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 1y0s_1_A DATA FIRST_RESID 206 DATA SEQUENCE PQVADLKAFS KHIYNAYLKN FNMTKKKARS ILTGXXXXXA PFVIHDIETL DATA SEQUENCE WQAEKGLVWX XXXXGLPPYK EISVHVFYRC QCTTVETVRE LTEFAKSIPS DATA SEQUENCE FSSLFLNDQV TLLKYGVHEA IFAMLASIVN KDGLLVANGS GFVTREFLRS DATA SEQUENCE LRKPFSDIIE PKFEFAVKFN ALELDDSDLA LFIAAIILCG DRPGLMNVPR DATA SEQUENCE VEAIQDTILR ALEFHLQANH PDAQYLFPKL LQKMADLRQL VTEHAQMMQR DATA SEQUENCE IKKTETETSL HPLLQEIYKD 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 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P C 0.000 177.257 177.300 -0.072 0.000 1.155 206 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 206 P CB 0.000 31.665 31.700 -0.059 0.000 0.726 207 Q N 0.503 120.245 119.800 -0.097 0.000 1.994 207 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 207 Q C 1.687 177.570 176.000 -0.195 0.000 0.976 207 Q CA 1.873 57.623 55.803 -0.089 0.000 0.828 207 Q CB -0.250 28.462 28.738 -0.043 0.000 0.894 207 Q HN 0.092 nan 8.270 nan 0.000 0.432 208 V N 1.213 120.860 119.914 -0.445 0.000 2.828 208 V HA -0.249 3.871 4.120 0.000 0.000 0.260 208 V C 1.968 177.907 176.094 -0.258 0.000 1.101 208 V CA 1.598 63.506 62.300 -0.654 0.000 1.123 208 V CB -0.859 30.500 31.823 -0.773 0.000 0.704 208 V HN 0.493 nan 8.190 nan 0.000 0.493 209 A N 0.129 122.860 122.820 -0.149 0.000 1.887 209 A HA -0.092 4.228 4.320 0.000 0.000 0.210 209 A C 2.031 179.612 177.584 -0.006 0.000 1.221 209 A CA 1.128 53.128 52.037 -0.062 0.000 0.635 209 A CB -0.503 18.466 19.000 -0.052 0.000 0.881 209 A HN 0.504 nan 8.150 nan 0.000 0.456 210 D N 0.059 120.456 120.400 -0.004 0.000 2.178 210 D HA -0.119 4.522 4.640 0.000 0.000 0.201 210 D C 1.717 178.073 176.300 0.092 0.000 0.980 210 D CA 1.114 55.137 54.000 0.038 0.000 0.842 210 D CB -0.174 40.639 40.800 0.021 0.000 0.948 210 D HN 0.401 nan 8.370 nan 0.000 0.472 211 L N -0.569 120.705 121.223 0.086 0.000 2.217 211 L HA -0.050 4.290 4.340 0.000 0.000 0.211 211 L C 2.887 179.900 176.870 0.238 0.000 1.107 211 L CA 1.187 56.130 54.840 0.170 0.000 0.783 211 L CB -0.681 41.490 42.059 0.186 0.000 0.919 211 L HN 0.121 nan 8.230 nan 0.000 0.442 212 K N 0.744 121.242 120.400 0.163 0.000 2.009 212 K HA -0.168 4.152 4.320 0.000 0.000 0.210 212 K C 2.258 178.970 176.600 0.187 0.000 1.049 212 K CA 1.687 58.075 56.287 0.169 0.000 0.929 212 K CB -1.359 31.205 32.500 0.107 0.000 0.714 212 K HN 0.398 nan 8.250 nan 0.000 0.440 213 A N 0.205 123.126 122.820 0.169 0.000 1.859 213 A HA -0.080 4.240 4.320 0.000 0.000 0.217 213 A C 2.212 179.928 177.584 0.220 0.000 1.198 213 A CA 2.061 54.201 52.037 0.171 0.000 0.629 213 A CB -0.831 18.258 19.000 0.148 0.000 0.830 213 A HN 0.754 nan 8.150 nan 0.000 0.446 214 F N 0.940 120.950 119.950 0.100 0.000 2.147 214 F HA -0.234 4.294 4.527 0.000 0.000 0.301 214 F C 2.773 178.652 175.800 0.133 0.000 1.084 214 F CA 2.108 60.164 58.000 0.094 0.000 1.268 214 F CB -0.264 38.776 39.000 0.067 0.000 1.009 214 F HN 0.266 nan 8.300 nan 0.000 0.486 215 S N 0.105 115.984 115.700 0.298 0.000 2.357 215 S HA -0.160 4.310 4.470 0.000 0.000 0.221 215 S C 2.378 177.047 174.600 0.115 0.000 1.031 215 S CA 1.888 60.194 58.200 0.178 0.000 0.982 215 S CB -0.601 62.702 63.200 0.173 0.000 0.853 215 S HN 0.471 nan 8.310 nan 0.000 0.458 216 K N 1.322 121.815 120.400 0.154 0.000 2.057 216 K HA -0.149 4.171 4.320 0.000 0.000 0.207 216 K C 2.159 178.851 176.600 0.153 0.000 1.049 216 K CA 1.852 58.245 56.287 0.177 0.000 0.931 216 K CB -1.864 30.729 32.500 0.156 0.000 0.714 216 K HN 0.756 nan 8.250 nan 0.000 0.440 217 H N 0.438 119.517 119.070 0.014 0.000 2.352 217 H HA 0.021 4.578 4.556 0.000 0.000 0.299 217 H C 2.023 177.327 175.328 -0.041 0.000 1.097 217 H CA 1.895 57.917 56.048 -0.043 0.000 1.311 217 H CB -0.065 29.620 29.762 -0.129 0.000 1.377 217 H HN 0.436 nan 8.280 nan 0.000 0.504 218 I N -0.200 120.447 120.570 0.128 0.000 2.315 218 I HA -0.283 3.887 4.170 0.000 0.000 0.248 218 I C 2.362 178.689 176.117 0.349 0.000 1.117 218 I CA 0.925 62.332 61.300 0.177 0.000 1.404 218 I CB -0.509 37.544 38.000 0.087 0.000 1.071 218 I HN 0.183 nan 8.210 nan 0.000 0.419 219 Y N 2.567 122.925 120.300 0.097 0.000 2.224 219 Y HA -0.228 4.323 4.550 0.000 0.000 0.289 219 Y C 2.347 178.328 175.900 0.135 0.000 1.146 219 Y CA 1.337 59.482 58.100 0.076 0.000 1.182 219 Y CB -0.535 37.925 38.460 -0.001 0.000 0.983 219 Y HN 0.228 nan 8.280 nan 0.000 0.524 220 N N 0.254 118.965 118.700 0.018 0.000 2.142 220 N HA -0.125 4.615 4.740 0.000 0.000 0.186 220 N C 2.068 177.547 175.510 -0.052 0.000 1.023 220 N CA 1.354 54.332 53.050 -0.121 0.000 0.852 220 N CB -0.726 37.656 38.487 -0.175 0.000 0.998 220 N HN 0.438 nan 8.380 nan 0.000 0.424 221 A N 0.667 123.521 122.820 0.057 0.000 1.908 221 A HA -0.208 4.112 4.320 0.000 0.000 0.218 221 A C 2.171 179.881 177.584 0.210 0.000 1.181 221 A CA 1.222 53.343 52.037 0.141 0.000 0.627 221 A CB -1.069 18.058 19.000 0.212 0.000 0.818 221 A HN 0.401 nan 8.150 nan 0.000 0.445 222 Y N 0.017 120.412 120.300 0.158 0.000 2.128 222 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 222 Y C 1.957 177.794 175.900 -0.104 0.000 1.154 222 Y CA 1.854 59.904 58.100 -0.085 0.000 1.149 222 Y CB -0.271 38.233 38.460 0.074 0.000 0.976 222 Y HN 0.197 nan 8.280 nan 0.000 0.505 223 L N 1.052 122.319 121.223 0.074 0.000 2.093 223 L HA -0.176 4.164 4.340 0.000 0.000 0.208 223 L C 2.431 179.229 176.870 -0.120 0.000 1.085 223 L CA 1.950 56.750 54.840 -0.066 0.000 0.755 223 L CB -1.280 40.641 42.059 -0.229 0.000 0.904 223 L HN 0.290 nan 8.230 nan 0.000 0.435 224 K N -0.979 119.345 120.400 -0.126 0.000 2.211 224 K HA -0.106 4.214 4.320 0.000 0.000 0.203 224 K C 1.495 177.990 176.600 -0.176 0.000 1.050 224 K CA 1.168 57.378 56.287 -0.129 0.000 0.945 224 K CB 0.175 32.610 32.500 -0.108 0.000 0.732 224 K HN 0.356 nan 8.250 nan 0.000 0.451 225 N N -0.740 117.781 118.700 -0.298 0.000 2.397 225 N HA 0.041 4.781 4.740 0.000 0.000 0.190 225 N C -0.532 174.670 175.510 -0.514 0.000 1.099 225 N CA 0.145 52.937 53.050 -0.430 0.000 0.876 225 N CB 0.423 38.581 38.487 -0.547 0.000 1.143 225 N HN -0.040 nan 8.380 nan 0.000 0.468 226 F N 1.959 121.726 119.950 -0.304 0.000 2.410 226 F HA 0.194 4.721 4.527 0.000 0.000 0.348 226 F C 1.757 177.418 175.800 -0.231 0.000 1.106 226 F CA -0.968 56.829 58.000 -0.338 0.000 1.163 226 F CB 0.660 39.292 39.000 -0.614 0.000 1.129 226 F HN -0.092 nan 8.300 nan 0.000 0.516 227 N N 2.246 120.986 118.700 0.067 0.000 2.149 227 N HA -0.175 4.565 4.740 0.000 0.000 0.188 227 N C 0.092 175.606 175.510 0.007 0.000 1.019 227 N CA 1.316 54.376 53.050 0.016 0.000 0.857 227 N CB 0.031 38.531 38.487 0.020 0.000 0.997 227 N HN 0.601 nan 8.380 nan 0.000 0.426 228 M N 0.180 119.779 119.600 -0.002 0.000 2.204 228 M HA 0.288 4.768 4.480 0.000 0.000 0.293 228 M C -1.013 175.280 176.300 -0.011 0.000 0.994 228 M CA -0.586 54.712 55.300 -0.003 0.000 0.925 228 M CB 1.765 34.366 32.600 0.001 0.000 1.577 228 M HN 0.118 nan 8.290 nan 0.000 0.439 229 T N 0.732 115.310 114.554 0.039 0.000 2.922 229 T HA 0.358 4.708 4.350 0.000 0.000 0.285 229 T C 0.785 175.555 174.700 0.116 0.000 1.005 229 T CA -0.705 61.465 62.100 0.116 0.000 1.061 229 T CB 1.414 70.388 68.868 0.176 0.000 1.007 229 T HN 0.909 nan 8.240 nan 0.000 0.502 230 K N 0.943 121.439 120.400 0.160 0.000 2.147 230 K HA -0.131 4.189 4.320 0.000 0.000 0.205 230 K C 2.178 178.840 176.600 0.102 0.000 1.049 230 K CA 1.162 57.521 56.287 0.121 0.000 0.936 230 K CB -0.113 32.464 32.500 0.127 0.000 0.722 230 K HN 0.711 nan 8.250 nan 0.000 0.446 231 K N 1.283 121.754 120.400 0.117 0.000 1.978 231 K HA -0.233 4.087 4.320 0.000 0.000 0.214 231 K C 2.146 178.790 176.600 0.073 0.000 1.049 231 K CA 1.934 58.276 56.287 0.092 0.000 0.939 231 K CB -0.158 32.406 32.500 0.107 0.000 0.721 231 K HN 0.015 nan 8.250 nan 0.000 0.441 232 K N 0.013 120.457 120.400 0.073 0.000 2.113 232 K HA -0.198 4.123 4.320 0.000 0.000 0.208 232 K C 1.912 178.544 176.600 0.054 0.000 1.047 232 K CA 1.398 57.718 56.287 0.055 0.000 0.928 232 K CB -0.174 32.355 32.500 0.049 0.000 0.716 232 K HN 0.292 nan 8.250 nan 0.000 0.446 233 A N 1.545 124.403 122.820 0.064 0.000 1.832 233 A HA -0.132 4.188 4.320 0.000 0.000 0.214 233 A C 2.064 179.690 177.584 0.069 0.000 1.200 233 A CA 1.205 53.283 52.037 0.069 0.000 0.610 233 A CB -0.502 18.543 19.000 0.075 0.000 0.842 233 A HN 0.215 nan 8.150 nan 0.000 0.444 234 R N 0.211 120.750 120.500 0.066 0.000 2.117 234 R HA -0.128 4.212 4.340 0.000 0.000 0.243 234 R C 2.585 178.909 176.300 0.039 0.000 1.143 234 R CA 1.462 57.596 56.100 0.055 0.000 0.968 234 R CB -1.461 28.868 30.300 0.049 0.000 0.863 234 R HN 0.634 nan 8.270 nan 0.000 0.444 235 S N 0.908 116.631 115.700 0.037 0.000 2.398 235 S HA -0.163 4.307 4.470 0.000 0.000 0.220 235 S C 2.093 176.704 174.600 0.017 0.000 1.038 235 S CA 1.617 59.832 58.200 0.025 0.000 1.080 235 S CB -0.333 62.883 63.200 0.028 0.000 1.039 235 S HN 0.291 nan 8.310 nan 0.000 0.419 236 I N 1.351 121.936 120.570 0.024 0.000 2.236 236 