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 1tmq_1_B DATA FIRST_RESID 501 DATA SEQUENCE SVGTScIPGM AIPHNPLDSc RWYVSTRTcG VGPRLATQEM KARccRQLEA DATA SEQUENCE IPAYcRcEAV RILMDGVVTS SGQHEGRLLQ DLPGcPRQVQ RAFAPKLVTE DATA SEQUENCE VEcNLATIHG GPFcLSL 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 0.000 174.534 174.600 -0.110 0.000 1.055 501 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 501 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 502 V N 0.453 120.253 119.914 -0.190 0.000 0.672 502 V HA -0.365 3.755 4.120 -0.000 0.000 0.092 502 V C 2.178 178.234 176.094 -0.062 0.000 1.066 502 V CA 2.167 64.282 62.300 -0.308 0.000 3.159 502 V CB -2.042 29.597 31.823 -0.306 0.000 0.346 502 V HN 1.397 nan 8.190 nan 0.000 0.322 503 G N -0.694 108.092 108.800 -0.023 0.000 2.462 503 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 503 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 503 G C 1.179 176.098 174.900 0.033 0.000 1.121 503 G CA 1.883 47.004 45.100 0.034 0.000 0.758 503 G HN 0.793 nan 8.290 nan 0.000 0.559 504 T N 1.221 115.779 114.554 0.008 0.000 2.946 504 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 504 T C 2.435 177.149 174.700 0.024 0.000 1.104 504 T CA 1.544 63.649 62.100 0.009 0.000 1.114 504 T CB -0.177 68.686 68.868 -0.007 0.000 0.867 504 T HN 0.490 nan 8.240 nan 0.000 0.513 505 S N -0.541 115.190 115.700 0.052 0.000 2.540 505 S HA 0.118 4.588 4.470 -0.000 0.000 0.218 505 S C 0.919 175.555 174.600 0.061 0.000 0.977 505 S CA -0.506 57.733 58.200 0.064 0.000 0.918 505 S CB -0.408 62.852 63.200 0.101 0.000 0.806 505 S HN 0.423 nan 8.310 nan 0.000 0.496 506 c N 2.994 121.630 118.600 0.061 0.000 3.057 506 c HA 0.554 5.124 4.570 -0.000 0.000 0.563 506 c C 0.194 174.285 174.090 0.002 0.000 1.129 506 c CA -0.801 55.544 56.329 0.026 0.000 1.284 506 c CB -2.554 39.978 42.510 0.037 0.000 1.532 506 c HN 0.542 nan 8.230 nan 0.000 0.631 507 I N 1.451 122.013 120.570 -0.013 0.000 2.619 507 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 507 I C -2.481 173.597 176.117 -0.065 0.000 1.100 507 I CA -2.226 59.063 61.300 -0.019 0.000 1.043 507 I CB 2.341 40.340 38.000 -0.001 0.000 1.239 507 I HN -0.054 nan 8.210 nan 0.000 0.420 508 P HA 0.067 nan 4.420 nan 0.000 0.262 508 P C 0.694 177.751 177.300 -0.405 0.000 1.182 508 P CA 0.942 63.914 63.100 -0.215 0.000 0.761 508 P CB 0.435 32.112 31.700 -0.038 0.000 0.795 509 G N 1.787 110.189 108.800 -0.663 0.000 2.176 509 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 509 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 509 G C 0.242 175.038 174.900 -0.173 0.000 0.986 509 G CA 0.315 45.123 45.100 -0.488 0.000 0.643 509 G HN 0.485 nan 8.290 nan 0.000 0.522 510 M N -1.120 118.394 119.600 -0.144 0.000 2.466 510 M HA 0.626 5.106 4.480 -0.000 0.000 0.207 510 M C 2.342 178.603 176.300 -0.065 0.000 1.784 510 M CA 0.709 55.968 55.300 -0.067 0.000 1.843 510 M CB 0.006 32.588 32.600 -0.030 0.000 1.138 510 M HN 0.345 nan 8.290 nan 0.000 0.879 511 A N 0.448 123.242 122.820 -0.044 0.000 2.168 511 A HA 0.285 4.605 4.320 -0.000 0.000 0.215 511 A C 0.672 178.194 177.584 -0.104 0.000 1.152 511 A CA 0.660 52.659 52.037 -0.064 0.000 0.716 511 A CB -0.560 18.415 19.000 -0.043 0.000 0.794 511 A HN 0.460 nan 8.150 nan 0.000 0.465 512 I N 0.212 120.719 120.570 -0.105 0.000 2.465 512 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 512 I C -2.676 173.349 176.117 -0.154 0.000 1.014 512 I CA -2.578 58.654 61.300 -0.112 0.000 1.093 512 I CB 2.456 40.403 38.000 -0.090 0.000 1.267 512 I HN -0.069 nan 8.210 nan 0.000 0.431 513 P HA 0.102 nan 4.420 nan 0.000 0.272 513 P C -0.739 176.467 177.300 -0.157 0.000 1.240 513 P CA -0.197 62.819 63.100 -0.140 0.000 0.791 513 P CB 0.364 32.030 31.700 -0.056 0.000 0.978 514 H N 1.646 120.712 119.070 -0.006 0.000 2.707 514 H HA 0.027 4.583 4.556 -0.000 0.000 0.359 514 H C 0.859 176.186 175.328 -0.002 0.000 1.113 514 H CA 0.670 56.717 56.048 -0.003 0.000 1.422 514 H CB -0.290 29.470 29.762 -0.002 0.000 1.443 514 H HN 0.638 nan 8.280 nan 0.000 0.591 515 N N 1.430 120.206 118.700 0.126 0.000 2.714 515 N HA -0.131 4.609 4.740 -0.000 0.000 