.411 4.170 -0.057 0.000 0.271 1036 I C 0.087 176.112 176.117 -0.155 0.000 1.150 1036 I CA 0.474 61.654 61.300 -0.200 0.000 1.440 1036 I CB -0.404 37.500 38.000 -0.160 0.000 1.276 1036 I HN 0.630 nan 8.210 nan 0.000 0.457 1037 D N 0.634 120.912 120.400 -0.203 0.000 2.859 1037 D HA 0.423 5.028 4.640 -0.057 0.000 0.223 1037 D C -1.242 174.954 176.300 -0.174 0.000 1.218 1037 D CA -0.270 53.649 54.000 -0.136 0.000 0.850 1037 D CB 1.623 42.385 40.800 -0.064 0.000 1.656 1037 D HN 0.172 nan 8.370 nan 0.000 0.484 1038 Q N 1.541 121.265 119.800 -0.127 0.000 2.345 1038 Q HA 0.677 4.983 4.340 -0.057 0.000 0.275 1038 Q C -1.281 174.684 176.000 -0.058 0.000 1.063 1038 Q CA -1.078 54.658 55.803 -0.112 0.000 0.819 1038 Q CB 2.680 31.337 28.738 -0.135 0.000 1.356 1038 Q HN 0.047 nan 8.270 nan 0.000 0.418 1039 K N 1.658 122.039 120.400 -0.031 0.000 2.502 1039 K HA 0.553 4.839 4.320 -0.057 0.000 0.257 1039 K C -2.879 173.725 176.600 0.005 0.000 0.938 1039 K CA -2.121 54.162 56.287 -0.007 0.000 0.819 1039 K CB 2.120 34.627 32.500 0.011 0.000 1.333 1039 K HN 0.529 nan 8.250 nan 0.000 0.434 1040 P HA 0.234 nan 4.420 nan 0.000 0.271 1040 P C 0.420 177.741 177.300 0.035 0.000 1.216 1040 P CA -0.143 62.969 63.100 0.019 0.000 0.776 1040 P CB 0.279 31.989 31.700 0.016 0.000 0.881 1041 I N -0.760 119.838 120.570 0.047 0.000 4.225 1041 I HA 0.127 4.263 4.170 -0.057 0.000 0.327 1041 I C 1.299 177.459 176.117 0.071 0.000 1.422 1041 I CA -0.143 61.196 61.300 0.066 0.000 1.150 1041 I CB -0.035 38.018 38.000 0.088 0.000 1.192 1041 I HN 0.113 nan 8.210 nan 0.000 0.440 1042 S N 2.021 117.757 115.700 0.060 0.000 2.442 1042 S HA -0.174 4.261 4.470 -0.057 0.000 0.236 1042 S C 1.694 176.332 174.600 0.063 0.000 1.007 1042 S CA 1.336 59.574 58.200 0.064 0.000 0.965 1042 S CB -0.809 62.421 63.200 0.051 0.000 0.773 1042 S HN 0.754 nan 8.310 nan 0.000 0.504 1043 N N 1.108 119.841 118.700 0.054 0.000 2.463 1043 N HA 0.041 4.746 4.740 -0.057 0.000 0.181 1043 N C 0.040 175.585 175.510 0.058 0.000 1.078 1043 N CA 0.037 53.117 53.050 0.050 0.000 0.902 1043 N CB -0.663 37.847 38.487 0.038 0.000 0.970 1043 N HN 0.315 nan 8.380 nan 0.000 0.451 1044 L N 1.076 122.342 121.223 0.071 0.000 2.426 1044 L HA 0.344 4.650 4.340 -0.057 0.000 0.271 1044 L C 1.475 178.402 176.870 0.095 0.000 1.169 1044 L CA 0.124 55.013 54.840 0.082 0.000 0.836 1044 L CB 0.900 43.017 42.059 0.096 0.000 1.112 1044 L HN 0.175 nan 8.230 nan 0.000 0.465 1045 G N 2.098 110.952 108.800 0.090 0.000 3.022 1045 G HA2 0.044 3.969 3.960 -0.057 0.000 0.157 1045 G HA3 0.044 3.969 3.960 -0.057 0.000 0.157 1045 G C 0.014 174.984 174.900 0.116 0.000 1.468 1045 G CA -0.516 44.641 45.100 0.095 0.000 1.058 1045 G HN 0.628 nan 8.290 nan 0.000 0.581 1046 N N 0.257 119.018 118.700 0.102 0.000 2.468 1046 N HA 0.076 4.781 4.740 -0.057 0.000 0.265 1046 N C -0.627 174.969 175.510 0.142 0.000 1.199 1046 N CA 0.077 53.192 53.050 0.109 0.000 0.928 1046 N CB 0.245 38.780 38.487 0.079 0.000 1.059 1046 N HN 0.132 nan 8.380 nan 0.000 0.467 1047 I N 3.266 123.959 120.570 0.205 0.000 2.339 1047 I HA 0.098 4.233 4.170 -0.057 0.000 0.290 1047 I C -0.197 176.097 176.117 0.294 0.000 0.994 1047 I CA -0.645 60.809 61.300 0.257 0.000 1.191 1047 I CB 1.135 39.323 38.000 0.313 0.000 1.343 1047 I HN 0.449 nan 8.210 nan 0.000 0.458 1048 H N 6.711 125.849 119.070 0.113 0.000 2.725 1048 H HA 0.620 5.142 4.556 -0.057 0.000 0.283 1048 H C -0.544 174.806 175.328 0.036 0.000 1.110 1048 H CA -0.622 55.466 56.048 0.065 0.000 1.289 1048 H CB 1.036 30.809 29.762 0.018 0.000 1.400 1048 H HN 0.726 nan 8.280 nan 0.000 0.493 1049 A N 3.164 126.177 122.820 0.322 0.000 2.249 1049 A HA 0.429 4.714 4.320 -0.057 0.000 0.281 1049 A C 0.455 178.069 177.584 0.051 0.000 1.127 1049 A CA -0.229 51.859 52.037 0.086 0.000 0.833 1049 A CB 0.293 19.312 19.000 0.032 0.000 1.140 1049 A HN 0.629 nan 8.150 nan 0.000 0.502 1050 S N -1.514 114.117 115.700 -0.114 0.000 2.603 1050 S HA 0.092 4.528 4.470 -0.057 0.000 0.268 1050 S C 1.132 175.709 174.600 -0.039 0.000 1.317 1050 S CA 0.113 58.251 58.200 -0.104 0.000 1.012 1050 S CB 0.024 63.115 63.200 -0.182 0.000 0.926 1050 S HN 0.785 nan 8.310 nan 0.000 0.539 1051 N N 1.771 120.460 118.700 -0.017 0.000 2.398 1051 N HA 0.054 4.759 4.740 -0.057 0.000 0.188 1051 N C -0.480 175.030 175.510 0.000 0.000 1.122 1051 N CA -0.189 52.867 53.050 0.010 0.000 0.866 1051 N CB -0.096 38.405 38.487 0.023 0.000 0.970 1051 N HN 0.412 nan 8.380 nan 0.000 0.462 1052 N N 0.202 118.877 118.700 -0.041 0.000 2.284 1052 N HA 0.426 5.131 4.740 -0.057 0.000 0.300 1052 N C -1.498 173.948 175.510 -0.106 0.000 1.047 1052 N CA -0.623 52.403 53.050 -0.039 0.000 0.821 1052 N CB 2.381 40.844 38.487 -0.041 0.000 1.337 1052 N HN 0.049 nan 8.380 nan 0.000 0.482 1053 I N 1.739 122.268 120.570 -0.068 0.000 2.339 1053 I HA 0.346 4.482 4.170 -0.057 0.000 0.290 1053 I C -0.671 175.365 176.117 -0.135 0.000 0.994 1053 I CA -0.668 60.519 61.300 -0.189 0.000 1.191 1053 I CB 1.328 39.265 38.000 -0.104 0.000 1.343 1053 I HN 0.370 nan 8.210 nan 0.000 0.458 1054 M N 8.032 127.483 119.600 -0.248 0.000 2.101 1054 M HA 0.456 4.902 4.480 -0.057 0.000 0.340 1054 M C -1.626 174.545 176.300 -0.214 0.000 1.057 1054 M CA -0.023 55.203 55.300 -0.123 0.000 0.984 1054 M CB 0.361 32.894 32.600 -0.111 0.000 1.560 1054 M HN 0.263 nan 8.290 nan 0.000 0.435 1055 F N 5.438 125.326 119.950 -0.103 0.000 2.371 1055 F HA 0.578 5.070 4.527 -0.058 0.000 0.363 1055 F C 0.172 175.937 175.800 -0.059 0.000 1.122 1055 F CA -0.209 57.730 58.000 -0.101 0.000 1.129 1055 F CB 0.692 39.620 39.000 -0.119 0.000 1.173 1055 F HN 0.519 nan 8.300 nan 0.000 0.489 1056 K N 3.355 123.798 120.400 0.072 0.000 2.610 1056 K HA 0.334 4.620 4.320 -0.057 0.000 0.267 1056 K C -2.007 174.636 176.600 0.071 0.000 0.943 1056 K CA -0.865 55.459 56.287 0.061 0.000 0.862 1056 K CB 1.254 33.777 32.500 0.037 0.000 1.376 1056 K HN 0.381 nan 8.250 nan 0.000 0.412 1057 L N 3.455 124.735 121.223 0.095 0.000 2.369 1057 L HA 0.281 4.587 4.340 -0.057 0.000 0.279 1057 L C -0.432 176.504 176.870 0.109 0.000 1.108 1057 L CA 0.636 55.569 54.840 0.154 0.000 0.852 1057 L CB 0.539 42.672 42.059 0.123 0.000 1.169 1057 L HN 0.440 nan 8.230 nan 0.000 0.452 1058 D N 2.584 123.067 120.400 0.138 0.000 2.593 1058 D HA 0.528 5.133 4.640 -0.057 0.000 0.251 1058 D C 0.735 177.104 176.300 0.114 0.000 1.140 1058 D CA 0.375 54.425 54.000 0.083 0.000 0.855 1058 D CB 1.975 42.798 40.800 0.038 0.000 1.267 1058 D HN 0.631 nan 8.370 nan 0.000 0.532 1059 G N 2.216 111.058 108.800 0.071 0.000 2.132 1059 G HA2 -0.238 3.688 3.960 -0.057 0.000 0.234 1059 G HA3 -0.238 3.688 3.960 -0.057 0.000 0.234 1059 G C 0.464 175.408 174.900 0.073 0.000 0.989 1059 G CA 0.064 45.206 45.100 0.071 0.000 0.676 1059 G HN 0.630 nan 8.290 nan 0.000 0.522 1060 C N 0.977 120.275 119.300 -0.003 0.000 2.394 1060 C HA 0.657 5.082 4.460 -0.057 0.000 0.362 1060 C C 1.946 176.857 174.990 -0.131 0.000 1.268 1060 C CA -0.435 58.464 59.018 -0.200 0.000 1.828 1060 C CB -0.156 27.245 27.740 -0.565 0.000 2.442 1060 C HN 0.532 nan 8.230 nan 0.000 0.549 1061 R N 1.844 122.290 120.500 -0.089 0.000 2.275 1061 R HA 0.045 4.351 4.340 -0.057 0.000 0.199 1061 R C 0.062 176.332 176.300 -0.049 0.000 0.989 1061 R CA 0.276 56.346 56.100 -0.049 0.000 1.016 1061 R CB -0.030 30.261 30.300 -0.016 0.000 0.918 1061 R HN 0.718 nan 8.270 nan 0.000 0.473 1062 D N 0.992 121.353 120.400 -0.066 0.000 2.393 1062 D HA -0.023 4.582 4.640 -0.057 0.000 0.232 1062 D C 1.047 177.305 176.300 -0.069 0.000 1.192 1062 D CA -0.013 53.976 54.000 -0.020 0.000 0.882 1062 D CB 1.265 42.089 40.800 0.040 0.000 1.038 1062 D HN 0.108 nan 8.370 nan 0.000 0.499 1063 T N 1.069 115.542 114.554 -0.135 0.000 2.977 1063 T HA -0.191 4.124 4.350 -0.057 0.000 0.271 1063 T C 1.232 175.771 174.700 -0.268 0.000 1.105 1063 T CA 1.020 62.975 62.100 -0.242 0.000 1.116 1063 T CB -0.254 68.404 68.868 -0.350 0.000 0.878 1063 T HN 0.493 nan 8.240 nan 0.000 0.509 1064 H N 0.043 119.150 119.070 0.062 0.000 2.551 1064 H HA 0.386 4.908 4.556 -0.057 0.000 0.271 1064 H C 1.090 176.518 175.328 0.166 0.000 0.984 1064 H CA -0.255 55.866 56.048 0.121 0.000 1.164 1064 H CB 0.102 29.933 29.762 0.115 0.000 1.437 1064 H HN 0.309 nan 8.280 nan 0.000 0.550 1065 R N 1.348 121.927 120.500 0.133 0.000 2.590 1065 R HA 0.122 4.427 4.340 -0.057 0.000 0.274 1065 R C -0.824 175.539 176.300 0.105 0.000 1.061 1065 R CA 0.120 56.220 56.100 0.000 0.000 1.081 1065 R CB 0.109 30.320 30.300 -0.150 0.000 0.984 1065 R HN 0.133 nan 8.270 nan 0.000 0.448 1066 Y N 1.768 122.062 120.300 -0.009 0.000 2.670 1066 Y HA 0.601 5.116 4.550 -0.058 0.000 0.334 1066 Y C -0.962 174.865 175.900 -0.123 0.000 1.185 1066 Y CA -1.661 56.368 58.100 -0.120 0.000 1.053 1066 Y CB 0.964 39.260 38.460 -0.273 0.000 1.298 1066 Y HN 0.485 nan 8.280 nan 0.000 0.459 1067 I N -1.890 118.677 120.570 -0.004 0.000 2.934 1067 I HA 0.734 4.870 4.170 -0.057 0.000 0.306 1067 I C -1.989 174.077 176.117 -0.085 0.000 1.110 1067 I CA -1.218 60.086 61.300 0.007 0.000 1.019 1067 I CB 2.491 40.540 38.000 0.080 0.000 1.227 1067 I HN 0.689 nan 8.210 nan 0.000 0.434 1068 W N 4.293 125.578 121.300 -0.024 0.000 2.551 1068 W HA 0.788 5.415 4.660 -0.056 0.000 0.330 1068 W C -0.540 176.048 176.519 0.116 0.000 1.063 1068 W CA -0.487 56.838 57.345 -0.034 0.000 1.222 1068 W CB 1.804 31.125 29.460 -0.232 0.000 1.349 1068 W HN 0.402 nan 8.180 nan 0.000 0.536 1069 I