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 1wsu_1_D DATA FIRST_RESID 512 DATA SEQUENCE SETQKKLLKD LEDKYRVSRW QPPSFKEVAG SFNLDPSELE ELLHYLVREG DATA SEQUENCE VLVKINDEFY WHRQALGEAR EVIKNLAXXG PFGLAEARDA LGSSRKYVLP DATA SEQUENCE LLEYLDQVKF TRRVGDKRVV VGN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 512 S C 0.000 174.599 174.600 -0.002 0.000 1.055 512 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 512 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 513 E N 2.674 122.876 120.200 0.002 0.000 2.051 513 E HA -0.153 4.194 4.350 -0.005 0.000 0.192 513 E C 1.459 178.066 176.600 0.011 0.000 0.991 513 E CA 2.025 58.429 56.400 0.007 0.000 0.799 513 E CB -0.229 29.474 29.700 0.006 0.000 0.748 513 E HN 0.585 nan 8.360 nan 0.000 0.449 514 T N -0.959 113.601 114.554 0.010 0.000 3.509 514 T HA 0.027 4.374 4.350 -0.005 0.000 0.250 514 T C 1.119 175.831 174.700 0.020 0.000 1.076 514 T CA 0.633 62.742 62.100 0.015 0.000 0.966 514 T CB 0.384 69.258 68.868 0.011 0.000 1.046 514 T HN 0.040 nan 8.240 nan 0.000 0.591 515 Q N 1.682 121.492 119.800 0.016 0.000 2.577 515 Q HA 0.218 4.555 4.340 -0.005 0.000 0.242 515 Q C 1.946 177.953 176.000 0.013 0.000 0.818 515 Q CA 0.711 56.520 55.803 0.011 0.000 0.962 515 Q CB 0.048 28.780 28.738 -0.009 0.000 1.272 515 Q HN 0.536 nan 8.270 nan 0.000 0.593 516 K N 0.124 120.530 120.400 0.010 0.000 2.288 516 K HA 0.008 4.325 4.320 -0.005 0.000 0.201 516 K C 1.751 178.378 176.600 0.046 0.000 1.048 516 K CA 1.071 57.369 56.287 0.018 0.000 0.956 516 K CB -0.045 32.464 32.500 0.014 0.000 0.746 516 K HN 0.032 nan 8.250 nan 0.000 0.461 517 K N 0.617 121.045 120.400 0.047 0.000 2.486 517 K HA -0.002 4.315 4.320 -0.005 0.000 0.194 517 K C 1.501 178.158 176.600 0.095 0.000 1.033 517 K CA 0.157 56.480 56.287 0.060 0.000 1.004 517 K CB 0.144 32.669 32.500 0.042 0.000 0.798 517 K HN 0.176 nan 8.250 nan 0.000 0.495 518 L N 0.570 121.855 121.223 0.103 0.000 2.416 518 L HA 0.127 4.464 4.340 -0.005 0.000 0.216 518 L C 1.373 178.330 176.870 0.144 0.000 1.098 518 L CA 0.924 55.861 54.840 0.162 0.000 0.840 518 L CB 0.139 42.282 42.059 0.139 0.000 0.981 518 L HN 0.130 nan 8.230 nan 0.000 0.462 519 L N -0.668 120.618 121.223 0.105 0.000 2.068 519 L HA -0.090 4.247 4.340 -0.005 0.000 0.204 519 L C 2.349 179.294 176.870 0.124 0.000 1.076 519 L CA 0.940 55.846 54.840 0.110 0.000 0.753 519 L CB -0.379 41.754 42.059 0.122 0.000 0.910 519 L HN 0.159 nan 8.230 nan 0.000 0.439 520 K N 0.056 120.527 120.400 0.119 0.000 2.288 520 K HA -0.155 4.162 4.320 -0.005 0.000 0.201 520 K C 1.726 178.408 176.600 0.136 0.000 1.048 520 K CA 1.024 57.380 56.287 0.115 0.000 0.956 520 K CB -0.230 32.324 32.500 0.090 0.000 0.746 520 K HN 0.147 nan 8.250 nan 0.000 0.461 521 D N 0.038 120.542 120.400 0.174 0.000 2.097 521 D HA -0.121 4.516 4.640 -0.005 0.000 0.197 521 D C 1.725 178.221 176.300 0.327 0.000 0.984 521 D CA 1.085 55.247 54.000 0.269 0.000 0.826 521 D CB 0.196 41.226 40.800 0.385 0.000 0.973 521 D HN 0.216 nan 8.370 nan 0.000 0.460 