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 1ip3_1_B DATA FIRST_RESID 501 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDAKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 501 K C 0.000 176.627 176.600 0.046 0.000 0.988 501 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 501 K CB 0.000 32.408 32.500 -0.153 0.000 1.064 502 V N 5.579 125.507 119.914 0.023 0.000 2.333 502 V HA 0.385 4.507 4.120 0.003 0.000 0.274 502 V C -0.196 175.966 176.094 0.113 0.000 1.028 502 V CA -0.473 61.897 62.300 0.117 0.000 0.851 502 V CB 0.227 32.098 31.823 0.079 0.000 1.000 502 V HN 0.567 nan 8.190 nan 0.000 0.456 503 F N 2.984 122.949 119.950 0.026 0.000 2.459 503 F HA 0.236 4.765 4.527 0.002 0.000 0.346 503 F C 1.020 176.816 175.800 -0.007 0.000 1.128 503 F CA 0.141 58.121 58.000 -0.033 0.000 1.268 503 F CB 0.644 39.566 39.000 -0.129 0.000 1.161 503 F HN 0.437 nan 8.300 nan 0.000 0.583 504 E N 3.540 123.818 120.200 0.130 0.000 2.349 504 E HA 0.086 4.438 4.350 0.003 0.000 0.265 504 E C 1.099 177.707 176.600 0.014 0.000 1.064 504 E CA -0.370 56.084 56.400 0.091 0.000 0.886 504 E CB 1.005 30.730 29.700 0.041 0.000 1.036 504 E HN 0.722 nan 8.360 nan 0.000 0.413 505 R N 2.579 123.093 120.500 0.022 0.000 2.154 505 R HA -0.231 4.110 4.340 0.003 0.000 0.236 505 R C 2.090 178.330 176.300 -0.100 0.000 1.121 505 R CA 2.775 58.821 56.100 -0.090 0.000 0.915 505 R CB -0.712 29.662 30.300 0.122 0.000 0.856 505 R HN 0.702 nan 8.270 nan 0.000 0.431 506 c N 0.485 119.076 118.600 -0.015 0.000 2.422 506 c HA -0.055 4.517 4.570 0.003 0.000 0.279 506 c C 2.576 176.664 174.090 -0.005 0.000 1.305 506 c CA 0.839 57.165 56.329 -0.005 0.000 1.757 506 c CB -0.967 41.550 42.510 0.012 0.000 1.962 506 c HN 0.667 nan 8.230 nan 0.000 0.499 507 E N 0.660 120.870 120.200 0.016 0.000 2.058 507 E HA -0.252 4.100 4.350 0.003 0.000 0.194 507 E C 2.055 178.720 176.600 0.109 0.000 0.997 507 E CA 1.250 57.693 56.400 0.072 0.000 0.801 507 E CB -0.196 29.559 29.700 0.092 0.000 0.746 507 E HN 0.523 nan 8.360 nan 0.000 0.450 508 L N 0.879 122.115 121.223 0.022 0.000 2.056 508 L HA -0.044 4.298 4.340 0.003 0.000 0.207 508 L C 2.314 179.069 176.870 -0.192 0.000 1.078 508 L CA 2.130 56.832 54.840 -0.230 0.000 0.749 508 L CB -0.787 40.936 42.059 -0.561 0.000 0.901 508 L HN 0.177 nan 8.230 nan 0.000 0.433 509 A N -0.146 122.596 122.820 -0.131 0.000 1.892 509 A HA -0.263 4.059 4.320 0.003 0.000 0.218 509 A C 2.423 179.987 177.584 -0.033 0.000 1.188 509 A CA 2.107 54.110 52.037 -0.057 0.000 0.631 509 A CB -0.610 18.386 19.000 -0.008 0.000 0.822 509 A HN 0.529 nan 8.150 nan 0.000 0.447 510 R N -1.148 119.342 120.500 -0.017 0.000 2.096 510 R HA -0.075 4.267 4.340 0.003 0.000 0.235 510 R C 2.270 178.563 176.300 -0.012 0.000 1.127 510 R CA 1.737 57.835 56.100 -0.003 0.000 0.968 510 R CB -0.702 29.605 30.300 0.011 0.000 0.861 510 R HN 0.556 nan 8.270 nan 0.000 0.440 511 T N 1.644 116.189 114.554 -0.016 0.000 2.737 511 T HA -0.051 4.300 4.350 0.003 0.000 0.265 511 T C 1.916 176.564 174.700 -0.086 0.000 1.038 511 T CA 0.974 63.059 62.100 -0.025 0.000 1.144 511 T CB -0.134 68.740 68.868 0.010 0.000 0.866 511 T HN 0.113 nan 8.240 nan 0.000 0.434 512 L N 0.708 121.851 121.223 -0.133 0.000 2.083 512 L HA -0.084 4.258 4.340 0.003 0.000 0.209 512 L C 2.714 179.514 176.870 -0.116 0.000 1.083 512 L CA 1.326 56.068 54.840 -0.164 0.000 0.752 512 L CB -0.486 41.468 42.059 -0.175 0.000 0.899 512 L HN 0.214 nan 8.230 nan 0.000 0.433 513 K N 0.653 121.018 120.400 -0.057 0.000 2.057 513 K HA -0.231 4.090 4.320 0.003 0.000 0.207 513 K C 2.345 178.930 176.600 -0.026 0.000 1.049 513 K CA 1.370 57.644 56.287 -0.021 0.000 0.931 513 K CB -0.037 32.466 32.500 0.005 0.000 0.714 513 K HN 0.113 nan 8.250 nan 0.000 0.440 514 R N 0.660 121.143 120.500 -0.029 0.000 2.120 514 R HA -0.076 4.266 4.340 0.003 0.000 0.234 514 R C 1.533 177.809 176.300 -0.040 0.000 1.123 514 R CA 1.170 57.255 56.100 -0.023 0.000 0.975 514 R CB -0.120 30.171 30.300 -0.016 0.000 0.866 514 R HN 0.221 nan 8.270 nan 0.000 0.446 515 L N 0.310 121.491 121.223 -0.071 0.000 2.645 515 L HA 0.244 4.586 4.340 0.003 0.000 0.234 515 L C 0.859 177.653 176.870 -0.126 0.000 1.165 515 L CA 0.398 55.177 54.840 -0.101 0.000 0.944 515 L CB 0.408 42.388 42.059 -0.133 0.000 1.149 515 L HN 0.586 nan 8.230 nan 0.000 0.446 516 G N -0.501 108.253 108.800 -0.078 0.000 2.147 516 G HA2 -0.298 3.664 3.960 0.003 0.000 0.244 516 G HA3 -0.298 3.664 3.960 0.003 0.000 0.244 516 G C 0.863 175.741 174.900 -0.036 0.000 1.005 516 G CA 0.285 45.362 45.100 -0.037 0.000 0.713 516 G HN 