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 3b6w_1_D DATA FIRST_RESID 393 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXGTP IESAEDLSKQ DATA SEQUENCE TEIAYGTLDS GSTKEFFRRS KIAVFDKMWT YMRSAEPSVF VRTSAEGVAR DATA SEQUENCE VRKSKGKYAY LLESTMNEYI EQRKPcDTMK VGGNLDSKGY GIATPKGSSL DATA SEQUENCE GNAVNLAVLK LNEQGLLDKL KNKWWYDKGE c 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 393 K HA 0.000 nan 4.320 nan 0.000 0.191 393 K C 0.000 176.612 176.600 0.020 0.000 0.988 393 K CA 0.000 56.293 56.287 0.009 0.000 0.838 393 K CB 0.000 32.508 32.500 0.013 0.000 1.064 394 T N 1.806 116.374 114.554 0.023 0.000 2.834 394 T HA 0.138 4.443 4.350 -0.075 0.000 0.298 394 T C 0.503 175.213 174.700 0.017 0.000 0.966 394 T CA -0.086 62.041 62.100 0.044 0.000 1.141 394 T CB 1.172 70.060 68.868 0.032 0.000 0.905 394 T HN 0.008 nan 8.240 nan 0.000 0.535 395 V N 5.266 125.194 119.914 0.022 0.000 2.508 395 V HA 0.099 4.174 4.120 -0.075 0.000 0.281 395 V C 0.482 176.570 176.094 -0.011 0.000 1.041 395 V CA -0.458 61.780 62.300 -0.103 0.000 1.016 395 V CB 0.927 32.494 31.823 -0.427 0.000 0.984 395 V HN 0.642 nan 8.190 nan 0.000 0.478 396 V N 6.734 126.620 119.914 -0.047 0.000 2.389 396 V HA 0.205 4.279 4.120 -0.075 0.000 0.264 396 V C 0.151 176.225 176.094 -0.034 0.000 1.049 396 V CA -0.294 61.996 62.300 -0.016 0.000 0.932 396 V CB 1.326 33.133 31.823 -0.026 0.000 1.011 396 V HN 0.619 nan 8.190 nan 0.000 0.475 397 V N 4.432 124.352 119.914 0.010 0.000 2.383 397 V HA 0.301 4.375 4.120 -0.075 0.000 0.275 397 V C 0.543 176.606 176.094 -0.052 0.000 1.036 397 V CA -0.195 62.092 62.300 -0.022 0.000 0.889 397 V CB 1.574 33.412 31.823 0.026 0.000 0.985 397 V HN 0.896 nan 8.190 nan 0.000 0.459 398 T N 4.000 118.508 114.554 -0.077 0.000 2.845 398 T HA 0.561 4.866 4.350 -0.075 0.000 0.288 398 T C -0.154 174.476 174.700 -0.117 0.000 0.980 398 T CA 0.154 62.199 62.100 -0.092 0.000 1.071 398 T CB 1.117 69.936 68.868 -0.082 0.000 0.941 398 T HN 0.936 nan 8.240 nan 0.000 0.487 399 T N 3.431 117.895 114.554 -0.151 0.000 2.731 399 T HA 0.679 4.984 4.350 -0.075 0.000 0.300 399 T C -1.731 172.843 174.700 -0.209 0.000 1.283 399 T CA -0.657 61.337 62.100 -0.177 0.000 1.005 399 T CB 1.187 69.945 68.868 -0.185 0.000 1.420 399 T HN 0.659 nan 8.240 nan 0.000 0.503 400 I N 1.669 122.103 120.570 -0.226 0.000 2.647 400 I HA 0.549 4.674 4.170 -0.075 0.000 0.295 400 I C -1.275 174.740 176.117 -0.170 0.000 1.078 400 I CA -1.117 60.033 61.300 -0.250 0.000 1.048 400 I CB 1.692 39.420 38.000 -0.454 0.000 1.239 400 I HN 0.465 nan 8.210 nan 0.000 0.421 401 L N 6.068 127.216 121.223 -0.124 0.000 2.462 401 L HA 0.303 4.598 4.340 -0.075 0.000 0.283 401 L C -0.456 176.402 176.870 -0.021 0.000 1.166 401 L CA 0.546 55.350 54.840 -0.059 0.000 0.964 401 L CB -0.932 41.108 42.059 -0.031 0.000 1.294 401 L HN 0.473 nan 8.230 nan 0.000 0.449 402 E N 1.346 121.553 120.200 0.013 0.000 2.302 402 E HA 0.366 4.671 4.350 -0.075 0.000 0.263 402 E C -0.896 175.752 176.600 0.081 0.000 0.897 402 E CA -0.210 56.252 56.400 0.102 0.000 0.809 402 E CB 1.120 30.925 29.700 0.176 0.000 1.270 402 E HN 0.383 nan 8.360 nan 0.000 0.410 403 S N 5.471 121.139 115.700 -0.053 0.000 2.564 403 S HA 0.233 4.658 4.470 -0.075 0.000 0.278 403 S C -1.853 172.232 174.600 -0.859 0.000 1.333 403 S CA -0.821 57.187 58.200 -0.320 0.000 1.048 403 S CB 0.887 64.004 63.200 -0.138 0.000 0.900 403 S HN 0.520 nan 8.310 nan 0.000 0.505 404 P HA 0.178 nan 4.420 nan 0.000 0.254 404 P C -0.124 176.642 177.300 -0.890 0.000 1.494 404 P CA 0.023 62.480 63.100 -1.072 0.000 0.961 404 P CB -0.063 30.910 31.700 -1.212 0.000 1.493 405 Y N -0.047 120.002 120.300 -0.417 0.000 2.206 405 Y HA 0.032 4.530 4.550 -0.087 0.000 0.292 405 Y C 1.406 177.137 175.900 -0.282 0.000 1.123 405 Y CA 0.897 58.851 58.100 -0.244 0.000 1.142 405 Y CB -0.196 38.191 38.460 -0.122 0.000 1.006 405 Y HN -0.252 nan 8.280 nan 0.000 0.518 406 V N 1.257 121.125 119.914 -0.077 0.000 2.668 406 V HA 0.377 4.452 4.120 -0.075 0.000 0.304 406 V C -0.668 175.379 176.094 -0.079 0.000 1.071 406 V CA -1.012 61.222 62.300 -0.110 0.000 0.894 406 V CB 1.856 33.609 31.823 -0.115 0.000 1.008 406 V HN 0.075 nan 8.190 nan 0.000 0.425 407 M N 4.709 124.280 119.600 -0.049 0.000 2.501 407 M HA 0.625 5.059 4.480 -0.075 0.000 0.293 407 M C -1.020 175.320 176.300 0.067 0.000 1.192 407 M CA -0.791 54.509 55.300 -0.000 0.000 0.886 407 M CB 2.429 35.017 32.600 -0.021 0.000 1.710 407 M HN 0.365 nan 8.290 nan 0.000 0.457 408 M N 2.311 121.928 119.600 0.028 0.000 2.200 408 M HA 0.289 4.723 4.480 -0.075 0.000 0.355 408 M C -0.089 176.229 176.300 0.029 0.000 1.283 408 M CA 0.222 55.480 55.300 -0.069 0.000 1.124 408 M CB -0.096 32.351 32.600 -0.255 0.000 1.625 408 M HN 0.514 nan 8.290 nan 0.000 0.463 409 K N 1.778 122.204 120.400 0.043 0.000 2.276 409 K HA 0.268 4.543 4.320 -0.075 0.000 0.259 409 K C 0.537 177.222 176.600 0.142 0.000 1.001 409 K CA -0.228 56.115 56.287 0.094 0.000 0.927 409 K CB 0.191 32.734 32.500 0.071 0.000 0.969 409 K HN 0.666 nan 8.250 nan 0.000 0.490 410 K N 1.709 122.170 120.400 0.101 0.000 2.524 410 K HA -0.080 4.194 4.320 -0.075 0.000 0.279 410 K C 0.065 176.687 176.600 0.037 0.000 0.993 410 K CA 0.663 56.995 56.287 0.075 0.000 1.030 410 K CB -0.861 31.669 32.500 0.049 0.000 0.891 410 K HN 0.880 nan 8.250 nan 0.000 0.488 411 N N 0.799 119.483 118.700 -0.026 0.000 2.727 411 N HA -0.269 4.425 4.740 -0.075 0.000 0.249 411 N C 0.616 176.037 175.510 -0.148 0.000 1.048 411 N CA 0.997 53.975 53.050 -0.121 0.000 0.714 411 N CB -1.326 37.122 38.487 -0.065 0.000 0.959 411 N HN 1.027 nan 8.380 nan 0.000 0.544 412 H N -1.613 117.427 119.070 -0.049 0.000 2.489 412 H HA 0.003 4.514 4.556 -0.074 0.000 0.293 412 H C 1.417 176.693 175.328 -0.088 0.000 1.066 412 H CA 1.263 57.257 56.048 -0.090 0.000 1.305 412 H CB 0.010 29.689 29.762 -0.138 0.000 1.386 412 H HN 0.378 nan 8.280 nan 0.000 0.551 413 E N 0.472 120.433 120.200 -0.398 0.000 2.333 413 E HA -0.078 4.226 4.350 -0.075 0.000 0.198 413 E C 1.363 177.903 176.600 -0.099 0.000 1.007 413 E CA 0.880 57.162 56.400 -0.198 0.000 0.845 413 E CB -0.032 29.529 29.700 -0.231 0.000 0.766 413 E HN 0.536 nan 8.360 nan 0.000 0.507 414 M N -0.105 119.439 119.600 -0.093 0.000 2.558 414 M HA 0.132 4.567 4.480 -0.075 0.000 0.255 414 M C 0.377 176.654 176.300 -0.038 0.000 1.113 414 M CA 0.617 55.884 55.300 -0.056 0.000 1.097 414 M CB -0.337 32.234 32.600 -0.049 0.000 1.426 414 M HN 0.031 nan 8.290 nan 0.000 0.488 415 L N -0.447 120.754 121.223 -0.037 0.000 2.331 415 L HA 0.418 4.713 4.340 -0.075 0.000 0.268 415 L C -0.116 176.731 176.870 -0.038 0.000 1.015 415 L CA -0.665 54.155 54.840 -0.033 0.000 0.807 415 L CB 1.518 43.556 42.059 -0.035 0.000 1.293 415 L HN -0.003 nan 8.230 nan 0.000 0.451 416 E N -0.635 119.542 120.200 -0.037 0.000 2.317 416 E HA 0.538 4.843 4.350 -0.075 0.000 0.270 416 E C -0.049 176.532 176.600 -0.032 0.000 0.885 416 E CA -0.054 56.327 56.400 -0.031 0.000 0.760 416 E CB 2.163 31.851 29.700 -0.019 0.000 1.227 416 E HN 0.768 nan 8.360 nan 0.000 0.434 417 G N 2.677 111.469 108.800 -0.015 0.000 2.566 417 G HA2 -0.380 3.535 3.960 -0.075 0.000 0.280 417 G HA3 -0.380 3.535 3.960 -0.075 0.000 0.280 417 G C 0.609 175.544 174.900 0.059 0.000 1.225 417 G CA 0.378 45.490 45.100 0.020 0.000 0.966 417 G HN 0.625 nan 8.290 nan 0.000 0.560 418 N N 1.319 120.061 118.700 0.069 0.000 2.348 418 N HA -0.045 4.650 4.740 -0.075 0.000 0.185 418 N C 1.868 177.465 175.510 0.145 0.000 1.019 418 N CA 1.405 54.558 53.050 0.172 0.000 0.880 418 N CB -0.213 38.293 38.487 0.032 0.000 0.965 418 N HN 0.553 nan 8.380 nan 0.000 0.437 419 E N 0.724 120.940 120.200 0.028 0.000 2.338 419 E HA -0.063 4.242 4.350 -0.075 0.000 0.197 419 E C 1.602 178.162 176.600 -0.066 0.000 1.007 419 E CA 0.296 56.697 56.400 0.003 0.000 0.849 419 E CB -0.060 29.635 29.700 -0.007 0.000 0.774 419 E HN 0.431 nan 8.360 nan 0.000 0.506 420 R N -0.483 119.873 120.500 -0.240 0.000 2.189 420 R HA -0.056 4.239 4.340 -0.075 0.000 0.223 420 R C 0.172 176.184 176.300 -0.480 0.000 1.092 420 R CA 0.653 56.484 56.100 -0.448 0.000 0.989 420 R CB 0.073 29.877 30.300 -0.827 0.000 0.876 420 R HN 0.103 nan 8.270 nan 0.000 0.457 421 Y N 0.403 120.711 120.300 0.014 0.000 2.487 421 Y HA 0.303 4.809 4.550 -0.074 0.000 0.337 421 Y C 0.104 176.010 175.900 0.010 0.000 1.076 421 Y CA -1.438 56.656 58.100 -0.010 0.000 1.115 421 Y CB 1.362 39.808 38.460 -0.022 0.000 1.235 421 Y HN 0.001 nan 8.280 nan 0.000 0.468 422 E N 0.178 120.463 120.200 0.141 0.000 2.433 422 E HA 0.852 5.157 4.350 -0.075 0.000 0.278 422 E C -0.684 175.775 176.600 -0.235 0.000 0.976 422 E CA -1.263 55.176 56.400 0.065 0.000 0.793 422 E CB 2.683 32.506 29.700 0.206 0.000 1.311 422 E HN 0.888 nan 8.360 nan 0.000 0.460 423 G N -0.029 108.387 108.800 -0.640 0.000 2.369 423 G HA2 -0.129 3.785 3.960 -0.075 0.000 0.307 423 G HA3 -0.129 3.785 3.960 -0.075 0.000 0.307 423 G C -0.594 173.543 174.900 -1.272 0.000 1.327 423 G CA -0.310 43.851 45.100 -1.565 0.000 0.963 423 G HN 0.618 nan 8.290 nan 0.000 0.590 424 Y N -0.078 119.349 120.300 -1.456 0.000 2.128 424 Y HA -0.131 4.364 4.550 -0.091 0.000 0.284 424 Y C 2.959 178.751 175.900 -0.179 0.000 1.154 424 Y CA 3.158 60.909 58.100 -0.581 0.000 1.149 424 Y CB -0.477 37.882 38.460 -0.170 0.000 0.976 424 Y HN 0.547 nan 8.280 nan 0.000 0.505 425 C N -1.030 118.307 119.300 0.061 0.000 2.464 425 C HA -0.058 4.356 4.460 -0.075 0.000 0.278 425 C C 2.766 177.688 174.990 -0.114 0.000 1.375 425 C CA 0.781 59.800 59.018 0.002 0.000 1.761 425 C CB -1.090 26.694 27.740 0.074 0.000 1.944 425 C HN 0.512 nan 8.230 nan 0.000 0.509 426 V N 1.395 121.238 119.914 -0.118 0.000 2.295 426 V HA -0.207 3.868 4.120 -0.075 0.000 0.246 426 V C 2.113 178.194 176.094 -0.021 0.000 1.049 426 V CA 2.220 64.494 62.300 -0.044 0.000 1.024 426 V CB -0.689 31.133 31.823 -0.002 0.000 0.648 426 V HN 0.465 nan 8.190 nan 0.000 0.447 427 D N -0.040 120.337 120.400 -0.038 0.000 2.097 427 D HA -0.139 4.456 4.640 -0.075 0.000 0.195 427 D C 2.000 178.240 176.300 -0.101 0.000 0.989 427 D CA 1.075 55.074 54.000 -0.002 0.000 0.827 427 D CB -0.387 40.466 40.800 0.089 0.000 0.966 427 D HN 0.317 nan 8.370 nan 0.000 0.456 428 L N 1.224 122.314 121.223 -0.222 0.000 2.012 428 L HA -0.147 4.148 4.340 -0.075 0.000 0.210 428 L C 2.163 178.899 176.870 -0.223 0.000 1.073 428 L CA 1.918 56.596 54.840 -0.270 0.000 0.748 428 L CB -0.978 40.840 42.059 -0.401 0.000 0.891 428 L HN -0.007 nan 8.230 nan 0.000 0.431 429 A N -0.567 122.116 122.820 -0.229 0.000 1.908 429 A HA -0.178 4.097 4.320 -0.075 0.000 0.218 429 A C 2.466 179.807 177.584 -0.405 0.000 1.181 429 A CA 2.179 54.014 52.037 -0.338 0.000 0.627 429 A CB -1.259 17.530 19.000 -0.352 0.000 0.818 429 A HN 0.606 nan 8.150 nan 0.000 0.445 430 A N -0.596 122.125 122.820 -0.165 0.000 1.902 430 A HA -0.164 4.110 4.320 -0.075 0.000 0.217 430 A C 1.969 179.500 177.584 -0.089 0.000 1.181 430 A CA 1.727 53.748 52.037 -0.025 0.000 0.623 430 A CB -0.423 18.627 19.000 0.084 0.000 0.818 430 A HN 0.495 nan 8.150 nan 0.000 0.443 431 E N -0.089 120.061 120.200 -0.084 0.000 2.072 431 E HA -0.124 4.181 4.350 -0.075 0.000 0.191 431 E C 2.029 178.615 176.600 -0.024 0.000 0.985 431 E CA 1.065 57.448 56.400 -0.028 0.000 0.801 431 E CB -0.363 29.327 29.700 -0.016 0.000 0.750 431 E HN 0.740 nan 8.360 nan 0.000 0.452 432 I N 1.071 121.562 120.570 -0.131 0.000 2.202 432 I HA -0.231 3.894 4.170 -0.075 0.000 0.242 432 I C 2.547 178.460 176.117 -0.340 0.000 1.091 432 I CA 1.012 62.228 61.300 -0.139 0.000 1.368 432 I CB -0.399 37.537 38.000 -0.107 0.000 1.058 432 I HN -0.012 nan 8.210 nan 0.000 0.410 433 A N 0.780 123.223 122.820 -0.629 0.000 1.908 433 A HA -0.287 3.988 4.320 -0.075 0.000 0.218 433 A C 2.270 179.498 177.584 -0.594 0.000 1.181 433 A CA 2.131 53.484 52.037 -1.140 0.000 0.627 433 A CB -0.494 18.048 19.000 -0.763 0.000 0.818 433 A HN 0.265 nan 8.150 nan 0.000 0.445 434 K N -0.667 119.555 120.400 -0.297 0.000 2.002 434 K HA -0.188 4.087 4.320 -0.075 0.000 0.209 434 K C 1.835 178.290 176.600 -0.240 0.000 1.048 434 K CA 2.141 58.300 56.287 -0.213 0.000 0.930 434 K CB -0.518 31.885 32.500 -0.160 0.000 0.714 434 K HN 0.647 nan 8.250 nan 0.000 0.438 435 H N -1.509 117.464 119.070 -0.161 0.000 2.353 435 H HA -0.073 4.442 4.556 -0.068 0.000 0.300 435 H C 1.791 177.062 175.328 -0.094 0.000 1.090 435 H CA 1.959 57.944 56.048 -0.104 0.000 1.327 435 H CB -0.030 29.687 29.762 -0.074 0.000 1.383 435 H HN 0.262 nan 8.280 nan 0.000 0.508 436 C N -0.630 118.643 119.300 -0.044 0.000 2.594 436 C HA 0.326 4.741 4.460 -0.075 0.000 0.265 436 C C 1.612 176.609 174.990 0.011 0.000 1.351 436 C CA 0.553 59.588 59.018 0.028 0.000 1.744 436 C CB -0.640 27.213 27.740 0.188 0.000 1.890 436 C HN 0.855 nan 8.230 nan 0.000 0.551 437 G N 1.764 110.485 108.800 -0.131 0.000 2.256 437 G HA2 -0.227 3.688 3.960 -0.075 0.000 0.272 437 G HA3 -0.227 3.688 3.960 -0.075 0.000 0.272 437 G C -0.315 174.607 174.900 0.037 0.000 1.076 437 G CA 0.436 45.496 45.100 -0.067 0.000 0.882 437 G HN 0.711 nan 8.290 nan 0.000 0.497 438 F N -2.026 117.956 119.950 0.054 0.000 2.579 438 F HA 0.963 5.443 4.527 -0.079 0.000 0.324 438 F C 0.006 175.888 175.800 0.137 0.000 1.058 438 F CA -1.711 56.333 58.000 0.073 0.000 0.944 438 F CB 0.841 39.877 39.000 0.059 0.000 1.245 438 F HN 0.377 nan 8.300 nan 0.000 0.477 439 K N 1.286 121.926 120.400 0.400 0.000 2.098 439 K HA 0.712 4.987 4.320 -0.075 0.000 0.261 439 K C -1.625 175.258 176.600 0.472 0.000 0.987 439 K CA -0.065 56.408 56.287 0.310 0.000 0.916 439 K CB 0.642 33.213 32.500 0.118 0.000 1.039 439 K HN 1.045 nan 8.250 nan 0.000 0.455 440 Y N -1.887 118.544 120.300 0.218 0.000 2.625 440 Y HA 0.684 5.192 4.550 -0.070 0.000 0.338 440 Y C -0.553 175.406 175.900 0.098 0.000 1.123 440 Y CA -1.561 56.650 58.100 0.185 0.000 1.046 440 Y CB 1.840 40.489 38.460 0.315 0.000 1.299 440 Y HN 0.574 nan 8.280 nan 0.000 0.464 441 K N 3.205 123.693 120.400 0.147 0.000 2.502 441 K HA 0.527 4.802 4.320 -0.075 0.000 0.254 441 K C -1.708 174.972 176.600 0.134 0.000 0.947 441 K CA -0.560 55.760 56.287 0.056 0.000 0.834 441 K CB 1.036 33.555 32.500 0.032 0.000 1.112 441 K HN 0.901 nan 8.250 nan 0.000 0.427 442 L N 3.569 124.875 121.223 0.138 0.000 2.410 442 L HA 0.231 4.526 4.340 -0.075 0.000 0.273 442 L C -0.179 176.667 176.870 -0.039 0.000 1.152 442 L CA 0.172 55.036 54.840 0.039 0.000 0.855 442 L CB 1.152 43.180 42.059 -0.050 0.000 1.129 442 L HN 0.695 nan 8.230 nan 0.000 0.463 443 T N 3.646 118.140 114.554 -0.100 0.000 2.886 443 T HA 0.496 4.800 4.350 -0.075 0.000 0.292 443 T C -0.313 174.296 174.700 -0.152 0.000 1.012 443 T CA -0.558 61.493 62.100 -0.081 0.000 0.982 443 T CB 1.937 70.786 68.868 -0.032 0.000 1.018 443 T HN 0.141 nan 8.240 nan 0.000 0.451 444 I N 2.748 123.240 120.570 -0.130 0.000 2.342 444 I HA 0.227 4.352 4.170 -0.075 0.000 0.291 444 I C 0.854 176.921 176.117 -0.084 0.000 1.010 444 I CA -0.914 60.304 61.300 -0.136 0.000 1.308 444 I CB 1.148 39.094 38.000 -0.090 0.000 1.400 444 I HN 0.412 nan 8.210 nan 0.000 0.488 445 V N 7.619 127.472 119.914 -0.102 0.000 2.557 445 V HA 0.067 4.142 4.120 -0.075 0.000 0.301 445 V C 1.591 177.657 176.094 -0.047 0.000 1.026 445 V CA 0.868 63.123 62.300 -0.074 0.000 1.137 445 V CB 0.971 32.735 31.823 -0.099 0.000 0.917 445 V HN 1.034 nan 8.190 nan 0.000 0.484 446 G N 5.063 113.851 108.800 -0.022 0.000 2.476 446 G HA2 -0.268 3.647 3.960 -0.075 0.000 0.218 446 G HA3 -0.268 3.647 3.960 -0.075 0.000 0.218 446 G C 0.970 175.868 174.900 -0.004 0.000 1.164 446 G CA 0.971 46.067 45.100 -0.007 0.000 0.768 446 G HN 1.006 nan 8.290 nan 0.000 0.560 447 D N -0.352 120.048 120.400 -0.000 0.000 2.349 447 D HA 0.189 4.784 4.640 -0.075 0.000 0.224 447 D C 1.736 178.035 176.300 -0.001 0.000 1.029 447 D CA 0.783 54.788 54.000 0.008 0.000 0.879 447 D CB -0.688 40.126 40.800 0.024 0.000 0.906 447 D HN 0.623 nan 8.370 nan 0.000 0.528 448 G N 0.146 108.928 108.800 -0.029 0.000 2.160 448 G HA2 -0.320 3.594 3.960 -0.075 0.000 0.251 448 G HA3 -0.320 3.594 3.960 -0.075 0.000 0.251 448 G C 0.061 174.916 174.900 -0.075 0.000 1.008 448 G CA 0.489 45.556 45.100 -0.055 0.000 0.724 448 G HN 0.517 nan 8.290 nan 0.000 0.514 449 K N -1.770 118.592 120.400 -0.063 0.000 2.281 449 K HA 0.642 4.917 4.320 -0.075 0.000 0.242 449 K C 0.668 177.220 176.600 -0.080 0.000 0.971 449 K CA -1.082 55.198 56.287 -0.011 0.000 0.834 449 K CB 1.183 33.728 32.500 0.075 0.000 1.181 449 K HN 0.002 nan 8.250 nan 0.000 0.435 450 Y N 0.363 120.694 120.300 0.053 0.000 2.153 450 Y HA 0.107 4.611 4.550 -0.076 0.000 0.289 450 Y C 1.088 177.042 175.900 0.091 0.000 1.119 450 Y CA 1.125 59.256 58.100 0.051 0.000 1.116 450 Y CB 0.541 39.031 38.460 0.050 0.000 1.004 450 Y HN 0.744 nan 8.280 nan 0.000 0.501 451 G N -0.664 108.323 108.800 0.312 0.000 1.980 451 G HA2 0.473 4.388 3.960 -0.075 0.000 0.198 451 G HA3 0.473 4.388 3.960 -0.075 0.000 0.198 451 G C -1.743 173.405 174.900 0.413 0.000 1.587 451 G CA -0.406 44.893 45.100 0.332 0.000 0.975 451 G HN 0.413 nan 8.290 nan 0.000 0.682 452 A N 2.610 125.622 122.820 0.320 0.000 2.469 452 A HA 0.936 5.211 4.320 -0.075 0.000 0.299 452 A C -0.064 177.372 177.584 -0.245 0.000 1.098 452 A CA -0.884 51.218 52.037 0.109 0.000 0.737 452 A CB 1.738 20.753 19.000 0.026 0.000 1.312 452 A HN 0.880 nan 8.150 nan 0.000 0.414 453 R N 1.567 121.558 120.500 -0.849 0.000 2.221 453 R HA 0.137 4.432 4.340 -0.075 0.000 0.327 453 R C -0.769 175.250 176.300 -0.468 0.000 1.033 453 R CA -0.406 55.054 56.100 -1.066 0.000 0.887 453 R CB 0.480 29.841 30.300 -1.565 0.000 1.057 453 R HN 0.888 nan 8.270 nan 0.000 0.455 454 D N 3.573 123.795 120.400 -0.295 0.000 2.487 454 D HA -0.070 4.525 4.640 -0.075 0.000 0.243 454 D C 0.852 177.060 176.300 -0.154 0.000 1.154 454 D CA 0.293 54.195 54.000 -0.163 0.000 0.876 454 D CB 1.224 41.966 40.800 -0.098 0.000 1.161 454 D HN 0.696 nan 8.370 nan 0.000 0.478 455 A N 3.953 126.706 122.820 -0.112 0.000 1.892 455 A HA -0.247 4.028 4.320 -0.075 0.000 0.218 455 A C 2.030 179.575 177.584 -0.065 0.000 1.188 455 A CA 2.631 54.617 52.037 -0.085 0.000 0.631 455 A CB -0.832 