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 1aer_1_B DATA FIRST_RESID 400 DATA SEQUENCE FLGDGGDVSF STRGTQNWTV ERLLQAHRQL EERGYVFVGY HGTFLEAAQS DATA SEQUENCE IVFGGVRARS QDLDAIWRGF YIAGDPALAY GYAQDQEPDX RGRIRNGALL DATA SEQUENCE RVYVPRSSLP GFYRTSLTLA APEAAGEVER LIGHPLPLRL DAITGPXXXX DATA SEQUENCE XRLETILGWP LAERTVVIPS AIPTDPRNVG GDLDPSSIPD KEQAISALPD DATA SEQUENCE Y 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 400 F HA 0.000 nan 4.527 nan 0.000 0.279 400 F C 0.000 175.835 175.800 0.059 0.000 0.967 400 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 400 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 401 L N 0.343 121.723 121.223 0.262 0.000 2.554 401 L HA 0.413 4.753 4.340 0.000 0.000 0.226 401 L C 1.333 178.373 176.870 0.283 0.000 1.137 401 L CA 0.932 55.994 54.840 0.369 0.000 0.863 401 L CB -0.952 41.325 42.059 0.362 0.000 0.985 401 L HN 0.326 nan 8.230 nan 0.000 0.451 402 G N 0.417 109.304 108.800 0.146 0.000 2.728 402 G HA2 -0.189 3.771 3.960 0.000 0.000 0.294 402 G HA3 -0.189 3.771 3.960 0.000 0.000 0.294 402 G C -0.924 174.003 174.900 0.046 0.000 1.342 402 G CA -0.780 44.356 45.100 0.062 0.000 0.866 402 G HN 0.159 nan 8.290 nan 0.000 0.534 403 D N 1.215 121.620 120.400 0.009 0.000 2.256 403 D HA 0.599 5.239 4.640 0.000 0.000 0.250 403 D C 0.843 177.143 176.300 0.001 0.000 1.093 403 D CA 1.436 55.440 54.000 0.006 0.000 0.882 403 D CB 1.297 42.093 40.800 -0.006 0.000 1.185 403 D HN 1.511 nan 8.370 nan 0.000 0.437 404 G N 0.537 109.348 108.800 0.017 0.000 2.351 404 G HA2 0.385 4.345 3.960 0.000 0.000 0.279 404 G HA3 0.385 4.345 3.960 0.000 0.000 0.279 404 G C -0.407 174.514 174.900 0.036 0.000 1.297 404 G CA -0.393 44.717 45.100 0.018 0.000 0.886 404 G HN 0.585 nan 8.290 nan 0.000 0.493 405 G N -0.965 107.859 108.800 0.040 0.000 2.547 405 G HA2 0.497 4.457 3.960 0.000 0.000 0.291 405 G HA3 0.497 4.457 3.960 0.000 0.000 0.291 405 G C -0.757 174.182 174.900 0.064 0.000 1.211 405 G CA -0.176 44.949 45.100 0.041 0.000 0.950 405 G HN 0.516 nan 8.290 nan 0.000 0.504 406 D N -0.039 120.388 120.400 0.043 0.000 2.472 406 D HA 0.165 4.805 4.640 0.000 0.000 0.248 406 D C 0.695 177.033 176.300 0.063 0.000 1.174 406 D CA 0.155 54.181 54.000 0.044 0.000 0.883 406 D CB 1.161 41.954 40.800 -0.012 0.000 1.149 406 D HN 0.008 nan 8.370 nan 0.000 0.488 407 V N 2.314 122.309 119.914 0.135 0.000 2.775 407 V HA 0.417 4.537 4.120 0.000 0.000 0.299 407 V C 0.658 176.735 176.094 -0.028 0.000 1.062 407 V CA 0.075 62.432 62.300 0.096 0.000 1.063 407 V CB 1.220 33.135 31.823 0.153 0.000 0.994 407 V HN 0.824 nan 8.190 nan 0.000 0.483 408 S N 3.200 118.741 115.700 -0.264 0.000 2.567 408 S HA 0.721 5.191 4.470 0.000 0.000 0.270 408 S C -1.328 172.930 174.600 -0.570 0.000 1.152 408 S CA -0.846 57.134 58.200 -0.367 0.000 0.835 408 S CB 1.282 64.430 63.200 -0.087 0.000 1.115 408 S HN 0.248 nan 8.310 nan 0.000 0.459 409 F N 1.961 121.979 119.950 0.113 0.000 2.436 409 F HA 0.809 5.336 4.527 0.000 0.000 0.340 409 F C 0.846 176.693 175.800 0.078 0.000 1.113 409 F CA -0.156 57.893 58.000 0.082 0.000 1.022 409 F CB 2.142 41.183 39.000 0.068 0.000 1.128 409 F HN 0.937 nan 8.300 nan 0.000 0.466 410 S N -1.102 114.727 115.700 0.215 0.000 2.570 410 S HA 0.342 4.812 4.470 0.000 0.000 0.270 410 S C 0.378 175.059 174.600 0.136 0.000 1.149 410 S CA -0.264 58.026 58.200 0.150 0.000 0.837 410 S CB 1.272 64.532 63.200 0.101 0.000 1.124 410 S HN 0.665 nan 8.310 nan 0.000 0.465 411 T N -0.642 113.977 114.554 0.108 0.000 2.915 411 T HA -0.118 4.232 4.350 0.000 0.000 0.269 411 T C 1.701 176.453 174.700 0.086 0.000 1.071 411 T CA 1.178 63.333 62.100 0.092 0.000 1.132 411 T CB -0.509 68.402 68.868 0.072 0.000 0.878 411 T HN 0.758 nan 8.240 nan 0.000 0.479 412 R N 2.314 122.862 120.500 0.081 0.000 2.120 412 R HA 0.200 4.540 4.340 0.000 0.000 0.234 412 R C 0.980 177.330 176.300 0.084 0.000 1.123 412 R CA 1.225 57.368 56.100 0.072 0.000 0.975 412 R CB -0.378 29.960 30.300 0.063 0.000 0.866 412 R HN 0.586 nan 8.270 nan 0.000 0.446 413 G N -1.455 107.405 108.800 0.100 0.000 2.333 413 G HA2 -0.080 3.880 3.960 0.000 0.000 0.330 413 G HA3 -0.080 3.880 3.960 0.000 0.000 0.330 413 G C -1.213 173.753 174.900 0.111 0.000 1.465 413 G CA -0.546 44.624 45.100 0.117 0.000 0.996 413 G HN 0.033 nan 8.290 nan 0.000 0.655 414 T N 2.903 117.530 114.554 0.123 0.000 2.754 414 T HA 0.291 4.641 4.350 0.000 0.000 0.282 414 T C 0.465 175.189 174.700 0.040 0.000 0.923 414 T CA 0.002 62.114 62.100 0.021 0.000 1.164 414 T CB 0.583 69.449 68.868 -0.004 0.000 0.873 414 T HN 0.476 nan 8.240 nan 0.000 0.537 415 Q N 3.390 123.182 119.800 -0.014 0.000 2.274 415 Q HA 0.080 4.420 4.340 0.000 0.000 0.280 415 Q C 0.877 176.918 176.000 0.068 0.000 1.047 415 Q CA 0.149 55.970 55.803 0.029 0.000 0.907 415 Q CB 0.152 28.895 28.738 0.010 0.000 1.171 415 Q HN 0.644 nan 8.270 nan 0.000 0.381 416 N N 0.673 119.433 118.700 0.101 0.000 2.901 416 N HA -0.178 4.562 4.740 0.000 0.000 0.248 416 N C -1.382 174.248 175.510 0.199 0.000 1.044 416 N CA 0.561 53.681 53.050 0.117 0.000 0.847 416 N CB -0.752 37.793 38.487 0.098 0.000 1.127 416 N HN 0.728 nan 8.380 nan 0.000 0.562 417 W N 2.683 123.981 121.300 -0.003 0.000 2.278 417 W HA 0.353 5.013 4.660 0.000 0.000 0.317 417 W C 0.039 176.574 176.519 0.027 0.000 1.030 417 W CA -0.020 57.334 57.345 0.014 0.000 1.334 417 W CB 0.624 30.095 29.460 0.019 0.000 1.215 417 W HN 0.036 nan 8.180 nan 0.000 0.405 418 T N 0.709 115.044 114.554 -0.366 0.000 2.945 418 T HA 0.246 4.596 4.350 0.000 0.000 0.286 418 T C 0.752 175.203 174.700 -0.415 0.000 1.025 418 T CA -0.753 61.187 62.100 -0.268 0.000 1.039 418 T CB 2.078 70.839 68.868 -0.179 0.000 1.068 418 T HN 0.146 nan 8.240 nan 0.000 0.497 419 V N 1.233 121.028 119.914 -0.199 0.000 2.867 419 V HA -0.092 4.028 4.120 0.000 0.000 0.260 419 V C 2.426 178.412 176.094 -0.180 0.000 1.099 419 V CA 1.693 63.900 62.300 -0.154 0.000 1.122 419 V CB -1.175 30.615 31.823 -0.055 0.000 0.708 419 V HN 0.901 nan 8.190 nan 0.000 0.490 420 E N -0.038 120.049 120.200 -0.188 0.000 2.112 420 E HA -0.131 4.219 4.350 0.000 0.000 0.190 420 E C 2.418 178.888 176.600 -0.217 0.000 0.979 420 E CA 0.735 57.042 56.400 -0.156 0.000 0.814 420 E CB -0.181 29.449 29.700 -0.117 0.000 0.762 420 E HN 0.445 nan 8.360 nan 0.000 0.460 421 R N 0.325 120.606 120.500 -0.366 0.000 2.090 421 R HA -0.095 4.245 4.340 0.000 0.000 0.228 421 R C 2.190 178.146 176.300 -0.572 0.000 1.110 421 R CA 0.651 56.460 56.100 -0.486 0.000 0.973 421 R CB -0.149 29.738 30.300 -0.689 0.000 0.869 421 R HN 0.156 nan 8.270 nan 0.000 0.440 422 L N 0.850 121.682 121.223 -0.653 0.000 1.989 422 L HA -0.161 4.179 4.340 0.000 