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 3kmf_1_E DATA FIRST_RESID 401 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 401 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 401 V C 0.000 176.097 176.094 0.005 0.000 1.182 401 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 401 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 402 L N 1.910 123.143 121.223 0.016 0.000 2.315 402 L HA 0.346 4.701 4.340 0.025 0.000 0.283 402 L C 0.289 177.169 176.870 0.016 0.000 1.089 402 L CA -0.608 54.248 54.840 0.027 0.000 0.833 402 L CB -0.207 41.886 42.059 0.057 0.000 1.170 402 L HN -0.407 nan 8.230 nan 0.000 0.442 403 S N 4.101 119.806 115.700 0.010 0.000 2.593 403 S HA 0.321 4.794 4.470 0.004 0.000 0.269 403 S C -1.428 173.174 174.600 0.004 0.000 1.334 403 S CA -1.031 57.171 58.200 0.004 0.000 1.015 403 S CB 0.383 63.583 63.200 -0.000 0.000 0.912 403 S HN 0.030 nan 8.310 nan 0.000 0.541 404 P HA -0.270 4.151 4.420 0.002 0.000 0.216 404 P C 1.248 178.546 177.300 -0.003 0.000 1.157 404 P CA 0.947 64.047 63.100 0.000 0.000 0.880 404 P CB -0.153 31.547 31.700 -0.000 0.000 0.791 405 A N -1.164 121.654 122.820 -0.004 0.000 2.032 405 A HA -0.230 4.087 4.320 -0.006 0.000 0.221 405 A C 1.695 179.274 177.584 -0.008 0.000 1.165 405 A CA 1.390 53.423 52.037 -0.006 0.000 0.645 405 A CB -0.761 18.235 19.000 -0.007 0.000 0.807 405 A HN -0.002 nan 8.150 nan 0.000 0.453 406 D N -1.195 119.202 120.400 -0.005 0.000 2.137 406 D HA 0.034 4.671 4.640 -0.005 0.000 0.202 406 D C 1.516 177.805 176.300 -0.020 0.000 0.970 406 D CA 0.311 54.309 54.000 -0.003 0.000 0.837 406 D CB 0.267 41.075 40.800 0.014 0.000 0.981 406 D HN 0.285 nan 8.370 nan 0.000 0.475 407 K N 0.425 120.814 120.400 -0.019 0.000 2.103 407 K HA 0.037 4.314 4.320 -0.071 0.000 0.204 407 K C 1.702 178.273 176.600 -0.048 0.000 1.052 407 K CA 0.263 56.526 56.287 -0.041 0.000 0.945 407 K CB 0.142 32.631 32.500 -0.018 0.000 0.722 407 K HN 0.004 nan 8.250 nan 0.000 0.443 408 T N 1.694 116.232 114.554 -0.026 0.000 2.746 408 T HA -0.118 4.222 4.350 -0.017 0.000 0.267 408 T C 1.474 176.164 174.700 -0.016 0.000 1.039 408 T CA 1.308 63.398 62.100 -0.017 0.000 1.142 408 T CB -0.123 68.740 68.868 -0.008 0.000 0.866 408 T HN 0.034 nan 8.240 nan 0.000 0.444 409 N N 2.066 120.755 118.700 -0.018 0.000 2.051 409 N HA -0.044 4.698 4.740 0.003 0.000 0.192 409 N C 1.985 177.485 175.510 -0.016 0.000 1.049 409 N CA 0.622 53.667 53.050 -0.009 0.000 0.845 409 N CB -0.444 38.039 38.487 -0.007 0.000 1.031 409 N HN 0.058 nan 8.380 nan 0.000 0.425 410 V N 2.890 122.761 119.914 -0.072 0.000 2.250 410 V HA -0.412 3.643 4.120 -0.109 0.000 0.250 410 V C 1.742 177.769 176.094 -0.111 0.000 1.060 410 V CA 1.537 63.733 62.300 -0.173 0.000 1.030 410 V CB -0.245 31.304 31.823 -0.456 0.000 0.643 410 V HN 0.128 nan 8.190 nan 0.000 0.445 411 K N 0.345 120.687 120.400 -0.098 0.000 2.057 411 K HA -0.149 4.157 4.320 -0.023 0.000 0.207 411 K C 2.035 178.661 176.600 0.045 0.000 1.049 411 K CA 0.341 56.613 56.287 -0.026 0.000 0.931 411 K CB 0.143 32.622 32.500 -0.035 0.000 0.714 411 K HN 0.151 nan 8.250 nan 0.000 0.440 412 A N 0.724 123.561 122.820 0.029 0.000 1.865 412 A HA -0.149 4.191 4.320 0.033 0.000 0.217 412 A C 2.294 179.919 177.584 0.068 0.000 1.191 412 A CA 1.088 53.149 52.037 0.040 0.000 0.623 412 A CB -0.367 18.649 19.000 0.028 0.000 0.826 412 A HN 0.167 nan 8.150 nan 0.000 0.444 413 A N -1.990 120.888 122.820 0.096 0.000 1.968 413 A HA -0.083 4.296 4.320 0.099 0.000 0.217 413 A C 1.834 179.510 177.584 0.153 0.000 1.169 413 A CA -0.159 51.956 52.037 0.129 0.000 0.638 413 A CB -0.343 18.760 19.000 0.171 0.000 0.812 413 A HN 0.364 nan 8.150 nan 0.000 0.446 414 W N 0.919 122.208 121.300 -0.018 0.000 2.678 414 W HA -0.038 4.636 4.660 0.023 0.000 0.256 414 W C 1.179 177.689 176.519 -0.016 0.000 1.280 414 W CA -0.095 57.238 57.345 -0.019 0.000 1.345 414 W CB 0.375 29.786 29.460 -0.081 0.000 1.118 414 W HN 0.058 nan 8.180 nan 0.000 0.629 415 G N 0.228 109.074 108.800 0.077 0.000 2.430 415 G HA2 -0.105 3.858 3.960 0.005 0.000 0.216 415 G HA3 -0.105 3.871 3.960 0.027 0.000 0.216 415 G C 1.234 176.105 174.900 -0.047 0.000 1.146 415 G CA -0.205 44.901 45.100 0.009 0.000 0.793 415 G HN -0.093 nan 8.290 nan 0.000 0.537 416 K N 0.558 120.942 120.400 -0.026 0.000 2.097 416 K HA 0.003 4.317 4.320 -0.010 0.000 0.205 416 K C 2.822 179.392 176.600 -0.049 0.000 1.050 416 K CA -0.084 56.194 56.287 -0.015 0.000 0.938 416 K CB 0.002 32.519 32.500 0.029 0.000 0.718 416 K HN 0.187 nan 8.250 nan 0.000 0.442 417 V N 0.736 120.564 119.914 -0.144 0.000 2.214 417 V HA -0.447 3.646 4.120 -0.046 0.000 0.247 417 V C 1.760 177.667 176.094 -0.311 0.000 1.051 417 V CA 1.247 63.401 62.300 -0.243 0.000 1.003 417 V CB -0.179 31.268 31.823 -0.627 0.000 0.635 417 V HN 0.087 nan 8.190 nan 0.000 0.447 418 G N -0.373 108.203 108.800 -0.373 0.000 2.561 418 G HA2 -0.405 3.407 3.960 -0.247 0.000 0.289 418 G HA3 -0.405 3.374 3.960 -0.301 0.000 0.289 418 G C 0.944 175.597 174.900 -0.412 0.000 1.169 418 G CA 0.940 45.842 45.100 -0.331 0.000 0.980 418 G HN 0.640 nan 8.290 nan 0.000 0.550 419 A N 1.525 124.039 122.820 -0.510 0.000 1.940 419 A HA -0.205 3.930 4.320 -0.307 0.000 0.219 419 A C 1.093 178.366 177.584 -0.517 0.000 1.176 419 A CA 0.315 52.062 52.037 -0.483 0.000 0.631 419 A CB -0.386 18.325 19.000 -0.482 0.000 0.814 419 A HN 0.259 nan 8.150 nan 0.000 0.446 420 H N -0.947 117.871 119.070 -0.420 0.000 2.543 420 H HA -0.201 4.072 4.556 -0.472 0.000 0.286 420 H C 2.710 177.600 175.328 -0.730 0.000 1.037 420 H CA -1.052 54.597 56.048 -0.664 0.000 1.250 420 H CB -0.311 28.799 29.762 -1.085 0.000 1.373 420 H HN 0.192 nan 8.280 nan 0.000 0.580 421 A N 1.497 124.041 122.820 -0.460 0.000 1.896 421 A HA -0.257 3.861 4.320 -0.336 0.000 0.220 421 A C 2.315 179.830 177.584 -0.115 0.000 1.206 421 A CA 0.937 52.804 52.037 -0.284 0.000 0.647 421 A CB -0.432 18.468 19.000 -0.167 0.000 0.828 421 A HN 0.168 nan 8.150 nan 0.000 0.455 422 G N -1.151 107.592 108.800 -0.095 0.000 2.476 422 G HA2 -0.211 3.755 3.960 0.009 0.000 0.218 422 G HA3 -0.211 3.731 3.960 -0.030 0.000 0.218 422 G C 2.030 176.923 174.900 -0.011 0.000 1.164 422 G CA -0.162 44.922 45.100 -0.028 0.000 0.768 422 G HN 0.168 nan 8.290 nan 0.000 0.560 423 E N -0.701 119.471 120.200 -0.047 0.000 2.058 423 E HA -0.110 4.258 4.350 0.030 0.000 0.194 423 E C 1.878 178.543 176.600 0.108 0.000 0.997 423 E CA 0.537 56.946 56.400 0.015 0.000 0.801 423 E CB -0.103 29.597 29.700 -0.000 0.000 0.746 423 E HN 0.401 nan 8.360 nan 0.000 0.450 424 Y N -0.536 119.678 120.300 -0.143 0.000 2.145 424 Y HA -0.167 4.199 4.550 -0.307 0.000 0.286 424 Y C 2.308 178.151 175.900 -0.095 0.000 1.145 424 Y CA -0.848 57.127 58.100 -0.208 0.000 1.148 424 Y CB -0.009 38.291 38.460 -0.266 0.000 0.981 424 Y HN -0.231 nan 8.280 nan 0.000 0.507 425 G N 0.299 109.179 108.800 0.133 0.000 2.446 425 G HA2 -0.198 3.823 3.960 0.103 0.000 0.217 425 G HA3 -0.198 3.813 3.960 0.085 0.000 0.217 425 G C 1.563 176.497 174.900 0.056 0.000 1.168 425 G CA -0.174 44.980 45.100 0.091 0.000 0.771 425 G HN 0.152 nan 8.290 nan 0.000 0.551 426 A N 1.766 124.624 122.820 0.063 0.000 1.948 426 A HA -0.218 4.150 4.320 0.080 0.000 0.220 426 A C 2.069 179.696 177.584 0.072 0.000 1.177 426 A CA 0.267 52.346 52.037 0.070 0.000 0.636 426 A CB -0.437 18.601 19.000 0.062 0.000 0.815 426 A HN 0.312 nan 8.150 nan 0.000 0.449 427 E N -0.285 119.952 120.200 0.063 0.000 2.208 427 E HA -0.218 4.184 4.350 0.087 0.000 0.193 427 E C 1.881 178.494 176.600 0.021 0.000 0.988 427 E CA -0.203 56.231 56.400 0.058 0.000 0.828 427 E CB -0.046 29.687 29.700 0.056 0.000 0.763 427 E HN 0.468 nan 8.360 nan 0.000 0.478 428 A N 1.267 124.085 122.820 -0.002 0.000 2.019 428 A HA -0.130 4.168 4.320 -0.038 0.000 0.219 428 A C 1.729 179.263 177.584 -0.083 0.000 1.164 428 A CA 0.523 52.541 52.037 -0.032 0.000 0.644 428 A CB -0.195 18.796 19.000 -0.015 0.000 0.805 428 A HN -0.001 nan 8.150 nan 0.000 0.449 429 L N -0.715 120.448 121.223 -0.099 0.000 2.068 429 L HA -0.095 3.956 4.340 -0.481 0.000 0.204 429 L C 2.279 178.980 176.870 -0.282 0.000 1.076 429 L CA -0.000 54.654 54.840 -0.310 0.000 0.753 429 L CB -0.532 41.455 42.059 -0.120 0.000 0.910 429 L HN 0.086 nan 8.230 nan 0.000 0.439 430 E N 0.655 120.885 120.200 0.049 0.000 2.160 430 E HA -0.274 4.304 4.350 0.380 0.000 0.195 430 E C 2.260 178.916 176.600 0.094 0.000 0.991 430 E CA 0.838 57.348 56.400 0.183 0.000 0.810 430 E CB 0.169 29.983 29.700 0.189 0.000 0.742 430 E HN 0.488 nan 8.360 nan 0.000 0.466 431 R N -0.809 119.703 120.500 0.021 0.000 2.153 431 R HA -0.034 4.321 4.340 0.025 0.000 0.218 431 R C 2.116 178.435 176.300 0.032 0.000 1.072 431 R CA 0.405 56.517 56.100 0.019 0.000 0.990 431 R CB -0.138 30.166 30.300 0.007 0.000 0.889 431 R HN 0.256 nan 8.270 nan 0.000 0.452 432 M N -0.041 119.527 119.600 -0.054 0.000 2.193 432 M HA -0.055 4.597 4.480 0.287 0.000 0.265 432 M C 1.526 177.826 176.300 0.001 0.000 1.071 432 M CA 1.506 56.793 55.300 -0.022 0.000 1.140 432 M CB 0.173 32.608 32.600 -0.276 0.000 1.369 432 M HN 0.203 nan 8.290 nan 0.000 0.423 433 F N 1.270 121.284 119.950 0.106 0.000 2.234 433 F HA -0.066 4.526 4.527 0.108 0.000 0.299 433 F C 2.852 178.687 175.800 0.058 0.000 1.087 433 F CA 0.238 58.285 58.000 0.078 0.000 1.340 433 F CB -1.409 37.608 39.000 0.028 0.000 1.031 433 F HN -0.004 nan 8.300 nan 0.000 0.500 434 L N -1.372 119.959 121.223 0.180 0.000 2.249 434 L HA -0.040 4.353 4.340 0.088 0.000 0.207 434 L C 2.202 179.052 176.870 -0.035 0.000 1.090 434 L CA 0.604 55.489 54.840 0.074 0.000 0.802 434 L CB -0.270 41.819 42.059 0.049 0.000 0.947 434 L HN -0.143 nan 8.230 nan 0.000 0.453 435 S N -0.992 114.640 115.700 -0.114 0.000 2.486 435 S HA 0.167 4.423 4.470 -0.358 0.000 0.220 435 S C 0.178 174.281 174.600 -0.827 0.000 1.011 435 S CA 0.284 58.210 58.200 -0.457 0.000 0.921 435 