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 2iy0_1_A 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 0.000 176.506 176.600 -0.157 0.000 1.382 419 E CA 0.000 56.211 56.400 -0.316 0.000 0.976 419 E CB 0.000 29.612 29.700 -0.146 0.000 0.812 420 F N 0.495 120.483 119.950 0.064 0.000 1.991 420 F HA -0.202 4.330 4.527 0.009 0.000 0.125 420 F C -1.714 174.108 175.800 0.036 0.000 0.990 420 F CA 0.251 58.304 58.000 0.089 0.000 0.630 420 F CB -1.075 37.897 39.000 -0.047 0.000 0.681 420 F HN 0.167 nan 8.300 nan 0.000 0.758 421 P HA 0.143 nan 4.420 nan 0.000 0.271 421 P C 0.017 177.410 177.300 0.155 0.000 1.216 421 P CA -0.229 62.949 63.100 0.131 0.000 0.776 421 P CB 0.761 32.498 31.700 0.062 0.000 0.881 422 E N 1.210 121.437 120.200 0.047 0.000 2.383 422 E HA 0.143 4.499 4.350 0.009 0.000 0.264 422 E C 0.169 176.785 176.600 0.026 0.000 1.050 422 E CA -0.491 55.931 56.400 0.037 0.000 0.896 422 E CB 0.360 30.050 29.700 -0.018 0.000 0.982 422 E HN 0.337 nan 8.360 nan 0.000 0.424 423 I N 3.942 124.559 120.570 0.078 0.000 2.372 423 I HA -0.014 4.161 4.170 0.009 0.000 0.298 423 I C 0.975 177.060 176.117 -0.054 0.000 1.137 423 I CA 0.125 61.411 61.300 -0.023 0.000 1.314 423 I CB -1.463 36.554 38.000 0.028 0.000 1.444 423 I HN 0.523 nan 8.210 nan 0.000 0.541 424 T N 2.333 116.822 114.554 -0.109 0.000 2.701 424 T HA 0.130 4.485 4.350 0.009 0.000 0.303 424 T C 1.278 175.946 174.700 -0.053 0.000 1.030 424 T CA -0.488 61.564 62.100 -0.080 0.000 1.010 424 T CB 1.536 70.344 68.868 -0.100 0.000 1.007 424 T HN 0.451 nan 8.240 nan 0.000 0.532 425 E N 0.655 120.837 120.200 -0.031 0.000 2.058 425 E HA -0.172 4.183 4.350 0.009 0.000 0.194 425 E C 2.166 178.765 176.600 -0.002 0.000 0.997 425 E CA 1.990 58.383 56.400 -0.012 0.000 0.801 425 E CB -0.445 29.253 29.700 -0.005 0.000 0.746 425 E HN 0.999 nan 8.360 nan 0.000 0.450 426 E N 0.085 120.286 120.200 0.001 0.000 2.208 426 E HA -0.116 4.239 4.350 0.009 0.000 0.193 426 E C 2.090 178.723 176.600 0.055 0.000 0.988 426 E CA 0.742 57.162 56.400 0.032 0.000 0.828 426 E CB -0.189 29.539 29.700 0.046 0.000 0.763 426 E HN 0.168 nan 8.360 nan 0.000 0.478 427 M N 0.635 120.228 119.600 -0.012 0.000 2.132 427 M HA -0.123 4.362 4.480 0.009 0.000 0.263 427 M C 2.321 178.637 176.300 0.025 0.000 1.065 427 M CA 1.406 56.687 55.300 -0.031 0.000 1.122 427 M CB -0.134 32.280 32.600 -0.311 0.000 1.365 427 M HN 0.123 nan 8.290 nan 0.000 0.411 428 E N 0.815 121.011 120.200 -0.007 0.000 2.049 428 E HA -0.227 4.128 4.350 0.009 0.000 0.198 428 E C 1.933 178.540 176.600 0.012 0.000 1.007 428 E CA 1.613 58.015 56.400 0.002 0.000 0.809 428 E CB -0.174 29.529 29.700 0.005 0.000 0.749 428 E HN 0.484 nan 8.360 nan 0.000 0.450 429 K N 0.554 120.969 120.400 0.024 0.000 2.044 429 K HA -0.209 4.116 4.320 0.009 0.000 0.210 429 K C 2.235 178.846 176.600 0.019 0.000 1.049 429 K CA 1.575 57.877 56.287 0.025 0.000 0.927 429 K CB -0.176 32.343 32.500 0.032 0.000 0.713 429 K HN 0.102 nan 8.250 nan 0.000 0.443 430 E N 0.683 120.912 120.200 0.048 0.000 2.038 430 E HA -0.208 4.147 4.350 0.009 0.000 0.195 430 E C 1.933 178.505 176.600 -0.046 0.000 1.000 430 E CA 1.458 57.885 56.400 0.045 0.000 0.803 430 E CB -0.048 29.754 29.700 0.171 0.000 0.750 430 E HN 0.226 nan 8.360 nan 0.000 0.448 431 I N 0.735 121.257 120.570 -0.079 0.000 2.127 431 I HA -0.305 3.870 4.170 0.009 0.000 0.241 431 I C 2.621 178.511 176.117 -0.377 0.000 1.075 431 I CA 1.245 62.359 61.300 -0.310 0.000 1.334 431 I CB -0.313 37.525 38.000 -0.271 0.000 1.040 431 I HN 0.049 nan 8.210 nan 0.000 0.405 432 K N 0.788 121.111 120.400 -0.128 0.000 2.152 432 K HA -0.212 4.113 4.320 0.009 0.000 0.206 432 K C 1.925 178.542 176.600 0.028 0.000 1.048 432 K CA 1.448 57.744 56.287 0.015 0.000 0.933 432 K CB -0.042 32.488 32.500 0.051 0.000 0.721 432 K HN 0.286 nan 8.250 nan 0.000 0.447 433 N N 0.605 119.294 118.700 -0.019 0.000 2.039 433 N HA -0.161 4.585 4.740 0.009 0.000 0.193 433 N C 1.862 177.369 175.510 -0.004 0.000 1.044 433 N CA 1.830 54.877 53.050 -0.004 0.000 0.847 433 N CB -0.542 37.935 38.487 -0.016 0.000 1.030 433 N HN 0.209 nan 8.380 nan 0.000 0.422 434 V N -1.597 118.275 119.914 -0.071 0.000 2.759 434 V HA -0.071 4.054 4.120 0.009 0.000 0.256 434 V C 1.906 178.053 176.094 0.087 0.000 1.080 434 V CA 1.267 63.535 62.300 -0.052 0.000 1.101 434 V CB -0.925 30.818 31.823 -0.134 0.000 0.698 434 V HN -0.053 nan 8.190 nan 0.000 0.477 435 F N 1.019 120.963 119.950 -0.009 0.000 2.206 435 F HA 0.230 4.762 4.527 0.009 0.000 0.298 435 F C 1.799 177.600 175.800 0.003 0.000 1.090 435 F CA -0.125 57.869 58.000 -0.010 0.000 1.323 435 F CB -0.800 38.184 39.000 -0.026 0.000 1.028 435 F HN 0.169 nan 8.300 nan 0.000 0.492 436 R N 1.733 122.350 120.500 0.195 0.000 2.678 436 R HA -0.089 4.256 4.340 0.009 0.000 0.264 436 R C 0.278 176.629 176.300 0.085 0.000 0.995 436 R CA 0.113 56.280 56.100 0.111 0.000 1.098 436 R CB -0.167 30.177 30.300 0.074 0.000 0.949 436 R HN 0.228 nan 8.270 nan 0.000 0.422 437 N N 0.196 118.932 118.700 0.060 0.000 2.482 437 N HA 0.438 5.183 4.740 0.009 0.000 0.260 437 N C 0.231 175.761 175.510 0.032 0.000 1.236 437 N CA 0.044 53.119 53.050 0.043 0.000 0.938 437 N CB 1.345 39.850 38.487 0.030 0.000 1.128 437 N HN 0.639 nan 8.380 nan 0.000 0.448 438 G N 0.025 108.840 108.800 0.025 0.000 2.512 438 G HA2 0.111 4.076 3.960 0.009 0.000 0.186 438 G HA3 0.111 4.076 3.960 0.009 0.000 0.186 438 G C -1.459 173.448 174.900 0.012 0.000 1.189 438 G CA -0.959 44.151 45.100 0.017 0.000 0.994 438 G HN 0.721 nan 8.290 nan 0.000 0.506 439 N N 1.103 119.807 118.700 0.007 0.000 2.402 439 N HA 0.258 5.003 4.740 0.009 0.000 0.259 439 N C 1.407 176.920 175.510 0.006 0.000 1.167 439 N CA -0.198 52.854 53.050 0.004 0.000 0.949 439 N CB 0.849 39.335 38.487 -0.001 0.000 1.212 439 N HN 0.335 nan 8.380 nan 0.000 0.493 440 Q N 1.173 120.978 119.800 0.009 0.000 2.364 440 Q HA -0.111 4.235 4.340 0.009 0.000 0.209 440 Q C -0.012 175.993 176.000 0.008 0.000 0.977 440 Q CA 1.056 56.866 55.803 0.013 0.000 0.885 440 Q CB 0.236 28.984 28.738 0.016 0.000 0.941 440 Q HN 0.693 nan 8.270 nan 0.000 0.464 441 D N 0.535 120.937 120.400 0.004 0.000 2.349 441 D HA -0.013 4.632 4.640 0.009 0.000 0.214 441 D C 0.192 176.487 176.300 -0.008 0.000 1.063 441 D CA 0.028 54.028 54.000 0.001 0.000 0.847 441 D CB 0.149 40.950 40.800 0.002 0.000 0.933 441 D HN 0.338 nan 8.370 nan 0.000 0.513 442 E N 1.341 121.535 120.200 -0.011 0.000 2.417 442 E HA 0.048 4.404 4.350 0.009 0.000 0.261 442 E C -0.443 176.138 176.600 -0.032 0.000 1.000 442 E CA -0.136 56.252 56.400 -0.020 0.000 0.919 442 E CB 0.771 30.460 29.700 -0.019 0.000 0.955 442 E HN -0.231 nan 8.360 nan 0.000 0.455 443 V N 7.432 127.323 119.914 -0.038 0.000 2.455 443 V HA 0.005 4.130 4.120 0.009 0.000 0.273 443 V C 1.121 177.170 176.094 -0.075 0.000 1.045 443 V CA 0.126 62.393 62.300 -0.054 0.000 0.976 443 V CB 0.869 32.666 31.823 -0.044 0.000 0.993 443 V HN 0.763 nan 8.190 nan 0.000 0.475 444 L N 3.184 124.345 121.223 -0.103 0.000 2.425 444 L HA 0.292 4.637 4.340 0.009 0.000 0.215 444 L C 0.981 177.753 176.870 -0.164 0.000 1.065 444 L CA 0.626 55.389 54.840 -0.128 0.000 0.842 444 L CB 0.375 42.355 42.059 -0.132 0.000 1.033 444 L HN 0.645 nan 8.230 nan 0.000 0.474 445 S N -0.194 115.394 115.700 -0.187 0.000 2.540 445 S HA 0.403 4.879 4.470 0.009 0.000 0.275 445 S C -1.365 173.174 174.600 -0.101 0.000 1.123 445 S CA -0.545 57.545 58.200 -0.184 0.000 0.907 445 S CB 1.971 64.990 63.200 -0.301 0.000 1.081 445 S HN 0.210 nan 8.310 nan 0.000 0.476 446 E N 2.567 122.763 120.200 -0.007 0.000 2.274 446 E HA 0.682 5.037 4.350 0.009 0.000 0.269 446 E C -1.288 175.292 176.600 -0.032 0.000 0.891 446 E CA -0.618 55.808 56.400 0.043 0.000 0.784 446 E CB 1.562 31.249 29.700 -0.022 0.000 1.225 446 E HN 0.840 nan 8.360 nan 0.000 0.412 447 A N 2.586 125.360 122.820 -0.077 0.000 2.581 447 A HA 0.570 4.895 4.320 0.009 0.000 0.290 447 A C -0.725 176.513 