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 1v8x_1_B DATA FIRST_RESID 307 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGKGL 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 307 G HA2 0.000 nan 3.960 nan 0.000 0.244 307 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 307 G C 0.000 174.888 174.900 -0.020 0.000 0.946 307 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 308 L N 1.520 122.726 121.223 -0.029 0.000 2.079 308 L HA 0.091 4.433 4.340 0.003 0.000 0.210 308 L C 2.934 179.764 176.870 -0.066 0.000 1.081 308 L CA 3.441 58.254 54.840 -0.045 0.000 0.752 308 L CB -0.521 41.510 42.059 -0.047 0.000 0.896 308 L HN 0.883 nan 8.230 nan 0.000 0.433 309 A N -1.407 121.390 122.820 -0.039 0.000 1.902 309 A HA -0.156 4.166 4.320 0.003 0.000 0.217 309 A C 2.276 179.858 177.584 -0.004 0.000 1.181 309 A CA 2.013 54.041 52.037 -0.014 0.000 0.623 309 A CB -1.026 18.006 19.000 0.055 0.000 0.818 309 A HN 0.291 nan 8.150 nan 0.000 0.443 310 V N -0.223 119.692 119.914 0.002 0.000 2.379 310 V HA -0.220 3.902 4.120 0.003 0.000 0.245 310 V C 2.492 178.583 176.094 -0.005 0.000 1.044 310 V CA 2.219 64.525 62.300 0.010 0.000 1.036 310 V CB -0.552 31.276 31.823 0.009 0.000 0.664 310 V HN 0.786 nan 8.190 nan 0.000 0.453 311 E N -0.113 120.072 120.200 -0.024 0.000 2.106 311 E HA -0.181 4.171 4.350 0.003 0.000 0.192 311 E C 2.244 178.817 176.600 -0.045 0.000 0.984 311 E CA 0.983 57.366 56.400 -0.028 0.000 0.806 311 E CB -0.077 29.607 29.700 -0.027 0.000 0.750 311 E HN 0.541 nan 8.360 nan 0.000 0.458 312 L N 0.840 122.000 121.223 -0.105 0.000 2.017 312 L HA -0.201 4.141 4.340 0.003 0.000 0.208 312 L C 2.763 179.624 176.870 -0.015 0.000 1.073 312 L CA 1.506 56.235 54.840 -0.185 0.000 0.745 312 L CB -0.338 41.339 42.059 -0.635 0.000 0.894 312 L HN 0.119 nan 8.230 nan 0.000 0.432 313 K N -0.273 120.159 120.400 0.054 0.000 2.002 313 K HA -0.233 4.089 4.320 0.003 0.000 0.209 313 K C 2.118 178.750 176.600 0.053 0.000 1.048 313 K CA 1.633 58.006 56.287 0.143 0.000 0.930 313 K CB -0.040 32.533 32.500 0.123 0.000 0.714 313 K HN 0.352 nan 8.250 nan 0.000 0.438 314 Q N 0.012 119.824 119.800 0.020 0.000 2.084 314 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 314 Q C 2.123 178.116 176.000 -0.013 0.000 0.978 314 Q CA 1.917 57.720 55.803 -0.000 0.000 0.844 314 Q CB -0.032 28.705 28.738 -0.001 0.000 0.898 314 Q HN 0.438 nan 8.270 nan 0.000 0.426 315 S N -0.243 115.450 115.700 -0.011 0.000 2.489 315 S HA -0.056 4.416 4.470 0.003 0.000 0.228 315 S C 1.822 176.399 174.600 -0.039 0.000 0.995 315 S CA 1.091 59.280 58.200 -0.019 0.000 0.934 315 S CB -0.165 63.027 63.200 -0.013 0.000 0.771 315 S HN 0.433 nan 8.310 nan 0.000 0.522 316 T N -2.324 112.202 114.554 -0.048 0.000 3.054 316 T HA 0.607 4.959 4.350 0.003 0.000 0.255 316 T C 1.686 176.205 174.700 -0.300 0.000 1.035 316 T CA 0.253 62.236 62.100 -0.196 0.000 0.941 316 T CB 0.176 68.961 68.868 -0.138 0.000 1.026 316 T HN 0.387 nan 8.240 nan 0.000 0.533 317 A N 2.083 124.823 122.820 -0.135 0.000 1.908 317 A HA -0.175 4.147 4.320 0.003 0.000 0.218 317 A C 2.415 179.953 177.584 -0.077 0.000 1.181 317 A CA 1.838 53.819 52.037 -0.094 0.000 0.627 317 A CB -0.871 18.104 19.000 -0.042 0.000 0.818 317 A HN 0.623 nan 8.150 nan 0.000 0.445 318 Q N -0.580 119.174 119.800 -0.077 0.000 2.124 318 Q HA -0.096 4.246 4.340 0.003 0.000 0.202 318 Q C 2.095 178.057 176.000 -0.063 0.000 0.977 318 Q CA 1.596 57.375 55.803 -0.040 0.000 0.850 318 Q CB -0.344 28.378 28.738 -0.028 0.000 0.901 318 Q HN 0.583 nan 8.270 nan 0.000 0.429 319 A N 0.557 123.274 122.820 -0.172 0.000 1.930 319 A HA -0.213 4.109 4.320 0.003 0.000 0.217 319 A C 2.039 179.464 177.584 -0.266 0.000 1.175 319 A CA 1.408 53.319 52.037 -0.211 0.000 0.627 319 A CB -0.972 17.847 19.000 -0.303 0.000 0.815 319 A HN 0.633 nan 8.150 nan 0.000 0.443 320 H N -0.109 118.636 119.070 -0.542 0.000 2.321 320 H HA -0.162 4.397 4.556 0.005 0.000 0.300 320 H C 2.060 177.370 175.328 -0.030 0.000 1.087 320 H CA 2.135 58.046 56.048 -0.229 0.000 1.319 320 H CB -0.050 29.595 29.762 -0.194 0.000 1.379 320 H HN 0.576 nan 8.280 nan 0.000 0.501 321 E N 0.814 121.086 120.200 0.119 0.000 2.077 321 E HA -0.131 4.221 4.350 0.003 0.000 0.193 321 E C 2.361 179.024 176.600 0.104 0.000 0.989 321 E CA 1.436 57.939 56.400 0.173 0.000 0.800 321 E CB 0.022 29.833 29.700 0.185 0.000 0.746 321 E HN 0.384 nan 8.360 nan 0.000 0.452 322 K N -0.271 120.155 120.400 0.043 0.000 2.097 322 K HA -0.080 4.242 4.320 0.003 0.000 0.205 322 K C 2.134 178.601 176.600 -0.222 0.000 1.050 322 K CA 0.977 57.278 56.287 0.023 0.000 0.938 322 K CB -0.158 32.413 32.500 0.119 0.000 0.718 322 K HN 0.200 nan 8.250 nan 0.000 0.442 323 A N 1.664 124.341 122.820 -0.238 0.000 1.841 323 A HA -0.229 4.093 4.320 0.003 0.000 0.214 323 A C 2.089 179.627 177.584 -0.077 0.000 1.195 323 A CA 1.687 53.596 52.037 -0.214 0.000 0.611 323 A CB -0.578 18.432 19.000 0.016 0.000 0.835 323 A HN 0.419 nan 8.150 nan 0.000 0.443 324 E N -0.906 119.163 120.200 -0.218 0.000 2.097 324 E HA -0.261 4.091 4.350 0.003 0.000 0.196 324 E C 1.115 177.459 176.600 -0.427 0.000 1.000 324 E CA 1.459 57.645 56.400 -0.356 0.000 0.804 324 E CB -0.194 29.203 29.700 -0.505 0.000 0.740 324 E HN 0.742 nan 8.360 nan 0.000 0.454 325 H N 0.288 119.326 119.070 -0.053 0.000 2.517 325 H HA 0.134 4.692 4.556 0.003 0.000 0.282 325 H C 0.454 175.772 175.328 -0.015 0.000 1.023 325 H CA 0.530 56.560 56.048 -0.030 0.000 1.169 325 H CB 0.036 29.796 29.762 -0.004 0.000 1.454 325 H HN 0.115 nan 8.280 nan 0.000 0.556 326 S N 0.134 115.846 115.700 0.020 0.000 2.566 326 S HA -0.047 4.425 4.470 0.003 0.000 0.280 326 S C 1.496 176.152 174.600 0.093 0.000 1.343 326 S CA 0.100 58.359 58.200 0.099 0.000 1.036 326 S CB 1.242 64.523 63.200 0.135 0.000 0.866 326 S HN 0.179 nan 8.310 nan 0.000 0.526 327 T N 1.657 116.298 114.554 0.146 0.000 2.746 327 T HA -0.090 4.262 4.350 0.003 0.000 0.267 327 T C 1.183 175.930 174.700 0.079 0.000 1.039 327 T CA 1.760 63.923 62.100 0.105 0.000 1.142 327 T CB -0.602 68.341 68.868 0.124 0.000 0.866 327 T HN 0.643 nan 8.240 nan 0.000 0.444 328 F N 1.242 121.192 119.950 -0.000 0.000 2.075 328 F HA -0.053 4.476 4.527 0.003 0.000 0.297 328 F C 2.271 177.970 175.800 -0.168 0.000 1.113 328 F CA 1.284 59.254 58.000 -0.050 0.000 1.218 328 F CB -0.338 38.663 39.000 0.002 0.000 0.984 328 F HN -0.000 nan 8.300 nan 0.000 0.472 329 M N 0.597 119.979 119.600 -0.363 0.000 2.175 329 M HA -0.119 4.363 4.480 0.003 0.000 0.264 329 M C 2.492 178.575 176.300 -0.362 0.000 1.063 329 M CA 1.943 56.898 55.300 -0.574 0.000 1.119 329 M CB -0.819 31.338 32.600 -0.739 0.000 1.377 329 M HN 0.311 nan 8.290 nan 0.000 0.415 330 S N -0.812 114.758 115.700 -0.217 0.000 2.368 330 S HA -0.132 4.340 4.470 0.003 0.000 0.224 330 S C 1.718 176.222 174.600 -0.160 0.000 1.029 330 S CA 1.377 59.499 58.200 -0.130 0.000 0.988 330 S CB -0.809 62.382 63.200 -0.016 0.000 0.838 330 S HN 0.421 nan 8.310 nan 0.000 0.462 331 D N 1.513 121.801 120.400 -0.185 0.000 2.117 331 D HA -0.018 4.625 4.640 0.003 0.000 0.197 331 D C 1.860 178.023 176.300 -0.228 0.000 0.987 331 D CA 0.829 54.721 54.000 -0.181 0.000 0.829 331 D CB -0.522 40.183 40.800 -0.158 0.000 0.961 331 D HN 0.328 nan 8.370 nan 0.000 0.460 332 L N 0.340 121.343 121.223 -0.366 0.000 1.994 332 L HA -0.083 4.260 4.340 0.003 0.000 0.208 332 L C 2.173 178.971 176.870 -0.121 