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 2pnm_1_A DATA FIRST_RESID 524 DATA SEQUENCE LESANYEEVE LPPPSKGVIV PVVHXXXXXX XEAFGSLAII IPGEYPELLD DATA SEQUENCE ANQQVLSHFA NDTGSVWGIG EDIPFEGDNX CYTALPLKEI KRNGNIVVEK DATA SEQUENCE IFAGPIXGPS AQLGLSLLVN DIEDGVPRXV FTGEIADDEE TIIPICGVDI DATA SEQUENCE AAIAAHEQGL PLIGNQPGVD EEVRNTSLAA HLIQTGTL 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 524 L HA 0.000 nan 4.340 nan 0.000 0.249 524 L C 0.000 176.861 176.870 -0.016 0.000 1.165 524 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 524 L CB 0.000 42.065 42.059 0.010 0.000 0.961 525 E N -0.894 119.287 120.200 -0.031 0.000 2.232 525 E HA 0.677 5.032 4.350 0.009 0.000 0.264 525 E C -0.460 176.131 176.600 -0.015 0.000 0.973 525 E CA -0.598 55.794 56.400 -0.013 0.000 0.849 525 E CB 1.844 31.541 29.700 -0.005 0.000 1.198 525 E HN -0.041 nan 8.360 nan 0.000 0.407 526 S N 0.721 116.431 115.700 0.016 0.000 2.707 526 S HA 0.605 5.081 4.470 0.009 0.000 0.312 526 S C -0.665 173.981 174.600 0.077 0.000 1.116 526 S CA -0.415 57.813 58.200 0.046 0.000 1.078 526 S CB 0.286 63.515 63.200 0.049 0.000 0.997 526 S HN 0.813 nan 8.310 nan 0.000 0.477 527 A N 4.487 127.379 122.820 0.120 0.000 2.540 527 A HA 0.196 4.521 4.320 0.009 0.000 0.239 527 A C 0.445 178.159 177.584 0.217 0.000 1.061 527 A CA 0.019 52.149 52.037 0.155 0.000 0.758 527 A CB -0.101 18.985 19.000 0.144 0.000 0.991 527 A HN 0.905 nan 8.150 nan 0.000 0.502 528 N N 1.685 120.472 118.700 0.145 0.000 2.420 528 N HA 0.505 5.250 4.740 0.009 0.000 0.249 528 N C -1.223 174.391 175.510 0.174 0.000 1.033 528 N CA -0.200 52.917 53.050 0.112 0.000 0.944 528 N CB 0.406 38.915 38.487 0.038 0.000 1.113 528 N HN 0.666 nan 8.380 nan 0.000 0.502 529 Y N 1.323 121.624 120.300 0.001 0.000 2.625 529 Y HA 0.454 5.010 4.550 0.011 0.000 0.338 529 Y C 0.041 175.943 175.900 0.002 0.000 1.123 529 Y CA -0.856 57.243 58.100 -0.001 0.000 1.046 529 Y CB 0.940 39.397 38.460 -0.005 0.000 1.299 529 Y HN 0.166 nan 8.280 nan 0.000 0.464 530 E N 1.232 121.444 120.200 0.020 0.000 2.132 530 E HA 0.062 4.418 4.350 0.009 0.000 0.193 530 E C -0.481 176.117 176.600 -0.004 0.000 0.951 530 E CA 0.998 57.355 56.400 -0.070 0.000 0.843 530 E CB 0.452 30.155 29.700 0.004 0.000 0.807 530 E HN 0.841 nan 8.360 nan 0.000 0.467 531 E N -0.657 119.685 120.200 0.237 0.000 2.430 531 E HA 0.554 4.909 4.350 0.009 0.000 0.279 531 E C -1.337 175.448 176.600 0.309 0.000 1.003 531 E CA -0.790 55.799 56.400 0.315 0.000 0.801 531 E CB 2.350 32.133 29.700 0.138 0.000 1.313 531 E HN -0.098 nan 8.360 nan 0.000 0.459 532 V N 0.601 120.620 119.914 0.174 0.000 2.686 532 V HA 0.375 4.501 4.120 0.009 0.000 0.306 532 V C -1.412 174.672 176.094 -0.018 0.000 1.065 532 V CA -0.476 61.810 62.300 -0.024 0.000 0.894 532 V CB 1.762 33.410 31.823 -0.291 0.000 1.004 532 V HN 0.823 nan 8.190 nan 0.000 0.424 533 E N 6.109 126.292 120.200 -0.029 0.000 2.109 533 E HA 0.571 4.926 4.350 0.009 0.000 0.278 533 E C -1.357 175.210 176.600 -0.054 0.000 0.954 533 E CA -0.503 55.881 56.400 -0.026 0.000 0.779 533 E CB 1.176 30.869 29.700 -0.011 0.000 1.093 533 E HN 0.698 nan 8.360 nan 0.000 0.401 534 L N 5.863 127.050 121.223 -0.060 0.000 2.334 534 L HA 0.582 4.928 4.340 0.009 0.000 0.270 534 L C -1.987 174.854 176.870 -0.047 0.000 1.018 534 L CA -2.452 52.340 54.840 -0.080 0.000 0.811 534 L CB 1.452 43.437 42.059 -0.123 0.000 1.271 534 L HN 0.535 nan 8.230 nan 0.000 0.443 535 P HA 0.189 nan 4.420 nan 0.000 0.273 535 P C -2.674 174.621 177.300 -0.009 0.000 1.250 535 P CA -1.590 61.498 63.100 -0.020 0.000 0.793 535 P CB -0.589 31.101 31.700 -0.017 0.000 1.011 536 P HA 0.121 nan 4.420 nan 0.000 0.264 536 P C -2.023 175.294 177.300 0.028 0.000 1.193 536 P CA -0.540 62.571 63.100 0.018 0.000 0.763 536 P CB -1.249 30.463 31.700 0.021 0.000 0.810 537 P HA 0.002 nan 4.420 nan 0.000 0.272 537 P C 0.920 178.263 177.300 0.071 0.000 1.223 537 P CA -0.040 63.101 63.100 0.069 0.000 0.784 537 P CB 0.594 32.353 31.700 0.098 0.000 0.923 538 S N 1.970 117.716 115.700 0.078 0.000 2.374 538 S HA -0.179 4.297 4.470 0.009 0.000 0.227 538 S C 0.739 175.387 174.600 0.079 0.000 1.037 538 S CA 1.125 59.366 58.200 0.069 0.000 1.024 538 S CB -0.655 62.585 63.200 0.067 0.000 0.861 538 S HN 0.755 nan 8.310 nan 0.000 0.456 539 K N -1.286 119.179 120.400 0.108 0.000 2.548 539 K HA 0.716 5.042 4.320 0.009 0.000 0.282 539 K C -0.523 176.161 176.600 0.140 0.000 1.006 539 K CA -0.787 55.568 56.287 0.112 0.000 0.892 539 K CB 1.265 33.832 32.500 0.112 0.000 1.499 539 K HN 0.296 nan 8.250 nan 0.000 0.433 540 G N -0.135 108.739 108.800 0.123 0.000 2.466 540 G HA2 0.484 4.449 3.960 0.009 0.000 0.291 540 G HA3 0.484 4.449 3.960 0.009 0.000 0.291 540 G C -2.127 172.842 174.900 0.116 0.000 1.460 540 G CA -0.429 44.749 45.100 0.129 0.000 0.791 540 G HN 0.569 nan 8.290 nan 0.000 0.505 541 V N 0.243 120.228 119.914 0.117 0.000 2.888 541 V HA 0.710 4.835 4.120 0.009 0.000 0.309 541 V C -0.892 175.297 176.094 0.157 0.000 1.114 541 V CA -0.907 61.490 62.300 0.161 0.000 0.940 541 V CB 1.775 33.671 31.823 0.122 0.000 1.021 541 V HN 0.701 nan 8.190 nan 0.000 0.426 542 I N 6.619 127.298 120.570 0.183 0.000 2.359 542 I HA 0.652 4.827 4.170 0.009 0.000 0.294 542 I C -0.236 175.956 176.117 0.125 0.000 0.987 542 I CA -0.746 60.620 61.300 0.111 0.000 1.225 542 I CB 1.701 39.727 38.000 0.043 0.000 1.366 542 I HN 0.543 nan 8.210 nan 0.000 0.466 543 V N 4.129 124.094 119.914 0.085 0.000 2.914 543 V HA 0.762 4.887 4.120 0.009 0.000 0.314 543 V C -2.870 173.234 176.094 0.017 0.000 1.084 543 V CA -2.363 59.978 62.300 0.069 0.000 0.963 543 V CB 1.925 33.793 31.823 0.075 0.000 1.025 543 V HN 0.483 nan 8.190 nan 0.000 0.432 544 P HA 0.566 nan 4.420 nan 0.000 0.287 544 P C -1.103 176.159 177.300 -0.064 0.000 1.270 544 P CA -0.636 62.437 63.100 -0.045 0.000 0.844 544 P CB 1.794 33.454 31.700 -0.066 0.000 1.068 