177.584 -0.577 0.000 1.119 447 A CA -0.446 51.202 52.037 -0.648 0.000 0.670 447 A CB 0.139 18.278 19.000 -1.436 0.000 1.280 447 A HN 0.827 nan 8.150 nan 0.000 0.425 448 F N -0.718 119.171 119.950 -0.103 0.000 3.069 448 F HA -0.229 4.303 4.527 0.008 0.000 0.285 448 F C 1.195 176.966 175.800 -0.049 0.000 0.827 448 F CA 0.681 58.615 58.000 -0.111 0.000 1.108 448 F CB -1.542 37.338 39.000 -0.199 0.000 1.252 448 F HN 0.706 nan 8.300 nan 0.000 0.483 449 R N -0.642 119.886 120.500 0.048 0.000 3.405 449 R HA -0.126 4.219 4.340 0.009 0.000 0.258 449 R C -0.411 175.956 176.300 0.112 0.000 1.030 449 R CA 0.955 57.088 56.100 0.055 0.000 0.691 449 R CB -1.756 28.566 30.300 0.037 0.000 1.093 449 R HN 0.647 nan 8.270 nan 0.000 0.448 450 L N -1.295 120.037 121.223 0.182 0.000 2.279 450 L HA 0.608 4.954 4.340 0.009 0.000 0.262 450 L C 0.545 177.564 176.870 0.248 0.000 1.019 450 L CA -0.771 54.227 54.840 0.262 0.000 0.823 450 L CB 2.358 44.681 42.059 0.440 0.000 1.358 450 L HN 0.001 nan 8.230 nan 0.000 0.432 451 T N 1.672 116.339 114.554 0.189 0.000 2.921 451 T HA 0.565 4.920 4.350 0.009 0.000 0.297 451 T C -1.221 173.464 174.700 -0.024 0.000 1.013 451 T CA -0.401 61.739 62.100 0.066 0.000 0.990 451 T CB 0.892 69.784 68.868 0.040 0.000 1.023 451 T HN 0.230 nan 8.240 nan 0.000 0.447 452 I N 5.887 126.360 120.570 -0.161 0.000 2.390 452 I HA 0.294 4.470 4.170 0.009 0.000 0.283 452 I C 1.069 177.101 176.117 -0.143 0.000 1.016 452 I CA -0.458 60.697 61.300 -0.243 0.000 1.151 452 I CB 1.181 38.856 38.000 -0.541 0.000 1.293 452 I HN 0.802 nan 8.210 nan 0.000 0.458 453 T N 2.442 116.951 114.554 -0.076 0.000 2.902 453 T HA 0.352 4.707 4.350 0.009 0.000 0.280 453 T C 1.268 175.950 174.700 -0.031 0.000 0.992 453 T CA -0.666 61.408 62.100 -0.044 0.000 1.015 453 T CB 1.851 70.711 68.868 -0.014 0.000 1.044 453 T HN 0.625 nan 8.240 nan 0.000 0.520 454 R N 0.667 121.157 120.500 -0.016 0.000 2.154 454 R HA -0.183 4.162 4.340 0.009 0.000 0.248 454 R C 2.281 178.603 176.300 0.036 0.000 1.155 454 R CA 1.845 57.952 56.100 0.011 0.000 0.979 454 R CB -0.279 30.031 30.300 0.017 0.000 0.869 454 R HN 0.802 nan 8.270 nan 0.000 0.452 455 K N 0.182 120.598 120.400 0.027 0.000 2.002 455 K HA -0.173 4.152 4.320 0.009 0.000 0.209 455 K C 1.236 177.864 176.600 0.047 0.000 1.048 455 K CA 2.059 58.368 56.287 0.037 0.000 0.930 455 K CB -0.105 32.414 32.500 0.032 0.000 0.714 455 K HN 0.220 nan 8.250 nan 0.000 0.438 456 D N 1.153 121.573 120.400 0.033 0.000 2.117 456 D HA -0.171 4.474 4.640 0.009 0.000 0.197 456 D C 1.978 178.304 176.300 0.043 0.000 0.987 456 D CA 0.806 54.827 54.000 0.035 0.000 0.829 456 D CB -0.179 40.621 40.800 -0.000 0.000 0.961 456 D HN 0.220 nan 8.370 nan 0.000 0.460 457 I N 0.867 121.460 120.570 0.038 0.000 2.454 457 I HA -0.211 3.964 4.170 0.009 0.000 0.254 457 I C 2.247 178.500 176.117 0.226 0.000 1.156 457 I CA 0.962 62.316 61.300 0.089 0.000 1.433 457 I CB -0.685 37.340 38.000 0.042 0.000 1.082 457 I HN -0.001 nan 8.210 nan 0.000 0.432 458 Q N 0.697 120.596 119.800 0.167 0.000 2.291 458 Q HA -0.146 4.199 4.340 0.009 0.000 0.205 458 Q C 2.039 178.059 176.000 0.034 0.000 0.970 458 Q CA 1.782 57.651 55.803 0.109 0.000 0.876 458 Q CB -0.324 28.450 28.738 0.060 0.000 0.935 458 Q HN 0.604 nan 8.270 nan 0.000 0.455 459 T N -2.671 111.930 114.554 0.080 0.000 3.113 459 T HA -0.028 4.327 4.350 0.009 0.000 0.263 459 T C 1.313 176.065 174.700 0.086 0.000 1.143 459 T CA 0.576 62.730 62.100 0.090 0.000 1.090 459 T CB -0.110 68.834 68.868 0.127 0.000 0.922 459 T HN 0.305 nan 8.240 nan 0.000 0.521 460 L N 0.451 121.734 121.223 0.099 0.000 2.592 460 L HA 0.348 4.693 4.340 0.009 0.000 0.227 460 L C 0.858 177.741 176.870 0.021 0.000 1.127 460 L CA -0.403 54.504 54.840 0.112 0.000 0.884 460 L CB -0.219 41.958 42.059 0.196 0.000 1.065 460 L HN 0.185 nan 8.230 nan 0.000 0.457 461 N N -0.226 118.324 118.700 -0.250 0.000 2.518 461 N HA 0.107 4.852 4.740 0.009 0.000 0.283 461 N C 0.405 175.721 175.510 -0.324 0.000 1.119 461 N CA 0.039 52.644 53.050 -0.741 0.000 0.983 461 N CB 0.420 38.239 38.487 -1.114 0.000 1.139 461 N HN 0.144 nan 8.380 nan 0.000 0.465 462 H N 0.700 119.639 119.070 -0.218 0.000 1.452 462 H HA -0.293 4.268 4.556 0.008 0.000 0.090 462 H C 0.230 175.545 175.328 -0.021 0.000 0.964 462 H CA 2.036 58.029 56.048 -0.091 0.000 1.901 462 H CB -0.665 29.041 29.762 -0.093 0.000 2.257 462 H HN 0.475 nan 8.280 nan 0.000 0.961 463 L N 1.045 122.372 121.223 0.175 0.000 2.928 463 L HA 0.233 4.578 4.340 0.009 0.000 0.246 463 L C -0.025 176.975 176.870 0.216 0.000 1.239 463 L CA -0.371 54.567 54.840 0.163 0.000 1.035 463 L CB -0.153 42.001 42.059 0.158 0.000 1.360 463 L HN 0.312 nan 8.230 nan 0.000 0.529 464 N N 0.294 119.091 118.700 0.162 0.000 2.407 464 N HA -0.071 4.674 4.740 0.009 0.000 0.250 464 N C -0.509 175.204 175.510 0.339 0.000 1.236 464 N CA 0.201 53.357 53.050 0.176 0.000 0.879 464 N CB 0.358 38.894 38.487 0.081 0.000 1.088 464 N HN 0.027 nan 8.380 nan 0.000 0.450 465 W N 2.501 123.850 121.300 0.083 0.000 2.253 465 W HA 0.204 4.868 4.660 0.005 0.000 0.322 465 W C 0.390 177.007 176.519 0.163 0.000 1.342 465 W CA -0.483 56.945 57.345 0.139 0.000 1.218 465 W CB -0.315 29.230 29.460 0.142 0.000 1.205 465 W HN 0.191 nan 8.180 nan 0.000 0.551 466 L N 5.177 126.619 121.223 0.365 0.000 2.397 466 L HA 0.143 4.488 4.340 0.009 0.000 0.271 466 L C 0.853 177.944 176.870 0.369 0.000 1.148 466 L CA -0.728 54.247 54.840 0.224 0.000 0.825 466 L CB 0.038 42.097 42.059 -0.001 0.000 1.117 466 L HN 0.447 nan 8.230 nan 0.000 0.456 467 N N 1.143 119.999 118.700 0.258 0.000 2.476 467 N HA 0.032 4.777 4.740 0.009 0.000 0.287 467 N C 0.399 176.047 175.510 0.228 0.000 1.262 467 N CA -0.491 52.759 53.050 0.333 0.000 0.980 467 N CB 0.360 38.991 38.487 0.241 0.000 1.163 467 N HN 0.611 nan 8.380 nan 0.000 0.592 468 D N -0.738 119.841 120.400 0.299 0.000 2.144 468 D HA -0.169 4.477 4.640 0.009 0.000 0.200 468 D C 0.937 177.263 176.300 0.043 0.000 0.978 468 D CA 1.151 55.238 54.000 0.145 0.000 0.833 468 D CB -0.259 40.640 40.800 0.165 0.000 0.961 468 D HN 0.609 nan 8.370 nan 0.000 0.470 469 E N 0.526 120.792 120.200 0.109 0.000 2.038 469 E HA -0.128 4.227 4.350 0.009 0.000 0.195 469 E C 2.403 179.056 176.600 0.088 0.000 1.000 469 E CA 0.524 56.990 56.400 0.111 0.000 0.803 469 E CB -0.120 29.640 29.700 0.099 0.000 0.750 469 E HN 0.305 nan 8.360 nan 0.000 0.448 470 I N 1.209 121.797 120.570 0.031 0.000 2.151 470 I HA -0.282 3.893 4.170 0.009 0.000 0.243 470 I C 2.562 178.686 176.117 0.011 0.000 1.080 470 I CA 1.239 62.546 61.300 0.012 0.000 1.339 470 I CB -1.093 36.881 38.000 -0.043 0.000 1.039 470 I HN 0.091 nan 8.210 nan 0.000 0.409 471 I N 0.668 121.152 120.570 -0.142 0.000 2.133 471 I HA -0.286 3.890 4.170 0.009 0.000 0.238 471 I C 2.320 178.384 176.117 -0.089 0.000 1.074 471 I CA 1.145 62.303 61.300 -0.237 0.000 1.342 471 I CB -0.475 37.151 38.000 -0.623 0.000 1.053 471 I HN 0.249 nan 8.210 nan 0.000 0.404 472 N N 0.745 119.400 118.700 -0.074 0.000 2.094 472 N HA -0.255 4.490 4.740 0.009 0.000 0.191 472 N C 1.869 177.356 175.510 -0.038 0.000 1.023 472 N CA 1.626 54.647 53.050 -0.048 0.000 0.857 472 N CB -0.692 37.793 38.487 -0.003 0.000 1.013 472 N HN 0.235 nan 8.380 nan 0.000 0.426 473 F N 1.107 121.024 119.950 -0.056 0.000 2.046 473 F HA -0.277 4.255 4.527 0.008 0.000 0.297 473 F C 2.517 178.266 175.800 -0.086 0.000 1.123 473 F CA 1.493 59.480 58.000 -0.022 0.000 1.199 473 F CB -0.752 38.297 39.000 0.082 0.000 0.972 473 F HN 0.007 nan 8.300 nan 0.000 0.474 474 Y N 0.110 120.446 120.300 0.061 0.000 2.128 474 Y HA -0.341 4.214 4.550 0.008 0.000 0.284 474 Y C 2.382 178.155 175.900 -0.212 0.000 1.154 474 Y CA 2.091 60.155 58.100 -0.059 0.000 1.149 474 Y CB -0.312 38.108 38.460 -0.066 0.000 0.976 474 Y HN 0.030 nan 8.280 nan 0.000 0.505 475 M N 0.310 119.862 119.600 -0.080 0.000 2.108 475 M HA -0.276 4.209 4.480 0.009 0.000 0.261 475 M C 1.831 177.890 176.300 -0.402 0.000 1.066 475 M CA 1.539 56.723 55.300 -0.194 0.000 1.107 475 M CB -1.412 31.107 32.600 -0.136 0.000 1.356 475 M HN 0.427 nan 8.290 nan 0.000 0.406 476 N N 0.018 118.365 118.700 -0.587 0.000 2.205 476 N HA -0.140 4.605 4.740 0.009 0.000 0.186 476 N C 1.750 176.639 175.510 -1.035 0.000 1.015 476 N CA 1.308 53.771 53.050 -0.979 0.000 0.862 476 N CB -0.145 37.396 38.487 -1.577 0.000 0.986 476 N HN 0.446 nan 8.380 nan 0.000 0.429 477 M N 0.586 119.684 119.600 -0.836 0.000 2.175 477 M HA -0.069 4.416 4.480 0.009 0.000 0.264 477 M C 2.073 178.135 176.300 -0.397 0.000 1.063 477 M CA 1.044 56.057 55.300 -0.479 0.000 1.119 477 M CB -0.190 32.177 32.600 -0.387 0.000 1.377 477 M HN 0.098 nan 8.290 nan 0.000 0.415 478 L N -0.500 120.446 121.223 -0.461 0.000 2.131 478 L HA -0.207 4.139 4.340 0.009 0.000 0.210 478 L C 2.603 179.335 176.870 -0.231 0.000 1.092 478 L CA 1.040 55.684 54.840 -0.328 0.000 0.759 478 L CB -0.491 41.395 42.059 -0.287 0.000 0.903 478 L HN 0.399 nan 8.230 nan 0.000 0.435 479 M N -0.429 119.005 119.600 -0.276 0.000 2.200 479 M HA -0.194 4.291 4.480 0.009 0.000 0.265 479 M C 2.215 178.422 176.300 -0.154 0.000 1.066 479 M CA 1.631 56.801 55.300 -0.217 0.000 1.127 479 M CB -0.048 32.375 32.600 -0.295 0.000 1.379 479 M HN 0.138 nan 8.290 nan 0.000 0.420 480 E N 0.162 120.263 120.200 -0.164 0.000 2.107 480 E HA -0.238 4.117 4.350 0.009 0.000 0.191 480 E C 2.131 178.701 176.600 -0.050 0.000 0.982 480 E CA 0.944 57.310 56.400 -0.057 0.000 0.809 480 E CB -0.095 29.634 29.700 0.049 0.000 0.756 480 E HN 0.532 nan 8.360 nan 0.000 0.459 481 R N 0.626 121.078 120.500 -0.080 0.000 2.148 481 R HA -0.077 4.268 4.340 0.009 0.000 0.227 481 R C 2.271 178.543 176.300 -0.047 0.000 1.103 481 R CA 1.440 57.503 56.100 -0.062 0.000 0.983 481 R CB -0.205 30.044 30.300 -0.085 0.000 0.874 481 R HN 0.093 nan 8.270 nan 0.000 0.451 482 S N -0.151 115.517 115.700 -0.055 0.000 2.595 482 S HA -0.033 4.442 4.470 0.009 0.000 0.235 482 S C 1.244 175.837 174.600 -0.013 0.000 0.974 482 S CA 0.545 58.727 58.200 -0.030 0.000 0.942 482 S CB 0.009 63.192 63.200 -0.029 0.000 0.766 482 S HN 0.356 nan 8.310 nan 0.000 0.536 483 K N 1.409 121.800 120.400 -0.015 0.000 2.243 483 K HA 0.030 4.356 4.320 0.009 0.000 0.201 483 K C 0.911 177.511 176.600 -0.001 0.000 1.051 483 K CA 0.611 56.895 56.287 -0.005 0.000 0.970 483 K CB 0.012 32.509 32.500 -0.006 0.000 0.755 483 K HN 0.776 nan 8.250 nan 0.000 0.465 484 E N 2.241 122.439 120.200 -0.004 0.000 2.338 484 E HA 0.043 4.398 4.350 0.009 0.000 0.272 484 E C -0.531 176.070 176.600 0.002 0.000 1.029 484 E CA -0.420 55.980 56.400 -0.001 0.000 0.872 484 E CB 0.695 30.394 29.700 -0.002 0.000 1.015 484 E HN -0.262 nan 8.360 nan 0.000 0.417 485 K N 1.634 122.037 120.400 0.004 0.000 2.485 485 K HA 0.061 4.386 4.320 0.009 0.000 0.277 485 K C 1.012 177.617 176.600 0.007 0.000 0.990 485 K CA 1.229 57.520 56.287 0.007 0.000 0.994 485 K CB 0.660 33.164 32.500 0.007 0.000 0.906 485 K HN 0.957 nan 8.250 nan 0.000 0.488 486 G N 1.440 110.246 108.800 0.010 0.000 2.258 486 G HA2 -0.253 3.713 3.960 0.009 0.000 0.233 486 G HA3 -0.253 3.713 3.960 0.009 0.000 0.233 486 G C 0.063 174.970 174.900 0.012 0.000 1.006 486 G CA -0.075 45.031 45.100 0.010 0.000 0.620 486 G HN 0.426 nan 8.290 nan 0.000 0.511 487 L N 2.813 124.043 121.223 0.010 0.000 2.325 487 L HA 0.474 4.819 4.340 0.009 0.000 0.279 487 L C -1.697 175.185 176.870 0.020 0.000 1.054 487 L CA -2.162 52.685 54.840 0.011 0.000 0.804 487 L CB 1.163 43.222 42.059 0.001 0.000 1.200 487 L HN -0.014 nan 8.230 nan 0.000 0.436 488 P HA 0.045 nan 4.420 nan 0.000 0.267 488 P C -0.390 176.938 177.300 0.046 0.000 1.205 488 P CA -0.352 62.776 63.100 0.047 0.000 0.765 488 P CB 0.757 32.490 31.700 0.055 0.000 0.828 489 S N 2.004 117.740 115.700 0.059 0.000 2.558 489 S HA 0.197 4.672 4.470 0.009 0.000 0.291 489 S C 0.278 174.922 174.600 0.072 0.000 1.306 489 S CA -0.561 57.672 58.200 0.056 0.000 1.056 489 S CB 0.080 63.319 63.200 0.065 0.000 0.836 489 S HN 0.320 nan 8.310 nan 0.000 0.504 490 V N 2.875 122.816 119.914 0.046 0.000 2.531 490 V HA 0.399 4.525 4.120 0.009 0.000 0.301 490 V C -0.506 175.617 176.094 0.048 0.000 1.034 490 V CA -0.752 61.575 62.300 0.044 0.000 0.865 490 V CB 1.592 33.403 31.823 -0.021 0.000 0.995 490 V HN 1.039 nan 8.190 nan 0.000 0.424 491 H N 2.981 122.042 119.070 -0.016 0.000 2.499 491 H HA 0.830 5.391 4.556 0.008 0.000 0.340 491 H C -0.260 175.010 175.328 -0.097 0.000 1.148 491 H CA 0.068 56.051 56.048 -0.107 0.000 1.215 491 H CB 1.806 31.470 29.762 -0.163 0.000 1.529 491 H HN 0.876 nan 8.280 nan 0.000 0.510 492 A N 4.751 127.076 122.820 -0.824 0.000 2.353 492 A HA 0.460 4.785 4.320 0.009 0.000 0.299 492 A C -1.389 175.841 177.584 -0.590 0.000 1.089 492 A CA -0.623 51.146 52.037 -0.448 0.000 0.736 492 A CB 0.191 19.013 19.000 -0.297 0.000 1.195 492 A HN 0.527 nan 8.150 nan 0.000 0.447 493 F N 1.677 121.469 119.950 -0.265 0.000 2.406 493 F HA 0.300 4.832 4.527 0.008 0.000 0.327 493 F C 1.288 177.080 175.800 -0.013 0.000 1.153 493 F CA -0.033 57.867 58.000 -0.165 0.000 1.218 493 F CB 0.829 39.619 39.000 -0.350 0.000 1.215 493 F HN 0.768 nan 8.300 nan 0.000 0.570 494 N N -1.341 117.530 118.700 0.285 0.000 2.354 494 N HA 0.076 4.821 4.740 0.009 0.000 0.246 494 N C 0.744 176.412 175.510 0.263 0.000 1.285 494 N CA 0.124 53.305 53.050 0.218 0.000 0.925 494 N CB -0.126 38.508 38.487 0.245 0.000 1.174 494 N HN 0.662 nan 8.380 nan 0.000 0.478 495 T N -3.284 111.264 114.554 -0.009 0.000 2.962 495 T HA -0.081 4.275 4.350 0.009 0.000 0.270 495 T C 1.049 175.765 174.700 0.027 0.000 1.088 495 T CA 0.866 62.966 62.100 -0.001 0.000 1.127 495 T CB -0.819 68.008 68.868 -0.068 0.000 0.883 495 T HN 0.491 nan 8.240 nan 0.000 0.493 496 F N -0.008 120.203 119.950 0.436 0.000 2.780 496 F HA 0.304 4.837 4.527 0.011 0.000 0.299 496 F C 1.793 177.887 175.800 0.490 0.000 1.146 496 F CA -0.680 57.576 58.000 0.427 0.000 1.428 496 F CB -0.572 38.669 39.000 0.402 0.000 1.115 496 F HN 0.106 nan 8.300 nan 0.000 0.583 497 F N 0.620 120.896 119.950 0.542 0.000 2.075 497 F HA -0.221 4.312 4.527 0.010 0.000 0.297 497 F C 2.227 178.039 175.800 0.021 0.000 1.113 497 F CA 1.366 59.534 58.000 0.280 0.000 1.218 497 F CB -0.745 38.497 39.000 0.403 0.000 0.984 497 F HN 0.023 nan 8.300 nan 0.000 0.472 498 F N 1.059 120.914 119.950 -0.159 0.000 2.146 498 F HA -0.120 4.412 4.527 0.008 0.000 0.298 498 F C 2.357 178.002 175.800 -0.258 0.000 1.096 498 F CA 2.219 60.010 58.000 -0.349 0.000 1.275 498 F CB -0.997 37.984 39.000 -0.033 0.000 1.008 498 F HN -0.053 nan 8.300 nan 0.000 0.480 499 T N 0.288 114.847 114.554 0.009 0.000 2.684 499 T HA -0.260 4.096 4.350 0.009 0.000 0.267 499 T C 1.882 176.454 174.700 -0.213 0.000 1.036 499 T CA 1.906 63.977 62.100 -0.048 0.000 1.148 499 T CB -0.342 68.624 68.868 0.164 0.000 0.863 499 T HN 0.029 nan 8.240 nan 0.000 0.436 500 K N 0.906 121.190 120.400 -0.193 0.000 2.097 500 K HA -0.001 4.324 4.320 0.009 0.000 0.206 500 K C 2.022 178.353 176.600 -0.449 0.000 1.049 500 K CA 0.804 56.934 56.287 -0.261 0.000 0.933 500 K CB -0.790 31.566 32.500 -0.240 0.000 0.717 500 K HN 0.205 nan 8.250 nan 0.000 0.442 501 L N 1.056 121.853 121.223 -0.710 0.000 2.083 501 L HA -0.131 4.214 4.340 0.009 0.000 0.209 501 L C 2.089 178.636 176.870 -0.538 0.000 1.083 501 L CA 1.896 56.315 54.840 -0.702 0.000 0.752 501 L CB -0.489 40.956 42.059 -1.023 0.000 0.899 501 L HN 0.183 nan 8.230 nan 0.000 0.433 502 K N -1.452 118.562 120.400 -0.644 0.000 2.031 502 K HA -0.130 4.196 4.320 0.009 0.000 0.205 502 K C 1.920 178.352 176.600 -0.280 0.000 1.049 502 K CA 1.797 57.765 56.287 -0.532 0.000 0.939 502 K CB -0.123 31.975 32.500 -0.670 0.000 0.717 502 K HN 0.606 nan 8.250 nan 0.000 0.438 503 T N -1.438 112.984 114.554 -0.220 0.000 2.866 503 T HA 0.272 4.627 4.350 0.009 0.000 0.250 503 T C 1.049 175.685 174.700 -0.107 0.000 1.033 503 T CA 0.168 62.193 62.100 -0.125 0.000 