0.000 0.211 422 L C 1.800 178.647 176.870 -0.039 0.000 1.071 422 L CA 1.683 56.367 54.840 -0.261 0.000 0.749 422 L CB -0.670 41.350 42.059 -0.065 0.000 0.890 422 L HN 0.167 nan 8.230 nan 0.000 0.431 423 L N -0.294 120.885 121.223 -0.072 0.000 2.043 423 L HA -0.262 4.078 4.340 0.000 0.000 0.212 423 L C 2.723 179.616 176.870 0.038 0.000 1.075 423 L CA 2.232 57.073 54.840 0.002 0.000 0.752 423 L CB -1.177 40.863 42.059 -0.031 0.000 0.891 423 L HN 0.608 nan 8.230 nan 0.000 0.432 424 Q N -0.761 119.027 119.800 -0.019 0.000 1.990 424 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 424 Q C 2.228 178.247 176.000 0.032 0.000 0.980 424 Q CA 1.852 57.654 55.803 -0.003 0.000 0.832 424 Q CB -0.196 28.520 28.738 -0.037 0.000 0.897 424 Q HN 0.433 nan 8.270 nan 0.000 0.427 425 A N 0.381 123.225 122.820 0.039 0.000 1.948 425 A HA -0.291 4.029 4.320 0.000 0.000 0.220 425 A C 1.861 179.487 177.584 0.069 0.000 1.177 425 A CA 2.063 54.155 52.037 0.092 0.000 0.636 425 A CB -1.169 17.949 19.000 0.196 0.000 0.815 425 A HN 0.753 nan 8.150 nan 0.000 0.449 426 H N 0.436 119.515 119.070 0.016 0.000 2.387 426 H HA -0.134 4.422 4.556 0.000 0.000 0.299 426 H C 2.220 177.562 175.328 0.024 0.000 1.090 426 H CA 2.061 58.120 56.048 0.019 0.000 1.332 426 H CB -0.115 29.707 29.762 0.101 0.000 1.386 426 H HN 0.629 nan 8.280 nan 0.000 0.516 427 R N 0.132 120.657 120.500 0.042 0.000 2.092 427 R HA -0.097 4.243 4.340 0.000 0.000 0.231 427 R C 2.111 178.389 176.300 -0.037 0.000 1.119 427 R CA 1.635 57.727 56.100 -0.013 0.000 0.970 427 R CB -0.385 29.938 30.300 0.039 0.000 0.864 427 R HN 0.415 nan 8.270 nan 0.000 0.440 428 Q N 0.972 120.765 119.800 -0.012 0.000 2.061 428 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 428 Q C 2.331 178.329 176.000 -0.004 0.000 0.984 428 Q CA 1.812 57.619 55.803 0.006 0.000 0.846 428 Q CB -0.198 28.561 28.738 0.035 0.000 0.902 428 Q HN 0.383 nan 8.270 nan 0.000 0.421 429 L N 0.610 121.788 121.223 -0.075 0.000 2.046 429 L HA -0.216 4.124 4.340 0.000 0.000 0.208 429 L C 2.283 179.146 176.870 -0.012 0.000 1.077 429 L CA 1.259 56.034 54.840 -0.108 0.000 0.747 429 L CB -0.336 41.481 42.059 -0.404 0.000 0.896 429 L HN 0.279 nan 8.230 nan 0.000 0.432 430 E N -0.195 119.941 120.200 -0.107 0.000 2.204 430 E HA -0.216 4.134 4.350 0.000 0.000 0.195 430 E C 1.909 178.508 176.600 -0.002 0.000 0.990 430 E CA 0.892 57.256 56.400 -0.061 0.000 0.821 430 E CB 0.063 29.677 29.700 -0.143 0.000 0.750 430 E HN 0.539 nan 8.360 nan 0.000 0.477 431 E N 0.022 120.226 120.200 0.005 0.000 2.347 431 E HA -0.062 4.288 4.350 0.000 0.000 0.196 431 E C 1.228 177.857 176.600 0.048 0.000 1.008 431 E CA 0.311 56.725 56.400 0.023 0.000 0.852 431 E CB 0.290 30.002 29.700 0.019 0.000 0.783 431 E HN -0.027 nan 8.360 nan 0.000 0.505 432 R N -0.289 120.264 120.500 0.088 0.000 2.507 432 R HA 0.135 4.475 4.340 0.000 0.000 0.298 432 R C 0.731 177.113 176.300 0.136 0.000 0.999 432 R CA 0.320 56.501 56.100 0.135 0.000 1.082 432 R CB 0.657 31.078 30.300 0.202 0.000 1.246 432 R HN 0.248 nan 8.270 nan 0.000 0.553 433 G N 0.712 109.551 108.800 0.066 0.000 2.143 433 G HA2 -0.326 3.634 3.960 0.000 0.000 0.248 433 G HA3 -0.326 3.634 3.960 0.000 0.000 0.248 433 G C -0.269 174.565 174.900 -0.110 0.000 0.991 433 G CA 0.085 45.168 45.100 -0.028 0.000 0.689 433 G HN 0.309 nan 8.290 nan 0.000 0.522 434 Y N -0.384 119.923 120.300 0.013 0.000 2.320 434 Y HA 0.513 5.063 4.550 0.000 0.000 0.324 434 Y C 0.847 176.839 175.900 0.153 0.000 1.190 434 Y CA -0.133 58.004 58.100 0.063 0.000 1.215 434 Y CB 1.826 40.297 38.460 0.018 0.000 1.221 434 Y HN 0.547 nan 8.280 nan 0.000 0.486 435 V N 1.030 121.118 119.914 0.289 0.000 2.735 435 V HA 0.490 4.610 4.120 0.000 0.000 0.310 435 V C -0.893 175.259 176.094 0.097 0.000 1.061 435 V CA -1.402 61.026 62.300 0.214 0.000 0.913 435 V CB 1.565 33.404 31.823 0.027 0.000 1.005 435 V HN 0.611 nan 8.190 nan 0.000 0.428 436 F N 4.811 124.591 119.950 -0.285 0.000 2.495 436 F HA 0.544 5.071 4.527 0.000 0.000 0.365 436 F C 0.908 176.530 175.800 -0.296 0.000 1.090 436 F CA 0.360 57.947 58.000 -0.689 0.000 1.235 436 F CB 1.575 40.206 39.000 -0.615 0.000 1.119 436 F HN 0.517 nan 8.300 nan 0.000 0.562 437 V N 2.654 122.044 119.914 -0.874 0.000 3.432 437 V HA 0.733 4.853 4.120 0.000 0.000 0.298 437 V C 0.565 176.237 176.094 -0.703 0.000 1.464 437 V CA 0.310 62.283 62.300 -0.544 0.000 1.046 437 V CB -0.365 31.370 31.823 -0.147 0.000 0.887 437 V HN 1.263 nan 8.190 nan 0.000 0.441 438 G N -0.701 107.236 108.800 -1.440 0.000 2.359 438 G HA2 0.340 4.300 3.960 0.000 0.000 0.293 438 G HA3 0.340 4.300 3.960 0.000 0.000 0.293 438 G C -1.911 172.619 174.900 -0.616 0.000 1.300 438 G CA -0.737 43.857 45.100 -0.843 0.000 0.888 438 G HN 0.091 nan 8.290 nan 0.000 0.541 439 Y N -0.331 119.944 120.300 -0.041 0.000 2.457 439 Y HA 0.711 5.261 4.550 0.000 0.000 0.333 439 Y C 0.318 176.257 175.900 0.065 0.000 1.119 439 Y CA -0.389 57.773 58.100 0.103 0.000 1.143 439 Y CB 2.195 40.753 38.460 0.163 0.000 1.230 439 Y HN 0.769 nan 8.280 nan 0.000 0.469 440 H N 0.438 119.592 119.070 0.140 0.000 2.727 440 H HA 0.566 5.122 4.556 0.000 0.000 0.330 440 H C -0.445 174.886 175.328 0.005 0.000 0.986 440 H CA -0.794 55.228 56.048 -0.043 0.000 1.251 440 H CB 1.005 30.692 29.762 -0.125 0.000 1.493 440 H HN 0.834 nan 8.280 nan 0.000 0.515 441 G N 3.222 111.770 108.800 -0.420 0.000 2.332 441 G HA2 0.489 4.449 3.960 0.000 0.000 0.310 441 G HA3 0.489 4.449 3.960 0.000 0.000 0.310 441 G C -0.663 174.030 174.900 -0.345 0.000 1.123 441 G CA -0.158 44.810 45.100 -0.220 0.000 0.873 441 G HN 0.678 nan 8.290 nan 0.000 0.460 442 T N 0.314 114.757 114.554 -0.184 0.000 2.671 442 T HA 0.610 4.960 4.350 0.000 0.000 0.300 442 T C -0.914 173.755 174.700 -0.051 0.000 1.238 442 T CA -0.682 61.343 62.100 -0.126 0.000 1.020 442 T CB 0.591 69.352 68.868 -0.180 0.000 1.503 442 T HN 0.629 nan 8.240 nan 0.000 0.497 443 F N 1.303 121.231 119.950 -0.037 0.000 2.380 443 F HA 0.553 5.080 4.527 0.000 0.000 0.325 443 F C 1.634 177.402 175.800 -0.054 0.000 1.136 443 F CA -1.163 56.817 58.000 -0.034 0.000 1.171 443 F CB -0.353 38.641 39.000 -0.010 0.000 1.230 443 F HN 0.490 nan 8.300 nan 0.000 0.554 444 L N 0.371 121.660 121.223 0.111 0.000 2.010 444 L HA -0.250 4.090 4.340 0.000 0.000 0.219 444 L C 2.486 179.320 176.870 -0.059 0.000 1.077 444 L CA 2.119 56.977 54.840 0.028 0.000 0.773 444 L CB -0.725 41.428 42.059 0.157 0.000 0.892 444 L HN 0.775 nan 8.230 nan 0.000 0.436 445 E N 0.164 120.400 120.200 0.060 0.000 2.481 445 E HA -0.037 4.313 4.350 0.000 0.000 0.195 445 E C 1.909 178.401 176.600 -0.181 0.000 1.047 445 E CA 0.929 57.344 56.400 0.025 0.000 0.867 