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 2b1x_1_D DATA FIRST_RESID 513 DATA SEQUENCE RVSDTTVREI TEWLYMEAEL LDAGKYREWL ALVTEDLSYV VPIRVTRERE DATA SEQUENCE AVTDVVEGMT HMDDDADSME MRVLRLETEY AWAEDPPSRS RHFVTNVRVA DATA SEQUENCE TGDSEDEFKV TSNLLLYRTR GDVATYDVLS GERTDVLRRA GDSFLMAKRV DATA SEQUENCE VLLDQTTIMT HNLALIM 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 513 R HA 0.000 nan 4.340 nan 0.000 0.208 513 R C 0.000 176.326 176.300 0.043 0.000 0.893 513 R CA 0.000 56.117 56.100 0.028 0.000 0.921 513 R CB 0.000 30.311 30.300 0.018 0.000 0.687 514 V N -0.963 118.977 119.914 0.044 0.000 3.686 514 V HA 0.169 4.289 4.120 0.000 0.000 0.526 514 V C 0.695 176.830 176.094 0.068 0.000 0.682 514 V CA 1.597 63.923 62.300 0.045 0.000 2.084 514 V CB -1.577 30.267 31.823 0.035 0.000 2.493 514 V HN 2.420 nan 8.190 nan 0.000 0.515 515 S N -0.610 115.118 115.700 0.047 0.000 6.075 515 S HA 0.494 4.964 4.470 0.000 0.000 0.116 515 S C 0.603 175.211 174.600 0.012 0.000 1.284 515 S CA 1.436 59.661 58.200 0.043 0.000 1.186 515 S CB 0.577 63.782 63.200 0.009 0.000 1.959 515 S HN 2.491 nan 8.310 nan 0.000 0.634 516 D N -0.335 120.057 120.400 -0.014 0.000 3.642 516 D HA -0.172 4.468 4.640 0.000 0.000 0.218 516 D C 1.101 177.389 176.300 -0.020 0.000 0.849 516 D CA 1.960 55.952 54.000 -0.013 0.000 2.163 516 D CB -1.756 39.045 40.800 0.002 0.000 1.205 516 D HN 0.399 nan 8.370 nan 0.000 0.538 517 T N 0.518 115.066 114.554 -0.011 0.000 2.833 517 T HA -0.069 4.281 4.350 0.000 0.000 0.269 517 T C 1.646 176.331 174.700 -0.026 0.000 1.054 517 T CA 2.470 64.565 62.100 -0.009 0.000 1.135 517 T CB -0.349 68.521 68.868 0.004 0.000 0.869 517 T HN 0.379 nan 8.240 nan 0.000 0.466 518 T N 1.501 116.023 114.554 -0.053 0.000 2.777 518 T HA -0.043 4.307 4.350 0.000 0.000 0.266 518 T C 2.136 176.709 174.700 -0.213 0.000 1.040 518 T CA 0.738 62.757 62.100 -0.134 0.000 1.141 518 T CB -0.439 68.300 68.868 -0.214 0.000 0.868 518 T HN 0.161 nan 8.240 nan 0.000 0.444 519 V N 1.590 121.407 119.914 -0.161 0.000 2.287 519 V HA -0.218 3.902 4.120 0.000 0.000 0.248 519 V C 2.685 178.697 176.094 -0.136 0.000 1.053 519 V CA 1.778 63.986 62.300 -0.154 0.000 1.027 519 V CB -0.592 31.178 31.823 -0.088 0.000 0.646 519 V HN 0.370 nan 8.190 nan 0.000 0.447 520 R N -0.179 120.272 120.500 -0.083 0.000 2.080 520 R HA -0.215 4.125 4.340 0.000 0.000 0.236 520 R C 2.376 178.645 176.300 -0.052 0.000 1.137 520 R CA 2.225 58.291 56.100 -0.056 0.000 0.943 520 R CB -0.267 30.021 30.300 -0.019 0.000 0.846 520 R HN 0.643 nan 8.270 nan 0.000 0.431 521 E N 0.080 120.269 120.200 -0.018 0.000 2.051 521 E HA -0.207 4.143 4.350 0.000 0.000 0.192 521 E C 2.121 178.740 176.600 0.032 0.000 0.991 521 E CA 1.526 57.973 56.400 0.078 0.000 0.799 521 E CB -0.145 29.674 29.700 0.198 0.000 0.748 521 E HN 0.404 nan 8.360 nan 0.000 0.449 522 I N 0.910 121.349 120.570 -0.217 0.000 2.179 522 I HA -0.255 3.915 4.170 0.000 0.000 0.242 522 I C 2.444 178.436 176.117 -0.208 0.000 1.088 522 I CA 1.148 62.193 61.300 -0.425 0.000 1.357 522 I CB -0.338 37.263 38.000 -0.665 0.000 1.051 522 I HN 0.112 nan 8.210 nan 0.000 0.409 523 T N 0.113 114.521 114.554 -0.243 0.000 2.684 523 T HA -0.204 4.146 4.350 0.000 0.000 0.267 523 T C 1.753 176.130 174.700 -0.538 0.000 1.036 523 T CA 1.460 63.316 62.100 -0.407 0.000 1.148 523 T CB -0.287 68.362 68.868 -0.367 0.000 0.863 523 T HN 0.401 nan 8.240 nan 0.000 0.436 524 E N -0.341 119.713 120.200 -0.244 0.000 2.077 524 E HA -0.166 4.184 4.350 0.000 0.000 0.193 524 E C 1.910 178.515 176.600 0.009 0.000 0.989 524 E CA 1.026 57.372 56.400 -0.090 0.000 0.800 524 E CB -0.212 29.502 29.700 0.023 0.000 0.746 524 E HN 0.604 nan 8.360 nan 0.000 0.452 525 W N 1.490 122.726 121.300 -0.106 0.000 2.335 525 W HA -0.205 4.455 4.660 0.000 0.000 0.311 525 W C 1.831 178.320 176.519 -0.050 0.000 1.213 525 W CA 1.386 58.706 57.345 -0.042 0.000 1.274 525 W CB -0.168 29.277 29.460 -0.024 0.000 1.148 525 W HN -0.014 nan 8.180 nan 0.000 0.498 526 L N -0.990 120.357 121.223 0.208 0.000 2.083 526 L HA -0.281 4.059 4.340 0.000 0.000 0.209 526 L C 2.300 179.230 176.870 0.100 0.000 1.083 526 L CA 1.516 56.439 54.840 0.138 0.000 0.752 526 L CB -1.077 41.028 42.059 0.076 0.000 0.899 526 L HN 0.136 nan 8.230 nan 0.000 0.433 527 Y N -1.733 118.564 120.300 -0.004 0.000 2.263 527 Y HA -0.240 4.310 4.550 0.000 0.000 0.292 527 Y C 2.753 178.589 175.900 -0.106 0.000 1.130 527 Y CA 0.173 58.249 58.100 -0.041 0.000 1.179 527 Y CB -0.070 38.379 38.460 -0.017 0.000 0.998 527 Y HN 0.184 nan 8.280 nan 0.000 0.532 528 M N 1.181 120.781 119.600 -0.000 0.000 2.086 528 M HA -0.239 4.241 4.480 0.000 0.000 0.261 528 M C 1.944 178.114 176.300 -0.217 0.000 1.067 528 M CA 1.814 57.037 55.300 -0.127 0.000 1.116 528 M CB -0.682 31.805 32.600 -0.190 0.000 1.348 528 M HN 0.321 nan 8.290 nan 0.000 0.407 529 E N -0.114 119.872 120.200 -0.357 0.000 2.070 529 E HA -0.203 4.147 4.350 0.000 0.000 0.197 529 E C 1.863 178.376 176.600 -0.145 0.000 1.004 529 E CA 1.760 57.981 56.400 -0.299 0.000 0.805 529 E CB -0.090 29.363 29.700 -0.412 0.000 0.744 529 E HN 0.624 nan 8.360 nan 0.000 0.451 530 A N 1.183 123.925 122.820 -0.130 0.000 1.902 530 A HA -0.233 4.087 4.320 0.000 0.000 0.217 530 A C 2.063 179.506 177.584 -0.234 0.000 1.181 530 A CA 1.700 53.608 52.037 -0.215 0.000 0.623 530 A CB -0.609 18.367 19.000 -0.040 0.000 0.818 530 A HN 0.449 nan 8.150 nan 0.000 0.443 531 E N -0.030 120.081 120.200 -0.147 0.000 2.058 531 E HA -0.208 4.142 4.350 0.000 0.000 0.194 531 E C 1.964 178.465 176.600 -0.165 0.000 0.997 531 E CA 1.375 57.692 56.400 -0.140 0.000 0.801 531 E CB -0.244 29.396 29.700 -0.099 0.000 0.746 531 E HN 0.638 nan 8.360 nan 0.000 0.450 532 L N 0.300 121.426 121.223 -0.161 0.000 2.012 532 L HA -0.237 4.103 4.340 0.000 0.000 0.210 532 L C 2.610 179.310 176.870 -0.282 0.000 1.073 532 L CA 0.619 55.360 54.840 -0.165 0.000 0.748 532 L CB -0.491 