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 2iy1_1_C DATA FIRST_RESID 419 DATA SEQUENCE EFPEITEEME KEIKNVFRNG NQDEVLSEAF RLTITRKDIQ TLNHLNWLND DATA SEQUENCE EIINFYMNML MERSKEKGLP SVHAFNTFFF TKLKTAGYQA VKRWTKKVDV DATA SEQUENCE FSVDILLVPI HLGVHWCLAV VDFRKKNITY YDSMGGINNE ACRILLQYLK DATA SEQUENCE QESIDKKRKE FDTNGWQLFS KKSQEIPQQM NGSDAGMFAC KYADCITKDR DATA SEQUENCE PINFTQQHMP YFRKRMVWEI LHRKLL 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 419 E HA 0.000 nan 4.350 nan 0.000 0.291 419 E C 0.000 176.124 176.600 -0.794 0.000 1.382 419 E CA 0.000 56.177 56.400 -0.371 0.000 0.976 419 E CB 0.000 29.552 29.700 -0.246 0.000 0.812 420 F N 2.900 122.843 119.950 -0.011 0.000 3.065 420 F HA 0.223 4.750 4.527 0.000 0.000 0.383 420 F C -1.944 173.890 175.800 0.057 0.000 1.259 420 F CA -1.190 56.815 58.000 0.008 0.000 1.217 420 F CB 1.121 39.947 39.000 -0.290 0.000 2.042 420 F HN 0.010 nan 8.300 nan 0.000 0.641 421 P HA -0.078 nan 4.420 nan 0.000 0.266 421 P C 0.026 177.435 177.300 0.181 0.000 1.186 421 P CA 0.150 63.325 63.100 0.126 0.000 0.767 421 P CB 1.066 32.801 31.700 0.058 0.000 0.820 422 E N 1.617 121.864 120.200 0.078 0.000 2.398 422 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 422 E C -0.266 176.347 176.600 0.022 0.000 1.046 422 E CA -0.421 56.022 56.400 0.072 0.000 0.908 422 E CB 0.334 30.039 29.700 0.008 0.000 0.963 422 E HN 0.337 nan 8.360 nan 0.000 0.431 423 I N 4.691 125.295 120.570 0.057 0.000 2.308 423 I HA 0.025 4.195 4.170 -0.000 0.000 0.293 423 I C 0.859 176.926 176.117 -0.084 0.000 1.078 423 I CA -0.337 60.922 61.300 -0.069 0.000 1.292 423 I CB 0.550 38.529 38.000 -0.036 0.000 1.423 423 I HN 0.513 nan 8.210 nan 0.000 0.493 424 T N 1.123 115.586 114.554 -0.152 0.000 2.828 424 T HA 0.159 4.509 4.350 -0.000 0.000 0.290 424 T C 1.072 175.727 174.700 -0.076 0.000 1.019 424 T CA -0.577 61.459 62.100 -0.108 0.000 1.031 424 T CB 1.296 70.087 68.868 -0.130 0.000 1.001 424 T HN 0.587 nan 8.240 nan 0.000 0.531 425 E N 0.898 121.072 120.200 -0.043 0.000 2.065 425 E HA -0.283 4.067 4.350 -0.000 0.000 0.201 425 E C 2.137 178.730 176.600 -0.012 0.000 1.016 425 E CA 2.079 58.467 56.400 -0.020 0.000 0.818 425 E CB -0.170 29.523 29.700 -0.011 0.000 0.749 425 E HN 0.973 nan 8.360 nan 0.000 0.453 426 E N 0.454 120.647 120.200 -0.012 0.000 2.204 426 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 426 E C 2.007 178.631 176.600 0.041 0.000 0.989 426 E CA 1.038 57.450 56.400 0.020 0.000 0.824 426 E CB -0.217 29.503 29.700 0.033 0.000 0.756 426 E HN 0.229 nan 8.360 nan 0.000 0.477 427 M N 0.687 120.265 119.600 -0.036 0.000 2.067 427 M HA -0.141 4.339 4.480 -0.000 0.000 0.260 427 M C 2.229 178.537 176.300 0.015 0.000 1.069 427 M CA 1.514 56.776 55.300 -0.064 0.000 1.117 427 M CB -0.110 32.266 32.600 -0.372 0.000 1.334 427 M HN 0.042 nan 8.290 nan 0.000 0.407 428 E N 0.800 120.989 120.200 -0.018 0.000 2.086 428 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 428 E C 1.890 178.502 176.600 0.020 0.000 1.012 428 E CA 1.503 57.906 56.400 0.005 0.000 0.812 428 E CB -0.437 29.267 29.700 0.006 0.000 0.743 428 E HN 0.511 nan 8.360 nan 0.000 0.453 429 K N 0.350 120.767 120.400 0.028 0.000 2.147 429 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 429 K C 2.181 178.801 176.600 0.033 0.000 1.049 429 K CA 0.994 57.300 56.287 0.031 0.000 0.936 429 K CB -0.088 32.431 32.500 0.033 0.000 0.722 429 K HN 0.189 nan 8.250 nan 0.000 0.446 430 E N 0.682 120.919 120.200 0.061 0.000 2.158 430 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 430 E C 1.909 178.500 176.600 -0.014 0.000 0.982 430 E CA 0.383 56.822 56.400 0.066 0.000 0.823 430 E CB 0.168 29.983 29.700 0.192 0.000 0.766 430 E HN 0.204 nan 8.360 nan 0.000 0.468 431 I N 0.852 121.397 120.570 -0.041 0.000 2.206 431 I HA -0.215 3.955 4.170 -0.000 0.000 0.239 431 I C 2.562 178.491 176.117 -0.313 0.000 1.078 431 I CA 0.917 62.074 61.300 -0.239 0.000 1.367 431 I CB -0.198 37.688 38.000 -0.190 0.000 1.078 431 I HN -0.016 nan 8.210 nan 0.000 0.413 432 K N 0.984 121.336 120.400 -0.081 0.000 2.173 432 K HA -0.293 4.027 4.320 -0.000 0.000 0.207 432 K C 1.866 178.488 176.600 0.038 0.000 1.046 432 K CA 2.057 58.375 56.287 0.052 0.000 0.929 432 K CB -0.162 32.379 32.500 0.067 0.000 0.720 432 K HN 0.186 nan 8.250 nan 0.000 0.453 433 N N -0.069 118.620 118.700 -0.017 0.000 2.142 433 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 433 N C 1.542 177.040 175.510 -0.020 0.000 1.023 433 N CA 1.618 54.663 53.050 -0.009 0.000 0.852 433 N CB 0.169 38.645 38.487 -0.017 0.000 0.998 433 N HN 0.175 nan 8.380 nan 0.000 0.424 434 V N -2.755 117.103 119.914 -0.092 0.000 3.506 434 V HA 0.183 4.303 4.120 -0.000 0.000 0.263 434 V C 1.358 177.460 176.094 0.013 0.000 1.203 434 V CA 0.654 62.902 62.300 -0.087 0.000 1.133 434 V CB -0.845 30.883 31.823 -0.159 0.000 0.802 434 V HN -0.012 nan 8.190 nan 0.000 0.459 435 F N 1.014 120.957 119.950 -0.013 0.000 2.502 435 F HA 0.274 4.801 4.527 0.000 0.000 0.298 435 F C 1.705 177.504 175.800 -0.001 0.000 1.111 435 F CA -0.308 57.682 58.000 -0.017 0.000 1.445 435 F CB -0.474 38.500 39.000 -0.042 0.000 1.081 435 F HN 0.129 nan 8.300 nan 0.000 0.558 436 R N 1.145 121.753 120.500 0.179 0.000 2.784 436 R HA -0.052 4.288 4.340 -0.000 0.000 0.266 436 R C 0.412 176.762 176.300 0.084 0.000 1.044 436 R CA -0.395 55.771 56.100 0.110 0.000 1.151 436 R CB -0.154 30.188 30.300 0.069 0.000 1.037 436 R HN 0.061 nan 8.270 nan 0.000 0.478 437 N N -0.264 118.474 118.700 0.064 0.000 2.181 437 N HA -0.033 4.707 4.740 -0.000 0.000 0.251 437 N C -0.021 175.509 175.510 0.034 0.000 1.234 437 N CA 1.754 54.831 53.050 0.044 0.000 0.835 437 N CB 0.402 38.909 38.487 0.034 0.000 1.082 437 N HN 0.700 nan 8.380 nan 0.000 0.460 438 G N 1.128 109.944 108.800 0.026 0.000 2.320 438 G HA2 0.026 3.986 3.960 -0.000 0.000 0.297 438 G HA3 0.026 3.986 3.960 -0.000 0.000 0.297 438 G C -1.221 173.686 174.900 0.011 0.000 1.344 438 G CA -0.936 44.173 45.100 0.015 0.000 0.851 438 G HN 0.736 nan 8.290 nan 0.000 0.567 439 N N 0.573 119.276 118.700 0.004 0.000 2.347 439 N HA -0.069 4.671 4.740 -0.000 0.000 0.278 439 N C 1.510 177.022 175.510 0.003 0.000 1.367 439 N CA 0.738 53.789 53.050 0.002 0.000 0.898 439 N CB 1.185 39.670 38.487 -0.004 0.000 1.203 439 N HN 0.799 nan 8.380 nan 0.000 0.491 440 Q N 2.858 122.662 119.800 0.008 0.000 2.197 440 Q HA -0.185 4.155 4.340 -0.000 0.000 0.207 440 Q C 0.030 176.034 176.000 0.006 0.000 0.984 440 Q CA 1.658 57.468 55.803 0.012 0.000 0.869 440 Q CB 0.193 28.940 28.738 0.015 0.000 0.906 440 Q HN 0.536 nan 8.270 nan 0.000 0.426 441 D N 0.500 120.900 120.400 0.001 0.000 2.339 441 D HA -0.012 4.628 4.640 -0.000 0.000 0.217 441 D C -0.372 175.919 176.300 -0.014 0.000 1.050 441 D CA 0.108 54.106 54.000 -0.004 0.000 0.856 441 D CB -0.031 40.768 40.800 -0.002 0.000 0.922 441 D HN 0.472 nan 8.370 nan 0.000 0.518 442 E N 1.183 121.372 120.200 -0.017 0.000 2.480 442 E HA 0.016 4.366 4.350 -0.000 0.000 0.258 442 E C -0.353 176.221 176.600 -0.043 0.000 0.984 442 E CA -0.186 56.197 56.400 -0.028 0.000 0.930 442 E CB 0.745 30.428 29.700 -0.027 0.000 0.936 442 E HN -0.236 nan 8.360 nan 0.000 0.466 443 V N 7.105 126.989 119.914 -0.051 0.000 2.521 443 V HA -0.022 4.098 4.120 -0.000 0.000 0.286 443 V C 1.124 177.162 176.094 -0.093 0.000 1.034 443 V CA 0.269 62.526 62.300 -0.072 0.000 1.045 443 V CB 0.775 32.559 31.823 -0.065 0.000 0.974 443 V HN 0.774 nan 8.190 nan 0.000 0.480 444 L N 3.182 124.331 121.223 -0.124 0.000 2.537 444 L HA 0.311 4.651 4.340 -0.000 0.000 0.224 444 L C 0.910 177.664 176.870 -0.193 0.000 1.065 444 L CA 0.562 55.313 54.840 -0.148 0.000 0.860 444 L CB 0.604 42.574 42.059 -0.148 0.000 1.086 444 L HN 0.665 nan 8.230 nan 0.000 0.482 445 S N -0.261 115.304 115.700 -0.225 0.000 2.541 445 S HA 0.458 4.928 4.470 -0.000 0.000 0.271 445 S C -1.461 173.019 174.600 -0.200 0.000 1.133 445 S CA -0.509 57.546 58.200 -0.241 0.000 0.876 445 S CB 2.133 65.142 63.200 -0.318 0.000 1.105 445 S HN 0.187 nan 8.310 nan 0.000 0.470 446 E N 1.818 121.959 120.200 -0.098 0.000 2.263 446 E HA 0.727 5.077 4.350 -0.000 0.000 0.268 446 