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 1dze_1_A DATA FIRST_RESID 6 DATA SEQUENCE GRPEWIWLAL GTALMGLGTL YFLVKGMGVS DPDAKKFYAI TTLVPAIAFT DATA SEQUENCE MYLSMLLGYG LTMVPFGGEQ NPIYWARYAD WLFTTPLLLL DLALLVDADQ DATA SEQUENCE GTILALVGAD GIMIGTGLVG ALTKVYSYRF VWWAISTAAM LYILYVLFFG DATA SEQUENCE FTSKAESMRP EVASTFKVLR NVTVVLWSAY PVVWLIGSEG AGIVPLNIET DATA SEQUENCE LLFMVLDVSA KVGFGLILLR SRAIF 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 6 G C 0.000 174.985 174.900 0.141 0.000 0.946 6 G CA 0.000 45.166 45.100 0.110 0.000 0.502 7 R N 2.022 122.622 120.500 0.167 0.000 4.137 7 R HA 0.294 4.634 4.340 0.001 0.000 0.082 7 R C -1.053 175.401 176.300 0.257 0.000 0.716 7 R CA 1.251 57.451 56.100 0.166 0.000 1.733 7 R CB -0.344 30.001 30.300 0.075 0.000 1.564 7 R HN 0.409 nan 8.270 nan 0.000 0.427 8 P HA -0.189 nan 4.420 nan 0.000 0.216 8 P C 0.394 177.727 177.300 0.056 0.000 1.150 8 P CA 1.510 64.702 63.100 0.153 0.000 0.843 8 P CB 0.017 31.780 31.700 0.106 0.000 0.787 9 E N 0.277 120.537 120.200 0.100 0.000 2.481 9 E HA -0.129 4.222 4.350 0.001 0.000 0.195 9 E C 2.073 178.603 176.600 -0.116 0.000 1.047 9 E CA 0.267 56.679 56.400 0.019 0.000 0.867 9 E CB -1.383 28.471 29.700 0.256 0.000 0.858 9 E HN 0.502 nan 8.360 nan 0.000 0.513 10 W N 2.047 123.309 121.300 -0.063 0.000 2.290 10 W HA -0.284 4.376 4.660 0.001 0.000 0.311 10 W C 1.723 178.170 176.519 -0.120 0.000 1.238 10 W CA 1.111 58.423 57.345 -0.055 0.000 1.255 10 W CB -1.203 28.227 29.460 -0.049 0.000 1.145 10 W HN 0.111 nan 8.180 nan 0.000 0.506 11 I N 0.224 119.698 120.570 -1.827 0.000 2.286 11 I HA -0.266 3.905 4.170 0.001 0.000 0.248 11 I C 2.427 178.023 176.117 -0.869 0.000 1.115 11 I CA 2.292 62.474 61.300 -1.863 0.000 1.392 11 I CB -0.549 36.386 38.000 -1.776 0.000 1.065 11 I HN 0.002 nan 8.210 nan 0.000 0.418 12 W N 0.581 121.650 121.300 -0.385 0.000 2.381 12 W HA -0.118 4.542 4.660 -0.000 0.000 0.301 12 W C 2.436 178.844 176.519 -0.184 0.000 1.205 12 W CA 0.134 57.347 57.345 -0.220 0.000 1.285 12 W CB -0.302 29.090 29.460 -0.114 0.000 1.133 12 W HN 0.077 nan 8.180 nan 0.000 0.521 13 L N 0.164 121.431 121.223 0.074 0.000 2.056 13 L HA -0.143 4.198 4.340 0.001 0.000 0.207 13 L C 2.671 179.541 176.870 0.001 0.000 1.078 13 L CA 1.211 56.111 54.840 0.099 0.000 0.749 13 L CB -1.276 40.833 42.059 0.084 0.000 0.901 13 L HN -0.005 nan 8.230 nan 0.000 0.433 14 A N -0.221 122.559 122.820 -0.067 0.000 2.015 14 A HA -0.165 4.155 4.320 0.001 0.000 0.219 14 A C 2.172 179.705 177.584 -0.084 0.000 1.163 14 A CA 1.197 53.207 52.037 -0.044 0.000 0.646 14 A CB -0.416 18.557 19.000 -0.044 0.000 0.806 14 A HN 0.313 nan 8.150 nan 0.000 0.448 15 L N -0.314 120.833 121.223 -0.127 0.000 2.131 15 L HA 0.133 4.474 4.340 0.001 0.000 0.206 15 L C 2.285 179.074 176.870 -0.135 0.000 1.087 15 L CA 1.981 56.772 54.840 -0.082 0.000 0.767 15 L CB -0.941 41.127 42.059 0.015 0.000 0.917 15 L HN 0.271 nan 8.230 nan 0.000 0.441 16 G N -2.129 106.500 108.800 -0.284 0.000 2.448 16 G HA2 -0.167 3.793 3.960 0.001 0.000 0.218 16 G HA3 -0.167 3.793 3.960 0.001 0.000 0.218 16 G C 1.405 176.020 174.900 -0.476 0.000 1.135 16 G CA 0.967 45.691 45.100 -0.627 0.000 0.784 16 G HN 0.390 nan 8.290 nan 0.000 0.543 17 T N 1.358 115.773 114.554 -0.231 0.000 2.857 17 T HA 0.112 4.463 4.350 0.001 0.000 0.266 17 T C 2.799 177.603 174.700 0.173 0.000 1.048 17 T CA 1.254 63.366 62.100 0.020 0.000 1.139 17 T CB -0.173 68.708 68.868 0.023 0.000 0.874 17 T HN 0.342 nan 8.240 nan 0.000 0.455 18 A N 1.354 124.213 122.820 0.066 0.000 1.855 18 A HA 0.072 4.393 4.320 0.001 0.000 0.215 18 A C 2.280 179.883 177.584 0.032 0.000 1.191 18 A CA 1.040 53.118 52.037 0.068 0.000 0.613 18 A CB -0.875 18.139 19.000 0.023 0.000 0.829 18 A HN 0.428 nan 8.150 nan 0.000 0.442 19 L N -0.855 120.359 121.223 -0.015 0.000 1.989 19 L HA -0.252 4.088 4.340 0.001 0.000 0.211 19 L C 2.910 179.778 176.870 -0.002 0.000 1.071 19 L CA 1.474 56.296 54.840 -0.030 0.000 0.749 19 L CB -0.597 41.430 42.059 -0.054 0.000 0.890 19 L HN 0.353 nan 8.230 nan 0.000 0.431 20 M N -0.325 119.300 119.600 0.042 0.000 2.108 20 M HA -0.139 4.342 4.480 0.001 0.000 0.261 20 M C 2.390 178.752 176.300 0.103 0.000 1.066 20 M CA 1.955 57.329 55.300 0.124 0.000 1.107 20 M CB -1.867 30.870 32.600 0.227 0.000 1.356 20 M HN 0.354 nan 8.290 nan 0.000 0.406 21 G N 0.363 109.230 108.800 0.113 0.000 2.433 21 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 21 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 21 G C 1.693 176.506 174.900 -0.146 0.000 1.186 21 G CA 0.557 45.557 45.100 -0.168 0.000 0.779 21 G HN 0.411 nan 8.290 nan 0.000 0.543 22 L N 0.840 122.016 121.223 -0.079 0.000 2.093 22 L HA 0.035 4.376 4.340 0.001 0.000 0.208 22 L C 3.162 179.963 176.870 -0.115 0.000 1.085 22 L CA 0.848 55.637 54.840 -0.084 0.000 0.755 22 L CB -0.611 41.407 42.059 -0.068 0.000 0.904 22 L HN 0.330 nan 8.230 nan 0.000 0.435 23 G N -0.831 107.891 108.800 -0.129 0.000 2.432 23 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 23 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 23 G C 1.583 176.302 174.900 -0.301 0.000 1.135 23 G CA 1.316 46.262 45.100 -0.256 0.000 0.767 23 G HN 0.284 nan 8.290 nan 0.000 0.550 24 T N 0.999 115.505 114.554 -0.079 0.000 2.770 24 T HA -0.012 4.338 4.350 0.001 0.000 0.263 24 T C 2.324 177.022 174.700 -0.003 0.000 1.039 24 T CA 0.664 62.781 62.100 0.028 0.000 1.142 24 T CB -0.172 68.700 68.868 0.007 0.000 0.868 24 T HN 0.058 nan 8.240 nan 0.000 0.435 25 L N 0.483 121.672 121.223 -0.056 0.000 2.042 25 L HA -0.076 4.265 4.340 0.001 0.000 0.210 25 L C 2.155 179.026 176.870 0.001 0.000 1.076 25 L CA 1.628 56.448 54.840 -0.033 0.000 0.749 25 L CB -0.922 41.109 42.059 -0.047 0.000 0.893 25 L HN 0.335 nan 8.230 nan 0.000 0.432 26 Y N -0.772 119.429 120.300 -0.164 0.000 2.114 26 Y HA -0.306 4.245 4.550 0.002 0.000 0.284 26 Y C 2.312 178.219 175.900 0.013 0.000 1.143 26 Y CA 1.585 59.595 58.100 -0.151 0.000 1.135 26 Y CB -0.547 37.719 38.460 -0.322 0.000 0.980 26 Y HN 0.112 nan 8.280 nan 0.000 0.499 27 F N -0.055 119.847 119.950 -0.079 0.000 2.134 27 F HA -0.198 4.330 4.527 0.001 0.000 0.299 27 F C 2.447 178.209 175.800 -0.064 0.000 1.097 27 F CA 1.013 58.961 58.000 -0.087 0.000 1.264 27 F CB -1.365 37.712 39.000 0.128 0.000 1.001 27 F HN 0.120 nan 8.300 nan 0.000 0.479 28 L N -0.592 120.714 121.223 0.138 0.000 1.970 28 L HA -0.234 4.106 4.340 0.001 0.000 0.212 28 L C 2.444 179.289 176.870 -0.042 0.000 1.071 28 L CA 1.163 56.031 54.840 0.046 0.000 0.751 28 L CB -0.717 41.361 42.059 0.031 0.000 0.889 28 L HN -0.050 nan 8.230 nan 0.000 0.432 29 V N -0.142 119.738 119.914 -0.057 0.000 2.407 29 V HA -0.319 3.802 4.120 0.001 0.000 0.248 29 V C 2.481 178.497 176.094 -0.130 0.000 1.055 29 V CA 1.892 64.146 62.300 -0.076 0.000 1.049 29 V CB -0.564 31.233 31.823 -0.043 0.000 0.662 29 V HN 0.443 nan 8.190 nan 0.000 0.455 30 K N 0.526 120.803 120.400 -0.204 0.000 2.001 30 K HA -0.119 4.202 4.320 0.001 0.000 0.208 30 K C 2.021 178.416 176.600 -0.342 0.000 1.048 30 K CA 1.631 57.778 56.287 -0.234 0.000 0.932 30 K CB -0.611 31.695 32.500 -0.323 0.000 0.715 30 K HN 0.482 nan 8.250 nan 0.000 0.437 31 G N 0.638 109.086 108.800 -0.586 0.000 2.776 31 G HA2 -0.140 3.820 3.960 0.001 0.000 0.209 31 G HA3 -0.140 3.820 3.960 0.001 0.000 0.209 31 G C 1.246 175.838 174.900 -0.514 0.000 1.145 31 G CA 0.032 44.430 45.100 -1.169 0.000 0.791 31 G HN 0.231 nan 8.290 nan 0.000 0.530 32 M N 0.613 120.046 119.600 -0.279 0.000 2.149 32 M HA -0.049 4.432 4.480 0.001 0.000 0.261 32 M C 2.609 178.837 176.300 -0.119 0.000 1.064 32 M CA 1.579 56.788 55.300 -0.152 0.000 1.102 32 M CB -0.185 32.357 32.600 -0.097 0.000 1.369 32 M HN 0.320 nan 8.290 nan 0.000 0.408 33 G N -0.511 108.216 108.800 -0.121 0.000 2.880 33 G HA2 0.154 4.115 3.960 0.001 0.000 0.209 33 G HA3 0.154 4.115 