445 E CB 0.004 29.803 29.700 0.165 0.000 0.858 445 E HN 0.482 nan 8.360 nan 0.000 0.513 446 A N 1.704 124.162 122.820 -0.603 0.000 1.935 446 A HA 0.304 4.624 4.320 0.000 0.000 0.214 446 A C 2.435 179.769 177.584 -0.416 0.000 1.178 446 A CA 1.127 52.768 52.037 -0.661 0.000 0.640 446 A CB -0.348 17.873 19.000 -1.298 0.000 0.825 446 A HN 0.306 nan 8.150 nan 0.000 0.447 447 A N -0.285 122.218 122.820 -0.529 0.000 1.877 447 A HA -0.203 4.117 4.320 0.000 0.000 0.216 447 A C 2.161 179.362 177.584 -0.638 0.000 1.186 447 A CA 2.135 53.767 52.037 -0.675 0.000 0.620 447 A CB -0.609 17.710 19.000 -1.136 0.000 0.822 447 A HN 0.533 nan 8.150 nan 0.000 0.443 448 Q N 0.258 119.774 119.800 -0.474 0.000 2.096 448 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 448 Q C 2.201 178.315 176.000 0.189 0.000 0.982 448 Q CA 2.500 58.392 55.803 0.147 0.000 0.850 448 Q CB -0.618 28.302 28.738 0.302 0.000 0.901 448 Q HN 0.555 nan 8.270 nan 0.000 0.422 449 S N -0.917 114.802 115.700 0.031 0.000 2.356 449 S HA -0.075 4.395 4.470 0.000 0.000 0.223 449 S C 1.853 176.462 174.600 0.016 0.000 1.032 449 S CA 1.308 59.535 58.200 0.045 0.000 1.005 449 S CB -0.357 62.842 63.200 -0.003 0.000 0.867 449 S HN 0.514 nan 8.310 nan 0.000 0.449 450 I N 1.016 121.551 120.570 -0.058 0.000 2.202 450 I HA -0.109 4.061 4.170 0.000 0.000 0.242 450 I C 2.265 178.324 176.117 -0.097 0.000 1.091 450 I CA 1.003 62.259 61.300 -0.073 0.000 1.368 450 I CB -0.428 37.533 38.000 -0.065 0.000 1.058 450 I HN 0.206 nan 8.210 nan 0.000 0.410 451 V N 0.190 119.999 119.914 -0.174 0.000 2.453 451 V HA -0.208 3.912 4.120 0.000 0.000 0.247 451 V C 1.900 177.750 176.094 -0.407 0.000 1.048 451 V CA 1.868 63.970 62.300 -0.331 0.000 1.049 451 V CB -0.485 31.073 31.823 -0.442 0.000 0.672 451 V HN 0.269 nan 8.190 nan 0.000 0.457 452 F N 0.013 120.017 119.950 0.090 0.000 2.694 452 F HA 0.364 4.891 4.527 0.000 0.000 0.292 452 F C 2.139 177.969 175.800 0.051 0.000 1.121 452 F CA 0.718 58.767 58.000 0.080 0.000 1.352 452 F CB -0.461 38.592 39.000 0.089 0.000 1.107 452 F HN 0.131 nan 8.300 nan 0.000 0.597 453 G N -0.692 108.221 108.800 0.189 0.000 2.709 453 G HA2 0.438 4.398 3.960 0.000 0.000 0.208 453 G HA3 0.438 4.398 3.960 0.000 0.000 0.208 453 G C 0.620 175.551 174.900 0.051 0.000 1.129 453 G CA 0.412 45.578 45.100 0.109 0.000 0.793 453 G HN 0.592 nan 8.290 nan 0.000 0.524 454 G N -1.175 107.636 108.800 0.018 0.000 2.587 454 G HA2 0.069 4.029 3.960 0.000 0.000 0.686 454 G HA3 0.069 4.029 3.960 0.000 0.000 0.686 454 G C -0.603 174.255 174.900 -0.071 0.000 1.236 454 G CA -0.522 44.563 45.100 -0.025 0.000 0.820 454 G HN 0.720 nan 8.290 nan 0.000 0.645 455 V N 1.353 121.186 119.914 -0.136 0.000 2.421 455 V HA 0.608 4.728 4.120 0.000 0.000 0.271 455 V C 1.131 177.164 176.094 -0.102 0.000 1.031 455 V CA 1.211 63.384 62.300 -0.211 0.000 1.032 455 V CB -0.128 31.407 31.823 -0.481 0.000 1.009 455 V HN 1.524 nan 8.190 nan 0.000 0.477 456 R N 3.847 124.282 120.500 -0.109 0.000 2.628 456 R HA 0.876 5.216 4.340 0.000 0.000 0.288 456 R C -0.128 175.892 176.300 -0.468 0.000 0.980 456 R CA -0.058 55.920 56.100 -0.203 0.000 0.891 456 R CB 1.326 31.544 30.300 -0.137 0.000 1.188 456 R HN 1.140 nan 8.270 nan 0.000 0.450 457 A N 1.759 124.075 122.820 -0.841 0.000 2.287 457 A HA 0.698 5.018 4.320 0.000 0.000 0.273 457 A C 0.086 177.277 177.584 -0.656 0.000 1.091 457 A CA -0.532 50.654 52.037 -1.419 0.000 0.817 457 A CB 0.376 18.313 19.000 -1.771 0.000 1.069 457 A HN 0.812 nan 8.150 nan 0.000 0.492 458 R N 0.137 120.327 120.500 -0.517 0.000 2.500 458 R HA 0.327 4.667 4.340 0.000 0.000 0.275 458 R C 0.783 176.959 176.300 -0.207 0.000 1.051 458 R CA -0.032 55.925 56.100 -0.239 0.000 1.088 458 R CB 0.894 31.128 30.300 -0.111 0.000 1.063 458 R HN 0.671 nan 8.270 nan 0.000 0.511 459 S N 0.537 116.160 115.700 -0.129 0.000 2.650 459 S HA -0.034 4.436 4.470 0.000 0.000 0.219 459 S C 0.229 174.794 174.600 -0.059 0.000 0.960 459 S CA 0.270 58.413 58.200 -0.095 0.000 0.925 459 S CB 0.022 63.180 63.200 -0.071 0.000 0.775 459 S HN 0.461 nan 8.310 nan 0.000 0.525 460 Q N 0.712 120.483 119.800 -0.048 0.000 2.204 460 Q HA 0.203 4.544 4.340 0.000 0.000 0.254 460 Q C -0.882 175.120 176.000 0.002 0.000 0.981 460 Q CA -0.487 55.307 55.803 -0.015 0.000 0.897 460 Q CB 0.688 29.425 28.738 -0.001 0.000 1.273 460 Q HN 0.215 nan 8.270 nan 0.000 0.464 461 D N 2.334 122.747 120.400 0.021 0.000 2.697 461 D HA -0.175 4.465 4.640 0.000 0.000 0.235 461 D C 0.746 177.074 176.300 0.046 0.000 1.167 461 D CA 0.268 54.294 54.000 0.044 0.000 0.656 461 D CB -0.387 40.458 40.800 0.075 0.000 1.025 461 D HN 0.482 nan 8.370 nan 0.000 0.419 462 L N -0.112 121.124 121.223 0.022 0.000 2.275 462 L HA -0.088 4.252 4.340 0.000 0.000 0.215 462 L C 1.739 178.630 176.870 0.036 0.000 1.119 462 L CA 1.464 56.316 54.840 0.020 0.000 0.790 462 L CB -0.398 41.660 42.059 -0.001 0.000 0.919 462 L HN 0.121 nan 8.230 nan 0.000 0.443 463 D N 0.056 120.476 120.400 0.032 0.000 2.395 463 D HA 0.162 4.803 4.640 0.000 0.000 0.213 463 D C 0.876 177.193 176.300 0.029 0.000 1.110 463 D CA 0.068 54.083 54.000 0.024 0.000 0.835 463 D CB 0.853 41.659 40.800 0.011 0.000 0.965 463 D HN 0.110 nan 8.370 nan 0.000 0.505 464 A N 1.607 124.463 122.820 0.060 0.000 2.522 464 A HA -0.003 4.317 4.320 0.000 0.000 0.256 464 A C 1.652 179.265 177.584 0.047 0.000 1.086 464 A CA -0.241 51.843 52.037 0.079 0.000 0.763 464 A CB 0.155 19.232 19.000 0.129 0.000 1.024 464 A HN 0.037 nan 8.150 nan 0.000 0.502 465 I N 1.270 121.825 120.570 -0.025 0.000 2.113 465 I HA -0.264 3.906 4.170 0.000 0.000 0.242 465 I C 1.420 177.330 176.117 -0.344 0.000 1.064 465 I CA 1.921 63.082 61.300 -0.231 0.000 1.320 465 I CB -0.543 37.251 38.000 -0.343 0.000 1.028 465 I HN 0.930 nan 8.210 nan 0.000 0.406 466 W N 1.971 123.306 121.300 0.059 0.000 3.325 466 W HA 0.126 4.786 4.660 0.000 0.000 0.370 466 W C 1.017 177.589 176.519 0.090 0.000 1.169 466 W CA -0.690 56.691 57.345 0.061 0.000 1.874 466 W CB -0.248 29.267 29.460 0.092 0.000 1.076 466 W HN 0.082 nan 8.180 nan 0.000 0.684 467 R N 0.936 121.590 120.500 0.255 0.000 2.570 467 R HA 0.584 4.924 4.340 0.000 0.000 0.277 467 R C 0.363 176.714 176.300 0.085 0.000 1.039 467 R CA 0.603 56.877 56.100 0.290 0.000 1.065 467 R CB 0.451 30.977 30.300 0.376 0.000 0.964 467 R HN 0.051 nan 8.270 nan 0.000 0.428 468 G N 1.605 110.329 108.800 -0.127 0.000 2.342 468 G HA2 0.278 4.238 3.960 0.000 0.000 0.297 468 G HA3 0.278 4.238 3.960 0.000 0.000 0.297 468 G C -2.122 172.294 174.900 -0.807 0.000 1.313 468 G CA -0.939 43.722 45.100 -0.731 0.000 0.830 468 G HN 0.473 nan 8.290 nan 0.000 0.506 469 F N 1.253 120.538 119.950 -1.108 