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 1u0y_1_A DATA FIRST_RESID 73 DATA SEQUENCE SEKFAFQAEV NRMMKLIINS LYKNKEIFLR ELISNASDAL DKIRLISLTD DATA SEQUENCE ENALAGNEEL TVKIKCDKEK NLLHVTDTGV GMTREELVKN LGTIAKSGTS DATA SEQUENCE EFLNKMTEAQ EDGQSTSELI GQFGVGFYSA FLVADKVIVT SKHNNDTQHI DATA SEQUENCE WESDSNEFSV IADPRGNTLG RGTTITLVLK EEASDYLELD TIKNLVKKYS DATA SEQUENCE QFINFPIYVW SSKTXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXEKTVWD WELMN 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 73 S HA 0.000 nan 4.470 nan 0.000 0.327 73 S C 0.000 174.589 174.600 -0.018 0.000 1.055 73 S CA 0.000 58.213 58.200 0.022 0.000 1.107 73 S CB 0.000 63.202 63.200 0.003 0.000 0.593 74 E N 2.358 122.550 120.200 -0.015 0.000 2.256 74 E HA 0.668 5.020 4.350 0.003 0.000 0.268 74 E C -0.489 175.939 176.600 -0.287 0.000 0.877 74 E CA -0.654 55.640 56.400 -0.177 0.000 0.757 74 E CB 1.469 31.057 29.700 -0.186 0.000 1.183 74 E HN 0.704 nan 8.360 nan 0.000 0.418 75 K N 2.794 122.926 120.400 -0.446 0.000 2.118 75 K HA 0.625 4.947 4.320 0.003 0.000 0.267 75 K C -1.259 174.880 176.600 -0.769 0.000 0.991 75 K CA -0.104 55.924 56.287 -0.433 0.000 0.916 75 K CB 0.570 32.900 32.500 -0.284 0.000 1.041 75 K HN 0.364 nan 8.250 nan 0.000 0.455 76 F N -0.492 119.077 119.950 -0.635 0.000 2.613 76 F HA 0.657 5.186 4.527 0.002 0.000 0.310 76 F C 0.338 175.660 175.800 -0.796 0.000 1.085 76 F CA -1.054 56.462 58.000 -0.807 0.000 0.945 76 F CB 2.574 40.740 39.000 -1.389 0.000 1.298 76 F HN 0.656 nan 8.300 nan 0.000 0.455 77 A N 1.355 124.028 122.820 -0.245 0.000 2.325 77 A HA 0.785 5.107 4.320 0.003 0.000 0.333 77 A C -1.133 176.477 177.584 0.043 0.000 1.155 77 A CA -0.510 51.474 52.037 -0.089 0.000 0.814 77 A CB 0.431 19.438 19.000 0.011 0.000 1.206 77 A HN 0.563 nan 8.150 nan 0.000 0.482 78 F N 0.631 120.720 119.950 0.231 0.000 2.444 78 F HA 0.217 4.745 4.527 0.002 0.000 0.331 78 F C 1.328 177.239 175.800 0.186 0.000 1.167 78 F CA 0.681 58.876 58.000 0.325 0.000 1.262 78 F CB 0.754 39.910 39.000 0.260 0.000 1.196 78 F HN 0.664 nan 8.300 nan 0.000 0.583 79 Q N 1.348 121.373 119.800 0.376 0.000 2.373 79 Q HA 0.242 4.583 4.340 0.003 0.000 0.255 79 Q C 0.982 177.084 176.000 0.170 0.000 0.980 79 Q CA 0.075 56.008 55.803 0.217 0.000 0.882 79 Q CB 1.389 30.234 28.738 0.178 0.000 1.249 79 Q HN 0.900 nan 8.270 nan 0.000 0.438 80 A N 3.644 126.530 122.820 0.109 0.000 1.869 80 A HA -0.311 4.011 4.320 0.003 0.000 0.218 80 A C 1.631 179.240 177.584 0.042 0.000 1.203 80 A CA 2.292 54.369 52.037 0.067 0.000 0.638 80 A CB -0.719 18.308 19.000 0.046 0.000 0.831 80 A HN 0.940 nan 8.150 nan 0.000 0.450 81 E N -0.545 119.680 120.200 0.042 0.000 2.171 81 E HA -0.125 4.227 4.350 0.003 0.000 0.197 81 E C 1.860 178.459 176.600 -0.003 0.000 0.997 81 E CA 1.242 57.655 56.400 0.022 0.000 0.810 81 E CB -0.436 29.285 29.700 0.035 0.000 0.738 81 E HN 0.388 nan 8.360 nan 0.000 0.467 82 V N 1.405 121.326 119.914 0.011 0.000 2.453 82 V HA -0.205 3.917 4.120 0.003 0.000 0.247 82 V C 1.726 177.684 176.094 -0.227 0.000 1.048 82 V CA 1.446 63.689 62.300 -0.095 0.000 1.049 82 V CB -0.426 31.433 31.823 0.060 0.000 0.672 82 V HN 0.305 nan 8.190 nan 0.000 0.457 83 N N 0.562 119.187 118.700 -0.124 0.000 2.120 83 N HA -0.128 4.614 4.740 0.003 0.000 0.188 83 N C 1.979 177.401 175.510 -0.147 0.000 1.024 83 N CA 1.329 54.273 53.050 -0.177 0.000 0.852 83 N CB -0.284 38.159 38.487 -0.073 0.000 1.003 83 N HN 0.500 nan 8.380 nan 0.000 0.424 84 R N 0.635 121.083 120.500 -0.085 0.000 2.073 84 R HA -0.042 4.300 4.340 0.003 0.000 0.234 84 R C 2.303 178.569 176.300 -0.057 0.000 1.134 84 R CA 1.122 57.187 56.100 -0.059 0.000 0.952 84 R CB -0.440 29.840 30.300 -0.033 0.000 0.850 84 R HN 0.268 nan 8.270 nan 0.000 0.433 85 M N 0.576 120.136 119.600 -0.065 0.000 2.108 85 M HA -0.179 4.302 4.480 0.003 0.000 0.261 85 M C 2.173 178.438 176.300 -0.059 0.000 1.066 85 M CA 1.669 56.963 55.300 -0.011 0.000 1.107 85 M CB 0.008 32.599 32.600 -0.015 0.000 1.356 85 M HN 0.122 nan 8.290 nan 0.000 0.406 86 M N -0.036 119.428 119.600 -0.226 0.000 2.080 86 M HA -0.249 4.233 4.480 0.003 0.000 0.260 86 M C 2.060 178.335 176.300 -0.042 0.000 1.068 86 M CA 1.944 57.136 55.300 -0.181 0.000 1.109 86 M CB -0.454 31.953 32.600 -0.322 0.000 1.342 86 M HN 0.251 nan 8.290 nan 0.000 0.405 87 K N 0.373 120.734 120.400 -0.065 0.000 2.057 87 K HA -0.090 4.232 4.320 0.003 0.000 0.207 87 K C 1.881 178.490 176.600 0.014 0.000 1.049 87 K CA 1.124 57.393 56.287 -0.029 0.000 0.931 87 K CB -0.242 32.228 32.500 -0.050 0.000 0.714 87 K HN 0.298 nan 8.250 nan 0.000 0.440 88 L N 0.780 122.019 121.223 0.027 0.000 2.017 88 L HA -0.216 4.126 4.340 0.003 0.000 0.208 88 L C 2.369 179.304 176.870 0.108 0.000 1.073 88 L CA 1.302 56.173 54.840 0.052 0.000 0.745 88 L CB -0.492 41.595 42.059 0.048 0.000 0.894 88 L HN 0.192 nan 8.230 nan 0.000 0.432 89 I N -0.163 120.503 120.570 0.160 0.000 2.142 89 I HA -0.325 3.847 4.170 0.003 0.000 0.240 89 I C 2.489 178.703 176.117 0.161 0.000 1.078 89 I CA 1.538 62.956 61.300 0.197 0.000 1.343 89 I CB -0.266 37.868 38.000 0.223 0.000 1.046 89 I HN 0.175 nan 8.210 nan 0.000 0.405 90 I N 0.811 121.468 120.570 0.145 0.000 2.208 90 I HA -0.352 3.820 4.170 0.003 0.000 0.245 90 I C 2.523 178.749 176.117 0.183 0.000 1.097 90 I CA 1.510 62.908 61.300 0.163 0.000 1.363 90 I CB -0.644 37.440 38.000 0.140 0.000 1.051 90 I HN 0.431 nan 8.210 nan 0.000 0.413 91 N N 0.456 119.226 118.700 0.117 0.000 2.120 91 N HA -0.211 4.531 4.740 0.003 0.000 0.188 91 N C 1.990 177.574 175.510 0.124 0.000 1.024 91 N CA 1.861 54.964 53.050 0.087 0.000 0.852 91 N CB 0.018 38.519 38.487 0.024 0.000 1.003 91 N HN 0.244 nan 8.380 nan 0.000 0.424 92 S N 0.209 115.981 115.700 0.119 0.000 2.402 92 S HA 0.018 4.489 4.470 0.003 0.000 0.229 92 S C 1.702 176.384 174.600 0.136 0.000 1.021 92 S CA 0.598 58.869 58.200 0.117 0.000 0.974 92 S CB -0.077 63.195 63.200 0.120 0.000 0.800 92 S HN 0.394 nan 8.310 nan 0.000 0.484 93 L N 0.344 121.660 121.223 0.154 0.000 2.818 93 L HA 0.307 4.649 4.340 0.003 0.000 0.243 93 L C 1.379 178.340 176.870 0.151 0.000 1.185 93 L CA -0.135 54.788 54.840 0.139 0.000 0.988 93 L CB -0.325 41.805 42.059 0.118 0.000 1.292 93 L HN 0.271 nan 8.230 nan 0.000 0.519 94 Y N 1.719 122.060 120.300 0.067 0.000 2.256 94 Y HA -0.227 4.324 4.550 0.003 0.000 0.288 94 Y C 1.876 177.817 175.900 0.070 0.000 1.155 94 Y CA 1.622 59.760 58.100 0.063 0.000 1.203 94 Y CB 0.140 38.629 38.460 0.049 0.000 0.980 94 Y HN 0.087 nan 8.280 nan 0.000 0.530 95 K N -0.178 120.280 120.400 0.096 0.000 2.397 95 K HA 0.139 4.460 4.320 0.003 0.000 0.202 95 K C -0.266 176.359 176.600 0.041 0.000 1.022 95 K CA 0.085 56.395 56.287 0.039 0.000 1.141 95 K CB 0.211 32.772 32.500 0.102 0.000 0.857 95 K HN 0.204 nan 8.250 nan 0.000 0.514 96 N N 0.884 119.615 118.700 0.052 0.000 2.636 96 N HA 0.083 4.825 4.740 0.003 0.000 0.287 96 N C -0.094 175.479 175.510 0.105 0.000 1.817 96 N CA -0.001 53.100 53.050 0.086 0.000 0.842 96 N CB 0.973 39.516 38.487 0.093 0.000 1.353 96 N HN 0.003 nan 8.380 nan 0.000 0.500 97 K N 0.799 121.256 120.400 0.095 0.000 2.113 97 K HA -0.192 4.130 4.320 0.003 0.000 0.208 97 K C 1.762 178.534 176.600 0.287 0.000 1.047 97 K CA 1.280 57.647 56.287 0.134 0.000 0.928 97 K CB 0.168 32.722 32.500 0.090 0.000 0.716 97 K HN 0.344 nan 8.250 nan 0.000 0.446 98 E N 1.705 122.107 120.200 0.336 0.000 2.273 98 E HA -0.227 4.125 4.350 0.003 0.000 0.198 98 E C 1.688 178.358 176.600 0.116 0.000 1.002 98 E CA 1.226 57.841 56.400 0.358 0.000 0.828 98 E CB -0.584 29.349 29.700 0.388 0.000 0.747 98 E HN 0.450 nan 8.360 nan 0.000 0.491 99 I N 1.498 122.113 120.570 0.074 0.000 2.850 99 I HA -0.220 3.951 4.170 0.003 0.000 0.266 99 I C 2.269 178.247 176.117 -0.232 0.000 1.257 99 I CA 1.036 62.245 61.300 -0.152 0.000 1.465 99 I CB -0.553 37.414 38.000 -0.054 0.000 1.091 99 I HN 0.082 nan 8.210 nan 0.000 0.467 100 F N 0.586 