545 V N 2.751 122.606 119.914 -0.099 0.000 2.444 545 V HA 0.250 4.375 4.120 0.009 0.000 0.294 545 V C 0.066 175.975 176.094 -0.307 0.000 1.022 545 V CA -0.782 61.394 62.300 -0.207 0.000 0.850 545 V CB 1.969 33.662 31.823 -0.216 0.000 0.992 545 V HN 0.239 nan 8.190 nan 0.000 0.426 546 V N 5.467 125.218 119.914 -0.272 0.000 2.383 546 V HA 0.421 4.547 4.120 0.009 0.000 0.275 546 V C 0.214 176.174 176.094 -0.223 0.000 1.036 546 V CA -0.485 61.711 62.300 -0.173 0.000 0.889 546 V CB 0.621 32.395 31.823 -0.081 0.000 0.985 546 V HN 0.814 nan 8.190 nan 0.000 0.459 556 A N 0.063 122.946 122.820 0.106 0.000 2.577 556 A HA 0.575 4.900 4.320 0.009 0.000 0.233 556 A C 0.036 177.760 177.584 0.235 0.000 1.076 556 A CA 0.906 53.032 52.037 0.148 0.000 0.767 556 A CB -0.067 18.991 19.000 0.097 0.000 1.017 556 A HN 1.400 nan 8.150 nan 0.000 0.511 557 F N 0.459 120.458 119.950 0.082 0.000 2.573 557 F HA 0.594 5.119 4.527 -0.005 0.000 0.316 557 F C 0.221 176.132 175.800 0.186 0.000 1.148 557 F CA -0.061 57.998 58.000 0.097 0.000 0.940 557 F CB 1.596 40.633 39.000 0.061 0.000 1.214 557 F HN 0.764 nan 8.300 nan 0.000 0.448 558 G N 2.803 111.348 108.800 -0.425 0.000 2.452 558 G HA2 0.598 4.564 3.960 0.009 0.000 0.324 558 G HA3 0.598 4.564 3.960 0.009 0.000 0.324 558 G C -1.443 173.134 174.900 -0.538 0.000 1.214 558 G CA -0.437 44.472 45.100 -0.319 0.000 0.947 558 G HN 0.957 nan 8.290 nan 0.000 0.478 559 S N 0.544 116.101 115.700 -0.238 0.000 2.697 559 S HA 0.797 5.273 4.470 0.009 0.000 0.289 559 S C -0.908 173.661 174.600 -0.053 0.000 1.149 559 S CA -0.893 57.213 58.200 -0.156 0.000 0.850 559 S CB 1.506 64.702 63.200 -0.007 0.000 1.151 559 S HN 0.537 nan 8.310 nan 0.000 0.491 560 L N 0.889 122.102 121.223 -0.018 0.000 2.334 560 L HA 0.857 5.202 4.340 0.009 0.000 0.273 560 L C -0.072 176.823 176.870 0.041 0.000 1.013 560 L CA -1.000 53.841 54.840 0.002 0.000 0.816 560 L CB 1.891 43.947 42.059 -0.006 0.000 1.278 560 L HN 0.982 nan 8.230 nan 0.000 0.431 561 A N 3.270 126.118 122.820 0.046 0.000 2.374 561 A HA 0.758 5.083 4.320 0.009 0.000 0.317 561 A C -1.108 176.520 177.584 0.073 0.000 1.094 561 A CA -0.489 51.590 52.037 0.069 0.000 0.765 561 A CB 1.638 20.680 19.000 0.071 0.000 1.268 561 A HN 0.704 nan 8.150 nan 0.000 0.438 562 I N 2.397 123.019 120.570 0.087 0.000 2.404 562 I HA 0.544 4.720 4.170 0.009 0.000 0.293 562 I C -1.230 174.960 176.117 0.121 0.000 0.992 562 I CA -1.135 60.222 61.300 0.096 0.000 1.149 562 I CB 1.078 39.130 38.000 0.086 0.000 1.315 562 I HN 0.566 nan 8.210 nan 0.000 0.446 563 I N 8.645 129.289 120.570 0.123 0.000 2.330 563 I HA 0.401 4.577 4.170 0.009 0.000 0.289 563 I C -0.339 175.897 176.117 0.198 0.000 1.001 563 I CA -0.557 60.831 61.300 0.147 0.000 1.193 563 I CB 1.171 39.218 38.000 0.077 0.000 1.345 563 I HN 0.453 nan 8.210 nan 0.000 0.461 564 I N 4.377 125.128 120.570 0.302 0.000 2.828 564 I HA 0.712 4.887 4.170 0.009 0.000 0.302 564 I C -2.869 173.531 176.117 0.472 0.000 1.101 564 I CA -2.782 58.725 61.300 0.345 0.000 1.031 564 I CB 2.113 40.266 38.000 0.255 0.000 1.231 564 I HN 0.164 nan 8.210 nan 0.000 0.427 565 P HA 0.440 nan 4.420 nan 0.000 0.271 565 P C 0.027 177.373 177.300 0.077 0.000 1.218 565 P CA 0.565 63.706 63.100 0.068 0.000 0.780 565 P CB 0.755 32.456 31.700 0.003 0.000 0.901 566 G N 1.384 110.102 108.800 -0.137 0.000 2.497 566 G HA2 -0.072 3.893 3.960 0.009 0.000 0.686 566 G HA3 -0.072 3.893 3.960 0.009 0.000 0.686 566 G C -1.494 173.084 174.900 -0.538 0.000 1.288 566 G CA -0.810 44.082 45.100 -0.347 0.000 0.899 566 G HN 0.460 nan 8.290 nan 0.000 0.608 567 E N 0.342 120.076 120.200 -0.775 0.000 2.101 567 E HA 0.457 4.813 4.350 0.009 0.000 0.260 567 E C -1.108 175.013 176.600 -0.799 0.000 0.897 567 E CA -0.441 55.655 56.400 -0.507 0.000 0.744 567 E CB 0.861 30.467 29.700 -0.157 0.000 1.140 567 E HN 0.433 nan 8.360 nan 0.000 0.419 568 Y N 2.501 122.723 120.300 -0.129 0.000 2.617 568 Y HA 0.207 4.764 4.550 0.011 0.000 0.328 568 Y C -1.691 174.048 175.900 -0.267 0.000 0.946 568 Y CA -2.220 55.781 58.100 -0.165 0.000 1.241 568 Y CB 0.195 38.615 38.460 -0.067 0.000 1.226 568 Y HN 0.474 nan 8.280 nan 0.000 0.582 569 P HA -0.159 nan 4.420 nan 0.000 0.220 569 P C 0.411 177.563 177.300 -0.247 0.000 1.148 569 P CA 1.418 64.170 63.100 -0.581 0.000 0.803 569 P CB 0.456 31.329 31.700 -1.379 0.000 0.782 570 E N 0.215 120.310 120.200 -0.174 0.000 2.338 570 E HA -0.078 4.278 4.350 0.009 0.000 0.197 570 E C 1.947 178.571 176.600 0.039 0.000 1.007 570 E CA 0.675 57.039 56.400 -0.060 0.000 0.849 570 E CB -1.190 28.482 29.700 -0.046 0.000 0.774 570 E HN 0.316 nan 8.360 nan 0.000 0.506 571 L N 0.160 121.419 121.223 0.060 0.000 2.554 571 L HA 0.141 4.486 4.340 0.009 0.000 0.226 571 L C 0.444 177.466 176.870 0.253 0.000 1.137 571 L CA -0.018 54.926 54.840 0.172 0.000 0.863 571 L CB -0.173 41.923 42.059 0.063 0.000 0.985 571 L HN 0.103 nan 8.230 nan 0.000 0.451 572 L N -0.162 121.140 121.223 0.131 0.000 2.357 572 L HA 0.196 4.542 4.340 0.009 0.000 0.273 572 L C 0.508 177.429 176.870 0.086 0.000 1.080 572 L CA -0.544 54.362 54.840 0.109 0.000 0.803 572 L CB 0.951 43.060 42.059 0.084 0.000 1.174 572 L HN 0.014 nan 8.230 nan 0.000 0.443 573 D N 1.513 121.958 120.400 0.076 0.000 2.506 573 D HA -0.061 4.584 4.640 0.009 0.000 0.234 573 D C 0.938 177.271 176.300 0.056 0.000 1.143 573 D CA 0.491 54.532 54.000 0.068 0.000 0.871 573 D CB 1.468 42.312 40.800 0.072 0.000 1.190 573 D HN 0.709 nan 8.370 nan 0.000 0.459 574 A N 4.598 127.453 122.820 0.058 0.000 1.958 574 A HA -0.294 4.031 4.320 0.009 0.000 0.221 574 A C 1.879 179.485 177.584 0.037 0.000 1.178 574 A CA 2.056 54.122 52.037 0.049 0.000 0.642 574 A CB -0.605 18.429 19.000 0.057 0.000 0.816 574 A HN 0.801 nan 8.150 nan 0.000 0.453 575 N N -0.472 118.226 118.700 -0.003 0.000 2.381 575 N HA -0.099 4.646 4.740 0.009 0.000 0.182 575 N C 1.576 177.081 175.510 -0.009 