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 3i8r_1_B DATA FIRST_RESID 307 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGKGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 307 G HA2 0.000 nan 3.960 nan 0.000 0.244 307 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 307 G C 0.000 174.884 174.900 -0.027 0.000 0.946 307 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 308 L N 1.285 122.487 121.223 -0.036 0.000 2.042 308 L HA 0.101 4.442 4.340 0.003 0.000 0.210 308 L C 2.941 179.764 176.870 -0.078 0.000 1.076 308 L CA 3.486 58.293 54.840 -0.055 0.000 0.749 308 L CB -0.556 41.470 42.059 -0.056 0.000 0.893 308 L HN 0.889 nan 8.230 nan 0.000 0.432 309 A N -1.468 121.324 122.820 -0.046 0.000 1.933 309 A HA -0.131 4.191 4.320 0.003 0.000 0.218 309 A C 2.251 179.830 177.584 -0.008 0.000 1.175 309 A CA 1.927 53.954 52.037 -0.015 0.000 0.628 309 A CB -0.952 18.082 19.000 0.056 0.000 0.814 309 A HN 0.302 nan 8.150 nan 0.000 0.444 310 V N -0.314 119.596 119.914 -0.006 0.000 2.379 310 V HA -0.200 3.921 4.120 0.003 0.000 0.245 310 V C 2.460 178.542 176.094 -0.020 0.000 1.044 310 V CA 2.108 64.409 62.300 0.002 0.000 1.036 310 V CB -0.548 31.277 31.823 0.003 0.000 0.664 310 V HN 0.769 nan 8.190 nan 0.000 0.453 311 E N 0.080 120.256 120.200 -0.040 0.000 2.110 311 E HA -0.206 4.145 4.350 0.003 0.000 0.193 311 E C 2.220 178.772 176.600 -0.080 0.000 0.988 311 E CA 1.159 57.529 56.400 -0.050 0.000 0.804 311 E CB -0.119 29.554 29.700 -0.046 0.000 0.745 311 E HN 0.540 nan 8.360 nan 0.000 0.458 312 L N 0.842 121.972 121.223 -0.154 0.000 2.012 312 L HA -0.220 4.122 4.340 0.003 0.000 0.210 312 L C 2.761 179.579 176.870 -0.087 0.000 1.073 312 L CA 1.573 56.255 54.840 -0.264 0.000 0.748 312 L CB -0.383 41.200 42.059 -0.793 0.000 0.891 312 L HN 0.121 nan 8.230 nan 0.000 0.431 313 K N -0.257 120.147 120.400 0.006 0.000 2.026 313 K HA -0.229 4.093 4.320 0.003 0.000 0.208 313 K C 2.122 178.738 176.600 0.027 0.000 1.048 313 K CA 1.617 57.975 56.287 0.118 0.000 0.929 313 K CB -0.016 32.558 32.500 0.123 0.000 0.713 313 K HN 0.381 nan 8.250 nan 0.000 0.439 314 Q N -0.035 119.763 119.800 -0.003 0.000 2.083 314 Q HA -0.103 4.239 4.340 0.003 0.000 0.198 314 Q C 2.145 178.122 176.000 -0.037 0.000 0.969 314 Q CA 1.741 57.532 55.803 -0.020 0.000 0.838 314 Q CB 0.006 28.734 28.738 -0.017 0.000 0.900 314 Q HN 0.425 nan 8.270 nan 0.000 0.436 315 S N 0.080 115.754 115.700 -0.042 0.000 2.481 315 S HA -0.072 4.400 4.470 0.003 0.000 0.231 315 S C 1.765 176.314 174.600 -0.086 0.000 0.996 315 S CA 1.214 59.383 58.200 -0.053 0.000 0.942 315 S CB -0.257 62.916 63.200 -0.046 0.000 0.768 315 S HN 0.418 nan 8.310 nan 0.000 0.520 316 T N -2.493 111.994 114.554 -0.111 0.000 3.129 316 T HA 0.682 5.034 4.350 0.003 0.000 0.267 316 T C 1.476 175.958 174.700 -0.364 0.000 1.018 316 T CA 0.142 62.060 62.100 -0.303 0.000 0.903 316 T CB 0.416 69.058 68.868 -0.377 0.000 1.067 316 T HN 0.383 nan 8.240 nan 0.000 0.549 317 A N 1.836 124.558 122.820 -0.163 0.000 1.898 317 A HA -0.091 4.231 4.320 0.003 0.000 0.216 317 A C 2.393 179.935 177.584 -0.070 0.000 1.181 317 A CA 1.544 53.521 52.037 -0.101 0.000 0.620 317 A CB -0.717 18.251 19.000 -0.053 0.000 0.819 317 A HN 0.582 nan 8.150 nan 0.000 0.442 318 Q N -0.434 119.321 119.800 -0.076 0.000 2.084 318 Q HA -0.142 4.199 4.340 0.003 0.000 0.202 318 Q C 2.137 178.112 176.000 -0.043 0.000 0.978 318 Q CA 1.669 57.451 55.803 -0.035 0.000 0.844 318 Q CB -0.335 28.388 28.738 -0.025 0.000 0.898 318 Q HN 0.589 nan 8.270 nan 0.000 0.426 319 A N 0.493 123.227 122.820 -0.144 0.000 1.930 319 A HA -0.223 4.098 4.320 0.003 0.000 0.217 319 A C 2.030 179.554 177.584 -0.100 0.000 1.175 319 A CA 1.465 53.420 52.037 -0.136 0.000 0.627 319 A CB -1.021 17.809 19.000 -0.282 0.000 0.815 319 A HN 0.614 nan 8.150 nan 0.000 0.443 320 H N -0.173 118.690 119.070 -0.345 0.000 2.352 320 H HA -0.153 4.406 4.556 0.005 0.000 0.299 320 H C 2.015 177.343 175.328 0.000 0.000 1.097 320 H CA 2.057 58.077 56.048 -0.045 0.000 1.311 320 H CB -0.099 29.629 29.762 -0.057 0.000 1.377 320 H HN 0.702 nan 8.280 nan 0.000 0.504 321 E N 0.471 120.735 120.200 0.107 0.000 2.106 321 E HA -0.151 4.201 4.350 0.003 0.000 0.192 321 E C 2.413 178.993 176.600 -0.034 0.000 0.984 321 E CA 0.766 57.182 56.400 0.026 0.000 0.806 321 E CB 0.045 29.788 29.700 0.071 0.000 0.750 321 E HN 0.342 nan 8.360 nan 0.000 0.458 322 K N 0.073 120.508 120.400 0.058 0.000 2.097 322 K HA -0.145 4.177 4.320 0.003 0.000 0.206 322 K C 1.973 178.545 176.600 -0.046 0.000 1.049 322 K CA 1.133 57.496 56.287 0.125 0.000 0.933 322 K CB -0.120 32.503 32.500 0.204 0.000 0.717 322 K HN 0.126 nan 8.250 nan 0.000 0.442 323 A N 1.350 124.073 122.820 -0.163 0.000 1.930 323 A HA -0.149 4.173 4.320 0.003 0.000 0.217 323 A C 1.694 179.182 177.584 -0.160 0.000 1.175 323 A CA 1.455 53.303 52.037 -0.316 0.000 0.627 323 A CB -0.354 18.615 19.000 -0.052 0.000 0.815 323 A HN 0.473 nan 8.150 nan 0.000 0.443 324 E N -0.827 119.255 120.200 -0.198 0.000 2.268 324 E HA -0.153 4.199 4.350 0.003 0.000 0.195 324 E C 0.956 177.429 176.600 -0.212 0.000 0.995 324 E CA 0.926 57.188 56.400 -0.230 0.000 0.836 324 E CB -0.155 29.366 29.700 -0.298 0.000 0.763 324 E HN 0.684 nan 8.360 nan 0.000 0.491 325 H N -0.218 118.846 119.070 -0.011 0.000 2.529 325 H HA 0.152 4.710 4.556 0.003 0.000 0.277 325 H C 0.553 175.905 175.328 0.040 0.000 1.004 325 H CA -0.046 56.013 56.048 0.017 0.000 1.167 325 H CB 0.162 29.948 29.762 0.040 0.000 1.445 325 H HN -0.042 nan 8.280 nan 0.000 0.554 326 S N 0.942 116.702 115.700 0.100 0.000 2.563 326 S HA -0.072 4.400 4.470 0.003 0.000 0.294 326 S C 1.402 176.092 174.600 0.150 0.000 1.279 326 S CA 0.051 58.351 58.200 0.167 0.000 1.069 326 S CB 0.659 63.964 63.200 0.175 0.000 0.828 326 S HN 0.337 nan 8.310 nan 0.000 0.497 327 T N 5.670 120.336 114.554 0.186 0.000 2.746 327 T HA -0.111 4.241 4.350 0.003 0.000 0.267 327 T C 1.225 175.995 174.700 0.117 0.000 1.039 327 T CA 1.848 64.028 62.100 0.133 0.000 1.142 327 T CB -0.465 68.486 68.868 0.139 0.000 0.866 327 T HN 0.757 nan 8.240 nan 0.000 0.444 328 F N 1.071 121.052 119.950 0.053 0.000 2.146 328 F HA 0.004 4.533 4.527 0.003 0.000 0.298 328 F C 2.174 177.930 175.800 -0.073 0.000 1.096 328 F CA 1.025 59.036 58.000 0.018 0.000 1.275 328 F CB -0.270 38.773 39.000 0.073 0.000 1.008 328 F HN -0.003 nan 8.300 nan 0.000 0.480 329 M N 0.648 120.150 119.600 -0.164 0.000 2.200 329 M HA -0.098 4.384 4.480 0.003 0.000 0.265 329 M C 2.561 178.687 176.300 -0.290 0.000 1.066 329 M CA 1.909 56.964 55.300 -0.408 0.000 1.127 329 M CB -1.102 31.179 32.600 -0.532 0.000 1.379 329 M HN 0.321 nan 8.290 nan 0.000 0.420 330 S N -0.891 114.713 115.700 -0.160 0.000 2.387 330 S HA -0.104 4.368 4.470 0.003 0.000 0.226 330 S C 1.678 176.192 174.600 -0.144 0.000 1.026 330 S CA 1.251 59.387 58.200 -0.107 0.000 0.972 330 S CB -0.646 62.544 63.200 -0.017 0.000 0.814 330 S HN 0.404 nan 8.310 nan 0.000 0.477 331 D N 1.557 121.855 120.400 -0.171 0.000 2.117 331 D HA -0.010 4.632 4.640 0.003 0.000 0.197 331 D C 1.875 178.033 176.300 -0.237 0.000 0.987 331 D CA 0.899 54.793 54.000 -0.178 0.000 0.829 331 D CB -0.485 40.224 40.800 -0.153 0.000 0.961 331 D HN 0.379 nan 8.370 nan 0.000 0.460 332 L N 0.326 121.316 121.223 -0.388 0.000 2.056 332 L HA -0.042 4.299 4.340 0.003 0.000 0.207 332 L C 2.073 178.870 176.870 -0.122 0.000 1.078 332 L