41.523 42.059 -0.074 0.000 0.891 532 L HN 0.276 nan 8.230 nan 0.000 0.431 533 L N -0.203 120.809 121.223 -0.353 0.000 2.012 533 L HA -0.242 4.098 4.340 0.000 0.000 0.210 533 L C 2.161 178.804 176.870 -0.377 0.000 1.073 533 L CA 1.793 56.325 54.840 -0.514 0.000 0.748 533 L CB -1.230 40.416 42.059 -0.689 0.000 0.891 533 L HN 0.282 nan 8.230 nan 0.000 0.431 534 D N -0.812 119.434 120.400 -0.256 0.000 2.350 534 D HA -0.028 4.612 4.640 0.000 0.000 0.216 534 D C 1.851 178.070 176.300 -0.135 0.000 0.968 534 D CA 1.038 54.967 54.000 -0.120 0.000 0.894 534 D CB 0.229 40.980 40.800 -0.082 0.000 0.909 534 D HN 0.319 nan 8.370 nan 0.000 0.520 535 A N -0.424 122.283 122.820 -0.189 0.000 2.308 535 A HA 0.460 4.780 4.320 0.000 0.000 0.217 535 A C 1.705 179.165 177.584 -0.206 0.000 1.216 535 A CA 0.696 52.638 52.037 -0.158 0.000 0.864 535 A CB 0.064 18.983 19.000 -0.136 0.000 0.902 535 A HN 0.162 nan 8.150 nan 0.000 0.499 536 G N 0.077 108.655 108.800 -0.371 0.000 2.160 536 G HA2 -0.277 3.684 3.960 0.000 0.000 0.251 536 G HA3 -0.277 3.684 3.960 0.000 0.000 0.251 536 G C 0.204 174.790 174.900 -0.522 0.000 1.008 536 G CA 0.542 45.321 45.100 -0.535 0.000 0.724 536 G HN 0.525 nan 8.290 nan 0.000 0.514 537 K N 0.274 120.405 120.400 -0.448 0.000 2.502 537 K HA 0.365 4.685 4.320 0.000 0.000 0.244 537 K C 1.001 177.503 176.600 -0.164 0.000 1.249 537 K CA -0.455 55.699 56.287 -0.221 0.000 1.193 537 K CB -0.122 32.298 32.500 -0.133 0.000 1.674 537 K HN 0.523 nan 8.250 nan 0.000 0.302 538 Y N -0.235 120.078 120.300 0.021 0.000 2.263 538 Y HA -0.200 4.350 4.550 0.000 0.000 0.292 538 Y C 2.519 178.511 175.900 0.152 0.000 1.130 538 Y CA 0.763 58.900 58.100 0.061 0.000 1.179 538 Y CB 0.027 38.480 38.460 -0.011 0.000 0.998 538 Y HN 0.281 nan 8.280 nan 0.000 0.532 539 R N 1.244 121.882 120.500 0.231 0.000 2.083 539 R HA -0.167 4.173 4.340 0.000 0.000 0.237 539 R C 1.745 178.119 176.300 0.124 0.000 1.137 539 R CA 1.989 58.181 56.100 0.154 0.000 0.951 539 R CB -0.513 29.843 30.300 0.094 0.000 0.851 539 R HN 0.397 nan 8.270 nan 0.000 0.434 540 E N -1.445 118.812 120.200 0.094 0.000 2.077 540 E HA -0.223 4.127 4.350 0.000 0.000 0.193 540 E C 1.725 178.367 176.600 0.071 0.000 0.989 540 E CA 1.276 57.708 56.400 0.053 0.000 0.800 540 E CB -0.384 29.324 29.700 0.013 0.000 0.746 540 E HN 0.470 nan 8.360 nan 0.000 0.452 541 W N 1.386 122.653 121.300 -0.054 0.000 2.358 541 W HA -0.188 4.472 4.660 0.000 0.000 0.303 541 W C 1.968 178.494 176.519 0.013 0.000 1.208 541 W CA 0.871 58.184 57.345 -0.053 0.000 1.274 541 W CB -0.231 29.191 29.460 -0.064 0.000 1.138 541 W HN 0.049 nan 8.180 nan 0.000 0.515 542 L N 1.623 122.969 121.223 0.205 0.000 2.187 542 L HA -0.072 4.268 4.340 0.000 0.000 0.213 542 L C 2.366 179.159 176.870 -0.129 0.000 1.100 542 L CA 2.307 57.158 54.840 0.018 0.000 0.765 542 L CB -1.165 41.000 42.059 0.176 0.000 0.904 542 L HN 0.100 nan 8.230 nan 0.000 0.437 543 A N -1.277 121.495 122.820 -0.081 0.000 2.168 543 A HA -0.031 4.289 4.320 0.000 0.000 0.215 543 A C 2.018 179.548 177.584 -0.090 0.000 1.152 543 A CA 1.023 53.021 52.037 -0.066 0.000 0.716 543 A CB -0.653 18.332 19.000 -0.025 0.000 0.794 543 A HN 0.486 nan 8.150 nan 0.000 0.465 544 L N -0.037 121.065 121.223 -0.203 0.000 2.591 544 L HA 0.099 4.439 4.340 0.000 0.000 0.228 544 L C 0.736 177.551 176.870 -0.093 0.000 1.133 544 L CA -0.103 54.678 54.840 -0.099 0.000 0.880 544 L CB -0.161 41.767 42.059 -0.219 0.000 1.033 544 L HN 0.363 nan 8.230 nan 0.000 0.450 545 V N -4.282 115.495 119.914 -0.228 0.000 2.834 545 V HA 0.488 4.608 4.120 0.000 0.000 0.313 545 V C 0.200 176.260 176.094 -0.057 0.000 1.060 545 V CA -0.508 61.698 62.300 -0.157 0.000 0.989 545 V CB 1.798 33.473 31.823 -0.246 0.000 1.041 545 V HN -0.109 nan 8.190 nan 0.000 0.459 546 T N 1.431 115.975 114.554 -0.017 0.000 2.899 546 T HA 0.333 4.683 4.350 0.000 0.000 0.284 546 T C 0.907 175.611 174.700 0.006 0.000 1.004 546 T CA 0.076 62.177 62.100 0.000 0.000 1.043 546 T CB 1.367 70.241 68.868 0.010 0.000 1.013 546 T HN 0.984 nan 8.240 nan 0.000 0.518 547 E N 1.074 121.278 120.200 0.007 0.000 2.150 547 E HA -0.074 4.276 4.350 0.000 0.000 0.193 547 E C 1.153 177.765 176.600 0.020 0.000 0.985 547 E CA 0.931 57.338 56.400 0.012 0.000 0.814 547 E CB 0.002 29.707 29.700 0.008 0.000 0.752 547 E HN 0.641 nan 8.360 nan 0.000 0.466 548 D N 0.793 121.205 120.400 0.021 0.000 2.460 548 D HA 0.008 4.648 4.640 0.000 0.000 0.229 548 D C 0.178 176.503 176.300 0.041 0.000 1.170 548 D CA -0.506 53.510 54.000 0.027 0.000 0.827 548 D CB -0.488 40.323 40.800 0.019 0.000 0.973 548 D HN 0.067 nan 8.370 nan 0.000 0.496 549 L N 1.180 122.434 121.223 0.052 0.000 2.615 549 L HA 0.070 4.410 4.340 0.000 0.000 0.284 549 L C -0.117 176.816 176.870 0.104 0.000 1.237 549 L CA 0.412 55.302 54.840 0.084 0.000 0.905 549 L CB 0.745 42.864 42.059 0.099 0.000 1.149 549 L HN 0.044 nan 8.230 nan 0.000 0.499 550 S N 5.012 120.783 115.700 0.118 0.000 2.596 550 S HA 0.417 4.887 4.470 0.000 0.000 0.318 550 S C -1.235 173.480 174.600 0.190 0.000 1.097 550 S CA -0.525 57.754 58.200 0.131 0.000 1.080 550 S CB 0.297 63.544 63.200 0.079 0.000 0.991 550 S HN 0.594 nan 8.310 nan 0.000 0.471 551 Y N 5.707 126.068 120.300 0.101 0.000 2.376 551 Y HA 0.597 5.147 4.550 0.000 0.000 0.326 551 Y C -0.638 175.324 175.900 0.103 0.000 0.970 551 Y CA -0.700 57.476 58.100 0.127 0.000 1.248 551 Y CB 1.204 39.773 38.460 0.182 0.000 1.117 551 Y HN 0.597 nan 8.280 nan 0.000 0.476 552 V N 5.561 125.457 119.914 -0.031 0.000 2.709 552 V HA 0.770 4.890 4.120 0.000 0.000 0.308 552 V C -1.924 174.156 176.094 -0.023 0.000 1.062 552 V CA -0.632 61.691 62.300 0.038 0.000 0.901 552 V CB 1.879 33.730 31.823 0.047 0.000 1.003 552 V HN 0.449 nan 8.190 nan 0.000 0.425 553 V N 6.955 126.917 119.914 0.081 0.000 2.284 553 V HA 0.469 4.589 4.120 0.000 0.000 0.274 553 V C -2.310 173.854 176.094 0.117 0.000 1.023 553 V CA -1.586 60.777 