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 3ewz_1_D DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 223 M HA 0.000 nan 4.480 nan 0.000 0.227 223 M C 0.000 176.295 176.300 -0.008 0.000 1.140 223 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 223 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 224 E N 3.706 123.891 120.200 -0.026 0.000 2.316 224 E HA 0.572 4.922 4.350 0.000 0.000 0.275 224 E C -1.604 174.968 176.600 -0.046 0.000 1.029 224 E CA 0.157 56.534 56.400 -0.037 0.000 0.871 224 E CB 0.870 30.526 29.700 -0.072 0.000 1.022 224 E HN 0.591 nan 8.360 nan 0.000 0.418 225 L N 2.944 124.150 121.223 -0.028 0.000 2.342 225 L HA 0.444 4.784 4.340 0.000 0.000 0.271 225 L C 0.222 177.072 176.870 -0.034 0.000 1.008 225 L CA -1.133 53.695 54.840 -0.019 0.000 0.818 225 L CB 1.900 43.972 42.059 0.021 0.000 1.296 225 L HN 0.611 nan 8.230 nan 0.000 0.427 226 S N 0.508 116.192 115.700 -0.027 0.000 2.589 226 S HA 0.179 4.649 4.470 0.000 0.000 0.265 226 S C 0.986 175.638 174.600 0.087 0.000 1.342 226 S CA -0.201 58.005 58.200 0.011 0.000 1.005 226 S CB 0.286 63.529 63.200 0.072 0.000 0.909 226 S HN 0.475 nan 8.310 nan 0.000 0.555 227 F N 0.851 120.932 119.950 0.218 0.000 2.171 227 F HA 0.047 4.574 4.527 0.000 0.000 0.300 227 F C 2.755 178.613 175.800 0.096 0.000 1.090 227 F CA 0.850 58.902 58.000 0.087 0.000 1.293 227 F CB -0.832 38.169 39.000 0.002 0.000 1.013 227 F HN 0.806 nan 8.300 nan 0.000 0.486 228 G N -0.333 108.647 108.800 0.300 0.000 2.408 228 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 228 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 228 G C 1.799 176.778 174.900 0.131 0.000 1.150 228 G CA 0.746 45.964 45.100 0.196 0.000 0.776 228 G HN 0.426 nan 8.290 nan 0.000 0.542 229 A N 0.769 123.660 122.820 0.117 0.000 1.929 229 A HA 0.099 4.419 4.320 0.000 0.000 0.216 229 A C 2.410 180.040 177.584 0.076 0.000 1.176 229 A CA 1.300 53.383 52.037 0.077 0.000 0.628 229 A CB -0.303 18.730 19.000 0.055 0.000 0.816 229 A HN 0.330 nan 8.150 nan 0.000 0.444 230 R N -0.301 120.263 120.500 0.106 0.000 2.120 230 R HA -0.051 4.289 4.340 0.000 0.000 0.234 230 R C 2.244 178.588 176.300 0.073 0.000 1.123 230 R CA 1.027 57.185 56.100 0.098 0.000 0.975 230 R CB -0.422 29.969 30.300 0.151 0.000 0.866 230 R HN 0.490 nan 8.270 nan 0.000 0.446 231 A N 1.083 123.955 122.820 0.087 0.000 2.125 231 A HA -0.153 4.167 4.320 0.000 0.000 0.219 231 A C 1.418 179.018 177.584 0.028 0.000 1.156 231 A CA 1.208 53.277 52.037 0.053 0.000 0.671 231 A CB -0.107 18.930 19.000 0.062 0.000 0.794 231 A HN 0.327 nan 8.150 nan 0.000 0.459 232 E N -0.756 119.463 120.200 0.031 0.000 2.481 232 E HA 0.227 4.577 4.350 0.000 0.000 0.198 232 E C -0.447 176.157 176.600 0.006 0.000 1.027 232 E CA -0.466 55.944 56.400 0.016 0.000 0.900 232 E CB 0.132 29.846 29.700 0.023 0.000 0.993 232 E HN 0.532 nan 8.360 nan 0.000 0.482 233 L N 2.120 123.347 121.223 0.006 0.000 2.514 233 L HA -0.027 4.313 4.340 0.000 0.000 0.280 233 L C -1.388 175.471 176.870 -0.018 0.000 1.223 233 L CA -0.935 53.902 54.840 -0.005 0.000 0.864 233 L CB 0.192 42.245 42.059 -0.010 0.000 1.118 233 L HN -0.139 nan 8.230 nan 0.000 0.494 234 P HA -0.156 nan 4.420 nan 0.000 0.216 234 P C 0.874 178.154 177.300 -0.034 0.000 1.150 234 P CA 1.521 64.608 63.100 -0.022 0.000 0.843 234 P CB 0.141 31.832 31.700 -0.016 0.000 0.787 235 R N -1.677 118.795 120.500 -0.046 0.000 2.359 235 R HA 0.177 4.517 4.340 0.000 0.000 0.231 235 R C 0.436 176.685 176.300 -0.085 0.000 0.913 235 R CA -0.637 55.425 56.100 -0.064 0.000 1.075 235 R CB -0.335 29.919 30.300 -0.076 0.000 1.087 235 R HN 0.185 nan 8.270 nan 0.000 0.515 236 I N 1.453 121.982 120.570 -0.069 0.000 2.648 236 I HA -0.109 4.061 4.170 0.000 0.000 0.284 236 I C 0.555 176.651 176.117 -0.035 0.000 1.153 236 I CA -0.001 61.263 61.300 -0.060 0.000 1.426 236 I CB 0.186 38.164 38.000 -0.037 0.000 1.381 236 I HN 0.106 nan 8.210 nan 0.000 0.571 237 H N 8.846 127.852 119.070 -0.107 0.000 2.652 237 H HA 0.219 4.775 4.556 0.000 0.000 0.349 237 H C -1.978 173.305 175.328 -0.076 0.000 1.099 237 H CA -1.673 54.331 56.048 -0.073 0.000 1.417 237 H CB 1.425 31.142 29.762 -0.075 0.000 1.457 237 H HN 0.436 nan 8.280 nan 0.000 0.568 238 P HA -0.154 nan 4.420 nan 0.000 0.218 238 P C 1.561 178.854 177.300 -0.012 0.000 1.148 238 P CA 0.729 63.726 63.100 -0.170 0.000 0.822 238 P CB 0.387 31.822 31.700 -0.441 0.000 0.784 239 V N -0.096 119.997 119.914 0.297 0.000 2.453 239 V HA -0.175 3.945 4.120 0.000 0.000 0.247 239 V C 2.430 178.546 176.094 0.036 0.000 1.048 239 V CA 2.052 64.438 62.300 0.143 0.000 1.049 239 V CB -1.626 30.264 31.823 0.110 0.000 0.672 239 V HN 0.093 nan 8.190 nan 0.000 0.457 240 A N -0.678 122.167 122.820 0.043 0.000 1.930 240 A HA -0.207 4.113 4.320 0.000 0.000 0.217 240 A C 2.546 180.122 177.584 -0.013 0.000 1.175 240 A CA 2.083 54.105 52.037 -0.024 0.000 0.627 240 A CB -0.687 18.289 19.000 -0.041 0.000 0.815 240 A HN 0.463 nan 8.150 nan 0.000 0.443 241 S N -0.510 115.189 115.700 -0.002 0.000 2.368 241 S HA -0.197 4.273 4.470 0.000 0.000 0.225 241 S C 2.126 176.718 174.600 -0.012 0.000 1.030 241 S CA 1.895 60.089 58.200 -0.010 0.000 0.999 241 S CB -0.310 62.873 63.200 -0.029 0.000 0.844 241 S HN 0.611 nan 8.310 nan 0.000 0.459 242 K N 0.089 120.475 120.400 -0.024 0.000 2.032 242 K HA -0.125 4.195 4.320 0.000 0.000 0.209 242 K C 2.154 178.747 176.600 -0.011 0.000 1.048 242 K CA 1.570 57.845 56.287 -0.020 0.000 0.927 242 K CB -0.383 32.102 32.500 -0.024 0.000 0.712 242 K HN 0.363 nan 8.250 nan 0.000 0.441 243 L N 1.582 122.793 121.223 -0.020 0.000 1.994 243 L HA -0.153 4.187 4.340 0.000 0.000 0.208 243 L C 2.006 178.843 176.870 -0.055 0.000 1.071 243 L CA 1.607 56.425 54.840 -0.037 0.000 0.745 243 L CB -0.559 41.462 42.059 -0.064 0.000 0.892 243 L HN 0.239 nan 8.230 nan 0.000 0.431 244 L N -0.791 120.404 121.223 -0.046 0.000 2.079 244 L HA -0.235 4.105 4.340 0.000 0.000 0.210 244 L C 2.794 179.693 176.870 0.048 0.000 1.081 244 L CA 1.440 56.268 54.840 -0.020 0.000 0.752 244 L CB -0.506 41.584 42.059 0.052 0.000 0.896 244 L HN 0.264 nan 8.230 nan 0.000 0.433 245 R N -0.031 120.494 120.500 0.041 0.000 2.075 245 R HA -0.164 4.176 4.340 0.000 0.000 0.232 245 R C 2.244 178.575 176.300 0.052 0.000 1.126 245 R CA 1.617 57.752 56.100 0.058 0.000 0.963 245 R CB -0.461 29.860 30.300 0.035 0.000 0.858 245 R HN 0.334 nan 8.270 nan 0.000 0.435 246 L N -1.883 119.355 121.223 0.024 0.000 2.217 246 L HA 0.056 4.396 4.340 0.000 0.000 0.211 246 L C 2.042 178.915 176.870 0.005 0.000 1.107 246 L CA 1.436 56.286 54.840 0.017 0.000 0.783 246 L CB -0.526 41.544 42.059 0.019 0.000 0.919 246 L HN -0.011 nan 8.230 nan 0.000 0.442 247 M N -0.393 119.201 119.600 -0.009 0.000 2.117 247 M HA -0.188 4.292 4.480 0.000 0.000 0.262 247 M C 2.450 178.820 176.300 0.117 0.000 1.065 247 M CA 1.966 57.255 55.300 -0.020 0.000 1.114 247 M CB -0.378 32.082 32.600 -0.233 0.000 1.361 247 M HN 0.386 nan 8.290 nan 0.000 0.408 248 Q N 0.831 120.767 119.800 0.226 0.000 2.079 248 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 248 Q C 1.891 177.974 176.000 0.138 0.000 0.974 248 Q CA 1.730 57.746 55.803 0.354 0.000 0.840 248 Q CB -0.160 28.774 28.738 0.325 0.000 0.898 248 Q HN 0.380 nan 8.270 nan 0.000 0.430 249 K N -0.147 120.294 120.400 0.068 0.000 2.057 249 K HA -0.151 4.169 4.320 0.000 0.000 0.207 249 K C 1.312 177.882 176.600 -0.050 0.000 1.049 249 K CA 1.477 57.776 56.287 0.019 0.000 0.931 249 K CB 0.045 32.558 32.500 0.021 0.000 0.714 249 K HN 0.058 nan 8.250 nan 0.000 0.440 250 K N 0.299 120.639 120.400 -0.101 0.000 2.367 250 K HA 0.058 4.378 4.320 0.000 0.000 0.194 250 K C -0.619 175.775 176.600 -0.343 0.000 1.027 250 K CA 0.136 56.331 56.287 -0.153 0.000 1.075 250 K CB 0.608 33.056 32.500 -0.088 0.000 0.845 250 K HN 0.175 nan 8.250 nan 0.000 0.529 251 E N 1.211 121.051 120.200 -0.600 0.000 2.252 251 E HA -0.204 4.146 4.350 0.000 0.000 0.218 251 E C -0.647 175.251 176.600 -1.169 0.000 1.253 251 E CA 0.573 56.051 56.400 -1.536 0.000 0.705 251 E CB -1.404 27.546 29.700 -1.250 0.000 1.172 251 E HN 0.146 nan 8.360 nan 0.000 0.369 252 T N 0.686 114.899 114.554 -0.567 0.000 2.971 252 T HA 0.399 4.749 4.350 0.000 0.000 0.304 252 T C -0.455 174.307 174.700 0.103 0.000 1.038 252 T CA -0.645 61.401 62.100 -0.090 0.000 1.007 252 T CB 0.829 69.647 68.868 -0.083 0.000 1.055 252 T HN 0.264 nan 8.240 nan 0.000 0.451 253 N N 4.530 123.366 118.700 0.227 0.000 2.433 253 N HA 0.196 4.936 4.740 0.000 0.000 0.270 253 N C -0.697 174.858 175.510 0.075 0.000 1.354 253 N CA -0.495 52.601 53.050 0.076 0.000 0.889 253 N CB 0.206 38.738 38.487 0.075 0.000 1.285 253 N HN 0.398 nan 8.380 nan 0.000 0.503 254 L N 0.687 121.949 121.223 0.065 0.000 2.282 254 L HA 0.519 4.859 4.340 0.000 0.000 0.288 254 L C -0.823 176.044 176.870 -0.005 0.000 1.033 254 L CA -0.831 54.035 54.840 0.043 0.000 0.807 254 L CB 1.288 43.380 42.059 0.055 0.000 1.209 254 L HN 0.291 nan 8.230 nan 0.000 0.423 255 C N 6.765 126.061 119.300 -0.007 0.000 2.281 255 C HA 0.562 5.022 4.460 