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 1ovl_1_A DATA FIRST_RESID 363 DATA SEQUENCE SLISALVRAH VDSNPAMTSL DYSRFQANXX XXXXXXDTQH IQQFYDLLTG DATA SEQUENCE SMEIIRGWAE KIPGFADLPK ADQDLLFESA FLELFVLRLA YRSNPVEGKL DATA SEQUENCE IFCNGVVLHR LQCVRGFGEW IDSIVEFSSN LQNXNIDISA FSCIAALAXV DATA SEQUENCE TERHGLKEPK RVEELQNKIV NCLKDHVTFN NGGLNRPNYL SKLLGKLPEL DATA SEQUENCE RTLCTQGLQR IFYLKLEDLV PPPAIIDKLF LDTLPF 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 363 S HA 0.000 nan 4.470 nan 0.000 0.327 363 S C 0.000 174.593 174.600 -0.012 0.000 1.055 363 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 363 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 364 L N 2.980 124.195 121.223 -0.012 0.000 2.012 364 L HA 0.246 5.479 4.340 1.488 0.000 0.210 364 L C 2.125 178.984 176.870 -0.019 0.000 1.073 364 L CA 2.490 57.321 54.840 -0.014 0.000 0.748 364 L CB -0.914 41.138 42.059 -0.011 0.000 0.891 364 L HN 0.664 nan 8.230 nan 0.000 0.431 365 I N -0.928 119.627 120.570 -0.024 0.000 2.264 365 I HA -0.287 4.776 4.170 1.488 0.000 0.248 365 I C 2.337 178.436 176.117 -0.030 0.000 1.111 365 I CA 1.753 63.028 61.300 -0.042 0.000 1.382 365 I CB -0.293 37.669 38.000 -0.065 0.000 1.060 365 I HN 0.300 nan 8.210 nan 0.000 0.418 366 S N 0.683 116.372 115.700 -0.018 0.000 2.383 366 S HA -0.086 5.277 4.470 1.488 0.000 0.227 366 S C 2.175 176.780 174.600 0.009 0.000 1.026 366 S CA 1.076 59.274 58.200 -0.003 0.000 0.981 366 S CB -0.607 62.592 63.200 -0.002 0.000 0.818 366 S HN 0.660 nan 8.310 nan 0.000 0.472 367 A N 1.372 124.192 122.820 -0.000 0.000 1.930 367 A HA 0.010 5.223 4.320 1.488 0.000 0.217 367 A C 1.969 179.557 177.584 0.007 0.000 1.175 367 A CA 1.068 53.105 52.037 -0.002 0.000 0.627 367 A CB -0.546 18.443 19.000 -0.018 0.000 0.815 367 A HN 0.361 nan 8.150 nan 0.000 0.443 368 L N -0.458 120.769 121.223 0.007 0.000 2.093 368 L HA -0.079 5.154 4.340 1.488 0.000 0.208 368 L C 2.539 179.482 176.870 0.121 0.000 1.085 368 L CA 1.235 56.099 54.840 0.039 0.000 0.755 368 L CB -0.874 41.194 42.059 0.014 0.000 0.904 368 L HN 0.215 nan 8.230 nan 0.000 0.435 369 V N -0.680 119.285 119.914 0.085 0.000 2.379 369 V HA -0.220 4.793 4.120 1.488 0.000 0.245 369 V C 2.716 178.915 176.094 0.175 0.000 1.044 369 V CA 1.530 63.906 62.300 0.127 0.000 1.036 369 V CB -0.540 31.321 31.823 0.062 0.000 0.664 369 V HN 0.433 nan 8.190 nan 0.000 0.453 370 R N 0.533 121.103 120.500 0.116 0.000 2.073 370 R HA -0.168 5.065 4.340 1.488 0.000 0.234 370 R C 2.329 178.715 176.300 0.144 0.000 1.134 370 R CA 1.742 57.906 56.100 0.106 0.000 0.952 370 R CB -0.527 29.810 30.300 0.061 0.000 0.850 370 R HN 0.447 nan 8.270 nan 0.000 0.433 371 A N 0.292 123.202 122.820 0.149 0.000 1.892 371 A HA -0.290 4.923 4.320 1.488 0.000 0.218 371 A C 2.013 179.846 177.584 0.414 0.000 1.188 371 A CA 2.091 54.248 52.037 0.200 0.000 0.631 371 A CB -1.028 18.000 19.000 0.046 0.000 0.822 371 A HN 0.704 nan 8.150 nan 0.000 0.447 372 H N -0.504 118.777 119.070 0.352 0.000 2.293 372 H HA -0.086 4.590 4.556 0.200 0.000 0.300 372 H C 1.884 177.323 175.328 0.185 0.000 1.082 372 H CA 2.165 58.388 56.048 0.292 0.000 1.308 372 H CB -0.298 29.615 29.762 0.252 0.000 1.375 372 H HN 0.116 nan 8.280 nan 0.000 0.495 373 V N 0.872 120.893 119.914 0.178 0.000 2.287 373 V HA -0.263 4.750 4.120 1.488 0.000 0.248 373 V C 1.902 178.013 176.094 0.028 0.000 1.053 373 V CA 2.257 64.609 62.300 0.085 0.000 1.027 373 V CB -0.490 31.410 31.823 0.127 0.000 0.646 373 V HN 0.515 nan 8.190 nan 0.000 0.447 374 D N 0.358 120.799 120.400 0.068 0.000 2.263 374 D HA -0.081 5.452 4.640 1.488 0.000 0.208 374 D C 2.073 178.405 176.300 0.054 0.000 0.971 374 D CA 1.568 55.604 54.000 0.060 0.000 0.867 374 D CB -0.134 40.712 40.800 0.076 0.000 0.929 374 D HN 0.635 nan 8.370 nan 0.000 0.492 375 S N -1.255 114.477 115.700 0.054 0.000 2.572 375 S HA 0.211 5.574 4.470 1.488 0.000 0.228 375 S C 0.290 174.858 174.600 -0.053 0.000 0.963 375 S CA -0.701 57.529 58.200 0.049 0.000 0.939 375 S CB 0.078 63.374 63.200 0.160 0.000 0.804 375 S HN -0.048 nan 8.310 nan 0.000 0.480 376 N N 2.522 121.155 118.700 -0.112 0.000 2.272 376 N HA 0.560 6.193 4.740 1.488 0.000 0.305 376 N C -2.995 172.471 175.510 -0.074 0.000 1.103 376 N CA -1.585 51.377 53.050 -0.146 0.000 0.791 376 N CB 1.637 39.940 38.487 -0.305 0.000 1.356 376 N HN 0.100 nan 8.380 nan 0.000 0.486 377 P HA 0.165 nan 4.420 nan 0.000 0.276 377 P C -1.127 176.150 177.300 -0.037 0.000 1.230 377 P CA -0.365 62.714 63.100 -0.036 0.000 0.776 377 P CB 0.675 32.354 31.700 -0.034 0.000 0.888 378 A N 5.106 127.916 122.820 -0.017 0.000 2.515 378 A HA 0.088 5.301 4.320 1.488 0.000 0.263 378 A C 1.461 179.035 177.584 -0.016 0.000 1.096 378 A CA -0.176 51.854 52.037 -0.011 0.000 0.769 378 A CB -0.477 18.525 19.000 0.002 0.000 1.040 378 A HN 0.470 nan 8.150 nan 0.000 0.505 379 M N 2.926 122.509 119.600 -0.028 0.000 2.818 379 M HA -0.040 5.333 4.480 1.488 0.000 0.226 379 M C 1.104 177.402 176.300 -0.003 0.000 1.050 379 M CA 1.408 56.688 55.300 -0.033 0.000 1.059 379 M CB -1.856 30.711 32.600 -0.056 0.000 1.634 379 M HN 0.862 nan 8.290 nan 0.000 0.545 380 T N -4.623 109.935 114.554 0.007 0.000 3.516 380 T HA 0.310 5.553 4.350 1.488 0.000 0.300 380 T C 0.487 175.203 174.700 0.027 0.000 0.995 380 T CA -0.192 61.918 62.100 0.017 0.000 0.982 380 T CB 0.032 68.903 68.868 0.005 0.000 1.199 380 T HN 0.151 nan 8.240 nan 0.000 0.481 381 S N 0.882 116.603 115.700 0.036 0.000 2.779 381 S HA 0.372 5.735 4.470 1.488 0.000 0.235 381 S C -0.350 174.277 174.600 0.045 0.000 0.764 381 S CA -0.579 57.645 58.200 0.039 0.000 1.050 381 S CB -0.398 62.815 63.200 0.023 0.000 1.485 381 S HN 0.506 nan 8.310 nan 0.000 0.485 382 L N 1.961 123.230 121.223 0.076 0.000 2.350 382 L HA 0.536 5.769 4.340 1.488 0.000 0.275 382 L C 0.015 176.933 176.870 0.080 0.000 1.099 382 L CA -0.740 54.111 54.840 0.018 0.000 0.808 382 L CB 0.719 42.731 42.059 -0.078 0.000 1.149 382 L HN 0.251 nan 8.230 nan 0.000 0.442 383 D N 1.733 122.116 120.400 -0.028 0.000 2.347 383 D HA 0.103 5.636 4.640 1.488 0.000 0.235 383 D C -0.310 175.979 176.300 -0.018 0.000 1.149 383 D CA -0.035 53.992 54.000 0.045 0.000 0.850 383 D CB 0.616 41.436 40.800 0.034 0.000 1.061 383 D HN 0.263 nan 8.370 nan 0.000 0.487 384 Y N 1.487 121.808 120.300 0.035 0.000 2.607 384 Y HA 0.059 5.502 4.550 1.488 0.000 0.266 384 Y C 2.318 178.301 175.900 0.139 0.000 1.178 384 Y CA -0.123 58.027 58.100 0.082 0.000 1.226 384 Y CB -0.045 38.440 38.460 0.042 0.000 1.144 384 Y HN 0.402 nan 8.280 nan 0.000 0.528 385 S N 0.561 116.393 115.700 0.220 0.000 2.383 385 S HA -0.205 5.158 4.470 1.488 0.000 0.229 385 S C 1.544 176.233 174.600 0.148 0.000 1.030 385 S CA 1.160 59.454 58.200 0.157 0.000 1.002 385 S CB -0.181 63.081 63.200 0.104 0.000 0.829 385 S HN 0.495 nan 8.310 nan 0.000 0.467 386 R N -0.207 120.387 120.500 0.156 0.000 2.633 386 R HA 0.384 5.617 4.340 1.488 0.000 0.348 386 R C -0.882 175.530 176.300 0.187 0.000 1.100 386 R CA -0.418 55.760 56.100 0.129 0.000 1.068 386 R CB 0.130 30.478 30.300 0.079 0.000 1.351 386 R HN 0.428 nan 8.270 nan 0.000 0.575 387 F N 1.890 121.896 119.950 0.093 0.000 2.420 387 F HA 0.289 5.713 4.527 1.494 0.000 0.352 387 F C -0.439 175.418 175.800 0.096 0.000 1.108 387 F CA -0.067 58.000 58.000 0.112 0.000 1.162 387 F CB 0.806 39.907 39.000 0.168 0.000 1.118 387 F HN -0.082 nan 8.300 nan 0.000 0.510 388 Q N 4.642 124.044 119.800 -0.662 0.000 2.331 388 Q HA 0.419 5.652 4.340 1.488 0.000 0.249 388 Q C -0.892 174.720 176.000 -0.647 0.000 0.913 388 Q CA -0.609 54.845 55.803 -0.582 0.000 0.874 388 Q CB 1.908 30.512 28.738 -0.223 0.000 1.384 388 Q HN 0.809 nan 8.270 nan 0.000 0.427 389 A N 3.150 125.503 122.820 -0.778 0.000 2.916 