CA 1.332 55.999 54.840 -0.289 0.000 0.749 332 L CB -0.299 41.423 42.059 -0.561 0.000 0.901 332 L HN -0.005 nan 8.230 nan 0.000 0.433 333 L N -0.835 120.283 121.223 -0.176 0.000 2.240 333 L HA -0.108 4.234 4.340 0.003 0.000 0.211 333 L C 2.007 178.772 176.870 -0.175 0.000 1.106 333 L CA 0.851 55.620 54.840 -0.118 0.000 0.793 333 L CB -0.439 41.559 42.059 -0.100 0.000 0.927 333 L HN 0.223 nan 8.230 nan 0.000 0.446 334 K N 0.306 120.561 120.400 -0.242 0.000 2.505 334 K HA 0.117 4.439 4.320 0.003 0.000 0.192 334 K C 1.096 177.248 176.600 -0.747 0.000 1.025 334 K CA 0.506 56.601 56.287 -0.321 0.000 1.086 334 K CB 0.149 32.547 32.500 -0.169 0.000 0.840 334 K HN 0.361 nan 8.250 nan 0.000 0.514 335 G N 2.047 110.262 108.800 -0.975 0.000 2.160 335 G HA2 -0.323 3.638 3.960 0.003 0.000 0.251 335 G HA3 -0.323 3.638 3.960 0.003 0.000 0.251 335 G C 0.619 175.365 174.900 -0.258 0.000 1.008 335 G CA 0.247 44.720 45.100 -1.046 0.000 0.724 335 G HN 0.383 nan 8.290 nan 0.000 0.514 336 R N -0.930 119.488 120.500 -0.136 0.000 2.276 336 R HA 0.336 4.678 4.340 0.003 0.000 0.196 336 R C 1.891 178.200 176.300 0.016 0.000 0.961 336 R CA 0.604 56.677 56.100 -0.045 0.000 1.024 336 R CB 0.051 30.308 30.300 -0.071 0.000 0.940 336 R HN 0.509 nan 8.270 nan 0.000 0.480 337 L N -1.426 119.833 121.223 0.061 0.000 2.617 337 L HA 0.539 4.881 4.340 0.003 0.000 0.193 337 L C 0.887 177.658 176.870 -0.164 0.000 1.655 337 L CA -0.539 54.270 54.840 -0.053 0.000 3.079 337 L CB -0.036 41.932 42.059 -0.152 0.000 2.896 337 L HN 0.068 nan 8.230 nan 0.000 0.876 338 G N -1.519 106.909 108.800 -0.619 0.000 2.576 338 G HA2 0.336 4.297 3.960 0.003 0.000 0.290 338 G HA3 0.336 4.297 3.960 0.003 0.000 0.290 338 G C -0.366 174.013 174.900 -0.869 0.000 1.442 338 G CA -0.058 44.619 45.100 -0.705 0.000 0.792 338 G HN 0.106 nan 8.290 nan 0.000 0.491 339 V N 0.755 120.363 119.914 -0.511 0.000 2.469 339 V HA -0.045 4.077 4.120 0.003 0.000 0.251 339 V C 2.852 178.901 176.094 -0.074 0.000 1.064 339 V CA 3.535 65.717 62.300 -0.196 0.000 1.066 339 V CB -0.633 31.187 31.823 -0.005 0.000 0.667 339 V HN 1.140 nan 8.190 nan 0.000 0.461 340 A N -0.355 122.408 122.820 -0.095 0.000 1.877 340 A HA -0.234 4.088 4.320 0.003 0.000 0.216 340 A C 1.967 179.540 177.584 -0.018 0.000 1.186 340 A CA 2.004 54.016 52.037 -0.042 0.000 0.620 340 A CB -0.572 18.409 19.000 -0.031 0.000 0.822 340 A HN 0.620 nan 8.150 nan 0.000 0.443 341 E N -0.982 119.210 120.200 -0.013 0.000 2.110 341 E HA -0.123 4.229 4.350 0.003 0.000 0.193 341 E C 1.616 178.326 176.600 0.184 0.000 0.988 341 E CA 1.214 57.688 56.400 0.123 0.000 0.804 341 E CB -0.429 29.365 29.700 0.157 0.000 0.745 341 E HN 0.668 nan 8.360 nan 0.000 0.458 342 F N 1.318 121.231 119.950 -0.061 0.000 2.134 342 F HA -0.200 4.329 4.527 0.003 0.000 0.299 342 F C 1.999 177.794 175.800 -0.008 0.000 1.097 342 F CA 1.599 59.598 58.000 -0.001 0.000 1.264 342 F CB -0.642 38.339 39.000 -0.031 0.000 1.001 342 F HN -0.079 nan 8.300 nan 0.000 0.479 343 T N 0.936 115.365 114.554 -0.207 0.000 2.746 343 T HA -0.167 4.185 4.350 0.003 0.000 0.267 343 T C 2.068 176.587 174.700 -0.302 0.000 1.039 343 T CA 1.644 63.539 62.100 -0.341 0.000 1.142 343 T CB -0.254 68.508 68.868 -0.177 0.000 0.866 343 T HN 0.274 nan 8.240 nan 0.000 0.444 344 R N 0.313 120.727 120.500 -0.143 0.000 2.096 344 R HA -0.011 4.331 4.340 0.003 0.000 0.235 344 R C 2.396 178.634 176.300 -0.104 0.000 1.127 344 R CA 0.952 56.996 56.100 -0.093 0.000 0.968 344 R CB -0.584 29.702 30.300 -0.023 0.000 0.861 344 R HN 0.247 nan 8.270 nan 0.000 0.440 345 L N 1.215 122.395 121.223 -0.071 0.000 2.046 345 L HA -0.184 4.158 4.340 0.003 0.000 0.208 345 L C 2.011 178.753 176.870 -0.214 0.000 1.077 345 L CA 1.830 56.654 54.840 -0.027 0.000 0.747 345 L CB -0.337 41.811 42.059 0.149 0.000 0.896 345 L HN 0.084 nan 8.230 nan 0.000 0.432 346 Q N -0.177 119.344 119.800 -0.465 0.000 2.230 346 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 346 Q C 2.113 177.844 176.000 -0.447 0.000 0.963 346 Q CA 1.420 56.874 55.803 -0.582 0.000 0.866 346 Q CB -0.159 28.102 28.738 -0.795 0.000 0.931 346 Q HN 0.685 nan 8.270 nan 0.000 0.452 347 E N 0.326 120.309 120.200 -0.362 0.000 2.077 347 E HA -0.178 4.174 4.350 0.003 0.000 0.193 347 E C 2.054 178.616 176.600 -0.063 0.000 0.989 347 E CA 0.750 57.017 56.400 -0.221 0.000 0.800 347 E CB 0.140 29.747 29.700 -0.156 0.000 0.746 347 E HN 0.257 nan 8.360 nan 0.000 0.452 348 Q N 0.066 119.815 119.800 -0.086 0.000 2.084 348 Q HA -0.101 4.241 4.340 0.003 0.000 0.202 348 Q C 2.214 178.050 176.000 -0.274 0.000 0.978 348 Q CA 1.361 57.151 55.803 -0.023 0.000 0.844 348 Q CB -0.381 28.411 28.738 0.091 0.000 0.898 348 Q HN 0.268 nan 8.270 nan 0.000 0.426 349 A N -0.060 122.434 122.820 -0.544 0.000 1.933 349 A HA -0.185 4.137 4.320 0.003 0.000 0.218 349 A C 1.877 179.062 177.584 -0.666 0.000 1.175 349 A CA 1.278 52.618 52.037 -1.162 0.000 0.628 349 A CB -1.038 17.496 19.000 -0.776 0.000 0.814 349 A HN 0.538 nan 8.150 nan 0.000 0.444 350 W N 0.786 121.786 121.300 -0.499 0.000 2.335 350 W HA -0.204 4.458 4.660 0.002 0.000 0.311 350 W C 1.742 178.157 176.519 -0.174 0.000 1.213 350 W CA 2.068 59.244 57.345 -0.282 0.000 1.274 350 W CB -0.405 28.916 29.460 -0.231 0.000 1.148 350 W HN 0.267 nan 8.180 nan 0.000 0.498 351 L N 0.004 121.107 121.223 -0.199 0.000 2.046 351 L HA -0.213 4.129 4.340 0.003 0.000 0.208 351 L C 2.613 179.308 176.870 -0.291 0.000 1.077 351 L CA 1.974 56.622 54.840 -0.320 0.000 0.747 351 L CB -1.381 40.633 42.059 -0.075 0.000 0.896 351 L HN 0.175 nan 8.230 nan 0.000 0.432 352 F N -2.303 117.475 119.950 -0.285 0.000 2.293 352 F HA -0.077 4.452 4.527 0.002 0.000 0.297 352 F C 2.183 177.704 175.800 -0.466 0.000 1.089 352 F CA 0.444 58.140 58.000 -0.507 0.000 1.377 352 F CB -1.261 37.254 39.000 -0.808 0.000 1.051 352 F HN -0.122 nan 8.300 nan 0.000 0.511 353 Y N 1.537 121.651 120.300 -0.310 0.000 2.293 353 Y HA -0.135 4.417 4.550 0.002 0.000 0.291 353 Y C 2.659 178.457 175.900 -0.171 0.000 1.137 353 Y CA 1.962 59.971 58.100 -0.153 0.000 1.202 353 Y CB -0.886 37.497 38.460 -0.129 0.000 0.990 353 Y HN 0.107 nan 8.280 nan 0.000 0.537 354 T N -0.235 114.196 114.554 -0.206 0.000 2.684 354 T HA -0.278 4.074 4.350 0.003 0.000 0.267 354 T C 2.189 176.784 174.700 -0.175 0.000 1.036 354 T CA 1.477 63.416 62.100 -0.268 0.000 1.148 354 T CB -0.605 67.920 68.868 -0.572 0.000 0.863 354 T HN 0.459 nan 8.240 nan 0.000 0.436 355 A N 1.104 123.796 122.820 -0.214 0.000 1.898 355 A HA 0.014 4.336 4.320 0.003 0.000 0.216 355 A C 2.239 179.738 177.584 -0.141 0.000 1.181 355 A CA 1.265 53.192 52.037 -0.184 0.000 0.620 355 A CB -0.788 18.072 19.000 -0.234 0.000 0.819 355 A HN 0.417 nan 8.150 nan 0.000 0.442 356 L N 0.270 121.400 121.223 -0.155 0.000 2.042 356 L HA -0.170 4.171 4.340 0.003 0.000 0.210 356 L C 2.053 178.960 176.870 0.062 0.000 1.076 356 L CA 2.529 57.317 54.840 -0.086 0.000 0.749 356 L CB -0.654 41.322 42.059 -0.138 0.000 0.893 356 L HN 0.526 nan 8.230 nan 0.000 0.432 357 E N -1.179 119.083 120.200 0.104 0.000 2.208 357 E HA -0.201 4.150 4.350 0.003 0.000 0.193 357 E C 2.126 178.781 176.600 0.091 0.000 0.988 357 E CA 0.852 57.348 56.400 0.160 0.000 0.828 357 E CB -0.074 29.742 29.700 0.194 0.000 0.763 357 E HN 0.664 nan 8.360 nan 0.000 0.478 358 Q N 0.230 120.048 119.800 0.030 0.000 2.119 358 Q HA -0.109 4.232 4.340 0.003 0.000 0.201 358 Q C 2.238 