0.000 0.000 0.323 255 C C -0.187 174.768 174.990 -0.058 0.000 1.270 255 C CA -1.043 57.965 59.018 -0.016 0.000 1.559 255 C CB -0.084 27.683 27.740 0.046 0.000 2.239 255 C HN 0.866 nan 8.230 nan 0.000 0.488 256 L N 5.989 127.147 121.223 -0.108 0.000 2.360 256 L HA 0.379 4.719 4.340 0.000 0.000 0.276 256 L C 0.510 177.307 176.870 -0.122 0.000 1.121 256 L CA 0.943 55.702 54.840 -0.134 0.000 0.845 256 L CB 1.249 43.201 42.059 -0.178 0.000 1.143 256 L HN 0.758 nan 8.230 nan 0.000 0.452 257 S N 4.585 120.217 115.700 -0.113 0.000 2.415 257 S HA 0.598 5.068 4.470 0.000 0.000 0.313 257 S C 0.341 174.887 174.600 -0.090 0.000 1.067 257 S CA -0.393 57.740 58.200 -0.110 0.000 1.099 257 S CB 0.059 63.210 63.200 -0.083 0.000 0.991 257 S HN 0.860 nan 8.310 nan 0.000 0.491 258 A N 4.546 127.308 122.820 -0.097 0.000 3.091 258 A HA 0.272 4.592 4.320 0.000 0.000 0.264 258 A C -0.040 177.523 177.584 -0.034 0.000 1.673 258 A CA -0.533 51.462 52.037 -0.070 0.000 1.362 258 A CB -0.256 18.697 19.000 -0.079 0.000 1.137 258 A HN 0.738 nan 8.150 nan 0.000 0.617 259 D N 1.938 122.331 120.400 -0.011 0.000 2.551 259 D HA 0.261 4.901 4.640 0.000 0.000 0.223 259 D C 0.321 176.625 176.300 0.007 0.000 1.144 259 D CA 0.475 54.492 54.000 0.028 0.000 1.025 259 D CB 0.450 41.280 40.800 0.049 0.000 1.085 259 D HN 0.384 nan 8.370 nan 0.000 0.506 260 V N -1.918 117.998 119.914 0.004 0.000 3.046 260 V HA 0.519 4.639 4.120 0.000 0.000 0.316 260 V C 0.909 177.007 176.094 0.007 0.000 1.104 260 V CA -0.757 61.542 62.300 -0.000 0.000 1.006 260 V CB 2.108 33.927 31.823 -0.007 0.000 1.058 260 V HN 0.015 nan 8.190 nan 0.000 0.440 261 S N 1.449 117.154 115.700 0.008 0.000 2.503 261 S HA 0.471 4.941 4.470 0.000 0.000 0.215 261 S C 0.208 174.822 174.600 0.022 0.000 1.003 261 S CA 0.097 58.306 58.200 0.015 0.000 0.910 261 S CB -0.360 62.847 63.200 0.011 0.000 0.790 261 S HN 0.559 nan 8.310 nan 0.000 0.514 262 L N 0.172 121.403 121.223 0.014 0.000 2.386 262 L HA 0.533 4.873 4.340 0.000 0.000 0.271 262 L C 1.022 177.895 176.870 0.005 0.000 0.993 262 L CA -0.689 54.158 54.840 0.013 0.000 0.819 262 L CB 1.605 43.668 42.059 0.006 0.000 1.294 262 L HN 0.053 nan 8.230 nan 0.000 0.414 263 A N 2.711 125.532 122.820 0.002 0.000 1.940 263 A HA -0.198 4.122 4.320 0.000 0.000 0.219 263 A C 2.202 179.775 177.584 -0.018 0.000 1.176 263 A CA 1.962 53.989 52.037 -0.016 0.000 0.631 263 A CB -0.464 18.512 19.000 -0.039 0.000 0.814 263 A HN 0.914 nan 8.150 nan 0.000 0.446 264 R N -0.295 120.198 120.500 -0.013 0.000 2.105 264 R HA -0.186 4.154 4.340 0.000 0.000 0.239 264 R C 2.131 178.427 176.300 -0.007 0.000 1.135 264 R CA 1.888 57.982 56.100 -0.010 0.000 0.967 264 R CB -0.287 30.008 30.300 -0.008 0.000 0.861 264 R HN 0.704 nan 8.270 nan 0.000 0.442 265 E N 0.069 120.264 120.200 -0.007 0.000 2.107 265 E HA -0.174 4.176 4.350 0.000 0.000 0.191 265 E C 1.979 178.572 176.600 -0.013 0.000 0.982 265 E CA 0.786 57.181 56.400 -0.009 0.000 0.809 265 E CB -0.013 29.682 29.700 -0.009 0.000 0.756 265 E HN 0.283 nan 8.360 nan 0.000 0.459 266 L N 0.854 122.070 121.223 -0.013 0.000 2.017 266 L HA -0.167 4.173 4.340 0.000 0.000 0.208 266 L C 2.008 178.874 176.870 -0.007 0.000 1.073 266 L CA 1.648 56.478 54.840 -0.017 0.000 0.745 266 L CB -0.350 41.698 42.059 -0.019 0.000 0.894 266 L HN 0.196 nan 8.230 nan 0.000 0.432 267 L N -1.205 120.018 121.223 -0.000 0.000 2.109 267 L HA -0.164 4.176 4.340 0.000 0.000 0.207 267 L C 2.627 179.515 176.870 0.029 0.000 1.086 267 L CA 1.052 55.904 54.840 0.021 0.000 0.760 267 L CB -0.538 41.528 42.059 0.010 0.000 0.910 267 L HN 0.380 nan 8.230 nan 0.000 0.437 268 Q N -0.010 119.796 119.800 0.011 0.000 2.084 268 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 268 Q C 2.391 178.388 176.000 -0.005 0.000 0.978 268 Q CA 1.362 57.169 55.803 0.008 0.000 0.844 268 Q CB -0.116 28.621 28.738 -0.001 0.000 0.898 268 Q HN 0.488 nan 8.270 nan 0.000 0.426 269 L N -0.007 121.203 121.223 -0.022 0.000 2.017 269 L HA -0.203 4.137 4.340 0.000 0.000 0.208 269 L C 2.507 179.331 176.870 -0.076 0.000 1.073 269 L CA 1.029 55.837 54.840 -0.053 0.000 0.745 269 L CB -0.589 41.431 42.059 -0.064 0.000 0.894 269 L HN 0.231 nan 8.230 nan 0.000 0.432 270 A N -0.406 122.390 122.820 -0.040 0.000 1.940 270 A HA -0.298 4.022 4.320 0.000 0.000 0.219 270 A C 1.988 179.618 177.584 0.077 0.000 1.176 270 A CA 2.304 54.340 52.037 -0.003 0.000 0.631 270 A CB -0.565 18.536 19.000 0.169 0.000 0.814 270 A HN 0.447 nan 8.150 nan 0.000 0.446 271 D N -0.718 119.735 120.400 0.087 0.000 2.137 271 D HA 0.104 4.744 4.640 0.000 0.000 0.202 271 D C 2.070 178.334 176.300 -0.060 0.000 0.970 271 D CA 1.422 55.509 54.000 0.145 0.000 0.837 271 D CB -0.212 40.682 40.800 0.157 0.000 0.981 271 D HN 0.294 nan 8.370 nan 0.000 0.475 272 A N -0.125 122.659 122.820 -0.060 0.000 1.930 272 A HA 0.063 4.383 4.320 0.000 0.000 0.215 272 A C 2.177 179.677 177.584 -0.139 0.000 1.176 272 A CA 0.757 52.746 52.037 -0.079 0.000 0.632 272 A CB -0.324 18.650 19.000 -0.044 0.000 0.819 272 A HN 0.342 nan 8.150 nan 0.000 0.445 273 L N -1.404 119.718 121.223 -0.168 0.000 2.664 273 L HA 0.177 4.517 4.340 0.000 0.000 0.233 273 L C 2.446 179.168 176.870 -0.246 0.000 1.113 273 L CA 0.392 55.124 54.840 -0.179 0.000 0.896 273 L CB -0.364 41.603 42.059 -0.152 0.000 1.163 273 L HN 0.421 nan 8.230 nan 0.000 0.497 274 G N 2.318 110.919 108.800 -0.332 0.000 2.556 274 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 274 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 274 G C -0.784 174.043 174.900 -0.120 0.000 1.156 274 G CA 0.979 45.929 45.100 -0.251 0.000 0.766 274 G HN 0.301 nan 8.290 nan 0.000 0.583 275 P HA 0.068 nan 4.420 nan 0.000 0.226 275 P C 1.732 179.003 177.300 -0.049 0.000 1.153 275 P CA 1.125 64.189 63.100 -0.061 0.000 0.777 275 P CB 0.223 31.883 31.700 -0.067 0.000 0.794 276 S N -0.802 114.850 115.700 -0.080 0.000 2.535 276 S HA 0.164 4.634 4.470 0.000 0.000 0.214 276 S C 1.003 175.569 174.600 -0.058 0.000 0.980 276 S CA -0.188 57.973 58.200 -0.065 0.000 0.907 276 S CB -0.415 62.750 63.200 -0.059 0.000 0.790 276 S HN 0.179 nan 8.310 nan 0.000 0.510 277 I N -1.442 119.087 120.570 -0.069 0.000 2.740 277 I HA 0.469 4.639 4.170 0.000 0.000 0.303 277 I C 0.965 177.081 176.117 -0.001 0.000 1.044 277 I CA -1.203 60.053 61.300 -0.073 0.000 1.064 277 I CB 1.681 39.568 38.000 -0.190 0.000 1.249 277 I HN 0.113 nan 8.210 nan 0.000 0.433 278 C N 2.959 122.262 119.300 0.005 0.000 2.673 278 C HA 0.533 4.993 4.460 0.000 0.000 0.264 278 C C 0.443 175.502 174.990 0.116 0.000 1.304 278 C CA -0.287 58.759 59.018 0.048 0.000 1.727 278 C CB -0.635 27.089 27.740 -0.026 0.000 1.932 278 C HN 0.869 nan 8.230 nan 0.000 0.563 279 M N 0.529 120.167 119.600 0.063 0.000 2.490 279 M HA 0.494 4.974 4.480 0.000 0.000 0.286 279 M C -2.478 173.791 176.300 -0.051 0.000 1.185 279 M CA -0.533 54.829 55.300 0.104 0.000 0.912 279 M CB 1.965 34.626 32.600 0.101 0.000 1.744 279 M HN 0.252 nan 8.290 nan 0.000 0.494 280 L N 3.975 125.195 121.223 -0.005 0.000 2.349 280 L HA 0.587 4.927 4.340 0.000 0.000 0.278 280 L C -1.149 175.735 176.870 0.023 0.000 0.996 280 L CA -0.403 54.367 54.840 -0.116 0.000 0.825 280 L CB 1.402 43.289 42.059 -0.287 0.000 1.243 280 L HN 0.727 nan 8.230 nan 0.000 0.412 281 K N 3.492 123.852 120.400 -0.067 0.000 2.234 281 K HA 0.446 4.766 4.320 0.000 0.000 0.277 281 K C -0.518 175.933 176.600 -0.249 0.000 1.038 281 K CA -0.424 55.733 56.287 -0.218 0.000 0.888 281 K CB 1.038 33.339 32.500 -0.332 0.000 1.091 281 K HN 0.692 nan 8.250 nan 0.000 0.467 282 T N 0.792 115.194 114.554 -0.254 0.000 2.925 282 T HA 0.314 4.664 4.350 0.000 0.000 0.285 282 T C -0.379 174.112 174.700 -0.347 0.000 1.021 282 T CA -0.698 61.294 62.100 -0.181 0.000 1.042 282 T CB 1.077 69.944 68.868 -0.002 0.000 1.037 282 T HN 0.679 nan 8.240 nan 0.000 0.481 283 H N 1.171 120.154 119.070 -0.144 0.000 2.541 283 H HA 0.371 4.927 4.556 0.000 0.000 0.246 283 H C 1.337 176.551 175.328 -0.190 0.000 1.341 283 H CA -0.817 55.125 56.048 -0.176 0.000 1.469 283 H CB 0.798 30.472 29.762 -0.147 0.000 1.472 283 H HN 0.586 nan 8.280 nan 0.000 0.503 284 V N -0.651 119.155 119.914 -0.180 0.000 2.720 284 V HA -0.202 3.918 4.120 0.000 0.000 0.256 284 V C 1.887 177.766 176.094 -0.358 0.000 1.082 284 V CA 1.774 63.889 62.300 -0.308 0.000 1.101 284 V CB -0.071 31.436 31.823 -0.527 0.000 0.693 284 V HN 0.699 nan 8.190 nan 0.000 0.479 285 D N 0.679 120.860 120.400 -0.366 0.000 2.312 285 D HA -0.121 4.519 4.640 0.000 0.000 0.211 285 D C 1.805 178.117 176.300 0.021 0.000 0.964 285 D CA 1.080 55.042 54.000 -0.063 0.000 0.877 285 D CB -0.250 40.564 40.800 0.024 0.000 0.924 285 D HN 0.561 nan 8.370 nan 0.000 0.515 286 I N 0.105 120.666 120.570 -0.014 0.000 3.226 286 I HA 0.026 4.196 4.170 0.000 0.000 0.277 286 I C 0.891 177.028 176.117 0.034 0.000 1.243 286 I CA -0.100 61.199 61.300 -0.002 0.000 1.459 286 I CB 0.164 38.147 38.000 -0.029 0.000 1.093 286 I HN -0.151 nan 8.210 nan 0.000 0.453 287 L N 2.087 123.346 121.223 0.060 0.000 2.410 287 L HA 0.052 4.392 4.340 