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 1x76_1_B DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNA 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.800 176.870 -0.117 0.000 1.165 263 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 263 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 264 S N 3.872 119.482 115.700 -0.149 0.000 2.600 264 S HA 0.584 5.051 4.470 -0.006 0.000 0.265 264 S C -1.952 172.458 174.600 -0.318 0.000 1.325 264 S CA -0.573 57.498 58.200 -0.216 0.000 1.002 264 S CB 0.821 63.882 63.200 -0.232 0.000 0.921 264 S HN 0.575 nan 8.310 nan 0.000 0.554 265 P HA -0.130 nan 4.420 nan 0.000 0.215 265 P C 1.475 178.331 177.300 -0.739 0.000 1.157 265 P CA 1.433 64.214 63.100 -0.532 0.000 0.868 265 P CB 0.004 31.332 31.700 -0.620 0.000 0.788 266 E N -0.270 119.229 120.200 -1.169 0.000 2.118 266 E HA -0.257 4.089 4.350 -0.006 0.000 0.195 266 E C 1.992 178.351 176.600 -0.403 0.000 0.992 266 E CA 1.185 56.985 56.400 -1.000 0.000 0.804 266 E CB -0.227 28.986 29.700 -0.812 0.000 0.741 266 E HN 0.307 nan 8.360 nan 0.000 0.458 267 Q N -0.192 119.421 119.800 -0.312 0.000 2.172 267 Q HA -0.123 4.213 4.340 -0.006 0.000 0.200 267 Q C 2.225 178.132 176.000 -0.155 0.000 0.964 267 Q CA 0.696 56.392 55.803 -0.178 0.000 0.855 267 Q CB -0.012 28.640 28.738 -0.144 0.000 0.918 267 Q HN 0.262 nan 8.270 nan 0.000 0.444 268 L N 0.209 121.318 121.223 -0.189 0.000 2.027 268 L HA -0.129 4.208 4.340 -0.006 0.000 0.206 268 L C 2.061 178.859 176.870 -0.122 0.000 1.074 268 L CA 1.490 56.241 54.840 -0.148 0.000 0.745 268 L CB -0.622 41.342 42.059 -0.158 0.000 0.898 268 L HN -0.027 nan 8.230 nan 0.000 0.433 269 V N -0.599 119.236 119.914 -0.132 0.000 2.295 269 V HA -0.281 3.835 4.120 -0.006 0.000 0.246 269 V C 2.586 178.654 176.094 -0.043 0.000 1.049 269 V CA 1.555 63.816 62.300 -0.065 0.000 1.024 269 V CB -0.638 31.193 31.823 0.013 0.000 0.648 269 V HN 0.349 nan 8.190 nan 0.000 0.447 270 L N -0.002 121.193 121.223 -0.046 0.000 2.079 270 L HA -0.165 4.172 4.340 -0.006 0.000 0.210 270 L C 2.596 179.455 176.870 -0.019 0.000 1.081 270 L CA 2.268 57.099 54.840 -0.015 0.000 0.752 270 L CB -1.500 40.547 42.059 -0.020 0.000 0.896 270 L HN 0.355 nan 8.230 nan 0.000 0.433 271 T N -0.611 113.917 114.554 -0.044 0.000 2.746 271 T HA -0.149 4.197 4.350 -0.006 0.000 0.267 271 T C 2.009 176.690 174.700 -0.032 0.000 1.039 271 T CA 1.133 63.208 62.100 -0.042 0.000 1.142 271 T CB -0.204 68.624 68.868 -0.067 0.000 0.866 271 T HN 0.208 nan 8.240 nan 0.000 0.444 272 L N 0.357 121.556 121.223 -0.039 0.000 2.093 272 L HA 0.040 4.376 4.340 -0.006 0.000 0.208 272 L C 2.480 179.368 176.870 0.030 0.000 1.085 272 L CA 0.794 55.628 54.840 -0.010 0.000 0.755 272 L CB -0.544 41.492 42.059 -0.039 0.000 0.904 272 L HN 0.246 nan 8.230 nan 0.000 0.435 273 L N 0.272 121.499 121.223 0.005 0.000 1.989 273 L HA -0.282 4.055 4.340 -0.006 0.000 0.211 273 L C 2.680 179.598 176.870 0.079 0.000 1.071 273 L CA 1.915 56.779 54.840 0.040 0.000 0.749 273 L CB -0.214 41.878 42.059 0.055 0.000 0.890 273 L HN 0.389 nan 8.230 nan 0.000 0.431 274 E N -0.181 120.053 120.200 0.056 0.000 2.150 274 E HA -0.226 4.120 4.350 -0.006 0.000 0.193 274 E C 1.848 178.491 176.600 0.072 0.000 0.985 274 E CA 1.037 57.470 56.400 0.055 0.000 0.814 274 E CB -0.069 29.649 29.700 0.031 0.000 0.752 274 E HN 0.571 nan 8.360 nan 0.000 0.466 275 A N 1.050 123.921 122.820 0.085 0.000 2.209 275 A HA -0.044 4.273 4.320 -0.006 0.000 0.212 275 A C 0.745 178.491 177.584 0.270 0.000 1.158 275 A CA 0.159 52.280 52.037 0.141 0.000 0.742 275 A CB -0.143 18.903 19.000 0.077 0.000 0.790 275 A HN 0.149 nan 8.150 nan 0.000 0.472 276 E N 1.761 122.080 120.200 0.199 0.000 2.585 276 E HA 0.066 4.412 4.350 -0.006 0.000 0.252 276 E C -2.136 174.527 176.600 0.105 0.000 0.981 276 E CA -1.358 55.133 56.400 0.153 0.000 0.943 276 E CB 0.337 30.125 29.700 0.147 0.000 0.923 276 E HN 0.387 nan 8.360 nan 0.000 0.486 277 P HA 0.160 nan 4.420 nan 0.000 0.271 277 P C -2.368 174.912 177.300 -0.034 0.000 1.218 277 P CA -1.091 62.011 63.100 0.003 0.000 0.780 277 P CB -0.048 31.654 31.700 0.004 0.000 0.901 278 P HA 0.133 nan 4.420 nan 0.000 0.274 278 P C -0.257 177.038 177.300 -0.009 0.000 1.231 278 P CA -0.094 62.942 63.100 -0.106 0.000 0.790 278 P CB 0.474 32.079 31.700 -0.158 0.000 0.951 279 H N -0.019 119.015 119.070 -0.061 0.000 2.975 279 H HA 0.122 4.674 4.556 -0.007 0.000 0.303 279 H C 0.087 175.415 175.328 -0.000 0.000 1.023 279 H CA -0.830 55.205 56.048 -0.022 0.000 1.473 279 H CB 0.531 30.288 29.762 -0.009 0.000 1.498 279 H HN 0.126 nan 8.280 nan 0.000 0.549 280 V N 6.777 126.770 119.914 0.131 0.000 2.479 280 V HA -0.030 4.086 4.120 -0.006 0.000 0.281 280 V C 0.553 176.710 176.094 0.104 0.000 1.031 280 V CA -0.021 62.367 62.300 0.147 0.000 1.038 280 V CB 0.265 32.195 31.823 0.178 0.000 0.981 280 V HN 0.522 nan 8.190 nan 0.000 0.478 281 L N 6.468 127.752 121.223 0.101 0.000 2.290 281 L HA 0.566 4.903 4.340 -0.006 0.000 0.284 281 L C -0.369 176.543 176.870 0.070 0.000 1.078 281 L CA -0.164 54.722 54.840 0.077 0.000 0.815 281 L CB 1.135 43.235 42.059 0.069 0.000 1.162 281 L HN 0.530 nan 8.230 nan 0.000 0.435 282 I N 1.961 122.569 120.570 0.062 0.000 2.656 282 I HA 0.339 4.506 4.170 -0.006 0.000 0.292 282 I C -0.412 175.739 176.117 0.055 0.000 1.144 282 I CA 0.148 61.484 61.300 0.060 0.000 1.038 282 I CB 2.328 40.368 38.000 0.067 0.000 1.244 282 I HN 0.406 nan 8.210 nan 0.000 0.420 283 S N 6.101 121.829 115.700 0.046 0.000 2.541 283 S HA 0.509 4.975 4.470 -0.006 0.000 0.283 283 S C -0.180 174.441 174.600 0.034 0.000 1.196 283 S CA -0.650 57.571 58.200 0.034 0.000 1.062 283 S CB 1.055 64.266 63.200 0.018 0.000 1.009 283 S HN 0.593 nan 8.310 nan 0.000 0.502 284 R N 3.346 123.859 120.500 0.022 0.000 2.537 284 R HA 0.139 4.476 4.340 -0.006 0.000 0.280 284 R C -2.223 174.003 176.300 -0.123 0.000 1.058 284 R CA -1.227 54.861 56.100 -0.020 0.000 1.057 284 R CB 0.069 30.345 30.300 -0.039 0.000 0.973 284 R HN 0.368 nan 8.270 nan 0.000 0.438 285 P HA -0.031 nan 4.420 nan 0.000 0.267 285 P C 0.066 177.235 177.300 -0.217 0.000 1.200 285 P CA -0.015 62.969 63.100 -0.193 0.000 0.772 285 P CB 0.889 32.460 31.700 -0.214 0.000 0.855 286 S N 1.555 117.177 115.700 -0.130 0.000 2.377 286 S HA -0.123 4.343 4.470 -0.006 0.000 0.224 286 S C 1.268 175.789 174.600 -0.131 0.000 1.042 286 S CA 1.475 59.611 58.200 -0.106 0.000 1.086 286 S CB -0.766 62.394 63.200 -0.066 0.000 0.995 286 S HN 0.843 nan 8.310 nan 0.000 0.428 287 A N 2.361 125.107 122.820 -0.123 0.000 2.313 287 A HA 0.512 4.829 4.320 -0.006 0.000 0.261 287 A C -2.396 175.080 177.584 -0.180 0.000 1.090 287 A CA -1.350 50.619 52.037 -0.113 0.000 0.807 287 A CB -0.617 18.341 19.000 -0.070 0.000 1.055 287 A HN 0.179 nan 8.150 nan 0.000 0.492 288 P HA 0.143 nan 4.420 nan 0.000 0.267 288 P C -0.567 176.673 177.300 -0.100 0.000 1.200 288 P CA 0.212 63.237 63.100 -0.124 0.000 0.772 288 P CB 0.095 31.780 31.700 -0.023 0.000 0.855 289 F N 0.795 120.746 119.950 0.002 0.000 2.602 289 F HA 0.116 4.639 4.527 -0.007 0.000 0.367 289 F C 1.653 177.449 175.800 -0.006 0.000 1.126 289 F CA 0.743 58.742 58.000 -0.003 0.000 1.321 289 F CB -0.255 38.743 39.000 -0.003 0.000 1.094 289 F HN 0.240 nan 8.300 nan 0.000 0.594 290 T N -1.358 113.328 114.554 0.219 0.000 2.940 290 T HA 0.295 4.641 4.350 -0.006 0.000 0.288 290 T C 0.882 175.639 174.700 0.096 0.000 1.045 290 T CA -0.747 61.420 62.100 0.112 0.000 1.018 290 T CB 1.586 70.496 68.868 0.069 0.000 1.151 290 T HN 0.700 nan 8.240 nan 0.000 0.529 291 E N 0.337 120.564 120.200 0.045 0.000 2.085 291 E HA -0.184 4.163 4.350 -0.006 0.000 0.194 291 E C 2.192 178.805 176.600 0.021 0.000 0.994 291 E CA 1.498 57.907 56.400 0.016 0.000 0.801 291 E CB -0.522 29.179 29.700 0.002 0.000 0.743 291 E HN 0.760 nan 8.360 nan 0.000 0.453 292 A N 0.594 123.433 