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 1ndo_1_D DATA FIRST_RESID 502 DATA SEQUENCE MINIQEDKLV SAHDAEEILR FFNCHDSALQ QEATTLLTQE AHLLDIQAYR DATA SEQUENCE AWLEHCVGSE VQYQVISREL RAASERRYKL NEAMNVYNEN FQQLKVRVEH DATA SEQUENCE QLDPQNWGNS PKLRFTRFIT NVQAAMDVND KELLHIRSNV ILHRARRGNQ DATA SEQUENCE VDVFYAARED KWKRGEGGVR KLVQRFVDYP ERILQTHNLM VFL 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 502 M HA 0.000 nan 4.480 nan 0.000 0.227 502 M C 0.000 176.223 176.300 -0.129 0.000 1.140 502 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 502 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 503 I N 3.119 123.611 120.570 -0.129 0.000 2.416 503 I HA 0.256 4.426 4.170 0.000 0.000 0.288 503 I C -0.096 175.983 176.117 -0.063 0.000 1.051 503 I CA 0.076 61.315 61.300 -0.100 0.000 1.375 503 I CB 0.195 38.139 38.000 -0.093 0.000 1.407 503 I HN 0.628 nan 8.210 nan 0.000 0.516 504 N N 7.080 125.750 118.700 -0.050 0.000 2.558 504 N HA 0.153 4.894 4.740 0.000 0.000 0.233 504 N C 0.871 176.366 175.510 -0.025 0.000 1.038 504 N CA -0.395 52.635 53.050 -0.033 0.000 0.934 504 N CB 0.483 38.954 38.487 -0.027 0.000 1.175 504 N HN 0.618 nan 8.380 nan 0.000 0.512 505 I N 0.289 120.847 120.570 -0.020 0.000 3.334 505 I HA -0.055 4.115 4.170 0.000 0.000 0.282 505 I C 1.047 177.161 176.117 -0.006 0.000 1.313 505 I CA 0.629 61.922 61.300 -0.012 0.000 1.396 505 I CB 0.115 38.111 38.000 -0.006 0.000 1.054 505 I HN 0.376 nan 8.210 nan 0.000 0.495 506 Q N 1.236 121.032 119.800 -0.007 0.000 2.212 506 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 506 Q C 1.679 177.676 176.000 -0.005 0.000 0.950 506 Q CA 1.243 57.044 55.803 -0.004 0.000 0.863 506 Q CB 0.114 28.850 28.738 -0.004 0.000 0.944 506 Q HN 0.680 nan 8.270 nan 0.000 0.465 507 E N 0.546 120.741 120.200 -0.008 0.000 2.102 507 E HA -0.047 4.303 4.350 0.000 0.000 0.190 507 E C 0.158 176.753 176.600 -0.008 0.000 0.971 507 E CA 0.254 56.649 56.400 -0.008 0.000 0.821 507 E CB 0.380 30.073 29.700 -0.011 0.000 0.777 507 E HN 0.070 nan 8.360 nan 0.000 0.460 508 D N 1.232 121.625 120.400 -0.012 0.000 2.558 508 D HA 0.048 4.688 4.640 0.000 0.000 0.221 508 D C 0.214 176.512 176.300 -0.004 0.000 1.143 508 D CA 0.182 54.176 54.000 -0.011 0.000 1.010 508 D CB 0.377 41.164 40.800 -0.020 0.000 1.068 508 D HN 0.020 nan 8.370 nan 0.000 0.511 509 K N 0.571 120.970 120.400 -0.000 0.000 2.362 509 K HA -0.010 4.310 4.320 0.000 0.000 0.200 509 K C 1.561 178.167 176.600 0.009 0.000 1.046 509 K CA 0.622 56.912 56.287 0.004 0.000 0.952 509 K CB 0.461 32.964 32.500 0.004 0.000 0.753 509 K HN 0.349 nan 8.250 nan 0.000 0.466 510 L N 0.750 121.978 121.223 0.009 0.000 2.509 510 L HA 0.055 4.395 4.340 0.000 0.000 0.222 510 L C 0.378 177.260 176.870 0.020 0.000 1.123 510 L CA -0.100 54.749 54.840 0.014 0.000 0.856 510 L CB 0.145 42.212 42.059 0.012 0.000 0.985 510 L HN -0.130 nan 8.230 nan 0.000 0.456 511 V N 0.741 120.664 119.914 0.015 0.000 2.530 511 V HA 0.116 4.236 4.120 0.000 0.000 0.282 511 V C 0.782 176.894 176.094 0.031 0.000 1.048 511 V CA -0.543 61.769 62.300 0.020 0.000 0.997 511 V CB 1.174 32.999 31.823 0.004 0.000 0.987 511 V HN 0.340 nan 8.190 nan 0.000 0.477 512 S N 4.157 119.887 115.700 0.051 0.000 2.603 512 S HA 0.501 4.972 4.470 0.000 0.000 0.268 512 S C 1.288 175.924 174.600 0.060 0.000 1.317 512 S CA -0.018 58.223 58.200 0.067 0.000 1.012 512 S CB 1.535 64.799 63.200 0.107 0.000 0.926 512 S HN 1.026 nan 8.310 nan 0.000 0.539 513 A N 0.895 123.754 122.820 0.064 0.000 1.902 513 A HA -0.143 4.177 4.320 0.000 0.000 0.217 513 A C 2.180 179.801 177.584 0.062 0.000 1.181 513 A CA 1.695 53.761 52.037 0.048 0.000 0.623 513 A CB -1.555 17.473 19.000 0.046 0.000 0.818 513 A HN 1.070 nan 8.150 nan 0.000 0.443 514 H N -0.097 118.980 119.070 0.012 0.000 2.353 514 H HA -0.148 4.408 4.556 0.000 0.000 0.300 514 H C 1.271 176.621 175.328 0.037 0.000 1.090 514 H CA 1.886 57.942 56.048 0.013 0.000 1.327 514 H CB -0.040 29.728 29.762 0.010 0.000 1.383 514 H HN 0.401 nan 8.280 nan 0.000 0.508 515 D N 0.567 120.970 120.400 0.005 0.000 2.117 515 D HA -0.085 4.556 4.640 0.000 0.000 0.197 515 D C 2.286 178.554 176.300 -0.052 0.000 0.987 515 D CA 1.139 55.121 54.000 -0.030 0.000 0.829 515 D CB -0.518 40.318 40.800 0.060 0.000 0.961 515 D HN 0.474 nan 8.370 nan 0.000 0.460 516 A N 0.988 123.785 122.820 -0.038 0.000 1.908 516 A HA -0.232 4.088 4.320 0.000 0.000 0.218 516 A C 2.102 179.645 177.584 -0.069 0.000 1.181 516 A CA 1.669 53.676 52.037 -0.050 0.000 0.627 516 A CB -0.569 18.409 19.000 -0.037 0.000 0.818 516 A HN 0.197 nan 8.150 nan 0.000 0.445 517 E N -0.449 119.695 120.200 -0.092 0.000 2.051 517 E HA -0.172 4.178 4.350 0.000 0.000 0.192 517 E C 2.076 178.602 176.600 -0.125 0.000 0.991 517 E CA 1.221 57.556 56.400 -0.108 0.000 0.799 517 E CB -0.096 29.536 29.700 -0.114 0.000 0.748 517 E HN 0.501 nan 8.360 nan 0.000 0.449 518 E N 0.567 120.675 120.200 -0.153 0.000 2.110 518 E HA -0.177 4.174 4.350 0.000 0.000 0.193 518 E C 2.143 178.818 176.600 0.126 0.000 0.988 518 E CA 0.666 57.042 56.400 -0.039 0.000 0.804 518 E CB -0.212 29.488 29.700 0.000 0.000 0.745 518 E HN 0.340 nan 8.360 nan 0.000 0.458 519 I N 0.547 121.184 120.570 0.111 0.000 2.439 519 I HA -0.231 3.939 4.170 0.000 0.000 0.251 519 I C 2.277 178.494 176.117 0.166 0.000 1.139 519 I CA 0.410 61.835 61.300 0.209 0.000 1.438 519 I CB 0.081 38.135 38.000 0.090 0.000 1.085 519 I HN 0.049 nan 8.210 nan 0.000 0.427 520 L N 1.445 122.680 121.223 0.020 0.000 2.079 520 L HA -0.245 4.095 4.340 0.000 0.000 0.210 520 L C 2.663 179.518 176.870 -0.023 0.000 1.081 520 L CA 2.008 56.844 54.840 -0.007 0.000 0.752 520 L CB -0.786 41.239 42.059 -0.056 0.000 0.896 520 L HN 0.261 nan 8.230 nan 0.000 0.433 521 R N -1.464 118.945 120.500 -0.150 0.000 2.120 521 R HA -0.177 4.164 4.340 0.000 0.000 0.234 521 R C 1.682 177.749 176.300 -0.389 0.000 1.123 521 R CA 1.976 57.850 56.100 -0.377 0.000 0.975 521 R CB -0.400 29.491 30.300 -0.682 0.000 0.866 521 R HN 0.423 nan 8.270 nan 0.000 0.446 522 F N -1.348 118.677 119.950 0.125 0.000 2.678 522 F HA 0.211 4.738 4.527 0.000 0.000 0.291 522 F C 1.501 177.454 175.800 0.255 0.000 1.123 522 F CA -0.275 57.839 58.000 0.190 0.000 1.395 522 F CB -0.162 38.961 39.000 0.204 0.000 1.121 522 F HN -0.127 nan 8.300 nan 0.000 0.592 523 F N 1.172 121.247 119.950 0.208 0.000 2.293 523 F HA -0.138 4.390 4.527 0.000 0.000 0.300 523 F C 1.896 177.738 175.800 0.069 0.000 1.086 523 F CA 0.868 58.930 58.000 0.103 0.000 1.375 523 F CB -0.392 38.641 39.000 0.054 0.000 1.045 523 F HN -0.099 nan 8.300 nan 0.000 0.516 524 N N -0.510 118.319 118.700 0.215 0.000 2.141 524 N HA -0.099 4.642 4.740 0.000 0.000 0.187 524 N C 0.191 175.772 175.510 0.119 0.000 1.068 524 N CA 0.652 53.776 53.050 0.123 0.000 0.906 524 N CB -1.133 37.398 38.487 0.073 0.000 1.069 524 N HN -0.015 