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 3hr4_1_C DATA FIRST_RESID 512 DATA SEQUENCE EIPLKVLVKA VLFACMLMRK TMASRVRVTI LFATETGKSE ALAWDLGALF DATA SEQUENCE SCAFNPKVVC MDKYRLSCLE EERLLLVVTS TFGNGDCPGN GEKLKKSLFM DATA SEQUENCE LKELNNKFRY AVFGLGSSMY PRFCAFAHDI DQKLSHLGAS QLTPMGEGDE DATA SEQUENCE LSGQEDAFRS WAVQTFKAAC ETFDVRGKQH IQIPKLYT 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 512 E HA 0.000 nan 4.350 nan 0.000 0.291 512 E C 0.000 176.597 176.600 -0.005 0.000 1.382 512 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 512 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 513 I N 2.581 123.148 120.570 -0.005 0.000 2.496 513 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 513 I C -1.863 174.252 176.117 -0.004 0.000 1.080 513 I CA -1.700 59.596 61.300 -0.006 0.000 1.404 513 I CB 0.834 38.831 38.000 -0.006 0.000 1.403 513 I HN 0.230 nan 8.210 nan 0.000 0.539 514 P HA 0.158 nan 4.420 nan 0.000 0.278 514 P C 0.725 178.025 177.300 -0.000 0.000 1.258 514 P CA -0.559 62.540 63.100 -0.002 0.000 0.811 514 P CB 1.625 33.324 31.700 -0.003 0.000 1.063 515 L N 1.075 122.299 121.223 0.001 0.000 1.971 515 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 515 L C 2.492 179.365 176.870 0.005 0.000 1.072 515 L CA 2.200 57.042 54.840 0.004 0.000 0.758 515 L CB -0.589 41.472 42.059 0.004 0.000 0.889 515 L HN 0.551 nan 8.230 nan 0.000 0.433 516 K N -1.096 119.307 120.400 0.004 0.000 2.362 516 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 516 K C 1.623 178.226 176.600 0.004 0.000 1.045 516 K CA 1.401 57.691 56.287 0.005 0.000 0.936 516 K CB -0.391 32.111 32.500 0.003 0.000 0.747 516 K HN 0.202 nan 8.250 nan 0.000 0.467 517 V N 1.426 121.341 119.914 0.001 0.000 2.391 517 V HA -0.145 3.975 4.120 -0.000 0.000 0.237 517 V C 2.151 178.246 176.094 0.001 0.000 1.046 517 V CA 0.887 63.186 62.300 -0.002 0.000 1.053 517 V CB -0.429 31.389 31.823 -0.008 0.000 0.704 517 V HN 0.273 nan 8.190 nan 0.000 0.475 518 L N 0.476 121.701 121.223 0.003 0.000 2.051 518 L HA -0.172 4.168 4.340 -0.000 0.000 0.214 518 L C 2.307 179.188 176.870 0.018 0.000 1.076 518 L CA 1.979 56.824 54.840 0.008 0.000 0.758 518 L CB -0.839 41.224 42.059 0.008 0.000 0.890 518 L HN 0.098 nan 8.230 nan 0.000 0.433 519 V N -0.217 119.707 119.914 0.018 0.000 2.392 519 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 519 V C 2.636 178.751 176.094 0.035 0.000 1.059 519 V CA 2.361 64.676 62.300 0.024 0.000 1.051 519 V CB -0.518 31.316 31.823 0.018 0.000 0.658 519 V HN 0.582 nan 8.190 nan 0.000 0.455 520 K N -0.372 120.048 120.400 0.032 0.000 2.228 520 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 520 K C 2.160 178.804 176.600 0.074 0.000 1.051 520 K CA 1.081 57.396 56.287 0.047 0.000 0.960 520 K CB -0.244 32.273 32.500 0.028 0.000 0.743 520 K HN 0.487 nan 8.250 nan 0.000 0.458 521 A N 1.065 123.915 122.820 0.050 0.000 1.968 521 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 521 A C 2.229 179.896 177.584 0.139 0.000 1.169 521 A CA 1.215 53.289 52.037 0.063 0.000 0.638 521 A CB -0.483 18.526 19.000 0.014 0.000 0.812 521 A HN 0.174 nan 8.150 nan 0.000 0.446 522 V N -0.447 119.525 119.914 0.096 0.000 2.591 522 V HA -0.066 4.054 4.120 -0.000 0.000 0.249 522 V C 2.046 178.196 176.094 0.093 0.000 1.053 522 V CA 1.666 64.019 62.300 0.089 0.000 1.068 522 V CB -0.204 31.651 31.823 0.053 0.000 0.689 522 V HN 0.562 nan 8.190 nan 0.000 0.462 523 L N -0.879 120.402 121.223 0.096 0.000 2.083 523 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 523 L C 2.333 179.259 176.870 0.093 0.000 1.083 523 L CA 2.469 57.355 54.840 0.077 0.000 0.752 523 L CB -0.450 41.653 42.059 0.073 0.000 0.899 523 L HN 0.514 nan 8.230 nan 0.000 0.433 524 F N 0.690 120.642 119.950 0.003 0.000 2.095 524 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 524 F C 2.364 178.166 175.800 0.002 0.000 1.104 524 F CA 1.734 59.735 58.000 0.002 0.000 1.232 524 F CB -0.456 38.544 39.000 0.002 0.000 0.987 524 F HN 0.096 nan 8.300 nan 0.000 0.475 525 A N -0.431 122.436 122.820 0.078 0.000 1.877 525 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 525 A C 2.354 179.884 177.584 -0.090 0.000 1.186 525 A CA 1.753 53.772 52.037 -0.029 0.000 0.620 525 A CB -1.670 17.383 19.000 0.088 0.000 0.822 525 A HN 0.592 nan 8.150 nan 0.000 0.443 526 C N -1.074 118.204 119.300 -0.036 0.000 2.413 526 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 526 C C 2.840 177.785 174.990 -0.075 0.000 1.248 526 C CA 1.415 60.411 59.018 -0.037 0.000 1.742 526 C CB -1.334 26.402 27.740 -0.006 0.000 2.017 526 C HN 0.653 nan 8.230 nan 0.000 0.481 527 M N -0.002 119.533 119.600 -0.108 0.000 2.149 527 M HA -0.154 4.325 4.480 -0.000 0.000 0.261 527 M C 2.046 178.243 176.300 -0.172 0.000 1.064 527 M CA 1.751 56.974 55.300 -0.129 0.000 1.102 527 M CB -0.307 32.207 32.600 -0.144 0.000 1.369 527 M HN 0.400 nan 8.290 nan 0.000 0.408 528 L N -1.175 119.892 121.223 -0.259 0.000 2.068 528 L HA -0.147 4.193 4.340 -0.000 0.000 0.204 528 L C 2.515 179.307 176.870 -0.131 0.000 1.076 528 L CA 0.629 55.328 54.840 -0.235 0.000 0.753 528 L CB -0.448 41.409 42.059 -0.337 0.000 0.910 528 L HN 0.325 nan 8.230 nan 0.000 0.439 529 M N -0.406 119.133 119.600 -0.103 0.000 2.279 529 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 529 M C 2.278 178.549 176.300 -0.047 0.000 1.062 529 M CA 1.366 56.631 55.300 -0.059 0.000 1.099 529 M CB -1.096 31.482 32.600 -0.036 0.000 1.394 529 M HN 0.205 nan 8.290 nan 0.000 0.426 530 R N 0.182 120.650 120.500 -0.053 0.000 2.083 530 R HA -0.222 4.117 4.340 -0.000 0.000 0.237 530 R C 2.095 178.373 176.300 -0.036 0.000 1.137 530 R CA 1.775 57.852 56.100 -0.038 0.000 0.951 530 R CB 0.027 30.302 30.300 -0.041 0.000 0.851 530 R HN 0.041 nan 8.270 nan 0.000 0.434 531 K N -0.219 120.151 120.400 -0.049 0.000 2.001 531 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 531 K C 2.174 178.751 176.600 -0.038 0.000 1.048 531 K CA 2.197 58.458 56.287 -0.043 0.000 0.932 531 K CB -0.601 31.867 32.500 -0.054 0.000 0.715 531 K HN 0.406 nan 8.250 nan 0.000 0.437 532 T N -1.166 113.362 114.554 -0.044 0.000 2.788 532 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 532 T C 1.906 176.586 174.700 -0.035 0.000 1.044 532 T CA 1.564 63.639 62.100 -0.042 0.000 1.139 532 T CB -0.225 68.616 68.868 -0.046 0.000 0.867 532 T HN 0.096 nan 8.240 nan 0.000 0.454 533 M N 1.927 121.511 119.600 -0.027 0.000 2.175 533 M HA 0.324 4.804 4.480 -0.000 0.000 0.264 533 M C 2.468 178.763 176.300 -0.009 0.000 1.063 533 M CA 1.345 56.636 55.300 -0.014 0.000 1.119 533 M CB -1.005 31.591 32.600 -0.006 0.000 1.377 533 M HN 0.407 nan 8.290 nan 0.000 0.415 534 A N -0.949 121.864 122.820 -0.012 0.000 2.024 534 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 