0.000 1.071 332 L CA 1.396 56.079 54.840 -0.262 0.000 0.745 332 L CB -0.518 41.255 42.059 -0.477 0.000 0.892 332 L HN 0.005 nan 8.230 nan 0.000 0.431 333 L N -0.717 120.398 121.223 -0.179 0.000 2.191 333 L HA -0.189 4.153 4.340 0.003 0.000 0.212 333 L C 2.076 178.832 176.870 -0.189 0.000 1.103 333 L CA 1.211 55.971 54.840 -0.133 0.000 0.769 333 L CB -0.394 41.598 42.059 -0.112 0.000 0.908 333 L HN 0.216 nan 8.230 nan 0.000 0.438 334 K N -0.346 119.892 120.400 -0.270 0.000 2.404 334 K HA 0.177 4.499 4.320 0.003 0.000 0.194 334 K C 1.053 177.156 176.600 -0.828 0.000 1.023 334 K CA 0.539 56.608 56.287 -0.365 0.000 1.094 334 K CB 0.417 32.811 32.500 -0.176 0.000 0.841 334 K HN 0.327 nan 8.250 nan 0.000 0.523 335 G N 1.860 110.095 108.800 -0.942 0.000 2.132 335 G HA2 -0.288 3.674 3.960 0.003 0.000 0.234 335 G HA3 -0.288 3.674 3.960 0.003 0.000 0.234 335 G C 0.628 175.422 174.900 -0.176 0.000 0.989 335 G CA -0.018 44.510 45.100 -0.953 0.000 0.676 335 G HN 0.315 nan 8.290 nan 0.000 0.522 336 R N -0.845 119.597 120.500 -0.098 0.000 2.276 336 R HA 0.356 4.698 4.340 0.003 0.000 0.196 336 R C 1.823 178.129 176.300 0.010 0.000 0.961 336 R CA 0.581 56.660 56.100 -0.035 0.000 1.024 336 R CB 0.072 30.331 30.300 -0.068 0.000 0.940 336 R HN 0.492 nan 8.270 nan 0.000 0.480 337 L N -1.515 119.729 121.223 0.035 0.000 2.644 337 L HA 0.556 4.898 4.340 0.003 0.000 0.187 337 L C 0.859 177.590 176.870 -0.232 0.000 1.767 337 L CA -0.532 54.261 54.840 -0.078 0.000 3.065 337 L CB 0.076 42.049 42.059 -0.143 0.000 2.923 337 L HN 0.078 nan 8.230 nan 0.000 0.799 338 G N -1.708 106.711 108.800 -0.634 0.000 2.495 338 G HA2 0.361 4.323 3.960 0.003 0.000 0.294 338 G HA3 0.361 4.323 3.960 0.003 0.000 0.294 338 G C -0.132 174.289 174.900 -0.798 0.000 1.397 338 G CA -0.354 44.254 45.100 -0.819 0.000 0.790 338 G HN 0.050 nan 8.290 nan 0.000 0.486 339 V N 0.952 120.571 119.914 -0.491 0.000 2.469 339 V HA -0.154 3.969 4.120 0.003 0.000 0.251 339 V C 3.233 179.295 176.094 -0.054 0.000 1.064 339 V CA 3.211 65.416 62.300 -0.159 0.000 1.066 339 V CB -0.976 30.835 31.823 -0.020 0.000 0.667 339 V HN 1.013 nan 8.190 nan 0.000 0.461 340 A N 0.001 122.772 122.820 -0.082 0.000 1.883 340 A HA -0.269 4.053 4.320 0.003 0.000 0.217 340 A C 2.143 179.722 177.584 -0.008 0.000 1.186 340 A CA 2.178 54.194 52.037 -0.036 0.000 0.624 340 A CB -0.476 18.506 19.000 -0.030 0.000 0.822 340 A HN 0.564 nan 8.150 nan 0.000 0.444 341 E N -1.199 119.001 120.200 0.001 0.000 2.072 341 E HA -0.071 4.281 4.350 0.003 0.000 0.190 341 E C 1.632 178.349 176.600 0.195 0.000 0.982 341 E CA 1.088 57.565 56.400 0.129 0.000 0.803 341 E CB -0.399 29.404 29.700 0.170 0.000 0.755 341 E HN 0.650 nan 8.360 nan 0.000 0.453 342 F N 1.430 121.366 119.950 -0.022 0.000 2.126 342 F HA -0.247 4.281 4.527 0.003 0.000 0.299 342 F C 2.037 177.844 175.800 0.011 0.000 1.096 342 F CA 1.723 59.741 58.000 0.030 0.000 1.255 342 F CB -0.633 38.376 39.000 0.015 0.000 0.997 342 F HN -0.064 nan 8.300 nan 0.000 0.479 343 T N 0.831 115.294 114.554 -0.153 0.000 2.746 343 T HA -0.179 4.173 4.350 0.003 0.000 0.267 343 T C 2.066 176.598 174.700 -0.281 0.000 1.039 343 T CA 1.636 63.553 62.100 -0.304 0.000 1.142 343 T CB -0.280 68.495 68.868 -0.156 0.000 0.866 343 T HN 0.277 nan 8.240 nan 0.000 0.444 344 R N 0.275 120.697 120.500 -0.131 0.000 2.096 344 R HA -0.025 4.317 4.340 0.003 0.000 0.235 344 R C 2.404 178.647 176.300 -0.095 0.000 1.127 344 R CA 0.980 57.028 56.100 -0.086 0.000 0.968 344 R CB -0.608 29.682 30.300 -0.018 0.000 0.861 344 R HN 0.252 nan 8.270 nan 0.000 0.440 345 L N 1.294 122.481 121.223 -0.061 0.000 2.012 345 L HA -0.206 4.136 4.340 0.003 0.000 0.210 345 L C 2.032 178.778 176.870 -0.207 0.000 1.073 345 L CA 1.849 56.679 54.840 -0.017 0.000 0.748 345 L CB -0.373 41.779 42.059 0.155 0.000 0.891 345 L HN 0.096 nan 8.230 nan 0.000 0.431 346 Q N -0.142 119.386 119.800 -0.453 0.000 2.172 346 Q HA -0.172 4.170 4.340 0.003 0.000 0.200 346 Q C 2.087 177.822 176.000 -0.441 0.000 0.964 346 Q CA 1.549 57.007 55.803 -0.574 0.000 0.855 346 Q CB -0.236 28.043 28.738 -0.765 0.000 0.918 346 Q HN 0.690 nan 8.270 nan 0.000 0.444 347 E N 0.563 120.547 120.200 -0.359 0.000 2.058 347 E HA -0.198 4.154 4.350 0.003 0.000 0.194 347 E C 2.081 178.635 176.600 -0.076 0.000 0.997 347 E CA 0.926 57.194 56.400 -0.219 0.000 0.801 347 E CB 0.055 29.667 29.700 -0.147 0.000 0.746 347 E HN 0.262 nan 8.360 nan 0.000 0.450 348 Q N 0.067 119.811 119.800 -0.095 0.000 2.119 348 Q HA -0.089 4.253 4.340 0.003 0.000 0.201 348 Q C 2.212 178.011 176.000 -0.336 0.000 0.972 348 Q CA 1.377 57.157 55.803 -0.039 0.000 0.847 348 Q CB -0.351 28.443 28.738 0.092 0.000 0.903 348 Q HN 0.287 nan 8.270 nan 0.000 0.433 349 A N -0.104 122.367 122.820 -0.583 0.000 1.930 349 A HA -0.173 4.149 4.320 0.003 0.000 0.217 349 A C 1.864 179.045 177.584 -0.671 0.000 1.175 349 A CA 1.176 52.492 52.037 -1.201 0.000 0.627 349 A CB -0.991 17.536 19.000 -0.789 0.000 0.815 349 A HN 0.517 nan 8.150 nan 0.000 0.443 350 W N 0.911 121.906 121.300 -0.508 0.000 2.318 350 W HA -0.222 4.440 4.660 0.003 0.000 0.313 350 W C 1.770 178.175 176.519 -0.190 0.000 1.221 350 W CA 2.094 59.267 57.345 -0.287 0.000 1.266 350 W CB -0.541 28.781 29.460 -0.230 0.000 1.150 350 W HN 0.272 nan 8.180 nan 0.000 0.496 351 L N -0.013 121.059 121.223 -0.251 0.000 2.012 351 L HA -0.246 4.096 4.340 0.003 0.000 0.210 351 L C 2.645 179.328 176.870 -0.312 0.000 1.073 351 L CA 2.176 56.816 54.840 -0.334 0.000 0.748 351 L CB -1.505 40.497 42.059 -0.094 0.000 0.891 351 L HN 0.181 nan 8.230 nan 0.000 0.431 352 F N -2.311 117.463 119.950 -0.292 0.000 2.293 352 F HA -0.080 4.449 4.527 0.003 0.000 0.297 352 F C 2.221 177.733 175.800 -0.479 0.000 1.089 352 F CA 0.429 58.131 58.000 -0.496 0.000 1.377 352 F CB -1.298 37.228 39.000 -0.789 0.000 1.051 352 F HN -0.124 nan 8.300 nan 0.000 0.511 353 Y N 1.645 121.734 120.300 -0.352 0.000 2.293 353 Y HA -0.150 4.402 4.550 0.003 0.000 0.291 353 Y C 2.674 178.461 175.900 -0.188 0.000 1.137 353 Y CA 2.036 60.024 58.100 -0.185 0.000 1.202 353 Y CB -0.935 37.432 38.460 -0.155 0.000 0.990 353 Y HN 0.122 nan 8.280 nan 0.000 0.537 354 T N -0.241 114.188 114.554 -0.210 0.000 2.652 354 T HA -0.287 4.066 4.350 0.003 0.000 0.267 354 T C 2.199 176.788 174.700 -0.185 0.000 1.039 354 T CA 1.574 63.510 62.100 -0.273 0.000 1.153 354 T CB -0.666 67.857 68.868 -0.575 0.000 0.863 354 T HN 0.454 nan 8.240 nan 0.000 0.428 355 A N 1.152 123.839 122.820 -0.222 0.000 1.898 355 A HA 0.003 4.325 4.320 0.003 0.000 0.216 355 A C 2.258 179.745 177.584 -0.162 0.000 1.181 355 A CA 1.403 53.324 52.037 -0.194 0.000 0.620 355 A CB -0.892 17.963 19.000 -0.241 0.000 0.819 355 A HN 0.414 nan 8.150 nan 0.000 0.442 356 L N 0.298 121.406 121.223 -0.192 0.000 2.013 356 L HA -0.231 4.112 4.340 0.003 0.000 0.212 356 L C 2.122 178.999 176.870 0.012 0.000 1.073 356 L CA 2.718 57.478 54.840 -0.133 0.000 0.753 356 L CB -0.681 41.249 42.059 -0.215 0.000 0.890 356 L HN 0.547 nan 8.230 nan 0.000 0.432 357 E N -1.251 118.983 120.200 0.057 0.000 2.208 357 E HA -0.213 4.139 4.350 0.003 0.000 0.193 357 E C 2.170 178.813 176.600 0.072 0.000 0.988 357 E CA 0.973 57.447 56.400 0.123 0.000 0.828 357 E CB -0.109 29.688 29.700 0.163 0.000 0.763 357 E HN 0.659 nan 8.360 nan 0.000 0.478 358 Q N 0.257 120.065 119.800 0.014 0.000 2.084 358 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 