N 3.297 124.209 120.570 0.570 0.000 2.865 1069 I HA 0.546 4.682 4.170 -0.057 0.000 0.302 1069 I C -1.214 175.263 176.117 0.601 0.000 1.140 1069 I CA -1.005 60.675 61.300 0.633 0.000 1.021 1069 I CB 1.824 40.067 38.000 0.406 0.000 1.233 1069 I HN 0.548 nan 8.210 nan 0.000 0.427 1070 K N 4.142 124.878 120.400 0.560 0.000 2.551 1070 K HA 0.409 4.694 4.320 -0.057 0.000 0.269 1070 K C -1.406 175.398 176.600 0.339 0.000 0.949 1070 K CA -0.687 55.679 56.287 0.132 0.000 0.849 1070 K CB 1.173 33.359 32.500 -0.523 0.000 1.411 1070 K HN 0.467 nan 8.250 nan 0.000 0.432 1071 Y N -0.831 119.699 120.300 0.383 0.000 3.234 1071 Y HA -0.226 4.289 4.550 -0.058 0.000 0.207 1071 Y C -0.527 175.670 175.900 0.496 0.000 1.316 1071 Y CA -0.067 58.270 58.100 0.396 0.000 1.309 1071 Y CB -2.607 36.088 38.460 0.391 0.000 1.408 1071 Y HN 0.666 nan 8.280 nan 0.000 0.544 1072 F N 2.103 122.344 119.950 0.485 0.000 2.538 1072 F HA 0.364 4.857 4.527 -0.057 0.000 0.371 1072 F C 0.527 176.546 175.800 0.364 0.000 1.087 1072 F CA -0.009 58.280 58.000 0.482 0.000 1.250 1072 F CB 0.380 39.641 39.000 0.434 0.000 1.110 1072 F HN 0.208 nan 8.300 nan 0.000 0.570 1073 N N 5.187 123.659 118.700 -0.381 0.000 2.242 1073 N HA 0.608 5.314 4.740 -0.057 0.000 0.292 1073 N C -1.676 173.460 175.510 -0.623 0.000 1.125 1073 N CA -0.713 52.109 53.050 -0.381 0.000 0.783 1073 N CB 1.967 40.249 38.487 -0.342 0.000 1.558 1073 N HN 0.459 nan 8.380 nan 0.000 0.472 1074 L N 1.652 122.605 121.223 -0.450 0.000 2.362 1074 L HA 0.641 4.946 4.340 -0.057 0.000 0.271 1074 L C -1.295 175.299 176.870 -0.460 0.000 1.002 1074 L CA -0.715 53.983 54.840 -0.237 0.000 0.818 1074 L CB 1.231 43.352 42.059 0.103 0.000 1.298 1074 L HN 0.465 nan 8.230 nan 0.000 0.420 1075 F N -0.157 119.825 119.950 0.052 0.000 2.565 1075 F HA 0.250 4.743 4.527 -0.057 0.000 0.313 1075 F C 0.235 176.106 175.800 0.117 0.000 1.091 1075 F CA -0.989 57.049 58.000 0.063 0.000 0.915 1075 F CB 1.582 40.582 39.000 -0.000 0.000 1.208 1075 F HN 0.479 nan 8.300 nan 0.000 0.453 1076 D N 0.832 121.404 120.400 0.288 0.000 2.690 1076 D HA 0.135 4.741 4.640 -0.057 0.000 0.236 1076 D C -0.405 176.020 176.300 0.209 0.000 1.218 1076 D CA -0.195 53.947 54.000 0.236 0.000 0.829 1076 D CB -0.250 40.649 40.800 0.165 0.000 1.009 1076 D HN 0.723 nan 8.370 nan 0.000 0.482 1077 K N -1.790 118.730 120.400 0.201 0.000 2.548 1077 K HA 0.338 4.624 4.320 -0.057 0.000 0.282 1077 K C -0.900 175.723 176.600 0.039 0.000 1.006 1077 K CA -1.044 55.314 56.287 0.117 0.000 0.892 1077 K CB 1.310 33.855 32.500 0.076 0.000 1.499 1077 K HN -0.116 nan 8.250 nan 0.000 0.433 1078 E N 2.390 122.588 120.200 -0.004 0.000 2.104 1078 E HA 0.101 4.417 4.350 -0.057 0.000 0.278 1078 E C -0.620 175.897 176.600 -0.137 0.000 1.127 1078 E CA -0.427 55.920 56.400 -0.088 0.000 0.897 1078 E CB 0.368 30.034 29.700 -0.056 0.000 1.043 1078 E HN 0.405 nan 8.360 nan 0.000 0.410 1079 L N 4.527 125.602 121.223 -0.248 0.000 2.485 1079 L HA -0.006 4.300 4.340 -0.057 0.000 0.275 1079 L C 0.733 177.449 176.870 -0.258 0.000 1.207 1079 L CA -0.229 54.421 54.840 -0.317 0.000 0.855 1079 L CB 0.044 41.791 42.059 -0.520 0.000 1.114 1079 L HN 0.649 nan 8.230 nan 0.000 0.485 1080 N N 0.561 119.136 118.700 -0.209 0.000 2.447 1080 N HA 0.050 4.755 4.740 -0.057 0.000 0.271 1080 N C 0.494 175.877 175.510 -0.212 0.000 1.226 1080 N CA -0.707 52.249 53.050 -0.157 0.000 0.980 1080 N CB 0.515 38.946 38.487 -0.094 0.000 1.206 1080 N HN 0.595 nan 8.380 nan 0.000 0.558 1081 E N -0.436 119.682 120.200 -0.137 0.000 2.118 1081 E HA -0.317 3.999 4.350 -0.057 0.000 0.195 1081 E C 1.275 177.792 176.600 -0.139 0.000 0.992 1081 E CA 1.364 57.681 56.400 -0.139 0.000 0.804 1081 E CB 0.014 29.707 29.700 -0.012 0.000 0.741 1081 E HN 0.620 nan 8.360 nan 0.000 0.458 1082 K N 1.205 121.544 120.400 -0.102 0.000 2.026 1082 K HA -0.172 4.114 4.320 -0.057 0.000 0.208 1082 K C 1.776 178.312 176.600 -0.107 0.000 1.048 1082 K CA 1.979 58.217 56.287 -0.083 0.000 0.929 1082 K CB -0.158 32.304 32.500 -0.063 0.000 0.713 1082 K HN 0.145 nan 8.250 nan 0.000 0.439 1083 E N 0.091 120.205 120.200 -0.143 0.000 2.085 1083 E HA -0.168 4.148 4.350 -0.057 0.000 0.194 1083 E C 2.051 178.536 176.600 -0.192 0.000 0.994 1083 E CA 1.661 57.960 56.400 -0.169 0.000 0.801 1083 E CB -0.200 29.372 29.700 -0.213 0.000 0.743 1083 E HN 0.375 nan 8.360 nan 0.000 0.453 1084 I N 0.930 121.344 120.570 -0.260 0.000 2.252 1084 I HA -0.256 3.879 4.170 -0.057 0.000 0.245 1084 I C 2.235 178.311 176.117 -0.069 0.000 1.102 1084 I CA 1.117 62.259 61.300 -0.262 0.000 1.385 1084 I CB -0.142 37.508 38.000 -0.583 0.000 1.064 1084 I HN -0.003 nan 8.210 nan 0.000 0.414 1085 K N 0.588 120.949 120.400 -0.066 0.000 2.097 1085 K HA -0.177 4.108 4.320 -0.057 0.000 0.206 1085 K C 1.690 178.317 176.600 0.044 0.000 1.049 1085 K CA 1.502 57.816 56.287 0.046 0.000 0.933 1085 K CB -0.160 32.354 32.500 0.023 0.000 0.717 1085 K HN 0.251 nan 8.250 nan 0.000 0.442 1086 D N 0.903 121.290 120.400 -0.021 0.000 2.117 1086 D HA -0.147 4.458 4.640 -0.057 0.000 0.197 1086 D C 1.835 178.109 176.300 -0.043 0.000 0.987 1086 D CA 0.812 54.789 54.000 -0.039 0.000 0.829 1086 D CB -0.180 40.586 40.800 -0.057 0.000 0.961 1086 D HN -0.015 nan 8.370 nan 0.000 0.460 1087 L N 0.206 121.410 121.223 -0.033 0.000 2.017 1087 L HA -0.191 4.115 4.340 -0.057 0.000 0.208 1087 L C 2.237 179.012 176.870 -0.159 0.000 1.073 1087 L CA 1.426 56.245 54.840 -0.035 0.000 0.745 1087 L CB -0.904 41.189 42.059 0.057 0.000 0.894 1087 L HN 0.053 nan 8.230 nan 0.000 0.432 1088 Y N 0.282 120.383 120.300 -0.332 0.000 2.128 1088 Y HA -0.301 4.214 4.550 -0.058 0.000 0.284 1088 Y C 2.430 178.227 175.900 -0.171 0.000 1.154 1088 Y CA 2.108 59.913 58.100 -0.492 0.000 1.149 1088 Y CB -0.618 37.737 38.460 -0.176 0.000 0.976 1088 Y HN 0.402 nan 8.280 nan 0.000 0.505 1089 D N -0.585 119.705 120.400 -0.182 0.000 2.084 1089 D HA -0.185 4.421 4.640 -0.057 0.000 0.196 1089 D C 1.804 177.995 176.300 -0.181 0.000 0.985 1089 D CA 1.676 55.538 54.000 -0.231 0.000 0.826 1089 D CB -0.323 40.395 40.800 -0.136 0.000 0.978 1089 D HN 0.282 nan 8.370 nan 0.000 0.456 1090 N N 0.124 118.743 118.700 -0.135 0.000 2.149 1090 N HA -0.125 4.580 4.740 -0.057 0.000 0.188 1090 N C 1.466 176.876 175.510 -0.165 0.000 1.019 1090 N CA 0.819 53.792 53.050 -0.128 0.000 0.857 1090 N CB -0.185 38.245 38.487 -0.095 0.000 0.997 1090 N HN 0.469 nan 8.380 nan 0.000 0.426 1091 Q N -0.563 119.137 119.800 -0.167 0.000 2.403 1091 Q HA 0.128 4.434 4.340 -0.057 0.000 0.203 1091 Q C 1.169 177.000 176.000 -0.281 0.000 0.932 1091 Q CA 0.426 56.092 55.803 -0.230 0.000 0.945 1091 Q CB 0.345 29.047 28.738 -0.061 0.000 1.045 1091 Q HN 0.411 nan 8.270 nan 0.000 0.511 1092 S N -1.214 114.349 115.700 -0.227 0.000 2.520 1092 S HA 0.122 4.558 4.470 -0.057 0.000 0.219 1092 S C 0.591 175.054 174.600 -0.229 0.000 1.028 1092 S CA -0.511 57.513 58.200 -0.293 0.000 0.921 1092 S CB 0.209 63.263 63.200 -0.244 0.000 0.844 1092 S HN 0.097 nan 8.310 nan 0.000 0.495 1093 N N 3.595 122.177 118.700 -0.196 0.000 2.483 1093 N HA 0.401 5.106 4.740 -0.057 0.000 0.264 1093 N C -0.504 174.920 175.510 -0.144 0.000 1.197 1093 N CA 0.484 53.441 53.050 -0.156 0.000 0.927 1093 N CB 1.118 39.525 38.487 -0.133 0.000 1.065 1093 N HN 0.646 nan 8.380 nan 0.000 0.461 1094 S N -1.422 114.201 115.700 -0.129 0.000 2.552 1094 S HA 0.479 4.915 4.470 -0.057 0.000 0.272 1094 S C 0.569 175.097 174.600 -0.119 0.000 1.150 1094 S CA -0.831 57.292 58.200 -0.128 0.000 0.849 1094 S CB 1.151 64.264 63.200 -0.145 0.000 1.113 1094 S HN 0.394 nan 8.310 nan 0.000 0.458 1095 G N 0.423 109.151 108.800 -0.120 0.000 3.026 1095 G HA2 0.317 4.243 3.960 -0.057 0.000 0.208 1095 G HA3 0.317 4.243 3.960 -0.057 0.000 0.208 1095 G C 0.105 174.920 174.900 -0.142 0.000 1.169 1095 G CA -0.073 44.961 45.100 -0.109 0.000 0.788 1095 G HN 0.694 nan 8.290 nan 0.000 0.533 1096 I N 1.285 121.738 120.570 -0.195 0.000 2.359 1096 I HA 0.310 4.445 4.170 -0.057 0.000 0.294 1096 I C 0.020 176.019 176.117 -0.196 0.000 0.987 1096 I CA -0.757 60.383 61.300 -0.267 0.000 1.225 1096 I CB 1.959 39.645 38.000 -0.523 0.000 1.366 1096 I HN -0.164 nan 8.210 nan 0.000 0.466 1097 L N 6.240 127.361 121.223 -0.171 0.000 2.418 1097 L HA 0.394 4.700 4.340 -0.057 0.000 0.265 1097 L C 0.050 176.865 176.870 -0.092 0.000 1.143 1097 L CA -0.634 54.131 54.840 -0.124 0.000 0.809 1097 L CB 0.382 42.357 42.059 -0.139 0.000 1.124 1097 L HN 0.472 nan 8.230 nan 0.000 0.456 1098 K N 0.794 121.167 120.400 -0.045 0.000 2.340 1098 K HA 0.370 4.656 4.320 -0.057 0.000 0.244 1098 K C -0.964 175.641 176.600 0.009 0.000 0.973 1098 K CA -0.859 55.438 56.287 0.016 0.000 0.828 1098 K CB 1.853 34.375 32.500 0.037 0.000 1.226 1098 K HN 0.573 nan 8.250 nan 0.000 0.437 1099 D N -0.482 119.950 120.400 0.053 0.000 2.433 1099 D HA 0.015 4.620 4.640 -0.057 0.000 0.255 1099 D C 1.078 177.417 176.300 0.065 0.000 1.226 1099 D CA -0.469 53.562 54.000 0.051 0.000 1.015 1099 D CB 0.177 41.064 40.800 0.144 0.000 1.091 1099 D HN 0.400 nan 8.370 nan 0.000 0.527 1100 F N -0.476 119.352 119.950 -0.203 0.000 2.161 1100 F HA -0.076 4.416 4.527 -0.059 0.000 0.300 1100 F C 1.518 177.131 175.800 -0.313 0.000 1.089 1100 F CA 1.238 59.009 58.000 -0.382 0.000 1.282 1100 F CB -0.194 38.373 39.000 -0.720 0.000 1.010 1100 F HN 0.395 nan 8.300 nan 0.000 0.485 1101 W N -0.073 121.313 121.300 0.144 0.000 2.595 1101 W HA 0.238 4.865 4.660 -0.055 0.000 