0.000 1.025 575 N CA 1.183 54.203 53.050 -0.050 0.000 0.888 575 N CB -0.086 38.283 38.487 -0.197 0.000 0.965 575 N HN 0.664 nan 8.380 nan 0.000 0.438 576 Q N -0.074 119.744 119.800 0.030 0.000 2.319 576 Q HA 0.108 4.454 4.340 0.009 0.000 0.202 576 Q C -0.073 176.013 176.000 0.143 0.000 0.896 576 Q CA 0.106 55.953 55.803 0.074 0.000 0.942 576 Q CB 0.435 29.223 28.738 0.082 0.000 1.083 576 Q HN 0.461 nan 8.270 nan 0.000 0.510 577 Q N 1.255 121.145 119.800 0.150 0.000 3.254 577 Q HA 0.143 4.488 4.340 0.009 0.000 0.315 577 Q C -0.960 175.277 176.000 0.394 0.000 1.405 577 Q CA -0.011 55.952 55.803 0.266 0.000 0.966 577 Q CB 0.254 29.066 28.738 0.122 0.000 1.706 577 Q HN -0.005 nan 8.270 nan 0.000 0.525 578 V N 1.932 122.029 119.914 0.305 0.000 2.448 578 V HA 0.273 4.399 4.120 0.009 0.000 0.295 578 V C -0.576 175.467 176.094 -0.086 0.000 1.025 578 V CA -0.908 61.454 62.300 0.105 0.000 0.859 578 V CB 1.696 33.534 31.823 0.025 0.000 0.988 578 V HN 0.354 nan 8.190 nan 0.000 0.431 579 L N 5.091 126.047 121.223 -0.444 0.000 2.265 579 L HA 0.650 4.995 4.340 0.009 0.000 0.289 579 L C 0.161 176.641 176.870 -0.651 0.000 1.033 579 L CA 0.913 55.216 54.840 -0.895 0.000 0.814 579 L CB 1.306 42.479 42.059 -1.476 0.000 1.203 579 L HN 0.691 nan 8.230 nan 0.000 0.423 580 S N 2.692 118.020 115.700 -0.621 0.000 2.664 580 S HA 0.666 5.142 4.470 0.009 0.000 0.304 580 S C -1.162 172.999 174.600 -0.732 0.000 1.099 580 S CA -0.502 57.374 58.200 -0.540 0.000 1.003 580 S CB 1.147 64.145 63.200 -0.336 0.000 1.092 580 S HN 0.686 nan 8.310 nan 0.000 0.525 581 H N -0.293 118.611 119.070 -0.276 0.000 2.572 581 H HA 0.486 5.048 4.556 0.010 0.000 0.359 581 H C -0.856 174.316 175.328 -0.261 0.000 1.134 581 H CA -0.526 55.396 56.048 -0.210 0.000 1.187 581 H CB 0.739 30.430 29.762 -0.118 0.000 1.597 581 H HN 0.410 nan 8.280 nan 0.000 0.524 582 F N 1.056 121.000 119.950 -0.009 0.000 2.440 582 F HA 0.336 4.868 4.527 0.009 0.000 0.323 582 F C 1.189 176.970 175.800 -0.032 0.000 1.192 582 F CA -0.403 57.551 58.000 -0.077 0.000 1.252 582 F CB 0.530 39.521 39.000 -0.015 0.000 1.214 582 F HN 0.585 nan 8.300 nan 0.000 0.578 583 A N 1.982 124.897 122.820 0.159 0.000 2.520 583 A HA 0.138 4.463 4.320 0.009 0.000 0.235 583 A C 0.627 178.268 177.584 0.095 0.000 1.065 583 A CA -0.184 51.907 52.037 0.089 0.000 0.764 583 A CB -0.296 18.752 19.000 0.079 0.000 1.002 583 A HN 0.922 nan 8.150 nan 0.000 0.502 584 N N 0.578 119.307 118.700 0.048 0.000 2.776 584 N HA -0.147 4.598 4.740 0.009 0.000 0.250 584 N C -0.502 175.026 175.510 0.029 0.000 1.112 584 N CA 1.400 54.469 53.050 0.031 0.000 0.733 584 N CB -1.282 37.226 38.487 0.036 0.000 1.097 584 N HN 0.806 nan 8.380 nan 0.000 0.558 585 D N -1.677 118.741 120.400 0.030 0.000 2.716 585 D HA -0.146 4.499 4.640 0.009 0.000 0.239 585 D C 0.254 176.588 176.300 0.056 0.000 1.125 585 D CA 1.629 55.645 54.000 0.026 0.000 0.681 585 D CB -1.428 39.369 40.800 -0.005 0.000 1.070 585 D HN 0.680 nan 8.370 nan 0.000 0.432 586 T N -1.868 112.747 114.554 0.102 0.000 3.266 586 T HA 0.549 4.905 4.350 0.009 0.000 0.278 586 T C 0.795 175.569 174.700 0.123 0.000 1.010 586 T CA 0.343 62.489 62.100 0.076 0.000 0.909 586 T CB 1.252 70.141 68.868 0.035 0.000 1.122 586 T HN 0.766 nan 8.240 nan 0.000 0.536 587 G N 1.029 109.952 108.800 0.206 0.000 2.384 587 G HA2 0.348 4.313 3.960 0.009 0.000 0.668 587 G HA3 0.348 4.313 3.960 0.009 0.000 0.668 587 G C -0.656 174.485 174.900 0.402 0.000 1.280 587 G CA -0.400 44.857 45.100 0.262 0.000 0.992 587 G HN 1.421 nan 8.290 nan 0.000 0.512 588 S N -2.452 113.426 115.700 0.298 0.000 2.656 588 S HA 0.853 5.329 4.470 0.009 0.000 0.273 588 S C -1.224 173.389 174.600 0.021 0.000 1.168 588 S CA -0.243 57.964 58.200 0.011 0.000 0.817 588 S CB 2.150 65.150 63.200 -0.333 0.000 1.146 588 S HN 1.951 nan 8.310 nan 0.000 0.475 589 V N 0.711 120.485 119.914 -0.234 0.000 2.569 589 V HA 0.425 4.551 4.120 0.009 0.000 0.301 589 V C -1.338 174.637 176.094 -0.198 0.000 1.044 589 V CA -0.622 61.626 62.300 -0.086 0.000 0.874 589 V CB 1.132 32.897 31.823 -0.098 0.000 1.002 589 V HN 0.945 nan 8.190 nan 0.000 0.424 590 W N 3.043 124.325 121.300 -0.028 0.000 2.190 590 W HA 0.527 5.193 4.660 0.009 0.000 0.330 590 W C 1.370 177.886 176.519 -0.005 0.000 1.299 590 W CA 1.591 58.920 57.345 -0.027 0.000 1.215 590 W CB 0.884 30.345 29.460 0.001 0.000 1.147 590 W HN 1.011 nan 8.180 nan 0.000 0.563 591 G N 2.073 111.028 108.800 0.259 0.000 2.175 591 G HA2 -0.261 3.704 3.960 0.009 0.000 0.244 591 G HA3 -0.261 3.704 3.960 0.009 0.000 0.244 591 G C -0.309 174.622 174.900 0.052 0.000 0.982 591 G CA -0.504 44.689 45.100 0.154 0.000 0.641 591 G HN 0.345 nan 8.290 nan 0.000 0.527 592 I N 1.343 121.901 120.570 -0.020 0.000 2.377 592 I HA 0.497 4.673 4.170 0.009 0.000 0.293 592 I C 1.555 177.606 176.117 -0.110 0.000 0.987 592 I CA 0.387 61.635 61.300 -0.087 0.000 1.185 592 I CB 1.113 39.014 38.000 -0.166 0.000 1.341 592 I HN 0.062 nan 8.210 nan 0.000 0.455 593 G N 5.403 114.149 108.800 -0.089 0.000 2.838 593 G HA2 0.080 4.046 3.960 0.009 0.000 0.210 593 G HA3 0.080 4.046 3.960 0.009 0.000 0.210 593 G C 0.402 175.244 174.900 -0.097 0.000 1.153 593 G CA 0.048 45.100 45.100 -0.080 0.000 0.778 593 G HN 0.631 nan 8.290 nan 0.000 0.539 594 E N 0.743 120.869 120.200 -0.123 0.000 2.317 594 E HA 0.255 4.611 4.350 0.009 0.000 0.270 594 E C -1.412 175.082 176.600 -0.178 0.000 0.885 594 E CA -0.996 55.329 56.400 -0.124 0.000 0.760 594 E CB 1.717 31.356 29.700 -0.101 0.000 1.227 594 E HN -0.088 nan 8.360 nan 0.000 0.434 595 D N 1.352 121.659 120.400 -0.155 0.000 2.478 595 D HA 0.050 4.695 4.640 0.009 0.000 0.234 595 D C -0.314 175.829 176.300 -0.261 0.000 1.154 595 D CA 0.573 54.461 54.000 -0.186 0.000 0.874 595 D CB 0.490 41.228 40.800 -0.104 0.000 1.198 595 D HN 0.239 nan 8.370 nan 0.000 0.455 596 I N 3.724 124.062 120.570 -0.387 0.000 2.315 596 I HA 0.153 