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 3llm_1_A DATA FIRST_RESID 329 DATA SEQUENCE VVPWSPPQSN WNPWTSSNID EGPLAFATPE QISXDLKNEL XYQLEQDHDL DATA SEQUENCE QAILQERELL PVKKFESEIL EAISQNSVVI IRGATGCGKT TQVPQFILDD DATA SEQUENCE FIQNDRAAEC NIVVTQPRRI SAVSVAERVA FERGEEPGKS CGYSVRFESI DATA SEQUENCE LPRPHASIXF CTVGVLLRKL EAGIRGISHV IVDEIHERDI NTDFLLVVLR DATA SEQUENCE DVVQAYPEVR IVLXSATIDT SXFCEYFFNC PIIEV 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 329 V HA 0.000 nan 4.120 nan 0.000 0.244 329 V C 0.000 176.174 176.094 0.134 0.000 1.182 329 V CA 0.000 62.352 62.300 0.086 0.000 1.235 329 V CB 0.000 31.855 31.823 0.054 0.000 1.184 330 V N 3.321 123.336 119.914 0.168 0.000 2.585 330 V HA 0.200 4.321 4.120 0.002 0.000 0.296 330 V C -1.874 174.381 176.094 0.268 0.000 1.035 330 V CA -0.625 61.787 62.300 0.187 0.000 1.084 330 V CB 0.613 32.540 31.823 0.173 0.000 0.953 330 V HN 0.831 nan 8.190 nan 0.000 0.483 331 P HA 0.195 nan 4.420 nan 0.000 0.269 331 P C -0.944 176.402 177.300 0.076 0.000 1.209 331 P CA -0.123 63.059 63.100 0.137 0.000 0.776 331 P CB 0.448 32.171 31.700 0.038 0.000 0.876 332 W N 1.643 122.705 121.300 -0.396 0.000 3.363 332 W HA 0.482 5.143 4.660 0.001 0.000 0.306 332 W C -1.426 174.756 176.519 -0.561 0.000 1.253 332 W CA 0.019 57.019 57.345 -0.575 0.000 1.195 332 W CB 1.560 30.485 29.460 -0.892 0.000 1.366 332 W HN 0.515 nan 8.180 nan 0.000 0.551 333 S N 3.431 118.430 115.700 -1.169 0.000 2.596 333 S HA 0.727 5.198 4.470 0.002 0.000 0.270 333 S C -3.053 170.468 174.600 -1.798 0.000 1.155 333 S CA -1.530 55.988 58.200 -1.137 0.000 0.827 333 S CB 2.247 65.085 63.200 -0.603 0.000 1.130 333 S HN 0.191 nan 8.310 nan 0.000 0.467 334 P HA 0.317 nan 4.420 nan 0.000 0.271 334 P C -2.660 174.350 177.300 -0.484 0.000 1.244 334 P CA -1.071 61.591 63.100 -0.730 0.000 0.793 334 P CB -0.824 30.711 31.700 -0.275 0.000 0.984 335 P HA 0.072 nan 4.420 nan 0.000 0.268 335 P C -0.717 176.531 177.300 -0.086 0.000 1.205 335 P CA 0.544 63.560 63.100 -0.139 0.000 0.771 335 P CB 0.403 32.061 31.700 -0.070 0.000 0.858 336 Q N 0.426 120.225 119.800 -0.001 0.000 2.377 336 Q HA 0.246 4.587 4.340 0.002 0.000 0.271 336 Q C 1.215 177.309 176.000 0.156 0.000 1.077 336 Q CA -0.578 55.243 55.803 0.030 0.000 0.820 336 Q CB 1.718 30.455 28.738 -0.002 0.000 1.347 336 Q HN 0.435 nan 8.270 nan 0.000 0.444 337 S N 0.840 116.601 115.700 0.101 0.000 2.419 337 S HA -0.173 4.298 4.470 0.002 0.000 0.233 337 S C 1.062 175.830 174.600 0.280 0.000 1.016 337 S CA 1.635 59.928 58.200 0.155 0.000 0.974 337 S CB -0.204 63.032 63.200 0.060 0.000 0.786 337 S HN 0.798 nan 8.310 nan 0.000 0.492 338 N N -0.308 118.517 118.700 0.208 0.000 2.336 338 N HA -0.015 4.726 4.740 0.002 0.000 0.189 338 N C 0.100 175.729 175.510 0.198 0.000 1.113 338 N CA -0.184 52.983 53.050 0.194 0.000 0.858 338 N CB -0.154 38.447 38.487 0.190 0.000 0.970 338 N HN 0.708 nan 8.380 nan 0.000 0.471 339 W N 1.787 123.067 121.300 -0.033 0.000 2.529 339 W HA 0.397 5.058 4.660 0.001 0.000 0.321 339 W C -1.135 175.268 176.519 -0.192 0.000 1.047 339 W CA -0.867 56.416 57.345 -0.104 0.000 1.216 339 W CB 1.277 30.664 29.460 -0.122 0.000 1.357 339 W HN -0.194 nan 8.180 nan 0.000 0.489 340 N N 7.549 125.685 118.700 -0.940 0.000 2.485 340 N HA 0.198 4.939 4.740 0.002 0.000 0.243 340 N C -1.609 173.262 175.510 -1.065 0.000 0.987 340 N CA -2.049 50.507 53.050 -0.825 0.000 0.940 340 N CB 1.903 40.049 38.487 -0.569 0.000 1.122 340 N HN 0.183 nan 8.380 nan 0.000 0.509 341 P HA -0.018 nan 4.420 nan 0.000 0.229 341 P C 0.729 177.779 177.300 -0.418 0.000 1.160 341 P CA 0.908 63.658 63.100 -0.583 0.000 0.777 341 P CB 0.088 31.312 31.700 -0.792 0.000 0.814 342 W N 0.713 121.903 121.300 -0.182 0.000 2.576 342 W HA 0.015 4.676 4.660 0.001 0.000 0.275 342 W C 2.116 178.542 176.519 -0.155 0.000 1.241 342 W CA 1.109 58.372 57.345 -0.136 0.000 1.328 342 W CB -0.873 28.507 29.460 -0.134 0.000 1.092 342 W HN -0.012 nan 8.180 nan 0.000 0.586 343 T N -3.639 110.888 114.554 -0.044 0.000 3.069 343 T HA 0.184 4.535 4.350 0.002 0.000 0.252 343 T C 0.769 175.345 174.700 -0.206 0.000 1.053 343 T CA 0.282 62.315 62.100 -0.112 0.000 0.964 343 T CB -0.150 68.625 68.868 -0.154 0.000 1.005 343 T HN -0.097 nan 8.240 nan 0.000 0.532 344 S N 1.429 116.935 115.700 -0.323 0.000 3.524 344 S HA -0.095 4.376 4.470 0.002 0.000 0.377 344 S C 0.286 174.544 174.600 -0.571 0.000 0.949 344 S CA 0.569 58.580 58.200 -0.316 0.000 1.264 344 S CB -1.993 61.254 63.200 0.079 0.000 0.918 344 S HN 1.345 nan 8.310 nan 0.000 0.517 345 S N -0.342 114.646 115.700 -1.187 0.000 2.636 345 S HA 0.597 5.068 4.470 0.002 0.000 0.268 345 S C -0.971 173.150 174.600 -0.798 0.000 1.159 345 S CA -1.263 56.476 58.200 -0.768 0.000 0.815 345 S CB 0.827 63.846 63.200 -0.301 0.000 1.130 345 S HN 0.216 nan 8.310 nan 0.000 0.471 346 N N 0.453 119.017 118.700 -0.227 0.000 2.508 346 N HA 0.327 5.068 4.740 0.002 0.000 0.264 346 N C -0.474 174.970 175.510 -0.111 0.000 1.216 346 N CA -0.036 52.983 53.050 -0.052 0.000 0.943 346 N CB 0.266 38.815 38.487 0.103 0.000 1.113 346 N HN 0.585 nan 8.380 nan 0.000 0.447 347 I N 1.561 122.087 120.570 -0.073 0.000 2.396 347 I HA -0.018 4.153 4.170 0.002 0.000 0.289 347 I C 0.611 176.698 176.117 -0.049 0.000 1.056 347 I CA 0.042 61.271 61.300 -0.118 0.000 1.365 347 I CB 0.398 38.303 38.000 -0.158 0.000 1.407 347 I HN 0.529 nan 8.210 nan 0.000 0.509 348 D N 4.345 124.704 120.400 -0.068 0.000 2.599 348 D HA 0.220 4.861 4.640 0.002 0.000 0.249 348 D C -0.016 176.241 176.300 -0.071 0.000 1.313 348 D CA -0.183 53.805 54.000 -0.020 0.000 0.815 348 D CB 0.387 41.199 40.800 0.020 0.000 1.077 348 D HN 0.467 nan 8.370 nan 0.000 0.492 349 E N -0.430 119.695 120.200 -0.124 0.000 2.413 349 E HA 0.544 4.895 4.350 0.002 0.000 0.277 349 E C -0.161 176.356 176.600 -0.138 0.000 0.958 349 E CA -0.773 55.560 56.400 -0.112 0.000 0.779 349 E CB 2.287 31.935 29.700 -0.087 0.000 1.278 349 E HN 0.179 nan 8.360 nan 0.000 0.456 350 G N 1.966 110.700 108.800 -0.109 0.000 2.855 350 G HA2 -0.172 3.789 3.960 0.002 0.000 0.352 350 G HA3 -0.172 3.789 3.960 0.002 0.000 0.352 350 G C -2.449 172.376 174.900 -0.125 0.000 1.415 350 G CA -0.766 44.274 45.100 -0.099 0.000 0.871 350 G HN 0.428 nan 8.290 nan 0.000 0.543 351 P HA 0.439 nan 4.420 nan 0.000 0.271 351 P C 1.007 178.242 177.300 -0.108 0.000 1.218 351 P CA 0.081 63.126 63.100 -0.091 0.000 0.780 351 P CB 0.476 32.145 31.700 -0.052 0.000 0.901 352 L N -0.753 120.397 121.223 -0.121 0.000 3.843 352 L HA -0.325 4.016 4.340 0.002 0.000 0.411 352 L C 1.719 178.491 176.870 -0.163 0.000 1.205 352 L CA 0.473 55.254 54.840 -0.098 0.000 0.945 352 L CB -2.198 39.846 42.059 -0.026 0.000 1.929 352 L HN 0.485 nan 8.230 nan 0.000 0.934 353 A N -0.426 122.161 122.820 -0.387 0.000 1.997 353 A HA -0.177 4.144 4.320 0.002 0.000 0.221 353 A C 1.415 178.746 177.584 -0.423 0.000 1.172 353 A CA 2.528 54.217 52.037 -0.580 0.000 0.645 353 A CB -0.428 17.921 19.000 -1.086 0.000 0.813 353 A HN 0.525 nan 8.150 nan 0.000 0.454 354 F N -1.554 118.414 119.950 0.029 0.000 2.688 354 F HA 0.578 5.106 4.527 0.002 0.000 0.310 354 F C 1.200 177.016 175.800 0.026 0.000 1.098 354 F CA -0.842 57.175 58.000 0.027 0.000 1.228 354 F CB -0.750 38.259 39.000 0.016 0.000 1.042 354 F HN 0.223 nan 8.300 nan 0.000 0.557 355 A N 0.515 123.409 122.820 0.124 0.000 2.267 355 A HA 0.538 4.859 4.320 0.002 0.000 0.271 355 A C 0.793 178.416 177.584 0.066 0.000 1.131 355 A CA 0.105 52.191 52.037 0.082 0.000 0.818 355 A CB -0.182 18.840 19.000 0.038 0.000 1.118 355 A HN 0.265 nan 8.150 nan 0.000 0.501 356 T N -2.340 112.237 114.554 0.038 0.000 2.849 356 T HA 0.421 4.772 4.350 0.002 0.000 0.284 356 T