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 1bs8_1_B DATA FIRST_RESID 501 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKARA 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 501 S HA 0.000 nan 4.470 nan 0.000 0.327 501 S C 0.000 174.619 174.600 0.032 0.000 1.055 501 S CA 0.000 58.218 58.200 0.029 0.000 1.107 501 S CB 0.000 63.211 63.200 0.018 0.000 0.593 502 V N 3.015 122.946 119.914 0.029 0.000 2.432 502 V HA 0.372 4.492 4.120 0.000 0.000 0.271 502 V C -0.066 176.033 176.094 0.009 0.000 1.046 502 V CA -0.378 61.937 62.300 0.026 0.000 0.945 502 V CB 0.331 32.173 31.823 0.032 0.000 0.992 502 V HN 0.683 nan 8.190 nan 0.000 0.471 503 L N 3.767 124.989 121.223 -0.002 0.000 2.379 503 L HA 0.465 4.805 4.340 0.000 0.000 0.269 503 L C 0.507 177.364 176.870 -0.021 0.000 1.084 503 L CA -0.381 54.449 54.840 -0.017 0.000 0.802 503 L CB 0.596 42.636 42.059 -0.030 0.000 1.175 503 L HN 0.557 nan 8.230 nan 0.000 0.448 504 Q N 1.308 121.089 119.800 -0.031 0.000 2.297 504 Q HA 0.192 4.532 4.340 0.000 0.000 0.267 504 Q C -1.064 174.904 176.000 -0.052 0.000 1.006 504 Q CA -0.333 55.443 55.803 -0.045 0.000 0.896 504 Q CB 1.242 29.947 28.738 -0.056 0.000 1.186 504 Q HN 0.440 nan 8.270 nan 0.000 0.392 505 V N 6.306 126.193 119.914 -0.046 0.000 2.432 505 V HA 0.167 4.287 4.120 0.000 0.000 0.271 505 V C 0.436 176.494 176.094 -0.060 0.000 1.046 505 V CA -0.365 61.924 62.300 -0.019 0.000 0.945 505 V CB 0.832 32.692 31.823 0.062 0.000 0.992 505 V HN 0.692 nan 8.190 nan 0.000 0.471 506 L N 6.011 127.218 121.223 -0.026 0.000 2.456 506 L HA 0.336 4.676 4.340 0.000 0.000 0.272 506 L C 0.337 177.298 176.870 0.153 0.000 1.189 506 L CA 0.093 54.925 54.840 -0.014 0.000 0.846 506 L CB -0.119 41.946 42.059 0.011 0.000 1.111 506 L HN 0.665 nan 8.230 nan 0.000 0.475 507 H N 2.135 121.205 119.070 0.001 0.000 2.651 507 H HA 0.470 5.026 4.556 0.000 0.000 0.353 507 H C -0.083 175.246 175.328 0.002 0.000 1.178 507 H CA -1.255 54.797 56.048 0.007 0.000 1.224 507 H CB 2.156 31.924 29.762 0.010 0.000 1.702 507 H HN 0.552 nan 8.280 nan 0.000 0.550 508 I N 0.564 121.205 120.570 0.118 0.000 2.692 508 I HA 0.140 4.310 4.170 0.000 0.000 0.284 508 I C -1.999 174.153 176.117 0.058 0.000 1.159 508 I CA -1.702 59.629 61.300 0.051 0.000 1.423 508 I CB 0.640 38.637 38.000 -0.004 0.000 1.380 508 I HN 0.461 nan 8.210 nan 0.000 0.580 509 P HA 0.131 nan 4.420 nan 0.000 0.248 509 P C -0.430 176.878 177.300 0.013 0.000 1.708 509 P CA -0.122 62.986 63.100 0.013 0.000 1.062 509 P CB -0.058 31.643 31.700 0.002 0.000 1.562 510 D N 1.196 121.612 120.400 0.027 0.000 2.487 510 D HA -0.047 4.593 4.640 0.000 0.000 0.243 510 D C 0.809 177.118 176.300 0.014 0.000 1.154 510 D CA 0.508 54.520 54.000 0.020 0.000 0.876 510 D CB 0.967 41.784 40.800 0.028 0.000 1.161 510 D HN 0.154 nan 8.370 nan 0.000 0.478 511 E N 2.522 122.723 120.200 0.003 0.000 2.435 511 E HA -0.051 4.299 4.350 0.000 0.000 0.195 511 E C 1.690 178.284 176.600 -0.010 0.000 1.029 511 E CA 0.122 56.517 56.400 -0.008 0.000 0.865 511 E CB 0.369 30.058 29.700 -0.019 0.000 0.833 511 E HN 0.400 nan 8.360 nan 0.000 0.510 512 R N 0.123 120.626 120.500 0.004 0.000 2.193 512 R HA -0.106 4.234 4.340 0.000 0.000 0.229 512 R C 1.571 177.923 176.300 0.085 0.000 1.110 512 R CA 0.511 56.623 56.100 0.019 0.000 0.988 512 R CB -0.039 30.309 30.300 0.080 0.000 0.871 512 R HN 0.083 nan 8.270 nan 0.000 0.458 513 L N 0.831 122.096 121.223 0.071 0.000 2.362 513 L HA -0.106 4.234 4.340 0.000 0.000 0.219 513 L C 1.484 178.398 176.870 0.073 0.000 1.134 513 L CA 1.571 56.463 54.840 0.087 0.000 0.807 513 L CB -0.318 41.781 42.059 0.068 0.000 0.927 513 L HN 0.093 nan 8.230 nan 0.000 0.447 514 R N -0.499 120.018 120.500 0.029 0.000 2.427 514 R HA 0.173 4.513 4.340 0.000 0.000 0.262 514 R C 0.243 176.537 176.300 -0.011 0.000 0.943 514 R CA -0.125 55.977 56.100 0.003 0.000 1.081 514 R CB -0.105 30.183 30.300 -0.020 0.000 1.166 514 R HN 0.249 nan 8.270 nan 0.000 0.534 515 K N 1.072 121.462 120.400 -0.016 0.000 2.218 515 K HA 0.282 4.602 4.320 0.000 0.000 0.276 515 K C -0.266 176.345 176.600 0.018 0.000 1.022 515 K CA -0.358 55.888 56.287 -0.069 0.000 0.946 515 K CB 1.925 34.243 32.500 -0.304 0.000 1.000 515 K HN -0.235 nan 8.250 nan 0.000 0.468 516 V N 2.997 122.912 119.914 0.001 0.000 2.406 516 V HA 0.207 4.327 4.120 0.000 0.000 0.272 516 V C 0.192 176.320 176.094 0.055 0.000 1.043 516 V CA -0.629 61.690 62.300 0.031 0.000 0.915 516 V CB 1.025 32.852 31.823 0.008 0.000 0.988 516 V HN 0.906 nan 8.190 nan 0.000 0.466 517 A N 6.475 129.347 122.820 0.086 0.000 2.407 517 A HA 0.430 4.750 4.320 0.000 0.000 0.248 517 A C 0.325 177.944 177.584 0.058 0.000 1.082 517 A CA -0.284 51.813 52.037 0.099 0.000 0.785 517 A CB 0.228 19.276 19.000 0.080 0.000 1.020 517 A HN 0.822 nan 8.150 nan 0.000 0.489 518 K N 2.266 122.701 120.400 0.058 0.000 2.098 518 K HA 0.431 4.751 4.320 0.000 0.000 0.261 518 K C -2.636 173.979 176.600 0.025 0.000 0.987 518 K CA -1.730 54.577 56.287 0.034 0.000 0.916 518 K CB 0.718 33.238 32.500 0.033 0.000 1.039 518 K HN 0.479 nan 8.250 nan 0.000 0.455 519 P HA 0.031 nan 4.420 nan 0.000 0.275 519 P C -0.265 177.041 177.300 0.010 0.000 1.228 519 P CA -0.412 62.694 63.100 0.010 0.000 0.786 519 P CB 0.552 32.255 31.700 0.005 0.000 0.927 520 V N 3.790 123.708 119.914 0.008 0.000 2.485 520 V HA -0.051 4.069 4.120 0.000 0.000 0.287 520 V C 1.764 177.863 176.094 0.009 0.000 1.022 520 V CA 0.710 63.015 62.300 0.009 0.000 1.067 520 V CB -0.379 31.449 31.823 0.009 0.000 0.967 520 V HN 0.584 nan 8.190 nan 0.000 0.479 521 E N 3.628 123.834 120.200 0.010 0.000 2.318 521 E HA 0.073 4.423 4.350 0.000 0.000 0.193 521 E C 0.582 177.188 176.600 0.010 0.000 0.998 521 E CA 0.254 56.659 56.400 0.009 0.000 0.859 521 E CB 0.848 30.554 29.700 0.009 0.000 0.812 521 E HN 0.795 nan 8.360 nan 0.000 0.492 522 E N 0.629 120.836 120.200 0.012 0.000 2.397 