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 1zm9_1_D DATA FIRST_RESID 399 DATA SEQUENCE EFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPG 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 399 E HA 0.000 nan 4.350 nan 0.000 0.291 399 E C 0.000 176.287 176.600 -0.522 0.000 1.382 399 E CA 0.000 56.188 56.400 -0.354 0.000 0.976 399 E CB 0.000 29.600 29.700 -0.167 0.000 0.812 400 F N 1.261 121.153 119.950 -0.096 0.000 2.668 400 F HA 0.316 4.843 4.527 0.000 0.000 0.301 400 F C 1.517 177.292 175.800 -0.041 0.000 1.106 400 F CA -0.154 57.775 58.000 -0.119 0.000 1.289 400 F CB 0.779 39.640 39.000 -0.231 0.000 1.006 400 F HN 0.586 nan 8.300 nan 0.000 0.535 401 L N -0.089 121.212 121.223 0.130 0.000 2.611 401 L HA 0.355 4.695 4.340 0.000 0.000 0.229 401 L C 1.361 178.383 176.870 0.253 0.000 1.137 401 L CA 0.156 55.152 54.840 0.259 0.000 0.901 401 L CB -0.894 41.276 42.059 0.185 0.000 1.098 401 L HN 0.327 nan 8.230 nan 0.000 0.456 402 G N 1.400 110.265 108.800 0.108 0.000 2.698 402 G HA2 -0.255 3.705 3.960 0.000 0.000 0.233 402 G HA3 -0.255 3.705 3.960 0.000 0.000 0.233 402 G C -0.971 173.953 174.900 0.041 0.000 1.352 402 G CA -0.060 45.061 45.100 0.036 0.000 0.879 402 G HN 0.451 nan 8.290 nan 0.000 0.567 403 D N -1.267 119.140 120.400 0.012 0.000 2.527 403 D HA 0.726 5.366 4.640 0.000 0.000 0.233 403 D C 0.404 176.716 176.300 0.020 0.000 1.063 403 D CA 0.111 54.123 54.000 0.021 0.000 0.880 403 D CB 1.457 42.259 40.800 0.003 0.000 1.457 403 D HN 2.108 nan 8.370 nan 0.000 0.475 404 G N -0.318 108.503 108.800 0.034 0.000 2.511 404 G HA2 0.522 4.482 3.960 0.000 0.000 0.230 404 G HA3 0.522 4.482 3.960 0.000 0.000 0.230 404 G C 0.343 175.274 174.900 0.052 0.000 1.264 404 G CA 0.231 45.350 45.100 0.032 0.000 0.866 404 G HN 1.537 nan 8.290 nan 0.000 0.523 405 G N 0.181 109.010 108.800 0.049 0.000 2.854 405 G HA2 0.221 4.181 3.960 0.000 0.000 0.686 405 G HA3 0.221 4.181 3.960 0.000 0.000 0.686 405 G C -0.087 174.856 174.900 0.070 0.000 1.202 405 G CA 0.148 45.278 45.100 0.050 0.000 0.878 405 G HN 1.168 nan 8.290 nan 0.000 0.583 406 D N -0.187 120.243 120.400 0.051 0.000 2.730 406 D HA 0.232 4.872 4.640 0.000 0.000 0.225 406 D C 0.938 177.272 176.300 0.056 0.000 1.107 406 D CA 0.544 54.574 54.000 0.050 0.000 0.837 406 D CB 0.710 41.504 40.800 -0.009 0.000 1.171 406 D HN 0.469 nan 8.370 nan 0.000 0.498 407 V N 2.239 122.213 119.914 0.102 0.000 2.481 407 V HA 0.562 4.682 4.120 0.000 0.000 0.286 407 V C 0.267 176.293 176.094 -0.113 0.000 1.042 407 V CA -0.315 62.013 62.300 0.046 0.000 0.928 407 V CB 1.364 33.233 31.823 0.077 0.000 0.986 407 V HN 0.790 nan 8.190 nan 0.000 0.462 408 S N 3.691 119.232 115.700 -0.264 0.000 2.556 408 S HA 0.772 5.242 4.470 0.000 0.000 0.271 408 S C -1.282 173.062 174.600 -0.427 0.000 1.135 408 S CA -0.746 57.228 58.200 -0.376 0.000 0.858 408 S CB 1.537 64.631 63.200 -0.177 0.000 1.114 408 S HN 0.225 nan 8.310 nan 0.000 0.468 409 F N 1.824 121.807 119.950 0.055 0.000 2.420 409 F HA 0.777 5.304 4.527 0.000 0.000 0.342 409 F C 0.897 176.725 175.800 0.046 0.000 1.113 409 F CA -0.385 57.644 58.000 0.048 0.000 1.059 409 F CB 1.891 40.921 39.000 0.049 0.000 1.128 409 F HN 0.810 nan 8.300 nan 0.000 0.475 410 S N 1.024 116.869 115.700 0.243 0.000 2.569 410 S HA 0.286 4.756 4.470 0.000 0.000 0.280 410 S C 0.562 175.239 174.600 0.128 0.000 1.111 410 S CA -0.379 57.910 58.200 0.149 0.000 0.887 410 S CB 1.802 65.063 63.200 0.102 0.000 1.095 410 S HN 0.676 nan 8.310 nan 0.000 0.476 411 T N 1.380 115.991 114.554 0.096 0.000 2.929 411 T HA -0.030 4.320 4.350 0.000 0.000 0.271 411 T C 1.614 176.356 174.700 0.069 0.000 1.085 411 T CA 1.543 63.687 62.100 0.074 0.000 1.125 411 T CB -0.420 68.482 68.868 0.057 0.000 0.874 411 T HN 0.626 nan 8.240 nan 0.000 0.494 412 R N -0.388 120.156 120.500 0.074 0.000 2.299 412 R HA 0.286 4.626 4.340 0.000 0.000 0.197 412 R C 0.754 177.106 176.300 0.085 0.000 0.971 412 R CA 0.599 56.740 56.100 0.069 0.000 1.030 412 R CB 0.073 30.410 30.300 0.061 0.000 0.932 412 R HN 0.460 nan 8.270 nan 0.000 0.477 413 G N -1.047 107.818 108.800 0.107 0.000 2.347 413 G HA2 -0.144 3.816 3.960 0.000 0.000 0.477 413 G HA3 -0.144 3.816 3.960 0.000 0.000 0.477 413 G C -1.124 173.880 174.900 0.174 0.000 1.349 413 G CA -0.908 44.272 45.100 0.134 0.000 1.000 413 G HN 0.008 nan 8.290 nan 0.000 0.605 414 T N 2.420 117.105 114.554 0.219 0.000 2.794 414 T HA 0.470 4.820 4.350 0.000 0.000 0.296 414 T C 0.239 175.051 174.700 0.186 0.000 0.949 414 T CA -0.231 62.016 62.100 0.245 0.000 1.101 414 T CB 1.143 70.202 68.868 0.317 0.000 0.905 414 T HN 0.495 nan 8.240 nan 0.000 0.516 415 Q N 3.041 122.906 119.800 0.107 0.000 2.288 415 Q HA 0.176 4.516 4.340 0.000 0.000 0.254 415 Q C 0.339 176.424 176.000 0.141 0.000 0.932 415 Q CA -0.201 55.661 55.803 0.099 0.000 0.902 415 Q CB 0.409 29.174 28.738 0.044 0.000 1.203 415 Q HN 0.624 nan 8.270 nan 0.000 0.415 416 N N 1.973 120.764 118.700 0.151 0.000 2.681 416 N HA -0.193 4.547 4.740 0.000 0.000 0.259 416 N C -1.424 174.277 175.510 0.318 0.000 1.066 416 N CA 0.721 53.873 53.050 0.170 0.000 0.717 416 N CB -0.598 37.969 38.487 0.132 0.000 0.885 416 N HN 0.731 nan 8.380 nan 0.000 0.547 417 W N 1.503 122.829 121.300 0.044 0.000 2.533 417 W HA 0.143 4.803 4.660 0.000 0.000 0.293 417 W C -0.345 176.211 176.519 0.062 0.000 1.052 417 W CA -0.192 57.188 57.345 0.059 0.000 1.118 417 W CB 0.503 30.015 29.460 0.086 0.000 0.972 417 W HN 0.154 nan 8.180 nan 0.000 0.300 418 T N -0.922 113.524 114.554 -0.180 0.000 2.897 418 T HA 0.377 4.727 4.350 0.000 0.000 0.278 418 T C 0.923 175.443 174.700 -0.300 0.000 0.981 418 T CA -0.478 61.531 62.100 -0.153 0.000 0.973 418 T CB 1.948 70.754 68.868 -0.103 0.000 1.092 418 T HN 0.038 nan 8.240 nan 0.000 0.543 419 V N 1.101 120.916 119.914 -0.165 0.000 2.307 419 V HA -0.110 4.010 4.120 0.000 0.000 0.245 419 V C 2.924 178.899 176.094 -0.199 0.000 1.045 419 V CA 1.690 63.894 62.300 -0.161 0.000 1.024 419 V CB -0.892 30.886 31.823 -0.076 0.000 0.651 419 V HN 0.849 nan 8.190 nan 0.000 0.449 420 E N 0.238 120.345 120.200 -0.155 0.000 2.114 420 E HA -0.294 4.056 4.350 0.000 0.000 0.199 420 E C 2.319 178.800 176.600 -0.200 0.000 1.008 420 E CA 1.641 57.958 56.400 -0.138 0.000 0.810 420 E CB -0.349 29.292 29.700 -0.098 0.000 0.739 420 E HN 0.535 nan 8.360 nan 0.000 0.456 421 R N 0.624 120.940 120.500 -0.307 0.000 2.115 421 R HA -0.032 4.308 4.340 0.000 0.000 0.230 421 R C 2.564 178.536 176.300 -0.547 0.000 1.111 421 R CA 0.537 56.391 56.100 -0.409 0.000 0.976 421 R CB -0.220 29.779 30.300 -0.503 0.000 0.870 421 R HN 0.172 nan 8.270 nan 0.000 0.445 422 L N 0.849 121.676 121.223 -0.659 0.000 1.994 422 L HA -0.183 4.157 4.340 0.000 0.000 0.208 422 L C 2.081 178.861 176.870 -0.150 0.000 1.071 422 L CA 1.518 56.084 54.840 -0.457 0.000 0.745 422 L CB -0.349 41.544 42.059 -0.278 0.000 0.892 422 L HN 0.349 nan 8.230 nan 0.000 0.431 423 L N -0.376 120.767 121.223 -0.133 0.000 2.081 423 L HA -0.295 4.045 4.340 0.000 0.000 0.212 423 L C 2.658 179.531 176.870 0.006 0.000 1.080 423 L CA 1.673 56.490 54.840 -0.038 0.000 0.754 423 L CB -0.649 41.378 42.059 -0.054 0.000 0.893 423 L HN 0.535 nan 8.230 