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 1nju_1_B DATA FIRST_RESID 304 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HAQXXXXXXX DATA SEQUENCE SVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSRRCDDVEQ XXXXXXXXTT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVTQR FPDLTAADRD GLRAQWQXXX DATA SEQUENCE XXXXXASGDP FRSDSYGLLG NSVDALYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA 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 304 D HA 0.000 nan 4.640 nan 0.000 0.175 304 D C 0.000 176.281 176.300 -0.032 0.000 2.045 304 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 304 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 305 E N 0.536 120.719 120.200 -0.029 0.000 2.140 305 E HA -0.041 4.309 4.350 0.000 0.000 0.191 305 E C 1.424 178.005 176.600 -0.033 0.000 0.973 305 E CA 0.815 57.199 56.400 -0.027 0.000 0.829 305 E CB 0.301 29.988 29.700 -0.021 0.000 0.781 305 E HN 0.364 nan 8.360 nan 0.000 0.466 306 Q N 0.438 120.217 119.800 -0.035 0.000 2.170 306 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 306 Q C 2.022 177.991 176.000 -0.053 0.000 0.976 306 Q CA 1.391 57.169 55.803 -0.041 0.000 0.858 306 Q CB -0.246 28.468 28.738 -0.040 0.000 0.907 306 Q HN 0.221 nan 8.270 nan 0.000 0.433 307 Q N -0.181 119.587 119.800 -0.054 0.000 2.435 307 Q HA 0.000 4.340 4.340 0.000 0.000 0.207 307 Q C 1.170 177.131 176.000 -0.064 0.000 0.956 307 Q CA 0.775 56.538 55.803 -0.066 0.000 0.917 307 Q CB 0.218 28.918 28.738 -0.064 0.000 0.997 307 Q HN 0.293 nan 8.270 nan 0.000 0.497 308 S N 0.052 115.722 115.700 -0.051 0.000 2.470 308 S HA 0.028 4.498 4.470 0.000 0.000 0.222 308 S C 1.507 176.079 174.600 -0.046 0.000 1.024 308 S CA 0.169 58.342 58.200 -0.045 0.000 0.931 308 S CB 0.195 63.375 63.200 -0.033 0.000 0.791 308 S HN 0.415 nan 8.310 nan 0.000 0.513 309 Q N 0.732 120.504 119.800 -0.047 0.000 2.187 309 Q HA 0.131 4.472 4.340 0.000 0.000 0.199 309 Q C 2.330 178.292 176.000 -0.064 0.000 0.957 309 Q CA 1.054 56.828 55.803 -0.047 0.000 0.857 309 Q CB -0.204 28.509 28.738 -0.043 0.000 0.929 309 Q HN 0.544 nan 8.270 nan 0.000 0.453 310 A N 0.437 123.211 122.820 -0.077 0.000 1.968 310 A HA -0.049 4.271 4.320 0.000 0.000 0.217 310 A C 1.805 179.323 177.584 -0.110 0.000 1.169 310 A CA 0.866 52.843 52.037 -0.100 0.000 0.638 310 A CB 0.070 19.005 19.000 -0.109 0.000 0.812 310 A HN 0.178 nan 8.150 nan 0.000 0.446 311 V N 0.285 120.140 119.914 -0.098 0.000 3.252 311 V HA 0.375 4.495 4.120 0.000 0.000 0.350 311 V C 0.956 177.004 176.094 -0.077 0.000 1.329 311 V CA 0.062 62.301 62.300 -0.101 0.000 1.258 311 V CB -1.101 30.662 31.823 -0.100 0.000 1.208 311 V HN 0.568 nan 8.190 nan 0.000 0.462 312 A N 0.955 123.734 122.820 -0.069 0.000 2.304 312 A HA 0.677 4.997 4.320 0.000 0.000 0.271 312 A C -2.351 175.190 177.584 -0.072 0.000 1.091 312 A CA -1.397 50.609 52.037 -0.051 0.000 0.812 312 A CB -0.013 18.968 19.000 -0.032 0.000 1.056 312 A HN 0.283 nan 8.150 nan 0.000 0.489 313 P HA 0.218 nan 4.420 nan 0.000 0.266 313 P C -0.948 176.203 177.300 -0.247 0.000 1.193 313 P CA 0.233 63.226 63.100 -0.179 0.000 0.770 313 P CB 0.462 32.038 31.700 -0.206 0.000 0.836 314 V N 3.988 123.723 119.914 -0.298 0.000 2.588 314 V HA 0.335 4.455 4.120 0.000 0.000 0.304 314 V C -0.580 175.330 176.094 -0.307 0.000 1.042 314 V CA -0.539 61.648 62.300 -0.187 0.000 0.877 314 V CB 1.173 32.983 31.823 -0.022 0.000 0.996 314 V HN 0.377 nan 8.190 nan 0.000 0.425 315 Y N 2.776 123.109 120.300 0.056 0.000 2.352 315 Y HA 0.707 5.258 4.550 0.000 0.000 0.326 315 Y C 0.193 176.109 175.900 0.028 0.000 1.166 315 Y CA -0.679 57.420 58.100 -0.002 0.000 1.182 315 Y CB 1.842 40.252 38.460 -0.082 0.000 1.216 315 Y HN 0.407 nan 8.280 nan 0.000 0.474 316 V N 1.637 121.572 119.914 0.035 0.000 2.709 316 V HA 0.946 5.066 4.120 0.000 0.000 0.308 316 V C -0.502 175.463 176.094 -0.215 0.000 1.062 316 V CA -0.250 61.926 62.300 -0.207 0.000 0.901 316 V CB 1.737 33.341 31.823 -0.365 0.000 1.003 316 V HN 0.904 nan 8.190 nan 0.000 0.425 317 G N 2.783 111.441 108.800 -0.238 0.000 2.672 317 G HA2 0.893 4.853 3.960 0.000 0.000 0.292 317 G HA3 0.893 4.853 3.960 0.000 0.000 0.292 317 G C -0.447 174.188 174.900 -0.442 0.000 1.375 317 G CA -0.215 44.638 45.100 -0.411 0.000 0.890 317 G HN 1.644 nan 8.290 nan 0.000 0.476 318 G N -1.270 106.830 108.800 -1.166 0.000 2.336 318 G HA2 0.460 4.420 3.960 0.000 0.000 0.300 318 G HA3 0.460 4.420 3.960 0.000 0.000 0.300 318 G C -1.374 172.972 174.900 -0.922 0.000 1.375 318 G CA -1.021 43.648 45.100 -0.719 0.000 0.885 318 G HN 0.582 nan 8.290 nan 0.000 0.599 319 F N 0.138 119.940 119.950 -0.247 0.000 2.399 319 F HA 0.468 4.995 4.527 0.000 0.000 0.342 319 F C 1.745 177.464 175.800 -0.135 0.000 1.106 319 F CA -0.393 57.509 58.000 -0.163 0.000 1.196 319 F CB 1.333 40.322 39.000 -0.018 0.000 1.163 319 F HN 0.241 nan 8.300 nan 0.000 0.547 320 L N 2.337 123.594 121.223 0.057 0.000 2.513 320 L HA 0.409 4.749 4.340 0.000 0.000 0.222 320 L C 0.414 177.340 176.870 0.092 0.000 1.096 320 L CA 0.092 54.956 54.840 0.041 0.000 0.857 320 L CB -0.080 41.980 42.059 0.002 0.000 1.026 320 L HN 0.689 nan 8.230 nan 0.000 0.469 321 A N -0.186 122.693 122.820 0.097 0.000 2.565 321 A HA 0.646 4.966 4.320 0.000 0.000 0.298 321 A C -1.286 176.228 177.584 -0.116 0.000 1.062 321 A CA -0.705 51.355 52.037 0.039 0.000 0.723 321 A CB 1.192 20.243 19.000 0.085 0.000 1.282 321 A HN -0.096 nan 8.150 nan 0.000 0.400 322 R N 2.162 122.582 120.500 -0.133 0.000 2.246 322 R HA 0.361 4.701 4.340 0.000 0.000 0.332 322 R C -0.024 176.207 176.300 -0.115 0.000 0.974 322 R CA -0.650 55.288 56.100 -0.270 0.000 0.837 322 R CB 0.014 30.183 30.300 -0.218 0.000 1.145 322 R HN 0.792 nan 8.270 nan 0.000 0.467 323 Y N 1.029 121.314 120.300 -0.025 0.000 2.241 323 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 323 Y C 1.645 177.536 175.900 -0.014 0.000 1.166 323 Y CA 1.397 59.493 58.100 -0.006 0.000 1.203 323 Y CB -0.212 38.249 38.460 0.002 0.000 0.977 323 Y HN 0.523 nan 8.280 nan 0.000 0.529 324 D N -0.565 119.892 120.400 0.095 0.000 2.324 324 D HA -0.062 4.579 4.640 0.000 0.000 0.235 324 D C -0.147 176.180 176.300 0.045 0.000 1.095 324 D CA 0.317 54.349 54.000 0.053 0.000 0.871 324 D CB -0.062 40.745 40.800 0.010 0.000 0.906 324 D HN 0.258 nan 8.370 nan 0.000 0.522 325 Q N 0.860 120.692 119.800 0.052 0.000 2.339 325 Q HA 0.205 4.545 4.340 0.000 0.000 0.268 325 Q C -0.965 175.070 176.000 0.057 0.000 1.027 325 Q CA -0.366 55.472 55.803 0.058 0.000 0.759 325 Q CB 2.126 30.900 28.738 0.060 0.000 1.244 325 Q HN 0.027 nan 8.270 nan 0.000 0.464 326 S N 4.109 119.837 115.700 0.046 0.000 2.455 326 S HA 0.372 4.842 4.470 0.000 0.000 0.278 326 S C -2.061 172.555 174.600 0.027 0.000 1.216 326 S CA -0.895 57.327 58.200 0.036 0.000 1.055 326 S CB 0.155 63.370 63.200 0.026 0.000 0.939 326 S HN 0.237 nan 8.310 nan 0.000 0.494 327 P HA 0.118 nan 4.420 nan 0.000 0.268 327 P C 0.212 177.519 177.300 0.012 0.000 1.208 327 P CA -0.262 62.853 63.100 0.025 0.000 0.777 327 P CB 0.405 32.127 31.700 0.037 0.000 0.875 328 D N -0.534 119.868 120.400 0.003 0.000 2.347 328 D HA -0.070 4.570 4.640 0.000 0.000 0.215 328 D C 0.154 176.458 176.300 0.005 0.000 0.976 328 D CA 0.894 54.892 54.000 -0.003 0.000 0.884 328 D CB -0.054 40.737 40.800 -0.014 0.000 0.915 328 D HN 0.500 nan 8.370 nan 0.000 0.526 329 E N -1.127 119.081 120.200 0.013 0.000 2.272 329 E HA 0.557 4.907 4.350 0.000 0.000 0.269 329 E C 0.334 176.946 176.600 0.021 0.000 0.877 329 E CA -0.623 55.786 56.400 0.016 0.000 0.755 329 E CB 1.881 31.592 29.700 0.018 0.000 1.192 329 E HN -0.051 nan 8.360 nan 0.000 0.422 330 A N 3.848 126.679 122.820 0.018 0.000 1.948 330 A HA -0.260 4.060 4.320 0.000 0.000 0.220 330 A C 1.652 179.251 177.584 0.026 0.000 1.177 330 A CA 2.100 54.148 52.037 0.019 0.000 0.636 330 A CB -0.675 18.334 19.000 0.014 