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 2c0m_1_A DATA FIRST_RESID 284 DATA SEQUENCE DKGYQFEEEN PLRDHPQPFE EGLRRLQEGD LPNAVLLFEA AVQQDPKHME DATA SEQUENCE AWQYLGTTQA ENEQELLAIS ALRRCLELKP DNQTALMALA VSFTNESLQR DATA SEQUENCE QACEILRDWL RYTPAYAHLV TPXXXXXXXX XXXXXXXXXX XXXXDSLFLE DATA SEQUENCE VKELFLAAVR LDPTSIDPDV QCGLGVLFNL SGEYDKAVDC FTAALSVRPN DATA SEQUENCE DYLLWNKLGA TLANGNQSEE AVAAYRRALE LQPGYIRSRY NLGISCINLG DATA SEQUENCE AHREAVEHFL EALNMQRKSR GPRGEGGAMS ENIWSTLRLA LSMLGQSDAY DATA SEQUENCE GAADARDLST LLTMFGLPQ 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 284 D HA 0.000 nan 4.640 nan 0.000 0.175 284 D C 0.000 176.301 176.300 0.002 0.000 2.045 284 D CA 0.000 54.008 54.000 0.014 0.000 0.868 284 D CB 0.000 40.803 40.800 0.005 0.000 0.688 285 K N -0.126 120.269 120.400 -0.008 0.000 2.361 285 K HA 0.404 4.686 4.320 -0.063 0.000 0.196 285 K C 0.493 177.085 176.600 -0.013 0.000 1.039 285 K CA 0.825 57.105 56.287 -0.011 0.000 1.001 285 K CB 0.192 32.680 32.500 -0.020 0.000 0.795 285 K HN 0.573 nan 8.250 nan 0.000 0.495 286 G N 0.552 109.339 108.800 -0.021 0.000 2.515 286 G HA2 -0.240 3.682 3.960 -0.063 0.000 0.686 286 G HA3 -0.240 3.682 3.960 -0.063 0.000 0.686 286 G C -1.649 173.229 174.900 -0.036 0.000 1.274 286 G CA -0.894 44.199 45.100 -0.012 0.000 0.874 286 G HN 0.202 nan 8.290 nan 0.000 0.631 287 Y N 1.447 121.668 120.300 -0.132 0.000 2.436 287 Y HA 0.532 5.034 4.550 -0.081 0.000 0.343 287 Y C 0.932 176.624 175.900 -0.346 0.000 1.008 287 Y CA -0.207 57.769 58.100 -0.208 0.000 1.241 287 Y CB 0.708 39.066 38.460 -0.170 0.000 1.153 287 Y HN 0.494 nan 8.280 nan 0.000 0.521 288 Q N 7.190 126.768 119.800 -0.371 0.000 2.377 288 Q HA 0.180 4.482 4.340 -0.063 0.000 0.249 288 Q C -1.120 174.889 176.000 0.015 0.000 1.005 288 Q CA -0.427 55.298 55.803 -0.130 0.000 0.912 288 Q CB 0.824 29.500 28.738 -0.104 0.000 1.223 288 Q HN 0.668 nan 8.270 nan 0.000 0.459 289 F N 1.528 121.701 119.950 0.370 0.000 2.484 289 F HA -0.025 4.462 4.527 -0.067 0.000 0.360 289 F C 1.177 177.091 175.800 0.191 0.000 1.101 289 F CA -0.474 57.736 58.000 0.350 0.000 1.251 289 F CB 0.502 39.630 39.000 0.214 0.000 1.132 289 F HN 0.450 nan 8.300 nan 0.000 0.570 290 E N 3.415 123.847 120.200 0.387 0.000 2.271 290 E HA -0.036 4.276 4.350 -0.063 0.000 0.255 290 E C -0.777 175.928 176.600 0.176 0.000 1.177 290 E CA 0.114 56.647 56.400 0.220 0.000 0.946 290 E CB -0.062 29.748 29.700 0.183 0.000 1.009 290 E HN 0.456 nan 8.360 nan 0.000 0.451 291 E N 4.305 124.591 120.200 0.142 0.000 2.344 291 E HA 0.041 4.353 4.350 -0.063 0.000 0.270 291 E C -0.594 176.049 176.600 0.071 0.000 1.021 291 E CA 0.257 56.720 56.400 0.105 0.000 0.887 291 E CB 0.396 30.152 29.700 0.094 0.000 0.997 291 E HN 0.479 nan 8.360 nan 0.000 0.429 292 E N 1.908 122.141 120.200 0.054 0.000 2.987 292 E HA -0.225 4.087 4.350 -0.063 0.000 0.173 292 E C -0.916 175.708 176.600 0.039 0.000 1.485 292 E CA -0.069 56.354 56.400 0.038 0.000 0.733 292 E CB -1.248 28.471 29.700 0.033 0.000 1.105 292 E HN 0.391 nan 8.360 nan 0.000 0.390 293 N N 2.605 121.323 118.700 0.031 0.000 2.609 293 N HA 0.175 4.877 4.740 -0.063 0.000 0.234 293 N C -1.452 174.061 175.510 0.006 0.000 1.001 293 N CA -2.292 50.771 53.050 0.023 0.000 0.926 293 N CB 0.922 39.419 38.487 0.017 0.000 1.130 293 N HN 0.012 nan 8.380 nan 0.000 0.510 294 P HA -0.079 nan 4.420 nan 0.000 0.226 294 P C 0.549 177.854 177.300 0.008 0.000 1.146 294 P CA 0.860 63.964 63.100 0.007 0.000 0.773 294 P CB 0.452 32.155 31.700 0.006 0.000 0.772 295 L N -1.074 120.147 121.223 -0.004 0.000 2.928 295 L HA 0.324 4.626 4.340 -0.063 0.000 0.246 295 L C 2.296 179.171 176.870 0.007 0.000 1.239 295 L CA -0.255 54.587 54.840 0.003 0.000 1.035 295 L CB -0.210 41.810 42.059 -0.066 0.000 1.360 295 L HN -0.233 nan 8.230 nan 0.000 0.529 296 R N 0.954 121.450 120.500 -0.006 0.000 2.105 296 R HA -0.141 4.161 4.340 -0.063 0.000 0.239 296 R C 0.891 177.183 176.300 -0.013 0.000 1.135 296 R CA 1.733 57.816 56.100 -0.028 0.000 0.967 296 R CB -0.084 30.194 30.300 -0.036 0.000 0.861 296 R HN 0.253 nan 8.270 nan 0.000 0.442 297 D N -0.295 120.110 120.400 0.008 0.000 2.395 297 D HA -0.017 4.585 4.640 -0.063 0.000 0.226 297 D C -0.436 175.869 176.300 0.008 0.000 1.146 297 D CA 0.008 54.007 54.000 -0.002 0.000 0.830 297 D CB -0.291 40.500 40.800 -0.014 0.000 0.958 297 D HN 0.342 nan 8.370 nan 0.000 0.501 298 H N 2.365 121.405 119.070 -0.050 0.000 2.975 298 H HA 0.017 4.535 4.556 -0.062 0.000 0.303 298 H C -1.184 174.120 175.328 -0.040 0.000 1.023 298 H CA -1.102 54.916 56.048 -0.049 0.000 1.473 298 H CB 1.655 31.377 29.762 -0.067 0.000 1.498 298 H HN -0.108 nan 8.280 nan 0.000 0.549 299 P HA -0.191 nan 4.420 nan 0.000 0.216 299 P C 0.352 177.636 177.300 -0.026 0.000 1.154 299 P CA 1.266 64.287 63.100 -0.132 0.000 0.865 299 P CB 0.466 32.052 31.700 -0.189 0.000 0.789 300 Q N -1.276 118.544 119.800 0.034 0.000 2.337 300 Q HA 0.238 4.540 4.340 -0.063 0.000 0.260 300 Q C -2.391 173.690 176.000 0.135 0.000 0.982 300 Q CA -2.113 53.742 55.803 0.088 0.000 0.734 300 Q CB 2.110 30.889 28.738 0.068 0.000 1.272 300 Q HN 0.018 nan 8.270 nan 0.000 0.461 301 P HA 0.007 nan 4.420 nan 0.000 0.224 301 P C 1.054 178.310 177.300 -0.073 0.000 1.159 301 P CA 0.231 63.330 63.100 -0.002 0.000 0.824 301 P CB 0.024 31.715 31.700 -0.014 0.000 0.833 302 F N 1.897 121.801 119.950 -0.077 0.000 2.146 302 F HA -0.103 4.374 4.527 -0.083 0.000 0.298 302 F C 1.764 177.513 175.800 -0.085 0.000 1.096 302 F CA 1.633 59.594 58.000 -0.064 0.000 1.275 302 F CB -0.658 38.356 39.000 0.023 0.000 1.008 302 F HN -0.194 nan 8.300 nan 0.000 0.480 303 E N 0.122 120.160 120.200 -0.271 0.000 2.106 303 E HA -0.167 4.145 4.350 -0.063 0.000 0.192 303 E C 2.193 178.615 176.600 -0.297 0.000 0.984 303 E CA 1.261 57.464 56.400 -0.329 0.000 0.806 303 E CB -0.250 29.385 29.700 -0.108 0.000 0.750 303 E HN 0.302 nan 8.360 nan 0.000 0.458 304 E N 0.043 120.104 120.200 -0.232 0.000 2.051 304 E HA -0.113 4.199 4.350 -0.063 0.000 0.192 304 E C 2.225 178.592 176.600 -0.388 0.000 0.991 304 E CA 1.190 57.435 56.400 -0.257 0.000 0.799 304 E CB -0.699 28.842 29.700 -0.265 0.000 0.748 304 E HN 0.337 nan 8.360 nan 0.000 0.449 305 G N 1.601 110.050 108.800 -0.585 0.000 2.529 305 G HA2 -0.282 3.640 3.960 -0.063 0.000 0.219 305 G HA3 -0.282 3.640 3.960 -0.063 0.000 0.219 305 G C 1.809 176.353 174.900 -0.593 0.000 1.177 305 G CA 1.217 45.722 45.100 -0.993 0.000 0.773 305 G HN 0.223 nan 8.290 nan 0.000 0.573 306 L N -0.345 120.597 121.223 -0.468 0.000 1.989 306 L HA -0.127 4.175 4.340 -0.063 0.000 0.211 306 L C 3.212 179.969 176.870 -0.188 0.000 1.071 306 L CA 1.599 56.261 54.840 -0.295 0.000 0.749 306 L CB -0.464 41.305 42.059 -0.483 0.000 0.890 306 L HN 0.166 nan 8.230 nan 0.000 0.431 307 R N -0.515 119.861 120.500 -0.206 0.000 2.096 307 R HA -0.195 4.107 4.340 -0.063 0.000 0.229 307 R C 2.402 178.639 176.300 -0.107 0.000 1.134 307 R CA 1.454 57.474 56.100 -0.133 0.000 0.917 307 R CB -0.429 29.797 30.300 -0.123 0.000 0.832 307 R HN 0.108 nan 8.270 nan 0.000 0.430 308 R N 0.871 121.287 120.500 -0.140 0.000 2.189 308 R HA -0.230 4.072 4.340 -0.063 0.000 0.252 308 R C 2.206 178.474 176.300 -0.054 0.000 1.134 308 R CA 1.850 57.882 56.100 -0.113 0.000 0.954 308 R CB -1.232 28.966 30.300 -0.170 0.000 0.890 308 R HN 0.264 nan 8.270 nan 0.000 0.443 309 L N 0.728 121.932 121.223 -0.032 0.000 1.970 309 L HA -0.210 4.092 4.340 -0.063 0.000 0.212 309 L C 1.803 178.700 176.870 0.045 0.000 1.071 309 L CA 1.957 56.836 54.840 0.064 0.000 0.751 309 L CB -0.861 41.307 42.059 0.181 0.000 0.889 309 L HN 0.197 nan 8.230 nan 0.000 0.432 310 Q N -0.064 119.748 119.800 0.020 0.000 2.449 310 Q HA -0.174 4.128 4.340 -0.063 0.000 0.214 310 Q C 1.401 177.400 176.000 -0.002 0.000 0.986 310 Q CA 1.664 57.478 55.803 0.018 0.000 0.893 310 Q CB -0.148 28.590 28.738 -0.000 0.000 0.940 310 Q HN 0.688 nan 8.270 nan 0.000 0.477 311 E N -1.365 118.828 120.200 -0.012 0.000 2.465 311 E HA 0.192 4.504 4.350 -0.063 0.000 0.195 311 E C 0.501 177.092 176.600 -0.015 0.000 1.028 311 E CA 0.213 56.601 56.400 -0.019 0.000 0.899 311 E CB 0.676 30.360 29.700 -0.027 0.000 1.032 311 E HN 0.368 nan 8.360 nan 0.000 0.468 312 G N 2.711 111.509 108.800 -0.002 0.000 2.160 312 G HA2 -0.270 3.652 3.960 -0.063 0.000 0.251 312 G HA3 -0.270 3.652 3.960 -0.063 0.000 0.251 312 G C -0.173 174.741 174.900 0.022 0.000 1.008 312 G CA 0.416 45.521 45.100 0.008 0.000 0.724 312 G HN 0.310 nan 8.290 nan 0.000 0.514 313 D N 0.298 120.707 120.400 0.016 0.000 2.500 313 D HA 0.470 5.072 4.640 -0.063 0.000 0.219 313 D C 1.713 178.032 176.300 0.032 0.000 1.137 313 D CA -0.527 53.479 54.000 0.010 0.000 0.946 313 D CB -0.039 40.749 40.800 -0.021 0.000 1.022 313 D HN 0.226 nan 8.370 nan 0.000 0.518 314 L N 3.580 124.841 121.223 0.062 0.000 2.102 314 L HA 0.077 4.379 4.340 -0.063 0.000 0.202 314 L C -0.575 176.349 176.870 0.090 0.000 1.076 314 L CA 0.415 55.317 54.840 0.103 0.000 0.761 314 L CB -1.263 40.871 42.059 0.126 0.000 0.921 314 L HN 0.282 nan 8.230 nan 0.000 0.444 315 P HA -0.186 nan 4.420 nan 0.000 0.215 315 P C 1.073 178.396 177.300 0.038 0.000 1.163 315 P CA 1.546 64.680 63.100 0.056 0.000 0.894 315 P CB -0.082 31.641 31.700 0.037 0.000 0.791 316 N N -1.007 117.693 118.700 0.000 0.000 2.171 316 N HA -0.070 4.632 4.740 -0.063 0.000 0.184 316 N C 1.758 177.207 175.510 -0.101 0.000 1.021 316 N CA 1.374 54.393 53.050 -0.052 0.000 0.854 316 N CB -0.713 37.725 38.487 -0.080 0.000 0.994 316 N HN 0.044 nan 8.380 nan 0.000 0.426 317 A N 1.293 124.062 122.820 -0.084 0.000 1.908 317 A HA -0.109 4.173 4.320 -0.063 0.000 0.218 317 A C 2.573 180.117 177.584 -0.067 0.000 1.181 317 A CA 1.284 53.213 52.037 -0.179 0.000 0.627 317 A CB -0.910 18.113 19.000 0.039 0.000 0.818 317 A HN 0.087 nan 8.150 nan 0.000 0.445 318 V N 0.256 120.268 119.914 0.164 0.000 2.231 318 V HA -0.324 3.758 4.120 -0.063 0.000 0.248 318 V C 2.616 178.805 176.094 0.159 0.000 1.054 318 V CA 2.260 64.717 62.300 0.262 0.000 1.015 318 V CB -0.763 31.188 31.823 0.213 0.000 0.638 318 V HN 0.612 nan 8.190 nan 0.000 0.444 319 L N -1.052 120.207 121.223 0.059 0.000 2.013 319 L HA -0.259 4.043 4.340 -0.063 0.000 0.212 319 L C 2.469 179.300 176.870 -0.065 0.000 1.073 319 L CA 1.731 56.582 54.840 0.018 0.000 0.753 319 L CB -0.665 41.386 42.059 -0.013 0.000 0.890 319 L HN 0.315 nan 8.230 nan 0.000 0.432 320 L N -1.269 119.839 121.223 -0.192 