nan 0.000 0.433 424 Q N 0.195 119.961 119.800 -0.057 0.000 2.049 424 Q HA -0.171 4.169 4.340 0.000 0.000 0.198 424 Q C 2.311 178.306 176.000 -0.009 0.000 0.971 424 Q CA 1.521 57.303 55.803 -0.035 0.000 0.833 424 Q CB -0.001 28.700 28.738 -0.062 0.000 0.896 424 Q HN 0.470 nan 8.270 nan 0.000 0.434 425 A N 0.102 122.912 122.820 -0.017 0.000 1.933 425 A HA -0.235 4.085 4.320 0.000 0.000 0.218 425 A C 1.779 179.372 177.584 0.014 0.000 1.175 425 A CA 1.779 53.838 52.037 0.037 0.000 0.628 425 A CB -0.905 18.172 19.000 0.128 0.000 0.814 425 A HN 0.653 nan 8.150 nan 0.000 0.444 426 H N -0.406 118.631 119.070 -0.055 0.000 2.270 426 H HA -0.063 4.493 4.556 0.000 0.000 0.299 426 H C 2.278 177.589 175.328 -0.029 0.000 1.077 426 H CA 2.131 58.147 56.048 -0.054 0.000 1.294 426 H CB -0.202 29.568 29.762 0.014 0.000 1.371 426 H HN 0.372 nan 8.280 nan 0.000 0.491 427 R N 0.030 120.517 120.500 -0.022 0.000 2.112 427 R HA -0.219 4.121 4.340 0.000 0.000 0.242 427 R C 2.465 178.723 176.300 -0.070 0.000 1.137 427 R CA 2.326 58.389 56.100 -0.061 0.000 0.944 427 R CB -0.240 30.063 30.300 0.005 0.000 0.857 427 R HN 0.607 nan 8.270 nan 0.000 0.435 428 Q N -0.015 119.769 119.800 -0.027 0.000 2.297 428 Q HA -0.145 4.195 4.340 0.000 0.000 0.208 428 Q C 2.081 178.111 176.000 0.050 0.000 0.981 428 Q CA 0.949 56.764 55.803 0.019 0.000 0.876 428 Q CB -0.005 28.756 28.738 0.038 0.000 0.921 428 Q HN 0.413 nan 8.270 nan 0.000 0.446 429 L N 0.051 121.232 121.223 -0.070 0.000 2.270 429 L HA -0.087 4.253 4.340 0.000 0.000 0.210 429 L C 1.990 178.851 176.870 -0.015 0.000 1.104 429 L CA 0.691 55.440 54.840 -0.151 0.000 0.804 429 L CB 0.060 41.783 42.059 -0.560 0.000 0.937 429 L HN 0.210 nan 8.230 nan 0.000 0.450 430 E N -0.095 120.052 120.200 -0.089 0.000 2.158 430 E HA -0.164 4.186 4.350 0.000 0.000 0.191 430 E C 1.767 178.372 176.600 0.008 0.000 0.982 430 E CA 0.721 57.093 56.400 -0.047 0.000 0.823 430 E CB 0.172 29.796 29.700 -0.125 0.000 0.766 430 E HN 0.532 nan 8.360 nan 0.000 0.468 431 E N 0.470 120.680 120.200 0.016 0.000 2.268 431 E HA -0.079 4.271 4.350 0.000 0.000 0.195 431 E C 1.575 178.217 176.600 0.070 0.000 0.995 431 E CA 0.419 56.839 56.400 0.034 0.000 0.836 431 E CB 0.139 29.857 29.700 0.030 0.000 0.763 431 E HN -0.007 nan 8.360 nan 0.000 0.491 432 R N -0.017 120.564 120.500 0.136 0.000 2.334 432 R HA 0.090 4.430 4.340 0.000 0.000 0.220 432 R C 0.821 177.201 176.300 0.133 0.000 0.917 432 R CA 0.567 56.792 56.100 0.209 0.000 1.073 432 R CB 0.471 31.027 30.300 0.426 0.000 1.056 432 R HN 0.274 nan 8.270 nan 0.000 0.506 433 G N 0.999 109.835 108.800 0.060 0.000 2.182 433 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 433 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 433 G C -0.497 174.317 174.900 -0.144 0.000 1.042 433 G CA -0.036 45.031 45.100 -0.055 0.000 0.775 433 G HN 0.293 nan 8.290 nan 0.000 0.501 434 Y N -1.672 118.597 120.300 -0.052 0.000 2.457 434 Y HA 0.700 5.250 4.550 0.000 0.000 0.333 434 Y C 0.458 176.387 175.900 0.049 0.000 1.119 434 Y CA -0.745 57.334 58.100 -0.035 0.000 1.143 434 Y CB 2.316 40.700 38.460 -0.127 0.000 1.230 434 Y HN 0.340 nan 8.280 nan 0.000 0.469 435 V N 3.904 123.971 119.914 0.254 0.000 2.789 435 V HA 0.466 4.587 4.120 0.000 0.000 0.311 435 V C -1.432 174.794 176.094 0.220 0.000 1.073 435 V CA -1.088 61.334 62.300 0.205 0.000 0.921 435 V CB 1.535 33.373 31.823 0.025 0.000 1.009 435 V HN 0.595 nan 8.190 nan 0.000 0.426 436 F N 6.429 126.346 119.950 -0.055 0.000 2.467 436 F HA 0.465 4.993 4.527 0.000 0.000 0.362 436 F C 0.785 176.423 175.800 -0.269 0.000 1.090 436 F CA 0.524 58.221 58.000 -0.504 0.000 1.202 436 F CB 1.578 40.252 39.000 -0.543 0.000 1.113 436 F HN 0.407 nan 8.300 nan 0.000 0.541 437 V N 2.926 122.398 119.914 -0.738 0.000 3.645 437 V HA 0.731 4.851 4.120 0.000 0.000 0.275 437 V C 0.664 176.356 176.094 -0.670 0.000 1.356 437 V CA 0.527 62.521 62.300 -0.510 0.000 1.051 437 V CB -0.365 31.382 31.823 -0.127 0.000 0.828 437 V HN 1.166 nan 8.190 nan 0.000 0.441 438 G N -1.130 106.939 108.800 -1.219 0.000 2.320 438 G HA2 0.417 4.377 3.960 0.000 0.000 0.297 438 G HA3 0.417 4.377 3.960 0.000 0.000 0.297 438 G C -2.080 172.538 174.900 -0.470 0.000 1.344 438 G CA -0.746 43.877 45.100 -0.795 0.000 0.851 438 G HN 0.072 nan 8.290 nan 0.000 0.567 439 Y N -0.344 119.944 120.300 -0.021 0.000 2.457 439 Y HA 0.724 5.274 4.550 0.000 0.000 0.333 439 Y C 0.282 176.243 175.900 0.101 0.000 1.119 439 Y CA -0.262 57.921 58.100 0.138 0.000 1.143 439 Y CB 2.297 40.862 38.460 0.175 0.000 1.230 439 Y HN 0.778 nan 8.280 nan 0.000 0.469 440 H N 0.376 119.557 119.070 0.185 0.000 2.924 440 H HA 0.556 5.112 4.556 0.000 0.000 0.333 440 H C -0.471 174.867 175.328 0.017 0.000 0.979 440 H CA -0.642 55.405 56.048 -0.002 0.000 1.326 440 H CB 0.948 30.666 29.762 -0.073 0.000 1.600 440 H HN 0.842 nan 8.280 nan 0.000 0.520 441 G N 2.691 111.266 108.800 -0.376 0.000 2.400 441 G HA2 0.515 4.475 3.960 0.000 0.000 0.301 441 G HA3 0.515 4.475 3.960 0.000 0.000 0.301 441 G C -0.770 173.876 174.900 -0.423 0.000 1.154 441 G CA -0.077 44.865 45.100 -0.263 0.000 0.852 441 G HN 0.697 nan 8.290 nan 0.000 0.511 442 T N -0.619 113.793 114.554 -0.237 0.000 2.663 442 T HA 0.478 4.828 4.350 0.000 0.000 0.305 442 T C -1.328 173.295 174.700 -0.128 0.000 1.660 442 T CA -0.680 61.301 62.100 -0.198 0.000 0.976 442 T CB 0.402 69.132 68.868 -0.229 0.000 1.705 442 T HN 0.768 nan 8.240 nan 0.000 0.494 443 F N 1.956 121.886 119.950 -0.034 0.000 2.375 443 F HA 0.593 5.120 4.527 0.000 0.000 0.333 443 F C 1.699 177.480 175.800 -0.031 0.000 1.104 443 F CA -1.112 56.867 58.000 -0.034 0.000 1.149 443 F CB 0.005 39.003 39.000 -0.003 0.000 1.190 443 F HN 0.520 nan 8.300 nan 0.000 0.533 444 L N 0.169 121.510 121.223 0.196 0.000 2.064 444 L HA -0.322 4.018 4.340 0.000 0.000 0.234 444 L C 2.355 179.330 176.870 0.175 0.000 1.103 444 L CA 2.201 57.127 54.840 0.143 0.000 0.824 444 L CB -0.701 41.472 42.059 0.191 0.000 0.919 444 L HN 0.736 nan 8.230 nan 0.000 0.447 445 E N -0.193 120.205 120.200 0.331 0.000 2.038 445 E HA -0.192 4.158 4.350 0.000 0.000 0.195 445 E C 2.179 178.832 176.600 0.087 0.000 1.000 445 E CA 1.455 58.018 56.400 0.272 0.000 0.803 445 E CB -0.465 29.468 29.700 0.388 0.000 0.750 445 E HN 0.513 nan 8.360 nan 0.000 0.448 446 A N 1.338 123.982 122.820 -0.294 0.000 1.869 446 A HA -0.257 4.063 4.320 0.000 0.000 0.218 446 A C 2.409 179.885 177.584 -0.179 0.000 1.203 446 A CA 2.783 54.542 52.037 -0.464 0.000 0.638 446 A CB -1.374 16.915 19.000 -1.184 0.000 0.831 446 A HN 0.311 nan 8.150 nan 0.000 0.450 447 A N -0.858 121.816 122.820 -0.245 0.000 1.873 447 A HA -0.393 3.927 4.320 0.000 0.000 0.219 447 A C 2.155 179.839 177.584 0.166 0.000 1.269 447 A CA 3.191 55.091 52.037 -0.230 0.000 0.671 447 A CB -1.097 17.396 19.000 -0.844 0.000 0.842 447 A HN 0.724 nan 8.150 nan 0.000 0.460 448 Q N -0.115 119.950 119.800 0.441 0.000 2.103 448 Q HA -0.250 4.090 4.340 0.000 0.000 0.213 448 Q C 2.224 178.486 176.000 0.437 0.000 1.008 448 Q CA 3.124 59.297 55.803 0.616 0.000 0.879 448 Q CB -0.763 28.203 28.738 0.381 0.000 0.946 448 Q HN 0.627 nan 8.270 nan 0.000 0.413 449 S N -0.961 114.880 115.700 