0.000 0.000 0.273 287 L C 1.174 178.117 176.870 0.122 0.000 1.144 287 L CA -0.092 54.806 54.840 0.096 0.000 0.863 287 L CB 0.219 42.369 42.059 0.151 0.000 1.140 287 L HN 0.178 nan 8.230 nan 0.000 0.463 288 N N 1.913 120.664 118.700 0.086 0.000 2.396 288 N HA -0.099 4.641 4.740 0.000 0.000 0.180 288 N C 0.389 175.957 175.510 0.097 0.000 1.028 288 N CA 0.819 53.916 53.050 0.079 0.000 0.893 288 N CB 0.049 38.564 38.487 0.048 0.000 0.967 288 N HN 0.672 nan 8.380 nan 0.000 0.440 289 D N -1.243 119.220 120.400 0.104 0.000 2.819 289 D HA -0.002 4.638 4.640 0.000 0.000 0.326 289 D C -0.284 176.071 176.300 0.092 0.000 1.408 289 D CA -0.747 53.303 54.000 0.083 0.000 0.811 289 D CB -1.279 39.539 40.800 0.032 0.000 1.148 289 D HN -0.036 nan 8.370 nan 0.000 0.457 290 F N 2.883 122.864 119.950 0.053 0.000 2.623 290 F HA 0.310 4.837 4.527 0.000 0.000 0.383 290 F C 0.363 176.198 175.800 0.058 0.000 1.077 290 F CA 0.572 58.611 58.000 0.065 0.000 1.268 290 F CB 0.623 39.735 39.000 0.187 0.000 1.053 290 F HN 0.122 nan 8.300 nan 0.000 0.571 291 T N 3.519 117.498 114.554 -0.959 0.000 2.841 291 T HA 0.378 4.728 4.350 0.000 0.000 0.296 291 T C 0.503 174.504 174.700 -1.164 0.000 1.166 291 T CA -0.965 60.583 62.100 -0.920 0.000 1.007 291 T CB 1.178 69.834 68.868 -0.353 0.000 1.253 291 T HN 0.633 nan 8.240 nan 0.000 0.511 292 L N 0.436 121.306 121.223 -0.588 0.000 2.376 292 L HA 0.058 4.398 4.340 0.000 0.000 0.219 292 L C 1.838 178.558 176.870 -0.250 0.000 1.133 292 L CA 0.896 55.548 54.840 -0.313 0.000 0.816 292 L CB -0.339 41.714 42.059 -0.010 0.000 0.933 292 L HN 0.698 nan 8.230 nan 0.000 0.449 293 D N -0.505 119.751 120.400 -0.240 0.000 2.183 293 D HA -0.120 4.520 4.640 0.000 0.000 0.203 293 D C 2.307 178.493 176.300 -0.190 0.000 0.969 293 D CA 0.924 54.825 54.000 -0.165 0.000 0.842 293 D CB 0.096 40.822 40.800 -0.123 0.000 0.957 293 D HN 0.087 nan 8.370 nan 0.000 0.484 294 V N 1.247 120.993 119.914 -0.280 0.000 2.343 294 V HA -0.238 3.882 4.120 0.000 0.000 0.247 294 V C 2.363 178.306 176.094 -0.251 0.000 1.051 294 V CA 1.174 63.323 62.300 -0.252 0.000 1.036 294 V CB -0.330 31.317 31.823 -0.293 0.000 0.654 294 V HN 0.209 nan 8.190 nan 0.000 0.451 295 M N -0.114 119.271 119.600 -0.359 0.000 2.229 295 M HA -0.111 4.369 4.480 0.000 0.000 0.264 295 M C 2.111 178.308 176.300 -0.173 0.000 1.063 295 M CA 1.552 56.620 55.300 -0.386 0.000 1.114 295 M CB -1.282 30.870 32.600 -0.747 0.000 1.387 295 M HN 0.335 nan 8.290 nan 0.000 0.420 296 K N 0.998 121.323 120.400 -0.126 0.000 2.057 296 K HA -0.150 4.170 4.320 0.000 0.000 0.207 296 K C 1.831 178.402 176.600 -0.048 0.000 1.049 296 K CA 1.474 57.729 56.287 -0.054 0.000 0.931 296 K CB 0.066 32.538 32.500 -0.047 0.000 0.714 296 K HN 0.377 nan 8.250 nan 0.000 0.440 297 E N 0.227 120.387 120.200 -0.067 0.000 2.106 297 E HA -0.191 4.159 4.350 0.000 0.000 0.192 297 E C 1.998 178.585 176.600 -0.022 0.000 0.984 297 E CA 1.007 57.381 56.400 -0.044 0.000 0.806 297 E CB -0.104 29.567 29.700 -0.048 0.000 0.750 297 E HN 0.217 nan 8.360 nan 0.000 0.458 298 L N 1.243 122.447 121.223 -0.032 0.000 2.083 298 L HA -0.137 4.203 4.340 0.000 0.000 0.209 298 L C 2.063 178.951 176.870 0.030 0.000 1.083 298 L CA 1.405 56.260 54.840 0.025 0.000 0.752 298 L CB -0.221 41.834 42.059 -0.006 0.000 0.899 298 L HN 0.084 nan 8.230 nan 0.000 0.433 299 I N -1.166 119.407 120.570 0.005 0.000 2.286 299 I HA -0.296 3.874 4.170 0.000 0.000 0.248 299 I C 2.144 178.224 176.117 -0.062 0.000 1.115 299 I CA 1.556 62.854 61.300 -0.003 0.000 1.392 299 I CB -0.595 37.428 38.000 0.038 0.000 1.065 299 I HN 0.270 nan 8.210 nan 0.000 0.418 300 T N 1.213 115.739 114.554 -0.048 0.000 2.746 300 T HA -0.119 4.231 4.350 0.000 0.000 0.267 300 T C 1.938 176.576 174.700 -0.103 0.000 1.039 300 T CA 1.231 63.291 62.100 -0.066 0.000 1.142 300 T CB -0.250 68.591 68.868 -0.046 0.000 0.866 300 T HN 0.247 nan 8.240 nan 0.000 0.444 301 L N 0.635 121.821 121.223 -0.062 0.000 2.093 301 L HA -0.028 4.312 4.340 0.000 0.000 0.208 301 L C 3.018 179.744 176.870 -0.240 0.000 1.085 301 L CA 1.045 55.874 54.840 -0.018 0.000 0.755 301 L CB -0.613 41.573 42.059 0.212 0.000 0.904 301 L HN 0.237 nan 8.230 nan 0.000 0.435 302 A N 0.128 122.650 122.820 -0.497 0.000 1.933 302 A HA -0.206 4.114 4.320 0.000 0.000 0.218 302 A C 2.315 179.514 177.584 -0.642 0.000 1.175 302 A CA 1.588 52.900 52.037 -1.208 0.000 0.628 302 A CB -0.268 18.281 19.000 -0.752 0.000 0.814 302 A HN 0.325 nan 8.150 nan 0.000 0.444 303 K N -1.034 119.167 120.400 -0.331 0.000 2.062 303 K HA -0.093 4.228 4.320 0.000 0.000 0.205 303 K C 2.191 178.683 176.600 -0.181 0.000 1.051 303 K CA 1.125 57.294 56.287 -0.198 0.000 0.941 303 K CB -0.502 31.924 32.500 -0.122 0.000 0.719 303 K HN 0.601 nan 8.250 nan 0.000 0.440 304 C N 1.045 120.212 119.300 -0.222 0.000 2.462 304 C HA -0.099 4.362 4.460 0.000 0.000 0.278 304 C C 2.432 177.282 174.990 -0.233 0.000 1.253 304 C CA 0.841 59.703 59.018 -0.259 0.000 1.713 304 C CB -0.806 26.694 27.740 -0.399 0.000 2.049 304 C HN 0.437 nan 8.230 nan 0.000 0.477 305 H N 0.095 119.128 119.070 -0.061 0.000 2.551 305 H HA 0.208 4.764 4.556 -0.000 0.000 0.266 305 H C 0.317 175.671 175.328 0.042 0.000 0.964 305 H CA 0.901 56.976 56.048 0.045 0.000 1.180 305 H CB -0.314 29.586 29.762 0.230 0.000 1.408 305 H HN 0.659 nan 8.280 nan 0.000 0.563 306 E N 0.127 120.328 120.200 0.001 0.000 2.807 306 E HA -0.184 4.166 4.350 0.000 0.000 0.169 306 E C -1.167 175.492 176.600 0.099 0.000 1.548 306 E CA 0.338 56.729 56.400 -0.016 0.000 0.697 306 E CB -1.663 28.054 29.700 0.029 0.000 1.106 306 E HN 0.340 nan 8.360 nan 0.000 0.382 307 F N -1.199 118.786 119.950 0.058 0.000 2.645 307 F HA 0.683 5.210 4.527 -0.000 0.000 0.310 307 F C -0.816 175.017 175.800 0.056 0.000 1.102 307 F CA -1.482 56.544 58.000 0.045 0.000 0.952 307 F CB 1.025 40.051 39.000 0.044 0.000 1.326 307 F HN -0.050 nan 8.300 nan 0.000 0.456 308 L N 2.602 124.007 121.223 0.303 0.000 2.421 308 L HA 0.526 4.866 4.340 0.000 0.000 0.263 308 L C -0.348 176.750 176.870 0.379 0.000 1.122 308 L CA -0.950 54.029 54.840 0.230 0.000 0.804 308 L CB 1.599 43.739 42.059 0.136 0.000 1.150 308 L HN 0.612 nan 8.230 nan 0.000 0.457 309 I N 1.971 122.731 120.570 0.317 0.000 2.354 309 I HA 0.225 4.395 4.170 0.000 0.000 0.292 309 I C -0.839 175.496 176.117 0.363 0.000 0.989 309 I CA -0.236 61.289 61.300 0.374 0.000 1.188 309 I CB 1.470 39.721 38.000 0.420 0.000 1.342 309 I HN 0.296 nan 8.210 nan 0.000 0.457 310 F N 6.949 126.982 119.950 0.137 0.000 2.434 310 F HA 0.448 4.976 4.527 0.000 0.000 0.355 310 F C -0.199 175.620 175.800 0.031 0.000 1.115 310 F CA -1.495 56.532 58.000 0.044 0.000 1.010 310 F CB 1.036 40.029 39.000 -0.011 0.000 1.234 310 F HN 0.389 nan 8.300 nan 0.000 0.439 311 E N 3.843 124.134 120.200 0.152 0.000 2.152 311 E HA 0.128 4.478 4.350 0.000 0.000 0.285 311 E C -0.710 175.672 176.600 -0.365 0.000 1.043 311 E CA 0.022 56.351 56.400 -0.118 0.000 0.839 311 E CB 0.547 30.228 29.700 -0.033 0.000 1.069 311 E HN 0.480 nan 8.360 nan 0.000 0.399 312 D N 4.032 124.002 120.400 -0.716 0.000 2.845 312 D HA 0.043 4.683 4.640 0.000 0.000 0.235 312 D C 0.737 176.837 176.300 -0.333 0.000 1.158 312 D CA -0.075 53.499 54.000 -0.710 0.000 0.990 312 D CB -0.028 40.153 40.800 -1.033 0.000 1.094 312 D HN 0.350 nan 8.370 nan 0.000 0.486 313 R N 1.652 121.961 120.500 -0.318 0.000 2.193 313 R HA 0.043 4.383 4.340 0.000 0.000 0.213 313 R C 0.423 176.468 176.300 -0.425 0.000 1.055 313 R CA 0.525 56.352 56.100 -0.455 0.000 0.995 313 R CB -0.209 29.570 30.300 -0.869 0.000 0.893 313 R HN 0.100 nan 8.270 nan 0.000 0.459 314 K N 0.403 120.627 120.400 -0.295 0.000 3.257 314 K HA -0.192 4.129 4.320 0.000 0.000 0.270 314 K C -1.007 175.547 176.600 -0.076 0.000 0.984 314 K CA 0.423 56.610 56.287 -0.167 0.000 0.739 314 K CB -1.895 30.575 32.500 -0.050 0.000 1.351 314 K HN 0.094 nan 8.250 nan 0.000 0.463 315 F N 0.719 120.671 119.950 0.003 0.000 2.623 315 F HA -0.003 4.524 4.527 0.000 0.000 0.383 315 F C 1.312 177.154 175.800 0.069 0.000 1.077 315 F CA 0.938 58.951 58.000 0.022 0.000 1.268 315 F CB 0.622 39.602 39.000 -0.034 0.000 1.053 315 F HN 0.325 nan 8.300 nan 0.000 0.571 316 A N 2.245 125.227 122.820 0.271 0.000 3.214 316 A HA 0.376 4.696 4.320 0.000 0.000 0.203 316 A C -0.752 176.917 177.584 0.142 0.000 0.960 316 A CA -0.374 51.791 52.037 0.213 0.000 1.113 316 A CB -0.222 18.922 19.000 0.240 0.000 1.280 316 A HN 0.607 nan 8.150 nan 0.000 0.573 317 D N -0.407 120.071 120.400 0.130 0.000 2.752 317 D HA 0.432 5.072 4.640 0.000 0.000 0.313 317 D C 0.177 176.514 176.300 0.060 0.000 1.225 317 D CA -0.357 53.695 54.000 0.087 0.000 0.976 317 D CB 1.285 42.139 40.800 0.089 0.000 1.443 317 D HN 0.530 nan 8.370 nan 0.000 0.515 318 I N -0.855 119.741 120.570 0.043 0.000 2.948 318 I HA 0.282 4.453 4.170 0.000 0.000 0.290 318 I C 1.470 177.595 176.117 0.013 0.000 1.226 318 I CA 0.085 61.400 61.300 0.024 0.000 1.413 318 I CB 0.392 38.404 38.000 0.020 0.000 1.352 318 I HN 0.387 nan 8.210 nan 0.000 0.597 319 G N 3.732 112.529 108.800 -0.005 0.000 