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 1kzz_1_A DATA FIRST_RESID 313 DATA SEQUENCE NTGLLESQLS RHDQMLSVHD IRLADMDLRF QVLETASYNG VLIWKIRDYK DATA SEQUENCE RRKQEAVMGK TLSLYSQPFY TGYFGYKMCA RVYLNGDGMG KGTHLSLFFV DATA SEQUENCE IMRGEYDALL PWPFKQKVTL MLMDQGSSRR HLGDAFKPDP NSSSFKKPTG DATA SEQUENCE EMNIASGCPV FVAQTVLENG TYIKDDTIFI KVIVDTSDLP DP 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 313 N HA 0.000 nan 4.740 nan 0.000 0.220 313 N C 0.000 175.502 175.510 -0.013 0.000 1.280 313 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 313 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 314 T N 1.925 116.473 114.554 -0.011 0.000 3.699 314 T HA 0.161 4.509 4.350 -0.003 0.000 0.257 314 T C 0.974 175.666 174.700 -0.013 0.000 1.155 314 T CA 1.571 63.664 62.100 -0.011 0.000 0.987 314 T CB -0.666 68.196 68.868 -0.009 0.000 1.028 314 T HN 0.649 nan 8.240 nan 0.000 0.583 315 G N -0.655 108.135 108.800 -0.016 0.000 2.371 315 G HA2 0.147 4.105 3.960 -0.003 0.000 0.177 315 G HA3 0.147 4.105 3.960 -0.003 0.000 0.177 315 G C 1.033 175.920 174.900 -0.023 0.000 1.427 315 G CA -0.115 44.974 45.100 -0.017 0.000 0.739 315 G HN 0.470 nan 8.290 nan 0.000 1.033 316 L N 0.352 121.561 121.223 -0.023 0.000 2.068 316 L HA 0.213 4.551 4.340 -0.003 0.000 0.204 316 L C 2.599 179.444 176.870 -0.040 0.000 1.076 316 L CA 0.685 55.508 54.840 -0.028 0.000 0.753 316 L CB -0.087 41.958 42.059 -0.023 0.000 0.910 316 L HN 0.131 nan 8.230 nan 0.000 0.439 317 L N 0.088 121.289 121.223 -0.038 0.000 2.127 317 L HA -0.250 4.088 4.340 -0.003 0.000 0.211 317 L C 2.487 179.321 176.870 -0.060 0.000 1.089 317 L CA 1.592 56.402 54.840 -0.049 0.000 0.757 317 L CB -0.685 41.353 42.059 -0.034 0.000 0.899 317 L HN 0.271 nan 8.230 nan 0.000 0.434 318 E N -1.009 119.164 120.200 -0.045 0.000 2.085 318 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 318 E C 2.306 178.872 176.600 -0.057 0.000 0.994 318 E CA 1.576 57.950 56.400 -0.043 0.000 0.801 318 E CB -0.223 29.459 29.700 -0.029 0.000 0.743 318 E HN 0.433 nan 8.360 nan 0.000 0.453 319 S N 0.695 116.360 115.700 -0.058 0.000 2.348 319 S HA -0.162 4.306 4.470 -0.003 0.000 0.221 319 S C 1.938 176.473 174.600 -0.109 0.000 1.033 319 S CA 0.943 59.104 58.200 -0.065 0.000 1.010 319 S CB -0.116 63.054 63.200 -0.051 0.000 0.891 319 S HN 0.212 nan 8.310 nan 0.000 0.442 320 Q N 0.823 120.535 119.800 -0.147 0.000 2.077 320 Q HA -0.070 4.268 4.340 -0.003 0.000 0.206 320 Q C 2.264 178.015 176.000 -0.414 0.000 0.989 320 Q CA 1.173 56.805 55.803 -0.285 0.000 0.853 320 Q CB -0.835 27.748 28.738 -0.259 0.000 0.907 320 Q HN 0.480 nan 8.270 nan 0.000 0.418 321 L N 0.327 121.408 121.223 -0.236 0.000 2.079 321 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 321 L C 2.533 179.351 176.870 -0.087 0.000 1.081 321 L CA 1.367 56.117 54.840 -0.151 0.000 0.752 321 L CB -0.256 41.764 42.059 -0.065 0.000 0.896 321 L HN 0.213 nan 8.230 nan 0.000 0.433 322 S N -0.571 115.080 115.700 -0.081 0.000 2.395 322 S HA -0.184 4.284 4.470 -0.003 0.000 0.225 322 S C 2.179 176.764 174.600 -0.025 0.000 1.027 322 S CA 0.679 58.856 58.200 -0.038 0.000 0.965 322 S CB -0.203 62.977 63.200 -0.033 0.000 0.812 322 S HN 0.363 nan 8.310 nan 0.000 0.482 323 R N -0.334 120.130 120.500 -0.060 0.000 2.152 323 R HA -0.096 4.242 4.340 -0.003 0.000 0.232 323 R C 1.823 178.180 176.300 0.094 0.000 1.117 323 R CA 1.649 57.743 56.100 -0.010 0.000 0.981 323 R CB -0.396 29.880 30.300 -0.040 0.000 0.870 323 R HN 0.669 nan 8.270 nan 0.000 0.451 324 H N -0.831 118.217 119.070 -0.037 0.000 2.355 324 H HA -0.075 4.479 4.556 -0.003 0.000 0.303 324 H C 1.868 177.154 175.328 -0.069 0.000 1.061 324 H CA 0.811 56.826 56.048 -0.055 0.000 1.368 324 H CB 0.046 29.784 29.762 -0.041 0.000 1.412 324 H HN 0.315 nan 8.280 nan 0.000 0.523 325 D N 1.225 121.678 120.400 0.089 0.000 2.092 325 D HA -0.201 4.437 4.640 -0.003 0.000 0.193 325 D C 1.919 178.219 176.300 -0.001 0.000 0.994 325 D CA 1.356 55.371 54.000 0.025 0.000 0.828 325 D CB 0.075 40.886 40.800 0.017 0.000 0.963 325 D HN 0.418 nan 8.370 nan 0.000 0.450 326 Q N -0.092 119.711 119.800 0.005 0.000 1.967 326 Q HA -0.221 4.117 4.340 -0.003 0.000 0.210 326 Q C 2.490 178.476 176.000 -0.023 0.000 1.005 326 Q CA 2.063 57.864 55.803 -0.003 0.000 0.862 326 Q CB -0.231 28.509 28.738 0.003 0.000 0.939 326 Q HN 0.368 nan 8.270 nan 0.000 0.417 327 M N 0.258 119.838 119.600 -0.034 0.000 2.144 327 M HA -0.228 4.251 4.480 -0.003 0.000 0.260 327 M C 1.988 178.150 176.300 -0.230 0.000 1.067 327 M CA 1.339 56.577 55.300 -0.103 0.000 1.095 327 M CB -0.048 32.484 32.600 -0.113 0.000 1.365 327 M HN 0.295 nan 8.290 nan 0.000 0.406 328 L N -0.538 120.572 121.223 -0.189 0.000 1.989 328 L HA -0.251 4.088 4.340 -0.003 0.000 0.211 328 L C 2.450 179.266 176.870 -0.090 0.000 1.071 328 L CA 1.731 56.455 54.840 -0.193 0.000 0.749 328 L CB -0.464 41.538 42.059 -0.095 0.000 0.890 328 L HN 0.319 nan 8.230 nan 0.000 0.431 329 S N -0.838 114.837 115.700 -0.041 0.000 2.389 329 S HA -0.235 4.233 4.470 -0.003 0.000 0.231 329 S C 1.872 176.481 174.600 0.014 0.000 1.052 329 S CA 1.584 59.781 58.200 -0.006 0.000 1.053 329 S CB -0.491 62.709 63.200 -0.000 0.000 0.886 329 S HN 0.243 nan 8.310 nan 0.000 0.456 330 V N 1.760 121.680 119.914 0.009 0.000 2.220 330 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 330 V C 2.042 178.226 176.094 0.149 0.000 1.049 330 V CA 2.025 64.364 62.300 0.066 0.000 1.003 330 V CB -1.025 30.844 31.823 0.077 0.000 0.634 330 V HN 0.612 nan 8.190 nan 0.000 0.444 331 H N -0.487 118.590 119.070 0.011 0.000 2.267 331 H HA -0.309 4.245 4.556 -0.004 0.000 0.291 331 H C 2.334 177.671 175.328 0.015 0.000 1.094 331 H CA 1.858 57.913 56.048 0.012 0.000 1.227 331 H CB -0.216 29.549 29.762 0.006 0.000 1.351 331 H HN 0.499 nan 8.280 nan 0.000 0.483 332 D N 0.483 120.975 120.400 0.154 0.000 2.157 332 D HA -0.194 4.444 4.640 -0.003 0.000 0.191 332 D C 2.099 178.441 176.300 0.069 0.000 1.004 332 D CA 1.680 55.731 54.000 0.085 0.000 0.854 332 D CB -0.189 40.643 40.800 0.052 0.000 0.936 332 D HN 0.326 nan 8.370 nan 0.000 0.446 333 I N -0.196 120.414 120.570 0.068 0.000 2.226 333 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 333 I C 2.576 178.725 176.117 0.053 0.000 1.100 333 I CA 0.899 62.230 61.300 0.053 0.000 1.374 333 I CB -0.257 37.772 38.000 0.047 0.000 1.057 333 I HN 0.081 nan 8.210 nan 0.000 0.413 334 R N 0.344 120.882 120.500 0.064 0.000 2.064 334 R HA -0.134 4.204 4.340 -0.003 0.000 0.228 334 R C 2.310 178.638 176.300 0.047 0.000 1.144 334 R CA 1.092 57.220 56.100 0.046 0.000 0.932 334 R CB -0.929 29.390 30.300 0.030 0.000 0.833 334 R HN 0.186 nan 8.270 nan 0.000 0.429 335 L N 1.297 122.550 121.223 0.050 0.000 2.151 335 L HA -0.272 4.066 4.340 -0.003 0.000 0.215 335 L C 2.355 179.261 