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 1yvq_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 L N 3.670 124.906 121.223 0.022 0.000 2.380 2 L HA 0.579 4.919 4.340 -0.001 0.000 0.273 2 L C 1.033 177.913 176.870 0.016 0.000 1.138 2 L CA 0.129 54.988 54.840 0.032 0.000 0.832 2 L CB 1.522 43.617 42.059 0.059 0.000 1.124 2 L HN 0.901 nan 8.230 nan 0.000 0.454 3 S N 2.271 117.978 115.700 0.011 0.000 2.645 3 S HA 0.362 4.831 4.470 -0.001 0.000 0.266 3 S C -1.964 172.637 174.600 0.002 0.000 1.258 3 S CA -1.181 57.020 58.200 0.003 0.000 0.990 3 S CB 1.299 64.498 63.200 -0.001 0.000 0.967 3 S HN 0.376 nan 8.310 nan 0.000 0.556 4 P HA 0.017 nan 4.420 nan 0.000 0.217 4 P C 1.531 178.827 177.300 -0.007 0.000 1.150 4 P CA 1.821 64.919 63.100 -0.004 0.000 0.832 4 P CB -0.234 31.463 31.700 -0.005 0.000 0.787 5 A N -0.232 122.584 122.820 -0.007 0.000 1.930 5 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 5 A C 1.983 179.561 177.584 -0.010 0.000 1.175 5 A CA 1.831 53.863 52.037 -0.009 0.000 0.627 5 A CB -1.314 17.680 19.000 -0.009 0.000 0.815 5 A HN 0.092 nan 8.150 nan 0.000 0.443 6 D N -0.017 120.380 120.400 -0.006 0.000 2.117 6 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 6 D C 1.904 178.191 176.300 -0.021 0.000 0.987 6 D CA 1.427 55.426 54.000 -0.002 0.000 0.829 6 D CB -0.223 40.588 40.800 0.018 0.000 0.961 6 D HN 0.504 nan 8.370 nan 0.000 0.460 7 K N 0.027 120.414 120.400 -0.021 0.000 2.057 7 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 7 K C 2.213 178.783 176.600 -0.051 0.000 1.049 7 K CA 1.177 57.437 56.287 -0.044 0.000 0.931 7 K CB -0.153 32.333 32.500 -0.023 0.000 0.714 7 K HN 0.020 nan 8.250 nan 0.000 0.440 8 T N 1.068 115.604 114.554 -0.030 0.000 2.746 8 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 8 T C 1.501 176.188 174.700 -0.022 0.000 1.039 8 T CA 1.475 63.561 62.100 -0.023 0.000 1.142 8 T CB -0.332 68.528 68.868 -0.014 0.000 0.866 8 T HN 0.326 nan 8.240 nan 0.000 0.444 9 N N 0.354 119.041 118.700 -0.022 0.000 2.084 9 N HA -0.082 4.658 4.740 -0.001 0.000 0.190 9 N C 1.883 177.383 175.510 -0.017 0.000 1.030 9 N CA 0.960 54.002 53.050 -0.013 0.000 0.849 9 N CB -0.182 38.299 38.487 -0.011 0.000 1.012 9 N HN 0.102 nan 8.380 nan 0.000 0.423 10 V N 1.670 121.543 119.914 -0.068 0.000 2.343 10 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 10 V C 2.007 178.051 176.094 -0.083 0.000 1.051 10 V CA 1.628 63.842 62.300 -0.144 0.000 1.036 10 V CB -0.402 31.160 31.823 -0.435 0.000 0.654 10 V HN 0.276 nan 8.190 nan 0.000 0.451 11 K N 0.259 120.611 120.400 -0.080 0.000 2.057 11 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 11 K C 2.313 178.932 176.600 0.032 0.000 1.049 11 K CA 1.525 57.802 56.287 -0.017 0.000 0.931 11 K CB -0.433 32.050 32.500 -0.028 0.000 0.714 11 K HN 0.480 nan 8.250 nan 0.000 0.440 12 A N 1.493 124.324 122.820 0.020 0.000 1.855 12 A HA -0.100 4.219 4.320 -0.001 0.000 0.215 12 A C 2.387 179.999 177.584 0.047 0.000 1.191 12 A CA 1.859 53.912 52.037 0.027 0.000 0.613 12 A CB -0.778 18.233 19.000 0.018 0.000 0.829 12 A HN 0.328 nan 8.150 nan 0.000 0.442 13 A N -1.638 121.226 122.820 0.073 0.000 1.873 13 A HA -0.167 4.153 4.320 -0.001 0.000 0.215 13 A C 2.153 179.814 177.584 0.128 0.000 1.186 13 A CA 1.334 53.436 52.037 0.109 0.000 0.616 13 A CB -0.916 18.176 19.000 0.152 0.000 0.823 13 A HN 0.841 nan 8.150 nan 0.000 0.442 14 W N 1.016 122.317 121.300 0.002 0.000 2.465 14 W HA -0.073 4.586 4.660 -0.001 0.000 0.268 14 W C 1.871 178.401 176.519 0.019 0.000 1.242 14 W CA 1.139 58.495 57.345 0.019 0.000 1.248 14 W CB -0.243 29.195 29.460 -0.036 0.000 1.118 14 W HN 0.381 nan 8.180 nan 0.000 0.587 15 G N 0.976 109.787 108.800 0.018 0.000 2.470 15 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.220 15 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.220 15 G C 1.511 176.340 174.900 -0.118 0.000 1.121 15 G CA 0.524 45.600 45.100 -0.040 0.000 0.766 15 G HN 0.032 nan 8.290 nan 0.000 0.553 16 K N 0.452 120.782 120.400 -0.116 0.000 2.365 16 K HA 0.098 4.417 4.320 -0.001 0.000 0.199 16 K C 2.489 178.985 176.600 -0.173 0.000 1.045 16 K CA 0.158 56.388 56.287 -0.096 0.000 0.962 16 K CB -0.444 32.037 32.500 -0.033 0.000 0.759 16 K HN 0.293 nan 8.250 nan 0.000 0.469 17 V N 0.853 120.538 119.914 -0.383 0.000 2.287 17 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 17 V C 1.941 177.808 176.094 -0.378 0.000 1.053 17 V CA 1.920 63.894 62.300 -0.544 0.000 1.027 17 V CB -1.261 29.938 31.823 -1.040 0.000 0.646 17 V HN 0.543 nan 8.190 nan 0.000 0.447 18 G N 0.342 108.956 108.800 -0.310 0.000 2.698 18 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.337 18 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.337 18 G C 1.202 175.954 174.900 -0.247 0.000 1.286 18 G CA 1.163 46.138 45.100 -0.208 0.000 1.000 18 G HN 1.218 nan 8.290 nan 0.000 0.547 19 A N -0.893 121.750 122.820 -0.297 0.000 2.216 19 A