178.253 176.000 0.024 0.000 0.972 358 Q CA 1.174 56.985 55.803 0.013 0.000 0.847 358 Q CB -0.082 28.641 28.738 -0.025 0.000 0.903 358 Q HN 0.228 nan 8.270 nan 0.000 0.433 359 A N 0.389 123.220 122.820 0.019 0.000 1.873 359 A HA -0.137 4.184 4.320 0.003 0.000 0.215 359 A C 2.333 179.967 177.584 0.083 0.000 1.186 359 A CA 1.273 53.329 52.037 0.031 0.000 0.616 359 A CB -0.745 18.253 19.000 -0.003 0.000 0.823 359 A HN 0.200 nan 8.150 nan 0.000 0.442 360 V N 0.898 120.895 119.914 0.138 0.000 2.282 360 V HA -0.307 3.815 4.120 0.003 0.000 0.249 360 V C 2.235 178.403 176.094 0.122 0.000 1.057 360 V CA 2.442 64.848 62.300 0.178 0.000 1.032 360 V CB -0.937 31.049 31.823 0.272 0.000 0.645 360 V HN 0.509 nan 8.190 nan 0.000 0.447 361 D N 0.337 120.798 120.400 0.101 0.000 2.123 361 D HA -0.160 4.482 4.640 0.003 0.000 0.196 361 D C 2.217 178.554 176.300 0.062 0.000 0.992 361 D CA 1.789 55.834 54.000 0.075 0.000 0.833 361 D CB -0.433 40.404 40.800 0.061 0.000 0.954 361 D HN 0.464 nan 8.370 nan 0.000 0.455 362 A N 0.508 123.361 122.820 0.054 0.000 1.902 362 A HA -0.131 4.191 4.320 0.003 0.000 0.217 362 A C 2.550 180.167 177.584 0.055 0.000 1.181 362 A CA 1.296 53.359 52.037 0.043 0.000 0.623 362 A CB -0.734 18.283 19.000 0.028 0.000 0.818 362 A HN 0.155 nan 8.150 nan 0.000 0.443 363 V N 0.023 119.981 119.914 0.073 0.000 2.358 363 V HA -0.230 3.892 4.120 0.003 0.000 0.246 363 V C 2.637 178.802 176.094 0.119 0.000 1.047 363 V CA 2.182 64.541 62.300 0.099 0.000 1.035 363 V CB -0.808 31.092 31.823 0.128 0.000 0.658 363 V HN 0.657 nan 8.190 nan 0.000 0.452 364 R N 0.437 120.995 120.500 0.097 0.000 2.096 364 R HA -0.152 4.190 4.340 0.003 0.000 0.235 364 R C 2.175 178.514 176.300 0.066 0.000 1.127 364 R CA 1.637 57.784 56.100 0.077 0.000 0.968 364 R CB -0.394 29.943 30.300 0.062 0.000 0.861 364 R HN 0.486 nan 8.270 nan 0.000 0.440 365 A N 0.242 123.098 122.820 0.060 0.000 2.121 365 A HA -0.102 4.220 4.320 0.003 0.000 0.218 365 A C 1.949 179.563 177.584 0.050 0.000 1.154 365 A CA 1.493 53.558 52.037 0.047 0.000 0.679 365 A CB -0.323 18.701 19.000 0.039 0.000 0.795 365 A HN 0.565 nan 8.150 nan 0.000 0.458 366 S N -2.114 113.625 115.700 0.065 0.000 2.558 366 S HA 0.370 4.842 4.470 0.003 0.000 0.217 366 S C 1.384 176.039 174.600 0.091 0.000 0.975 366 S CA 1.054 59.296 58.200 0.069 0.000 0.912 366 S CB -0.220 63.020 63.200 0.068 0.000 0.776 366 S HN 1.849 nan 8.310 nan 0.000 0.526 367 G N 0.492 109.348 108.800 0.092 0.000 2.141 367 G HA2 -0.250 3.712 3.960 0.003 0.000 0.242 367 G HA3 -0.250 3.712 3.960 0.003 0.000 0.242 367 G C -0.257 174.708 174.900 0.108 0.000 0.982 367 G CA 0.061 45.208 45.100 0.078 0.000 0.662 367 G HN 0.604 nan 8.290 nan 0.000 0.527 368 F N 1.193 121.140 119.950 -0.005 0.000 2.410 368 F HA 0.569 5.099 4.527 0.004 0.000 0.349 368 F C 1.013 176.798 175.800 -0.025 0.000 1.117 368 F CA 0.171 58.165 58.000 -0.009 0.000 1.104 368 F CB 1.349 40.350 39.000 0.003 0.000 1.122 368 F HN 1.345 nan 8.300 nan 0.000 0.483 369 A N 3.900 126.337 122.820 -0.639 0.000 2.832 369 A HA -0.278 4.044 4.320 0.003 0.000 0.280 369 A C 1.611 179.068 177.584 -0.211 0.000 1.464 369 A CA 1.378 53.145 52.037 -0.451 0.000 0.804 369 A CB -2.431 16.344 19.000 -0.374 0.000 1.020 369 A HN 0.908 nan 8.150 nan 0.000 0.563 370 E N 0.090 120.203 120.200 -0.144 0.000 2.058 370 E HA -0.223 4.129 4.350 0.003 0.000 0.194 370 E C 2.388 178.941 176.600 -0.078 0.000 0.997 370 E CA 1.683 58.039 56.400 -0.074 0.000 0.801 370 E CB -0.193 29.481 29.700 -0.043 0.000 0.746 370 E HN 1.233 nan 8.360 nan 0.000 0.450 371 S N 0.815 116.453 115.700 -0.103 0.000 2.423 371 S HA -0.130 4.342 4.470 0.003 0.000 0.231 371 S C 2.041 176.579 174.600 -0.104 0.000 1.014 371 S CA 0.564 58.711 58.200 -0.089 0.000 0.965 371 S CB -0.189 62.951 63.200 -0.100 0.000 0.785 371 S HN 0.146 nan 8.310 nan 0.000 0.495 372 L N 1.073 122.197 121.223 -0.166 0.000 2.056 372 L HA 0.280 4.622 4.340 0.003 0.000 0.207 372 L C 1.128 177.934 176.870 -0.107 0.000 1.078 372 L CA 1.418 56.135 54.840 -0.205 0.000 0.749 372 L CB -0.410 41.445 42.059 -0.339 0.000 0.901 372 L HN 0.380 nan 8.230 nan 0.000 0.433 373 L N 1.083 122.227 121.223 -0.132 0.000 2.583 373 L HA 0.109 4.451 4.340 0.003 0.000 0.239 373 L C -0.246 176.665 176.870 0.067 0.000 1.347 373 L CA -0.406 54.390 54.840 -0.072 0.000 1.246 373 L CB -0.921 41.099 42.059 -0.065 0.000 1.496 373 L HN 0.130 nan 8.230 nan 0.000 0.413 374 D N 3.073 123.553 120.400 0.134 0.000 2.382 374 D HA 0.055 4.697 4.640 0.003 0.000 0.259 374 D C -1.203 175.156 176.300 0.098 0.000 1.224 374 D CA -1.861 52.218 54.000 0.132 0.000 0.894 374 D CB 1.431 42.369 40.800 0.229 0.000 1.127 374 D HN 0.112 nan 8.370 nan 0.000 0.487 375 P HA -0.065 nan 4.420 nan 0.000 0.230 375 P C 0.923 178.256 177.300 0.054 0.000 1.158 375 P CA 0.471 63.610 63.100 0.065 0.000 0.769 375 P CB 0.123 31.860 31.700 0.062 0.000 0.807 376 A N 0.261 123.115 122.820 0.058 0.000 2.070 376 A HA -0.116 4.206 4.320 0.003 0.000 0.220 376 A C 2.179 179.797 177.584 0.057 0.000 1.159 376 A CA 1.044 53.110 52.037 0.048 0.000 0.656 376 A CB -1.450 17.575 19.000 0.043 0.000 0.800 376 A HN 0.189 nan 8.150 nan 0.000 0.453 377 L N -0.463 120.768 121.223 0.013 0.000 2.395 377 L HA -0.047 4.294 4.340 0.003 0.000 0.218 377 L C 0.389 177.289 176.870 0.050 0.000 1.130 377 L CA -0.099 54.736 54.840 -0.008 0.000 0.826 377 L CB -0.707 41.076 42.059 -0.459 0.000 0.941 377 L HN 0.382 nan 8.230 nan 0.000 0.451 378 N N 0.687 119.418 118.700 0.052 0.000 2.357 378 N HA -0.046 4.695 4.740 0.003 0.000 0.257 378 N C 0.766 176.344 175.510 0.112 0.000 1.250 378 N CA -0.165 52.968 53.050 0.140 0.000 0.862 378 N CB 0.599 39.153 38.487 0.111 0.000 1.066 378 N HN 0.138 nan 8.380 nan 0.000 0.468 379 R N 1.942 122.544 120.500 0.170 0.000 2.279 379 R HA 0.110 4.452 4.340 0.003 0.000 0.195 379 R C 1.608 177.929 176.300 0.034 0.000 0.905 379 R CA 0.167 56.259 56.100 -0.013 0.000 1.044 379 R CB -0.467 29.671 30.300 -0.270 0.000 1.056 379 R HN 0.581 nan 8.270 nan 0.000 0.535 380 A N 1.784 124.679 122.820 0.126 0.000 1.908 380 A HA -0.158 4.164 4.320 0.003 0.000 0.218 380 A C 1.846 179.591 177.584 0.269 0.000 1.181 380 A CA 1.340 53.482 52.037 0.174 0.000 0.627 380 A CB -0.130 18.933 19.000 0.104 0.000 0.818 380 A HN 0.086 nan 8.150 nan 0.000 0.445 381 E N -0.297 120.012 120.200 0.182 0.000 2.152 381 E HA -0.057 4.295 4.350 0.003 0.000 0.192 381 E C 2.199 178.860 176.600 0.101 0.000 0.983 381 E CA 1.004 57.507 56.400 0.172 0.000 0.818 381 E CB -0.547 29.226 29.700 0.122 0.000 0.758 381 E HN 0.380 nan 8.360 nan 0.000 0.467 382 V N 1.531 121.476 119.914 0.051 0.000 2.343 382 V HA -0.233 3.889 4.120 0.003 0.000 0.247 382 V C 2.516 178.603 176.094 -0.012 0.000 1.051 382 V CA 1.285 63.584 62.300 -0.001 0.000 1.036 382 V CB -0.481 31.303 31.823 -0.066 0.000 0.654 382 V HN 0.188 nan 8.190 nan 0.000 0.451 383 L N -0.010 121.214 121.223 0.002 0.000 2.042 383 L HA -0.192 4.150 4.340 0.003 0.000 0.210 383 L C 2.713 179.452 176.870 -0.218 0.000 1.076 383 L CA 1.674 56.448 54.840 -0.111 0.000 0.749 383 L CB -0.761 41.240 42.059 -0.098 0.000 0.893 383 L HN 0.364 nan 8.230 nan 0.000 0.432 384 A N -0.026 122.727 122.820 -0.111 0.000 1.940 384 A HA -0.226 4.096 4.320 0.003 0.000 0.219 384 A C 2.370 179.911 177.584 -0.071 0.000 1.176 384 A CA 1.618 53.535 52.037 -0.201 0.000 0.631 384 A CB -0.481 18.532 19.000 0.021 0.000 