0.235 0.000 2.359 449 S HA -0.169 4.301 4.470 0.000 0.000 0.223 449 S C 1.870 176.561 174.600 0.151 0.000 1.039 449 S CA 1.589 59.889 58.200 0.167 0.000 1.042 449 S CB -0.490 62.765 63.200 0.093 0.000 0.915 449 S HN 0.502 nan 8.310 nan 0.000 0.439 450 I N 0.961 121.594 120.570 0.104 0.000 2.127 450 I HA -0.150 4.020 4.170 0.000 0.000 0.241 450 I C 2.246 178.386 176.117 0.037 0.000 1.075 450 I CA 1.267 62.594 61.300 0.046 0.000 1.334 450 I CB -0.478 37.541 38.000 0.031 0.000 1.040 450 I HN 0.200 nan 8.210 nan 0.000 0.405 451 V N 0.007 119.963 119.914 0.070 0.000 2.759 451 V HA -0.165 3.955 4.120 0.000 0.000 0.256 451 V C 0.146 175.959 176.094 -0.469 0.000 1.080 451 V CA 1.245 63.434 62.300 -0.184 0.000 1.101 451 V CB -0.671 31.035 31.823 -0.195 0.000 0.698 451 V HN 0.212 nan 8.190 nan 0.000 0.477 452 F N -0.277 119.708 119.950 0.057 0.000 2.691 452 F HA 0.700 5.227 4.527 0.000 0.000 0.371 452 F C 0.790 176.607 175.800 0.028 0.000 1.159 452 F CA 0.181 58.201 58.000 0.032 0.000 1.174 452 F CB 1.359 40.369 39.000 0.018 0.000 1.419 452 F HN -0.045 nan 8.300 nan 0.000 0.514 453 G N 0.432 109.312 108.800 0.134 0.000 2.421 453 G HA2 0.281 4.241 3.960 0.000 0.000 0.188 453 G HA3 0.281 4.241 3.960 0.000 0.000 0.188 453 G C 0.409 175.333 174.900 0.040 0.000 1.001 453 G CA 0.037 45.189 45.100 0.088 0.000 0.693 453 G HN 1.439 nan 8.290 nan 0.000 0.479 454 G N -0.950 107.862 108.800 0.021 0.000 2.757 454 G HA2 0.188 4.148 3.960 0.000 0.000 0.686 454 G HA3 0.188 4.148 3.960 0.000 0.000 0.686 454 G C 0.205 175.069 174.900 -0.060 0.000 1.452 454 G CA -0.059 45.026 45.100 -0.025 0.000 0.922 454 G HN 1.450 nan 8.290 nan 0.000 0.588 455 V N 2.987 122.813 119.914 -0.145 0.000 3.061 455 V HA 0.444 4.564 4.120 0.000 0.000 0.306 455 V C 0.723 176.745 176.094 -0.120 0.000 1.118 455 V CA 0.386 62.535 62.300 -0.252 0.000 1.231 455 V CB 0.920 32.374 31.823 -0.615 0.000 0.956 455 V HN 0.953 nan 8.190 nan 0.000 0.499 456 R N 2.017 122.480 120.500 -0.061 0.000 2.868 456 R HA 0.429 4.769 4.340 0.000 0.000 0.262 456 R C -0.466 175.681 176.300 -0.256 0.000 1.163 456 R CA -0.277 55.778 56.100 -0.074 0.000 1.105 456 R CB 1.077 31.334 30.300 -0.073 0.000 1.270 456 R HN 0.868 nan 8.270 nan 0.000 0.437 457 A N 2.765 125.240 122.820 -0.575 0.000 2.455 457 A HA 0.519 4.839 4.320 0.000 0.000 0.244 457 A C -0.178 177.055 177.584 -0.584 0.000 1.099 457 A CA 0.242 51.520 52.037 -1.265 0.000 0.786 457 A CB 0.446 18.473 19.000 -1.622 0.000 1.051 457 A HN 0.629 nan 8.150 nan 0.000 0.508 458 R N 0.085 120.287 120.500 -0.497 0.000 2.879 458 R HA 0.303 4.644 4.340 0.000 0.000 0.291 458 R C -0.717 175.468 176.300 -0.192 0.000 1.246 458 R CA -0.047 55.902 56.100 -0.252 0.000 1.083 458 R CB 1.238 31.448 30.300 -0.151 0.000 1.274 458 R HN 0.902 nan 8.270 nan 0.000 0.393 459 S N 2.046 117.652 115.700 -0.157 0.000 3.572 459 S HA -0.162 4.308 4.470 0.000 0.000 0.394 459 S C 0.242 174.789 174.600 -0.089 0.000 0.923 459 S CA 0.793 58.934 58.200 -0.097 0.000 1.291 459 S CB -0.847 62.319 63.200 -0.056 0.000 0.914 459 S HN 0.512 nan 8.310 nan 0.000 0.545 460 Q N 1.007 120.734 119.800 -0.122 0.000 2.256 460 Q HA 0.265 4.605 4.340 0.000 0.000 0.232 460 Q C 0.293 176.298 176.000 0.009 0.000 0.965 460 Q CA -0.577 55.198 55.803 -0.047 0.000 0.908 460 Q CB 0.472 29.174 28.738 -0.060 0.000 1.209 460 Q HN 0.492 nan 8.270 nan 0.000 0.489 461 D N 1.397 121.831 120.400 0.058 0.000 2.344 461 D HA 0.045 4.685 4.640 0.000 0.000 0.253 461 D C 0.806 177.144 176.300 0.063 0.000 1.255 461 D CA 0.045 54.079 54.000 0.056 0.000 0.894 461 D CB 0.341 41.185 40.800 0.074 0.000 1.067 461 D HN 0.425 nan 8.370 nan 0.000 0.492 462 L N 2.633 123.879 121.223 0.039 0.000 2.549 462 L HA -0.097 4.243 4.340 0.000 0.000 0.230 462 L C 1.159 178.054 176.870 0.041 0.000 1.162 462 L CA 0.640 55.502 54.840 0.037 0.000 0.834 462 L CB -0.103 41.966 42.059 0.017 0.000 0.947 462 L HN 0.344 nan 8.230 nan 0.000 0.452 463 D N 0.435 120.864 120.400 0.047 0.000 2.346 463 D HA 0.102 4.742 4.640 0.000 0.000 0.206 463 D C 1.082 177.420 176.300 0.065 0.000 1.001 463 D CA 0.306 54.334 54.000 0.046 0.000 0.871 463 D CB 0.401 41.227 40.800 0.043 0.000 0.943 463 D HN 0.208 nan 8.370 nan 0.000 0.518 464 A N 2.296 125.170 122.820 0.090 0.000 2.395 464 A HA 0.162 4.482 4.320 0.000 0.000 0.286 464 A C 1.501 179.154 177.584 0.114 0.000 1.193 464 A CA -0.316 51.800 52.037 0.131 0.000 0.852 464 A CB -0.103 18.996 19.000 0.164 0.000 1.118 464 A HN 0.131 nan 8.150 nan 0.000 0.524 465 I N -0.359 120.256 120.570 0.076 0.000 2.617 465 I HA -0.017 4.153 4.170 0.000 0.000 0.256 465 I C 0.583 176.551 176.117 -0.248 0.000 1.167 465 I CA 0.758 61.992 61.300 -0.110 0.000 1.469 465 I CB -0.965 36.891 38.000 -0.240 0.000 1.098 465 I HN 0.693 nan 8.210 nan 0.000 0.436 466 W N 4.253 125.598 121.300 0.074 0.000 3.269 466 W HA 0.341 5.001 4.660 0.000 0.000 0.413 466 W C 1.064 177.656 176.519 0.122 0.000 1.057 466 W CA -0.728 56.657 57.345 0.067 0.000 1.953 466 W CB -0.424 29.095 29.460 0.098 0.000 1.053 466 W HN 0.138 nan 8.180 nan 0.000 0.753 467 R N 0.653 121.312 120.500 0.265 0.000 2.641 467 R HA 0.731 5.071 4.340 0.000 0.000 0.269 467 R C 0.532 176.893 176.300 0.102 0.000 1.074 467 R CA 0.594 56.904 56.100 0.349 0.000 1.133 467 R CB 0.685 31.246 30.300 0.434 0.000 1.029 467 R HN 0.121 nan 8.270 nan 0.000 0.488 468 G N 0.920 109.650 108.800 -0.115 0.000 2.352 468 G HA2 0.111 4.072 3.960 0.000 0.000 0.283 468 G HA3 0.111 4.072 3.960 0.000 0.000 0.283 468 G C -2.028 172.267 174.900 -1.008 0.000 1.308 468 G CA -0.738 43.635 45.100 -1.212 0.000 0.892 468 G HN 0.499 nan 8.290 nan 0.000 0.504 469 F N 1.486 120.768 119.950 -1.114 0.000 2.361 469 F HA 0.746 5.273 4.527 0.000 0.000 0.364 469 F C -0.637 174.991 175.800 -0.286 0.000 1.120 469 F CA -1.425 56.218 58.000 -0.594 0.000 1.102 469 F CB 0.665 39.322 39.000 -0.572 0.000 1.183 469 F HN 0.371 nan 8.300 nan 0.000 0.476 470 Y N 7.233 127.235 120.300 -0.496 0.000 2.336 470 Y HA 0.492 5.042 4.550 0.000 0.000 0.335 470 Y C 0.504 176.131 175.900 -0.455 0.000 1.046 470 Y CA -0.475 57.393 58.100 -0.386 0.000 1.198 470 Y CB 0.659 38.940 38.460 -0.300 0.000 1.182 470 Y HN 0.554 nan 8.280 nan 0.000 0.502 471 I N -0.102 120.364 120.570 -0.174 0.000 3.354 471 I HA 1.061 5.231 4.170 0.000 0.000 0.316 471 I C -1.424 174.686 176.117 -0.011 0.000 1.182 471 I CA -1.433 59.807 61.300 -0.099 0.000 0.942 471 I CB 2.414 40.361 38.000 -0.090 0.000 1.299 471 I HN 0.497 nan 8.210 nan 0.000 0.473 472 A N 0.512 123.361 122.820 0.048 0.000 2.574 472 A HA 0.658 4.978 4.320 0.000 0.000 0.297 472 A C 0.222 177.886 177.584 0.134 0.000 1.062 472 A CA -0.098 51.992 52.037 0.089 0.000 0.686 472 A CB 1.132 20.200 19.000 0.113 0.000 1.285 472 A HN 1.131 nan 8.150 nan 0.000 0.403 473 G N -0.040 108.824 108.800 0.107 0.000 2.403 473 G HA2 0.038 3.998 3.960 0.000 0.000 0.216 473 G HA3 0.038 3.998 3.960 0.000 0.000 0.216 473 G C 0.300 175.361 174.900 0.267 0.000 1.154 473 G CA 1.135 46.309 45.100 0.122 0.000 0.784 473 G HN 0.722 nan 8.290 nan 0.000 0.538 474 D N 0.662 121.172 120.400 0.184 0.000 2.339 474 D HA 0.204 4.844 4.640 0.000 0.000 0.241 474 D C -0.759 175.589 176.300 