0.257 1101 W C 1.927 178.530 176.519 0.141 0.000 1.267 1101 W CA 0.678 58.058 57.345 0.059 0.000 1.300 1101 W CB -0.452 29.090 29.460 0.136 0.000 1.120 1101 W HN 0.247 nan 8.180 nan 0.000 0.618 1102 G N -0.348 108.647 108.800 0.324 0.000 2.163 1102 G HA2 -0.233 3.692 3.960 -0.057 0.000 0.213 1102 G HA3 -0.233 3.692 3.960 -0.057 0.000 0.213 1102 G C -0.114 174.951 174.900 0.274 0.000 0.991 1102 G CA -0.225 45.075 45.100 0.334 0.000 0.653 1102 G HN 0.143 nan 8.290 nan 0.000 0.518 1103 D N -0.212 120.369 120.400 0.301 0.000 2.348 1103 D HA 0.441 5.046 4.640 -0.057 0.000 0.249 1103 D C 0.598 177.007 176.300 0.180 0.000 1.110 1103 D CA -0.321 53.770 54.000 0.151 0.000 0.967 1103 D CB 0.302 41.198 40.800 0.160 0.000 1.139 1103 D HN 0.033 nan 8.370 nan 0.000 0.466 1104 Y N 0.589 120.884 120.300 -0.008 0.000 2.810 1104 Y HA -0.003 4.513 4.550 -0.057 0.000 0.332 1104 Y C 0.809 176.715 175.900 0.011 0.000 1.243 1104 Y CA -0.408 57.677 58.100 -0.025 0.000 1.537 1104 Y CB -0.412 38.029 38.460 -0.032 0.000 1.265 1104 Y HN 0.159 nan 8.280 nan 0.000 0.572 1105 L N 4.368 125.645 121.223 0.090 0.000 2.426 1105 L HA 0.182 4.488 4.340 -0.057 0.000 0.271 1105 L C -0.255 176.607 176.870 -0.013 0.000 1.169 1105 L CA 0.167 54.988 54.840 -0.031 0.000 0.836 1105 L CB 0.405 42.308 42.059 -0.260 0.000 1.112 1105 L HN 0.663 nan 8.230 nan 0.000 0.465 1106 Q N 2.729 122.578 119.800 0.081 0.000 2.423 1106 Q HA 0.354 4.660 4.340 -0.057 0.000 0.278 1106 Q C -1.523 174.468 176.000 -0.015 0.000 1.097 1106 Q CA -0.862 54.971 55.803 0.050 0.000 0.809 1106 Q CB 2.032 30.849 28.738 0.131 0.000 1.391 1106 Q HN 0.449 nan 8.270 nan 0.000 0.428 1107 Y N 0.878 121.212 120.300 0.056 0.000 2.379 1107 Y HA -0.031 4.484 4.550 -0.057 0.000 0.337 1107 Y C 0.454 176.369 175.900 0.025 0.000 1.238 1107 Y CA 0.546 58.670 58.100 0.041 0.000 1.405 1107 Y CB 0.546 39.021 38.460 0.024 0.000 1.310 1107 Y HN 0.664 nan 8.280 nan 0.000 0.569 1108 D N 0.228 120.744 120.400 0.192 0.000 2.772 1108 D HA -0.234 4.371 4.640 -0.057 0.000 0.233 1108 D C -0.391 175.908 176.300 -0.001 0.000 1.143 1108 D CA 0.934 54.986 54.000 0.088 0.000 0.700 1108 D CB -0.811 40.039 40.800 0.083 0.000 1.076 1108 D HN 0.509 nan 8.370 nan 0.000 0.430 1109 K N 0.555 120.907 120.400 -0.080 0.000 2.507 1109 K HA 0.391 4.677 4.320 -0.057 0.000 0.252 1109 K C -2.844 173.476 176.600 -0.466 0.000 0.943 1109 K CA -1.808 54.314 56.287 -0.276 0.000 0.808 1109 K CB 2.383 34.665 32.500 -0.364 0.000 1.142 1109 K HN -0.269 nan 8.250 nan 0.000 0.426 1110 P HA 0.096 nan 4.420 nan 0.000 0.276 1110 P C -1.425 175.614 177.300 -0.436 0.000 1.230 1110 P CA 0.050 62.973 63.100 -0.296 0.000 0.776 1110 P CB 0.279 31.843 31.700 -0.226 0.000 0.888 1111 Y N 1.288 121.576 120.300 -0.019 0.000 2.442 1111 Y HA 0.374 4.891 4.550 -0.056 0.000 0.344 1111 Y C 0.247 176.075 175.900 -0.119 0.000 0.976 1111 Y CA -0.648 57.468 58.100 0.027 0.000 1.040 1111 Y CB 1.345 39.981 38.460 0.293 0.000 1.228 1111 Y HN 0.284 nan 8.280 nan 0.000 0.451 1112 Y N 2.749 123.158 120.300 0.182 0.000 2.304 1112 Y HA 0.390 4.905 4.550 -0.058 0.000 0.327 1112 Y C 0.142 175.973 175.900 -0.114 0.000 1.209 1112 Y CA -0.642 57.470 58.100 0.020 0.000 1.299 1112 Y CB 0.690 39.178 38.460 0.047 0.000 1.249 1112 Y HN 0.320 nan 8.280 nan 0.000 0.519 1113 M N 3.783 123.332 119.600 -0.085 0.000 2.300 1113 M HA 0.335 4.781 4.480 -0.057 0.000 0.348 1113 M C -1.205 175.042 176.300 -0.088 0.000 1.151 1113 M CA -0.935 54.215 55.300 -0.250 0.000 1.046 1113 M CB 1.286 33.554 32.600 -0.554 0.000 1.647 1113 M HN 0.548 nan 8.290 nan 0.000 0.451 1114 L N 4.111 125.285 121.223 -0.082 0.000 2.349 1114 L HA 0.480 4.786 4.340 -0.057 0.000 0.278 1114 L C -0.499 176.332 176.870 -0.065 0.000 0.996 1114 L CA -0.053 54.733 54.840 -0.089 0.000 0.825 1114 L CB 1.126 43.064 42.059 -0.201 0.000 1.243 1114 L HN 0.690 nan 8.230 nan 0.000 0.412 1115 N N 5.038 123.601 118.700 -0.227 0.000 2.434 1115 N HA 0.213 4.919 4.740 -0.057 0.000 0.272 1115 N C 0.646 175.970 175.510 -0.310 0.000 1.040 1115 N CA -0.313 52.379 53.050 -0.597 0.000 0.956 1115 N CB 1.340 39.382 38.487 -0.742 0.000 1.108 1115 N HN 0.836 nan 8.380 nan 0.000 0.481 1116 L N 3.238 124.286 121.223 -0.292 0.000 2.291 1116 L HA -0.101 4.205 4.340 -0.057 0.000 0.214 1116 L C 1.647 178.473 176.870 -0.073 0.000 1.120 1116 L CA 0.695 55.447 54.840 -0.146 0.000 0.799 1116 L CB -0.310 41.667 42.059 -0.136 0.000 0.925 1116 L HN 0.650 nan 8.230 nan 0.000 0.446 1117 Y N 0.372 120.604 120.300 -0.114 0.000 2.243 1117 Y HA -0.107 4.406 4.550 -0.063 0.000 0.293 1117 Y C 0.518 176.417 175.900 -0.002 0.000 1.124 1117 Y CA 0.916 59.018 58.100 0.004 0.000 1.159 1117 Y CB 0.552 39.100 38.460 0.148 0.000 1.008 1117 Y HN 0.085 nan 8.280 nan 0.000 0.527 1118 D N 0.201 120.687 120.400 0.143 0.000 2.517 1118 D HA 0.177 4.783 4.640 -0.057 0.000 0.301 1118 D C -2.022 174.235 176.300 -0.072 0.000 1.202 1118 D CA -1.554 52.453 54.000 0.011 0.000 0.910 1118 D CB 0.805 41.502 40.800 -0.172 0.000 1.021 1118 D HN 0.192 nan 8.370 nan 0.000 0.499 1119 P HA -0.059 nan 4.420 nan 0.000 0.230 1119 P C 0.765 178.038 177.300 -0.045 0.000 1.158 1119 P CA 0.510 63.571 63.100 -0.065 0.000 0.769 1119 P CB 0.554 32.224 31.700 -0.050 0.000 0.807 1120 N N 0.092 118.774 118.700 -0.029 0.000 2.276 1120 N HA 0.060 4.766 4.740 -0.057 0.000 0.212 1120 N C -0.002 175.508 175.510 -0.000 0.000 1.127 1120 N CA 0.062 53.111 53.050 -0.001 0.000 0.834 1120 N CB -0.050 38.443 38.487 0.010 0.000 1.014 1120 N HN 0.123 nan 8.380 nan 0.000 0.491 1121 K N -0.187 120.188 120.400 -0.041 0.000 2.350 1121 K HA 0.325 4.611 4.320 -0.057 0.000 0.241 1121 K C -1.162 175.433 176.600 -0.010 0.000 0.994 1121 K CA -0.903 55.329 56.287 -0.091 0.000 0.839 1121 K CB 1.855 34.232 32.500 -0.204 0.000 1.244 1121 K HN 0.043 nan 8.250 nan 0.000 0.443 1122 Y N -3.019 117.226 120.300 -0.092 0.000 2.609 1122 Y HA 0.559 5.075 4.550 -0.057 0.000 0.342 1122 Y C -0.746 175.093 175.900 -0.102 0.000 1.058 1122 Y CA -1.476 56.575 58.100 -0.081 0.000 1.055 1122 Y CB 0.583 39.005 38.460 -0.063 0.000 1.292 1122 Y HN 0.121 nan 8.280 nan 0.000 0.476 1123 V N 2.921 122.893 119.914 0.097 0.000 2.530 1123 V HA 0.279 4.365 4.120 -0.057 0.000 0.282 1123 V C -0.468 175.622 176.094 -0.008 0.000 1.048 1123 V CA 0.213 62.508 62.300 -0.008 0.000 0.997 1123 V CB 0.752 32.580 31.823 0.007 0.000 0.987 1123 V HN 0.847 nan 8.190 nan 0.000 0.477 1124 D N 2.236 122.467 120.400 -0.281 0.000 2.636 1124 D HA 0.589 5.194 4.640 -0.057 0.000 0.275 1124 D C -1.353 174.832 176.300 -0.192 0.000 1.130 1124 D CA -0.325 53.528 54.000 -0.245 0.000 1.031 1124 D CB 2.624 43.190 40.800 -0.390 0.000 1.451 1124 D HN 0.366 nan 8.370 nan 0.000 0.505 1125 V N 1.683 121.593 119.914 -0.007 0.000 2.604 1125 V HA 0.472 4.557 4.120 -0.057 0.000 0.305 1125 V C -0.989 175.163 176.094 0.096 0.000 1.043 1125 V CA -0.709 61.629 62.300 0.063 0.000 0.888 1125 V CB 1.770 33.583 31.823 -0.017 0.000 0.995 1125 V HN 0.567 nan 8.190 nan 0.000 0.429 1126 N N 5.415 124.050 118.700 -0.109 0.000 2.955 1126 N HA 0.344 5.049 4.740 -0.057 0.000 0.242 1126 N C -0.549 174.740 175.510 -0.368 0.000 1.123 1126 N CA 0.044 52.872 53.050 -0.369 0.000 0.949 1126 N CB -0.148 37.725 38.487 -1.023 0.000 1.214 1126 N HN 0.947 nan 8.380 nan 0.000 0.504 1127 N N -0.639 117.944 118.700 -0.195 0.000 4.287 1127 N HA -0.206 4.500 4.740 -0.057 0.000 0.330 1127 N C -0.331 175.069 175.510 -0.184 0.000 2.095 1127 N CA 0.818 53.771 53.050 -0.162 0.000 2.979 1127 N CB -0.069 38.337 38.487 -0.134 0.000 0.324 1127 N HN 0.292 nan 8.380 nan 0.000 0.781 1128 V N -0.319 119.470 119.914 -0.208 0.000 3.336 1128 V HA 0.953 5.039 4.120 -0.057 0.000 0.304 1128 V C 1.353 177.373 176.094 -0.123 0.000 1.073 1128 V CA 0.235 62.376 62.300 -0.266 0.000 1.074 1128 V CB 0.763 32.254 31.823 -0.553 0.000 1.161 1128 V HN 1.552 nan 8.190 nan 0.000 0.460 1129 G N 0.759 109.517 108.800 -0.071 0.000 2.756 1129 G HA2 -0.115 3.811 3.960 -0.057 0.000 0.678 1129 G HA3 -0.115 3.811 3.960 -0.057 0.000 0.678 1129 G C -0.214 174.680 174.900 -0.010 0.000 1.349 1129 G CA 0.041 45.134 45.100 -0.012 0.000 0.847 1129 G HN 1.523 nan 8.290 nan 0.000 0.548 1130 I N 0.301 120.873 120.570 0.003 0.000 2.830 1130 I HA 0.096 4.231 4.170 -0.057 0.000 0.263 1130 I C 2.393 178.518 176.117 0.012 0.000 1.230 1130 I CA 1.276 62.581 61.300 0.008 0.000 1.480 1130 I CB -0.205 37.798 38.000 0.005 0.000 1.095 1130 I HN 0.523 nan 8.210 nan 0.000 0.455 1131 R N -0.291 120.215 120.500 0.009 0.000 2.334 1131 R HA 0.256 4.561 4.340 -0.057 0.000 0.216 1131 R C 1.045 177.369 176.300 0.040 0.000 0.905 1131 R CA 0.286 56.398 56.100 0.021 0.000 1.064 1131 R CB 0.107 30.413 30.300 0.010 0.000 1.046 1131 R HN 0.378 nan 8.270 nan 0.000 0.508 1132 G N 0.015 108.818 108.800 0.005 0.000 2.535 1132 G HA2 0.404 4.329 3.960 -0.057 0.000 0.303 1132 G HA3 0.404 4.329 3.960 -0.057 0.000 0.303 1132 G C -0.958 173.973 174.900 0.052 0.000 1.237 1132 G CA -0.363 44.701 45.100 -0.059 0.000 0.986 1132 G HN 0.193 nan 8.290 nan 0.000 0.494 1133 Y N -2.655 117.656 120.300 0.018 0.000 2.592 1133 Y HA 0.664 5.180 4.550 -0.056 0.000 0.334 1133 Y C -0.654 175.342 175.900 0.159 0.000 1.136 1133 Y CA -1.961 56.174 58.100 0.058 0.000 1.042 1133 Y CB 1.083 39.560 38.460 0.027 0.000 1.325 1133 Y HN 0.378 nan 8.280 nan 0.000 0.457 1134 M N 3.402 123.218 119.600 0.360 0.000 2.274 1134 M HA 0.446 4.891 4.480 -0.057 0.000 0.344 