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 1ej7_1_S DATA FIRST_RESID 501 DATA SEQUENCE MQVWPPINKK KYETLSYLPD LSQEQLLSEV EYLLKNGWVP CLEFETEHGF DATA SEQUENCE VYRENNKSPG YYDGRYWTMW KLPMFGCTDA TQVLAEVEEA KKAYPQAWIR DATA SEQUENCE IIGFDNVRQV QCISFIAYKP EGY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.325 176.300 0.041 0.000 1.140 501 M CA 0.000 55.319 55.300 0.033 0.000 0.988 501 M CB 0.000 32.616 32.600 0.027 0.000 1.302 502 Q N 2.367 122.202 119.800 0.059 0.000 2.301 502 Q HA 0.750 5.090 4.340 -0.000 0.000 0.267 502 Q C -1.195 174.865 176.000 0.100 0.000 1.035 502 Q CA -1.050 54.797 55.803 0.074 0.000 0.856 502 Q CB 3.218 32.010 28.738 0.090 0.000 1.337 502 Q HN 0.584 nan 8.270 nan 0.000 0.450 503 V N 1.613 121.581 119.914 0.091 0.000 2.394 503 V HA 0.181 4.301 4.120 -0.000 0.000 0.282 503 V C -0.502 175.684 176.094 0.153 0.000 1.031 503 V CA -0.787 61.579 62.300 0.111 0.000 0.881 503 V CB 0.874 32.732 31.823 0.058 0.000 0.982 503 V HN 0.712 nan 8.190 nan 0.000 0.451 504 W N 7.058 128.366 121.300 0.012 0.000 2.381 504 W HA 0.238 4.898 4.660 -0.000 0.000 0.321 504 W C -2.312 174.211 176.519 0.008 0.000 1.407 504 W CA -1.679 55.676 57.345 0.017 0.000 1.274 504 W CB 1.115 30.592 29.460 0.030 0.000 1.310 504 W HN 0.443 nan 8.180 nan 0.000 0.551 505 P HA -0.013 nan 4.420 nan 0.000 0.263 505 P C -1.751 175.350 177.300 -0.332 0.000 1.195 505 P CA -0.453 62.396 63.100 -0.419 0.000 0.762 505 P CB 0.400 31.792 31.700 -0.513 0.000 0.799 506 P HA 0.068 nan 4.420 nan 0.000 0.249 506 P C 0.081 177.326 177.300 -0.093 0.000 1.229 506 P CA 0.630 63.688 63.100 -0.070 0.000 0.788 506 P CB 0.293 31.976 31.700 -0.029 0.000 1.072 507 I N -5.395 115.092 120.570 -0.138 0.000 3.074 507 I HA 0.422 4.592 4.170 -0.000 0.000 0.310 507 I C -0.564 175.457 176.117 -0.160 0.000 1.153 507 I CA -1.329 59.894 61.300 -0.128 0.000 0.993 507 I CB 1.405 39.345 38.000 -0.099 0.000 1.237 507 I HN -0.332 nan 8.210 nan 0.000 0.443 508 N N 0.666 119.285 118.700 -0.135 0.000 2.714 508 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 508 N C -0.447 174.986 175.510 -0.128 0.000 1.117 508 N CA 0.747 53.721 53.050 -0.127 0.000 0.719 508 N CB -0.688 37.719 38.487 -0.134 0.000 1.081 508 N HN 0.524 nan 8.380 nan 0.000 0.557 509 K N 0.152 120.464 120.400 -0.146 0.000 2.934 509 K HA 0.149 4.469 4.320 -0.000 0.000 0.210 509 K C -0.253 176.287 176.600 -0.101 0.000 1.122 509 K CA -0.230 55.969 56.287 -0.147 0.000 1.033 509 K CB 0.540 32.878 32.500 -0.271 0.000 0.779 509 K HN 0.112 nan 8.250 nan 0.000 0.459 510 K N 1.551 121.895 120.400 -0.093 0.000 2.448 510 K HA 0.100 4.420 4.320 -0.000 0.000 0.278 510 K C 0.510 176.987 176.600 -0.205 0.000 1.009 510 K CA 0.125 56.285 56.287 -0.212 0.000 0.995 510 K CB 0.766 33.053 32.500 -0.355 0.000 0.917 510 K HN -0.100 nan 8.250 nan 0.000 0.481 511 K N 1.875 122.098 120.400 -0.296 0.000 2.258 511 K HA 0.336 4.656 4.320 -0.000 0.000 0.236 511 K C -0.041 176.215 176.600 -0.573 0.000 1.008 511 K CA -0.643 55.461 56.287 -0.305 0.000 0.869 511 K CB 0.755 33.220 32.500 -0.059 0.000 1.171 511 K HN 0.458 nan 8.250 nan 0.000 0.447 512 Y N 0.574 120.966 120.300 0.153 0.000 2.666 512 Y HA 0.154 4.704 4.550 -0.000 0.000 0.264 512 Y C 0.115 176.042 175.900 0.045 0.000 1.054 512 Y CA -0.470 57.678 58.100 0.079 0.000 1.121 512 Y CB 0.461 38.977 38.460 0.094 0.000 1.190 512 Y HN 0.544 nan 8.280 nan 0.000 0.587 513 E N -1.079 119.203 120.200 0.137 0.000 3.335 513 E HA -0.192 4.158 4.350 -0.000 0.000 0.245 513 E C -0.192 176.503 176.600 0.159 0.000 1.424 513 E CA 1.075 57.538 56.400 0.106 0.000 2.044 513 E CB -1.027 28.681 29.700 0.013 0.000 2.060 513 E HN 0.319 nan 8.360 nan 0.000 0.514 514 T N 2.139 116.759 114.554 0.110 0.000 2.718 514 T HA 0.137 4.487 4.350 -0.000 0.000 0.265 514 T C 1.510 176.307 174.700 0.163 0.000 1.014 514 T CA 1.444 63.613 62.100 0.116 0.000 1.172 514 T CB -0.397 68.525 68.868 0.089 0.000 1.007 514 T HN 0.452 nan 8.240 nan 0.000 0.500 515 L N 1.238 122.544 121.223 0.139 0.000 4.800 515 L HA -0.274 4.066 4.340 -0.000 0.000 0.400 515 L C 2.045 179.032 176.870 0.194 0.000 0.857 515 L CA 1.029 55.948 54.840 0.132 0.000 1.908 515 L CB -2.287 39.816 42.059 0.074 0.000 1.598 515 L HN 0.801 nan 8.230 nan 0.000 0.593 516 S N -1.415 114.438 115.700 0.256 0.000 2.555 516 S HA -0.030 4.440 4.470 -0.000 0.000 0.230 516 S C 1.154 