176.870 0.059 0.000 1.084 335 L CA 1.918 56.790 54.840 0.053 0.000 0.764 335 L CB -0.609 41.481 42.059 0.053 0.000 0.891 335 L HN 0.238 nan 8.230 nan 0.000 0.435 336 A N -0.871 121.981 122.820 0.053 0.000 1.835 336 A HA -0.248 4.070 4.320 -0.003 0.000 0.215 336 A C 2.038 179.656 177.584 0.057 0.000 1.199 336 A CA 1.918 53.984 52.037 0.049 0.000 0.615 336 A CB -0.920 18.105 19.000 0.042 0.000 0.838 336 A HN 0.484 nan 8.150 nan 0.000 0.444 337 D N -0.041 120.390 120.400 0.052 0.000 2.127 337 D HA -0.227 4.411 4.640 -0.003 0.000 0.190 337 D C 2.120 178.467 176.300 0.078 0.000 1.000 337 D CA 1.977 56.008 54.000 0.052 0.000 0.839 337 D CB -0.511 40.311 40.800 0.037 0.000 0.955 337 D HN 0.504 nan 8.370 nan 0.000 0.446 338 M N 0.584 120.238 119.600 0.090 0.000 2.108 338 M HA -0.204 4.274 4.480 -0.003 0.000 0.257 338 M C 1.783 178.238 176.300 0.258 0.000 1.071 338 M CA 1.324 56.714 55.300 0.150 0.000 1.093 338 M CB -0.552 32.142 32.600 0.156 0.000 1.345 338 M HN -0.098 nan 8.290 nan 0.000 0.403 339 D N 0.696 121.199 120.400 0.172 0.000 2.228 339 D HA -0.136 4.502 4.640 -0.003 0.000 0.203 339 D C 1.812 178.203 176.300 0.152 0.000 0.988 339 D CA 1.104 55.183 54.000 0.131 0.000 0.864 339 D CB -0.027 40.808 40.800 0.058 0.000 0.928 339 D HN 0.289 nan 8.370 nan 0.000 0.469 340 L N 0.245 121.550 121.223 0.137 0.000 2.121 340 L HA 0.121 4.459 4.340 -0.003 0.000 0.200 340 L C 2.279 179.232 176.870 0.138 0.000 1.077 340 L CA 1.123 56.032 54.840 0.115 0.000 0.766 340 L CB -0.611 41.491 42.059 0.072 0.000 0.931 340 L HN -0.244 nan 8.230 nan 0.000 0.452 341 R N -1.052 119.516 120.500 0.113 0.000 2.190 341 R HA -0.301 4.037 4.340 -0.003 0.000 0.255 341 R C 2.170 178.512 176.300 0.071 0.000 1.143 341 R CA 2.619 58.754 56.100 0.059 0.000 0.965 341 R CB -0.701 29.604 30.300 0.008 0.000 0.889 341 R HN 0.395 nan 8.270 nan 0.000 0.448 342 F N 0.705 120.676 119.950 0.035 0.000 2.011 342 F HA -0.363 4.162 4.527 -0.003 0.000 0.296 342 F C 2.876 178.703 175.800 0.046 0.000 1.144 342 F CA 2.385 60.410 58.000 0.042 0.000 1.185 342 F CB -0.856 38.166 39.000 0.035 0.000 0.961 342 F HN 0.231 nan 8.300 nan 0.000 0.485 343 Q N 0.489 120.460 119.800 0.285 0.000 2.207 343 Q HA -0.298 4.040 4.340 -0.003 0.000 0.215 343 Q C 2.075 178.146 176.000 0.118 0.000 1.006 343 Q CA 2.814 58.715 55.803 0.164 0.000 0.903 343 Q CB -0.574 28.234 28.738 0.118 0.000 0.947 343 Q HN 0.328 nan 8.270 nan 0.000 0.414 344 V N 0.619 120.589 119.914 0.094 0.000 2.215 344 V HA -0.334 3.784 4.120 -0.003 0.000 0.246 344 V C 2.446 178.587 176.094 0.079 0.000 1.047 344 V CA 2.072 64.406 62.300 0.056 0.000 0.999 344 V CB -0.839 31.009 31.823 0.041 0.000 0.635 344 V HN 0.321 nan 8.190 nan 0.000 0.450 345 L N -0.136 121.150 121.223 0.104 0.000 1.951 345 L HA -0.269 4.069 4.340 -0.003 0.000 0.222 345 L C 2.391 179.355 176.870 0.158 0.000 1.078 345 L CA 2.225 57.155 54.840 0.150 0.000 0.778 345 L CB -1.318 40.812 42.059 0.119 0.000 0.893 345 L HN 0.377 nan 8.230 nan 0.000 0.436 346 E N -0.933 119.364 120.200 0.162 0.000 2.332 346 E HA -0.325 4.023 4.350 -0.003 0.000 0.223 346 E C 1.360 178.038 176.600 0.129 0.000 1.095 346 E CA 2.153 58.649 56.400 0.160 0.000 0.897 346 E CB -0.226 29.576 29.700 0.170 0.000 0.763 346 E HN 0.741 nan 8.360 nan 0.000 0.464 347 T N -3.245 111.374 114.554 0.108 0.000 3.182 347 T HA 0.588 4.936 4.350 -0.003 0.000 0.277 347 T C -0.012 174.718 174.700 0.050 0.000 1.013 347 T CA -0.028 62.119 62.100 0.078 0.000 0.900 347 T CB 0.896 69.800 68.868 0.060 0.000 1.098 347 T HN 0.182 nan 8.240 nan 0.000 0.543 348 A N 1.472 124.338 122.820 0.076 0.000 2.293 348 A HA 0.790 5.108 4.320 -0.003 0.000 0.302 348 A C 0.312 177.920 177.584 0.040 0.000 1.119 348 A CA -0.632 51.408 52.037 0.006 0.000 0.823 348 A CB 0.929 19.931 19.000 0.004 0.000 1.097 348 A HN 0.587 nan 8.150 nan 0.000 0.491 349 S N 0.267 115.920 115.700 -0.078 0.000 2.538 349 S HA 0.603 5.071 4.470 -0.003 0.000 0.288 349 S C -1.329 173.213 174.600 -0.096 0.000 1.108 349 S CA -0.471 57.750 58.200 0.035 0.000 0.971 349 S CB 0.718 63.963 63.200 0.074 0.000 1.041 349 S HN 0.524 nan 8.310 nan 0.000 0.483 350 Y N 3.697 124.028 120.300 0.052 0.000 2.764 350 Y HA 0.349 4.897 4.550 -0.003 0.000 0.350 350 Y C 0.886 176.735 175.900 -0.086 0.000 0.982 350 Y CA -0.919 57.156 58.100 -0.041 0.000 1.431 350 Y CB -0.229 38.010 38.460 -0.368 0.000 1.326 350 Y HN 0.843 nan 8.280 nan 0.000 0.550 351 N N -1.508 117.263 118.700 0.118 0.000 2.390 351 N HA 0.200 4.938 4.740 -0.003 0.000 0.259 351 N C 1.017 176.605 175.510 0.130 0.000 1.395 351 N CA 0.106 53.207 53.050 0.086 0.000 0.852 351 N CB 0.370 38.894 38.487 0.062 0.000 1.371 351 N HN 0.263 nan 8.380 nan 0.000 0.491 352 G N -0.571 108.348 108.800 0.198 0.000 2.166 352 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.260 352 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.260 352 G C -0.357 174.783 174.900 0.399 0.000 0.986 352 G CA 0.763 46.033 45.100 0.283 0.000 0.683 352 G HN 0.395 nan 8.290 nan 0.000 0.527 353 V N -0.044 120.048 119.914 0.298 0.000 3.019 353 V HA 0.938 5.056 4.120 -0.003 0.000 0.317 353 V C -0.040 175.942 176.094 -0.187 0.000 1.094 353 V CA -0.545 61.799 62.300 0.074 0.000 1.000 353 V CB 1.957 33.797 31.823 0.029 0.000 1.060 353 V HN 0.806 nan 8.190 nan 0.000 0.443 354 L N 2.620 123.612 121.223 -0.385 0.000 2.506 354 L HA 0.686 5.024 4.340 -0.003 0.000 0.257 354 L C -1.813 174.912 176.870 -0.242 0.000 0.964 354 L CA -0.202 54.312 54.840 -0.543 0.000 0.836 354 L CB 2.226 43.517 42.059 -1.281 0.000 1.384 354 L HN 0.464 nan 8.230 nan 0.000 0.410 355 I N 3.646 124.143 120.570 -0.122 0.000 2.517 355 I HA 0.172 4.340 4.170 -0.003 0.000 0.280 355 I C -1.517 174.693 176.117 0.156 0.000 1.061 355 I CA -0.253 61.076 61.300 0.047 0.000 1.091 355 I CB 1.450 39.500 38.000 0.082 0.000 1.205 355 I HN 0.738 nan 8.210 nan 0.000 0.459 356 W N 7.667 128.928 121.300 -0.065 0.000 2.416 356 W HA 0.272 4.930 4.660 -0.003 0.000 0.318 356 W C 0.304 176.738 176.519 -0.142 0.000 1.150 356 W CA -1.134 56.157 57.345 -0.090 0.000 1.392 356 W CB 0.681 30.073 29.460 -0.113 0.000 1.311 356 W HN 0.424 nan 8.180 nan 0.000 0.436 357 K N 7.484 127.982 120.400 0.163 0.000 2.231 357 K HA 0.267 4.585 4.320 -0.003 0.000 0.275 357 K C -0.415 176.006 176.600 -0.298 0.000 1.105 357 K CA -0.244 55.824 56.287 -0.364 0.000 0.931 357 K CB -0.117 32.291 32.500 -0.154 0.000 1.296 357 K HN 0.457 nan 8.250 nan 0.000 0.446 358 I N 6.556 126.816 120.570 -0.517 0.000 2.287 358 I HA 0.198 4.366 4.170 -0.003 0.000 0.290 358 I C 0.018 175.972 176.117 -0.272 0.000 1.069 358 I CA -0.715 60.350 61.300 -0.391 0.000 1.237 358 I CB 0.680 38.328 38.000 -0.585 0.000 1.418 358 I HN 0.443 nan 8.210 nan 0.000 0.481 359 R N 5.197 125.603 120.500 -0.156 0.000 2.428 359 R HA 0.498 