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 2xre_1_B 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 NGSDCGMFAC 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 0.000 176.439 176.600 -0.269 0.000 1.382 419 E CA 0.000 56.261 56.400 -0.231 0.000 0.976 419 E CB 0.000 29.618 29.700 -0.136 0.000 0.812 420 F N 2.545 122.449 119.950 -0.076 0.000 2.379 420 F HA 0.468 4.996 4.527 0.002 0.000 0.332 420 F C -1.672 174.128 175.800 -0.000 0.000 1.096 420 F CA -1.968 56.014 58.000 -0.031 0.000 1.105 420 F CB 0.754 39.687 39.000 -0.111 0.000 1.189 420 F HN 0.242 nan 8.300 nan 0.000 0.515 421 P HA -0.030 nan 4.420 nan 0.000 0.263 421 P C -0.607 176.810 177.300 0.194 0.000 1.195 421 P CA 0.011 63.228 63.100 0.196 0.000 0.762 421 P CB 0.333 32.146 31.700 0.189 0.000 0.799 422 E N 3.071 123.307 120.200 0.061 0.000 2.316 422 E HA 0.153 4.504 4.350 0.002 0.000 0.275 422 E C -0.507 176.070 176.600 -0.037 0.000 1.029 422 E CA -0.569 55.846 56.400 0.024 0.000 0.871 422 E CB 0.400 30.083 29.700 -0.029 0.000 1.022 422 E HN 0.333 nan 8.360 nan 0.000 0.418 423 I N 4.692 125.257 120.570 -0.009 0.000 2.322 423 I HA 0.020 4.191 4.170 0.002 0.000 0.292 423 I C 0.826 176.874 176.117 -0.114 0.000 1.060 423 I CA -0.162 61.045 61.300 -0.155 0.000 1.309 423 I CB 0.968 38.885 38.000 -0.138 0.000 1.415 423 I HN 0.502 nan 8.210 nan 0.000 0.492 424 T N 1.171 115.639 114.554 -0.144 0.000 2.802 424 T HA 0.071 4.422 4.350 0.002 0.000 0.305 424 T C 1.050 175.718 174.700 -0.053 0.000 1.053 424 T CA -0.514 61.536 62.100 -0.083 0.000 1.058 424 T CB 0.892 69.713 68.868 -0.078 0.000 0.988 424 T HN 0.509 nan 8.240 nan 0.000 0.539 425 E N 0.373 120.557 120.200 -0.027 0.000 2.267 425 E HA -0.085 4.266 4.350 0.002 0.000 0.197 425 E C 1.924 178.532 176.600 0.014 0.000 0.998 425 E CA 1.048 57.444 56.400 -0.006 0.000 0.830 425 E CB -0.252 29.445 29.700 -0.005 0.000 0.751 425 E HN 0.781 nan 8.360 nan 0.000 0.491 426 E N -1.055 119.152 120.200 0.012 0.000 2.112 426 E HA -0.034 4.317 4.350 0.002 0.000 0.190 426 E C 1.790 178.442 176.600 0.086 0.000 0.979 426 E CA 0.911 57.338 56.400 0.045 0.000 0.814 426 E CB -0.021 29.704 29.700 0.042 0.000 0.762 426 E HN 0.313 nan 8.360 nan 0.000 0.460 427 M N -0.337 119.288 119.600 0.041 0.000 2.193 427 M HA -0.046 4.435 4.480 0.002 0.000 0.265 427 M C 2.179 178.566 176.300 0.146 0.000 1.071 427 M CA 1.068 56.417 55.300 0.082 0.000 1.140 427 M CB 0.018 32.420 32.600 -0.330 0.000 1.369 427 M HN -0.006 nan 8.290 nan 0.000 0.423 428 E N 0.797 121.030 120.200 0.055 0.000 2.204 428 E HA -0.235 4.116 4.350 0.002 0.000 0.195 428 E C 1.924 178.586 176.600 0.104 0.000 0.990 428 E CA 1.182 57.625 56.400 0.073 0.000 0.821 428 E CB 0.127 29.843 29.700 0.027 0.000 0.750 428 E HN 0.309 nan 8.360 nan 0.000 0.477 429 K N 0.481 120.940 120.400 0.099 0.000 2.103 429 K HA -0.155 4.166 4.320 0.002 0.000 0.204 429 K C 1.782 178.459 176.600 0.128 0.000 1.052 429 K CA 1.410 57.755 56.287 0.096 0.000 0.945 429 K CB 0.109 32.654 32.500 0.075 0.000 0.722 429 K HN 0.098 nan 8.250 nan 0.000 0.443 430 E N 0.487 120.794 120.200 0.179 0.000 2.110 430 E HA -0.177 4.174 4.350 0.002 0.000 0.193 430 E C 1.978 178.687 176.600 0.181 0.000 0.988 430 E CA 1.314 57.828 56.400 0.190 0.000 0.804 430 E CB -0.079 29.805 29.700 0.305 0.000 0.745 430 E HN 0.369 nan 8.360 nan 0.000 0.458 431 I N 1.103 121.818 120.570 0.242 0.000 2.252 431 I HA -0.273 3.898 4.170 0.002 0.000 0.245 431 I C 2.238 178.542 176.117 0.312 0.000 1.102 431 I CA 1.172 62.632 61.300 0.268 0.000 1.385 431 I CB -0.197 37.968 38.000 0.276 0.000 1.064 431 I HN -0.005 nan 8.210 nan 0.000 0.414 432 K N 0.657 121.194 120.400 0.228 0.000 2.063 432 K HA -0.245 4.076 4.320 0.002 0.000 0.208 432 K C 1.949 178.680 176.600 0.220 0.000 1.048 432 K CA 1.901 58.317 56.287 0.216 0.000 0.928 432 K CB -0.334 32.234 32.500 0.113 0.000 0.713 432 K HN 0.197 nan 8.250 nan 0.000 0.442 433 N N 0.957 119.738 118.700 0.135 0.000 2.104 433 N HA -0.157 4.583 4.740 0.002 0.000 0.190 433 N C 1.525 177.047 175.510 0.020 0.000 1.024 433 N CA 1.727 54.819 53.050 0.070 0.000 0.853 433 N CB -0.118 38.392 38.487 0.038 0.000 1.008 433 N HN 0.100 nan 8.380 nan 0.000 0.424 434 V N -2.748 117.135 119.914 -0.051 0.000 3.305 434 V HA 0.127 4.248 4.120 0.002 0.000 0.269 434 V C 0.137 176.018 176.094 -0.354 0.000 1.157 434 V CA 0.674 62.827 62.300 -0.244 0.000 1.157 434 V CB -1.389 30.209 31.823 -0.376 0.000 0.772 434 V HN 0.038 nan 8.190 nan 0.000 0.498 435 F N 2.057 122.003 119.950 -0.006 0.000 2.309 435 F HA 0.830 5.357 4.527 0.001 0.000 0.366 435 F C 0.757 176.557 175.800 -0.000 0.000 1.104 435 F CA 0.248 58.247 58.000 -0.003 0.000 1.179 435 F CB 0.228 39.230 39.000 0.002 0.000 1.437 435 F HN 0.366 nan 8.300 nan 0.000 0.528 436 R N 0.218 120.781 120.500 0.104 0.000 2.734 436 R HA 0.761 5.102 4.340 0.002 0.000 0.271 436 R C -0.986 175.340 176.300 0.044 0.000 1.021 436 R CA -0.506 55.636 56.100 0.071 0.000 0.893 436 R CB 0.012 nan 30.300 nan 0.000 1.244 436 R HN 0.580 nan 8.270 nan 0.000 0.464 437 N N -0.184 118.539 118.700 0.038 0.000 2.422 437 N HA 0.699 5.440 4.740 0.002 0.000 0.264 437 N C 0.683 176.202 175.510 0.014 0.000 1.063 437 N CA 0.350 53.416 53.050 0.028 0.000 0.959 437 N CB 1.354 nan 38.487 nan 0.000 1.087 437 N HN 2.288 nan 8.380 nan 0.000 0.483 438 G N -0.928 107.876 108.800 0.008 0.000 2.402 438 G HA2 0.438 4.399 3.960 0.002 0.000 0.666 438 G HA3 0.438 4.399 3.960 0.002 0.000 0.666 438 G C 0.267 175.161 174.900 -0.010 0.000 1.402 438 G CA 0.351 45.451 45.100 -0.000 0.000 0.920 438 G HN 2.194 nan 8.290 nan 0.000 0.651 439 N N -0.312 118.381 118.700 -0.012 0.000 2.669 439 N HA -0.211 4.530 4.740 0.002 0.000 0.266 439 N C 1.403 176.897 175.510 -0.026 0.000 1.024 439 N CA 2.255 55.293 53.050 -0.019 0.000 0.766 439 N CB -1.035 nan 38.487 nan 0.000 0.898 439 N HN 1.007 nan 8.380 nan 0.000 0.548 440 Q N -1.115 118.674 119.800 -0.018 0.000 2.230 440 Q HA -0.045 4.296 4.340 0.002 0.000 0.202 440 Q C 2.150 178.134 176.000 -0.026 0.000 0.963 440 Q CA 1.702 57.492 55.803 -0.021 0.000 0.866 440 Q CB -0.212 28.523 28.738 -0.006 0.000 0.931 440 Q HN 1.118 nan 8.270 nan 0.000 0.452 441 D N 0.829 121.216 120.400 -0.021 0.000 2.340 441 D HA -0.019 4.622 4.640 0.002 0.000 0.220 441 D C 0.538 176.819 176.300 -0.032 0.000 1.039 441 D CA -0.057 53.930 54.000 -0.021 0.000 0.866 441 D CB -0.026 nan 40.800 nan 0.000 0.913 441 D HN 0.216 nan 8.370 nan 0.000 0.523 442 E N 0.375 120.551 120.200 -0.041 0.000 2.415 442 E HA 0.227 4.578 4.350 0.002 0.000 0.263 442 E C -0.476 176.085 176.600 -0.065 0.000 0.995 442 E CA -0.208 56.162 56.400 -0.050 0.000 0.915 442 E CB 1.154 30.821 29.700 -0.054 0.000 0.951 442 E HN 0.165 nan 8.360 nan 0.000 0.449 443 V N 7.514 127.391 119.914 -0.062 0.000 2.405 443 V HA 0.011 4.132 4.120 0.002 0.000 0.264 443 V C 1.158 177.194 176.094 -0.096 0.000 1.048 443 V CA 0.100 62.357 62.300 -0.071 0.000 0.966 443 V CB 0.726 32.517 31.823 -0.053 0.000 1.015 443 V HN 0.749 nan 8.190 nan 0.000 0.477 444 L N 3.009 124.156 121.223 -0.127 0.000 2.316 444 L HA 0.275 4.616 4.340 0.002 0.000 0.207 444 L C 1.028 177.790 176.870 -0.181 0.000 1.070 444 L CA 0.727 55.470 54.840 -0.162 0.000 0.820 444 L CB 0.371 42.311 42.059 -0.198 0.000 0.992 444 L HN 0.670 nan 8.230 nan 0.000 0.466 445 S N -0.761 114.828 115.700 -0.185 0.000 2.570 445 S HA 0.505 4.976 4.470 0.002 0.000 0.270 445 S C -1.654 172.903 174.600 -0.073 0.000 1.149 445 S CA -0.528 57.567 58.200 -0.174 0.000 0.837 445 S CB 2.163 65.174 63.200 -0.315 0.000 1.124 445 S HN 0.220 nan 8.310 nan 0.000 0.465 446 E N 0.866 121.103 120.200 0.062 0.000 2.522 446 E HA 0.580 4.931 4.350 0.002 0.000 0.315 446 E C -1.478 175.155 176.600 0.054 0.000 0.917 446 E CA -0.309 56.149 56.400 0.096 0.000 0.796 446 E CB 1.160 30.858 29.700 -0.003 0.000 1.323 446 E HN 1.017 nan 8.360 nan 0.000 0.397 447 A N 2.725 125.569 122.820 0.039 0.000 2.569 447 A HA 0.502 4.823 4.320 