C -2.066 172.627 174.700 -0.011 0.000 1.004 356 T CA -1.234 60.876 62.100 0.018 0.000 1.021 356 T CB 0.694 69.569 68.868 0.012 0.000 1.013 356 T HN 0.303 nan 8.240 nan 0.000 0.527 357 P HA -0.068 nan 4.420 nan 0.000 0.215 357 P C 1.312 178.585 177.300 -0.046 0.000 1.153 357 P CA 1.050 64.108 63.100 -0.069 0.000 0.853 357 P CB 0.029 31.695 31.700 -0.056 0.000 0.788 358 E N -0.301 119.886 120.200 -0.022 0.000 2.085 358 E HA -0.210 4.141 4.350 0.002 0.000 0.194 358 E C 2.191 178.784 176.600 -0.012 0.000 0.994 358 E CA 1.364 57.757 56.400 -0.013 0.000 0.801 358 E CB -0.830 28.867 29.700 -0.006 0.000 0.743 358 E HN 0.417 nan 8.360 nan 0.000 0.453 359 Q N -0.229 119.565 119.800 -0.010 0.000 2.046 359 Q HA -0.063 4.278 4.340 0.002 0.000 0.200 359 Q C 2.338 178.332 176.000 -0.011 0.000 0.975 359 Q CA 1.071 56.870 55.803 -0.007 0.000 0.836 359 Q CB -0.150 28.589 28.738 0.001 0.000 0.896 359 Q HN 0.311 nan 8.270 nan 0.000 0.428 360 I N 0.663 121.219 120.570 -0.024 0.000 2.208 360 I HA -0.217 3.954 4.170 0.002 0.000 0.245 360 I C 1.263 177.365 176.117 -0.024 0.000 1.097 360 I CA 0.388 61.670 61.300 -0.029 0.000 1.363 360 I CB -0.176 37.768 38.000 -0.092 0.000 1.051 360 I HN 0.009 nan 8.210 nan 0.000 0.413 364 L N 1.158 122.392 121.223 0.019 0.000 2.109 364 L HA 0.094 4.435 4.340 0.002 0.000 0.207 364 L C 2.407 179.300 176.870 0.039 0.000 1.086 364 L CA 1.183 56.043 54.840 0.033 0.000 0.760 364 L CB -0.240 41.846 42.059 0.046 0.000 0.910 364 L HN 0.051 nan 8.230 nan 0.000 0.437 365 K N 0.157 120.577 120.400 0.035 0.000 2.057 365 K HA -0.189 4.132 4.320 0.002 0.000 0.207 365 K C 1.958 178.581 176.600 0.039 0.000 1.049 365 K CA 1.529 57.839 56.287 0.038 0.000 0.931 365 K CB 0.048 32.567 32.500 0.030 0.000 0.714 365 K HN 0.234 nan 8.250 nan 0.000 0.440 366 N N 1.121 119.838 118.700 0.028 0.000 2.120 366 N HA -0.206 4.535 4.740 0.002 0.000 0.188 366 N C 1.605 177.146 175.510 0.052 0.000 1.024 366 N CA 1.349 54.416 53.050 0.028 0.000 0.852 366 N CB -0.210 38.273 38.487 -0.007 0.000 1.003 366 N HN 0.403 nan 8.380 nan 0.000 0.424 367 E N -0.059 120.165 120.200 0.040 0.000 2.153 367 E HA -0.125 4.226 4.350 0.002 0.000 0.194 367 E C 0.712 177.378 176.600 0.109 0.000 0.988 367 E CA 0.214 56.653 56.400 0.066 0.000 0.811 367 E CB 0.028 29.751 29.700 0.039 0.000 0.746 367 E HN 0.103 nan 8.360 nan 0.000 0.466 371 Q N 1.364 121.177 119.800 0.022 0.000 2.156 371 Q HA -0.231 4.110 4.340 0.002 0.000 0.211 371 Q C 1.736 177.648 176.000 -0.145 0.000 0.995 371 Q CA 2.848 58.598 55.803 -0.088 0.000 0.877 371 Q CB -0.291 28.450 28.738 0.004 0.000 0.920 371 Q HN 0.728 nan 8.270 nan 0.000 0.416 372 L N 0.172 121.343 121.223 -0.088 0.000 2.012 372 L HA -0.217 4.124 4.340 0.002 0.000 0.210 372 L C 2.365 179.155 176.870 -0.133 0.000 1.073 372 L CA 1.631 56.421 54.840 -0.083 0.000 0.748 372 L CB -0.505 41.535 42.059 -0.032 0.000 0.891 372 L HN 0.278 nan 8.230 nan 0.000 0.431 373 E N -0.497 119.608 120.200 -0.159 0.000 2.153 373 E HA -0.218 4.133 4.350 0.002 0.000 0.194 373 E C 2.174 178.581 176.600 -0.322 0.000 0.988 373 E CA 0.888 57.178 56.400 -0.184 0.000 0.811 373 E CB 0.051 29.660 29.700 -0.151 0.000 0.746 373 E HN 0.490 nan 8.360 nan 0.000 0.466 374 Q N 0.192 119.732 119.800 -0.433 0.000 2.373 374 Q HA 0.029 4.370 4.340 0.002 0.000 0.210 374 Q C 0.145 175.850 176.000 -0.491 0.000 0.913 374 Q CA 0.494 56.002 55.803 -0.491 0.000 0.911 374 Q CB 0.229 28.637 28.738 -0.549 0.000 1.040 374 Q HN 0.050 nan 8.270 nan 0.000 0.521 375 D N 0.530 120.709 120.400 -0.368 0.000 2.428 375 D HA 0.072 4.713 4.640 0.002 0.000 0.221 375 D C 0.599 176.760 176.300 -0.232 0.000 1.123 375 D CA -0.093 53.748 54.000 -0.265 0.000 0.869 375 D CB 0.411 41.112 40.800 -0.164 0.000 1.032 375 D HN 0.016 nan 8.370 nan 0.000 0.506 376 H N 2.215 121.245 119.070 -0.065 0.000 2.470 376 H HA -0.031 4.526 4.556 0.002 0.000 0.289 376 H C 0.796 176.096 175.328 -0.048 0.000 1.033 376 H CA 0.612 56.630 56.048 -0.051 0.000 1.331 376 H CB 0.450 30.188 29.762 -0.040 0.000 1.414 376 H HN 0.505 nan 8.280 nan 0.000 0.545 377 D N 0.791 121.216 120.400 0.041 0.000 2.144 377 D HA -0.124 4.517 4.640 0.002 0.000 0.199 377 D C 2.288 178.553 176.300 -0.058 0.000 0.984 377 D CA 0.432 54.428 54.000 -0.007 0.000 0.834 377 D CB -0.310 40.473 40.800 -0.028 0.000 0.955 377 D HN 0.223 nan 8.370 nan 0.000 0.465 378 L N 0.778 121.950 121.223 -0.085 0.000 2.201 378 L HA -0.129 4.212 4.340 0.002 0.000 0.212 378 L C 2.097 178.931 176.870 -0.060 0.000 1.105 378 L CA 1.450 56.224 54.840 -0.110 0.000 0.775 378 L CB -0.235 41.757 42.059 -0.112 0.000 0.913 378 L HN -0.072 nan 8.230 nan 0.000 0.440 379 Q N -0.942 118.846 119.800 -0.020 0.000 2.172 379 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 379 Q C 2.293 178.300 176.000 0.011 0.000 0.964 379 Q CA 1.270 57.078 55.803 0.009 0.000 0.855 379 Q CB -0.247 28.521 28.738 0.050 0.000 0.918 379 Q HN 0.687 nan 8.270 nan 0.000 0.444 380 A N 0.934 123.760 122.820 0.011 0.000 1.877 380 A HA -0.186 4.135 4.320 0.002 0.000 0.216 380 A C 2.011 179.603 177.584 0.014 0.000 1.186 380 A CA 1.190 53.236 52.037 0.015 0.000 0.620 380 A CB -0.625 18.387 19.000 0.021 0.000 0.822 380 A HN 0.309 nan 8.150 nan 0.000 0.443 381 I N -0.236 120.327 120.570 -0.011 0.000 2.226 381 I HA -0.260 3.911 4.170 0.002 0.000 0.245 381 I C 2.299 178.421 176.117 0.008 0.000 1.100 381 I CA 1.060 62.352 61.300 -0.012 0.000 1.374 381 I CB -0.299 37.632 38.000 -0.115 0.000 1.057 381 I HN 0.288 nan 8.210 nan 0.000 0.413 382 L N -0.113 121.111 121.223 0.001 0.000 2.131 382 L HA -0.238 4.103 4.340 0.002 0.000 0.210 382 L C 2.556 179.448 176.870 0.037 0.000 1.092 382 L CA 1.348 56.203 54.840 0.024 0.000 0.759 382 L CB -0.510 41.561 42.059 0.019 0.000 0.903 382 L HN 0.349 nan 8.230 nan 0.000 0.435 383 Q N -0.334 119.484 119.800 0.030 0.000 2.123 383 Q HA -0.235 4.106 4.340 0.002 0.000 0.199 383 Q C 2.082 178.106 176.000 0.040 0.000 0.966 383 Q CA 1.346 57.168 55.803 0.032 0.000 0.845 383 Q CB 0.060 28.812 28.738 0.024 0.000 0.907 383 Q HN 0.419 nan 8.270 nan 0.000 0.439 384 E N 0.538 120.765 120.200 0.044 0.000 2.077 384 E HA -0.191 4.160 4.350 0.002 0.000 0.193 384 E C 1.911 178.548 176.600 0.062 0.000 0.989 384 E CA 0.973 57.405 56.400 0.052 0.000 0.800 384 E CB 0.173 29.910 29.700 0.062 0.000 0.746 384 E HN 0.176 nan 8.360 nan 0.000 0.452 385 R N 0.169 120.710 120.500 0.068 0.000 2.120 385 R HA -0.137 4.204 4.340 0.002 0.000 0.234 385 R C 2.229 178.594 176.300 0.108 0.000 1.123 385 R CA 1.307 57.460 56.100 0.089 0.000 0.975 385 R CB -0.131 30.228 30.300 0.099 0.000 0.866 385 R HN 0.237 nan 8.270 nan 0.000 0.446 386 E N 0.544 120.796 120.200 0.086 0.000 2.204 386 E HA -0.136 4.215 4.350 0.002 0.000 0.195 386 E C 1.330 177.971 176.600 0.068 0.000 0.990 386 E CA 0.780 57.226 56.400 0.077 0.000 0.821 386 E CB 0.097 29.826 29.700 0.048 0.000 0.750 386 E HN 0.299 nan 8.360 nan 0.000 0.477 387 L N 0.756 122.017 121.223 0.062 0.000 2.591 387 L HA 0.127 4.468 4.340 0.002 0.000 0.228 387 L C 0.407 177.317 176.870 0.067 0.000 1.133 387 L CA -0.221 54.651 54.840 0.053 0.000 0.880 387 L CB -0.015 42.069 42.059 0.042 0.000 1.033 387 L HN 0.009 nan 8.230 nan 0.000 0.450 388 L N 0.858 122.137 121.223 0.093 0.000 2.371 388 L HA 0.156 4.497 4.340 0.002 0.000 0.272 388 L C -0.979 175.968 176.870 0.128 0.000 1.124 388 L CA -1.579 53.322 54.840 0.102 0.000 0.816 388 L CB 0.627 42.751 42.059 0.107 0.000 1.129 388 L HN -0.176 nan 8.230 nan 0.000 0.448 389 P HA -0.210 nan 4.420 nan 0.000 0.217 389 P C 1.609 179.075 177.300 0.276 0.000 1.148 389 P CA 0.910 64.112 63.100 0.170 0.000 0.834 389 P CB 0.241 32.037 31.700 0.160 0.000 0.783 390 V N -0.366 119.719 119.914 