0.000 2.079 320 L HA -0.252 4.050 4.340 -0.063 0.000 0.210 320 L C 2.431 179.116 176.870 -0.309 0.000 1.081 320 L CA 1.613 56.260 54.840 -0.322 0.000 0.752 320 L CB -0.402 41.332 42.059 -0.541 0.000 0.896 320 L HN 0.100 nan 8.230 nan 0.000 0.433 321 F N -0.502 119.412 119.950 -0.061 0.000 2.098 321 F HA -0.171 4.367 4.527 0.019 0.000 0.294 321 F C 2.548 178.235 175.800 -0.189 0.000 1.107 321 F CA 0.908 58.850 58.000 -0.097 0.000 1.234 321 F CB -0.428 38.544 39.000 -0.045 0.000 1.002 321 F HN -0.017 nan 8.300 nan 0.000 0.472 322 E N 0.641 120.875 120.200 0.056 0.000 2.108 322 E HA -0.347 3.965 4.350 -0.063 0.000 0.203 322 E C 2.349 178.831 176.600 -0.197 0.000 1.022 322 E CA 1.294 57.685 56.400 -0.014 0.000 0.823 322 E CB -0.439 29.359 29.700 0.163 0.000 0.744 322 E HN 0.428 nan 8.360 nan 0.000 0.456 323 A N 1.478 124.214 122.820 -0.141 0.000 1.859 323 A HA -0.229 4.053 4.320 -0.063 0.000 0.217 323 A C 2.448 179.939 177.584 -0.156 0.000 1.198 323 A CA 2.354 54.298 52.037 -0.156 0.000 0.629 323 A CB -0.978 17.964 19.000 -0.097 0.000 0.830 323 A HN 0.349 nan 8.150 nan 0.000 0.446 324 A N -0.208 122.548 122.820 -0.108 0.000 1.873 324 A HA -0.122 4.160 4.320 -0.063 0.000 0.218 324 A C 2.342 179.843 177.584 -0.138 0.000 1.193 324 A CA 2.976 54.975 52.037 -0.064 0.000 0.629 324 A CB -1.509 17.476 19.000 -0.026 0.000 0.826 324 A HN 1.306 nan 8.150 nan 0.000 0.447 325 V N -2.663 117.060 119.914 -0.318 0.000 2.913 325 V HA -0.217 3.865 4.120 -0.063 0.000 0.260 325 V C 1.973 177.915 176.094 -0.254 0.000 1.098 325 V CA 2.212 64.261 62.300 -0.419 0.000 1.121 325 V CB -1.004 30.146 31.823 -1.121 0.000 0.714 325 V HN 0.607 nan 8.190 nan 0.000 0.487 326 Q N 0.710 120.293 119.800 -0.361 0.000 2.187 326 Q HA -0.145 4.157 4.340 -0.063 0.000 0.199 326 Q C 2.455 178.357 176.000 -0.164 0.000 0.957 326 Q CA 1.710 57.289 55.803 -0.373 0.000 0.857 326 Q CB -0.100 28.304 28.738 -0.558 0.000 0.929 326 Q HN 0.959 nan 8.270 nan 0.000 0.453 327 Q N 0.393 120.126 119.800 -0.112 0.000 2.049 327 Q HA -0.113 4.189 4.340 -0.063 0.000 0.198 327 Q C 0.048 176.044 176.000 -0.006 0.000 0.971 327 Q CA 1.361 57.137 55.803 -0.045 0.000 0.833 327 Q CB 0.112 28.836 28.738 -0.025 0.000 0.896 327 Q HN -0.003 nan 8.270 nan 0.000 0.434 328 D N 0.459 120.869 120.400 0.015 0.000 2.389 328 D HA 0.278 4.880 4.640 -0.063 0.000 0.256 328 D C -2.275 174.099 176.300 0.122 0.000 1.239 328 D CA -2.614 51.422 54.000 0.060 0.000 0.925 328 D CB 1.860 42.689 40.800 0.049 0.000 1.145 328 D HN -0.118 nan 8.370 nan 0.000 0.542 329 P HA -0.042 nan 4.420 nan 0.000 0.223 329 P C 0.586 178.143 177.300 0.428 0.000 1.151 329 P CA 0.834 64.152 63.100 0.363 0.000 0.787 329 P CB 0.268 32.144 31.700 0.293 0.000 0.788 330 K N -1.633 118.913 120.400 0.243 0.000 2.487 330 K HA -0.031 4.251 4.320 -0.063 0.000 0.192 330 K C 0.466 177.200 176.600 0.222 0.000 1.027 330 K CA -0.046 56.359 56.287 0.196 0.000 1.054 330 K CB -0.560 31.994 32.500 0.091 0.000 0.824 330 K HN 0.362 nan 8.250 nan 0.000 0.510 331 H N 2.135 121.283 119.070 0.130 0.000 3.356 331 H HA 0.027 4.550 4.556 -0.054 0.000 0.260 331 H C 1.542 176.936 175.328 0.111 0.000 1.570 331 H CA -0.569 55.490 56.048 0.018 0.000 1.547 331 H CB 0.337 30.035 29.762 -0.108 0.000 1.774 331 H HN 0.071 nan 8.280 nan 0.000 0.542 332 M N 2.992 122.795 119.600 0.339 0.000 2.117 332 M HA -0.184 4.258 4.480 -0.063 0.000 0.262 332 M C 1.701 178.128 176.300 0.213 0.000 1.065 332 M CA 1.907 57.387 55.300 0.299 0.000 1.114 332 M CB -0.271 32.416 32.600 0.144 0.000 1.361 332 M HN 0.681 nan 8.290 nan 0.000 0.408 333 E N -0.131 120.138 120.200 0.114 0.000 2.106 333 E HA -0.099 4.213 4.350 -0.063 0.000 0.192 333 E C 1.930 178.473 176.600 -0.094 0.000 0.984 333 E CA 1.283 57.688 56.400 0.008 0.000 0.806 333 E CB -0.067 29.605 29.700 -0.048 0.000 0.750 333 E HN 0.595 nan 8.360 nan 0.000 0.458 334 A N 0.571 123.075 122.820 -0.526 0.000 1.873 334 A HA -0.219 4.063 4.320 -0.063 0.000 0.218 334 A C 1.861 179.325 177.584 -0.201 0.000 1.193 334 A CA 1.698 53.474 52.037 -0.436 0.000 0.629 334 A CB -1.368 17.167 19.000 -0.774 0.000 0.826 334 A HN 0.530 nan 8.150 nan 0.000 0.447 335 W N -0.281 120.958 121.300 -0.101 0.000 2.301 335 W HA -0.301 4.276 4.660 -0.139 0.000 0.325 335 W C 2.703 179.164 176.519 -0.096 0.000 1.250 335 W CA 1.899 59.200 57.345 -0.075 0.000 1.261 335 W CB -0.540 28.894 29.460 -0.043 0.000 1.157 335 W HN 0.585 nan 8.180 nan 0.000 0.473 336 Q N -0.522 119.364 119.800 0.142 0.000 2.029 336 Q HA -0.312 3.990 4.340 -0.063 0.000 0.209 336 Q C 2.014 177.908 176.000 -0.177 0.000 0.999 336 Q CA 2.465 58.247 55.803 -0.035 0.000 0.857 336 Q CB -0.938 27.736 28.738 -0.106 0.000 0.926 336 Q HN 0.421 nan 8.270 nan 0.000 0.415 337 Y N 0.053 120.234 120.300 -0.198 0.000 2.145 337 Y HA -0.242 4.324 4.550 0.027 0.000 0.286 337 Y C 2.258 177.808 175.900 -0.584 0.000 1.145 337 Y CA 1.064 58.887 58.100 -0.462 0.000 1.148 337 Y CB -0.403 37.568 38.460 -0.816 0.000 0.981 337 Y HN 0.263 nan 8.280 nan 0.000 0.507 338 L N 0.369 121.339 121.223 -0.421 0.000 2.021 338 L HA -0.194 4.108 4.340 -0.063 0.000 0.215 338 L C 2.267 179.166 176.870 0.048 0.000 1.074 338 L CA 2.215 56.980 54.840 -0.126 0.000 0.760 338 L CB -1.381 40.649 42.059 -0.049 0.000 0.889 338 L HN 0.251 nan 8.230 nan 0.000 0.433 339 G N -1.463 107.373 108.800 0.060 0.000 2.639 339 G HA2 -0.372 3.550 3.960 -0.063 0.000 0.216 339 G HA3 -0.372 3.550 3.960 -0.063 0.000 0.216 339 G C 1.446 176.361 174.900 0.026 0.000 1.267 339 G CA 2.148 47.293 45.100 0.074 0.000 0.801 339 G HN 0.536 nan 8.290 nan 0.000 0.592 340 T N -1.649 112.881 114.554 -0.041 0.000 2.822 340 T HA -0.155 4.157 4.350 -0.063 0.000 0.270 340 T C 2.207 176.931 174.700 0.039 0.000 1.064 340 T CA 2.317 64.397 62.100 -0.033 0.000 1.131 340 T CB -0.742 68.062 68.868 -0.105 0.000 0.858 340 T HN 0.228 nan 8.240 nan 0.000 0.483 341 T N 1.427 116.016 114.554 0.058 0.000 2.851 341 T HA -0.002 4.310 4.350 -0.063 0.000 0.262 341 T C 2.210 177.003 174.700 0.155 0.000 1.043 341 T CA 0.826 63.011 62.100 0.140 0.000 1.140 341 T CB -0.201 68.781 68.868 0.191 0.000 0.872 341 T HN 0.376 nan 8.240 nan 0.000 0.446 342 Q N 0.842 120.730 119.800 0.146 0.000 2.124 342 Q HA 0.007 4.309 4.340 -0.063 0.000 0.202 342 Q C 2.705 178.765 176.000 0.100 0.000 0.977 342 Q CA 1.307 57.191 55.803 0.135 0.000 0.850 342 Q CB -0.472 28.358 28.738 0.154 0.000 0.901 342 Q HN 0.544 nan 8.270 nan 0.000 0.429 343 A N 1.348 124.218 122.820 0.083 0.000 1.908 343 A HA -0.242 4.040 4.320 -0.063 0.000 0.218 343 A C 2.014 179.673 177.584 0.124 0.000 1.181 343 A CA 1.653 53.733 52.037 0.071 0.000 0.627 343 A CB -0.516 18.506 19.000 0.037 0.000 0.818 343 A HN 0.369 nan 8.150 nan 0.000 0.445 344 E N -0.544 119.755 120.200 0.165 0.000 2.072 344 E HA -0.209 4.103 4.350 -0.063 0.000 0.191 344 E C 1.422 178.170 176.600 0.246 0.000 0.985 344 E CA 1.183 57.750 56.400 0.278 0.000 0.801 344 E CB -0.175 29.697 29.700 0.285 0.000 0.750 344 E HN 0.583 nan 8.360 nan 0.000 0.452 345 N N 0.984 119.787 118.700 0.173 0.000 2.575 345 N HA -0.106 4.596 4.740 -0.063 0.000 0.192 345 N C -0.686 174.872 175.510 0.081 0.000 1.200 345 N CA 0.643 53.769 53.050 0.127 0.000 0.897 345 N CB -0.064 38.496 38.487 0.122 0.000 0.990 345 N HN 0.145 nan 8.380 nan 0.000 0.449 346 E N -1.412 118.832 120.200 0.074 0.000 2.791 346 E HA -0.228 4.084 4.350 -0.063 0.000 0.271 346 E C -0.824 175.790 176.600 0.023 0.000 1.044 346 E CA 0.288 56.708 56.400 0.034 0.000 0.814 346 E CB -1.308 28.393 29.700 0.002 0.000 1.400 346 E HN 0.392 nan 8.360 nan 0.000 0.423 347 Q N 0.511 120.332 119.800 0.035 0.000 2.901 347 Q HA 0.133 4.435 4.340 -0.063 0.000 0.265 347 Q C 0.738 176.740 176.000 0.005 0.000 1.263 347 Q CA 0.137 55.950 55.803 0.016 0.000 1.088 347 Q CB 1.202 29.958 28.738 0.030 0.000 1.339 347 Q HN 0.200 nan 8.270 nan 0.000 0.546 348 E N 0.528 120.726 120.200 -0.003 0.000 2.208 348 E HA -0.055 4.257 4.350 -0.063 0.000 0.193 348 E C 1.002 177.585 176.600 -0.029 0.000 0.988 348 E CA 0.597 56.991 56.400 -0.010 0.000 0.828 348 E CB 0.265 29.965 29.700 -0.000 0.000 0.763 348 E HN 0.348 nan 8.360 nan 0.000 0.478 349 L N -0.396 120.806 121.223 -0.034 0.000 2.131 349 L HA -0.021 4.281 4.340 -0.063 0.000 0.206 349 L C 2.051 178.871 176.870 -0.082 0.000 1.087 349 L CA 0.977 55.789 54.840 -0.046 0.000 0.767 349 L CB -0.283 41.749 42.059 -0.045 0.000 0.917 349 L HN 0.183 nan 8.230 nan 0.000 0.441 350 L N -1.421 119.734 121.223 -0.113 0.000 2.023 350 L HA -0.143 4.159 4.340 -0.063 0.000 0.205 350 L C 2.718 179.588 176.870 0.000 0.000 1.073 350 L CA 1.134 55.864 54.840 -0.182 0.000 0.745 350 L CB -0.897 41.000 42.059 -0.271 0.000 0.900 350 L HN 0.229 nan 8.230 nan 0.000 0.435 351 A N 0.536 123.374 122.820 0.030 0.000 1.915 351 A HA -0.278 4.004 4.320 -0.063 0.000 0.220 351 A C 2.227 179.810 177.584 -0.003 0.000 1.198 351 A CA 2.218 54.283 52.037 0.047 0.000 0.647 351 A CB -0.941 18.064 19.000 0.008 0.000 0.825 351 A HN 0.390 nan 8.150 nan 0.000 0.456 352 I N -1.237 119.288 120.570 -0.075 0.000 2.113 352 I HA -0.236 3.896 4.170 -0.063 0.000 0.238 352 I C 2.813 178.890 176.117 -0.066 0.000 1.070 352 I CA 1.517 62.723 61.300 -0.157 0.000 1.332 352 I CB -0.498 37.387 38.000 -0.191 0.000 1.044 352 I HN 0.403 nan 8.210 nan 0.000 0.402 353 S N 0.374 116.063 115.700 -0.018 0.000 2.378 353 S HA -0.318 4.114 4.470 -0.063 0.000 0.229 353 S C 2.152 176.798 174.600 0.077 0.000 1.052 353 S CA 1.990 60.200 58.200 0.018 0.000 1.084 353 S CB -0.339 62.848 63.200 -0.022 0.000 0.950 353 S HN 0.515 nan 8.310 nan 0.000 0.440 354 A N 0.775 123.742 122.820 0.246 0.000 1.898 354 A HA 0.099 4.381 4.320 -0.063 0.000 0.216 354 A C 2.182 179.846 177.584 0.132 0.000 1.181 354 A CA 1.355 53.604 52.037 0.355 0.000 0.620 354 A CB -0.743 18.579 19.000 0.537 0.000 0.819 354 A HN 0.557 nan 8.150 nan 0.000 0.442 355 L N -0.942 120.317 121.223 0.060 0.000 2.191 355 L HA -0.151 4.151 4.340 -0.063 0.000 0.212 355 L C 2.776 179.611 176.870 -0.059 0.000 1.103 355 L CA 0.997 55.831 54.840 -0.009 0.000 0.769 355 L CB -0.386 41.638 42.059 -0.058 0.000 0.908 355 L HN 0.344 nan 8.230 nan 0.000 0.438 356 R N -0.542 119.913 120.500 -0.075 0.000 2.066 356 R HA -0.091 4.211 4.340 -0.063 0.000 0.232 356 R C 2.466 178.651 176.300 -0.191 0.000 1.131 356 R CA 0.978 57.024 56.100 -0.089 0.000 0.955 356 R CB -0.156 30.110 30.300 -0.056 0.000 0.851 356 R HN 0.245 nan 8.270 nan 0.000 0.432 