0.182 nan 8.290 nan 0.000 0.515 517 M N 0.129 119.658 119.600 -0.119 0.000 2.447 517 M HA 0.117 4.599 4.480 0.003 0.000 0.264 517 M C 0.943 177.362 176.300 0.197 0.000 1.095 517 M CA 0.426 55.633 55.300 -0.154 0.000 1.125 517 M CB -0.558 31.699 32.600 -0.571 0.000 1.389 517 M HN 0.267 nan 8.290 nan 0.000 0.459 518 D N 1.108 121.596 120.400 0.148 0.000 2.346 518 D HA 0.309 4.951 4.640 0.003 0.000 0.267 518 D C 1.144 177.555 176.300 0.185 0.000 1.320 518 D CA 1.253 55.367 54.000 0.189 0.000 0.951 518 D CB 0.025 40.893 40.800 0.112 0.000 1.079 518 D HN 0.561 nan 8.370 nan 0.000 0.509 519 G N 3.562 112.488 108.800 0.210 0.000 2.175 519 G HA2 -0.322 3.640 3.960 0.003 0.000 0.244 519 G HA3 -0.322 3.640 3.960 0.003 0.000 0.244 519 G C 0.234 175.220 174.900 0.144 0.000 0.982 519 G CA 0.059 45.237 45.100 0.130 0.000 0.641 519 G HN 0.580 nan 8.290 nan 0.000 0.527 520 Y N 2.598 122.996 120.300 0.162 0.000 2.650 520 Y HA 0.360 4.912 4.550 0.003 0.000 0.331 520 Y C 1.455 177.417 175.900 0.104 0.000 1.165 520 Y CA 0.427 58.615 58.100 0.146 0.000 1.473 520 Y CB 0.385 38.969 38.460 0.206 0.000 1.224 520 Y HN 0.331 nan 8.280 nan 0.000 0.533 521 R N 3.998 124.189 120.500 -0.514 0.000 3.516 521 R HA -0.210 4.132 4.340 0.003 0.000 0.271 521 R C 1.042 177.239 176.300 -0.171 0.000 1.098 521 R CA 0.965 56.855 56.100 -0.351 0.000 0.732 521 R CB -2.288 27.814 30.300 -0.330 0.000 1.152 521 R HN 1.446 nan 8.270 nan 0.000 0.455 522 G N -0.746 107.985 108.800 -0.115 0.000 2.162 522 G HA2 -0.332 3.630 3.960 0.003 0.000 0.260 522 G HA3 -0.332 3.630 3.960 0.003 0.000 0.260 522 G C 0.277 175.121 174.900 -0.094 0.000 0.976 522 G CA 0.346 45.397 45.100 -0.082 0.000 0.655 522 G HN 0.427 nan 8.290 nan 0.000 0.533 523 I N 2.555 123.059 120.570 -0.109 0.000 2.304 523 I HA 0.385 4.557 4.170 0.003 0.000 0.291 523 I C 1.201 177.254 176.117 -0.106 0.000 1.018 523 I CA -0.195 60.952 61.300 -0.255 0.000 1.260 523 I CB 1.385 39.005 38.000 -0.634 0.000 1.390 523 I HN 0.320 nan 8.210 nan 0.000 0.475 524 S N 5.616 121.269 115.700 -0.078 0.000 2.593 524 S HA 0.105 4.576 4.470 0.003 0.000 0.269 524 S C 0.970 175.643 174.600 0.122 0.000 1.334 524 S CA -0.688 57.539 58.200 0.044 0.000 1.015 524 S CB 1.258 64.488 63.200 0.051 0.000 0.912 524 S HN 0.615 nan 8.310 nan 0.000 0.541 525 L N 2.252 123.598 121.223 0.205 0.000 2.042 525 L HA -0.002 4.340 4.340 0.003 0.000 0.210 525 L C 2.627 179.627 176.870 0.217 0.000 1.076 525 L CA 2.457 57.455 54.840 0.263 0.000 0.749 525 L CB -1.630 40.529 42.059 0.166 0.000 0.893 525 L HN 0.959 nan 8.230 nan 0.000 0.432 526 A N -0.616 122.304 122.820 0.165 0.000 1.940 526 A HA -0.244 4.078 4.320 0.003 0.000 0.219 526 A C 2.164 179.825 177.584 0.128 0.000 1.176 526 A CA 1.968 54.114 52.037 0.182 0.000 0.631 526 A CB -0.796 18.319 19.000 0.192 0.000 0.814 526 A HN 0.650 nan 8.150 nan 0.000 0.446 527 N N -1.215 117.538 118.700 0.088 0.000 2.188 527 N HA -0.167 4.575 4.740 0.003 0.000 0.184 527 N C 1.653 177.164 175.510 0.002 0.000 1.018 527 N CA 1.386 54.481 53.050 0.075 0.000 0.858 527 N CB -0.341 38.148 38.487 0.002 0.000 0.989 527 N HN 0.780 nan 8.380 nan 0.000 0.426 528 W N 1.202 122.479 121.300 -0.039 0.000 2.358 528 W HA -0.007 4.654 4.660 0.002 0.000 0.303 528 W C 2.441 178.955 176.519 -0.008 0.000 1.208 528 W CA 0.153 57.445 57.345 -0.088 0.000 1.274 528 W CB -0.106 29.304 29.460 -0.084 0.000 1.138 528 W HN 0.003 nan 8.180 nan 0.000 0.515 529 M N -0.764 118.960 119.600 0.208 0.000 2.086 529 M HA -0.211 4.271 4.480 0.003 0.000 0.261 529 M C 2.232 178.440 176.300 -0.154 0.000 1.067 529 M CA 1.300 56.657 55.300 0.095 0.000 1.116 529 M CB -1.998 30.680 32.600 0.129 0.000 1.348 529 M HN 0.203 nan 8.290 nan 0.000 0.407 530 c N 0.729 119.025 118.600 -0.506 0.000 2.413 530 c HA -0.168 4.404 4.570 0.003 0.000 0.276 530 c C 2.842 176.909 174.090 -0.039 0.000 1.248 530 c CA 0.977 56.873 56.329 -0.721 0.000 1.742 530 c CB -1.283 40.984 42.510 -0.405 0.000 2.017 530 c HN 0.541 nan 8.230 nan 0.000 0.481 531 L N 2.156 123.440 121.223 0.101 0.000 1.989 531 L HA 0.028 4.370 4.340 0.003 0.000 0.211 531 L C 2.649 179.597 176.870 0.130 0.000 1.071 531 L CA 2.795 57.715 54.840 0.133 0.000 0.749 531 L CB -1.059 40.974 42.059 -0.043 0.000 0.890 531 L HN 0.348 nan 8.230 nan 0.000 0.431 532 A N -0.732 122.198 122.820 0.184 0.000 1.933 532 A HA -0.241 4.081 4.320 0.003 0.000 0.218 532 A C 2.329 179.943 177.584 0.050 0.000 1.175 532 A CA 1.923 54.043 52.037 0.139 0.000 0.628 532 A CB -0.634 18.440 19.000 0.124 0.000 0.814 532 A HN 0.458 nan 8.150 nan 0.000 0.444 533 K N -0.735 119.644 