120.442 119.950 -0.157 0.000 2.171 100 F HA -0.211 4.317 4.527 0.003 0.000 0.300 100 F C 2.055 177.737 175.800 -0.196 0.000 1.090 100 F CA 1.107 58.992 58.000 -0.192 0.000 1.293 100 F CB -0.804 38.057 39.000 -0.230 0.000 1.013 100 F HN -0.044 nan 8.300 nan 0.000 0.486 101 L N 1.153 121.463 121.223 -1.521 0.000 2.141 101 L HA -0.021 4.321 4.340 0.003 0.000 0.209 101 L C 2.723 179.280 176.870 -0.523 0.000 1.094 101 L CA 1.520 55.716 54.840 -1.075 0.000 0.763 101 L CB -1.010 40.527 42.059 -0.870 0.000 0.908 101 L HN 0.296 nan 8.230 nan 0.000 0.437 102 R N -0.736 119.312 120.500 -0.753 0.000 2.073 102 R HA -0.150 4.192 4.340 0.003 0.000 0.234 102 R C 2.010 178.075 176.300 -0.393 0.000 1.134 102 R CA 1.494 57.091 56.100 -0.839 0.000 0.952 102 R CB -0.048 29.391 30.300 -1.436 0.000 0.850 102 R HN 0.356 nan 8.270 nan 0.000 0.433 103 E N 0.824 120.833 120.200 -0.319 0.000 2.072 103 E HA -0.154 4.197 4.350 0.003 0.000 0.191 103 E C 2.140 178.666 176.600 -0.124 0.000 0.985 103 E CA 0.887 57.181 56.400 -0.178 0.000 0.801 103 E CB -0.240 29.383 29.700 -0.128 0.000 0.750 103 E HN 0.410 nan 8.360 nan 0.000 0.452 104 L N 0.470 121.619 121.223 -0.124 0.000 2.083 104 L HA -0.142 4.199 4.340 0.003 0.000 0.209 104 L C 2.500 179.334 176.870 -0.060 0.000 1.083 104 L CA 0.909 55.713 54.840 -0.059 0.000 0.752 104 L CB -0.390 41.649 42.059 -0.033 0.000 0.899 104 L HN 0.100 nan 8.230 nan 0.000 0.433 105 I N -1.052 119.467 120.570 -0.084 0.000 2.353 105 I HA -0.213 3.958 4.170 0.003 0.000 0.248 105 I C 2.562 178.654 176.117 -0.040 0.000 1.119 105 I CA 0.814 62.086 61.300 -0.046 0.000 1.417 105 I CB -0.106 37.879 38.000 -0.025 0.000 1.078 105 I HN 0.160 nan 8.210 nan 0.000 0.421 106 S N 0.979 116.641 115.700 -0.064 0.000 2.368 106 S HA -0.143 4.329 4.470 0.003 0.000 0.225 106 S C 1.740 176.312 174.600 -0.047 0.000 1.030 106 S CA 1.276 59.446 58.200 -0.049 0.000 0.999 106 S CB -0.336 62.822 63.200 -0.070 0.000 0.844 106 S HN 0.439 nan 8.310 nan 0.000 0.459 107 N N 2.164 120.827 118.700 -0.062 0.000 2.069 107 N HA -0.032 4.709 4.740 0.003 0.000 0.191 107 N C 1.833 177.298 175.510 -0.075 0.000 1.031 107 N CA 1.385 54.391 53.050 -0.073 0.000 0.852 107 N CB -0.769 37.671 38.487 -0.078 0.000 1.018 107 N HN 0.414 nan 8.380 nan 0.000 0.423 108 A N 0.254 123.034 122.820 -0.066 0.000 1.908 108 A HA -0.162 4.160 4.320 0.003 0.000 0.218 108 A C 2.467 179.992 177.584 -0.099 0.000 1.181 108 A CA 2.099 54.086 52.037 -0.084 0.000 0.627 108 A CB -0.967 17.994 19.000 -0.064 0.000 0.818 108 A HN 0.352 nan 8.150 nan 0.000 0.445 109 S N -0.190 115.488 115.700 -0.036 0.000 2.356 109 S HA -0.199 4.273 4.470 0.003 0.000 0.223 109 S C 1.663 176.283 174.600 0.033 0.000 1.032 109 S CA 1.787 60.014 58.200 0.044 0.000 1.005 109 S CB -0.545 62.712 63.200 0.094 0.000 0.867 109 S HN 0.565 nan 8.310 nan 0.000 0.449 110 D N 1.527 121.922 120.400 -0.008 0.000 2.117 110 D HA -0.003 4.638 4.640 0.003 0.000 0.197 110 D C 2.240 178.511 176.300 -0.048 0.000 0.987 110 D CA 1.357 55.348 54.000 -0.015 0.000 0.829 110 D CB -0.743 40.033 40.800 -0.040 0.000 0.961 110 D HN 0.506 nan 8.370 nan 0.000 0.460 111 A N 0.478 123.242 122.820 -0.092 0.000 1.902 111 A HA -0.113 4.209 4.320 0.003 0.000 0.217 111 A C 2.359 179.838 177.584 -0.174 0.000 1.181 111 A CA 0.915 52.879 52.037 -0.122 0.000 0.623 111 A CB -0.754 18.165 19.000 -0.136 0.000 0.818 111 A HN 0.207 nan 8.150 nan 0.000 0.443 112 L N -0.553 120.500 121.223 -0.283 0.000 2.093 112 L HA -0.168 4.174 4.340 0.003 0.000 0.208 112 L C 2.091 178.804 176.870 -0.261 0.000 1.085 112 L CA 1.309 55.818 54.840 -0.551 0.000 0.755 112 L CB -0.562 40.680 42.059 -1.361 0.000 0.904 112 L HN 0.329 nan 8.230 nan 0.000 0.435 113 D N 0.502 120.922 120.400 0.033 0.000 2.117 113 D HA -0.192 4.449 4.640 0.003 0.000 0.197 113 D C 2.411 178.748 176.300 0.061 0.000 0.987 113 D CA 1.856 55.971 54.000 0.192 0.000 0.829 113 D CB -0.022 40.872 40.800 0.157 0.000 0.961 113 D HN 0.299 nan 8.370 nan 0.000 0.460 114 K N 1.104 121.502 120.400 -0.003 0.000 2.020 114 K HA -0.168 4.154 4.320 0.003 0.000 0.212 114 K C 2.097 178.677 176.600 -0.033 0.000 1.050 114 K CA 1.429 57.704 56.287 -0.020 0.000 0.929 114 K CB -1.185 31.293 32.500 -0.037 0.000 0.714 114 K HN 0.122 nan 8.250 nan 0.000 0.443 115 I N 0.822 121.350 120.570 -0.070 0.000 2.394 115 I HA -0.094 4.078 4.170 0.003 0.000 0.251 115 I C 2.553 178.649 176.117 -0.036 0.000 1.136 115 I CA 1.215 62.466 61.300 -0.081 0.000 1.425 115 I CB -0.184 37.737 38.000 -0.131 0.000 1.079 115 I HN 0.447 nan 8.210 nan 0.000 0.425 116 R N 0.254 120.757 120.500 0.005 0.000 2.073 116 R HA -0.146 4.195 4.340 0.003 0.000 0.234 116 R C 2.244 178.567 176.300 0.040 0.000 1.134 116 R CA 1.777 57.916 56.100 0.064 0.000 0.952 116 R CB -0.417 29.998 30.300 0.192 0.000 0.850 116 R HN 0.375 nan 8.270 nan 0.000 0.433 117 L N 0.560 121.803 121.223 0.034 0.000 2.083 117 L HA -0.175 4.166 4.340 0.003 0.000 0.209 117 L C 2.480 179.354 176.870 0.005 0.000 1.083 117 L CA 1.166 56.017 54.840 0.018 0.000 0.752 117 L CB -0.367 41.701 42.059 0.015 0.000 0.899 117 L HN 0.278 nan 8.230 nan 0.000 0.433 118 I N -0.149 120.419 120.570 -0.004 0.000 2.394 118 I HA -0.248 3.924 4.170 0.003 0.000 0.251 118 I C 2.682 178.792 176.117 -0.011 0.000 1.136 118 I CA 1.409 62.702 61.300 -0.012 0.000 1.425 118 I CB -0.314 37.669 38.000 -0.028 0.000 1.079 118 I HN 0.335 nan 8.210 nan 0.000 0.425 119 S N 0.909 116.603 115.700 -0.010 0.000 2.507 119 S HA -0.049 4.423 4.470 0.003 0.000 0.235 119 S C 1.835 176.434 174.600 -0.001 0.000 0.988 119 S CA 0.662 58.857 58.200 -0.007 0.000 0.944 119 S CB -0.526 62.673 63.200 -0.002 0.000 0.762 119 S HN 0.452 nan 8.310 nan 0.000 0.526 120 L N 1.432 122.656 121.223 0.001 0.000 2.179 120 L HA 0.025 4.367 4.340 0.003 0.000 0.208 120 L C 2.882 179.752 176.870 -0.000 0.000 1.096 120 L CA 1.508 56.349 54.840 0.002 0.000 0.779 120 L CB -0.584 41.477 42.059 0.003 0.000 0.922 120 L HN 0.636 nan 8.230 nan 0.000 0.443 121 T N -5.360 109.193 114.554 -0.001 0.000 3.001 121 T HA 0.042 4.393 4.350 0.003 0.000 0.251 121 T C 0.172 174.871 174.700 -0.002 0.000 1.040 121 T CA -0.238 61.861 62.100 -0.001 0.000 0.985 121 T CB 0.204 69.072 68.868 -0.000 0.000 1.011 121 T HN 0.067 nan 8.240 nan 0.000 0.509 122 D N 0.277 120.675 120.400 -0.005 0.000 2.620 122 D HA 0.503 5.145 4.640 0.003 0.000 0.252 122 D C 0.939 177.234 176.300 -0.008 0.000 1.207 122 D CA 0.043 54.040 54.000 -0.006 0.000 0.884 122 D CB 1.723 42.518 40.800 -0.009 0.000 1.262 122 D HN 0.094 nan 8.370 nan 0.000 0.552 123 E N 2.991 123.187 120.200 -0.006 0.000 2.338 123 E HA -0.164 4.188 4.350 0.003 0.000 0.197 123 E C 0.954 177.549 176.600 -0.009 0.000 1.007 123 E CA 1.139 57.536 56.400 -0.006 0.000 0.849 123 E CB -0.507 29.191 29.700 -0.004 0.000 0.774 123 E HN 0.487 nan 8.360 nan 0.000 0.506 124 N N -0.790 117.903 118.700 -0.011 0.000 2.254 124 N HA 0.268 5.009 4.740 0.003 0.000 0.190 124 N C 1.920 177.416 175.510 -0.025 0.000 1.107 124 N CA 0.781 53.822 53.050 -0.015 0.000 0.869 124 N CB 0.494 38.974 38.487 -0.011 0.000 0.983 124 N HN 0.427 nan 8.380 nan 0.000 0.487 125 A N 1.291 124.094 122.820 -0.029 0.000 1.929 125 A HA -0.177 4.144 4.320 0.003 0.000 0.221 125 A C 1.838 179.388 177.584 -0.057 0.000 1.211 125 A CA 1.406 53.415 52.037 -0.046 0.000 0.657 125 A CB -0.782 18.193 19.000 -0.042 0.000 0.827 125 A HN 0.310 nan 8.150 nan 0.000 0.462 126 L N -1.183 120.015 121.223 -0.042 0.000 2.592 126 L HA 0.152 4.494 4.340 0.003 0.000 0.227 126 L C 2.608 179.455 176.870 -0.038 0.000 1.127 126 L CA 0.314 55.128 54.840 -0.044 0.000 0.884 126 L CB -0.384 41.656 42.059 -0.032 0.000 1.065 126 L HN 0.417 nan 8.230 nan 0.000 0.457 127 A N 0.996 123.797 122.820 -0.032 0.000 2.042 127 A HA -0.195 4.127 4.320 0.003 0.000 0.222 127 A C 2.323 179.891 177.584 -0.027 0.000 1.167 127 A CA 1.992 54.015 52.037 -0.024 0.000 0.649 127 A CB -0.843 18.145 19.000 -0.019 