122.820 0.032 0.000 1.929 292 A HA -0.142 4.175 4.320 -0.006 0.000 0.216 292 A C 2.305 179.922 177.584 0.055 0.000 1.176 292 A CA 1.734 53.790 52.037 0.032 0.000 0.628 292 A CB -0.606 18.410 19.000 0.027 0.000 0.816 292 A HN 0.431 nan 8.150 nan 0.000 0.444 293 S N -0.849 114.908 115.700 0.094 0.000 2.453 293 S HA -0.102 4.364 4.470 -0.006 0.000 0.231 293 S C 1.996 176.725 174.600 0.213 0.000 1.005 293 S CA 1.373 59.658 58.200 0.142 0.000 0.949 293 S CB -0.464 62.825 63.200 0.149 0.000 0.774 293 S HN 0.556 nan 8.310 nan 0.000 0.510 294 M N 0.326 120.021 119.600 0.158 0.000 2.156 294 M HA 0.089 4.566 4.480 -0.006 0.000 0.264 294 M C 1.842 178.085 176.300 -0.095 0.000 1.067 294 M CA 1.322 56.575 55.300 -0.077 0.000 1.131 294 M CB -0.150 32.266 32.600 -0.307 0.000 1.368 294 M HN 0.234 nan 8.290 nan 0.000 0.416 295 M N -0.391 119.189 119.600 -0.033 0.000 2.296 295 M HA -0.128 4.348 4.480 -0.006 0.000 0.265 295 M C 2.117 178.419 176.300 0.002 0.000 1.064 295 M CA 1.340 56.632 55.300 -0.014 0.000 1.109 295 M CB -1.109 31.494 32.600 0.006 0.000 1.396 295 M HN 0.425 nan 8.290 nan 0.000 0.430 296 M N 0.207 119.821 119.600 0.024 0.000 2.099 296 M HA -0.057 4.419 4.480 -0.006 0.000 0.262 296 M C 2.188 178.509 176.300 0.035 0.000 1.067 296 M CA 1.741 57.062 55.300 0.035 0.000 1.124 296 M CB -0.449 32.182 32.600 0.050 0.000 1.353 296 M HN 0.100 nan 8.290 nan 0.000 0.410 297 S N 0.295 116.022 115.700 0.045 0.000 2.368 297 S HA -0.058 4.408 4.470 -0.006 0.000 0.225 297 S C 1.880 176.467 174.600 -0.021 0.000 1.030 297 S CA 1.354 59.579 58.200 0.041 0.000 0.999 297 S CB -0.538 62.728 63.200 0.110 0.000 0.844 297 S HN 0.507 nan 8.310 nan 0.000 0.459 298 L N 1.310 122.486 121.223 -0.078 0.000 2.056 298 L HA -0.101 4.236 4.340 -0.006 0.000 0.207 298 L C 2.965 179.847 176.870 0.019 0.000 1.078 298 L CA 1.632 56.421 54.840 -0.085 0.000 0.749 298 L CB -1.280 40.707 42.059 -0.121 0.000 0.901 298 L HN 0.488 nan 8.230 nan 0.000 0.433 299 T N -3.210 111.360 114.554 0.027 0.000 2.904 299 T HA -0.149 4.197 4.350 -0.006 0.000 0.267 299 T C 1.845 176.568 174.700 0.037 0.000 1.059 299 T CA 0.721 62.847 62.100 0.043 0.000 1.137 299 T CB -0.119 68.765 68.868 0.027 0.000 0.879 299 T HN 0.208 nan 8.240 nan 0.000 0.467 300 K N 0.272 120.692 120.400 0.034 0.000 2.097 300 K HA 0.093 4.409 4.320 -0.006 0.000 0.205 300 K C 2.167 178.793 176.600 0.043 0.000 1.050 300 K CA 1.038 57.346 56.287 0.035 0.000 0.938 300 K CB -0.343 32.180 32.500 0.038 0.000 0.718 300 K HN 0.215 nan 8.250 nan 0.000 0.442 301 L N 1.060 122.315 121.223 0.053 0.000 2.027 301 L HA -0.091 4.246 4.340 -0.006 0.000 0.206 301 L C 2.185 179.107 176.870 0.087 0.000 1.074 301 L CA 1.794 56.678 54.840 0.074 0.000 0.745 301 L CB -0.710 41.402 42.059 0.090 0.000 0.898 301 L HN 0.096 nan 8.230 nan 0.000 0.433 302 A N -0.957 121.922 122.820 0.100 0.000 1.908 302 A HA -0.296 4.021 4.320 -0.006 0.000 0.218 302 A C 2.218 179.835 177.584 0.055 0.000 1.181 302 A CA 2.065 54.176 52.037 0.123 0.000 0.627 302 A CB -1.041 18.063 19.000 0.174 0.000 0.818 302 A HN 0.642 nan 8.150 nan 0.000 0.445 303 D N -0.590 119.820 120.400 0.017 0.000 2.097 303 D HA -0.155 4.481 4.640 -0.006 0.000 0.195 303 D C 1.892 178.171 176.300 -0.035 0.000 0.989 303 D CA 1.446 55.429 54.000 -0.028 0.000 0.827 303 D CB -0.071 40.716 40.800 -0.022 0.000 0.966 303 D HN 0.461 nan 8.370 nan 0.000 0.456 304 K N 0.347 120.737 120.400 -0.018 0.000 2.097 304 K HA -0.117 4.199 4.320 -0.006 0.000 0.206 304 K C 2.193 178.748 176.600 -0.075 0.000 1.049 304 K CA 0.885 57.135 56.287 -0.061 0.000 0.933 304 K CB 0.014 32.516 32.500 0.003 0.000 0.717 304 K HN 0.250 nan 8.250 nan 0.000 0.442 305 E N 0.774 121.003 120.200 0.049 0.000 2.150 305 E HA -0.120 4.227 4.350 -0.006 0.000 0.193 305 E C 2.032 178.681 176.600 0.082 0.000 0.985 305 E CA 0.600 57.073 56.400 0.121 0.000 0.814 305 E CB 0.002 29.779 29.700 0.128 0.000 0.752 305 E HN 0.237 nan 8.360 nan 0.000 0.466 306 L N 0.535 121.779 121.223 0.035 0.000 2.083 306 L HA -0.189 4.147 4.340 -0.006 0.000 0.209 306 L C 2.428 179.301 176.870 0.005 0.000 1.083 306 L CA 0.728 55.582 54.840 0.022 0.000 0.752 306 L CB -0.349 41.672 42.059 -0.063 0.000 0.899 306 L HN 0.059 nan 8.230 nan 0.000 0.433 307 V N -0.919 118.951 119.914 -0.073 0.000 2.343 307 V HA -0.302 3.814 4.120 -0.006 0.000 0.247 307 V C 2.475 178.542 176.094 -0.044 0.000 1.051 307 V CA 1.665 63.902 62.300 -0.104 0.000 1.036 307 V CB -0.806 30.887 31.823 -0.216 0.000 0.654 307 V HN 0.464 nan 8.190 nan 0.000 0.451 308 H N -1.108 118.006 119.070 0.074 0.000 2.423 308 H HA -0.038 4.515 4.556 -0.006 0.000 0.297 308 H C 2.153 177.566 175.328 0.142 0.000 1.075 308 H CA 1.680 57.785 56.048 0.095 0.000 1.342 308 H CB -0.257 29.553 29.762 0.081 0.000 1.395 308 H HN 0.381 nan 8.280 nan 0.000 0.530 309 M N 0.289 120.032 119.600 0.239 0.000 2.117 309 M HA -0.145 4.332 4.480 -0.006 0.000 0.262 309 M C 1.610 178.099 176.300 0.314 0.000 1.065 309 M CA 1.273 56.738 55.300 0.276 0.000 1.114 309 M CB 0.095 32.814 32.600 0.200 0.000 1.361 309 M HN 0.048 nan 8.290 nan 0.000 0.408 310 I N -0.046 120.635 120.570 0.185 0.000 2.179 310 I HA -0.232 3.935 4.170 -0.006 0.000 0.242 310 I C 2.408 178.587 176.117 0.105 0.000 1.088 310 I CA 1.335 62.711 61.300 0.125 0.000 1.357 310 I CB -1.813 36.243 38.000 0.093 0.000 1.051 310 I HN 0.295 nan 8.210 nan 0.000 0.409 311 S N 0.072 115.857 115.700 0.142 0.000 2.356 311 S HA -0.236 4.231 4.470 -0.006 0.000 0.223 311 S C 1.695 176.362 174.600 0.112 0.000 1.032 311 S CA 1.443 59.718 58.200 0.124 0.000 1.005 311 S CB -0.590 62.707 63.200 0.162 0.000 0.867 311 S HN 0.643 nan 8.310 nan 0.000 0.449 312 W N 2.767 124.062 121.300 -0.009 0.000 2.335 312 W HA -0.216 4.441 4.660 -0.005 0.000 0.311 312 W C 2.376 178.812 176.519 -0.139 0.000 1.213 312 W CA 1.461 58.775 57.345 -0.052 0.000 1.274 312 W CB -0.818 28.619 29.460 -0.038 0.000 1.148 312 W HN 0.235 nan 8.180 nan 0.000 0.498 313 A N 0.892 123.428 122.820 -0.473 0.000 1.908 313 A HA -0.246 4.071 4.320 -0.006 0.000 0.218 313 A C 1.962 179.059 177.584 -0.812 0.000 1.181 313 A CA 2.135 53.536 52.037 -1.061 0.000 0.627 313 A CB -0.850 17.566 19.000 -0.974 0.000 0.818 313 A HN 0.439 nan 8.150 nan 0.000 0.445 314 K N -0.296 119.926 120.400 -0.296 0.000 2.442 314 K HA -0.086 4.230 4.320 -0.006 0.000 0.198 314 K C 1.363 177.918 176.600 -0.075 0.000 1.044 314 K CA 1.220 57.503 56.287 -0.007 0.000 0.948 314 K CB -0.082 32.451 32.500 0.056 0.000 0.762 314 K HN 0.452 nan 8.250 nan 0.000 0.472 315 K N 0.504 120.779 120.400 -0.209 0.000 2.393 315 K HA 0.161 4.478 4.320 -0.006 0.000 0.193 315 K C 0.322 176.776 176.600 -0.243 0.000 1.026 315 K CA 0.013 56.194 56.287 -0.177 0.000 1.064 315 K CB 0.379 32.794 32.500 -0.141 0.000 0.833 315 K HN 0.067 nan 8.250 nan 0.000 0.521 316 I N 3.601 123.943 120.570 -0.380 0.000 2.452 316 I HA 0.057 4.223 4.170 -0.006 0.000 0.287 316 I C -2.262 173.771 176.117 -0.140 0.000 1.079 316 I CA -2.261 58.832 61.300 -0.345 0.000 1.387 316 I CB 0.379 38.066 38.000 -0.521 0.000 1.404 316 I HN -0.262 nan 8.210 nan 0.000 0.522 317 P HA -0.076 nan 4.420 nan 0.000 0.255 317 P C 0.853 178.134 177.300 -0.032 0.000 1.161 317 P CA 0.999 64.058 63.100 -0.067 0.000 0.768 317 P CB 0.301 31.951 31.700 -0.084 0.000 0.746 318 G N 2.818 111.615 108.800 -0.006 0.000 2.199 318 G HA2 -0.379 3.578 3.960 -0.006 0.000 0.254 318 G HA3 -0.379 3.578 3.960 -0.006 0.000 0.254 318 G C 0.801 175.713 174.900 0.021 0.000 0.982 318 G CA 0.155 45.257 45.100 0.004 0.000 0.632 318 G HN 0.489 nan 8.290 nan 0.000 0.529 319 F N 2.143 122.032 119.950 -0.102 0.000 2.102 319 F HA -0.034 4.490 4.527 -0.005 0.000 0.298 319 F C 2.731 178.487 175.800 -0.074 0.000 1.105 319 F CA 2.961 60.901 58.000 -0.101 0.000 1.239 319 F CB -0.319 38.589 39.000 -0.154 0.000 0.991 319 F HN 0.453 nan 8.300 nan 0.000 0.474 320 V N -2.104 117.816 119.914 0.009 0.000 2.913 320 V HA -0.170 3.947 4.120 -0.006 0.000 0.260 320 V C 1.569 177.587 176.094 -0.127 0.000 1.098 320 V CA 1.900 64.157 62.300 -0.072 0.000 1.121 320 V CB -1.080 30.748 31.823 0.009 0.000 0.714 320 V HN 0.413 nan 8.190 nan 0.000 0.487 321 E N 0.362 120.497 120.200 -0.109 0.000 2.481 321 E HA 0.246 4.592 4.350 -0.006 0.000 0.195 321 E C 0.615 177.139 176.600 -0.127 0.000 1.047 321 E CA -0.153 56.190 56.400 -0.095 0.000 0.867 321 E CB 0.070 29.738 29.700 -0.053 0.000 0.858 321 E HN 0.607 nan 8.360 nan 0.000 0.513 322 L N 1.236 122.335 121.223 -0.205 0.000 2.456 322 L HA 0.131 4.467 4.340 -0.006 0.000 0.257 322 L C 0.803 177.544 176.870 -0.215 0.000 1.162 322 L CA -0.686 54.025 54.840 -0.214 0.000 0.808 322 L CB 0.787 42.653 42.059 -0.323 0.000 1.136 322 L HN 0.035 nan 8.230 nan 0.000 0.466 323 S N 0.637 116.239 115.700 -0.164 0.000 2.579 323 S HA 0.042 4.509 4.470 -0.006 0.000 0.275 323 S C 0.835 175.308 174.600 -0.212 0.000 1.345 323 S CA -0.619 57.478 58.200 -0.171 0.000 1.031 323 S CB 0.877 64.012 63.200 -0.110 0.000 0.892 323 S HN 0.582 nan 8.310 nan 0.000 0.529 324 L N 1.281 122.330 121.223 -0.291 0.000 2.079 324 L HA -0.011 4.325 4.340 -0.006 0.000 0.210 324 L C 1.748 178.553 176.870 -0.109 0.000 1.081 324 L CA 1.891 56.571 54.840 -0.265 0.000 0.752 324 L CB -0.720 41.117 42.059 -0.371 0.000 0.896 324 L HN 0.757 nan 8.230 nan 0.000 0.433 325 F N -0.269 119.652 119.950 -0.048 0.000 2.293 325 F HA -0.111 4.412 4.527 -0.006 0.000 0.300 325 F C 2.273 178.056 175.800 -0.029 0.000 1.086 325 F CA 0.744 58.729 58.000 -0.026 0.000 1.375 325 F CB -0.965 38.025 39.000 -0.017 0.000 1.045 325 F HN 0.205 nan 8.300 nan 0.000 0.516 326 D N -0.323 120.135 120.400 0.098 0.000 2.137 326 D HA -0.104 4.532 4.640 -0.006 0.000 0.202 326 D C 2.203 178.497 176.300 -0.009 0.000 0.970 326 D CA 0.832 54.849 54.000 0.029 0.000 0.837 326 D CB -0.352 40.424 40.800 -0.040 0.000 0.981 326 D HN 0.324 nan 8.370 nan 0.000 0.475 327 Q N 0.280 120.002 119.800 -0.130 0.000 2.096 327 Q HA -0.102 4.235 4.340 -0.006 0.000 0.204 327 Q C 2.335 178.433 176.000 0.163 0.000 0.982 327 Q CA 0.940 56.652 55.803 -0.151 0.000 0.850 327 Q CB 0.057 28.599 28.738 -0.327 0.000 0.901 327 Q HN 0.139 nan 8.270 nan 0.000 0.422 328 V N 0.742 120.740 119.914 0.139 0.000 2.358 328 V HA -0.257 3.860 4.120 -0.006 0.000 0.246 328 V C 2.316 178.510 176.094 0.167 0.000 1.047 328 V CA 1.932 64.334 62.300 0.170 0.000 1.035 328 V CB -0.574 31.358 31.823 0.182 0.000 0.658 328 V HN 0.319 nan 8.190 nan 0.000 0.452 329 R N -0.117 120.471 120.500 0.146 0.000 2.081 329 R HA -0.120 4.216 4.340 -0.006 0.000 0.235 329 R C 2.301 178.694 176.300 0.156 0.000 1.131 329 R CA 1.538 57.715 56.100 0.129 0.000 0.960 329 R CB -0.271 30.087 30.300 0.098 0.000 0.856 329 R HN 0.443 nan 8.270 nan 0.000 0.436 330 L N 0.628 121.958 121.223 0.178 0.000 1.989 330 L HA -0.226 4.111 4.340 -0.006 0.000 0.211 330 L C 2.537 179.552 176.870 0.242 0.000 1.071 330 L CA 1.364 56.331 54.840 0.212 0.000 0.749 330 L CB -0.512 41.716 42.059 0.282 0.000 0.890 330 L HN 0.279 nan 8.230 nan 0.000 0.431 331 L N -0.514 120.876 121.223 0.279 0.000 2.046 331 L HA -0.204 4.133 4.340 -0.006 0.000 0.208 331 L C 2.561 179.633 176.870 0.337 0.000 1.077 331 L CA 1.298 56.310 54.840 0.287 0.000 0.747 331 L CB -0.502 41.714 42.059 0.261 0.000 0.896 331 L HN 0.311 nan 8.230 nan 0.000 0.432 332 E N -0.705 119.665 120.200 0.284 0.000 2.153 332 E HA -0.209 4.138 4.350 -0.006 0.000 0.194 332 E C 2.268 179.104 176.600 0.394 0.000 0.988 332 E CA 1.426 58.027 56.400 0.336 0.000 0.811 332 E CB -0.056 29.767 29.700 0.205 0.000 0.746 332 E HN 0.331 nan 8.360 nan 0.000 0.466 333 S N 0.165 116.015 115.700 0.249 0.000 2.470 333 S HA -0.064 4.403 4.470 -0.006 0.000 0.225 333 S C 1.958 176.610 174.600 0.085 0.000 1.006 333 S CA 0.870 59.160 58.200 0.152 0.000 0.934 333 S CB 0.006 63.275 63.200 0.115 0.000 0.778 333 S HN 0.517 nan 8.310 nan 0.000 0.517 334 C N 0.825 120.206 119.300 0.134 0.000 3.491 334 C HA 0.499 4.955 4.460 -0.006 0.000 0.298 334 C C 2.340 177.363 174.990 0.055 0.000 1.424 334 C CA -0.360 58.693 59.018 0.058 0.000 1.772 334 C CB -1.625 26.181 27.740 0.110 0.000 2.447 334 C HN 0.799 nan 8.230 nan 0.000 0.670 335 W N 1.772 123.120 121.300 0.080 0.000 2.304 335 W HA -0.242 4.414 4.660 -0.006 0.000 0.315 335 W C 1.926 178.475 176.519 0.050 0.000 1.233 335 W CA 1.609 58.996 57.345 0.070 0.000 1.261 335 W CB -1.367 28.136 29.460 0.071 0.000 1.150 335 W HN 0.361 nan 8.180 nan 0.000 0.494 336 M N 1.838 120.948 119.600 -0.816 0.000 2.175 336 M HA -0.096 4.381 4.480 -0.006 0.000 0.264 336 M C 2.111 178.253 176.300 -0.264 0.000 1.063 336 M CA 1.933 56.818 55.300 -0.691 0.000 1.119 336 M CB -0.712 31.229 32.600 -1.099 0.000 1.377 336 M HN 0.058 nan 8.290 nan 0.000 0.415 337 E N -1.062 119.009 120.200 -0.214 0.000 2.077 337 E HA -0.175 4.171 4.350 -0.006 0.000 0.193 337 E C 1.948 178.525 176.600 -0.040 0.000 0.989 337 E CA 1.607 57.955 56.400 -0.086 0.000 0.800 337 E CB -0.219 29.454 29.700 -0.045 0.000 0.746 337 E HN 0.365 nan 8.360 nan 0.000 0.452 338 V N 1.530 121.430 119.914 -0.022 0.000 2.307 338 V HA -0.258 3.859 4.120 -0.006 0.000 0.245 338 V C 2.347 178.409 176.094 -0.053 0.000 1.045 338 V CA 1.427 63.699 62.300 -0.047 0.000 1.024 338 V CB -0.432 31.372 31.823 -0.031 0.000 0.651 338 V HN 0.282 nan 8.190 nan 0.000 0.449 339 L N -1.098 120.130 121.223 0.009 0.000 2.043 339 L HA -0.275 4.062 4.340 -0.006 0.000 0.212 339 L C 2.518 179.383 176.870 -0.009 0.000 1.075 339 L CA 1.931 56.790 54.840 0.032 0.000 0.752 339 L CB -0.494 41.641 42.059 0.127 0.000 0.891 339 L HN 0.336 nan 8.230 nan 0.000 0.432 340 M N -1.635 117.951 119.600 -0.023 0.000 2.254 340 M HA -0.183 4.294 4.480 -0.006 0.000 0.265 340 M C 2.255 178.539 176.300 -0.026 0.000 1.066 340 M CA 1.306 56.581 55.300 -0.041 0.000 1.123 340 M CB -0.170 32.413 32.600 -0.028 0.000 1.388 340 M HN 0.232 nan 8.290 nan 0.000 0.425 341 M N 0.615 120.213 119.600 -0.003 0.000 2.132 341 M HA -0.016 4.461 4.480 -0.006 0.000 0.263 341 M C 1.978 178.325 176.300 0.078 0.000 1.065 341 M CA 1.831 57.146 55.300 0.025 0.000 1.122 341 M CB -0.934 31.667 32.600 0.002 0.000 1.365 341 M HN 0.210 nan 8.290 nan 0.000 0.411 342 G N 0.023 108.857 108.800 0.055 0.000 2.402 342 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.216 342 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.216 342 G C 1.418 176.307 174.900 -0.018 0.000 1.162 342 G CA 1.048 46.201 45.100 0.089 0.000 0.777 342 G HN 0.502 nan 8.290 nan 0.000 0.539 343 L N 0.564 121.725 121.223 -0.103 0.000 2.012 343 L HA 0.002 4.338 4.340 -0.006 0.000 0.210 343 L C 2.815 179.548 176.870 -0.228 0.000 1.073 343 L CA 1.893 56.586 54.840 -0.245 0.000 0.748 343 L CB -0.457 41.386 42.059 -0.361 0.000 0.891 343 L HN 0.251 nan 8.230 nan 0.000 0.431 344 M N -1.971 117.550 119.600 -0.132 0.000 2.159 344 M HA -0.264 4.213 4.480 -0.006 0.000 0.263 344 M C 2.250 178.504 176.300 -0.077 0.000 1.063 344 M CA 2.172 57.424 55.300 -0.079 0.000 1.110 344 M CB -0.790 31.830 32.600 0.033 0.000 1.374 344 M HN 0.599 nan 8.290 nan 0.000 0.411 345 W N 1.813 122.917 121.300 -0.327 0.000 2.358 345 W HA -0.174 4.484 4.660 -0.003 0.000 0.303 345 W C 1.953 178.273 176.519 -0.331 0.000 1.208 345 W CA 1.292 58.357 57.345 -0.467 0.000 1.274 345 W CB -0.225 28.660 29.460 -0.958 0.000 1.138 345 W HN 0.162 nan 8.180 nan 0.000 0.515 346 R N 0.039 120.350 120.500 -0.314 0.000 2.189 346 R HA -0.079 4.257 4.340 -0.006 0.000 0.223 346 R C 1.983 178.064 176.300 -0.366 0.000 1.092 346 R CA 1.529 57.406 56.100 -0.371 0.000 0.989 346 R CB -0.338 29.782 30.300 -0.301 0.000 0.876 346 R HN 0.026 nan 8.270 nan 0.000 0.457 347 S N 0.387 115.905 115.700 -0.302 0.000 2.556 347 S HA 0.027 4.494 4.470 -0.006 0.000 0.216 347 S C 1.473 176.005 174.600 -0.113 