0.000 2.388 469 F HA 0.725 5.252 4.527 0.000 0.000 0.358 469 F C -0.755 174.809 175.800 -0.394 0.000 1.122 469 F CA -1.323 56.227 58.000 -0.749 0.000 1.056 469 F CB 0.845 39.352 39.000 -0.822 0.000 1.155 469 F HN 0.358 nan 8.300 nan 0.000 0.461 470 Y N 7.160 127.167 120.300 -0.489 0.000 2.316 470 Y HA 0.494 5.044 4.550 0.000 0.000 0.331 470 Y C 0.479 176.180 175.900 -0.331 0.000 1.083 470 Y CA -0.391 57.500 58.100 -0.349 0.000 1.206 470 Y CB 0.662 38.946 38.460 -0.292 0.000 1.195 470 Y HN 0.516 nan 8.280 nan 0.000 0.497 471 I N -0.139 120.386 120.570 -0.076 0.000 3.191 471 I HA 1.045 5.215 4.170 0.000 0.000 0.313 471 I C -1.384 174.745 176.117 0.020 0.000 1.193 471 I CA -1.436 59.850 61.300 -0.025 0.000 0.968 471 I CB 2.455 40.438 38.000 -0.027 0.000 1.262 471 I HN 0.506 nan 8.210 nan 0.000 0.456 472 A N 1.234 124.098 122.820 0.075 0.000 2.486 472 A HA 0.681 5.001 4.320 0.000 0.000 0.300 472 A C 0.444 178.133 177.584 0.175 0.000 1.048 472 A CA -0.106 51.999 52.037 0.114 0.000 0.696 472 A CB 1.337 20.413 19.000 0.126 0.000 1.278 472 A HN 1.114 nan 8.150 nan 0.000 0.405 473 G N 0.246 109.135 108.800 0.149 0.000 2.422 473 G HA2 -0.080 3.880 3.960 0.000 0.000 0.218 473 G HA3 -0.080 3.880 3.960 0.000 0.000 0.218 473 G C 0.389 175.486 174.900 0.328 0.000 1.146 473 G CA 1.068 46.284 45.100 0.193 0.000 0.769 473 G HN 0.723 nan 8.290 nan 0.000 0.547 474 D N 0.659 121.182 120.400 0.204 0.000 2.325 474 D HA 0.176 4.816 4.640 0.000 0.000 0.251 474 D C -1.140 175.178 176.300 0.031 0.000 1.196 474 D CA -2.027 52.044 54.000 0.118 0.000 0.866 474 D CB 2.052 42.898 40.800 0.077 0.000 1.101 474 D HN 0.074 nan 8.370 nan 0.000 0.476 475 P HA -0.079 nan 4.420 nan 0.000 0.223 475 P C 1.003 178.238 177.300 -0.108 0.000 1.151 475 P CA 0.475 63.316 63.100 -0.430 0.000 0.787 475 P CB 0.317 31.506 31.700 -0.853 0.000 0.788 476 A N 0.515 123.294 122.820 -0.068 0.000 1.902 476 A HA -0.176 4.144 4.320 0.000 0.000 0.217 476 A C 2.168 179.797 177.584 0.075 0.000 1.181 476 A CA 1.457 53.486 52.037 -0.013 0.000 0.623 476 A CB -1.572 17.404 19.000 -0.039 0.000 0.818 476 A HN 0.149 nan 8.150 nan 0.000 0.443 477 L N 0.019 121.286 121.223 0.073 0.000 1.976 477 L HA -0.060 4.280 4.340 0.000 0.000 0.209 477 L C 2.656 179.647 176.870 0.202 0.000 1.071 477 L CA 2.555 57.466 54.840 0.118 0.000 0.746 477 L CB -1.519 40.611 42.059 0.118 0.000 0.890 477 L HN 0.355 nan 8.230 nan 0.000 0.432 478 A N -1.571 121.360 122.820 0.185 0.000 1.978 478 A HA -0.311 4.009 4.320 0.000 0.000 0.220 478 A C 2.301 180.025 177.584 0.233 0.000 1.170 478 A CA 1.707 53.872 52.037 0.213 0.000 0.636 478 A CB -1.311 17.773 19.000 0.139 0.000 0.810 478 A HN 0.659 nan 8.150 nan 0.000 0.448 479 Y N 1.129 121.450 120.300 0.034 0.000 2.384 479 Y HA -0.118 4.432 4.550 0.000 0.000 0.289 479 Y C 2.285 178.166 175.900 -0.032 0.000 1.152 479 Y CA 0.909 59.006 58.100 -0.005 0.000 1.258 479 Y CB -0.610 37.822 38.460 -0.046 0.000 0.979 479 Y HN 0.268 nan 8.280 nan 0.000 0.549 480 G N -1.275 107.510 108.800 -0.025 0.000 2.501 480 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 480 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 480 G C -0.297 174.205 174.900 -0.662 0.000 1.114 480 G CA 0.430 45.301 45.100 -0.382 0.000 0.757 480 G HN 0.372 nan 8.290 nan 0.000 0.559 481 Y N -0.529 119.666 120.300 -0.175 0.000 2.377 481 Y HA 0.710 5.260 4.550 0.000 0.000 0.339 481 Y C 0.430 176.219 175.900 -0.185 0.000 1.011 481 Y CA -0.647 57.350 58.100 -0.171 0.000 1.093 481 Y CB 1.824 40.179 38.460 -0.176 0.000 1.201 481 Y HN 0.194 nan 8.280 nan 0.000 0.455 482 A N 0.954 123.790 122.820 0.026 0.000 4.812 482 A HA 0.492 4.812 4.320 0.000 0.000 0.246 482 A C -1.197 176.450 177.584 0.105 0.000 0.986 482 A CA -0.914 51.141 52.037 0.030 0.000 0.616 482 A CB 0.210 19.164 19.000 -0.077 0.000 1.826 482 A HN 0.464 nan 8.150 nan 0.000 0.887 483 Q N 0.386 120.222 119.800 0.059 0.000 2.269 483 Q HA 0.354 4.694 4.340 0.000 0.000 0.300 483 Q C 0.717 176.670 176.000 -0.078 0.000 1.070 483 Q CA 1.861 57.656 55.803 -0.015 0.000 0.957 483 Q CB 0.379 29.099 28.738 -0.031 0.000 1.131 483 Q HN 0.831 nan 8.270 nan 0.000 0.377 484 D N 2.483 122.776 120.400 -0.178 0.000 2.388 484 D HA 0.096 4.736 4.640 0.000 0.000 0.208 484 D C 0.791 176.994 176.300 -0.162 0.000 1.035 484 D CA 0.700 54.616 54.000 -0.140 0.000 0.875 484 D CB -0.238 40.484 40.800 -0.130 0.000 0.984 484 D HN 0.737 nan 8.370 nan 0.000 0.508 485 Q N 0.276 119.934 119.800 -0.236 0.000 2.736 485 Q HA 0.505 4.845 4.340 0.000 0.000 0.234 485 Q C 1.290 177.225 176.000 -0.109 0.000 1.354 485 Q CA 0.766 56.461 55.803 -0.181 0.000 0.891 485 Q CB -1.548 27.057 28.738 -0.222 0.000 1.665 485 Q HN 0.828 nan 8.270 nan 0.000 0.563 486 E N 1.425 121.576 120.200 -0.083 0.000 2.396 486 E HA -0.105 4.246 4.350 0.000 0.000 0.200 486 E C -0.650 175.923 176.600 -0.043 0.000 1.023 486 E CA 1.544 57.909 56.400 -0.057 0.000 0.857 486 E CB -0.956 28.715 29.700 -0.049 0.000 0.775 486 E HN 0.738 nan 8.360 nan 0.000 0.525 487 P HA 0.031 nan 4.420 nan 0.000 0.216 487 P C 0.251 177.537 177.300 -0.024 0.000 1.154 487 P CA 0.378 63.460 63.100 -0.031 0.000 0.857 487 P CB 0.261 31.943 31.700 -0.030 0.000 0.787 491 G N 0.555 109.347 108.800 -0.014 0.000 2.196 491 G HA2 -0.322 3.638 3.960 0.000 0.000 0.268 491 G HA3 -0.322 3.638 3.960 0.000 0.000 0.268 491 G C 0.459 175.349 174.900 -0.017 0.000 0.975 491 G CA 0.734 45.824 45.100 -0.016 0.000 0.648 491 G HN 0.753 nan 8.290 nan 0.000 0.538 492 R N -0.260 120.231 120.500 -0.015 0.000 2.582 492 R HA 0.639 4.979 4.340 0.000 0.000 0.271 492 R C 0.178 176.466 176.300 -0.020 0.000 1.078 492 R CA -0.121 55.971 56.100 -0.013 0.000 1.127 492 R CB 0.677 30.973 30.300 -0.006 0.000 1.038 492 R HN 0.203 nan 8.270 nan 0.000 0.500 493 I N 2.410 122.970 120.570 -0.017 0.000 2.512 493 I HA 0.317 4.487 4.170 0.000 0.000 0.287 493 I C -0.009 176.103 176.117 -0.009 0.000 1.069 493 I CA -0.636 60.651 61.300 -0.022 0.000 1.056 493 I CB 1.936 39.918 38.000 -0.030 0.000 1.229 493 I HN 0.540 nan 8.210 nan 0.000 0.429 494 R N 3.763 124.263 120.500 0.000 0.000 2.549 494 R HA 0.383 4.723 4.340 0.000 0.000 0.267 494 R C 0.026 176.336 176.300 0.016 0.000 1.045 494 R CA -0.788 55.324 56.100 0.020 0.000 1.115 494 R CB 0.866 31.191 30.300 0.042 0.000 1.121 494 R HN 0.596 nan 8.270 nan 0.000 0.543 495 N N -0.020 118.694 118.700 0.023 0.000 2.524 495 N HA 0.201 4.941 4.740 0.000 0.000 0.283 495 N C -0.127 175.403 175.510 0.033 0.000 1.142 495 N CA -0.468 52.584 53.050 0.004 0.000 0.984 495 N CB 1.351 39.850 38.487 0.019 0.000 1.155 495 N HN 0.635 nan 8.380 nan 0.000 0.467 496 G N -0.446 108.357 108.800 0.005 0.000 2.849 