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 2gkw_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 0.000 175.504 175.510 -0.010 0.000 1.280 313 N CA 0.000 53.045 53.050 -0.007 0.000 0.885 313 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 314 T N -2.248 112.301 114.554 -0.008 0.000 2.848 314 T HA -0.071 4.276 4.350 -0.004 0.000 0.269 314 T C 2.038 176.729 174.700 -0.014 0.000 1.081 314 T CA 1.801 63.895 62.100 -0.010 0.000 1.125 314 T CB -0.894 67.969 68.868 -0.007 0.000 0.848 314 T HN 0.307 nan 8.240 nan 0.000 0.503 315 G N 1.722 110.513 108.800 -0.014 0.000 2.459 315 G HA2 -0.095 3.862 3.960 -0.004 0.000 0.217 315 G HA3 -0.095 3.862 3.960 -0.004 0.000 0.217 315 G C 1.367 176.252 174.900 -0.025 0.000 1.183 315 G CA 0.904 45.993 45.100 -0.018 0.000 0.776 315 G HN 0.441 nan 8.290 nan 0.000 0.552 316 L N 0.446 121.655 121.223 -0.023 0.000 2.012 316 L HA -0.030 4.307 4.340 -0.004 0.000 0.210 316 L C 2.883 179.729 176.870 -0.039 0.000 1.073 316 L CA 0.960 55.782 54.840 -0.030 0.000 0.748 316 L CB -0.813 41.232 42.059 -0.022 0.000 0.891 316 L HN 0.090 nan 8.230 nan 0.000 0.431 317 L N -0.658 120.548 121.223 -0.029 0.000 2.012 317 L HA -0.226 4.112 4.340 -0.004 0.000 0.210 317 L C 2.517 179.361 176.870 -0.043 0.000 1.073 317 L CA 1.740 56.562 54.840 -0.030 0.000 0.748 317 L CB -1.464 40.586 42.059 -0.014 0.000 0.891 317 L HN 0.400 nan 8.230 nan 0.000 0.431 318 E N -0.410 119.769 120.200 -0.034 0.000 2.110 318 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 318 E C 2.278 178.846 176.600 -0.054 0.000 0.988 318 E CA 1.477 57.855 56.400 -0.036 0.000 0.804 318 E CB 0.043 29.729 29.700 -0.024 0.000 0.745 318 E HN 0.391 nan 8.360 nan 0.000 0.458 319 S N 0.773 116.437 115.700 -0.059 0.000 2.348 319 S HA -0.189 4.279 4.470 -0.004 0.000 0.221 319 S C 1.879 176.406 174.600 -0.122 0.000 1.033 319 S CA 0.921 59.078 58.200 -0.072 0.000 1.010 319 S CB -0.205 62.959 63.200 -0.060 0.000 0.891 319 S HN 0.215 nan 8.310 nan 0.000 0.442 320 Q N 1.100 120.806 119.800 -0.157 0.000 2.061 320 Q HA -0.012 4.325 4.340 -0.004 0.000 0.204 320 Q C 2.344 178.102 176.000 -0.404 0.000 0.984 320 Q CA 1.132 56.748 55.803 -0.311 0.000 0.846 320 Q CB -0.889 27.694 28.738 -0.258 0.000 0.902 320 Q HN 0.492 nan 8.270 nan 0.000 0.421 321 L N 0.266 121.375 121.223 -0.191 0.000 1.990 321 L HA -0.237 4.100 4.340 -0.004 0.000 0.213 321 L C 2.671 179.501 176.870 -0.067 0.000 1.072 321 L CA 1.494 56.284 54.840 -0.083 0.000 0.755 321 L CB -0.673 41.372 42.059 -0.023 0.000 0.889 321 L HN 0.220 nan 8.230 nan 0.000 0.432 322 S N -0.341 115.315 115.700 -0.072 0.000 2.365 322 S HA -0.298 4.169 4.470 -0.004 0.000 0.225 322 S C 2.178 176.746 174.600 -0.053 0.000 1.039 322 S CA 1.918 60.089 58.200 -0.049 0.000 1.033 322 S CB -0.218 62.954 63.200 -0.047 0.000 0.887 322 S HN 0.325 nan 8.310 nan 0.000 0.447 323 R N -0.456 119.981 120.500 -0.104 0.000 2.080 323 R HA -0.134 4.204 4.340 -0.004 0.000 0.236 323 R C 2.251 178.550 176.300 -0.001 0.000 1.137 323 R CA 2.178 58.229 56.100 -0.081 0.000 0.943 323 R CB -0.603 29.616 30.300 -0.134 0.000 0.846 323 R HN 0.677 nan 8.270 nan 0.000 0.431 324 H N -0.501 118.546 119.070 -0.038 0.000 2.352 324 H HA -0.168 4.386 4.556 -0.004 0.000 0.299 324 H C 1.963 177.255 175.328 -0.062 0.000 1.097 324 H CA 1.203 57.221 56.048 -0.050 0.000 1.311 324 H CB -0.100 29.644 29.762 -0.031 0.000 1.377 324 H HN 0.433 nan 8.280 nan 0.000 0.504 325 D N 0.907 121.357 120.400 0.084 0.000 2.104 325 D HA -0.185 4.453 4.640 -0.004 0.000 0.194 325 D C 1.881 178.180 176.300 -0.002 0.000 0.994 325 D CA 1.332 55.349 54.000 0.029 0.000 0.830 325 D CB 0.114 40.925 40.800 0.019 0.000 0.959 325 D HN 0.515 nan 8.370 nan 0.000 0.452 326 Q N -0.259 119.537 119.800 -0.008 0.000 2.096 326 Q HA -0.184 4.154 4.340 -0.004 0.000 0.204 326 Q C 2.267 178.234 176.000 -0.055 0.000 0.982 326 Q CA 1.449 57.239 55.803 -0.022 0.000 0.850 326 Q CB -0.114 28.613 28.738 -0.019 0.000 0.901 326 Q HN 0.285 nan 8.270 nan 0.000 0.422 327 M N 0.489 120.038 119.600 -0.085 0.000 2.080 327 M HA -0.179 4.299 4.480 -0.004 0.000 0.260 327 M C 1.815 177.904 176.300 -0.351 0.000 1.068 327 M CA 1.533 56.694 55.300 -0.231 0.000 1.109 327 M CB -0.088 32.374 32.600 -0.230 0.000 1.342 327 M HN 0.154 nan 8.290 nan 0.000 0.405 328 L N -0.992 120.113 121.223 -0.197 0.000 2.079 328 L HA -0.247 4.091 4.340 -0.004 0.000 0.210 328 L C 2.362 179.220 176.870 -0.020 0.000 1.081 328 L CA 1.302 56.084 54.840 -0.098 0.000 0.752 328 L CB -0.742 41.302 42.059 -0.024 0.000 0.896 328 L HN 0.324 nan 8.230 nan 0.000 0.433 329 S N -0.674 115.012 115.700 -0.024 0.000 2.356 329 S HA -0.156 4.312 4.470 -0.004 0.000 0.223 329 S C 2.039 176.655 174.600 0.028 0.000 1.032 329 S CA 1.323 59.527 58.200 0.008 0.000 1.005 329 S CB -0.278 62.922 63.200 0.001 0.000 0.867 329 S HN 0.167 nan 8.310 nan 0.000 0.449 330 V N 1.938 121.856 119.914 0.008 0.000 2.287 330 V HA -0.224 3.893 4.120 -0.004 0.000 0.248 330 V C 2.267 178.455 176.094 0.156 0.000 1.053 330 V CA 1.957 64.291 62.300 0.057 0.000 1.027 330 V CB -0.929 30.917 31.823 0.038 0.000 0.646 330 V HN 0.458 nan 8.190 nan 0.000 0.447 331 H N 0.021 119.102 119.070 0.018 0.000 2.353 331 H HA -0.160 4.393 4.556 -0.004 0.000 0.298 331 H C 2.282 177.621 175.328 0.020 0.000 1.103 331 H CA 1.743 57.801 56.048 0.017 0.000 1.293 331 H CB -0.592 29.178 29.762 0.014 0.000 1.372 331 H HN 0.419 nan 8.280 nan 0.000 0.501 332 D N 0.029 120.518 120.400 0.149 0.000 2.144 332 D HA -0.097 4.541 4.640 -0.004 0.000 0.199 332 D C 2.393 178.734 176.300 0.068 0.000 0.984 332 D CA 0.714 54.766 54.000 0.087 0.000 0.834 332 D CB -0.125 40.712 40.800 0.062 0.000 0.955 332 D HN 0.339 nan 8.370 nan 0.000 0.465 333 I N 0.632 121.243 120.570 0.068 0.000 2.202 333 I HA -0.203 3.965 4.170 -0.004 0.000 0.242 333 I C 2.625 178.774 176.117 0.054 0.000 1.091 333 I CA 0.658 61.989 61.300 0.053 0.000 1.368 333 I CB -0.097 37.931 38.000 0.047 0.000 1.058 333 I HN -0.119 nan 8.210 nan 0.000 0.410 334 R N 0.767 121.306 120.500 0.065 0.000 2.112 334 R HA -0.199 4.139 4.340 -0.004 0.000 0.242 334 R C 2.320 178.642 176.300 0.037 0.000 1.137 334 R CA 1.645 57.773 56.100 0.047 0.000 0.944 334 R CB -0.982 29.346 30.300 0.047 0.000 0.857 334 R HN 0.381 nan 8.270 nan 0.000 0.435 335 L N 0.056 121.304 121.223 0.042 0.000 1.989 335 L HA -0.206 4.132 4.340 -0.004 0.000 0.211 335 L C 2.787 179.693 176.870 0.061 0.000 1.071 335 L CA 1.563 56.432 54.840 0.047 0.000 0.749 335 L CB -0.740 41.346 42.059 0.045 0.000 0.890 335 L HN 0.222 nan 8.230 nan 0.000 0.431 336 A N -0.090 122.763 122.820 0.054 0.000 1.883 336 A HA -0.270 4.048 4.320 -0.004 0.000 0.217 336 A C 1.900 179.517 177.584 0.056 0.000 1.186 336 A CA 2.211 54.281 52.037 0.053 