0.814 384 A HN 0.349 nan 8.150 nan 0.000 0.446 385 R N -0.455 120.027 120.500 -0.031 0.000 2.073 385 R HA -0.117 4.224 4.340 0.003 0.000 0.234 385 R C 1.679 177.939 176.300 -0.067 0.000 1.134 385 R CA 1.425 57.515 56.100 -0.018 0.000 0.952 385 R CB -0.488 29.811 30.300 -0.001 0.000 0.850 385 R HN 0.455 nan 8.270 nan 0.000 0.433 386 D N 0.945 121.279 120.400 -0.110 0.000 2.123 386 D HA -0.155 4.487 4.640 0.003 0.000 0.196 386 D C 1.990 178.160 176.300 -0.217 0.000 0.992 386 D CA 1.134 55.061 54.000 -0.121 0.000 0.833 386 D CB -0.208 40.520 40.800 -0.119 0.000 0.954 386 D HN 0.166 nan 8.370 nan 0.000 0.455 387 L N 0.744 121.703 121.223 -0.440 0.000 2.083 387 L HA -0.163 4.179 4.340 0.003 0.000 0.209 387 L C 1.926 178.548 176.870 -0.412 0.000 1.083 387 L CA 0.928 55.322 54.840 -0.744 0.000 0.752 387 L CB -0.294 40.722 42.059 -1.737 0.000 0.899 387 L HN -0.073 nan 8.230 nan 0.000 0.433 388 D N 0.306 120.680 120.400 -0.044 0.000 2.149 388 D HA -0.166 4.475 4.640 0.003 0.000 0.198 388 D C 2.163 178.488 176.300 0.042 0.000 0.990 388 D CA 1.227 55.326 54.000 0.166 0.000 0.839 388 D CB 0.027 40.912 40.800 0.141 0.000 0.948 388 D HN 0.364 nan 8.370 nan 0.000 0.460 389 K N 0.026 120.414 120.400 -0.020 0.000 2.067 389 K HA 0.073 4.394 4.320 0.003 0.000 0.203 389 K C 2.408 178.998 176.600 -0.016 0.000 1.048 389 K CA 0.224 56.505 56.287 -0.009 0.000 0.954 389 K CB -0.067 32.429 32.500 -0.006 0.000 0.737 389 K HN 0.092 nan 8.250 nan 0.000 0.444 390 L N 1.587 122.779 121.223 -0.053 0.000 2.042 390 L HA -0.210 4.132 4.340 0.003 0.000 0.210 390 L C 1.776 178.623 176.870 -0.039 0.000 1.076 390 L CA 1.158 55.971 54.840 -0.044 0.000 0.749 390 L CB -0.373 41.629 42.059 -0.095 0.000 0.893 390 L HN 0.256 nan 8.230 nan 0.000 0.432 391 N N -0.543 118.128 118.700 -0.049 0.000 2.353 391 N HA 0.023 4.765 4.740 0.003 0.000 0.185 391 N C 1.432 176.974 175.510 0.054 0.000 1.098 391 N CA 0.989 54.050 53.050 0.019 0.000 0.872 391 N CB 0.807 39.344 38.487 0.083 0.000 0.970 391 N HN 0.422 nan 8.380 nan 0.000 0.467 392 G N 0.936 109.763 108.800 0.045 0.000 2.168 392 G HA2 -0.268 3.693 3.960 0.003 0.000 0.263 392 G HA3 -0.268 3.693 3.960 0.003 0.000 0.263 392 G C 0.081 175.008 174.900 0.044 0.000 0.977 392 G CA 0.980 46.102 45.100 0.038 0.000 0.659 392 G HN 0.627 nan 8.290 nan 0.000 0.533 393 S N -1.809 113.938 115.700 0.078 0.000 2.588 393 S HA 0.666 5.138 4.470 0.003 0.000 0.269 393 S C 1.215 175.851 174.600 0.059 0.000 1.157 393 S CA 0.812 59.038 58.200 0.043 0.000 0.824 393 S CB 0.948 64.158 63.200 0.016 0.000 1.126 393 S HN 1.533 nan 8.310 nan 0.000 0.464 394 S N 0.849 116.506 115.700 -0.071 0.000 2.561 394 S HA -0.043 4.429 4.470 0.003 0.000 0.225 394 S C 1.393 175.651 174.600 -0.569 0.000 0.977 394 S CA 0.941 58.973 58.200 -0.281 0.000 0.926 394 S CB -0.666 62.389 63.200 -0.241 0.000 0.769 394 S HN 0.841 nan 8.310 nan 0.000 0.533 395 E N 2.010 122.024 120.200 -0.310 0.000 2.338 395 E HA -0.170 4.181 4.350 0.003 0.000 0.197 395 E C 1.857 178.284 176.600 -0.288 0.000 1.007 395 E CA 0.987 57.222 56.400 -0.274 0.000 0.849 395 E CB -0.735 28.896 29.700 -0.115 0.000 0.774 395 E HN 0.943 nan 8.360 nan 0.000 0.506 396 W N 1.755 122.984 121.300 -0.118 0.000 2.359 396 W HA -0.135 4.527 4.660 0.003 0.000 0.275 396 W C 1.323 177.759 176.519 -0.138 0.000 1.217 396 W CA 0.683 57.952 57.345 -0.128 0.000 1.196 396 W CB -0.781 28.578 29.460 -0.169 0.000 1.129 396 W HN -0.002 nan 8.180 nan 0.000 0.566 397 R N 0.969 120.891 120.500 -0.962 0.000 2.127 397 R HA -0.119 4.223 4.340 0.003 0.000 0.238 397 R C 2.292 178.444 176.300 -0.247 0.000 1.134 397 R CA 1.976 57.639 56.100 -0.728 0.000 0.975 397 R CB -0.542 29.216 30.300 -0.903 0.000 0.865 397 R HN 0.053 nan 8.270 nan 0.000 0.447 398 S N 0.125 115.709 115.700 -0.194 0.000 2.603 398 S HA 0.031 4.503 4.470 0.003 0.000 0.220 398 S C 1.322 175.909 174.600 -0.022 0.000 0.967 398 S CA 0.437 58.586 58.200 -0.085 0.000 0.920 398 S CB 0.158 63.306 63.200 -0.087 0.000 0.773 398 S HN 0.408 nan 8.310 nan 0.000 0.529 399 R N 0.215 120.724 120.500 0.016 0.000 2.316 399 R HA 0.428 4.770 4.340 0.003 0.000 0.201 399 R C 0.818 177.163 176.300 0.076 0.000 0.888 399 R CA -0.181 55.947 56.100 0.046 0.000 1.041 399 R CB 0.005 30.337 30.300 0.052 0.000 1.115 399 R HN 0.303 nan 8.270 nan 0.000 0.559 400 I N 1.742 122.385 120.570 0.121 0.000 2.720 400 I HA 0.157 4.328 4.170 0.003 0.000 0.287 400 I C -0.798 175.393 176.117 0.123 0.000 1.090 400 I CA 0.331 61.722 61.300 0.151 0.000 1.384 400 I CB 1.623 39.793 38.000 0.283 0.000 1.420 400 I HN 0.008 nan 8.210 nan 0.000 0.575 401 T N 5.229 119.843 114.554 0.100 0.000 2.932 401 T HA 0.558 4.910 4.350 0.003 0.000 0.318 401 T C -0.888 173.853 174.700 0.069 0.000 1.265 401 T CA -0.322 61.826 62.100 0.079 0.000 1.036 401 T CB 1.191 70.089 68.868 0.051 0.000 1.209 401 T HN 0.795 nan 8.240 nan 0.000 0.484 402 A N 3.079 125.934 122.820 0.058 0.000 2.520 402 A HA 0.519 4.841 4.320 0.003 0.000 0.245 402 A C 0.975 178.583 177.584 0.040 0.000 1.072 402 A CA 0.276 52.342 52.037 0.049 0.000 0.761 402 A CB -0.391 18.626 19.000 0.028 0.000 1.004 402 A HN 1.217 nan 8.150 nan 0.000 0.499 403 S N 2.879 118.605 115.700 0.043 0.000 2.596 403 S HA 0.269 4.740 4.470 0.003 0.000 0.260 403 S C -1.784 172.833 174.600 0.028 0.000 1.336 403 S CA -0.525 57.692 58.200 0.028 0.000 0.993 403 S CB 0.148 63.361 63.200 0.021 0.000 0.923 403 S HN 0.444 nan 8.310 nan 0.000 0.567 404 P HA -0.095 nan 4.420 nan 0.000 0.216 404 P C 1.593 178.911 177.300 0.031 0.000 1.150 404 P CA 2.097 65.210 63.100 0.021 0.000 0.843 404 P CB -0.273 31.437 31.700 0.017 0.000 0.787 405 A N -0.852 121.988 122.820 0.034 0.000 1.902 405 A HA -0.151 4.170 4.320 0.003 0.000 0.217 405 A C 2.274 179.891 177.584 0.056 0.000 1.181 405 A CA 1.759 53.825 52.037 0.049 0.000 0.623 405 A CB -1.639 17.376 19.000 0.026 0.000 0.818 405 A HN 0.044 nan 8.150 nan 0.000 0.443 406 V N 0.104 120.058 119.914 0.067 0.000 2.548 406 V HA -0.211 3.911 4.120 0.003 0.000 0.249 406 V C 2.338 178.436 176.094 0.008 0.000 1.055 406 V CA 1.627 63.977 62.300 0.085 0.000 1.065 406 V CB -0.656 31.251 31.823 0.140 0.000 0.681 406 V HN 0.556 nan 8.190 nan 0.000 0.462 407 I N 0.200 120.772 120.570 0.003 0.000 2.226 407 I HA -0.237 3.935 4.170 0.003 0.000 0.245 407 I C 2.260 178.345 176.117 -0.052 0.000 1.100 407 I CA 1.571 62.857 61.300 -0.023 0.000 1.374 407 I CB -0.379 37.619 38.000 -0.003 0.000 1.057 407 I HN 0.321 nan 8.210 nan 0.000 0.413 408 D N -0.142 120.238 120.400 -0.033 0.000 2.117 408 D HA -0.206 4.435 4.640 0.003 0.000 0.198 408 D C 1.966 178.067 176.300 -0.332 0.000 0.982 408 D CA 1.175 55.147 54.000 -0.046 0.000 0.828 408 D CB -0.291 40.586 40.800 0.129 0.000 0.967 408 D HN 0.270 nan 8.370 nan 0.000 0.464 409 Y N 1.852 121.748 120.300 -0.672 0.000 2.133 409 Y HA -0.162 4.390 4.550 0.002 0.000 0.287 409 Y C 2.334 177.841 175.900 -0.656 0.000 1.134 409 Y CA 0.503 57.922 58.100 -1.135 0.000 1.133 409 Y CB -0.704 37.303 38.460 -0.754 0.000 0.987 409 Y HN -0.215 nan 8.280 nan 0.000 0.502 410 V N 1.165 120.902 119.914 -0.296 0.000 2.332 410 V HA -0.348 3.774 4.120 0.003 0.000 0.248 410 V C 2.236 178.206 176.094 -0.207 0.000 1.055 410 V CA 2.128 64.267 62.300 -0.268 0.000 1.038 410 V CB -0.719 30.994 31.823 -0.183 0.000 0.651 410 V HN 0.396 nan 8.190 nan 0.000 0.450 411 N N 0.056 118.657 118.700 -0.166 0.000 2.120 411 N HA -0.175 4.567 4.740 0.003 0.000 0.188 411 N C 1.962 177.407 175.510 -0.109 0.000 1.024 411 N CA 1.414 54.401 53.050 -0.106 0.000 0.852 411 N CB -0.450 38.001 38.487 -0.061 0.000 1.003 411 N HN 0.379 nan 8.380 nan 0.000 0.424 412 R N 1.198 121.602 120.500 -0.160 0.000 2.075 412 R HA 0.098 4.440 4.340 0.003 0.000 0.232 412 R C 2.072 178.283 176.300 -0.148 0.000 1.126 412 R CA 0.995 57.039 56.100 -0.093 0.000 0.963 412 R CB -0.767 29.522 30.300 -0.018 0.000 0.858 412 R HN 0.203 nan 8.270 nan 0.000 0.435 413 L N 0.354 121.418 121.223 -0.264 0.000 2.131 413 L HA -0.124 4.218 4.340 0.003 0.000 0.210 413 L C 2.190 178.965 176.870 -0.159 0.000 1.092 413 L CA 1.604 56.277 54.840 -0.278 0.000 0.759 413 L CB -0.418 41.430 42.059 -0.352 0.000 0.903 413 L HN 0.327 nan 8.230 nan 0.000 0.435 414 E N -0.298 119.821 120.200 -0.134 0.000 2.208 414 E HA -0.224 4.128 4.350 0.003 0.000 0.193 414 E C 1.979 178.546 176.600 -0.056 0.000 0.988 414 E CA 0.721 57.069 56.400 -0.087 0.000 0.828 414 E CB 0.102 29.752 29.700 -0.083 0.000 0.763 414 E HN 0.491 nan 8.360 nan 0.000 0.478 415 E N 1.112 121.283 120.200 -0.049 0.000 2.072 415 E HA -0.156 4.196 4.350 0.003 0.000 0.190 415 E C 2.074 178.669 176.600 -0.007 0.000 0.982 415 E CA 0.614 57.004 56.400 -0.016 0.000 0.803 415 E CB 0.043 29.745 29.700 0.004 0.000 0.755 415 E HN 0.183 nan 8.360 nan 0.000 0.453 416 I N 0.839 121.399 120.570 -0.017 0.000 2.226 416 I HA -0.288 3.884 4.170 0.003 0.000 0.245 416 I C 2.888 179.001 176.117 -0.006 0.000 1.100 416 I CA 1.149 62.449 61.300 -0.001 0.000 1.374 416 I CB -0.339 37.648 38.000 -0.021 0.000 1.057 416 I HN 0.149 nan 8.210 nan 0.000 0.413 417 R N 0.997 121.483 120.500 -0.023 0.000 2.080 417 R HA -0.216 4.126 4.340 0.003 0.000 0.236 417 R C 1.889 178.183 176.300 -0.010 0.000 1.137 417 R CA 2.275 58.367 56.100 -0.013 0.000 0.943 417 R CB -0.232 30.053 30.300 -0.026 0.000 0.846 417 R HN 0.276 nan 8.270 nan 0.000 0.431 418 D N 0.213 120.604 120.400 -0.014 0.000 2.117 418 D HA -0.115 4.527 4.640 0.003 0.000 0.197 418 D C 1.413 177.708 176.300 -0.008 0.000 0.987 418 D CA 1.080 55.073 54.000 -0.011 0.000 0.829 418 D CB -0.366 40.426 40.800 -0.013 0.000 0.961 418 D HN 0.259 nan 8.370 nan 0.000 0.460 419 N N -0.042 118.654 118.700 -0.006 0.000 2.463 419 N HA -0.042 4.700 4.740 0.003 0.000 0.181 419 N C 0.117 175.618 175.510 -0.016 0.000 1.078 419 N CA 0.144 53.189 53.050 -0.008 0.000 0.902 419 N CB 0.416 38.904 38.487 0.001 0.000 0.970 419 N HN -0.128 nan 8.380 nan 0.000 0.451 420 V N 1.313 121.219 119.914 -0.013 0.000 5.949 420 V HA -0.227 3.894 4.120 0.003 0.000 0.287 420 V C -0.147 175.914 176.094 -0.055 0.000 0.603 420 V CA 0.459 62.746 62.300 -0.022 0.000 0.608 420 V CB -1.720 30.092 31.823 -0.018 0.000 0.259 420 V HN 0.326 nan 8.190 nan 0.000 0.742 421 D N 1.491 121.873 120.400 -0.031 0.000 2.453 421 D HA 0.454 5.095 4.640 0.003 0.000 0.223 421 D C 1.335 177.579 176.300 -0.092 0.000 1.183 421 D CA 0.711 54.689 54.000 -0.036 0.000 0.933 421 D CB 1.119 41.962 40.800 0.072 0.000 1.038 421 D HN 0.386 nan 8.370 nan 0.000 0.513 422 G N 4.203 112.808 108.800 -0.325 0.000 2.433 422 G HA2 -0.174 3.788 3.960 0.003 0.000 0.216 422 G HA3 -0.174 3.788 3.960 0.003 0.000 0.216 422 G C -0.782 173.955 174.900 -0.273 0.000 1.186 422 G CA 0.285 45.064 45.100 -0.534 0.000 0.779 422 G HN 0.432 nan 8.290 nan 0.000 0.543 423 P HA -0.033 nan 4.420 nan 0.000 0.215 423 P C 2.210 179.565 177.300 0.091 0.000 1.153 423 P CA 1.989 65.132 63.100 0.072 0.000 0.853 423 P CB -0.138 31.627 31.700 0.108 0.000 0.788 424 A N 0.035 122.889 122.820 0.057 0.000 1.902 424 A HA -0.173 4.149 4.320 0.003 0.000 0.217 424 A C 2.157 179.880 177.584 0.231 0.000 1.181 424 A CA 1.294 53.365 52.037 0.057 0.000 0.623 424 A CB -1.728 17.313 19.000 0.069 0.000 0.818 424 A HN 0.141 nan 8.150 nan 0.000 0.443 425 L N 0.216 121.557 121.223 0.197 0.000 2.046 425 L HA -0.121 4.221 4.340 0.003 0.000 0.208 425 L C 2.372 179.441 176.870 0.331 0.000 1.077 425 L CA 2.052 57.047 54.840 0.258 0.000 0.747 425 L CB -0.797 41.371 42.059 0.183 0.000 0.896 425 L HN 0.257 nan 8.230 nan 0.000 0.432 426 V N 0.602 120.691 119.914 0.292 0.000 2.407 426 V HA -0.246 3.876 4.120 0.003 0.000 0.248 426 V C 2.985 179.283 176.094 0.340 0.000 1.055 426 V CA 1.450 63.929 62.300 0.299 0.000 1.049 426 V CB -0.929 31.049 31.823 0.259 0.000 0.662 426 V HN 0.593 nan 8.190 nan 0.000 0.455 427 A N -1.162 121.811 122.820 0.254 0.000 1.877 427 A HA -0.255 4.066 4.320 0.003 0.000 0.216 427 A C 2.142 179.861 177.584 0.226 0.000 1.186 427 A CA 1.801 53.956 52.037 0.197 0.000 0.620 427 A CB -0.757 18.266 19.000 0.038 0.000 0.822 427 A HN 0.654 nan 8.150 nan 0.000 0.443 428 H N -2.036 117.185 119.070 0.251 0.000 2.428 428 H HA -0.102 4.456 4.556 0.003 0.000 0.296 428 H C 2.052 177.522 175.328 0.237 0.000 1.062 428 H CA 1.513 57.685 56.048 0.206 0.000 1.350 428 H CB -0.235 29.632 29.762 0.176 0.000 1.403 428 H HN 0.689 nan 8.280 nan 0.000 0.533 429 H N 0.194 119.496 119.070 0.388 0.000 2.353 429 H HA -0.176 4.381 4.556 0.002 0.000 0.300 429 H C 2.178 177.800 175.328 0.491 0.000 1.090 429 H CA 1.683 58.028 56.048 0.496 0.000 1.327 429 H CB -0.175 29.910 29.762 0.538 0.000 1.383 429 H HN 0.345 nan 8.280 nan 0.000 0.508 430 Y N 1.166 121.776 120.300 0.517 0.000 2.145 430 Y HA -0.183 4.367 4.550 0.001 0.000 0.286 430 Y C 2.488 178.512 175.900 0.207 0.000 1.145 430 Y CA 1.619 59.976 58.100 0.429 0.000 1.148 430 Y CB -0.641 38.048 38.460 0.381 0.000 0.981 430 Y HN -0.044 nan 8.280 nan 0.000 0.507 431 V N 0.902 120.835 119.914 0.031 0.000 2.407 431 V HA -0.247 3.875 4.120 0.003 0.000 0.248 431 V C 2.477 178.406 176.094 -0.276 0.000 1.055 431 V CA 2.081 64.248 62.300 -0.222 0.000 1.049 431 V CB -0.532 31.182 31.823 -0.180 0.000 0.662 431 V HN 0.312 nan 8.190 nan 0.000 0.455 432 R N -1.186 119.194 120.500 -0.200 0.000 2.055 432 R HA 0.054 4.396 4.340 0.003 0.000 0.221 432 R C 2.194 178.383 176.300 -0.185 0.000 1.154 432 R CA 1.304 57.275 56.100 -0.215 0.000 0.975 432 R CB -0.964 29.061 30.300 -0.458 0.000 0.869 432 R HN 0.533 nan 8.270 nan 0.000 0.437 433 Y N 0.530 120.796 120.300 -0.057 0.000 2.263 433 Y HA -0.074 4.478 4.550 0.002 0.000 0.292 433 Y C 2.120 177.859 175.900 -0.268 0.000 1.130 433 Y CA 0.561 58.582 58.100 -0.132 0.000 1.179 433 Y CB -0.464 37.818 38.460 -0.296 0.000 0.998 433 Y HN -0.047 nan 8.280 nan 0.000 0.532 434 L N -0.216 120.865 121.223 -0.237 0.000 2.217 434 L HA 0.061 4.402 4.340 0.003 0.000 0.211 434 L C 2.309 179.072 176.870 -0.178 0.000 1.107 434 L CA 1.687 56.327 54.840 -0.333 0.000 0.783 434 L CB -1.002 40.827 42.059 -0.383 0.000 0.919 434 L HN 0.185 nan 8.230 nan 0.000 0.442 435 G N -1.117 107.611 108.800 -0.120 0.000 2.404 435 G HA2 -0.244 3.718 3.960 0.003 0.000 0.215 435 G HA3 -0.244 3.718 3.960 0.003 0.000 0.215 435 G C 1.250 176.219 174.900 0.116 0.000 1.174 435 G CA 0.761 45.881 45.100 0.034 0.000 0.780 435 G HN 0.371 nan 8.290 nan 0.000 0.537 436 D N 0.542 121.029 120.400 0.145 0.000 2.178 436 D HA -0.052 4.590 4.640 0.003 0.000 0.201 436 D C 2.403 178.819 176.300 0.194 0.000 0.980 436 D CA 0.508 54.652 54.000 0.240 0.000 0.842 436 D CB -0.139 40.819 40.800 0.264 0.000 0.948 436 D HN 0.297 nan 8.370 nan 0.000 0.472 437 L N -0.231 120.972 121.223 -0.034 0.000 2.554 437 L HA 0.014 4.356 4.340 0.003 0.000 0.226 437 L C 1.700 178.547 176.870 -0.039 0.000 1.137 437 L CA 