0.079 0.000 1.183 474 D CA -2.489 51.591 54.000 0.133 0.000 0.859 474 D CB 1.885 42.727 40.800 0.069 0.000 1.067 474 D HN 0.037 nan 8.370 nan 0.000 0.484 475 P HA -0.252 nan 4.420 nan 0.000 0.216 475 P C 1.166 178.407 177.300 -0.098 0.000 1.153 475 P CA 1.380 64.228 63.100 -0.420 0.000 0.858 475 P CB 0.152 31.331 31.700 -0.867 0.000 0.789 476 A N 0.184 122.955 122.820 -0.082 0.000 1.940 476 A HA -0.225 4.095 4.320 0.000 0.000 0.221 476 A C 2.250 179.857 177.584 0.037 0.000 1.190 476 A CA 2.333 54.337 52.037 -0.055 0.000 0.647 476 A CB -1.710 17.248 19.000 -0.071 0.000 0.821 476 A HN 0.287 nan 8.150 nan 0.000 0.457 477 L N -1.268 119.994 121.223 0.065 0.000 2.240 477 L HA 0.218 4.558 4.340 0.000 0.000 0.211 477 L C 2.484 179.482 176.870 0.212 0.000 1.106 477 L CA 1.814 56.723 54.840 0.115 0.000 0.793 477 L CB -0.583 41.547 42.059 0.119 0.000 0.927 477 L HN 0.309 nan 8.230 nan 0.000 0.446 478 A N -1.241 121.690 122.820 0.184 0.000 1.874 478 A HA -0.200 4.120 4.320 0.000 0.000 0.214 478 A C 2.221 179.933 177.584 0.215 0.000 1.189 478 A CA 1.257 53.414 52.037 0.201 0.000 0.615 478 A CB -1.167 17.911 19.000 0.130 0.000 0.830 478 A HN 0.547 nan 8.150 nan 0.000 0.443 479 Y N 1.140 121.446 120.300 0.011 0.000 2.096 479 Y HA -0.311 4.239 4.550 0.000 0.000 0.276 479 Y C 2.367 178.254 175.900 -0.023 0.000 1.209 479 Y CA 1.847 59.933 58.100 -0.023 0.000 1.137 479 Y CB -0.755 37.670 38.460 -0.058 0.000 0.956 479 Y HN 0.260 nan 8.280 nan 0.000 0.506 480 G N -2.076 106.822 108.800 0.163 0.000 2.537 480 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 480 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 480 G C 0.885 175.643 174.900 -0.237 0.000 1.111 480 G CA 1.089 46.151 45.100 -0.064 0.000 0.748 480 G HN 0.596 nan 8.290 nan 0.000 0.564 481 Y N -0.231 120.011 120.300 -0.097 0.000 2.458 481 Y HA 0.481 5.031 4.550 0.000 0.000 0.256 481 Y C 1.961 177.773 175.900 -0.147 0.000 1.159 481 Y CA -0.306 57.722 58.100 -0.119 0.000 1.261 481 Y CB 0.516 38.878 38.460 -0.162 0.000 1.119 481 Y HN 0.165 nan 8.280 nan 0.000 0.524 482 A N 1.856 124.621 122.820 -0.092 0.000 3.063 482 A HA 0.418 4.738 4.320 0.000 0.000 0.263 482 A C -0.099 177.410 177.584 -0.126 0.000 1.736 482 A CA -0.010 51.930 52.037 -0.161 0.000 1.408 482 A CB -1.291 17.519 19.000 -0.316 0.000 1.108 482 A HN 0.525 nan 8.150 nan 0.000 0.621 483 Q N -0.332 119.462 119.800 -0.010 0.000 2.666 483 Q HA 0.275 4.615 4.340 0.000 0.000 0.276 483 Q C -1.846 174.195 176.000 0.068 0.000 0.952 483 Q CA -1.089 54.718 55.803 0.008 0.000 0.850 483 Q CB 0.541 29.255 28.738 -0.040 0.000 1.512 483 Q HN 0.234 nan 8.270 nan 0.000 0.395 484 D N 1.407 121.829 120.400 0.036 0.000 2.449 484 D HA -0.035 4.605 4.640 0.000 0.000 0.236 484 D C -0.192 176.087 176.300 -0.035 0.000 1.149 484 D CA 0.491 54.468 54.000 -0.039 0.000 0.878 484 D CB 0.847 41.595 40.800 -0.086 0.000 1.198 484 D HN 0.538 nan 8.370 nan 0.000 0.446 485 Q N 0.576 120.339 119.800 -0.061 0.000 2.225 485 Q HA 0.135 4.475 4.340 0.000 0.000 0.259 485 Q C -0.371 175.599 176.000 -0.050 0.000 0.872 485 Q CA -0.136 55.650 55.803 -0.029 0.000 1.042 485 Q CB 0.431 29.179 28.738 0.017 0.000 1.142 485 Q HN 0.517 nan 8.270 nan 0.000 0.463 486 E N -0.294 119.865 120.200 -0.069 0.000 2.745 486 E HA 0.157 4.507 4.350 0.000 0.000 0.306 486 E C -2.860 173.700 176.600 -0.067 0.000 1.090 486 E CA -1.312 55.050 56.400 -0.062 0.000 0.893 486 E CB 1.051 30.711 29.700 -0.067 0.000 1.205 486 E HN -0.135 nan 8.360 nan 0.000 0.438 487 P HA 0.051 nan 4.420 nan 0.000 0.273 487 P C -0.642 176.632 177.300 -0.044 0.000 1.258 487 P CA 0.209 63.285 63.100 -0.040 0.000 0.802 487 P CB 0.526 32.209 31.700 -0.028 0.000 1.040 488 D N -2.359 118.022 120.400 -0.033 0.000 2.449 488 D HA 0.424 5.064 4.640 0.000 0.000 0.250 488 D C 1.168 177.455 176.300 -0.021 0.000 1.050 488 D CA -0.551 53.432 54.000 -0.029 0.000 1.024 488 D CB 0.836 41.622 40.800 -0.022 0.000 1.218 488 D HN 0.243 nan 8.370 nan 0.000 0.566 489 A N 0.677 123.487 122.820 -0.017 0.000 2.084 489 A HA -0.163 4.157 4.320 0.000 0.000 0.221 489 A C 1.375 178.953 177.584 -0.010 0.000 1.161 489 A CA 1.604 53.633 52.037 -0.013 0.000 0.653 489 A CB -0.755 18.239 19.000 -0.010 0.000 0.802 489 A HN 0.580 nan 8.150 nan 0.000 0.457 490 R N -2.082 118.412 120.500 -0.009 0.000 3.135 490 R HA 0.464 4.804 4.340 0.000 0.000 0.343 490 R C 0.906 177.202 176.300 -0.007 0.000 1.227 490 R CA 0.252 56.348 56.100 -0.006 0.000 1.227 490 R CB -0.756 29.542 30.300 -0.004 0.000 1.436 490 R HN 0.492 nan 8.270 nan 0.000 0.595 491 G N 1.281 110.075 108.800 -0.010 0.000 2.366 491 G HA2 -0.357 3.603 3.960 0.000 0.000 0.263 491 G HA3 -0.357 3.603 3.960 0.000 0.000 0.263 491 G C 0.233 175.127 174.900 -0.011 0.000 0.986 491 G CA 0.517 45.611 45.100 -0.010 0.000 0.632 491 G HN 0.419 nan 8.290 nan 0.000 0.555 492 R N -0.006 120.488 120.500 -0.010 0.000 2.582 492 R HA 0.636 4.976 4.340 0.000 0.000 0.271 492 R C 0.300 176.591 176.300 -0.015 0.000 1.078 492 R CA -0.475 55.620 56.100 -0.009 0.000 1.127 492 R CB 0.524 30.822 30.300 -0.003 0.000 1.038 492 R HN 0.342 nan 8.270 nan 0.000 0.500 493 I N 4.111 124.674 120.570 -0.013 0.000 2.493 493 I HA 0.202 4.372 4.170 0.000 0.000 0.279 493 I C 0.461 176.573 176.117 -0.008 0.000 1.045 493 I CA -0.774 60.515 61.300 -0.018 0.000 1.106 493 I CB 1.012 39.000 38.000 -0.020 0.000 1.216 493 I HN 0.377 nan 8.210 nan 0.000 0.459 494 R N 4.194 124.692 120.500 -0.003 0.000 2.500 494 R HA 0.385 4.725 4.340 0.000 0.000 0.275 494 R C -0.354 175.952 176.300 0.010 0.000 1.051 494 R CA -0.608 55.497 56.100 0.009 0.000 1.088 494 R CB 0.445 30.758 30.300 0.021 0.000 1.063 494 R HN 0.525 nan 8.270 nan 0.000 0.511 495 N N 0.105 118.808 118.700 0.005 0.000 2.267 495 N HA 0.097 4.837 4.740 0.000 0.000 0.226 495 N C 0.252 175.759 175.510 -0.005 0.000 1.314 495 N CA 0.143 53.182 53.050 -0.019 0.000 0.887 495 N CB 0.060 38.533 38.487 -0.023 0.000 1.120 495 N HN 0.749 nan 8.380 nan 0.000 0.440 496 G N -1.924 106.845 108.800 -0.051 0.000 3.234 496 G HA2 0.749 4.709 3.960 0.000 0.000 0.159 496 G HA3 0.749 4.709 3.960 0.000 0.000 0.159 496 G C -1.448 173.387 174.900 -0.109 0.000 1.175 496 G CA -0.165 44.909 45.100 -0.043 0.000 0.900 496 G HN 0.899 nan 8.290 nan 0.000 0.621 497 A N -1.260 121.451 122.820 -0.182 0.000 2.572 497 A HA 0.694 5.014 4.320 0.000 0.000 0.295 497 A C -1.406 176.065 177.584 -0.189 0.000 1.072 497 A CA -0.515 51.394 52.037 -0.212 0.000 0.691 497 A CB 1.207 19.969 19.000 -0.397 0.000 1.291 497 A HN 0.556 nan 8.150 nan 0.000 0.404 498 L N 1.902 123.074 121.223 -0.086 0.000 2.264 498 L HA 0.406 4.746 4.340 0.000 0.000 0.289 498 L C -1.138 175.795 176.870 0.105 0.000 1.044 498 L CA -0.753 54.102 54.840 0.025 0.000 0.807 498 L CB 1.153 43.269 42.059 0.094 0.000 1.192 498 L HN 0.538 nan 8.230 nan 0.000 0.425 499 L N 4.471 125.790 121.223 0.161 0.000 2.331 499 L HA 0.477 4.817 4.340 0.000 0.000 0.275 499 L C 0.125 177.203 176.870 0.347 0.000 1.022 499 L CA -0.315 54.653 54.840 0.213 0.000 0.812 499 L CB 1.597 43.770 42.059 0.190 0.000 1.257 499 L HN 0.447 nan 8.230 nan 0.000 0.435 500 R N 1.312 122.009 120.500 0.328 0.000 2.255 500 R HA 0.618 4.958 