522 E HA 0.145 4.495 4.350 0.000 0.000 0.293 522 E C -1.520 175.090 176.600 0.017 0.000 0.930 522 E CA -0.280 56.128 56.400 0.015 0.000 0.793 522 E CB 2.131 31.839 29.700 0.013 0.000 1.259 522 E HN -0.175 nan 8.360 nan 0.000 0.406 523 V N 5.670 125.597 119.914 0.022 0.000 2.326 523 V HA 0.121 4.241 4.120 0.000 0.000 0.249 523 V C 0.107 176.217 176.094 0.026 0.000 1.114 523 V CA -0.067 62.249 62.300 0.027 0.000 1.028 523 V CB -0.930 30.915 31.823 0.037 0.000 1.170 523 V HN 0.545 nan 8.190 nan 0.000 0.494 524 N N 4.211 122.925 118.700 0.023 0.000 3.124 524 N HA 0.610 5.350 4.740 0.000 0.000 0.350 524 N C 0.987 176.510 175.510 0.022 0.000 1.411 524 N CA -0.217 52.846 53.050 0.021 0.000 0.729 524 N CB 0.771 39.268 38.487 0.017 0.000 1.379 524 N HN 0.192 nan 8.380 nan 0.000 0.599 525 A N -1.146 121.686 122.820 0.020 0.000 2.067 525 A HA -0.067 4.253 4.320 0.000 0.000 0.217 525 A C 1.813 179.409 177.584 0.020 0.000 1.156 525 A CA 1.073 53.123 52.037 0.021 0.000 0.683 525 A CB -0.935 18.076 19.000 0.018 0.000 0.808 525 A HN 0.806 nan 8.150 nan 0.000 0.455 526 E N 0.076 120.286 120.200 0.016 0.000 2.106 526 E HA -0.151 4.199 4.350 0.000 0.000 0.192 526 E C 1.525 178.133 176.600 0.013 0.000 0.984 526 E CA 1.126 57.534 56.400 0.013 0.000 0.806 526 E CB -0.092 29.614 29.700 0.010 0.000 0.750 526 E HN 0.473 nan 8.360 nan 0.000 0.458 527 I N 1.240 121.819 120.570 0.016 0.000 2.439 527 I HA -0.181 3.989 4.170 0.000 0.000 0.251 527 I C 2.286 178.418 176.117 0.025 0.000 1.139 527 I CA 1.142 62.452 61.300 0.015 0.000 1.438 527 I CB -1.031 36.980 38.000 0.018 0.000 1.085 527 I HN 0.244 nan 8.210 nan 0.000 0.427 528 Q N 0.116 119.936 119.800 0.034 0.000 2.172 528 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 528 Q C 2.343 178.375 176.000 0.053 0.000 0.964 528 Q CA 0.996 56.828 55.803 0.049 0.000 0.855 528 Q CB -0.078 28.688 28.738 0.046 0.000 0.918 528 Q HN 0.387 nan 8.270 nan 0.000 0.444 529 R N 0.781 121.304 120.500 0.038 0.000 2.092 529 R HA -0.104 4.236 4.340 0.000 0.000 0.231 529 R C 2.038 178.357 176.300 0.031 0.000 1.119 529 R CA 0.956 57.078 56.100 0.036 0.000 0.970 529 R CB -0.119 30.196 30.300 0.025 0.000 0.864 529 R HN 0.217 nan 8.270 nan 0.000 0.440 530 I N 0.326 120.905 120.570 0.015 0.000 2.163 530 I HA -0.288 3.882 4.170 0.000 0.000 0.243 530 I C 2.256 178.365 176.117 -0.013 0.000 1.085 530 I CA 1.159 62.454 61.300 -0.007 0.000 1.347 530 I CB -0.220 37.767 38.000 -0.022 0.000 1.044 530 I HN 0.035 nan 8.210 nan 0.000 0.408 531 V N 0.874 120.792 119.914 0.008 0.000 2.287 531 V HA -0.313 3.807 4.120 0.000 0.000 0.248 531 V C 2.030 178.192 176.094 0.113 0.000 1.053 531 V CA 2.141 64.447 62.300 0.009 0.000 1.027 531 V CB -0.706 31.163 31.823 0.076 0.000 0.646 531 V HN 0.410 nan 8.190 nan 0.000 0.447 532 D N -0.200 120.298 120.400 0.164 0.000 2.144 532 D HA -0.141 4.499 4.640 0.000 0.000 0.199 532 D C 1.893 178.297 176.300 0.174 0.000 0.984 532 D CA 1.222 55.354 54.000 0.221 0.000 0.834 532 D CB -0.318 40.564 40.800 0.136 0.000 0.955 532 D HN 0.415 nan 8.370 nan 0.000 0.465 533 D N -0.399 120.052 120.400 0.085 0.000 2.149 533 D HA -0.013 4.627 4.640 0.000 0.000 0.201 533 D C 2.125 178.438 176.300 0.021 0.000 0.972 533 D CA 0.504 54.534 54.000 0.051 0.000 0.835 533 D CB -0.141 40.669 40.800 0.018 0.000 0.966 533 D HN 0.212 nan 8.370 nan 0.000 0.476 534 M N -0.574 119.000 119.600 -0.043 0.000 2.159 534 M HA -0.115 4.365 4.480 0.000 0.000 0.263 534 M C 1.794 177.988 176.300 -0.178 0.000 1.063 534 M CA 0.908 56.125 55.300 -0.138 0.000 1.110 534 M CB -0.159 32.301 32.600 -0.233 0.000 1.374 534 M HN -0.059 nan 8.290 nan 0.000 0.411 535 F N 0.945 120.847 119.950 -0.080 0.000 2.075 535 F HA -0.207 4.320 4.527 0.000 0.000 0.297 535 F C 2.453 178.200 175.800 -0.089 0.000 1.113 535 F CA 1.634 59.539 58.000 -0.159 0.000 1.218 535 F CB -0.760 38.230 39.000 -0.017 0.000 0.984 535 F HN 0.175 nan 8.300 nan 0.000 0.472 536 E N -0.587 119.776 120.200 0.270 0.000 2.070 536 E HA -0.232 4.118 4.350 0.000 0.000 0.197 536 E C 2.084 178.769 176.600 0.142 0.000 1.004 536 E CA 2.113 58.648 56.400 0.225 0.000 0.805 536 E CB -0.188 29.601 29.700 0.149 0.000 0.744 536 E HN 0.339 nan 8.360 nan 0.000 0.451 537 T N 0.875 115.465 114.554 0.061 0.000 2.777 537 T HA -0.169 4.181 4.350 0.000 0.000 0.266 537 T C 1.782 176.484 174.700 0.003 0.000 1.040 537 T CA 1.271 63.385 62.100 0.023 0.000 1.141 537 T CB -0.144 68.714 68.868 -0.016 0.000 0.868 537 T HN 0.216 nan 8.240 nan 0.000 0.444 538 M N -0.166 119.392 119.600 -0.069 0.000 2.132 538 M HA -0.109 4.371 4.480 0.000 0.000 0.263 538 M C 1.814 178.079 176.300 -0.059 0.000 1.065 538 M CA 1.703 56.925 55.300 -0.129 0.000 1.122 538 M CB -0.184 32.245 32.600 -0.283 0.000 1.365 538 M HN 0.210 nan 8.290 nan 0.000 0.411 539 Y N 0.209 120.563 120.300 0.090 0.000 2.242 539 Y HA -0.038 4.512 4.550 0.000 0.000 0.291 539 Y C 2.685 178.614 175.900 0.048 0.000 1.137 539 Y CA 1.199 59.343 58.100 0.072 0.000 1.181 539 Y CB -1.312 37.194 38.460 0.077 0.000 0.989 539 Y HN 0.354 nan 8.280 nan 0.000 0.527 540 A N 0.259 123.197 122.820 0.197 0.000 1.877 540 A HA -0.147 4.173 4.320 0.000 0.000 0.216 540 A C 1.849 179.486 177.584 0.089 0.000 1.186 540 A CA 1.781 53.890 52.037 0.119 0.000 0.620 540 A CB -0.415 18.639 19.000 0.091 0.000 0.822 540 A HN 0.375 nan 8.150 nan 0.000 0.443 541 E N 0.111 120.356 120.200 0.074 0.000 2.476 541 E HA 0.058 4.408 4.350 0.000 0.000 0.191 541 E C -0.584 176.053 176.600 0.061 0.000 1.064 541 E CA 0.347 56.785 56.400 0.062 0.000 0.866 541 E CB -0.362 29.372 29.700 0.056 0.000 0.952 541 E HN 0.730 nan 8.360 nan 0.000 0.492 542 E N 0.143 120.392 120.200 0.080 0.000 2.297 542 E HA -0.167 4.183 4.350 0.000 0.000 0.228 542 E C 0.375 177.005 176.600 0.050 0.000 1.213 542 E CA 0.435 56.884 56.400 0.081 0.000 0.712 542 E CB -1.650 28.090 29.700 0.066 0.000 1.202 542 E HN 0.336 nan 8.360 nan 