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 1ye9_1_M DATA FIRST_RESID 309 DATA SEQUENCE KLTGRDPDFH RRELWEAIEA GDFPEYELGF QLIPEEDEFK FDFDLLDPTK DATA SEQUENCE LIPEELVPVQ RVGKMVLNRN PDNFFAENEQ AAFHPGHIVP GLDFTNDPLL DATA SEQUENCE QGRLFSYTDT QISRLGGPNF HEIPINRPTC PYHNFQRDGM HRMGIDTNPA DATA SEQUENCE NYEPNSINDN WPRETPPGPK RGGFESYQER VEGNKVRERS PSFGEYYSHP DATA SEQUENCE RLFWLSQTPF EQRHIVDGFS FELSKVVRPY IRERVVDQLA HIDLTLAQAV DATA SEQUENCE AKNLGI 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 309 K HA 0.000 nan 4.320 nan 0.000 0.191 309 K C 0.000 176.534 176.600 -0.109 0.000 0.988 309 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 309 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 310 L N 2.191 123.329 121.223 -0.142 0.000 2.610 310 L HA 0.029 4.369 4.340 0.000 0.000 0.232 310 L C 2.650 179.442 176.870 -0.130 0.000 1.149 310 L CA 2.603 57.332 54.840 -0.184 0.000 0.872 310 L CB -0.744 41.117 42.059 -0.330 0.000 0.992 310 L HN 1.087 nan 8.230 nan 0.000 0.447 311 T N -3.098 111.400 114.554 -0.094 0.000 2.881 311 T HA -0.095 4.255 4.350 0.000 0.000 0.270 311 T C 1.767 176.439 174.700 -0.046 0.000 1.068 311 T CA 1.382 63.446 62.100 -0.061 0.000 1.131 311 T CB -0.141 68.704 68.868 -0.039 0.000 0.871 311 T HN 0.390 nan 8.240 nan 0.000 0.479 312 G N 0.666 109.436 108.800 -0.050 0.000 2.508 312 G HA2 0.175 4.135 3.960 0.000 0.000 0.212 312 G HA3 0.175 4.135 3.960 0.000 0.000 0.212 312 G C 1.977 176.852 174.900 -0.042 0.000 1.206 312 G CA 1.068 46.144 45.100 -0.040 0.000 0.822 312 G HN 0.709 nan 8.290 nan 0.000 0.550 313 R N 0.329 120.796 120.500 -0.056 0.000 2.132 313 R HA -0.106 4.234 4.340 0.000 0.000 0.233 313 R C 1.163 177.441 176.300 -0.035 0.000 1.125 313 R CA 2.155 58.224 56.100 -0.052 0.000 0.914 313 R CB -1.285 28.968 30.300 -0.078 0.000 0.845 313 R HN 0.458 nan 8.270 nan 0.000 0.431 314 D N -1.269 119.106 120.400 -0.042 0.000 2.330 314 D HA 0.260 4.900 4.640 0.000 0.000 0.249 314 D C -2.239 174.067 176.300 0.011 0.000 1.306 314 D CA -2.151 51.855 54.000 0.009 0.000 0.956 314 D CB 1.683 42.536 40.800 0.088 0.000 1.261 314 D HN 0.127 nan 8.370 nan 0.000 0.544 315 P HA 0.008 nan 4.420 nan 0.000 0.231 315 P C 0.015 177.308 177.300 -0.012 0.000 1.158 315 P CA 0.589 63.676 63.100 -0.022 0.000 0.763 315 P CB 0.556 32.241 31.700 -0.025 0.000 0.805 316 D N -1.725 118.684 120.400 0.015 0.000 2.402 316 D HA 0.080 4.720 4.640 0.000 0.000 0.216 316 D C 1.335 177.671 176.300 0.059 0.000 1.128 316 D CA -0.457 53.549 54.000 0.010 0.000 0.833 316 D CB -0.388 40.393 40.800 -0.032 0.000 0.971 316 D HN 0.098 nan 8.370 nan 0.000 0.503 317 F N 1.846 121.745 119.950 -0.084 0.000 2.043 317 F HA -0.320 4.207 4.527 0.000 0.000 0.297 317 F C 2.180 178.032 175.800 0.086 0.000 1.118 317 F CA 2.014 59.993 58.000 -0.036 0.000 1.202 317 F CB -0.062 38.881 39.000 -0.096 0.000 0.965 317 F HN 0.126 nan 8.300 nan 0.000 0.482 318 H N -1.399 117.703 119.070 0.055 0.000 2.423 318 H HA -0.116 4.440 4.556 0.000 0.000 0.297 318 H C 2.333 177.648 175.328 -0.022 0.000 1.075 318 H CA 0.849 56.881 56.048 -0.026 0.000 1.342 318 H CB -0.120 29.692 29.762 0.083 0.000 1.395 318 H HN 0.261 nan 8.280 nan 0.000 0.530 319 R N 1.404 121.983 120.500 0.132 0.000 2.062 319 R HA -0.095 4.245 4.340 0.000 0.000 0.229 319 R C 2.439 178.801 176.300 0.103 0.000 1.128 319 R CA 1.018 57.191 56.100 0.122 0.000 0.960 319 R CB -0.003 30.340 30.300 0.072 0.000 0.855 319 R HN 0.183 nan 8.270 nan 0.000 0.432 320 R N 0.704 121.214 120.500 0.017 0.000 2.082 320 R HA -0.165 4.175 4.340 0.000 0.000 0.234 320 R C 2.078 178.385 176.300 0.010 0.000 1.136 320 R CA 1.985 58.082 56.100 -0.005 0.000 0.935 320 R CB -0.329 29.940 30.300 -0.052 0.000 0.842 320 R HN 0.306 nan 8.270 nan 0.000 0.430 321 E N 0.347 120.451 120.200 -0.161 0.000 2.097 321 E HA -0.235 4.116 4.350 0.000 0.000 0.196 321 E C 2.018 178.611 176.600 -0.012 0.000 1.000 321 E CA 1.559 57.849 56.400 -0.184 0.000 0.804 321 E CB -0.140 29.310 29.700 -0.416 0.000 0.740 321 E HN 0.273 nan 8.360 nan 0.000 0.454 322 L N 0.539 121.790 121.223 0.047 0.000 2.093 322 L HA -0.128 4.213 4.340 0.000 0.000 0.208 322 L C 2.049 179.007 176.870 0.147 0.000 1.085 322 L CA 1.583 56.480 54.840 0.095 0.000 0.755 322 L CB -0.584 41.545 42.059 0.117 0.000 0.904 322 L HN 0.290 nan 8.230 nan 0.000 0.435 323 W N 0.849 122.158 121.300 0.016 0.000 2.378 323 W HA -0.186 4.474 4.660 0.000 0.000 0.313 323 W C 2.135 178.672 176.519 0.030 0.000 1.197 323 W CA 1.953 59.317 57.345 0.032 0.000 1.304 323 W CB -0.188 29.292 29.460 0.033 0.000 1.148 323 W HN 0.297 nan 8.180 nan 0.000 0.494 324 E N 0.268 120.653 120.200 0.309 0.000 2.077 324 E HA -0.169 4.181 4.350 0.000 0.000 0.193 324 E C 2.435 179.097 176.600 0.103 0.000 0.989 324 E CA 1.569 58.095 56.400 0.210 0.000 0.800 324 E CB -0.404 29.387 29.700 0.152 0.000 0.746 324 E HN 0.206 nan 8.360 nan 0.000 0.452 325 A N 0.910 123.775 122.820 0.076 0.000 1.883 325 A HA -0.223 4.097 4.320 0.000 0.000 0.217 325 A C 2.149 179.790 177.584 0.095 0.000 1.186 325 A CA 1.358 53.436 52.037 0.067 0.000 0.624 325 A CB -0.640 18.395 19.000 0.058 0.000 0.822 325 A HN 0.201 nan 8.150 nan 0.000 0.444 326 I N -0.994 119.603 120.570 0.045 0.000 2.252 326 I HA -0.196 3.974 4.170 0.000 0.000 0.245 326 I C 2.563 178.708 176.117 0.047 0.000 1.102 326 I CA 1.109 62.430 61.300 0.035 0.000 1.385 326 I CB -0.316 37.577 38.000 -0.177 0.000 1.064 326 I HN 0.248 nan 8.210 nan 0.000 0.414 327 E N 1.265 121.431 120.200 -0.055 0.000 2.037 327 E HA -0.300 4.050 4.350 0.000 0.000 0.214 327 E C 2.282 178.927 176.600 0.075 0.000 1.041 327 E CA 1.964 58.370 56.400 0.008 0.000 0.872 327 E CB -0.732 29.010 29.700 0.070 0.000 0.785 327 E HN 0.441 nan 8.360 nan 0.000 0.476 328 A N -1.002 121.860 122.820 0.070 0.000 1.940 328 A HA -0.183 4.137 4.320 0.000 0.000 0.221 328 A C 2.002 179.596 177.584 0.017 0.000 1.190 328 A CA 3.485 55.548 52.037 0.045 0.000 0.647 328 A CB -0.664 18.356 19.000 0.034 0.000 0.821 328 A HN 0.542 nan 8.150 nan 0.000 0.457 329 G N -1.498 107.326 108.800 0.039 0.000 2.699 329 G HA2 -0.162 3.798 3.960 0.000 0.000 0.198 329 G HA3 -0.162 3.798 3.960 0.000 0.000 0.198 329 G C -0.139 174.509 174.900 -0.420 0.000 1.033 329 G CA 0.215 45.203 45.100 -0.187 0.000 0.728 329 G HN 0.640 nan 8.290 nan 0.000 0.484 330 D N 2.377 122.689 120.400 -0.146 0.000 2.482 330 D HA 0.182 4.822 4.640 0.000 0.000 0.244 330 D C 0.278 176.632 176.300 0.090 0.000 1.242 330 D CA 0.044 53.977 54.000 -0.110 0.000 1.097 330 D CB -0.800 39.966 40.800 -0.056 0.000 1.109 330 D HN 0.419 nan 8.370 nan 0.000 0.510 331 F N 1.526 121.452 119.950 -0.039 0.000 2.608 331 F HA 0.081 4.608 4.527 0.000 0.000 0.380 331 F C -1.391 174.380 175.800 -0.049 0.000 1.083 331 F CA -1.978 56.000 58.000 -0.037 0.000 1.266 331 F CB -0.030 38.951 39.000 -0.030 0.000 1.076 331 F HN 0.007 nan 8.300 nan 0.000 0.574 332 P HA 0.135 nan 4.420 nan 0.000 0.275 332 P C -1.178 176.094 177.300 -0.047 0.000 1.227 332 P CA -0.157 62.943 63.100 0.001 0.000 0.781 332 P CB 0.726 32.494 31.700 0.113 0.000 0.906 333 E N 1.889 121.907 120.200 -0.304 0.000 2.248 333 E HA 0.408 4.758 4.350 0.000 0.000 0.267 333 E C -1.130 175.185 176.600 -0.475 0.000 0.877 333 E CA -0.528 55.748 56.400 -0.207 0.000 0.759 333 E CB 1.537 31.172 29.700 -0.109 0.000 1.182 333 E HN 0.408 nan 8.360 nan 0.000 0.418 334 Y N 0.443 120.752 120.300 0.015 0.000 2.477 334 Y HA 0.261 4.811 4.550 0.000 0.000 0.347 334 Y C -0.114 175.788 175.900 0.004 0.000 0.981 334 Y CA -0.873 57.233 58.100 0.009 0.000 1.033 334 Y CB 2.130 40.595 38.460 0.008 0.000 1.245 334 Y HN 0.451 nan 8.280 nan 0.000 0.455 335 E N 2.824 123.105 120.200 0.136 0.000 2.133 335 E HA 0.390 4.740 4.350 0.000 0.000 0.274 335 E C -1.635 175.008 176.600 0.071 0.000 0.930 335 E CA -1.034 55.407 56.400 0.069 0.000 0.770 335 E CB 1.122 30.837 29.700 0.025 0.000 1.104 335 E HN 0.570 nan 8.360 nan 0.000 0.403 336 L N 4.724 125.971 121.223 0.038 0.000 2.283 336 L HA 0.530 4.870 4.340 0.000 0.000 0.287 336 L C -0.267 176.576 176.870 -0.045 0.000 1.073 336 L CA 0.199 55.060 54.840 0.034 0.000 0.822 336 L CB 0.880 42.965 42.059 0.042 0.000 1.186 336 L HN 0.507 nan 8.230 nan 0.000 0.436 337 G N 4.824 113.638 108.800 0.024 0.000 2.448 337 G HA2 0.512 4.472 3.960 0.000 0.000 0.324 337 G HA3 0.512 4.472 3.960 0.000 0.000 0.324 337 G C -1.126 173.925 174.900 0.251 0.000 1.203 337 G CA -0.605 44.494 45.100 -0.001 0.000 0.954 337 G HN 0.517 nan 8.290 nan 0.000 0.480 338 F N 0.107 120.063 119.950 0.010 0.000 2.399 338 F HA 0.354 4.881 4.527 0.000 0.000 0.334 338 F C 0.717 176.523 175.800 0.009 0.000 1.097 338 F CA -0.945 57.057 58.000 0.005 0.000 1.076 338 F CB 1.926 40.926 39.000 -0.001 0.000 1.162 338 F HN 0.090 nan 8.300 nan 0.000 0.495 339 Q N 4.033 123.948 119.800 0.192 0.000 2.331 339 Q HA 0.447 4.787 4.340 0.000 0.000 0.257 339 Q C -0.937 