nan 8.380 nan 0.000 0.461 525 C N 2.275 121.640 119.300 0.108 0.000 2.667 525 C HA 0.039 4.499 4.460 0.000 0.000 0.392 525 C C 0.567 175.670 174.990 0.188 0.000 1.332 525 C CA -0.123 58.961 59.018 0.110 0.000 1.594 525 C CB -2.144 25.630 27.740 0.057 0.000 2.345 525 C HN 0.314 nan 8.230 nan 0.000 0.594 526 H N 2.648 121.737 119.070 0.032 0.000 2.412 526 H HA 0.103 4.659 4.556 0.000 0.000 0.239 526 H C 0.005 175.344 175.328 0.020 0.000 1.388 526 H CA -0.370 55.696 56.048 0.031 0.000 1.148 526 H CB 0.190 29.947 29.762 -0.008 0.000 1.637 526 H HN 0.700 nan 8.280 nan 0.000 0.542 527 D N 0.221 120.650 120.400 0.047 0.000 2.450 527 D HA -0.057 4.583 4.640 0.000 0.000 0.247 527 D C 0.864 177.162 176.300 -0.003 0.000 1.162 527 D CA 0.446 54.460 54.000 0.023 0.000 0.879 527 D CB 1.298 42.108 40.800 0.017 0.000 1.163 527 D HN 0.163 nan 8.370 nan 0.000 0.472 528 S N 2.968 118.672 115.700 0.007 0.000 2.370 528 S HA -0.170 4.300 4.470 0.000 0.000 0.226 528 S C 1.867 176.459 174.600 -0.015 0.000 1.033 528 S CA 1.273 59.472 58.200 -0.002 0.000 1.011 528 S CB -0.178 63.026 63.200 0.006 0.000 0.852 528 S HN 0.715 nan 8.310 nan 0.000 0.457 529 A N 0.823 123.636 122.820 -0.011 0.000 1.930 529 A HA 0.030 4.350 4.320 0.000 0.000 0.217 529 A C 2.001 179.569 177.584 -0.026 0.000 1.175 529 A CA 0.964 52.991 52.037 -0.016 0.000 0.627 529 A CB -0.508 18.486 19.000 -0.010 0.000 0.815 529 A HN 0.385 nan 8.150 nan 0.000 0.443 530 L N -0.371 120.837 121.223 -0.025 0.000 2.056 530 L HA -0.145 4.195 4.340 0.000 0.000 0.207 530 L C 2.596 179.431 176.870 -0.058 0.000 1.078 530 L CA 1.658 56.479 54.840 -0.032 0.000 0.749 530 L CB -0.858 41.192 42.059 -0.015 0.000 0.901 530 L HN 0.374 nan 8.230 nan 0.000 0.433 531 Q N -0.728 119.031 119.800 -0.069 0.000 2.084 531 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 531 Q C 2.106 178.062 176.000 -0.074 0.000 0.978 531 Q CA 1.812 57.561 55.803 -0.090 0.000 0.844 531 Q CB -0.289 28.395 28.738 -0.090 0.000 0.898 531 Q HN 0.690 nan 8.270 nan 0.000 0.426 532 Q N 0.574 120.341 119.800 -0.056 0.000 2.083 532 Q HA -0.171 4.169 4.340 0.000 0.000 0.198 532 Q C 1.877 177.838 176.000 -0.066 0.000 0.969 532 Q CA 1.382 57.155 55.803 -0.050 0.000 0.838 532 Q CB -0.091 28.626 28.738 -0.034 0.000 0.900 532 Q HN 0.413 nan 8.270 nan 0.000 0.436 533 E N 0.238 120.397 120.200 -0.070 0.000 2.038 533 E HA -0.226 4.124 4.350 0.000 0.000 0.195 533 E C 1.968 178.481 176.600 -0.145 0.000 1.000 533 E CA 1.264 57.610 56.400 -0.090 0.000 0.803 533 E CB -0.249 29.407 29.700 -0.074 0.000 0.750 533 E HN 0.479 nan 8.360 nan 0.000 0.448 534 A N 0.366 123.095 122.820 -0.152 0.000 1.892 534 A HA -0.234 4.086 4.320 0.000 0.000 0.218 534 A C 2.423 179.886 177.584 -0.201 0.000 1.188 534 A CA 2.407 54.316 52.037 -0.214 0.000 0.631 534 A CB -1.194 17.716 19.000 -0.151 0.000 0.822 534 A HN 0.404 nan 8.150 nan 0.000 0.447 535 T N -0.453 114.024 114.554 -0.129 0.000 2.746 535 T HA -0.119 4.231 4.350 0.000 0.000 0.267 535 T C 2.007 176.654 174.700 -0.089 0.000 1.039 535 T CA 1.931 63.977 62.100 -0.091 0.000 1.142 535 T CB -0.542 68.290 68.868 -0.060 0.000 0.866 535 T HN 0.577 nan 8.240 nan 0.000 0.444 536 T N 2.294 116.790 114.554 -0.096 0.000 2.737 536 T HA 0.072 4.422 4.350 0.000 0.000 0.265 536 T C 2.010 176.645 174.700 -0.109 0.000 1.038 536 T CA 0.791 62.843 62.100 -0.080 0.000 1.144 536 T CB -0.461 68.366 68.868 -0.070 0.000 0.866 536 T HN 0.223 nan 8.240 nan 0.000 0.434 537 L N 0.466 121.563 121.223 -0.208 0.000 2.012 537 L HA -0.089 4.251 4.340 0.000 0.000 0.210 537 L C 2.473 179.197 176.870 -0.243 0.000 1.073 537 L CA 1.301 55.943 54.840 -0.331 0.000 0.748 537 L CB -0.532 41.075 42.059 -0.753 0.000 0.891 537 L HN 0.270 nan 8.230 nan 0.000 0.431 538 L N -1.342 119.757 121.223 -0.207 0.000 2.109 538 L HA -0.135 4.205 4.340 0.000 0.000 0.207 538 L C 2.533 179.422 176.870 0.031 0.000 1.086 538 L CA 1.163 55.977 54.840 -0.043 0.000 0.760 538 L CB -0.754 41.283 42.059 -0.037 0.000 0.910 538 L HN 0.250 nan 8.230 nan 0.000 0.437 539 T N -0.884 113.671 114.554 0.001 0.000 2.821 539 T HA -0.168 4.182 4.350 0.000 0.000 0.267 539 T C 1.912 176.656 174.700 0.075 0.000 1.046 539 T CA 1.139 63.254 62.100 0.026 0.000 1.139 539 T CB -0.045 68.826 68.868 0.005 0.000 0.871 539 T HN 0.376 nan 8.240 nan 0.000 0.454 540 Q N 0.431 120.273 119.800 0.070 0.000 2.096 540 Q HA -0.021 4.319 4.340 0.000 0.000 0.197 540 Q C 2.410 178.504 176.000 0.155 0.000 0.964 540 Q CA 0.796 56.663 55.803 0.107 0.000 0.838 540 Q CB -0.081 28.690 28.738 0.056 0.000 0.906 540 Q HN 0.571 nan 8.270 nan 0.000 0.444 541 E N 0.828 121.146 120.200 0.196 0.000 2.085 541 E HA -0.223 4.127 4.350 0.000 0.000 0.194 541 E C 1.843 178.576 176.600 0.221 0.000 0.994 541 E CA 1.137 57.728 56.400 0.319 0.000 0.801 541 E CB -0.017 29.968 29.700 0.475 0.000 0.743 541 E HN 0.320 nan 8.360 nan 0.000 0.453 542 A N 0.133 123.045 122.820 0.153 0.000 1.969 542 A HA -0.201 4.119 4.320 0.000 0.000 0.218 542 A C 1.969 179.599 177.584 0.077 0.000 1.169 542 A CA 1.653 53.736 52.037 0.076 0.000 0.635 542 A CB -0.805 18.219 19.000 0.040 0.000 0.810 542 A HN 0.535 nan 8.150 nan 0.000 0.445 543 H N -0.606 118.458 119.070 -0.011 0.000 2.326 543 H HA -0.012 4.544 4.556 0.000 0.000 0.301 543 H C 1.962 177.268 175.328 -0.037 0.000 1.081 543 H CA 1.252 57.282 56.048 -0.030 0.000 1.334 543 H CB -0.059 29.694 29.762 -0.016 0.000 1.385 543 H HN 0.401 nan 8.280 nan 0.000 0.504 544 L N 0.023 121.294 121.223 0.080 0.000 1.989 544 L HA -0.219 4.121 4.340 0.000 0.000 0.211 544 L C 2.463 179.273 176.870 -0.100 0.000 1.071 544 L CA 0.564 55.396 54.840 -0.013 0.000 0.749 544 L CB -0.315 41.803 42.059 0.098 0.000 0.890 544 L HN 0.316 nan 8.230 nan 0.000 0.431 545 L N -0.231 120.911 121.223 -0.135 0.000 2.042 545 L HA -0.263 4.077 4.340 0.000 0.000 0.210 545 L C 2.194 178.880 176.870 -0.306 0.000 1.076 545 L CA 1.769 56.421 54.840 -0.313 0.000 0.749 545 L CB -1.117 40.745 42.059 -0.329 0.000 0.893 545 L HN 0.254 nan 8.230 nan 0.000 0.432 546 D N -0.602 119.720 120.400 -0.130 0.000 2.178 546 D HA -0.120 4.520 4.640 0.000 0.000 0.201 546 D C 1.960 178.252 176.300 -0.013 0.000 0.980 546 D CA 1.293 55.271 54.000 -0.036 0.000 0.842 546 D CB 0.011 40.818 40.800 0.012 0.000 0.948 546 D HN 0.551 nan 8.370 nan 0.000 0.472 547 I N -2.260 118.284 120.570 -0.043 0.000 3.812 547 I HA 0.158 4.328 4.170 0.000 0.000 0.320 547 I C -0.329 175.680 176.117 -0.180 0.000 1.276 547 I CA -0.044 61.229 61.300 -0.045 0.000 1.164 547 I CB -0.204 37.798 38.000 0.004 0.000 1.009 547 I HN -0.184 nan 8.210 nan 0.000 0.431 548 Q N 0.735 120.295 119.800 -0.400 0.000 2.493 548 Q HA -0.178 4.162 4.340 0.000 0.000 0.278 548 Q C 0.444 176.012 176.000 -0.720 0.000 1.216 548 Q CA 0.515 55.818 55.803 -0.833 0.000 0.875 548 Q CB -1.691 26.785 28.738 -0.438 0.000 1.262 548 Q HN 0.784 