0.000 0.376 543 G N 0.315 109.131 108.800 0.027 0.000 2.488 543 G HA2 0.562 4.522 3.960 0.000 0.000 0.318 543 G HA3 0.562 4.522 3.960 0.000 0.000 0.318 543 G C 0.889 175.780 174.900 -0.015 0.000 1.188 543 G CA -0.324 44.775 45.100 -0.002 0.000 0.944 543 G HN 0.284 nan 8.290 nan 0.000 0.495 544 I N -2.352 118.196 120.570 -0.037 0.000 3.968 544 I HA 0.495 4.665 4.170 0.000 0.000 0.328 544 I C 0.698 176.783 176.117 -0.054 0.000 1.290 544 I CA -0.129 61.151 61.300 -0.033 0.000 1.163 544 I CB 0.435 38.414 38.000 -0.035 0.000 1.024 544 I HN 0.494 nan 8.210 nan 0.000 0.413 545 G N 1.466 110.222 108.800 -0.073 0.000 2.677 545 G HA2 0.652 4.612 3.960 0.000 0.000 0.291 545 G HA3 0.652 4.612 3.960 0.000 0.000 0.291 545 G C -2.226 172.637 174.900 -0.061 0.000 1.435 545 G CA -0.546 44.513 45.100 -0.068 0.000 0.826 545 G HN 0.055 nan 8.290 nan 0.000 0.491 546 L N 0.198 121.373 121.223 -0.081 0.000 2.565 546 L HA 0.824 5.164 4.340 0.000 0.000 0.261 546 L C -0.367 176.450 176.870 -0.088 0.000 0.932 546 L CA -0.434 54.352 54.840 -0.091 0.000 0.878 546 L CB 1.832 43.802 42.059 -0.148 0.000 1.333 546 L HN 1.207 nan 8.230 nan 0.000 0.409 547 A N 3.134 125.907 122.820 -0.078 0.000 2.324 547 A HA 0.772 5.092 4.320 0.000 0.000 0.330 547 A C 1.031 178.550 177.584 -0.110 0.000 1.165 547 A CA -0.002 52.006 52.037 -0.049 0.000 0.813 547 A CB 1.366 20.407 19.000 0.070 0.000 1.197 547 A HN 1.347 nan 8.150 nan 0.000 0.484 548 A N 1.214 123.974 122.820 -0.100 0.000 1.986 548 A HA -0.146 4.174 4.320 0.000 0.000 0.220 548 A C 2.213 179.682 177.584 -0.190 0.000 1.171 548 A CA 2.771 54.727 52.037 -0.136 0.000 0.640 548 A CB -1.177 17.752 19.000 -0.118 0.000 0.811 548 A HN 1.639 nan 8.150 nan 0.000 0.451 549 T N -2.261 112.204 114.554 -0.149 0.000 3.007 549 T HA -0.146 4.204 4.350 0.000 0.000 0.270 549 T C 1.712 176.335 174.700 -0.129 0.000 1.107 549 T CA 1.611 63.612 62.100 -0.165 0.000 1.118 549 T CB -0.378 68.531 68.868 0.069 0.000 0.889 549 T HN 0.633 nan 8.240 nan 0.000 0.506 550 Q N 0.433 120.133 119.800 -0.166 0.000 2.311 550 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 550 Q C 1.811 177.745 176.000 -0.111 0.000 0.954 550 Q CA 1.190 56.892 55.803 -0.169 0.000 0.885 550 Q CB 0.187 28.767 28.738 -0.264 0.000 0.963 550 Q HN 0.704 nan 8.270 nan 0.000 0.471 551 V N -2.820 117.016 119.914 -0.130 0.000 3.043 551 V HA 0.227 4.347 4.120 0.000 0.000 0.357 551 V C -0.286 175.733 176.094 -0.124 0.000 1.372 551 V CA 0.056 62.293 62.300 -0.105 0.000 1.214 551 V CB 0.206 31.971 31.823 -0.095 0.000 1.224 551 V HN 0.163 nan 8.190 nan 0.000 0.507 552 D N 0.432 120.733 120.400 -0.164 0.000 2.870 552 D HA -0.204 4.436 4.640 0.000 0.000 0.228 552 D C -0.296 175.789 176.300 -0.359 0.000 1.147 552 D CA 1.060 54.955 54.000 -0.176 0.000 0.757 552 D CB -1.379 39.415 40.800 -0.010 0.000 1.091 552 D HN 0.714 nan 8.370 nan 0.000 0.429 553 I N 1.303 121.580 120.570 -0.489 0.000 2.382 553 I HA 0.169 4.339 4.170 0.000 0.000 0.285 553 I C 0.298 176.087 176.117 -0.547 0.000 1.007 553 I CA -0.741 60.324 61.300 -0.392 0.000 1.142 553 I CB 1.425 39.313 38.000 -0.188 0.000 1.289 553 I HN -0.001 nan 8.210 nan 0.000 0.453 554 H N 6.765 125.829 119.070 -0.010 0.000 2.588 554 H HA 0.422 4.978 4.556 0.000 0.000 0.223 554 H C -0.602 174.724 175.328 -0.003 0.000 1.804 554 H CA -0.065 55.980 56.048 -0.005 0.000 1.269 554 H CB 0.227 29.987 29.762 -0.004 0.000 1.670 554 H HN 0.578 nan 8.280 nan 0.000 0.539 555 Q N 0.674 120.475 119.800 0.001 0.000 2.416 555 Q HA 0.340 4.680 4.340 0.000 0.000 0.281 555 Q C -0.103 175.896 176.000 -0.001 0.000 1.067 555 Q CA -0.936 54.873 55.803 0.010 0.000 0.809 555 Q CB 2.717 31.452 28.738 -0.005 0.000 1.418 555 Q HN 0.389 nan 8.270 nan 0.000 0.411 556 R N 1.822 122.327 120.500 0.008 0.000 3.206 556 R HA 0.265 4.605 4.340 0.000 0.000 0.209 556 R C -0.501 175.798 176.300 -0.002 0.000 1.632 556 R CA 0.450 56.554 56.100 0.008 0.000 1.234 556 R CB -0.615 29.691 30.300 0.009 0.000 1.270 556 R HN 0.357 nan 8.270 nan 0.000 0.665 557 I N 3.128 123.689 120.570 -0.014 0.000 2.533 557 I HA 0.437 4.607 4.170 0.000 0.000 0.290 557 I C -0.278 175.812 176.117 -0.044 0.000 1.056 557 I CA -0.790 60.493 61.300 -0.028 0.000 1.057 557 I CB 2.108 40.081 38.000 -0.044 0.000 1.240 557 I HN 0.240 nan 8.210 nan 0.000 0.423 558 I N 6.261 126.805 120.570 -0.044 0.000 2.582 558 I HA 0.520 4.690 4.170 0.000 0.000 0.292 558 I C -0.735 175.303 176.117 -0.131 0.000 1.066 558 I CA -1.047 60.217 61.300 -0.061 0.000 1.053 558 I CB 2.538 40.538 38.000 0.000 0.000 1.241 558 I HN 0.297 nan 8.210 nan 0.000 0.421 559 V N 4.401 124.170 119.914 -0.242 0.000 2.735 559 V HA 0.738 4.858 4.120 0.000 0.000 0.310 559 V C -0.804 175.146 176.094 -0.240 0.000 1.061 559 V CA -0.461 61.578 62.300 -0.434 0.000 0.913 559 V CB 2.107 33.241 31.823 -1.149 0.000 1.005 559 V HN 0.620 nan 8.190 nan 0.000 0.428 560 I N 2.662 123.185 120.570 -0.079 0.000 2.802 560 I HA 0.624 4.794 4.170 0.000 0.000 0.298 560 I C -1.687 174.506 176.117 0.126 0.000 1.176 560 I CA -0.243 61.066 61.300 0.014 0.000 1.025 560 I CB 2.550 40.575 38.000 0.043 0.000 1.243 560 I HN 0.759 nan 8.210 nan 0.000 0.424 561 D N 3.941 124.393 120.400 0.087 0.000 2.375 561 D HA 0.236 4.876 4.640 0.000 0.000 0.241 561 D C 0.101 176.453 176.300 0.086 0.000 1.361 561 D CA -0.277 53.803 54.000 0.134 0.000 0.995 561 D CB 1.944 42.886 40.800 0.237 0.000 1.312 561 D HN 0.307 nan 8.370 nan 0.000 0.576 562 V N 1.580 121.531 119.914 0.061 0.000 3.649 562 V HA 0.221 4.341 4.120 0.000 0.000 0.275 562 V C 1.029 177.146 176.094 0.037 0.000 1.281 562 V CA 0.246 62.567 62.300 0.035 0.000 1.143 562 V CB -0.650 31.184 31.823 0.018 0.000 0.892 562 V HN 0.448 nan 8.190 nan 0.000 0.441 563 S N 0.552 116.284 115.700 0.053 0.000 2.579 563 S HA 0.180 4.650 4.470 0.000 0.000 0.275 563 S C 0.876 175.497 174.600 0.036 0.000 1.345 563 S CA 0.290 58.514 58.200 0.040 