0.284 0.000 2.626 390 V HA -0.217 3.903 4.120 0.002 0.000 0.252 390 V C 2.413 178.777 176.094 0.450 0.000 1.067 390 V CA 1.939 64.485 62.300 0.410 0.000 1.081 390 V CB -0.857 31.144 31.823 0.296 0.000 0.686 390 V HN -0.021 nan 8.190 nan 0.000 0.468 391 K N 1.299 121.900 120.400 0.334 0.000 2.052 391 K HA -0.271 4.050 4.320 0.002 0.000 0.215 391 K C 1.973 178.580 176.600 0.012 0.000 1.053 391 K CA 2.336 58.745 56.287 0.204 0.000 0.934 391 K CB -0.596 31.989 32.500 0.141 0.000 0.717 391 K HN 0.560 nan 8.250 nan 0.000 0.450 392 K N -0.817 119.547 120.400 -0.061 0.000 2.097 392 K HA -0.213 4.107 4.320 0.002 0.000 0.214 392 K C 1.885 178.283 176.600 -0.337 0.000 1.052 392 K CA 2.144 58.248 56.287 -0.305 0.000 0.932 392 K CB -0.488 31.654 32.500 -0.598 0.000 0.716 392 K HN 0.229 nan 8.250 nan 0.000 0.455 393 F N 1.170 121.129 119.950 0.014 0.000 2.773 393 F HA 0.081 4.609 4.527 0.002 0.000 0.304 393 F C 2.092 177.880 175.800 -0.020 0.000 1.129 393 F CA -0.103 57.905 58.000 0.014 0.000 1.378 393 F CB -0.256 38.777 39.000 0.054 0.000 1.095 393 F HN 0.142 nan 8.300 nan 0.000 0.565 394 E N 0.797 120.988 120.200 -0.015 0.000 2.065 394 E HA -0.242 4.109 4.350 0.002 0.000 0.201 394 E C 2.086 178.619 176.600 -0.110 0.000 1.016 394 E CA 2.176 58.413 56.400 -0.273 0.000 0.818 394 E CB -0.084 29.168 29.700 -0.747 0.000 0.749 394 E HN 0.300 nan 8.360 nan 0.000 0.453 395 S N 0.283 115.932 115.700 -0.085 0.000 2.368 395 S HA -0.204 4.267 4.470 0.002 0.000 0.225 395 S C 1.871 176.486 174.600 0.025 0.000 1.030 395 S CA 1.320 59.499 58.200 -0.035 0.000 0.999 395 S CB -0.323 62.853 63.200 -0.040 0.000 0.844 395 S HN 0.373 nan 8.310 nan 0.000 0.459 396 E N 0.779 121.017 120.200 0.063 0.000 2.077 396 E HA -0.150 4.201 4.350 0.002 0.000 0.193 396 E C 1.900 178.561 176.600 0.102 0.000 0.989 396 E CA 1.091 57.549 56.400 0.097 0.000 0.800 396 E CB -0.163 29.635 29.700 0.163 0.000 0.746 396 E HN 0.496 nan 8.360 nan 0.000 0.452 397 I N 0.680 121.326 120.570 0.126 0.000 2.163 397 I HA -0.290 3.881 4.170 0.002 0.000 0.240 397 I C 2.408 178.601 176.117 0.127 0.000 1.081 397 I CA 0.872 62.252 61.300 0.134 0.000 1.353 397 I CB -0.225 37.891 38.000 0.192 0.000 1.054 397 I HN 0.166 nan 8.210 nan 0.000 0.407 398 L N 0.230 121.524 121.223 0.119 0.000 2.042 398 L HA -0.242 4.099 4.340 0.002 0.000 0.210 398 L C 2.644 179.571 176.870 0.095 0.000 1.076 398 L CA 1.494 56.406 54.840 0.121 0.000 0.749 398 L CB -0.654 41.457 42.059 0.087 0.000 0.893 398 L HN 0.322 nan 8.230 nan 0.000 0.432 399 E N 0.277 120.517 120.200 0.067 0.000 2.077 399 E HA -0.241 4.110 4.350 0.002 0.000 0.193 399 E C 2.235 178.871 176.600 0.061 0.000 0.989 399 E CA 1.176 57.608 56.400 0.053 0.000 0.800 399 E CB 0.041 29.765 29.700 0.040 0.000 0.746 399 E HN 0.471 nan 8.360 nan 0.000 0.452 400 A N 1.178 124.040 122.820 0.069 0.000 1.883 400 A HA -0.183 4.138 4.320 0.002 0.000 0.217 400 A C 2.151 179.774 177.584 0.065 0.000 1.186 400 A CA 1.399 53.474 52.037 0.063 0.000 0.624 400 A CB -0.621 18.418 19.000 0.064 0.000 0.822 400 A HN 0.280 nan 8.150 nan 0.000 0.444 401 I N 0.680 121.302 120.570 0.086 0.000 2.202 401 I HA -0.238 3.933 4.170 0.002 0.000 0.242 401 I C 2.835 179.006 176.117 0.090 0.000 1.091 401 I CA 1.536 62.893 61.300 0.094 0.000 1.368 401 I CB -0.411 37.684 38.000 0.159 0.000 1.058 401 I HN 0.467 nan 8.210 nan 0.000 0.410 402 S N 0.409 116.175 115.700 0.110 0.000 2.400 402 S HA -0.246 4.225 4.470 0.002 0.000 0.232 402 S C 1.793 176.428 174.600 0.059 0.000 1.025 402 S CA 1.120 59.378 58.200 0.095 0.000 0.993 402 S CB -0.488 62.758 63.200 0.076 0.000 0.808 402 S HN 0.552 nan 8.310 nan 0.000 0.478 403 Q N 0.781 120.611 119.800 0.050 0.000 2.356 403 Q HA 0.300 4.641 4.340 0.002 0.000 0.205 403 Q C -0.362 175.660 176.000 0.036 0.000 0.901 403 Q CA 0.059 55.885 55.803 0.039 0.000 0.938 403 Q CB 0.239 28.999 28.738 0.036 0.000 1.081 403 Q HN 0.535 nan 8.270 nan 0.000 0.517 404 N N -0.803 117.918 118.700 0.035 0.000 2.225 404 N HA 0.181 4.922 4.740 0.002 0.000 0.298 404 N C -0.208 175.309 175.510 0.013 0.000 1.076 404 N CA -0.161 52.908 53.050 0.032 0.000 0.792 404 N CB 2.116 40.626 38.487 0.039 0.000 1.498 404 N HN -0.162 nan 8.380 nan 0.000 0.474 405 S N 0.102 115.812 115.700 0.017 0.000 2.368 405 S HA -0.004 4.467 4.470 0.002 0.000 0.225 405 S C 0.955 175.529 174.600 -0.043 0.000 1.030 405 S CA 0.701 58.894 58.200 -0.012 0.000 0.999 405 S CB 0.235 63.450 63.200 0.025 0.000 0.844 405 S HN 0.387 nan 8.310 nan 0.000 0.459 406 V N 1.139 121.039 119.914 -0.022 0.000 2.769 406 V HA 0.656 4.777 4.120 0.002 0.000 0.312 406 V C -0.468 175.594 176.094 -0.053 0.000 1.061 406 V CA -0.616 61.625 62.300 -0.099 0.000 0.931 406 V CB 1.966 33.685 31.823 -0.173 0.000 1.010 406 V HN 0.033 nan 8.190 nan 0.000 0.433 407 V N 4.285 124.151 119.914 -0.080 0.000 3.007 407 V HA 0.578 4.699 4.120 0.002 0.000 0.311 407 V C -0.821 175.238 176.094 -0.057 0.000 1.120 407 V CA -0.493 61.788 62.300 -0.032 0.000 0.980 407 V CB 2.479 34.302 31.823 0.001 0.000 1.033 407 V HN 0.705 nan 8.190 nan 0.000 0.429 408 I N 3.949 124.506 120.570 -0.021 0.000 2.530 408 I HA 0.557 4.728 4.170 0.002 0.000 0.297 408 I C -0.987 175.119 176.117 -0.019 0.000 1.011 408 I CA -0.605 60.678 61.300 -0.028 0.000 1.107 408 I CB 2.062 40.070 38.000 0.013 0.000 1.285 408 I HN 0.351 nan 8.210 nan 0.000 0.436 409 I N 5.628 126.179 120.570 -0.032 0.000 2.439 409 I HA 0.451 4.622 4.170 0.002 0.000 0.285 409 I C -0.391 175.699 176.117 -0.045 0.000 1.021 409 I CA -0.562 60.717 61.300 -0.035 0.000 1.091 409 I CB 1.958 39.946 38.000 -0.021 0.000 1.242 409 I HN 0.526 nan 8.210 nan 0.000 0.439 410 R N 4.155 124.617 120.500 -0.063 0.000 2.599 410 R HA 0.838 5.179 4.340 0.002 0.000 0.295 410 R C -0.743 175.498 176.300 -0.099 0.000 0.963 410 R CA -0.512 55.550 56.100 -0.063 0.000 0.883 410 R CB 2.251 32.525 30.300 -0.042 0.000 1.171 410 R HN 0.874 nan 8.270 nan 0.000 0.450 411 G N 1.318 110.065 108.800 -0.088 0.000 2.442 411 G HA2 0.425 4.386 3.960 0.002 0.000 0.296 411 G HA3 0.425 4.386 3.960 0.002 0.000 0.296 411 G C -1.397 173.461 174.900 -0.070 0.000 1.564 411 G CA -0.399 44.646 45.100 -0.091 0.000 0.828 411 G HN 0.768 nan 8.290 nan 0.000 0.571 412 A N 0.836 123.626 122.820 -0.050 0.000 2.587 412 A HA 0.514 4.835 4.320 0.002 0.000 0.233 412 A C 1.388 178.953 177.584 -0.033 0.000 1.049 412 A CA 1.187 53.201 52.037 -0.038 0.000 0.754 412 A CB -0.209 18.784 19.000 -0.013 0.000 0.977 412 A HN 2.301 nan 8.150 nan 0.000 0.509 413 T N 0.031 114.562 114.554 -0.038 0.000 2.856 413 T HA 0.463 4.814 4.350 0.002 0.000 0.306 413 T C 1.381 176.080 174.700 -0.003 0.000 1.062 413 T CA 0.663 62.751 62.100 -0.020 0.000 1.083 413 T CB 0.900 69.759 68.868 -0.014 0.000 0.984 413 T HN 2.526 nan 8.240 nan 0.000 0.542 414 G N 0.111 108.914 108.800 0.005 0.000 2.225 414 G HA2 -0.359 3.601 3.960 0.002 0.000 0.254 414 G HA3 -0.359 3.601 3.960 0.002 0.000 0.254 414 G C 1.416 176.330 174.900 0.023 0.000 0.988 414 G CA 0.569 45.676 45.100 0.012 0.000 0.625 414 G HN 1.345 nan 8.290 nan 0.000 0.527 415 C N 0.488 119.803 119.300 0.024 0.000 2.457 415 C HA 0.479 4.940 4.460 0.002 0.000 0.278 415 C C 2.552 177.577 174.990 0.059 0.000 1.309 415 C CA 2.475 61.520 59.018 0.046 0.000 1.735 415 C CB -0.983 26.775 27.740 0.030 0.000 1.992 415 C HN 2.339 nan 8.230 nan 0.000 0.493 416 G N 0.047 108.867 108.800 0.033 0.000 2.173 416 G HA2 -0.144 3.817 3.960 0.002 0.000 0.142 416 G HA3 -0.144 3.817 3.960 0.002 0.000 0.142 416 G C 0.777 175.668 174.900 -0.016 0.000 1.019 416 G CA 0.338 45.448 45.100 0.017 0.000 0.699 416 G HN 0.528 nan 8.290 nan 0.000 0.495 417 K N 0.018 120.417 120.400 -0.002 0.000 1.991 417 K HA -0.079 4.242 