E C -1.252 175.337 176.600 -0.017 0.000 0.884 446 E CA -0.613 55.774 56.400 -0.021 0.000 0.766 446 E CB 1.699 31.366 29.700 -0.055 0.000 1.196 446 E HN 0.916 nan 8.360 nan 0.000 0.416 447 A N 2.682 125.516 122.820 0.024 0.000 2.567 447 A HA 0.485 4.805 4.320 -0.000 0.000 0.291 447 A C -0.845 176.487 177.584 -0.419 0.000 1.048 447 A CA -0.517 51.247 52.037 -0.455 0.000 0.661 447 A CB 0.124 18.490 19.000 -1.056 0.000 1.288 447 A HN 0.877 nan 8.150 nan 0.000 0.424 448 F N -0.171 119.735 119.950 -0.072 0.000 3.093 448 F HA -0.234 4.293 4.527 -0.000 0.000 0.287 448 F C 1.114 176.893 175.800 -0.035 0.000 0.882 448 F CA 0.893 58.834 58.000 -0.099 0.000 1.063 448 F CB -1.699 37.176 39.000 -0.208 0.000 1.097 448 F HN 0.809 nan 8.300 nan 0.000 0.604 449 R N -0.941 119.598 120.500 0.066 0.000 3.460 449 R HA -0.185 4.155 4.340 -0.000 0.000 0.254 449 R C -0.331 176.033 176.300 0.106 0.000 1.028 449 R CA 0.981 57.116 56.100 0.058 0.000 0.688 449 R CB -1.482 28.839 30.300 0.036 0.000 1.062 449 R HN 0.540 nan 8.270 nan 0.000 0.463 450 L N -1.361 119.975 121.223 0.189 0.000 2.303 450 L HA 0.572 4.912 4.340 -0.000 0.000 0.266 450 L C 0.518 177.520 176.870 0.220 0.000 1.011 450 L CA -0.860 54.127 54.840 0.245 0.000 0.818 450 L CB 2.229 44.528 42.059 0.400 0.000 1.326 450 L HN -0.150 nan 8.230 nan 0.000 0.435 451 T N 1.976 116.608 114.554 0.129 0.000 2.861 451 T HA 0.585 4.935 4.350 -0.000 0.000 0.287 451 T C -0.862 173.784 174.700 -0.091 0.000 1.003 451 T CA -0.320 61.783 62.100 0.005 0.000 0.977 451 T CB 1.424 70.293 68.868 0.002 0.000 0.996 451 T HN 0.149 nan 8.240 nan 0.000 0.448 452 I N 4.166 124.592 120.570 -0.239 0.000 2.389 452 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 452 I C 0.991 177.002 176.117 -0.178 0.000 0.999 452 I CA -0.588 60.541 61.300 -0.285 0.000 1.129 452 I CB 1.539 39.200 38.000 -0.565 0.000 1.288 452 I HN 0.743 nan 8.210 nan 0.000 0.444 453 T N 2.648 117.140 114.554 -0.103 0.000 2.936 453 T HA 0.404 4.754 4.350 -0.000 0.000 0.282 453 T C 1.189 175.860 174.700 -0.049 0.000 1.003 453 T CA -0.639 61.422 62.100 -0.066 0.000 1.005 453 T CB 1.834 70.683 68.868 -0.030 0.000 1.097 453 T HN 0.621 nan 8.240 nan 0.000 0.532 454 R N 0.307 120.790 120.500 -0.029 0.000 2.127 454 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 454 R C 2.326 178.643 176.300 0.028 0.000 1.134 454 R CA 1.724 57.823 56.100 -0.001 0.000 0.975 454 R CB -0.277 30.026 30.300 0.006 0.000 0.865 454 R HN 0.803 nan 8.270 nan 0.000 0.447 455 K N 0.110 120.524 120.400 0.022 0.000 2.097 455 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 455 K C 1.054 177.683 176.600 0.048 0.000 1.050 455 K CA 1.877 58.186 56.287 0.037 0.000 0.938 455 K CB 0.079 32.599 32.500 0.033 0.000 0.718 455 K HN 0.200 nan 8.250 nan 0.000 0.442 456 D N 0.921 121.339 120.400 0.029 0.000 2.123 456 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 456 D C 1.961 178.289 176.300 0.046 0.000 0.976 456 D CA 0.747 54.765 54.000 0.030 0.000 0.831 456 D CB -0.029 40.762 40.800 -0.014 0.000 0.974 456 D HN 0.179 nan 8.370 nan 0.000 0.469 457 I N 1.616 122.209 120.570 0.039 0.000 2.264 457 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 457 I C 2.333 178.584 176.117 0.223 0.000 1.111 457 I CA 1.086 62.438 61.300 0.086 0.000 1.382 457 I CB -0.957 37.056 38.000 0.023 0.000 1.060 457 I HN 0.027 nan 8.210 nan 0.000 0.418 458 Q N -0.034 119.873 119.800 0.178 0.000 2.226 458 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 458 Q C 2.145 178.202 176.000 0.094 0.000 0.975 458 Q CA 1.949 57.840 55.803 0.146 0.000 0.866 458 Q CB -0.445 28.350 28.738 0.094 0.000 0.915 458 Q HN 0.701 nan 8.270 nan 0.000 0.440 459 T N -2.438 112.184 114.554 0.114 0.000 3.035 459 T HA -0.005 4.345 4.350 -0.000 0.000 0.268 459 T C 1.785 176.559 174.700 0.123 0.000 1.109 459 T CA 0.394 62.569 62.100 0.126 0.000 1.119 459 T CB -0.152 68.807 68.868 0.151 0.000 0.900 459 T HN 0.155 nan 8.240 nan 0.000 0.503 460 L N 0.510 121.816 121.223 0.137 0.000 2.492 460 L HA 0.265 4.605 4.340 -0.000 0.000 0.223 460 L C 1.314 178.220 176.870 0.060 0.000 1.132 460 L CA -0.221 54.708 54.840 0.149 0.000 0.850 460 L CB -0.467 41.718 42.059 0.209 0.000 0.966 460 L HN 0.219 nan 8.230 nan 0.000 0.454 461 N N -0.285 118.308 118.700 -0.179 0.000 2.482 461 N HA -0.001 4.739 4.740 -0.000 0.000 0.260 461 N C 0.640 175.938 175.510 -0.353 0.000 1.236 461 N CA 0.138 52.723 53.050 -0.775 0.000 0.938 461 N CB 0.397 38.279 38.487 -1.009 0.000 1.128 461 N HN 0.154 nan 8.380 nan 0.000 0.448 462 H N 0.580 119.473 119.070 -0.295 0.000 1.452 462 H HA -0.289 4.267 4.556 0.000 0.000 0.090 462 H C 0.304 175.617 175.328 -0.026 0.000 1.013 462 H CA 2.335 58.310 56.048 -0.121 0.000 1.901 462 H CB -0.675 29.026 29.762 -0.101 0.000 2.257 462 H HN 0.480 nan 8.280 nan 0.000 0.961 463 L N 0.962 122.298 121.223 0.189 0.000 3.141 463 L HA 0.261 4.601 4.340 -0.000 0.000 0.267 463 L C -0.071 176.945 176.870 0.242 0.000 1.281 463 L CA -0.456 54.491 54.840 0.179 0.000 1.037 463 L CB 0.040 42.199 42.059 0.167 0.000 1.407 463 L HN 0.311 nan 8.230 nan 0.000 0.566 464 N N 0.229 119.049 118.700 0.201 0.000 2.374 464 N HA -0.046 4.694 4.740 -0.000 0.000 0.241 464 N C -0.600 175.147 175.510 0.395 0.000 1.262 464 N CA 0.262 53.448 53.050 0.228 0.000 0.880 464 N CB 0.439 39.007 38.487 0.134 0.000 1.105 464 N HN 0.028 nan 8.380 nan 0.000 0.438 465 W N 1.830 123.196 121.300 0.109 0.000 2.345 465 W HA 0.268 4.928 4.660 -0.000 0.000 0.308 465 W C -0.040 176.597 176.519 0.197 0.000 1.273 465 W CA -0.620 56.825 57.345 0.165 0.000 1.243 465 W CB -0.472 29.084 29.460 0.161 0.000 1.260 465 W HN 0.244 nan 8.180 nan 0.000 0.509 466 L N 5.070 126.536 121.223 0.405 0.000 2.514 466 L HA -0.085 4.255 4.340 -0.000 0.000 0.280 466 L C 0.874 178.019 176.870 0.459 0.000 1.223 466 L CA 0.632 55.643 54.840 0.285 0.000 0.864 466 L CB -0.302 41.787 42.059 0.049 0.000 1.118 466 L HN 0.455 nan 8.230 nan 0.000 0.494 467 N N 1.341 120.217 118.700 0.292 0.000 2.485 467 N HA 0.130 4.870 4.740 -0.000 0.000 0.280 467 N C 0.488 176.120 175.510 0.204 0.000 1.205 467 N CA -0.445 52.807 53.050 0.337 0.000 0.959 467 N CB 0.398 39.019 38.487 0.222 0.000 1.206 467 N HN 0.622 nan 8.380 nan 0.000 0.545 468 D N -0.213 120.341 120.400 0.256 0.000 2.190 468 D HA -0.246 4.394 4.640 -0.000 0.000 0.200 468 D C 0.600 176.904 176.300 0.006 0.000 0.992 468 D CA 1.375 55.414 54.000 0.065 0.000 0.854 468 D CB -0.020 40.789 40.800 0.015 0.000 0.936 468 D HN 0.636 nan 8.370 nan 0.000 0.462 469 E N 0.386 120.629 120.200 0.072 0.000 2.072 469 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 469 E C 2.482 179.130 176.600 0.080 0.000 0.985 469 E CA 0.262 56.715 56.400 0.089 0.000 0.801 469 E CB -0.052 29.692 29.700 0.074 0.000 0.750 469 E HN 0.374 nan 8.360 nan 0.000 0.452 470 I N 1.568 122.152 120.570 0.023 0.000 2.113 470 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 470 I C 2.608 178.736 176.117 0.018 0.000 1.070 470 I CA 1.025 62.334 61.300 0.015 0.000 1.332 470 I CB -1.110 36.868 38.000 -0.037 0.000 1.044 470 I HN 0.062 nan 8.210 nan 0.000 0.402 471 I N 0.874 121.356 120.570 -0.148 0.000 2.099 471 I HA -0.355 3.815 4.170 -0.000 0.000 0.239 471 I C 2.286 178.351 176.117 -0.086 0.000 1.066 471 I CA 1.481 62.637 61.300 -0.240 0.000 1.324 471 I CB -0.610 37.016 38.000 -0.623 0.000 1.037 471 I HN 0.299 nan 8.210 nan 0.000 0.401 472 N N 0.643 119.303 118.700 -0.067 0.000 2.149 472 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 472 N C 1.807 177.321 175.510 0.007 0.000 1.019 472 N CA 1.507 54.541 53.050 -0.027 0.000 0.857 472 N CB -0.534 37.968 38.487 0.026 0.000 0.997 472 N HN 0.269 nan 8.380 nan 0.000 0.426 473 F N 0.647 120.586 119.950 -0.019 0.000 2.113 473 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 473 F C 2.421 178.223 175.800 0.004 0.000 1.103 473 F CA 1.016 59.036 58.000 0.034 0.000 1.248 473 F CB -0.553 38.502 39.000 0.092 0.000 0.999 473 F HN -0.018 nan 8.300 nan 0.000 0.475 474 Y N 0.414 120.760 120.300 0.077 0.000 2.097 474 Y HA -0.333 4.217 4.550 0.000 0.000 0.282 474 Y C 2.399 178.183 175.900 -0.193 0.000 1.152 474 Y CA 