2.469 319 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 319 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 319 G C 1.348 176.235 174.900 -0.022 0.000 1.150 319 G CA 1.104 46.189 45.100 -0.025 0.000 0.763 319 G HN 0.945 nan 8.290 nan 0.000 0.561 320 N N 0.003 118.699 118.700 -0.007 0.000 2.166 320 N HA -0.116 4.625 4.740 0.000 0.000 0.186 320 N C 2.073 177.588 175.510 0.008 0.000 1.019 320 N CA 1.735 54.783 53.050 -0.002 0.000 0.856 320 N CB -0.080 38.409 38.487 0.003 0.000 0.993 320 N HN 0.263 nan 8.380 nan 0.000 0.426 321 T N 0.809 115.376 114.554 0.021 0.000 2.732 321 T HA -0.072 4.278 4.350 0.000 0.000 0.261 321 T C 2.055 176.790 174.700 0.059 0.000 1.040 321 T CA 1.477 63.604 62.100 0.045 0.000 1.145 321 T CB -0.315 68.587 68.868 0.058 0.000 0.866 321 T HN 0.310 nan 8.240 nan 0.000 0.427 322 V N 0.839 120.774 119.914 0.036 0.000 2.626 322 V HA -0.045 4.075 4.120 0.000 0.000 0.252 322 V C 2.285 178.312 176.094 -0.111 0.000 1.067 322 V CA 1.713 64.007 62.300 -0.009 0.000 1.081 322 V CB -0.817 30.949 31.823 -0.096 0.000 0.686 322 V HN 0.344 nan 8.190 nan 0.000 0.468 323 K N 0.859 121.220 120.400 -0.064 0.000 2.032 323 K HA -0.220 4.100 4.320 0.000 0.000 0.209 323 K C 2.306 178.916 176.600 0.017 0.000 1.048 323 K CA 2.114 58.380 56.287 -0.036 0.000 0.927 323 K CB -0.207 32.273 32.500 -0.034 0.000 0.712 323 K HN 0.540 nan 8.250 nan 0.000 0.441 324 K N 0.210 120.630 120.400 0.034 0.000 2.097 324 K HA -0.131 4.189 4.320 0.000 0.000 0.205 324 K C 2.241 178.909 176.600 0.113 0.000 1.050 324 K CA 1.403 57.723 56.287 0.056 0.000 0.938 324 K CB 0.015 32.543 32.500 0.047 0.000 0.718 324 K HN 0.301 nan 8.250 nan 0.000 0.442 325 Q N -0.662 119.243 119.800 0.175 0.000 2.297 325 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 325 Q C 1.574 177.860 176.000 0.476 0.000 0.962 325 Q CA 1.035 57.033 55.803 0.325 0.000 0.879 325 Q CB 0.010 29.018 28.738 0.449 0.000 0.947 325 Q HN 0.330 nan 8.270 nan 0.000 0.462 326 Y N 0.934 121.311 120.300 0.128 0.000 2.301 326 Y HA -0.012 4.538 4.550 0.000 0.000 0.295 326 Y C 1.977 177.906 175.900 0.049 0.000 1.119 326 Y CA 1.150 59.295 58.100 0.075 0.000 1.162 326 Y CB 0.149 38.421 38.460 -0.313 0.000 1.046 326 Y HN 0.011 nan 8.280 nan 0.000 0.538 327 E N -0.419 119.775 120.200 -0.009 0.000 2.060 327 E HA 0.126 4.477 4.350 0.000 0.000 0.189 327 E C 1.291 177.881 176.600 -0.017 0.000 0.974 327 E CA 0.729 57.053 56.400 -0.126 0.000 0.808 327 E CB -0.197 29.441 29.700 -0.104 0.000 0.768 327 E HN 0.453 nan 8.360 nan 0.000 0.453 328 G N -0.810 108.017 108.800 0.046 0.000 3.039 328 G HA2 0.492 4.452 3.960 0.000 0.000 0.159 328 G HA3 0.492 4.452 3.960 0.000 0.000 0.159 328 G C 0.266 175.214 174.900 0.079 0.000 1.284 328 G CA -0.173 44.958 45.100 0.052 0.000 0.996 328 G HN 0.514 nan 8.290 nan 0.000 0.592 329 G N -0.899 107.930 108.800 0.047 0.000 2.682 329 G HA2 -0.228 3.732 3.960 0.000 0.000 0.256 329 G HA3 -0.228 3.732 3.960 0.000 0.000 0.256 329 G C 1.109 176.010 174.900 0.002 0.000 1.333 329 G CA 0.433 45.539 45.100 0.010 0.000 0.904 329 G HN 1.330 nan 8.290 nan 0.000 0.569 330 I N -1.093 119.398 120.570 -0.132 0.000 2.361 330 I HA 0.008 4.178 4.170 0.000 0.000 0.251 330 I C 2.290 178.414 176.117 0.010 0.000 1.133 330 I CA 1.932 63.136 61.300 -0.159 0.000 1.413 330 I CB -0.143 37.619 38.000 -0.397 0.000 1.073 330 I HN 0.406 nan 8.210 nan 0.000 0.424 331 F N 1.212 121.224 119.950 0.103 0.000 2.530 331 F HA 0.147 4.674 4.527 -0.000 0.000 0.292 331 F C 0.987 177.058 175.800 0.452 0.000 1.109 331 F CA -0.198 57.875 58.000 0.122 0.000 1.450 331 F CB -0.431 38.550 39.000 -0.032 0.000 1.114 331 F HN -0.149 nan 8.300 nan 0.000 0.560 332 K N 1.099 121.757 120.400 0.429 0.000 3.490 332 K HA -0.240 4.080 4.320 0.000 0.000 0.273 332 K C 1.062 177.758 176.600 0.160 0.000 0.916 332 K CA 0.344 56.801 56.287 0.284 0.000 0.718 332 K CB -2.198 30.478 32.500 0.293 0.000 1.477 332 K HN 0.400 nan 8.250 nan 0.000 0.452 333 I N 0.025 120.628 120.570 0.055 0.000 2.194 333 I HA -0.332 3.838 4.170 0.000 0.000 0.246 333 I C 2.349 178.062 176.117 -0.673 0.000 1.093 333 I CA 1.912 62.939 61.300 -0.455 0.000 1.355 333 I CB -0.227 37.738 38.000 -0.058 0.000 1.046 333 I HN 0.510 nan 8.210 nan 0.000 0.413 334 A N -0.399 122.154 122.820 -0.445 0.000 2.125 334 A HA -0.142 4.178 4.320 0.000 0.000 0.219 334 A C 2.376 179.772 177.584 -0.313 0.000 1.156 334 A CA 1.717 53.400 52.037 -0.591 0.000 0.671 334 A CB -0.494 17.855 19.000 -1.085 0.000 0.794 334 A HN 0.393 nan 8.150 nan 0.000 0.459 335 S N -1.272 114.300 115.700 -0.212 0.000 2.489 335 S HA -0.048 4.422 4.470 0.000 0.000 0.228 335 S C 1.306 175.991 174.600 0.142 0.000 0.995 335 S CA 0.962 59.166 58.200 0.007 0.000 0.934 335 S CB -0.305 62.982 63.200 0.144 0.000 0.771 335 S HN 1.021 nan 8.310 nan 0.000 0.522 336 W N -0.500 120.860 121.300 0.099 0.000 2.576 336 W HA 0.566 5.227 4.660 0.001 0.000 0.236 336 W C -0.040 176.559 176.519 0.133 0.000 0.989 336 W CA -0.197 57.215 57.345 0.111 0.000 1.254 336 W CB -0.112 29.423 29.460 0.125 0.000 0.857 336 W HN 0.079 nan 8.180 nan 0.000 0.662 337 A N 3.000 125.703 122.820 -0.195 0.000 2.302 337 A HA 0.235 4.555 4.320 0.000 0.000 0.295 337 A C 1.014 178.652 177.584 0.091 0.000 1.235 337 A CA 0.003 52.014 52.037 -0.042 0.000 0.876 337 A CB 0.332 19.129 19.000 -0.339 0.000 1.133 337 A HN 0.150 nan 8.150 nan 0.000 0.533 338 D N 1.718 122.214 120.400 0.160 0.000 2.144 338 D HA -0.061 4.580 4.640 0.000 0.000 0.199 338 D C 0.302 176.648 176.300 0.078 0.000 0.984 338 D CA 1.507 55.583 54.000 0.126 0.000 0.834 338 D CB 0.132 41.003 40.800 0.119 0.000 0.955 338 D HN 0.508 nan 8.370 nan 0.000 0.465 339 L N 0.302 121.573 121.223 0.080 0.000 2.401 339 L HA 0.403 4.743 4.340 0.000 0.000 0.266 339 L C -0.245 176.702 176.870 0.127 0.000 0.991 339 L CA -0.904 53.917 54.840 -0.031 0.000 0.818 339 L CB 2.716 44.631 42.059 -0.240 0.000 1.321 339 L HN -0.217 nan 8.230 nan 0.000 0.413 340 V N -1.129 118.798 119.914 0.021 0.000 3.158 340 V HA 0.758 4.878 4.120 0.000 0.000 0.311 340 V C -1.271 174.856 176.094 0.055 0.000 1.181 340 V CA -0.711 61.686 62.300 0.163 0.000 1.054 340 V CB 2.110 34.033 31.823 0.166 0.000 1.085 340 V HN 0.895 nan 8.190 nan 0.000 0.446 341 N N 0.307 119.107 118.700 0.167 0.000 2.405 341 N HA 0.892 5.632 4.740 0.000 0.000 0.285 341 N C -0.853 174.692 175.510 0.059 0.000 1.262 341 N CA -0.245 52.832 53.050 0.045 0.000 0.773 341 N CB 2.131 40.681 38.487 0.105 0.000 1.490 341 N HN 1.542 nan 8.380 nan 0.000 0.486 342 A N -0.116 122.696 122.820 -0.012 0.000 2.520 342 A HA 0.471 4.791 4.320 0.000 0.000 0.298 342 A C -1.292 176.272 177.584 -0.033 0.000 1.051 342 A CA -0.715 51.344 52.037 0.036 0.000 0.690 342 A CB 0.865 19.910 19.000 0.076 0.000 1.281 342 A HN 0.726 nan 8.150 nan 0.000 0.402 343 H N 1.438 120.569 119.070 0.100 0.000 2.629 343 H HA 0.232 4.788 4.556 0.000 0.000 0.357 343 H C 1.476 176.849 175.328 0.075 0.000 1.121 343 H CA 0.997 57.114 56.048 0.115 0.000 1.406 343 H CB 1.743 31.582 29.762 0.129 0.000 1.456 343 H HN 0.657 nan 8.280 nan 0.000 0.579 344 V N 1.119 121.157 119.914 0.208 0.000 3.608 344 V HA -0.034 4.086 4.120 0.000 0.000 0.269 344 V C 2.072 178.144 176.094 -0.037 0.000 1.245 344 V CA 0.496 62.799 62.300 0.004 0.000 1.138 344 V CB -0.452 31.295 31.823 -0.128 0.000 0.841 344 V HN 0.465 nan 8.190 nan 0.000 0.451 345 V N 2.227 122.198 119.914 0.095 0.000 2.453 345 V HA -0.110 4.010 4.120 0.000 0.000 0.252 345 V C 0.416 176.539 176.094 0.048 0.000 1.068 345 V CA 2.908 65.270 62.300 0.103 0.000 1.070 345 V CB -1.037 30.904 31.823 0.196 0.000 0.664 345 V HN 0.625 nan 8.190 nan 0.000 0.461 346 P HA 0.281 nan 4.420 nan 0.000 0.245 346 P C 0.589 177.894 177.300 0.008 0.000 1.212 346 P CA 1.164 64.283 63.100 0.032 0.000 0.774 346 P CB -0.328 31.397 31.700 0.042 0.000 0.999 347 G N 0.011 108.804 108.800 -0.012 0.000 2.757 347 G HA2 -0.183 3.777 3.960 0.000 0.000 0.638 347 G HA3 -0.183 3.777 3.960 0.000 0.000 0.638 347 G C 0.890 175.770 174.900 -0.033 0.000 1.344 347 G CA -0.071 45.015 45.100 -0.023 0.000 0.855 347 G HN 0.175 nan 8.290 nan 0.000 0.537 348 S N -0.702 114.981 115.700 -0.030 0.000 2.507 348 S HA 0.152 4.622 4.470 0.000 0.000 0.235 348 S C 2.483 177.031 174.600 -0.087 0.000 0.988 348 S CA 1.553 59.709 58.200 -0.074 0.000 0.944 348 S CB -0.194 63.022 63.200 0.027 0.000 0.762 348 S HN 2.193 nan 8.310 nan 0.000 0.526 349 G N 1.286 110.065 108.800 -0.035 0.000 2.462 349 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 349 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 349 G C 1.361 176.230 174.900 -0.053 0.000 1.121 349 G CA 0.746 45.828 45.100 -0.030 0.000 0.758 349 G HN 0.488 nan 8.290 nan 0.000 0.559 350 V N 0.306 120.187 119.914 -0.054 0.000 2.407 350 V HA -0.144 3.976 4.120 0.000 0.000 0.248 350 V C 2.896 178.931 176.094 -0.098 0.000 1.055 350 V CA 1.964 64.234 62.300 -0.050 0.000 1.049 350 V CB -0.106 31.716 31.823 -0.002 0.000 0.662 350 V HN 0.218 nan 8.190 nan 0.000 0.455 351 V N -0.118 119.712 119.914 -0.141 0.000 2.379 351 V HA -0.191 3.929 4.120 0.000 0.000 0.245 351 V C 2.445 178.461 176.094 -0.130 0.000 1.044 351 V CA 2.220 64.428 62.300 -0.153 0.000 1.036 351 V CB -0.731 30.879 31.823 -0.355 0.000 0.664 351 V HN 0.522 nan 8.190 nan 0.000 0.453 352 K N 0.627 120.952 120.400 -0.125 0.000 2.103 352 K HA -0.112 4.208 4.320 0.000 0.000 0.207 352 K C 2.246 178.791 176.600 -0.091 0.000 1.048 352 K CA 1.529 57.782 56.287 -0.057 0.000 0.930 352 K CB -0.664 31.836 32.500 0.000 0.000 0.716 352 K HN 0.542 nan 8.250 nan 0.000 0.444 353 G N 1.350 110.092 108.800 -0.096 0.000 2.418 353 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 353 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 353 G C 1.472 176.287 174.900 -0.142 0.000 1.158 353 G CA 0.553 45.592 45.100 -0.101 0.000 0.771 353 G HN 0.092 nan 8.290 nan 0.000 0.545 354 L N -0.164 120.937 121.223 -0.204 0.000 2.083 354 L HA -0.104 4.236 4.340 0.000 0.000 0.209 354 L C 3.050 179.713 176.870 -0.346 0.000 1.083 354 L CA 1.000 55.688 54.840 -0.253 0.000 0.752 354 L CB -0.382 41.491 42.059 -0.311 0.000 0.899 354 L HN 0.275 nan 8.230 nan 0.000 0.433 355 Q N -0.300 119.225 119.800 -0.458 0.000 2.291 355 Q HA -0.181 4.159 4.340 0.000 0.000 0.205 355 Q C 1.728 177.557 176.000 -0.286 0.000 0.970 355 Q CA 0.912 56.386 55.803 -0.548 0.000 0.876 355 Q CB 0.084 28.628 28.738 -0.325 0.000 0.935 355 Q HN 0.524 nan 8.270 nan 0.000 0.455 356 E N -0.023 120.067 120.200 -0.183 0.000 2.481 356 E HA -0.004 4.346 4.350 0.000 0.000 0.195 356 E C -0.289 176.247 176.600 -0.106 0.000 1.047 356 E CA -0.091 56.240 56.400 -0.115 0.000 0.867 356 E CB 0.569 30.221 29.700 -0.079 0.000 0.858 356 E HN 0.033 nan 8.360 nan 0.000 0.513 357 V N 1.827 121.669 119.914 -0.120 0.000 2.446 357 V HA 0.090 4.210 4.120 0.000 0.000 0.276 357 V C 0.742 176.756 176.094 -0.134 0.000 1.030 357 V CA -0.103 62.123 62.300 -0.123 0.000 1.033 357 V CB 0.768 32.500 31.823 -0.152 0.000 0.993 357 V HN 0.104 nan 8.190 nan 0.000 0.477 358 G N 6.476 115.210 108.800 -0.110 0.000 2.356 358 G HA2 0.486 4.446 3.960 0.000 0.000 0.273 358 G HA3 0.486 4.446 3.960 0.000 0.000 0.273 358 G C -0.667 174.170 174.900 -0.103 0.000 1.213 358 G CA -0.223 44.821 45.100 -0.094 0.000 0.955 358 G HN 0.615 nan 8.290 nan 0.000 0.454 359 L N 4.829 125.995 121.223 -0.096 0.000 2.528 359 L HA 0.297 4.637 4.340 0.000 0.000 0.267 359 L C -1.871 174.950 176.870 -0.081 0.000 0.961 359 L CA -1.572 53.214 54.840 -0.091 0.000 0.866 359 L CB 3.493 45.488 42.059 -0.107 0.000 1.248 359 L HN 0.440 nan 8.230 nan 0.000 0.404 360 P HA 0.209 nan 4.420 nan 0.000 0.249 360 P C -0.453 176.759 177.300 -0.146 0.000 1.593 360 P CA 0.163 63.201 63.100 -0.103 0.000 0.896 360 P CB 0.216 31.870 31.700 -0.076 0.000 1.581 361 L N -0.150 120.994 121.223 -0.131 0.000 2.323 361 L HA 0.422 4.762 4.340 0.000 0.000 0.265 361 L C 0.587 177.379 176.870 -0.130 0.000 1.012 361 L CA -1.210 53.547 54.840 -0.138 0.000 0.820 361 L CB 1.472 43.514 42.059 -0.028 0.000 1.334 361 L HN 0.004 nan 8.230 nan 0.000 0.427 362 H N 3.241 122.359 119.070 0.080 0.000 2.878 362 H HA 0.338 4.894 4.556 0.000 0.000 0.290 362 H C -0.599 174.830 175.328 0.168 0.000 1.065 362 H CA -0.085 56.041 56.048 0.129 0.000 1.477 362 H CB 0.518 30.340 29.762 0.100 0.000 1.484 362 H HN 0.192 nan 8.280 nan 0.000 0.504 363 R N 1.907 122.619 120.500 0.354 0.000 2.673 363 R HA 0.534 4.874 4.340 0.000 0.000 0.281 363 R C 0.105 176.546 176.300 0.234 0.000 0.991 363 R CA -0.862 55.420 56.100 0.305 0.000 0.896 363 R CB 2.720 33.250 30.300 0.383 0.000 1.201 363 R HN 0.786 nan 8.270 nan 0.000 0.457 364 G N -0.199 108.554 108.800 -0.078 0.000 2.658 364 G HA2 0.573 4.533 3.960 0.000 0.000 0.292 364 G HA3 0.573 4.533 3.960 0.000 0.000 0.292 364 G C -1.375 173.088 174.900 -0.728 0.000 1.320 364 G CA -0.391 44.373 45.100 -0.560 0.000 0.933 364 G HN 0.580 nan 8.290 nan 0.000 0.476 365 C N 0.293 118.972 119.300 -1.035 0.000 2.712 365 C HA 0.827 5.287 4.460 0.000 0.000 0.308 365 C C -0.677 173.959 174.990 -0.591 0.000 1.201 365 C CA -0.709 57.821 59.018 -0.813 0.000 1.554 365 C CB 0.217 27.318 27.740 -1.066 0.000 2.117 365 C HN 0.625 nan 8.230 nan 0.000 0.480 366 L N 5.454 126.401 121.223 -0.460 0.000 2.322 366 L HA 0.577 4.917 4.340 0.000 0.000 0.281 366 L C -0.507 176.194 176.870 -0.283 0.000 1.014 366 L CA -0.478 54.112 54.840 -0.417 0.000 0.815 366 L CB 1.338 43.135 42.059 -0.436 0.000 1.247 366 L HN 0.493 nan 8.230 nan 0.000 0.421 367 L N 4.120 125.170 121.223 -0.288 0.000 2.307 367 L HA 0.457 4.797 4.340 0.000 0.000 0.282 367 L C -0.153 176.750 176.870 0.055 0.000 1.051 367 L CA -0.602 54.176 54.840 -0.103 0.000 0.804 367 L CB 1.785 43.793 42.059 -0.085 0.000 1.197 367 L HN 0.508 nan 8.230 nan 0.000 0.431 368 I N 2.927 123.531 120.570 0.057 0.000 2.311 368 I HA 0.084 4.255 4.170 0.000 0.000 0.297 368 I C 1.071 177.334 176.117 0.244 0.000 1.131 368 I CA 0.185 61.553 61.300 0.114 0.000 1.289 368 I CB 1.127 39.112 38.000 -0.025 0.000 1.446 368 I HN 0.779 nan 8.210 nan 0.000 0.524 369 A N 5.548 128.507 122.820 0.233 0.000 1.997 369 A HA 0.204 4.524 4.320 0.000 0.000 0.212 369 A C 0.705 178.391 177.584 0.170 0.000 1.178 369 A CA 0.691 52.843 52.037 0.192 0.000 0.698 369 A CB 0.204 19.222 19.000 0.030 0.000 0.842 369 A HN 0.671 nan 8.150 nan 0.000 0.458 370 E N -1.322 118.956 120.200 0.130 0.000 2.390 370 E HA 0.619 4.969 4.350 0.000 0.000 0.277 370 E C -1.385 175.261 176.600 0.078 0.000 0.939 370 E CA -0.544 55.903 56.400 0.080 0.000 0.769 370 E CB 1.907 31.632 29.700 0.041 0.000 1.251 370 E HN 0.260 nan 8.360 nan 0.000 0.450 371 M N 0.720 120.345 119.600 0.042 0.000 2.662 371 M HA 0.255 4.736 4.480 0.000 0.000 0.310 371 M C 0.738 177.042 176.300 0.007 0.000 1.204 371 M CA -0.675 54.647 55.300 0.037 0.000 0.891 371 M CB 1.994 34.616 32.600 0.037 0.000 1.732 371 M HN 0.633 nan 8.290 nan 0.000 0.467 372 S N -1.036 114.664 115.700 -0.000 0.000 2.528 372 S HA 0.068 4.538 4.470 0.000 0.000 0.219 372 S C 0.588 175.149 174.600 -0.064 0.000 0.985 372 S CA -0.150 58.032 58.200 -0.029 0.000 0.914 372 S CB -0.385 62.794 63.200 -0.034 0.000 0.776 372 S HN 0.711 nan 8.310 nan 0.000 0.526 373 S N 1.363 117.030 115.700 -0.056 0.000 2.646 373 S HA 0.481 4.951 4.470 0.000 0.000 0.276 373 S C -0.104 174.459 174.600 -0.063 0.000 1.222 373 S CA -0.666 57.491 58.200 -0.071 0.000 1.014 373 S CB 0.650 63.815 63.200 -0.059 0.000 0.991 373 S HN 0.206 nan 8.310 nan 0.000 0.533 374 T N 1.873 116.388 114.554 -0.065 0.000 2.853 374 T HA 0.481 4.831 4.350 0.000 0.000 0.298 374 T C 1.397 176.066 174.700 -0.051 0.000 0.978 374 T CA 0.763 62.831 62.100 -0.054 0.000 1.152 374 T CB 0.053 68.891 68.868 -0.049 0.000 0.914 374 T HN 1.534 nan 8.240 nan 0.000 0.539 375 G N 2.801 111.572 108.800 -0.049 0.000 2.141 375 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 375 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 375 G C 0.423 175.282 174.900 -0.068 0.000 0.982 375 G CA 0.157 45.225 45.100 -0.053 0.000 0.662 375 G HN 1.002 nan 8.290 nan 0.000 0.527 376 S N -0.466 115.191 115.700 -0.071 0.000 2.593 376 S HA 0.243 4.713 4.470 0.000 0.000 0.300 376 S C 1.683 176.207 174.600 -0.127 0.000 1.267 376 S CA 0.373 58.516 58.200 -0.096 0.000 1.065 376 S CB 0.200 63.354 63.200 -0.076 0.000 0.807 376 S HN 0.543 nan 8.310 nan 0.000 0.499 377 L N 3.852 124.957 121.223 -0.197 0.000 2.592 377 L HA 0.249 4.589 4.340 0.000 0.000 0.227 377 L C 1.477 178.098 176.870 -0.415 0.000 1.127 377 L CA 0.058 54.746 54.840 -0.253 0.000 0.884 377 L CB -0.382 41.523 42.059 -0.258 0.000 1.065 377 L HN 0.756 nan 8.230 nan 0.000 0.457 378 A N 1.241 123.813 122.820 -0.413 0.000 3.091 378 A HA 0.410 4.730 4.320 0.000 0.000 0.264 378 A C 0.549 178.094 177.584 -0.065 0.000 1.673 378 A CA -0.028 51.771 52.037 -0.397 0.000 1.362 378 A CB -0.874 18.013 19.000 -0.189 0.000 1.137 378 A HN 0.334 nan 8.150 nan 0.000 0.617 379 T N -3.465 111.073 114.554 -0.028 0.000 2.838 379 T HA 0.759 5.109 4.350 0.000 0.000 0.292 379 T C 0.890 175.633 174.700 0.072 0.000 1.113 379 T CA 0.210 62.324 62.100 0.023 0.000 1.008 379 T CB 1.143 70.002 68.868 -0.015 0.000 1.259 379 T HN 1.941 nan 8.240 nan 0.000 0.520 380 G N 1.472 110.297 108.800 0.042 0.000 2.660 380 G HA2 -0.353 3.607 3.960 0.000 0.000 0.321 380 G HA3 -0.353 3.607 3.960 0.000 0.000 0.321 380 G C 0.571 175.507 174.900 0.060 0.000 1.246 380 G CA 0.998 46.122 45.100 0.040 0.000 1.000 380 G HN 0.834 nan 8.290 nan 0.000 0.550 381 D N -0.659 119.781 120.400 0.067 0.000 2.219 381 D HA -0.003 4.637 4.640 0.000 0.000 0.205 381 D C 1.866 178.212 176.300 0.076 0.000 0.970 381 D CA 1.560 55.594 54.000 0.056 0.000 0.851 381 D CB -0.199 40.630 40.800 0.047 0.000 0.943 381 D HN 0.472 nan 8.370 nan 0.000 0.488 382 Y N 1.351 121.650 120.300 -0.002 0.000 2.163 382 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 382 Y C 2.329 178.233 175.900 0.005 0.000 1.136 382 Y CA 1.726 59.830 58.100 0.006 0.000 1.147 382 Y CB -0.207 38.258 38.460 0.008 0.000 0.987 382 Y HN -0.122 nan 8.280 nan 0.000 0.509 383 T N 0.627 115.324 114.554 0.238 0.000 2.746 383 