0.000 0.815 330 A HN 0.817 nan 8.150 nan 0.000 0.449 331 E N -0.081 120.136 120.200 0.028 0.000 2.472 331 E HA -0.043 4.307 4.350 0.000 0.000 0.200 331 E C 1.340 177.970 176.600 0.050 0.000 1.046 331 E CA 0.766 57.189 56.400 0.037 0.000 0.871 331 E CB -0.343 29.376 29.700 0.031 0.000 0.806 331 E HN 0.628 nan 8.360 nan 0.000 0.533 332 L N 0.801 122.053 121.223 0.048 0.000 2.592 332 L HA 0.201 4.541 4.340 0.000 0.000 0.227 332 L C 0.621 177.533 176.870 0.071 0.000 1.127 332 L CA -0.329 54.549 54.840 0.063 0.000 0.884 332 L CB 0.035 42.127 42.059 0.055 0.000 1.065 332 L HN 0.149 nan 8.230 nan 0.000 0.457 333 L N 1.935 123.191 121.223 0.055 0.000 2.534 333 L HA -0.009 4.332 4.340 0.000 0.000 0.271 333 L C -0.311 176.590 176.870 0.051 0.000 1.178 333 L CA 0.311 55.180 54.840 0.048 0.000 0.907 333 L CB 0.484 42.557 42.059 0.023 0.000 1.164 333 L HN 0.063 nan 8.230 nan 0.000 0.482 334 L N 7.531 128.798 121.223 0.073 0.000 2.489 334 L HA 0.480 4.821 4.340 0.000 0.000 0.257 334 L C -2.301 174.633 176.870 0.106 0.000 1.215 334 L CA -1.256 53.627 54.840 0.072 0.000 0.915 334 L CB 0.932 43.092 42.059 0.168 0.000 1.146 334 L HN 0.250 nan 8.230 nan 0.000 0.494 335 P HA 0.144 nan 4.420 nan 0.000 0.274 335 P C 0.468 177.603 177.300 -0.275 0.000 1.237 335 P CA -0.386 62.646 63.100 -0.113 0.000 0.793 335 P CB 1.093 32.706 31.700 -0.144 0.000 0.977 336 R N 1.732 121.785 120.500 -0.744 0.000 2.103 336 R HA -0.192 4.148 4.340 0.000 0.000 0.242 336 R C 1.616 177.718 176.300 -0.330 0.000 1.142 336 R CA 2.403 57.968 56.100 -0.892 0.000 0.960 336 R CB -0.563 29.033 30.300 -1.173 0.000 0.858 336 R HN 0.595 nan 8.270 nan 0.000 0.439 337 D N -0.163 120.076 120.400 -0.269 0.000 2.123 337 D HA -0.138 4.502 4.640 0.000 0.000 0.196 337 D C 1.906 178.112 176.300 -0.157 0.000 0.992 337 D CA 1.373 55.274 54.000 -0.165 0.000 0.833 337 D CB -0.561 40.145 40.800 -0.157 0.000 0.954 337 D HN 0.207 nan 8.370 nan 0.000 0.455 338 V N 0.940 120.695 119.914 -0.265 0.000 2.270 338 V HA -0.214 3.906 4.120 0.000 0.000 0.245 338 V C 3.020 178.870 176.094 -0.406 0.000 1.043 338 V CA 1.340 63.354 62.300 -0.476 0.000 1.014 338 V CB -0.545 30.850 31.823 -0.714 0.000 0.645 338 V HN 0.097 nan 8.190 nan 0.000 0.447 339 V N -0.032 119.790 119.914 -0.154 0.000 2.220 339 V HA -0.376 3.744 4.120 0.000 0.000 0.250 339 V C 2.460 178.735 176.094 0.301 0.000 1.056 339 V CA 2.577 65.010 62.300 0.221 0.000 1.016 339 V CB -0.716 31.328 31.823 0.368 0.000 0.639 339 V HN 0.595 nan 8.190 nan 0.000 0.446 340 E N -1.203 119.112 120.200 0.192 0.000 2.171 340 E HA -0.297 4.053 4.350 0.000 0.000 0.197 340 E C 2.073 178.815 176.600 0.236 0.000 0.997 340 E CA 1.609 58.130 56.400 0.200 0.000 0.810 340 E CB -0.180 29.594 29.700 0.124 0.000 0.738 340 E HN 0.794 nan 8.360 nan 0.000 0.467 341 H N -0.935 118.201 119.070 0.109 0.000 2.333 341 H HA -0.131 4.426 4.556 0.000 0.000 0.302 341 H C 1.489 176.981 175.328 0.272 0.000 1.075 341 H CA 1.592 57.716 56.048 0.127 0.000 1.348 341 H CB -0.135 29.624 29.762 -0.006 0.000 1.393 341 H HN 0.161 nan 8.280 nan 0.000 0.509 342 W N 0.916 122.202 121.300 -0.022 0.000 2.358 342 W HA -0.112 4.548 4.660 0.000 0.000 0.303 342 W C 2.329 178.925 176.519 0.128 0.000 1.208 342 W CA 0.812 58.084 57.345 -0.122 0.000 1.274 342 W CB -1.048 28.206 29.460 -0.344 0.000 1.138 342 W HN 0.275 nan 8.180 nan 0.000 0.515 343 L N -1.198 120.382 121.223 0.595 0.000 1.955 343 L HA -0.309 4.031 4.340 0.000 0.000 0.213 343 L C 2.577 179.637 176.870 0.316 0.000 1.072 343 L CA 2.236 57.371 54.840 0.491 0.000 0.755 343 L CB -1.512 40.750 42.059 0.339 0.000 0.888 343 L HN 0.091 nan 8.230 nan 0.000 0.432 344 H N -0.477 118.665 119.070 0.120 0.000 2.390 344 H HA -0.221 4.335 4.556 0.000 0.000 0.298 344 H C 2.114 177.443 175.328 0.001 0.000 1.106 344 H CA 0.961 57.038 56.048 0.048 0.000 1.297 344 H CB 0.289 30.069 29.762 0.030 0.000 1.375 344 H HN 0.431 nan 8.280 nan 0.000 0.509 345 A N 1.237 124.030 122.820 -0.045 0.000 1.834 345 A HA -0.198 4.122 4.320 0.000 0.000 0.216 345 A C 1.579 179.146 177.584 -0.029 0.000 1.203 345 A CA 1.608 53.550 52.037 -0.159 0.000 0.621 345 A CB -0.702 18.170 19.000 -0.214 0.000 0.841 345 A HN 0.746 nan 8.150 nan 0.000 0.446 355 V N 3.117 123.051 119.914 0.034 0.000 2.686 355 V HA 0.637 4.757 4.120 0.000 0.000 0.295 355 V C 0.631 176.753 176.094 0.046 0.000 1.055 355 V CA -0.065 62.252 62.300 0.028 0.000 1.050 355 V CB 0.697 32.534 31.823 0.023 0.000 0.984 355 V HN 0.787 nan 8.190 nan 0.000 0.482 356 A N 5.630 128.476 122.820 0.043 0.000 2.407 356 A HA 0.546 4.866 4.320 0.000 0.000 0.248 356 A C -0.135 177.509 177.584 0.098 0.000 1.082 356 A CA -0.403 51.686 52.037 0.087 0.000 0.785 356 A CB 0.007 19.072 19.000 0.109 0.000 1.020 356 A HN 0.799 nan 8.150 nan 0.000 0.489 357 L N 3.756 125.046 121.223 0.112 0.000 2.380 357 L HA 0.307 4.647 4.340 0.000 0.000 0.273 357 L C -1.771 175.177 176.870 0.129 0.000 1.138 357 L CA -1.670 53.239 54.840 0.115 0.000 0.832 357 L CB 0.783 42.903 42.059 0.102 0.000 1.124 357 L HN 0.544 nan 8.230 nan 0.000 0.454 358 P HA 0.136 nan 4.420 nan 0.000 0.276 358 P C -1.078 176.263 177.300 0.068 0.000 1.244 358 P CA -0.549 62.603 63.100 0.085 0.000 0.801 358 P CB 1.661 33.377 31.700 0.027 0.000 1.006 359 L N 3.112 124.342 121.223 0.012 0.000 2.305 359 L HA 0.443 4.784 4.340 0.000 0.000 0.284 359 L C 0.017 176.823 176.870 -0.106 0.000 1.013 359 L CA -0.317 54.501 54.840 -0.037 0.000 0.819 359 L CB 0.145 42.158 42.059 -0.076 0.000 1.227 359 L HN 0.573 nan 8.230 nan 0.000 0.417 360 N N 4.087 122.708 118.700 -0.131 0.000 2.761 360 N HA 0.583 5.323 4.740 0.000 0.000 0.283 360 N C -1.272 174.082 175.510 -0.260 0.000 1.377 360 N CA -1.090 51.835 53.050 -0.208 0.000 0.791 360 N CB 1.357 39.704 38.487 -0.234 0.000 1.540 360 N HN 0.264 nan 8.380 nan 0.000 0.539 361 I N 1.715 122.121 120.570 -0.274 0.000 2.315 361 I HA 0.152 4.323 4.170 0.000 0.000 0.291 361 I C 0.410 176.438 176.117 -0.148 0.000 1.006 361 I CA -0.101 61.027 61.300 -0.287 0.000 1.265 361 I CB 0.050 37.906 38.000 -0.240 0.000 1.387 361 I HN 0.887 nan 8.210 nan 0.000 0.475 362 N N 6.489 125.105 118.700 -0.141 0.000 2.698 362 N HA -0.289 4.451 4.740 0.000 0.000 0.258 362 N C 0.607 176.078 175.510 -0.063 0.000 0.978 362 N CA 0.944 53.930 53.050 -0.107 0.000 0.777 362 N CB -0.897 37.630 38.487 0.066 0.000 0.907 362 N HN 0.731 nan 8.380 nan 0.000 0.543 363 H N -2.831 116.293 119.070 0.090 0.000 3.179 363 H HA -0.226 4.330 4.556 0.000 0.000 0.250 363 H C -0.291 175.029 175.328 -0.014 0.000 1.142 363 H CA 1.369 57.497 56.048 0.133 0.000 1.165 363 H CB -1.501 28.375 29.762 0.191 0.000 1.253 363 H HN 0.580 nan 8.280 nan 0.000 0.325 364 D N 2.035 122.434 120.400 -0.001 0.000 2.339 364 D HA 0.004 4.644 4.640 0.000 0.000 0.256 364 D C 1.141 177.357 176.300 -0.140 0.000 1.214 364 D CA 0.003 53.972 54.000 -0.051 0.000 0.877 364 D CB 0.587 41.352 40.800 -0.059 0.000 1.111 364 D HN 0.308 nan 8.370 nan 0.000 0.478 365 D N 1.687 122.010 120.400 -0.127 0.000 2.265 365 D HA -0.190 4.450 4.640 0.000 0.000 0.208 365 D C 1.465 177.665 176.300 -0.166 0.000 0.977 365 D CA 0.921 54.827 54.000 -0.156 0.000 0.871 365 D CB -0.329 40.410 40.800 -0.102 0.000 0.925 365 D HN 0.472 nan 8.370 nan 0.000 0.485 366 T N -2.846 111.600 114.554 -0.180 0.000 3.107 366 T HA 0.428 4.778 4.350 0.000 0.000 0.249 366 T C 1.215 175.655 174.700 -0.433 0.000 1.096 366 T CA 0.085 62.041 62.100 -0.239 0.000 1.012 366 T CB 0.212 68.963 68.868 -0.195 0.000 0.977 366 T HN 0.165 nan 8.240 nan 0.000 0.527 367 A N 1.198 123.782 122.820 -0.394 0.000 2.965 367 A HA 0.654 4.974 4.320 0.000 0.000 0.304 367 A C 0.162 177.584 177.584 -0.271 0.000 1.214 367 A CA -0.500 51.225 52.037 -0.519 0.000 0.977 367 A CB -0.035 18.801 19.000 -0.274 0.000 1.127 367 A HN 0.363 nan 8.150 nan 0.000 0.572 368 V N 1.448 121.237 119.914 -0.209 