2.157 60.231 58.100 -0.044 0.000 1.136 474 Y CB -0.457 37.964 38.460 -0.066 0.000 0.975 474 Y HN -0.012 nan 8.280 nan 0.000 0.498 475 M N 0.400 119.914 119.600 -0.144 0.000 2.108 475 M HA -0.325 4.155 4.480 -0.000 0.000 0.257 475 M C 1.882 177.908 176.300 -0.456 0.000 1.071 475 M CA 1.702 56.837 55.300 -0.275 0.000 1.093 475 M CB -1.438 31.047 32.600 -0.193 0.000 1.345 475 M HN 0.464 nan 8.290 nan 0.000 0.403 476 N N 0.068 118.414 118.700 -0.591 0.000 2.166 476 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 476 N C 1.729 176.594 175.510 -1.074 0.000 1.019 476 N CA 1.330 53.778 53.050 -1.003 0.000 0.856 476 N CB -0.100 37.462 38.487 -1.542 0.000 0.993 476 N HN 0.444 nan 8.380 nan 0.000 0.426 477 M N 0.664 119.802 119.600 -0.770 0.000 2.159 477 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 477 M C 2.124 178.183 176.300 -0.402 0.000 1.063 477 M CA 1.162 56.207 55.300 -0.426 0.000 1.110 477 M CB -0.299 32.138 32.600 -0.272 0.000 1.374 477 M HN 0.106 nan 8.290 nan 0.000 0.411 478 L N -0.460 120.465 121.223 -0.497 0.000 2.012 478 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 478 L C 2.685 179.387 176.870 -0.280 0.000 1.073 478 L CA 1.354 55.967 54.840 -0.378 0.000 0.748 478 L CB -0.609 41.227 42.059 -0.371 0.000 0.891 478 L HN 0.366 nan 8.230 nan 0.000 0.431 479 M N -0.480 118.923 119.600 -0.328 0.000 2.082 479 M HA -0.238 4.242 4.480 -0.000 0.000 0.258 479 M C 2.324 178.504 176.300 -0.199 0.000 1.069 479 M CA 1.706 56.846 55.300 -0.267 0.000 1.102 479 M CB -0.107 32.283 32.600 -0.349 0.000 1.336 479 M HN 0.123 nan 8.290 nan 0.000 0.404 480 E N -0.072 119.997 120.200 -0.217 0.000 2.058 480 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 480 E C 1.998 178.556 176.600 -0.070 0.000 0.997 480 E CA 1.313 57.657 56.400 -0.092 0.000 0.801 480 E CB -0.443 29.259 29.700 0.003 0.000 0.746 480 E HN 0.483 nan 8.360 nan 0.000 0.450 481 R N 0.662 121.106 120.500 -0.094 0.000 2.148 481 R HA -0.080 4.260 4.340 -0.000 0.000 0.227 481 R C 2.252 178.517 176.300 -0.058 0.000 1.103 481 R CA 1.410 57.469 56.100 -0.069 0.000 0.983 481 R CB -0.151 30.098 30.300 -0.086 0.000 0.874 481 R HN 0.127 nan 8.270 nan 0.000 0.451 482 S N 0.124 115.780 115.700 -0.073 0.000 2.507 482 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 482 S C 1.459 176.041 174.600 -0.029 0.000 0.988 482 S CA 0.755 58.924 58.200 -0.050 0.000 0.944 482 S CB -0.047 63.118 63.200 -0.058 0.000 0.762 482 S HN 0.336 nan 8.310 nan 0.000 0.526 483 K N 0.903 121.285 120.400 -0.030 0.000 2.439 483 K HA 0.088 4.408 4.320 -0.000 0.000 0.197 483 K C 0.411 177.005 176.600 -0.010 0.000 1.041 483 K CA 0.511 56.788 56.287 -0.016 0.000 0.970 483 K CB 0.034 32.524 32.500 -0.016 0.000 0.773 483 K HN 0.649 nan 8.250 nan 0.000 0.479 484 E N 1.436 121.629 120.200 -0.012 0.000 2.373 484 E HA 0.059 4.409 4.350 -0.000 0.000 0.263 484 E C -0.512 176.086 176.600 -0.003 0.000 1.073 484 E CA -0.173 56.222 56.400 -0.007 0.000 0.894 484 E CB 0.765 30.460 29.700 -0.009 0.000 1.008 484 E HN 0.005 nan 8.360 nan 0.000 0.420 485 K N 0.449 120.849 120.400 -0.000 0.000 2.527 485 K HA 0.013 4.333 4.320 -0.000 0.000 0.278 485 K C 0.916 177.518 176.600 0.002 0.000 0.981 485 K CA 0.900 57.188 56.287 0.003 0.000 1.009 485 K CB 0.164 32.666 32.500 0.003 0.000 0.895 485 K HN 0.872 nan 8.250 nan 0.000 0.493 486 G N 1.586 110.390 108.800 0.006 0.000 2.184 486 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 486 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 486 G C -0.060 174.844 174.900 0.006 0.000 0.975 486 G CA -0.048 45.056 45.100 0.006 0.000 0.642 486 G HN 0.416 nan 8.290 nan 0.000 0.536 487 L N 1.253 122.479 121.223 0.005 0.000 2.342 487 L HA 0.514 4.854 4.340 -0.000 0.000 0.271 487 L C -1.750 175.127 176.870 0.013 0.000 1.008 487 L CA -2.362 52.480 54.840 0.004 0.000 0.818 487 L CB 1.862 43.916 42.059 -0.008 0.000 1.296 487 L HN -0.097 nan 8.230 nan 0.000 0.427 488 P HA 0.045 nan 4.420 nan 0.000 0.268 488 P C -0.583 176.735 177.300 0.030 0.000 1.205 488 P CA -0.239 62.884 63.100 0.038 0.000 0.771 488 P CB 0.810 32.538 31.700 0.047 0.000 0.858 489 S N 1.311 117.038 115.700 0.045 0.000 2.601 489 S HA 0.490 4.960 4.470 -0.000 0.000 0.271 489 S C 0.001 174.631 174.600 0.049 0.000 1.305 489 S CA -0.658 57.563 58.200 0.034 0.000 1.022 489 S CB 0.859 64.084 63.200 0.040 0.000 0.940 489 S HN 0.301 nan 8.310 nan 0.000 0.525 490 V N 2.271 122.196 119.914 0.018 0.000 2.686 490 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 490 V C -1.042 175.051 176.094 -0.001 0.000 1.065 490 V CA -0.708 61.597 62.300 0.008 0.000 0.894 490 V CB 1.705 33.495 31.823 -0.054 0.000 1.004 490 V HN 1.069 nan 8.190 nan 0.000 0.424 491 H N 3.212 122.229 119.070 -0.088 0.000 2.481 491 H HA 0.790 5.346 4.556 -0.000 0.000 0.333 491 H C -0.213 174.962 175.328 -0.254 0.000 1.066 491 H CA 0.011 55.935 56.048 -0.207 0.000 1.209 491 H CB 1.668 31.270 29.762 -0.267 0.000 1.445 491 H HN 0.882 nan 8.280 nan 0.000 0.488 492 A N 5.791 128.065 122.820 -0.909 0.000 2.273 492 A HA 0.394 4.714 4.320 -0.000 0.000 0.315 492 A C -0.918 176.186 177.584 -0.800 0.000 1.256 492 A CA -0.626 51.045 52.037 -0.610 0.000 0.851 492 A CB -0.297 18.473 19.000 -0.383 0.000 1.172 492 A HN 0.627 nan 8.150 nan 0.000 0.508 493 F N 1.982 121.701 119.950 -0.386 0.000 2.553 493 F HA 0.128 4.655 4.527 0.000 0.000 0.356 493 F C 1.414 177.177 175.800 -0.063 0.000 1.142 493 F CA 0.560 58.421 58.000 -0.233 0.000 1.322 493 F CB 0.580 39.395 39.000 -0.308 0.000 1.126 493 F HN 0.805 nan 8.300 nan 0.000 0.599 494 N N -0.716 118.132 118.700 0.246 0.000 2.354 494 N HA 0.053 4.793 4.740 -0.000 0.000 0.246 494 N C 0.685 176.378 175.510 0.305 0.000 1.285 494 N CA 0.107 53.294 53.050 0.229 0.000 0.925 494 N CB 0.086 38.745 38.487 0.286 0.000 1.174 494 N HN 0.641 nan 8.380 nan 0.000 0.478 495 T N -3.469 111.136 114.554 0.085 0.000 3.113 495 T HA 0.028 4.378 4.350 -0.000 0.000 0.263 495 T C 0.788 175.504 174.700 0.028 0.000 1.143 495 T CA 0.631 62.749 62.100 0.030 0.000 1.090 495 T CB -0.777 68.020 68.868 -0.119 0.000 0.922 495 T HN 0.482 nan 8.240 nan 0.000 0.521 496 F N -0.377 119.826 119.950 0.421 0.000 2.714 496 F HA 0.338 4.865 4.527 -0.000 0.000 0.294 496 F C 1.715 177.770 175.800 0.425 0.000 1.120 496 F CA -1.071 57.175 58.000 0.408 0.000 1.398 496 F CB -0.414 38.835 39.000 0.415 0.000 1.120 496 F HN 0.097 nan 8.300 nan 0.000 0.589 497 F N 0.925 121.181 119.950 0.511 0.000 2.046 497 F HA -0.281 4.246 4.527 0.000 0.000 0.297 497 F C 2.308 178.095 175.800 -0.022 0.000 1.123 497 F CA 1.484 59.628 58.000 0.240 0.000 1.199 497 F CB -1.043 38.135 39.000 0.297 0.000 0.972 497 F HN 0.034 nan 8.300 nan 0.000 0.474 498 F N 1.187 120.972 119.950 -0.275 0.000 2.095 498 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 498 F C 2.435 178.070 175.800 -0.275 0.000 1.104 498 F CA 2.520 60.264 58.000 -0.427 0.000 1.232 498 F CB -1.076 37.854 39.000 -0.117 0.000 0.987 498 F HN 0.005 nan 8.300 nan 0.000 0.475 499 T N 0.184 114.736 114.554 -0.004 0.000 2.720 499 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 499 T C 1.854 176.424 174.700 -0.215 0.000 1.037 499 T CA 1.865 63.933 62.100 -0.052 0.000 1.144 499 T CB -0.334 68.635 68.868 0.167 0.000 0.864 499 T HN 0.068 nan 8.240 nan 0.000 0.444 500 K N 1.144 121.424 120.400 -0.200 0.000 2.026 500 K HA 0.008 4.328 4.320 -0.000 0.000 0.208 500 K C 2.070 178.424 176.600 -0.409 0.000 1.048 500 K CA 0.929 57.068 56.287 -0.247 0.000 0.929 500 K CB -0.937 31.415 32.500 -0.247 0.000 0.713 500 K HN 0.210 nan 8.250 nan 0.000 0.439 501 L N 1.381 122.220 121.223 -0.640 0.000 2.043 501 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 501 L C 2.149 178.702 176.870 -0.527 0.000 1.075 501 L CA 2.042 56.497 54.840 -0.642 0.000 0.752 501 L CB -0.614 40.874 42.059 -0.951 0.000 0.891 501 L HN 0.284 nan 8.230 nan 0.000 0.432 502 K N -1.488 118.520 120.400 -0.654 0.000 2.062 502 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 502 K C 1.974 178.399 176.600 -0.292 0.000 1.051 502 K CA 1.727 57.692 56.287 -0.536 0.000 0.941 502 K CB -0.144 31.945 32.500 -0.684 0.000 0.719 502 K HN 