175.118 176.000 0.091 0.000 0.957 339 Q CA -0.457 55.416 55.803 0.117 0.000 0.923 339 Q CB 2.003 30.786 28.738 0.075 0.000 1.212 339 Q HN 0.532 nan 8.270 nan 0.000 0.443 340 L N 3.892 125.175 121.223 0.100 0.000 2.331 340 L HA 0.642 4.983 4.340 0.000 0.000 0.275 340 L C -0.332 176.573 176.870 0.059 0.000 1.022 340 L CA -0.787 54.095 54.840 0.069 0.000 0.812 340 L CB 1.243 43.357 42.059 0.092 0.000 1.257 340 L HN 0.525 nan 8.230 nan 0.000 0.435 341 I N 2.353 122.940 120.570 0.028 0.000 2.571 341 I HA 0.289 4.459 4.170 0.000 0.000 0.286 341 I C -2.269 173.858 176.117 0.017 0.000 1.134 341 I CA -1.605 59.723 61.300 0.048 0.000 1.052 341 I CB 1.965 39.988 38.000 0.038 0.000 1.237 341 I HN 0.376 nan 8.210 nan 0.000 0.435 342 P HA 0.038 nan 4.420 nan 0.000 0.268 342 P C 0.791 178.093 177.300 0.003 0.000 1.208 342 P CA -0.138 62.969 63.100 0.012 0.000 0.777 342 P CB 0.889 32.604 31.700 0.026 0.000 0.875 343 E N 1.949 122.142 120.200 -0.011 0.000 2.118 343 E HA -0.270 4.080 4.350 0.000 0.000 0.195 343 E C 1.464 178.073 176.600 0.015 0.000 0.992 343 E CA 1.377 57.770 56.400 -0.013 0.000 0.804 343 E CB -0.035 29.671 29.700 0.009 0.000 0.741 343 E HN 0.581 nan 8.360 nan 0.000 0.458 344 E N 0.181 120.406 120.200 0.043 0.000 2.358 344 E HA -0.177 4.173 4.350 0.000 0.000 0.195 344 E C 0.644 177.291 176.600 0.079 0.000 1.010 344 E CA 0.991 57.436 56.400 0.074 0.000 0.856 344 E CB -0.047 29.695 29.700 0.071 0.000 0.795 344 E HN 0.242 nan 8.360 nan 0.000 0.504 345 D N 1.580 122.015 120.400 0.059 0.000 2.363 345 D HA -0.064 4.576 4.640 0.000 0.000 0.226 345 D C 1.467 177.827 176.300 0.100 0.000 1.020 345 D CA 0.363 54.414 54.000 0.086 0.000 0.892 345 D CB -0.057 40.814 40.800 0.118 0.000 0.900 345 D HN 0.460 nan 8.370 nan 0.000 0.531 346 E N -0.381 119.786 120.200 -0.056 0.000 2.108 346 E HA -0.238 4.112 4.350 0.000 0.000 0.203 346 E C 0.685 177.026 176.600 -0.432 0.000 1.022 346 E CA 1.357 57.533 56.400 -0.373 0.000 0.823 346 E CB -0.071 29.169 29.700 -0.766 0.000 0.744 346 E HN 0.323 nan 8.360 nan 0.000 0.456 347 F N -0.533 119.479 119.950 0.104 0.000 2.653 347 F HA 0.293 4.820 4.527 0.000 0.000 0.304 347 F C 1.191 177.030 175.800 0.066 0.000 1.092 347 F CA -0.187 57.861 58.000 0.081 0.000 1.279 347 F CB 0.462 39.491 39.000 0.049 0.000 1.044 347 F HN -0.202 nan 8.300 nan 0.000 0.564 348 K N 0.443 120.948 120.400 0.176 0.000 2.632 348 K HA 0.077 4.397 4.320 0.000 0.000 0.196 348 K C -0.576 175.849 176.600 -0.292 0.000 1.023 348 K CA 0.341 56.584 56.287 -0.072 0.000 1.098 348 K CB -0.148 32.222 32.500 -0.217 0.000 0.862 348 K HN 0.117 nan 8.250 nan 0.000 0.504 349 F N -0.854 118.987 119.950 -0.182 0.000 2.575 349 F HA 0.150 4.677 4.527 0.000 0.000 0.330 349 F C 1.189 176.829 175.800 -0.267 0.000 1.056 349 F CA -1.245 56.549 58.000 -0.343 0.000 0.964 349 F CB 1.073 39.576 39.000 -0.828 0.000 1.258 349 F HN -0.204 nan 8.300 nan 0.000 0.484 350 D N 0.481 120.903 120.400 0.037 0.000 2.311 350 D HA -0.089 4.552 4.640 0.000 0.000 0.212 350 D C -0.377 176.063 176.300 0.233 0.000 0.972 350 D CA 1.644 55.750 54.000 0.178 0.000 0.887 350 D CB -0.189 40.828 40.800 0.362 0.000 0.915 350 D HN 0.276 nan 8.370 nan 0.000 0.497 351 F N -2.256 117.799 119.950 0.174 0.000 2.711 351 F HA 0.400 4.927 4.527 0.000 0.000 0.313 351 F C -0.758 175.053 175.800 0.019 0.000 1.141 351 F CA -1.631 56.398 58.000 0.048 0.000 0.941 351 F CB 0.776 39.752 39.000 -0.040 0.000 1.349 351 F HN -0.426 nan 8.300 nan 0.000 0.464 352 D N 1.674 122.192 120.400 0.197 0.000 2.312 352 D HA 0.206 4.846 4.640 0.000 0.000 0.252 352 D C 0.979 177.322 176.300 0.072 0.000 1.150 352 D CA -0.014 54.037 54.000 0.084 0.000 0.870 352 D CB 1.482 42.360 40.800 0.129 0.000 1.153 352 D HN 0.758 nan 8.370 nan 0.000 0.457 353 L N 3.471 124.659 121.223 -0.059 0.000 2.191 353 L HA -0.141 4.199 4.340 0.000 0.000 0.212 353 L C 1.915 178.760 176.870 -0.042 0.000 1.103 353 L CA 0.765 55.561 54.840 -0.074 0.000 0.769 353 L CB -0.011 41.918 42.059 -0.216 0.000 0.908 353 L HN 0.492 nan 8.230 nan 0.000 0.438 354 L N -1.231 119.989 121.223 -0.005 0.000 2.592 354 L HA 0.052 4.392 4.340 0.000 0.000 0.227 354 L C 0.484 177.352 176.870 -0.004 0.000 1.127 354 L CA -0.188 54.698 54.840 0.076 0.000 0.884 354 L CB -0.236 41.968 42.059 0.242 0.000 1.065 354 L HN 0.083 nan 8.230 nan 0.000 0.457 355 D N 2.201 122.342 120.400 -0.431 0.000 2.336 355 D HA 0.090 4.731 4.640 0.000 0.000 0.249 355 D C -1.623 174.452 176.300 -0.374 0.000 1.213 355 D CA -2.181 51.294 54.000 -0.875 0.000 0.870 355 D CB 1.441 41.445 40.800 -1.327 0.000 1.076 355 D HN -0.041 nan 8.370 nan 0.000 0.483 356 P HA 0.018 nan 4.420 nan 0.000 0.249 356 P C 0.638 177.851 177.300 -0.144 0.000 1.229 356 P CA 0.348 63.373 63.100 -0.125 0.000 0.788 356 P CB -0.031 31.643 31.700 -0.042 0.000 1.072 357 T N -3.898 110.541 114.554 -0.192 0.000 3.122 357 T HA 0.223 4.573 4.350 0.000 0.000 0.250 357 T C 0.611 175.148 174.700 -0.272 0.000 1.067 357 T CA -0.111 61.882 62.100 -0.178 0.000 0.966 357 T CB -0.162 68.625 68.868 -0.135 0.000 1.002 357 T HN 0.014 nan 8.240 nan 0.000 0.542 358 K N 1.998 122.168 120.400 -0.383 0.000 2.413 358 K HA 0.539 4.859 4.320 0.000 0.000 0.257 358 K C -0.653 175.691 176.600 -0.427 0.000 0.946 358 K CA -0.970 54.939 56.287 -0.630 0.000 0.823 358 K CB 2.098 34.016 32.500 -0.970 0.000 1.109 358 K HN 0.246 nan 8.250 nan 0.000 0.427 359 L N 0.882 121.979 121.223 -0.210 0.000 2.418 359 L HA 0.501 4.841 4.340 0.000 0.000 0.265 359 L C -0.238 176.527 176.870 -0.176 0.000 1.143 359 L CA -0.231 54.533 54.840 -0.127 0.000 0.809 359 L CB 0.241 42.286 42.059 -0.024 0.000 1.124 359 L HN 0.460 nan 8.230 nan 0.000 0.456 360 I N 3.398 123.951 120.570 -0.029 0.000 2.322 360 I HA 0.292 4.462 4.170 0.000 0.000 0.292 360 I C -1.891 174.298 176.117 0.120 0.000 1.060 360 I CA -1.646 59.731 61.300 0.128 0.000 1.309 360 I CB 0.653 38.703 38.000 0.083 0.000 1.415 360 I HN 0.554 nan 8.210 nan 0.000 0.492 361 P HA 0.068 nan 4.420 nan 0.000 0.271 361 P C 0.285 177.658 177.300 0.123 0.000 1.216 361 P CA -0.132 63.036 63.100 0.113 0.000 0.771 361 P CB 0.639 32.410 31.700 0.119 0.000 0.864 362 E N 2.512 122.764 120.200 0.086 0.000 2.085 362 E HA -0.217 4.133 4.350 0.000 0.000 0.194 362 E C 1.470 178.119 176.600 0.081 0.000 0.994 362 E CA 1.175 57.623 56.400 0.079 0.000 0.801 362 E CB -0.123 29.612 29.700 0.058 0.000 0.743 362 E HN 0.624 nan 8.360 nan 0.000 0.453 363 E N 1.210 121.454 120.200 0.073 0.000 2.333 363 E HA -0.153 4.197 4.350 0.000 0.000 0.198 363 E C 1.998 178.647 176.600 0.082 0.000 1.007 363 E CA 0.712 57.151 56.400 0.064 0.000 0.845 363 E CB -0.267 29.462 29.700 0.049 0.000 0.766 363 E HN 0.338 nan 8.360 nan 0.000 0.507 364 L N 0.366 121.663 121.223 0.125 0.000 2.185 364 L HA 0.065 4.405 4.340 0.000 0.000 0.198 364 L C 0.753 177.720 176.870 0.162 0.000 1.079 364 L CA 0.434 55.366 54.840 0.153 0.000 0.780 364 L CB 0.337 42.550 42.059 0.255 0.000 0.955 364 L HN -0.127 nan 8.230 nan 0.000 0.462 365 V N 1.042 121.071 119.914 0.192 0.000 2.326 365 V HA 0.333 4.453 4.120 0.000 0.000 0.281 365 V C -2.348 173.813 176.094 0.112 0.000 1.015 365 V CA -1.778 60.617 62.300 0.158 0.000 0.823 365 V CB 0.784 32.716 31.823 0.182 0.000 1.009 365 V HN 0.012 nan 8.190 nan 0.000 0.436 366 P HA 0.191 nan 4.420 nan 0.000 0.272 366 P C -0.371 176.972 177.300 0.072 0.000 1.230 366 P CA -0.203 62.938 63.100 0.069 0.000 0.788 366 P CB 0.845 32.577 31.700 0.053 0.000 0.949 367 V N 2.769 122.720 119.914 0.063 0.000 2.389 367 V HA 0.110 4.230 4.120 0.000 0.000 0.264 367 V C 0.719 176.840 176.094 0.046 0.000 1.049 367 V CA 0.073 62.413 62.300 0.067 0.000 0.932 367 V CB -0.116 31.743 31.823 0.060 0.000 1.011 367 V HN 0.465 nan 8.190 nan 0.000 0.475 368 Q N 4.571 124.399 119.800 0.047 0.000 2.389 368 Q HA 0.277 4.617 4.340 0.000 0.000 0.244 368 Q C 0.191 176.155 176.000 -0.060 0.000 1.056 368 Q CA -0.606 55.197 55.803 0.001 0.000 0.908 368 Q CB 0.438 29.181 28.738 0.008 0.000 1.273 368 Q HN 0.748 nan 8.270 nan 0.000 0.471 369 R N 0.999 121.469 120.500 -0.050 0.000 2.504 369 R HA -0.111 4.229 4.340 0.000 0.000 0.302 369 R C -0.041 176.175 176.300 -0.141 0.000 0.893 369 R CA 0.122 56.178 56.100 -0.074 0.000 1.138 369 R CB -0.065 30.208 30.300 -0.046 0.000 0.880 369 R HN 0.361 nan 8.270 nan 0.000 0.415 370 V N 1.190 120.981 119.914 -0.206 0.000 3.408 370 V HA 0.394 4.514 4.120 0.000 0.000 0.263 370 V C 0.653 176.623 176.094 -0.207 0.000 1.503 370 V CA 0.919 63.035 62.300 -0.307 0.000 1.046 370 V CB 1.053 32.442 31.823 -0.723 0.000 0.851 370 V HN 1.060 nan 8.190 nan 0.000 0.435 371 G N -0.068 108.651 108.800 -0.135 0.000 2.466 371 G HA2 0.484 4.444 3.960 0.000 0.000 0.291 371 G HA3 0.484 4.444 3.960 0.000 0.000 0.291 371 G C -1.851 173.035 174.900 -0.022 0.000 1.460 371 G CA -0.597 44.462 45.100 -0.070 0.000 0.791 371 G HN 0.011 nan 8.290 nan 0.000 