I HA -0.220 3.950 4.170 0.000 0.000 0.249 236 I C 2.199 178.314 176.117 -0.002 0.000 1.102 236 I CA 1.362 62.672 61.300 0.016 0.000 1.365 236 I CB -0.433 37.589 38.000 0.036 0.000 1.051 236 I HN 0.351 nan 8.210 nan 0.000 0.420 237 L N 0.103 121.336 121.223 0.016 0.000 2.395 237 L HA -0.106 4.234 4.340 0.000 0.000 0.218 237 L C 2.542 179.389 176.870 -0.038 0.000 1.130 237 L CA 1.297 56.132 54.840 -0.009 0.000 0.826 237 L CB -0.686 41.413 42.059 0.067 0.000 0.941 237 L HN 0.447 nan 8.230 nan 0.000 0.451 238 T N -3.403 111.139 114.554 -0.019 0.000 2.953 238 T HA 0.128 4.478 4.350 0.000 0.000 0.247 238 T C 1.275 175.955 174.700 -0.034 0.000 1.029 238 T CA 0.386 62.473 62.100 -0.022 0.000 1.144 238 T CB -0.556 68.309 68.868 -0.005 0.000 0.870 238 T HN 0.229 nan 8.240 nan 0.000 0.446 246 P HA 0.459 nan 4.420 nan 0.000 0.275 246 P C -0.778 176.614 177.300 0.154 0.000 1.227 246 P CA -0.133 63.023 63.100 0.093 0.000 0.781 246 P CB 0.368 32.136 31.700 0.114 0.000 0.906 247 F N 3.346 123.299 119.950 0.005 0.000 2.504 247 F HA 0.117 4.644 4.527 0.001 0.000 0.369 247 F C -0.123 175.727 175.800 0.083 0.000 1.082 247 F CA -0.584 57.426 58.000 0.018 0.000 1.216 247 F CB 0.393 39.380 39.000 -0.022 0.000 1.108 247 F HN 0.033 nan 8.300 nan 0.000 0.554 248 V N 8.508 128.211 119.914 -0.351 0.000 2.455 248 V HA 0.136 4.256 4.120 0.000 0.000 0.273 248 V C 0.449 176.295 176.094 -0.414 0.000 1.045 248 V CA -0.346 61.826 62.300 -0.215 0.000 0.976 248 V CB 0.716 32.492 31.823 -0.078 0.000 0.993 248 V HN 0.520 nan 8.190 nan 0.000 0.475 249 I N 6.191 126.655 120.570 -0.177 0.000 2.307 249 I HA 0.338 4.509 4.170 0.000 0.000 0.289 249 I C 0.691 176.711 176.117 -0.161 0.000 1.021 249 I CA -0.188 60.980 61.300 -0.219 0.000 1.224 249 I CB 0.626 38.567 38.000 -0.097 0.000 1.376 249 I HN 0.941 nan 8.210 nan 0.000 0.470 250 H N 2.420 121.266 119.070 -0.374 0.000 3.233 250 H HA 0.398 4.954 4.556 0.000 0.000 0.263 250 H C -0.835 174.268 175.328 -0.376 0.000 1.168 250 H CA -0.602 55.295 56.048 -0.252 0.000 1.159 250 H CB 0.415 30.124 29.762 -0.087 0.000 1.593 250 H HN 0.572 nan 8.280 nan 0.000 0.580 251 D N -0.999 118.744 120.400 -1.095 0.000 2.809 251 D HA 0.067 4.707 4.640 0.000 0.000 0.336 251 D C 0.582 176.540 176.300 -0.570 0.000 1.367 251 D CA -0.706 52.832 54.000 -0.770 0.000 0.815 251 D CB 0.118 40.602 40.800 -0.527 0.000 1.381 251 D HN 0.011 nan 8.370 nan 0.000 0.471 252 I N -0.338 120.123 120.570 -0.181 0.000 2.208 252 I HA -0.206 3.964 4.170 0.000 0.000 0.245 252 I C 2.338 178.471 176.117 0.028 0.000 1.097 252 I CA 1.870 63.166 61.300 -0.007 0.000 1.363 252 I CB -0.309 37.724 38.000 0.055 0.000 1.051 252 I HN 0.601 nan 8.210 nan 0.000 0.413 253 E N 1.551 121.741 120.200 -0.016 0.000 2.033 253 E HA -0.271 4.079 4.350 0.000 0.000 0.199 253 E C 2.068 178.787 176.600 0.198 0.000 1.011 253 E CA 2.909 59.367 56.400 0.096 0.000 0.815 253 E CB -0.457 29.268 29.700 0.041 0.000 0.755 253 E HN 0.544 nan 8.360 nan 0.000 0.451 254 T N -0.940 113.634 114.554 0.034 0.000 2.995 254 T HA -0.043 4.307 4.350 0.000 0.000 0.269 254 T C 2.027 176.835 174.700 0.180 0.000 1.091 254 T CA 0.937 63.105 62.100 0.113 0.000 1.128 254 T CB -0.318 68.432 68.868 -0.197 0.000 0.891 254 T HN 0.219 nan 8.240 nan 0.000 0.492 255 L N -1.016 120.248 121.223 0.067 0.000 2.044 255 L HA 0.087 4.428 4.340 0.000 0.000 0.205 255 L C 2.482 179.539 176.870 0.311 0.000 1.075 255 L CA 1.681 56.635 54.840 0.190 0.000 0.747 255 L CB -0.420 41.724 42.059 0.141 0.000 0.903 255 L HN 0.475 nan 8.230 nan 0.000 0.435 256 W N 1.051 122.412 121.300 0.103 0.000 2.363 256 W HA -0.265 4.395 4.660 -0.000 0.000 0.296 256 W C 2.519 179.114 176.519 0.127 0.000 1.212 256 W CA 1.876 59.267 57.345 0.076 0.000 1.260 256 W CB -0.217 29.252 29.460 0.015 0.000 1.131 256 W HN 0.226 nan 8.180 nan 0.000 0.530 257 Q N 0.362 120.246 119.800 0.140 0.000 1.993 257 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 257 Q C 2.509 178.487 176.000 -0.038 0.000 0.984 257 Q CA 2.872 58.647 55.803 -0.047 0.000 0.837 257 Q CB -0.812 28.107 28.738 0.302 0.000 0.902 257 Q HN 0.253 nan 8.270 nan 0.000 0.423 258 A N 0.674 123.689 122.820 0.326 0.000 1.892 258 A HA -0.282 4.039 4.320 0.000 0.000 0.218 258 A C 1.934 179.721 177.584 0.339 0.000 1.188 258 A CA 1.826 54.063 52.037 0.334 0.000 0.631 258 A CB -0.834 18.466 19.000 0.499 0.000 0.822 258 A HN 0.419 nan 8.150 nan 0.000 0.447 259 E N 0.273 120.722 120.200 0.415 0.000 2.019 259 E HA -0.241 4.110 4.350 0.000 0.000 0.208 259 E C 1.855 178.536 176.600 0.135 0.000 1.030 259 E CA 1.633 58.248 56.400 0.358 0.000 0.856 259 E CB -0.584 29.189 29.700 0.122 0.000 0.781 259 E HN 0.667 nan 8.360 nan 0.000 0.471 260 K N -1.053 119.246 120.400 -0.167 0.000 1.974 260 K HA -0.222 4.098 4.320 0.000 0.000 0.232 260 K C 2.032 178.574 176.600 -0.097 0.000 1.027 260 K CA 1.940 58.093 56.287 -0.222 0.000 1.049 260 K CB -0.510 31.692 32.500 -0.497 0.000 0.732 260 K HN 0.349 nan 8.250 nan 0.000 0.452 261 G N -1.179 107.530 108.800 -0.152 0.000 2.649 261 G HA2 0.182 4.142 3.960 0.000 0.000 0.199 261 G HA3 0.182 4.142 3.960 0.000 0.000 0.199 261 G C 1.708 176.524 174.900 -0.140 0.000 1.085 261 G CA 0.511 45.548 45.100 -0.105 0.000 0.804 261 G HN 0.285 nan 8.290 nan 0.000 0.671 262 L N 0.370 121.454 121.223 -0.232 0.000 2.085 262 L HA -0.033 4.307 4.340 0.000 0.000 0.218 262 L C 2.614 179.329 176.870 -0.258 0.000 1.080 262 L CA 3.278 57.900 54.840 -0.364 0.000 0.776 262 L CB -1.346 40.326 42.059 -0.645 0.000 0.891 262 L HN 0.249 nan 8.230 nan 0.000 0.437 263 V N -4.456 115.355 119.914 -0.171 0.000 3.279 263 V HA 0.150 4.270 4.120 0.000 0.000 0.213 263 V C 1.271 177.224 176.094 -0.234 0.000 1.335 263 V CA -0.342 61.803 62.300 -0.260 0.000 1.317 263 V CB -0.191 31.354 31.823 -0.464 0.000 1.209 263 V HN 0.670 nan 8.190 nan 0.000 0.525 271 L N 0.196 121.400 121.223 -0.031 0.000 2.376 271 L HA 0.591 4.931 4.340 0.000 0.000 0.267 271 L C -1.746 175.057 176.870 -0.112 0.000 1.035 271 L CA -1.511 53.282 54.840 -0.080 0.000 0.800 271 L CB 0.618 42.666 42.059 -0.019 0.000 1.290 271 L HN -0.088 nan 8.230 nan 0.000 0.462 272 P HA 0.139 nan 4.420 nan 0.000 0.270 272 P C -2.392 174.889 177.300 -0.030 0.000 1.223 272 P CA -0.717 62.210 63.100 -0.289 0.000 0.785 272 P CB -0.415 30.826 31.700 -0.764 0.000 0.923 273 P HA -0.119 nan 4.420 nan 0.000 0.264 273 P C -0.375 177.052 177.300 0.212 0.000 1.179 273 P CA 0.169 63.339 63.100 0.118 0.000 0.763 273 P CB 0.270 32.022 31.700 0.087 0.000 0.806 274 Y N 2.689 123.064 120.300 0.126 0.000 2.709 274 Y HA 0.111 4.662 4.550 0.001 0.000 0.348 274 Y C 1.653 177.628 175.900 0.125 0.000 1.267 274 Y CA 2.277 60.460 58.100 0.138 0.000 1.486 274 Y CB 0.414 38.911 38.460 0.060 0.000 1.356 274 Y HN 0.612 nan 8.280 nan 0.000 0.639 275 K N 2.238 122.298 120.400 -0.566 0.000 2.929 275 K HA 0.314 4.635 4.320 0.000 0.000 0.188 275 K C -0.134 176.206 176.600 -0.433 0.000 1.654 275 K CA 0.654 56.764 56.287 -0.295 0.000 1.349 275 K CB 0.351 32.766 32.500 -0.141 0.000 1.879 275 K HN 0.776 nan 8.250 nan 0.000 0.626 276 E N -1.427 118.285 120.200 -0.813 0.000 2.398 276 E HA 0.348 4.698 4.350 0.000 0.000 0.280 276 E C -0.262 176.095 176.600 -0.405 0.000 1.122 276 E CA -0.098 56.043 56.400 -0.431 0.000 0.873 276 E CB 1.115 30.671 29.700 -0.240 0.000 1.294 276 E HN 0.009 nan 8.360 nan 0.000 0.435 277 I N 0.992 121.519 120.570 -0.072 0.000 2.076 277 I HA -0.252 3.918 4.170 0.000 0.000 0.237 277 I C 2.196 178.273 176.117 -0.067 0.000 1.059 277 I CA 1.704 63.039 61.300 0.058 0.000 1.317 277 I CB -0.399 37.686 38.000 0.141 0.000 1.037 277 I HN 0.454 nan 8.210 nan 0.000 0.398 278 S N 0.280 115.874 115.700 -0.177 0.000 2.374 278 S HA -0.169 4.302 4.470 0.000 0.000 0.227 278 S C 2.067 176.258 174.600 -0.682 0.000 1.037 278 S CA 1.524 59.520 58.200 -0.341 0.000 1.024 278 S CB -0.422 62.619 63.200 -0.264 0.000 0.861 278 S HN 0.243 nan 8.310 nan 0.000 0.456 279 V N 1.156 120.590 119.914 -0.800 0.000 2.427 279 V HA -0.173 3.947 4.120 0.000 0.000 0.248 279 V C 2.209 177.839 176.094 -0.774 0.000 1.051 279 V CA 2.105 63.809 62.300 -0.993 0.000 1.048 279 V CB -0.826 30.489 31.823 -0.846 0.000 0.666 279 V HN 0.543 nan 8.190 nan 0.000 0.456 280 H N 0.420 119.163 119.070 -0.545 0.000 2.319 280 H HA -0.165 4.391 4.556 0.000 0.000 0.299 280 H C 2.056 177.306 175.328 -0.130 0.000 1.092 280 H CA 2.362 58.259 56.048 -0.253 0.000 1.302 280 H CB -0.309 29.411 29.762 -0.070 0.000 1.373 280 H HN 0.175 nan 8.280 nan 0.000 0.497 281 V N 0.283 120.104 119.914 -0.154 0.000 2.343 281 V HA -0.236 3.884 4.120 0.000 0.000 0.247 281 V C 2.327 178.371 176.094 -0.084 0.000 1.051 281 V CA 1.859 64.099 62.300 -0.100 0.000 1.036 281 V CB -0.932 30.881 31.823 -0.017 0.000 0.654 281 V HN 0.400 nan 8.190 nan 0.000 0.451 282 F N 0.241 119.999 119.950 -0.320 0.000 2.126 282 F HA -0.221 4.306 4.527 0.000 0.000 0.299 282 F C 2.298 178.069 175.800 -0.049 0.000 1.096 282 F CA 1.583 59.460 58.000 -0.205 0.000 1.255 282 F CB -0.524 38.230 39.000 -0.410 0.000 0.997 