522 L N 0.646 121.977 121.223 0.181 0.000 2.109 522 L HA -0.082 4.255 4.340 -0.005 0.000 0.207 522 L C 2.566 179.566 176.870 0.218 0.000 1.086 522 L CA 0.713 55.572 54.840 0.031 0.000 0.760 522 L CB -0.385 41.624 42.059 -0.084 0.000 0.910 522 L HN 0.075 nan 8.230 nan 0.000 0.437 523 E N 0.587 120.905 120.200 0.196 0.000 2.038 523 E HA -0.265 4.082 4.350 -0.005 0.000 0.195 523 E C 1.553 178.270 176.600 0.195 0.000 1.000 523 E CA 1.718 58.262 56.400 0.240 0.000 0.803 523 E CB 0.083 29.901 29.700 0.197 0.000 0.750 523 E HN 0.438 nan 8.360 nan 0.000 0.448 524 D N 0.209 120.678 120.400 0.114 0.000 2.218 524 D HA -0.156 4.481 4.640 -0.005 0.000 0.204 524 D C 1.878 178.201 176.300 0.039 0.000 0.976 524 D CA 0.874 54.894 54.000 0.034 0.000 0.853 524 D CB -0.115 40.706 40.800 0.035 0.000 0.939 524 D HN 0.050 nan 8.370 nan 0.000 0.481 525 K N 0.523 120.985 120.400 0.103 0.000 2.026 525 K HA -0.152 4.165 4.320 -0.005 0.000 0.208 525 K C 1.836 178.388 176.600 -0.079 0.000 1.048 525 K CA 1.163 57.468 56.287 0.031 0.000 0.929 525 K CB -0.660 31.877 32.500 0.061 0.000 0.713 525 K HN 0.189 nan 8.250 nan 0.000 0.439 526 Y N -0.159 120.157 120.300 0.026 0.000 2.457 526 Y HA -0.012 4.536 4.550 -0.004 0.000 0.292 526 Y C 2.296 178.183 175.900 -0.021 0.000 1.125 526 Y CA 1.151 59.269 58.100 0.030 0.000 1.254 526 Y CB -0.034 38.500 38.460 0.124 0.000 1.012 526 Y HN 0.050 nan 8.280 nan 0.000 0.555 527 R N 0.292 120.813 120.500 0.036 0.000 2.066 527 R HA -0.105 4.232 4.340 -0.005 0.000 0.232 527 R C 1.817 178.019 176.300 -0.164 0.000 1.131 527 R CA 1.804 57.781 56.100 -0.204 0.000 0.955 527 R CB -0.964 29.127 30.300 -0.349 0.000 0.851 527 R HN 0.153 nan 8.270 nan 0.000 0.432 528 V N 0.274 120.108 119.914 -0.134 0.000 2.667 528 V HA -0.094 4.023 4.120 -0.005 0.000 0.252 528 V C 1.950 177.931 176.094 -0.189 0.000 1.065 528 V CA 1.867 64.077 62.300 -0.151 0.000 1.083 528 V CB -0.193 31.562 31.823 -0.114 0.000 0.692 528 V HN 0.344 nan 8.190 nan 0.000 0.468 529 S N -1.229 114.356 115.700 -0.191 0.000 2.453 529 S HA -0.045 4.422 4.470 -0.005 0.000 0.231 529 S C 1.523 175.914 174.600 -0.350 0.000 1.005 529 S CA 0.388 58.435 58.200 -0.255 0.000 0.949 529 S CB -0.099 62.944 63.200 -0.263 0.000 0.774 529 S HN 0.445 nan 8.310 nan 0.000 0.510 530 R N -0.033 120.276 120.500 -0.318 0.000 3.844 530 R HA -0.229 4.108 4.340 -0.005 0.000 0.414 530 R C 0.713 176.683 176.300 -0.551 0.000 0.248 530 R CA 2.374 58.227 56.100 -0.411 0.000 1.320 530 R CB -1.585 28.342 30.300 -0.621 0.000 0.937 530 R HN 0.497 nan 8.270 nan 0.000 0.585 531 W N 1.451 122.339 121.300 -0.687 0.000 3.256 531 W HA 0.200 4.858 4.660 -0.005 0.000 0.269 531 W C 0.796 176.601 176.519 -1.190 0.000 1.310 531 W CA 0.263 56.980 57.345 -1.046 0.000 1.673 531 W CB -0.148 29.034 29.460 -0.463 0.000 1.115 531 W HN 0.395 nan 8.180 nan 0.000 0.686 532 Q N 1.305 120.577 119.800 -0.879 0.000 2.490 532 Q HA 0.146 4.483 4.340 -0.005 0.000 0.397 532 Q C -2.179 173.372 176.000 -0.748 0.000 0.937 532 Q CA -1.606 53.436 55.803 -1.269 0.000 1.108 532 Q CB 0.679 28.933 28.738 -0.807 0.000 1.336 532 Q HN -0.151 nan 8.270 nan 0.000 0.410 533 P HA 0.023 nan 4.420 nan 0.000 0.266 533 P C -2.520 174.712 177.300 -0.113 0.000 1.195 533 P CA -0.833 62.053 63.100 -0.356 0.000 0.768 533 P CB 0.399 31.912 31.700 -0.312 0.000 0.838 534 P HA 0.008 nan 4.420 nan 0.000 0.271 534 P C 0.268 177.769 177.300 0.335 0.000 1.216 534 P CA 0.088 63.218 63.100 0.050 0.000 0.776 534 P CB 0.489 32.113 31.700 -0.127 0.000 0.881 535 S N 2.682 118.676 115.700 0.490 0.000 2.608 535 S HA 0.085 4.551 4.470 -0.005 0.000 0.261 535 S C 1.087 175.949 174.600 0.437 0.000 1.314 535 S CA -0.469 58.098 58.200 0.612 0.000 0.992 535 S CB -0.016 63.434 63.200 0.416 0.000 0.935 535 S HN 0.406 nan 8.310 nan 0.000 0.564 536 F N 1.785 121.897 119.950 0.270 0.000 2.026 536 F HA -0.090 4.435 4.527 -0.004 0.000 0.296 536 F C 2.464 178.340 175.800 0.126 0.000 1.133 536 F CA 2.202 60.331 58.000 0.215 0.000 1.188 536 F CB -0.803 38.305 39.000 0.180 0.000 0.968 536 F HN 0.817 nan 8.300 nan 0.000 0.476 537 K N 0.129 120.497 120.400 -0.053 0.000 2.127 537 K HA -0.256 4.061 4.320 -0.005 0.000 0.208 537 K C 1.984 178.522 176.600 -0.102 0.000 1.047 537 K CA 2.173 58.350 56.287 -0.183 0.000 0.927 537 K CB -0.253 32.227 32.500 -0.033 0.000 0.716 537 K HN 0.515 nan 8.250 nan 0.000 0.450 538 E N -0.264 119.945 120.200 0.015 0.000 2.046 538 E HA -0.126 4.221 4.350 -0.005 0.000 0.190 538 E C 1.959 178.572 176.600 0.022 0.000 0.982 538 E CA 1.252 57.675 56.400 0.038 0.000 0.800 538 E CB 0.109 29.869 29.700 0.099 0.000 0.756 538 E HN 0.096 nan 8.360 nan 0.000 0.449 539 V N 1.575 121.505 119.914 0.026 0.000 2.626 539 V HA -0.207 3.910 4.120 -0.005 0.000 0.252 539 V C 2.321 178.415 176.094 -0.000 0.000 1.067 539 V CA 1.486 63.795 62.300 0.016 0.000 1.081 539 V CB -0.707 31.110 31.823 -0.011 0.000 0.686 539 V HN 0.279 nan 8.190 nan 0.000 0.468 540 A N 0.826 123.579 122.820 -0.112 0.000 1.940 540 A HA -0.133 4.184 4.320 -0.005 0.000 0.219 540 A C 2.355 179.924 177.584 -0.025 0.000 1.176 540 A CA 2.117 54.070 52.037 -0.141 0.000 0.631 540 A CB -0.932 17.876 19.000 -0.320 0.000 0.814 540 A HN 0.543 nan 8.150 nan 0.000 0.446 541 G N -1.708 107.087 108.800 -0.008 0.000 2.539 541 G HA2 0.073 4.030 3.960 -0.005 0.000 0.215 541 G HA3 0.073 4.030 3.960 -0.005 0.000 0.215 541 G C 1.644 176.581 174.900 0.062 0.000 1.141 541 G CA 0.956 46.066 45.100 0.018 0.000 0.806 541 G HN 0.473 nan 8.290 nan 0.000 0.533 542 S N 0.359 116.130 115.700 0.117 0.000 2.419 542 S HA 0.021 4.488 4.470 -0.005 0.000 0.233 542 S C 1.544 176.242 174.600 0.163 0.000 1.016 542 S CA 0.766 59.056 58.200 0.150 0.000 0.974 542 S CB -0.213 63.125 63.200 0.230 0.000 0.786 542 S HN 0.328 nan 8.310 nan 0.000 0.492 543 F N 0.691 120.628 119.950 -0.023 0.000 2.727 543 F HA 0.324 4.849 4.527 -0.003 0.000 0.302 543 F C 0.266 176.057 175.800 -0.014 0.000 1.107 543 F CA -0.766 57.227 58.000 -0.012 0.000 1.277 543 F CB -0.497 38.505 39.000 0.003 0.000 1.079 543 F HN 0.034 nan 