357 R N 0.326 120.613 120.500 -0.355 0.000 2.075 357 R HA -0.123 4.179 4.340 -0.063 0.000 0.232 357 R C 2.406 178.319 176.300 -0.646 0.000 1.126 357 R CA 0.921 56.606 56.100 -0.693 0.000 0.963 357 R CB -1.265 28.145 30.300 -1.484 0.000 0.858 357 R HN 0.325 nan 8.270 nan 0.000 0.435 358 C N 1.063 120.125 119.300 -0.397 0.000 2.367 358 C HA -0.135 4.287 4.460 -0.063 0.000 0.276 358 C C 2.757 177.676 174.990 -0.117 0.000 1.195 358 C CA 0.965 59.912 59.018 -0.119 0.000 1.756 358 C CB -1.109 26.642 27.740 0.020 0.000 2.046 358 C HN 0.440 nan 8.230 nan 0.000 0.453 359 L N 0.257 121.416 121.223 -0.105 0.000 2.201 359 L HA -0.106 4.196 4.340 -0.063 0.000 0.212 359 L C 2.623 179.442 176.870 -0.085 0.000 1.105 359 L CA 1.537 56.333 54.840 -0.074 0.000 0.775 359 L CB -0.704 41.336 42.059 -0.032 0.000 0.913 359 L HN 0.501 nan 8.230 nan 0.000 0.440 360 E N 0.130 120.262 120.200 -0.113 0.000 2.153 360 E HA -0.203 4.109 4.350 -0.063 0.000 0.194 360 E C 2.111 178.660 176.600 -0.085 0.000 0.988 360 E CA 1.054 57.394 56.400 -0.100 0.000 0.811 360 E CB -0.033 29.586 29.700 -0.136 0.000 0.746 360 E HN 0.509 nan 8.360 nan 0.000 0.466 361 L N -0.254 120.913 121.223 -0.093 0.000 2.446 361 L HA 0.094 4.396 4.340 -0.063 0.000 0.219 361 L C 1.138 177.978 176.870 -0.050 0.000 1.116 361 L CA 0.502 55.312 54.840 -0.050 0.000 0.844 361 L CB 0.233 42.284 42.059 -0.013 0.000 0.970 361 L HN -0.147 nan 8.230 nan 0.000 0.457 362 K N 0.376 120.732 120.400 -0.072 0.000 2.832 362 K HA 0.221 4.503 4.320 -0.063 0.000 0.243 362 K C -2.302 174.193 176.600 -0.174 0.000 1.117 362 K CA -1.099 55.126 56.287 -0.104 0.000 1.068 362 K CB 1.482 33.938 32.500 -0.073 0.000 1.286 362 K HN -0.281 nan 8.250 nan 0.000 0.553 363 P HA -0.039 nan 4.420 nan 0.000 0.237 363 P C -0.171 176.670 177.300 -0.766 0.000 1.178 363 P CA 0.633 63.533 63.100 -0.334 0.000 0.766 363 P CB 0.188 31.742 31.700 -0.244 0.000 0.876 364 D N -2.253 117.707 120.400 -0.733 0.000 2.388 364 D HA -0.012 4.590 4.640 -0.063 0.000 0.221 364 D C 0.271 176.396 176.300 -0.291 0.000 1.133 364 D CA -0.355 53.209 54.000 -0.727 0.000 0.831 364 D CB -1.057 39.417 40.800 -0.542 0.000 0.962 364 D HN -0.049 nan 8.370 nan 0.000 0.502 365 N N 2.012 120.592 118.700 -0.200 0.000 2.410 365 N HA -0.056 4.646 4.740 -0.063 0.000 0.281 365 N C 0.894 176.396 175.510 -0.015 0.000 1.241 365 N CA 0.235 53.235 53.050 -0.083 0.000 0.998 365 N CB 0.535 38.992 38.487 -0.051 0.000 1.376 365 N HN 0.226 nan 8.380 nan 0.000 0.490 366 Q N 0.927 120.717 119.800 -0.017 0.000 2.096 366 Q HA -0.153 4.149 4.340 -0.063 0.000 0.204 366 Q C 1.401 177.574 176.000 0.289 0.000 0.982 366 Q CA 2.154 57.993 55.803 0.060 0.000 0.850 366 Q CB -0.080 28.590 28.738 -0.112 0.000 0.901 366 Q HN 0.730 nan 8.270 nan 0.000 0.422 367 T N -1.262 113.393 114.554 0.169 0.000 2.951 367 T HA 0.065 4.377 4.350 -0.063 0.000 0.268 367 T C 1.889 176.634 174.700 0.075 0.000 1.073 367 T CA 0.863 63.045 62.100 0.136 0.000 1.134 367 T CB -0.096 68.801 68.868 0.048 0.000 0.884 367 T HN 0.265 nan 8.240 nan 0.000 0.479 368 A N 0.722 123.572 122.820 0.051 0.000 2.119 368 A HA 0.401 4.683 4.320 -0.063 0.000 0.216 368 A C 2.197 179.819 177.584 0.062 0.000 1.152 368 A CA 0.317 52.365 52.037 0.019 0.000 0.708 368 A CB -0.611 18.387 19.000 -0.004 0.000 0.805 368 A HN 0.501 nan 8.150 nan 0.000 0.460 369 L N -1.931 119.383 121.223 0.152 0.000 2.034 369 L HA -0.080 4.222 4.340 -0.063 0.000 0.203 369 L C 2.642 179.627 176.870 0.192 0.000 1.074 369 L CA 1.459 56.429 54.840 0.216 0.000 0.748 369 L CB -0.438 41.836 42.059 0.358 0.000 0.905 369 L HN 0.418 nan 8.230 nan 0.000 0.439 370 M N 0.240 119.970 119.600 0.218 0.000 2.082 370 M HA -0.221 4.221 4.480 -0.063 0.000 0.258 370 M C 2.242 178.552 176.300 0.017 0.000 1.069 370 M CA 2.249 57.573 55.300 0.040 0.000 1.102 370 M CB -0.426 32.142 32.600 -0.053 0.000 1.336 370 M HN 0.235 nan 8.290 nan 0.000 0.404 371 A N -0.593 122.236 122.820 0.014 0.000 1.930 371 A HA -0.116 4.166 4.320 -0.063 0.000 0.217 371 A C 2.096 179.642 177.584 -0.063 0.000 1.175 371 A CA 1.625 53.645 52.037 -0.027 0.000 0.627 371 A CB -1.132 17.843 19.000 -0.042 0.000 0.815 371 A HN 0.557 nan 8.150 nan 0.000 0.443 372 L N -0.185 120.992 121.223 -0.077 0.000 2.081 372 L HA -0.161 4.141 4.340 -0.063 0.000 0.212 372 L C 2.636 179.391 176.870 -0.191 0.000 1.080 372 L CA 2.159 56.879 54.840 -0.200 0.000 0.754 372 L CB -0.729 41.251 42.059 -0.132 0.000 0.893 372 L HN 0.372 nan 8.230 nan 0.000 0.433 373 A N -1.465 121.366 122.820 0.018 0.000 1.855 373 A HA -0.124 4.158 4.320 -0.063 0.000 0.215 373 A C 2.267 179.901 177.584 0.083 0.000 1.191 373 A CA 1.775 53.891 52.037 0.131 0.000 0.613 373 A CB -1.152 17.903 19.000 0.091 0.000 0.829 373 A HN 0.235 nan 8.150 nan 0.000 0.442 374 V N 0.137 120.065 119.914 0.023 0.000 2.324 374 V HA -0.278 3.804 4.120 -0.063 0.000 0.250 374 V C 2.854 178.963 176.094 0.025 0.000 1.060 374 V CA 2.479 64.796 62.300 0.028 0.000 1.042 374 V CB -0.774 31.058 31.823 0.015 0.000 0.650 374 V HN 0.577 nan 8.190 nan 0.000 0.450 375 S N -0.885 114.791 115.700 -0.040 0.000 2.356 375 S HA -0.139 4.293 4.470 -0.063 0.000 0.223 375 S C 1.742 176.332 174.600 -0.016 0.000 1.032 375 S CA 1.629 59.783 58.200 -0.076 0.000 1.005 375 S CB -0.452 62.634 63.200 -0.190 0.000 0.867 375 S HN 0.570 nan 8.310 nan 0.000 0.449 376 F N 1.833 121.794 119.950 0.019 0.000 2.065 376 F HA -0.246 4.266 4.527 -0.024 0.000 0.298 376 F C 3.121 178.926 175.800 0.010 0.000 1.112 376 F CA 1.428 59.436 58.000 0.012 0.000 1.212 376 F CB -0.938 38.069 39.000 0.012 0.000 0.975 376 F HN 0.330 nan 8.300 nan 0.000 0.476 377 T N -1.914 112.762 114.554 0.203 0.000 2.788 377 T HA -0.190 4.122 4.350 -0.063 0.000 0.268 377 T C 1.582 176.337 174.700 0.092 0.000 1.044 377 T CA 1.536 63.706 62.100 0.117 0.000 1.139 377 T CB -0.631 68.290 68.868 0.088 0.000 0.867 377 T HN 0.106 nan 8.240 nan 0.000 0.454 378 N N 1.651 120.401 118.700 0.083 0.000 2.443 378 N HA -0.037 4.665 4.740 -0.063 0.000 0.184 378 N C 1.328 176.874 175.510 0.060 0.000 1.037 378 N CA 0.776 53.863 53.050 0.062 0.000 0.896 378 N CB -0.168 38.347 38.487 0.047 0.000 0.959 378 N HN 0.603 nan 8.380 nan 0.000 0.442 379 E N -0.284 119.966 120.200 0.083 0.000 2.499 379 E HA 0.173 4.485 4.350 -0.063 0.000 0.199 379 E C -0.164 176.481 176.600 0.075 0.000 1.016 379 E CA -0.250 56.198 56.400 0.080 0.000 0.933 379 E CB 0.250 30.013 29.700 0.104 0.000 1.050 379 E HN -0.027 nan 8.360 nan 0.000 0.462 380 S N 0.305 116.044 115.700 0.066 0.000 3.445 380 S HA -0.190 4.242 4.470 -0.063 0.000 0.319 380 S C 0.497 175.112 174.600 0.025 0.000 1.209 380 S CA 0.398 58.621 58.200 0.038 0.000 0.934 380 S CB -1.411 61.801 63.200 0.021 0.000 0.999 380 S HN 0.358 nan 8.310 nan 0.000 0.582 381 L N 1.678 122.934 121.223 0.055 0.000 2.399 381 L HA 0.162 4.465 4.340 -0.063 0.000 0.257 381 L C 1.570 178.402 176.870 -0.065 0.000 1.236 381 L CA -0.529 54.302 54.840 -0.015 0.000 1.144 381 L CB 0.167 42.234 42.059 0.013 0.000 1.379 381 L HN 0.187 nan 8.230 nan 0.000 0.414 382 Q N 1.177 120.943 119.800 -0.056 0.000 2.172 382 Q HA -0.158 4.144 4.340 -0.063 0.000 0.200 382 Q C 2.030 177.987 176.000 -0.072 0.000 0.964 382 Q CA 1.066 56.839 55.803 -0.050 0.000 0.855 382 Q CB -0.149 28.547 28.738 -0.071 0.000 0.918 382 Q HN 0.615 nan 8.270 nan 0.000 0.444 383 R N 1.173 121.608 120.500 -0.107 0.000 2.075 383 R HA -0.201 4.101 4.340 -0.063 0.000 0.230 383 R C 2.080 178.275 176.300 -0.175 0.000 1.140 383 R CA 1.794 57.826 56.100 -0.114 0.000 0.928 383 R CB -0.124 30.105 30.300 -0.119 0.000 0.834 383 R HN 0.083 nan 8.270 nan 0.000 0.429 384 Q N 0.382 119.967 119.800 -0.357 0.000 2.096 384 Q HA -0.098 4.204 4.340 -0.063 0.000 0.204 384 Q C 2.180 177.975 176.000 -0.341 0.000 0.982 384 Q CA 2.256 57.704 55.803 -0.591 0.000 0.850 384 Q CB -0.358 27.450 28.738 -1.551 0.000 0.901 384 Q HN 0.580 nan 8.270 nan 0.000 0.422 385 A N -0.331 122.379 122.820 -0.183 0.000 1.978 385 A HA -0.219 4.063 4.320 -0.063 0.000 0.220 385 A C 2.173 179.792 177.584 0.058 0.000 1.170 385 A CA 1.509 53.617 52.037 0.118 0.000 0.636 385 A CB -0.900 18.182 19.000 0.136 0.000 0.810 385 A HN 0.550 nan 8.150 nan 0.000 0.448 386 C N -0.942 118.359 119.300 0.003 0.000 2.467 386 C HA 0.005 4.427 4.460 -0.063 0.000 0.279 386 C C 2.534 177.548 174.990 0.040 0.000 1.347 386 C CA 0.791 59.817 59.018 0.013 0.000 1.748 386 C CB -1.157 26.592 27.740 0.016 0.000 1.977 386 C HN 0.691 nan 8.230 nan 0.000 0.501 387 E N 1.035 121.246 120.200 0.019 0.000 2.047 387 E HA -0.142 4.170 4.350 -0.063 0.000 0.191 387 E C 2.021 178.687 176.600 0.109 0.000 0.987 387 E CA 1.052 57.476 56.400 0.040 0.000 0.799 387 E CB -0.086 29.613 29.700 -0.001 0.000 0.752 387 E HN 0.481 nan 8.360 nan 0.000 0.449 388 I N 1.004 121.666 120.570 0.153 0.000 2.226 388 I HA -0.229 3.903 4.170 -0.063 0.000 0.245 388 I C 2.339 178.616 176.117 0.267 0.000 1.100 388 I CA 1.292 62.734 61.300 0.236 0.000 1.374 388 I CB -0.920 37.267 38.000 0.312 0.000 1.057 388 I HN 0.185 nan 8.210 nan 0.000 0.413 389 L N -0.021 121.337 121.223 0.225 0.000 2.201 389 L HA -0.160 4.142 4.340 -0.063 0.000 0.212 389 L C 2.762 179.906 176.870 0.457 0.000 1.105 389 L CA 0.934 55.963 54.840 0.315 0.000 0.775 389 L CB -0.399 41.712 42.059 0.087 0.000 0.913 389 L HN 0.250 nan 8.230 nan 0.000 0.440 390 R N -0.007 120.661 120.500 0.281 0.000 2.090 390 R HA -0.105 4.197 4.340 -0.063 0.000 0.219 390 R C 1.650 178.029 176.300 0.132 0.000 1.100 390 R CA 1.096 57.311 56.100 0.192 0.000 0.991 390 R CB -0.018 30.341 30.300 0.098 0.000 0.893 390 R HN 0.225 nan 8.270 nan 0.000 0.443 391 D N 0.046 120.532 120.400 0.143 0.000 2.172 391 D HA -0.233 4.369 4.640 -0.063 0.000 0.196 391 D C 1.352 177.785 176.300 0.221 0.000 0.999 391 D CA 1.143 55.216 54.000 0.121 0.000 0.856 391 D CB -0.419 40.515 40.800 0.224 0.000 0.934 391 D HN 0.394 nan 8.370 nan 0.000 0.453 392 W N 0.444 121.823 121.300 0.133 0.000 2.402 392 W HA -0.069 4.539 4.660 -0.086 0.000 0.286 392 W C 1.840 178.391 176.519 0.054 0.000 1.221 392 W CA 0.476 57.906 57.345 0.142 0.000 1.257 392 W CB -0.118 29.434 29.460 0.155 0.000 1.120 392 W HN -0.067 nan 8.180 nan 0.000 0.551 393 L N 1.339 122.702 121.223 0.233 0.000 2.341 393 L HA 0.032 4.334 4.340 -0.063 0.000 0.214 393 L C 2.545 179.365 176.870 -0.083 0.000 1.115 393 L CA 1.659 56.528 54.840 0.050 0.000 0.820 393 L CB -0.634 41.358 42.059 -0.111 0.000 0.944 393 L HN 0.124 nan 