175.849 174.600 0.158 0.000 0.978 516 S CA 0.933 59.282 58.200 0.248 0.000 0.934 516 S CB -0.284 63.096 63.200 0.300 0.000 0.766 516 S HN 0.580 nan 8.310 nan 0.000 0.533 517 Y N 1.203 121.580 120.300 0.128 0.000 2.457 517 Y HA 0.513 5.063 4.550 -0.000 0.000 0.263 517 Y C 0.670 176.632 175.900 0.105 0.000 1.164 517 Y CA -0.525 57.650 58.100 0.124 0.000 1.274 517 Y CB 0.094 38.592 38.460 0.064 0.000 1.097 517 Y HN 0.227 nan 8.280 nan 0.000 0.523 518 L N 0.172 121.512 121.223 0.195 0.000 2.332 518 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 518 L C -2.089 174.846 176.870 0.109 0.000 1.016 518 L CA -2.274 52.644 54.840 0.130 0.000 0.809 518 L CB 0.796 42.910 42.059 0.091 0.000 1.280 518 L HN -0.152 nan 8.230 nan 0.000 0.447 519 P HA 0.015 nan 4.420 nan 0.000 0.269 519 P C -1.155 176.187 177.300 0.071 0.000 1.209 519 P CA -0.317 62.827 63.100 0.073 0.000 0.776 519 P CB 0.283 32.017 31.700 0.057 0.000 0.876 520 D N 2.107 122.549 120.400 0.070 0.000 2.581 520 D HA -0.064 4.576 4.640 -0.000 0.000 0.238 520 D C 0.369 176.708 176.300 0.065 0.000 1.145 520 D CA 0.541 54.584 54.000 0.072 0.000 0.866 520 D CB 0.443 41.279 40.800 0.060 0.000 1.151 520 D HN 0.285 nan 8.370 nan 0.000 0.500 521 L N 2.479 123.746 121.223 0.075 0.000 2.540 521 L HA -0.061 4.279 4.340 -0.000 0.000 0.276 521 L C 1.393 178.299 176.870 0.060 0.000 1.212 521 L CA 0.017 54.894 54.840 0.062 0.000 0.893 521 L CB 0.111 42.214 42.059 0.074 0.000 1.138 521 L HN 0.418 nan 8.230 nan 0.000 0.491 522 S N 2.036 117.762 115.700 0.043 0.000 2.603 522 S HA 0.030 4.500 4.470 -0.000 0.000 0.268 522 S C 0.775 175.402 174.600 0.044 0.000 1.317 522 S CA -0.585 57.639 58.200 0.040 0.000 1.012 522 S CB 1.474 64.691 63.200 0.028 0.000 0.926 522 S HN 0.755 nan 8.310 nan 0.000 0.539 523 Q N 0.791 120.616 119.800 0.043 0.000 2.217 523 Q HA -0.250 4.090 4.340 -0.000 0.000 0.209 523 Q C 1.705 177.729 176.000 0.040 0.000 0.988 523 Q CA 2.205 58.034 55.803 0.044 0.000 0.878 523 Q CB -0.230 28.527 28.738 0.032 0.000 0.909 523 Q HN 0.918 nan 8.270 nan 0.000 0.424 524 E N -0.172 120.046 120.200 0.030 0.000 2.072 524 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 524 E C 2.116 178.728 176.600 0.020 0.000 0.985 524 E CA 1.196 57.610 56.400 0.023 0.000 0.801 524 E CB -0.034 29.676 29.700 0.016 0.000 0.750 524 E HN 0.496 nan 8.360 nan 0.000 0.452 525 Q N 0.306 120.116 119.800 0.016 0.000 2.123 525 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 525 Q C 2.196 178.195 176.000 -0.001 0.000 0.966 525 Q CA 0.601 56.402 55.803 -0.003 0.000 0.845 525 Q CB -0.014 28.719 28.738 -0.008 0.000 0.907 525 Q HN 0.138 nan 8.270 nan 0.000 0.439 526 L N 0.636 121.886 121.223 0.046 0.000 2.083 526 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 526 L C 1.974 178.914 176.870 0.117 0.000 1.083 526 L CA 1.451 56.358 54.840 0.111 0.000 0.752 526 L CB -0.388 41.757 42.059 0.143 0.000 0.899 526 L HN 0.237 nan 8.230 nan 0.000 0.433 527 L N -1.872 119.398 121.223 0.078 0.000 2.156 527 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 527 L C 2.367 179.276 176.870 0.065 0.000 1.095 527 L CA 1.088 55.974 54.840 0.075 0.000 0.770 527 L CB -0.114 41.976 42.059 0.053 0.000 0.914 527 L HN 0.219 nan 8.230 nan 0.000 0.439 528 S N -0.479 115.241 115.700 0.034 0.000 2.383 528 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 528 S C 1.742 176.357 174.600 0.025 0.000 1.026 528 S CA 0.926 59.137 58.200 0.020 0.000 0.981 528 S CB -0.159 63.034 63.200 -0.013 0.000 0.818 528 S HN 0.431 nan 8.310 nan 0.000 0.472 529 E N 1.043 121.230 120.200 -0.021 0.000 2.077 529 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 529 E C 2.278 178.977 176.600 0.165 0.000 0.989 529 E CA 0.815 57.172 56.400 -0.071 0.000 0.800 529 E CB -0.556 28.855 29.700 -0.482 0.000 0.746 529 E HN 0.351 nan 8.360 nan 0.000 0.452 530 V N 1.496 121.542 119.914 0.220 0.000 2.407 530 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 530 V C 2.076 178.273 176.094 0.172 0.000 1.055 530 V CA 1.705 64.152 62.300 0.245 0.000 1.049 530 V CB -0.495 31.447 31.823 0.198 0.000 0.662 530 V HN 0.235 nan 8.190 nan 0.000 0.455 531 E N -1.020 119.258 120.200 0.130 0.000 2.268 531 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 531 E C 2.014 178.667 176.600 0.088 0.000 0.995 531 E CA 1.117 57.569 56.400 0.087 0.000 0.836 531 E CB -0.168 29.570 