358 Q C 2.245 178.254 176.000 0.015 0.000 0.978 358 Q CA 1.311 57.116 55.803 0.003 0.000 0.844 358 Q CB -0.116 28.601 28.738 -0.035 0.000 0.898 358 Q HN 0.242 nan 8.270 nan 0.000 0.426 359 A N 0.229 123.052 122.820 0.005 0.000 1.898 359 A HA -0.130 4.192 4.320 0.003 0.000 0.216 359 A C 2.314 179.945 177.584 0.079 0.000 1.181 359 A CA 1.239 53.287 52.037 0.018 0.000 0.620 359 A CB -0.673 18.314 19.000 -0.022 0.000 0.819 359 A HN 0.208 nan 8.150 nan 0.000 0.442 360 V N 0.812 120.804 119.914 0.130 0.000 2.287 360 V HA -0.275 3.847 4.120 0.003 0.000 0.248 360 V C 2.202 178.379 176.094 0.140 0.000 1.053 360 V CA 2.372 64.790 62.300 0.195 0.000 1.027 360 V CB -0.877 31.115 31.823 0.281 0.000 0.646 360 V HN 0.498 nan 8.190 nan 0.000 0.447 361 D N 0.407 120.871 120.400 0.106 0.000 2.123 361 D HA -0.139 4.503 4.640 0.003 0.000 0.196 361 D C 2.238 178.578 176.300 0.067 0.000 0.992 361 D CA 1.721 55.769 54.000 0.080 0.000 0.833 361 D CB -0.424 40.412 40.800 0.061 0.000 0.954 361 D HN 0.444 nan 8.370 nan 0.000 0.455 362 A N 0.564 123.417 122.820 0.056 0.000 1.877 362 A HA -0.148 4.174 4.320 0.003 0.000 0.216 362 A C 2.548 180.167 177.584 0.060 0.000 1.186 362 A CA 1.385 53.450 52.037 0.045 0.000 0.620 362 A CB -0.772 18.245 19.000 0.028 0.000 0.822 362 A HN 0.158 nan 8.150 nan 0.000 0.443 363 V N -0.068 119.894 119.914 0.081 0.000 2.358 363 V HA -0.217 3.905 4.120 0.003 0.000 0.246 363 V C 2.632 178.807 176.094 0.135 0.000 1.047 363 V CA 2.122 64.486 62.300 0.107 0.000 1.035 363 V CB -0.792 31.113 31.823 0.136 0.000 0.658 363 V HN 0.656 nan 8.190 nan 0.000 0.452 364 R N 0.443 121.014 120.500 0.118 0.000 2.091 364 R HA -0.181 4.161 4.340 0.003 0.000 0.238 364 R C 2.187 178.533 176.300 0.076 0.000 1.136 364 R CA 1.764 57.921 56.100 0.095 0.000 0.959 364 R CB -0.406 29.942 30.300 0.080 0.000 0.856 364 R HN 0.488 nan 8.270 nan 0.000 0.437 365 A N 0.261 123.121 122.820 0.066 0.000 2.067 365 A HA -0.103 4.219 4.320 0.003 0.000 0.219 365 A C 1.953 179.569 177.584 0.053 0.000 1.158 365 A CA 1.495 53.562 52.037 0.051 0.000 0.661 365 A CB -0.343 18.682 19.000 0.042 0.000 0.801 365 A HN 0.568 nan 8.150 nan 0.000 0.452 366 S N -1.610 114.131 115.700 0.068 0.000 2.603 366 S HA 0.350 4.822 4.470 0.003 0.000 0.220 366 S C 1.355 176.011 174.600 0.093 0.000 0.967 366 S CA 0.986 59.229 58.200 0.071 0.000 0.920 366 S CB -0.510 62.731 63.200 0.068 0.000 0.773 366 S HN 1.883 nan 8.310 nan 0.000 0.529 367 G N 0.650 109.506 108.800 0.093 0.000 2.160 367 G HA2 -0.279 3.683 3.960 0.003 0.000 0.251 367 G HA3 -0.279 3.683 3.960 0.003 0.000 0.251 367 G C -0.284 174.680 174.900 0.106 0.000 1.008 367 G CA 0.201 45.347 45.100 0.078 0.000 0.724 367 G HN 0.647 nan 8.290 nan 0.000 0.514 368 F N 0.782 120.733 119.950 0.001 0.000 2.415 368 F HA 0.570 5.100 4.527 0.005 0.000 0.348 368 F C 0.959 176.750 175.800 -0.015 0.000 1.119 368 F CA 0.104 58.102 58.000 -0.003 0.000 1.069 368 F CB 1.393 40.399 39.000 0.010 0.000 1.124 368 F HN 1.324 nan 8.300 nan 0.000 0.472 369 A N 3.938 126.383 122.820 -0.625 0.000 2.822 369 A HA -0.281 4.041 4.320 0.003 0.000 0.287 369 A C 1.513 178.978 177.584 -0.198 0.000 1.479 369 A CA 1.413 53.189 52.037 -0.435 0.000 0.779 369 A CB -2.382 16.409 19.000 -0.348 0.000 1.022 369 A HN 0.930 nan 8.150 nan 0.000 0.532 370 E N 0.156 120.271 120.200 -0.140 0.000 2.077 370 E HA -0.204 4.148 4.350 0.003 0.000 0.193 370 E C 2.371 178.920 176.600 -0.085 0.000 0.989 370 E CA 1.565 57.923 56.400 -0.070 0.000 0.800 370 E CB -0.194 29.481 29.700 -0.042 0.000 0.746 370 E HN 1.207 nan 8.360 nan 0.000 0.452 371 S N 0.920 116.550 115.700 -0.117 0.000 2.423 371 S HA -0.137 4.335 4.470 0.003 0.000 0.231 371 S C 2.032 176.548 174.600 -0.140 0.000 1.014 371 S CA 0.588 58.722 58.200 -0.110 0.000 0.965 371 S CB -0.215 62.913 63.200 -0.120 0.000 0.785 371 S HN 0.128 nan 8.310 nan 0.000 0.495 372 L N 1.132 122.229 121.223 -0.210 0.000 2.056 372 L HA 0.278 4.620 4.340 0.003 0.000 0.207 372 L C 1.114 177.842 176.870 -0.237 0.000 1.078 372 L CA 1.390 56.048 54.840 -0.304 0.000 0.749 372 L CB -0.451 41.355 42.059 -0.421 0.000 0.901 372 L HN 0.367 nan 8.230 nan 0.000 0.433 373 L N 1.120 122.238 121.223 -0.175 0.000 2.533 373 L HA 0.099 4.441 4.340 0.003 0.000 0.239 373 L C -0.202 176.702 176.870 0.056 0.000 1.376 373 L CA -0.395 54.406 54.840 -0.065 0.000 1.240 373 L CB -1.030 41.030 42.059 0.003 0.000 1.487 373 L HN 0.127 nan 8.230 nan 0.000 0.419 374 D N 2.969 123.423 120.400 0.090 0.000 2.382 374 D HA 0.044 4.686 4.640 0.003 0.000 0.259 374 D C -1.215 175.143 176.300 0.097 0.000 1.224 374 D CA -1.805 52.262 54.000 0.112 0.000 0.894 374 D CB 1.414 42.336 40.800 0.204 0.000 1.127 374 D HN 0.102 nan 8.370 nan 0.000 0.487 375 P HA -0.069 nan 4.420 nan 0.000 0.225 375 P C 0.933 178.270 177.300 0.063 0.000 1.148 375 P CA 0.600 63.742 63.100 0.071 0.000 0.779 375 P CB 0.080 31.819 31.700 0.065 0.000 0.780 376 A N -0.048 122.813 122.820 0.069 0.000 2.070 376 A HA -0.118 4.204 4.320 0.003 0.000 0.220 376 A C 2.164 179.798 177.584 0.083 0.000 1.159 376 A CA 1.020 53.097 52.037 0.067 0.000 0.656 376 A CB -1.483 17.556 19.000 0.066 0.000 0.800 376 A HN 0.179 nan 8.150 nan 0.000 0.453 377 L N -0.322 120.924 121.223 0.038 0.000 2.291 377 L HA -0.074 4.268 4.340 0.003 0.000 0.214 377 L C 0.184 177.097 176.870 0.072 0.000 1.120 377 L CA -0.163 54.684 54.840 0.011 0.000 0.799 377 L CB -0.728 41.086 42.059 -0.408 0.000 0.925 377 L HN 0.271 nan 8.230 nan 0.000 0.446 378 N N 1.261 119.997 118.700 0.060 0.000 2.294 378 N HA -0.091 4.651 4.740 0.003 0.000 0.263 378 N C 0.956 176.532 175.510 0.110 0.000 1.281 378 N CA 0.436 53.570 53.050 0.140 0.000 0.846 378 N CB 0.563 39.116 38.487 0.109 0.000 1.061 378 N HN 0.119 nan 8.380 nan 0.000 0.478 379 R N 1.853 122.447 120.500 0.156 0.000 2.316 379 R HA 0.200 4.542 4.340 0.003 0.000 0.201 379 R C 1.531 177.854 176.300 0.038 0.000 0.888 379 R CA 0.234 56.325 56.100 -0.016 0.000 1.041 379 R CB -0.535 29.621 30.300 -0.241 0.000 1.115 379 R HN 0.569 nan 8.270 nan 0.000 0.559 380 A N 1.810 124.706 122.820 0.128 0.000 1.883 380 A HA -0.167 4.155 4.320 0.003 0.000 0.217 380 A C 1.815 179.567 177.584 0.279 0.000 1.186 380 A CA 1.384 53.532 52.037 0.184 0.000 0.624 380 A CB -0.177 18.886 19.000 0.105 0.000 0.822 380 A HN 0.089 nan 8.150 nan 0.000 0.444 381 E N -0.153 120.162 120.200 0.191 0.000 2.150 381 E HA -0.090 4.262 4.350 0.003 0.000 0.193 381 E C 2.201 178.860 176.600 0.099 0.000 0.985 381 E CA 1.127 57.629 56.400 0.170 0.000 0.814 381 E CB -0.692 29.079 29.700 0.118 0.000 0.752 381 E HN 0.395 nan 8.360 nan 0.000 0.466 382 V N 1.462 121.407 119.914 0.051 0.000 2.295 382 V HA -0.244 3.879 4.120 0.003 0.000 0.246 382 V C 2.543 178.629 176.094 -0.013 0.000 1.049 382 V CA 1.377 63.677 62.300 -0.000 0.000 1.024 382 V CB -0.532 31.253 31.823 -0.062 0.000 0.648 382 V HN 0.185 nan 8.190 nan 0.000 0.447 383 L N 0.014 121.239 121.223 0.004 0.000 2.042 383 L HA -0.199 4.143 4.340 0.003 0.000 0.210 383 L C 2.677 179.419 176.870 -0.213 0.000 1.076 383 L CA 1.703 56.482 54.840 -0.103 0.000 0.749 383 L CB -0.707 41.304 42.059 -0.079 0.000 0.893 383 L HN 0.367 nan 8.230 nan 0.000 0.432 384 A N -0.241 122.508 122.820 -0.118 0.000 1.933 384 A HA -0.196 4.126 4.320 0.003 0.000 0.218 384 A C 2.374 179.919 177.584 -0.064 0.000 1.175 384 A CA 1.414 53.330 52.037 -0.202 0.000 0.628 384 A CB -0.429 18.560 19.000 -0.018 0.000 0.814 384 A HN 0.332 nan 8.150 nan 0.000 0.444 385 R N -0.477 120.003 120.500 -0.032 0.000 2.075 385 R HA -0.099 4.243 4.340 0.003 0.000 0.232 385 R C 1.501 177.767 176.300 -0.058 0.000 1.126 385 R CA 1.366 57.456 56.100 -0.016 0.000 0.963 385 R CB -0.375 29.923 30.300 -0.004 0.000 0.858 385 R HN 0.439 nan 8.270 nan 0.000 0.435 386 D N 0.832 121.170 120.400 -0.103 0.000 2.144 386 D HA -0.120 4.522 4.640 0.003 0.000 0.199 386 D C 1.960 178.134 176.300 -0.210 0.000 0.984 386 D CA 1.021 54.954 54.000 -0.112 0.000 0.834 386 D CB -0.080 40.652 40.800 -0.114 0.000 0.955 386 D HN 0.164 nan 8.370 nan 0.000 0.465 387 L N 0.701 121.679 121.223 -0.409 0.000 2.093 387 L HA -0.138 4.204 4.340 0.003 0.000 0.208 387 L C 1.941 178.578 176.870 -0.387 0.000 1.085 387 L CA 0.871 55.271 54.840 -0.732 0.000 0.755 387 L CB -0.247 40.802 42.059 -1.683 0.000 0.904 387 L HN -0.095 nan 8.230 nan 0.000 0.435 388 D N 0.394 120.776 120.400 -0.030 0.000 2.149 388 D HA -0.174 4.468 4.640 0.003 0.000 0.198 388 D C 2.191 178.519 176.300 0.046 0.000 0.990 388 D CA 1.305 55.406 54.000 0.168 0.000 0.839 388 D CB 0.036 40.920 40.800 0.141 0.000 0.948 388 D HN 0.281 nan 8.370 nan 0.000 0.460 389 K N -0.062 120.331 120.400 -0.012 0.000 2.076 389 K HA 0.053 4.375 4.320 0.003 0.000 0.204 389 K C 2.307 178.900 176.600 -0.011 0.000 1.051 389 K CA 0.325 56.609 56.287 -0.006 0.000 0.949 389 K CB -0.016 32.481 32.500 -0.004 0.000 0.726 389 K HN 0.057 nan 8.250 nan 0.000 0.443 390 L N 1.192 122.386 121.223 -0.048 0.000 2.093 390 L HA -0.165 4.178 4.340 0.003 0.000 0.208 390 L C 1.514 178.364 176.870 -0.034 0.000 1.085 390 L CA 0.982 55.800 54.840 -0.038 0.000 0.755 390 L CB -0.221 41.791 42.059 -0.078 0.000 0.904 390 L HN 0.236 nan 8.230 nan 0.000 0.435 391 N N -0.390 118.286 118.700 -0.040 0.000 2.280 391 N HA 0.044 4.786 4.740 0.003 0.000 0.192 391 N C 1.483 177.028 175.510 0.059 0.000 1.109 391 N CA 0.930 53.996 53.050 0.028 0.000 0.855 391 N CB 0.894 39.441 38.487 0.100 0.000 0.974 391 N HN 0.385 nan 8.380 nan 0.000 0.482 392 G N 0.952 109.779 108.800 0.045 0.000 2.205 392 G HA2 -0.288 3.674 3.960 0.003 0.000 0.269 392 G HA3 -0.288 3.674 3.960 0.003 0.000 0.269 392 G C 0.163 175.090 174.900 0.044 0.000 0.977 392 G CA 1.184 46.307 45.100 0.038 0.000 0.652 392 G HN 0.592 nan 8.290 nan 0.000 0.539 393 S N -1.714 114.032 115.700 0.077 0.000 2.596 393 S HA 0.636 5.108 4.470 0.003 0.000 0.270 393 S C 1.211 175.840 174.600 0.049 0.000 1.155 393 S CA 0.853 59.077 58.200 0.040 0.000 0.827 393 S CB 1.089 64.297 63.200 0.013 0.000 1.130 393 S HN 1.470 nan 8.310 nan 0.000 0.467 394 S N 1.057 116.707 115.700 -0.083 0.000 2.595 394 S HA -0.060 4.412 4.470 0.003 0.000 0.235 394 S C 1.265 175.513 174.600 -0.587 0.000 0.974 394 S CA 1.045 59.066 58.200 -0.299 0.000 0.942 394 S CB -0.585 62.459 63.200 -0.259 0.000 0.766 394 S HN 0.828 nan 8.310 nan 0.000 0.536 395 E N 1.683 121.691 120.200 -0.320 0.000 2.427 395 E HA -0.114 4.238 4.350 0.003 0.000 0.196 395 E C 1.750 178.198 176.600 -0.253 0.000 1.028 395 E CA 0.633 56.869 56.400 -0.273 0.000 0.864 395 E CB -0.540 29.093 29.700 -0.111 0.000 0.813 395 E HN 0.921 nan 8.360 nan 0.000 0.514 396 W N 1.431 122.663 121.300 -0.112 0.000 2.359 396 W HA -0.106 4.556 4.660 0.004 0.000 0.275 396 W C 1.237 177.680 176.519 -0.125 0.000 1.217 396 W CA 0.466 57.739 57.345 -0.119 0.000 1.196 396 W CB -0.757 28.608 29.460 -0.157 0.000 1.129 396 W HN 0.020 nan 8.180 nan 0.000 0.566 397 R N 0.795 120.790 120.500 -0.843 0.000 2.152 397 R HA -0.080 4.262 4.340 0.003 0.000 0.232 397 R C 2.202 178.366 176.300 -0.227 0.000 1.117 397 R CA 1.677 57.357 56.100 -0.701 0.000 0.981 397 R CB -0.312 29.440 30.300 -0.913 0.000 0.870 397 R HN 0.042 nan 8.270 nan 0.000 0.451 398 S N -0.329 115.264 115.700 -0.179 0.000 2.548 398 S HA 0.132 4.604 4.470 0.003 0.000 0.215 398 S C 1.351 175.942 174.600 -0.015 0.000 0.976 398 S CA 0.237 58.390 58.200 -0.078 0.000 0.908 398 S CB 0.335 63.486 63.200 -0.082 0.000 0.781 398 S HN 0.272 nan 8.310 nan 0.000 0.519 399 R N 0.558 121.072 120.500 0.023 0.000 2.221 399 R HA 0.304 4.646 4.340 0.003 0.000 0.195 399 R C 0.761 177.107 176.300 0.078 0.000 0.956 399 R CA 0.138 56.268 56.100 0.049 0.000 1.064 399 R CB 0.094 30.432 30.300 0.062 0.000 1.049 399 R HN 0.432 nan 8.270 nan 0.000 0.534 400 I N -1.262 119.384 120.570 0.125 0.000 2.662 400 I HA 0.343 4.515 4.170 0.003 0.000 0.291 400 I C -0.155 176.036 176.117 0.123 0.000 1.046 400 I CA 0.021 61.408 61.300 0.145 0.000 1.361 400 I CB 1.605 39.745 38.000 0.233 0.000 1.429 400 I HN -0.255 nan 8.210 nan 0.000 0.558 401 T N 3.279 117.891 114.554 0.097 0.000 2.932 401 T HA 0.616 4.968 4.350 0.003 0.000 0.318 401 T C -0.692 174.047 174.700 0.065 0.000 1.265 401 T CA -0.292 61.854 62.100 0.076 0.000 1.036 401 T CB 1.291 70.189 68.868 0.050 0.000 1.209 401 T HN 1.021 nan 8.240 nan 0.000 0.484 402 A N 3.130 125.982 122.820 0.054 0.000 2.520 402 A HA 0.524 4.846 4.320 0.003 0.000 0.245 402 A C 0.981 178.589 177.584 0.040 0.000 1.072 402 A CA 0.281 52.347 52.037 0.048 0.000 0.761 402 A CB -0.370 18.646 19.000 0.026 0.000 1.004 402 A HN 1.256 nan 8.150 nan 0.000 0.499 403 S N 2.891 118.618 115.700 0.045 0.000 2.596 403 S HA 0.266 4.738 4.470 0.003 0.000 0.260 403 S C -1.731 172.886 174.600 0.029 0.000 1.336 403 S CA -0.468 57.751 58.200 0.031 0.000 0.993 403 S CB 0.130 63.346 63.200 0.026 0.000 0.923 403 S HN 0.458 nan 8.310 nan 0.000 0.567 404 P HA -0.094 nan 4.420 nan 0.000 0.216 404 P C 1.594 178.912 177.300 0.031 0.000 1.153 404 P CA 2.104 65.217 63.100 0.022 0.000 0.858 404 P CB -0.294 31.416 31.700 0.018 0.000 0.789 405 A N -0.811 122.031 122.820 0.036 0.000 1.902 405 A HA -0.144 4.178 4.320 0.003 0.000 0.217 405 A C 2.298 179.913 177.584 0.051 0.000 1.181 405 A CA 1.739 53.807 52.037 0.051 0.000 0.623 405 A CB -1.653 17.368 19.000 0.034 0.000 0.818 405 A HN 0.048 nan 8.150 nan 0.000 0.443 406 V N 0.198 120.152 119.914 0.066 0.000 2.515 406 V HA -0.232 3.890 4.120 0.003 0.000 0.250 406 V C 2.357 178.457 176.094 0.010 0.000 1.058 406 V CA 1.692 64.046 62.300 0.090 0.000 1.064 406 V CB -0.710 31.205 31.823 0.153 0.000 0.675 406 V HN 0.561 nan 8.190 nan 0.000 0.461 407 I N 0.251 120.821 120.570 0.001 0.000 2.151 407 I HA -0.276 3.896 4.170 0.003 0.000 0.243 407 I C 2.305 178.386 176.117 -0.059 0.000 1.080 407 I CA 1.777 63.062 61.300 -0.025 0.000 1.339 407 I CB -0.433 37.564 38.000 -0.005 0.000 1.039 407 I HN 0.323 nan 8.210 nan 0.000 0.409 408 D N -0.245 120.126 120.400 -0.047 0.000 2.117 408 D HA -0.201 4.441 4.640 0.003 0.000 0.198 408 D C 1.997 178.073 176.300 -0.374 0.000 0.982 408 D CA 1.165 55.124 54.000 -0.067 0.000 0.828 408 D CB -0.352 40.513 40.800 0.110 0.000 0.967 408 D HN 0.263 nan 8.370 nan 0.000 0.464 409 Y N 1.907 121.769 120.300 -0.730 0.000 2.114 409 Y HA -0.181 4.370 4.550 0.003 0.000 0.284 409 Y C 2.315 177.833 175.900 -0.636 0.000 1.143 409 Y CA 0.594 58.014 58.100 -1.132 0.000 1.135 409 Y CB -0.696 37.308 38.460 -0.761 0.000 0.980 409 Y HN -0.207 nan 8.280 nan 0.000 0.499 410 V N 1.025 120.770 119.914 -0.281 0.000 2.407 410 V HA -0.321 3.801 4.120 0.003 0.000 0.248 410 V C 2.233 178.203 176.094 -0.207 0.000 1.055 410 V CA 2.015 64.159 62.300 -0.261 0.000 1.049 410 V CB -0.724 30.992 31.823 -0.179 0.000 0.662 410 V HN 0.381 nan 8.190 nan 0.000 0.455 411 N N 0.221 118.820 118.700 -0.169 0.000 