4.320 0.002 0.000 0.212 417 K C 2.546 179.132 176.600 -0.023 0.000 1.049 417 K CA 2.008 58.289 56.287 -0.010 0.000 0.932 417 K CB -0.433 32.066 32.500 -0.001 0.000 0.717 417 K HN 0.258 nan 8.250 nan 0.000 0.441 418 T N 0.889 115.442 114.554 -0.002 0.000 2.652 418 T HA -0.144 4.207 4.350 0.002 0.000 0.267 418 T C 2.089 176.803 174.700 0.023 0.000 1.039 418 T CA 2.177 64.292 62.100 0.024 0.000 1.153 418 T CB -0.460 68.420 68.868 0.021 0.000 0.863 418 T HN 0.526 nan 8.240 nan 0.000 0.428 419 T N -0.331 114.211 114.554 -0.021 0.000 3.088 419 T HA 0.079 4.430 4.350 0.002 0.000 0.259 419 T C 1.706 176.346 174.700 -0.100 0.000 1.122 419 T CA 0.415 62.496 62.100 -0.032 0.000 1.095 419 T CB 0.063 68.910 68.868 -0.036 0.000 0.930 419 T HN 0.229 nan 8.240 nan 0.000 0.508 420 Q N 0.237 119.907 119.800 -0.216 0.000 2.511 420 Q HA 0.298 4.639 4.340 0.002 0.000 0.236 420 Q C 2.589 178.147 176.000 -0.736 0.000 0.893 420 Q CA 0.408 55.886 55.803 -0.541 0.000 0.947 420 Q CB -0.386 27.934 28.738 -0.696 0.000 1.110 420 Q HN 0.424 nan 8.270 nan 0.000 0.591 421 V N 2.744 122.400 119.914 -0.430 0.000 2.324 421 V HA -0.204 3.917 4.120 0.002 0.000 0.250 421 V C -0.723 175.305 176.094 -0.110 0.000 1.060 421 V CA 2.276 64.443 62.300 -0.221 0.000 1.042 421 V CB -1.636 30.172 31.823 -0.025 0.000 0.650 421 V HN 0.193 nan 8.190 nan 0.000 0.450 422 P HA -0.169 nan 4.420 nan 0.000 0.215 422 P C 1.782 179.057 177.300 -0.042 0.000 1.153 422 P CA 1.393 64.454 63.100 -0.064 0.000 0.853 422 P CB -0.069 31.597 31.700 -0.057 0.000 0.788 423 Q N -1.837 117.922 119.800 -0.069 0.000 2.079 423 Q HA -0.140 4.201 4.340 0.002 0.000 0.200 423 Q C 1.963 178.049 176.000 0.142 0.000 0.974 423 Q CA 1.196 57.000 55.803 0.002 0.000 0.840 423 Q CB -0.579 28.139 28.738 -0.033 0.000 0.898 423 Q HN 0.222 nan 8.270 nan 0.000 0.430 424 F N 0.843 120.828 119.950 0.058 0.000 2.126 424 F HA -0.199 4.329 4.527 0.002 0.000 0.299 424 F C 2.133 177.980 175.800 0.079 0.000 1.096 424 F CA 0.712 58.752 58.000 0.067 0.000 1.255 424 F CB -0.824 38.221 39.000 0.074 0.000 0.997 424 F HN 0.049 nan 8.300 nan 0.000 0.479 425 I N -0.880 119.837 120.570 0.245 0.000 2.202 425 I HA -0.271 3.900 4.170 0.002 0.000 0.242 425 I C 2.440 178.647 176.117 0.150 0.000 1.091 425 I CA 0.743 62.142 61.300 0.165 0.000 1.368 425 I CB -0.566 37.424 38.000 -0.017 0.000 1.058 425 I HN 0.074 nan 8.210 nan 0.000 0.410 426 L N 0.971 122.227 121.223 0.054 0.000 1.989 426 L HA -0.275 4.066 4.340 0.002 0.000 0.211 426 L C 1.994 178.958 176.870 0.157 0.000 1.071 426 L CA 2.097 56.970 54.840 0.054 0.000 0.749 426 L CB -0.782 41.295 42.059 0.030 0.000 0.890 426 L HN 0.202 nan 8.230 nan 0.000 0.431 427 D N -0.878 119.619 120.400 0.162 0.000 2.178 427 D HA -0.188 4.453 4.640 0.002 0.000 0.202 427 D C 1.808 178.198 176.300 0.149 0.000 0.974 427 D CA 1.323 55.414 54.000 0.151 0.000 0.841 427 D CB -0.144 40.749 40.800 0.155 0.000 0.953 427 D HN 0.500 nan 8.370 nan 0.000 0.478 428 D N -0.502 120.005 120.400 0.178 0.000 2.104 428 D HA -0.165 4.476 4.640 0.002 0.000 0.194 428 D C 1.885 178.231 176.300 0.078 0.000 0.994 428 D CA 0.933 55.003 54.000 0.116 0.000 0.830 428 D CB -0.193 40.686 40.800 0.131 0.000 0.959 428 D HN 0.117 nan 8.370 nan 0.000 0.452 429 F N 0.128 120.098 119.950 0.034 0.000 2.113 429 F HA -0.011 4.517 4.527 0.002 0.000 0.297 429 F C 2.354 178.167 175.800 0.023 0.000 1.103 429 F CA 0.701 58.719 58.000 0.029 0.000 1.248 429 F CB -0.180 38.833 39.000 0.021 0.000 0.999 429 F HN 0.009 nan 8.300 nan 0.000 0.475 430 I N -0.378 120.318 120.570 0.210 0.000 2.163 430 I HA -0.317 3.854 4.170 0.002 0.000 0.243 430 I C 2.440 178.602 176.117 0.075 0.000 1.085 430 I CA 1.390 62.764 61.300 0.124 0.000 1.347 430 I CB -0.427 37.635 38.000 0.103 0.000 1.044 430 I HN 0.128 nan 8.210 nan 0.000 0.408 431 Q N 1.217 121.055 119.800 0.063 0.000 2.224 431 Q HA -0.142 4.199 4.340 0.002 0.000 0.203 431 Q C 0.916 176.921 176.000 0.008 0.000 0.970 431 Q CA 1.566 57.389 55.803 0.033 0.000 0.865 431 Q CB -0.174 28.581 28.738 0.029 0.000 0.922 431 Q HN 0.446 nan 8.270 nan 0.000 0.445 432 N N 0.890 119.583 118.700 -0.013 0.000 2.376 432 N HA 0.079 4.820 4.740 0.002 0.000 0.249 432 N C -1.229 174.259 175.510 -0.037 0.000 1.140 432 N CA 0.243 53.267 53.050 -0.043 0.000 0.870 432 N CB 0.674 39.104 38.487 -0.095 0.000 1.124 432 N HN 0.078 nan 8.380 nan 0.000 0.505 433 D N 0.029 120.427 120.400 -0.004 0.000 2.800 433 D HA -0.201 4.440 4.640 0.002 0.000 0.232 433 D C 0.198 176.507 176.300 0.013 0.000 1.137 433 D CA 0.654 54.657 54.000 0.005 0.000 0.718 433 D CB -0.799 39.998 40.800 -0.005 0.000 1.084 433 D HN 0.513 nan 8.370 nan 0.000 0.432 434 R N -0.820 119.707 120.500 0.045 0.000 2.616 434 R HA 0.399 4.740 4.340 0.002 0.000 0.427 434 R C 1.792 178.227 176.300 0.224 0.000 1.030 434 R CA 0.431 56.596 56.100 0.110 0.000 1.133 434 R CB 0.599 30.922 30.300 0.037 0.000 1.444 434 R HN 0.133 nan 8.270 nan 0.000 0.578 435 A N 1.167 124.070 122.820 0.137 0.000 1.948 435 A HA -0.197 4.124 4.320 0.002 0.000 0.220 435 A C 2.203 179.817 177.584 0.050 0.000 1.177 435 A CA 2.093 54.202 52.037 0.120 0.000 0.636 435 A CB -0.326 18.717 19.000 0.072 0.000 0.815 435 A HN 0.372 nan 8.150 nan 0.000 0.449 436 A N -0.677 122.123 122.820 -0.033 0.000 2.172 436 A HA -0.063 4.258 4.320 0.002 0.000 0.216 436 A C 1.579 179.104 177.584 -0.098 0.000 1.154 436 A CA 1.269 53.184 52.037 -0.203 0.000 0.701 436 A CB -0.350 18.482 19.000 -0.280 0.000 0.789 436 A HN 0.659 nan 8.150 nan 0.000 0.465 437 E N -1.654 118.580 120.200 0.058 0.000 2.465 437 E HA 0.154 4.505 4.350 0.002 0.000 0.195 437 E C -0.661 175.925 176.600 -0.024 0.000 1.028 437 E CA -0.340 56.127 56.400 0.112 0.000 0.899 437 E CB 0.227 30.111 29.700 0.305 0.000 1.032 437 E HN 0.407 nan 8.360 nan 0.000 0.468 438 C N 0.922 120.122 119.300 -0.166 0.000 2.381 438 C HA 0.467 4.928 4.460 0.002 0.000 0.328 438 C C -1.277 173.607 174.990 -0.178 0.000 1.190 438 C CA -0.616 58.145 59.018 -0.427 0.000 1.369 438 C CB -0.584 26.727 27.740 -0.716 0.000 2.029 438 C HN 0.236 nan 8.230 nan 0.000 0.448 439 N N 4.708 123.338 118.700 -0.116 0.000 2.454 439 N HA 0.645 5.386 4.740 0.002 0.000 0.291 439 N C -1.395 174.169 175.510 0.089 0.000 1.079 439 N CA -0.310 52.745 53.050 0.008 0.000 0.893 439 N CB 1.474 39.867 38.487 -0.157 0.000 1.512 439 N HN 0.564 nan 8.380 nan 0.000 0.497 440 I N 1.805 122.478 120.570 0.170 0.000 2.382 440 I HA 0.376 4.547 4.170 0.002 0.000 0.286 440 I C -0.599 175.603 176.117 0.142 0.000 1.002 440 I CA -1.095 60.263 61.300 0.096 0.000 1.135 440 I CB 1.678 39.623 38.000 -0.092 0.000 1.288 440 I HN 0.175 nan 8.210 nan 0.000 0.448 441 V N 8.139 128.149 119.914 0.160 0.000 2.481 441 V HA 0.531 4.652 4.120 0.002 0.000 0.286 441 V C -0.406 175.623 176.094 -0.109 0.000 1.042 441 V CA -0.205 62.118 62.300 0.039 0.000 0.928 441 V CB 1.980 33.909 31.823 0.176 0.000 0.986 441 V HN 0.456 nan 8.190 nan 0.000 0.462 442 V N 5.683 125.445 119.914 -0.254 0.000 2.482 442 V HA 0.434 4.555 4.120 0.002 0.000 0.295 442 V C 0.122 176.161 176.094 -0.092 0.000 1.026 442 V CA -0.382 61.779 62.300 -0.233 0.000 0.856 442 V CB 1.941 33.474 31.823 -0.484 0.000 1.001 442 V HN 1.017 nan 8.190 nan 0.000 0.424 443 T N 2.291 116.823 114.554 -0.037 0.000 2.909 443 T HA 0.686 5.037 4.350 0.002 0.000 0.289 443 T C -0.496 174.217 174.700 0.022 0.000 1.005 443 T CA -0.657 61.441 62.100 -0.004 0.000 1.084 443 T CB 1.785 70.639 68.868 -0.023 0.000 0.975 443 T HN 0.516 nan 8.240 nan 0.000 0.509 444 Q N 1.436 121.253 119.800 0.028 0.000 2.433 444 Q HA 0.380 4.721 4.340 0.002 0.000 0.279 444 Q C -2.066 173.922 176.000 -0.020 0.000 1.105 444 Q CA -2.379 53.432 55.803 0.013 0.000 0.815 444 