62.300 0.104 0.000 0.808 553 V CB 1.099 33.030 31.823 0.179 0.000 1.035 553 V HN 0.871 nan 8.190 nan 0.000 0.445 554 P HA 0.314 nan 4.420 nan 0.000 0.272 554 P C -0.280 177.039 177.300 0.032 0.000 1.240 554 P CA -0.162 62.951 63.100 0.022 0.000 0.791 554 P CB 0.864 32.573 31.700 0.014 0.000 0.978 555 I N 1.335 121.840 120.570 -0.109 0.000 2.428 555 I HA 0.358 4.528 4.170 0.000 0.000 0.296 555 I C 0.914 177.026 176.117 -0.008 0.000 0.985 555 I CA -0.453 60.769 61.300 -0.129 0.000 1.260 555 I CB 0.911 38.737 38.000 -0.290 0.000 1.389 555 I HN 0.152 nan 8.210 nan 0.000 0.484 556 R N 4.404 124.934 120.500 0.051 0.000 2.711 556 R HA 0.761 5.101 4.340 0.000 0.000 0.284 556 R C -1.212 175.109 176.300 0.035 0.000 0.968 556 R CA -0.857 55.266 56.100 0.037 0.000 0.924 556 R CB 2.586 32.914 30.300 0.046 0.000 1.162 556 R HN 0.517 nan 8.270 nan 0.000 0.465 557 V N -1.659 118.267 119.914 0.021 0.000 2.823 557 V HA 0.508 4.628 4.120 0.000 0.000 0.312 557 V C -0.001 176.103 176.094 0.015 0.000 1.072 557 V CA -0.933 61.377 62.300 0.018 0.000 0.937 557 V CB 1.970 33.799 31.823 0.010 0.000 1.013 557 V HN 0.672 nan 8.190 nan 0.000 0.430 558 T N 4.800 119.363 114.554 0.015 0.000 2.853 558 T HA 0.435 4.785 4.350 0.000 0.000 0.298 558 T C 0.005 174.711 174.700 0.009 0.000 0.978 558 T CA 0.101 62.208 62.100 0.012 0.000 1.152 558 T CB -0.109 68.765 68.868 0.010 0.000 0.914 558 T HN 0.775 nan 8.240 nan 0.000 0.539 559 R N 1.770 122.275 120.500 0.008 0.000 2.808 559 R HA 0.283 4.624 4.340 0.000 0.000 0.272 559 R C -0.122 176.181 176.300 0.006 0.000 0.995 559 R CA -1.119 54.985 56.100 0.006 0.000 0.917 559 R CB 1.635 31.938 30.300 0.005 0.000 1.217 559 R HN 0.720 nan 8.270 nan 0.000 0.471 560 E N 2.286 122.488 120.200 0.005 0.000 2.436 560 E HA -0.101 4.249 4.350 0.000 0.000 0.262 560 E C 0.383 176.985 176.600 0.004 0.000 1.063 560 E CA 0.073 56.476 56.400 0.004 0.000 0.944 560 E CB 0.964 30.666 29.700 0.003 0.000 0.950 560 E HN 0.604 nan 8.360 nan 0.000 0.444 561 R N 1.645 122.147 120.500 0.004 0.000 2.105 561 R HA -0.205 4.135 4.340 0.000 0.000 0.239 561 R C 2.027 178.330 176.300 0.004 0.000 1.135 561 R CA 2.034 58.136 56.100 0.004 0.000 0.967 561 R CB -0.072 30.230 30.300 0.004 0.000 0.861 561 R HN 0.757 nan 8.270 nan 0.000 0.442 562 E N 0.081 120.283 120.200 0.003 0.000 2.209 562 E HA -0.116 4.234 4.350 0.000 0.000 0.196 562 E C -0.047 176.555 176.600 0.003 0.000 0.993 562 E CA 0.598 57.000 56.400 0.003 0.000 0.819 562 E CB -0.094 29.607 29.700 0.003 0.000 0.745 562 E HN 0.463 nan 8.360 nan 0.000 0.477 563 A N 0.400 123.221 122.820 0.003 0.000 2.540 563 A HA -0.005 4.315 4.320 0.000 0.000 0.239 563 A C 1.380 178.965 177.584 0.003 0.000 1.061 563 A CA -0.094 51.945 52.037 0.003 0.000 0.758 563 A CB 0.704 19.706 19.000 0.003 0.000 0.991 563 A HN 0.093 nan 8.150 nan 0.000 0.502 564 V N 2.112 122.028 119.914 0.003 0.000 2.343 564 V HA -0.053 4.067 4.120 0.000 0.000 0.247 564 V C 1.466 177.562 176.094 0.003 0.000 1.051 564 V CA 2.455 64.756 62.300 0.002 0.000 1.036 564 V CB -0.649 31.175 31.823 0.002 0.000 0.654 564 V HN 1.001 nan 8.190 nan 0.000 0.451 565 T N -0.992 113.563 114.554 0.003 0.000 2.894 565 T HA 0.396 4.746 4.350 0.000 0.000 0.309 565 T C -0.689 174.013 174.700 0.004 0.000 1.208 565 T CA -0.052 62.050 62.100 0.004 0.000 1.016 565 T CB 1.837 70.706 68.868 0.002 0.000 1.192 565 T HN 0.446 nan 8.240 nan 0.000 0.491 566 D N 1.427 121.830 120.400 0.006 0.000 2.469 566 D HA 0.191 4.831 4.640 0.000 0.000 0.215 566 D C 0.254 176.558 176.300 0.006 0.000 1.154 566 D CA -0.050 53.954 54.000 0.007 0.000 0.832 566 D CB -0.001 40.805 40.800 0.010 0.000 1.008 566 D HN 0.302 nan 8.370 nan 0.000 0.506 567 V N 1.623 121.540 119.914 0.004 0.000 2.488 567 V HA 0.139 4.259 4.120 0.000 0.000 0.277 567 V C 0.710 176.800 176.094 -0.007 0.000 1.046 567 V CA -0.841 61.459 62.300 0.001 0.000 0.986 567 V CB 1.511 33.335 31.823 0.002 0.000 0.989 567 V HN 0.013 nan 8.190 nan 0.000 0.475 568 V N 5.621 125.524 119.914 -0.017 0.000 2.585 568 V HA 0.056 4.176 4.120 0.000 0.000 0.296 568 V C 0.591 176.671 176.094 -0.024 0.000 1.035 568 V CA -0.019 62.265 62.300 -0.026 0.000 1.084 568 V CB 0.399 32.194 31.823 -0.048 0.000 0.953 568 V HN 0.886 nan 8.190 nan 0.000 0.483 569 E N 3.122 123.311 120.200 -0.018 0.000 2.227 569 E HA 0.513 4.863 4.350 0.000 0.000 0.282 569 E C 1.059 177.649 176.600 -0.016 0.000 1.015 569 E CA 0.382 56.774 56.400 -0.014 0.000 0.823 569 E CB 1.367 31.062 29.700 -0.008 0.000 1.081 569 E HN 0.960 nan 8.360 nan 0.000 0.396 570 G N 2.377 111.169 108.800 -0.014 0.000 2.225 570 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 570 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 570 G C -0.086 174.804 174.900 -0.017 0.000 0.988 570 G CA 0.516 45.609 45.100 -0.012 0.000 0.625 570 G HN 0.415 nan 8.290 nan 0.000 0.527 571 M N 0.332 119.913 119.600 -0.032 0.000 2.550 571 M HA 0.820 5.300 4.480 0.000 0.000 0.292 571 M C -0.556 175.695 176.300 -0.082 0.000 1.221 571 M CA -0.413 54.857 55.300 -0.050 0.000 0.873 571 M CB 2.196 34.762 32.600 -0.057 0.000 1.727 571 M HN 0.207 nan 8.290 nan 0.000 0.459 572 T N 0.859 115.353 114.554 -0.101 0.000 2.821 572 T HA 0.429 4.779 4.350 0.000 0.000 0.306 572 T C 0.127 174.732 174.700 -0.158 0.000 1.313 572 T CA -0.443 61.589 62.100 -0.114 0.000 1.012 572 T CB 0.956 69.812 68.868 -0.020 0.000 1.298 572 T HN 0.679 nan 8.240 nan 0.000 0.502 573 H N 0.945 120.036 119.070 0.035 0.000 2.470 573 H HA 0.335 4.891 4.556 0.000 0.000 0.289 573 H C 0.491 175.850 175.328 0.052 0.000 1.033 573 H CA 0.766 56.836 56.048 0.037 0.000 1.331 573 H CB 0.370 30.153 29.762 0.034 0.000 1.414 573 H HN 0.338 nan 8.280 nan 0.000 0.545 574 M N 0.429 120.133 119.600 0.173 0.000 2.373 574 M HA 0.159 4.639 4.480 0.000 0.000 0.290 574 M C -2.090 174.306 176.300 0.159 0.000 1.143 574 M CA -0.460 54.940 55.300 0.166 0.000 0.949 574 M CB 2.672 35.404 32.600 