282 F HN 0.176 nan 8.300 nan 0.000 0.479 283 Y N 0.466 120.664 120.300 -0.169 0.000 2.181 283 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 283 Y C 2.642 178.379 175.900 -0.271 0.000 1.146 283 Y CA 1.175 59.131 58.100 -0.241 0.000 1.164 283 Y CB -1.101 37.248 38.460 -0.185 0.000 0.982 283 Y HN -0.028 nan 8.280 nan 0.000 0.515 284 R N -0.608 119.798 120.500 -0.157 0.000 2.083 284 R HA -0.178 4.162 4.340 0.000 0.000 0.237 284 R C 2.397 178.650 176.300 -0.078 0.000 1.137 284 R CA 1.421 57.415 56.100 -0.176 0.000 0.951 284 R CB -1.495 28.670 30.300 -0.224 0.000 0.851 284 R HN 0.361 nan 8.270 nan 0.000 0.434 285 C N 0.864 120.120 119.300 -0.072 0.000 2.401 285 C HA -0.126 4.334 4.460 0.000 0.000 0.276 285 C C 2.759 177.693 174.990 -0.094 0.000 1.233 285 C CA 0.779 59.769 59.018 -0.047 0.000 1.753 285 C CB -0.828 26.898 27.740 -0.023 0.000 2.029 285 C HN 0.527 nan 8.230 nan 0.000 0.478 286 Q N -0.844 118.850 119.800 -0.176 0.000 2.046 286 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 286 Q C 2.424 178.354 176.000 -0.117 0.000 0.975 286 Q CA 1.914 57.622 55.803 -0.158 0.000 0.836 286 Q CB -0.328 28.313 28.738 -0.161 0.000 0.896 286 Q HN 0.729 nan 8.270 nan 0.000 0.428 287 C N 0.169 119.419 119.300 -0.083 0.000 2.413 287 C HA -0.141 4.320 4.460 0.000 0.000 0.276 287 C C 2.823 177.782 174.990 -0.051 0.000 1.248 287 C CA 1.241 60.224 59.018 -0.059 0.000 1.742 287 C CB -1.093 26.620 27.740 -0.045 0.000 2.017 287 C HN 0.577 nan 8.230 nan 0.000 0.481 288 T N 0.340 114.875 114.554 -0.031 0.000 2.746 288 T HA -0.155 4.195 4.350 0.000 0.000 0.267 288 T C 1.832 176.495 174.700 -0.061 0.000 1.039 288 T CA 2.139 64.231 62.100 -0.014 0.000 1.142 288 T CB -0.461 68.418 68.868 0.019 0.000 0.866 288 T HN 0.592 nan 8.240 nan 0.000 0.444 289 T N 1.748 116.248 114.554 -0.089 0.000 2.746 289 T HA -0.061 4.289 4.350 0.000 0.000 0.267 289 T C 2.157 176.749 174.700 -0.179 0.000 1.039 289 T CA 0.799 62.813 62.100 -0.143 0.000 1.142 289 T CB -0.481 68.317 68.868 -0.117 0.000 0.866 289 T HN 0.127 nan 8.240 nan 0.000 0.444 290 V N 1.401 121.199 119.914 -0.194 0.000 2.343 290 V HA -0.152 3.968 4.120 0.000 0.000 0.247 290 V C 2.624 178.631 176.094 -0.144 0.000 1.051 290 V CA 1.872 64.027 62.300 -0.242 0.000 1.036 290 V CB -0.530 31.073 31.823 -0.367 0.000 0.654 290 V HN 0.401 nan 8.190 nan 0.000 0.451 291 E N 0.471 120.614 120.200 -0.095 0.000 2.072 291 E HA -0.175 4.175 4.350 0.000 0.000 0.191 291 E C 2.168 178.742 176.600 -0.042 0.000 0.985 291 E CA 2.025 58.395 56.400 -0.049 0.000 0.801 291 E CB -0.517 29.171 29.700 -0.019 0.000 0.750 291 E HN 0.589 nan 8.360 nan 0.000 0.452 292 T N -0.245 114.270 114.554 -0.065 0.000 2.915 292 T HA -0.055 4.295 4.350 0.000 0.000 0.269 292 T C 1.832 176.497 174.700 -0.058 0.000 1.071 292 T CA 1.036 63.102 62.100 -0.056 0.000 1.132 292 T CB -0.127 68.669 68.868 -0.120 0.000 0.878 292 T HN -0.002 nan 8.240 nan 0.000 0.479 293 V N 1.508 121.353 119.914 -0.114 0.000 2.427 293 V HA -0.120 4.000 4.120 0.000 0.000 0.248 293 V C 2.617 178.680 176.094 -0.051 0.000 1.051 293 V CA 1.423 63.654 62.300 -0.115 0.000 1.048 293 V CB -0.503 31.222 31.823 -0.163 0.000 0.666 293 V HN 0.391 nan 8.190 nan 0.000 0.456 294 R N 0.019 120.492 120.500 -0.045 0.000 2.081 294 R HA -0.165 4.175 4.340 0.000 0.000 0.235 294 R C 2.288 178.576 176.300 -0.020 0.000 1.131 294 R CA 1.700 57.783 56.100 -0.028 0.000 0.960 294 R CB -0.290 29.994 30.300 -0.027 0.000 0.856 294 R HN 0.649 nan 8.270 nan 0.000 0.436 295 E N 0.815 121.017 120.200 0.004 0.000 2.047 295 E HA -0.158 4.192 4.350 0.000 0.000 0.191 295 E C 2.175 178.780 176.600 0.008 0.000 0.987 295 E CA 0.905 57.293 56.400 -0.019 0.000 0.799 295 E CB -0.181 29.586 29.700 0.112 0.000 0.752 295 E HN 0.281 nan 8.360 nan 0.000 0.449 296 L N 1.076 122.407 121.223 0.181 0.000 2.079 296 L HA -0.201 4.140 4.340 0.000 0.000 0.210 296 L C 2.574 179.492 176.870 0.079 0.000 1.081 296 L CA 1.235 56.217 54.840 0.236 0.000 0.752 296 L CB -0.635 41.504 42.059 0.134 0.000 0.896 296 L HN 0.193 nan 8.230 nan 0.000 0.433 297 T N -1.266 113.291 114.554 0.004 0.000 2.701 297 T HA -0.136 4.214 4.350 0.000 0.000 0.263 297 T C 1.797 176.461 174.700 -0.060 0.000 1.040 297 T CA 1.009 63.090 62.100 -0.032 0.000 1.147 297 T CB -0.095 68.772 68.868 -0.002 0.000 0.865 297 T HN 0.237 nan 8.240 nan 0.000 0.426 298 E N 0.896 121.063 120.200 -0.055 0.000 2.085 298 E HA -0.094 4.256 4.350 0.000 0.000 0.194 298 E C 1.861 178.401 176.600 -0.100 0.000 0.994 298 E CA 0.846 57.200 56.400 -0.076 0.000 0.801 298 E CB -0.599 29.043 29.700 -0.096 0.000 0.743 298 E HN 0.497 nan 8.360 nan 0.000 0.453 299 F N 1.556 121.320 119.950 -0.310 0.000 2.095 299 F HA -0.206 4.321 4.527 0.000 0.000 0.298 299 F C 2.203 177.856 175.800 -0.245 0.000 1.104 299 F CA 1.621 59.425 58.000 -0.326 0.000 1.232 299 F CB -0.681 38.077 39.000 -0.403 0.000 0.987 299 F HN -0.008 nan 8.300 nan 0.000 0.475 300 A N 0.284 122.784 122.820 -0.532 0.000 1.908 300 A HA -0.237 4.084 4.320 0.000 0.000 0.218 300 A C 2.240 179.400 177.584 -0.707 0.000 1.181 300 A CA 2.045 53.462 52.037 -1.034 0.000 0.627 300 A CB -0.760 17.359 19.000 -1.469 0.000 0.818 300 A HN 0.505 nan 8.150 nan 0.000 0.445 301 K N 0.035 120.292 120.400 -0.238 0.000 2.288 301 K HA 0.021 4.341 4.320 0.000 0.000 0.201 301 K C 1.723 178.318 176.600 -0.010 0.000 1.048 301 K CA 1.094 57.423 56.287 0.069 0.000 0.956 301 K CB -0.043 32.502 32.500 0.076 0.000 0.746 301 K HN 0.352 nan 8.250 nan 0.000 0.461 302 S N 0.741 116.375 115.700 -0.110 0.000 2.607 302 S HA 0.104 4.574 4.470 0.000 0.000 0.224 302 S C 0.467 175.054 174.600 -0.022 0.000 0.969 302 S CA 0.375 58.543 58.200 -0.053 0.000 0.927 302 S CB -0.064 63.102 63.200 -0.057 0.000 0.772 302 S HN 0.174 nan 8.310 nan 0.000 0.533 303 I N 2.164 122.655 120.570 -0.131 0.000 2.337 303 I HA 0.215 4.385 4.170 0.000 0.000 0.285 303 I C -1.853 174.231 176.117 -0.055 0.000 1.041 303 I CA -2.403 58.806 61.300 -0.152 0.000 1.199 303 I CB 1.643 39.483 38.000 -0.266 0.000 1.370 303 I HN -0.103 nan 8.210 nan 0.000 0.470 304 P HA -0.297 nan 4.420 nan 0.000 0.216 304 P C 1.670 178.958 177.300 -0.020 0.000 1.167 304 P CA 1.974 65.026 63.100 -0.080 0.000 0.933 304 P CB 0.082 31.680 31.700 -0.170 0.000 0.793 305 S N -1.699 114.005 115.700 0.006 0.000 2.400 305 S HA -0.234 4.236 4.470 0.000 0.000 0.232 305 S C 1.881 176.510 174.600 0.048 0.000 1.025 305 S CA 1.269 59.495 58.200 0.044 0.000 0.993 305 S CB -1.831 61.441 63.200 0.120 0.000 0.808 305 S HN 0.141 nan 8.310 nan 0.000 0.478 306 F N 2.616 122.530 119.950 -0.062 0.000 2.186 306 F HA -0.022 4.505 4.527 0.000 0.000 0.299 306 F C 2.357 178.116 175.800 -0.068 0.000 1.090 306 F CA 1.399 59.361 58.000 -0.064 0.000 1.307 306 F CB -0.374 38.569 39.000 -0.095 0.000 1.019 306 F HN 0.157 nan 8.300 nan 0.000 0.489 307 S N -0.399 115.292 115.700 -0.014 0.000 2.453 307 S HA -0.153 4.317 4.470 0.000 0.000 0.231 307 S C 2.204 176.693 174.600 -0.185 0.000 1.005 307 S CA 0.974 59.113 58.200 -0.101 0.000 0.949 307 S CB -0.537 62.662 63.200 -0.000 0.000 0.774 307 S HN 0.619 nan 8.310 nan 0.000 0.510 308 S N 1.751 117.352 115.700 -0.165 0.000 2.383 308 S HA -0.030 4.440 4.470 0.000 0.000 0.229 308 S C 0.756 175.169 174.600 -0.312 0.000 1.030 308 S CA 0.424 58.504 58.200 -0.200 0.000 1.002 308 S CB -0.820 62.298 63.200 -0.137 0.000 0.829 308 S HN 0.394 nan 8.310 nan 0.000 0.467 309 L N 1.233 122.268 121.223 -0.313 0.000 2.483 309 L HA 0.230 4.571 4.340 0.000 0.000 0.275 309 L C 0.301 176.967 176.870 -0.339 0.000 1.220 309 L CA -0.662 53.986 54.840 -0.320 0.000 0.833 309 L CB -0.069 41.788 42.059 -0.338 0.000 1.102 309 L HN 0.186 nan 8.230 nan 0.000 0.490 310 F N 1.339 121.208 119.950 -0.134 0.000 2.518 310 F HA -0.024 4.503 4.527 0.000 0.000 0.359 310 F C 1.061 176.789 175.800 -0.121 0.000 1.118 310 F CA -0.038 57.900 58.000 -0.103 0.000 1.287 310 F CB 0.403 39.362 39.000 -0.068 0.000 1.132 310 F HN 0.326 nan 8.300 nan 0.000 0.587 311 L N 3.554 124.854 121.223 0.128 0.000 2.064 311 L HA -0.350 3.990 4.340 0.000 0.000 0.216 311 L C 2.365 179.256 176.870 0.036 0.000 1.077 311 L CA 2.069 56.934 54.840 0.041 0.000 0.766 311 L CB -0.832 41.264 42.059 0.061 0.000 0.890 311 L HN 0.784 nan 8.230 nan 0.000 0.435 312 N N -1.533 117.207 118.700 0.068 0.000 2.120 312 N HA -0.216 4.524 4.740 0.000 0.000 0.188 312 N C 1.448 176.980 175.510 0.037 0.000 1.024 312 N CA 1.871 54.945 53.050 0.041 0.000 0.852 312 N CB -0.924 37.576 38.487 0.021 0.000 1.003 312 N HN 0.354 nan 8.380 nan 0.000 0.424 313 D N 0.833 121.256 120.400 0.039 0.000 2.144 313 D HA -0.079 4.561 4.640 0.000 0.000 0.200 313 D C 2.090 178.374 176.300 -0.026 0.000 0.978 313 D CA 0.698 54.709 54.000 0.017 0.000 0.833 313 D CB -0.173 40.635 40.800 0.013 0.000 0.961 313 D HN 0.464 nan 8.370 nan 0.000 0.470 314 Q N 0.119 119.843 119.800 -0.127 0.000 2.061 314 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 314 Q C 2.320 178.385 176.000 0.109 0.000 0.984 314 Q CA 1.041 56.735 55.803 -0.181 0.000 0.846 314 