0.640 nan 8.250 nan 0.000 0.440 503 T N -1.715 112.697 114.554 -0.236 0.000 2.894 503 T HA 0.227 4.577 4.350 -0.000 0.000 0.258 503 T C 0.985 175.616 174.700 -0.114 0.000 1.043 503 T CA 0.288 62.307 62.100 -0.135 0.000 1.141 503 T CB -0.004 68.814 68.868 -0.084 0.000 0.873 503 T HN 0.192 nan 8.240 nan 0.000 0.449 504 A N 0.740 123.479 122.820 -0.135 0.000 2.326 504 A HA 0.847 5.167 4.320 -0.000 0.000 0.303 504 A C 0.726 178.224 177.584 -0.144 0.000 1.164 504 A CA -0.385 51.583 52.037 -0.114 0.000 0.929 504 A CB 0.568 19.507 19.000 -0.103 0.000 1.363 504 A HN 0.604 nan 8.150 nan 0.000 0.498 505 G N -2.371 106.363 108.800 -0.110 0.000 2.828 505 G HA2 0.382 4.342 3.960 -0.000 0.000 0.244 505 G HA3 0.382 4.342 3.960 -0.000 0.000 0.244 505 G C 0.516 175.366 174.900 -0.083 0.000 1.365 505 G CA 0.218 45.267 45.100 -0.085 0.000 1.041 505 G HN 0.772 nan 8.290 nan 0.000 0.560 506 Y N -0.051 120.191 120.300 -0.097 0.000 2.181 506 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 506 Y C 2.961 178.830 175.900 -0.050 0.000 1.179 506 Y CA 2.566 60.633 58.100 -0.055 0.000 1.179 506 Y CB 0.123 38.557 38.460 -0.044 0.000 0.973 506 Y HN 0.300 nan 8.280 nan 0.000 0.519 507 Q N -0.298 119.432 119.800 -0.116 0.000 2.170 507 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 507 Q C 2.377 178.255 176.000 -0.204 0.000 0.976 507 Q CA 1.406 57.121 55.803 -0.146 0.000 0.858 507 Q CB -0.627 28.097 28.738 -0.024 0.000 0.907 507 Q HN 0.627 nan 8.270 nan 0.000 0.433 508 A N 0.292 122.983 122.820 -0.215 0.000 2.169 508 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 508 A C 1.778 179.141 177.584 -0.369 0.000 1.153 508 A CA 0.924 52.847 52.037 -0.190 0.000 0.756 508 A CB 0.141 19.047 19.000 -0.156 0.000 0.813 508 A HN 0.231 nan 8.150 nan 0.000 0.471 509 V N -2.785 116.810 119.914 -0.531 0.000 3.432 509 V HA 0.140 4.260 4.120 -0.000 0.000 0.298 509 V C 1.532 177.423 176.094 -0.338 0.000 1.464 509 V CA 0.677 62.512 62.300 -0.775 0.000 1.046 509 V CB -0.444 30.956 31.823 -0.705 0.000 0.887 509 V HN 0.564 nan 8.190 nan 0.000 0.441 510 K N 1.234 121.378 120.400 -0.427 0.000 2.148 510 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 510 K C 1.996 178.616 176.600 0.034 0.000 1.050 510 K CA 1.345 57.405 56.287 -0.379 0.000 0.942 510 K CB -0.316 31.874 32.500 -0.517 0.000 0.724 510 K HN 0.408 nan 8.250 nan 0.000 0.446 511 R N -0.421 120.162 120.500 0.138 0.000 2.275 511 R HA -0.010 4.330 4.340 -0.000 0.000 0.199 511 R C 1.010 177.534 176.300 0.373 0.000 0.989 511 R CA 0.560 56.799 56.100 0.232 0.000 1.016 511 R CB -0.015 30.407 30.300 0.204 0.000 0.918 511 R HN 0.327 nan 8.270 nan 0.000 0.473 512 W N 0.713 122.077 121.300 0.107 0.000 2.825 512 W HA -0.023 4.637 4.660 -0.000 0.000 0.243 512 W C 1.292 177.879 176.519 0.114 0.000 1.293 512 W CA 0.894 58.322 57.345 0.138 0.000 1.403 512 W CB -0.204 29.396 29.460 0.233 0.000 1.134 512 W HN 0.002 nan 8.180 nan 0.000 0.666 513 T N -2.376 112.366 114.554 0.314 0.000 3.200 513 T HA 0.162 4.512 4.350 -0.000 0.000 0.284 513 T C 0.493 175.252 174.700 0.098 0.000 1.009 513 T CA -0.695 61.504 62.100 0.164 0.000 0.907 513 T CB -0.299 68.679 68.868 0.183 0.000 1.120 513 T HN 0.027 nan 8.240 nan 0.000 0.534 514 K N 2.693 123.158 120.400 0.108 0.000 2.469 514 K HA 0.060 4.380 4.320 -0.000 0.000 0.274 514 K C 0.595 177.216 176.600 0.034 0.000 0.983 514 K CA 0.179 56.507 56.287 0.069 0.000 0.974 514 K CB 0.285 32.825 32.500 0.067 0.000 0.913 514 K HN 0.434 nan 8.250 nan 0.000 0.493 515 K N -2.134 118.277 120.400 0.019 0.000 3.426 515 K HA -0.200 4.120 4.320 -0.000 0.000 0.315 515 K C -1.157 175.422 176.600 -0.034 0.000 1.293 515 K CA 1.368 57.654 56.287 -0.002 0.000 0.955 515 K CB -2.057 30.444 32.500 0.002 0.000 1.238 515 K HN 0.315 nan 8.250 nan 0.000 0.441 516 V N 1.462 121.339 119.914 -0.062 0.000 2.623 516 V HA 0.245 4.365 4.120 -0.000 0.000 0.304 516 V C -0.959 175.051 176.094 -0.140 0.000 1.054 516 V CA -0.536 61.672 62.300 -0.154 0.000 0.882 516 V CB 1.703 33.319 31.823 -0.344 0.000 1.002 516 V HN 0.291 nan 8.190 nan 0.000 0.424 517 D N 3.553 123.882 120.400 -0.118 0.000 2.479 517 D HA 0.205 4.845 4.640 -0.000 0.000 0.218 517 D C 1.126 177.336 176.300 -0.150 0.000 1.131 517 D CA -0.185 53.774 54.000 -0.067 0.000 0.916 517 D CB 1.666 42.469 40.800 0.005 0.000 1.022 517 D HN 0.394 nan 8.370 nan 0.000 0.515 518 V N 2.229 121.983 119.914 -0.267 0.000 2.469 518 V HA -0.189 3.931 4.120 -0.000 0.000 0.251 518 V C 1.601 177.507 176.094 -0.313 0.000 1.064 518 V CA 1.271 63.386 62.300 -0.308 0.000 1.066 518 V CB -1.232 30.436 31.823 -0.259 0.000 0.667 518 V HN 0.368 nan 8.190 nan 0.000 0.461 519 F N 2.021 121.917 119.950 -0.091 0.000 2.816 519 F HA 0.180 4.707 4.527 -0.000 0.000 0.302 519 F C 2.220 177.855 175.800 -0.275 0.000 1.178 519 F CA 0.773 58.560 58.000 -0.355 0.000 1.421 519 F CB -0.418 38.460 39.000 -0.204 0.000 1.114 519 F HN 0.390 nan 8.300 nan 0.000 0.573 520 S N -0.772 114.909 115.700 -0.032 0.000 2.578 520 S HA 0.296 4.766 4.470 -0.000 0.000 0.231 520 S C 0.175 174.786 174.600 0.018 0.000 0.994 520 S CA -0.034 58.165 58.200 -0.002 0.000 0.956 520 S CB -0.762 62.443 63.200 0.009 0.000 0.870 520 S HN 0.033 nan 8.310 nan 0.000 0.494 521 V N -1.800 118.143 119.914 0.048 0.000 3.103 521 V HA 0.615 4.735 4.120 -0.000 0.000 0.318 521 V C 0.217 176.463 176.094 0.254 0.000 1.114 521 V CA -0.790 61.583 62.300 0.122 0.000 1.020 521 V CB 1.414 33.310 31.823 0.122 0.000 1.085 521 V HN 0.017 nan 8.190 nan 0.000 0.446 522 D N 0.538 121.084 120.400 0.242 0.000 2.183 522 D HA 0.249 4.889 4.640 -0.000 0.000 0.205 522 D C 0.417 176.943 176.300 0.375 0.000 0.962 522 D CA 1.645 55.832 54.000 0.311 0.000 0.849 522 D CB 0.453 41.361 40.800 0.181 0.000 0.978 522 D HN 0.528 nan 8.370 nan 0.000 0.488 523 I N 1.178 121.908 120.570 0.268 0.000 2.499 523 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 523 I C -0.952 175.270 176.117 0.176 0.000 1.048 523 I CA -0.581 60.824 61.300 0.176 0.000 1.062 523 I CB 2.581 40.639 38.000 0.096 0.000 1.238 523 I HN -0.328 nan 8.210 nan 0.000 0.426 524 L N 6.838 128.160 121.223 0.165 0.000 2.287 524 L HA 0.540 4.880 4.340 -0.000 0.000 0.287 524 L C -0.637 176.327 176.870 0.158 0.000 1.022 524 L CA -0.649 54.313 54.840 0.204 0.000 0.814 524 L CB 1.348 43.618 42.059 0.352 0.000 1.217 524 L HN 0.373 nan 8.230 nan 0.000 0.420 525 L N 4.478 125.762 121.223 0.101 0.000 2.265 525 L HA 0.414 4.754 4.340 -0.000 0.000 0.288 525 L C -0.386 176.595 176.870 0.184 0.000 1.058 525 L CA -0.620 54.267 54.840 0.078 0.000 0.809 525 L CB 1.645 43.690 42.059 -0.022 0.000 1.179 525 L HN 0.332 nan 8.230 nan 0.000 0.429 526 V N 4.956 124.972 119.914 0.171 0.000 2.266 526 V HA 0.264 4.384 4.120 -0.000 0.000 0.271 526 V C -2.107 174.055 176.094 0.114 0.000 1.032 526 V CA -1.635 60.791 62.300 0.210 0.000 0.806 526 V CB 1.046 32.975 31.823 0.178 0.000 1.052 526 V HN 0.580 nan 8.190 nan 0.000 0.449 527 P HA 0.361 nan 4.420 nan 0.000 0.271 527 P C -0.587 176.813 177.300 0.168 0.000 1.216 527 P CA 0.131 63.282 63.100 0.087 0.000 0.771 527 P CB 1.226 32.940 31.700 0.023 0.000 0.864 528 I N 2.791 123.457 120.570 0.160 0.000 2.466 528 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 528 I C 0.415 176.692 176.117 0.266 0.000 1.026 528 I CA -0.732 60.642 61.300 0.124 0.000 1.078 528 I CB 1.761 39.655 38.000 -0.177 0.000 1.249 528 I HN 0.425 nan 8.210 nan 0.000 0.429 529 H N 7.522 126.673 119.070 0.135 0.000 2.459 529 H HA 0.486 5.042 4.556 -0.000 0.000 0.332 529 H C -1.210 174.064 175.328 -0.090 0.000 1.094 529 H CA -0.628 55.328 56.048 -0.153 0.000 1.224 529 H CB 1.799 31.390 29.762 -0.285 0.000 1.449 529 H HN 0.546 nan 8.280 nan 0.000 0.484 530 L N 5.613 126.453 121.223 -0.637 0.000 2.892 530 L HA 0.217 4.557 4.340 -0.000 0.000 0.251 530 L C 1.381 177.911 176.870 -0.567 0.000 1.339 530 L CA 0.251 54.847 54.840 -0.406 0.000 0.900 530 L CB 0.728 42.705 42.059 -0.137 0.000 1.246 530 L HN 1.122 nan 8.230 nan 0.000 0.524 531 G N 1.276 109.482 108.800 -0.990 0.000 3.548 531 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.224 531 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.224 