0.000 1.031 563 S CB 1.053 64.278 63.200 0.041 0.000 0.892 563 S HN 0.578 nan 8.310 nan 0.000 0.529 564 E N 1.543 121.756 120.200 0.020 0.000 2.152 564 E HA -0.079 4.271 4.350 0.000 0.000 0.192 564 E C 0.672 177.280 176.600 0.013 0.000 0.983 564 E CA 0.843 57.251 56.400 0.014 0.000 0.818 564 E CB -0.171 29.532 29.700 0.006 0.000 0.758 564 E HN 0.623 nan 8.360 nan 0.000 0.467 565 N N 0.623 119.328 118.700 0.008 0.000 2.235 565 N HA 0.054 4.794 4.740 0.000 0.000 0.209 565 N C -0.656 174.848 175.510 -0.010 0.000 1.122 565 N CA 0.044 53.090 53.050 -0.006 0.000 0.845 565 N CB 0.549 39.026 38.487 -0.016 0.000 1.004 565 N HN 0.011 nan 8.380 nan 0.000 0.499 566 R N 1.062 121.578 120.500 0.027 0.000 3.322 566 R HA -0.158 4.182 4.340 0.000 0.000 0.253 566 R C -0.776 175.515 176.300 -0.015 0.000 0.987 566 R CA 0.956 57.095 56.100 0.065 0.000 0.666 566 R CB -2.562 27.772 30.300 0.056 0.000 1.072 566 R HN 0.445 nan 8.270 nan 0.000 0.447 567 D N -1.612 118.786 120.400 -0.003 0.000 2.582 567 D HA 0.125 4.765 4.640 0.000 0.000 0.246 567 D C -0.088 176.203 176.300 -0.014 0.000 1.334 567 D CA -0.303 53.669 54.000 -0.046 0.000 0.805 567 D CB 0.508 41.268 40.800 -0.068 0.000 1.087 567 D HN 0.358 nan 8.370 nan 0.000 0.499 568 E N 0.772 120.995 120.200 0.038 0.000 2.102 568 E HA 0.412 4.762 4.350 0.000 0.000 0.263 568 E C -0.753 175.890 176.600 0.072 0.000 0.894 568 E CA -0.633 55.786 56.400 0.031 0.000 0.746 568 E CB 1.111 30.832 29.700 0.034 0.000 1.129 568 E HN -0.019 nan 8.360 nan 0.000 0.416 569 R N 2.802 123.313 120.500 0.018 0.000 2.346 569 R HA 0.491 4.831 4.340 0.000 0.000 0.311 569 R C -1.039 175.343 176.300 0.137 0.000 0.983 569 R CA -0.778 55.353 56.100 0.051 0.000 0.880 569 R CB 1.064 31.160 30.300 -0.341 0.000 1.100 569 R HN 0.280 nan 8.270 nan 0.000 0.453 570 L N 3.203 124.594 121.223 0.281 0.000 2.381 570 L HA 0.502 4.842 4.340 0.000 0.000 0.274 570 L C -1.432 175.591 176.870 0.256 0.000 0.988 570 L CA -0.639 54.319 54.840 0.196 0.000 0.824 570 L CB 2.163 44.301 42.059 0.132 0.000 1.263 570 L HN 0.352 nan 8.230 nan 0.000 0.410 571 V N 6.301 126.350 119.914 0.225 0.000 2.448 571 V HA 0.476 4.596 4.120 0.000 0.000 0.295 571 V C -0.271 175.971 176.094 0.247 0.000 1.025 571 V CA -0.509 61.905 62.300 0.190 0.000 0.859 571 V CB 1.646 33.595 31.823 0.211 0.000 0.988 571 V HN 0.592 nan 8.190 nan 0.000 0.431 572 L N 6.458 127.776 121.223 0.158 0.000 2.324 572 L HA 0.591 4.931 4.340 0.000 0.000 0.274 572 L C -0.708 176.198 176.870 0.060 0.000 1.012 572 L CA -0.200 54.723 54.840 0.138 0.000 0.859 572 L CB 1.410 43.519 42.059 0.084 0.000 1.224 572 L HN 0.504 nan 8.230 nan 0.000 0.429 573 I N 3.825 124.431 120.570 0.059 0.000 2.377 573 I HA 0.303 4.473 4.170 0.000 0.000 0.293 573 I C 0.051 176.161 176.117 -0.012 0.000 0.987 573 I CA -0.500 60.815 61.300 0.024 0.000 1.185 573 I CB 1.380 39.405 38.000 0.041 0.000 1.341 573 I HN 0.578 nan 8.210 nan 0.000 0.455 574 N N 3.710 122.402 118.700 -0.014 0.000 2.725 574 N HA -0.119 4.621 4.740 0.000 0.000 0.251 574 N C -2.400 173.079 175.510 -0.052 0.000 1.031 574 N CA 0.249 53.284 53.050 -0.025 0.000 0.720 574 N CB -1.252 37.221 38.487 -0.023 0.000 0.930 574 N HN 0.380 nan 8.380 nan 0.000 0.543 575 P HA 0.071 nan 4.420 nan 0.000 0.268 575 P C -0.245 177.022 177.300 -0.056 0.000 1.205 575 P CA 0.445 63.501 63.100 -0.074 0.000 0.771 575 P CB 0.677 32.352 31.700 -0.042 0.000 0.858 576 E N 1.924 122.082 120.200 -0.071 0.000 2.275 576 E HA 0.436 4.786 4.350 0.000 0.000 0.270 576 E C -1.192 175.382 176.600 -0.043 0.000 0.882 576 E CA -1.310 55.063 56.400 -0.046 0.000 0.758 576 E CB 1.293 30.967 29.700 -0.043 0.000 1.195 576 E HN 0.145 nan 8.360 nan 0.000 0.419 577 L N 4.747 125.956 121.223 -0.024 0.000 2.369 577 L HA 0.176 4.516 4.340 0.000 0.000 0.279 577 L C -0.020 176.840 176.870 -0.015 0.000 1.108 577 L CA 0.122 54.953 54.840 -0.016 0.000 0.852 577 L CB 0.343 42.399 42.059 -0.004 0.000 1.169 577 L HN 0.874 nan 8.230 nan 0.000 0.452 578 L N 3.163 124.376 121.223 -0.017 0.000 2.202 578 L HA 0.277 4.617 4.340 0.000 0.000 0.205 578 L C 0.431 177.297 176.870 -0.006 0.000 1.083 578 L CA 0.440 55.273 54.840 -0.013 0.000 0.790 578 L CB -0.049 42.001 42.059 -0.015 0.000 0.942 578 L HN 0.641 nan 8.230 nan 0.000 0.452 579 E N -0.499 119.699 120.200 -0.003 0.000 2.390 579 E HA 0.375 4.725 4.350 0.000 0.000 0.280 579 E C -1.349 175.252 176.600 0.001 0.000 0.992 579 E CA -0.696 55.704 56.400 -0.000 0.000 0.790 579 E CB 2.529 32.229 29.700 0.001 0.000 1.248 579 E HN 0.022 nan 8.360 nan 0.000 0.447 580 K N -0.514 119.887 120.400 0.002 0.000 2.512 580 K HA 0.821 5.141 4.320 0.000 0.000 0.263 580 K C -1.206 175.395 176.600 0.001 0.000 0.966 580 K CA -0.882 55.406 56.287 0.001 0.000 0.851 580 K CB 2.145 34.646 32.500 0.001 0.000 1.395 580 K HN 0.476 nan 8.250 nan 0.000 0.440 581 S N -0.317 115.382 115.700 -0.001 0.000 2.550 581 S HA 0.825 5.295 4.470 0.000 0.000 0.270 581 S C 0.030 174.628 174.600 -0.005 0.000 1.145 581 S CA -0.192 58.007 58.200 -0.002 0.000 0.852 581 S CB 1.268 64.468 63.200 -0.000 0.000 1.119 581 S HN 1.676 nan 8.310 nan 0.000 0.465 582 G N 0.704 109.501 108.800 -0.005 0.000 2.796 582 G HA2 0.282 4.242 3.960 0.000 0.000 0.571 582 G HA3 0.282 4.242 3.960 0.000 0.000 0.571 582 G C -1.064 173.828 174.900 -0.013 0.000 1.370 582 G CA -0.071 45.024 45.100 -0.008 0.000 0.856 582 G HN 1.727 nan 8.290 nan 0.000 0.538 583 E N -0.735 119.455 120.200 -0.016 0.000 2.321 583 E HA 0.736 5.086 4.350 0.000 0.000 0.278 583 E C -0.259 176.325 176.600 -0.026 0.000 0.902 583 E CA -0.125 56.261 56.400 -0.023 0.000 0.758 583 E CB 1.516 31.203 29.700 -0.022 0.000 1.213 583 E HN 1.399 nan 8.360 nan 0.000 0.426 584 T N -0.629 113.903 114.554 -0.036 0.000 2.804 584 T HA 0.912 5.262 4.350 0.000 0.000 0.290 584 T C -0.015 174.653 174.700 -0.054 0.000 1.099 584 T CA -0.795 61.282 62.100 -0.039 0.000 1.011 584 T CB 2.000 