4.340 0.000 0.000 0.326 500 R C -1.083 175.394 176.300 0.295 0.000 0.986 500 R CA -0.651 55.648 56.100 0.333 0.000 0.847 500 R CB 1.567 32.088 30.300 0.369 0.000 1.111 500 R HN 0.327 nan 8.270 nan 0.000 0.452 501 V N 4.556 124.535 119.914 0.109 0.000 2.439 501 V HA 0.337 4.457 4.120 0.000 0.000 0.282 501 V C -0.748 175.279 176.094 -0.112 0.000 1.039 501 V CA -0.526 61.819 62.300 0.074 0.000 0.913 501 V CB 0.836 32.704 31.823 0.074 0.000 0.983 501 V HN 0.592 nan 8.190 nan 0.000 0.460 502 Y N 2.884 123.239 120.300 0.092 0.000 2.462 502 Y HA 0.716 5.266 4.550 0.000 0.000 0.346 502 Y C 0.073 176.034 175.900 0.101 0.000 0.976 502 Y CA -0.886 57.269 58.100 0.092 0.000 1.044 502 Y CB 2.293 40.767 38.460 0.024 0.000 1.230 502 Y HN 0.553 nan 8.280 nan 0.000 0.455 503 V N -0.256 119.826 119.914 0.279 0.000 3.126 503 V HA 0.782 4.902 4.120 0.000 0.000 0.314 503 V C -3.097 173.114 176.094 0.196 0.000 1.138 503 V CA -3.515 58.930 62.300 0.242 0.000 1.034 503 V CB 2.192 34.122 31.823 0.178 0.000 1.075 503 V HN 0.453 nan 8.190 nan 0.000 0.442 504 P HA 0.376 nan 4.420 nan 0.000 0.276 504 P C 0.402 177.584 177.300 -0.196 0.000 1.235 504 P CA -0.144 62.733 63.100 -0.372 0.000 0.772 504 P CB 0.743 32.257 31.700 -0.309 0.000 0.871 505 R N 2.774 123.141 120.500 -0.221 0.000 2.139 505 R HA -0.165 4.175 4.340 0.000 0.000 0.243 505 R C 1.664 177.891 176.300 -0.121 0.000 1.145 505 R CA 2.076 58.089 56.100 -0.145 0.000 0.976 505 R CB -0.490 29.739 30.300 -0.119 0.000 0.866 505 R HN 0.555 nan 8.270 nan 0.000 0.449 506 S N -0.603 115.022 115.700 -0.125 0.000 2.626 506 S HA -0.087 4.383 4.470 0.000 0.000 0.245 506 S C 1.218 175.794 174.600 -0.039 0.000 0.973 506 S CA 1.019 59.172 58.200 -0.079 0.000 0.959 506 S CB -0.064 63.085 63.200 -0.085 0.000 0.762 506 S HN 0.410 nan 8.310 nan 0.000 0.539 507 S N -0.226 115.460 115.700 -0.023 0.000 2.666 507 S HA 0.345 4.815 4.470 0.000 0.000 0.239 507 S C 1.295 175.960 174.600 0.107 0.000 1.031 507 S CA -0.406 57.832 58.200 0.064 0.000 1.015 507 S CB -0.591 62.693 63.200 0.139 0.000 0.981 507 S HN 0.425 nan 8.310 nan 0.000 0.547 508 L N 1.282 122.475 121.223 -0.049 0.000 2.137 508 L HA -0.046 4.294 4.340 0.000 0.000 0.213 508 L C -0.851 176.000 176.870 -0.032 0.000 1.085 508 L CA 1.377 56.139 54.840 -0.129 0.000 0.760 508 L CB -1.821 40.142 42.059 -0.160 0.000 0.893 508 L HN 0.272 nan 8.230 nan 0.000 0.434 509 P HA -0.153 nan 4.420 nan 0.000 0.220 509 P C 1.260 178.486 177.300 -0.123 0.000 1.144 509 P CA 1.600 64.664 63.100 -0.059 0.000 0.800 509 P CB -0.097 31.601 31.700 -0.004 0.000 0.772 510 G N -2.815 105.976 108.800 -0.015 0.000 3.088 510 G HA2 0.060 4.021 3.960 0.000 0.000 0.217 510 G HA3 0.060 4.021 3.960 0.000 0.000 0.217 510 G C -0.139 174.637 174.900 -0.207 0.000 1.159 510 G CA -0.111 44.981 45.100 -0.012 0.000 0.760 510 G HN 0.105 nan 8.290 nan 0.000 0.550 511 F N 1.048 120.678 119.950 -0.534 0.000 2.411 511 F HA 0.596 5.123 4.527 0.000 0.000 0.355 511 F C -0.147 175.203 175.800 -0.750 0.000 1.117 511 F CA -1.195 56.444 58.000 -0.602 0.000 1.139 511 F CB 0.772 39.318 39.000 -0.756 0.000 1.120 511 F HN -0.011 nan 8.300 nan 0.000 0.493 512 Y N 1.931 122.139 120.300 -0.152 0.000 2.659 512 Y HA 0.780 5.330 4.550 0.000 0.000 0.333 512 Y C -0.066 175.835 175.900 0.002 0.000 1.064 512 Y CA -1.489 56.590 58.100 -0.036 0.000 1.141 512 Y CB 1.692 40.123 38.460 -0.049 0.000 1.316 512 Y HN 0.456 nan 8.280 nan 0.000 0.509 513 R N -0.738 119.910 120.500 0.246 0.000 2.817 513 R HA 0.901 5.241 4.340 0.000 0.000 0.268 513 R C -1.531 174.854 176.300 0.142 0.000 1.027 513 R CA -0.889 55.331 56.100 0.200 0.000 0.928 513 R CB 2.223 32.675 30.300 0.253 0.000 1.228 513 R HN 0.676 nan 8.270 nan 0.000 0.469 514 T N -1.218 113.401 114.554 0.109 0.000 2.786 514 T HA 0.267 4.617 4.350 0.000 0.000 0.316 514 T C -0.341 174.395 174.700 0.061 0.000 1.503 514 T CA -0.554 61.592 62.100 0.077 0.000 1.019 514 T CB 1.829 70.738 68.868 0.068 0.000 1.415 514 T HN 0.566 nan 8.240 nan 0.000 0.496 515 S N 0.942 116.669 115.700 0.045 0.000 2.517 515 S HA 0.353 4.823 4.470 0.000 0.000 0.214 515 S C 0.822 175.436 174.600 0.023 0.000 0.991 515 S CA -0.264 57.956 58.200 0.033 0.000 0.906 515 S CB -0.261 62.955 63.200 0.027 0.000 0.789 515 S HN 0.505 nan 8.310 nan 0.000 0.513 516 L N 2.242 123.480 121.223 0.025 0.000 2.472 516 L HA 0.245 4.585 4.340 0.000 0.000 0.260 516 L C 0.900 177.767 176.870 -0.005 0.000 1.209 516 L CA -0.408 54.440 54.840 0.012 0.000 0.817 516 L CB -0.015 42.057 42.059 0.023 0.000 1.106 516 L HN 0.111 nan 8.230 nan 0.000 0.479 517 T N -1.207 113.327 114.554 -0.033 0.000 2.767 517 T HA 0.258 4.608 4.350 0.000 0.000 0.288 517 T C 1.309 175.916 174.700 -0.155 0.000 0.963 517 T CA -0.892 61.168 62.100 -0.068 0.000 1.019 517 T CB 1.013 69.842 68.868 -0.065 0.000 0.923 517 T HN 0.314 nan 8.240 nan 0.000 0.468 518 L N 3.257 124.369 121.223 -0.185 0.000 1.957 518 L HA -0.203 4.137 4.340 0.000 0.000 0.228 518 L C 3.066 179.330 176.870 -1.010 0.000 1.086 518 L CA 2.736 57.325 54.840 -0.418 0.000 0.796 518 L CB -2.118 39.816 42.059 -0.209 0.000 0.900 518 L HN 0.951 nan 8.230 nan 0.000 0.439 519 A N -0.601 121.799 122.820 -0.700 0.000 2.054 519 A HA -0.105 4.215 4.320 0.000 0.000 0.223 519 A C 1.413 178.509 177.584 -0.814 0.000 1.169 519 A CA 1.665 53.222 52.037 -0.799 0.000 0.655 519 A CB -0.736 18.065 19.000 -0.332 0.000 0.812 519 A HN 0.519 nan 8.150 nan 0.000 0.462 520 A N -1.307 121.190 122.820 -0.537 0.000 2.242 520 A HA 0.601 4.921 4.320 0.000 0.000 0.304 520 A C -1.214 176.335 177.584 -0.058 0.000 1.100 520 A CA -1.128 50.763 52.037 -0.243 0.000 0.860 520 A CB 0.155 19.077 19.000 -0.130 0.000 1.168 520 A HN 0.099 nan 8.150 nan 0.000 0.503 521 P HA -0.145 nan 4.420 nan 0.000 0.216 521 P C 1.308 178.686 177.300 0.130 0.000 1.153 521 P CA 1.438 64.633 63.100 0.157 0.000 0.844 521 P CB 0.016 31.777 31.700 0.102 0.000 0.787 522 E N 0.736 120.975 120.200 0.064 0.000 2.208 522 E HA -0.252 4.098 4.350 0.000 0.000 0.202 522 E C 1.667 178.311 176.600 0.075 0.000 1.014 522 E CA 2.322 58.752 56.400 0.051 0.000 0.819 522 E CB -1.339 28.373 29.700 0.020 0.000 0.735 522 E HN 0.238 nan 8.360 nan 0.000 0.469 523 A N 1.311 124.195 122.820 0.106 0.000 2.030 523 A HA 0.438 4.758 4.320 0.000 0.000 0.215 523 A C 2.450 180.211 177.584 0.294 0.000 1.164 523 A CA 1.284 53.418 52.037 0.162 0.000 0.697 523 A CB -0.371 18.698 19.000 0.115 0.000 0.827 523 A HN 0.402 nan 8.150 nan 0.000 0.457 524 A N 0.332 123.406 122.820 0.424 0.000 1.870 524 A HA -0.118 4.202 4.320 0.000 0.000 0.219 524 A C 2.502 180.124 177.584 0.063 0.000 1.286 524 A CA 2.563 54.782 52.037 0.304 0.000 0.682 524 A CB -1.722 17.424 19.000 0.243 0.000 0.844 524 A HN 0.963 nan 8.150 nan 0.000 0.460 525 G N -0.923 107.905 108.800 0.047 0.000 2.513 525 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 525 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 525 G C 1.461 176.344 174.900 -0.028 0.000 1.160 525 G CA 1.778 46.873 45.100 -0.007 0.000 0.767 525 G HN 0.629 nan 8.290 nan 0.000 0.571 526 E N 0.191 120.394 120.200 0.005 0.000 2.110 526 E HA -0.070 4.281 4.350 0.000 0.000 0.193 526 E C 2.677 179.249 