8.300 nan 0.000 0.594 544 N N 1.266 120.056 118.700 0.150 0.000 2.531 544 N HA -0.135 4.602 4.740 -0.005 0.000 0.279 544 N C -1.507 174.045 175.510 0.069 0.000 1.267 544 N CA 0.034 53.126 53.050 0.069 0.000 0.663 544 N CB -1.243 37.266 38.487 0.035 0.000 0.886 544 N HN 0.094 nan 8.380 nan 0.000 0.544 545 L N 0.268 121.518 121.223 0.045 0.000 2.506 545 L HA 0.445 4.782 4.340 -0.005 0.000 0.257 545 L C 0.040 176.910 176.870 -0.001 0.000 0.964 545 L CA -1.128 53.732 54.840 0.034 0.000 0.836 545 L CB 1.636 43.728 42.059 0.055 0.000 1.384 545 L HN 0.157 nan 8.230 nan 0.000 0.410 546 D N 1.764 122.170 120.400 0.010 0.000 2.341 546 D HA -0.017 4.620 4.640 -0.005 0.000 0.233 546 D C -1.763 174.542 176.300 0.008 0.000 1.270 546 D CA -0.439 53.566 54.000 0.008 0.000 0.883 546 D CB 0.623 41.438 40.800 0.024 0.000 1.207 546 D HN 0.260 nan 8.370 nan 0.000 0.471 547 P HA -0.125 nan 4.420 nan 0.000 0.204 547 P C 0.968 178.443 177.300 0.292 0.000 1.012 547 P CA 1.256 64.407 63.100 0.084 0.000 0.835 547 P CB -0.099 31.655 31.700 0.089 0.000 0.603 548 S N -0.821 115.015 115.700 0.227 0.000 2.805 548 S HA -0.097 4.370 4.470 -0.005 0.000 0.230 548 S C 1.564 176.218 174.600 0.090 0.000 0.968 548 S CA 0.482 58.774 58.200 0.154 0.000 0.976 548 S CB -0.958 62.284 63.200 0.071 0.000 0.787 548 S HN 0.178 nan 8.310 nan 0.000 0.533 549 E N 1.114 121.378 120.200 0.106 0.000 2.216 549 E HA 0.021 4.368 4.350 -0.005 0.000 0.192 549 E C 1.649 178.288 176.600 0.066 0.000 0.973 549 E CA 0.342 56.779 56.400 0.063 0.000 0.851 549 E CB -0.259 29.470 29.700 0.049 0.000 0.804 549 E HN 0.565 nan 8.360 nan 0.000 0.477 550 L N 1.686 122.984 121.223 0.125 0.000 2.291 550 L HA -0.027 4.310 4.340 -0.005 0.000 0.214 550 L C 1.954 178.865 176.870 0.068 0.000 1.120 550 L CA 1.352 56.268 54.840 0.127 0.000 0.799 550 L CB -0.197 42.004 42.059 0.236 0.000 0.925 550 L HN -0.058 nan 8.230 nan 0.000 0.446 551 E N 0.429 120.639 120.200 0.015 0.000 2.085 551 E HA -0.260 4.087 4.350 -0.005 0.000 0.194 551 E C 1.951 178.468 176.600 -0.139 0.000 0.994 551 E CA 1.611 57.877 56.400 -0.222 0.000 0.801 551 E CB -0.144 29.384 29.700 -0.287 0.000 0.743 551 E HN 0.689 nan 8.360 nan 0.000 0.453 552 E N 0.218 120.398 120.200 -0.033 0.000 2.267 552 E HA -0.145 4.202 4.350 -0.005 0.000 0.197 552 E C 2.108 178.735 176.600 0.046 0.000 0.998 552 E CA 0.560 56.971 56.400 0.019 0.000 0.830 552 E CB -0.006 29.702 29.700 0.013 0.000 0.751 552 E HN 0.247 nan 8.360 nan 0.000 0.491 553 L N -0.177 121.059 121.223 0.021 0.000 2.185 553 L HA -0.029 4.308 4.340 -0.005 0.000 0.198 553 L C 2.367 179.258 176.870 0.034 0.000 1.079 553 L CA 0.282 55.148 54.840 0.044 0.000 0.780 553 L CB -0.373 41.692 42.059 0.010 0.000 0.955 553 L HN 0.084 nan 8.230 nan 0.000 0.462 554 L N -0.374 120.797 121.223 -0.086 0.000 1.990 554 L HA -0.302 4.035 4.340 -0.005 0.000 0.213 554 L C 2.669 179.463 176.870 -0.127 0.000 1.072 554 L CA 1.759 56.449 54.840 -0.249 0.000 0.755 554 L CB -0.730 41.037 42.059 -0.487 0.000 0.889 554 L HN 0.347 