0.000 0.970 347 S CA -0.248 57.821 58.200 -0.218 0.000 0.912 347 S CB 0.140 63.209 63.200 -0.218 0.000 0.790 347 S HN 0.126 nan 8.310 nan 0.000 0.504 348 I N 3.164 123.606 120.570 -0.214 0.000 2.143 348 I HA -0.252 3.915 4.170 -0.006 0.000 0.245 348 I C 0.408 176.450 176.117 -0.124 0.000 1.068 348 I CA 1.712 62.897 61.300 -0.191 0.000 1.326 348 I CB -0.013 37.727 38.000 -0.434 0.000 1.028 348 I HN 0.114 nan 8.210 nan 0.000 0.412 349 D N -0.336 119.999 120.400 -0.109 0.000 2.889 349 D HA 0.150 4.786 4.640 -0.006 0.000 0.243 349 D C -0.482 175.610 176.300 -0.346 0.000 1.270 349 D CA 0.192 54.082 54.000 -0.183 0.000 0.838 349 D CB -0.313 40.330 40.800 -0.261 0.000 1.040 349 D HN 0.508 nan 8.370 nan 0.000 0.480 350 H N -0.161 118.835 119.070 -0.122 0.000 2.696 350 H HA 0.173 4.727 4.556 -0.004 0.000 0.221 350 H C -2.440 172.844 175.328 -0.074 0.000 1.399 350 H CA -1.198 54.794 56.048 -0.093 0.000 1.408 350 H CB 0.740 30.440 29.762 -0.103 0.000 1.853 350 H HN -0.017 nan 8.280 nan 0.000 0.546 351 P HA -0.005 nan 4.420 nan 0.000 0.266 351 P C 1.227 178.537 177.300 0.017 0.000 1.186 351 P CA 1.525 64.628 63.100 0.005 0.000 0.767 351 P CB 0.867 32.561 31.700 -0.011 0.000 0.820 352 G N 0.711 109.519 108.800 0.013 0.000 2.196 352 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.268 352 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.268 352 G C 0.145 175.057 174.900 0.020 0.000 0.975 352 G CA 0.789 45.901 45.100 0.021 0.000 0.648 352 G HN 0.687 nan 8.290 nan 0.000 0.538 353 K N -0.363 120.041 120.400 0.007 0.000 2.324 353 K HA 0.783 5.100 4.320 -0.006 0.000 0.253 353 K C -0.354 176.184 176.600 -0.103 0.000 0.932 353 K CA -0.667 55.611 56.287 -0.014 0.000 0.799 353 K CB 1.316 33.834 32.500 0.029 0.000 1.154 353 K HN 0.099 nan 8.250 nan 0.000 0.425 354 L N 5.052 126.182 121.223 -0.156 0.000 2.295 354 L HA 0.453 4.789 4.340 -0.006 0.000 0.281 354 L C -0.522 176.165 176.870 -0.305 0.000 1.018 354 L CA -0.787 53.846 54.840 -0.345 0.000 0.841 354 L CB 1.030 42.766 42.059 -0.539 0.000 1.218 354 L HN 0.470 nan 8.230 nan 0.000 0.424 355 I N 3.742 124.097 120.570 -0.360 0.000 2.224 355 I HA 0.031 4.198 4.170 -0.006 0.000 0.293 355 I C 0.868 176.813 176.117 -0.287 0.000 1.155 355 I CA 0.151 61.284 61.300 -0.279 0.000 1.297 355 I CB -0.314 37.471 38.000 -0.358 0.000 1.487 355 I HN 0.565 nan 8.210 nan 0.000 0.564 356 F N 3.135 122.983 119.950 -0.170 0.000 2.234 356 F HA 0.064 4.587 4.527 -0.006 0.000 0.299 356 F C 1.391 177.111 175.800 -0.133 0.000 1.087 356 F CA 0.859 58.776 58.000 -0.139 0.000 1.340 356 F CB 0.138 39.076 39.000 -0.103 0.000 1.031 356 F HN 0.526 nan 8.300 nan 0.000 0.500 357 A N -2.039 120.815 122.820 0.058 0.000 2.608 357 A HA 0.470 4.786 4.320 -0.006 0.000 0.292 357 A C -2.079 175.491 177.584 -0.023 0.000 1.066 357 A CA -1.100 50.926 52.037 -0.019 0.000 0.676 357 A CB 0.163 19.188 19.000 0.043 0.000 1.277 357 A HN -0.158 nan 8.150 nan 0.000 0.413 358 P HA -0.206 nan 4.420 nan 0.000 0.219 358 P C 0.447 177.753 177.300 0.009 0.000 1.158 358 P CA 2.351 65.450 63.100 -0.001 0.000 0.895 358 P CB 0.251 31.975 31.700 0.040 0.000 0.792 359 D N -2.142 118.276 120.400 0.030 0.000 2.615 359 D HA 0.140 4.777 4.640 -0.006 0.000 0.236 359 D C -0.408 175.931 176.300 0.066 0.000 1.233 359 D CA -0.130 53.892 54.000 0.037 0.000 0.829 359 D CB -0.533 40.286 40.800 0.031 0.000 1.024 359 D HN -0.119 nan 8.370 nan 0.000 0.490 360 L N 1.242 122.516 121.223 0.084 0.000 2.678 360 L HA 0.367 4.703 4.340 -0.006 0.000 0.250 360 L C -1.325 175.645 176.870 0.166 0.000 1.455 360 L CA -0.573 54.355 54.840 0.146 0.000 0.823 360 L CB 1.170 43.314 42.059 0.141 0.000 1.107 360 L HN -0.190 nan 8.230 nan 0.000 0.514 361 V N 3.096 123.087 119.914 0.129 0.000 2.353 361 V HA 0.313 4.430 4.120 -0.006 0.000 0.264 361 V C 0.303 176.490 176.094 0.155 0.000 1.049 361 V CA -0.300 62.058 62.300 0.097 0.000 0.896 361 V CB 0.996 32.837 31.823 0.031 0.000 1.025 361 V HN 0.302 nan 8.190 nan 0.000 0.475 362 L N 3.925 125.256 121.223 0.180 0.000 2.275 362 L HA 0.519 4.855 4.340 -0.006 0.000 0.288 362 L C 0.026 176.976 176.870 0.132 0.000 1.046 362 L CA -0.506 54.439 54.840 0.175 0.000 0.805 362 L CB 1.485 43.643 42.059 0.165 0.000 1.193 362 L HN 0.487 nan 8.230 nan 0.000 0.426 363 D N 2.190 122.680 120.400 0.150 0.000 2.304 363 D HA 0.053 4.690 4.640 -0.006 0.000 0.247 363 D C 1.097 177.498 176.300 0.169 0.000 1.089 363 D CA -0.321 53.753 54.000 0.124 0.000 0.910 363 D CB 1.227 42.094 40.800 0.112 0.000 1.199 363 D HN 0.316 nan 8.370 nan 0.000 0.426 364 R N 2.293 122.880 120.500 0.145 0.000 2.154 364 R HA -0.203 4.134 4.340 -0.006 0.000 0.248 364 R C 0.839 177.249 176.300 0.182 0.000 1.155 364 R CA 2.035 58.254 56.100 0.198 0.000 0.979 364 R CB -0.450 29.924 30.300 0.124 0.000 0.869 364 R HN 0.675 nan 8.270 nan 0.000 0.452 365 D N -0.187 120.288 120.400 0.125 0.000 2.123 365 D HA -0.164 4.473 4.640 -0.006 0.000 0.200 365 D C 1.230 177.579 176.300 0.081 0.000 0.976 365 D CA 1.223 55.276 54.000 0.087 0.000 0.831 365 D CB -0.750 40.093 40.800 0.072 0.000 0.974 365 D HN 0.420 nan 8.370 nan 0.000 0.469 366 E N 0.323 120.595 120.200 0.119 0.000 2.455 366 E HA -0.036 4.310 4.350 -0.006 0.000 0.202 366 E C 1.771 178.379 176.600 0.012 0.000 1.045 366 E CA 0.790 57.255 56.400 0.108 0.000 0.872 366 E CB -0.391 29.416 29.700 0.179 0.000 0.792 366 E HN 0.522 nan 8.360 nan 0.000 0.542 367 G N 0.937 109.728 108.800 -0.015 0.000 3.124 367 G HA2 -0.111 3.846 3.960 -0.006 0.000 0.212 367 G HA3 -0.111 3.846 3.960 -0.006 0.000 0.212 367 G C 1.255 176.004 174.900 -0.251 0.000 1.181 367 G CA -0.154 44.753 45.100 -0.322 0.000 0.803 367 G HN -0.023 nan 8.290 nan 0.000 0.529 368 K N 0.368 120.704 120.400 -0.107 0.000 2.314 368 K HA 0.014 4.330 4.320 -0.006 0.000 0.198 368 K C 2.431 178.995 176.600 -0.060 0.000 1.045 368 K CA 0.768 57.012 56.287 -0.073 0.000 0.988 368 K CB -0.509 31.976 32.500 -0.025 0.000 0.783 368 K HN 0.519 nan 8.250 nan 0.000 0.484 369 C N -0.246 119.023 119.300 -0.052 0.000 2.456 369 C HA 0.151 4.607 4.460 -0.006 0.000 0.279 369 C C 1.114 176.077 174.990 -0.045 0.000 1.427 369 C CA -0.654 58.349 59.018 -0.025 0.000 1.778 369 C CB -0.846 26.905 27.740 0.018 0.000 1.842 369 C HN -0.117 nan 8.230 nan 0.000 0.531 370 V N 2.315 122.172 119.914 -0.095 0.000 2.370 370 V HA 0.266 4.383 4.120 -0.006 0.000 0.279 370 V C 0.210 176.278 176.094 -0.042 0.000 1.029 370 V CA -0.209 62.047 62.300 -0.073 0.000 0.870 370 V CB 1.153 32.906 31.823 -0.117 0.000 0.984 370 V HN 0.481 nan 8.190 nan 0.000 0.451 371 E N 4.020 124.221 120.200 0.001 0.000 2.498 371 E HA 0.217 4.563 4.350 -0.006 0.000 0.252 371 E C 1.222 177.879 176.600 0.095 0.000 1.025 371 E CA 0.900 57.308 56.400 0.013 0.000 0.938 371 E CB 0.065 29.758 29.700 -0.013 0.000 0.947 371 E HN 1.086 nan 8.360 nan 0.000 0.478 372 G N 4.467 113.293 108.800 0.043 0.000 2.153 372 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.252 372 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.252 372 G C 0.539 175.427 174.900 -0.021 0.000 0.994 372 G CA 0.388 45.530 45.100 0.070 0.000 0.698 372 G HN 0.679 nan 8.290 nan 0.000 0.521 373 I N -0.920 119.518 120.570 -0.219 0.000 3.462 373 I HA 0.225 4.392 4.170 -0.006 0.000 0.290 373 I C 2.371 178.151 176.117 -0.562 0.000 1.236 373 I CA 0.501 61.444 61.300 -0.595 0.000 1.418 373 I CB 0.055 37.599 38.000 -0.761 0.000 1.102 373 I HN 0.233 nan 8.210 nan 0.000 0.441 374 L N 1.364 122.344 121.223 -0.404 0.000 2.079 374 L HA -0.262 4.075 4.340 -0.006 0.000 0.210 374 L C 2.295 179.124 176.870 -0.069 0.000 1.081 374 L CA 2.146 56.835 54.840 -0.252 0.000 0.752 374 L CB -0.587 41.389 42.059 -0.137 0.000 0.896 374 L HN 0.329 nan 8.230 nan 0.000 0.433 375 E N -0.194 119.968 120.200 -0.064 0.000 2.038 375 E HA -0.258 4.088 4.350 -0.006 0.000 0.195 375 E C 2.213 178.837 176.600 0.040 0.000 