S CB 0.220 63.104 63.200 -0.526 0.000 0.785 435 S HN 0.186 nan 8.310 nan 0.000 0.517 436 F N 0.811 120.799 119.950 0.064 0.000 2.710 436 F HA 0.275 4.840 4.527 0.064 0.000 0.345 436 F C -2.227 173.642 175.800 0.114 0.000 1.362 436 F CA -2.608 55.434 58.000 0.072 0.000 1.175 436 F CB 0.208 39.241 39.000 0.055 0.000 1.561 436 F HN -0.540 nan 8.300 nan 0.000 0.593 437 P HA -0.153 4.526 4.420 0.214 -0.131 0.218 437 P C 1.391 178.819 177.300 0.213 0.000 1.146 437 P CA 1.197 64.413 63.100 0.192 0.000 0.820 437 P CB 0.111 31.880 31.700 0.114 0.000 0.778 438 T N -3.201 111.483 114.554 0.218 0.000 3.163 438 T HA -0.085 4.348 4.350 0.138 0.000 0.260 438 T C 1.086 175.937 174.700 0.252 0.000 1.156 438 T CA 0.861 63.074 62.100 0.188 0.000 1.072 438 T CB -0.352 68.614 68.868 0.164 0.000 0.937 438 T HN 0.197 nan 8.240 nan 0.000 0.528 439 T N -1.298 113.463 114.554 0.346 0.000 3.086 439 T HA 0.190 4.872 4.350 0.553 0.000 0.250 439 T C 1.329 176.417 174.700 0.646 0.000 1.074 439 T CA -0.749 61.638 62.100 0.477 0.000 0.988 439 T CB 0.439 69.505 68.868 0.331 0.000 0.988 439 T HN -0.166 nan 8.240 nan 0.000 0.530 440 K N 1.635 122.318 120.400 0.472 0.000 2.296 440 K HA 0.029 4.547 4.320 0.329 0.000 0.200 440 K C 1.665 178.412 176.600 0.245 0.000 1.048 440 K CA 0.509 56.991 56.287 0.325 0.000 0.966 440 K CB 0.175 32.764 32.500 0.149 0.000 0.754 440 K HN 0.269 nan 8.250 nan 0.000 0.466 441 T N -0.869 113.773 114.554 0.146 0.000 2.720 441 T HA -0.151 4.183 4.350 -0.026 0.000 0.268 441 T C 1.487 176.118 174.700 -0.115 0.000 1.037 441 T CA 1.156 63.220 62.100 -0.060 0.000 1.144 441 T CB 0.080 68.806 68.868 -0.238 0.000 0.864 441 T HN -0.169 nan 8.240 nan 0.000 0.444 442 Y N 0.065 120.444 120.300 0.132 0.000 2.639 442 Y HA -0.124 4.329 4.550 -0.161 0.000 0.297 442 Y C 0.585 176.207 175.900 -0.462 0.000 1.151 442 Y CA 0.206 58.220 58.100 -0.144 0.000 1.335 442 Y CB -0.139 38.205 38.460 -0.193 0.000 0.994 442 Y HN -0.123 nan 8.280 nan 0.000 0.548 443 F N -0.122 119.844 119.950 0.027 0.000 2.564 443 F HA 0.358 4.817 4.527 -0.113 0.000 0.329 443 F C -2.110 173.629 175.800 -0.102 0.000 1.458 443 F CA -2.812 55.084 58.000 -0.174 0.000 1.117 443 F CB 0.728 39.463 39.000 -0.442 0.000 1.383 443 F HN -0.159 nan 8.300 nan 0.000 0.571 444 P HA -0.012 4.455 4.420 0.078 0.000 0.245 444 P C 0.809 178.212 177.300 0.173 0.000 1.206 444 P CA 0.895 64.069 63.100 0.124 0.000 0.781 444 P CB 0.128 31.871 31.700 0.073 0.000 0.994 445 H N -2.697 116.409 119.070 0.058 0.000 2.520 445 H HA 0.320 4.936 4.556 0.100 0.000 0.284 445 H C -0.082 175.465 175.328 0.365 0.000 1.037 445 H CA -0.788 55.343 56.048 0.138 0.000 1.168 445 H CB -0.921 28.896 29.762 0.091 0.000 1.497 445 H HN 0.098 nan 8.280 nan 0.000 0.547 446 F N 0.989 120.754 119.950 -0.310 0.000 2.557 446 F HA 0.027 4.410 4.527 -0.240 0.000 0.336 446 F C -0.365 175.344 175.800 -0.151 0.000 1.058 446 F CA -1.399 56.444 58.000 -0.262 0.000 0.988 446 F CB 1.619 40.452 39.000 -0.278 0.000 1.275 446 F HN -0.758 nan 8.300 nan 0.000 0.488 447 D N 2.299 122.684 120.400 -0.025 0.000 2.454 447 D HA 0.180 4.805 4.640 -0.025 0.000 0.225 447 D C 0.107 176.362 176.300 -0.076 0.000 1.081 447 D CA -0.165 53.803 54.000 -0.053 0.000 0.864 447 D CB 0.581 41.334 40.800 -0.079 0.000 1.040 447 D HN -0.122 nan 8.370 nan 0.000 0.517 448 L N 2.720 123.893 121.223 -0.084 0.000 2.737 448 L HA 0.152 4.397 4.340 -0.159 0.000 0.236 448 L C 0.249 177.089 176.870 -0.049 0.000 1.219 448 L CA -0.244 54.511 54.840 -0.142 0.000 1.021 448 L CB -0.469 41.411 42.059 -0.300 0.000 1.291 448 L HN -0.073 nan 8.230 nan 0.000 0.470 449 S N -1.479 114.209 115.700 -0.021 0.000 2.610 449 S HA 0.161 4.660 4.470 0.048 0.000 0.273 449 S C 0.416 175.051 174.600 0.057 0.000 1.274 449 S CA -0.988 57.229 58.200 0.028 0.000 1.023 449 S CB 0.607 63.819 63.200 0.019 0.000 0.962 449 S HN -0.183 nan 8.310 nan 0.000 0.523 450 H N 1.831 120.906 119.070 0.009 0.000 3.140 450 H HA -0.029 4.545 4.556 0.030 0.000 0.316 450 H C 1.668 177.000 175.328 0.007 0.000 0.986 450 H CA 0.683 56.741 56.048 0.017 0.000 1.397 450 H CB 0.096 29.868 29.762 0.016 0.000 1.377 450 H HN 0.722 nan 8.280 nan 0.000 0.585 451 G N 2.665 111.153 108.800 -0.520 0.000 2.176 451 G HA2 -0.267 3.442 3.960 -0.420 0.000 0.253 451 G HA3 -0.267 3.502 3.960 -0.319 0.000 0.253 451 G C -0.150 174.647 174.900 -0.172 0.000 0.979 451 G CA -0.273 44.606 45.100 -0.369 0.000 0.641 451 G HN 0.367 nan 8.290 nan 0.000 0.530 452 S N 1.424 117.051 115.700 -0.122 0.000 2.555 452 S HA 0.006 4.413 4.470 -0.105 0.000 0.293 452 S C 1.997 176.531 174.600 -0.110 0.000 1.248 452 S CA -0.360 57.776 58.200 -0.106 0.000 1.096 452 S CB 0.654 63.794 63.200 -0.101 0.000 0.881 452 S HN -0.167 nan 8.310 nan 0.000 0.498 453 A N 7.123 129.874 122.820 -0.115 0.000 1.902 453 A HA -0.110 4.165 4.320 -0.075 0.000 0.217 453 A C 1.061 178.566 177.584 -0.131 0.000 1.181 453 A CA 1.193 53.170 52.037 -0.101 0.000 0.623 453 A