496 G HA2 0.697 4.657 3.960 0.000 0.000 0.174 496 G HA3 0.697 4.657 3.960 0.000 0.000 0.174 496 G C -1.266 173.644 174.900 0.017 0.000 1.370 496 G CA -0.464 44.657 45.100 0.035 0.000 1.040 496 G HN 0.842 nan 8.290 nan 0.000 0.582 497 A N -1.190 121.617 122.820 -0.021 0.000 2.435 497 A HA 0.735 5.055 4.320 0.000 0.000 0.304 497 A C -1.072 176.512 177.584 0.000 0.000 1.064 497 A CA -0.517 51.522 52.037 0.005 0.000 0.727 497 A CB 1.402 20.388 19.000 -0.024 0.000 1.284 497 A HN 0.512 nan 8.150 nan 0.000 0.415 498 L N 1.876 123.149 121.223 0.083 0.000 2.307 498 L HA 0.598 4.938 4.340 0.000 0.000 0.282 498 L C -0.739 176.239 176.870 0.180 0.000 1.051 498 L CA -0.255 54.672 54.840 0.145 0.000 0.804 498 L CB 1.247 43.429 42.059 0.205 0.000 1.197 498 L HN 0.630 nan 8.230 nan 0.000 0.431 499 L N 3.365 124.718 121.223 0.217 0.000 2.354 499 L HA 0.616 4.956 4.340 0.000 0.000 0.264 499 L C -0.492 176.534 176.870 0.259 0.000 1.008 499 L CA -0.873 54.082 54.840 0.191 0.000 0.819 499 L CB 2.148 44.282 42.059 0.126 0.000 1.339 499 L HN 0.509 nan 8.230 nan 0.000 0.420 500 R N 0.923 121.554 120.500 0.220 0.000 2.346 500 R HA 0.638 4.978 4.340 0.000 0.000 0.311 500 R C -1.266 175.168 176.300 0.223 0.000 0.983 500 R CA -0.747 55.487 56.100 0.223 0.000 0.880 500 R CB 2.083 32.594 30.300 0.352 0.000 1.100 500 R HN 0.262 nan 8.270 nan 0.000 0.453 501 V N 4.270 124.203 119.914 0.032 0.000 2.384 501 V HA 0.356 4.476 4.120 0.000 0.000 0.287 501 V C -0.973 175.079 176.094 -0.071 0.000 1.020 501 V CA -0.800 61.528 62.300 0.047 0.000 0.850 501 V CB 0.885 32.733 31.823 0.041 0.000 0.987 501 V HN 0.583 nan 8.190 nan 0.000 0.436 502 Y N 3.386 123.706 120.300 0.033 0.000 2.468 502 Y HA 0.771 5.321 4.550 0.000 0.000 0.342 502 Y C 0.186 176.195 175.900 0.183 0.000 1.021 502 Y CA -0.945 57.220 58.100 0.107 0.000 1.079 502 Y CB 2.239 40.775 38.460 0.126 0.000 1.226 502 Y HN 0.548 nan 8.280 nan 0.000 0.460 503 V N -0.409 119.688 119.914 0.305 0.000 3.040 503 V HA 0.746 4.867 4.120 0.000 0.000 0.312 503 V C -3.082 172.985 176.094 -0.046 0.000 1.115 503 V CA -3.486 58.932 62.300 0.198 0.000 0.998 503 V CB 2.124 34.024 31.823 0.130 0.000 1.042 503 V HN 0.449 nan 8.190 nan 0.000 0.433 504 P HA 0.222 nan 4.420 nan 0.000 0.268 504 P C 0.486 177.629 177.300 -0.261 0.000 1.204 504 P CA 0.011 62.781 63.100 -0.551 0.000 0.768 504 P CB 0.491 31.950 31.700 -0.401 0.000 0.842 505 R N 2.603 122.971 120.500 -0.221 0.000 2.193 505 R HA -0.122 4.218 4.340 0.000 0.000 0.229 505 R C 1.403 177.627 176.300 -0.125 0.000 1.110 505 R CA 1.996 58.010 56.100 -0.143 0.000 0.988 505 R CB -0.314 29.926 30.300 -0.100 0.000 0.871 505 R HN 0.556 nan 8.270 nan 0.000 0.458 506 S N -0.648 114.980 115.700 -0.121 0.000 2.522 506 S HA -0.060 4.410 4.470 0.000 0.000 0.227 506 S C 1.715 176.282 174.600 -0.055 0.000 0.986 506 S CA 0.670 58.823 58.200 -0.079 0.000 0.929 506 S CB 0.281 63.440 63.200 -0.069 0.000 0.769 506 S HN 0.401 nan 8.310 nan 0.000 0.529 507 S N 1.657 117.324 115.700 -0.054 0.000 2.528 507 S HA 0.219 4.689 4.470 0.000 0.000 0.219 507 S C 1.652 176.290 174.600 0.063 0.000 0.985 507 S CA -0.101 58.114 58.200 0.026 0.000 0.914 507 S CB -0.824 62.425 63.200 0.082 0.000 0.776 507 S HN 0.494 nan 8.310 nan 0.000 0.526 508 L N 1.782 122.949 121.223 -0.094 0.000 2.137 508 L HA -0.037 4.303 4.340 0.000 0.000 0.213 508 L C -0.510 176.327 176.870 -0.055 0.000 1.085 508 L CA 1.221 55.940 54.840 -0.202 0.000 0.760 508 L CB -1.732 40.175 42.059 -0.253 0.000 0.893 508 L HN 0.361 nan 8.230 nan 0.000 0.434 509 P HA -0.050 nan 4.420 nan 0.000 0.242 509 P C 1.147 178.344 177.300 -0.171 0.000 1.197 509 P CA 1.199 64.256 63.100 -0.072 0.000 0.765 509 P CB 0.028 31.714 31.700 -0.023 0.000 0.936 510 G N -1.158 107.584 108.800 -0.098 0.000 3.233 510 G HA2 0.105 4.065 3.960 0.000 0.000 0.234 510 G HA3 0.105 4.065 3.960 0.000 0.000 0.234 510 G C -0.198 174.423 174.900 -0.466 0.000 1.137 510 G CA -0.131 44.871 45.100 -0.163 0.000 0.763 510 G HN 0.073 nan 8.290 nan 0.000 0.549 511 F N 1.210 120.721 119.950 -0.731 0.000 2.391 511 F HA 0.566 5.093 4.527 0.000 0.000 0.359 511 F C -0.255 175.048 175.800 -0.827 0.000 1.122 511 F CA -1.237 56.323 58.000 -0.734 0.000 1.120 511 F CB 0.784 39.260 39.000 -0.873 0.000 1.142 511 F HN -0.002 nan 8.300 nan 0.000 0.483 512 Y N 1.759 121.988 120.300 -0.117 0.000 2.567 512 Y HA 0.719 5.269 4.550 0.000 0.000 0.333 512 Y C -0.063 175.858 175.900 0.035 0.000 1.106 512 Y CA -1.278 56.819 58.100 -0.005 0.000 1.157 512 Y CB 1.607 40.050 38.460 -0.028 0.000 1.277 512 Y HN 0.372 nan 8.280 nan 0.000 0.490 513 R N 0.234 120.893 120.500 0.265 0.000 2.628 513 R HA 0.667 5.007 4.340 0.000 0.000 0.288 513 R C -1.351 175.040 176.300 0.152 0.000 0.980 513 R CA -0.309 55.917 56.100 0.209 0.000 0.891 513 R CB 1.905 32.346 30.300 0.234 0.000 1.188 513 R HN 0.768 nan 8.270 nan 0.000 0.450 514 T N 0.619 115.240 114.554 0.113 0.000 2.903 514 T HA 0.282 4.632 4.350 0.000 0.000 0.299 514 T C 0.487 175.225 174.700 0.064 0.000 1.093 514 T CA -0.278 61.871 62.100 0.081 0.000 1.002 514 T CB 1.390 70.302 68.868 0.073 0.000 1.127 514 T HN 0.667 nan 8.240 nan 0.000 0.488 515 S N 2.784 118.513 115.700 0.050 0.000 2.528 515 S HA 0.288 4.758 4.470 0.000 0.000 0.219 515 S C 0.906 175.522 174.600 0.026 0.000 0.985 515 S CA -0.261 57.962 58.200 0.037 0.000 0.914 515 S CB -0.489 62.730 63.200 0.032 0.000 0.776 515 S HN 0.595 nan 8.310 nan 0.000 0.526 516 L N 1.962 123.202 121.223 0.029 0.000 2.476 516 L HA 0.235 4.575 4.340 0.000 0.000 0.264 516 L C 0.327 177.194 176.870 -0.005 0.000 1.224 516 L CA -0.205 54.645 54.840 0.017 0.000 0.821 516 L CB 0.069 42.148 42.059 0.034 0.000 1.101 516 L HN 0.066 nan 8.230 nan 0.000 0.488 517 T N 2.632 117.167 114.554 -0.031 0.000 2.780 517 T HA 0.314 4.664 4.350 0.000 0.000 0.294 517 T C 0.069 174.667 174.700 -0.170 0.000 0.949 517 T CA -0.679 61.376 62.100 -0.075 0.000 1.074 517 T CB 0.625 69.451 68.868 -0.070 0.000 0.910 517 T HN 0.092 nan 8.240 nan 0.000 0.501 518 L N 2.523 123.613 121.223 -0.222 0.000 2.483 518 L HA 0.319 4.659 4.340 0.000 0.000 0.275 518 L C 1.336 177.724 176.870 -0.804 0.000 1.220 518 L CA 0.520 55.063 54.840 -0.495 0.000 0.833 518 L CB -0.747 41.147 42.059 -0.275 0.000 1.102 518 L HN 0.994 nan 8.230 nan 0.000 0.490 519 A N 1.414 123.101 122.820 -1.889 0.000 2.832 519 A HA 0.009 4.329 4.320 0.000 0.000 0.280 519 A C 0.450 177.546 177.584 -0.814 0.000 1.464 519 A CA 0.969 51.870 52.037 -1.893 0.000 0.804 519 A CB -2.083 16.414 19.000 -0.839 0.000 1.020 519 A HN 1.289 nan 8.150 nan 0.000 0.563 520 A N -1.440 121.050 122.820 -0.551 0.000 2.365 520 A HA 0.817 5.137 4.320 0.000 0.000 0.318 