0.000 0.809 127 A HN 0.463 nan 8.150 nan 0.000 0.457 128 G N -1.898 106.880 108.800 -0.036 0.000 2.464 128 G HA2 0.075 4.036 3.960 0.003 0.000 0.217 128 G HA3 0.075 4.036 3.960 0.003 0.000 0.217 128 G C 0.513 175.390 174.900 -0.038 0.000 1.138 128 G CA 0.757 45.836 45.100 -0.035 0.000 0.793 128 G HN 0.516 nan 8.290 nan 0.000 0.539 129 N N -0.866 117.807 118.700 -0.044 0.000 3.049 129 N HA 0.197 4.939 4.740 0.003 0.000 0.241 129 N C 0.545 176.028 175.510 -0.045 0.000 1.323 129 N CA 0.534 53.556 53.050 -0.046 0.000 0.824 129 N CB 0.590 39.042 38.487 -0.059 0.000 1.557 129 N HN 0.103 nan 8.380 nan 0.000 0.612 130 E N 0.771 120.952 120.200 -0.032 0.000 2.501 130 E HA 0.004 4.356 4.350 0.003 0.000 0.203 130 E C 0.621 177.208 176.600 -0.022 0.000 1.072 130 E CA 1.644 58.030 56.400 -0.023 0.000 0.885 130 E CB -0.577 29.115 29.700 -0.013 0.000 0.813 130 E HN 0.845 nan 8.360 nan 0.000 0.556 131 E N -0.668 119.510 120.200 -0.036 0.000 2.248 131 E HA 0.737 5.089 4.350 0.003 0.000 0.272 131 E C -0.204 176.363 176.600 -0.054 0.000 1.008 131 E CA -0.507 55.872 56.400 -0.035 0.000 0.856 131 E CB 1.068 30.735 29.700 -0.054 0.000 1.120 131 E HN 0.432 nan 8.360 nan 0.000 0.397 132 L N 2.599 123.805 121.223 -0.028 0.000 2.470 132 L HA 0.498 4.839 4.340 0.003 0.000 0.253 132 L C -0.058 176.786 176.870 -0.043 0.000 1.163 132 L CA -0.522 54.267 54.840 -0.086 0.000 0.932 132 L CB 1.108 43.170 42.059 0.006 0.000 1.213 132 L HN 0.861 nan 8.230 nan 0.000 0.485 133 T N -1.549 112.950 114.554 -0.091 0.000 2.778 133 T HA 0.754 5.106 4.350 0.003 0.000 0.293 133 T C -0.747 173.904 174.700 -0.082 0.000 1.144 133 T CA -0.786 61.304 62.100 -0.016 0.000 1.010 133 T CB 2.578 71.490 68.868 0.073 0.000 1.325 133 T HN -0.089 nan 8.240 nan 0.000 0.515 134 V N 1.312 121.209 119.914 -0.029 0.000 2.482 134 V HA 0.556 4.678 4.120 0.003 0.000 0.295 134 V C -0.699 175.386 176.094 -0.015 0.000 1.026 134 V CA -0.774 61.501 62.300 -0.041 0.000 0.856 134 V CB 1.563 33.374 31.823 -0.020 0.000 1.001 134 V HN 0.868 nan 8.190 nan 0.000 0.424 135 K N 5.142 125.500 120.400 -0.069 0.000 2.450 135 K HA 0.655 4.977 4.320 0.003 0.000 0.257 135 K C -1.222 175.460 176.600 0.137 0.000 0.953 135 K CA -0.607 55.613 56.287 -0.111 0.000 0.844 135 K CB 2.155 34.246 32.500 -0.682 0.000 1.103 135 K HN 0.425 nan 8.250 nan 0.000 0.429 136 I N 2.476 123.230 120.570 0.307 0.000 2.566 136 I HA 0.346 4.518 4.170 0.003 0.000 0.303 136 I C -0.296 176.124 176.117 0.504 0.000 0.983 136 I CA -0.240 61.263 61.300 0.339 0.000 1.235 136 I CB 1.241 39.400 38.000 0.266 0.000 1.386 136 I HN 0.428 nan 8.210 nan 0.000 0.494 137 K N 4.262 124.912 120.400 0.417 0.000 2.565 137 K HA 0.540 4.862 4.320 0.003 0.000 0.251 137 K C -1.899 174.907 176.600 0.342 0.000 0.956 137 K CA -0.424 56.112 56.287 0.415 0.000 0.809 137 K CB 1.274 33.974 32.500 0.334 0.000 1.267 137 K HN 0.691 nan 8.250 nan 0.000 0.438 138 C N 2.198 121.691 119.300 0.322 0.000 2.350 138 C HA 0.439 4.901 4.460 0.003 0.000 0.348 138 C C -0.273 174.848 174.990 0.219 0.000 1.260 138 C CA -0.566 58.601 59.018 0.249 0.000 1.966 138 C CB 0.590 28.478 27.740 0.246 0.000 2.380 138 C HN 0.741 nan 8.230 nan 0.000 0.535 139 D N 1.464 121.955 120.400 0.152 0.000 2.441 139 D HA 0.152 4.793 4.640 0.003 0.000 0.287 139 D C 0.922 177.273 176.300 0.085 0.000 1.198 139 D CA -0.227 53.842 54.000 0.115 0.000 0.894 139 D CB 0.374 41.249 40.800 0.124 0.000 1.070 139 D HN 0.515 nan 8.370 nan 0.000 0.499 140 K N 0.573 121.032 120.400 0.098 0.000 2.089 140 K HA -0.198 4.124 4.320 0.003 0.000 0.210 140 K C 1.488 178.124 176.600 0.059 0.000 1.048 140 K CA 1.343 57.679 56.287 0.083 0.000 0.926 140 K CB 0.353 32.911 32.500 0.096 0.000 0.714 140 K HN 0.441 nan 8.250 nan 0.000 0.448 141 E N 0.659 120.889 120.200 0.050 0.000 2.058 141 E HA -0.187 4.165 4.350 0.003 0.000 0.194 141 E C 1.569 178.188 176.600 0.032 0.000 0.997 141 E CA 1.266 57.687 56.400 0.035 0.000 0.801 141 E CB 0.021 29.734 29.700 0.022 0.000 0.746 141 E HN 0.274 nan 8.360 nan 0.000 0.450 142 K N 0.433 120.854 120.400 0.035 0.000 2.404 142 K HA 0.028 4.350 4.320 0.003 0.000 0.194 142 K C 0.247 176.863 176.600 0.026 0.000 1.023 142 K CA 0.155 56.462 56.287 0.033 0.000 1.094 142 K CB 0.084 32.610 32.500 0.044 0.000 0.841 142 K HN 0.030 nan 8.250 nan 0.000 0.523 143 N N 1.202 119.920 118.700 0.029 0.000 2.735 143 N HA -0.172 4.570 4.740 0.003 0.000 0.248 143 N C -1.326 174.181 175.510 -0.005 0.000 1.083 143 N CA 0.525 53.589 53.050 0.023 0.000 0.703 143 N CB -1.334 37.166 38.487 0.022 0.000 1.005 143 N HN 0.165 nan 8.380 nan 0.000 0.550 144 L N -0.333 120.872 121.223 -0.029 0.000 2.342 144 L HA 0.711 5.053 4.340 0.003 0.000 0.271 144 L C -0.260 176.501 176.870 -0.181 0.000 1.008 144 L CA -1.243 53.509 54.840 -0.146 0.000 0.818 144 L CB 1.609 43.529 42.059 -0.231 0.000 1.296 144 L HN 0.072 nan 8.230 nan 0.000 0.427 145 L N 2.119 123.196 121.223 -0.244 0.000 2.356 145 L HA 0.531 4.873 4.340 0.003 0.000 0.277 145 L C -0.921 175.822 176.870 -0.212 0.000 0.996 145 L CA -0.011 54.768 54.840 -0.103 0.000 0.822 145 L CB 1.221 43.306 42.059 0.045 0.000 1.256 145 L HN 0.424 nan 8.230 nan 0.000 0.413 146 H N 4.412 123.558 119.070 0.127 0.000 2.495 146 H HA 0.629 5.187 4.556 0.003 0.000 0.348 146 H C -1.158 174.245 175.328 0.125 0.000 1.113 146 H CA -0.650 55.464 56.048 0.111 0.000 1.195 146 H CB 2.357 32.177 29.762 0.097 0.000 1.521 146 H HN 0.361 nan 8.280 nan 0.000 0.509 147 V N 3.750 123.795 119.914 0.217 0.000 2.357 147 V HA 0.172 4.294 4.120 0.003 0.000 0.281 147 V C -0.024 176.128 176.094 0.097 0.000 1.015 147 V CA -0.534 61.852 62.300 0.143 0.000 0.827 147 V CB 1.460 33.343 31.823 0.101 0.000 1.018 147 V HN 0.772 nan 8.190 nan 0.000 0.432 148 T N 3.953 118.549 114.554 0.069 0.000 2.797 148 T HA 0.633 4.985 4.350 0.003 0.000 0.279 148 T C -0.618 174.055 174.700 -0.045 0.000 0.991 148 T CA -0.508 61.596 62.100 0.007 0.000 0.979 148 T CB 1.545 70.406 68.868 -0.012 0.000 0.943 148 T HN 0.912 nan 8.240 nan 0.000 0.444 149 D N -0.121 120.238 120.400 -0.067 0.000 2.527 149 D HA 0.444 5.086 4.640 0.003 0.000 0.233 149 D C 0.149 176.372 176.300 -0.128 0.000 1.063 149 D CA -0.842 53.091 54.000 -0.112 0.000 0.880 149 D CB 1.088 41.813 40.800 -0.125 0.000 1.457 149 D HN 0.387 nan 8.370 nan 0.000 0.475 150 T N -1.142 113.314 114.554 -0.163 0.000 3.242 150 T HA 0.542 4.894 4.350 0.003 0.000 0.253 150 T C 0.879 175.464 174.700 -0.192 0.000 0.946 150 T CA -0.561 61.446 62.100 -0.154 0.000 0.944 150 T CB -0.183 68.602 68.868 -0.139 0.000 1.122 150 T HN 0.528 nan 8.240 nan 0.000 0.546 151 G N 0.506 109.186 108.800 -0.200 0.000 2.485 151 G HA2 0.324 4.286 3.960 0.003 0.000 0.260 151 G HA3 0.324 4.286 3.960 0.003 0.000 0.260 151 G C 1.098 175.892 174.900 -0.177 0.000 1.459 151 G CA -0.181 44.788 45.100 -0.217 0.000 1.060 151 G HN 0.218 nan 8.290 nan 0.000 0.546 152 V N 0.121 119.936 119.914 -0.165 0.000 2.594 152 V HA 0.257 4.379 4.120 0.003 0.000 0.253 152 V C 1.624 177.609 176.094 -0.182 0.000 1.069 152 V CA 2.556 64.742 62.300 -0.190 0.000 1.082 152 V CB -1.215 30.531 31.823 -0.129 0.000 0.680 152 V HN 2.023 nan 8.190 nan 0.000 0.469 153 G N -0.297 108.450 108.800 -0.087 0.000 2.782 153 G HA2 -0.232 3.730 3.960 0.003 0.000 0.228 153 G HA3 -0.232 3.730 3.960 0.003 0.000 0.228 153 G C -0.600 174.361 174.900 0.102 0.000 1.372 153 G CA 0.151 45.240 45.100 -0.019 0.000 0.862 153 G HN 0.540 nan 8.290 nan 0.000 0.547 154 M N 0.658 120.303 119.600 0.075 0.000 2.446 154 M HA 0.490 4.972 4.480 0.003 0.000 0.294 154 M C 0.640 176.901 176.300 -0.064 0.000 1.158 154 M CA -0.362 54.931 55.300 -0.012 0.000 0.899 154 M CB 2.666 35.185 32.600 -0.136 0.000 1.687 154 M HN 1.108 nan 8.290 nan 0.000 0.455 155 T N -1.837 112.577 114.554 -0.234 0.000 2.849 155 T HA 0.328 4.680 4.350 0.003 0.000 0.284 155 T C 0.990 175.513 174.700 -0.295 0.000 1.004 155 T CA -0.581 61.363 62.100 -0.259 0.000 1.021 155 T