CB -0.260 18.687 19.000 -0.089 0.000 0.818 453 A HN 0.460 nan 8.150 nan 0.000 0.443 454 Q N -0.944 118.706 119.800 -0.249 0.000 2.112 454 Q HA -0.163 3.964 4.340 -0.355 0.000 0.206 454 Q C 2.050 177.902 176.000 -0.246 0.000 0.987 454 Q CA 0.354 55.884 55.803 -0.454 0.000 0.858 454 Q CB -0.017 28.098 28.738 -1.039 0.000 0.905 454 Q HN 0.307 nan 8.270 nan 0.000 0.420 455 V N 1.749 121.595 119.914 -0.112 0.000 2.427 455 V HA -0.243 4.054 4.120 0.295 0.000 0.248 455 V C 2.042 178.217 176.094 0.135 0.000 1.051 455 V CA 1.320 63.694 62.300 0.124 0.000 1.048 455 V CB 0.019 31.919 31.823 0.129 0.000 0.666 455 V HN 0.094 nan 8.190 nan 0.000 0.456 456 K N 0.701 121.130 120.400 0.048 0.000 2.155 456 K HA -0.056 4.301 4.320 0.061 0.000 0.203 456 K C 1.879 178.519 176.600 0.067 0.000 1.052 456 K CA 0.179 56.494 56.287 0.046 0.000 0.948 456 K CB -0.600 31.902 32.500 0.004 0.000 0.728 456 K HN 0.200 nan 8.250 nan 0.000 0.448 457 G N -0.705 108.135 108.800 0.067 0.000 2.421 457 G HA2 -0.137 3.866 3.960 0.071 0.000 0.217 457 G HA3 -0.137 3.864 3.960 0.068 0.000 0.217 457 G C 1.193 176.212 174.900 0.198 0.000 1.143 457 G CA 0.052 45.208 45.100 0.095 0.000 0.784 457 G HN 0.168 nan 8.290 nan 0.000 0.541 458 H N 0.850 120.013 119.070 0.156 0.000 2.372 458 H HA 0.068 4.772 4.556 0.248 0.000 0.301 458 H C 2.683 178.125 175.328 0.191 0.000 1.065 458 H CA 1.607 57.802 56.048 0.245 0.000 1.364 458 H CB -0.655 29.353 29.762 0.409 0.000 1.406 458 H HN 0.173 nan 8.280 nan 0.000 0.521 459 G N 0.262 109.102 108.800 0.067 0.000 2.469 459 G HA2 -0.285 3.618 3.960 -0.094 0.000 0.220 459 G HA3 -0.285 3.699 3.960 0.040 0.000 0.220 459 G C 2.387 177.292 174.900 0.008 0.000 1.136 459 G CA 0.096 45.188 45.100 -0.012 0.000 0.759 459 G HN 0.237 nan 8.290 nan 0.000 0.562 460 K N 1.359 121.787 120.400 0.047 0.000 2.009 460 K HA -0.198 4.148 4.320 0.044 0.000 0.210 460 K C 1.924 178.562 176.600 0.063 0.000 1.049 460 K CA 0.991 57.309 56.287 0.053 0.000 0.929 460 K CB -0.232 32.301 32.500 0.056 0.000 0.714 460 K HN 0.327 nan 8.250 nan 0.000 0.440 461 K N 0.220 120.666 120.400 0.077 0.000 2.009 461 K HA -0.124 4.258 4.320 0.104 0.000 0.210 461 K C 1.886 178.526 176.600 0.067 0.000 1.049 461 K CA 1.493 57.838 56.287 0.097 0.000 0.929 461 K CB -0.316 32.287 32.500 0.172 0.000 0.714 461 K HN 0.070 nan 8.250 nan 0.000 0.440 462 V N 1.822 121.723 119.914 -0.021 0.000 2.324 462 V HA -0.302 3.834 4.120 0.027 0.000 0.250 462 V C 2.249 178.388 176.094 0.075 0.000 1.060 462 V CA 2.211 64.503 62.300 -0.013 0.000 1.042 462 V CB -1.034 30.713 31.823 -0.126 0.000 0.650 462 V HN 0.147 nan 8.190 nan 0.000 0.450 463 A N 0.176 123.062 122.820 0.109 0.000 1.969 463 A HA -0.183 4.324 4.320 0.312 0.000 0.218 463 A C 1.889 179.620 177.584 0.245 0.000 1.169 463 A CA 1.849 54.023 52.037 0.228 0.000 0.635 463 A CB -0.594 18.523 19.000 0.194 0.000 0.810 463 A HN 0.377 nan 8.150 nan 0.000 0.445 464 D N -0.317 120.177 120.400 0.156 0.000 2.183 464 D HA -0.180 4.560 4.640 0.167 0.000 0.203 464 D C 1.960 178.338 176.300 0.130 0.000 0.969 464 D CA 0.398 54.484 54.000 0.142 0.000 0.842 464 D CB -0.034 40.828 40.800 0.102 0.000 0.957 464 D HN 0.377 nan 8.370 nan 0.000 0.484 465 A N -0.965 121.922 122.820 0.112 0.000 2.015 465 A HA -0.215 4.159 4.320 0.090 0.000 0.219 465 A C 1.428 179.045 177.584 0.055 0.000 1.163 465 A CA 0.926 53.015 52.037 0.087 0.000 0.646 465 A CB -0.194 18.857 19.000 0.085 0.000 0.806 465 A HN 0.236 nan 8.150 nan 0.000 0.448 466 L N -0.388 120.869 121.223 0.057 0.000 2.162 466 L HA -0.153 4.146 4.340 -0.067 0.000 0.205 466 L C 1.623 178.412 176.870 -0.135 0.000 1.086 466 L CA 0.187 54.988 54.840 -0.064 0.000 0.778 466 L CB -0.440 41.526 42.059 -0.155 0.000 0.928 466 L HN 0.146 nan 8.230 nan 0.000 0.446 467 T N -0.077 114.532 114.554 0.092 0.000 2.788 467 T HA -0.193 4.241 4.350 0.140 0.000 0.268 467 T C 1.592 176.317 174.700 0.041 0.000 1.044 467 T CA 1.520 63.734 62.100 0.191 0.000 1.139 467 T CB -0.143 68.940 68.868 0.358 0.000 0.867 467 T HN 0.008 nan 8.240 nan 0.000 0.454 468 N N 1.617 120.347 118.700 0.051 0.000 2.188 468 N HA -0.135 4.604 4.740 -0.002 0.000 0.184 468 N C 1.598 177.122 175.510 0.023 0.000 1.018 468 N CA 0.646 53.720 53.050 0.040 0.000 0.858 468 N CB 0.080 38.627 38.487 0.101 0.000 0.989 468 N HN -0.036 nan 8.380 nan 0.000 0.426 469 A N 0.274 123.117 122.820 0.039 0.000 1.929 469 A HA -0.054 4.328 4.320 0.103 0.000 0.216 469 A C 1.284 178.936 177.584 0.114 0.000 1.176 469 A CA 0.502 52.588 52.037 0.082 0.000 0.628 469 A CB -0.404 18.620 19.000 0.041 0.000 0.816 469 A HN 0.022 nan 8.150 nan 0.000 0.444 470 V N 0.597 120.516 119.914 0.008 0.000 2.490 470 V HA -0.377 3.639 4.120 -0.174 0.000 0.250 470 V C 2.473 178.495 176.094 -0.120 0.000 1.061 470 V CA 0.777 62.984 62.300 -0.155 0.000 1.064 470 V CB -0.930 30.667 31.823 -0.377 0.000 0.670 470 V HN 0.229 nan 8.190 nan 0.000 0.461 471 A N 0.272 122.993 122.820 -0.164 0.000 