534 A C 2.185 179.765 177.584 -0.006 0.000 1.164 534 A CA 2.066 54.099 52.037 -0.007 0.000 0.643 534 A CB -1.102 17.892 19.000 -0.010 0.000 0.806 534 A HN 0.680 nan 8.150 nan 0.000 0.451 535 S N -1.682 114.009 115.700 -0.015 0.000 2.535 535 S HA 0.262 4.732 4.470 -0.000 0.000 0.214 535 S C 0.873 175.459 174.600 -0.024 0.000 0.980 535 S CA -0.362 57.829 58.200 -0.016 0.000 0.907 535 S CB -0.009 63.178 63.200 -0.023 0.000 0.790 535 S HN 0.488 nan 8.310 nan 0.000 0.510 536 R N 0.828 121.311 120.500 -0.028 0.000 2.583 536 R HA 0.524 4.864 4.340 -0.000 0.000 0.268 536 R C -0.766 175.530 176.300 -0.007 0.000 1.101 536 R CA -0.370 55.702 56.100 -0.047 0.000 1.180 536 R CB 0.647 30.919 30.300 -0.047 0.000 1.128 536 R HN 0.134 nan 8.270 nan 0.000 0.568 537 V N 2.513 122.432 119.914 0.009 0.000 2.546 537 V HA 0.211 4.330 4.120 -0.000 0.000 0.284 537 V C 0.503 176.651 176.094 0.090 0.000 1.050 537 V CA -0.321 62.011 62.300 0.053 0.000 0.981 537 V CB 1.140 32.951 31.823 -0.020 0.000 0.990 537 V HN 0.620 nan 8.190 nan 0.000 0.474 538 R N 3.475 123.990 120.500 0.026 0.000 2.347 538 R HA 0.491 4.830 4.340 -0.000 0.000 0.304 538 R C -1.260 175.005 176.300 -0.059 0.000 1.072 538 R CA -0.162 55.941 56.100 0.005 0.000 0.980 538 R CB 0.841 31.145 30.300 0.007 0.000 0.986 538 R HN 0.566 nan 8.270 nan 0.000 0.448 539 V N 3.865 123.730 119.914 -0.082 0.000 2.604 539 V HA 0.343 4.463 4.120 -0.000 0.000 0.305 539 V C -0.293 175.692 176.094 -0.182 0.000 1.043 539 V CA -0.655 61.529 62.300 -0.194 0.000 0.888 539 V CB 2.338 33.990 31.823 -0.285 0.000 0.995 539 V HN 0.843 nan 8.190 nan 0.000 0.429 540 T N 5.730 120.154 114.554 -0.216 0.000 2.855 540 T HA 0.705 5.055 4.350 -0.000 0.000 0.281 540 T C -0.460 174.086 174.700 -0.258 0.000 1.007 540 T CA -0.243 61.741 62.100 -0.194 0.000 1.009 540 T CB 1.242 70.024 68.868 -0.142 0.000 0.983 540 T HN 0.413 nan 8.240 nan 0.000 0.455 541 I N 3.635 124.059 120.570 -0.243 0.000 2.439 541 I HA 0.355 4.525 4.170 -0.000 0.000 0.283 541 I C -0.774 175.245 176.117 -0.164 0.000 1.023 541 I CA -0.694 60.467 61.300 -0.232 0.000 1.100 541 I CB 1.344 39.179 38.000 -0.275 0.000 1.238 541 I HN 0.321 nan 8.210 nan 0.000 0.445 542 L N 6.829 127.967 121.223 -0.142 0.000 2.282 542 L HA 0.557 4.897 4.340 -0.000 0.000 0.288 542 L C -0.413 176.491 176.870 0.056 0.000 1.033 542 L CA -0.634 54.151 54.840 -0.092 0.000 0.807 542 L CB 0.868 42.760 42.059 -0.279 0.000 1.209 542 L HN 0.453 nan 8.230 nan 0.000 0.423 543 F N 1.607 121.468 119.950 -0.150 0.000 2.639 543 F HA 0.988 5.515 4.527 -0.000 0.000 0.339 543 F C -0.542 175.239 175.800 -0.031 0.000 1.071 543 F CA -1.711 56.237 58.000 -0.087 0.000 0.994 543 F CB 1.612 40.559 39.000 -0.087 0.000 1.341 543 F HN 0.443 nan 8.300 nan 0.000 0.498 544 A N 0.695 123.466 122.820 -0.081 0.000 2.565 544 A HA 0.641 4.961 4.320 -0.000 0.000 0.298 544 A C -0.972 176.613 177.584 0.001 0.000 1.062 544 A CA 0.057 51.997 52.037 -0.162 0.000 0.723 544 A CB 1.066 20.059 19.000 -0.013 0.000 1.282 544 A HN 1.385 nan 8.150 nan 0.000 0.400 545 T N -0.161 114.370 114.554 -0.038 0.000 2.769 545 T HA 0.610 4.959 4.350 -0.000 0.000 0.306 545 T C -0.596 174.046 174.700 -0.097 0.000 1.400 545 T CA -0.124 61.978 62.100 0.003 0.000 1.007 545 T CB 1.528 70.468 68.868 0.120 0.000 1.392 545 T HN 0.535 nan 8.240 nan 0.000 0.500 546 E N 0.449 120.586 120.200 -0.105 0.000 2.870 546 E HA 0.122 4.472 4.350 -0.000 0.000 0.185 546 E C 1.716 178.272 176.600 -0.073 0.000 1.084 546 E CA 1.147 57.420 56.400 -0.210 0.000 1.246 546 E CB -0.647 28.787 29.700 -0.443 0.000 1.382 546 E HN 0.809 nan 8.360 nan 0.000 0.492 547 T N -0.393 114.163 114.554 0.004 0.000 3.361 547 T HA 0.250 4.599 4.350 -0.000 0.000 0.251 547 T C 1.013 175.733 174.700 0.034 0.000 1.131 547 T CA 0.511 62.633 62.100 0.036 0.000 1.001 547 T CB -0.696 68.216 68.868 0.073 0.000 1.003 547 T HN 0.377 nan 8.240 nan 0.000 0.558 548 G N 1.490 110.311 108.800 0.034 0.000 2.342 548 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.267 548 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.267 548 G C 0.223 175.156 174.900 0.054 0.000 0.922 548 G CA 0.388 45.522 45.100 0.057 0.000 1.342 548 G HN 0.610 nan 8.290 nan 0.000 0.430 549 K N -0.310 120.128 120.400 0.063 0.000 2.864 549 K HA 0.118 4.438 4.320 -0.000 0.000 0.192 549 K C 2.249 178.862 176.600 0.021 0.000 1.576 549 K CA 0.328 56.637 56.287 0.036 0.000 1.283 549 K CB -0.055 32.467 32.500 0.036 0.000 1.778 549 K HN 0.192 nan 8.250 nan 0.000 0.611 550 S N 2.010 117.742 115.700 0.054 0.000 2.537 550 S HA -0.131 4.339 4.470 -0.000 0.000 0.240 550 S C 1.584 176.233 174.600 0.082 0.000 0.981 550 S CA 1.203 59.431 58.200 0.045 0.000 0.948 550 S CB -0.048 63.207 63.200 0.092 0.000 0.759 550 S HN 0.311 nan 8.310 nan 0.000 0.531 551 E N 1.500 121.779 120.200 0.131 0.000 2.042 551 E HA 0.008 4.358 4.350 -0.000 0.000 0.189 551 E C 2.241 178.863 176.600 0.037 0.000 0.974 551 E CA 0.721 57.149 56.400 0.047 0.000 0.806 551 E CB -0.283 29.537 29.700 0.199 0.000 0.769 551 E HN 0.404 nan 8.360 nan 0.000 0.451 552 A N 1.758 124.611 122.820 0.055 0.000 1.873 552 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 552 A C 2.218 179.814 177.584 0.020 0.000 1.193 552 A CA 1.415 53.486 52.037 0.056 0.000 0.629 552 A CB -0.975 18.029 19.000 0.006 0.000 0.826 552 A HN 0.371 nan 8.150 nan 0.000 0.447 553 L N -0.974 120.177 121.223 -0.121 0.000 2.642 553 L HA -0.127 4.213 4.340 -0.000 0.000 0.236 553 L C 2.570 179.269 176.870 -0.284 0.000 1.169 553 L CA 0.506 55.125 54.840 -0.369 0.000 0.851 553 L CB -0.298 41.309 42.059 -0.754 0.000 0.968 553 L HN 0.508 nan 8.230 nan 0.000 0.453 554 A N -1.572 121.164 122.820 -0.139 0.000 2.014 554 A HA -0.071 4.249 4.320 -0.000 0.000 0.210 554 A C 1.969 179.437 177.584 -0.194 0.000 1.188 554 A CA -0.090 51.841 52.037 -0.177 0.000 0.731 554 A CB -0.356 18.441 19.000 -0.339 0.000 0.858 554 A HN 0.464 nan 8.150 nan 0.000 0.464 555 W N 0.826 122.033 121.300 -0.155 0.000 2.584 555 W HA -0.041 4.618 4.660 -0.000 0.000 0.264 555 W C 1.137 177.661 176.519 0.008 0.000 1.264 555 W CA 1.461 58.745 57.345 -0.101 0.000 1.306 555 W CB -0.183 29.200 29.460 -0.128 0.000 1.110 555 W HN 0.415 nan 8.180 nan 0.000 0.606 556 D N 0.190 120.733 120.400 0.238 0.000 2.075 556 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 556 D C 2.151 178.653 176.300 0.336 0.000 0.985 556 D CA 1.192 55.380 54.000 0.314 0.000 0.834 556 D CB -0.646 40.385 40.800 0.386 0.000 0.987 556 D HN -0.144 nan 8.370 nan 0.000 0.452 557 L N 0.650 122.090 121.223 0.363 0.000 2.010 557 L HA -0.154 4.186 4.340 -0.000 0.000 0.219 557 L C 2.220 179.168 176.870 0.131 0.000 1.077 557 L CA 2.446 57.460 54.840 0.290 0.000 0.773 557 L CB -1.135 41.069 42.059 0.241 0.000 0.892 557 L HN 0.181 