3.960 0.001 0.000 0.209 33 G C 0.439 175.316 174.900 -0.039 0.000 1.157 33 G CA -0.214 44.849 45.100 -0.063 0.000 0.779 33 G HN 0.227 nan 8.290 nan 0.000 0.539 34 V N 2.084 121.951 119.914 -0.078 0.000 2.529 34 V HA 0.151 4.271 4.120 0.001 0.000 0.292 34 V C 1.344 177.470 176.094 0.053 0.000 1.028 34 V CA 0.909 63.224 62.300 0.025 0.000 1.074 34 V CB 1.184 32.992 31.823 -0.025 0.000 0.958 34 V HN 0.394 nan 8.190 nan 0.000 0.481 35 S N 1.723 117.482 115.700 0.099 0.000 2.514 35 S HA 0.065 4.536 4.470 0.001 0.000 0.223 35 S C 0.583 175.248 174.600 0.109 0.000 1.046 35 S CA -0.213 58.032 58.200 0.075 0.000 0.914 35 S CB -0.020 63.206 63.200 0.044 0.000 0.807 35 S HN 0.736 nan 8.310 nan 0.000 0.497 36 D N 4.667 125.179 120.400 0.187 0.000 2.382 36 D HA 0.184 4.824 4.640 0.001 0.000 0.259 36 D C -1.184 175.230 176.300 0.190 0.000 1.224 36 D CA -1.970 52.162 54.000 0.220 0.000 0.894 36 D CB 1.204 42.250 40.800 0.411 0.000 1.127 36 D HN 0.072 nan 8.370 nan 0.000 0.487 37 P HA -0.155 nan 4.420 nan 0.000 0.221 37 P C 0.379 177.726 177.300 0.077 0.000 1.145 37 P CA 0.917 64.067 63.100 0.085 0.000 0.795 37 P CB 0.550 32.283 31.700 0.055 0.000 0.775 38 D N -0.075 120.396 120.400 0.118 0.000 2.144 38 D HA 0.019 4.660 4.640 0.001 0.000 0.207 38 D C 2.311 178.733 176.300 0.203 0.000 0.970 38 D CA 1.356 55.419 54.000 0.105 0.000 0.853 38 D CB -0.776 40.129 40.800 0.175 0.000 1.007 38 D HN -0.013 nan 8.370 nan 0.000 0.469 39 A N 0.780 123.756 122.820 0.261 0.000 1.902 39 A HA -0.211 4.110 4.320 0.001 0.000 0.217 39 A C 1.968 179.738 177.584 0.309 0.000 1.181 39 A CA 1.469 53.630 52.037 0.207 0.000 0.623 39 A CB -0.463 18.550 19.000 0.022 0.000 0.818 39 A HN 0.097 nan 8.150 nan 0.000 0.443 40 K N -0.590 119.961 120.400 0.252 0.000 2.211 40 K HA -0.134 4.186 4.320 0.001 0.000 0.204 40 K C 2.084 178.771 176.600 0.145 0.000 1.047 40 K CA 1.490 57.900 56.287 0.206 0.000 0.935 40 K CB -0.089 32.484 32.500 0.121 0.000 0.728 40 K HN 0.431 nan 8.250 nan 0.000 0.452 41 K N -0.328 120.107 120.400 0.058 0.000 2.098 41 K HA -0.029 4.291 4.320 0.001 0.000 0.203 41 K C 1.838 178.393 176.600 -0.075 0.000 1.051 41 K CA 0.825 57.078 56.287 -0.057 0.000 0.957 41 K CB 0.028 32.412 32.500 -0.194 0.000 0.738 41 K HN -0.026 nan 8.250 nan 0.000 0.447 42 F N 0.079 120.007 119.950 -0.038 0.000 2.134 42 F HA -0.209 4.319 4.527 0.001 0.000 0.299 42 F C 1.986 177.686 175.800 -0.166 0.000 1.097 42 F CA 1.402 59.321 58.000 -0.134 0.000 1.264 42 F CB -0.593 38.248 39.000 -0.265 0.000 1.001 42 F HN 0.059 nan 8.300 nan 0.000 0.479 43 Y N -0.491 119.861 120.300 0.087 0.000 2.293 43 Y HA -0.121 4.429 4.550 0.001 0.000 0.291 43 Y C 2.393 178.303 175.900 0.016 0.000 1.137 43 Y CA 0.863 58.964 58.100 0.003 0.000 1.202 43 Y CB -0.961 37.498 38.460 -0.002 0.000 0.990 43 Y HN 0.026 nan 8.280 nan 0.000 0.537 44 A N 0.211 123.134 122.820 0.171 0.000 1.855 44 A HA -0.151 4.170 4.320 0.001 0.000 0.215 44 A C 2.213 179.848 177.584 0.085 0.000 1.191 44 A CA 1.766 53.868 52.037 0.107 0.000 0.613 44 A CB -0.987 18.052 19.000 0.066 0.000 0.829 44 A HN 0.419 nan 8.150 nan 0.000 0.442 45 I N -0.327 120.279 120.570 0.060 0.000 2.179 45 I HA -0.221 3.949 4.170 0.001 0.000 0.242 45 I C 2.574 178.743 176.117 0.086 0.000 1.088 45 I CA 1.816 63.156 61.300 0.067 0.000 1.357 45 I CB -0.660 37.370 38.000 0.050 0.000 1.051 45 I HN 0.266 nan 8.210 nan 0.000 0.409 46 T N -0.259 114.329 114.554 0.057 0.000 2.821 46 T HA -0.141 4.209 4.350 0.001 0.000 0.267 46 T C 1.871 176.588 174.700 0.029 0.000 1.046 46 T CA 1.906 64.002 62.100 -0.006 0.000 1.139 46 T CB -0.404 68.338 68.868 -0.210 0.000 0.871 46 T HN 0.362 nan 8.240 nan 0.000 0.454 47 T N 2.224 116.836 114.554 0.097 0.000 2.867 47 T HA 0.130 4.481 4.350 0.001 0.000 0.268 47 T C 1.908 176.743 174.700 0.226 0.000 1.057 47 T CA 0.584 62.835 62.100 0.252 0.000 1.136 47 T CB -0.329 68.686 68.868 0.246 0.000 0.874 47 T HN 0.231 nan 8.240 nan 0.000 0.466 48 L N 0.900 122.219 121.223 0.161 0.000 2.275 48 L HA -0.060 4.281 4.340 0.001 0.000 0.215 48 L C 2.450 179.416 176.870 0.160 0.000 1.119 48 L CA 0.577 55.501 54.840 0.141 0.000 0.790 48 L CB -0.380 41.744 42.059 0.108 0.000 0.919 48 L HN 0.179 nan 8.230 nan 0.000 0.443 49 V N 0.822 120.842 119.914 0.176 0.000 2.261 49 V HA -0.162 3.958 4.120 0.001 0.000 0.246 49 V C -0.219 176.006 176.094 0.219 0.000 1.047 49 V CA 2.105 64.516 62.300 0.184 0.000 1.015 49 V CB -1.771 30.151 31.823 0.165 0.000 0.642 49 V HN 0.392 nan 8.190 nan 0.000 0.446 50 P HA -0.082 nan 4.420 nan 0.000 0.222 50 P C 1.593 179.046 177.300 0.255 0.000 1.153 50 P CA 1.892 65.155 63.100 0.271 0.000 0.798 50 P CB 0.033 31.917 31.700 0.307 0.000 0.796 51 A N 0.623 123.576 122.820 0.221 0.000 1.883 51 A HA -0.169 4.151 4.320 0.001 0.000 0.217 51 A C 2.363 180.090 177.584 0.239 0.000 1.186 51 A CA 1.592 53.749 52.037 0.201 0.000 0.624 51 A CB -1.579 17.507 19.000 0.144 0.000 0.822 51 A HN 0.128 nan 8.150 nan 0.000 0.444 52 I N -0.335 120.347 120.570 0.187 0.000 2.202 52 I HA -0.253 3.918 4.170 0.001 0.000 0.242 52 I C 2.976 179.196 176.117 0.172 0.000 1.091 52 I CA 1.017 62.407 61.300 0.150 0.000 1.368 52 I CB -0.450 37.630 38.000 0.132 0.000 1.058 52 I HN 0.346 nan 8.210 nan 0.000 0.410 53 A N 0.886 123.835 122.820 0.214 0.000 1.948 53 A HA -0.277 4.044 4.320 0.001 0.000 0.220 53 A C 2.222 179.982 177.584 0.293 0.000 1.177 53 A CA 1.654 53.837 52.037 0.243 0.000 0.636 53 A CB -0.989 18.191 19.000 0.299 0.000 0.815 53 A HN 0.482 nan 8.150 nan 0.000 0.449 54 F N 1.937 121.979 119.950 0.153 0.000 2.031 54 F HA -0.224 4.304 4.527 0.001 0.000 0.295 54 F C 2.812 178.679 175.800 0.111 0.000 1.133 54 F CA 2.815 60.893 58.000 0.130 0.000 1.188 54 F CB -1.061 37.991 39.000 0.087 0.000 0.974 54 F HN 0.338 nan 8.300 nan 0.000 0.473 55 T N -0.891 113.642 114.554 -0.036 0.000 2.699 55 T HA -0.273 4.078 4.350 0.001 0.000 0.268 55 T C 1.957 176.552 174.700 -0.174 0.000 1.036 55 T CA 1.862 63.856 62.100 -0.177 0.000 1.147 55 T CB -0.568 68.310 68.868 0.016 0.000 0.862 55 T HN 0.279 nan 8.240 nan 0.000 0.446 56 M N -0.243 119.297 119.600 -0.100 0.000 2.175 56 M HA 0.100 4.581 4.480 0.001 0.000 0.264 56 M C 2.132 178.269 176.300 -0.271 0.000 1.063 56 M CA 1.207 56.395 55.300 -0.186 0.000 1.119 56 M CB -1.246 31.237 32.600 -0.196 0.000 1.377 56 M HN 0.330 nan 8.290 nan 0.000 0.415 57 Y N 0.088 120.266 120.300 -0.204 0.000 2.314 57 Y HA -0.158 4.392 4.550 0.001 0.000 0.293 57 Y C 2.250 178.013 175.900 -0.229 0.000 1.129 57 Y CA 0.986 58.966 58.100 -0.200 0.000 1.201 57 Y CB -0.380 38.007 38.460 -0.120 0.000 0.999 57 Y HN 0.098 nan 8.280 nan 0.000 0.541 58 L N -0.297 120.814 121.223 -0.187 0.000 2.056 58 L HA -0.164 4.176 4.340 0.001 0.000 0.207 58 L C 2.555 179.349 176.870 -0.128 0.000 1.078 58 L CA 2.125 56.822 54.840 -0.238 0.000 0.749 58 L CB -1.062 40.690 42.059 -0.511 0.000 0.901 58 L HN 0.244 nan 8.230 nan 0.000 0.433 59 S N -1.157 114.460 115.700 -0.139 0.000 2.400 59 S HA -0.251 4.220 4.470 0.001 0.000 0.232 59 S C 1.961 176.539 174.600 -0.037 0.000 1.025 59 S CA 1.647 59.814 58.200 -0.055 0.000 0.993 59 S CB -0.638 62.533 63.200 -0.048 0.000 0.808 59 S HN 0.527 nan 8.310 nan 0.000 0.478 60 M N 0.101 119.629 119.600 -0.119 0.000 2.156 60 M HA 0.104 4.585 4.480 0.001 0.000 0.264 60 M C 2.288 178.620 176.300 0.052 0.000 1.067 60 M CA 1.072 56.327 55.300 -0.075 0.000 1.131 60 M CB -0.479 31.933 32.600 -0.313 0.000 1.368 60 M HN 0.379 nan 8.290 nan 0.000 0.416 61 L N 0.885 122.132 121.223 0.041 0.000 2.005 61 L HA -0.116 4.224 4.340 0.001 0.000 0.207 61 L C 1.993 178.930 176.870 0.111 0.000 1.072 61 L CA 1.696 56.600 54.840 0.108 0.000 0.744 61 L CB -0.434 41.689 42.059 0.107 0.000 0.895 61 L HN 0.225 nan 8.230 nan 0.000 0.433 62 L N -0.671 120.594 121.223 0.071 0.000 2.633 62 L HA 0.045 4.386 4.340 0.001 0.000 0.235 62 L C 1.720 178.648 