0.002 0.000 0.292 447 A C -0.911 176.423 177.584 -0.416 0.000 1.032 447 A CA -0.468 51.314 52.037 -0.426 0.000 0.669 447 A CB 0.099 18.588 19.000 -0.853 0.000 1.290 447 A HN 0.944 nan 8.150 nan 0.000 0.422 448 F N 0.671 120.494 119.950 -0.212 0.000 3.004 448 F HA -0.265 4.262 4.527 0.001 0.000 0.264 448 F C 1.406 177.129 175.800 -0.128 0.000 0.979 448 F CA 1.099 58.971 58.000 -0.213 0.000 0.896 448 F CB -1.720 37.073 39.000 -0.344 0.000 0.813 448 F HN 0.825 nan 8.300 nan 0.000 0.804 449 R N -3.050 117.453 120.500 0.005 0.000 4.018 449 R HA -0.247 4.094 4.340 0.002 0.000 0.353 449 R C 0.246 176.578 176.300 0.053 0.000 1.214 449 R CA 1.405 57.514 56.100 0.015 0.000 1.059 449 R CB -1.900 28.404 30.300 0.006 0.000 1.512 449 R HN 0.575 nan 8.270 nan 0.000 0.566 450 L N 0.183 121.470 121.223 0.107 0.000 2.431 450 L HA 0.448 4.789 4.340 0.002 0.000 0.260 450 L C 0.601 177.582 176.870 0.185 0.000 1.098 450 L CA -0.453 54.490 54.840 0.172 0.000 0.800 450 L CB 1.585 43.813 42.059 0.282 0.000 1.210 450 L HN -0.137 nan 8.230 nan 0.000 0.465 451 T N 2.114 116.760 114.554 0.154 0.000 2.937 451 T HA 0.493 4.844 4.350 0.002 0.000 0.297 451 T C -0.623 174.098 174.700 0.035 0.000 0.991 451 T CA -0.335 61.817 62.100 0.087 0.000 0.990 451 T CB 1.274 70.165 68.868 0.037 0.000 0.991 451 T HN 0.154 nan 8.240 nan 0.000 0.440 452 I N 4.516 125.051 120.570 -0.058 0.000 2.330 452 I HA 0.368 4.538 4.170 0.002 0.000 0.289 452 I C 1.146 177.174 176.117 -0.148 0.000 1.001 452 I CA -0.470 60.733 61.300 -0.163 0.000 1.193 452 I CB 1.152 38.901 38.000 -0.419 0.000 1.345 452 I HN 0.743 nan 8.210 nan 0.000 0.461 453 T N 2.862 117.350 114.554 -0.110 0.000 2.937 453 T HA 0.426 4.777 4.350 0.002 0.000 0.283 453 T C 1.212 175.838 174.700 -0.123 0.000 1.012 453 T CA -0.649 61.391 62.100 -0.100 0.000 0.997 453 T CB 1.932 70.765 68.868 -0.058 0.000 1.136 453 T HN 0.567 nan 8.240 nan 0.000 0.551 454 R N 0.076 120.505 120.500 -0.117 0.000 2.105 454 R HA -0.081 4.260 4.340 0.002 0.000 0.239 454 R C 2.401 178.634 176.300 -0.112 0.000 1.135 454 R CA 1.601 57.616 56.100 -0.141 0.000 0.967 454 R CB -0.230 30.003 30.300 -0.111 0.000 0.861 454 R HN 0.691 nan 8.270 nan 0.000 0.442 455 K N -0.074 120.289 120.400 -0.063 0.000 2.155 455 K HA -0.126 4.195 4.320 0.002 0.000 0.203 455 K C 1.211 177.798 176.600 -0.021 0.000 1.052 455 K CA 1.532 57.804 56.287 -0.024 0.000 0.948 455 K CB 0.133 32.631 32.500 -0.003 0.000 0.728 455 K HN 0.147 nan 8.250 nan 0.000 0.448 456 D N 0.931 121.305 120.400 -0.045 0.000 2.097 456 D HA -0.144 4.497 4.640 0.002 0.000 0.197 456 D C 1.870 178.128 176.300 -0.069 0.000 0.984 456 D CA 0.767 54.741 54.000 -0.044 0.000 0.826 456 D CB -0.005 40.755 40.800 -0.065 0.000 0.973 456 D HN 0.141 nan 8.370 nan 0.000 0.460 457 I N 1.497 121.990 120.570 -0.129 0.000 2.315 457 I HA -0.193 3.978 4.170 0.002 0.000 0.248 457 I C 2.218 178.268 176.117 -0.112 0.000 1.117 457 I CA 1.008 62.199 61.300 -0.182 0.000 1.404 457 I CB -0.657 37.153 38.000 -0.317 0.000 1.071 457 I HN 0.088 nan 8.210 nan 0.000 0.419 458 Q N -0.045 119.718 119.800 -0.061 0.000 2.181 458 Q HA -0.206 4.135 4.340 0.002 0.000 0.205 458 Q C 2.027 178.116 176.000 0.148 0.000 0.980 458 Q CA 2.081 57.957 55.803 0.123 0.000 0.862 458 Q CB -0.861 27.941 28.738 0.106 0.000 0.905 458 Q HN 0.652 nan 8.270 nan 0.000 0.429 459 T N -1.769 112.831 114.554 0.076 0.000 3.077 459 T HA -0.046 4.305 4.350 0.002 0.000 0.269 459 T C 1.633 176.365 174.700 0.053 0.000 1.146 459 T CA 0.527 62.677 62.100 0.083 0.000 1.091 459 T CB -0.202 68.714 68.868 0.080 0.000 0.892 459 T HN 0.165 nan 8.240 nan 0.000 0.533 460 L N 0.232 121.499 121.223 0.072 0.000 2.592 460 L HA 0.311 4.652 4.340 0.002 0.000 0.227 460 L C 1.278 178.198 176.870 0.083 0.000 1.127 460 L CA -0.424 54.446 54.840 0.051 0.000 0.884 460 L CB -0.291 41.795 42.059 0.046 0.000 1.065 460 L HN 0.187 nan 8.230 nan 0.000 0.457 461 N N -0.264 118.517 118.700 0.135 0.000 2.371 461 N HA -0.129 4.612 4.740 0.002 0.000 0.243 461 N C 1.162 176.646 175.510 -0.043 0.000 1.287 461 N CA 0.330 53.388 53.050 0.014 0.000 0.911 461 N CB 0.696 39.212 38.487 0.048 0.000 1.142 461 N HN 0.128 nan 8.380 nan 0.000 0.451 462 H N 1.466 120.454 119.070 -0.136 0.000 2.289 462 H HA -0.032 4.525 4.556 0.002 0.000 0.296 462 H C 1.026 176.252 175.328 -0.169 0.000 1.091 462 H CA 1.875 57.838 56.048 -0.142 0.000 1.274 462 H CB -0.133 29.550 29.762 -0.132 0.000 1.364 462 H HN 0.480 nan 8.280 nan 0.000 0.490 463 L N 1.205 122.032 121.223 -0.660 0.000 2.737 463 L HA 0.201 4.542 4.340 0.002 0.000 0.236 463 L C -0.422 176.172 176.870 -0.460 0.000 1.219 463 L CA -0.341 54.087 54.840 -0.687 0.000 1.021 463 L CB -0.293 41.513 42.059 -0.422 0.000 1.291 463 L HN 0.265 nan 8.230 nan 0.000 0.470 464 N N -0.766 117.720 118.700 -0.357 0.000 2.362 464 N HA 0.361 5.102 4.740 0.002 0.000 0.299 464 N C -1.133 174.277 175.510 -0.167 0.000 1.170 464 N CA -0.387 52.620 53.050 -0.072 0.000 0.825 464 N CB 1.411 39.946 38.487 0.080 0.000 1.299 464 N HN 0.016 nan 8.380 nan 0.000 0.502 465 W N 1.269 122.590 121.300 0.034 0.000 2.433 465 W HA 0.338 5.000 4.660 0.003 0.000 0.315 465 W C -0.417 176.134 176.519 0.054 0.000 1.087 465 W CA -0.648 56.739 57.345 0.070 0.000 1.205 465 W CB 0.981 30.516 29.460 0.125 0.000 1.288 465 W HN 0.164 nan 8.180 nan 0.000 0.504 466 L N 4.505 125.819 121.223 0.151 0.000 2.513 466 L HA -0.137 4.204 4.340 0.002 0.000 0.272 466 L C 0.900 177.820 176.870 0.084 0.000 1.187 466 L CA 0.536 55.386 54.840 0.016 0.000 0.895 466 L CB -0.720 41.233 42.059 -0.176 0.000 1.147 466 L HN 0.391 nan 8.230 nan 0.000 0.483 467 N N 1.456 120.194 118.700 0.064 0.000 2.364 467 N HA 0.071 4.812 4.740 0.002 0.000 0.264 467 N C 0.330 175.836 175.510 -0.008 0.000 1.263 467 N CA -0.417 52.693 53.050 0.100 0.000 0.959 467 N CB 0.344 38.893 38.487 0.103 0.000 1.204 467 N HN 0.467 nan 8.380 nan 0.000 0.550 468 D N -0.689 119.729 120.400 0.030 0.000 2.178 468 D HA -0.079 4.562 4.640 0.002 0.000 0.202 468 D C 1.194 177.444 176.300 -0.084 0.000 0.974 468 D CA 1.201 55.153 54.000 -0.081 0.000 0.841 468 D CB 0.061 40.809 40.800 -0.088 0.000 0.953 468 D HN 0.636 nan 8.370 nan 0.000 0.478 469 E N 0.245 120.447 120.200 0.002 0.000 2.051 469 E HA -0.138 4.213 4.350 0.002 0.000 0.192 469 E C 1.998 178.618 176.600 0.034 0.000 0.991 469 E CA 0.558 56.984 56.400 0.044 0.000 0.799 469 E CB -0.061 29.672 29.700 0.056 0.000 0.748 469 E HN 0.209 nan 8.360 nan 0.000 0.449 470 I N 0.690 121.239 120.570 -0.035 0.000 2.069 470 I HA -0.279 3.892 4.170 0.002 0.000 0.237 470 I C 2.351 178.435 176.117 -0.056 0.000 1.053 470 I CA 1.508 62.772 61.300 -0.060 0.000 1.311 470 I CB -1.079 36.850 38.000 -0.119 0.000 1.030 470 I HN 0.145 nan 8.210 nan 0.000 0.398 471 I N 0.851 121.300 120.570 -0.202 0.000 2.208 471 I HA -0.315 3.856 4.170 0.002 0.000 0.245 471 I C 2.291 178.312 176.117 -0.161 0.000 1.097 471 I CA 1.250 62.380 61.300 -0.284 0.000 1.363 471 I CB -0.568 37.048 38.000 -0.641 0.000 1.051 471 I HN 0.292 nan 8.210 nan 0.000 0.413 472 N N 0.615 119.235 118.700 -0.133 0.000 2.104 472 N HA -0.216 4.525 4.740 0.002 0.000 0.190 472 N C 1.897 177.355 175.510 -0.086 0.000 1.024 472 N CA 1.511 54.502 53.050 -0.100 0.000 0.853 472 N CB -0.481 37.974 38.487 -0.053 0.000 1.008 472 N HN 0.286 nan 8.380 nan 0.000 0.424 473 F N 0.604 120.491 119.950 -0.105 0.000 2.134 473 F HA -0.233 4.295 4.527 0.002 0.000 0.299 473 F C 2.438 178.153 175.800 -0.142 0.000 1.097 473 F CA 1.186 59.145 58.000 -0.067 0.000 1.264 473 F CB -0.304 38.716 39.000 0.033 0.000 1.001 473 F HN 0.004 nan 8.300 nan 0.000 0.479 474 Y N 0.103 120.403 120.300 0.002 0.000 2.163 474 Y HA -0.270 4.281 4.550 0.002 0.000 0.288 474 Y C 2.320 178.080 175.900 -0.233 0.000 1.136 474 Y CA 1.715 59.760 58.100 -0.092 0.000 1.147 474 Y CB -0.380 37.997 38.460 -0.137 0.000 0.987 474 Y HN -0.043 nan 8.280 nan 0.000 0.509 475 M N 0.398 119.867 119.600 -0.218 0.000 2.106 475 