nan 8.230 nan 0.000 0.436 558 G N -1.757 107.049 108.800 0.009 0.000 2.422 558 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 558 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 558 G C 1.589 176.531 174.900 0.069 0.000 1.146 558 G CA 0.871 45.960 45.100 -0.019 0.000 0.769 558 G HN 0.680 nan 8.290 nan 0.000 0.547 559 A N 0.285 123.163 122.820 0.096 0.000 1.972 559 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 559 A C 2.331 179.901 177.584 -0.024 0.000 1.169 559 A CA 1.290 53.375 52.037 0.081 0.000 0.635 559 A CB -0.342 18.742 19.000 0.140 0.000 0.810 559 A HN 0.384 nan 8.150 nan 0.000 0.446 560 L N -1.872 119.301 121.223 -0.084 0.000 2.005 560 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 560 L C 2.260 178.802 176.870 -0.546 0.000 1.072 560 L CA 1.669 56.231 54.840 -0.463 0.000 0.744 560 L CB -0.372 41.306 42.059 -0.636 0.000 0.895 560 L HN 0.393 nan 8.230 nan 0.000 0.433 561 F N 0.547 120.283 119.950 -0.357 0.000 2.408 561 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 561 F C 2.748 178.584 175.800 0.059 0.000 1.090 561 F CA 1.178 59.129 58.000 -0.083 0.000 1.427 561 F CB -0.626 38.371 39.000 -0.004 0.000 1.070 561 F HN 0.236 nan 8.300 nan 0.000 0.549 562 S N -2.672 113.081 115.700 0.088 0.000 2.660 562 S HA -0.101 4.368 4.470 -0.000 0.000 0.228 562 S C 1.667 176.272 174.600 0.008 0.000 0.966 562 S CA 0.487 58.731 58.200 0.072 0.000 0.940 562 S CB -1.298 61.929 63.200 0.047 0.000 0.773 562 S HN 0.369 nan 8.310 nan 0.000 0.535 563 C N 0.333 119.594 119.300 -0.065 0.000 2.673 563 C HA 0.665 5.125 4.460 -0.000 0.000 0.264 563 C C 2.356 177.375 174.990 0.048 0.000 1.304 563 C CA 0.282 59.265 59.018 -0.059 0.000 1.727 563 C CB -0.883 26.734 27.740 -0.205 0.000 1.932 563 C HN 0.813 nan 8.230 nan 0.000 0.563 564 A N -1.970 120.905 122.820 0.092 0.000 2.377 564 A HA 0.544 4.864 4.320 -0.000 0.000 0.174 564 A C 0.231 177.545 177.584 -0.449 0.000 1.663 564 A CA 0.127 52.053 52.037 -0.185 0.000 1.219 564 A CB 0.138 18.942 19.000 -0.327 0.000 1.499 564 A HN 0.300 nan 8.150 nan 0.000 0.481 565 F N -0.286 119.697 119.950 0.056 0.000 2.790 565 F HA 0.579 5.106 4.527 -0.000 0.000 0.386 565 F C 0.219 176.035 175.800 0.026 0.000 1.206 565 F CA -1.139 56.875 58.000 0.024 0.000 1.109 565 F CB 0.590 39.637 39.000 0.077 0.000 1.469 565 F HN 0.031 nan 8.300 nan 0.000 0.513 566 N N 2.000 120.849 118.700 0.248 0.000 2.776 566 N HA 0.374 5.114 4.740 -0.000 0.000 0.245 566 N C -3.200 172.358 175.510 0.081 0.000 1.121 566 N CA -2.157 50.963 53.050 0.118 0.000 0.852 566 N CB 0.975 39.502 38.487 0.066 0.000 1.142 566 N HN 0.113 nan 8.380 nan 0.000 0.514 567 P HA 0.486 nan 4.420 nan 0.000 0.283 567 P C -1.206 176.064 177.300 -0.049 0.000 1.278 567 P CA -0.570 62.517 63.100 -0.022 0.000 0.834 567 P CB 1.724 33.406 31.700 -0.030 0.000 1.150 568 K N 0.176 120.510 120.400 -0.109 0.000 2.589 568 K HA 0.321 4.641 4.320 -0.000 0.000 0.253 568 K C -1.540 174.927 176.600 -0.222 0.000 0.974 568 K CA -0.576 55.639 56.287 -0.120 0.000 0.835 568 K CB 1.189 33.662 32.500 -0.044 0.000 1.272 568 K HN 0.077 nan 8.250 nan 0.000 0.444 569 V N 4.674 124.342 119.914 -0.409 0.000 2.397 569 V HA 0.267 4.387 4.120 -0.000 0.000 0.262 569 V C -0.195 175.712 176.094 -0.313 0.000 1.047 569 V CA -0.590 61.323 62.300 -0.645 0.000 1.003 569 V CB 0.607 31.428 31.823 -1.669 0.000 1.037 569 V HN 0.423 nan 8.190 nan 0.000 0.480 570 V N 4.679 124.552 119.914 -0.069 0.000 2.459 570 V HA 0.318 4.437 4.120 -0.000 0.000 0.295 570 V C 0.215 176.437 176.094 0.214 0.000 1.029 570 V CA -0.636 61.729 62.300 0.108 0.000 0.874 570 V CB 1.817 33.688 31.823 0.080 0.000 0.985 570 V HN 0.947 nan 8.190 nan 0.000 0.438 571 C N 6.119 125.521 119.300 0.169 0.000 2.514 571 C HA 0.314 4.774 4.460 -0.000 0.000 0.392 571 C C 2.027 176.892 174.990 -0.209 0.000 1.294 571 C CA -0.356 58.448 59.018 -0.356 0.000 1.957 571 C CB -0.180 27.292 27.740 -0.447 0.000 2.541 571 C HN 1.002 nan 8.230 nan 0.000 0.569 572 M N 3.311 122.740 119.600 -0.284 0.000 2.147 572 M HA -0.247 4.233 4.480 -0.000 0.000 0.253 572 M C 1.689 177.970 176.300 -0.033 0.000 1.075 572 M CA 2.923 58.138 55.300 -0.141 0.000 1.085 572 M CB -0.885 31.637 32.600 -0.130 0.000 1.305 572 M HN 0.925 nan 8.290 nan 0.000 0.409 573 D N 0.425 120.778 120.400 -0.078 0.000 2.127 573 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 573 D C 1.064 177.374 176.300 0.016 0.000 1.000 573 D CA 1.361 55.340 54.000 -0.035 0.000 0.839 573 D CB -0.548 40.214 40.800 -0.063 0.000 0.955 573 D HN 0.126 nan 8.370 nan 0.000 0.446 574 K N -0.208 120.205 120.400 0.021 0.000 3.077 574 K HA 0.048 4.368 4.320 -0.000 0.000 0.269 574 K C -0.898 175.779 176.600 0.127 0.000 0.973 574 K CA -0.033 56.288 56.287 0.056 0.000 1.162 574 K CB -1.048 31.487 32.500 0.059 0.000 1.079 574 K HN 0.429 nan 8.250 nan 0.000 0.456 575 Y N 0.637 120.915 120.300 -0.037 0.000 2.350 575 Y HA 0.249 4.799 4.550 -0.000 0.000 0.338 575 Y C -0.220 175.665 175.900 -0.026 0.000 0.961 575 Y CA -1.404 56.677 58.100 -0.032 0.000 1.100 575 Y CB 1.017 39.451 38.460 -0.043 0.000 1.179 575 Y HN -0.104 nan 8.280 nan 0.000 0.454 576 R N 7.311 127.539 120.500 -0.453 0.000 2.325 576 R HA 0.115 4.455 4.340 -0.000 0.000 0.323 576 R C 0.861 176.921 176.300 -0.401 0.000 1.177 576 R CA -0.153 55.754 56.100 -0.323 0.000 1.018 576 R CB 0.191 30.331 30.300 -0.265 0.000 1.070 576 R HN 0.862 nan 8.270 nan 0.000 0.495 577 L N 1.485 122.620 121.223 -0.147 0.000 2.151 577 L HA -0.307 4.033 4.340 -0.000 0.000 0.215 577 L C 2.204 179.034 176.870 -0.067 0.000 1.084 577 L CA 2.162 56.986 54.840 -0.027 0.000 0.764 577 L CB -1.467 40.600 42.059 0.015 0.000 0.891 577 L HN 0.529 nan 8.230 nan 0.000 0.435 578 S N 0.259 115.896 115.700 -0.104 0.000 2.370 578 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 578 S C 1.941 176.492 174.600 -0.081 0.000 1.033 578 S CA 1.208 59.363 58.200 -0.075 0.000 1.011 578 S CB -1.455 61.702 63.200 -0.073 0.000 0.852 578 S HN 0.654 nan 8.310 nan 0.000 0.457 579 C N 1.061 120.253 119.300 -0.180 0.000 2.511 579 C HA 0.445 4.905 4.460 -0.000 0.000 0.300 579 C C 1.971 176.935 174.990 -0.043 0.000 1.393 579 C CA -0.675 58.253 59.018 -0.151 0.000 1.637 579 C CB -2.327 25.258 27.740 -0.258 0.000 1.637 579 C HN 0.543 nan 8.230 nan 0.000 0.595 580 L N 0.317 121.573 121.223 0.054 0.000 2.313 580 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 580 L C 2.654 179.713 176.870 0.315 0.000 1.119 580 L CA 1.041 56.047 54.840 0.276 0.000 0.809 580 L CB -0.412 41.841 42.059 0.323 0.000 0.933 580 L HN 0.332 nan 8.230 nan 0.000 0.449 581 E N 0.406 120.702 120.200 0.160 0.000 2.482 581 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 581 E C 1.534 178.217 176.600 0.139 0.000 1.047 581 E CA 0.649 57.131 56.400 