176.870 0.098 0.000 1.163 62 L CA 0.749 55.630 54.840 0.069 0.000 0.859 62 L CB -0.917 41.166 42.059 0.040 0.000 0.973 62 L HN 0.670 nan 8.230 nan 0.000 0.451 63 G N -1.361 107.511 108.800 0.120 0.000 2.279 63 G HA2 -0.410 3.551 3.960 0.001 0.000 0.223 63 G HA3 -0.410 3.551 3.960 0.001 0.000 0.223 63 G C 0.711 175.695 174.900 0.139 0.000 1.015 63 G CA 0.350 45.526 45.100 0.127 0.000 0.621 63 G HN 0.237 nan 8.290 nan 0.000 0.506 64 Y N 1.465 121.782 120.300 0.028 0.000 2.030 64 Y HA 0.063 4.614 4.550 0.001 0.000 0.274 64 Y C 2.750 178.655 175.900 0.008 0.000 1.153 64 Y CA 3.142 61.277 58.100 0.059 0.000 1.115 64 Y CB -0.722 37.770 38.460 0.053 0.000 0.969 64 Y HN 0.326 nan 8.280 nan 0.000 0.488 65 G N 0.349 109.032 108.800 -0.195 0.000 2.843 65 G HA2 -0.056 3.905 3.960 0.001 0.000 0.205 65 G HA3 -0.056 3.905 3.960 0.001 0.000 0.205 65 G C 0.122 174.611 174.900 -0.685 0.000 1.160 65 G CA 0.055 44.615 45.100 -0.899 0.000 0.819 65 G HN 0.291 nan 8.290 nan 0.000 0.516 66 L N -0.191 120.902 121.223 -0.217 0.000 2.329 66 L HA 0.694 5.035 4.340 0.001 0.000 0.279 66 L C -0.206 176.660 176.870 -0.006 0.000 1.014 66 L CA -0.510 54.217 54.840 -0.189 0.000 0.814 66 L CB 2.419 44.324 42.059 -0.255 0.000 1.257 66 L HN 0.050 nan 8.230 nan 0.000 0.424 67 T N 4.104 118.679 114.554 0.035 0.000 2.831 67 T HA 0.619 4.970 4.350 0.001 0.000 0.287 67 T C -1.045 173.652 174.700 -0.006 0.000 1.070 67 T CA -0.686 61.463 62.100 0.081 0.000 1.010 67 T CB 1.430 70.412 68.868 0.191 0.000 1.264 67 T HN 0.432 nan 8.240 nan 0.000 0.532 68 M N 2.957 122.557 119.600 0.001 0.000 2.197 68 M HA 0.486 4.967 4.480 0.001 0.000 0.301 68 M C -1.352 174.960 176.300 0.019 0.000 0.987 68 M CA -0.672 54.622 55.300 -0.009 0.000 0.921 68 M CB 1.383 33.967 32.600 -0.027 0.000 1.569 68 M HN 0.314 nan 8.290 nan 0.000 0.431 69 V N 6.620 126.568 119.914 0.058 0.000 2.448 69 V HA 0.499 4.619 4.120 0.001 0.000 0.295 69 V C -2.111 174.055 176.094 0.120 0.000 1.025 69 V CA -1.465 60.905 62.300 0.116 0.000 0.859 69 V CB 2.491 34.433 31.823 0.199 0.000 0.988 69 V HN 0.554 nan 8.190 nan 0.000 0.431 70 P HA 0.351 nan 4.420 nan 0.000 0.288 70 P C -1.224 176.169 177.300 0.155 0.000 1.363 70 P CA -0.127 62.995 63.100 0.036 0.000 0.837 70 P CB 0.196 31.908 31.700 0.020 0.000 0.981 71 F N 1.392 121.364 119.950 0.036 0.000 2.573 71 F HA 0.759 5.287 4.527 0.001 0.000 0.316 71 F C 0.293 176.098 175.800 0.009 0.000 1.148 71 F CA -0.432 57.613 58.000 0.074 0.000 0.940 71 F CB 1.411 40.513 39.000 0.170 0.000 1.214 71 F HN 0.713 nan 8.300 nan 0.000 0.448 72 G N 1.884 110.738 108.800 0.091 0.000 2.568 72 G HA2 0.174 4.135 3.960 0.001 0.000 0.222 72 G HA3 0.174 4.135 3.960 0.001 0.000 0.222 72 G C 0.276 175.110 174.900 -0.110 0.000 1.321 72 G CA -0.324 44.726 45.100 -0.084 0.000 0.893 72 G HN 1.791 nan 8.290 nan 0.000 0.569 73 G N 0.366 109.082 108.800 -0.140 0.000 3.709 73 G HA2 0.566 4.527 3.960 0.001 0.000 0.272 73 G HA3 0.566 4.527 3.960 0.001 0.000 0.272 73 G C 0.073 174.887 174.900 -0.142 0.000 1.259 73 G CA 0.988 46.022 45.100 -0.110 0.000 1.512 73 G HN 0.771 nan 8.290 nan 0.000 0.625 74 E N -0.436 119.648 120.200 -0.194 0.000 2.401 74 E HA 0.179 4.529 4.350 0.001 0.000 0.280 74 E C -1.103 175.355 176.600 -0.237 0.000 1.039 74 E CA -0.837 55.433 56.400 -0.216 0.000 0.814 74 E CB 1.289 30.820 29.700 -0.282 0.000 1.275 74 E HN -0.028 nan 8.360 nan 0.000 0.448 75 Q N 1.972 121.669 119.800 -0.172 0.000 2.390 75 Q HA 0.312 4.653 4.340 0.001 0.000 0.249 75 Q C -0.951 174.953 176.000 -0.160 0.000 0.996 75 Q CA -0.181 55.541 55.803 -0.134 0.000 0.899 75 Q CB 0.734 29.424 28.738 -0.080 0.000 1.216 75 Q HN 0.399 nan 8.270 nan 0.000 0.465 76 N N 4.569 123.157 118.700 -0.186 0.000 2.426 76 N HA 0.295 5.036 4.740 0.001 0.000 0.275 76 N C -2.477 173.016 175.510 -0.029 0.000 1.019 76 N CA -1.519 51.442 53.050 -0.147 0.000 0.941 76 N CB 1.621 39.948 38.487 -0.267 0.000 1.123 76 N HN 0.199 nan 8.380 nan 0.000 0.486 77 P HA 0.174 nan 4.420 nan 0.000 0.275 77 P C -0.606 176.632 177.300 -0.104 0.000 1.276 77 P CA 0.045 63.075 63.100 -0.115 0.000 0.782 77 P CB 0.531 32.135 31.700 -0.159 0.000 0.851 78 I N 5.130 125.659 120.570 -0.068 0.000 2.362 78 I HA 0.211 4.382 4.170 0.001 0.000 0.289 78 I C 0.140 176.251 176.117 -0.011 0.000 0.994 78 I CA -1.149 60.174 61.300 0.038 0.000 1.158 78 I CB 0.756 38.839 38.000 0.138 0.000 1.315 78 I HN 0.277 nan 8.210 nan 0.000 0.451 79 Y N 6.101 126.446 120.300 0.074 0.000 2.600 79 Y HA 0.075 4.625 4.550 0.001 0.000 0.351 79 Y C 1.265 177.139 175.900 -0.043 0.000 1.042 79 Y CA -0.357 57.687 58.100 -0.092 0.000 1.333 79 Y CB 0.433 38.800 38.460 -0.155 0.000 1.172 79 Y HN 0.627 nan 8.280 nan 0.000 0.517 80 W N 0.990 122.364 121.300 0.123 0.000 2.584 80 W HA 0.050 4.711 4.660 0.001 0.000 0.264 80 W C 1.143 177.689 176.519 0.046 0.000 1.264 80 W CA 0.844 58.268 57.345 0.131 0.000 1.306 80 W CB -0.810 28.652 29.460 0.003 0.000 1.110 80 W HN 0.556 nan 8.180 nan 0.000 0.606 81 A N 1.769 124.120 122.820 -0.781 0.000 2.131 81 A HA -0.166 4.154 4.320 0.001 0.000 0.220 81 A C 2.197 179.459 177.584 -0.538 0.000 1.158 81 A CA 1.315 52.907 52.037 -0.741 0.000 0.665 81 A CB -0.785 17.686 19.000 -0.881 0.000 0.795 81 A HN 0.316 nan 8.150 nan 0.000 0.460 82 R N -1.791 118.308 120.500 -0.668 0.000 2.075 82 R HA -0.134 4.206 4.340 0.001 0.000 0.232 82 R C 1.797 177.160 176.300 -1.561 0.000 1.126 82 R CA 1.807 57.119 56.100 -1.313 0.000 0.963 82 R CB -0.367 28.999 30.300 -1.555 0.000 0.858 82 R HN 0.724 nan 8.270 nan 0.000 0.435 83 Y N -0.158 119.749 120.300 -0.656 0.000 2.263 83 Y HA -0.046 4.504 4.550 0.001 0.000 0.292 83 Y C 2.423 178.237 175.900 -0.143 0.000 1.130 83 Y CA 0.909 58.827 58.100 -0.305 0.000 1.179 83 Y CB -0.392 38.024 38.460 -0.074 0.000 0.998 83 Y HN 0.094 nan 8.280 nan 0.000 0.532 84 A N -0.165 122.720 122.820 0.107 0.000 2.019 84 A HA -0.206 4.114 4.320 0.001 0.000 0.219 84 A C 1.868 179.556 177.584 0.173 0.000 1.164 84 A CA 1.954 54.119 52.037 0.213 0.000 0.644 84 A CB -0.626 18.622 19.000 0.414 0.000 0.805 84 A HN 0.433 nan 8.150 nan 0.000 0.449 85 D N -1.103 119.259 120.400 -0.063 0.000 2.085 85 D HA -0.142 4.499 4.640 0.001 0.000 0.199 85 D C 1.693 178.043 176.300 0.083 0.000 0.981 85 D CA 1.085 55.063 54.000 -0.037 0.000 0.834 85 D CB -0.307 40.308 40.800 -0.308 0.000 0.992 85 D HN 0.527 nan 8.370 nan 0.000 0.457 86 W N 0.714 121.933 121.300 -0.135 0.000 2.421 86 W HA -0.017 4.644 4.660 0.001 0.000 0.270 86 W C 2.144 178.542 176.519 -0.202 0.000 1.233 86 W CA -0.054 57.154 57.345 -0.228 0.000 1.226 86 W CB -1.344 27.895 29.460 -0.369 0.000 1.121 86 W HN 0.127 nan 8.180 nan 0.000 0.579 87 L N -0.562 120.653 121.223 -0.014 0.000 2.046 87 L HA -0.165 4.176 4.340 0.001 0.000 0.208 87 L C 2.011 178.646 176.870 -0.392 0.000 1.077 87 L CA 2.065 56.739 54.840 -0.276 0.000 0.747 87 L CB -0.773 40.974 42.059 -0.520 0.000 0.896 87 L HN -0.191 nan 8.230 nan 0.000 0.432 88 F N -2.638 117.352 119.950 0.067 0.000 2.582 88 F HA 0.089 4.617 4.527 0.001 0.000 0.290 88 F C 2.317 178.155 175.800 0.064 0.000 1.115 88 F CA 0.697 58.735 58.000 0.064 0.000 1.445 88 F CB -1.008 38.031 39.000 0.065 0.000 1.126 88 F HN -0.157 nan 8.300 nan 0.000 0.574 89 T N -0.353 114.336 114.554 0.224 0.000 2.770 89 T HA -0.143 4.208 4.350 0.001 0.000 0.263 89 T C 2.269 177.003 174.700 0.057 0.000 1.039 89 T CA 2.213 64.402 62.100 0.148 0.000 1.142 89 T CB -0.434 68.529 68.868 0.159 0.000 0.868 89 T HN 0.399 nan 8.240 nan 0.000 0.435 90 T N 0.257 114.795 114.554 -0.027 0.000 2.867 90 T HA -0.018 4.332 4.350 0.001 0.000 0.268 90 T C -0.886 173.890 174.700 0.127 0.000 1.057 90 T CA 0.669 62.728 62.100 -0.069 0.000 1.136 90 T CB -1.420 67.227 68.868 -0.369 0.000 0.874 90 T HN 0.312 nan 8.240 nan 0.000 0.466 91 P HA 0.148 nan 4.420 nan 0.000 0.217 91 P C 1.689 179.071 177.300 0.137 0.000 1.151 