M HA -0.295 4.186 4.480 0.002 0.000 0.259 475 M C 1.838 177.828 176.300 -0.517 0.000 1.068 475 M CA 1.536 56.634 55.300 -0.337 0.000 1.100 475 M CB -1.415 31.042 32.600 -0.239 0.000 1.351 475 M HN 0.425 nan 8.290 nan 0.000 0.404 476 N N -0.101 118.187 118.700 -0.686 0.000 2.244 476 N HA -0.075 4.666 4.740 0.002 0.000 0.183 476 N C 1.747 176.544 175.510 -1.188 0.000 1.016 476 N CA 1.126 53.500 53.050 -1.127 0.000 0.866 476 N CB -0.060 37.368 38.487 -1.764 0.000 0.980 476 N HN 0.420 nan 8.380 nan 0.000 0.430 477 M N 0.581 119.651 119.600 -0.885 0.000 2.175 477 M HA -0.091 4.390 4.480 0.002 0.000 0.264 477 M C 1.983 178.021 176.300 -0.437 0.000 1.063 477 M CA 1.089 56.101 55.300 -0.480 0.000 1.119 477 M CB -0.118 32.319 32.600 -0.271 0.000 1.377 477 M HN 0.107 nan 8.290 nan 0.000 0.415 478 L N -0.867 120.025 121.223 -0.552 0.000 2.141 478 L HA -0.203 4.138 4.340 0.002 0.000 0.209 478 L C 2.534 179.222 176.870 -0.304 0.000 1.094 478 L CA 0.982 55.572 54.840 -0.417 0.000 0.763 478 L CB -0.460 41.348 42.059 -0.418 0.000 0.908 478 L HN 0.382 nan 8.230 nan 0.000 0.437 479 M N -0.474 118.909 119.600 -0.361 0.000 2.077 479 M HA -0.214 4.267 4.480 0.002 0.000 0.261 479 M C 2.251 178.436 176.300 -0.192 0.000 1.070 479 M CA 1.766 56.892 55.300 -0.290 0.000 1.125 479 M CB -0.083 32.290 32.600 -0.378 0.000 1.339 479 M HN 0.152 nan 8.290 nan 0.000 0.409 480 E N -0.338 119.753 120.200 -0.182 0.000 2.038 480 E HA -0.286 4.065 4.350 0.002 0.000 0.195 480 E C 2.012 178.580 176.600 -0.055 0.000 1.000 480 E CA 1.393 57.760 56.400 -0.054 0.000 0.803 480 E CB -0.224 29.512 29.700 0.060 0.000 0.750 480 E HN 0.384 nan 8.360 nan 0.000 0.448 481 R N 0.785 121.236 120.500 -0.082 0.000 2.133 481 R HA -0.194 4.147 4.340 0.002 0.000 0.247 481 R C 2.365 178.636 176.300 -0.049 0.000 1.151 481 R CA 1.943 58.006 56.100 -0.062 0.000 0.971 481 R CB -0.277 29.971 30.300 -0.087 0.000 0.866 481 R HN 0.152 nan 8.270 nan 0.000 0.447 482 S N -0.195 115.465 115.700 -0.067 0.000 2.474 482 S HA -0.074 4.397 4.470 0.002 0.000 0.235 482 S C 1.556 176.141 174.600 -0.024 0.000 0.997 482 S CA 0.882 59.053 58.200 -0.048 0.000 0.949 482 S CB -0.044 63.122 63.200 -0.057 0.000 0.766 482 S HN 0.378 nan 8.310 nan 0.000 0.517 483 K N 1.138 121.524 120.400 -0.024 0.000 2.281 483 K HA -0.000 4.321 4.320 0.002 0.000 0.203 483 K C 0.385 176.985 176.600 0.001 0.000 1.046 483 K CA 0.768 57.051 56.287 -0.007 0.000 0.938 483 K CB -0.104 32.393 32.500 -0.005 0.000 0.737 483 K HN 0.632 nan 8.250 nan 0.000 0.458 484 E N 1.224 121.423 120.200 -0.001 0.000 2.376 484 E HA 0.025 4.376 4.350 0.002 0.000 0.266 484 E C 0.014 176.620 176.600 0.009 0.000 1.009 484 E CA -0.173 56.230 56.400 0.005 0.000 0.902 484 E CB 0.602 30.304 29.700 0.004 0.000 0.972 484 E HN 0.118 nan 8.360 nan 0.000 0.439 485 K N 1.403 121.810 120.400 0.012 0.000 2.355 485 K HA 0.295 4.616 4.320 0.002 0.000 0.270 485 K C 1.174 177.783 176.600 0.015 0.000 1.003 485 K CA 0.224 56.520 56.287 0.015 0.000 0.957 485 K CB 0.067 nan 32.500 nan 0.000 0.939 485 K HN 0.797 nan 8.250 nan 0.000 0.482 486 G N -0.342 108.469 108.800 0.018 0.000 2.304 486 G HA2 -0.212 3.749 3.960 0.002 0.000 0.252 486 G HA3 -0.212 3.749 3.960 0.002 0.000 0.252 486 G C 0.246 175.157 174.900 0.020 0.000 1.014 486 G CA 0.460 45.572 45.100 0.019 0.000 0.619 486 G HN 0.767 nan 8.290 nan 0.000 0.525 487 L N 3.005 124.238 121.223 0.017 0.000 2.334 487 L HA 0.507 4.848 4.340 0.002 0.000 0.277 487 L C -1.545 175.335 176.870 0.018 0.000 1.075 487 L CA -2.090 52.758 54.840 0.014 0.000 0.804 487 L CB 1.191 43.253 42.059 0.005 0.000 1.174 487 L HN -0.031 nan 8.230 nan 0.000 0.438 488 P HA 0.059 nan 4.420 nan 0.000 0.267 488 P C -0.652 176.662 177.300 0.024 0.000 1.205 488 P CA -0.434 62.685 63.100 0.031 0.000 0.765 488 P CB 0.695 32.415 31.700 0.034 0.000 0.828 489 S N 1.907 117.631 115.700 0.041 0.000 2.560 489 S HA 0.278 4.749 4.470 0.002 0.000 0.284 489 S C 0.151 174.770 174.600 0.032 0.000 1.327 489 S CA -0.493 57.730 58.200 0.038 0.000 1.055 489 S CB 0.190 63.428 63.200 0.064 0.000 0.868 489 S HN 0.305 nan 8.310 nan 0.000 0.506 490 V N 2.966 122.881 119.914 0.002 0.000 2.686 490 V HA 0.439 4.560 4.120 0.002 0.000 0.306 490 V C -0.862 175.207 176.094 -0.042 0.000 1.065 490 V CA -0.754 61.528 62.300 -0.029 0.000 0.894 490 V CB 1.894 33.667 31.823 -0.082 0.000 1.004 490 V HN 1.084 nan 8.190 nan 0.000 0.424 491 H N 2.886 121.865 119.070 -0.152 0.000 2.529 491 H HA 0.830 5.387 4.556 0.002 0.000 0.348 491 H C -0.372 174.762 175.328 -0.322 0.000 1.079 491 H CA 0.047 55.940 56.048 -0.258 0.000 1.198 491 H CB 1.778 31.350 29.762 -0.317 0.000 1.521 491 H HN 0.922 nan 8.280 nan 0.000 0.514 492 A N 5.022 127.308 122.820 -0.890 0.000 2.331 492 A HA 0.505 4.826 4.320 0.002 0.000 0.320 492 A C -1.369 175.788 177.584 -0.712 0.000 1.138 492 A CA -0.593 51.112 52.037 -0.553 0.000 0.790 492 A CB 0.355 19.115 19.000 -0.400 0.000 1.206 492 A HN 0.584 nan 8.150 nan 0.000 0.470 493 F N 2.476 122.275 119.950 -0.251 0.000 2.375 493 F HA 0.263 4.790 4.527 0.001 0.000 0.333 493 F C 1.390 177.158 175.800 -0.053 0.000 1.104 493 F CA -0.194 57.686 58.000 -0.200 0.000 1.149 493 F CB 1.021 39.740 39.000 -0.468 0.000 1.190 493 F HN 0.765 nan 8.300 nan 0.000 0.533 494 N N 0.253 119.111 118.700 0.263 0.000 2.326 494 N HA -0.072 4.669 4.740 0.002 0.000 0.239 494 N C 0.947 176.655 175.510 0.329 0.000 1.301 494 N CA 0.654 53.839 53.050 0.224 0.000 0.909 494 N CB 0.869 39.486 38.487 0.217 0.000 1.156 494 N HN 0.775 nan 8.380 nan 0.000 0.462 495 T N -1.430 113.206 114.554 0.136 0.000 2.951 495 T HA -0.028 4.323 4.350 0.002 0.000 0.268 495 T C 1.559 176.381 174.700 0.204 0.000 1.073 495 T CA 0.826 63.012 62.100 0.144 0.000 1.134 495 T CB -0.655 68.205 68.868 -0.014 0.000 0.884 495 T HN 0.474 nan 8.240 nan 0.000 0.479 496 F N 0.464 120.688 119.950 0.457 0.000 2.699 496 F HA 0.256 4.784 4.527 0.001 0.000 0.298 496 F C 1.744 177.833 175.800 0.481 0.000 1.154 496 F CA -0.459 57.812 58.000 0.450 0.000 1.457 496 F CB -0.694 38.568 39.000 0.436 0.000 1.106 496 F HN 0.135 nan 8.300 nan 0.000 0.585 497 F N 0.651 120.921 119.950 0.533 0.000 2.022 497 F HA -0.192 4.336 4.527 0.002 0.000 0.293 497 F C 2.358 178.143 175.800 -0.025 0.000 1.142 497 F CA 1.290 59.440 58.000 0.249 0.000 1.177 497 F CB -1.044 38.149 39.000 0.321 0.000 0.982 497 F HN -0.004 nan 8.300 nan 0.000 0.473 498 F N 1.304 121.079 119.950 -0.293 0.000 2.154 498 F HA -0.247 4.281 4.527 0.001 0.000 0.301 498 F C 2.763 178.393 175.800 -0.283 0.000 1.087 498 F CA 2.419 60.149 58.000 -0.450 0.000 1.274 498 F CB -0.865 38.104 39.000 -0.052 0.000 1.009 498 F HN 0.250 nan 8.300 nan 0.000 0.485 499 T N -1.571 113.064 114.554 0.135 0.000 2.867 499 T HA -0.188 4.163 4.350 0.002 0.000 0.268 499 T C 1.964 176.586 174.700 -0.130 0.000 1.057 499 T CA 1.626 63.769 62.100 0.072 0.000 1.136 499 T CB -0.309 68.684 68.868 0.208 0.000 0.874 499 T HN 0.250 nan 8.240 nan 0.000 0.466 500 K N 0.100 120.388 120.400 -0.188 0.000 2.186 500 K HA 0.274 4.595 4.320 0.002 0.000 0.202 500 K C 2.021 178.369 176.600 -0.419 0.000 1.052 500 K CA 0.574 56.711 56.287 -0.249 0.000 0.965 500 K CB -0.587 31.777 32.500 -0.227 0.000 0.746 500 K HN 0.345 nan 8.250 nan 0.000 0.457 501 L N 1.036 121.858 121.223 -0.668 0.000 2.079 501 L HA -0.151 4.190 4.340 0.002 0.000 0.210 501 L C 1.885 178.457 176.870 -0.497 0.000 1.081 501 L CA 1.845 56.286 54.840 -0.665 0.000 0.752 501 L CB -0.266 41.215 42.059 -0.964 0.000 0.896 501 L HN 0.069 nan 8.230 nan 0.000 0.433 502 K N -1.017 119.042 120.400 -0.567 0.000 1.995 502 K HA -0.123 4.198 4.320 0.002 0.000 0.207 502 K C 2.074 178.530 176.600 -0.240 0.000 1.041 502 K CA 1.805 57.844 56.287 -0.414 0.000 0.942 502 K CB -0.345 31.884 32.500 -0.453 0.000 0.731 502 K HN 0.580 nan 8.250 nan 0.000 0.439 503 T N -1.506 112.931 114.554 -0.196 0.000 2.833 503 T HA -0.068 4.283 4.350 0.002 0.000 0.269 503 T C 1.605 176.241 174.700 -0.107 0.000 1.054 503 T CA 1.302 63.332 62.100 -0.117 0.000 1.135 503 T CB 0.006 68.829 68.868 -0.075 0.000 0.869 503 T HN 0.215 nan 8.240 nan 0.000 0.466 504 A N 0.269 123.007 122.820 -0.137 0.000 2.456 504 A HA 0.697 5.018 4.320 0.002 0.000 0.237 504 A C 1.191 178.707 177.584 -0.114 0.000 1.217 504 A CA 0.353 52.324 52.037 -0.109 0.000 0.962 504 A CB -0.014 18.928 19.000 -0.096 0.000 1.079 504 A HN 1.489 nan 8.150 nan 0.000 0.536 505 G N -1.592 107.119 108.800 -0.148 0.000 2.733 505 G HA2 -0.233 3.728 3.960 0.002 0.000 0.686 505 G HA3 -0.233 3.728 3.960 0.002 0.000 0.686 505 G C 0.222 175.069 174.900 -0.089 0.000 1.373 505 G CA 0.052 45.093 45.100 -0.100 0.000 0.838 505 G HN 1.037 nan 8.290 nan 0.000 0.588 506 Y N 0.451 120.664 120.300 -0.146 0.000 2.144 506 Y HA -0.379 4.172 4.550 0.002 0.000 0.277 506 Y C 3.017 178.856 175.900 -0.102 0.000 1.229 506 Y CA 3.498 61.534 58.100 -0.107 0.000 1.144 506 Y CB -0.224 38.192 38.460 -0.073 0.000 0.953 506 Y HN 0.910 nan 8.280 nan 0.000 0.515 507 Q N -0.118 119.705 119.800 0.038 0.000 2.118 507 Q HA -0.286 4.055 4.340 0.002 0.000 0.211 507 Q C 1.888 177.811 176.000 -0.128 0.000 0.998 507 Q CA 2.221 58.017 55.803 -0.012 0.000 0.872 507 Q CB -0.527 28.222 28.738 0.018 0.000 0.925 507 Q HN 0.578 nan 8.270 nan 0.000 0.414 508 A N -0.358 122.350 122.820 -0.186 0.000 2.278 508 A HA 0.186 4.507 4.320 0.002 0.000 0.212 508 A C 1.351 178.657 177.584 -0.465 0.000 1.213 508 A CA 0.641 52.557 52.037 -0.201 0.000 0.840 508 A CB 0.185 19.098 19.000 -0.144 0.000 0.866 508 A HN 0.465 nan 8.150 nan 0.000 0.489 509 V N -4.863 114.683 119.914 -0.613 0.000 3.426 509 V HA 0.286 4.407 4.120 0.002 0.000 0.279 509 V C 1.471 177.294 176.094 -0.451 0.000 1.544 509 V CA 0.802 62.528 62.300 -0.956 0.000 1.017 509 V CB -0.056 31.273 31.823 -0.822 0.000 0.821 509 V HN 0.157 nan 8.190 nan 0.000 0.432 510 K N 1.805 121.952 120.400 -0.421 0.000 2.432 510 K HA 0.140 4.461 4.320 0.002 0.000 0.196 510 K C 1.891 178.537 176.600 0.077 0.000 1.038 510 K CA 1.048 57.205 56.287 -0.217 0.000 0.986 510 K CB -0.565 31.724 32.500 -0.351 0.000 0.782 510 K HN 0.490 nan 8.250 nan 0.000 0.485 511 R N -0.927 119.673 120.500 0.166 0.000 2.328 511 R HA -0.023 4.318 4.340 0.002 0.000 0.200 511 R C 0.341 176.911 176.300 0.449 0.000 0.983 511 R CA 0.288 56.559 56.100 0.284 0.000 1.062 511 R CB 0.003 30.466 30.300 0.271 0.000 0.956 511 R HN 0.229 nan 8.270 nan 0.000 0.479 512 W N -1.142 120.226 121.300 0.113 0.000 2.907 512 W HA 0.089 4.749 4.660 0.001 0.000 0.271 512 W C 1.601 178.200 176.519 0.132 0.000 1.253 512 W CA 0.424 57.859 57.345 0.150 0.000 1.501 512 W CB -0.039 29.566 29.460 0.243 0.000 1.047 512 W HN -0.046 nan 8.180 nan 0.000 0.610 513 T N -2.084 112.681 114.554 0.352 0.000 3.214 513 T HA 0.110 4.461 4.350 0.002 0.000 0.264 513 T C 1.435 176.222 174.700 0.145 0.000 1.012 513 T CA -0.006 62.214 62.100 0.198 0.000 0.901 513 T CB -0.111 68.865 68.868 0.181 0.000 1.070 513 T HN 0.222 nan 8.240 nan 0.000 0.561 514 K N 2.907 123.400 120.400 0.155 0.000 2.089 514 K HA -0.232 4.089 4.320 0.002 0.000 0.210 514 K C 1.843 178.494 176.600 0.085 0.000 1.048 514 K CA 1.744 58.100 56.287 0.115 0.000 0.926 514 K CB -0.404 32.160 32.500 0.108 0.000 0.714 514 K HN 0.515 nan 8.250 nan 0.000 0.448 515 K N 0.414 120.858 120.400 0.073 0.000 2.374 515 K HA 0.179 4.500 4.320 0.002 0.000 0.196 515 K C -0.316 176.309 176.600 0.041 0.000 1.023 515 K CA -0.167 56.152 56.287 0.052 0.000 1.103 515 K CB 0.741 33.267 32.500 0.043 0.000 0.848 515 K HN -0.045 nan 8.250 nan 0.000 0.528 516 V N 2.645 122.579 119.914 0.032 0.000 2.398 516 V HA 0.087 4.208 4.120 0.002 0.000 0.286 516 V C -0.939 175.148 176.094 -0.012 0.000 1.026 516 V CA -0.878 61.408 62.300 -0.023 0.000 0.868 516 V CB 1.444 33.180 31.823 -0.145 0.000 0.982 516 V HN 0.138 nan 8.190 nan 0.000 0.443 517 D N 4.101 124.507 120.400 0.009 0.000 2.441 517 D HA 0.233 4.874 4.640 0.002 0.000 0.221 517 D C 0.858 177.180 176.300 0.036 0.000 1.156 517 D CA -0.094 53.947 54.000 0.069 0.000 0.896 517 D CB 1.598 42.459 40.800 0.102 0.000 1.028 517 D HN 0.190 nan 8.370 nan 0.000 0.509 518 V N 3.715 123.618 119.914 -0.018 0.000 2.324 518 V HA -0.271 3.850 4.120 0.002 0.000 0.250 518 V C 1.670 177.770 176.094 0.010 0.000 1.060 518 V CA 1.662 63.875 62.300 -0.146 0.000 1.042 518 V CB -0.607 31.058 31.823 -0.264 0.000 0.650 518 V HN 0.583 nan 8.190 nan 0.000 0.450 519 F N 0.562 120.580 119.950 0.114 0.000 2.661 519 F HA -0.021 4.507 4.527 0.002 0.000 0.298 519 F C 2.272 178.059 175.800 -0.022 0.000 1.137 519 F CA 0.912 58.862 58.000 -0.083 0.000 1.454 519 F CB -0.593 38.281 39.000 -0.209 0.000 1.103 519 F HN 0.233 nan 8.300 nan 0.000 0.577 520 S N 0.065 115.882 115.700 0.194 0.000 2.803 520 S HA 0.276 4.747 4.470 0.002 0.000 0.228 520 S C 0.113 174.805 174.600 0.153 0.000 0.953 520 S CA 0.053 58.338 58.200 0.142 0.000 0.983 520 S CB -1.352 61.911 63.200 0.104 0.000 0.784 520 S HN 0.092 nan 8.310 nan 0.000 0.498 521 V N -3.131 116.924 119.914 0.234 0.000 2.971 521 V HA 0.553 4.674 4.120 0.002 0.000 0.309 521 V C 0.158 176.456 176.094 0.340 0.000 1.130 521 V CA -0.877 61.559 62.300 0.226 0.000 0.964 521 V CB 1.445 33.358 31.823 0.150 0.000 1.029 521 V HN 0.058 nan 8.190 nan 0.000 0.427 522 D N 1.892 122.426 120.400 0.223 0.000 2.123 522 D HA 0.087 4.728 4.640 0.002 0.000 0.196 522 D C 0.273 176.668 176.300 0.159 0.000 0.992 522 D CA 2.288 56.418 54.000 0.217 0.000 0.833 522 D CB 0.076 40.952 40.800 0.126 0.000 0.954 522 D HN 0.640 nan 8.370 nan 0.000 0.455 523 I N 0.171 120.785 120.570 0.073 0.000 2.619 523 I HA 0.249 4.420 4.170 0.002 0.000 0.292 523 I C -1.233 174.856 176.117 -0.047 0.000 1.100 523 I CA -0.593 60.695 61.300 -0.019 0.000 1.043 523 I CB 2.454 40.453 38.000 -0.002 0.000 1.239 523 I HN -0.219 nan 8.210 nan 0.000 0.420 524 L N 6.772 127.941 121.223 -0.090 0.000 2.313 524 L HA 0.572 4.913 4.340 0.002 0.000 0.283 524 L C -0.928 175.973 176.870 0.052 0.000 1.013 524 L CA -0.726 54.110 54.840 -0.006 0.000 0.816 524 L CB 1.459 43.539 42.059 0.036 0.000 1.236 524 L HN 0.361 nan 8.230 nan 0.000 0.419 525 L N 4.388 125.642 121.223 0.051 0.000 2.282 525 L HA 0.551 4.892 4.340 0.002 0.000 0.288 525 L C -0.525 176.464 176.870 0.197 0.000 1.033 525 L CA -0.745 54.136 54.840 0.069 0.000 0.807 525 L CB 1.958 44.000 42.059 -0.028 0.000 1.209 525 L HN 0.289 nan 8.230 nan 0.000 0.423 526 V N 4.399 124.432 119.914 0.197 0.000 2.357 526 V HA 0.287 4.408 4.120 0.002 0.000 0.281 526 V C -2.222 173.977 176.094 0.175 0.000 1.015 526 V CA -1.521 60.932 62.300 0.256 0.000 0.827 526 V CB 1.632 33.604 31.823 0.248 0.000 1.018 526 V HN 0.584 nan 8.190 nan 0.000 0.432 527 P HA 0.271 nan 4.420 nan 0.000 0.276 527 P C -0.759 176.707 177.300 0.276 0.000 1.253 527 P CA -0.024 63.208 63.100 0.220 0.000 0.766 527 P CB 0.850 32.666 31.700 0.193 0.000 0.845 528 I N 3.550 124.217 120.570 0.162 0.000 2.312 528 I HA 0.274 4.445 4.170 0.002 0.000 0.290 528 I C 0.754 176.906 176.117 0.059 0.000 1.008 528 I CA -0.567 60.718 61.300 -0.025 0.000 1.226 528 I CB -0.151 37.662 38.000 -0.312 0.000 1.371 528 I HN 0.442 nan 8.210 nan 0.000 0.468 529 H N 7.111 126.052 119.070 -0.214 0.000 2.517 529 H HA 0.556 5.113 4.556 0.002 0.000 0.317 529 H C -1.037 174.111 175.328 -0.301 0.000 1.080 529 H CA -0.663 54.970 56.048 -0.691 0.000 1.301 529 H CB 1.302 30.550 29.762 -0.857 0.000 1.425 529 H HN 0.477 nan 8.280 nan 0.000 0.471 530 L N 5.875 126.925 121.223 -0.288 0.000 2.454 530 L HA 0.228 4.569 4.340 0.002 0.000 0.258 530 L C 1.040 177.775 176.870 -0.225 0.000 1.025 530 L CA -0.068 54.682 54.840 -0.151 0.000 0.901 530 L CB 1.286 43.359 42.059 0.022 0.000 1.210 530 L HN 1.110 nan 8.230 nan 0.000 0.457 531 G N 2.185 110.788 108.800 -0.327 0.000 3.181 531 G HA2 -0.388 3.573 3.960 0.002 0.000 0.322 531 G HA3 -0.388 3.573 3.960 0.002 0.000 0.322 531 G C 0.766 175.401 174.900 -0.440 0.000 1.246 531 G CA 1.021 45.938 45.100 -0.306 0.000 0.989 531 G HN 0.738 nan 8.290 nan 0.000 0.607 532 V N -1.702 118.075 119.914 -0.228 0.000 3.645 532 V HA 0.579 4.700 4.120 0.002 0.000 0.275 532 V C 0.980 177.083 176.094 0.015 0.000 1.356 532 V CA 1.295 63.526 62.300 -0.116 0.000 1.051 532 V CB 0.117 31.885 31.823 -0.091 0.000 0.828 532 V HN 0.939 nan 8.190 nan 0.000 0.441 533 H N -0.508 118.484 119.070 -0.129 0.000 2.508 533 H HA 0.608 5.165 4.556 0.001 0.000 0.344 533 H C -1.678 173.586 175.328 -0.107 0.000 1.192 533 H CA -0.937 55.112 56.048 0.002 0.000 1.290 533 H CB 1.343 31.121 29.762 0.027 0.000 1.571 533 H HN 0.392 nan 8.280 nan 0.000 0.555 534 W N 2.475 123.501 121.300 -0.457 0.000 2.839 534 W HA 0.522 5.183 4.660 0.001 0.000 0.334 534 W C -1.002 175.330 176.519 -0.312 0.000 1.064 534 W CA -0.323 56.892 57.345 -0.217 0.000 1.236 534 W CB 1.529 30.893 29.460 -0.160 0.000 1.405 534 W HN 0.563 nan 8.180 nan 0.000 0.478 535 C N 1.797 121.162 119.300 0.108 0.000 3.256 535 C HA 0.825 5.286 4.460 0.002 0.000 0.361 535 C C -1.045 173.940 174.990 -0.008 0.000 1.665 535 C CA -0.783 58.219 59.018 -0.025 0.000 1.445 535 C CB 1.456 29.047 27.740 -0.249 0.000 2.144 535 C HN 0.525 nan 8.230 nan 0.000 0.448 536 L N 0.886 122.034 121.223 -0.126 0.000 2.513 536 L HA 0.775 5.116 4.340 0.002 0.000 0.261 536 L C -0.815 176.070 176.870 0.026 0.000 0.945 536 L CA -0.119 54.731 54.840 0.017 0.000 0.848 536 L CB 1.422 43.546 42.059 0.109 0.000 1.334 536 L HN 0.976 nan 8.230 nan 0.000 0.407 537 A N 4.111 126.979 122.820 0.080 0.000 2.355 537 A HA 0.887 5.208 4.320 0.002 0.000 0.317 537 A C -1.541 176.127 177.584 0.140 0.000 1.094 537 A CA -0.561 51.556 52.037 0.134 0.000 0.764 537 A CB 1.809 20.895 19.000 0.143 0.000 1.230 537 A HN 0.580 nan 8.150 nan 0.000 0.448 538 V N 2.387 122.389 119.914 0.146 0.000 2.531 538 V HA 0.417 4.538 4.120 0.002 0.000 0.301 538 V C -0.468 175.660 176.094 0.057 0.000 1.034 538 V CA -0.616 61.748 62.300 0.107 0.000 0.865 538 V CB 1.590 33.501 31.823 0.147 0.000 0.995 538 V HN 0.629 nan 8.190 nan 0.000 0.424 539 V N 3.733 123.652 119.914 0.008 0.000 2.333 539 V HA 0.344 4.465 4.120 0.002 0.000 0.274 539 V C -0.166 175.847 176.094 -0.136 0.000 1.028 539 V CA -0.284 61.985 62.300 -0.053 0.000 0.851 539 V CB 1.452 33.167 31.823 -0.179 0.000 1.000 539 V HN 0.885 nan 8.190 nan 0.000 0.456 540 D N 4.087 124.459 120.400 -0.046 0.000 2.396 540 D HA 0.236 4.876 4.640 0.002 0.000 0.225 540 D C 0.568 176.922 176.300 0.089 0.000 1.121 540 D CA -0.352 53.644 54.000 -0.005 0.000 0.853 540 D CB 1.125 41.938 40.800 0.022 0.000 1.043 540 D HN 0.332 nan 8.370 nan 0.000 0.500 541 F N 2.356 122.439 119.950 0.222 0.000 2.293 541 F HA -0.000 4.528 4.527 0.002 0.000 0.300 541 F C 2.211 178.146 175.800 0.225 0.000 1.086 541 F CA 0.700 58.907 58.000 0.344 0.000 1.375 541 F CB 0.072 39.279 39.000 0.346 0.000 1.045 541 F HN 0.307 nan 8.300 nan 0.000 0.516 542 R N -0.085 120.602 120.500 0.312 0.000 2.334 542 R HA 0.114 4.455 4.340 0.002 0.000 0.216 542 R C 0.806 177.157 176.300 0.086 0.000 0.905 542 R CA 0.264 56.474 56.100 0.184 0.000 1.064 542 R CB 0.043 30.436 30.300 0.155 0.000 1.046 542 R HN 0.276 nan 8.270 nan 0.000 0.508 543 K N 0.650 121.070 120.400 0.034 0.000 2.483 543 K HA 0.102 4.423 4.320 0.002 0.000 0.206 543 K C -0.502 175.974 176.600 -0.206 0.000 1.086 543 K CA -0.153 56.105 56.287 -0.048 0.000 1.052 543 K CB 0.825 33.315 32.500 -0.017 0.000 0.904 543 K HN 0.008 nan 8.250 nan 0.000 0.557 544 K N 1.622 121.798 120.400 -0.373 0.000 4.040 544 K HA -0.265 4.056 4.320 0.002 0.000 0.279 544 K C -1.179 174.657 176.600 -1.273 0.000 0.890 544 K CA 1.024 56.602 56.287 -1.181 0.000 0.782 544 K CB -2.300 29.648 32.500 -0.921 0.000 1.613 544 K HN 0.571 nan 8.250 nan 0.000 0.440 545 N N -0.759 117.440 118.700 -0.833 0.000 4.104 545 N HA 0.429 5.170 4.740 0.002 0.000 0.214 545 N C -1.080 174.477 175.510 0.078 0.000 1.270 545 N CA -0.949 51.991 53.050 -0.182 0.000 0.894 545 N CB 0.476 38.937 38.487 -0.044 0.000 1.495 545 N HN 0.247 nan 8.380 nan 0.000 0.506 546 I N -1.748 118.919 120.570 0.162 0.000 2.392 546 I HA 0.851 5.022 4.170 0.002 0.000 0.295 546 I C -0.821 175.169 176.117 -0.212 0.000 0.985 546 I CA 0.100 61.432 61.300 0.053 0.000 1.221 546 I CB 1.720 39.797 38.000 0.128 0.000 1.366 546 I HN 0.567 nan 8.210 nan 0.000 0.467 547 T N 5.661 120.070 114.554 -0.240 0.000 2.876 547 T HA 0.401 4.752 4.350 0.002 0.000 0.289 547 T C -1.341 173.174 174.700 -0.307 0.000 1.014 547 T CA -0.287 61.492 62.100 -0.535 0.000 0.986 547 T CB 1.083 69.650 68.868 -0.502 0.000 1.021 547 T HN 0.584 nan 8.240 nan 0.000 0.458 548 Y N 2.480 122.450 120.300 -0.550 0.000 2.376 548 Y HA 0.510 5.060 4.550 0.001 0.000 0.326 548 Y C -1.570 174.130 175.900 -0.334 0.000 0.970 548 Y CA -1.253 56.673 58.100 -0.290 0.000 1.248 548 Y CB 0.577 38.934 38.460 -0.172 0.000 1.117 548 Y HN 0.657 nan 8.280 nan 0.000 0.476 549 Y N 4.712 124.784 120.300 -0.381 0.000 2.404 549 Y HA 0.285 4.836 4.550 0.001 0.000 0.344 549 Y C 0.082 175.774 175.900 -0.347 0.000 0.970 549 Y CA -0.722 57.169 58.100 -0.347 0.000 1.180 549 Y CB 0.648 38.861 38.460 -0.413 0.000 1.138 549 Y HN 0.568 nan 8.280 nan 0.000 0.510 550 D N 0.810 121.161 120.400 -0.083 0.000 2.228 550 D HA 0.250 4.891 4.640 0.002 0.000 0.247 550 D C 0.512 176.962 176.300 0.250 0.000 0.995 550 D CA -0.562 53.498 54.000 0.100 0.000 0.903 550 D CB 1.820 42.744 40.800 0.207 0.000 1.205 550 D HN 0.411 nan 8.370 nan 0.000 0.459 551 S N 1.808 117.682 115.700 0.290 0.000 2.603 551 S HA 0.113 4.584 4.470 0.002 0.000 0.232 551 S C 1.073 175.672 174.600 -0.002 0.000 1.016 551 S CA -0.431 57.844 58.200 0.126 0.000 0.976 551 S CB -0.128 62.988 63.200 -0.141 0.000 0.921 551 S HN 0.527 nan 8.310 nan 0.000 0.516 552 M N 1.965 121.638 119.600 0.122 0.000 2.589 552 M HA 0.349 4.830 4.480 0.002 0.000 0.344 552 M C 0.489 176.788 176.300 -0.002 0.000 1.168 552 M CA 0.276 55.588 55.300 0.019 0.000 0.956 552 M CB 0.311 32.854 32.600 -0.095 0.000 1.370 552 M HN 0.499 nan 8.290 nan 0.000 0.518 553 G N 1.442 110.268 108.800 0.044 0.000 2.392 553 G HA2 -0.119 3.842 3.960 0.002 0.000 0.256 553 G HA3 -0.119 3.842 3.960 0.002 0.000 0.256 553 G C -0.198 174.725 174.900 0.039 0.000 0.920 553 G CA 0.204 45.331 45.100 0.044 0.000 1.316 553 G HN 0.713 nan 8.290 nan 0.000 0.416 554 G N 0.130 108.984 108.800 0.090 0.000 2.672 554 G HA2 0.778 4.739 3.960 0.002 0.000 0.292 554 G HA3 0.778 4.739 3.960 0.002 0.000 0.292 554 G C -0.918 174.065 174.900 0.139 0.000 1.375 554 G CA -1.045 44.110 45.100 0.090 0.000 0.890 554 G HN 0.644 nan 8.290 nan 0.000 0.476 555 I N 1.433 122.045 120.570 0.071 0.000 2.466 555 I HA 0.478 4.649 4.170 0.002 0.000 0.289 555 I C -0.936 175.129 176.117 -0.087 0.000 1.026 555 I CA -1.081 60.219 61.300 0.000 0.000 1.078 555 I CB 1.857 39.853 38.000 -0.007 0.000 1.249 555 I HN 0.483 nan 8.210 nan 0.000 0.429 556 N N 4.533 123.056 118.700 -0.295 0.000 2.839 556 N HA 0.191 4.932 4.740 0.002 0.000 0.230 556 N C -0.025 175.238 175.510 -0.413 0.000 1.388 556 N CA -0.106 52.746 53.050 -0.329 0.000 0.747 556 N CB 0.345 38.658 38.487 -0.290 0.000 1.411 556 N HN 0.493 nan 8.380 nan 0.000 0.556 557 N N 0.398 118.971 118.700 -0.212 0.000 2.409 557 N HA -0.037 4.704 4.740 0.002 0.000 0.179 557 N C 1.150 176.615 175.510 -0.075 0.000 1.032 557 N CA 0.590 53.554 53.050 -0.143 0.000 0.898 557 N CB 0.444 38.895 38.487 -0.060 0.000 0.971 557 N HN 0.483 nan 8.380 nan 0.000 0.441 558 E N 1.307 121.478 120.200 -0.049 0.000 2.038 558 E HA -0.239 4.112 4.350 0.002 0.000 0.195 558 E C 2.118 178.748 176.600 0.050 0.000 1.000 558 E CA 1.226 57.629 56.400 0.004 0.000 0.803 558 E CB -0.526 29.181 29.700 0.011 0.000 0.750 558 E HN 0.392 nan 8.360 nan 0.000 0.448 559 A N 1.741 124.615 122.820 0.090 0.000 1.940 559 A HA -0.273 4.048 4.320 0.002 0.000 0.221 559 A C 2.666 180.373 177.584 0.205 0.000 1.190 559 A CA 2.060 54.274 52.037 0.294 0.000 0.647 559 A CB -1.226 17.856 19.000 