0.505 372 K N 0.003 120.403 120.400 0.000 0.000 2.292 372 K HA 0.730 5.050 4.320 0.000 0.000 0.257 372 K C -0.417 176.212 176.600 0.048 0.000 0.940 372 K CA -0.784 55.518 56.287 0.026 0.000 0.811 372 K CB 1.733 34.243 32.500 0.017 0.000 1.120 372 K HN 0.636 nan 8.250 nan 0.000 0.428 373 M N 4.503 124.155 119.600 0.087 0.000 2.465 373 M HA 0.475 4.955 4.480 0.000 0.000 0.316 373 M C -1.783 174.600 176.300 0.139 0.000 1.121 373 M CA -0.750 54.613 55.300 0.105 0.000 0.934 373 M CB 1.854 34.519 32.600 0.109 0.000 1.692 373 M HN 0.354 nan 8.290 nan 0.000 0.444 374 V N 5.226 125.202 119.914 0.103 0.000 2.525 374 V HA 0.456 4.576 4.120 0.000 0.000 0.299 374 V C -0.937 175.181 176.094 0.040 0.000 1.034 374 V CA -0.885 61.474 62.300 0.099 0.000 0.863 374 V CB 1.547 33.429 31.823 0.098 0.000 0.999 374 V HN 0.701 nan 8.190 nan 0.000 0.423 375 L N 5.207 126.457 121.223 0.044 0.000 2.276 375 L HA 0.518 4.858 4.340 0.000 0.000 0.286 375 L C 0.748 177.438 176.870 -0.301 0.000 1.061 375 L CA 0.133 54.931 54.840 -0.070 0.000 0.807 375 L CB 0.901 42.965 42.059 0.008 0.000 1.177 375 L HN 0.926 nan 8.230 nan 0.000 0.429 376 N N 1.114 119.510 118.700 -0.507 0.000 2.113 376 N HA 0.100 4.840 4.740 0.000 0.000 0.223 376 N C 0.214 175.271 175.510 -0.754 0.000 1.310 376 N CA -0.259 52.105 53.050 -1.144 0.000 0.896 376 N CB 0.629 38.366 38.487 -1.250 0.000 1.097 376 N HN 0.478 nan 8.380 nan 0.000 0.507 377 R N 0.759 120.999 120.500 -0.433 0.000 2.500 377 R HA 0.337 4.678 4.340 0.000 0.000 0.299 377 R C -1.144 174.967 176.300 -0.316 0.000 1.038 377 R CA -0.560 55.343 56.100 -0.329 0.000 0.903 377 R CB 0.596 30.759 30.300 -0.228 0.000 1.177 377 R HN 0.028 nan 8.270 nan 0.000 0.455 378 N N 4.359 122.776 118.700 -0.472 0.000 2.416 378 N HA 0.100 4.840 4.740 0.000 0.000 0.246 378 N C -2.086 173.234 175.510 -0.317 0.000 1.260 378 N CA -0.654 52.020 53.050 -0.626 0.000 0.897 378 N CB 0.451 37.919 38.487 -1.700 0.000 1.110 378 N HN 0.447 nan 8.380 nan 0.000 0.439 379 P HA 0.114 nan 4.420 nan 0.000 0.274 379 P C 0.037 177.422 177.300 0.142 0.000 1.260 379 P CA -0.161 62.969 63.100 0.051 0.000 0.793 379 P CB 1.055 32.832 31.700 0.129 0.000 1.048 380 D N -1.319 119.160 120.400 0.131 0.000 2.269 380 D HA -0.000 4.640 4.640 0.000 0.000 0.220 380 D C 0.540 176.968 176.300 0.213 0.000 0.962 380 D CA 1.200 55.296 54.000 0.161 0.000 0.884 380 D CB 0.151 41.008 40.800 0.095 0.000 1.023 380 D HN 0.386 nan 8.370 nan 0.000 0.484 381 N N -0.251 118.561 118.700 0.187 0.000 2.352 381 N HA 0.009 4.749 4.740 0.000 0.000 0.291 381 N C 0.050 175.702 175.510 0.236 0.000 1.040 381 N CA -0.355 52.823 53.050 0.212 0.000 0.864 381 N CB 1.597 40.189 38.487 0.176 0.000 1.440 381 N HN -0.169 nan 8.380 nan 0.000 0.483 382 F N 4.530 124.574 119.950 0.157 0.000 2.075 382 F HA -0.133 4.394 4.527 0.000 0.000 0.297 382 F C 1.777 177.662 175.800 0.142 0.000 1.113 382 F CA 1.483 59.571 58.000 0.147 0.000 1.218 382 F CB -0.267 38.796 39.000 0.105 0.000 0.984 382 F HN 0.627 nan 8.300 nan 0.000 0.472 383 F N 1.095 121.175 119.950 0.216 0.000 2.065 383 F HA -0.205 4.322 4.527 0.000 0.000 0.298 383 F C 2.319 178.102 175.800 -0.030 0.000 1.112 383 F CA 2.051 60.100 58.000 0.081 0.000 1.212 383 F CB -0.963 38.110 39.000 0.121 0.000 0.975 383 F HN 0.006 nan 8.300 nan 0.000 0.476 384 A N -0.971 121.913 122.820 0.106 0.000 2.070 384 A HA -0.145 4.175 4.320 0.000 0.000 0.220 384 A C 2.023 179.508 177.584 -0.166 0.000 1.159 384 A CA 2.063 54.087 52.037 -0.021 0.000 0.656 384 A CB -0.538 18.543 19.000 0.134 0.000 0.800 384 A HN 0.651 nan 8.150 nan 0.000 0.453 385 E N -2.251 117.846 120.200 -0.171 0.000 2.406 385 E HA -0.020 4.330 4.350 0.000 0.000 0.204 385 E C 1.751 178.218 176.600 -0.223 0.000 0.820 385 E CA 0.123 56.433 56.400 -0.150 0.000 1.136 385 E CB 0.036 29.699 29.700 -0.062 0.000 1.129 385 E HN 0.506 nan 8.360 nan 0.000 0.530 386 N N 1.428 119.905 118.700 -0.371 0.000 2.178 386 N HA -0.154 4.586 4.740 0.000 0.000 0.189 386 N C 1.776 177.018 175.510 -0.446 0.000 1.048 386 N CA 1.510 54.261 53.050 -0.497 0.000 0.855 386 N CB -0.037 37.759 38.487 -1.151 0.000 1.028 386 N HN -0.083 nan 8.380 nan 0.000 0.441 387 E N 0.996 120.840 120.200 -0.594 0.000 2.048 387 E HA -0.177 4.173 4.350 0.000 0.000 0.202 387 E C 1.920 178.304 176.600 -0.360 0.000 1.021 387 E CA 1.808 57.982 56.400 -0.377 0.000 0.825 387 E CB -0.401 29.112 29.700 -0.311 0.000 0.756 387 E HN 0.490 nan 8.360 nan 0.000 0.454 388 Q N -0.021 119.472 119.800 -0.511 0.000 2.500 388 Q HA 0.064 4.404 4.340 0.000 0.000 0.213 388 Q C 0.337 176.202 176.000 -0.226 0.000 0.974 388 Q CA 0.328 55.907 55.803 -0.374 0.000 0.918 388 Q CB -0.167 28.326 28.738 -0.408 0.000 0.980 388 Q HN 0.278 nan 8.270 nan 0.000 0.505 389 A N 1.148 123.837 122.820 -0.218 0.000 2.555 389 A HA 0.337 4.657 4.320 0.000 0.000 0.233 389 A C 0.020 177.461 177.584 -0.237 0.000 1.060 389 A CA 0.576 52.459 52.037 -0.258 0.000 0.759 389 A CB 0.184 19.036 19.000 -0.248 0.000 0.995 389 A HN 0.297 nan 8.150 nan 0.000 0.506 390 A N 1.922 124.544 122.820 -0.330 0.000 2.410 390 A HA 0.648 4.968 4.320 0.000 0.000 0.289 390 A C -0.802 176.669 177.584 -0.190 0.000 1.200 390 A CA -0.431 51.523 52.037 -0.138 0.000 0.751 390 A CB 0.203 19.236 19.000 0.055 0.000 1.161 390 A HN 0.612 nan 8.150 nan 0.000 0.459 391 F N 1.274 121.295 119.950 0.119 0.000 2.404 391 F HA 0.589 5.116 4.527 0.000 0.000 0.339 391 F C 0.459 176.317 175.800 0.095 0.000 1.105 391 F CA 0.089 58.156 58.000 0.111 0.000 1.087 391 F CB 1.556 40.581 39.000 0.042 0.000 1.143 391 F HN 0.730 nan 8.300 nan 0.000 0.491 392 H N 4.105 123.165 119.070 -0.017 0.000 3.083 392 H HA 0.294 4.850 4.556 0.000 0.000 0.339 392 H C -2.375 172.708 175.328 -0.408 0.000 1.020 392 H CA -1.815 53.990 56.048 -0.405 0.000 1.360 392 H CB 2.498 31.940 29.762 -0.534 0.000 1.811 392 H HN 0.205 nan 8.280 nan 0.000 0.493 393 P HA -0.032 nan 4.420 nan 0.000 0.228 393 P C 1.194 178.295 177.300 -0.331 0.000 1.151 393 P CA 1.298 64.088 63.100 -0.517 0.000 0.770 393 P CB 0.100 31.472 31.700 -0.547 0.000 0.786 394 G N -1.224 107.179 108.800 -0.663 0.000 2.679 394 G HA2 -0.147 3.813 3.960 0.000 0.000 0.212 394 G HA3 -0.147 3.813 3.960 0.000 0.000 0.212 394 G C 0.511 175.596 174.900 0.309 0.000 1.137 394 G CA -0.017 45.056 45.100 -0.045 0.000 0.787 394 G HN 0.435 nan 8.290 nan 0.000 0.534 395 H N 0.670 119.832 119.070 0.154 0.000 2.855 395 H HA 0.330 4.887 4.556 0.000 0.000 0.238 395 H C 0.605 175.973 175.328 0.067 0.000 1.847 395 H CA -0.762 55.358 56.048 0.121 0.000 1.368 395 H CB -0.067 29.768 29.762 0.123 0.000 1.758 395 H HN 0.393 nan 8.280 nan 0.000 0.546 396 I N -0.894 119.778 120.570 0.171 0.000 3.217 396 I HA 0.679 4.849 4.170 0.000 0.000 0.308 396 I C -0.309 175.835 176.117 0.045 0.000 1.091 396 I CA -1.254 60.089 61.300 0.072 0.000 1.013 396 I CB 1.895 39.888 38.000 -0.013 0.000 1.250 396 I HN 0.023 nan 8.210 nan 0.000 0.496 397 V N -2.039 117.938 119.914 0.106 0.000 3.102 397 V HA 0.652 4.772 4.120 0.000 0.000 0.312 397 V C -2.804 173.463 176.094 0.288 0.000 1.135 397 V CA -2.428 59.971 62.300 0.164 0.000 1.022 397 V CB 0.841 32.721 31.823 0.094 0.000 1.056 397 V HN 0.652 nan 8.190 nan 0.000 0.436 398 P HA 0.390 nan 4.420 nan 0.000 0.265 398 P C 0.935 178.232 177.300 -0.006 0.000 1.193 398 P CA 1.834 64.985 63.100 0.086 0.000 0.765 398 P CB 0.765 32.498 31.700 0.054 0.000 0.823 399 G N 1.617 110.355 108.800 -0.103 0.000 2.284 399 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 399 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 399 G C -0.196 174.649 174.900 -0.091 0.000 1.009 399 G CA -0.361 44.693 45.100 -0.077 0.000 0.625 399 G HN 0.452 nan 8.290 nan 0.000 0.501 400 L N 0.514 121.697 121.223 -0.067 0.000 2.358 400 L HA 0.917 5.257 4.340 0.000 0.000 0.268 400 L C -0.097 176.678 176.870 -0.158 0.000 1.032 400 L CA -0.907 53.863 54.840 -0.116 0.000 0.805 400 L CB 1.646 43.650 42.059 -0.093 0.000 1.253 400 L HN 0.160 nan 8.230 nan 0.000 0.452 401 D N -0.897 119.340 120.400 -0.270 0.000 2.653 401 D HA 0.418 5.058 4.640 0.000 0.000 0.258 401 D C -1.304 174.752 176.300 -0.407 0.000 1.252 401 D CA -0.405 53.352 54.000 -0.404 0.000 0.777 401 D CB 1.559 42.251 40.800 -0.181 0.000 1.339 401 D HN 0.111 nan 8.370 nan 0.000 0.422 402 F N -0.197 119.801 119.950 0.080 0.000 2.403 402 F HA 0.657 5.184 4.527 0.000 0.000 0.326 402 F C 1.418 177.240 175.800 0.036 0.000 1.099 402 F CA -0.547 57.474 58.000 0.036 0.000 1.036 402 F CB 0.847 39.872 39.000 0.041 0.000 1.336 402 F HN 0.185 nan 8.300 nan 0.000 0.497 403 T N -3.068 111.638 114.554 0.252 0.000 2.888 403 T HA 0.322 4.672 4.350 0.000 0.000 0.288 403 T C 0.083 174.873 174.700 0.150 0.000 1.063 403 T CA -0.972 61.222 62.100 0.156 0.000 1.010 403 T CB 1.168 70.085 68.868 0.082 0.000 1.214 403 T HN 0.381 nan 8.240 nan 0.000 0.533 404 N N 1.470 120.242 118.700 0.120 