0.000 2.470 368 V HA 0.104 4.224 4.120 0.000 0.000 0.276 368 V C 1.417 177.534 176.094 0.037 0.000 1.040 368 V CA 0.678 62.918 62.300 -0.099 0.000 1.008 368 V CB 1.096 32.873 31.823 -0.078 0.000 0.990 368 V HN 0.634 nan 8.190 nan 0.000 0.477 369 V N 2.168 122.043 119.914 -0.065 0.000 3.528 369 V HA 0.784 4.904 4.120 0.000 0.000 0.294 369 V C 0.668 176.731 176.094 -0.052 0.000 1.404 369 V CA 0.970 63.210 62.300 -0.100 0.000 1.065 369 V CB -0.015 31.446 31.823 -0.603 0.000 0.904 369 V HN 0.952 nan 8.190 nan 0.000 0.435 370 G N 0.157 108.938 108.800 -0.031 0.000 2.450 370 G HA2 0.501 4.461 3.960 0.000 0.000 0.273 370 G HA3 0.501 4.461 3.960 0.000 0.000 0.273 370 G C -1.313 173.627 174.900 0.067 0.000 1.221 370 G CA -0.060 45.045 45.100 0.009 0.000 0.900 370 G HN 0.963 nan 8.290 nan 0.000 0.483 371 H N -1.688 117.374 119.070 -0.013 0.000 3.008 371 H HA 0.712 5.269 4.556 0.000 0.000 0.354 371 H C -1.518 173.816 175.328 0.010 0.000 1.252 371 H CA -0.811 55.239 56.048 0.005 0.000 1.117 371 H CB 1.290 31.065 29.762 0.021 0.000 1.857 371 H HN 0.502 nan 8.280 nan 0.000 0.547 372 V N 1.337 121.272 119.914 0.035 0.000 2.498 372 V HA 0.332 4.452 4.120 0.000 0.000 0.279 372 V C 1.191 177.351 176.094 0.110 0.000 1.048 372 V CA 0.424 62.710 62.300 -0.024 0.000 0.967 372 V CB 0.740 32.559 31.823 -0.005 0.000 0.988 372 V HN 0.999 nan 8.190 nan 0.000 0.473 373 A N 4.079 126.931 122.820 0.053 0.000 2.063 373 A HA 0.763 5.083 4.320 0.000 0.000 0.211 373 A C 0.906 178.621 177.584 0.219 0.000 1.177 373 A CA 0.792 52.968 52.037 0.231 0.000 0.759 373 A CB 0.225 19.389 19.000 0.272 0.000 0.857 373 A HN 1.212 nan 8.150 nan 0.000 0.468 374 A N -0.388 122.519 122.820 0.145 0.000 2.566 374 A HA 0.685 5.005 4.320 0.000 0.000 0.297 374 A C -1.034 176.580 177.584 0.051 0.000 1.059 374 A CA -0.404 51.715 52.037 0.137 0.000 0.691 374 A CB 0.849 20.005 19.000 0.260 0.000 1.282 374 A HN 0.108 nan 8.150 nan 0.000 0.401 375 M N 1.799 121.411 119.600 0.021 0.000 2.263 375 M HA 0.536 5.016 4.480 0.000 0.000 0.295 375 M C -0.848 175.463 176.300 0.019 0.000 1.028 375 M CA -0.424 54.852 55.300 -0.040 0.000 0.921 375 M CB 1.895 34.394 32.600 -0.168 0.000 1.601 375 M HN 0.871 nan 8.290 nan 0.000 0.440 376 Q N 1.316 121.151 119.800 0.057 0.000 2.359 376 Q HA 0.471 4.811 4.340 0.000 0.000 0.274 376 Q C -1.318 174.746 176.000 0.107 0.000 1.074 376 Q CA -0.248 55.600 55.803 0.076 0.000 0.810 376 Q CB 2.515 31.290 28.738 0.061 0.000 1.342 376 Q HN 0.698 nan 8.270 nan 0.000 0.427 377 S N 3.276 119.056 115.700 0.133 0.000 2.410 377 S HA 0.635 5.105 4.470 0.000 0.000 0.304 377 S C -0.185 174.530 174.600 0.192 0.000 1.095 377 S CA -0.320 58.008 58.200 0.213 0.000 1.089 377 S CB -0.347 63.013 63.200 0.265 0.000 0.968 377 S HN 0.556 nan 8.310 nan 0.000 0.480 378 V N 4.117 124.153 119.914 0.204 0.000 3.438 378 V HA 0.700 4.820 4.120 0.000 0.000 0.298 378 V C 1.620 177.853 176.094 0.231 0.000 1.148 378 V CA -0.825 61.575 62.300 0.167 0.000 0.994 378 V CB 0.556 32.452 31.823 0.122 0.000 1.236 378 V HN 0.747 nan 8.190 nan 0.000 0.455 379 R N 0.351 120.952 120.500 0.168 0.000 2.081 379 R HA -0.079 4.261 4.340 0.000 0.000 0.235 379 R C 1.593 178.006 176.300 0.189 0.000 1.131 379 R CA 2.316 58.517 56.100 0.167 0.000 0.960 379 R CB -0.823 29.535 30.300 0.097 0.000 0.856 379 R HN 0.893 nan 8.270 nan 0.000 0.436 380 D N -1.132 119.325 120.400 0.094 0.000 2.349 380 D HA 0.184 4.825 4.640 0.000 0.000 0.215 380 D C 0.680 176.777 176.300 -0.339 0.000 1.016 380 D CA 1.107 55.059 54.000 -0.080 0.000 0.870 380 D CB 0.838 41.501 40.800 -0.227 0.000 0.917 380 D HN 0.401 nan 8.370 nan 0.000 0.524 381 G N 0.499 109.070 108.800 -0.382 0.000 2.344 381 G HA2 0.231 4.191 3.960 0.000 0.000 0.282 381 G HA3 0.231 4.191 3.960 0.000 0.000 0.282 381 G C -2.092 172.591 174.900 -0.362 0.000 1.281 381 G CA -0.934 43.516 45.100 -1.083 0.000 0.877 381 G HN 0.081 nan 8.290 nan 0.000 0.494 382 L N 0.783 121.884 121.223 -0.203 0.000 2.265 382 L HA 0.850 5.190 4.340 0.000 0.000 0.288 382 L C -0.893 176.068 176.870 0.151 0.000 1.058 382 L CA -0.900 53.992 54.840 0.088 0.000 0.809 382 L CB 0.641 42.767 42.059 0.111 0.000 1.179 382 L HN 0.564 nan 8.230 nan 0.000 0.429 383 F N 6.300 126.162 119.950 -0.146 0.000 2.480 383 F HA 0.697 5.224 4.527 0.000 0.000 0.329 383 F C -0.240 175.370 175.800 -0.317 0.000 1.091 383 F CA -0.723 57.004 58.000 -0.456 0.000 0.972 383 F CB 1.217 39.733 39.000 -0.806 0.000 1.150 383 F HN 0.843 nan 8.300 nan 0.000 0.467 384 C N 7.225 126.001 119.300 -0.873 0.000 2.994 384 C HA 0.842 5.303 4.460 0.000 0.000 0.304 384 C C -2.073 172.527 174.990 -0.650 0.000 1.273 384 C CA -0.959 57.761 59.018 -0.496 0.000 1.537 384 C CB 1.390 28.927 27.740 -0.338 0.000 2.001 384 C HN 0.953 nan 8.230 nan 0.000 0.471 385 L N 3.117 124.191 121.223 -0.248 0.000 2.406 385 L HA 0.805 5.145 4.340 0.000 0.000 0.272 385 L C 0.078 176.881 176.870 -0.112 0.000 0.980 385 L CA 0.515 55.250 54.840 -0.175 0.000 0.831 385 L CB 1.067 43.118 42.059 -0.014 0.000 1.253 385 L HN 1.279 nan 8.230 nan 0.000 0.406 386 G N 3.061 111.777 108.800 -0.141 0.000 2.816 386 G HA2 0.690 4.650 3.960 0.000 0.000 0.288 386 G HA3 0.690 4.650 3.960 0.000 0.000 0.288 386 G C -1.265 173.537 174.900 -0.164 0.000 1.334 386 G CA -0.470 44.530 45.100 -0.167 0.000 0.978 386 G HN 0.784 nan 8.290 nan 0.000 0.493 387 C N -0.298 118.807 119.300 -0.326 0.000 2.446 387 C HA 0.666 5.126 4.460 0.000 0.000 0.329 387 C C -0.063 174.765 174.990 -0.269 0.000 1.166 387 C CA -1.092 57.713 59.018 -0.355 0.000 1.341 387 C CB 0.399 27.882 27.740 -0.428 0.000 1.970 387 C HN 0.518 nan 8.230 nan 0.000 0.452 388 V N 3.978 123.783 119.914 -0.182 0.000 2.439 388 V HA 0.345 4.465 4.120 0.000 0.000 0.271 388 V C 1.440 177.482 176.094 -0.086 0.000 1.040 388 V CA 1.281 63.537 62.300 -0.073 0.000 1.002 388 V CB 0.612 32.465 31.823 0.050 0.000 1.000 388 V HN 1.117 nan 8.190 nan 0.000 0.477 389 T N -0.186 114.350 114.554 -0.031 0.000 2.958 389 T HA 0.080 4.430 4.350 0.000 0.000 0.256 389 T C 1.018 175.731 174.700 0.021 0.000 0.983 389 T CA 0.508 62.602 62.100 -0.010 0.000 0.924 389 T CB 0.273 69.163 68.868 0.037 0.000 1.136 389 T HN 0.561 nan 8.240 nan 0.000 0.506 390 S N 3.205 118.934 115.700 0.047 0.000 2.555 390 S HA 0.182 4.652 4.470 0.000 0.000 0.293 390 S C -1.540 173.070 174.600 0.015 0.000 1.248 390 S CA -0.917 57.318 58.200 0.058 0.000 1.096 390 S CB 0.798 64.058 63.200 0.100 0.000 0.881 390 S HN 0.140 nan 8.310 nan 0.000 0.498 391 P HA 0.006 nan 4.420 nan 0.000 0.219 391 P C 1.551 178.802 177.300 -0.081 0.000 1.150 391 P CA 0.663 63.739 63.100 -0.041 0.000 0.814 391 P CB 0.147 31.833 31.700 -0.022 0.000 0.787 392 R N -1.547 118.914 120.500 -0.064 0.000 2.066 392 R HA -0.104 4.236 4.340 0.000 0.000 0.232 392 R C 2.138 178.251 176.300 -0.311 0.000 1.131 392 R CA 1.279 57.312 56.100 -0.112 0.000 0.955 392 R CB -0.892 29.420 30.300 0.020 0.000 0.851 392 R HN 0.164 nan 8.270 nan 0.000 0.432 393 F N 1.289 120.854 119.950 -0.642 0.000 2.146 393 F HA -0.113 4.414 4.527 0.000 0.000 0.298 393 F C 1.811 177.366 175.800 -0.408 0.000 1.096 393 F CA 1.272 58.772 58.000 -0.834 0.000 1.275 393 F CB -0.215 38.272 39.000 -0.854 0.000 1.008 393 F HN -0.071 nan 8.300 nan 0.000 0.480 394 L N -0.009 121.013 121.223 -0.336 0.000 2.093 394 L HA -0.163 4.177 4.340 0.000 0.000 0.208 394 L C 2.448 179.107 176.870 -0.352 0.000 1.085 394 L CA 1.606 56.236 54.840 -0.350 0.000 0.755 394 L CB -0.785 41.174 42.059 -0.167 0.000 0.904 394 L HN 0.128 nan 8.230 nan 0.000 0.435 395 E N 1.088 121.123 120.200 -0.275 0.000 2.077 395 E HA -0.214 4.136 4.350 0.000 0.000 0.193 395 E C 2.039 178.459 176.600 -0.300 0.000 0.989 395 E CA 1.521 57.779 56.400 -0.237 0.000 0.800 395 E CB -0.236 29.364 29.700 -0.167 0.000 0.746 395 E HN 0.418 nan 8.360 nan 0.000 0.452 396 I N -0.310 120.042 120.570 -0.362 0.000 