70.846 68.868 -0.036 0.000 1.291 584 T HN 0.770 nan 8.240 nan 0.000 0.523 585 G N 0.377 109.145 108.800 -0.052 0.000 2.761 585 G HA2 0.590 4.550 3.960 0.000 0.000 0.296 585 G HA3 0.590 4.550 3.960 0.000 0.000 0.296 585 G C -0.939 173.926 174.900 -0.060 0.000 1.416 585 G CA -0.988 44.072 45.100 -0.066 0.000 1.105 585 G HN 1.073 nan 8.290 nan 0.000 0.565 586 I N -1.827 118.699 120.570 -0.073 0.000 3.205 586 I HA 0.675 4.845 4.170 0.000 0.000 0.310 586 I C -0.250 175.808 176.117 -0.099 0.000 1.089 586 I CA -1.285 59.971 61.300 -0.074 0.000 1.023 586 I CB 1.845 39.802 38.000 -0.072 0.000 1.269 586 I HN 0.275 nan 8.210 nan 0.000 0.512 587 E N 2.305 122.447 120.200 -0.097 0.000 2.003 587 E HA 0.200 4.550 4.350 0.000 0.000 0.279 587 E C -0.883 175.601 176.600 -0.193 0.000 1.132 587 E CA -0.014 56.310 56.400 -0.127 0.000 0.888 587 E CB 0.573 30.224 29.700 -0.082 0.000 1.056 587 E HN 0.499 nan 8.360 nan 0.000 0.399 588 E N 1.166 121.170 120.200 -0.326 0.000 2.319 588 E HA 0.433 4.783 4.350 0.000 0.000 0.268 588 E C 0.139 176.421 176.600 -0.530 0.000 1.050 588 E CA -0.462 55.697 56.400 -0.402 0.000 0.878 588 E CB 1.432 30.885 29.700 -0.412 0.000 1.066 588 E HN 0.489 nan 8.360 nan 0.000 0.406 589 G N 0.172 108.802 108.800 -0.283 0.000 2.788 589 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 589 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 589 G C -1.508 173.472 174.900 0.134 0.000 1.305 589 G CA -0.358 44.687 45.100 -0.091 0.000 1.005 589 G HN 0.608 nan 8.290 nan 0.000 0.496 590 C N 0.375 119.853 119.300 0.296 0.000 3.006 590 C HA 0.418 4.878 4.460 0.000 0.000 0.359 590 C C 1.451 176.567 174.990 0.211 0.000 1.103 590 C CA -0.647 58.609 59.018 0.398 0.000 1.286 590 C CB 0.312 28.434 27.740 0.637 0.000 1.694 590 C HN 0.731 nan 8.230 nan 0.000 0.511 591 L N 2.888 124.200 121.223 0.148 0.000 2.265 591 L HA -0.030 4.310 4.340 0.000 0.000 0.215 591 L C 2.132 179.032 176.870 0.051 0.000 1.117 591 L CA 1.356 56.241 54.840 0.075 0.000 0.782 591 L CB -0.281 41.813 42.059 0.059 0.000 0.914 591 L HN 0.780 nan 8.230 nan 0.000 0.441 592 S N -0.481 115.272 115.700 0.088 0.000 2.558 592 S HA 0.233 4.703 4.470 0.000 0.000 0.217 592 S C 0.902 175.500 174.600 -0.003 0.000 0.975 592 S CA 0.304 58.556 58.200 0.085 0.000 0.912 592 S CB 0.141 63.395 63.200 0.089 0.000 0.776 592 S HN 0.248 nan 8.310 nan 0.000 0.526 593 I N 2.914 123.483 120.570 -0.003 0.000 2.862 593 I HA 0.232 4.402 4.170 0.000 0.000 0.285 593 I C -2.714 173.385 176.117 -0.030 0.000 1.339 593 I CA -2.187 59.096 61.300 -0.029 0.000 1.002 593 I CB 1.442 39.442 38.000 -0.001 0.000 1.618 593 I HN -0.144 nan 8.210 nan 0.000 0.593 594 P HA 0.006 nan 4.420 nan 0.000 0.263 594 P C 0.117 177.398 177.300 -0.032 0.000 1.195 594 P CA 0.785 63.801 63.100 -0.140 0.000 0.762 594 P CB 0.649 32.183 31.700 -0.276 0.000 0.799 595 E N -0.876 119.329 120.200 0.008 0.000 3.628 595 E HA -0.174 4.176 4.350 0.000 0.000 0.309 595 E C -0.242 176.391 176.600 0.055 0.000 0.839 595 E CA 0.688 57.105 56.400 0.027 0.000 1.123 595 E CB -0.829 28.880 29.700 0.015 0.000 1.568 595 E HN 0.589 nan 8.360 nan 0.000 0.440 596 Q N 0.431 120.292 119.800 0.101 0.000 2.316 596 Q HA 0.541 4.881 4.340 0.000 0.000 0.264 596 Q C -0.129 175.998 176.000 0.212 0.000 0.987 596 Q CA -0.183 55.716 55.803 0.159 0.000 0.852 596 Q CB 1.804 30.654 28.738 0.187 0.000 1.287 596 Q HN 0.131 nan 8.270 nan 0.000 0.448 597 R N 0.505 121.085 120.500 0.135 0.000 2.686 597 R HA 0.924 5.264 4.340 0.000 0.000 0.283 597 R C -1.114 175.201 176.300 0.026 0.000 0.978 597 R CA -0.859 55.248 56.100 0.011 0.000 0.897 597 R CB 2.304 32.580 30.300 -0.039 0.000 1.192 597 R HN 0.695 nan 8.270 nan 0.000 0.457 598 A N 2.263 125.013 122.820 -0.118 0.000 2.589 598 A HA 0.387 4.707 4.320 0.000 0.000 0.296 598 A C -1.525 175.997 177.584 -0.104 0.000 1.062 598 A CA -0.744 51.291 52.037 -0.004 0.000 0.686 598 A CB 1.510 20.656 19.000 0.244 0.000 1.282 598 A HN 0.710 nan 8.150 nan 0.000 0.404 599 L N 1.942 123.143 121.223 -0.037 0.000 2.367 599 L HA 0.647 4.987 4.340 0.000 0.000 0.275 599 L C -1.037 175.818 176.870 -0.024 0.000 1.129 599 L CA -0.193 54.616 54.840 -0.052 0.000 0.839 599 L CB 0.822 42.862 42.059 -0.031 0.000 1.133 599 L HN 0.520 nan 8.230 nan 0.000 0.453 600 V N 6.824 126.694 119.914 -0.072 0.000 2.638 600 V HA 0.465 4.585 4.120 0.000 0.000 0.306 600 V C -2.151 173.837 176.094 -0.176 0.000 1.052 600 V CA -1.552 60.688 62.300 -0.099 0.000 0.885 600 V CB 2.446 34.216 31.823 -0.089 0.000 0.999 600 V HN 0.729 nan 8.190 nan 0.000 0.424 601 P HA 0.284 nan 4.420 nan 0.000 0.267 601 P C -0.961 176.203 177.300 -0.226 0.000 1.205 601 P CA -0.163 62.840 63.100 -0.162 0.000 0.765 601 P CB 0.590 32.228 31.700 -0.104 0.000 0.828 602 R N 1.599 122.013 120.500 -0.142 0.000 2.837 602 R HA 0.670 5.010 4.340 0.000 0.000 0.271 602 R C -0.289 175.970 176.300 -0.068 0.000 0.993 602 R CA -1.173 54.856 56.100 -0.119 0.000 0.931 602 R CB 1.960 32.203 30.300 -0.095 0.000 1.206 602 R HN 0.484 nan 8.270 nan 0.000 0.474 603 A N 0.703 123.494 122.820 -0.048 0.000 2.407 603 A HA 0.073 4.393 4.320 0.000 0.000 0.248 603 A C 1.120 178.689 177.584 -0.024 0.000 1.082 603 A CA 0.013 52.034 52.037 -0.027 0.000 0.785 603 A CB 0.292 19.283 19.000 -0.015 0.000 1.020 603 A HN 0.879 nan 8.150 nan 0.000 0.489 604 E N 1.069 121.258 120.200 -0.018 0.000 2.122 604 E HA -0.019 4.331 4.350 0.000 0.000 0.190 604 E C 0.048 176.643 176.600 -0.008 0.000 0.977 604 E CA 0.827 57.218 56.400 -0.015 0.000 0.820 604 E CB 0.054 29.746 29.700 -0.013 0.000 0.770 604 E HN 0.659 nan 8.360 nan 0.000 0.462 605 K N 0.182 120.580 120.400 -0.004 0.000 2.385 605 K HA 0.552 4.872 4.320 0.000 0.000 0.248 605 K C -1.513 175.089 176.600 0.003 0.000 0.955 605 K CA -0.778 55.510 56.287 0.001 0.000 0.816 605 K CB 3.073 35.575 32.500 0.003 0.000 1.250 605 K HN -0.146 nan 8.250 nan 0.000 0.434 606 V N 1.799 