29.700 0.064 0.000 0.763 531 E HN 0.763 nan 8.360 nan 0.000 0.491 532 Y N 0.941 121.237 120.300 -0.008 0.000 2.200 532 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 532 Y C 1.765 177.601 175.900 -0.107 0.000 1.137 532 Y CA 1.005 59.072 58.100 -0.055 0.000 1.163 532 Y CB -0.072 38.380 38.460 -0.013 0.000 0.988 532 Y HN -0.044 nan 8.280 nan 0.000 0.518 533 L N -0.063 121.196 121.223 0.059 0.000 1.994 533 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 533 L C 2.454 179.249 176.870 -0.125 0.000 1.071 533 L CA 1.713 56.599 54.840 0.075 0.000 0.745 533 L CB -1.190 41.051 42.059 0.304 0.000 0.892 533 L HN 0.256 nan 8.230 nan 0.000 0.431 534 L N -1.233 119.965 121.223 -0.042 0.000 2.046 534 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 534 L C 2.488 179.265 176.870 -0.154 0.000 1.077 534 L CA 1.003 55.810 54.840 -0.056 0.000 0.747 534 L CB -0.548 41.512 42.059 0.002 0.000 0.896 534 L HN 0.152 nan 8.230 nan 0.000 0.432 535 K N 0.122 120.400 120.400 -0.204 0.000 2.209 535 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 535 K C 1.698 178.071 176.600 -0.378 0.000 1.048 535 K CA 0.940 57.088 56.287 -0.232 0.000 0.940 535 K CB -0.181 32.208 32.500 -0.185 0.000 0.729 535 K HN 0.256 nan 8.250 nan 0.000 0.451 536 N N -0.803 117.493 118.700 -0.673 0.000 2.353 536 N HA 0.029 4.769 4.740 -0.000 0.000 0.185 536 N C 0.418 175.497 175.510 -0.718 0.000 1.098 536 N CA 0.966 53.448 53.050 -0.947 0.000 0.872 536 N CB 1.019 38.299 38.487 -2.012 0.000 0.970 536 N HN 0.299 nan 8.380 nan 0.000 0.467 537 G N 0.485 109.033 108.800 -0.419 0.000 2.132 537 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.228 537 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.228 537 G C -0.580 174.366 174.900 0.077 0.000 1.000 537 G CA -0.396 44.627 45.100 -0.128 0.000 0.693 537 G HN 0.157 nan 8.290 nan 0.000 0.515 538 W N -0.024 121.274 121.300 -0.003 0.000 2.315 538 W HA 0.603 5.263 4.660 0.000 0.000 0.316 538 W C 0.431 176.975 176.519 0.042 0.000 1.211 538 W CA -1.532 55.828 57.345 0.025 0.000 1.201 538 W CB 0.975 30.431 29.460 -0.006 0.000 1.184 538 W HN 0.077 nan 8.180 nan 0.000 0.544 539 V N 6.572 126.664 119.914 0.298 0.000 2.405 539 V HA 0.120 4.240 4.120 -0.000 0.000 0.264 539 V C -1.454 174.719 176.094 0.132 0.000 1.048 539 V CA -1.617 60.764 62.300 0.134 0.000 0.966 539 V CB 0.297 32.103 31.823 -0.027 0.000 1.015 539 V HN 0.235 nan 8.190 nan 0.000 0.477 540 P HA 0.299 nan 4.420 nan 0.000 0.274 540 P C -0.616 176.722 177.300 0.064 0.000 1.231 540 P CA -0.231 62.918 63.100 0.082 0.000 0.790 540 P CB 1.525 33.280 31.700 0.091 0.000 0.951 541 C N 3.153 122.495 119.300 0.070 0.000 3.171 541 C HA 0.583 5.043 4.460 -0.000 0.000 0.336 541 C C -1.516 173.537 174.990 0.104 0.000 1.198 541 C CA -0.461 58.631 59.018 0.122 0.000 1.319 541 C CB 0.697 28.585 27.740 0.248 0.000 1.682 541 C HN 0.412 nan 8.230 nan 0.000 0.497 542 L N 4.013 125.346 121.223 0.184 0.000 2.325 542 L HA 0.703 5.043 4.340 -0.000 0.000 0.278 542 L C 0.026 177.096 176.870 0.333 0.000 1.023 542 L CA 0.345 55.301 54.840 0.194 0.000 0.811 542 L CB 1.630 43.788 42.059 0.165 0.000 1.249 542 L HN 0.677 nan 8.230 nan 0.000 0.431 543 E N 2.340 122.742 120.200 0.336 0.000 2.317 543 E HA 0.662 5.012 4.350 -0.000 0.000 0.270 543 E C -1.555 175.406 176.600 0.602 0.000 0.885 543 E CA -0.652 56.035 56.400 0.477 0.000 0.760 543 E CB 2.785 32.725 29.700 0.400 0.000 1.227 543 E HN 0.340 nan 8.360 nan 0.000 0.434 544 F N -0.415 119.684 119.950 0.250 0.000 2.626 544 F HA 0.801 5.328 4.527 0.000 0.000 0.311 544 F C -1.077 174.544 175.800 -0.298 0.000 1.088 544 F CA -1.182 56.819 58.000 0.002 0.000 0.949 544 F CB 1.689 40.675 39.000 -0.023 0.000 1.322 544 F HN 0.310 nan 8.300 nan 0.000 0.461 545 E N -0.259 119.548 120.200 -0.656 0.000 2.321 545 E HA 0.447 4.797 4.350 -0.000 0.000 0.278 545 E C -0.497 175.921 176.600 -0.304 0.000 0.902 545 E CA -0.087 55.808 56.400 -0.841 0.000 0.758 545 E CB 2.023 30.618 29.700 -1.841 0.000 1.213 545 E HN 0.805 nan 8.360 nan 0.000 0.426 546 T N 0.333 114.763 114.554 -0.206 0.000 3.000 546 T HA 0.259 4.609 4.350 -0.000 0.000 0.248 546 T C 0.801 175.519 174.700 0.029 0.000 1.034 546 T CA 0.404 62.479 62.100 -0.040 0.000 1.060 546 T CB 0.082 68.926 68.868 -0.040 0.000 0.983 546 T HN 0.406 nan 8.240 nan 0.000 0.482 547 E N 0.704 120.868 120.200 -0.060 