1.145 503 T CB -0.233 68.589 68.868 -0.078 0.000 0.866 503 T HN 0.191 nan 8.240 nan 0.000 0.434 504 A N 1.507 124.255 122.820 -0.120 0.000 2.296 504 A HA 0.690 5.015 4.320 0.009 0.000 0.264 504 A C 1.030 178.538 177.584 -0.126 0.000 1.097 504 A CA -0.211 51.764 52.037 -0.103 0.000 0.811 504 A CB -0.337 18.604 19.000 -0.097 0.000 1.072 504 A HN 0.643 nan 8.150 nan 0.000 0.495 505 G N -1.722 107.027 108.800 -0.085 0.000 2.553 505 G HA2 0.284 4.250 3.960 0.009 0.000 0.278 505 G HA3 0.284 4.250 3.960 0.009 0.000 0.278 505 G C 0.592 175.458 174.900 -0.056 0.000 1.349 505 G CA 0.448 45.517 45.100 -0.052 0.000 1.037 505 G HN 0.907 nan 8.290 nan 0.000 0.508 506 Y N -0.329 119.922 120.300 -0.081 0.000 2.207 506 Y HA -0.181 4.375 4.550 0.009 0.000 0.287 506 Y C 2.888 178.772 175.900 -0.026 0.000 1.156 506 Y CA 2.414 60.492 58.100 -0.037 0.000 1.182 506 Y CB 0.016 38.483 38.460 0.012 0.000 0.979 506 Y HN 0.353 nan 8.280 nan 0.000 0.521 507 Q N 0.191 119.903 119.800 -0.146 0.000 2.376 507 Q HA -0.164 4.181 4.340 0.009 0.000 0.211 507 Q C 2.109 177.983 176.000 -0.209 0.000 0.986 507 Q CA 1.335 57.024 55.803 -0.190 0.000 0.886 507 Q CB -0.606 28.115 28.738 -0.029 0.000 0.927 507 Q HN 0.674 nan 8.270 nan 0.000 0.457 508 A N 0.103 122.793 122.820 -0.216 0.000 2.308 508 A HA 0.123 4.448 4.320 0.009 0.000 0.217 508 A C 1.740 179.147 177.584 -0.295 0.000 1.216 508 A CA 0.552 52.496 52.037 -0.156 0.000 0.864 508 A CB 0.328 19.258 19.000 -0.117 0.000 0.902 508 A HN 0.216 nan 8.150 nan 0.000 0.499 509 V N -2.712 116.899 119.914 -0.504 0.000 3.477 509 V HA 0.103 4.228 4.120 0.009 0.000 0.297 509 V C 1.643 177.559 176.094 -0.296 0.000 1.433 509 V CA 0.756 62.557 62.300 -0.832 0.000 1.052 509 V CB -0.445 30.890 31.823 -0.814 0.000 0.895 509 V HN 0.542 nan 8.190 nan 0.000 0.438 510 K N 1.578 121.780 120.400 -0.330 0.000 2.097 510 K HA -0.074 4.252 4.320 0.009 0.000 0.206 510 K C 2.038 178.712 176.600 0.124 0.000 1.049 510 K CA 1.627 57.781 56.287 -0.223 0.000 0.933 510 K CB -0.398 31.832 32.500 -0.450 0.000 0.717 510 K HN 0.404 nan 8.250 nan 0.000 0.442 511 R N -0.441 120.188 120.500 0.215 0.000 2.276 511 R HA -0.020 4.325 4.340 0.009 0.000 0.203 511 R C 1.510 178.033 176.300 0.371 0.000 1.017 511 R CA 0.811 57.067 56.100 0.259 0.000 1.010 511 R CB -0.107 30.318 30.300 0.208 0.000 0.900 511 R HN 0.326 nan 8.270 nan 0.000 0.469 512 W N 1.011 122.387 121.300 0.126 0.000 2.363 512 W HA -0.103 4.559 4.660 0.004 0.000 0.296 512 W C 1.904 178.486 176.519 0.104 0.000 1.212 512 W CA 1.447 58.884 57.345 0.153 0.000 1.260 512 W CB -0.800 28.825 29.460 0.276 0.000 1.131 512 W HN 0.021 nan 8.180 nan 0.000 0.530 513 T N -1.226 113.542 114.554 0.357 0.000 3.251 513 T HA 0.160 4.515 4.350 0.009 0.000 0.259 513 T C 0.438 175.202 174.700 0.108 0.000 0.998 513 T CA -0.617 61.584 62.100 0.169 0.000 0.905 513 T CB -0.607 68.388 68.868 0.212 0.000 1.067 513 T HN 0.108 nan 8.240 nan 0.000 0.569 514 K N 1.222 121.695 120.400 0.122 0.000 2.237 514 K HA 0.285 4.610 4.320 0.009 0.000 0.270 514 K C 0.075 176.698 176.600 0.039 0.000 1.015 514 K CA -0.676 55.657 56.287 0.077 0.000 0.949 514 K CB 0.550 33.099 32.500 0.081 0.000 0.976 514 K HN -0.134 nan 8.250 nan 0.000 0.472 515 K N -0.939 119.474 120.400 0.022 0.000 3.547 515 K HA -0.113 4.212 4.320 0.009 0.000 0.309 515 K C -0.881 175.705 176.600 -0.023 0.000 1.324 515 K CA 0.949 57.239 56.287 0.004 0.000 0.988 515 K CB -2.216 30.288 32.500 0.007 0.000 1.261 515 K HN 0.523 nan 8.250 nan 0.000 0.444 516 V N 1.758 121.643 119.914 -0.049 0.000 2.482 516 V HA 0.180 4.305 4.120 0.009 0.000 0.295 516 V C -0.229 175.797 176.094 -0.113 0.000 1.026 516 V CA -1.055 61.169 62.300 -0.126 0.000 0.856 516 V CB 2.030 33.670 31.823 -0.305 0.000 1.001 516 V HN 0.058 nan 8.190 nan 0.000 0.424 517 D N 3.783 124.136 120.400 -0.078 0.000 2.416 517 D HA 0.064 4.709 4.640 0.009 0.000 0.240 517 D C 0.938 177.163 176.300 -0.125 0.000 1.250 517 D CA 0.313 54.289 54.000 -0.040 0.000 0.967 517 D CB 1.583 42.390 40.800 0.011 0.000 1.059 517 D HN 0.304 nan 8.370 nan 0.000 0.512 518 V N 4.234 124.009 119.914 -0.232 0.000 2.720 518 V HA -0.189 3.936 4.120 0.009 0.000 0.256 518 V C 1.343 177.144 176.094 -0.489 0.000 1.082 518 V CA 1.522 63.596 62.300 -0.376 0.000 1.101 518 V CB -0.575 31.025 31.823 -0.371 0.000 0.693 518 V HN 0.489 nan 8.190 nan 0.000 0.479 519 F N 0.226 120.053 119.950 -0.206 0.000 2.776 519 F HA 0.094 4.627 4.527 0.009 0.000 0.300 519 F C 2.174 177.782 175.800 -0.319 0.000 1.116 519 F CA 0.685 58.427 58.000 -0.430 0.000 1.375 519 F CB -0.186 38.628 39.000 -0.309 0.000 1.109 519 F HN 0.270 nan 8.300 nan 0.000 0.585 520 S N -0.057 115.619 115.700 -0.040 0.000 2.710 520 S HA 0.288 4.764 4.470 0.009 0.000 0.224 520 S C 0.143 174.743 174.600 0.000 0.000 0.948 520 S CA -0.079 58.114 58.200 -0.011 0.000 0.949 520 S CB -1.263 61.940 63.200 0.005 0.000 0.778 520 S HN 0.058 nan 8.310 nan 0.000 0.498 521 V N -2.876 117.037 119.914 -0.002 0.000 2.962 521 V HA 0.549 4.674 4.120 0.009 0.000 0.313 521 V C -0.086 176.164 176.094 0.259 0.000 1.099 521 V CA -0.957 61.408 62.300 0.108 0.000 0.971 521 V CB 1.679 33.584 31.823 0.136 0.000 1.028 521 V HN 0.006 nan 8.190 nan 0.000 0.430 522 D N 1.370 121.932 120.400 0.271 0.000 2.103 522 D HA 0.136 4.782 4.640 0.009 0.000 0.199 522 D C 0.664 177.210 176.300 0.409 0.000 0.978 522 D CA 1.699 55.910 54.000 0.351 0.000 0.829 522 D CB 0.317 41.234 40.800 0.195 0.000 0.981 522 D HN 0.471 nan 8.370 nan 0.000 0.464 523 I N 1.520 122.258 120.570 0.280 0.000 2.441 523 I HA 0.290 4.465 4.170 0.009 0.000 0.295 523 I C -0.242 176.016 176.117 0.236 0.000 0.994 523 I CA -0.526 60.891 61.300 0.195 0.000 1.144 523 I CB 2.141 40.208 38.000 0.112 0.000 1.314 523 I HN -0.220 nan 8.210 nan 0.000 0.445 524 L N 6.364 127.711 121.223 0.206 0.000 2.322 524 L HA 0.547 4.892 4.340 0.009 0.000 0.281 524 L C -0.586 176.405 176.870 0.202 0.000 1.014 524 L CA -0.648 54.359 54.840 0.279 0.000 0.815 524 L CB 1.994 44.287 42.059 0.390 0.000 1.247 524 L HN 0.334 nan 8.230 nan 0.000 0.421 525 L N 4.244 125.578 121.223 0.185 0.000 2.282 525 L HA 0.509 4.854 4.340 0.009 0.000 0.288 525 L C -0.535 176.455 176.870 0.199 0.000 1.033 525 L CA -0.745 54.172 54.840 0.129 0.000 0.807 525 L CB 1.925 44.008 42.059 0.039 0.000 1.209 525 L HN 0.303 nan 8.230 nan 0.000 0.423 526 V N 4.462 124.469 119.914 0.154 0.000 2.289 526 V HA 0.258 4.383 4.120 0.009 0.000 0.272 526 V C -2.114 174.055 176.094 0.125 0.000 1.026 526 V CA -1.637 60.764 62.300 0.170 0.000 0.807 526 V CB 1.098 32.995 31.823 0.124 0.000 1.044 526 V HN 0.586 nan 8.190 nan 0.000 0.443 527 P HA 0.193 nan 4.420 nan 0.000 0.267 527 P C -0.754 176.685 177.300 0.232 0.000 1.205 527 P CA 0.194 63.383 63.100 0.149 0.000 0.765 527 P CB 1.056 32.815 31.700 0.097 0.000 0.828 528 I N 3.272 123.980 120.570 0.231 0.000 2.441 528 I HA 0.264 4.439 4.170 0.009 0.000 0.295 528 I C 0.577 176.889 176.117 0.324 0.000 0.994 528 I CA -0.500 60.912 61.300 0.187 0.000 1.144 528 I CB 0.978 38.937 38.000 -0.069 0.000 1.314 528 I HN 0.475 nan 8.210 nan 0.000 0.445 529 H N 7.277 126.429 119.070 0.137 0.000 2.638 529 H HA 0.467 5.027 4.556 0.007 0.000 0.303 529 H C -1.582 173.698 175.328 -0.080 0.000 1.034 529 H CA -0.480 55.454 56.048 -0.191 0.000 1.225 529 H CB 1.368 30.898 29.762 -0.387 0.000 1.394 529 H HN 0.493 nan 8.280 nan 0.000 0.477 530 L N 6.104 127.030 121.223 -0.495 0.000 2.356 530 L HA 0.232 4.578 4.340 0.009 0.000 0.264 530 L C 1.209 177.899 176.870 -0.299 0.000 1.029 530 L CA 0.154 54.859 54.840 -0.226 0.000 0.897 530 L CB 1.167 43.212 42.059 -0.023 0.000 1.256 530 L HN 1.058 nan 8.230 nan 0.000 0.444 531 G N 2.386 111.012 108.800 -0.289 0.000 2.793 531 G HA2 -0.393 3.572 3.960 0.009 0.000 0.334 531 G HA3 -0.393 3.572 3.960 0.009 0.000 0.334 531 G C 0.742 175.459 174.900 -0.306 0.000 1.186 531 G CA 0.780 45.784 45.100 -0.160 0.000 0.960 531 G HN 0.774 nan 8.290 nan 0.000 0.562 