1.872 471 A HA -0.126 4.088 4.320 -0.177 0.000 0.214 471 A C 1.311 178.705 177.584 -0.316 0.000 1.187 471 A CA 1.064 52.928 52.037 -0.288 0.000 0.614 471 A CB -0.464 18.257 19.000 -0.466 0.000 0.826 471 A HN 0.440 nan 8.150 nan 0.000 0.442 472 H N 0.346 119.435 119.070 0.030 0.000 2.579 472 H HA 0.202 4.771 4.556 0.023 0.000 0.289 472 H C 1.127 176.478 175.328 0.039 0.000 1.270 472 H CA -1.192 54.872 56.048 0.028 0.000 1.060 472 H CB -0.028 29.748 29.762 0.023 0.000 1.554 472 H HN -0.006 nan 8.280 nan 0.000 0.515 473 V N 1.997 121.971 119.914 0.099 0.000 2.759 473 V HA -0.184 4.037 4.120 0.169 0.000 0.256 473 V C 0.946 177.097 176.094 0.095 0.000 1.080 473 V CA 1.369 63.742 62.300 0.123 0.000 1.101 473 V CB 0.260 32.143 31.823 0.100 0.000 0.698 473 V HN 0.053 nan 8.190 nan 0.000 0.477 474 D N 0.399 120.848 120.400 0.082 0.000 2.162 474 D HA -0.091 4.577 4.640 0.047 0.000 0.203 474 D C 0.347 176.676 176.300 0.049 0.000 0.967 474 D CA 0.953 54.988 54.000 0.058 0.000 0.840 474 D CB 0.388 41.219 40.800 0.051 0.000 0.972 474 D HN 0.381 nan 8.370 nan 0.000 0.482 475 D N 0.149 120.589 120.400 0.066 0.000 2.441 475 D HA 0.110 4.760 4.640 0.017 0.000 0.287 475 D C 0.714 177.038 176.300 0.039 0.000 1.198 475 D CA -0.130 53.889 54.000 0.033 0.000 0.894 475 D CB 0.308 41.112 40.800 0.008 0.000 1.070 475 D HN -0.514 nan 8.370 nan 0.000 0.499 476 M N 3.051 122.669 119.600 0.029 0.000 2.160 476 M HA 0.264 4.777 4.480 0.054 0.000 0.264 476 M C -0.763 175.530 176.300 -0.013 0.000 1.073 476 M CA 0.628 55.938 55.300 0.016 0.000 1.142 476 M CB -1.326 31.262 32.600 -0.021 0.000 1.358 476 M HN 0.125 nan 8.290 nan 0.000 0.422 477 P HA -0.337 4.056 4.420 -0.045 0.000 0.218 477 P C 1.159 178.447 177.300 -0.021 0.000 1.150 477 P CA 2.072 65.153 63.100 -0.032 0.000 0.841 477 P CB 0.223 31.905 31.700 -0.030 0.000 0.784 478 N N -1.289 117.398 118.700 -0.022 0.000 2.336 478 N HA -0.041 4.689 4.740 -0.017 0.000 0.177 478 N C 1.873 177.366 175.510 -0.028 0.000 1.018 478 N CA 0.220 53.255 53.050 -0.026 0.000 0.878 478 N CB -0.468 37.994 38.487 -0.041 0.000 0.997 478 N HN -0.138 nan 8.380 nan 0.000 0.433 479 A N 0.144 122.947 122.820 -0.029 0.000 1.972 479 A HA -0.089 4.202 4.320 -0.047 0.000 0.219 479 A C 0.988 178.591 177.584 0.031 0.000 1.169 479 A CA 1.050 53.084 52.037 -0.006 0.000 0.635 479 A CB 0.064 19.108 19.000 0.074 0.000 0.810 479 A HN -0.254 nan 8.150 nan 0.000 0.446 480 L N 0.511 121.745 121.223 0.019 0.000 2.818 480 L HA 0.255 4.619 4.340 0.039 0.000 0.243 480 L C 1.446 178.328 176.870 0.021 0.000 1.185 480 L CA -0.614 54.238 54.840 0.019 0.000 0.988 480 L CB -0.096 41.956 42.059 -0.012 0.000 1.292 480 L HN -0.233 nan 8.230 nan 0.000 0.519 481 S N 1.777 117.488 115.700 0.018 0.000 2.359 481 S HA -0.146 4.336 4.470 0.019 0.000 0.224 481 S C 2.231 176.861 174.600 0.050 0.000 1.035 481 S CA 0.840 59.056 58.200 0.026 0.000 1.018 481 S CB 0.112 63.323 63.200 0.018 0.000 0.876 481 S HN 0.192 nan 8.310 nan 0.000 0.448 482 A N 0.788 123.640 122.820 0.055 0.000 1.972 482 A HA -0.073 4.288 4.320 0.069 0.000 0.219 482 A C 2.115 179.760 177.584 0.101 0.000 1.169 482 A CA 0.552 52.631 52.037 0.071 0.000 0.635 482 A CB -0.541 18.497 19.000 0.063 0.000 0.810 482 A HN 0.541 nan 8.150 nan 0.000 0.446 483 L N -0.827 120.466 121.223 0.117 0.000 2.072 483 L HA -0.113 4.362 4.340 0.225 0.000 0.205 483 L C 2.838 179.856 176.870 0.245 0.000 1.079 483 L CA 1.270 56.230 54.840 0.199 0.000 0.752 483 L CB -0.394 41.768 42.059 0.172 0.000 0.906 483 L HN 0.341 nan 8.230 nan 0.000 0.436 484 S N 0.241 116.015 115.700 0.124 0.000 2.374 484 S HA -0.190 4.334 4.470 0.090 0.000 0.227 484 S C 1.445 176.109 174.600 0.106 0.000 1.037 484 S CA 0.952 59.208 58.200 0.094 0.000 1.024 484 S CB -0.234 62.983 63.200 0.028 0.000 0.861 484 S HN 0.129 nan 8.310 nan 0.000 0.456 485 D N 0.277 120.735 120.400 0.097 0.000 2.117 485 D HA -0.110 4.556 4.640 0.044 0.000 0.198 485 D C 2.165 178.503 176.300 0.063 0.000 0.982 485 D CA 0.352 54.411 54.000 0.099 0.000 0.828 485 D CB -0.079 40.818 40.800 0.161 0.000 0.967 485 D HN 0.377 nan 8.370 nan 0.000 0.464 486 L N 0.618 121.895 121.223 0.090 0.000 2.083 486 L HA -0.165 4.182 4.340 0.011 0.000 0.209 486 L C 1.861 178.690 176.870 -0.069 0.000 1.083 486 L CA 1.918 56.769 54.840 0.018 0.000 0.752 486 L CB -0.446 41.622 42.059 0.014 0.000 0.899 486 L HN -0.000 nan 8.230 nan 0.000 0.433 487 H N -0.291 118.796 119.070 0.028 0.000 2.482 487 H HA -0.056 4.521 4.556 0.034 0.000 0.286 487 H C 1.772 177.022 175.328 -0.129 0.000 1.017 487 H CA 0.006 56.096 56.048 0.069 0.000 1.322 487 H CB 0.198 30.129 29.762 0.283 0.000 1.426 487 H HN 0.009 nan 8.280 nan 0.000 0.546 488 A N -0.160 122.567 122.820 -0.156 0.000 1.935 488 A HA -0.063 3.530 4.320 -1.211 0.000 0.214 488 A C 1.404 178.560 177.584 -0.712 0.000 1.178 488 A CA 1.224 52.861 52.037 -0.668 0.000 0.640 488 A CB -0.073 18.548 19.000 -0.631 0.000 0.825 488 A HN 0.087 nan 