T HA -0.182 4.168 4.350 0.000 0.000 0.267 383 T C 1.847 176.542 174.700 -0.009 0.000 1.039 383 T CA 1.732 63.899 62.100 0.110 0.000 1.142 383 T CB -0.237 68.666 68.868 0.059 0.000 0.866 383 T HN 0.330 nan 8.240 nan 0.000 0.444 384 R N 0.792 121.287 120.500 -0.008 0.000 2.096 384 R HA 0.021 4.361 4.340 0.000 0.000 0.235 384 R C 2.789 179.065 176.300 -0.040 0.000 1.127 384 R CA 1.221 57.303 56.100 -0.031 0.000 0.968 384 R CB -0.421 29.871 30.300 -0.014 0.000 0.861 384 R HN 0.367 nan 8.270 nan 0.000 0.440 385 A N 1.148 123.931 122.820 -0.062 0.000 1.902 385 A HA -0.096 4.224 4.320 0.000 0.000 0.217 385 A C 2.355 179.891 177.584 -0.082 0.000 1.181 385 A CA 1.595 53.578 52.037 -0.091 0.000 0.623 385 A CB -0.558 18.339 19.000 -0.171 0.000 0.818 385 A HN 0.391 nan 8.150 nan 0.000 0.443 386 A N -0.534 122.230 122.820 -0.093 0.000 1.902 386 A HA -0.015 4.305 4.320 0.000 0.000 0.217 386 A C 2.231 179.877 177.584 0.104 0.000 1.181 386 A CA 1.830 53.867 52.037 -0.001 0.000 0.623 386 A CB -0.930 18.106 19.000 0.060 0.000 0.818 386 A HN 0.385 nan 8.150 nan 0.000 0.443 387 V N 0.015 119.942 119.914 0.022 0.000 2.343 387 V HA -0.257 3.863 4.120 0.000 0.000 0.247 387 V C 2.650 178.773 176.094 0.049 0.000 1.051 387 V CA 2.199 64.507 62.300 0.012 0.000 1.036 387 V CB -0.806 30.922 31.823 -0.158 0.000 0.654 387 V HN 0.518 nan 8.190 nan 0.000 0.451 388 R N -0.748 119.769 120.500 0.029 0.000 2.081 388 R HA -0.143 4.197 4.340 0.000 0.000 0.235 388 R C 2.341 178.690 176.300 0.081 0.000 1.131 388 R CA 1.827 57.955 56.100 0.046 0.000 0.960 388 R CB -0.387 29.930 30.300 0.028 0.000 0.856 388 R HN 0.449 nan 8.270 nan 0.000 0.436 389 M N 0.297 119.944 119.600 0.078 0.000 2.117 389 M HA -0.155 4.325 4.480 0.000 0.000 0.262 389 M C 2.232 178.646 176.300 0.190 0.000 1.065 389 M CA 1.814 57.197 55.300 0.138 0.000 1.114 389 M CB -0.085 32.534 32.600 0.032 0.000 1.361 389 M HN 0.236 nan 8.290 nan 0.000 0.408 390 A N 0.200 123.056 122.820 0.059 0.000 1.877 390 A HA -0.205 4.115 4.320 0.000 0.000 0.216 390 A C 1.807 179.449 177.584 0.097 0.000 1.186 390 A CA 1.970 53.960 52.037 -0.077 0.000 0.620 390 A CB -0.834 17.878 19.000 -0.479 0.000 0.822 390 A HN 0.646 nan 8.150 nan 0.000 0.443 391 E N -0.287 119.982 120.200 0.114 0.000 2.110 391 E HA -0.195 4.156 4.350 0.000 0.000 0.193 391 E C 1.711 178.426 176.600 0.192 0.000 0.988 391 E CA 1.360 57.920 56.400 0.266 0.000 0.804 391 E CB -0.143 29.669 29.700 0.188 0.000 0.745 391 E HN 0.733 nan 8.360 nan 0.000 0.458 392 E N -0.505 119.769 120.200 0.123 0.000 2.481 392 E HA -0.041 4.309 4.350 0.000 0.000 0.195 392 E C 0.124 176.556 176.600 -0.279 0.000 1.047 392 E CA 0.379 56.751 56.400 -0.047 0.000 0.867 392 E CB 0.258 29.916 29.700 -0.070 0.000 0.858 392 E HN 0.338 nan 8.360 nan 0.000 0.513 393 H N -1.468 117.663 119.070 0.101 0.000 2.767 393 H HA 0.090 4.647 4.556 0.000 0.000 0.235 393 H C 1.095 176.513 175.328 0.151 0.000 1.256 393 H CA -0.038 56.078 56.048 0.114 0.000 0.957 393 H CB 0.575 30.398 29.762 0.103 0.000 2.117 393 H HN 0.026 nan 8.280 nan 0.000 0.602 394 S N 0.232 116.066 115.700 0.223 0.000 2.507 394 S HA -0.182 4.288 4.470 0.000 0.000 0.235 394 S C 1.819 176.540 174.600 0.201 0.000 0.988 394 S CA 0.910 59.239 58.200 0.214 0.000 0.944 394 S CB 0.118 63.407 63.200 0.149 0.000 0.762 394 S HN 0.626 nan 8.310 nan 0.000 0.526 395 E N 0.141 120.471 120.200 0.216 0.000 2.338 395 E HA -0.110 4.240 4.350 0.000 0.000 0.197 395 E C 1.271 178.140 176.600 0.449 0.000 1.007 395 E CA 0.773 57.327 56.400 0.256 0.000 0.849 395 E CB -0.354 29.446 29.700 0.167 0.000 0.774 395 E HN 0.662 nan 8.360 nan 0.000 0.506 396 F N 0.805 120.860 119.950 0.175 0.000 2.577 396 F HA 0.227 4.754 4.527 -0.000 0.000 0.282 396 F C 0.373 176.111 175.800 -0.104 0.000 0.957 396 F CA -0.324 57.717 58.000 0.070 0.000 1.168 396 F CB 0.680 39.717 39.000 0.060 0.000 0.958 396 F HN -0.289 nan 8.300 nan 0.000 0.702 397 V N 3.517 123.362 119.914 -0.115 0.000 2.455 397 V HA 0.166 4.287 4.120 0.000 0.000 0.273 397 V C 1.062 177.062 176.094 -0.157 0.000 1.045 397 V CA 0.379 62.517 62.300 -0.271 0.000 0.976 397 V CB 0.822 32.557 31.823 -0.147 0.000 0.993 397 V HN 0.230 nan 8.190 nan 0.000 0.475 398 V N 2.147 121.864 119.914 -0.327 0.000 3.528 398 V HA 0.830 4.950 4.120 0.000 0.000 0.294 398 V C 0.639 176.656 176.094 -0.128 0.000 1.404 398 V CA 0.818 62.983 62.300 -0.224 0.000 1.065 398 V CB -0.164 31.432 31.823 -0.378 0.000 0.904 398 V HN 1.071 nan 8.190 nan 0.000 0.435 399 G N 0.027 108.611 108.800 -0.360 0.000 2.367 399 G HA2 0.414 4.374 3.960 0.000 0.000 0.272 399 G HA3 0.414 4.374 3.960 0.000 0.000 0.272 399 G C -1.736 172.523 174.900 -1.068 0.000 1.271 399 G CA -0.502 44.211 45.100 -0.646 0.000 0.893 399 G HN 0.201 nan 8.290 nan 0.000 0.485 400 F N -0.287 119.521 119.950 -0.237 0.000 2.599 400 F HA 0.684 5.211 4.527 0.000 0.000 0.311 400 F C -0.044 175.702 175.800 -0.091 0.000 1.076 400 F CA -1.097 56.807 58.000 -0.160 0.000 0.937 400 F CB 2.019 40.954 39.000 -0.109 0.000 1.282 400 F HN 0.198 nan 8.300 nan 0.000 0.460 401 I N 2.530 123.185 120.570 0.142 0.000 2.325 401 I HA 0.460 4.630 4.170 0.000 0.000 0.291 401 I C 0.074 176.297 176.117 0.177 0.000 1.019 401 I CA -0.080 61.301 61.300 0.136 0.000 1.302 401 I CB 0.284 38.346 38.000 0.102 0.000 1.401 401 I HN 0.718 nan 8.210 nan 0.000 0.485 402 S N 3.185 118.985 115.700 0.166 0.000 2.643 402 S HA 0.647 5.117 4.470 0.000 0.000 0.270 402 S C 0.345 175.001 174.600 0.092 0.000 1.166 402 S CA -0.235 58.040 58.200 0.125 0.000 0.815 402 S CB 1.479 64.757 63.200 0.129 0.000 1.139 402 S HN 0.613 nan 8.310 nan 0.000 0.472 403 G N -0.286 108.544 108.800 0.051 0.000 2.887 403 G HA2 0.510 4.470 3.960 0.000 0.000 0.211 403 G HA3 0.510 4.470 3.960 0.000 0.000 0.211 403 G C 0.058 174.967 174.900 0.015 0.000 1.152 403 G CA 0.157 45.279 45.100 0.036 0.000 0.769 403 G HN 0.819 nan 8.290 nan 0.000 0.541 404 S N -1.563 114.127 115.700 -0.016 0.000 2.625 404 S HA 0.443 4.913 4.470 0.000 0.000 0.271 404 S C -0.753 173.713 174.600 -0.224 0.000 1.161 404 S CA -0.891 57.260 58.200 -0.083 0.000 0.820 404 S CB 1.958 65.112 63.200 -0.077 0.000 1.137 404 S HN 0.298 nan 8.310 nan 0.000 0.470 405 R N 1.348 121.633 120.500 -0.360 0.000 2.458 405 R HA 0.209 4.549 4.340 0.000 0.000 0.303 405 R C 0.728 176.800 176.300 -0.380 0.000 1.013 405 R CA 0.243 55.915 56.100 -0.714 0.000 1.026 405 R CB -0.002 30.046 30.300 -0.420 0.000 0.948 405 R HN 0.582 nan 8.270 nan 0.000 0.417 406 V N 0.189 119.927 119.914 -0.295 0.000 3.572 406 V HA 0.233 4.353 4.120 0.000 0.000 0.260 406 V C 0.422 176.424 176.094 -0.154 0.000 1.324 406 V CA 0.287 62.460 62.300 -0.212 0.000 1.068 406 V CB 0.869 32.466 31.823 -0.376 0.000 0.837 406 V HN 0.510 nan 8.190 nan 0.000 0.450 407 S N 0.065 115.805 115.700 0.067 0.000 2.503 407 S HA 0.635 5.105 4.470 0.000 0.000 0.301 407 S C 0.292 175.032 174.600 0.235 0.000 1.087 407 S CA -0.654 57.630 58.200 0.140 0.000 1.042 407 S CB 1.716 65.065 63.200 0.249 0.000 1.043 407 S HN 0.204 nan 8.310 nan 0.000 0.489 408 M N 2.761 122.465 119.600 0.173 0.000 2.428 408 M HA 0.235 4.715 4.480 0.000 0.000 0.239 408 M C -0.102 176.306 176.300 0.180 0.000 1.121 408 M CA 0.445 55.831 55.300 0.144 0.000 1.019 408 M CB -0.773 31.877 32.600 0.083 0.000 1.485 408 M HN 0.514 nan 8.290 nan 0.000 0.484 409 K N 1.963 122.525 120.400 0.270 0.000 2.285 409 K HA 0.192 4.512 4.320 0.000 0.000 0.286 409 K C -1.658 175.079 176.600 0.229 0.000 1.072 409 K CA -1.389 55.046 56.287 0.246 0.000 0.913 409 K CB 1.212 33.906 32.500 0.322 0.000 1.067 409 K HN -0.075 nan 8.250 nan 0.000 0.479 410 P HA -0.132 nan 4.420 nan 0.000 0.237 410 P C 0.294 177.635 177.300 0.069 0.000 1.178 410 P CA 0.825 64.001 63.100 0.126 0.000 0.766 410 P CB 0.361 32.114 31.700 0.089 0.000 0.876 411 E N -0.337 119.832 120.200 -0.051 0.000 2.435 411 E HA -0.032 4.318 4.350 0.000 0.000 0.195 411 E C 0.200 176.638 176.600 -0.269 0.000 1.029 411 E CA 0.076 56.366 56.400 -0.183 0.000 0.865 411 E CB -0.642 28.884 29.700 -0.290 0.000 0.833 411 E HN 0.294 nan 8.360 nan 0.000 0.510 412 F N 1.242 121.198 119.950 0.010 0.000 2.394 412 F HA 0.326 4.853 4.527 0.000 0.000 0.340 412 F C 0.620 176.344 175.800 -0.127 0.000 1.105 412 F CA -1.028 56.917 58.000 -0.092 0.000 1.124 412 F CB 1.028 40.011 39.000 -0.029 0.000 1.145 412 F HN -0.247 nan 8.300 nan 0.000 0.505 413 L N 3.588 124.818 121.223 0.013 0.000 2.350 413 L HA 0.359 4.699 4.340 0.000 0.000 0.275 413 L C -0.820 175.974 176.870 -0.127 0.000 1.099 413 L CA -0.570 54.249 54.840 -0.034 0.000 0.808 413 L CB 0.674 42.684 42.059 -0.082 0.000 1.149 413 L HN 0.560 nan 8.230 nan 0.000 0.442 414 H N 3.034 122.202 119.070 0.165 0.000 2.587 414 H HA 0.541 5.097 4.556 0.000 0.000 0.325 414 H C -1.076 174.308 175.328 0.093 0.000 1.012 414 H CA -0.524 55.624 56.048 0.166 0.000 1.213 414 H CB 1.284 31.142 29.762 0.161 0.000 1.431 414 H HN 0.250 nan 8.280 nan 0.000 0.492 415 L N 3.083 124.404 121.223 0.162 0.000 2.322 415 L HA 0.445 4.785 4.340 0.000 0.000 0.281 415 L C 0.019 176.967 176.870 0.130 