18.137 19.000 -0.051 0.000 0.822 455 A HN 0.780 nan 8.150 nan 0.000 0.447 456 D N -2.597 117.772 120.400 -0.052 0.000 2.162 456 D HA 0.004 4.599 4.640 -0.075 0.000 0.205 456 D C 2.002 178.278 176.300 -0.039 0.000 0.964 456 D CA 1.713 55.691 54.000 -0.037 0.000 0.847 456 D CB -0.719 40.065 40.800 -0.026 0.000 0.988 456 D HN 0.425 nan 8.370 nan 0.000 0.480 457 T N -1.849 112.676 114.554 -0.048 0.000 3.037 457 T HA 0.326 4.631 4.350 -0.075 0.000 0.251 457 T C 1.794 176.468 174.700 -0.044 0.000 1.079 457 T CA 2.315 64.391 62.100 -0.040 0.000 1.067 457 T CB -0.403 68.443 68.868 -0.036 0.000 0.948 457 T HN 0.873 nan 8.240 nan 0.000 0.496 458 K N 0.535 120.887 120.400 -0.081 0.000 3.407 458 K HA -0.148 4.127 4.320 -0.075 0.000 0.312 458 K C 0.099 176.651 176.600 -0.080 0.000 1.302 458 K CA 1.477 57.701 56.287 -0.105 0.000 0.931 458 K CB -2.918 29.560 32.500 -0.037 0.000 1.257 458 K HN 0.464 nan 8.250 nan 0.000 0.454 459 I N 0.075 120.615 120.570 -0.050 0.000 2.365 459 I HA 0.453 4.578 4.170 -0.075 0.000 0.291 459 I C 0.747 176.905 176.117 0.068 0.000 1.004 459 I CA -2.120 59.233 61.300 0.089 0.000 1.311 459 I CB 0.701 38.715 38.000 0.024 0.000 1.401 459 I HN 0.323 nan 8.210 nan 0.000 0.491 460 W N 6.458 127.941 121.300 0.304 0.000 2.311 460 W HA 0.201 4.816 4.660 -0.075 0.000 0.310 460 W C 0.856 177.515 176.519 0.234 0.000 1.274 460 W CA -0.203 57.263 57.345 0.202 0.000 1.215 460 W CB 0.394 29.897 29.460 0.071 0.000 1.227 460 W HN 0.552 nan 8.180 nan 0.000 0.523 461 N N 2.216 121.121 118.700 0.343 0.000 2.476 461 N HA 0.743 5.438 4.740 -0.075 0.000 0.287 461 N C 0.711 176.358 175.510 0.228 0.000 1.262 461 N CA 0.205 53.399 53.050 0.239 0.000 0.980 461 N CB -0.131 38.437 38.487 0.136 0.000 1.163 461 N HN 0.677 nan 8.380 nan 0.000 0.592 462 G N -0.903 107.980 108.800 0.139 0.000 2.601 462 G HA2 -0.308 3.606 3.960 -0.075 0.000 0.252 462 G HA3 -0.308 3.606 3.960 -0.075 0.000 0.252 462 G C 0.656 175.589 174.900 0.056 0.000 1.294 462 G CA 0.497 45.646 45.100 0.083 0.000 0.912 462 G HN 0.663 nan 8.290 nan 0.000 0.574 463 M N -0.498 119.104 119.600 0.004 0.000 2.159 463 M HA -0.091 4.343 4.480 -0.075 0.000 0.263 463 M C 2.776 179.050 176.300 -0.042 0.000 1.063 463 M CA 1.947 57.227 55.300 -0.034 0.000 1.110 463 M CB -0.512 32.049 32.600 -0.065 0.000 1.374 463 M HN 0.391 nan 8.290 nan 0.000 0.411 464 V N 0.283 120.188 119.914 -0.015 0.000 2.287 464 V HA -0.217 3.857 4.120 -0.075 0.000 0.248 464 V C 2.599 178.596 176.094 -0.162 0.000 1.053 464 V CA 2.255 64.473 62.300 -0.137 0.000 1.027 464 V CB -1.751 29.992 31.823 -0.134 0.000 0.646 464 V HN 0.624 nan 8.190 nan 0.000 0.447 465 G N -0.267 108.565 108.800 0.054 0.000 2.440 465 G HA2 -0.242 3.673 3.960 -0.075 0.000 0.218 465 G HA3 -0.242 3.673 3.960 -0.075 0.000 0.218 465 G C 1.430 176.390 174.900 0.101 0.000 1.154 465 G CA 0.863 46.054 45.100 0.152 0.000 0.767 465 G HN 0.544 nan 8.290 nan 0.000 0.552 466 E N 0.430 120.667 120.200 0.062 0.000 2.097 466 E HA -0.121 4.184 4.350 -0.075 0.000 0.196 466 E C 2.651 179.222 176.600 -0.048 0.000 1.000 466 E CA 0.771 57.188 56.400 0.027 0.000 0.804 466 E CB -0.302 29.393 29.700 -0.008 0.000 0.740 466 E HN 0.464 nan 8.360 nan 0.000 0.454 467 L N 0.429 121.573 121.223 -0.131 0.000 2.005 467 L HA -0.143 4.152 4.340 -0.075 0.000 0.207 467 L C 2.668 179.387 176.870 -0.251 0.000 1.072 467 L CA 0.704 55.428 54.840 -0.193 0.000 0.744 467 L CB -0.590 41.318 42.059 -0.252 0.000 0.895 467 L HN -0.031 nan 8.230 nan 0.000 0.433 468 V N -0.882 118.795 119.914 -0.394 0.000 2.332 468 V HA -0.307 3.767 4.120 -0.075 0.000 0.248 468 V C 1.901 177.692 176.094 -0.506 0.000 1.055 468 V CA 1.862 63.816 62.300 -0.577 0.000 1.038 468 V CB -0.648 30.629 31.823 -0.909 0.000 0.651 468 V HN 0.374 nan 8.190 nan 0.000 0.450 469 Y N 0.046 120.320 120.300 -0.043 0.000 2.466 469 Y HA 0.469 4.974 4.550 -0.074 0.000 0.272 469 Y C 1.801 177.684 175.900 -0.028 0.000 1.169 469 Y CA 0.122 58.212 58.100 -0.017 0.000 1.285 469 Y CB -0.193 38.273 38.460 0.011 0.000 1.078 469 Y HN 0.305 nan 8.280 nan 0.000 0.523 470 G N -0.013 108.804 108.800 0.028 0.000 2.132 470 G HA2 -0.263 3.651 3.960 -0.075 0.000 0.234 470 G HA3 -0.263 3.651 3.960 -0.075 0.000 0.234 470 G C 1.226 176.130 174.900 0.007 0.000 0.989 470 G CA 0.301 45.402 45.100 0.002 0.000 0.676 470 G HN 0.194 nan 8.290 nan 0.000 0.522 471 K N -0.265 120.145 120.400 0.018 0.000 2.314 471 K HA 0.561 4.835 4.320 -0.075 0.000 0.198 471 K C 1.175 177.766 176.600 -0.016 0.000 1.045 471 K CA 1.250 57.545 56.287 0.013 0.000 0.988 471 K CB 0.381 32.902 32.500 0.035 0.000 0.783 471 K HN 1.191 nan 8.250 nan 0.000 0.484 472 A N 0.639 123.436 122.820 -0.039 0.000 2.539 472 A HA 0.443 4.718 4.320 -0.075 0.000 0.296 472 A C -0.399 177.132 177.584 -0.088 0.000 1.073 472 A CA -0.641 51.360 52.037 -0.060 0.000 0.700 472 A CB 1.211 20.172 19.000 -0.064 0.000 1.296 472 A HN -0.070 nan 8.150 nan 0.000 0.405 473 D N 0.124 120.461 120.400 -0.105 0.000 2.271 473 D HA 0.172 4.767 4.640 -0.075 0.000 0.206 473 D C 0.143 176.346 176.300 -0.162 0.000 0.967 473 D CA 1.278 55.194 54.000 -0.138 0.000 0.867 473 D CB 0.666 41.366 40.800 -0.168 0.000 0.960 473 D HN 0.482 nan 8.370 nan 0.000 0.509 474 I N -0.287 120.193 120.570 -0.149 0.000 2.842 474 I HA 0.416 4.541 4.170 -0.075 0.000 0.297 474 I C -1.954 174.093 176.117 -0.117 0.000 1.380 474 I CA -0.835 60.379 61.300 -0.145 0.000 1.018 474 I CB 2.161 40.062 38.000 -0.165 0.000 1.311 474 I HN -0.207 nan 8.210 nan 0.000 0.439 475 A N 7.756 130.512 122.820 -0.107 0.000 2.288 475 A HA 0.792 5.067 4.320 -0.075 0.000 0.320 475 A C -0.960 176.591 177.584 -0.055 0.000 1.217 475 A CA -0.433 51.555 52.037 -0.081 0.000 0.840 475 A CB 0.622 19.578 19.000 -0.073 0.000 1.179 475 A HN 0.566 nan 8.150 nan 0.000 0.504 476 I N 2.485 123.009 120.570 -0.077 0.000 2.464 476 I HA 0.588 4.713 4.170 -0.075 0.000 0.277 476 I C 0.176 176.240 176.117 -0.087 0.000 1.040 476 I CA 0.071 61.311 61.300 -0.101 0.000 1.153 476 I CB 1.077 38.986 38.000 -0.152 0.000 1.274 476 I HN 0.776 nan 8.210 nan 0.000 0.469 477 A N 7.298 130.108 122.820 -0.017 0.000 2.586 477 A HA 0.713 4.988 4.320 -0.075 0.000 0.290 477 A C -2.830 174.748 177.584 -0.010 0.000 1.086 477 A CA -0.989 51.020 52.037 -0.046 0.000 0.665 477 A CB 1.475 20.421 19.000 -0.091 0.000 1.279 477 A HN 0.328 nan 8.150 nan 0.000 0.423 478 P HA 0.277 nan 4.420 nan 0.000 0.230 478 P C -0.850 175.999 177.300 -0.751 0.000 1.791 478 P CA 0.194 62.541 63.100 -1.256 0.000 1.020 478 P CB -0.338 30.178 31.700 -1.973 0.000 1.977 479 L N 2.217 123.354 121.223 -0.144 0.000 2.265 479 L HA 0.367 4.662 4.340 -0.075 0.000 0.289 479 L C 0.030 177.027 176.870 0.213 0.000 1.033 479 L CA -0.010 54.927 54.840 0.162 0.000 0.814 479 L CB 0.995 43.230 42.059 0.292 0.000 1.203 479 L HN -0.052 nan 8.230 nan 0.000 0.423 480 T N 6.253 120.901 114.554 0.157 0.000 2.901 480 T HA 0.342 4.647 4.350 -0.075 0.000 0.301 480 T C 0.585 175.162 174.700 -0.206 0.000 1.012 480 T CA 0.027 62.150 62.100 0.040 0.000 1.135 480 T CB 0.159 69.021 68.868 -0.010 0.000 0.936 480 T HN 0.411 nan 8.240 nan 0.000 0.539 481 I N 4.589 124.861 120.570 -0.497 0.000 2.483 481 I HA 0.160 4.285 4.170 -0.075 0.000 0.291 481 I C 1.118 176.976 176.117 -0.430 0.000 1.112 481 I CA -0.114 60.628 61.300 -0.929 0.000 1.350 481 I CB -0.195 37.294 38.000 -0.852 0.000 1.419 481 I HN 0.684 nan 8.210 nan 0.000 0.523 482 T N 2.654 117.052 114.554 -0.260 0.000 2.907 482 T HA 0.332 4.637 4.350 -0.075 0.000 0.292 482 T C 0.634 175.331 174.700 -0.004 0.000 1.043 482 T CA -0.906 61.142 62.100 -0.086 0.000 1.003 482 T CB 2.141 71.007 68.868 -0.003 0.000 1.084 482 T HN 0.361 nan 8.240 nan 0.000 0.483 483 L N 2.927 124.148 121.223 -0.003 0.000 1.978 483 L HA -0.109 4.185 4.340 -0.075 0.000 0.218 483 L C 2.726 179.648 176.870 0.086 0.000 1.075 483 L CA 2.815 57.674 54.840 0.031 0.000 0.767 483 L CB -1.025 41.041 42.059 0.012 0.000 0.890 483 L HN 0.811 nan 8.230 nan 0.000 0.434 484 V N -2.400 117.586 119.914 0.120 0.000 2.490 484 V HA -0.246 3.829 4.120 -0.075 0.000 0.250 484 V C 2.568 178.815 176.094 0.254 0.000 1.061 484 V CA 1.972 64.402 62.300 0.217 0.000 1.064 484 V CB -1.004 30.976 31.823 0.261 0.000 0.670 484 V HN 0.512 nan 8.190 nan 0.000 0.461 485 R N 0.313 120.934 120.500 0.201 0.000 2.073 485 R HA -0.079 4.216 4.340 -0.075 0.000 0.229 485 R C 2.432 178.787 176.300 0.091 0.000 1.120 485 R CA 1.520 57.667 56.100 0.079 0.000 0.967 485 R CB -0.411 30.055 30.300 0.278 0.000 0.862 485 R HN 0.598 nan 8.270 nan 0.000 0.436 486 E N 1.468 121.817 120.200 0.248 0.000 2.209 486 E HA -0.201 4.104 4.350 -0.075 0.000 0.196 486 E C 1.327 177.955 176.600 0.048 0.000 0.993 486 E CA 1.454 57.983 56.400 0.215 0.000 0.819 486 E CB 0.040 29.845 29.700 0.176 0.000 0.745 486 E HN 0.328 nan 8.360 nan 0.000 0.477 487 E N -0.741 119.478 120.200 0.032 0.000 2.204 487 E HA -0.133 4.172 4.350 -0.075 0.000 0.195 487 E C 1.867 178.430 176.600 -0.061 0.000 0.990 487 E CA 1.425 57.829 56.400 0.007 0.000 0.821 487 E CB 0.154 29.888 29.700 0.056 0.000 0.750 487 E