nan 8.270 nan 0.000 0.468 549 A N 0.065 122.606 122.820 -0.466 0.000 3.168 549 A HA 0.335 4.655 4.320 0.000 0.000 0.260 549 A C 0.357 177.873 177.584 -0.113 0.000 1.598 549 A CA -0.319 51.587 52.037 -0.219 0.000 1.285 549 A CB -0.328 18.613 19.000 -0.098 0.000 1.149 549 A HN 0.395 nan 8.150 nan 0.000 0.630 550 Y N 0.213 120.525 120.300 0.020 0.000 2.293 550 Y HA -0.166 4.385 4.550 0.000 0.000 0.291 550 Y C 2.407 178.376 175.900 0.115 0.000 1.137 550 Y CA 1.513 59.654 58.100 0.068 0.000 1.202 550 Y CB -0.305 38.181 38.460 0.044 0.000 0.990 550 Y HN 0.510 nan 8.280 nan 0.000 0.537 551 R N -0.237 120.369 120.500 0.176 0.000 2.075 551 R HA -0.113 4.227 4.340 0.000 0.000 0.232 551 R C 2.517 178.835 176.300 0.030 0.000 1.126 551 R CA 1.170 57.317 56.100 0.079 0.000 0.963 551 R CB -0.642 29.682 30.300 0.040 0.000 0.858 551 R HN 0.317 nan 8.270 nan 0.000 0.435 552 A N 0.459 123.308 122.820 0.050 0.000 1.933 552 A HA -0.199 4.121 4.320 0.000 0.000 0.218 552 A C 1.856 179.498 177.584 0.096 0.000 1.175 552 A CA 1.141 53.202 52.037 0.040 0.000 0.628 552 A CB -0.753 18.326 19.000 0.130 0.000 0.814 552 A HN 0.601 nan 8.150 nan 0.000 0.444 553 W N 0.253 121.531 121.300 -0.037 0.000 2.355 553 W HA -0.149 4.511 4.660 0.000 0.000 0.309 553 W C 1.593 178.061 176.519 -0.085 0.000 1.206 553 W CA 1.673 58.994 57.345 -0.041 0.000 1.284 553 W CB -0.481 28.937 29.460 -0.069 0.000 1.145 553 W HN 0.243 nan 8.180 nan 0.000 0.502 554 L N 1.108 122.229 121.223 -0.170 0.000 2.046 554 L HA -0.184 4.156 4.340 0.000 0.000 0.208 554 L C 2.519 179.272 176.870 -0.195 0.000 1.077 554 L CA 2.560 57.161 54.840 -0.398 0.000 0.747 554 L CB -1.499 40.386 42.059 -0.290 0.000 0.896 554 L HN 0.259 nan 8.230 nan 0.000 0.432 555 E N -1.792 118.295 120.200 -0.187 0.000 2.047 555 E HA -0.209 4.142 4.350 0.000 0.000 0.191 555 E C 1.912 178.320 176.600 -0.320 0.000 0.987 555 E CA 1.078 57.311 56.400 -0.279 0.000 0.799 555 E CB 0.004 29.424 29.700 -0.466 0.000 0.752 555 E HN 0.574 nan 8.360 nan 0.000 0.449 556 H N -1.494 117.555 119.070 -0.036 0.000 2.547 556 H HA 0.126 4.682 4.556 0.000 0.000 0.272 556 H C 1.662 176.977 175.328 -0.022 0.000 0.971 556 H CA 0.802 56.840 56.048 -0.017 0.000 1.245 556 H CB 0.338 30.110 29.762 0.017 0.000 1.440 556 H HN 0.294 nan 8.280 nan 0.000 0.540 557 C N 0.277 119.552 119.300 -0.043 0.000 3.364 557 C HA 0.315 4.775 4.460 0.000 0.000 0.340 557 C C 0.963 175.747 174.990 -0.343 0.000 1.336 557 C CA -0.340 58.647 59.018 -0.052 0.000 1.778 557 C CB 0.763 28.502 27.740 -0.001 0.000 2.398 557 C HN -0.027 nan 8.230 nan 0.000 0.667 558 V N 1.764 121.398 119.914 -0.467 0.000 2.435 558 V HA 0.669 4.790 4.120 0.000 0.000 0.290 558 V C 0.686 176.654 176.094 -0.211 0.000 1.030 558 V CA -0.052 61.956 62.300 -0.487 0.000 0.881 558 V CB 1.152 32.531 31.823 -0.741 0.000 0.983 558 V HN 0.446 nan 8.190 nan 0.000 0.445 559 G N 1.994 110.667 108.800 -0.211 0.000 2.507 559 G HA2 0.365 4.325 3.960 0.000 0.000 0.271 559 G HA3 0.365 4.325 3.960 0.000 0.000 0.271 559 G C 1.062 175.863 174.900 -0.166 0.000 1.189 559 G CA 0.314 45.309 45.100 -0.175 0.000 0.859 559 G HN 0.923 nan 8.290 nan 0.000 0.542 560 S N -0.312 115.193 115.700 -0.326 0.000 2.453 560 S HA -0.076 4.394 4.470 0.000 0.000 0.231 560 S C 1.319 175.811 174.600 -0.181 0.000 1.005 560 S CA 1.419 59.331 58.200 -0.481 0.000 0.949 560 S CB -0.080 62.811 63.200 -0.515 0.000 0.774 560 S HN 0.584 nan 8.310 nan 0.000 0.510 561 E N 1.238 121.368 120.200 -0.116 0.000 2.444 561 E HA 0.371 4.721 4.350 0.000 0.000 0.191 561 E C 0.202 176.789 176.600 -0.021 0.000 1.041 561 E CA -0.234 56.133 56.400 -0.056 0.000 0.883 561 E CB 0.056 29.721 29.700 -0.059 0.000 1.024 561 E HN 0.338 nan 8.360 nan 0.000 0.470 562 V N 1.633 121.542 119.914 -0.009 0.000 2.814 562 V HA -0.134 3.986 4.120 0.000 0.000 0.307 562 V C -0.035 176.086 176.094 0.045 0.000 1.089 562 V CA 0.700 62.999 62.300 -0.002 0.000 1.212 562 V CB 1.036 32.850 31.823 -0.016 0.000 0.912 562 V HN 0.355 nan 8.190 nan 0.000 0.497 563 Q N 5.618 125.450 119.800 0.052 0.000 2.357 563 Q HA 0.286 4.626 4.340 0.000 0.000 0.266 563 Q C -1.671 174.408 176.000 0.132 0.000 1.021 563 Q CA -0.677 55.182 55.803 0.094 0.000 0.784 563 Q CB 1.183 29.968 28.738 0.078 0.000 1.243 563 Q HN 0.856 nan 8.270 nan 0.000 0.465 564 Y N 3.963 124.288 120.300 0.042 0.000 2.593 564 Y HA 0.274 4.824 4.550 0.000 0.000 0.331 564 Y C -0.990 174.972 175.900 0.103 0.000 0.986 564 Y CA -0.262 57.864 58.100 0.042 0.000 1.262 564 Y CB 0.986 39.450 38.460 0.006 0.000 1.098 564 Y HN 0.573 nan 8.280 nan 0.000 0.506 565 Q N 4.787 124.499 119.800 -0.147 0.000 2.340 565 Q HA 0.695 5.035 4.340 0.000 0.000 0.268 565 Q C -2.005 173.915 176.000 -0.134 0.000 1.031 565 Q CA -0.879 54.926 55.803 0.005 0.000 0.804 565 Q CB 1.937 30.773 28.738 0.162 0.000 1.286 565 Q HN 0.526 nan 8.270 nan 0.000 0.448 566 V N 5.969 125.885 119.914 0.003 0.000 2.483 566 V HA 0.456 4.576 4.120 0.000 0.000 0.297 566 V C -0.082 176.016 176.094 0.006 0.000 1.027 566 V CA -0.636 61.646 62.300 -0.031 0.000 0.855 566 V CB 1.372 33.291 31.823 0.159 0.000 0.995 566 V HN 0.750 nan 8.190 nan 0.000 0.424 567 I N 1.443 121.965 120.570 -0.080 0.000 2.822 567 I HA 0.861 5.031 4.170 0.000 0.000 0.312 567 I C -0.106 176.047 176.117 0.060 0.000 1.011 567 I CA -0.377 60.931 61.300 0.014 0.000 1.105 567 I CB 2.255 40.288 38.000 0.055 0.000 1.291 567 I HN 0.520 nan 8.210 nan 0.000 0.474 568 S N 2.903 118.648 115.700 0.074 0.000 2.659 568 S HA 0.431 4.902 4.470 0.000 0.000 0.312 568 S C -0.638 174.011 174.600 0.083 0.000 1.114 568 S CA -0.815 57.442 58.200 0.095 0.000 1.063 568 S CB 0.793 64.044 63.200 0.085 0.000 0.996 568 S HN 0.773 nan 8.310 nan 0.000 0.478 569 R N 3.680 124.232 120.500 0.087 0.000 2.265 569 R HA 0.305 4.645 4.340 0.000 0.000 0.319 569 R C -0.033 176.310 176.300 0.072 0.000 1.006 569 R CA -0.440 55.709 56.100 0.082 0.000 0.880 569 R CB 0.779 31.131 30.300 0.087 0.000 1.077 569 R HN 0.780 nan 8.270 nan 0.000 0.454 570 E N 3.486 123.729 120.200 0.072 0.000 2.413 570 E HA -0.019 4.332 4.350 0.000 0.000 0.263 570 E C -0.731 175.902 176.600 0.055 0.000 1.015 570 E CA -0.479 55.959 56.400 0.064 0.000 0.916 570 E CB 0.619 30.366 29.700 0.079 0.000 0.947 570 E HN 0.322 nan 8.360 nan 0.000 0.440 571 L N 5.236 126.482 121.223 0.038 0.000 2.313 571 L HA 0.279 4.619 4.340 0.000 0.000 0.282 571 L C 0.138 177.016 176.870 0.014 0.000 1.092 571 L CA 0.505 55.361 54.840 0.026 0.000 0.831 571 L CB 0.483 42.552 42.059 0.016 0.000 1.159 571 L HN 0.558 nan 8.230 nan 0.000 0.442 572 R N 2.397 122.910 120.500 0.020 0.000 2.837 572 R HA 0.711 5.051 4.340 0.000 0.000 0.271 572 R C -0.661 175.644 176.300 0.010 0.000 0.993 572 R CA -1.084 55.023 56.100 0.012 0.000 0.931 572 R CB 1.428 31.756 30.300 0.047 0.000 1.206 572 R HN 0.607 nan 8.270 nan 0.000 0.474 573 A N 0.894 