0.000 1.014 415 L CA -0.249 54.655 54.840 0.106 0.000 0.815 415 L CB 1.904 43.985 42.059 0.037 0.000 1.247 415 L HN 0.619 nan 8.230 nan 0.000 0.421 416 T N 4.517 119.142 114.554 0.118 0.000 2.833 416 T HA 0.507 4.857 4.350 0.000 0.000 0.297 416 T C -2.570 172.189 174.700 0.097 0.000 1.015 416 T CA -1.056 61.109 62.100 0.108 0.000 0.963 416 T CB 1.680 70.610 68.868 0.103 0.000 0.955 416 T HN 0.303 nan 8.240 nan 0.000 0.449 417 P HA 0.489 nan 4.420 nan 0.000 0.284 417 P C 0.442 177.796 177.300 0.089 0.000 1.292 417 P CA -0.193 62.958 63.100 0.084 0.000 0.800 417 P CB 0.599 32.343 31.700 0.072 0.000 1.188 418 G N -1.727 107.141 108.800 0.114 0.000 2.326 418 G HA2 -0.079 3.881 3.960 0.000 0.000 0.286 418 G HA3 -0.079 3.881 3.960 0.000 0.000 0.286 418 G C -0.543 174.545 174.900 0.313 0.000 1.096 418 G CA -0.211 44.967 45.100 0.130 0.000 1.003 418 G HN 0.471 nan 8.290 nan 0.000 0.503 419 V N 0.566 120.688 119.914 0.347 0.000 2.487 419 V HA 0.754 4.874 4.120 0.000 0.000 0.298 419 V C 0.161 176.308 176.094 0.089 0.000 1.028 419 V CA -0.523 61.916 62.300 0.231 0.000 0.860 419 V CB 1.863 33.763 31.823 0.129 0.000 0.991 419 V HN 0.561 nan 8.190 nan 0.000 0.427 420 Q N 2.517 122.377 119.800 0.100 0.000 2.462 420 Q HA 0.493 4.834 4.340 0.000 0.000 0.285 420 Q C 0.315 176.413 176.000 0.163 0.000 1.035 420 Q CA -0.852 54.979 55.803 0.047 0.000 0.799 420 Q CB 3.007 31.497 28.738 -0.414 0.000 1.452 420 Q HN 0.545 nan 8.270 nan 0.000 0.404 421 L N 0.193 121.502 121.223 0.144 0.000 2.093 421 L HA -0.060 4.280 4.340 0.000 0.000 0.208 421 L C 0.501 177.373 176.870 0.003 0.000 1.085 421 L CA 1.218 56.048 54.840 -0.017 0.000 0.755 421 L CB 0.017 41.966 42.059 -0.184 0.000 0.904 421 L HN 0.486 nan 8.230 nan 0.000 0.435 422 E N 0.226 120.429 120.200 0.005 0.000 2.222 422 E HA 0.415 4.765 4.350 0.000 0.000 0.272 422 E C -0.304 176.324 176.600 0.048 0.000 0.982 422 E CA -0.382 56.026 56.400 0.013 0.000 0.842 422 E CB 1.580 31.280 29.700 0.001 0.000 1.144 422 E HN 0.050 nan 8.360 nan 0.000 0.397 423 A N 1.204 124.058 122.820 0.057 0.000 2.483 423 A HA 0.521 4.841 4.320 0.000 0.000 0.238 423 A C 0.724 178.373 177.584 0.109 0.000 1.070 423 A CA 1.025 53.113 52.037 0.085 0.000 0.770 423 A CB 0.055 19.090 19.000 0.059 0.000 1.008 423 A HN 0.697 nan 8.150 nan 0.000 0.497 424 G N -0.314 108.580 108.800 0.158 0.000 2.334 424 G HA2 0.601 4.561 3.960 0.000 0.000 0.249 424 G HA3 0.601 4.561 3.960 0.000 0.000 0.249 424 G C -0.207 174.830 174.900 0.228 0.000 1.327 424 G CA 0.135 45.339 45.100 0.173 0.000 0.979 424 G HN 2.268 nan 8.290 nan 0.000 0.471 425 G N -0.953 107.987 108.800 0.233 0.000 2.561 425 G HA2 0.730 4.690 3.960 0.000 0.000 0.310 425 G HA3 0.730 4.690 3.960 0.000 0.000 0.310 425 G C -1.523 173.457 174.900 0.133 0.000 1.292 425 G CA 0.927 46.062 45.100 0.057 0.000 0.811 425 G HN 1.412 nan 8.290 nan 0.000 0.482 426 D N -1.977 118.431 120.400 0.013 0.000 2.650 426 D HA 0.340 4.980 4.640 0.000 0.000 0.255 426 D C 0.096 176.401 176.300 0.008 0.000 1.135 426 D CA -0.834 53.195 54.000 0.047 0.000 1.099 426 D CB 0.647 41.481 40.800 0.057 0.000 1.273 426 D HN 0.135 nan 8.370 nan 0.000 0.628 427 N N -1.019 117.687 118.700 0.010 0.000 2.314 427 N HA 0.160 4.900 4.740 0.000 0.000 0.200 427 N C -0.007 175.496 175.510 -0.011 0.000 1.135 427 N CA 0.195 53.245 53.050 0.000 0.000 0.835 427 N CB 0.502 38.993 38.487 0.006 0.000 0.989 427 N HN 0.366 nan 8.380 nan 0.000 0.478 428 L N -0.858 120.352 121.223 -0.021 0.000 3.347 428 L HA 0.324 4.664 4.340 0.000 0.000 0.306 428 L C 0.921 177.765 176.870 -0.045 0.000 1.301 428 L CA -0.277 54.546 54.840 -0.029 0.000 0.985 428 L CB 0.581 42.626 42.059 -0.024 0.000 1.400 428 L HN 0.075 nan 8.230 nan 0.000 0.601 429 G N 0.020 108.788 108.800 -0.053 0.000 2.176 429 G HA2 -0.331 3.629 3.960 0.000 0.000 0.253 429 G HA3 -0.331 3.629 3.960 0.000 0.000 0.253 429 G C 0.232 175.069 174.900 -0.106 0.000 0.979 429 G CA 0.195 45.254 45.100 -0.068 0.000 0.641 429 G HN 0.403 nan 8.290 nan 0.000 0.530 430 Q N 0.934 120.648 119.800 -0.143 0.000 2.352 430 Q HA 0.602 4.942 4.340 0.000 0.000 0.260 430 Q C 0.222 176.005 176.000 -0.362 0.000 0.976 430 Q CA 0.513 56.155 55.803 -0.268 0.000 0.881 430 Q CB 0.363 28.902 28.738 -0.331 0.000 1.235 430 Q HN 0.573 nan 8.270 nan 0.000 0.419 431 Q N 2.679 122.237 119.800 -0.403 0.000 2.356 431 Q HA 0.413 4.753 4.340 0.000 0.000 0.270 431 Q C -1.377 174.382 176.000 -0.401 0.000 1.058 431 Q CA -0.728 54.882 55.803 -0.323 0.000 0.802 431 Q CB 1.709 30.364 28.738 -0.137 0.000 1.303 431 Q HN 0.583 nan 8.270 nan 0.000 0.444 432 Y N 0.903 121.216 120.300 0.022 0.000 2.409 432 Y HA 0.443 4.993 4.550 -0.000 0.000 0.339 432 Y C -0.203 175.719 175.900 0.036 0.000 1.033 432 Y CA -0.768 57.351 58.100 0.033 0.000 1.094 432 Y CB 1.640 40.124 38.460 0.040 0.000 1.210 432 Y HN 0.598 nan 8.280 nan 0.000 0.456 433 N N -0.480 118.357 118.700 0.227 0.000 2.321 433 N HA 0.550 5.290 4.740 0.000 0.000 0.290 433 N C -1.204 174.397 175.510 0.152 0.000 1.212 433 N CA -0.971 52.167 53.050 0.147 0.000 0.767 433 N CB 1.623 40.169 38.487 0.097 0.000 1.494 433 N HN 0.573 nan 8.380 nan 0.000 0.479 434 S N 0.067 115.835 115.700 0.114 0.000 2.632 434 S HA 0.355 4.825 4.470 0.000 0.000 0.267 434 S C -1.896 172.775 174.600 0.118 0.000 1.276 434 S CA -0.914 57.353 58.200 0.111 0.000 0.998 434 S CB 1.550 64.792 63.200 0.070 0.000 0.953 434 S HN 0.307 nan 8.310 nan 0.000 0.547 435 P HA -0.141 nan 4.420 nan 0.000 0.216 435 P C 1.651 179.013 177.300 0.102 0.000 1.150 435 P CA 1.218 64.402 63.100 0.140 0.000 0.837 435 P CB 0.019 31.818 31.700 0.165 0.000 0.786 436 Q N -0.183 119.662 119.800 0.075 0.000 2.084 436 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 436 Q C 2.194 178.222 176.000 0.047 0.000 0.978 436 Q CA 1.572 57.407 55.803 0.053 0.000 0.844 436 Q CB -0.267 28.492 28.738 0.034 0.000 0.898 436 Q HN 0.055 nan 8.270 nan 0.000 0.426 437 E N -0.098 120.133 120.200 0.051 0.000 2.051 437 E HA -0.170 4.180 4.350 0.000 0.000 0.192 437 E C 1.885 178.512 176.600 0.044 0.000 0.991 437 E CA 1.916 58.341 56.400 0.043 0.000 0.799 437 E CB -0.237 29.491 29.700 0.047 0.000 0.748 437 E HN 0.352 nan 8.360 nan 0.000 0.449 438 V N -1.132 118.820 119.914 0.063 0.000 2.488 438 V HA -0.055 4.065 4.120 0.000 0.000 0.246 438 V C 2.124 178.256 176.094 0.064 0.000 1.046 438 V CA 1.227 63.566 62.300 0.064 0.000 1.053 438 V CB -0.376 31.497 31.823 0.084 0.000 0.679 438 V HN 0.188 nan 8.190 nan 0.000 0.458 439 I N 1.794 122.413 120.570 0.082 0.000 2.429 439 I HA 0.157 4.327 4.170 0.000 0.000 0.247 439 I C 2.697 178.850 176.117 0.061 0.000 1.099 439 I CA 1.636 62.994 61.300 0.096 0.000 1.422 439 I CB -1.843 36.239 38.000 0.137 0.000 1.112 439 I HN 0.414 nan 8.210 nan 0.000 0.430 440 G N 1.262 110.089 108.800 0.044 0.000 2.404 440 G HA2 -0.142 3.818 3.960 0.000 0.000 0.213 440 G HA3 -0.142 3.818 3.960 0.000 0.000 0.213 440 G C 1.694 176.594 174.900 0.001 0.000 1.189 440 G CA 0.364 45.473 45.100 0.014 0.000 0.796 440 G HN 0.182 nan 8.290 nan 0.000 0.532 441 K N 0.306 120.710 120.400 0.007 0.000 2.166 441 K HA 0.175 4.495 4.320 0.000 0.000 0.201 441 K C 2.345 178.939 176.600 -0.009 0.000 1.052 441 K CA 0.367 56.652 56.287 -0.003 0.000 0.969 441 K CB -0.123 32.379 32.500 0.002 0.000 0.761 441 K HN 0.196 nan 8.250 nan 0.000 0.459 442 R N -0.133 120.365 120.500 -0.004 0.000 2.300 442 R HA 0.102 4.442 4.340 0.000 0.000 0.199 442 R C 0.626 176.900 176.300 -0.044 0.000 0.920 442 R CA 0.573 56.661 56.100 -0.021 0.000 1.046 442 R CB 0.300 30.594 30.300 -0.010 0.000 0.984 442 R HN 0.341 nan 8.270 nan 0.000 0.493 443 G N 1.394 110.180 108.800 -0.024 0.000 2.160 443 G HA2 -0.310 3.650 3.960 0.000 0.000 0.251 443 G HA3 -0.310 3.650 3.960 0.000 0.000 0.251 443 G C 0.151 175.028 174.900 -0.038 0.000 1.008 443 G CA 0.573 45.655 45.100 -0.030 0.000 0.724 443 G HN 0.357 nan 8.290 nan 0.000 0.514 444 S N -1.122 114.578 115.700 0.001 0.000 2.617 444 S HA 0.472 4.942 4.470 0.000 0.000 0.259 444 S C 1.246 175.951 174.600 0.175 0.000 1.301 444 S CA 0.418 58.658 58.200 0.068 0.000 0.984 444 S CB 0.651 63.904 63.200 0.089 0.000 0.954 444 S HN 0.230 nan 8.310 nan 0.000 0.572 445 D N 0.343 120.888 120.400 0.242 0.000 2.431 445 D HA 0.316 4.956 4.640 0.000 0.000 0.235 445 D C -0.010 176.398 176.300 0.178 0.000 0.980 445 D CA 0.780 54.951 54.000 0.286 0.000 0.912 445 D CB 0.259 41.229 40.800 0.284 0.000 1.056 445 D HN 0.403 nan 8.370 nan 0.000 0.494 446 I N 1.754 122.393 120.570 0.116 0.000 2.582 446 I HA 0.272 4.442 4.170 0.000 0.000 0.292 446 I C -0.451 175.720 176.117 0.090 0.000 1.066 446 I CA -1.024 60.313 61.300 0.061 0.000 1.053 446 I CB 2.850 40.847 38.000 -0.004 0.000 1.241 446 I HN -0.155 nan 8.210 nan 0.000 0.421 447 I N 4.129 124.754 120.570 0.092 0.000 2.385 447 I HA 0.560 4.730 4.170 0.000 0.000 0.294 447 I C -0.769 175.377 176.117 0.049 0.000 0.988 447 I CA -0.431 60.921 61.300 0.087 0.000 1.265 447 I CB 1.280 39.347 38.000 0.112 0.000 1.388 447 I HN 0.385 nan 8.210 nan 0.000 0.480 448 I N 6.615 127.212 120.570 0.045 0.000 