0.251 54.983 54.840 -0.181 0.000 0.863 437 L CB 0.188 42.028 42.059 -0.366 0.000 0.985 437 L HN -0.111 nan 8.230 nan 0.000 0.451 438 S N -1.092 114.624 115.700 0.026 0.000 3.252 438 S HA 0.212 4.684 4.470 0.003 0.000 0.175 438 S C 1.685 176.337 174.600 0.086 0.000 0.799 438 S CA 0.265 58.490 58.200 0.043 0.000 0.985 438 S CB -0.461 62.759 63.200 0.032 0.000 1.036 438 S HN 0.265 nan 8.310 nan 0.000 0.821 439 G N 1.102 109.975 108.800 0.122 0.000 2.450 439 G HA2 -0.065 3.897 3.960 0.003 0.000 0.220 439 G HA3 -0.065 3.897 3.960 0.003 0.000 0.220 439 G C 1.353 176.346 174.900 0.155 0.000 1.130 439 G CA 1.161 46.347 45.100 0.144 0.000 0.760 439 G HN 0.593 nan 8.290 nan 0.000 0.557 440 G N 0.099 109.044 108.800 0.241 0.000 2.450 440 G HA2 -0.201 3.761 3.960 0.003 0.000 0.220 440 G HA3 -0.201 3.761 3.960 0.003 0.000 0.220 440 G C 1.804 176.796 174.900 0.152 0.000 1.130 440 G CA 1.054 46.369 45.100 0.358 0.000 0.760 440 G HN 0.389 nan 8.290 nan 0.000 0.557 441 Q N -0.060 119.823 119.800 0.137 0.000 2.170 441 Q HA -0.025 4.316 4.340 0.003 0.000 0.203 441 Q C 2.735 178.711 176.000 -0.040 0.000 0.976 441 Q CA 0.991 56.830 55.803 0.060 0.000 0.858 441 Q CB -0.907 27.873 28.738 0.070 0.000 0.907 441 Q HN 0.437 nan 8.270 nan 0.000 0.433 442 V N 0.511 120.408 119.914 -0.029 0.000 2.591 442 V HA -0.119 4.003 4.120 0.003 0.000 0.249 442 V C 2.039 178.053 176.094 -0.133 0.000 1.053 442 V CA 0.641 62.902 62.300 -0.065 0.000 1.068 442 V CB -0.231 31.576 31.823 -0.028 0.000 0.689 442 V HN 0.229 nan 8.190 nan 0.000 0.462 443 I N 0.678 121.155 120.570 -0.156 0.000 2.208 443 I HA -0.240 3.932 4.170 0.003 0.000 0.245 443 I C 2.720 178.570 176.117 -0.445 0.000 1.097 443 I CA 1.589 62.747 61.300 -0.237 0.000 1.363 443 I CB -0.633 37.279 38.000 -0.148 0.000 1.051 443 I HN 0.402 nan 8.210 nan 0.000 0.413 444 A N 0.871 123.283 122.820 -0.680 0.000 1.908 444 A HA -0.225 4.097 4.320 0.003 0.000 0.218 444 A C 2.387 179.789 177.584 -0.303 0.000 1.181 444 A CA 1.535 53.214 52.037 -0.596 0.000 0.627 444 A CB -0.588 18.177 19.000 -0.392 0.000 0.818 444 A HN 0.334 nan 8.150 nan 0.000 0.445 445 R N -1.113 119.249 120.500 -0.230 0.000 2.096 445 R HA -0.090 4.252 4.340 0.003 0.000 0.235 445 R C 2.181 178.344 176.300 -0.227 0.000 1.127 445 R CA 1.687 57.678 56.100 -0.181 0.000 0.968 445 R CB -0.427 29.792 30.300 -0.135 0.000 0.861 445 R HN 0.586 nan 8.270 nan 0.000 0.440 446 M N -0.322 119.139 119.600 -0.231 0.000 2.175 446 M HA -0.097 4.385 4.480 0.003 0.000 0.264 446 M C 2.127 178.261 176.300 -0.278 0.000 1.063 446 M CA 1.325 56.483 55.300 -0.238 0.000 1.119 446 M CB -0.084 32.445 32.600 -0.118 0.000 1.377 446 M HN 0.044 nan 8.290 nan 0.000 0.415 447 M N -0.165 119.258 119.600 -0.295 0.000 2.229 447 M HA -0.136 4.346 4.480 0.003 0.000 0.264 447 M C 2.010 178.162 176.300 -0.247 0.000 1.063 447 M CA 1.576 56.685 55.300 -0.318 0.000 1.114 447 M CB -1.221 30.976 32.600 -0.671 0.000 1.387 447 M HN 0.359 nan 8.290 nan 0.000 0.420 448 Q N -0.277 119.384 119.800 -0.231 0.000 2.050 448 Q HA -0.193 4.149 4.340 0.003 0.000 0.202 448 Q C 2.276 178.159 176.000 -0.194 0.000 0.980 448 Q CA 1.591 57.294 55.803 -0.167 0.000 0.840 448 Q CB -0.184 28.466 28.738 -0.147 0.000 0.898 448 Q HN 0.487 nan 8.270 nan 0.000 0.424 449 R N -0.361 119.968 120.500 -0.287 0.000 2.057 449 R HA -0.136 4.206 4.340 0.003 0.000 0.229 449 R C 2.135 178.194 176.300 -0.401 0.000 1.136 449 R CA 1.291 57.180 56.100 -0.352 0.000 0.952 449 R CB -0.090 29.929 30.300 -0.468 0.000 0.848 449 R HN 0.343 nan 8.270 nan 0.000 0.430 450 H N -1.184 117.627 119.070 -0.432 0.000 2.389 450 H HA -0.101 4.457 4.556 0.003 0.000 0.299 450 H C 0.970 175.960 175.328 -0.563 0.000 1.081 450 H CA 1.508 57.160 56.048 -0.661 0.000 1.345 450 H CB 0.072 29.085 29.762 -1.248 0.000 1.393 450 H HN 0.423 nan 8.280 nan 0.000 0.520 451 Y N -1.294 119.008 120.300 0.004 0.000 2.500 451 Y HA 0.270 4.822 4.550 0.003 0.000 0.246 451 Y C 1.690 177.570 175.900 -0.034 0.000 1.146 451 Y CA 0.024 58.114 58.100 -0.018 0.000 1.230 451 Y CB 1.152 39.587 38.460 -0.041 0.000 1.214 451 Y HN 0.204 nan 8.280 nan 0.000 0.526 452 G N 1.218 110.041 108.800 0.039 0.000 2.168 452 G HA2 -0.300 3.662 3.960 0.003 0.000 0.257 452 G HA3 -0.300 3.662 3.960 0.003 0.000 0.257 452 G C 0.075 174.984 174.900 0.015 0.000 0.997 452 G CA 0.241 45.346 45.100 0.010 0.000 0.708 452 G HN 0.126 nan 8.290 nan 0.000 0.520 453 V N 1.406 121.329 119.914 0.016 0.000 2.673 453 V HA 0.154 4.276 4.120 0.003 0.000 0.303 453 V C 0.773 176.867 176.094 -0.001 0.000 1.046 453 V CA -0.073 62.239 62.300 0.018 0.000 1.126 453 V CB 0.786 32.594 31.823 -0.025 0.000 0.934 453 V HN 0.341 nan 8.190 nan 0.000 0.487 454 D N 6.712 127.123 120.400 0.018 0.000 2.341 454 D HA 0.181 4.823 4.640 0.003 0.000 0.245 454 D C -1.526 174.780 176.300 0.010 0.000 1.106 454 D CA -1.500 52.503 54.000 0.006 0.000 0.905 454 D CB 1.323 42.128 40.800 0.008 0.000 1.202 454 D HN 0.280 nan 8.370 nan 0.000 0.426 455 P HA -0.114 nan 4.420 nan 0.000 0.221 455 P C 0.658 177.960 177.300 0.003 0.000 1.145 455 P CA 1.053 64.151 63.100 -0.003 0.000 0.795 455 P CB 0.341 32.022 31.700 -0.033 0.000 0.775 456 E N -0.355 119.843 120.200 -0.003 0.000 2.338 456 E HA -0.048 4.303 4.350 0.003 0.000 0.197 456 E C 1.696 178.307 176.600 0.019 0.000 1.007 456 E CA 1.092 57.489 56.400 -0.004 0.000 0.849 456 E CB -0.855 28.840 29.700 -0.008 0.000 0.774 456 E HN 0.217 nan 8.360 nan 0.000 0.506 457 A N -0.083 122.766 122.820 0.048 0.000 2.423 457 A HA 0.275 4.597 4.320 0.003 0.000 0.246 457 A C 0.905 178.588 177.584 0.165 0.000 1.278 457 A CA -0.128 51.956 52.037 0.078 0.000 0.903 457 A CB 0.134 19.186 19.000 0.087 0.000 0.997 457 A HN 0.179 nan 8.150 nan 0.000 0.510 458 L N -0.998 120.327 121.223 0.169 0.000 3.202 458 L HA 0.231 4.573 4.340 0.003 0.000 0.278 458 L C 1.953 178.967 176.870 0.239 0.000 1.268 458 L CA 0.134 55.160 54.840 0.309 0.000 1.034 458 L CB 0.550 42.770 42.059 0.267 0.000 1.407 458 L HN 0.395 nan 8.230 nan 0.000 0.581 459 G N 0.456 109.322 108.800 0.110 0.000 2.475 459 G HA2 -0.349 3.613 3.960 0.003 0.000 0.220 459 G HA3 -0.349 3.613 3.960 0.003 0.000 0.220 459 G C 1.344 176.210 174.900 -0.055 0.000 1.125 459 G CA 0.613 45.736 45.100 0.037 0.000 0.755 459 G HN 0.411 nan 8.290 nan 0.000 0.565 460 F N 0.938 120.742 119.950 -0.243 0.000 2.120 460 F HA -0.138 4.391 4.527 0.004 0.000 0.300 460 F C 2.120 177.555 175.800 -0.608 0.000 1.095 460 F CA 1.210 58.904 58.000 -0.511 0.000 1.249 460 F CB -0.212 38.390 39.000 -0.663 0.000 0.995 460 F HN 0.258 nan 8.300 nan 0.000 0.480 461 Y N -1.947 118.258 120.300 -0.159 0.000 2.546 461 Y HA 0.023 4.575 4.550 0.002 0.000 0.287 461 Y C 0.460 176.257 175.900 -0.173 0.000 1.158 461 Y CA 0.489 58.478 58.100 -0.186 0.000 1.307 461 Y CB -0.620 37.890 38.460 0.082 0.000 1.036 461 Y HN 0.069 nan 8.280 nan 0.000 0.532 462 H N -0.447 118.488 119.070 -0.226 0.000 2.476 462 H HA 0.338 4.896 4.556 0.004 0.000 0.328 462 H C -1.482 173.610 175.328 -0.392 0.000 1.073 462 H CA -1.189 54.760 56.048 -0.165 0.000 1.229 462 H CB 0.272 29.992 29.762 -0.070 0.000 1.432 462 H HN -0.099 nan 8.280 nan 0.000 0.477 463 F N 3.929 123.510 119.950 -0.616 0.000 2.334 463 F HA 0.175 4.705 4.527 0.006 0.000 0.367 463 F C 0.381 175.895 175.800 -0.477 0.000 1.115 463 F CA -0.769 56.964 58.000 -0.445 0.000 1.116 463 F CB 0.767 39.529 39.000 -0.395 0.000 1.230 463 F