1.000 375 E CA 2.088 58.487 56.400 -0.002 0.000 0.803 375 E CB -0.287 29.410 29.700 -0.005 0.000 0.750 375 E HN 0.641 nan 8.360 nan 0.000 0.448 376 I N 0.287 120.868 120.570 0.019 0.000 2.226 376 I HA -0.245 3.921 4.170 -0.006 0.000 0.245 376 I C 2.174 178.437 176.117 0.244 0.000 1.100 376 I CA 0.784 62.139 61.300 0.090 0.000 1.374 376 I CB -0.390 37.631 38.000 0.034 0.000 1.057 376 I HN 0.128 nan 8.210 nan 0.000 0.413 377 F N 1.354 121.287 119.950 -0.028 0.000 2.171 377 F HA -0.215 4.308 4.527 -0.006 0.000 0.300 377 F C 2.345 178.147 175.800 0.003 0.000 1.090 377 F CA 1.126 59.128 58.000 0.003 0.000 1.293 377 F CB -0.892 38.114 39.000 0.010 0.000 1.013 377 F HN 0.154 nan 8.300 nan 0.000 0.486 378 D N 0.079 120.599 120.400 0.199 0.000 2.097 378 D HA -0.165 4.471 4.640 -0.006 0.000 0.197 378 D C 2.375 178.723 176.300 0.080 0.000 0.984 378 D CA 1.670 55.736 54.000 0.110 0.000 0.826 378 D CB -0.433 40.413 40.800 0.077 0.000 0.973 378 D HN 0.330 nan 8.370 nan 0.000 0.460 379 M N -0.609 119.041 119.600 0.083 0.000 2.296 379 M HA 0.003 4.480 4.480 -0.006 0.000 0.265 379 M C 2.097 178.442 176.300 0.075 0.000 1.064 379 M CA 1.162 56.507 55.300 0.074 0.000 1.109 379 M CB -0.395 32.260 32.600 0.092 0.000 1.396 379 M HN -0.099 nan 8.290 nan 0.000 0.430 380 L N 0.731 121.992 121.223 0.064 0.000 2.109 380 L HA -0.071 4.265 4.340 -0.006 0.000 0.207 380 L C 2.493 179.369 176.870 0.011 0.000 1.086 380 L CA 0.951 55.806 54.840 0.025 0.000 0.760 380 L CB -0.456 41.574 42.059 -0.049 0.000 0.910 380 L HN 0.357 nan 8.230 nan 0.000 0.437 381 L N -0.664 120.563 121.223 0.007 0.000 2.093 381 L HA -0.151 4.186 4.340 -0.006 0.000 0.208 381 L C 2.829 179.717 176.870 0.030 0.000 1.085 381 L CA 0.979 55.821 54.840 0.004 0.000 0.755 381 L CB -0.655 41.411 42.059 0.013 0.000 0.904 381 L HN 0.221 nan 8.230 nan 0.000 0.435 382 A N -0.264 122.580 122.820 0.040 0.000 1.877 382 A HA -0.190 4.127 4.320 -0.006 0.000 0.216 382 A C 2.363 179.972 177.584 0.042 0.000 1.186 382 A CA 2.306 54.366 52.037 0.039 0.000 0.620 382 A CB -0.938 18.085 19.000 0.039 0.000 0.822 382 A HN 0.358 nan 8.150 nan 0.000 0.443 383 T N -0.076 114.519 114.554 0.068 0.000 2.788 383 T HA -0.111 4.236 4.350 -0.006 0.000 0.268 383 T C 1.961 176.729 174.700 0.114 0.000 1.044 383 T CA 1.872 64.004 62.100 0.053 0.000 1.139 383 T CB -0.531 68.418 68.868 0.135 0.000 0.867 383 T HN 0.568 nan 8.240 nan 0.000 0.454 384 T N 1.855 116.510 114.554 0.168 0.000 2.746 384 T HA -0.086 4.260 4.350 -0.006 0.000 0.267 384 T C 2.416 177.207 174.700 0.152 0.000 1.039 384 T CA 1.367 63.594 62.100 0.213 0.000 1.142 384 T CB -0.410 68.505 68.868 0.079 0.000 0.866 384 T HN 0.313 nan 8.240 nan 0.000 0.444 385 S N 0.878 116.620 115.700 0.070 0.000 2.382 385 S HA -0.099 4.367 4.470 -0.006 0.000 0.228 385 S C 2.132 176.749 174.600 0.027 0.000 1.027 385 S CA 1.021 59.245 58.200 0.040 0.000 0.991 385 S CB -0.229 62.982 63.200 0.019 0.000 0.823 385 S HN 0.256 nan 8.310 nan 0.000 0.469 386 R N 1.110 121.598 120.500 -0.020 0.000 2.075 386 R HA 0.036 4.373 4.340 -0.006 0.000 0.232 386 R C 1.634 177.886 176.300 -0.079 0.000 1.126 386 R CA 1.476 57.514 56.100 -0.104 0.000 0.963 386 R CB -1.072 29.085 30.300 -0.237 0.000 0.858 386 R HN 0.356 nan 8.270 nan 0.000 0.435 387 F N 0.546 120.515 119.950 0.031 0.000 2.171 387 F HA -0.024 4.499 4.527 -0.007 0.000 0.300 387 F C 2.524 178.361 175.800 0.061 0.000 1.090 387 F CA 1.722 59.759 58.000 0.062 0.000 1.293 387 F CB -0.507 38.555 39.000 0.103 0.000 1.013 387 F HN 0.082 nan 8.300 nan 0.000 0.486 388 R N 0.586 121.215 120.500 0.215 0.000 2.073 388 R HA -0.201 4.135 4.340 -0.006 0.000 0.234 388 R C 2.245 178.590 176.300 0.075 0.000 1.134 388 R CA 1.815 57.981 56.100 0.110 0.000 0.952 388 R CB -0.449 29.882 30.300 0.053 0.000 0.850 388 R HN 0.363 nan 8.270 nan 0.000 0.433 389 E N 0.346 120.578 120.200 0.053 0.000 2.160 389 E HA -0.188 4.159 4.350 -0.006 0.000 0.195 389 E C 1.695 178.316 176.600 0.036 0.000 0.991 389 E CA 1.123 57.539 56.400 0.026 0.000 0.810 389 E CB -0.002 29.700 29.700 0.003 0.000 0.742 389 E HN 0.417 nan 8.360 nan 0.000 0.466 390 L N 0.224 121.483 121.223 0.060 0.000 2.558 390 L HA 0.084 4.420 4.340 -0.006 0.000 0.225 390 L C 0.371 177.302 176.870 0.102 0.000 1.128 390 L CA 0.215 55.097 54.840 0.071 0.000 0.868 390 L CB -0.026 42.082 42.059 0.081 0.000 1.006 390 L HN 0.027 nan 8.230 nan 0.000 0.454 391 K N 0.839 121.309 120.400 0.116 0.000 3.150 391 K HA -0.201 4.116 4.320 -0.006 0.000 0.267 391 K C -0.048 176.660 176.600 0.180 0.000 1.028 391 K CA 0.085 56.444 56.287 0.120 0.000 0.753 391 K CB -1.603 30.942 32.500 0.076 0.000 1.288 391 K HN 0.094 nan 8.250 nan 0.000 0.473 392 L N 1.529 122.912 121.223 0.266 0.000 2.593 392 L HA -0.104 4.232 4.340 -0.006 0.000 0.287 392 L C 0.484 177.570 176.870 0.361 0.000 1.243 392 L CA 1.227 56.254 54.840 0.311 0.000 0.890 392 L CB 0.461 42.751 42.059 0.385 0.000 1.134 392 L HN 0.113 nan 8.230 nan 0.000 0.502 393 Q N 2.958 122.897 119.800 0.233 0.000 2.226 393 Q HA 0.110 4.447 4.340 -0.006 0.000 0.256 393 Q C 0.562 176.647 176.000 0.143 0.000 0.962 393 Q CA -0.537 55.421 55.803 0.259 0.000 0.887 393 Q CB 1.349 30.178 28.738 0.151 0.000 1.282 393 Q HN 0.783 nan 8.270 nan 0.000 0.449 394 H N 2.258 121.428 119.070 0.167 0.000 2.321 394 H HA -0.188 4.365 4.556 -0.005 0.000 0.295 394 H C 1.127 176.413 175.328 -0.069 0.000 1.102 394 H CA 2.384 58.423 56.048 -0.014 0.000 1.266 394 H CB 0.546 30.456 29.762 0.248 0.000 1.363 394 H HN 0.354 nan 8.280 nan 0.000 0.492 395 K N 0.481 120.859 120.400 -0.037 0.000 2.097 395 K HA -0.085 4.232 4.320 -0.006 0.000 0.206 395 K C 2.325 178.857 176.600 -0.115 0.000 1.049 395 K CA 1.600 57.831 56.287 -0.092 0.000 0.933 395 K CB -0.027 32.497 32.500 0.041 0.000 0.717 395 K HN 0.562 nan 8.250 nan 0.000 0.442 396 E N -0.997 119.157 120.200 -0.077 0.000 2.047 396 E HA -0.223 4.124 4.350 -0.006 0.000 0.191 396 E C 1.859 178.358 176.600 -0.168 0.000 0.987 396 E CA 1.247 57.605 56.400 -0.070 0.000 0.799 396 E CB -0.370 29.327 29.700 -0.006 0.000 0.752 396 E HN 0.346 nan 8.360 nan 0.000 0.449 397 Y N 2.147 122.189 120.300 -0.430 0.000 2.114 397 Y HA -0.273 4.274 4.550 -0.004 0.000 0.282 397 Y C 1.926 177.534 175.900 -0.487 0.000 1.165 397 Y CA 1.542 59.263 58.100 -0.632 0.000 1.148 397 Y CB -0.436 37.220 38.460 -1.340 0.000 0.972 397 Y HN -0.060 nan 8.280 nan 0.000 0.504 398 L N -0.916 119.839 121.223 -0.780 0.000 2.012 398 L HA -0.322 4.014 4.340 -0.006 0.000 0.210 398 L C 2.689 179.327 176.870 -0.387 0.000 1.073 398 L CA 1.620 56.059 54.840 -0.669 0.000 0.748 398 L CB -1.121 40.689 42.059 -0.416 0.000 0.891 398 L HN 0.375 nan 8.230 nan 0.000 0.431 399 C N -1.048 118.098 119.300 -0.257 0.000 2.429 399 C HA -0.110 4.346 4.460 -0.006 0.000 0.277 399 C C 2.854 177.767 174.990 -0.128 0.000 1.262 399 C CA 0.357 59.291 59.018 -0.139 0.000 1.733 399 C CB -0.533 27.162 27.740 -0.075 0.000 2.010 399 C HN 0.346 nan 8.230 nan 0.000 0.483 400 V N 1.006 120.818 119.914 -0.170 0.000 2.343 400 V HA -0.229 3.887 4.120 -0.006 0.000 0.247 400 V C 2.514 178.533 176.094 -0.126 0.000 1.051 400 V CA 2.102 64.334 62.300 -0.114 0.000 1.036 400 V CB -0.627 31.139 31.823 -0.094 0.000 0.654 400 V HN 0.570 nan 8.190 nan 0.000 0.451 401 K N 0.131 120.370 120.400 -0.268 0.000 2.057 401 K HA -0.146 4.170 4.320 -0.006 0.000 0.207 401 K C 2.172 178.818 176.600 0.076 0.000 1.049 401 K CA 1.482 57.645 56.287 -0.207 0.000 0.931 401 K CB -0.319 31.873 32.500 -0.513 0.000 0.714 401 K HN 0.436 nan 8.250 nan 0.000 0.440 402 A N 0.774 123.659 122.820 0.107 0.000 1.930 402 A HA -0.135 4.182 4.320 -0.006 0.000 0.217 402 A C 2.061 179.676 177.584 0.052 0.000 1.175 402 A CA 1.492 53.612 52.037 0.138 0.000 0.627 402 A CB -0.418 18.585 19.000 0.006 0.000 0.815 402 A HN 0.319 nan 8.150 nan 0.000 0.443 403 M N -0.637 118.973 119.600 0.016 