120.400 -0.034 0.000 2.002 533 K HA -0.165 4.157 4.320 0.003 0.000 0.209 533 K C 1.566 177.958 176.600 -0.346 0.000 1.048 533 K CA 1.852 57.849 56.287 -0.484 0.000 0.930 533 K CB -0.612 31.651 32.500 -0.395 0.000 0.714 533 K HN 0.633 nan 8.250 nan 0.000 0.438 534 W N 1.219 122.465 121.300 -0.089 0.000 2.436 534 W HA -0.002 4.659 4.660 0.002 0.000 0.284 534 W C 2.093 178.604 176.519 -0.013 0.000 1.225 534 W CA 0.600 57.922 57.345 -0.039 0.000 1.271 534 W CB 0.153 29.605 29.460 -0.013 0.000 1.114 534 W HN 0.121 nan 8.180 nan 0.000 0.559 535 E N -0.541 119.774 120.200 0.191 0.000 2.112 535 E HA -0.105 4.247 4.350 0.003 0.000 0.190 535 E C 1.920 178.572 176.600 0.087 0.000 0.979 535 E CA 1.776 58.270 56.400 0.157 0.000 0.814 535 E CB -0.334 29.459 29.700 0.154 0.000 0.762 535 E HN 0.342 nan 8.360 nan 0.000 0.460 536 S N -2.498 113.211 115.700 0.016 0.000 2.744 536 S HA 0.311 4.783 4.470 0.003 0.000 0.265 536 S C 1.304 175.864 174.600 -0.067 0.000 1.065 536 S CA 0.477 58.672 58.200 -0.008 0.000 1.191 536 S CB 0.996 64.195 63.200 -0.001 0.000 1.150 536 S HN 0.227 nan 8.310 nan 0.000 0.646 537 G N 1.420 110.106 108.800 -0.190 0.000 2.176 537 G HA2 -0.331 3.631 3.960 0.003 0.000 0.252 537 G HA3 -0.331 3.631 3.960 0.003 0.000 0.252 537 G C 0.307 175.077 174.900 -0.217 0.000 1.024 537 G CA 0.116 45.027 45.100 -0.315 0.000 0.755 537 G HN 1.003 nan 8.290 nan 0.000 0.507 538 Y N -2.821 117.448 120.300 -0.052 0.000 4.490 538 Y HA -0.247 4.305 4.550 0.004 0.000 0.233 538 Y C 1.016 176.929 175.900 0.021 0.000 1.101 538 Y CA 0.343 58.413 58.100 -0.049 0.000 2.010 538 Y CB -1.616 36.854 38.460 0.018 0.000 1.622 538 Y HN 0.527 nan 8.280 nan 0.000 0.675 539 N N 1.431 120.201 118.700 0.118 0.000 2.437 539 N HA 0.144 4.886 4.740 0.003 0.000 0.259 539 N C 0.951 176.506 175.510 0.075 0.000 0.983 539 N CA 0.499 53.610 53.050 0.102 0.000 0.937 539 N CB 1.340 39.860 38.487 0.055 0.000 1.122 539 N HN 0.250 nan 8.380 nan 0.000 0.499 540 T N 1.021 115.639 114.554 0.107 0.000 3.007 540 T HA -0.020 4.332 4.350 0.003 0.000 0.270 540 T C 1.149 175.898 174.700 0.082 0.000 1.107 540 T CA 0.975 63.124 62.100 0.082 0.000 1.118 540 T CB 0.011 68.953 68.868 0.124 0.000 0.889 540 T HN 0.478 nan 8.240 nan 0.000 0.506 541 R N 0.991 121.537 120.500 0.077 0.000 2.359 541 R HA 0.519 4.861 4.340 0.003 0.000 0.231 541 R C 0.892 177.236 176.300 0.073 0.000 0.913 541 R CA -0.004 56.143 56.100 0.078 0.000 1.075 541 R CB 0.115 30.451 30.300 0.061 0.000 1.087 541 R HN 0.437 nan 8.270 nan 0.000 0.515 542 A N 1.777 124.636 122.820 0.064 0.000 2.498 542 A HA 0.246 4.568 4.320 0.003 0.000 0.239 542 A C 0.470 178.081 177.584 0.044 0.000 1.068 542 A CA 0.376 52.443 52.037 0.050 0.000 0.766 542 A CB 0.235 19.263 19.000 0.046 0.000 1.003 542 A HN 0.290 nan 8.150 nan 0.000 0.497 543 T N -0.569 113.989 114.554 0.006 0.000 2.894 543 T HA 0.640 4.992 4.350 0.003 0.000 0.309 543 T C -1.065 173.606 174.700 -0.049 0.000 1.208 543 T CA -0.913 61.139 62.100 -0.079 0.000 1.016 543 T CB 1.685 70.492 68.868 -0.100 0.000 1.192 543 T HN 0.745 nan 8.240 nan 0.000 0.491 544 N N 0.437 119.087 118.700 -0.084 0.000 2.616 544 N HA 0.250 4.992 4.740 0.003 0.000 0.281 544 N C -1.883 173.636 175.510 0.015 0.000 1.145 544 N CA -0.614 52.435 53.050 -0.000 0.000 0.919 544 N CB 1.190 39.693 38.487 0.028 0.000 1.509 544 N HN 0.842 nan 8.380 nan 0.000 0.537 545 Y N 2.975 123.240 120.300 -0.058 0.000 2.346 545 Y HA 0.414 4.966 4.550 0.002 0.000 0.330 545 Y C -0.428 175.469 175.900 -0.004 0.000 1.178 545 Y CA 0.003 58.080 58.100 -0.038 0.000 1.331 545 Y CB 0.639 39.086 38.460 -0.022 0.000 1.253 545 Y HN 0.419 nan 8.280 nan 0.000 0.529 546 N N 5.336 123.593 118.700 -0.738 0.000 2.518 546 N HA 0.254 4.996 4.740 0.003 0.000 0.254 546 N C 0.127 175.095 175.510 -0.902 0.000 0.979 546 N CA 0.179 52.886 53.050 -0.572 0.000 0.930 546 N CB 1.835 40.169 38.487 -0.256 0.000 1.152 546 N HN 0.877 nan 8.380 nan 0.000 0.505 547 A N 2.133 124.548 122.820 -0.676 0.000 2.019 547 A HA -0.029 4.293 4.320 0.003 0.000 0.219 547 A C 2.028 179.507 177.584 -0.175 0.000 1.164 547 A CA 1.787 53.601 52.037 -0.371 0.000 0.644 547 A CB -0.606 18.369 19.000 -0.041 0.000 0.805 547 A HN 0.647 nan 8.150 nan 0.000 0.449 548 G N 0.883 109.593 108.800 -0.150 0.000 2.491 548 G HA2 -0.274 3.688 3.960 0.003 0.000 0.218 548 G HA3 -0.274 3.688 3.960 0.003 0.000 0.218 548 G C 0.925 175.788 174.900 -0.062 0.000 1.180 548 G CA 1.436 46.491 45.100 -0.074 0.000 0.774 548 G HN 0.702 nan 8.290 nan 0.000 0.562 549 D N -1.632 118.715 120.400 -0.089 0.000 2.535 549 D HA 0.098 4.740 4.640 