8.230 nan 0.000 0.452 394 R N -3.106 117.305 120.500 -0.147 0.000 2.237 394 R HA 0.009 4.311 4.340 -0.063 0.000 0.195 394 R C 1.300 177.415 176.300 -0.310 0.000 0.956 394 R CA 0.609 56.555 56.100 -0.257 0.000 1.029 394 R CB -0.616 29.471 30.300 -0.355 0.000 0.972 394 R HN 0.272 nan 8.270 nan 0.000 0.493 395 Y N 1.519 121.735 120.300 -0.140 0.000 2.471 395 Y HA 0.204 4.718 4.550 -0.059 0.000 0.286 395 Y C -0.002 175.722 175.900 -0.293 0.000 1.188 395 Y CA -0.227 57.763 58.100 -0.182 0.000 1.286 395 Y CB 1.021 39.388 38.460 -0.156 0.000 1.072 395 Y HN -0.048 nan 8.280 nan 0.000 0.517 396 T N 1.532 115.945 114.554 -0.235 0.000 3.053 396 T HA 0.142 4.454 4.350 -0.063 0.000 0.363 396 T C -1.882 172.659 174.700 -0.266 0.000 1.239 396 T CA -1.523 60.354 62.100 -0.372 0.000 1.071 396 T CB 1.022 69.484 68.868 -0.677 0.000 1.089 396 T HN -0.060 nan 8.240 nan 0.000 0.527 397 P HA -0.325 nan 4.420 nan 0.000 0.226 397 P C 1.570 178.792 177.300 -0.130 0.000 1.154 397 P CA 1.688 64.711 63.100 -0.128 0.000 0.918 397 P CB 0.177 31.805 31.700 -0.119 0.000 0.790 398 A N -2.255 120.409 122.820 -0.260 0.000 1.902 398 A HA -0.207 4.075 4.320 -0.063 0.000 0.217 398 A C 1.845 179.374 177.584 -0.090 0.000 1.181 398 A CA 1.660 53.538 52.037 -0.264 0.000 0.623 398 A CB -1.635 17.052 19.000 -0.522 0.000 0.818 398 A HN 0.196 nan 8.150 nan 0.000 0.443 399 Y N -0.795 119.469 120.300 -0.059 0.000 2.500 399 Y HA 0.367 4.877 4.550 -0.068 0.000 0.270 399 Y C 2.625 178.375 175.900 -0.251 0.000 1.134 399 Y CA -0.461 57.538 58.100 -0.167 0.000 1.293 399 Y CB -0.891 37.454 38.460 -0.192 0.000 1.063 399 Y HN 0.298 nan 8.280 nan 0.000 0.534 400 A N 0.897 123.698 122.820 -0.032 0.000 1.917 400 A HA -0.271 4.011 4.320 -0.063 0.000 0.219 400 A C 2.159 179.691 177.584 -0.086 0.000 1.182 400 A CA 2.146 54.136 52.037 -0.078 0.000 0.633 400 A CB -1.229 17.735 19.000 -0.061 0.000 0.819 400 A HN 0.692 nan 8.150 nan 0.000 0.448 401 H N -0.234 118.817 119.070 -0.032 0.000 2.457 401 H HA -0.062 4.457 4.556 -0.063 0.000 0.297 401 H C 1.661 176.977 175.328 -0.020 0.000 1.092 401 H CA 1.504 57.536 56.048 -0.027 0.000 1.309 401 H CB -0.752 28.998 29.762 -0.020 0.000 1.382 401 H HN 0.465 nan 8.280 nan 0.000 0.535 402 L N 1.224 122.021 121.223 -0.711 0.000 2.362 402 L HA -0.002 4.300 4.340 -0.063 0.000 0.219 402 L C 0.786 177.537 176.870 -0.198 0.000 1.134 402 L CA 0.059 54.643 54.840 -0.426 0.000 0.807 402 L CB -0.039 41.776 42.059 -0.408 0.000 0.927 402 L HN 0.032 nan 8.230 nan 0.000 0.447 403 V N -0.665 119.154 119.914 -0.158 0.000 2.567 403 V HA 0.030 4.112 4.120 -0.063 0.000 0.289 403 V C 1.245 177.293 176.094 -0.077 0.000 1.049 403 V CA 0.144 62.379 62.300 -0.110 0.000 0.969 403 V CB 1.658 33.410 31.823 -0.119 0.000 0.995 403 V HN 0.016 nan 8.190 nan 0.000 0.471 404 T N 3.305 117.822 114.554 -0.062 0.000 3.086 404 T HA 0.174 4.486 4.350 -0.063 0.000 0.250 404 T C -0.727 173.951 174.700 -0.036 0.000 1.074 404 T CA -0.412 61.662 62.100 -0.044 0.000 0.988 404 T CB -0.337 68.507 68.868 -0.039 0.000 0.988 404 T HN 0.730 nan 8.240 nan 0.000 0.530 429 S N -0.340 115.418 115.700 0.098 0.000 2.444 429 S HA 0.135 4.567 4.470 -0.063 0.000 0.223 429 S C 1.821 176.434 174.600 0.021 0.000 1.054 429 S CA 0.837 59.064 58.200 0.044 0.000 0.947 429 S CB -0.271 62.942 63.200 0.020 0.000 0.850 429 S HN 0.169 nan 8.310 nan 0.000 0.527 430 L N 1.759 123.002 121.223 0.034 0.000 1.970 430 L HA 0.032 4.334 4.340 -0.063 0.000 0.212 430 L C 2.039 178.918 176.870 0.015 0.000 1.071 430 L CA 2.660 57.510 54.840 0.016 0.000 0.751 430 L CB -1.566 40.505 42.059 0.022 0.000 0.889 430 L HN 0.493 nan 8.230 nan 0.000 0.432 431 F N -0.171 119.740 119.950 -0.065 0.000 2.063 431 F HA -0.320 4.168 4.527 -0.066 0.000 0.298 431 F C 2.105 177.850 175.800 -0.093 0.000 1.105 431 F CA 2.376 60.323 58.000 -0.088 0.000 1.215 431 F CB -0.791 38.157 39.000 -0.088 0.000 0.972 431 F HN 0.206 nan 8.300 nan 0.000 0.483 432 L N 0.741 121.725 121.223 -0.398 0.000 2.056 432 L HA -0.149 4.153 4.340 -0.063 0.000 0.207 432 L C 2.561 179.213 176.870 -0.362 0.000 1.078 432 L CA 2.057 56.578 54.840 -0.531 0.000 0.749 432 L CB -1.017 40.945 42.059 -0.162 0.000 0.901 432 L HN 0.381 nan 8.230 nan 0.000 0.433 433 E N -0.754 119.326 120.200 -0.201 0.000 2.033 433 E HA -0.240 4.072 4.350 -0.063 0.000 0.199 433 E C 2.152 178.662 176.600 -0.150 0.000 1.011 433 E CA 2.212 58.531 56.400 -0.136 0.000 0.815 433 E CB -0.134 29.520 29.700 -0.076 0.000 0.755 433 E HN 0.312 nan 8.360 nan 0.000 0.451 434 V N 1.589 121.412 119.914 -0.152 0.000 2.231 434 V HA -0.313 3.769 4.120 -0.063 0.000 0.248 434 V C 2.619 178.624 176.094 -0.148 0.000 1.054 434 V CA 2.320 64.570 62.300 -0.083 0.000 1.015 434 V CB -0.620 31.164 31.823 -0.065 0.000 0.638 434 V HN 0.336 nan 8.190 nan 0.000 0.444 435 K N -0.527 119.622 120.400 -0.418 0.000 2.107 435 K HA -0.268 4.014 4.320 -0.063 0.000 0.211 435 K C 2.068 178.490 176.600 -0.296 0.000 1.049 435 K CA 1.970 57.942 56.287 -0.526 0.000 0.927 435 K CB -0.129 31.863 32.500 -0.847 0.000 0.714 435 K HN 0.442 nan 8.250 nan 0.000 0.452 436 E N 0.329 120.392 120.200 -0.228 0.000 2.435 436 E HA -0.058 4.254 4.350 -0.063 0.000 0.195 436 E C 1.969 178.522 176.600 -0.078 0.000 1.029 436 E CA 0.297 56.619 56.400 -0.131 0.000 0.865 436 E CB 0.160 29.788 29.700 -0.119 0.000 0.833 436 E HN 0.376 nan 8.360 nan 0.000 0.510 437 L N -0.445 120.747 121.223 -0.052 0.000 2.023 437 L HA -0.123 4.179 4.340 -0.063 0.000 0.205 437 L C 2.259 179.081 176.870 -0.081 0.000 1.073 437 L CA 0.999 55.804 54.840 -0.057 0.000 0.745 437 L CB -0.460 41.579 42.059 -0.033 0.000 0.900 437 L HN 0.055 nan 8.230 nan 0.000 0.435 438 F N 0.306 120.119 119.950 -0.229 0.000 2.095 438 F HA -0.238 4.247 4.527 -0.070 0.000 0.298 438 F C 2.366 178.034 175.800 -0.221 0.000 1.104 438 F CA 1.376 59.217 58.000 -0.265 0.000 1.232 438 F CB -0.742 38.081 39.000 -0.296 0.000 0.987 438 F HN -0.066 nan 8.300 nan 0.000 0.475 439 L N -0.721 120.502 121.223 0.001 0.000 2.187 439 L HA -0.246 4.056 4.340 -0.063 0.000 0.213 439 L C 2.579 179.433 176.870 -0.026 0.000 1.100 439 L CA 1.032 55.863 54.840 -0.015 0.000 0.765 439 L CB -0.936 41.112 42.059 -0.017 0.000 0.904 439 L HN 0.165 nan 8.230 nan 0.000 0.437 440 A N -0.106 122.682 122.820 -0.053 0.000 1.854 440 A HA -0.091 4.191 4.320 -0.063 0.000 0.214 440 A C 2.581 180.137 177.584 -0.046 0.000 1.192 440 A CA 1.410 53.420 52.037 -0.045 0.000 0.611 440 A CB -0.791 18.172 19.000 -0.062 0.000 0.832 440 A HN 0.348 nan 8.150 nan 0.000 0.442 441 A N -0.274 122.457 122.820 -0.150 0.000 1.869 441 A HA -0.167 4.115 4.320 -0.063 0.000 0.218 441 A C 2.208 179.771 177.584 -0.036 0.000 1.203 441 A CA 2.274 54.185 52.037 -0.210 0.000 0.638 441 A CB -1.396 17.087 19.000 -0.862 0.000 0.831 441 A HN 0.560 nan 8.150 nan 0.000 0.450 442 V N -0.380 119.493 119.914 -0.069 0.000 2.313 442 V HA -0.342 3.740 4.120 -0.063 0.000 0.253 442 V C 2.617 178.739 176.094 0.047 0.000 1.070 442 V CA 2.657 64.963 62.300 0.010 0.000 1.057 442 V CB -0.702 31.127 31.823 0.009 0.000 0.653 442 V HN 0.591 nan 8.190 nan 0.000 0.450 443 R N -1.280 119.243 120.500 0.038 0.000 2.313 443 R HA 0.160 4.462 4.340 -0.063 0.000 0.199 443 R C 1.971 178.310 176.300 0.066 0.000 0.958 443 R CA 0.188 56.316 56.100 0.046 0.000 1.047 443 R CB -0.126 30.193 30.300 0.033 0.000 0.955 443 R HN 0.478 nan 8.270 nan 0.000 0.481 444 L N -0.416 120.868 121.223 0.101 0.000 1.961 444 L HA -0.133 4.169 4.340 -0.063 0.000 0.210 444 L C 0.439 177.362 176.870 0.089 0.000 1.072 444 L CA 1.299 56.214 54.840 0.124 0.000 0.749 444 L CB -0.001 42.185 42.059 0.211 0.000 0.889 444 L HN 0.115 nan 8.230 nan 0.000 0.432 445 D N -1.264 119.196 120.400 0.100 0.000 2.420 445 D HA 0.190 4.792 4.640 -0.063 0.000 0.255 445 D C -2.029 174.313 176.300 0.070 0.000 1.185 445 D CA -1.878 52.165 54.000 0.070 0.000 0.904 445 D CB 1.281 42.119 40.800 0.063 0.000 1.102 445 D HN -0.090 nan 8.370 nan 0.000 0.534 446 P HA 0.039 nan 4.420 nan 0.000 0.249 446 P C 1.056 178.380 177.300 0.040 0.000 1.229 446 P CA 0.416 63.544 63.100 0.046 0.000 0.788 446 P CB 0.204 31.926 31.700 0.036 0.000 1.072 447 T N -3.944 110.633 114.554 0.039 0.000 3.054 447 T HA 0.099 4.411 4.350 -0.063 0.000 0.259 447 T C 0.830 175.551 174.700 0.035 0.000 1.092 447 T CA 0.190 62.309 62.100 0.032 0.000 1.121 447 T CB -0.494 68.390 68.868 0.026 0.000 0.912 447 T HN 0.111 nan 8.240 nan 0.000 0.489 448 S N 0.413 116.139 115.700 0.044 0.000 2.566 448 S HA 0.724 5.156 4.470 -0.063 0.000 0.298 448 S C -0.745 173.892 174.600 0.062 0.000 1.083 448 S CA -1.077 57.151 58.200 0.048 0.000 0.978 448 S CB 1.582 64.809 63.200 0.046 0.000 1.073 448 S HN 0.320 nan 8.310 nan 0.000 0.491 449 I N 1.957 122.563 120.570 0.060 0.000 2.330 449 I HA 0.197 4.329 4.170 -0.063 0.000 0.286 449 I C -0.258 175.911 176.117 0.087 0.000 1.025 449 I CA -0.386 60.952 61.300 0.064 0.000 1.197 449 I CB 0.800 38.825 38.000 0.042 0.000 1.358 449 I HN 0.658 nan 8.210 nan 0.000 0.467 450 D N 9.758 130.235 120.400 0.128 0.000 2.342 450 D HA 0.068 4.670 4.640 -0.063 0.000 0.260 450 D C -1.431 174.937 176.300 0.113 0.000 1.278 450 D CA -1.458 52.648 54.000 0.176 0.000 0.910 450 D CB 1.359 42.355 40.800 0.328 0.000 1.079 450 D HN 0.304 nan 8.370 nan 0.000 0.496 451 P HA -0.009 nan 4.420 nan 0.000 0.242 451 P C 0.369 177.674 177.300 0.008 0.000 1.197 451 P CA 0.303 63.424 63.100 0.035 0.000 0.765 451 P CB 0.709 32.430 31.700 0.035 0.000 0.936 452 D N -0.689 119.736 120.400 0.043 0.000 2.301 452 D HA -0.018 4.584 4.640 -0.063 0.000 0.206 452 D C 2.079 178.169 176.300 -0.351 0.000 0.979 452 D CA 0.457 54.387 54.000 -0.116 0.000 0.874 452 D CB -0.249 40.594 40.800 0.072 0.000 0.968 452 D HN -0.042 nan 8.370 nan 0.000 0.510 453 V N 1.447 121.263 119.914 -0.165 0.000 2.261 453 V HA -0.219 3.863 4.120 -0.063 0.000 0.246 453 V C 2.516 178.597 176.094 -0.023 0.000 1.047 453 V CA 1.480 63.719 62.300 -0.102 0.000 1.015 453 V CB -0.256 31.516 31.823 -0.086 0.000 0.642 453 V HN 0.162 nan 8.190 nan 0.000 0.446 454 Q N -1.064 118.696 119.800 -0.066 0.000 2.079 454 Q HA -0.221 4.081 4.340 -0.063 0.000 0.200 454 Q C 2.454 178.300 176.000 -0.257 0.000 0.974 454 Q CA 1.968 57.698 55.803 -0.122 0.000 0.840 454 Q CB -1.244 27.440 28.738 -0.089 0.000 0.898 454 Q HN 0.749 nan 8.270 nan 0.000 0.430 455 C N 0.635 119.805 119.300 -0.217 0.000 2.388 455 C HA -0.146 4.276 4.460 -0.063 0.000 0.277 455 C C 2.797 