Q CB -0.034 28.528 28.738 -0.293 0.000 0.902 314 Q HN 0.159 nan 8.270 nan 0.000 0.421 315 V N 0.430 120.385 119.914 0.067 0.000 2.490 315 V HA -0.241 3.879 4.120 0.000 0.000 0.250 315 V C 2.123 178.257 176.094 0.067 0.000 1.061 315 V CA 2.026 64.367 62.300 0.069 0.000 1.064 315 V CB -0.683 31.162 31.823 0.036 0.000 0.670 315 V HN 0.439 nan 8.190 nan 0.000 0.461 316 T N 0.258 114.865 114.554 0.090 0.000 2.777 316 T HA -0.062 4.288 4.350 0.000 0.000 0.266 316 T C 1.873 176.699 174.700 0.211 0.000 1.040 316 T CA 1.328 63.519 62.100 0.151 0.000 1.141 316 T CB -0.210 68.752 68.868 0.158 0.000 0.868 316 T HN 0.302 nan 8.240 nan 0.000 0.444 317 L N 0.374 121.710 121.223 0.188 0.000 2.056 317 L HA -0.024 4.316 4.340 0.000 0.000 0.207 317 L C 2.453 179.429 176.870 0.178 0.000 1.078 317 L CA 1.109 56.077 54.840 0.214 0.000 0.749 317 L CB -0.550 41.681 42.059 0.287 0.000 0.901 317 L HN 0.253 nan 8.230 nan 0.000 0.433 318 L N -0.166 121.153 121.223 0.159 0.000 2.027 318 L HA -0.224 4.117 4.340 0.000 0.000 0.206 318 L C 2.715 179.578 176.870 -0.012 0.000 1.074 318 L CA 1.271 56.153 54.840 0.070 0.000 0.745 318 L CB -0.519 41.584 42.059 0.074 0.000 0.898 318 L HN 0.258 nan 8.230 nan 0.000 0.433 319 K N -0.140 120.223 120.400 -0.060 0.000 2.074 319 K HA -0.236 4.084 4.320 0.000 0.000 0.209 319 K C 1.804 178.197 176.600 -0.345 0.000 1.048 319 K CA 1.916 58.053 56.287 -0.250 0.000 0.926 319 K CB -0.121 32.152 32.500 -0.378 0.000 0.713 319 K HN 0.224 nan 8.250 nan 0.000 0.444 320 Y N -1.399 118.901 120.300 0.000 0.000 2.462 320 Y HA 0.233 4.783 4.550 0.000 0.000 0.261 320 Y C 1.986 177.887 175.900 0.002 0.000 1.146 320 Y CA 0.470 58.569 58.100 -0.002 0.000 1.283 320 Y CB 0.933 39.397 38.460 0.006 0.000 1.090 320 Y HN 0.193 nan 8.280 nan 0.000 0.526 321 G N -0.863 108.006 108.800 0.114 0.000 2.848 321 G HA2 0.012 3.972 3.960 0.000 0.000 0.213 321 G HA3 0.012 3.972 3.960 0.000 0.000 0.213 321 G C 1.518 176.405 174.900 -0.021 0.000 1.101 321 G CA 0.678 45.812 45.100 0.056 0.000 0.778 321 G HN 0.235 nan 8.290 nan 0.000 0.536 322 V N -1.224 118.651 119.914 -0.065 0.000 2.407 322 V HA -0.166 3.954 4.120 0.000 0.000 0.248 322 V C 2.248 178.134 176.094 -0.348 0.000 1.055 322 V CA 2.193 64.381 62.300 -0.187 0.000 1.049 322 V CB -1.136 30.544 31.823 -0.238 0.000 0.662 322 V HN 0.320 nan 8.190 nan 0.000 0.455 323 H N 0.628 119.518 119.070 -0.300 0.000 2.389 323 H HA 0.005 4.561 4.556 0.000 0.000 0.299 323 H C 2.401 177.372 175.328 -0.595 0.000 1.081 323 H CA 1.921 57.638 56.048 -0.552 0.000 1.345 323 H CB -0.090 29.432 29.762 -0.401 0.000 1.393 323 H HN 0.537 nan 8.280 nan 0.000 0.520 324 E N 0.079 120.180 120.200 -0.164 0.000 2.077 324 E HA -0.174 4.176 4.350 0.000 0.000 0.193 324 E C 2.367 178.872 176.600 -0.159 0.000 0.989 324 E CA 0.876 57.207 56.400 -0.115 0.000 0.800 324 E CB -0.065 29.607 29.700 -0.047 0.000 0.746 324 E HN 0.514 nan 8.360 nan 0.000 0.452 325 A N 0.891 123.615 122.820 -0.161 0.000 1.898 325 A HA -0.161 4.159 4.320 0.000 0.000 0.216 325 A C 2.142 179.604 177.584 -0.204 0.000 1.181 325 A CA 1.011 52.974 52.037 -0.122 0.000 0.620 325 A CB -0.534 18.419 19.000 -0.078 0.000 0.819 325 A HN 0.161 nan 8.150 nan 0.000 0.442 326 I N -1.472 118.884 120.570 -0.357 0.000 2.226 326 I HA -0.231 3.939 4.170 0.000 0.000 0.245 326 I C 1.967 177.905 176.117 -0.297 0.000 1.100 326 I CA 1.236 62.287 61.300 -0.415 0.000 1.374 326 I CB -0.357 37.251 38.000 -0.652 0.000 1.057 326 I HN 0.265 nan 8.210 nan 0.000 0.413 327 F N 0.849 120.666 119.950 -0.221 0.000 2.456 327 F HA 0.012 4.539 4.527 0.000 0.000 0.298 327 F C 2.471 178.101 175.800 -0.283 0.000 1.104 327 F CA 0.517 58.350 58.000 -0.278 0.000 1.435 327 F CB -1.262 37.506 39.000 -0.387 0.000 1.078 327 F HN -0.013 nan 8.300 nan 0.000 0.546 328 A N 0.242 123.005 122.820 -0.095 0.000 1.855 328 A HA -0.164 4.156 4.320 0.000 0.000 0.215 328 A C 2.218 179.754 177.584 -0.080 0.000 1.191 328 A CA 1.524 53.471 52.037 -0.150 0.000 0.613 328 A CB -0.736 18.293 19.000 0.049 0.000 0.829 328 A HN 0.285 nan 8.150 nan 0.000 0.442 329 M N -0.760 118.805 119.600 -0.058 0.000 2.374 329 M HA -0.063 4.417 4.480 0.000 0.000 0.264 329 M C 2.040 178.322 176.300 -0.030 0.000 1.067 329 M CA 0.906 56.170 55.300 -0.061 0.000 1.103 329 M CB -0.449 32.021 32.600 -0.217 0.000 1.402 329 M HN 0.432 nan 8.290 nan 0.000 0.444 330 L N 1.236 122.447 121.223 -0.020 0.000 2.079 330 L HA -0.143 4.197 4.340 0.000 0.000 0.210 330 L C 2.589 179.466 176.870 0.012 0.000 1.081 330 L CA 2.103 56.938 54.840 -0.007 0.000 0.752 330 L CB -0.832 41.243 42.059 0.028 0.000 0.896 330 L HN 0.235 nan 8.230 nan 0.000 0.433 331 A N -1.345 121.520 122.820 0.075 0.000 1.948 331 A HA -0.256 4.064 4.320 0.000 0.000 0.220 331 A C 2.393 180.059 177.584 0.138 0.000 1.177 331 A CA 2.148 54.274 52.037 0.149 0.000 0.636 331 A CB -1.049 18.147 19.000 0.326 0.000 0.815 331 A HN 0.572 nan 8.150 nan 0.000 0.449 332 S N -0.289 115.484 115.700 0.122 0.000 2.383 332 S HA -0.154 4.316 4.470 0.000 0.000 0.229 332 S C 1.563 176.215 174.600 0.086 0.000 1.030 332 S CA 1.519 59.781 58.200 0.103 0.000 1.002 332 S CB -0.523 62.728 63.200 0.085 0.000 0.829 332 S HN 0.845 nan 8.310 nan 0.000 0.467 333 I N -1.164 119.445 120.570 0.067 0.000 3.891 333 I HA 0.388 4.558 4.170 0.000 0.000 0.331 333 I C -0.527 175.655 176.117 0.108 0.000 1.406 333 I CA -0.196 61.153 61.300 0.082 0.000 1.139 333 I CB 0.208 38.240 38.000 0.053 0.000 1.056 333 I HN -0.093 nan 8.210 nan 0.000 0.399 334 V N 3.008 122.988 119.914 0.109 0.000 2.540 334 V HA 0.417 4.537 4.120 0.000 0.000 0.302 334 V C -0.625 175.614 176.094 0.241 0.000 1.035 334 V CA -0.459 61.931 62.300 0.150 0.000 0.873 334 V CB 1.999 33.804 31.823 -0.029 0.000 0.992 334 V HN 0.685 nan 8.190 nan 0.000 0.428 335 N N 3.102 122.017 118.700 0.358 0.000 2.453 335 N HA 0.408 5.148 4.740 0.000 0.000 0.290 335 N C 0.804 176.508 175.510 0.323 0.000 1.250 335 N CA -0.753 52.471 53.050 0.291 0.000 0.815 335 N CB 0.929 39.560 38.487 0.240 0.000 1.381 335 N HN 0.520 nan 8.380 nan 0.000 0.510 336 K N -0.942 119.578 120.400 0.200 0.000 2.163 336 K HA -0.258 4.062 4.320 0.000 0.000 0.210 336 K C -0.111 176.511 176.600 0.036 0.000 1.048 336 K CA 1.976 58.337 56.287 0.124 0.000 0.928 336 K CB -0.349 32.193 32.500 0.070 0.000 0.716 336 K HN 0.528 nan 8.250 nan 0.000 0.459 337 D N 0.380 120.851 120.400 0.118 0.000 2.366 337 D HA 0.138 4.778 4.640 0.000 0.000 0.205 337 D C 0.971 177.335 176.300 0.106 0.000 1.022 337 D CA 1.001 55.055 54.000 0.089 0.000 0.868 337 D CB 1.075 41.980 40.800 0.174 0.000 0.953 337 D HN 0.488 nan 8.370 nan 0.000 0.514 338 G N 0.228 109.203 108.800 0.293 0.000 2.364 338 G HA2 0.457 4.417 3.960 0.000 0.000 0.286 338 G HA3 0.457 4.417 3.960 0.000 0.000 0.286 338 G C -2.075 172.896 174.900 0.118 0.000 1.241 338 G CA -0.588 44.531 45.100 0.031 0.000 0.887 338 G HN 0.121 nan 8.290 nan 0.000 0.484 339 L N -2.044 118.912 121.223 -0.444 0.000 2.518 339 L HA 0.835 5.175 4.340 0.000 0.000 0.257 339 L C -0.690 176.073 176.870 -0.178 0.000 0.980 339 L CA -1.088 53.672 54.840 -0.134 0.000 0.837 339 L CB 1.517 43.542 42.059 -0.055 0.000 1.410 339 L HN 0.566 nan 8.230 nan 0.000 0.410 340 L N 2.494 123.767 121.223 0.083 0.000 2.452 340 L HA 0.768 5.108 4.340 0.000 0.000 0.267 340 L C 0.146 177.052 176.870 0.059 0.000 1.188 340 L CA -0.584 54.333 54.840 0.128 0.000 0.821 340 L CB 1.351 43.500 42.059 0.150 0.000 1.102 340 L HN 0.720 nan 8.230 nan 0.000 0.470 341 V N -0.540 119.403 119.914 0.050 0.000 3.147 341 V HA 0.849 4.969 4.120 0.000 0.000 0.306 341 V C -0.017 176.054 176.094 -0.039 0.000 1.209 341 V CA -0.651 61.680 62.300 0.052 0.000 1.023 341 V CB 1.515 33.412 31.823 0.124 0.000 1.059 341 V HN 1.108 nan 8.190 nan 0.000 0.435 342 A N 2.085 124.904 122.820 -0.001 0.000 2.475 342 A HA -0.151 4.170 4.320 0.000 0.000 0.295 342 A C 0.848 178.393 177.584 -0.065 0.000 1.457 342 A CA 1.321 53.298 52.037 -0.100 0.000 0.734 342 A CB -2.521 16.173 19.000 -0.509 0.000 1.118 342 A HN 2.679 nan 8.150 nan 0.000 0.400 343 N N -1.858 116.842 118.700 -0.000 0.000 2.710 343 N HA -0.032 4.708 4.740 0.000 0.000 0.249 343 N C 1.745 177.253 175.510 -0.002 0.000 1.059 343 N CA 3.031 56.083 53.050 0.002 0.000 0.720 343 N CB -1.056 37.431 38.487 0.000 0.000 0.983 343 N HN 2.555 nan 8.380 nan 0.000 0.544 344 G N -2.225 106.580 108.800 0.008 0.000 2.253 344 G HA2 -0.365 3.595 3.960 0.000 0.000 0.251 344 G HA3 -0.365 3.595 3.960 0.000 0.000 0.251 344 G C 0.969 175.875 174.900 0.010 0.000 0.998 344 G CA 1.069 46.184 45.100 0.026 0.000 0.621 344 G HN 0.841 nan 8.290 nan 0.000 0.524 345 S N 0.192 115.868 115.700 -0.040 0.000 2.400 345 S HA 0.290 4.760 4.470 0.000 0.000 0.232 345 S C 1.421 175.999 174.600 -0.037 0.000 1.025 345 S CA 2.265 60.425 58.200 -0.067 0.000 0.993 345 S CB -0.279 62.832 63.200 -0.147 0.000 0.808 345 S HN 1.838 nan 8.310 nan 0.000 0.478 346 G N -0.987 107.787 108.800 -0.045 0.000 2.733 346 G HA2 0.606 4.566 3.960 0.000 0.000 0.288 346 G HA3 0.606 4.566 3.960 0.000 0.000 