8.150 nan 0.000 0.447 489 H N -2.519 116.481 119.070 -0.118 0.000 2.986 489 H HA 0.203 4.687 4.556 -0.120 0.000 0.267 489 H C 1.166 176.438 175.328 -0.093 0.000 1.072 489 H CA -0.558 55.430 56.048 -0.099 0.000 1.202 489 H CB 0.504 30.234 29.762 -0.054 0.000 1.535 489 H HN 0.164 nan 8.280 nan 0.000 0.522 490 K N 0.750 121.128 120.400 -0.037 0.000 2.418 490 K HA 0.254 4.551 4.320 -0.037 0.000 0.208 490 K C 1.839 178.374 176.600 -0.107 0.000 1.261 490 K CA 0.236 56.487 56.287 -0.060 0.000 0.874 490 K CB 0.130 32.594 32.500 -0.060 0.000 1.451 490 K HN -0.002 nan 8.250 nan 0.000 0.466 491 L N 0.064 121.195 121.223 -0.153 0.000 2.068 491 L HA 0.133 4.381 4.340 -0.153 0.000 0.204 491 L C 0.301 177.118 176.870 -0.089 0.000 1.076 491 L CA 0.200 54.942 54.840 -0.162 0.000 0.753 491 L CB 0.173 42.063 42.059 -0.282 0.000 0.910 491 L HN -0.393 nan 8.230 nan 0.000 0.439 492 R N -0.446 119.977 120.500 -0.128 0.000 3.422 492 R HA -0.238 3.851 4.340 -0.419 0.000 0.267 492 R C -0.449 175.870 176.300 0.032 0.000 1.074 492 R CA -0.134 55.869 56.100 -0.161 0.000 0.718 492 R CB -2.350 27.879 30.300 -0.119 0.000 1.157 492 R HN 0.089 nan 8.270 nan 0.000 0.440 493 V N 1.682 121.635 119.914 0.065 0.000 2.529 493 V HA -0.104 3.806 4.120 -0.350 0.000 0.292 493 V C 0.273 176.529 176.094 0.270 0.000 1.028 493 V CA -0.326 61.912 62.300 -0.102 0.000 1.074 493 V CB 0.309 31.929 31.823 -0.338 0.000 0.958 493 V HN -0.344 nan 8.190 nan 0.000 0.481 494 D N 8.099 128.657 120.400 0.264 0.000 2.488 494 D HA 0.045 4.905 4.640 0.366 0.000 0.238 494 D C -0.920 175.576 176.300 0.326 0.000 1.138 494 D CA -1.088 53.104 54.000 0.320 0.000 0.873 494 D CB 1.002 41.965 40.800 0.271 0.000 1.183 494 D HN -0.029 nan 8.370 nan 0.000 0.458 495 P HA -0.240 4.340 4.420 0.266 0.000 0.217 495 P C 1.046 178.503 177.300 0.261 0.000 1.148 495 P CA 0.491 63.715 63.100 0.208 0.000 0.834 495 P CB 0.171 31.841 31.700 -0.050 0.000 0.783 496 V N 1.308 121.312 119.914 0.150 0.000 2.282 496 V HA -0.292 3.861 4.120 0.055 0.000 0.249 496 V C 1.388 177.513 176.094 0.053 0.000 1.057 496 V CA 2.127 64.478 62.300 0.084 0.000 1.032 496 V CB -0.946 30.915 31.823 0.062 0.000 0.645 496 V HN 0.059 nan 8.190 nan 0.000 0.447 497 N N -0.285 118.430 118.700 0.025 0.000 2.430 497 N HA -0.244 4.433 4.740 -0.106 0.000 0.186 497 N C 1.579 176.972 175.510 -0.195 0.000 1.032 497 N CA 0.809 53.793 53.050 -0.109 0.000 0.893 497 N CB -0.152 38.243 38.487 -0.153 0.000 0.957 497 N HN 0.402 nan 8.380 nan 0.000 0.442 498 F N 2.117 122.007 119.950 -0.100 0.000 2.234 498 F HA -0.160 4.306 4.527 -0.101 0.000 0.299 498 F C 1.825 177.561 175.800 -0.107 0.000 1.087 498 F CA 0.469 58.401 58.000 -0.112 0.000 1.340 498 F CB -0.014 38.900 39.000 -0.144 0.000 1.031 498 F HN -0.118 nan 8.300 nan 0.000 0.500 499 K N -0.110 120.319 120.400 0.048 0.000 2.097 499 K HA -0.203 4.128 4.320 0.018 0.000 0.205 499 K C 2.051 178.599 176.600 -0.087 0.000 1.050 499 K CA 0.789 57.065 56.287 -0.018 0.000 0.938 499 K CB -0.364 32.107 32.500 -0.047 0.000 0.718 499 K HN 0.300 nan 8.250 nan 0.000 0.442 500 L N -0.049 121.044 121.223 -0.217 0.000 2.093 500 L HA -0.142 3.886 4.340 -0.520 0.000 0.208 500 L C 2.060 178.836 176.870 -0.156 0.000 1.085 500 L CA 0.521 55.119 54.840 -0.404 0.000 0.755 500 L CB -0.572 41.082 42.059 -0.674 0.000 0.904 500 L HN -0.218 nan 8.230 nan 0.000 0.435 501 L N -0.210 120.944 121.223 -0.114 0.000 2.023 501 L HA -0.083 4.213 4.340 -0.074 0.000 0.205 501 L C 2.124 178.996 176.870 0.002 0.000 1.073 501 L CA 0.838 55.637 54.840 -0.068 0.000 0.745 501 L CB -0.184 41.815 42.059 -0.100 0.000 0.900 501 L HN 0.045 nan 8.230 nan 0.000 0.435 502 S N -0.931 114.786 115.700 0.029 0.000 2.369 502 S HA -0.359 4.151 4.470 0.065 0.000 0.225 502 S C 1.959 176.620 174.600 0.101 0.000 1.043 502 S CA 1.810 60.051 58.200 0.069 0.000 1.074 502 S CB -0.821 62.422 63.200 0.071 0.000 0.962 502 S HN 0.775 nan 8.310 nan 0.000 0.433 503 H N 0.465 119.550 119.070 0.025 0.000 2.289 503 H HA -0.254 4.359 4.556 0.094 0.000 0.296 503 H C 1.747 177.115 175.328 0.068 0.000 1.091 503 H CA 1.437 57.520 56.048 0.060 0.000 1.274 503 H CB -0.121 29.666 29.762 0.041 0.000 1.364 503 H HN 0.102 nan 8.280 nan 0.000 0.490 504 C N 0.109 119.409 119.300 -0.000 0.000 2.432 504 C HA -0.049 4.321 4.460 -0.150 0.000 0.282 504 C C 3.059 178.000 174.990 -0.081 0.000 1.388 504 C CA -0.429 58.556 59.018 -0.054 0.000 1.777 504 C CB -0.993 26.777 27.740 0.050 0.000 1.882 504 C HN 0.491 nan 8.230 nan 0.000 0.520 505 L N 0.835 122.038 121.223 -0.033 0.000 2.034 505 L HA -0.039 4.298 4.340 -0.004 0.000 0.203 505 L C 1.787 178.640 176.870 -0.029 0.000 1.074 505 L CA 0.915 55.759 54.840 0.006 0.000 0.748 505 L CB -0.958 41.151 42.059 0.083 0.000 0.905 505 L HN 0.198 nan 8.230 nan 0.000 0.439 506 L N -0.907 120.315 121.223 -0.002 0.000 2.051 506 L HA -0.278 4.092 4.340 0.049 0.000 0.214 506 L C 2.327 179.043 176.870 -0.256 0.000 1.076 506 L CA 0.985 