0.003 0.000 0.229 549 D C 0.684 176.947 176.300 -0.061 0.000 1.238 549 D CA -0.659 53.305 54.000 -0.061 0.000 0.824 549 D CB -0.376 40.393 40.800 -0.052 0.000 1.045 549 D HN 0.324 nan 8.370 nan 0.000 0.500 550 R N 0.120 120.565 120.500 -0.092 0.000 3.333 550 R HA -0.145 4.196 4.340 0.003 0.000 0.256 550 R C -0.312 176.025 176.300 0.061 0.000 1.010 550 R CA 1.006 57.124 56.100 0.029 0.000 0.680 550 R CB -2.803 27.581 30.300 0.141 0.000 1.102 550 R HN 0.545 nan 8.270 nan 0.000 0.440 551 S N -1.453 114.207 115.700 -0.067 0.000 2.726 551 S HA 0.767 5.239 4.470 0.003 0.000 0.308 551 S C -0.041 174.582 174.600 0.038 0.000 1.115 551 S CA -0.676 57.539 58.200 0.025 0.000 0.965 551 S CB 2.952 66.144 63.200 -0.013 0.000 1.145 551 S HN 0.108 nan 8.310 nan 0.000 0.532 552 T N 1.500 116.126 114.554 0.119 0.000 2.912 552 T HA 0.490 4.842 4.350 0.003 0.000 0.299 552 T C -1.741 172.912 174.700 -0.078 0.000 1.052 552 T CA -0.695 61.399 62.100 -0.010 0.000 0.996 552 T CB 1.408 70.212 68.868 -0.106 0.000 1.070 552 T HN 0.628 nan 8.240 nan 0.000 0.465 553 D N 1.705 122.023 120.400 -0.137 0.000 2.210 553 D HA 0.382 5.024 4.640 0.003 0.000 0.249 553 D C -0.843 175.348 176.300 -0.182 0.000 1.078 553 D CA 0.064 54.069 54.000 0.008 0.000 0.875 553 D CB 1.130 41.989 40.800 0.099 0.000 1.175 553 D HN 0.431 nan 8.370 nan 0.000 0.440 554 Y N 0.118 120.524 120.300 0.176 0.000 2.409 554 Y HA 0.488 5.041 4.550 0.004 0.000 0.343 554 Y C 1.146 177.134 175.900 0.145 0.000 0.973 554 Y CA -0.350 57.838 58.100 0.147 0.000 1.064 554 Y CB 2.165 40.706 38.460 0.134 0.000 1.207 554 Y HN 0.651 nan 8.280 nan 0.000 0.452 555 G N 1.924 110.875 108.800 0.251 0.000 2.693 555 G HA2 -0.310 3.652 3.960 0.003 0.000 0.226 555 G HA3 -0.310 3.652 3.960 0.003 0.000 0.226 555 G C 0.641 175.583 174.900 0.069 0.000 1.354 555 G CA 0.008 45.200 45.100 0.154 0.000 0.873 555 G HN 0.862 nan 8.290 nan 0.000 0.562 556 I N -0.494 120.038 120.570 -0.063 0.000 2.454 556 I HA 0.028 4.199 4.170 0.003 0.000 0.254 556 I C 1.993 177.916 176.117 -0.324 0.000 1.156 556 I CA 1.761 62.904 61.300 -0.261 0.000 1.433 556 I CB -0.146 37.555 38.000 -0.498 0.000 1.082 556 I HN 0.404 nan 8.210 nan 0.000 0.432 557 F N -0.021 119.966 119.950 0.061 0.000 2.678 557 F HA 0.200 4.729 4.527 0.003 0.000 0.305 557 F C 0.512 176.467 175.800 0.258 0.000 1.090 557 F CA -0.519 57.514 58.000 0.056 0.000 1.272 557 F CB 0.366 39.394 39.000 0.046 0.000 1.060 557 F HN -0.061 nan 8.300 nan 0.000 0.576 558 Q N 1.492 121.517 119.800 0.374 0.000 2.454 558 Q HA -0.193 4.148 4.340 0.003 0.000 0.341 558 Q C -0.395 175.885 176.000 0.468 0.000 1.437 558 Q CA 0.667 56.689 55.803 0.365 0.000 0.935 558 Q CB -1.803 27.128 28.738 0.321 0.000 1.164 558 Q HN 0.518 nan 8.270 nan 0.000 0.373 559 I N 1.127 121.962 120.570 0.443 0.000 2.441 559 I HA 0.093 4.264 4.170 0.003 0.000 0.287 559 I C 1.284 177.647 176.117 0.410 0.000 1.049 559 I CA -0.092 61.437 61.300 0.382 0.000 1.381 559 I CB 0.655 38.853 38.000 0.331 0.000 1.409 559 I HN 0.176 nan 8.210 nan 0.000 0.523 560 N N 3.875 122.826 118.700 0.418 0.000 2.520 560 N HA -0.003 4.738 4.740 0.003 0.000 0.273 560 N C 1.007 176.748 175.510 0.384 0.000 1.155 560 N CA -0.060 53.232 53.050 0.403 0.000 0.967 560 N CB 1.237 39.952 38.487 0.381 0.000 1.092 560 N HN 0.708 nan 8.380 nan 0.000 0.457 561 S N 3.167 119.055 115.700 0.312 0.000 2.555 561 S HA -0.071 4.400 4.470 0.003 0.000 0.230 561 S C 1.672 176.284 174.600 0.020 0.000 0.978 561 S CA 0.300 58.627 58.200 0.212 0.000 0.934 561 S CB 0.068 63.451 63.200 0.305 0.000 0.766 561 S HN 0.705 nan 8.310 nan 0.000 0.533 562 R N 0.003 120.440 120.500 -0.105 0.000 2.080 562 R HA 0.069 4.411 4.340 0.003 0.000 0.222 562 R C 1.221 177.136 176.300 -0.641 0.000 1.107 562 R CA 1.341 57.172 56.100 -0.449 0.000 0.980 562 R CB -0.145 29.708 30.300 -0.745 0.000 0.879 562 R HN 0.579 nan 8.270 nan 0.000 0.439 563 Y N -3.021 117.113 120.300 -0.276 0.000 2.581 563 Y HA 0.181 4.732 4.550 0.003 0.000 0.271 563 Y C 1.250 176.696 175.900 -0.756 0.000 1.100 563 Y CA -0.363 57.352 58.100 -0.641 0.000 1.281 563 Y CB 0.070 37.892 38.460 -1.062 0.000 1.237 563 Y HN 0.031 nan 8.280 nan 0.000 0.514 564 W N -0.170 121.209 121.300 0.133 0.000 2.699 564 W HA 0.256 4.917 4.660 0.002 0.000 0.267 564 W C 0.523 177.060 176.519 0.031 0.000 1.182 564 W CA -0.014 57.369 57.345 0.062 0.000 1.453 564 W CB -0.059 29.438 29.460 0.061 0.000 1.054 564 W HN -0.036 nan 8.180 nan 0.000 0.595 565 c N -0.114 118.622 118.600 0.227 0.000 2.779 565 c HA 0.653 5.225 4.570 0.003 0.000 0.314 565 c C -0.436 173.679 174.090 