0.000 0.624 336 A CB -0.698 18.327 19.000 0.043 0.000 0.822 336 A HN 0.399 nan 8.150 nan 0.000 0.444 337 D N -0.376 120.052 120.400 0.046 0.000 2.182 337 D HA -0.154 4.484 4.640 -0.004 0.000 0.201 337 D C 1.963 178.287 176.300 0.041 0.000 0.986 337 D CA 1.406 55.429 54.000 0.039 0.000 0.847 337 D CB -0.324 40.493 40.800 0.028 0.000 0.942 337 D HN 0.559 nan 8.370 nan 0.000 0.467 338 M N 0.032 119.663 119.600 0.053 0.000 2.288 338 M HA -0.068 4.409 4.480 -0.004 0.000 0.266 338 M C 1.345 177.747 176.300 0.170 0.000 1.072 338 M CA 0.795 56.129 55.300 0.057 0.000 1.132 338 M CB -0.030 32.613 32.600 0.072 0.000 1.386 338 M HN -0.124 nan 8.290 nan 0.000 0.432 339 D N 1.062 121.572 120.400 0.183 0.000 2.123 339 D HA -0.143 4.495 4.640 -0.004 0.000 0.196 339 D C 2.100 178.508 176.300 0.179 0.000 0.992 339 D CA 1.082 55.208 54.000 0.209 0.000 0.833 339 D CB -0.187 40.681 40.800 0.114 0.000 0.954 339 D HN 0.201 nan 8.370 nan 0.000 0.455 340 L N 1.050 122.339 121.223 0.111 0.000 1.994 340 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 340 L C 2.526 179.447 176.870 0.085 0.000 1.071 340 L CA 1.433 56.322 54.840 0.081 0.000 0.745 340 L CB -0.797 41.293 42.059 0.053 0.000 0.892 340 L HN -0.016 nan 8.230 nan 0.000 0.431 341 R N -1.324 119.208 120.500 0.052 0.000 2.096 341 R HA -0.241 4.097 4.340 -0.004 0.000 0.240 341 R C 2.413 178.717 176.300 0.008 0.000 1.139 341 R CA 1.909 58.007 56.100 -0.003 0.000 0.952 341 R CB -0.454 29.796 30.300 -0.084 0.000 0.854 341 R HN 0.210 nan 8.270 nan 0.000 0.436 342 F N 0.883 120.857 119.950 0.040 0.000 2.095 342 F HA -0.294 4.231 4.527 -0.003 0.000 0.298 342 F C 2.688 178.517 175.800 0.048 0.000 1.104 342 F CA 1.742 59.767 58.000 0.042 0.000 1.232 342 F CB -0.141 38.879 39.000 0.033 0.000 0.987 342 F HN 0.176 nan 8.300 nan 0.000 0.475 343 Q N -0.297 119.653 119.800 0.250 0.000 2.045 343 Q HA -0.230 4.108 4.340 -0.004 0.000 0.206 343 Q C 2.298 178.374 176.000 0.126 0.000 0.991 343 Q CA 2.200 58.096 55.803 0.156 0.000 0.851 343 Q CB -0.685 28.117 28.738 0.108 0.000 0.911 343 Q HN 0.268 nan 8.270 nan 0.000 0.418 344 V N 0.891 120.868 119.914 0.104 0.000 2.255 344 V HA -0.274 3.844 4.120 -0.004 0.000 0.247 344 V C 2.210 178.374 176.094 0.117 0.000 1.051 344 V CA 1.682 64.036 62.300 0.090 0.000 1.018 344 V CB -0.634 31.237 31.823 0.080 0.000 0.641 344 V HN 0.321 nan 8.190 nan 0.000 0.445 345 L N 0.312 121.609 121.223 0.123 0.000 2.042 345 L HA -0.193 4.145 4.340 -0.004 0.000 0.210 345 L C 2.335 179.307 176.870 0.171 0.000 1.076 345 L CA 1.960 56.884 54.840 0.141 0.000 0.749 345 L CB -0.805 41.308 42.059 0.090 0.000 0.893 345 L HN 0.391 nan 8.230 nan 0.000 0.432 346 E N -1.524 118.785 120.200 0.183 0.000 2.409 346 E HA -0.113 4.235 4.350 -0.004 0.000 0.198 346 E C 0.903 177.585 176.600 0.136 0.000 1.024 346 E CA 1.142 57.643 56.400 0.168 0.000 0.861 346 E CB -0.051 29.748 29.700 0.164 0.000 0.788 346 E HN 0.676 nan 8.360 nan 0.000 0.521 347 T N -2.848 111.781 114.554 0.125 0.000 3.200 347 T HA 0.498 4.846 4.350 -0.004 0.000 0.284 347 T C 0.299 175.052 174.700 0.088 0.000 1.009 347 T CA -0.347 61.815 62.100 0.102 0.000 0.907 347 T CB 0.652 69.572 68.868 0.087 0.000 1.120 347 T HN 0.058 nan 8.240 nan 0.000 0.534 348 A N 1.370 124.255 122.820 0.107 0.000 2.407 348 A HA 0.675 4.992 4.320 -0.004 0.000 0.248 348 A C 0.413 177.972 177.584 -0.042 0.000 1.082 348 A CA -0.425 51.636 52.037 0.040 0.000 0.785 348 A CB 0.411 19.467 19.000 0.094 0.000 1.020 348 A HN 0.549 nan 8.150 nan 0.000 0.489 349 S N 0.692 116.286 115.700 -0.176 0.000 2.557 349 S HA 0.613 5.081 4.470 -0.004 0.000 0.291 349 S C -0.879 173.552 174.600 -0.282 0.000 1.116 349 S CA -0.491 57.653 58.200 -0.094 0.000 0.992 349 S CB 0.583 63.818 63.200 0.057 0.000 1.028 349 S HN 0.534 nan 8.310 nan 0.000 0.484 350 Y N 3.143 123.502 120.300 0.099 0.000 2.660 350 Y HA 0.267 4.815 4.550 -0.004 0.000 0.254 350 Y C 1.308 177.168 175.900 -0.066 0.000 1.176 350 Y CA -0.577 57.517 58.100 -0.011 0.000 1.195 350 Y CB 0.158 38.431 38.460 -0.312 0.000 1.190 350 Y HN 0.767 nan 8.280 nan 0.000 0.535 351 N N -0.557 118.201 118.700 0.097 0.000 2.214 351 N HA 0.213 4.951 4.740 -0.004 0.000 0.214 351 N C 1.354 176.927 175.510 0.105 0.000 1.132 351 N CA 0.471 53.559 53.050 0.064 0.000 0.856 351 N CB 0.419 38.935 38.487 0.048 0.000 1.020 351 N HN 0.228 nan 8.380 nan 0.000 0.509 352 G N -0.919 107.984 108.800 0.172 0.000 2.148 352 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.254 352 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.254 352 G C -0.581 174.532 174.900 0.355 0.000 0.981 352 G CA 0.439 45.685 45.100 0.244 0.000 0.670 352 G HN 0.328 nan 8.290 nan 0.000 0.528 353 V N 0.565 120.645 119.914 0.277 0.000 2.604 353 V HA 0.811 4.929 4.120 -0.004 0.000 0.305 353 V C -0.127 175.950 176.094 -0.028 0.000 1.043 353 V CA -0.726 61.639 62.300 0.108 0.000 0.888 353 V CB 1.855 33.705 31.823 0.045 0.000 0.995 353 V HN 0.649 nan 8.190 nan 0.000 0.429 354 L N 5.835 126.864 121.223 -0.323 0.000 2.365 354 L HA 0.715 5.053 4.340 -0.004 0.000 0.273 354 L C -1.188 175.570 176.870 -0.186 0.000 1.000 354 L CA -0.081 54.496 54.840 -0.437 0.000 0.819 354 L CB 1.745 43.130 42.059 -1.122 0.000 1.284 354 L HN 0.457 nan 8.230 nan 0.000 0.418 355 I N 4.648 125.187 120.570 -0.052 0.000 2.411 355 I HA 0.216 4.384 4.170 -0.004 0.000 0.284 355 I C -1.497 174.735 176.117 0.191 0.000 1.012 355 I CA -0.282 61.061 61.300 0.072 0.000 1.119 355 I CB 1.367 39.416 38.000 0.081 0.000 1.261 355 I HN 0.760 nan 8.210 nan 0.000 0.448 356 W N 8.300 129.589 121.300 -0.018 0.000 2.376 356 W HA 0.393 5.051 4.660 -0.003 0.000 0.312 356 W C -0.364 176.126 176.519 -0.048 0.000 1.060 356 W CA -1.390 55.933 57.345 -0.037 0.000 1.221 356 W CB 0.990 30.403 29.460 -0.078 0.000 1.281 356 W HN 0.390 nan 8.180 nan 0.000 0.456 357 K N 7.363 127.827 120.400 0.107 0.000 2.263 357 K HA 0.439 4.756 4.320 -0.004 0.000 0.272 357 K C -0.869 175.467 176.600 -0.440 0.000 1.033 357 K CA -0.394 55.661 56.287 -0.386 0.000 0.884 357 K CB 0.424 32.793 32.500 -0.219 0.000 1.107 357 K HN 0.538 nan 8.250 nan 0.000 0.460 358 I N 4.616 124.799 120.570 -0.646 0.000 2.328 358 I HA 0.287 4.455 4.170 -0.004 0.000 0.287 358 I C 0.056 175.976 176.117 -0.329 0.000 1.012 358 I CA -0.866 60.145 61.300 -0.481 0.000 1.195 358 I CB 1.409 39.056 38.000 -0.588 0.000 1.350 358 I HN 0.488 nan 8.210 nan 0.000 0.464 359 R N 4.201 124.577 120.500 -0.206 0.000 2.549 359 R HA 0.335 4.672 4.340 -0.004 0.000 0.267 359 R C -0.403 175.852 176.300 -0.075 0.000 1.045 359 R CA 0.010 56.033 56.100 -0.128 0.000 1.115 359 R CB 0.520 30.768 30.300 -0.087 0.000 1.121 359 R HN 0.587 nan 8.270 nan 0.000 0.543 360 D N 1.119 121.499 120.400 -0.034 0.000 2.835 360 D HA -0.254 4.384 4.640 -0.004 0.000 0.230 360 D C 0.213 176.501 176.300 -0.020 0.000 1.130 360 D CA 1.022 55.009 54.000 -0.021 0.000 0.738 360 D CB -1.746 39.029 40.800 -0.042 0.000 1.090 360 D HN 0.658 nan 8.370 nan 0.000 0.433 361 Y N 0.927 121.174 120.300 -0.089 0.000 2.062 361 Y HA -0.385 4.163 4.550 -0.004 0.000 0.276 361 Y C 2.384 178.253 175.900 -0.051 0.000 1.189 361 Y CA 2.840 60.890 58.100 -0.083 0.000 1.130 361 Y CB -0.011 38.404 38.460 -0.076 0.000 0.959 361 Y HN 0.219 nan 8.280 nan 0.000 0.499 362 K N 0.225 120.606 120.400 -0.031 0.000 1.978 362 K HA -0.313 4.004 4.320 -0.004 0.000 0.214 362 K C 2.491 179.002 176.600 -0.150 0.000 1.049 362 K CA 2.029 58.265 56.287 -0.084 0.000 0.939 362 K CB -0.448 32.069 32.500 0.029 0.000 0.721 362 K HN 0.378 nan 8.250 nan 0.000 0.441 363 R N 0.568 121.011 120.500 -0.095 0.000 2.083 363 R HA -0.176 4.162 4.340 -0.004 0.000 0.237 363 R C 2.385 178.612 176.300 -0.122 0.000 1.137 363 R CA 1.872 57.919 56.100 -0.087 0.000 0.951 363 R CB -0.158 30.108 30.300 -0.057 0.000 0.851 363 R HN 0.159 nan 8.270 nan 0.000 0.434 364 R N 0.294 120.698 120.500 -0.160 0.000 2.073 364 R HA -0.148 4.189 4.340 -0.004 0.000 0.234 364 R C 2.324 178.492 176.300 -0.219 0.000 1.134 364 R CA 1.918 57.915 56.100 -0.172 0.000 0.952 364 R CB -0.206 29.987 30.300 -0.179 0.000 0.850 364 R HN 0.045 nan 8.270 nan 0.000 0.433 365 K N 0.433 120.608 120.400 -0.375 0.000 2.074 365 K HA -0.200 4.117 4.320 -0.004 0.000 0.209 365 K C 2.038 178.527 176.600 -0.184 0.000 1.048 365 K CA 1.598 57.663 56.287 -0.371 0.000 0.926 365 K CB -0.154 31.970 32.500 -0.626 0.000 0.713 365 K HN 0.017 nan 8.250 nan 0.000 0.444 366 Q N 0.855 120.563 119.800 -0.153 0.000 2.124 366 Q HA -0.133 4.204 4.340 -0.004 0.000 0.202 366 Q C 1.798 177.761 176.000 -0.061 0.000 0.977 366 Q CA 1.691 57.443 55.803 -0.084 0.000 0.850 366 Q CB -0.064 28.634 28.738 -0.066 0.000 0.901 366 Q HN 0.551 nan 8.270 nan 0.000 0.429 367 E N -0.319 119.839 120.200 -0.070 0.000 2.265 367 E HA -0.129 4.219 4.350 -0.004 0.000 0.196 367 E C 1.715 178.294 176.600 -0.034 0.000 0.996 367 E CA 0.676 57.047 56.400 -0.047 0.000 0.832 367 E CB 0.046 29.714 29.700 -0.053 0.000 0.756 367 E HN 0.308 nan 8.360 nan 0.000 0.491 368 A N 0.888 123.682 122.820 -0.043 0.000 1.840 368 A HA -0.113 4.204 4.320 -0.004 0.000 0.214 368 A C 2.494 180.085 177.584 0.012 0.000 1.198 368 A CA 0.935 52.967 52.037 -0.008 0.000 0.608 368 A CB -0.781 18.212 19.000 -0.011 0.000 0.839 368 A HN 0.092 nan 8.150 nan 0.000 0.443 369 V N 0.365 120.278 119.914 -0.001 0.000 2.231 369 V HA -0.370 3.747 4.120 -0.004 0.000 0.250 369 V C 2.728 178.828 176.094 0.010 0.000 1.058 369 V CA 2.378 64.683 62.300 0.009 0.000 1.022 369 V CB -0.766 31.056 31.823 -0.003 0.000 0.640 369 V HN 0.521 nan 8.190 nan 0.000 0.445 370 M N -0.612 118.988 119.600 -0.001 0.000 2.202 370 M HA -0.015 4.463 4.480 -0.004 0.000 0.262 370 M C 1.791 178.096 176.300 0.008 0.000 1.063 370 M CA 1.687 56.988 55.300 0.001 0.000 1.097 370 M CB -1.557 31.039 32.600 -0.007 0.000 1.382 370 M HN 0.710 nan 8.290 nan 0.000 0.413 371 G N 0.137 108.943 108.800 0.011 0.000 2.140 371 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.211 371 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.211 371 G C 0.963 175.870 174.900 0.011 0.000 1.013 371 G CA 0.583 45.695 45.100 0.019 0.000 0.705 371 G HN 0.454 nan 8.290 nan 0.000 0.508 372 K N -0.549 119.852 120.400 0.001 0.000 2.186 372 K HA 0.141 4.459 4.320 -0.004 0.000 0.202 372 K C 0.470 177.067 176.600 -0.005 0.000 1.052 372 K CA 1.429 57.714 56.287 -0.003 0.000 0.965 372 K CB 0.308 32.802 32.500 -0.011 0.000 0.746 372 K HN 0.333 nan 8.250 nan 0.000 0.457 373 T N 1.013 115.561 114.554 -0.010 0.000 3.160 373 T HA 0.271 4.618 4.350 -0.004 0.000 0.344 373 T C 0.718 175.408 174.700 -0.017 0.000 0.981 373 T CA -0.394 61.695 62.100 -0.018 0.000 1.170 373 T CB 1.041 69.888 68.868 -0.035 0.000 1.016 373 T HN -0.046 nan 8.240 nan 0.000 0.492 374 L N 1.119 122.344 121.223 0.004 0.000 2.141 374 L HA 0.068 4.406 4.340 -0.004 0.000 0.209 374 L C 1.453 178.268 176.870 -0.091 0.000 1.094 374 L CA 0.645 55.514 54.840 0.048 0.000 0.763 374 L CB -0.259 41.884 42.059 0.140 0.000 0.908 374 L HN 0.656 nan 8.230 nan 0.000 0.437 375 S N -1.265 114.293 115.700 -0.237 0.000 2.638 375 S HA 0.752 5.220 4.470 -0.004 0.000 0.274 375 S C -0.960 173.551 174.600 -0.147 0.000 1.157 375 S CA -0.924 57.009 58.200 -0.446 0.000 0.826 375 S CB 2.199 64.736 63.200 -1.105 0.000 1.139 375 S HN 0.014 nan 8.310 nan 0.000 0.474 376 L N 1.445 122.651 121.223 -0.029 0.000 2.422 376 L HA 0.643 4.981 4.340 -0.004 0.000 0.264 376 L C -1.557 175.552 176.870 0.398 0.000 0.984 376 L CA -0.994 53.930 54.840 0.140 0.000 0.819 376 L CB 2.043 44.203 42.059 0.168 0.000 1.330 376 L HN 0.958 nan 8.230 nan 0.000 0.410 377 Y N -0.135 120.246 120.300 0.134 0.000 2.485 377 Y HA 0.744 5.292 4.550 -0.003 0.000 0.345 377 Y C 0.215 175.715 175.900 -0.666 0.000 0.998 377 Y CA -1.167 56.809 58.100 -0.208 0.000 1.059 377 Y CB 1.345 39.699 38.460 -0.177 0.000 1.234 377 Y HN 0.606 nan 8.280 nan 0.000 0.461 378 S N 2.458 117.324 115.700 -1.390 0.000 2.617 378 S HA 0.181 4.649 4.470 -0.004 0.000 0.259 378 S C -0.004 174.260 174.600 -0.560 0.000 1.301 378 S CA -0.868 56.361 58.200 -1.619 0.000 0.984 378 S CB 0.649 62.817 63.200 -1.721 0.000 0.954 378 S HN 0.914 nan 8.310 nan 0.000 0.572 379 Q N -0.300 119.248 119.800 -0.420 0.000 2.443 379 Q HA 0.398 4.735 4.340 -0.004 0.000 0.232 379 Q C -2.858 173.080 176.000 -0.103 0.000 1.026 379 Q CA -1.649 54.066 55.803 -0.148 0.000 0.924 379 Q CB -1.176 27.519 28.738 -0.070 0.000 1.256 379 Q HN 0.368 nan 8.270 nan 0.000 0.519 380 P HA 0.254 nan 4.420 nan 0.000 0.274 380 P C -1.049 176.191 177.300 -0.100 0.000 1.231 380 P CA -0.231 62.804 63.100 -0.109 0.000 0.790 380 P CB 0.325 31.918 31.700 -0.178 0.000 0.951 381 F N -0.025 119.621 119.950 -0.507 0.000 2.613 381 F HA 0.743 5.268 4.527 -0.004 0.000 0.314 381 F C -1.623 173.794 175.800 -0.638 0.000 1.075 381 F CA -1.615 56.129 58.000 -0.427 0.000 0.945 381 F CB 0.760 39.651 39.000 -0.182 0.000 1.310 381 F HN 0.212 nan 8.300 nan 0.000 0.467 382 Y N -0.707 119.424 120.300 -0.281 0.000 2.602 382 Y HA 0.470 5.018 4.550 -0.004 0.000 0.342 382 Y C 1.320 177.161 175.900 -0.099 0.000 1.029 382 Y CA -0.509 57.455 58.100 -0.226 0.000 1.080 382 Y CB 2.113 40.535 38.460 -0.063 0.000 1.284 382 Y HN 0.769 nan 8.280 nan 0.000 0.485 383 T N -2.454 112.193 114.554 0.155 0.000 3.067 383 T HA 0.498 4.846 4.350 -0.004 0.000 0.261 383 T C 0.610 175.375 174.700 0.108 0.000 1.110 383 T CA 0.591 62.779 62.100 0.148 0.000 1.113 383 T CB -0.151 68.857 68.868 0.232 0.000 0.917 383 T HN 0.943 nan 8.240 nan 0.000 0.499 384 