0.136 0.000 0.869 581 E CB 0.259 29.997 29.700 0.063 0.000 0.836 581 E HN 0.677 nan 8.360 nan 0.000 0.520 582 E N 0.200 120.472 120.200 0.119 0.000 2.460 582 E HA 0.031 4.381 4.350 -0.000 0.000 0.200 582 E C 0.613 177.272 176.600 0.098 0.000 1.011 582 E CA -0.213 56.240 56.400 0.088 0.000 0.912 582 E CB 0.241 29.964 29.700 0.039 0.000 0.953 582 E HN -0.151 nan 8.360 nan 0.000 0.494 583 E N 1.109 121.380 120.200 0.119 0.000 2.416 583 E HA 0.058 4.408 4.350 -0.000 0.000 0.254 583 E C 0.794 177.433 176.600 0.064 0.000 1.241 583 E CA 0.278 56.679 56.400 0.000 0.000 0.969 583 E CB 0.611 30.140 29.700 -0.285 0.000 0.999 583 E HN 0.158 nan 8.360 nan 0.000 0.481 584 R N 0.232 120.727 120.500 -0.008 0.000 2.702 584 R HA 0.257 4.596 4.340 -0.000 0.000 0.223 584 R C -0.549 175.858 176.300 0.180 0.000 0.953 584 R CA -0.309 55.886 56.100 0.158 0.000 1.068 584 R CB 0.484 30.884 30.300 0.168 0.000 1.600 584 R HN 0.298 nan 8.270 nan 0.000 0.602 585 L N 1.822 123.018 121.223 -0.044 0.000 2.580 585 L HA 0.428 4.767 4.340 -0.000 0.000 0.266 585 L C -1.805 174.916 176.870 -0.247 0.000 0.955 585 L CA -0.499 54.309 54.840 -0.054 0.000 0.886 585 L CB 2.124 44.148 42.059 -0.058 0.000 1.263 585 L HN -0.073 nan 8.230 nan 0.000 0.406 586 L N 6.549 127.608 121.223 -0.272 0.000 2.313 586 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 586 L C -1.118 175.680 176.870 -0.121 0.000 1.028 586 L CA -0.265 54.397 54.840 -0.298 0.000 0.871 586 L CB 1.064 42.831 42.059 -0.486 0.000 1.242 586 L HN 0.615 nan 8.230 nan 0.000 0.434 587 L N 5.437 126.554 121.223 -0.176 0.000 2.260 587 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 587 L C -0.193 176.650 176.870 -0.045 0.000 1.057 587 L CA -0.540 54.252 54.840 -0.080 0.000 0.811 587 L CB 1.661 43.580 42.059 -0.233 0.000 1.184 587 L HN 0.210 nan 8.230 nan 0.000 0.429 588 V N 4.645 124.580 119.914 0.035 0.000 2.459 588 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 588 V C -0.073 176.017 176.094 -0.005 0.000 1.029 588 V CA -0.595 61.689 62.300 -0.027 0.000 0.874 588 V CB 2.384 34.159 31.823 -0.080 0.000 0.985 588 V HN 0.421 nan 8.190 nan 0.000 0.438 589 V N 3.838 123.753 119.914 0.003 0.000 2.443 589 V HA 0.719 4.839 4.120 -0.000 0.000 0.293 589 V C -0.164 175.946 176.094 0.027 0.000 1.021 589 V CA -0.186 62.129 62.300 0.025 0.000 0.848 589 V CB 1.718 33.562 31.823 0.035 0.000 0.998 589 V HN 0.965 nan 8.190 nan 0.000 0.424 590 T N 2.780 117.319 114.554 -0.025 0.000 2.889 590 T HA 0.620 4.969 4.350 -0.000 0.000 0.315 590 T C -0.307 174.401 174.700 0.014 0.000 1.291 590 T CA 0.071 62.187 62.100 0.027 0.000 1.028 590 T CB 2.024 70.921 68.868 0.047 0.000 1.235 590 T HN 0.924 nan 8.240 nan 0.000 0.491 591 S N 1.748 117.498 115.700 0.084 0.000 2.745 591 S HA 0.807 5.277 4.470 -0.000 0.000 0.292 591 S C -0.416 174.265 174.600 0.135 0.000 1.133 591 S CA -0.553 57.684 58.200 0.060 0.000 0.998 591 S CB 1.481 64.723 63.200 0.069 0.000 1.087 591 S HN 0.728 nan 8.310 nan 0.000 0.551 592 T N 1.673 116.277 114.554 0.084 0.000 2.807 592 T HA 0.618 4.968 4.350 -0.000 0.000 0.279 592 T C -1.437 173.313 174.700 0.084 0.000 0.993 592 T CA -0.178 61.981 62.100 0.099 0.000 0.970 592 T CB 0.512 69.404 68.868 0.039 0.000 0.950 592 T HN 0.507 nan 8.240 nan 0.000 0.441 593 F N 1.358 121.224 119.950 -0.139 0.000 2.579 593 F HA 0.679 5.206 4.527 -0.000 0.000 0.324 593 F C 1.137 176.830 175.800 -0.178 0.000 1.058 593 F CA 0.692 58.587 58.000 -0.175 0.000 0.944 593 F CB 1.411 40.321 39.000 -0.149 0.000 1.245 593 F HN 0.790 nan 8.300 nan 0.000 0.477 594 G N 3.276 111.726 108.800 -0.583 0.000 2.675 594 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.312 594 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.312 594 G C -0.197 174.545 174.900 -0.264 0.000 1.186 594 G CA 0.714 45.601 45.100 -0.354 0.000 0.965 594 G HN 0.778 nan 8.290 nan 0.000 0.548 595 N N 1.482 120.107 118.700 -0.126 0.000 2.679 595 N HA 0.529 5.268 4.740 -0.000 0.000 0.302 595 N C 0.620 176.118 175.510 -0.019 0.000 1.941 595 N CA 1.263 54.274 53.050 -0.065 0.000 0.875 595 N CB 0.980 39.451 38.487 -0.027 0.000 1.278 595 N HN 1.935 nan 8.380 nan 0.000 0.490 596 G N 0.043 108.829 108.800 -0.022 0.000 2.132 596 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.234 596 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.234 596 G C -0.402 174.540 174.900 0.071 0.000 0.989 596 G CA -0.161 44.971 45.100 0.052 0.000 0.676 596 G HN 0.494 nan 8.290 nan 0.000 0.522 597 D N 0.015 120.415 120.400 0.001 0.000 2.253 597 D HA 0.582 5.222 4.640 -0.000 0.000 0.249 597 D C 1.307 177.488 176.300 -0.199 0.000 1.049 597 D CA 0.123 54.089 54.000 -0.057 0.000 0.929 597 D CB 0.782 41.560 40.800 -0.037 0.000 1.176 597 D HN 0.657 nan 8.370 nan 0.000 0.437 598 C N 2.022 120.998 119.300 -0.540 0.000 2.388 598 C HA 0.677 5.137 4.460 -0.000 0.000 0.362 598 C C -2.230 172.448 174.990 -0.521 0.000 1.266 598 C CA -1.844 56.525 59.018 -1.081 0.000 2.028 598 C CB 0.422 26.884 27.740 -2.129 0.000 2.440 598 C HN 0.437 nan 8.230 nan 0.000 0.547 599 P HA 0.178 nan 4.420 nan 0.000 0.269 599 P C 1.198 178.324 177.300 -0.290 0.000 1.217 599 P CA 0.642 63.545 63.100 -0.329 0.000 0.783 599 P CB 0.343 31.864 31.700 -0.298 0.000 0.898 600 G N 1.692 110.344 108.800 -0.248 0.000 2.501 600 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 600 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 600 G C 1.027 175.824 174.900 -0.171 0.000 1.114 600 G CA 0.653 45.643 45.100 -0.182 0.000 0.757 600 G HN 0.513 nan 8.290 nan 0.000 0.559 601 N N 0.429 119.008 118.700 -0.201 0.000 2.289 601 N HA 0.043 4.783 4.740 -0.000 0.000 0.184 601 N C 1.900 177.294 175.510 -0.192 0.000 1.016 601 N CA 1.328 54.252 53.050 -0.211 0.000 0.872 601 N CB -0.116 38.205 38.487 -0.277 0.000 0.973 601 N HN 0.320 nan 8.380 nan 0.000 0.433 602 G N -0.670 108.023 108.800 -0.179 0.000 3.342 602 G HA2 0.029 3.989 3.960 -0.000 0.000 0.252 602 G HA3 0.029 3.989 3.960 -0.000 0.000 0.252 602 G C 0.909 175.737 174.900 -0.119 0.000 1.011 602 G CA -0.302 44.731 45.100 -0.112 0.000 0.869 602 G HN 0.199 nan 8.290 nan 0.000 0.514 603 E N 0.977 121.076 120.200 -0.168 0.000 2.118 603 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 603 E C 2.155 178.718 176.600 -0.063 0.000 0.992 603 E CA 1.166 57.486 56.400 -0.133 0.000 0.804 603 E CB -0.003 29.622 29.700 -0.125 0.000 0.741 603 E HN 0.425 nan 8.360 nan 0.000 0.458 604 K N 0.042 120.408 120.400 -0.057 0.000 2.360 604 K HA -0.163 4.157 4.320 -0.000 0.000 0.201 604 K C 1.847 178.435 176.600 -0.019 0.000 1.046 604 K CA 0.729 56.997 56.287 -0.031 0.000 0.945 604 K CB 0.076 32.557 32.500 -0.031 0.000 0.750 604 K HN 0.150 nan 8.250 nan 0.000 0.464 605 L N 0.795 122.005 121.223 -0.022 0.000 2.316 605 