HN 0.415 nan 8.360 nan 0.000 0.477 488 V N -1.519 118.294 119.914 -0.168 0.000 3.570 488 V HA 0.251 4.326 4.120 -0.075 0.000 0.257 488 V C 0.846 176.726 176.094 -0.357 0.000 1.272 488 V CA -0.229 61.893 62.300 -0.297 0.000 1.079 488 V CB -0.241 31.265 31.823 -0.528 0.000 0.829 488 V HN 0.130 nan 8.190 nan 0.000 0.454 489 I N -2.372 117.977 120.570 -0.369 0.000 3.042 489 I HA 0.732 4.856 4.170 -0.075 0.000 0.310 489 I C -1.449 174.449 176.117 -0.363 0.000 1.117 489 I CA -0.822 60.230 61.300 -0.413 0.000 1.003 489 I CB 2.169 39.824 38.000 -0.575 0.000 1.228 489 I HN -0.180 nan 8.210 nan 0.000 0.443 490 D N 2.276 122.476 120.400 -0.333 0.000 2.264 490 D HA 0.555 5.149 4.640 -0.075 0.000 0.249 490 D C -1.243 174.863 176.300 -0.324 0.000 1.070 490 D CA 0.449 54.318 54.000 -0.218 0.000 0.912 490 D CB 1.513 42.236 40.800 -0.128 0.000 1.193 490 D HN 0.309 nan 8.370 nan 0.000 0.427 491 F N 0.224 120.155 119.950 -0.031 0.000 2.551 491 F HA 0.229 4.718 4.527 -0.063 0.000 0.316 491 F C 0.859 176.667 175.800 0.014 0.000 1.089 491 F CA -0.913 57.085 58.000 -0.003 0.000 0.915 491 F CB 1.506 40.505 39.000 -0.001 0.000 1.186 491 F HN 0.153 nan 8.300 nan 0.000 0.456 492 S N 2.291 118.149 115.700 0.263 0.000 2.596 492 S HA 0.318 4.743 4.470 -0.075 0.000 0.260 492 S C 0.019 174.717 174.600 0.163 0.000 1.336 492 S CA -0.960 57.348 58.200 0.179 0.000 0.993 492 S CB 0.483 63.791 63.200 0.180 0.000 0.923 492 S HN 0.389 nan 8.310 nan 0.000 0.567 493 K N 1.770 122.232 120.400 0.104 0.000 2.380 493 K HA 0.260 4.535 4.320 -0.075 0.000 0.267 493 K C -2.315 174.331 176.600 0.077 0.000 0.990 493 K CA -1.847 54.475 56.287 0.059 0.000 0.946 493 K CB -0.672 31.852 32.500 0.040 0.000 0.937 493 K HN 0.540 nan 8.250 nan 0.000 0.491 494 P HA 0.017 nan 4.420 nan 0.000 0.271 494 P C 0.180 177.503 177.300 0.038 0.000 1.216 494 P CA -0.011 63.056 63.100 -0.055 0.000 0.776 494 P CB 0.166 31.758 31.700 -0.181 0.000 0.881 495 F N 0.524 120.528 119.950 0.090 0.000 2.746 495 F HA 0.500 5.001 4.527 -0.043 0.000 0.297 495 F C 0.580 176.464 175.800 0.140 0.000 1.113 495 F CA -0.315 57.761 58.000 0.127 0.000 1.367 495 F CB 0.218 39.329 39.000 0.184 0.000 1.111 495 F HN 0.112 nan 8.300 nan 0.000 0.590 496 M N 1.298 120.653 119.600 -0.409 0.000 2.413 496 M HA 0.487 4.922 4.480 -0.075 0.000 0.287 496 M C -1.553 174.470 176.300 -0.461 0.000 1.186 496 M CA -0.533 54.581 55.300 -0.310 0.000 0.927 496 M CB 2.081 34.543 32.600 -0.230 0.000 1.715 496 M HN 0.072 nan 8.290 nan 0.000 0.478 497 S N 5.143 120.632 115.700 -0.353 0.000 2.578 497 S HA 0.952 5.377 4.470 -0.075 0.000 0.301 497 S C -0.897 173.481 174.600 -0.371 0.000 1.091 497 S CA -0.840 57.140 58.200 -0.367 0.000 1.032 497 S CB 1.984 65.043 63.200 -0.235 0.000 1.064 497 S HN 0.766 nan 8.310 nan 0.000 0.508 498 L N -1.933 119.065 121.223 -0.375 0.000 2.801 498 L HA 1.047 5.342 4.340 -0.075 0.000 0.264 498 L C -0.378 176.357 176.870 -0.225 0.000 1.086 498 L CA -0.638 54.023 54.840 -0.298 0.000 0.920 498 L CB 0.839 42.669 42.059 -0.382 0.000 1.529 498 L HN 1.032 nan 8.230 nan 0.000 0.399 499 G N -0.275 108.433 108.800 -0.154 0.000 2.660 499 G HA2 0.587 4.501 3.960 -0.075 0.000 0.290 499 G HA3 0.587 4.501 3.960 -0.075 0.000 0.290 499 G C -1.411 173.442 174.900 -0.079 0.000 1.432 499 G CA -0.785 44.239 45.100 -0.127 0.000 0.807 499 G HN 0.550 nan 8.290 nan 0.000 0.485 500 I N 1.530 122.054 120.570 -0.078 0.000 2.845 500 I HA 0.280 4.405 4.170 -0.075 0.000 0.296 500 I C 1.034 177.147 176.117 -0.007 0.000 1.216 500 I CA 1.219 62.505 61.300 -0.023 0.000 1.438 500 I CB 0.874 38.849 38.000 -0.041 0.000 1.342 500 I HN 0.638 nan 8.210 nan 0.000 0.577 501 S N 5.833 121.543 115.700 0.018 0.000 2.638 501 S HA 0.755 5.180 4.470 -0.075 0.000 0.274 501 S C -0.795 173.808 174.600 0.005 0.000 1.157 501 S CA -1.010 57.199 58.200 0.014 0.000 0.826 501 S CB 1.241 64.459 63.200 0.029 0.000 1.139 501 S HN 0.323 nan 8.310 nan 0.000 0.474 502 I N 1.899 122.472 120.570 0.005 0.000 2.339 502 I HA 0.397 4.522 4.170 -0.075 0.000 0.290 502 I C -0.135 176.008 176.117 0.043 0.000 0.994 502 I CA -0.443 60.851 61.300 -0.010 0.000 1.191 502 I CB 1.646 39.625 38.000 -0.036 0.000 1.343 502 I HN 0.668 nan 8.210 nan 0.000 0.458 503 M N 8.569 128.223 119.600 0.090 0.000 2.238 503 M HA 0.606 5.041 4.480 -0.075 0.000 0.350 503 M C -0.961 175.433 176.300 0.157 0.000 1.138 503 M CA -0.521 54.872 55.300 0.154 0.000 1.040 503 M CB 1.144 33.898 32.600 0.256 0.000 1.639 503 M HN 0.623 nan 8.290 nan 0.000 0.451 504 I N 1.051 121.693 120.570 0.120 0.000 2.797 504 I HA 0.564 4.689 4.170 -0.075 0.000 0.307 504 I C -0.778 175.402 176.117 0.105 0.000 1.033 504 I CA -1.117 60.250 61.300 0.110 0.000 1.071 504 I CB 1.752 39.794 38.000 0.070 0.000 1.255 504 I HN 0.675 nan 8.210 nan 0.000 0.445 505 K N 3.389 123.849 120.400 0.100 0.000 2.322 505 K HA 0.227 4.502 4.320 -0.075 0.000 0.283 505 K C -0.049 176.585 176.600 0.057 0.000 1.042 505 K CA -0.322 56.009 56.287 0.073 0.000 0.958 505 K CB 0.757 33.297 32.500 0.065 0.000 0.984 505 K HN 0.602 nan 8.250 nan 0.000 0.473 631 T N 3.770 118.344 114.554 0.033 0.000 2.853 631 T HA 0.359 4.664 4.350 -0.075 0.000 0.298 631 T C -1.160 173.554 174.700 0.024 0.000 0.978 631 T CA -0.221 61.898 62.100 0.033 0.000 1.152 631 T CB 1.837 70.731 68.868 0.043 0.000 0.914 631 T HN 0.007 nan 8.240 nan 0.000 0.539 632 P HA 0.035 nan 4.420 nan 0.000 0.222 632 P C 0.777 178.083 177.300 0.009 0.000 1.147 632 P CA 0.511 63.619 63.100 0.013 0.000 0.790 632 P CB -0.433 31.275 31.700 0.012 0.000 0.780 633 I N 1.454 122.028 120.570 0.007 0.000 2.662 633 I HA 0.032 4.156 4.170 -0.075 0.000 0.285 633 I C 1.404 177.519 176.117 -0.003 0.000 1.161 633 I CA 0.357 61.654 61.300 -0.004 0.000 1.415 633 I CB -1.216 36.773 38.000 -0.017 0.000 1.385 633 I HN 0.247 nan 8.210 nan 0.000 0.552 634 E N 2.826 123.022 120.200 -0.007 0.000 2.568 634 E HA 0.247 4.552 4.350 -0.075 0.000 0.220 634 E C 0.475 177.068 176.600 -0.011 0.000 0.869 634 E CA 0.488 56.885 56.400 -0.004 0.000 1.268 634 E CB 0.404 30.104 29.700 0.000 0.000 1.252 634 E HN 0.594 nan 8.360 nan 0.000 0.606 635 S N 0.320 116.009 115.700 -0.017 0.000 2.664 635 S HA 0.594 5.019 4.470 -0.075 0.000 0.304 635 S C 0.688 175.267 174.600 -0.035 0.000 1.099 635 S CA -0.200 57.988 58.200 -0.021 0.000 1.003 635 S CB 1.688 64.879 63.200 -0.015 0.000 1.092 635 S HN 0.327 nan 8.310 nan 0.000 0.525 636 A N 0.988 123.789 122.820 -0.032 0.000 1.968 636 A HA -0.086 4.189 4.320 -0.075 0.000 0.217 636 A C 1.899 179.456 177.584 -0.046 0.000 1.169 636 A CA 1.412 53.424 52.037 -0.043 0.000 0.638 636 A CB -0.656 18.337 19.000 -0.013 0.000 0.812 636 A HN 0.928 nan 8.150 nan 0.000 0.446 637 E N -0.084 120.102 120.200 -0.023 0.000 2.208 637 E HA -0.204 4.101 4.350 -0.075 0.000 0.193 637 E C 0.761 177.350 176.600 -0.018 0.000 0.988 637 E CA 1.094 57.488 56.400 -0.010 0.000 0.828 637 E CB -0.422 29.277 29.700 -0.001 0.000 0.763 637 E HN 0.442 nan 8.360 nan 0.000 0.478 638 D N 1.939 122.321 120.400 -0.031 0.000 2.106 638 D HA -0.170 4.425 4.640 -0.075 0.000 0.191 638 D C 2.219 178.493 176.300 -0.043 0.000 0.997 638 D CA 1.096 55.078 54.000 -0.029 0.000 0.834 638 D CB -0.420 40.362 40.800 -0.030 0.000 0.956 638 D HN 0.225 nan 8.370 nan 0.000 0.448 639 L N 1.000 122.155 121.223 -0.115 0.000 2.051 639 L HA -0.242 4.053 4.340 -0.075 0.000 0.214 639 L C 2.599 179.458 176.870 -0.018 0.000 1.076 639 L CA 1.772 56.485 54.840 -0.212 0.000 0.758 639 L CB -0.638 41.041 42.059 -0.633 0.000 0.890 639 L HN 0.136 nan 8.230 nan 0.000 0.433 640 S N -0.497 115.211 115.700 0.014 0.000 2.377 640 S HA -0.111 4.314 4.470 -0.075 0.000 0.223 640 S C 2.074 176.720 174.600 0.077 0.000 1.030 640 S CA 0.941 59.210 58.200 0.115 0.000 0.970 640 S CB -0.510 62.751 63.200 0.101 0.000 0.830 640 S HN 0.360 nan 8.310 nan 0.000 0.473 641 K N 0.591 121.015 120.400 0.042 0.000 2.665 641 K HA 0.477 4.752 4.320 -0.075 0.000 0.196 641 K C 0.689 177.306 176.600 0.029 0.000 1.021 641 K CA 0.932 57.237 56.287 0.030 0.000 1.066 641 K CB -1.659 30.852 32.500 0.018 0.000 0.849 641 K HN 0.985 nan 8.250 nan 0.000 0.500 642 Q N -2.414 117.412 119.800 0.044 0.000 2.377 642 Q HA 0.675 4.970 4.340 -0.075 0.000 0.279 642 Q C 0.961 176.989 176.000 0.047 0.000 1.049 642 Q CA 0.109 55.935 55.803 0.039 0.000 0.825 642 Q CB 0.852 29.610 28.738 0.034 0.000 1.401 642 Q HN 0.679 nan 8.270 nan 0.000 0.404 643 T N -1.071 113.498 114.554 0.024 0.000 3.034 643 T HA 0.380 4.684 4.350 -0.075 0.000 0.248 643 T C 1.850 176.551 174.700 0.002 0.000 1.040 643 T CA 2.064 64.167 62.100 0.005 0.000 1.107 643 T CB -0.001 68.865 68.868 -0.004 0.000 0.932 643 T HN 1.099 nan 8.240 nan 0.000 0.474 644 E N 0.723 120.932 120.200 0.015 0.000 2.110 644 E HA 0.350 4.655 4.350 -0.075 0.000 0.193 644 E C 1.349 177.967 176.600 0.030 0.000 0.988 644 E CA 1.273 57.685 56.400 0.021 0.000 0.804 644 E CB -1.198 28.517 29.700 0.025 0.000 0.745 644 E HN 1.112 nan 8.360 nan 0.000 0.458 645 I N 0.755 121.348 120.570 0.037 0.000 2.282 645 I HA 0.832 4.957 4.170 -0.075 0.000 0.290 645 I C 0.805 