0.000 2.110 547 E HA 0.134 4.484 4.350 -0.000 0.000 0.194 547 E C -0.096 176.356 176.600 -0.247 0.000 0.944 547 E CA 0.227 56.533 56.400 -0.156 0.000 0.899 547 E CB 0.142 29.680 29.700 -0.271 0.000 0.907 547 E HN 0.556 nan 8.360 nan 0.000 0.473 548 H N -0.075 118.940 119.070 -0.092 0.000 2.787 548 H HA 0.248 4.804 4.556 -0.000 0.000 0.275 548 H C 0.762 175.880 175.328 -0.349 0.000 1.183 548 H CA -0.236 55.729 56.048 -0.138 0.000 1.290 548 H CB 1.241 30.992 29.762 -0.019 0.000 1.438 548 H HN 0.288 nan 8.280 nan 0.000 0.487 549 G N 2.577 110.893 108.800 -0.808 0.000 2.744 549 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.211 549 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.211 549 G C -0.179 173.893 174.900 -1.379 0.000 1.143 549 G CA 0.262 44.319 45.100 -1.739 0.000 0.788 549 G HN 0.308 nan 8.290 nan 0.000 0.534 550 F N -1.014 118.882 119.950 -0.091 0.000 2.613 550 F HA 0.497 5.024 4.527 -0.000 0.000 0.314 550 F C 0.200 176.081 175.800 0.136 0.000 1.075 550 F CA -1.736 56.256 58.000 -0.014 0.000 0.945 550 F CB 1.372 40.334 39.000 -0.064 0.000 1.310 550 F HN -0.043 nan 8.300 nan 0.000 0.467 551 V N 0.567 120.619 119.914 0.229 0.000 2.963 551 V HA 0.472 4.592 4.120 -0.000 0.000 0.306 551 V C -0.995 175.280 176.094 0.302 0.000 1.077 551 V CA -0.261 62.138 62.300 0.165 0.000 1.124 551 V CB 0.299 32.087 31.823 -0.058 0.000 0.987 551 V HN 0.819 nan 8.190 nan 0.000 0.487 552 Y N 1.143 121.488 120.300 0.074 0.000 2.728 552 Y HA 0.841 5.391 4.550 -0.000 0.000 0.330 552 Y C -0.462 175.507 175.900 0.115 0.000 1.234 552 Y CA -2.123 56.029 58.100 0.086 0.000 1.070 552 Y CB 1.551 40.034 38.460 0.039 0.000 1.300 552 Y HN 0.579 nan 8.280 nan 0.000 0.467 553 R N 0.971 121.545 120.500 0.122 0.000 2.607 553 R HA 0.231 4.571 4.340 -0.000 0.000 0.278 553 R C -0.190 176.177 176.300 0.111 0.000 1.637 553 R CA -0.350 55.781 56.100 0.052 0.000 1.325 553 R CB 1.591 31.939 30.300 0.080 0.000 1.211 553 R HN 0.979 nan 8.270 nan 0.000 0.565 554 E N 1.629 121.893 120.200 0.107 0.000 2.206 554 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 554 E C 0.727 177.370 176.600 0.072 0.000 0.935 554 E CA 0.325 56.816 56.400 0.152 0.000 0.875 554 E CB 0.485 30.352 29.700 0.279 0.000 0.841 554 E HN 0.384 nan 8.360 nan 0.000 0.477 555 N N 0.656 119.388 118.700 0.055 0.000 2.415 555 N HA 0.003 4.743 4.740 -0.000 0.000 0.176 555 N C -0.087 175.286 175.510 -0.228 0.000 1.042 555 N CA 0.517 53.541 53.050 -0.044 0.000 0.902 555 N CB 0.335 38.823 38.487 0.002 0.000 0.986 555 N HN 0.081 nan 8.380 nan 0.000 0.447 556 N N -0.600 117.924 118.700 -0.293 0.000 3.043 556 N HA 0.154 4.894 4.740 -0.000 0.000 0.243 556 N C -1.365 174.026 175.510 -0.198 0.000 1.347 556 N CA -0.373 52.423 53.050 -0.423 0.000 0.896 556 N CB 1.266 39.151 38.487 -1.002 0.000 1.501 556 N HN -0.288 nan 8.380 nan 0.000 0.504 557 K N 0.217 120.524 120.400 -0.154 0.000 2.619 557 K HA 0.219 4.539 4.320 -0.000 0.000 0.201 557 K C -0.329 176.208 176.600 -0.106 0.000 1.090 557 K CA -0.324 55.908 56.287 -0.092 0.000 1.063 557 K CB 0.660 33.127 32.500 -0.055 0.000 0.810 557 K HN 0.589 nan 8.250 nan 0.000 0.506 558 S N 1.127 116.755 115.700 -0.120 0.000 2.600 558 S HA 0.294 4.764 4.470 -0.000 0.000 0.265 558 S C -2.507 172.036 174.600 -0.093 0.000 1.325 558 S CA -1.154 56.991 58.200 -0.092 0.000 1.002 558 S CB 0.334 63.480 63.200 -0.090 0.000 0.921 558 S HN -0.135 nan 8.310 nan 0.000 0.554 559 P HA 0.254 nan 4.420 nan 0.000 0.261 559 P C 1.011 178.268 177.300 -0.073 0.000 1.183 559 P CA 1.367 64.425 63.100 -0.070 0.000 0.761 559 P CB 0.049 31.730 31.700 -0.031 0.000 0.785 560 G N 1.844 110.571 108.800 -0.121 0.000 2.199 560 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 560 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 560 G C -0.231 174.562 174.900 -0.178 0.000 0.982 560 G CA -0.294 44.770 45.100 -0.061 0.000 0.632 560 G HN 0.555 nan 8.290 nan 0.000 0.529 561 Y N 0.881 120.909 120.300 -0.454 0.000 2.326 561 Y HA 0.665 5.215 4.550 0.000 0.000 0.337 561 Y C -0.373 175.096 175.900 -0.717 0.000 1.023 561 Y CA -1.126 56.731 58.100 -0.405 0.000 1.143 561 Y CB 0.693 38.999 38.460 -0.257 0.000 1.183 561 Y HN 0.169 nan 8.280 nan 0.000 0.485 562 Y N 3.260 123.158 120.300 -0.669 0.000 2.513 562 Y HA 0.300 4.850 4.550 0.000 0.000 0.340 562 Y C -0.534 174.946 175.900 -0.700 0.000 1.055 562 Y