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 2dwy_1_C DATA FIRST_RESID 507 DATA SEQUENCE IKPSXILPVT VYDQHGFRIL FHFARDPLPG RSDVLVVVVS MLSTAPQPIR DATA SEQUENCE NIVFQSAVPK VMKVKLQPPS GTELPAFNPI VHPSAITQVL LLANPQKEKV DATA SEQUENCE RLRYKLTFTM GDQTYNEMGD VDQFPPPETW GSL 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 507 I HA 0.000 nan 4.170 nan 0.000 0.288 507 I C 0.000 176.129 176.117 0.020 0.000 1.063 507 I CA 0.000 61.313 61.300 0.022 0.000 1.566 507 I CB 0.000 38.011 38.000 0.018 0.000 1.214 508 K N 1.245 121.655 120.400 0.018 0.000 2.306 508 K HA 0.385 4.705 4.320 -0.001 0.000 0.200 508 K C -0.903 175.706 176.600 0.016 0.000 1.083 508 K CA 0.554 56.851 56.287 0.015 0.000 0.959 508 K CB -0.655 31.852 32.500 0.012 0.000 0.994 508 K HN 0.318 nan 8.250 nan 0.000 0.492 509 P HA 0.168 nan 4.420 nan 0.000 0.342 509 P C -0.162 177.153 177.300 0.024 0.000 1.397 509 P CA -0.320 62.791 63.100 0.019 0.000 0.838 509 P CB 0.323 32.034 31.700 0.018 0.000 2.030 513 L N 6.565 127.873 121.223 0.142 0.000 2.417 513 L HA 0.424 4.763 4.340 -0.001 0.000 0.268 513 L C -1.882 175.064 176.870 0.127 0.000 1.158 513 L CA -1.401 53.504 54.840 0.108 0.000 0.819 513 L CB 0.492 42.590 42.059 0.066 0.000 1.112 513 L HN 0.318 nan 8.230 nan 0.000 0.458 514 P HA 0.189 nan 4.420 nan 0.000 0.276 514 P C -1.106 176.094 177.300 -0.167 0.000 1.252 514 P CA -0.330 62.638 63.100 -0.220 0.000 0.802 514 P CB 1.533 32.995 31.700 -0.396 0.000 1.035 515 V N 0.952 120.704 119.914 -0.271 0.000 2.443 515 V HA 0.177 4.297 4.120 -0.001 0.000 0.293 515 V C 0.331 176.237 176.094 -0.313 0.000 1.021 515 V CA -0.433 61.747 62.300 -0.200 0.000 0.848 515 V CB 1.564 33.330 31.823 -0.095 0.000 0.998 515 V HN 0.551 nan 8.190 nan 0.000 0.424 516 T N 4.260 118.662 114.554 -0.254 0.000 2.853 516 T HA 0.152 4.501 4.350 -0.001 0.000 0.298 516 T C 1.081 175.595 174.700 -0.309 0.000 0.978 516 T CA 0.490 62.429 62.100 -0.268 0.000 1.152 516 T CB 1.120 69.873 68.868 -0.193 0.000 0.914 516 T HN 0.775 nan 8.240 nan 0.000 0.539 517 V N 2.116 121.788 119.914 -0.404 0.000 3.379 517 V HA 0.456 4.575 4.120 -0.001 0.000 0.249 517 V C 0.043 176.028 176.094 -0.181 0.000 1.184 517 V CA 0.265 62.312 62.300 -0.422 0.000 1.106 517 V CB -0.381 30.931 31.823 -0.852 0.000 0.826 517 V HN 0.752 nan 8.190 nan 0.000 0.465 518 Y N 0.252 120.357 120.300 -0.325 0.000 2.571 518 Y HA 0.683 5.232 4.550 -0.001 0.000 0.341 518 Y C -1.932 173.855 175.900 -0.189 0.000 1.076 518 Y CA -0.730 57.260 58.100 -0.184 0.000 1.029 518 Y CB 2.354 40.689 38.460 -0.208 0.000 1.308 518 Y HN 0.162 nan 8.280 nan 0.000 0.461 519 D N 3.730 123.720 120.400 -0.684 0.000 2.492 519 D HA 0.237 4.877 4.640 -0.001 0.000 0.229 519 D C -1.762 174.264 176.300 -0.456 0.000 1.345 519 D CA 0.000 53.762 54.000 -0.396 0.000 0.912 519 D CB 0.468 41.123 40.800 -0.241 0.000 1.526 519 D HN 0.715 nan 8.370 nan 0.000 0.505 520 Q N 0.498 120.085 119.800 -0.356 0.000 2.435 520 Q HA 0.402 4.741 4.340 -0.001 0.000 0.282 520 Q C -0.522 175.587 176.000 0.183 0.000 1.020 520 Q CA -0.800 54.903 55.803 -0.166 0.000 0.820 520 Q CB 1.818 30.438 28.738 -0.196 0.000 1.436 520 Q HN 0.433 nan 8.270 nan 0.000 0.395 521 H N 0.128 119.212 119.070 0.023 0.000 2.921 521 H HA -0.224 4.331 4.556 -0.001 0.000 0.281 521 H C 0.939 176.293 175.328 0.044 0.000 1.165 521 H CA 1.497 57.577 56.048 0.052 0.000 1.151 521 H CB -1.608 28.202 29.762 0.080 0.000 1.311 521 H HN 1.081 nan 8.280 nan 0.000 0.361 522 G N -0.919 107.927 108.800 0.077 0.000 2.212 522 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.266 522 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.266 522 G C 0.295 175.263 174.900 0.113 0.000 0.978 522 G CA 0.175 45.298 45.100 0.038 0.000 0.632 522 G HN 0.655 nan 8.290 nan 0.000 0.537 523 F N 2.282 122.215 119.950 -0.029 0.000 2.404 523 F HA 0.621 5.147 4.527 -0.001 0.000 0.359 523 F C 0.821 176.634 175.800 0.022 0.000 1.134 523 F CA -1.087 56.865 58.000 -0.079 0.000 1.160 523 F CB 0.312 39.147 39.000 -0.275 0.000 1.186 523 F HN -0.005 nan 8.300 nan 0.000 0.526 524 R N 6.112 126.627 120.500 0.025 0.000 2.532 524 R HA 0.682 5.021 4.340 -0.001 0.000 0.295 524 R C -1.148 174.987 176.300 -0.275 0.000 0.968 524 R CA -0.675 55.351 56.100 -0.123 0.000 0.916 524 R CB 2.224 32.470 30.300 -0.089 0.000 1.124 524 R HN 0.639 nan 8.270 nan 0.000 0.463 525 I N 3.826 124.221 120.570 -0.292 0.000 2.548 525 I HA 0.284 4.454 4.170 -0.001 0.000 0.287 525 I C -1.401 174.518 