G N -1.349 107.529 108.800 0.130 0.000 2.506 384 G HA2 0.433 4.391 3.960 -0.004 0.000 0.292 384 G HA3 0.433 4.391 3.960 -0.004 0.000 0.292 384 G C -0.408 174.467 174.900 -0.042 0.000 1.425 384 G CA -0.811 44.276 45.100 -0.022 0.000 0.788 384 G HN 0.035 nan 8.290 nan 0.000 0.490 385 Y N -0.611 119.533 120.300 -0.260 0.000 2.139 385 Y HA -0.117 4.430 4.550 -0.004 0.000 0.282 385 Y C 1.622 176.875 175.900 -1.079 0.000 1.179 385 Y CA 1.784 59.382 58.100 -0.837 0.000 1.161 385 Y CB -0.062 37.690 38.460 -1.181 0.000 0.970 385 Y HN 0.319 nan 8.280 nan 0.000 0.511 386 F N -0.800 119.021 119.950 -0.215 0.000 2.850 386 F HA 0.386 4.911 4.527 -0.004 0.000 0.329 386 F C 0.948 176.546 175.800 -0.338 0.000 1.182 386 F CA -0.466 57.131 58.000 -0.673 0.000 1.270 386 F CB 0.054 38.457 39.000 -0.994 0.000 0.979 386 F HN -0.159 nan 8.300 nan 0.000 0.506 387 G N -0.975 107.843 108.800 0.031 0.000 2.736 387 G HA2 0.297 4.255 3.960 -0.004 0.000 0.229 387 G HA3 0.297 4.255 3.960 -0.004 0.000 0.229 387 G C -1.029 173.983 174.900 0.186 0.000 1.380 387 G CA -0.536 44.590 45.100 0.044 0.000 1.040 387 G HN 0.025 nan 8.290 nan 0.000 0.568 388 Y N 0.200 120.622 120.300 0.204 0.000 2.597 388 Y HA 0.204 4.751 4.550 -0.004 0.000 0.336 388 Y C 1.041 177.017 175.900 0.126 0.000 1.216 388 Y CA 0.588 58.811 58.100 0.204 0.000 1.463 388 Y CB 0.649 39.232 38.460 0.205 0.000 1.303 388 Y HN 0.215 nan 8.280 nan 0.000 0.576 389 K N 4.515 125.058 120.400 0.238 0.000 2.213 389 K HA 0.622 4.940 4.320 -0.004 0.000 0.270 389 K C -1.196 175.222 176.600 -0.303 0.000 1.002 389 K CA -0.349 55.842 56.287 -0.159 0.000 0.868 389 K CB 0.492 33.017 32.500 0.043 0.000 1.093 389 K HN 0.760 nan 8.250 nan 0.000 0.454 390 M N 2.645 121.882 119.600 -0.605 0.000 2.716 390 M HA 0.508 4.985 4.480 -0.004 0.000 0.278 390 M C -1.006 175.167 176.300 -0.212 0.000 1.281 390 M CA -0.968 54.028 55.300 -0.507 0.000 0.814 390 M CB 2.011 34.263 32.600 -0.579 0.000 1.719 390 M HN 0.872 nan 8.290 nan 0.000 0.457 391 C N -0.824 118.482 119.300 0.009 0.000 3.295 391 C HA 1.010 5.467 4.460 -0.004 0.000 0.341 391 C C -1.368 173.664 174.990 0.070 0.000 1.418 391 C CA -0.786 58.303 59.018 0.119 0.000 1.240 391 C CB 1.066 28.760 27.740 -0.078 0.000 1.562 391 C HN 1.183 nan 8.230 nan 0.000 0.457 392 A N 1.156 123.934 122.820 -0.070 0.000 2.337 392 A HA 0.953 5.271 4.320 -0.004 0.000 0.331 392 A C -0.516 177.103 177.584 0.059 0.000 1.137 392 A CA -0.611 51.458 52.037 0.054 0.000 0.807 392 A CB 1.189 20.280 19.000 0.151 0.000 1.250 392 A HN 1.181 nan 8.150 nan 0.000 0.468 393 R N 0.822 121.506 120.500 0.306 0.000 2.561 393 R HA 0.660 4.998 4.340 -0.004 0.000 0.297 393 R C -1.904 174.707 176.300 0.519 0.000 0.969 393 R CA -0.329 55.994 56.100 0.372 0.000 0.879 393 R CB 1.889 32.349 30.300 0.266 0.000 1.178 393 R HN 0.732 nan 8.270 nan 0.000 0.445 394 V N 4.969 125.143 119.914 0.433 0.000 2.914 394 V HA 0.584 4.702 4.120 -0.004 0.000 0.314 394 V C -1.798 174.379 176.094 0.137 0.000 1.084 394 V CA -0.637 61.850 62.300 0.313 0.000 0.963 394 V CB 2.034 33.913 31.823 0.094 0.000 1.025 394 V HN 0.813 nan 8.190 nan 0.000 0.432 395 Y N 5.810 126.228 120.300 0.197 0.000 2.363 395 Y HA 0.464 5.011 4.550 -0.004 0.000 0.325 395 Y C 0.838 176.799 175.900 0.102 0.000 0.984 395 Y CA -0.604 57.591 58.100 0.159 0.000 1.248 395 Y CB 1.763 40.350 38.460 0.212 0.000 1.116 395 Y HN 0.499 nan 8.280 nan 0.000 0.470 396 L N 1.575 122.884 121.223 0.143 0.000 2.191 396 L HA -0.172 4.165 4.340 -0.004 0.000 0.212 396 L C 1.409 178.342 176.870 0.105 0.000 1.103 396 L CA 1.370 56.258 54.840 0.080 0.000 0.769 396 L CB 0.005 42.016 42.059 -0.081 0.000 0.908 396 L HN 0.579 nan 8.230 nan 0.000 0.438 397 N N -0.096 118.685 118.700 0.134 0.000 2.204 397 N HA 0.187 4.924 4.740 -0.004 0.000 0.219 397 N C 0.157 175.762 175.510 0.159 0.000 1.151 397 N CA 0.630 53.752 53.050 0.119 0.000 0.867 397 N CB 0.664 39.200 38.487 0.081 0.000 1.043 397 N HN 0.250 nan 8.380 nan 0.000 0.516 398 G N 0.635 109.567 108.800 0.220 0.000 2.716 398 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.686 398 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.686 398 G C -1.249 173.695 174.900 0.073 0.000 1.337 398 G CA -0.289 44.918 45.100 0.179 0.000 0.829 398 G HN 0.467 nan 8.290 nan 0.000 0.599 399 D N -0.225 120.140 120.400 -0.057 0.000 2.547 399 D HA 0.776 5.414 4.640 -0.004 0.000 0.231 399 D C 1.118 177.365 176.300 -0.088 0.000 1.099 399 D CA 1.492 55.347 54.000 -0.242 0.000 0.901 399 D CB 1.410 41.736 40.800 -0.790 0.000 1.478 399 D HN 1.968 nan 8.370 nan 0.000 0.471 400 G N 1.672 110.416 108.800 -0.093 0.000 2.614 400 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.303 400 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.303 400 G C 1.040 175.924 174.900 -0.026 0.000 1.270 400 G CA 0.583 45.656 45.100 -0.045 0.000 0.988 400 G HN 0.530 nan 8.290 nan 0.000 0.551 401 M N 1.796 121.378 119.600 -0.029 0.000 2.539 401 M HA 0.030 4.507 4.480 -0.004 0.000 0.261 401 M C 2.450 178.719 176.300 -0.052 0.000 1.069 401 M CA 1.757 57.034 55.300 -0.037 0.000 1.081 401 M CB -1.376 31.193 32.600 -0.051 0.000 1.412 401 M HN 0.838 nan 8.290 nan 0.000 0.482 402 G N -0.658 108.108 108.800 -0.057 0.000 3.324 402 G HA2 0.024 3.982 3.960 -0.004 0.000 0.251 402 G HA3 0.024 3.982 3.960 -0.004 0.000 0.251 402 G C 0.549 175.517 174.900 0.114 0.000 1.072 402 G CA -0.375 44.713 45.100 -0.021 0.000 0.787 402 G HN 0.342 nan 8.290 nan 0.000 0.537 403 K N 0.852 121.288 120.400 0.060 0.000 2.484 403 K HA 0.330 4.647 4.320 -0.004 0.000 0.280 403 K C 1.473 178.127 176.600 0.089 0.000 1.013 403 K CA 0.899 57.227 56.287 0.068 0.000 1.029 403 K CB 0.079 32.598 32.500 0.033 0.000 0.902 403 K HN 0.284 nan 8.250 nan 0.000 0.481 404 G N 2.425 111.282 108.800 0.094 0.000 2.212 404 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.266 404 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.266 404 G C 0.644 175.592 174.900 0.081 0.000 0.978 404 G CA 1.059 46.206 45.100 0.078 0.000 0.632 404 G HN 0.781 nan 8.290 nan 0.000 0.537 405 T N -4.529 110.102 114.554 0.128 0.000 2.966 405 T HA 0.395 4.743 4.350 -0.004 0.000 0.254 405 T C 0.666 175.348 174.700 -0.031 0.000 0.961 405 T CA 0.760 62.911 62.100 0.085 0.000 0.915 405 T CB 0.559 69.537 68.868 0.183 0.000 1.186 405 T HN 0.610 nan 8.240 nan 0.000 0.505 406 H N -0.248 118.857 119.070 0.057 0.000 2.906 406 H HA 0.618 5.172 4.556 -0.004 0.000 0.337 406 H C -1.375 174.012 175.328 0.098 0.000 1.257 406 H CA -1.036 55.053 56.048 0.068 0.000 1.192 406 H CB 2.531 32.327 29.762 0.057 0.000 1.912 406 H HN 0.099 nan 8.280 nan 0.000 0.573 407 L N 1.182 122.559 121.223 0.257 0.000 2.296 407 L HA 0.383 4.721 4.340 -0.004 0.000 0.286 407 L C -0.681 176.317 