532 V N -1.121 118.574 119.914 -0.364 0.000 3.542 532 V HA 0.576 4.701 4.120 0.009 0.000 0.296 532 V C 0.671 176.264 176.094 -0.836 0.000 1.364 532 V CA 0.765 62.753 62.300 -0.520 0.000 1.118 532 V CB -0.380 31.210 31.823 -0.388 0.000 0.972 532 V HN 0.663 nan 8.190 nan 0.000 0.430 533 H N -0.881 117.885 119.070 -0.507 0.000 2.457 533 H HA 0.599 5.160 4.556 0.008 0.000 0.335 533 H C -1.311 173.737 175.328 -0.467 0.000 1.115 533 H CA -0.386 55.426 56.048 -0.394 0.000 1.219 533 H CB 1.115 30.748 29.762 -0.216 0.000 1.471 533 H HN 0.432 nan 8.280 nan 0.000 0.491 534 W N 2.432 123.697 121.300 -0.058 0.000 2.469 534 W HA 0.531 5.198 4.660 0.013 0.000 0.320 534 W C -0.476 176.037 176.519 -0.009 0.000 1.086 534 W CA -0.215 57.121 57.345 -0.015 0.000 1.211 534 W CB 1.297 30.754 29.460 -0.005 0.000 1.298 534 W HN 0.457 nan 8.180 nan 0.000 0.525 535 C N 2.175 121.636 119.300 0.268 0.000 3.318 535 C HA 0.761 5.226 4.460 0.009 0.000 0.329 535 C C -1.091 173.907 174.990 0.013 0.000 1.449 535 C CA -0.811 58.228 59.018 0.036 0.000 1.397 535 C CB 1.461 29.120 27.740 -0.136 0.000 1.810 535 C HN 0.496 nan 8.230 nan 0.000 0.449 536 L N 1.324 122.455 121.223 -0.153 0.000 2.493 536 L HA 0.812 5.157 4.340 0.009 0.000 0.265 536 L C -0.540 176.304 176.870 -0.043 0.000 0.954 536 L CA -0.010 54.805 54.840 -0.042 0.000 0.844 536 L CB 1.432 43.513 42.059 0.036 0.000 1.302 536 L HN 0.957 nan 8.230 nan 0.000 0.405 537 A N 4.044 126.893 122.820 0.049 0.000 2.340 537 A HA 0.925 5.250 4.320 0.009 0.000 0.331 537 A C -1.459 176.222 177.584 0.162 0.000 1.140 537 A CA -0.576 51.555 52.037 0.156 0.000 0.801 537 A CB 1.850 20.931 19.000 0.135 0.000 1.234 537 A HN 0.601 nan 8.150 nan 0.000 0.469 538 V N 2.061 122.102 119.914 0.212 0.000 2.569 538 V HA 0.364 4.489 4.120 0.009 0.000 0.301 538 V C -0.583 175.603 176.094 0.153 0.000 1.044 538 V CA -0.560 61.844 62.300 0.173 0.000 0.874 538 V CB 1.632 33.568 31.823 0.188 0.000 1.002 538 V HN 0.679 nan 8.190 nan 0.000 0.424 539 V N 3.466 123.435 119.914 0.093 0.000 2.407 539 V HA 0.462 4.587 4.120 0.009 0.000 0.278 539 V C -0.301 175.735 176.094 -0.097 0.000 1.037 539 V CA -0.222 62.082 62.300 0.006 0.000 0.900 539 V CB 1.628 33.378 31.823 -0.121 0.000 0.983 539 V HN 0.891 nan 8.190 nan 0.000 0.459 540 D N 3.681 124.024 120.400 -0.096 0.000 2.440 540 D HA 0.335 4.981 4.640 0.009 0.000 0.252 540 D C 0.297 176.508 176.300 -0.147 0.000 1.180 540 D CA -0.477 53.473 54.000 -0.082 0.000 0.894 540 D CB 1.203 41.993 40.800 -0.017 0.000 1.111 540 D HN 0.339 nan 8.370 nan 0.000 0.544 541 F N 2.026 122.103 119.950 0.212 0.000 2.699 541 F HA 0.089 4.621 4.527 0.008 0.000 0.298 541 F C 2.197 178.039 175.800 0.069 0.000 1.154 541 F CA 0.387 58.538 58.000 0.252 0.000 1.457 541 F CB 0.107 39.338 39.000 0.384 0.000 1.106 541 F HN 0.209 nan 8.300 nan 0.000 0.585 542 R N 0.524 121.112 120.500 0.147 0.000 2.075 542 R HA 0.049 4.394 4.340 0.009 0.000 0.220 542 R C 1.634 177.911 176.300 -0.039 0.000 1.118 542 R CA 0.806 56.948 56.100 0.070 0.000 0.986 542 R CB -0.251 30.091 30.300 0.071 0.000 0.884 542 R HN 0.185 nan 8.270 nan 0.000 0.439 543 K N 1.025 121.367 120.400 -0.096 0.000 2.404 543 K HA 0.128 4.454 4.320 0.009 0.000 0.194 543 K C -0.127 176.288 176.600 -0.308 0.000 1.023 543 K CA 0.002 56.204 56.287 -0.141 0.000 1.094 543 K CB 0.352 32.799 32.500 -0.088 0.000 0.841 543 K HN 0.009 nan 8.250 nan 0.000 0.523 544 K N 1.832 121.885 120.400 -0.578 0.000 3.257 544 K HA -0.203 4.122 4.320 0.009 0.000 0.270 544 K C -1.042 174.861 176.600 -1.162 0.000 0.984 544 K CA 0.725 56.110 56.287 -1.503 0.000 0.739 544 K CB -1.668 29.978 32.500 -1.424 0.000 1.351 544 K HN 0.596 nan 8.250 nan 0.000 0.463 545 N N -0.678 117.704 118.700 -0.530 0.000 2.416 545 N HA 0.631 5.376 4.740 0.009 0.000 0.276 545 N C -0.826 174.864 175.510 0.299 0.000 1.261 545 N CA -1.084 52.014 53.050 0.080 0.000 0.790 545 N CB 1.249 39.891 38.487 0.259 0.000 1.554 545 N HN 0.056 nan 8.380 nan 0.000 0.481 546 I N 0.667 121.460 120.570 0.370 0.000 2.355 546 I HA 0.377 4.552 4.170 0.009 0.000 0.288 546 I C -0.618 175.655 176.117 0.260 0.000 0.999 546 I CA -0.573 60.902 61.300 0.292 0.000 1.163 546 I CB 1.571 39.726 38.000 0.258 0.000 1.316 546 I HN 0.522 nan 8.210 nan 0.000 0.454 547 T N 4.913 119.611 114.554 0.240 0.000 2.824 547 T HA 0.366 4.721 4.350 0.009 0.000 0.282 547 T C -1.021 173.776 174.700 0.162 0.000 0.993 547 T CA -0.553 61.648 62.100 0.168 0.000 0.967 547 T CB 1.390 70.309 68.868 0.085 0.000 0.960 547 T HN 0.296 nan 8.240 nan 0.000 0.441 548 Y N 2.669 122.906 120.300 -0.106 0.000 2.341 548 Y HA 0.569 5.124 4.550 0.008 0.000 0.337 548 Y C -1.483 174.275 175.900 -0.237 0.000 1.014 548 Y CA -1.240 56.823 58.100 -0.061 0.000 1.111 548 Y CB 0.935 39.362 38.460 -0.055 0.000 1.194 548 Y HN 0.643 nan 8.280 nan 0.000 0.462 549 Y N 4.287 124.303 120.300 -0.473 0.000 2.331 549 Y HA 0.357 4.912 4.550 0.008 0.000 0.334 549 Y C -0.838 174.801 175.900 -0.436 0.000 0.960 549 Y CA -1.041 56.822 58.100 -0.397 0.000 1.130 549 Y CB 1.635 39.862 38.460 -0.389 0.000 1.164 549 Y HN 0.529 nan 8.280 nan 0.000 0.458 550 D N 1.042 121.377 120.400 -0.108 0.000 2.542 550 D HA 0.163 4.808 4.640 0.009 0.000 0.252 550 D C 0.272 176.609 176.300 0.061 0.000 1.222 550 D CA -0.519 53.464 54.000 -0.028 0.000 0.895 550 D CB 1.450 42.268 40.800 0.029 0.000 1.207 550 D HN 0.447 nan 8.370 nan 0.000 0.558 551 S N 2.648 118.411 115.700 0.104 0.000 2.595 551 S HA -0.087 4.388 4.470 0.009 0.000 0.235 551 S C 1.344 175.850 174.600 -0.155 0.000 0.974 551 S CA 0.135 58.295 58.200 -0.068 0.000 0.942 551 S CB -0.085 62.845 63.200 -0.449 0.000 0.766 551 S HN 0.509 nan 8.310 nan 0.000 0.536 552 M N 0.758 120.323 119.600 -0.059 0.000 2.313 552 M HA 0.407 4.892 4.480 0.009 0.000 0.273 552 M C 1.295 177.576 176.300 -0.031 0.000 1.049 552 M CA 0.613 55.886 55.300 -0.046 0.000 1.004 552 M CB 0.293 32.888 32.600 -0.009 0.000 1.461 552 M HN 0.435 nan 8.290 nan 0.000 0.514 553 G N -0.431 108.358 108.800 -0.019 0.000 2.176 553 G HA2 -0.203 3.763 3.960 0.009 0.000 0.253 553 G HA3 -0.203 3.763 3.960 0.009 0.000 0.253 553 G C 0.532 175.431 174.900 -0.001 0.000 0.979 553 G CA -0.101 44.993 45.100 -0.009 0.000 0.641 553 G HN 0.822 nan 8.290 nan 0.000 0.530 554 G N -0.206 108.591 108.800 -0.004 0.000 2.432 554 G HA2 0.504 4.469 3.960 0.009 0.000 0.239 554 G HA3 0.504 4.469 3.960 0.009 0.000 0.239 554 G C -0.127 174.809 174.900 0.060 0.000 1.291 554 G CA -0.078 45.017 45.100 -0.008 0.000 0.863 554 G HN 0.601 nan 8.290 nan 0.000 0.560 555 I N 1.800 122.366 120.570 -0.007 0.000 2.354 555 I HA 0.224 4.399 4.170 0.009 0.000 0.292 555 I C 0.371 176.374 176.117 -0.190 0.000 0.989 555 I CA -0.502 60.773 61.300 -0.042 0.000 1.188 555 I CB 1.907 39.879 38.000 -0.046 0.000 1.342 555 I HN 0.363 nan 8.210 nan 0.000 0.457 556 N N 4.577 123.001 118.700 -0.461 0.000 2.541 556 N HA 0.035 4.780 4.740 0.009 0.000 0.297 556 N C 0.814 176.029 175.510 -0.492 0.000 1.503 556 N CA -0.102 52.536 53.050 -0.687 0.000 0.919 556 N CB -0.073 37.552 38.487 -1.436 0.000 1.305 556 N HN 0.577 nan 8.380 nan 0.000 0.501 557 N N 0.277 118.825 118.700 -0.254 0.000 2.375 557 N HA -0.278 4.467 4.740 0.009 0.000 0.205 557 N C 1.035 176.471 175.510 -0.123 0.000 0.961 557 N CA 1.543 54.507 53.050 -0.142 0.000 0.947 557 N CB -0.107 38.320 38.487 -0.100 0.000 1.007 557 N HN 0.495 nan 8.380 nan 0.000 0.509 558 E N -0.640 119.470 120.200 -0.151 0.000 2.372 558 E HA 0.234 4.589 4.350 0.009 0.000 0.201 558 E C 1.492 178.075 176.600 -0.028 0.000 0.938 558 E CA 0.488 56.840 56.400 -0.080 0.000 0.944 558 E CB 0.091 29.748 29.700 -0.071 0.000 0.937 558 E HN 0.378 nan 8.360 nan 0.000 0.495 559 A N 0.556 123.330 122.820 -0.077 0.000 2.066 559 A HA -0.102 4.223 4.320 0.009 0.000 0.218 559 A C 2.369 180.031 177.584 0.130 0.000 1.157 559 A CA 0.970 53.065 52.037 0.096 0.000 0.670 559 A CB -0.708 18.209 19.000 -0.138 0.000 0.804 559 A HN 0.424 nan 