2.312 448 I HA 0.394 4.565 4.170 0.000 0.000 0.290 448 I C -0.636 175.462 176.117 -0.033 0.000 1.008 448 I CA -0.733 60.577 61.300 0.018 0.000 1.226 448 I CB 1.655 39.689 38.000 0.057 0.000 1.371 448 I HN 0.388 nan 8.210 nan 0.000 0.468 449 V N 5.866 125.712 119.914 -0.113 0.000 2.483 449 V HA 0.514 4.635 4.120 0.000 0.000 0.297 449 V C 0.593 176.574 176.094 -0.188 0.000 1.027 449 V CA -0.346 61.816 62.300 -0.230 0.000 0.855 449 V CB 1.301 32.798 31.823 -0.543 0.000 0.995 449 V HN 0.936 nan 8.190 nan 0.000 0.424 450 G N 3.343 112.065 108.800 -0.130 0.000 2.606 450 G HA2 0.092 4.052 3.960 0.000 0.000 0.213 450 G HA3 0.092 4.052 3.960 0.000 0.000 0.213 450 G C 1.092 175.932 174.900 -0.100 0.000 2.020 450 G CA -0.142 44.907 45.100 -0.086 0.000 0.814 450 G HN 0.552 nan 8.290 nan 0.000 0.685 451 R N 0.368 120.833 120.500 -0.059 0.000 2.159 451 R HA -0.051 4.289 4.340 0.000 0.000 0.237 451 R C 2.621 178.864 176.300 -0.094 0.000 1.131 451 R CA 1.034 57.102 56.100 -0.054 0.000 0.982 451 R CB -0.466 29.830 30.300 -0.007 0.000 0.868 451 R HN 0.402 nan 8.270 nan 0.000 0.453 452 G N 0.482 109.175 108.800 -0.178 0.000 2.462 452 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 452 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 452 G C 1.315 176.198 174.900 -0.028 0.000 1.121 452 G CA 0.744 45.756 45.100 -0.147 0.000 0.758 452 G HN 0.223 nan 8.290 nan 0.000 0.559 453 I N 0.397 120.895 120.570 -0.119 0.000 2.900 453 I HA 0.145 4.315 4.170 0.000 0.000 0.251 453 I C 2.494 178.591 176.117 -0.032 0.000 1.102 453 I CA 0.244 61.518 61.300 -0.043 0.000 1.457 453 I CB -0.078 37.867 38.000 -0.092 0.000 1.285 453 I HN 0.192 nan 8.210 nan 0.000 0.459 454 I N -1.725 118.813 120.570 -0.054 0.000 2.756 454 I HA -0.066 4.104 4.170 0.000 0.000 0.262 454 I C 1.510 177.613 176.117 -0.023 0.000 1.225 454 I CA 1.290 62.567 61.300 -0.038 0.000 1.472 454 I CB -0.222 37.752 38.000 -0.042 0.000 1.094 454 I HN 0.000 nan 8.210 nan 0.000 0.454 455 S N 1.038 116.726 115.700 -0.021 0.000 2.540 455 S HA 0.507 4.978 4.470 0.000 0.000 0.218 455 S C 0.985 175.582 174.600 -0.004 0.000 0.977 455 S CA -0.034 58.160 58.200 -0.011 0.000 0.918 455 S CB 0.120 63.314 63.200 -0.010 0.000 0.806 455 S HN 0.567 nan 8.310 nan 0.000 0.496 456 A N 1.234 124.054 122.820 0.000 0.000 2.351 456 A HA 0.744 5.064 4.320 0.000 0.000 0.257 456 A C 1.521 179.108 177.584 0.005 0.000 1.087 456 A CA 0.135 52.178 52.037 0.011 0.000 0.798 456 A CB 0.053 19.071 19.000 0.031 0.000 1.033 456 A HN 0.338 nan 8.150 nan 0.000 0.488 457 A N 0.544 123.367 122.820 0.005 0.000 1.933 457 A HA -0.018 4.302 4.320 0.000 0.000 0.218 457 A C 0.879 178.464 177.584 0.001 0.000 1.175 457 A CA 2.004 54.042 52.037 0.001 0.000 0.628 457 A CB -0.143 18.857 19.000 0.000 0.000 0.814 457 A HN 0.771 nan 8.150 nan 0.000 0.444 458 D N -1.761 118.641 120.400 0.003 0.000 2.440 458 D HA 0.370 5.010 4.640 0.000 0.000 0.252 458 D C 0.862 177.166 176.300 0.007 0.000 1.180 458 D CA -0.451 53.551 54.000 0.002 0.000 0.894 458 D CB 0.645 41.445 40.800 0.000 0.000 1.111 458 D HN 0.199 nan 8.370 nan 0.000 0.544 459 R N 1.796 122.297 120.500 0.002 0.000 2.075 459 R HA -0.093 4.247 4.340 0.000 0.000 0.232 459 R C 1.832 178.134 176.300 0.004 0.000 1.126 459 R CA 0.776 56.877 56.100 0.002 0.000 0.963 459 R CB 0.019 30.311 30.300 -0.013 0.000 0.858 459 R HN 0.323 nan 8.270 nan 0.000 0.435 460 L N 1.832 123.051 121.223 -0.005 0.000 2.056 460 L HA -0.171 4.169 4.340 0.000 0.000 0.207 460 L C 2.314 179.186 176.870 0.003 0.000 1.078 460 L CA 1.964 56.798 54.840 -0.009 0.000 0.749 460 L CB -0.598 41.451 42.059 -0.016 0.000 0.901 460 L HN 0.235 nan 8.230 nan 0.000 0.433 461 E N -0.295 119.907 120.200 0.004 0.000 2.077 461 E HA -0.223 4.127 4.350 0.000 0.000 0.193 461 E C 1.964 178.574 176.600 0.016 0.000 0.989 461 E CA 1.375 57.778 56.400 0.004 0.000 0.800 461 E CB -0.428 29.271 29.700 -0.002 0.000 0.746 461 E HN 0.495 nan 8.360 nan 0.000 0.452 462 A N 1.521 124.365 122.820 0.041 0.000 1.898 462 A HA 0.030 4.350 4.320 0.000 0.000 0.216 462 A C 2.527 180.227 177.584 0.193 0.000 1.181 462 A CA 1.746 53.844 52.037 0.102 0.000 0.620 462 A CB -0.893 18.191 19.000 0.141 0.000 0.819 462 A HN 0.463 nan 8.150 nan 0.000 0.442 463 A N -0.445 122.450 122.820 0.125 0.000 1.908 463 A HA -0.172 4.148 4.320 0.000 0.000 0.218 463 A C 1.971 179.619 177.584 0.107 0.000 1.181 463 A CA 1.744 53.850 52.037 0.115 0.000 0.627 463 A CB -0.424 18.587 19.000 0.019 0.000 0.818 463 A HN 0.461 nan 8.150 nan 0.000 0.445 464 E N -0.647 119.584 120.200 0.052 0.000 2.106 464 E HA -0.132 4.218 4.350 0.000 0.000 0.192 464 E C 2.105 178.720 176.600 0.025 0.000 0.984 464 E CA 0.942 57.358 56.400 0.028 0.000 0.806 464 E CB -0.336 29.367 29.700 0.005 0.000 0.750 464 E HN 0.536 nan 8.360 nan 0.000 0.458 465 M N -0.347 119.248 119.600 -0.008 0.000 2.086 465 M HA -0.162 4.318 4.480 0.000 0.000 0.261 465 M C 2.171 178.397 176.300 -0.122 0.000 1.067 465 M CA 1.364 56.605 55.300 -0.099 0.000 1.116 465 M CB -1.155 31.319 32.600 -0.210 0.000 1.348 465 M HN 0.132 nan 8.290 nan 0.000 0.407 466 Y N 0.001 120.312 120.300 0.019 0.000 2.200 466 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 466 Y C 2.752 178.690 175.900 0.064 0.000 1.137 466 Y CA 1.678 59.797 58.100 0.032 0.000 1.163 466 Y CB -0.627 37.841 38.460 0.013 0.000 0.988 466 Y HN 0.223 nan 8.280 nan 0.000 0.518 467 R N 0.847 121.465 120.500 0.195 0.000 2.083 467 R HA -0.197 4.143 4.340 0.000 0.000 0.237 467 R C 2.013 178.431 176.300 0.198 0.000 1.137 467 R CA 1.961 58.158 56.100 0.162 0.000 0.951 467 R CB -0.150 30.198 30.300 0.080 0.000 0.851 467 R HN 0.255 nan 8.270 nan 0.000 0.434 468 K N -0.200 120.284 120.400 0.139 0.000 2.097 468 K HA -0.080 4.240 4.320 0.000 0.000 0.206 468 K C 2.104 178.815 176.600 0.186 0.000 1.049 468 K CA 1.294 57.677 56.287 0.160 0.000 0.933 468 K CB -0.113 32.438 32.500 0.085 0.000 0.717 468 K HN 0.245 nan 8.250 nan 0.000 0.442 469 A N 1.541 124.436 122.820 0.124 0.000 1.877 469 A HA -0.117 4.203 4.320 0.000 0.000 0.216 469 A C 2.384 180.067 177.584 0.165 0.000 1.186 469 A CA 1.891 53.990 52.037 0.103 0.000 0.620 469 A CB -0.740 18.278 19.000 0.030 0.000 0.822 469 A HN 0.326 nan 8.150 nan 0.000 0.443 470 A N -1.653 121.299 122.820 0.220 0.000 1.930 470 A HA -0.143 4.177 4.320 0.000 0.000 0.217 470 A C 2.125 179.899 177.584 0.317 0.000 1.175 470 A CA 1.242 53.428 52.037 0.249 0.000 0.627 470 A CB -0.828 18.324 19.000 0.254 0.000 0.815 470 A HN 0.833 nan 8.150 nan 0.000 0.443 471 W N 0.812 122.225 121.300 0.189 0.000 2.379 471 W HA -0.182 4.478 4.660 0.000 0.000 0.307 471 W C 1.961 178.638 176.519 0.263 0.000 1.200 471 W CA 2.180 59.684 57.345 0.264 0.000 1.297 471 W CB -0.109 29.471 29.460 0.200 0.000 1.140 471 W HN 0.500 nan 8.180 nan 0.000 0.507 472 E N 0.799 121.134 120.200 0.224 0.000 2.106 472 E HA -0.141 4.209 4.350 0.000 0.000 0.192 472 E C 2.161 178.752 176.600 -0.015 0.000 0.984 472 E CA 2.135 58.580 56.400 0.074 0.000 0.806 472 E CB -0.681 29.082 29.700 0.105 0.000 0.750 472 E HN 0.119 nan 8.360 nan 0.000 0.458 473 A N -0.112 122.735 122.820 0.045 0.000 1.933 473 A HA -0.188 4.132 4.320 0.000 0.000 0.218 473 A C 2.231 179.803 177.584 -0.019 0.000 1.175 473 A CA 1.662 53.713 52.037 0.024 0.000 0.628 473 A CB -1.060 17.984 19.000 0.073 0.000 0.814 473 A HN 0.597 nan 8.150 nan 0.000 0.444 474 Y N 0.388 120.592 120.300 -0.160 0.000 2.163 474 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 474 Y C 1.787 177.462 175.900 -0.374 0.000 1.136 474 Y CA 1.630 59.563 58.100 -0.279 0.000 1.147 474 Y CB -0.461 37.783 38.460 -0.360 0.000 0.987 474 Y HN 0.163 nan 8.280 nan 0.000 0.509 475 L N 0.638 121.388 121.223 -0.788 0.000 2.187 475 L HA -0.207 4.133 4.340 0.000 0.000 0.213 475 L C 2.694 179.276 176.870 -0.481 0.000 1.100 475 L CA 1.640 55.995 54.840 -0.808 0.000 0.765 475 L CB -0.827 40.948 42.059 -0.473 0.000 0.904 475 L HN 0.500 nan 8.230 nan 0.000 0.437 476 S N -0.626 114.884 115.700 -0.316 0.000 2.481 476 S HA -0.135 4.335 4.470 0.000 0.000 0.231 476 S C 1.967 176.452 174.600 -0.191 0.000 0.996 476 S CA 0.449 58.534 58.200 -0.192 0.000 0.942 476 S CB -0.198 62.933 63.200 -0.114 0.000 0.768 476 S HN 0.398 nan 8.310 nan 0.000 0.520 477 R N 0.198 120.547 120.500 -0.252 0.000 2.240 477 R HA 0.349 4.689 4.340 0.000 0.000 0.203 477 R C 1.726 177.894 176.300 -0.221 0.000 1.011 477 R CA 0.543 56.521 56.100 -0.202 0.000 1.007 477 R CB -0.196 29.999 30.300 -0.175 0.000 0.911 477 R HN 0.441 nan 8.270 nan 0.000 0.468 478 L N -1.127 119.911 121.223 -0.307 0.000 2.307 478 L HA 0.235 4.575 4.340 0.000 0.000 0.211 478 L C 1.081 177.845 176.870 -0.176 0.000 1.099 478 L CA 0.259 54.939 54.840 -0.267 0.000 0.816 478 L CB 0.195 42.031 42.059 -0.372 0.000 0.952 478 L HN 0.192 nan 8.230 nan 0.000 0.455 479 G N 0.000 108.703 108.800 -0.162 0.000 5.446 479 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 479 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 479 G CA 0.000 nan 45.100 nan 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925