91 P CA 0.583 63.759 63.100 0.127 0.000 0.828 91 P CB -0.176 31.581 31.700 0.097 0.000 0.788 92 L N -1.484 119.817 121.223 0.130 0.000 2.093 92 L HA -0.147 4.194 4.340 0.001 0.000 0.208 92 L C 2.040 178.985 176.870 0.125 0.000 1.085 92 L CA 1.002 55.916 54.840 0.124 0.000 0.755 92 L CB -0.872 41.263 42.059 0.126 0.000 0.904 92 L HN -0.015 nan 8.230 nan 0.000 0.435 93 L N -0.889 120.395 121.223 0.102 0.000 2.201 93 L HA -0.175 4.165 4.340 0.001 0.000 0.212 93 L C 2.285 179.241 176.870 0.143 0.000 1.105 93 L CA 1.423 56.286 54.840 0.039 0.000 0.775 93 L CB -0.987 41.027 42.059 -0.076 0.000 0.913 93 L HN 0.204 nan 8.230 nan 0.000 0.440 94 L N -1.540 119.796 121.223 0.188 0.000 2.217 94 L HA -0.098 4.242 4.340 0.001 0.000 0.211 94 L C 2.183 179.195 176.870 0.236 0.000 1.107 94 L CA 1.093 56.050 54.840 0.195 0.000 0.783 94 L CB -0.754 41.412 42.059 0.179 0.000 0.919 94 L HN 0.159 nan 8.230 nan 0.000 0.442 95 L N -1.000 120.335 121.223 0.186 0.000 2.179 95 L HA -0.089 4.252 4.340 0.001 0.000 0.208 95 L C 2.127 179.087 176.870 0.151 0.000 1.096 95 L CA 1.379 56.305 54.840 0.143 0.000 0.779 95 L CB -0.719 41.394 42.059 0.091 0.000 0.922 95 L HN 0.224 nan 8.230 nan 0.000 0.443 96 D N -0.712 119.823 120.400 0.225 0.000 2.084 96 D HA -0.178 4.463 4.640 0.001 0.000 0.194 96 D C 2.177 178.721 176.300 0.406 0.000 0.990 96 D CA 1.094 55.298 54.000 0.340 0.000 0.826 96 D CB 0.066 41.144 40.800 0.463 0.000 0.971 96 D HN 0.116 nan 8.370 nan 0.000 0.453 97 L N 0.946 122.430 121.223 0.434 0.000 2.079 97 L HA -0.107 4.234 4.340 0.001 0.000 0.210 97 L C 2.388 179.459 176.870 0.336 0.000 1.081 97 L CA 1.255 56.401 54.840 0.511 0.000 0.752 97 L CB -1.195 41.230 42.059 0.610 0.000 0.896 97 L HN -0.057 nan 8.230 nan 0.000 0.433 98 A N -1.347 121.626 122.820 0.254 0.000 1.929 98 A HA -0.093 4.228 4.320 0.001 0.000 0.216 98 A C 2.326 179.824 177.584 -0.142 0.000 1.176 98 A CA 1.074 53.056 52.037 -0.092 0.000 0.628 98 A CB -0.489 18.572 19.000 0.103 0.000 0.816 98 A HN 0.365 nan 8.150 nan 0.000 0.444 99 L N -1.085 120.121 121.223 -0.029 0.000 2.056 99 L HA -0.144 4.197 4.340 0.001 0.000 0.207 99 L C 2.561 179.459 176.870 0.047 0.000 1.078 99 L CA 1.180 55.962 54.840 -0.095 0.000 0.749 99 L CB -0.494 41.354 42.059 -0.351 0.000 0.901 99 L HN 0.480 nan 8.230 nan 0.000 0.433 100 L N -0.465 120.912 121.223 0.257 0.000 1.971 100 L HA -0.220 4.120 4.340 0.001 0.000 0.215 100 L C 2.280 179.133 176.870 -0.028 0.000 1.072 100 L CA 1.764 56.760 54.840 0.260 0.000 0.758 100 L CB -0.384 41.825 42.059 0.250 0.000 0.889 100 L HN -0.082 nan 8.230 nan 0.000 0.433 101 V N -0.428 119.349 119.914 -0.230 0.000 3.041 101 V HA -0.105 4.015 4.120 0.001 0.000 0.260 101 V C 0.614 176.476 176.094 -0.387 0.000 1.105 101 V CA 1.184 63.192 62.300 -0.486 0.000 1.125 101 V CB -0.699 30.561 31.823 -0.938 0.000 0.730 101 V HN 0.796 nan 8.190 nan 0.000 0.479 102 D N 0.083 120.310 120.400 -0.287 0.000 2.778 102 D HA -0.146 4.495 4.640 0.001 0.000 0.246 102 D C 0.118 176.267 176.300 -0.253 0.000 1.107 102 D CA 0.587 54.460 54.000 -0.211 0.000 0.732 102 D CB -0.744 39.967 40.800 -0.150 0.000 1.055 102 D HN 0.489 nan 8.370 nan 0.000 0.429 103 A N 1.218 123.844 122.820 -0.323 0.000 2.313 103 A HA 0.412 4.732 4.320 0.001 0.000 0.261 103 A C 0.418 177.940 177.584 -0.104 0.000 1.090 103 A CA -0.302 51.572 52.037 -0.272 0.000 0.807 103 A CB 0.613 19.382 19.000 -0.385 0.000 1.055 103 A HN 0.282 nan 8.150 nan 0.000 0.492 104 D N 0.352 120.729 120.400 -0.039 0.000 2.372 104 D HA 0.155 4.796 4.640 0.001 0.000 0.243 104 D C 1.101 177.415 176.300 0.025 0.000 1.121 104 D CA 0.168 54.167 54.000 -0.001 0.000 0.898 104 D CB 0.812 41.625 40.800 0.022 0.000 1.202 104 D HN 0.569 nan 8.370 nan 0.000 0.428 105 Q N 0.894 120.705 119.800 0.019 0.000 2.291 105 Q HA -0.084 4.257 4.340 0.001 0.000 0.206 105 Q C 1.837 177.866 176.000 0.047 0.000 0.976 105 Q CA 1.125 56.945 55.803 0.029 0.000 0.875 105 Q CB 0.060 28.809 28.738 0.018 0.000 0.927 105 Q HN 0.640 nan 8.270 nan 0.000 0.450 106 G N 0.081 108.911 108.800 0.050 0.000 2.394 106 G HA2 -0.249 3.712 3.960 0.001 0.000 0.214 106 G HA3 -0.249 3.712 3.960 0.001 0.000 0.214 106 G C 1.406 176.360 174.900 0.091 0.000 1.176 106 G CA 1.191 46.328 45.100 0.061 0.000 0.786 106 G HN 0.365 nan 8.290 nan 0.000 0.533 107 T N 0.449 115.072 114.554 0.115 0.000 2.867 107 T HA -0.004 4.346 4.350 0.001 0.000 0.268 107 T C 2.437 177.249 174.700 0.186 0.000 1.057 107 T CA 1.029 63.230 62.100 0.169 0.000 1.136 107 T CB -0.257 68.745 68.868 0.223 0.000 0.874 107 T HN 0.247 nan 8.240 nan 0.000 0.466 108 I N 0.845 121.514 120.570 0.165 0.000 2.226 108 I HA -0.063 4.107 4.170 0.001 0.000 0.245 108 I C 2.354 178.545 176.117 0.123 0.000 1.100 108 I CA 0.803 62.199 61.300 0.161 0.000 1.374 108 I CB -0.435 37.636 38.000 0.118 0.000 1.057 108 I HN 0.291 nan 8.210 nan 0.000 0.413 109 L N 1.315 122.596 121.223 0.096 0.000 2.201 109 L HA -0.061 4.280 4.340 0.001 0.000 0.212 109 L C 2.436 179.353 176.870 0.078 0.000 1.105 109 L CA 1.887 56.772 54.840 0.074 0.000 0.775 109 L CB -0.988 41.104 42.059 0.056 0.000 0.913 109 L HN 0.159 nan 8.230 nan 0.000 0.440 110 A N -0.712 122.171 122.820 0.105 0.000 1.854 110 A HA -0.095 4.226 4.320 0.001 0.000 0.214 110 A C 2.083 179.757 177.584 0.150 0.000 1.192 110 A CA 1.601 53.710 52.037 0.120 0.000 0.611 110 A CB -0.743 18.372 19.000 0.191 0.000 0.832 110 A HN 0.382 nan 8.150 nan 0.000 0.442 111 L N -0.234 121.091 121.223 0.171 0.000 2.017 111 L HA -0.119 4.222 4.340 0.001 0.000 0.208 111 L C 2.626 179.569 176.870 0.122 0.000 1.073 111 L CA 1.438 56.368 54.840 0.152 0.000 0.745 111 L CB -1.053 41.068 42.059 0.104 0.000 0.894 111 L HN 0.205 nan 8.230 nan 0.000 0.432 112 V N -0.340 119.638 119.914 0.106 0.000 2.427 112 V HA -0.181 3.939 4.120 0.001 0.000 0.248 112 V C 2.534 178.663 176.094 0.058 0.000 1.051 112 V CA 1.729 64.080 62.300 0.086 0.000 1.048 112 V CB -1.302 30.568 31.823 0.079 0.000 0.666 112 V HN 0.567 nan 8.190 nan 0.000 0.456 113 G N -0.480 108.350 108.800 0.050 0.000 2.408 113 G HA2 -0.159 3.801 3.960 0.001 0.000 0.217 113 G HA3 -0.159 3.801 3.960 0.001 0.000 0.217 113 G C 1.722 176.627 174.900 0.009 0.000 1.150 113 G CA 0.964 46.076 45.100 0.020 0.000 0.776 113 G HN 0.598 nan 8.290 nan 0.000 0.542 114 A N 0.459 123.297 122.820 0.029 0.000 1.929 114 A HA -0.009 4.311 4.320 0.001 0.000 0.216 114 A C 2.071 179.687 177.584 0.053 0.000 1.176 114 A CA 1.853 53.905 52.037 0.025 0.000 0.628 114 A CB -0.390 18.666 19.000 0.092 0.000 0.816 114 A HN 0.365 nan 8.150 nan 0.000 0.444 115 D N -0.140 120.308 120.400 0.080 0.000 2.117 115 D HA -0.094 4.547 4.640 0.001 0.000 0.198 115 D C 2.054 178.366 176.300 0.021 0.000 0.982 115 D CA 1.483 55.534 54.000 0.084 0.000 0.828 115 D CB -0.263 40.611 40.800 0.124 0.000 0.967 115 D HN 0.342 nan 8.370 nan 0.000 0.464 116 G N 1.160 109.962 108.800 0.003 0.000 2.442 116 G HA2 -0.203 3.758 3.960 0.001 0.000 0.219 116 G HA3 -0.203 3.758 3.960 0.001 0.000 0.219 116 G C 1.946 176.827 174.900 -0.032 0.000 1.141 116 G CA 0.443 45.523 45.100 -0.033 0.000 0.763 116 G HN 0.346 nan 8.290 nan 0.000 0.554 117 I N 0.337 120.896 120.570 -0.019 0.000 2.394 117 I HA -0.113 4.057 4.170 0.001 0.000 0.251 117 I C 2.718 178.828 176.117 -0.013 0.000 1.136 117 I CA 0.974 62.263 61.300 -0.018 0.000 1.425 117 I CB -0.162 37.827 38.000 -0.018 0.000 1.079 117 I HN 0.243 nan 8.210 nan 0.000 0.425 118 M N 0.661 120.256 119.600 -0.009 0.000 2.175 118 M HA -0.182 4.298 4.480 0.001 0.000 0.264 118 M C 2.133 178.423 176.300 -0.016 0.000 1.063 118 M CA 1.832 57.120 55.300 -0.020 0.000 1.119 118 M CB 0.179 32.776 32.600 -0.006 0.000 1.377 118 M HN 0.071 nan 8.290 nan 0.000 0.415 119 I N 0.148 120.717 120.570 -0.002 0.000 2.235 119 I HA -0.044 4.127 4.170 0.001 0.000 0.241 119 I C 2.704 178.855 176.117 0.057 0.000 1.085 119 I