0.220 0.000 1.756 574 M HN -0.165 nan 8.290 nan 0.000 0.494 575 D N 2.960 123.444 120.400 0.141 0.000 2.527 575 D HA 0.322 4.962 4.640 0.000 0.000 0.242 575 D C -1.844 174.533 176.300 0.127 0.000 1.285 575 D CA -0.062 54.014 54.000 0.127 0.000 0.886 575 D CB 1.031 41.877 40.800 0.077 0.000 1.402 575 D HN 0.541 nan 8.370 nan 0.000 0.528 576 D N 1.081 121.590 120.400 0.181 0.000 2.228 576 D HA 0.396 5.036 4.640 0.000 0.000 0.247 576 D C 0.080 176.467 176.300 0.146 0.000 0.995 576 D CA -0.182 53.905 54.000 0.145 0.000 0.903 576 D CB 1.767 42.646 40.800 0.132 0.000 1.205 576 D HN 0.375 nan 8.370 nan 0.000 0.459 577 D N -1.053 119.410 120.400 0.104 0.000 2.689 577 D HA 0.507 5.147 4.640 0.000 0.000 0.255 577 D C 0.695 177.047 176.300 0.086 0.000 1.113 577 D CA -0.781 53.276 54.000 0.095 0.000 1.115 577 D CB 0.128 40.968 40.800 0.067 0.000 1.334 577 D HN 0.195 nan 8.370 nan 0.000 0.621 578 A N -0.376 122.485 122.820 0.068 0.000 1.933 578 A HA -0.163 4.157 4.320 0.000 0.000 0.218 578 A C 1.537 179.151 177.584 0.050 0.000 1.175 578 A CA 1.777 53.848 52.037 0.057 0.000 0.628 578 A CB -0.856 18.167 19.000 0.038 0.000 0.814 578 A HN 0.538 nan 8.150 nan 0.000 0.444 579 D N 0.009 120.435 120.400 0.042 0.000 2.117 579 D HA -0.116 4.524 4.640 0.000 0.000 0.198 579 D C 2.516 178.837 176.300 0.034 0.000 0.982 579 D CA 1.888 55.908 54.000 0.034 0.000 0.828 579 D CB -0.348 40.469 40.800 0.028 0.000 0.967 579 D HN 0.583 nan 8.370 nan 0.000 0.464 580 S N -0.245 115.479 115.700 0.039 0.000 2.414 580 S HA -0.093 4.377 4.470 0.000 0.000 0.227 580 S C 1.907 176.524 174.600 0.028 0.000 1.022 580 S CA 0.512 58.731 58.200 0.031 0.000 0.958 580 S CB -0.139 63.083 63.200 0.036 0.000 0.797 580 S HN 0.007 nan 8.310 nan 0.000 0.493 581 M N 2.289 121.919 119.600 0.050 0.000 2.175 581 M HA 0.112 4.592 4.480 0.000 0.000 0.264 581 M C 2.043 178.388 176.300 0.076 0.000 1.063 581 M CA 1.451 56.792 55.300 0.068 0.000 1.119 581 M CB -0.874 31.807 32.600 0.136 0.000 1.377 581 M HN 0.542 nan 8.290 nan 0.000 0.415 582 E N -0.641 119.597 120.200 0.064 0.000 2.051 582 E HA -0.244 4.106 4.350 0.000 0.000 0.192 582 E C 2.103 178.718 176.600 0.024 0.000 0.991 582 E CA 1.502 57.933 56.400 0.052 0.000 0.799 582 E CB -0.254 29.470 29.700 0.040 0.000 0.748 582 E HN 0.535 nan 8.360 nan 0.000 0.449 583 M N 0.685 120.292 119.600 0.013 0.000 2.082 583 M HA -0.246 4.234 4.480 0.000 0.000 0.258 583 M C 2.447 178.730 176.300 -0.029 0.000 1.069 583 M CA 1.659 56.956 55.300 -0.005 0.000 1.102 583 M CB -0.298 32.301 32.600 -0.002 0.000 1.336 583 M HN 0.042 nan 8.290 nan 0.000 0.404 584 R N -0.528 119.948 120.500 -0.039 0.000 2.096 584 R HA -0.159 4.181 4.340 0.000 0.000 0.240 584 R C 1.958 178.177 176.300 -0.136 0.000 1.139 584 R CA 2.149 58.193 56.100 -0.093 0.000 0.952 584 R CB -0.337 29.899 30.300 -0.106 0.000 0.854 584 R HN 0.359 nan 8.270 nan 0.000 0.436 585 V N 1.042 120.908 119.914 -0.080 0.000 2.358 585 V HA -0.222 3.898 4.120 0.000 0.000 0.246 585 V C 2.331 178.392 176.094 -0.055 0.000 1.047 585 V CA 1.585 63.844 62.300 -0.069 0.000 1.035 585 V CB -0.385 31.480 31.823 0.069 0.000 0.658 585 V HN 0.336 nan 8.190 nan 0.000 0.452 586 L N -0.374 120.833 121.223 -0.027 0.000 2.079 586 L HA -0.217 4.123 4.340 0.000 0.000 0.210 586 L C 2.745 179.585 176.870 -0.049 0.000 1.081 586 L CA 1.760 56.586 54.840 -0.024 0.000 0.752 586 L CB -0.552 41.502 42.059 -0.009 0.000 0.896 586 L HN 0.262 nan 8.230 nan 0.000 0.433 587 R N 0.461 120.918 120.500 -0.071 0.000 2.073 587 R HA -0.158 4.182 4.340 0.000 0.000 0.234 587 R C 2.273 178.499 176.300 -0.124 0.000 1.134 587 R CA 1.403 57.451 56.100 -0.086 0.000 0.952 587 R CB -0.255 29.990 30.300 -0.091 0.000 0.850 587 R HN 0.309 nan 8.270 nan 0.000 0.433 588 L N 0.491 121.615 121.223 -0.166 0.000 2.353 588 L HA -0.116 4.224 4.340 0.000 0.000 0.220 588 L C 1.613 178.410 176.870 -0.120 0.000 1.133 588 L CA 1.177 55.901 54.840 -0.193 0.000 0.798 588 L CB -0.163 41.684 42.059 -0.353 0.000 0.922 588 L HN 0.251 nan 8.230 nan 0.000 0.445 589 E N -0.762 119.388 120.200 -0.084 0.000 2.474 589 E HA -0.015 4.335 4.350 0.000 0.000 0.194 589 E C 1.050 177.601 176.600 -0.082 0.000 1.041 589 E CA 0.272 56.638 56.400 -0.057 0.000 0.874 589 E CB 0.202 29.890 29.700 -0.021 0.000 0.914 589 E HN 0.505 nan 8.360 nan 0.000 0.498 590 T N -1.095 113.399 114.554 -0.100 0.000 2.698 590 T HA 0.085 4.435 4.350 0.000 0.000 0.295 590 T C 0.834 175.355 174.700 -0.298 0.000 1.007 590 T CA -0.370 61.654 62.100 -0.127 0.000 0.980 590 T CB 0.906 69.763 68.868 -0.018 0.000 1.036 590 T HN -0.065 nan 8.240 nan 0.000 0.526 591 E N -0.378 119.476 120.200 -0.576 0.000 2.437 591 E HA 0.137 4.487 4.350 0.000 0.000 0.189 591 E C -0.472 175.400 176.600 -1.212 0.000 1.054 591 E CA 0.013 55.901 56.400 -0.854 0.000 0.874 591 E CB -0.013 29.115 29.700 -0.954 0.000 1.011 591 E HN 0.749 nan 8.360 nan 0.000 0.474 592 Y N -1.143 118.799 120.300 -0.598 0.000 2.738 592 Y HA 0.368 4.918 4.550 0.000 0.000 0.249 592 Y C 0.466 175.596 175.900 -1.282 0.000 1.157 592 Y CA -0.684 56.681 58.100 -1.225 0.000 1.189 592 Y CB 0.843 38.877 38.460 -0.710 0.000 1.262 592 Y HN -0.056 nan 8.280 nan 0.000 0.554 593 A N 0.118 122.554 122.820 -0.640 0.000 3.004 593 A HA 0.194 4.514 4.320 0.000 0.000 0.286 593 A C 0.076 177.519 177.584 -0.235 0.000 1.632 593 A CA -0.611 51.201 52.037 -0.376 0.000 1.339 593 A CB -0.846 18.019 19.000 -0.224 0.000 1.136 593 A HN 0.773 nan 8.150 nan 0.000 0.577 594 W N 1.802 123.128 121.300 0.044 0.000 2.374 594 W HA -0.119 4.541 4.660 0.000 0.000 0.288 594 W C 2.215 178.754 176.519 0.033 0.000 1.218 594 W CA 0.993 58.362 57.345 0.039 0.000 1.245 594 W CB -0.081 29.407 29.460 0.046 0.000 1.126 594 W HN 0.678 nan 8.180 nan 0.000 0.545 595 A N 0.312 123.256 122.820 0.206 0.000 1.978 595 A HA -0.165 4.155 4.320 0.000 0.000 0.220 595 A C 1.556 179.210 177.584 0.116 0.000 1.170 595 A CA 1.563 53.693 