176.915 176.117 -0.013 0.000 1.090 645 I CA -0.736 60.586 61.300 0.036 0.000 1.231 645 I CB -0.137 37.890 38.000 0.044 0.000 1.434 645 I HN 0.625 nan 8.210 nan 0.000 0.487 646 A N 5.241 127.973 122.820 -0.146 0.000 2.406 646 A HA 0.808 5.082 4.320 -0.075 0.000 0.243 646 A C -0.229 176.777 177.584 -0.963 0.000 1.082 646 A CA 0.405 52.207 52.037 -0.392 0.000 0.786 646 A CB 0.061 18.990 19.000 -0.119 0.000 1.029 646 A HN 2.089 nan 8.150 nan 0.000 0.495 647 Y N -2.457 117.405 120.300 -0.730 0.000 2.620 647 Y HA 0.666 5.171 4.550 -0.075 0.000 0.331 647 Y C -0.078 175.685 175.900 -0.228 0.000 1.173 647 Y CA -0.501 57.234 58.100 -0.609 0.000 1.076 647 Y CB 0.416 38.628 38.460 -0.415 0.000 1.336 647 Y HN 1.195 nan 8.280 nan 0.000 0.459 648 G N -0.509 108.435 108.800 0.239 0.000 2.731 648 G HA2 0.802 4.717 3.960 -0.075 0.000 0.309 648 G HA3 0.802 4.717 3.960 -0.075 0.000 0.309 648 G C -1.220 173.860 174.900 0.300 0.000 1.273 648 G CA -0.199 44.934 45.100 0.056 0.000 0.798 648 G HN 1.257 nan 8.290 nan 0.000 0.509 649 T N -2.525 112.280 114.554 0.417 0.000 2.831 649 T HA 0.913 5.218 4.350 -0.075 0.000 0.287 649 T C 0.118 175.163 174.700 0.575 0.000 1.070 649 T CA 0.121 62.502 62.100 0.467 0.000 1.010 649 T CB 0.437 69.572 68.868 0.446 0.000 1.264 649 T HN 1.978 nan 8.240 nan 0.000 0.532 650 L N 0.930 122.397 121.223 0.406 0.000 2.417 650 L HA 0.549 4.844 4.340 -0.075 0.000 0.268 650 L C 1.245 178.269 176.870 0.258 0.000 1.158 650 L CA -0.343 54.694 54.840 0.328 0.000 0.819 650 L CB -0.428 41.777 42.059 0.243 0.000 1.112 650 L HN 0.913 nan 8.230 nan 0.000 0.458 651 D N 1.599 122.125 120.400 0.210 0.000 2.097 651 D HA 0.020 4.614 4.640 -0.075 0.000 0.197 651 D C 1.764 178.098 176.300 0.056 0.000 0.984 651 D CA 2.345 56.402 54.000 0.094 0.000 0.826 651 D CB 0.308 41.163 40.800 0.092 0.000 0.973 651 D HN 0.921 nan 8.370 nan 0.000 0.460 652 S N -0.537 115.232 115.700 0.115 0.000 2.809 652 S HA 0.564 4.989 4.470 -0.075 0.000 0.248 652 S C 0.580 175.271 174.600 0.150 0.000 1.071 652 S CA -0.146 58.125 58.200 0.118 0.000 1.059 652 S CB 0.511 63.793 63.200 0.138 0.000 0.923 652 S HN 0.185 nan 8.310 nan 0.000 0.516 653 G N -0.784 108.064 108.800 0.080 0.000 3.140 653 G HA2 0.640 4.554 3.960 -0.075 0.000 0.271 653 G HA3 0.640 4.554 3.960 -0.075 0.000 0.271 653 G C 0.880 175.771 174.900 -0.014 0.000 1.370 653 G CA 0.401 45.494 45.100 -0.012 0.000 1.014 653 G HN 0.450 nan 8.290 nan 0.000 0.541 654 S N -1.387 114.281 115.700 -0.053 0.000 2.423 654 S HA 0.001 4.426 4.470 -0.075 0.000 0.231 654 S C 2.058 176.636 174.600 -0.038 0.000 1.014 654 S CA 2.334 60.509 58.200 -0.041 0.000 0.965 654 S CB -0.489 62.676 63.200 -0.057 0.000 0.785 654 S HN 0.484 nan 8.310 nan 0.000 0.495 655 T N 1.126 115.680 114.554 -0.001 0.000 2.732 655 T HA -0.052 4.253 4.350 -0.075 0.000 0.261 655 T C 1.922 176.729 174.700 0.178 0.000 1.040 655 T CA 1.346 63.494 62.100 0.080 0.000 1.145 655 T CB -0.185 68.758 68.868 0.126 0.000 0.866 655 T HN 0.597 nan 8.240 nan 0.000 0.427 656 K N 1.325 121.815 120.400 0.150 0.000 2.074 656 K HA -0.208 4.067 4.320 -0.075 0.000 0.209 656 K C 2.654 179.178 176.600 -0.127 0.000 1.048 656 K CA 1.955 58.311 56.287 0.117 0.000 0.926 656 K CB -0.249 32.304 32.500 0.088 0.000 0.713 656 K HN 0.464 nan 8.250 nan 0.000 0.444 657 E N -0.363 119.769 120.200 -0.114 0.000 2.077 657 E HA -0.208 4.097 4.350 -0.075 0.000 0.193 657 E C 2.150 178.614 176.600 -0.227 0.000 0.989 657 E CA 1.781 58.071 56.400 -0.184 0.000 0.800 657 E CB -1.649 27.993 29.700 -0.098 0.000 0.746 657 E HN 0.493 nan 8.360 nan 0.000 0.452 658 F N -0.050 119.797 119.950 -0.172 0.000 2.154 658 F HA 0.113 4.594 4.527 -0.075 0.000 0.301 658 F C 2.531 178.121 175.800 -0.351 0.000 1.087 658 F CA 1.818 59.664 58.000 -0.257 0.000 1.274 658 F CB -1.059 37.767 39.000 -0.290 0.000 1.009 658 F HN 0.322 nan 8.300 nan 0.000 0.485 659 F N 0.108 119.916 119.950 -0.236 0.000 2.234 659 F HA 0.141 4.624 4.527 -0.074 0.000 0.296 659 F C 2.744 178.174 175.800 -0.618 0.000 1.089 659 F CA 1.827 59.699 58.000 -0.214 0.000 1.343 659 F CB -1.085 37.960 39.000 0.074 0.000 1.040 659 F HN 0.243 nan 8.300 nan 0.000 0.498 660 R N 0.967 120.847 120.500 -1.034 0.000 2.083 660 R HA -0.077 4.218 4.340 -0.075 0.000 0.237 660 R C 2.118 178.099 176.300 -0.531 0.000 1.137 660 R CA 1.960 57.224 56.100 -1.393 0.000 0.951 660 R CB -2.132 27.535 30.300 -1.055 0.000 0.851 660 R HN 0.359 nan 8.270 nan 0.000 0.434 661 R N 0.642 120.939 120.500 -0.337 0.000 2.317 661 R HA 0.569 4.864 4.340 -0.075 0.000 0.208 661 R C 1.535 177.756 176.300 -0.133 0.000 0.914 661 R CA 0.808 56.801 56.100 -0.179 0.000 1.060 661 R CB -1.365 28.848 30.300 -0.145 0.000 1.015 661 R HN 0.958 nan 8.270 nan 0.000 0.498 662 S N -0.018 115.595 115.700 -0.145 0.000 2.565 662 S HA 0.520 4.945 4.470 -0.075 0.000 0.276 662 S C 1.119 175.706 174.600 -0.023 0.000 1.326 662 S CA 0.238 58.380 58.200 -0.097 0.000 1.045 662 S CB 0.682 63.813 63.200 -0.115 0.000 0.918 662 S HN 0.743 nan 8.310 nan 0.000 0.505 663 K N 1.106 121.493 120.400 -0.022 0.000 2.477 663 K HA 0.617 4.892 4.320 -0.075 0.000 0.208 663 K C 1.825 178.429 176.600 0.007 0.000 1.117 663 K CA 0.925 57.215 56.287 0.006 0.000 1.039 663 K CB -1.540 30.959 32.500 -0.002 0.000 0.937 663 K HN 1.446 nan 8.250 nan 0.000 0.570 664 I N -0.265 120.299 120.570 -0.010 0.000 2.091 664 I HA 0.126 4.251 4.170 -0.075 0.000 0.240 664 I C 2.259 178.381 176.117 0.008 0.000 1.046 664 I CA 3.550 64.841 61.300 -0.015 0.000 1.306 664 I CB -1.092 36.886 38.000 -0.037 0.000 1.018 664 I HN 1.339 nan 8.210 nan 0.000 0.404 665 A N -3.094 119.746 122.820 0.033 0.000 3.554 665 A HA 0.368 4.643 4.320 -0.075 0.000 0.103 665 A C 2.038 179.662 177.584 0.067 0.000 1.301 665 A CA 1.571 53.633 52.037 0.041 0.000 1.209 665 A CB -1.371 17.644 19.000 0.024 0.000 0.873 665 A HN 2.012 nan 8.150 nan 0.000 0.414 666 V N -0.578 119.375 119.914 0.065 0.000 2.358 666 V HA 0.195 4.270 4.120 -0.075 0.000 0.246 666 V C 3.106 179.297 176.094 0.161 0.000 1.047 666 V CA 3.821 66.177 62.300 0.093 0.000 1.035 666 V CB -1.716 30.147 31.823 0.067 0.000 0.658 666 V HN 1.874 nan 8.190 nan 0.000 0.452 667 F N 0.702 120.745 119.950 0.155 0.000 2.171 667 F HA -0.188 4.294 4.527 -0.075 0.000 0.300 667 F C 2.143 178.151 175.800 0.346 0.000 1.090 667 F CA 2.780 60.937 58.000 0.262 0.000 1.293 667 F CB -1.004 38.003 39.000 0.012 0.000 1.013 667 F HN 0.513 nan 8.300 nan 0.000 0.486 668 D N -0.710 119.820 120.400 0.217 0.000 2.104 668 D HA -0.211 4.384 4.640 -0.075 0.000 0.194 668 D C 2.170 178.618 176.300 0.247 0.000 0.994 668 D CA 1.750 55.887 54.000 0.229 0.000 0.830 668 D CB -0.457 40.427 40.800 0.140 0.000 0.959 668 D HN 0.482 nan 8.370 nan 0.000 0.452 669 K N -0.776 119.738 120.400 0.189 0.000 2.020 669 K HA -0.269 4.006 4.320 -0.075 0.000 0.212 669 K C 2.446 179.150 176.600 0.174 0.000 1.050 669 K CA 2.299 58.676 56.287 0.151 0.000 0.929 669 K CB -0.314 32.260 32.500 0.123 0.000 0.714 669 K HN 0.293 nan 8.250 nan 0.000 0.443 670 M N 0.291 120.048 119.600 0.261 0.000 2.117 670 M HA -0.153 4.282 4.480 -0.075 0.000 0.262 670 M C 2.036 178.469 176.300 0.222 0.000 1.065 670 M CA 1.917 57.392 55.300 0.292 0.000 1.114 670 M CB -1.970 30.848 32.600 0.363 0.000 1.361 670 M HN 0.599 nan 8.290 nan 0.000 0.408 671 W N 1.369 122.764 121.300 0.158 0.000 2.363 671 W HA -0.225 4.392 4.660 -0.072 0.000 0.296 671 W C 2.068 178.637 176.519 0.084 0.000 1.212 671 W CA 2.544 59.976 57.345 0.144 0.000 1.260 671 W CB -0.441 29.159 29.460 0.232 0.000 1.131 671 W HN 0.539 nan 8.180 nan 0.000 0.530 672 T N -0.545 114.009 114.554 0.001 0.000 2.788 672 T HA -0.278 4.027 4.350 -0.075 0.000 0.268 672 T C 1.965 176.543 174.700 -0.202 0.000 1.044 672 T CA 3.159 65.183 62.100 -0.128 0.000 1.139 672 T CB -1.411 67.456 68.868 -0.002 0.000 0.867 672 T HN 0.328 nan 8.240 nan 0.000 0.454 673 Y N 0.883 121.080 120.300 -0.172 0.000 2.133 673 Y HA 0.151 4.656 4.550 -0.075 0.000 0.287 673 Y C 2.931 178.606 175.900 -0.374 0.000 1.134 673 Y CA 1.937 59.882 58.100 -0.258 0.000 1.133 673 Y CB -1.008 37.277 38.460 -0.291 0.000 0.987 673 Y HN 0.431 nan 8.280 nan 0.000 0.502 674 M N 0.423 119.773 119.600 -0.418 0.000 2.080 674 M HA -0.237 4.198 4.480 -0.075 0.000 0.260 674 M C 2.686 178.681 176.300 -0.509 0.000 1.068 674 M CA 2.604 57.598 55.300 -0.510 0.000 1.109 674 M CB -0.390 32.024 32.600 -0.310 0.000 1.342 674 M HN 0.618 nan 8.290 nan 0.000 0.405 675 R N 0.247 120.350 120.500 -0.662 0.000 2.120 675 R HA -0.103 4.192 4.340 -0.075 0.000 0.234 675 R C 1.929 178.086 176.300 -0.238 0.000 1.123 675 R CA 2.149 57.926 56.100 -0.538 0.000 0.975 675 R CB -1.767 28.005 30.300 -0.879 0.000 0.866 675 R HN 0.717 nan 8.270 nan 0.000 0.446 676 S N -1.289 114.258 115.700 -0.254 0.000 2.497 676 S HA 0.525 4.950 4.470 -0.075 0.000 0.218 676 S C 1.270 175.779 174.600 -0.152 0.000 1.023 676 S CA 0.151 58.253 58.200 -0.163 0.000 0.913 676 S CB 0.108 63.221 63.200 -0.146 0.000 0.800 676 S HN 0.818 nan 8.310 nan 0.000 0.505 677 A N 1.619 124.310 122.820 -0.215 0.000 2.492 677 A HA 0.556 