CB 1.373 70.039 68.868 -0.336 0.000 1.013 155 T HN 0.869 nan 8.240 nan 0.000 0.527 156 R N 0.387 120.606 120.500 -0.468 0.000 2.103 156 R HA -0.191 4.151 4.340 0.003 0.000 0.242 156 R C 2.224 178.379 176.300 -0.242 0.000 1.142 156 R CA 2.116 57.898 56.100 -0.530 0.000 0.960 156 R CB -0.418 29.423 30.300 -0.765 0.000 0.858 156 R HN 0.924 nan 8.270 nan 0.000 0.439 157 E N 0.095 120.178 120.200 -0.196 0.000 2.153 157 E HA -0.194 4.158 4.350 0.003 0.000 0.194 157 E C 1.508 178.013 176.600 -0.157 0.000 0.988 157 E CA 1.294 57.613 56.400 -0.134 0.000 0.811 157 E CB 0.124 29.761 29.700 -0.105 0.000 0.746 157 E HN 0.531 nan 8.360 nan 0.000 0.466 158 E N 0.152 120.235 120.200 -0.195 0.000 2.158 158 E HA -0.117 4.234 4.350 0.003 0.000 0.191 158 E C 2.249 178.694 176.600 -0.258 0.000 0.982 158 E CA 0.416 56.691 56.400 -0.209 0.000 0.823 158 E CB 0.073 29.642 29.700 -0.218 0.000 0.766 158 E HN 0.310 nan 8.360 nan 0.000 0.468 159 L N 0.586 121.656 121.223 -0.255 0.000 2.046 159 L HA -0.174 4.167 4.340 0.003 0.000 0.208 159 L C 2.446 179.115 176.870 -0.335 0.000 1.077 159 L CA 0.811 55.452 54.840 -0.332 0.000 0.747 159 L CB -0.363 41.613 42.059 -0.139 0.000 0.896 159 L HN 0.046 nan 8.230 nan 0.000 0.432 160 V N 0.204 120.002 119.914 -0.194 0.000 2.270 160 V HA -0.276 3.846 4.120 0.003 0.000 0.245 160 V C 3.026 179.001 176.094 -0.198 0.000 1.043 160 V CA 2.441 64.614 62.300 -0.212 0.000 1.014 160 V CB -0.961 30.679 31.823 -0.305 0.000 0.645 160 V HN 0.518 nan 8.190 nan 0.000 0.447 161 K N 0.458 120.762 120.400 -0.161 0.000 2.007 161 K HA -0.178 4.144 4.320 0.003 0.000 0.206 161 K C 1.807 178.335 176.600 -0.119 0.000 1.047 161 K CA 1.810 58.034 56.287 -0.104 0.000 0.937 161 K CB -1.132 31.319 32.500 -0.082 0.000 0.718 161 K HN 0.587 nan 8.250 nan 0.000 0.438 162 N N 0.407 118.994 118.700 -0.188 0.000 2.223 162 N HA -0.017 4.725 4.740 0.003 0.000 0.185 162 N C 1.623 176.981 175.510 -0.252 0.000 1.016 162 N CA 1.447 54.371 53.050 -0.210 0.000 0.863 162 N CB -0.017 38.308 38.487 -0.270 0.000 0.983 162 N HN 0.443 nan 8.380 nan 0.000 0.429 163 L N -1.729 119.264 121.223 -0.384 0.000 2.470 163 L HA 0.291 4.633 4.340 0.003 0.000 0.219 163 L C 1.971 178.844 176.870 0.005 0.000 1.071 163 L CA 0.466 55.067 54.840 -0.398 0.000 0.850 163 L CB -0.049 41.368 42.059 -1.070 0.000 1.040 163 L HN 0.137 nan 8.230 nan 0.000 0.475 164 G N -0.421 108.291 108.800 -0.146 0.000 2.939 164 G HA2 0.074 4.036 3.960 0.003 0.000 0.210 164 G HA3 0.074 4.036 3.960 0.003 0.000 0.210 164 G C 0.622 175.685 174.900 0.272 0.000 1.160 164 G CA 0.843 45.980 45.100 0.062 0.000 0.770 164 G HN 0.344 nan 8.290 nan 0.000 0.543 165 T N -2.606 112.046 114.554 0.163 0.000 2.778 165 T HA 0.555 4.907 4.350 0.003 0.000 0.293 165 T C -0.868 173.900 174.700 0.113 0.000 1.144 165 T CA -0.822 61.365 62.100 0.145 0.000 1.010 165 T CB 1.790 70.715 68.868 0.096 0.000 1.325 165 T HN -0.195 nan 8.240 nan 0.000 0.515 166 I N 2.379 123.004 120.570 0.092 0.000 2.243 166 I HA 0.348 4.519 4.170 0.003 0.000 0.297 166 I C 1.508 177.655 176.117 0.049 0.000 1.161 166 I CA -0.473 60.871 61.300 0.074 0.000 1.298 166 I CB -0.441 37.598 38.000 0.065 0.000 1.475 166 I HN 0.952 nan 8.210 nan 0.000 0.561 167 A N 5.364 128.204 122.820 0.034 0.000 1.903 167 A HA 0.075 4.397 4.320 0.003 0.000 0.213 167 A C 1.620 179.212 177.584 0.014 0.000 1.185 167 A CA 1.068 53.111 52.037 0.011 0.000 0.628 167 A CB -0.122 18.866 19.000 -0.021 0.000 0.830 167 A HN 0.538 nan 8.150 nan 0.000 0.446 168 K N -0.769 119.644 120.400 0.022 0.000 2.127 168 K HA 0.525 4.847 4.320 0.003 0.000 0.240 168 K C 1.116 177.743 176.600 0.046 0.000 1.024 168 K CA 0.228 56.534 56.287 0.032 0.000 0.918 168 K CB 0.224 32.748 32.500 0.040 0.000 1.108 168 K HN 0.296 nan 8.250 nan 0.000 0.485 169 S N -0.762 114.971 115.700 0.054 0.000 2.439 169 S HA 0.040 4.512 4.470 0.003 0.000 0.224 169 S C 2.058 176.708 174.600 0.083 0.000 1.029 169 S CA 1.483 59.718 58.200 0.058 0.000 0.946 169 S CB -0.408 62.824 63.200 0.054 0.000 0.797 169 S HN 0.939 nan 8.310 nan 0.000 0.504 170 G N 0.606 109.483 108.800 0.128 0.000 2.443 170 G HA2 -0.098 3.864 3.960 0.003 0.000 0.219 170 G HA3 -0.098 3.864 3.960 0.003 0.000 0.219 170 G C 1.408 176.392 174.900 0.140 0.000 1.131 170 G CA 1.336 46.574 45.100 0.231 0.000 0.775 170 G HN 0.539 nan 8.290 nan 0.000 0.547 171 T N 1.295 115.911 114.554 0.104 0.000 2.684 171 T HA -0.131 4.221 4.350 0.003 0.000 0.267 171 T C 2.831 177.566 174.700 0.058 0.000 1.036 171 T CA 1.606 63.753 62.100 0.078 0.000 1.148 171 T CB -0.291 68.624 68.868 0.078 0.000 0.863 171 T HN 0.273 nan 8.240 nan 0.000 0.436 172 S N 0.781 116.499 115.700 0.031 0.000 2.368 172 S HA -0.137 4.335 4.470 0.003 0.000 0.225 172 S C 2.042 176.605 174.600 -0.063 0.000 1.030 172 S CA 1.152 59.354 58.200 0.003 0.000 0.999 172 S CB -0.315 62.890 63.200 0.009 0.000 0.844 172 S HN 0.575 nan 8.310 nan 0.000 0.459 173 E N 0.237 120.379 120.200 -0.096 0.000 2.058 173 E HA -0.217 4.135 4.350 0.003 0.000 0.194 173 E C 1.846 178.201 176.600 -0.408 0.000 0.997 173 E CA 1.322 57.611 56.400 -0.184 0.000 0.801 173 E CB -0.224 29.415 29.700 -0.102 0.000 0.746 173 E HN 0.557 nan 8.360 nan 0.000 0.450 174 F N 0.823 120.278 119.950 -0.825 0.000 2.161 174 F HA -0.222 4.306 4.527 0.002 0.000 0.300 174 F C 1.812 177.403 175.800 -0.347 0.000 1.089 174 F CA 1.007 58.490 58.000 -0.861 0.000 1.282 174 F CB -0.125 38.434 39.000 -0.734 0.000 1.010 174 F HN 0.043 nan 8.300 nan 0.000 0.485 175 L N 0.862 121.947 121.223 -0.230 0.000 2.131 175 L HA -0.232 4.109 4.340 0.003 0.000 0.210 175 L C 2.184 178.881 176.870 -0.289 0.000 1.092 175 L CA 1.503 56.200 54.840 -0.238 0.000 0.759 175 L CB -1.183 40.848 42.059 -0.047 0.000 0.903 175 L HN 0.207 nan 8.230 nan 0.000 0.435 176 N N -0.433 118.121 118.700 -0.243 0.000 2.148 176 N HA -0.102 4.640 4.740 0.003 0.000 0.186 176 N C 1.768 177.150 175.510 -0.213 0.000 1.031 176 N CA 0.964 53.904 53.050 -0.183 0.000 0.848 176 N CB -0.108 38.306 38.487 -0.120 0.000 1.005 176 N HN 0.323 nan 8.380 nan 0.000 0.427 177 K N 0.536 120.780 120.400 -0.261 0.000 2.103 177 K HA -0.096 4.226 4.320 0.003 0.000 0.207 177 K C 1.982 178.427 176.600 -0.259 0.000 1.048 177 K CA 1.048 57.214 56.287 -0.202 0.000 0.930 177 K CB -0.133 32.282 32.500 -0.142 0.000 0.716 177 K HN 0.039 nan 8.250 nan 0.000 0.444 178 M N 1.256 120.560 119.600 -0.493 0.000 2.086 178 M HA -0.175 4.307 4.480 0.003 0.000 0.261 178 M C 2.191 178.334 176.300 -0.263 0.000 1.067 178 M CA 2.153 57.157 55.300 -0.494 0.000 1.116 178 M CB -0.640 31.414 32.600 -0.909 0.000 1.348 178 M HN 0.276 nan 8.290 nan 0.000 0.407 179 T N -2.395 112.017 114.554 -0.236 0.000 2.821 179 T HA -0.111 4.240 4.350 0.003 0.000 0.267 179 T C 1.663 176.303 174.700 -0.099 0.000 1.046 179 T CA 1.663 63.680 62.100 -0.140 0.000 1.139 179 T CB -0.763 68.033 68.868 -0.120 0.000 0.871 179 T HN 0.586 nan 8.240 nan 0.000 0.454 180 E N 1.385 121.525 120.200 -0.101 0.000 2.150 180 E HA 0.090 4.441 4.350 0.003 0.000 0.193 180 E C 2.507 179.077 176.600 -0.050 0.000 0.985 180 E CA 0.895 57.256 56.400 -0.065 0.000 0.814 180 E CB -0.222 29.444 29.700 -0.057 0.000 0.752 180 E HN 0.715 nan 8.360 nan 0.000 0.466 181 A N 0.862 123.645 122.820 -0.060 0.000 1.903 181 A HA -0.123 4.199 4.320 0.003 0.000 0.213 181 A C 2.015 179.581 177.584 -0.029 0.000 1.185 181 A CA 0.688 52.705 52.037 -0.034 0.000 0.628 181 A CB -0.193 18.791 19.000 -0.028 0.000 0.830 181 A HN 0.101 nan 8.150 nan 0.000 0.446 182 Q N -0.829 118.943 119.800 -0.047 0.000 2.364 182 Q HA -0.117 4.224 4.340 0.003 0.000 0.207 182 Q C 2.029 178.014 176.000 -0.025 0.000 0.970 182 Q CA 1.524 57.308 55.803 -0.032 0.000 0.888 182 Q CB -0.118 28.592 28.738 -0.047 0.000 0.951 182 Q HN 0.790 nan 8.270 nan 0.000 0.469 183 E N 0.503 120.684 120.200 -0.031 0.000 2.102 183 E HA -0.108 4.244 4.350 0.003 0.000 0.190 183 E C 1.079 177.671 176.600 -0.015 0.000 0.971 183 