1134 M C -0.811 175.833 176.300 0.573 0.000 1.161 1134 M CA -0.555 54.960 55.300 0.360 0.000 1.126 1134 M CB 0.512 33.270 32.600 0.262 0.000 1.522 1134 M HN 0.995 nan 8.290 nan 0.000 0.461 1135 Y N -0.590 119.867 120.300 0.262 0.000 2.670 1135 Y HA 0.768 5.283 4.550 -0.058 0.000 0.334 1135 Y C -2.014 173.949 175.900 0.105 0.000 1.185 1135 Y CA -1.484 56.758 58.100 0.237 0.000 1.053 1135 Y CB 1.259 39.904 38.460 0.309 0.000 1.298 1135 Y HN 0.520 nan 8.280 nan 0.000 0.459 1136 L N 3.110 124.353 121.223 0.034 0.000 2.317 1136 L HA 0.605 4.910 4.340 -0.057 0.000 0.281 1136 L C -0.655 176.094 176.870 -0.201 0.000 1.024 1136 L CA -0.813 53.908 54.840 -0.198 0.000 0.810 1136 L CB 1.837 43.734 42.059 -0.271 0.000 1.240 1136 L HN 0.830 nan 8.230 nan 0.000 0.427 1137 K N 1.685 121.820 120.400 -0.442 0.000 2.512 1137 K HA 0.930 5.215 4.320 -0.057 0.000 0.263 1137 K C -0.927 175.381 176.600 -0.486 0.000 0.966 1137 K CA -0.808 55.260 56.287 -0.365 0.000 0.851 1137 K CB 2.792 35.102 32.500 -0.317 0.000 1.395 1137 K HN 0.632 nan 8.250 nan 0.000 0.440 1138 G N 0.995 109.663 108.800 -0.221 0.000 2.600 1138 G HA2 0.556 4.482 3.960 -0.057 0.000 0.293 1138 G HA3 0.556 4.482 3.960 -0.057 0.000 0.293 1138 G C -2.869 172.034 174.900 0.006 0.000 1.408 1138 G CA -0.968 44.082 45.100 -0.084 0.000 0.782 1138 G HN 0.584 nan 8.290 nan 0.000 0.482 1139 P HA 0.375 nan 4.420 nan 0.000 0.276 1139 P C 0.380 177.785 177.300 0.174 0.000 1.261 1139 P CA -0.573 62.576 63.100 0.081 0.000 0.800 1139 P CB 1.801 33.538 31.700 0.063 0.000 1.066 1140 R N -0.301 120.296 120.500 0.162 0.000 2.152 1140 R HA 0.131 4.437 4.340 -0.057 0.000 0.232 1140 R C 1.172 177.515 176.300 0.072 0.000 1.117 1140 R CA 1.054 57.246 56.100 0.152 0.000 0.981 1140 R CB -0.776 29.571 30.300 0.077 0.000 0.870 1140 R HN 0.898 nan 8.270 nan 0.000 0.451 1141 G N -0.304 108.539 108.800 0.072 0.000 2.795 1141 G HA2 -0.213 3.713 3.960 -0.057 0.000 0.664 1141 G HA3 -0.213 3.713 3.960 -0.057 0.000 0.664 1141 G C -0.714 174.216 174.900 0.050 0.000 1.381 1141 G CA -0.516 44.615 45.100 0.051 0.000 0.853 1141 G HN 0.214 nan 8.290 nan 0.000 0.545 1142 S N -1.343 114.388 115.700 0.051 0.000 2.566 1142 S HA 0.825 5.261 4.470 -0.057 0.000 0.298 1142 S C 0.264 174.908 174.600 0.074 0.000 1.083 1142 S CA -0.074 58.169 58.200 0.073 0.000 0.978 1142 S CB 1.897 65.136 63.200 0.066 0.000 1.073 1142 S HN 1.931 nan 8.310 nan 0.000 0.491 1143 V N 0.868 120.853 119.914 0.118 0.000 2.628 1143 V HA 0.935 5.020 4.120 -0.057 0.000 0.306 1143 V C -0.625 175.577 176.094 0.180 0.000 1.045 1143 V CA -0.865 61.520 62.300 0.142 0.000 0.905 1143 V CB 1.479 33.382 31.823 0.133 0.000 0.997 1143 V HN 0.919 nan 8.190 nan 0.000 0.436 1144 M N 2.073 121.686 119.600 0.021 0.000 2.603 1144 M HA 0.700 5.146 4.480 -0.057 0.000 0.275 1144 M C -1.278 174.601 176.300 -0.702 0.000 1.226 1144 M CA -0.299 54.787 55.300 -0.358 0.000 0.870 1144 M CB 1.180 33.680 32.600 -0.166 0.000 1.716 1144 M HN 0.629 nan 8.290 nan 0.000 0.482 1145 T N 1.783 115.730 114.554 -1.011 0.000 3.011 1145 T HA 0.526 4.842 4.350 -0.057 0.000 0.303 1145 T C -0.355 174.136 174.700 -0.348 0.000 0.997 1145 T CA -0.313 61.445 62.100 -0.570 0.000 1.007 1145 T CB 1.496 70.055 68.868 -0.516 0.000 1.017 1145 T HN 0.945 nan 8.240 nan 0.000 0.443 1146 T N 2.320 116.758 114.554 -0.195 0.000 2.934 1146 T HA 0.140 4.455 4.350 -0.057 0.000 0.306 1146 T C 0.912 175.546 174.700 -0.111 0.000 1.042 1146 T CA -0.115 61.907 62.100 -0.129 0.000 1.145 1146 T CB 0.007 68.823 68.868 -0.087 0.000 0.982 1146 T HN 0.692 nan 8.240 nan 0.000 0.544 1147 N N 1.037 119.685 118.700 -0.086 0.000 2.936 1147 N HA -0.143 4.563 4.740 -0.057 0.000 0.236 1147 N C 0.318 175.776 175.510 -0.086 0.000 0.930 1147 N CA 1.497 54.498 53.050 -0.082 0.000 0.966 1147 N CB -1.058 37.367 38.487 -0.102 0.000 1.090 1147 N HN 0.681 nan 8.380 nan 0.000 0.592 1148 I N -1.594 118.948 120.570 -0.047 0.000 3.873 1148 I HA 0.130 4.266 4.170 -0.057 0.000 0.284 1148 I C 0.554 176.854 176.117 0.305 0.000 1.186 1148 I CA 0.909 62.261 61.300 0.087 0.000 1.362 1148 I CB -0.236 37.817 38.000 0.089 0.000 1.432 1148 I HN 0.134 nan 8.210 nan 0.000 0.454 1149 Y N 0.494 120.853 120.300 0.099 0.000 2.609 1149 Y HA 0.755 5.271 4.550 -0.057 0.000 0.336 1149 Y C -1.535 174.394 175.900 0.049 0.000 1.129 1149 Y CA -1.730 56.417 58.100 0.079 0.000 1.040 1149 Y CB 1.665 40.143 38.460 0.030 0.000 1.310 1149 Y HN -0.090 nan 8.280 nan 0.000 0.460 1150 L N 3.524 124.894 121.223 0.244 0.000 2.555 1150 L HA 0.604 4.909 4.340 -0.057 0.000 0.264 1150 L C -2.200 174.804 176.870 0.222 0.000 0.972 1150 L CA -0.624 54.318 54.840 0.169 0.000 0.876 1150 L CB 1.304 43.412 42.059 0.081 0.000 1.216 1150 L HN 0.938 nan 8.230 nan 0.000 0.415 1151 N N 1.563 120.420 118.700 0.262 0.000 2.405 1151 N HA 0.628 5.334 4.740 -0.057 0.000 0.285 1151 N C -1.074 174.580 175.510 0.240 0.000 1.262 1151 N CA -0.929 52.290 53.050 0.282 0.000 0.773 1151 N CB 1.735 40.477 38.487 0.424 0.000 1.490 1151 N HN 0.401 nan 8.380 nan 0.000 0.486 1152 S N 0.185 116.016 115.700 0.219 0.000 2.562 1152 S HA 0.092 4.527 4.470 -0.057 0.000 0.281 1152 S C 0.186 174.893 174.600 0.178 0.000 1.333 1152 S CA -0.434 57.854 58.200 0.147 0.000 1.052 1152 S CB 0.603 63.851 63.200 0.080 0.000 0.884 1152 S HN 0.503 nan 8.310 nan 0.000 0.506 1153 S N 2.231 117.986 115.700 0.091 0.000 2.537 1153 S HA 0.155 4.590 4.470 -0.057 0.000 0.286 1153 S C 0.863 175.410 174.600 -0.088 0.000 1.299 1153 S CA -0.492 57.725 58.200 0.029 0.000 1.067 1153 S CB -0.145 63.032 63.200 -0.038 0.000 0.864 1153 S HN 0.628 nan 8.310 nan 0.000 0.494 1154 L N 4.156 125.264 121.223 -0.192 0.000 2.556 1154 L HA 0.225 4.531 4.340 -0.057 0.000 0.226 1154 L C -0.158 176.509 176.870 -0.339 0.000 1.089 1154 L CA 0.108 54.733 54.840 -0.357 0.000 0.864 1154 L CB -0.035 41.659 42.059 -0.610 0.000 1.067 1154 L HN 0.656 nan 8.230 nan 0.000 0.477 1155 Y N 1.724 121.728 120.300 -0.493 0.000 2.812 1155 Y HA 0.370 4.885 4.550 -0.058 0.000 0.354 1155 Y C 0.248 175.582 175.900 -0.943 0.000 1.276 1155 Y CA -0.987 56.367 58.100 -1.244 0.000 1.639 1155 Y CB -0.537 37.464 38.460 -0.765 0.000 1.741 1155 Y HN -0.052 nan 8.280 nan 0.000 0.479 1156 R N 0.050 120.222 120.500 -0.546 0.000 2.750 1156 R HA 0.749 5.054 4.340 -0.057 0.000 0.281 1156 R C 0.391 176.618 176.300 -0.122 0.000 0.972 1156 R CA -0.494 55.353 56.100 -0.421 0.000 0.912 1156 R CB 1.907 31.751 30.300 -0.761 0.000 1.187 1156 R HN 0.586 nan 8.270 nan 0.000 0.464 1157 G N 0.500 109.247 108.800 -0.087 0.000 2.728 1157 G HA2 -0.267 3.658 3.960 -0.057 0.000 0.294 1157 G HA3 -0.267 3.658 3.960 -0.057 0.000 0.294 1157 G C -0.533 174.506 174.900 0.231 0.000 1.342 1157 G CA -0.409 44.815 45.100 0.207 0.000 0.866 1157 G HN 0.792 nan 8.290 nan 0.000 0.534 1158 T N -0.742 113.927 114.554 0.193 0.000 2.888 1158 T HA 0.513 4.829 4.350 -0.057 0.000 0.301 1158 T C 0.532 175.334 174.700 0.171 0.000 1.001 1158 T CA 0.296 62.506 62.100 0.183 0.000 1.147 1158 T CB 0.975 69.972 68.868 0.216 0.000 0.931 1158 T HN 0.681 nan 8.240 nan 0.000 0.541 1159 K N 2.052 122.505 120.400 0.087 0.000 2.326 1159 K HA 0.368 4.654 4.320 -0.057 0.000 0.275 1159 K C -0.530 176.280 176.600 0.351 0.000 1.018 1159 K CA -0.378 55.914 56.287 0.009 0.000 0.962 1159 K CB 0.355 32.745 32.500 -0.185 0.000 0.953 1159 K HN 0.437 nan 8.250 nan 0.000 0.475 1160 F N 2.288 122.265 119.950 0.044 0.000 2.458 1160 F HA 0.493 4.984 4.527 -0.059 0.000 0.330 1160 F C 0.314 176.209 175.800 0.157 0.000 1.082 1160 F CA -1.323 56.747 58.000 0.116 0.000 0.995 1160 F CB 0.890 39.994 39.000 0.173 0.000 1.170 1160 F HN 0.220 nan 8.300 nan 0.000 0.478 1161 I N 3.990 124.725 120.570 0.275 0.000 2.466 1161 I HA 0.368 4.504 4.170 -0.057 0.000 0.289 1161 I C -0.687 175.542 176.117 0.187 0.000 1.026 1161 I CA -0.565 60.848 61.300 0.188 0.000 1.078 1161 I CB 2.151 40.206 38.000 0.091 0.000 1.249 1161 I HN 0.316 nan 8.210 nan 0.000 0.429 1162 I N 6.463 127.144 120.570 0.185 0.000 2.371 1162 I HA 0.268 4.403 4.170 -0.057 0.000 0.290 1162 I C -0.104 176.188 176.117 0.291 0.000 1.028 1162 I CA -0.528 60.861 61.300 0.148 0.000 1.345 1162 I CB 0.485 38.440 38.000 -0.074 0.000 1.407 1162 I HN 0.330 nan 8.210 nan 0.000 0.501 1163 K N 6.400 126.998 120.400 0.330 0.000 2.270 1163 K HA 0.446 4.732 4.320 -0.057 0.000 0.255 1163 K C -0.530 176.255 176.600 0.308 0.000 0.936 1163 K CA -0.946 55.539 56.287 0.329 0.000 0.809 1163 K CB 1.909 34.578 32.500 0.282 0.000 1.131 1163 K HN 0.428 nan 8.250 nan 0.000 0.427 1164 K N 1.669 122.070 120.400 0.002 0.000 2.448 1164 K HA -0.048 4.238 4.320 -0.057 0.000 0.278 1164 K C 0.081 176.674 176.600 -0.012 0.000 1.009 1164 K CA 0.346 56.478 56.287 -0.259 0.000 0.995 1164 K CB 0.395 32.600 32.500 -0.492 0.000 0.917 1164 K HN 0.525 nan 8.250 nan 0.000 0.481 1165 Y N 1.460 121.622 120.300 -0.229 0.000 3.183 1165 Y HA 0.252 4.767 4.550 -0.058 0.000 0.200 1165 Y C 1.386 177.177 175.900 -0.181 0.000 0.912 1165 Y CA 0.810 58.729 58.100 -0.303 0.000 1.642 1165 Y CB -0.266 37.771 38.460 -0.704 0.000 1.447 1165 Y HN 0.503 nan 8.280 nan 0.000 0.421 1166 A N -0.147 122.376 122.820 -0.495 0.000 2.147 1166 A HA 0.236 4.522 4.320 -0.057 0.000 0.211 1166 A C 1.093 178.517 177.584 -0.268 0.000 1.160 1166 A CA 0.584 52.299 52.037 -0.537 0.000 0.781 1166 A CB -0.801 17.964 19.000 -0.392 0.000 0.842 1166 A HN 0.282 nan 8.150 nan 0.000 0.475 1167 S N 0.133 115.723 115.700 -0.183 0.000 2.537 1167 S HA 0.342 4.778 4.470 -0.057 0.000 0.286 1167 S C 1.227 175.743 174.600 -0.141 0.000 1.299 1167 S CA 0.202 58.326 58.200 -0.126 0.000 1.067 1167 S CB 0.868 64.013 63.200 -0.091 0.000 0.864 1167 S HN 0.496 nan 8.310 nan 0.000 0.494 1168 G N 4.366 113.104 108.800 -0.104 0.000 3.042 1168 G HA2 0.056 3.981 3.960 -0.057 0.000 0.212 1168 G HA3 0.056 3.981 3.960 -0.057 0.000 0.212 1168 G C 0.473 175.331 174.900 -0.070 0.000 1.166 1168 G CA -0.399 44.647 45.100 -0.090 0.000 0.767 1168 G HN 0.664 nan 8.290 nan 0.000 0.546 1169 N N 0.712 119.374 118.700 -0.064 0.000 2.513 1169 N HA 0.108 4.814 4.740 -0.057 0.000 0.268 1169 N C 0.788 176.265 175.510 -0.055 0.000 1.180 1169 N CA 0.096 53.120 53.050 -0.044 0.000 0.948 1169 N CB 1.188 39.664 38.487 -0.018 0.000 1.083 1169 N HN 0.147 nan 8.380 nan 0.000 0.455 1170 K N 0.473 120.852 120.400 -0.036 0.000 2.365 1170 K HA -0.051 4.235 4.320 -0.057 0.000 0.197 1170 K C 0.177 176.766 176.600 -0.018 0.000 1.042 1170 K CA 0.341 56.607 56.287 -0.035 0.000 0.987 1170 K CB 0.092 32.578 32.500 -0.024 0.000 0.779 1170 K HN 0.651 nan 8.250 nan 0.000 0.484 1171 D N -0.154 120.249 120.400 0.004 0.000 2.414 1171 D HA -0.030 4.576 4.640 -0.057 0.000 0.251 1171 D C 0.284 176.624 176.300 0.066 0.000 1.252 1171 D CA -0.305 53.716 54.000 0.036 0.000 0.999 1171 D CB 0.331 41.160 40.800 0.048 0.000 1.093 1171 D HN -0.282 nan 8.370 nan 0.000 0.515 1172 N N -0.724 118.046 118.700 0.117 0.000 2.321 1172 N HA 0.170 4.876 4.740 -0.057 0.000 0.242 1172 N C -0.816 174.869 175.510 0.291 0.000 1.141 1172 N CA -0.304 52.880 53.050 0.223 0.000 0.864 1172 N CB -0.055 38.535 38.487 0.172 0.000 1.100 1172 N HN 0.354 nan 8.380 nan 0.000 0.510 1173 I N 1.265 121.956 120.570 0.201 0.000 2.365 1173 I HA 0.201 4.337 4.170 -0.057 0.000 0.291 1173 I C 0.438 176.575 176.117 0.033 0.000 1.004 1173 I CA -0.777 60.570 61.300 0.077 0.000 1.311 1173 I CB 1.092 39.075 38.000 -0.027 0.000 1.401 1173 I HN -0.285 nan 8.210 nan 0.000 0.491 1174 V N 7.958 127.754 119.914 -0.197 0.000 2.432 1174 V HA 0.335 4.420 4.120 -0.057 0.000 0.271 1174 V C 0.626 176.607 176.094 -0.188 0.000 1.046 1174 V CA -0.651 61.447 62.300 -0.337 0.000 0.945 1174 V CB 0.507 31.978 31.823 -0.586 0.000 0.992 1174 V HN 0.648 nan 8.190 nan 0.000 0.471 1175 R N 2.986 123.430 120.500 -0.095 0.000 2.598 1175 R HA 0.365 4.671 4.340 -0.057 0.000 0.279 1175 R C 0.050 176.308 176.300 -0.069 0.000 0.984 1175 R CA -0.998 55.047 56.100 -0.092 0.000 0.999 1175 R CB 0.811 31.073 30.300 -0.062 0.000 1.114 1175 R HN 0.653 nan 8.270 nan 0.000 0.493 1176 N N 2.053 120.711 118.700 -0.071 0.000 2.357 1176 N HA -0.116 4.590 4.740 -0.057 0.000 0.257 1176 N C -0.233 175.266 175.510 -0.018 0.000 1.250 1176 N CA 1.011 54.036 53.050 -0.041 0.000 0.862 1176 N CB 0.176 38.636 38.487 -0.046 0.000 1.066 1176 N HN 0.640 nan 8.380 nan 0.000 0.468 1177 N N -0.140 118.563 118.700 0.006 0.000 2.965 1177 N HA -0.201 4.505 4.740 -0.057 0.000 0.232 1177 N C -1.224 174.300 175.510 0.024 0.000 0.913 1177 N CA 0.672 53.734 53.050 0.020 0.000 0.981 1177 N CB -1.261 37.232 38.487 0.011 0.000 1.077 1177 N HN 0.622 nan 8.380 nan 0.000 0.589 1178 D N 1.403 121.818 120.400 0.024 0.000 2.455 1178 D HA 0.088 4.693 4.640 -0.057 0.000 0.241 1178 D C 0.792 177.131 176.300 0.066 0.000 1.138 1178 D CA 0.548 54.580 54.000 0.053 0.000 0.877 1178 D CB 0.523 41.384 40.800 0.102 0.000 1.187 1178 D HN 0.114 nan 8.370 nan 0.000 0.451 1179 R N 1.167 121.710 120.500 0.072 0.000 2.265 1179 R HA 0.517 4.822 4.340 -0.057 0.000 0.319 1179 R C -0.167 176.206 176.300 0.121 0.000 1.006 1179 R CA -0.780 55.380 56.100 0.101 0.000 0.880 1179 R CB 1.213 31.598 30.300 0.142 0.000 1.077 1179 R HN 0.286 nan 8.270 nan 0.000 0.454 1180 V N 0.004 119.946 119.914 0.047 0.000 3.167 1180 V HA 0.626 4.712 4.120 -0.057 0.000 0.310 1180 V C -1.357 174.633 176.094 -0.174 0.000 1.207 1180 V CA -1.066 61.250 62.300 0.025 0.000 1.059 1180 V CB 1.691 33.605 31.823 0.152 0.000 1.079 1180 V HN 0.539 nan 8.190 nan 0.000 0.446 1181 Y N 0.528 120.890 120.300 0.104 0.000 2.528 1181 Y HA 0.780 5.295 4.550 -0.057 0.000 0.335 1181 Y C 0.054 175.971 175.900 0.028 0.000 1.093 1181 Y CA -1.486 56.623 58.100 0.014 0.000 1.134 1181 Y CB 1.631 40.081 38.460 -0.016 0.000 1.253 1181 Y HN 0.439 nan 8.280 nan 0.000 0.478 1182 I N 2.835 123.492 120.570 0.145 0.000 2.362 1182 I HA 0.270 4.406 4.170 -0.057 0.000 0.289 1182 I C -0.767 175.313 176.117 -0.061 0.000 0.994 1182 I CA -1.039 60.271 61.300 0.017 0.000 1.158 1182 I CB 1.034 38.975 38.000 -0.098 0.000 1.315 1182 I HN 0.606 nan 8.210 nan 0.000 0.451 1183 N N 5.001 123.678 118.700 -0.038 0.000 2.473 1183 N HA 0.527 5.232 4.740 -0.057 0.000 0.291 1183 N C -0.604 174.836 175.510 -0.117 0.000 1.083 1183 N CA -0.377 52.641 53.050 -0.053 0.000 0.951 1183 N CB 2.321 40.812 38.487 0.007 0.000 1.164 1183 N HN 0.217 nan 8.380 nan 0.000 0.480 1184 V N 1.440 121.305 119.914 -0.081 0.000 2.459 1184 V HA 0.370 4.456 4.120 -0.057 0.000 0.295 1184 V C -0.062 176.111 176.094 0.131 0.000 1.029 1184 V CA -0.909 61.380 62.300 -0.019 0.000 0.874 1184 V CB 1.821 33.600 31.823 -0.074 0.000 0.985 1184 V HN 0.301 nan 8.190 nan 0.000 0.438 1185 V N 5.610 125.612 119.914 0.147 0.000 2.385 1185 V HA 0.407 4.492 4.120 -0.057 0.000 0.269 1185 V C -0.132 176.053 176.094 0.152 0.000 1.043 1185 V CA -0.277 62.108 62.300 0.142 0.000 0.906 1185 V CB 1.393 33.264 31.823 0.080 0.000 0.995 1185 V HN 0.631 nan 8.190 nan 0.000 0.467 1186 V N 4.969 125.009 119.914 0.209 0.000 2.482 1186 V HA 0.476 4.562 4.120 -0.057 0.000 0.295 1186 V C 0.319 176.516 176.094 0.171 0.000 1.026 1186 V CA -1.115 61.267 62.300 0.137 0.000 0.856 1186 V CB 1.311 33.120 31.823 -0.023 0.000 1.001 1186 V HN 0.939 nan 8.190 nan 0.000 0.424 1187 K N 4.270 124.735 120.400 0.107 0.000 3.150 1187 K HA -0.241 4.045 4.320 -0.057 0.000 0.267 1187 K C 0.617 177.270 176.600 0.089 0.000 1.028 1187 K CA 0.919 57.261 56.287 0.092 0.000 0.753 1187 K CB -0.875 31.680 32.500 0.091 0.000 1.288 1187 K HN 1.008 nan 8.250 nan 0.000 0.473 1188 N N -0.422 118.324 118.700 0.078 0.000 2.725 1188 N HA -0.216 4.490 4.740 -0.057 0.000 0.249 1188 N C -1.032 174.502 175.510 0.041 0.000 1.103 1188 N CA 2.137 55.218 53.050 0.051 0.000 0.707 1188 N CB -0.325 38.184 38.487 0.036 0.000 1.043 1188 N HN 0.665 nan 8.380 nan 0.000 0.553 1189 K N 0.189 120.632 120.400 0.071 0.000 2.464 1189 K HA 0.378 4.663 4.320 -0.057 0.000 0.253 1189 K C -1.067 175.533 176.600 -0.001 0.000 0.933 1189 K CA -0.708 55.577 56.287 -0.003 0.000 0.801 1189 K CB 1.141 33.627 32.500 -0.024 0.000 1.271 1189 K HN 0.154 nan 8.250 nan 0.000 0.430 1190 E N 2.357 122.484 120.200 -0.122 0.000 2.249 1190 E HA 0.227 4.542 4.350 -0.057 0.000 0.280 1190 E C -1.190 175.233 176.600 -0.295 0.000 1.016 1190 E CA -0.482 55.867 56.400 -0.086 0.000 0.830 1190 E CB 0.987 30.650 29.700 -0.063 0.000 1.081 1190 E HN 0.353 nan 8.360 nan 0.000 0.395 1191 Y N 0.654 120.926 120.300 -0.045 0.000 2.630 1191 Y HA 0.473 4.989 4.550 -0.058 0.000 0.337 1191 Y C 0.049 175.896 175.900 -0.089 0.000 1.051 1191 Y CA -1.216 56.848 58.100 -0.060 0.000 1.121 1191 Y CB 1.397 39.828 38.460 -0.048 0.000 1.299 1191 Y HN 0.318 nan 8.280 nan 0.000 0.498 1192 R N 1.580 122.116 120.500 0.059 0.000 2.294 1192 R HA 0.429 4.734 4.340 -0.057 0.000 0.319 1192 R C -1.736 174.542 176.300 -0.038 0.000 0.984 1192 R CA -0.783 55.295 56.100 -0.036 0.000 0.861 1192 R CB 0.534 30.777 30.300 -0.096 0.000 1.104 1192 R HN 0.649 nan 8.270 nan 0.000 0.451 1193 L N 3.758 124.926 121.223 -0.091 0.000 2.477 1193 L HA 0.514 4.819 4.340 -0.057 0.000 0.272 1193 L C -0.736 176.109 176.870 -0.042 0.000 1.157 1193 L CA 0.953 55.732 54.840 -0.101 0.000 0.889 1193 L CB 0.398 42.334 42.059 -0.206 0.000 1.158 1193 L HN 0.869 nan 8.230 nan 0.000 0.473 1194 A N 3.164 125.974 122.820 -0.016 0.000 2.599 1194 A HA 0.797 5.082 4.320 -0.057 0.000 0.290 1194 A C -0.756 176.837 177.584 0.015 0.000 1.101 1194 A CA -0.274 51.762 52.037 -0.001 0.000 0.674 1194 A CB 1.709 20.700 19.000 -0.014 0.000 1.277 1194 A HN 0.549 nan 8.150 nan 0.000 0.419 1195 T N 0.083 114.647 114.554 0.017 0.000 2.853 1195 T HA 0.462 4.777 4.350 -0.057 0.000 0.311 1195 T C -1.699 173.008 174.700 0.012 0.000 1.307 1195 T CA -0.543 61.570 62.100 0.022 0.000 1.019 1195 T CB 1.377 70.267 68.868 0.037 0.000 1.264 1195 T HN 0.740 nan 8.240 nan 0.000 0.497 1196 N N 2.256 120.961 118.700 0.009 0.000 2.469 1196 N HA 0.392 5.097 4.740 -0.057 0.000 0.239 1196 N C 0.936 176.450 175.510 0.006 0.000 1.053 1196 N CA -0.031 53.022 53.050 0.004 0.000 0.937 1196 N CB 1.234 39.721 38.487 -0.000 0.000 1.163 1196 N HN 0.715 nan 8.380 nan 0.000 0.509 1197 A N 2.579 125.404 122.820 0.009 0.000 2.216 1197 A HA -0.053 4.233 4.320 -0.057 0.000 0.214 1197 A C 1.806 179.395 177.584 0.007 0.000 1.160 1197 A CA 0.905 52.949 52.037 0.012 0.000 0.725 1197 A CB -0.098 18.910 19.000 0.012 0.000 0.784 1197 A HN 0.616 nan 8.150 nan 0.000 0.472 1198 S N 0.153 115.855 115.700 0.003 0.000 2.522 1198 S HA -0.028 4.408 4.470 -0.057 0.000 0.227 1198 S C 0.997 175.596 174.600 -0.001 0.000 0.986 1198 S CA 0.268 58.469 58.200 0.001 0.000 0.929 1198 S CB -0.262 62.938 63.200 -0.000 0.000 0.769 1198 S HN 0.891 nan 8.310 nan 0.000 0.529 1199 Q N 1.449 121.247 119.800 -0.003 0.000 2.386 1199 Q HA 0.397 4.703 4.340 -0.057 0.000 0.282 1199 Q C -0.061 175.936 176.000 -0.004 0.000 1.050 1199 