2.127 396 I HA -0.277 3.893 4.170 0.000 0.000 0.241 396 I C 2.294 178.114 176.117 -0.495 0.000 1.075 396 I CA 1.075 62.148 61.300 -0.377 0.000 1.334 396 I CB -0.406 37.374 38.000 -0.366 0.000 1.040 396 I HN 0.050 nan 8.210 nan 0.000 0.405 397 V N 0.767 120.290 119.914 -0.652 0.000 2.287 397 V HA -0.297 3.823 4.120 0.000 0.000 0.248 397 V C 2.673 178.386 176.094 -0.635 0.000 1.053 397 V CA 1.773 63.639 62.300 -0.725 0.000 1.027 397 V CB -0.845 30.591 31.823 -0.645 0.000 0.646 397 V HN 0.412 nan 8.190 nan 0.000 0.447 398 R N 0.101 120.337 120.500 -0.440 0.000 2.112 398 R HA -0.219 4.122 4.340 0.000 0.000 0.242 398 R C 2.534 178.631 176.300 -0.339 0.000 1.137 398 R CA 2.202 58.105 56.100 -0.330 0.000 0.944 398 R CB -0.307 29.848 30.300 -0.243 0.000 0.857 398 R HN 0.474 nan 8.270 nan 0.000 0.435 399 R N -0.511 119.788 120.500 -0.335 0.000 2.066 399 R HA -0.048 4.292 4.340 0.000 0.000 0.232 399 R C 2.382 178.471 176.300 -0.351 0.000 1.131 399 R CA 1.416 57.344 56.100 -0.287 0.000 0.955 399 R CB -0.421 29.737 30.300 -0.236 0.000 0.851 399 R HN 0.261 nan 8.270 nan 0.000 0.432 400 A N 1.128 123.639 122.820 -0.514 0.000 1.940 400 A HA -0.223 4.097 4.320 0.000 0.000 0.219 400 A C 2.210 179.418 177.584 -0.628 0.000 1.176 400 A CA 2.036 53.714 52.037 -0.599 0.000 0.631 400 A CB -0.738 17.736 19.000 -0.877 0.000 0.814 400 A HN 0.473 nan 8.150 nan 0.000 0.446 401 S N -0.093 115.139 115.700 -0.780 0.000 2.370 401 S HA -0.207 4.263 4.470 0.000 0.000 0.226 401 S C 1.542 176.038 174.600 -0.173 0.000 1.033 401 S CA 1.430 59.396 58.200 -0.389 0.000 1.011 401 S CB -0.494 62.533 63.200 -0.290 0.000 0.852 401 S HN 0.533 nan 8.310 nan 0.000 0.457 402 E N 1.321 121.408 120.200 -0.190 0.000 2.331 402 E HA -0.009 4.341 4.350 0.000 0.000 0.199 402 E C 0.721 177.271 176.600 -0.084 0.000 1.008 402 E CA 0.786 57.115 56.400 -0.118 0.000 0.843 402 E CB -0.086 29.542 29.700 -0.120 0.000 0.761 402 E HN 0.503 nan 8.360 nan 0.000 0.507 403 K N 0.455 120.800 120.400 -0.093 0.000 2.699 403 K HA 0.153 4.473 4.320 0.000 0.000 0.210 403 K C -0.096 176.499 176.600 -0.008 0.000 1.076 403 K CA -0.108 56.148 56.287 -0.052 0.000 1.109 403 K CB 0.760 33.222 32.500 -0.064 0.000 0.862 403 K HN -0.141 nan 8.250 nan 0.000 0.470 404 S N 0.464 116.173 115.700 0.015 0.000 2.530 404 S HA 0.225 4.695 4.470 0.000 0.000 0.322 404 S C 0.841 175.460 174.600 0.033 0.000 1.085 404 S CA -0.412 57.824 58.200 0.060 0.000 1.096 404 S CB 1.433 64.725 63.200 0.152 0.000 0.988 404 S HN 0.130 nan 8.310 nan 0.000 0.466 405 E N 3.005 123.218 120.200 0.021 0.000 2.118 405 E HA -0.097 4.253 4.350 0.000 0.000 0.195 405 E C 1.625 178.234 176.600 0.015 0.000 0.992 405 E CA 1.156 57.563 56.400 0.012 0.000 0.804 405 E CB -0.130 29.573 29.700 0.006 0.000 0.741 405 E HN 0.709 nan 8.360 nan 0.000 0.458 406 L N -0.509 120.724 121.223 0.018 0.000 2.046 406 L HA -0.141 4.199 4.340 0.000 0.000 0.208 406 L C 2.044 178.932 176.870 0.030 0.000 1.077 406 L CA 1.344 56.193 54.840 0.016 0.000 0.747 406 L CB -0.398 41.661 42.059 0.000 0.000 0.896 406 L HN 0.035 nan 8.230 nan 0.000 0.432 407 V N -1.122 118.820 119.914 0.046 0.000 2.358 407 V HA -0.250 3.870 4.120 0.000 0.000 0.246 407 V C 2.552 178.666 176.094 0.034 0.000 1.047 407 V CA 1.818 64.150 62.300 0.053 0.000 1.035 407 V CB -0.744 31.124 31.823 0.075 0.000 0.658 407 V HN 0.481 nan 8.190 nan 0.000 0.452 408 S N -0.484 115.229 115.700 0.022 0.000 2.400 408 S HA -0.199 4.271 4.470 0.000 0.000 0.232 408 S C 2.003 176.613 174.600 0.016 0.000 1.025 408 S CA 1.258 59.465 58.200 0.012 0.000 0.993 408 S CB -0.372 62.831 63.200 0.004 0.000 0.808 408 S HN 0.506 nan 8.310 nan 0.000 0.478 409 R N 0.950 121.461 120.500 0.019 0.000 2.293 409 R HA 0.057 4.397 4.340 0.000 0.000 0.219 409 R C 1.372 177.688 176.300 0.027 0.000 1.091 409 R CA 0.487 56.598 56.100 0.019 0.000 1.004 409 R CB -0.617 29.693 30.300 0.017 0.000 0.865 409 R HN 0.472 nan 8.270 nan 0.000 0.469 410 G N 1.187 110.011 108.800 0.039 0.000 2.855 410 G HA2 -0.236 3.724 3.960 0.000 0.000 0.352 410 G HA3 -0.236 3.724 3.960 0.000 0.000 0.352 410 G C -2.539 172.407 174.900 0.076 0.000 1.415 410 G CA -0.642 44.492 45.100 0.057 0.000 0.871 410 G HN 0.110 nan 8.290 nan 0.000 0.543 411 P HA 0.530 nan 4.420 nan 0.000 0.279 411 P C 0.786 178.099 177.300 0.022 0.000 1.276 411 P CA 0.145 63.299 63.100 0.090 0.000 0.801 411 P CB 0.882 32.662 31.700 0.134 0.000 1.127 412 V N -1.876 118.028 119.914 -0.016 0.000 3.441 412 V HA 0.109 4.229 4.120 0.000 0.000 0.300 412 V C 1.976 178.054 176.094 -0.026 0.000 1.091 412 V CA 0.452 62.739 62.300 -0.022 0.000 1.099 412 V CB -1.210 30.594 31.823 -0.031 0.000 1.138 412 V HN 0.930 nan 8.190 nan 0.000 0.471 413 S N 1.155 116.845 115.700 -0.018 0.000 2.052 413 S HA -0.285 4.185 4.470 0.000 0.000 0.516 413 S C 0.076 174.669 174.600 -0.010 0.000 0.943 413 S CA 2.205 60.398 58.200 -0.013 0.000 3.205 413 S CB -3.020 60.173 63.200 -0.013 0.000 2.252 413 S HN 1.069 nan 8.310 nan 0.000 0.554 414 P HA 0.505 nan 4.420 nan 0.000 0.290 414 P C -0.164 177.129 177.300 -0.012 0.000 1.447 414 P CA -0.275 62.822 63.100 -0.005 0.000 1.127 414 P CB 0.029 31.731 31.700 0.004 0.000 1.555 415 L N 1.474 122.673 121.223 -0.040 0.000 2.417 415 L HA 0.199 4.539 4.340 0.000 0.000 0.268 415 L C 1.172 178.040 176.870 -0.003 0.000 1.158 415 L CA -0.521 54.275 54.840 -0.074 0.000 0.819 415 L CB 0.664 42.560 42.059 -0.271 0.000 1.112 415 L HN 0.081 nan 8.230 nan 0.000 0.458 416 Q N 2.470 122.293 119.800 0.037 0.000 2.299 416 Q HA 0.394 4.734 4.340 0.000 0.000 0.246 416 Q C -2.523 173.563 176.000 0.144 0.000 0.935 416 Q CA -2.069 53.773 55.803 0.064 0.000 0.887 416 Q CB 0.283 29.039 28.738 0.031 0.000 1.223 416 Q HN 0.292 nan 8.270 nan 0.000 0.439 417 P HA -0.025 nan 4.420 nan 0.000 0.267 417 P C -0.944 176.387 177.300 0.052 0.000 1.200 417 P CA 0.385 63.544 63.100 0.099 0.000 0.772 417 P CB 0.402 32.128 31.700 0.043 0.000 0.855 418 D N 2.122 122.519 120.400 -0.005 0.000 2.584 418 D HA 0.021 4.661 4.640 0.000 0.000 0.238 418 D C 0.690 176.895 176.300 -0.157 0.000 1.302 418 D CA -0.275 53.636 54.000 -0.148 0.000 0.884 418 D CB 0.508 41.091 40.800 -0.363 0.000 1.456 418 D HN 0.031 nan 8.370 nan 0.000 0.528 419 K N 0.354 120.698 120.400 -0.094 0.000 2.032 419 K HA -0.130 4.190 4.320 0.000 0.000 0.218 419 K C 1.847 178.396 176.600 -0.085 0.000 1.054 419 K CA 1.295 57.537 56.287 -0.074 0.000 0.941 419 K CB -0.530 31.918 32.500 -0.087 0.000 0.720 419 K HN 0.250 nan 8.250 nan 0.000 0.449 420 V N 1.499 121.333 119.914 -0.133 0.000 2.255 420 V HA -0.229 3.891 4.120 0.000 0.000 0.247 420 V C 2.637 178.655 176.094 -0.127 0.000 1.051 420 V CA 1.718 63.934 62.300 -0.140 0.000 1.018 420 V CB -0.524 31.199 31.823 -0.168 0.000 0.641 420 V HN 0.046 nan 8.190 nan 0.000 0.445 421 V N -0.181 119.608 119.914 -0.208 0.000 2.287 421 V HA -0.284 3.836 4.120 0.000 0.000 0.248 421 V C 2.459 178.415 176.094 -0.229 0.000 1.053 421 V CA 2.223 64.361 62.300 -0.270 0.000 1.027 421 V CB -0.675 30.861 31.823 -0.478 0.000 0.646 421 V HN 0.644 nan 8.190 nan 0.000 0.447 422 E N -0.892 119.195 120.200 -0.190 0.000 2.153 422 E HA -0.248 4.102 4.350 0.000 0.000 0.194 422 E C 2.036 178.630 176.600 -0.010 0.000 0.988 422 E CA 1.507 57.886 56.400 -0.036 0.000 0.811 422 E CB -0.217 29.500 29.700 0.028 0.000 0.746 422 E HN 0.643 nan 8.360 nan 0.000 0.466 423 F N 1.422 121.280 119.950 -0.153 0.000 2.113 423 F HA -0.123 4.404 4.527 0.000 0.000 0.297 423 F C 1.957 177.654 175.800 -0.172 0.000 1.103 423 F CA 1.172 59.082 58.000 -0.150 0.000 1.248 423 F CB -0.092 38.809 39.000 -0.165 0.000 0.999 423 F HN -0.104 nan 8.300 nan 0.000 0.475 424 L N -1.028 120.100 121.223 -0.158 0.000 2.083 424 L HA -0.218 4.122 4.340 0.000 0.000 0.209 424 L C 2.607 179.202 176.870 -0.459 0.000 1.083 424 L CA 1.367 55.996 54.840 -0.351 0.000 0.752 424 L CB -1.036 