HA 0.136 4.455 4.320 -0.001 0.000 0.214 19 A C 1.696 178.975 177.584 -0.508 0.000 1.160 19 A CA 1.819 53.637 52.037 -0.364 0.000 0.725 19 A CB -0.475 18.303 19.000 -0.370 0.000 0.784 19 A HN 0.710 nan 8.150 nan 0.000 0.472 20 H N -0.812 117.995 119.070 -0.438 0.000 2.533 20 H HA 0.288 4.843 4.556 -0.001 0.000 0.271 20 H C 2.197 177.160 175.328 -0.609 0.000 1.000 20 H CA 0.518 56.173 56.048 -0.656 0.000 1.149 20 H CB -0.149 28.824 29.762 -1.315 0.000 1.375 20 H HN 0.558 nan 8.280 nan 0.000 0.582 21 A N 1.284 123.917 122.820 -0.312 0.000 1.881 21 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 21 A C 2.777 180.339 177.584 -0.038 0.000 1.215 21 A CA 2.063 54.014 52.037 -0.144 0.000 0.648 21 A CB -1.286 17.690 19.000 -0.040 0.000 0.832 21 A HN 0.475 nan 8.150 nan 0.000 0.455 22 G N -0.911 107.865 108.800 -0.039 0.000 2.446 22 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 22 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 22 G C 1.510 176.431 174.900 0.036 0.000 1.168 22 G CA 1.263 46.369 45.100 0.011 0.000 0.771 22 G HN 0.733 nan 8.290 nan 0.000 0.551 23 E N -0.690 119.517 120.200 0.011 0.000 2.038 23 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 23 E C 2.241 178.950 176.600 0.181 0.000 1.000 23 E CA 1.082 57.531 56.400 0.080 0.000 0.803 23 E CB -0.253 29.500 29.700 0.088 0.000 0.750 23 E HN 0.468 nan 8.360 nan 0.000 0.448 24 Y N 0.142 120.382 120.300 -0.100 0.000 2.200 24 Y HA 0.011 4.561 4.550 -0.001 0.000 0.290 24 Y C 2.507 178.402 175.900 -0.007 0.000 1.137 24 Y CA 1.058 59.081 58.100 -0.129 0.000 1.163 24 Y CB -1.198 37.148 38.460 -0.191 0.000 0.988 24 Y HN 0.194 nan 8.280 nan 0.000 0.518 25 G N -0.454 108.469 108.800 0.204 0.000 2.418 25 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.217 25 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.217 25 G C 1.967 176.932 174.900 0.108 0.000 1.158 25 G CA 1.159 46.356 45.100 0.162 0.000 0.771 25 G HN 0.450 nan 8.290 nan 0.000 0.545 26 A N 0.676 123.558 122.820 0.104 0.000 1.902 26 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 26 A C 2.157 179.783 177.584 0.070 0.000 1.181 26 A CA 2.040 54.132 52.037 0.092 0.000 0.623 26 A CB -0.466 18.584 19.000 0.083 0.000 0.818 26 A HN 0.491 nan 8.150 nan 0.000 0.443 27 E N -0.138 120.106 120.200 0.074 0.000 2.077 27 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 27 E C 2.124 178.734 176.600 0.017 0.000 0.989 27 E CA 1.006 57.441 56.400 0.058 0.000 0.800 27 E CB -0.260 29.485 29.700 0.075 0.000 0.746 27 E HN 0.526 nan 8.360 nan 0.000 0.452 28 A N 1.025 123.852 122.820 0.013 0.000 1.902 28 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 28 A C 2.195 179.719 177.584 -0.101 0.000 1.181 28 A CA 1.119 53.140 52.037 -0.027 0.000 0.623 28 A CB -0.610 18.398 19.000 0.012 0.000 0.818 28 A HN 0.309 nan 8.150 nan 0.000 0.443 29 L N -0.999 120.147 121.223 -0.129 0.000 2.056 29 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 29 L C 2.669 179.324 176.870 -0.357 0.000 1.078 29 L CA 1.792 56.411 54.840 -0.369 0.000 0.749 29 L CB -0.474 41.439 42.059 -0.242 0.000 0.901 29 L HN 0.597 nan 8.230 nan 0.000 0.433 30 E N 0.396 120.573 120.200 -0.037 0.000 2.110 30 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 30 E C 2.338 178.962 176.600 0.040 0.000 0.988 30 E CA 1.022 57.485 56.400 0.104 0.000 0.804 30 E CB 0.128 29.908 29.700 0.133 0.000 0.745 30 E HN 0.348 nan 8.360 nan 0.000 0.458 31 R N 0.004 120.491 120.500 -0.022 0.000 2.081 31 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 31 R C 2.558 178.832 176.300 -0.043 0.000 1.131 31 R CA 1.750 57.828 56.100 -0.037 0.000 0.960 31 R CB -0.339 29.931 30.300 -0.050 0.000 0.856 31 R HN 0.339 nan 8.270 nan 0.000 0.436 32 M N 0.023 119.581 119.600 -0.070 0.000 2.086 32 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 32 M C 1.345 177.679 176.300 0.056 0.000 1.067 32 M CA 1.768 57.081 55.300 0.022 0.000 1.116 32 M CB -0.014 32.476 32.600 -0.184 0.000 1.348 32 M HN 0.015 nan 8.290 nan 0.000 0.407 33 F N 0.655 120.629 119.950 0.040 0.000 2.171 33 F HA -0.132 4.394 4.527 -0.001 0.000 0.300 33 F C 2.063 177.864 175.800 0.001 0.000 1.090 33 F CA 1.192 59.204 58.000 0.020 0.000 1.293 33 F CB -0.963 38.020 39.000 -0.029 0.000 1.013 33 F HN 0.149 nan 8.300 nan 0.000 0.486 34 L N -1.425 119.886 121.223 0.146 0.000 2.068 34 L HA -0.133 4.206 4.340 -0.001 0.000 0.204 34 L C 2.423 179.236 176.870 -0.095 0.000 1.076 34 L CA 1.093 55.952 54.840 0.031 0.000 0.753 34 L CB -0.753 41.310 42.059 0.007 0.000 0.910 34 L HN -0.017 nan 8.230 nan 0.000 0.439 35 S N -0.597 114.949 115.700 -0.256 0.000 2.406 35 S HA -0.005 4.465 4.470 -0.001 0.000 0.228 35 S C 0.277 174.367 174.600 -0.850 0.000 1.020 35 S CA 0.967 58.765 58.200 -0.669 0.000 0.965 35 S CB -0.009 62.537 63.200 -1.089 0.000 0.798 35 S HN 0.200 nan 8.310 nan 0.000 0.488 36 F N 0.298 120.296 119.950 0.079 0.000 2.622 36 F HA 0.403 4.929 