389 A HA 0.092 5.305 4.320 1.488 0.000 0.254 389 A C 0.332 177.638 177.584 -0.463 0.000 1.544 389 A CA -0.024 51.491 52.037 -0.870 0.000 1.224 389 A CB -0.800 17.688 19.000 -0.854 0.000 1.012 389 A HN 0.695 nan 8.150 nan 0.000 0.636 400 T N -0.203 114.395 114.554 0.073 0.000 2.849 400 T HA -0.205 5.038 4.350 1.488 0.000 0.270 400 T C 1.590 176.345 174.700 0.092 0.000 1.066 400 T CA 2.815 64.960 62.100 0.075 0.000 1.130 400 T CB -0.078 68.828 68.868 0.063 0.000 0.864 400 T HN 0.434 nan 8.240 nan 0.000 0.481 401 Q N -0.692 119.186 119.800 0.130 0.000 1.990 401 Q HA -0.149 5.084 4.340 1.488 0.000 0.200 401 Q C 2.022 178.069 176.000 0.078 0.000 0.980 401 Q CA 1.771 57.637 55.803 0.105 0.000 0.832 401 Q CB -0.749 28.060 28.738 0.118 0.000 0.897 401 Q HN 0.592 nan 8.270 nan 0.000 0.427 402 H N 0.669 119.752 119.070 0.022 0.000 2.491 402 H HA 0.079 5.528 4.556 1.488 0.000 0.290 402 H C 1.853 177.180 175.328 -0.003 0.000 1.050 402 H CA 1.182 57.249 56.048 0.031 0.000 1.309 402 H CB -0.054 29.733 29.762 0.042 0.000 1.392 402 H HN 0.250 nan 8.280 nan 0.000 0.554 403 I N -0.204 120.402 120.570 0.061 0.000 2.277 403 I HA -0.204 4.859 4.170 1.488 0.000 0.243 403 I C 2.362 178.340 176.117 -0.232 0.000 1.094 403 I CA 1.001 62.228 61.300 -0.122 0.000 1.393 403 I CB -0.080 37.851 38.000 -0.116 0.000 1.078 403 I HN 0.188 nan 8.210 nan 0.000 0.417 404 Q N 1.189 120.969 119.800 -0.033 0.000 2.170 404 Q HA -0.267 4.966 4.340 1.488 0.000 0.203 404 Q C 2.082 178.113 176.000 0.052 0.000 0.976 404 Q CA 1.701 57.566 55.803 0.102 0.000 0.858 404 Q CB -0.291 28.523 28.738 0.127 0.000 0.907 404 Q HN 0.461 nan 8.270 nan 0.000 0.433 405 Q N -1.165 118.640 119.800 0.008 0.000 2.050 405 Q HA -0.180 5.053 4.340 1.488 0.000 0.202 405 Q C 1.834 177.825 176.000 -0.015 0.000 0.980 405 Q CA 1.500 57.302 55.803 -0.002 0.000 0.840 405 Q CB -0.349 28.380 28.738 -0.015 0.000 0.898 405 Q HN 0.523 nan 8.270 nan 0.000 0.424 406 F N 0.578 120.394 119.950 -0.223 0.000 2.091 406 F HA -0.302 5.118 4.527 1.488 0.000 0.299 406 F C 1.525 177.155 175.800 -0.283 0.000 1.103 406 F CA 1.656 59.399 58.000 -0.428 0.000 1.228 406 F CB -0.652 37.956 39.000 -0.652 0.000 0.984 406 F HN 0.150 nan 8.300 nan 0.000 0.477 407 Y N 1.038 121.184 120.300 -0.256 0.000 2.145 407 Y HA -0.203 5.240 4.550 1.487 0.000 0.286 407 Y C 2.562 178.314 175.900 -0.246 0.000 1.145 407 Y CA 1.303 59.210 58.100 -0.321 0.000 1.148 407 Y CB -1.433 36.958 38.460 -0.114 0.000 0.981 407 Y HN 0.110 nan 8.280 nan 0.000 0.507 408 D N 0.077 120.491 120.400 0.023 0.000 2.092 408 D HA -0.183 5.350 4.640 1.488 0.000 0.193 408 D C 2.431 178.711 176.300 -0.033 0.000 0.994 408 D CA 1.316 55.314 54.000 -0.003 0.000 0.828 408 D CB -0.675 40.128 40.800 0.005 0.000 0.963 408 D HN 0.257 nan 8.370 nan 0.000 0.450 409 L N 0.391 121.566 121.223 -0.079 0.000 2.021 409 L HA -0.227 5.006 4.340 1.488 0.000 0.215 409 L C 2.708 179.600 176.870 0.036 0.000 1.074 409 L CA 0.952 55.770 54.840 -0.037 0.000 0.760 409 L CB -0.544 41.428 42.059 -0.145 0.000 0.889 409 L HN 0.070 nan 8.230 nan 0.000 0.433 410 L N -0.566 120.531 121.223 -0.210 0.000 1.994 410 L HA -0.217 5.016 4.340 1.488 0.000 0.208 410 L C 2.887 179.785 176.870 0.047 0.000 1.071 410 L CA 2.099 56.768 54.840 -0.286 0.000 0.745 410 L CB -1.012 40.773 42.059 -0.457 0.000 0.892 410 L HN 0.486 nan 8.230 nan 0.000 0.431 411 T N -3.165 111.377 114.554 -0.020 0.000 2.915 411 T HA -0.077 5.166 4.350 1.488 0.000 0.269 411 T C 1.878 176.610 174.700 0.054 0.000 1.071 411 T CA 0.951 63.041 62.100 -0.016 0.000 1.132 411 T CB -0.679 68.162 68.868 -0.044 0.000 0.878 411 T HN 0.391 nan 8.240 nan 0.000 0.479 412 G N 0.866 109.719 108.800 0.089 0.000 2.422 412 G HA2 -0.095 4.758 3.960 1.488 0.000 0.218 412 G HA3 -0.095 4.758 3.960 1.488 0.000 0.218 412 G C 1.794 176.811 174.900 0.196 0.000 1.140 412 G CA 0.796 45.966 45.100 0.117 0.000 0.775 412 G HN 0.581 nan 8.290 nan 0.000 0.545 413 S N 0.383 116.272 115.700 0.315 0.000 2.489 413 S HA 0.078 5.441 4.470 1.488 0.000 0.228 413 S C 2.291 177.200 174.600 0.514 0.000 0.995 413 S CA 0.380 58.838 58.200 0.431 0.000 0.934 413 S CB -0.129 63.447 63.200 0.627 0.000 0.771 413 S HN 0.334 nan 8.310 nan 0.000 0.522 414 M N 1.422 121.264 119.600 0.403 0.000 2.082 414 M HA -0.198 5.175 4.480 1.488 0.000 0.258 414 M C 2.021 178.503 176.300 0.303 0.000 1.069 414 M CA 1.625 57.056 55.300 0.218 0.000 1.102 414 M CB -0.619 31.870 32.600 -0.185 0.000 1.336 414 M HN 0.360 nan 8.290 nan 0.000 0.404 415 E N 0.132 120.442 120.200 0.184 0.000 2.107 415 E HA -0.122 5.121 4.350 1.488 0.000 0.191 415 E C 2.022 178.723 176.600 0.168 0.000 0.982 415 E CA 0.810 57.286 56.400 0.126 0.000 0.809 415 E CB 0.016 29.762 29.700 0.077 0.000 0.756 415 E HN 0.421 nan 8.360 nan 0.000 0.459 416 I N 1.375 122.072 120.570 0.213 0.000 2.142 416 I HA -0.242 4.821 4.170 1.488 0.000 0.240 416 I C 2.451 178.734 176.117 0.276 0.000 1.078 416 I CA 1.407 62.830 61.300 0.204 0.000 1.343 416 I CB -0.944 37.167 38.000 0.185 0.000 1.046 416 I HN 0.136 nan 8.210 nan 0.000 0.405 417 I N 0.284 121.087 120.570 0.387 0.000 2.493 417 I HA -0.257 4.806 4.170 1.488 0.000 0.254 417 I C 2.779 179.286 176.117 0.650 0.000 1.160 417 I CA 0.893 62.498 61.300 0.508 0.000 1.445 417 I CB -0.423 37.909 38.000 0.554 0.000 1.086 417 I HN 0.234 nan 8.210 nan 0.000 0.433 418 R N 1.340 122.110 120.500 0.450 0.000 2.075 418 R HA -0.114 5.119 4.340 1.488 0.000 0.232 418 R C 2.348 178.660 176.300 0.021 0.000 1.126 418 R CA 1.560 57.636 56.100 -0.040 0.000 0.963 418 R CB -0.475 29.590 30.300 -0.392 0.000 0.858 418 R HN 0.363 nan 8.270 nan 0.000 0.435 419 G N 0.207 109.069 108.800 0.103 0.000 2.418 419 G HA2 -0.320 4.533 3.960 1.488 0.000 0.217 419 G HA3 -0.320 4.533 3.960 1.488 0.000 0.217 419 G C 1.154 176.117 174.900 0.106 0.000 1.158 419 G CA 0.685 45.832 45.100 0.078 0.000 0.771 419 G HN 0.619 nan 8.290 nan 0.000 0.545 420 W N 1.933 123.242 121.300 0.014 0.000 2.335 420 W HA -0.001 5.544 4.660 1.474 0.000 0.311 420 W C 2.652 179.130 176.519 -0.068 0.000 1.213 420 W CA 2.413 59.759 57.345 0.001 0.000 1.274 420 W CB -0.381 29.104 29.460 0.041 0.000 1.148 420 W HN 0.247 nan 8.180 nan 0.000 0.498 421 A N 0.479 123.155 122.820 -0.241 0.000 1.908 421 A HA -0.271 4.942 4.320 1.488 0.000 0.218 421 A C 1.815 178.935 177.584 -0.772 0.000 1.181 421 A CA 2.044 53.564 52.037 -0.862 0.000 0.627 421 A CB -1.019 17.660 19.000 -0.534 0.000 0.818 421 A HN 0.533 nan 8.150 nan 0.000 0.445 422 E N -0.491 119.524 120.200 -0.308 0.000 2.333 422 E HA -0.116 5.127 4.350 1.488 0.000 0.198 422 E C 0.985 177.518 176.600 -0.111 0.000 1.007 422 E CA 0.731 57.085 56.400 -0.076 0.000 0.845 422 E CB 0.074 29.764 29.700 -0.017 0.000 0.766 422 E HN 0.343 nan 8.360 nan 0.000 0.507 423 K N 0.367 120.628 120.400 -0.233 0.000 2.417 423 K HA 0.104 5.317 4.320 1.488 0.000 0.196 423 K C 0.130 176.581 176.600 -0.248 0.000 1.023 423 K CA 0.024 56.200 56.287 -0.184 0.000 1.122 423 K CB 0.563 32.982 32.500 -0.135 0.000 0.850 423 K HN 0.064 nan 8.250 nan 0.000 0.521 424 I N 3.610 123.962 120.570 -0.364 0.000 2.379 424 I HA 0.156 5.219 4.170 1.488 0.000 0.290 424 I C -2.317 173.741 176.117 -0.099 0.000 1.063 424 I CA -3.350 57.759 61.300 -0.319 0.000 1.351 424 I CB 0.195 37.897 38.000 -0.496 0.000 1.410 424 I HN -0.274 nan 8.210 nan 0.000 0.505 425 P HA 0.145 nan 4.420 nan 0.000 0.261 425 P C 0.949 178.255 177.300 0.011 0.000 1.183 425 P CA 0.756 63.844 63.100 -0.020 0.000 0.761 425 P CB 0.614 32.300 31.700 -0.024 0.000 0.785 426 G N 2.600 111.413 108.800 0.023 0.000 2.258 426 G HA2 -0.372 4.481 3.960 1.488 0.000 0.233 426 G HA3 -0.372 4.481 3.960 1.488 0.000 0.233 426 G C 0.873 175.797 174.900 0.040 0.000 1.006 426 G CA 0.154 