52.037 0.154 0.000 0.636 595 A CB -0.278 18.781 19.000 0.097 0.000 0.810 595 A HN 0.167 nan 8.150 nan 0.000 0.448 596 E N -0.402 119.835 120.200 0.063 0.000 2.995 596 E HA 0.170 4.520 4.350 0.000 0.000 0.203 596 E C -1.267 175.357 176.600 0.040 0.000 0.980 596 E CA -0.033 56.394 56.400 0.044 0.000 1.172 596 E CB 0.481 30.176 29.700 -0.008 0.000 1.088 596 E HN 0.425 nan 8.360 nan 0.000 0.463 597 D N 1.201 121.645 120.400 0.073 0.000 2.323 597 D HA 0.244 4.884 4.640 0.000 0.000 0.242 597 D C -2.698 173.694 176.300 0.153 0.000 1.347 597 D CA -1.780 52.262 54.000 0.071 0.000 0.988 597 D CB 1.596 42.386 40.800 -0.017 0.000 1.314 597 D HN -0.196 nan 8.370 nan 0.000 0.564 598 P HA 0.249 nan 4.420 nan 0.000 0.269 598 P C -2.505 174.840 177.300 0.075 0.000 1.209 598 P CA -0.922 62.225 63.100 0.078 0.000 0.776 598 P CB 0.087 31.828 31.700 0.068 0.000 0.876 599 P HA 0.053 nan 4.420 nan 0.000 0.275 599 P C -0.392 176.954 177.300 0.076 0.000 1.228 599 P CA -0.011 63.133 63.100 0.074 0.000 0.786 599 P CB 0.550 32.293 31.700 0.072 0.000 0.927 600 S N 1.938 117.688 115.700 0.085 0.000 2.573 600 S HA 0.152 4.622 4.470 0.000 0.000 0.277 600 S C 0.496 175.143 174.600 0.078 0.000 1.346 600 S CA -0.185 58.065 58.200 0.083 0.000 1.034 600 S CB -0.034 63.214 63.200 0.079 0.000 0.879 600 S HN 0.305 nan 8.310 nan 0.000 0.528 601 R N 1.645 122.195 120.500 0.084 0.000 2.254 601 R HA 0.461 4.801 4.340 0.000 0.000 0.318 601 R C -0.073 176.301 176.300 0.123 0.000 1.031 601 R CA -0.160 55.997 56.100 0.094 0.000 0.905 601 R CB 1.119 31.486 30.300 0.112 0.000 1.050 601 R HN 0.733 nan 8.270 nan 0.000 0.456 602 S N 1.865 117.631 115.700 0.109 0.000 2.599 602 S HA 0.737 5.207 4.470 0.000 0.000 0.287 602 S C -0.856 173.804 174.600 0.099 0.000 1.105 602 S CA -1.067 57.208 58.200 0.125 0.000 0.899 602 S CB 2.389 65.647 63.200 0.096 0.000 1.100 602 S HN 0.546 nan 8.310 nan 0.000 0.482 603 R N 0.530 121.080 120.500 0.084 0.000 2.533 603 R HA 0.424 4.764 4.340 0.000 0.000 0.288 603 R C -1.934 174.268 176.300 -0.164 0.000 1.039 603 R CA -0.388 55.634 56.100 -0.130 0.000 0.909 603 R CB 1.005 31.066 30.300 -0.400 0.000 1.195 603 R HN 0.888 nan 8.270 nan 0.000 0.438 604 H N 4.308 123.232 119.070 -0.242 0.000 2.787 604 H HA 0.230 4.786 4.556 0.000 0.000 0.275 604 H C -0.855 174.347 175.328 -0.210 0.000 1.183 604 H CA -0.036 55.947 56.048 -0.110 0.000 1.290 604 H CB 0.083 29.816 29.762 -0.050 0.000 1.438 604 H HN 0.314 nan 8.280 nan 0.000 0.487 605 F N 2.668 122.670 119.950 0.085 0.000 2.444 605 F HA 0.232 4.759 4.527 0.000 0.000 0.360 605 F C 0.169 176.020 175.800 0.085 0.000 1.106 605 F CA -0.577 57.451 58.000 0.048 0.000 1.170 605 F CB 0.592 39.602 39.000 0.016 0.000 1.113 605 F HN 0.184 nan 8.300 nan 0.000 0.521 606 V N 3.384 123.438 119.914 0.232 0.000 2.334 606 V HA 0.543 4.663 4.120 0.000 0.000 0.281 606 V C 0.040 176.289 176.094 0.259 0.000 1.016 606 V CA -0.482 61.972 62.300 0.256 0.000 0.832 606 V CB 1.347 33.363 31.823 0.322 0.000 0.999 606 V HN 0.897 nan 8.190 nan 0.000 0.439 607 T N 0.599 115.274 114.554 0.201 0.000 2.831 607 T HA 0.452 4.802 4.350 0.000 0.000 0.287 607 T C 0.128 174.905 174.700 0.127 0.000 1.070 607 T CA -0.689 61.509 62.100 0.163 0.000 1.010 607 T CB 1.485 70.424 68.868 0.118 0.000 1.264 607 T HN 0.626 nan 8.240 nan 0.000 0.532 608 N N -0.215 118.544 118.700 0.099 0.000 2.714 608 N HA -0.127 4.613 4.740 0.000 0.000 0.252 608 N C -0.472 175.076 175.510 0.065 0.000 1.014 608 N CA 0.201 53.293 53.050 0.070 0.000 0.735 608 N CB -1.086 37.435 38.487 0.057 0.000 0.924 608 N HN 0.547 nan 8.380 nan 0.000 0.540 609 V N 1.108 121.064 119.914 0.070 0.000 2.479 609 V HA 0.085 4.205 4.120 0.000 0.000 0.281 609 V C 0.946 177.048 176.094 0.013 0.000 1.031 609 V CA 0.505 62.829 62.300 0.040 0.000 1.038 609 V CB 0.670 32.502 31.823 0.015 0.000 0.981 609 V HN 0.214 nan 8.190 nan 0.000 0.478 610 R N 3.490 123.994 120.500 0.008 0.000 2.494 610 R HA 0.733 5.073 4.340 0.000 0.000 0.305 610 R C -1.285 175.008 176.300 -0.012 0.000 0.959 610 R CA -0.538 55.562 56.100 0.001 0.000 0.864 610 R CB 2.214 32.522 30.300 0.012 0.000 1.159 610 R HN 0.529 nan 8.270 nan 0.000 0.446 611 V N 1.928 121.831 119.914 -0.018 0.000 2.495 611 V HA 0.839 4.959 4.120 0.000 0.000 0.298 611 V C -0.380 175.736 176.094 0.036 0.000 1.031 611 V CA -0.738 61.551 62.300 -0.017 0.000 0.871 611 V CB 1.663 33.435 31.823 -0.085 0.000 0.988 611 V HN 0.936 nan 8.190 nan 0.000 0.432 612 A N 2.631 125.498 122.820 0.079 0.000 2.469 612 A HA 0.889 5.209 4.320 0.000 0.000 0.299 612 A C 0.040 177.708 177.584 0.139 0.000 1.098 612 A CA -0.493 51.596 52.037 0.088 0.000 0.737 612 A CB 1.672 20.696 19.000 0.040 0.000 1.312 612 A HN 0.924 nan 8.150 nan 0.000 0.414 613 T N -0.051 114.548 114.554 0.075 0.000 2.926 613 T HA 0.516 4.866 4.350 0.000 0.000 0.307 613 T C 0.749 175.380 174.700 -0.115 0.000 1.059 613 T CA 0.206 62.268 62.100 -0.063 0.000 1.122 613 T CB 0.993 69.813 68.868 -0.081 0.000 0.972 613 T HN 1.270 nan 8.240 nan 0.000 0.545 614 G N 0.722 109.379 108.800 -0.239 0.000 2.531 614 G HA2 0.336 4.296 3.960 0.000 0.000 0.281 614 G HA3 0.336 4.296 3.960 0.000 0.000 0.281 614 G C 0.318 175.138 174.900 -0.134 0.000 1.382 614 G CA -0.660 44.342 45.100 -0.163 0.000 1.045 614 G HN 0.705 nan 8.290 nan 0.000 0.533 615 D N -0.639 119.701 120.400 -0.100 0.000 2.234 615 D HA 0.047 4.687 4.640 0.000 0.000 0.205 615 D C 1.087 177.335 176.300 -0.086 0.000 0.962 615 D CA 0.868 54.822 54.000 -0.076 0.000 0.855 615 D CB 0.200 40.968 40.800 -0.053 0.000 0.951 615 D HN 0.178 nan 8.370 nan 0.000 0.500 616 S N 0.538 116.172 115.700 -0.110 0.000 2.664 616 S HA 0.253 4.723 4.470 0.000 0.000 0.304 616 S C 0.116 174.614 174.600 -0.170 0.000 1.099 616 S CA -0.964 57.169 58.200 -0.112 0.000 1.003 616 S CB 2.441 65.589 63.200 -0.088 0.000 1.092 616 S HN -0.041 nan 8.310 nan 0.000 0.525 617 E N 2.191 122.305 120.200 -0.144 0.000 2.422 