176.870 0.213 0.000 1.023 407 L CA -0.310 54.659 54.840 0.214 0.000 0.812 407 L CB 1.063 43.227 42.059 0.175 0.000 1.223 407 L HN 0.410 nan 8.230 nan 0.000 0.421 408 S N 6.082 121.905 115.700 0.205 0.000 2.525 408 S HA 0.616 5.084 4.470 -0.004 0.000 0.290 408 S C -0.820 173.776 174.600 -0.006 0.000 1.152 408 S CA -0.609 57.629 58.200 0.063 0.000 1.072 408 S CB 1.647 64.949 63.200 0.171 0.000 1.027 408 S HN 0.582 nan 8.310 nan 0.000 0.500 409 L N 3.791 124.762 121.223 -0.421 0.000 2.439 409 L HA 0.626 4.964 4.340 -0.004 0.000 0.270 409 L C -2.099 174.474 176.870 -0.494 0.000 0.972 409 L CA -0.472 54.176 54.840 -0.319 0.000 0.836 409 L CB 0.984 42.717 42.059 -0.543 0.000 1.255 409 L HN 0.645 nan 8.230 nan 0.000 0.404 410 F N 3.857 123.933 119.950 0.210 0.000 2.593 410 F HA 0.487 5.012 4.527 -0.003 0.000 0.320 410 F C -0.331 175.655 175.800 0.309 0.000 1.060 410 F CA -0.750 57.402 58.000 0.253 0.000 0.940 410 F CB 1.776 40.904 39.000 0.214 0.000 1.268 410 F HN 0.292 nan 8.300 nan 0.000 0.475 411 F N 1.714 121.906 119.950 0.403 0.000 2.425 411 F HA 0.803 5.328 4.527 -0.003 0.000 0.331 411 F C -1.058 174.861 175.800 0.198 0.000 1.085 411 F CA -1.296 56.885 58.000 0.301 0.000 1.028 411 F CB 1.211 40.450 39.000 0.397 0.000 1.177 411 F HN 0.141 nan 8.300 nan 0.000 0.487 412 V N 6.806 126.282 119.914 -0.730 0.000 2.623 412 V HA 0.352 4.470 4.120 -0.004 0.000 0.304 412 V C -0.450 175.116 176.094 -0.881 0.000 1.054 412 V CA -0.868 61.041 62.300 -0.652 0.000 0.882 412 V CB 1.668 33.299 31.823 -0.320 0.000 1.002 412 V HN 0.536 nan 8.190 nan 0.000 0.424 413 I N 5.239 125.414 120.570 -0.658 0.000 2.365 413 I HA 0.459 4.626 4.170 -0.004 0.000 0.291 413 I C 0.127 176.091 176.117 -0.256 0.000 1.004 413 I CA 0.047 61.077 61.300 -0.450 0.000 1.311 413 I CB 1.447 39.313 38.000 -0.223 0.000 1.401 413 I HN 0.539 nan 8.210 nan 0.000 0.491 414 M N 5.010 124.505 119.600 -0.174 0.000 2.705 414 M HA 0.449 4.926 4.480 -0.004 0.000 0.311 414 M C 0.244 176.540 176.300 -0.008 0.000 1.214 414 M CA -0.900 54.329 55.300 -0.118 0.000 0.920 414 M CB 1.901 34.418 32.600 -0.138 0.000 1.687 414 M HN 0.381 nan 8.290 nan 0.000 0.481 415 R N 0.615 121.103 120.500 -0.020 0.000 2.296 415 R HA 0.371 4.709 4.340 -0.004 0.000 0.323 415 R C -0.325 176.027 176.300 0.087 0.000 1.067 415 R CA -0.028 56.084 56.100 0.019 0.000 0.946 415 R CB 0.248 30.530 30.300 -0.030 0.000 0.991 415 R HN 0.851 nan 8.270 nan 0.000 0.448 416 G N 2.262 111.171 108.800 0.181 0.000 2.412 416 G HA2 0.085 4.042 3.960 -0.004 0.000 0.318 416 G HA3 0.085 4.042 3.960 -0.004 0.000 0.318 416 G C 0.202 175.188 174.900 0.143 0.000 1.146 416 G CA -0.568 44.678 45.100 0.243 0.000 0.882 416 G HN 0.695 nan 8.290 nan 0.000 0.501 417 E N 0.474 120.703 120.200 0.050 0.000 2.267 417 E HA -0.115 4.233 4.350 -0.004 0.000 0.197 417 E C 0.566 176.882 176.600 -0.474 0.000 0.998 417 E CA 1.231 57.455 56.400 -0.293 0.000 0.830 417 E CB -0.014 29.354 29.700 -0.554 0.000 0.751 417 E HN 0.698 nan 8.360 nan 0.000 0.491 418 Y N -0.078 120.319 120.300 0.161 0.000 2.636 418 Y HA 0.157 4.706 4.550 -0.003 0.000 0.260 418 Y C 1.223 177.221 175.900 0.163 0.000 1.177 418 Y CA -0.580 57.602 58.100 0.136 0.000 1.209 418 Y CB 0.328 38.872 38.460 0.139 0.000 1.166 418 Y HN -0.161 nan 8.280 nan 0.000 0.531 419 D N 1.355 121.948 120.400 0.322 0.000 2.149 419 D HA -0.246 4.392 4.640 -0.004 0.000 0.194 419 D C 2.237 178.829 176.300 0.487 0.000 1.001 419 D CA 1.660 55.968 54.000 0.513 0.000 0.849 419 D CB -0.197 40.826 40.800 0.371 0.000 0.939 419 D HN 0.400 nan 8.370 nan 0.000 0.449 420 A N 0.150 123.124 122.820 0.258 0.000 2.084 420 A HA -0.139 4.178 4.320 -0.004 0.000 0.221 420 A C 2.227 179.935 177.584 0.206 0.000 1.161 420 A CA 1.010 53.166 52.037 0.199 0.000 0.653 420 A CB -0.500 18.561 19.000 0.101 0.000 0.802 420 A HN 0.287 nan 8.150 nan 0.000 0.457 421 L N -1.076 120.263 121.223 0.193 0.000 2.513 421 L HA 0.157 4.495 4.340 -0.004 0.000 0.222 421 L C -0.103 176.795 176.870 0.047 0.000 1.096 421 L CA -0.464 54.445 54.840 0.115 0.000 0.857 421 L CB -0.167 41.952 42.059 0.099 0.000 1.026 421 L HN 0.183 nan 8.230 nan 0.000 0.469 422 L N 0.482 121.719 121.223 0.024 0.000 2.418 422 L HA 0.326 4.664 4.340 -0.004 0.000 0.265 422 L C -2.049 174.593 176.870 -0.381 0.000 1.143 422 L CA -2.045 52.607 54.840 -0.313 0.000 0.809 422 L CB -0.383 41.213 42.059 -0.773 0.000 1.124 422 L HN -0.261 nan 8.230 nan 0.000 0.456 423 P HA 0.163 nan 4.420 nan 0.000 0.275 423 P C -1.443 175.547 177.300 -0.517 0.000 1.228 423 P CA -0.056 62.894 63.100 -0.250 0.000 0.786 423 P CB 0.459 32.092 31.700 -0.112 0.000 0.927 424 W N 1.903 123.322 121.300 0.198 0.000 3.127 424 W HA 0.414 5.073 4.660 -0.002 0.000 0.330 424 W C -2.037 174.572 176.519 0.151 0.000 1.187 424 W CA -1.350 56.123 57.345 0.215 0.000 1.198 424 W CB -0.050 29.529 29.460 0.198 0.000 1.408 424 W HN 0.288 nan 8.180 nan 0.000 0.529 425 P HA 0.157 nan 4.420 nan 0.000 0.274 425 P C -1.030 176.503 177.300 0.389 0.000 1.260 425 P CA -0.512 62.910 63.100 0.536 0.000 0.793 425 P CB 0.429 32.378 31.700 0.414 0.000 1.048 426 F N 1.215 121.344 119.950 0.298 0.000 2.504 426 F HA 0.159 4.683 4.527 -0.004 0.000 0.369 426 F C 1.255 176.965 175.800 -0.149 0.000 1.082 426 F CA 0.027 57.980 58.000 -0.078 0.000 1.216 426 F CB 0.554 39.556 39.000 0.002 0.000 1.108 426 F HN 0.275 nan 8.300 nan 0.000 0.554 427 K N 2.944 122.955 120.400 -0.649 0.000 2.501 427 K HA 0.254 4.571 4.320 -0.004 0.000 0.204 427 K C -0.219 176.001 176.600 -0.634 0.000 1.067 427 K CA -0.449 55.550 56.287 -0.480 0.000 1.060 427 K CB 0.225 32.575 32.500 -0.249 0.000 0.873 427 K HN 0.429 nan 8.250 nan 0.000 0.540 428 Q N 2.808 121.876 119.800 -1.220 0.000 2.352 428 Q HA 0.088 4.426 4.340 -0.004 0.000 0.260 428 Q C -0.750 174.995 176.000 -0.425 0.000 0.976 428 Q CA 0.310 55.622 55.803 -0.820 0.000 0.881 428 Q CB 1.293 29.433 28.738 -0.997 0.000 1.235 428 Q HN 0.182 nan 8.270 nan 0.000 0.419 429 K N 1.678 121.912 120.400 -0.276 0.000 2.368 429 K HA 0.257 4.574 4.320 -0.004 0.000 0.282 429 K C -1.068 175.347 176.600 -0.308 0.000 1.035 429 K CA -0.227 55.920 56.287 -0.234 0.000 0.973 429 K CB 0.469 32.864 32.500 -0.174 0.000 0.957 429 K HN 0.374 nan 8.250 nan 0.000 0.474 430 V N 3.512 123.101 119.914 -0.541 0.000 2.513 430 V HA 0.289 4.407 4.120 -0.004 0.000 0.299 430 V C -0.416 175.249 176.094 -0.715 0.000 1.035 430 V CA -0.708 61.160 62.300 -0.720 0.000 0.889 430 V CB 1.982 33.155 31.823 -1.083 0.000 0.988 430 V HN 0.851 nan 8.190 nan 0.000 0.440 431 T N 5.996 120.304 114.554 -0.410 0.000 2.864 431 T HA 0.557 4.905 4.350 -0.004 0.000 0.310 431 T C -0.392 174.223 174.700 -0.141 0.000 1.040 431 T CA -0.284 61.671 62.100 -0.242 0.000 0.977 431 T CB 0.562 69.352 