0.000 2.213 403 M HA -0.065 4.411 4.480 -0.006 0.000 0.263 403 M C 1.979 178.305 176.300 0.044 0.000 1.062 403 M CA 1.297 56.608 55.300 0.018 0.000 1.105 403 M CB -0.483 32.120 32.600 0.005 0.000 1.385 403 M HN 0.385 nan 8.290 nan 0.000 0.417 404 I N 0.044 120.646 120.570 0.054 0.000 2.226 404 I HA -0.296 3.870 4.170 -0.006 0.000 0.245 404 I C 2.424 178.599 176.117 0.097 0.000 1.100 404 I CA 0.997 62.337 61.300 0.067 0.000 1.374 404 I CB -0.386 37.646 38.000 0.054 0.000 1.057 404 I HN 0.284 nan 8.210 nan 0.000 0.413 405 L N 0.836 122.142 121.223 0.139 0.000 2.027 405 L HA -0.148 4.188 4.340 -0.006 0.000 0.206 405 L C 2.207 179.151 176.870 0.122 0.000 1.074 405 L CA 1.861 56.791 54.840 0.150 0.000 0.745 405 L CB -0.489 41.659 42.059 0.148 0.000 0.898 405 L HN 0.120 nan 8.230 nan 0.000 0.433 406 L N -0.377 120.898 121.223 0.088 0.000 2.291 406 L HA -0.118 4.219 4.340 -0.006 0.000 0.214 406 L C 2.026 178.940 176.870 0.073 0.000 1.120 406 L CA 1.165 56.057 54.840 0.086 0.000 0.799 406 L CB -0.632 41.455 42.059 0.047 0.000 0.925 406 L HN 0.495 nan 8.230 nan 0.000 0.446 407 N N -0.019 118.721 118.700 0.066 0.000 2.280 407 N HA -0.051 4.685 4.740 -0.006 0.000 0.192 407 N C 0.861 176.408 175.510 0.062 0.000 1.109 407 N CA 0.233 53.317 53.050 0.056 0.000 0.855 407 N CB 0.425 38.941 38.487 0.047 0.000 0.974 407 N HN 0.203 nan 8.380 nan 0.000 0.482 408 S N -0.537 115.209 115.700 0.078 0.000 2.815 408 S HA 0.161 4.628 4.470 -0.006 0.000 0.254 408 S C 1.057 175.704 174.600 0.078 0.000 1.197 408 S CA -0.348 57.899 58.200 0.078 0.000 1.216 408 S CB 0.098 63.354 63.200 0.092 0.000 0.871 408 S HN 0.271 nan 8.310 nan 0.000 0.473 409 S N 2.086 117.825 115.700 0.066 0.000 3.054 409 S HA 0.244 4.710 4.470 -0.006 0.000 0.243 409 S C 0.949 175.581 174.600 0.053 0.000 1.013 409 S CA 0.087 58.323 58.200 0.060 0.000 1.119 409 S CB -0.677 62.553 63.200 0.049 0.000 0.838 409 S HN 0.546 nan 8.310 nan 0.000 0.505 422 S N -0.564 115.128 115.700 -0.012 0.000 2.406 422 S HA 0.002 4.468 4.470 -0.006 0.000 0.224 422 S C 2.304 176.900 174.600 -0.007 0.000 1.030 422 S CA 2.117 60.305 58.200 -0.019 0.000 0.958 422 S CB 0.066 63.249 63.200 -0.027 0.000 0.811 422 S HN 0.555 nan 8.310 nan 0.000 0.489 423 S N 0.698 116.400 115.700 0.003 0.000 2.382 423 S HA -0.074 4.392 4.470 -0.006 0.000 0.228 423 S C 2.002 176.612 174.600 0.017 0.000 1.027 423 S CA 1.165 59.373 58.200 0.012 0.000 0.991 423 S CB -0.278 62.931 63.200 0.015 0.000 0.823 423 S HN 0.425 nan 8.310 nan 0.000 0.469 424 R N 1.313 121.820 120.500 0.012 0.000 2.115 424 R HA 0.170 4.507 4.340 -0.006 0.000 0.226 424 R C 2.282 178.603 176.300 0.035 0.000 1.100 424 R CA 1.208 57.319 56.100 0.017 0.000 0.980 424 R CB -0.475 29.825 30.300 0.000 0.000 0.875 424 R HN 0.470 nan 8.270 nan 0.000 0.445 425 K N 0.168 120.584 120.400 0.027 0.000 2.148 425 K HA -0.088 4.228 4.320 -0.006 0.000 0.204 425 K C 1.682 178.320 176.600 0.063 0.000 1.050 425 K CA 0.852 57.168 56.287 0.049 0.000 0.942 425 K CB -0.071 32.436 32.500 0.012 0.000 0.724 425 K HN 0.053 nan 8.250 nan 0.000 0.446 426 L N 0.868 122.113 121.223 0.036 0.000 2.056 426 L HA -0.021 4.316 4.340 -0.006 0.000 0.207 426 L C 2.183 179.081 176.870 0.046 0.000 1.078 426 L CA 1.934 56.794 54.840 0.034 0.000 0.749 426 L CB -0.666 41.409 42.059 0.027 0.000 0.901 426 L HN 0.188 nan 8.230 nan 0.000 0.433 427 A N -1.410 121.444 122.820 0.056 0.000 1.940 427 A HA -0.314 4.003 4.320 -0.006 0.000 0.219 427 A C 2.277 179.911 177.584 0.084 0.000 1.176 427 A CA 1.914 53.987 52.037 0.059 0.000 0.631 427 A CB -1.020 18.014 19.000 0.057 0.000 0.814 427 A HN 0.708 nan 8.150 nan 0.000 0.446 428 H N -0.995 118.073 119.070 -0.003 0.000 2.428 428 H HA 0.047 4.600 4.556 -0.006 0.000 0.296 428 H C 1.593 176.915 175.328 -0.009 0.000 1.062 428 H CA 1.330 57.373 56.048 -0.007 0.000 1.350 428 H CB -0.096 29.659 29.762 -0.012 0.000 1.403 428 H HN 0.291 nan 8.280 nan 0.000 0.533 429 L N -0.296 120.887 121.223 -0.068 0.000 2.056 429 L HA -0.078 4.258 4.340 -0.006 0.000 0.207 429 L C 2.296 179.106 176.870 -0.100 0.000 1.078 429 L CA 1.016 55.788 54.840 -0.114 0.000 0.749 429 L CB -1.007 41.037 42.059 -0.026 0.000 0.901 429 L HN 0.334 nan 8.230 nan 0.000 0.433 430 L N -0.392 120.804 121.223 -0.045 0.000 2.093 430 L HA -0.159 4.178 4.340 -0.006 0.000 0.208 430 L C 2.132 178.975 176.870 -0.046 0.000 1.085 430 L CA 1.592 56.416 54.840 -0.028 0.000 0.755 430 L CB -0.862 41.200 42.059 0.005 0.000 0.904 430 L HN 0.277 nan 8.230 nan 0.000 0.435 431 N N -0.004 118.661 118.700 -0.058 0.000 2.244 431 N HA -0.083 4.653 4.740 -0.006 0.000 0.183 431 N C 1.813 177.263 175.510 -0.100 0.000 1.016 431 N CA 1.338 54.355 53.050 -0.055 0.000 0.866 431 N CB -0.356 38.120 38.487 -0.019 0.000 0.980 431 N HN 0.515 nan 8.380 nan 0.000 0.430 432 A N 0.315 123.024 122.820 -0.186 0.000 1.873 432 A HA -0.058 4.258 4.320 -0.006 0.000 0.215 432 A C 2.391 179.906 177.584 -0.116 0.000 1.186 432 A CA 1.255 53.178 52.037 -0.190 0.000 0.616 432 A CB -0.726 18.114 19.000 -0.265 0.000 0.823 432 A HN 0.095 nan 8.150 nan 0.000 0.442 433 V N -0.274 119.582 119.914 -0.097 0.000 2.427 433 V HA -0.197 3.920 4.120 -0.006 0.000 0.248 433 V C 2.694 178.766 176.094 -0.037 0.000 1.051 433 V CA 2.352 64.611 62.300 -0.069 0.000 1.048 433 V CB -1.226 30.560 31.823 -0.062 0.000 0.666 433 V HN 0.589 nan 8.190 nan 0.000 0.456 434 T N -0.463 114.074 114.554 -0.029 0.000 2.746 434 T HA -0.200 4.146 4.350 -0.006 0.000 0.267 434 T C 1.711 176.418 174.700 0.013 0.000 1.039 434 T CA 1.649 63.746 62.100 -0.004 0.000 1.142 434 T CB -0.373 68.494 68.868 -0.001 0.000 0.866 434 T HN 0.469 nan 8.240 nan 0.000 0.444 435 D N 1.095 121.494 120.400 -0.001 0.000 2.149 435 D HA -0.041 4.595 4.640 -0.006 0.000 0.198 435 D C 2.317 178.655 176.300 0.064 0.000 0.990 435 D CA 1.156 55.170 54.000 0.023 0.000 0.839 435 D CB -0.216 40.578 40.800 -0.010 0.000 0.948 435 D HN 0.411 nan 8.370 nan 0.000 0.460 436 A N 0.824 123.660 122.820 0.026 0.000 1.898 436 A HA -0.132 4.184 4.320 -0.006 0.000 0.216 436 A C 2.150 179.834 177.584 0.168 0.000 1.181 436 A CA 0.805 52.882 52.037 0.066 0.000 0.620 436 A CB -0.590 18.395 19.000 -0.024 0.000 0.819 436 A HN 0.232 nan 8.150 nan 0.000 0.442 437 L N 0.032 121.308 121.223 0.087 0.000 2.046 437 L HA -0.092 4.245 4.340 -0.006 0.000 0.208 437 L C 2.336 179.263 176.870 0.095 0.000 1.077 437 L CA 1.848 56.734 54.840 0.076 0.000 0.747 437 L CB -0.587 41.491 42.059 0.032 0.000 0.896 437 L HN 0.144 nan 8.230 nan 0.000 0.432 438 V N -1.262 118.711 119.914 0.099 0.000 2.343 438 V HA -0.301 3.816 4.120 -0.006 0.000 0.247 438 V C 2.169 178.335 176.094 0.120 0.000 1.051 438 V CA 2.007 64.359 62.300 0.088 0.000 1.036 438 V CB -1.006 30.865 31.823 0.080 0.000 0.654 438 V HN 0.773 nan 8.190 nan 0.000 0.451 439 W N 0.464 121.756 121.300 -0.013 0.000 2.358 439 W HA -0.189 4.468 4.660 -0.005 0.000 0.303 439 W C 2.277 178.792 176.519 -0.008 0.000 1.208 439 W CA 2.058 59.397 57.345 -0.010 0.000 1.274 439 W CB -0.374 29.077 29.460 -0.015 0.000 1.138 439 W HN 0.034 nan 8.180 nan 0.000 0.515 440 V N 1.405 121.388 119.914 0.115 0.000 2.295 440 V HA -0.346 3.771 4.120 -0.006 0.000 0.246 440 V C 2.249 178.243 176.094 -0.167 0.000 1.049 440 V CA 2.277 64.521 62.300 -0.094 0.000 1.024 440 V CB -0.925 30.948 31.823 0.082 0.000 0.648 440 V HN 0.220 nan 8.190 nan 0.000 0.447 441 I N 0.458 120.986 120.570 -0.071 0.000 2.286 441 I HA -0.243 3.923 4.170 -0.006 0.000 0.248 441 I C 2.626 178.679 176.117 -0.106 0.000 1.115 441 I CA 1.460 62.722 61.300 -0.062 0.000 1.392 441 I CB -0.620 37.369 38.000 -0.017 0.000 1.065 441 I HN 0.299 nan 8.210 nan 0.000 0.418 442 A N 0.545 123.280 122.820 -0.142 0.000 1.933 442 A HA -0.228 4.089 4.320 -0.006 0.000 0.218 442 A C 2.286 179.737 177.584 -0.222 0.000 1.175 442 A CA 1.478 53.422 52.037 -0.156 0.000 0.628 442 A CB -0.449 