0.253 515 N C -2.369 173.163 175.510 0.036 0.000 1.024 515 N CA -0.619 52.471 53.050 0.067 0.000 0.726 515 N CB -0.223 38.303 38.487 0.064 0.000 0.908 515 N HN 0.383 nan 8.380 nan 0.000 0.542 516 P HA -0.015 nan 4.420 nan 0.000 0.269 516 P C 0.865 178.164 177.300 -0.003 0.000 1.217 516 P CA 0.137 63.235 63.100 -0.004 0.000 0.783 516 P CB 0.335 32.023 31.700 -0.021 0.000 0.898 517 L N -1.103 120.116 121.223 -0.006 0.000 3.781 517 L HA -0.286 4.054 4.340 -0.000 0.000 0.426 517 L C 1.372 178.247 176.870 0.009 0.000 1.197 517 L CA 0.551 55.391 54.840 0.001 0.000 0.907 517 L CB -1.904 40.154 42.059 -0.002 0.000 1.812 517 L HN 0.440 nan 8.230 nan 0.000 0.956 518 D N 0.969 121.377 120.400 0.014 0.000 2.126 518 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 518 D C 1.968 178.291 176.300 0.038 0.000 1.001 518 D CA 2.197 56.211 54.000 0.022 0.000 0.841 518 D CB 0.110 40.932 40.800 0.037 0.000 0.949 518 D HN 0.647 nan 8.370 nan 0.000 0.446 519 S N -1.343 114.397 115.700 0.066 0.000 2.489 519 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 519 S C 2.253 176.938 174.600 0.141 0.000 0.995 519 S CA 0.616 58.887 58.200 0.119 0.000 0.934 519 S CB -0.712 62.548 63.200 0.100 0.000 0.771 519 S HN 0.429 nan 8.310 nan 0.000 0.522 520 c N 1.810 120.472 118.600 0.103 0.000 2.437 520 c HA 0.176 4.746 4.570 -0.000 0.000 0.283 520 c C 2.864 177.030 174.090 0.126 0.000 1.424 520 c CA 0.088 56.517 56.329 0.167 0.000 1.782 520 c CB -1.447 41.136 42.510 0.122 0.000 1.833 520 c HN 0.581 nan 8.230 nan 0.000 0.532 521 R N 0.787 121.271 120.500 -0.026 0.000 2.103 521 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 521 R C 1.922 178.075 176.300 -0.245 0.000 1.132 521 R CA 2.070 58.021 56.100 -0.248 0.000 0.925 521 R CB -0.899 29.098 30.300 -0.504 0.000 0.842 521 R HN 0.731 nan 8.270 nan 0.000 0.430 522 W N -0.465 120.896 121.300 0.102 0.000 2.465 522 W HA -0.180 4.480 4.660 0.000 0.000 0.268 522 W C 2.040 178.638 176.519 0.132 0.000 1.242 522 W CA 0.342 57.742 57.345 0.092 0.000 1.248 522 W CB -0.378 29.130 29.460 0.080 0.000 1.118 522 W HN 0.280 nan 8.180 nan 0.000 0.587 523 Y N 1.193 121.631 120.300 0.229 0.000 2.184 523 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 523 Y C 2.443 178.444 175.900 0.169 0.000 1.129 523 Y CA 1.788 59.998 58.100 0.184 0.000 1.144 523 Y CB -0.911 37.651 38.460 0.170 0.000 0.995 523 Y HN -0.107 nan 8.280 nan 0.000 0.513 524 V N -2.284 117.660 119.914 0.051 0.000 2.667 524 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 524 V C 2.307 178.330 176.094 -0.118 0.000 1.065 524 V CA 2.025 64.341 62.300 0.025 0.000 1.083 524 V CB -1.136 30.854 31.823 0.278 0.000 0.692 524 V HN 0.389 nan 8.190 nan 0.000 0.468 525 S N 1.576 117.263 115.700 -0.023 0.000 2.348 525 S HA -0.210 4.260 4.470 -0.000 0.000 0.221 525 S C 2.210 176.802 174.600 -0.014 0.000 1.033 525 S CA 2.613 60.824 58.200 0.018 0.000 1.010 525 S CB -0.801 62.498 63.200 0.164 0.000 0.891 525 S HN 0.966 nan 8.310 nan 0.000 0.442 526 T N 0.208 114.764 114.554 0.004 0.000 2.812 526 T HA 0.047 4.397 4.350 -0.000 0.000 0.264 526 T C 1.993 176.587 174.700 -0.175 0.000 1.042 526 T CA 0.532 62.609 62.100 -0.038 0.000 1.140 526 T CB -0.377 68.509 68.868 0.030 0.000 0.870 526 T HN 0.190 nan 8.240 nan 0.000 0.445 527 R N 0.996 121.276 120.500 -0.367 0.000 2.096 527 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 527 R C 2.584 178.568 176.300 -0.526 0.000 1.127 527 R CA 1.597 57.371 56.100 -0.544 0.000 0.968 527 R CB -1.351 28.343 30.300 -1.009 0.000 0.861 527 R HN 0.462 nan 8.270 nan 0.000 0.440 528 T N -0.742 113.513 114.554 -0.498 0.000 3.009 528 T HA -0.013 4.337 4.350 -0.000 0.000 0.258 528 T C 1.485 176.080 174.700 -0.175 0.000 1.063 528 T CA 0.965 62.857 62.100 -0.347 0.000 1.139 528 T CB 0.160 68.865 68.868 -0.272 0.000 0.890 528 T HN 0.310 nan 8.240 nan 0.000 0.471 529 c N 0.008 118.532 118.600 -0.127 0.000 3.911 529 c HA 0.589 5.159 4.570 -0.000 0.000 0.318 529 c C 1.891 175.953 174.090 -0.046 0.000 1.643 529 c CA -0.736 55.553 56.329 -0.066 0.000 1.845 529 c CB -0.186 42.306 42.510 -0.031 0.000 2.981 529 c HN 0.658 nan 8.230 nan 0.000 0.656 530 