HN 0.480 nan 8.300 nan 0.000 0.484 464 E N 2.106 122.217 120.200 -0.148 0.000 2.480 464 E HA 0.098 4.450 4.350 0.003 0.000 0.258 464 E C 1.165 177.757 176.600 -0.015 0.000 0.984 464 E CA 0.924 57.313 56.400 -0.018 0.000 0.930 464 E CB 0.666 30.396 29.700 0.049 0.000 0.936 464 E HN 0.935 nan 8.360 nan 0.000 0.466 465 G N 3.698 112.497 108.800 -0.002 0.000 2.148 465 G HA2 -0.278 3.683 3.960 0.003 0.000 0.254 465 G HA3 -0.278 3.683 3.960 0.003 0.000 0.254 465 G C 0.367 175.247 174.900 -0.033 0.000 0.981 465 G CA 0.225 45.326 45.100 0.001 0.000 0.670 465 G HN 0.506 nan 8.290 nan 0.000 0.528 466 I N 0.732 121.250 120.570 -0.086 0.000 2.503 466 I HA 0.519 4.691 4.170 0.003 0.000 0.277 466 I C 1.378 177.448 176.117 -0.080 0.000 1.078 466 I CA -0.140 61.083 61.300 -0.129 0.000 1.184 466 I CB 0.931 38.714 38.000 -0.363 0.000 1.353 466 I HN 0.100 nan 8.210 nan 0.000 0.490 467 A N 5.414 128.223 122.820 -0.019 0.000 1.874 467 A HA 0.073 4.395 4.320 0.003 0.000 0.214 467 A C 1.207 178.797 177.584 0.010 0.000 1.189 467 A CA 0.868 52.907 52.037 0.004 0.000 0.615 467 A CB 0.044 19.059 19.000 0.025 0.000 0.830 467 A HN 0.554 nan 8.150 nan 0.000 0.443 468 K N 1.046 121.461 120.400 0.025 0.000 2.231 468 K HA 0.420 4.742 4.320 0.003 0.000 0.255 468 K C 0.064 176.692 176.600 0.047 0.000 1.108 468 K CA -0.237 56.072 56.287 0.037 0.000 0.997 468 K CB 0.609 33.138 32.500 0.048 0.000 1.549 468 K HN 0.330 nan 8.250 nan 0.000 0.419 469 L N 1.523 122.757 121.223 0.018 0.000 2.191 469 L HA -0.209 4.133 4.340 0.003 0.000 0.212 469 L C 2.090 178.989 176.870 0.048 0.000 1.103 469 L CA 1.106 55.951 54.840 0.008 0.000 0.769 469 L CB -0.222 41.822 42.059 -0.025 0.000 0.908 469 L HN 0.411 nan 8.230 nan 0.000 0.438 470 K N -0.178 120.248 120.400 0.044 0.000 2.057 470 K HA -0.078 4.243 4.320 0.003 0.000 0.206 470 K C 2.122 178.758 176.600 0.059 0.000 1.050 470 K CA 1.053 57.367 56.287 0.046 0.000 0.935 470 K CB -0.461 32.059 32.500 0.033 0.000 0.715 470 K HN 0.169 nan 8.250 nan 0.000 0.439 471 V N 0.403 120.356 119.914 0.065 0.000 2.307 471 V HA -0.235 3.887 4.120 0.003 0.000 0.245 471 V C 2.196 178.335 176.094 0.075 0.000 1.045 471 V CA 1.511 63.846 62.300 0.058 0.000 1.024 471 V CB -0.561 31.295 31.823 0.055 0.000 0.651 471 V HN 0.197 nan 8.190 nan 0.000 0.449 472 Y N 0.968 121.264 120.300 -0.008 0.000 2.200 472 Y HA -0.197 4.355 4.550 0.003 0.000 0.290 472 Y C 2.527 178.442 175.900 0.025 0.000 1.137 472 Y CA 1.771 59.868 58.100 -0.005 0.000 1.163 472 Y CB -0.051 38.372 38.460 -0.061 0.000 0.988 472 Y HN 0.146 nan 8.280 nan 0.000 0.518 473 K N -0.360 120.148 120.400 0.180 0.000 2.097 473 K HA -0.213 4.109 4.320 0.003 0.000 0.206 473 K C 1.711 178.374 176.600 0.105 0.000 1.049 473 K CA 1.720 58.082 56.287 0.124 0.000 0.933 473 K CB -0.279 32.266 32.500 0.075 0.000 0.717 473 K HN 0.305 nan 8.250 nan 0.000 0.442 474 D N 0.927 121.364 120.400 0.061 0.000 2.144 474 D HA -0.134 4.508 4.640 0.003 0.000 0.200 474 D C 1.532 177.839 176.300 0.012 0.000 0.978 474 D CA 1.195 55.220 54.000 0.043 0.000 0.833 474 D CB 0.241 41.056 40.800 0.025 0.000 0.961 474 D HN 0.198 nan 8.370 nan 0.000 0.470 475 E N -1.127 119.047 120.200 -0.044 0.000 2.106 475 E HA -0.190 4.162 4.350 0.003 0.000 0.192 475 E C 1.696 178.232 176.600 -0.107 0.000 0.984 475 E CA 0.611 56.946 56.400 -0.108 0.000 0.806 475 E CB -0.205 29.380 29.700 -0.191 0.000 0.750 475 E HN 0.449 nan 8.360 nan 0.000 0.458 476 Y N 1.614 121.778 120.300 -0.226 0.000 2.200 476 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 476 Y C 2.173 178.063 175.900 -0.016 0.000 1.137 476 Y CA 1.521 59.546 58.100 -0.126 0.000 1.163 476 Y CB 0.133 38.564 38.460 -0.048 0.000 0.988 476 Y HN -0.166 nan 8.280 nan 0.000 0.518 477 R N -0.045 120.576 120.500 0.203 0.000 2.081 477 R HA -0.145 4.197 4.340 0.003 0.000 0.235 477 R C 2.051 178.355 176.300 0.007 0.000 1.131 477 R CA 1.465 57.645 56.100 0.133 0.000 0.960 477 R CB -0.216 30.165 30.300 0.135 0.000 0.856 477 R HN 0.375 nan 8.270 nan 0.000 0.436 478 E N 0.912 121.100 120.200 -0.020 0.000 2.110 478 E HA -0.163 4.188 4.350 0.003 0.000 0.193 478 E C 1.788 178.329 176.600 -0.098 0.000 0.988 478 E CA 1.141 57.509 56.400 -0.053 0.000 0.804 478 E CB -0.005 29.666 29.700 -0.048 0.000 0.745 478 E HN 0.328 nan 8.360 nan 0.000 0.458 479 K N 0.501 120.810 120.400 -0.151 0.000 2.097 479 K HA -0.067 4.255 4.320 0.003 0.000 0.206 479 K C 2.359 178.832 176.600 -0.212 0.000 1.049 479 K CA 0.783 56.947 56.287 -0.204 0.000 0.933 479 K CB -0.139 32.194 32.500 -0.278 0.000 0.717 479 K HN 0.067 nan 8.250 nan 0.000 0.442 480 L N 1.103 122.195 121.223 -0.218 0.000 2.017 480 L HA -0.202 4.140 4.340 0.003 0.000 0.208 480 L C 1.869 178.676 176.870 -0.105 0.000 1.073 480 L CA 1.010 55.751 54.840 -0.166 0.000 0.745 480 L CB -0.476 41.516 42.059 -0.112 0.000 0.894 480 L HN 0.214 nan 8.230 nan 0.000 0.432 481 N N 0.143 118.795 118.700 -0.080 0.000 2.289 481 N HA -0.144 4.598 4.740 0.003 0.000 0.184 481 N C 1.215 176.686 175.510 -0.065 0.000 1.016 481 N CA 0.979 53.994 53.050 -0.057 0.000 0.872 481 N CB -0.338 38.125 38.487 -0.040 0.000 0.973 481 N HN 0.341 nan 8.380 nan 0.000 0.433 482 N N 0.234 118.882 118.700 -0.086 0.000 2.280 482 N HA 0.037 4.779 4.740 0.003 0.000 0.192 482 N C -0.120 175.328 175.510 -0.103 0.000 1.109 482 N CA -0.208 52.791 53.050 -0.084 0.000 0.855 482 N CB 0.298 38.735 38.487 -0.083 0.000 0.974 482 N HN 0.155 nan 8.380 nan 0.000 0.482 483 L N 1.858 123.008 121.223 -0.121 0.000 2.410 483 L HA 0.119 4.461 4.340 0.003 0.000 0.273 483 L C 0.585 177.402 176.870 -0.090 0.000 1.144 483 L CA -0.138 54.611 54.840 -0.152 0.000 0.863 483 L CB 0.305 42.262 42.059 -0.170 0.000 1.140 483 L HN 0.046 nan 8.230 nan 0.000 0.463 484 E N 5.284 125.431 120.200 -0.089 0.000 2.223 484 E HA 0.393 4.745 4.350 0.003 0.000 0.282 484 E C -1.437 175.181 176.600 0.029 0.000 1.046 484 E CA -0.211 56.173 56.400 -0.027 0.000 0.857 484 E CB 0.454 30.139 29.700 -0.024 0.000 1.055 484 E HN 0.611 nan 8.360 nan 0.000 0.409 485 L N 3.476 124.726 121.223 0.045 0.000 2.408 485 L HA 0.310 4.652 4.340 0.003 0.000 0.268 485 L C 0.124 177.031 176.870 0.061 0.000 0.986 485 L CA -0.913 53.981 54.840 0.090 0.000 0.820 485 L CB 2.077 44.191 42.059 0.092 0.000 1.303 485 L HN 0.566 nan 8.230 nan 0.000 0.411 486 S N -0.319 115.421 115.700 0.066 0.000 2.608 486 S HA 0.122 4.594 4.470 0.003 0.000 0.261 486 S C 0.530 175.153 174.600 0.039 0.000 1.314 486 S CA -0.495 57.730 58.200 0.042 0.000 0.992 486 S CB 0.993 64.215 63.200 0.036 0.000 0.935 486 S HN 0.630 nan 8.310 nan 0.000 0.564 487 D N 0.956 121.371 120.400 0.026 0.000 2.149 487 D HA -0.072 4.570 4.640 0.003 0.000 0.198 487 D C 1.788 178.106 176.300 0.030 0.000 0.990 487 D CA 1.562 55.576 54.000 0.024 0.000 0.839 487 D CB -0.321 40.488 40.800 0.015 0.000 0.948 487 D HN 0.716 nan 8.370 nan 0.000 0.460 488 E N 0.569 120.785 120.200 0.027 0.000 2.072 488 E HA -0.092 4.260 4.350 0.003 0.000 0.190 488 E C 2.187 178.822 176.600 0.058 0.000 0.982 488 E CA 0.625 57.041 56.400 0.027 0.000 0.803 488 E CB -0.109 29.590 29.700 -0.001 0.000 0.755 488 E HN 0.324 nan 8.360 nan 0.000 0.453 489 Q N 0.144 119.980 119.800 0.060 0.000 2.096 489 Q HA -0.202 4.140 4.340 0.003 0.000 0.204 489 Q C 2.314 178.387 176.000 0.122 0.000 0.982 489 Q CA 1.456 57.320 55.803 0.101 0.000 0.850 489 Q CB -0.178 28.622 28.738 0.104 0.000 0.901 489 Q HN 0.133 