4.836 4.340 -0.003 0.000 0.294 359 R C -0.799 175.475 176.300 -0.043 0.000 1.000 359 R CA -0.797 55.250 56.100 -0.087 0.000 0.960 359 R CB 0.710 30.982 30.300 -0.047 0.000 1.076 359 R HN 0.474 nan 8.270 nan 0.000 0.475 360 D N 0.425 120.821 120.400 -0.007 0.000 2.924 360 D HA -0.182 4.456 4.640 -0.003 0.000 0.224 360 D C -0.110 176.202 176.300 0.020 0.000 1.080 360 D CA 0.486 54.491 54.000 0.009 0.000 0.781 360 D CB -1.718 39.076 40.800 -0.011 0.000 1.087 360 D HN 0.726 nan 8.370 nan 0.000 0.441 361 Y N 1.408 121.665 120.300 -0.072 0.000 1.974 361 Y HA -0.323 4.226 4.550 -0.003 0.000 0.255 361 Y C 2.493 178.366 175.900 -0.045 0.000 1.125 361 Y CA 2.851 60.909 58.100 -0.071 0.000 1.085 361 Y CB -0.187 38.235 38.460 -0.064 0.000 0.957 361 Y HN 0.151 nan 8.280 nan 0.000 0.484 362 K N 0.042 120.608 120.400 0.277 0.000 2.031 362 K HA -0.419 3.899 4.320 -0.003 0.000 0.228 362 K C 2.463 179.047 176.600 -0.028 0.000 1.050 362 K CA 2.675 59.046 56.287 0.140 0.000 0.980 362 K CB -0.548 32.027 32.500 0.125 0.000 0.738 362 K HN 0.437 nan 8.250 nan 0.000 0.451 363 R N 0.475 120.962 120.500 -0.021 0.000 2.088 363 R HA -0.165 4.173 4.340 -0.003 0.000 0.232 363 R C 2.412 178.655 176.300 -0.096 0.000 1.136 363 R CA 2.103 58.176 56.100 -0.044 0.000 0.926 363 R CB -0.249 30.036 30.300 -0.025 0.000 0.837 363 R HN 0.260 nan 8.270 nan 0.000 0.429 364 R N 0.306 120.730 120.500 -0.127 0.000 2.139 364 R HA -0.169 4.169 4.340 -0.003 0.000 0.243 364 R C 2.448 178.604 176.300 -0.240 0.000 1.145 364 R CA 1.765 57.766 56.100 -0.165 0.000 0.976 364 R CB -0.194 30.005 30.300 -0.167 0.000 0.866 364 R HN 0.304 nan 8.270 nan 0.000 0.449 365 K N 0.494 120.667 120.400 -0.379 0.000 1.991 365 K HA -0.143 4.175 4.320 -0.003 0.000 0.207 365 K C 2.090 178.568 176.600 -0.203 0.000 1.045 365 K CA 0.952 56.992 56.287 -0.413 0.000 0.937 365 K CB 0.042 32.122 32.500 -0.700 0.000 0.720 365 K HN 0.029 nan 8.250 nan 0.000 0.438 366 Q N 1.062 120.770 119.800 -0.152 0.000 2.118 366 Q HA -0.254 4.084 4.340 -0.003 0.000 0.211 366 Q C 1.817 177.779 176.000 -0.063 0.000 0.998 366 Q CA 2.109 57.867 55.803 -0.075 0.000 0.872 366 Q CB -0.162 28.548 28.738 -0.047 0.000 0.925 366 Q HN 0.473 nan 8.270 nan 0.000 0.414 367 E N -0.329 119.827 120.200 -0.072 0.000 2.118 367 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 367 E C 1.823 178.396 176.600 -0.045 0.000 0.992 367 E CA 0.889 57.259 56.400 -0.051 0.000 0.804 367 E CB -0.142 29.526 29.700 -0.053 0.000 0.741 367 E HN 0.383 nan 8.360 nan 0.000 0.458 368 A N 0.829 123.610 122.820 -0.065 0.000 2.019 368 A HA -0.131 4.187 4.320 -0.003 0.000 0.219 368 A C 2.378 179.955 177.584 -0.011 0.000 1.164 368 A CA 1.122 53.136 52.037 -0.039 0.000 0.644 368 A CB -0.251 18.711 19.000 -0.064 0.000 0.805 368 A HN 0.113 nan 8.150 nan 0.000 0.449 369 V N -1.468 118.434 119.914 -0.020 0.000 2.374 369 V HA -0.121 3.997 4.120 -0.003 0.000 0.241 369 V C 2.325 178.417 176.094 -0.003 0.000 1.034 369 V CA 1.696 63.993 62.300 -0.006 0.000 1.037 369 V CB -0.667 31.152 31.823 -0.007 0.000 0.682 369 V HN 0.459 nan 8.190 nan 0.000 0.463 370 M N 0.904 120.500 119.600 -0.008 0.000 2.530 370 M HA 0.080 4.558 4.480 -0.003 0.000 0.261 370 M C 1.493 177.792 176.300 -0.000 0.000 1.067 370 M CA 1.361 56.658 55.300 -0.004 0.000 1.071 370 M CB -0.933 31.662 32.600 -0.007 0.000 1.405 370 M HN 0.553 nan 8.290 nan 0.000 0.478 371 G N -0.126 108.675 108.800 0.002 0.000 2.246 371 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.273 371 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.273 371 G C 0.962 175.867 174.900 0.009 0.000 1.055 371 G CA 0.718 45.824 45.100 0.010 0.000 0.851 371 G HN 0.483 nan 8.290 nan 0.000 0.500 372 K N -1.126 119.275 120.400 0.002 0.000 2.168 372 K HA 0.109 4.427 4.320 -0.003 0.000 0.201 372 K C 0.544 177.146 176.600 0.004 0.000 1.049 372 K CA 1.248 57.536 56.287 0.002 0.000 0.974 372 K CB 0.448 32.946 32.500 -0.003 0.000 0.792 372 K HN 0.286 nan 8.250 nan 0.000 0.463 373 T N 1.272 115.822 114.554 -0.006 0.000 3.077 373 T HA 0.282 4.630 4.350 -0.003 0.000 0.359 373 T C 0.737 175.420 174.700 -0.029 0.000 1.108 373 T CA -0.277 61.814 62.100 -0.016 0.000 1.170 373 T CB 1.180 70.033 68.868 -0.026 0.000 1.045 373 T HN -0.023 nan 8.240 nan 0.000 0.505 374 L N 1.465 122.690 121.223 0.003 0.000 2.141 374 L HA 0.063 4.401 4.340 -0.003 0.000 0.209 374 L C 1.377 178.200 176.870 -0.078 0.000 1.094 374 L CA 0.718 55.594 54.840 0.061 0.000 0.763 374 L CB -0.055 42.131 42.059 0.212 0.000 0.908 374 L HN 0.615 nan 8.230 nan 0.000 0.437 375 S N -1.343 114.165 115.700 -0.319 0.000 2.607 375 S HA 0.747 5.215 4.470 -0.003 0.000 0.273 375 S C -1.045 173.256 174.600 -0.498 0.000 1.148 375 S CA -1.015 56.794 58.200 -0.652 0.000 0.833 375 S CB 2.143 64.391 63.200 -1.586 0.000 1.130 375 S HN -0.060 nan 8.310 nan 0.000 0.470 376 L N 0.373 121.344 121.223 -0.421 0.000 2.371 376 L HA 0.732 5.070 4.340 -0.003 0.000 0.262 376 L C -1.359 175.501 176.870 -0.016 0.000 1.006 376 L CA -0.773 53.989 54.840 -0.130 0.000 0.818 376 L CB 0.677 42.825 42.059 0.148 0.000 1.354 376 L HN 0.810 nan 8.230 nan 0.000 0.415 377 Y N -1.508 118.883 120.300 0.152 0.000 2.567 377 Y HA 0.778 5.326 4.550 -0.003 0.000 0.333 377 Y C 0.763 176.164 175.900 -0.832 0.000 1.106 377 Y CA -1.092 56.904 58.100 -0.173 0.000 1.157 377 Y CB 1.602 39.962 38.460 -0.166 0.000 1.277 377 Y HN 0.701 nan 8.280 nan 0.000 0.490 378 S N 0.700 115.630 115.700 -1.285 0.000 2.646 378 S HA 0.279 4.747 4.470 -0.003 0.000 0.273 378 S C -0.444 173.764 174.600 -0.653 0.000 1.168 378 S CA -1.049 56.178 58.200 -1.621 0.000 1.013 378 S CB 0.464 62.764 63.200 -1.502 0.000 1.098 378 S HN 0.647 nan 8.310 nan 0.000 0.544 379 Q N -0.167 119.325 119.800 -0.514 0.000 2.314 379 Q HA 0.384 4.722 4.340 -0.003 0.000 0.258 379 Q C -2.857 173.024 176.000 -0.198 0.000 0.954 379 Q CA -1.827 53.822 55.803 -0.257 0.000 0.890 379 Q CB -0.470 28.161 28.738 -0.179 0.000 1.210 379 Q HN 0.293 nan 8.270 nan 0.000 0.410 380 P HA 0.059 nan 4.420 nan 0.000 0.267 380 P C -1.168 175.862 177.300 -0.451 0.000 1.205 380 P CA 0.145 63.097 63.100 -0.246 0.000 0.765 380 P CB 0.117 31.697 31.700 -0.200 0.000 0.828 381 F N 2.705 122.203 119.950 -0.753 0.000 2.588 381 F HA 0.710 5.235 4.527 -0.003 0.000 0.314 381 F C -1.028 174.219 175.800 -0.921 0.000 1.069 381 F CA -1.310 56.154 58.000 -0.893 0.000 0.931 381 F CB 0.750 39.505 39.000 -0.407 0.000 1.260 381 F HN 0.265 nan 8.300 nan 0.000 0.465 382 Y N -0.648 119.405 120.300 -0.412 0.000 3.175 382 Y HA 0.678 5.225 4.550 -0.004 0.000 0.313 382 Y C 0.750 176.534 175.900 -0.192 0.000 1.525 382 Y CA -0.508 57.371 58.100 -0.369 0.000 0.992 382 Y CB 0.546 38.875 38.460 -0.218 0.000 1.347 382 Y HN 0.618 nan 8.280 nan 0.000 0.691 383 T N -2.031 112.610 114.554 0.145 