8.150 nan 0.000 0.453 560 C N -0.772 118.554 119.300 0.042 0.000 2.453 560 C HA -0.049 4.416 4.460 0.009 0.000 0.277 560 C C 2.801 177.841 174.990 0.085 0.000 1.262 560 C CA 0.896 59.965 59.018 0.085 0.000 1.718 560 C CB -1.213 26.564 27.740 0.062 0.000 2.031 560 C HN 0.623 nan 8.230 nan 0.000 0.480 561 R N 0.818 121.346 120.500 0.047 0.000 2.091 561 R HA -0.099 4.246 4.340 0.009 0.000 0.238 561 R C 2.012 178.343 176.300 0.051 0.000 1.136 561 R CA 1.427 57.548 56.100 0.036 0.000 0.959 561 R CB -0.489 29.815 30.300 0.008 0.000 0.856 561 R HN 0.536 nan 8.270 nan 0.000 0.437 562 I N 0.650 121.263 120.570 0.071 0.000 2.127 562 I HA -0.310 3.866 4.170 0.009 0.000 0.241 562 I C 2.072 178.249 176.117 0.100 0.000 1.075 562 I CA 1.135 62.471 61.300 0.059 0.000 1.334 562 I CB -0.264 37.763 38.000 0.044 0.000 1.040 562 I HN 0.093 nan 8.210 nan 0.000 0.405 563 L N -0.217 121.104 121.223 0.164 0.000 2.046 563 L HA -0.196 4.150 4.340 0.009 0.000 0.208 563 L C 2.295 179.259 176.870 0.157 0.000 1.077 563 L CA 1.576 56.526 54.840 0.184 0.000 0.747 563 L CB -1.137 41.029 42.059 0.177 0.000 0.896 563 L HN 0.216 nan 8.230 nan 0.000 0.432 564 L N -0.736 120.544 121.223 0.095 0.000 2.042 564 L HA -0.235 4.110 4.340 0.009 0.000 0.210 564 L C 2.558 179.441 176.870 0.023 0.000 1.076 564 L CA 1.658 56.521 54.840 0.039 0.000 0.749 564 L CB -0.637 41.449 42.059 0.044 0.000 0.893 564 L HN 0.317 nan 8.230 nan 0.000 0.432 565 Q N -1.873 117.946 119.800 0.031 0.000 2.124 565 Q HA -0.271 4.074 4.340 0.009 0.000 0.202 565 Q C 2.137 178.110 176.000 -0.045 0.000 0.977 565 Q CA 1.974 57.772 55.803 -0.008 0.000 0.850 565 Q CB -0.533 28.203 28.738 -0.004 0.000 0.901 565 Q HN 0.667 nan 8.270 nan 0.000 0.429 566 Y N -0.033 120.220 120.300 -0.077 0.000 2.145 566 Y HA -0.204 4.352 4.550 0.009 0.000 0.286 566 Y C 1.509 177.339 175.900 -0.117 0.000 1.145 566 Y CA 1.702 59.759 58.100 -0.071 0.000 1.148 566 Y CB -0.207 38.282 38.460 0.048 0.000 0.981 566 Y HN 0.124 nan 8.280 nan 0.000 0.507 567 L N 0.178 121.280 121.223 -0.200 0.000 2.046 567 L HA -0.248 4.097 4.340 0.009 0.000 0.208 567 L C 2.489 179.170 176.870 -0.315 0.000 1.077 567 L CA 1.839 56.465 54.840 -0.358 0.000 0.747 567 L CB -0.550 41.228 42.059 -0.468 0.000 0.896 567 L HN 0.142 nan 8.230 nan 0.000 0.432 568 K N -0.364 119.932 120.400 -0.173 0.000 2.057 568 K HA -0.219 4.106 4.320 0.009 0.000 0.207 568 K C 2.208 178.679 176.600 -0.214 0.000 1.049 568 K CA 1.429 57.676 56.287 -0.067 0.000 0.931 568 K CB -0.084 32.403 32.500 -0.020 0.000 0.714 568 K HN 0.315 nan 8.250 nan 0.000 0.440 569 Q N 0.064 119.605 119.800 -0.432 0.000 2.172 569 Q HA -0.169 4.176 4.340 0.009 0.000 0.200 569 Q C 1.890 177.420 176.000 -0.782 0.000 0.964 569 Q CA 1.271 56.639 55.803 -0.725 0.000 0.855 569 Q CB 0.175 28.196 28.738 -1.196 0.000 0.918 569 Q HN 0.205 nan 8.270 nan 0.000 0.444 570 E N -0.206 119.580 120.200 -0.690 0.000 2.112 570 E HA -0.118 4.237 4.350 0.009 0.000 0.190 570 E C 1.908 178.512 176.600 0.007 0.000 0.979 570 E CA 1.227 57.447 56.400 -0.299 0.000 0.814 570 E CB -0.214 29.169 29.700 -0.528 0.000 0.762 570 E HN 0.127 nan 8.360 nan 0.000 0.460 571 S N -0.498 115.221 115.700 0.032 0.000 2.356 571 S HA -0.126 4.349 4.470 0.009 0.000 0.223 571 S C 1.927 176.506 174.600 -0.034 0.000 1.032 571 S CA 1.403 59.600 58.200 -0.006 0.000 1.005 571 S CB -0.378 62.760 63.200 -0.104 0.000 0.867 571 S HN 0.381 nan 8.310 nan 0.000 0.449 572 I N 1.142 121.680 120.570 -0.053 0.000 2.142 572 I HA -0.169 4.007 4.170 0.009 0.000 0.240 572 I C 2.420 178.539 176.117 0.003 0.000 1.078 572 I CA 1.847 63.126 61.300 -0.036 0.000 1.343 572 I CB -0.487 37.481 38.000 -0.053 0.000 1.046 572 I HN 0.358 nan 8.210 nan 0.000 0.405 573 D N 0.729 121.144 120.400 0.024 0.000 2.097 573 D HA -0.176 4.469 4.640 0.009 0.000 0.195 573 D C 2.096 178.453 176.300 0.095 0.000 0.989 573 D CA 1.427 55.485 54.000 0.097 0.000 0.827 573 D CB 0.216 41.149 40.800 0.222 0.000 0.966 573 D HN 0.048 nan 8.370 nan 0.000 0.456 574 K N -0.630 119.832 120.400 0.104 0.000 2.308 574 K HA 0.111 4.436 4.320 0.009 0.000 0.197 574 K C 1.443 178.089 176.600 0.077 0.000 1.049 574 K CA 0.417 56.769 56.287 0.107 0.000 0.991 574 K CB 0.462 33.050 32.500 0.147 0.000 0.836 574 K HN 0.073 nan 8.250 nan 0.000 0.500 575 K N 0.365 120.794 120.400 0.049 0.000 2.380 575 K HA 0.206 4.531 4.320 0.009 0.000 0.198 575 K C 0.310 176.902 176.600 -0.013 0.000 1.070 575 K CA -0.061 56.228 56.287 0.002 0.000 1.040 575 K CB 0.767 33.226 32.500 -0.069 0.000 0.903 575 K HN 0.034 nan 8.250 nan 0.000 0.549 576 R N 0.690 121.187 120.500 -0.005 0.000 3.954 576 R HA -0.192 4.153 4.340 0.009 0.000 0.422 576 R C -0.111 176.176 176.300 -0.023 0.000 1.091 576 R CA 1.677 57.773 56.100 -0.007 0.000 1.168 576 R CB -1.643 28.657 30.300 -0.000 0.000 1.752 576 R HN 0.400 nan 8.270 nan 0.000 0.547 577 K N 0.302 120.677 120.400 -0.042 0.000 2.340 577 K HA 0.509 4.835 4.320 0.009 0.000 0.244 577 K C -0.798 175.768 176.600 -0.056 0.000 0.973 577 K CA -1.031 55.225 56.287 -0.050 0.000 0.828 577 K CB 2.068 34.532 32.500 -0.060 0.000 1.226 577 K HN 0.029 nan 8.250 nan 0.000 0.437 578 E N 1.565 121.738 120.200 -0.046 0.000 2.316 578 E HA 0.075 4.430 4.350 0.009 0.000 0.275 578 E C -1.152 175.436 176.600 -0.021 0.000 1.029 578 E CA -0.722 55.659 56.400 -0.032 0.000 0.871 578 E CB 0.468 30.145 29.700 -0.038 0.000 1.022 578 E HN 0.453 nan 8.360 nan 0.000 0.418 579 F N 4.433 124.286 119.950 -0.162 0.000 2.543 579 F HA 0.080 4.612 4.527 0.009 0.000 0.375 579 F C 0.276 175.999 175.800 -0.129 0.000 1.075 579 F CA -0.341 57.547 58.000 -0.186 0.000 1.225 579 F CB 0.471 39.370 39.000 -0.168 0.000 1.099 579 F HN 0.402 nan 8.300 nan 0.000 0.561 580 D N 3.635 123.579 120.400 -0.760 0.000 2.345 580 D HA 0.081 4.726 4.640 0.009 0.000 0.247 580 D C 0.500 176.239 176.300 -0.935 0.000 1.108 580 D CA 0.261 53.894 54.000 -0.612 0.000 0.894 580 D CB 1.777 42.385 40.800 -0.321 0.000 1.203 580 D HN 0.744 nan 8.370 nan 0.000 0.430 581 T N 1.886 116.177 114.554 -0.438 0.000 2.958 581 T HA 0.066 4.421 4.350 0.009 0.000 0.256 581 T C 0.139 174.860 174.700 0.035 0.000 0.983 581 T CA -0.293 61.625 62.100 -0.304 0.000 0.924 581 T CB -0.011 68.741 68.868 -0.193 0.000 1.136 581 T HN 0.256 nan 8.240 nan 0.000 0.506 582 N N 1.588 120.309 118.700 0.034 0.000 2.412 582 N HA 0.362 5.107 4.740 0.009 0.000 0.258 582 N C 1.334 176.945 175.510 0.168 0.000 1.236 582 N CA 1.687 54.788 53.050 0.084 0.000 0.882 582 N CB 0.413 38.919 38.487 0.032 0.000 1.066 582 N HN 0.477 nan 8.380 nan 0.000 0.465 583 G N 0.619 109.495 108.800 0.126 0.000 2.241 583 G HA2 -0.272 3.693 3.960 0.009 0.000 0.244 583 G HA3 -0.272 3.693 3.960 0.009 0.000 0.244 583 G C -0.195 174.748 174.900 0.072 0.000 0.998 583 G CA -0.287 44.856 45.100 0.073 0.000 0.621 583 G HN 0.530 nan 8.290 nan 0.000 0.519 584 W N 1.583 122.899 121.300 0.027 0.000 2.181 584 W HA 0.619 5.284 4.660 0.009 0.000 0.335 584 W C 0.869 177.396 176.519 0.014 0.000 1.310 584 W CA 0.435 57.814 57.345 0.056 0.000 1.226 584 W CB 0.440 29.952 29.460 0.086 0.000 1.155 584 W HN 0.314 nan 8.180 nan 0.000 0.565 585 Q N 1.315 121.238 119.800 0.205 0.000 2.484 585 Q HA 0.665 5.010 4.340 0.009 0.000 0.285 585 Q C -1.305 174.659 176.000 -0.060 0.000 1.097 585 Q CA -1.078 54.710 55.803 -0.025 0.000 0.802 585 Q CB 2.265 30.883 28.738 -0.201 0.000 1.444 585 Q HN 0.313 nan 8.270 nan 0.000 0.429 586 L N 1.973 123.009 121.223 -0.312 0.000 2.372 586 L HA 0.576 4.921 4.340 0.009 0.000 0.274 586 L C -1.321 175.313 176.870 -0.394 0.000 0.988 586 L CA -0.351 54.377 54.840 -0.186 0.000 0.833 586 L CB 0.780 42.794 42.059 -0.075 0.000 1.236 586 L HN 0.481 nan 8.230 nan 0.000 0.410 587 F N 0.619 120.576 119.950 0.012 0.000 2.522 587 F HA 0.519 5.051 4.527 0.008 0.000 0.324 587 F C 0.437 176.209 175.800 -0.047 0.000 1.077 587 F CA -0.582 57.396 58.000 -0.037 0.000 0.944 587 F CB 2.397 41.352 39.000 -0.075 0.000 1.175 587 F