4.831 4.320 -0.075 0.000 0.254 677 A C 0.334 177.826 177.584 -0.153 0.000 1.091 677 A CA 0.414 52.327 52.037 -0.206 0.000 0.768 677 A CB -0.424 18.397 19.000 -0.299 0.000 1.028 677 A HN 0.744 nan 8.150 nan 0.000 0.498 678 E N 1.728 121.865 120.200 -0.105 0.000 2.248 678 E HA 0.691 4.996 4.350 -0.075 0.000 0.267 678 E C -1.058 175.511 176.600 -0.051 0.000 0.877 678 E CA -0.919 55.441 56.400 -0.066 0.000 0.759 678 E CB 0.011 29.683 29.700 -0.047 0.000 1.182 678 E HN 1.566 nan 8.360 nan 0.000 0.418 679 P HA 0.536 nan 4.420 nan 0.000 0.267 679 P C 0.610 177.885 177.300 -0.042 0.000 1.200 679 P CA 0.477 63.560 63.100 -0.028 0.000 0.772 679 P CB 0.828 32.516 31.700 -0.020 0.000 0.855 680 S N 0.059 115.745 115.700 -0.023 0.000 2.599 680 S HA -0.003 4.422 4.470 -0.075 0.000 0.303 680 S C 1.357 175.901 174.600 -0.092 0.000 1.267 680 S CA 0.210 58.392 58.200 -0.031 0.000 1.055 680 S CB -0.047 63.205 63.200 0.087 0.000 0.790 680 S HN 0.879 nan 8.310 nan 0.000 0.500 681 V N 3.623 123.359 119.914 -0.298 0.000 3.406 681 V HA 0.346 4.421 4.120 -0.075 0.000 0.263 681 V C 0.384 176.342 176.094 -0.228 0.000 1.172 681 V CA 0.144 62.268 62.300 -0.293 0.000 1.140 681 V CB -1.053 30.494 31.823 -0.461 0.000 0.784 681 V HN 0.611 nan 8.190 nan 0.000 0.467 682 F N 1.725 121.743 119.950 0.113 0.000 2.371 682 F HA 0.692 5.172 4.527 -0.077 0.000 0.329 682 F C 0.276 176.146 175.800 0.116 0.000 1.107 682 F CA -0.779 57.309 58.000 0.147 0.000 1.137 682 F CB 1.414 40.495 39.000 0.135 0.000 1.214 682 F HN 0.033 nan 8.300 nan 0.000 0.536 683 V N -0.916 119.205 119.914 0.345 0.000 3.001 683 V HA 0.837 4.912 4.120 -0.075 0.000 0.314 683 V C 0.355 176.570 176.094 0.201 0.000 1.099 683 V CA -0.784 61.641 62.300 0.209 0.000 0.989 683 V CB 1.187 33.098 31.823 0.147 0.000 1.040 683 V HN 0.822 nan 8.190 nan 0.000 0.434 684 R N 0.944 121.531 120.500 0.146 0.000 2.161 684 R HA 0.627 4.922 4.340 -0.075 0.000 0.213 684 R C 1.027 177.412 176.300 0.142 0.000 1.055 684 R CA 1.706 57.885 56.100 0.131 0.000 0.996 684 R CB -1.198 29.157 30.300 0.093 0.000 0.901 684 R HN 1.795 nan 8.270 nan 0.000 0.456 685 T N -2.518 112.122 114.554 0.143 0.000 2.896 685 T HA 0.506 4.811 4.350 -0.075 0.000 0.297 685 T C 1.041 175.848 174.700 0.179 0.000 1.108 685 T CA 0.118 62.312 62.100 0.155 0.000 1.004 685 T CB 1.493 70.426 68.868 0.109 0.000 1.159 685 T HN 0.015 nan 8.240 nan 0.000 0.499 686 S N 0.900 116.727 115.700 0.211 0.000 2.382 686 S HA 0.004 4.429 4.470 -0.075 0.000 0.228 686 S C 2.721 177.429 174.600 0.179 0.000 1.027 686 S CA 1.465 59.803 58.200 0.228 0.000 0.991 686 S CB -0.448 62.904 63.200 0.253 0.000 0.823 686 S HN 0.967 nan 8.310 nan 0.000 0.469 687 A N 1.367 124.272 122.820 0.141 0.000 1.978 687 A HA -0.097 4.178 4.320 -0.075 0.000 0.220 687 A C 2.129 179.752 177.584 0.065 0.000 1.170 687 A CA 2.033 54.133 52.037 0.105 0.000 0.636 687 A CB -1.049 18.004 19.000 0.088 0.000 0.810 687 A HN 0.627 nan 8.150 nan 0.000 0.448 688 E N -0.891 119.344 120.200 0.058 0.000 2.107 688 E HA 0.087 4.392 4.350 -0.075 0.000 0.191 688 E C 2.339 178.909 176.600 -0.049 0.000 0.982 688 E CA 1.340 57.747 56.400 0.011 0.000 0.809 688 E CB -1.642 28.072 29.700 0.024 0.000 0.756 688 E HN 0.716 nan 8.360 nan 0.000 0.459 689 G N 1.094 109.876 108.800 -0.031 0.000 2.505 689 G HA2 -0.290 3.625 3.960 -0.075 0.000 0.220 689 G HA3 -0.290 3.625 3.960 -0.075 0.000 0.220 689 G C 1.968 176.648 174.900 -0.367 0.000 1.145 689 G CA 2.212 47.170 45.100 -0.236 0.000 0.761 689 G HN 0.623 nan 8.290 nan 0.000 0.571 690 V N 1.560 121.407 119.914 -0.112 0.000 2.380 690 V HA -0.200 3.875 4.120 -0.075 0.000 0.251 690 V C 3.282 179.286 176.094 -0.149 0.000 1.063 690 V CA 2.011 64.268 62.300 -0.071 0.000 1.055 690 V CB -1.388 30.443 31.823 0.013 0.000 0.657 690 V HN 0.525 nan 8.190 nan 0.000 0.455 691 A N 0.605 123.325 122.820 -0.167 0.000 1.884 691 A HA -0.311 3.964 4.320 -0.075 0.000 0.219 691 A C 2.590 180.017 177.584 -0.261 0.000 1.197 691 A CA 3.618 55.553 52.037 -0.169 0.000 0.637 691 A CB -0.899 18.018 19.000 -0.138 0.000 0.827 691 A HN 0.583 nan 8.150 nan 0.000 0.450 692 R N -0.843 119.383 120.500 -0.458 0.000 2.075 692 R HA 0.044 4.339 4.340 -0.075 0.000 0.232 692 R C 2.282 178.199 176.300 -0.638 0.000 1.126 692 R CA 1.700 57.361 56.100 -0.732 0.000 0.963 692 R CB -1.875 27.584 30.300 -1.401 0.000 0.858 692 R HN 0.431 nan 8.270 nan 0.000 0.435 693 V N 1.253 120.905 119.914 -0.436 0.000 2.252 693 V HA -0.349 3.726 4.120 -0.075 0.000 0.249 693 V C 2.675 178.760 176.094 -0.016 0.000 1.056 693 V CA 2.515 64.822 62.300 0.011 0.000 1.022 693 V CB -0.580 31.322 31.823 0.132 0.000 0.641 693 V HN 0.591 nan 8.190 nan 0.000 0.445 694 R N 0.160 120.625 120.500 -0.058 0.000 2.152 694 R HA -0.100 4.194 4.340 -0.075 0.000 0.232 694 R C 2.243 178.519 176.300 -0.039 0.000 1.117 694 R CA 1.654 57.734 56.100 -0.033 0.000 0.981 694 R CB -0.303 29.975 30.300 -0.037 0.000 0.870 694 R HN 0.589 nan 8.270 nan 0.000 0.451 695 K N -0.037 120.317 120.400 -0.076 0.000 2.358 695 K HA 0.156 4.431 4.320 -0.075 0.000 0.197 695 K C 1.296 177.870 176.600 -0.044 0.000 1.025 695 K CA 0.410 56.660 56.287 -0.063 0.000 1.104 695 K CB 0.516 32.966 32.500 -0.084 0.000 0.855 695 K HN 0.028 nan 8.250 nan 0.000 0.531 696 S N 0.083 115.766 115.700 -0.028 0.000 2.557 696 S HA 0.304 4.729 4.470 -0.075 0.000 0.223 696 S C 1.059 175.686 174.600 0.045 0.000 0.969 696 S CA 0.529 58.740 58.200 0.019 0.000 0.927 696 S CB 0.402 63.648 63.200 0.077 0.000 0.806 696 S HN 0.930 nan 8.310 nan 0.000 0.489 697 K N 0.587 121.007 120.400 0.033 0.000 3.117 697 K HA -0.105 4.170 4.320 -0.075 0.000 0.269 697 K C 1.141 177.768 176.600 0.045 0.000 1.098 697 K CA 1.165 57.471 56.287 0.033 0.000 0.785 697 K CB -2.933 29.581 32.500 0.023 0.000 1.242 697 K HN 1.544 nan 8.250 nan 0.000 0.491 698 G N -3.695 105.144 108.800 0.064 0.000 2.176 698 G HA2 0.165 4.079 3.960 -0.075 0.000 0.253 698 G HA3 0.165 4.079 3.960 -0.075 0.000 0.253 698 G C 1.014 175.961 174.900 0.079 0.000 0.979 698 G CA 1.509 46.650 45.100 0.068 0.000 0.641 698 G HN 2.210 nan 8.290 nan 0.000 0.530 699 K N -1.088 119.371 120.400 0.098 0.000 2.358 699 K HA 0.662 4.937 4.320 -0.075 0.000 0.197 699 K C 0.179 176.874 176.600 0.158 0.000 1.025 699 K CA 0.682 57.029 56.287 0.100 0.000 1.104 699 K CB 0.312 32.859 32.500 0.079 0.000 0.855 699 K HN 1.043 nan 8.250 nan 0.000 0.531 700 Y N 0.107 120.435 120.300 0.047 0.000 2.346 700 Y HA 0.560 5.064 4.550 -0.076 0.000 0.332 700 Y C -0.531 175.427 175.900 0.098 0.000 0.985 700 Y CA -1.464 56.680 58.100 0.073 0.000 1.112 700 Y CB 1.862 40.345 38.460 0.038 0.000 1.170 700 Y HN 0.147 nan 8.280 nan 0.000 0.447 701 A N 5.111 127.923 122.820 -0.014 0.000 2.355 701 A HA 0.638 4.913 4.320 -0.075 0.000 0.324 701 A C -2.455 175.139 177.584 0.015 0.000 1.117 701 A CA -0.580 51.492 52.037 0.058 0.000 0.785 701 A CB 0.961 19.946 19.000 -0.025 0.000 1.254 701 A HN 0.707 nan 8.150 nan 0.000 0.453 702 Y N 1.226 121.541 120.300 0.025 0.000 2.350 702 Y HA 0.548 5.054 4.550 -0.073 0.000 0.338 702 Y C -0.349 175.574 175.900 0.037 0.000 0.961 702 Y CA -0.983 57.175 58.100 0.097 0.000 1.100 702 Y CB 1.356 40.002 38.460 0.311 0.000 1.179 702 Y HN 0.968 nan 8.280 nan 0.000 0.454 703 L N 7.597 128.628 121.223 -0.319 0.000 2.260 703 L HA 0.825 5.120 4.340 -0.075 0.000 0.289 703 L C -0.797 175.794 176.870 -0.465 0.000 1.057 703 L CA -0.389 54.266 54.840 -0.307 0.000 0.811 703 L CB -0.030 41.892 42.059 -0.227 0.000 1.184 703 L HN 0.909 nan 8.230 nan 0.000 0.429 704 L N 0.087 121.139 121.223 -0.285 0.000 2.654 704 L HA 0.925 5.220 4.340 -0.075 0.000 0.257 704 L C -0.436 176.428 176.870 -0.009 0.000 1.093 704 L CA -1.136 53.581 54.840 -0.206 0.000 0.903 704 L CB 1.585 43.456 42.059 -0.314 0.000 1.520 704 L HN 0.582 nan 8.230 nan 0.000 0.402 705 E N 0.609 120.839 120.200 0.049 0.000 2.415 705 E HA 0.145 4.450 4.350 -0.075 0.000 0.262 705 E C 0.979 177.641 176.600 0.104 0.000 1.038 705 E CA 0.419 56.862 56.400 0.071 0.000 0.921 705 E CB 1.048 30.817 29.700 0.115 0.000 0.950 705 E HN 0.698 nan 8.360 nan 0.000 0.438 706 S N 1.814 117.553 115.700 0.064 0.000 2.356 706 S HA -0.263 4.162 4.470 -0.075 0.000 0.223 706 S C 1.876 176.578 174.600 0.170 0.000 1.032 706 S CA 1.554 59.804 58.200 0.082 0.000 1.005 706 S CB -1.195 62.013 63.200 0.014 0.000 0.867 706 S HN 0.707 nan 8.310 nan 0.000 0.449 707 T N 1.116 115.781 114.554 0.184 0.000 2.597 707 T HA -0.215 4.090 4.350 -0.075 0.000 0.267 707 T C 1.764 176.826 174.700 0.604 0.000 1.053 707 T CA 1.922 64.246 62.100 0.372 0.000 1.165 707 T CB -0.744 68.404 68.868 0.468 0.000 0.863 707 T HN 0.296 nan 8.240 nan 0.000 0.427 708 M N 1.947 121.824 119.600 0.462 0.000 2.175 708 M HA 0.134 4.569 4.480 -0.075 0.000 0.264 708 M C 2.217 178.736 176.300 0.365 0.000 1.063 708 M CA 0.615 56.163 55.300 0.413 0.000 1.119 708 M CB -1.571 31.234 32.600 0.341 0.000 1.377 708 M HN 0.255 nan 8.290 nan 0.000 0.415 709 N N 0.769 119.648 118.700 0.297 0.000 2.043 709 N HA -0.179 4.516 4.740 -0.075 0.000 0.193 709 N C 1.555 177.230 175.510 0.275 