0.000 3.672 383 T HA 0.640 4.988 4.350 -0.003 0.000 0.296 383 T C -0.262 174.479 174.700 0.068 0.000 0.979 383 T CA -0.066 62.107 62.100 0.121 0.000 1.013 383 T CB -0.394 68.588 68.868 0.190 0.000 1.184 383 T HN 1.413 nan 8.240 nan 0.000 0.477 384 G N -0.019 108.803 108.800 0.036 0.000 2.277 384 G HA2 0.214 4.172 3.960 -0.003 0.000 0.272 384 G HA3 0.214 4.172 3.960 -0.003 0.000 0.272 384 G C -0.166 174.669 174.900 -0.107 0.000 1.692 384 G CA -0.758 44.303 45.100 -0.065 0.000 0.926 384 G HN 0.078 nan 8.290 nan 0.000 0.720 385 Y N 0.356 120.591 120.300 -0.108 0.000 2.205 385 Y HA -0.239 4.308 4.550 -0.004 0.000 0.277 385 Y C 1.533 176.866 175.900 -0.944 0.000 1.251 385 Y CA 2.644 60.416 58.100 -0.546 0.000 1.154 385 Y CB -0.144 37.804 38.460 -0.854 0.000 0.949 385 Y HN 0.467 nan 8.280 nan 0.000 0.524 386 F N -0.889 118.978 119.950 -0.139 0.000 2.566 386 F HA 0.466 4.991 4.527 -0.003 0.000 0.347 386 F C 0.701 176.351 175.800 -0.250 0.000 1.515 386 F CA -0.411 57.332 58.000 -0.428 0.000 1.103 386 F CB 0.301 38.784 39.000 -0.861 0.000 1.385 386 F HN -0.130 nan 8.300 nan 0.000 0.560 387 G N -0.777 107.996 108.800 -0.046 0.000 3.310 387 G HA2 0.316 4.275 3.960 -0.003 0.000 0.176 387 G HA3 0.316 4.275 3.960 -0.003 0.000 0.176 387 G C -1.214 173.639 174.900 -0.078 0.000 1.307 387 G CA -0.378 44.645 45.100 -0.128 0.000 0.935 387 G HN 0.053 nan 8.290 nan 0.000 0.628 388 Y N 0.774 121.170 120.300 0.161 0.000 2.335 388 Y HA 0.398 4.946 4.550 -0.004 0.000 0.331 388 Y C 0.800 176.856 175.900 0.260 0.000 1.094 388 Y CA -0.224 58.008 58.100 0.220 0.000 1.253 388 Y CB 1.168 39.776 38.460 0.246 0.000 1.203 388 Y HN 0.184 nan 8.280 nan 0.000 0.508 389 K N 5.968 126.632 120.400 0.440 0.000 2.248 389 K HA 0.525 4.843 4.320 -0.003 0.000 0.281 389 K C -0.882 175.759 176.600 0.068 0.000 1.054 389 K CA -0.327 56.212 56.287 0.420 0.000 0.903 389 K CB 0.225 32.961 32.500 0.392 0.000 1.077 389 K HN 0.856 nan 8.250 nan 0.000 0.474 390 M N 2.320 121.773 119.600 -0.246 0.000 2.664 390 M HA 0.636 5.114 4.480 -0.003 0.000 0.279 390 M C -1.048 175.078 176.300 -0.290 0.000 1.275 390 M CA -1.062 54.027 55.300 -0.352 0.000 0.829 390 M CB 1.748 34.106 32.600 -0.404 0.000 1.727 390 M HN 0.770 nan 8.290 nan 0.000 0.459 391 C N -0.302 118.956 119.300 -0.069 0.000 3.275 391 C HA 0.989 5.447 4.460 -0.003 0.000 0.340 391 C C -1.179 173.899 174.990 0.146 0.000 1.366 391 C CA -0.124 58.992 59.018 0.162 0.000 1.227 391 C CB 1.153 28.865 27.740 -0.046 0.000 1.512 391 C HN 1.430 nan 8.230 nan 0.000 0.461 392 A N 1.325 124.187 122.820 0.070 0.000 2.299 392 A HA 0.974 5.292 4.320 -0.003 0.000 0.332 392 A C -0.475 177.186 177.584 0.129 0.000 1.131 392 A CA -0.665 51.468 52.037 0.160 0.000 0.844 392 A CB 1.210 20.360 19.000 0.251 0.000 1.251 392 A HN 1.214 nan 8.150 nan 0.000 0.486 393 R N 0.384 121.088 120.500 0.339 0.000 2.621 393 R HA 0.634 4.972 4.340 -0.003 0.000 0.284 393 R C -2.262 174.248 176.300 0.349 0.000 0.998 393 R CA -0.349 55.917 56.100 0.278 0.000 0.895 393 R CB 2.018 32.391 30.300 0.121 0.000 1.195 393 R HN 0.715 nan 8.270 nan 0.000 0.450 394 V N 5.044 125.043 119.914 0.143 0.000 2.789 394 V HA 0.529 4.647 4.120 -0.003 0.000 0.311 394 V C -1.781 174.188 176.094 -0.209 0.000 1.073 394 V CA -0.590 61.705 62.300 -0.008 0.000 0.921 394 V CB 2.000 33.672 31.823 -0.251 0.000 1.009 394 V HN 0.807 nan 8.190 nan 0.000 0.426 395 Y N 6.495 126.824 120.300 0.050 0.000 2.464 395 Y HA 0.414 4.962 4.550 -0.004 0.000 0.326 395 Y C 1.069 176.960 175.900 -0.015 0.000 0.969 395 Y CA -0.630 57.483 58.100 0.022 0.000 1.270 395 Y CB 1.603 40.125 38.460 0.104 0.000 1.103 395 Y HN 0.495 nan 8.280 nan 0.000 0.491 396 L N 1.540 122.770 121.223 0.012 0.000 2.042 396 L HA -0.277 4.061 4.340 -0.003 0.000 0.210 396 L C 1.833 178.719 176.870 0.027 0.000 1.076 396 L CA 1.675 56.490 54.840 -0.041 0.000 0.749 396 L CB -0.214 41.732 42.059 -0.189 0.000 0.893 396 L HN 0.647 nan 8.230 nan 0.000 0.432 397 N N -0.312 118.420 118.700 0.053 0.000 2.415 397 N HA 0.044 4.782 4.740 -0.003 0.000 0.176 397 N C 0.529 176.096 175.510 0.096 0.000 1.042 397 N CA 0.938 54.025 53.050 0.062 0.000 0.902 397 N CB 0.641 39.152 38.487 0.040 0.000 0.986 397 N HN 0.409 nan 8.380 nan 0.000 0.447 398 G N 0.076 108.962 108.800 0.143 0.000 2.576 398 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.686 398 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.686 398 G C -1.776 173.127 174.900 0.004 0.000 1.242 398 G CA -0.485 44.686 45.100 0.119 0.000 0.819 398 G HN 0.339 nan 8.290 nan 0.000 0.655 399 D N 0.027 120.387 120.400 -0.066 0.000 2.505 399 D HA 0.693 5.331 4.640 -0.003 0.000 0.249 399 D C 1.256 177.482 176.300 -0.123 0.000 1.082 399 D CA 1.412 55.248 54.000 -0.272 0.000 0.839 399 D CB 1.296 41.686 40.800 -0.682 0.000 1.317 399 D HN 1.831 nan 8.370 nan 0.000 0.497 400 G N 3.637 112.357 108.800 -0.132 0.000 2.793 400 G HA2 -0.400 3.558 3.960 -0.003 0.000 0.334 400 G HA3 -0.400 3.558 3.960 -0.003 0.000 0.334 400 G C 1.167 176.034 174.900 -0.055 0.000 1.186 400 G CA 0.817 45.868 45.100 -0.082 0.000 0.960 400 G HN 0.547 nan 8.290 nan 0.000 0.562 401 M N 2.297 121.877 119.600 -0.033 0.000 2.629 401 M HA 0.111 4.589 4.480 -0.003 0.000 0.257 401 M C 2.264 178.509 176.300 -0.091 0.000 1.071 401 M CA 1.686 56.961 55.300 -0.042 0.000 1.077 401 M CB -1.079 31.514 32.600 -0.012 0.000 1.423 401 M HN 0.879 nan 8.290 nan 0.000 0.508 402 G N -0.982 107.769 108.800 -0.082 0.000 3.581 402 G HA2 0.069 4.027 3.960 -0.003 0.000 0.248 402 G HA3 0.069 4.027 3.960 -0.003 0.000 0.248 402 G C 0.389 175.246 174.900 -0.072 0.000 1.037 402 G CA -0.424 44.582 45.100 -0.156 0.000 0.902 402 G HN 0.285 nan 8.290 nan 0.000 0.512 403 K N 0.599 120.971 120.400 -0.047 0.000 2.591 403 K HA 0.267 4.585 4.320 -0.003 0.000 0.280 403 K C 1.702 178.296 176.600 -0.010 0.000 0.964 403 K CA 1.246 57.520 56.287 -0.021 0.000 1.014 403 K CB 0.132 32.609 32.500 -0.038 0.000 0.877 403 K HN 0.409 nan 8.250 nan 0.000 0.502 404 G N 1.467 110.279 108.800 0.019 0.000 2.366 404 G HA2 -0.425 3.533 3.960 -0.003 0.000 0.263 404 G HA3 -0.425 3.533 3.960 -0.003 0.000 0.263 404 G C 0.910 175.842 174.900 0.053 0.000 0.986 404 G CA 1.754 46.872 45.100 0.030 0.000 0.632 404 G HN 0.809 nan 8.290 nan 0.000 0.555 405 T N -3.808 110.774 114.554 0.047 0.000 3.044 405 T HA 0.355 4.703 4.350 -0.003 0.000 0.237 405 T C 1.139 176.059 174.700 0.367 0.000 1.001 405 T CA 1.157 63.328 62.100 0.119 0.000 1.160 405 T CB 0.211 69.028 68.868 -0.086 0.000 0.889 405 T HN 0.680 nan 8.240 nan 0.000 0.442 406 H N -0.510 118.593 119.070 0.055 0.000 2.995 406 H HA 0.726 5.280 4.556 -0.003 0.000 0.305 406 H C -1.076 174.302 175.328 0.084 0.000 1.510 406 H CA -1.366 54.724 56.048 0.071 0.000 1.376 406 H CB 1.989 31.793 29.762 0.069 0.000 1.918 