40.597 42.059 -0.711 0.000 0.899 424 L HN 0.102 nan 8.230 nan 0.000 0.433 425 S N -0.232 115.286 115.700 -0.304 0.000 2.399 425 S HA -0.114 4.356 4.470 0.000 0.000 0.231 425 S C 1.856 176.459 174.600 0.005 0.000 1.022 425 S CA 1.304 59.538 58.200 0.057 0.000 0.983 425 S CB -0.191 63.114 63.200 0.175 0.000 0.803 425 S HN 0.613 nan 8.310 nan 0.000 0.480 426 G N -0.116 108.587 108.800 -0.161 0.000 2.437 426 G HA2 -0.027 3.933 3.960 0.000 0.000 0.212 426 G HA3 -0.027 3.933 3.960 0.000 0.000 0.212 426 G C 1.592 176.291 174.900 -0.335 0.000 1.174 426 G CA 0.670 45.644 45.100 -0.210 0.000 0.811 426 G HN 0.511 nan 8.290 nan 0.000 0.537 427 S N -0.142 115.190 115.700 -0.612 0.000 2.357 427 S HA 0.023 4.493 4.470 0.000 0.000 0.221 427 S C 0.421 174.518 174.600 -0.839 0.000 1.031 427 S CA 0.675 58.347 58.200 -0.881 0.000 0.982 427 S CB -0.244 62.103 63.200 -1.421 0.000 0.853 427 S HN 0.429 nan 8.310 nan 0.000 0.458 428 Y N 0.386 120.657 120.300 -0.048 0.000 2.836 428 Y HA 0.600 5.151 4.550 0.000 0.000 0.359 428 Y C 0.912 176.934 175.900 0.205 0.000 1.060 428 Y CA -0.716 57.437 58.100 0.088 0.000 1.161 428 Y CB 0.015 38.563 38.460 0.146 0.000 1.225 428 Y HN 0.156 nan 8.280 nan 0.000 0.621 429 A N 0.872 123.801 122.820 0.182 0.000 2.209 429 A HA 0.348 4.668 4.320 0.000 0.000 0.212 429 A C 1.285 178.963 177.584 0.156 0.000 1.158 429 A CA 0.944 53.088 52.037 0.179 0.000 0.742 429 A CB -0.309 18.743 19.000 0.087 0.000 0.790 429 A HN 0.666 nan 8.150 nan 0.000 0.472 430 G N -1.437 107.459 108.800 0.159 0.000 2.658 430 G HA2 0.577 4.537 3.960 0.000 0.000 0.292 430 G HA3 0.577 4.537 3.960 0.000 0.000 0.292 430 G C -1.031 173.924 174.900 0.093 0.000 1.320 430 G CA -0.712 44.457 45.100 0.115 0.000 0.933 430 G HN 0.143 nan 8.290 nan 0.000 0.476 431 L N 0.340 121.597 121.223 0.056 0.000 2.342 431 L HA 0.746 5.086 4.340 0.000 0.000 0.271 431 L C -0.047 176.852 176.870 0.049 0.000 1.008 431 L CA -0.941 53.910 54.840 0.019 0.000 0.818 431 L CB 2.313 44.349 42.059 -0.038 0.000 1.296 431 L HN 0.524 nan 8.230 nan 0.000 0.427 432 S N 2.488 118.216 115.700 0.048 0.000 2.776 432 S HA 0.453 4.923 4.470 0.000 0.000 0.284 432 S C -0.914 173.788 174.600 0.170 0.000 1.160 432 S CA -0.563 57.713 58.200 0.127 0.000 1.051 432 S CB 1.041 64.357 63.200 0.194 0.000 1.037 432 S HN 0.439 nan 8.310 nan 0.000 0.485 433 L N 4.128 125.431 121.223 0.134 0.000 2.472 433 L HA 0.671 5.011 4.340 0.000 0.000 0.260 433 L C 0.125 177.029 176.870 0.056 0.000 1.209 433 L CA 0.697 55.597 54.840 0.100 0.000 0.817 433 L CB 1.520 43.659 42.059 0.133 0.000 1.106 433 L HN 0.636 nan 8.230 nan 0.000 0.479 434 S N 1.878 117.527 115.700 -0.084 0.000 2.774 434 S HA 0.720 5.190 4.470 0.000 0.000 0.297 434 S C -0.894 173.650 174.600 -0.093 0.000 1.143 434 S CA -0.210 57.846 58.200 -0.240 0.000 1.090 434 S CB 0.088 62.835 63.200 -0.755 0.000 1.019 434 S HN 0.932 nan 8.310 nan 0.000 0.482 435 S N 3.847 119.530 115.700 -0.028 0.000 2.667 435 S HA 0.632 5.102 4.470 0.000 0.000 0.292 435 S C -0.437 174.100 174.600 -0.105 0.000 1.126 435 S CA -1.096 57.075 58.200 -0.048 0.000 0.881 435 S CB 1.299 64.582 63.200 0.138 0.000 1.132 435 S HN 0.796 nan 8.310 nan 0.000 0.492 436 R N 0.807 121.143 120.500 -0.274 0.000 2.643 436 R HA 0.207 4.547 4.340 0.000 0.000 0.270 436 R C 0.100 176.408 176.300 0.013 0.000 1.061 436 R CA -0.363 55.622 56.100 -0.191 0.000 1.107 436 R CB 0.391 30.478 30.300 -0.354 0.000 0.999 436 R HN 0.806 nan 8.270 nan 0.000 0.460 437 R N 3.045 123.565 120.500 0.033 0.000 2.486 437 R HA -0.107 4.233 4.340 0.000 0.000 0.303 437 R C 0.985 177.382 176.300 0.161 0.000 0.958 437 R CA 0.017 56.167 56.100 0.084 0.000 1.077 437 R CB 0.153 30.479 30.300 0.043 0.000 0.921 437 R HN 0.818 nan 8.270 nan 0.000 0.406 438 C N 3.347 122.759 119.300 0.187 0.000 2.863 438 C HA -0.083 4.377 4.460 0.000 0.000 0.288 438 C C 1.098 176.139 174.990 0.086 0.000 1.289 438 C CA 1.405 60.527 59.018 0.173 0.000 1.720 438 C CB -0.855 26.940 27.740 0.093 0.000 2.153 438 C HN 1.112 nan 8.230 nan 0.000 0.497 439 D N -0.317 120.115 120.400 0.053 0.000 3.061 439 D HA -0.208 4.432 4.640 0.000 0.000 0.220 439 D C -0.258 176.051 176.300 0.015 0.000 1.184 439 D CA 1.555 55.573 54.000 0.030 0.000 0.922 439 D CB -2.648 38.171 40.800 0.031 0.000 1.119 439 D HN 0.745 nan 8.370 nan 0.000 0.400 440 D N -2.094 118.310 120.400 0.007 0.000 3.437 440 D HA 0.065 4.706 4.640 0.000 0.000 0.243 440 D C 0.752 177.049 176.300 -0.004 0.000 1.104 440 D CA 1.116 55.108 54.000 -0.013 0.000 1.009 440 D CB -1.151 39.636 40.800 -0.021 0.000 0.937 440 D HN 0.920 nan 8.370 nan 0.000 0.417 441 V N -2.044 117.873 119.914 0.006 0.000 6.185 441 V HA 0.356 4.477 4.120 0.000 0.000 0.073 441 V C 0.279 176.381 176.094 0.013 0.000 0.962 441 V CA -0.410 61.895 62.300 0.009 0.000 1.197 441 V CB 0.748 32.583 31.823 0.020 0.000 2.307 441 V HN 0.188 nan 8.190 nan 0.000 0.411 442 E N 1.613 121.833 120.200 0.033 0.000 1.999 442 E HA 0.197 4.547 4.350 0.000 0.000 0.296 442 E C 0.353 177.006 176.600 0.088 0.000 1.187 442 E CA -0.146 56.279 56.400 0.041 0.000 1.229 442 E CB -0.425 29.298 29.700 0.038 0.000 1.131 442 E HN 0.542 nan 8.360 nan 0.000 0.478 453 T N -0.545 113.903 114.554 -0.177 0.000 3.064 453 T HA 0.509 4.859 4.350 0.000 0.000 0.367 453 T C -2.384 172.112 174.700 -0.341 0.000 1.202 453 T CA -1.699 60.285 62.100 -0.192 0.000 1.133 453 T CB 1.149 69.968 68.868 -0.082 0.000 1.074 453 T HN 0.207 nan 8.240 nan 0.000 0.519 454 P HA 0.056 nan 4.420 nan 0.000 0.217 454 P C -0.104 176.722 177.300 -0.789 0.000 1.150 454 P CA 0.523 62.952 63.100 -1.119 0.000 0.832 454 P CB -0.077 30.154 31.700 -2.448 0.000 0.787 455 F N 0.268 120.043 119.950 -0.291 0.000 2.404 455 F HA 0.253 4.780 4.527 0.000 0.000 0.359 455 F C 1.727 177.473 175.800 -0.090 0.000 1.134 455 F CA -0.333 57.592 58.000 -0.126 0.000 1.160 455 F CB 0.266 39.253 39.000 -0.023 0.000 1.186 455 F HN -0.219 nan 8.300 nan 0.000 0.526 456 K N 2.543 122.981 120.400 0.063 0.000 2.005 456 K HA -0.004 4.316 4.320 0.000 0.000 0.206 456 K C 0.368 177.072 176.600 0.174 0.000 1.044 456 K CA 1.080 57.410 56.287 0.071 0.000 0.942 456 K CB 0.259 32.774 32.500 0.026 0.000 0.727 456 K HN 0.835 nan 8.250 nan 0.000 0.439 457 H N -3.533 115.600 119.070 0.104 0.000 2.876 457 H HA 0.278 4.834 4.556 0.000 0.000 0.284 457 H C -1.647 173.737 175.328 0.094 0.000 1.445 457 H CA -0.972 55.127 56.048 0.085 0.000 1.141 457 H CB 0.717 30.520 29.762 0.068 0.000 1.816 457 H HN -0.148 nan 8.280 nan 0.000 0.511 458 V N 0.483 120.524 119.914 0.211 0.000 2.604 458 V HA 0.697 4.818 4.120 0.000 0.000 0.305 458 V C -0.002 176.182 176.094 0.150 0.000 1.043 458 V CA -0.264 62.099 62.300 0.105 0.000 0.888 458 V CB 1.152 32.977 31.823 0.004 0.000 0.995 458 V HN 1.005 nan 8.190 nan 0.000 0.429 459 A N 5.192 128.040 122.820 0.045 0.000 2.331 459 A HA 0.852 5.173 4.320 0.000 0.000 0.320 459 A C -0.769 176.737 177.584 -0.130 0.000 1.138 459 A CA -0.608 51.356 52.037 -0.122 0.000 0.790 459 A CB 0.859 19.537 19.000 -0.536 0.000 1.206 459 A HN 0.815 nan 8.150 nan 0.000 0.470 460 L N 2.077 123.218 121.223 -0.137 0.000 2.331 460 L HA 0.471 4.811 4.340 0.000 0.000 0.278 460 L C 0.173 177.061 176.870 0.031 0.000 1.106 460 L CA -0.284 54.530 54.840 -0.045 0.000 0.824 460 L CB 0.445 42.419 42.059 -0.141 0.000 1.142 460 L HN 0.942 nan 8.230 nan 0.000 0.443 461 C N -0.269 119.154 119.300 0.206 0.000 3.291 461 C HA 0.428 4.888 4.460 0.000 0.000 0.316 461 C C 1.495 176.632 174.990 0.245 0.000 1.391 461 C CA -0.757 58.417 59.018 0.260 0.000 1.394 461 C CB 1.425 29.226 27.740 0.102 0.000 1.744 461 C HN 0.776 nan 8.230 nan 0.000 0.461 462 S N -0.428 115.359 115.700 0.145 0.000 2.399 462 S HA 0.060 4.530 4.470 0.000 0.000 0.231 462 S C 0.481 175.110 174.600 0.048 0.000 1.022 462 S CA 1.606 59.822 58.200 0.027 0.000 0.983 462 S CB -0.256 62.936 63.200 -0.014 0.000 0.803 462 S HN 1.444 nan 8.310 nan 0.000 0.480 463 V N -0.564 119.395 119.914 0.075 0.000 3.036 463 V HA 0.597 4.717 4.120 0.000 0.000 0.280 463 V C -0.581 175.563 176.094 0.084 0.000 1.497 463 V CA -0.429 61.914 62.300 0.072 0.000 0.982 463 V CB 1.335 33.188 31.823 0.050 0.000 1.171 463 V HN 0.208 nan 8.190 nan 0.000 0.444 464 G N 3.731 112.583 108.800 0.087 0.000 2.477 464 G HA2 0.524 4.484 3.960 0.000 0.000 0.304 464 G HA3 0.524 4.484 3.960 0.000 0.000 0.304 464 G C 0.309 175.259 174.900 0.082 0.000 1.175 464 G CA -0.566 44.590 45.100 0.093 0.000 0.907 464 G HN 0.927 nan 8.290 nan 0.000 0.509 465 R N -0.520 120.033 120.500 0.089 0.000 2.153 465 R HA 0.040 4.380 4.340 0.000 0.000 0.218 465 R C 0.709 177.044 176.300 0.059 0.000 1.072 465 R CA 0.561 56.702 56.100 0.069 0.000 0.990 465 R CB 0.082 30.426 30.300 0.074 0.000 0.889 465 R HN 0.328 nan 8.270 nan 0.000 0.452 466 R N 1.669 122.213 120.500 0.073 0.000 2.265 466 R HA 0.232 4.572 4.340 0.000 0.000 0.319 466 R C -0.209 176.137 176.300 0.077 0.000 1.006 466 R CA -0.693 55.449 56.100 0.070 0.000 0.880 466 R CB 1.137 31.486 30.300 0.081 0.000 1.077 466 R HN -0.073 nan 8.270 nan 0.000 0.454 467 R N 0.788 121.332 120.500 0.073 0.000 2.590 467 R HA 0.091 4.431 4.340 0.000 0.000 0.274 467 R C 1.090 177.472 176.300 0.137 0.000 1.061 467 R CA 0.803 56.977 56.100 0.123 0.000 1.081 467 R CB 0.687 31.067 30.300 0.134 0.000 0.984 467 R HN 1.045 nan 8.270 nan 0.000 0.448 468 G N 0.815 109.714 108.800 0.164 0.000 2.175 468 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 468 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 468 G C 0.622 175.632 174.900 0.183 0.000 0.982 468 G CA 0.519 45.694 45.100 0.124 0.000 0.641 468 G HN 0.638 nan 8.290 nan 0.000 0.527 469 T N -0.526 114.120 114.554 0.155 0.000 3.434 469 T HA 0.520 4.870 4.350 0.000 0.000 0.249 469 T C 1.002 175.781 174.700 0.132 0.000 1.050 469 T CA 0.396 62.583 62.100 0.145 0.000 0.952 469 T CB 0.316 69.247 68.868 0.105 0.000 1.046 469 T HN 1.143 nan 8.240 nan 0.000 0.590 470 L N 2.313 123.632 121.223 0.161 0.000 2.525 470 L HA 0.502 4.842 4.340 0.000 0.000 0.278 470 L C 0.162 177.104 176.870 0.120 0.000 1.218 470 L CA -0.349 54.569 54.840 0.131 0.000 0.878 470 L CB -0.275 41.852 42.059 0.114 0.000 1.127 470 L HN 0.347 nan 8.230 nan 0.000 0.492 471 A N 5.518 128.378 122.820 0.066 0.000 2.292 471 A HA 0.676 4.996 4.320 0.000 0.000 0.319 471 A C -0.812 176.721 177.584 -0.086 0.000 1.206 471 A CA -0.581 51.419 52.037 -0.061 0.000 0.835 471 A CB 0.934 19.851 19.000 -0.139 0.000 1.164 471 A HN 0.597 nan 8.150 nan 0.000 0.505 472 V N 3.524 123.382 119.914 -0.093 0.000 2.384 472 V HA 0.361 4.481 4.120 0.000 0.000 0.287 472 V C -1.091 174.971 176.094 -0.055 0.000 1.020 472 V CA -0.292 62.017 62.300 0.014 0.000 0.850 472 V CB 0.734 32.609 31.823 0.085 0.000 0.987 472 V HN 0.789 nan 8.190 nan 0.000 0.436 473 Y N 2.486 122.946 120.300 0.267 0.000 2.387 473 Y HA 0.845 5.395 4.550 0.000 0.000 0.336 473 Y C 0.750 176.890 175.900 0.401 0.000 1.067 473 Y CA -0.290 57.964 58.100 0.257 0.000 1.114 473 Y CB 2.330 40.882 38.460 0.153 0.000 1.208 473 Y HN 0.771 nan 8.280 nan 0.000 0.458 474 G N 1.230 110.323 108.800 0.488 0.000 2.576 474 G HA2 0.306 4.266 3.960 0.000 0.000 0.290 474 G HA3 0.306 4.266 3.960 0.000 0.000 0.290 474 G C -0.462 174.590 174.900 0.254 0.000 1.442 474 G CA -0.880 44.454 45.100 0.390 0.000 0.792 474 G HN 0.361 nan 8.290 nan 0.000 0.491 475 R N -0.493 120.053 120.500 0.077 0.000 2.275 475 R HA 0.144 4.484 4.340 0.000 0.000 0.199 475 R C -0.230 176.205 176.300 0.225 0.000 0.989 475 R CA 0.349 56.532 56.100 0.138 0.000 1.016 475 R CB 0.012 30.307 30.300 -0.008 0.000 0.918 475 R HN 0.603 nan 8.270 nan 0.000 0.473 476 D N -0.269 120.191 120.400 0.100 0.000 2.629 476 D HA 0.202 4.842 4.640 0.000 0.000 0.250 476 D C -1.740 174.422 176.300 -0.229 0.000 1.126 476 D CA -2.162 51.776 54.000 -0.104 0.000 0.852 476 D CB 2.214 43.011 40.800 -0.005 0.000 1.335 476 D HN -0.223 nan 8.370 nan 0.000 0.518 477 P HA -0.188 nan 4.420 nan 0.000 0.215 477 P C 0.795 177.853 177.300 -0.403 0.000 1.153 477 P CA 1.094 63.669 63.100 -0.875 0.000 0.853 477 P CB 0.459 31.030 31.700 -1.883 0.000 0.788 478 E N -0.700 119.363 120.200 -0.228 0.000 2.051 478 E HA -0.190 4.160 4.350 0.000 0.000 0.192 478 E C 1.983 178.630 176.600 0.077 0.000 0.991 478 E CA 1.056 57.464 56.400 0.013 0.000 0.799 478 E CB -1.155 28.608 29.700 0.105 0.000 0.748 478 E HN 0.373 nan 8.360 nan 0.000 0.449 479 W N 1.738 123.009 121.300 -0.049 0.000 2.342 479 W HA -0.220 4.440 4.660 0.000 0.000 0.297 479 W C 2.055 178.602 176.519 0.047 0.000 1.213 479 W CA 1.554 58.904 57.345 0.007 0.000 1.251 479 W CB -0.094 29.378 29.460 0.022 0.000 1.136 479 W HN -0.167 nan 8.180 nan 0.000 0.526 480 V N 0.069 120.122 119.914 0.232 0.000 2.244 480 V HA -0.342 3.779 4.120 0.000 0.000 0.244 480 V C 2.230 178.404 176.094 0.133 0.000 1.042 480 V CA 2.556 64.952 62.300 0.160 0.000 1.006 480 V CB -1.519 30.428 31.823 0.205 0.000 0.641 480 V HN 0.151 nan 8.190 nan 0.000 0.446 481 T N -0.677 113.927 114.554 0.084 0.000 2.803 481 T HA -0.233 4.117 4.350 0.000 0.000 0.269 481 T C 1.888 176.611 174.700 0.038 0.000 1.052 481 T CA 1.202 63.325 62.100 0.037 0.000 1.136 481 T CB -0.302 68.520 68.868 -0.077 0.000 0.864 481 T HN 0.350 nan 8.240 nan 0.000 0.467 482 Q N 0.494 120.261 119.800 -0.055 0.000 2.364 482 Q HA 0.048 4.388 4.340 0.000 0.000 0.209 482 Q C 2.211 178.102 176.000 -0.182 0.000 0.977 482 Q CA 0.685 56.412 55.803 -0.126 0.000 0.885 482 Q CB -0.153 28.473 28.738 -0.187 0.000 0.941 482 Q HN 0.352 nan 8.270 nan 0.000 0.464 483 R N -0.503 119.877 120.500 -0.201 0.000 2.236 483 R HA 0.041 4.381 4.340 0.000 0.000 0.208 483 R C 0.021 176.152 176.300 -0.281 0.000 1.036 483 R CA 0.179 56.065 56.100 -0.356 0.000 1.001 483 R CB -0.110 29.864 30.300 -0.543 0.000 0.896 483 R HN 0.111 nan 8.270 nan 0.000 0.464 484 F N 1.094 120.973 119.950 -0.118 0.000 2.334 484 F HA 0.318 4.845 4.527 0.000 0.000 0.367 484 F C -1.324 174.444 175.800 -0.053 0.000 1.115 484 F CA -2.904 55.072 58.000 -0.039 0.000 1.116 484 F CB 1.329 40.330 39.000 0.001 0.000 1.230 484 F HN -0.177 nan 8.300 nan 0.000 0.484 485 P HA -0.183 nan 4.420 nan 0.000 0.216 485 P C 1.202 178.541 177.300 0.066 0.000 1.153 485 P CA 1.442 64.569 63.100 0.045 0.000 0.858 485 P CB 0.314 32.022 31.700 0.014 0.000 0.789 486 D N -0.375 120.103 120.400 0.129 0.000 2.158 486 D HA -0.110 4.530 4.640 0.000 0.000 0.197 486 D C 0.909 177.251 176.300 0.071 0.000 0.995 486 D CA 0.743 54.816 54.000 0.122 0.000 0.846 486 D CB -0.566 40.366 40.800 0.220 0.000 0.941 486 D HN 0.212 nan 8.370 nan 0.000 0.456 487 L N 1.611 122.850 121.223 0.026 0.000 2.525 487 L HA 0.009 4.349 4.340 0.000 0.000 0.278 487 L C 1.384 178.212 176.870 -0.070 0.000 1.218 487 L CA -0.005 54.769 54.840 -0.110 0.000 0.878 487 L CB 0.417 42.301 42.059 -0.291 0.000 1.127 487 L HN 0.076 nan 8.230 nan 0.000 0.492 488 T N -0.430 114.081 114.554 -0.071 0.000 2.880 488 T HA 0.521 4.871 4.350 0.000 0.000 0.279 488 T C 0.989 175.655 174.700 -0.055 0.000 0.990 488 T CA -0.179 61.894 62.100 -0.045 0.000 0.938 488 T CB 1.572 70.423 68.868 -0.028 0.000 1.206 488 T HN 0.558 nan 8.240 nan 0.000 0.573 489 A N 0.107 122.905 122.820 -0.036 0.000 1.930 489 A HA 0.369 4.689 4.320 0.000 0.000 0.215 489 A C 2.587 180.150 177.584 -0.035 0.000 1.176 489 A CA 1.369 53.388 52.037 -0.031 0.000 0.632 489 A CB -1.504 17.484 19.000 -0.019 0.000 0.819 489 A HN 1.194 nan 8.150 nan 0.000 0.445 490 A N 0.042 122.843 122.820 -0.032 0.000 1.972 490 A HA -0.163 4.157 4.320 0.000 0.000 0.219 490 A C 1.721 179.281 177.584 -0.041 0.000 1.169 490 A CA 1.912 53.931 52.037 -0.030 0.000 0.635 490 A CB -0.445 18.543 19.000 -0.021 0.000 0.810 490 A HN 0.450 nan 8.150 nan 0.000 0.446 491 D N -0.817 119.547 120.400 -0.060 0.000 2.091 491 D HA -0.083 4.557 4.640 0.000 0.000 0.199 491 D C 2.077 178.309 176.300 -0.112 0.000 0.980 491 D CA 1.074 55.017 54.000 -0.095 0.000 0.831 491 D CB -0.343 40.371 40.800 -0.144 0.000 0.987 491 D HN 0.420 nan 8.370 nan 0.000 0.460 492 R N 0.411 120.844 120.500 -0.111 0.000 2.193 492 R HA -0.131 4.209 4.340 0.000 0.000 0.229 492 R C 1.054 177.352 176.300 -0.004 0.000 1.110 492 R CA 1.232 57.291 56.100 -0.068 0.000 0.988 492 R CB 0.108 30.378 30.300 -0.050 0.000 0.871 492 R HN 0.068 nan 8.270 nan 0.000 0.458 493 D N -1.491 118.891 120.400 -0.030 0.000 2.137 493 D HA -0.013 4.627 4.640 0.000 0.000 0.202 493 D C 1.686 177.954 176.300 -0.053 0.000 0.970 493 D CA 1.324 55.301 54.000 -0.038 0.000 0.837 493 D CB -0.143 40.633 40.800 -0.039 0.000 0.981 493 D HN 0.364 nan 8.370 nan 0.000 0.475 494 G N 0.207 108.982 108.800 -0.040 0.000 2.422 494 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 494 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 494 G C 1.530 176.418 174.900 -0.018 0.000 1.140 494 G CA 0.367 45.446 45.100 -0.034 0.000 0.775 494 G HN 0.205 nan 8.290 nan 0.000 0.545 495 L N -0.357 120.878 121.223 0.020 0.000 2.023 495 L HA 0.056 4.396 4.340 0.000 0.000 0.205 495 L C 2.846 179.755 176.870 0.066 0.000 1.073 495 L CA 1.113 56.037 54.840 0.140 0.000 0.745 495 L CB -0.457 41.725 42.059 0.204 0.000 0.900 495 L HN 0.137 nan 8.230 nan 0.000 0.435 496 R N 0.671 121.153 120.500 -0.030 0.000 2.170 496 R HA -0.216 4.124 4.340 0.000 0.000 0.242 496 R C 2.141 177.935 176.300 -0.844 0.000 1.145 496 R CA 1.454 57.156 56.100 -0.663 0.000 0.984 496 R CB -0.188 29.961 30.300 -0.253 0.000 0.869 496 R HN 0.385 nan 8.270 nan 0.000 0.455 497 A N 0.454 123.039 122.820 -0.392 0.000 1.929 497 A HA -0.150 4.170 4.320 0.000 0.000 0.216 497 A C 1.969 179.403 177.584 -0.249 0.000 1.176 497 A CA 1.113 52.978 52.037 -0.286 0.000 0.628 497 A CB -0.201 18.708 19.000 -0.152 0.000 0.816 497 A HN 0.505 nan 8.150 nan 0.000 0.444 498 Q N -0.655 119.036 119.800 -0.181 0.000 2.033 498 Q HA -0.102 4.238 4.340 0.000 0.000 0.196 498 Q C 1.930 177.942 176.000 0.019 0.000 0.970 498 Q CA 1.262 57.039 55.803 -0.043 0.000 0.828 498 Q CB -0.396 28.375 28.738 0.055 0.000 0.895 498 Q HN 1.046 nan 8.270 nan 0.000 0.440 499 W N 1.440 122.769 121.300 0.049 0.000 3.096 499 W HA 0.152 4.812 4.660 0.000 0.000 0.241 499 W C 0.164 176.728 176.519 0.075 0.000 1.316 499 W CA -0.156 57.236 57.345 0.079 0.000 1.520 499 W CB -0.190 29.314 29.460 0.074 0.000 1.128 499 W HN 0.135 nan 8.180 nan 0.000 0.707 510 S N -1.003 114.696 115.700 -0.001 0.000 3.787 510 S HA 0.291 4.761 4.470 0.000 0.000 0.321 510 S C 0.917 175.523 174.600 0.011 0.000 1.119 510 S CA 1.715 59.917 58.200 0.004 0.000 0.918 510 S CB -1.582 61.619 63.200 0.001 0.000 0.913 510 S HN 2.807 nan 8.310 nan 0.000 0.506 511 G N 0.422 109.233 108.800 0.017 0.000 2.334 511 G HA2 0.314 4.274 3.960 0.000 0.000 0.249 511 G HA3 0.314 4.274 3.960 0.000 0.000 0.249 511 G C -2.229 172.693 174.900 0.038 0.000 1.327 511 G CA -0.099 45.017 45.100 0.025 0.000 0.979 511 G HN 0.265 nan 8.290 nan 0.000 0.471 512 D N 1.602 122.032 120.400 0.050 0.000 2.373 512 D HA 0.488 5.128 4.640 0.000 0.000 0.227 512 D C -0.712 175.643 176.300 0.091 0.000 1.091 512 D CA -1.737 52.309 54.000 0.077 0.000 0.840 512 D CB 1.873 42.726 40.800 0.088 0.000 1.060 512 D HN 0.108 nan 8.370 nan 0.000 0.502 513 P HA -0.077 nan 4.420 nan 0.000 0.228 513 P C 0.536 177.882 177.300 0.077 0.000 1.151 513 P CA -0.002 63.137 63.100 0.065 0.000 0.770 513 P CB -0.003 31.728 31.700 0.051 0.000 0.786 514 F N 2.577 122.522 119.950 -0.007 0.000 2.462 514 F HA 0.158 4.686 4.527 0.000 0.000 0.360 514 F C 1.123 176.931 175.800 0.013 0.000 1.134 514 F CA -0.439 57.559 58.000 -0.002 0.000 1.148 514 F CB 0.397 39.420 39.000 0.038 0.000 1.147 514 F HN -0.293 nan 8.300 nan 0.000 0.550 515 R N 4.400 124.684 120.500 -0.360 0.000 3.130 515 R HA 0.202 4.542 4.340 0.000 0.000 0.348 515 R C -0.195 175.914 176.300 -0.318 0.000 1.241 515 R CA -0.084 55.888 56.100 -0.214 0.000 1.141 515 R CB 0.521 30.736 30.300 -0.142 0.000 1.453 515 R HN 0.602 nan 8.270 nan 0.000 0.590 516 S N 0.452 115.839 115.700 -0.522 0.000 2.998 516 S HA 0.561 5.031 4.470 0.000 0.000 0.321 516 S C -1.610 173.150 174.600 0.266 0.000 1.171 516 S CA -0.450 57.586 58.200 -0.272 0.000 0.882 516 S CB 1.418 64.296 63.200 -0.537 0.000 1.301 516 S HN 0.383 nan 8.310 nan 0.000 0.629 517 D N -0.674 119.948 120.400 0.369 0.000 2.851 517 D HA 0.288 4.928 4.640 0.000 0.000 0.339 517 D C 0.879 177.334 176.300 0.258 0.000 1.347 517 D CA 0.296 54.523 54.000 0.378 0.000 0.888 517 D CB 0.140 41.101 40.800 0.269 0.000 1.431 517 D HN 0.495 nan 8.370 nan 0.000 0.509 518 S N -0.975 114.751 115.700 0.044 0.000 2.370 518 S HA -0.239 4.231 4.470 0.000 0.000 0.226 518 S C 1.872 176.421 174.600 -0.084 0.000 1.033 518 S CA 1.082 59.225 58.200 -0.095 0.000 1.011 518 S CB -1.128 61.887 63.200 -0.309 0.000 0.852 518 S HN 0.509 nan 8.310 nan 0.000 0.457 519 Y N 2.728 123.087 120.300 0.098 0.000 2.165 519 Y HA 0.039 4.589 4.550 0.000 0.000 0.286 519 Y C 2.985 178.945 175.900 0.100 0.000 1.155 519 Y CA 0.702 58.852 58.100 0.083 0.000 1.164 519 Y CB -1.303 37.195 38.460 0.063 0.000 0.978 519 Y HN 0.415 nan 8.280 nan 0.000 0.513 520 G N -0.149 108.803 108.800 0.253 0.000 2.404 520 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 520 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 520 G C 1.694 176.714 174.900 0.200 0.000 1.174 520 G CA 1.003 46.220 45.100 0.195 0.000 0.780 520 G HN 0.348 nan 8.290 nan 0.000 0.537 521 L N -0.011 121.358 121.223 0.243 0.000 2.042 521 L HA -0.032 4.308 4.340 0.000 0.000 0.210 521 L C 2.796 179.791 176.870 0.209 0.000 1.076 521 L CA 0.602 55.611 54.840 0.281 0.000 0.749 521 L CB -0.430 41.836 42.059 0.345 0.000 0.893 521 L HN 0.170 nan 8.230 nan 0.000 0.432 522 L N -0.214 121.105 121.223 0.159 0.000 2.012 522 L HA -0.183 4.157 4.340 0.000 0.000 0.210 522 L C 2.489 179.437 176.870 0.131 0.000 1.073 522 L CA 1.862 56.777 54.840 0.125 0.000 0.748 522 L CB -0.870 41.247 42.059 0.096 0.000 0.891 522 L HN 0.353 nan 8.230 nan 0.000 0.431 523 G N -0.173 108.714 108.800 0.146 0.000 2.491 523 G HA2 -0.417 3.543 3.960 0.000 0.000 0.218 523 G HA3 -0.417 3.543 3.960 0.000 0.000 0.218 523 G C 1.265 176.240 174.900 0.125 0.000 1.180 523 G CA 1.167 46.345 45.100 0.130 0.000 0.774 523 G HN 0.482 nan 8.290 nan 0.000 0.562 524 N N 0.755 119.539 118.700 0.140 0.000 2.364 524 N HA -0.138 4.602 4.740 0.000 0.000 0.183 524 N C 2.338 177.925 175.510 0.128 0.000 1.022 524 N CA 1.720 54.856 53.050 0.143 0.000 0.883 524 N CB -0.171 38.423 38.487 0.179 0.000 0.965 524 N HN 0.350 nan 8.380 nan 0.000 0.438 525 S N -1.033 114.735 115.700 0.114 0.000 2.368 525 S HA -0.100 4.370 4.470 0.000 0.000 0.224 525 S C 2.069 176.707 174.600 0.064 0.000 1.029 525 S CA 1.110 59.349 58.200 0.066 0.000 0.988 525 S CB -0.921 62.311 63.200 0.054 0.000 0.838 525 S HN 0.149 nan 8.310 nan 0.000 0.462 526 V N 2.551 122.525 119.914 0.100 0.000 2.407 526 V HA -0.164 3.956 4.120 0.000 0.000 0.248 526 V C 1.915 178.131 176.094 0.203 0.000 1.055 526 V CA 2.529 64.915 62.300 0.143 0.000 1.049 526 V CB -0.944 30.976 31.823 0.162 0.000 0.662 526 V HN 0.416 nan 8.190 nan 0.000 0.455 527 D N 0.723 121.221 120.400 0.164 0.000 2.117 527 D HA -0.130 4.510 4.640 0.000 0.000 0.197 527 D C 2.255 178.644 176.300 0.148 0.000 0.987 527 D CA 1.719 55.822 54.000 0.173 0.000 0.829 527 D CB -0.520 40.358 40.800 0.129 0.000 0.961 527 D HN 0.561 nan 8.370 nan 0.000 0.460 528 A N 0.933 123.805 122.820 0.086 0.000 1.908 528 A HA -0.148 4.172 4.320 0.000 0.000 0.218 528 A C 2.367 179.935 177.584 -0.028 0.000 1.181 528 A CA 0.942 52.998 52.037 0.031 0.000 0.627 528 A CB -0.907 18.089 19.000 -0.008 0.000 0.818 528 A HN 0.237 nan 8.150 nan 0.000 