4.527 -0.001 0.000 0.338 36 F C -2.347 173.528 175.800 0.125 0.000 1.334 36 F CA -2.615 55.437 58.000 0.086 0.000 1.179 36 F CB 0.779 39.823 39.000 0.073 0.000 1.471 36 F HN -0.074 nan 8.300 nan 0.000 0.576 37 P HA -0.218 nan 4.420 nan 0.000 0.217 37 P C 1.834 179.251 177.300 0.195 0.000 1.148 37 P CA 2.070 65.276 63.100 0.177 0.000 0.834 37 P CB -0.047 31.713 31.700 0.100 0.000 0.783 38 T N -3.923 110.751 114.554 0.200 0.000 2.881 38 T HA -0.177 4.172 4.350 -0.001 0.000 0.270 38 T C 1.687 176.536 174.700 0.248 0.000 1.068 38 T CA 1.904 64.109 62.100 0.174 0.000 1.131 38 T CB -1.822 67.137 68.868 0.152 0.000 0.871 38 T HN 0.250 nan 8.240 nan 0.000 0.479 39 T N 0.212 114.973 114.554 0.345 0.000 2.962 39 T HA 0.012 4.362 4.350 -0.001 0.000 0.270 39 T C 1.800 176.861 174.700 0.603 0.000 1.088 39 T CA 0.769 63.159 62.100 0.484 0.000 1.127 39 T CB -0.484 68.626 68.868 0.404 0.000 0.883 39 T HN 0.464 nan 8.240 nan 0.000 0.493 40 K N 1.345 121.990 120.400 0.409 0.000 2.280 40 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 40 K C 2.582 179.275 176.600 0.156 0.000 1.047 40 K CA 1.620 58.004 56.287 0.162 0.000 0.942 40 K CB -0.512 31.953 32.500 -0.057 0.000 0.739 40 K HN 0.698 nan 8.250 nan 0.000 0.457 41 T N -1.956 112.666 114.554 0.112 0.000 3.051 41 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 41 T C 1.461 176.055 174.700 -0.177 0.000 1.127 41 T CA 0.823 62.884 62.100 -0.065 0.000 1.107 41 T CB -0.296 68.483 68.868 -0.148 0.000 0.898 41 T HN 0.185 nan 8.240 nan 0.000 0.517 42 Y N 0.200 120.499 120.300 -0.002 0.000 2.546 42 Y HA 0.383 4.932 4.550 -0.001 0.000 0.287 42 Y C 0.324 175.875 175.900 -0.582 0.000 1.158 42 Y CA -0.531 57.406 58.100 -0.272 0.000 1.307 42 Y CB 0.110 38.355 38.460 -0.359 0.000 1.036 42 Y HN 0.251 nan 8.280 nan 0.000 0.532 43 F N 1.115 120.983 119.950 -0.137 0.000 2.597 43 F HA 0.333 4.859 4.527 -0.001 0.000 0.336 43 F C -2.443 173.241 175.800 -0.193 0.000 1.432 43 F CA -2.904 54.876 58.000 -0.367 0.000 1.120 43 F CB 0.194 38.783 39.000 -0.685 0.000 1.253 43 F HN -0.177 nan 8.300 nan 0.000 0.546 44 P HA 0.029 nan 4.420 nan 0.000 0.271 44 P C 0.067 177.321 177.300 -0.077 0.000 1.216 44 P CA 0.561 63.547 63.100 -0.190 0.000 0.776 44 P CB 0.680 32.185 31.700 -0.326 0.000 0.881 45 H N -1.652 117.489 119.070 0.118 0.000 3.631 45 H HA -0.173 4.383 4.556 -0.001 0.000 0.202 45 H C 0.063 175.500 175.328 0.182 0.000 1.029 45 H CA 0.544 56.663 56.048 0.119 0.000 1.208 45 H CB -2.405 27.412 29.762 0.092 0.000 1.124 45 H HN 0.356 nan 8.280 nan 0.000 0.329 46 F N 2.215 122.207 119.950 0.071 0.000 2.418 46 F HA 0.216 4.743 4.527 -0.001 0.000 0.341 46 F C 1.164 176.956 175.800 -0.013 0.000 1.120 46 F CA -0.585 57.441 58.000 0.043 0.000 1.232 46 F CB 0.629 39.644 39.000 0.026 0.000 1.175 46 F HN -0.065 nan 8.300 nan 0.000 0.569 47 D N 4.123 124.550 120.400 0.045 0.000 2.352 47 D HA 0.122 4.761 4.640 -0.001 0.000 0.245 47 D C -0.001 176.322 176.300 0.038 0.000 1.224 47 D CA 0.230 54.242 54.000 0.021 0.000 0.879 47 D CB 0.148 40.935 40.800 -0.021 0.000 1.057 47 D HN 0.488 nan 8.370 nan 0.000 0.491 48 L N 3.022 124.240 121.223 -0.008 0.000 2.928 48 L HA 0.130 4.469 4.340 -0.001 0.000 0.246 48 L C 0.922 177.779 176.870 -0.022 0.000 1.239 48 L CA -0.430 54.360 54.840 -0.083 0.000 1.035 48 L CB -0.245 41.611 42.059 -0.339 0.000 1.360 48 L HN 0.291 nan 8.230 nan 0.000 0.529 49 S N -2.220 113.490 115.700 0.017 0.000 2.600 49 S HA 0.086 4.555 4.470 -0.001 0.000 0.265 49 S C 0.066 174.718 174.600 0.087 0.000 1.325 49 S CA -0.485 57.746 58.200 0.052 0.000 1.002 49 S CB 0.715 63.943 63.200 0.046 0.000 0.921 49 S HN 0.339 nan 8.310 nan 0.000 0.554 50 H N 0.391 119.477 119.070 0.028 0.000 3.034 50 H HA 0.371 4.926 4.556 -0.001 0.000 0.324 50 H C 1.625 176.975 175.328 0.037 0.000 1.015 50 H CA 1.473 57.542 56.048 0.036 0.000 1.429 50 H CB -0.331 29.447 29.762 0.026 0.000 1.429 50 H HN 1.191 nan 8.280 nan 0.000 0.585 51 G N 3.263 111.777 108.800 -0.477 0.000 2.168 51 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.263 51 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.263 51 G C 0.524 175.360 174.900 -0.107 0.000 0.977 51 G CA 0.590 45.499 45.100 -0.318 0.000 0.659 51 G HN 0.964 nan 8.290 nan 0.000 0.533 52 S N 0.094 115.766 115.700 -0.047 0.000 2.593 52 S HA 0.431 4.900 4.470 -0.001 0.000 0.300 52 S C 1.878 176.480 174.600 0.004 0.000 1.267 52 S CA 0.737 58.934 58.200 -0.005 0.000 1.065 52 S CB 0.869 64.084 63.200 0.025 0.000 0.807 52 S HN 1.709 nan 8.310 nan 0.000 0.499 53 A N 4.090 126.909 122.820 -0.001 0.000 1.968 53 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 53 A C 2.152 179.748 177.584 0.020 0.000 1.169 53 A CA 1.490 53.530 52.037 0.005 0.000 0.638 53 A CB -0.738 18.259 19.000 -0.005 0.000 0.812 53 A HN 0.974 nan 8.150 nan 0.000 0.446 54 Q N -0.252 119.550 119.800 0.002 0.000 2.079 54 Q HA -0.118 4.222 4.340 -0.001 0.000 0.200 54 Q