176.117 -0.330 0.000 1.103 525 I CA -0.757 60.322 61.300 -0.368 0.000 1.049 525 I CB 1.745 39.428 38.000 -0.528 0.000 1.232 525 I HN 0.252 nan 8.210 nan 0.000 0.429 526 L N 5.876 126.930 121.223 -0.282 0.000 2.323 526 L HA 0.576 4.915 4.340 -0.001 0.000 0.265 526 L C -0.938 175.806 176.870 -0.211 0.000 1.012 526 L CA -0.390 54.244 54.840 -0.344 0.000 0.820 526 L CB 1.488 43.286 42.059 -0.436 0.000 1.334 526 L HN 0.217 nan 8.230 nan 0.000 0.427 527 F N 1.626 121.200 119.950 -0.626 0.000 2.411 527 F HA 0.420 4.946 4.527 -0.001 0.000 0.352 527 F C 0.275 175.438 175.800 -1.061 0.000 1.123 527 F CA -0.828 56.752 58.000 -0.701 0.000 1.044 527 F CB 0.626 39.255 39.000 -0.618 0.000 1.135 527 F HN 0.310 nan 8.300 nan 0.000 0.461 528 H N 4.622 123.382 119.070 -0.518 0.000 2.476 528 H HA 0.329 4.885 4.556 -0.001 0.000 0.328 528 H C -0.733 174.291 175.328 -0.505 0.000 1.073 528 H CA -0.401 55.355 56.048 -0.488 0.000 1.229 528 H CB 1.325 30.943 29.762 -0.240 0.000 1.432 528 H HN 0.365 nan 8.280 nan 0.000 0.477 529 F N 1.155 121.146 119.950 0.068 0.000 2.399 529 F HA 0.590 5.116 4.527 -0.001 0.000 0.328 529 F C 0.571 176.365 175.800 -0.011 0.000 1.084 529 F CA -0.657 57.343 58.000 -0.000 0.000 1.053 529 F CB 1.472 40.478 39.000 0.010 0.000 1.209 529 F HN 0.523 nan 8.300 nan 0.000 0.502 530 A N 2.183 125.089 122.820 0.143 0.000 2.609 530 A HA 0.711 5.031 4.320 -0.001 0.000 0.291 530 A C -0.987 176.607 177.584 0.017 0.000 1.096 530 A CA -1.135 50.936 52.037 0.057 0.000 0.684 530 A CB 1.714 20.721 19.000 0.012 0.000 1.282 530 A HN 0.805 nan 8.150 nan 0.000 0.412 531 R N 0.859 121.374 120.500 0.026 0.000 2.543 531 R HA 0.361 4.701 4.340 -0.001 0.000 0.268 531 R C -0.851 175.462 176.300 0.020 0.000 1.067 531 R CA -0.484 55.637 56.100 0.035 0.000 1.142 531 R CB 0.512 30.849 30.300 0.062 0.000 1.110 531 R HN 0.630 nan 8.270 nan 0.000 0.549 532 D N 2.090 122.522 120.400 0.053 0.000 2.581 532 D HA -0.024 4.616 4.640 -0.001 0.000 0.238 532 D C -1.219 175.102 176.300 0.035 0.000 1.145 532 D CA -1.349 52.683 54.000 0.054 0.000 0.866 532 D CB 1.061 41.925 40.800 0.106 0.000 1.151 532 D HN 0.344 nan 8.370 nan 0.000 0.500 533 P HA -0.116 nan 4.420 nan 0.000 0.219 533 P C 0.842 178.153 177.300 0.018 0.000 1.146 533 P CA 0.555 63.663 63.100 0.012 0.000 0.808 533 P CB 0.257 31.959 31.700 0.003 0.000 0.779 534 L N 2.571 123.809 121.223 0.025 0.000 2.385 534 L HA 0.204 4.544 4.340 -0.001 0.000 0.281 534 L C -1.895 174.993 176.870 0.030 0.000 1.106 534 L CA -1.976 52.879 54.840 0.026 0.000 0.856 534 L CB 0.579 42.654 42.059 0.028 0.000 1.186 534 L HN -0.095 nan 8.230 nan 0.000 0.453 535 P HA 0.114 nan 4.420 nan 0.000 0.271 535 P C 0.615 177.930 177.300 0.025 0.000 1.216 535 P CA 0.476 63.591 63.100 0.025 0.000 0.771 535 P CB 1.370 33.082 31.700 0.019 0.000 0.864 536 G N 2.399 111.217 108.800 0.029 0.000 2.317 536 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.227 536 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.227 536 G C 0.417 175.335 174.900 0.030 0.000 1.042 536 G CA -0.119 44.996 45.100 0.025 0.000 0.623 536 G HN 0.739 nan 8.290 nan 0.000 0.509 537 R N 0.741 121.264 120.500 0.038 0.000 2.532 537 R HA 0.635 4.974 4.340 -0.001 0.000 0.272 537 R C 0.322 176.665 176.300 0.073 0.000 1.032 537 R CA 0.441 56.569 56.100 0.047 0.000 1.089 537 R CB 1.118 31.446 30.300 0.047 0.000 1.098 537 R HN 0.211 nan 8.270 nan 0.000 0.526 538 S N 1.252 117.000 115.700 0.079 0.000 2.901 538 S HA 0.143 4.613 4.470 -0.001 0.000 0.248 538 S C -0.606 174.093 174.600 0.165 0.000 1.021 538 S CA -0.510 57.767 58.200 0.130 0.000 1.090 538 S CB 0.284 63.525 63.200 0.068 0.000 1.039 538 S HN 0.634 nan 8.310 nan 0.000 0.514 539 D N 0.980 121.483 120.400 0.171 0.000 2.327 539 D HA 0.121 4.760 4.640 -0.001 0.000 0.205 539 D C 0.824 177.339 176.300 0.359 0.000 0.989 539 D CA 0.784 54.895 54.000 0.184 0.000 0.873 539 D CB 0.969 41.828 40.800 0.098 0.000 0.955 539 D HN 0.484 nan 8.370 nan 0.000 0.515 540 V N -0.052 120.054 119.914 0.320 0.000 2.495 540 V HA 0.541 4.660 4.120 -0.001 0.000 0.298 540 V C -0.669 175.409 176.094 -0.027 0.000 1.031 540 V CA -1.152 61.263 62.300 0.192 0.000 0.871 540 V CB 2.228 34.083 31.823 0.053 0.000 0.988 540 V HN -0.143 nan 8.190 nan 0.000 0.432 541 L N 5.881 126.727 121.223 -0.628 0.000 2.292 541 L HA 0.645 4.984 4.340 -0.001 0.000 0.284 541 L C -0.126 176.499 176.870 -0.410 0.000 1.065 541 L CA 0.210 54.495 54.840 -0.926 0.000 0.806 541 L CB 1.531 