406 H HN 0.205 nan 8.280 nan 0.000 0.709 407 L N 0.547 121.921 121.223 0.251 0.000 2.334 407 L HA 0.538 4.876 4.340 -0.003 0.000 0.276 407 L C -1.058 175.911 176.870 0.164 0.000 1.014 407 L CA -0.341 54.602 54.840 0.171 0.000 0.815 407 L CB 1.635 43.772 42.059 0.130 0.000 1.268 407 L HN 0.454 nan 8.230 nan 0.000 0.428 408 S N 4.736 120.522 115.700 0.142 0.000 2.513 408 S HA 0.794 5.262 4.470 -0.003 0.000 0.299 408 S C -1.121 173.425 174.600 -0.089 0.000 1.087 408 S CA -0.601 57.623 58.200 0.039 0.000 1.012 408 S CB 1.856 65.201 63.200 0.243 0.000 1.044 408 S HN 0.613 nan 8.310 nan 0.000 0.485 409 L N 0.440 121.313 121.223 -0.583 0.000 2.445 409 L HA 0.935 5.273 4.340 -0.003 0.000 0.262 409 L C -1.879 174.510 176.870 -0.802 0.000 0.974 409 L CA -0.565 54.006 54.840 -0.448 0.000 0.822 409 L CB 0.837 42.652 42.059 -0.407 0.000 1.339 409 L HN 0.511 nan 8.230 nan 0.000 0.409 410 F N 2.279 122.313 119.950 0.141 0.000 2.613 410 F HA 0.658 5.184 4.527 -0.003 0.000 0.314 410 F C -0.726 175.231 175.800 0.262 0.000 1.075 410 F CA -0.765 57.358 58.000 0.205 0.000 0.945 410 F CB 1.690 40.795 39.000 0.175 0.000 1.310 410 F HN 0.567 nan 8.300 nan 0.000 0.467 411 F N 2.193 122.337 119.950 0.323 0.000 2.404 411 F HA 0.799 5.325 4.527 -0.003 0.000 0.339 411 F C -0.973 174.915 175.800 0.147 0.000 1.105 411 F CA -1.190 56.942 58.000 0.221 0.000 1.087 411 F CB 0.984 40.124 39.000 0.233 0.000 1.143 411 F HN 0.194 nan 8.300 nan 0.000 0.491 412 V N 6.893 126.502 119.914 -0.508 0.000 2.876 412 V HA 0.452 4.571 4.120 -0.003 0.000 0.312 412 V C -0.345 175.314 176.094 -0.724 0.000 1.085 412 V CA -0.966 61.032 62.300 -0.504 0.000 0.945 412 V CB 2.097 33.809 31.823 -0.184 0.000 1.017 412 V HN 0.636 nan 8.190 nan 0.000 0.428 413 I N 3.957 124.206 120.570 -0.535 0.000 2.378 413 I HA 0.481 4.649 4.170 -0.003 0.000 0.291 413 I C -0.139 175.876 176.117 -0.170 0.000 0.992 413 I CA -0.257 60.825 61.300 -0.364 0.000 1.154 413 I CB 1.699 39.553 38.000 -0.243 0.000 1.315 413 I HN 0.484 nan 8.210 nan 0.000 0.448 414 M N 4.856 124.405 119.600 -0.084 0.000 2.613 414 M HA 0.461 4.939 4.480 -0.003 0.000 0.301 414 M C 0.140 176.462 176.300 0.036 0.000 1.205 414 M CA -0.771 54.503 55.300 -0.043 0.000 0.950 414 M CB 1.242 33.817 32.600 -0.041 0.000 1.585 414 M HN 0.417 nan 8.290 nan 0.000 0.490 415 R N 0.603 121.105 120.500 0.002 0.000 2.351 415 R HA 0.365 4.703 4.340 -0.003 0.000 0.318 415 R C -0.503 175.841 176.300 0.074 0.000 1.055 415 R CA 0.025 56.134 56.100 0.015 0.000 0.968 415 R CB 0.149 30.429 30.300 -0.033 0.000 0.974 415 R HN 0.847 nan 8.270 nan 0.000 0.439 416 G N 3.017 111.905 108.800 0.147 0.000 2.417 416 G HA2 0.109 4.067 3.960 -0.003 0.000 0.320 416 G HA3 0.109 4.067 3.960 -0.003 0.000 0.320 416 G C 0.125 175.073 174.900 0.081 0.000 1.204 416 G CA -0.601 44.599 45.100 0.167 0.000 0.923 416 G HN 0.734 nan 8.290 nan 0.000 0.466 417 E N 1.317 121.488 120.200 -0.047 0.000 2.401 417 E HA -0.177 4.171 4.350 -0.003 0.000 0.204 417 E C 0.112 176.385 176.600 -0.545 0.000 1.036 417 E CA 1.323 57.535 56.400 -0.314 0.000 0.856 417 E CB -0.008 29.413 29.700 -0.465 0.000 0.770 417 E HN 0.780 nan 8.360 nan 0.000 0.527 418 Y N -0.953 119.404 120.300 0.096 0.000 2.707 418 Y HA 0.148 4.696 4.550 -0.002 0.000 0.249 418 Y C 1.020 176.995 175.900 0.126 0.000 1.166 418 Y CA -0.541 57.611 58.100 0.087 0.000 1.184 418 Y CB 0.659 39.171 38.460 0.087 0.000 1.240 418 Y HN -0.150 nan 8.280 nan 0.000 0.547 419 D N 0.961 121.547 120.400 0.311 0.000 2.309 419 D HA -0.129 4.510 4.640 -0.003 0.000 0.212 419 D C 2.061 178.676 176.300 0.524 0.000 0.968 419 D CA 1.074 55.404 54.000 0.550 0.000 0.882 419 D CB 0.044 41.199 40.800 0.592 0.000 0.918 419 D HN 0.406 nan 8.370 nan 0.000 0.503 420 A N -0.132 122.858 122.820 0.284 0.000 2.172 420 A HA -0.006 4.312 4.320 -0.003 0.000 0.216 420 A C 1.898 179.598 177.584 0.193 0.000 1.154 420 A CA 0.625 52.794 52.037 0.219 0.000 0.701 420 A CB -0.237 18.829 19.000 0.110 0.000 0.789 420 A HN 0.270 nan 8.150 nan 0.000 0.465 421 L N -1.257 120.066 121.223 0.165 0.000 2.817 421 L HA 0.258 4.596 4.340 -0.003 0.000 0.248 421 L C -0.570 176.300 176.870 0.001 0.000 1.133 421 L CA -0.488 54.399 54.840 0.080 0.000 0.935 421 L CB 0.105 42.196 42.059 0.053 0.000 1.266 421 L HN 0.105 nan 8.230 nan 0.000 0.535 422 L N 0.747 121.944 121.223 -0.042 0.000 2.399 422 L HA 0.429 4.767 4.340 -0.003 0.000 0.266 422 L C -2.078 174.525 176.870 -0.446 0.000 1.114 422 L CA -1.868 52.775 54.840 -0.329 0.000 0.804 422 L CB -0.276 41.381 42.059 -0.670 0.000 1.146 422 L HN -0.272 nan 8.230 nan 0.000 0.451 423 P HA 0.127 nan 4.420 nan 0.000 0.271 423 P C -1.446 175.551 177.300 -0.505 0.000 1.218 423 P CA -0.007 62.940 63.100 -0.255 0.000 0.780 423 P CB 0.400 32.033 31.700 -0.111 0.000 0.901 424 W N 1.982 123.387 121.300 0.174 0.000 3.217 424 W HA 0.353 5.012 4.660 -0.002 0.000 0.323 424 W C -1.800 174.794 176.519 0.125 0.000 1.216 424 W CA -1.409 56.043 57.345 0.178 0.000 1.194 424 W CB 0.636 30.200 29.460 0.173 0.000 1.397 424 W HN 0.313 nan 8.180 nan 0.000 0.537 425 P HA 0.181 nan 4.420 nan 0.000 0.275 425 P C -0.791 176.751 177.300 0.402 0.000 1.266 425 P CA -0.347 63.077 63.100 0.541 0.000 0.793 425 P CB 0.754 32.704 31.700 0.416 0.000 1.074 426 F N 1.133 121.295 119.950 0.354 0.000 2.572 426 F HA 0.072 4.597 4.527 -0.004 0.000 0.370 426 F C 1.513 177.229 175.800 -0.140 0.000 1.103 426 F CA 0.399 58.387 58.000 -0.020 0.000 1.286 426 F CB 0.652 39.763 39.000 0.186 0.000 1.105 426 F HN 0.399 nan 8.300 nan 0.000 0.583 427 K N 2.447 122.388 120.400 -0.765 0.000 2.538 427 K HA 0.169 4.487 4.320 -0.003 0.000 0.215 427 K C -0.170 176.058 176.600 -0.620 0.000 1.345 427 K CA -0.392 55.587 56.287 -0.513 0.000 0.985 427 K CB -0.081 32.256 32.500 -0.272 0.000 1.116 427 K HN 0.470 nan 8.250 nan 0.000 0.582 428 Q N 2.641 121.818 119.800 -1.038 0.000 2.394 428 Q HA -0.057 4.281 4.340 -0.003 0.000 0.303 428 Q C -0.402 175.421 176.000 -0.295 0.000 1.117 428 Q CA 0.683 56.113 55.803 -0.621 0.000 0.966 428 Q CB 0.421 28.783 28.738 -0.627 0.000 1.275 428 Q HN 0.213 nan 8.270 nan 0.000 0.429 429 K N 0.942 121.246 120.400 -0.161 0.000 2.249 429 K HA 0.268 4.586 4.320 -0.003 0.000 0.280 429 K C -0.079 176.422 176.600 -0.165 0.000 1.033 429 K CA -0.337 55.880 56.287 -0.117 0.000 0.946 429 K CB 0.682 33.121 32.500 -0.101 0.000 1.005 429 K HN 0.358 nan 8.250 nan 0.000 0.469 430 V N 2.266 121.977 119.914 -0.339 0.000 6.138 430 V HA 0.293 4.411 4.120 -0.003 0.000 0.265 430 V C -0.237 175.626 176.094 -0.386 0.000 1.524 430 V CA -0.295 61.697 62.300 -0.513 0.000 0.637 430 V CB 0.653 31.942 31.823 -0.891 0.000 1.405 430 V HN 1.030 nan 8.190 nan 0.000 0.360 431 T N 1.011 115.320 114.554 -0.408 0.000 3.613 431 T HA 0.082 4.430 4.350 -0.003 0.000 0.285 431 