0.000 2.627 404 N HA 0.031 4.771 4.740 0.000 0.000 0.196 404 N C 0.093 175.663 175.510 0.100 0.000 1.268 404 N CA 0.176 53.284 53.050 0.098 0.000 0.904 404 N CB -0.655 37.887 38.487 0.091 0.000 1.016 404 N HN 0.694 nan 8.380 nan 0.000 0.448 405 D N 1.903 122.369 120.400 0.110 0.000 2.554 405 D HA -0.065 4.575 4.640 0.000 0.000 0.251 405 D C -1.356 175.003 176.300 0.097 0.000 1.213 405 D CA -1.108 52.969 54.000 0.129 0.000 0.900 405 D CB 1.156 42.009 40.800 0.088 0.000 1.135 405 D HN 0.164 nan 8.370 nan 0.000 0.522 406 P HA -0.117 nan 4.420 nan 0.000 0.229 406 P C 1.635 178.965 177.300 0.051 0.000 1.160 406 P CA 0.013 63.145 63.100 0.054 0.000 0.777 406 P CB 0.437 32.149 31.700 0.021 0.000 0.814 407 L N 0.300 121.567 121.223 0.075 0.000 1.988 407 L HA -0.089 4.251 4.340 0.000 0.000 0.207 407 L C 2.502 179.391 176.870 0.032 0.000 1.071 407 L CA 1.565 56.435 54.840 0.050 0.000 0.744 407 L CB -1.787 40.300 42.059 0.048 0.000 0.893 407 L HN -0.135 nan 8.230 nan 0.000 0.433 408 L N -0.646 120.589 121.223 0.021 0.000 2.043 408 L HA -0.243 4.097 4.340 0.000 0.000 0.212 408 L C 2.438 179.273 176.870 -0.058 0.000 1.075 408 L CA 1.743 56.572 54.840 -0.018 0.000 0.752 408 L CB -0.785 41.269 42.059 -0.009 0.000 0.891 408 L HN 0.398 nan 8.230 nan 0.000 0.432 409 Q N 0.159 119.936 119.800 -0.038 0.000 1.948 409 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 409 Q C 2.196 178.181 176.000 -0.024 0.000 0.992 409 Q CA 1.960 57.725 55.803 -0.063 0.000 0.849 409 Q CB -1.247 27.474 28.738 -0.028 0.000 0.918 409 Q HN 0.684 nan 8.270 nan 0.000 0.421 410 G N 1.191 109.996 108.800 0.009 0.000 2.513 410 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 410 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 410 G C 1.509 176.483 174.900 0.124 0.000 1.160 410 G CA 1.152 46.282 45.100 0.049 0.000 0.767 410 G HN 0.297 nan 8.290 nan 0.000 0.571 411 R N -0.397 120.169 120.500 0.109 0.000 2.153 411 R HA -0.095 4.245 4.340 0.000 0.000 0.252 411 R C 2.568 179.022 176.300 0.257 0.000 1.158 411 R CA 1.296 57.525 56.100 0.215 0.000 0.975 411 R CB -0.416 29.988 30.300 0.174 0.000 0.871 411 R HN 0.396 nan 8.270 nan 0.000 0.450 412 L N -0.658 120.615 121.223 0.083 0.000 2.362 412 L HA -0.145 4.195 4.340 0.000 0.000 0.219 412 L C 2.023 179.062 176.870 0.282 0.000 1.134 412 L CA 0.643 55.508 54.840 0.042 0.000 0.807 412 L CB -0.233 41.714 42.059 -0.187 0.000 0.927 412 L HN 0.211 nan 8.230 nan 0.000 0.447 413 F N -0.444 119.567 119.950 0.102 0.000 2.262 413 F HA -0.112 4.415 4.527 0.000 0.000 0.292 413 F C 2.707 178.541 175.800 0.056 0.000 1.081 413 F CA 1.241 59.276 58.000 0.058 0.000 1.355 413 F CB -0.157 38.847 39.000 0.007 0.000 1.069 413 F HN -0.055 nan 8.300 nan 0.000 0.506 414 S N -0.411 115.328 115.700 0.064 0.000 2.368 414 S HA -0.229 4.241 4.470 0.000 0.000 0.224 414 S C 2.025 176.471 174.600 -0.257 0.000 1.029 414 S CA 1.450 59.544 58.200 -0.177 0.000 0.988 414 S CB -0.966 62.170 63.200 -0.106 0.000 0.838 414 S HN 0.532 nan 8.310 nan 0.000 0.462 415 Y N 1.444 121.786 120.300 0.070 0.000 2.403 415 Y HA -0.025 4.525 4.550 0.000 0.000 0.291 415 Y C 2.958 178.548 175.900 -0.516 0.000 1.143 415 Y CA 1.388 59.560 58.100 0.120 0.000 1.257 415 Y CB -0.787 38.635 38.460 1.604 0.000 0.984 415 Y HN 0.291 nan 8.280 nan 0.000 0.550 416 T N -0.715 113.470 114.554 -0.615 0.000 2.684 416 T HA -0.168 4.182 4.350 0.000 0.000 0.253 416 T C 1.579 176.024 174.700 -0.425 0.000 1.057 416 T CA 1.451 63.225 62.100 -0.543 0.000 1.162 416 T CB -0.494 68.109 68.868 -0.441 0.000 0.868 416 T HN 0.317 nan 8.240 nan 0.000 0.409 417 D N 0.138 120.243 120.400 -0.492 0.000 2.347 417 D HA -0.178 4.462 4.640 0.000 0.000 0.189 417 D C 2.104 178.203 176.300 -0.335 0.000 1.020 417 D CA 2.196 55.922 54.000 -0.458 0.000 0.875 417 D CB -0.558 39.804 40.800 -0.730 0.000 0.928 417 D HN 0.338 nan 8.370 nan 0.000 0.454 418 T N -1.218 113.132 114.554 -0.340 0.000 2.904 418 T HA -0.113 4.237 4.350 0.000 0.000 0.267 418 T C 1.659 176.183 174.700 -0.292 0.000 1.059 418 T CA 1.091 63.029 62.100 -0.271 0.000 1.137 418 T CB -0.139 68.576 68.868 -0.256 0.000 0.879 418 T HN 0.150 nan 8.240 nan 0.000 0.467 419 Q N 0.921 120.466 119.800 -0.425 0.000 2.197 419 Q HA -0.074 4.266 4.340 0.000 0.000 0.207 419 Q C 2.256 178.024 176.000 -0.386 0.000 0.984 419 Q CA 0.905 56.364 55.803 -0.574 0.000 0.869 419 Q CB -0.616 27.341 28.738 -1.301 0.000 0.906 419 Q HN 0.468 nan 8.270 nan 0.000 0.426 420 I N 1.097 121.498 120.570 -0.282 0.000 2.151 420 I HA -0.272 3.898 4.170 0.000 0.000 0.243 420 I C 2.392 178.454 176.117 -0.091 0.000 1.080 420 I CA 2.038 63.258 61.300 -0.133 0.000 1.339 420 I CB -1.378 36.566 38.000 -0.094 0.000 1.039 420 I HN 0.253 nan 8.210 nan 0.000 0.409 421 S N -0.000 115.638 115.700 -0.103 0.000 2.387 421 S HA -0.084 4.386 4.470 0.000 0.000 0.221 421 S C 2.171 176.730 174.600 -0.068 0.000 1.041 421 S CA 0.280 58.440 58.200 -0.067 0.000 0.959 421 S CB -0.481 62.685 63.200 -0.056 0.000 0.843 421 S HN 0.288 nan 8.310 nan 0.000 0.488 422 R N 0.868 121.309 120.500 -0.099 0.000 2.103 422 R HA 0.041 4.381 4.340 0.000 0.000 0.242 422 R C 1.585 177.842 176.300 -0.073 0.000 1.142 422 R CA 1.768 57.817 56.100 -0.086 0.000 0.960 422 R CB -0.306 29.923 30.300 -0.118 0.000 0.858 422 R HN 0.490 nan 8.270 nan 0.000 0.439 423 L N -1.808 119.355 121.223 -0.101 0.000 2.766 423 L HA 0.328 4.668 4.340 0.000 0.000 0.242 423 L C 0.747 177.613 176.870 -0.007 0.000 1.136 423 L CA 0.262 55.068 54.840 -0.056 0.000 0.933 423 L CB 1.203 43.223 42.059 -0.066 0.000 1.241 423 L HN 0.479 nan 8.230 nan 0.000 0.522 424 G N 0.401 109.191 108.800 -0.016 0.000 2.165 424 G HA2 0.070 4.030 3.960 0.000 0.000 0.226 424 G HA3 0.070 4.030 3.960 0.000 0.000 0.226 424 G C 0.329 175.254 174.900 0.041 0.000 1.035 424 G CA -0.092 45.012 45.100 0.008 0.000 0.744 424 G HN 0.779 nan 8.290 nan 0.000 0.501 425 G N -1.269 107.566 108.800 0.058 0.000 2.359 425 G HA2 0.562 4.522 3.960 0.000 0.000 0.314 425 G HA3 0.562 4.522 3.960 0.000 0.000 0.314 425 G C -2.441 172.584 174.900 0.210 0.000 1.364 425 G CA 0.178 45.340 45.100 0.105 0.000 0.978 425 G HN 0.614 nan 8.290 nan 0.000 0.615 426 P HA 0.225 nan 4.420 nan 0.000 0.249 426 P C -0.024 177.412 177.300 0.226 0.000 1.544 426 P CA 0.018 63.278 63.100 0.267 0.000 0.932 426 P CB 0.018 31.807 31.700 0.148 0.000 1.524 427 N N 0.214 119.040 118.700 0.210 0.000 2.416 427 N HA 0.130 4.870 4.740 0.000 0.000 0.267 427 N C 0.635 176.111 175.510 -0.056 0.000 1.294 427 N CA -0.320 52.761 53.050 0.051 0.000 0.891 427 N CB -0.334 38.166 38.487 0.021 0.000 1.238 427 N HN 0.232 nan 8.380 nan 0.000 0.508 428 F N -0.412 119.573 119.950 0.058 0.000 2.710 428 F HA 0.152 4.679 4.527 0.000 0.000 0.298 428 F C 2.129 177.905 175.800 -0.041 0.000 1.137 428 F CA 0.272 58.261 58.000 -0.018 0.000 1.444 428 F CB -0.313 38.677 39.000 -0.017 0.000 1.111 428 F HN 0.091 nan 8.300 nan 0.000 0.580 429 H N 0.600 119.251 119.070 -0.698 0.000 2.470 429 H HA 0.060 4.616 4.556 0.000 0.000 0.289 429 H C 0.956 176.078 175.328 -0.343 0.000 1.033 429 H CA 1.283 56.976 56.048 -0.592 0.000 1.331 429 H CB -0.842 28.467 29.762 -0.756 0.000 1.414 429 H HN 0.480 nan 8.280 nan 0.000 0.545 430 E N 1.314 121.068 120.200 -0.744 0.000 2.478 430 E HA 0.084 4.434 4.350 0.000 0.000 0.198 430 E C 0.483 176.977 176.600 -0.176 0.000 1.046 430 E CA -0.070 56.078 56.400 -0.420 0.000 0.870 430 E CB 0.201 29.674 29.700 -0.378 0.000 0.818 430 E HN 0.490 nan 8.360 nan 0.000 0.527 431 I N 2.275 122.766 120.570 -0.132 0.000 2.710 431 I HA -0.061 4.109 4.170 0.000 0.000 0.286 431 I C -1.462 174.609 176.117 -0.076 0.000 1.181 431 I CA -1.534 59.726 61.300 -0.068 0.000 1.430 431 I CB 0.276 38.247 38.000 -0.048 0.000 1.367 431 I HN -0.219 nan 8.210 nan 0.000 0.577 432 P HA -0.252 nan 4.420 nan 0.000 0.212 432 P C 1.806 179.068 177.300 -0.064 0.000 1.174 432 P CA 1.402 64.475 63.100 -0.046 0.000 0.934 432 P CB 0.149 31.833 31.700 -0.027 0.000 0.791 433 I N -0.508 120.016 120.570 -0.075 0.000 2.315 433 I HA -0.252 3.918 4.170 0.000 0.000 0.251 433 I C 1.193 177.238 176.117 -0.121 0.000 1.125 433 I CA 1.733 62.975 61.300 -0.097 0.000 1.392 433 I CB -0.383 37.547 38.000 -0.118 0.000 1.065 433 I HN -0.025 nan 8.210 nan 0.000 0.424 434 N N 0.196 118.825 118.700 -0.119 0.000 2.280 434 N HA 0.009 4.749 4.740 0.000 0.000 0.192 434 N C 0.594 176.015 175.510 -0.149 0.000 1.109 434 N CA -0.035 52.937 53.050 -0.131 0.000 0.855 434 N CB -0.221 38.220 38.487 -0.076 0.000 0.974 434 N HN 0.327 nan 8.380 nan 0.000 0.482 435 R N 2.377 122.798 120.500 -0.131 0.000 2.449 435 R HA 0.135 4.475 4.340 0.000 0.000 0.296 435 R C -2.223 174.021 176.300 -0.094 0.000 1.047 435 R CA -1.069 54.949 56.100 -0.137 0.000 1.018 435 R CB 0.239 30.502 30.300 -0.061 0.000 0.962 435 R HN -0.066 nan 8.270 nan 0.000 0.428 436 P HA -0.045 nan 4.420 nan 0.000 0.264 436 