2.120 411 N HA -0.185 4.558 4.740 0.003 0.000 0.188 411 N C 1.983 177.426 175.510 -0.111 0.000 1.024 411 N CA 1.437 54.420 53.050 -0.112 0.000 0.852 411 N CB -0.436 38.010 38.487 -0.068 0.000 1.003 411 N HN 0.347 nan 8.380 nan 0.000 0.424 412 R N 1.096 121.500 120.500 -0.160 0.000 2.073 412 R HA 0.132 4.474 4.340 0.003 0.000 0.229 412 R C 2.088 178.298 176.300 -0.149 0.000 1.120 412 R CA 0.891 56.939 56.100 -0.087 0.000 0.967 412 R CB -0.733 29.560 30.300 -0.011 0.000 0.862 412 R HN 0.211 nan 8.270 nan 0.000 0.436 413 L N 0.284 121.355 121.223 -0.253 0.000 2.083 413 L HA -0.123 4.219 4.340 0.003 0.000 0.209 413 L C 2.202 178.970 176.870 -0.170 0.000 1.083 413 L CA 1.687 56.356 54.840 -0.284 0.000 0.752 413 L CB -0.425 41.417 42.059 -0.363 0.000 0.899 413 L HN 0.303 nan 8.230 nan 0.000 0.433 414 E N -0.246 119.869 120.200 -0.140 0.000 2.152 414 E HA -0.242 4.110 4.350 0.003 0.000 0.192 414 E C 2.013 178.575 176.600 -0.063 0.000 0.983 414 E CA 0.877 57.221 56.400 -0.094 0.000 0.818 414 E CB 0.029 29.677 29.700 -0.087 0.000 0.758 414 E HN 0.485 nan 8.360 nan 0.000 0.467 415 E N 1.182 121.349 120.200 -0.055 0.000 2.072 415 E HA -0.184 4.168 4.350 0.003 0.000 0.191 415 E C 2.085 178.675 176.600 -0.016 0.000 0.985 415 E CA 0.745 57.131 56.400 -0.024 0.000 0.801 415 E CB -0.010 29.688 29.700 -0.004 0.000 0.750 415 E HN 0.204 nan 8.360 nan 0.000 0.452 416 I N 0.828 121.380 120.570 -0.030 0.000 2.208 416 I HA -0.297 3.875 4.170 0.003 0.000 0.245 416 I C 2.912 179.018 176.117 -0.017 0.000 1.097 416 I CA 1.247 62.537 61.300 -0.016 0.000 1.363 416 I CB -0.369 37.605 38.000 -0.043 0.000 1.051 416 I HN 0.157 nan 8.210 nan 0.000 0.413 417 R N 1.006 121.487 120.500 -0.032 0.000 2.070 417 R HA -0.204 4.138 4.340 0.003 0.000 0.233 417 R C 1.864 178.155 176.300 -0.014 0.000 1.137 417 R CA 2.203 58.291 56.100 -0.020 0.000 0.945 417 R CB -0.230 30.051 30.300 -0.032 0.000 0.845 417 R HN 0.261 nan 8.270 nan 0.000 0.430 418 D N 0.300 120.689 120.400 -0.019 0.000 2.144 418 D HA -0.107 4.535 4.640 0.003 0.000 0.199 418 D C 1.320 177.614 176.300 -0.010 0.000 0.984 418 D CA 1.031 55.023 54.000 -0.014 0.000 0.834 418 D CB -0.307 40.484 40.800 -0.015 0.000 0.955 418 D HN 0.265 nan 8.370 nan 0.000 0.465 419 N N -0.082 118.612 118.700 -0.008 0.000 2.463 419 N HA -0.033 4.709 4.740 0.003 0.000 0.181 419 N C 0.152 175.651 175.510 -0.018 0.000 1.078 419 N CA 0.130 53.175 53.050 -0.009 0.000 0.902 419 N CB 0.542 39.029 38.487 0.002 0.000 0.970 419 N HN -0.136 nan 8.380 nan 0.000 0.451 420 V N 1.283 121.187 119.914 -0.016 0.000 5.820 420 V HA -0.226 3.896 4.120 0.003 0.000 0.300 420 V C -0.121 175.936 176.094 -0.063 0.000 0.585 420 V CA 0.530 62.814 62.300 -0.026 0.000 0.629 420 V CB -1.732 30.078 31.823 -0.020 0.000 0.291 420 V HN 0.324 nan 8.190 nan 0.000 0.887 421 D N 1.329 121.704 120.400 -0.042 0.000 2.453 421 D HA 0.446 5.089 4.640 0.003 0.000 0.223 421 D C 1.359 177.594 176.300 -0.107 0.000 1.183 421 D CA 0.719 54.688 54.000 -0.052 0.000 0.933 421 D CB 1.111 41.948 40.800 0.061 0.000 1.038 421 D HN 0.382 nan 8.370 nan 0.000 0.513 422 G N 4.259 112.842 108.800 -0.361 0.000 2.459 422 G HA2 -0.194 3.768 3.960 0.003 0.000 0.217 422 G HA3 -0.194 3.768 3.960 0.003 0.000 0.217 422 G C -0.751 173.958 174.900 -0.319 0.000 1.183 422 G CA 0.342 45.071 45.100 -0.620 0.000 0.776 422 G HN 0.427 nan 8.290 nan 0.000 0.552 423 P HA -0.105 nan 4.420 nan 0.000 0.215 423 P C 2.233 179.633 177.300 0.166 0.000 1.157 423 P CA 2.198 65.356 63.100 0.097 0.000 0.874 423 P CB -0.167 31.619 31.700 0.143 0.000 0.790 424 A N -0.199 122.718 122.820 0.162 0.000 1.902 424 A HA -0.174 4.148 4.320 0.003 0.000 0.217 424 A C 2.168 179.909 177.584 0.262 0.000 1.181 424 A CA 1.324 53.450 52.037 0.148 0.000 0.623 424 A CB -1.714 17.360 19.000 0.124 0.000 0.818 424 A HN 0.147 nan 8.150 nan 0.000 0.443 425 L N 0.312 121.659 121.223 0.208 0.000 2.046 425 L HA -0.122 4.220 4.340 0.003 0.000 0.208 425 L C 2.400 179.484 176.870 0.357 0.000 1.077 425 L CA 2.102 57.094 54.840 0.252 0.000 0.747 425 L CB -0.891 41.281 42.059 0.189 0.000 0.896 425 L HN 0.259 nan 8.230 nan 0.000 0.432 426 V N 0.868 120.979 119.914 0.329 0.000 2.332 426 V HA -0.316 3.807 4.120 0.003 0.000 0.248 426 V C 3.041 179.359 176.094 0.373 0.000 1.055 426 V CA 1.697 64.204 62.300 0.345 0.000 1.038 426 V CB -1.220 30.776 31.823 0.289 0.000 0.651 426 V HN 0.613 nan 8.190 nan 0.000 0.450 427 A N -1.091 121.901 122.820 0.287 0.000 1.883 427 A HA -0.285 4.037 4.320 0.003 0.000 0.217 427 A C 2.147 179.886 177.584 0.258 0.000 1.186 427 A CA 2.063 54.240 52.037 0.234 0.000 0.624 427 A CB -0.842 18.219 19.000 0.102 0.000 0.822 427 A HN 0.682 nan 8.150 nan 0.000 0.444 428 H N -2.145 117.066 119.070 0.235 0.000 2.423 428 H HA -0.116 4.443 4.556 0.004 0.000 0.297 428 H C 2.110 177.540 175.328 0.170 0.000 1.075 428 H CA 1.550 57.701 56.048 0.172 0.000 1.342 428 H CB -0.257 29.592 29.762 0.144 0.000 1.395 428 H HN 0.675 nan 8.280 nan 0.000 0.530 429 H N 0.432 119.726 119.070 0.372 0.000 2.321 429 H HA -0.188 4.370 4.556 0.003 0.000 0.300 429 H C 2.220 177.840 175.328 0.486 0.000 1.087 429 H CA 1.907 58.247 56.048 0.487 0.000 1.319 429 H CB -0.374 29.700 29.762 0.520 0.000 1.379 429 H HN 0.355 nan 8.280 nan 0.000 0.501 430 Y N 1.198 121.810 120.300 0.520 0.000 2.097 430 Y HA -0.221 4.330 4.550 0.001 0.000 0.282 430 Y C 2.628 178.637 175.900 0.181 0.000 1.152 430 Y CA 1.942 60.292 58.100 0.416 0.000 1.136 430 Y CB -0.726 37.959 38.460 0.375 0.000 0.975 430 Y HN -0.035 nan 8.280 nan 0.000 0.498 431 V N 1.111 121.023 119.914 -0.003 0.000 2.287 431 V HA -0.307 3.815 4.120 0.003 0.000 0.248 431 V C 2.571 178.476 176.094 -0.316 0.000 1.053 431 V CA 2.261 64.370 62.300 -0.319 0.000 1.027 431 V CB -0.610 30.987 31.823 -0.377 0.000 0.646 431 V HN 0.341 nan 8.190 nan 0.000 0.447 432 R N -1.043 119.325 120.500 -0.220 0.000 2.052 432 R HA 0.001 4.343 4.340 0.003 0.000 0.224 432 R C 2.219 178.440 176.300 -0.133 0.000 1.149 432 R CA 1.519 57.496 56.100 -0.204 0.000 0.962 432 R CB -1.031 29.024 30.300 -0.408 0.000 0.856 432 R HN 0.562 nan 8.270 nan 0.000 0.433 433 Y N 0.549 120.851 120.300 0.003 0.000 2.263 433 Y HA -0.091 4.461 4.550 0.003 0.000 0.292 433 Y C 2.168 177.952 175.900 -0.192 0.000 1.130 433 Y CA 0.529 58.605 58.100 -0.040 0.000 1.179 433 Y CB -0.490 37.916 38.460 -0.091 0.000 0.998 433 Y HN -0.050 nan 8.280 nan 0.000 0.532 434 L N -0.110 121.015 121.223 -0.164 0.000 2.156 434 L HA 0.006 4.348 4.340 0.003 0.000 0.208 434 L C 2.394 179.177 176.870 -0.145 0.000 1.095 434 L CA 1.743 56.412 54.840 -0.284 0.000 0.770 434 L CB -1.113 40.703 42.059 -0.405 0.000 0.914 434 L HN 0.216 nan 8.230 nan 0.000 0.439 435 G N -1.076 107.670 108.800 -0.091 0.000 2.446 435 G HA2 -0.278 3.684 3.960 0.003 0.000 0.217 435 G HA3 -0.278 3.684 3.960 0.003 0.000 0.217 435 G C 1.273 176.263 174.900 0.150 0.000 1.168 435 G CA 0.878 46.016 45.100 0.063 0.000 0.771 435 G HN 0.375 nan 8.290 nan 0.000 0.551 436 D N 0.535 121.039 120.400 0.174 0.000 2.144 436 D HA -0.056 4.586 4.640 0.003 0.000 0.199 436 D C 2.512 178.945 176.300 0.222 0.000 0.984 436 D CA 0.510 54.668 54.000 0.263 0.000 0.834 436 D CB -0.231 40.733 40.800 0.274 0.000 0.955 436 D HN 0.309 nan 8.370 nan 0.000 0.465 437 L N 0.073 121.303 121.223 0.012 0.000 2.478 437 L HA -0.031 4.311 4.340 0.003 0.000 0.223 437 L C 1.800 178.664 176.870 -0.010 0.000 