Q CB 2.212 30.968 28.738 0.030 0.000 1.403 444 Q HN 0.492 nan 8.270 nan 0.000 0.435 445 P HA 0.086 nan 4.420 nan 0.000 0.245 445 P C -0.322 176.954 177.300 -0.040 0.000 1.206 445 P CA 0.565 63.635 63.100 -0.049 0.000 0.781 445 P CB 0.868 32.522 31.700 -0.075 0.000 0.994 446 R N -0.743 119.733 120.500 -0.040 0.000 2.698 446 R HA 0.327 4.668 4.340 0.002 0.000 0.275 446 R C 1.334 177.605 176.300 -0.050 0.000 1.001 446 R CA -0.786 55.289 56.100 -0.042 0.000 0.896 446 R CB 1.802 32.075 30.300 -0.045 0.000 1.218 446 R HN -0.244 nan 8.270 nan 0.000 0.462 447 R N 2.247 122.717 120.500 -0.050 0.000 2.119 447 R HA -0.157 4.184 4.340 0.002 0.000 0.246 447 R C 1.480 177.719 176.300 -0.102 0.000 1.146 447 R CA 1.845 57.906 56.100 -0.064 0.000 0.962 447 R CB -0.128 30.142 30.300 -0.049 0.000 0.863 447 R HN 0.733 nan 8.270 nan 0.000 0.442 448 I N 0.506 121.020 120.570 -0.094 0.000 2.394 448 I HA -0.196 3.975 4.170 0.002 0.000 0.251 448 I C 1.576 177.608 176.117 -0.142 0.000 1.136 448 I CA 1.232 62.460 61.300 -0.121 0.000 1.425 448 I CB 0.011 37.957 38.000 -0.089 0.000 1.079 448 I HN 0.275 nan 8.210 nan 0.000 0.425 449 S N 0.897 116.530 115.700 -0.112 0.000 2.368 449 S HA -0.093 4.378 4.470 0.002 0.000 0.224 449 S C 2.200 176.709 174.600 -0.152 0.000 1.029 449 S CA 1.098 59.228 58.200 -0.117 0.000 0.988 449 S CB -0.299 62.856 63.200 -0.075 0.000 0.838 449 S HN 0.622 nan 8.310 nan 0.000 0.462 450 A N 1.298 124.053 122.820 -0.109 0.000 1.915 450 A HA -0.157 4.164 4.320 0.002 0.000 0.220 450 A C 2.327 179.764 177.584 -0.244 0.000 1.198 450 A CA 2.169 54.156 52.037 -0.084 0.000 0.647 450 A CB -1.073 17.915 19.000 -0.020 0.000 0.825 450 A HN 0.369 nan 8.150 nan 0.000 0.456 451 V N -1.004 118.690 119.914 -0.367 0.000 2.302 451 V HA -0.148 3.973 4.120 0.002 0.000 0.243 451 V C 2.751 178.590 176.094 -0.425 0.000 1.036 451 V CA 2.135 64.056 62.300 -0.632 0.000 1.020 451 V CB -0.824 30.564 31.823 -0.725 0.000 0.657 451 V HN 0.665 nan 8.190 nan 0.000 0.453 452 S N -0.108 115.404 115.700 -0.312 0.000 2.370 452 S HA -0.174 4.297 4.470 0.002 0.000 0.226 452 S C 1.977 176.410 174.600 -0.277 0.000 1.033 452 S CA 1.956 60.009 58.200 -0.245 0.000 1.011 452 S CB -0.220 62.868 63.200 -0.187 0.000 0.852 452 S HN 0.315 nan 8.310 nan 0.000 0.457 453 V N 2.075 121.774 119.914 -0.357 0.000 2.358 453 V HA -0.086 4.034 4.120 0.002 0.000 0.246 453 V C 2.882 178.539 176.094 -0.729 0.000 1.047 453 V CA 1.645 63.645 62.300 -0.499 0.000 1.035 453 V CB -1.410 30.077 31.823 -0.559 0.000 0.658 453 V HN 0.610 nan 8.190 nan 0.000 0.452 454 A N -0.315 122.028 122.820 -0.795 0.000 1.883 454 A HA -0.280 4.041 4.320 0.002 0.000 0.217 454 A C 2.191 179.652 177.584 -0.206 0.000 1.186 454 A CA 2.095 53.802 52.037 -0.550 0.000 0.624 454 A CB -0.525 18.423 19.000 -0.086 0.000 0.822 454 A HN 0.609 nan 8.150 nan 0.000 0.444 455 E N -1.260 118.844 120.200 -0.159 0.000 2.150 455 E HA -0.194 4.157 4.350 0.002 0.000 0.193 455 E C 2.267 178.847 176.600 -0.033 0.000 0.985 455 E CA 1.124 57.490 56.400 -0.057 0.000 0.814 455 E CB -0.049 29.609 29.700 -0.070 0.000 0.752 455 E HN 0.506 nan 8.360 nan 0.000 0.466 456 R N 0.649 121.091 120.500 -0.096 0.000 2.062 456 R HA -0.083 4.258 4.340 0.002 0.000 0.229 456 R C 2.012 178.344 176.300 0.053 0.000 1.128 456 R CA 1.160 57.244 56.100 -0.027 0.000 0.960 456 R CB -0.637 29.608 30.300 -0.092 0.000 0.855 456 R HN -0.012 nan 8.270 nan 0.000 0.432 457 V N 1.286 121.180 119.914 -0.034 0.000 2.407 457 V HA -0.175 3.946 4.120 0.002 0.000 0.248 457 V C 2.416 178.549 176.094 0.065 0.000 1.055 457 V CA 1.832 64.149 62.300 0.029 0.000 1.049 457 V CB -1.086 30.773 31.823 0.060 0.000 0.662 457 V HN 0.528 nan 8.190 nan 0.000 0.455 458 A N -0.133 122.725 122.820 0.064 0.000 1.908 458 A HA -0.280 4.041 4.320 0.002 0.000 0.218 458 A C 2.131 179.767 177.584 0.087 0.000 1.181 458 A CA 2.217 54.296 52.037 0.070 0.000 0.627 458 A CB -0.774 18.267 19.000 0.069 0.000 0.818 458 A HN 0.553 nan 8.150 nan 0.000 0.445 459 F N 1.075 121.013 119.950 -0.019 0.000 2.134 459 F HA -0.133 4.395 4.527 0.002 0.000 0.299 459 F C 1.998 177.792 175.800 -0.009 0.000 1.097 459 F CA 2.027 60.017 58.000 -0.016 0.000 1.264 459 F CB -0.179 38.806 39.000 -0.026 0.000 1.001 459 F HN 0.346 nan 8.300 nan 0.000 0.479 460 E N -0.057 120.164 120.200 0.034 0.000 2.516 460 E HA -0.097 4.254 4.350 0.002 0.000 0.199 460 E C 1.327 177.873 176.600 -0.091 0.000 1.069 460 E CA 0.285 56.651 56.400 -0.056 0.000 0.876 460 E CB -0.075 29.657 29.700 0.054 0.000 0.843 460 E HN 0.526 nan 8.360 nan 0.000 0.530 461 R N -0.680 119.767 120.500 -0.089 0.000 2.535 461 R HA 0.136 4.477 4.340 0.002 0.000 0.323 461 R C 0.652 176.898 176.300 -0.090 0.000 0.979 461 R CA 0.333 56.398 56.100 -0.059 0.000 1.120 461 R CB 1.214 31.511 30.300 -0.004 0.000 1.306 461 R HN 0.119 nan 8.270 nan 0.000 0.540 462 G N 2.119 110.815 108.800 -0.174 0.000 2.246 462 G HA2 -0.290 3.671 3.960 0.002 0.000 0.273 462 G HA3 -0.290 3.671 3.960 0.002 0.000 0.273 462 G C -0.377 174.475 174.900 -0.080 0.000 1.055 462 G CA 0.428 45.425 45.100 -0.171 0.000 0.851 462 G HN 0.391 nan 8.290 nan 0.000 0.500 463 E N -0.662 119.513 120.200 -0.043 0.000 2.408 463 E HA 0.483 4.834 4.350 0.002 0.000 0.275 463 E C -0.454 176.164 176.600 0.030 0.000 0.935 463 E CA -1.098 55.301 56.400 -0.002 0.000 0.775 463 E CB 1.451 31.154 29.700 0.006 0.000 1.277 463 E HN 0.182 nan 8.360 nan 0.000 0.455 464 E N 1.338 121.556 120.200 0.030 0.000 2.318 464 E HA 0.273 4.624 4.350 0.002 0.000 0.265 464 E C -2.270 174.349 176.600 0.032 0.000 1.069 464 E CA -1.934 54.490 56.400 0.040 0.000 0.893 464 E CB 0.234 29.951 29.700 0.028 0.000 1.076 464 E HN 0.207 nan 8.360 nan 0.000 0.414 465 P HA 0.120 nan 4.420 nan 0.000 0.268 465 P C 0.459 177.745 177.300 -0.024 0.000 1.205 465 P CA 0.399 63.514 63.100 0.025 0.000 0.771 465 P CB 0.442 32.185 31.700 0.071 0.000 0.858 466 G N 0.924 109.694 108.800 -0.051 0.000 2.227 466 G HA2 -0.169 3.792 3.960 0.002 0.000 0.168 466 G HA3 -0.169 3.792 3.960 0.002 0.000 0.168 466 G C 0.490 175.364 174.900 -0.045 0.000 1.006 466 G CA 0.244 45.300 45.100 -0.073 0.000 0.684 466 G HN 0.607 nan 8.290 nan 0.000 0.489 467 K N 0.086 120.473 120.400 -0.022 0.000 3.334 467 K HA 0.348 4.669 4.320 0.002 0.000 0.249 467 K C 2.669 179.277 176.600 0.013 0.000 1.231 467 K CA 0.690 56.976 56.287 -0.003 0.000 1.266 467 K CB -0.153 32.350 32.500 0.005 0.000 2.012 467 K HN 0.332 nan 8.250 nan 0.000 0.440 468 S N -0.225 115.490 115.700 0.025 0.000 2.489 468 S HA 0.090 4.561 4.470 0.002 0.000 0.228 468 S C 0.551 175.171 174.600 0.033 0.000 0.995 468 S CA -0.301 57.923 58.200 0.041 0.000 0.934 468 S CB -0.275 62.953 63.200 0.047 0.000 0.771 468 S HN 0.317 nan 8.310 nan 0.000 0.522 469 C N 0.361 119.677 119.300 0.026 0.000 2.626 469 C HA 0.913 5.374 4.460 0.002 0.000 0.310 469 C C 0.711 175.696 174.990 -0.007 0.000 1.191 469 C CA -0.435 58.612 59.018 0.048 0.000 1.517 469 C CB 1.144 28.964 27.740 0.133 0.000 2.102 469 C HN 0.661 nan 8.230 nan 0.000 0.479 470 G N 0.471 109.249 108.800 -0.038 0.000 2.827 470 G HA2 0.845 4.806 3.960 0.002 0.000 0.296 470 G HA3 0.845 4.806 3.960 0.002 0.000 0.296 470 G C -1.756 173.172 174.900 0.048 0.000 1.362 470 G CA -0.459 44.578 45.100 -0.105 0.000 0.809 470 G HN 0.896 nan 8.290 nan 0.000 0.522 471 Y N -2.279 117.969 120.300 -0.088 0.000 2.644 471 Y HA 0.852 5.403 4.550 0.002 0.000 0.338 471 Y C -0.539 175.304 175.900 -0.096 0.000 1.119 471 Y CA -1.560 56.505 58.100 -0.059 0.000 1.060 471 Y CB 1.894 40.338 38.460 -0.027 0.000 1.294 471 Y HN 0.765 nan 8.280 nan 0.000 0.472 472 S N 1.566 117.352 115.700 0.143 0.000 2.689 472 S HA 0.691 5.162 4.470 0.002 0.000 0.274 472 S C -1.604 173.054 174.600 0.095 0.000 1.176 472 S CA -0.288 57.944 58.200 0.053 0.000 1.014 472 S CB 0.446 63.625 63.200 -0.035 0.000 1.071 472 S HN 1.511 nan 8.310 nan 0.000 0.478 473 V N 0.862 120.835 119.914 0.098 0.000 3.102 473 V HA 0.968 5.089 4.120 0.002 0.000 0.312 473 V C 0.335 176.366 176.094 -0.104 0.000 1.135 473 V CA -1.064 61.238 62.300 0.004 0.000 1.022 473 V CB 1.020 32.853 31.823 0.018 0.000 1.056 473 V HN 1.103 nan 8.190 nan 0.000 0.436 474 R N 1.119 121.459 120.500 -0.266 0.000 2.488 474 R HA 0.425 4.766 4.340 0.002 0.000 0.317 474 R C 0.193 176.077 176.300 -0.692 0.000 0.941 474 R CA 0.905 56.602 56.100 -0.672 0.000 1.076 474 R CB -1.837 27.882 30.300 -0.968 0.000 0.917 474 R HN 1.727 nan 8.270 nan 0.000 0.407 475 F N -1.993 117.977 119.950 0.033 0.000 2.190 475 F HA -0.154 4.374 4.527 0.001 0.000 0.520 475 F C 0.361 176.183 175.800 0.037 0.000 0.517 475 F CA 0.847 58.865 58.000 0.029 0.000 1.719 475 F CB -1.611 37.403 39.000 0.023 0.000 2.464 475 F HN 0.704 nan 8.300 nan 0.000 0.251 476 E N 0.115 120.416 120.200 0.168 0.000 2.321 476 E HA 0.641 4.992 4.350 0.002 0.000 0.278 476 E C -0.875 175.795 176.600 0.117 0.000 0.902 476 E CA -0.112 56.379 56.400 0.152 0.000 0.758 476 E CB 2.179 32.002 29.700 0.203 0.000 1.213 476 E HN 0.171 nan 8.360 nan 0.000 0.426 477 S N 2.938 118.627 115.700 -0.017 0.000 2.533 477 S HA 0.581 5.052 4.470 0.002 0.000 0.271 477 S C -0.929 173.418 174.600 -0.422 0.000 1.143 477 S CA -0.823 57.238 58.200 -0.232 0.000 0.891 477 S CB 0.782 63.896 63.200 -0.143 0.000 1.105 477 S HN 0.424 nan 8.310 nan 0.000 0.468 478 I N 3.191 123.260 120.570 -0.834 0.000 2.388 478 I HA 0.303 4.474 4.170 0.002 0.000 0.281 478 I C -0.458 175.397 176.117 -0.436 0.000 1.046 478 I CA -0.633 60.336 61.300 -0.551 0.000 1.187 478 I CB 0.931 38.608 38.000 -0.537 0.000 1.351 478 I HN 0.502 nan 8.210 nan 0.000 0.472 479 L N 7.867 128.918 121.223 -0.287 0.000 2.426 479 L HA 0.354 4.695 4.340 0.002 0.000 0.271 479 L C -1.858 174.876 176.870 -0.226 0.000 1.169 479 L CA -1.466 53.214 54.840 -0.266 0.000 0.836 479 L CB 0.312 42.282 42.059 -0.149 0.000 1.112 479 L HN 0.307 nan 8.230 nan 0.000 0.465 480 P HA 0.193 nan 4.420 nan 0.000 0.282 480 P C -1.075 176.220 177.300 -0.010 0.000 1.287 480 P CA -0.890 62.115 63.100 -0.158 0.000 0.792 480 P CB 0.559 32.125 31.700 -0.224 0.000 1.163 481 R N 0.798 121.318 120.500 0.033 0.000 2.784 481 R HA 0.109 4.450 4.340 0.002 0.000 0.266 481 R C -1.685 174.697 176.300 0.137 0.000 1.044 481 R CA -0.877 55.254 56.100 0.050 0.000 1.151 481 R CB -0.954 29.364 30.300 0.030 0.000 1.037 481 R HN 0.277 nan 8.270 nan 0.000 0.478 482 P HA -0.062 nan 4.420 nan 0.000 0.226 482 P C -0.474 176.657 177.300 -0.282 0.000 1.153 482 P CA 1.246 64.220 63.100 -0.210 0.000 0.777 482 P CB 0.150 31.576 31.700 -0.456 0.000 0.794 483 H N -0.649 118.436 119.070 0.025 0.000 2.690 483 H HA 0.500 5.057 4.556 0.002 0.000 0.368 483 H C 0.437 175.791 175.328 0.045 0.000 1.150 483 H CA -0.833 55.218 56.048 0.007 0.000 1.174 483 H CB 1.751 31.509 29.762 -0.007 0.000 1.684 483 H HN -0.037 nan 8.280 nan 0.000 0.538 484 A N 1.881 124.803 122.820 0.171 0.000 2.466 484 A HA -0.100 4.221 4.320 0.002 0.000 0.295 484 A C 0.084 177.733 177.584 0.109 0.000 1.465 484 A CA 0.993 53.087 52.037 0.095 0.000 0.744 484 A CB -2.110 16.946 19.000 0.094 0.000 1.098 484 A HN 0.900 nan 8.150 nan 0.000 0.402 485 S N -1.360 114.430 115.700 0.150 0.000 2.638 485 S HA 0.928 5.399 4.470 0.002 0.000 0.274 485 S C -0.288 174.410 174.600 0.162 0.000 1.157 485 S CA -0.436 57.864 58.200 0.166 0.000 0.826 485 S CB 1.908 65.254 63.200 0.243 0.000 1.139 485 S HN 0.917 nan 8.310 nan 0.000 0.474 489 C N -1.061 118.304 119.300 0.110 0.000 3.314 489 C HA 0.911 5.372 4.460 0.002 0.000 0.344 489 C C -0.280 174.729 174.990 0.031 0.000 1.461 489 C CA -0.526 58.526 59.018 0.058 0.000 1.249 489 C CB 1.280 29.029 27.740 0.015 0.000 1.632 489 C HN 1.099 nan 8.230 nan 0.000 0.452 490 T N -0.469 114.088 114.554 0.004 0.000 2.899 490 T HA 0.453 4.804 4.350 0.002 0.000 0.284 490 T C 1.092 175.781 174.700 -0.019 0.000 1.004 490 T CA -0.259 61.832 62.100 -0.014 0.000 1.043 490 T CB 1.119 69.968 68.868 -0.032 0.000 1.013 490 T HN 0.914 nan 8.240 nan 0.000 0.518 491 V N 2.100 122.000 119.914 -0.024 0.000 2.392 491 V HA -0.099 4.022 4.120 0.002 0.000 0.249 491 V C 2.798 178.870 176.094 -0.037 0.000 1.059 491 V CA 2.497 64.778 62.300 -0.031 0.000 1.051 491 V CB -1.485 30.323 31.823 -0.026 0.000 0.658 491 V HN 1.145 nan 8.190 nan 0.000 0.455 492 G N -0.353 108.429 108.800 -0.030 0.000 2.421 492 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 492 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 492 G C 1.688 176.566 174.900 -0.037 0.000 1.171 492 G CA 1.172 46.254 45.100 -0.031 0.000 0.775 492 G HN 0.377 nan 8.290 nan 0.000 0.543 493 V N 0.584 120.474 119.914 -0.039 0.000 2.380 493 V HA -0.170 3.951 4.120 0.002 0.000 0.251 493 V C 2.707 178.796 176.094 -0.009 0.000 1.063 493 V CA 1.759 64.042 62.300 -0.028 0.000 1.055 493 V CB -0.412 31.396 31.823 -0.024 0.000 0.657 493 V HN 0.340 nan 8.190 nan 0.000 0.455 494 L N -0.716 120.499 121.223 -0.013 0.000 2.072 494 L HA -0.036 4.305 4.340 0.002 0.000 0.205 494 L C 2.165 179.017 176.870 -0.030 0.000 1.079 494 L CA 1.658 56.496 54.840 -0.004 0.000 0.752 494 L CB -0.526 41.527 42.059 -0.009 0.000 0.906 494 L HN 0.184 nan 8.230 nan 0.000 0.436 495 L N -0.774 120.404 121.223 -0.074 0.000 2.043 495 L HA -0.268 4.073 4.340 0.002 0.000 0.212 495 L C 2.742 179.577 176.870 -0.059 0.000 1.075 495 L CA 1.522 56.284 54.840 -0.130 0.000 0.752 495 L CB -0.497 41.448 42.059 -0.190 0.000 0.891 495 L HN 0.244 nan 8.230 nan 0.000 0.432 496 R N -0.202 120.285 120.500 -0.021 0.000 2.096 496 R HA -0.183 4.158 4.340 0.002 0.000 0.235 496 R C 2.343 178.657 176.300 0.023 0.000 1.127 496 R CA 1.293 57.398 56.100 0.008 0.000 0.968 496 R CB -0.180 30.125 30.300 0.008 0.000 0.861 496 R HN 0.256 nan 8.270 nan 0.000 0.440 497 K N 0.845 121.261 120.400 0.026 0.000 2.057 497 K HA -0.085 4.236 4.320 0.002 0.000 0.206 497 K C 1.881 178.514 176.600 0.056 0.000 1.050 497 K CA 1.071 57.390 56.287 0.053 0.000 0.935 497 K CB -0.023 32.523 32.500 0.076 0.000 0.715 497 K HN 0.093 nan 8.250 nan 0.000 0.439 498 L N 1.017 122.261 121.223 0.035 0.000 2.261 498 L HA -0.189 4.152 4.340 0.002 0.000 0.216 498 L C 2.030 178.929 176.870 0.047 0.000 1.114 498 L CA 1.153 56.016 54.840 0.039 0.000 0.777 498 L CB -0.279 41.779 42.059 -0.002 0.000 0.910 498 L HN 0.279 nan 8.230 nan 0.000 0.440 499 E N 0.035 120.261 120.200 0.042 0.000 2.058 499 E HA -0.232 4.119 4.350 0.002 0.000 0.194 499 E C 2.237 178.874 176.600 0.063 0.000 0.997 499 E CA 1.379 57.813 56.400 0.056 0.000 0.801 499 E CB -0.152 29.581 29.700 0.055 0.000 0.746 499 E HN 0.544 nan 8.360 nan 0.000 0.450 500 A N 0.371 123.230 122.820 0.064 0.000 2.081 500 A HA 0.361 4.682 4.320 0.002 0.000 0.214 500 A C 1.009 178.638 177.584 0.075 0.000 1.158 500 A CA 0.954 53.033 52.037 0.070 0.000 0.724 500 A CB 0.208 19.253 19.000 0.075 0.000 0.826 500 A HN 0.316 nan 8.150 nan 0.000 0.463 501 G N -1.044 107.805 108.800 0.082 0.000 2.459 501 G HA2 0.199 4.160 3.960 0.002 0.000 0.685 501 G HA3 0.199 4.160 3.960 0.002 0.000 0.685 501 G C -0.299 174.663 174.900 0.102 0.000 1.303 501 G CA -0.352 44.802 45.100 0.089 0.000 0.907 501 G HN 1.200 nan 8.290 nan 0.000 0.632 502 I N -1.955 118.687 120.570 0.120 0.000 3.083 502 I HA 0.517 4.688 4.170 0.002 0.000 0.336 502 I C 0.510 176.660 176.117 0.055 0.000 1.497 502 I CA -0.802 60.579 61.300 0.135 0.000 0.936 502 I CB 0.764 38.880 38.000 0.193 0.000 1.671 502 I HN 0.574 nan 8.210 nan 0.000 0.535 503 R N 2.054 