G N 1.569 110.335 108.800 -0.057 0.000 2.155 530 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 530 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 530 G C -0.043 174.855 174.900 -0.002 0.000 0.983 530 G CA 0.594 45.674 45.100 -0.033 0.000 0.676 530 G HN 0.503 nan 8.290 nan 0.000 0.528 531 V N 0.234 120.162 119.914 0.024 0.000 2.427 531 V HA 0.893 5.013 4.120 -0.000 0.000 0.286 531 V C 0.806 176.987 176.094 0.144 0.000 1.034 531 V CA 0.633 62.975 62.300 0.072 0.000 0.893 531 V CB 1.177 33.059 31.823 0.099 0.000 0.982 531 V HN 1.577 nan 8.190 nan 0.000 0.452 532 G N 5.312 114.160 108.800 0.080 0.000 2.324 532 G HA2 0.409 4.369 3.960 -0.000 0.000 0.293 532 G HA3 0.409 4.369 3.960 -0.000 0.000 0.293 532 G C -3.423 171.333 174.900 -0.240 0.000 1.297 532 G CA -0.825 44.292 45.100 0.029 0.000 0.853 532 G HN 0.540 nan 8.290 nan 0.000 0.535 533 P HA 0.433 nan 4.420 nan 0.000 0.271 533 P C -0.134 177.064 177.300 -0.170 0.000 1.233 533 P CA -0.241 62.634 63.100 -0.375 0.000 0.789 533 P CB 0.425 31.872 31.700 -0.423 0.000 0.951 534 R N 1.280 121.696 120.500 -0.140 0.000 4.138 534 R HA 0.301 4.641 4.340 -0.000 0.000 0.206 534 R C -0.517 175.751 176.300 -0.054 0.000 1.667 534 R CA 0.059 56.111 56.100 -0.080 0.000 1.481 534 R CB -1.415 28.842 30.300 -0.071 0.000 1.388 534 R HN 0.372 nan 8.270 nan 0.000 0.776 535 L N -2.362 118.838 121.223 -0.037 0.000 2.409 535 L HA 0.794 5.134 4.340 -0.000 0.000 0.255 535 L C -0.377 176.500 176.870 0.012 0.000 1.027 535 L CA -1.838 52.994 54.840 -0.014 0.000 0.834 535 L CB 1.517 43.568 42.059 -0.013 0.000 1.426 535 L HN 0.003 nan 8.230 nan 0.000 0.411 536 A N 0.381 123.211 122.820 0.017 0.000 2.561 536 A HA 0.240 4.560 4.320 -0.000 0.000 0.251 536 A C 1.156 178.775 177.584 0.059 0.000 1.062 536 A CA 0.524 52.580 52.037 0.030 0.000 0.761 536 A CB -0.268 18.744 19.000 0.021 0.000 0.986 536 A HN 0.886 nan 8.150 nan 0.000 0.510 537 T N 1.905 116.507 114.554 0.081 0.000 2.759 537 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 537 T C 1.985 176.771 174.700 0.145 0.000 1.042 537 T CA 2.052 64.243 62.100 0.151 0.000 1.140 537 T CB -0.166 68.787 68.868 0.142 0.000 0.864 537 T HN 0.839 nan 8.240 nan 0.000 0.455 538 Q N 1.398 121.248 119.800 0.082 0.000 2.135 538 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 538 Q C 2.065 178.065 176.000 0.000 0.000 0.981 538 Q CA 2.128 57.956 55.803 0.042 0.000 0.856 538 Q CB -0.312 28.445 28.738 0.031 0.000 0.902 538 Q HN 0.638 nan 8.270 nan 0.000 0.425 539 E N -0.205 120.003 120.200 0.013 0.000 2.017 539 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 539 E C 1.881 178.469 176.600 -0.019 0.000 0.997 539 E CA 1.991 58.390 56.400 -0.001 0.000 0.804 539 E CB -0.331 29.377 29.700 0.013 0.000 0.757 539 E HN 0.500 nan 8.360 nan 0.000 0.448 540 M N 0.425 120.038 119.600 0.021 0.000 2.144 540 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 540 M C 2.524 178.695 176.300 -0.215 0.000 1.067 540 M CA 1.894 57.213 55.300 0.030 0.000 1.095 540 M CB -0.444 32.286 32.600 0.216 0.000 1.365 540 M HN 0.106 nan 8.290 nan 0.000 0.406 541 K N 0.787 120.928 120.400 -0.431 0.000 2.026 541 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 541 K C 2.011 178.363 176.600 -0.412 0.000 1.048 541 K CA 1.588 57.335 56.287 -0.899 0.000 0.929 541 K CB -0.120 32.052 32.500 -0.547 0.000 0.713 541 K HN 0.285 nan 8.250 nan 0.000 0.439 542 A N 1.772 124.468 122.820 -0.207 0.000 1.865 542 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 542 A C 2.147 179.672 177.584 -0.098 0.000 1.191 542 A CA 1.703 53.670 52.037 -0.116 0.000 0.623 542 A CB -0.545 18.416 19.000 -0.065 0.000 0.826 542 A HN 0.384 nan 8.150 nan 0.000 0.444 543 R N -1.076 119.375 120.500 -0.081 0.000 2.070 543 R HA -0.171 4.169 4.340 -0.000 0.000 0.233 543 R C 2.461 178.731 176.300 -0.050 0.000 1.137 543 R CA 1.507 57.582 56.100 -0.042 0.000 0.945 543 R CB -1.176 29.121 30.300 -0.005 0.000 0.845 543 R HN 0.700 nan 8.270 nan 0.000 0.430 544 c N 0.591 119.141 118.600 -0.084 0.000 2.413 544 c HA -0.168 4.402 4.570 -0.000 0.000 0.277 544 c C 2.831 176.879 174.090 -0.070 0.000 1.228 544 c CA 0.886 57.178 56.329 -0.062 0.000 1.731 544 c CB -1.026 41.437 42.510 -0.078 0.000 2.042 544 c HN 0.664 nan 8.230 nan 0.000 0.468 545 c N 0.734 119.265 118.600 -0.116 0.000 2.419 545 c HA -0.042 4.528 4.570 -0.000 0.000 0.283 545 c C 2.909 176.964 174.090 -0.059 0.000 1.373 545 c CA 1.000 57.281 56.329 -0.081 0.000 1.781 545 c CB -1.725 40.730 42.510 -0.090 0.000 1.886 545 c HN 0.683 nan 8.230 nan 0.000 0.520 546 R N 0.890 121.356 120.500 -0.056 0.000 2.062 546 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 546 R C 2.187 178.465 176.300 -0.037 0.000 1.128 546 R CA 1.495 57.570 56.100 -0.042 0.000 0.960 546 R CB -0.506 29.773 30.300 -0.035 0.000 0.855 546 R HN 0.611 nan 8.270 nan 0.000 0.432 547 Q N 0.269 120.049 119.800 -0.032 0.000 2.096 547 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 547 Q C 2.093 178.070 176.000 -0.039 0.000 0.982 547 Q CA 1.416 57.202 55.803 -0.028 0.000 0.850 547 Q CB -0.144 28.586 28.738 -0.015 0.000 0.901 547 Q HN 0.143 nan 8.270 nan 0.000 0.422 548 L N 1.140 122.339 121.223 -0.040 0.000 2.093 548 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 548 L C 2.113 178.947 176.870 -0.061 0.000 1.085 548 L CA 1.805 56.615 54.840 -0.049 0.000 0.755 548 L CB -0.420 41.613 42.059 -0.042 0.000 0.904 548 L HN 0.210 nan 8.230 nan 0.000 0.435 549 E N -0.695 119.472 120.200 -0.055 0.000 2.150 549 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 549 E C 1.976 178.537 176.600 -0.065 0.000 0.985 549 E CA 0.853 57.219 56.400 -0.058 0.000 0.814 549 E CB -0.096 29.576 29.700 -0.046 0.000 0.752 549 E HN 0.550 nan 8.360 nan 0.000 0.466 550 A N 0.686 123.470 122.820 -0.060 0.000 2.216 550 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 550 A C 1.004 178.536 177.584 -0.087 0.000 1.160 550 A CA 0.379 52.378 52.037 -0.062 0.000 0.725 550 A CB -0.315 18.656 19.000 -0.049 0.000 0.784 550 A HN 0.209 nan 8.150 nan 0.000 0.472 551 I N 1.753 122.259 120.570 -0.106 0.000 2.336 551 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 551 I C -2.145 173.849 176.117 -0.205 0.000 0.991 551 I CA -2.591 58.618 61.300 -0.151 0.000 1.227 551 I CB 1.707 39.627 38.000 -0.134 0.000 1.366 551 I HN 0.035 nan 8.210 nan 0.000 0.466 552 P HA -0.029 nan 4.420 nan 0.000 0.268 552 P C 0.472 177.526 177.300 -0.409 0.000 1.208 552 P CA -0.025 62.833 63.100 -0.405 0.000 0.777 552 P CB 0.906 32.187 31.700 -0.698 0.000 0.875 553 A N 3.531 126.205 122.820 -0.243 0.000 1.915 553 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 553 A C 2.099 179.601 177.584 -0.137 0.000 1.198 553 A CA 2.473 54.422 52.037 -0.146 0.000 0.647 553 A CB -2.225 16.740 19.000 -0.058 0.000 0.825 553 A HN 0.751 nan 8.150 nan 0.000 0.456 554 Y N -2.312 117.938 120.300 -0.083 0.000 2.465 554 Y HA -0.094 4.456 4.550 -0.000 0.000 0.289 554 Y C 1.906 177.754 175.900 -0.087 0.000 1.150 554 Y CA 0.635 58.679 58.100 -0.094 0.000 1.293 554 Y CB -1.206 37.206 38.460 -0.079 0.000 0.977 554 Y HN 0.202 nan 8.280 nan 0.000 0.556 555 c N 0.048 118.503 118.600 -0.242 0.000 3.183 555 c HA 0.285 4.855 4.570 -0.000 0.000 0.285 555 c C 2.444 176.462 174.090 -0.120 0.000 1.313 555 c CA -0.633 55.609 56.329 -0.144 0.000 1.711 555 c CB -0.812 41.582 42.510 -0.194 0.000 2.135 555 c HN 0.531 nan 8.230 nan 0.000 0.651 556 R N 0.482 120.901 120.500 -0.134 0.000 2.097 556 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 556 R C 2.054 178.321 176.300 -0.055 0.000 1.135 556 R CA 2.202 58.244 56.100 -0.097 0.000 0.934 556 R CB -0.632 29.609 30.300 -0.099 0.000 0.846 556 R HN 0.501 nan 8.270 nan 0.000 0.431 557 c N 0.212 118.793 118.600 -0.032 0.000 2.413 557 c HA -0.083 4.487 4.570 -0.000 0.000 0.277 557 c C 2.531 176.625 174.090 0.006 0.000 1.265 557 c CA 0.807 57.143 56.329 0.011 0.000 1.752 557 c CB -0.721 41.837 42.510 0.081 0.000 1.998 557 c HN 0.532 nan 8.230 nan 0.000 0.489 558 E N 1.537 121.733 120.200 -0.007 0.000 2.204 558 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 558 E C 2.013 178.605 176.600 -0.014 0.000 0.989 558 E CA 1.524 57.922 56.400 -0.003 0.000 0.824 558 E CB -0.304 29.394 29.700 -0.003 0.000 0.756 558 E HN 0.528 nan 8.360 nan 0.000 0.477 559 A N 0.417 123.219 122.820 -0.030 0.000 1.929 559 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 559 A C 2.440 180.010 177.584 -0.023 0.000 1.176 559 A CA 1.699 53.717 52.037 -0.033 0.000 0.628 559 A CB -0.932 18.038 19.000 -0.050 0.000 0.816 559 A HN 0.337 nan 8.150 nan 0.000 0.444 560 V N -1.945 117.956 119.914 -0.022 0.000 2.379 560 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 560 V C 2.262 178.348 176.094 -0.013 0.000 1.044 560 V CA 2.048 64.336 62.300 -0.021 0.000 1.036 560 V CB -0.993 30.812 31.823 -0.030 0.000 0.664 560 V HN 0.525 nan 8.190 nan 0.000 0.453 561 R N 0.158 120.655 120.500 -0.005 0.000 2.117 561 R HA -0.096 4.244 4.340 -0.000 0.000 0.243 561 R C 2.261 178.561 176.300 -0.000 0.000 1.143 561 R CA 2.393 58.493 56.100 0.001 0.000 0.968 561 R CB -0.387 29.919 30.300 0.011 0.000 0.863 561 R HN 0.644 nan 8.270 nan 0.000 0.444 562 I N 0.578 121.148 120.570 -0.001 0.000 2.353 562 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 562 I C 2.503 178.619 176.117 -0.001 0.000 1.119 562 I CA 0.635 61.937 61.300 0.003 0.000 1.417 562 I CB -0.247 37.755 38.000 0.005 0.000 1.078 562 I HN 0.274 nan 8.210 nan 0.000 0.421 563 L N 0.603 121.822 121.223 -0.008 0.000 2.012 563 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 563 L C 2.575 179.434 176.870 -0.018 0.000 1.073 563 L CA 1.935 56.767 54.840 -0.014 0.000 0.748 563 L CB -0.148 41.903 42.059 -0.015 0.000 0.891 563 L HN 0.257 nan 8.230 nan 0.000 0.431 564 M N -0.549 119.043 119.600 -0.014 0.000 2.101 564 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 564 M C 1.675 177.967 176.300 -0.013 0.000 1.083 564 M CA 1.898 57.190 55.300 -0.014 0.000 1.114 564 M CB -0.689 31.905 32.600 -0.009 0.000 1.281 564 M HN 0.141 nan 8.290 nan 0.000 0.422 565 D N -0.264 120.131 120.400 -0.008 0.000 2.305 565 D HA 0.236 4.876 4.640 -0.000 0.000 0.206 565 D C 1.067 177.363 176.300 -0.007 0.000 0.974 565 D CA 1.017 55.012 54.000 -0.009 0.000 0.871 565 D CB 0.179 40.976 40.800 -0.005 0.000 0.947 565 D HN 0.533 nan 8.370 nan 0.000 0.516 566 G N -0.305 108.496 108.800 0.002 0.000 2.655 566 G HA2 0.005 3.965 3.960 -0.000 0.000 0.680 566 G HA3 0.005 3.965 3.960 -0.000 0.000 0.680 566 G C -1.239 173.679 174.900 0.029 0.000 1.302 566 G CA -0.363 44.747 45.100 0.016 0.000 0.872 566 G HN 0.400 nan 8.290 nan 0.000 0.540 567 V N -0.846 119.103 119.914 0.057 0.000 2.924 567 V HA 0.589 4.709 4.120 -0.000 0.000 0.300 567 V C -0.486 175.680 176.094 0.119 0.000 1.227 567 V CA -0.352 61.989 62.300 0.067 0.000 0.954 567 V CB 2.073 33.927 31.823 0.052 0.000 1.055 567 V HN 1.438 nan 8.190 nan 0.000 0.429 568 V N 5.795 125.785 119.914 0.127 0.000 2.370 568 V HA 0.578 4.698 4.120 -0.000 0.000 0.279 568 V C 0.707 176.852 176.094 0.084 0.000 1.029 568 V CA 0.235 62.641 62.300 0.177 0.000 0.870 568 V CB 1.463 33.420 31.823 0.225 0.000 0.984 568 V HN 1.071 nan 8.190 nan 0.000 0.451 569 T N 1.505 116.089 114.554 0.050 0.000 2.888 569 T HA 0.232 4.582 4.350 -0.000 0.000 0.283 569 T C 1.356 176.067 174.700 0.019 0.000 1.013 569 T CA 0.094 62.217 62.100 0.037 0.000 0.938 569 T CB 1.010 69.909 68.868 0.051 0.000 1.298 569 T HN 0.450 nan 8.240 nan 0.000 0.580 570 S N 0.830 116.544 115.700 0.022 0.000 2.419 570 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 570 S C 2.154 176.753 174.600 -0.002 0.000 1.016 570 S CA 1.218 59.426 58.200 0.014 0.000 0.974 570 S CB -0.722 62.490 63.200 0.020 0.000 0.786 570 S HN 0.878 nan 8.310 nan 0.000 0.492 571 S N 0.416 116.108 115.700 -0.013 0.000 2.527 571 S HA 0.397 4.867 4.470 -0.000 0.000 0.222 571 S C 1.621 176.186 174.600 -0.059 0.000 0.985 571 S CA 0.470 58.649 58.200 -0.036 0.000 0.921 571 S CB -0.147 63.023 63.200 -0.049 0.000 0.772 571 S HN 0.808 nan 8.310 nan 0.000 0.529 572 G N 0.666 109.429 108.800 -0.061 0.000 2.175 572 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 572 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 572 G C -0.114 174.635 174.900 -0.252 0.000 0.982 572 G CA -0.076 44.969 45.100 -0.092 0.000 0.641 572 G HN 0.556 nan 8.290 nan 0.000 0.527 573 Q N 0.655 120.320 119.800 -0.225 0.000 2.340 573 Q HA 0.399 4.739 4.340 -0.000 0.000 0.249 573 Q C -0.247 