1.140 437 L CA 0.397 55.162 54.840 -0.124 0.000 0.842 437 L CB 0.078 41.950 42.059 -0.312 0.000 0.953 437 L HN -0.073 nan 8.230 nan 0.000 0.452 438 S N -0.837 114.890 115.700 0.045 0.000 3.026 438 S HA 0.180 4.652 4.470 0.003 0.000 0.169 438 S C 1.773 176.436 174.600 0.104 0.000 0.680 438 S CA 0.276 58.513 58.200 0.061 0.000 0.826 438 S CB -0.675 62.553 63.200 0.046 0.000 0.779 438 S HN 0.292 nan 8.310 nan 0.000 0.664 439 G N 1.255 110.141 108.800 0.144 0.000 2.442 439 G HA2 -0.055 3.907 3.960 0.003 0.000 0.219 439 G HA3 -0.055 3.907 3.960 0.003 0.000 0.219 439 G C 1.416 176.413 174.900 0.162 0.000 1.141 439 G CA 1.100 46.296 45.100 0.159 0.000 0.763 439 G HN 0.585 nan 8.290 nan 0.000 0.554 440 G N 0.278 109.234 108.800 0.259 0.000 2.503 440 G HA2 -0.268 3.694 3.960 0.003 0.000 0.221 440 G HA3 -0.268 3.694 3.960 0.003 0.000 0.221 440 G C 1.806 176.787 174.900 0.136 0.000 1.131 440 G CA 1.272 46.597 45.100 0.376 0.000 0.756 440 G HN 0.400 nan 8.290 nan 0.000 0.572 441 Q N 0.058 119.937 119.800 0.132 0.000 2.170 441 Q HA -0.034 4.308 4.340 0.003 0.000 0.203 441 Q C 2.928 178.903 176.000 -0.042 0.000 0.976 441 Q CA 1.032 56.869 55.803 0.056 0.000 0.858 441 Q CB -0.675 28.106 28.738 0.073 0.000 0.907 441 Q HN 0.478 nan 8.270 nan 0.000 0.433 442 V N 0.703 120.597 119.914 -0.033 0.000 2.407 442 V HA -0.157 3.965 4.120 0.003 0.000 0.245 442 V C 2.305 178.324 176.094 -0.124 0.000 1.041 442 V CA 0.942 63.208 62.300 -0.057 0.000 1.040 442 V CB -0.486 31.328 31.823 -0.016 0.000 0.671 442 V HN 0.215 nan 8.190 nan 0.000 0.455 443 I N 0.977 121.452 120.570 -0.159 0.000 2.163 443 I HA -0.285 3.887 4.170 0.003 0.000 0.243 443 I C 2.728 178.585 176.117 -0.433 0.000 1.085 443 I CA 1.700 62.851 61.300 -0.248 0.000 1.347 443 I CB -0.607 37.274 38.000 -0.199 0.000 1.044 443 I HN 0.304 nan 8.210 nan 0.000 0.408 444 A N 0.759 123.192 122.820 -0.646 0.000 1.908 444 A HA -0.207 4.115 4.320 0.003 0.000 0.218 444 A C 2.412 179.833 177.584 -0.272 0.000 1.181 444 A CA 1.470 53.195 52.037 -0.521 0.000 0.627 444 A CB -0.564 18.234 19.000 -0.336 0.000 0.818 444 A HN 0.323 nan 8.150 nan 0.000 0.445 445 R N -1.308 119.069 120.500 -0.205 0.000 2.081 445 R HA -0.090 4.252 4.340 0.003 0.000 0.235 445 R C 2.099 178.274 176.300 -0.209 0.000 1.131 445 R CA 1.485 57.487 56.100 -0.162 0.000 0.960 445 R CB -0.382 29.845 30.300 -0.122 0.000 0.856 445 R HN 0.437 nan 8.270 nan 0.000 0.436 446 M N -0.044 119.430 119.600 -0.210 0.000 2.159 446 M HA -0.099 4.384 4.480 0.003 0.000 0.263 446 M C 2.163 178.304 176.300 -0.265 0.000 1.063 446 M CA 1.464 56.638 55.300 -0.211 0.000 1.110 446 M CB -0.598 31.942 32.600 -0.101 0.000 1.374 446 M HN 0.095 nan 8.290 nan 0.000 0.411 447 M N -0.356 119.073 119.600 -0.285 0.000 2.175 447 M HA -0.146 4.336 4.480 0.003 0.000 0.264 447 M C 2.046 178.208 176.300 -0.229 0.000 1.063 447 M CA 1.442 56.562 55.300 -0.299 0.000 1.119 447 M CB -1.363 30.876 32.600 -0.601 0.000 1.377 447 M HN 0.381 nan 8.290 nan 0.000 0.415 448 Q N -0.469 119.201 119.800 -0.217 0.000 2.046 448 Q HA -0.145 4.197 4.340 0.003 0.000 0.200 448 Q C 2.413 178.303 176.000 -0.185 0.000 0.975 448 Q CA 1.207 56.916 55.803 -0.156 0.000 0.836 448 Q CB -0.092 28.568 28.738 -0.129 0.000 0.896 448 Q HN 0.404 nan 8.270 nan 0.000 0.428 449 R N -0.225 120.111 120.500 -0.274 0.000 2.062 449 R HA -0.131 4.211 4.340 0.003 0.000 0.231 449 R C 2.085 178.140 176.300 -0.409 0.000 1.136 449 R CA 1.331 57.224 56.100 -0.346 0.000 0.948 449 R CB -0.158 29.868 30.300 -0.456 0.000 0.845 449 R HN 0.432 nan 8.270 nan 0.000 0.430 450 H N -1.330 117.486 119.070 -0.423 0.000 2.395 450 H HA -0.099 4.459 4.556 0.003 0.000 0.299 450 H C 1.061 176.097 175.328 -0.486 0.000 1.070 450 H CA 1.397 57.072 56.048 -0.622 0.000 1.356 450 H CB -0.002 29.046 29.762 -1.191 0.000 1.401 450 H HN 0.384 nan 8.280 nan 0.000 0.524 451 Y N -1.238 119.071 120.300 0.015 0.000 2.500 451 Y HA 0.278 4.830 4.550 0.004 0.000 0.246 451 Y C 1.661 177.543 175.900 -0.030 0.000 1.146 451 Y CA -0.003 58.091 58.100 -0.010 0.000 1.230 451 Y CB 1.069 39.511 38.460 -0.029 0.000 1.214 451 Y HN 0.190 nan 8.280 nan 0.000 0.526 452 G N 1.315 110.140 108.800 0.042 0.000 2.179 452 G HA2 -0.302 3.660 3.960 0.003 0.000 0.257 452 G HA3 -0.302 3.660 3.960 0.003 0.000 0.257 452 G C 0.067 174.978 174.900 0.019 0.000 1.010 452 G CA 0.259 45.367 45.100 0.013 0.000 0.736 452 G HN 0.143 nan 8.290 nan 0.000 0.513 453 V N 0.998 120.924 119.914 0.020 0.000 2.673 453 V HA 0.153 4.275 4.120 0.003 0.000 0.303 453 V C 1.052 177.146 176.094 0.000 0.000 1.046 453 V CA -0.024 62.287 62.300 0.018 0.000 1.126 453 V CB 1.335 33.143 31.823 -0.025 0.000 0.934 453 V HN 0.454 nan 8.190 nan 0.000 0.487 454 D N 5.838 126.248 120.400 0.017 0.000 2.304 454 D HA 0.167 4.809 4.640 0.003 0.000 0.247 454 D C -1.631 174.677 176.300 0.013 0.000 1.089 454 D CA -1.650 52.355 54.000 0.007 0.000 0.910 454 D CB 2.176 42.981 40.800 0.010 0.000 1.199 454 D HN 0.241 nan 8.370 nan 0.000 0.426 455 P HA -0.136 nan 4.420 nan 0.000 0.218 455 P C 0.444 177.747 177.300 0.004 0.000 1.146 455 P CA 1.197 64.297 63.100 0.001 0.000 0.813 455 P CB 0.281 31.967 31.700 -0.024 0.000 0.778 456 E N -0.735 119.464 120.200 -0.002 0.000 2.347 456 E HA -0.007 4.345 4.350 0.003 0.000 0.196 456 E C 1.698 178.307 176.600 0.016 0.000 1.008 456 E CA 0.982 57.378 56.400 -0.007 0.000 0.852 456 E CB -0.601 29.093 29.700 -0.011 0.000 0.783 456 E HN 0.209 nan 8.360 nan 0.000 0.505 457 A N -0.015 122.833 122.820 0.046 0.000 2.387 457 A HA 0.254 4.576 4.320 0.003 0.000 0.234 457 A C 0.885 178.567 177.584 0.163 0.000 1.253 457 A CA -0.097 51.986 52.037 0.077 0.000 0.894 457 A CB 0.169 19.221 19.000 0.088 0.000 0.963 457 A HN 0.165 nan 8.150 nan 0.000 0.508 458 L N -1.016 120.308 121.223 0.168 0.000 3.202 458 L HA 0.245 4.587 4.340 0.003 0.000 0.278 458 L C 1.940 178.947 176.870 0.228 0.000 1.268 458 L CA 0.124 55.147 54.840 0.306 0.000 1.034 458 L CB 0.518 42.748 42.059 0.286 0.000 1.407 458 L HN 0.368 nan 8.230 nan 0.000 0.581 459 G N 0.518 109.376 108.800 0.097 0.000 2.475 459 G HA2 -0.354 3.608 3.960 0.003 0.000 0.220 459 G HA3 -0.354 3.608 3.960 0.003 0.000 0.220 459 G C 1.353 176.220 174.900 -0.055 0.000 1.125 459 G CA 0.682 45.794 45.100 0.020 0.000 0.755 459 G HN 0.416 nan 8.290 nan 0.000 0.565 460 F N 0.802 120.608 119.950 -0.240 0.000 2.120 460 F HA -0.158 4.372 4.527 0.005 0.000 0.300 460 F C 2.123 177.576 175.800 -0.578 0.000 1.095 460 F CA 1.348 59.054 58.000 -0.490 0.000 1.249 460 F CB -0.176 38.424 39.000 -0.667 0.000 0.995 460 F HN 0.260 nan 8.300 nan 0.000 0.480 461 Y N -2.135 118.074 120.300 -0.152 0.000 2.511 461 Y HA 0.041 4.592 4.550 0.003 0.000 0.279 461 Y C 0.399 176.212 175.900 -0.146 0.000 1.157 461 Y CA 0.395 58.403 58.100 -0.154 0.000 1.300 461 Y CB -0.456 38.068 38.460 0.107 0.000 1.052 461 Y HN 0.059 nan 8.280 nan 0.000 0.529 462 H N -0.458 118.486 119.070 -0.211 0.000 2.504 462 H HA 0.341 4.900 4.556 0.004 0.000 0.322 462 H C -1.493 173.616 175.328 -0.366 0.000 1.055 462 H CA -1.082 54.882 56.048 -0.141 0.000 1.231 462 H CB 0.283 30.007 29.762 -0.063 0.000 1.417 462 H HN -0.113 nan 8.280 nan 0.000 0.472 463 F N 3.834 123.486 119.950 -0.498 0.000 2.313 463 F HA 0.176 4.707 4.527 0.006 0.000 0.369 463 F C 0.364 175.923 175.800 -0.402 0.000 1.109 463 F CA -0.802 56.977 58.000 -0.368 0.000 1.132 463 F CB 0.814 39.606 39.000 -0.347 0.000 