Q CA -0.187 55.610 55.803 -0.009 0.000 0.918 1199 Q CB 0.367 29.093 28.738 -0.020 0.000 1.266 1199 Q HN 0.189 nan 8.270 nan 0.000 0.423 1200 A N 2.142 124.960 122.820 -0.004 0.000 2.462 1200 A HA 0.543 4.828 4.320 -0.057 0.000 0.243 1200 A C 0.743 178.331 177.584 0.008 0.000 1.076 1200 A CA 0.607 52.645 52.037 0.002 0.000 0.773 1200 A CB -0.482 18.520 19.000 0.002 0.000 1.010 1200 A HN 1.505 nan 8.150 nan 0.000 0.493 1201 G N -0.320 108.482 108.800 0.003 0.000 2.675 1201 G HA2 0.137 4.063 3.960 -0.057 0.000 0.686 1201 G HA3 0.137 4.063 3.960 -0.057 0.000 0.686 1201 G C 0.483 175.374 174.900 -0.016 0.000 1.215 1201 G CA 0.088 45.184 45.100 -0.007 0.000 0.777 1201 G HN 1.924 nan 8.290 nan 0.000 0.638 1202 V N 0.509 120.395 119.914 -0.045 0.000 2.515 1202 V HA 0.100 4.185 4.120 -0.057 0.000 0.250 1202 V C 1.348 177.421 176.094 -0.035 0.000 1.058 1202 V CA 2.878 65.157 62.300 -0.035 0.000 1.064 1202 V CB -0.454 31.348 31.823 -0.034 0.000 0.675 1202 V HN 0.710 nan 8.190 nan 0.000 0.461 1203 E N 1.891 122.042 120.200 -0.083 0.000 2.223 1203 E HA 0.277 4.593 4.350 -0.057 0.000 0.282 1203 E C -0.429 176.215 176.600 0.073 0.000 1.046 1203 E CA -0.074 56.308 56.400 -0.029 0.000 0.857 1203 E CB 0.588 30.206 29.700 -0.137 0.000 1.055 1203 E HN 0.226 nan 8.360 nan 0.000 0.409 1204 K N 3.532 123.985 120.400 0.088 0.000 2.316 1204 K HA 0.349 4.635 4.320 -0.057 0.000 0.267 1204 K C -0.054 176.601 176.600 0.091 0.000 1.025 1204 K CA -0.402 55.926 56.287 0.068 0.000 0.896 1204 K CB 0.789 33.324 32.500 0.058 0.000 1.124 1204 K HN 0.512 nan 8.250 nan 0.000 0.451 1205 I N 3.910 124.501 120.570 0.036 0.000 2.618 1205 I HA 0.002 4.137 4.170 -0.057 0.000 0.284 1205 I C 0.508 176.669 176.117 0.073 0.000 1.146 1205 I CA -0.111 61.210 61.300 0.034 0.000 1.425 1205 I CB 0.296 38.207 38.000 -0.148 0.000 1.383 1205 I HN 0.243 nan 8.210 nan 0.000 0.562 1206 L N 6.064 127.365 121.223 0.130 0.000 2.334 1206 L HA 0.407 4.713 4.340 -0.057 0.000 0.277 1206 L C 0.169 177.107 176.870 0.114 0.000 1.075 1206 L CA -0.122 54.786 54.840 0.113 0.000 0.804 1206 L CB 1.243 43.380 42.059 0.130 0.000 1.174 1206 L HN 0.597 nan 8.230 nan 0.000 0.438 1207 S N 0.816 116.555 115.700 0.066 0.000 2.677 1207 S HA 0.748 5.184 4.470 -0.057 0.000 0.304 1207 S C -0.484 174.120 174.600 0.007 0.000 1.108 1207 S CA -0.659 57.568 58.200 0.045 0.000 0.944 1207 S CB 2.035 65.253 63.200 0.031 0.000 1.127 1207 S HN 0.668 nan 8.310 nan 0.000 0.511 1208 A N 2.135 124.939 122.820 -0.026 0.000 2.273 1208 A HA 0.674 4.959 4.320 -0.057 0.000 0.320 1208 A C -0.645 176.947 177.584 0.014 0.000 1.358 1208 A CA -0.491 51.523 52.037 -0.037 0.000 0.910 1208 A CB -0.286 18.633 19.000 -0.136 0.000 1.159 1208 A HN 0.699 nan 8.150 nan 0.000 0.526 1209 L N 1.710 122.989 121.223 0.093 0.000 2.344 1209 L HA 0.402 4.708 4.340 -0.057 0.000 0.272 1209 L C 0.321 177.324 176.870 0.223 0.000 1.035 1209 L CA -1.002 53.911 54.840 0.122 0.000 0.807 1209 L CB 1.235 43.317 42.059 0.038 0.000 1.237 1209 L HN 0.591 nan 8.230 nan 0.000 0.442 1210 E N 1.724 122.041 120.200 0.195 0.000 2.465 1210 E HA -0.011 4.304 4.350 -0.057 0.000 0.260 1210 E C 0.998 177.574 176.600 -0.040 0.000 0.980 1210 E CA 0.272 56.699 56.400 0.044 0.000 0.927 1210 E CB 1.259 30.977 29.700 0.029 0.000 0.934 1210 E HN 0.475 nan 8.360 nan 0.000 0.459 1211 I N 4.822 125.323 120.570 -0.115 0.000 2.179 1211 I HA -0.232 3.903 4.170 -0.057 0.000 0.242 1211 I C -0.695 175.356 176.117 -0.110 0.000 1.088 1211 I CA 0.963 62.187 61.300 -0.128 0.000 1.357 1211 I CB -1.030 36.876 38.000 -0.157 0.000 1.051 1211 I HN 0.423 nan 8.210 nan 0.000 0.409 1212 P HA -0.106 nan 4.420 nan 0.000 0.228 1212 P C 0.346 177.614 177.300 -0.055 0.000 1.151 1212 P CA 1.284 64.341 63.100 -0.071 0.000 0.770 1212 P CB -0.025 31.639 31.700 -0.060 0.000 0.786 1213 D N -2.196 118.175 120.400 -0.047 0.000 2.431 1213 D HA 0.055 4.661 4.640 -0.057 0.000 0.213 1213 D C 1.600 177.882 176.300 -0.030 0.000 1.130 1213 D CA 0.029 54.012 54.000 -0.029 0.000 0.834 1213 D CB 0.049 40.842 40.800 -0.012 0.000 0.985 1213 D HN -0.047 nan 8.370 nan 0.000 0.504 1214 V N 0.539 120.423 119.914 -0.050 0.000 2.490 1214 V HA -0.044 4.041 4.120 -0.057 0.000 0.250 1214 V C 2.022 178.090 176.094 -0.043 0.000 1.061 1214 V CA 1.482 63.750 62.300 -0.053 0.000 1.064 1214 V CB -1.015 30.752 31.823 -0.093 0.000 0.670 1214 V HN 0.401 nan 8.190 nan 0.000 0.461 1215 G N 0.468 109.243 108.800 -0.042 0.000 2.651 1215 G HA2 -0.479 3.447 3.960 -0.057 0.000 0.315 1215 G HA3 -0.479 3.447 3.960 -0.057 0.000 0.315 1215 G C 0.636 175.520 174.900 -0.026 0.000 1.258 1215 G CA 0.911 45.994 45.100 -0.029 0.000 1.002 1215 G HN 0.505 nan 8.290 nan 0.000 0.551 1216 N N 0.431 119.121 118.700 -0.016 0.000 2.235 1216 N HA 0.305 5.011 4.740 -0.057 0.000 0.209 1216 N C 0.908 176.412 175.510 -0.010 0.000 1.122 1216 N CA -0.010 53.033 53.050 -0.010 0.000 0.845 1216 N CB -0.200 38.284 38.487 -0.004 0.000 1.004 1216 N HN 0.533 nan 8.380 nan 0.000 0.499 1217 L N 0.465 121.679 121.223 -0.014 0.000 2.482 1217 L HA 0.090 4.396 4.340 -0.057 0.000 0.273 1217 L C 0.588 177.452 176.870 -0.009 0.000 1.228 1217 L CA -0.038 54.795 54.840 -0.010 0.000 0.827 1217 L CB 0.372 42.424 42.059 -0.012 0.000 1.099 1217 L HN 0.035 nan 8.230 nan 0.000 0.494 1218 S N 0.922 116.621 115.700 -0.001 0.000 2.505 1218 S HA 0.144 4.580 4.470 -0.057 0.000 0.276 1218 S C 0.517 175.121 174.600 0.007 0.000 1.274 1218 S CA -0.462 57.740 58.200 0.003 0.000 1.053 1218 S CB 0.867 64.072 63.200 0.009 0.000 0.919 1218 S HN 0.722 nan 8.310 nan 0.000 0.490 1219 Q N 0.933 120.742 119.800 0.015 0.000 1.977 1219 Q HA 0.231 4.536 4.340 -0.057 0.000 0.214 1219 Q C -0.584 175.471 176.000 0.091 0.000 0.740 1219 Q CA -0.141 55.690 55.803 0.046 0.000 0.893 1219 Q CB 0.025 28.776 28.738 0.022 0.000 1.203 1219 Q HN 0.426 nan 8.270 nan 0.000 0.436 1220 V N 2.281 122.197 119.914 0.003 0.000 2.530 1220 V HA 0.298 4.384 4.120 -0.057 0.000 0.282 1220 V C -0.127 175.945 176.094 -0.035 0.000 1.048 1220 V CA -0.372 61.860 62.300 -0.113 0.000 0.997 1220 V CB 1.475 33.156 31.823 -0.237 0.000 0.987 1220 V HN 0.131 nan 8.190 nan 0.000 0.477 1221 V N 5.737 125.638 119.914 -0.022 0.000 2.487 1221 V HA 0.380 4.465 4.120 -0.057 0.000 0.298 1221 V C -0.153 175.969 176.094 0.047 0.000 1.028 1221 V CA -0.647 61.673 62.300 0.033 0.000 0.860 1221 V CB 2.143 34.002 31.823 0.060 0.000 0.991 1221 V HN 0.614 nan 8.190 nan 0.000 0.427 1222 V N 5.917 125.869 119.914 0.064 0.000 2.406 1222 V HA 0.351 4.437 4.120 -0.057 0.000 0.272 1222 V C 0.286 176.447 176.094 0.113 0.000 1.043 1222 V CA -0.458 61.889 62.300 0.077 0.000 0.915 1222 V CB 1.240 33.103 31.823 0.067 0.000 0.988 1222 V HN 0.706 nan 8.190 nan 0.000 0.466 1223 M N 5.077 124.727 119.600 0.083 0.000 2.105 1223 M HA 0.436 4.881 4.480 -0.057 0.000 0.350 1223 M C -0.326 176.019 176.300 0.075 0.000 1.308 1223 M CA -0.401 54.944 55.300 0.075 0.000 1.108 1223 M CB 0.525 33.123 32.600 -0.005 0.000 1.622 1223 M HN 0.526 nan 8.290 nan 0.000 0.468 1224 K N 1.815 122.280 120.400 0.109 0.000 2.426 1224 K HA 0.336 4.622 4.320 -0.057 0.000 0.254 1224 K C -0.672 175.955 176.600 0.046 0.000 0.936 1224 K CA -0.215 56.128 56.287 0.093 0.000 0.801 1224 K CB 1.546 34.157 32.500 0.184 0.000 1.139 1224 K HN 0.601 nan 8.250 nan 0.000 0.424 1225 S N 3.331 119.038 115.700 0.012 0.000 2.516 1225 S HA 0.031 4.466 4.470 -0.057 0.000 0.282 1225 S C 0.989 175.574 174.600 -0.025 0.000 1.286 1225 S CA 0.049 58.242 58.200 -0.012 0.000 1.066 1225 S CB 0.360 63.540 63.200 -0.033 0.000 0.884 1225 S HN 0.729 nan 8.310 nan 0.000 0.491 1226 K N 4.128 124.502 120.400 -0.043 0.000 2.280 1226 K HA -0.195 4.091 4.320 -0.057 0.000 0.202 1226 K C 0.677 177.244 176.600 -0.055 0.000 1.047 1226 K CA 1.239 57.484 56.287 -0.069 0.000 0.942 1226 K CB -0.229 32.224 32.500 -0.078 0.000 0.739 1226 K HN 0.830 nan 8.250 nan 0.000 0.457 1227 N N 1.312 119.982 118.700 -0.050 0.000 2.740 1227 N HA -0.194 4.512 4.740 -0.057 0.000 0.248 1227 N C -1.035 174.443 175.510 -0.054 0.000 1.062 1227 N CA 0.975 53.992 53.050 -0.054 0.000 0.704 1227 N CB -1.285 37.176 38.487 -0.045 0.000 0.968 1227 N HN 0.413 nan 8.380 nan 0.000 0.547 1228 D N 0.229 120.598 120.400 -0.053 0.000 2.414 1228 D HA 0.101 4.707 4.640 -0.057 0.000 0.251 1228 D C 0.184 176.452 176.300 -0.054 0.000 1.252 1228 D CA -0.046 53.928 54.000 -0.043 0.000 0.999 1228 D CB 0.456 41.235 40.800 -0.035 0.000 1.093 1228 D HN 0.294 nan 8.370 nan 0.000 0.515 1229 Q N -0.344 119.438 119.800 -0.029 0.000 2.349 1229 Q HA 0.335 4.641 4.340 -0.057 0.000 0.287 1229 Q C 0.586 176.527 176.000 -0.098 0.000 1.044 1229 Q CA 0.933 56.711 55.803 -0.040 0.000 0.918 1229 Q CB 0.380 29.174 28.738 0.094 0.000 1.242 1229 Q HN 0.696 nan 8.270 nan 0.000 0.405 1230 G N 2.062 110.627 108.800 -0.392 0.000 2.527 1230 G HA2 -0.272 3.654 3.960 -0.057 0.000 0.227 1230 G HA3 -0.272 3.654 3.960 -0.057 0.000 0.227 1230 G C -0.220 174.567 174.900 -0.188 0.000 1.291 1230 G CA -0.582 44.236 45.100 -0.470 0.000 0.904 1230 G HN 0.661 nan 8.290 nan 0.000 0.577 1231 I N 1.642 122.207 120.570 -0.009 0.000 2.815 1231 I HA 0.122 4.258 4.170 -0.057 0.000 0.291 1231 I C 1.935 178.023 176.117 -0.048 0.000 1.209 1231 I CA 1.101 62.385 61.300 -0.027 0.000 1.431 1231 I CB 0.784 38.824 38.000 0.066 0.000 1.351 1231 I HN 0.725 nan 8.210 nan 0.000 0.585 1232 T N 1.205 115.716 114.554 -0.072 0.000 3.820 1232 T HA 0.070 4.385 