55.812 54.840 -0.022 0.000 0.758 506 L CB -0.667 41.467 42.059 0.124 0.000 0.890 506 L HN 0.241 nan 8.230 nan 0.000 0.433 507 V N 0.010 119.762 119.914 -0.270 0.000 2.332 507 V HA -0.270 3.645 4.120 -0.341 0.000 0.248 507 V C 2.103 178.028 176.094 -0.282 0.000 1.055 507 V CA 2.142 64.259 62.300 -0.305 0.000 1.038 507 V CB -0.807 30.844 31.823 -0.287 0.000 0.651 507 V HN 0.411 nan 8.190 nan 0.000 0.450 508 T N 0.595 115.017 114.554 -0.220 0.000 2.962 508 T HA -0.112 4.161 4.350 -0.128 0.000 0.270 508 T C 1.723 176.229 174.700 -0.324 0.000 1.088 508 T CA 1.106 63.082 62.100 -0.208 0.000 1.127 508 T CB 0.140 68.895 68.868 -0.188 0.000 0.883 508 T HN -0.093 nan 8.240 nan 0.000 0.493 509 L N 0.183 121.198 121.223 -0.346 0.000 2.341 509 L HA -0.002 4.101 4.340 -0.396 0.000 0.214 509 L C 2.124 178.689 176.870 -0.508 0.000 1.115 509 L CA 0.039 54.661 54.840 -0.363 0.000 0.820 509 L CB -0.291 41.669 42.059 -0.164 0.000 0.944 509 L HN -0.107 nan 8.230 nan 0.000 0.452 510 A N 0.596 122.962 122.820 -0.755 0.000 1.903 510 A HA -0.060 3.698 4.320 -0.937 0.000 0.213 510 A C 1.929 179.274 177.584 -0.397 0.000 1.185 510 A CA 0.153 51.684 52.037 -0.842 0.000 0.628 510 A CB -0.111 18.268 19.000 -1.035 0.000 0.830 510 A HN 0.109 nan 8.150 nan 0.000 0.446 511 A N -1.559 121.066 122.820 -0.325 0.000 2.261 511 A HA 0.016 4.183 4.320 -0.255 0.000 0.208 511 A C 0.835 178.173 177.584 -0.410 0.000 1.223 511 A CA 0.212 52.075 52.037 -0.289 0.000 0.833 511 A CB -0.588 18.262 19.000 -0.249 0.000 0.830 511 A HN 0.326 nan 8.150 nan 0.000 0.483 512 H N -2.259 116.622 119.070 -0.315 0.000 2.998 512 H HA 0.195 4.625 4.556 -0.211 0.000 0.223 512 H C -0.599 174.629 175.328 -0.166 0.000 0.906 512 H CA 0.046 55.920 56.048 -0.290 0.000 1.014 512 H CB 0.783 30.172 29.762 -0.620 0.000 1.389 512 H HN -0.098 nan 8.280 nan 0.000 0.467 513 L N 2.466 123.658 121.223 -0.052 0.000 2.581 513 L HA 0.501 4.864 4.340 0.038 0.000 0.241 513 L C -1.833 175.050 176.870 0.021 0.000 1.265 513 L CA -1.485 53.362 54.840 0.011 0.000 0.954 513 L CB 0.180 42.269 42.059 0.049 0.000 1.269 513 L HN -0.267 nan 8.230 nan 0.000 0.475 514 P HA 0.024 4.478 4.420 0.056 0.000 0.220 514 P C 0.903 178.256 177.300 0.087 0.000 1.152 514 P CA 0.830 63.955 63.100 0.041 0.000 0.812 514 P CB 0.327 32.025 31.700 -0.004 0.000 0.792 515 A N 0.452 123.310 122.820 0.064 0.000 1.968 515 A HA 0.024 4.376 4.320 0.053 0.000 0.217 515 A C 1.910 179.539 177.584 0.075 0.000 1.169 515 A CA 0.867 52.939 52.037 0.059 0.000 0.638 515 A CB -0.900 18.123 19.000 0.039 0.000 0.812 515 A HN 0.076 nan 8.150 nan 0.000 0.446 516 E N -1.253 119.007 120.200 0.101 0.000 2.474 516 E HA 0.065 4.459 4.350 0.073 0.000 0.195 516 E C -0.055 176.639 176.600 0.157 0.000 1.039 516 E CA -0.233 56.231 56.400 0.106 0.000 0.881 516 E CB -0.421 29.338 29.700 0.099 0.000 0.970 516 E HN 0.486 nan 8.360 nan 0.000 0.486 517 F N 4.294 124.250 119.950 0.009 0.000 2.752 517 F HA 0.134 4.674 4.527 0.021 0.000 0.332 517 F C -0.353 175.458 175.800 0.018 0.000 1.188 517 F CA -1.101 56.901 58.000 0.002 0.000 1.296 517 F CB -0.241 38.731 39.000 -0.045 0.000 1.526 517 F HN -0.553 nan 8.300 nan 0.000 0.576 518 T N 0.661 115.144 114.554 -0.118 0.000 2.813 518 T HA 0.255 4.572 4.350 -0.055 0.000 0.297 518 T C -0.925 173.653 174.700 -0.202 0.000 1.036 518 T CA -1.665 60.368 62.100 -0.111 0.000 1.044 518 T CB 0.411 69.249 68.868 -0.049 0.000 0.993 518 T HN -0.450 nan 8.240 nan 0.000 0.535 519 P HA -0.081 4.313 4.420 -0.043 0.000 0.225 519 P C 0.748 177.991 177.300 -0.096 0.000 1.148 519 P CA 0.420 63.474 63.100 -0.076 0.000 0.779 519 P CB 0.001 31.682 31.700 -0.032 0.000 0.780 520 A N -0.431 122.340 122.820 -0.082 0.000 1.843 520 A HA -0.073 4.209 4.320 -0.064 0.000 0.213 520 A C 1.913 179.456 177.584 -0.068 0.000 1.202 520 A CA 0.966 52.965 52.037 -0.065 0.000 0.607 520 A CB -0.947 18.028 19.000 -0.042 0.000 0.847 520 A HN -0.300 nan 8.150 nan 0.000 0.445 521 V N 0.005 119.874 119.914 -0.074 0.000 2.282 521 V HA -0.310 3.799 4.120 -0.019 0.000 0.249 521 V C 1.462 177.521 176.094 -0.059 0.000 1.057 521 V CA 0.117 62.386 62.300 -0.052 0.000 1.032 521 V CB -0.268 31.532 31.823 -0.038 0.000 0.645 521 V HN -0.011 nan 8.190 nan 0.000 0.447 522 H N 0.168 119.005 119.070 -0.387 0.000 2.394 522 H HA -0.160 4.090 4.556 -0.511 0.000 0.297 522 H C 1.743 176.988 175.328 -0.139 0.000 1.113 522 H CA 0.204 55.962 56.048 -0.483 0.000 1.277 522 H CB 0.397 29.695 29.762 -0.773 0.000 1.370 522 H HN 0.083 nan 8.280 nan 0.000 0.506 523 A N -0.366 122.387 122.820 -0.112 0.000 2.021 523 A HA -0.039 4.174 4.320 -0.179 0.000 0.216 523 A C 2.518 180.093 177.584 -0.015 0.000 1.163 523 A CA 0.959 52.925 52.037 -0.117 0.000 0.676 523 A CB -0.191 18.732 19.000 -0.129 0.000 0.818 523 A HN 0.439 nan 8.150 nan 0.000 0.453 524 S N 0.714 116.420 115.700 0.010 0.000 2.357 524 S HA -0.112 4.377 4.470 0.032 0.000 0.221 524 S C 2.047 176.710 174.600 0.104 0.000 