E CA 1.157 57.543 56.400 -0.024 0.000 0.821 183 E CB -0.220 29.463 29.700 -0.028 0.000 0.777 183 E HN 0.397 nan 8.360 nan 0.000 0.460 184 D N -0.488 119.904 120.400 -0.014 0.000 2.324 184 D HA 0.250 4.892 4.640 0.003 0.000 0.235 184 D C 1.233 177.533 176.300 -0.001 0.000 1.095 184 D CA 0.724 54.720 54.000 -0.007 0.000 0.871 184 D CB 0.128 40.924 40.800 -0.006 0.000 0.906 184 D HN 0.545 nan 8.370 nan 0.000 0.522 185 G N 0.941 109.741 108.800 -0.000 0.000 2.166 185 G HA2 -0.354 3.608 3.960 0.003 0.000 0.260 185 G HA3 -0.354 3.608 3.960 0.003 0.000 0.260 185 G C 0.263 175.170 174.900 0.012 0.000 0.986 185 G CA 0.095 45.199 45.100 0.007 0.000 0.683 185 G HN 0.391 nan 8.290 nan 0.000 0.527 186 Q N 0.246 120.052 119.800 0.010 0.000 2.340 186 Q HA 0.501 4.843 4.340 0.003 0.000 0.249 186 Q C 0.800 176.815 176.000 0.025 0.000 0.957 186 Q CA 0.040 55.853 55.803 0.017 0.000 0.882 186 Q CB 1.141 29.888 28.738 0.015 0.000 1.235 186 Q HN 0.233 nan 8.270 nan 0.000 0.439 187 S N 0.474 116.194 115.700 0.034 0.000 2.558 187 S HA -0.040 4.431 4.470 0.003 0.000 0.293 187 S C 0.875 175.509 174.600 0.056 0.000 1.292 187 S CA 0.541 58.768 58.200 0.045 0.000 1.063 187 S CB 0.213 63.441 63.200 0.047 0.000 0.831 187 S HN 0.777 nan 8.310 nan 0.000 0.499 188 T N 0.839 115.435 114.554 0.069 0.000 2.959 188 T HA 0.100 4.452 4.350 0.003 0.000 0.254 188 T C 1.925 176.707 174.700 0.137 0.000 1.003 188 T CA 0.508 62.664 62.100 0.093 0.000 0.950 188 T CB -0.268 68.644 68.868 0.074 0.000 1.090 188 T HN 0.498 nan 8.240 nan 0.000 0.503 189 S N 2.078 117.844 115.700 0.109 0.000 2.372 189 S HA -0.247 4.225 4.470 0.003 0.000 0.227 189 S C 1.870 176.535 174.600 0.109 0.000 1.044 189 S CA 2.084 60.346 58.200 0.103 0.000 1.050 189 S CB -0.468 62.778 63.200 0.076 0.000 0.901 189 S HN 0.602 nan 8.310 nan 0.000 0.447 190 E N 1.244 121.504 120.200 0.100 0.000 2.110 190 E HA -0.016 4.336 4.350 0.003 0.000 0.193 190 E C 2.076 178.766 176.600 0.149 0.000 0.988 190 E CA 1.061 57.517 56.400 0.092 0.000 0.804 190 E CB -0.427 29.316 29.700 0.071 0.000 0.745 190 E HN 0.511 nan 8.360 nan 0.000 0.458 191 L N 0.310 121.673 121.223 0.234 0.000 1.989 191 L HA -0.221 4.121 4.340 0.003 0.000 0.211 191 L C 2.352 179.554 176.870 0.553 0.000 1.071 191 L CA 1.239 56.341 54.840 0.436 0.000 0.749 191 L CB -0.533 41.770 42.059 0.408 0.000 0.890 191 L HN 0.179 nan 8.230 nan 0.000 0.431 192 I N -0.136 120.704 120.570 0.450 0.000 2.118 192 I HA -0.285 3.886 4.170 0.003 0.000 0.241 192 I C 2.615 178.776 176.117 0.074 0.000 1.070 192 I CA 1.729 63.160 61.300 0.219 0.000 1.327 192 I CB -0.968 37.133 38.000 0.168 0.000 1.034 192 I HN 0.330 nan 8.210 nan 0.000 0.405 193 G N -0.414 108.425 108.800 0.065 0.000 2.402 193 G HA2 -0.233 3.729 3.960 0.003 0.000 0.216 193 G HA3 -0.233 3.729 3.960 0.003 0.000 0.216 193 G C 1.561 176.444 174.900 -0.028 0.000 1.162 193 G CA 0.347 45.444 45.100 -0.004 0.000 0.777 193 G HN 0.397 nan 8.290 nan 0.000 0.539 194 Q N -0.719 119.068 119.800 -0.021 0.000 2.061 194 Q HA -0.080 4.262 4.340 0.003 0.000 0.204 194 Q C 1.821 177.606 176.000 -0.360 0.000 0.984 194 Q CA 1.303 56.984 55.803 -0.203 0.000 0.846 194 Q CB -0.185 28.388 28.738 -0.275 0.000 0.902 194 Q HN 0.589 nan 8.270 nan 0.000 0.421 195 F N -0.934 119.027 119.950 0.018 0.000 2.693 195 F HA 0.255 4.783 4.527 0.002 0.000 0.303 195 F C 1.218 176.949 175.800 -0.114 0.000 1.097 195 F CA 0.352 58.337 58.000 -0.026 0.000 1.330 195 F CB 0.474 39.488 39.000 0.024 0.000 1.067 195 F HN 0.066 nan 8.300 nan 0.000 0.565 196 G N 1.312 110.103 108.800 -0.015 0.000 2.356 196 G HA2 -0.266 3.695 3.960 0.003 0.000 0.296 196 G HA3 -0.266 3.695 3.960 0.003 0.000 0.296 196 G C 0.642 175.487 174.900 -0.092 0.000 1.022 196 G CA 0.649 45.714 45.100 -0.059 0.000 0.961 196 G HN 0.571 nan 8.290 nan 0.000 0.510 197 V N -2.550 117.267 119.914 -0.161 0.000 3.271 197 V HA 0.602 4.724 4.120 0.003 0.000 0.327 197 V C 2.008 178.054 176.094 -0.079 0.000 1.389 197 V CA 1.110 63.306 62.300 -0.173 0.000 1.156 197 V CB 0.189 31.733 31.823 -0.465 0.000 1.103 197 V HN 0.657 nan 8.190 nan 0.000 0.453 198 G N 0.442 109.196 108.800 -0.076 0.000 2.470 198 G HA2 -0.260 3.702 3.960 0.003 0.000 0.220 198 G HA3 -0.260 3.702 3.960 0.003 0.000 0.220 198 G C 1.159 176.023 174.900 -0.059 0.000 1.121 198 G CA 0.953 46.026 45.100 -0.044 0.000 0.766 198 G HN 0.587 nan 8.290 nan 0.000 0.553 199 F N 1.240 121.022 119.950 -0.280 0.000 2.111 199 F HA -0.254 4.275 4.527 0.003 0.000 0.300 199 F C 2.230 177.820 175.800 -0.349 0.000 1.088 199 F CA 1.455 59.224 58.000 -0.384 0.000 1.243 199 F CB -0.246 38.392 39.000 -0.603 0.000 0.996 199 F HN 0.241 nan 8.300 nan 0.000 0.483 200 Y N 0.389 120.632 120.300 -0.095 0.000 2.421 200 Y HA -0.123 4.428 4.550 0.002 0.000 0.292 200 Y C 2.824 178.677 175.900 -0.078 0.000 1.136 200 Y CA 0.990 59.046 58.100 -0.073 0.000 1.255 200 Y CB -1.438 37.106 38.460 0.139 0.000 0.991 200 Y HN 0.236 nan 8.280 nan 0.000 0.552 201 S N -0.468 115.245 115.700 0.022 0.000 2.547 201 S HA -0.041 4.431 4.470 0.003 0.000 0.235 201 S C 2.085 176.631 174.600 -0.090 0.000 0.980 201 S CA 0.453 58.674 58.200 0.035 0.000 0.941 201 S CB -0.518 62.718 63.200 0.060 0.000 0.763 201 S HN 0.352 nan 8.310 nan 0.000 0.532 202 A N 0.872 123.500 122.820 -0.320 0.000 2.067 202 A HA 0.179 4.501 4.320 0.003 0.000 0.219 202 A C 1.505 178.773 177.584 -0.527 0.000 1.158 202 A CA 0.741 52.476 52.037 -0.504 0.000 0.661 202 A CB -0.913 17.646 19.000 -0.735 0.000 0.801 202 A HN 0.558 nan 8.150 nan 0.000 0.452 203 F N -0.241 119.604 119.950 -0.174 0.000 2.699 203 F HA 0.077 4.605 4.527 0.003 0.000 0.298 203 F C 1.718 177.460 175.800 -0.097 0.000 1.154 203 F CA 0.343 58.278 58.000 -0.109 0.000 1.457 203 F CB -0.389 38.586 39.000 -0.042 0.000 1.106 203 F HN 0.126 nan 8.300 nan 0.000 0.585 204 L N -0.539 120.685 121.223 0.001 0.000 2.217 204 L HA -0.086 4.255 4.340 0.003 0.000 0.211 204 L C 1.924 178.717 176.870 -0.127 0.000 1.107 204 L CA 0.864 55.694 54.840 -0.017 0.000 0.783 204 L CB -0.253 41.793 42.059 -0.022 0.000 0.919 204 L HN 0.163 nan 8.230 nan 0.000 0.442 205 V N -5.377 114.355 119.914 -0.305 0.000 3.502 205 V HA 0.534 4.656 4.120 0.003 0.000 0.288 205 V C 0.494 176.419 176.094 -0.282 0.000 1.461 205 V CA -0.039 62.038 62.300 -0.371 0.000 1.029 205 V CB 0.145 31.462 31.823 -0.843 0.000 0.843 205 V HN 0.082 nan 8.190 nan 0.000 0.438 206 A N -0.025 122.660 122.820 -0.226 0.000 2.386 206 A HA 0.715 5.037 4.320 0.003 0.000 0.311 206 A C 0.134 177.744 177.584 0.043 0.000 1.068 206 A CA -0.177 51.782 52.037 -0.130 0.000 0.743 206 A CB 1.453 20.317 19.000 -0.227 0.000 1.258 206 A HN 0.115 nan 8.150 nan 0.000 0.429 207 D N 0.077 120.512 120.400 0.057 0.000 2.289 207 D HA 0.082 4.724 4.640 0.003 0.000 0.207 207 D C 0.020 176.421 176.300 0.168 0.000 0.966 207 D CA 1.294 55.362 54.000 0.113 0.000 0.868 207 D CB 0.440 41.280 40.800 0.066 0.000 0.943 207 D HN 0.410 nan 8.370 nan 0.000 0.514 208 K N 0.212 120.690 120.400 0.130 0.000 2.535 208 K HA 0.380 4.702 4.320 0.003 0.000 0.250 208 K C -1.634 175.025 176.600 0.099 0.000 0.948 208 K CA -0.503 55.879 56.287 0.158 0.000 0.796 208 K CB 2.364 34.926 32.500 0.102 0.000 1.216 208 K HN -0.351 nan 8.250 nan 0.000 0.432 209 V N 5.781 125.794 119.914 0.165 0.000 2.448 209 V HA 0.578 4.700 4.120 0.003 0.000 0.295 209 V C -0.389 175.896 176.094 0.318 0.000 1.025 209 V CA -0.691 61.672 62.300 0.104 0.000 0.859 209 V CB 1.386 33.135 31.823 -0.122 0.000 0.988 209 V HN 0.670 nan 8.190 nan 0.000 0.431 210 I N 4.786 125.521 120.570 0.276 0.000 2.465 210 I HA 0.563 4.735 4.170 0.003 0.000 0.291 210 I C -0.919 175.401 176.117 0.339 0.000 1.014 210 I CA -0.914 60.582 61.300 0.327 0.000 1.093 210 I CB 2.323 40.447 38.000 0.207 0.000 1.267 210 I HN 0.252 nan 8.210 nan 0.000 0.431 211 V N 4.363 124.521 119.914 0.406 0.000 2.376 211 V HA 0.339 4.461 4.120 0.003 0.000 0.287 211 V C -0.126 176.085 176.094 