4.350 -0.057 0.000 0.224 1232 T C 0.649 175.330 174.700 -0.031 0.000 0.869 1232 T CA -0.602 61.461 62.100 -0.061 0.000 0.932 1232 T CB -1.011 67.807 68.868 -0.082 0.000 1.259 1232 T HN 0.717 nan 8.240 nan 0.000 0.676 1233 N N 0.108 118.801 118.700 -0.011 0.000 2.205 1233 N HA 0.065 4.770 4.740 -0.057 0.000 0.201 1233 N C -0.180 175.354 175.510 0.040 0.000 1.128 1233 N CA -0.467 52.593 53.050 0.017 0.000 0.867 1233 N CB 0.202 38.697 38.487 0.014 0.000 0.996 1233 N HN 0.424 nan 8.380 nan 0.000 0.503 1234 K N 0.730 121.140 120.400 0.016 0.000 2.267 1234 K HA 0.359 4.644 4.320 -0.057 0.000 0.282 1234 K C -0.856 175.768 176.600 0.040 0.000 1.078 1234 K CA -0.454 55.844 56.287 0.020 0.000 0.903 1234 K CB 1.021 33.509 32.500 -0.020 0.000 1.111 1234 K HN 0.074 nan 8.250 nan 0.000 0.475 1235 C N 3.022 122.389 119.300 0.111 0.000 2.411 1235 C HA 0.418 4.844 4.460 -0.057 0.000 0.330 1235 C C -0.036 175.055 174.990 0.168 0.000 1.224 1235 C CA -0.984 58.130 59.018 0.160 0.000 1.770 1235 C CB 0.728 28.664 27.740 0.327 0.000 2.297 1235 C HN 0.738 nan 8.230 nan 0.000 0.507 1236 K N 2.146 122.609 120.400 0.105 0.000 2.259 1236 K HA 0.697 4.982 4.320 -0.057 0.000 0.249 1236 K C -1.001 175.750 176.600 0.253 0.000 0.942 1236 K CA -0.394 55.940 56.287 0.078 0.000 0.816 1236 K CB 1.682 33.982 32.500 -0.333 0.000 1.155 1236 K HN 0.580 nan 8.250 nan 0.000 0.428 1237 M N 2.543 122.360 119.600 0.362 0.000 2.053 1237 M HA 0.205 4.650 4.480 -0.057 0.000 0.297 1237 M C -0.887 175.650 176.300 0.395 0.000 0.921 1237 M CA -0.765 54.721 55.300 0.310 0.000 0.918 1237 M CB 1.468 34.180 32.600 0.187 0.000 1.499 1237 M HN 0.415 nan 8.290 nan 0.000 0.422 1238 N N 3.561 122.440 118.700 0.298 0.000 2.439 1238 N HA 0.365 5.071 4.740 -0.057 0.000 0.249 1238 N C -1.530 173.991 175.510 0.019 0.000 1.003 1238 N CA -0.426 52.647 53.050 0.038 0.000 0.942 1238 N CB 0.844 39.207 38.487 -0.207 0.000 1.115 1238 N HN 0.572 nan 8.380 nan 0.000 0.505 1239 L N 2.863 124.102 121.223 0.026 0.000 2.380 1239 L HA 0.347 4.653 4.340 -0.057 0.000 0.273 1239 L C -0.222 176.644 176.870 -0.008 0.000 1.138 1239 L CA 0.389 55.245 54.840 0.027 0.000 0.832 1239 L CB 0.550 42.642 42.059 0.055 0.000 1.124 1239 L HN 0.556 nan 8.230 nan 0.000 0.454 1240 Q N 2.113 121.909 119.800 -0.006 0.000 2.413 1240 Q HA 0.361 4.666 4.340 -0.057 0.000 0.276 1240 Q C -1.136 174.860 176.000 -0.006 0.000 1.099 1240 Q CA -0.984 54.812 55.803 -0.012 0.000 0.814 1240 Q CB 2.104 30.835 28.738 -0.010 0.000 1.379 1240 Q HN 0.781 nan 8.270 nan 0.000 0.436 1241 D N -0.025 120.373 120.400 -0.003 0.000 2.414 1241 D HA 0.005 4.611 4.640 -0.057 0.000 0.259 1241 D C 0.332 176.634 176.300 0.003 0.000 1.269 1241 D CA -0.296 53.705 54.000 0.001 0.000 1.028 1241 D CB 0.497 41.298 40.800 0.003 0.000 1.093 1241 D HN 0.299 nan 8.370 nan 0.000 0.545 1242 N N -0.628 118.076 118.700 0.006 0.000 2.550 1242 N HA -0.048 4.658 4.740 -0.057 0.000 0.186 1242 N C 0.165 175.691 175.510 0.027 0.000 1.110 1242 N CA 0.212 53.271 53.050 0.016 0.000 0.912 1242 N CB -0.273 38.224 38.487 0.016 0.000 0.968 1242 N HN 0.359 nan 8.380 nan 0.000 0.448 1243 N N -0.202 118.510 118.700 0.019 0.000 2.270 1243 N HA 0.095 4.801 4.740 -0.057 0.000 0.198 1243 N C 0.967 176.489 175.510 0.020 0.000 1.117 1243 N CA 0.415 53.477 53.050 0.020 0.000 0.845 1243 N CB 0.774 39.269 38.487 0.013 0.000 0.980 1243 N HN 0.229 nan 8.380 nan 0.000 0.486 1244 G N 0.885 109.697 108.800 0.020 0.000 2.159 1244 G HA2 -0.278 3.647 3.960 -0.057 0.000 0.256 1244 G HA3 -0.278 3.647 3.960 -0.057 0.000 0.256 1244 G C -0.199 174.703 174.900 0.003 0.000 0.977 1244 G CA -0.226 44.885 45.100 0.018 0.000 0.652 1244 G HN 0.417 nan 8.290 nan 0.000 0.531 1245 N N 1.281 119.980 118.700 -0.001 0.000 2.529 1245 N HA 0.438 5.144 4.740 -0.057 0.000 0.278 1245 N C -0.728 174.770 175.510 -0.020 0.000 1.146 1245 N CA -0.583 52.462 53.050 -0.010 0.000 0.980 1245 N CB 0.647 39.130 38.487 -0.006 0.000 1.124 1245 N HN 0.095 nan 8.380 nan 0.000 0.458 1246 D N 1.745 122.124 120.400 -0.036 0.000 2.417 1246 D HA 0.029 4.634 4.640 -0.057 0.000 0.250 1246 D C 0.881 177.157 176.300 -0.040 0.000 1.166 1246 D CA -0.029 53.934 54.000 -0.061 0.000 0.881 1246 D CB 0.692 41.431 40.800 -0.102 0.000 1.164 1246 D HN 0.371 nan 8.370 nan 0.000 0.467 1247 I N 0.987 121.539 120.570 -0.029 0.000 3.035 1247 I HA 0.217 4.352 4.170 -0.057 0.000 0.271 1247 I C 1.331 177.455 176.117 0.013 0.000 1.190 1247 I CA 0.688 61.988 61.300 0.000 0.000 1.472 1247 I CB -1.175 36.836 38.000 0.019 0.000 1.116 1247 I HN 0.539 nan 8.210 nan 0.000 0.443 1248 G N 0.417 109.200 108.800 -0.027 0.000 2.340 1248 G HA2 0.007 3.933 3.960 -0.057 0.000 0.527 1248 G HA3 0.007 3.933 3.960 -0.057 0.000 0.527 1248 G C -0.914 174.005 174.900 0.031 0.000 1.381 1248 G CA -1.054 44.030 45.100 -0.026 0.000 1.001 1248 G HN -0.137 nan 8.290 nan 0.000 0.626 1249 F N 0.089 120.176 119.950 0.228 0.000 2.553 1249 F HA 0.417 4.902 4.527 -0.070 0.000 0.356 1249 F C 1.645 177.595 175.800 0.251 0.000 1.142 1249 F CA -0.069 58.050 58.000 0.198 0.000 1.322 1249 F CB 0.522 39.593 39.000 0.119 0.000 1.126 1249 F HN 0.312 nan 8.300 nan 0.000 0.599 1250 I N 2.436 123.268 120.570 0.438 0.000 2.396 1250 I HA 0.405 4.540 4.170 -0.057 0.000 0.289 1250 I C 0.749 177.174 176.117 0.513 0.000 1.056 1250 I CA 0.411 61.953 61.300 0.404 0.000 1.365 1250 I CB 0.228 38.382 38.000 0.257 0.000 1.407 1250 I HN 0.769 nan 8.210 nan 0.000 0.509 1251 G N 5.970 115.084 108.800 0.522 0.000 3.100 1251 G HA2 0.672 4.598 3.960 -0.057 0.000 0.174 1251 G HA3 0.672 4.598 3.960 -0.057 0.000 0.174 1251 G C -1.252 174.033 174.900 0.641 0.000 1.136 1251 G CA -0.355 45.015 45.100 0.449 0.000 0.881 1251 G HN 0.510 nan 8.290 nan 0.000 0.616 1252 F N -1.636 118.574 119.950 0.434 0.000 2.668 1252 F HA 0.874 5.372 4.527 -0.049 0.000 0.309 1252 F C -1.291 174.659 175.800 0.250 0.000 1.117 1252 F CA -1.271 56.923 58.000 0.322 0.000 0.951 1252 F CB 1.893 41.022 39.000 0.216 0.000 1.323 1252 F HN 0.740 nan 8.300 nan 0.000 0.451 1253 H N 0.189 119.401 119.070 0.237 0.000 2.974 1253 H HA 0.399 4.919 4.556 -0.059 0.000 0.366 1253 H C -1.488 173.770 175.328 -0.116 0.000 1.155 1253 H CA -0.532 55.441 56.048 -0.125 0.000 1.186 1253 H CB 1.879 31.444 29.762 -0.328 0.000 1.799 1253 H HN 0.667 nan 8.280 nan 0.000 0.541 1254 Q N 3.946 123.371 119.800 -0.626 0.000 2.296 1254 Q HA 0.156 4.462 4.340 -0.057 0.000 0.263 1254 Q C -0.950 174.716 176.000 -0.556 0.000 1.026 1254 Q CA 0.327 55.888 55.803 -0.404 0.000 0.912 1254 Q CB 0.212 28.731 28.738 -0.364 0.000 1.198 1254 Q HN 0.433 nan 8.270 nan 0.000 0.407 1255 F N 2.196 122.096 119.950 -0.084 0.000 2.443 1255 F HA 0.283 4.777 4.527 -0.056 0.000 0.369 1255 F C 1.192 176.934 175.800 -0.097 0.000 1.090 1255 F CA -0.522 57.434 58.000 -0.073 0.000 1.129 1255 F CB 0.746 39.698 39.000 -0.079 0.000 1.367 1255 F HN 0.404 nan 8.300 nan 0.000 0.465 1256 N N 1.135 119.860 118.700 0.041 0.000 2.373 1256 N HA -0.059 4.647 4.740 -0.057 0.000 0.181 1256 N C 1.080 176.556 175.510 -0.056 0.000 1.082 1256 N CA 0.435 53.447 53.050 -0.064 0.000 0.885 1256 N CB 0.246 38.683 38.487 -0.084 0.000 0.977 1256 N HN 0.418 nan 8.380 nan 0.000 0.462 1257 N N 0.209 118.896 118.700 -0.022 0.000 2.280 1257 N HA 0.244 4.950 4.740 -0.057 0.000 0.192 1257 N C -0.649 174.856 175.510 -0.008 0.000 1.109 1257 N CA 0.083 53.121 53.050 -0.020 0.000 0.855 1257 N CB 0.626 39.104 38.487 -0.015 0.000 0.974 1257 N HN 0.144 nan 8.380 nan 0.000 0.482 1258 I N 0.514 121.086 120.570 0.003 0.000 2.406 1258 I HA 0.377 4.513 4.170 -0.057 0.000 0.290 1258 I C -0.144 176.030 176.117 0.094 0.000 0.999 1258 I CA -1.084 60.227 61.300 0.019 0.000 1.124 1258 I CB 1.983 39.938 38.000 -0.075 0.000 1.289 1258 I HN -0.122 nan 8.210 nan 0.000 0.441 1259 A N 7.151 130.052 122.820 0.136 0.000 2.915 1259 A HA 0.302 4.587 4.320 -0.057 0.000 0.292 1259 A C 0.145 177.921 177.584 0.321 0.000 1.632 1259 A CA -0.394 51.755 52.037 0.187 0.000 1.337 1259 A CB -0.603 18.401 19.000 0.007 0.000 1.111 1259 A HN 0.662 nan 8.150 nan 0.000 0.569 1260 K N 1.547 122.177 120.400 0.384 0.000 2.237 1260 K HA 0.398 4.683 4.320 -0.057 0.000 0.270 1260 K C -0.382 176.509 176.600 0.484 0.000 1.015 1260 K CA -0.286 56.245 56.287 0.406 0.000 0.949 1260 K CB 1.058 33.697 32.500 0.231 0.000 0.976 1260 K HN 0.577 nan 8.250 nan 0.000 0.472 1261 L N 2.932 124.427 121.223 0.453 0.000 2.416 1261 L HA 0.215 4.520 4.340 -0.057 0.000 0.272 1261 L C 0.191 177.294 176.870 0.389 0.000 1.161 1261 L CA -0.401 54.716 54.840 0.461 0.000 0.845 1261 L CB 0.507 42.809 42.059 0.405 0.000 1.119 1261 L HN 0.443 nan 8.230 nan 0.000 0.464 1262 V N 0.047 120.206 119.914 0.408 0.000 3.114 1262 V HA 0.892 4.978 4.120 -0.057 0.000 0.308 1262 V C -0.424 175.868 176.094 0.331 0.000 1.168 1262 V CA -0.894 61.604 62.300 0.330 0.000 1.015 1262 V CB 1.795 33.816 31.823 0.330 0.000 1.050 1262 V HN 0.800 nan 8.190 nan 0.000 0.433 1263 A N 1.780 124.749 122.820 0.248 0.000 2.292 1263 A HA 0.889 5.175 4.320 -0.057 0.000 0.319 1263 A C 0.006 177.724 177.584 0.224 0.000 1.206 1263 A CA -0.098 52.089 52.037 0.250 0.000 0.835 1263 A CB 1.179 20.276 19.000 0.161 0.000 1.164 1263 A HN 1.758 nan 8.150 nan 0.000 0.505 1264 S N 1.575 117.455 115.700 0.300 0.000 2.649 1264 S HA 0.268 4.703 4.470 -0.057 0.000 0.274 1264 S C 0.117 174.858 174.600 0.234 0.000 1.176 1264 S CA -0.741 57.577 58.200 0.196 0.000 0.988 1264 S CB 0.729 