520 A C -0.975 176.650 177.584 0.069 0.000 1.091 520 A CA -1.325 50.619 52.037 -0.154 0.000 0.763 520 A CB 0.914 19.841 19.000 -0.123 0.000 1.248 520 A HN 0.070 nan 8.150 nan 0.000 0.442 521 P HA -0.156 nan 4.420 nan 0.000 0.216 521 P C 1.805 179.202 177.300 0.161 0.000 1.157 521 P CA 2.663 65.870 63.100 0.180 0.000 0.880 521 P CB 0.263 32.025 31.700 0.104 0.000 0.791 522 E N -0.294 119.967 120.200 0.102 0.000 2.110 522 E HA -0.154 4.196 4.350 0.000 0.000 0.193 522 E C 2.086 178.749 176.600 0.105 0.000 0.988 522 E CA 1.583 58.029 56.400 0.077 0.000 0.804 522 E CB -1.732 27.994 29.700 0.044 0.000 0.745 522 E HN 0.310 nan 8.360 nan 0.000 0.458 523 A N 0.452 123.361 122.820 0.148 0.000 2.121 523 A HA 0.376 4.696 4.320 0.000 0.000 0.218 523 A C 2.701 180.461 177.584 0.294 0.000 1.154 523 A CA 1.676 53.832 52.037 0.197 0.000 0.679 523 A CB -0.510 18.590 19.000 0.167 0.000 0.795 523 A HN 0.866 nan 8.150 nan 0.000 0.458 524 A N -0.016 122.991 122.820 0.311 0.000 1.851 524 A HA 0.059 4.379 4.320 0.000 0.000 0.216 524 A C 2.435 180.013 177.584 -0.011 0.000 1.195 524 A CA 1.960 54.072 52.037 0.124 0.000 0.622 524 A CB -1.504 17.541 19.000 0.075 0.000 0.831 524 A HN 0.764 nan 8.150 nan 0.000 0.444 525 G N -0.654 108.148 108.800 0.002 0.000 2.432 525 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 525 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 525 G C 1.433 176.306 174.900 -0.044 0.000 1.135 525 G CA 1.504 46.583 45.100 -0.035 0.000 0.767 525 G HN 0.627 nan 8.290 nan 0.000 0.550 526 E N 0.447 120.641 120.200 -0.009 0.000 2.028 526 E HA -0.092 4.258 4.350 0.000 0.000 0.191 526 E C 2.576 179.144 176.600 -0.054 0.000 0.988 526 E CA 1.256 57.647 56.400 -0.015 0.000 0.799 526 E CB -0.543 29.171 29.700 0.023 0.000 0.755 526 E HN 0.162 nan 8.360 nan 0.000 0.447 527 V N 1.429 121.321 119.914 -0.036 0.000 2.343 527 V HA -0.240 3.880 4.120 0.000 0.000 0.247 527 V C 2.190 178.143 176.094 -0.234 0.000 1.051 527 V CA 2.283 64.523 62.300 -0.100 0.000 1.036 527 V CB -0.621 31.192 31.823 -0.017 0.000 0.654 527 V HN 0.340 nan 8.190 nan 0.000 0.451 528 E N -0.312 119.746 120.200 -0.237 0.000 2.204 528 E HA -0.231 4.119 4.350 0.000 0.000 0.195 528 E C 2.380 178.828 176.600 -0.253 0.000 0.990 528 E CA 0.860 57.085 56.400 -0.292 0.000 0.821 528 E CB -0.137 29.426 29.700 -0.228 0.000 0.750 528 E HN 0.468 nan 8.360 nan 0.000 0.477 529 R N 0.534 120.920 120.500 -0.189 0.000 2.161 529 R HA 0.007 4.347 4.340 0.000 0.000 0.213 529 R C 2.238 178.411 176.300 -0.212 0.000 1.055 529 R CA 0.284 56.289 56.100 -0.158 0.000 0.996 529 R CB 0.146 30.386 30.300 -0.099 0.000 0.901 529 R HN 0.138 nan 8.270 nan 0.000 0.456 530 L N 0.053 121.106 121.223 -0.285 0.000 2.023 530 L HA -0.124 4.216 4.340 0.000 0.000 0.205 530 L C 2.098 178.462 176.870 -0.844 0.000 1.073 530 L CA 0.829 55.392 54.840 -0.462 0.000 0.745 530 L CB -0.267 41.540 42.059 -0.420 0.000 0.900 530 L HN 0.137 nan 8.230 nan 0.000 0.435 531 I N 0.131 120.245 120.570 -0.760 0.000 2.567 531 I HA -0.130 4.040 4.170 0.000 0.000 0.257 531 I C 1.646 177.565 176.117 -0.329 0.000 1.184 531 I CA 1.255 62.161 61.300 -0.657 0.000 1.451 531 I CB -0.600 37.082 38.000 -0.529 0.000 1.089 531 I HN 0.446 nan 8.210 nan 0.000 0.441 532 G N 0.121 108.750 108.800 -0.285 0.000 2.143 532 G HA2 -0.279 3.681 3.960 0.000 0.000 0.249 532 G HA3 -0.279 3.681 3.960 0.000 0.000 0.249 532 G C 0.278 175.179 174.900 0.002 0.000 0.981 532 G CA 0.450 45.493 45.100 -0.094 0.000 0.665 532 G HN 0.786 nan 8.290 nan 0.000 0.528 533 H N -3.588 115.419 119.070 -0.105 0.000 2.950 533 H HA 0.668 5.224 4.556 0.000 0.000 0.307 533 H C -3.348 171.918 175.328 -0.103 0.000 1.403 533 H CA -1.607 54.391 56.048 -0.085 0.000 1.145 533 H CB 0.054 29.775 29.762 -0.068 0.000 1.844 533 H HN 0.109 nan 8.280 nan 0.000 0.515 534 P HA 0.096 nan 4.420 nan 0.000 0.272 534 P C -0.059 177.176 177.300 -0.109 0.000 1.223 534 P CA -0.361 62.681 63.100 -0.097 0.000 0.784 534 P CB 0.650 32.335 31.700 -0.025 0.000 0.923 535 L N 3.817 124.907 121.223 -0.222 0.000 2.473 535 L HA 0.218 4.558 4.340 0.000 0.000 0.268 535 L C -1.509 175.299 176.870 -0.104 0.000 1.215 535 L CA -1.468 53.227 54.840 -0.240 0.000 0.823 535 L CB -0.239 41.559 42.059 -0.435 0.000 1.099 535 L HN 0.336 nan 8.230 nan 0.000 0.483 536 P HA 0.117 nan 4.420 nan 0.000 0.276 536 P C -0.760 176.571 177.300 0.052 0.000 1.261 536 P CA -0.766 62.296 63.100 -0.064 0.000 0.800 536 P CB 0.662 32.359 31.700 -0.005 0.000 1.066 537 L N 1.396 122.619 121.223 -0.001 0.000 2.506 537 L HA 0.045 4.385 4.340 0.000 0.000 0.281 537 L C 1.770 178.686 176.870 0.076 0.000 1.228 537 L CA 1.054 55.921 54.840 0.044 0.000 0.850 537 L CB -0.803 41.214 42.059 -0.069 0.000 1.110 537 L HN 0.556 nan 8.230 nan 0.000 0.496 538 R N 2.123 122.665 120.500 0.070 0.000 2.271 538 R HA 0.410 4.750 4.340 0.000 0.000 0.117 538 R C 0.292 176.583 176.300 -0.015 0.000 1.644 538 R CA -0.722 55.373 56.100 -0.009 0.000 1.414 538 R CB -0.220 29.996 30.300 -0.140 0.000 1.196 538 R HN 0.329 nan 8.270 nan 0.000 0.447 539 L N 2.803 124.010 121.223 -0.027 0.000 2.939 539 L HA 0.157 4.498 4.340 0.000 0.000 0.239 539 L C -1.085 175.773 176.870 -0.021 0.000 1.325 539 L CA -0.027 54.801 54.840 -0.020 0.000 1.170 539 L CB -0.977 41.075 42.059 -0.011 0.000 1.538 539 L HN 0.429 nan 8.230 nan 0.000 0.452 540 D N -0.630 119.743 120.400 -0.045 0.000 2.566 540 D HA 0.817 5.457 4.640 0.000 0.000 0.254 540 D C -0.614 175.498 176.300 -0.313 0.000 1.090 540 D CA -0.663 53.282 54.000 -0.092 0.000 1.034 540 D CB 1.588 42.459 40.800 0.118 0.000 1.434 540 D HN 0.007 nan 8.370 nan 0.000 0.509 541 A N -0.263 122.262 122.820 -0.491 0.000 2.539 541 A HA 0.730 5.050 4.320 0.000 0.000 0.296 541 A C -1.770 175.578 177.584 -0.392 0.000 1.073 541 A CA -0.644 50.997 52.037 -0.660 0.000 0.700 541 A CB 1.308 19.453 19.000 -1.424 0.000 1.296 541 A HN 0.556 nan 8.150 nan 0.000 0.405 542 I N 0.405 120.813 120.570 -0.269 0.000 2.582 542 I HA 0.667 4.837 4.170 0.000 0.000 0.292 542 I C -0.658 175.414 176.117 -0.076 0.000 1.066 542 I CA 0.302 61.548 61.300 -0.089 0.000 1.053 542 I CB 2.477 40.484 38.000 0.013 0.000 1.241 542 I HN 0.567 nan 8.210 nan 0.000 0.421 543 T N 5.638 120.204 114.554 0.019 0.000 2.792 543 T HA 0.885 5.235 4.350 0.000 0.000 0.280 543 T C -0.274 174.482 174.700 0.092 0.000 0.990 543 T CA -0.558 61.591 62.100 0.082 0.000 0.960 543 T CB 1.354 70.357 68.868 0.224 0.000 0.939 543 T HN 0.933 nan 8.240 nan 0.000 0.439 544 G N 3.291 112.129 108.800 0.064 0.000 2.576 544 G HA2 0.695 4.655 3.960 0.000 0.000 0.290 544 G HA3 0.695 4.655 3.960 0.000 0.000 0.290 544 G C -3.227 171.694 174.900 0.034 0.000 1.442 