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 605 L C 2.176 179.021 176.870 -0.042 0.000 1.070 605 L CA 1.065 55.897 54.840 -0.013 0.000 0.820 605 L CB -0.218 41.844 42.059 0.006 0.000 0.992 605 L HN 0.002 nan 8.230 nan 0.000 0.466 606 K N 0.020 120.418 120.400 -0.004 0.000 2.044 606 K HA -0.284 4.036 4.320 -0.000 0.000 0.210 606 K C 2.183 178.754 176.600 -0.049 0.000 1.049 606 K CA 1.954 58.245 56.287 0.007 0.000 0.927 606 K CB -0.099 32.474 32.500 0.122 0.000 0.713 606 K HN 0.221 nan 8.250 nan 0.000 0.443 607 K N 0.370 120.789 120.400 0.032 0.000 1.971 607 K HA -0.163 4.156 4.320 -0.000 0.000 0.221 607 K C 2.025 178.636 176.600 0.018 0.000 1.050 607 K CA 2.345 58.672 56.287 0.066 0.000 0.967 607 K CB -0.335 32.188 32.500 0.039 0.000 0.733 607 K HN 0.091 nan 8.250 nan 0.000 0.445 608 S N 1.580 117.273 115.700 -0.012 0.000 2.400 608 S HA -0.218 4.251 4.470 -0.000 0.000 0.234 608 S C 1.849 176.413 174.600 -0.060 0.000 1.049 608 S CA 1.502 59.691 58.200 -0.019 0.000 1.039 608 S CB -0.460 62.733 63.200 -0.012 0.000 0.856 608 S HN 0.260 nan 8.310 nan 0.000 0.465 609 L N 0.176 121.297 121.223 -0.171 0.000 1.892 609 L HA -0.178 4.162 4.340 -0.000 0.000 0.233 609 L C 2.075 178.799 176.870 -0.243 0.000 1.090 609 L CA 1.740 56.386 54.840 -0.323 0.000 0.821 609 L CB -0.818 40.819 42.059 -0.703 0.000 0.896 609 L HN 0.237 nan 8.230 nan 0.000 0.428 610 F N -0.836 119.129 119.950 0.025 0.000 2.118 610 F HA -0.417 4.110 4.527 -0.000 0.000 0.297 610 F C 2.531 178.346 175.800 0.025 0.000 1.061 610 F CA 1.337 59.352 58.000 0.025 0.000 1.268 610 F CB -1.113 37.906 39.000 0.032 0.000 1.019 610 F HN 0.204 nan 8.300 nan 0.000 0.492 611 M N 0.923 120.620 119.600 0.162 0.000 2.226 611 M HA -0.164 4.316 4.480 -0.000 0.000 0.257 611 M C 1.930 178.270 176.300 0.068 0.000 1.070 611 M CA 1.321 56.682 55.300 0.101 0.000 1.087 611 M CB -2.031 30.606 32.600 0.063 0.000 1.278 611 M HN 0.111 nan 8.290 nan 0.000 0.426 612 L N 1.987 123.232 121.223 0.037 0.000 2.825 612 L HA 0.280 4.620 4.340 -0.000 0.000 0.278 612 L C 1.242 178.135 176.870 0.038 0.000 1.125 612 L CA 0.850 55.704 54.840 0.024 0.000 1.023 612 L CB -2.562 39.499 42.059 0.004 0.000 1.377 612 L HN 0.501 nan 8.230 nan 0.000 0.471 613 K N 2.503 122.925 120.400 0.037 0.000 2.686 613 K HA 0.552 4.872 4.320 -0.000 0.000 0.244 613 K C 0.888 177.506 176.600 0.028 0.000 1.262 613 K CA 1.242 57.554 56.287 0.042 0.000 1.199 613 K CB -1.787 30.733 32.500 0.033 0.000 1.428 613 K HN 2.665 nan 8.250 nan 0.000 0.247 614 E N -3.067 117.150 120.200 0.028 0.000 4.734 614 E HA 0.269 4.618 4.350 -0.000 0.000 0.167 614 E C -0.001 176.590 176.600 -0.014 0.000 1.498 614 E CA 0.697 57.102 56.400 0.008 0.000 1.080 614 E CB -2.934 26.775 29.700 0.015 0.000 1.040 614 E HN 2.127 nan 8.360 nan 0.000 0.357 615 L N 1.130 122.333 121.223 -0.033 0.000 2.472 615 L HA 0.966 5.306 4.340 -0.000 0.000 0.256 615 L C 0.863 177.689 176.870 -0.074 0.000 1.111 615 L CA -0.331 54.485 54.840 -0.041 0.000 0.800 615 L CB 1.102 43.140 42.059 -0.035 0.000 1.286 615 L HN 0.936 nan 8.230 nan 0.000 0.479 616 N N -0.153 118.503 118.700 -0.074 0.000 2.875 616 N HA 0.174 4.914 4.740 -0.000 0.000 0.253 616 N C -0.243 175.218 175.510 -0.082 0.000 1.296 616 N CA -0.117 52.873 53.050 -0.100 0.000 0.816 616 N CB 1.426 39.871 38.487 -0.069 0.000 1.504 616 N HN 0.813 nan 8.380 nan 0.000 0.582 617 N N 1.252 119.878 118.700 -0.123 0.000 2.227 617 N HA 0.115 4.855 4.740 -0.000 0.000 0.196 617 N C -0.485 174.988 175.510 -0.062 0.000 1.142 617 N CA 0.176 53.201 53.050 -0.042 0.000 0.887 617 N CB 0.295 38.810 38.487 0.047 0.000 1.022 617 N HN 0.328 nan 8.380 nan 0.000 0.500 618 K N 0.595 120.878 120.400 -0.194 0.000 3.278 618 K HA -0.209 4.111 4.320 -0.000 0.000 0.270 618 K C -0.414 176.163 176.600 -0.039 0.000 0.955 618 K CA 0.572 56.760 56.287 -0.165 0.000 0.723 618 K CB -2.153 30.309 32.500 -0.063 0.000 1.382 618 K HN 0.350 nan 8.250 nan 0.000 0.461 619 F N -0.809 119.180 119.950 0.065 0.000 2.112 619 F HA 0.478 5.005 4.527 -0.000 0.000 0.268 619 F C 0.838 176.726 175.800 0.146 0.000 1.100 619 F CA -0.945 57.115 58.000 0.100 0.000 1.170 619 F CB 0.248 39.312 39.000 0.107 0.000 1.714 619 F HN -0.115 nan 8.300 nan 0.000 0.525 620 R N -0.549 120.382 120.500 0.718 0.000 2.778 620 R HA 0.537 4.877 4.340 -0.000 0.000 0.277 620 R C -1.633 174.987 176.300 0.534 0.000 0.977 620 R CA -0.781 55.639 56.100 0.534 0.000 0.950 620 R CB 2.100 32.558 30.300 0.262 0.000 1.165 620 R HN 0.845 nan 8.270 nan 0.000 0.474 621 Y N -1.912 118.512 120.300 0.207 0.000 2.744 621 Y HA 0.823 5.372 4.550 -0.000 0.000 0.330 621 Y C -1.896 174.089 175.900 0.142 0.000 1.263 621 Y CA -1.613 56.564 58.100 0.129 0.000 1.065 621 Y CB 1.181 39.763 38.460 0.204 0.000 1.306 621 Y HN 0.751 nan 8.280 nan 0.000 0.459 622 A N 0.697 123.515 122.820 -0.004 0.000 2.582 622 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 622 A C -2.305 175.479 177.584 0.333 0.000 1.059 622 A CA -0.491 51.602 52.037 0.094 0.000 0.705 622 A CB 1.042 20.179 19.000 0.228 0.000 1.279 622 A HN 1.094 nan 8.150 nan 0.000 0.404 623 V N 1.018 121.097 119.914 0.274 0.000 2.864 623 V HA 0.815 4.935 4.120 -0.000 0.000 0.314 623 V C -1.006 174.870 176.094 -0.364 0.000 1.073 623 V CA -0.555 61.756 62.300 0.018 0.000 0.956 623 V CB 1.887 33.677 31.823 -0.055 0.000 1.023 623 V HN 0.985 nan 8.190 nan 0.000 0.435 624 F N 1.649 121.200 119.950 -0.666 0.000 2.585 624 F HA 0.788 5.315 4.527 -0.000 0.000 0.319 624 F C 0.233 175.732 175.800 -0.503 0.000 1.165 624 F CA -0.308 57.163 58.000 -0.882 0.000 0.949 624 F CB 1.691 40.002 39.000 -1.149 0.000 1.218 624 F HN 0.640 nan 8.300 nan 0.000 0.453 625 G N 5.664 113.878 108.800 -0.978 0.000 2.416 625 G HA2 0.643 4.603 3.960 -0.000 0.000 0.329 625 G HA3 0.643 4.603 3.960 -0.000 0.000 0.329 625 G C -1.907 172.558 174.900 -0.724 0.000 1.173 625 G CA -0.655 44.037 45.100 -0.681 0.000 0.929 625 G HN 0.491 nan 8.290 nan 0.000 0.475 626 L N 0.682 121.688 121.223 -0.361 0.000 2.334 626 L HA 0.953 5.293 4.340 -0.000 0.000 0.270 626 L C 0.732 177.493 176.870 -0.182 0.000 1.018 626 L CA -0.069 54.644 54.840 -0.211 0.000 0.811 626 L CB 1.950 43.993 42.059 -0.027 0.000 1.271 626 L HN 0.962 nan 8.230 nan 0.000 0.443 627 G N -0.476 108.284 108.800 -0.066 0.000 2.340 627 G HA2 0.372 4.332 3.960 -0.000 0.000 0.298 627 G HA3 0.372 4.332 3.960 -0.000 0.000 0.298 627 G C -1.856 173.251 174.900 0.344 0.000 1.498 627 G CA -0.560 44.577 45.100 0.062 0.000 0.847 627 G HN 0.517 nan 8.290 nan 0.000 0.594 628 S N -0.922 115.045 115.700 0.444 0.000 2.541 628 S HA 0.529 4.999 4.470 -0.000 0.000 0.283 628 S C 1.472 176.314 174.600 0.404 0.000 1.196 628 S CA 0.425 58.872 58.200 0.413 0.000 1.062 628 S CB 1.006 64.424 63.200 0.362 0.000 1.009 628 S HN 1.717 nan 