177.599 174.990 -0.312 0.000 1.210 455 C CA 1.565 60.441 59.018 -0.237 0.000 1.743 455 C CB -1.283 26.395 27.740 -0.102 0.000 2.047 455 C HN 0.654 nan 8.230 nan 0.000 0.458 456 G N 0.327 108.948 108.800 -0.298 0.000 2.491 456 G HA2 -0.259 3.663 3.960 -0.063 0.000 0.218 456 G HA3 -0.259 3.663 3.960 -0.063 0.000 0.218 456 G C 1.510 175.993 174.900 -0.696 0.000 1.180 456 G CA 1.264 46.093 45.100 -0.450 0.000 0.774 456 G HN 0.581 nan 8.290 nan 0.000 0.562 457 L N 1.525 122.397 121.223 -0.585 0.000 2.046 457 L HA 0.142 4.444 4.340 -0.063 0.000 0.208 457 L C 2.862 179.437 176.870 -0.492 0.000 1.077 457 L CA 2.392 56.883 54.840 -0.581 0.000 0.747 457 L CB -1.003 40.897 42.059 -0.264 0.000 0.896 457 L HN 0.188 nan 8.230 nan 0.000 0.432 458 G N -1.475 107.042 108.800 -0.472 0.000 2.408 458 G HA2 -0.174 3.748 3.960 -0.063 0.000 0.217 458 G HA3 -0.174 3.748 3.960 -0.063 0.000 0.217 458 G C 1.587 176.259 174.900 -0.379 0.000 1.150 458 G CA 0.889 45.634 45.100 -0.592 0.000 0.776 458 G HN 0.313 nan 8.290 nan 0.000 0.542 459 V N 0.829 120.560 119.914 -0.305 0.000 2.287 459 V HA -0.161 3.921 4.120 -0.063 0.000 0.248 459 V C 2.949 179.013 176.094 -0.050 0.000 1.053 459 V CA 1.669 63.965 62.300 -0.007 0.000 1.027 459 V CB -0.377 31.422 31.823 -0.041 0.000 0.646 459 V HN 0.366 nan 8.190 nan 0.000 0.447 460 L N -1.403 119.687 121.223 -0.221 0.000 1.994 460 L HA -0.185 4.117 4.340 -0.063 0.000 0.208 460 L C 2.371 179.217 176.870 -0.040 0.000 1.071 460 L CA 1.986 56.725 54.840 -0.169 0.000 0.745 460 L CB -0.722 41.089 42.059 -0.413 0.000 0.892 460 L HN 0.222 nan 8.230 nan 0.000 0.431 461 F N 0.063 119.981 119.950 -0.052 0.000 2.192 461 F HA -0.285 4.205 4.527 -0.062 0.000 0.301 461 F C 2.424 178.181 175.800 -0.071 0.000 1.079 461 F CA 1.367 59.342 58.000 -0.043 0.000 1.303 461 F CB -0.366 38.588 39.000 -0.077 0.000 1.024 461 F HN 0.214 nan 8.300 nan 0.000 0.494 462 N N 0.698 119.506 118.700 0.180 0.000 2.106 462 N HA -0.148 4.554 4.740 -0.063 0.000 0.188 462 N C 1.790 177.312 175.510 0.019 0.000 1.029 462 N CA 1.007 54.157 53.050 0.166 0.000 0.848 462 N CB -0.275 38.408 38.487 0.327 0.000 1.007 462 N HN 0.159 nan 8.380 nan 0.000 0.423 463 L N 0.012 121.241 121.223 0.010 0.000 2.013 463 L HA -0.223 4.079 4.340 -0.063 0.000 0.212 463 L C 2.334 179.082 176.870 -0.204 0.000 1.073 463 L CA 1.689 56.478 54.840 -0.085 0.000 0.753 463 L CB -0.828 41.166 42.059 -0.107 0.000 0.890 463 L HN 0.364 nan 8.230 nan 0.000 0.432 464 S N -0.653 114.932 115.700 -0.191 0.000 2.474 464 S HA -0.025 4.407 4.470 -0.063 0.000 0.235 464 S C 1.663 176.128 174.600 -0.225 0.000 0.997 464 S CA 0.706 58.777 58.200 -0.215 0.000 0.949 464 S CB -0.052 63.200 63.200 0.085 0.000 0.766 464 S HN 0.626 nan 8.310 nan 0.000 0.517 465 G N 0.845 109.405 108.800 -0.399 0.000 2.179 465 G HA2 -0.266 3.656 3.960 -0.063 0.000 0.260 465 G HA3 -0.266 3.656 3.960 -0.063 0.000 0.260 465 G C -0.196 174.292 174.900 -0.687 0.000 0.977 465 G CA 0.201 44.821 45.100 -0.800 0.000 0.641 465 G HN 0.629 nan 8.290 nan 0.000 0.533 466 E N 0.307 120.313 120.200 -0.323 0.000 1.791 466 E HA 0.378 4.690 4.350 -0.063 0.000 0.263 466 E C 0.857 177.351 176.600 -0.176 0.000 1.213 466 E CA -0.421 55.863 56.400 -0.194 0.000 0.991 466 E CB -0.044 29.595 29.700 -0.103 0.000 1.068 466 E HN 0.655 nan 8.360 nan 0.000 0.417 467 Y N 1.250 121.554 120.300 0.006 0.000 2.206 467 Y HA -0.160 4.351 4.550 -0.065 0.000 0.292 467 Y C 1.874 177.770 175.900 -0.007 0.000 1.123 467 Y CA 0.338 58.457 58.100 0.032 0.000 1.142 467 Y CB 0.248 38.730 38.460 0.036 0.000 1.006 467 Y HN 0.367 nan 8.280 nan 0.000 0.518 468 D N 0.661 121.129 120.400 0.113 0.000 2.172 468 D HA -0.197 4.405 4.640 -0.063 0.000 0.196 468 D C 1.722 177.984 176.300 -0.063 0.000 0.999 468 D CA 1.481 55.494 54.000 0.021 0.000 0.856 468 D CB -0.274 40.516 40.800 -0.016 0.000 0.934 468 D HN 0.377 nan 8.370 nan 0.000 0.453 469 K N 0.396 120.671 120.400 -0.209 0.000 2.097 469 K HA -0.002 4.280 4.320 -0.063 0.000 0.205 469 K C 2.168 178.606 176.600 -0.271 0.000 1.050 469 K CA 0.968 56.977 56.287 -0.463 0.000 0.938 469 K CB -0.024 31.766 32.500 -1.183 0.000 0.718 469 K HN 0.044 nan 8.250 nan 0.000 0.442 470 A N 1.056 123.853 122.820 -0.038 0.000 1.930 470 A HA -0.095 4.187 4.320 -0.063 0.000 0.217 470 A C 2.336 180.032 177.584 0.186 0.000 1.175 470 A CA 1.109 53.225 52.037 0.133 0.000 0.627 470 A CB -0.571 18.634 19.000 0.342 0.000 0.815 470 A HN 0.047 nan 8.150 nan 0.000 0.443 471 V N 1.025 121.062 119.914 0.206 0.000 2.282 471 V HA -0.307 3.775 4.120 -0.063 0.000 0.249 471 V C 2.161 178.308 176.094 0.088 0.000 1.057 471 V CA 2.413 64.822 62.300 0.180 0.000 1.032 471 V CB -0.819 31.062 31.823 0.097 0.000 0.645 471 V HN 0.545 nan 8.190 nan 0.000 0.447 472 D N -0.696 119.711 120.400 0.012 0.000 2.149 472 D HA -0.161 4.441 4.640 -0.063 0.000 0.198 472 D C 2.160 178.443 176.300 -0.028 0.000 0.990 472 D CA 1.747 55.737 54.000 -0.016 0.000 0.839 472 D CB -0.313 40.460 40.800 -0.045 0.000 0.948 472 D HN 0.498 nan 8.370 nan 0.000 0.460 473 C N 0.287 119.544 119.300 -0.072 0.000 2.496 473 C HA -0.101 4.321 4.460 -0.063 0.000 0.281 473 C C 2.658 177.544 174.990 -0.172 0.000 1.250 473 C CA 0.107 59.026 59.018 -0.166 0.000 1.717 473 C CB -1.424 26.124 27.740 -0.320 0.000 2.082 473 C HN 0.257 nan 8.230 nan 0.000 0.472 474 F N 1.231 121.155 119.950 -0.044 0.000 2.120 474 F HA -0.217 4.268 4.527 -0.069 0.000 0.300 474 F C 2.656 178.355 175.800 -0.169 0.000 1.095 474 F CA 1.874 59.809 58.000 -0.108 0.000 1.249 474 F CB -1.160 37.779 39.000 -0.101 0.000 0.995 474 F HN 0.200 nan 8.300 nan 0.000 0.480 475 T N -0.160 114.423 114.554 0.048 0.000 2.684 475 T HA -0.249 4.063 4.350 -0.063 0.000 0.267 475 T C 2.196 176.863 174.700 -0.054 0.000 1.036 475 T CA 1.459 63.533 62.100 -0.043 0.000 1.148 475 T CB -0.561 68.302 68.868 -0.008 0.000 0.863 475 T HN 0.358 nan 8.240 nan 0.000 0.436 476 A N 1.112 123.910 122.820 -0.036 0.000 1.929 476 A HA 0.343 4.625 4.320 -0.063 0.000 0.216 476 A C 2.647 180.212 177.584 -0.032 0.000 1.176 476 A CA 1.518 53.539 52.037 -0.027 0.000 0.628 476 A CB -1.028 17.961 19.000 -0.017 0.000 0.816 476 A HN 0.483 nan 8.150 nan 0.000 0.444 477 A N -0.137 122.655 122.820 -0.047 0.000 1.948 477 A HA -0.129 4.153 4.320 -0.063 0.000 0.220 477 A C 2.149 179.693 177.584 -0.066 0.000 1.177 477 A CA 1.658 53.669 52.037 -0.043 0.000 0.636 477 A CB -0.593 18.383 19.000 -0.040 0.000 0.815 477 A HN 0.476 nan 8.150 nan 0.000 0.449 478 L N 0.237 121.381 121.223 -0.133 0.000 2.156 478 L HA -0.102 4.200 4.340 -0.063 0.000 0.208 478 L C 2.533 179.346 176.870 -0.095 0.000 1.095 478 L CA 1.253 55.954 54.840 -0.231 0.000 0.770 478 L CB -0.238 41.472 42.059 -0.582 0.000 0.914 478 L HN 0.575 nan 8.230 nan 0.000 0.439 479 S N -1.611 114.061 115.700 -0.046 0.000 2.803 479 S HA 0.014 4.446 4.470 -0.063 0.000 0.226 479 S C 1.123 175.738 174.600 0.025 0.000 0.962 479 S CA 0.257 58.465 58.200 0.013 0.000 0.968 479 S CB 0.018 63.228 63.200 0.017 0.000 0.786 479 S HN 0.180 nan 8.310 nan 0.000 0.527 480 V N -0.118 119.807 119.914 0.018 0.000 3.350 480 V HA 0.340 4.422 4.120 -0.063 0.000 0.246 480 V C 0.883 177.003 176.094 0.043 0.000 1.363 480 V CA 0.039 62.359 62.300 0.034 0.000 1.162 480 V CB 0.090 31.933 31.823 0.033 0.000 0.947 480 V HN 0.362 nan 8.190 nan 0.000 0.454 481 R N 1.551 122.070 120.500 0.031 0.000 2.868 481 R HA 0.265 4.567 4.340 -0.063 0.000 0.289 481 R C -2.146 174.203 176.300 0.081 0.000 1.443 481 R CA -1.316 54.815 56.100 0.051 0.000 1.651 481 R CB 0.850 31.169 30.300 0.031 0.000 1.242 481 R HN 0.300 nan 8.270 nan 0.000 0.621 482 P HA -0.060 nan 4.420 nan 0.000 0.242 482 P C -0.246 177.311 177.300 0.428 0.000 1.197 482 P CA 0.730 63.998 63.100 0.281 0.000 0.765 482 P CB 0.351 32.197 31.700 0.243 0.000 0.936 483 N N -0.188 118.689 118.700 0.296 0.000 2.238 483 N HA 0.021 4.723 4.740 -0.063 0.000 0.222 483 N C 0.044 175.750 175.510 0.327 0.000 1.133 483 N CA 0.051 53.286 53.050 0.309 0.000 0.854 483 N CB 0.070 38.674 38.487 0.196 0.000 1.041 483 N HN 0.082 nan 8.380 nan 0.000 0.510 484 D N 1.073 121.627 120.400 0.258 0.000 2.435 484 D HA -0.022 4.580 4.640 -0.063 0.000 0.230 484 D C 1.144 177.573 176.300 0.216 0.000 1.215 484 D CA -0.458 53.603 54.000 0.101 0.000 0.947 484 D CB 0.236 41.016 40.800 -0.032 0.000 1.048 484 D HN 0.327 nan 8.370 nan 0.000 0.512 485 Y N 2.539 122.947 120.300 0.180 0.000 2.242 485 Y HA -0.136 4.380 4.550 -0.057 0.000 0.291 485 Y C 1.908 177.835 175.900 0.045 0.000 1.137 485 Y CA 0.147 58.344 58.100 0.162 0.000 1.181 485 Y CB -0.335 38.085 38.460 -0.067 0.000 0.989 485 Y HN 0.238 nan 8.280 nan 0.000 0.527 486 L N 1.445 122.357 121.223 -0.517 0.000 2.021 486 L HA -0.245 4.057 4.340 -0.063 0.000 0.215 486 L C 2.043 178.900 176.870 -0.021 0.000 1.074 486 L CA 2.109 56.829 54.840 -0.200 0.000 0.760 486 L CB -1.048 40.833 42.059 -0.295 0.000 0.889 486 L HN 0.550 nan 8.230 nan 0.000 0.433 487 L N -2.510 118.666 121.223 -0.078 0.000 2.109 487 L HA -0.215 4.087 4.340 -0.063 0.000 0.207 487 L C 2.489 179.233 176.870 -0.211 0.000 1.086 487 L CA 1.179 55.935 54.840 -0.139 0.000 0.760 487 L CB -0.657 41.303 42.059 -0.166 0.000 0.910 487 L HN 0.304 nan 8.230 nan 0.000 0.437 488 W N 0.938 122.248 121.300 0.018 0.000 2.315 488 W HA -0.283 4.338 4.660 -0.065 0.000 0.323 488 W C 2.639 179.156 176.519 -0.004 0.000 1.233 488 W CA 1.818 59.173 57.345 0.017 0.000 1.267 488 W CB -0.662 28.842 29.460 0.073 0.000 1.160 488 W HN 0.237 nan 8.180 nan 0.000 0.474 489 N N 0.549 119.482 118.700 0.389 0.000 2.061 489 N HA -0.234 4.468 4.740 -0.063 0.000 0.193 489 N C 1.635 177.233 175.510 0.148 0.000 1.030 489 N CA 2.201 55.483 53.050 0.388 0.000 0.856 489 N CB -0.314 38.475 38.487 0.504 0.000 1.023 489 N HN -0.002 nan 8.380 nan 0.000 0.424 490 K N -0.436 119.923 120.400 -0.067 0.000 2.063 490 K HA -0.169 4.113 4.320 -0.063 0.000 0.208 490 K C 1.884 178.120 176.600 -0.607 0.000 1.048 490 K CA 1.199 57.234 56.287 -0.419 0.000 0.928 490 K CB -0.380 31.660 32.500 -0.767 0.000 0.713 490 K HN 0.272 nan 8.250 nan 0.000 0.442 491 L N 0.676 121.616 121.223 -0.472 0.000 2.156 491 L HA 0.003 4.305 4.340 -0.063 0.000 0.208 491 L C 2.078 178.825 176.870 -0.206 0.000 1.095 491 L CA 1.556 56.220 54.840 -0.293 0.000 0.770 491 L CB -0.726 41.233 42.059 -0.168 0.000 0.914 491 L HN 0.142 nan 8.230 nan 0.000 0.439 492 G N -0.677 107.969 108.800 -0.257 0.000 2.469 492 G HA2 -0.306 