CA -1.411 56.413 58.100 -0.460 0.000 1.020 562 Y CB 1.484 39.765 38.460 -0.298 0.000 1.301 562 Y HN 0.513 nan 8.280 nan 0.000 0.453 563 D N 0.389 120.505 120.400 -0.474 0.000 2.340 563 D HA 0.439 5.079 4.640 -0.000 0.000 0.251 563 D C 0.901 176.866 176.300 -0.558 0.000 1.080 563 D CA 0.835 54.451 54.000 -0.639 0.000 0.971 563 D CB 1.737 41.891 40.800 -1.077 0.000 1.137 563 D HN 0.895 nan 8.370 nan 0.000 0.475 564 G N 0.713 109.362 108.800 -0.251 0.000 2.159 564 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.256 564 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.256 564 G C 1.083 175.997 174.900 0.024 0.000 0.977 564 G CA 0.327 45.474 45.100 0.079 0.000 0.652 564 G HN 0.491 nan 8.290 nan 0.000 0.531 565 R N -1.315 119.102 120.500 -0.139 0.000 2.080 565 R HA 0.150 4.490 4.340 -0.000 0.000 0.222 565 R C 0.522 176.668 176.300 -0.256 0.000 1.107 565 R CA 0.668 56.598 56.100 -0.284 0.000 0.980 565 R CB 0.024 30.073 30.300 -0.418 0.000 0.879 565 R HN 0.392 nan 8.270 nan 0.000 0.439 566 Y N -0.257 120.024 120.300 -0.033 0.000 2.377 566 Y HA 0.003 4.553 4.550 -0.000 0.000 0.330 566 Y C 0.243 176.290 175.900 0.246 0.000 1.108 566 Y CA -0.438 57.685 58.100 0.038 0.000 1.308 566 Y CB 0.365 38.847 38.460 0.036 0.000 1.216 566 Y HN -0.027 nan 8.280 nan 0.000 0.518 567 W N 0.588 121.959 121.300 0.119 0.000 2.804 567 W HA 0.442 5.102 4.660 -0.000 0.000 0.352 567 W C -0.091 176.394 176.519 -0.056 0.000 1.153 567 W CA -1.494 55.845 57.345 -0.009 0.000 1.119 567 W CB 0.951 30.393 29.460 -0.030 0.000 1.448 567 W HN 0.282 nan 8.180 nan 0.000 0.600 568 T N 1.807 116.335 114.554 -0.042 0.000 2.806 568 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 568 T C -0.017 174.679 174.700 -0.007 0.000 0.966 568 T CA -0.626 61.369 62.100 -0.176 0.000 1.060 568 T CB 0.212 68.808 68.868 -0.453 0.000 0.927 568 T HN 0.396 nan 8.240 nan 0.000 0.485 569 M N 5.993 125.677 119.600 0.140 0.000 2.238 569 M HA 0.203 4.683 4.480 -0.000 0.000 0.350 569 M C -0.389 176.180 176.300 0.449 0.000 1.321 569 M CA -0.515 54.953 55.300 0.280 0.000 1.097 569 M CB 0.353 33.061 32.600 0.180 0.000 1.713 569 M HN 0.779 nan 8.290 nan 0.000 0.455 570 W N 8.705 130.211 121.300 0.344 0.000 2.357 570 W HA 0.219 4.879 4.660 -0.000 0.000 0.317 570 W C -0.180 176.423 176.519 0.139 0.000 1.101 570 W CA -0.218 57.280 57.345 0.254 0.000 1.380 570 W CB 0.399 29.928 29.460 0.115 0.000 1.266 570 W HN 0.916 nan 8.180 nan 0.000 0.419 571 K N 1.708 121.924 120.400 -0.307 0.000 1.979 571 K HA -0.299 4.021 4.320 -0.000 0.000 0.143 571 K C -0.431 176.158 176.600 -0.019 0.000 1.185 571 K CA 1.433 57.584 56.287 -0.226 0.000 0.336 571 K CB -1.413 30.928 32.500 -0.266 0.000 0.680 571 K HN 0.504 nan 8.250 nan 0.000 0.783 572 L N 0.777 122.019 121.223 0.033 0.000 2.359 572 L HA 0.488 4.828 4.340 -0.000 0.000 0.256 572 L C -2.507 174.395 176.870 0.054 0.000 1.026 572 L CA -2.233 52.647 54.840 0.066 0.000 0.828 572 L CB 1.952 44.063 42.059 0.086 0.000 1.406 572 L HN 0.304 nan 8.230 nan 0.000 0.413 573 P HA 0.133 nan 4.420 nan 0.000 0.266 573 P C -0.614 176.511 177.300 -0.291 0.000 1.195 573 P CA 0.222 63.193 63.100 -0.214 0.000 0.768 573 P CB 0.353 31.719 31.700 -0.557 0.000 0.838 574 M N 3.225 122.713 119.600 -0.186 0.000 3.422 574 M HA 0.197 4.677 4.480 -0.000 0.000 0.248 574 M C -0.411 175.846 176.300 -0.072 0.000 1.433 574 M CA -0.171 55.090 55.300 -0.065 0.000 1.592 574 M CB -0.819 31.797 32.600 0.027 0.000 1.078 574 M HN 0.215 nan 8.290 nan 0.000 0.578 575 F N 0.518 120.518 119.950 0.083 0.000 2.553 575 F HA 0.266 4.793 4.527 -0.000 0.000 0.356 575 F C 1.706 177.542 175.800 0.060 0.000 1.142 575 F CA 1.117 59.159 58.000 0.070 0.000 1.322 575 F CB 0.175 39.203 39.000 0.048 0.000 1.126 575 F HN 0.748 nan 8.300 nan 0.000 0.599 576 G N 0.486 109.435 108.800 0.249 0.000 2.196 576 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.268 576 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.268 576 G C 0.363 175.327 174.900 0.107 0.000 0.975 576 G CA 0.016 45.206 45.100 0.150 0.000 0.648 576 G HN 0.975 nan 8.290 nan 0.000 0.538 577 C N 2.004 121.365 119.300 0.102 0.000 2.633 577 C HA 0.579 5.039 4.460 -0.000 0.000 0.415 577 C C 2.104 177.133 174.990 0.063 0.000 1.393 577 C CA 1.357 60.420 59.018 0.077 0.000 1.700 577 C CB -0.098 27.685 27.740 0.071 0.000 2.541 577 C HN 0.837 nan 8.230 