0.136 0.000 0.821 559 A HN 0.456 nan 8.150 nan 0.000 0.457 560 C N -1.470 117.867 119.300 0.061 0.000 2.435 560 C HA 0.013 4.474 4.460 0.002 0.000 0.279 560 C C 2.729 177.781 174.990 0.103 0.000 1.321 560 C CA 0.877 59.934 59.018 0.065 0.000 1.752 560 C CB -1.331 26.402 27.740 -0.012 0.000 1.959 560 C HN 0.601 nan 8.230 nan 0.000 0.500 561 R N 0.721 121.273 120.500 0.087 0.000 2.112 561 R HA 0.184 4.525 4.340 0.002 0.000 0.216 561 R C 2.056 178.408 176.300 0.085 0.000 1.080 561 R CA 0.803 56.956 56.100 0.089 0.000 0.996 561 R CB -0.257 30.081 30.300 0.063 0.000 0.902 561 R HN 0.480 nan 8.270 nan 0.000 0.449 562 I N 1.251 121.866 120.570 0.075 0.000 2.315 562 I HA -0.314 3.857 4.170 0.002 0.000 0.251 562 I C 2.084 178.262 176.117 0.102 0.000 1.125 562 I CA 1.402 62.730 61.300 0.046 0.000 1.392 562 I CB -0.255 37.728 38.000 -0.029 0.000 1.065 562 I HN 0.181 nan 8.210 nan 0.000 0.424 563 L N -0.600 120.712 121.223 0.150 0.000 2.131 563 L HA -0.143 4.198 4.340 0.002 0.000 0.206 563 L C 2.469 179.453 176.870 0.189 0.000 1.087 563 L CA 0.541 55.495 54.840 0.190 0.000 0.767 563 L CB -0.338 41.829 42.059 0.179 0.000 0.917 563 L HN 0.251 nan 8.230 nan 0.000 0.441 564 L N 0.082 121.394 121.223 0.148 0.000 2.046 564 L HA -0.226 4.115 4.340 0.002 0.000 0.208 564 L C 2.531 179.439 176.870 0.064 0.000 1.077 564 L CA 1.710 56.614 54.840 0.106 0.000 0.747 564 L CB -0.682 41.459 42.059 0.136 0.000 0.896 564 L HN 0.189 nan 8.230 nan 0.000 0.432 565 Q N -1.361 118.482 119.800 0.071 0.000 2.077 565 Q HA -0.309 4.032 4.340 0.002 0.000 0.206 565 Q C 2.232 178.247 176.000 0.026 0.000 0.989 565 Q CA 2.417 58.239 55.803 0.031 0.000 0.853 565 Q CB -0.733 28.020 28.738 0.024 0.000 0.907 565 Q HN 0.649 nan 8.270 nan 0.000 0.418 566 Y N -0.195 120.103 120.300 -0.003 0.000 2.181 566 Y HA -0.209 4.342 4.550 0.002 0.000 0.288 566 Y C 1.669 177.599 175.900 0.051 0.000 1.146 566 Y CA 1.674 59.810 58.100 0.060 0.000 1.164 566 Y CB -0.181 38.333 38.460 0.090 0.000 0.982 566 Y HN 0.131 nan 8.280 nan 0.000 0.515 567 L N 0.350 121.584 121.223 0.019 0.000 1.976 567 L HA -0.265 4.076 4.340 0.002 0.000 0.209 567 L C 2.580 179.337 176.870 -0.187 0.000 1.071 567 L CA 1.812 56.557 54.840 -0.158 0.000 0.746 567 L CB -0.701 41.134 42.059 -0.374 0.000 0.890 567 L HN 0.116 nan 8.230 nan 0.000 0.432 568 K N 0.008 120.312 120.400 -0.160 0.000 2.097 568 K HA -0.315 4.006 4.320 0.002 0.000 0.214 568 K C 2.064 178.570 176.600 -0.157 0.000 1.052 568 K CA 2.234 58.482 56.287 -0.065 0.000 0.932 568 K CB -0.338 32.144 32.500 -0.031 0.000 0.716 568 K HN 0.507 nan 8.250 nan 0.000 0.455 569 Q N -0.182 119.435 119.800 -0.304 0.000 2.245 569 Q HA -0.138 4.203 4.340 0.002 0.000 0.201 569 Q C 1.821 177.496 176.000 -0.543 0.000 0.955 569 Q CA 0.964 56.422 55.803 -0.575 0.000 0.870 569 Q CB 0.085 28.215 28.738 -1.014 0.000 0.945 569 Q HN 0.263 nan 8.270 nan 0.000 0.461 570 E N 0.395 120.405 120.200 -0.317 0.000 2.250 570 E HA 0.074 4.425 4.350 0.002 0.000 0.192 570 E C 0.262 176.932 176.600 0.117 0.000 0.986 570 E CA 0.975 57.357 56.400 -0.031 0.000 0.849 570 E CB 0.497 30.083 29.700 -0.189 0.000 0.797 570 E HN 0.315 nan 8.360 nan 0.000 0.482 571 S N -1.702 114.040 115.700 0.070 0.000 0.000 571 S HA 0.299 4.770 4.470 0.002 0.000 0.000 571 S C 0.402 174.953 174.600 -0.082 0.000 0.000 571 S CA -0.255 nan 58.200 nan 0.000 0.000 571 S CB -0.517 nan 63.200 nan 0.000 0.000 571 S HN -0.015 nan 8.310 nan 0.000 0.000 572 I N 1.144 121.668 120.570 -0.076 0.000 2.133 572 I HA -0.098 4.073 4.170 0.002 0.000 0.238 572 I C 2.165 178.263 176.117 -0.033 0.000 1.074 572 I CA 1.464 62.721 61.300 -0.071 0.000 1.342 572 I CB 0.067 38.006 38.000 -0.102 0.000 1.053 572 I HN 0.896 nan 8.210 nan 0.000 0.404 573 D N 0.845 121.235 120.400 -0.016 0.000 2.263 573 D HA -0.198 4.442 4.640 0.002 0.000 0.208 573 D C 2.021 178.369 176.300 0.080 0.000 0.971 573 D CA 1.702 55.738 54.000 0.059 0.000 0.867 573 D CB 0.403 41.307 40.800 0.173 0.000 0.929 573 D HN 0.358 nan 8.370 nan 0.000 0.492 574 K N 0.188 120.636 120.400 0.080 0.000 2.214 574 K HA 0.140 4.461 4.320 0.002 0.000 0.210 574 K C 1.998 178.621 176.600 0.040 0.000 1.036 574 K CA 1.099 57.441 56.287 0.092 0.000 0.958 574 K CB -0.720 nan 32.500 nan 0.000 0.973 574 K HN 0.162 nan 8.250 nan 0.000 0.466 575 K N -0.060 120.333 120.400 -0.011 0.000 2.726 575 K HA 0.565 4.886 4.320 0.002 0.000 0.209 575 K C 0.891 177.451 176.600 -0.067 0.000 1.082 575 K CA 0.978 57.234 56.287 -0.051 0.000 1.081 575 K CB -0.707 nan 32.500 nan 0.000 0.830 575 K HN 1.390 nan 8.250 nan 0.000 0.470 576 R N -0.574 119.896 120.500 -0.050 0.000 3.627 576 R HA -0.149 4.192 4.340 0.002 0.000 0.281 576 R C 0.163 176.428 176.300 -0.059 0.000 1.140 576 R CA 1.742 57.815 56.100 -0.045 0.000 0.761 576 R CB -3.166 27.115 30.300 -0.031 0.000 1.181 576 R HN 0.749 nan 8.270 nan 0.000 0.472 577 K N -0.537 119.816 120.400 -0.080 0.000 2.464 577 K HA 0.548 4.869 4.320 0.002 0.000 0.253 577 K C -0.409 176.146 176.600 -0.076 0.000 0.933 577 K CA -0.378 55.858 56.287 -0.085 0.000 0.801 577 K CB 2.163 34.598 32.500 -0.109 0.000 1.271 577 K HN 0.620 nan 8.250 nan 0.000 0.430 578 E N 0.685 120.849 120.200 -0.060 0.000 2.371 578 E HA 0.294 4.645 4.350 0.002 0.000 0.257 578 E C -1.041 175.551 176.600 -0.013 0.000 1.134 578 E CA -0.407 55.973 56.400 -0.033 0.000 0.919 578 E CB 0.531 30.207 29.700 -0.040 0.000 1.025 578 E HN 0.494 nan 8.360 nan 0.000 0.438 579 F N 2.485 122.345 119.950 -0.149 0.000 2.427 579 F HA 0.167 4.695 4.527 0.002 0.000 0.346 579 F C -0.082 175.628 175.800 -0.150 0.000 1.120 579 F CA -0.876 57.019 58.000 -0.174 0.000 1.033 579 F CB 1.185 40.101 39.000 -0.141 0.000 1.126 579 F HN 0.318 nan 8.300 nan 0.000 0.462 580 D N 4.319 124.318 120.400 -0.667 0.000 2.346 580 D HA 0.012 4.653 4.640 0.002 0.000 0.260 580 D C 0.195 176.158 176.300 -0.562 0.000 1.252 580 D CA 0.299 54.018 54.000 -0.467 0.000 0.895 580 D CB 0.924 41.512 40.800 -0.354 0.000 1.097 580 D HN 0.682 nan 8.370 nan 0.000 0.489 581 T N 0.968 115.362 114.554 -0.267 0.000 3.255 581 T HA 0.153 4.503 4.350 0.002 0.000 0.243 581 T C 0.429 175.159 174.700 0.050 0.000 1.057 581 T CA -0.902 61.054 62.100 -0.240 0.000 1.121 581 T CB -0.668 68.151 68.868 -0.081 0.000 1.104 581 T HN 0.297 nan 8.240 nan 0.000 0.571 582 N N 1.514 120.318 118.700 0.173 0.000 2.399 582 N HA 0.318 5.059 4.740 0.002 0.000 0.259 582 N C 1.149 176.892 175.510 0.387 0.000 1.160 582 N CA 0.563 53.758 53.050 0.242 0.000 0.946 582 N CB -0.089 38.486 38.487 0.148 0.000 1.156 582 N HN 0.810 nan 8.380 nan 0.000 0.489 583 G N 3.048 112.025 108.800 0.294 0.000 2.221 583 G HA2 -0.256 3.705 3.960 0.002 0.000 0.265 583 G HA3 -0.256 3.705 3.960 0.002 0.000 0.265 583 G C -0.445 174.635 174.900 0.299 0.000 1.041 583 G CA -0.259 44.983 45.100 0.235 0.000 0.807 583 G HN 0.581 nan 8.290 nan 0.000 0.502 584 W N -0.128 121.247 121.300 0.124 0.000 2.218 584 W HA 0.646 5.307 4.660 0.001 0.000 0.326 584 W C 0.603 177.218 176.519 0.161 0.000 1.276 584 W CA -0.314 57.128 57.345 0.162 0.000 1.210 584 W CB 0.717 30.299 29.460 0.205 0.000 1.143 584 W HN 0.290 nan 8.180 nan 0.000 0.563 585 Q N 2.405 122.420 119.800 0.358 0.000 2.387 585 Q HA 0.681 5.022 4.340 0.002 0.000 0.273 585 Q C -1.217 175.000 176.000 0.361 0.000 1.089 585 Q CA -0.850 55.157 55.803 0.341 0.000 0.824 585 Q CB 1.910 30.857 28.738 0.348 0.000 1.367 585 Q HN 0.107 nan 8.270 nan 0.000 0.443 586 L N 2.990 124.432 121.223 0.365 0.000 2.404 586 L HA 0.647 4.988 4.340 0.002 0.000 0.272 586 L C -1.179 175.880 176.870 0.316 0.000 0.980 586 L CA -0.568 54.402 54.840 0.216 0.000 0.836 586 L CB -0.085 42.061 42.059 0.144 0.000 1.238 586 L HN 0.762 nan 8.230 nan 0.000 0.408 587 F N -0.881 119.077 119.950 0.014 0.000 2.630 587 F HA 0.536 5.064 4.527 0.002 0.000 0.325 587 F C 0.120 175.916 175.800 -0.007 0.000 1.184 587 F CA -0.911 57.082 58.000 -0.012 0.000 1.011 587 F CB 1.281 40.270 39.000 -0.019 0.000 