1.031 524 S CA 0.553 58.777 58.200 0.039 0.000 0.982 524 S CB -0.356 62.855 63.200 0.017 0.000 0.853 524 S HN 0.458 nan 8.310 nan 0.000 0.458 525 L N 2.017 123.321 121.223 0.135 0.000 1.970 525 L HA -0.284 4.194 4.340 0.231 0.000 0.212 525 L C 2.011 179.029 176.870 0.245 0.000 1.071 525 L CA 0.817 55.792 54.840 0.225 0.000 0.751 525 L CB -0.831 41.394 42.059 0.277 0.000 0.889 525 L HN 0.074 nan 8.230 nan 0.000 0.432 526 D N 0.039 120.562 120.400 0.204 0.000 2.170 526 D HA -0.170 4.575 4.640 0.175 0.000 0.193 526 D C 1.487 177.846 176.300 0.098 0.000 1.004 526 D CA 1.438 55.530 54.000 0.154 0.000 0.860 526 D CB 0.124 40.990 40.800 0.111 0.000 0.931 526 D HN 0.217 nan 8.370 nan 0.000 0.448 527 K N -0.458 119.995 120.400 0.088 0.000 2.026 527 K HA -0.097 4.235 4.320 0.020 0.000 0.208 527 K C 1.982 178.625 176.600 0.071 0.000 1.048 527 K CA 0.071 56.392 56.287 0.057 0.000 0.929 527 K CB -0.216 32.316 32.500 0.052 0.000 0.713 527 K HN 0.180 nan 8.250 nan 0.000 0.439 528 F N 2.348 122.285 119.950 -0.021 0.000 2.043 528 F HA -0.333 4.160 4.527 -0.055 0.000 0.297 528 F C 1.888 177.654 175.800 -0.057 0.000 1.121 528 F CA 1.624 59.596 58.000 -0.047 0.000 1.199 528 F CB 0.003 38.969 39.000 -0.057 0.000 0.968 528 F HN -0.088 nan 8.300 nan 0.000 0.478 529 L N 0.708 121.896 121.223 -0.059 0.000 2.127 529 L HA -0.416 3.740 4.340 -0.306 0.000 0.211 529 L C 2.440 179.213 176.870 -0.162 0.000 1.089 529 L CA 0.188 54.943 54.840 -0.143 0.000 0.757 529 L CB -0.620 41.461 42.059 0.036 0.000 0.899 529 L HN 0.066 nan 8.230 nan 0.000 0.434 530 A N -0.835 121.923 122.820 -0.104 0.000 1.873 530 A HA -0.241 4.022 4.320 -0.095 0.000 0.215 530 A C 2.484 179.961 177.584 -0.178 0.000 1.186 530 A CA 0.943 52.915 52.037 -0.109 0.000 0.616 530 A CB -0.387 18.576 19.000 -0.062 0.000 0.823 530 A HN 0.137 nan 8.150 nan 0.000 0.442 531 S N -0.585 114.993 115.700 -0.204 0.000 2.400 531 S HA -0.092 4.273 4.470 -0.174 0.000 0.232 531 S C 1.683 176.100 174.600 -0.305 0.000 1.025 531 S CA 1.368 59.431 58.200 -0.228 0.000 0.993 531 S CB -0.292 62.790 63.200 -0.196 0.000 0.808 531 S HN 0.342 nan 8.310 nan 0.000 0.478 532 V N 0.661 120.329 119.914 -0.411 0.000 2.591 532 V HA -0.054 3.857 4.120 -0.348 0.000 0.249 532 V C 0.937 176.841 176.094 -0.317 0.000 1.053 532 V CA 0.548 62.616 62.300 -0.387 0.000 1.068 532 V CB 0.046 31.586 31.823 -0.470 0.000 0.689 532 V HN -0.190 nan 8.190 nan 0.000 0.462 533 S N 0.519 116.038 115.700 -0.302 0.000 2.453 533 S HA 0.148 4.300 4.470 -0.531 0.000 0.231 533 S C 1.370 175.675 174.600 -0.490 0.000 1.005 533 S CA 0.807 58.762 58.200 -0.409 0.000 0.949 533 S CB 0.038 63.089 63.200 -0.249 0.000 0.774 533 S HN 0.069 nan 8.310 nan 0.000 0.510 534 T N 1.632 115.982 114.554 -0.340 0.000 2.985 534 T HA -0.016 4.140 4.350 -0.323 0.000 0.266 534 T C 0.876 175.403 174.700 -0.288 0.000 1.076 534 T CA 0.092 62.016 62.100 -0.294 0.000 1.135 534 T CB 0.452 69.198 68.868 -0.205 0.000 0.890 534 T HN -0.061 nan 8.240 nan 0.000 0.480 535 V N 1.402 121.152 119.914 -0.275 0.000 2.283 535 V HA -0.134 3.879 4.120 -0.178 0.000 0.239 535 V C 1.799 177.740 176.094 -0.254 0.000 1.035 535 V CA 0.914 63.083 62.300 -0.218 0.000 1.018 535 V CB -0.049 31.670 31.823 -0.173 0.000 0.658 535 V HN -0.293 nan 8.190 nan 0.000 0.459 536 L N -0.422 120.614 121.223 -0.313 0.000 2.357 536 L HA -0.148 4.082 4.340 -0.184 0.000 0.220 536 L C 1.956 178.578 176.870 -0.413 0.000 1.123 536 L CA 0.483 55.125 54.840 -0.329 0.000 0.782 536 L CB -0.926 40.902 42.059 -0.384 0.000 0.910 536 L HN 0.120 nan 8.230 nan 0.000 0.442 537 T N -4.877 109.312 114.554 -0.608 0.000 3.040 537 T HA 0.211 3.966 4.350 -0.992 0.000 0.266 537 T C 1.422 175.837 174.700 -0.474 0.000 1.005 537 T CA 0.017 61.590 62.100 -0.879 0.000 0.906 537 T CB 0.154 68.258 68.868 -1.274 0.000 1.082 537 T HN 0.130 nan 8.240 nan 0.000 0.531 538 S N 3.344 118.879 115.700 -0.274 0.000 2.407 538 S HA -0.124 4.246 4.470 -0.166 0.000 0.235 538 S C 1.310 175.883 174.600 -0.044 0.000 1.036 538 S CA 1.094 59.205 58.200 -0.148 0.000 1.013 538 S CB -0.200 62.932 63.200 -0.113 0.000 0.820 538 S HN 0.278 nan 8.310 nan 0.000 0.476 539 K N -0.371 120.043 120.400 0.024 0.000 2.570 539 K HA 0.146 4.511 4.320 0.074 0.000 0.210 539 K C 0.810 177.504 176.600 0.157 0.000 1.048 539 K CA -0.387 55.952 56.287 0.087 0.000 1.167 539 K CB -0.149 32.395 32.500 0.073 0.000 0.892 539 K HN 0.042 nan 8.250 nan 0.000 0.480 540 Y N 1.610 121.859 120.300 -0.085 0.000 2.509 540 Y HA -0.250 4.229 4.550 -0.118 0.000 0.293 540 Y C 0.372 176.269 175.900 -0.005 0.000 1.133 540 Y CA -0.062 57.997 58.100 -0.068 0.000 1.283 540 Y CB 0.666 39.093 38.460 -0.056 0.000 1.001 540 Y HN -0.255 nan 8.280 nan 0.000 0.555 541 R N 0.000 120.592 120.500 0.154 0.000 2.786 541 R HA 0.000 4.403 4.340 0.104 0.000 0.208 541 R CA 0.000 56.162 56.100 0.103 0.000 0.921 541 R CB 0.000 30.352 30.300 0.086 0.000 0.687 541 R HN 0.000 nan 8.270 nan 0.000 0.535