176.600 -0.047 0.000 0.988 526 E CA 0.966 57.359 56.400 -0.012 0.000 0.804 526 E CB -0.426 29.286 29.700 0.020 0.000 0.745 526 E HN 0.236 nan 8.360 nan 0.000 0.458 527 V N 1.109 121.011 119.914 -0.021 0.000 2.295 527 V HA -0.249 3.871 4.120 0.000 0.000 0.246 527 V C 2.120 178.083 176.094 -0.218 0.000 1.049 527 V CA 2.290 64.538 62.300 -0.086 0.000 1.024 527 V CB -0.600 31.197 31.823 -0.044 0.000 0.648 527 V HN 0.319 nan 8.190 nan 0.000 0.447 528 E N -0.106 119.966 120.200 -0.214 0.000 2.153 528 E HA -0.250 4.101 4.350 0.000 0.000 0.194 528 E C 2.393 178.843 176.600 -0.249 0.000 0.988 528 E CA 1.071 57.308 56.400 -0.271 0.000 0.811 528 E CB -0.226 29.352 29.700 -0.203 0.000 0.746 528 E HN 0.475 nan 8.360 nan 0.000 0.466 529 R N 0.956 121.349 120.500 -0.178 0.000 2.081 529 R HA -0.135 4.205 4.340 0.000 0.000 0.235 529 R C 2.233 178.398 176.300 -0.225 0.000 1.131 529 R CA 0.981 56.988 56.100 -0.156 0.000 0.960 529 R CB -0.090 30.152 30.300 -0.097 0.000 0.856 529 R HN 0.154 nan 8.270 nan 0.000 0.436 530 L N 0.888 121.936 121.223 -0.291 0.000 2.023 530 L HA -0.131 4.209 4.340 0.000 0.000 0.205 530 L C 2.598 178.967 176.870 -0.835 0.000 1.073 530 L CA 1.295 55.847 54.840 -0.479 0.000 0.745 530 L CB -0.575 41.230 42.059 -0.423 0.000 0.900 530 L HN 0.333 nan 8.230 nan 0.000 0.435 531 I N -1.495 118.630 120.570 -0.742 0.000 2.264 531 I HA -0.126 4.044 4.170 0.000 0.000 0.248 531 I C 1.494 177.279 176.117 -0.553 0.000 1.111 531 I CA 1.520 62.370 61.300 -0.750 0.000 1.382 531 I CB -0.596 36.965 38.000 -0.732 0.000 1.060 531 I HN 0.399 nan 8.210 nan 0.000 0.418 532 G N 1.175 109.714 108.800 -0.435 0.000 2.148 532 G HA2 -0.214 3.746 3.960 0.000 0.000 0.203 532 G HA3 -0.214 3.746 3.960 0.000 0.000 0.203 532 G C 0.089 174.943 174.900 -0.076 0.000 0.993 532 G CA 0.251 45.232 45.100 -0.199 0.000 0.661 532 G HN 1.193 nan 8.290 nan 0.000 0.518 533 H N -3.647 115.349 119.070 -0.123 0.000 2.935 533 H HA 0.662 5.218 4.556 0.000 0.000 0.297 533 H C -3.431 171.825 175.328 -0.120 0.000 1.423 533 H CA -1.459 54.529 56.048 -0.101 0.000 1.161 533 H CB -0.031 29.679 29.762 -0.086 0.000 1.841 533 H HN 0.123 nan 8.280 nan 0.000 0.506 534 P HA 0.133 nan 4.420 nan 0.000 0.272 534 P C -0.017 177.284 177.300 0.001 0.000 1.240 534 P CA -0.486 62.603 63.100 -0.018 0.000 0.791 534 P CB 0.692 32.386 31.700 -0.009 0.000 0.978 535 L N 2.633 123.767 121.223 -0.148 0.000 2.476 535 L HA 0.257 4.597 4.340 0.000 0.000 0.255 535 L C -1.443 175.363 176.870 -0.108 0.000 1.218 535 L CA -1.508 53.203 54.840 -0.216 0.000 0.819 535 L CB -0.294 41.487 42.059 -0.464 0.000 1.119 535 L HN 0.361 nan 8.230 nan 0.000 0.485 536 P HA 0.122 nan 4.420 nan 0.000 0.275 536 P C -0.856 176.407 177.300 -0.062 0.000 1.266 536 P CA -0.460 62.558 63.100 -0.137 0.000 0.793 536 P CB 0.597 32.273 31.700 -0.040 0.000 1.074 537 L N 0.467 121.621 121.223 -0.115 0.000 2.452 537 L HA 0.189 4.529 4.340 0.000 0.000 0.267 537 L C 1.816 178.690 176.870 0.008 0.000 1.188 537 L CA -0.193 54.615 54.840 -0.053 0.000 0.821 537 L CB 0.029 41.987 42.059 -0.167 0.000 1.102 537 L HN 0.364 nan 8.230 nan 0.000 0.470 538 R N 1.312 121.844 120.500 0.053 0.000 2.096 538 R HA 0.427 4.767 4.340 0.000 0.000 0.130 538 R C 0.056 176.346 176.300 -0.016 0.000 1.990 538 R CA -0.078 56.022 56.100 -0.001 0.000 1.660 538 R CB -0.461 29.792 30.300 -0.079 0.000 1.387 538 R HN 0.396 nan 8.270 nan 0.000 0.482 539 L N 3.097 124.317 121.223 -0.004 0.000 2.923 539 L HA 0.251 4.591 4.340 0.000 0.000 0.231 539 L C -1.173 175.694 176.870 -0.005 0.000 1.300 539 L CA -0.164 54.672 54.840 -0.008 0.000 1.184 539 L CB -0.423 41.639 42.059 0.004 0.000 1.511 539 L HN 0.460 nan 8.230 nan 0.000 0.448 540 D N -0.488 119.865 120.400 -0.078 0.000 2.710 540 D HA 0.760 5.400 4.640 0.000 0.000 0.276 540 D C -1.044 175.044 176.300 -0.354 0.000 1.267 540 D CA -0.745 53.173 54.000 -0.137 0.000 0.772 540 D CB 1.386 42.220 40.800 0.057 0.000 1.299 540 D HN 0.036 nan 8.370 nan 0.000 0.421 541 A N -0.067 122.438 122.820 -0.525 0.000 2.556 541 A HA 0.819 5.139 4.320 0.000 0.000 0.294 541 A C -1.595 175.772 177.584 -0.362 0.000 1.091 541 A CA -0.813 50.846 52.037 -0.629 0.000 0.704 541 A CB 1.539 19.772 19.000 -1.279 0.000 1.300 541 A HN 0.737 nan 8.150 nan 0.000 0.406 542 I N 0.678 121.090 120.570 -0.263 0.000 2.619 542 I HA 0.588 4.758 4.170 0.000 0.000 0.292 542 I C -1.081 174.994 176.117 -0.070 0.000 1.100 542 I CA -0.177 61.062 61.300 -0.101 0.000 1.043 542 I CB 2.370 40.353 38.000 -0.029 0.000 1.239 542 I HN 0.652 nan 8.210 nan 0.000 0.420 543 T N 5.182 119.751 114.554 0.024 0.000 2.807 543 T HA 0.812 5.162 4.350 0.000 0.000 0.279 543 T C -0.259 174.499 174.700 0.096 0.000 0.993 543 T CA -0.616 61.539 62.100 0.090 0.000 0.970 543 T CB 1.648 70.673 68.868 0.262 0.000 0.950 543 T HN 0.883 nan 8.240 nan 0.000 0.441 544 G N 2.643 111.484 108.800 0.068 0.000 2.601 544 G HA2 0.585 4.545 3.960 0.000 0.000 0.291 544 G HA3 0.585 4.545 3.960 0.000 0.000 0.291 544 G C -3.406 171.516 174.900 0.037 0.000 1.456 544 G CA -1.273 43.859 45.100 0.054 0.000 0.804 544 G HN 0.382 nan 8.290 nan 0.000 0.499 545 P HA 0.030 nan 4.420 nan 0.000 0.260 545 P C 1.089 178.397 177.300 0.013 0.000 1.172 545 P CA 0.339 63.452 63.100 0.021 0.000 0.760 545 P CB 0.666 32.373 31.700 0.012 0.000 0.773 546 E N 3.754 123.970 120.200 0.028 0.000 2.130 546 E HA -0.224 4.126 4.350 0.000 0.000 0.196 546 E C -0.181 176.421 176.600 0.003 0.000 0.998 546 E CA 1.165 57.587 56.400 0.035 0.000 0.806 546 E CB -0.122 29.613 29.700 0.058 0.000 0.738 546 E HN 0.627 nan 8.360 nan 0.000 0.459 547 E N -0.562 119.636 120.200 -0.004 0.000 2.403 547 E HA 0.198 4.548 4.350 0.000 0.000 0.280 547 E C -1.493 175.101 176.600 -0.011 0.000 1.101 547 E CA -0.871 55.518 56.400 -0.018 0.000 0.856 547 E CB 0.181 29.870 29.700 -0.018 0.000 1.303 547 E HN 0.086 nan 8.360 nan 0.000 0.441 548 E N 0.818 121.009 120.200 -0.015 0.000 3.197 548 E HA 0.084 4.434 4.350 0.000 0.000 0.251 548 E C 0.922 177.519 176.600 -0.006 0.000 0.912 548 E CA 1.500 57.895 56.400 -0.010 0.000 0.960 548 E CB -0.296 29.397 29.700 -0.011 0.000 0.897 548 E HN 0.922 nan 8.360 nan 0.000 0.550 549 G N 2.777 111.576 108.800 -0.002 0.000 2.220 549 G HA2 -0.337 3.623 3.960 0.000 0.000 0.269 549 G HA3 -0.337 3.623 3.960 0.000 0.000 0.269 549 G C 0.701 175.602 174.900 0.002 0.000 0.977 549 G CA 0.166 45.266 45.100 0.000 0.000 0.634 549 G HN 0.826 nan 8.290 nan 0.000 0.539 550 G N -0.308 108.494 108.800 0.004 0.000 2.611 550 G HA2 0.541 4.501 3.960 0.000 0.000 0.273 550 G HA3 0.541 4.501 3.960 0.000 0.000 0.273 550 G C 0.555 175.465 174.900 0.017 0.000 1.305 550 G CA -0.095 45.010 45.100 0.009 0.000 1.010 550 G HN 0.742 nan 8.290 nan 0.000 0.509 551 R N -1.357 119.158 120.500 0.025 0.000 2.652 551 R HA 0.390 4.730 4.340 0.000 0.000 0.271 551 R C -0.759 175.568 176.300 0.045 0.000 1.129 551 R CA -0.769 55.351 56.100 0.034 0.000 1.200 551 R CB 0.112 30.435 30.300 0.040 0.000 1.146 551 R HN 0.158 nan 8.270 nan 0.000 0.581 552 L N 1.026 122.280 121.223 0.051 0.000 2.350 552 L HA 0.245 4.585 4.340 0.000 0.000 0.275 552 L C 0.199 177.111 176.870 0.072 0.000 1.099 552 L CA 0.121 54.996 54.840 0.059 