45.267 45.100 0.022 0.000 0.620 426 G HN 0.494 nan 8.290 nan 0.000 0.511 427 F N 2.268 122.171 119.950 -0.079 0.000 2.186 427 F HA 0.328 5.755 4.527 1.500 0.000 0.299 427 F C 2.589 178.352 175.800 -0.063 0.000 1.090 427 F CA 2.351 60.304 58.000 -0.078 0.000 1.307 427 F CB -0.187 38.740 39.000 -0.123 0.000 1.019 427 F HN 0.340 nan 8.300 nan 0.000 0.489 428 A N -0.885 121.943 122.820 0.014 0.000 2.206 428 A HA -0.042 5.171 4.320 1.488 0.000 0.211 428 A C 1.397 178.918 177.584 -0.104 0.000 1.158 428 A CA 1.246 53.247 52.037 -0.060 0.000 0.761 428 A CB -0.599 18.407 19.000 0.009 0.000 0.801 428 A HN 0.369 nan 8.150 nan 0.000 0.473 429 D N -0.390 119.952 120.400 -0.097 0.000 2.339 429 D HA 0.193 5.726 4.640 1.488 0.000 0.217 429 D C 0.292 176.523 176.300 -0.116 0.000 1.050 429 D CA 0.231 54.180 54.000 -0.085 0.000 0.856 429 D CB 0.201 40.970 40.800 -0.052 0.000 0.922 429 D HN 0.377 nan 8.370 nan 0.000 0.518 430 L N 0.934 122.042 121.223 -0.192 0.000 2.375 430 L HA 0.340 5.573 4.340 1.488 0.000 0.268 430 L C -2.131 174.623 176.870 -0.194 0.000 1.058 430 L CA -2.039 52.678 54.840 -0.205 0.000 0.803 430 L CB 0.770 42.645 42.059 -0.307 0.000 1.212 430 L HN -0.359 nan 8.230 nan 0.000 0.451 431 P HA -0.040 nan 4.420 nan 0.000 0.264 431 P C -0.039 177.177 177.300 -0.140 0.000 1.183 431 P CA -0.055 62.975 63.100 -0.116 0.000 0.763 431 P CB 0.603 32.250 31.700 -0.088 0.000 0.807 432 K N 4.661 124.994 120.400 -0.112 0.000 2.113 432 K HA -0.232 4.981 4.320 1.488 0.000 0.208 432 K C 1.764 178.314 176.600 -0.083 0.000 1.047 432 K CA 2.256 58.481 56.287 -0.104 0.000 0.928 432 K CB -1.117 31.342 32.500 -0.069 0.000 0.716 432 K HN 0.426 nan 8.250 nan 0.000 0.446 433 A N 0.721 123.501 122.820 -0.066 0.000 1.908 433 A HA -0.181 5.032 4.320 1.488 0.000 0.218 433 A C 1.790 179.347 177.584 -0.045 0.000 1.181 433 A CA 2.131 54.142 52.037 -0.045 0.000 0.627 433 A CB -0.768 18.206 19.000 -0.043 0.000 0.818 433 A HN 0.460 nan 8.150 nan 0.000 0.445 434 D N -0.656 119.697 120.400 -0.077 0.000 2.178 434 D HA -0.089 5.444 4.640 1.488 0.000 0.202 434 D C 2.232 178.479 176.300 -0.087 0.000 0.974 434 D CA 1.106 55.059 54.000 -0.078 0.000 0.841 434 D CB -0.276 40.460 40.800 -0.106 0.000 0.953 434 D HN 0.624 nan 8.370 nan 0.000 0.478 435 Q N 0.218 119.911 119.800 -0.178 0.000 2.016 435 Q HA -0.121 5.112 4.340 1.488 0.000 0.200 435 Q C 1.486 177.586 176.000 0.166 0.000 0.978 435 Q CA 1.043 56.723 55.803 -0.206 0.000 0.833 435 Q CB 0.045 28.573 28.738 -0.351 0.000 0.895 435 Q HN 0.291 nan 8.270 nan 0.000 0.427 436 D N 0.750 121.213 120.400 0.105 0.000 2.144 436 D HA -0.138 5.395 4.640 1.488 0.000 0.199 436 D C 1.885 178.310 176.300 0.209 0.000 0.984 436 D CA 0.717 54.822 54.000 0.176 0.000 0.834 436 D CB -0.034 40.818 40.800 0.087 0.000 0.955 436 D HN 0.190 nan 8.370 nan 0.000 0.465 437 L N 0.483 121.782 121.223 0.128 0.000 2.056 437 L HA -0.115 5.118 4.340 1.488 0.000 0.207 437 L C 2.417 179.378 176.870 0.152 0.000 1.078 437 L CA 0.734 55.638 54.840 0.105 0.000 0.749 437 L CB -0.116 41.970 42.059 0.046 0.000 0.901 437 L HN 0.026 nan 8.230 nan 0.000 0.433 438 L N -1.325 120.019 121.223 0.202 0.000 2.017 438 L HA -0.270 4.963 4.340 1.488 0.000 0.208 438 L C 2.507 179.567 176.870 0.317 0.000 1.073 438 L CA 1.369 56.363 54.840 0.257 0.000 0.745 438 L CB -0.690 41.578 42.059 0.348 0.000 0.894 438 L HN 0.228 nan 8.230 nan 0.000 0.432 439 F N 1.364 121.478 119.950 0.275 0.000 2.026 439 F HA -0.265 5.151 4.527 1.482 0.000 0.296 439 F C 2.492 178.428 175.800 0.225 0.000 1.133 439 F CA 1.956 60.113 58.000 0.261 0.000 1.188 439 F CB -0.328 38.827 39.000 0.259 0.000 0.968 439 F HN 0.048 nan 8.300 nan 0.000 0.476 440 E N -0.255 120.061 120.200 0.194 0.000 2.097 440 E HA -0.217 5.026 4.350 1.488 0.000 0.196 440 E C 2.227 178.835 176.600 0.012 0.000 1.000 440 E CA 1.684 58.111 56.400 0.044 0.000 0.804 440 E CB -0.399 29.371 29.700 0.117 0.000 0.740 440 E HN 0.372 nan 8.360 nan 0.000 0.454 441 S N 0.194 115.923 115.700 0.048 0.000 2.447 441 S HA -0.034 5.329 4.470 1.488 0.000 0.233 441 S C 1.787 176.398 174.600 0.019 0.000 1.006 441 S CA 0.874 59.091 58.200 0.028 0.000 0.957 441 S CB 0.211 63.439 63.200 0.046 0.000 0.773 441 S HN 0.355 nan 8.310 nan 0.000 0.507 442 A N -0.073 122.759 122.820 0.019 0.000 2.343 442 A HA 0.397 5.610 4.320 1.488 0.000 0.223 442 A C 1.357 178.910 177.584 -0.052 0.000 1.214 442 A CA -0.418 51.623 52.037 0.006 0.000 0.900 442 A CB -0.465 18.570 19.000 0.058 0.000 0.942 442 A HN 0.378 nan 8.150 nan 0.000 0.507 443 F N 1.005 120.792 119.950 -0.272 0.000 2.043 443 F HA -0.277 5.144 4.527 1.490 0.000 0.297 443 F C 1.790 177.546 175.800 -0.073 0.000 1.118 443 F CA 2.238 60.039 58.000 -0.332 0.000 1.202 443 F CB -0.380 38.335 39.000 -0.475 0.000 0.965 443 F HN 0.209 nan 8.300 nan 0.000 0.482 444 L N 0.050 121.134 121.223 -0.232 0.000 2.012 444 L HA -0.260 4.973 4.340 1.488 0.000 0.210 444 L C 2.466 179.306 176.870 -0.051 0.000 1.073 444 L CA 2.136 56.873 54.840 -0.173 0.000 0.748 444 L CB -0.642 41.444 42.059 0.044 0.000 0.891 444 L HN 0.310 nan 8.230 nan 0.000 0.431 445 E N -0.254 119.918 120.200 -0.046 0.000 2.085 445 E HA -0.256 4.987 4.350 1.488 0.000 0.194 445 E C 2.256 178.811 176.600 -0.075 0.000 0.994 445 E CA 1.178 57.558 56.400 -0.034 0.000 0.801 445 E CB -0.141 29.539 29.700 -0.033 0.000 0.743 445 E HN 0.491 nan 8.360 nan 0.000 0.453 446 L N 0.088 121.229 121.223 -0.136 0.000 2.056 446 L HA -0.148 5.085 4.340 1.488 0.000 0.207 446 L C 2.451 179.211 176.870 -0.184 0.000 1.078 446 L CA 0.925 55.653 54.840 -0.186 0.000 0.749 446 L CB -0.391 41.543 42.059 -0.209 0.000 0.901 446 L HN 0.142 nan 8.230 nan 0.000 0.433 447 F N 0.158 119.867 119.950 -0.402 0.000 2.171 447 F HA -0.175 5.252 4.527 1.500 0.000 0.300 447 F C 2.090 177.805 175.800 -0.141 0.000 1.090 447 F CA 1.429 59.235 58.000 -0.322 0.000 1.293 447 F CB -0.133 38.551 39.000 -0.526 0.000 1.013 447 F HN -0.244 nan 8.300 nan 0.000 0.486 448 V N 0.196 120.086 119.914 -0.039 0.000 2.446 448 V HA -0.185 4.828 4.120 1.488 0.000 0.244 448 V C 2.243 178.272 176.094 -0.108 0.000 1.039 448 V CA 1.387 63.622 62.300 -0.107 0.000 1.045 448 V CB -0.536 31.313 31.823 0.043 0.000 0.681 448 V HN 0.429 nan 8.190 nan 0.000 0.459 449 L N 0.394 121.600 121.223 -0.029 0.000 2.046 449 L HA -0.125 5.108 4.340 1.488 0.000 0.208 449 L C 2.565 179.546 176.870 0.185 0.000 1.077 449 L CA 1.936 56.866 54.840 0.149 0.000 0.747 449 L CB -0.559 41.566 42.059 0.110 0.000 0.896 449 L HN 0.158 nan 8.230 nan 0.000 0.432 450 R N -1.035 119.491 120.500 0.044 0.000 2.075 450 R HA -0.141 5.092 4.340 1.488 0.000 0.232 450 R C 2.171 178.383 176.300 -0.148 0.000 1.126 450 R CA 1.549 57.665 56.100 0.027 0.000 0.963 450 R CB -0.672 29.569 30.300 -0.099 0.000 0.858 450 R HN 0.342 nan 8.270 nan 0.000 0.435 451 L N 0.714 121.740 121.223 -0.328 0.000 2.017 451 L HA -0.090 5.143 4.340 1.488 0.000 0.208 451 L C 2.218 178.893 176.870 -0.325 0.000 1.073 451 L CA 2.046 56.599 54.840 -0.479 0.000 0.745 451 L CB -0.660 40.967 42.059 -0.720 0.000 0.894 451 L HN 0.138 nan 8.230 nan 0.000 0.432 452 A N -1.493 121.231 122.820 -0.160 0.000 1.933 452 A HA -0.285 4.928 4.320 1.488 0.000 0.218 452 A C 2.288 179.828 177.584 -0.074 0.000 1.175 452 A CA 1.924 53.933 52.037 -0.046 0.000 0.628 452 A CB -1.157 17.991 19.000 0.247 0.000 0.814 452 A HN 0.646 nan 8.150 nan 0.000 0.444 453 Y N 1.015 121.170 120.300 -0.242 0.000 2.220 453 Y HA -0.122 5.233 4.550 1.341 0.000 0.291 453 Y C 2.418 178.090 175.900 -0.380 0.000 1.129 453 Y CA 1.819 59.666 58.100 -0.421 0.000 1.161 453 Y CB -0.170 37.707 38.460 -0.971 0.000 0.997 453 Y HN 0.453 nan 8.280 nan 0.000 0.522 454 R N -0.426 119.866 120.500 -0.347 0.000 2.297 454 R HA 