1.268 587 F HN 0.236 nan 8.300 nan 0.000 0.480 588 S N 3.745 119.495 115.700 0.083 0.000 2.519 588 S HA 0.040 4.511 4.470 0.002 0.000 0.320 588 S C 0.263 174.955 174.600 0.154 0.000 1.179 588 S CA -0.424 57.855 58.200 0.133 0.000 1.173 588 S CB -0.203 63.020 63.200 0.038 0.000 1.224 588 S HN 0.489 nan 8.310 nan 0.000 0.542 589 K N 2.828 123.271 120.400 0.071 0.000 2.524 589 K HA 0.030 4.351 4.320 0.002 0.000 0.279 589 K C 0.867 177.497 176.600 0.050 0.000 0.993 589 K CA 0.221 56.522 56.287 0.024 0.000 1.030 589 K CB 0.158 32.531 32.500 -0.212 0.000 0.891 589 K HN 0.625 nan 8.250 nan 0.000 0.488 590 K N 1.452 121.885 120.400 0.055 0.000 2.380 590 K HA 0.004 4.325 4.320 0.002 0.000 0.267 590 K C 1.272 177.897 176.600 0.042 0.000 0.990 590 K CA 0.594 56.909 56.287 0.047 0.000 0.946 590 K CB -0.102 32.419 32.500 0.035 0.000 0.937 590 K HN 0.730 nan 8.250 nan 0.000 0.491 591 S N 0.223 115.950 115.700 0.046 0.000 2.407 591 S HA -0.303 4.168 4.470 0.002 0.000 0.235 591 S C 1.785 176.415 174.600 0.049 0.000 1.036 591 S CA 1.773 60.003 58.200 0.049 0.000 1.013 591 S CB -0.167 63.059 63.200 0.044 0.000 0.820 591 S HN 0.847 nan 8.310 nan 0.000 0.476 592 Q N 1.135 120.959 119.800 0.040 0.000 2.376 592 Q HA 0.128 4.469 4.340 0.002 0.000 0.206 592 Q C 1.458 177.480 176.000 0.036 0.000 0.921 592 Q CA 0.786 56.613 55.803 0.039 0.000 0.911 592 Q CB -0.277 28.481 28.738 0.034 0.000 1.032 592 Q HN 0.649 nan 8.270 nan 0.000 0.510 593 E N 1.231 121.451 120.200 0.034 0.000 2.285 593 E HA 0.089 4.440 4.350 0.002 0.000 0.194 593 E C 0.723 177.339 176.600 0.027 0.000 0.997 593 E CA 0.697 57.114 56.400 0.028 0.000 0.845 593 E CB 0.223 29.939 29.700 0.026 0.000 0.782 593 E HN 0.538 nan 8.360 nan 0.000 0.491 594 I N -2.710 117.881 120.570 0.036 0.000 2.686 594 I HA 0.415 4.586 4.170 0.002 0.000 0.295 594 I C -2.850 173.342 176.117 0.125 0.000 1.114 594 I CA -3.154 58.172 61.300 0.043 0.000 1.038 594 I CB 2.125 40.101 38.000 -0.040 0.000 1.238 594 I HN -0.357 nan 8.210 nan 0.000 0.420 595 P HA -0.039 nan 4.420 nan 0.000 0.259 595 P C -0.970 176.517 177.300 0.313 0.000 1.163 595 P CA 0.453 63.729 63.100 0.293 0.000 0.760 595 P CB 0.376 32.308 31.700 0.387 0.000 0.762 596 Q N 1.923 121.819 119.800 0.160 0.000 2.205 596 Q HA 0.184 4.525 4.340 0.002 0.000 0.249 596 Q C 0.815 176.681 176.000 -0.223 0.000 0.948 596 Q CA -0.583 55.188 55.803 -0.052 0.000 0.895 596 Q CB 1.142 29.882 28.738 0.003 0.000 1.249 596 Q HN 0.516 nan 8.270 nan 0.000 0.458 597 Q N -0.073 119.377 119.800 -0.582 0.000 2.526 597 Q HA 0.225 4.566 4.340 0.002 0.000 0.207 597 Q C 0.151 176.147 176.000 -0.008 0.000 1.078 597 Q CA -0.147 55.412 55.803 -0.407 0.000 1.041 597 Q CB 0.758 29.256 28.738 -0.400 0.000 1.228 597 Q HN 0.519 nan 8.270 nan 0.000 0.603 598 M N -0.847 118.813 119.600 0.101 0.000 2.060 598 M HA 0.188 4.669 4.480 0.002 0.000 0.273 598 M C -0.486 175.868 176.300 0.090 0.000 1.139 598 M CA 0.250 55.605 55.300 0.092 0.000 1.091 598 M CB 0.603 33.270 32.600 0.112 0.000 1.860 598 M HN 0.670 nan 8.290 nan 0.000 0.638 599 N N 0.570 119.338 118.700 0.114 0.000 2.425 599 N HA 0.335 5.076 4.740 0.002 0.000 0.268 599 N C 0.952 176.520 175.510 0.095 0.000 0.991 599 N CA -0.175 52.922 53.050 0.079 0.000 0.931 599 N CB 2.062 40.566 38.487 0.027 0.000 1.130 599 N HN 0.139 nan 8.380 nan 0.000 0.493 600 G N 1.213 110.096 108.800 0.139 0.000 2.446 600 G HA2 -0.332 3.629 3.960 0.002 0.000 0.217 600 G HA3 -0.332 3.629 3.960 0.002 0.000 0.217 600 G C 1.574 176.595 174.900 0.202 0.000 1.168 600 G CA 1.174 46.432 45.100 0.264 0.000 0.771 600 G HN 0.619 nan 8.290 nan 0.000 0.551 601 S N 0.766 116.329 115.700 -0.228 0.000 2.444 601 S HA -0.178 4.293 4.470 0.002 0.000 0.244 601 S C 1.400 175.712 174.600 -0.479 0.000 1.025 601 S CA 1.847 59.307 58.200 -1.233 0.000 0.995 601 S CB -0.261 61.846 63.200 -1.821 0.000 0.781 601 S HN 0.361 nan 8.310 nan 0.000 0.496 602 D N 0.943 121.266 120.400 -0.128 0.000 2.328 602 D HA 0.167 4.808 4.640 0.002 0.000 0.221 602 D C 1.915 178.350 176.300 0.225 0.000 1.072 602 D CA 0.606 54.627 54.000 0.036 0.000 0.850 602 D CB -0.240 40.650 40.800 0.150 0.000 0.922 602 D HN 0.722 nan 8.370 nan 0.000 0.516 603 C N -0.495 118.934 119.300 0.213 0.000 2.413 603 C HA 0.000 4.461 4.460 0.002 0.000 0.276 603 C C 2.756 177.817 174.990 0.118 0.000 1.248 603 C CA 0.763 59.896 59.018 0.192 0.000 1.742 603 C CB -1.274 26.528 27.740 0.104 0.000 2.017 603 C HN 0.292 nan 8.230 nan 0.000 0.481 604 G N 0.782 109.615 108.800 0.056 0.000 2.440 604 G HA2 -0.134 3.827 3.960 0.002 0.000 0.218 604 G HA3 -0.134 3.827 3.960 0.002 0.000 0.218 604 G C 1.624 176.330 174.900 -0.323 0.000 1.154 604 G CA 1.286 46.204 45.100 -0.302 0.000 0.767 604 G HN 0.463 nan 8.290 nan 0.000 0.552 605 M N -0.185 119.259 119.600 -0.260 0.000 2.067 605 M HA 0.058 4.539 4.480 0.002 0.000 0.260 605 M C 2.427 178.441 176.300 -0.475 0.000 1.069 605 M CA 0.974 56.029 55.300 -0.409 0.000 1.117 605 M CB -1.273 31.097 32.600 -0.383 0.000 1.334 605 M HN 0.243 nan 8.290 nan 0.000 0.407 606 F N 0.809 120.533 119.950 -0.378 0.000 2.043 606 F HA -0.307 4.221 4.527 0.001 0.000 0.297 606 F C 2.675 178.022 175.800 -0.755 0.000 1.118 606 F CA 2.079 59.738 58.000 -0.568 0.000 1.202 606 F CB -0.990 37.750 39.000 -0.433 0.000 0.965 606 F HN 0.222 nan 8.300 nan 0.000 0.482 607 A N -1.008 121.674 122.820 -0.231 0.000 1.883 607 A HA -0.243 4.078 4.320 0.002 0.000 0.217 607 A C 2.294 179.777 177.584 -0.169 0.000 1.186 607 A CA 1.914 53.880 52.037 -0.119 0.000 0.624 607 A CB -1.556 17.419 19.000 -0.041 0.000 0.822 607 A HN 0.541 nan 8.150 nan 0.000 0.444 608 C N -0.704 118.421 119.300 -0.293 0.000 2.425 608 C HA -0.042 4.419 4.460 0.002 0.000 0.277 608 C C 2.716 177.570 174.990 -0.227 0.000 1.280 608 C CA 1.290 60.146 59.018 -0.271 0.000 1.744 608 C CB -0.698 26.688 27.740 -0.591 0.000 1.989 608 C HN 0.495 nan 8.230 nan 0.000 0.491 609 K N -0.342 119.797 120.400 -0.434 0.000 2.137 609 K HA 0.042 4.363 4.320 0.002 0.000 0.202 609 K C 1.716 178.322 176.600 0.011 0.000 1.052 609 K CA 1.038 57.040 56.287 -0.474 0.000 0.961 609 K CB -0.770 31.007 32.500 -1.205 0.000 0.741 609 K HN 0.483 nan 8.250 nan 0.000 0.452 610 Y N 1.728 122.087 120.300 0.098 0.000 2.069 610 Y HA -0.261 4.290 4.550 0.002 0.000 0.278 610 Y C 2.506 178.324 175.900 -0.137 0.000 1.175 610 Y CA 1.012 59.095 58.100 -0.028 0.000 1.134 610 Y CB -1.382 36.948 38.460 -0.216 0.000 0.965 610 Y HN 0.072 nan 8.280 nan 0.000 0.498 611 A N -0.034 122.813 122.820 0.044 0.000 1.892 611 A HA -0.278 4.042 4.320 0.002 0.000 0.218 611 A C 2.138 179.715 177.584 -0.012 0.000 1.188 611 A CA 2.119 54.144 52.037 -0.020 0.000 0.631 611 A CB -1.039 17.951 19.000 -0.016 0.000 0.822 611 A HN 0.473 nan 8.150 nan 0.000 0.447 612 D N -0.413 120.003 120.400 0.026 0.000 2.106 612 D HA -0.171 4.470 4.640 0.002 0.000 0.191 612 D C 1.960 178.276 176.300 0.027 0.000 0.997 612 D CA 1.822 55.832 54.000 0.016 0.000 0.834 612 D CB -0.668 40.147 40.800 0.025 0.000 0.956 612 D HN 0.412 nan 8.370 nan 0.000 0.448 613 C N -0.009 119.338 119.300 0.078 0.000 2.413 613 C HA -0.111 4.350 4.460 0.002 0.000 0.277 613 C C 2.916 177.929 174.990 0.039 0.000 1.228 613 C CA 0.580 59.657 59.018 0.098 0.000 1.731 613 C CB -1.198 26.640 27.740 0.162 0.000 2.042 613 C HN 0.423 nan 8.230 nan 0.000 0.468 614 I N 1.560 122.128 120.570 -0.002 0.000 2.127 614 I HA -0.240 3.931 4.170 0.002 0.000 0.241 614 I C 2.732 178.845 176.117 -0.007 0.000 1.075 614 I CA 2.307 63.596 61.300 -0.018 0.000 1.334 614 I CB -1.044 36.916 38.000 -0.067 0.000 1.040 614 I HN 0.483 nan 8.210 nan 0.000 0.405 615 T N -1.440 113.100 114.554 -0.023 0.000 2.897 615 T HA -0.175 4.176 4.350 0.002 0.000 0.271 615 T C 1.795 176.487 174.700 -0.012 0.000 1.084 615 T CA 1.067 63.150 62.100 -0.029 0.000 1.123 615 T CB -0.206 68.623 68.868 -0.066 0.000 0.865 615 T HN 0.235 nan 8.240 nan 0.000 0.496 616 K N 0.079 120.481 120.400 0.002 0.000 2.323 616 