C 1.859 177.936 176.000 0.129 0.000 0.974 54 Q CA 1.879 57.677 55.803 -0.009 0.000 0.840 54 Q CB -0.169 28.473 28.738 -0.160 0.000 0.898 54 Q HN 0.391 nan 8.270 nan 0.000 0.430 55 V N 1.164 121.172 119.914 0.155 0.000 2.427 55 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 55 V C 2.327 178.538 176.094 0.196 0.000 1.051 55 V CA 1.989 64.431 62.300 0.238 0.000 1.048 55 V CB -0.549 31.392 31.823 0.197 0.000 0.666 55 V HN 0.366 nan 8.190 nan 0.000 0.456 56 K N 0.304 120.774 120.400 0.117 0.000 2.057 56 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 56 K C 2.125 178.786 176.600 0.100 0.000 1.049 56 K CA 1.605 57.945 56.287 0.088 0.000 0.931 56 K CB -0.498 32.028 32.500 0.044 0.000 0.714 56 K HN 0.504 nan 8.250 nan 0.000 0.440 57 G N -0.729 108.138 108.800 0.111 0.000 2.421 57 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 57 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 57 G C 1.264 176.257 174.900 0.155 0.000 1.143 57 G CA 0.903 46.068 45.100 0.108 0.000 0.784 57 G HN 0.396 nan 8.290 nan 0.000 0.541 58 H N 0.538 119.708 119.070 0.167 0.000 2.395 58 H HA 0.061 4.616 4.556 -0.001 0.000 0.299 58 H C 2.694 178.127 175.328 0.176 0.000 1.070 58 H CA 1.592 57.778 56.048 0.230 0.000 1.356 58 H CB -0.337 29.642 29.762 0.362 0.000 1.401 58 H HN 0.231 nan 8.280 nan 0.000 0.524 59 G N 0.263 109.156 108.800 0.156 0.000 2.422 59 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.218 59 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.218 59 G C 1.697 176.637 174.900 0.067 0.000 1.146 59 G CA 0.834 45.996 45.100 0.102 0.000 0.769 59 G HN 0.410 nan 8.290 nan 0.000 0.547 60 K N 0.531 120.965 120.400 0.057 0.000 2.057 60 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 60 K C 2.479 179.102 176.600 0.039 0.000 1.049 60 K CA 1.309 57.626 56.287 0.049 0.000 0.931 60 K CB -0.135 32.387 32.500 0.037 0.000 0.714 60 K HN 0.231 nan 8.250 nan 0.000 0.440 61 K N 0.088 120.478 120.400 -0.016 0.000 2.057 61 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 61 K C 2.007 178.595 176.600 -0.019 0.000 1.049 61 K CA 1.486 57.753 56.287 -0.034 0.000 0.931 61 K CB -0.078 32.358 32.500 -0.106 0.000 0.714 61 K HN -0.024 nan 8.250 nan 0.000 0.440 62 V N 1.510 121.389 119.914 -0.059 0.000 2.295 62 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 62 V C 2.390 178.541 176.094 0.094 0.000 1.049 62 V CA 2.110 64.418 62.300 0.013 0.000 1.024 62 V CB -0.763 31.074 31.823 0.023 0.000 0.648 62 V HN 0.375 nan 8.190 nan 0.000 0.447 63 A N -0.132 122.792 122.820 0.174 0.000 1.902 63 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 63 A C 1.975 179.773 177.584 0.356 0.000 1.181 63 A CA 2.001 54.263 52.037 0.375 0.000 0.623 63 A CB -0.622 18.599 19.000 0.368 0.000 0.818 63 A HN 0.534 nan 8.150 nan 0.000 0.443 64 D N 0.072 120.597 120.400 0.208 0.000 2.144 64 D HA -0.021 4.618 4.640 -0.001 0.000 0.199 64 D C 2.193 178.581 176.300 0.147 0.000 0.984 64 D CA 1.393 55.499 54.000 0.177 0.000 0.834 64 D CB -0.394 40.472 40.800 0.110 0.000 0.955 64 D HN 0.421 nan 8.370 nan 0.000 0.465 65 A N 0.513 123.393 122.820 0.101 0.000 1.933 65 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 65 A C 2.328 179.933 177.584 0.035 0.000 1.175 65 A CA 0.880 52.956 52.037 0.065 0.000 0.628 65 A CB -0.697 18.330 19.000 0.045 0.000 0.814 65 A HN 0.221 nan 8.150 nan 0.000 0.444 66 L N -0.975 120.237 121.223 -0.019 0.000 2.093 66 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 66 L C 2.725 179.513 176.870 -0.138 0.000 1.085 66 L CA 1.580 56.305 54.840 -0.193 0.000 0.755 66 L CB -0.831 40.851 42.059 -0.629 0.000 0.904 66 L HN 0.316 nan 8.230 nan 0.000 0.435 67 T N -0.463 114.157 114.554 0.111 0.000 2.746 67 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 67 T C 1.722 176.528 174.700 0.177 0.000 1.039 67 T CA 1.715 63.976 62.100 0.268 0.000 1.142 67 T CB -0.303 68.796 68.868 0.385 0.000 0.866 67 T HN 0.304 nan 8.240 nan 0.000 0.444 68 N N 1.722 120.526 118.700 0.174 0.000 2.084 68 N HA -0.062 4.677 4.740 -0.001 0.000 0.190 68 N C 1.966 177.652 175.510 0.293 0.000 1.030 68 N CA 1.788 54.979 53.050 0.235 0.000 0.849 68 N CB -0.612 37.971 38.487 0.160 0.000 1.012 68 N HN 0.341 nan 8.380 nan 0.000 0.423 69 A N 0.183 123.115 122.820 0.187 0.000 1.908 69 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 69 A C 2.506 180.261 177.584 0.285 0.000 1.181 69 A CA 1.887 54.054 52.037 0.217 0.000 0.627 69 A CB -0.997 18.080 19.000 0.128 0.000 0.818 69 A HN 0.200 nan 8.150 nan 0.000 0.445 70 V N -0.352 119.676 119.914 0.189 0.000 2.343 70 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 70 V C 2.869 178.970 176.094 0.011 0.000 1.051 70 V CA 1.810 64.118 62.300 0.014 0.000 1.036 70 V CB -1.055 30.712 31.823 -0.092 0.000 0.654 70 V HN 0.606 nan 8.190 nan 0.000 0.451 71 A N -1.201 121.625 122.820 0.010 0.000 2.239 71 A HA -0.090 4.229 4.320 -0.001 0.000 0.209 71 A C 1.149 178.447 