42.507 42.059 -1.806 0.000 1.175 541 L HN 0.685 nan 8.230 nan 0.000 0.431 542 V N 6.057 125.829 119.914 -0.236 0.000 2.465 542 V HA 0.449 4.568 4.120 -0.001 0.000 0.279 542 V C -0.309 175.725 176.094 -0.101 0.000 1.045 542 V CA -0.486 61.732 62.300 -0.136 0.000 0.938 542 V CB 1.612 33.388 31.823 -0.079 0.000 0.986 542 V HN 0.544 nan 8.190 nan 0.000 0.467 543 V N 5.723 125.548 119.914 -0.147 0.000 2.483 543 V HA 0.385 4.504 4.120 -0.001 0.000 0.297 543 V C -0.262 175.689 176.094 -0.239 0.000 1.027 543 V CA -0.648 61.518 62.300 -0.224 0.000 0.855 543 V CB 2.094 33.672 31.823 -0.409 0.000 0.995 543 V HN 0.580 nan 8.190 nan 0.000 0.424 544 V N 5.945 125.745 119.914 -0.190 0.000 2.385 544 V HA 0.303 4.422 4.120 -0.001 0.000 0.269 544 V C 0.108 176.117 176.094 -0.142 0.000 1.043 544 V CA -0.455 61.759 62.300 -0.143 0.000 0.906 544 V CB 1.584 33.347 31.823 -0.100 0.000 0.995 544 V HN 0.626 nan 8.190 nan 0.000 0.467 545 V N 5.416 125.205 119.914 -0.208 0.000 2.432 545 V HA 0.415 4.535 4.120 -0.001 0.000 0.271 545 V C 0.508 176.534 176.094 -0.113 0.000 1.046 545 V CA -0.169 62.011 62.300 -0.200 0.000 0.945 545 V CB 1.350 32.945 31.823 -0.380 0.000 0.992 545 V HN 0.995 nan 8.190 nan 0.000 0.471 546 S N 5.875 121.554 115.700 -0.035 0.000 2.537 546 S HA 0.890 5.359 4.470 -0.001 0.000 0.301 546 S C -0.773 173.772 174.600 -0.093 0.000 1.092 546 S CA -0.911 57.274 58.200 -0.024 0.000 1.048 546 S CB 1.754 65.011 63.200 0.095 0.000 1.053 546 S HN 0.592 nan 8.310 nan 0.000 0.501 547 M N 3.167 122.730 119.600 -0.061 0.000 2.213 547 M HA 0.515 4.995 4.480 -0.001 0.000 0.286 547 M C -1.503 174.852 176.300 0.090 0.000 1.008 547 M CA -0.425 54.842 55.300 -0.055 0.000 0.937 547 M CB 1.897 34.473 32.600 -0.039 0.000 1.600 547 M HN 0.629 nan 8.290 nan 0.000 0.450 548 L N 1.478 122.766 121.223 0.109 0.000 2.401 548 L HA 0.679 5.018 4.340 -0.001 0.000 0.266 548 L C -0.691 176.294 176.870 0.191 0.000 0.991 548 L CA -0.375 54.543 54.840 0.131 0.000 0.818 548 L CB 2.549 44.645 42.059 0.061 0.000 1.321 548 L HN 0.823 nan 8.230 nan 0.000 0.413 549 S N 0.596 116.373 115.700 0.129 0.000 2.532 549 S HA 0.275 4.744 4.470 -0.001 0.000 0.318 549 S C 0.362 174.966 174.600 0.005 0.000 1.083 549 S CA -0.523 57.715 58.200 0.063 0.000 1.131 549 S CB 0.509 63.667 63.200 -0.070 0.000 0.973 549 S HN 0.662 nan 8.310 nan 0.000 0.468 550 T N 2.541 117.017 114.554 -0.130 0.000 3.500 550 T HA 0.538 4.887 4.350 -0.001 0.000 0.244 550 T C 0.322 174.900 174.700 -0.203 0.000 0.962 550 T CA -0.228 61.607 62.100 -0.443 0.000 0.932 550 T CB -0.342 68.231 68.868 -0.493 0.000 1.096 550 T HN 0.677 nan 8.240 nan 0.000 0.617 551 A N 1.734 124.564 122.820 0.017 0.000 2.401 551 A HA 0.738 5.058 4.320 -0.001 0.000 0.310 551 A C -2.198 175.456 177.584 0.117 0.000 1.075 551 A CA -2.107 49.966 52.037 0.061 0.000 0.746 551 A CB 1.508 20.535 19.000 0.044 0.000 1.277 551 A HN 0.058 nan 8.150 nan 0.000 0.425 552 P HA -0.061 nan 4.420 nan 0.000 0.231 552 P C 0.105 177.450 177.300 0.075 0.000 1.158 552 P CA 1.187 64.346 63.100 0.099 0.000 0.763 552 P CB 0.214 31.964 31.700 0.083 0.000 0.805 553 Q N -0.188 119.653 119.800 0.068 0.000 2.413 553 Q HA 0.405 4.744 4.340 -0.001 0.000 0.276 553 Q C -2.694 173.322 176.000 0.026 0.000 1.099 553 Q CA -2.843 52.991 55.803 0.051 0.000 0.814 553 Q CB 2.288 31.066 28.738 0.067 0.000 1.379 553 Q HN -0.109 nan 8.270 nan 0.000 0.436 554 P HA 0.148 nan 4.420 nan 0.000 0.275 554 P C -0.892 176.395 177.300 -0.022 0.000 1.227 554 P CA 0.254 63.349 63.100 -0.009 0.000 0.781 554 P CB 0.747 32.448 31.700 0.001 0.000 0.906 555 I N 3.747 124.265 120.570 -0.088 0.000 2.359 555 I HA 0.426 4.595 4.170 -0.001 0.000 0.294 555 I C 1.220 177.306 176.117 -0.051 0.000 0.987 555 I CA -0.657 60.576 61.300 -0.111 0.000 1.225 555 I CB 1.126 38.867 38.000 -0.431 0.000 1.366 555 I HN 0.363 nan 8.210 nan 0.000 0.466 556 R N 3.004 123.520 120.500 0.027 0.000 2.922 556 R HA 0.542 4.881 4.340 -0.001 0.000 0.256 556 R C -0.500 175.853 176.300 0.089 0.000 1.138 556 R CA -0.891 55.234 56.100 0.042 0.000 0.995 556 R CB 0.500 30.821 30.300 0.035 0.000 1.226 556 R HN 0.608 nan 8.270 nan 0.000 0.481 557 N N -0.365 118.382 118.700 0.079 0.000 2.714 557 N HA -0.190 4.550 4.740 -0.001 0.000 0.252 557 N C -1.009 174.592 175.510 0.151 0.000 1.014 557 N CA 0.626 53.733 53.050 0.094 0.000 0.735 557 N CB -1.297 37.235 38.487 0.075 0.000 0.924 557 N HN 0.416 nan 8.380 nan 0.000 0.540 558 I N 0.599 121.269 