121.718 119.914 0.008 0.000 2.969 606 V HA 0.326 4.446 4.120 0.000 0.000 0.304 606 V C -1.612 174.490 176.094 0.014 0.000 1.192 606 V CA -0.798 61.507 62.300 0.009 0.000 0.962 606 V CB 2.382 34.211 31.823 0.011 0.000 1.045 606 V HN 0.715 nan 8.190 nan 0.000 0.428 607 K N 5.817 126.223 120.400 0.009 0.000 2.413 607 K HA 0.766 5.086 4.320 0.000 0.000 0.257 607 K C -1.012 175.585 176.600 -0.005 0.000 0.946 607 K CA -0.545 55.748 56.287 0.009 0.000 0.823 607 K CB 1.513 34.017 32.500 0.007 0.000 1.109 607 K HN 0.725 nan 8.250 nan 0.000 0.427 608 I N -0.265 120.297 120.570 -0.012 0.000 2.846 608 I HA 0.624 4.794 4.170 0.000 0.000 0.307 608 I C -1.122 174.927 176.117 -0.114 0.000 1.053 608 I CA -1.194 60.075 61.300 -0.053 0.000 1.050 608 I CB 2.176 40.145 38.000 -0.051 0.000 1.239 608 I HN 0.547 nan 8.210 nan 0.000 0.439 609 R N 3.497 123.903 120.500 -0.158 0.000 2.437 609 R HA 0.863 5.203 4.340 0.000 0.000 0.310 609 R C -1.198 174.895 176.300 -0.344 0.000 0.955 609 R CA -0.332 55.622 56.100 -0.243 0.000 0.851 609 R CB 1.778 31.995 30.300 -0.138 0.000 1.161 609 R HN 1.008 nan 8.270 nan 0.000 0.446 610 A N 4.235 126.663 122.820 -0.652 0.000 2.564 610 A HA 0.600 4.920 4.320 0.000 0.000 0.288 610 A C -1.506 175.775 177.584 -0.505 0.000 1.164 610 A CA -0.842 50.861 52.037 -0.555 0.000 0.712 610 A CB 1.253 19.939 19.000 -0.524 0.000 1.303 610 A HN 0.601 nan 8.150 nan 0.000 0.418 611 L N 1.265 122.399 121.223 -0.148 0.000 2.343 611 L HA 0.431 4.771 4.340 0.000 0.000 0.275 611 L C -0.004 177.047 176.870 0.301 0.000 1.056 611 L CA -0.975 53.910 54.840 0.074 0.000 0.804 611 L CB 1.286 43.378 42.059 0.054 0.000 1.203 611 L HN 0.954 nan 8.230 nan 0.000 0.440 612 D N 0.817 121.460 120.400 0.404 0.000 2.469 612 D HA 0.092 4.732 4.640 0.000 0.000 0.278 612 D C 0.939 177.337 176.300 0.164 0.000 1.231 612 D CA -0.490 53.694 54.000 0.305 0.000 1.075 612 D CB 0.515 41.404 40.800 0.149 0.000 1.121 612 D HN 0.317 nan 8.370 nan 0.000 0.571 613 R N -1.029 119.545 120.500 0.123 0.000 2.193 613 R HA -0.089 4.251 4.340 0.000 0.000 0.229 613 R C 0.203 176.548 176.300 0.075 0.000 1.110 613 R CA 1.128 57.288 56.100 0.100 0.000 0.988 613 R CB -0.043 30.318 30.300 0.101 0.000 0.871 613 R HN 0.445 nan 8.270 nan 0.000 0.458 614 D N -1.231 119.211 120.400 0.070 0.000 2.340 614 D HA 0.100 4.740 4.640 0.000 0.000 0.217 614 D C 0.863 177.198 176.300 0.059 0.000 1.081 614 D CA 0.747 54.780 54.000 0.055 0.000 0.842 614 D CB 0.803 41.629 40.800 0.043 0.000 0.934 614 D HN 0.411 nan 8.370 nan 0.000 0.511 615 G N 1.647 110.492 108.800 0.074 0.000 2.155 615 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 615 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 615 G C 0.255 175.200 174.900 0.075 0.000 0.983 615 G CA -0.010 45.131 45.100 0.067 0.000 0.676 615 G HN 0.172 nan 8.290 nan 0.000 0.528 616 K N 1.412 121.871 120.400 0.098 0.000 2.339 616 K HA 0.332 4.652 4.320 0.000 0.000 0.286 616 K C -2.263 174.442 176.600 0.175 0.000 1.050 616 K CA -1.750 54.604 56.287 0.112 0.000 0.956 616 K CB 1.542 34.103 32.500 0.102 0.000 0.990 616 K HN 0.239 nan 8.250 nan 0.000 0.475 617 P HA 0.136 nan 4.420 nan 0.000 0.271 617 P C -0.805 176.616 177.300 0.203 0.000 1.216 617 P CA -0.146 63.010 63.100 0.093 0.000 0.776 617 P CB 0.288 32.006 31.700 0.029 0.000 0.881 618 F N -0.872 119.087 119.950 0.016 0.000 2.643 618 F HA 0.690 5.217 4.527 0.000 0.000 0.314 618 F C -0.880 174.929 175.800 0.015 0.000 1.096 618 F CA -1.365 56.645 58.000 0.016 0.000 0.953 618 F CB 1.561 40.572 39.000 0.019 0.000 1.345 618 F HN 0.167 nan 8.300 nan 0.000 0.468 619 E N 1.384 121.698 120.200 0.189 0.000 2.212 619 E HA 0.641 4.991 4.350 0.000 0.000 0.268 619 E C -1.959 174.770 176.600 0.216 0.000 0.902 619 E CA -1.151 55.293 56.400 0.074 0.000 0.779 619 E CB 2.965 32.691 29.700 0.043 0.000 1.172 619 E HN 0.646 nan 8.360 nan 0.000 0.409 620 L N 1.953 123.263 121.223 0.144 0.000 2.439 620 L HA 0.316 4.656 4.340 0.000 0.000 0.270 620 L C -1.075 175.847 176.870 0.087 0.000 0.972 620 L CA -0.215 54.729 54.840 0.173 0.000 0.836 620 L CB 1.816 44.036 42.059 0.268 0.000 1.255 620 L HN 0.471 nan 8.230 nan 0.000 0.404 621 E N 3.388 123.630 120.200 0.070 0.000 2.194 621 E HA 0.685 5.035 4.350 0.000 0.000 0.284 621 E C -0.961 175.666 176.600 0.045 0.000 1.035 621 E CA -0.375 56.052 56.400 0.046 0.000 0.836 621 E CB 1.173 30.894 29.700 0.035 0.000 1.070 621 E HN 0.734 nan 8.360 nan 0.000 0.401 622 A N 4.144 126.987 122.820 0.038 0.000 2.374 622 A HA 0.569 4.889 4.320 0.000 0.000 0.317 622 A C -1.028 176.569 177.584 0.020 0.000 1.094 622 A CA -0.816 51.241 52.037 0.033 0.000 0.765 622 A CB 1.221 20.246 19.000 0.041 0.000 1.268 622 A HN 0.698 nan 8.150 nan 0.000 0.438 623 D N -0.052 120.357 120.400 0.015 0.000 2.801 623 D HA 0.735 5.375 4.640 0.000 0.000 0.277 623 D C 0.664 176.966 176.300 0.003 0.000 1.125 623 D CA 0.218 54.222 54.000 0.007 0.000 1.102 623 D CB 0.059 40.862 40.800 0.004 0.000 1.400 623 D HN 1.791 nan 8.370 nan 0.000 0.601 624 G N -0.663 108.135 108.800 -0.003 0.000 2.575 624 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 624 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 624 G C 0.803 175.696 174.900 -0.011 0.000 1.264 624 G CA 0.162 45.257 45.100 -0.007 0.000 0.935 624 G HN 0.730 nan 8.290 nan 0.000 0.568 625 L N -0.159 121.055 121.223 -0.014 0.000 2.043 625 L HA -0.064 4.276 4.340 0.000 0.000 0.212 625 L C 2.999 179.861 176.870 -0.014 0.000 1.075 625 L CA 2.362 57.190 54.840 -0.021 0.000 0.752 625 L CB -0.552 41.495 42.059 -0.020 0.000 0.891 625 L HN 0.625 nan 8.230 nan 0.000 0.432 626 L N -0.443 120.780 121.223 0.000 0.000 2.012 626 L HA -0.250 4.090 4.340 0.000 0.000 0.210 626 L C 2.711 179.589 176.870 0.014 0.000 1.073 626 L CA 1.779 56.627 54.840 0.013 0.000 0.748 626 L CB -0.512 41.562 42.059 0.025 0.000 0.891 626 L HN 0.337 nan 8.230 nan 0.000 0.431 627 A N 0.118 