0.219 5.452 4.340 1.488 0.000 0.197 454 R C 0.374 176.470 176.300 -0.340 0.000 0.943 454 R CA 0.337 56.213 56.100 -0.374 0.000 1.038 454 R CB -0.204 29.939 30.300 -0.262 0.000 0.957 454 R HN 0.056 nan 8.270 nan 0.000 0.484 455 S N 1.096 116.597 115.700 -0.332 0.000 2.652 455 S HA 0.140 5.503 4.470 1.488 0.000 0.270 455 S C -0.423 174.023 174.600 -0.257 0.000 1.243 455 S CA -0.737 57.275 58.200 -0.313 0.000 0.999 455 S CB 1.168 64.162 63.200 -0.344 0.000 0.973 455 S HN 0.278 nan 8.310 nan 0.000 0.544 456 N N 2.243 120.813 118.700 -0.217 0.000 2.817 456 N HA 0.253 5.886 4.740 1.488 0.000 0.234 456 N C -1.734 173.692 175.510 -0.140 0.000 1.066 456 N CA -2.272 50.680 53.050 -0.163 0.000 0.926 456 N CB 0.990 39.401 38.487 -0.126 0.000 1.176 456 N HN 0.225 nan 8.380 nan 0.000 0.506 457 P HA -0.178 nan 4.420 nan 0.000 0.214 457 P C 1.455 178.704 177.300 -0.085 0.000 1.163 457 P CA 0.974 64.002 63.100 -0.121 0.000 0.889 457 P CB 0.432 32.064 31.700 -0.114 0.000 0.790 458 V N 1.194 121.068 119.914 -0.067 0.000 2.250 458 V HA -0.244 4.769 4.120 1.488 0.000 0.250 458 V C 2.424 178.509 176.094 -0.014 0.000 1.060 458 V CA 2.280 64.557 62.300 -0.039 0.000 1.030 458 V CB -1.518 30.284 31.823 -0.035 0.000 0.643 458 V HN 0.199 nan 8.190 nan 0.000 0.445 459 E N -0.358 119.838 120.200 -0.008 0.000 2.511 459 E HA 0.177 5.420 4.350 1.488 0.000 0.196 459 E C 1.551 178.196 176.600 0.075 0.000 1.066 459 E CA 0.496 56.926 56.400 0.051 0.000 0.871 459 E CB -0.051 29.683 29.700 0.056 0.000 0.863 459 E HN 0.712 nan 8.360 nan 0.000 0.520 460 G N 2.296 111.073 108.800 -0.039 0.000 2.198 460 G HA2 -0.329 4.524 3.960 1.488 0.000 0.260 460 G HA3 -0.329 4.524 3.960 1.488 0.000 0.260 460 G C -0.125 174.656 174.900 -0.198 0.000 1.025 460 G CA 0.270 45.263 45.100 -0.178 0.000 0.769 460 G HN 0.149 nan 8.290 nan 0.000 0.507 461 K N 0.122 120.474 120.400 -0.080 0.000 2.234 461 K HA 0.519 5.732 4.320 1.488 0.000 0.277 461 K C 0.100 176.578 176.600 -0.204 0.000 1.038 461 K CA -0.802 55.443 56.287 -0.071 0.000 0.888 461 K CB 1.305 33.733 32.500 -0.119 0.000 1.091 461 K HN 0.019 nan 8.250 nan 0.000 0.467 462 L N 5.192 126.286 121.223 -0.215 0.000 2.295 462 L HA 0.504 5.737 4.340 1.488 0.000 0.285 462 L C -0.069 176.530 176.870 -0.452 0.000 1.035 462 L CA -0.456 54.140 54.840 -0.405 0.000 0.806 462 L CB 1.013 42.808 42.059 -0.440 0.000 1.214 462 L HN 0.582 nan 8.230 nan 0.000 0.426 463 I N 3.528 123.739 120.570 -0.597 0.000 2.439 463 I HA 0.336 5.399 4.170 1.488 0.000 0.285 463 I C -0.462 175.313 176.117 -0.571 0.000 1.021 463 I CA -0.397 60.633 61.300 -0.449 0.000 1.091 463 I CB 1.489 39.285 38.000 -0.340 0.000 1.242 463 I HN 0.265 nan 8.210 nan 0.000 0.439 464 F N 3.375 123.235 119.950 -0.151 0.000 2.380 464 F HA 0.234 5.657 4.527 1.494 0.000 0.321 464 F C 1.598 177.344 175.800 -0.090 0.000 1.103 464 F CA -0.456 57.471 58.000 -0.121 0.000 1.067 464 F CB 0.637 39.639 39.000 0.003 0.000 1.265 464 F HN 0.469 nan 8.300 nan 0.000 0.517 465 C N 0.644 120.015 119.300 0.118 0.000 2.393 465 C HA -0.219 5.134 4.460 1.488 0.000 0.292 465 C C 1.956 177.002 174.990 0.092 0.000 1.347 465 C CA 1.704 60.765 59.018 0.072 0.000 1.810 465 C CB -2.184 25.632 27.740 0.128 0.000 1.899 465 C HN 0.873 nan 8.230 nan 0.000 0.532 466 N N -0.857 117.926 118.700 0.139 0.000 2.230 466 N HA 0.272 5.905 4.740 1.488 0.000 0.202 466 N C 1.179 176.728 175.510 0.065 0.000 1.119 466 N CA 0.794 53.903 53.050 0.099 0.000 0.851 466 N CB 0.348 38.900 38.487 0.108 0.000 0.990 466 N HN 0.435 nan 8.380 nan 0.000 0.497 467 G N 0.479 109.307 108.800 0.046 0.000 2.234 467 G HA2 -0.278 4.575 3.960 1.488 0.000 0.235 467 G HA3 -0.278 4.575 3.960 1.488 0.000 0.235 467 G C 0.042 174.929 174.900 -0.021 0.000 0.997 467 G CA 0.118 45.216 45.100 -0.003 0.000 0.623 467 G HN 0.209 nan 8.290 nan 0.000 0.514 468 V N 1.441 121.389 119.914 0.056 0.000 2.585 468 V HA 0.404 5.417 4.120 1.488 0.000 0.296 468 V C 0.761 176.898 176.094 0.071 0.000 1.035 468 V CA 0.147 62.484 62.300 0.062 0.000 1.084 468 V CB 1.611 33.489 31.823 0.092 0.000 0.953 468 V HN 0.399 nan 8.190 nan 0.000 0.483 469 V N 6.641 126.508 119.914 -0.077 0.000 2.350 469 V HA 0.444 5.457 4.120 1.488 0.000 0.285 469 V C -0.212 175.951 176.094 0.115 0.000 1.014 469 V CA -0.525 61.667 62.300 -0.180 0.000 0.831 469 V CB 1.285 32.636 31.823 -0.786 0.000 1.000 469 V HN 0.507 nan 8.190 nan 0.000 0.433 470 L N 2.880 124.270 121.223 0.279 0.000 2.304 470 L HA 0.637 5.870 4.340 1.488 0.000 0.268 470 L C -0.258 176.899 176.870 0.479 0.000 1.010 470 L CA -0.743 54.350 54.840 0.422 0.000 0.813 470 L CB 1.527 43.782 42.059 0.327 0.000 1.315 470 L HN 0.698 nan 8.230 nan 0.000 0.445 471 H N -0.233 119.023 119.070 0.311 0.000 2.483 471 H HA 0.289 5.738 4.556 1.489 0.000 0.338 471 H C 0.986 176.372 175.328 0.096 0.000 1.152 471 H CA -0.149 56.035 56.048 0.225 0.000 1.264 471 H CB 1.272 31.037 29.762 0.005 0.000 1.510 471 H HN 0.462 nan 8.280 nan 0.000 0.530 472 R N 2.637 122.783 120.500 -0.590 0.000 2.170 472 R HA -0.108 5.125 4.340 1.488 0.000 0.242 472 R C 1.040 177.281 176.300 -0.097 0.000 1.145 472 R CA 1.750 57.647 56.100 -0.338 0.000 0.984 472 R CB -0.174 29.886 30.300 -0.400 0.000 0.869 472 R HN 0.701 nan 8.270 nan 0.000 0.455 473 L N -0.261 121.022 121.223 0.100 0.000 2.209 473 L HA -0.076 5.157 4.340 1.488 0.000 0.207 473 L C 2.341 179.295 176.870 0.141 0.000 1.094 473 L CA 0.911 55.853 54.840 0.170 0.000 0.790 473 L CB -0.341 41.874 42.059 0.260 0.000 0.932 473 L HN 0.246 nan 8.230 nan 0.000 0.447 474 Q N -0.686 119.227 119.800 0.187 0.000 2.167 474 Q HA -0.153 5.080 4.340 1.488 0.000 0.202 474 Q C 2.405 178.564 176.000 0.264 0.000 0.970 474 Q CA 1.450 57.387 55.803 0.223 0.000 0.855 474 Q CB -0.178 28.692 28.738 0.220 0.000 0.911 474 Q HN 0.539 nan 8.270 nan 0.000 0.438 475 C N -0.364 119.049 119.300 0.188 0.000 2.467 475 C HA -0.004 5.349 4.460 1.488 0.000 0.279 475 C C 2.571 177.705 174.990 0.240 0.000 1.347 475 C CA -0.065 59.084 59.018 0.219 0.000 1.748 475 C CB -0.683 27.023 27.740 -0.056 0.000 1.977 475 C HN 0.383 nan 8.230 nan 0.000 0.501 476 V N 1.500 121.485 119.914 0.117 0.000 2.688 476 V HA -0.215 4.798 4.120 1.488 0.000 0.256 476 V C 2.460 178.587 176.094 0.055 0.000 1.084 476 V CA 1.825 64.172 62.300 0.080 0.000 1.103 476 V CB -0.543 31.299 31.823 0.031 0.000 0.688 476 V HN 0.555 nan 8.190 nan 0.000 0.480 477 R N -0.652 119.883 120.500 0.059 0.000 2.153 477 R HA 0.057 5.290 4.340 1.488 0.000 0.218 477 R C 2.179 178.490 176.300 0.019 0.000 1.072 477 R CA 1.077 57.160 56.100 -0.027 0.000 0.990 477 R CB -0.362 29.802 30.300 -0.227 0.000 0.889 477 R HN 0.586 nan 8.270 nan 0.000 0.452 478 G N -0.174 108.702 108.800 0.127 0.000 2.662 478 G HA2 -0.092 4.761 3.960 1.488 0.000 0.207 478 G HA3 -0.092 4.761 3.960 1.488 0.000 0.207 478 G C 0.935 175.592 174.900 -0.405 0.000 1.154 478 G CA -0.163 44.924 45.100 -0.021 0.000 0.837 478 G HN 0.062 nan 8.290 nan 0.000 0.580 479 F N 1.534 121.329 119.950 -0.259 0.000 2.367 479 F HA 0.314 5.734 4.527 1.488 0.000 0.298 479 F C 1.973 177.681 175.800 -0.154 0.000 1.094 479 F CA 0.680 58.512 58.000 -0.280 0.000 1.409 479 F CB -0.270 38.797 39.000 0.111 0.000 1.064 479 F HN 0.433 nan 8.300 nan 0.000 0.528 480 G N 0.663 109.489 108.800 0.042 0.000 2.660 480 G HA2 -0.275 4.578 3.960 1.488 0.000 0.215 480 G HA3 -0.275 4.578 3.960 1.488 0.000 0.215 480 G C 0.777 175.725 174.900 0.079 0.000 1.345 480 G CA -0.045 45.038 45.100 -0.028 0.000 0.877 480 G HN 0.416 nan 8.290 nan 0.000 0.549 481 E N -0.793 119.434 120.200 0.044 0.000 2.472 481 E HA -0.105 5.138 4.350 1.488 0.000 0.200 481 E C 1.793 178.500 176.600 0.179 0.000 1.046 481 E CA 1.336 57.782 56.400 0.077 0.000 0.871 481 E CB -0.037 