nan 8.270 nan 0.000 0.422 490 R N 0.719 121.270 120.500 0.085 0.000 2.081 490 R HA -0.205 4.137 4.340 0.003 0.000 0.235 490 R C 2.062 178.397 176.300 0.058 0.000 1.131 490 R CA 1.692 57.831 56.100 0.064 0.000 0.960 490 R CB -0.011 30.312 30.300 0.039 0.000 0.856 490 R HN 0.166 nan 8.270 nan 0.000 0.436 491 E N -0.513 119.726 120.200 0.065 0.000 2.110 491 E HA -0.239 4.113 4.350 0.003 0.000 0.193 491 E C 1.800 178.456 176.600 0.093 0.000 0.988 491 E CA 1.714 58.150 56.400 0.060 0.000 0.804 491 E CB -0.224 29.508 29.700 0.052 0.000 0.745 491 E HN 0.456 nan 8.360 nan 0.000 0.458 492 H N 0.036 119.115 119.070 0.014 0.000 2.353 492 H HA -0.036 4.522 4.556 0.003 0.000 0.300 492 H C 2.038 177.384 175.328 0.031 0.000 1.090 492 H CA 1.824 57.883 56.048 0.018 0.000 1.327 492 H CB -0.385 29.384 29.762 0.013 0.000 1.383 492 H HN 0.292 nan 8.280 nan 0.000 0.508 493 L N -0.384 120.841 121.223 0.004 0.000 2.012 493 L HA -0.170 4.172 4.340 0.003 0.000 0.210 493 L C 2.143 178.985 176.870 -0.048 0.000 1.073 493 L CA 1.416 56.232 54.840 -0.040 0.000 0.748 493 L CB -0.256 41.828 42.059 0.041 0.000 0.891 493 L HN 0.335 nan 8.230 nan 0.000 0.431 494 L N -0.518 120.691 121.223 -0.024 0.000 2.093 494 L HA -0.222 4.120 4.340 0.003 0.000 0.208 494 L C 2.646 179.496 176.870 -0.034 0.000 1.085 494 L CA 1.277 56.099 54.840 -0.030 0.000 0.755 494 L CB -0.471 41.575 42.059 -0.022 0.000 0.904 494 L HN 0.214 nan 8.230 nan 0.000 0.435 495 K N -0.115 120.264 120.400 -0.035 0.000 2.057 495 K HA -0.243 4.078 4.320 0.003 0.000 0.207 495 K C 2.048 178.605 176.600 -0.073 0.000 1.049 495 K CA 1.508 57.771 56.287 -0.041 0.000 0.931 495 K CB -0.077 32.418 32.500 -0.008 0.000 0.714 495 K HN 0.106 nan 8.250 nan 0.000 0.440 496 E N 0.968 121.094 120.200 -0.123 0.000 2.110 496 E HA -0.154 4.198 4.350 0.003 0.000 0.193 496 E C 1.749 178.269 176.600 -0.134 0.000 0.988 496 E CA 1.371 57.693 56.400 -0.131 0.000 0.804 496 E CB -0.117 29.480 29.700 -0.171 0.000 0.745 496 E HN 0.305 nan 8.360 nan 0.000 0.458 497 A N -0.466 122.315 122.820 -0.064 0.000 1.902 497 A HA -0.200 4.122 4.320 0.003 0.000 0.217 497 A C 2.455 180.098 177.584 0.098 0.000 1.181 497 A CA 2.102 54.161 52.037 0.038 0.000 0.623 497 A CB -1.122 17.947 19.000 0.115 0.000 0.818 497 A HN 0.348 nan 8.150 nan 0.000 0.443 498 T N 0.332 114.904 114.554 0.031 0.000 2.720 498 T HA -0.147 4.205 4.350 0.003 0.000 0.268 498 T C 1.471 176.138 174.700 -0.054 0.000 1.037 498 T CA 1.692 63.799 62.100 0.010 0.000 1.144 498 T CB -0.447 68.398 68.868 -0.038 0.000 0.864 498 T HN 0.497 nan 8.240 nan 0.000 0.444 499 D N 1.057 121.370 120.400 -0.145 0.000 2.178 499 D HA 0.025 4.666 4.640 0.003 0.000 0.202 499 D C 2.287 178.331 176.300 -0.426 0.000 0.974 499 D CA 1.031 54.836 54.000 -0.324 0.000 0.841 499 D CB -0.367 40.266 40.800 -0.278 0.000 0.953 499 D HN 0.425 nan 8.370 nan 0.000 0.478 500 A N 0.134 122.815 122.820 -0.231 0.000 1.898 500 A HA -0.118 4.203 4.320 0.003 0.000 0.216 500 A C 2.043 179.467 177.584 -0.266 0.000 1.181 500 A CA 0.759 52.659 52.037 -0.229 0.000 0.620 500 A CB -0.914 17.817 19.000 -0.449 0.000 0.819 500 A HN 0.128 nan 8.150 nan 0.000 0.442 501 F N -0.077 119.751 119.950 -0.204 0.000 2.171 501 F HA -0.157 4.372 4.527 0.002 0.000 0.300 501 F C 2.427 178.109 175.800 -0.197 0.000 1.090 501 F CA 1.556 59.464 58.000 -0.155 0.000 1.293 501 F CB -0.207 38.758 39.000 -0.057 0.000 1.013 501 F HN 0.036 nan 8.300 nan 0.000 0.486 502 V N -0.366 119.496 119.914 -0.087 0.000 2.287 502 V HA -0.349 3.773 4.120 0.003 0.000 0.248 502 V C 2.160 178.085 176.094 -0.282 0.000 1.053 502 V CA 1.941 64.116 62.300 -0.208 0.000 1.027 502 V CB -0.891 30.737 31.823 -0.326 0.000 0.646 502 V HN 0.256 nan 8.190 nan 0.000 0.447 503 F N 0.358 120.094 119.950 -0.356 0.000 2.126 503 F HA -0.199 4.330 4.527 0.002 0.000 0.299 503 F C 2.579 177.998 175.800 -0.633 0.000 1.096 503 F CA 1.695 59.364 58.000 -0.552 0.000 1.255 503 F CB -0.406 37.987 39.000 -1.011 0.000 0.997 503 F HN 0.204 nan 8.300 nan 0.000 0.479 504 N N -0.709 117.680 118.700 -0.519 0.000 2.142 504 N HA -0.223 4.519 4.740 0.003 0.000 0.186 504 N C 1.764 176.851 175.510 -0.705 0.000 1.023 504 N CA 1.289 53.965 53.050 -0.623 0.000 0.852 504 N CB -0.616 37.519 38.487 -0.587 0.000 0.998 504 N HN 0.481 nan 8.380 nan 0.000 0.424 505 H N 0.458 119.228 119.070 -0.501 0.000 2.353 505 H HA -0.108 4.450 4.556 0.003 0.000 0.300 505 H C 2.022 177.196 175.328 -0.257 0.000 1.090 505 H CA 1.197 57.033 56.048 -0.354 0.000 1.327 505 H CB 0.342 30.060 29.762 -0.075 0.000 1.383 505 H HN 0.052 nan 8.280 nan 0.000 0.508 506 Q N 0.387 120.132 119.800 -0.091 0.000 2.226 506 Q HA -0.090 4.251 4.340 0.003 0.000 0.204 506 Q C 2.232 178.201 176.000 -0.053 0.000 0.975 506 Q CA 1.190 56.952 55.803 -0.068 0.000 0.866 506 Q CB -0.118 28.581 28.738 -0.064 0.000 0.915 506 Q HN 0.371 nan 8.270 nan 0.000 0.440 507 V N 0.092 119.922 119.914 -0.140 0.000 2.287 507 V HA -0.252 3.870 4.120 0.003 0.000 0.248 507 V C 1.792 177.903 176.094 0.029 0.000 1.053 507 V CA 1.820 64.083 62.300 -0.062 0.000 1.027 507 V CB -0.721 31.063 31.823 -0.064 0.000 0.646 507 V HN 0.318 nan 8.190 nan 0.000 0.447 508 F N 0.957 120.935 119.950 0.047 0.000 2.134 508 F HA -0.096 4.432 4.527 0.002 0.000 0.299 508 F C 2.501 178.276 175.800 -0.041 0.000 1.097 508 F CA 0.889 58.899 58.000 0.017 0.000 1.264 508 F CB -1.708 37.441 39.000 0.248 0.000 1.001 508 F HN 0.131 nan 8.300 nan 0.000 0.479 509 A N 0.075 123.050 122.820 0.260 0.000 1.908 509 A HA -0.200 4.122 4.320 0.003 0.000 0.218 509 A C 2.010 179.617 177.584 0.038 0.000 1.181 509 A CA 2.108 54.238 52.037 0.154 0.000 0.627 509 A CB -0.903 18.158 19.000 0.102 0.000 0.818 509 A HN 0.271 nan 8.150 nan 0.000 0.445 510 D N -0.152 120.244 120.400 -0.006 0.000 2.117 510 D HA -0.078 4.564 4.640 0.003 0.000 0.198 510 D C 1.921 178.153 176.300 -0.114 0.000 0.982 510 D CA 0.877 54.853 54.000 -0.039 0.000 0.828 510 D CB -0.327 40.458 40.800 -0.025 0.000 0.967 510 D HN 0.423 nan 8.370 nan 0.000 0.464 511 L N 0.358 121.420 121.223 -0.268 0.000 2.042 511 L HA -0.109 4.232 4.340 0.003 0.000 0.210 511 L C 2.468 179.110 176.870 -0.380 0.000 1.076 511 L CA 1.482 56.010 54.840 -0.519 0.000 0.749 511 L CB -0.597 40.697 42.059 -1.274 0.000 0.893 511 L HN 0.112 nan 8.230 nan 0.000 0.432 512 G N -0.437 108.224 108.800 -0.232 0.000 2.448 512 G HA2 -0.207 3.754 3.960 0.003 0.000 0.219 512 G HA3 -0.207 3.754 3.960 0.003 0.000 0.219 512 G C 1.515 176.461 174.900 0.076 0.000 1.127 512 G CA 0.330 45.500 45.100 0.117 0.000 0.766 512 G HN 0.333 nan 8.290 nan 0.000 0.552 513 K N -0.002 120.411 120.400 0.021 0.000 2.458 513 K HA 0.267 4.588 4.320 0.003 0.000 0.194 513 K C 1.506 178.115 176.600 0.015 0.000 1.024 513 K CA 0.340 56.642 56.287 0.025 0.000 1.108 513 K CB 0.317 32.827 32.500 0.017 0.000 0.846 513 K HN 0.288 nan 8.250 nan 0.000 0.518 514 G N 1.376 110.180 108.800 0.006 0.000 2.157 514 G HA2 -0.257 3.705 3.960 0.003 0.000 0.248 514 G HA3 -0.257 3.705 3.960 0.003 0.000 0.248 514 G C 0.167 175.065 174.900 -0.004 0.000 0.979 514 G CA -0.015 45.091 45.100 0.010 0.000 0.650 514 G HN 0.153 nan 8.290 nan 0.000 0.529 515 L N 0.000 121.211 121.223 -0.020 0.000 2.949 515 L HA 0.000 4.342 4.340 0.003 0.000 0.249 515 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 515 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 515 L HN 0.000 nan 8.230 nan 0.000 0.502