122.944 122.820 0.010 0.000 1.908 627 A HA -0.235 4.085 4.320 0.000 0.000 0.218 627 A C 2.081 179.667 177.584 0.004 0.000 1.181 627 A CA 1.773 53.815 52.037 0.009 0.000 0.627 627 A CB -0.695 18.307 19.000 0.003 0.000 0.818 627 A HN 0.487 nan 8.150 nan 0.000 0.445 628 I N -0.906 119.658 120.570 -0.010 0.000 2.286 628 I HA -0.290 3.880 4.170 0.000 0.000 0.248 628 I C 2.656 178.773 176.117 -0.001 0.000 1.115 628 I CA 1.324 62.614 61.300 -0.017 0.000 1.392 628 I CB -0.322 37.654 38.000 -0.040 0.000 1.065 628 I HN 0.586 nan 8.210 nan 0.000 0.418 629 C N 0.812 120.105 119.300 -0.013 0.000 2.467 629 C HA 0.022 4.482 4.460 0.000 0.000 0.279 629 C C 2.635 177.647 174.990 0.038 0.000 1.347 629 C CA 0.198 59.200 59.018 -0.027 0.000 1.748 629 C CB -0.773 26.940 27.740 -0.045 0.000 1.977 629 C HN 0.406 nan 8.230 nan 0.000 0.501 630 I N 0.541 121.137 120.570 0.043 0.000 2.439 630 I HA -0.180 3.990 4.170 0.000 0.000 0.251 630 I C 2.647 178.805 176.117 0.067 0.000 1.139 630 I CA 1.380 62.714 61.300 0.056 0.000 1.438 630 I CB -0.347 37.681 38.000 0.046 0.000 1.085 630 I HN 0.481 nan 8.210 nan 0.000 0.427 631 Q N -0.575 119.263 119.800 0.062 0.000 2.096 631 Q HA -0.226 4.114 4.340 0.000 0.000 0.197 631 Q C 2.058 178.113 176.000 0.092 0.000 0.964 631 Q CA 1.392 57.230 55.803 0.057 0.000 0.838 631 Q CB -0.252 28.501 28.738 0.025 0.000 0.906 631 Q HN 0.553 nan 8.270 nan 0.000 0.444 632 H N 0.648 119.714 119.070 -0.007 0.000 2.319 632 H HA -0.167 4.389 4.556 0.000 0.000 0.297 632 H C 1.702 177.011 175.328 -0.031 0.000 1.097 632 H CA 1.725 57.765 56.048 -0.013 0.000 1.285 632 H CB 0.429 30.196 29.762 0.008 0.000 1.368 632 H HN 0.114 nan 8.280 nan 0.000 0.495 633 E N 0.281 120.647 120.200 0.276 0.000 2.076 633 E HA -0.117 4.233 4.350 0.000 0.000 0.190 633 E C 2.414 179.103 176.600 0.148 0.000 0.979 633 E CA 0.901 57.463 56.400 0.270 0.000 0.807 633 E CB -0.273 29.544 29.700 0.195 0.000 0.761 633 E HN 0.633 nan 8.360 nan 0.000 0.454 634 M N 0.849 120.504 119.600 0.091 0.000 2.267 634 M HA -0.168 4.312 4.480 0.000 0.000 0.263 634 M C 1.389 177.712 176.300 0.038 0.000 1.063 634 M CA 1.126 56.461 55.300 0.058 0.000 1.090 634 M CB -0.247 32.378 32.600 0.041 0.000 1.392 634 M HN -0.067 nan 8.290 nan 0.000 0.422 635 D N -0.486 119.915 120.400 0.002 0.000 2.144 635 D HA -0.150 4.490 4.640 0.000 0.000 0.200 635 D C 1.937 178.191 176.300 -0.078 0.000 0.978 635 D CA 1.134 55.105 54.000 -0.048 0.000 0.833 635 D CB -0.304 40.444 40.800 -0.088 0.000 0.961 635 D HN 0.343 nan 8.370 nan 0.000 0.470 636 H N 0.269 119.350 119.070 0.018 0.000 2.352 636 H HA -0.038 4.518 4.556 0.000 0.000 0.299 636 H C 2.269 177.612 175.328 0.025 0.000 1.097 636 H CA 0.700 56.757 56.048 0.015 0.000 1.311 636 H CB -0.369 29.414 29.762 0.035 0.000 1.377 636 H HN 0.206 nan 8.280 nan 0.000 0.504 637 L N 0.843 122.153 121.223 0.145 0.000 2.265 637 L HA -0.102 4.238 4.340 0.000 0.000 0.215 637 L C 1.821 178.734 176.870 0.071 0.000 1.117 637 L CA 0.917 55.815 54.840 0.097 0.000 0.782 637 L CB -0.171 41.928 42.059 0.067 0.000 0.914 637 L HN 0.150 nan 8.230 nan 0.000 0.441 638 V N -4.135 115.808 119.914 0.049 0.000 3.121 638 V HA 0.535 4.655 4.120 0.000 0.000 0.344 638 V C 1.091 177.194 176.094 0.014 0.000 1.390 638 V CA 0.118 62.434 62.300 0.025 0.000 1.177 638 V CB -0.197 31.631 31.823 0.009 0.000 1.163 638 V HN 0.402 nan 8.190 nan 0.000 0.484 639 G N 0.695 109.517 108.800 0.036 0.000 2.147 639 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 639 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 639 G C 0.047 174.934 174.900 -0.020 0.000 1.005 639 G CA 0.502 45.617 45.100 0.025 0.000 0.713 639 G HN 0.636 nan 8.290 nan 0.000 0.515 640 K N -0.367 120.001 120.400 -0.053 0.000 2.138 640 K HA 0.744 5.064 4.320 0.000 0.000 0.263 640 K C 0.319 176.808 176.600 -0.185 0.000 0.965 640 K CA -0.566 55.646 56.287 -0.125 0.000 0.868 640 K CB 1.572 33.994 32.500 -0.129 0.000 1.083 640 K HN 0.200 nan 8.250 nan 0.000 0.443 641 L N 2.595 123.702 121.223 -0.193 0.000 2.323 641 L HA 0.365 4.705 4.340 0.000 0.000 0.265 641 L C 1.138 177.915 176.870 -0.155 0.000 1.012 641 L CA -0.835 53.872 54.840 -0.222 0.000 0.820 641 L CB 0.899 42.841 42.059 -0.195 0.000 1.334 641 L HN 0.691 nan 8.230 nan 0.000 0.427 642 F N 0.949 120.845 119.950 -0.092 0.000 2.269 642 F HA -0.168 4.359 4.527 0.000 0.000 0.301 642 F C 2.097 178.002 175.800 0.174 0.000 1.082 642 F CA 1.146 59.214 58.000 0.112 0.000 1.360 642 F CB -0.547 38.480 39.000 0.046 0.000 1.041 642 F HN 0.538 nan 8.300 nan 0.000 0.512 643 M N -0.184 119.098 119.600 -0.530 0.000 2.460 643 M HA -0.048 4.432 4.480 0.000 0.000 0.263 643 M C 0.663 176.880 176.300 -0.139 0.000 1.071 643 M CA 1.671 56.777 55.300 -0.323 0.000 1.096 643 M CB -0.845 31.468 32.600 -0.479 0.000 1.408 643 M HN -0.046 nan 8.290 nan 0.000 0.463 644 D N 0.617 120.900 120.400 -0.195 0.000 2.309 644 D HA -0.103 4.537 4.640 0.000 0.000 0.212 644 D C 1.125 177.250 176.300 -0.291 0.000 0.968 644 D CA 1.282 55.115 54.000 -0.277 0.000 0.882 644 D CB -0.350 40.202 40.800 -0.413 0.000 0.918 644 D HN 0.588 nan 8.370 nan 0.000 0.503 645 Y N -0.015 120.283 120.300 -0.002 0.000 2.482 645 Y HA 0.207 4.757 4.550 0.000 0.000 0.270 645 Y C 1.141 177.057 175.900 0.028 0.000 1.152 645 Y CA 0.009 58.123 58.100 0.022 0.000 1.292 645 Y CB 0.213 38.705 38.460 0.053 0.000 1.070 645 Y HN -0.147 nan 8.280 nan 0.000 0.528 646 L N -0.862 120.443 121.223 0.136 0.000 2.376 646 L HA 0.402 4.742 4.340 0.000 0.000 0.267 646 L C 0.717 177.613 176.870 0.044 0.000 1.035 646 L CA -1.237 53.664 54.840 0.101 0.000 0.800 646 L CB 0.881 43.004 42.059 0.107 0.000 1.290 646 L HN -0.083 nan 8.230 nan 0.000 0.462 647 S N -0.626 115.097 115.700 0.039 0.000 2.593 647 S HA 0.176 4.646 4.470 0.000 0.000 0.269 647 S C -1.984 172.619 174.600 0.005 0.000 1.334 647 S CA -0.936 57.276 58.200 0.019 0.000 1.015 647 S CB 0.773 63.985 