63.962 63.200 0.055 0.000 1.071 1264 S HN 0.661 nan 8.310 nan 0.000 0.478 1265 N N 2.463 121.244 118.700 0.134 0.000 2.520 1265 N HA -0.051 4.654 4.740 -0.057 0.000 0.185 1265 N C 1.183 176.778 175.510 0.142 0.000 1.068 1265 N CA 0.550 53.663 53.050 0.105 0.000 0.911 1265 N CB -0.191 38.322 38.487 0.043 0.000 0.961 1265 N HN 0.851 nan 8.380 nan 0.000 0.446 1266 W N 1.167 122.427 121.300 -0.065 0.000 2.338 1266 W HA -0.237 4.431 4.660 0.014 0.000 0.304 1266 W C 1.485 177.985 176.519 -0.032 0.000 1.212 1266 W CA 1.351 58.628 57.345 -0.114 0.000 1.264 1266 W CB -0.456 28.848 29.460 -0.260 0.000 1.142 1266 W HN 0.027 nan 8.180 nan 0.000 0.512 1267 Y N 0.850 121.328 120.300 0.297 0.000 2.145 1267 Y HA -0.267 4.245 4.550 -0.062 0.000 0.286 1267 Y C 2.213 178.197 175.900 0.140 0.000 1.145 1267 Y CA 2.244 60.458 58.100 0.191 0.000 1.148 1267 Y CB -1.438 37.257 38.460 0.391 0.000 0.981 1267 Y HN -0.023 nan 8.280 nan 0.000 0.507 1268 N N -0.127 118.805 118.700 0.387 0.000 2.443 1268 N HA -0.119 4.587 4.740 -0.057 0.000 0.184 1268 N C 1.308 176.872 175.510 0.089 0.000 1.037 1268 N CA 1.006 54.220 53.050 0.274 0.000 0.896 1268 N CB -0.231 38.276 38.487 0.033 0.000 0.959 1268 N HN 0.320 nan 8.380 nan 0.000 0.442 1269 R N -0.339 120.136 120.500 -0.042 0.000 2.334 1269 R HA 0.177 4.483 4.340 -0.057 0.000 0.216 1269 R C -0.025 176.143 176.300 -0.219 0.000 0.905 1269 R CA 0.057 56.078 56.100 -0.132 0.000 1.064 1269 R CB 0.290 30.487 30.300 -0.173 0.000 1.046 1269 R HN 0.187 nan 8.270 nan 0.000 0.508 1270 Q N 0.635 120.277 119.800 -0.263 0.000 2.317 1270 Q HA 0.220 4.526 4.340 -0.057 0.000 0.229 1270 Q C 0.256 176.176 176.000 -0.133 0.000 0.984 1270 Q CA -0.384 55.242 55.803 -0.294 0.000 0.911 1270 Q CB 0.962 29.468 28.738 -0.388 0.000 1.217 1270 Q HN 0.142 nan 8.270 nan 0.000 0.501 1271 I N 2.057 122.558 120.570 -0.115 0.000 2.710 1271 I HA -0.122 4.014 4.170 -0.057 0.000 0.286 1271 I C 0.291 176.380 176.117 -0.047 0.000 1.181 1271 I CA 0.043 61.305 61.300 -0.063 0.000 1.430 1271 I CB 0.222 38.193 38.000 -0.049 0.000 1.367 1271 I HN 0.377 nan 8.210 nan 0.000 0.577 1272 E N 6.373 126.552 120.200 -0.035 0.000 2.392 1272 E HA 0.156 4.472 4.350 -0.057 0.000 0.264 1272 E C 0.147 176.725 176.600 -0.037 0.000 1.024 1272 E CA -0.331 56.047 56.400 -0.036 0.000 0.903 1272 E CB 0.160 29.845 29.700 -0.026 0.000 0.963 1272 E HN 0.366 nan 8.360 nan 0.000 0.432 1273 R N -0.226 120.246 120.500 -0.046 0.000 3.863 1273 R HA -0.204 4.102 4.340 -0.057 0.000 0.313 1273 R C -0.028 176.253 176.300 -0.030 0.000 1.202 1273 R CA 0.945 57.020 56.100 -0.042 0.000 0.852 1273 R CB -2.426 27.853 30.300 -0.034 0.000 1.292 1273 R HN 0.727 nan 8.270 nan 0.000 0.519 1274 S N -1.071 114.615 115.700 -0.023 0.000 2.719 1274 S HA 0.387 4.822 4.470 -0.057 0.000 0.285 1274 S C 1.541 176.151 174.600 0.017 0.000 1.137 1274 S CA -0.190 58.006 58.200 -0.007 0.000 1.012 1274 S CB 1.760 64.957 63.200 -0.007 0.000 1.134 1274 S HN 0.232 nan 8.310 nan 0.000 0.544 1275 S N 0.591 116.314 115.700 0.039 0.000 2.399 1275 S HA -0.109 4.327 4.470 -0.057 0.000 0.231 1275 S C 1.507 176.247 174.600 0.235 0.000 1.022 1275 S CA 0.662 58.912 58.200 0.084 0.000 0.983 1275 S CB -0.666 62.591 63.200 0.096 0.000 0.803 1275 S HN 0.743 nan 8.310 nan 0.000 0.480 1276 R N 1.353 121.966 120.500 0.189 0.000 2.319 1276 R HA 0.109 4.414 4.340 -0.057 0.000 0.204 1276 R C 1.264 177.708 176.300 0.240 0.000 0.954 1276 R CA 1.071 57.326 56.100 0.258 0.000 1.066 1276 R CB -0.238 30.130 30.300 0.112 0.000 0.991 1276 R HN 0.768 nan 8.270 nan 0.000 0.486 1277 T N -3.607 111.030 114.554 0.138 0.000 3.084 1277 T HA 0.224 4.540 4.350 -0.057 0.000 0.270 1277 T C 1.524 176.215 174.700 -0.014 0.000 1.008 1277 T CA -0.302 61.827 62.100 0.047 0.000 0.900 1277 T CB 0.143 68.976 68.868 -0.058 0.000 1.084 1277 T HN 0.039 nan 8.240 nan 0.000 0.538 1278 L N 1.031 122.319 121.223 0.108 0.000 2.093 1278 L HA 0.164 4.470 4.340 -0.057 0.000 0.208 1278 L C 2.947 179.861 176.870 0.075 0.000 1.085 1278 L CA 1.468 56.358 54.840 0.085 0.000 0.755 1278 L CB -0.723 41.389 42.059 0.088 0.000 0.904 1278 L HN 0.515 nan 8.230 nan 0.000 0.435 1279 G N -0.446 108.447 108.800 0.155 0.000 2.470 1279 G HA2 -0.249 3.677 3.960 -0.057 0.000 0.220 1279 G HA3 -0.249 3.677 3.960 -0.057 0.000 0.220 1279 G C 1.252 175.911 174.900 -0.402 0.000 1.121 1279 G CA 0.840 45.876 45.100 -0.107 0.000 0.766 1279 G HN 0.625 nan 8.290 nan 0.000 0.553 1280 C N -0.103 118.847 119.300 -0.583 0.000 2.668 1280 C HA 0.704 5.129 4.460 -0.057 0.000 0.301 1280 C C 0.531 175.324 174.990 -0.328 0.000 1.351 1280 C CA -1.389 57.297 59.018 -0.554 0.000 1.757 1280 C CB -1.105 26.083 27.740 -0.920 0.000 2.179 1280 C HN 0.026 nan 8.230 nan 0.000 0.586 1281 S N 0.482 115.931 115.700 -0.420 0.000 2.454 1281 S HA 0.705 5.141 4.470 -0.057 0.000 0.306 1281 S C -1.197 173.148 174.600 -0.424 0.000 1.100 1281 S CA -0.133 57.907 58.200 -0.266 0.000 1.087 1281 S CB 0.719 63.807 63.200 -0.186 0.000 1.019 1281 S HN 0.701 nan 8.310 nan 0.000 0.480 1282 W N 1.066 122.305 121.300 -0.102 0.000 2.962 1282 W HA 0.549 5.174 4.660 -0.059 0.000 0.341 1282 W C -0.045 176.369 176.519 -0.175 0.000 1.155 1282 W CA -0.691 56.548 57.345 -0.177 0.000 1.165 1282 W CB 1.105 30.395 29.460 -0.282 0.000 1.435 1282 W HN 0.470 nan 8.180 nan 0.000 0.546 1283 E N 0.962 121.172 120.200 0.018 0.000 2.312 1283 E HA 0.506 4.821 4.350 -0.057 0.000 0.267 1283 E C -1.705 174.758 176.600 -0.227 0.000 0.894 1283 E CA -1.187 55.212 56.400 -0.002 0.000 0.773 1283 E CB 2.468 32.242 29.700 0.124 0.000 1.241 1283 E HN 0.148 nan 8.360 nan 0.000 0.432 1284 F N 1.570 121.441 119.950 -0.131 0.000 2.426 1284 F HA 0.428 4.920 4.527 -0.058 0.000 0.348 1284 F C 0.052 175.748 175.800 -0.172 0.000 1.124 1284 F CA -0.633 57.196 58.000 -0.284 0.000 1.008 1284 F CB 0.951 39.473 39.000 -0.797 0.000 1.139 1284 F HN 0.175 nan 8.300 nan 0.000 0.452 1285 I N 6.282 126.938 120.570 0.143 0.000 2.390 1285 I HA 0.320 4.455 4.170 -0.057 0.000 0.283 1285 I C -2.445 173.978 176.117 0.510 0.000 1.016 1285 I CA -2.052 59.318 61.300 0.117 0.000 1.151 1285 I CB 1.357 39.231 38.000 -0.211 0.000 1.293 1285 I HN 0.261 nan 8.210 nan 0.000 0.458 1286 P HA 0.212 nan 4.420 nan 0.000 0.281 1286 P C -0.255 177.376 177.300 0.552 0.000 1.264 1286 P CA -0.409 62.995 63.100 0.505 0.000 0.824 1286 P CB 1.499 33.465 31.700 0.443 0.000 1.092 1287 V N 1.602 121.640 119.914 0.207 0.000 2.599 1287 V HA 0.050 4.136 4.120 -0.057 0.000 0.300 1287 V C 0.549 176.797 176.094 0.257 0.000 1.034 1287 V CA 0.996 63.344 62.300 0.080 0.000 1.115 1287 V CB -0.419 31.301 31.823 -0.172 0.000 0.934 1287 V HN 0.675 nan 8.190 nan 0.000 0.485 1288 D N 2.041 122.635 120.400 0.323 0.000 2.964 1288 D HA 0.337 4.943 4.640 -0.057 0.000 0.234 1288 D C 0.305 176.690 176.300 0.142 0.000 1.223 1288 D CA -0.542 53.500 54.000 0.071 0.000 0.889 1288 D CB 1.831 42.342 40.800 -0.482 0.000 1.609 1288 D HN 0.442 nan 8.370 nan 0.000 0.523 1289 D N 2.084 122.568 120.400 0.139 0.000 2.263 1289 D HA -0.010 4.596 4.640 -0.057 0.000 0.208 1289 D C 1.951 178.410 176.300 0.265 0.000 0.971 1289 D CA 0.781 54.897 54.000 0.192 0.000 0.867 1289 D CB 0.011 40.930 40.800 0.198 0.000 0.929 1289 D HN 0.559 nan 8.370 nan 0.000 0.492 1290 G N -0.842 108.096 108.800 0.230 0.000 2.848 1290 G HA2 -0.158 3.767 3.960 -0.057 0.000 0.208 1290 G HA3 -0.158 3.767 3.960 -0.057 0.000 0.208 1290 G C 1.152 176.182 174.900 0.217 0.000 1.152 1290 G CA -0.193 45.027 45.100 0.200 0.000 0.789 1290 G HN 0.304 nan 8.290 nan 0.000 0.531 1291 W N -0.089 121.214 121.300 0.006 0.000 2.728 1291 W HA 0.211 4.838 4.660 -0.056 0.000 0.270 1291 W C 1.615 178.258 176.519 0.206 0.000 1.150 1291 W CA 0.845 58.223 57.345 0.055 0.000 1.518 1291 W CB 0.467 29.958 29.460 0.051 0.000 1.069 1291 W HN 0.364 nan 8.180 nan 0.000 0.590 1292 G N 1.702 110.590 108.800 0.147 0.000 2.176 1292 G HA2 -0.349 3.577 3.960 -0.057 0.000 0.253 1292 G HA3 -0.349 3.577 3.960 -0.057 0.000 0.253 1292 G C 0.154 174.991 174.900 -0.105 0.000 0.979 1292 G CA 0.429 45.463 45.100 -0.110 0.000 0.641 1292 G HN 0.422 nan 8.290 nan 0.000 0.530 1293 E N 0.679 120.825 120.200 -0.090 0.000 2.415 1293 E HA 0.356 4.672 4.350 -0.057 0.000 0.262 1293 E C 0.181 176.911 176.600 0.217 0.000 1.038 1293 E CA -0.427 55.951 56.400 -0.037 0.000 0.921 1293 E CB 0.334 29.907 29.700 -0.211 0.000 0.950 1293 E HN 0.136 nan 8.360 nan 0.000 0.438 1294 R N 4.591 125.182 120.500 0.152 0.000 2.255 1294 R HA 0.346 4.652 4.340 -0.057 0.000 0.326 1294 R C -2.288 174.150 176.300 0.230 0.000 0.986 1294 R CA -2.430 53.783 56.100 0.188 0.000 0.847 1294 R CB 0.645 31.000 30.300 0.091 0.000 1.111 1294 R HN 0.506 nan 8.270 nan 0.000 0.452 1295 P HA 0.056 nan 4.420 nan 0.000 0.267 1295 P C 0.805 178.183 177.300 0.130 0.000 1.200 1295 P CA -0.139 63.103 63.100 0.237 0.000 0.772 1295 P CB 0.688 32.510 31.700 0.203 0.000 0.855 1296 L N 0.219 121.497 121.223 0.091 0.000 2.201 1296 L HA -0.092 4.213 4.340 -0.057 0.000 0.212 1296 L C 1.359 178.268 176.870 0.064 0.000 1.105 1296 L CA 1.283 56.158 54.840 0.059 0.000 0.775 1296 L CB -0.491 41.587 42.059 0.032 0.000 0.913 1296 L HN 0.578 nan 8.230 nan 0.000 0.440 1297 Q N 0.000 119.849 119.800 0.082 0.000 2.315 1297 Q HA 0.000 4.306 4.340 -0.057 0.000 0.214 1297 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 1297 Q CB 0.000 28.778 28.738 0.066 0.000 1.108 1297 Q HN 0.000 nan 8.270 nan 0.000 0.481