175.579 176.000 -0.290 0.000 0.957 573 Q CA -0.224 55.385 55.803 -0.324 0.000 0.882 573 Q CB 0.694 29.337 28.738 -0.158 0.000 1.235 573 Q HN 0.577 nan 8.270 nan 0.000 0.439 574 H N 1.160 120.235 119.070 0.007 0.000 2.463 574 H HA 0.428 4.984 4.556 -0.000 0.000 0.332 574 H C -0.629 174.707 175.328 0.014 0.000 1.127 574 H CA -0.312 55.742 56.048 0.010 0.000 1.238 574 H CB 1.381 31.146 29.762 0.005 0.000 1.478 574 H HN 0.580 nan 8.280 nan 0.000 0.499 575 E N 0.403 120.682 120.200 0.131 0.000 2.340 575 E HA 0.477 4.827 4.350 -0.000 0.000 0.273 575 E C -0.010 176.629 176.600 0.065 0.000 0.891 575 E CA -0.424 56.027 56.400 0.085 0.000 0.757 575 E CB 2.745 32.498 29.700 0.088 0.000 1.231 575 E HN 0.889 nan 8.360 nan 0.000 0.439 576 G N 2.175 111.001 108.800 0.042 0.000 2.508 576 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 576 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 576 G C -0.220 174.684 174.900 0.006 0.000 1.287 576 G CA -0.014 45.097 45.100 0.019 0.000 0.916 576 G HN 0.777 nan 8.290 nan 0.000 0.574 577 R N -0.945 119.552 120.500 -0.006 0.000 3.333 577 R HA -0.169 4.171 4.340 -0.000 0.000 0.256 577 R C 1.401 177.681 176.300 -0.034 0.000 1.010 577 R CA 1.165 57.254 56.100 -0.019 0.000 0.680 577 R CB -1.765 28.525 30.300 -0.017 0.000 1.102 577 R HN 0.647 nan 8.270 nan 0.000 0.440 578 L N -0.219 120.974 121.223 -0.050 0.000 2.240 578 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 578 L C 0.884 177.681 176.870 -0.122 0.000 1.106 578 L CA 0.323 55.109 54.840 -0.090 0.000 0.793 578 L CB -0.064 41.931 42.059 -0.107 0.000 0.927 578 L HN 0.182 nan 8.230 nan 0.000 0.446 579 L N 1.904 123.073 121.223 -0.091 0.000 2.530 579 L HA 0.020 4.360 4.340 -0.000 0.000 0.247 579 L C 0.437 177.266 176.870 -0.067 0.000 1.416 579 L CA 0.831 55.620 54.840 -0.084 0.000 1.202 579 L CB -1.235 40.798 42.059 -0.043 0.000 1.415 579 L HN 0.188 nan 8.230 nan 0.000 0.443 580 Q N -0.038 119.711 119.800 -0.084 0.000 2.193 580 Q HA 0.270 4.610 4.340 -0.000 0.000 0.246 580 Q C -0.270 175.704 176.000 -0.044 0.000 0.959 580 Q CA -0.839 54.931 55.803 -0.054 0.000 0.904 580 Q CB 1.268 29.977 28.738 -0.049 0.000 1.238 580 Q HN 0.302 nan 8.270 nan 0.000 0.469 581 D N 1.040 121.427 120.400 -0.021 0.000 2.525 581 D HA 0.097 4.737 4.640 -0.000 0.000 0.235 581 D C -0.400 175.904 176.300 0.006 0.000 1.137 581 D CA 0.567 54.563 54.000 -0.007 0.000 0.868 581 D CB 0.553 41.353 40.800 -0.000 0.000 1.180 581 D HN 0.085 nan 8.370 nan 0.000 0.465 582 L N 3.440 124.675 121.223 0.020 0.000 2.371 582 L HA 0.332 4.672 4.340 -0.000 0.000 0.262 582 L C -2.263 174.633 176.870 0.044 0.000 1.006 582 L CA -1.991 52.880 54.840 0.052 0.000 0.818 582 L CB 2.162 44.272 42.059 0.085 0.000 1.354 582 L HN 0.154 nan 8.230 nan 0.000 0.415 583 P HA 0.128 nan 4.420 nan 0.000 0.262 583 P C 0.627 177.945 177.300 0.030 0.000 1.199 583 P CA 0.743 63.864 63.100 0.034 0.000 0.763 583 P CB 0.596 32.317 31.700 0.035 0.000 0.790 584 G N 1.964 110.775 108.800 0.019 0.000 2.148 584 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.254 584 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.254 584 G C 0.026 174.932 174.900 0.010 0.000 0.981 584 G CA -0.009 45.098 45.100 0.012 0.000 0.670 584 G HN 0.820 nan 8.290 nan 0.000 0.528 585 c N 2.355 120.964 118.600 0.014 0.000 2.919 585 c HA 0.604 5.174 4.570 -0.000 0.000 0.337 585 c C -2.284 171.808 174.090 0.004 0.000 1.039 585 c CA -1.560 54.773 56.329 0.008 0.000 1.373 585 c CB 1.124 43.646 42.510 0.019 0.000 1.843 585 c HN 0.332 nan 8.230 nan 0.000 0.493 586 P HA 0.148 nan 4.420 nan 0.000 0.276 586 P C 0.720 178.017 177.300 -0.004 0.000 1.230 586 P CA 0.172 63.271 63.100 -0.002 0.000 0.776 586 P CB 0.819 32.519 31.700 -0.002 0.000 0.888 587 R N 2.871 123.367 120.500 -0.007 0.000 2.134 587 R HA -0.297 4.043 4.340 -0.000 0.000 0.248 587 R C 2.003 178.301 176.300 -0.003 0.000 1.143 587 R CA 2.278 58.372 56.100 -0.011 0.000 0.957 587 R CB -0.675 29.617 30.300 -0.014 0.000 0.867 587 R HN 0.331 nan 8.270 nan 0.000 0.441 588 Q N 0.264 120.064 119.800 -0.000 0.000 2.181 588 Q HA -0.113 4.227 4.340 -0.000 0.000 0.205 588 Q C 1.958 177.967 