0.288 346 G C -1.885 173.102 174.900 0.145 0.000 1.373 346 G CA -0.730 44.387 45.100 0.029 0.000 0.895 346 G HN 0.224 nan 8.290 nan 0.000 0.479 347 F N 0.885 120.833 119.950 -0.004 0.000 2.617 347 F HA 0.556 5.083 4.527 0.000 0.000 0.325 347 F C -0.806 175.028 175.800 0.057 0.000 1.179 347 F CA -0.892 57.129 58.000 0.036 0.000 0.965 347 F CB 1.977 40.991 39.000 0.024 0.000 1.232 347 F HN 0.425 nan 8.300 nan 0.000 0.461 348 V N 6.399 126.110 119.914 -0.340 0.000 2.439 348 V HA 0.483 4.603 4.120 0.000 0.000 0.282 348 V C 0.051 175.982 176.094 -0.272 0.000 1.039 348 V CA 0.077 62.306 62.300 -0.119 0.000 0.913 348 V CB 1.624 33.508 31.823 0.102 0.000 0.983 348 V HN 0.922 nan 8.190 nan 0.000 0.460 349 T N 3.742 118.306 114.554 0.017 0.000 2.913 349 T HA 0.233 4.583 4.350 0.000 0.000 0.297 349 T C 1.096 175.836 174.700 0.067 0.000 1.029 349 T CA 0.070 62.206 62.100 0.059 0.000 1.104 349 T CB 0.818 69.798 68.868 0.187 0.000 0.964 349 T HN 0.804 nan 8.240 nan 0.000 0.532 350 R N 0.934 121.387 120.500 -0.078 0.000 2.115 350 R HA -0.073 4.267 4.340 0.000 0.000 0.230 350 R C 2.239 178.477 176.300 -0.104 0.000 1.111 350 R CA 1.537 57.476 56.100 -0.269 0.000 0.976 350 R CB -0.210 29.624 30.300 -0.776 0.000 0.870 350 R HN 0.941 nan 8.270 nan 0.000 0.445 351 E N -0.423 119.770 120.200 -0.013 0.000 2.106 351 E HA -0.204 4.146 4.350 0.000 0.000 0.192 351 E C 1.569 178.241 176.600 0.121 0.000 0.984 351 E CA 0.899 57.323 56.400 0.041 0.000 0.806 351 E CB -0.133 29.608 29.700 0.068 0.000 0.750 351 E HN 0.340 nan 8.360 nan 0.000 0.458 352 F N 1.074 121.041 119.950 0.029 0.000 2.134 352 F HA -0.177 4.350 4.527 0.001 0.000 0.299 352 F C 1.755 177.586 175.800 0.052 0.000 1.097 352 F CA 0.859 58.885 58.000 0.044 0.000 1.264 352 F CB -0.290 38.743 39.000 0.055 0.000 1.001 352 F HN 0.058 nan 8.300 nan 0.000 0.479 353 L N 0.667 121.802 121.223 -0.147 0.000 2.017 353 L HA -0.139 4.201 4.340 0.000 0.000 0.208 353 L C 2.570 179.362 176.870 -0.129 0.000 1.073 353 L CA 1.605 56.327 54.840 -0.196 0.000 0.745 353 L CB -1.442 40.638 42.059 0.034 0.000 0.894 353 L HN 0.112 nan 8.230 nan 0.000 0.432 354 R N -0.583 119.883 120.500 -0.057 0.000 2.159 354 R HA -0.137 4.203 4.340 0.000 0.000 0.237 354 R C 2.288 178.562 176.300 -0.042 0.000 1.131 354 R CA 1.408 57.488 56.100 -0.034 0.000 0.982 354 R CB -0.315 29.971 30.300 -0.023 0.000 0.868 354 R HN 0.534 nan 8.270 nan 0.000 0.453 355 S N 0.239 115.904 115.700 -0.058 0.000 2.522 355 S HA 0.041 4.511 4.470 0.000 0.000 0.227 355 S C 0.858 175.419 174.600 -0.065 0.000 0.986 355 S CA -0.015 58.166 58.200 -0.032 0.000 0.929 355 S CB -0.202 63.019 63.200 0.035 0.000 0.769 355 S HN 0.107 nan 8.310 nan 0.000 0.529 356 L N 2.505 123.646 121.223 -0.137 0.000 2.485 356 L HA 0.191 4.531 4.340 0.000 0.000 0.275 356 L C 1.301 178.163 176.870 -0.013 0.000 1.207 356 L CA -0.449 54.327 54.840 -0.107 0.000 0.855 356 L CB 0.183 42.165 42.059 -0.129 0.000 1.114 356 L HN 0.277 nan 8.230 nan 0.000 0.485 357 R N 3.219 123.732 120.500 0.022 0.000 2.638 357 R HA 0.006 4.346 4.340 0.000 0.000 0.268 357 R C -0.204 176.137 176.300 0.067 0.000 1.006 357 R CA 0.179 56.308 56.100 0.048 0.000 1.088 357 R CB 0.375 30.715 30.300 0.068 0.000 0.950 357 R HN 0.558 nan 8.270 nan 0.000 0.419 358 K N 4.747 125.137 120.400 -0.016 0.000 2.276 358 K HA 0.070 4.391 4.320 0.000 0.000 0.259 358 K C -1.435 175.031 176.600 -0.223 0.000 1.001 358 K CA -1.192 55.033 56.287 -0.102 0.000 0.927 358 K CB 0.562 33.000 32.500 -0.104 0.000 0.969 358 K HN 0.494 nan 8.250 nan 0.000 0.490 359 P HA -0.014 nan 4.420 nan 0.000 0.255 359 P C 0.460 177.501 177.300 -0.432 0.000 1.248 359 P CA 0.552 63.389 63.100 -0.439 0.000 0.807 359 P CB 0.193 31.590 31.700 -0.504 0.000 1.150 360 F N 1.885 121.724 119.950 -0.186 0.000 2.269 360 F HA -0.129 4.398 4.527 0.000 0.000 0.301 360 F C 2.500 178.247 175.800 -0.089 0.000 1.082 360 F CA 1.753 59.654 58.000 -0.165 0.000 1.360 360 F CB -1.435 37.447 39.000 -0.197 0.000 1.041 360 F HN 0.033 nan 8.300 nan 0.000 0.512 361 S N -1.115 114.615 115.700 0.051 0.000 2.561 361 S HA -0.088 4.382 4.470 0.000 0.000 0.225 361 S C 1.075 175.678 174.600 0.005 0.000 0.977 361 S CA 1.141 59.349 58.200 0.013 0.000 0.926 361 S CB -0.414 62.779 63.200 -0.013 0.000 0.769 361 S HN 0.345 nan 8.310 nan 0.000 0.533 362 D N 1.252 121.640 120.400 -0.021 0.000 2.324 362 D HA 0.236 4.876 4.640 0.000 0.000 0.212 362 D C 1.720 178.020 176.300 0.000 0.000 0.984 362 D CA 0.357 54.344 54.000 -0.022 0.000 0.885 362 D CB -0.142 40.620 40.800 -0.063 0.000 0.996 362 D HN 0.422 nan 8.370 nan 0.000 0.505 363 I N 0.662 121.237 120.570 0.008 0.000 2.099 363 I HA -0.233 3.937 4.170 0.000 0.000 0.239 363 I C 1.926 178.097 176.117 0.090 0.000 1.066 363 I CA 1.415 62.750 61.300 0.060 0.000 1.324 363 I CB 0.057 38.123 38.000 0.110 0.000 1.037 363 I HN -0.002 nan 8.210 nan 0.000 0.401 364 I N 0.413 121.048 120.570 0.109 0.000 2.928 364 I HA -0.208 3.962 4.170 0.000 0.000 0.266 364 I C 2.186 178.379 176.117 0.126 0.000 1.234 364 I CA 1.100 62.451 61.300 0.085 0.000 1.483 364 I CB -0.167 37.908 38.000 0.125 0.000 1.097 364 I HN 0.383 nan 8.210 nan 0.000 0.455 365 E N 2.177 122.464 120.200 0.145 0.000 2.051 365 E HA -0.160 4.190 4.350 0.000 0.000 0.192 365 E C -0.620 176.074 176.600 0.157 0.000 0.991 365 E CA 1.920 58.437 56.400 0.194 0.000 0.799 365 E CB -1.282 28.477 29.700 0.099 0.000 0.748 365 E HN 0.378 nan 8.360 nan 0.000 0.449 366 P HA -0.186 nan 4.420 nan 0.000 0.219 366 P C 0.699 178.019 177.300 0.034 0.000 1.146 366 P CA 1.317 64.443 63.100 0.044 0.000 0.808 366 P CB 0.034 31.732 31.700 -0.004 0.000 0.779 367 K N -0.566 119.793 120.400 -0.069 0.000 2.057 367 K HA -0.094 4.226 4.320 0.000 0.000 0.207 367 K C 2.145 178.746 176.600 0.002 0.000 1.049 367 K CA 1.061 57.255 56.287 -0.156 0.000 0.931 367 K CB -1.394 30.889 32.500 -0.361 0.000 0.714 367 K HN 0.198 nan 8.250 nan 0.000 0.440 368 F N 2.151 122.123 119.950 0.037 0.000 2.069 368 F HA -0.172 4.355 4.527 0.000 0.000 0.298 368 F C 2.406 178.250 175.800 0.073 0.000 1.113 368 F CA 1.510 59.546 58.000 0.060 0.000 1.214 368 F CB -0.484 38.540 39.000 0.040 0.000 0.978 368 F HN 0.165 nan 8.300 nan 0.000 0.474 369 E N -0.691 119.669 120.200 0.267 0.000 2.086 369 E HA -0.303 4.047 4.350 0.000 0.000 0.200 369 E C 2.102 178.788 176.600 0.142 0.000 1.012 369 E CA 1.828 58.328 56.400 0.167 0.000 0.812 369 E CB -0.551 29.225 29.700 0.127 0.000 0.743 369 E HN 0.423 nan 8.360 nan 0.000 0.453 370 F N 1.243 121.217 119.950 0.040 0.000 2.075 370 F HA -0.204 4.323 4.527 0.000 0.000 0.297 370 F C 2.264 178.107 175.800 0.072 0.000 1.113 370 F CA 1.555 59.572 58.000 0.028 0.000 1.218 370 F CB -0.369 38.605 39.000 -0.044 0.000 0.984 370 F HN -0.035 nan 8.300 nan 0.000 0.472 371 A N -0.067 122.863 122.820 0.183 0.000 1.908 371 A HA -0.167 4.153 4.320 0.000 0.000 0.218 371 A C 2.293 179.932 177.584 0.091 0.000 1.181 371 A CA 2.107 54.233 52.037 0.149 0.000 0.627 371 A CB -1.451 17.626 19.000 0.129 0.000 0.818 371 A HN 0.310 nan 8.150 nan 0.000 0.445 372 V N 0.033 120.003 119.914 0.093 0.000 2.343 372 V HA -0.290 3.830 4.120 0.000 0.000 0.247 372 V C 2.471 178.562 176.094 -0.005 0.000 1.051 372 V CA 2.431 64.773 62.300 0.070 0.000 1.036 372 V CB -0.677 31.199 31.823 0.088 0.000 0.654 372 V HN 0.568 nan 8.190 nan 0.000 0.451 373 K N -0.851 119.512 120.400 -0.061 0.000 2.026 373 K HA -0.171 4.149 4.320 0.000 0.000 0.208 373 K C 2.108 178.627 176.600 -0.136 0.000 1.048 373 K CA 1.770 57.992 56.287 -0.107 0.000 0.929 373 K CB -0.379 32.034 32.500 -0.145 0.000 0.713 373 K HN 0.376 nan 8.250 nan 0.000 0.439 374 F N 2.981 122.696 119.950 -0.391 0.000 2.069 374 F HA -0.223 4.304 4.527 0.000 0.000 0.298 374 F C 1.726 177.406 175.800 -0.200 0.000 1.113 374 F CA 1.542 59.319 58.000 -0.372 0.000 1.214 374 F CB -0.323 38.395 39.000 -0.471 0.000 0.978 374 F HN 0.038 nan 8.300 nan 0.000 0.474 375 N N 0.550 119.209 118.700 -0.067 0.000 2.430 375 N HA -0.126 4.615 4.740 0.000 0.000 0.186 375 N C 1.773 177.202 175.510 -0.135 0.000 1.032 375 N CA 1.018 54.009 53.050 -0.098 0.000 0.893 375 N CB -0.613 37.887 38.487 0.022 0.000 0.957 375 N HN 0.416 nan 8.380 nan 0.000 0.442 376 A N 0.379 123.117 122.820 -0.137 0.000 2.121 376 A HA 0.016 4.336 4.320 0.000 0.000 0.218 376 A C 2.095 179.587 177.584 -0.152 0.000 1.154 376 A CA 0.516 52.486 52.037 -0.112 0.000 0.679 376 A CB -0.389 18.558 19.000 -0.089 0.000 0.795 376 A HN 0.238 nan 8.150 nan 0.000 0.458 377 L N -1.081 119.985 121.223 -0.261 0.000 2.395 377 L HA -0.017 4.324 4.340 0.000 0.000 0.218 377 L C 0.160 176.890 176.870 -0.232 0.000 1.130 377 L CA 0.488 55.154 54.840 -0.290 0.000 0.826 377 L CB -0.638 41.138 42.059 -0.472 0.000 0.941 377 L HN 0.456 nan 8.230 nan 0.000 0.451 378 E N 0.402 120.488 120.200 -0.190 0.000 2.271 378 E HA -0.209 4.141 4.350 0.000 0.000 0.223 378 E C -0.613 175.964 176.600 -0.039 0.000 1.223 378 E CA -0.089 56.262 56.400 -0.083 0.000 0.704 378 E CB -1.362 28.332 29.700 -0.010 0.000 1.194 378 E HN 0.143 