122.510 120.500 -0.073 0.000 2.538 503 R HA 0.328 4.669 4.340 0.002 0.000 0.282 503 R C 1.265 177.396 176.300 -0.281 0.000 1.009 503 R CA 1.692 57.586 56.100 -0.342 0.000 1.063 503 R CB 0.255 30.312 30.300 -0.406 0.000 0.945 503 R HN 0.779 nan 8.270 nan 0.000 0.414 504 G N 3.867 112.347 108.800 -0.533 0.000 2.175 504 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 504 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 504 G C 0.101 174.836 174.900 -0.275 0.000 0.982 504 G CA 0.077 44.976 45.100 -0.335 0.000 0.641 504 G HN 0.568 nan 8.290 nan 0.000 0.527 505 I N 2.289 122.747 120.570 -0.187 0.000 2.315 505 I HA 0.319 4.490 4.170 0.002 0.000 0.291 505 I C 1.703 177.965 176.117 0.241 0.000 1.006 505 I CA 0.174 61.476 61.300 0.003 0.000 1.265 505 I CB 1.641 39.700 38.000 0.098 0.000 1.387 505 I HN 0.217 nan 8.210 nan 0.000 0.475 506 S N 4.207 120.031 115.700 0.206 0.000 2.439 506 S HA 0.069 4.540 4.470 0.002 0.000 0.224 506 S C 0.410 175.160 174.600 0.250 0.000 1.029 506 S CA 0.440 58.832 58.200 0.320 0.000 0.946 506 S CB -0.012 63.343 63.200 0.258 0.000 0.797 506 S HN 0.649 nan 8.310 nan 0.000 0.504 507 H N -0.281 118.823 119.070 0.058 0.000 2.679 507 H HA 0.717 5.274 4.556 0.002 0.000 0.360 507 H C -1.442 173.900 175.328 0.024 0.000 1.105 507 H CA -0.744 55.318 56.048 0.024 0.000 1.196 507 H CB 1.912 31.664 29.762 -0.017 0.000 1.636 507 H HN 0.041 nan 8.280 nan 0.000 0.531 508 V N 4.813 124.780 119.914 0.089 0.000 2.378 508 V HA 0.327 4.448 4.120 0.002 0.000 0.288 508 V C -0.137 175.951 176.094 -0.011 0.000 1.016 508 V CA -0.475 61.847 62.300 0.036 0.000 0.840 508 V CB 1.107 32.934 31.823 0.007 0.000 0.994 508 V HN 0.652 nan 8.190 nan 0.000 0.431 509 I N 5.548 126.103 120.570 -0.025 0.000 2.355 509 I HA 0.390 4.561 4.170 0.002 0.000 0.288 509 I C -0.504 175.574 176.117 -0.065 0.000 0.999 509 I CA -0.679 60.590 61.300 -0.050 0.000 1.163 509 I CB 1.967 39.934 38.000 -0.056 0.000 1.316 509 I HN 0.276 nan 8.210 nan 0.000 0.454 510 V N 5.424 125.286 119.914 -0.087 0.000 2.333 510 V HA 0.235 4.356 4.120 0.002 0.000 0.274 510 V C -0.070 175.971 176.094 -0.089 0.000 1.028 510 V CA -0.465 61.781 62.300 -0.089 0.000 0.851 510 V CB 1.343 33.097 31.823 -0.114 0.000 1.000 510 V HN 0.592 nan 8.190 nan 0.000 0.456 511 D N 3.632 123.999 120.400 -0.056 0.000 2.229 511 D HA 0.284 4.925 4.640 0.002 0.000 0.249 511 D C 0.416 176.681 176.300 -0.058 0.000 1.027 511 D CA -0.099 53.881 54.000 -0.034 0.000 0.923 511 D CB 1.021 41.828 40.800 0.012 0.000 1.174 511 D HN 0.627 nan 8.370 nan 0.000 0.443 512 E N 1.823 122.007 120.200 -0.027 0.000 2.297 512 E HA -0.207 4.144 4.350 0.002 0.000 0.228 512 E C 1.302 177.750 176.600 -0.254 0.000 1.213 512 E CA 0.453 56.791 56.400 -0.102 0.000 0.712 512 E CB -2.180 27.424 29.700 -0.160 0.000 1.202 512 E HN 0.679 nan 8.360 nan 0.000 0.376 513 I N -1.759 118.726 120.570 -0.141 0.000 2.567 513 I HA -0.258 3.913 4.170 0.002 0.000 0.257 513 I C 2.458 178.524 176.117 -0.086 0.000 1.184 513 I CA 1.650 62.819 61.300 -0.219 0.000 1.451 513 I CB -0.760 36.917 38.000 -0.538 0.000 1.089 513 I HN 0.247 nan 8.210 nan 0.000 0.441 514 H N 1.777 120.841 119.070 -0.010 0.000 2.489 514 H HA 0.033 4.590 4.556 0.002 0.000 0.293 514 H C 0.148 175.522 175.328 0.077 0.000 1.066 514 H CA 0.568 56.670 56.048 0.090 0.000 1.305 514 H CB -1.047 28.753 29.762 0.064 0.000 1.386 514 H HN 0.554 nan 8.280 nan 0.000 0.551 515 E N 2.439 122.419 120.200 -0.366 0.000 1.944 515 E HA 0.079 4.430 4.350 0.002 0.000 0.272 515 E C 0.092 176.659 176.600 -0.056 0.000 1.195 515 E CA -0.359 55.926 56.400 -0.191 0.000 0.926 515 E CB 0.836 30.381 29.700 -0.259 0.000 1.051 515 E HN 0.298 nan 8.360 nan 0.000 0.404 516 R N 2.926 123.437 120.500 0.018 0.000 2.566 516 R HA -0.083 4.258 4.340 0.002 0.000 0.273 516 R C -0.676 175.634 176.300 0.016 0.000 0.981 516 R CA 0.887 57.011 56.100 0.040 0.000 1.091 516 R CB 0.314 30.639 30.300 0.041 0.000 0.924 516 R HN 0.477 nan 8.270 nan 0.000 0.411 517 D N 3.072 123.488 120.400 0.027 0.000 2.812 517 D HA 0.103 4.744 4.640 0.002 0.000 0.210 517 D C 0.536 176.860 176.300 0.039 0.000 1.260 517 D CA -0.613 53.401 54.000 0.022 0.000 0.817 517 D CB 0.971 41.776 40.800 0.007 0.000 1.694 517 D HN 0.458 nan 8.370 nan 0.000 0.530 518 I N 2.244 122.838 120.570 0.040 0.000 2.142 518 I HA -0.186 3.985 4.170 0.002 0.000 0.240 518 I C 1.741 177.920 176.117 0.104 0.000 1.078 518 I CA 0.686 62.017 61.300 0.052 0.000 1.343 518 I CB -0.236 37.785 38.000 0.035 0.000 1.046 518 I HN 0.476 nan 8.210 nan 0.000 0.405 519 N N 0.403 119.172 118.700 0.115 0.000 2.104 519 N HA -0.155 4.586 4.740 0.002 0.000 0.190 519 N C 1.814 177.398 175.510 0.123 0.000 1.024 519 N CA 1.769 54.923 53.050 0.174 0.000 0.853 519 N CB -0.649 37.910 38.487 0.120 0.000 1.008 519 N HN 0.285 nan 8.380 nan 0.000 0.424 520 T N 1.050 115.644 114.554 0.066 0.000 2.720 520 T HA -0.124 4.227 4.350 0.002 0.000 0.268 520 T C 1.148 175.891 174.700 0.070 0.000 1.037 520 T CA 1.273 63.396 62.100 0.039 0.000 1.144 520 T CB -0.296 68.579 68.868 0.011 0.000 0.864 520 T HN 0.224 nan 8.240 nan 0.000 0.444 521 D N 0.395 120.852 120.400 0.095 0.000 2.144 521 D HA -0.041 4.600 4.640 0.002 0.000 0.200 521 D C 1.753 178.141 176.300 0.147 0.000 0.978 521 D CA 0.532 54.587 54.000 0.090 0.000 0.833 521 D CB -0.387 40.444 40.800 0.052 0.000 0.961 521 D HN 0.256 nan 8.370 nan 0.000 0.470 522 F N 1.931 121.881 119.950 0.001 0.000 2.095 522 F HA -0.192 4.336 4.527 0.001 0.000 0.298 522 F C 2.068 177.892 175.800 0.039 0.000 1.104 522 F CA 0.755 58.764 58.000 0.015 0.000 1.232 522 F CB -0.943 38.068 39.000 0.017 0.000 0.987 522 F HN -0.061 nan 8.300 nan 0.000 0.475 523 L N 0.641 121.858 121.223 -0.009 0.000 2.013 523 L HA -0.223 4.118 4.340 0.002 0.000 0.212 523 L C 2.301 179.197 176.870 0.043 0.000 1.073 523 L CA 1.919 56.691 54.840 -0.113 0.000 0.753 523 L CB -1.112 40.900 42.059 -0.078 0.000 0.890 523 L HN 0.258 nan 8.230 nan 0.000 0.432 524 L N -1.742 119.553 121.223 0.121 0.000 2.079 524 L HA -0.223 4.118 4.340 0.002 0.000 0.210 524 L C 2.418 179.473 176.870 0.309 0.000 1.081 524 L CA 1.109 56.110 54.840 0.269 0.000 0.752 524 L CB -0.743 41.463 42.059 0.244 0.000 0.896 524 L HN 0.175 nan 8.230 nan 0.000 0.433 525 V N -0.633 119.405 119.914 0.207 0.000 2.261 525 V HA -0.252 3.869 4.120 0.002 0.000 0.246 525 V C 2.464 178.705 176.094 0.245 0.000 1.047 525 V CA 1.658 64.124 62.300 0.277 0.000 1.015 525 V CB -0.351 31.632 31.823 0.267 0.000 0.642 525 V HN 0.181 nan 8.190 nan 0.000 0.446 526 V N -0.084 119.946 119.914 0.193 0.000 2.324 526 V HA -0.298 3.823 4.120 0.002 0.000 0.250 526 V C 2.339 178.508 176.094 0.126 0.000 1.060 526 V CA 2.123 64.497 62.300 0.123 0.000 1.042 526 V CB -0.645 31.171 31.823 -0.011 0.000 0.650 526 V HN 0.451 nan 8.190 nan 0.000 0.450 527 L N -0.621 120.691 121.223 0.148 0.000 2.083 527 L HA -0.167 4.174 4.340 0.002 0.000 0.209 527 L C 2.768 179.784 176.870 0.242 0.000 1.083 527 L CA 1.530 56.463 54.840 0.156 0.000 0.752 527 L CB -0.621 41.517 42.059 0.133 0.000 0.899 527 L HN 0.265 nan 8.230 nan 0.000 0.433 528 R N 0.331 121.046 120.500 0.359 0.000 2.096 528 R HA -0.178 4.163 4.340 0.002 0.000 0.235 528 R C 1.704 178.101 176.300 0.162 0.000 1.127 528 R CA 1.778 58.054 56.100 0.293 0.000 0.968 528 R CB -0.160 30.159 30.300 0.032 0.000 0.861 528 R HN 0.351 nan 8.270 nan 0.000 0.440 529 D N -0.109 120.369 120.400 0.132 0.000 2.117 529 D HA -0.125 4.516 4.640 0.002 0.000 0.197 529 D C 1.951 178.291 176.300 0.067 0.000 0.987 529 D CA 1.016 55.070 54.000 0.090 0.000 0.829 529 D CB -0.151 40.702 40.800 0.089 0.000 0.961 529 D HN 0.057 nan 8.370 nan 0.000 0.460 530 V N 0.593 120.560 119.914 0.089 