29.687 29.700 0.040 0.000 0.806 481 E HN 0.603 nan 8.360 nan 0.000 0.533 482 W N 1.878 123.190 121.300 0.021 0.000 2.342 482 W HA -0.145 5.410 4.660 1.492 0.000 0.297 482 W C 1.823 178.399 176.519 0.094 0.000 1.213 482 W CA 0.694 58.083 57.345 0.073 0.000 1.251 482 W CB -0.318 29.212 29.460 0.117 0.000 1.136 482 W HN 0.077 nan 8.180 nan 0.000 0.526 483 I N 1.247 121.871 120.570 0.089 0.000 2.248 483 I HA -0.297 4.766 4.170 1.488 0.000 0.248 483 I C 1.550 177.580 176.117 -0.145 0.000 1.107 483 I CA 2.035 63.233 61.300 -0.171 0.000 1.373 483 I CB -1.012 36.909 38.000 -0.132 0.000 1.055 483 I HN -0.030 nan 8.210 nan 0.000 0.418 484 D N -0.193 120.185 120.400 -0.036 0.000 2.178 484 D HA -0.088 5.445 4.640 1.488 0.000 0.202 484 D C 2.298 178.594 176.300 -0.006 0.000 0.974 484 D CA 0.985 54.970 54.000 -0.025 0.000 0.841 484 D CB 0.108 40.914 40.800 0.010 0.000 0.953 484 D HN 0.256 nan 8.370 nan 0.000 0.478 485 S N 0.396 116.118 115.700 0.037 0.000 2.406 485 S HA -0.014 5.348 4.470 1.488 0.000 0.228 485 S C 2.178 176.793 174.600 0.025 0.000 1.020 485 S CA 0.298 58.547 58.200 0.082 0.000 0.965 485 S CB 0.075 63.402 63.200 0.212 0.000 0.798 485 S HN 0.269 nan 8.310 nan 0.000 0.488 486 I N 0.922 121.411 120.570 -0.135 0.000 2.252 486 I HA -0.112 4.951 4.170 1.488 0.000 0.245 486 I C 2.129 178.206 176.117 -0.067 0.000 1.102 486 I CA 0.864 62.056 61.300 -0.180 0.000 1.385 486 I CB -0.455 37.276 38.000 -0.449 0.000 1.064 486 I HN 0.137 nan 8.210 nan 0.000 0.414 487 V N 1.021 120.868 119.914 -0.112 0.000 2.407 487 V HA -0.294 4.719 4.120 1.488 0.000 0.248 487 V C 2.521 178.591 176.094 -0.040 0.000 1.055 487 V CA 2.154 64.394 62.300 -0.101 0.000 1.049 487 V CB -0.672 31.077 31.823 -0.123 0.000 0.662 487 V HN 0.525 nan 8.190 nan 0.000 0.455 488 E N -0.316 119.886 120.200 0.003 0.000 2.110 488 E HA -0.272 4.971 4.350 1.488 0.000 0.193 488 E C 2.118 178.752 176.600 0.057 0.000 0.988 488 E CA 1.554 57.970 56.400 0.027 0.000 0.804 488 E CB -0.213 29.518 29.700 0.053 0.000 0.745 488 E HN 0.573 nan 8.360 nan 0.000 0.458 489 F N 0.931 120.857 119.950 -0.040 0.000 2.186 489 F HA -0.114 5.302 4.527 1.482 0.000 0.299 489 F C 2.564 178.342 175.800 -0.037 0.000 1.090 489 F CA 1.567 59.553 58.000 -0.024 0.000 1.307 489 F CB -0.530 38.460 39.000 -0.017 0.000 1.019 489 F HN 0.009 nan 8.300 nan 0.000 0.489 490 S N -0.973 114.729 115.700 0.003 0.000 2.370 490 S HA -0.244 5.119 4.470 1.488 0.000 0.226 490 S C 2.407 176.909 174.600 -0.162 0.000 1.033 490 S CA 1.733 59.872 58.200 -0.101 0.000 1.011 490 S CB -0.916 62.225 63.200 -0.098 0.000 0.852 490 S HN 0.546 nan 8.310 nan 0.000 0.457 491 S N 1.339 116.965 115.700 -0.123 0.000 2.368 491 S HA -0.090 5.273 4.470 1.488 0.000 0.224 491 S C 1.842 176.367 174.600 -0.125 0.000 1.029 491 S CA 1.467 59.602 58.200 -0.108 0.000 0.988 491 S CB -0.709 62.447 63.200 -0.072 0.000 0.838 491 S HN 0.639 nan 8.310 nan 0.000 0.462 492 N N 1.304 119.908 118.700 -0.160 0.000 2.188 492 N HA -0.029 5.604 4.740 1.488 0.000 0.184 492 N C 1.638 177.017 175.510 -0.218 0.000 1.018 492 N CA 0.967 53.917 53.050 -0.166 0.000 0.858 492 N CB -0.748 37.640 38.487 -0.165 0.000 0.989 492 N HN 0.354 nan 8.380 nan 0.000 0.426 493 L N 1.744 122.752 121.223 -0.359 0.000 2.017 493 L HA -0.134 5.099 4.340 1.488 0.000 0.208 493 L C 2.062 178.869 176.870 -0.105 0.000 1.073 493 L CA 1.664 56.321 54.840 -0.305 0.000 0.745 493 L CB -0.465 41.347 42.059 -0.411 0.000 0.894 493 L HN 0.169 nan 8.230 nan 0.000 0.432 494 Q N -0.583 119.155 119.800 -0.105 0.000 2.230 494 Q HA -0.066 5.167 4.340 1.488 0.000 0.202 494 Q C 0.490 176.467 176.000 -0.037 0.000 0.963 494 Q CA 0.256 56.019 55.803 -0.066 0.000 0.866 494 Q CB -0.238 28.431 28.738 -0.115 0.000 0.931 494 Q HN 0.569 nan 8.270 nan 0.000 0.452 498 I N 1.696 122.418 120.570 0.254 0.000 2.436 498 I HA 0.007 5.070 4.170 1.488 0.000 0.289 498 I C 0.627 176.921 176.117 0.296 0.000 1.083 498 I CA -0.372 61.110 61.300 0.305 0.000 1.372 498 I CB 0.146 38.299 38.000 0.254 0.000 1.408 498 I HN 0.171 nan 8.210 nan 0.000 0.516 499 D N 5.481 126.033 120.400 0.254 0.000 2.361 499 D HA -0.036 5.497 4.640 1.488 0.000 0.239 499 D C 1.158 177.572 176.300 0.191 0.000 1.200 499 D CA -0.305 53.823 54.000 0.213 0.000 0.915 499 D CB 1.116 42.047 40.800 0.218 0.000 1.170 499 D HN 0.549 nan 8.370 nan 0.000 0.444 500 I N 0.080 120.742 120.570 0.153 0.000 2.335 500 I HA -0.313 4.750 4.170 1.488 0.000 0.251 500 I C 1.637 177.744 176.117 -0.017 0.000 1.129 500 I CA 1.203 62.555 61.300 0.087 0.000 1.402 500 I CB 0.008 38.059 38.000 0.085 0.000 1.069 500 I HN 0.365 nan 8.210 nan 0.000 0.424 501 S N 0.621 116.276 115.700 -0.074 0.000 2.371 501 S HA -0.037 5.326 4.470 1.488 0.000 0.224 501 S C 2.090 176.545 174.600 -0.242 0.000 1.029 501 S CA 1.089 59.135 58.200 -0.256 0.000 0.978 501 S CB -0.213 62.600 63.200 -0.646 0.000 0.833 501 S HN 0.643 nan 8.310 nan 0.000 0.466 502 A N 0.493 123.245 122.820 -0.112 0.000 1.968 502 A HA 0.040 5.253 4.320 1.488 0.000 0.217 502 A C 1.848 179.374 177.584 -0.096 0.000 1.169 502 A CA 0.951 52.983 52.037 -0.009 0.000 0.638 502 A CB -0.673 18.437 19.000 0.184 0.000 0.812 502 A HN 0.519 nan 8.150 nan 0.000 0.446 503 F N 0.864 120.660 119.950 -0.257 0.000 2.259 503 F HA -0.064 5.313 4.527 1.417 0.000 0.298 503 F C 2.377 177.960 175.800 -0.362 0.000 1.088 503 F CA 1.611 59.334 58.000 -0.460 0.000 1.358 503 F CB -0.051 38.335 39.000 -1.022 0.000 1.040 503 F HN 0.176 nan 8.300 nan 0.000 0.505 504 S N -0.673 114.852 115.700 -0.292 0.000 2.402 504 S HA -0.182 5.181 4.470 1.488 0.000 0.229 504 S C 2.142 176.662 174.600 -0.134 0.000 1.021 504 S CA 1.242 59.343 58.200 -0.165 0.000 0.974 504 S CB -0.784 62.406 63.200 -0.015 0.000 0.800 504 S HN 0.539 nan 8.310 nan 0.000 0.484 505 C N 1.174 120.376 119.300 -0.164 0.000 2.466 505 C HA 0.109 5.462 4.460 1.488 0.000 0.278 505 C C 2.454 177.357 174.990 -0.145 0.000 1.288 505 C CA -0.046 58.907 59.018 -0.108 0.000 1.722 505 C CB -1.134 26.556 27.740 -0.084 0.000 2.017 505 C HN 0.487 nan 8.230 nan 0.000 0.488 506 I N 1.846 122.255 120.570 -0.268 0.000 2.226 506 I HA -0.184 4.879 4.170 1.488 0.000 0.245 506 I C 2.775 178.703 176.117 -0.316 0.000 1.100 506 I CA 2.049 63.175 61.300 -0.291 0.000 1.374 506 I CB -1.624 36.155 38.000 -0.369 0.000 1.057 506 I HN 0.272 nan 8.210 nan 0.000 0.413 507 A N 0.743 123.241 122.820 -0.535 0.000 1.902 507 A HA -0.128 5.085 4.320 1.488 0.000 0.217 507 A C 2.556 180.177 177.584 0.062 0.000 1.181 507 A CA 1.982 53.776 52.037 -0.406 0.000 0.623 507 A CB -0.742 17.878 19.000 -0.633 0.000 0.818 507 A HN 0.423 nan 8.150 nan 0.000 0.443 508 A N -0.375 122.574 122.820 0.214 0.000 1.930 508 A HA 0.012 5.225 4.320 1.488 0.000 0.217 508 A C 2.064 179.727 177.584 0.132 0.000 1.175 508 A CA 1.356 53.562 52.037 0.281 0.000 0.627 508 A CB -0.550 18.510 19.000 0.100 0.000 0.815 508 A HN 0.467 nan 8.150 nan 0.000 0.443 509 L N -0.695 120.554 121.223 0.042 0.000 2.362 509 L HA -0.007 5.226 4.340 1.488 0.000 0.219 509 L C 1.775 178.667 176.870 0.037 0.000 1.134 509 L CA 0.159 55.014 54.840 0.026 0.000 0.807 509 L CB -0.658 41.394 42.059 -0.012 0.000 0.927 509 L HN 0.462 nan 8.230 nan 0.000 0.447 513 T N 1.479 116.087 114.554 0.090 0.000 2.792 513 T HA 0.529 5.772 4.350 1.488 0.000 0.303 513 T C -1.016 173.721 174.700 0.061 0.000 1.310 513 T CA -0.283 61.856 62.100 0.064 0.000 1.007 513 T CB 2.093 70.996 68.868 0.058 0.000 1.335 513 T HN 0.896 nan 8.240 nan 0.000 0.504 514 E N 2.733 122.963 120.200 0.050 0.000 2.376 514 E HA 0.415 5.658 4.350 1.488 0.000 0.266 514 E C -0.576 176.058 176.600 0.057 0.000 1.009 514 E CA -0.450 55.979 56.400 0.048 0.000 0.902 514 E CB 0.498 30.225 29.700 0.044 0.000 0.972 514 E HN 0.275 nan 