68.868 -0.130 0.000 0.976 431 T HN 0.328 nan 8.240 nan 0.000 0.459 432 L N 4.951 126.134 121.223 -0.066 0.000 2.350 432 L HA 0.775 5.113 4.340 -0.004 0.000 0.275 432 L C 0.203 177.127 176.870 0.091 0.000 1.099 432 L CA -0.604 54.220 54.840 -0.026 0.000 0.808 432 L CB 0.937 42.985 42.059 -0.019 0.000 1.149 432 L HN 0.645 nan 8.230 nan 0.000 0.442 433 M N 2.915 122.505 119.600 -0.017 0.000 2.523 433 M HA 0.459 4.936 4.480 -0.004 0.000 0.287 433 M C -2.226 174.101 176.300 0.044 0.000 1.160 433 M CA -0.796 54.604 55.300 0.167 0.000 0.902 433 M CB 2.174 34.865 32.600 0.153 0.000 1.752 433 M HN 0.325 nan 8.290 nan 0.000 0.504 434 L N 3.398 124.733 121.223 0.186 0.000 2.287 434 L HA 0.642 4.980 4.340 -0.004 0.000 0.287 434 L C -0.961 175.994 176.870 0.141 0.000 1.022 434 L CA -0.462 54.434 54.840 0.093 0.000 0.814 434 L CB 1.753 43.858 42.059 0.077 0.000 1.217 434 L HN 0.827 nan 8.230 nan 0.000 0.420 435 M N 2.991 122.657 119.600 0.109 0.000 2.233 435 M HA 0.199 4.677 4.480 -0.004 0.000 0.350 435 M C -0.292 176.240 176.300 0.387 0.000 1.176 435 M CA -0.125 55.239 55.300 0.107 0.000 1.150 435 M CB 0.351 32.895 32.600 -0.094 0.000 1.530 435 M HN 0.589 nan 8.290 nan 0.000 0.459 436 D N 2.071 122.855 120.400 0.640 0.000 2.359 436 D HA 0.177 4.815 4.640 -0.004 0.000 0.230 436 D C 0.335 176.760 176.300 0.210 0.000 1.118 436 D CA -0.032 54.207 54.000 0.398 0.000 0.844 436 D CB 0.755 41.678 40.800 0.206 0.000 1.059 436 D HN 0.521 nan 8.370 nan 0.000 0.493 437 Q N 2.290 122.157 119.800 0.111 0.000 2.482 437 Q HA 0.154 4.492 4.340 -0.004 0.000 0.209 437 Q C 0.976 176.971 176.000 -0.008 0.000 0.961 437 Q CA -0.060 55.771 55.803 0.048 0.000 0.945 437 Q CB 0.519 29.298 28.738 0.069 0.000 1.012 437 Q HN 0.530 nan 8.270 nan 0.000 0.515 438 G N -0.190 108.579 108.800 -0.052 0.000 2.569 438 G HA2 0.030 3.988 3.960 -0.004 0.000 0.249 438 G HA3 0.030 3.988 3.960 -0.004 0.000 0.249 438 G C 0.484 175.344 174.900 -0.066 0.000 1.216 438 G CA -0.438 44.609 45.100 -0.089 0.000 0.845 438 G HN 0.086 nan 8.290 nan 0.000 0.568 439 S N -0.167 115.494 115.700 -0.065 0.000 2.419 439 S HA -0.122 4.345 4.470 -0.004 0.000 0.235 439 S C 2.469 177.030 174.600 -0.065 0.000 1.019 439 S CA 1.738 59.906 58.200 -0.054 0.000 0.982 439 S CB -0.143 63.029 63.200 -0.047 0.000 0.789 439 S HN 0.504 nan 8.310 nan 0.000 0.490 440 S N 0.814 116.463 115.700 -0.085 0.000 2.470 440 S HA 0.167 4.635 4.470 -0.004 0.000 0.225 440 S C 0.423 174.940 174.600 -0.139 0.000 1.006 440 S CA -0.036 58.106 58.200 -0.096 0.000 0.934 440 S CB -0.113 63.030 63.200 -0.095 0.000 0.778 440 S HN 0.569 nan 8.310 nan 0.000 0.517 441 R N 0.915 121.318 120.500 -0.161 0.000 3.333 441 R HA -0.172 4.165 4.340 -0.004 0.000 0.256 441 R C -0.013 175.954 176.300 -0.556 0.000 1.010 441 R CA 0.380 56.290 56.100 -0.317 0.000 0.680 441 R CB -1.799 28.351 30.300 -0.250 0.000 1.102 441 R HN 0.391 nan 8.270 nan 0.000 0.440 442 R N 1.745 122.079 120.500 -0.278 0.000 3.235 442 R HA 0.106 4.444 4.340 -0.004 0.000 0.232 442 R C -0.466 175.841 176.300 0.011 0.000 1.475 442 R CA -0.325 55.679 56.100 -0.159 0.000 1.405 442 R CB 0.121 30.388 30.300 -0.054 0.000 1.266 442 R HN 0.332 nan 8.270 nan 0.000 0.650 443 H N 2.272 121.416 119.070 0.123 0.000 2.815 443 H HA 0.075 4.629 4.556 -0.004 0.000 0.350 443 H C -0.001 175.405 175.328 0.130 0.000 1.080 443 H CA -0.299 55.844 56.048 0.158 0.000 1.433 443 H CB 1.005 30.828 29.762 0.103 0.000 1.432 443 H HN 0.259 nan 8.280 nan 0.000 0.592 444 L N 2.304 123.675 121.223 0.246 0.000 2.307 444 L HA 0.539 4.877 4.340 -0.004 0.000 0.282 444 L C 0.836 177.828 176.870 0.203 0.000 1.051 444 L CA -0.239 54.658 54.840 0.094 0.000 0.804 444 L CB 1.366 43.375 42.059 -0.084 0.000 1.197 444 L HN 0.835 nan 8.230 nan 0.000 0.431 445 G N 1.328 110.197 108.800 0.116 0.000 2.623 445 G HA2 0.501 4.459 3.960 -0.004 0.000 0.290 445 G HA3 0.501 4.459 3.960 -0.004 0.000 0.290 445 G C -2.276 172.704 174.900 0.134 0.000 1.437 445 G CA -0.251 45.013 45.100 0.274 0.000 0.798 445 G HN 0.428 nan 8.290 nan 0.000 0.488 446 D N -0.807 119.735 120.400 0.237 0.000 2.803 446 D HA 0.640 5.278 4.640 -0.004 0.000 0.218 446 D C -0.476 175.889 176.300 0.108 0.000 1.245 446 D CA 0.008 54.104 54.000 0.160 0.000 0.821 446 D CB 2.380 43.313 40.800 0.222 0.000 1.626 446 D HN 0.712 nan 8.370 nan 0.000 0.487 447 A N 1.373 124.221 122.820 0.047 0.000 2.350 447 A HA 0.945 5.263 4.320 -0.004 0.000 0.318 447 A C -1.260 176.347 177.584 0.039 0.000 1.132 447 A CA -0.553 51.430 52.037 -0.090 0.000 0.811 447 A CB 1.119 20.066 19.000 -0.087 0.000 1.313 447 A HN 0.458 nan 8.150 nan 0.000 0.454 448 F N -1.541 118.418 119.950 0.014 0.000 2.719 448 F HA 0.667 5.192 4.527 -0.004 0.000 0.309 448 F C -1.077 174.708 175.800 -0.025 0.000 1.138 448 F CA -1.121 56.889 58.000 0.016 0.000 0.943 448 F CB 1.360 40.398 39.000 0.063 0.000 1.304 448 F HN 0.536 nan 8.300 nan 0.000 0.445 449 K N 2.828 123.415 120.400 0.311 0.000 2.265 449 K HA 0.570 4.888 4.320 -0.004 0.000 0.267 449 K C -2.695 173.993 176.600 0.147 0.000 0.994 449 K CA -1.860 54.508 56.287 0.135 0.000 0.860 449 K CB 1.247 33.762 32.500 0.024 0.000 1.099 449 K HN 0.426 nan 8.250 nan 0.000 0.448 450 P HA -0.172 nan 4.420 nan 0.000 0.263 450 P C -1.051 176.180 177.300 -0.116 0.000 1.162 450 P CA 0.341 63.156 63.100 -0.475 0.000 0.758 450 P CB 0.350 31.399 31.700 -1.086 0.000 0.773 451 D N 5.220 125.725 120.400 0.175 0.000 2.352 451 D HA 0.065 4.703 4.640 -0.004 0.000 0.245 451 D C -1.206 175.265 176.300 0.286 0.000 1.224 451 D CA -2.356 51.775 54.000 0.217 0.000 0.879 451 D CB 0.306 41.242 40.800 0.227 0.000 1.057 451 D HN 0.190 nan 8.370 nan 0.000 0.491 452 P HA -0.177 nan 4.420 nan 0.000 0.223 452 P C -0.057 177.361 177.300 0.196 0.000 1.140 452 P CA 0.981 64.191 63.100 0.183 0.000 0.783 452 P CB 0.247 32.011 31.700 0.107 0.000 0.759 453 N N -1.449 117.358 118.700 0.178 0.000 2.205 453 N HA 0.025 4.763 4.740 -0.004 0.000 0.201 453 N C 0.269 175.855 175.510 0.126 0.000 1.128 453 N CA -0.058 53.071 53.050 0.132 0.000 0.867 453 N CB 0.201 38.742 38.487 0.090 0.000 0.996 453 N HN -0.037 nan 8.380 nan 0.000 0.503 454 S N 0.308 116.119 115.700 0.184 0.000 2.499 454 S HA 0.103 4.571 4.470 -0.004 0.000 0.275 454 S C 1.197 175.801 174.600 0.008 0.000 1.257 454 S CA -0.676 57.570 58.200 0.077 0.000 1.050 454 S CB 0.432 63.662 63.200 0.052 0.000 0.937 454 S HN 0.362 nan 8.310 nan 0.000 0.490 455 S N 3.694 119.363 115.700 -0.052 0.000 2.641 455 S HA -0.025 4.443 4.470 -0.004 0.000 0.239 455 S C 1.326 175.830 174.600 -0.160 0.000 0.972 455 S CA 0.577 58.735 58.200 -0.071 0.000 0.954 455 S CB -0.205 62.951 63.200 -0.073 0.000 0.767 455 S HN 0.558 nan 8.310 nan 0.000 0.539 456 S N 0.560 116.062 115.700 -0.330 0.000 