CA 1.513 62.852 61.300 0.065 0.000 1.378 119 I CB -2.204 35.825 38.000 0.047 0.000 1.076 119 I HN 0.364 nan 8.210 nan 0.000 0.415 120 G N 0.373 109.158 108.800 -0.025 0.000 2.446 120 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 120 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 120 G C 1.719 176.526 174.900 -0.156 0.000 1.168 120 G CA 1.555 46.602 45.100 -0.089 0.000 0.771 120 G HN 0.296 nan 8.290 nan 0.000 0.551 121 T N 0.629 115.119 114.554 -0.106 0.000 2.788 121 T HA -0.029 4.322 4.350 0.001 0.000 0.268 121 T C 2.431 177.065 174.700 -0.111 0.000 1.044 121 T CA 1.589 63.632 62.100 -0.096 0.000 1.139 121 T CB -0.422 68.503 68.868 0.095 0.000 0.867 121 T HN 0.368 nan 8.240 nan 0.000 0.454 122 G N 0.723 109.485 108.800 -0.063 0.000 2.448 122 G HA2 -0.058 3.903 3.960 0.001 0.000 0.218 122 G HA3 -0.058 3.903 3.960 0.001 0.000 0.218 122 G C 1.467 176.272 174.900 -0.160 0.000 1.135 122 G CA 0.418 45.480 45.100 -0.063 0.000 0.784 122 G HN 0.428 nan 8.290 nan 0.000 0.543 123 L N 0.856 121.926 121.223 -0.256 0.000 2.095 123 L HA 0.131 4.471 4.340 0.001 0.000 0.204 123 L C 2.776 179.370 176.870 -0.460 0.000 1.080 123 L CA 1.248 55.743 54.840 -0.574 0.000 0.759 123 L CB -0.522 41.342 42.059 -0.325 0.000 0.914 123 L HN 0.040 nan 8.230 nan 0.000 0.439 124 V N 0.432 120.064 119.914 -0.471 0.000 2.392 124 V HA -0.215 3.905 4.120 0.001 0.000 0.249 124 V C 2.629 178.409 176.094 -0.524 0.000 1.059 124 V CA 1.736 63.651 62.300 -0.642 0.000 1.051 124 V CB -1.698 29.399 31.823 -1.211 0.000 0.658 124 V HN 0.629 nan 8.190 nan 0.000 0.455 125 G N -0.290 108.304 108.800 -0.342 0.000 2.421 125 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 125 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 125 G C 1.780 176.732 174.900 0.087 0.000 1.171 125 G CA 1.014 46.110 45.100 -0.007 0.000 0.775 125 G HN 0.611 nan 8.290 nan 0.000 0.543 126 A N 0.429 123.283 122.820 0.057 0.000 1.933 126 A HA 0.106 4.427 4.320 0.001 0.000 0.218 126 A C 2.322 179.898 177.584 -0.013 0.000 1.175 126 A CA 1.276 53.367 52.037 0.091 0.000 0.628 126 A CB -0.315 18.642 19.000 -0.073 0.000 0.814 126 A HN 0.376 nan 8.150 nan 0.000 0.444 127 L N -0.367 120.798 121.223 -0.097 0.000 2.558 127 L HA 0.039 4.380 4.340 0.001 0.000 0.225 127 L C 0.349 177.208 176.870 -0.019 0.000 1.128 127 L CA -0.073 54.729 54.840 -0.064 0.000 0.868 127 L CB -0.494 41.486 42.059 -0.132 0.000 1.006 127 L HN 0.081 nan 8.230 nan 0.000 0.454 128 T N 1.084 115.629 114.554 -0.015 0.000 2.784 128 T HA 0.016 4.367 4.350 0.001 0.000 0.291 128 T C 1.143 175.909 174.700 0.110 0.000 0.942 128 T CA 0.163 62.303 62.100 0.067 0.000 1.161 128 T CB 0.687 69.650 68.868 0.158 0.000 0.885 128 T HN 0.230 nan 8.240 nan 0.000 0.534 129 K N 1.782 122.268 120.400 0.142 0.000 2.432 129 K HA 0.077 4.398 4.320 0.001 0.000 0.196 129 K C 0.326 177.044 176.600 0.197 0.000 1.038 129 K CA 0.279 56.677 56.287 0.184 0.000 0.986 129 K CB 0.353 32.933 32.500 0.133 0.000 0.782 129 K HN 0.330 nan 8.250 nan 0.000 0.485 130 V N 2.451 122.461 119.914 0.160 0.000 2.320 130 V HA -0.006 4.114 4.120 0.001 0.000 0.265 130 V C 0.659 176.809 176.094 0.093 0.000 1.048 130 V CA -0.534 61.805 62.300 0.065 0.000 0.865 130 V CB 0.155 31.906 31.823 -0.120 0.000 1.043 130 V HN 0.189 nan 8.190 nan 0.000 0.474 131 Y N 4.515 124.860 120.300 0.074 0.000 2.062 131 Y HA -0.365 4.186 4.550 0.001 0.000 0.276 131 Y C 2.689 178.684 175.900 0.157 0.000 1.189 131 Y CA 2.567 60.730 58.100 0.106 0.000 1.130 131 Y CB -0.223 38.381 38.460 0.241 0.000 0.959 131 Y HN 0.638 nan 8.280 nan 0.000 0.499 132 S N -0.875 114.850 115.700 0.041 0.000 2.359 132 S HA -0.260 4.210 4.470 0.001 0.000 0.222 132 S C 1.994 176.718 174.600 0.206 0.000 1.038 132 S CA 1.745 59.989 58.200 0.073 0.000 1.051 132 S CB -0.889 62.310 63.200 -0.002 0.000 0.944 132 S HN 0.564 nan 8.310 nan 0.000 0.433 133 Y N 2.020 122.376 120.300 0.093 0.000 2.139 133 Y HA -0.098 4.452 4.550 0.001 0.000 0.282 133 Y C 2.540 178.500 175.900 0.099 0.000 1.179 133 Y CA 1.244 59.393 58.100 0.081 0.000 1.161 133 Y CB -1.178 37.363 38.460 0.136 0.000 0.970 133 Y HN 0.355 nan 8.280 nan 0.000 0.511 134 R N -1.110 119.498 120.500 0.180 0.000 2.244 134 R HA -0.229 4.112 4.340 0.001 0.000 0.252 134 R C 1.844 178.100 176.300 -0.073 0.000 1.177 134 R CA 1.766 57.883 56.100 0.028 0.000 1.004 134 R CB -0.700 29.400 30.300 -0.333 0.000 0.873 134 R HN 0.283 nan 8.270 nan 0.000 0.469 135 F N -0.888 119.149 119.950 0.147 0.000 2.569 135 F HA -0.023 4.505 4.527 0.001 0.000 0.295 135 F C 2.193 178.101 175.800 0.181 0.000 1.115 135 F CA 0.349 58.448 58.000 0.164 0.000 1.450 135 F CB -0.139 38.875 39.000 0.023 0.000 1.107 135 F HN -0.239 nan 8.300 nan 0.000 0.563 136 V N -1.080 118.936 119.914 0.170 0.000 2.270 136 V HA -0.293 3.827 4.120 0.001 0.000 0.245 136 V C 1.984 177.990 176.094 -0.147 0.000 1.043 136 V CA 1.734 63.986 62.300 -0.080 0.000 1.014 136 V CB -0.899 30.689 31.823 -0.392 0.000 0.645 136 V HN 0.397 nan 8.190 nan 0.000 0.447 137 W N -1.102 120.214 121.300 0.026 0.000 2.350 137 W HA -0.202 4.458 4.660 0.001 0.000 0.289 137 W C 2.448 178.902 176.519 -0.108 0.000 1.215 137 W CA 1.071 58.381 57.345 -0.059 0.000 1.236 137 W CB -0.544 28.865 29.460 -0.084 0.000 1.130 137 W HN 0.387 nan 8.180 nan 0.000 0.541 138 W N 1.165 122.414 121.300 -0.086 0.000 2.358 138 W HA -0.174 4.487 4.660 0.002 0.000 0.303 138 W C 2.337 178.804 176.519 -0.087 0.000 1.208 138 W CA 2.751 59.931 57.345 -0.274 0.000 1.274 138 W CB -0.621 28.630 29.460 -0.350 0.000 1.138 138 W HN -0.141 nan 8.180 nan 0.000 0.515 139 A N 0.416 123.284 122.820 0.079 0.000 1.898 139 A HA -0.156 4.164 4.320 0.001 0.000 0.216 139 A C 2.023 179.487 177.584 -0.200 0.000 1.181 139 A CA 1.916 53.893 52.037 -0.100 0.000 0.620 139 A CB -0.956 18.106 19.000 0.103 0.000 0.819 139 A HN 0.392 nan 8.150 nan 0.000 0.442 140 I N -0.852 119.642 120.570 -0.127 0.000 2.353 140 I HA -0.165 4.006 4.170 0.001 0.000 0.248 140 I C 2.760 178.813 176.117 -0.107 0.000 1.119 140 I CA 1.367 62.608 61.300 -0.099 0.000 1.417 140 I CB -0.202 37.769 38.000 -0.049 0.000 1.078 140 I HN 0.403 nan 8.210 nan 0.000 0.421 141 S N 0.195 115.808 115.700 -0.144 0.000 2.383 141 S HA -0.149 4.322 4.470 0.001 0.000 0.227 141 S C 1.997 176.446 174.600 -0.252 0.000 1.026 141 S CA 2.055 60.151 58.200 -0.175 0.000 0.981 141 S CB -0.203 62.869 63.200 -0.214 0.000 0.818 141 S HN 0.416 nan 8.310 nan 0.000 0.472 142 T N 1.586 115.879 114.554 -0.436 0.000 2.942 142 T HA 0.234 4.584 4.350 0.001 0.000 0.265 142 T C 2.063 176.628 174.700 -0.226 0.000 1.062 142 T CA 0.887 62.732 62.100 -0.424 0.000 1.139 142 T CB -0.442 67.955 68.868 -0.785 0.000 0.883 142 T HN 0.466 nan 8.240 nan 0.000 0.468 143 A N 1.693 124.396 122.820 -0.194 0.000 1.902 143 A HA 0.169 4.490 4.320 0.001 0.000 0.217 143 A C 2.603 180.169 177.584 -0.029 0.000 1.181 143 A CA 1.703 53.681 52.037 -0.098 0.000 0.623 143 A CB -1.015 17.928 19.000 -0.095 0.000 0.818 143 A HN 0.494 nan 8.150 nan 0.000 0.443 144 A N -0.943 121.855 122.820 -0.037 0.000 2.015 144 A HA -0.023 4.298 4.320 0.001 0.000 0.219 144 A C 2.193 179.830 177.584 0.088 0.000 1.163 144 A CA 1.621 53.672 52.037 0.024 0.000 0.646 144 A CB -0.466 18.528 19.000 -0.010 0.000 0.806 144 A HN 0.622 nan 8.150 nan 0.000 0.448 145 M N -0.663 118.960 119.600 0.038 0.000 2.236 145 M HA 0.015 4.496 4.480 0.001 0.000 0.266 145 M C 1.719 178.065 176.300 0.076 0.000 1.070 145 M CA 1.307 56.658 55.300 0.086 0.000 1.137 145 M CB -0.220 32.416 32.600 0.058 0.000 1.378 145 M HN 0.395 nan 8.290 nan 0.000 0.426 146 L N -0.619 120.634 121.223 0.050 0.000 2.046 146 L HA -0.233 4.108 4.340 0.001 0.000 0.208 146 L C 2.540 179.465 176.870 0.092 0.000 1.077 146 L CA 1.456 56.330 54.840 0.056 0.000 0.747 146 L CB -0.996 41.082 42.059 0.031 0.000 0.896 146 L HN 0.372 nan 8.230 nan 0.000 0.432 