617 E HA -0.010 4.340 4.350 0.000 0.000 0.260 617 E C 0.357 176.849 176.600 -0.180 0.000 1.108 617 E CA 0.521 56.820 56.400 -0.169 0.000 0.943 617 E CB 0.185 29.827 29.700 -0.096 0.000 0.961 617 E HN 0.929 nan 8.360 nan 0.000 0.443 618 D N 0.254 120.530 120.400 -0.207 0.000 2.946 618 D HA -0.227 4.413 4.640 0.000 0.000 0.202 618 D C -0.696 175.527 176.300 -0.129 0.000 1.068 618 D CA 1.515 55.456 54.000 -0.098 0.000 1.011 618 D CB -0.889 39.889 40.800 -0.037 0.000 1.105 618 D HN 0.563 nan 8.370 nan 0.000 0.425 619 E N -0.782 119.209 120.200 -0.349 0.000 2.212 619 E HA 0.653 5.003 4.350 0.000 0.000 0.268 619 E C -0.742 175.499 176.600 -0.598 0.000 0.902 619 E CA -0.716 55.521 56.400 -0.271 0.000 0.779 619 E CB 1.169 30.772 29.700 -0.161 0.000 1.172 619 E HN 0.066 nan 8.360 nan 0.000 0.409 620 F N 1.010 120.927 119.950 -0.055 0.000 2.556 620 F HA 0.349 4.876 4.527 0.000 0.000 0.314 620 F C 0.025 175.761 175.800 -0.107 0.000 1.106 620 F CA -1.008 56.937 58.000 -0.092 0.000 0.911 620 F CB 1.659 40.566 39.000 -0.155 0.000 1.190 620 F HN 0.029 nan 8.300 nan 0.000 0.448 621 K N 2.935 123.382 120.400 0.079 0.000 2.267 621 K HA 0.580 4.900 4.320 0.000 0.000 0.282 621 K C -1.159 175.455 176.600 0.023 0.000 1.078 621 K CA -0.475 55.828 56.287 0.026 0.000 0.903 621 K CB 1.482 33.988 32.500 0.009 0.000 1.111 621 K HN 0.329 nan 8.250 nan 0.000 0.475 622 V N 2.973 122.882 119.914 -0.007 0.000 2.409 622 V HA 0.279 4.399 4.120 0.000 0.000 0.291 622 V C -0.305 175.789 176.094 0.001 0.000 1.020 622 V CA -0.739 61.546 62.300 -0.026 0.000 0.848 622 V CB 1.789 33.561 31.823 -0.085 0.000 0.990 622 V HN 0.718 nan 8.190 nan 0.000 0.430 623 T N 3.575 118.134 114.554 0.009 0.000 2.809 623 T HA 0.654 5.004 4.350 0.000 0.000 0.284 623 T C -0.235 174.488 174.700 0.038 0.000 0.992 623 T CA -0.565 61.550 62.100 0.025 0.000 0.957 623 T CB 1.472 70.353 68.868 0.021 0.000 0.942 623 T HN 0.839 nan 8.240 nan 0.000 0.439 624 S N 2.941 118.676 115.700 0.058 0.000 2.569 624 S HA 0.645 5.115 4.470 0.000 0.000 0.280 624 S C -0.986 173.667 174.600 0.087 0.000 1.111 624 S CA -1.177 57.071 58.200 0.081 0.000 0.887 624 S CB 1.210 64.477 63.200 0.111 0.000 1.095 624 S HN 0.431 nan 8.310 nan 0.000 0.476 625 N N 1.012 119.768 118.700 0.093 0.000 2.472 625 N HA 0.557 5.297 4.740 0.000 0.000 0.277 625 N C -1.066 174.516 175.510 0.121 0.000 1.081 625 N CA -0.451 52.653 53.050 0.090 0.000 0.973 625 N CB 1.153 39.685 38.487 0.075 0.000 1.105 625 N HN 0.719 nan 8.380 nan 0.000 0.470 626 L N 2.883 124.175 121.223 0.116 0.000 2.362 626 L HA 0.568 4.908 4.340 0.000 0.000 0.275 626 L C -1.550 175.395 176.870 0.125 0.000 0.998 626 L CA -0.815 54.110 54.840 0.142 0.000 0.820 626 L CB 1.352 43.492 42.059 0.135 0.000 1.270 626 L HN 0.295 nan 8.230 nan 0.000 0.415 627 L N 6.310 127.639 121.223 0.178 0.000 2.325 627 L HA 0.581 4.921 4.340 0.000 0.000 0.281 627 L C -1.662 175.351 176.870 0.237 0.000 1.004 627 L CA -0.659 54.284 54.840 0.171 0.000 0.823 627 L CB 1.393 43.524 42.059 0.120 0.000 1.236 627 L HN 0.758 nan 8.230 nan 0.000 0.415 628 L N 6.434 127.728 121.223 0.118 0.000 2.287 628 L HA 0.469 4.809 4.340 0.000 0.000 0.287 628 L C -1.430 175.533 176.870 0.154 0.000 1.022 628 L CA -0.245 54.613 54.840 0.030 0.000 0.814 628 L CB 1.281 43.246 42.059 -0.156 0.000 1.217 628 L HN 0.641 nan 8.230 nan 0.000 0.420 629 Y N 5.724 126.094 120.300 0.116 0.000 2.342 629 Y HA 0.660 5.210 4.550 0.000 0.000 0.334 629 Y C -0.469 175.485 175.900 0.091 0.000 1.067 629 Y CA -0.405 57.789 58.100 0.157 0.000 1.128 629 Y CB 0.821 39.437 38.460 0.261 0.000 1.200 629 Y HN 0.721 nan 8.280 nan 0.000 0.464 630 R N 4.179 124.475 120.500 -0.340 0.000 2.533 630 R HA 0.448 4.788 4.340 0.000 0.000 0.288 630 R C -1.678 174.494 176.300 -0.213 0.000 1.039 630 R CA -0.388 55.616 56.100 -0.160 0.000 0.909 630 R CB 1.356 31.612 30.300 -0.074 0.000 1.195 630 R HN 0.881 nan 8.270 nan 0.000 0.438 631 T N 0.819 115.345 114.554 -0.046 0.000 2.916 631 T HA 0.673 5.023 4.350 0.000 0.000 0.292 631 T C -0.428 174.309 174.700 0.061 0.000 1.055 631 T CA -0.986 61.126 62.100 0.020 0.000 1.009 631 T CB 2.093 71.010 68.868 0.082 0.000 1.118 631 T HN 0.561 nan 8.240 nan 0.000 0.497 632 R N 0.138 120.674 120.500 0.060 0.000 2.651 632 R HA 0.643 4.983 4.340 0.000 0.000 0.278 632 R C 0.607 176.931 176.300 0.040 0.000 1.010 632 R CA -0.344 55.792 56.100 0.059 0.000 0.896 632 R CB 1.845 32.185 30.300 0.067 0.000 1.211 632 R HN 1.315 nan 8.270 nan 0.000 0.456 633 G N 2.138 110.962 108.800 0.039 0.000 2.578 633 G HA2 -0.347 3.613 3.960 0.000 0.000 0.275 633 G HA3 -0.347 3.613 3.960 0.000 0.000 0.275 633 G C -0.009 174.909 174.900 0.030 0.000 1.271 633 G CA 0.601 45.718 45.100 0.028 0.000 0.941 633 G HN 0.833 nan 8.290 nan 0.000 0.564 634 D N -0.734 119.679 120.400 0.022 0.000 2.462 634 D HA 0.292 4.932 4.640 0.000 0.000 0.221 634 D C 0.887 177.202 176.300 0.024 0.000 1.173 634 D CA 0.374 54.389 54.000 0.025 0.000 0.831 634 D CB 0.191 41.002 40.800 0.019 0.000 1.001 634 D HN 0.735 nan 8.370 nan 0.000 0.499 635 V N 1.084 121.010 119.914 0.020 0.000 2.614 635 V HA 0.486 4.606 4.120 0.000 0.000 0.291 635 V C 0.620 176.738 176.094 0.040 0.000 1.049 635 V CA -0.334 61.977 62.300 0.018 0.000 1.038 635 V CB 0.875 32.698 31.823 0.000 0.000 0.980 635 V HN 0.305 nan 8.190 nan 0.000 0.481 636 A N 5.106 127.952 122.820 0.044 0.000 3.051 636 A HA 0.522 4.842 4.320 0.000 0.000 0.257 636 A C 0.456 178.095 177.584 0.093 0.000 1.785 636 A CA 0.518 52.598 52.037 0.072 0.000 1.420 636 A CB -0.636 18.400 19.000 0.060 0.000 1.063 636 A HN 0.980 nan 8.150 nan 0.000 0.630 637 T N -0.485 114.128 114.554 0.099 0.000 2.841 637 T HA 0.704 5.054 4.350 0.000 0.000 0.296 637 T C -1.351 173.439 174.700 0.149 0.000 1.166 637 T CA -0.426 61.724 62.100 0.085 0.000 1.007 637 T CB 1.139 69.997 68.868 -0.017 0.000 1.253 637 T HN 0.865 nan 8.240 nan 0.000 0.511 638 Y N -0.384 119.871 