544 G CA -1.165 43.964 45.100 0.050 0.000 0.792 544 G HN 0.442 nan 8.290 nan 0.000 0.491 552 L N 3.290 124.545 121.223 0.054 0.000 2.331 552 L HA 0.301 4.641 4.340 0.000 0.000 0.278 552 L C 0.403 177.320 176.870 0.079 0.000 1.106 552 L CA 0.189 55.069 54.840 0.066 0.000 0.824 552 L CB 0.754 42.858 42.059 0.075 0.000 1.142 552 L HN 0.651 nan 8.230 nan 0.000 0.443 553 E N 1.727 121.972 120.200 0.075 0.000 2.336 553 E HA 0.652 5.002 4.350 0.000 0.000 0.267 553 E C -1.283 175.341 176.600 0.039 0.000 0.906 553 E CA -0.897 55.551 56.400 0.080 0.000 0.781 553 E CB 2.166 31.937 29.700 0.119 0.000 1.261 553 E HN 0.288 nan 8.360 nan 0.000 0.436 554 T N 1.857 116.408 114.554 -0.005 0.000 2.863 554 T HA 0.513 4.863 4.350 0.000 0.000 0.285 554 T C -0.435 174.096 174.700 -0.283 0.000 1.009 554 T CA -0.618 61.422 62.100 -0.101 0.000 0.989 554 T CB 0.634 69.481 68.868 -0.037 0.000 1.004 554 T HN 0.382 nan 8.240 nan 0.000 0.455 555 I N 3.321 123.640 120.570 -0.418 0.000 2.465 555 I HA 0.482 4.652 4.170 0.000 0.000 0.291 555 I C -0.723 175.120 176.117 -0.456 0.000 1.014 555 I CA -1.018 59.895 61.300 -0.645 0.000 1.093 555 I CB 1.708 39.267 38.000 -0.734 0.000 1.267 555 I HN 0.295 nan 8.210 nan 0.000 0.431 556 L N 4.755 125.723 121.223 -0.424 0.000 2.307 556 L HA 0.565 4.905 4.340 0.000 0.000 0.284 556 L C 0.863 177.504 176.870 -0.380 0.000 1.023 556 L CA -0.719 53.896 54.840 -0.376 0.000 0.810 556 L CB 1.518 43.425 42.059 -0.255 0.000 1.231 556 L HN 0.725 nan 8.230 nan 0.000 0.423 557 G N 0.924 109.557 108.800 -0.277 0.000 2.484 557 G HA2 -0.048 3.912 3.960 0.000 0.000 0.235 557 G HA3 -0.048 3.912 3.960 0.000 0.000 0.235 557 G C 0.319 175.137 174.900 -0.137 0.000 1.282 557 G CA -0.163 44.831 45.100 -0.176 0.000 0.857 557 G HN 0.861 nan 8.290 nan 0.000 0.571 558 W N 1.574 122.856 121.300 -0.031 0.000 2.321 558 W HA -0.042 4.618 4.660 -0.000 0.000 0.306 558 W C -0.205 176.277 176.519 -0.061 0.000 1.217 558 W CA 1.182 58.503 57.345 -0.041 0.000 1.257 558 W CB -0.594 28.854 29.460 -0.020 0.000 1.145 558 W HN 0.507 nan 8.180 nan 0.000 0.509 559 P HA -0.200 nan 4.420 nan 0.000 0.218 559 P C 1.627 178.960 177.300 0.055 0.000 1.148 559 P CA 1.321 64.476 63.100 0.092 0.000 0.822 559 P CB -0.162 31.565 31.700 0.046 0.000 0.784 560 L N -0.579 120.656 121.223 0.019 0.000 2.068 560 L HA 0.095 4.435 4.340 0.000 0.000 0.204 560 L C 2.223 179.082 176.870 -0.018 0.000 1.076 560 L CA 1.722 56.557 54.840 -0.009 0.000 0.753 560 L CB -1.573 40.447 42.059 -0.065 0.000 0.910 560 L HN -0.152 nan 8.230 nan 0.000 0.439 561 A N -0.449 122.333 122.820 -0.063 0.000 1.892 561 A HA -0.268 4.052 4.320 0.000 0.000 0.218 561 A C 2.095 179.615 177.584 -0.106 0.000 1.188 561 A CA 2.073 54.015 52.037 -0.159 0.000 0.631 561 A CB -0.782 18.016 19.000 -0.337 0.000 0.822 561 A HN 0.639 nan 8.150 nan 0.000 0.447 562 E N -0.870 119.356 120.200 0.043 0.000 2.409 562 E HA -0.110 4.240 4.350 0.000 0.000 0.198 562 E C 1.263 177.864 176.600 0.001 0.000 1.024 562 E CA 0.576 56.988 56.400 0.020 0.000 0.861 562 E CB -0.071 29.662 29.700 0.055 0.000 0.788 562 E HN 0.543 nan 8.360 nan 0.000 0.521 563 R N 0.865 121.376 120.500 0.018 0.000 2.546 563 R HA 0.072 4.412 4.340 0.000 0.000 0.320 563 R C 0.394 176.746 176.300 0.087 0.000 1.021 563 R CA -0.004 56.129 56.100 0.054 0.000 1.088 563 R CB 0.717 31.059 30.300 0.070 0.000 1.278 563 R HN 0.069 nan 8.270 nan 0.000 0.557 564 T N -2.350 112.218 114.554 0.024 0.000 2.847 564 T HA 0.425 4.775 4.350 0.000 0.000 0.279 564 T C 0.325 174.966 174.700 -0.098 0.000 0.984 564 T CA -0.573 61.554 62.100 0.046 0.000 0.988 564 T CB 1.963 70.826 68.868 -0.008 0.000 1.040 564 T HN -0.230 nan 8.240 nan 0.000 0.528 565 V N 1.528 121.319 119.914 -0.205 0.000 2.409 565 V HA 0.487 4.607 4.120 0.000 0.000 0.291 565 V C -0.393 175.563 176.094 -0.230 0.000 1.020 565 V CA -0.768 61.209 62.300 -0.539 0.000 0.848 565 V CB 1.484 32.554 31.823 -1.254 0.000 0.990 565 V HN 0.834 nan 8.190 nan 0.000 0.430 566 V N 7.052 126.858 119.914 -0.181 0.000 2.384 566 V HA 0.589 4.709 4.120 0.000 0.000 0.287 566 V C -0.178 175.879 176.094 -0.061 0.000 1.020 566 V CA -0.393 61.887 62.300 -0.034 0.000 0.850 566 V CB 1.554 33.358 31.823 -0.031 0.000 0.987 566 V HN 0.812 nan 8.190 nan 0.000 0.436 567 I N 3.280 123.861 120.570 0.019 0.000 2.892 567 I HA 0.762 4.932 4.170 0.000 0.000 0.306 567 I C -2.840 173.213 176.117 -0.108 0.000 1.078 567 I CA -3.003 58.260 61.300 -0.062 0.000 1.032 567 I CB 2.301 40.343 38.000 0.070 0.000 1.229 567 I HN 0.313 nan 8.210 nan 0.000 0.435 568 P HA 0.068 nan 4.420 nan 0.000 0.269 568 P C -0.614 176.595 177.300 -0.151 0.000 1.215 568 P CA -0.033 62.771 63.100 -0.493 0.000 0.780 568 P CB 0.738 31.686 31.700 -1.254 0.000 0.898 569 S N 1.035 116.786 115.700 0.085 0.000 2.687 569 S HA 0.555 5.025 4.470 0.000 0.000 0.283 569 S C 0.937 175.768 174.600 0.385 0.000 1.170 569 S CA -0.106 58.287 58.200 0.321 0.000 1.008 569 S CB 0.509 63.950 63.200 0.401 0.000 1.026 569 S HN 0.378 nan 8.310 nan 0.000 0.541 570 A N 2.905 125.979 122.820 0.424 0.000 2.267 570 A HA 0.404 4.724 4.320 0.000 0.000 0.213 570 A C 0.580 178.308 177.584 0.240 0.000 1.192 570 A CA -0.133 52.132 52.037 0.381 0.000 0.851 570 A CB -0.358 18.803 19.000 0.269 0.000 0.881 570 A HN 0.769 nan 8.150 nan 0.000 0.494 571 I N 3.167 123.865 120.570 0.213 0.000 2.436 571 I HA 0.156 4.326 4.170 0.000 0.000 0.289 571 I C -1.973 174.247 176.117 0.171 0.000 1.083 571 I CA -1.595 59.790 61.300 0.142 0.000 1.372 571 I CB 1.029 39.083 38.000 0.091 0.000 1.408 571 I HN 0.189 nan 8.210 nan 0.000 0.516 572 P HA 0.213 nan 4.420 nan 0.000 0.279 572 P C -0.621 176.809 177.300 0.218 0.000 1.252 572 P CA -0.354 62.849 63.100 0.172 0.000 0.811 572 P CB 1.158 32.941 31.700 0.138 0.000 1.035 573 T N -1.605 113.081 114.554 0.221 0.000 2.907 573 T HA 0.353 4.703 4.350 0.000 0.000 0.284 573 T C -0.285 174.533 174.700 0.197 0.000 1.004 573 T CA -0.650 61.610 62.100 0.265 0.000 1.063 573 T CB 0.933 69.866 68.868 0.109 0.000 0.992 573 T HN 0.274 nan 8.240 nan 0.000 0.483 574 D N 1.561 122.102 120.400 0.236 0.000 2.192 574 D HA 0.402 5.042 4.640 0.000 0.000 0.246 574 D C -1.826 174.538 176.300 0.107 0.000 1.042 574 D CA -2.447 51.645 54.000 0.153 0.000 0.847 574 D CB 2.245 43.140 40.800 0.160 0.000 1.186 574 D HN 0.184 nan 8.370 nan 0.000 0.461 575 P HA 0.063 nan 4.420 nan 0.000 0.222 575 P C 0.933 178.260 177.300 0.044 0.000 1.157 575 P CA 0.790 63.920 63.100 0.051 0.000 0.816 575 P CB 0.396 32.124 31.700 0.047 0.000 0.813 576 R N -0.120 120.409 120.500 0.047 0.000 2.328 576 R HA 0.084 4.425 4.340 0.000 0.000 0.200 576 R C 1.463 177.788 176.300 0.042 0.000 0.983 