1.291 463 F HN 0.542 nan 8.300 nan 0.000 0.496 464 E N 1.731 121.901 120.200 -0.050 0.000 2.415 464 E HA 0.314 4.666 4.350 0.003 0.000 0.263 464 E C 1.131 177.746 176.600 0.025 0.000 0.995 464 E CA 0.676 57.110 56.400 0.056 0.000 0.915 464 E CB 0.707 30.477 29.700 0.117 0.000 0.951 464 E HN 0.804 nan 8.360 nan 0.000 0.449 465 G N 3.977 112.794 108.800 0.029 0.000 2.155 465 G HA2 -0.270 3.692 3.960 0.003 0.000 0.257 465 G HA3 -0.270 3.692 3.960 0.003 0.000 0.257 465 G C 0.302 175.199 174.900 -0.005 0.000 0.983 465 G CA 0.417 45.531 45.100 0.023 0.000 0.676 465 G HN 0.479 nan 8.290 nan 0.000 0.528 466 I N 0.728 121.263 120.570 -0.059 0.000 2.460 466 I HA 0.511 4.684 4.170 0.003 0.000 0.277 466 I C 1.354 177.426 176.117 -0.075 0.000 1.057 466 I CA -0.111 61.128 61.300 -0.102 0.000 1.179 466 I CB 0.989 38.798 38.000 -0.318 0.000 1.329 466 I HN 0.102 nan 8.210 nan 0.000 0.478 467 A N 5.395 128.204 122.820 -0.018 0.000 1.903 467 A HA 0.085 4.407 4.320 0.003 0.000 0.213 467 A C 1.207 178.795 177.584 0.006 0.000 1.185 467 A CA 0.808 52.843 52.037 -0.003 0.000 0.628 467 A CB 0.048 19.061 19.000 0.021 0.000 0.830 467 A HN 0.548 nan 8.150 nan 0.000 0.446 468 K N 1.174 121.590 120.400 0.026 0.000 2.180 468 K HA 0.409 4.731 4.320 0.003 0.000 0.250 468 K C 0.158 176.790 176.600 0.052 0.000 1.135 468 K CA -0.251 56.060 56.287 0.039 0.000 1.037 468 K CB 0.498 33.027 32.500 0.049 0.000 1.624 468 K HN 0.347 nan 8.250 nan 0.000 0.382 469 L N 1.407 122.644 121.223 0.023 0.000 2.127 469 L HA -0.247 4.095 4.340 0.003 0.000 0.211 469 L C 2.161 179.067 176.870 0.060 0.000 1.089 469 L CA 1.246 56.096 54.840 0.017 0.000 0.757 469 L CB -0.310 41.738 42.059 -0.018 0.000 0.899 469 L HN 0.434 nan 8.230 nan 0.000 0.434 470 K N -0.114 120.316 120.400 0.050 0.000 2.057 470 K HA -0.102 4.220 4.320 0.003 0.000 0.207 470 K C 2.117 178.755 176.600 0.063 0.000 1.049 470 K CA 1.178 57.496 56.287 0.051 0.000 0.931 470 K CB -0.444 32.078 32.500 0.037 0.000 0.714 470 K HN 0.192 nan 8.250 nan 0.000 0.440 471 V N 0.439 120.393 119.914 0.067 0.000 2.358 471 V HA -0.238 3.884 4.120 0.003 0.000 0.246 471 V C 2.188 178.324 176.094 0.070 0.000 1.047 471 V CA 1.482 63.816 62.300 0.058 0.000 1.035 471 V CB -0.638 31.216 31.823 0.052 0.000 0.658 471 V HN 0.194 nan 8.190 nan 0.000 0.452 472 Y N 1.166 121.466 120.300 -0.001 0.000 2.128 472 Y HA -0.267 4.285 4.550 0.004 0.000 0.284 472 Y C 2.572 178.494 175.900 0.036 0.000 1.154 472 Y CA 1.978 60.080 58.100 0.002 0.000 1.149 472 Y CB -0.088 38.343 38.460 -0.048 0.000 0.976 472 Y HN 0.150 nan 8.280 nan 0.000 0.505 473 K N -0.468 120.048 120.400 0.194 0.000 2.097 473 K HA -0.210 4.112 4.320 0.003 0.000 0.206 473 K C 1.764 178.434 176.600 0.117 0.000 1.049 473 K CA 1.663 58.038 56.287 0.146 0.000 0.933 473 K CB -0.321 32.232 32.500 0.089 0.000 0.717 473 K HN 0.330 nan 8.250 nan 0.000 0.442 474 D N 1.072 121.513 120.400 0.068 0.000 2.097 474 D HA -0.152 4.490 4.640 0.003 0.000 0.195 474 D C 1.607 177.915 176.300 0.013 0.000 0.989 474 D CA 1.306 55.332 54.000 0.044 0.000 0.827 474 D CB 0.201 41.017 40.800 0.026 0.000 0.966 474 D HN 0.185 nan 8.370 nan 0.000 0.456 475 E N -1.143 119.030 120.200 -0.045 0.000 2.110 475 E HA -0.217 4.135 4.350 0.003 0.000 0.193 475 E C 1.806 178.338 176.600 -0.113 0.000 0.988 475 E CA 0.731 57.065 56.400 -0.111 0.000 0.804 475 E CB -0.231 29.349 29.700 -0.200 0.000 0.745 475 E HN 0.458 nan 8.360 nan 0.000 0.458 476 Y N 1.590 121.761 120.300 -0.216 0.000 2.145 476 Y HA -0.208 4.343 4.550 0.001 0.000 0.286 476 Y C 2.216 178.100 175.900 -0.026 0.000 1.145 476 Y CA 1.644 59.670 58.100 -0.124 0.000 1.148 476 Y CB 0.072 38.518 38.460 -0.024 0.000 0.981 476 Y HN -0.151 nan 8.280 nan 0.000 0.507 477 R N -0.287 120.336 120.500 0.205 0.000 2.081 477 R HA -0.188 4.154 4.340 0.003 0.000 0.235 477 R C 2.108 178.414 176.300 0.009 0.000 1.131 477 R CA 1.565 57.745 56.100 0.134 0.000 0.960 477 R CB -0.347 30.035 30.300 0.136 0.000 0.856 477 R HN 0.242 nan 8.270 nan 0.000 0.436 478 E N 1.017 121.206 120.200 -0.019 0.000 2.085 478 E HA -0.179 4.174 4.350 0.003 0.000 0.194 478 E C 1.666 178.206 176.600 -0.100 0.000 0.994 478 E CA 1.561 57.928 56.400 -0.054 0.000 0.801 478 E CB 0.063 29.731 29.700 -0.053 0.000 0.743 478 E HN 0.178 nan 8.360 nan 0.000 0.453 479 K N -0.412 119.895 120.400 -0.155 0.000 2.097 479 K HA -0.065 4.257 4.320 0.003 0.000 0.205 479 K C 2.184 178.655 176.600 -0.215 0.000 1.050 479 K CA 1.009 57.169 56.287 -0.212 0.000 0.938 479 K CB -0.143 32.175 32.500 -0.303 0.000 0.718 479 K HN 0.133 nan 8.250 nan 0.000 0.442 480 L N 1.110 122.207 121.223 -0.211 0.000 2.017 480 L HA -0.214 4.128 4.340 0.003 0.000 0.208 480 L C 1.879 178.690 176.870 -0.099 0.000 1.073 480 L CA 1.019 55.767 54.840 -0.152 0.000 0.745 480 L CB -0.513 41.492 42.059 -0.091 0.000 0.894 480 L HN 0.215 nan 8.230 nan 0.000 0.432 481 N N 0.085 118.740 118.700 -0.075 0.000 2.223 481 N HA -0.151 4.591 4.740 0.003 0.000 0.185 481 N C 1.331 176.803 175.510 -0.063 0.000 1.016 481 N CA 1.025 54.042 53.050 -0.055 0.000 0.863 481 N CB -0.379 38.085 38.487 -0.038 0.000 0.983 481 N HN 0.328 nan 8.380 nan 0.000 0.429 482 N N 0.407 119.056 118.700 -0.085 0.000 2.336 482 N HA 0.087 4.829 4.740 0.003 0.000 0.189 482 N C -0.011 175.435 175.510 -0.106 0.000 1.113 482 N CA -0.047 52.952 53.050 -0.086 0.000 0.858 482 N CB 0.482 38.915 38.487 -0.090 0.000 0.970 482 N HN 0.252 nan 8.380 nan 0.000 0.471 483 L N 1.698 122.848 121.223 -0.122 0.000 2.462 483 L HA 0.053 4.395 4.340 0.003 0.000 0.272 483 L C 0.826 177.643 176.870 -0.089 0.000 1.166 483 L CA 0.039 54.790 54.840 -0.148 0.000 0.880 483 L CB 0.534 42.505 42.059 -0.147 0.000 1.142 483 L HN 0.051 nan 8.230 nan 0.000 0.473 484 E N 5.495 125.642 120.200 -0.088 0.000 2.180 484 E HA 0.377 4.729 4.350 0.003 0.000 0.283 484 E C -1.339 175.272 176.600 0.018 0.000 1.061 484 E CA -0.377 56.004 56.400 -0.032 0.000 0.861 484 E CB 0.630 30.312 29.700 -0.030 0.000 1.056 484 E HN 0.463 nan 8.360 nan 0.000 0.407 485 L N 3.856 125.100 121.223 0.035 0.000 2.410 485 L HA 0.316 4.658 4.340 0.003 0.000 0.270 485 L C 0.127 177.027 176.870 0.050 0.000 0.983 485 L CA -0.938 53.948 54.840 0.076 0.000 0.822 485 L CB 2.060 44.169 42.059 0.084 0.000 1.285 485 L HN 0.585 nan 8.230 nan 0.000 0.409 486 S N -0.211 115.520 115.700 0.053 0.000 2.608 486 S HA 0.115 4.587 4.470 0.003 0.000 0.261 486 S C 0.555 175.173 174.600 0.031 0.000 1.314 486 S CA -0.527 57.692 58.200 0.032 0.000 0.992 486 S CB 1.104 64.318 63.200 0.024 0.000 0.935 486 S HN 0.622 nan 8.310 nan 0.000 0.564 487 D N 1.087 121.499 120.400 0.021 0.000 2.116 487 D HA -0.107 4.535 4.640 0.003 0.000 0.193 487 D C 1.842 178.158 176.300 0.026 0.000 0.998 487 D CA 1.847 55.859 54.000 0.020 0.000 0.836 487 D CB -0.420 40.388 40.800 0.013 0.000 0.951 487 D HN 0.742 nan 8.370 nan 0.000 0.449 488 E N 0.377 120.588 120.200 0.018 0.000 2.106 488 E HA -0.116 4.236 4.350 0.003 0.000 0.192 488 E C 2.194 178.812 176.600 0.030 0.000 0.984 488 E CA 0.738 57.146 56.400 0.014 0.000 0.806 488 E CB -0.113 29.578 29.700 -0.015 0.000 0.750 488 E HN 0.377 nan 8.360 nan 0.000 0.458 489 Q N -0.023 119.796 119.800 0.032 0.000 2.084 489 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 489 Q C 2.306 178.374 176.000 0.113 0.000 0.978 489 Q CA 1.228 57.068 55.803 0.063 0.000 0.844 489 Q CB -0.126 28.657 28.738 0.076 0.000 0.898 489 Q