P C 0.378 177.727 177.300 0.082 0.000 1.183 436 P CA 0.231 63.317 63.100 -0.024 0.000 0.763 436 P CB 0.886 32.591 31.700 0.008 0.000 0.807 437 T N -1.142 113.439 114.554 0.045 0.000 3.043 437 T HA -0.030 4.320 4.350 0.000 0.000 0.263 437 T C 1.024 175.758 174.700 0.057 0.000 1.094 437 T CA 0.222 62.350 62.100 0.046 0.000 1.127 437 T CB -0.947 67.933 68.868 0.021 0.000 0.905 437 T HN 0.561 nan 8.240 nan 0.000 0.490 438 C N 1.810 121.153 119.300 0.071 0.000 2.705 438 C HA 0.663 5.123 4.460 0.000 0.000 0.311 438 C C -2.102 172.945 174.990 0.095 0.000 1.576 438 C CA -2.139 56.922 59.018 0.072 0.000 2.161 438 C CB -0.434 27.347 27.740 0.069 0.000 2.032 438 C HN 0.309 nan 8.230 nan 0.000 0.616 439 P HA 0.344 nan 4.420 nan 0.000 0.287 439 P C -1.482 175.883 177.300 0.107 0.000 1.281 439 P CA 0.344 63.482 63.100 0.064 0.000 0.781 439 P CB 0.258 32.047 31.700 0.148 0.000 0.903 440 Y N 0.481 120.710 120.300 -0.118 0.000 2.446 440 Y HA 0.793 5.343 4.550 0.000 0.000 0.345 440 Y C -0.706 174.909 175.900 -0.475 0.000 0.984 440 Y CA -1.234 56.773 58.100 -0.156 0.000 1.058 440 Y CB 1.611 39.983 38.460 -0.148 0.000 1.220 440 Y HN 0.393 nan 8.280 nan 0.000 0.455 441 H N 1.573 120.664 119.070 0.035 0.000 3.123 441 H HA 0.526 5.082 4.556 0.000 0.000 0.346 441 H C -1.442 173.824 175.328 -0.102 0.000 1.138 441 H CA -1.079 54.925 56.048 -0.073 0.000 1.273 441 H CB 1.654 31.341 29.762 -0.126 0.000 1.926 441 H HN 0.896 nan 8.280 nan 0.000 0.524 442 N N 0.173 118.818 118.700 -0.091 0.000 3.356 442 N HA 0.172 4.912 4.740 0.000 0.000 0.246 442 N C -1.448 173.904 175.510 -0.263 0.000 1.480 442 N CA -0.981 51.962 53.050 -0.178 0.000 0.877 442 N CB 0.590 39.080 38.487 0.004 0.000 1.431 442 N HN 0.299 nan 8.380 nan 0.000 0.500 443 F N -0.481 119.507 119.950 0.064 0.000 2.668 443 F HA 0.352 4.879 4.527 0.000 0.000 0.297 443 F C 0.386 176.226 175.800 0.067 0.000 1.124 443 F CA -0.367 57.673 58.000 0.067 0.000 1.353 443 F CB 0.034 39.071 39.000 0.061 0.000 0.992 443 F HN 0.189 nan 8.300 nan 0.000 0.524 444 Q N 1.412 121.313 119.800 0.169 0.000 2.314 444 Q HA 0.383 4.723 4.340 0.000 0.000 0.258 444 Q C 0.197 176.264 176.000 0.111 0.000 0.954 444 Q CA -0.139 55.738 55.803 0.123 0.000 0.890 444 Q CB 1.119 29.900 28.738 0.072 0.000 1.210 444 Q HN 0.144 nan 8.270 nan 0.000 0.410 445 R N 1.731 122.293 120.500 0.103 0.000 2.912 445 R HA 0.391 4.731 4.340 0.000 0.000 0.262 445 R C -0.432 175.910 176.300 0.070 0.000 1.057 445 R CA -0.704 55.448 56.100 0.087 0.000 0.981 445 R CB 0.965 31.321 30.300 0.093 0.000 1.201 445 R HN 0.701 nan 8.270 nan 0.000 0.484 446 D N -0.292 120.142 120.400 0.056 0.000 3.395 446 D HA -0.179 4.461 4.640 0.000 0.000 0.238 446 D C 0.342 176.674 176.300 0.053 0.000 1.741 446 D CA 2.131 56.158 54.000 0.046 0.000 1.135 446 D CB -0.934 39.892 40.800 0.045 0.000 0.767 446 D HN 0.900 nan 8.370 nan 0.000 0.934 447 G N -1.636 107.195 108.800 0.052 0.000 2.675 447 G HA2 0.213 4.173 3.960 0.000 0.000 0.686 447 G HA3 0.213 4.173 3.960 0.000 0.000 0.686 447 G C -0.311 174.628 174.900 0.065 0.000 1.215 447 G CA -0.054 45.084 45.100 0.063 0.000 0.777 447 G HN 0.809 nan 8.290 nan 0.000 0.638 448 M N 1.050 120.697 119.600 0.079 0.000 2.252 448 M HA 0.526 5.006 4.480 0.000 0.000 0.333 448 M C 1.083 177.466 176.300 0.139 0.000 1.111 448 M CA 1.189 56.547 55.300 0.096 0.000 1.140 448 M CB -0.164 32.495 32.600 0.099 0.000 1.538 448 M HN 1.647 nan 8.290 nan 0.000 0.448 449 H N 0.540 119.622 119.070 0.019 0.000 2.770 449 H HA -0.162 4.394 4.556 0.000 0.000 0.309 449 H C -0.867 174.457 175.328 -0.007 0.000 1.206 449 H CA 0.890 56.944 56.048 0.009 0.000 1.147 449 H CB -0.824 28.946 29.762 0.014 0.000 1.422 449 H HN 0.617 nan 8.280 nan 0.000 0.420 450 R N 0.873 121.334 120.500 -0.064 0.000 2.389 450 R HA 0.190 4.530 4.340 0.000 0.000 0.295 450 R C 0.943 177.178 176.300 -0.108 0.000 1.075 450 R CA 0.167 56.234 56.100 -0.055 0.000 1.005 450 R CB 0.333 30.620 30.300 -0.022 0.000 0.987 450 R HN 0.438 nan 8.270 nan 0.000 0.452 451 M N 2.175 121.725 119.600 -0.084 0.000 2.999 451 M HA 0.260 4.740 4.480 0.000 0.000 0.246 451 M C 0.899 177.166 176.300 -0.054 0.000 1.478 451 M CA 0.681 55.932 55.300 -0.082 0.000 1.243 451 M CB -0.530 32.033 32.600 -0.061 0.000 1.213 451 M HN 0.753 nan 8.290 nan 0.000 0.564 452 G N 3.252 112.027 108.800 -0.042 0.000 2.138 452 G HA2 0.140 4.101 3.960 0.000 0.000 0.256 452 G HA3 0.140 4.101 3.960 0.000 0.000 0.256 452 G C -0.103 174.784 174.900 -0.021 0.000 1.141 452 G CA -0.083 45.001 45.100 -0.027 0.000 0.967 452 G HN 0.368 nan 8.290 nan 0.000 0.435 453 I N 3.140 123.697 120.570 -0.023 0.000 2.268 453 I HA 0.059 4.229 4.170 0.000 0.000 0.290 453 I C -0.213 175.901 176.117 -0.004 0.000 1.125 453 I CA -0.633 60.658 61.300 -0.014 0.000 1.236 453 I CB 0.277 38.267 38.000 -0.017 0.000 1.469 453 I HN 0.378 nan 8.210 nan 0.000 0.512 454 D N 3.137 123.541 120.400 0.008 0.000 2.472 454 D HA -0.011 4.629 4.640 0.000 0.000 0.237 454 D C 1.471 177.784 176.300 0.020 0.000 1.141 454 D CA 0.569 54.579 54.000 0.017 0.000 0.875 454 D CB 1.023 41.843 40.800 0.034 0.000 1.192 454 D HN 0.568 nan 8.370 nan 0.000 0.450 455 T N -1.130 113.435 114.554 0.018 0.000 3.001 455 T HA 0.033 4.383 4.350 0.000 0.000 0.251 455 T C 0.631 175.352 174.700 0.034 0.000 1.040 455 T CA -0.482 61.630 62.100 0.021 0.000 0.985 455 T CB -0.341 68.531 68.868 0.007 0.000 1.011 455 T HN 0.355 nan 8.240 nan 0.000 0.509 456 N N 2.990 121.714 118.700 0.040 0.000 2.411 456 N HA 0.069 4.809 4.740 0.000 0.000 0.265 456 N C -1.494 174.072 175.510 0.093 0.000 1.266 456 N CA -1.200 51.885 53.050 0.059 0.000 0.889 456 N CB 0.916 39.435 38.487 0.054 0.000 1.069 456 N HN 0.014 nan 8.380 nan 0.000 0.476 457 P HA -0.136 nan 4.420 nan 0.000 0.218 457 P C -0.551 176.850 177.300 0.168 0.000 1.146 457 P CA 0.992 64.158 63.100 0.110 0.000 0.820 457 P CB 0.203 31.960 31.700 0.095 0.000 0.778 458 A N 0.218 123.146 122.820 0.180 0.000 2.320 458 A HA 0.487 4.807 4.320 0.000 0.000 0.334 458 A C 0.439 178.235 177.584 0.354 0.000 1.147 458 A CA -0.604 51.568 52.037 0.226 0.000 0.820 458 A CB 0.331 19.247 19.000 -0.141 0.000 1.218 458 A HN 0.261 nan 8.150 nan 0.000 0.482 459 N N -0.616 118.377 118.700 0.489 0.000 2.299 459 N HA 0.326 5.066 4.740 0.000 0.000 0.246 459 N C -0.568 175.197 175.510 0.424 0.000 1.254 459 N CA -0.402 52.938 53.050 0.484 0.000 0.879 459 N CB 0.287 38.959 38.487 0.309 0.000 1.214 459 N HN 0.727 nan 8.380 nan 0.000 0.510 460 Y N -0.558 119.683 120.300 -0.099 0.000 2.805 460 Y HA 0.796 5.346 4.550 0.000 0.000 0.323 460 Y C -1.286 173.971 175.900 -1.071 0.000 1.279 460 Y CA -1.298 56.525 58.100 -0.462 0.000 1.103 460 Y CB 1.106 39.441 38.460 -0.207 0.000 1.324 460 Y HN 0.068 nan 8.280 nan 0.000 0.498 461 E N -0.475 119.262 120.200 -0.771 0.000 2.935 461 E HA 0.370 4.720 4.350 0.000 0.000 0.321 461 E C -3.451 172.977 176.600 -0.287 0.000 1.070 461 E CA -1.419 54.550 56.400 -0.718 0.000 0.882 461 E CB 0.472 29.554 29.700 -1.030 0.000 1.224 461 E HN 0.550 nan 8.360 nan 0.000 0.445 462 P HA 0.382 nan 4.420 nan 0.000 0.275 462 P C -1.171 175.982 177.300 -0.244 0.000 1.227 462 P CA -0.295 62.686 63.100 -0.199 0.000 0.781 462 P CB 0.408 32.048 31.700 -0.100 0.000 0.906 463 N N -1.271 117.207 118.700 -0.372 0.000 2.249 463 N HA 0.334 5.074 4.740 0.000 0.000 0.296 463 N C 0.394 175.798 175.510 -0.177 0.000 1.051 463 N CA -0.734 52.043 53.050 -0.455 0.000 0.815 463 N CB 1.734 39.585 38.487 -1.060 0.000 1.487 463 N HN 0.168 nan 8.380 nan 0.000 0.475 464 S N 2.422 118.094 115.700 -0.048 0.000 2.456 464 S HA -0.087 4.383 4.470 0.000 0.000 0.224 464 S C 1.645 176.262 174.600 0.029 0.000 1.035 464 S CA 0.364 58.566 58.200 0.002 0.000 0.940 464 S CB -0.826 62.391 63.200 0.029 0.000 0.799 464 S HN 0.729 nan 8.310 nan 0.000 0.508 465 I N 0.007 120.603 120.570 0.044 0.000 2.850 465 I HA 0.120 4.290 4.170 0.000 0.000 0.266 465 I C 1.164 177.321 176.117 0.066 0.000 1.257 465 I CA 1.572 62.914 61.300 0.070 0.000 1.465 465 I CB -0.553 37.517 38.000 0.117 0.000 1.091 465 I HN 0.306 nan 8.210 nan 0.000 0.467 466 N N 0.562 119.298 118.700 0.060 0.000 2.451 466 N HA 0.098 4.838 4.740 0.000 0.000 0.271 466 N C -0.384 175.245 175.510 0.198 0.000 1.410 466 N CA -0.138 52.980 53.050 0.114 0.000 0.884 466 N CB 0.151 38.711 38.487 0.121 0.000 1.332 466 N HN 0.187 nan 8.380 nan 0.000 0.498 467 D N 0.006 120.494 120.400 0.147 0.000 3.012 467 D HA -0.242 4.399 4.640 0.000 0.000 0.222 467 D C -0.031 176.312 176.300 0.072 0.000 1.167 467 D CA 1.259 55.374 54.000 0.192 0.000 0.854 467 D CB -1.402 39.642 40.800 0.407 0.000 1.107 467 D HN 0.605 nan 8.370 nan 0.000 0.421 468 N N -2.196 116.500 118.700 -0.008 0.000 2.828 468 N HA -0.233 4.508 4.740 0.000 0.000 0.248 468 N C -0.862 174.575 175.510 -0.122 0.000 1.044 468 N CA 1.399 54.376 53.050 -0.121 0.000 0.851 468 N CB -0.848 37.508 38.487 -0.219 0.000 1.136 468 N HN 0.515 nan 8.380 nan 0.000 0.572 469 W N 0.636 121.975 121.300 0.066 0.000 2.313 469 W HA 0.434 5.094 4.660 0.000 0.000 0.328 469 W C -1.759 174.769 176.519 0.015 0.000 1.197 469 W CA -1.645 55.722 57.345 0.036 0.000 1.235 469 W CB 0.218 29.657 29.460 -0.035 0.000 1.158 469 W HN -0.039 nan 8.180 nan 0.000 0.578 470 P HA 0.071 nan 4.420 nan 0.000 0.269 470 P C -0.275 177.050 177.300 0.040 0.000 1.209 470 P CA -0.077 63.100 63.100 0.127 0.000 0.776 470 P CB 0.563 32.228 31.700 -0.058 0.000 0.876 471 R N 1.846 122.243 120.500 -0.172 0.000 2.500 471 R HA 0.240 4.580 4.340 0.000 0.000 0.277 471 R C 0.798 177.028 176.300 -0.116 0.000 1.026 471 R CA -0.641 55.252 56.100 -0.345 0.000 1.058 471 R CB 0.684 30.492 30.300 -0.820 0.000 1.078 471 R HN 0.575 nan 8.270 nan 0.000 0.509 472 E N 0.893 121.048 120.200 -0.075 0.000 2.435 472 E HA 0.085 4.435 4.350 0.000 0.000 0.256 472 E C -0.525 176.057 176.600 -0.031 0.000 1.245 472 E CA 0.078 56.468 56.400 -0.017 0.000 0.989 472 E CB 0.272 29.966 29.700 -0.010 0.000 0.983 472 E HN 0.323 nan 8.360 nan 0.000 0.480 473 T N 1.755 116.315 114.554 0.009 0.000 2.991 473 T HA 0.341 4.691 4.350 0.000 0.000 0.303 473 T C -2.513 172.200 174.700 0.021 0.000 1.015 473 T CA -1.276 60.834 62.100 0.016 0.000 1.007 473 T CB 1.670 70.562 68.868 0.041 0.000 1.034 473 T HN 0.336 nan 8.240 nan 0.000 0.446 474 P HA 0.370 nan 4.420 nan 0.000 0.274 474 P C -2.661 174.645 177.300 0.010 0.000 1.246 474 P CA -1.584 61.521 63.100 0.009 0.000 0.795 474 P CB -0.380 31.320 31.700 0.001 0.000 1.006 475 P HA 0.340 nan 4.420 nan 0.000 0.276 475 P C -0.219 177.074 177.300 -0.012 0.000 1.230 475 P CA 0.302 63.394 63.100 -0.014 0.000 0.776 475 P CB 0.696 32.375 31.700 -0.036 0.000 0.888 476 G N 2.723 111.515 108.800 -0.012 0.000 2.660 476 G HA2 0.453 4.413 3.960 0.000 0.000 0.290 476 G HA3 0.453 4.413 3.960 0.000 0.000 0.290 476 G C -2.148 172.748 174.900 -0.007 0.000 1.432 476 G CA -0.904 44.193 45.100 -0.005 0.000 0.807 476 G HN 0.181 nan 8.290 nan 0.000 0.485 477 P HA -0.025 nan 4.420 nan 0.000 0.218 477 P C 0.279 177.580 177.300 0.003 0.000 1.148 477 P CA 1.260 64.359 63.100 -0.002 0.000 0.822 477 P CB 0.432 32.133 31.700 0.002 0.000 0.784 478 K N -1.666 118.739 120.400 0.008 0.000 2.543 478 K HA 0.367 4.688 4.320 0.000 0.000 0.255 478 K C -0.541 176.071 176.600 0.020 0.000 0.934 478 K CA -0.758 55.537 56.287 0.014 0.000 0.810 478 K CB 1.245 33.754 32.500 0.014 0.000 1.315 478 K HN -0.418 nan 8.250 nan 0.000 0.433 479 R N -0.154 120.362 120.500 0.027 0.000 3.651 479 R HA -0.131 4.209 4.340 0.000 0.000 0.292 479 R C -0.300 176.024 176.300 0.039 0.000 1.161 479 R CA 1.005 57.127 56.100 0.036 0.000 0.787 479 R CB -2.234 28.086 30.300 0.034 0.000 1.249 479 R HN 0.798 nan 8.270 nan 0.000 0.476 480 G N -1.146 107.674 108.800 0.033 0.000 2.476 480 G HA2 0.573 4.533 3.960 0.000 0.000 0.286 480 G HA3 0.573 4.533 3.960 0.000 0.000 0.286 480 G C 0.588 175.519 174.900 0.050 0.000 1.177 480 G CA -0.095 45.022 45.100 0.029 0.000 0.870 480 G HN 0.330 nan 8.290 nan 0.000 0.528 481 G N -1.109 107.723 108.800 0.053 0.000 2.684 481 G HA2 0.395 4.355 3.960 0.000 0.000 0.255 481 G HA3 0.395 4.355 3.960 0.000 0.000 0.255 481 G C -0.809 174.158 174.900 0.112 0.000 1.219 481 G CA -0.569 44.584 45.100 0.090 0.000 0.901 481 G HN 0.514 nan 8.290 nan 0.000 0.548 482 F N 0.110 120.074 119.950 0.023 0.000 2.415 482 F HA 0.519 5.046 4.527 0.000 0.000 0.348 482 F C 0.271 176.087 175.800 0.027 0.000 1.119 482 F CA -0.862 57.151 58.000 0.021 0.000 1.069 482 F CB 1.360 40.374 39.000 0.023 0.000 1.124 482 F HN 0.556 nan 8.300 nan 0.000 0.472 483 E N 4.284 124.320 120.200 -0.274 0.000 2.266 483 E HA 0.440 4.790 4.350 0.000 0.000 0.268 483 E C -1.472 174.955 176.600 -0.289 0.000 0.879 483 E CA -0.862 55.471 56.400 -0.112 0.000 0.762 483 E CB 1.821 31.476 29.700 -0.075 0.000 1.199 483 E HN 0.561 nan 8.360 nan 0.000 0.422 484 S N 2.401 118.116 115.700 0.026 0.000 2.562 484 S HA 0.090 4.560 4.470 0.000 0.000 0.275 484 S C -0.848 173.781 174.600 0.048 0.000 1.281 484 S CA -0.541 57.712 58.200 0.088 0.000 1.045 484 S CB 0.266 63.611 63.200 0.240 0.000 0.962 484 S HN 0.531 nan 8.310 nan 0.000 0.503 485 Y N 3.210 123.469 120.300 -0.068 0.000 2.729 485 Y HA -0.063 4.487 4.550 0.000 0.000 0.331 485 Y C 1.147 177.046 175.900 -0.001 0.000 1.208 485 Y CA -0.016 58.055 58.100 -0.048 0.000 1.521 485 Y CB 0.051 38.484 38.460 -0.045 0.000 1.233 485 Y HN 0.585 nan 8.280 nan 0.000 0.539 486 Q N 5.024 124.509 119.800 -0.524 0.000 2.383 486 Q HA -0.088 4.252 4.340 0.000 0.000 0.210 486 Q C 0.078 175.788 176.000 -0.483 0.000 0.891 486 Q CA 0.197 55.760 55.803 -0.400 0.000 0.985 486 Q CB -0.583 27.979 28.738 -0.293 0.000 1.409 486 Q HN 0.697 nan 8.270 nan 0.000 0.391 487 E N 1.916 121.882 120.200 -0.391 0.000 2.608 487 E HA -0.091 4.259 4.350 0.000 0.000 0.259 487 E C -0.229 176.340 176.600 -0.051 0.000 0.951 487 E CA -0.025 56.304 56.400 -0.119 0.000 0.945 487 E CB 0.538 30.322 29.700 0.140 0.000 0.916 487 E HN 0.214 nan 8.360 nan 0.000 0.477 488 R N 3.256 123.745 120.500 -0.018 0.000 2.347 488 R HA 0.202 4.543 4.340 0.000 0.000 0.304 488 R C -1.231 175.090 176.300 0.035 0.000 1.072 488 R CA -0.365 55.736 56.100 0.002 0.000 0.980 488 R CB 0.841 31.147 30.300 0.009 0.000 0.986 488 R HN 0.276 nan 8.270 nan 0.000 0.448 489 V N 4.760 124.690 119.914 0.028 0.000 2.417 489 V HA 0.353 4.473 4.120 0.000 0.000 0.291 489 V C -0.449 175.661 176.094 0.027 0.000 1.024 489 V CA -0.421 61.900 62.300 0.036 0.000 0.861 489 V CB 1.584 33.427 31.823 0.034 0.000 0.985 489 V HN 0.859 nan 8.190 nan 0.000 0.436 490 E N 2.459 122.677 120.200 0.030 0.000 2.290 490 E HA 0.741 5.091 4.350 0.000 0.000 0.274 490 E C -0.217 176.393 176.600 0.017 0.000 0.889 490 E CA -0.357 56.054 56.400 0.020 0.000 0.760 490 E CB 2.353 32.064 29.700 0.018 0.000 1.206 490 E HN 1.006 nan 8.360 nan 0.000 0.419 491 G N 2.186 110.991 108.800 0.009 0.000 2.350 491 G HA2 0.002 3.962 3.960 0.000 0.000 0.305 491 G HA3 0.002 3.962 3.960 0.000 0.000 0.305 491 G C -1.433 173.466 174.900 -0.000 0.000 1.479 491 G CA -1.109 43.994 45.100 0.004 0.000 0.949 491 G HN 0.341 nan 8.290 nan 0.000 0.651 492 N N 0.163 118.860 118.700 -0.005 0.000 2.483 492 N HA 0.335 5.075 4.740 0.000 0.000 0.269 492 N C 0.097 175.601 175.510 -0.010 0.000 1.209 492 N CA -0.134 52.912 53.050 -0.007 0.000 0.969 492 N CB 0.914 39.396 38.487 -0.009 0.000 1.173 492 N HN 0.507 nan 8.380 nan 0.000 0.475 493 K N 0.987 121.381 120.400 -0.010 0.000 2.336 493 K HA 0.233 4.553 4.320 0.000 0.000 0.290 493 K C -0.682 175.907 176.600 -0.018 0.000 1.067 493 K CA -0.189 56.090 56.287 -0.014 0.000 0.962 493 K CB -0.065 32.427 32.500 -0.013 0.000 1.008 493 K HN 0.393 nan 8.250 nan 0.000 0.467 494 V N 0.459 120.360 119.914 -0.023 0.000 3.012 494 V HA 0.478 4.598 4.120 0.000 0.000 0.307 494 V C -0.862 175.211 176.094 -0.034 0.000 1.166 494 V CA -1.324 60.960 62.300 -0.027 0.000 0.974 494 V CB 1.979 33.787 31.823 -0.026 0.000 1.040 494 V HN 0.605 nan 8.190 nan 0.000 0.428 495 R N 2.154 122.634 120.500 -0.034 0.000 2.233 495 R HA 0.670 5.010 4.340 0.000 0.000 0.334 495 R C -0.525 175.751 176.300 -0.041 0.000 1.037 495 R CA -0.119 55.958 56.100 -0.040 0.000 0.920 495 R CB 0.896 31.175 30.300 -0.035 0.000 1.137 495 R HN 0.935 nan 8.270 nan 0.000 0.492 496 E N 2.153 122.321 120.200 -0.054 0.000 2.335 496 E HA 0.217 4.567 4.350 0.000 0.000 0.280 496 E C -1.330 175.214 176.600 -0.093 0.000 0.918 496 E CA -1.001 55.364 56.400 -0.057 0.000 0.765 496 E CB 1.496 31.167 29.700 -0.050 0.000 1.218 496 E HN 0.152 nan 8.360 nan 0.000 0.425 497 R N 1.636 122.086 120.500 -0.083 0.000 2.438 497 R HA 0.216 4.557 4.340 0.000 0.000 0.287 497 R C -0.583 175.614 176.300 -0.171 0.000 1.077 497 R CA 0.098 56.116 56.100 -0.137 0.000 1.034 497 R CB 1.161 31.435 30.300 -0.043 0.000 0.993 497 R HN 0.364 nan 8.270 nan 0.000 0.459 498 S N 5.639 121.121 115.700 -0.363 0.000 2.533 498 S HA 0.152 4.623 4.470 0.000 0.000 0.282 498 S C -1.387 173.181 174.600 -0.055 0.000 1.304 498 S CA -1.306 56.743 58.200 -0.251 0.000 1.063 498 S CB 0.714 63.680 63.200 -0.391 0.000 0.881 498 S HN 0.603 nan 8.310 nan 0.000 0.493 499 P HA -0.134 nan 4.420 nan 0.000 0.218 499 P C 1.475 178.857 177.300 0.135 0.000 1.148 499 P CA 1.352 64.491 63.100 0.065 0.000 0.822 499 P CB -0.375 31.349 31.700 0.041 0.000 0.784 500 S N -1.652 114.172 115.700 0.206 0.000 2.493 500 S HA -0.115 4.355 4.470 0.000 0.000 0.243 500 S C 1.411 176.233 174.600 0.371 0.000 0.991 500 S CA 0.723 59.090 58.200 0.278 0.000 0.957 500 S CB -1.335 62.062 63.200 0.328 0.000 0.756 500 S HN -0.050 nan 8.310 nan 0.000 0.521 501 F N 1.728 121.698 119.950 0.034 0.000 2.727 501 F HA 0.428 4.955 4.527 0.000 0.000 0.302 501 F C 2.230 178.026 175.800 -0.007 0.000 1.097 501 F CA -0.824 57.197 58.000 0.035 0.000 