177.584 -0.477 0.000 1.171 71 A CA 1.028 52.950 52.037 -0.193 0.000 0.768 71 A CB -0.579 18.292 19.000 -0.215 0.000 0.790 71 A HN 0.784 nan 8.150 nan 0.000 0.478 72 H N -2.795 116.306 119.070 0.051 0.000 2.907 72 H HA 0.216 4.771 4.556 -0.001 0.000 0.233 72 H C 0.924 176.282 175.328 0.050 0.000 1.285 72 H CA -0.050 56.024 56.048 0.043 0.000 0.981 72 H CB 0.231 30.017 29.762 0.041 0.000 2.255 72 H HN 0.081 nan 8.280 nan 0.000 0.601 73 V N 0.223 120.208 119.914 0.119 0.000 2.568 73 V HA -0.196 3.924 4.120 -0.001 0.000 0.253 73 V C 1.037 177.184 176.094 0.089 0.000 1.072 73 V CA 2.087 64.464 62.300 0.129 0.000 1.084 73 V CB 0.055 31.932 31.823 0.090 0.000 0.676 73 V HN 0.530 nan 8.190 nan 0.000 0.469 74 D N -0.399 120.038 120.400 0.062 0.000 2.325 74 D HA 0.113 4.753 4.640 -0.001 0.000 0.225 74 D C 0.225 176.547 176.300 0.036 0.000 1.096 74 D CA 0.465 54.489 54.000 0.039 0.000 0.844 74 D CB 0.427 41.242 40.800 0.025 0.000 0.925 74 D HN 0.543 nan 8.370 nan 0.000 0.513 75 D N -0.176 120.257 120.400 0.055 0.000 3.671 75 D HA 0.076 4.715 4.640 -0.001 0.000 0.291 75 D C 1.260 177.582 176.300 0.037 0.000 1.373 75 D CA -0.078 53.944 54.000 0.037 0.000 0.753 75 D CB -0.101 40.734 40.800 0.059 0.000 1.338 75 D HN -0.176 nan 8.370 nan 0.000 0.690 76 M N -0.164 119.445 119.600 0.014 0.000 2.132 76 M HA 0.027 4.506 4.480 -0.001 0.000 0.263 76 M C -0.835 175.438 176.300 -0.044 0.000 1.065 76 M CA 1.461 56.762 55.300 0.002 0.000 1.122 76 M CB -1.113 31.477 32.600 -0.017 0.000 1.365 76 M HN 0.101 nan 8.290 nan 0.000 0.411 77 P HA -0.137 nan 4.420 nan 0.000 0.216 77 P C 0.912 178.240 177.300 0.046 0.000 1.153 77 P CA 1.328 64.306 63.100 -0.204 0.000 0.858 77 P CB -0.162 31.202 31.700 -0.561 0.000 0.789 78 N N -1.157 117.553 118.700 0.016 0.000 2.309 78 N HA -0.063 4.676 4.740 -0.001 0.000 0.182 78 N C 1.549 177.053 175.510 -0.011 0.000 1.018 78 N CA 1.261 54.338 53.050 0.045 0.000 0.876 78 N CB -0.724 37.778 38.487 0.025 0.000 0.972 78 N HN 0.047 nan 8.380 nan 0.000 0.434 79 A N -0.291 122.486 122.820 -0.071 0.000 2.072 79 A HA 0.142 4.462 4.320 -0.001 0.000 0.216 79 A C 1.592 179.119 177.584 -0.095 0.000 1.156 79 A CA 0.543 52.452 52.037 -0.214 0.000 0.701 79 A CB -0.034 18.729 19.000 -0.395 0.000 0.816 79 A HN 0.227 nan 8.150 nan 0.000 0.458 80 L N 0.334 121.559 121.223 0.003 0.000 2.910 80 L HA 0.073 4.412 4.340 -0.001 0.000 0.252 80 L C 2.089 179.028 176.870 0.114 0.000 1.195 80 L CA 0.584 55.453 54.840 0.048 0.000 1.003 80 L CB 0.140 42.222 42.059 0.038 0.000 1.328 80 L HN 0.450 nan 8.230 nan 0.000 0.540 81 S N 0.621 116.395 115.700 0.123 0.000 2.400 81 S HA -0.223 4.246 4.470 -0.001 0.000 0.232 81 S C 2.097 176.691 174.600 -0.011 0.000 1.025 81 S CA 1.120 59.362 58.200 0.071 0.000 0.993 81 S CB -0.177 63.048 63.200 0.042 0.000 0.808 81 S HN 0.405 nan 8.310 nan 0.000 0.478 82 A N 1.498 124.324 122.820 0.010 0.000 2.014 82 A HA 0.297 4.616 4.320 -0.001 0.000 0.218 82 A C 2.244 179.866 177.584 0.063 0.000 1.163 82 A CA 0.941 52.982 52.037 0.008 0.000 0.652 82 A CB -0.627 18.380 19.000 0.011 0.000 0.808 82 A HN 0.555 nan 8.150 nan 0.000 0.449 83 L N -0.882 120.407 121.223 0.110 0.000 2.240 83 L HA -0.063 4.277 4.340 -0.001 0.000 0.211 83 L C 2.800 179.841 176.870 0.284 0.000 1.106 83 L CA 1.186 56.163 54.840 0.228 0.000 0.793 83 L CB -0.263 41.907 42.059 0.185 0.000 0.927 83 L HN 0.512 nan 8.230 nan 0.000 0.446 84 S N -0.155 115.637 115.700 0.152 0.000 2.371 84 S HA -0.168 4.301 4.470 -0.001 0.000 0.224 84 S C 1.586 176.295 174.600 0.182 0.000 1.029 84 S CA 1.200 59.479 58.200 0.132 0.000 0.978 84 S CB -0.095 63.120 63.200 0.025 0.000 0.833 84 S HN 0.361 nan 8.310 nan 0.000 0.466 85 D N 1.310 121.757 120.400 0.079 0.000 2.116 85 D HA -0.108 4.532 4.640 -0.001 0.000 0.193 85 D C 1.903 178.262 176.300 0.099 0.000 0.998 85 D CA 1.157 55.171 54.000 0.024 0.000 0.836 85 D CB -0.599 40.115 40.800 -0.143 0.000 0.951 85 D HN 0.377 nan 8.370 nan 0.000 0.449 86 L N 0.257 121.522 121.223 0.070 0.000 2.005 86 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 86 L C 2.002 178.837 176.870 -0.058 0.000 1.072 86 L CA 1.961 56.790 54.840 -0.018 0.000 0.744 86 L CB -0.572 41.428 42.059 -0.098 0.000 0.895 86 L HN 0.046 nan 8.230 nan 0.000 0.433 87 H N -1.211 117.917 119.070 0.098 0.000 2.448 87 H HA 0.243 4.798 4.556 -0.001 0.000 0.292 87 H C 1.933 177.301 175.328 0.067 0.000 1.035 87 H CA 1.069 57.184 56.048 0.111 0.000 1.349 87 H CB -0.145 29.747 29.762 0.216 0.000 1.425 87 H HN 0.472 nan 8.280 nan 0.000 0.539 88 A N 0.038 122.944 122.820 0.143 0.000 1.881 88 A HA -0.018 4.301 4.320 -0.001 0.000 0.210 88 A C 1.625 179.167 177.584 -0.070 0.000 1.239 88 A CA 0.808 52.839 52.037 -0.010 0.000 0.629 88 A CB -0.418 18.512 19.000 -0.116 0.000 0.906 88 A HN 0.366 nan 8.150 nan 0.000 0.460 89 H N -0.516 118.546 119.070 -0.013 0.000 2.307 89 H HA 0.020 4.575 4.556 -0.001 0.000 0.303 89 H C 2.057 