576 R CA 0.849 56.971 56.100 0.037 0.000 1.062 576 R CB -1.715 28.604 30.300 0.031 0.000 0.956 576 R HN 0.197 nan 8.270 nan 0.000 0.479 577 N N -0.676 118.061 118.700 0.062 0.000 2.683 577 N HA 0.169 4.909 4.740 0.000 0.000 0.220 577 N C -0.615 174.934 175.510 0.065 0.000 1.163 577 N CA 1.413 54.512 53.050 0.082 0.000 1.149 577 N CB 1.090 39.662 38.487 0.142 0.000 1.495 577 N HN 0.285 nan 8.380 nan 0.000 0.550 578 V N 0.392 120.350 119.914 0.073 0.000 3.730 578 V HA 0.058 4.178 4.120 0.000 0.000 0.415 578 V C -0.071 175.988 176.094 -0.058 0.000 0.656 578 V CA 0.142 62.437 62.300 -0.008 0.000 1.836 578 V CB -1.807 30.007 31.823 -0.015 0.000 2.281 578 V HN 0.965 nan 8.190 nan 0.000 0.487 579 G N 1.640 110.330 108.800 -0.183 0.000 2.686 579 G HA2 0.430 4.390 3.960 0.000 0.000 0.211 579 G HA3 0.430 4.390 3.960 0.000 0.000 0.211 579 G C 1.074 175.947 174.900 -0.045 0.000 0.829 579 G CA 0.815 45.764 45.100 -0.250 0.000 0.993 579 G HN 2.845 nan 8.290 nan 0.000 0.330 580 G N 1.621 110.522 108.800 0.168 0.000 2.530 580 G HA2 0.288 4.248 3.960 0.000 0.000 0.081 580 G HA3 0.288 4.248 3.960 0.000 0.000 0.081 580 G C -0.552 174.466 174.900 0.196 0.000 1.062 580 G CA 0.103 45.291 45.100 0.146 0.000 1.108 580 G HN 0.700 nan 8.290 nan 0.000 0.466 581 D N 2.769 123.213 120.400 0.073 0.000 2.422 581 D HA 0.129 4.769 4.640 0.000 0.000 0.263 581 D C 0.633 176.848 176.300 -0.141 0.000 1.334 581 D CA 0.155 54.143 54.000 -0.020 0.000 1.105 581 D CB 0.379 41.167 40.800 -0.021 0.000 1.107 581 D HN 0.345 nan 8.370 nan 0.000 0.522 582 L N 2.558 123.591 121.223 -0.317 0.000 2.462 582 L HA 0.046 4.386 4.340 0.000 0.000 0.272 582 L C 0.212 176.860 176.870 -0.370 0.000 1.166 582 L CA 0.038 54.454 54.840 -0.707 0.000 0.880 582 L CB 0.822 42.398 42.059 -0.806 0.000 1.142 582 L HN 0.124 nan 8.230 nan 0.000 0.473 583 D N 7.721 127.923 120.400 -0.329 0.000 2.348 583 D HA 0.143 4.783 4.640 0.000 0.000 0.259 583 D C -1.620 174.589 176.300 -0.152 0.000 1.296 583 D CA -1.809 52.084 54.000 -0.178 0.000 0.931 583 D CB 1.279 42.005 40.800 -0.122 0.000 1.067 583 D HN 0.386 nan 8.370 nan 0.000 0.503 584 P HA -0.179 nan 4.420 nan 0.000 0.217 584 P C 1.073 178.332 177.300 -0.067 0.000 1.148 584 P CA 1.203 64.249 63.100 -0.091 0.000 0.834 584 P CB 0.100 31.760 31.700 -0.067 0.000 0.783 585 S N -1.660 114.005 115.700 -0.058 0.000 2.607 585 S HA -0.021 4.449 4.470 0.000 0.000 0.224 585 S C 1.633 176.212 174.600 -0.035 0.000 0.969 585 S CA 0.821 58.997 58.200 -0.039 0.000 0.927 585 S CB -1.136 62.046 63.200 -0.030 0.000 0.772 585 S HN 0.222 nan 8.310 nan 0.000 0.533 586 S N 0.604 116.274 115.700 -0.049 0.000 2.535 586 S HA 0.363 4.833 4.470 0.000 0.000 0.214 586 S C 0.423 175.012 174.600 -0.018 0.000 0.980 586 S CA -0.593 57.588 58.200 -0.031 0.000 0.907 586 S CB -0.586 62.589 63.200 -0.041 0.000 0.790 586 S HN 0.534 nan 8.310 nan 0.000 0.510 587 I N 3.597 124.147 120.570 -0.033 0.000 2.363 587 I HA 0.286 4.456 4.170 0.000 0.000 0.292 587 I C -2.481 173.636 176.117 -0.000 0.000 1.075 587 I CA -2.298 58.992 61.300 -0.016 0.000 1.333 587 I CB 0.584 38.562 38.000 -0.036 0.000 1.415 587 I HN -0.014 nan 8.210 nan 0.000 0.502 588 P HA -0.028 nan 4.420 nan 0.000 0.266 588 P C 0.183 177.483 177.300 0.000 0.000 1.195 588 P CA 0.043 63.151 63.100 0.012 0.000 0.768 588 P CB 0.748 32.463 31.700 0.025 0.000 0.838 589 D N 1.840 122.235 120.400 -0.008 0.000 2.277 589 D HA -0.093 4.547 4.640 0.000 0.000 0.208 589 D C 1.408 177.695 176.300 -0.023 0.000 0.962 589 D CA 1.147 55.139 54.000 -0.014 0.000 0.865 589 D CB 0.059 40.851 40.800 -0.013 0.000 0.939 589 D HN 0.219 nan 8.370 nan 0.000 0.510 590 K N 0.125 120.511 120.400 -0.024 0.000 2.032 590 K HA -0.180 4.140 4.320 0.000 0.000 0.209 590 K C 2.018 178.584 176.600 -0.057 0.000 1.048 590 K CA 1.310 57.575 56.287 -0.036 0.000 0.927 590 K CB -0.059 32.421 32.500 -0.034 0.000 0.712 590 K HN 0.245 nan 8.250 nan 0.000 0.441 591 E N 0.668 120.842 120.200 -0.043 0.000 2.152 591 E HA -0.223 4.127 4.350 0.000 0.000 0.192 591 E C 2.050 178.601 176.600 -0.081 0.000 0.983 591 E CA 0.814 57.175 56.400 -0.065 0.000 0.818 591 E CB 0.179 29.886 29.700 0.011 0.000 0.758 591 E HN 0.120 nan 8.360 nan 0.000 0.467 592 Q N 0.304 120.081 119.800 -0.038 0.000 2.170 592 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 592 Q C 1.666 177.635 176.000 -0.051 0.000 0.976 592 Q CA 1.702 57.490 55.803 -0.026 0.000 0.858 592 Q CB -0.236 28.495 28.738 -0.011 0.000 0.907 592 Q HN 0.342 nan 8.270 nan 0.000 0.433 593 A N -0.941 121.841 122.820 -0.064 0.000 2.238 593 A HA 0.105 4.425 4.320 0.000 0.000 0.208 593 A C 1.514 179.036 177.584 -0.103 0.000 1.177 593 A CA 0.384 52.384 52.037 -0.062 0.000 0.804 593 A CB -0.180 18.795 19.000 -0.042 0.000 0.823 593 A HN 0.441 nan 8.150 nan 0.000 0.482 594 I N -1.243 119.206 120.570 -0.202 0.000 4.181 594 I HA 0.019 4.189 4.170 0.000 0.000 0.331 594 I C 0.709 176.549 176.117 -0.461 0.000 1.312 594 I CA 0.326 61.397 61.300 -0.383 0.000 1.146 594 I CB 0.631 38.273 38.000 -0.596 0.000 1.074 594 I HN 0.097 nan 8.210 nan 0.000 0.402 595 S N 1.831 117.310 115.700 -0.368 0.000 2.602 595 S HA 0.413 4.883 4.470 0.000 0.000 0.246 595 S C 0.617 175.255 174.600 0.064 0.000 1.009 595 S CA -0.337 57.611 58.200 -0.420 0.000 1.052 595 S CB -0.063 62.981 63.200 -0.260 0.000 0.778 595 S HN 0.269 nan 8.310 nan 0.000 0.455 596 A N 1.912 124.772 122.820 0.067 0.000 2.354 596 A HA 0.611 4.931 4.320 0.000 0.000 0.269 596 A C -0.109 177.578 177.584 0.172 0.000 1.109 596 A CA -0.302 51.800 52.037 0.108 0.000 0.800 596 A CB 0.203 19.232 19.000 0.047 0.000 1.045 596 A HN 0.306 nan 8.150 nan 0.000 0.489 597 L N 2.107 123.386 121.223 0.093 0.000 2.375 597 L HA 0.573 4.913 4.340 0.000 0.000 0.268 597 L C -1.815 174.978 176.870 -0.128 0.000 1.058 597 L CA -1.724 53.118 54.840 0.003 0.000 0.803 597 L CB 0.027 42.065 42.059 -0.035 0.000 1.212 597 L HN 0.521 nan 8.230 nan 0.000 0.451 598 P HA 0.438 nan 4.420 nan 0.000 0.279 598 P C -0.781 176.143 177.300 -0.628 0.000 1.276 598 P CA -0.409 62.525 63.100 -0.277 0.000 0.801 598 P CB 0.341 31.953 31.700 -0.147 0.000 1.127 599 D N -0.763 119.381 120.400 -0.427 0.000 2.253 599 D HA 0.524 5.164 4.640 0.000 0.000 0.249 599 D C -0.767 175.376 176.300 -0.262 0.000 1.049 599 D CA -0.153 53.590 54.000 -0.428 0.000 0.929 599 D CB 0.280 40.975 40.800 -0.174 0.000 1.176 599 D HN 0.309 nan 8.370 nan 0.000 0.437 600 Y N 0.000 120.295 120.300 -0.009 0.000 2.660 600 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 600 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 600 Y CB 0.000 38.490 38.460 0.050 0.000 1.050 600 Y HN 0.000 nan 8.280 nan 0.000 0.758