8.360 nan 0.000 0.439 515 R N 2.289 122.824 120.500 0.059 0.000 2.651 515 R HA 0.217 5.450 4.340 1.488 0.000 0.278 515 R C -1.036 175.312 176.300 0.079 0.000 1.010 515 R CA -1.157 54.986 56.100 0.071 0.000 0.896 515 R CB 1.184 31.521 30.300 0.061 0.000 1.211 515 R HN 0.738 nan 8.270 nan 0.000 0.456 516 H N 0.083 119.163 119.070 0.017 0.000 2.886 516 H HA 0.291 5.740 4.556 1.488 0.000 0.329 516 H C 1.233 176.567 175.328 0.011 0.000 1.044 516 H CA 2.132 58.188 56.048 0.014 0.000 1.456 516 H CB 0.502 30.273 29.762 0.015 0.000 1.464 516 H HN 0.900 nan 8.280 nan 0.000 0.573 517 G N 3.596 112.052 108.800 -0.573 0.000 2.179 517 G HA2 -0.244 4.609 3.960 1.488 0.000 0.220 517 G HA3 -0.244 4.609 3.960 1.488 0.000 0.220 517 G C -0.413 174.380 174.900 -0.178 0.000 0.990 517 G CA -0.081 44.782 45.100 -0.394 0.000 0.646 517 G HN 0.650 nan 8.290 nan 0.000 0.517 518 L N 1.213 122.364 121.223 -0.121 0.000 2.453 518 L HA 0.401 5.634 4.340 1.488 0.000 0.272 518 L C 1.749 178.578 176.870 -0.068 0.000 1.182 518 L CA 0.788 55.588 54.840 -0.067 0.000 0.858 518 L CB 0.815 42.854 42.059 -0.034 0.000 1.120 518 L HN 0.239 nan 8.230 nan 0.000 0.474 519 K N 1.821 122.185 120.400 -0.059 0.000 2.076 519 K HA 0.020 5.233 4.320 1.488 0.000 0.204 519 K C -0.088 176.486 176.600 -0.044 0.000 1.051 519 K CA 0.936 57.191 56.287 -0.053 0.000 0.949 519 K CB 0.302 32.770 32.500 -0.053 0.000 0.726 519 K HN 0.474 nan 8.250 nan 0.000 0.443 520 E N 0.852 121.025 120.200 -0.045 0.000 2.884 520 E HA 0.098 5.341 4.350 1.488 0.000 0.221 520 E C -2.071 174.512 176.600 -0.028 0.000 1.137 520 E CA -1.715 54.663 56.400 -0.037 0.000 1.160 520 E CB 1.052 30.724 29.700 -0.046 0.000 1.385 520 E HN 0.165 nan 8.360 nan 0.000 0.442 521 P HA -0.185 nan 4.420 nan 0.000 0.219 521 P C 1.318 178.617 177.300 -0.002 0.000 1.146 521 P CA 0.984 64.079 63.100 -0.008 0.000 0.808 521 P CB 0.646 32.344 31.700 -0.004 0.000 0.779 522 K N 0.197 120.594 120.400 -0.006 0.000 2.103 522 K HA -0.044 5.169 4.320 1.488 0.000 0.204 522 K C 2.334 178.931 176.600 -0.004 0.000 1.052 522 K CA 1.007 57.292 56.287 -0.003 0.000 0.945 522 K CB -0.408 32.089 32.500 -0.005 0.000 0.722 522 K HN -0.167 nan 8.250 nan 0.000 0.443 523 R N 0.091 120.584 120.500 -0.012 0.000 2.075 523 R HA -0.016 5.217 4.340 1.488 0.000 0.232 523 R C 2.228 178.523 176.300 -0.009 0.000 1.126 523 R CA 1.173 57.264 56.100 -0.016 0.000 0.963 523 R CB -0.940 29.341 30.300 -0.031 0.000 0.858 523 R HN 0.114 nan 8.270 nan 0.000 0.435 524 V N 1.306 121.216 119.914 -0.006 0.000 2.295 524 V HA -0.222 4.791 4.120 1.488 0.000 0.246 524 V C 2.447 178.554 176.094 0.022 0.000 1.049 524 V CA 1.897 64.204 62.300 0.012 0.000 1.024 524 V CB -0.494 31.340 31.823 0.019 0.000 0.648 524 V HN 0.394 nan 8.190 nan 0.000 0.447 525 E N -0.065 120.144 120.200 0.016 0.000 2.110 525 E HA -0.266 4.977 4.350 1.488 0.000 0.193 525 E C 2.176 178.785 176.600 0.016 0.000 0.988 525 E CA 1.530 57.941 56.400 0.018 0.000 0.804 525 E CB -0.010 29.699 29.700 0.015 0.000 0.745 525 E HN 0.712 nan 8.360 nan 0.000 0.458 526 E N 0.430 120.637 120.200 0.011 0.000 2.072 526 E HA -0.134 5.109 4.350 1.488 0.000 0.191 526 E C 2.202 178.810 176.600 0.013 0.000 0.985 526 E CA 0.591 56.997 56.400 0.009 0.000 0.801 526 E CB -0.026 29.676 29.700 0.004 0.000 0.750 526 E HN 0.286 nan 8.360 nan 0.000 0.452 527 L N 1.146 122.379 121.223 0.016 0.000 2.093 527 L HA -0.228 5.005 4.340 1.488 0.000 0.208 527 L C 2.654 179.540 176.870 0.026 0.000 1.085 527 L CA 1.407 56.260 54.840 0.022 0.000 0.755 527 L CB -0.274 41.806 42.059 0.035 0.000 0.904 527 L HN 0.272 nan 8.230 nan 0.000 0.435 528 Q N 0.330 120.148 119.800 0.030 0.000 2.002 528 Q HA -0.273 4.960 4.340 1.488 0.000 0.204 528 Q C 1.747 177.760 176.000 0.021 0.000 0.988 528 Q CA 2.475 58.295 55.803 0.030 0.000 0.843 528 Q CB -0.186 28.571 28.738 0.032 0.000 0.908 528 Q HN 0.612 nan 8.270 nan 0.000 0.420 529 N N -0.234 118.477 118.700 0.019 0.000 2.289 529 N HA -0.149 5.484 4.740 1.488 0.000 0.184 529 N C 1.707 177.227 175.510 0.017 0.000 1.016 529 N CA 0.840 53.900 53.050 0.017 0.000 0.872 529 N CB 0.016 38.512 38.487 0.016 0.000 0.973 529 N HN 0.189 nan 8.380 nan 0.000 0.433 530 K N 0.732 121.141 120.400 0.015 0.000 2.103 530 K HA 0.019 5.232 4.320 1.488 0.000 0.204 530 K C 1.807 178.415 176.600 0.012 0.000 1.052 530 K CA 0.716 57.011 56.287 0.013 0.000 0.945 530 K CB 0.131 32.638 32.500 0.010 0.000 0.722 530 K HN 0.152 nan 8.250 nan 0.000 0.443 531 I N 0.506 121.082 120.570 0.011 0.000 2.286 531 I HA -0.223 4.840 4.170 1.488 0.000 0.245 531 I C 2.233 178.354 176.117 0.008 0.000 1.104 531 I CA 0.740 62.044 61.300 0.005 0.000 1.397 531 I CB -0.257 37.745 38.000 0.003 0.000 1.072 531 I HN 0.026 nan 8.210 nan 0.000 0.417 532 V N -0.972 118.949 119.914 0.011 0.000 2.343 532 V HA -0.264 4.749 4.120 1.488 0.000 0.247 532 V C 1.802 177.911 176.094 0.026 0.000 1.051 532 V CA 2.254 64.562 62.300 0.014 0.000 1.036 532 V CB -1.229 30.602 31.823 0.014 0.000 0.654 532 V HN 0.443 nan 8.190 nan 0.000 0.451 533 N N -0.310 118.406 118.700 0.027 0.000 2.120 533 N HA -0.204 5.429 4.740 1.488 0.000 0.188 533 N C 2.032 177.569 175.510 0.045 0.000 1.024 533 N CA 1.662 54.733 53.050 0.035 0.000 0.852 533 N CB -0.361 38.143 38.487 0.030 0.000 1.003 533 N HN 0.700 nan 8.380 nan 0.000 0.424 534 C N 0.709 120.030 119.300 0.035 0.000 2.425 534 C HA 0.006 5.359 4.460 1.488 0.000 0.277 534 C C 2.500 177.528 174.990 0.063 0.000 1.280 534 C CA 0.352 59.393 59.018 0.037 0.000 1.744 534 C CB -1.089 26.659 27.740 0.013 0.000 1.989 534 C HN 0.425 nan 8.230 nan 0.000 0.491 535 L N 1.586 122.842 121.223 0.055 0.000 2.109 535 L HA 0.037 5.270 4.340 1.488 0.000 0.207 535 L C 2.549 179.496 176.870 0.127 0.000 1.086 535 L CA 2.259 57.148 54.840 0.082 0.000 0.760 535 L CB -1.166 40.913 42.059 0.034 0.000 0.910 535 L HN 0.418 nan 8.230 nan 0.000 0.437 536 K N -0.705 119.750 120.400 0.092 0.000 2.057 536 K HA -0.177 5.036 4.320 1.488 0.000 0.207 536 K C 1.632 178.302 176.600 0.116 0.000 1.049 536 K CA 1.699 58.043 56.287 0.094 0.000 0.931 536 K CB -0.110 32.430 32.500 0.067 0.000 0.714 536 K HN 0.383 nan 8.250 nan 0.000 0.440 537 D N -0.416 120.056 120.400 0.121 0.000 2.117 537 D HA -0.169 5.364 4.640 1.488 0.000 0.198 537 D C 1.856 178.261 176.300 0.174 0.000 0.982 537 D CA 1.156 55.241 54.000 0.142 0.000 0.828 537 D CB -0.349 40.519 40.800 0.112 0.000 0.967 537 D HN 0.404 nan 8.370 nan 0.000 0.464 538 H N 0.580 119.698 119.070 0.079 0.000 2.387 538 H HA -0.054 5.403 4.556 1.502 0.000 0.299 538 H C 1.827 177.229 175.328 0.123 0.000 1.090 538 H CA 1.296 57.390 56.048 0.077 0.000 1.332 538 H CB -0.036 29.758 29.762 0.053 0.000 1.386 538 H HN -0.088 nan 8.280 nan 0.000 0.516 539 V N -0.297 119.663 119.914 0.077 0.000 2.649 539 V HA -0.103 4.910 4.120 1.488 0.000 0.248 539 V C 2.272 178.394 176.094 0.046 0.000 1.054 539 V CA 1.826 64.159 62.300 0.056 0.000 1.073 539 V CB -0.228 31.716 31.823 0.203 0.000 0.699 539 V HN 0.783 nan 8.190 nan 0.000 0.463 540 T N -3.101 111.502 114.554 0.080 0.000 3.040 540 T HA 0.164 5.407 4.350 1.488 0.000 0.250 540 T C 0.511 175.246 174.700 0.059 0.000 1.058 540 T CA -0.344 61.790 62.100 0.058 0.000 0.988 540 T CB -0.365 68.537 68.868 0.057 0.000 0.993 540 T HN 0.158 nan 8.240 nan 0.000 0.519 541 F N 3.911 123.844 119.950 -0.029 0.000 2.629 541 F HA 0.187 5.608 4.527 1.490 0.000 0.369 541 F C 0.825 176.606 175.800 -0.032 0.000 1.125 541 F CA -0.354 57.631 58.000 -0.024 0.000 1.330 541 F CB -0.212 38.772 39.000 -0.027 0.000 1.071 541 F HN 0.358 nan 8.300 nan 0.000 0.595 542 N N 4.175 122.202 118.700 -1.121 0.000 2.666 542 N HA -0.343 5.290 4.740 1.488 0.000 0.274 542 N C -0.211 175.101 175.510 -0.331 0.000 1.043 542 N CA 