nan 8.230 nan 0.000 0.432 555 H N -2.342 116.646 119.070 -0.138 0.000 2.353 555 H HA -0.250 4.304 4.556 -0.005 0.000 0.300 555 H C 2.146 177.454 175.328 -0.033 0.000 1.090 555 H CA 1.493 57.500 56.048 -0.069 0.000 1.327 555 H CB -0.021 29.730 29.762 -0.019 0.000 1.383 555 H HN 0.311 nan 8.280 nan 0.000 0.508 556 Y N 1.744 122.076 120.300 0.053 0.000 2.114 556 Y HA -0.271 4.276 4.550 -0.005 0.000 0.282 556 Y C 2.206 178.097 175.900 -0.015 0.000 1.165 556 Y CA 1.431 59.539 58.100 0.013 0.000 1.148 556 Y CB -0.650 37.812 38.460 0.004 0.000 0.972 556 Y HN 0.068 nan 8.280 nan 0.000 0.504 557 L N -1.101 120.029 121.223 -0.154 0.000 2.131 557 L HA -0.207 4.130 4.340 -0.005 0.000 0.210 557 L C 2.369 179.098 176.870 -0.234 0.000 1.092 557 L CA 0.901 55.596 54.840 -0.242 0.000 0.759 557 L CB -0.663 41.334 42.059 -0.102 0.000 0.903 557 L HN 0.176 nan 8.230 nan 0.000 0.435 558 V N 0.706 120.523 119.914 -0.162 0.000 2.237 558 V HA -0.301 3.816 4.120 -0.005 0.000 0.245 558 V C 2.713 178.721 176.094 -0.143 0.000 1.046 558 V CA 2.309 64.541 62.300 -0.113 0.000 1.007 558 V CB -0.711 31.093 31.823 -0.032 0.000 0.638 558 V HN 0.595 nan 8.190 nan 0.000 0.445 559 R N 0.547 120.950 120.500 -0.162 0.000 2.103 559 R HA -0.204 4.133 4.340 -0.005 0.000 0.242 559 R C 1.866 178.053 176.300 -0.188 0.000 1.142 559 R CA 1.976 57.983 56.100 -0.155 0.000 0.960 559 R CB -0.665 29.558 30.300 -0.128 0.000 0.858 559 R HN 0.397 nan 8.270 nan 0.000 0.439 560 E N 0.079 120.097 120.200 -0.303 0.000 2.338 560 E HA -0.050 4.297 4.350 -0.005 0.000 0.197 560 E C 1.357 177.850 176.600 -0.179 0.000 1.007 560 E CA 1.162 57.394 56.400 -0.280 0.000 0.849 560 E CB 0.092 29.529 29.700 -0.438 0.000 0.774 560 E HN 0.755 nan 8.360 nan 0.000 0.506 561 G N 0.043 108.744 108.800 -0.165 0.000 2.175 561 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.244 561 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.244 561 G C 1.277 176.083 174.900 -0.156 0.000 0.982 561 G CA 0.421 45.444 45.100 -0.128 0.000 0.641 561 G HN 0.234 nan 8.290 nan 0.000 0.527 562 V N 0.511 120.318 119.914 -0.178 0.000 2.343 562 V HA 0.138 4.255 4.120 -0.005 0.000 0.247 562 V C 1.676 177.581 176.094 -0.315 0.000 1.051 562 V CA 1.970 64.137 62.300 -0.222 0.000 1.036 562 V CB -0.286 31.467 31.823 -0.117 0.000 0.654 562 V HN 0.441 nan 8.190 nan 0.000 0.451 563 L N -0.723 120.370 121.223 -0.216 0.000 2.330 563 L HA 0.618 4.955 4.340 -0.005 0.000 0.271 563 L C -0.966 175.858 176.870 -0.077 0.000 1.013 563 L CA -0.588 54.141 54.840 -0.185 0.000 0.816 563 L CB 2.207 44.092 42.059 -0.289 0.000 1.287 563 L HN -0.153 nan 8.230 nan 0.000 0.435 564 V N 1.490 121.403 119.914 -0.002 0.000 2.531 564 V HA 0.287 4.404 4.120 -0.005 0.000 0.301 564 V C -0.243 175.831 176.094 -0.034 0.000 1.034 564 V CA -0.869 61.410 62.300 -0.035 0.000 0.865 564 V CB 1.922 33.669 31.823 -0.127 0.000 0.995 564 V HN 0.609 nan 8.190 nan 0.000 0.424 565 K N 3.046 123.399 120.400 -0.079 0.000 2.316 565 K HA 0.400 4.717 4.320 -0.005 0.000 0.289 565 K C 