nan 8.360 nan 0.000 0.375 379 L N 1.695 122.822 121.223 -0.160 0.000 2.349 379 L HA 0.238 4.578 4.340 0.000 0.000 0.275 379 L C 0.780 177.643 176.870 -0.011 0.000 1.115 379 L CA 0.181 54.954 54.840 -0.112 0.000 0.820 379 L CB 0.762 42.647 42.059 -0.291 0.000 1.135 379 L HN 0.184 nan 8.230 nan 0.000 0.445 380 D N -0.002 120.431 120.400 0.055 0.000 2.437 380 D HA 0.157 4.797 4.640 0.000 0.000 0.259 380 D C 0.415 176.715 176.300 0.000 0.000 1.118 380 D CA -0.554 53.468 54.000 0.037 0.000 1.017 380 D CB 0.592 41.409 40.800 0.027 0.000 1.120 380 D HN 0.425 nan 8.370 nan 0.000 0.541 381 D N -0.550 119.866 120.400 0.027 0.000 2.190 381 D HA -0.200 4.440 4.640 0.000 0.000 0.200 381 D C 1.891 177.986 176.300 -0.343 0.000 0.992 381 D CA 1.891 55.871 54.000 -0.034 0.000 0.854 381 D CB -0.130 40.853 40.800 0.306 0.000 0.936 381 D HN 0.511 nan 8.370 nan 0.000 0.462 382 S N 0.766 116.185 115.700 -0.468 0.000 2.406 382 S HA -0.134 4.337 4.470 0.000 0.000 0.228 382 S C 1.500 175.869 174.600 -0.385 0.000 1.020 382 S CA 0.836 58.518 58.200 -0.863 0.000 0.965 382 S CB 0.033 62.764 63.200 -0.783 0.000 0.798 382 S HN 0.046 nan 8.310 nan 0.000 0.488 383 D N 2.138 122.489 120.400 -0.081 0.000 2.097 383 D HA 0.027 4.667 4.640 0.000 0.000 0.197 383 D C 2.097 178.404 176.300 0.011 0.000 0.984 383 D CA 1.007 55.038 54.000 0.052 0.000 0.826 383 D CB -0.515 40.345 40.800 0.099 0.000 0.973 383 D HN 0.377 nan 8.370 nan 0.000 0.460 384 L N 1.131 122.319 121.223 -0.058 0.000 2.012 384 L HA -0.209 4.131 4.340 0.000 0.000 0.210 384 L C 2.680 179.561 176.870 0.019 0.000 1.073 384 L CA 1.321 56.176 54.840 0.026 0.000 0.748 384 L CB -0.606 41.460 42.059 0.011 0.000 0.891 384 L HN -0.022 nan 8.230 nan 0.000 0.431 385 A N 0.213 122.843 122.820 -0.316 0.000 1.903 385 A HA -0.231 4.089 4.320 0.000 0.000 0.219 385 A C 2.265 180.010 177.584 0.268 0.000 1.191 385 A CA 1.925 53.940 52.037 -0.036 0.000 0.638 385 A CB -0.835 18.154 19.000 -0.019 0.000 0.823 385 A HN 0.400 nan 8.150 nan 0.000 0.451 386 L N -2.637 118.676 121.223 0.151 0.000 2.072 386 L HA -0.102 4.238 4.340 0.000 0.000 0.205 386 L C 2.484 179.513 176.870 0.265 0.000 1.079 386 L CA 1.399 56.364 54.840 0.208 0.000 0.752 386 L CB -0.534 41.601 42.059 0.127 0.000 0.906 386 L HN 0.483 nan 8.230 nan 0.000 0.436 387 F N 0.954 120.983 119.950 0.131 0.000 2.126 387 F HA -0.240 4.287 4.527 0.000 0.000 0.299 387 F C 2.287 178.181 175.800 0.157 0.000 1.096 387 F CA 1.561 59.645 58.000 0.141 0.000 1.255 387 F CB -0.085 39.012 39.000 0.163 0.000 0.997 387 F HN -0.103 nan 8.300 nan 0.000 0.479 388 I N -0.142 120.624 120.570 0.326 0.000 2.202 388 I HA -0.277 3.894 4.170 0.000 0.000 0.242 388 I C 2.702 178.976 176.117 0.262 0.000 1.091 388 I CA 1.084 62.539 61.300 0.259 0.000 1.368 388 I CB -1.039 37.148 38.000 0.312 0.000 1.058 388 I HN 0.201 nan 8.210 nan 0.000 0.410 389 A N 1.034 124.078 122.820 0.373 0.000 1.917 389 A HA -0.247 4.073 4.320 0.000 0.000 0.219 389 A C 2.558 180.212 177.584 0.117 0.000 1.182 389 A CA 2.162 54.344 52.037 0.242 0.000 0.633 389 A CB -0.907 18.232 19.000 0.231 0.000 0.819 389 A HN 0.454 nan 8.150 nan 0.000 0.448 390 A N -0.182 122.682 122.820 0.074 0.000 1.908 390 A HA -0.108 4.212 4.320 0.000 0.000 0.218 390 A C 2.133 179.679 177.584 -0.063 0.000 1.181 390 A CA 1.581 53.615 52.037 -0.004 0.000 0.627 390 A CB -0.622 18.336 19.000 -0.071 0.000 0.818 390 A HN 0.528 nan 8.150 nan 0.000 0.445 391 I N -0.811 119.682 120.570 -0.129 0.000 2.179 391 I HA -0.263 3.908 4.170 0.000 0.000 0.242 391 I C 2.195 178.302 176.117 -0.017 0.000 1.088 391 I CA 1.354 62.584 61.300 -0.118 0.000 1.357 391 I CB -0.340 37.570 38.000 -0.150 0.000 1.051 391 I HN 0.250 nan 8.210 nan 0.000 0.409 392 I N 0.185 120.770 120.570 0.024 0.000 2.252 392 I HA -0.190 3.980 4.170 0.000 0.000 0.245 392 I C 1.118 177.295 176.117 0.099 0.000 1.102 392 I CA 1.236 62.568 61.300 0.053 0.000 1.385 392 I CB -0.268 37.733 38.000 0.003 0.000 1.064 392 I HN 0.060 nan 8.210 nan 0.000 0.414 393 L N 1.423 122.703 121.223 0.095 0.000 2.423 393 L HA 0.130 4.471 4.340 0.000 0.000 0.249 393 L C -0.266 176.650 176.870 0.076 0.000 1.276 393 L CA -0.204 54.710 54.840 0.124 0.000 1.199 393 L CB 0.101 42.244 42.059 0.140 0.000 1.407 393 L HN 0.284 nan 8.230 nan 0.000 0.410 394 C N 0.540 119.879 119.300 0.066 0.000 2.293 394 C HA 0.558 5.018 4.460 0.000 0.000 0.323 394 C C 1.803 176.812 174.990 0.032 0.000 1.240 394 C CA -0.661 58.378 59.018 0.035 0.000 1.497 394 C CB 0.231 27.982 27.740 0.018 0.000 2.171 394 C HN 0.854 nan 8.230 nan 0.000 0.465 395 G N 3.284 112.097 108.800 0.022 0.000 2.586 395 G HA2 -0.089 3.871 3.960 0.000 0.000 0.215 395 G HA3 -0.089 3.871 3.960 0.000 0.000 0.215 395 G C 0.666 175.563 174.900 -0.005 0.000 1.128 395 G CA 0.825 45.933 45.100 0.013 0.000 0.774 395 G HN 0.861 nan 8.290 nan 0.000 0.543 396 D N 0.032 120.423 120.400 -0.014 0.000 2.349 396 D HA 0.042 4.682 4.640 0.000 0.000 0.224 396 D C 1.070 177.323 176.300 -0.079 0.000 1.029 396 D CA 0.066 54.044 54.000 -0.038 0.000 0.879 396 D CB 0.246 41.026 40.800 -0.034 0.000 0.906 396 D HN 0.032 nan 8.370 nan 0.000 0.528 397 R N 1.576 122.031 120.500 -0.074 0.000 2.537 397 R HA 0.214 4.554 4.340 0.000 0.000 0.280 397 R C -2.345 173.826 176.300 -0.215 0.000 1.058 397 R CA -1.929 54.071 56.100 -0.167 0.000 1.057 397 R CB -0.818 29.466 30.300 -0.027 0.000 0.973 397 R HN 0.016 nan 8.270 nan 0.000 0.438 398 P HA 0.007 nan 4.420 nan 0.000 0.264 398 P C 0.710 177.943 177.300 -0.112 0.000 1.193 398 P CA 0.893 63.812 63.100 -0.302 0.000 0.763 398 P CB 0.495 31.903 31.700 -0.485 0.000 0.810 399 G N 1.839 110.616 108.800 -0.038 0.000 2.189 399 G HA2 -0.288 3.673 3.960 0.000 0.000 0.267 399 G HA3 -0.288 3.673 3.960 0.000 0.000 0.267 399 G C 0.077 174.993 174.900 0.027 0.000 0.975 399 G CA -0.225 44.886 45.100 0.018 0.000 0.644 399 G HN 0.568 nan 8.290 nan 0.000 0.537 400 L N 0.384 121.616 121.223 0.014 0.000 2.525 400 L HA 0.518 4.858 4.340 0.000 0.000 0.278 400 L C 1.782 178.664 176.870 0.019 0.000 1.218 400 L CA 1.404 56.260 54.840 0.028 0.000 0.878 400 L CB 0.734 42.803 42.059 0.018 0.000 1.127 400 L HN 0.345 nan 8.230 nan 0.000 0.492 401 M N 3.153 122.769 119.600 0.026 0.000 2.257 401 M HA 0.042 4.522 4.480 0.000 0.000 0.260 401 M C 0.604 176.921 176.300 0.027 0.000 1.102 401 M CA 0.828 56.140 55.300 0.021 0.000 1.169 401 M CB 0.114 32.727 32.600 0.022 0.000 1.323 401 M HN 0.722 nan 8.290 nan 0.000 0.447 402 N N 1.281 120.006 118.700 0.042 0.000 3.322 402 N HA 0.126 4.866 4.740 0.000 0.000 0.290 402 N C 0.582 176.107 175.510 0.025 0.000 1.297 402 N CA -0.040 53.034 53.050 0.041 0.000 1.167 402 N CB 0.291 38.814 38.487 0.061 0.000 1.434 402 N HN 0.153 nan 8.380 nan 0.000 0.526 403 V N 2.339 122.263 119.914 0.018 0.000 2.278 403 V HA -0.198 3.922 4.120 0.000 0.000 0.251 403 V C -0.622 175.480 176.094 0.012 0.000 1.062 403 V CA 1.836 64.144 62.300 0.012 0.000 1.038 403 V CB -1.213 30.613 31.823 0.006 0.000 0.646 403 V HN 0.430 nan 8.190 nan 0.000 0.447 404 P HA -0.155 nan 4.420 nan 0.000 0.215 404 P C 1.746 179.052 177.300 0.009 0.000 1.153 404 P CA 1.332 64.438 63.100 0.009 0.000 0.853 404 P CB -0.061 31.644 31.700 0.009 0.000 0.788 405 R N 0.058 120.564 120.500 0.011 0.000 2.073 405 R HA -0.104 4.236 4.340 0.000 0.000 0.234 405 R C 1.933 178.240 176.300 0.012 0.000 1.134 405 R CA 1.733 57.837 56.100 0.006 0.000 0.952 405 R CB -1.531 28.770 30.300 0.001 0.000 0.850 405 R HN -0.028 nan 8.270 nan 0.000 0.433 406 V N 1.158 121.083 119.914 0.017 0.000 2.295 406 V HA -0.230 3.890 4.120 0.000 0.000 0.246 406 V C 2.129 178.243 176.094 0.033 0.000 1.049 406 V CA 2.286 64.605 62.300 0.032 0.000 1.024 406 V CB -0.565 31.280 31.823 0.036 0.000 0.648 406 V HN 0.436 nan 8.190 nan 0.000 0.447 407 E N 0.313 120.526 120.200 0.022 0.000 2.085 407 E HA -0.249 4.101 4.350 0.000 0.000 0.194 407 E C 2.321 178.929 176.600 0.014 0.000 0.994 407 E CA 1.414 57.824 56.400 0.017 0.000 0.801 407 E CB -0.344 29.363 29.700 0.011 0.000 0.743 407 E HN 0.617 nan 8.360 nan 0.000 0.453 408 A N 1.194 124.020 122.820 0.009 0.000 1.902 408 A HA -0.168 4.152 4.320 0.000 0.000 0.217 408 A C 2.178 179.759 177.584 -0.005 0.000 1.181 408 A CA 1.106 53.142 52.037 -0.001 0.000 0.623 408 A CB -0.554 18.444 19.000 -0.004 0.000 0.818 408 A HN 0.135 nan 8.150 nan 0.000 0.443 409 I N -0.680 119.900 120.570 0.016 0.000 2.252 409 I HA -0.293 3.877 4.170 0.000 0.000 0.245 409 I C 2.788 178.932 176.117 0.045 0.000 1.102 409 I CA 1.706 63.029 61.300 0.038 0.000 1.385 409 I CB -0.392 37.662 38.000 0.090 0.000 1.064 409 I HN 0.526 nan 8.210 nan 0.000 0.414 410 Q N 0.984 120.813 119.800 0.049 0.000 2.096 410 Q HA -0.306 4.035 4.340 0.000 0.000 0.204 410 Q C 1.772 177.793 176.000 0.034 0.000 0.982 410 Q CA 2.369 58.203 55.803 0.052 0.000 0.850 410 Q CB -0.057 28.705 28.738 0.040 0.000 0.901 410 Q HN 0.440 nan 8.270 nan 0.000 0.422 411 D N -0.887 119.520 120.400 0.012 0.000 2.104 411 D HA -0.141 4.499 4.640 0.000 0.000 0.194 411 D C 1.666 177.946 176.300 -0.034 