120.570 0.166 0.000 2.396 558 I HA 0.207 4.376 4.170 -0.001 0.000 0.289 558 I C 0.287 176.533 176.117 0.214 0.000 1.056 558 I CA -0.453 60.996 61.300 0.248 0.000 1.365 558 I CB 0.762 38.912 38.000 0.250 0.000 1.407 558 I HN -0.122 nan 8.210 nan 0.000 0.509 559 V N 7.259 127.315 119.914 0.236 0.000 2.577 559 V HA 0.355 4.475 4.120 -0.001 0.000 0.303 559 V C -0.787 175.454 176.094 0.245 0.000 1.042 559 V CA -0.717 61.700 62.300 0.196 0.000 0.872 559 V CB 1.839 33.737 31.823 0.126 0.000 0.998 559 V HN 0.436 nan 8.190 nan 0.000 0.423 560 F N 4.148 124.157 119.950 0.098 0.000 2.426 560 F HA 0.673 5.200 4.527 -0.001 0.000 0.348 560 F C 0.051 175.915 175.800 0.107 0.000 1.124 560 F CA 0.024 58.082 58.000 0.097 0.000 1.008 560 F CB 1.459 40.492 39.000 0.055 0.000 1.139 560 F HN 0.531 nan 8.300 nan 0.000 0.452 561 Q N 2.934 122.447 119.800 -0.478 0.000 2.399 561 Q HA 0.709 5.049 4.340 -0.001 0.000 0.276 561 Q C -1.227 174.555 176.000 -0.363 0.000 1.098 561 Q CA -1.211 54.436 55.803 -0.261 0.000 0.827 561 Q CB 2.507 31.177 28.738 -0.114 0.000 1.386 561 Q HN 0.639 nan 8.270 nan 0.000 0.443 562 S N -0.230 115.409 115.700 -0.102 0.000 2.564 562 S HA 0.853 5.322 4.470 -0.001 0.000 0.274 562 S C -1.636 172.987 174.600 0.039 0.000 1.124 562 S CA -0.672 57.534 58.200 0.010 0.000 0.869 562 S CB 1.894 65.189 63.200 0.158 0.000 1.105 562 S HN 0.663 nan 8.310 nan 0.000 0.472 563 A N 1.255 124.112 122.820 0.062 0.000 2.469 563 A HA 0.966 5.285 4.320 -0.001 0.000 0.299 563 A C -0.863 176.764 177.584 0.071 0.000 1.098 563 A CA -0.837 51.230 52.037 0.049 0.000 0.737 563 A CB 1.309 20.325 19.000 0.026 0.000 1.312 563 A HN 1.384 nan 8.150 nan 0.000 0.414 564 V N -1.785 118.160 119.914 0.051 0.000 3.049 564 V HA 0.802 4.921 4.120 -0.001 0.000 0.309 564 V C -2.915 173.198 176.094 0.033 0.000 1.148 564 V CA -2.186 60.142 62.300 0.047 0.000 0.990 564 V CB 1.299 33.142 31.823 0.033 0.000 1.039 564 V HN 0.800 nan 8.190 nan 0.000 0.430 565 P HA 0.116 nan 4.420 nan 0.000 0.267 565 P C 0.355 177.666 177.300 0.018 0.000 1.195 565 P CA -0.045 63.069 63.100 0.022 0.000 0.773 565 P CB 0.471 32.184 31.700 0.021 0.000 0.837 566 K N 1.339 121.747 120.400 0.014 0.000 2.283 566 K HA -0.052 4.268 4.320 -0.001 0.000 0.202 566 K C 1.769 178.375 176.600 0.011 0.000 1.048 566 K CA 0.545 56.839 56.287 0.012 0.000 0.948 566 K CB -1.350 31.155 32.500 0.009 0.000 0.742 566 K HN 0.251 nan 8.250 nan 0.000 0.458 567 V N 2.347 122.266 119.914 0.009 0.000 2.469 567 V HA -0.141 3.979 4.120 -0.001 0.000 0.251 567 V C 1.331 177.431 176.094 0.010 0.000 1.064 567 V CA 1.493 63.796 62.300 0.006 0.000 1.066 567 V CB -0.191 31.632 31.823 -0.000 0.000 0.667 567 V HN 0.439 nan 8.190 nan 0.000 0.461 568 M N 0.038 119.648 119.600 0.017 0.000 2.861 568 M HA 0.569 5.049 4.480 -0.001 0.000 0.294 568 M C -0.667 175.649 176.300 0.027 0.000 1.185 568 M CA -0.900 54.417 55.300 0.028 0.000 0.809 568 M CB 1.806 34.431 32.600 0.040 0.000 1.722 568 M HN 0.126 nan 8.290 nan 0.000 0.496 569 K N 0.010 120.429 120.400 0.032 0.000 2.482 569 K HA 0.801 5.120 4.320 -0.001 0.000 0.257 569 K C -1.963 174.650 176.600 0.022 0.000 0.969 569 K CA -0.957 55.346 56.287 0.026 0.000 0.842 569 K CB 2.663 35.176 32.500 0.023 0.000 1.359 569 K HN 0.563 nan 8.250 nan 0.000 0.441 570 V N 1.132 121.058 119.914 0.020 0.000 2.709 570 V HA 0.645 4.765 4.120 -0.001 0.000 0.308 570 V C -1.777 174.328 176.094 0.018 0.000 1.062 570 V CA -0.520 61.790 62.300 0.017 0.000 0.901 570 V CB 2.011 33.855 31.823 0.035 0.000 1.003 570 V HN 0.887 nan 8.190 nan 0.000 0.425 571 K N 5.422 125.828 120.400 0.009 0.000 2.471 571 K HA 0.680 4.999 4.320 -0.001 0.000 0.252 571 K C -1.944 174.664 176.600 0.013 0.000 0.938 571 K CA -0.325 55.969 56.287 0.012 0.000 0.796 571 K CB 1.782 34.285 32.500 0.004 0.000 1.161 571 K HN 0.724 nan 8.250 nan 0.000 0.425 572 L N 4.521 125.762 121.223 0.029 0.000 2.333 572 L HA 0.434 4.774 4.340 -0.001 0.000 0.280 572 L C -0.334 176.556 176.870 0.032 0.000 1.004 572 L CA -0.952 53.913 54.840 0.043 0.000 0.820 572 L CB 1.796 43.908 42.059 0.089 0.000 1.247 572 L HN 0.617 nan 8.230 nan 0.000 0.416 573 Q N 3.428 123.239 119.800 0.018 0.000 2.260 573 Q HA 0.399 4.739 4.340 -0.001 0.000 0.238 573 Q C -2.259 173.756 176.000 0.024 0.000 0.948 573 Q CA -2.078 53.733 55.803 0.014 0.000 0.895 573 Q CB 0.572 29.309 28.738 -0.002 0.000 1.218 573 Q HN 0.287 nan 8.270 nan 0.000 0.470 574 P HA 0.020 nan 4.420 nan 0.000 0.265 574 P C -2.255 175.060 177.300 0.025 0.000 1.187 574 P CA -0.431 62.686 63.100 0.029 0.000 0.766 574 P CB -0.196 31.517 31.700 0.022 0.000 0.820 575 P HA 0.062 nan 4.420 nan 0.000 0.278 575 P C 0.649 177.960 177.300 0.019 0.000 1.258 575 P CA -0.278 62.839 63.100 0.029 0.000 0.811 575 P CB 0.693 32.425 31.700 0.053 0.000 1.063 576 S N -0.106 115.600 115.700 0.009 0.000 2.419 576 S HA 0.107 4.577 4.470 -0.001 0.000 0.233 576 S C 1.008 175.617 174.600 0.015 0.000 1.016 576 S CA 0.861 59.065 58.200 0.005 0.000 0.974 576 S CB -0.943 62.255 63.200 -0.004 0.000 0.786 576 S HN 0.857 nan 8.310 nan 0.000 0.492 577 G N -1.758 107.057 108.800 0.026 0.000 2.559 577 G HA2 0.486 4.446 3.960 -0.001 0.000 0.291 577 G HA3 0.486 4.446 3.960 -0.001 0.000 0.291 577 G C -0.365 174.564 174.900 0.048 0.000 1.424 577 G CA 0.009 45.128 45.100 0.032 0.000 0.786 577 G HN -0.038 nan 8.290 nan 0.000 0.485 578 T N -0.061 114.521 114.554 0.047 0.000 3.003 578 T HA 0.344 4.694 4.350 -0.001 0.000 0.261 578 T C 0.241 174.972 174.700 0.051 0.000 1.003 578 T CA 0.449 62.586 62.100 0.062 0.000 0.917 578 T CB 0.026 68.928 68.868 0.057 0.000 1.084 578 T HN 0.461 nan 8.240 nan 0.000 0.522 579 E N 0.670 120.888 120.200 0.030 0.000 2.343 579 E HA 0.662 5.012 4.350 -0.001 0.000 0.270 579 E C -1.452 175.142 176.600 -0.009 0.000 0.895 579 E CA -0.742 55.662 56.400 0.006 0.000 0.767 579 E CB 2.662 32.367 29.700 0.009 0.000 1.248 579 E HN 0.079 nan 8.360 nan 0.000 0.440 580 L N 2.204 123.401 121.223 -0.043 0.000 2.431 580 L HA 0.481 4.821 4.340 -0.001 0.000 0.266 580 L C -2.557 174.292 176.870 -0.035 0.000 0.978 580 L CA -2.146 52.668 54.840 -0.042 0.000 0.822 580 L CB 2.348 44.351 42.059 -0.093 0.000 1.310 580 L HN 0.302 nan 8.230 nan 0.000 0.409 581 P HA 0.237 nan 4.420 nan 0.000 0.276 581 P C -0.750 176.560 177.300 0.017 0.000 1.252 581 P CA -0.529 62.571 63.100 0.001 0.000 0.802 581 P CB 0.708 32.410 31.700 0.003 0.000 1.035 582 A N 1.680 124.512 122.820 0.021 0.000 2.540 582 A HA 0.056 4.375 4.320 -0.001 0.000 0.239 582 A C -0.006 177.630 177.584 0.087 0.000 1.061 582 A CA -0.183 51.886 52.037 0.054 0.000 0.758 582 A CB -1.071 17.952 19.000 0.038 0.000 0.991 582 A HN 0.599 nan 8.150 nan 0.000 0.502 583 F N 3.932 123.875 119.950 -0.011 0.000 2.504 583 F HA 0.058 4.585 4.527 -0.000 0.000 0.365 583 F C 0.663 176.461 175.800 -0.004 0.000 1.140 583 F CA 0.089 58.086 58.000 -0.004 0.000 1.077 583 F CB 0.105 39.106 39.000 0.002 0.000 1.106 583 F HN 0.651 nan 8.300 nan 0.000 0.578 584 N N 8.660 127.076 118.700 -0.475 0.000 2.439 584 N HA 0.265 5.004 4.740 -0.001 0.000 0.249 584 N C -1.922 173.197 175.510 -0.652 0.000 1.003 584 N CA -2.389 50.408 53.050 -0.422 0.000 0.942 584 N CB 1.474 39.828 38.487 -0.222 0.000 1.115 584 N HN 0.258 nan 8.380 nan 0.000 0.505 585 P HA -0.147 nan 4.420 nan 0.000 0.218 585 P C 1.375 178.503 177.300 -0.288 0.000 1.146 585 P CA 0.827 63.657 63.100 -0.450 0.000 0.820 585 P CB 0.478 32.064 31.700 -0.190 0.000 0.778 586 I N -1.412 119.012 120.570 -0.243 0.000 2.201 586 I HA -0.061 4.108 4.170 -0.001 0.000 0.233 586 I C 1.201 177.172 176.117 -0.243 0.000 1.067 586 I CA 0.760 61.943 61.300 -0.196 0.000 1.354 586 I CB -1.275 36.636 38.000 -0.149 0.000 1.108 586 I HN -0.249 nan 8.210 nan 0.000 0.411 587 V N 2.090 121.867 119.914 -0.228 0.000 3.032 587 V HA -0.113 4.006 4.120 -0.001 0.000 0.307 587 V C 0.601 176.577 176.094 -0.198 0.000 1.097 587 V CA -0.210 61.966 62.300 -0.207 0.000 1.191 587 V CB -0.308 31.440 31.823 -0.124 0.000 0.964 587 V HN 0.282 nan 8.190 nan 0.000 0.494 588 H N 4.043 123.082 119.070 -0.052 0.000 3.138 588 H HA 0.128 4.683 4.556 -0.002 0.000 0.275 588 H C -1.930 173.392 175.328 -0.011 0.000 0.997 588 H CA -1.772 54.262 56.048 -0.023 0.000 1.460 588 H CB 0.040 29.795 29.762 -0.012 0.000 1.524 588 H HN 0.481 nan 8.280 nan 0.000 0.532 589 P HA -0.035 nan 4.420 nan 0.000 0.261 589 P C 0.192 177.556 177.300 0.108 0.000 1.183 589 P CA 0.082 63.263 63.100 0.134 0.000 0.761 589 P CB 0.589 32.435 31.700 0.244 0.000 0.785 590 S N 1.138 116.885 115.700 0.078 0.000 2.580 590 S HA 0.440 4.909 4.470 -0.001 0.000 0.261 590 S C 0.355 174.990 174.600 0.058 0.000 1.366 590 S CA 0.305 58.537 58.200 0.055 0.000 0.996 590 S CB 0.216 63.439 63.200 0.039 0.000 0.902 590 S HN 0.752 nan 8.310 nan 0.000 0.566 591 A N 0.986 123.829 122.820 0.037 0.000 2.540 591 A HA 0.610 4.929 4.320 -0.001 0.000 0.297 591 A C -0.937 176.660 177.584 0.022 0.000 1.056 591 A CA -0.673 