531 G C 0.730 175.472 174.900 -0.263 0.000 1.351 531 G CA 0.848 45.677 45.100 -0.450 0.000 0.905 531 G HN 0.596 nan 8.290 nan 0.000 0.561 532 V N -2.454 117.326 119.914 -0.224 0.000 3.166 532 V HA 0.732 4.852 4.120 -0.000 0.000 0.332 532 V C -0.122 175.818 176.094 -0.256 0.000 1.434 532 V CA 0.687 62.962 62.300 -0.042 0.000 1.121 532 V CB 0.316 32.231 31.823 0.153 0.000 1.062 532 V HN 1.268 nan 8.190 nan 0.000 0.489 533 H N -0.738 118.027 119.070 -0.508 0.000 3.046 533 H HA 0.624 5.180 4.556 -0.000 0.000 0.361 533 H C -2.401 172.681 175.328 -0.409 0.000 1.235 533 H CA -1.315 54.480 56.048 -0.421 0.000 1.146 533 H CB 1.732 31.342 29.762 -0.254 0.000 1.859 533 H HN 0.305 nan 8.280 nan 0.000 0.548 534 W N 3.395 124.333 121.300 -0.604 0.000 2.632 534 W HA 0.630 5.290 4.660 0.000 0.000 0.328 534 W C -0.611 175.548 176.519 -0.600 0.000 1.044 534 W CA -0.377 56.717 57.345 -0.418 0.000 1.225 534 W CB 1.703 31.045 29.460 -0.198 0.000 1.396 534 W HN 0.553 nan 8.180 nan 0.000 0.499 535 C N 1.911 121.150 119.300 -0.103 0.000 3.307 535 C HA 0.793 5.253 4.460 -0.000 0.000 0.350 535 C C -1.002 173.908 174.990 -0.132 0.000 1.549 535 C CA -0.846 58.054 59.018 -0.197 0.000 1.396 535 C CB 1.508 29.059 27.740 -0.316 0.000 1.970 535 C HN 0.545 nan 8.230 nan 0.000 0.441 536 L N 1.314 122.388 121.223 -0.248 0.000 2.470 536 L HA 0.788 5.128 4.340 -0.000 0.000 0.268 536 L C -0.433 176.351 176.870 -0.144 0.000 0.964 536 L CA -0.006 54.763 54.840 -0.119 0.000 0.839 536 L CB 1.306 43.350 42.059 -0.024 0.000 1.276 536 L HN 0.916 nan 8.230 nan 0.000 0.403 537 A N 4.363 127.157 122.820 -0.043 0.000 2.324 537 A HA 0.878 5.198 4.320 -0.000 0.000 0.330 537 A C -1.286 176.366 177.584 0.114 0.000 1.165 537 A CA -0.544 51.537 52.037 0.075 0.000 0.813 537 A CB 1.591 20.642 19.000 0.085 0.000 1.197 537 A HN 0.560 nan 8.150 nan 0.000 0.484 538 V N 2.516 122.531 119.914 0.168 0.000 2.577 538 V HA 0.335 4.455 4.120 -0.000 0.000 0.303 538 V C -0.483 175.698 176.094 0.144 0.000 1.042 538 V CA -0.562 61.827 62.300 0.148 0.000 0.872 538 V CB 1.761 33.676 31.823 0.154 0.000 0.998 538 V HN 0.657 nan 8.190 nan 0.000 0.423 539 V N 3.817 123.796 119.914 0.107 0.000 2.385 539 V HA 0.341 4.461 4.120 -0.000 0.000 0.269 539 V C -0.071 176.016 176.094 -0.010 0.000 1.043 539 V CA -0.205 62.130 62.300 0.058 0.000 0.906 539 V CB 1.430 33.210 31.823 -0.071 0.000 0.995 539 V HN 0.860 nan 8.190 nan 0.000 0.467 540 D N 4.311 124.738 120.400 0.045 0.000 2.472 540 D HA 0.280 4.920 4.640 -0.000 0.000 0.234 540 D C 0.614 176.919 176.300 0.009 0.000 1.088 540 D CA -0.396 53.625 54.000 0.035 0.000 0.882 540 D CB 1.004 41.845 40.800 0.069 0.000 1.037 540 D HN 0.373 nan 8.370 nan 0.000 0.520 541 F N 2.033 122.158 119.950 0.292 0.000 2.333 541 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 541 F C 2.365 178.213 175.800 0.081 0.000 1.083 541 F CA 0.709 58.890 58.000 0.302 0.000 1.395 541 F CB -0.034 39.206 39.000 0.399 0.000 1.056 541 F HN 0.247 nan 8.300 nan 0.000 0.529 542 R N 0.306 120.929 120.500 0.204 0.000 2.073 542 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 542 R C 1.916 178.210 176.300 -0.010 0.000 1.120 542 R CA 1.046 57.205 56.100 0.099 0.000 0.967 542 R CB -0.266 30.088 30.300 0.091 0.000 0.862 542 R HN 0.186 nan 8.270 nan 0.000 0.436 543 K N 0.584 120.956 120.400 -0.048 0.000 2.418 543 K HA 0.041 4.361 4.320 -0.000 0.000 0.195 543 K C 0.056 176.490 176.600 -0.277 0.000 1.035 543 K CA 0.172 56.397 56.287 -0.103 0.000 1.003 543 K CB 0.289 32.771 32.500 -0.031 0.000 0.793 543 K HN 0.010 nan 8.250 nan 0.000 0.494 544 K N 1.709 121.797 120.400 -0.520 0.000 3.150 544 K HA -0.180 4.140 4.320 -0.000 0.000 0.267 544 K C -1.060 174.910 176.600 -1.051 0.000 1.028 544 K CA 0.700 56.180 56.287 -1.345 0.000 0.753 544 K CB -1.410 30.422 32.500 -1.113 0.000 1.288 544 K HN 0.470 nan 8.250 nan 0.000 0.473 545 N N -0.512 117.915 118.700 -0.455 0.000 2.416 545 N HA 0.543 5.283 4.740 -0.000 0.000 0.276 545 N C -0.910 174.842 175.510 0.404 0.000 1.261 545 N CA -1.010 52.126 53.050 0.143 0.000 0.790 545 N CB 1.114 39.719 38.487 0.197 0.000 1.554 545 N HN 0.047 nan 8.380 nan 0.000 0.481 546 I N 0.809 121.659 120.570 0.468 0.000 2.359 546 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 546 I C -0.523 175.707 176.117 0.188 0.000 1.018 546 I CA -0.469 61.023 61.300 0.320 0.000 1.173 546 I CB 1.421 39.590 38.000 0.282 0.000 1.326 546 I HN 0.460 nan 8.210 nan 0.000 0.462 547 T N 5.256 119.842 114.554 0.055 0.000 2.771 547 T HA 0.324 4.674 4.350 -0.000 0.000 0.281 547 T C -0.800 173.782 174.700 -0.197 0.000 0.982 547 T CA -0.367 61.545 62.100 -0.314 0.000 0.978 547 T CB 0.926 69.532 68.868 -0.435 0.000 0.930 547 T HN 0.259 nan 8.240 nan 0.000 0.447 548 Y N 2.909 122.925 120.300 -0.474 0.000 2.361 548 Y HA 0.528 5.078 4.550 0.000 0.000 0.332 548 Y C -1.356 174.270 175.900 -0.457 0.000 1.101 548 Y CA -1.190 56.737 58.100 -0.289 0.000 1.137 548 Y CB 0.883 39.223 38.460 -0.199 0.000 1.207 548 Y HN 0.628 nan 8.280 nan 0.000 0.463 549 Y N 4.357 124.263 120.300 -0.657 0.000 2.332 549 Y HA 0.274 4.824 4.550 0.000 0.000 0.326 549 Y C -0.842 174.786 175.900 -0.454 0.000 0.978 549 Y CA -1.127 56.690 58.100 -0.472 0.000 1.205 549 Y CB 1.347 39.554 38.460 -0.422 0.000 1.131 549 Y HN 0.524 nan 8.280 nan 0.000 0.462 550 D N 1.317 121.665 120.400 -0.087 0.000 2.408 550 D HA 0.137 4.777 4.640 -0.000 0.000 0.243 550 D C 0.704 177.120 176.300 0.193 0.000 1.075 550 D CA -0.366 53.678 54.000 0.074 0.000 0.832 550 D CB 1.673 42.585 40.800 0.188 0.000 1.162 550 D HN 0.504 nan 8.370 nan 0.000 0.515 551 S N 2.903 118.748 115.700 0.242 0.000 2.595 551 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 551 S C 1.309 175.848 174.600 -0.102 0.000 0.974 551 S CA 0.366 58.576 58.200 0.017 0.000 0.942 551 S CB -0.159 62.796 63.200 -0.407 0.000 0.766 551 S HN 0.589 nan 8.310 nan 0.000 0.536 552 M N 0.435 120.051 119.600 0.026 0.000 2.405 552 M HA 0.296 4.776 4.480 -0.000 0.000 0.292 552 M C 1.381 177.681 176.300 -0.000 0.000 1.111 552 M CA 0.490 55.766 55.300 -0.039 0.000 0.979 552 M CB 0.398 32.924 32.600 -0.124 0.000 1.426 552 M HN 0.563 nan 8.290 nan 0.000 0.509 553 G N 1.023 109.847 108.800 0.041 0.000 2.148 553 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 553 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 553 G C 0.446 175.380 174.900 0.057 0.000 0.981 553 G CA 0.011 45.135 45.100 0.039 0.000 0.670 553 G HN 0.635 nan 8.290 nan 0.000 0.528 554 G N -0.381 108.476 108.800 0.096 0.000 2.491 554 G HA2 0.469 4.429 3.960 -0.000 0.000 0.238 554 G HA3 0.469 4.429 3.960 -0.000 0.000 0.238 554 G C 0.236 175.209 174.900 0.122 0.000 1.277 554 G CA -0.169 44.994 45.100 0.106 0.000 0.851 554 G HN 0.448 nan 8.290 nan 0.000 0.573 555 I N 1.771 122.362 120.570 0.034 0.000 2.359 555 I HA 0.258 4.428 4.170 -0.000 0.000 0.294 555 I C -0.050 175.958 176.117 -0.182 0.000 0.987 555 I CA -0.989 60.292 61.300 -0.032 0.000 1.225 555 I CB 1.572 39.556 38.000 -0.027 0.000 1.366 555 I HN 0.407 nan 8.210 nan 0.000 0.466 556 N N 4.858 123.285 118.700 -0.455 0.000 2.703 556 N HA 0.153 4.893 4.740 -0.000 0.000 0.283 556 N C 0.439 175.639 175.510 -0.517 0.000 1.851 556 N CA -0.104 52.538 53.050 -0.680 0.000 0.826 556 N CB 0.171 37.819 38.487 -1.399 0.000 1.239 556 N HN 0.337 nan 8.380 nan 0.000 0.495 557 N N 0.450 119.007 118.700 -0.238 0.000 2.364 557 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 557 N C 1.337 176.804 175.510 -0.072 0.000 1.022 557 N CA 0.539 53.520 53.050 -0.114 0.000 0.883 557 N CB 0.272 38.739 38.487 -0.034 0.000 0.965 557 N HN 0.652 nan 8.380 nan 0.000 0.438 558 E N 0.971 121.122 120.200 -0.082 0.000 2.077 558 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 558 E C 1.790 178.407 176.600 0.029 0.000 0.989 558 E CA 1.037 57.423 56.400 -0.023 0.000 0.800 558 E CB 0.008 29.696 29.700 -0.019 0.000 0.746 558 E HN 0.283 nan 8.360 nan 0.000 0.452 559 A N 0.745 123.564 122.820 -0.001 0.000 1.892 559 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 559 A C 2.527 180.181 177.584 0.117 0.000 1.188 559 A CA 1.674 53.787 52.037 