0.000 0.994 411 D CA 1.993 55.994 54.000 0.001 0.000 0.830 411 D CB -0.083 40.712 40.800 -0.008 0.000 0.959 411 D HN 0.238 nan 8.370 nan 0.000 0.452 412 T N 0.020 114.517 114.554 -0.096 0.000 2.699 412 T HA -0.173 4.177 4.350 0.000 0.000 0.268 412 T C 2.028 176.586 174.700 -0.237 0.000 1.036 412 T CA 1.057 63.012 62.100 -0.241 0.000 1.147 412 T CB -0.297 68.307 68.868 -0.441 0.000 0.862 412 T HN 0.208 nan 8.240 nan 0.000 0.446 413 I N 0.320 120.849 120.570 -0.069 0.000 2.202 413 I HA -0.115 4.055 4.170 0.000 0.000 0.242 413 I C 2.284 178.489 176.117 0.146 0.000 1.091 413 I CA 1.133 62.518 61.300 0.142 0.000 1.368 413 I CB -0.314 37.818 38.000 0.220 0.000 1.058 413 I HN 0.201 nan 8.210 nan 0.000 0.410 414 L N 0.171 121.466 121.223 0.120 0.000 2.046 414 L HA -0.190 4.150 4.340 0.000 0.000 0.208 414 L C 2.792 179.756 176.870 0.157 0.000 1.077 414 L CA 1.367 56.338 54.840 0.217 0.000 0.747 414 L CB -0.489 41.700 42.059 0.217 0.000 0.896 414 L HN 0.191 nan 8.230 nan 0.000 0.432 415 R N -0.248 120.243 120.500 -0.015 0.000 2.075 415 R HA -0.108 4.232 4.340 0.000 0.000 0.232 415 R C 2.414 178.622 176.300 -0.154 0.000 1.126 415 R CA 1.245 57.211 56.100 -0.223 0.000 0.963 415 R CB -0.506 29.722 30.300 -0.119 0.000 0.858 415 R HN 0.328 nan 8.270 nan 0.000 0.435 416 A N 1.605 124.463 122.820 0.065 0.000 1.902 416 A HA -0.171 4.149 4.320 0.000 0.000 0.217 416 A C 2.136 179.861 177.584 0.234 0.000 1.181 416 A CA 1.147 53.315 52.037 0.219 0.000 0.623 416 A CB -0.485 18.677 19.000 0.271 0.000 0.818 416 A HN 0.244 nan 8.150 nan 0.000 0.443 417 L N 0.103 121.460 121.223 0.223 0.000 2.012 417 L HA -0.176 4.164 4.340 0.000 0.000 0.210 417 L C 2.296 179.337 176.870 0.284 0.000 1.073 417 L CA 2.790 57.815 54.840 0.308 0.000 0.748 417 L CB -0.648 41.646 42.059 0.392 0.000 0.891 417 L HN 0.609 nan 8.230 nan 0.000 0.431 418 E N -0.937 119.270 120.200 0.011 0.000 2.051 418 E HA -0.255 4.095 4.350 0.000 0.000 0.192 418 E C 2.204 178.675 176.600 -0.214 0.000 0.991 418 E CA 1.669 57.811 56.400 -0.430 0.000 0.799 418 E CB -0.399 28.465 29.700 -1.393 0.000 0.748 418 E HN 0.609 nan 8.360 nan 0.000 0.449 419 F N -0.362 119.564 119.950 -0.040 0.000 2.134 419 F HA -0.189 4.338 4.527 0.000 0.000 0.299 419 F C 2.587 178.420 175.800 0.056 0.000 1.097 419 F CA 1.251 59.248 58.000 -0.005 0.000 1.264 419 F CB -0.332 38.673 39.000 0.009 0.000 1.001 419 F HN 0.246 nan 8.300 nan 0.000 0.479 420 H N 0.428 119.627 119.070 0.216 0.000 2.421 420 H HA -0.118 4.438 4.556 0.000 0.000 0.298 420 H C 1.951 177.367 175.328 0.146 0.000 1.087 420 H CA 1.569 57.712 56.048 0.158 0.000 1.330 420 H CB -0.148 29.703 29.762 0.148 0.000 1.388 420 H HN 0.211 nan 8.280 nan 0.000 0.526 421 L N 0.215 121.528 121.223 0.151 0.000 2.131 421 L HA -0.129 4.211 4.340 0.000 0.000 0.206 421 L C 2.525 179.451 176.870 0.093 0.000 1.087 421 L CA 1.252 56.172 54.840 0.134 0.000 0.767 421 L CB -0.414 41.745 42.059 0.166 0.000 0.917 421 L HN 0.540 nan 8.230 nan 0.000 0.441 422 Q N -0.115 119.722 119.800 0.062 0.000 2.297 422 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 422 Q C 2.047 178.059 176.000 0.019 0.000 0.962 422 Q CA 1.127 56.957 55.803 0.046 0.000 0.879 422 Q CB -0.157 28.609 28.738 0.046 0.000 0.947 422 Q HN 0.420 nan 8.270 nan 0.000 0.462 423 A N 2.376 125.189 122.820 -0.012 0.000 1.843 423 A HA -0.134 4.186 4.320 0.000 0.000 0.213 423 A C 2.067 179.573 177.584 -0.130 0.000 1.239 423 A CA 1.133 53.132 52.037 -0.064 0.000 0.606 423 A CB -0.747 18.207 19.000 -0.077 0.000 0.903 423 A HN 0.360 nan 8.150 nan 0.000 0.455 424 N N -0.421 118.136 118.700 -0.238 0.000 2.443 424 N HA -0.117 4.624 4.740 0.000 0.000 0.184 424 N C -0.312 174.914 175.510 -0.473 0.000 1.037 424 N CA 0.832 53.679 53.050 -0.338 0.000 0.896 424 N CB -0.148 38.077 38.487 -0.437 0.000 0.959 424 N HN 0.603 nan 8.380 nan 0.000 0.442 425 H N -1.093 117.918 119.070 -0.098 0.000 2.597 425 H HA 0.200 4.756 4.556 0.000 0.000 0.225 425 H C -1.805 173.500 175.328 -0.038 0.000 1.422 425 H CA -1.196 54.818 56.048 -0.057 0.000 1.335 425 H CB 1.616 31.352 29.762 -0.043 0.000 1.783 425 H HN 0.119 nan 8.280 nan 0.000 0.513 426 P HA -0.205 nan 4.420 nan 0.000 0.216 426 P C 1.039 178.354 177.300 0.025 0.000 1.167 426 P CA 1.507 64.613 63.100 0.010 0.000 0.914 426 P CB 0.385 32.075 31.700 -0.017 0.000 0.793 427 D N -1.236 119.179 120.400 0.026 0.000 2.340 427 D HA 0.125 4.766 4.640 0.000 0.000 0.220 427 D C 0.536 176.865 176.300 0.048 0.000 1.039 427 D CA 0.177 54.194 54.000 0.030 0.000 0.866 427 D CB -0.241 40.571 40.800 0.019 0.000 0.913 427 D HN 0.125 nan 8.370 nan 0.000 0.523 428 A N 1.087 123.950 122.820 0.072 0.000 2.438 428 A HA 0.387 4.707 4.320 0.000 0.000 0.280 428 A C 1.477 179.100 177.584 0.064 0.000 1.160 428 A CA 0.105 52.186 52.037 0.074 0.000 0.821 428 A CB 0.074 19.131 19.000 0.095 0.000 1.101 428 A HN 0.222 nan 8.150 nan 0.000 0.515 429 Q N 2.435 122.287 119.800 0.087 0.000 1.328 429 Q HA -0.189 4.152 4.340 0.000 0.000 0.642 429 Q C 0.793 176.871 176.000 0.129 0.000 0.962 429 Q CA 2.295 58.181 55.803 0.138 0.000 0.880 429 Q CB -0.978 27.904 28.738 0.240 0.000 0.929 429 Q HN 0.928 nan 8.270 nan 0.000 0.333 430 Y N 0.585 120.897 120.300 0.019 0.000 2.740 430 Y HA 0.277 4.827 4.550 0.000 0.000 0.356 430 Y C 1.613 177.535 175.900 0.036 0.000 1.101 430 Y CA -0.390 57.731 58.100 0.035 0.000 1.477 430 Y CB -0.540 37.937 38.460 0.027 0.000 1.296 430 Y HN 0.486 nan 8.280 nan 0.000 0.507 431 L N -0.404 120.890 121.223 0.119 0.000 1.978 431 L HA -0.301 4.039 4.340 0.000 0.000 0.218 431 L C 2.256 179.185 176.870 0.099 0.000 1.075 431 L CA 1.884 56.755 54.840 0.050 0.000 0.767 431 L CB -0.948 41.092 42.059 -0.031 0.000 0.890 431 L HN 0.334 nan 8.230 nan 0.000 0.434 432 F N 1.340 121.287 119.950 -0.006 0.000 2.025 432 F HA -0.169 4.358 4.527 0.000 0.000 0.297 432 F C -0.443 175.391 175.800 0.057 0.000 1.132 432 F CA 2.374 60.383 58.000 0.016 0.000 1.191 432 F CB -1.775 37.211 39.000 -0.024 0.000 0.963 432 F HN 0.189 nan 8.300 nan 0.000 0.481 433 P HA -0.199 nan 4.420 nan 0.000 0.219 433 P C 1.075 178.398 177.300 0.038 0.000 1.146 433 P CA 1.859 65.003 63.100 0.073 0.000 0.808 433 P CB -0.219 31.603 31.700 0.204 0.000 0.779 434 K N -0.311 120.131 120.400 0.070 0.000 2.097 434 K HA -0.028 4.292 4.320 0.000 0.000 0.205 434 K C 2.318 178.947 176.600 0.048 0.000 1.050 434 K CA 0.973 57.291 56.287 0.053 0.000 0.938 434 K CB -0.482 32.041 32.500 0.038 0.000 0.718 434 K HN 0.179 nan 8.250 nan 0.000 0.442 435 L N 0.859 122.091 121.223 0.016 0.000 2.093 435 L HA -0.171 4.169 4.340 0.000 0.000 0.208 435 L C 2.249 179.216 176.870 0.161 0.000 1.085 435 L CA 0.950 55.877 54.840 0.145 0.000 0.755 435 L CB -0.419 41.711 42.059 0.118 0.000 0.904 435 L HN 0.193 nan 8.230 nan 0.000 0.435 436 L N -0.607 120.570 121.223 -0.076 0.000 2.083 436 L HA -0.232 4.108 4.340 0.000 0.000 0.209 436 L C 2.674 179.563 176.870 0.031 0.000 1.083 436 L CA 0.983 55.773 54.840 -0.084 0.000 0.752 436 L CB -0.419 41.543 42.059 -0.162 0.000 0.899 436 L HN 0.283 nan 8.230 nan 0.000 0.433 437 Q N 0.365 120.202 119.800 0.062 0.000 2.079 437 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 437 Q C 2.133 178.230 176.000 0.163 0.000 0.974 437 Q CA 1.509 57.367 55.803 0.092 0.000 0.840 437 Q CB 0.036 28.822 28.738 0.079 0.000 0.898 437 Q HN 0.128 nan 8.270 nan 0.000 0.430 438 K N -0.144 120.402 120.400 0.244 0.000 2.103 438 K HA -0.109 4.211 4.320 0.000 0.000 0.207 438 K C 2.056 178.896 176.600 0.400 0.000 1.048 438 K CA 1.492 58.021 56.287 0.404 0.000 0.930 438 K CB -0.382 32.461 32.500 0.571 0.000 0.716 438 K HN 0.394 nan 8.250 nan 0.000 0.444 439 M N 0.112 119.879 119.600 0.279 0.000 2.117 439 M HA -0.139 4.341 4.480 0.000 0.000 0.262 439 M C 2.333 178.680 176.300 0.078 0.000 1.065 439 M CA 1.678 57.035 55.300 0.095 0.000 1.114 439 M CB -0.397 32.166 32.600 -0.063 0.000 1.361 439 M HN 0.141 nan 8.290 nan 0.000 0.408 440 A N 0.633 123.505 122.820 0.087 0.000 1.883 440 A HA -0.209 4.111 4.320 0.000 0.000 0.217 440 A C 1.730 179.371 177.584 0.094 0.000 1.186 440 A CA 2.121 54.201 52.037 0.071 0.000 0.624 440 A CB -0.848 18.192 19.000 0.066 0.000 0.822 440 A HN 0.423 nan 8.150 nan 0.000 0.444 441 D N 0.096 120.589 120.400 0.156 0.000 2.123 441 D HA -0.138 4.502 4.640 0.000 0.000 0.196 441 D C 1.909 178.273 176.300 0.106 0.000 0.992 441 D CA 1.163 55.276 54.000 0.189 0.000 0.833 441 D CB -0.464 40.550 40.800 0.356 0.000 0.954 441 D HN 0.452 nan 8.370 nan 0.000 0.455 442 L N 0.254 121.513 121.223 0.060 0.000 2.127 442 L HA -0.158 4.182 4.340 0.000 0.000 0.211 442 L C 2.591 179.449 176.870 -0.021 0.000 1.089 442 L CA 0.866 55.636 54.840 -0.117 0.000 0.757 442 L CB -0.213 41.782 42.059 -0.107 0.000 0.899 442 L HN -0.067 nan 8.230 nan 0.000 0.434 443 R N -0.272 120.241 120.500 0.022 0.000 2.091 443 R HA -0.240 4.100 4.340 0.000 0.000 0.238 443 R C 2.353 178.682 176.300 0.049 0.000 1.136 443 R CA 1.595 57.717 56.100 0.037 0.000 0.959 443 R CB -0.112 30.207 30.300 0.032 0.000 0.856 443 R HN 