0.043 0.000 1.231 565 c CA -1.336 55.062 56.329 0.114 0.000 1.652 565 c CB 0.947 43.506 42.510 0.082 0.000 2.198 565 c HN 0.201 nan 8.230 nan 0.000 0.483 566 N N 1.225 119.927 118.700 0.005 0.000 2.426 566 N HA 0.359 5.101 4.740 0.003 0.000 0.257 566 N C 0.189 175.665 175.510 -0.056 0.000 1.002 566 N CA -0.047 52.996 53.050 -0.012 0.000 0.942 566 N CB 0.863 39.353 38.487 0.004 0.000 1.112 566 N HN 0.868 nan 8.380 nan 0.000 0.499 567 D N 3.081 123.461 120.400 -0.034 0.000 2.433 567 D HA 0.140 4.781 4.640 0.003 0.000 0.211 567 D C 0.628 176.937 176.300 0.015 0.000 1.114 567 D CA 0.254 54.230 54.000 -0.039 0.000 0.837 567 D CB -0.332 40.479 40.800 0.019 0.000 0.984 567 D HN 0.506 nan 8.370 nan 0.000 0.505 568 A N 1.290 124.117 122.820 0.012 0.000 2.829 568 A HA -0.283 4.039 4.320 0.003 0.000 0.267 568 A C 1.086 178.686 177.584 0.026 0.000 1.370 568 A CA 1.887 53.932 52.037 0.014 0.000 0.900 568 A CB -2.416 16.589 19.000 0.008 0.000 1.044 568 A HN 0.627 nan 8.150 nan 0.000 0.691 569 K N -1.871 118.556 120.400 0.045 0.000 2.625 569 K HA 0.284 4.606 4.320 0.003 0.000 0.190 569 K C -0.382 176.256 176.600 0.065 0.000 1.174 569 K CA 0.385 56.703 56.287 0.052 0.000 1.103 569 K CB 0.254 32.790 32.500 0.060 0.000 0.900 569 K HN 0.238 nan 8.250 nan 0.000 0.540 570 T N 4.450 119.034 114.554 0.050 0.000 2.770 570 T HA 0.364 4.716 4.350 0.003 0.000 0.283 570 T C -2.589 172.105 174.700 -0.010 0.000 0.988 570 T CA -1.436 60.685 62.100 0.035 0.000 0.957 570 T CB 1.739 70.625 68.868 0.029 0.000 0.930 570 T HN 0.118 nan 8.240 nan 0.000 0.443 571 P HA 0.245 nan 4.420 nan 0.000 0.272 571 P C 0.816 178.071 177.300 -0.074 0.000 1.223 571 P CA 0.010 63.091 63.100 -0.032 0.000 0.784 571 P CB 0.462 32.152 31.700 -0.016 0.000 0.923 572 G N 0.995 109.753 108.800 -0.071 0.000 2.321 572 G HA2 -0.110 3.852 3.960 0.003 0.000 0.287 572 G HA3 -0.110 3.852 3.960 0.003 0.000 0.287 572 G C 0.413 175.219 174.900 -0.156 0.000 1.018 572 G CA 0.193 45.235 45.100 -0.097 0.000 0.855 572 G HN 0.903 nan 8.290 nan 0.000 0.507 573 A N -0.977 121.763 122.820 -0.133 0.000 2.327 573 A HA 0.868 5.190 4.320 0.003 0.000 0.283 573 A C 0.548 178.057 177.584 -0.126 0.000 1.127 573 A CA 0.175 52.113 52.037 -0.165 0.000 0.810 573 A CB 1.376 20.311 19.000 -0.108 0.000 1.066 573 A HN 1.887 nan 8.150 nan 0.000 0.492 574 V N -0.015 119.806 119.914 -0.154 0.000 2.914 574 V HA 0.694 4.816 4.120 0.003 0.000 0.314 574 V C -0.442 175.599 176.094 -0.088 0.000 1.084 574 V CA -0.961 61.280 62.300 -0.099 0.000 0.963 574 V CB 2.090 33.851 31.823 -0.103 0.000 1.025 574 V HN 0.797 nan 8.190 nan 0.000 0.432 575 N N 2.203 120.893 118.700 -0.017 0.000 3.012 575 N HA 0.503 5.245 4.740 0.003 0.000 0.270 575 N C 0.857 176.375 175.510 0.013 0.000 1.469 575 N CA 0.175 53.242 53.050 0.028 0.000 0.928 575 N CB 0.981 39.519 38.487 0.085 0.000 1.219 575 N HN 0.986 nan 8.380 nan 0.000 0.492 576 A N 0.371 123.136 122.820 -0.091 0.000 2.024 576 A HA -0.131 4.191 4.320 0.003 0.000 0.220 576 A C 1.949 179.366 177.584 -0.278 0.000 1.164 576 A CA 1.160 53.102 52.037 -0.158 0.000 0.643 576 A CB -0.504 18.372 19.000 -0.206 0.000 0.806 576 A HN 0.652 nan 8.150 nan 0.000 0.451 577 c N -1.914 116.650 118.600 -0.060 0.000 2.594 577 c HA 0.222 4.793 4.570 0.003 0.000 0.265 577 c C 0.636 174.644 174.090 -0.137 0.000 1.351 577 c CA 0.250 56.535 56.329 -0.073 0.000 1.744 577 c CB -1.838 40.744 42.510 0.120 0.000 1.890 577 c HN 0.816 nan 8.230 nan 0.000 0.551 578 H N -0.900 118.221 119.070 0.085 0.000 2.748 578 H HA -0.143 4.415 4.556 0.003 0.000 0.322 578 H C -0.497 174.856 175.328 0.042 0.000 1.208 578 H CA 0.098 56.175 56.048 0.050 0.000 1.151 578 H CB -1.776 28.011 29.762 0.042 0.000 1.505 578 H HN 0.447 nan 8.280 nan 0.000 0.429 579 L N 0.471 121.766 121.223 0.120 0.000 2.434 579 L HA 0.431 4.773 4.340 0.003 0.000 0.260 579 L C 0.281 177.172 176.870 0.034 0.000 0.983 579 L CA -0.880 54.002 54.840 0.071 0.000 0.820 579 L CB 2.148 44.244 42.059 0.062 0.000 1.361 579 L HN 0.273 nan 8.230 nan 0.000 0.410 580 S N -0.934 114.768 115.700 0.004 0.000 2.584 580 S HA 0.137 4.609 4.470 0.003 0.000 0.273 580 S C 0.925 175.466 174.600 -0.098 0.000 1.311 580 S CA -0.821 57.355 58.200 -0.040 0.000 1.034 580 S CB 1.300 64.479 63.200 -0.035 0.000 0.939 580 S HN 0.700 nan 8.310 nan 0.000 0.513 581 c N 2.230 120.698 118.600 -0.220 0.000 2.419 581 c HA -0.069 4.503 4.570 0.003 0.000 0.283 581 c C 3.086 176.954 174.090 -0.370 0.000 1.373 581 c CA 0.934 56.993 56.329 -0.451 0.000 1.781 581 c CB -2.033 39.797 42.510 -1.133 0.000 1.886 581 c HN 1.059 nan 8.230 nan 