0.000 0.808 552 L CB 0.778 42.875 42.059 0.062 0.000 1.149 552 L HN 0.690 nan 8.230 nan 0.000 0.442 553 E N 0.071 120.311 120.200 0.067 0.000 2.293 553 E HA 0.647 4.997 4.350 0.000 0.000 0.270 553 E C -1.298 175.313 176.600 0.019 0.000 0.879 553 E CA -0.861 55.577 56.400 0.063 0.000 0.756 553 E CB 1.610 31.370 29.700 0.101 0.000 1.208 553 E HN 0.409 nan 8.360 nan 0.000 0.428 554 T N 2.968 117.513 114.554 -0.015 0.000 2.829 554 T HA 0.427 4.777 4.350 0.000 0.000 0.282 554 T C 0.014 174.564 174.700 -0.250 0.000 0.990 554 T CA -0.515 61.537 62.100 -0.079 0.000 1.028 554 T CB 0.422 69.284 68.868 -0.011 0.000 0.951 554 T HN 0.404 nan 8.240 nan 0.000 0.460 555 I N 4.045 124.410 120.570 -0.342 0.000 2.460 555 I HA 0.275 4.445 4.170 0.000 0.000 0.277 555 I C -0.227 175.623 176.117 -0.444 0.000 1.057 555 I CA -0.514 60.451 61.300 -0.557 0.000 1.179 555 I CB 0.599 38.234 38.000 -0.608 0.000 1.329 555 I HN 0.367 nan 8.210 nan 0.000 0.478 556 L N 4.756 125.744 121.223 -0.392 0.000 2.416 556 L HA 0.339 4.679 4.340 0.000 0.000 0.272 556 L C 1.187 177.813 176.870 -0.406 0.000 1.161 556 L CA -0.178 54.442 54.840 -0.366 0.000 0.845 556 L CB 0.543 42.483 42.059 -0.197 0.000 1.119 556 L HN 0.549 nan 8.230 nan 0.000 0.464 557 G N 1.358 109.954 108.800 -0.341 0.000 2.527 557 G HA2 0.036 3.996 3.960 0.000 0.000 0.248 557 G HA3 0.036 3.996 3.960 0.000 0.000 0.248 557 G C 0.285 175.048 174.900 -0.229 0.000 1.231 557 G CA -0.376 44.553 45.100 -0.285 0.000 0.838 557 G HN 0.867 nan 8.290 nan 0.000 0.570 558 W N 1.207 122.495 121.300 -0.019 0.000 2.321 558 W HA -0.049 4.611 4.660 0.000 0.000 0.306 558 W C -0.304 176.190 176.519 -0.042 0.000 1.217 558 W CA 1.266 58.598 57.345 -0.021 0.000 1.257 558 W CB -0.667 28.789 29.460 -0.006 0.000 1.145 558 W HN 0.495 nan 8.180 nan 0.000 0.509 559 P HA -0.194 nan 4.420 nan 0.000 0.216 559 P C 1.845 179.176 177.300 0.051 0.000 1.153 559 P CA 1.407 64.563 63.100 0.093 0.000 0.848 559 P CB -0.249 31.480 31.700 0.048 0.000 0.787 560 L N -0.701 120.526 121.223 0.006 0.000 2.027 560 L HA -0.152 4.188 4.340 0.000 0.000 0.206 560 L C 2.161 179.030 176.870 -0.001 0.000 1.074 560 L CA 1.816 56.649 54.840 -0.013 0.000 0.745 560 L CB -0.889 41.112 42.059 -0.096 0.000 0.898 560 L HN -0.047 nan 8.230 nan 0.000 0.433 561 A N -0.234 122.567 122.820 -0.032 0.000 1.948 561 A HA -0.248 4.072 4.320 0.000 0.000 0.220 561 A C 1.973 179.524 177.584 -0.055 0.000 1.177 561 A CA 1.841 53.832 52.037 -0.077 0.000 0.636 561 A CB -0.509 18.395 19.000 -0.161 0.000 0.815 561 A HN 0.608 nan 8.150 nan 0.000 0.449 562 E N -0.797 119.424 120.200 0.035 0.000 2.274 562 E HA -0.101 4.249 4.350 0.000 0.000 0.194 562 E C 1.479 178.092 176.600 0.021 0.000 0.996 562 E CA 0.318 56.733 56.400 0.024 0.000 0.840 562 E CB -0.087 29.644 29.700 0.052 0.000 0.772 562 E HN 0.350 nan 8.360 nan 0.000 0.491 563 R N 1.304 121.826 120.500 0.037 0.000 2.310 563 R HA 0.031 4.372 4.340 0.000 0.000 0.202 563 R C 1.093 177.448 176.300 0.092 0.000 0.933 563 R CA 0.297 56.437 56.100 0.066 0.000 1.054 563 R CB -0.404 29.937 30.300 0.067 0.000 0.985 563 R HN 0.221 nan 8.270 nan 0.000 0.489 564 T N -2.073 112.507 114.554 0.044 0.000 2.701 564 T HA 0.307 4.657 4.350 0.000 0.000 0.303 564 T C 0.432 175.135 174.700 0.005 0.000 1.030 564 T CA -0.443 61.686 62.100 0.049 0.000 1.010 564 T CB 1.410 70.268 68.868 -0.017 0.000 1.007 564 T HN -0.171 nan 8.240 nan 0.000 0.532 565 V N 1.139 121.039 119.914 -0.023 0.000 2.612 565 V HA 0.491 4.611 4.120 0.000 0.000 0.301 565 V C -0.584 175.503 176.094 -0.013 0.000 1.059 565 V CA -0.838 61.379 62.300 -0.138 0.000 0.886 565 V CB 1.874 33.367 31.823 -0.551 0.000 1.007 565 V HN 0.927 nan 8.190 nan 0.000 0.426 566 V N 6.406 126.319 119.914 -0.002 0.000 2.555 566 V HA 0.668 4.788 4.120 0.000 0.000 0.302 566 V C -0.154 175.965 176.094 0.041 0.000 1.038 566 V CA -0.533 61.817 62.300 0.084 0.000 0.887 566 V CB 1.831 33.695 31.823 0.069 0.000 0.991 566 V HN 0.833 nan 8.190 nan 0.000 0.434 567 I N 1.940 122.585 120.570 0.125 0.000 3.145 567 I HA 0.806 4.976 4.170 0.000 0.000 0.313 567 I C -2.927 173.193 176.117 0.005 0.000 1.122 567 I CA -2.981 58.331 61.300 0.019 0.000 0.987 567 I CB 2.505 40.602 38.000 0.162 0.000 1.236 567 I HN 0.347 nan 8.210 nan 0.000 0.453 568 P HA 0.210 nan 4.420 nan 0.000 0.274 568 P C -0.856 176.542 177.300 0.162 0.000 1.246 568 P CA -0.250 62.647 63.100 -0.337 0.000 0.795 568 P CB 1.015 31.999 31.700 -1.194 0.000 1.006 569 S N -0.023 115.853 115.700 0.292 0.000 2.690 569 S HA 0.592 5.062 4.470 0.000 0.000 0.291 569 S C 0.830 175.760 174.600 0.549 0.000 1.138 569 S CA -0.271 58.215 58.200 0.477 0.000 1.013 569 S CB 0.498 63.940 63.200 0.404 0.000 1.053 569 S HN 0.374 nan 8.310 nan 0.000 0.539 570 A N 2.467 125.548 122.820 0.434 0.000 2.308 570 A HA 0.410 4.730 4.320 0.000 0.000 0.217 570 A C 0.451 178.174 177.584 0.231 0.000 1.216 570 A CA -0.097 52.136 52.037 0.328 0.000 0.864 570 A CB -0.379 18.726 19.000 0.175 0.000 0.902 570 A HN 0.732 nan 8.150 nan 0.000 0.499 571 I N 2.823 123.526 120.570 0.221 0.000 2.396 571 I HA 0.208 4.378 4.170 0.000 0.000 0.289 571 I C -2.116 174.108 176.117 0.178 0.000 1.056 571 I CA -1.754 59.642 61.300 0.159 0.000 1.365 571 I CB 1.384 39.448 38.000 0.107 0.000 1.407 571 I HN 0.159 nan 8.210 nan 0.000 0.509 572 P HA 0.245 nan 4.420 nan 0.000 0.287 572 P C -0.696 176.723 177.300 0.199 0.000 1.270 572 P CA -0.438 62.760 63.100 0.163 0.000 0.844 572 P CB 1.502 33.286 31.700 0.141 0.000 1.068 573 T N -1.576 113.045 114.554 0.112 0.000 2.922 573 T HA 0.267 4.617 4.350 0.000 0.000 0.285 573 T C -0.114 174.646 174.700 0.099 0.000 1.005 573 T CA -0.614 61.513 62.100 0.046 0.000 1.061 573 T CB 0.619 69.391 68.868 -0.161 0.000 1.007 573 T HN 0.232 nan 8.240 nan 0.000 0.502 574 D N 2.921 123.406 120.400 0.140 0.000 2.313 574 D HA 0.278 4.918 4.640 0.000 0.000 0.239 574 D C -1.139 175.198 176.300 0.061 0.000 1.142 574 D CA -2.335 51.728 54.000 0.105 0.000 0.847 574 D CB 1.931 42.804 40.800 0.123 0.000 1.082 574 D HN 0.339 nan 8.370 nan 0.000 0.480 575 P HA -0.050 nan 4.420 nan 0.000 0.218 575 P C 0.689 178.009 177.300 0.033 0.000 1.152 575 P CA 0.557 63.680 63.100 0.038 0.000 0.826 575 P CB 0.516 32.241 31.700 0.041 0.000 0.790 576 R N -0.205 120.317 120.500 0.037 0.000 2.363 576 R HA 0.182 4.522 4.340 0.000 0.000 0.236 576 R C 1.088 177.407 176.300 0.031 0.000 0.966 576 R CA 0.149 56.267 56.100 0.030 0.000 1.100 576 R CB -0.607 29.710 30.300 0.028 0.000 1.125 576 R HN 0.270 nan 8.270 nan 0.000 0.514 577 N N -0.051 118.672 118.700 0.039 0.000 2.423 577 N HA 0.034 4.774 4.740 0.000 0.000 0.262 577 N C -0.840 174.701 175.510 0.051 0.000 1.467 577 N CA -0.164 52.912 53.050 0.043 0.000 0.847 577 N CB 0.894 39.411 38.487 0.050 0.000 1.394 577 N HN -0.148 nan 8.380 nan 0.000 0.495 578 V N 0.817 120.752 119.914 0.035 0.000 2.752 578 V HA 0.096 4.216 4.120 0.000 0.000 0.306 578 V C 1.631 177.740 176.094 0.025 0.000 1.099 578 V CA 1.943 64.257 62.300 0.022 0.000 1.240 578 V CB 0.676 32.502 31.823 0.004 0.000 0.887 578 V HN 0.674 nan 8.190 nan 0.000 0.499 579 G N 3.277 112.095 108.800 0.030 0.000 2.279 579 G HA2 -0.137 3.823 3.960 0.000 