HN 0.242 nan 8.300 nan 0.000 0.468 588 S N 2.581 118.364 115.700 0.138 0.000 2.659 588 S HA 0.296 4.771 4.470 0.009 0.000 0.312 588 S C -0.747 173.862 174.600 0.014 0.000 1.114 588 S CA -0.952 57.296 58.200 0.080 0.000 1.063 588 S CB 0.797 64.024 63.200 0.046 0.000 0.996 588 S HN 0.294 nan 8.310 nan 0.000 0.478 589 K N 3.083 123.410 120.400 -0.122 0.000 2.447 589 K HA 0.127 4.452 4.320 0.009 0.000 0.281 589 K C 0.220 176.768 176.600 -0.086 0.000 1.031 589 K CA 0.147 56.325 56.287 -0.182 0.000 1.019 589 K CB 0.423 32.689 32.500 -0.390 0.000 0.918 589 K HN 0.506 nan 8.250 nan 0.000 0.476 590 K N 0.631 120.996 120.400 -0.058 0.000 2.168 590 K HA -0.012 4.313 4.320 0.009 0.000 0.258 590 K C 1.515 178.095 176.600 -0.033 0.000 1.010 590 K CA 0.024 56.292 56.287 -0.031 0.000 0.929 590 K CB 0.706 33.195 32.500 -0.017 0.000 0.998 590 K HN 0.639 nan 8.250 nan 0.000 0.479 591 S N 1.353 117.043 115.700 -0.018 0.000 2.400 591 S HA -0.194 4.281 4.470 0.009 0.000 0.232 591 S C 1.306 175.904 174.600 -0.003 0.000 1.025 591 S CA 1.191 59.385 58.200 -0.010 0.000 0.993 591 S CB -0.100 63.096 63.200 -0.006 0.000 0.808 591 S HN 0.716 nan 8.310 nan 0.000 0.478 592 Q N 1.146 120.942 119.800 -0.006 0.000 2.228 592 Q HA 0.170 4.515 4.340 0.009 0.000 0.211 592 Q C 0.868 176.864 176.000 -0.007 0.000 0.890 592 Q CA 0.502 56.305 55.803 -0.000 0.000 0.953 592 Q CB -0.325 28.413 28.738 0.001 0.000 1.053 592 Q HN 1.006 nan 8.270 nan 0.000 0.471 593 E N 0.306 120.495 120.200 -0.019 0.000 2.633 593 E HA 0.194 4.549 4.350 0.009 0.000 0.222 593 E C 0.543 177.119 176.600 -0.041 0.000 0.899 593 E CA -0.225 56.154 56.400 -0.034 0.000 1.292 593 E CB 0.152 29.819 29.700 -0.054 0.000 1.257 593 E HN 0.373 nan 8.360 nan 0.000 0.626 594 I N -0.724 119.825 120.570 -0.036 0.000 2.740 594 I HA 0.628 4.803 4.170 0.009 0.000 0.303 594 I C -2.835 173.332 176.117 0.083 0.000 1.044 594 I CA -3.162 58.131 61.300 -0.012 0.000 1.064 594 I CB 2.023 39.951 38.000 -0.120 0.000 1.249 594 I HN -0.292 nan 8.210 nan 0.000 0.433 595 P HA 0.204 nan 4.420 nan 0.000 0.280 595 P C -1.272 176.204 177.300 0.294 0.000 1.244 595 P CA -0.102 63.145 63.100 0.246 0.000 0.784 595 P CB 0.961 32.829 31.700 0.280 0.000 0.913 596 Q N 1.497 121.366 119.800 0.115 0.000 2.212 596 Q HA 0.263 4.608 4.340 0.009 0.000 0.238 596 Q C 0.350 176.184 176.000 -0.277 0.000 0.955 596 Q CA -0.685 55.050 55.803 -0.114 0.000 0.906 596 Q CB 0.936 29.643 28.738 -0.051 0.000 1.215 596 Q HN 0.481 nan 8.270 nan 0.000 0.478 597 Q N 0.668 120.140 119.800 -0.547 0.000 2.421 597 Q HA 0.090 4.435 4.340 0.009 0.000 0.255 597 Q C 0.549 176.523 176.000 -0.044 0.000 1.013 597 Q CA 0.463 56.084 55.803 -0.304 0.000 0.895 597 Q CB 0.608 29.185 28.738 -0.268 0.000 1.271 597 Q HN 0.434 nan 8.270 nan 0.000 0.460 598 M N 0.973 120.606 119.600 0.055 0.000 2.347 598 M HA 0.179 4.664 4.480 0.009 0.000 0.324 598 M C -0.592 175.741 176.300 0.056 0.000 1.028 598 M CA -0.012 55.321 55.300 0.055 0.000 0.988 598 M CB -0.518 32.127 32.600 0.074 0.000 1.528 598 M HN 0.547 nan 8.290 nan 0.000 0.550 599 N N -0.542 118.196 118.700 0.063 0.000 2.831 599 N HA 0.524 5.269 4.740 0.009 0.000 0.276 599 N C 0.375 175.919 175.510 0.057 0.000 1.416 599 N CA -0.515 52.577 53.050 0.071 0.000 0.799 599 N CB 0.348 38.892 38.487 0.095 0.000 1.554 599 N HN -0.048 nan 8.380 nan 0.000 0.541 600 G N -1.683 107.165 108.800 0.081 0.000 3.609 600 G HA2 0.295 4.260 3.960 0.009 0.000 0.280 600 G HA3 0.295 4.260 3.960 0.009 0.000 0.280 600 G C -0.323 174.590 174.900 0.022 0.000 1.155 600 G CA -0.297 44.838 45.100 0.058 0.000 0.876 600 G HN 0.463 nan 8.290 nan 0.000 0.535 601 S N -0.733 114.985 115.700 0.031 0.000 2.661 601 S HA 0.095 4.570 4.470 0.009 0.000 0.275 601 S C 0.784 175.407 174.600 0.039 0.000 1.075 601 S CA -0.262 57.967 58.200 0.047 0.000 1.251 601 S CB 0.509 63.879 63.200 0.283 0.000 1.167 601 S HN 0.224 nan 8.310 nan 0.000 0.648 602 D N 2.048 122.504 120.400 0.093 0.000 2.349 602 D HA 0.364 5.009 4.640 0.009 0.000 0.214 602 D C 1.758 178.204 176.300 0.243 0.000 1.063 602 D CA 0.305 54.418 54.000 0.189 0.000 0.847 602 D CB 0.339 41.326 40.800 0.311 0.000 0.933 602 D HN 0.337 nan 8.370 nan 0.000 0.513 603 A N 0.906 123.803 122.820 0.127 0.000 1.971 603 A HA -0.190 4.136 4.320 0.009 0.000 0.222 603 A C 2.277 179.969 177.584 0.181 0.000 1.182 603 A CA 2.240 54.371 52.037 0.157 0.000 0.649 603 A CB -0.953 18.110 19.000 0.106 0.000 0.818 603 A HN 0.329 nan 8.150 nan 0.000 0.458 604 G N -1.311 107.555 108.800 0.110 0.000 2.404 604 G HA2 -0.144 3.821 3.960 0.009 0.000 0.215 604 G HA3 -0.144 3.821 3.960 0.009 0.000 0.215 604 G C 1.503 176.278 174.900 -0.209 0.000 1.174 604 G CA 1.150 46.157 45.100 -0.155 0.000 0.780 604 G HN 0.343 nan 8.290 nan 0.000 0.537 605 M N 0.159 119.667 119.600 -0.154 0.000 2.082 605 M HA 0.013 4.498 4.480 0.009 0.000 0.258 605 M C 2.390 178.457 176.300 -0.389 0.000 1.069 605 M CA 1.059 56.185 55.300 -0.290 0.000 1.102 605 M CB -1.435 31.032 32.600 -0.221 0.000 1.336 605 M HN 0.231 nan 8.290 nan 0.000 0.404 606 F N 0.595 120.365 119.950 -0.300 0.000 2.102 606 F HA -0.156 4.376 4.527 0.008 0.000 0.298 606 F C 2.655 178.080 175.800 -0.625 0.000 1.105 606 F CA 1.582 59.262 58.000 -0.534 0.000 1.239 606 F CB -1.079 37.669 39.000 -0.420 0.000 0.991 606 F HN 0.188 nan 8.300 nan 0.000 0.474 607 A N -0.527 122.243 122.820 -0.082 0.000 1.873 607 A HA -0.272 4.053 4.320 0.009 0.000 0.218 607 A C 2.354 179.872 177.584 -0.111 0.000 1.193 607 A CA 2.142 54.175 52.037 -0.006 0.000 0.629 607 A CB -1.575 17.425 19.000 0.000 0.000 0.826 607 A HN 0.511 nan 8.150 nan 0.000 0.447 608 C N -0.570 118.567 119.300 -0.272 0.000 2.413 608 C HA -0.072 4.393 4.460 0.009 0.000 0.276 608 C C 2.740 177.570 174.990 -0.265 0.000 1.236 608 C CA 1.312 60.112 59.018 -0.364 0.000 1.735 608 C CB -0.825 26.406 27.740 -0.849 0.000 2.031 608 C HN 0.529 nan 8.230 nan 0.000 0.474 609 K N 0.002 120.149 120.400 -0.421 0.000 2.155 609 K HA -0.025 4.300 4.320 0.009 0.000 0.203 609 K C 1.680 178.320 176.600 0.066 0.000 1.052 609 K CA 1.284 57.319 56.287 -0.420 0.000 0.948 609 K CB -0.687 31.147 32.500 -1.109 0.000 0.728 609 K HN 0.559 nan 8.250 nan 0.000 0.448 610 Y N 1.440 121.837 120.300 0.162 0.000 2.128 610 Y HA -0.173 4.381 4.550 0.008 0.000 0.284 610 Y C 2.550 178.392 175.900 -0.098 0.000 1.154 610 Y CA 0.878 59.005 58.100 0.045 0.000 1.149 610 Y CB -1.208 37.166 38.460 -0.144 0.000 0.976 610 Y HN 0.056 nan 8.280 nan 0.000 0.505 611 A N -0.079 122.781 122.820 0.066 0.000 1.933 611 A HA -0.239 4.086 4.320 0.009 0.000 0.218 611 A C 2.043 179.646 177.584 0.032 0.000 1.175 611 A CA 1.959 54.000 52.037 0.007 0.000 0.628 611 A CB -0.938 18.077 19.000 0.024 0.000 0.814 611 A HN 0.464 nan 8.150 nan 0.000 0.444 612 D N -0.324 120.123 120.400 0.078 0.000 2.087 612 D HA -0.170 4.475 4.640 0.009 0.000 0.192 612 D C 1.925 178.250 176.300 0.042 0.000 0.993 612 D CA 1.938 55.970 54.000 0.054 0.000 0.828 612 D CB -0.692 40.144 40.800 0.061 0.000 0.968 612 D HN 0.386 nan 8.370 nan 0.000 0.448 613 C N -0.033 119.322 119.300 0.092 0.000 2.413 613 C HA -0.099 4.366 4.460 0.009 0.000 0.276 613 C C 2.946 177.961 174.990 0.042 0.000 1.236 613 C CA 0.534 59.609 59.018 0.095 0.000 1.735 613 C CB -1.206 26.631 27.740 0.163 0.000 2.031 613 C HN 0.435 nan 8.230 nan 0.000 0.474 614 I N 1.433 122.011 120.570 0.014 0.000 2.208 614 I HA -0.206 3.969 4.170 0.009 0.000 0.245 614 I C 2.603 178.720 176.117 0.001 0.000 1.097 614 I CA 2.199 63.493 61.300 -0.011 0.000 1.363 614 I CB -0.580 37.378 38.000 -0.070 0.000 1.051 614 I HN 0.502 nan 8.210 nan 0.000 0.413 615 T N -2.406 112.146 114.554 -0.004 0.000 3.085 615 T HA -0.092 4.263 4.350 0.009 0.000 0.263 615 T C 1.632 176.330 174.700 -0.004 0.000 1.127 615 T CA 0.630 62.727 62.100 -0.006 0.000 1.103 615 T CB -0.154 68.697 68.868 -0.027 0.000 0.921 615 T HN 0.235 nan 8.240 nan 0.000 0.510 616 K N 0.380 120.781 120.400 0.002 0.000 2.358 