120.300 -0.076 0.000 2.609 638 Y HA 0.789 5.339 4.550 0.000 0.000 0.336 638 Y C -1.472 174.318 175.900 -0.184 0.000 1.129 638 Y CA -1.205 56.775 58.100 -0.199 0.000 1.040 638 Y CB 1.019 39.276 38.460 -0.339 0.000 1.310 638 Y HN 0.364 nan 8.280 nan 0.000 0.460 639 D N 1.273 121.572 120.400 -0.169 0.000 2.269 639 D HA 0.622 5.262 4.640 0.000 0.000 0.244 639 D C -1.150 175.097 176.300 -0.089 0.000 0.992 639 D CA -0.487 53.418 54.000 -0.158 0.000 0.894 639 D CB 2.709 43.451 40.800 -0.098 0.000 1.248 639 D HN 0.487 nan 8.370 nan 0.000 0.468 640 V N 1.937 121.827 119.914 -0.040 0.000 2.531 640 V HA 0.398 4.518 4.120 0.000 0.000 0.301 640 V C -0.276 175.821 176.094 0.005 0.000 1.034 640 V CA -0.743 61.582 62.300 0.042 0.000 0.865 640 V CB 1.739 33.629 31.823 0.111 0.000 0.995 640 V HN 0.321 nan 8.190 nan 0.000 0.424 641 L N 3.508 124.737 121.223 0.011 0.000 2.329 641 L HA 0.721 5.061 4.340 0.000 0.000 0.279 641 L C 0.081 176.966 176.870 0.026 0.000 1.014 641 L CA -0.211 54.627 54.840 -0.002 0.000 0.814 641 L CB 1.990 44.033 42.059 -0.027 0.000 1.257 641 L HN 0.688 nan 8.230 nan 0.000 0.424 642 S N 1.496 117.210 115.700 0.023 0.000 2.513 642 S HA 0.958 5.428 4.470 0.000 0.000 0.299 642 S C -0.443 174.176 174.600 0.032 0.000 1.087 642 S CA -0.109 58.112 58.200 0.035 0.000 1.012 642 S CB 1.901 65.119 63.200 0.030 0.000 1.044 642 S HN 0.898 nan 8.310 nan 0.000 0.485 643 G N 1.861 110.686 108.800 0.043 0.000 2.451 643 G HA2 0.420 4.380 3.960 0.000 0.000 0.292 643 G HA3 0.420 4.380 3.960 0.000 0.000 0.292 643 G C -2.078 172.851 174.900 0.048 0.000 1.427 643 G CA -0.682 44.442 45.100 0.040 0.000 0.792 643 G HN 0.739 nan 8.290 nan 0.000 0.498 644 E N -0.152 120.073 120.200 0.041 0.000 2.171 644 E HA 0.558 4.908 4.350 0.000 0.000 0.271 644 E C -0.281 176.342 176.600 0.038 0.000 0.916 644 E CA -0.743 55.682 56.400 0.043 0.000 0.774 644 E CB 1.086 30.806 29.700 0.034 0.000 1.128 644 E HN 0.413 nan 8.360 nan 0.000 0.403 645 R N 2.647 123.177 120.500 0.049 0.000 2.255 645 R HA 0.333 4.673 4.340 0.000 0.000 0.326 645 R C -0.842 175.477 176.300 0.032 0.000 0.986 645 R CA -0.519 55.605 56.100 0.040 0.000 0.847 645 R CB 1.715 32.062 30.300 0.077 0.000 1.111 645 R HN 0.372 nan 8.270 nan 0.000 0.452 646 T N 2.934 117.494 114.554 0.010 0.000 2.788 646 T HA 0.236 4.586 4.350 0.000 0.000 0.296 646 T C -0.685 174.017 174.700 0.003 0.000 1.009 646 T CA -0.780 61.325 62.100 0.008 0.000 0.949 646 T CB 0.865 69.735 68.868 0.003 0.000 0.946 646 T HN 0.381 nan 8.240 nan 0.000 0.453 647 D N 1.788 122.194 120.400 0.011 0.000 2.269 647 D HA 0.529 5.169 4.640 0.000 0.000 0.244 647 D C -0.510 175.785 176.300 -0.008 0.000 0.992 647 D CA -0.524 53.483 54.000 0.012 0.000 0.894 647 D CB 2.051 42.869 40.800 0.031 0.000 1.248 647 D HN 0.187 nan 8.370 nan 0.000 0.468 648 V N 2.095 122.003 119.914 -0.010 0.000 2.384 648 V HA 0.293 4.413 4.120 0.000 0.000 0.287 648 V C -0.507 175.556 176.094 -0.051 0.000 1.020 648 V CA -0.712 61.575 62.300 -0.022 0.000 0.850 648 V CB 1.283 33.098 31.823 -0.013 0.000 0.987 648 V HN 0.291 nan 8.190 nan 0.000 0.436 649 L N 5.937 127.112 121.223 -0.079 0.000 2.325 649 L HA 0.638 4.978 4.340 0.000 0.000 0.278 649 L C 0.229 177.126 176.870 0.046 0.000 1.023 649 L CA -0.216 54.534 54.840 -0.150 0.000 0.811 649 L CB 1.600 43.393 42.059 -0.443 0.000 1.249 649 L HN 0.512 nan 8.230 nan 0.000 0.431 650 R N 2.713 123.258 120.500 0.074 0.000 2.534 650 R HA 0.450 4.790 4.340 0.000 0.000 0.301 650 R C -0.496 175.905 176.300 0.168 0.000 0.961 650 R CA -1.002 55.171 56.100 0.122 0.000 0.871 650 R CB 1.954 32.272 30.300 0.030 0.000 1.170 650 R HN 0.532 nan 8.270 nan 0.000 0.446 651 R N 1.141 121.727 120.500 0.144 0.000 2.538 651 R HA 0.126 4.466 4.340 0.000 0.000 0.282 651 R C -0.435 175.785 176.300 -0.132 0.000 1.009 651 R CA 0.475 56.490 56.100 -0.142 0.000 1.063 651 R CB 0.620 30.860 30.300 -0.101 0.000 0.945 651 R HN 0.585 nan 8.270 nan 0.000 0.414 652 A N 2.664 125.363 122.820 -0.202 0.000 2.446 652 A HA 0.550 4.870 4.320 0.000 0.000 0.282 652 A C 0.438 177.948 177.584 -0.122 0.000 1.102 652 A CA 0.040 52.011 52.037 -0.110 0.000 0.737 652 A CB 1.319 20.288 19.000 -0.052 0.000 1.212 652 A HN 0.884 nan 8.150 nan 0.000 0.434 653 G N 2.887 111.629 108.800 -0.098 0.000 2.591 653 G HA2 -0.319 3.641 3.960 0.000 0.000 0.298 653 G HA3 -0.319 3.641 3.960 0.000 0.000 0.298 653 G C 0.415 175.238 174.900 -0.128 0.000 1.195 653 G CA 1.261 46.309 45.100 -0.087 0.000 0.989 653 G HN 1.593 nan 8.290 nan 0.000 0.551 654 D N 0.420 120.753 120.400 -0.112 0.000 2.368 654 D HA 0.535 5.175 4.640 0.000 0.000 0.218 654 D C 0.967 177.159 176.300 -0.180 0.000 1.112 654 D CA 1.079 55.001 54.000 -0.130 0.000 0.834 654 D CB 0.732 41.492 40.800 -0.066 0.000 0.953 654 D HN 0.533 nan 8.370 nan 0.000 0.505 655 S N -1.486 114.074 115.700 -0.234 0.000 3.605 655 S HA 0.765 5.235 4.470 0.000 0.000 0.301 655 S C -1.616 172.619 174.600 -0.608 0.000 1.083 655 S CA -0.714 57.344 58.200 -0.237 0.000 1.109 655 S CB 0.544 63.808 63.200 0.107 0.000 1.364 655 S HN 0.027 nan 8.310 nan 0.000 0.758 656 F N 0.529 120.441 119.950 -0.064 0.000 2.613 656 F HA 0.712 5.239 4.527 0.000 0.000 0.314 656 F C -1.036 174.661 175.800 -0.172 0.000 1.075 656 F CA -0.788 57.020 58.000 -0.318 0.000 0.945 656 F CB 1.540 40.012 39.000 -0.881 0.000 1.310 656 F HN 0.233 nan 8.300 nan 0.000 0.467 657 L N 1.845 123.071 121.223 0.006 0.000 2.370 657 L HA 0.528 4.869 4.340 0.000 0.000 0.266 657 L C -0.543 176.281 176.870 -0.078 0.000 1.002 657 L CA -0.961 53.906 54.840 0.046 0.000 0.818 657 L CB 1.983 44.066 42.059 0.040 0.000 1.325 657 L HN 0.647 nan 8.230 nan 0.000 0.418 658 M N 2.059 121.663 119.600 0.007 0.000 2.105 658 M HA 0.400 4.880 4.480 0.000 0.000 0.350 658 M C 0.543 176.861 176.300 0.030 0.000 1.308 658 M CA -0.116 55.188 55.300 0.006 0.000 1.108 658 M CB 1.164 33.870 32.600 0.176 0.000 1.622 658 M HN 0.775 nan 8.290 