3.616 3.960 -0.063 0.000 0.219 492 G HA3 -0.306 3.616 3.960 -0.063 0.000 0.219 492 G C 1.511 176.244 174.900 -0.278 0.000 1.150 492 G CA 0.944 45.654 45.100 -0.650 0.000 0.763 492 G HN 0.613 nan 8.290 nan 0.000 0.561 493 A N 0.163 122.960 122.820 -0.038 0.000 1.835 493 A HA 0.083 4.365 4.320 -0.063 0.000 0.213 493 A C 2.510 180.053 177.584 -0.069 0.000 1.210 493 A CA 2.342 54.400 52.037 0.035 0.000 0.605 493 A CB -1.099 17.923 19.000 0.037 0.000 0.860 493 A HN 0.262 nan 8.150 nan 0.000 0.447 494 T N 1.050 115.565 114.554 -0.066 0.000 2.714 494 T HA -0.237 4.075 4.350 -0.063 0.000 0.268 494 T C 1.770 176.438 174.700 -0.052 0.000 1.036 494 T CA 1.816 63.923 62.100 0.012 0.000 1.148 494 T CB -0.585 68.385 68.868 0.171 0.000 0.856 494 T HN 0.329 nan 8.240 nan 0.000 0.462 495 L N 0.479 121.663 121.223 -0.065 0.000 2.017 495 L HA -0.094 4.208 4.340 -0.063 0.000 0.208 495 L C 3.066 179.878 176.870 -0.095 0.000 1.073 495 L CA 1.361 56.158 54.840 -0.072 0.000 0.745 495 L CB -0.667 41.339 42.059 -0.089 0.000 0.894 495 L HN 0.272 nan 8.230 nan 0.000 0.432 496 A N -0.072 122.692 122.820 -0.093 0.000 1.972 496 A HA -0.206 4.076 4.320 -0.063 0.000 0.219 496 A C 1.994 179.485 177.584 -0.156 0.000 1.169 496 A CA 1.808 53.801 52.037 -0.074 0.000 0.635 496 A CB -0.558 18.446 19.000 0.007 0.000 0.810 496 A HN 0.440 nan 8.150 nan 0.000 0.446 497 N N 0.203 118.729 118.700 -0.291 0.000 2.223 497 N HA -0.084 4.618 4.740 -0.063 0.000 0.185 497 N C 1.558 176.749 175.510 -0.533 0.000 1.016 497 N CA 1.348 54.039 53.050 -0.598 0.000 0.863 497 N CB -0.522 37.205 38.487 -1.268 0.000 0.983 497 N HN 0.468 nan 8.380 nan 0.000 0.429 498 G N -0.134 108.486 108.800 -0.300 0.000 3.233 498 G HA2 -0.047 3.875 3.960 -0.063 0.000 0.227 498 G HA3 -0.047 3.875 3.960 -0.063 0.000 0.227 498 G C 0.040 174.907 174.900 -0.055 0.000 1.175 498 G CA -0.259 44.784 45.100 -0.096 0.000 0.781 498 G HN 0.126 nan 8.290 nan 0.000 0.542 499 N N 0.004 118.658 118.700 -0.077 0.000 2.776 499 N HA -0.133 4.569 4.740 -0.063 0.000 0.249 499 N C 0.122 175.616 175.510 -0.028 0.000 1.111 499 N CA 0.748 53.773 53.050 -0.042 0.000 0.711 499 N CB -1.275 37.199 38.487 -0.023 0.000 1.065 499 N HN 0.570 nan 8.380 nan 0.000 0.556 500 Q N -0.740 119.039 119.800 -0.035 0.000 2.916 500 Q HA 0.321 4.623 4.340 -0.063 0.000 0.314 500 Q C 0.575 176.558 176.000 -0.028 0.000 1.194 500 Q CA -0.208 55.580 55.803 -0.026 0.000 1.079 500 Q CB 0.485 29.208 28.738 -0.024 0.000 1.322 500 Q HN 0.130 nan 8.270 nan 0.000 0.500 501 S N 0.937 116.628 115.700 -0.015 0.000 2.402 501 S HA -0.150 4.282 4.470 -0.063 0.000 0.229 501 S C 1.629 176.226 174.600 -0.004 0.000 1.021 501 S CA 1.023 59.222 58.200 -0.003 0.000 0.974 501 S CB 0.226 63.433 63.200 0.011 0.000 0.800 501 S HN 0.471 nan 8.310 nan 0.000 0.484 502 E N 1.586 121.781 120.200 -0.009 0.000 2.023 502 E HA -0.165 4.147 4.350 -0.063 0.000 0.196 502 E C 1.898 178.484 176.600 -0.023 0.000 1.003 502 E CA 1.544 57.939 56.400 -0.010 0.000 0.809 502 E CB -0.222 29.473 29.700 -0.008 0.000 0.755 502 E HN 0.382 nan 8.360 nan 0.000 0.449 503 E N 0.046 120.228 120.200 -0.029 0.000 2.085 503 E HA -0.154 4.158 4.350 -0.063 0.000 0.194 503 E C 1.924 178.464 176.600 -0.100 0.000 0.994 503 E CA 1.342 57.719 56.400 -0.039 0.000 0.801 503 E CB -0.492 29.194 29.700 -0.023 0.000 0.743 503 E HN 0.363 nan 8.360 nan 0.000 0.453 504 A N 0.596 123.335 122.820 -0.135 0.000 1.948 504 A HA -0.219 4.063 4.320 -0.063 0.000 0.220 504 A C 2.473 179.806 177.584 -0.418 0.000 1.177 504 A CA 1.642 53.489 52.037 -0.317 0.000 0.636 504 A CB -0.859 18.044 19.000 -0.162 0.000 0.815 504 A HN 0.157 nan 8.150 nan 0.000 0.449 505 V N -0.263 119.592 119.914 -0.099 0.000 2.237 505 V HA -0.277 3.805 4.120 -0.063 0.000 0.245 505 V C 3.081 179.147 176.094 -0.047 0.000 1.046 505 V CA 2.090 64.398 62.300 0.014 0.000 1.007 505 V CB -1.410 30.429 31.823 0.027 0.000 0.638 505 V HN 0.658 nan 8.190 nan 0.000 0.445 506 A N 0.152 122.932 122.820 -0.067 0.000 1.869 506 A HA -0.282 4.000 4.320 -0.063 0.000 0.218 506 A C 2.446 179.967 177.584 -0.106 0.000 1.203 506 A CA 2.909 54.902 52.037 -0.074 0.000 0.638 506 A CB -1.166 17.808 19.000 -0.044 0.000 0.831 506 A HN 0.663 nan 8.150 nan 0.000 0.450 507 A N -1.355 121.409 122.820 -0.095 0.000 1.908 507 A HA -0.121 4.161 4.320 -0.063 0.000 0.218 507 A C 2.101 179.659 177.584 -0.044 0.000 1.181 507 A CA 1.716 53.765 52.037 0.019 0.000 0.627 507 A CB -0.904 18.075 19.000 -0.035 0.000 0.818 507 A HN 0.704 nan 8.150 nan 0.000 0.445 508 Y N -0.713 119.618 120.300 0.053 0.000 2.109 508 Y HA -0.181 4.330 4.550 -0.066 0.000 0.285 508 Y C 2.706 178.579 175.900 -0.046 0.000 1.131 508 Y CA 1.348 59.461 58.100 0.022 0.000 1.121 508 Y CB -0.416 38.023 38.460 -0.033 0.000 0.987 508 Y HN 0.136 nan 8.280 nan 0.000 0.495 509 R N 0.117 120.633 120.500 0.026 0.000 2.140 509 R HA -0.284 4.018 4.340 -0.063 0.000 0.250 509 R C 2.310 178.535 176.300 -0.125 0.000 1.150 509 R CA 2.084 58.153 56.100 -0.051 0.000 0.966 509 R CB -0.443 29.815 30.300 -0.070 0.000 0.869 509 R HN 0.204 nan 8.270 nan 0.000 0.445 510 R N 0.865 121.210 120.500 -0.259 0.000 2.075 510 R HA -0.046 4.256 4.340 -0.063 0.000 0.232 510 R C 2.056 178.102 176.300 -0.425 0.000 1.126 510 R CA 1.730 57.517 56.100 -0.521 0.000 0.963 510 R CB -0.659 28.967 30.300 -1.123 0.000 0.858 510 R HN 0.244 nan 8.270 nan 0.000 0.435 511 A N 0.549 123.269 122.820 -0.167 0.000 1.917 511 A HA -0.150 4.132 4.320 -0.063 0.000 0.219 511 A C 2.219 179.847 177.584 0.075 0.000 1.182 511 A CA 1.772 53.890 52.037 0.135 0.000 0.633 511 A CB -0.675 18.573 19.000 0.415 0.000 0.819 511 A HN 0.381 nan 8.150 nan 0.000 0.448 512 L N -1.071 120.176 121.223 0.041 0.000 2.217 512 L HA -0.126 4.176 4.340 -0.063 0.000 0.211 512 L C 2.481 179.322 176.870 -0.047 0.000 1.107 512 L CA 1.156 56.006 54.840 0.016 0.000 0.783 512 L CB -0.417 41.649 42.059 0.012 0.000 0.919 512 L HN 0.448 nan 8.230 nan 0.000 0.442 513 E N 0.243 120.391 120.200 -0.085 0.000 2.077 513 E HA -0.191 4.121 4.350 -0.063 0.000 0.193 513 E C 2.192 178.731 176.600 -0.101 0.000 0.989 513 E CA 1.108 57.450 56.400 -0.095 0.000 0.800 513 E CB -0.069 29.555 29.700 -0.127 0.000 0.746 513 E HN 0.454 nan 8.360 nan 0.000 0.452 514 L N -0.177 120.977 121.223 -0.115 0.000 2.418 514 L HA 0.011 4.313 4.340 -0.063 0.000 0.218 514 L C 0.933 177.644 176.870 -0.265 0.000 1.125 514 L CA 0.476 55.249 54.840 -0.112 0.000 0.835 514 L CB 0.379 42.436 42.059 -0.004 0.000 0.953 514 L HN 0.016 nan 8.230 nan 0.000 0.454 515 Q N -1.233 118.384 119.800 -0.304 0.000 3.068 515 Q HA 0.169 4.471 4.340 -0.063 0.000 0.209 515 Q C -2.123 173.780 176.000 -0.162 0.000 0.802 515 Q CA -1.059 54.496 55.803 -0.414 0.000 0.848 515 Q CB 1.780 29.860 28.738 -1.097 0.000 1.459 515 Q HN -0.117 nan 8.270 nan 0.000 0.455 516 P HA -0.143 nan 4.420 nan 0.000 0.217 516 P C 1.006 178.314 177.300 0.013 0.000 1.151 516 P CA 1.625 64.709 63.100 -0.027 0.000 0.849 516 P CB 0.299 31.980 31.700 -0.032 0.000 0.787 517 G N -2.892 105.915 108.800 0.011 0.000 3.088 517 G HA2 -0.141 3.781 3.960 -0.063 0.000 0.212 517 G HA3 -0.141 3.781 3.960 -0.063 0.000 0.212 517 G C -0.093 174.889 174.900 0.136 0.000 1.173 517 G CA -0.113 45.018 45.100 0.051 0.000 0.779 517 G HN 0.191 nan 8.290 nan 0.000 0.540 518 Y N 2.775 123.064 120.300 -0.018 0.000 2.623 518 Y HA 0.197 4.706 4.550 -0.068 0.000 0.341 518 Y C 1.644 177.568 175.900 0.039 0.000 1.292 518 Y CA -2.059 56.066 58.100 0.042 0.000 1.840 518 Y CB -0.337 38.175 38.460 0.086 0.000 1.865 518 Y HN 0.013 nan 8.280 nan 0.000 0.440 519 I N 1.929 122.493 120.570 -0.010 0.000 2.121 519 I HA -0.452 3.680 4.170 -0.063 0.000 0.243 519 I C 2.596 178.638 176.117 -0.125 0.000 1.047 519 I CA 2.075 63.336 61.300 -0.066 0.000 1.308 519 I CB -0.860 37.094 38.000 -0.077 0.000 1.015 519 I HN 0.556 nan 8.210 nan 0.000 0.410 520 R N 0.863 121.198 120.500 -0.274 0.000 2.103 520 R HA -0.168 4.134 4.340 -0.063 0.000 0.242 520 R C 2.212 178.377 176.300 -0.226 0.000 1.142 520 R CA 2.304 58.256 56.100 -0.247 0.000 0.960 520 R CB -0.637 29.426 30.300 -0.394 0.000 0.858 520 R HN 0.227 nan 8.270 nan 0.000 0.439 521 S N 0.551 116.094 115.700 -0.261 0.000 2.368 521 S HA -0.075 4.357 4.470 -0.063 0.000 0.224 521 S C 1.871 176.343 174.600 -0.213 0.000 1.029 521 S CA 1.201 59.309 58.200 -0.153 0.000 0.988 521 S CB -0.299 63.016 63.200 0.192 0.000 0.838 521 S HN 0.415 nan 8.310 nan 0.000 0.462 522 R N -0.367 120.074 120.500 -0.099 0.000 2.119 522 R HA -0.207 4.095 4.340 -0.063 0.000 0.246 522 R C 2.227 178.485 176.300 -0.070 0.000 1.146 522 R CA 1.920 57.959 56.100 -0.102 0.000 0.962 522 R CB -0.412 29.881 30.300 -0.013 0.000 0.863 522 R HN 0.522 nan 8.270 nan 0.000 0.442 523 Y N 1.234 121.442 120.300 -0.153 0.000 2.130 523 Y HA -0.121 4.390 4.550 -0.065 0.000 0.287 523 Y C 1.907 177.734 175.900 -0.123 0.000 1.124 523 Y CA 1.440 59.528 58.100 -0.021 0.000 1.118 523 Y CB -0.700 37.706 38.460 -0.090 0.000 0.994 523 Y HN 0.069 nan 8.280 nan 0.000 0.497 524 N N 0.818 119.204 118.700 -0.524 0.000 2.171 524 N HA -0.284 4.418 4.740 -0.063 0.000 0.200 524 N C 1.881 176.885 175.510 -0.845 0.000 0.991 524 N CA 2.036 54.501 53.050 -0.976 0.000 0.906 524 N CB -0.914 36.470 38.487 -1.838 0.000 1.060 524 N HN 0.459 nan 8.380 nan 0.000 0.510 525 L N 0.813 121.638 121.223 -0.664 0.000 1.970 525 L HA -0.059 4.243 4.340 -0.063 0.000 0.212 525 L C 2.269 179.011 176.870 -0.213 0.000 1.071 525 L CA 2.332 57.017 54.840 -0.258 0.000 0.751 525 L CB -1.295 40.537 42.059 -0.379 0.000 0.889 525 L HN 0.214 nan 8.230 nan 0.000 0.432 526 G N -0.124 108.537 108.800 -0.232 0.000 2.553 526 G HA2 -0.351 3.571 3.960 -0.063 0.000 0.218 526 G HA3 -0.351 3.571 3.960 -0.063 0.000 0.218 526 G C 1.668 176.462 174.900 -0.176 0.000 1.195 526 G CA 1.538 46.362 45.100 -0.459 0.000 0.779 526 G HN 0.489 nan 8.290 nan 0.000 0.577 527 I N 0.692 121.313 120.570 0.085 0.000 2.118 527 I HA -0.241 3.891 4.170 -0.063 0.000 0.241 527 I C 3.092 179.208 176.117 -0.002 0.000 1.070 527 I CA 1.624 62.935 61.300 0.018 0.000 1.327 527 I CB -0.258 37.575 38.000 -0.279 0.000 1.034 527 I HN 0.130 nan 8.210 nan 0.000 0.405 528 S N -0.418 115.277 115.700 -0.009 0.000 2.400 528 S HA -0.206 4.226 4.470 -0.063 0.000 0.232 528 S C 2.144 176.770 174.600 0.043 0.000 1.025 528 S CA 1.277 59.510 58.200 0.055 0.000 0.993 528 S CB -0.456 62.833 63.200 0.148 0.000 0.808 528 S HN 0.496 nan 8.310 nan 0.000 0.478 