0.159 176.480 176.600 -0.466 0.000 1.070 565 K CA -0.333 55.741 56.287 -0.355 0.000 0.928 565 K CB 0.896 33.230 32.500 -0.277 0.000 1.039 565 K HN 0.549 nan 8.250 nan 0.000 0.480 566 I N 3.080 123.371 120.570 -0.465 0.000 2.731 566 I HA -0.029 4.138 4.170 -0.005 0.000 0.260 566 I C 0.708 176.722 176.117 -0.172 0.000 1.138 566 I CA 0.416 61.447 61.300 -0.447 0.000 1.461 566 I CB -0.192 37.575 38.000 -0.389 0.000 1.128 566 I HN 0.751 nan 8.210 nan 0.000 0.438 567 N N -1.535 117.050 118.700 -0.191 0.000 3.344 567 N HA 0.067 4.804 4.740 -0.005 0.000 0.296 567 N C -0.162 175.188 175.510 -0.267 0.000 1.571 567 N CA -0.393 52.558 53.050 -0.165 0.000 0.844 567 N CB 0.625 39.046 38.487 -0.111 0.000 1.718 567 N HN -0.219 nan 8.380 nan 0.000 0.589 568 D N 0.248 120.525 120.400 -0.205 0.000 2.144 568 D HA -0.131 4.506 4.640 -0.005 0.000 0.200 568 D C 1.140 177.321 176.300 -0.200 0.000 0.978 568 D CA 1.316 55.205 54.000 -0.184 0.000 0.833 568 D CB 0.418 41.151 40.800 -0.113 0.000 0.961 568 D HN 0.648 nan 8.370 nan 0.000 0.470 569 E N -0.581 119.437 120.200 -0.304 0.000 2.016 569 E HA -0.106 4.241 4.350 -0.005 0.000 0.190 569 E C -0.003 176.492 176.600 -0.176 0.000 0.985 569 E CA 0.800 56.977 56.400 -0.371 0.000 0.802 569 E CB 0.249 29.440 29.700 -0.849 0.000 0.762 569 E HN 0.123 nan 8.360 nan 0.000 0.448 570 F N -1.937 118.100 119.950 0.145 0.000 2.629 570 F HA 0.542 5.065 4.527 -0.005 0.000 0.316 570 F C -1.143 174.752 175.800 0.158 0.000 1.081 570 F CA -1.689 56.502 58.000 0.318 0.000 0.954 570 F CB 0.272 39.529 39.000 0.427 0.000 1.337 570 F HN -0.218 nan 8.300 nan 0.000 0.474 571 Y N -0.656 119.993 120.300 0.582 0.000 2.528 571 Y HA 0.626 5.173 4.550 -0.005 0.000 0.335 571 Y C -1.182 175.001 175.900 0.471 0.000 1.093 571 Y CA -1.399 56.877 58.100 0.295 0.000 1.134 571 Y CB 1.444 39.808 38.460 -0.160 0.000 1.253 571 Y HN 0.561 nan 8.280 nan 0.000 0.478 572 W N 0.269 121.652 121.300 0.139 0.000 2.632 572 W HA 0.364 5.022 4.660 -0.004 0.000 0.328 572 W C -0.191 176.382 176.519 0.091 0.000 1.044 572 W CA -1.239 56.200 57.345 0.157 0.000 1.225 572 W CB 0.646 30.151 29.460 0.076 0.000 1.396 572 W HN 0.528 nan 8.180 nan 0.000 0.499 573 H N 2.244 121.481 119.070 0.278 0.000 2.852 573 H HA 0.041 4.594 4.556 -0.005 0.000 0.362 573 H C 1.901 177.326 175.328 0.161 0.000 1.122 573 H CA 1.045 57.191 56.048 0.163 0.000 1.419 573 H CB 1.021 30.870 29.762 0.144 0.000 1.401 573 H HN 0.568 nan 8.280 nan 0.000 0.609 574 R N 1.637 121.780 120.500 -0.594 0.000 2.133 574 R HA -0.277 4.060 4.340 -0.005 0.000 0.245 574 R C 1.678 178.007 176.300 0.048 0.000 1.137 574 R CA 2.369 58.314 56.100 -0.259 0.000 0.947 574 R CB -0.072 30.010 30.300 -0.363 0.000 0.865 574 R HN 0.754 nan 8.270 nan 0.000 0.437 575 Q N -0.173 119.796 119.800 0.282 0.000 2.020 575 Q HA -0.105 4.232 4.340 -0.005 0.000 0.202 575 Q C 2.208 178.384 176.000 0.294 0.000 0.982 575 Q CA 1.695 57.673 55.803 0.292 0.000 0.838 575 Q CB -0.631 28.292 28.738 0.307 0.000 0.899 575 Q HN 0.504 nan 8.270 nan 0.000 