0.127 0.000 0.631 559 A CB -1.095 17.787 19.000 -0.197 0.000 0.822 559 A HN 0.552 nan 8.150 nan 0.000 0.447 560 C N -1.143 118.172 119.300 0.025 0.000 2.432 560 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 560 C C 2.863 177.904 174.990 0.086 0.000 1.249 560 C CA 1.086 60.149 59.018 0.076 0.000 1.725 560 C CB -1.363 26.421 27.740 0.074 0.000 2.028 560 C HN 0.601 nan 8.230 nan 0.000 0.477 561 R N 0.490 121.027 120.500 0.062 0.000 2.083 561 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 561 R C 2.045 178.373 176.300 0.048 0.000 1.137 561 R CA 1.452 57.583 56.100 0.051 0.000 0.951 561 R CB -0.464 29.855 30.300 0.032 0.000 0.851 561 R HN 0.537 nan 8.270 nan 0.000 0.434 562 I N 0.990 121.598 120.570 0.064 0.000 2.208 562 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 562 I C 2.188 178.349 176.117 0.074 0.000 1.097 562 I CA 1.436 62.764 61.300 0.046 0.000 1.363 562 I CB -0.210 37.806 38.000 0.027 0.000 1.051 562 I HN 0.151 nan 8.210 nan 0.000 0.413 563 L N -0.584 120.707 121.223 0.113 0.000 2.141 563 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 563 L C 2.438 179.346 176.870 0.063 0.000 1.094 563 L CA 0.643 55.548 54.840 0.108 0.000 0.763 563 L CB -0.501 41.620 42.059 0.104 0.000 0.908 563 L HN 0.256 nan 8.230 nan 0.000 0.437 564 L N -0.046 121.183 121.223 0.009 0.000 1.976 564 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 564 L C 2.656 179.472 176.870 -0.090 0.000 1.071 564 L CA 1.845 56.636 54.840 -0.082 0.000 0.746 564 L CB -0.630 41.416 42.059 -0.021 0.000 0.890 564 L HN 0.214 nan 8.230 nan 0.000 0.432 565 Q N -1.488 118.294 119.800 -0.030 0.000 2.112 565 Q HA -0.314 4.026 4.340 -0.000 0.000 0.206 565 Q C 2.196 178.148 176.000 -0.081 0.000 0.987 565 Q CA 2.351 58.123 55.803 -0.051 0.000 0.858 565 Q CB -0.784 27.939 28.738 -0.026 0.000 0.905 565 Q HN 0.656 nan 8.270 nan 0.000 0.420 566 Y N -0.054 120.178 120.300 -0.113 0.000 2.128 566 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 566 Y C 1.719 177.540 175.900 -0.131 0.000 1.154 566 Y CA 1.942 59.999 58.100 -0.073 0.000 1.149 566 Y CB -0.274 38.191 38.460 0.008 0.000 0.976 566 Y HN 0.150 nan 8.280 nan 0.000 0.505 567 L N 0.187 121.319 121.223 -0.151 0.000 2.042 567 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 567 L C 2.478 179.062 176.870 -0.477 0.000 1.076 567 L CA 1.925 56.513 54.840 -0.418 0.000 0.749 567 L CB -0.631 40.910 42.059 -0.864 0.000 0.893 567 L HN 0.240 nan 8.230 nan 0.000 0.432 568 K N -0.200 119.974 120.400 -0.377 0.000 1.991 568 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 568 K C 2.180 178.634 176.600 -0.243 0.000 1.049 568 K CA 1.738 57.916 56.287 -0.182 0.000 0.932 568 K CB -0.200 32.238 32.500 -0.104 0.000 0.717 568 K HN 0.335 nan 8.250 nan 0.000 0.441 569 Q N 0.359 119.899 119.800 -0.433 0.000 2.084 569 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 569 Q C 2.088 177.674 176.000 -0.691 0.000 0.978 569 Q CA 1.524 56.908 55.803 -0.698 0.000 0.844 569 Q CB 0.001 28.011 28.738 -1.214 0.000 0.898 569 Q HN 0.232 nan 8.270 nan 0.000 0.426 570 E N 0.209 120.032 120.200 -0.628 0.000 2.110 570 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 570 E C 1.942 178.624 176.600 0.136 0.000 0.988 570 E CA 1.395 57.670 56.400 -0.208 0.000 0.804 570 E CB -0.259 29.190 29.700 -0.418 0.000 0.745 570 E HN 0.167 nan 8.360 nan 0.000 0.458 571 S N -0.679 115.115 115.700 0.156 0.000 2.356 571 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 571 S C 1.930 176.519 174.600 -0.019 0.000 1.032 571 S CA 1.404 59.612 58.200 0.013 0.000 1.005 571 S CB -0.377 62.750 63.200 -0.121 0.000 0.867 571 S HN 0.384 nan 8.310 nan 0.000 0.449 572 I N 1.149 121.686 120.570 -0.054 0.000 2.127 572 I HA -0.191 3.979 4.170 -0.000 0.000 0.241 572 I C 2.404 178.518 176.117 -0.005 0.000 1.075 572 I CA 1.971 63.243 61.300 -0.047 0.000 1.334 572 I CB -0.454 37.499 38.000 -0.079 0.000 1.040 572 I HN 0.383 nan 8.210 nan 0.000 0.405 573 D N 0.516 120.921 120.400 0.009 0.000 2.097 573 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 573 D C 2.052 178.412 176.300 0.100 0.000 0.984 573 D CA 1.322 55.372 54.000 0.083 0.000 0.826 573 D CB 0.227 41.140 40.800 0.189 0.000 0.973 573 D HN 0.004 nan 8.370 nan 0.000 0.460 574 K N -0.290 120.185 120.400 0.125 0.000 2.334 574 K HA 0.162 4.482 4.320 -0.000 0.000 0.195 574 K C 1.119 177.782 176.600 0.104 0.000 1.045 574 K CA 0.428 56.794 56.287 0.133 0.000 1.004 574 K CB 0.555 33.166 32.500 0.186 0.000 0.837 574 K HN 0.161 nan 8.250 nan 0.000 0.510 575 K N 0.239 120.683 120.400 0.075 0.000 2.520 575 K HA 0.209 4.529 4.320 -0.000 0.000 0.206 575 K C -0.470 176.125 176.600 -0.009 0.000 1.122 575 K CA -0.175 56.127 56.287 0.024 0.000 1.045 575 K CB 1.118 33.607 32.500 -0.018 0.000 0.932 575 K HN -0.044 nan 8.250 nan 0.000 0.571 576 R N 1.829 122.329 120.500 -0.001 0.000 3.502 576 R HA -0.232 4.108 4.340 -0.000 0.000 0.266 576 R C -0.530 175.754 176.300 -0.026 0.000 1.077 576 R CA 1.272 57.366 56.100 -0.009 0.000 0.718 576 R CB -1.784 28.516 30.300 -0.001 0.000 1.120 576 R HN 0.383 nan 8.270 nan 0.000 0.457 577 K N -1.276 119.097 120.400 -0.044 0.000 2.536 577 K HA 0.444 4.764 4.320 -0.000 0.000 0.269 577 K C -1.035 175.531 176.600 -0.056 0.000 0.965 577 K CA -1.190 55.065 56.287 -0.053 0.000 0.860 577 K CB 1.822 34.280 32.500 -0.069 0.000 1.423 577 K HN 0.033 nan 8.250 nan 0.000 0.438 578 E N 1.288 121.460 120.200 -0.046 0.000 2.338 578 E HA 0.104 4.454 4.350 -0.000 0.000 0.272 578 E C -1.199 175.389 176.600 -0.020 0.000 1.029 578 E CA -0.697 55.689 56.400 -0.024 0.000 0.872 578 E CB 0.515 30.201 29.700 -0.023 0.000 1.015 578 E HN 0.427 nan 8.360 nan 0.000 0.417 579 F N 3.894 123.761 119.950 -0.137 0.000 2.495 579 F HA 0.050 4.577 4.527 -0.000 0.000 0.365 579 F C 0.282 176.037 175.800 -0.075 0.000 1.090 579 F CA -0.210 57.703 58.000 -0.146 0.000 1.235 579 F CB 0.639 39.555 39.000 -0.140 0.000 1.119 579 F HN 0.358 nan 8.300 nan 0.000 0.562 580 D N 4.412 124.412 120.400 -0.667 0.000 2.336 580 D HA 0.031 4.671 4.640 -0.000 0.000 0.249 580 D C 0.817 176.923 176.300 -0.323 0.000 1.213 580 D CA 0.302 54.076 54.000 -0.377 0.000 0.870 580 D CB 1.471 42.108 40.800 -0.272 0.000 1.076 580 D HN 0.709 nan 8.370 nan 0.000 0.483 581 T N 2.838 117.364 114.554 -0.047 0.000 3.067 581 T HA -0.062 4.288 4.350 -0.000 0.000 0.257 581 T C 0.796 175.671 174.700 0.291 0.000 1.105 581 T CA -0.120 62.049 62.100 0.116 0.000 1.104 581 T CB -0.178 68.754 68.868 0.107 0.000 0.925 581 T HN 0.390 nan 8.240 nan 0.000 0.498 582 N N 0.621 119.432 118.700 0.185 0.000 2.440 582 N HA 0.300 5.040 4.740 -0.000 0.000 0.265 582 N C 1.135 176.749 175.510 0.173 0.000 1.239 582 N CA 1.385 54.524 53.050 0.148 0.000 0.909 582 N CB 0.045 38.572 38.487 0.067 0.000 1.066 582 N HN 0.289 nan 8.380 nan 0.000 0.474 583 G N 1.993 110.865 108.800 0.121 0.000 2.199 583 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 583 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 583 G C -0.253 174.650 174.900 0.005 0.000 0.982 583 G CA -0.042 45.075 45.100 0.028 0.000 0.632 583 G HN 0.573 nan 8.290 nan 0.000 0.529 584 W N 1.344 122.686 121.300 0.071 0.000 2.238 584 W HA 0.598 5.258 4.660 -0.000 0.000 0.321 584 W C 0.752 177.322 176.519 0.085 0.000 1.293 584 W CA 0.133 57.544 57.345 0.110 0.000 1.204 584 W CB 0.695 30.263 29.460 0.181 0.000 1.167 584 W HN 0.286 nan 8.180 nan 0.000 0.553 585 Q N 3.801 123.765 119.800 0.274 0.000 2.331 585 Q HA 0.522 4.862 4.340 -0.000 0.000 0.267 585 Q C -1.397 174.801 176.000 0.329 0.000 1.006 585 Q CA -0.586 55.325 55.803 0.180 0.000 0.818 585 Q CB 0.934 29.656 28.738 -0.027 0.000 1.276 585 Q HN 0.516 nan 8.270 nan 0.000 0.450 586 L N 6.622 128.018 121.223 0.289 0.000 2.294 586 L HA 0.625 4.965 4.340 -0.000 0.000 0.283 586 L C -0.686 176.402 176.870 0.364 0.000 1.015 586 L CA -0.741 54.288 54.840 0.316 0.000 0.831 586 L CB 0.148 42.331 42.059 0.206 0.000 1.217 586 L HN 0.668 nan 8.230 nan 0.000 0.420 587 F N 0.112 120.083 119.950 0.036 0.000 2.662 587 F HA 0.744 5.271 4.527 -0.000 0.000 0.312 587 F C -0.701 175.088 175.800 -0.018 0.000 1.113 587 F CA -0.904 57.094 