176.000 0.014 0.000 0.980 588 Q CA 1.771 57.578 55.803 0.005 0.000 0.862 588 Q CB -0.399 28.341 28.738 0.003 0.000 0.905 588 Q HN 0.335 nan 8.270 nan 0.000 0.429 589 V N -0.235 119.686 119.914 0.011 0.000 2.453 589 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 589 V C 1.826 177.944 176.094 0.040 0.000 1.048 589 V CA 1.980 64.291 62.300 0.018 0.000 1.049 589 V CB -0.207 31.615 31.823 -0.001 0.000 0.672 589 V HN 0.494 nan 8.190 nan 0.000 0.457 590 Q N -0.196 119.622 119.800 0.031 0.000 2.020 590 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 590 Q C 2.444 178.501 176.000 0.095 0.000 0.982 590 Q CA 1.964 57.802 55.803 0.059 0.000 0.838 590 Q CB -0.424 28.324 28.738 0.017 0.000 0.899 590 Q HN 0.541 nan 8.270 nan 0.000 0.423 591 R N 0.409 120.936 120.500 0.046 0.000 2.211 591 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 591 R C 1.882 178.205 176.300 0.039 0.000 1.144 591 R CA 1.140 57.259 56.100 0.031 0.000 0.992 591 R CB -0.109 30.198 30.300 0.012 0.000 0.869 591 R HN 0.268 nan 8.270 nan 0.000 0.462 592 A N -0.478 122.380 122.820 0.063 0.000 2.021 592 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 592 A C 1.682 179.327 177.584 0.101 0.000 1.163 592 A CA 0.333 52.408 52.037 0.063 0.000 0.676 592 A CB -0.350 18.685 19.000 0.059 0.000 0.818 592 A HN 0.475 nan 8.150 nan 0.000 0.453 593 F N 0.975 120.913 119.950 -0.020 0.000 2.219 593 F HA 0.190 4.717 4.527 -0.000 0.000 0.294 593 F C 2.383 178.179 175.800 -0.006 0.000 1.086 593 F CA 0.568 58.556 58.000 -0.021 0.000 1.330 593 F CB -0.576 38.395 39.000 -0.048 0.000 1.047 593 F HN 0.244 nan 8.300 nan 0.000 0.495 594 A N 1.443 124.183 122.820 -0.134 0.000 1.906 594 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 594 A C -0.120 177.316 177.584 -0.246 0.000 1.282 594 A CA 2.629 54.547 52.037 -0.197 0.000 0.675 594 A CB -2.399 16.570 19.000 -0.052 0.000 0.838 594 A HN 0.393 nan 8.150 nan 0.000 0.469 595 P HA -0.098 nan 4.420 nan 0.000 0.226 595 P C 0.819 178.030 177.300 -0.148 0.000 1.146 595 P CA 1.318 64.352 63.100 -0.111 0.000 0.773 595 P CB -0.063 31.604 31.700 -0.056 0.000 0.772 596 K N -0.834 119.391 120.400 -0.292 0.000 2.418 596 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 596 K C 1.687 178.128 176.600 -0.264 0.000 1.035 596 K CA 0.419 56.538 56.287 -0.281 0.000 1.003 596 K CB -0.380 31.899 32.500 -0.368 0.000 0.793 596 K HN 0.197 nan 8.250 nan 0.000 0.494 597 L N 0.886 121.927 121.223 -0.304 0.000 2.261 597 L HA -0.165 4.175 4.340 -0.000 0.000 0.216 597 L C 2.110 178.946 176.870 -0.056 0.000 1.114 597 L CA 0.941 55.696 54.840 -0.142 0.000 0.777 597 L CB -0.594 41.406 42.059 -0.098 0.000 0.910 597 L HN 0.112 nan 8.230 nan 0.000 0.440 598 V N -4.571 115.310 119.914 -0.055 0.000 3.590 598 V HA 0.077 4.197 4.120 -0.000 0.000 0.265 598 V C 1.325 177.416 176.094 -0.005 0.000 1.239 598 V CA 0.198 62.478 62.300 -0.032 0.000 1.117 598 V CB -0.941 30.857 31.823 -0.042 0.000 0.818 598 V HN 0.421 nan 8.190 nan 0.000 0.451 599 T N -0.182 114.379 114.554 0.011 0.000 2.900 599 T HA 0.144 4.494 4.350 -0.000 0.000 0.307 599 T C 1.228 175.957 174.700 0.048 0.000 1.065 599 T CA 0.395 62.525 62.100 0.050 0.000 1.105 599 T CB 0.980 69.880 68.868 0.054 0.000 0.979 599 T HN 0.605 nan 8.240 nan 0.000 0.544 600 E N 1.492 121.729 120.200 0.061 0.000 2.114 600 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 600 E C 2.089 178.721 176.600 0.054 0.000 1.008 600 E CA 1.255 57.687 56.400 0.053 0.000 0.810 600 E CB -1.276 28.458 29.700 0.057 0.000 0.739 600 E HN 0.534 nan 8.360 nan 0.000 0.456 601 V N 1.525 121.477 119.914 0.064 0.000 2.490 601 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 601 V C 2.051 178.203 176.094 0.097 0.000 1.061 601 V CA 1.870 64.217 62.300 0.078 0.000 1.064 601 V CB -0.356 31.521 31.823 0.090 0.000 0.670 601 V HN 0.195 nan 8.190 nan 0.000 0.461 602 E N -0.701 119.556 120.200 0.094 0.000 3.388 602 E HA 0.076 4.426 4.350 -0.000 0.000 0.390 602 E C 1.923 178.561 176.600 0.063 0.000 0.432 602 E CA 1.024 57.493 56.400 0.116 0.000 2.109 602 E CB -0.597 29.174 29.700 0.119 0.000 2.195 602 E HN 0.403 nan 8.360 nan 0.000 0.488 603 c N 0.971 