0.195 0.000 1.015 211 V CA -0.449 61.996 62.300 0.242 0.000 0.834 211 V CB 1.580 33.453 31.823 0.084 0.000 1.001 211 V HN 0.735 nan 8.190 nan 0.000 0.428 212 T N 3.527 118.163 114.554 0.137 0.000 2.749 212 T HA 0.547 4.899 4.350 0.003 0.000 0.287 212 T C -0.099 174.643 174.700 0.069 0.000 0.970 212 T CA -0.211 61.956 62.100 0.113 0.000 0.980 212 T CB 1.338 70.260 68.868 0.090 0.000 0.924 212 T HN 0.608 nan 8.240 nan 0.000 0.456 213 S N 2.072 117.817 115.700 0.076 0.000 2.547 213 S HA 0.653 5.125 4.470 0.003 0.000 0.281 213 S C -1.340 173.307 174.600 0.078 0.000 1.118 213 S CA -0.837 57.389 58.200 0.044 0.000 0.947 213 S CB 1.172 64.373 63.200 0.002 0.000 1.053 213 S HN 0.547 nan 8.310 nan 0.000 0.482 214 K N 3.114 123.546 120.400 0.053 0.000 2.535 214 K HA 0.397 4.718 4.320 0.003 0.000 0.253 214 K C -1.320 175.320 176.600 0.066 0.000 0.953 214 K CA -0.522 55.807 56.287 0.070 0.000 0.863 214 K CB 0.527 33.046 32.500 0.032 0.000 1.111 214 K HN 0.757 nan 8.250 nan 0.000 0.431 215 H N 3.474 122.542 119.070 -0.003 0.000 2.499 215 H HA 0.336 4.894 4.556 0.003 0.000 0.340 215 H C 0.145 175.466 175.328 -0.012 0.000 1.148 215 H CA -0.295 55.739 56.048 -0.024 0.000 1.215 215 H CB 1.536 31.274 29.762 -0.040 0.000 1.529 215 H HN 0.629 nan 8.280 nan 0.000 0.510 216 N N 2.354 120.970 118.700 -0.141 0.000 2.272 216 N HA -0.163 4.579 4.740 0.003 0.000 0.185 216 N C 0.417 176.021 175.510 0.157 0.000 1.014 216 N CA 0.888 53.935 53.050 -0.006 0.000 0.870 216 N CB 0.104 38.528 38.487 -0.105 0.000 0.975 216 N HN 0.542 nan 8.380 nan 0.000 0.433 217 N N 0.606 119.549 118.700 0.405 0.000 2.268 217 N HA 0.038 4.780 4.740 0.003 0.000 0.204 217 N C -0.568 175.002 175.510 0.100 0.000 1.124 217 N CA 0.250 53.413 53.050 0.189 0.000 0.838 217 N CB 0.558 39.118 38.487 0.121 0.000 0.994 217 N HN 0.235 nan 8.380 nan 0.000 0.489 218 D N -1.204 119.274 120.400 0.130 0.000 2.665 218 D HA 0.170 4.811 4.640 0.003 0.000 0.287 218 D C -0.563 175.827 176.300 0.150 0.000 1.266 218 D CA -0.268 53.798 54.000 0.110 0.000 0.830 218 D CB 1.251 42.080 40.800 0.049 0.000 1.356 218 D HN 0.043 nan 8.370 nan 0.000 0.437 219 T N -1.556 113.124 114.554 0.209 0.000 2.847 219 T HA 0.408 4.759 4.350 0.003 0.000 0.279 219 T C 0.424 175.251 174.700 0.213 0.000 0.984 219 T CA -0.637 61.548 62.100 0.141 0.000 0.988 219 T CB 0.872 69.767 68.868 0.045 0.000 1.040 219 T HN 0.351 nan 8.240 nan 0.000 0.528 220 Q N 0.513 120.354 119.800 0.068 0.000 2.332 220 Q HA 0.261 4.603 4.340 0.003 0.000 0.263 220 Q C -1.121 174.871 176.000 -0.014 0.000 0.979 220 Q CA -0.002 55.855 55.803 0.090 0.000 0.885 220 Q CB 0.243 28.996 28.738 0.025 0.000 1.218 220 Q HN 0.802 nan 8.270 nan 0.000 0.405 221 H N 1.666 120.768 119.070 0.053 0.000 2.946 221 H HA 0.570 5.128 4.556 0.003 0.000 0.365 221 H C -1.009 174.379 175.328 0.100 0.000 1.197 221 H CA -0.597 55.497 56.048 0.076 0.000 1.131 221 H CB 1.362 31.174 29.762 0.085 0.000 1.849 221 H HN 0.530 nan 8.280 nan 0.000 0.555 222 I N 0.800 121.526 120.570 0.259 0.000 2.465 222 I HA 0.202 4.374 4.170 0.003 0.000 0.291 222 I C -1.223 175.082 176.117 0.313 0.000 1.014 222 I CA -0.610 60.832 61.300 0.237 0.000 1.093 222 I CB 1.887 39.983 38.000 0.161 0.000 1.267 222 I HN 0.424 nan 8.210 nan 0.000 0.431 223 W N 6.775 128.147 121.300 0.121 0.000 2.587 223 W HA 0.561 5.222 4.660 0.003 0.000 0.324 223 W C -0.876 175.744 176.519 0.169 0.000 1.040 223 W CA -0.134 57.293 57.345 0.135 0.000 1.222 223 W CB 1.434 30.918 29.460 0.041 0.000 1.381 223 W HN 0.519 nan 8.180 nan 0.000 0.483 224 E N 3.478 123.567 120.200 -0.185 0.000 2.331 224 E HA 0.722 5.073 4.350 0.003 0.000 0.275 224 E C -1.368 174.994 176.600 -0.396 0.000 0.895 224 E CA -1.039 55.283 56.400 -0.130 0.000 0.753 224 E CB 2.100 31.811 29.700 0.019 0.000 1.216 224 E HN 0.226 nan 8.360 nan 0.000 0.434 225 S N 0.947 116.567 115.700 -0.132 0.000 2.543 225 S HA 0.354 4.825 4.470 0.003 0.000 0.274 225 S C -1.387 173.403 174.600 0.316 0.000 1.149 225 S CA -0.344 57.885 58.200 0.049 0.000 0.866 225 S CB 1.007 64.234 63.200 0.046 0.000 1.111 225 S HN 0.676 nan 8.310 nan 0.000 0.457 226 D N 1.675 122.217 120.400 0.236 0.000 2.402 226 D HA 0.183 4.824 4.640 0.003 0.000 0.216 226 D C 0.981 177.270 176.300 -0.018 0.000 1.128 226 D CA 0.756 54.876 54.000 0.200 0.000 0.833 226 D CB -0.027 40.834 40.800 0.102 0.000 0.971 226 D HN 1.243 nan 8.370 nan 0.000 0.503 227 S N -0.558 115.104 115.700 -0.064 0.000 2.596 227 S HA -0.304 4.168 4.470 0.003 0.000 0.260 227 S C 0.590 175.130 174.600 -0.099 0.000 1.282 227 S CA 1.018 58.932 58.200 -0.476 0.000 1.357 227 S CB -2.870 59.544 63.200 -1.310 0.000 1.674 227 S HN 0.416 nan 8.310 nan 0.000 0.641 228 N N 2.492 121.233 118.700 0.068 0.000 2.336 228 N HA 0.339 5.080 4.740 0.003 0.000 0.189 228 N C 0.095 175.732 175.510 0.211 0.000 1.113 228 N CA 0.587 53.694 53.050 0.096 0.000 0.858 228 N CB 0.261 38.766 38.487 0.031 0.000 0.970 228 N HN 0.982 nan 8.380 nan 0.000 0.471 229 E N -0.578 119.831 120.200 0.347 0.000 2.373 229 E HA 0.204 4.556 4.350 0.003 0.000 0.272 229 E C -1.583 175.076 176.600 0.099 0.000 1.231 229 E CA -1.034 55.458 56.400 0.153 0.000 0.906 229 E CB 0.587 30.277 29.700 -0.016 0.000 1.397 229 E HN -0.019 nan 8.360 nan 0.000 0.410 230 F N -0.507 119.267 119.950 -0.294 0.000 2.693 230 F HA 0.847 5.375 4.527 0.002 0.000 0.309 230 F C -1.326 174.301 175.800 -0.288 0.000 1.129 230 F CA -0.119 57.581 58.000 -0.499 0.000 0.948 230 F CB 1.872 40.301 39.000 -0.952 0.000 1.315 230 F HN 0.833 nan 8.300 nan 0.000 0.447 231 S N 1.113 116.749 115.700 -0.107 0.000 2.595 231 S HA 0.914 5.385 4.470 0.003 0.000 0.281 231 S C -1.953 172.737 174.600 0.149 0.000 1.117 231 S CA -0.729 57.498 58.200 0.046 0.000 0.873 231 S CB 1.783 64.967 63.200 -0.026 0.000 1.108 231 S HN 0.977 nan 8.310 nan 0.000 0.477 232 V N 2.537 122.631 119.914 0.299 0.000 2.638 232 V HA 0.686 4.808 4.120 0.003 0.000 0.306 232 V C -0.386 175.865 176.094 0.261 0.000 1.052 232 V CA -0.649 61.844 62.300 0.320 0.000 0.885 232 V CB 1.185 33.251 31.823 0.406 0.000 0.999 232 V HN 1.043 nan 8.190 nan 0.000 0.424 233 I N 1.449 122.157 120.570 0.231 0.000 2.865 233 I HA 0.996 5.168 4.170 0.003 0.000 0.302 233 I C 0.094 176.290 176.117 0.132 0.000 1.140 233 I CA -1.005 60.393 61.300 0.163 0.000 1.021 233 I CB 2.210 40.264 38.000 0.089 0.000 1.233 233 I HN 0.630 nan 8.210 nan 0.000 0.427 234 A N 2.588 125.409 122.820 0.002 0.000 2.445 234 A HA 0.184 4.506 4.320 0.003 0.000 0.242 234 A C -0.203 177.296 177.584 -0.141 0.000 1.075 234 A CA -0.079 51.788 52.037 -0.284 0.000 0.777 234 A CB 0.135 18.987 19.000 -0.248 0.000 1.013 234 A HN 0.819 nan 8.150 nan 0.000 0.493 235 D N 2.451 122.752 120.400 -0.165 0.000 2.339 235 D HA 0.197 4.839 4.640 0.003 0.000 0.256 235 D C -1.266 175.000 176.300 -0.057 0.000 1.214 235 D CA -1.519 52.446 54.000 -0.058 0.000 0.877 235 D CB 1.155 41.937 40.800 -0.031 0.000 1.111 235 D HN 0.276 nan 8.370 nan 0.000 0.478 236 P HA -0.044 nan 4.420 nan 0.000 0.230 236 P C 0.706 177.993 177.300 -0.022 0.000 1.158 236 P CA 0.419 63.504 63.100 -0.025 0.000 0.769 236 P CB 0.396 32.089 31.700 -0.013 0.000 0.807 237 R N -0.174 120.314 120.500 -0.019 0.000 2.313 237 R HA 0.262 4.603 4.340 0.003 0.000 0.199 237 R C 1.353 177.641 176.300 -0.020 0.000 0.958 237 R CA 0.419 56.509 56.100 -0.017 0.000 1.047 237 R CB -0.437 29.855 30.300 -0.013 0.000 0.955 237 R HN 0.185 nan 8.270 nan 0.000 0.481 238 G N 1.961 110.745 108.800 -0.028 0.000 2.645 238 G HA2 -0.369 3.593 3.960 0.003 0.000 0.246 238 G HA3 -0.369 3.593 3.960 0.003 0.000 0.246 238 G C -0.549 174.339 174.900 -0.021 0.000 1.322 238 G CA -0.141 44.942 45.100 -0.028 0.000 0.898 238 G HN 0.459 nan 8.290 nan 0.000 0.573 239 N N 0.695 119.386 118.700 -0.015 0.000 2.466 239 N HA 0.359 5.101 4.740 0.003 0.000 0.263 239 N C 1.475 176.978 175.510 -0.012 0.000 1.178 239 N CA 1.024 54.070 53.050 -0.007 0.000 0.983 239 N CB 0.417 