51.385 52.037 0.035 0.000 0.700 591 A CB 0.737 19.749 19.000 0.020 0.000 1.280 591 A HN 0.664 nan 8.150 nan 0.000 0.398 592 I N 1.828 122.418 120.570 0.034 0.000 2.396 592 I HA 0.430 4.600 4.170 -0.001 0.000 0.292 592 I C 0.141 176.251 176.117 -0.012 0.000 0.999 592 I CA 0.066 61.379 61.300 0.021 0.000 1.310 592 I CB 1.891 39.922 38.000 0.051 0.000 1.404 592 I HN 0.623 nan 8.210 nan 0.000 0.496 593 T N 5.880 120.420 114.554 -0.024 0.000 2.863 593 T HA 0.432 4.781 4.350 -0.001 0.000 0.285 593 T C -0.858 173.814 174.700 -0.046 0.000 1.009 593 T CA -0.635 61.435 62.100 -0.049 0.000 0.989 593 T CB 1.829 70.662 68.868 -0.058 0.000 1.004 593 T HN 0.536 nan 8.240 nan 0.000 0.455 594 Q N 2.068 121.825 119.800 -0.070 0.000 2.268 594 Q HA 0.570 4.909 4.340 -0.001 0.000 0.266 594 Q C -1.101 174.846 176.000 -0.088 0.000 1.006 594 Q CA -0.785 54.984 55.803 -0.057 0.000 0.824 594 Q CB 1.797 30.514 28.738 -0.034 0.000 1.306 594 Q HN 0.654 nan 8.270 nan 0.000 0.424 595 V N 1.975 121.848 119.914 -0.067 0.000 2.607 595 V HA 0.710 4.829 4.120 -0.001 0.000 0.289 595 V C -0.581 175.464 176.094 -0.082 0.000 1.053 595 V CA -0.663 61.584 62.300 -0.088 0.000 0.996 595 V CB 1.178 32.960 31.823 -0.068 0.000 0.995 595 V HN 0.766 nan 8.190 nan 0.000 0.476 596 L N 5.036 126.181 121.223 -0.129 0.000 2.386 596 L HA 0.740 5.080 4.340 -0.001 0.000 0.271 596 L C -1.204 175.593 176.870 -0.123 0.000 0.993 596 L CA -0.607 54.163 54.840 -0.116 0.000 0.819 596 L CB 1.793 43.733 42.059 -0.199 0.000 1.294 596 L HN 0.757 nan 8.230 nan 0.000 0.414 597 L N 5.631 126.804 121.223 -0.084 0.000 2.356 597 L HA 0.472 4.811 4.340 -0.001 0.000 0.277 597 L C -0.974 175.845 176.870 -0.086 0.000 0.996 597 L CA -0.496 54.289 54.840 -0.092 0.000 0.822 597 L CB 1.886 43.911 42.059 -0.057 0.000 1.256 597 L HN 0.467 nan 8.230 nan 0.000 0.413 598 L N 3.626 124.762 121.223 -0.146 0.000 2.283 598 L HA 0.567 4.906 4.340 -0.001 0.000 0.281 598 L C -0.013 176.845 176.870 -0.019 0.000 1.033 598 L CA -0.187 54.580 54.840 -0.121 0.000 0.848 598 L CB 1.357 43.258 42.059 -0.265 0.000 1.226 598 L HN 0.757 nan 8.230 nan 0.000 0.429 599 A N 4.192 127.044 122.820 0.053 0.000 2.391 599 A HA 0.376 4.695 4.320 -0.001 0.000 0.316 599 A C 0.133 177.808 177.584 0.153 0.000 1.381 599 A CA -0.400 51.705 52.037 0.114 0.000 0.998 599 A CB -0.244 18.793 19.000 0.062 0.000 1.147 599 A HN 0.689 nan 8.150 nan 0.000 0.545 600 N N 3.971 122.827 118.700 0.259 0.000 2.918 600 N HA 0.295 5.035 4.740 -0.001 0.000 0.270 600 N C -1.957 173.574 175.510 0.036 0.000 1.536 600 N CA -2.049 51.084 53.050 0.138 0.000 0.877 600 N CB 1.236 39.806 38.487 0.138 0.000 1.190 600 N HN 0.272 nan 8.380 nan 0.000 0.492 601 P HA -0.073 nan 4.420 nan 0.000 0.223 601 P C 0.625 177.906 177.300 -0.032 0.000 1.151 601 P CA 0.933 64.035 63.100 0.003 0.000 0.787 601 P CB 0.571 32.281 31.700 0.016 0.000 0.788 602 Q N -0.381 119.397 119.800 -0.037 0.000 2.403 602 Q HA 0.083 4.422 4.340 -0.001 0.000 0.203 602 Q C 0.363 176.313 176.000 -0.084 0.000 0.932 602 Q CA 0.165 55.938 55.803 -0.049 0.000 0.945 602 Q CB -0.387 28.332 28.738 -0.032 0.000 1.045 602 Q HN -0.023 nan 8.270 nan 0.000 0.511 603 K N 0.421 120.741 120.400 -0.133 0.000 3.035 603 K HA -0.201 4.119 4.320 -0.001 0.000 0.262 603 K C -0.635 175.859 176.600 -0.177 0.000 1.024 603 K CA 0.632 56.790 56.287 -0.214 0.000 0.748 603 K CB -1.496 30.886 32.500 -0.197 0.000 1.247 603 K HN 0.412 nan 8.250 nan 0.000 0.482 604 E N 1.013 121.136 120.200 -0.128 0.000 2.391 604 E HA 0.118 4.468 4.350 -0.001 0.000 0.255 604 E C 0.433 176.979 176.600 -0.090 0.000 1.187 604 E CA -0.258 56.091 56.400 -0.086 0.000 0.941 604 E CB 0.651 30.322 29.700 -0.047 0.000 1.010 604 E HN 0.101 nan 8.360 nan 0.000 0.458 605 K N 0.085 120.457 120.400 -0.046 0.000 2.336 605 K HA 0.122 4.441 4.320 -0.001 0.000 0.262 605 K C -0.306 176.298 176.600 0.007 0.000 0.992 605 K CA -0.205 56.075 56.287 -0.012 0.000 0.927 605 K CB 0.399 32.908 32.500 0.015 0.000 0.956 605 K HN 0.201 nan 8.250 nan 0.000 0.495 606 V N 0.298 120.241 119.914 0.048 0.000 2.357 606 V HA 0.520 4.639 4.120 -0.001 0.000 0.284 606 V C -0.495 175.662 176.094 0.104 0.000 1.018 606 V CA -0.907 61.389 62.300 -0.007 0.000 0.841 606 V CB 1.043 32.780 31.823 -0.144 0.000 0.991 606 V HN 0.634 nan 8.190 nan 0.000 0.437 607 R N 3.802 124.349 120.500 0.079 0.000 2.545 607 R HA 0.634 4.973 4.340 -0.001 0.000 0.289 607 R C -1.297 175.107 176.300 0.173 0.000 1.327 607 R CA -0.245 55.956 56.100 0.169 0.000 1.040 607 R CB 1.637 32.001 30.300 0.108 0.000 1.176 607 R HN 0.938 nan 8.270 nan 0.000 0.518 608 L N 2.339 123.752 121.223 0.317 0.000 2.329 608 L HA 0.623 4.963 4.340 -0.001 0.000 0.279 608 L C -0.772 176.271 176.870 0.289 0.000 1.014 608 L CA -0.640 54.391 54.840 0.318 0.000 0.814 608 L CB 1.152 43.523 42.059 0.521 0.000 1.257 608 L HN 0.483 nan 8.230 nan 0.000 0.424 609 R N 4.175 124.790 120.500 0.192 0.000 2.393 609 R HA 0.369 4.708 4.340 -0.001 0.000 0.315 609 R C -1.667 174.690 176.300 0.094 0.000 0.952 609 R CA -0.555 55.603 56.100 0.096 0.000 0.842 609 R CB 1.180 31.492 30.300 0.020 0.000 1.163 609 R HN 0.709 nan 8.270 nan 0.000 0.450 610 Y N 1.241 121.548 120.300 0.011 0.000 2.496 610 Y HA 0.568 5.117 4.550 -0.001 0.000 0.331 610 Y C -1.101 174.698 175.900 -0.168 0.000 1.140 610 Y CA -1.103 56.901 58.100 -0.159 0.000 1.166 610 Y CB 1.252 39.594 38.460 -0.197 0.000 1.249 610 Y HN 0.385 nan 8.280 nan 0.000 0.479 611 K N 3.710 124.039 120.400 -0.120 0.000 2.426 611 K HA 0.500 4.820 4.320 -0.001 0.000 0.254 611 K C -2.190 174.414 176.600 0.006 0.000 0.936 611 K CA -0.734 55.508 56.287 -0.074 0.000 0.801 611 K CB 1.486 33.937 32.500 -0.082 0.000 1.139 611 K HN 0.967 nan 8.250 nan 0.000 0.424 612 L N 4.005 125.326 121.223 0.162 0.000 2.313 612 L HA 0.489 4.828 4.340 -0.001 0.000 0.283 612 L C -1.183 175.810 176.870 0.206 0.000 1.013 612 L CA -0.322 54.648 54.840 0.217 0.000 0.816 612 L CB 2.002 44.181 42.059 0.199 0.000 1.236 612 L HN 0.733 nan 8.230 nan 0.000 0.419 613 T N 5.381 120.081 114.554 0.244 0.000 2.807 613 T HA 0.697 5.047 4.350 -0.001 0.000 0.279 613 T C -0.892 174.018 174.700 0.350 0.000 0.993 613 T CA -0.257 61.951 62.100 0.180 0.000 0.970 613 T CB 1.085 70.017 68.868 0.107 0.000 0.950 613 T HN 0.467 nan 8.240 nan 0.000 0.441 614 F N -0.890 119.151 119.950 0.152 0.000 2.703 614 F HA 0.686 5.212 4.527 -0.001 0.000 0.308 614 F C -1.028 174.847 175.800 0.124 0.000 1.126 614 F CA -1.033 57.042 58.000 0.125 0.000 0.959 614 F CB 0.982 40.056 39.000 0.124 0.000 1.297 614 F HN 0.292 nan 8.300 nan 0.000 0.441 615 T N 3.564 118.256 114.554 0.230 0.000 2.788 615 T HA 0.416 4.765 4.350 -0.001 0.000 0.296 615 T C -0.640 174.185 174.700 0.209 0.000 1.009 615 T CA -0.297 61.878 62.100 0.125 0.000 0.949 615 T CB 0.981 69.880 68.868 0.052 0.000 0.946 615 T HN 0.790 nan 8.240 nan 0.000 0.453 616 M N 4.237 123.991 119.600 0.258 0.000 2.628 616 M HA 0.422 4.901 4.480 -0.001 0.000 0.327 616 M C 0.955 177.339 176.300 0.142 0.000 1.223 616 M CA 0.257 55.694 55.300 0.228 0.000 1.221 616 M CB -0.686 32.124 32.600 0.350 0.000 1.202 616 M HN 0.993 nan 8.290 nan 0.000 0.473 617 G N 2.616 111.466 108.800 0.082 0.000 2.557 617 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.292 617 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.292 617 G C 0.479 175.393 174.900 0.023 0.000 1.162 617 G CA 0.417 45.548 45.100 0.051 0.000 0.964 617 G HN 0.607 nan 8.290 nan 0.000 0.541 618 D N 1.121 121.533 120.400 0.020 0.000 2.264 618 D HA 0.016 4.655 4.640 -0.001 0.000 0.208 618 D C 0.831 177.097 176.300 -0.056 0.000 0.966 618 D CA 1.118 55.113 54.000 -0.009 0.000 0.864 618 D CB 0.027 40.829 40.800 0.004 0.000 0.933 618 D HN 0.411 nan 8.370 nan 0.000 0.499 619 Q N -0.223 119.532 119.800 -0.074 0.000 2.266 619 Q HA 0.395 4.734 4.340 -0.001 0.000 0.261 619 Q C -0.500 175.298 176.000 -0.336 0.000 0.985 619 Q CA -0.285 55.368 55.803 -0.250 0.000 0.873 619 Q CB 2.117 30.702 28.738 -0.254 0.000 1.306 619 Q HN -0.126 nan 8.270 nan 0.000 0.447 620 T N 1.726 115.957 114.554 -0.538 0.000 2.876 620 T HA 0.639 4.988 4.350 -0.001 0.000 0.289 620 T C -1.148 173.087 174.700 -0.775 0.000 1.014 620 T CA -0.430 61.386 62.100 -0.474 0.000 0.986 620 T CB 0.586 69.303 68.868 -0.251 0.000 1.021 620 T HN 0.282 nan 8.240 nan 0.000 0.458 621 Y N 1.372 121.379 120.300 -0.487 0.000 2.462 621 Y HA 0.519 5.068 4.550 -0.001 0.000 0.346 621 Y C 0.233 175.933 175.900 -0.333 0.000 0.976 621 Y CA -1.070 56.740 58.100 -0.484 0.000 1.044 621 Y CB 1.645 39.596 38.460 -0.848 0.000 1.230 621 Y HN 0.547 nan 8.280 nan 0.000 0.455 622 N N 2.325 121.005 118.700 -0.035 0.000 2.573 622 N HA 0.234 4.973 4.740 -0.001 0.000 0.262 622 N C -1.473 174.067 175.510 0.050 0.000 1.029 622 N CA -0.666 52.384 53.050 0.000 0.000 0.882 622 N CB 1.044 39.520 38.487 -0.018 0.000 1.204 622 N HN 0.464 nan 8.380 nan 0.000 0.519 623 E N 1.625 121.882 120.200 0.094 0.000 