0.423 576 A N 1.132 124.171 122.820 0.366 0.000 1.958 576 A HA -0.214 4.103 4.320 -0.005 0.000 0.221 576 A C 2.152 180.116 177.584 0.633 0.000 1.178 576 A CA 1.698 54.012 52.037 0.462 0.000 0.642 576 A CB -0.727 18.508 19.000 0.392 0.000 0.816 576 A HN 0.329 nan 8.150 nan 0.000 0.453 577 L N -0.139 121.367 121.223 0.471 0.000 2.056 577 L HA 0.027 4.364 4.340 -0.005 0.000 0.207 577 L C 2.445 179.387 176.870 0.121 0.000 1.078 577 L CA 2.286 57.283 54.840 0.262 0.000 0.749 577 L CB -1.217 40.898 42.059 0.092 0.000 0.901 577 L HN 0.305 nan 8.230 nan 0.000 0.433 578 G N -0.997 107.877 108.800 0.123 0.000 2.491 578 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.218 578 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.218 578 G C 1.446 176.409 174.900 0.104 0.000 1.180 578 G CA 0.894 46.032 45.100 0.063 0.000 0.774 578 G HN 0.533 nan 8.290 nan 0.000 0.562 579 E N 0.542 120.878 120.200 0.226 0.000 2.110 579 E HA -0.066 4.281 4.350 -0.005 0.000 0.193 579 E C 2.944 179.730 176.600 0.309 0.000 0.988 579 E CA 0.725 57.309 56.400 0.306 0.000 0.804 579 E CB -0.199 29.747 29.700 0.409 0.000 0.745 579 E HN 0.421 nan 8.360 nan 0.000 0.458 580 A N 1.512 124.491 122.820 0.266 0.000 1.933 580 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 580 A C 2.051 179.550 177.584 -0.141 0.000 1.175 580 A CA 1.270 53.198 52.037 -0.182 0.000 0.628 580 A CB -0.374 18.486 19.000 -0.232 0.000 0.814 580 A HN 0.089 nan 8.150 nan 0.000 0.444 581 R N -0.850 119.577 120.500 -0.121 0.000 2.148 581 R HA -0.105 4.232 4.340 -0.005 0.000 0.227 581 R C 2.103 178.427 176.300 0.039 0.000 1.103 581 R CA 1.343 57.309 56.100 -0.223 0.000 0.983 581 R CB -0.149 29.805 30.300 -0.575 0.000 0.874 581 R HN 0.588 nan 8.270 nan 0.000 0.451 582 E N 0.466 120.697 120.200 0.052 0.000 2.072 582 E HA -0.084 4.263 4.350 -0.005 0.000 0.190 582 E C 1.778 178.429 176.600 0.084 0.000 0.982 582 E CA 0.900 57.358 56.400 0.098 0.000 0.803 582 E CB 0.116 29.879 29.700 0.105 0.000 0.755 582 E HN 0.021 nan 8.360 nan 0.000 0.453 583 V N 0.996 120.939 119.914 0.048 0.000 2.427 583 V HA -0.191 3.926 4.120 -0.005 0.000 0.248 583 V C 2.137 178.198 176.094 -0.056 0.000 1.051 583 V CA 1.103 63.403 62.300 -0.000 0.000 1.048 583 V CB -0.399 31.390 31.823 -0.058 0.000 0.666 583 V HN 0.332 nan 8.190 nan 0.000 0.456 584 I N 0.091 120.629 120.570 -0.053 0.000 2.439 584 I HA -0.155 4.012 4.170 -0.005 0.000 0.251 584 I C 2.354 178.475 176.117 0.007 0.000 1.139 584 I CA 1.453 62.700 61.300 -0.087 0.000 1.438 584 I CB -1.011 37.029 38.000 0.066 0.000 1.085 584 I HN 0.357 nan 8.210 nan 0.000 0.427 585 K N 0.909 121.389 120.400 0.134 0.000 2.155 585 K HA -0.195 4.122 4.320 -0.005 0.000 0.203 585 K C 1.879 178.510 176.600 0.052 0.000 1.052 585 K CA 1.239 57.599 56.287 0.121 0.000 0.948 585 K CB 0.074 32.693 32.500 0.198 0.000 0.728 585 K HN 0.185 nan 8.250 nan 0.000 0.448 586 N N 0.833 119.554 118.700 0.034 0.000 2.135 586 N HA -0.170 4.567 4.740 -0.005 0.000 0.186 586 N C 1.679 177.191 175.510 0.004 0.000 