4.329 4.170 0.009 0.000 0.291 596 I C -1.468 174.371 176.117 -0.464 0.000 1.006 596 I CA -1.588 59.375 61.300 -0.562 0.000 1.265 596 I CB 1.608 39.037 38.000 -0.952 0.000 1.387 596 I HN 0.201 nan 8.210 nan 0.000 0.475 597 P HA 0.028 nan 4.420 nan 0.000 0.256 597 P C -0.660 176.640 177.300 -0.000 0.000 1.335 597 P CA 0.452 63.470 63.100 -0.138 0.000 0.808 597 P CB -0.501 31.176 31.700 -0.039 0.000 1.305 598 F N -2.496 117.522 119.950 0.112 0.000 2.650 598 F HA 0.618 5.150 4.527 0.009 0.000 0.320 598 F C -0.016 175.901 175.800 0.195 0.000 1.091 598 F CA -2.082 55.988 58.000 0.116 0.000 0.962 598 F CB 0.539 39.590 39.000 0.086 0.000 1.363 598 F HN -0.359 nan 8.300 nan 0.000 0.482 599 E N 0.438 120.875 120.200 0.394 0.000 2.390 599 E HA 0.460 4.816 4.350 0.009 0.000 0.261 599 E C 0.081 176.707 176.600 0.044 0.000 1.076 599 E CA -0.071 56.456 56.400 0.212 0.000 0.905 599 E CB 0.966 30.724 29.700 0.096 0.000 0.984 599 E HN 0.895 nan 8.360 nan 0.000 0.427 600 G N 0.577 109.179 108.800 -0.331 0.000 2.642 600 G HA2 0.144 4.110 3.960 0.009 0.000 0.291 600 G HA3 0.144 4.110 3.960 0.009 0.000 0.291 600 G C -0.316 174.381 174.900 -0.339 0.000 1.345 600 G CA -0.492 44.054 45.100 -0.923 0.000 1.043 600 G HN 0.638 nan 8.290 nan 0.000 0.528 601 D N -0.522 119.729 120.400 -0.247 0.000 2.615 601 D HA 0.118 4.764 4.640 0.009 0.000 0.236 601 D C 0.515 176.790 176.300 -0.040 0.000 1.233 601 D CA -0.655 53.293 54.000 -0.086 0.000 0.829 601 D CB -0.645 40.135 40.800 -0.032 0.000 1.024 601 D HN 0.306 nan 8.370 nan 0.000 0.490 605 Y N 0.263 120.641 120.300 0.131 0.000 2.598 605 Y HA 0.792 5.348 4.550 0.009 0.000 0.340 605 Y C 0.582 176.594 175.900 0.186 0.000 1.038 605 Y CA -0.579 57.612 58.100 0.152 0.000 1.100 605 Y CB 2.025 40.595 38.460 0.183 0.000 1.281 605 Y HN 0.569 nan 8.280 nan 0.000 0.488 606 T N 1.343 116.131 114.554 0.389 0.000 2.928 606 T HA 0.617 4.973 4.350 0.009 0.000 0.296 606 T C -0.933 173.939 174.700 0.286 0.000 1.000 606 T CA -0.796 61.514 62.100 0.350 0.000 0.989 606 T CB 1.158 70.235 68.868 0.347 0.000 1.005 606 T HN 0.730 nan 8.240 nan 0.000 0.442 607 A N 4.420 127.375 122.820 0.225 0.000 2.343 607 A HA 0.669 4.994 4.320 0.009 0.000 0.305 607 A C -0.168 177.512 177.584 0.161 0.000 1.308 607 A CA -0.397 51.738 52.037 0.163 0.000 0.949 607 A CB -0.342 18.724 19.000 0.111 0.000 1.148 607 A HN 0.819 nan 8.150 nan 0.000 0.545 608 L N 4.051 125.367 121.223 0.154 0.000 2.309 608 L HA 0.392 4.738 4.340 0.009 0.000 0.282 608 L C -2.313 174.628 176.870 0.119 0.000 1.036 608 L CA -2.297 52.628 54.840 0.141 0.000 0.806 608 L CB 2.069 44.206 42.059 0.131 0.000 1.220 608 L HN 0.391 nan 8.230 nan 0.000 0.429 609 P HA 0.039 nan 4.420 nan 0.000 0.266 609 P C -0.803 176.554 177.300 0.095 0.000 1.215 609 P CA -0.230 62.937 63.100 0.112 0.000 0.763 609 P CB 0.560 32.331 31.700 0.119 0.000 0.806 610 L N 4.691 125.960 121.223 0.076 0.000 2.259 610 L HA 0.280 4.625 4.340 0.009 0.000 0.288 610 L C 1.255 178.156 176.870 0.050 0.000 1.051 610 L CA 0.108 54.984 54.840 0.060 0.000 0.824 610 L CB 0.373 42.462 42.059 0.050 0.000 1.206 610 L HN 0.217 nan 8.230 nan 0.000 0.429 611 K N 3.327 123.760 120.400 0.054 0.000 2.076 611 K HA 0.061 4.386 4.320 0.009 0.000 0.204 611 K C 0.085 176.705 176.600 0.033 0.000 1.051 611 K CA 0.983 57.298 56.287 0.047 0.000 0.949 611 K CB 0.338 32.871 32.500 0.054 0.000 0.726 611 K HN 0.777 nan 8.250 nan 0.000 0.443 612 E N -0.389 119.830 120.200 0.031 0.000 2.401 612 E HA 0.181 4.537 4.350 0.009 0.000 0.283 612 E C -1.673 174.940 176.600 0.022 0.000 1.053 612 E CA -0.574 55.840 56.400 0.023 0.000 0.842 612 E CB 0.982 30.695 29.700 0.022 0.000 1.222 612 E HN 0.068 nan 8.360 nan 0.000 0.429 613 I N 3.507 124.087 120.570 0.017 0.000 2.378 613 I HA 0.369 4.544 4.170 0.009 0.000 0.291 613 I C 0.311 176.435 176.117 0.012 0.000 0.992 613 I CA -1.066 60.244 61.300 0.016 0.000 1.154 613 I CB 1.428 39.437 38.000 0.015 0.000 1.315 613 I HN 0.311 nan 8.210 nan 0.000 0.448 614 K N 3.917 124.324 120.400 0.010 0.000 2.132 614 K HA 0.295 4.620 4.320 0.009 0.000 0.240 614 K C 1.345 177.949 176.600 0.007 0.000 1.036 614 K CA -0.241 56.051 56.287 0.008 0.000 0.888 614 K CB 0.378 32.882 32.500 0.006 0.000 1.071 614 K HN 0.712 nan 8.250 nan 0.000 0.502 615 R N 1.252 121.755 120.500 0.005 0.000 2.148 615 R HA -0.127 4.218 4.340 0.009 0.000 0.227 615 R C 1.369 177.671 176.300 0.004 0.000 1.103 615 R CA 2.029 58.131 56.100 0.004 0.000 0.983 615 R CB -1.375 28.927 30.300 0.002 0.000 0.874 615 R HN 0.803 nan 8.270 nan 0.000 0.451 616 N N -1.300 117.403 118.700 0.005 0.000 2.461 616 N HA 0.174 4.920 4.740 0.009 0.000 0.188 616 N C 1.269 176.783 175.510 0.007 0.000 1.134 616 N CA 0.882 53.935 53.050 0.005 0.000 0.878 616 N CB 0.423 38.912 38.487 0.003 0.000 0.972 616 N HN 0.648 nan 8.380 nan 0.000 0.456 617 G N -0.647 108.158 108.800 0.008 0.000 2.195 617 G HA2 -0.302 3.664 3.960 0.009 0.000 0.246 617 G HA3 -0.302 3.664 3.960 0.009 0.000 0.246 617 G C -0.308 174.599 174.900 0.011 0.000 0.984 617 G CA -0.108 44.999 45.100 0.012 0.000 0.633 617 G HN 0.477 nan 8.290 nan 0.000 0.525 618 N N 1.018 119.722 118.700 0.007 0.000 2.407 618 N HA 0.407 5.153 4.740 0.009 0.000 0.250 618 N C 0.752 176.266 175.510 0.006 0.000 1.236 618 N CA 0.777 53.828 53.050 0.002 0.000 0.879 618 N CB 0.491 38.977 38.487 -0.002 0.000 1.088 618 N HN 0.858 nan 8.380 nan 0.000 0.450 619 I N -1.627 118.944 120.570 0.002 0.000 2.412 619 I HA 0.548 4.724 4.170 0.009 0.000 0.296 619 I C -0.643 175.478 176.117 0.007 0.000 0.987 619 I CA -1.028 60.277 61.300 0.009 0.000 1.180 619 I CB 1.463 39.472 38.000 0.015 0.000 1.340 619 I HN -0.057 nan 8.210 nan 0.000 0.455 620 V N 6.602 126.529 119.914 0.021 0.000 2.370 620 V HA 0.455 4.581 4.120 0.009 0.000 0.283 620 V C 0.121 176.248 176.094 0.055 0.000 1.023 620 V CA -0.535 61.784 62.300 0.033 0.000 0.857 620 V CB 1.554 33.399 