0.000 1.037 709 N CA 1.615 54.813 53.050 0.248 0.000 0.851 709 N CB -0.102 38.493 38.487 0.181 0.000 1.027 709 N HN 0.495 nan 8.380 nan 0.000 0.422 710 E N -1.352 119.057 120.200 0.347 0.000 2.153 710 E HA -0.210 4.095 4.350 -0.075 0.000 0.194 710 E C 1.598 178.489 176.600 0.485 0.000 0.988 710 E CA 0.834 57.483 56.400 0.415 0.000 0.811 710 E CB -0.179 29.786 29.700 0.441 0.000 0.746 710 E HN 0.463 nan 8.360 nan 0.000 0.466 711 Y N 1.143 121.643 120.300 0.334 0.000 2.153 711 Y HA -0.163 4.342 4.550 -0.075 0.000 0.289 711 Y C 1.980 177.880 175.900 0.001 0.000 1.127 711 Y CA 1.083 59.155 58.100 -0.046 0.000 1.131 711 Y CB -0.002 38.234 38.460 -0.372 0.000 0.995 711 Y HN -0.047 nan 8.280 nan 0.000 0.505 712 I N 0.822 121.423 120.570 0.051 0.000 2.361 712 I HA -0.276 3.848 4.170 -0.075 0.000 0.251 712 I C 2.317 178.414 176.117 -0.032 0.000 1.133 712 I CA 1.657 62.943 61.300 -0.025 0.000 1.413 712 I CB -1.372 36.693 38.000 0.108 0.000 1.073 712 I HN 0.421 nan 8.210 nan 0.000 0.424 713 E N 0.702 120.931 120.200 0.047 0.000 2.265 713 E HA -0.207 4.098 4.350 -0.075 0.000 0.196 713 E C 1.306 177.921 176.600 0.026 0.000 0.996 713 E CA 0.817 57.254 56.400 0.061 0.000 0.832 713 E CB 0.250 30.022 29.700 0.120 0.000 0.756 713 E HN 0.463 nan 8.360 nan 0.000 0.491 714 Q N 0.395 120.174 119.800 -0.034 0.000 2.204 714 Q HA 0.127 4.422 4.340 -0.075 0.000 0.209 714 Q C -0.373 175.530 176.000 -0.160 0.000 0.861 714 Q CA 0.102 55.874 55.803 -0.051 0.000 0.971 714 Q CB 0.753 29.495 28.738 0.006 0.000 1.095 714 Q HN 0.025 nan 8.270 nan 0.000 0.486 715 R N 0.402 120.791 120.500 -0.186 0.000 2.778 715 R HA 0.505 4.800 4.340 -0.075 0.000 0.277 715 R C 0.150 176.399 176.300 -0.086 0.000 0.977 715 R CA -0.559 55.429 56.100 -0.187 0.000 0.950 715 R CB 0.165 30.301 30.300 -0.274 0.000 1.165 715 R HN -0.050 nan 8.270 nan 0.000 0.474 716 K N 2.354 122.717 120.400 -0.061 0.000 2.436 716 K HA 0.185 4.460 4.320 -0.075 0.000 0.275 716 K C -1.646 174.939 176.600 -0.024 0.000 0.999 716 K CA -0.798 55.470 56.287 -0.031 0.000 0.980 716 K CB -0.633 31.856 32.500 -0.019 0.000 0.919 716 K HN 0.488 nan 8.250 nan 0.000 0.484 717 P HA 0.198 nan 4.420 nan 0.000 0.256 717 P C -0.781 176.517 177.300 -0.003 0.000 1.384 717 P CA -0.127 62.969 63.100 -0.007 0.000 0.879 717 P CB -0.974 30.724 31.700 -0.003 0.000 1.403 718 c N 0.939 119.535 118.600 -0.007 0.000 4.454 718 c HA -0.101 4.424 4.570 -0.075 0.000 0.301 718 c C 1.148 175.246 174.090 0.013 0.000 1.366 718 c CA 0.870 57.200 56.329 0.003 0.000 2.016 718 c CB -3.054 39.459 42.510 0.005 0.000 1.253 718 c HN 0.516 nan 8.230 nan 0.000 0.770 719 D N -0.212 120.197 120.400 0.015 0.000 2.398 719 D HA 0.148 4.743 4.640 -0.075 0.000 0.210 719 D C 0.582 176.903 176.300 0.034 0.000 1.094 719 D CA 0.894 54.907 54.000 0.021 0.000 0.839 719 D CB 0.096 40.905 40.800 0.016 0.000 0.963 719 D HN 0.711 nan 8.370 nan 0.000 0.506 720 T N -1.516 113.063 114.554 0.041 0.000 2.942 720 T HA 0.726 5.031 4.350 -0.075 0.000 0.289 720 T C 0.073 174.813 174.700 0.066 0.000 1.044 720 T CA -0.935 61.202 62.100 0.062 0.000 1.023 720 T CB 2.238 71.153 68.868 0.078 0.000 1.123 720 T HN 0.214 nan 8.240 nan 0.000 0.512 721 M N -0.323 119.324 119.600 0.078 0.000 2.578 721 M HA 0.591 5.026 4.480 -0.075 0.000 0.276 721 M C -1.123 175.229 176.300 0.087 0.000 1.245 721 M CA -1.185 54.162 55.300 0.078 0.000 0.871 721 M CB 2.300 34.937 32.600 0.061 0.000 1.722 721 M HN 0.648 nan 8.290 nan 0.000 0.473 722 K N 2.044 122.498 120.400 0.090 0.000 2.276 722 K HA 0.590 4.865 4.320 -0.075 0.000 0.283 722 K C -1.064 175.570 176.600 0.055 0.000 1.044 722 K CA -0.531 55.805 56.287 0.082 0.000 0.944 722 K CB 0.919 33.476 32.500 0.094 0.000 1.012 722 K HN 0.666 nan 8.250 nan 0.000 0.472 723 V N 0.590 120.529 119.914 0.042 0.000 2.823 723 V HA 0.844 4.918 4.120 -0.075 0.000 0.312 723 V C 0.199 176.301 176.094 0.012 0.000 1.072 723 V CA -0.165 62.149 62.300 0.025 0.000 0.937 723 V CB 0.793 32.628 31.823 0.020 0.000 1.013 723 V HN 1.091 nan 8.190 nan 0.000 0.430 724 G N 1.734 110.537 108.800 0.006 0.000 2.877 724 G HA2 0.291 4.206 3.960 -0.075 0.000 0.279 724 G HA3 0.291 4.206 3.960 -0.075 0.000 0.279 724 G C 0.308 175.206 174.900 -0.004 0.000 1.431 724 G CA 0.022 45.121 45.100 -0.003 0.000 0.883 724 G HN 2.077 nan 8.290 nan 0.000 0.547 725 G N -0.494 108.299 108.800 -0.011 0.000 2.588 725 G HA2 0.488 4.402 3.960 -0.075 0.000 0.278 725 G HA3 0.488 4.402 3.960 -0.075 0.000 0.278 725 G C 0.145 175.032 174.900 -0.021 0.000 1.307 725 G CA -0.055 45.034 45.100 -0.017 0.000 1.016 725 G HN 0.868 nan 8.290 nan 0.000 0.503 726 N N -0.766 117.915 118.700 -0.032 0.000 2.529 726 N HA 0.201 4.896 4.740 -0.075 0.000 0.278 726 N C 0.940 176.417 175.510 -0.055 0.000 1.146 726 N CA -0.637 52.388 53.050 -0.042 0.000 0.980 726 N CB 1.742 40.195 38.487 -0.058 0.000 1.124 726 N HN 0.126 nan 8.380 nan 0.000 0.458 727 L N 0.458 121.643 121.223 -0.063 0.000 2.341 727 L HA 0.059 4.354 4.340 -0.075 0.000 0.214 727 L C 0.713 177.513 176.870 -0.117 0.000 1.115 727 L CA 1.118 55.908 54.840 -0.084 0.000 0.820 727 L CB -0.546 41.460 42.059 -0.088 0.000 0.944 727 L HN 0.670 nan 8.230 nan 0.000 0.452 728 D N -3.574 116.752 120.400 -0.123 0.000 2.752 728 D HA 0.369 4.964 4.640 -0.075 0.000 0.313 728 D C -0.897 175.326 176.300 -0.129 0.000 1.225 728 D CA -0.691 53.228 54.000 -0.135 0.000 0.976 728 D CB 1.217 41.915 40.800 -0.170 0.000 1.443 728 D HN -0.258 nan 8.370 nan 0.000 0.515 729 S N -0.625 114.993 115.700 -0.136 0.000 2.672 729 S HA 0.640 5.065 4.470 -0.075 0.000 0.291 729 S C -0.605 173.894 174.600 -0.169 0.000 1.145 729 S CA -0.939 57.173 58.200 -0.145 0.000 1.013 729 S CB 1.319 64.446 63.200 -0.122 0.000 1.017 729 S HN 0.675 nan 8.310 nan 0.000 0.487 730 K N 0.992 121.265 120.400 -0.211 0.000 2.428 730 K HA 0.821 5.096 4.320 -0.075 0.000 0.279 730 K C -0.810 175.596 176.600 -0.324 0.000 1.041 730 K CA -1.055 55.086 56.287 -0.243 0.000 0.887 730 K CB 1.214 33.575 32.500 -0.233 0.000 1.535 730 K HN 0.657 nan 8.250 nan 0.000 0.417 731 G N 0.174 108.758 108.800 -0.359 0.000 2.706 731 G HA2 0.553 4.468 3.960 -0.075 0.000 0.297 731 G HA3 0.553 4.468 3.960 -0.075 0.000 0.297 731 G C -1.911 172.734 174.900 -0.424 0.000 1.403 731 G CA -0.552 44.290 45.100 -0.429 0.000 0.954 731 G HN 0.280 nan 8.290 nan 0.000 0.500 732 Y N 0.159 120.163 120.300 -0.493 0.000 2.304 732 Y HA 0.644 5.160 4.550 -0.056 0.000 0.328 732 Y C 0.962 176.543 175.900 -0.531 0.000 1.123 732 Y CA -0.809 56.948 58.100 -0.572 0.000 1.218 732 Y CB 1.936 39.850 38.460 -0.910 0.000 1.207 732 Y HN 0.676 nan 8.280 nan 0.000 0.495 733 G N 2.701 111.572 108.800 0.119 0.000 2.563 733 G HA2 0.562 4.477 3.960 -0.075 0.000 0.302 733 G HA3 0.562 4.477 3.960 -0.075 0.000 0.302 733 G C -1.280 174.019 174.900 0.664 0.000 1.301 733 G CA -0.899 44.441 45.100 0.400 0.000 0.965 733 G HN 0.387 nan 8.290 nan 0.000 0.480 734 I N 1.434 122.326 120.570 0.536 0.000 2.533 734 I HA 0.356 4.480 4.170 -0.075 0.000 0.284 734 I C 0.876 177.099 176.117 0.176 0.000 1.109 734 I CA -0.432 61.030 61.300 0.271 0.000 1.412 734 I CB 0.500 38.574 38.000 0.124 0.000 1.396 734 I HN 0.500 nan 8.210 nan 0.000 0.543 735 A N 5.984 128.811 122.820 0.011 0.000 2.325 735 A HA 0.872 5.147 4.320 -0.075 0.000 0.333 735 A C 0.126 177.577 177.584 -0.222 0.000 1.155 735 A CA -0.348 51.527 52.037 -0.270 0.000 0.814 735 A CB 1.192 19.898 19.000 -0.490 0.000 1.206 735 A HN 0.795 nan 8.150 nan 0.000 0.482 736 T N -0.598 113.795 114.554 -0.267 0.000 2.864 736 T HA 0.742 5.047 4.350 -0.075 0.000 0.299 736 T C -3.252 171.303 174.700 -0.240 0.000 1.166 736 T CA -1.994 59.981 62.100 -0.208 0.000 1.007 736 T CB 1.465 70.243 68.868 -0.150 0.000 1.219 736 T HN 0.304 nan 8.240 nan 0.000 0.506 737 P HA 0.244 nan 4.420 nan 0.000 0.269 737 P C -0.414 176.781 177.300 -0.176 0.000 1.209 737 P CA -0.507 62.471 63.100 -0.203 0.000 0.776 737 P CB 0.370 31.975 31.700 -0.159 0.000 0.876 738 K N 1.787 122.079 120.400 -0.179 0.000 2.472 738 K HA 0.198 4.473 4.320 -0.075 0.000 0.280 738 K C 1.283 177.822 176.600 -0.101 0.000 1.028 738 K CA 1.275 57.478 56.287 -0.140 0.000 1.045 738 K CB -0.732 31.687 32.500 -0.134 0.000 0.902 738 K HN 0.770 nan 8.250 nan 0.000 0.478 739 G N 2.050 110.802 108.800 -0.081 0.000 2.205 739 G HA2 -0.324 3.591 3.960 -0.075 0.000 0.261 739 G HA3 -0.324 3.591 3.960 -0.075 0.000 0.261 739 G C 0.162 175.026 174.900 -0.060 0.000 0.980 739 G CA 0.442 45.506 45.100 -0.060 0.000 0.632 739 G HN 0.730 nan 8.290 nan 0.000 0.533 740 S N 0.448 116.102 115.700 -0.077 0.000 2.563 740 S HA 0.510 4.935 4.470 -0.075 0.000 0.294 740 S C 2.051 176.616 174.600 -0.059 0.000 1.279 740 S CA 0.942 59.096 58.200 -0.076 0.000 1.069 740 S CB 0.641 63.780 63.200 -0.101 0.000 0.828 740 S HN 1.694 nan 8.310 nan 0.000 0.497 741 S N 4.374 120.044 115.700 -0.051 0.000 2.370 741 S HA -0.133 4.292 4.470 -0.075 0.000 0.226 741 S C 1.679 176.261 174.600 -0.030 0.000 1.033 741 S CA 1.697 59.876 58.200 -0.034 0.000 1.011 741 S CB -0.643 62.540 63.200 -0.028 0.000 0.852 741 S HN 0.792 nan 