1.330 501 F CB -0.671 38.367 39.000 0.062 0.000 1.084 501 F HN 0.357 nan 8.300 nan 0.000 0.578 502 G N -0.801 108.045 108.800 0.077 0.000 2.776 502 G HA2 -0.111 3.849 3.960 0.000 0.000 0.209 502 G HA3 -0.111 3.849 3.960 0.000 0.000 0.209 502 G C 0.603 175.049 174.900 -0.757 0.000 1.145 502 G CA 0.151 45.126 45.100 -0.208 0.000 0.791 502 G HN 0.087 nan 8.290 nan 0.000 0.530 503 E N 0.255 120.146 120.200 -0.516 0.000 2.081 503 E HA 0.282 4.632 4.350 0.000 0.000 0.276 503 E C -0.439 175.887 176.600 -0.456 0.000 0.950 503 E CA -0.725 55.378 56.400 -0.495 0.000 0.776 503 E CB 0.907 30.517 29.700 -0.149 0.000 1.094 503 E HN 0.352 nan 8.360 nan 0.000 0.402 504 Y N 2.934 123.053 120.300 -0.301 0.000 2.458 504 Y HA 0.126 4.676 4.550 0.000 0.000 0.256 504 Y C 0.730 176.343 175.900 -0.477 0.000 1.159 504 Y CA -0.166 57.639 58.100 -0.490 0.000 1.261 504 Y CB 0.141 38.174 38.460 -0.711 0.000 1.119 504 Y HN 0.479 nan 8.280 nan 0.000 0.524 505 Y N -1.303 119.082 120.300 0.141 0.000 2.581 505 Y HA 0.049 4.599 4.550 0.000 0.000 0.271 505 Y C 2.425 178.411 175.900 0.144 0.000 1.100 505 Y CA 0.341 58.524 58.100 0.139 0.000 1.281 505 Y CB -0.342 38.188 38.460 0.117 0.000 1.237 505 Y HN 0.077 nan 8.280 nan 0.000 0.514 506 S N -1.080 114.796 115.700 0.294 0.000 2.461 506 S HA -0.131 4.339 4.470 0.000 0.000 0.228 506 S C 1.380 176.132 174.600 0.253 0.000 1.005 506 S CA 1.138 59.489 58.200 0.252 0.000 0.942 506 S CB -0.457 62.880 63.200 0.228 0.000 0.776 506 S HN 0.401 nan 8.310 nan 0.000 0.514 507 H N 2.821 121.943 119.070 0.087 0.000 2.363 507 H HA 0.195 4.751 4.556 0.000 0.000 0.301 507 H C -0.678 174.731 175.328 0.135 0.000 1.074 507 H CA 1.341 57.424 56.048 0.058 0.000 1.354 507 H CB -1.559 28.172 29.762 -0.053 0.000 1.397 507 H HN 0.387 nan 8.280 nan 0.000 0.516 508 P HA -0.173 nan 4.420 nan 0.000 0.215 508 P C 1.686 179.192 177.300 0.343 0.000 1.157 508 P CA 1.475 64.743 63.100 0.280 0.000 0.874 508 P CB 0.168 32.019 31.700 0.251 0.000 0.790 509 R N -0.391 120.271 120.500 0.270 0.000 2.070 509 R HA -0.136 4.204 4.340 0.000 0.000 0.233 509 R C 2.214 178.667 176.300 0.255 0.000 1.137 509 R CA 1.383 57.628 56.100 0.242 0.000 0.945 509 R CB -1.356 29.049 30.300 0.174 0.000 0.845 509 R HN 0.110 nan 8.270 nan 0.000 0.430 510 L N 0.752 122.082 121.223 0.178 0.000 2.021 510 L HA -0.234 4.106 4.340 0.000 0.000 0.215 510 L C 2.064 179.027 176.870 0.154 0.000 1.074 510 L CA 1.967 56.875 54.840 0.112 0.000 0.760 510 L CB -1.014 41.039 42.059 -0.009 0.000 0.889 510 L HN 0.203 nan 8.230 nan 0.000 0.433 511 F N -0.528 119.473 119.950 0.085 0.000 2.046 511 F HA -0.280 4.247 4.527 0.000 0.000 0.297 511 F C 2.397 178.286 175.800 0.148 0.000 1.123 511 F CA 2.375 60.434 58.000 0.098 0.000 1.199 511 F CB -0.824 38.245 39.000 0.116 0.000 0.972 511 F HN 0.434 nan 8.300 nan 0.000 0.474 512 W N 1.586 122.911 121.300 0.042 0.000 2.304 512 W HA -0.278 4.382 4.660 0.000 0.000 0.315 512 W C 1.907 178.346 176.519 -0.133 0.000 1.233 512 W CA 1.926 59.231 57.345 -0.066 0.000 1.261 512 W CB -0.936 28.571 29.460 0.078 0.000 1.150 512 W HN 0.141 nan 8.180 nan 0.000 0.494 513 L N 1.678 122.967 121.223 0.109 0.000 2.261 513 L HA -0.197 4.143 4.340 0.000 0.000 0.216 513 L C 2.150 178.910 176.870 -0.183 0.000 1.114 513 L CA 1.811 56.640 54.840 -0.018 0.000 0.777 513 L CB -0.717 41.407 42.059 0.109 0.000 0.910 513 L HN 0.062 nan 8.230 nan 0.000 0.440 514 S N -2.065 113.496 115.700 -0.233 0.000 2.573 514 S HA 0.191 4.661 4.470 0.000 0.000 0.244 514 S C 0.381 174.768 174.600 -0.356 0.000 0.984 514 S CA -0.644 57.411 58.200 -0.241 0.000 1.001 514 S CB 0.188 63.290 63.200 -0.164 0.000 0.788 514 S HN 0.151 nan 8.310 nan 0.000 0.456 515 Q N 2.922 122.434 119.800 -0.480 0.000 2.293 515 Q HA 0.337 4.677 4.340 0.000 0.000 0.261 515 Q C -0.053 175.662 176.000 -0.474 0.000 0.960 515 Q CA -0.159 55.327 55.803 -0.528 0.000 0.882 515 Q CB 1.712 30.047 28.738 -0.672 0.000 1.275 515 Q HN 0.568 nan 8.270 nan 0.000 0.445 516 T N -0.313 113.983 114.554 -0.430 0.000 2.928 516 T HA 0.109 4.459 4.350 0.000 0.000 0.305 516 T C -1.663 172.798 174.700 -0.398 0.000 1.035 516 T CA -1.127 60.733 62.100 -0.400 0.000 1.145 516 T CB 0.533 69.122 68.868 -0.465 0.000 0.963 516 T HN 0.242 nan 8.240 nan 0.000 0.545 517 P HA -0.197 nan 4.420 nan 0.000 0.219 517 P C 1.152 178.362 177.300 -0.151 0.000 1.153 517 P CA 1.492 64.476 63.100 -0.193 0.000 0.865 517 P CB -0.222 31.428 31.700 -0.084 0.000 0.788 518 F N -0.433 119.393 119.950 -0.207 0.000 2.293 518 F HA 0.085 4.612 4.527 0.000 0.000 0.297 518 F C 1.897 177.453 175.800 -0.406 0.000 1.089 518 F CA 0.635 58.465 58.000 -0.283 0.000 1.377 518 F CB -0.929 37.936 39.000 -0.225 0.000 1.051 518 F HN -0.143 nan 8.300 nan 0.000 0.511 519 E N 0.664 120.538 120.200 -0.544 0.000 2.110 519 E HA -0.214 4.136 4.350 0.000 0.000 0.193 519 E C 2.198 178.676 176.600 -0.204 0.000 0.988 519 E CA 1.614 57.827 56.400 -0.313 0.000 0.804 519 E CB -0.167 29.311 29.700 -0.370 0.000 0.745 519 E HN 0.649 nan 8.360 nan 0.000 0.458 520 Q N 0.036 119.632 119.800 -0.339 0.000 2.119 520 Q HA -0.157 4.184 4.340 0.000 0.000 0.201 520 Q C 2.219 178.205 176.000 -0.024 0.000 0.972 520 Q CA 0.802 56.381 55.803 -0.373 0.000 0.847 520 Q CB -0.131 28.126 28.738 -0.801 0.000 0.903 520 Q HN -0.019 nan 8.270 nan 0.000 0.433 521 R N 0.862 121.330 120.500 -0.053 0.000 2.091 521 R HA -0.146 4.194 4.340 0.000 0.000 0.238 521 R C 1.664 178.052 176.300 0.146 0.000 1.136 521 R CA 1.849 57.972 56.100 0.038 0.000 0.959 521 R CB -0.684 29.590 30.300 -0.043 0.000 0.856 521 R HN 0.515 nan 8.270 nan 0.000 0.437 522 H N -1.010 118.150 119.070 0.150 0.000 2.352 522 H HA -0.077 4.479 4.556 0.000 0.000 0.299 522 H C 2.067 177.508 175.328 0.188 0.000 1.097 522 H CA 1.469 57.607 56.048 0.149 0.000 1.311 522 H CB -0.059 29.783 29.762 0.134 0.000 1.377 522 H HN 0.147 nan 8.280 nan 0.000 0.504 523 I N 0.035 120.820 120.570 0.360 0.000 2.179 523 I HA -0.259 3.911 4.170 0.000 0.000 0.242 523 I C 2.253 178.682 176.117 0.520 0.000 1.088 523 I CA 0.828 62.393 61.300 0.441 0.000 1.357 523 I CB -0.165 38.170 38.000 0.558 0.000 1.051 523 I HN 0.089 nan 8.210 nan 0.000 0.409 524 V N 0.766 120.958 119.914 0.463 0.000 2.453 524 V HA -0.322 3.799 4.120 0.000 0.000 0.252 524 V C 1.954 178.242 176.094 0.322 0.000 1.068 524 V CA 1.976 64.501 62.300 0.375 0.000 1.070 524 V CB -0.685 31.311 31.823 0.288 0.000 0.664 524 V HN 0.436 nan 8.190 nan 0.000 0.461 525 D N 0.203 120.777 120.400 0.289 0.000 2.162 525 D HA -0.041 4.599 4.640 0.000 0.000 0.203 525 D C 2.210 178.658 176.300 0.247 0.000 0.967 525 D CA 1.404 55.548 54.000 0.241 0.000 0.840 525 D CB -0.474 40.452 40.800 0.211 0.000 0.972 525 D HN 0.458 nan 8.370 nan 0.000 0.482 526 G N 0.313 109.250 108.800 0.230 0.000 2.459 526 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 526 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 526 G C 1.463 176.448 174.900 0.141 0.000 1.183 526 G CA 0.277 45.469 45.100 0.154 0.000 0.776 526 G HN 0.171 nan 8.290 nan 0.000 0.552 527 F N 1.714 121.763 119.950 0.165 0.000 2.171 527 F HA -0.054 4.473 4.527 0.000 0.000 0.300 527 F C 3.107 178.970 175.800 0.105 0.000 1.090 527 F CA 1.561 59.633 58.000 0.120 0.000 1.293 527 F CB -0.074 38.989 39.000 0.105 0.000 1.013 527 F HN 0.097 nan 8.300 nan 0.000 0.486 528 S N -0.361 115.529 115.700 0.317 0.000 2.377 528 S HA -0.150 4.320 4.470 0.000 0.000 0.223 528 S C 1.875 176.592 174.600 0.195 0.000 1.030 528 S CA 0.854 59.187 58.200 0.221 0.000 0.970 528 S CB -0.743 62.578 63.200 0.202 0.000 0.830 528 S HN 0.416 nan 8.310 nan 0.000 0.473 529 F N 2.722 122.721 119.950 0.082 0.000 2.102 529 F HA -0.126 4.401 4.527 0.000 0.000 0.298 529 F C 2.433 178.252 175.800 0.032 0.000 1.105 529 F CA 1.473 59.501 58.000 0.048 0.000 1.239 529 F CB -0.134 38.889 39.000 0.037 0.000 0.991 529 F HN 0.115 nan 8.300 nan 0.000 0.474 530 E N 0.757 120.931 120.200 -0.042 0.000 2.031 530 E HA -0.217 4.134 4.350 0.000 0.000 0.193 530 E C 2.333 178.844 176.600 -0.148 0.000 0.994 530 E CA 1.681 57.979 56.400 -0.169 0.000 0.800 530 E CB -0.659 29.008 29.700 -0.056 0.000 0.752 530 E HN 0.479 nan 8.360 nan 0.000 0.447 531 L N 1.653 122.857 121.223 -0.030 0.000 2.265 531 L HA -0.158 4.182 4.340 0.000 0.000 0.215 531 L C 2.709 179.541 176.870 -0.063 0.000 1.117 531 L CA 1.166 55.993 54.840 -0.020 0.000 0.782 531 L CB -0.549 41.543 42.059 0.055 0.000 0.914 531 L HN 0.148 nan 8.230 nan 0.000 0.441 532 S N -0.621 115.027 115.700 -0.087 0.000 2.447 532 S HA -0.124 4.346 4.470 0.000 0.000 0.233 532 S C 1.736 176.250 174.600 -0.144 0.000 1.006 532 S CA 0.649 58.794 58.200 -0.091 0.000 0.957 532 S CB -0.124 63.038 63.200 -0.063 0.000 0.773 532 S HN 0.392 nan 8.310 nan 0.000 0.507 533 K N 0.999 121.266 120.400 -0.221 0.000 2.374 533 K HA 0.288 4.608 4.320 0.000 0.000 0.196 533 K C -0.288 176.228 176.600 -0.140 