38.903 38.487 -0.002 0.000 1.331 239 N HN 1.022 nan 8.380 nan 0.000 0.500 240 T N 0.145 114.691 114.554 -0.013 0.000 3.001 240 T HA 0.143 4.495 4.350 0.003 0.000 0.251 240 T C 1.444 176.130 174.700 -0.024 0.000 1.040 240 T CA 0.022 62.110 62.100 -0.020 0.000 0.985 240 T CB -0.128 68.726 68.868 -0.024 0.000 1.011 240 T HN 0.350 nan 8.240 nan 0.000 0.509 241 L N 0.439 121.650 121.223 -0.020 0.000 2.416 241 L HA 0.380 4.722 4.340 0.003 0.000 0.216 241 L C 2.441 179.291 176.870 -0.034 0.000 1.098 241 L CA 0.728 55.551 54.840 -0.028 0.000 0.840 241 L CB -0.555 41.491 42.059 -0.021 0.000 0.981 241 L HN 0.600 nan 8.230 nan 0.000 0.462 242 G N 0.700 109.484 108.800 -0.026 0.000 4.039 242 G HA2 -0.341 3.621 3.960 0.003 0.000 0.220 242 G HA3 -0.341 3.621 3.960 0.003 0.000 0.220 242 G C 0.544 175.421 174.900 -0.038 0.000 1.391 242 G CA 0.415 45.496 45.100 -0.031 0.000 0.920 242 G HN 0.342 nan 8.290 nan 0.000 0.599 243 R N -0.057 120.412 120.500 -0.052 0.000 2.633 243 R HA 0.551 4.893 4.340 0.003 0.000 0.255 243 R C -0.024 176.229 176.300 -0.080 0.000 1.106 243 R CA 0.680 56.738 56.100 -0.071 0.000 0.959 243 R CB 0.847 31.088 30.300 -0.098 0.000 1.259 243 R HN 2.272 nan 8.270 nan 0.000 0.453 244 G N 0.847 109.599 108.800 -0.079 0.000 2.315 244 G HA2 0.078 4.039 3.960 0.003 0.000 0.296 244 G HA3 0.078 4.039 3.960 0.003 0.000 0.296 244 G C -1.544 173.322 174.900 -0.056 0.000 1.289 244 G CA -0.405 44.644 45.100 -0.084 0.000 0.996 244 G HN 0.594 nan 8.290 nan 0.000 0.487 245 T N 0.107 114.627 114.554 -0.057 0.000 2.956 245 T HA 0.684 5.036 4.350 0.003 0.000 0.312 245 T C -0.884 173.808 174.700 -0.013 0.000 1.151 245 T CA -0.248 61.830 62.100 -0.036 0.000 1.024 245 T CB 2.019 70.849 68.868 -0.063 0.000 1.140 245 T HN 0.756 nan 8.240 nan 0.000 0.473 246 T N 3.493 118.060 114.554 0.022 0.000 2.809 246 T HA 0.516 4.868 4.350 0.003 0.000 0.284 246 T C -0.314 174.449 174.700 0.106 0.000 0.992 246 T CA -0.639 61.499 62.100 0.063 0.000 0.957 246 T CB 0.409 69.317 68.868 0.066 0.000 0.942 246 T HN 0.366 nan 8.240 nan 0.000 0.439 247 I N 3.888 124.531 120.570 0.121 0.000 2.312 247 I HA 0.292 4.464 4.170 0.003 0.000 0.290 247 I C 0.454 176.662 176.117 0.152 0.000 1.008 247 I CA -0.425 60.958 61.300 0.139 0.000 1.226 247 I CB 0.923 38.995 38.000 0.120 0.000 1.371 247 I HN 0.521 nan 8.210 nan 0.000 0.468 248 T N 7.784 122.430 114.554 0.152 0.000 2.756 248 T HA 0.553 4.905 4.350 0.003 0.000 0.290 248 T C 0.120 174.815 174.700 -0.009 0.000 0.985 248 T CA -0.423 61.726 62.100 0.082 0.000 0.955 248 T CB 1.059 70.034 68.868 0.178 0.000 0.930 248 T HN 0.262 nan 8.240 nan 0.000 0.451 249 L N 3.587 124.753 121.223 -0.096 0.000 2.287 249 L HA 0.484 4.825 4.340 0.003 0.000 0.287 249 L C -0.106 176.698 176.870 -0.111 0.000 1.022 249 L CA -1.111 53.659 54.840 -0.117 0.000 0.814 249 L CB 1.498 43.455 42.059 -0.170 0.000 1.217 249 L HN 0.341 nan 8.230 nan 0.000 0.420 250 V N 5.461 125.336 119.914 -0.066 0.000 2.313 250 V HA 0.151 4.273 4.120 0.003 0.000 0.252 250 V C 0.680 176.748 176.094 -0.043 0.000 1.112 250 V CA -0.322 61.956 62.300 -0.036 0.000 0.984 250 V CB 0.363 32.190 31.823 0.006 0.000 1.157 250 V HN 0.534 nan 8.190 nan 0.000 0.493 251 L N 4.684 125.877 121.223 -0.050 0.000 2.514 251 L HA 0.139 4.480 4.340 0.003 0.000 0.280 251 L C 0.952 177.815 176.870 -0.011 0.000 1.223 251 L CA 0.210 55.023 54.840 -0.046 0.000 0.864 251 L CB 0.105 42.161 42.059 -0.005 0.000 1.118 251 L HN 0.533 nan 8.230 nan 0.000 0.494 252 K N 1.656 122.048 120.400 -0.013 0.000 2.149 252 K HA -0.015 4.307 4.320 0.003 0.000 0.245 252 K C 0.993 177.609 176.600 0.027 0.000 1.024 252 K CA -0.270 56.025 56.287 0.013 0.000 0.899 252 K CB 0.613 33.121 32.500 0.014 0.000 1.038 252 K HN 0.548 nan 8.250 nan 0.000 0.496 253 E N 1.285 121.503 120.200 0.030 0.000 2.118 253 E HA -0.227 4.125 4.350 0.003 0.000 0.195 253 E C 0.612 177.233 176.600 0.034 0.000 0.992 253 E CA 1.548 57.966 56.400 0.031 0.000 0.804 253 E CB 0.233 29.950 29.700 0.028 0.000 0.741 253 E HN 0.459 nan 8.360 nan 0.000 0.458 254 E N -0.420 119.802 120.200 0.037 0.000 2.511 254 E HA 0.009 4.361 4.350 0.003 0.000 0.196 254 E C 0.600 177.234 176.600 0.057 0.000 1.066 254 E CA 0.688 57.110 56.400 0.038 0.000 0.871 254 E CB 0.532 30.253 29.700 0.035 0.000 0.863 254 E HN 0.264 nan 8.360 nan 0.000 0.520 255 A N 0.497 123.368 122.820 0.085 0.000 2.564 255 A HA 0.161 4.483 4.320 0.003 0.000 0.279 255 A C 1.631 179.323 177.584 0.179 0.000 1.232 255 A CA 0.116 52.270 52.037 0.194 0.000 0.950 255 A CB -0.177 18.953 19.000 0.217 0.000 1.138 255 A HN 0.185 nan 8.150 nan 0.000 0.526 256 S N 0.011 115.759 115.700 0.080 0.000 2.440 256 S HA -0.221 4.250 4.470 0.003 0.000 0.238 256 S C 1.387 176.012 174.600 0.041 0.000 1.010 256 S CA 1.624 59.862 58.200 0.065 0.000 0.972 256 S CB -0.378 62.846 63.200 0.039 0.000 0.774 256 S HN 0.520 nan 8.310 nan 0.000 0.501 257 D N 0.686 121.064 120.400 -0.038 0.000 2.263 257 D HA -0.117 4.525 4.640 0.003 0.000 0.208 257 D C 0.989 177.206 176.300 -0.139 0.000 0.971 257 D CA 0.792 54.715 54.000 -0.129 0.000 0.867 257 D CB -0.439 40.212 40.800 -0.247 0.000 0.929 257 D HN 0.651 nan 8.370 nan 0.000 0.492 258 Y N -0.400 119.948 120.300 0.081 0.000 2.553 258 Y HA 0.155 4.707 4.550 0.003 0.000 0.303 258 Y C 1.553 177.522 175.900 0.116 0.000 1.194 258 Y CA 0.096 58.272 58.100 0.126 0.000 1.305 258 Y CB 0.170 38.731 38.460 0.168 0.000 1.045 258 Y HN 0.052 nan 8.280 nan 0.000 0.514 259 L N -0.732 120.600 121.223 0.183 0.000 2.590 259 L HA 0.088 4.430 4.340 0.003 0.000 0.227 259 L C 0.414 177.366 176.870 0.138 0.000 1.099 259 L CA 0.103 55.036 54.840 0.155 0.000 0.872 259 L CB 0.176 42.305 42.059 0.116 0.000 1.088 259 L HN -0.017 nan 8.230 nan 0.000 0.479 260 E N 1.303 121.564 120.200 0.102 0.000 2.259 260 E HA 0.095 4.447 4.350 0.003 0.000 0.281 260 E C 1.075 177.731 176.600 0.094 0.000 1.037 260 E CA -0.065 56.383 56.400 0.080 0.000 0.854 260 E CB 1.655 31.373 29.700 0.031 0.000 1.051 260 E HN 0.199 nan 8.360 nan 0.000 0.409 261 L N 2.302 123.585 121.223 0.099 0.000 2.043 261 L HA -0.277 4.065 4.340 0.003 0.000 0.212 261 L C 1.923 178.828 176.870 0.058 0.000 1.075 261 L CA 1.647 56.544 54.840 0.095 0.000 0.752 261 L CB -0.516 41.581 42.059 0.063 0.000 0.891 261 L HN 0.524 nan 8.230 nan 0.000 0.432 262 D N -1.139 119.276 120.400 0.026 0.000 2.117 262 D HA -0.168 4.474 4.640 0.003 0.000 0.197 262 D C 1.853 178.161 176.300 0.012 0.000 0.987 262 D CA 1.849 55.853 54.000 0.007 0.000 0.829 262 D CB -0.696 40.098 40.800 -0.010 0.000 0.961 262 D HN 0.247 nan 8.370 nan 0.000 0.460 263 T N 1.544 116.108 114.554 0.016 0.000 2.643 263 T HA -0.088 4.264 4.350 0.003 0.000 0.264 263 T C 2.063 176.798 174.700 0.059 0.000 1.045 263 T CA 0.869 62.975 62.100 0.009 0.000 1.155 263 T CB -0.099 68.753 68.868 -0.026 0.000 0.863 263 T HN 0.091 nan 8.240 nan 0.000 0.420 264 I N 1.459 122.095 120.570 0.109 0.000 2.208 264 I HA -0.137 4.035 4.170 0.003 0.000 0.245 264 I C 2.338 178.515 176.117 0.099 0.000 1.097 264 I CA 1.524 62.913 61.300 0.148 0.000 1.363 264 I CB -0.956 37.158 38.000 0.190 0.000 1.051 264 I HN 0.317 nan 8.210 nan 0.000 0.413 265 K N 0.565 121.011 120.400 0.077 0.000 2.057 265 K HA -0.195 4.126 4.320 0.003 0.000 0.207 265 K C 1.865 178.471 176.600 0.010 0.000 1.049 265 K CA 1.689 58.008 56.287 0.052 0.000 0.931 265 K CB -0.227 32.297 32.500 0.040 0.000 0.714 265 K HN 0.298 nan 8.250 nan 0.000 0.440 266 N N 0.895 119.589 118.700 -0.009 0.000 2.120 266 N HA -0.101 4.641 4.740 0.003 0.000 0.188 266 N C 1.752 177.202 175.510 -0.099 0.000 1.024 266 N CA 0.905 53.925 53.050 -0.049 0.000 0.852 266 N CB -0.112 38.346 38.487 -0.048 0.000 1.003 266 N HN 0.065 nan 8.380 nan 0.000 0.424 267 L N -0.326 120.854 121.223 -0.072 0.000 2.027 267 L HA -0.111 4.231 4.340 0.003 0.000 0.206 267 L C 2.023 178.808 176.870 -0.142 0.000 1.074 267 L CA 0.774 55.528 54.840 -0.143 0.000 0.745 267 L