31.823 0.035 0.000 0.985 620 V HN 0.620 nan 8.190 nan 0.000 0.443 621 V N 5.380 125.341 119.914 0.078 0.000 2.628 621 V HA 0.640 4.766 4.120 0.009 0.000 0.306 621 V C -0.182 176.048 176.094 0.227 0.000 1.045 621 V CA -0.534 61.840 62.300 0.124 0.000 0.905 621 V CB 2.028 33.908 31.823 0.095 0.000 0.997 621 V HN 1.060 nan 8.190 nan 0.000 0.436 622 E N 2.881 123.190 120.200 0.182 0.000 2.416 622 E HA 0.626 4.982 4.350 0.009 0.000 0.273 622 E C -1.521 175.098 176.600 0.032 0.000 0.935 622 E CA -1.241 55.218 56.400 0.098 0.000 0.784 622 E CB 2.500 32.225 29.700 0.041 0.000 1.301 622 E HN 0.481 nan 8.360 nan 0.000 0.454 623 K N 1.489 121.795 120.400 -0.157 0.000 2.174 623 K HA 0.463 4.789 4.320 0.009 0.000 0.275 623 K C -0.087 176.506 176.600 -0.011 0.000 1.015 623 K CA -0.487 55.753 56.287 -0.079 0.000 0.933 623 K CB 0.918 33.313 32.500 -0.174 0.000 1.025 623 K HN 0.511 nan 8.250 nan 0.000 0.463 624 I N -1.247 119.354 120.570 0.050 0.000 2.569 624 I HA 0.392 4.568 4.170 0.009 0.000 0.296 624 I C -0.765 175.418 176.117 0.109 0.000 1.028 624 I CA -1.067 60.278 61.300 0.076 0.000 1.082 624 I CB 1.241 39.298 38.000 0.094 0.000 1.264 624 I HN 0.415 nan 8.210 nan 0.000 0.429 625 F N 5.788 125.707 119.950 -0.053 0.000 2.541 625 F HA 0.705 5.236 4.527 0.007 0.000 0.347 625 F C 0.182 175.961 175.800 -0.035 0.000 1.242 625 F CA -0.042 57.930 58.000 -0.047 0.000 1.123 625 F CB -0.302 38.654 39.000 -0.073 0.000 1.354 625 F HN 0.785 nan 8.300 nan 0.000 0.621 626 A N 3.532 126.192 122.820 -0.266 0.000 2.608 626 A HA 0.671 4.996 4.320 0.009 0.000 0.292 626 A C -0.335 177.173 177.584 -0.126 0.000 1.066 626 A CA -0.378 51.578 52.037 -0.136 0.000 0.676 626 A CB 0.180 19.238 19.000 0.096 0.000 1.277 626 A HN 0.859 nan 8.150 nan 0.000 0.413 627 G N 0.125 108.889 108.800 -0.060 0.000 2.621 627 G HA2 0.598 4.564 3.960 0.009 0.000 0.271 627 G HA3 0.598 4.564 3.960 0.009 0.000 0.271 627 G C -2.329 172.577 174.900 0.009 0.000 1.236 627 G CA -1.173 43.899 45.100 -0.047 0.000 0.958 627 G HN 0.594 nan 8.290 nan 0.000 0.512 628 P HA 0.238 nan 4.420 nan 0.000 0.275 628 P C 0.322 177.620 177.300 -0.003 0.000 1.266 628 P CA -0.476 62.635 63.100 0.018 0.000 0.793 628 P CB 0.921 32.626 31.700 0.007 0.000 1.074 632 P HA 0.108 nan 4.420 nan 0.000 0.261 632 P C 1.551 178.853 177.300 0.003 0.000 1.268 632 P CA 0.952 64.043 63.100 -0.015 0.000 0.833 632 P CB 0.574 32.273 31.700 -0.001 0.000 1.231 633 S N 0.524 116.221 115.700 -0.005 0.000 2.419 633 S HA -0.058 4.418 4.470 0.009 0.000 0.233 633 S C 1.984 176.599 174.600 0.025 0.000 1.016 633 S CA 0.882 59.087 58.200 0.008 0.000 0.974 633 S CB -0.986 62.209 63.200 -0.008 0.000 0.786 633 S HN 0.158 nan 8.310 nan 0.000 0.492 634 A N 0.823 123.651 122.820 0.013 0.000 2.235 634 A HA 0.148 4.473 4.320 0.009 0.000 0.208 634 A C 2.151 179.774 177.584 0.065 0.000 1.172 634 A CA 0.482 52.536 52.037 0.028 0.000 0.786 634 A CB -0.492 18.505 19.000 -0.005 0.000 0.804 634 A HN 0.642 nan 8.150 nan 0.000 0.479 635 Q N -0.997 118.856 119.800 0.089 0.000 2.119 635 Q HA -0.137 4.209 4.340 0.009 0.000 0.201 635 Q C 1.994 178.112 176.000 0.197 0.000 0.972 635 Q CA 1.321 57.251 55.803 0.212 0.000 0.847 635 Q CB -0.297 28.580 28.738 0.232 0.000 0.903 635 Q HN 0.616 nan 8.270 nan 0.000 0.433 636 L N 0.541 121.817 121.223 0.088 0.000 1.990 636 L HA -0.122 4.223 4.340 0.009 0.000 0.213 636 L C 2.085 178.902 176.870 -0.089 0.000 1.072 636 L CA 2.503 57.341 54.840 -0.003 0.000 0.755 636 L CB -1.156 40.921 42.059 0.029 0.000 0.889 636 L HN 0.184 nan 8.230 nan 0.000 0.432 637 G N -0.655 108.138 108.800 -0.011 0.000 2.422 637 G HA2 -0.231 3.735 3.960 0.009 0.000 0.218 637 G HA3 -0.231 3.735 3.960 0.009 0.000 0.218 637 G C 1.641 176.512 174.900 -0.047 0.000 1.146 637 G CA 1.080 46.147 45.100 -0.056 0.000 0.769 637 G HN 0.450 nan 8.290 nan 0.000 0.547 638 L N 0.490 121.758 121.223 0.075 0.000 2.056 638 L HA -0.058 4.287 4.340 0.009 0.000 0.207 638 L C 3.134 180.149 176.870 0.242 0.000 1.078 638 L CA 1.264 56.220 54.840 0.194 0.000 0.749 638 L CB -0.378 41.870 42.059 0.314 0.000 0.901 638 L HN 0.372 nan 8.230 nan 0.000 0.433 639 S N 0.165 115.939 115.700 0.123 0.000 2.356 639 S HA -0.160 4.316 4.470 0.009 0.000 0.223 639 S C 2.035 176.495 174.600 -0.232 0.000 1.032 639 S CA 1.154 59.174 58.200 -0.300 0.000 1.005 639 S CB -0.232 62.575 63.200 -0.655 0.000 0.867 639 S HN 0.290 nan 8.310 nan 0.000 0.449 640 L N 0.710 121.789 121.223 -0.239 0.000 2.012 640 L HA -0.123 4.223 4.340 0.009 0.000 0.210 640 L C 2.573 179.341 176.870 -0.170 0.000 1.073 640 L CA 1.301 55.987 54.840 -0.257 0.000 0.748 640 L CB -0.685 41.101 42.059 -0.456 0.000 0.891 640 L HN 0.360 nan 8.230 nan 0.000 0.431 641 L N 0.128 121.267 121.223 -0.140 0.000 2.042 641 L HA -0.168 4.177 4.340 0.009 0.000 0.210 641 L C 2.323 179.135 176.870 -0.097 0.000 1.076 641 L CA 2.048 56.818 54.840 -0.116 0.000 0.749 641 L CB -0.313 41.636 42.059 -0.183 0.000 0.893 641 L HN 0.236 nan 8.230 nan 0.000 0.432 642 V N -4.230 115.613 119.914 -0.119 0.000 3.506 642 V HA 0.125 4.250 4.120 0.009 0.000 0.263 642 V C 1.468 177.501 176.094 -0.101 0.000 1.203 642 V CA 1.468 63.697 62.300 -0.119 0.000 1.133 642 V CB -0.588 31.077 31.823 -0.265 0.000 0.802 642 V HN 0.515 nan 8.190 nan 0.000 0.459 643 N N -0.024 118.607 118.700 -0.115 0.000 2.516 643 N HA 0.130 4.876 4.740 0.009 0.000 0.197 643 N C 1.056 176.517 175.510 -0.082 0.000 1.064 643 N CA 0.771 53.757 53.050 -0.108 0.000 0.866 643 N CB 0.472 38.869 38.487 -0.150 0.000 1.255 643 N HN 0.411 nan 8.380 nan 0.000 0.447 644 D N -0.043 120.304 120.400 -0.088 0.000 2.473 644 D HA 0.202 4.848 4.640 0.009 0.000 0.230 644 D C -0.021 176.254 176.300 -0.042 0.000 1.097 644 D CA 0.206 54.166 54.000 -0.068 0.000 0.861 644 D CB 1.576 42.321 40.800 -0.093 0.000 1.114 644 D HN 0.135 nan 8.370 nan 0.000 0.500 645 I N 1.959 122.505 120.570 -0.039 0.000 2.315 645 