0.227 nan 8.270 nan 0.000 0.437 444 Q N -0.029 119.798 119.800 0.046 0.000 2.083 444 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 444 Q C 1.829 177.855 176.000 0.044 0.000 0.969 444 Q CA 1.353 57.185 55.803 0.048 0.000 0.838 444 Q CB -0.373 28.398 28.738 0.055 0.000 0.900 444 Q HN 0.335 nan 8.270 nan 0.000 0.436 445 L N -0.428 120.803 121.223 0.012 0.000 2.012 445 L HA -0.137 4.203 4.340 0.000 0.000 0.210 445 L C 2.144 179.047 176.870 0.056 0.000 1.073 445 L CA 1.636 56.456 54.840 -0.033 0.000 0.748 445 L CB -0.804 41.129 42.059 -0.210 0.000 0.891 445 L HN 0.180 nan 8.230 nan 0.000 0.431 446 V N -0.939 119.054 119.914 0.131 0.000 2.343 446 V HA -0.304 3.817 4.120 0.000 0.000 0.247 446 V C 2.469 178.697 176.094 0.224 0.000 1.051 446 V CA 2.159 64.614 62.300 0.257 0.000 1.036 446 V CB -0.920 31.028 31.823 0.209 0.000 0.654 446 V HN 0.548 nan 8.190 nan 0.000 0.451 447 T N -0.106 114.530 114.554 0.138 0.000 2.684 447 T HA -0.234 4.117 4.350 0.000 0.000 0.267 447 T C 1.774 176.526 174.700 0.088 0.000 1.036 447 T CA 1.920 64.085 62.100 0.108 0.000 1.148 447 T CB -0.270 68.641 68.868 0.072 0.000 0.863 447 T HN 0.631 nan 8.240 nan 0.000 0.436 448 E N -0.282 119.962 120.200 0.074 0.000 2.150 448 E HA -0.147 4.203 4.350 0.000 0.000 0.193 448 E C 2.045 178.672 176.600 0.044 0.000 0.985 448 E CA 0.887 57.311 56.400 0.040 0.000 0.814 448 E CB -0.155 29.561 29.700 0.027 0.000 0.752 448 E HN 0.579 nan 8.360 nan 0.000 0.466 449 H N 0.742 119.815 119.070 0.006 0.000 2.321 449 H HA -0.013 4.543 4.556 0.000 0.000 0.300 449 H C 1.964 177.278 175.328 -0.023 0.000 1.087 449 H CA 1.799 57.855 56.048 0.014 0.000 1.319 449 H CB -0.125 29.720 29.762 0.137 0.000 1.379 449 H HN 0.150 nan 8.280 nan 0.000 0.501 450 A N 0.317 123.162 122.820 0.042 0.000 1.933 450 A HA -0.233 4.087 4.320 0.000 0.000 0.218 450 A C 2.285 179.784 177.584 -0.141 0.000 1.175 450 A CA 1.813 53.815 52.037 -0.059 0.000 0.628 450 A CB -0.550 18.539 19.000 0.149 0.000 0.814 450 A HN 0.653 nan 8.150 nan 0.000 0.444 451 Q N -0.885 118.867 119.800 -0.081 0.000 2.020 451 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 451 Q C 2.236 178.146 176.000 -0.149 0.000 0.982 451 Q CA 1.797 57.547 55.803 -0.088 0.000 0.838 451 Q CB -0.302 28.406 28.738 -0.050 0.000 0.899 451 Q HN 0.708 nan 8.270 nan 0.000 0.423 452 M N -0.366 119.125 119.600 -0.182 0.000 2.202 452 M HA -0.180 4.301 4.480 0.000 0.000 0.262 452 M C 2.034 178.160 176.300 -0.291 0.000 1.063 452 M CA 0.992 56.156 55.300 -0.226 0.000 1.097 452 M CB -0.204 32.259 32.600 -0.228 0.000 1.382 452 M HN 0.282 nan 8.290 nan 0.000 0.413 453 M N -0.119 119.257 119.600 -0.374 0.000 2.117 453 M HA -0.159 4.321 4.480 0.000 0.000 0.262 453 M C 2.119 178.253 176.300 -0.277 0.000 1.065 453 M CA 1.590 56.648 55.300 -0.402 0.000 1.114 453 M CB -1.277 30.901 32.600 -0.704 0.000 1.361 453 M HN 0.247 nan 8.290 nan 0.000 0.408 454 Q N 0.022 119.689 119.800 -0.221 0.000 2.170 454 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 454 Q C 2.146 178.066 176.000 -0.133 0.000 0.976 454 Q CA 1.121 56.841 55.803 -0.138 0.000 0.858 454 Q CB -0.306 28.377 28.738 -0.092 0.000 0.907 454 Q HN 0.397 nan 8.270 nan 0.000 0.433 455 R N 0.131 120.534 120.500 -0.162 0.000 2.092 455 R HA 0.033 4.373 4.340 0.000 0.000 0.231 455 R C 2.297 178.477 176.300 -0.200 0.000 1.119 455 R CA 0.623 56.624 56.100 -0.165 0.000 0.970 455 R CB -0.610 29.584 30.300 -0.176 0.000 0.864 455 R HN 0.339 nan 8.270 nan 0.000 0.440 456 I N 0.754 121.173 120.570 -0.250 0.000 2.252 456 I HA -0.236 3.934 4.170 0.000 0.000 0.245 456 I C 2.577 178.597 176.117 -0.162 0.000 1.102 456 I CA 1.093 62.217 61.300 -0.293 0.000 1.385 456 I CB -0.249 37.526 38.000 -0.376 0.000 1.064 456 I HN 0.131 nan 8.210 nan 0.000 0.414 457 K N 1.321 121.655 120.400 -0.110 0.000 2.147 457 K HA -0.257 4.063 4.320 0.000 0.000 0.205 457 K C 2.161 178.733 176.600 -0.047 0.000 1.049 457 K CA 1.516 57.775 56.287 -0.047 0.000 0.936 457 K CB 0.095 32.577 32.500 -0.030 0.000 0.722 457 K HN -0.025 nan 8.250 nan 0.000 0.446 458 K N 0.432 120.790 120.400 -0.069 0.000 1.991 458 K HA -0.079 4.242 4.320 0.000 0.000 0.207 458 K C 2.024 178.586 176.600 -0.062 0.000 1.045 458 K CA 2.327 58.579 56.287 -0.058 0.000 0.937 458 K CB -0.661 31.801 32.500 -0.064 0.000 0.720 458 K HN 0.272 nan 8.250 nan 0.000 0.438 459 T N -1.675 112.824 114.554 -0.092 0.000 3.035 459 T HA 0.085 4.435 4.350 0.000 0.000 0.259 459 T C 0.475 175.122 174.700 -0.088 0.000 1.078 459 T CA 0.267 62.311 62.100 -0.093 0.000 1.132 459 T CB -0.113 68.682 68.868 -0.122 0.000 0.900 459 T HN 0.028 nan 8.240 nan 0.000 0.480 460 E N 2.152 122.289 120.200 -0.105 0.000 2.325 460 E HA 0.165 4.515 4.350 0.000 0.000 0.295 460 E C 1.241 177.839 176.600 -0.003 0.000 1.461 460 E CA -0.066 56.297 56.400 -0.062 0.000 1.698 460 E CB 0.085 29.722 29.700 -0.104 0.000 1.496 460 E HN 0.493 nan 8.360 nan 0.000 0.474 461 T N 0.491 115.044 114.554 -0.003 0.000 2.737 461 T HA -0.279 4.071 4.350 0.000 0.000 0.269 461 T C 1.804 176.529 174.700 0.042 0.000 1.040 461 T CA 2.419 64.529 62.100 0.017 0.000 1.142 461 T CB 0.324 69.196 68.868 0.007 0.000 0.861 461 T HN 0.488 nan 8.240 nan 0.000 0.456 462 E N 0.239 120.466 120.200 0.045 0.000 2.208 462 E HA 0.053 4.403 4.350 0.000 0.000 0.193 462 E C 1.418 178.084 176.600 0.111 0.000 0.988 462 E CA 1.084 57.521 56.400 0.062 0.000 0.828 462 E CB -1.047 28.679 29.700 0.043 0.000 0.763 462 E HN 0.625 nan 8.360 nan 0.000 0.478 463 T N 2.524 117.156 114.554 0.129 0.000 2.769 463 T HA 0.332 4.682 4.350 0.000 0.000 0.293 463 T C 0.406 175.286 174.700 0.301 0.000 0.931 463 T CA 0.371 62.609 62.100 0.229 0.000 1.139 463 T CB 0.629 69.611 68.868 0.190 0.000 0.881 463 T HN 0.487 nan 8.240 nan 0.000 0.532 464 S N 3.687 119.615 115.700 0.380 0.000 2.610 464 S HA 0.642 5.112 4.470 0.000 0.000 0.273 464 S C -0.490 174.282 174.600 0.286 0.000 1.274 464 S CA -1.047 57.296 58.200 0.238 0.000 1.023 464 S CB 0.928 64.183 63.200 0.091 0.000 0.962 464 S HN 0.474 nan 8.310 nan 0.000 0.523 465 L N 1.864 123.202 121.223 0.192 0.000 2.346 465 L HA 0.462 4.802 4.340 0.000 0.000 0.276 465 L C -0.338 176.621 176.870 0.147 0.000 1.006 465 L CA -0.643 54.319 54.840 0.204 0.000 0.817 465 L CB 1.442 43.628 42.059 0.213 0.000 1.272 465 L HN 0.996 nan 8.230 nan 0.000 0.421 466 H N 6.571 125.662 119.070 0.036 0.000 3.004 466 H HA 0.124 4.680 4.556 0.000 0.000 0.316 466 H C -1.605 173.740 175.328 0.028 0.000 1.014 466 H CA -0.479 55.571 56.048 0.003 0.000 1.454 466 H CB 1.047 30.798 29.762 -0.018 0.000 1.472 466 H HN 0.540 nan 8.280 nan 0.000 0.571 467 P HA -0.310 nan 4.420 nan 0.000 0.219 467 P C 1.649 179.065 177.300 0.193 0.000 1.161 467 P CA 1.125 64.267 63.100 0.071 0.000 0.909 467 P CB 0.209 31.869 31.700 -0.067 0.000 0.793 468 L N -0.928 120.527 121.223 0.387 0.000 2.127 468 L HA -0.118 4.223 4.340 0.000 0.000 0.211 468 L C 2.559 179.493 176.870 0.106 0.000 1.089 468 L CA 1.596 56.554 54.840 0.197 0.000 0.757 468 L CB -1.300 40.841 42.059 0.136 0.000 0.899 468 L HN -0.130 nan 8.230 nan 0.000 0.434 469 L N -1.477 119.843 121.223 0.161 0.000 2.179 469 L HA -0.142 4.198 4.340 0.000 0.000 0.208 469 L C 2.512 179.508 176.870 0.209 0.000 1.096 469 L CA 0.863 55.799 54.840 0.160 0.000 0.779 469 L CB -0.507 41.682 42.059 0.217 0.000 0.922 469 L HN 0.372 nan 8.230 nan 0.000 0.443 470 Q N -0.279 119.635 119.800 0.190 0.000 2.119 470 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 470 Q C 2.047 178.106 176.000 0.098 0.000 0.972 470 Q CA 0.948 56.852 55.803 0.168 0.000 0.847 470 Q CB 0.030 28.841 28.738 0.123 0.000 0.903 470 Q HN 0.369 nan 8.270 nan 0.000 0.433 471 E N 0.790 121.021 120.200 0.051 0.000 2.110 471 E HA -0.149 4.201 4.350 0.000 0.000 0.193 471 E C 1.957 178.512 176.600 -0.075 0.000 0.988 471 E CA 0.919 57.317 56.400 -0.003 0.000 0.804 471 E CB -0.082 29.614 29.700 -0.006 0.000 0.745 471 E HN 0.445 nan 8.360 nan 0.000 0.458 472 I N -0.315 120.173 120.570 -0.136 0.000 2.233 472 I HA -0.247 3.923 4.170 0.000 0.000 0.243 472 I C 1.598 177.501 176.117 -0.358 0.000 1.093 472 I CA 0.983 62.087 61.300 -0.326 0.000 1.380 472 I CB -0.255 37.484 38.000 -0.434 0.000 1.067 472 I HN 0.050 nan 8.210 nan 0.000 0.413 473 Y N 1.529 121.809 120.300 -0.034 0.000 2.502 473 Y HA -0.052 4.499 4.550 0.000 0.000 0.295 473 Y C 2.135 178.034 175.900 -0.003 0.000 1.193 473 Y CA 0.183 58.269 58.100 -0.024 0.000 1.295 473 Y CB -0.649 37.804 38.460 -0.013 0.000 1.059 473 Y HN 0.255 nan 8.280 nan 0.000 0.514 474 K N -1.251 119.206 120.400 0.094 0.000 2.137 474 K HA 0.051 4.371 4.320 0.000 0.000 0.202 474 K C 0.005 176.650 176.600 0.074 0.000 1.052 474 K CA 1.268 57.602 56.287 0.079 0.000 0.961 474 K CB 0.424 32.955 32.500 0.051 0.000 0.741 474 K HN -0.044 nan 8.250 nan 0.000 0.452 475 D N 0.000 120.439 120.400 0.065 0.000 6.856 475 D HA 0.000 4.640 4.640 0.000 0.000 0.175 475 D CA 0.000 54.063 54.000 0.105 0.000 0.868 475 D CB 0.000 40.855 40.800 0.091 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683