0.000 0.223 579 G HA3 -0.137 3.823 3.960 0.000 0.000 0.223 579 G C 0.590 175.518 174.900 0.048 0.000 1.015 579 G CA 0.023 45.136 45.100 0.022 0.000 0.621 579 G HN 1.431 nan 8.290 nan 0.000 0.506 580 G N 0.211 109.058 108.800 0.078 0.000 2.569 580 G HA2 0.467 4.427 3.960 0.000 0.000 0.249 580 G HA3 0.467 4.427 3.960 0.000 0.000 0.249 580 G C -0.502 174.451 174.900 0.089 0.000 1.216 580 G CA 0.184 45.322 45.100 0.064 0.000 0.845 580 G HN 0.211 nan 8.290 nan 0.000 0.568 581 D N -0.199 120.189 120.400 -0.019 0.000 2.302 581 D HA 0.127 4.767 4.640 0.000 0.000 0.248 581 D C 0.562 176.661 176.300 -0.336 0.000 1.094 581 D CA -0.360 53.570 54.000 -0.117 0.000 0.897 581 D CB 1.902 42.643 40.800 -0.098 0.000 1.200 581 D HN 0.183 nan 8.370 nan 0.000 0.429 582 L N 2.535 123.335 121.223 -0.706 0.000 2.628 582 L HA -0.030 4.310 4.340 0.000 0.000 0.274 582 L C 0.003 176.627 176.870 -0.410 0.000 1.209 582 L CA -0.052 54.229 54.840 -0.932 0.000 0.930 582 L CB -0.173 41.263 42.059 -1.038 0.000 1.183 582 L HN 0.220 nan 8.230 nan 0.000 0.492 583 D N 7.846 128.066 120.400 -0.300 0.000 2.344 583 D HA 0.175 4.815 4.640 0.000 0.000 0.253 583 D C -1.482 174.738 176.300 -0.133 0.000 1.255 583 D CA -1.663 52.241 54.000 -0.160 0.000 0.894 583 D CB 1.038 41.776 40.800 -0.102 0.000 1.067 583 D HN 0.480 nan 8.370 nan 0.000 0.492 584 P HA -0.241 nan 4.420 nan 0.000 0.218 584 P C 0.957 178.225 177.300 -0.053 0.000 1.146 584 P CA 0.993 64.045 63.100 -0.079 0.000 0.820 584 P CB 0.018 31.681 31.700 -0.061 0.000 0.778 585 S N -0.612 115.060 115.700 -0.046 0.000 2.607 585 S HA -0.013 4.457 4.470 0.000 0.000 0.224 585 S C 1.796 176.384 174.600 -0.020 0.000 0.969 585 S CA 0.739 58.923 58.200 -0.027 0.000 0.927 585 S CB -1.123 62.063 63.200 -0.022 0.000 0.772 585 S HN 0.306 nan 8.310 nan 0.000 0.533 586 S N 0.112 115.795 115.700 -0.029 0.000 2.575 586 S HA 0.343 4.813 4.470 0.000 0.000 0.215 586 S C 0.203 174.807 174.600 0.006 0.000 0.966 586 S CA -0.587 57.609 58.200 -0.007 0.000 0.911 586 S CB -0.650 62.547 63.200 -0.005 0.000 0.780 586 S HN 0.360 nan 8.310 nan 0.000 0.514 587 I N 3.416 123.981 120.570 -0.008 0.000 2.416 587 I HA 0.369 4.539 4.170 0.000 0.000 0.288 587 I C -2.479 173.648 176.117 0.017 0.000 1.051 587 I CA -2.231 59.073 61.300 0.007 0.000 1.375 587 I CB 0.435 38.431 38.000 -0.008 0.000 1.407 587 I HN -0.009 nan 8.210 nan 0.000 0.516 588 P HA 0.106 nan 4.420 nan 0.000 0.276 588 P C 0.210 177.515 177.300 0.008 0.000 1.253 588 P CA -0.182 62.929 63.100 0.019 0.000 0.766 588 P CB 0.619 32.334 31.700 0.024 0.000 0.845 589 D N 3.397 123.797 120.400 0.001 0.000 2.160 589 D HA -0.235 4.405 4.640 0.000 0.000 0.189 589 D C 1.469 177.761 176.300 -0.013 0.000 1.003 589 D CA 1.670 55.668 54.000 -0.004 0.000 0.846 589 D CB -0.067 40.730 40.800 -0.006 0.000 0.949 589 D HN 0.467 nan 8.370 nan 0.000 0.446 590 K N 0.383 120.771 120.400 -0.020 0.000 2.173 590 K HA -0.223 4.097 4.320 0.000 0.000 0.207 590 K C 2.078 178.645 176.600 -0.056 0.000 1.046 590 K CA 1.144 57.410 56.287 -0.036 0.000 0.929 590 K CB -0.157 32.320 32.500 -0.038 0.000 0.720 590 K HN 0.309 nan 8.250 nan 0.000 0.453 591 E N 0.793 120.970 120.200 -0.038 0.000 2.158 591 E HA -0.195 4.155 4.350 0.000 0.000 0.191 591 E C 2.061 178.631 176.600 -0.049 0.000 0.982 591 E CA 0.623 56.993 56.400 -0.051 0.000 0.823 591 E CB 0.186 29.899 29.700 0.022 0.000 0.766 591 E HN 0.106 nan 8.360 nan 0.000 0.468 592 Q N 0.249 120.042 119.800 -0.011 0.000 2.224 592 Q HA -0.007 4.333 4.340 0.000 0.000 0.203 592 Q C 1.685 177.674 176.000 -0.019 0.000 0.970 592 Q CA 1.433 57.240 55.803 0.008 0.000 0.865 592 Q CB -0.212 28.535 28.738 0.015 0.000 0.922 592 Q HN 0.340 nan 8.270 nan 0.000 0.445 593 A N 0.314 123.109 122.820 -0.042 0.000 2.066 593 A HA -0.005 4.315 4.320 0.000 0.000 0.218 593 A C 1.646 179.184 177.584 -0.076 0.000 1.157 593 A CA 1.147 53.159 52.037 -0.042 0.000 0.670 593 A CB -0.623 18.356 19.000 -0.035 0.000 0.804 593 A HN 0.574 nan 8.150 nan 0.000 0.453 594 I N -4.889 115.575 120.570 -0.177 0.000 3.914 594 I HA 0.339 4.510 4.170 0.000 0.000 0.333 594 I C 0.405 176.281 176.117 -0.403 0.000 1.449 594 I CA 0.194 61.294 61.300 -0.332 0.000 1.135 594 I CB 0.718 38.258 38.000 -0.766 0.000 1.073 594 I HN -0.038 nan 8.210 nan 0.000 0.401 595 S N 1.484 117.062 115.700 -0.203 0.000 2.602 595 S HA 0.512 4.982 4.470 0.000 0.000 0.240 595 S C 1.036 175.758 174.600 0.204 0.000 0.992 595 S CA -0.240 57.900 58.200 -0.101 0.000 0.971 595 S CB 0.218 63.435 63.200 0.028 0.000 0.855 595 S HN 0.592 nan 8.310 nan 0.000 0.481 596 A N 1.517 124.409 122.820 0.120 0.000 2.425 596 A HA 0.551 4.871 4.320 0.000 0.000 0.242 596 A C 0.091 177.755 177.584 0.134 0.000 1.077 596 A CA 0.016 52.114 52.037 0.103 0.000 0.781 596 A CB 0.150 19.183 19.000 0.054 0.000 1.020 596 A HN 0.485 nan 8.150 nan 0.000 0.494 597 L N 1.451 122.688 121.223 0.024 0.000 2.358 597 L HA 0.451 4.791 4.340 0.000 0.000 0.268 597 L C -1.954 174.825 176.870 -0.152 0.000 1.032 597 L CA -1.976 52.814 54.840 -0.083 0.000 0.805 597 L CB 0.858 42.805 42.059 -0.188 0.000 1.253 597 L HN 0.493 nan 8.230 nan 0.000 0.452 598 P HA 0.145 nan 4.420 nan 0.000 0.276 598 P C -1.388 175.695 177.300 -0.361 0.000 1.244 598 P CA -0.432 62.560 63.100 -0.180 0.000 0.801 598 P CB 0.507 32.172 31.700 -0.058 0.000 1.006 599 D N 0.821 121.109 120.400 -0.188 0.000 2.295 599 D HA 0.133 4.773 4.640 0.000 0.000 0.248 599 D C -0.828 175.455 176.300 -0.027 0.000 1.154 599 D CA -0.088 53.806 54.000 -0.177 0.000 0.857 599 D CB 0.068 40.820 40.800 -0.080 0.000 1.117 599 D HN 0.084 nan 8.370 nan 0.000 0.468 600 Y N 1.492 121.774 120.300 -0.030 0.000 2.307 600 Y HA 0.501 5.051 4.550 0.000 0.000 0.324 600 Y C 0.832 176.718 175.900 -0.024 0.000 1.238 600 Y CA -1.971 56.112 58.100 -0.028 0.000 1.280 600 Y CB 0.629 39.103 38.460 0.023 0.000 1.248 600 Y HN 0.399 nan 8.280 nan 0.000 0.508 601 A N 0.903 123.784 122.820 0.103 0.000 2.450 601 A HA 0.406 4.726 4.320 0.000 0.000 0.255 601 A C 0.534 178.225 177.584 0.178 0.000 1.096 601 A CA 0.076 52.156 52.037 0.070 0.000 0.778 601 A CB -0.152 18.810 19.000 -0.062 0.000 1.031 601 A HN 0.818 nan 8.150 nan 0.000 0.494 602 S N 1.111 116.902 115.700 0.153 0.000 2.559 602 S HA 0.231 4.701 4.470 0.000 0.000 0.226 602 S C 0.198 174.877 174.600 0.132 0.000 1.000 602 S CA -0.264 58.024 58.200 0.146 0.000 0.948 602 S CB 0.010 63.269 63.200 0.098 0.000 0.870 602 S HN 0.763 nan 8.310 nan 0.000 0.497 603 Q N 1.410 121.302 119.800 0.153 0.000 2.347 603 Q HA 0.486 4.826 4.340 0.000 0.000 0.271 603 Q C -3.070 173.018 176.000 0.147 0.000 1.064 603 Q CA -2.398 53.471 55.803 0.109 0.000 0.800 603 Q CB 1.250 30.032 28.738 0.074 0.000 1.304 603 Q HN 0.004 nan 8.270 nan 0.000 0.438 604 P HA -0.166 nan 4.420 nan 0.000 0.266 604 P C 0.288 177.657 177.300 0.116 0.000 1.162 604 P CA 0.639 63.741 63.100 0.004 0.000 0.758 604 P CB 0.319 31.992 31.700 -0.046 0.000 0.774 605 G N 0.000 108.897 108.800 0.162 0.000 5.446 605 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 605 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 605 G CA 0.000 45.220 45.100 0.200 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925