I HA 0.071 4.246 4.170 0.009 0.000 0.291 645 I C 1.283 177.410 176.117 0.018 0.000 1.006 645 I CA -0.081 61.216 61.300 -0.004 0.000 1.265 645 I CB 1.767 39.768 38.000 0.002 0.000 1.387 645 I HN -0.273 nan 8.210 nan 0.000 0.475 646 E N 3.065 123.279 120.200 0.024 0.000 2.330 646 E HA 0.155 4.510 4.350 0.009 0.000 0.200 646 E C -0.476 176.149 176.600 0.042 0.000 0.922 646 E CA 0.659 57.078 56.400 0.031 0.000 0.935 646 E CB 0.685 30.397 29.700 0.020 0.000 0.917 646 E HN 0.553 nan 8.360 nan 0.000 0.491 647 D N -1.118 119.307 120.400 0.042 0.000 2.837 647 D HA 0.475 5.120 4.640 0.009 0.000 0.220 647 D C 0.012 176.341 176.300 0.048 0.000 1.236 647 D CA 0.587 54.614 54.000 0.044 0.000 0.838 647 D CB 2.025 42.845 40.800 0.033 0.000 1.647 647 D HN 0.170 nan 8.370 nan 0.000 0.486 648 G N -0.213 108.619 108.800 0.053 0.000 2.760 648 G HA2 -0.016 3.949 3.960 0.009 0.000 0.246 648 G HA3 -0.016 3.949 3.960 0.009 0.000 0.246 648 G C -1.181 173.760 174.900 0.068 0.000 1.359 648 G CA -0.466 44.666 45.100 0.053 0.000 0.861 648 G HN 0.652 nan 8.290 nan 0.000 0.541 649 V N 1.792 121.746 119.914 0.067 0.000 2.447 649 V HA 0.501 4.627 4.120 0.009 0.000 0.292 649 V C -1.837 174.307 176.094 0.083 0.000 1.021 649 V CA -1.044 61.306 62.300 0.083 0.000 0.850 649 V CB 1.638 33.505 31.823 0.073 0.000 1.005 649 V HN 0.771 nan 8.190 nan 0.000 0.426 650 P HA 0.218 nan 4.420 nan 0.000 0.266 650 P C -0.031 177.292 177.300 0.038 0.000 1.195 650 P CA -0.048 63.119 63.100 0.112 0.000 0.768 650 P CB 0.722 32.576 31.700 0.257 0.000 0.838 654 F N 2.131 122.080 119.950 -0.001 0.000 2.427 654 F HA 0.762 5.295 4.527 0.010 0.000 0.346 654 F C 0.555 176.352 175.800 -0.005 0.000 1.120 654 F CA -0.416 57.584 58.000 0.000 0.000 1.033 654 F CB 2.075 41.078 39.000 0.005 0.000 1.126 654 F HN 0.423 nan 8.300 nan 0.000 0.462 655 T N 2.127 116.781 114.554 0.167 0.000 2.879 655 T HA 0.785 5.140 4.350 0.009 0.000 0.290 655 T C -0.578 174.169 174.700 0.080 0.000 0.993 655 T CA -0.427 61.727 62.100 0.090 0.000 0.975 655 T CB 1.023 69.909 68.868 0.029 0.000 0.981 655 T HN 1.087 nan 8.240 nan 0.000 0.439 656 G N 2.998 111.836 108.800 0.064 0.000 2.368 656 G HA2 0.314 4.279 3.960 0.009 0.000 0.303 656 G HA3 0.314 4.279 3.960 0.009 0.000 0.303 656 G C -1.494 173.437 174.900 0.051 0.000 1.590 656 G CA -0.840 44.290 45.100 0.050 0.000 0.938 656 G HN 0.823 nan 8.290 nan 0.000 0.675 657 E N 0.479 120.704 120.200 0.042 0.000 2.313 657 E HA 0.496 4.852 4.350 0.009 0.000 0.272 657 E C -0.028 176.607 176.600 0.058 0.000 1.038 657 E CA -0.838 55.593 56.400 0.052 0.000 0.863 657 E CB 0.695 30.417 29.700 0.036 0.000 1.060 657 E HN 0.281 nan 8.360 nan 0.000 0.402 658 I N 3.410 124.036 120.570 0.093 0.000 2.342 658 I HA 0.232 4.408 4.170 0.009 0.000 0.291 658 I C 0.816 176.977 176.117 0.074 0.000 1.010 658 I CA -0.314 61.032 61.300 0.076 0.000 1.308 658 I CB 0.467 38.526 38.000 0.100 0.000 1.400 658 I HN 0.645 nan 8.210 nan 0.000 0.488 659 A N 5.058 127.902 122.820 0.039 0.000 2.292 659 A HA 0.112 4.437 4.320 0.009 0.000 0.265 659 A C 0.965 178.575 177.584 0.043 0.000 1.133 659 A CA -0.028 52.030 52.037 0.035 0.000 0.807 659 A CB 0.091 19.102 19.000 0.018 0.000 1.102 659 A HN 0.727 nan 8.150 nan 0.000 0.502 660 D N -0.462 119.959 120.400 0.035 0.000 2.219 660 D HA -0.084 4.562 4.640 0.009 0.000 0.205 660 D C 1.201 177.518 176.300 0.029 0.000 0.970 660 D CA 1.613 55.636 54.000 0.038 0.000 0.851 660 D CB -0.142 40.675 40.800 0.028 0.000 0.943 660 D HN 0.679 nan 8.370 nan 0.000 0.488 661 D N 0.409 120.818 120.400 0.014 0.000 2.350 661 D HA -0.145 4.500 4.640 0.009 0.000 0.216 661 D C 0.247 176.541 176.300 -0.009 0.000 0.968 661 D CA 0.418 54.419 54.000 0.002 0.000 0.894 661 D CB -0.444 40.353 40.800 -0.005 0.000 0.909 661 D HN 0.221 nan 8.370 nan 0.000 0.520 662 E N -1.130 119.067 120.200 -0.005 0.000 3.181 662 E HA -0.258 4.098 4.350 0.009 0.000 0.293 662 E C 0.296 176.834 176.600 -0.103 0.000 0.936 662 E CA 0.980 57.353 56.400 -0.045 0.000 0.975 662 E CB -1.188 28.489 29.700 -0.038 0.000 1.496 662 E HN 0.600 nan 8.360 nan 0.000 0.429 663 E N -1.475 118.684 120.200 -0.068 0.000 2.783 663 E HA 0.052 4.407 4.350 0.009 0.000 0.205 663 E C -0.110 176.460 176.600 -0.050 0.000 0.955 663 E CA 0.241 56.597 56.400 -0.074 0.000 1.594 663 E CB 0.582 30.247 29.700 -0.058 0.000 1.686 663 E HN 0.012 nan 8.360 nan 0.000 0.902 664 T N 2.517 117.055 114.554 -0.027 0.000 2.901 664 T HA 0.275 4.630 4.350 0.009 0.000 0.301 664 T C 0.259 174.956 174.700 -0.005 0.000 1.012 664 T CA 0.206 62.298 62.100 -0.013 0.000 1.135 664 T CB 0.674 69.539 68.868 -0.005 0.000 0.936 664 T HN 0.022 nan 8.240 nan 0.000 0.539 665 I N 3.583 124.154 120.570 0.001 0.000 2.331 665 I HA 0.366 4.541 4.170 0.009 0.000 0.292 665 I C 0.107 176.234 176.117 0.017 0.000 0.998 665 I CA -0.497 60.810 61.300 0.012 0.000 1.267 665 I CB 0.823 38.834 38.000 0.019 0.000 1.386 665 I HN 0.436 nan 8.210 nan 0.000 0.476 666 I N 8.039 128.622 120.570 0.021 0.000 2.359 666 I HA 0.349 4.524 4.170 0.009 0.000 0.294 666 I C -2.181 173.948 176.117 0.020 0.000 0.987 666 I CA -2.101 59.210 61.300 0.019 0.000 1.225 666 I CB 1.482 39.494 38.000 0.020 0.000 1.366 666 I HN 0.236 nan 8.210 nan 0.000 0.466 667 P HA 0.084 nan 4.420 nan 0.000 0.268 667 P C -0.867 176.439 177.300 0.011 0.000 1.208 667 P CA 0.052 63.161 63.100 0.014 0.000 0.777 667 P CB 0.417 32.123 31.700 0.011 0.000 0.875 668 I N -0.816 119.759 120.570 0.008 0.000 3.436 668 I HA 0.550 4.725 4.170 0.009 0.000 0.300 668 I C -0.793 175.322 176.117 -0.003 0.000 1.131 668 I CA -1.255 60.047 61.300 0.003 0.000 1.001 668 I CB 0.335 38.337 38.000 0.003 0.000 1.305 668 I HN 0.181 nan 8.210 nan 0.000 0.494 669 C N 1.538 120.833 119.300 -0.008 0.000 2.401 669 C HA 0.682 5.147 4.460 0.009 0.000 0.365 669 C C 1.081 176.062 174.990 -0.016 0.000 1.250 669 C CA 0.681 59.693 59.018 -0.010 0.000 2.131 669 C