1.297 53.871 53.050 -0.793 0.000 0.782 542 N CB -1.412 36.514 38.487 -0.935 0.000 0.912 542 N HN 0.809 nan 8.380 nan 0.000 0.556 543 N N -1.575 116.992 118.700 -0.222 0.000 2.710 543 N HA -0.195 5.438 4.740 1.488 0.000 0.249 543 N C 1.140 176.596 175.510 -0.090 0.000 1.059 543 N CA 1.095 54.072 53.050 -0.122 0.000 0.720 543 N CB -1.126 37.297 38.487 -0.106 0.000 0.983 543 N HN 0.729 nan 8.380 nan 0.000 0.544 544 G N -0.981 107.773 108.800 -0.077 0.000 2.559 544 G HA2 -0.012 4.841 3.960 1.488 0.000 0.216 544 G HA3 -0.012 4.841 3.960 1.488 0.000 0.216 544 G C 1.340 176.210 174.900 -0.050 0.000 1.126 544 G CA 0.721 45.788 45.100 -0.055 0.000 0.778 544 G HN 0.510 nan 8.290 nan 0.000 0.543 545 G N 0.239 109.021 108.800 -0.029 0.000 2.796 545 G HA2 0.110 4.963 3.960 1.488 0.000 0.210 545 G HA3 0.110 4.963 3.960 1.488 0.000 0.210 545 G C 1.519 176.407 174.900 -0.019 0.000 1.146 545 G CA 0.439 45.534 45.100 -0.010 0.000 0.779 545 G HN 0.312 nan 8.290 nan 0.000 0.535 546 L N 1.540 122.744 121.223 -0.032 0.000 2.034 546 L HA -0.155 5.078 4.340 1.488 0.000 0.217 546 L C 1.623 178.476 176.870 -0.028 0.000 1.077 546 L CA 2.128 56.950 54.840 -0.030 0.000 0.769 546 L CB -0.566 41.470 42.059 -0.039 0.000 0.890 546 L HN 0.278 nan 8.230 nan 0.000 0.435 547 N N -1.013 117.662 118.700 -0.041 0.000 2.235 547 N HA 0.136 5.769 4.740 1.488 0.000 0.209 547 N C -0.556 174.924 175.510 -0.049 0.000 1.122 547 N CA 0.044 53.069 53.050 -0.043 0.000 0.845 547 N CB 0.188 38.645 38.487 -0.051 0.000 1.004 547 N HN 0.412 nan 8.380 nan 0.000 0.499 548 R N -0.531 119.944 120.500 -0.042 0.000 2.754 548 R HA 0.245 5.478 4.340 1.488 0.000 0.255 548 R C -2.535 173.792 176.300 0.045 0.000 1.723 548 R CA -1.141 54.945 56.100 -0.024 0.000 1.596 548 R CB 0.365 30.575 30.300 -0.150 0.000 1.424 548 R HN -0.090 nan 8.270 nan 0.000 0.662 549 P HA -0.233 nan 4.420 nan 0.000 0.214 549 P C -0.184 177.159 177.300 0.071 0.000 1.172 549 P CA 1.546 64.673 63.100 0.046 0.000 0.925 549 P CB 0.096 31.815 31.700 0.032 0.000 0.793 550 N N -2.081 116.669 118.700 0.083 0.000 2.453 550 N HA 0.124 5.756 4.740 1.488 0.000 0.270 550 N C 0.951 176.530 175.510 0.115 0.000 1.195 550 N CA -0.343 52.755 53.050 0.080 0.000 0.902 550 N CB -0.592 37.925 38.487 0.050 0.000 1.186 550 N HN 0.209 nan 8.380 nan 0.000 0.510 551 Y N 0.832 121.139 120.300 0.012 0.000 2.181 551 Y HA -0.151 5.288 4.550 1.481 0.000 0.288 551 Y C 1.961 177.873 175.900 0.020 0.000 1.146 551 Y CA 1.150 59.259 58.100 0.015 0.000 1.164 551 Y CB 0.162 38.632 38.460 0.016 0.000 0.982 551 Y HN 0.215 nan 8.280 nan 0.000 0.515 552 L N -0.499 120.760 121.223 0.060 0.000 2.042 552 L HA -0.214 5.019 4.340 1.488 0.000 0.210 552 L C 2.382 179.215 176.870 -0.061 0.000 1.076 552 L CA 2.436 57.262 54.840 -0.024 0.000 0.749 552 L CB -1.302 40.785 42.059 0.046 0.000 0.893 552 L HN 0.376 nan 8.230 nan 0.000 0.432 553 S N -0.455 115.233 115.700 -0.020 0.000 2.383 553 S HA -0.216 5.147 4.470 1.488 0.000 0.227 553 S C 1.990 176.564 174.600 -0.043 0.000 1.026 553 S CA 1.579 59.768 58.200 -0.019 0.000 0.981 553 S CB -0.080 63.123 63.200 0.006 0.000 0.818 553 S HN 0.441 nan 8.310 nan 0.000 0.472 554 K N 0.774 121.137 120.400 -0.063 0.000 2.057 554 K HA 0.057 5.270 4.320 1.488 0.000 0.207 554 K C 1.843 178.362 176.600 -0.134 0.000 1.049 554 K CA 1.037 57.278 56.287 -0.076 0.000 0.931 554 K CB -0.711 31.754 32.500 -0.058 0.000 0.714 554 K HN 0.278 nan 8.250 nan 0.000 0.440 555 L N 0.287 121.364 121.223 -0.244 0.000 1.989 555 L HA -0.133 5.100 4.340 1.488 0.000 0.211 555 L C 1.997 178.795 176.870 -0.121 0.000 1.071 555 L CA 1.478 56.169 54.840 -0.248 0.000 0.749 555 L CB -0.862 40.991 42.059 -0.343 0.000 0.890 555 L HN 0.199 nan 8.230 nan 0.000 0.431 556 L N -0.537 120.633 121.223 -0.088 0.000 2.131 556 L HA -0.068 5.165 4.340 1.488 0.000 0.210 556 L C 2.500 179.361 176.870 -0.016 0.000 1.092 556 L CA 1.841 56.656 54.840 -0.043 0.000 0.759 556 L CB -1.914 40.128 42.059 -0.028 0.000 0.903 556 L HN 0.348 nan 8.230 nan 0.000 0.435 557 G N -1.178 107.612 108.800 -0.016 0.000 2.479 557 G HA2 -0.238 4.615 3.960 1.488 0.000 0.220 557 G HA3 -0.238 4.615 3.960 1.488 0.000 0.220 557 G C 1.730 176.656 174.900 0.043 0.000 1.115 557 G CA 0.290 45.397 45.100 0.011 0.000 0.757 557 G HN 0.219 nan 8.290 nan 0.000 0.560 558 K N 0.023 120.448 120.400 0.042 0.000 2.288 558 K HA 0.144 5.357 4.320 1.488 0.000 0.201 558 K C 2.393 179.096 176.600 0.172 0.000 1.048 558 K CA 0.232 56.598 56.287 0.133 0.000 0.956 558 K CB -0.182 32.374 32.500 0.093 0.000 0.746 558 K HN 0.380 nan 8.250 nan 0.000 0.461 559 L N 0.444 121.715 121.223 0.081 0.000 2.056 559 L HA -0.113 5.120 4.340 1.488 0.000 0.207 559 L C -0.699 176.198 176.870 0.045 0.000 1.078 559 L CA 1.179 56.051 54.840 0.054 0.000 0.749 559 L CB -1.353 40.719 42.059 0.022 0.000 0.901 559 L HN 0.038 nan 8.230 nan 0.000 0.433 560 P HA -0.108 nan 4.420 nan 0.000 0.220 560 P C 1.264 178.593 177.300 0.048 0.000 1.152 560 P CA 1.039 64.163 63.100 0.040 0.000 0.812 560 P CB 0.120 31.843 31.700 0.039 0.000 0.792 561 E N -0.600 119.653 120.200 0.088 0.000 2.077 561 E HA -0.171 5.072 4.350 1.488 0.000 0.193 561 E C 1.838 178.439 176.600 0.001 0.000 0.989 561 E CA 0.779 57.250 56.400 0.117 0.000 0.800 561 E CB -0.671 29.188 29.700 0.264 0.000 0.746 561 E HN 0.108 nan 8.360 nan 0.000 0.452 562 L N 1.149 122.333 121.223 -0.064 0.000 2.083 562 L HA -0.166 5.067 4.340 1.488 0.000 0.209 562 L C 2.305 179.085 176.870 -0.151 0.000 1.083 562 L CA 1.736 56.384 54.840 -0.319 0.000 0.752 562 L CB -0.215 41.736 42.059 -0.180 0.000 0.899 562 L HN -0.116 nan 8.230 nan 0.000 0.433 563 R N -1.295 119.174 120.500 -0.052 0.000 2.073 563 R HA -0.103 5.130 4.340 1.488 0.000 0.229 563 R C 2.125 178.422 176.300 -0.004 0.000 1.120 563 R CA 1.861 57.951 56.100 -0.018 0.000 0.967 563 R CB -0.492 29.809 30.300 0.001 0.000 0.862 563 R HN 0.400 nan 8.270 nan 0.000 0.436 564 T N 1.353 115.910 114.554 0.005 0.000 2.746 564 T HA -0.139 5.104 4.350 1.488 0.000 0.267 564 T C 1.663 176.384 174.700 0.035 0.000 1.039 564 T CA 1.268 63.383 62.100 0.024 0.000 1.142 564 T CB -0.234 68.657 68.868 0.039 0.000 0.866 564 T HN 0.190 nan 8.240 nan 0.000 0.444 565 L N 0.596 121.830 121.223 0.018 0.000 2.042 565 L HA -0.154 5.078 4.340 1.488 0.000 0.210 565 L C 2.276 179.273 176.870 0.213 0.000 1.076 565 L CA 1.496 56.387 54.840 0.086 0.000 0.749 565 L CB -0.446 41.552 42.059 -0.102 0.000 0.893 565 L HN 0.379 nan 8.230 nan 0.000 0.432 566 C N -0.376 119.001 119.300 0.128 0.000 2.449 566 C HA -0.090 5.263 4.460 1.488 0.000 0.283 566 C C 2.757 177.724 174.990 -0.038 0.000 1.453 566 C CA 1.054 60.159 59.018 0.144 0.000 1.779 566 C CB -1.331 26.472 27.740 0.104 0.000 1.779 566 C HN 0.710 nan 8.230 nan 0.000 0.546 567 T N -0.968 113.566 114.554 -0.033 0.000 2.915 567 T HA -0.196 5.047 4.350 1.488 0.000 0.269 567 T C 1.515 176.129 174.700 -0.142 0.000 1.071 567 T CA 1.229 63.289 62.100 -0.066 0.000 1.132 567 T CB -0.364 68.497 68.868 -0.012 0.000 0.878 567 T HN 0.662 nan 8.240 nan 0.000 0.479 568 Q N 0.741 120.413 119.800 -0.213 0.000 2.297 568 Q HA 0.121 5.354 4.340 1.488 0.000 0.204 568 Q C 2.664 178.141 176.000 -0.871 0.000 0.962 568 Q CA 0.985 56.566 55.803 -0.370 0.000 0.879 568 Q CB -0.410 28.197 28.738 -0.217 0.000 0.947 568 Q HN 0.723 nan 8.270 nan 0.000 0.462 569 G N 0.972 108.998 108.800 -1.289 0.000 2.408 569 G HA2 -0.170 4.683 3.960 1.488 0.000 0.217 569 G HA3 -0.170 4.683 3.960 1.488 0.000 0.217 569 G C 1.399 175.992 174.900 -0.511 0.000 1.150 569 G CA 0.291 44.402 45.100 -1.648 0.000 0.776 569 G HN 0.155 nan 8.290 nan 0.000 0.542 570 L N -0.131 120.948 121.223 -0.241 0.000 2.072 570 L HA -0.076 5.157 4.340 1.488 0.000 0.205 570 L C 