T C -1.085 173.533 174.700 -0.137 0.000 0.687 431 T CA -0.551 61.422 62.100 -0.212 0.000 0.967 431 T CB -0.645 68.148 68.868 -0.126 0.000 1.353 431 T HN 0.427 nan 8.240 nan 0.000 0.465 432 L N 4.324 125.514 121.223 -0.054 0.000 2.375 432 L HA 0.950 5.288 4.340 -0.003 0.000 0.268 432 L C 0.419 177.376 176.870 0.145 0.000 1.058 432 L CA -0.958 53.869 54.840 -0.021 0.000 0.803 432 L CB 1.436 43.447 42.059 -0.080 0.000 1.212 432 L HN 0.770 nan 8.230 nan 0.000 0.451 433 M N 1.816 121.464 119.600 0.081 0.000 2.447 433 M HA 0.361 4.839 4.480 -0.003 0.000 0.292 433 M C -2.146 174.208 176.300 0.089 0.000 1.083 433 M CA -0.627 54.814 55.300 0.236 0.000 0.907 433 M CB 1.694 34.376 32.600 0.137 0.000 1.829 433 M HN 0.318 nan 8.290 nan 0.000 0.518 434 L N 3.947 125.273 121.223 0.172 0.000 2.264 434 L HA 0.612 4.950 4.340 -0.003 0.000 0.289 434 L C -0.561 176.270 176.870 -0.064 0.000 1.044 434 L CA -0.266 54.577 54.840 0.006 0.000 0.807 434 L CB 1.376 43.423 42.059 -0.021 0.000 1.192 434 L HN 0.805 nan 8.230 nan 0.000 0.425 435 M N 2.867 122.419 119.600 -0.081 0.000 2.240 435 M HA 0.153 4.631 4.480 -0.003 0.000 0.333 435 M C -0.220 176.134 176.300 0.090 0.000 1.110 435 M CA -0.033 55.152 55.300 -0.192 0.000 1.173 435 M CB 0.246 32.684 32.600 -0.270 0.000 1.458 435 M HN 0.560 nan 8.290 nan 0.000 0.458 436 D N 1.187 121.835 120.400 0.413 0.000 2.392 436 D HA 0.231 4.870 4.640 -0.003 0.000 0.228 436 D C 0.388 176.893 176.300 0.342 0.000 1.074 436 D CA -0.113 54.248 54.000 0.602 0.000 0.838 436 D CB 0.837 42.023 40.800 0.644 0.000 1.067 436 D HN 0.487 nan 8.370 nan 0.000 0.511 437 Q N 2.245 122.185 119.800 0.234 0.000 2.472 437 Q HA 0.157 4.495 4.340 -0.003 0.000 0.208 437 Q C 1.151 177.192 176.000 0.070 0.000 0.958 437 Q CA 0.033 55.906 55.803 0.116 0.000 0.932 437 Q CB 0.527 29.331 28.738 0.111 0.000 1.007 437 Q HN 0.524 nan 8.270 nan 0.000 0.508 438 G N 0.403 109.237 108.800 0.057 0.000 2.651 438 G HA2 0.026 3.984 3.960 -0.003 0.000 0.260 438 G HA3 0.026 3.984 3.960 -0.003 0.000 0.260 438 G C 0.488 175.396 174.900 0.013 0.000 1.216 438 G CA -0.094 45.005 45.100 -0.002 0.000 0.913 438 G HN 0.160 nan 8.290 nan 0.000 0.535 439 S N -1.167 114.527 115.700 -0.011 0.000 2.489 439 S HA -0.052 4.416 4.470 -0.003 0.000 0.228 439 S C 2.119 176.705 174.600 -0.022 0.000 0.995 439 S CA 1.268 59.461 58.200 -0.011 0.000 0.934 439 S CB -0.186 63.004 63.200 -0.017 0.000 0.771 439 S HN 0.393 nan 8.310 nan 0.000 0.522 440 S N 1.709 117.390 115.700 -0.032 0.000 2.603 440 S HA 0.086 4.554 4.470 -0.003 0.000 0.229 440 S C 0.655 175.212 174.600 -0.071 0.000 0.972 440 S CA 0.281 58.454 58.200 -0.045 0.000 0.935 440 S CB -0.351 62.820 63.200 -0.048 0.000 0.769 440 S HN 0.735 nan 8.310 nan 0.000 0.536 441 R N 0.604 121.063 120.500 -0.069 0.000 3.679 441 R HA -0.222 4.116 4.340 -0.003 0.000 0.268 441 R C 0.274 176.299 176.300 -0.458 0.000 1.129 441 R CA 0.713 56.686 56.100 -0.212 0.000 0.747 441 R CB -1.829 28.350 30.300 -0.201 0.000 1.116 441 R HN 0.272 nan 8.270 nan 0.000 0.488 442 R N 2.227 122.628 120.500 -0.166 0.000 2.893 442 R HA 0.047 4.385 4.340 -0.003 0.000 0.243 442 R C -0.130 176.195 176.300 0.041 0.000 1.481 442 R CA -0.291 55.746 56.100 -0.104 0.000 1.250 442 R CB 0.173 30.472 30.300 -0.002 0.000 1.213 442 R HN 0.194 nan 8.270 nan 0.000 0.609 443 H N 1.997 121.109 119.070 0.070 0.000 2.671 443 H HA 0.125 4.679 4.556 -0.003 0.000 0.372 443 H C 0.013 175.322 175.328 -0.032 0.000 1.227 443 H CA -0.213 55.848 56.048 0.022 0.000 1.426 443 H CB 0.957 30.727 29.762 0.014 0.000 1.480 443 H HN 0.404 nan 8.280 nan 0.000 0.611 444 L N -0.049 121.194 121.223 0.034 0.000 2.354 444 L HA 0.676 5.014 4.340 -0.003 0.000 0.269 444 L C -0.184 176.683 176.870 -0.005 0.000 1.005 444 L CA -0.341 54.455 54.840 -0.072 0.000 0.819 444 L CB 1.970 43.895 42.059 -0.224 0.000 1.311 444 L HN 0.866 nan 8.230 nan 0.000 0.423 445 G N 2.365 111.102 108.800 -0.105 0.000 2.384 445 G HA2 0.245 4.203 3.960 -0.003 0.000 0.300 445 G HA3 0.245 4.203 3.960 -0.003 0.000 0.300 445 G C -2.417 172.483 174.900 0.000 0.000 1.582 445 G CA -0.596 44.550 45.100 0.077 0.000 0.875 445 G HN 0.499 nan 8.290 nan 0.000 0.628 446 D N -0.675 119.807 120.400 0.137 0.000 2.493 446 D HA 0.845 5.484 4.640 -0.003 0.000 0.239 446 D C -0.047 176.311 176.300 0.096 0.000 1.049 446 D CA 0.187 54.245 54.000 0.097 0.000 1.008 446 D CB 2.485 43.349 40.800 0.108 0.000 1.398 446 D HN 0.843 nan 8.370 nan 0.000 0.513 447 A N 0.221 123.071 122.820 0.051 0.000 2.569 447 A HA 0.856 5.175 4.320 -0.003 0.000 0.290 447 A C -1.655 175.949 177.584 0.033 0.000 1.136 447 A CA -0.617 51.358 52.037 -0.103 0.000 0.710 447 A CB 1.473 20.408 19.000 -0.108 0.000 1.303 447 A HN 0.465 nan 8.150 nan 0.000 0.413 448 F N -1.946 118.038 119.950 0.057 0.000 2.719 448 F HA 0.739 5.264 4.527 -0.003 0.000 0.309 448 F C -0.987 174.833 175.800 0.033 0.000 1.138 448 F CA -1.174 56.860 58.000 0.057 0.000 0.943 448 F CB 1.461 40.519 39.000 0.097 0.000 1.304 448 F HN 0.468 nan 8.300 nan 0.000 0.445 449 K N 2.744 123.331 120.400 0.311 0.000 2.299 449 K HA 0.555 4.873 4.320 -0.003 0.000 0.268 449 K C -2.750 173.965 176.600 0.191 0.000 1.075 449 K CA -1.933 54.448 56.287 0.157 0.000 0.936 449 K CB 0.634 33.169 32.500 0.059 0.000 1.228 449 K HN 0.353 nan 8.250 nan 0.000 0.454 450 P HA -0.144 nan 4.420 nan 0.000 0.252 450 P C -1.043 176.142 177.300 -0.191 0.000 1.147 450 P CA 0.238 63.222 63.100 -0.193 0.000 0.779 450 P CB 0.226 31.380 31.700 -0.909 0.000 0.733 451 D N 6.536 126.936 120.400 -0.001 0.000 2.450 451 D HA -0.010 4.628 4.640 -0.003 0.000 0.247 451 D C -1.032 175.338 176.300 0.116 0.000 1.162 451 D CA -1.569 52.468 54.000 0.063 0.000 0.879 451 D CB 0.511 41.370 40.800 0.098 0.000 1.163 451 D HN 0.193 nan 8.370 nan 0.000 0.472 452 P HA -0.185 nan 4.420 nan 0.000 0.214 452 P C 0.742 178.155 177.300 0.189 0.000 1.162 452 P CA 0.972 64.155 63.100 0.138 0.000 0.879 452 P CB 0.063 31.814 31.700 0.085 0.000 0.786 453 N N 0.050 118.832 118.700 0.137 0.000 2.493 453 N HA -0.086 4.652 4.740 -0.003 0.000 0.191 453 N C 0.966 176.553 175.510 0.129 0.000 1.041 453 N CA 0.657 53.777 53.050 0.116 0.000 0.904 453 N CB -0.274 38.262 38.487 0.082 0.000 0.948 453 N HN 0.194 nan 8.380 nan 0.000 0.446 454 S N 0.106 115.920 115.700 0.190 0.000 2.565 454 S HA 0.155 4.623 4.470 -0.003 0.000 0.274 454 S C 1.214 175.883 174.600 0.115 0.000 1.309 454 S CA -0.769 57.522 58.200 0.152 0.000 1.043 454 S CB 0.891 64.198 63.200 0.179 0.000 0.939 454 S HN 0.291 nan 8.310 nan 0.000 0.504 455 S N 3.336 119.049 115.700 0.022 0.000 2.584 455 S HA -0.051 4.417 4.470 -0.003 0.000 0.240 455 S C 1.438 175.973 174.600 -0.109 0.000 0.975 455 S CA 0.716 58.900 58.200 -0.026 0.000 0.949 455 S CB -0.275 62.899 63.200 -0.042 0.000 0.761 455 S HN 