CB -0.281 27.453 27.740 -0.009 0.000 2.445 669 C HN 1.305 nan 8.230 nan 0.000 0.550 670 G N 2.532 111.323 108.800 -0.014 0.000 2.212 670 G HA2 -0.200 3.765 3.960 0.009 0.000 0.255 670 G HA3 -0.200 3.765 3.960 0.009 0.000 0.255 670 G C 0.545 175.427 174.900 -0.030 0.000 1.062 670 G CA 0.380 45.469 45.100 -0.018 0.000 0.815 670 G HN 0.919 nan 8.290 nan 0.000 0.497 671 V N -0.165 119.734 119.914 -0.026 0.000 2.392 671 V HA -0.172 3.954 4.120 0.009 0.000 0.249 671 V C 2.542 178.605 176.094 -0.053 0.000 1.059 671 V CA 3.021 65.300 62.300 -0.035 0.000 1.051 671 V CB -0.175 31.636 31.823 -0.020 0.000 0.658 671 V HN 0.518 nan 8.190 nan 0.000 0.455 672 D N -0.205 120.172 120.400 -0.039 0.000 2.178 672 D HA -0.116 4.530 4.640 0.009 0.000 0.201 672 D C 1.996 178.259 176.300 -0.062 0.000 0.980 672 D CA 1.366 55.341 54.000 -0.042 0.000 0.842 672 D CB -0.079 40.711 40.800 -0.017 0.000 0.948 672 D HN 0.409 nan 8.370 nan 0.000 0.472 673 I N 0.727 121.264 120.570 -0.055 0.000 2.400 673 I HA -0.042 4.134 4.170 0.009 0.000 0.248 673 I C 2.453 178.508 176.117 -0.103 0.000 1.109 673 I CA 0.388 61.651 61.300 -0.063 0.000 1.425 673 I CB -1.265 36.715 38.000 -0.033 0.000 1.094 673 I HN -0.141 nan 8.210 nan 0.000 0.425 674 A N 1.335 124.095 122.820 -0.101 0.000 1.917 674 A HA -0.188 4.138 4.320 0.009 0.000 0.219 674 A C 2.570 180.044 177.584 -0.182 0.000 1.182 674 A CA 2.278 54.244 52.037 -0.119 0.000 0.633 674 A CB -0.753 18.194 19.000 -0.088 0.000 0.819 674 A HN 0.411 nan 8.150 nan 0.000 0.448 675 A N -0.248 122.436 122.820 -0.226 0.000 1.873 675 A HA -0.043 4.282 4.320 0.009 0.000 0.215 675 A C 2.122 179.349 177.584 -0.595 0.000 1.186 675 A CA 1.442 53.208 52.037 -0.451 0.000 0.616 675 A CB -0.594 18.195 19.000 -0.353 0.000 0.823 675 A HN 0.490 nan 8.150 nan 0.000 0.442 676 I N -0.127 120.267 120.570 -0.294 0.000 2.208 676 I HA -0.314 3.862 4.170 0.009 0.000 0.245 676 I C 2.959 178.991 176.117 -0.141 0.000 1.097 676 I CA 1.100 62.302 61.300 -0.164 0.000 1.363 676 I CB -0.289 37.666 38.000 -0.075 0.000 1.051 676 I HN 0.371 nan 8.210 nan 0.000 0.413 677 A N 0.638 123.362 122.820 -0.161 0.000 1.902 677 A HA -0.164 4.161 4.320 0.009 0.000 0.217 677 A C 2.548 180.071 177.584 -0.103 0.000 1.181 677 A CA 1.860 53.816 52.037 -0.134 0.000 0.623 677 A CB -0.872 18.040 19.000 -0.146 0.000 0.818 677 A HN 0.429 nan 8.150 nan 0.000 0.443 678 A N -0.463 122.273 122.820 -0.140 0.000 1.858 678 A HA -0.210 4.115 4.320 0.009 0.000 0.216 678 A C 1.929 179.527 177.584 0.024 0.000 1.190 678 A CA 1.719 53.704 52.037 -0.086 0.000 0.617 678 A CB -1.169 17.752 19.000 -0.132 0.000 0.827 678 A HN 0.766 nan 8.150 nan 0.000 0.443 679 H N -0.798 118.245 119.070 -0.045 0.000 2.421 679 H HA -0.082 4.479 4.556 0.007 0.000 0.298 679 H C 1.947 177.257 175.328 -0.030 0.000 1.087 679 H CA 1.026 57.052 56.048 -0.036 0.000 1.330 679 H CB 0.024 29.768 29.762 -0.030 0.000 1.388 679 H HN 0.611 nan 8.280 nan 0.000 0.526 680 E N 0.686 120.933 120.200 0.078 0.000 2.265 680 E HA -0.146 4.210 4.350 0.009 0.000 0.196 680 E C 1.236 177.850 176.600 0.024 0.000 0.996 680 E CA 0.692 57.113 56.400 0.035 0.000 0.832 680 E CB 0.156 29.857 29.700 0.002 0.000 0.756 680 E HN 0.589 nan 8.360 nan 0.000 0.491 681 Q N -0.812 119.001 119.800 0.023 0.000 2.188 681 Q HA 0.149 4.494 4.340 0.009 0.000 0.212 681 Q C 0.475 176.484 176.000 0.015 0.000 0.846 681 Q CA 0.230 56.041 55.803 0.014 0.000 0.989 681 Q CB 1.405 30.145 28.738 0.004 0.000 1.114 681 Q HN 0.319 nan 8.270 nan 0.000 0.488 682 G N 1.528 110.344 108.800 0.026 0.000 2.198 682 G HA2 -0.276 3.690 3.960 0.009 0.000 0.260 682 G HA3 -0.276 3.690 3.960 0.009 0.000 0.260 682 G C -0.111 174.794 174.900 0.009 0.000 1.025 682 G CA 0.251 45.357 45.100 0.010 0.000 0.769 682 G HN 0.277 nan 8.290 nan 0.000 0.507 683 L N 0.941 122.185 121.223 0.034 0.000 2.334 683 L HA 0.552 4.898 4.340 0.009 0.000 0.276 683 L C -1.733 175.171 176.870 0.056 0.000 1.014 683 L CA -2.557 52.289 54.840 0.011 0.000 0.815 683 L CB 2.098 44.143 42.059 -0.023 0.000 1.268 683 L HN -0.086 nan 8.230 nan 0.000 0.428 684 P HA 0.116 nan 4.420 nan 0.000 0.275 684 P C -0.964 176.312 177.300 -0.040 0.000 1.228 684 P CA -0.510 62.603 63.100 0.022 0.000 0.786 684 P CB 1.482 33.162 31.700 -0.033 0.000 0.927 685 L N 4.005 125.227 121.223 -0.002 0.000 2.276 685 L HA 0.349 4.694 4.340 0.009 0.000 0.286 685 L C -0.461 176.371 176.870 -0.062 0.000 1.061 685 L CA -0.337 54.458 54.840 -0.075 0.000 0.807 685 L CB 0.030 42.036 42.059 -0.089 0.000 1.177 685 L HN 0.173 nan 8.230 nan 0.000 0.429 686 I N 4.917 125.426 120.570 -0.101 0.000 2.404 686 I HA 0.830 5.006 4.170 0.009 0.000 0.293 686 I C 0.569 176.731 176.117 0.075 0.000 0.992 686 I CA -0.356 60.933 61.300 -0.018 0.000 1.149 686 I CB 0.573 38.541 38.000 -0.052 0.000 1.315 686 I HN 0.728 nan 8.210 nan 0.000 0.446 687 G N 4.529 113.378 108.800 0.081 0.000 2.494 687 G HA2 0.212 4.177 3.960 0.009 0.000 0.308 687 G HA3 0.212 4.177 3.960 0.009 0.000 0.308 687 G C -1.410 173.526 174.900 0.060 0.000 1.263 687 G CA -0.417 44.731 45.100 0.080 0.000 0.840 687 G HN 0.439 nan 8.290 nan 0.000 0.479 688 N N 0.740 119.466 118.700 0.044 0.000 2.813 688 N HA 0.346 5.091 4.740 0.009 0.000 0.282 688 N C -0.449 175.076 175.510 0.024 0.000 1.748 688 N CA -0.314 52.755 53.050 0.033 0.000 0.860 688 N CB 0.042 38.547 38.487 0.030 0.000 1.204 688 N HN 0.804 nan 8.380 nan 0.000 0.490 689 Q N -0.858 118.955 119.800 0.022 0.000 2.721 689 Q HA 0.475 4.820 4.340 0.009 0.000 0.282 689 Q C -3.150 172.859 176.000 0.015 0.000 0.932 689 Q CA -1.679 54.134 55.803 0.016 0.000 0.816 689 Q CB 0.818 29.564 28.738 0.013 0.000 1.506 689 Q HN -0.031 nan 8.270 nan 0.000 0.399 690 P HA 0.123 nan 4.420 nan 0.000 0.264 690 P C 0.605 177.911 177.300 0.010 0.000 1.183 690 P CA 2.068 65.175 63.100 0.012 0.000 0.763 690 P CB 0.456 32.162 31.700 0.010 0.000 0.807 691 G N 0.912 109.720 