147 Y N 0.599 120.899 120.300 -0.000 0.000 2.274 147 Y HA -0.219 4.332 4.550 0.001 0.000 0.290 147 Y C 2.319 178.244 175.900 0.041 0.000 1.145 147 Y CA 1.413 59.512 58.100 -0.001 0.000 1.203 147 Y CB -0.045 38.390 38.460 -0.041 0.000 0.984 147 Y HN 0.032 nan 8.280 nan 0.000 0.533 148 I N -0.442 120.148 120.570 0.032 0.000 2.286 148 I HA -0.275 3.895 4.170 0.001 0.000 0.245 148 I C 2.033 178.017 176.117 -0.222 0.000 1.104 148 I CA 1.064 62.309 61.300 -0.091 0.000 1.397 148 I CB -0.306 37.699 38.000 0.008 0.000 1.072 148 I HN 0.213 nan 8.210 nan 0.000 0.417 149 L N -0.642 120.492 121.223 -0.149 0.000 2.275 149 L HA -0.211 4.130 4.340 0.001 0.000 0.215 149 L C 2.540 179.374 176.870 -0.060 0.000 1.119 149 L CA 1.005 55.744 54.840 -0.168 0.000 0.790 149 L CB -0.678 41.314 42.059 -0.111 0.000 0.919 149 L HN 0.259 nan 8.230 nan 0.000 0.443 150 Y N 0.906 121.131 120.300 -0.125 0.000 2.109 150 Y HA -0.228 4.323 4.550 0.001 0.000 0.285 150 Y C 2.544 178.465 175.900 0.034 0.000 1.131 150 Y CA 2.037 60.148 58.100 0.018 0.000 1.121 150 Y CB -0.192 38.204 38.460 -0.106 0.000 0.987 150 Y HN -0.001 nan 8.280 nan 0.000 0.495 151 V N -0.480 119.427 119.914 -0.012 0.000 2.809 151 V HA -0.143 3.978 4.120 0.001 0.000 0.256 151 V C 1.898 177.814 176.094 -0.296 0.000 1.080 151 V CA 1.711 63.955 62.300 -0.093 0.000 1.102 151 V CB -0.717 30.993 31.823 -0.188 0.000 0.705 151 V HN 0.528 nan 8.190 nan 0.000 0.475 152 L N -1.848 119.131 121.223 -0.407 0.000 2.313 152 L HA 0.119 4.459 4.340 0.001 0.000 0.214 152 L C 2.121 178.901 176.870 -0.149 0.000 1.119 152 L CA 1.495 56.009 54.840 -0.544 0.000 0.809 152 L CB -0.033 41.727 42.059 -0.499 0.000 0.933 152 L HN 0.474 nan 8.230 nan 0.000 0.449 153 F N -1.192 118.579 119.950 -0.298 0.000 2.315 153 F HA 0.020 4.547 4.527 0.001 0.000 0.284 153 F C 1.704 177.210 175.800 -0.490 0.000 1.049 153 F CA 0.996 58.742 58.000 -0.423 0.000 1.323 153 F CB -0.035 38.565 39.000 -0.667 0.000 1.113 153 F HN -0.117 nan 8.300 nan 0.000 0.544 154 F N -0.286 119.654 119.950 -0.016 0.000 2.569 154 F HA 0.245 4.772 4.527 0.001 0.000 0.295 154 F C 2.364 178.134 175.800 -0.049 0.000 1.115 154 F CA 0.878 58.822 58.000 -0.094 0.000 1.450 154 F CB -0.891 37.909 39.000 -0.333 0.000 1.107 154 F HN 0.043 nan 8.300 nan 0.000 0.563 155 G N -0.576 108.303 108.800 0.132 0.000 2.497 155 G HA2 -0.101 3.860 3.960 0.001 0.000 0.210 155 G HA3 -0.101 3.860 3.960 0.001 0.000 0.210 155 G C 1.434 176.479 174.900 0.243 0.000 1.177 155 G CA 0.204 45.411 45.100 0.179 0.000 0.822 155 G HN 0.099 nan 8.290 nan 0.000 0.550 156 F N 2.162 122.072 119.950 -0.067 0.000 2.186 156 F HA 0.009 4.537 4.527 0.001 0.000 0.299 156 F C 3.020 178.577 175.800 -0.405 0.000 1.090 156 F CA 1.208 59.078 58.000 -0.217 0.000 1.307 156 F CB -1.105 37.856 39.000 -0.063 0.000 1.019 156 F HN 0.043 nan 8.300 nan 0.000 0.489 157 T N -0.608 113.962 114.554 0.026 0.000 2.607 157 T HA -0.203 4.147 4.350 0.001 0.000 0.267 157 T C 2.302 176.929 174.700 -0.121 0.000 1.049 157 T CA 2.016 64.096 62.100 -0.034 0.000 1.162 157 T CB -0.598 68.186 68.868 -0.140 0.000 0.863 157 T HN 0.163 nan 8.240 nan 0.000 0.424 158 S N 0.668 116.326 115.700 -0.070 0.000 2.400 158 S HA -0.109 4.362 4.470 0.001 0.000 0.232 158 S C 2.024 176.563 174.600 -0.102 0.000 1.025 158 S CA 1.250 59.416 58.200 -0.056 0.000 0.993 158 S CB -0.239 62.958 63.200 -0.005 0.000 0.808 158 S HN 0.361 nan 8.310 nan 0.000 0.478 159 K N 1.540 121.850 120.400 -0.150 0.000 2.148 159 K HA 0.133 4.453 4.320 0.001 0.000 0.204 159 K C 1.868 178.297 176.600 -0.285 0.000 1.050 159 K CA 1.021 57.179 56.287 -0.215 0.000 0.942 159 K CB -0.318 32.006 32.500 -0.294 0.000 0.724 159 K HN 0.290 nan 8.250 nan 0.000 0.446 160 A N -0.032 122.563 122.820 -0.376 0.000 2.072 160 A HA -0.008 4.312 4.320 0.001 0.000 0.216 160 A C 1.758 179.237 177.584 -0.176 0.000 1.156 160 A CA 0.978 52.800 52.037 -0.358 0.000 0.701 160 A CB -0.264 18.431 19.000 -0.509 0.000 0.816 160 A HN 0.209 nan 8.150 nan 0.000 0.458 161 E N 0.628 120.747 120.200 -0.135 0.000 2.150 161 E HA -0.097 4.254 4.350 0.001 0.000 0.193 161 E C 1.893 178.451 176.600 -0.070 0.000 0.985 161 E CA 1.285 57.637 56.400 -0.080 0.000 0.814 161 E CB -0.269 29.394 29.700 -0.061 0.000 0.752 161 E HN 0.636 nan 8.360 nan 0.000 0.466 162 S N -0.380 115.271 115.700 -0.081 0.000 2.859 162 S HA 0.180 4.650 4.470 0.001 0.000 0.245 162 S C 0.529 175.090 174.600 -0.066 0.000 1.008 162 S CA -0.275 57.887 58.200 -0.065 0.000 1.089 162 S CB -0.343 62.820 63.200 -0.062 0.000 0.798 162 S HN -0.034 nan 8.310 nan 0.000 0.477 163 M N 0.837 120.396 119.600 -0.068 0.000 2.719 163 M HA 0.442 4.922 4.480 0.001 0.000 0.291 163 M C -0.036 176.240 176.300 -0.041 0.000 1.264 163 M CA -0.809 54.456 55.300 -0.058 0.000 0.811 163 M CB 1.719 34.272 32.600 -0.079 0.000 1.756 163 M HN 0.223 nan 8.290 nan 0.000 0.464 164 R N 2.871 123.354 120.500 -0.029 0.000 2.537 164 R HA 0.028 4.369 4.340 0.001 0.000 0.281 164 R C -1.580 174.707 176.300 -0.021 0.000 0.988 164 R CA -0.559 55.530 56.100 -0.018 0.000 1.077 164 R CB 0.413 30.709 30.300 -0.007 0.000 0.932 164 R HN 0.289 nan 8.270 nan 0.000 0.409 165 P HA -0.230 nan 4.420 nan 0.000 0.217 165 P C 0.025 177.314 177.300 -0.018 0.000 1.151 165 P CA 1.657 64.746 63.100 -0.018 0.000 0.849 165 P CB 0.091 31.782 31.700 -0.015 0.000 0.787 166 E N -0.352 119.839 120.200 -0.016 0.000 2.110 166 E HA -0.089 4.262 4.350 0.001 0.000 0.193 166 E C 2.146 178.725 176.600 -0.034 0.000 0.988 166 E CA 0.986 57.373 56.400 -0.021 0.000 0.804 166 E CB -0.395 29.300 29.700 -0.009 0.000 0.745 166 E HN 0.149 nan 8.360 nan 0.000 0.458 167 V N 1.310 121.206 119.914 -0.031 0.000 2.346 167 V HA -0.173 3.948 4.120 0.001 0.000 0.244 167 V C 2.365 178.456 176.094 -0.005 0.000 1.037 167 V CA 1.556 63.834 62.300 -0.037 0.000 1.029 167 V CB -0.681 31.120 31.823 -0.038 0.000 0.663 167 V HN 0.279 nan 8.190 nan 0.000 0.454 168 A N 1.164 123.977 122.820 -0.012 0.000 1.892 168 A HA -0.275 4.046 4.320 0.001 0.000 0.218 168 A C 2.577 180.190 177.584 0.049 0.000 1.188 168 A CA 2.885 54.926 52.037 0.007 0.000 0.631 168 A CB -0.898 18.091 19.000 -0.018 0.000 0.822 168 A HN 0.689 nan 8.150 nan 0.000 0.447 169 S N -1.190 114.514 115.700 0.006 0.000 2.345 169 S HA -0.145 4.326 4.470 0.001 0.000 0.219 169 S C 1.896 176.475 174.600 -0.036 0.000 1.031 169 S CA 1.863 60.054 58.200 -0.016 0.000 0.984 169 S CB -1.401 61.781 63.200 -0.030 0.000 0.874 169 S HN 0.484 nan 8.310 nan 0.000 0.451 170 T N 1.919 116.445 114.554 -0.047 0.000 2.737 170 T HA -0.103 4.248 4.350 0.001 0.000 0.269 170 T C 1.288 175.926 174.700 -0.104 0.000 1.040 170 T CA 1.700 63.741 62.100 -0.100 0.000 1.142 170 T CB -0.691 68.097 68.868 -0.133 0.000 0.861 170 T HN 0.474 nan 8.240 nan 0.000 0.456 171 F N 2.514 122.379 119.950 -0.142 0.000 2.102 171 F HA -0.101 4.427 4.527 0.002 0.000 0.298 171 F C 2.114 177.840 175.800 -0.123 0.000 1.105 171 F CA 1.186 59.114 58.000 -0.121 0.000 1.239 171 F CB -0.188 38.754 39.000 -0.096 0.000 0.991 171 F HN -0.123 nan 8.300 nan 0.000 0.474 172 K N 0.570 120.875 120.400 -0.159 0.000 2.044 172 K HA -0.160 4.161 4.320 0.001 0.000 0.210 172 K C 2.210 178.634 176.600 -0.293 0.000 1.049 172 K CA 1.738 57.876 56.287 -0.248 0.000 0.927 172 K CB -1.333 31.101 32.500 -0.109 0.000 0.713 172 K HN 0.292 nan 8.250 nan 0.000 0.443 173 V N 2.286 122.069 119.914 -0.219 0.000 2.220 173 V HA -0.261 3.860 4.120 0.001 0.000 0.246 173 V C 2.596 178.550 176.094 -0.233 0.000 1.049 173 V CA 1.807 63.995 62.300 -0.187 0.000 1.003 173 V CB -0.706 31.022 31.823 -0.159 0.000 0.634 173 V HN 0.196 nan 8.190 nan 0.000 0.444 174 L N -0.320 120.711 121.223 -0.320 0.000 2.081 174 L HA -0.248 4.093 4.340 0.001 0.000 0.212 174 L C 2.768 179.481 176.870 -0.261 0.000 1.080 174 L CA 2.075 56.721 54.840 -0.323 0.000 0.754 174 L CB -0.732 41.042 42.059 -0.475 