0.586 nan 8.310 nan 0.000 0.536 456 S N 0.821 116.391 115.700 -0.218 0.000 2.470 456 S HA 0.247 4.715 4.470 -0.003 0.000 0.225 456 S C 0.542 174.753 174.600 -0.648 0.000 1.006 456 S CA 0.345 58.224 58.200 -0.535 0.000 0.934 456 S CB -0.256 62.427 63.200 -0.862 0.000 0.778 456 S HN 0.676 nan 8.310 nan 0.000 0.517 457 F N 2.107 122.119 119.950 0.103 0.000 2.683 457 F HA 0.328 4.853 4.527 -0.003 0.000 0.306 457 F C 0.907 176.870 175.800 0.273 0.000 1.102 457 F CA -1.006 57.124 58.000 0.216 0.000 1.244 457 F CB -0.191 39.010 39.000 0.335 0.000 1.029 457 F HN 0.007 nan 8.300 nan 0.000 0.545 458 K N 0.570 121.106 120.400 0.228 0.000 2.410 458 K HA 0.002 4.320 4.320 -0.003 0.000 0.259 458 K C 0.442 176.981 176.600 -0.102 0.000 1.099 458 K CA -0.463 55.895 56.287 0.119 0.000 0.844 458 K CB 0.212 32.706 32.500 -0.011 0.000 1.096 458 K HN -0.169 nan 8.250 nan 0.000 0.504 459 K N 1.770 121.906 120.400 -0.440 0.000 2.267 459 K HA 0.236 4.554 4.320 -0.003 0.000 0.282 459 K C -2.466 173.699 176.600 -0.725 0.000 1.078 459 K CA -2.233 53.287 56.287 -1.278 0.000 0.903 459 K CB 0.767 32.637 32.500 -1.050 0.000 1.111 459 K HN 0.337 nan 8.250 nan 0.000 0.475 460 P HA -0.073 nan 4.420 nan 0.000 0.259 460 P C -0.050 177.100 177.300 -0.250 0.000 1.155 460 P CA 0.412 63.310 63.100 -0.337 0.000 0.759 460 P CB 0.646 32.202 31.700 -0.240 0.000 0.753 461 T N 1.452 115.900 114.554 -0.177 0.000 3.031 461 T HA 0.174 4.522 4.350 -0.003 0.000 0.236 461 T C 0.962 175.599 174.700 -0.105 0.000 1.005 461 T CA 0.970 62.991 62.100 -0.131 0.000 1.230 461 T CB -0.304 68.500 68.868 -0.107 0.000 0.913 461 T HN 0.509 nan 8.240 nan 0.000 0.419 462 G N 0.288 109.030 108.800 -0.098 0.000 2.462 462 G HA2 0.391 4.350 3.960 -0.003 0.000 0.319 462 G HA3 0.391 4.350 3.960 -0.003 0.000 0.319 462 G C 0.457 175.304 174.900 -0.089 0.000 1.171 462 G CA -0.375 44.674 45.100 -0.084 0.000 0.920 462 G HN 0.115 nan 8.290 nan 0.000 0.499 463 E N -0.737 119.414 120.200 -0.082 0.000 2.549 463 E HA -0.281 4.067 4.350 -0.003 0.000 0.249 463 E C 1.094 177.636 176.600 -0.097 0.000 1.084 463 E CA 2.316 58.664 56.400 -0.088 0.000 1.243 463 E CB -0.306 29.333 29.700 -0.101 0.000 1.105 463 E HN 0.649 nan 8.360 nan 0.000 0.477 464 M N -0.963 118.571 119.600 -0.110 0.000 2.322 464 M HA 0.412 4.890 4.480 -0.003 0.000 0.285 464 M C -0.474 175.748 176.300 -0.130 0.000 1.119 464 M CA -0.823 54.404 55.300 -0.122 0.000 0.953 464 M CB 1.843 34.361 32.600 -0.138 0.000 1.701 464 M HN -0.347 nan 8.290 nan 0.000 0.479 465 N N 1.572 120.182 118.700 -0.150 0.000 2.178 465 N HA 0.238 4.976 4.740 -0.003 0.000 0.222 465 N C -0.380 175.029 175.510 -0.169 0.000 1.350 465 N CA 0.129 53.078 53.050 -0.167 0.000 0.874 465 N CB 0.406 38.772 38.487 -0.201 0.000 1.086 465 N HN 0.588 nan 8.380 nan 0.000 0.452 466 I N 0.960 121.420 120.570 -0.184 0.000 2.474 466 I HA 0.140 4.308 4.170 -0.003 0.000 0.287 466 I C 0.993 176.988 176.117 -0.203 0.000 1.048 466 I CA -0.461 60.738 61.300 -0.169 0.000 1.383 466 I CB 0.169 38.077 38.000 -0.153 0.000 1.412 466 I HN 0.532 nan 8.210 nan 0.000 0.531 467 A N 5.328 128.050 122.820 -0.164 0.000 2.482 467 A HA 0.323 4.641 4.320 -0.003 0.000 0.249 467 A C 0.366 177.903 177.584 -0.077 0.000 1.114 467 A CA 0.182 52.138 52.037 -0.135 0.000 0.797 467 A CB 0.263 19.108 19.000 -0.258 0.000 1.067 467 A HN 0.747 nan 8.150 nan 0.000 0.514 468 S N -1.588 114.221 115.700 0.181 0.000 2.596 468 S HA 0.557 5.025 4.470 -0.003 0.000 0.305 468 S C -0.265 174.703 174.600 0.614 0.000 1.086 468 S CA 0.569 58.962 58.200 0.321 0.000 0.909 468 S CB 0.357 63.602 63.200 0.075 0.000 1.106 468 S HN 2.407 nan 8.310 nan 0.000 0.450 469 G N 1.943 111.093 108.800 0.583 0.000 2.725 469 G HA2 0.441 4.399 3.960 -0.003 0.000 0.098 469 G HA3 0.441 4.399 3.960 -0.003 0.000 0.098 469 G C -1.410 173.555 174.900 0.109 0.000 1.188 469 G CA 0.338 45.588 45.100 0.250 0.000 1.237 469 G HN 1.311 nan 8.290 nan 0.000 0.596 470 C N 1.365 120.589 119.300 -0.127 0.000 2.781 470 C HA 0.472 4.930 4.460 -0.003 0.000 0.348 470 C C -1.690 173.265 174.990 -0.059 0.000 1.051 470 C CA -0.715 58.325 59.018 0.037 0.000 1.347 470 C CB 1.645 29.506 27.740 0.201 0.000 1.846 470 C HN 0.495 nan 8.230 nan 0.000 0.473 471 P HA -0.110 nan 4.420 nan 0.000 0.219 471 P C 0.857 178.238 177.300 0.135 0.000 1.146 471 P CA 1.417 64.585 63.100 0.114 0.000 0.808 471 P CB 0.062 31.859 31.700 0.162 0.000 0.779 472 V N -5.178 114.841 119.914 0.175 0.000 2.776 472 V HA 0.290 4.408 4.120 -0.003 0.000 0.332 472 V C 1.107 177.370 176.094 0.281 0.000 1.201 472 V CA -0.570 61.940 62.300 0.350 0.000 1.401 472 V CB -1.472 30.539 31.823 0.313 0.000 1.552 472 V HN -0.127 nan 8.190 nan 0.000 0.605 473 F N 2.371 122.348 119.950 0.045 0.000 2.026 473 F HA 0.042 4.568 4.527 -0.003 0.000 0.296 473 F C 0.947 176.715 175.800 -0.054 0.000 1.133 473 F CA 2.048 60.036 58.000 -0.021 0.000 1.188 473 F CB 0.427 39.388 39.000 -0.066 0.000 0.968 473 F HN 0.243 nan 8.300 nan 0.000 0.476 474 V N -0.829 119.134 119.914 0.082 0.000 3.007 474 V HA 0.674 4.792 4.120 -0.003 0.000 0.311 474 V C -0.353 175.581 176.094 -0.266 0.000 1.120 474 V CA -1.176 61.047 62.300 -0.129 0.000 0.980 474 V CB 0.993 32.798 31.823 -0.031 0.000 1.033 474 V HN 0.303 nan 8.190 nan 0.000 0.429 475 A N 1.567 124.120 122.820 -0.445 0.000 2.450 475 A HA 0.323 4.642 4.320 -0.003 0.000 0.255 475 A C 1.065 178.608 177.584 -0.068 0.000 1.096 475 A CA -0.117 51.640 52.037 -0.466 0.000 0.778 475 A CB 0.258 19.055 19.000 -0.337 0.000 1.031 475 A HN 0.960 nan 8.150 nan 0.000 0.494 476 Q N 1.280 121.122 119.800 0.069 0.000 2.062 476 Q HA -0.218 4.120 4.340 -0.003 0.000 0.209 476 Q C 2.092 178.143 176.000 0.085 0.000 0.996 476 Q CA 2.279 58.153 55.803 0.118 0.000 0.859 476 Q CB -0.493 28.332 28.738 0.146 0.000 0.920 476 Q HN 0.975 nan 8.270 nan 0.000 0.415 477 T N 0.461 115.055 114.554 0.067 0.000 2.544 477 T HA -0.192 4.157 4.350 -0.003 0.000 0.264 477 T C 1.993 176.712 174.700 0.032 0.000 1.096 477 T CA 1.956 64.083 62.100 0.046 0.000 1.181 477 T CB -0.464 68.428 68.868 0.040 0.000 0.864 477 T HN 0.132 nan 8.240 nan 0.000 0.415 478 V N 1.917 121.840 119.914 0.015 0.000 2.317 478 V HA -0.159 3.959 4.120 -0.003 0.000 0.251 478 V C 2.542 178.697 176.094 0.102 0.000 1.065 478 V CA 2.197 64.516 62.300 0.033 0.000 1.049 478 V CB -0.890 30.936 31.823 0.004 0.000 0.651 478 V HN 0.560 nan 8.190 nan 0.000 0.450 479 L N 0.412 121.703 121.223 0.113 0.000 1.910 479 L HA -0.220 4.118 4.340 -0.003 0.000 0.221 479 L C 2.364 179.305 176.870 0.117 0.000 1.084 479 L CA 2.498 57.455 54.840 0.196 0.000 0.779 479 L CB -1.076 41.060 42.059 0.129 0.000 0.888 479 L HN 0.319 nan 8.230 nan 0.000 0.432 480 E N -0.527 119.692 120.200 0.031 0.000 2.301 480 E HA -0.239 4.109 4.350 -0.003 0.000 0.202 480 E C 0.998 