nan 0.000 0.468 659 A N 5.306 128.136 122.820 0.016 0.000 2.044 659 A HA 0.201 4.521 4.320 0.000 0.000 0.213 659 A C 0.585 178.200 177.584 0.051 0.000 1.169 659 A CA 0.618 52.672 52.037 0.028 0.000 0.724 659 A CB 0.354 19.360 19.000 0.010 0.000 0.840 659 A HN 0.734 nan 8.150 nan 0.000 0.463 660 K N -0.659 119.773 120.400 0.054 0.000 2.557 660 K HA 0.504 4.824 4.320 0.000 0.000 0.257 660 K C -1.512 175.120 176.600 0.052 0.000 0.933 660 K CA -0.647 55.674 56.287 0.057 0.000 0.820 660 K CB 1.729 34.245 32.500 0.026 0.000 1.330 660 K HN 0.262 nan 8.250 nan 0.000 0.432 661 R N 2.892 123.404 120.500 0.020 0.000 2.604 661 R HA 0.500 4.840 4.340 0.000 0.000 0.281 661 R C -1.868 174.316 176.300 -0.192 0.000 1.020 661 R CA -0.645 55.408 56.100 -0.079 0.000 0.899 661 R CB 2.015 32.250 30.300 -0.108 0.000 1.205 661 R HN 0.293 nan 8.270 nan 0.000 0.450 662 V N 4.852 124.686 119.914 -0.134 0.000 2.407 662 V HA 0.356 4.476 4.120 0.000 0.000 0.291 662 V C -0.554 175.477 176.094 -0.105 0.000 1.018 662 V CA -0.779 61.449 62.300 -0.120 0.000 0.842 662 V CB 1.806 33.600 31.823 -0.048 0.000 0.996 662 V HN 0.532 nan 8.190 nan 0.000 0.426 663 V N 6.463 126.303 119.914 -0.124 0.000 2.304 663 V HA 0.358 4.478 4.120 0.000 0.000 0.269 663 V C -0.229 175.867 176.094 0.002 0.000 1.036 663 V CA -0.432 61.839 62.300 -0.048 0.000 0.840 663 V CB 1.262 33.065 31.823 -0.034 0.000 1.036 663 V HN 0.610 nan 8.190 nan 0.000 0.466 664 L N 6.943 128.174 121.223 0.014 0.000 2.259 664 L HA 0.498 4.838 4.340 0.000 0.000 0.288 664 L C -0.160 176.730 176.870 0.034 0.000 1.051 664 L CA 0.251 55.108 54.840 0.028 0.000 0.824 664 L CB 0.743 42.815 42.059 0.022 0.000 1.206 664 L HN 0.474 nan 8.230 nan 0.000 0.429 665 L N 3.840 125.088 121.223 0.042 0.000 2.395 665 L HA 0.253 4.593 4.340 0.000 0.000 0.269 665 L C 0.418 177.306 176.870 0.030 0.000 1.133 665 L CA -0.453 54.406 54.840 0.032 0.000 0.812 665 L CB 0.508 42.579 42.059 0.020 0.000 1.125 665 L HN 0.501 nan 8.230 nan 0.000 0.452 666 D N 2.904 123.317 120.400 0.023 0.000 3.038 666 D HA 0.111 4.751 4.640 0.000 0.000 0.243 666 D C -0.102 176.207 176.300 0.016 0.000 1.245 666 D CA 0.387 54.399 54.000 0.020 0.000 0.871 666 D CB 0.301 41.112 40.800 0.018 0.000 1.089 666 D HN 0.521 nan 8.370 nan 0.000 0.464 667 Q N -0.994 118.817 119.800 0.019 0.000 2.416 667 Q HA 0.282 4.622 4.340 0.000 0.000 0.281 667 Q C 0.785 176.805 176.000 0.034 0.000 1.067 667 Q CA -0.610 55.201 55.803 0.014 0.000 0.809 667 Q CB 2.211 30.946 28.738 -0.005 0.000 1.418 667 Q HN 0.073 nan 8.270 nan 0.000 0.411 668 T N -3.230 111.344 114.554 0.034 0.000 3.146 668 T HA 0.075 4.425 4.350 0.000 0.000 0.235 668 T C 0.818 175.558 174.700 0.066 0.000 0.985 668 T CA 0.249 62.383 62.100 0.057 0.000 1.265 668 T CB -0.262 68.630 68.868 0.040 0.000 0.946 668 T HN 0.431 nan 8.240 nan 0.000 0.418 669 T N 4.321 118.896 114.554 0.036 0.000 2.799 669 T HA 0.381 4.732 4.350 0.000 0.000 0.296 669 T C 0.050 174.743 174.700 -0.012 0.000 0.947 669 T CA -0.386 61.728 62.100 0.022 0.000 1.141 669 T CB -0.105 68.770 68.868 0.012 0.000 0.891 669 T HN 0.197 nan 8.240 nan 0.000 0.533 670 I N 4.061 124.601 120.570 -0.050 0.000 2.529 670 I HA 0.143 4.313 4.170 0.000 0.000 0.284 670 I C 0.964 177.035 176.117 -0.076 0.000 1.082 670 I CA -0.116 61.121 61.300 -0.104 0.000 1.406 670 I CB 0.526 38.387 38.000 -0.231 0.000 1.405 670 I HN 0.700 nan 8.210 nan 0.000 0.548 671 M N 5.010 124.567 119.600 -0.071 0.000 3.123 671 M HA 0.164 4.644 4.480 0.000 0.000 0.283 671 M C 0.084 176.343 176.300 -0.068 0.000 1.191 671 M CA 0.113 55.377 55.300 -0.060 0.000 1.012 671 M CB 0.234 32.799 32.600 -0.058 0.000 1.247 671 M HN 0.668 nan 8.290 nan 0.000 0.542 672 T N -1.494 113.012 114.554 -0.080 0.000 2.868 672 T HA 0.273 4.623 4.350 0.000 0.000 0.306 672 T C 0.798 175.437 174.700 -0.101 0.000 1.224 672 T CA -0.641 61.404 62.100 -0.091 0.000 1.012 672 T CB 0.990 69.767 68.868 -0.151 0.000 1.221 672 T HN 0.592 nan 8.240 nan 0.000 0.499 673 H N 1.706 120.750 119.070 -0.044 0.000 2.547 673 H HA 0.194 4.750 4.556 0.000 0.000 0.272 673 H C 0.102 175.417 175.328 -0.022 0.000 0.989 673 H CA 0.399 56.429 56.048 -0.030 0.000 1.214 673 H CB 0.019 29.767 29.762 -0.022 0.000 1.389 673 H HN 0.568 nan 8.280 nan 0.000 0.577 674 N N -0.147 118.305 118.700 -0.415 0.000 3.046 674 N HA 0.190 4.930 4.740 0.000 0.000 0.243 674 N C -1.468 173.911 175.510 -0.219 0.000 1.452 674 N CA -0.853 52.069 53.050 -0.212 0.000 0.882 674 N CB 0.761 39.183 38.487 -0.108 0.000 1.425 674 N HN 0.055 nan 8.380 nan 0.000 0.517 675 L N 0.505 121.653 121.223 -0.125 0.000 2.701 675 L HA 0.554 4.894 4.340 0.000 0.000 0.237 675 L C 0.941 177.761 176.870 -0.083 0.000 1.204 675 L CA -0.417 54.364 54.840 -0.099 0.000 1.109 675 L CB 0.225 42.252 42.059 -0.054 0.000 1.409 675 L HN 0.901 nan 8.230 nan 0.000 0.428 676 A N 1.585 124.342 122.820 -0.105 0.000 2.119 676 A HA 0.209 4.529 4.320 0.000 0.000 0.216 676 A C 0.866 178.389 177.584 -0.101 0.000 1.152 676 A CA 0.460 52.439 52.037 -0.096 0.000 0.708 676 A CB 0.066 19.023 19.000 -0.072 0.000 0.805 676 A HN 0.454 nan 8.150 nan 0.000 0.460 677 L N 0.542 121.726 121.223 -0.064 0.000 2.309 677 L HA 0.426 4.766 4.340 0.000 0.000 0.282 677 L C -0.451 176.410 176.870 -0.015 0.000 1.036 677 L CA -0.650 54.186 54.840 -0.007 0.000 0.806 677 L CB 1.640 43.718 42.059 0.032 0.000 1.220 677 L HN 0.138 nan 8.230 nan 0.000 0.429 678 I N 2.978 123.524 120.570 -0.040 0.000 2.496 678 I HA 0.141 4.311 4.170 0.000 0.000 0.285 678 I C 0.355 176.545 176.117 0.122 0.000 1.080 678 I CA 0.294 61.513 61.300 -0.134 0.000 1.404 678 I CB 0.994 38.674 38.000 -0.534 0.000 1.403 678 I HN 0.586 nan 8.210 nan 0.000 0.539 679 M N 0.000 119.763 119.600 0.272 0.000 2.572 679 M HA 0.000 4.480 4.480 0.000 0.000 0.227 679 M CA 0.000 55.518 55.300 0.364 0.000 0.988 679 M CB 0.000 32.740 32.600 0.233 0.000 1.302 679 M HN 0.000 nan 8.290 nan 0.000 0.411