123.714 122.820 -0.001 0.000 2.540 573 A HA 0.282 4.602 4.320 0.000 0.000 0.239 573 A C 1.329 178.922 177.584 0.015 0.000 1.061 573 A CA 0.709 52.748 52.037 0.002 0.000 0.758 573 A CB 0.145 19.142 19.000 -0.004 0.000 0.991 573 A HN 0.884 nan 8.150 nan 0.000 0.502 574 A N 2.040 124.868 122.820 0.013 0.000 1.972 574 A HA -0.052 4.268 4.320 0.000 0.000 0.219 574 A C 2.179 179.775 177.584 0.019 0.000 1.169 574 A CA 2.118 54.166 52.037 0.018 0.000 0.635 574 A CB -0.700 18.309 19.000 0.014 0.000 0.810 574 A HN 1.723 nan 8.150 nan 0.000 0.446 575 S N -0.581 115.128 115.700 0.016 0.000 2.593 575 S HA 0.140 4.610 4.470 0.000 0.000 0.217 575 S C 0.444 175.058 174.600 0.024 0.000 0.966 575 S CA 0.250 58.461 58.200 0.017 0.000 0.914 575 S CB -0.223 62.984 63.200 0.012 0.000 0.776 575 S HN 0.456 nan 8.310 nan 0.000 0.523 576 E N 1.724 121.942 120.200 0.030 0.000 2.417 576 E HA 0.182 4.533 4.350 0.000 0.000 0.261 576 E C 0.613 177.244 176.600 0.051 0.000 1.000 576 E CA 0.301 56.727 56.400 0.044 0.000 0.919 576 E CB 0.468 30.203 29.700 0.059 0.000 0.955 576 E HN 0.378 nan 8.360 nan 0.000 0.455 577 R N 2.813 123.345 120.500 0.053 0.000 2.513 577 R HA 0.287 4.627 4.340 0.000 0.000 0.245 577 R C 1.508 177.840 176.300 0.054 0.000 0.908 577 R CA 0.031 56.160 56.100 0.047 0.000 1.023 577 R CB 0.401 30.721 30.300 0.033 0.000 1.338 577 R HN 0.343 nan 8.270 nan 0.000 0.575 578 R N -0.804 119.740 120.500 0.073 0.000 2.103 578 R HA 0.136 4.476 4.340 0.000 0.000 0.212 578 R C -0.050 176.308 176.300 0.097 0.000 1.107 578 R CA 0.258 56.402 56.100 0.073 0.000 1.025 578 R CB 0.003 30.346 30.300 0.071 0.000 0.929 578 R HN -0.027 nan 8.270 nan 0.000 0.456 579 Y N 2.554 122.859 120.300 0.009 0.000 2.677 579 Y HA -0.066 4.484 4.550 0.000 0.000 0.335 579 Y C 0.189 176.095 175.900 0.011 0.000 1.162 579 Y CA 0.724 58.830 58.100 0.010 0.000 1.483 579 Y CB 0.337 38.803 38.460 0.010 0.000 1.209 579 Y HN -0.144 nan 8.280 nan 0.000 0.528 580 K N 5.224 125.435 120.400 -0.316 0.000 2.706 580 K HA 0.178 4.498 4.320 0.000 0.000 0.203 580 K C -0.958 175.490 176.600 -0.254 0.000 1.102 580 K CA -0.363 55.813 56.287 -0.186 0.000 1.058 580 K CB 0.368 32.811 32.500 -0.095 0.000 0.779 580 K HN 0.403 nan 8.250 nan 0.000 0.483 581 L N 1.384 122.317 121.223 -0.483 0.000 2.476 581 L HA 0.103 4.443 4.340 0.000 0.000 0.255 581 L C 0.212 177.012 176.870 -0.117 0.000 1.218 581 L CA 0.074 54.728 54.840 -0.311 0.000 0.819 581 L CB 0.015 41.807 42.059 -0.444 0.000 1.119 581 L HN 0.224 nan 8.230 nan 0.000 0.485 582 N N 0.951 119.621 118.700 -0.050 0.000 2.132 582 N HA -0.119 4.621 4.740 0.000 0.000 0.280 582 N C 0.542 176.077 175.510 0.043 0.000 1.318 582 N CA 0.404 53.456 53.050 0.002 0.000 0.822 582 N CB 0.301 38.797 38.487 0.015 0.000 1.058 582 N HN 0.540 nan 8.380 nan 0.000 0.489 583 E N 0.992 121.221 120.200 0.049 0.000 2.230 583 E HA 0.073 4.423 4.350 0.000 0.000 0.192 583 E C 0.018 176.664 176.600 0.077 0.000 0.987 583 E CA 0.367 56.812 56.400 0.074 0.000 0.841 583 E CB 0.333 30.072 29.700 0.064 0.000 0.783 583 E HN 0.648 nan 8.360 nan 0.000 0.481 584 A N 0.712 123.573 122.820 0.069 0.000 2.587 584 A HA 0.617 4.937 4.320 0.000 0.000 0.293 584 A C -1.137 176.485 177.584 0.063 0.000 1.087 584 A CA -0.903 51.179 52.037 0.074 0.000 0.692 584 A CB 1.166 20.222 19.000 0.093 0.000 1.291 584 A HN 0.086 nan 8.150 nan 0.000 0.407 585 M N 0.148 119.783 119.600 0.059 0.000 2.662 585 M HA 0.624 5.104 4.480 0.000 0.000 0.310 585 M C -1.008 175.321 176.300 0.048 0.000 1.204 585 M CA -0.756 54.571 55.300 0.045 0.000 0.891 585 M CB 1.044 33.663 32.600 0.031 0.000 1.732 585 M HN 0.341 nan 8.290 nan 0.000 0.467 586 N N 0.826 119.551 118.700 0.040 0.000 2.422 586 N HA 0.313 5.053 4.740 0.000 0.000 0.266 586 N C 0.460 175.973 175.510 0.005 0.000 1.007 586 N CA -0.272 52.806 53.050 0.048 0.000 0.941 586 N CB 1.961 40.486 38.487 0.065 0.000 1.115 586 N HN 0.641 nan 8.380 nan 0.000 0.492 587 V N 2.401 122.314 119.914 -0.001 0.000 2.407 587 V HA -0.053 4.067 4.120 0.000 0.000 0.245 587 V C -0.167 175.782 176.094 -0.242 0.000 1.041 587 V CA 1.430 63.667 62.300 -0.105 0.000 1.040 587 V CB -0.350 31.433 31.823 -0.068 0.000 0.671 587 V HN 0.553 nan 8.190 nan 0.000 0.455 588 Y N -0.596 119.727 120.300 0.037 0.000 2.477 588 Y HA 0.582 5.133 4.550 0.000 0.000 0.347 588 Y C 0.035 175.992 175.900 0.094 0.000 0.981 588 Y CA -1.068 57.091 58.100 0.099 0.000 1.033 588 Y CB 1.631 40.213 38.460 0.204 0.000 1.245 588 Y HN -0.008 nan 8.280 nan 0.000 0.455 589 N N 1.889 120.754 118.700 0.275 0.000 2.679 589 N HA 0.090 4.830 4.740 0.000 0.000 0.240 589 N C -1.818 173.808 175.510 0.193 0.000 1.537 589 N CA -0.254 52.917 53.050 0.201 0.000 0.793 589 N CB 0.367 38.933 38.487 0.133 0.000 1.391 589 N HN 0.521 nan 8.380 nan 0.000 0.524 590 E N 0.255 120.612 120.200 0.261 0.000 2.214 590 E HA 0.310 4.660 4.350 0.000 0.000 0.274 590 E C 0.140 176.830 176.600 0.149 0.000 0.977 590 E CA -0.548 55.976 56.400 0.207 0.000 0.827 590 E CB 1.285 31.136 29.700 0.253 0.000 1.130 590 E HN 0.634 nan 8.360 nan 0.000 0.394 591 N N 0.215 118.974 118.700 0.099 0.000 2.538 591 N HA 0.121 4.861 4.740 0.000 0.000 0.292 591 N C 0.465 176.017 175.510 0.069 0.000 1.262 591 N CA -0.670 52.435 53.050 0.091 0.000 0.976 591 N CB 0.238 38.775 38.487 0.083 0.000 1.161 591 N HN 0.381 nan 8.380 nan 0.000 0.598 592 F N -0.182 119.737 119.950 -0.051 0.000 2.134 592 F HA -0.113 4.414 4.527 0.000 0.000 0.299 592 F C 2.127 177.887 175.800 -0.067 0.000 1.097 592 F CA 1.573 59.517 58.000 -0.095 0.000 1.264 592 F CB 0.018 38.950 39.000 -0.112 0.000 1.001 592 F HN 0.352 nan 8.300 nan 0.000 0.479 593 Q N 0.084 119.956 119.800 0.121 0.000 2.119 593 Q HA -0.208 4.132 4.340 0.000 0.000 0.201 593 Q C 2.198 178.183 176.000 -0.026 0.000 0.972 593 Q CA 1.541 57.374 55.803 0.050 0.000 0.847 593 Q CB -0.628 28.154 28.738 0.074 0.000 0.903 593 Q HN 0.576 nan 8.270 nan 0.000 0.433 594 Q N 0.211 120.007 119.800 -0.007 0.000 2.124 594 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 594 Q C 2.246 178.234 176.000 -0.021 0.000 0.977 594 Q CA 0.856 56.661 55.803 0.004 0.000 0.850 594 Q CB -0.059 28.707 28.738 0.047 0.000 0.901 594 Q HN 0.308 nan 8.270 nan 0.000 0.429 595 L N 0.308 121.465 121.223 -0.110 0.000 2.046 595 L HA -0.218 4.122 4.340 0.000 0.000 0.208 595 L C 2.196 178.957 176.870 -0.182 0.000 1.077 595 L CA 1.275 56.010 54.840 -0.175 0.000 0.747 595 L CB -0.305 41.503 42.059 -0.420 0.000 0.896 595 L HN 0.124 nan 8.230 nan 0.000 0.432 596 K N -0.397 119.842 120.400 -0.268 0.000 2.057 596 K HA -0.136 4.185 4.320 0.000 0.000 0.207 596 K C 2.031 178.592 176.600 -0.065 0.000 1.049 596 K CA 1.134 57.308 56.287 -0.189 0.000 0.931 596 K CB -0.251 32.157 32.500 -0.154 0.000 0.714 596 K HN 0.059 nan 8.250 nan 0.000 0.440 597 V N 1.355 121.246 119.914 -0.039 0.000 2.332 597 V HA -0.273 