177.378 175.328 -0.013 0.000 1.073 89 H CA 1.844 57.878 56.048 -0.023 0.000 1.338 89 H CB 0.053 29.787 29.762 -0.047 0.000 1.389 89 H HN 0.387 nan 8.280 nan 0.000 0.503 90 K N 0.818 121.289 120.400 0.119 0.000 2.029 90 K HA 0.080 4.400 4.320 -0.001 0.000 0.205 90 K C 1.875 178.493 176.600 0.031 0.000 1.042 90 K CA 0.930 57.248 56.287 0.051 0.000 0.949 90 K CB -0.311 32.199 32.500 0.017 0.000 0.740 90 K HN 0.194 nan 8.250 nan 0.000 0.442 91 L N 0.393 121.628 121.223 0.020 0.000 2.341 91 L HA 0.145 4.485 4.340 -0.001 0.000 0.214 91 L C 0.209 177.146 176.870 0.112 0.000 1.115 91 L CA 0.293 55.157 54.840 0.040 0.000 0.820 91 L CB -0.199 41.849 42.059 -0.020 0.000 0.944 91 L HN 0.241 nan 8.230 nan 0.000 0.452 92 R N -0.149 120.406 120.500 0.093 0.000 3.333 92 R HA -0.139 4.200 4.340 -0.001 0.000 0.256 92 R C -0.432 175.975 176.300 0.177 0.000 1.010 92 R CA -0.151 56.008 56.100 0.099 0.000 0.680 92 R CB -2.190 28.152 30.300 0.069 0.000 1.102 92 R HN 0.057 nan 8.270 nan 0.000 0.440 93 V N 1.256 121.279 119.914 0.181 0.000 2.529 93 V HA -0.031 4.088 4.120 -0.001 0.000 0.292 93 V C 1.155 177.346 176.094 0.162 0.000 1.028 93 V CA 0.050 62.427 62.300 0.129 0.000 1.074 93 V CB 0.959 32.825 31.823 0.070 0.000 0.958 93 V HN 0.205 nan 8.190 nan 0.000 0.481 94 D N 6.777 127.287 120.400 0.184 0.000 2.425 94 D HA 0.087 4.726 4.640 -0.001 0.000 0.247 94 D C -1.573 174.814 176.300 0.145 0.000 1.147 94 D CA -1.579 52.509 54.000 0.145 0.000 0.879 94 D CB 1.951 42.847 40.800 0.161 0.000 1.179 94 D HN 0.238 nan 8.370 nan 0.000 0.456 95 P HA -0.165 nan 4.420 nan 0.000 0.218 95 P C 1.512 178.884 177.300 0.120 0.000 1.146 95 P CA 0.404 63.569 63.100 0.109 0.000 0.813 95 P CB 0.270 31.971 31.700 0.002 0.000 0.778 96 V N -0.102 119.850 119.914 0.063 0.000 2.490 96 V HA -0.296 3.823 4.120 -0.001 0.000 0.250 96 V C 1.592 177.673 176.094 -0.022 0.000 1.061 96 V CA 2.242 64.548 62.300 0.010 0.000 1.064 96 V CB -1.181 30.637 31.823 -0.007 0.000 0.670 96 V HN 0.121 nan 8.190 nan 0.000 0.461 97 N N -0.561 118.136 118.700 -0.006 0.000 2.289 97 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 97 N C 1.547 176.935 175.510 -0.203 0.000 1.016 97 N CA 1.610 54.587 53.050 -0.123 0.000 0.872 97 N CB -0.285 38.077 38.487 -0.208 0.000 0.973 97 N HN 0.546 nan 8.380 nan 0.000 0.433 98 F N 1.241 121.120 119.950 -0.119 0.000 2.259 98 F HA 0.032 4.558 4.527 -0.001 0.000 0.298 98 F C 2.044 177.787 175.800 -0.096 0.000 1.088 98 F CA 0.898 58.830 58.000 -0.112 0.000 1.358 98 F CB 0.023 38.951 39.000 -0.121 0.000 1.040 98 F HN -0.077 nan 8.300 nan 0.000 0.505 99 K N 0.142 120.575 120.400 0.056 0.000 2.097 99 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 99 K C 1.985 178.550 176.600 -0.059 0.000 1.050 99 K CA 1.133 57.419 56.287 -0.001 0.000 0.938 99 K CB -0.318 32.159 32.500 -0.039 0.000 0.718 99 K HN 0.278 nan 8.250 nan 0.000 0.442 100 L N 0.483 121.599 121.223 -0.178 0.000 2.027 100 L HA -0.187 4.152 4.340 -0.001 0.000 0.206 100 L C 2.409 179.243 176.870 -0.059 0.000 1.074 100 L CA 0.636 55.298 54.840 -0.298 0.000 0.745 100 L CB -0.466 41.250 42.059 -0.572 0.000 0.898 100 L HN 0.152 nan 8.230 nan 0.000 0.433 101 L N -0.547 120.612 121.223 -0.106 0.000 2.093 101 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 101 L C 2.597 179.458 176.870 -0.014 0.000 1.085 101 L CA 1.649 56.434 54.840 -0.091 0.000 0.755 101 L CB -0.474 41.459 42.059 -0.210 0.000 0.904 101 L HN 0.083 nan 8.230 nan 0.000 0.435 102 S N -1.339 114.373 115.700 0.019 0.000 2.368 102 S HA -0.276 4.193 4.470 -0.001 0.000 0.225 102 S C 1.949 176.620 174.600 0.119 0.000 1.030 102 S CA 1.470 59.711 58.200 0.068 0.000 0.999 102 S CB -0.608 62.640 63.200 0.080 0.000 0.844 102 S HN 0.763 nan 8.310 nan 0.000 0.459 103 H N 0.531 119.628 119.070 0.045 0.000 2.353 103 H HA -0.044 4.512 4.556 -0.001 0.000 0.300 103 H C 2.043 177.417 175.328 0.077 0.000 1.090 103 H CA 1.700 57.796 56.048 0.079 0.000 1.327 103 H CB -0.748 29.064 29.762 0.083 0.000 1.383 103 H HN 0.363 nan 8.280 nan 0.000 0.508 104 C N -0.014 119.264 119.300 -0.036 0.000 2.432 104 C HA 0.007 4.467 4.460 -0.001 0.000 0.280 104 C C 2.887 177.820 174.990 -0.094 0.000 1.353 104 C CA 0.625 59.577 59.018 -0.111 0.000 1.766 104 C CB -1.084 26.656 27.740 -0.000 0.000 1.924 104 C HN 0.552 nan 8.230 nan 0.000 0.509 105 L N -0.098 121.113 121.223 -0.020 0.000 2.095 105 L HA -0.069 4.270 4.340 -0.001 0.000 0.204 105 L C 2.483 179.366 176.870 0.022 0.000 1.080 105 L CA 1.179 56.045 54.840 0.044 0.000 0.759 105 L CB -0.419 41.704 42.059 0.107 0.000 0.914 105 L HN 0.337 nan 8.230 nan 0.000 0.439 106 L N -1.168 120.062 121.223 0.011 0.000 2.083 106 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 106 L C 2.501 179.199 176.870 -0.287 0.000 1.083 106 L CA 0.785 55.624 54.840 -0.000 0.000 0.752 106 L CB -0.515 41.615 42.059 0.117 0.000 0.899 106 L HN 0.065 nan 8.230 nan 0.000 0.433 107 V N -0.504 