0.000 1.023 533 K CA -0.032 56.128 56.287 -0.211 0.000 1.103 533 K CB 0.528 32.838 32.500 -0.318 0.000 0.848 533 K HN 0.273 nan 8.250 nan 0.000 0.528 534 V N 1.980 121.822 119.914 -0.120 0.000 2.470 534 V HA -0.033 4.087 4.120 0.000 0.000 0.276 534 V C 1.645 177.683 176.094 -0.093 0.000 1.040 534 V CA 0.092 62.330 62.300 -0.104 0.000 1.008 534 V CB 1.424 33.185 31.823 -0.103 0.000 0.990 534 V HN -0.060 nan 8.190 nan 0.000 0.477 535 V N 5.058 124.921 119.914 -0.085 0.000 2.407 535 V HA 0.001 4.121 4.120 0.000 0.000 0.245 535 V C 1.434 177.486 176.094 -0.069 0.000 1.041 535 V CA 1.094 63.356 62.300 -0.063 0.000 1.040 535 V CB -0.287 31.509 31.823 -0.044 0.000 0.671 535 V HN 0.748 nan 8.190 nan 0.000 0.455 536 R N 0.769 121.202 120.500 -0.111 0.000 2.343 536 R HA 0.116 4.456 4.340 0.000 0.000 0.326 536 R C -1.556 174.610 176.300 -0.224 0.000 1.055 536 R CA -1.164 54.845 56.100 -0.152 0.000 0.961 536 R CB 0.882 31.031 30.300 -0.252 0.000 0.978 536 R HN 0.257 nan 8.270 nan 0.000 0.443 537 P HA -0.198 nan 4.420 nan 0.000 0.216 537 P C 0.634 177.904 177.300 -0.049 0.000 1.153 537 P CA 1.143 64.218 63.100 -0.042 0.000 0.848 537 P CB -0.061 31.658 31.700 0.032 0.000 0.787 538 Y N -0.633 119.670 120.300 0.005 0.000 2.256 538 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 538 Y C 1.951 177.858 175.900 0.012 0.000 1.155 538 Y CA 0.786 58.890 58.100 0.008 0.000 1.203 538 Y CB -1.800 36.664 38.460 0.007 0.000 0.980 538 Y HN -0.120 nan 8.280 nan 0.000 0.530 539 I N 0.680 120.813 120.570 -0.728 0.000 2.226 539 I HA -0.266 3.904 4.170 0.000 0.000 0.245 539 I C 2.614 178.645 176.117 -0.143 0.000 1.100 539 I CA 1.596 62.666 61.300 -0.385 0.000 1.374 539 I CB -0.723 37.019 38.000 -0.430 0.000 1.057 539 I HN 0.264 nan 8.210 nan 0.000 0.413 540 R N 1.280 121.702 120.500 -0.130 0.000 2.097 540 R HA -0.208 4.132 4.340 0.000 0.000 0.236 540 R C 2.269 178.562 176.300 -0.010 0.000 1.135 540 R CA 2.135 58.206 56.100 -0.049 0.000 0.934 540 R CB -0.452 29.823 30.300 -0.041 0.000 0.846 540 R HN 0.587 nan 8.270 nan 0.000 0.431 541 E N 0.508 120.711 120.200 0.005 0.000 2.204 541 E HA -0.197 4.153 4.350 0.000 0.000 0.194 541 E C 1.965 178.589 176.600 0.040 0.000 0.989 541 E CA 0.957 57.374 56.400 0.027 0.000 0.824 541 E CB -0.228 29.499 29.700 0.045 0.000 0.756 541 E HN 0.317 nan 8.360 nan 0.000 0.477 542 R N 0.781 121.316 120.500 0.058 0.000 2.115 542 R HA -0.015 4.325 4.340 0.000 0.000 0.226 542 R C 2.428 178.766 176.300 0.065 0.000 1.100 542 R CA 0.870 57.016 56.100 0.076 0.000 0.980 542 R CB -0.099 30.264 30.300 0.104 0.000 0.875 542 R HN 0.026 nan 8.270 nan 0.000 0.445 543 V N 0.000 119.942 119.914 0.047 0.000 2.283 543 V HA -0.198 3.922 4.120 0.000 0.000 0.243 543 V C 2.212 178.319 176.094 0.023 0.000 1.039 543 V CA 1.472 63.807 62.300 0.058 0.000 1.016 543 V CB -0.266 31.603 31.823 0.077 0.000 0.650 543 V HN 0.105 nan 8.190 nan 0.000 0.449 544 V N 0.367 120.278 119.914 -0.005 0.000 2.317 544 V HA -0.398 3.722 4.120 0.000 0.000 0.251 544 V C 2.191 178.248 176.094 -0.063 0.000 1.065 544 V CA 2.664 64.929 62.300 -0.057 0.000 1.049 544 V CB -0.750 31.048 31.823 -0.041 0.000 0.651 544 V HN 0.632 nan 8.190 nan 0.000 0.450 545 D N -1.277 119.115 120.400 -0.014 0.000 2.104 545 D HA -0.191 4.449 4.640 0.000 0.000 0.194 545 D C 2.393 178.723 176.300 0.051 0.000 0.994 545 D CA 1.140 55.138 54.000 -0.003 0.000 0.830 545 D CB -0.041 40.792 40.800 0.055 0.000 0.959 545 D HN 0.364 nan 8.370 nan 0.000 0.452 546 Q N -0.066 119.812 119.800 0.130 0.000 2.084 546 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 546 Q C 2.543 178.616 176.000 0.121 0.000 0.978 546 Q CA 0.681 56.629 55.803 0.241 0.000 0.844 546 Q CB -0.404 28.459 28.738 0.208 0.000 0.898 546 Q HN 0.447 nan 8.270 nan 0.000 0.426 547 L N 0.215 121.418 121.223 -0.032 0.000 2.081 547 L HA -0.244 4.096 4.340 0.000 0.000 0.212 547 L C 2.442 179.189 176.870 -0.205 0.000 1.080 547 L CA 1.212 55.945 54.840 -0.179 0.000 0.754 547 L CB -0.732 41.123 42.059 -0.340 0.000 0.893 547 L HN 0.169 nan 8.230 nan 0.000 0.433 548 A N -0.363 122.327 122.820 -0.216 0.000 1.883 548 A HA -0.264 4.056 4.320 0.000 0.000 0.217 548 A C 1.805 179.179 177.584 -0.351 0.000 1.186 548 A CA 1.781 53.636 52.037 -0.303 0.000 0.624 548 A CB -1.016 17.771 19.000 -0.355 0.000 0.822 548 A HN 0.526 nan 8.150 nan 0.000 0.444 549 H N -0.681 118.220 119.070 -0.281 0.000 2.568 549 H HA 0.070 4.626 4.556 0.000 0.000 0.281 549 H C 1.405 176.508 175.328 -0.374 0.000 1.028 549 H CA 1.176 56.936 56.048 -0.480 0.000 1.199 549 H CB -0.151 29.006 29.762 -1.009 0.000 1.352 549 H HN 0.522 nan 8.280 nan 0.000 0.605 550 I N -1.315 119.171 120.570 -0.139 0.000 3.445 550 I HA 0.077 4.248 4.170 0.000 0.000 0.288 550 I C 0.156 176.173 176.117 -0.167 0.000 1.198 550 I CA 0.275 61.536 61.300 -0.064 0.000 1.417 550 I CB 0.813 38.789 38.000 -0.040 0.000 1.205 550 I HN 0.172 nan 8.210 nan 0.000 0.448 551 D N 0.441 120.675 120.400 -0.275 0.000 2.334 551 D HA 0.066 4.706 4.640 0.000 0.000 0.182 551 D C 0.063 176.171 176.300 -0.319 0.000 1.157 551 D CA -0.284 53.523 54.000 -0.323 0.000 0.807 551 D CB 1.128 41.560 40.800 -0.612 0.000 2.649 551 D HN -0.056 nan 8.370 nan 0.000 0.494 552 L N 2.198 123.297 121.223 -0.206 0.000 2.046 552 L HA -0.136 4.204 4.340 0.000 0.000 0.208 552 L C 2.472 179.245 176.870 -0.161 0.000 1.077 552 L CA 2.006 56.742 54.840 -0.173 0.000 0.747 552 L CB -0.315 41.675 42.059 -0.114 0.000 0.896 552 L HN 0.543 nan 8.230 nan 0.000 0.432 553 T N 0.001 114.479 114.554 -0.127 0.000 2.635 553 T HA -0.285 4.065 4.350 0.000 0.000 0.267 553 T C 1.780 176.394 174.700 -0.143 0.000 1.040 553 T CA 1.863 63.929 62.100 -0.057 0.000 1.156 553 T CB -0.533 68.393 68.868 0.097 0.000 0.863 553 T HN 0.236 nan 8.240 nan 0.000 0.430 554 L N 1.550 122.531 121.223 -0.403 0.000 1.989 554 L HA -0.022 4.318 4.340 0.000 0.000 0.211 554 L C 2.672 179.335 176.870 -0.346 0.000 1.071 554 L CA 2.139 56.639 54.840 -0.567 0.000 0.749 554 L CB -1.087 40.221 42.059 -1.252 0.000 0.890 554 L HN 0.245 nan 8.230 nan 0.000 0.431 555 A N -0.751 121.865 122.820 -0.340 0.000 1.869 555 A HA -0.357 3.963 4.320 0.000 0.000 0.218 555 A C 2.249 179.743 177.584 -0.150 0.000 1.203 555 A CA 2.412 54.303 52.037 -0.243 0.000 0.638 555 A CB -0.987 17.880 19.000 -0.222 0.000 0.831 555 A HN 0.685 nan 8.150 nan 0.000 0.450 556 Q N -0.957 118.772 119.800 -0.119 0.000 2.061 556 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 556 Q C 2.463 178.444 176.000 -0.031 0.000 0.984 556 Q CA 1.584 57.349 55.803 -0.065 0.000 0.846 556 Q CB -0.447 28.262 28.738 -0.050 0.000 0.902 556 Q HN 0.706 nan 8.270 nan 0.000 0.421 557 A N 0.136 122.946 122.820 -0.017 0.000 1.859 557 A HA -0.228 4.092 4.320 0.000 0.000 0.217 557 A C 2.314 179.916 177.584 0.030 0.000 1.198 557 A CA 1.955 54.009 52.037 0.029 0.000 0.629 557 A CB -1.117 17.927 19.000 0.074 0.000 0.830 557 A HN 0.246 nan 8.150 nan 0.000 0.446 558 V N -0.107 119.814 119.914 0.012 0.000 2.255 558 V HA -0.287 3.833 4.120 0.000 0.000 0.247 558 V C 3.089 179.194 176.094 0.018 0.000 1.051 558 V CA 2.181 64.499 62.300 0.030 0.000 1.018 558 V CB -1.491 30.322 31.823 -0.017 0.000 0.641 558 V HN 0.676 nan 8.190 nan 0.000 0.445 559 A N -0.027 122.784 122.820 -0.015 0.000 1.903 559 A HA -0.361 3.959 4.320 0.000 0.000 0.219 559 A C 2.348 179.935 177.584 0.005 0.000 1.191 559 A CA 2.644 54.673 52.037 -0.012 0.000 0.638 559 A CB -0.631 18.350 19.000 -0.032 0.000 0.823 559 A HN 0.588 nan 8.150 nan 0.000 0.451 560 K N -0.686 119.720 120.400 0.009 0.000 2.097 560 K HA -0.195 4.125 4.320 0.000 0.000 0.206 560 K C 1.520 178.137 176.600 0.029 0.000 1.049 560 K CA 1.652 57.950 56.287 0.017 0.000 0.933 560 K CB -0.209 32.303 32.500 0.020 0.000 0.717 560 K HN 0.434 nan 8.250 nan 0.000 0.442 561 N N 0.586 119.311 118.700 0.041 0.000 2.396 561 N HA -0.074 4.666 4.740 0.000 0.000 0.180 561 N C 1.264 176.802 175.510 0.048 0.000 1.028 561 N CA 0.910 53.992 53.050 0.054 0.000 0.893 561 N CB 0.099 38.634 38.487 0.080 0.000 0.967 561 N HN 0.280 nan 8.380 nan 0.000 0.440 562 L N -1.340 119.905 121.223 0.037 0.000 2.640 562 L HA 0.352 4.693 4.340 0.000 0.000 0.230 562 L C 0.629 177.511 176.870 0.019 0.000 1.123 562 L CA -0.129 54.727 54.840 0.027 0.000 0.900 562 L CB 0.017 42.090 42.059 0.023 0.000 1.146 562 L HN -0.006 nan 8.230 nan 0.000 0.484 563 G N 1.821 110.632 108.800 0.018 0.000 2.417 563 G HA2 -0.217 3.743 3.960 0.000 0.000 0.291 563 G HA3 -0.217 3.743 3.960 0.000 0.000 0.291 563 G C -0.407 174.499 174.900 0.010 0.000 1.094 563 G CA 0.031 45.139 45.100 0.014 0.000 1.146 563 G HN 0.266 nan 8.290 nan 0.000 0.519 564 I N 0.000 120.573 120.570 0.006 0.000 2.984 564 I HA 0.000 4.170 4.170 0.000 0.000 0.288 564 I CA 0.000 61.301 61.300 0.002 0.000 1.566 564 I CB 0.000 38.000 38.000 0.000 0.000 1.214 564 I HN 0.000 nan 8.210 nan 0.000 0.494