3.847 4.120 0.000 0.000 0.248 597 V C 2.200 178.306 176.094 0.021 0.000 1.055 597 V CA 1.745 64.042 62.300 -0.005 0.000 1.038 597 V CB -0.449 31.368 31.823 -0.010 0.000 0.651 597 V HN 0.279 nan 8.190 nan 0.000 0.450 598 R N -0.662 119.857 120.500 0.032 0.000 2.092 598 R HA -0.096 4.244 4.340 0.000 0.000 0.231 598 R C 2.208 178.550 176.300 0.071 0.000 1.119 598 R CA 1.243 57.386 56.100 0.071 0.000 0.970 598 R CB -0.410 29.981 30.300 0.153 0.000 0.864 598 R HN 0.407 nan 8.270 nan 0.000 0.440 599 V N 1.065 121.009 119.914 0.049 0.000 2.358 599 V HA -0.183 3.938 4.120 0.000 0.000 0.246 599 V C 2.158 178.272 176.094 0.033 0.000 1.047 599 V CA 1.581 63.898 62.300 0.027 0.000 1.035 599 V CB -0.317 31.529 31.823 0.038 0.000 0.658 599 V HN 0.229 nan 8.190 nan 0.000 0.452 600 E N -0.313 119.903 120.200 0.028 0.000 2.051 600 E HA -0.218 4.133 4.350 0.000 0.000 0.192 600 E C 2.188 178.800 176.600 0.021 0.000 0.991 600 E CA 1.400 57.812 56.400 0.021 0.000 0.799 600 E CB -0.597 29.113 29.700 0.017 0.000 0.748 600 E HN 0.730 nan 8.360 nan 0.000 0.449 601 H N 0.665 119.703 119.070 -0.054 0.000 2.387 601 H HA -0.099 4.458 4.556 0.000 0.000 0.299 601 H C 1.696 176.977 175.328 -0.080 0.000 1.099 601 H CA 1.352 57.355 56.048 -0.075 0.000 1.315 601 H CB 0.491 30.207 29.762 -0.076 0.000 1.380 601 H HN 0.057 nan 8.280 nan 0.000 0.513 602 Q N 0.604 120.323 119.800 -0.134 0.000 2.119 602 Q HA -0.047 4.294 4.340 0.000 0.000 0.201 602 Q C 2.566 178.523 176.000 -0.072 0.000 0.972 602 Q CA 0.831 56.550 55.803 -0.141 0.000 0.847 602 Q CB -0.028 28.644 28.738 -0.110 0.000 0.903 602 Q HN 0.560 nan 8.270 nan 0.000 0.433 603 L N 0.461 121.668 121.223 -0.028 0.000 2.592 603 L HA 0.139 4.479 4.340 0.000 0.000 0.227 603 L C 0.830 177.657 176.870 -0.072 0.000 1.127 603 L CA -0.185 54.648 54.840 -0.011 0.000 0.884 603 L CB -0.109 41.967 42.059 0.029 0.000 1.065 603 L HN 0.039 nan 8.230 nan 0.000 0.457 604 D N 2.550 122.871 120.400 -0.132 0.000 2.425 604 D HA 0.038 4.679 4.640 0.000 0.000 0.247 604 D C -1.467 174.703 176.300 -0.217 0.000 1.147 604 D CA -1.434 52.467 54.000 -0.164 0.000 0.879 604 D CB 1.845 42.527 40.800 -0.197 0.000 1.179 604 D HN -0.031 nan 8.370 nan 0.000 0.456 605 P HA -0.050 nan 4.420 nan 0.000 0.237 605 P C 0.471 177.549 177.300 -0.370 0.000 1.178 605 P CA 0.745 63.731 63.100 -0.191 0.000 0.766 605 P CB 0.374 32.014 31.700 -0.101 0.000 0.876 606 Q N -0.663 118.800 119.800 -0.562 0.000 2.220 606 Q HA 0.086 4.426 4.340 0.000 0.000 0.205 606 Q C 0.476 175.609 176.000 -1.444 0.000 0.865 606 Q CA -0.269 54.797 55.803 -1.228 0.000 0.960 606 Q CB -0.119 28.148 28.738 -0.784 0.000 1.097 606 Q HN 0.078 nan 8.270 nan 0.000 0.493 607 N N 0.357 118.575 118.700 -0.804 0.000 2.549 607 N HA -0.042 4.699 4.740 0.000 0.000 0.267 607 N C -0.072 175.182 175.510 -0.426 0.000 1.182 607 N CA 0.057 52.741 53.050 -0.610 0.000 1.019 607 N CB -0.001 38.198 38.487 -0.481 0.000 1.380 607 N HN 0.295 nan 8.380 nan 0.000 0.505 608 W N 1.952 123.229 121.300 -0.039 0.000 2.350 608 W HA -0.026 4.634 4.660 0.000 0.000 0.289 608 W C 2.195 178.699 176.519 -0.025 0.000 1.215 608 W CA 0.354 57.685 57.345 -0.024 0.000 1.236 608 W CB -0.167 29.286 29.460 -0.012 0.000 1.130 608 W HN 0.508 nan 8.180 nan 0.000 0.541 609 G N 0.108 108.995 108.800 0.146 0.000 2.679 609 G HA2 -0.186 3.774 3.960 0.000 0.000 0.212 609 G HA3 -0.186 3.774 3.960 0.000 0.000 0.212 609 G C 1.108 176.031 174.900 0.039 0.000 1.137 609 G CA 0.496 45.646 45.100 0.083 0.000 0.787 609 G HN 0.119 nan 8.290 nan 0.000 0.534 610 N N 0.044 118.754 118.700 0.016 0.000 2.268 610 N HA 0.128 4.868 4.740 0.000 0.000 0.204 610 N C -0.222 175.307 175.510 0.032 0.000 1.124 610 N CA 0.051 53.110 53.050 0.016 0.000 0.838 610 N CB 0.828 39.309 38.487 -0.010 0.000 0.994 610 N HN 0.097 nan 8.380 nan 0.000 0.489 611 S N 1.636 117.371 115.700 0.058 0.000 2.552 611 S HA 0.464 4.934 4.470 0.000 0.000 0.314 611 S C -2.535 172.095 174.600 0.049 0.000 1.099 611 S CA -1.373 56.864 58.200 0.062 0.000 1.070 611 S CB 0.958 64.217 63.200 0.099 0.000 0.998 611 S HN -0.005 nan 8.310 nan 0.000 0.474 612 P HA 0.117 nan 4.420 nan 0.000 0.269 612 P C -0.537 176.773 177.300 0.017 0.000 1.215 612 P CA -0.401 62.711 63.100 0.021 0.000 0.780 612 P CB 0.367 32.073 31.700 0.011 0.000 0.898 613 K N 1.565 121.977 120.400 0.021 0.000 2.524 613 K HA 0.005 4.325 4.320 0.000 0.000 0.279 613 K C -0.073 176.534 176.600 0.012 0.000 0.993 613 K CA -0.321 55.983 56.287 0.029 0.000 1.030 613 K CB 0.020 32.539 32.500 0.032 0.000 0.891 613 K HN 0.208 nan 8.250 nan 0.000 0.488 614 L N 3.695 124.931 121.223 0.022 0.000 2.466 614 L HA 0.242 4.582 4.340 0.000 0.000 0.257 614 L C 0.410 177.233 176.870 -0.079 0.000 1.189 614 L CA 0.433 55.227 54.840 -0.076 0.000 0.813 614 L CB 0.686 42.686 42.059 -0.099 0.000 1.118 614 L HN 0.607 nan 8.230 nan 0.000 0.471 615 R N 1.699 122.068 120.500 -0.218 0.000 2.480 615 R HA 0.496 4.837 4.340 0.000 0.000 0.306 615 R C -1.485 174.684 176.300 -0.219 0.000 0.958 615 R CA -0.430 55.612 56.100 -0.096 0.000 0.861 615 R CB 1.238 31.531 30.300 -0.012 0.000 1.171 615 R HN 0.283 nan 8.270 nan 0.000 0.445 616 F N 0.259 120.246 119.950 0.061 0.000 2.520 616 F HA 0.489 5.016 4.527 0.000 0.000 0.322 616 F C 0.184 176.008 175.800 0.040 0.000 1.103 616 F CA -0.397 57.644 58.000 0.069 0.000 0.926 616 F CB 2.564 41.578 39.000 0.024 0.000 1.154 616 F HN 0.221 nan 8.300 nan 0.000 0.453 617 T N 2.902 117.597 114.554 0.236 0.000 3.011 617 T HA 0.505 4.855 4.350 0.000 0.000 0.303 617 T C -0.584 174.005 174.700 -0.184 0.000 0.997 617 T CA -0.855 61.223 62.100 -0.037 0.000 1.007 617 T CB 1.395 70.218 68.868 -0.076 0.000 1.017 617 T HN 0.433 nan 8.240 nan 0.000 0.443 618 R N 1.626 121.902 120.500 -0.373 0.000 2.514 618 R HA 0.668 5.008 4.340 0.000 0.000 0.301 618 R C -1.298 174.680 176.300 -0.536 0.000 0.962 618 R CA -0.745 55.195 56.100 -0.265 0.000 0.882 618 R CB 1.370 31.628 30.300 -0.069 0.000 1.143 618 R HN 0.491 nan 8.270 nan 0.000 0.452 619 F N 3.845 123.825 119.950 0.050 0.000 2.434 619 F HA 0.418 4.945 4.527 0.000 0.000 0.355 619 F C -0.184 175.642 175.800 0.044 0.000 1.115 619 F CA -0.850 57.170 58.000 0.034 0.000 1.010 619 F CB 1.107 40.122 39.000 0.024 0.000 1.234 619 F HN 0.103 nan 8.300 nan 0.000 0.439 620 I N 3.196 123.854 120.570 0.146 0.000 2.354 620 I HA 0.478 4.648 4.170 0.000 0.000 0.292 620 I C 0.291 176.466 176.117 0.097 0.000 0.989 620 I CA -0.274 61.093 61.300 0.112 0.000 1.188 620 I CB 1.317 39.360 38.000 0.072 0.000 1.342 620 I HN 0.655 nan 8.210 nan 0.000 0.457 621 T N 1.497 116.104 114.554 0.089 0.000 2.804 621 T HA 0.463 4.814 4.350 0.000 0.000 0.290 621 T C 0.044 174.769 174.700 0.041 0.000 1.099 621 T CA -0.691 61.449 62.100 0.066 0.000 1.011 621 T CB 1.438 70.352 68.868 0.075 0.000 1.291 621 T HN 0.445 nan 8.240 nan 0.000 0.523 622 N N -0.767 117.950 118.700 0.028 0.000 2.735 622 N HA -0.115 4.625 4.740 0.000 0.000 0.248 622 N C -0.302 175.194 175.510 -0.024 0.000 1.083 622 N CA 0.742 53.798 53.050 0.010 0.000 0.703 622 N CB -1.815 36.684 38.487 0.020 0.000 1.005 622 N HN 0.677 nan 8.380 nan 0.000 0.550 623 V N 0.485 120.380 119.914 -0.031 0.000 2.529 623 V HA 0.035 4.155 4.120 0.000 0.000 0.292 623 V C 0.756 176.772 176.094 -0.129 0.000 1.028 623 V CA 0.475 62.732 62.300 -0.072 0.000 1.074 623 V CB 1.020 32.807 31.823 -0.060 0.000 0.958 623 V HN 0.201 nan 8.190 nan 0.000 0.481 624 Q N 3.055 122.718 119.800 -0.227 0.000 2.356 624 Q HA 0.781 5.121 4.340 0.000 0.000 0.270 624 Q C -0.671 175.215 176.000 -0.190 0.000 1.058 624 Q CA -0.608 54.990 55.803 -0.341 0.000 0.802 624 Q CB 2.598 30.969 28.738 -0.611 0.000 1.303 624 Q HN 0.862 nan 8.270 nan 0.000 0.444 625 A N 1.318 124.136 122.820 -0.003 0.000 2.371 625 A HA 0.941 5.261 4.320 0.000 0.000 0.311 625 A C -1.432 176.328 177.584 0.294 0.000 1.068 625 A CA -0.469 51.691 52.037 0.206 0.000 0.744 625 A CB 1.666 20.684 19.000 0.030 0.000 1.239 625 A HN 0.692 nan 8.150 nan 0.000 0.435 626 A N 2.752 125.755 122.820 0.305 0.000 2.488 626 A HA 0.635 4.955 4.320 0.000 0.000 0.295 626 A C -0.572 177.088 177.584 0.127 0.000 1.045 626 A CA -0.567 51.530 52.037 0.101 0.000 0.703 626 A CB 0.863 19.786 19.000 -0.129 0.000 1.271 626 A HN 0.757 nan 8.150 nan 0.000 0.400 627 M N 1.715 121.369 119.600 0.090 0.000 2.245 627 M HA 0.093 4.573 4.480 0.000 0.000 0.344 627 M C 0.190 176.576 176.300 0.143 0.000 1.170 627 M CA 0.095 55.461 55.300 0.110 0.000 1.135 627 M CB -0.122 32.514 32.600 0.061 0.000 1.574 627 M HN 0.896 nan 8.290 nan 0.000 0.452 628 D N 1.110 121.637 120.400 0.213 0.000 2.414 628 D HA 0.130 4.771 4.640 0.000 0.000 0.242 628 D C 1.011 177.363 176.300 0.086 0.000 1.129 628 D CA -0.199 53.933 54.000 0.220 0.000 0.885 628 D CB 1.124 42.063 40.800 0.232 0.000 1.198 628 D HN 0.357 nan 8.370 nan 0.000 0.437 629 V N 3.417 123.357 119.914 0.043 0.000 2.358 629 V HA -0.185 3.935 4.120 0.000 0.000 0.246 629 V C 1.746 177.854 176.094 0.024 0.000 1.047 629 V CA 1.522 63.833 62.300 0.018 0.000 1.035 629 V CB -0.592 31.228 31.823 -0.004 0.000 0.658 629 V HN 0.589 nan 8.190 nan 0.000 0.452 630 N N -0.396 118.323 118.700 0.032 0.000 2.278 630 N HA -0.016 4.724 4.740 0.000 0.000 0.181 630 N C 0.823 176.348 175.510 0.026 0.000 1.023 630 N CA 0.743 53.808 53.050 0.025 0.000 0.862 630 N CB -0.128 38.372 38.487 0.023 0.000 1.003 630 N HN 0.409 nan 8.380 nan 0.000 0.431 631 D N 1.310 121.731 120.400 0.035 0.000 2.428 631 D HA 0.062 4.702 4.640 0.000 0.000 0.221 631 D C 0.684 177.001 176.300 0.028 0.000 1.123 631 D CA -0.291 53.724 54.000 0.024 0.000 0.869 631 D CB 0.869 41.680 40.800 0.017 0.000 1.032 631 D HN 0.160 nan 8.370 nan 0.000 0.506 632 K N 2.448 122.862 120.400 0.022 0.000 2.504 632 K HA 0.016 4.336 4.320 0.000 0.000 0.195 632 K C 0.725 177.339 176.600 0.022 0.000 1.036 632 K CA 0.943 57.244 56.287 0.024 0.000 0.984 632 K CB 0.354 32.865 32.500 0.018 0.000 0.788 632 K HN 0.117 nan 8.250 nan 0.000 0.488 633 E N 0.334 120.545 120.200 0.018 0.000 2.474 633 E HA 0.064 4.415 4.350 0.000 0.000 0.195 633 E C -0.506 176.108 176.600 0.023 0.000 1.039 633 E CA -0.024 56.387 56.400 0.019 0.000 0.881 633 E CB 0.326 30.033 29.700 0.012 0.000 0.970 633 E HN 0.226 nan 8.360 nan 0.000 0.486 634 L N 1.873 123.105 121.223 0.015 0.000 2.265 634 L HA 0.282 4.622 4.340 0.000 0.000 0.289 634 L C -0.878 175.988 176.870 -0.008 0.000 1.033 634 L CA -0.681 54.153 54.840 -0.010 0.000 0.814 634 L CB 0.911 42.941 42.059 -0.049 0.000 1.203 634 L HN -0.126 nan 8.230 nan 0.000 0.423 635 L N 5.382 126.621 121.223 0.026 0.000 2.272 635 L HA 0.407 4.748 4.340 0.000 0.000 0.289 635 L C -0.448 176.464 176.870 0.071 0.000 1.032 635 L CA -0.038 54.848 54.840 0.076 0.000 0.810 635 L CB 0.595 42.716 42.059 0.103 0.000 1.205 635 L HN 0.505 nan 8.230 nan 0.000 0.422 636 H N 6.941 126.113 119.070 0.171 0.000 2.800 636 H HA 0.326 4.882 4.556 0.000 0.000 0.291 636 H C -0.607 174.954 175.328 0.387 0.000 1.076 636 H CA 0.097 56.298 56.048 0.255 0.000 1.452 636 H CB 0.721 30.567 29.762 0.141 0.000 1.461 636 H HN 0.517 nan 8.280 nan 0.000 0.488 637 I N 3.687 124.537 120.570 0.467 0.000 2.436 637 I HA 0.283 4.453 4.170 0.000 0.000 0.289 637 I C 0.293 176.570 176.117 0.268 0.000 1.010 637 I CA -0.567 60.919 61.300 0.310 0.000 1.098 637 I CB 2.033 40.108 38.000 0.125 0.000 1.266 637 I HN 0.329 nan 8.210 nan 0.000 0.434 638 R N 4.904 125.419 120.500 0.025 0.000 2.393 638 R HA 0.722 5.062 4.340 0.000 0.000 0.310 638 R C -0.836 175.422 176.300 -0.070 0.000 0.968 638 R CA -0.186 55.877 56.100 -0.061 0.000 0.867 638 R CB 1.532 31.619 30.300 -0.355 0.000 1.124 638 R HN 0.859 nan 8.270 nan 0.000 0.450 639 S N 2.634 118.351 115.700 0.027 0.000 2.596 639 S HA 0.517 4.988 4.470 0.000 0.000 0.270 639 S C -1.430 173.212 174.600 0.071 0.000 1.155 639 S CA -1.198 57.023 58.200 0.034 0.000 0.827 639 S CB 1.710 64.943 63.200 0.055 0.000 1.130 639 S HN 0.608 nan 8.310 nan 0.000 0.467 640 N N 0.013 118.757 118.700 0.074 0.000 2.361 640 N HA 0.711 5.451 4.740 0.000 0.000 0.302 640 N C -1.470 174.113 175.510 0.123 0.000 1.074 640 N CA -0.556 52.553 53.050 0.098 0.000 0.850 640 N CB 1.896 40.438 38.487 0.091 0.000 1.228 640 N HN 0.669 nan 8.380 nan 0.000 0.491 641 V N 2.139 122.139 119.914 0.144 0.000 2.789 641 V HA 0.597 4.717 4.120 0.000 0.000 0.311 641 V C -1.082 175.115 176.094 0.171 0.000 1.073 641 V CA -0.724 61.675 62.300 0.164 0.000 0.921 641 V CB 1.573 33.491 31.823 0.159 0.000 1.009 641 V HN 0.543 nan 8.190 nan 0.000 0.426 642 I N 6.923 127.605 120.570 0.185 0.000 2.362 642 I HA 0.476 4.646 4.170 0.000 0.000 0.289 642 I C -0.662 175.615 176.117 0.266 0.000 0.994 642 I CA -0.468 60.888 61.300 0.093 0.000 1.158 642 I CB 1.721 39.732 38.000 0.018 0.000 1.315 642 I HN 0.483 nan 8.210 nan 0.000 0.451 643 L N 6.837 128.198 121.223 0.231 0.000 2.325 643 L HA 0.467 4.807 4.340 0.000 0.000 0.281 643 L C -0.803 176.314 176.870 0.412 0.000 1.004 643 L CA -0.496 54.543 54.840 0.331 0.000 0.823 643 L CB 1.101 43.326 42.059 0.277 0.000 1.236 643 L HN 0.611 nan 8.230 nan 0.000 0.415 644 H N 6.229 125.480 119.070 0.303 0.000 2.504 644 H HA 0.374 4.930 4.556 0.001 0.000 0.322 644 H C -1.411 174.012 175.328 0.159 0.000 1.055 644 H CA -0.657 55.528 56.048 0.229 0.000 1.231 644 H CB 1.307 31.224 29.762 0.258 0.000 1.417 644 H HN 0.684 nan 8.280 nan 0.000 0.472 645 R N 4.000 124.416 120.500 -0.141 0.000 2.393 645 R HA 0.627 4.967 4.340 0.000 0.000 0.315 645 R C -1.642 174.404 176.300 -0.423 0.000 0.952 645 R CA -0.705 55.203 56.100 -0.319 0.000 0.842 645 R CB 0.923 31.114 30.300 -0.183 0.000 1.163 645 R HN 0.645 nan 8.270 nan 0.000 0.450 646 A N 4.924 127.522 122.820 -0.369 0.000 2.365 646 A HA 0.753 5.073 4.320 