63.200 0.021 0.000 0.912 647 S HN 0.390 nan 8.310 nan 0.000 0.541 648 P HA -0.146 nan 4.420 nan 0.000 0.216 648 P C 1.651 178.946 177.300 -0.007 0.000 1.154 648 P CA 0.869 63.962 63.100 -0.011 0.000 0.865 648 P CB 0.000 31.694 31.700 -0.011 0.000 0.789 649 L N -0.809 120.414 121.223 0.000 0.000 2.005 649 L HA -0.178 4.162 4.340 0.000 0.000 0.207 649 L C 2.166 179.040 176.870 0.006 0.000 1.072 649 L CA 1.889 56.731 54.840 0.003 0.000 0.744 649 L CB -0.509 41.554 42.059 0.007 0.000 0.895 649 L HN -0.065 nan 8.230 nan 0.000 0.433 650 K N 0.042 120.450 120.400 0.014 0.000 2.074 650 K HA -0.235 4.085 4.320 0.000 0.000 0.209 650 K C 1.938 178.544 176.600 0.009 0.000 1.048 650 K CA 1.596 57.897 56.287 0.023 0.000 0.926 650 K CB -0.415 32.110 32.500 0.041 0.000 0.713 650 K HN 0.574 nan 8.250 nan 0.000 0.444 651 Q N 0.218 120.013 119.800 -0.008 0.000 2.167 651 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 651 Q C 2.182 178.163 176.000 -0.032 0.000 0.970 651 Q CA 1.136 56.919 55.803 -0.035 0.000 0.855 651 Q CB -0.084 28.625 28.738 -0.049 0.000 0.911 651 Q HN 0.207 nan 8.270 nan 0.000 0.438 652 Q N 1.295 121.084 119.800 -0.018 0.000 2.079 652 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 652 Q C 1.779 177.774 176.000 -0.009 0.000 0.974 652 Q CA 1.527 57.321 55.803 -0.015 0.000 0.840 652 Q CB 0.079 28.811 28.738 -0.010 0.000 0.898 652 Q HN 0.229 nan 8.270 nan 0.000 0.430 653 R N -0.358 120.141 120.500 -0.001 0.000 2.120 653 R HA -0.041 4.299 4.340 0.000 0.000 0.234 653 R C 2.342 178.646 176.300 0.007 0.000 1.123 653 R CA 1.393 57.496 56.100 0.006 0.000 0.975 653 R CB -0.371 29.937 30.300 0.013 0.000 0.866 653 R HN 0.337 nan 8.270 nan 0.000 0.446 654 I N 0.302 120.873 120.570 0.002 0.000 2.202 654 I HA -0.267 3.903 4.170 0.000 0.000 0.242 654 I C 2.793 178.901 176.117 -0.015 0.000 1.091 654 I CA 1.188 62.487 61.300 -0.002 0.000 1.368 654 I CB -0.233 37.753 38.000 -0.024 0.000 1.058 654 I HN 0.134 nan 8.210 nan 0.000 0.410 655 R N 0.588 121.073 120.500 -0.026 0.000 2.096 655 R HA -0.195 4.145 4.340 0.000 0.000 0.235 655 R C 2.325 178.620 176.300 -0.008 0.000 1.127 655 R CA 1.491 57.578 56.100 -0.023 0.000 0.968 655 R CB -0.055 30.229 30.300 -0.027 0.000 0.861 655 R HN 0.438 nan 8.270 nan 0.000 0.440 656 Q N 0.174 119.972 119.800 -0.004 0.000 1.993 656 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 656 Q C 2.056 178.059 176.000 0.006 0.000 0.984 656 Q CA 1.693 57.497 55.803 0.002 0.000 0.837 656 Q CB -0.051 28.689 28.738 0.003 0.000 0.902 656 Q HN 0.265 nan 8.270 nan 0.000 0.423 657 K N 0.068 120.472 120.400 0.007 0.000 2.160 657 K HA -0.149 4.171 4.320 0.000 0.000 0.206 657 K C 2.036 178.641 176.600 0.009 0.000 1.047 657 K CA 1.305 57.599 56.287 0.011 0.000 0.930 657 K CB -0.066 32.443 32.500 0.015 0.000 0.720 657 K HN 0.086 nan 8.250 nan 0.000 0.450 658 V N 1.250 121.166 119.914 0.003 0.000 2.379 658 V HA -0.149 3.971 4.120 0.000 0.000 0.243 658 V C 1.957 178.061 176.094 0.017 0.000 1.035 658 V CA 1.411 63.710 62.300 -0.001 0.000 1.035 658 V CB -0.325 31.488 31.823 -0.017 0.000 0.673 658 V HN 0.288 nan 8.190 nan 0.000 0.457 659 E N 0.178 120.388 120.200 0.017 0.000 2.118 659 E HA -0.267 4.083 4.350 0.000 0.000 0.195 659 E C 2.288 178.902 176.600 0.024 0.000 0.992 659 E CA 1.227 57.642 56.400 0.024 0.000 0.804 659 E CB -0.149 29.560 29.700 0.015 0.000 0.741 659 E HN 0.384 nan 8.360 nan 0.000 0.458 660 K N 0.892 121.303 120.400 0.019 0.000 2.026 660 K HA -0.179 4.141 4.320 0.000 0.000 0.208 660 K C 2.184 178.797 176.600 0.023 0.000 1.048 660 K CA 0.800 57.098 56.287 0.018 0.000 0.929 660 K CB -0.184 32.325 32.500 0.014 0.000 0.713 660 K HN 0.022 nan 8.250 nan 0.000 0.439 661 L N 2.104 123.342 121.223 0.024 0.000 1.978 661 L HA -0.255 4.085 4.340 0.000 0.000 0.218 661 L C 1.931 178.828 176.870 0.044 0.000 1.075 661 L CA 2.013 56.871 54.840 0.030 0.000 0.767 661 L CB -0.778 41.294 42.059 0.022 0.000 0.890 661 L HN 0.215 nan 8.230 nan 0.000 0.434 662 D N -1.459 118.977 120.400 0.060 0.000 2.350 662 D HA -0.082 4.558 4.640 0.000 0.000 0.216 662 D C 2.295 178.625 176.300 0.050 0.000 0.968 662 D CA 0.418 54.466 54.000 0.080 0.000 0.894 662 D CB 0.011 40.883 40.800 0.120 0.000 0.909 662 D HN 0.323 nan 8.370 nan 0.000 0.520 663 R N 0.100 120.621 120.500 0.036 0.000 2.061 663 R HA -0.016 4.324 4.340 0.000 0.000 0.230 663 R C 2.467 178.781 176.300 0.024 0.000 1.140 663 R CA 0.801 56.916 56.100 0.025 0.000 0.940 663 R CB -0.524 29.788 30.300 0.020 0.000 0.839 663 R HN 0.213 nan 8.270 nan 0.000 0.429 664 L N 1.108 122.346 121.223 0.025 0.000 1.970 664 L HA -0.179 4.161 4.340 0.000 0.000 0.212 664 L C 2.358 179.243 176.870 0.025 0.000 1.071 664 L CA 1.270 56.123 54.840 0.022 0.000 0.751 664 L CB -0.823 41.249 42.059 0.021 0.000 0.889 664 L HN 0.038 nan 8.230 nan 0.000 0.432 665 K N 1.227 121.647 120.400 0.034 0.000 2.074 665 K HA -0.124 4.196 4.320 0.000 0.000 0.209 665 K C 1.650 178.268 176.600 0.031 0.000 1.048 665 K CA 1.722 58.032 56.287 0.038 0.000 0.926 665 K CB -0.685 31.850 32.500 0.058 0.000 0.713 665 K HN 0.389 nan 8.250 nan 0.000 0.444 666 A N 2.170 125.007 122.820 0.029 0.000 2.684 666 A HA 0.126 4.446 4.320 0.000 0.000 0.288 666 A C 0.497 178.090 177.584 0.014 0.000 1.337 666 A CA -0.514 51.535 52.037 0.019 0.000 0.946 666 A CB -0.333 18.676 19.000 0.016 0.000 1.093 666 A HN 0.126 nan 8.150 nan 0.000 0.543 667 R N 0.441 120.950 120.500 0.015 0.000 2.738 667 R HA 0.597 4.938 4.340 0.000 0.000 0.268 667 R C -0.066 176.240 176.300 0.009 0.000 1.062 667 R CA 0.943 57.050 56.100 0.012 0.000 1.158 667 R CB 0.271 30.578 30.300 0.013 0.000 1.046 667 R HN 0.441 nan 8.270 nan 0.000 0.493 668 A N 0.000 122.825 122.820 0.008 0.000 2.254 668 A HA 0.000 4.320 4.320 0.000 0.000 0.244 668 A CA 0.000 52.041 52.037 0.006 0.000 0.836 668 A CB 0.000 19.003 19.000 0.005 0.000 0.831 668 A HN 0.000 nan 8.150 nan 0.000 0.486