nan 0.000 0.603 578 T N 0.264 114.849 114.554 0.052 0.000 2.959 578 T HA 0.169 4.519 4.350 -0.000 0.000 0.254 578 T C -0.090 174.632 174.700 0.036 0.000 1.003 578 T CA 0.112 62.236 62.100 0.040 0.000 0.950 578 T CB -0.104 68.784 68.868 0.034 0.000 1.090 578 T HN 0.714 nan 8.240 nan 0.000 0.503 579 D N 1.063 121.488 120.400 0.041 0.000 2.303 579 D HA 0.656 5.296 4.640 -0.000 0.000 0.236 579 D C 1.076 177.404 176.300 0.047 0.000 1.068 579 D CA -0.396 53.627 54.000 0.039 0.000 0.830 579 D CB 1.584 42.405 40.800 0.036 0.000 1.109 579 D HN 0.123 nan 8.370 nan 0.000 0.496 580 A N 2.829 125.678 122.820 0.049 0.000 2.172 580 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 580 A C 1.826 179.444 177.584 0.057 0.000 1.154 580 A CA 1.156 53.230 52.037 0.061 0.000 0.701 580 A CB -0.337 18.703 19.000 0.066 0.000 0.789 580 A HN 0.638 nan 8.150 nan 0.000 0.465 581 T N -0.073 114.508 114.554 0.045 0.000 2.985 581 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 581 T C 1.922 176.645 174.700 0.038 0.000 1.076 581 T CA 1.384 63.507 62.100 0.038 0.000 1.135 581 T CB -0.151 68.735 68.868 0.030 0.000 0.890 581 T HN 0.650 nan 8.240 nan 0.000 0.480 582 Q N 0.525 120.351 119.800 0.044 0.000 2.084 582 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 582 Q C 2.521 178.553 176.000 0.053 0.000 0.978 582 Q CA 1.155 56.987 55.803 0.048 0.000 0.844 582 Q CB -0.425 28.346 28.738 0.054 0.000 0.898 582 Q HN 0.359 nan 8.270 nan 0.000 0.426 583 V N 1.040 120.989 119.914 0.057 0.000 2.307 583 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 583 V C 2.158 178.273 176.094 0.034 0.000 1.045 583 V CA 1.197 63.532 62.300 0.058 0.000 1.024 583 V CB -0.499 31.368 31.823 0.074 0.000 0.651 583 V HN 0.416 nan 8.190 nan 0.000 0.449 584 L N 0.283 121.528 121.223 0.037 0.000 2.131 584 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 584 L C 2.572 179.435 176.870 -0.012 0.000 1.092 584 L CA 2.324 57.175 54.840 0.019 0.000 0.759 584 L CB -1.225 40.853 42.059 0.032 0.000 0.903 584 L HN 0.399 nan 8.230 nan 0.000 0.435 585 A N -0.692 122.128 122.820 0.000 0.000 1.898 585 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 585 A C 2.015 179.580 177.584 -0.032 0.000 1.181 585 A CA 1.164 53.195 52.037 -0.009 0.000 0.620 585 A CB -0.296 18.713 19.000 0.015 0.000 0.819 585 A HN 0.405 nan 8.150 nan 0.000 0.442 586 E N 0.018 120.209 120.200 -0.016 0.000 2.153 586 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 586 E C 2.152 178.582 176.600 -0.282 0.000 0.988 586 E CA 1.258 57.632 56.400 -0.044 0.000 0.811 586 E CB -0.502 29.241 29.700 0.072 0.000 0.746 586 E HN 0.429 nan 8.360 nan 0.000 0.466 587 V N 2.004 121.782 119.914 -0.227 0.000 2.427 587 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 587 V C 2.222 178.116 176.094 -0.334 0.000 1.051 587 V CA 1.525 63.650 62.300 -0.293 0.000 1.048 587 V CB -0.384 31.349 31.823 -0.150 0.000 0.666 587 V HN 0.146 nan 8.190 nan 0.000 0.456 588 E N 0.154 120.216 120.200 -0.230 0.000 2.072 588 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 588 E C 2.171 178.621 176.600 -0.252 0.000 0.985 588 E CA 1.311 57.581 56.400 -0.217 0.000 0.801 588 E CB -0.187 29.438 29.700 -0.125 0.000 0.750 588 E HN 0.749 nan 8.360 nan 0.000 0.452 589 E N 0.588 120.654 120.200 -0.223 0.000 2.072 589 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 589 E C 1.985 178.370 176.600 -0.358 0.000 0.985 589 E CA 0.903 57.201 56.400 -0.170 0.000 0.801 589 E CB 0.028 29.735 29.700 0.011 0.000 0.750 589 E HN 0.173 nan 8.360 nan 0.000 0.452 590 A N 2.135 124.482 122.820 -0.788 0.000 1.877 590 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 590 A C 2.056 179.245 177.584 -0.659 0.000 1.186 590 A CA 1.983 53.247 52.037 -1.289 0.000 0.620 590 A CB -0.538 17.444 19.000 -1.696 0.000 0.822 590 A HN 0.346 nan 8.150 nan 0.000 0.443 591 K N -0.316 119.725 120.400 -0.598 0.000 2.365 591 K HA -0.016 4.304 4.320 -0.000 0.000 0.199 591 K C 1.815 178.166 176.600 -0.415 0.000 1.045 591 K CA 1.375 57.288 56.287 -0.624 0.000 0.962 591 K CB -0.107 31.710 32.500 -1.138 0.000 0.759 591 K HN 0.407 nan 8.250 nan 0.000 0.469 592 K N 0.921 121.121 120.400 -0.335 0.000 2.076 592 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 592 K C 2.100 178.566 176.600 -0.223 0.000 1.051 592 K CA 1.007 57.156 56.287 -0.230 0.000 0.949 592 K CB -0.073 32.321 32.500 -0.176 0.000 0.726 592 K HN 0.246 nan 8.250 nan 0.000 0.443 593 A N -0.125 122.538 122.820 -0.263 0.000 1.930 593 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 593 A C 0.090 177.277 177.584 -0.661 0.000 1.176 593 A CA 0.804 52.594 52.037 -0.412 0.000 0.632 593 A CB -0.021 18.782 19.000 -0.328 0.000 0.819 593 A HN 0.331 nan 8.150 nan 0.000 0.445 594 Y N -0.619 119.604 120.300 -0.129 0.000 2.662 594 Y HA 0.296 4.846 4.550 -0.000 0.000 0.358 594 Y C -1.913 173.925 175.900 -0.103 0.000 1.041 594 Y CA -2.256 55.801 58.100 -0.072 0.000 1.184 594 Y CB 1.048 39.507 38.460 -0.003 0.000 1.114 594 Y HN 0.189 nan 8.280 nan 0.000 0.650 595 P HA -0.178 nan 4.420 nan 0.000 0.220 595 P C 0.311 177.685 177.300 0.124 0.000 1.148 595 P CA 1.292 64.401 63.100 0.016 0.000 0.803 595 P CB 0.417 32.108 31.700 -0.016 0.000 0.782 596 Q N -0.352 119.477 119.800 0.048 0.000 2.322 596 Q HA 0.436 4.776 4.340 -0.000 0.000 0.203 596 Q C 0.626 176.507 176.000 -0.197 0.000 0.923 596 Q CA -0.239 55.522 55.803 -0.071 0.000 0.949 596 Q CB -0.599 28.110 28.738 -0.049 0.000 1.039 596 Q HN 0.127 nan 8.270 nan 0.000 0.496 597 A N 0.130 122.920 122.820 -0.050 0.000 2.320 597 A HA 0.626 4.946 4.320 -0.000 0.000 0.334 597 A C -0.971 176.536 177.584 -0.129 0.000 1.147 597 A CA -0.718 51.272 52.037 -0.079 0.000 0.820 597 A CB 0.815 19.906 19.000 0.151 0.000 1.218 597 A HN 0.373 nan 8.150 nan 0.000 0.482 598 W N 1.331 122.487 121.300 -0.241 0.000 2.365 598 W HA 0.534 5.194 4.660 -0.000 0.000 0.316 598 W C -0.707 175.745 176.519 -0.112 0.000 1.164 598 W CA -0.072 57.106 57.345 -0.278 0.000 1.204 598 W CB 1.148 30.320 29.460 -0.480 0.000 1.213 598 W HN 0.381 nan 8.180 nan 0.000 0.539 599 I N 3.712 124.451 120.570 0.281 0.000 2.545 599 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 599 I C -0.109 176.160 176.117 0.254 0.000 1.040 599 I CA -1.039 60.422 61.300 0.269 0.000 1.068 599 I CB 2.260 40.333 38.000 0.122 0.000 1.251 599 I HN 0.339 nan 8.210 nan 0.000 0.424 600 R N 5.863 126.518 120.500 0.258 0.000 2.795 600 R HA 0.786 5.126 4.340 -0.000 0.000 0.275 600 R C -1.740 174.488 176.300 -0.119 0.000 0.981 600 R CA -0.871 55.249 56.100 0.033 0.000 0.917 600 R CB 2.038 32.350 30.300 0.021 0.000 1.202 600 R HN 0.476 nan 8.270 nan 0.000 0.469 601 I N 3.765 124.075 120.570 -0.434 0.000 2.354 601 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 601 I C 0.195 176.051 176.117 -0.434 0.000 0.989 601 I CA -1.096 59.937 61.300 -0.445 0.000 1.188 601 I CB 1.590 39.202 38.000 -0.647 0.000 1.342 601 I HN 0.603 nan 8.210 nan 0.000 0.457 602 I N 2.222 122.647 120.570 -0.241 0.000 2.797 602 I HA 0.959 5.129 4.170 -0.000 0.000 0.307 602 I C -0.097 175.858 176.117 -0.269 0.000 1.033 602 I CA -0.665 60.465 61.300 -0.284 0.000 1.071 602 I CB 2.159 39.939 38.000 -0.368 0.000 1.255 602 I HN 0.539 nan 8.210 nan 0.000 0.445 603 G N 3.073 111.662 108.800 -0.352 0.000 2.542 603 G HA2 0.711 4.671 3.960 -0.000 0.000 0.311 603 G HA3 0.711 4.671 3.960 -0.000 0.000 0.311 603 G C -1.745 172.844 174.900 -0.517 0.000 1.298 603 G CA -0.475 44.480 45.100 -0.242 0.000 0.973 603 G HN 0.452 nan 8.290 nan 0.000 0.487 604 F N 0.669 120.575 119.950 -0.074 0.000 2.495 604 F HA 0.411 4.938 4.527 -0.000 0.000 0.327 604 F C -0.062 175.671 175.800 -0.111 0.000 1.103 604 F CA -0.841 57.094 58.000 -0.108 0.000 0.949 604 F CB 2.556 41.535 39.000 -0.036 0.000 1.142 604 F HN 0.303 nan 8.300 nan 0.000 0.457 605 D N 1.824 122.219 120.400 -0.008 0.000 2.168 605 D HA 0.186 4.826 4.640 -0.000 0.000 0.246 605 D C 0.506 176.893 176.300 0.144 0.000 1.050 605 D CA -0.418 53.590 54.000 0.013 0.000 0.857 605 D CB 1.009 41.740 40.800 -0.116 0.000 1.169 605 D HN 0.517 nan 8.370 nan 0.000 0.453 606 N N 2.488 121.295 118.700 0.177 0.000 2.409 606 N HA -0.105 4.635 4.740 -0.000 0.000 0.174 606 N C 1.775 177.343 175.510 0.096 0.000 1.037 606 N CA 0.852 53.981 53.050 0.132 0.000 0.898 606 N CB -0.571 37.997 38.487 0.135 0.000 1.010 606 N HN 0.325 nan 8.380 nan 0.000 0.445 607 V N -2.174 117.802 119.914 0.103 0.000 3.078 607 V HA 0.162 4.282 4.120 -0.000 0.000 0.265 607 V C 1.438 177.571 176.094 0.065 0.000 1.122 607 V CA 1.098 63.446 62.300 0.080 0.000 1.141 607 V CB -0.776 31.101 31.823 0.091 0.000 0.735 607 V HN 0.139 nan 8.190 nan 0.000 0.498 608 R N -0.554 119.986 120.500 0.067 0.000 2.518 608 R HA 0.226 4.566 4.340 -0.000 