18.463 19.000 -0.146 0.000 0.814 442 A HN 0.305 nan 8.150 nan 0.000 0.444 443 K N 0.560 120.741 120.400 -0.365 0.000 2.574 443 K HA -0.065 4.252 4.320 -0.006 0.000 0.193 443 K C 1.899 178.374 176.600 -0.208 0.000 1.035 443 K CA 0.979 57.044 56.287 -0.368 0.000 0.982 443 K CB -0.106 32.027 32.500 -0.612 0.000 0.795 443 K HN 0.669 nan 8.250 nan 0.000 0.491 444 S N -1.495 114.114 115.700 -0.151 0.000 2.436 444 S HA 0.051 4.518 4.470 -0.006 0.000 0.228 444 S C 1.581 176.140 174.600 -0.069 0.000 1.014 444 S CA 0.723 58.871 58.200 -0.087 0.000 0.950 444 S CB 0.114 63.281 63.200 -0.056 0.000 0.784 444 S HN 0.438 nan 8.310 nan 0.000 0.504 445 G N 1.815 110.568 108.800 -0.079 0.000 2.213 445 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.236 445 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.236 445 G C 0.249 175.125 174.900 -0.040 0.000 0.991 445 G CA -0.045 45.020 45.100 -0.058 0.000 0.629 445 G HN 1.053 nan 8.290 nan 0.000 0.517 446 I N 1.186 121.735 120.570 -0.035 0.000 3.045 446 I HA 0.493 4.659 4.170 -0.006 0.000 0.288 446 I C 1.154 177.258 176.117 -0.022 0.000 1.238 446 I CA -0.025 61.261 61.300 -0.023 0.000 1.396 446 I CB 0.391 38.381 38.000 -0.018 0.000 1.355 446 I HN 0.581 nan 8.210 nan 0.000 0.601 447 S N 2.819 118.510 115.700 -0.015 0.000 2.563 447 S HA -0.047 4.419 4.470 -0.006 0.000 0.284 447 S C 1.301 175.895 174.600 -0.011 0.000 1.331 447 S CA 0.107 58.300 58.200 -0.012 0.000 1.047 447 S CB 1.279 64.474 63.200 -0.008 0.000 0.859 447 S HN 0.908 nan 8.310 nan 0.000 0.514 448 S N 1.420 117.115 115.700 -0.009 0.000 2.380 448 S HA -0.231 4.236 4.470 -0.006 0.000 0.229 448 S C 1.958 176.556 174.600 -0.003 0.000 1.043 448 S CA 1.748 59.944 58.200 -0.006 0.000 1.038 448 S CB -0.658 62.541 63.200 -0.002 0.000 0.872 448 S HN 0.781 nan 8.310 nan 0.000 0.456 449 Q N -0.014 119.784 119.800 -0.003 0.000 2.119 449 Q HA -0.024 4.313 4.340 -0.006 0.000 0.201 449 Q C 2.271 178.270 176.000 -0.002 0.000 0.972 449 Q CA 1.210 57.012 55.803 -0.002 0.000 0.847 449 Q CB -0.402 28.335 28.738 -0.002 0.000 0.903 449 Q HN 0.590 nan 8.270 nan 0.000 0.433 450 Q N 0.028 119.825 119.800 -0.004 0.000 2.297 450 Q HA -0.066 4.270 4.340 -0.006 0.000 0.204 450 Q C 1.853 177.851 176.000 -0.004 0.000 0.962 450 Q CA 0.797 56.597 55.803 -0.004 0.000 0.879 450 Q CB 0.047 28.781 28.738 -0.006 0.000 0.947 450 Q HN 0.511 nan 8.270 nan 0.000 0.462 451 Q N -0.464 119.333 119.800 -0.006 0.000 2.083 451 Q HA -0.038 4.298 4.340 -0.006 0.000 0.198 451 Q C 2.173 178.174 176.000 0.001 0.000 0.969 451 Q CA 1.235 57.035 55.803 -0.005 0.000 0.838 451 Q CB 0.111 28.843 28.738 -0.010 0.000 0.900 451 Q HN 0.211 nan 8.270 nan 0.000 0.436 452 S N 0.566 116.267 115.700 0.002 0.000 2.368 452 S HA -0.150 4.317 4.470 -0.006 0.000 0.225 452 S C 1.813 176.415 174.600 0.003 0.000 1.030 452 S CA 1.115 59.318 58.200 0.005 0.000 0.999 452 S CB -0.111 63.092 63.200 0.004 0.000 0.844 452 S HN 0.216 nan 8.310 nan 0.000 0.459 453 M N 1.381 120.982 119.600 0.001 0.000 2.175 453 M HA 0.019 4.495 4.480 -0.006 0.000 0.264 453 M C 1.994 178.294 176.300 -0.001 0.000 1.063 453 M CA 1.287 56.586 55.300 -0.002 0.000 1.119 453 M CB -0.384 32.214 32.600 -0.003 0.000 1.377 453 M HN 0.197 nan 8.290 nan 0.000 0.415 454 R N -0.468 120.034 120.500 0.004 0.000 2.075 454 R HA -0.153 4.184 4.340 -0.006 0.000 0.232 454 R C 2.019 178.328 176.300 0.015 0.000 1.126 454 R CA 1.461 57.567 56.100 0.010 0.000 0.963 454 R CB -0.614 29.694 30.300 0.013 0.000 0.858 454 R HN 0.357 nan 8.270 nan 0.000 0.435 455 L N 0.919 122.150 121.223 0.014 0.000 2.012 455 L HA -0.081 4.255 4.340 -0.006 0.000 0.210 455 L C 2.285 179.163 176.870 0.013 0.000 1.073 455 L CA 2.249 57.100 54.840 0.018 0.000 0.748 455 L CB -0.853 41.216 42.059 0.016 0.000 0.891 455 L HN 0.300 nan 8.230 nan 0.000 0.431 456 A N -0.413 122.410 122.820 0.005 0.000 1.877 456 A HA -0.220 4.096 4.320 -0.006 0.000 0.216 456 A C 2.107 179.681 177.584 -0.017 0.000 1.186 456 A CA 1.834 53.869 52.037 -0.003 0.000 0.620 456 A CB -0.848 18.149 19.000 -0.005 0.000 0.822 456 A HN 0.619 nan 8.150 nan 0.000 0.443 457 N N 0.167 118.855 118.700 -0.020 0.000 2.104 457 N HA -0.117 4.620 4.740 -0.006 0.000 0.190 457 N C 1.704 177.180 175.510 -0.056 0.000 1.024 457 N CA 1.401 54.424 53.050 -0.045 0.000 0.853 457 N CB -0.491 37.975 38.487 -0.036 0.000 1.008 457 N HN 0.518 nan 8.380 nan 0.000 0.424 458 L N 0.651 121.875 121.223 0.001 0.000 2.005 458 L HA -0.078 4.259 4.340 -0.006 0.000 0.207 458 L C 2.257 179.152 176.870 0.043 0.000 1.072 458 L CA 0.820 55.695 54.840 0.059 0.000 0.744 458 L CB -0.440 41.682 42.059 0.105 0.000 0.895 458 L HN 0.110 nan 8.230 nan 0.000 0.433 459 L N -1.022 120.215 121.223 0.023 0.000 2.141 459 L HA -0.208 4.128 4.340 -0.006 0.000 0.209 459 L C 2.550 179.411 176.870 -0.015 0.000 1.094 459 L CA 1.064 55.915 54.840 0.019 0.000 0.763 459 L CB -0.359 41.711 42.059 0.018 0.000 0.908 459 L HN 0.349 nan 8.230 nan 0.000 0.437 460 M N -0.583 118.984 119.600 -0.055 0.000 2.460 460 M HA -0.161 4.315 4.480 -0.006 0.000 0.263 460 M C 1.854 178.029 176.300 -0.208 0.000 1.071 460 M CA 1.293 56.537 55.300 -0.094 0.000 1.096 460 M CB -0.073 32.467 32.600 -0.100 0.000 1.408 460 M HN 0.296 nan 8.290 nan 0.000 0.463 461 L N -0.557 120.521 121.223 -0.240 0.000 2.492 461 L HA -0.048 4.288 4.340 -0.006 0.000 0.223 461 L C 1.948 178.765 176.870 -0.089 0.000 1.132 461 L CA 0.119 54.730 54.840 -0.382 0.000 0.850 461 L CB -0.268 41.480 42.059 -0.519 0.000 0.966 461 L HN 0.338 nan 8.230 nan 0.000 0.454 462 L N -1.030 120.202 121.223 0.016 0.000 2.191 462 L HA -0.163 4.173 4.340 -0.006 0.000 0.212 462 L C 2.599 179.530 176.870 0.101 0.000 1.103 462 L CA 0.767 55.658 54.840 0.084 0.000 0.769 462 L CB -0.424 41.677 42.059 0.070 0.000 0.908 462 L HN 0.208 nan 8.230 nan 0.000 0.438 463 S N -1.271 114.491 115.700 0.104 0.000 2.368 463 S HA -0.180 4.287 4.470 -0.006 0.000 0.225 463 S C 1.794 176.546 174.600 0.252 0.000 1.030 463 S CA 1.030 59.330 58.200 0.167 0.000 0.999 463 S CB -0.396 62.916 63.200 0.186 0.000 0.844 463 S HN 0.555 nan 8.310 nan 0.000 0.459 464 H N -0.092 118.995 119.070 0.028 0.000 2.423 464 H HA 0.010 4.562 4.556 -0.006 0.000 0.297 464 H C 2.079 177.465 175.328 0.097 0.000 1.075 464 H CA 1.206 57.279 56.048 0.042 0.000 1.342 464 H CB -0.006 29.747 29.762 -0.015 0.000 1.395 464 H HN 0.220 nan 8.280 nan 0.000 0.530 465 V N 1.032 121.080 119.914 0.225 0.000 2.379 465 V HA -0.205 3.911 4.120 -0.006 0.000 0.245 465 V C 2.484 178.643 176.094 0.107 0.000 1.044 465 V CA 1.693 64.090 62.300 0.162 0.000 1.036 465 V CB -0.392 31.526 31.823 0.160 0.000 0.664 465 V HN 0.229 nan 8.190 nan 0.000 0.453 466 R N -0.149 120.417 120.500 0.110 0.000 2.096 466 R HA -0.185 4.151 4.340 -0.006 0.000 0.235 466 R C 2.370 178.712 176.300 0.070 0.000 1.127 466 R CA 1.812 57.952 56.100 0.067 0.000 0.968 466 R CB -0.894 29.451 30.300 0.075 0.000 0.861 466 R HN 0.687 nan 8.270 nan 0.000 0.440 467 H N -0.390 118.694 119.070 0.022 0.000 2.293 467 H HA -0.054 4.498 4.556 -0.006 0.000 0.300 467 H C 1.583 176.907 175.328 -0.006 0.000 1.082 467 H CA 1.900 57.948 56.048 -0.000 0.000 1.308 467 H CB -0.065 29.687 29.762 -0.018 0.000 1.375 467 H HN 0.350 nan 8.280 nan 0.000 0.495 468 A N 0.219 123.078 122.820 0.066 0.000 1.940 468 A HA -0.204 4.112 4.320 -0.006 0.000 0.219 468 A C 2.764 180.311 177.584 -0.061 0.000 1.176 468 A CA 1.968 54.009 52.037 0.005 0.000 0.631 468 A CB -0.950 18.090 19.000 0.067 0.000 0.814 468 A HN 0.544 nan 8.150 nan 0.000 0.446 469 S N 0.106 115.765 115.700 -0.068 0.000 2.356 469 S HA -0.235 4.231 4.470 -0.006 0.000 0.223 469 S C 1.834 176.338 174.600 -0.160 0.000 1.032 469 S CA 1.785 59.904 58.200 -0.136 0.000 1.005 469 S CB -0.745 62.366 63.200 -0.147 0.000 0.867 469 S HN 0.764 nan 8.310 nan 0.000 0.449 470 N N 0.558 119.170 118.700 -0.147 0.000 2.069 