0.000 2.295 530 V HA -0.208 3.913 4.120 0.002 0.000 0.246 530 V C 2.651 178.768 176.094 0.037 0.000 1.049 530 V CA 1.068 63.423 62.300 0.092 0.000 1.024 530 V CB -0.551 31.307 31.823 0.059 0.000 0.648 530 V HN 0.068 nan 8.190 nan 0.000 0.447 531 V N -0.519 119.422 119.914 0.045 0.000 2.392 531 V HA -0.334 3.787 4.120 0.002 0.000 0.249 531 V C 2.458 178.578 176.094 0.043 0.000 1.059 531 V CA 2.039 64.362 62.300 0.039 0.000 1.051 531 V CB -0.691 31.209 31.823 0.129 0.000 0.658 531 V HN 0.591 nan 8.190 nan 0.000 0.455 532 Q N -0.357 119.480 119.800 0.062 0.000 2.020 532 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 532 Q C 2.394 178.330 176.000 -0.107 0.000 0.982 532 Q CA 1.845 57.654 55.803 0.010 0.000 0.838 532 Q CB -0.385 28.372 28.738 0.032 0.000 0.899 532 Q HN 0.663 nan 8.270 nan 0.000 0.423 533 A N -0.395 122.294 122.820 -0.219 0.000 2.067 533 A HA -0.102 4.219 4.320 0.002 0.000 0.219 533 A C 0.067 177.264 177.584 -0.645 0.000 1.158 533 A CA 0.956 52.685 52.037 -0.513 0.000 0.661 533 A CB 0.070 18.592 19.000 -0.797 0.000 0.801 533 A HN 0.390 nan 8.150 nan 0.000 0.452 534 Y N -1.336 118.904 120.300 -0.099 0.000 2.497 534 Y HA 0.287 4.838 4.550 0.001 0.000 0.333 534 Y C -2.076 173.676 175.900 -0.248 0.000 1.046 534 Y CA -2.637 55.348 58.100 -0.192 0.000 1.160 534 Y CB 0.656 38.880 38.460 -0.393 0.000 1.123 534 Y HN 0.131 nan 8.280 nan 0.000 0.638 535 P HA -0.158 nan 4.420 nan 0.000 0.223 535 P C 0.609 177.876 177.300 -0.055 0.000 1.144 535 P CA 1.383 64.465 63.100 -0.030 0.000 0.783 535 P CB 0.537 32.235 31.700 -0.004 0.000 0.771 536 E N -0.461 119.709 120.200 -0.050 0.000 2.268 536 E HA -0.028 4.323 4.350 0.002 0.000 0.195 536 E C 0.989 177.514 176.600 -0.125 0.000 0.995 536 E CA 0.088 56.484 56.400 -0.006 0.000 0.836 536 E CB -0.561 29.243 29.700 0.173 0.000 0.763 536 E HN 0.087 nan 8.360 nan 0.000 0.491 537 V N 1.205 120.855 119.914 -0.440 0.000 2.963 537 V HA 0.083 4.204 4.120 0.002 0.000 0.306 537 V C -0.186 175.752 176.094 -0.260 0.000 1.077 537 V CA -0.234 61.773 62.300 -0.489 0.000 1.124 537 V CB 0.863 32.188 31.823 -0.830 0.000 0.987 537 V HN 0.089 nan 8.190 nan 0.000 0.487 538 R N 5.443 125.787 120.500 -0.259 0.000 2.437 538 R HA 0.583 4.924 4.340 0.002 0.000 0.310 538 R C -0.972 175.225 176.300 -0.173 0.000 0.955 538 R CA -0.732 55.215 56.100 -0.255 0.000 0.851 538 R CB 1.295 31.297 30.300 -0.497 0.000 1.161 538 R HN 0.515 nan 8.270 nan 0.000 0.446 539 I N 3.106 123.585 120.570 -0.152 0.000 2.474 539 I HA 0.447 4.618 4.170 0.002 0.000 0.294 539 I C -0.243 175.784 176.117 -0.150 0.000 1.005 539 I CA -0.992 60.209 61.300 -0.166 0.000 1.113 539 I CB 1.970 39.812 38.000 -0.264 0.000 1.289 539 I HN 0.118 nan 8.210 nan 0.000 0.436 540 V N 6.915 126.757 119.914 -0.119 0.000 2.525 540 V HA 0.510 4.631 4.120 0.002 0.000 0.299 540 V C 0.120 176.138 176.094 -0.128 0.000 1.034 540 V CA -0.473 61.774 62.300 -0.090 0.000 0.863 540 V CB 2.379 34.195 31.823 -0.012 0.000 0.999 540 V HN 0.503 nan 8.190 nan 0.000 0.423 544 A N 2.130 124.754 122.820 -0.326 0.000 2.346 544 A HA 0.581 4.902 4.320 0.002 0.000 0.255 544 A C 0.915 178.369 177.584 -0.218 0.000 1.113 544 A CA 0.409 52.207 52.037 -0.399 0.000 0.798 544 A CB -0.397 18.136 19.000 -0.779 0.000 1.073 544 A HN 1.675 nan 8.150 nan 0.000 0.502 545 T N -0.114 114.349 114.554 -0.152 0.000 3.162 545 T HA 0.453 4.804 4.350 0.002 0.000 0.264 545 T C 0.062 174.728 174.700 -0.057 0.000 0.959 545 T CA 0.333 62.386 62.100 -0.078 0.000 1.118 545 T CB -1.642 67.192 68.868 -0.056 0.000 0.979 545 T HN 0.815 nan 8.240 nan 0.000 0.679 546 I N -1.764 118.791 120.570 -0.024 0.000 3.516 546 I HA 0.706 4.877 4.170 0.002 0.000 0.307 546 I C -0.978 175.167 176.117 0.047 0.000 1.157 546 I CA -1.606 59.703 61.300 0.016 0.000 0.983 546 I CB 1.506 39.534 38.000 0.045 0.000 1.351 546 I HN 0.044 nan 8.210 nan 0.000 0.484 547 D N 1.446 121.877 120.400 0.052 0.000 2.359 547 D HA 0.199 4.840 4.640 0.002 0.000 0.250 547 D C 0.914 177.263 176.300 0.080 0.000 1.264 547 D CA 0.148 54.176 54.000 0.047 0.000 0.911 547 D CB 0.729 41.539 40.800 0.017 0.000 1.056 547 D HN 0.692 nan 8.370 nan 0.000 0.499 548 T N -0.405 114.223 114.554 0.122 0.000 3.107 548 T HA 0.074 4.425 4.350 0.002 0.000 0.249 548 T C 0.934 175.731 174.700 0.160 0.000 1.096 548 T CA -0.465 61.780 62.100 0.242 0.000 1.012 548 T CB -0.197 68.818 68.868 0.245 0.000 0.977 548 T HN 0.217 nan 8.240 nan 0.000 0.527 552 C N 1.907 121.419 119.300 0.354 0.000 2.369 552 C HA -0.261 4.199 4.460 0.002 0.000 0.273 552 C C 2.486 177.584 174.990 0.180 0.000 1.172 552 C CA 2.741 61.900 59.018 0.235 0.000 1.791 552 C CB -0.876 26.959 27.740 0.159 0.000 2.086 552 C HN 0.607 nan 8.230 nan 0.000 0.459 553 E N -2.093 118.183 120.200 0.126 0.000 2.216 553 E HA -0.138 4.213 4.350 0.002 0.000 0.192 553 E C 1.808 178.417 176.600 0.015 0.000 0.988 553 E CA 1.120 57.563 56.400 0.072 0.000 0.834 553 E CB -0.298 29.429 29.700 0.044 0.000 0.772 553 E HN 0.883 nan 8.360 nan 0.000 0.479 554 Y N -0.399 119.811 120.300 -0.149 0.000 2.314 554 Y HA -0.087 4.464 4.550 0.001 0.000 0.293 554 Y C 0.598 176.020 175.900 -0.796 0.000 1.129 554 Y CA 0.975 58.826 58.100 -0.414 0.000 1.201 554 Y CB 0.301 38.486 38.460 -0.457 0.000 0.999 554 Y HN -0.099 nan 8.280 nan 0.000 0.541 555 F N 0.003 119.798 119.950 -0.258 0.000 2.975 555 F HA 0.242 4.770 4.527 0.002 0.000 0.311 555 F C -0.721 174.879 175.800 -0.333 0.000 1.239 555 F CA -1.038 56.654 58.000 -0.514 0.000 1.282 555 F CB -0.869 38.050 39.000 -0.135 0.000 1.071 555 F HN -0.123 nan 8.300 nan 0.000 0.516 556 F N -0.121 119.870 119.950 0.067 0.000 3.039 556 F HA -0.313 4.215 4.527 0.001 0.000 0.287 556 F C 0.478 176.318 175.800 0.067 0.000 0.956 556 F CA -0.277 57.746 58.000 0.037 0.000 0.971 556 F CB -2.605 36.411 39.000 0.027 0.000 0.943 556 F HN 0.417 nan 8.300 nan 0.000 0.766 557 N N -2.100 116.720 118.700 0.199 0.000 2.705 557 N HA -0.238 4.503 4.740 0.002 0.000 0.255 557 N C 0.558 176.157 175.510 0.148 0.000 1.008 557 N CA 1.040 54.179 53.050 0.149 0.000 0.742 557 N CB -1.614 36.945 38.487 0.119 0.000 0.906 557 N HN 0.811 nan 8.380 nan 0.000 0.541 558 C N -1.740 117.659 119.300 0.164 0.000 2.639 558 C HA 0.586 5.047 4.460 0.002 0.000 0.360 558 C C -1.251 173.798 174.990 0.099 0.000 1.351 558 C CA -1.440 57.659 59.018 0.135 0.000 2.408 558 C CB -0.286 27.534 27.740 0.134 0.000 2.517 558 C HN 0.257 nan 8.230 nan 0.000 0.696 559 P HA 0.431 nan 4.420 nan 0.000 0.271 559 P C -0.713 176.620 177.300 0.055 0.000 1.244 559 P CA 0.016 63.152 63.100 0.060 0.000 0.793 559 P CB 0.227 31.957 31.700 0.050 0.000 0.984 560 I N 0.804 121.401 120.570 0.044 0.000 2.512 560 I HA 0.275 4.446 4.170 0.002 0.000 0.287 560 I C -0.805 175.319 176.117 0.010 0.000 1.069 560 I CA -0.689 60.630 61.300 0.031 0.000 1.056 560 I CB 1.729 39.753 38.000 0.039 0.000 1.229 560 I HN 0.064 nan 8.210 nan 0.000 0.429 561 I N 6.079 126.642 120.570 -0.011 0.000 2.328 561 I HA 0.232 4.403 4.170 0.002 0.000 0.287 561 I C 0.205 176.252 176.117 -0.115 0.000 1.012 561 I CA -0.430 60.847 61.300 -0.039 0.000 1.195 561 I CB 1.010 38.999 38.000 -0.018 0.000 1.350 561 I HN 0.371 nan 8.210 nan 0.000 0.464 562 E N 5.482 125.597 120.200 -0.142 0.000 2.259 562 E HA 0.549 4.900 4.350 0.002 0.000 0.281 562 E C -0.501 175.800 176.600 -0.498 0.000 1.027 562 E CA -0.159 56.120 56.400 -0.201 0.000 0.838 562 E CB 2.216 31.858 29.700 -0.098 0.000 1.066 562 E HN 0.266 nan 8.360 nan 0.000 0.401 563 V N 0.000 119.607 119.914 -0.512 0.000 2.409 563 V HA 0.000 4.121 4.120 0.002 0.000 0.244 563 V CA 0.000 61.788 62.300 -0.853 0.000 1.235 563 V CB 0.000 31.493 31.823 -0.551 0.000 1.184 563 V HN 0.000 nan 8.190 nan 0.000 0.556