119.218 119.914 -0.320 0.000 2.343 107 V HA -0.282 3.838 4.120 -0.001 0.000 0.247 107 V C 2.547 178.439 176.094 -0.336 0.000 1.051 107 V CA 2.333 64.407 62.300 -0.376 0.000 1.036 107 V CB -0.654 30.947 31.823 -0.370 0.000 0.654 107 V HN 0.483 nan 8.190 nan 0.000 0.451 108 T N 0.315 114.730 114.554 -0.232 0.000 2.777 108 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 108 T C 1.865 176.418 174.700 -0.245 0.000 1.040 108 T CA 1.437 63.431 62.100 -0.178 0.000 1.141 108 T CB -0.248 68.558 68.868 -0.102 0.000 0.868 108 T HN 0.301 nan 8.240 nan 0.000 0.444 109 L N 0.703 121.782 121.223 -0.240 0.000 2.093 109 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 109 L C 3.014 179.630 176.870 -0.424 0.000 1.085 109 L CA 1.034 55.741 54.840 -0.220 0.000 0.755 109 L CB -0.622 41.454 42.059 0.029 0.000 0.904 109 L HN 0.231 nan 8.230 nan 0.000 0.435 110 A N 0.021 122.323 122.820 -0.864 0.000 1.969 110 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 110 A C 2.463 179.733 177.584 -0.523 0.000 1.169 110 A CA 1.559 52.907 52.037 -1.147 0.000 0.635 110 A CB -0.504 17.562 19.000 -1.556 0.000 0.810 110 A HN 0.389 nan 8.150 nan 0.000 0.445 111 A N -1.974 120.583 122.820 -0.437 0.000 2.016 111 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 111 A C 1.948 179.253 177.584 -0.465 0.000 1.162 111 A CA 1.232 53.029 52.037 -0.400 0.000 0.662 111 A CB -0.541 18.210 19.000 -0.415 0.000 0.812 111 A HN 0.653 nan 8.150 nan 0.000 0.450 112 H N -1.491 117.364 119.070 -0.358 0.000 2.639 112 H HA 0.309 4.865 4.556 -0.001 0.000 0.267 112 H C -0.121 175.091 175.328 -0.195 0.000 0.958 112 H CA 0.461 56.307 56.048 -0.337 0.000 1.221 112 H CB 0.440 29.781 29.762 -0.702 0.000 1.446 112 H HN 0.303 nan 8.280 nan 0.000 0.512 113 L N 3.149 124.338 121.223 -0.056 0.000 2.679 113 L HA 0.209 4.549 4.340 -0.001 0.000 0.238 113 L C -1.631 175.262 176.870 0.039 0.000 1.330 113 L CA -1.323 53.526 54.840 0.015 0.000 0.935 113 L CB 1.405 43.502 42.059 0.064 0.000 1.243 113 L HN -0.053 nan 8.230 nan 0.000 0.484 114 P HA -0.221 nan 4.420 nan 0.000 0.216 114 P C 1.385 178.731 177.300 0.077 0.000 1.150 114 P CA 1.489 64.611 63.100 0.036 0.000 0.837 114 P CB 0.522 32.220 31.700 -0.004 0.000 0.786 115 A N 0.310 123.165 122.820 0.058 0.000 1.968 115 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 115 A C 2.178 179.806 177.584 0.074 0.000 1.169 115 A CA 1.114 53.184 52.037 0.056 0.000 0.638 115 A CB -0.669 18.353 19.000 0.037 0.000 0.812 115 A HN 0.100 nan 8.150 nan 0.000 0.446 116 E N -1.045 119.213 120.200 0.097 0.000 2.170 116 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 116 E C 0.229 176.917 176.600 0.147 0.000 0.981 116 E CA 0.234 56.698 56.400 0.107 0.000 0.830 116 E CB -0.289 29.480 29.700 0.115 0.000 0.775 116 E HN 0.574 nan 8.360 nan 0.000 0.470 117 F N 3.864 123.827 119.950 0.023 0.000 2.668 117 F HA 0.001 4.528 4.527 -0.001 0.000 0.365 117 F C 0.598 176.430 175.800 0.053 0.000 1.165 117 F CA -0.171 57.846 58.000 0.029 0.000 1.344 117 F CB -0.550 38.441 39.000 -0.014 0.000 1.658 117 F HN -0.225 nan 8.300 nan 0.000 0.620 118 T N -0.124 114.397 114.554 -0.055 0.000 2.828 118 T HA 0.237 4.586 4.350 -0.001 0.000 0.290 118 T C -1.547 173.067 174.700 -0.142 0.000 1.019 118 T CA -1.621 60.449 62.100 -0.051 0.000 1.031 118 T CB 1.214 70.068 68.868 -0.023 0.000 1.001 118 T HN 0.038 nan 8.240 nan 0.000 0.531 119 P HA -0.058 nan 4.420 nan 0.000 0.215 119 P C 1.671 178.897 177.300 -0.123 0.000 1.153 119 P CA 1.563 64.606 63.100 -0.095 0.000 0.853 119 P CB -0.311 31.356 31.700 -0.055 0.000 0.788 120 A N -0.771 121.998 122.820 -0.085 0.000 1.902 120 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 120 A C 2.323 179.863 177.584 -0.072 0.000 1.181 120 A CA 1.738 53.732 52.037 -0.071 0.000 0.623 120 A CB -1.647 17.327 19.000 -0.044 0.000 0.818 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.444 119.419 119.914 -0.085 0.000 2.427 121 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 121 V C 2.396 178.429 176.094 -0.101 0.000 1.051 121 V CA 2.167 64.424 62.300 -0.071 0.000 1.048 121 V CB -1.075 30.716 31.823 -0.053 0.000 0.666 121 V HN 0.865 nan 8.190 nan 0.000 0.456 122 H N 0.442 119.243 119.070 -0.448 0.000 2.319 122 H HA -0.217 4.338 4.556 -0.001 0.000 0.299 122 H C 2.262 177.480 175.328 -0.184 0.000 1.092 122 H CA 1.588 57.287 56.048 -0.581 0.000 1.302 122 H CB 0.070 29.312 29.762 -0.866 0.000 1.373 122 H HN 0.409 nan 8.280 nan 0.000 0.497 123 A N 0.255 123.020 122.820 -0.092 0.000 1.883 123 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 123 A C 2.614 180.207 177.584 0.014 0.000 1.186 123 A CA 1.914 53.900 52.037 -0.084 0.000 0.624 123 A CB -0.841 18.093 19.000 -0.110 0.000 0.822 123 A HN 0.529 nan 8.150 nan 0.000 0.444 124 S N -0.151 115.561 115.700 0.019 0.000 2.368 124 S HA -0.083 4.387 4.470 -0.001 0.000 0.225 124 S C 1.824 176.497 174.600 0.121 0.000 1.030 124 