8.310 nan 0.000 0.457 742 L N 1.876 123.068 121.223 -0.052 0.000 2.187 742 L HA 0.040 4.335 4.340 -0.075 0.000 0.213 742 L C 2.365 179.222 176.870 -0.022 0.000 1.100 742 L CA 1.614 56.424 54.840 -0.051 0.000 0.765 742 L CB -1.161 40.819 42.059 -0.132 0.000 0.904 742 L HN 0.349 nan 8.230 nan 0.000 0.437 743 G N -0.898 107.881 108.800 -0.034 0.000 2.491 743 G HA2 -0.450 3.465 3.960 -0.075 0.000 0.218 743 G HA3 -0.450 3.465 3.960 -0.075 0.000 0.218 743 G C 1.463 176.367 174.900 0.008 0.000 1.180 743 G CA 1.276 46.364 45.100 -0.020 0.000 0.774 743 G HN 0.589 nan 8.290 nan 0.000 0.562 744 N N 1.290 119.995 118.700 0.008 0.000 2.037 744 N HA -0.025 4.670 4.740 -0.075 0.000 0.196 744 N C 2.629 178.157 175.510 0.029 0.000 1.034 744 N CA 3.044 56.104 53.050 0.017 0.000 0.861 744 N CB -0.906 37.589 38.487 0.013 0.000 1.039 744 N HN 0.684 nan 8.380 nan 0.000 0.427 745 A N 0.471 123.315 122.820 0.040 0.000 1.873 745 A HA 0.105 4.380 4.320 -0.075 0.000 0.215 745 A C 2.791 180.414 177.584 0.066 0.000 1.186 745 A CA 2.675 54.747 52.037 0.059 0.000 0.616 745 A CB -0.941 18.110 19.000 0.085 0.000 0.823 745 A HN 1.261 nan 8.150 nan 0.000 0.442 746 V N -0.634 119.326 119.914 0.076 0.000 2.407 746 V HA -0.261 3.814 4.120 -0.075 0.000 0.248 746 V C 2.043 178.167 176.094 0.050 0.000 1.055 746 V CA 2.727 65.073 62.300 0.076 0.000 1.049 746 V CB -1.435 30.434 31.823 0.077 0.000 0.662 746 V HN 0.575 nan 8.190 nan 0.000 0.455 747 N N 1.108 119.837 118.700 0.048 0.000 2.069 747 N HA -0.140 4.555 4.740 -0.075 0.000 0.191 747 N C 1.673 177.201 175.510 0.030 0.000 1.031 747 N CA 2.415 55.495 53.050 0.050 0.000 0.852 747 N CB -0.553 37.963 38.487 0.047 0.000 1.018 747 N HN 0.599 nan 8.380 nan 0.000 0.423 748 L N -0.341 120.893 121.223 0.020 0.000 2.131 748 L HA -0.083 4.211 4.340 -0.075 0.000 0.210 748 L C 2.466 179.315 176.870 -0.035 0.000 1.092 748 L CA 1.137 55.977 54.840 0.001 0.000 0.759 748 L CB -0.672 41.392 42.059 0.010 0.000 0.903 748 L HN 0.249 nan 8.230 nan 0.000 0.435 749 A N -0.119 122.678 122.820 -0.039 0.000 1.902 749 A HA -0.138 4.137 4.320 -0.075 0.000 0.217 749 A C 2.365 179.879 177.584 -0.118 0.000 1.181 749 A CA 1.722 53.684 52.037 -0.124 0.000 0.623 749 A CB -0.782 18.182 19.000 -0.061 0.000 0.818 749 A HN 0.180 nan 8.150 nan 0.000 0.443 750 V N 0.275 120.172 119.914 -0.029 0.000 2.295 750 V HA -0.278 3.796 4.120 -0.075 0.000 0.246 750 V C 2.584 178.687 176.094 0.014 0.000 1.049 750 V CA 2.002 64.314 62.300 0.021 0.000 1.024 750 V CB -0.820 31.065 31.823 0.103 0.000 0.648 750 V HN 0.573 nan 8.190 nan 0.000 0.447 751 L N -0.264 120.961 121.223 0.003 0.000 2.012 751 L HA -0.257 4.037 4.340 -0.075 0.000 0.210 751 L C 2.604 179.457 176.870 -0.029 0.000 1.073 751 L CA 2.242 57.081 54.840 -0.001 0.000 0.748 751 L CB -0.693 41.366 42.059 -0.000 0.000 0.891 751 L HN 0.325 nan 8.230 nan 0.000 0.431 752 K N 0.616 120.970 120.400 -0.076 0.000 2.009 752 K HA -0.202 4.073 4.320 -0.075 0.000 0.210 752 K C 2.140 178.675 176.600 -0.109 0.000 1.049 752 K CA 1.490 57.708 56.287 -0.115 0.000 0.929 752 K CB -0.155 32.209 32.500 -0.228 0.000 0.714 752 K HN 0.176 nan 8.250 nan 0.000 0.440 753 L N 0.782 121.924 121.223 -0.135 0.000 2.083 753 L HA -0.195 4.100 4.340 -0.075 0.000 0.209 753 L C 2.398 179.266 176.870 -0.004 0.000 1.083 753 L CA 1.262 56.056 54.840 -0.076 0.000 0.752 753 L CB -0.610 41.403 42.059 -0.076 0.000 0.899 753 L HN 0.348 nan 8.230 nan 0.000 0.433 754 N N 0.463 119.173 118.700 0.017 0.000 2.058 754 N HA -0.212 4.483 4.740 -0.075 0.000 0.191 754 N C 1.742 177.267 175.510 0.026 0.000 1.037 754 N CA 1.577 54.653 53.050 0.043 0.000 0.848 754 N CB 0.003 38.522 38.487 0.054 0.000 1.021 754 N HN 0.276 nan 8.380 nan 0.000 0.422 755 E N -0.239 119.966 120.200 0.010 0.000 2.118 755 E HA -0.207 4.098 4.350 -0.075 0.000 0.195 755 E C 1.700 178.307 176.600 0.012 0.000 0.992 755 E CA 1.010 57.415 56.400 0.008 0.000 0.804 755 E CB -0.140 29.561 29.700 0.000 0.000 0.741 755 E HN 0.590 nan 8.360 nan 0.000 0.458 756 Q N -0.794 119.012 119.800 0.010 0.000 2.482 756 Q HA 0.024 4.319 4.340 -0.075 0.000 0.209 756 Q C 1.099 177.116 176.000 0.029 0.000 0.961 756 Q CA 0.482 56.297 55.803 0.020 0.000 0.945 756 Q CB 0.571 29.323 28.738 0.023 0.000 1.012 756 Q HN 0.433 nan 8.270 nan 0.000 0.515 757 G N 0.958 109.778 108.800 0.033 0.000 2.159 757 G HA2 -0.315 3.599 3.960 -0.075 0.000 0.256 757 G HA3 -0.315 3.599 3.960 -0.075 0.000 0.256 757 G C 0.537 175.471 174.900 0.058 0.000 0.977 757 G CA 0.406 45.533 45.100 0.045 0.000 0.652 757 G HN 0.402 nan 8.290 nan 0.000 0.531 758 L N 0.220 121.474 121.223 0.052 0.000 2.056 758 L HA 0.182 4.477 4.340 -0.075 0.000 0.207 758 L C 2.857 179.774 176.870 0.080 0.000 1.078 758 L CA 2.080 56.954 54.840 0.055 0.000 0.749 758 L CB -0.220 41.860 42.059 0.035 0.000 0.901 758 L HN 0.402 nan 8.230 nan 0.000 0.433 759 L N -0.647 120.636 121.223 0.101 0.000 2.046 759 L HA -0.227 4.068 4.340 -0.075 0.000 0.208 759 L C 2.203 179.210 176.870 0.229 0.000 1.077 759 L CA 1.304 56.254 54.840 0.183 0.000 0.747 759 L CB -0.923 41.270 42.059 0.224 0.000 0.896 759 L HN 0.322 nan 8.230 nan 0.000 0.432 760 D N 0.221 120.715 120.400 0.157 0.000 2.144 760 D HA -0.144 4.451 4.640 -0.075 0.000 0.200 760 D C 2.183 178.587 176.300 0.173 0.000 0.978 760 D CA 1.060 55.148 54.000 0.148 0.000 0.833 760 D CB -0.014 40.845 40.800 0.098 0.000 0.961 760 D HN 0.263 nan 8.370 nan 0.000 0.470 761 K N 0.052 120.539 120.400 0.146 0.000 2.032 761 K HA -0.124 4.150 4.320 -0.075 0.000 0.209 761 K C 2.075 178.788 176.600 0.189 0.000 1.048 761 K CA 0.635 57.005 56.287 0.139 0.000 0.927 761 K CB -0.103 32.453 32.500 0.094 0.000 0.712 761 K HN -0.001 nan 8.250 nan 0.000 0.441 762 L N 1.545 122.903 121.223 0.226 0.000 2.046 762 L HA -0.177 4.118 4.340 -0.075 0.000 0.208 762 L C 2.291 179.547 176.870 0.643 0.000 1.077 762 L CA 1.692 56.740 54.840 0.347 0.000 0.747 762 L CB -0.496 41.610 42.059 0.078 0.000 0.896 762 L HN 0.113 nan 8.230 nan 0.000 0.432 763 K N -0.627 120.120 120.400 0.579 0.000 2.057 763 K HA -0.177 4.097 4.320 -0.075 0.000 0.207 763 K C 1.961 178.783 176.600 0.370 0.000 1.049 763 K CA 1.281 57.818 56.287 0.418 0.000 0.931 763 K CB -0.003 32.503 32.500 0.011 0.000 0.714 763 K HN 0.299 nan 8.250 nan 0.000 0.440 764 N N 1.455 120.355 118.700 0.333 0.000 2.120 764 N HA -0.198 4.496 4.740 -0.075 0.000 0.188 764 N C 1.644 177.316 175.510 0.270 0.000 1.024 764 N CA 1.210 54.493 53.050 0.387 0.000 0.852 764 N CB -0.176 38.492 38.487 0.302 0.000 1.003 764 N HN 0.312 nan 8.380 nan 0.000 0.424 765 K N -0.163 120.339 120.400 0.170 0.000 2.002 765 K HA -0.136 4.139 4.320 -0.075 0.000 0.209 765 K C 1.723 178.231 176.600 -0.153 0.000 1.048 765 K CA 1.315 57.556 56.287 -0.077 0.000 0.930 765 K CB -0.212 32.143 32.500 -0.241 0.000 0.714 765 K HN 0.173 nan 8.250 nan 0.000 0.438 766 W N -0.724 120.729 121.300 0.255 0.000 2.658 766 W HA 0.034 4.645 4.660 -0.083 0.000 0.263 766 W C 1.972 178.527 176.519 0.060 0.000 1.274 766 W CA -0.338 57.097 57.345 0.150 0.000 1.343 766 W CB -0.003 29.530 29.460 0.123 0.000 1.106 766 W HN 0.204 nan 8.180 nan 0.000 0.615 767 W N -2.041 119.257 121.300 -0.004 0.000 2.580 767 W HA -0.047 4.591 4.660 -0.037 0.000 0.287 767 W C 1.389 177.725 176.519 -0.306 0.000 1.175 767 W CA 0.947 58.124 57.345 -0.280 0.000 1.409 767 W CB -0.498 28.379 29.460 -0.971 0.000 1.101 767 W HN -0.055 nan 8.180 nan 0.000 0.558 768 Y N -0.080 120.425 120.300 0.341 0.000 2.569 768 Y HA 0.043 4.542 4.550 -0.085 0.000 0.278 768 Y C 2.035 177.995 175.900 0.100 0.000 1.130 768 Y CA 0.038 58.252 58.100 0.190 0.000 1.280 768 Y CB -1.257 37.306 38.460 0.170 0.000 1.379 768 Y HN -0.291 nan 8.280 nan 0.000 0.508 769 D N 1.093 121.625 120.400 0.220 0.000 2.133 769 D HA -0.174 4.421 4.640 -0.075 0.000 0.192 769 D C 1.124 177.444 176.300 0.033 0.000 1.001 769 D CA 1.746 55.797 54.000 0.086 0.000 0.844 769 D CB -0.278 40.533 40.800 0.018 0.000 0.944 769 D HN 0.302 nan 8.370 nan 0.000 0.447 770 K N 0.207 120.614 120.400 0.012 0.000 2.437 770 K HA 0.236 4.511 4.320 -0.075 0.000 0.198 770 K C 0.753 177.364 176.600 0.019 0.000 1.024 770 K CA -0.199 56.084 56.287 -0.007 0.000 1.148 770 K CB 0.806 33.281 32.500 -0.041 0.000 0.860 770 K HN -0.002 nan 8.250 nan 0.000 0.515 771 G N 1.162 109.988 108.800 0.044 0.000 2.370 771 G HA2 0.004 3.918 3.960 -0.075 0.000 0.272 771 G HA3 0.004 3.918 3.960 -0.075 0.000 0.272 771 G C -0.023 174.882 174.900 0.009 0.000 1.208 771 G CA -0.428 44.684 45.100 0.021 0.000 0.856 771 G HN 0.246 nan 8.290 nan 0.000 0.500 772 E N 0.536 120.720 120.200 -0.026 0.000 2.494 772 E HA 0.075 4.380 4.350 -0.075 0.000 0.193 772 E C 0.367 176.964 176.600 -0.005 0.000 1.074 772 E CA -0.087 56.303 56.400 -0.017 0.000 0.867 772 E CB 0.081 29.762 29.700 -0.032 0.000 0.924 772 E HN 0.412 nan 8.360 nan 0.000 0.502 773 c N 0.000 118.604 118.600 0.007 0.000 2.653 773 c HA 0.000 4.525 4.570 -0.075 0.000 0.325 773 c CA 0.000 56.340 56.329 0.018 0.000 1.963 773 c CB 0.000 42.520 42.510 0.018 0.000 2.134 773 c HN 0.000 nan 8.230 nan 0.000 0.568