108.800 0.014 0.000 2.339 691 G HA2 -0.212 3.753 3.960 0.009 0.000 0.209 691 G HA3 -0.212 3.753 3.960 0.009 0.000 0.209 691 G C 0.234 175.141 174.900 0.013 0.000 1.015 691 G CA 0.027 45.133 45.100 0.011 0.000 0.635 691 G HN 0.705 nan 8.290 nan 0.000 0.499 692 V N -1.013 118.909 119.914 0.013 0.000 3.319 692 V HA 0.605 4.731 4.120 0.009 0.000 0.303 692 V C 1.122 177.240 176.094 0.040 0.000 1.094 692 V CA 0.842 63.151 62.300 0.016 0.000 1.106 692 V CB 1.083 32.916 31.823 0.016 0.000 1.099 692 V HN 0.107 nan 8.190 nan 0.000 0.476 693 D N -0.159 120.271 120.400 0.050 0.000 2.271 693 D HA 0.124 4.769 4.640 0.009 0.000 0.206 693 D C 0.289 176.605 176.300 0.027 0.000 0.967 693 D CA 0.949 54.981 54.000 0.054 0.000 0.867 693 D CB 0.410 41.255 40.800 0.075 0.000 0.960 693 D HN 0.743 nan 8.370 nan 0.000 0.509 694 E N 1.258 121.473 120.200 0.024 0.000 2.281 694 E HA 0.221 4.576 4.350 0.009 0.000 0.266 694 E C -0.797 175.826 176.600 0.037 0.000 0.893 694 E CA -0.218 56.197 56.400 0.026 0.000 0.798 694 E CB 2.074 31.787 29.700 0.021 0.000 1.245 694 E HN 0.142 nan 8.360 nan 0.000 0.410 695 E N 1.648 121.870 120.200 0.037 0.000 2.146 695 E HA 0.399 4.755 4.350 0.009 0.000 0.282 695 E C -0.081 176.547 176.600 0.047 0.000 0.989 695 E CA -0.789 55.635 56.400 0.039 0.000 0.799 695 E CB 1.865 31.582 29.700 0.029 0.000 1.088 695 E HN 0.230 nan 8.360 nan 0.000 0.397 696 V N -0.640 119.307 119.914 0.055 0.000 2.577 696 V HA 0.590 4.715 4.120 0.009 0.000 0.303 696 V C 0.849 176.967 176.094 0.040 0.000 1.042 696 V CA -0.747 61.587 62.300 0.056 0.000 0.872 696 V CB 1.219 33.092 31.823 0.085 0.000 0.998 696 V HN 0.747 nan 8.190 nan 0.000 0.423 697 R N 3.295 123.811 120.500 0.026 0.000 2.115 697 R HA 0.194 4.540 4.340 0.009 0.000 0.226 697 R C 0.714 177.018 176.300 0.006 0.000 1.100 697 R CA 1.874 57.983 56.100 0.014 0.000 0.980 697 R CB -0.993 29.311 30.300 0.007 0.000 0.875 697 R HN 1.148 nan 8.270 nan 0.000 0.445 698 N N -3.976 114.725 118.700 0.002 0.000 2.853 698 N HA 0.108 4.854 4.740 0.009 0.000 0.258 698 N C 0.668 176.162 175.510 -0.026 0.000 1.444 698 N CA 0.089 53.129 53.050 -0.016 0.000 0.837 698 N CB 0.759 39.231 38.487 -0.024 0.000 1.489 698 N HN -0.028 nan 8.380 nan 0.000 0.529 699 T N -3.034 111.484 114.554 -0.059 0.000 2.833 699 T HA -0.100 4.256 4.350 0.009 0.000 0.269 699 T C 1.423 176.084 174.700 -0.066 0.000 1.054 699 T CA 1.593 63.638 62.100 -0.092 0.000 1.135 699 T CB -0.778 68.004 68.868 -0.144 0.000 0.869 699 T HN 0.402 nan 8.240 nan 0.000 0.466 700 S N 1.779 117.451 115.700 -0.046 0.000 2.382 700 S HA 0.110 4.585 4.470 0.009 0.000 0.228 700 S C 1.946 176.557 174.600 0.019 0.000 1.027 700 S CA 0.974 59.160 58.200 -0.022 0.000 0.991 700 S CB -0.522 62.658 63.200 -0.032 0.000 0.823 700 S HN 0.423 nan 8.310 nan 0.000 0.469 701 L N 0.867 122.102 121.223 0.021 0.000 2.156 701 L HA -0.042 4.303 4.340 0.009 0.000 0.208 701 L C 2.714 179.652 176.870 0.114 0.000 1.095 701 L CA 0.999 55.878 54.840 0.065 0.000 0.770 701 L CB -0.585 41.498 42.059 0.040 0.000 0.914 701 L HN 0.318 nan 8.230 nan 0.000 0.439 702 A N 0.071 122.936 122.820 0.076 0.000 1.872 702 A HA -0.086 4.239 4.320 0.009 0.000 0.214 702 A C 2.538 180.179 177.584 0.095 0.000 1.187 702 A CA 1.414 53.518 52.037 0.111 0.000 0.614 702 A CB -0.679 18.346 19.000 0.042 0.000 0.826 702 A HN 0.348 nan 8.150 nan 0.000 0.442 703 A N -0.919 121.914 122.820 0.021 0.000 1.978 703 A HA -0.219 4.107 4.320 0.009 0.000 0.220 703 A C 1.994 179.627 177.584 0.081 0.000 1.170 703 A CA 2.220 54.268 52.037 0.017 0.000 0.636 703 A CB -0.841 18.151 19.000 -0.014 0.000 0.810 703 A HN 0.771 nan 8.150 nan 0.000 0.448 704 H N -0.370 118.710 119.070 0.017 0.000 2.357 704 H HA 0.067 4.628 4.556 0.010 0.000 0.301 704 H C 1.752 177.105 175.328 0.041 0.000 1.082 704 H CA 1.615 57.677 56.048 0.023 0.000 1.342 704 H CB -0.210 29.561 29.762 0.014 0.000 1.389 704 H HN 0.353 nan 8.280 nan 0.000 0.511 705 L N -0.110 121.137 121.223 0.041 0.000 2.079 705 L HA -0.193 4.153 4.340 0.009 0.000 0.210 705 L C 2.323 179.192 176.870 -0.001 0.000 1.081 705 L CA 1.324 56.168 54.840 0.007 0.000 0.752 705 L CB -0.414 41.704 42.059 0.098 0.000 0.896 705 L HN 0.392 nan 8.230 nan 0.000 0.433 706 I N -0.571 120.039 120.570 0.066 0.000 2.151 706 I HA -0.347 3.828 4.170 0.009 0.000 0.243 706 I C 2.609 178.721 176.117 -0.009 0.000 1.080 706 I CA 1.334 62.677 61.300 0.073 0.000 1.339 706 I CB -0.321 37.743 38.000 0.107 0.000 1.039 706 I HN 0.391 nan 8.210 nan 0.000 0.409 707 Q N -0.135 119.623 119.800 -0.071 0.000 2.297 707 Q HA -0.127 4.218 4.340 0.009 0.000 0.204 707 Q C 2.188 178.097 176.000 -0.152 0.000 0.962 707 Q CA 2.012 57.751 55.803 -0.108 0.000 0.879 707 Q CB -0.329 28.340 28.738 -0.116 0.000 0.947 707 Q HN 0.684 nan 8.270 nan 0.000 0.462 708 T N -3.819 110.606 114.554 -0.214 0.000 3.018 708 T HA 0.417 4.773 4.350 0.009 0.000 0.246 708 T C 0.956 175.603 174.700 -0.088 0.000 1.026 708 T CA 0.541 62.534 62.100 -0.178 0.000 1.081 708 T CB 0.631 69.348 68.868 -0.251 0.000 0.970 708 T HN 0.391 nan 8.240 nan 0.000 0.475 709 G N 0.812 109.570 108.800 -0.069 0.000 2.712 709 G HA2 0.232 4.197 3.960 0.009 0.000 0.683 709 G HA3 0.232 4.197 3.960 0.009 0.000 0.683 709 G C -0.164 174.716 174.900 -0.032 0.000 1.320 709 G CA 0.028 45.105 45.100 -0.039 0.000 0.847 709 G HN 1.259 nan 8.290 nan 0.000 0.553 710 T N -2.570 111.968 114.554 -0.027 0.000 2.564 710 T HA 0.907 5.263 4.350 0.009 0.000 0.265 710 T C -0.075 174.611 174.700 -0.023 0.000 0.908 710 T CA 0.045 62.131 62.100 -0.022 0.000 1.166 710 T CB 1.873 70.724 68.868 -0.027 0.000 1.497 710 T HN 1.900 nan 8.240 nan 0.000 0.484 711 L N 0.000 121.208 121.223 -0.026 0.000 2.949 711 L HA 0.000 4.346 4.340 0.009 0.000 0.249 711 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 711 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 711 L HN 0.000 nan 8.230 nan 0.000 0.502