119.591 118.600 0.034 0.000 2.495 603 c HA 0.096 4.666 4.570 -0.000 0.000 0.275 603 c C 0.993 175.082 174.090 -0.001 0.000 1.392 603 c CA -0.157 56.172 56.329 0.001 0.000 1.766 603 c CB -1.193 41.306 42.510 -0.018 0.000 1.933 603 c HN 0.643 nan 8.230 nan 0.000 0.519 604 N N 0.552 119.256 118.700 0.007 0.000 2.641 604 N HA -0.176 4.564 4.740 -0.000 0.000 0.267 604 N C -1.329 174.172 175.510 -0.015 0.000 1.087 604 N CA 0.008 53.062 53.050 0.005 0.000 0.731 604 N CB -0.537 37.959 38.487 0.015 0.000 0.886 604 N HN 0.273 nan 8.380 nan 0.000 0.547 605 L N 1.646 122.850 121.223 -0.032 0.000 2.346 605 L HA 0.687 5.027 4.340 -0.000 0.000 0.276 605 L C 0.684 177.505 176.870 -0.082 0.000 1.006 605 L CA -0.686 54.123 54.840 -0.052 0.000 0.817 605 L CB 1.352 43.377 42.059 -0.055 0.000 1.272 605 L HN 0.351 nan 8.230 nan 0.000 0.421 606 A N 1.968 124.736 122.820 -0.088 0.000 2.386 606 A HA 0.673 4.993 4.320 -0.000 0.000 0.248 606 A C 0.379 177.882 177.584 -0.135 0.000 1.082 606 A CA 0.327 52.289 52.037 -0.124 0.000 0.789 606 A CB 0.196 19.142 19.000 -0.090 0.000 1.025 606 A HN 0.845 nan 8.150 nan 0.000 0.490 607 T N -1.546 112.901 114.554 -0.178 0.000 2.669 607 T HA 0.452 4.802 4.350 -0.000 0.000 0.283 607 T C 0.918 175.523 174.700 -0.158 0.000 1.019 607 T CA -0.047 61.964 62.100 -0.149 0.000 1.039 607 T CB 0.423 69.218 68.868 -0.121 0.000 1.374 607 T HN 0.493 nan 8.240 nan 0.000 0.523 608 I N 0.519 120.971 120.570 -0.196 0.000 2.916 608 I HA -0.097 4.073 4.170 -0.000 0.000 0.267 608 I C 1.465 177.396 176.117 -0.310 0.000 1.263 608 I CA 0.917 62.078 61.300 -0.231 0.000 1.471 608 I CB -0.133 37.708 38.000 -0.265 0.000 1.089 608 I HN 0.579 nan 8.210 nan 0.000 0.468 609 H N 0.066 119.079 119.070 -0.095 0.000 2.539 609 H HA 0.198 4.754 4.556 -0.000 0.000 0.267 609 H C 1.804 177.074 175.328 -0.096 0.000 0.982 609 H CA 0.860 56.879 56.048 -0.050 0.000 1.146 609 H CB 0.485 30.259 29.762 0.020 0.000 1.382 609 H HN 0.529 nan 8.280 nan 0.000 0.577 610 G N 0.011 108.744 108.800 -0.111 0.000 2.317 610 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.227 610 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.227 610 G C 0.757 175.550 174.900 -0.179 0.000 1.042 610 G CA 0.133 45.185 45.100 -0.081 0.000 0.623 610 G HN 0.783 nan 8.290 nan 0.000 0.509 611 G N -0.378 108.090 108.800 -0.554 0.000 3.108 611 G HA2 0.693 4.653 3.960 -0.000 0.000 0.268 611 G HA3 0.693 4.653 3.960 -0.000 0.000 0.268 611 G C -3.021 171.390 174.900 -0.816 0.000 1.361 611 G CA -0.630 44.121 45.100 -0.582 0.000 1.047 611 G HN 0.119 nan 8.290 nan 0.000 0.540 612 P HA 0.311 nan 4.420 nan 0.000 0.220 612 P C -1.339 175.961 177.300 0.000 0.000 1.806 612 P CA -0.133 62.881 63.100 -0.144 0.000 0.976 612 P CB -0.797 30.917 31.700 0.023 0.000 1.952 613 F N -2.566 117.400 119.950 0.026 0.000 2.650 613 F HA 0.444 4.971 4.527 -0.000 0.000 0.310 613 F C -1.139 174.673 175.800 0.019 0.000 1.112 613 F CA -1.422 56.577 58.000 -0.002 0.000 0.986 613 F CB 0.223 39.205 39.000 -0.030 0.000 1.285 613 F HN -0.268 nan 8.300 nan 0.000 0.440 614 c N 5.214 123.903 118.600 0.149 0.000 2.170 614 c HA 0.605 5.175 4.570 -0.000 0.000 0.339 614 c C 0.750 174.799 174.090 -0.068 0.000 1.056 614 c CA -0.837 55.548 56.329 0.094 0.000 1.535 614 c CB -1.157 41.399 42.510 0.076 0.000 1.785 614 c HN 0.697 nan 8.230 nan 0.000 0.440 615 L N 2.587 123.536 121.223 -0.457 0.000 2.416 615 L HA 0.207 4.546 4.340 -0.000 0.000 0.212 615 L C 1.453 178.230 176.870 -0.154 0.000 1.200 615 L CA 0.299 54.930 54.840 -0.350 0.000 0.841 615 L CB -0.167 41.597 42.059 -0.491 0.000 1.299 615 L HN 0.812 nan 8.230 nan 0.000 0.538 616 S N -1.186 114.478 115.700 -0.060 0.000 3.486 616 S HA -0.188 4.282 4.470 -0.000 0.000 0.371 616 S C -0.481 174.143 174.600 0.039 0.000 1.001 616 S CA 0.537 58.751 58.200 0.024 0.000 1.164 616 S CB -1.710 61.548 63.200 0.096 0.000 0.911 616 S HN 0.411 nan 8.310 nan 0.000 0.472 617 L N 0.000 121.233 121.223 0.016 0.000 2.949 617 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 617 L CA 0.000 54.852 54.840 0.021 0.000 0.813 617 L CB 0.000 42.068 42.059 0.015 0.000 0.961 617 L HN 0.000 nan 8.230 nan 0.000 0.502