0.445 529 L N -2.184 118.989 121.223 -0.083 0.000 2.263 529 L HA -0.211 4.129 4.340 0.000 0.000 0.216 529 L C 1.461 178.018 176.870 -0.522 0.000 1.111 529 L CA 1.114 55.773 54.840 -0.302 0.000 0.773 529 L CB -0.387 41.437 42.059 -0.393 0.000 0.906 529 L HN 0.538 nan 8.230 nan 0.000 0.439 530 Y N -1.013 119.297 120.300 0.016 0.000 2.571 530 Y HA 0.300 4.851 4.550 0.000 0.000 0.275 530 Y C 0.741 176.652 175.900 0.019 0.000 1.179 530 Y CA -0.692 57.418 58.100 0.017 0.000 1.242 530 Y CB -0.050 38.421 38.460 0.019 0.000 1.126 530 Y HN -0.014 nan 8.280 nan 0.000 0.524 531 I N 1.787 122.397 120.570 0.066 0.000 2.529 531 I HA 0.114 4.284 4.170 0.000 0.000 0.284 531 I C 0.255 176.392 176.117 0.034 0.000 1.082 531 I CA -0.498 60.837 61.300 0.059 0.000 1.406 531 I CB 0.518 38.543 38.000 0.042 0.000 1.405 531 I HN -0.027 nan 8.210 nan 0.000 0.548 532 R N 4.859 125.383 120.500 0.040 0.000 2.441 532 R HA 0.158 4.498 4.340 0.000 0.000 0.284 532 R C 0.282 176.588 176.300 0.010 0.000 1.070 532 R CA -0.346 55.770 56.100 0.026 0.000 1.047 532 R CB 0.335 30.654 30.300 0.030 0.000 1.016 532 R HN 0.641 nan 8.270 nan 0.000 0.477 533 E N 0.258 120.459 120.200 0.002 0.000 2.604 533 E HA -0.341 4.009 4.350 0.000 0.000 0.255 533 E C 1.133 177.733 176.600 -0.000 0.000 1.164 533 E CA 1.046 57.445 56.400 -0.002 0.000 0.737 533 E CB -0.753 28.942 29.700 -0.008 0.000 1.317 533 E HN 0.588 nan 8.360 nan 0.000 0.417 534 R N 0.609 121.107 120.500 -0.003 0.000 2.122 534 R HA -0.240 4.100 4.340 0.000 0.000 0.236 534 R C 1.998 178.302 176.300 0.006 0.000 1.129 534 R CA 2.131 58.231 56.100 0.001 0.000 0.925 534 R CB -0.210 30.081 30.300 -0.015 0.000 0.850 534 R HN 0.239 nan 8.270 nan 0.000 0.431 535 L N 0.645 121.866 121.223 -0.003 0.000 1.989 535 L HA -0.087 4.254 4.340 0.000 0.000 0.211 535 L C -0.804 176.080 176.870 0.024 0.000 1.071 535 L CA 1.929 56.772 54.840 0.005 0.000 0.749 535 L CB -1.405 40.651 42.059 -0.006 0.000 0.890 535 L HN 0.198 nan 8.230 nan 0.000 0.431 536 P HA -0.202 nan 4.420 nan 0.000 0.216 536 P C 1.584 178.925 177.300 0.068 0.000 1.153 536 P CA 1.566 64.690 63.100 0.039 0.000 0.858 536 P CB 0.023 31.736 31.700 0.021 0.000 0.789 537 K N -1.048 119.378 120.400 0.045 0.000 2.002 537 K HA -0.133 4.187 4.320 0.000 0.000 0.209 537 K C 1.945 178.619 176.600 0.124 0.000 1.048 537 K CA 1.143 57.465 56.287 0.059 0.000 0.930 537 K CB -0.909 31.604 32.500 0.022 0.000 0.714 537 K HN 0.017 nan 8.250 nan 0.000 0.438 538 L N 1.663 122.936 121.223 0.084 0.000 2.043 538 L HA -0.212 4.128 4.340 0.000 0.000 0.212 538 L C 2.227 179.148 176.870 0.085 0.000 1.075 538 L CA 1.687 56.575 54.840 0.081 0.000 0.752 538 L CB -0.780 41.310 42.059 0.050 0.000 0.891 538 L HN 0.173 nan 8.230 nan 0.000 0.432 539 R N -2.236 118.311 120.500 0.079 0.000 2.081 539 R HA -0.225 4.115 4.340 0.000 0.000 0.235 539 R C 2.240 178.587 176.300 0.079 0.000 1.131 539 R CA 1.538 57.674 56.100 0.061 0.000 0.960 539 R CB -0.711 29.620 30.300 0.051 0.000 0.856 539 R HN 0.337 nan 8.270 nan 0.000 0.436 540 Y N 2.510 122.812 120.300 0.003 0.000 2.097 540 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 540 Y C 1.771 177.674 175.900 0.005 0.000 1.152 540 Y CA 1.880 59.981 58.100 0.003 0.000 1.136 540 Y CB -0.192 38.271 38.460 0.005 0.000 0.975 540 Y HN 0.000 nan 8.280 nan 0.000 0.498 541 D N 0.297 120.833 120.400 0.227 0.000 2.133 541 D HA -0.225 4.415 4.640 0.000 0.000 0.195 541 D C 2.067 178.381 176.300 0.024 0.000 0.997 541 D CA 1.693 55.775 54.000 0.136 0.000 0.840 541 D CB -0.404 40.486 40.800 0.151 0.000 0.947 541 D HN 0.382 nan 8.370 nan 0.000 0.452 542 K N 0.243 120.651 120.400 0.012 0.000 2.063 542 K HA -0.189 4.131 4.320 0.000 0.000 0.208 542 K C 2.040 178.595 176.600 -0.074 0.000 1.048 542 K CA 1.172 57.442 56.287 -0.029 0.000 0.928 542 K CB 0.090 32.580 32.500 -0.018 0.000 0.713 542 K HN -0.012 nan 8.250 nan 0.000 0.442 543 Q N 0.883 120.619 119.800 -0.108 0.000 2.083 543 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 543 Q C 2.028 177.914 176.000 -0.189 0.000 0.969 543 Q CA 0.925 56.638 55.803 -0.149 0.000 0.838 543 Q CB -0.202 28.431 28.738 -0.175 0.000 0.900 543 Q HN 0.402 nan 8.270 nan 0.000 0.436 544 L N 0.753 121.815 121.223 -0.269 0.000 2.083 544 L HA -0.080 4.260 4.340 0.000 0.000 0.209 544 L C 1.774 178.572 176.870 -0.121 0.000 1.083 544 L CA 1.262 55.951 54.840 -0.252 0.000 0.752 544 L CB -0.337 41.537 42.059 -0.308 0.000 0.899 544 L HN 0.076 nan 8.230 nan 0.000 0.433 545 V N 0.083 119.969 119.914 -0.048 0.000 3.649 545 V HA 0.196 4.316 4.120 0.000 0.000 0.275 545 V C 1.639 177.751 176.094 0.030 0.000 1.281 545 V CA 0.710 63.051 62.300 0.069 0.000 1.143 545 V CB -0.612 31.353 31.823 0.236 0.000 0.892 545 V HN 0.684 nan 8.190 nan 0.000 0.441 546 G N 0.763 109.535 108.800 -0.047 0.000 2.203 546 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 546 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 546 G C 0.680 175.512 174.900 -0.114 0.000 1.012 546 G CA 0.610 45.670 45.100 -0.066 0.000 0.749 546 G HN 0.456 nan 8.290 nan 0.000 0.512 547 V N -0.128 119.687 119.914 -0.164 0.000 3.573 547 V HA -0.001 4.119 4.120 0.000 0.000 0.270 547 V C 2.538 178.537 176.094 -0.158 0.000 1.221 547 V CA 2.175 64.329 62.300 -0.243 0.000 1.163 547 V CB 0.250 31.858 31.823 -0.358 0.000 0.847 547 V HN 0.585 nan 8.190 nan 0.000 0.468 548 T N -0.354 114.133 114.554 -0.112 0.000 2.777 548 T HA -0.146 4.204 4.350 0.000 0.000 0.266 548 T C 1.901 176.554 174.700 -0.078 0.000 1.040 548 T CA 1.469 63.520 62.100 -0.082 0.000 1.141 548 T CB 0.007 68.834 68.868 -0.068 0.000 0.868 548 T HN 0.455 nan 8.240 nan 0.000 0.444 549 E N 1.275 121.426 120.200 -0.081 0.000 2.012 549 E HA -0.021 4.329 4.350 0.000 0.000 0.197 549 E C 1.319 177.870 176.600 -0.081 0.000 1.007 549 E CA 0.914 57.271 56.400 -0.071 0.000 0.816 549 E CB -0.301 29.359 29.700 -0.065 0.000 0.762 549 E HN 0.445 nan 8.360 nan 0.000 0.451 550 R N 1.483 121.917 120.500 -0.110 0.000 2.863 550 R HA 0.115 4.455 4.340 0.000 0.000 0.273 550 R C 0.558 176.784 176.300 -0.124 0.000 1.057 550 R CA 0.100 56.122 56.100 -0.130 0.000 1.191 550 R CB 0.069 30.252 30.300 -0.195 0.000 1.104 550 R HN 0.061 nan 8.270 nan 0.000 0.519 551 E N 0.301 120.435 120.200 -0.111 0.000 2.191 551 E HA 0.393 4.743 4.350 0.000 0.000 0.274 551 E C -0.521 176.023 176.600 -0.093 0.000 0.948 551 E CA -0.344 56.007 56.400 -0.083 0.000 0.802 551 E CB 1.639 31.312 29.700 -0.046 0.000 1.137 551 E HN 0.695 nan 8.360 nan 0.000 0.397 552 S N 1.134 116.789 115.700 -0.074 0.000 2.703 552 S HA 0.287 4.757 4.470 0.000 0.000 0.273 552 S C -0.262 174.322 174.600 -0.026 0.000 1.178 552 S CA -0.614 57.584 58.200 -0.003 0.000 0.838 552 S CB -0.047 63.128 63.200 -0.041 0.000 1.178 552 S HN 0.366 nan 8.310 nan 0.000 0.494 553 Y N 0.592 121.046 120.300 0.258 0.000 2.529 553 Y HA 0.301 4.851 4.550 0.000 0.000 0.290 553 Y C 1.101 177.077 175.900 0.126 0.000 1.177 553 Y CA -0.136 58.071 58.100 0.178 0.000 1.305 553 Y CB -0.277 38.303 38.460 0.200 0.000 1.047 553 Y HN 0.404 nan 8.280 nan 0.000 0.522 554 V N 1.928 121.971 119.914 0.216 0.000 2.720 554 V HA -0.149 3.971 4.120 0.000 0.000 0.307 554 V C 1.097 177.248 176.094 0.095 0.000 1.071 554 V CA 0.503 62.886 62.300 0.140 0.000 1.199 554 V CB 0.813 32.674 31.823 0.063 0.000 0.900 554 V HN 0.296 nan 8.190 nan 0.000 0.494 555 K N 2.740 123.184 120.400 0.074 0.000 2.360 555 K HA 0.338 4.658 4.320 0.000 0.000 0.196 555 K C 0.724 177.335 176.600 0.019 0.000 1.049 555 K CA 0.457 56.768 56.287 0.040 0.000 1.049 555 K CB 0.565 33.076 32.500 0.018 0.000 0.881 555 K HN 0.731 nan 8.250 nan 0.000 0.542 556 A N 0.000 122.833 122.820 0.022 0.000 2.254 556 A HA 0.000 4.320 4.320 0.000 0.000 0.244 556 A CA 0.000 52.046 52.037 0.015 0.000 0.836 556 A CB 0.000 19.015 19.000 0.024 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486