8.310 nan 0.000 0.502 629 S N 4.506 120.253 115.700 0.078 0.000 2.851 629 S HA 0.059 4.529 4.470 -0.000 0.000 0.227 629 S C 0.971 175.489 174.600 -0.138 0.000 0.958 629 S CA -0.014 58.029 58.200 -0.263 0.000 0.990 629 S CB -0.487 62.452 63.200 -0.434 0.000 0.790 629 S HN 0.825 nan 8.310 nan 0.000 0.509 630 M N 0.474 120.018 119.600 -0.093 0.000 2.371 630 M HA 0.364 4.844 4.480 -0.000 0.000 0.246 630 M C -1.245 174.785 176.300 -0.450 0.000 1.103 630 M CA -0.033 55.088 55.300 -0.298 0.000 1.010 630 M CB 0.311 32.658 32.600 -0.423 0.000 1.457 630 M HN 0.283 nan 8.290 nan 0.000 0.486 631 Y N -0.632 119.696 120.300 0.046 0.000 2.391 631 Y HA 0.410 4.960 4.550 -0.000 0.000 0.341 631 Y C -2.016 173.932 175.900 0.080 0.000 0.965 631 Y CA -2.040 56.094 58.100 0.057 0.000 1.067 631 Y CB 0.849 39.354 38.460 0.074 0.000 1.199 631 Y HN 0.016 nan 8.280 nan 0.000 0.450 632 P HA -0.171 nan 4.420 nan 0.000 0.215 632 P C 0.131 177.532 177.300 0.169 0.000 1.157 632 P CA 1.447 64.626 63.100 0.131 0.000 0.874 632 P CB 0.259 32.013 31.700 0.091 0.000 0.790 633 R N -0.571 120.039 120.500 0.182 0.000 4.496 633 R HA 0.182 4.521 4.340 -0.000 0.000 0.211 633 R C -0.304 176.135 176.300 0.232 0.000 1.738 633 R CA -0.416 55.782 56.100 0.164 0.000 1.528 633 R CB -1.944 28.418 30.300 0.103 0.000 1.414 633 R HN 0.100 nan 8.270 nan 0.000 0.812 634 F N 0.791 120.808 119.950 0.110 0.000 2.506 634 F HA 0.015 4.542 4.527 -0.000 0.000 0.369 634 F C 0.511 176.405 175.800 0.157 0.000 1.114 634 F CA -0.443 57.629 58.000 0.120 0.000 1.121 634 F CB -0.025 39.035 39.000 0.099 0.000 1.104 634 F HN 0.587 nan 8.300 nan 0.000 0.564 635 C N 3.984 123.097 119.300 -0.312 0.000 4.417 635 C HA -0.258 4.202 4.460 -0.000 0.000 0.284 635 C C 2.192 177.148 174.990 -0.057 0.000 1.379 635 C CA 0.433 59.227 59.018 -0.373 0.000 1.918 635 C CB -2.904 24.363 27.740 -0.788 0.000 1.280 635 C HN 1.061 nan 8.230 nan 0.000 0.783 636 A N -0.097 122.793 122.820 0.116 0.000 1.884 636 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 636 A C 1.531 179.218 177.584 0.171 0.000 1.197 636 A CA 2.391 54.540 52.037 0.186 0.000 0.637 636 A CB -0.644 18.441 19.000 0.142 0.000 0.827 636 A HN 0.911 nan 8.150 nan 0.000 0.450 637 F N 1.020 120.966 119.950 -0.007 0.000 2.126 637 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 637 F C 2.509 178.279 175.800 -0.050 0.000 1.096 637 F CA 1.043 59.038 58.000 -0.008 0.000 1.255 637 F CB -0.774 38.210 39.000 -0.025 0.000 0.997 637 F HN 0.252 nan 8.300 nan 0.000 0.479 638 A N -0.555 122.044 122.820 -0.367 0.000 1.933 638 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 638 A C 2.157 179.489 177.584 -0.418 0.000 1.175 638 A CA 1.696 53.415 52.037 -0.530 0.000 0.628 638 A CB -1.168 17.512 19.000 -0.533 0.000 0.814 638 A HN 0.582 nan 8.150 nan 0.000 0.444 639 H N 0.181 119.138 119.070 -0.188 0.000 2.389 639 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 639 H C 1.483 176.772 175.328 -0.065 0.000 1.081 639 H CA 1.513 57.500 56.048 -0.102 0.000 1.345 639 H CB -0.129 29.600 29.762 -0.055 0.000 1.393 639 H HN 0.493 nan 8.280 nan 0.000 0.520 640 D N 0.702 121.139 120.400 0.061 0.000 2.078 640 D HA -0.132 4.507 4.640 -0.000 0.000 0.193 640 D C 2.327 178.637 176.300 0.018 0.000 0.990 640 D CA 0.803 54.871 54.000 0.113 0.000 0.827 640 D CB -0.448 40.513 40.800 0.269 0.000 0.975 640 D HN 0.279 nan 8.370 nan 0.000 0.451 641 I N 1.492 121.951 120.570 -0.185 0.000 2.208 641 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 641 I C 1.700 177.729 176.117 -0.148 0.000 1.097 641 I CA 1.686 62.839 61.300 -0.244 0.000 1.363 641 I CB -0.403 37.328 38.000 -0.448 0.000 1.051 641 I HN -0.176 nan 8.210 nan 0.000 0.413 642 D N -0.369 119.973 120.400 -0.097 0.000 2.149 642 D HA -0.245 4.395 4.640 -0.000 0.000 0.198 642 D C 2.068 178.391 176.300 0.037 0.000 0.990 642 D CA 1.387 55.415 54.000 0.046 0.000 0.839 642 D CB -0.073 40.758 40.800 0.052 0.000 0.948 642 D HN 0.433 nan 8.370 nan 0.000 0.460 643 Q N 0.200 119.991 119.800 -0.015 0.000 1.967 643 Q HA -0.105 4.234 4.340 -0.000 0.000 0.202 643 Q C 1.974 177.720 176.000 -0.424 0.000 0.985 643 Q CA 1.611 57.361 55.803 -0.089 0.000 0.839 643 Q CB -0.419 28.307 28.738 -0.020 0.000 0.906 643 Q HN 0.059 nan 8.270 nan 0.000 0.423 644 K N 0.269 120.422 120.400 -0.412 0.000 2.089 644 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 644 K C 1.780 178.143 176.600 -0.394 0.000 1.048 644 K CA 1.465 57.449 56.287 -0.506 0.000 0.926 644 K CB -0.560 31.847 32.500 -0.154 0.000 0.714 644 K HN 0.255 nan 8.250 nan 0.000 0.448 645 L N -0.205 120.817 121.223 -0.336 0.000 2.093 645 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 645 L C 2.504 179.116 176.870 -0.429 0.000 1.085 645 L CA 1.373 55.947 54.840 -0.444 0.000 0.755 645 L CB -0.676 40.964 42.059 -0.698 0.000 0.904 645 L HN 0.243 nan 8.230 nan 0.000 0.435 646 S N -0.835 114.719 115.700 -0.243 0.000 2.370 646 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 646 S C 1.809 176.462 174.600 0.088 0.000 1.033 646 S CA 1.280 59.487 58.200 0.012 0.000 1.011 646 S CB -0.281 63.010 63.200 0.152 0.000 0.852 646 S HN 0.505 nan 8.310 nan 0.000 0.457 647 H N 1.036 120.084 119.070 -0.037 0.000 2.274 647 H HA -0.005 4.551 4.556 -0.000 0.000 0.296 647 H C 0.814 176.104 175.328 -0.064 0.000 1.061 647 H CA 1.045 57.076 56.048 -0.028 0.000 1.226 647 H CB -0.442 29.316 29.762 -0.008 0.000 1.370 647 H HN 0.293 nan 8.280 nan 0.000 0.507 648 L N 2.134 123.384 121.223 0.045 0.000 2.752 648 L HA -0.058 4.282 4.340 -0.000 0.000 0.251 648 L C 1.566 178.344 176.870 -0.153 0.000 1.436 648 L CA 0.287 55.086 54.840 -0.068 0.000 1.181 648 L CB -1.204 40.786 42.059 -0.116 0.000 1.414 648 L HN 0.686 nan 8.230 nan 0.000 0.448 649 G N 1.468 110.216 108.800 -0.087 0.000 3.019 649 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.231 649 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.231 649 G C 0.783 175.629 174.900 -0.090 0.000 1.225 649 G CA 0.460 45.505 45.100 -0.091 0.000 0.845 649 G HN 0.901 nan 8.290 nan 0.000 0.527 650 A N 0.473 123.160 122.820 -0.222 0.000 2.610 650 A HA 0.374 4.693 4.320 -0.000 0.000 0.250 650 A C 1.047 178.785 177.584 0.257 0.000 0.978 650 A CA 1.628 53.588 52.037 -0.127 0.000 0.827 650 A CB -0.192 18.491 19.000 -0.527 0.000 0.867 650 A HN 2.231 nan 8.150 nan 0.000 0.495 651 S N 3.447 119.375 115.700 0.381 0.000 2.410 651 S HA 0.367 4.837 4.470 -0.000 0.000 0.304 651 S C 0.067 174.831 174.600 0.273 0.000 1.095 651 S CA -0.473 57.917 58.200 0.318 0.000 1.089 651 S CB 1.010 64.294 63.200 0.139 0.000 0.968 651 S HN 0.928 nan 8.310 nan 0.000 0.480 652 Q N 2.800 122.692 119.800 0.154 0.000 2.320 652 Q HA -0.052 4.288 4.340 -0.000 0.000 0.311 652 Q C 0.388 176.261 176.000 -0.212 0.000 1.083 652 Q CA -0.157 55.403 55.803 -0.406 0.000 1.001 652 Q CB 0.389 29.045 28.738 -0.137 0.000 1.074 652 Q HN 0.871 nan 8.270 nan 0.000 0.379 653 L N 4.289 125.351 121.223 -0.270 0.000 2.209 653 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 653 L C 0.466 177.277 176.870 -0.098 0.000 1.094 653 L CA 1.728 56.495 54.840 -0.122 0.000 0.790 653 L CB 0.377 42.387 42.059 -0.082 0.000 0.932 653 L HN 0.775 nan 8.230 nan 0.000 0.447 654 T N -0.671 113.827 114.554 -0.094 0.000 3.097 654 T HA 0.416 4.766 4.350 -0.000 0.000 0.332 654 T C -2.888 171.884 174.700 0.120 0.000 1.269 654 T CA -1.358 60.738 62.100 -0.007 0.000 1.076 654 T CB 1.511 70.319 68.868 -0.099 0.000 1.209 654 T HN -0.257 nan 8.240 nan 0.000 0.474 655 P HA 0.054 nan 4.420 nan 0.000 0.263 655 P C 0.221 177.691 177.300 0.283 0.000 1.175 655 P CA 0.040 63.246 63.100 0.178 0.000 0.761 655 P CB 0.230 32.025 31.700 0.158 0.000 0.794 656 M N 2.557 122.255 119.600 0.163 0.000 2.234 656 M HA 0.124 4.604 4.480 -0.000 0.000 0.326 656 M C 0.475 176.742 176.300 -0.055 0.000 1.077 656 M CA 1.083 56.400 55.300 0.030 0.000 1.052 656 M CB -0.043 32.512 32.600 -0.076 0.000 1.607 656 M HN 0.454 nan 8.290 nan 0.000 0.445 657 G N 3.546 112.094 108.800 -0.420 0.000 2.454 657 G HA2 0.578 4.538 3.960 -0.000 0.000 0.329 657 G HA3 0.578 4.538 3.960 -0.000 0.000 0.329 657 G C -1.684 172.687 174.900 -0.881 0.000 1.177 657 G CA -0.621 44.221 45.100 -0.432 0.000 0.951 657 G HN 0.779 nan 8.290 nan 0.000 0.485 658 E N -0.265 119.562 120.200 -0.621 0.000 2.241 658 E HA 0.457 4.807 4.350 -0.000 0.000 0.263 658 E C -0.331 176.034 176.600 -0.390 0.000 0.882 658 E CA -0.838 55.164 56.400 -0.663 0.000 0.769 658 E CB 2.176 31.747 29.700 -0.215 0.000 1.185 658 E HN 0.544 nan 8.360 nan 0.000 0.415 659 G N 2.726 111.226 108.800 -0.500 0.000 3.444 659 G HA2 0.051 4.011 3.960 -0.000 0.000 0.315 659 G HA3 0.051 4.011 3.960 -0.000 0.000 0.315 659 G C -0.419 174.568 174.900 0.145 0.000 1.079 659 G CA -0.426 44.718 45.100 0.074 0.000 1.500 659 G HN 0.378 nan 8.290 nan 0.000 0.518 660 D N 1.329 121.913 120.400 0.306 0.000 2.382 660 D HA 0.009 4.649 4.640 -0.000 0.000 0.259 660 D C 1.376 177.819 176.300 0.238 0.000 1.224 660 D CA -0.046 54.203 54.000 0.414 0.000 0.894 660 D CB 0.813 41.815 40.800 0.337 0.000 1.127 660 D HN 0.436 nan 8.370 nan 0.000 0.487 661 E N 2.291 122.623 120.200 0.220 0.000 2.160 661 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 661 E C 1.073 177.741 176.600 0.113 0.000 0.991 661 E CA 0.839 57.331 56.400 0.153 0.000 0.810 661 E CB 0.174 29.965 29.700 0.151 0.000 0.742 661 E HN 0.461 nan 8.360 nan 0.000 0.466 662 L N -0.308 120.972 121.223 0.096 0.000 2.653 662 L HA 0.082 4.422 4.340 -0.000 0.000 0.232 662 L C 0.474 177.369 176.870 0.042 0.000 1.169 662 L CA 0.589 55.460 54.840 0.052 0.000 0.951 662 L CB 0.668 42.737 42.059 0.018 0.000 1.181 662 L HN -0.173 nan 8.230 nan 0.000 0.460 663 S N -0.537 115.204 115.700 0.068 0.000 3.029 663 S HA 0.495 4.965 4.470 -0.000 0.000 0.244 663 S C 0.525 175.179 174.600 0.090 0.000 0.814 663 S CA -0.038 58.199 58.200 0.062 0.000 1.148 663 S CB 0.993 64.217 63.200 0.039 0.000 1.253 663 S HN 0.305 nan 8.310 nan 0.000 0.555 664 G N 2.281 111.143 108.800 0.104 0.000 3.030 664 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.233 664 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.233 664 G C 0.187 175.190 174.900 0.172 0.000 1.091 664 G CA 0.142 45.314 45.100 0.121 0.000 1.113 664 G HN 0.366 nan 8.290 nan 0.000 0.556 665 Q N -0.538 119.367 119.800 0.176 0.000 1.965 665 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 665 Q C 2.364 178.528 176.000 0.273 0.000 0.981 665 Q CA 1.552 57.496 55.803 0.235 0.000 0.834 665 Q CB -0.081 28.768 28.738 0.185 0.000 0.900 665 Q HN 0.571 nan 8.270 nan 0.000 0.426 666 E N 1.003 121.317 120.200 0.191 0.000 2.070 666 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 666 E C 1.695 178.417 176.600 0.202 0.000 1.004 666 E CA 1.599 58.110 56.400 0.186 0.000 0.805 666 E CB -0.289 29.474 29.700 0.104 0.000 0.744 666 E HN 0.540 nan 8.360 nan 0.000 0.451 667 D N 0.299 120.793 120.400 0.155 0.000 2.219 667 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 667 D C 1.773 178.179 176.300 0.175 0.000 0.970 667 D CA 1.094 55.171 54.000 0.128 0.000 0.851 667 D CB -0.190 40.670 40.800 0.099 0.000 0.943 667 D HN 0.156 nan 8.370 nan 0.000 0.488 668 A N 0.550 123.525 122.820 0.259 0.000 1.929 668 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 668 A C 1.952 179.797 177.584 0.435 0.000 1.176 668 A CA 0.517 52.759 52.037 0.340 0.000 0.628 668 A CB -0.721 18.507 19.000 0.380 0.000 0.816 668 A HN 0.201 nan 8.150 nan 0.000 0.444 669 F N 0.931 120.998 119.950 0.195 0.000 2.084 669 F HA -0.094 4.433 4.527 -0.000 0.000 0.296 669 F C 2.240 178.021 175.800 -0.030 0.000 1.111 669 F CA 1.709 59.522 58.000 -0.313 0.000 1.224 669 F CB -0.494 38.213 39.000 -0.488 0.000 0.991 669 F HN 0.099 nan 8.300 nan 0.000 0.471 670 R N -0.041 120.324 120.500 -0.224 0.000 2.139 670 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 670 R C 2.403 178.662 176.300 -0.069 0.000 1.145 670 R CA 1.629 57.587 56.100 -0.236 0.000 0.976 670 R CB -0.609 29.617 30.300 -0.124 0.000 0.866 670 R HN 0.283 nan 8.270 nan 0.000 0.449 671 S N -0.394 115.324 115.700 0.029 0.000 2.357 671 S HA -0.144 4.325 4.470 -0.000 0.000 0.221 671 S C 1.316 175.967 174.600 0.084 0.000 1.031 671 S CA 0.889 59.136 58.200 0.079 0.000 0.982 671 S CB -0.282 62.998 63.200 0.133 0.000 0.853 671 S HN 0.498 nan 8.310 nan 0.000 0.458 672 W N 2.709 123.988 121.300 -0.036 0.000 2.355 672 W HA -0.156 4.504 4.660 -0.000 0.000 0.309 672 W C 2.396 178.862 176.519 -0.087 0.000 1.206 672 W CA 1.487 58.836 57.345 0.007 0.000 1.284 672 W CB -0.693 28.865 29.460 0.164 0.000 1.145 672 W HN 0.252 nan 8.180 nan 0.000 0.502 673 A N 0.069 122.756 122.820 -0.222 0.000 1.883 673 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 673 A C 2.055 179.470 177.584 -0.282 0.000 1.186 673 A CA 2.732 54.527 52.037 -0.403 0.000 0.624 673 A CB -1.358 17.323 19.000 -0.532 0.000 0.822 673 A HN 0.219 nan 8.150 nan 0.000 0.444 674 V N 1.186 121.001 119.914 -0.165 0.000 2.255 674 V HA -0.375 3.745 4.120 -0.000 0.000 0.247 674 V C 2.835 178.879 176.094 -0.083 0.000 1.051 674 V CA 2.522 64.770 62.300 -0.086 0.000 1.018 674 V CB -1.133 30.682 31.823 -0.012 0.000 0.641 674 V HN 0.931 nan 8.190 nan 0.000 0.445 675 Q N -0.629 119.094 119.800 -0.127 0.000 2.297 675 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 675 Q C 1.851 177.729 176.000 -0.203 0.000 0.962 675 Q CA 1.893 57.618 55.803 -0.130 0.000 0.879 675 Q CB -0.609 28.075 28.738 -0.091 0.000 0.947 675 Q HN 0.550 nan 8.270 nan 0.000 0.462 676 T N 0.586 114.928 114.554 -0.354 0.000 2.857 676 