58.000 -0.003 0.000 0.951 587 F CB 1.866 40.855 39.000 -0.018 0.000 1.344 587 F HN 0.139 nan 8.300 nan 0.000 0.462 588 S N 1.663 117.330 115.700 -0.055 0.000 2.472 588 S HA 0.361 4.831 4.470 -0.000 0.000 0.303 588 S C -0.766 173.698 174.600 -0.226 0.000 1.099 588 S CA -0.994 57.113 58.200 -0.155 0.000 1.077 588 S CB 1.303 64.507 63.200 0.007 0.000 1.031 588 S HN 0.387 nan 8.310 nan 0.000 0.487 589 K N 2.807 122.955 120.400 -0.419 0.000 2.412 589 K HA 0.155 4.475 4.320 -0.000 0.000 0.281 589 K C 0.108 176.640 176.600 -0.113 0.000 1.027 589 K CA 0.100 56.198 56.287 -0.315 0.000 0.989 589 K CB 0.488 32.687 32.500 -0.502 0.000 0.935 589 K HN 0.508 nan 8.250 nan 0.000 0.475 590 K N 0.561 120.939 120.400 -0.037 0.000 2.168 590 K HA 0.009 4.329 4.320 -0.000 0.000 0.258 590 K C 1.507 178.105 176.600 -0.003 0.000 1.010 590 K CA -0.055 56.231 56.287 -0.002 0.000 0.929 590 K CB 0.724 33.236 32.500 0.020 0.000 0.998 590 K HN 0.629 nan 8.250 nan 0.000 0.479 591 S N 1.129 116.834 115.700 0.008 0.000 2.402 591 S HA -0.221 4.249 4.470 -0.000 0.000 0.233 591 S C 1.375 175.984 174.600 0.015 0.000 1.030 591 S CA 1.231 59.438 58.200 0.011 0.000 1.003 591 S CB -0.205 63.000 63.200 0.010 0.000 0.813 591 S HN 0.718 nan 8.310 nan 0.000 0.477 592 Q N 0.580 120.388 119.800 0.014 0.000 2.320 592 Q HA 0.225 4.565 4.340 -0.000 0.000 0.201 592 Q C 0.803 176.814 176.000 0.018 0.000 0.910 592 Q CA 0.355 56.169 55.803 0.018 0.000 0.946 592 Q CB -0.259 28.490 28.738 0.018 0.000 1.062 592 Q HN 0.762 nan 8.270 nan 0.000 0.503 593 E N 1.165 121.370 120.200 0.009 0.000 2.389 593 E HA 0.227 4.577 4.350 -0.000 0.000 0.199 593 E C 0.743 177.340 176.600 -0.004 0.000 0.978 593 E CA 0.168 56.572 56.400 0.005 0.000 0.912 593 E CB 0.631 30.331 29.700 0.000 0.000 0.907 593 E HN 0.461 nan 8.360 nan 0.000 0.494 594 I N -1.466 119.100 120.570 -0.006 0.000 2.689 594 I HA 0.486 4.656 4.170 -0.000 0.000 0.299 594 I C -2.807 173.367 176.117 0.095 0.000 1.059 594 I CA -3.282 58.019 61.300 0.001 0.000 1.055 594 I CB 1.915 39.847 38.000 -0.113 0.000 1.243 594 I HN -0.336 nan 8.210 nan 0.000 0.425 595 P HA 0.048 nan 4.420 nan 0.000 0.264 595 P C -1.175 176.316 177.300 0.318 0.000 1.193 595 P CA 0.226 63.484 63.100 0.264 0.000 0.763 595 P CB 0.496 32.364 31.700 0.280 0.000 0.810 596 Q N 1.741 121.615 119.800 0.124 0.000 2.235 596 Q HA 0.201 4.541 4.340 -0.000 0.000 0.256 596 Q C 0.574 176.406 176.000 -0.279 0.000 0.951 596 Q CA -0.617 55.109 55.803 -0.129 0.000 0.890 596 Q CB 1.435 30.143 28.738 -0.051 0.000 1.279 596 Q HN 0.529 nan 8.270 nan 0.000 0.444 597 Q N 0.350 119.743 119.800 -0.679 0.000 2.417 597 Q HA 0.275 4.615 4.340 -0.000 0.000 0.241 597 Q C -0.060 175.887 176.000 -0.088 0.000 1.008 597 Q CA 0.133 55.709 55.803 -0.379 0.000 0.901 597 Q CB 0.806 29.289 28.738 -0.426 0.000 1.259 597 Q HN 0.642 nan 8.270 nan 0.000 0.489 598 M N 0.741 120.359 119.600 0.030 0.000 2.260 598 M HA 0.132 4.612 4.480 -0.000 0.000 0.326 598 M C -0.606 175.715 176.300 0.036 0.000 0.930 598 M CA -0.238 55.080 55.300 0.029 0.000 1.051 598 M CB 0.598 33.230 32.600 0.054 0.000 1.748 598 M HN 0.778 nan 8.290 nan 0.000 0.606 599 N N -0.512 118.221 118.700 0.055 0.000 2.741 599 N HA 0.455 5.195 4.740 -0.000 0.000 0.310 599 N C 0.589 176.125 175.510 0.043 0.000 1.295 599 N CA -0.571 52.517 53.050 0.064 0.000 0.893 599 N CB 0.246 38.792 38.487 0.098 0.000 1.247 599 N HN -0.035 nan 8.380 nan 0.000 0.596 600 G N -1.945 106.901 108.800 0.077 0.000 3.448 600 G HA2 0.234 4.194 3.960 -0.000 0.000 0.261 600 G HA3 0.234 4.194 3.960 -0.000 0.000 0.261 600 G C -0.173 174.755 174.900 0.046 0.000 1.173 600 G CA -0.311 44.831 45.100 0.070 0.000 0.835 600 G HN 0.486 nan 8.290 nan 0.000 0.534 601 S N -0.622 115.096 115.700 0.030 0.000 2.692 601 S HA 0.077 4.547 4.470 -0.000 0.000 0.269 601 S C 0.939 175.541 174.600 0.004 0.000 1.080 601 S CA -0.230 57.971 58.200 0.002 0.000 1.058 601 S CB 0.432 63.793 63.200 0.268 0.000 0.982 601 S HN 0.193 nan 8.310 nan 0.000 0.534 602 D N 2.449 122.910 120.400 0.101 0.000 2.340 602 D HA 0.341 4.981 4.640 -0.000 0.000 0.220 602 D C 1.747 178.213 176.300 0.277 0.000 1.039 602 D CA 0.366 54.490 54.000 0.208 0.000 0.866 602 D CB 0.125 41.126 40.800 0.334 0.000 0.913 602 D HN 0.358 nan 8.370 nan 0.000 0.523 603 A N 0.931 123.860 122.820 0.182 0.000 1.903 603 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 603 A C 2.361 180.050 177.584 0.175 0.000 1.191 603 A CA 2.232 54.396 52.037 0.211 0.000 0.638 603 A CB -1.148 17.997 19.000 0.241 0.000 0.823 603 A HN 0.327 nan 8.150 nan 0.000 0.451 604 G N -1.288 107.619 108.800 0.177 0.000 2.469 604 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 604 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 604 G C 1.509 176.264 174.900 -0.241 0.000 1.150 604 G CA 1.406 46.396 45.100 -0.184 0.000 0.763 604 G HN 0.366 nan 8.290 nan 0.000 0.561 605 M N -0.320 119.193 119.600 -0.146 0.000 2.132 605 M HA 0.147 4.627 4.480 -0.000 0.000 0.263 605 M C 2.377 178.427 176.300 -0.417 0.000 1.065 605 M CA 0.735 55.863 55.300 -0.286 0.000 1.122 605 M CB -1.131 31.350 32.600 -0.199 0.000 1.365 605 M HN 0.243 nan 8.290 nan 0.000 0.411 606 F N 0.730 120.479 119.950 -0.335 0.000 2.095 606 F HA -0.180 4.347 4.527 0.000 0.000 0.298 606 F C 2.610 177.939 175.800 -0.785 0.000 1.104 606 F CA 1.609 59.256 58.000 -0.587 0.000 1.232 606 F CB -1.010 37.675 39.000 -0.525 0.000 0.987 606 F HN 0.183 nan 8.300 nan 0.000 0.475 607 A N -0.858 121.803 122.820 -0.264 0.000 1.883 607 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 607 A C 2.318 179.800 177.584 -0.169 0.000 1.186 607 A CA 2.040 53.989 52.037 -0.148 0.000 0.624 607 A CB -1.528 17.394 19.000 -0.131 0.000 0.822 607 A HN 0.506 nan 8.150 nan 0.000 0.444 608 C N -0.716 118.405 119.300 -0.298 0.000 2.466 608 C HA -0.001 4.459 4.460 -0.000 0.000 0.278 608 C C 2.714 177.562 174.990 -0.236 0.000 1.288 608 C CA 1.141 59.980 59.018 -0.299 0.000 1.722 608 C CB -0.654 26.669 27.740 -0.695 0.000 2.017 608 C HN 0.514 nan 8.230 nan 0.000 0.488 609 K N 0.060 120.183 120.400 -0.461 0.000 2.116 609 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 609 K C 1.729 178.328 176.600 -0.002 0.000 1.052 609 K CA 1.173 57.141 56.287 -0.531 0.000 0.952 609 K CB -0.841 30.845 32.500 -1.356 0.000 0.729 609 K HN 0.478 nan 8.250 nan 0.000 0.446 610 Y N 1.704 122.063 120.300 0.098 0.000 2.002 610 Y HA -0.279 4.271 4.550 -0.000 0.000 0.268 610 Y C 2.590 178.425 175.900 -0.108 0.000 1.177 610 Y CA 1.052 59.181 58.100 0.048 0.000 1.111 610 Y CB -1.415 36.975 38.460 -0.117 0.000 0.952 610 Y HN 0.101 nan 8.280 nan 0.000 0.491 611 A N -0.138 122.709 122.820 0.045 0.000 1.908 611 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 611 A C 2.098 179.675 177.584 -0.012 0.000 1.181 611 A CA 2.098 54.117 52.037 -0.029 0.000 0.627 611 A CB -1.023 17.965 19.000 -0.021 0.000 0.818 611 A HN 0.499 nan 8.150 nan 0.000 0.445 612 D N -0.546 119.870 120.400 0.027 0.000 2.092 612 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 612 D C 1.909 178.212 176.300 0.005 0.000 0.994 612 D CA 1.843 55.844 54.000 0.003 0.000 0.828 612 D CB -0.562 40.241 40.800 0.006 0.000 0.963 612 D HN 0.410 nan 8.370 nan 0.000 0.450 613 C N -0.109 119.225 119.300 0.058 0.000 2.429 613 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 613 C C 2.893 177.901 174.990 0.030 0.000 1.262 613 C CA 0.288 59.349 59.018 0.072 0.000 1.733 613 C CB -1.114 26.719 27.740 0.155 0.000 2.010 613 C HN 0.423 nan 8.230 nan 0.000 0.483 614 I N 1.492 122.065 120.570 0.004 0.000 2.252 614 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 614 I C 2.647 178.759 176.117 -0.009 0.000 1.102 614 I CA 2.097 63.387 61.300 -0.017 0.000 1.385 614 I CB -0.594 37.356 38.000 -0.082 0.000 1.064 614 I HN 0.480 nan 8.210 nan 0.000 0.414 615 T N -2.241 112.299 114.554 -0.024 0.000 3.072 615 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 615 T C 1.627 176.315 174.700 -0.021 0.000 1.127 615 T CA 0.661 62.744 62.100 -0.028 0.000 1.107 615 T CB -0.180 68.651 68.868 -0.061 0.000 0.910 615 T HN 0.277 nan 8.240 nan 0.000 0.513 616 K N 0.462 120.854 120.400 -0.013 0.000 2.393 616 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 616 K C -0.073 176.529 176.600 0.004 0.000 1.026 616 K CA 0.220 56.502 56.287 -0.008 0.000 1.064 616 K CB 0.234 32.727 32.500 -0.011 0.000 0.833 616 K HN 0.119 nan 8.250 nan 0.000 0.521 617 D N 1.357 121.765 120.400 0.012 0.000 2.772 617 D HA -0.173 4.467 4.640 -0.000 0.000 0.233 617 D C -0.669 175.644 176.300 0.022 0.000 1.143 617 D CA 1.050 55.063 54.000 0.022 0.000 0.700 617 D CB -0.671 40.142 40.800 0.022 0.000 1.076 617 D HN 0.271 nan 8.370 nan 0.000 0.430 618 R N -0.258 120.256 120.500 0.023 0.000 2.778 618 R HA 0.578 4.918 4.340 -0.000 0.000 0.277 618 R C -2.362 173.960 176.300 0.037 0.000 0.977 618 R CA -1.693 54.421 56.100 0.024 0.000 0.950 618 R CB 1.285 31.593 30.300 0.013 0.000 1.165 618 R HN -0.130 nan 8.270 nan 0.000 0.474 619 P HA 0.067 nan 4.420 nan 0.000 0.269 619 P C -0.363 176.965 177.300 0.048 0.000 1.209 619 P CA -0.032 63.092 63.100 0.040 0.000 0.776 619 P CB 0.457 32.178 31.700 0.035 0.000 0.876 620 I N 3.302 123.889 120.570 0.029 0.000 2.576 620 I HA -0.029 4.141 4.170 -0.000 0.000 0.288 620 I C 1.257 177.340 176.117 -0.057 0.000 1.126 620 I CA 0.319 61.609 61.300 -0.017 0.000 1.362 620 I CB -0.067 37.878 38.000 -0.092 0.000 1.419 620 I HN 0.421 nan 8.210 nan 0.000 0.533 621 N N 7.401 126.137 118.700 0.059 0.000 2.200 621 N HA 0.046 4.786 4.740 -0.000 0.000 0.224 621 N C -0.415 175.297 175.510 0.336 0.000 1.179 621 N CA -0.386 52.760 53.050 0.161 0.000 0.877 621 N CB 0.131 38.717 38.487 0.164 0.000 1.072 621 N HN 0.425 nan 8.380 nan 0.000 0.519 622 F N -0.064 120.099 119.950 0.354 0.000 2.572 622 F HA 0.898 5.425 4.527 -0.000 0.000 0.342 622 F C 0.246 176.303 175.800 0.429 0.000 1.064 622 F CA -0.865 57.392 58.000 0.429 0.000 1.008 622 F CB 0.882 40.211 39.000 0.549 0.000 1.303 622 F HN -0.021 nan 8.300 nan 0.000 0.492 623 T N -2.579 112.440 114.554 0.774 0.000 2.812 623 T HA 0.244 4.594 4.350 -0.000 0.000 0.294 623 T C 0.416 175.360 174.700 0.405 0.000 1.159 623 T CA -0.347 62.023 62.100 0.449 0.000 1.008 623 T CB 1.483 70.459 68.868 0.179 0.000 1.289 623 T HN 0.848 nan 8.240 nan 0.000 0.514 624 Q N 0.201 120.235 119.800 0.389 0.000 2.248 624 Q HA -0.176 4.164 4.340 -0.000 0.000 0.208 624 Q C 1.988 178.038 176.000 0.082 0.000 0.984 624 Q CA 2.014 58.023 55.803 0.344 0.000 0.875 624 Q CB -0.487 28.444 28.738 0.321 0.000 0.910 624 Q HN 0.637 nan 8.270 nan 0.000 0.433 625 Q N -0.720 119.033 119.800 -0.079 0.000 2.170 625 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 625 Q C 1.422 177.199 176.000 -0.371 0.000 0.976 625 Q CA 1.703 57.351 55.803 -0.259 0.000 0.858 625 Q CB -0.297 28.211 28.738 -0.383 0.000 0.907 625 Q HN 0.760 nan 8.270 nan 0.000 0.433 626 H N -0.816 118.125 119.070 -0.215 0.000 2.547 626 H HA 0.115 4.671 4.556 0.000 0.000 0.266 626 H C 1.743 176.824 175.328 -0.412 0.000 0.988 626 H CA 0.066 55.817 56.048 -0.495 0.000 1.147 626 H CB 0.219 29.468 29.762 -0.854 0.000 1.365 626 H HN 0.055 nan 8.280 nan 0.000 0.589 627 M N 0.577 120.131 119.600 -0.077 0.000 2.086 627 M HA -0.044 4.436 4.480 -0.000 0.000 0.261 627 M C -0.684 175.634 176.300 0.030 0.000 1.067 627 M CA 1.172 56.475 55.300 0.005 0.000 1.116 627 M CB -1.611 31.000 32.600 0.019 0.000 1.348 627 M HN 0.198 nan 8.290 nan 0.000 0.407 628 P HA -0.171 nan 4.420 nan 0.000 0.217 628 P C 1.615 178.949 177.300 0.057 0.000 1.150 628 P CA 1.168 64.292 63.100 0.040 0.000 0.832 628 P CB -0.451 31.267 31.700 0.031 0.000 0.787 629 Y N -0.631 119.604 120.300 -0.110 0.000 2.181 629 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 629 Y C 1.928 177.813 175.900 -0.024 0.000 1.146 629 Y CA 1.494 59.523 58.100 -0.119 0.000 1.164 629 Y CB -0.912 37.402 38.460 -0.242 0.000 0.982 629 Y HN -0.219 nan 8.280 nan 0.000 0.515 630 F N 0.780 120.676 119.950 -0.091 0.000 2.146 630 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 630 F C 2.448 178.120 175.800 -0.214 0.000 1.096 630 F CA 1.414 59.275 58.000 -0.232 0.000 1.275 630 F CB -0.964 37.907 39.000 -0.214 0.000 1.008 630 F HN 0.004 nan 8.300 nan 0.000 0.480 631 R N 0.391 120.928 120.500 0.062 0.000 2.082 631 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 631 R C 2.197 178.537 176.300 0.067 0.000 1.136 631 R CA 1.715 57.843 56.100 0.048 0.000 0.935 631 R CB -0.483 29.863 30.300 0.075 0.000 0.842 631 R HN 0.217 nan 8.270 nan 0.000 0.430 632 K N 0.166 120.601 120.400 0.059 0.000 2.063 632 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 632 K C 2.268 178.853 176.600 -0.025 0.000 1.048 632 K CA 1.389 57.705 56.287 0.049 0.000 0.928 632 K CB -0.168 32.352 32.500 0.034 0.000 0.713 632 K HN 0.109 nan 8.250 nan 0.000 0.442 633 R N 0.799 121.222 120.500 -0.128 0.000 2.092 633 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 633 R C 2.331 178.663 176.300 0.053 0.000 1.119 633 R CA 1.244 57.274 56.100 -0.116 0.000 0.970 633 R CB -0.096 30.001 30.300 -0.338 0.000 0.864 633 R HN 0.185 nan 8.270 nan 0.000 0.440 634 M N 0.248 119.857 119.600 0.015 0.000 2.159 634 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 634 M C 1.867 178.213 176.300 0.076 0.000 1.063 634 M CA 1.402 56.726 55.300 0.039 0.000 1.110 634 M CB 0.109 32.654 32.600 -0.092 0.000 1.374 634 M HN 0.054 nan 8.290 nan 0.000 0.411 635 V N -0.369 119.568 119.914 0.039 0.000 2.278 635 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 635 V C 1.874 177.991 176.094 0.037 0.000 1.062 635 V CA 2.568 64.856 62.300 -0.019 0.000 1.038 635 V CB -0.982 30.735 31.823 -0.177 0.000 0.646 635 V HN 0.800 nan 8.190 nan 0.000 0.447 636 W N 0.826 122.094 121.300 -0.054 0.000 2.379 636 W HA -0.129 4.531 4.660 -0.000 0.000 0.307 636 W C 2.508 179.085 176.519 0.097 0.000 1.200 636 W CA 1.828 59.186 57.345 0.022 0.000 1.297 636 W CB -0.097 29.355 29.460 -0.012 0.000 1.140 636 W HN 0.273 nan 8.180 nan 0.000 0.507 637 E N 0.153 120.575 120.200 0.371 0.000 2.085 637 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 637 E C 2.111 178.770 176.600 0.098 0.000 0.994 637 E CA 1.868 58.428 56.400 0.266 0.000 0.801 637 E CB -0.523 29.362 29.700 0.308 0.000 0.743 637 E HN 0.381 nan 8.360 nan 0.000 0.453 638 I N 0.926 121.563 120.570 0.111 0.000 2.179 638 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 638 I C 2.417 178.494 176.117 -0.066 0.000 1.088 638 I CA 0.989 62.354 61.300 0.108 0.000 1.357 638 I CB -0.233 37.793 38.000 0.043 0.000 1.051 638 I HN 0.124 nan 8.210 nan 0.000 0.409 639 L N -0.166 120.936 121.223 -0.203 0.000 2.042 639 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 639 L C 2.173 178.737 176.870 -0.510 0.000 1.076 639 L CA 1.371 55.993 54.840 -0.363 0.000 0.749 639 L CB -0.613 41.199 42.059 -0.412 0.000 0.893 639 L HN 0.388 nan 8.230 nan 0.000 0.432 640 H N -0.223 118.517 119.070 -0.550 0.000 2.549 640 H HA 0.189 4.745 4.556 -0.000 0.000 0.279 640 H C 0.282 175.439 175.328 -0.285 0.000 1.018 640 H CA -0.160 55.560 56.048 -0.546 0.000 1.175 640 H CB 0.423 29.552 29.762 -1.055 0.000 1.485 640 H HN 0.195 nan 8.280 nan 0.000 0.543 641 R N 0.997 121.463 120.500 -0.057 0.000 3.405 641 R HA -0.201 4.139 4.340 -0.000 0.000 0.258 641 R C -0.064 176.256 176.300 0.033 0.000 1.030 641 R CA 0.695 56.820 56.100 0.042 0.000 0.691 641 R CB -1.397 28.888 30.300 -0.025 0.000 1.093 641 R HN 0.291 nan 8.270 nan 0.000 0.448 642 K N 0.877 121.305 120.400 0.047 0.000 2.507 642 K HA 0.389 4.709 4.320 -0.000 0.000 0.251 642 K C -0.649 176.040 176.600 0.147 0.000 0.943 642 K CA -0.727 55.613 56.287 0.088 0.000 0.794 642 K CB 1.200 33.767 32.500 0.113 0.000 1.188 642 K HN 0.036 nan 8.250 nan 0.000 0.428 643 L N 5.044 126.322 121.223 0.091 0.000 2.371 643 L HA 0.368 4.708 4.340 -0.000 0.000 0.272 643 L C 0.107 177.045 176.870 0.114 0.000 1.124 643 L CA -0.628 54.263 54.840 0.085 0.000 0.816 643 L CB 0.723 42.770 42.059 -0.020 0.000 1.129 643 L HN 0.569 nan 8.230 nan 0.000 0.448 644 L N 0.000 121.300 121.223 0.128 0.000 2.949 644 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 644 L CA 0.000 54.901 54.840 0.102 0.000 0.813 644 L CB 0.000 42.117 42.059 0.097 0.000 0.961 644 L HN 0.000 nan 8.230 nan 0.000 0.502