K HA 0.025 4.346 4.320 0.002 0.000 0.197 616 K C 0.693 177.307 176.600 0.023 0.000 1.043 616 K CA 0.663 56.959 56.287 0.015 0.000 0.997 616 K CB 0.152 32.670 32.500 0.029 0.000 0.807 616 K HN 0.371 nan 8.250 nan 0.000 0.497 617 D N 0.032 120.447 120.400 0.025 0.000 2.139 617 D HA -0.177 4.464 4.640 0.002 0.000 0.166 617 D C 0.195 176.515 176.300 0.034 0.000 1.145 617 D CA 1.041 55.058 54.000 0.029 0.000 1.097 617 D CB -0.625 40.191 40.800 0.028 0.000 1.164 617 D HN 0.398 nan 8.370 nan 0.000 0.513 618 R N 2.183 122.706 120.500 0.039 0.000 2.784 618 R HA 0.414 4.755 4.340 0.002 0.000 0.266 618 R C -2.414 173.915 176.300 0.048 0.000 1.044 618 R CA -0.548 55.579 56.100 0.044 0.000 1.151 618 R CB -0.229 30.105 30.300 0.056 0.000 1.037 618 R HN 0.025 nan 8.270 nan 0.000 0.478 619 P HA 0.151 nan 4.420 nan 0.000 0.279 619 P C -0.539 176.778 177.300 0.029 0.000 1.252 619 P CA -0.623 62.496 63.100 0.032 0.000 0.811 619 P CB 0.614 32.328 31.700 0.022 0.000 1.035 620 I N 2.257 122.818 120.570 -0.016 0.000 2.593 620 I HA -0.040 4.131 4.170 0.002 0.000 0.304 620 I C 1.204 177.198 176.117 -0.204 0.000 1.176 620 I CA 0.572 61.798 61.300 -0.124 0.000 1.533 620 I CB -1.358 36.540 38.000 -0.169 0.000 1.492 620 I HN 0.293 nan 8.210 nan 0.000 0.704 621 N N 7.102 125.760 118.700 -0.070 0.000 3.025 621 N HA 0.362 5.103 4.740 0.002 0.000 0.315 621 N C -0.712 174.886 175.510 0.146 0.000 1.511 621 N CA -0.484 52.575 53.050 0.016 0.000 1.097 621 N CB 0.410 38.939 38.487 0.070 0.000 1.395 621 N HN 0.346 nan 8.380 nan 0.000 0.511 622 F N -1.493 118.531 119.950 0.125 0.000 2.741 622 F HA 0.686 5.214 4.527 0.002 0.000 0.313 622 F C -0.985 174.892 175.800 0.129 0.000 1.153 622 F CA -1.005 56.996 58.000 0.002 0.000 0.931 622 F CB 1.000 40.028 39.000 0.046 0.000 1.335 622 F HN -0.022 nan 8.300 nan 0.000 0.460 623 T N -2.219 112.674 114.554 0.564 0.000 2.887 623 T HA 0.317 4.668 4.350 0.002 0.000 0.292 623 T C 0.473 175.470 174.700 0.495 0.000 1.087 623 T CA -0.222 62.196 62.100 0.529 0.000 1.009 623 T CB 1.732 70.834 68.868 0.390 0.000 1.203 623 T HN 0.927 nan 8.240 nan 0.000 0.518 624 Q N 0.848 120.912 119.800 0.440 0.000 2.197 624 Q HA -0.242 4.099 4.340 0.002 0.000 0.211 624 Q C 2.619 178.707 176.000 0.146 0.000 0.993 624 Q CA 3.319 59.325 55.803 0.338 0.000 0.883 624 Q CB -1.288 27.674 28.738 0.374 0.000 0.916 624 Q HN 0.904 nan 8.270 nan 0.000 0.418 625 Q N -0.225 119.640 119.800 0.108 0.000 2.152 625 Q HA -0.234 4.107 4.340 0.002 0.000 0.206 625 Q C 1.689 177.530 176.000 -0.264 0.000 0.985 625 Q CA 2.205 57.949 55.803 -0.098 0.000 0.863 625 Q CB -1.315 27.310 28.738 -0.189 0.000 0.904 625 Q HN 0.915 nan 8.270 nan 0.000 0.422 626 H N -0.667 118.296 119.070 -0.178 0.000 2.547 626 H HA 0.217 4.774 4.556 0.002 0.000 0.266 626 H C 1.865 176.866 175.328 -0.543 0.000 0.988 626 H CA 0.744 56.507 56.048 -0.475 0.000 1.147 626 H CB 0.283 29.578 29.762 -0.778 0.000 1.365 626 H HN 0.362 nan 8.280 nan 0.000 0.589 627 M N 0.255 119.751 119.600 -0.173 0.000 2.132 627 M HA -0.016 4.465 4.480 0.002 0.000 0.263 627 M C -0.690 175.550 176.300 -0.102 0.000 1.065 627 M CA 0.981 56.209 55.300 -0.119 0.000 1.122 627 M CB -1.389 31.154 32.600 -0.096 0.000 1.365 627 M HN 0.183 nan 8.290 nan 0.000 0.411 628 P HA -0.193 nan 4.420 nan 0.000 0.215 628 P C 1.598 178.856 177.300 -0.070 0.000 1.157 628 P CA 1.239 64.294 63.100 -0.074 0.000 0.868 628 P CB -0.440 31.206 31.700 -0.090 0.000 0.788 629 Y N -0.400 119.757 120.300 -0.238 0.000 2.114 629 Y HA -0.257 4.294 4.550 0.002 0.000 0.282 629 Y C 1.972 177.766 175.900 -0.176 0.000 1.165 629 Y CA 1.572 59.520 58.100 -0.255 0.000 1.148 629 Y CB -1.279 36.941 38.460 -0.400 0.000 0.972 629 Y HN -0.173 nan 8.280 nan 0.000 0.504 630 F N 0.656 120.340 119.950 -0.442 0.000 2.269 630 F HA -0.102 4.426 4.527 0.001 0.000 0.301 630 F C 2.384 177.921 175.800 -0.438 0.000 1.082 630 F CA 1.344 58.988 58.000 -0.593 0.000 1.360 630 F CB -0.733 37.940 39.000 -0.545 0.000 1.041 630 F HN 0.085 nan 8.300 nan 0.000 0.512 631 R N 0.199 120.628 120.500 -0.119 0.000 2.055 631 R HA -0.089 4.252 4.340 0.002 0.000 0.228 631 R C 2.171 178.431 176.300 -0.066 0.000 1.143 631 R CA 1.132 57.167 56.100 -0.107 0.000 0.945 631 R CB -0.404 29.850 30.300 -0.076 0.000 0.841 631 R HN 0.145 nan 8.270 nan 0.000 0.429 632 K N 0.548 120.911 120.400 -0.061 0.000 2.052 632 K HA -0.255 4.066 4.320 0.002 0.000 0.215 632 K C 2.240 178.833 176.600 -0.012 0.000 1.053 632 K CA 1.752 58.034 56.287 -0.008 0.000 0.934 632 K CB -0.256 32.228 32.500 -0.027 0.000 0.717 632 K HN 0.108 nan 8.250 nan 0.000 0.450 633 R N 0.864 121.259 120.500 -0.176 0.000 2.096 633 R HA -0.110 4.231 4.340 0.002 0.000 0.235 633 R C 2.306 178.616 176.300 0.016 0.000 1.127 633 R CA 1.515 57.524 56.100 -0.151 0.000 0.968 633 R CB -0.124 29.900 30.300 -0.459 0.000 0.861 633 R HN 0.248 nan 8.270 nan 0.000 0.440 634 M N 0.122 119.683 119.600 -0.065 0.000 2.200 634 M HA -0.122 4.359 4.480 0.002 0.000 0.265 634 M C 1.883 178.201 176.300 0.029 0.000 1.066 634 M CA 1.169 56.441 55.300 -0.047 0.000 1.127 634 M CB 0.195 32.662 32.600 -0.223 0.000 1.379 634 M HN 0.055 nan 8.290 nan 0.000 0.420 635 V N -0.250 119.694 119.914 0.049 0.000 2.282 635 V HA -0.335 3.786 4.120 0.002 0.000 0.249 635 V C 1.873 178.024 176.094 0.096 0.000 1.057 635 V CA 2.490 64.822 62.300 0.053 0.000 1.032 635 V CB -0.870 31.031 31.823 0.131 0.000 0.645 635 V HN 0.789 nan 8.190 nan 0.000 0.447 636 W N 0.887 122.202 121.300 0.026 0.000 2.354 636 W HA -0.174 4.487 4.660 0.001 0.000 0.315 636 W C 2.513 179.107 176.519 0.125 0.000 1.206 636 W CA 2.076 59.475 57.345 0.089 0.000 1.290 636 W CB -0.184 29.295 29.460 0.033 0.000 1.152 636 W HN 0.268 nan 8.180 nan 0.000 0.489 637 E N -0.114 120.339 120.200 0.421 0.000 2.070 637 E HA -0.315 4.036 4.350 0.002 0.000 0.197 637 E C 2.139 178.799 176.600 0.099 0.000 1.004 637 E CA 1.683 58.254 56.400 0.285 0.000 0.805 637 E CB -0.685 29.207 29.700 0.320 0.000 0.744 637 E HN 0.285 nan 8.360 nan 0.000 0.451 638 I N 1.035 121.642 120.570 0.061 0.000 2.546 638 I HA -0.164 4.006 4.170 0.002 0.000 0.255 638 I C 1.777 177.791 176.117 -0.171 0.000 1.163 638 I CA 1.047 62.329 61.300 -0.030 0.000 1.457 638 I CB -0.089 37.791 38.000 -0.200 0.000 1.092 638 I HN 0.150 nan 8.210 nan 0.000 0.434 639 L N -0.314 120.769 121.223 -0.234 0.000 2.376 639 L HA -0.152 4.189 4.340 0.002 0.000 0.219 639 L C 1.618 178.197 176.870 -0.484 0.000 1.133 639 L CA 0.817 55.441 54.840 -0.361 0.000 0.816 639 L CB -0.544 41.277 42.059 -0.396 0.000 0.933 639 L HN 0.297 nan 8.230 nan 0.000 0.449 640 H N -1.815 116.990 119.070 -0.442 0.000 2.755 640 H HA 0.230 4.787 4.556 0.002 0.000 0.273 640 H C 0.301 175.496 175.328 -0.222 0.000 1.055 640 H CA -0.378 55.394 56.048 -0.459 0.000 1.191 640 H CB 0.515 29.700 29.762 -0.962 0.000 1.536 640 H HN -0.064 nan 8.280 nan 0.000 0.529 641 R N 1.080 121.579 120.500 -0.003 0.000 3.251 641 R HA -0.193 4.148 4.340 0.002 0.000 0.249 641 R C -1.093 175.257 176.300 0.083 0.000 0.949 641 R CA 0.491 56.661 56.100 0.117 0.000 0.645 641 R CB -1.068 29.264 30.300 0.053 0.000 1.065 641 R HN 0.294 nan 8.270 nan 0.000 0.452 642 K N 0.834 121.285 120.400 0.086 0.000 2.581 642 K HA 0.387 4.708 4.320 0.002 0.000 0.249 642 K C -0.973 175.753 176.600 0.209 0.000 0.966 642 K CA -0.634 55.727 56.287 0.122 0.000 0.811 642 K CB 1.147 33.713 32.500 0.110 0.000 1.223 642 K HN 0.135 nan 8.250 nan 0.000 0.438 643 L N 5.243 126.564 121.223 0.164 0.000 2.334 643 L HA 0.469 4.810 4.340 0.002 0.000 0.277 643 L C 0.327 177.307 176.870 0.183 0.000 1.075 643 L CA -0.945 53.995 54.840 0.166 0.000 0.804 643 L CB 0.798 42.894 42.059 0.062 0.000 1.174 643 L HN 0.532 nan 8.230 nan 0.000 0.438 644 L N 0.000 121.333 121.223 0.183 0.000 2.949 644 L HA 0.000 4.341 4.340 0.002 0.000 0.249 644 L CA 0.000 54.915 54.840 0.125 0.000 0.813 644 L CB 0.000 42.099 42.059 0.067 0.000 0.961 644 L HN 0.000 nan 8.230 nan 0.000 0.502