529 C N 1.764 121.080 119.300 0.027 0.000 2.413 529 C HA -0.094 4.328 4.460 -0.063 0.000 0.278 529 C C 2.493 177.518 174.990 0.059 0.000 1.224 529 C CA 0.455 59.489 59.018 0.027 0.000 1.732 529 C CB -1.375 26.365 27.740 0.001 0.000 2.050 529 C HN 0.548 nan 8.230 nan 0.000 0.463 530 I N 1.508 122.134 120.570 0.092 0.000 2.113 530 I HA -0.268 3.864 4.170 -0.063 0.000 0.242 530 I C 2.130 178.343 176.117 0.159 0.000 1.064 530 I CA 1.887 63.304 61.300 0.195 0.000 1.320 530 I CB -1.536 36.555 38.000 0.152 0.000 1.028 530 I HN 0.463 nan 8.210 nan 0.000 0.406 531 N N 1.047 119.800 118.700 0.089 0.000 2.184 531 N HA -0.181 4.521 4.740 -0.063 0.000 0.190 531 N C 1.767 177.309 175.510 0.054 0.000 1.011 531 N CA 1.299 54.386 53.050 0.062 0.000 0.867 531 N CB -0.326 38.182 38.487 0.035 0.000 0.993 531 N HN 0.420 nan 8.380 nan 0.000 0.433 532 L N -0.834 120.413 121.223 0.041 0.000 2.592 532 L HA 0.185 4.487 4.340 -0.063 0.000 0.227 532 L C 1.215 178.065 176.870 -0.033 0.000 1.127 532 L CA 0.179 55.023 54.840 0.008 0.000 0.884 532 L CB 0.037 42.095 42.059 -0.001 0.000 1.065 532 L HN 0.179 nan 8.230 nan 0.000 0.457 533 G N 0.243 109.019 108.800 -0.039 0.000 2.148 533 G HA2 -0.300 3.622 3.960 -0.063 0.000 0.254 533 G HA3 -0.300 3.622 3.960 -0.063 0.000 0.254 533 G C 0.435 175.030 174.900 -0.507 0.000 0.981 533 G CA 0.106 45.016 45.100 -0.317 0.000 0.670 533 G HN 0.443 nan 8.290 nan 0.000 0.528 534 A N 0.269 122.959 122.820 -0.218 0.000 3.056 534 A HA 0.650 4.932 4.320 -0.063 0.000 0.274 534 A C 0.970 178.515 177.584 -0.064 0.000 1.661 534 A CA 0.619 52.565 52.037 -0.151 0.000 1.363 534 A CB -0.550 18.409 19.000 -0.069 0.000 1.139 534 A HN 0.704 nan 8.150 nan 0.000 0.598 535 H N -0.197 118.865 119.070 -0.014 0.000 2.428 535 H HA -0.088 4.429 4.556 -0.064 0.000 0.296 535 H C 2.346 177.654 175.328 -0.034 0.000 1.062 535 H CA 1.237 57.280 56.048 -0.008 0.000 1.350 535 H CB 0.315 30.100 29.762 0.039 0.000 1.403 535 H HN 0.580 nan 8.280 nan 0.000 0.533 536 R N 1.644 122.191 120.500 0.078 0.000 2.062 536 R HA -0.124 4.178 4.340 -0.063 0.000 0.231 536 R C 2.158 178.410 176.300 -0.080 0.000 1.136 536 R CA 1.753 57.885 56.100 0.053 0.000 0.948 536 R CB -0.372 29.966 30.300 0.063 0.000 0.845 536 R HN 0.400 nan 8.270 nan 0.000 0.430 537 E N -0.547 119.570 120.200 -0.138 0.000 2.038 537 E HA -0.212 4.100 4.350 -0.063 0.000 0.195 537 E C 1.706 178.024 176.600 -0.469 0.000 1.000 537 E CA 1.499 57.714 56.400 -0.310 0.000 0.803 537 E CB -0.254 29.302 29.700 -0.240 0.000 0.750 537 E HN 0.430 nan 8.360 nan 0.000 0.448 538 A N 0.412 123.038 122.820 -0.323 0.000 1.978 538 A HA -0.144 4.138 4.320 -0.063 0.000 0.220 538 A C 2.360 179.511 177.584 -0.723 0.000 1.170 538 A CA 1.417 53.144 52.037 -0.517 0.000 0.636 538 A CB -0.525 18.279 19.000 -0.327 0.000 0.810 538 A HN 0.240 nan 8.150 nan 0.000 0.448 539 V N -0.122 119.569 119.914 -0.372 0.000 2.358 539 V HA -0.266 3.816 4.120 -0.063 0.000 0.246 539 V C 2.378 178.230 176.094 -0.402 0.000 1.047 539 V CA 2.229 64.325 62.300 -0.340 0.000 1.035 539 V CB -0.832 30.727 31.823 -0.440 0.000 0.658 539 V HN 0.640 nan 8.190 nan 0.000 0.452 540 E N -0.755 119.202 120.200 -0.405 0.000 2.038 540 E HA -0.246 4.066 4.350 -0.063 0.000 0.195 540 E C 2.291 178.741 176.600 -0.250 0.000 1.000 540 E CA 1.615 57.818 56.400 -0.328 0.000 0.803 540 E CB -0.246 29.250 29.700 -0.340 0.000 0.750 540 E HN 0.650 nan 8.360 nan 0.000 0.448 541 H N -0.210 118.708 119.070 -0.254 0.000 2.352 541 H HA -0.139 4.380 4.556 -0.062 0.000 0.299 541 H C 2.066 177.346 175.328 -0.080 0.000 1.097 541 H CA 1.219 57.140 56.048 -0.211 0.000 1.311 541 H CB -0.614 28.956 29.762 -0.321 0.000 1.377 541 H HN 0.266 nan 8.280 nan 0.000 0.504 542 F N 0.234 120.189 119.950 0.009 0.000 2.234 542 F HA -0.111 4.377 4.527 -0.064 0.000 0.299 542 F C 2.463 178.137 175.800 -0.210 0.000 1.087 542 F CA 0.089 58.039 58.000 -0.082 0.000 1.340 542 F CB -0.110 38.830 39.000 -0.099 0.000 1.031 542 F HN 0.017 nan 8.300 nan 0.000 0.500 543 L N -0.192 121.003 121.223 -0.047 0.000 2.131 543 L HA -0.131 4.171 4.340 -0.063 0.000 0.206 543 L C 2.208 179.026 176.870 -0.087 0.000 1.087 543 L CA 1.007 55.763 54.840 -0.140 0.000 0.767 543 L CB -0.603 41.361 42.059 -0.158 0.000 0.917 543 L HN 0.104 nan 8.230 nan 0.000 0.441 544 E N 0.556 120.733 120.200 -0.037 0.000 2.007 544 E HA -0.305 4.007 4.350 -0.063 0.000 0.203 544 E C 2.287 178.877 176.600 -0.016 0.000 1.020 544 E CA 1.457 57.853 56.400 -0.006 0.000 0.845 544 E CB -0.302 29.423 29.700 0.042 0.000 0.779 544 E HN 0.467 nan 8.360 nan 0.000 0.466 545 A N 1.386 124.207 122.820 0.001 0.000 1.881 545 A HA -0.273 4.009 4.320 -0.063 0.000 0.219 545 A C 2.295 179.824 177.584 -0.092 0.000 1.215 545 A CA 1.952 53.972 52.037 -0.028 0.000 0.648 545 A CB -1.190 17.810 19.000 0.001 0.000 0.832 545 A HN 0.237 nan 8.150 nan 0.000 0.455 546 L N -0.759 120.365 121.223 -0.164 0.000 2.051 546 L HA -0.287 4.015 4.340 -0.063 0.000 0.214 546 L C 2.603 179.406 176.870 -0.112 0.000 1.076 546 L CA 1.781 56.480 54.840 -0.235 0.000 0.758 546 L CB -0.669 41.114 42.059 -0.461 0.000 0.890 546 L HN 0.502 nan 8.230 nan 0.000 0.433 547 N N 0.056 118.712 118.700 -0.073 0.000 2.106 547 N HA -0.162 4.540 4.740 -0.063 0.000 0.188 547 N C 1.893 177.398 175.510 -0.009 0.000 1.029 547 N CA 1.439 54.475 53.050 -0.022 0.000 0.848 547 N CB -0.119 38.362 38.487 -0.010 0.000 1.007 547 N HN 0.215 nan 8.380 nan 0.000 0.423 548 M N 0.231 119.822 119.600 -0.015 0.000 2.267 548 M HA -0.195 4.247 4.480 -0.063 0.000 0.263 548 M C 1.924 178.222 176.300 -0.004 0.000 1.063 548 M CA 1.363 56.660 55.300 -0.005 0.000 1.090 548 M CB -0.245 32.353 32.600 -0.003 0.000 1.392 548 M HN 0.280 nan 8.290 nan 0.000 0.422 549 Q N -0.489 119.300 119.800 -0.017 0.000 2.083 549 Q HA -0.141 4.161 4.340 -0.063 0.000 0.198 549 Q C 2.099 178.106 176.000 0.012 0.000 0.969 549 Q CA 1.112 56.909 55.803 -0.010 0.000 0.838 549 Q CB -0.066 28.652 28.738 -0.034 0.000 0.900 549 Q HN 0.422 nan 8.270 nan 0.000 0.436 550 R N 0.870 121.382 120.500 0.020 0.000 2.148 550 R HA -0.095 4.207 4.340 -0.063 0.000 0.227 550 R C 1.471 177.789 176.300 0.029 0.000 1.103 550 R CA 1.153 57.277 56.100 0.039 0.000 0.983 550 R CB 0.195 30.528 30.300 0.056 0.000 0.874 550 R HN -0.004 nan 8.270 nan 0.000 0.451 551 K N -0.479 119.933 120.400 0.020 0.000 2.426 551 K HA 0.077 4.359 4.320 -0.063 0.000 0.193 551 K C 0.202 176.812 176.600 0.016 0.000 1.028 551 K CA 0.093 56.390 56.287 0.017 0.000 1.047 551 K CB 0.484 32.992 32.500 0.013 0.000 0.821 551 K HN -0.088 nan 8.250 nan 0.000 0.513 552 S N 2.032 117.742 115.700 0.018 0.000 3.530 552 S HA 0.150 4.582 4.470 -0.063 0.000 0.279 552 S C -0.161 174.451 174.600 0.020 0.000 1.280 552 S CA -0.359 57.852 58.200 0.019 0.000 0.946 552 S CB -0.115 63.099 63.200 0.023 0.000 1.501 552 S HN 0.139 nan 8.310 nan 0.000 0.498 553 R N 1.307 121.817 120.500 0.018 0.000 2.583 553 R HA 0.521 4.823 4.340 -0.063 0.000 0.268 553 R C 0.910 177.219 176.300 0.016 0.000 1.101 553 R CA -0.462 55.648 56.100 0.018 0.000 1.180 553 R CB 0.515 30.824 30.300 0.015 0.000 1.128 553 R HN 0.529 nan 8.270 nan 0.000 0.568 554 G N 0.174 108.984 108.800 0.017 0.000 2.887 554 G HA2 0.310 4.232 3.960 -0.063 0.000 0.277 554 G HA3 0.310 4.232 3.960 -0.063 0.000 0.277 554 G C -1.967 172.941 174.900 0.013 0.000 1.346 554 G CA -1.225 43.885 45.100 0.016 0.000 1.058 554 G HN 0.227 nan 8.290 nan 0.000 0.535 555 P HA -0.141 nan 4.420 nan 0.000 0.217 555 P C 1.080 178.385 177.300 0.009 0.000 1.158 555 P CA 1.198 64.304 63.100 0.010 0.000 0.887 555 P CB 0.166 31.873 31.700 0.012 0.000 0.792 556 R N -1.160 119.346 120.500 0.010 0.000 3.179 556 R HA 0.392 4.694 4.340 -0.063 0.000 0.317 556 R C 0.788 177.094 176.300 0.010 0.000 1.331 556 R CA 0.227 56.332 56.100 0.009 0.000 1.184 556 R CB -1.273 29.032 30.300 0.009 0.000 1.408 556 R HN 0.165 nan 8.270 nan 0.000 0.598 557 G N 1.453 110.259 108.800 0.010 0.000 2.283 557 G HA2 -0.371 3.551 3.960 -0.063 0.000 0.280 557 G HA3 -0.371 3.551 3.960 -0.063 0.000 0.280 557 G C 0.788 175.697 174.900 0.014 0.000 1.029 557 G CA 0.846 45.953 45.100 0.012 0.000 0.840 557 G HN 0.577 nan 8.290 nan 0.000 0.505 558 E N -0.952 119.256 120.200 0.014 0.000 2.239 558 E HA -0.274 4.038 4.350 -0.063 0.000 0.240 558 E C 2.084 178.694 176.600 0.017 0.000 1.079 558 E CA 2.979 59.388 56.400 0.015 0.000 0.991 558 E CB -0.217 29.493 29.700 0.017 0.000 0.863 558 E HN 1.151 nan 8.360 nan 0.000 0.491 559 G N -2.453 106.359 108.800 0.021 0.000 3.468 559 G HA2 0.335 4.257 3.960 -0.063 0.000 0.116 559 G HA3 0.335 4.257 3.960 -0.063 0.000 0.116 559 G C -0.009 174.910 174.900 0.032 0.000 1.119 559 G CA 0.271 45.387 45.100 0.026 0.000 1.377 559 G HN 0.818 nan 8.290 nan 0.000 0.601 560 G N -0.084 108.737 108.800 0.034 0.000 2.344 560 G HA2 0.500 4.422 3.960 -0.063 0.000 0.252 560 G HA3 0.500 4.422 3.960 -0.063 0.000 0.252 560 G C -0.082 174.846 174.900 0.045 0.000 1.415 560 G CA 0.442 45.564 45.100 0.036 0.000 1.224 560 G HN 1.833 nan 8.290 nan 0.000 0.616 561 A N 3.279 126.122 122.820 0.038 0.000 2.537 561 A HA 0.593 4.875 4.320 -0.063 0.000 0.260 561 A C 0.865 178.478 177.584 0.049 0.000 1.082 561 A CA 0.605 52.667 52.037 0.042 0.000 0.765 561 A CB -0.007 19.010 19.000 0.028 0.000 1.019 561 A HN 0.759 nan 8.150 nan 0.000 0.507 562 M N 2.267 121.923 119.600 0.093 0.000 2.423 562 M HA 0.249 4.691 4.480 -0.063 0.000 0.335 562 M C 0.231 176.602 176.300 0.117 0.000 1.177 562 M CA -0.193 55.173 55.300 0.109 0.000 1.038 562 M CB 1.822 34.571 32.600 0.248 0.000 1.641 562 M HN 0.626 nan 8.290 nan 0.000 0.455 563 S N 2.228 117.935 115.700 0.011 0.000 2.488 563 S HA 0.043 4.475 4.470 -0.063 0.000 0.278 563 S C 0.991 175.655 174.600 0.106 0.000 1.259 563 S CA -0.604 57.587 58.200 -0.014 0.000 1.061 563 S CB 0.577 63.677 63.200 -0.166 0.000 0.910 563 S HN 0.591 nan 8.310 nan 0.000 0.491 564 E N 3.367 123.649 120.200 0.137 0.000 2.114 564 E HA -0.247 4.065 4.350 -0.063 0.000 0.199 564 E C 1.612 178.236 176.600 0.039 0.000 1.008 564 E CA 1.281 57.767 56.400 0.143 0.000 0.810 564 E CB -0.346 29.382 29.700 0.046 0.000 0.739 564 E HN 0.634 nan 8.360 nan 0.000 0.456 565 N N 0.427 119.088 118.700 -0.065 0.000 2.137 565 N HA -0.136 4.566 4.740 -0.063 0.000 0.190 565 N C 1.797 177.149 175.510 -0.264 0.000 1.017 565 N CA 1.041 54.010 53.050 -0.135 0.000 0.859 565 N CB -0.106 38.276 38.487 -0.174 0.000 1.002 565 N HN 0.179 nan 8.380 