470 N HA -0.108 4.629 4.740 -0.006 0.000 0.191 470 N C 1.819 177.249 175.510 -0.134 0.000 1.031 470 N CA 1.333 54.297 53.050 -0.143 0.000 0.852 470 N CB -0.093 38.300 38.487 -0.157 0.000 1.018 470 N HN 0.280 nan 8.380 nan 0.000 0.423 471 K N 0.723 121.017 120.400 -0.176 0.000 2.057 471 K HA -0.036 4.281 4.320 -0.006 0.000 0.206 471 K C 2.174 178.758 176.600 -0.026 0.000 1.050 471 K CA 0.984 57.205 56.287 -0.111 0.000 0.935 471 K CB -0.919 31.498 32.500 -0.138 0.000 0.715 471 K HN 0.258 nan 8.250 nan 0.000 0.439 472 G N 1.291 110.065 108.800 -0.043 0.000 2.446 472 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.217 472 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.217 472 G C 1.647 176.567 174.900 0.034 0.000 1.168 472 G CA 0.893 45.993 45.100 -0.001 0.000 0.771 472 G HN 0.193 nan 8.290 nan 0.000 0.551 473 M N -0.003 119.572 119.600 -0.042 0.000 2.175 473 M HA 0.004 4.481 4.480 -0.006 0.000 0.264 473 M C 2.450 178.781 176.300 0.051 0.000 1.063 473 M CA 1.021 56.323 55.300 0.003 0.000 1.119 473 M CB -0.206 32.354 32.600 -0.068 0.000 1.377 473 M HN 0.204 nan 8.290 nan 0.000 0.415 474 E N 0.323 120.539 120.200 0.026 0.000 2.077 474 E HA -0.260 4.087 4.350 -0.006 0.000 0.193 474 E C 1.876 178.502 176.600 0.044 0.000 0.989 474 E CA 1.494 57.908 56.400 0.024 0.000 0.800 474 E CB -0.408 29.294 29.700 0.002 0.000 0.746 474 E HN 0.553 nan 8.360 nan 0.000 0.452 475 H N 0.404 119.465 119.070 -0.016 0.000 2.387 475 H HA -0.122 4.430 4.556 -0.005 0.000 0.299 475 H C 2.275 177.604 175.328 0.000 0.000 1.090 475 H CA 1.520 57.560 56.048 -0.013 0.000 1.332 475 H CB -0.026 29.727 29.762 -0.013 0.000 1.386 475 H HN 0.199 nan 8.280 nan 0.000 0.516 476 L N 0.864 122.165 121.223 0.130 0.000 2.056 476 L HA -0.107 4.230 4.340 -0.006 0.000 0.207 476 L C 2.513 179.385 176.870 0.004 0.000 1.078 476 L CA 1.236 56.132 54.840 0.093 0.000 0.749 476 L CB -0.995 41.168 42.059 0.173 0.000 0.901 476 L HN 0.273 nan 8.230 nan 0.000 0.433 477 L N -0.056 121.175 121.223 0.013 0.000 2.046 477 L HA -0.221 4.115 4.340 -0.006 0.000 0.208 477 L C 2.284 179.119 176.870 -0.058 0.000 1.077 477 L CA 2.107 56.941 54.840 -0.010 0.000 0.747 477 L CB -1.026 41.039 42.059 0.011 0.000 0.896 477 L HN 0.575 nan 8.230 nan 0.000 0.432 478 N N -1.058 117.585 118.700 -0.094 0.000 2.043 478 N HA -0.246 4.490 4.740 -0.006 0.000 0.193 478 N C 1.839 177.254 175.510 -0.158 0.000 1.037 478 N CA 1.791 54.761 53.050 -0.134 0.000 0.851 478 N CB -0.031 38.339 38.487 -0.194 0.000 1.027 478 N HN 0.287 nan 8.380 nan 0.000 0.422 479 M N 1.328 120.797 119.600 -0.218 0.000 2.159 479 M HA -0.150 4.327 4.480 -0.006 0.000 0.263 479 M C 2.182 178.418 176.300 -0.107 0.000 1.063 479 M CA 1.278 56.473 55.300 -0.175 0.000 1.110 479 M CB -1.050 31.448 32.600 -0.170 0.000 1.374 479 M HN 0.244 nan 8.290 nan 0.000 0.411 480 K N 0.018 120.361 120.400 -0.095 0.000 2.002 480 K HA -0.152 4.164 4.320 -0.006 0.000 0.209 480 K C 2.093 178.644 176.600 -0.082 0.000 1.048 480 K CA 1.861 58.089 56.287 -0.099 0.000 0.930 480 K CB -0.087 32.349 32.500 -0.106 0.000 0.714 480 K HN 0.326 nan 8.250 nan 0.000 0.438 481 C N 1.133 120.392 119.300 -0.068 0.000 2.422 481 C HA -0.019 4.437 4.460 -0.006 0.000 0.279 481 C C 2.310 177.273 174.990 -0.045 0.000 1.305 481 C CA 0.713 59.701 59.018 -0.049 0.000 1.757 481 C CB -0.625 27.090 27.740 -0.042 0.000 1.962 481 C HN 0.467 nan 8.230 nan 0.000 0.499 482 K N 0.618 120.983 120.400 -0.058 0.000 2.439 482 K HA 0.021 4.337 4.320 -0.006 0.000 0.197 482 K C 0.692 177.269 176.600 -0.040 0.000 1.041 482 K CA 0.425 56.682 56.287 -0.050 0.000 0.970 482 K CB -0.569 31.891 32.500 -0.067 0.000 0.773 482 K HN 0.603 nan 8.250 nan 0.000 0.479 483 N N -1.601 117.073 118.700 -0.043 0.000 2.782 483 N HA -0.196 4.541 4.740 -0.006 0.000 0.251 483 N C 0.337 175.830 175.510 -0.028 0.000 1.101 483 N CA 0.305 53.337 53.050 -0.031 0.000 0.764 483 N CB -1.359 37.121 38.487 -0.012 0.000 1.122 483 N HN -0.085 nan 8.380 nan 0.000 0.561 484 V N -0.605 119.285 119.914 -0.040 0.000 2.515 484 V HA -0.017 4.099 4.120 -0.006 0.000 0.250 484 V C 0.979 177.059 176.094 -0.022 0.000 1.058 484 V CA 1.706 63.987 62.300 -0.032 0.000 1.064 484 V CB 0.286 32.080 31.823 -0.048 0.000 0.675 484 V HN 0.344 nan 8.190 nan 0.000 0.461 485 V N 0.460 120.354 119.914 -0.035 0.000 3.048 485 V HA 0.487 4.604 4.120 -0.006 0.000 0.303 485 V C -2.781 173.276 176.094 -0.061 0.000 1.214 485 V CA -1.758 60.526 62.300 -0.028 0.000 0.984 485 V CB 2.875 34.686 31.823 -0.020 0.000 1.054 485 V HN 0.159 nan 8.190 nan 0.000 0.430 486 P HA 0.383 nan 4.420 nan 0.000 0.281 486 P C -1.257 175.908 177.300 -0.226 0.000 1.252 486 P CA -0.119 62.913 63.100 -0.113 0.000 0.778 486 P CB 1.551 33.314 31.700 0.106 0.000 0.895 487 V N 5.301 124.886 119.914 -0.548 0.000 2.409 487 V HA 0.389 4.505 4.120 -0.006 0.000 0.290 487 V C -0.717 174.986 176.094 -0.651 0.000 1.017 487 V CA -0.241 61.815 62.300 -0.407 0.000 0.841 487 V CB 0.564 32.237 31.823 -0.249 0.000 1.003 487 V HN 0.502 nan 8.190 nan 0.000 0.426 488 Y N 0.755 121.045 120.300 -0.018 0.000 2.818 488 Y HA 0.513 5.060 4.550 -0.006 0.000 0.322 488 Y C 0.802 176.679 175.900 -0.038 0.000 1.323 488 Y CA -0.816 57.270 58.100 -0.023 0.000 1.090 488 Y CB 0.751 39.201 38.460 -0.016 0.000 1.328 488 Y HN 0.622 nan 8.280 nan 0.000 0.482 489 D N -0.510 119.997 120.400 0.178 0.000 3.417 489 D HA -0.348 4.289 4.640 -0.006 0.000 0.163 489 D C 1.477 177.776 176.300 -0.002 0.000 1.070 489 D CA 1.521 55.558 54.000 0.061 0.000 1.047 489 D CB -0.548 40.279 40.800 0.044 0.000 0.514 489 D HN 0.552 nan 8.370 nan 0.000 0.532 490 L N 0.181 121.383 121.223 -0.035 0.000 1.956 490 L HA -0.231 4.106 4.340 -0.006 0.000 0.216 490 L C 2.897 179.664 176.870 -0.173 0.000 1.073 490 L CA 1.876 56.660 54.840 -0.093 0.000 0.762 490 L CB -0.489 41.514 42.059 -0.094 0.000 0.889 490 L HN 0.428 nan 8.230 nan 0.000 0.433 491 L N -0.142 120.977 121.223 -0.173 0.000 2.021 491 L HA -0.284 4.053 4.340 -0.006 0.000 0.215 491 L C 2.364 179.098 176.870 -0.228 0.000 1.074 491 L CA 1.948 56.634 54.840 -0.256 0.000 0.760 491 L CB -0.832 41.143 42.059 -0.140 0.000 0.889 491 L HN 0.306 nan 8.230 nan 0.000 0.433 492 L N -0.485 120.669 121.223 -0.116 0.000 2.046 492 L HA -0.196 4.140 4.340 -0.006 0.000 0.208 492 L C 2.421 179.254 176.870 -0.062 0.000 1.077 492 L CA 1.821 56.618 54.840 -0.072 0.000 0.747 492 L CB -0.797 41.249 42.059 -0.022 0.000 0.896 492 L HN 0.413 nan 8.230 nan 0.000 0.432 493 E N -1.129 119.029 120.200 -0.071 0.000 2.085 493 E HA -0.235 4.111 4.350 -0.006 0.000 0.194 493 E C 2.087 178.635 176.600 -0.087 0.000 0.994 493 E CA 1.559 57.926 56.400 -0.055 0.000 0.801 493 E CB -0.079 29.591 29.700 -0.050 0.000 0.743 493 E HN 0.435 nan 8.360 nan 0.000 0.453 494 M N 0.144 119.603 119.600 -0.236 0.000 2.175 494 M HA -0.110 4.366 4.480 -0.006 0.000 0.264 494 M C 2.351 178.622 176.300 -0.047 0.000 1.063 494 M CA 1.065 56.128 55.300 -0.395 0.000 1.119 494 M CB -0.852 31.029 32.600 -1.198 0.000 1.377 494 M HN 0.206 nan 8.290 nan 0.000 0.415 495 L N 0.452 121.668 121.223 -0.011 0.000 2.017 495 L HA -0.261 4.075 4.340 -0.006 0.000 0.208 495 L C 2.172 179.152 176.870 0.182 0.000 1.073 495 L CA 1.331 56.313 54.840 0.238 0.000 0.745 495 L CB -0.403 41.733 42.059 0.129 0.000 0.894 495 L HN 0.358 nan 8.230 nan 0.000 0.432 496 N N 0.114 118.869 118.700 0.091 0.000 2.216 496 N HA -0.034 4.702 4.740 -0.006 0.000 0.183 496 N C 0.964 176.528 175.510 0.090 0.000 1.017 496 N CA 0.893 53.988 53.050 0.075 0.000 0.861 496 N CB -0.350 38.163 38.487 0.042 0.000 0.986 496 N HN 0.381 nan 8.380 nan 0.000 0.428 497 A N 0.000 122.880 122.820 0.101 0.000 2.254 497 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 497 A CA 0.000 52.103 52.037 0.109 0.000 0.836 497 A CB 0.000 19.103 19.000 0.172 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486