HN 0.132 nan 8.270 nan 0.000 0.426 490 R N 0.750 121.300 120.500 0.083 0.000 2.081 490 R HA -0.213 4.129 4.340 0.003 0.000 0.235 490 R C 2.013 178.357 176.300 0.074 0.000 1.131 490 R CA 1.696 57.839 56.100 0.072 0.000 0.960 490 R CB 0.010 30.336 30.300 0.043 0.000 0.856 490 R HN 0.094 nan 8.270 nan 0.000 0.436 491 E N -0.644 119.601 120.200 0.075 0.000 2.106 491 E HA -0.210 4.142 4.350 0.003 0.000 0.192 491 E C 1.708 178.373 176.600 0.109 0.000 0.984 491 E CA 1.664 58.107 56.400 0.070 0.000 0.806 491 E CB -0.162 29.572 29.700 0.057 0.000 0.750 491 E HN 0.503 nan 8.360 nan 0.000 0.458 492 H N -0.344 118.737 119.070 0.019 0.000 2.389 492 H HA 0.006 4.563 4.556 0.003 0.000 0.299 492 H C 2.046 177.396 175.328 0.037 0.000 1.081 492 H CA 1.684 57.746 56.048 0.024 0.000 1.345 492 H CB -0.211 29.561 29.762 0.018 0.000 1.393 492 H HN 0.264 nan 8.280 nan 0.000 0.520 493 L N -0.312 120.988 121.223 0.129 0.000 2.017 493 L HA -0.157 4.185 4.340 0.003 0.000 0.208 493 L C 2.060 178.937 176.870 0.013 0.000 1.073 493 L CA 1.401 56.277 54.840 0.060 0.000 0.745 493 L CB -0.258 41.863 42.059 0.103 0.000 0.894 493 L HN 0.349 nan 8.230 nan 0.000 0.432 494 L N -0.451 120.783 121.223 0.019 0.000 2.056 494 L HA -0.221 4.121 4.340 0.003 0.000 0.207 494 L C 2.673 179.539 176.870 -0.007 0.000 1.078 494 L CA 1.317 56.159 54.840 0.003 0.000 0.749 494 L CB -0.468 41.594 42.059 0.004 0.000 0.901 494 L HN 0.225 nan 8.230 nan 0.000 0.433 495 K N -0.155 120.233 120.400 -0.019 0.000 2.057 495 K HA -0.245 4.077 4.320 0.003 0.000 0.207 495 K C 2.048 178.605 176.600 -0.073 0.000 1.049 495 K CA 1.557 57.820 56.287 -0.040 0.000 0.931 495 K CB -0.099 32.381 32.500 -0.033 0.000 0.714 495 K HN 0.105 nan 8.250 nan 0.000 0.440 496 E N 0.980 121.114 120.200 -0.110 0.000 2.153 496 E HA -0.129 4.223 4.350 0.003 0.000 0.194 496 E C 1.729 178.260 176.600 -0.114 0.000 0.988 496 E CA 1.245 57.577 56.400 -0.113 0.000 0.811 496 E CB -0.091 29.542 29.700 -0.112 0.000 0.746 496 E HN 0.304 nan 8.360 nan 0.000 0.466 497 A N -0.515 122.282 122.820 -0.039 0.000 1.933 497 A HA -0.174 4.148 4.320 0.003 0.000 0.218 497 A C 2.429 180.080 177.584 0.111 0.000 1.175 497 A CA 1.969 54.034 52.037 0.047 0.000 0.628 497 A CB -0.988 18.100 19.000 0.147 0.000 0.814 497 A HN 0.331 nan 8.150 nan 0.000 0.444 498 T N 0.191 114.776 114.554 0.051 0.000 2.746 498 T HA -0.123 4.229 4.350 0.003 0.000 0.267 498 T C 1.497 176.162 174.700 -0.059 0.000 1.039 498 T CA 1.621 63.741 62.100 0.033 0.000 1.142 498 T CB -0.408 68.450 68.868 -0.017 0.000 0.866 498 T HN 0.487 nan 8.240 nan 0.000 0.444 499 D N 1.188 121.492 120.400 -0.161 0.000 2.144 499 D HA 0.006 4.648 4.640 0.003 0.000 0.199 499 D C 2.268 178.283 176.300 -0.475 0.000 0.984 499 D CA 1.075 54.864 54.000 -0.353 0.000 0.834 499 D CB -0.385 40.233 40.800 -0.303 0.000 0.955 499 D HN 0.415 nan 8.370 nan 0.000 0.465 500 A N 0.093 122.726 122.820 -0.312 0.000 1.898 500 A HA -0.118 4.204 4.320 0.003 0.000 0.216 500 A C 2.073 179.443 177.584 -0.358 0.000 1.181 500 A CA 0.783 52.611 52.037 -0.349 0.000 0.620 500 A CB -0.941 17.696 19.000 -0.605 0.000 0.819 500 A HN 0.139 nan 8.150 nan 0.000 0.442 501 F N -0.211 119.599 119.950 -0.234 0.000 2.134 501 F HA -0.164 4.364 4.527 0.002 0.000 0.299 501 F C 2.440 178.113 175.800 -0.210 0.000 1.097 501 F CA 1.583 59.475 58.000 -0.179 0.000 1.264 501 F CB -0.209 38.745 39.000 -0.077 0.000 1.001 501 F HN 0.039 nan 8.300 nan 0.000 0.479 502 V N -0.436 119.421 119.914 -0.094 0.000 2.343 502 V HA -0.323 3.799 4.120 0.003 0.000 0.247 502 V C 2.115 178.048 176.094 -0.269 0.000 1.051 502 V CA 1.801 63.992 62.300 -0.181 0.000 1.036 502 V CB -0.824 30.826 31.823 -0.287 0.000 0.654 502 V HN 0.251 nan 8.190 nan 0.000 0.451 503 F N 0.444 120.183 119.950 -0.353 0.000 2.091 503 F HA -0.217 4.311 4.527 0.003 0.000 0.299 503 F C 2.565 177.988 175.800 -0.629 0.000 1.103 503 F CA 1.795 59.453 58.000 -0.569 0.000 1.228 503 F CB -0.471 37.890 39.000 -1.064 0.000 0.984 503 F HN 0.200 nan 8.300 nan 0.000 0.477 504 N N -0.718 117.678 118.700 -0.507 0.000 2.188 504 N HA -0.223 4.519 4.740 0.003 0.000 0.184 504 N C 1.756 176.945 175.510 -0.535 0.000 1.018 504 N CA 1.296 53.997 53.050 -0.582 0.000 0.858 504 N CB -0.632 37.506 38.487 -0.581 0.000 0.989 504 N HN 0.485 nan 8.380 nan 0.000 0.426 505 H N 1.038 119.905 119.070 -0.338 0.000 2.387 505 H HA -0.039 4.520 4.556 0.004 0.000 0.299 505 H C 1.839 177.112 175.328 -0.091 0.000 1.090 505 H CA 1.229 57.188 56.048 -0.147 0.000 1.332 505 H CB 0.367 30.122 29.762 -0.012 0.000 1.386 505 H HN 0.266 nan 8.280 nan 0.000 0.516 506 Q N -0.221 119.587 119.800 0.013 0.000 2.224 506 Q HA -0.094 4.248 4.340 0.003 0.000 0.203 506 Q C 2.498 178.497 176.000 -0.002 0.000 0.970 506 Q CA 1.120 56.913 55.803 -0.017 0.000 0.865 506 Q CB 0.319 29.037 28.738 -0.033 0.000 0.922 506 Q HN 0.347 nan 8.270 nan 0.000 0.445 507 V N 0.386 120.254 119.914 -0.077 0.000 2.343 507 V HA -0.246 3.876 4.120 0.003 0.000 0.247 507 V C 1.845 177.971 176.094 0.054 0.000 1.051 507 V CA 1.654 63.932 62.300 -0.036 0.000 1.036 507 V CB -0.535 31.239 31.823 -0.081 0.000 0.654 507 V HN 0.277 nan 8.190 nan 0.000 0.451 508 F N 0.849 120.823 119.950 0.040 0.000 2.146 508 F HA -0.048 4.481 4.527 0.003 0.000 0.298 508 F C 2.474 178.248 175.800 -0.044 0.000 1.096 508 F CA 0.804 58.809 58.000 0.008 0.000 1.275 508 F CB -1.594 37.546 39.000 0.234 0.000 1.008 508 F HN 0.119 nan 8.300 nan 0.000 0.480 509 A N 0.181 123.160 122.820 0.264 0.000 1.908 509 A HA -0.205 4.117 4.320 0.003 0.000 0.218 509 A C 2.050 179.655 177.584 0.035 0.000 1.181 509 A CA 2.116 54.239 52.037 0.144 0.000 0.627 509 A CB -0.910 18.139 19.000 0.080 0.000 0.818 509 A HN 0.272 nan 8.150 nan 0.000 0.445 510 D N -0.007 120.393 120.400 -0.000 0.000 2.117 510 D HA -0.116 4.527 4.640 0.003 0.000 0.197 510 D C 1.902 178.139 176.300 -0.106 0.000 0.987 510 D CA 1.087 55.066 54.000 -0.034 0.000 0.829 510 D CB -0.386 40.401 40.800 -0.021 0.000 0.961 510 D HN 0.455 nan 8.370 nan 0.000 0.460 511 L N 0.330 121.402 121.223 -0.252 0.000 2.131 511 L HA -0.055 4.287 4.340 0.003 0.000 0.210 511 L C 2.452 179.102 176.870 -0.366 0.000 1.092 511 L CA 1.272 55.822 54.840 -0.483 0.000 0.759 511 L CB -0.456 40.918 42.059 -1.142 0.000 0.903 511 L HN 0.083 nan 8.230 nan 0.000 0.435 512 G N -0.384 108.293 108.800 -0.205 0.000 2.484 512 G HA2 -0.162 3.800 3.960 0.003 0.000 0.218 512 G HA3 -0.162 3.800 3.960 0.003 0.000 0.218 512 G C 1.426 176.367 174.900 0.069 0.000 1.130 512 G CA 0.126 45.288 45.100 0.103 0.000 0.784 512 G HN 0.312 nan 8.290 nan 0.000 0.543 513 K N 0.153 120.565 120.400 0.020 0.000 2.469 513 K HA 0.299 4.621 4.320 0.003 0.000 0.201 513 K C 1.396 178.004 176.600 0.013 0.000 1.028 513 K CA 0.270 56.571 56.287 0.023 0.000 1.170 513 K CB 0.388 32.897 32.500 0.015 0.000 0.874 513 K HN 0.226 nan 8.250 nan 0.000 0.507 514 G N 1.498 110.304 108.800 0.009 0.000 2.153 514 G HA2 -0.277 3.685 3.960 0.003 0.000 0.252 514 G HA3 -0.277 3.685 3.960 0.003 0.000 0.252 514 G C 0.133 175.032 174.900 -0.002 0.000 0.994 514 G CA 0.194 45.300 45.100 0.010 0.000 0.698 514 G HN 0.196 nan 8.290 nan 0.000 0.521 515 L N 0.000 121.212 121.223 -0.018 0.000 2.949 515 L HA 0.000 4.342 4.340 0.003 0.000 0.249 515 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 515 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 515 L HN 0.000 nan 8.230 nan 0.000 0.502