S CA 1.436 59.666 58.200 0.050 0.000 0.999 124 S CB -0.459 62.753 63.200 0.020 0.000 0.844 124 S HN 0.492 nan 8.310 nan 0.000 0.459 125 L N 1.100 122.410 121.223 0.145 0.000 2.083 125 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 125 L C 2.374 179.406 176.870 0.270 0.000 1.083 125 L CA 1.424 56.410 54.840 0.244 0.000 0.752 125 L CB -0.534 41.688 42.059 0.271 0.000 0.899 125 L HN 0.278 nan 8.230 nan 0.000 0.433 126 D N 0.087 120.625 120.400 0.229 0.000 2.097 126 D HA -0.197 4.443 4.640 -0.001 0.000 0.195 126 D C 2.176 178.552 176.300 0.127 0.000 0.989 126 D CA 1.366 55.481 54.000 0.193 0.000 0.827 126 D CB 0.179 41.087 40.800 0.180 0.000 0.966 126 D HN 0.095 nan 8.370 nan 0.000 0.456 127 K N -0.810 119.658 120.400 0.114 0.000 2.057 127 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 127 K C 2.055 178.716 176.600 0.102 0.000 1.049 127 K CA 1.056 57.392 56.287 0.081 0.000 0.931 127 K CB -0.370 32.171 32.500 0.069 0.000 0.714 127 K HN 0.197 nan 8.250 nan 0.000 0.440 128 F N 1.887 121.838 119.950 0.002 0.000 2.095 128 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 128 F C 1.691 177.473 175.800 -0.030 0.000 1.104 128 F CA 1.427 59.415 58.000 -0.020 0.000 1.232 128 F CB -0.286 38.702 39.000 -0.021 0.000 0.987 128 F HN -0.107 nan 8.300 nan 0.000 0.475 129 L N -0.109 121.045 121.223 -0.114 0.000 2.141 129 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 129 L C 2.781 179.548 176.870 -0.172 0.000 1.094 129 L CA 0.969 55.667 54.840 -0.237 0.000 0.763 129 L CB -1.173 40.872 42.059 -0.023 0.000 0.908 129 L HN 0.270 nan 8.230 nan 0.000 0.437 130 A N -0.603 122.167 122.820 -0.083 0.000 1.933 130 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 130 A C 2.520 180.023 177.584 -0.135 0.000 1.175 130 A CA 2.018 54.011 52.037 -0.073 0.000 0.628 130 A CB -0.504 18.479 19.000 -0.029 0.000 0.814 130 A HN 0.353 nan 8.150 nan 0.000 0.444 131 S N -0.449 115.157 115.700 -0.157 0.000 2.355 131 S HA -0.114 4.355 4.470 -0.001 0.000 0.222 131 S C 1.906 176.357 174.600 -0.248 0.000 1.031 131 S CA 1.340 59.436 58.200 -0.173 0.000 0.993 131 S CB -0.453 62.672 63.200 -0.125 0.000 0.859 131 S HN 0.337 nan 8.310 nan 0.000 0.453 132 V N 1.812 121.501 119.914 -0.374 0.000 2.332 132 V HA -0.188 3.931 4.120 -0.001 0.000 0.248 132 V C 2.433 178.346 176.094 -0.303 0.000 1.055 132 V CA 1.929 64.002 62.300 -0.378 0.000 1.038 132 V CB -0.939 30.559 31.823 -0.540 0.000 0.651 132 V HN 0.425 nan 8.190 nan 0.000 0.450 133 S N -0.419 115.116 115.700 -0.275 0.000 2.370 133 S HA -0.217 4.252 4.470 -0.001 0.000 0.226 133 S C 2.078 176.375 174.600 -0.505 0.000 1.033 133 S CA 2.017 59.976 58.200 -0.402 0.000 1.011 133 S CB -0.440 62.660 63.200 -0.166 0.000 0.852 133 S HN 0.697 nan 8.310 nan 0.000 0.457 134 T N 1.941 116.313 114.554 -0.304 0.000 2.788 134 T HA -0.040 4.309 4.350 -0.001 0.000 0.268 134 T C 1.923 176.492 174.700 -0.220 0.000 1.044 134 T CA 1.102 63.057 62.100 -0.241 0.000 1.139 134 T CB -0.346 68.421 68.868 -0.168 0.000 0.867 134 T HN 0.189 nan 8.240 nan 0.000 0.454 135 V N 1.205 120.992 119.914 -0.212 0.000 2.307 135 V HA -0.083 4.037 4.120 -0.001 0.000 0.245 135 V C 2.330 178.402 176.094 -0.038 0.000 1.045 135 V CA 1.276 63.506 62.300 -0.118 0.000 1.024 135 V CB -0.550 31.198 31.823 -0.125 0.000 0.651 135 V HN 0.327 nan 8.190 nan 0.000 0.449 136 L N 0.772 121.858 121.223 -0.229 0.000 2.362 136 L HA -0.069 4.270 4.340 -0.001 0.000 0.219 136 L C 2.296 178.991 176.870 -0.291 0.000 1.134 136 L CA 2.209 56.896 54.840 -0.255 0.000 0.807 136 L CB -0.949 40.851 42.059 -0.431 0.000 0.927 136 L HN 0.629 nan 8.230 nan 0.000 0.447 137 T N -6.088 108.224 114.554 -0.403 0.000 3.054 137 T HA 0.229 4.579 4.350 -0.001 0.000 0.255 137 T C 0.768 175.382 174.700 -0.142 0.000 1.035 137 T CA -0.207 61.717 62.100 -0.293 0.000 0.941 137 T CB 0.052 68.681 68.868 -0.398 0.000 1.026 137 T HN 0.024 nan 8.240 nan 0.000 0.533 138 S N 1.398 117.060 115.700 -0.063 0.000 2.525 138 S HA 0.505 4.974 4.470 -0.001 0.000 0.290 138 S C -0.412 174.209 174.600 0.035 0.000 1.152 138 S CA -0.886 57.326 58.200 0.020 0.000 1.072 138 S CB 1.411 64.675 63.200 0.107 0.000 1.027 138 S HN 0.324 nan 8.310 nan 0.000 0.500 139 K N 2.470 122.830 120.400 -0.067 0.000 2.281 139 K HA 0.264 4.583 4.320 -0.001 0.000 0.272 139 K C -0.789 175.845 176.600 0.056 0.000 1.048 139 K CA -0.302 55.866 56.287 -0.198 0.000 0.898 139 K CB 0.482 32.734 32.500 -0.413 0.000 1.128 139 K HN 0.792 nan 8.250 nan 0.000 0.460 140 Y N 0.362 120.704 120.300 0.069 0.000 2.715 140 Y HA 0.366 4.916 4.550 -0.001 0.000 0.255 140 Y C 0.120 176.057 175.900 0.062 0.000 1.139 140 Y CA -1.089 57.037 58.100 0.044 0.000 1.151 140 Y CB 0.110 38.577 38.460 0.012 0.000 1.201 140 Y HN 0.181 nan 8.280 nan 0.000 0.556 141 R N 0.000 120.503 120.500 0.004 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 141 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535