0.000 0.419 608 R C 0.883 177.213 176.300 0.050 0.000 0.902 608 R CA 0.469 56.598 56.100 0.049 0.000 1.146 608 R CB 0.210 30.532 30.300 0.035 0.000 1.652 608 R HN 0.514 nan 8.270 nan 0.000 0.555 609 Q N -0.142 119.697 119.800 0.065 0.000 2.450 609 Q HA -0.189 4.151 4.340 -0.000 0.000 0.255 609 Q C -1.085 174.973 176.000 0.097 0.000 1.003 609 Q CA 1.434 57.278 55.803 0.067 0.000 1.097 609 Q CB -1.301 27.465 28.738 0.045 0.000 1.544 609 Q HN 0.261 nan 8.270 nan 0.000 0.531 610 V N -3.151 116.822 119.914 0.098 0.000 2.962 610 V HA 0.681 4.801 4.120 -0.000 0.000 0.313 610 V C -0.201 175.914 176.094 0.034 0.000 1.099 610 V CA -0.584 61.764 62.300 0.081 0.000 0.971 610 V CB 1.937 33.755 31.823 -0.007 0.000 1.028 610 V HN 0.292 nan 8.190 nan 0.000 0.430 611 Q N 1.466 121.275 119.800 0.014 0.000 2.293 611 Q HA 0.486 4.826 4.340 -0.000 0.000 0.251 611 Q C 0.245 176.064 176.000 -0.301 0.000 0.930 611 Q CA 0.034 55.696 55.803 -0.235 0.000 0.893 611 Q CB 1.375 29.940 28.738 -0.287 0.000 1.215 611 Q HN 1.221 nan 8.270 nan 0.000 0.425 612 C N 3.218 122.244 119.300 -0.456 0.000 3.596 612 C HA 0.633 5.093 4.460 -0.000 0.000 0.268 612 C C -0.505 174.231 174.990 -0.423 0.000 1.912 612 C CA -0.757 57.969 59.018 -0.486 0.000 1.721 612 C CB -0.337 26.941 27.740 -0.770 0.000 3.328 612 C HN 0.610 nan 8.230 nan 0.000 0.500 613 I N 1.242 121.632 120.570 -0.300 0.000 2.787 613 I HA 0.596 4.766 4.170 -0.000 0.000 0.294 613 I C -1.045 175.018 176.117 -0.090 0.000 1.365 613 I CA 0.374 61.628 61.300 -0.077 0.000 1.029 613 I CB 2.166 40.211 38.000 0.075 0.000 1.313 613 I HN 0.244 nan 8.210 nan 0.000 0.431 614 S N 6.643 122.370 115.700 0.046 0.000 2.333 614 S HA 0.568 5.038 4.470 -0.000 0.000 0.250 614 S C -1.523 173.140 174.600 0.104 0.000 0.959 614 S CA -0.508 57.662 58.200 -0.050 0.000 1.037 614 S CB 0.100 63.210 63.200 -0.149 0.000 1.215 614 S HN 0.451 nan 8.310 nan 0.000 0.410 615 F N 2.641 122.584 119.950 -0.012 0.000 2.591 615 F HA 0.781 5.308 4.527 0.000 0.000 0.309 615 F C -0.805 175.026 175.800 0.051 0.000 1.098 615 F CA -1.448 56.570 58.000 0.029 0.000 0.937 615 F CB 0.526 39.553 39.000 0.046 0.000 1.250 615 F HN 0.323 nan 8.300 nan 0.000 0.447 616 I N 2.982 123.660 120.570 0.180 0.000 2.648 616 I HA 0.443 4.613 4.170 -0.000 0.000 0.284 616 I C 0.693 176.899 176.117 0.148 0.000 1.153 616 I CA 0.471 61.833 61.300 0.103 0.000 1.426 616 I CB 1.269 39.308 38.000 0.065 0.000 1.381 616 I HN 0.895 nan 8.210 nan 0.000 0.571 617 A N 6.471 129.341 122.820 0.083 0.000 2.127 617 A HA 0.218 4.538 4.320 -0.000 0.000 0.204 617 A C -0.149 177.537 177.584 0.171 0.000 1.243 617 A CA 0.222 52.334 52.037 0.126 0.000 0.887 617 A CB 0.060 19.084 19.000 0.041 0.000 0.933 617 A HN 0.678 nan 8.150 nan 0.000 0.479 618 Y N 0.061 120.352 120.300 -0.014 0.000 2.482 618 Y HA 0.560 5.110 4.550 -0.000 0.000 0.334 618 Y C -1.516 174.332 175.900 -0.087 0.000 1.091 618 Y CA -1.042 57.028 58.100 -0.051 0.000 1.027 618 Y CB 1.211 39.620 38.460 -0.084 0.000 1.306 618 Y HN 0.008 nan 8.280 nan 0.000 0.446 619 K N 7.371 127.238 120.400 -0.887 0.000 2.371 619 K HA 0.502 4.822 4.320 -0.000 0.000 0.251 619 K C -2.803 173.135 176.600 -1.103 0.000 0.934 619 K CA -2.059 53.752 56.287 -0.792 0.000 0.798 619 K CB 2.228 34.523 32.500 -0.342 0.000 1.204 619 K HN 0.373 nan 8.250 nan 0.000 0.427 620 P HA -0.003 nan 4.420 nan 0.000 0.273 620 P C -0.554 176.602 177.300 -0.240 0.000 1.250 620 P CA -0.284 62.458 63.100 -0.597 0.000 0.793 620 P CB 0.528 31.806 31.700 -0.703 0.000 1.011 621 E N -0.011 120.118 120.200 -0.119 0.000 2.529 621 E HA 0.241 4.591 4.350 -0.000 0.000 0.259 621 E C 1.125 177.714 176.600 -0.018 0.000 0.966 621 E CA 1.671 58.041 56.400 -0.050 0.000 0.937 621 E CB -0.911 28.768 29.700 -0.035 0.000 0.923 621 E HN 0.760 nan 8.360 nan 0.000 0.468 622 G N 2.746 111.510 108.800 -0.060 0.000 2.182 622 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 622 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 622 G C -0.632 174.091 174.900 -0.295 0.000 1.042 622 G CA 0.424 45.425 45.100 -0.166 0.000 0.775 622 G HN 0.405 nan 8.290 nan 0.000 0.501 623 Y N 0.000 120.313 120.300 0.022 0.000 2.660 623 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 623 Y CA 0.000 58.192 58.100 0.154 0.000 1.940 623 Y CB 0.000 38.609 38.460 0.249 0.000 1.050 623 Y HN 0.000 nan 8.280 nan 0.000 0.758