0.000 0.520 582 S N 1.825 117.392 115.700 -0.222 0.000 2.419 582 S HA -0.078 4.394 4.470 0.003 0.000 0.233 582 S C 1.892 176.475 174.600 -0.029 0.000 1.016 582 S CA 1.245 59.391 58.200 -0.090 0.000 0.974 582 S CB -0.451 62.722 63.200 -0.045 0.000 0.786 582 S HN 0.641 nan 8.310 nan 0.000 0.492 583 A N 1.448 124.251 122.820 -0.029 0.000 2.121 583 A HA 0.293 4.615 4.320 0.003 0.000 0.218 583 A C 1.961 179.562 177.584 0.028 0.000 1.154 583 A CA 0.774 52.814 52.037 0.006 0.000 0.679 583 A CB -0.613 18.393 19.000 0.010 0.000 0.795 583 A HN 0.590 nan 8.150 nan 0.000 0.458 584 L N -0.898 120.344 121.223 0.031 0.000 2.629 584 L HA 0.240 4.581 4.340 0.003 0.000 0.230 584 L C 0.787 177.728 176.870 0.119 0.000 1.151 584 L CA 0.041 54.933 54.840 0.086 0.000 0.924 584 L CB 0.035 42.172 42.059 0.130 0.000 1.137 584 L HN 0.295 nan 8.230 nan 0.000 0.457 585 L N -0.699 120.583 121.223 0.098 0.000 3.014 585 L HA 0.224 4.566 4.340 0.003 0.000 0.263 585 L C 0.243 177.161 176.870 0.079 0.000 1.207 585 L CA -0.132 54.777 54.840 0.115 0.000 1.017 585 L CB 0.334 42.478 42.059 0.142 0.000 1.360 585 L HN 0.231 nan 8.230 nan 0.000 0.560 586 Q N 0.020 119.860 119.800 0.066 0.000 2.221 586 Q HA 0.142 4.484 4.340 0.003 0.000 0.242 586 Q C 0.214 176.255 176.000 0.068 0.000 0.940 586 Q CA -0.329 55.507 55.803 0.054 0.000 0.896 586 Q CB 1.572 30.335 28.738 0.042 0.000 1.226 586 Q HN 0.020 nan 8.270 nan 0.000 0.463 587 D N 0.400 120.831 120.400 0.052 0.000 2.144 587 D HA -0.126 4.516 4.640 0.003 0.000 0.199 587 D C 0.414 176.775 176.300 0.102 0.000 0.984 587 D CA 1.017 55.048 54.000 0.053 0.000 0.834 587 D CB 0.148 40.942 40.800 -0.010 0.000 0.955 587 D HN 0.381 nan 8.370 nan 0.000 0.465 588 N N 1.261 120.006 118.700 0.075 0.000 2.411 588 N HA 0.022 4.763 4.740 0.003 0.000 0.259 588 N C 0.874 176.433 175.510 0.082 0.000 1.103 588 N CA -0.121 52.979 53.050 0.083 0.000 0.954 588 N CB 0.839 39.352 38.487 0.043 0.000 1.085 588 N HN 0.125 nan 8.380 nan 0.000 0.485 589 I N 1.350 121.974 120.570 0.092 0.000 3.812 589 I HA 0.220 4.392 4.170 0.003 0.000 0.320 589 I C 1.510 177.621 176.117 -0.010 0.000 1.276 589 I CA -0.286 61.020 61.300 0.011 0.000 1.164 589 I CB 0.060 37.990 38.000 -0.116 0.000 1.009 589 I HN 0.329 nan 8.210 nan 0.000 0.431 590 A N 1.970 124.790 122.820 -0.000 0.000 1.892 590 A HA -0.233 4.089 4.320 0.003 0.000 0.218 590 A C 1.926 179.498 177.584 -0.019 0.000 1.188 590 A CA 2.342 54.367 52.037 -0.020 0.000 0.631 590 A CB -0.613 18.380 19.000 -0.011 0.000 0.822 590 A HN 0.501 nan 8.150 nan 0.000 0.447 591 D N -0.170 120.233 120.400 0.005 0.000 2.117 591 D HA -0.022 4.620 4.640 0.003 0.000 0.198 591 D C 2.262 178.578 176.300 0.028 0.000 0.982 591 D CA 1.462 55.471 54.000 0.015 0.000 0.828 591 D CB -0.471 40.346 40.800 0.028 0.000 0.967 591 D HN 0.432 nan 8.370 nan 0.000 0.464 592 A N 0.673 123.526 122.820 0.054 0.000 1.902 592 A HA -0.136 4.186 4.320 0.003 0.000 0.217 592 A C 2.539 180.203 177.584 0.133 0.000 1.181 592 A CA 1.165 53.283 52.037 0.135 0.000 0.623 592 A CB -0.712 18.367 19.000 0.132 0.000 0.818 592 A HN 0.143 nan 8.150 nan 0.000 0.443 593 V N -0.244 119.691 119.914 0.034 0.000 2.307 593 V HA -0.226 3.896 4.120 0.003 0.000 0.245 593 V C 3.066 179.009 176.094 -0.252 0.000 1.045 593 V CA 1.898 64.111 62.300 -0.145 0.000 1.024 593 V CB -1.176 30.538 31.823 -0.182 0.000 0.651 593 V HN 0.616 nan 8.190 nan 0.000 0.449 594 A N -1.194 121.533 122.820 -0.154 0.000 1.902 594 A HA -0.299 4.023 4.320 0.003 0.000 0.217 594 A C 2.408 179.918 177.584 -0.123 0.000 1.181 594 A CA 2.187 54.137 52.037 -0.145 0.000 0.623 594 A CB -1.169 17.788 19.000 -0.071 0.000 0.818 594 A HN 0.612 nan 8.150 nan 0.000 0.443 595 c N -0.908 117.649 118.600 -0.071 0.000 2.457 595 c HA 0.208 4.780 4.570 0.003 0.000 0.278 595 c C 3.158 177.168 174.090 -0.133 0.000 1.309 595 c CA 0.968 57.269 56.329 -0.047 0.000 1.735 595 c CB -1.297 41.235 42.510 0.038 0.000 1.992 595 c HN 0.671 nan 8.230 nan 0.000 0.493 596 A N 0.379 123.097 122.820 -0.171 0.000 1.933 596 A HA -0.174 4.147 4.320 0.003 0.000 0.218 596 A C 2.217 179.707 177.584 -0.156 0.000 1.175 596 A CA 1.805 53.714 52.037 -0.213 0.000 0.628 596 A CB -0.573 17.957 19.000 -0.783 0.000 0.814 596 A HN 0.749 nan 8.150 nan 0.000 0.444 597 K N -0.917 119.304 120.400 -0.299 0.000 2.057 597 K HA -0.183 4.139 4.320 0.003 0.000 0.207 597 K C 2.336 178.942 176.600 0.010 0.000 1.049 597 K CA 1.553 57.692 56.287 -0.247 0.000 0.931 597 K CB -0.152 31.967 32.500 -0.635 0.000 0.714 597 K HN 0.350 nan 8.250 nan 0.000 0.440 598 R N 1.369 121.832 120.500 -0.062 