2.478 456 S HA 0.310 4.778 4.470 -0.004 0.000 0.222 456 S C 0.216 174.476 174.600 -0.568 0.000 1.008 456 S CA 0.073 57.940 58.200 -0.554 0.000 0.928 456 S CB -0.186 62.510 63.200 -0.841 0.000 0.781 456 S HN 0.661 nan 8.310 nan 0.000 0.518 457 F N 1.252 121.282 119.950 0.133 0.000 2.668 457 F HA 0.489 5.014 4.527 -0.004 0.000 0.301 457 F C 0.454 176.457 175.800 0.339 0.000 1.106 457 F CA -0.823 57.335 58.000 0.263 0.000 1.289 457 F CB -0.097 39.112 39.000 0.349 0.000 1.006 457 F HN -0.220 nan 8.300 nan 0.000 0.535 458 K N 1.181 121.731 120.400 0.249 0.000 2.126 458 K HA 0.193 4.511 4.320 -0.004 0.000 0.257 458 K C 0.252 176.806 176.600 -0.076 0.000 1.007 458 K CA -0.552 55.822 56.287 0.146 0.000 0.928 458 K CB 0.516 33.024 32.500 0.014 0.000 1.013 458 K HN -0.046 nan 8.250 nan 0.000 0.473 459 K N 3.087 123.254 120.400 -0.388 0.000 2.419 459 K HA 0.068 4.386 4.320 -0.004 0.000 0.282 459 K C -2.220 173.997 176.600 -0.640 0.000 1.056 459 K CA -1.260 54.305 56.287 -1.202 0.000 1.035 459 K CB 0.174 31.968 32.500 -1.177 0.000 0.921 459 K HN 0.250 nan 8.250 nan 0.000 0.472 460 P HA -0.102 nan 4.420 nan 0.000 0.266 460 P C -0.003 177.159 177.300 -0.230 0.000 1.186 460 P CA 0.226 63.157 63.100 -0.283 0.000 0.767 460 P CB 0.860 32.447 31.700 -0.188 0.000 0.820 461 T N -1.181 113.276 114.554 -0.163 0.000 3.115 461 T HA 0.283 4.630 4.350 -0.004 0.000 0.256 461 T C 0.906 175.544 174.700 -0.102 0.000 0.970 461 T CA 0.301 62.325 62.100 -0.127 0.000 1.010 461 T CB -0.478 68.323 68.868 -0.111 0.000 1.151 461 T HN 0.403 nan 8.240 nan 0.000 0.479 462 G N 0.618 109.355 108.800 -0.105 0.000 2.531 462 G HA2 0.461 4.419 3.960 -0.004 0.000 0.313 462 G HA3 0.461 4.419 3.960 -0.004 0.000 0.313 462 G C 0.477 175.318 174.900 -0.098 0.000 1.238 462 G CA -0.405 44.638 45.100 -0.095 0.000 0.994 462 G HN 0.078 nan 8.290 nan 0.000 0.493 463 E N -0.702 119.441 120.200 -0.095 0.000 2.130 463 E HA -0.126 4.222 4.350 -0.004 0.000 0.196 463 E C 1.043 177.568 176.600 -0.126 0.000 0.998 463 E CA 1.279 57.620 56.400 -0.099 0.000 0.806 463 E CB -0.193 29.445 29.700 -0.103 0.000 0.738 463 E HN 0.546 nan 8.360 nan 0.000 0.459 464 M N -0.718 118.790 119.600 -0.152 0.000 2.413 464 M HA 0.413 4.891 4.480 -0.004 0.000 0.287 464 M C -0.616 175.575 176.300 -0.181 0.000 1.186 464 M CA -0.934 54.257 55.300 -0.182 0.000 0.927 464 M CB 1.687 34.144 32.600 -0.238 0.000 1.715 464 M HN -0.395 nan 8.290 nan 0.000 0.478 465 N N 1.355 119.941 118.700 -0.190 0.000 2.294 465 N HA 0.465 5.203 4.740 -0.004 0.000 0.248 465 N C -0.660 174.724 175.510 -0.209 0.000 1.300 465 N CA -0.289 52.646 53.050 -0.191 0.000 0.925 465 N CB 0.572 38.939 38.487 -0.200 0.000 1.188 465 N HN 0.716 nan 8.380 nan 0.000 0.512 466 I N 1.086 121.532 120.570 -0.207 0.000 2.517 466 I HA 0.065 4.233 4.170 -0.004 0.000 0.285 466 I C 0.686 176.661 176.117 -0.237 0.000 1.106 466 I CA -0.286 60.890 61.300 -0.206 0.000 1.402 466 I CB 0.328 38.218 38.000 -0.185 0.000 1.399 466 I HN 0.463 nan 8.210 nan 0.000 0.535 467 A N 5.415 128.106 122.820 -0.214 0.000 2.483 467 A HA 0.420 4.737 4.320 -0.004 0.000 0.238 467 A C 0.071 177.606 177.584 -0.083 0.000 1.070 467 A CA 0.120 52.067 52.037 -0.149 0.000 0.770 467 A CB 0.343 19.270 19.000 -0.121 0.000 1.008 467 A HN 0.652 nan 8.150 nan 0.000 0.497 468 S N -0.531 115.252 115.700 0.137 0.000 2.536 468 S HA 0.857 5.324 4.470 -0.004 0.000 0.287 468 S C 0.276 175.189 174.600 0.522 0.000 1.101 468 S CA 0.143 58.487 58.200 0.240 0.000 0.950 468 S CB 1.943 65.163 63.200 0.033 0.000 1.056 468 S HN 1.808 nan 8.310 nan 0.000 0.481 469 G N 0.587 109.669 108.800 0.470 0.000 2.498 469 G HA2 0.322 4.279 3.960 -0.004 0.000 0.181 469 G HA3 0.322 4.279 3.960 -0.004 0.000 0.181 469 G C -1.650 173.237 174.900 -0.021 0.000 1.169 469 G CA -0.264 44.969 45.100 0.223 0.000 0.992 469 G HN 0.828 nan 8.290 nan 0.000 0.490 470 C N 1.581 120.731 119.300 -0.250 0.000 2.321 470 C HA 0.523 4.981 4.460 -0.004 0.000 0.323 470 C C -1.331 173.485 174.990 -0.291 0.000 1.191 470 C CA -0.968 57.980 59.018 -0.117 0.000 1.455 470 C CB 1.387 29.225 27.740 0.163 0.000 2.083 470 C HN 0.508 nan 8.230 nan 0.000 0.442 471 P HA -0.097 nan 4.420 nan 0.000 0.220 471 P C 0.831 178.064 177.300 -0.113 0.000 1.148 471 P CA 1.321 64.379 63.100 -0.071 0.000 0.803 471 P CB 0.070 31.791 31.700 0.035 0.000 0.782 472 V N -4.891 114.925 119.914 -0.165 0.000 2.622 472 V HA 0.300 4.418 4.120 -0.004 0.000 0.296 472 V C 1.014 177.097 176.094 -0.018 0.000 1.174 472 V CA -0.503 61.602 62.300 -0.325 0.000 1.391 472 V CB -1.351 30.137 31.823 -0.558 0.000 1.553 472 V HN -0.109 nan 8.190 nan 0.000 0.581 473 F N 2.644 122.566 119.950 -0.046 0.000 2.075 473 F HA 0.100 4.624 4.527 -0.004 0.000 0.297 473 F C 0.969 176.796 175.800 0.046 0.000 1.113 473 F CA 2.065 60.055 58.000 -0.017 0.000 1.218 473 F CB 0.525 39.495 39.000 -0.050 0.000 0.984 473 F HN 0.376 nan 8.300 nan 0.000 0.472 474 V N -2.897 117.148 119.914 0.219 0.000 3.012 474 V HA 0.794 4.912 4.120 -0.004 0.000 0.307 474 V C -0.456 175.682 176.094 0.074 0.000 1.166 474 V CA -1.302 61.046 62.300 0.080 0.000 0.974 474 V CB 0.577 32.388 31.823 -0.019 0.000 1.040 474 V HN 0.265 nan 8.190 nan 0.000 0.428 475 A N 2.077 124.807 122.820 -0.151 0.000 2.477 475 A HA 0.368 4.686 4.320 -0.004 0.000 0.246 475 A C 0.992 178.458 177.584 -0.196 0.000 1.078 475 A CA 0.048 51.801 52.037 -0.474 0.000 0.770 475 A CB 0.302 19.102 19.000 -0.333 0.000 1.011 475 A HN 1.016 nan 8.150 nan 0.000 0.494 476 Q N 0.890 120.589 119.800 -0.168 0.000 2.181 476 Q HA -0.190 4.148 4.340 -0.004 0.000 0.205 476 Q C 2.209 178.207 176.000 -0.004 0.000 0.980 476 Q CA 2.042 57.834 55.803 -0.019 0.000 0.862 476 Q CB -0.397 28.353 28.738 0.019 0.000 0.905 476 Q HN 1.084 nan 8.270 nan 0.000 0.429 477 T N -1.344 113.186 114.554 -0.040 0.000 2.643 477 T HA -0.134 4.214 4.350 -0.004 0.000 0.264 477 T C 2.034 176.741 174.700 0.010 0.000 1.045 477 T CA 1.437 63.530 62.100 -0.011 0.000 1.155 477 T CB -0.812 68.040 68.868 -0.027 0.000 0.863 477 T HN 0.055 nan 8.240 nan 0.000 0.420 478 V N 2.299 122.211 119.914 -0.003 0.000 2.231 478 V HA -0.164 3.953 4.120 -0.004 0.000 0.250 478 V C 2.661 178.828 176.094 0.121 0.000 1.058 478 V CA 2.206 64.534 62.300 0.048 0.000 1.022 478 V CB -1.191 30.642 31.823 0.017 0.000 0.640 478 V HN 0.521 nan 8.190 nan 0.000 0.445 479 L N 0.587 121.846 121.223 0.059 0.000 1.934 479 L HA -0.272 4.065 4.340 -0.004 0.000 0.227 479 L C 2.456 179.401 176.870 0.124 0.000 1.084 479 L CA 2.451 57.339 54.840 0.079 0.000 0.790 479 L CB -1.087 40.969 42.059 -0.005 0.000 0.896 479 L HN 0.424 nan 8.230 nan 0.000 0.437 480 E N -0.795 119.433 120.200 0.047 0.000 2.273 480 E HA -0.235 4.112 4.350 -0.004 0.000 0.198 480 E C 1.301 177.921 176.600 