nan 0.000 0.428 566 I N -1.791 118.529 120.570 -0.416 0.000 2.480 566 I HA -0.124 4.008 4.170 -0.063 0.000 0.251 566 I C 1.475 177.341 176.117 -0.418 0.000 1.124 566 I CA 0.306 61.235 61.300 -0.618 0.000 1.444 566 I CB -0.169 37.390 38.000 -0.735 0.000 1.098 566 I HN 0.248 nan 8.210 nan 0.000 0.428 567 W N 1.646 122.821 121.300 -0.209 0.000 2.335 567 W HA -0.269 4.352 4.660 -0.064 0.000 0.311 567 W C 3.118 179.566 176.519 -0.119 0.000 1.213 567 W CA 1.906 59.174 57.345 -0.129 0.000 1.274 567 W CB -0.414 28.992 29.460 -0.090 0.000 1.148 567 W HN 0.181 nan 8.180 nan 0.000 0.498 568 S N -1.076 114.686 115.700 0.104 0.000 2.355 568 S HA -0.185 4.247 4.470 -0.063 0.000 0.222 568 S C 1.612 176.194 174.600 -0.030 0.000 1.031 568 S CA 1.761 59.983 58.200 0.037 0.000 0.993 568 S CB -1.277 61.930 63.200 0.013 0.000 0.859 568 S HN 0.183 nan 8.310 nan 0.000 0.453 569 T N 3.080 117.564 114.554 -0.117 0.000 2.803 569 T HA -0.028 4.284 4.350 -0.063 0.000 0.269 569 T C 1.659 176.235 174.700 -0.206 0.000 1.052 569 T CA 1.334 63.314 62.100 -0.200 0.000 1.136 569 T CB -0.644 67.997 68.868 -0.379 0.000 0.864 569 T HN 0.296 nan 8.240 nan 0.000 0.467 570 L N 1.442 122.536 121.223 -0.215 0.000 1.976 570 L HA -0.036 4.266 4.340 -0.063 0.000 0.209 570 L C 2.513 179.441 176.870 0.096 0.000 1.071 570 L CA 1.756 56.594 54.840 -0.003 0.000 0.746 570 L CB -0.522 41.505 42.059 -0.055 0.000 0.890 570 L HN -0.013 nan 8.230 nan 0.000 0.432 571 R N -0.620 119.938 120.500 0.096 0.000 2.117 571 R HA -0.201 4.101 4.340 -0.063 0.000 0.243 571 R C 2.299 178.622 176.300 0.038 0.000 1.143 571 R CA 1.984 58.139 56.100 0.091 0.000 0.968 571 R CB -0.939 29.390 30.300 0.049 0.000 0.863 571 R HN 0.397 nan 8.270 nan 0.000 0.444 572 L N 0.200 121.433 121.223 0.018 0.000 2.156 572 L HA -0.044 4.258 4.340 -0.063 0.000 0.208 572 L C 2.294 179.170 176.870 0.009 0.000 1.095 572 L CA 1.439 56.274 54.840 -0.008 0.000 0.770 572 L CB -0.282 41.768 42.059 -0.015 0.000 0.914 572 L HN 0.099 nan 8.230 nan 0.000 0.439 573 A N -0.751 122.117 122.820 0.081 0.000 1.929 573 A HA -0.115 4.167 4.320 -0.063 0.000 0.216 573 A C 2.169 179.814 177.584 0.101 0.000 1.176 573 A CA 1.451 53.543 52.037 0.092 0.000 0.628 573 A CB -0.708 18.444 19.000 0.253 0.000 0.816 573 A HN 0.425 nan 8.150 nan 0.000 0.444 574 L N -0.267 121.060 121.223 0.173 0.000 2.131 574 L HA -0.160 4.142 4.340 -0.063 0.000 0.210 574 L C 2.811 179.936 176.870 0.424 0.000 1.092 574 L CA 1.325 56.357 54.840 0.320 0.000 0.759 574 L CB -0.347 41.972 42.059 0.433 0.000 0.903 574 L HN 0.321 nan 8.230 nan 0.000 0.435 575 S N -0.206 115.620 115.700 0.211 0.000 2.338 575 S HA -0.163 4.269 4.470 -0.063 0.000 0.218 575 S C 1.951 176.612 174.600 0.102 0.000 1.032 575 S CA 1.486 59.752 58.200 0.110 0.000 0.999 575 S CB -0.265 62.888 63.200 -0.078 0.000 0.905 575 S HN 0.309 nan 8.310 nan 0.000 0.439 576 M N 0.603 120.183 119.600 -0.032 0.000 2.279 576 M HA -0.047 4.395 4.480 -0.063 0.000 0.264 576 M C 2.098 178.407 176.300 0.016 0.000 1.062 576 M CA 0.887 56.094 55.300 -0.155 0.000 1.099 576 M CB -0.379 31.837 32.600 -0.640 0.000 1.394 576 M HN 0.211 nan 8.290 nan 0.000 0.426 577 L N 0.171 121.459 121.223 0.109 0.000 2.056 577 L HA 0.052 4.354 4.340 -0.063 0.000 0.207 577 L C 1.425 178.407 176.870 0.186 0.000 1.078 577 L CA 2.018 56.993 54.840 0.225 0.000 0.749 577 L CB -0.600 41.602 42.059 0.239 0.000 0.901 577 L HN 0.500 nan 8.230 nan 0.000 0.433 578 G N -0.543 108.384 108.800 0.212 0.000 2.137 578 G HA2 -0.370 3.552 3.960 -0.063 0.000 0.237 578 G HA3 -0.370 3.552 3.960 -0.063 0.000 0.237 578 G C 0.385 175.321 174.900 0.061 0.000 1.002 578 G CA 0.395 45.612 45.100 0.196 0.000 0.702 578 G HN 0.476 nan 8.290 nan 0.000 0.515 579 Q N 0.806 120.610 119.800 0.007 0.000 2.641 579 Q HA 0.590 4.892 4.340 -0.063 0.000 0.225 579 Q C 1.655 177.299 176.000 -0.593 0.000 1.309 579 Q CA 0.605 56.311 55.803 -0.162 0.000 0.935 579 Q CB -0.125 28.604 28.738 -0.015 0.000 1.557 579 Q HN 0.274 nan 8.270 nan 0.000 0.563 580 S N 2.027 117.373 115.700 -0.591 0.000 2.419 580 S HA -0.149 4.283 4.470 -0.063 0.000 0.233 580 S C 0.973 175.258 174.600 -0.524 0.000 1.016 580 S CA 1.333 59.037 58.200 -0.827 0.000 0.974 580 S CB -0.046 63.027 63.200 -0.211 0.000 0.786 580 S HN 0.862 nan 8.310 nan 0.000 0.492 581 D N 1.368 121.588 120.400 -0.301 0.000 2.363 581 D HA 0.105 4.707 4.640 -0.063 0.000 0.220 581 D C 1.328 177.561 176.300 -0.113 0.000 0.994 581 D CA 0.725 54.631 54.000 -0.155 0.000 0.890 581 D CB -0.209 40.523 40.800 -0.114 0.000 0.906 581 D HN 0.407 nan 8.370 nan 0.000 0.530 582 A N -0.503 122.222 122.820 -0.158 0.000 2.220 582 A HA 0.114 4.396 4.320 -0.063 0.000 0.211 582 A C 1.701 179.368 177.584 0.139 0.000 1.176 582 A CA -0.232 51.822 52.037 0.028 0.000 0.834 582 A CB -0.686 18.413 19.000 0.166 0.000 0.868 582 A HN 0.254 nan 8.150 nan 0.000 0.488 583 Y N -0.046 120.319 120.300 0.108 0.000 2.181 583 Y HA -0.178 4.334 4.550 -0.064 0.000 0.288 583 Y C 2.726 178.670 175.900 0.073 0.000 1.146 583 Y CA 0.421 58.576 58.100 0.092 0.000 1.164 583 Y CB -0.374 38.126 38.460 0.065 0.000 0.982 583 Y HN 0.412 nan 8.280 nan 0.000 0.515 584 G N 0.041 108.958 108.800 0.194 0.000 2.442 584 G HA2 -0.268 3.654 3.960 -0.063 0.000 0.219 584 G HA3 -0.268 3.654 3.960 -0.063 0.000 0.219 584 G C 1.797 176.753 174.900 0.093 0.000 1.141 584 G CA 1.010 46.179 45.100 0.116 0.000 0.763 584 G HN 0.469 nan 8.290 nan 0.000 0.554 585 A N 1.202 124.094 122.820 0.120 0.000 1.854 585 A HA 0.380 4.662 4.320 -0.063 0.000 0.214 585 A C 2.862 180.523 177.584 0.127 0.000 1.192 585 A CA 2.072 54.179 52.037 0.116 0.000 0.611 585 A CB -0.976 18.115 19.000 0.152 0.000 0.832 585 A HN 0.829 nan 8.150 nan 0.000 0.442 586 A N 0.201 123.153 122.820 0.221 0.000 1.927 586 A HA -0.274 4.008 4.320 -0.063 0.000 0.220 586 A C 1.755 179.374 177.584 0.058 0.000 1.185 586 A CA 2.257 54.463 52.037 0.283 0.000 0.639 586 A CB -0.727 18.472 19.000 0.333 0.000 0.820 586 A HN 0.480 nan 8.150 nan 0.000 0.451 587 D N -0.290 120.136 120.400 0.043 0.000 2.117 587 D HA 0.014 4.616 4.640 -0.063 0.000 0.198 587 D C 2.099 178.329 176.300 -0.116 0.000 0.982 587 D CA 1.493 55.475 54.000 -0.031 0.000 0.828 587 D CB -0.422 40.381 40.800 0.006 0.000 0.967 587 D HN 0.437 nan 8.370 nan 0.000 0.464 588 A N -0.017 122.745 122.820 -0.096 0.000 2.209 588 A HA 0.001 4.283 4.320 -0.063 0.000 0.212 588 A C 0.866 178.291 177.584 -0.265 0.000 1.158 588 A CA 0.451 52.407 52.037 -0.134 0.000 0.742 588 A CB -0.227 18.736 19.000 -0.062 0.000 0.790 588 A HN 0.110 nan 8.150 nan 0.000 0.472 589 R N -1.045 119.178 120.500 -0.462 0.000 3.656 589 R HA -0.140 4.162 4.340 -0.063 0.000 0.297 589 R C -0.586 175.485 176.300 -0.383 0.000 1.166 589 R CA 0.886 56.377 56.100 -1.016 0.000 0.799 589 R CB -2.403 27.265 30.300 -1.052 0.000 1.285 589 R HN 0.536 nan 8.270 nan 0.000 0.477 590 D N 0.163 120.529 120.400 -0.057 0.000 2.631 590 D HA 0.069 4.671 4.640 -0.063 0.000 0.227 590 D C 1.182 177.629 176.300 0.245 0.000 1.146 590 D CA -0.299 53.754 54.000 0.089 0.000 1.009 590 D CB 0.224 41.059 40.800 0.059 0.000 1.057 590 D HN 0.189 nan 8.370 nan 0.000 0.509 591 L N 2.256 123.709 121.223 0.383 0.000 2.042 591 L HA -0.168 4.134 4.340 -0.063 0.000 0.210 591 L C 1.958 178.942 176.870 0.189 0.000 1.076 591 L CA 1.700 56.754 54.840 0.357 0.000 0.749 591 L CB -0.765 41.487 42.059 0.321 0.000 0.893 591 L HN 0.183 nan 8.230 nan 0.000 0.432 592 S N -0.836 114.952 115.700 0.147 0.000 2.377 592 S HA -0.268 4.164 4.470 -0.063 0.000 0.224 592 S C 1.814 176.477 174.600 0.105 0.000 1.042 592 S CA 2.196 60.458 58.200 0.102 0.000 1.086 592 S CB -0.738 62.508 63.200 0.078 0.000 0.995 592 S HN 0.671 nan 8.310 nan 0.000 0.428 593 T N 3.084 117.703 114.554 0.107 0.000 2.635 593 T HA -0.112 4.200 4.350 -0.063 0.000 0.267 593 T C 1.803 176.586 174.700 0.139 0.000 1.040 593 T CA 1.488 63.648 62.100 0.101 0.000 1.156 593 T CB -0.683 68.240 68.868 0.092 0.000 0.863 593 T HN 0.234 nan 8.240 nan 0.000 0.430 594 L N 0.320 121.655 121.223 0.188 0.000 2.013 594 L HA -0.139 4.163 4.340 -0.063 0.000 0.212 594 L C 2.594 179.622 176.870 0.263 0.000 1.073 594 L CA 1.352 56.349 54.840 0.263 0.000 0.753 594 L CB -0.708 41.499 42.059 0.246 0.000 0.890 594 L HN 0.262 nan 8.230 nan 0.000 0.432 595 L N -0.839 120.483 121.223 0.165 0.000 2.127 595 L HA -0.217 4.085 4.340 -0.063 0.000 0.211 595 L C 2.570 179.519 176.870 0.132 0.000 1.089 595 L CA 1.491 56.409 54.840 0.130 0.000 0.757 595 L CB -0.701 41.406 42.059 0.080 0.000 0.899 595 L HN 0.329 nan 8.230 nan 0.000 0.434 596 T N -0.833 113.787 114.554 0.110 0.000 2.812 596 T HA -0.136 4.176 4.350 -0.063 0.000 0.264 596 T C 1.914 176.647 174.700 0.055 0.000 1.042 596 T CA 1.117 63.259 62.100 0.070 0.000 1.140 596 T CB -0.114 68.782 68.868 0.048 0.000 0.870 596 T HN 0.220 nan 8.240 nan 0.000 0.445 597 M N 0.125 119.767 119.600 0.069 0.000 2.149 597 M HA -0.008 4.434 4.480 -0.063 0.000 0.261 597 M C 1.195 177.358 176.300 -0.229 0.000 1.064 597 M CA 1.715 56.965 55.300 -0.082 0.000 1.102 597 M CB -0.334 32.206 32.600 -0.099 0.000 1.369 597 M HN 0.201 nan 8.290 nan 0.000 0.408 598 F N -0.418 119.531 119.950 -0.002 0.000 2.727 598 F HA 0.297 4.787 4.527 -0.062 0.000 0.302 598 F C 1.502 177.291 175.800 -0.018 0.000 1.097 598 F CA 0.344 58.336 58.000 -0.013 0.000 1.330 598 F CB -0.035 38.956 39.000 -0.014 0.000 1.084 598 F HN 0.299 nan 8.300 nan 0.000 0.578 599 G N 1.224 110.079 108.800 0.092 0.000 2.225 599 G HA2 -0.257 3.665 3.960 -0.063 0.000 0.264 599 G HA3 -0.257 3.665 3.960 -0.063 0.000 0.264 599 G C -0.362 174.572 174.900 0.056 0.000 1.060 599 G CA -0.371 44.758 45.100 0.047 0.000 0.833 599 G HN 0.130 nan 8.290 nan 0.000 0.498 600 L N 1.094 122.362 121.223 0.075 0.000 2.344 600 L HA 0.680 4.982 4.340 -0.063 0.000 0.272 600 L C -1.506 175.388 176.870 0.039 0.000 1.035 600 L CA -2.487 52.385 54.840 0.053 0.000 0.807 600 L CB 1.066 43.159 42.059 0.057 0.000 1.237 600 L HN 0.027 nan 8.230 nan 0.000 0.442 601 P HA 0.143 nan 4.420 nan 0.000 0.276 601 P C -0.643 176.671 177.300 0.025 0.000 1.235 601 P CA -0.587 62.526 63.100 0.022 0.000 0.772 601 P CB 0.716 32.426 31.700 0.015 0.000 0.871 602 Q N 0.000 119.816 119.800 0.027 0.000 2.315 602 Q HA 0.000 4.302 4.340 -0.063 0.000 0.214 602 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 602 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 602 Q HN 0.000 nan 8.270 nan 0.000 0.481