3.165 180.157 176.870 0.203 0.000 1.079 570 L CA 0.942 55.828 54.840 0.077 0.000 0.752 570 L CB -0.466 41.585 42.059 -0.013 0.000 0.906 570 L HN 0.269 nan 8.230 nan 0.000 0.436 571 Q N -0.255 119.580 119.800 0.059 0.000 2.096 571 Q HA -0.265 4.968 4.340 1.488 0.000 0.204 571 Q C 2.275 178.361 176.000 0.143 0.000 0.982 571 Q CA 1.532 57.431 55.803 0.159 0.000 0.850 571 Q CB -0.235 28.544 28.738 0.068 0.000 0.901 571 Q HN 0.261 nan 8.270 nan 0.000 0.422 572 R N 1.365 121.844 120.500 -0.035 0.000 2.073 572 R HA -0.097 5.136 4.340 1.488 0.000 0.234 572 R C 1.924 178.268 176.300 0.074 0.000 1.134 572 R CA 1.425 57.491 56.100 -0.057 0.000 0.952 572 R CB -0.522 29.656 30.300 -0.204 0.000 0.850 572 R HN 0.264 nan 8.270 nan 0.000 0.433 573 I N -0.196 120.452 120.570 0.130 0.000 2.286 573 I HA -0.242 4.821 4.170 1.488 0.000 0.248 573 I C 2.154 178.294 176.117 0.038 0.000 1.115 573 I CA 1.350 62.753 61.300 0.171 0.000 1.392 573 I CB -0.354 37.775 38.000 0.215 0.000 1.065 573 I HN 0.189 nan 8.210 nan 0.000 0.418 574 F N 0.694 120.561 119.950 -0.138 0.000 2.113 574 F HA -0.338 5.082 4.527 1.488 0.000 0.297 574 F C 2.681 178.443 175.800 -0.064 0.000 1.103 574 F CA 1.338 59.206 58.000 -0.221 0.000 1.248 574 F CB -0.245 38.759 39.000 0.007 0.000 0.999 574 F HN 0.008 nan 8.300 nan 0.000 0.475 575 Y N 1.387 121.605 120.300 -0.137 0.000 2.097 575 Y HA -0.279 5.164 4.550 1.489 0.000 0.282 575 Y C 1.977 177.768 175.900 -0.181 0.000 1.152 575 Y CA 2.048 60.017 58.100 -0.218 0.000 1.136 575 Y CB -0.776 37.615 38.460 -0.114 0.000 0.975 575 Y HN 0.054 nan 8.280 nan 0.000 0.498 576 L N 0.291 121.624 121.223 0.183 0.000 2.191 576 L HA -0.222 5.010 4.340 1.488 0.000 0.212 576 L C 2.561 179.415 176.870 -0.027 0.000 1.103 576 L CA 1.788 56.698 54.840 0.117 0.000 0.769 576 L CB -0.509 41.673 42.059 0.205 0.000 0.908 576 L HN 0.200 nan 8.230 nan 0.000 0.438 577 K N 0.419 120.765 120.400 -0.091 0.000 2.167 577 K HA -0.061 5.152 4.320 1.488 0.000 0.203 577 K C 2.047 178.523 176.600 -0.207 0.000 1.052 577 K CA 0.719 56.930 56.287 -0.127 0.000 0.956 577 K CB 0.141 32.556 32.500 -0.143 0.000 0.735 577 K HN 0.241 nan 8.250 nan 0.000 0.451 578 L N 0.459 121.465 121.223 -0.362 0.000 2.240 578 L HA -0.036 5.197 4.340 1.488 0.000 0.211 578 L C 2.385 179.041 176.870 -0.356 0.000 1.106 578 L CA 0.781 55.377 54.840 -0.405 0.000 0.793 578 L CB -0.190 41.501 42.059 -0.614 0.000 0.927 578 L HN 0.307 nan 8.230 nan 0.000 0.446 579 E N 0.635 120.591 120.200 -0.407 0.000 2.152 579 E HA -0.278 4.965 4.350 1.488 0.000 0.192 579 E C 0.411 176.904 176.600 -0.177 0.000 0.983 579 E CA 0.874 57.067 56.400 -0.345 0.000 0.818 579 E CB 0.206 29.685 29.700 -0.368 0.000 0.758 579 E HN 0.335 nan 8.360 nan 0.000 0.467 580 D N -0.469 119.852 120.400 -0.132 0.000 2.751 580 D HA -0.215 5.318 4.640 1.488 0.000 0.233 580 D C 0.424 176.700 176.300 -0.041 0.000 1.149 580 D CA 0.675 54.632 54.000 -0.073 0.000 0.682 580 D CB -1.220 39.533 40.800 -0.078 0.000 1.068 580 D HN 0.409 nan 8.370 nan 0.000 0.429 581 L N -0.745 120.463 121.223 -0.025 0.000 2.249 581 L HA 0.265 5.498 4.340 1.488 0.000 0.207 581 L C 0.528 177.418 176.870 0.034 0.000 1.090 581 L CA 0.801 55.642 54.840 0.001 0.000 0.802 581 L CB 0.509 42.572 42.059 0.008 0.000 0.947 581 L HN 0.155 nan 8.230 nan 0.000 0.453 582 V N 1.111 121.064 119.914 0.065 0.000 2.707 582 V HA 0.394 5.407 4.120 1.488 0.000 0.271 582 V C -2.624 173.563 176.094 0.155 0.000 1.013 582 V CA -1.426 60.944 62.300 0.116 0.000 0.908 582 V CB 1.260 33.180 31.823 0.161 0.000 1.051 582 V HN 0.009 nan 8.190 nan 0.000 0.476 583 P HA 0.253 nan 4.420 nan 0.000 0.264 583 P C -2.653 174.592 177.300 -0.091 0.000 1.183 583 P CA -0.364 62.736 63.100 -0.000 0.000 0.763 583 P CB 0.017 31.698 31.700 -0.031 0.000 0.807 584 P HA 0.158 nan 4.420 nan 0.000 0.271 584 P C -2.195 174.838 177.300 -0.444 0.000 1.218 584 P CA -1.182 61.542 63.100 -0.627 0.000 0.780 584 P CB -0.557 30.929 31.700 -0.356 0.000 0.901 585 P HA 0.023 nan 4.420 nan 0.000 0.272 585 P C 0.313 177.496 177.300 -0.194 0.000 1.230 585 P CA -0.102 62.831 63.100 -0.278 0.000 0.788 585 P CB 0.725 32.272 31.700 -0.256 0.000 0.949 586 A N 2.479 125.225 122.820 -0.123 0.000 1.948 586 A HA -0.202 5.011 4.320 1.488 0.000 0.220 586 A C 2.203 179.739 177.584 -0.079 0.000 1.177 586 A CA 1.641 53.628 52.037 -0.083 0.000 0.636 586 A CB -1.439 17.526 19.000 -0.059 0.000 0.815 586 A HN 0.585 nan 8.150 nan 0.000 0.449 587 I N -0.610 119.903 120.570 -0.095 0.000 2.208 587 I HA -0.263 4.800 4.170 1.488 0.000 0.245 587 I C 2.219 178.278 176.117 -0.097 0.000 1.097 587 I CA 1.463 62.708 61.300 -0.092 0.000 1.363 587 I CB -0.334 37.606 38.000 -0.100 0.000 1.051 587 I HN 0.304 nan 8.210 nan 0.000 0.413 588 I N 0.055 120.550 120.570 -0.126 0.000 2.584 588 I HA -0.185 4.878 4.170 1.488 0.000 0.255 588 I C 2.054 178.155 176.117 -0.027 0.000 1.145 588 I CA 0.835 62.077 61.300 -0.096 0.000 1.462 588 I CB -0.350 37.544 38.000 -0.176 0.000 1.102 588 I HN 0.174 nan 8.210 nan 0.000 0.433 589 D N 1.465 121.829 120.400 -0.059 0.000 2.144 589 D HA -0.223 5.310 4.640 1.488 0.000 0.199 589 D C 2.121 178.466 176.300 0.075 0.000 0.984 589 D CA 1.250 55.249 54.000 -0.001 0.000 0.834 589 D CB 0.079 40.855 40.800 -0.041 0.000 0.955 589 D HN 0.189 nan 8.370 nan 0.000 0.465 590 K N 0.181 120.593 120.400 0.021 0.000 2.025 590 K HA -0.086 5.127 4.320 1.488 0.000 0.207 590 K C 2.377 178.993 176.600 0.027 0.000 1.049 590 K CA 0.617 56.914 56.287 0.017 0.000 0.933 590 K CB -0.338 32.153 32.500 -0.015 0.000 0.714 590 K HN 0.176 nan 8.250 nan 0.000 0.438 591 L N 0.719 121.955 121.223 0.021 0.000 2.043 591 L HA -0.201 5.032 4.340 1.488 0.000 0.212 591 L C 2.313 179.227 176.870 0.074 0.000 1.075 591 L CA 1.543 56.402 54.840 0.033 0.000 0.752 591 L CB -0.418 41.664 42.059 0.039 0.000 0.891 591 L HN 0.261 nan 8.230 nan 0.000 0.432 592 F N 0.435 120.362 119.950 -0.038 0.000 2.120 592 F HA -0.276 5.144 4.527 1.487 0.000 0.300 592 F C 2.008 177.752 175.800 -0.093 0.000 1.095 592 F CA 1.904 59.874 58.000 -0.050 0.000 1.249 592 F CB -0.217 38.766 39.000 -0.028 0.000 0.995 592 F HN 0.013 nan 8.300 nan 0.000 0.480 593 L N -0.675 120.502 121.223 -0.077 0.000 2.179 593 L HA -0.119 5.114 4.340 1.488 0.000 0.208 593 L C 2.007 178.760 176.870 -0.194 0.000 1.096 593 L CA 0.955 55.677 54.840 -0.196 0.000 0.779 593 L CB -0.759 41.270 42.059 -0.050 0.000 0.922 593 L HN 0.033 nan 8.230 nan 0.000 0.443 594 D N -0.344 119.991 120.400 -0.109 0.000 2.183 594 D HA -0.105 5.428 4.640 1.488 0.000 0.203 594 D C 2.065 178.303 176.300 -0.103 0.000 0.969 594 D CA 1.393 55.347 54.000 -0.077 0.000 0.842 594 D CB 0.084 40.870 40.800 -0.023 0.000 0.957 594 D HN 0.241 nan 8.370 nan 0.000 0.484 595 T N 1.055 115.530 114.554 -0.132 0.000 3.023 595 T HA -0.017 5.226 4.350 1.488 0.000 0.266 595 T C 0.928 175.481 174.700 -0.246 0.000 1.093 595 T CA -0.317 61.702 62.100 -0.135 0.000 1.129 595 T CB 0.033 68.847 68.868 -0.091 0.000 0.899 595 T HN -0.027 nan 8.240 nan 0.000 0.491 596 L N 3.496 124.471 121.223 -0.413 0.000 2.660 596 L HA 0.113 5.346 4.340 1.488 0.000 0.272 596 L C -1.531 175.062 176.870 -0.462 0.000 1.194 596 L CA -1.221 53.245 54.840 -0.623 0.000 0.945 596 L CB 0.675 42.225 42.059 -0.849 0.000 1.212 596 L HN -0.081 nan 8.230 nan 0.000 0.490 597 P HA -0.161 nan 4.420 nan 0.000 0.215 597 P C -0.395 176.871 177.300 -0.056 0.000 1.157 597 P CA 1.415 64.447 63.100 -0.113 0.000 0.874 597 P CB 0.011 31.736 31.700 0.042 0.000 0.790 598 F N 0.000 119.892 119.950 -0.097 0.000 2.286 598 F HA 0.000 5.420 4.527 1.489 0.000 0.279 598 F CA 0.000 57.948 58.000 -0.087 0.000 1.383 598 F CB 0.000 38.946 39.000 -0.090 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574