0.000 0.893 174 L HN 0.332 nan 8.230 nan 0.000 0.433 175 R N 0.503 120.671 120.500 -0.552 0.000 2.080 175 R HA -0.183 4.158 4.340 0.001 0.000 0.236 175 R C 2.147 178.299 176.300 -0.246 0.000 1.137 175 R CA 1.980 57.742 56.100 -0.563 0.000 0.943 175 R CB -0.167 29.612 30.300 -0.868 0.000 0.846 175 R HN 0.430 nan 8.270 nan 0.000 0.431 176 N N 0.270 118.858 118.700 -0.188 0.000 2.084 176 N HA -0.135 4.606 4.740 0.001 0.000 0.190 176 N C 1.922 177.425 175.510 -0.011 0.000 1.030 176 N CA 1.485 54.504 53.050 -0.052 0.000 0.849 176 N CB -0.480 37.979 38.487 -0.046 0.000 1.012 176 N HN 0.079 nan 8.380 nan 0.000 0.423 177 V N 1.451 121.361 119.914 -0.007 0.000 2.324 177 V HA -0.248 3.873 4.120 0.001 0.000 0.250 177 V C 2.703 178.890 176.094 0.156 0.000 1.060 177 V CA 2.320 64.671 62.300 0.085 0.000 1.042 177 V CB -1.304 30.586 31.823 0.112 0.000 0.650 177 V HN 0.566 nan 8.190 nan 0.000 0.450 178 T N -2.294 112.323 114.554 0.106 0.000 2.851 178 T HA -0.092 4.259 4.350 0.001 0.000 0.262 178 T C 1.835 176.487 174.700 -0.079 0.000 1.043 178 T CA 1.452 63.565 62.100 0.022 0.000 1.140 178 T CB -0.358 68.319 68.868 -0.318 0.000 0.872 178 T HN 0.211 nan 8.240 nan 0.000 0.446 179 V N 1.599 121.453 119.914 -0.100 0.000 2.332 179 V HA -0.136 3.985 4.120 0.001 0.000 0.248 179 V C 2.952 179.079 176.094 0.054 0.000 1.055 179 V CA 1.630 63.898 62.300 -0.054 0.000 1.038 179 V CB -0.707 31.107 31.823 -0.016 0.000 0.651 179 V HN 0.416 nan 8.190 nan 0.000 0.450 180 V N -0.565 119.393 119.914 0.074 0.000 2.283 180 V HA -0.209 3.912 4.120 0.001 0.000 0.243 180 V C 2.278 178.464 176.094 0.153 0.000 1.039 180 V CA 1.796 64.151 62.300 0.091 0.000 1.016 180 V CB -0.487 31.375 31.823 0.065 0.000 0.650 180 V HN 0.400 nan 8.190 nan 0.000 0.449 181 L N -1.638 119.714 121.223 0.214 0.000 1.994 181 L HA -0.204 4.137 4.340 0.001 0.000 0.208 181 L C 2.515 179.632 176.870 0.411 0.000 1.071 181 L CA 2.097 57.104 54.840 0.278 0.000 0.745 181 L CB -0.602 41.654 42.059 0.328 0.000 0.892 181 L HN 0.385 nan 8.230 nan 0.000 0.431 182 W N 0.479 121.853 121.300 0.124 0.000 2.321 182 W HA -0.234 4.427 4.660 0.001 0.000 0.306 182 W C 2.914 179.519 176.519 0.143 0.000 1.217 182 W CA 1.613 59.005 57.345 0.078 0.000 1.257 182 W CB -1.111 28.311 29.460 -0.062 0.000 1.145 182 W HN 0.247 nan 8.180 nan 0.000 0.509 183 S N -0.708 115.188 115.700 0.326 0.000 2.660 183 S HA 0.257 4.727 4.470 0.001 0.000 0.228 183 S C 1.592 176.312 174.600 0.200 0.000 0.966 183 S CA 0.579 58.909 58.200 0.217 0.000 0.940 183 S CB -0.470 62.813 63.200 0.138 0.000 0.773 183 S HN 0.157 nan 8.310 nan 0.000 0.535 184 A N 0.470 123.416 122.820 0.210 0.000 1.997 184 A HA 0.284 4.604 4.320 0.001 0.000 0.212 184 A C 1.663 179.290 177.584 0.072 0.000 1.178 184 A CA 0.169 52.255 52.037 0.082 0.000 0.698 184 A CB -0.683 18.296 19.000 -0.035 0.000 0.842 184 A HN 0.475 nan 8.150 nan 0.000 0.458 185 Y N 1.011 121.363 120.300 0.086 0.000 2.097 185 Y HA -0.123 4.428 4.550 0.002 0.000 0.282 185 Y C -0.178 175.930 175.900 0.346 0.000 1.152 185 Y CA 2.108 60.328 58.100 0.200 0.000 1.136 185 Y CB -1.309 37.118 38.460 -0.056 0.000 0.975 185 Y HN 0.329 nan 8.280 nan 0.000 0.498 186 P HA -0.066 nan 4.420 nan 0.000 0.230 186 P C 1.309 179.068 177.300 0.766 0.000 1.158 186 P CA 1.259 64.730 63.100 0.618 0.000 0.769 186 P CB 0.164 32.013 31.700 0.247 0.000 0.807 187 V N -0.448 119.731 119.914 0.443 0.000 2.575 187 V HA -0.084 4.036 4.120 0.001 0.000 0.242 187 V C 2.736 178.947 176.094 0.195 0.000 1.045 187 V CA 1.001 63.483 62.300 0.303 0.000 1.065 187 V CB -0.688 31.243 31.823 0.180 0.000 0.717 187 V HN -0.087 nan 8.190 nan 0.000 0.467 188 V N -0.921 119.050 119.914 0.095 0.000 2.358 188 V HA -0.258 3.862 4.120 0.001 0.000 0.246 188 V C 2.002 178.135 176.094 0.065 0.000 1.047 188 V CA 2.261 64.490 62.300 -0.118 0.000 1.035 188 V CB -0.625 30.831 31.823 -0.611 0.000 0.658 188 V HN 0.765 nan 8.190 nan 0.000 0.452 189 W N 0.325 121.747 121.300 0.202 0.000 2.333 189 W HA -0.256 4.405 4.660 0.002 0.000 0.316 189 W C 2.260 178.890 176.519 0.185 0.000 1.215 189 W CA 1.951 59.528 57.345 0.387 0.000 1.278 189 W CB -0.399 29.421 29.460 0.600 0.000 1.154 189 W HN 0.183 nan 8.180 nan 0.000 0.486 190 L N 1.468 123.009 121.223 0.528 0.000 2.043 190 L HA -0.227 4.114 4.340 0.001 0.000 0.212 190 L C 2.347 179.253 176.870 0.060 0.000 1.075 190 L CA 2.549 57.495 54.840 0.178 0.000 0.752 190 L CB -1.028 40.979 42.059 -0.086 0.000 0.891 190 L HN 0.369 nan 8.230 nan 0.000 0.432 191 I N -3.728 116.876 120.570 0.055 0.000 3.226 191 I HA 0.271 4.441 4.170 0.001 0.000 0.277 191 I C 1.371 177.487 176.117 -0.002 0.000 1.243 191 I CA 0.358 61.672 61.300 0.023 0.000 1.459 191 I CB -1.064 36.944 38.000 0.013 0.000 1.093 191 I HN 0.147 nan 8.210 nan 0.000 0.453 192 G N 1.322 110.102 108.800 -0.033 0.000 2.611 192 G HA2 0.147 4.108 3.960 0.001 0.000 0.273 192 G HA3 0.147 4.108 3.960 0.001 0.000 0.273 192 G C 1.037 175.907 174.900 -0.049 0.000 1.305 192 G CA 0.288 45.367 45.100 -0.036 0.000 1.010 192 G HN 0.387 nan 8.290 nan 0.000 0.509 193 S N -1.537 114.168 115.700 0.007 0.000 2.442 193 S HA -0.097 4.374 4.470 0.001 0.000 0.236 193 S C 1.649 176.292 174.600 0.071 0.000 1.007 193 S CA 1.684 59.924 58.200 0.066 0.000 0.965 193 S CB -0.204 63.054 63.200 0.096 0.000 0.773 193 S HN 0.678 nan 8.310 nan 0.000 0.504 194 E N 1.164 121.229 120.200 -0.225 0.000 2.274 194 E HA 0.181 4.532 4.350 0.001 0.000 0.194 194 E C 1.336 177.311 176.600 -1.041 0.000 0.996 194 E CA 0.637 56.697 56.400 -0.566 0.000 0.840 194 E CB -0.059 29.114 29.700 -0.878 0.000 0.772 194 E HN 0.706 nan 8.360 nan 0.000 0.491 195 G N 0.396 108.692 108.800 -0.841 0.000 3.302 195 G HA2 0.477 4.438 3.960 0.001 0.000 0.170 195 G HA3 0.477 4.438 3.960 0.001 0.000 0.170 195 G C -0.756 174.258 174.900 0.189 0.000 1.119 195 G CA -0.204 44.540 45.100 -0.593 0.000 0.826 195 G HN 0.119 nan 8.290 nan 0.000 0.646 196 A N 0.646 123.731 122.820 0.442 0.000 2.897 196 A HA 0.493 4.814 4.320 0.001 0.000 0.287 196 A C 1.163 178.862 177.584 0.193 0.000 1.748 196 A CA 0.446 52.717 52.037 0.391 0.000 1.397 196 A CB -1.196 17.915 19.000 0.185 0.000 1.049 196 A HN 1.504 nan 8.150 nan 0.000 0.592 197 G N 1.280 110.197 108.800 0.194 0.000 2.118 197 G HA2 0.207 4.167 3.960 0.001 0.000 0.268 197 G HA3 0.207 4.167 3.960 0.001 0.000 0.268 197 G C 0.459 175.396 174.900 0.062 0.000 1.006 197 G CA 0.118 45.278 45.100 0.101 0.000 1.066 197 G HN 0.737 nan 8.290 nan 0.000 0.388 198 I N 1.682 122.276 120.570 0.041 0.000 4.624 198 I HA 0.132 4.302 4.170 0.001 0.000 0.327 198 I C 0.053 176.180 176.117 0.016 0.000 1.295 198 I CA 0.194 61.509 61.300 0.025 0.000 1.267 198 I CB 0.784 38.796 38.000 0.020 0.000 1.249 198 I HN 0.217 nan 8.210 nan 0.000 0.440 199 V N 3.357 123.280 119.914 0.015 0.000 2.735 199 V HA 0.434 4.555 4.120 0.001 0.000 0.310 199 V C -2.233 173.877 176.094 0.026 0.000 1.061 199 V CA -1.485 60.821 62.300 0.011 0.000 0.913 199 V CB 2.347 34.165 31.823 -0.009 0.000 1.005 199 V HN -0.039 nan 8.190 nan 0.000 0.428 200 P HA 0.169 nan 4.420 nan 0.000 0.276 200 P C 0.721 178.069 177.300 0.080 0.000 1.252 200 P CA -0.369 62.764 63.100 0.054 0.000 0.802 200 P CB 1.253 32.987 31.700 0.057 0.000 1.035 201 L N 1.819 123.104 121.223 0.104 0.000 2.042 201 L HA -0.189 4.152 4.340 0.001 0.000 0.210 201 L C 2.219 179.207 176.870 0.197 0.000 1.076 201 L CA 1.951 56.886 54.840 0.158 0.000 0.749 201 L CB -1.507 40.652 42.059 0.166 0.000 0.893 201 L HN 0.469 nan 8.230 nan 0.000 0.432 202 N N -0.425 118.389 118.700 0.191 0.000 2.094 202 N HA -0.234 4.507 4.740 0.001 0.000 0.191 202 N C 1.760 177.423 175.510 0.256 0.000 1.023 202 N CA 1.891 55.097 53.050 0.261 0.000 0.857 202 N CB 0.039 38.660 38.487 0.224 0.000 1.013 202 N HN 0.367 nan 8.380 nan 0.000 0.426 203 I N 1.545 122.194 120.570 0.133 0.000 2.235 203 I HA -0.152 