0.000 0.000 0.318 646 A C -1.053 176.418 177.584 -0.187 0.000 1.091 646 A CA -0.894 51.000 52.037 -0.238 0.000 0.763 646 A CB 1.184 20.138 19.000 -0.077 0.000 1.248 646 A HN 0.958 nan 8.150 nan 0.000 0.442 647 R N 1.197 121.614 120.500 -0.139 0.000 2.690 647 R HA 0.638 4.978 4.340 0.000 0.000 0.269 647 R C -0.716 175.537 176.300 -0.078 0.000 1.037 647 R CA -0.920 55.114 56.100 -0.110 0.000 0.877 647 R CB 0.761 30.982 30.300 -0.132 0.000 1.255 647 R HN 0.676 nan 8.270 nan 0.000 0.467 648 R N 0.837 121.305 120.500 -0.053 0.000 3.333 648 R HA -0.270 4.070 4.340 0.000 0.000 0.256 648 R C 0.735 177.016 176.300 -0.032 0.000 1.010 648 R CA 1.172 57.249 56.100 -0.039 0.000 0.680 648 R CB -1.894 28.377 30.300 -0.050 0.000 1.102 648 R HN 1.257 nan 8.270 nan 0.000 0.440 649 G N 0.555 109.341 108.800 -0.024 0.000 4.890 649 G HA2 -0.454 3.506 3.960 0.000 0.000 0.221 649 G HA3 -0.454 3.506 3.960 0.000 0.000 0.221 649 G C 0.273 175.165 174.900 -0.012 0.000 1.472 649 G CA 0.492 45.584 45.100 -0.013 0.000 0.962 649 G HN 0.605 nan 8.290 nan 0.000 0.671 650 N N 0.780 119.469 118.700 -0.018 0.000 2.240 650 N HA 0.250 4.991 4.740 0.000 0.000 0.240 650 N C 0.189 175.689 175.510 -0.017 0.000 1.277 650 N CA 0.680 53.724 53.050 -0.009 0.000 0.873 650 N CB 0.340 38.828 38.487 0.000 0.000 1.222 650 N HN 0.797 nan 8.380 nan 0.000 0.507 651 Q N 1.109 120.881 119.800 -0.046 0.000 2.296 651 Q HA 0.484 4.824 4.340 0.000 0.000 0.257 651 Q C -1.395 174.554 176.000 -0.086 0.000 0.942 651 Q CA -0.444 55.320 55.803 -0.066 0.000 0.939 651 Q CB 0.944 29.594 28.738 -0.147 0.000 1.198 651 Q HN 0.056 nan 8.270 nan 0.000 0.429 652 V N 4.727 124.600 119.914 -0.069 0.000 2.524 652 V HA 0.371 4.491 4.120 0.000 0.000 0.297 652 V C -1.132 174.888 176.094 -0.123 0.000 1.035 652 V CA -0.861 61.356 62.300 -0.139 0.000 0.867 652 V CB 1.958 33.733 31.823 -0.080 0.000 1.004 652 V HN 0.812 nan 8.190 nan 0.000 0.426 653 D N 3.497 123.786 120.400 -0.185 0.000 2.629 653 D HA 0.547 5.187 4.640 0.000 0.000 0.250 653 D C -0.900 175.251 176.300 -0.249 0.000 1.126 653 D CA -0.200 53.679 54.000 -0.202 0.000 0.852 653 D CB 2.892 43.612 40.800 -0.133 0.000 1.335 653 D HN 0.276 nan 8.370 nan 0.000 0.518 654 V N 2.989 122.738 119.914 -0.274 0.000 2.409 654 V HA 0.459 4.579 4.120 0.000 0.000 0.291 654 V C -0.497 175.423 176.094 -0.289 0.000 1.020 654 V CA -0.701 61.500 62.300 -0.165 0.000 0.848 654 V CB 0.850 32.636 31.823 -0.063 0.000 0.990 654 V HN 0.315 nan 8.190 nan 0.000 0.430 655 F N 3.825 123.750 119.950 -0.042 0.000 2.458 655 F HA 0.730 5.257 4.527 0.000 0.000 0.330 655 F C -0.426 175.321 175.800 -0.088 0.000 1.082 655 F CA -0.769 57.322 58.000 0.150 0.000 0.995 655 F CB 1.575 40.706 39.000 0.219 0.000 1.170 655 F HN 0.336 nan 8.300 nan 0.000 0.478 656 Y N 1.002 121.524 120.300 0.369 0.000 2.442 656 Y HA 0.765 5.315 4.550 0.000 0.000 0.344 656 Y C -0.174 175.743 175.900 0.028 0.000 0.976 656 Y CA -1.119 57.077 58.100 0.159 0.000 1.040 656 Y CB 2.099 40.586 38.460 0.044 0.000 1.228 656 Y HN 0.795 nan 8.280 nan 0.000 0.451 657 A N 1.293 124.223 122.820 0.183 0.000 2.583 657 A HA 0.820 5.141 4.320 0.000 0.000 0.292 657 A C -1.841 175.796 177.584 0.089 0.000 1.045 657 A CA -0.454 51.621 52.037 0.063 0.000 0.672 657 A CB 0.356 19.425 19.000 0.115 0.000 1.283 657 A HN 1.039 nan 8.150 nan 0.000 0.419 658 A N 1.058 123.913 122.820 0.059 0.000 2.290 658 A HA 0.743 5.063 4.320 0.000 0.000 0.310 658 A C 0.027 177.669 177.584 0.097 0.000 1.202 658 A CA -0.470 51.617 52.037 0.084 0.000 0.837 658 A CB 0.365 19.415 19.000 0.084 0.000 1.139 658 A HN 0.700 nan 8.150 nan 0.000 0.509 659 R N 2.299 122.870 120.500 0.118 0.000 2.343 659 R HA 0.345 4.686 4.340 0.000 0.000 0.320 659 R C -1.065 175.354 176.300 0.198 0.000 0.956 659 R CA -0.282 55.902 56.100 0.140 0.000 0.836 659 R CB 1.767 32.157 30.300 0.150 0.000 1.151 659 R HN 0.754 nan 8.270 nan 0.000 0.450 660 E N 2.782 123.142 120.200 0.266 0.000 2.035 660 E HA 0.124 4.474 4.350 0.000 0.000 0.271 660 E C -0.890 175.903 176.600 0.321 0.000 0.953 660 E CA -0.424 56.178 56.400 0.336 0.000 0.777 660 E CB 0.946 30.912 29.700 0.443 0.000 1.104 660 E HN 0.337 nan 8.360 nan 0.000 0.408 661 D N 2.288 122.887 120.400 0.331 0.000 2.268 661 D HA 0.321 4.961 4.640 0.000 0.000 0.249 661 D C -0.350 176.127 176.300 0.295 0.000 1.008 661 D CA -0.503 53.681 54.000 0.307 0.000 0.939 661 D CB 1.331 42.426 40.800 0.492 0.000 1.170 661 D HN 0.096 nan 8.370 nan 0.000 0.468 662 K N 0.770 121.250 120.400 0.133 0.000 2.413 662 K HA 0.406 4.726 4.320 0.000 0.000 0.257 662 K C -1.128 175.479 176.600 0.011 0.000 0.946 662 K CA -0.733 55.578 56.287 0.039 0.000 0.823 662 K CB 1.704 34.140 32.500 -0.106 0.000 1.109 662 K HN 0.276 nan 8.250 nan 0.000 0.427 663 W N 2.467 123.744 121.300 -0.039 0.000 2.573 663 W HA 0.446 5.107 4.660 0.001 0.000 0.326 663 W C -0.129 176.367 176.519 -0.037 0.000 1.049 663 W CA -0.541 56.792 57.345 -0.019 0.000 1.220 663 W CB 1.532 30.998 29.460 0.009 0.000 1.373 663 W HN 0.313 nan 8.180 nan 0.000 0.507 664 K N 2.815 123.301 120.400 0.144 0.000 2.378 664 K HA 0.450 4.770 4.320 0.000 0.000 0.252 664 K C 0.027 176.670 176.600 0.072 0.000 0.931 664 K CA -0.872 55.458 56.287 0.071 0.000 0.794 664 K CB 1.163 33.666 32.500 0.005 0.000 1.181 664 K HN 0.360 nan 8.250 nan 0.000 0.425 665 R N 2.117 122.651 120.500 0.057 0.000 2.458 665 R HA 0.056 4.396 4.340 0.000 0.000 0.303 665 R C 0.321 176.631 176.300 0.016 0.000 1.013 665 R CA 0.377 56.502 56.100 0.041 0.000 1.026 665 R CB 0.904 31.221 30.300 0.029 0.000 0.948 665 R HN 0.873 nan 8.270 nan 0.000 0.417 666 G N 1.831 110.638 108.800 0.010 0.000 3.019 666 G HA2 0.112 4.072 3.960 0.000 0.000 0.152 666 G HA3 0.112 4.072 3.960 0.000 0.000 0.152 666 G C -0.562 174.331 174.900 -0.011 0.000 1.320 666 G CA -0.176 44.915 45.100 -0.014 0.000 1.013 666 G HN 0.361 nan 8.290 nan 0.000 0.593 667 E N -0.146 120.042 120.200 -0.020 0.000 2.266 667 E HA 0.486 4.836 4.350 0.000 0.000 0.277 667 E C 0.824 177.422 176.600 -0.003 0.000 1.018 667 E CA 0.550 56.942 56.400 -0.015 0.000 0.840 667 E CB 1.067 30.753 29.700 -0.023 0.000 1.082 667 E HN 1.023 nan 8.360 nan 0.000 0.395 668 G N 2.233 111.033 108.800 -0.000 0.000 2.232 668 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 668 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 668 G C 0.847 175.751 174.900 0.007 0.000 0.996 668 G CA 0.233 45.336 45.100 0.005 0.000 0.626 668 G HN 1.298 nan 8.290 nan 0.000 0.509 669 G N -1.579 107.227 108.800 0.009 0.000 2.143 669 G HA2 0.009 3.969 3.960 0.000 0.000 0.249 669 G HA3 0.009 3.969 3.960 0.000 0.000 0.249 669 G C 0.377 175.290 174.900 0.023 0.000 0.981 669 G CA 0.637 45.744 45.100 0.012 0.000 0.665 669 G HN 1.664 nan 8.290 nan 0.000 0.528 670 V N 0.950 120.882 119.914 0.031 0.000 2.427 670 V HA 0.436 4.556 4.120 0.000 0.000 0.268 670 