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 676 T C 1.087 175.732 174.700 -0.092 0.000 1.048 676 T CA 0.965 62.838 62.100 -0.379 0.000 1.139 676 T CB -0.284 68.048 68.868 -0.893 0.000 0.874 676 T HN 0.370 nan 8.240 nan 0.000 0.455 677 F N 2.304 122.092 119.950 -0.270 0.000 2.113 677 F HA 0.045 4.571 4.527 -0.000 0.000 0.297 677 F C 2.027 177.673 175.800 -0.257 0.000 1.103 677 F CA 1.155 58.877 58.000 -0.464 0.000 1.248 677 F CB -0.236 38.402 39.000 -0.604 0.000 0.999 677 F HN -0.046 nan 8.300 nan 0.000 0.475 678 K N 0.038 120.246 120.400 -0.320 0.000 2.211 678 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 678 K C 2.204 178.666 176.600 -0.230 0.000 1.050 678 K CA 0.992 57.083 56.287 -0.327 0.000 0.945 678 K CB -0.395 32.013 32.500 -0.153 0.000 0.732 678 K HN 0.344 nan 8.250 nan 0.000 0.451 679 A N 1.217 123.940 122.820 -0.162 0.000 1.970 679 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 679 A C 2.298 179.860 177.584 -0.037 0.000 1.170 679 A CA 1.397 53.376 52.037 -0.097 0.000 0.645 679 A CB -0.394 18.553 19.000 -0.089 0.000 0.816 679 A HN 0.286 nan 8.150 nan 0.000 0.447 680 A N -1.132 121.688 122.820 0.001 0.000 1.968 680 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 680 A C 2.133 179.973 177.584 0.426 0.000 1.169 680 A CA 1.449 53.660 52.037 0.292 0.000 0.638 680 A CB -1.103 18.013 19.000 0.192 0.000 0.812 680 A HN 0.558 nan 8.150 nan 0.000 0.446 681 C N -0.784 118.506 119.300 -0.016 0.000 2.432 681 C HA 0.012 4.471 4.460 -0.000 0.000 0.282 681 C C 2.548 177.502 174.990 -0.059 0.000 1.388 681 C CA 1.343 60.268 59.018 -0.155 0.000 1.777 681 C CB -0.737 26.711 27.740 -0.487 0.000 1.882 681 C HN 0.792 nan 8.230 nan 0.000 0.520 682 E N 1.409 121.585 120.200 -0.041 0.000 2.057 682 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 682 E C 1.992 178.576 176.600 -0.027 0.000 0.959 682 E CA 1.928 58.299 56.400 -0.048 0.000 0.828 682 E CB -0.636 29.022 29.700 -0.071 0.000 0.800 682 E HN 0.504 nan 8.360 nan 0.000 0.460 683 T N -1.547 112.969 114.554 -0.062 0.000 3.438 683 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 683 T C 0.756 175.218 174.700 -0.397 0.000 1.199 683 T CA 0.666 62.638 62.100 -0.213 0.000 1.019 683 T CB -0.581 68.113 68.868 -0.291 0.000 0.942 683 T HN 0.188 nan 8.240 nan 0.000 0.562 684 F N -0.118 119.854 119.950 0.036 0.000 2.975 684 F HA 0.273 4.800 4.527 -0.000 0.000 0.366 684 F C 0.032 175.827 175.800 -0.008 0.000 1.071 684 F CA -0.957 57.080 58.000 0.063 0.000 1.102 684 F CB 0.661 39.779 39.000 0.197 0.000 1.176 684 F HN 0.055 nan 8.300 nan 0.000 0.545 685 D N 1.602 122.064 120.400 0.104 0.000 3.133 685 D HA -0.134 4.505 4.640 -0.000 0.000 0.239 685 D C -0.846 175.441 176.300 -0.022 0.000 1.136 685 D CA 0.235 54.244 54.000 0.015 0.000 0.898 685 D CB -0.461 40.346 40.800 0.012 0.000 0.959 685 D HN -0.093 nan 8.370 nan 0.000 0.415 686 V N 3.584 123.447 119.914 -0.084 0.000 2.385 686 V HA 0.214 4.334 4.120 -0.000 0.000 0.269 686 V C 0.995 177.003 176.094 -0.143 0.000 1.043 686 V CA -0.537 61.660 62.300 -0.172 0.000 0.906 686 V CB 1.202 32.837 31.823 -0.314 0.000 0.995 686 V HN 0.350 nan 8.190 nan 0.000 0.467 687 R N 4.372 124.800 120.500 -0.120 0.000 2.513 687 R HA 0.299 4.639 4.340 -0.000 0.000 0.333 687 R C 0.850 177.086 176.300 -0.107 0.000 0.925 687 R CA 0.641 56.681 56.100 -0.100 0.000 1.072 687 R CB -0.460 29.793 30.300 -0.080 0.000 0.914 687 R HN 1.066 nan 8.270 nan 0.000 0.408 688 G N 2.304 111.032 108.800 -0.121 0.000 2.159 688 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.227 688 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.227 688 G C 0.662 175.483 174.900 -0.131 0.000 0.986 688 G CA 0.206 45.229 45.100 -0.127 0.000 0.651 688 G HN 0.664 nan 8.290 nan 0.000 0.523 689 K N 0.150 120.462 120.400 -0.147 0.000 2.008 689 K HA -0.365 3.955 4.320 -0.000 0.000 0.233 689 K C 2.725 179.265 176.600 -0.100 0.000 0.945 689 K CA 2.609 58.808 56.287 -0.147 0.000 1.024 689 K CB -0.401 32.012 32.500 -0.145 0.000 0.687 689 K HN 0.570 nan 8.250 nan 0.000 0.545 690 Q N 0.917 120.658 119.800 -0.099 0.000 2.366 690 Q HA -0.255 4.085 4.340 -0.000 0.000 0.214 690 Q C 1.412 177.503 176.000 0.152 0.000 0.994 690 Q CA 2.005 57.802 55.803 -0.011 0.000 0.909 690 Q CB -0.967 27.751 28.738 -0.033 0.000 0.918 690 Q HN 0.717 nan 8.270 nan 0.000 0.436 691 H N -0.558 118.488 119.070 -0.040 0.000 2.582 691 H HA 0.209 4.765 4.556 -0.000 0.000 0.269 691 H C 0.465 175.781 175.328 -0.021 0.000 0.962 691 H CA -0.729 55.302 56.048 -0.028 0.000 1.230 691 H CB 0.562 30.308 29.762 -0.028 0.000 1.445 691 H HN 0.102 nan 8.280 nan 0.000 0.528 692 I N 2.614 123.240 120.570 0.094 0.000 3.055 692 I HA -0.205 3.965 4.170 -0.000 0.000 0.308 692 I C 0.383 176.540 176.117 0.068 0.000 1.224 692 I CA 1.149 62.488 61.300 0.065 0.000 1.443 692 I CB -0.029 38.012 38.000 0.068 0.000 1.318 692 I HN 0.358 nan 8.210 nan 0.000 0.577 693 Q N 5.713 125.539 119.800 0.044 0.000 2.330 693 Q HA 0.567 4.907 4.340 -0.000 0.000 0.269 693 Q C -0.327 175.662 176.000 -0.018 0.000 1.022 693 Q CA -0.714 55.099 55.803 0.017 0.000 0.796 693 Q CB 2.716 31.456 28.738 0.002 0.000 1.271 693 Q HN 0.606 nan 8.270 nan 0.000 0.450 694 I N -0.324 120.223 120.570 -0.039 0.000 2.577 694 I HA 0.566 4.736 4.170 -0.000 0.000 0.300 694 I C -1.952 174.132 176.117 -0.055 0.000 0.990 694 I CA -2.231 58.989 61.300 -0.132 0.000 1.283 694 I CB 0.538 38.422 38.000 -0.193 0.000 1.411 694 I HN 0.385 nan 8.210 nan 0.000 0.515 695 P HA 0.075 nan 4.420 nan 0.000 0.270 695 P C -0.223 177.155 177.300 0.131 0.000 1.227 695 P CA -0.201 62.936 63.100 0.062 0.000 0.788 695 P CB 0.702 32.466 31.700 0.107 0.000 0.926 696 K N 0.823 121.277 120.400 0.090 0.000 2.103 696 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 696 K C 2.100 178.745 176.600 0.075 0.000 1.048 696 K CA 1.017 57.346 56.287 0.070 0.000 0.930 696 K CB -0.628 31.895 32.500 0.038 0.000 0.716 696 K HN 0.298 nan 8.250 nan 0.000 0.444 697 L N 0.521 121.790 121.223 0.076 0.000 2.283 697 L HA -0.262 4.078 4.340 -0.000 0.000 0.217 697 L C 1.289 178.015 176.870 -0.240 0.000 1.104 697 L CA 1.519 56.313 54.840 -0.075 0.000 0.772 697 L CB -0.048 41.942 42.059 -0.115 0.000 0.899 697 L HN 0.226 nan 8.230 nan 0.000 0.439 698 Y N -1.265 119.021 120.300 -0.023 0.000 2.483 698 Y HA 0.324 4.874 4.550 -0.000 0.000 0.258 698 Y C 1.535 177.421 175.900 -0.023 0.000 1.083 698 Y CA 0.354 58.432 58.100 -0.036 0.000 1.283 698 Y CB -0.449 37.966 38.460 -0.075 0.000 1.178 698 Y HN 0.073 nan 8.280 nan 0.000 0.515 699 T N 0.000 114.634 114.554 0.133 0.000 3.816 699 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 699 T CA 0.000 62.144 62.100 0.074 0.000 1.349 699 T CB 0.000 68.904 68.868 0.060 0.000 0.612 699 T HN 0.000 nan 8.240 nan 0.000 0.658