2.231 623 E HA 0.346 4.695 4.350 -0.001 0.000 0.277 623 E C -0.676 175.937 176.600 0.021 0.000 0.999 623 E CA -0.583 55.903 56.400 0.143 0.000 0.827 623 E CB 2.233 32.119 29.700 0.309 0.000 1.101 623 E HN 0.349 nan 8.360 nan 0.000 0.393 624 M N 1.085 120.645 119.600 -0.068 0.000 2.456 624 M HA 0.568 5.047 4.480 -0.001 0.000 0.324 624 M C -0.516 175.537 176.300 -0.412 0.000 1.124 624 M CA -0.191 54.944 55.300 -0.274 0.000 0.959 624 M CB 2.185 34.695 32.600 -0.149 0.000 1.692 624 M HN 0.551 nan 8.290 nan 0.000 0.444 625 G N 1.956 110.218 108.800 -0.897 0.000 2.660 625 G HA2 0.578 4.537 3.960 -0.001 0.000 0.290 625 G HA3 0.578 4.537 3.960 -0.001 0.000 0.290 625 G C -2.134 172.521 174.900 -0.408 0.000 1.432 625 G CA -0.765 43.970 45.100 -0.609 0.000 0.807 625 G HN 0.612 nan 8.290 nan 0.000 0.485 626 D N -0.727 119.654 120.400 -0.031 0.000 2.433 626 D HA 0.593 5.233 4.640 -0.001 0.000 0.236 626 D C -0.924 175.483 176.300 0.178 0.000 1.026 626 D CA -0.374 53.680 54.000 0.091 0.000 0.884 626 D CB 2.896 43.730 40.800 0.058 0.000 1.384 626 D HN 0.221 nan 8.370 nan 0.000 0.477 627 V N 1.219 121.265 119.914 0.220 0.000 2.623 627 V HA 0.212 4.331 4.120 -0.001 0.000 0.304 627 V C 0.049 176.306 176.094 0.273 0.000 1.054 627 V CA -0.646 61.742 62.300 0.147 0.000 0.882 627 V CB 2.177 34.047 31.823 0.078 0.000 1.002 627 V HN 0.732 nan 8.190 nan 0.000 0.424 628 D N 1.986 122.469 120.400 0.138 0.000 2.525 628 D HA 0.001 4.640 4.640 -0.001 0.000 0.231 628 D C 0.321 176.717 176.300 0.160 0.000 1.216 628 D CA -0.231 53.936 54.000 0.279 0.000 0.813 628 D CB 0.712 41.628 40.800 0.195 0.000 1.108 628 D HN 0.588 nan 8.370 nan 0.000 0.524 629 Q N 0.951 120.686 119.800 -0.109 0.000 3.026 629 Q HA 0.262 4.601 4.340 -0.001 0.000 0.258 629 Q C -1.033 174.815 176.000 -0.253 0.000 1.388 629 Q CA 0.125 55.861 55.803 -0.111 0.000 1.000 629 Q CB -0.212 28.468 28.738 -0.097 0.000 1.634 629 Q HN 0.191 nan 8.270 nan 0.000 0.571 630 F N 1.619 121.607 119.950 0.064 0.000 2.470 630 F HA 0.460 4.987 4.527 -0.001 0.000 0.329 630 F C -1.623 174.115 175.800 -0.103 0.000 1.072 630 F CA -2.767 55.190 58.000 -0.072 0.000 0.989 630 F CB 0.644 39.713 39.000 0.115 0.000 1.193 630 F HN 0.235 nan 8.300 nan 0.000 0.481 631 P HA 0.158 nan 4.420 nan 0.000 0.272 631 P C -2.726 174.703 177.300 0.215 0.000 1.223 631 P CA -1.239 61.895 63.100 0.056 0.000 0.784 631 P CB -0.109 31.590 31.700 -0.002 0.000 0.923 632 P HA 0.017 nan 4.420 nan 0.000 0.264 632 P C -1.842 175.284 177.300 -0.291 0.000 1.183 632 P CA -0.621 62.446 63.100 -0.056 0.000 0.763 632 P CB -0.674 30.996 31.700 -0.051 0.000 0.807 633 P HA -0.182 nan 4.420 nan 0.000 0.217 633 P C 1.066 177.915 177.300 -0.751 0.000 1.148 633 P CA 1.369 63.693 63.100 -1.294 0.000 0.828 633 P CB 0.000 31.135 31.700 -0.941 0.000 0.783 634 E N -1.392 118.587 120.200 -0.368 0.000 2.485 634 E HA 0.018 4.367 4.350 -0.001 0.000 0.194 634 E C 0.727 177.274 176.600 -0.089 0.000 1.098 634 E CA 0.675 56.961 56.400 -0.189 0.000 0.878 634 E CB -0.555 29.069 29.700 -0.126 0.000 0.939 634 E HN 0.148 nan 8.360 nan 0.000 0.503 635 T N -1.080 113.434 114.554 -0.067 0.000 3.003 635 T HA 0.021 4.370 4.350 -0.001 0.000 0.261 635 T C 0.743 175.583 174.700 0.234 0.000 1.003 635 T CA -0.410 61.734 62.100 0.073 0.000 0.917 635 T CB 0.021 68.935 68.868 0.077 0.000 1.084 635 T HN 0.206 nan 8.240 nan 0.000 0.522 636 W N 1.610 122.905 121.300 -0.009 0.000 2.525 636 W HA 0.293 4.953 4.660 -0.001 0.000 0.259 636 W C 2.176 178.701 176.519 0.010 0.000 1.253 636 W CA 0.156 57.502 57.345 0.000 0.000 1.262 636 W CB -0.856 28.602 29.460 -0.005 0.000 1.122 636 W HN 0.307 nan 8.180 nan 0.000 0.607 637 G N -1.005 107.928 108.800 0.221 0.000 3.088 637 G HA2 0.012 3.971 3.960 -0.001 0.000 0.217 637 G HA3 0.012 3.971 3.960 -0.001 0.000 0.217 637 G C 0.851 175.807 174.900 0.093 0.000 1.159 637 G CA 0.722 45.901 45.100 0.131 0.000 0.760 637 G HN 0.182 nan 8.290 nan 0.000 0.550 638 S N -0.296 115.463 115.700 0.099 0.000 2.952 638 S HA 0.446 4.915 4.470 -0.001 0.000 0.251 638 S C 0.559 175.206 174.600 0.078 0.000 1.021 638 S CA -0.583 57.660 58.200 0.072 0.000 1.067 638 S CB 0.038 63.271 63.200 0.055 0.000 1.002 638 S HN 0.096 nan 8.310 nan 0.000 0.574 639 L N 0.000 121.282 121.223 0.098 0.000 2.949 639 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 639 L CA 0.000 54.897 54.840 0.095 0.000 0.813 639 L CB 0.000 42.125 42.059 0.110 0.000 0.961 639 L HN 0.000 nan 8.230 nan 0.000 0.502