V C 1.116 177.258 176.094 0.081 0.000 1.046 670 V CA -0.516 61.815 62.300 0.052 0.000 0.970 670 V CB 1.175 33.035 31.823 0.061 0.000 1.001 670 V HN 0.428 nan 8.190 nan 0.000 0.476 671 R N 5.060 125.627 120.500 0.112 0.000 2.351 671 R HA 0.297 4.637 4.340 0.000 0.000 0.318 671 R C -0.244 176.268 176.300 0.353 0.000 1.055 671 R CA 0.536 56.753 56.100 0.194 0.000 0.968 671 R CB 0.053 30.441 30.300 0.147 0.000 0.974 671 R HN 0.685 nan 8.270 nan 0.000 0.439 672 K N 3.407 123.965 120.400 0.265 0.000 2.385 672 K HA 0.319 4.639 4.320 0.000 0.000 0.248 672 K C -1.137 175.318 176.600 -0.242 0.000 0.955 672 K CA -1.299 55.045 56.287 0.095 0.000 0.816 672 K CB 1.831 34.302 32.500 -0.049 0.000 1.250 672 K HN 0.272 nan 8.250 nan 0.000 0.434 673 L N 2.685 123.398 121.223 -0.850 0.000 2.477 673 L HA 0.023 4.363 4.340 0.000 0.000 0.272 673 L C 0.194 176.746 176.870 -0.531 0.000 1.157 673 L CA 0.687 54.815 54.840 -1.187 0.000 0.889 673 L CB 0.842 42.157 42.059 -1.240 0.000 1.158 673 L HN 0.576 nan 8.230 nan 0.000 0.473 674 V N 4.136 123.817 119.914 -0.388 0.000 3.612 674 V HA 0.266 4.386 4.120 0.000 0.000 0.268 674 V C 0.194 176.216 176.094 -0.120 0.000 1.365 674 V CA 0.225 62.412 62.300 -0.188 0.000 1.044 674 V CB 0.379 32.123 31.823 -0.130 0.000 0.820 674 V HN 0.897 nan 8.190 nan 0.000 0.444 675 Q N 0.669 120.391 119.800 -0.131 0.000 2.281 675 Q HA 0.456 4.796 4.340 0.000 0.000 0.263 675 Q C -0.982 175.012 176.000 -0.010 0.000 0.989 675 Q CA -0.538 55.247 55.803 -0.031 0.000 0.852 675 Q CB 2.300 31.049 28.738 0.018 0.000 1.337 675 Q HN 0.354 nan 8.270 nan 0.000 0.418 676 R N 3.595 124.101 120.500 0.009 0.000 2.534 676 R HA 0.580 4.920 4.340 0.000 0.000 0.301 676 R C -2.007 174.316 176.300 0.038 0.000 0.961 676 R CA -0.356 55.746 56.100 0.004 0.000 0.871 676 R CB 1.186 31.432 30.300 -0.090 0.000 1.170 676 R HN 0.529 nan 8.270 nan 0.000 0.446 677 F N 4.960 124.897 119.950 -0.020 0.000 2.518 677 F HA 0.564 5.091 4.527 0.000 0.000 0.323 677 F C -1.675 174.146 175.800 0.034 0.000 1.129 677 F CA -0.613 57.388 58.000 0.003 0.000 0.920 677 F CB 1.765 40.801 39.000 0.060 0.000 1.160 677 F HN 0.189 nan 8.300 nan 0.000 0.440 678 V N 5.145 124.582 119.914 -0.796 0.000 2.577 678 V HA 0.275 4.395 4.120 0.000 0.000 0.303 678 V C -1.216 174.436 176.094 -0.736 0.000 1.042 678 V CA -0.793 61.187 62.300 -0.533 0.000 0.872 678 V CB 1.803 33.526 31.823 -0.167 0.000 0.998 678 V HN 0.667 nan 8.190 nan 0.000 0.423 679 D N 3.437 123.558 120.400 -0.466 0.000 2.499 679 D HA 0.136 4.776 4.640 0.000 0.000 0.225 679 D C -0.439 175.837 176.300 -0.040 0.000 1.124 679 D CA -0.441 53.435 54.000 -0.206 0.000 0.938 679 D CB 0.282 41.081 40.800 -0.001 0.000 1.014 679 D HN 0.473 nan 8.370 nan 0.000 0.517 680 Y N 4.338 124.605 120.300 -0.054 0.000 2.802 680 Y HA 0.026 4.576 4.550 0.000 0.000 0.333 680 Y C -1.088 174.843 175.900 0.051 0.000 1.244 680 Y CA -0.914 57.204 58.100 0.029 0.000 1.558 680 Y CB 0.935 39.432 38.460 0.062 0.000 1.233 680 Y HN 0.363 nan 8.280 nan 0.000 0.547 681 P HA -0.103 nan 4.420 nan 0.000 0.222 681 P C -0.740 176.503 177.300 -0.094 0.000 1.153 681 P CA 1.068 64.032 63.100 -0.228 0.000 0.798 681 P CB 0.332 31.887 31.700 -0.243 0.000 0.796 682 E N 0.146 120.336 120.200 -0.015 0.000 2.146 682 E HA 0.161 4.512 4.350 0.000 0.000 0.282 682 E C 0.953 177.672 176.600 0.198 0.000 0.989 682 E CA -0.478 55.996 56.400 0.123 0.000 0.799 682 E CB 1.285 31.104 29.700 0.199 0.000 1.088 682 E HN -0.182 nan 8.360 nan 0.000 0.397 683 R N 3.552 124.119 120.500 0.112 0.000 2.075 683 R HA 0.012 4.352 4.340 0.000 0.000 0.232 683 R C 0.317 176.672 176.300 0.091 0.000 1.126 683 R CA 1.318 57.479 56.100 0.101 0.000 0.963 683 R CB 0.071 30.407 30.300 0.060 0.000 0.858 683 R HN 0.538 nan 8.270 nan 0.000 0.435 684 I N 2.347 122.959 120.570 0.070 0.000 2.307 684 I HA 0.188 4.358 4.170 0.000 0.000 0.289 684 I C -0.358 175.789 176.117 0.050 0.000 1.021 684 I CA -0.706 60.620 61.300 0.044 0.000 1.224 684 I CB 1.438 39.450 38.000 0.019 0.000 1.376 684 I HN 0.010 nan 8.210 nan 0.000 0.470 685 L N 6.972 128.220 121.223 0.041 0.000 2.453 685 L HA 0.092 4.432 4.340 0.000 0.000 0.272 685 L C 0.782 177.639 176.870 -0.023 0.000 1.182 685 L CA 0.022 54.880 54.840 0.029 0.000 0.858 685 L CB 0.266 42.332 42.059 0.011 0.000 1.120 685 L HN 0.626 nan 8.230 nan 0.000 0.474 686 Q N 1.900 121.672 119.800 -0.047 0.000 2.182 686 Q HA 0.122 4.462 4.340 0.000 0.000 0.270 686 Q C 0.646 176.551 176.000 -0.159 0.000 0.861 686 Q CA 0.048 55.791 55.803 -0.101 0.000 1.098 686 Q CB 0.736 29.431 28.738 -0.072 0.000 1.188 686 Q HN 0.810 nan 8.270 nan 0.000 0.464 687 T N -3.886 110.578 114.554 -0.149 0.000 3.252 687 T HA 0.189 4.539 4.350 0.000 0.000 0.286 687 T C 0.635 175.400 174.700 0.107 0.000 1.013 687 T CA -0.262 61.762 62.100 -0.126 0.000 0.914 687 T CB -0.049 68.557 68.868 -0.437 0.000 1.131 687 T HN 0.347 nan 8.240 nan 0.000 0.529 688 H N 0.928 119.990 119.070 -0.014 0.000 4.880 688 H HA -0.237 4.319 4.556 0.000 0.000 0.084 688 H C 0.248 175.592 175.328 0.027 0.000 0.577 688 H CA 2.273 58.326 56.048 0.008 0.000 1.124 688 H CB -1.572 28.197 29.762 0.011 0.000 0.507 688 H HN 0.761 nan 8.280 nan 0.000 0.707 689 N N -0.443 118.372 118.700 0.192 0.000 3.227 689 N HA 0.325 5.066 4.740 0.000 0.000 0.241 689 N C -1.069 174.552 175.510 0.184 0.000 1.480 689 N CA -0.731 52.392 53.050 0.122 0.000 0.886 689 N CB 0.716 39.252 38.487 0.083 0.000 1.406 689 N HN 0.037 nan 8.380 nan 0.000 0.514 690 L N 0.100 121.360 121.223 0.062 0.000 3.094 690 L HA 0.485 4.826 4.340 0.000 0.000 0.254 690 L C -0.288 176.536 176.870 -0.077 0.000 1.298 690 L CA -0.145 54.707 54.840 0.021 0.000 1.050 690 L CB -0.656 41.362 42.059 -0.069 0.000 1.420 690 L HN 0.718 nan 8.230 nan 0.000 0.548 691 M N 1.448 121.010 119.600 -0.063 0.000 3.435 691 M HA 0.216 4.697 4.480 0.000 0.000 0.205 691 M C -0.153 176.030 176.300 -0.196 0.000 1.324 691 M CA 0.085 55.321 55.300 -0.106 0.000 1.455 691 M CB -0.581 31.985 32.600 -0.056 0.000 1.240 691 M HN 0.154 nan 8.290 nan 0.000 0.477 692 V N -2.684 117.058 119.914 -0.288 0.000 3.040 692 V HA 0.640 4.760 4.120 0.000 0.000 0.312 692 V C -0.835 174.976 176.094 -0.471 0.000 1.115 692 V CA -1.077 60.992 62.300 -0.385 0.000 0.998 692 V CB 2.063 33.651 31.823 -0.393 0.000 1.042 692 V HN 0.150 nan 8.190 nan 0.000 0.433 693 F N 3.209 122.939 119.950 -0.367 0.000 2.375 693 F HA 0.605 5.132 4.527 0.000 0.000 0.362 693 F C 0.543 176.214 175.800 -0.215 0.000 1.129 693 F CA -0.624 57.142 58.000 -0.390 0.000 1.154 693 F CB 0.443 39.009 39.000 -0.723 0.000 1.205 693 F HN 0.402 nan 8.300 nan 0.000 0.513 694 L N 0.000 121.264 121.223 0.068 0.000 2.949 694 L HA 0.000 4.340 4.340 0.000 0.000 0.249 694 L CA 0.000 54.893 54.840 0.089 0.000 0.813 694 L CB 0.000 42.105 42.059 0.077 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502