4.018 4.170 0.001 0.000 0.241 203 I C 2.497 178.599 176.117 -0.026 0.000 1.085 203 I CA 0.882 62.198 61.300 0.026 0.000 1.378 203 I CB -1.593 36.408 38.000 0.003 0.000 1.076 203 I HN 0.303 nan 8.210 nan 0.000 0.415 204 E N 1.048 121.256 120.200 0.013 0.000 2.086 204 E HA -0.271 4.079 4.350 0.001 0.000 0.200 204 E C 1.984 178.619 176.600 0.058 0.000 1.012 204 E CA 2.649 59.038 56.400 -0.018 0.000 0.812 204 E CB 0.080 29.833 29.700 0.088 0.000 0.743 204 E HN 0.417 nan 8.360 nan 0.000 0.453 205 T N 1.938 116.599 114.554 0.179 0.000 2.788 205 T HA -0.129 4.222 4.350 0.001 0.000 0.268 205 T C 1.828 176.586 174.700 0.097 0.000 1.044 205 T CA 0.952 63.189 62.100 0.229 0.000 1.139 205 T CB -0.193 68.831 68.868 0.261 0.000 0.867 205 T HN 0.208 nan 8.240 nan 0.000 0.454 206 L N 0.672 121.824 121.223 -0.119 0.000 2.027 206 L HA -0.035 4.305 4.340 0.001 0.000 0.206 206 L C 2.307 178.985 176.870 -0.321 0.000 1.074 206 L CA 1.483 55.998 54.840 -0.542 0.000 0.745 206 L CB -0.403 41.137 42.059 -0.865 0.000 0.898 206 L HN 0.302 nan 8.230 nan 0.000 0.433 207 L N -1.023 120.051 121.223 -0.250 0.000 1.989 207 L HA -0.282 4.058 4.340 0.001 0.000 0.211 207 L C 2.573 179.323 176.870 -0.200 0.000 1.071 207 L CA 1.390 56.070 54.840 -0.266 0.000 0.749 207 L CB -0.778 41.076 42.059 -0.343 0.000 0.890 207 L HN 0.170 nan 8.230 nan 0.000 0.431 208 F N -0.849 119.067 119.950 -0.057 0.000 2.269 208 F HA -0.213 4.315 4.527 0.002 0.000 0.301 208 F C 2.523 178.382 175.800 0.099 0.000 1.082 208 F CA 1.058 59.066 58.000 0.014 0.000 1.360 208 F CB -0.466 38.639 39.000 0.176 0.000 1.041 208 F HN 0.078 nan 8.300 nan 0.000 0.512 209 M N -0.410 119.337 119.600 0.244 0.000 2.175 209 M HA -0.133 4.348 4.480 0.001 0.000 0.264 209 M C 2.036 178.368 176.300 0.054 0.000 1.063 209 M CA 1.409 56.816 55.300 0.179 0.000 1.119 209 M CB -0.411 32.216 32.600 0.044 0.000 1.377 209 M HN 0.009 nan 8.290 nan 0.000 0.415 210 V N 0.661 120.551 119.914 -0.039 0.000 2.379 210 V HA -0.247 3.874 4.120 0.001 0.000 0.245 210 V C 2.467 178.562 176.094 0.001 0.000 1.044 210 V CA 0.945 63.210 62.300 -0.059 0.000 1.036 210 V CB -0.825 30.922 31.823 -0.127 0.000 0.664 210 V HN 0.338 nan 8.190 nan 0.000 0.453 211 L N 0.086 121.303 121.223 -0.010 0.000 2.056 211 L HA -0.122 4.219 4.340 0.001 0.000 0.207 211 L C 2.241 179.225 176.870 0.189 0.000 1.078 211 L CA 1.832 56.676 54.840 0.006 0.000 0.749 211 L CB -1.528 40.337 42.059 -0.324 0.000 0.901 211 L HN 0.337 nan 8.230 nan 0.000 0.433 212 D N -0.661 119.910 120.400 0.285 0.000 2.097 212 D HA -0.139 4.501 4.640 0.001 0.000 0.195 212 D C 2.408 178.856 176.300 0.247 0.000 0.989 212 D CA 1.045 55.263 54.000 0.363 0.000 0.827 212 D CB -0.168 40.948 40.800 0.528 0.000 0.966 212 D HN 0.081 nan 8.370 nan 0.000 0.456 213 V N 0.807 120.820 119.914 0.166 0.000 2.295 213 V HA -0.235 3.886 4.120 0.001 0.000 0.246 213 V C 2.477 178.652 176.094 0.135 0.000 1.049 213 V CA 1.811 64.179 62.300 0.114 0.000 1.024 213 V CB -0.621 31.223 31.823 0.035 0.000 0.648 213 V HN 0.143 nan 8.190 nan 0.000 0.447 214 S N 0.505 116.278 115.700 0.123 0.000 2.353 214 S HA -0.215 4.256 4.470 0.001 0.000 0.222 214 S C 2.242 176.963 174.600 0.202 0.000 1.035 214 S CA 1.598 59.881 58.200 0.138 0.000 1.025 214 S CB -0.665 62.600 63.200 0.108 0.000 0.902 214 S HN 0.657 nan 8.310 nan 0.000 0.440 215 A N 1.498 124.439 122.820 0.201 0.000 1.902 215 A HA -0.136 4.184 4.320 0.001 0.000 0.217 215 A C 2.093 179.773 177.584 0.160 0.000 1.181 215 A CA 1.672 53.820 52.037 0.184 0.000 0.623 215 A CB -0.382 18.688 19.000 0.115 0.000 0.818 215 A HN 0.462 nan 8.150 nan 0.000 0.443 216 K N -0.883 119.630 120.400 0.188 0.000 2.029 216 K HA 0.061 4.382 4.320 0.001 0.000 0.205 216 K C 1.894 178.691 176.600 0.328 0.000 1.042 216 K CA 1.270 57.688 56.287 0.219 0.000 0.949 216 K CB -0.242 32.394 32.500 0.227 0.000 0.740 216 K HN 0.255 nan 8.250 nan 0.000 0.442 217 V N 0.584 120.682 119.914 0.307 0.000 2.346 217 V HA -0.066 4.055 4.120 0.001 0.000 0.244 217 V C 2.303 178.614 176.094 0.362 0.000 1.037 217 V CA 2.015 64.531 62.300 0.359 0.000 1.029 217 V CB -0.977 30.952 31.823 0.176 0.000 0.663 217 V HN 0.491 nan 8.190 nan 0.000 0.454 218 G N -0.283 108.670 108.800 0.255 0.000 2.459 218 G HA2 -0.339 3.621 3.960 0.001 0.000 0.217 218 G HA3 -0.339 3.621 3.960 0.001 0.000 0.217 218 G C 1.599 176.647 174.900 0.248 0.000 1.183 218 G CA 1.199 46.425 45.100 0.210 0.000 0.776 218 G HN 0.445 nan 8.290 nan 0.000 0.552 219 F N 2.402 122.425 119.950 0.122 0.000 2.091 219 F HA -0.058 4.469 4.527 0.001 0.000 0.299 219 F C 2.623 178.454 175.800 0.053 0.000 1.103 219 F CA 1.931 59.981 58.000 0.084 0.000 1.228 219 F CB -0.511 38.555 39.000 0.111 0.000 0.984 219 F HN 0.130 nan 8.300 nan 0.000 0.477 220 G N 0.650 109.675 108.800 0.375 0.000 2.446 220 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 220 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 220 G C 1.772 176.688 174.900 0.027 0.000 1.168 220 G CA 1.213 46.358 45.100 0.074 0.000 0.771 220 G HN 0.445 nan 8.290 nan 0.000 0.551 221 L N 0.142 121.549 121.223 0.307 0.000 1.989 221 L HA -0.076 4.265 4.340 0.001 0.000 0.211 221 L C 2.918 179.827 176.870 0.064 0.000 1.071 221 L CA 0.977 55.987 54.840 0.283 0.000 0.749 221 L CB -0.455 41.737 42.059 0.221 0.000 0.890 221 L HN 0.204 nan 8.230 nan 0.000 0.431 222 I N -0.489 120.068 120.570 -0.021 0.000 2.113 222 I HA -0.374 3.796 4.170 0.001 0.000 0.242 222 I C 2.547 178.539 176.117 -0.208 0.000 1.064 222 I CA 1.548 62.775 61.300 -0.122 0.000 1.320 222 I CB -0.387 37.500 38.000 -0.189 0.000 1.028 222 I HN 0.256 nan 8.210 nan 0.000 0.406 223 L N 0.790 121.820 121.223 -0.322 0.000 1.988 223 L HA -0.167 4.174 4.340 0.001 0.000 0.207 223 L C 2.339 178.975 176.870 -0.389 0.000 1.071 223 L CA 1.810 56.407 54.840 -0.405 0.000 0.744 223 L CB -0.514 41.253 42.059 -0.486 0.000 0.893 223 L HN 0.112 nan 8.230 nan 0.000 0.433 224 L N -0.528 120.474 121.223 -0.369 0.000 2.191 224 L HA -0.167 4.174 4.340 0.001 0.000 0.212 224 L C 2.168 178.926 176.870 -0.187 0.000 1.103 224 L CA 1.068 55.652 54.840 -0.426 0.000 0.769 224 L CB -0.612 41.178 42.059 -0.447 0.000 0.908 224 L HN 0.314 nan 8.230 nan 0.000 0.438 225 R N 0.012 120.478 120.500 -0.057 0.000 2.335 225 R HA 0.059 4.400 4.340 0.001 0.000 0.223 225 R C 0.741 177.029 176.300 -0.020 0.000 0.940 225 R CA -0.043 56.076 56.100 0.031 0.000 1.086 225 R CB 0.035 30.395 30.300 0.100 0.000 1.073 225 R HN 0.345 nan 8.270 nan 0.000 0.504 226 S N -1.235 114.399 115.700 -0.111 0.000 2.739 226 S HA 0.526 4.997 4.470 0.001 0.000 0.306 226 S C 0.975 175.520 174.600 -0.092 0.000 1.115 226 S CA -0.686 57.451 58.200 -0.105 0.000 0.985 226 S CB 1.867 64.964 63.200 -0.171 0.000 1.133 226 S HN 0.220 nan 8.310 nan 0.000 0.541 227 R N -0.450 120.043 120.500 -0.013 0.000 2.312 227 R HA 0.638 4.979 4.340 0.001 0.000 0.205 227 R C 2.142 178.453 176.300 0.019 0.000 0.904 227 R CA 0.903 57.088 56.100 0.141 0.000 1.052 227 R CB -1.620 28.789 30.300 0.183 0.000 1.014 227 R HN 1.067 nan 8.270 nan 0.000 0.503 228 A N 1.736 124.475 122.820 -0.136 0.000 2.076 228 A HA -0.029 4.292 4.320 0.001 0.000 0.220 228 A C 2.181 179.550 177.584 -0.359 0.000 1.160 228 A CA 1.434 53.356 52.037 -0.192 0.000 0.653 228 A CB -0.646 18.226 19.000 -0.213 0.000 0.801 228 A HN 0.821 nan 8.150 nan 0.000 0.455 229 I N -4.758 115.447 120.570 -0.608 0.000 3.111 229 I HA 0.149 4.320 4.170 0.001 0.000 0.272 229 I C 0.541 176.425 176.117 -0.388 0.000 1.268 229 I CA -0.115 60.633 61.300 -0.920 0.000 1.467 229 I CB -0.269 37.068 38.000 -1.106 0.000 1.087 229 I HN 0.033 nan 8.210 nan 0.000 0.467 230 F N 0.000 119.931 119.950 -0.032 0.000 2.286 230 F HA 0.000 4.528 4.527 0.001 0.000 0.279 230 F CA 0.000 58.032 58.000 0.053 0.000 1.383 230 F CB 0.000 39.016 39.000 0.027 0.000 1.145 230 F HN 0.000 nan 8.300 nan 0.000 0.574