CB -0.504 41.576 42.059 0.034 0.000 0.898 267 L HN 0.060 nan 8.230 nan 0.000 0.433 268 V N 0.099 120.006 119.914 -0.011 0.000 2.295 268 V HA -0.323 3.798 4.120 0.003 0.000 0.246 268 V C 2.574 178.661 176.094 -0.011 0.000 1.049 268 V CA 1.925 64.244 62.300 0.031 0.000 1.024 268 V CB -0.495 31.367 31.823 0.064 0.000 0.648 268 V HN 0.415 nan 8.190 nan 0.000 0.447 269 K N 0.314 120.689 120.400 -0.041 0.000 2.032 269 K HA -0.269 4.053 4.320 0.003 0.000 0.209 269 K C 2.306 178.850 176.600 -0.094 0.000 1.048 269 K CA 2.055 58.310 56.287 -0.053 0.000 0.927 269 K CB -0.231 32.238 32.500 -0.051 0.000 0.712 269 K HN 0.373 nan 8.250 nan 0.000 0.441 270 K N -0.326 119.957 120.400 -0.194 0.000 2.113 270 K HA -0.193 4.129 4.320 0.003 0.000 0.208 270 K C 1.102 177.549 176.600 -0.256 0.000 1.047 270 K CA 1.749 57.849 56.287 -0.310 0.000 0.928 270 K CB -0.087 32.075 32.500 -0.563 0.000 0.716 270 K HN 0.341 nan 8.250 nan 0.000 0.446 271 Y N -0.364 119.916 120.300 -0.033 0.000 2.524 271 Y HA 0.095 4.647 4.550 0.003 0.000 0.266 271 Y C 1.283 177.161 175.900 -0.037 0.000 1.180 271 Y CA -0.250 57.825 58.100 -0.041 0.000 1.244 271 Y CB 0.819 39.240 38.460 -0.065 0.000 1.125 271 Y HN 0.163 nan 8.280 nan 0.000 0.524 272 S N -2.336 113.413 115.700 0.082 0.000 2.701 272 S HA 0.079 4.551 4.470 0.003 0.000 0.242 272 S C 1.470 176.076 174.600 0.009 0.000 1.025 272 S CA 0.300 58.525 58.200 0.042 0.000 1.016 272 S CB 0.119 63.332 63.200 0.021 0.000 0.977 272 S HN 0.378 nan 8.310 nan 0.000 0.546 273 Q N 0.435 120.239 119.800 0.007 0.000 2.364 273 Q HA 0.233 4.575 4.340 0.003 0.000 0.207 273 Q C 1.526 177.518 176.000 -0.014 0.000 0.970 273 Q CA 1.651 57.448 55.803 -0.011 0.000 0.888 273 Q CB -1.442 27.289 28.738 -0.012 0.000 0.951 273 Q HN 1.305 nan 8.270 nan 0.000 0.469 274 F N -0.347 119.601 119.950 -0.004 0.000 2.654 274 F HA 0.552 5.081 4.527 0.003 0.000 0.303 274 F C 0.473 176.260 175.800 -0.022 0.000 1.099 274 F CA -0.874 57.117 58.000 -0.015 0.000 1.270 274 F CB 0.301 39.297 39.000 -0.006 0.000 1.024 274 F HN 0.234 nan 8.300 nan 0.000 0.548 275 I N 1.600 122.161 120.570 -0.014 0.000 2.371 275 I HA 0.204 4.375 4.170 0.003 0.000 0.290 275 I C 0.954 177.024 176.117 -0.079 0.000 1.028 275 I CA -0.410 60.891 61.300 0.001 0.000 1.345 275 I CB -0.059 37.974 38.000 0.054 0.000 1.407 275 I HN 0.364 nan 8.210 nan 0.000 0.501 276 N N 6.441 125.021 118.700 -0.200 0.000 2.466 276 N HA 0.188 4.930 4.740 0.003 0.000 0.211 276 N C -0.273 174.701 175.510 -0.894 0.000 1.256 276 N CA 0.361 53.110 53.050 -0.502 0.000 0.840 276 N CB -0.348 37.779 38.487 -0.600 0.000 1.079 276 N HN 0.398 nan 8.380 nan 0.000 0.466 277 F N -1.148 118.772 119.950 -0.050 0.000 2.613 277 F HA 0.532 5.061 4.527 0.003 0.000 0.310 277 F C -2.364 173.382 175.800 -0.090 0.000 1.085 277 F CA -2.688 55.279 58.000 -0.055 0.000 0.945 277 F CB 2.358 41.329 39.000 -0.048 0.000 1.298 277 F HN -0.183 nan 8.300 nan 0.000 0.455 278 P HA 0.328 nan 4.420 nan 0.000 0.275 278 P C -0.795 176.350 177.300 -0.258 0.000 1.227 278 P CA 0.160 63.168 63.100 -0.154 0.000 0.781 278 P CB 1.307 32.909 31.700 -0.163 0.000 0.906 279 I N 3.753 124.099 120.570 -0.373 0.000 2.410 279 I HA 0.301 4.473 4.170 0.003 0.000 0.286 279 I C -0.231 175.675 176.117 -0.351 0.000 1.009 279 I CA -0.885 60.260 61.300 -0.258 0.000 1.111 279 I CB 1.006 38.956 38.000 -0.082 0.000 1.262 279 I HN 0.282 nan 8.210 nan 0.000 0.443 280 Y N 4.959 125.290 120.300 0.052 0.000 2.496 280 Y HA 0.651 5.202 4.550 0.003 0.000 0.331 280 Y C 0.033 176.134 175.900 0.336 0.000 1.140 280 Y CA -0.982 57.228 58.100 0.183 0.000 1.166 280 Y CB 1.810 40.355 38.460 0.141 0.000 1.249 280 Y HN 0.127 nan 8.280 nan 0.000 0.479 281 V N 1.553 121.850 119.914 0.638 0.000 2.524 281 V HA 0.062 4.184 4.120 0.003 0.000 0.297 281 V C -0.912 175.551 176.094 0.615 0.000 1.035 281 V CA -1.317 61.323 62.300 0.567 0.000 0.867 281 V CB 1.505 33.521 31.823 0.322 0.000 1.004 281 V HN 0.856 nan 8.190 nan 0.000 0.426 282 W N 5.164 126.687 121.300 0.373 0.000 2.712 282 W HA 0.212 4.874 4.660 0.003 0.000 0.345 282 W C -0.209 176.397 176.519 0.146 0.000 1.424 282 W CA 0.678 58.008 57.345 -0.025 0.000 1.375 282 W CB 0.714 30.034 29.460 -0.233 0.000 1.483 282 W HN 0.575 nan 8.180 nan 0.000 0.561 283 S N 3.077 118.649 115.700 -0.212 0.000 2.677 283 S HA 0.527 4.999 4.470 0.003 0.000 0.304 283 S C -0.422 173.764 174.600 -0.691 0.000 1.108 283 S CA -0.733 57.295 58.200 -0.287 0.000 0.944 283 S CB 2.072 65.175 63.200 -0.160 0.000 1.127 283 S HN 0.439 nan 8.310 nan 0.000 0.511 284 S N -0.237 114.935 115.700 -0.881 0.000 2.513 284 S HA 0.800 5.271 4.470 0.003 0.000 0.299 284 S C 0.360 174.558 174.600 -0.671 0.000 1.087 284 S CA -0.513 56.931 58.200 -1.260 0.000 1.012 284 S CB 1.577 63.510 63.200 -2.111 0.000 1.044 284 S HN 0.792 nan 8.310 nan 0.000 0.485 285 K N 1.349 121.423 120.400 -0.543 0.000 2.107 285 K HA 0.581 4.903 4.320 0.003 0.000 0.211 285 K C 0.965 177.407 176.600 -0.262 0.000 1.024 285 K CA 1.225 57.320 56.287 -0.320 0.000 0.953 285 K CB -1.669 30.688 32.500 -0.239 0.000 0.831 285 K HN 1.243 nan 8.250 nan 0.000 0.454 328 K N 0.893 121.288 120.400 -0.008 0.000 2.235 328 K HA 0.888 5.210 4.320 0.003 0.000 0.266 328 K C 0.078 176.664 176.600 -0.023 0.000 0.980 328 K CA -0.128 56.156 56.287 -0.005 0.000 0.849 328 K CB 1.431 33.924 32.500 -0.011 0.000 1.098 328 K HN 0.660 nan 8.250 nan 0.000 0.445 329 T N 1.160 115.717 114.554 0.005 0.000 2.829 329 T HA 0.593 4.945 4.350 0.003 0.000 0.280 329 T C -0.784 173.906 174.700 -0.017 0.000 0.999 329 T CA -0.611 61.467 62.100 -0.037 0.000 0.983 329 T CB 1.415 70.324 68.868 0.069 0.000 0.968 329 T HN 0.390 nan 8.240 nan 0.000 0.446 330 V N 3.069 122.877 119.914 -0.177 0.000 2.483 330 V HA 0.491 4.613 4.120 0.003 0.000 0.297 330 V C -1.209 174.674 176.094 -0.352 0.000 1.027 330 V CA -1.075 61.144 62.300 -0.135 0.000 0.855 330 V CB 1.245 32.992 31.823 -0.127 0.000 0.995 330 V HN 0.845 nan 8.190 nan 0.000 0.424 331 W N 2.540 123.626 121.300 -0.357 0.000 2.570 331 W HA 0.791 5.452 4.660 0.003 0.000 0.337 331 W C -0.037 175.890 176.519 -0.987 0.000 1.067 331 W CA -0.156 56.741 57.345 -0.746 0.000 1.229 331 W CB 1.444 30.404 29.460 -0.833 0.000 1.355 331 W HN 0.615 nan 8.180 nan 0.000 0.555 332 D N -0.192 119.535 120.400 -1.121 0.000 2.807 332 D HA 0.192 4.833 4.640 0.003 0.000 0.279 332 D C -1.878 174.118 176.300 -0.507 0.000 1.247 332 D CA -1.006 52.499 54.000 -0.825 0.000 0.749 332 D CB 0.643 41.281 40.800 -0.271 0.000 1.264 332 D HN 0.281 nan 8.370 nan 0.000 0.421 333 W N 1.431 122.791 121.300 0.101 0.000 2.253 333 W HA 0.316 4.978 4.660 0.003 0.000 0.322 333 W C 0.669 177.311 176.519 0.205 0.000 1.342 333 W CA -0.201 57.278 57.345 0.223 0.000 1.218 333 W CB 0.540 30.012 29.460 0.019 0.000 1.205 333 W HN 0.159 nan 8.180 nan 0.000 0.551 334 E N 3.809 124.331 120.200 0.537 0.000 2.114 334 E HA 0.175 4.526 4.350 0.003 0.000 0.266 334 E C -1.021 175.810 176.600 0.385 0.000 0.896 334 E CA -1.189 55.422 56.400 0.353 0.000 0.750 334 E CB 0.970 30.771 29.700 0.168 0.000 1.121 334 E HN 0.359 nan 8.360 nan 0.000 0.413 335 L N 5.123 126.541 121.223 0.325 0.000 2.559 335 L HA -0.030 4.312 4.340 0.003 0.000 0.274 335 L C 0.548 177.405 176.870 -0.023 0.000 1.205 335 L CA 0.729 55.560 54.840 -0.016 0.000 0.907 335 L CB 0.508 42.568 42.059 0.001 0.000 1.153 335 L HN 0.790 nan 8.230 nan 0.000 0.490 336 M N 3.143 122.688 119.600 -0.091 0.000 2.414 336 M HA 0.190 4.672 4.480 0.003 0.000 0.251 336 M C -0.073 176.193 176.300 -0.056 0.000 1.116 336 M CA 0.247 55.525 55.300 -0.038 0.000 1.056 336 M CB -0.992 31.603 32.600 -0.008 0.000 1.388 336 M HN 0.829 nan 8.290 nan 0.000 0.487 337 N N 0.000 118.644 118.700 -0.093 0.000 1.763 337 N HA 0.000 4.742 4.740 0.003 0.000 0.220 337 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 337 N CB 0.000 38.447 38.487 -0.067 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667