616 K HA 0.091 4.416 4.320 0.009 0.000 0.197 616 K C 0.014 176.619 176.600 0.008 0.000 1.025 616 K CA 0.118 56.407 56.287 0.003 0.000 1.104 616 K CB 0.266 32.770 32.500 0.007 0.000 0.855 616 K HN 0.025 nan 8.250 nan 0.000 0.531 617 D N 0.531 120.937 120.400 0.010 0.000 3.059 617 D HA -0.196 4.449 4.640 0.009 0.000 0.220 617 D C -0.624 175.681 176.300 0.008 0.000 1.169 617 D CA 1.057 55.063 54.000 0.010 0.000 0.902 617 D CB -0.564 40.242 40.800 0.009 0.000 1.116 617 D HN 0.304 nan 8.370 nan 0.000 0.417 618 R N 0.552 121.059 120.500 0.013 0.000 2.428 618 R HA 0.431 4.777 4.340 0.009 0.000 0.294 618 R C -2.087 174.225 176.300 0.021 0.000 1.000 618 R CA -1.368 54.740 56.100 0.014 0.000 0.960 618 R CB 1.277 31.587 30.300 0.018 0.000 1.076 618 R HN -0.021 nan 8.270 nan 0.000 0.475 619 P HA 0.065 nan 4.420 nan 0.000 0.271 619 P C -0.270 177.037 177.300 0.011 0.000 1.218 619 P CA -0.069 63.034 63.100 0.005 0.000 0.780 619 P CB 0.648 32.344 31.700 -0.006 0.000 0.901 620 I N 2.934 123.496 120.570 -0.013 0.000 2.573 620 I HA -0.045 4.130 4.170 0.009 0.000 0.295 620 I C 0.342 176.375 176.117 -0.140 0.000 1.141 620 I CA 0.677 61.920 61.300 -0.095 0.000 1.364 620 I CB -0.995 36.928 38.000 -0.129 0.000 1.447 620 I HN 0.159 nan 8.210 nan 0.000 0.571 621 N N 8.038 126.710 118.700 -0.046 0.000 2.904 621 N HA 0.402 5.147 4.740 0.009 0.000 0.257 621 N C -0.945 174.673 175.510 0.180 0.000 1.363 621 N CA -0.406 52.657 53.050 0.021 0.000 0.856 621 N CB 0.561 39.075 38.487 0.045 0.000 1.166 621 N HN 0.416 nan 8.380 nan 0.000 0.499 622 F N -1.813 118.252 119.950 0.191 0.000 2.685 622 F HA 0.847 5.379 4.527 0.008 0.000 0.315 622 F C 0.079 176.063 175.800 0.306 0.000 1.126 622 F CA -1.029 57.065 58.000 0.157 0.000 0.950 622 F CB 0.904 40.018 39.000 0.190 0.000 1.360 622 F HN 0.005 nan 8.300 nan 0.000 0.469 623 T N -2.379 112.652 114.554 0.795 0.000 2.626 623 T HA 0.320 4.675 4.350 0.009 0.000 0.279 623 T C 0.519 175.493 174.700 0.456 0.000 0.983 623 T CA 0.048 62.469 62.100 0.535 0.000 1.059 623 T CB 1.380 70.444 68.868 0.326 0.000 1.396 623 T HN 0.834 nan 8.240 nan 0.000 0.519 624 Q N 0.138 120.156 119.800 0.364 0.000 2.084 624 Q HA -0.103 4.242 4.340 0.009 0.000 0.202 624 Q C 2.287 178.313 176.000 0.043 0.000 0.978 624 Q CA 2.087 58.052 55.803 0.270 0.000 0.844 624 Q CB -0.775 28.114 28.738 0.252 0.000 0.898 624 Q HN 0.718 nan 8.270 nan 0.000 0.426 625 Q N -0.981 118.787 119.800 -0.053 0.000 2.325 625 Q HA -0.201 4.145 4.340 0.009 0.000 0.211 625 Q C 0.827 176.560 176.000 -0.445 0.000 0.988 625 Q CA 1.865 57.518 55.803 -0.251 0.000 0.887 625 Q CB -0.087 28.444 28.738 -0.344 0.000 0.915 625 Q HN 0.677 nan 8.270 nan 0.000 0.440 626 H N -2.295 116.603 119.070 -0.287 0.000 2.575 626 H HA 0.137 4.698 4.556 0.008 0.000 0.267 626 H C 1.181 176.024 175.328 -0.809 0.000 0.966 626 H CA 0.233 55.870 56.048 -0.686 0.000 1.165 626 H CB 0.425 29.566 29.762 -1.034 0.000 1.433 626 H HN 0.179 nan 8.280 nan 0.000 0.544 627 M N 0.397 119.801 119.600 -0.326 0.000 2.200 627 M HA 0.011 4.496 4.480 0.009 0.000 0.265 627 M C -0.812 175.409 176.300 -0.131 0.000 1.066 627 M CA 0.809 55.980 55.300 -0.215 0.000 1.127 627 M CB -1.510 31.027 32.600 -0.105 0.000 1.379 627 M HN 0.163 nan 8.290 nan 0.000 0.420 628 P HA -0.195 nan 4.420 nan 0.000 0.215 628 P C 1.664 178.940 177.300 -0.038 0.000 1.157 628 P CA 1.293 64.368 63.100 -0.042 0.000 0.868 628 P CB -0.467 31.218 31.700 -0.027 0.000 0.788 629 Y N -0.469 119.703 120.300 -0.213 0.000 2.165 629 Y HA -0.246 4.310 4.550 0.009 0.000 0.286 629 Y C 1.968 177.806 175.900 -0.103 0.000 1.155 629 Y CA 1.544 59.520 58.100 -0.208 0.000 1.164 629 Y CB -1.085 37.172 38.460 -0.339 0.000 0.978 629 Y HN -0.198 nan 8.280 nan 0.000 0.513 630 F N 0.557 120.266 119.950 -0.402 0.000 2.146 630 F HA -0.089 4.443 4.527 0.008 0.000 0.298 630 F C 2.508 178.099 175.800 -0.349 0.000 1.096 630 F CA 1.430 59.128 58.000 -0.502 0.000 1.275 630 F CB -1.156 37.569 39.000 -0.460 0.000 1.008 630 F HN 0.000 nan 8.300 nan 0.000 0.480 631 R N 0.456 120.936 120.500 -0.034 0.000 2.094 631 R HA -0.174 4.171 4.340 0.009 0.000 0.239 631 R C 2.253 178.560 176.300 0.012 0.000 1.137 631 R CA 1.593 57.683 56.100 -0.016 0.000 0.943 631 R CB -0.338 29.970 30.300 0.013 0.000 0.850 631 R HN 0.180 nan 8.270 nan 0.000 0.433 632 K N 0.296 120.694 120.400 -0.004 0.000 2.026 632 K HA -0.169 4.157 4.320 0.009 0.000 0.208 632 K C 2.115 178.681 176.600 -0.056 0.000 1.048 632 K CA 1.064 57.353 56.287 0.004 0.000 0.929 632 K CB -0.325 32.181 32.500 0.010 0.000 0.713 632 K HN 0.179 nan 8.250 nan 0.000 0.439 633 R N 0.939 121.333 120.500 -0.177 0.000 2.120 633 R HA -0.037 4.308 4.340 0.009 0.000 0.234 633 R C 2.359 178.669 176.300 0.018 0.000 1.123 633 R CA 1.184 57.188 56.100 -0.159 0.000 0.975 633 R CB -0.147 29.893 30.300 -0.432 0.000 0.866 633 R HN 0.153 nan 8.270 nan 0.000 0.446 634 M N 0.197 119.787 119.600 -0.016 0.000 2.279 634 M HA -0.142 4.343 4.480 0.009 0.000 0.264 634 M C 1.638 177.990 176.300 0.086 0.000 1.062 634 M CA 1.256 56.583 55.300 0.045 0.000 1.099 634 M CB 0.246 32.810 32.600 -0.060 0.000 1.394 634 M HN 0.034 nan 8.290 nan 0.000 0.426 635 V N -0.644 119.298 119.914 0.048 0.000 2.295 635 V HA -0.299 3.826 4.120 0.009 0.000 0.246 635 V C 1.858 177.995 176.094 0.070 0.000 1.049 635 V CA 2.244 64.543 62.300 -0.003 0.000 1.024 635 V CB -1.048 30.682 31.823 -0.155 0.000 0.648 635 V HN 0.795 nan 8.190 nan 0.000 0.447 636 W N 1.139 122.415 121.300 -0.040 0.000 2.358 636 W HA -0.156 4.509 4.660 0.009 0.000 0.303 636 W C 2.427 179.024 176.519 0.131 0.000 1.208 636 W CA 1.969 59.347 57.345 0.056 0.000 1.274 636 W CB -0.083 29.366 29.460 -0.019 0.000 1.138 636 W HN 0.269 nan 8.180 nan 0.000 0.515 637 E N 0.168 120.597 120.200 0.382 0.000 2.058 637 E HA -0.283 4.072 4.350 0.009 0.000 0.194 637 E C 2.102 178.765 176.600 0.105 0.000 0.997 637 E CA 2.051 58.598 56.400 0.244 0.000 0.801 637 E CB -0.551 29.319 29.700 0.283 0.000 0.746 637 E HN 0.376 nan 8.360 nan 0.000 0.450 638 I N 0.722 121.364 120.570 0.121 0.000 2.315 638 I HA -0.253 3.922 4.170 0.009 0.000 0.248 638 I C 2.196 178.297 176.117 -0.027 0.000 1.117 638 I CA 0.832 62.207 61.300 0.124 0.000 1.404 638 I CB -0.074 37.941 38.000 0.024 0.000 1.071 638 I HN 0.108 nan 8.210 nan 0.000 0.419 639 L N -0.448 120.686 121.223 -0.149 0.000 2.093 639 L HA -0.187 4.159 4.340 0.009 0.000 0.208 639 L C 2.150 178.746 176.870 -0.456 0.000 1.085 639 L CA 1.121 55.782 54.840 -0.298 0.000 0.755 639 L CB -0.609 41.250 42.059 -0.332 0.000 0.904 639 L HN 0.355 nan 8.230 nan 0.000 0.435 640 H N -0.176 118.608 119.070 -0.477 0.000 2.551 640 H HA 0.169 4.730 4.556 0.009 0.000 0.271 640 H C 0.464 175.619 175.328 -0.287 0.000 0.984 640 H CA -0.141 55.586 56.048 -0.535 0.000 1.164 640 H CB 0.412 29.494 29.762 -1.133 0.000 1.437 640 H HN 0.146 nan 8.280 nan 0.000 0.550 641 R N 0.937 121.410 120.500 -0.045 0.000 3.591 641 R HA -0.201 4.144 4.340 0.009 0.000 0.268 641 R C -0.051 176.254 176.300 0.009 0.000 1.102 641 R CA 0.690 56.818 56.100 0.047 0.000 0.732 641 R CB -1.191 29.110 30.300 0.002 0.000 1.117 641 R HN 0.247 nan 8.270 nan 0.000 0.472 642 K N 0.989 121.387 120.400 -0.004 0.000 2.502 642 K HA 0.313 4.639 4.320 0.009 0.000 0.254 642 K C -0.566 176.106 176.600 0.121 0.000 0.947 642 K CA -0.605 55.708 56.287 0.042 0.000 0.834 642 K CB 0.906 33.437 32.500 0.052 0.000 1.112 642 K HN 0.018 nan 8.250 nan 0.000 0.427 643 L N 5.894 127.158 121.223 0.069 0.000 2.360 643 L HA 0.259 4.604 4.340 0.009 0.000 0.276 643 L C 0.214 177.151 176.870 0.113 0.000 1.121 643 L CA -0.454 54.426 54.840 0.066 0.000 0.845 643 L CB 0.361 42.389 42.059 -0.052 0.000 1.143 643 L HN 0.524 nan 8.230 nan 0.000 0.452 644 L N 0.000 121.311 121.223 0.147 0.000 2.949 644 L HA 0.000 4.345 4.340 0.009 0.000 0.249 644 L CA 0.000 54.916 54.840 0.127 0.000 0.813 644 L CB 0.000 42.132 42.059 0.122 0.000 0.961 644 L HN 0.000 nan 8.230 nan 0.000 0.502