177.563 176.600 -0.058 0.000 1.017 480 E CA 1.358 57.727 56.400 -0.052 0.000 0.831 480 E CB -0.103 29.594 29.700 -0.005 0.000 0.742 480 E HN 0.582 nan 8.360 nan 0.000 0.491 481 N N -0.508 118.171 118.700 -0.036 0.000 2.230 481 N HA 0.070 4.808 4.740 -0.003 0.000 0.202 481 N C 0.215 175.652 175.510 -0.122 0.000 1.119 481 N CA 0.320 53.332 53.050 -0.062 0.000 0.851 481 N CB 1.213 39.681 38.487 -0.033 0.000 0.990 481 N HN 0.021 nan 8.380 nan 0.000 0.497 482 G N 0.038 108.719 108.800 -0.198 0.000 2.601 482 G HA2 0.277 4.235 3.960 -0.003 0.000 0.317 482 G HA3 0.277 4.235 3.960 -0.003 0.000 0.317 482 G C 0.404 174.949 174.900 -0.591 0.000 1.246 482 G CA -0.374 44.443 45.100 -0.472 0.000 1.012 482 G HN 0.092 nan 8.290 nan 0.000 0.494 483 T N -1.771 112.332 114.554 -0.750 0.000 3.406 483 T HA 0.183 4.531 4.350 -0.003 0.000 0.244 483 T C 0.476 174.962 174.700 -0.357 0.000 0.949 483 T CA 0.062 61.898 62.100 -0.442 0.000 0.926 483 T CB -0.557 68.152 68.868 -0.265 0.000 1.089 483 T HN 0.415 nan 8.240 nan 0.000 0.604 484 Y N 0.061 120.350 120.300 -0.018 0.000 2.500 484 Y HA 0.456 5.004 4.550 -0.003 0.000 0.284 484 Y C 1.294 177.171 175.900 -0.039 0.000 1.118 484 Y CA -1.708 56.390 58.100 -0.003 0.000 1.241 484 Y CB 0.045 38.504 38.460 -0.002 0.000 1.171 484 Y HN 0.275 nan 8.280 nan 0.000 0.540 485 I N 2.929 123.500 120.570 0.003 0.000 2.452 485 I HA 0.125 4.293 4.170 -0.003 0.000 0.287 485 I C -0.044 176.038 176.117 -0.058 0.000 1.079 485 I CA 0.152 61.385 61.300 -0.111 0.000 1.387 485 I CB 0.417 38.258 38.000 -0.266 0.000 1.404 485 I HN 0.178 nan 8.210 nan 0.000 0.522 486 K N 4.935 125.328 120.400 -0.012 0.000 2.525 486 K HA 0.253 4.571 4.320 -0.003 0.000 0.254 486 K C -0.786 175.833 176.600 0.032 0.000 0.934 486 K CA -0.511 55.785 56.287 0.015 0.000 0.802 486 K CB 1.226 33.756 32.500 0.049 0.000 1.295 486 K HN 0.470 nan 8.250 nan 0.000 0.433 487 D N 2.825 123.238 120.400 0.022 0.000 2.701 487 D HA -0.205 4.433 4.640 -0.003 0.000 0.235 487 D C -0.856 175.461 176.300 0.028 0.000 1.155 487 D CA 1.811 55.829 54.000 0.030 0.000 0.649 487 D CB -0.813 40.017 40.800 0.049 0.000 1.050 487 D HN 0.819 nan 8.370 nan 0.000 0.425 488 D N -0.701 119.709 120.400 0.017 0.000 2.697 488 D HA -0.232 4.406 4.640 -0.003 0.000 0.235 488 D C -0.760 175.561 176.300 0.036 0.000 1.167 488 D CA 1.918 55.941 54.000 0.038 0.000 0.656 488 D CB -0.682 40.150 40.800 0.052 0.000 1.025 488 D HN 0.455 nan 8.370 nan 0.000 0.419 489 T N -0.687 113.869 114.554 0.004 0.000 3.003 489 T HA 0.586 4.934 4.350 -0.003 0.000 0.354 489 T C -0.964 173.682 174.700 -0.089 0.000 1.651 489 T CA -0.291 61.773 62.100 -0.059 0.000 1.103 489 T CB 0.702 69.522 68.868 -0.079 0.000 1.450 489 T HN 0.477 nan 8.240 nan 0.000 0.484 490 I N -0.401 120.021 120.570 -0.245 0.000 3.102 490 I HA 0.812 4.980 4.170 -0.003 0.000 0.310 490 I C -1.804 174.015 176.117 -0.496 0.000 1.246 490 I CA -1.465 59.730 61.300 -0.175 0.000 0.979 490 I CB 2.231 40.203 38.000 -0.047 0.000 1.267 490 I HN 0.504 nan 8.210 nan 0.000 0.451 491 F N 3.204 123.113 119.950 -0.068 0.000 2.460 491 F HA 0.634 5.159 4.527 -0.003 0.000 0.341 491 F C -0.093 175.646 175.800 -0.101 0.000 1.130 491 F CA -0.556 57.397 58.000 -0.078 0.000 0.962 491 F CB 1.540 40.505 39.000 -0.058 0.000 1.171 491 F HN 0.201 nan 8.300 nan 0.000 0.436 492 I N 3.339 123.914 120.570 0.008 0.000 2.488 492 I HA 0.417 4.585 4.170 -0.003 0.000 0.299 492 I C -0.223 175.915 176.117 0.034 0.000 0.984 492 I CA -0.784 60.502 61.300 -0.024 0.000 1.250 492 I CB 1.828 39.780 38.000 -0.079 0.000 1.389 492 I HN 0.501 nan 8.210 nan 0.000 0.488 493 K N 4.793 125.180 120.400 -0.021 0.000 2.427 493 K HA 0.654 4.972 4.320 -0.003 0.000 0.252 493 K C -1.901 174.654 176.600 -0.076 0.000 0.931 493 K CA -0.529 55.729 56.287 -0.048 0.000 0.793 493 K CB 2.423 34.890 32.500 -0.055 0.000 1.211 493 K HN 0.403 nan 8.250 nan 0.000 0.426 494 V N 5.466 125.302 119.914 -0.130 0.000 2.581 494 V HA 0.539 4.657 4.120 -0.003 0.000 0.303 494 V C -0.484 175.550 176.094 -0.100 0.000 1.041 494 V CA -0.754 61.475 62.300 -0.119 0.000 0.907 494 V CB 1.771 33.538 31.823 -0.093 0.000 0.994 494 V HN 0.699 nan 8.190 nan 0.000 0.442 495 I N 4.678 125.194 120.570 -0.089 0.000 2.542 495 I HA 0.300 4.468 4.170 -0.003 0.000 0.278 495 I C -0.631 175.440 176.117 -0.076 0.000 1.069 495 I CA -0.426 60.846 61.300 -0.048 0.000 1.100 495 I CB 1.821 39.793 38.000 -0.047 0.000 1.204 495 I HN 0.237 nan 8.210 nan 0.000 0.470 496 V N 4.293 124.207 119.914 0.001 0.000 2.530 496 V HA 0.085 4.203 4.120 -0.003 0.000 0.282 496 V C 0.219 176.321 176.094 0.012 0.000 1.048 496 V CA -0.163 62.130 62.300 -0.012 0.000 0.997 496 V CB 1.649 33.545 31.823 0.122 0.000 0.987 496 V HN 0.641 nan 8.190 nan 0.000 0.477 497 D N 3.212 123.592 120.400 -0.034 0.000 2.414 497 D HA 0.228 4.866 4.640 -0.003 0.000 0.242 497 D C 0.883 177.172 176.300 -0.018 0.000 1.129 497 D CA 0.628 54.606 54.000 -0.036 0.000 0.885 497 D CB 1.261 42.020 40.800 -0.070 0.000 1.198 497 D HN 0.735 nan 8.370 nan 0.000 0.437 498 T N -1.273 113.278 114.554 -0.004 0.000 3.130 498 T HA 0.073 4.421 4.350 -0.003 0.000 0.288 498 T C 1.473 176.171 174.700 -0.003 0.000 0.936 498 T CA 0.285 62.391 62.100 0.009 0.000 0.897 498 T CB -0.388 68.501 68.868 0.035 0.000 1.178 498 T HN 0.302 nan 8.240 nan 0.000 0.543 499 S N 2.317 118.009 115.700 -0.013 0.000 2.348 499 S HA -0.040 4.428 4.470 -0.003 0.000 0.219 499 S C 0.900 175.487 174.600 -0.021 0.000 1.033 499 S CA 0.888 59.080 58.200 -0.013 0.000 0.974 499 S CB -0.884 62.308 63.200 -0.013 0.000 0.868 499 S HN 0.365 nan 8.310 nan 0.000 0.459 500 D N 1.867 122.247 120.400 -0.033 0.000 2.826 500 D HA 0.341 4.979 4.640 -0.003 0.000 0.247 500 D C -0.345 175.925 176.300 -0.049 0.000 1.238 500 D CA 0.337 54.312 54.000 -0.041 0.000 0.894 500 D CB -0.296 40.473 40.800 -0.053 0.000 1.100 500 D HN 0.346 nan 8.370 nan 0.000 0.453 501 L N 0.314 121.516 121.223 -0.035 0.000 2.673 501 L HA 0.288 4.626 4.340 -0.003 0.000 0.255 501 L C -2.717 174.140 176.870 -0.022 0.000 1.015 501 L CA -1.650 53.170 54.840 -0.033 0.000 0.930 501 L CB 1.497 43.541 42.059 -0.025 0.000 1.185 501 L HN -0.157 nan 8.230 nan 0.000 0.457 502 P HA 0.098 nan 4.420 nan 0.000 0.266 502 P C -0.781 176.508 177.300 -0.018 0.000 1.193 502 P CA 0.194 63.284 63.100 -0.017 0.000 0.770 502 P CB 0.708 32.398 31.700 -0.016 0.000 0.836 503 D N 1.177 121.572 120.400 -0.008 0.000 2.539 503 D HA 0.317 4.955 4.640 -0.003 0.000 0.276 503 D C -1.506 174.792 176.300 -0.002 0.000 1.206 503 D CA -0.880 53.118 54.000 -0.003 0.000 1.081 503 D CB -0.065 40.743 40.800 0.013 0.000 1.142 503 D HN 0.276 nan 8.370 nan 0.000 0.595 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.102 63.100 0.003 0.000 0.800 504 P CB 0.000 31.712 31.700 0.020 0.000 0.726