0.000 2.091 598 R HA -0.116 4.225 4.340 0.003 0.000 0.238 598 R C 1.880 178.121 176.300 -0.097 0.000 1.136 598 R CA 1.455 57.551 56.100 -0.007 0.000 0.959 598 R CB -0.827 29.485 30.300 0.021 0.000 0.856 598 R HN -0.025 nan 8.270 nan 0.000 0.437 599 V N 0.690 120.354 119.914 -0.416 0.000 2.287 599 V HA -0.244 3.878 4.120 0.003 0.000 0.248 599 V C 2.281 178.195 176.094 -0.301 0.000 1.053 599 V CA 1.923 63.719 62.300 -0.841 0.000 1.027 599 V CB -0.698 30.440 31.823 -1.142 0.000 0.646 599 V HN 0.479 nan 8.190 nan 0.000 0.447 600 V N -1.482 118.402 119.914 -0.051 0.000 3.305 600 V HA -0.037 4.085 4.120 0.003 0.000 0.269 600 V C 2.188 178.315 176.094 0.054 0.000 1.157 600 V CA 1.280 63.607 62.300 0.046 0.000 1.157 600 V CB -1.000 30.926 31.823 0.173 0.000 0.772 600 V HN 0.423 nan 8.190 nan 0.000 0.498 601 R N 0.344 120.894 120.500 0.084 0.000 2.189 601 R HA 0.054 4.396 4.340 0.003 0.000 0.218 601 R C 0.360 176.681 176.300 0.035 0.000 1.074 601 R CA 0.617 56.757 56.100 0.066 0.000 0.991 601 R CB -0.183 30.179 30.300 0.104 0.000 0.883 601 R HN 0.538 nan 8.270 nan 0.000 0.457 602 D N 0.076 120.501 120.400 0.042 0.000 2.368 602 D HA 0.033 4.675 4.640 0.003 0.000 0.240 602 D C -1.436 174.862 176.300 -0.003 0.000 1.169 602 D CA -1.675 52.350 54.000 0.042 0.000 0.906 602 D CB 0.482 41.340 40.800 0.096 0.000 1.187 602 D HN -0.205 nan 8.370 nan 0.000 0.435 603 P HA -0.225 nan 4.420 nan 0.000 0.217 603 P C 1.077 178.356 177.300 -0.036 0.000 1.158 603 P CA 1.772 64.859 63.100 -0.022 0.000 0.887 603 P CB 0.028 31.717 31.700 -0.018 0.000 0.792 604 Q N -0.886 118.890 119.800 -0.040 0.000 2.472 604 Q HA 0.115 4.456 4.340 0.003 0.000 0.208 604 Q C 1.274 177.222 176.000 -0.086 0.000 0.958 604 Q CA 0.688 56.462 55.803 -0.050 0.000 0.932 604 Q CB -0.675 28.039 28.738 -0.040 0.000 1.007 604 Q HN 0.140 nan 8.270 nan 0.000 0.508 605 G N 2.311 111.053 108.800 -0.098 0.000 2.596 605 G HA2 -0.410 3.552 3.960 0.003 0.000 0.295 605 G HA3 -0.410 3.552 3.960 0.003 0.000 0.295 605 G C 0.454 175.244 174.900 -0.183 0.000 1.240 605 G CA 0.304 45.319 45.100 -0.142 0.000 0.985 605 G HN 0.499 nan 8.290 nan 0.000 0.555 606 I N 1.537 121.894 120.570 -0.356 0.000 2.916 606 I HA -0.009 4.163 4.170 0.003 0.000 0.267 606 I C 2.694 178.643 176.117 -0.280 0.000 1.263 606 I CA 1.235 62.266 61.300 -0.449 0.000 1.471 606 I CB -0.197 37.071 38.000 -1.220 0.000 1.089 606 I HN 0.473 nan 8.210 nan 0.000 0.468 607 R N 0.446 120.829 120.500 -0.195 0.000 2.285 607 R HA -0.080 4.262 4.340 0.003 0.000 0.213 607 R C 2.255 178.610 176.300 0.092 0.000 1.068 607 R CA 0.820 56.976 56.100 0.094 0.000 1.004 607 R CB -0.311 30.047 30.300 0.096 0.000 0.873 607 R HN 0.416 nan 8.270 nan 0.000 0.467 608 A N 0.922 123.721 122.820 -0.035 0.000 1.986 608 A HA -0.148 4.174 4.320 0.003 0.000 0.220 608 A C 0.489 177.990 177.584 -0.138 0.000 1.171 608 A CA 0.752 52.671 52.037 -0.196 0.000 0.640 608 A CB -0.250 18.422 19.000 -0.546 0.000 0.811 608 A HN 0.313 nan 8.150 nan 0.000 0.451 609 W N 0.233 121.549 121.300 0.026 0.000 2.342 609 W HA 0.369 5.030 4.660 0.002 0.000 0.310 609 W C 0.725 177.334 176.519 0.150 0.000 1.128 609 W CA -0.746 56.658 57.345 0.098 0.000 1.322 609 W CB 0.987 30.520 29.460 0.121 0.000 1.251 609 W HN 0.014 nan 8.180 nan 0.000 0.439 610 V N 3.838 123.922 119.914 0.284 0.000 2.392 610 V HA -0.334 3.788 4.120 0.003 0.000 0.249 610 V C 2.310 178.500 176.094 0.160 0.000 1.059 610 V CA 2.529 64.938 62.300 0.182 0.000 1.051 610 V CB -1.042 30.846 31.823 0.110 0.000 0.658 610 V HN 0.722 nan 8.190 nan 0.000 0.455 611 A N -0.887 122.058 122.820 0.209 0.000 1.933 611 A HA -0.283 4.039 4.320 0.003 0.000 0.218 611 A C 1.952 179.566 177.584 0.050 0.000 1.175 611 A CA 1.942 54.044 52.037 0.109 0.000 0.628 611 A CB -0.848 18.263 19.000 0.185 0.000 0.814 611 A HN 0.763 nan 8.150 nan 0.000 0.444 612 W N 0.786 122.102 121.300 0.027 0.000 2.381 612 W HA -0.136 4.526 4.660 0.003 0.000 0.301 612 W C 2.314 178.794 176.519 -0.066 0.000 1.205 612 W CA 1.779 59.099 57.345 -0.041 0.000 1.285 612 W CB -0.118 29.326 29.460 -0.026 0.000 1.133 612 W HN 0.222 nan 8.180 nan 0.000 0.521 613 R N -0.015 120.512 120.500 0.044 0.000 2.091 613 R HA -0.169 4.173 4.340 0.003 0.000 0.238 613 R C 1.735 177.849 176.300 -0.310 0.000 1.136 613 R CA 1.659 57.651 56.100 -0.180 0.000 0.959 613 R CB -0.799 29.540 30.300 0.065 0.000 0.856 613 R HN 0.247 nan 8.270 nan 0.000 0.437 614 N N 0.032 118.590 118.700 -0.238 0.000 2.333 614 N HA -0.041 4.701 4.740 0.003 0.000 0.178 614 N C 1.444 176.708 175.510 -0.410 0.000 1.018 614 N CA 0.911 53.798 53.050 -0.272 0.000 0.882 614 N CB 0.133 38.494 38.487 -0.209 0.000 0.984 614 N HN 0.135 nan 8.380 nan 0.000 0.434 615 R N -1.025 119.150 120.500 -0.541 0.000 2.373 615 R HA 0.330 4.672 4.340 0.003 0.000 0.221 615 R C 0.979 176.955 176.300 -0.541 0.000 0.893 615 R CA 0.146 55.801 56.100 -0.742 0.000 1.049 615 R CB 0.071 29.510 30.300 -1.435 0.000 1.119 615 R HN 0.248 nan 8.270 nan 0.000 0.535 616 c N -0.347 117.880 118.600 -0.621 0.000 2.709 616 c HA 0.185 4.757 4.570 0.003 0.000 0.504 616 c C 1.208 174.848 174.090 -0.750 0.000 1.338 616 c CA -0.429 55.533 56.329 -0.611 0.000 2.606 616 c CB 0.019 42.105 42.510 -0.707 0.000 3.196 616 c HN 0.373 nan 8.230 nan 0.000 0.538 617 Q N 2.115 121.138 119.800 -1.295 0.000 2.283 617 Q HA -0.031 4.311 4.340 0.003 0.000 0.301 617 Q C 0.235 175.968 176.000 -0.446 0.000 1.063 617 Q CA 1.168 56.335 55.803 -1.060 0.000 0.952 617 Q CB -0.142 27.912 28.738 -1.140 0.000 1.166 617 Q HN 0.679 nan 8.270 nan 0.000 0.381 618 N N 1.264 119.822 118.700 -0.238 0.000 2.900 618 N HA -0.251 4.491 4.740 0.003 0.000 0.240 618 N C -0.859 174.591 175.510 -0.100 0.000 0.953 618 N CA 0.924 53.900 53.050 -0.124 0.000 0.950 618 N CB -0.453 37.965 38.487 -0.115 0.000 1.102 618 N HN 0.565 nan 8.380 nan 0.000 0.593 619 R N 0.655 121.083 120.500 -0.120 0.000 2.782 619 R HA 0.286 4.628 4.340 0.003 0.000 0.258 619 R C -0.482 175.814 176.300 -0.006 0.000 1.055 619 R CA -0.802 55.259 56.100 -0.065 0.000 1.065 619 R CB 0.719 30.970 30.300 -0.082 0.000 1.172 619 R HN -0.010 nan 8.270 nan 0.000 0.510 620 D N 1.704 122.116 120.400 0.020 0.000 2.339 620 D HA 0.048 4.690 4.640 0.003 0.000 0.256 620 D C 0.390 176.754 176.300 0.106 0.000 1.214 620 D CA 0.065 54.095 54.000 0.050 0.000 0.877 620 D CB 1.245 42.065 40.800 0.035 0.000 1.111 620 D HN 0.380 nan 8.370 nan 0.000 0.478 621 V N 1.966 121.970 119.914 0.150 0.000 3.176 621 V HA 0.271 4.393 4.120 0.003 0.000 0.332 621 V C 1.767 178.029 176.094 0.280 0.000 1.414 621 V CA -0.323 62.159 62.300 0.303 0.000 1.133 621 V CB -0.175 31.828 31.823 0.300 0.000 1.088 621 V HN 0.331 nan 8.190 nan 0.000 0.473 622 R N 1.728 122.315 120.500 0.144 0.000 2.152 622 R HA -0.165 4.176 4.340 0.003 0.000 0.232 622 R C 2.344 178.687 176.300 0.071 0.000 1.117 622 R CA 1.887 58.051 56.100 0.106 0.000 0.981 622 R CB -0.269 30.069 30.300 0.063 0.000 0.870 622 R HN 0.885 nan 8.270 nan 0.000 0.451 623 Q N -0.314 119.484 119.800 -0.004 0.000 2.234 623 Q HA -0.212 4.130 4.340 0.003 0.000 0.206 623 Q C 1.018 176.923 176.000 -0.158 0.000 0.980 623 Q CA 1.626 57.354 55.803 -0.125 0.000 0.869 623 Q CB -0.426 28.160 28.738 -0.254 0.000 0.912 623 Q HN 0.398 nan 8.270 nan 0.000 0.436 624 Y N 0.846 121.202 120.300 0.093 0.000 2.421 624 Y HA -0.074 4.477 4.550 0.002 0.000 0.292 624 Y C 2.146 178.097 175.900 0.085 0.000 1.136 624 Y CA 1.187 59.356 58.100 0.115 0.000 1.255 624 Y CB 0.410 38.962 38.460 0.153 0.000 0.991 624 Y HN 0.277 nan 8.280 nan 0.000 0.552 625 V N -4.117 115.907 119.914 0.184 0.000 3.502 625 V HA 0.202 4.324 4.120 0.003 0.000 0.288 625 V C 0.347 176.484 176.094 0.071 0.000 1.461 625 V CA -0.424 61.948 62.300 0.121 0.000 1.029 625 V CB -0.328 31.568 31.823 0.121 0.000 0.843 625 V HN 0.013 nan 8.190 nan 0.000 0.438 626 Q N 1.727 121.560 119.800 0.054 0.000 2.274 626 Q HA 0.423 4.764 4.340 0.003 0.000 0.280 626 Q C 1.352 177.367 176.000 0.024 0.000 1.047 626 Q CA 1.174 56.996 55.803 0.032 0.000 0.907 626 Q CB 0.689 29.437 28.738 0.017 0.000 1.171 626 Q HN 0.875 nan 8.270 nan 0.000 0.381 627 G N 1.561 110.374 108.800 0.022 0.000 2.176 627 G HA2 -0.303 3.659 3.960 0.003 0.000 0.253 627 G HA3 -0.303 3.659 3.960 0.003 0.000 0.253 627 G C 0.625 175.536 174.900 0.019 0.000 0.979 627 G CA 0.126 45.236 45.100 0.017 0.000 0.641 627 G HN 0.704 nan 8.290 nan 0.000 0.530 628 c N 0.807 119.422 118.600 0.026 0.000 2.696 628 c HA 0.545 5.116 4.570 0.003 0.000 0.264 628 c C 2.299 176.402 174.090 0.022 0.000 1.288 628 c CA 0.603 56.947 56.329 0.024 0.000 1.717 628 c CB -0.836 41.692 42.510 0.030 0.000 1.893 628 c HN 2.058 nan 8.230 nan 0.000 0.577 629 G N 1.631 110.445 108.800 0.023 0.000 2.249 629 G HA2 -0.174 3.788 3.960 0.003 0.000 0.273 629 G HA3 -0.174 3.788 3.960 0.003 0.000 0.273 629 G C 0.071 174.985 174.900 0.023 0.000 1.036 629 G CA 0.656 45.769 45.100 0.020 0.000 0.824 629 G HN 0.852 nan 8.290 nan 0.000 0.504 630 V N 0.000 119.931 119.914 0.029 0.000 2.409 630 V HA 0.000 4.122 4.120 0.003 0.000 0.244 630 V CA 0.000 62.319 62.300 0.031 0.000 1.235 630 V CB 0.000 31.844 31.823 0.036 0.000 1.184 630 V HN 0.000 nan 8.190 nan 0.000 0.556