0.033 0.000 1.002 480 E CA 1.350 57.767 56.400 0.027 0.000 0.828 480 E CB -0.266 29.478 29.700 0.073 0.000 0.747 480 E HN 0.573 nan 8.360 nan 0.000 0.491 481 N N -0.386 118.343 118.700 0.049 0.000 2.280 481 N HA 0.075 4.813 4.740 -0.004 0.000 0.192 481 N C 0.123 175.640 175.510 0.012 0.000 1.109 481 N CA 0.273 53.339 53.050 0.027 0.000 0.855 481 N CB 1.101 39.602 38.487 0.024 0.000 0.974 481 N HN 0.084 nan 8.380 nan 0.000 0.482 482 G N -0.932 107.891 108.800 0.040 0.000 2.642 482 G HA2 0.306 4.264 3.960 -0.004 0.000 0.291 482 G HA3 0.306 4.264 3.960 -0.004 0.000 0.291 482 G C 0.224 174.977 174.900 -0.245 0.000 1.345 482 G CA -0.398 44.632 45.100 -0.117 0.000 1.043 482 G HN 0.172 nan 8.290 nan 0.000 0.528 483 T N -2.266 111.978 114.554 -0.516 0.000 3.260 483 T HA 0.251 4.599 4.350 -0.004 0.000 0.254 483 T C 0.549 175.049 174.700 -0.333 0.000 0.951 483 T CA -0.250 61.647 62.100 -0.338 0.000 0.918 483 T CB -0.415 68.296 68.868 -0.260 0.000 1.098 483 T HN 0.379 nan 8.240 nan 0.000 0.563 484 Y N 0.927 121.216 120.300 -0.020 0.000 2.347 484 Y HA 0.445 4.992 4.550 -0.004 0.000 0.294 484 Y C 1.201 177.076 175.900 -0.041 0.000 1.117 484 Y CA -0.876 57.221 58.100 -0.006 0.000 1.184 484 Y CB -0.015 38.435 38.460 -0.017 0.000 1.047 484 Y HN 0.322 nan 8.280 nan 0.000 0.546 485 I N 1.626 122.213 120.570 0.029 0.000 2.428 485 I HA 0.245 4.413 4.170 -0.004 0.000 0.289 485 I C -0.135 175.967 176.117 -0.026 0.000 1.019 485 I CA -0.404 60.847 61.300 -0.081 0.000 1.351 485 I CB 1.291 39.150 38.000 -0.236 0.000 1.412 485 I HN -0.028 nan 8.210 nan 0.000 0.513 486 K N 4.683 125.088 120.400 0.008 0.000 2.550 486 K HA 0.239 4.557 4.320 -0.004 0.000 0.252 486 K C -1.223 175.402 176.600 0.042 0.000 0.943 486 K CA -0.532 55.772 56.287 0.029 0.000 0.806 486 K CB 1.225 33.756 32.500 0.051 0.000 1.289 486 K HN 0.629 nan 8.250 nan 0.000 0.435 487 D N 3.075 123.493 120.400 0.030 0.000 2.723 487 D HA -0.183 4.454 4.640 -0.004 0.000 0.236 487 D C -0.742 175.574 176.300 0.027 0.000 1.138 487 D CA 1.608 55.627 54.000 0.032 0.000 0.676 487 D CB -0.764 40.063 40.800 0.045 0.000 1.069 487 D HN 0.867 nan 8.370 nan 0.000 0.430 488 D N -0.950 119.468 120.400 0.029 0.000 2.751 488 D HA -0.225 4.413 4.640 -0.004 0.000 0.233 488 D C -0.658 175.662 176.300 0.034 0.000 1.149 488 D CA 1.898 55.930 54.000 0.054 0.000 0.682 488 D CB -0.701 40.129 40.800 0.051 0.000 1.068 488 D HN 0.521 nan 8.370 nan 0.000 0.429 489 T N -1.236 113.308 114.554 -0.017 0.000 2.923 489 T HA 0.643 4.991 4.350 -0.004 0.000 0.311 489 T C -0.378 174.222 174.700 -0.166 0.000 1.183 489 T CA -0.451 61.579 62.100 -0.116 0.000 1.020 489 T CB 1.097 69.865 68.868 -0.167 0.000 1.165 489 T HN 0.388 nan 8.240 nan 0.000 0.482 490 I N -0.088 120.301 120.570 -0.301 0.000 3.002 490 I HA 0.897 5.064 4.170 -0.004 0.000 0.310 490 I C -1.736 174.104 176.117 -0.461 0.000 1.087 490 I CA -1.501 59.665 61.300 -0.224 0.000 1.017 490 I CB 2.226 40.116 38.000 -0.184 0.000 1.226 490 I HN 0.532 nan 8.210 nan 0.000 0.443 491 F N 3.449 123.338 119.950 -0.102 0.000 2.507 491 F HA 0.613 5.138 4.527 -0.004 0.000 0.328 491 F C -0.271 175.463 175.800 -0.110 0.000 1.136 491 F CA -0.422 57.515 58.000 -0.105 0.000 0.930 491 F CB 1.799 40.761 39.000 -0.063 0.000 1.166 491 F HN 0.240 nan 8.300 nan 0.000 0.436 492 I N 3.496 124.070 120.570 0.006 0.000 2.437 492 I HA 0.403 4.570 4.170 -0.004 0.000 0.298 492 I C -0.444 175.716 176.117 0.071 0.000 0.984 492 I CA -0.777 60.523 61.300 0.000 0.000 1.214 492 I CB 1.999 39.970 38.000 -0.048 0.000 1.365 492 I HN 0.506 nan 8.210 nan 0.000 0.469 493 K N 5.408 125.812 120.400 0.007 0.000 2.378 493 K HA 0.708 5.025 4.320 -0.004 0.000 0.252 493 K C -1.795 174.766 176.600 -0.065 0.000 0.931 493 K CA -0.534 55.736 56.287 -0.028 0.000 0.794 493 K CB 2.128 34.597 32.500 -0.052 0.000 1.181 493 K HN 0.381 nan 8.250 nan 0.000 0.425 494 V N 5.230 125.067 119.914 -0.128 0.000 2.680 494 V HA 0.548 4.665 4.120 -0.004 0.000 0.309 494 V C -0.532 175.493 176.094 -0.114 0.000 1.052 494 V CA -0.836 61.383 62.300 -0.134 0.000 0.908 494 V CB 1.778 33.495 31.823 -0.176 0.000 1.001 494 V HN 0.707 nan 8.190 nan 0.000 0.431 495 I N 3.790 124.314 120.570 -0.078 0.000 2.468 495 I HA 0.417 4.584 4.170 -0.004 0.000 0.284 495 I C -0.828 175.257 176.117 -0.053 0.000 1.038 495 I CA -0.619 60.660 61.300 -0.034 0.000 1.083 495 I CB 2.067 40.040 38.000 -0.045 0.000 1.223 495 I HN 0.272 nan 8.210 nan 0.000 0.443 496 V N 4.571 124.514 119.914 0.049 0.000 2.394 496 V HA 0.178 4.296 4.120 -0.004 0.000 0.282 496 V C -0.087 176.006 176.094 -0.002 0.000 1.031 496 V CA -0.514 61.793 62.300 0.011 0.000 0.881 496 V CB 1.781 33.696 31.823 0.154 0.000 0.982 496 V HN 0.676 nan 8.190 nan 0.000 0.451 497 D N 3.245 123.603 120.400 -0.071 0.000 2.383 497 D HA 0.170 4.807 4.640 -0.004 0.000 0.252 497 D C 1.141 177.405 176.300 -0.059 0.000 1.166 497 D CA 0.527 54.485 54.000 -0.070 0.000 0.879 497 D CB 1.422 42.158 40.800 -0.106 0.000 1.164 497 D HN 0.731 nan 8.370 nan 0.000 0.462 498 T N -0.635 113.903 114.554 -0.027 0.000 2.985 498 T HA 0.009 4.357 4.350 -0.004 0.000 0.254 498 T C 1.848 176.532 174.700 -0.026 0.000 1.021 498 T CA 0.400 62.493 62.100 -0.012 0.000 0.957 498 T CB -0.278 68.601 68.868 0.018 0.000 1.047 498 T HN 0.327 nan 8.240 nan 0.000 0.511 499 S N 2.472 118.152 115.700 -0.034 0.000 2.353 499 S HA -0.287 4.181 4.470 -0.004 0.000 0.222 499 S C 1.870 176.445 174.600 -0.042 0.000 1.035 499 S CA 1.458 59.639 58.200 -0.033 0.000 1.025 499 S CB -1.131 62.049 63.200 -0.033 0.000 0.902 499 S HN 0.487 nan 8.310 nan 0.000 0.440 500 D N 1.960 122.323 120.400 -0.062 0.000 2.191 500 D HA -0.175 4.462 4.640 -0.004 0.000 0.190 500 D C 0.510 176.774 176.300 -0.060 0.000 1.007 500 D CA 1.044 54.999 54.000 -0.074 0.000 0.865 500 D CB -0.529 40.200 40.800 -0.118 0.000 0.929 500 D HN 0.496 nan 8.370 nan 0.000 0.447 501 L N 1.612 122.803 121.223 -0.053 0.000 2.615 501 L HA -0.034 4.303 4.340 -0.004 0.000 0.271 501 L C -1.267 175.586 176.870 -0.029 0.000 1.183 501 L CA -1.030 53.789 54.840 -0.036 0.000 0.933 501 L CB 0.159 42.210 42.059 -0.014 0.000 1.199 501 L HN 0.009 nan 8.230 nan 0.000 0.487 502 P HA -0.173 nan 4.420 nan 0.000 0.208 502 P C 0.021 177.312 177.300 -0.016 0.000 1.180 502 P CA 1.403 64.490 63.100 -0.022 0.000 0.935 502 P CB 0.237 31.925 31.700 -0.021 0.000 0.785 503 D N -2.684 117.707 120.400 -0.015 0.000 3.453 503 D HA 0.199 4.837 4.640 -0.004 0.000 0.312 503 D C -2.059 174.236 176.300 -0.008 0.000 1.349 503 D CA -0.421 53.574 54.000 -0.009 0.000 0.739 503 D CB -0.169 40.628 40.800 -0.006 0.000 1.312 503 D HN 0.163 nan 8.370 nan 0.000 0.628 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 504 P CB 0.000 31.675 31.700 -0.041 0.000 0.726