1.027 586 N CA 0.757 53.820 53.050 0.022 0.000 0.849 586 N CB -0.222 38.279 38.487 0.022 0.000 1.002 586 N HN 0.084 nan 8.380 nan 0.000 0.425 587 L N -0.042 121.155 121.223 -0.044 0.000 2.283 587 L HA -0.005 4.332 4.340 -0.005 0.000 0.217 587 L C 0.516 177.410 176.870 0.040 0.000 1.104 587 L CA 1.249 56.048 54.840 -0.068 0.000 0.772 587 L CB -0.970 40.922 42.059 -0.280 0.000 0.899 587 L HN 0.279 nan 8.230 nan 0.000 0.439 592 P HA 0.514 nan 4.420 nan 0.000 0.270 592 P C -0.966 176.340 177.300 0.010 0.000 1.221 592 P CA 0.253 63.284 63.100 -0.114 0.000 0.788 592 P CB 0.183 31.806 31.700 -0.127 0.000 0.904 593 F N -2.521 117.414 119.950 -0.024 0.000 2.654 593 F HA 0.745 5.269 4.527 -0.005 0.000 0.308 593 F C -0.160 175.633 175.800 -0.011 0.000 1.108 593 F CA -1.196 56.795 58.000 -0.015 0.000 0.957 593 F CB 0.576 39.567 39.000 -0.015 0.000 1.309 593 F HN 0.382 nan 8.300 nan 0.000 0.446 594 G N 0.879 109.846 108.800 0.278 0.000 2.557 594 G HA2 0.423 4.380 3.960 -0.005 0.000 0.302 594 G HA3 0.423 4.380 3.960 -0.005 0.000 0.302 594 G C -0.161 174.905 174.900 0.275 0.000 1.311 594 G CA -0.602 44.606 45.100 0.181 0.000 1.030 594 G HN 0.944 nan 8.290 nan 0.000 0.509 595 L N 0.168 121.490 121.223 0.166 0.000 2.156 595 L HA 0.137 4.474 4.340 -0.005 0.000 0.208 595 L C 2.814 179.750 176.870 0.110 0.000 1.095 595 L CA 2.529 57.458 54.840 0.148 0.000 0.770 595 L CB -0.622 41.498 42.059 0.102 0.000 0.914 595 L HN 0.526 nan 8.230 nan 0.000 0.439 596 A N -0.667 122.208 122.820 0.093 0.000 1.897 596 A HA -0.160 4.157 4.320 -0.005 0.000 0.215 596 A C 2.123 179.743 177.584 0.061 0.000 1.181 596 A CA 1.498 53.576 52.037 0.069 0.000 0.620 596 A CB -0.521 18.515 19.000 0.059 0.000 0.821 596 A HN 0.580 nan 8.150 nan 0.000 0.443 597 E N -0.008 120.239 120.200 0.079 0.000 2.077 597 E HA -0.105 4.242 4.350 -0.005 0.000 0.193 597 E C 2.259 178.850 176.600 -0.014 0.000 0.989 597 E CA 0.979 57.413 56.400 0.056 0.000 0.800 597 E CB -0.286 29.480 29.700 0.110 0.000 0.746 597 E HN 0.610 nan 8.360 nan 0.000 0.452 598 A N 1.403 124.205 122.820 -0.031 0.000 1.898 598 A HA -0.142 4.175 4.320 -0.005 0.000 0.216 598 A C 2.100 179.628 177.584 -0.092 0.000 1.181 598 A CA 1.094 53.023 52.037 -0.182 0.000 0.620 598 A CB -0.334 18.559 19.000 -0.179 0.000 0.819 598 A HN 0.031 nan 8.150 nan 0.000 0.442 599 R N -0.545 119.951 120.500 -0.007 0.000 2.120 599 R HA -0.124 4.213 4.340 -0.005 0.000 0.234 599 R C 1.160 177.474 176.300 0.023 0.000 1.123 599 R CA 1.508 57.623 56.100 0.025 0.000 0.975 599 R CB -0.145 30.191 30.300 0.061 0.000 0.866 599 R HN 0.503 nan 8.270 nan 0.000 0.446 600 D N -0.380 120.028 120.400 0.013 0.000 2.213 600 D HA -0.023 4.614 4.640 -0.005 0.000 0.205 600 D C 1.642 177.945 176.300 0.006 0.000 0.961 600 D CA 0.966 54.978 54.000 0.021 0.000 0.853 600 D CB 0.097 40.911 40.800 0.022 0.000 0.967 600 D HN 0.244 nan 8.370 nan 0.000 0.496 601 A N 0.734 123.530 122.820 -0.040 0.000 1.940 601 A HA -0.117 4.200 4.320 -0.005 0.000 0.219 601 A C 2.184 179.738 177.584 -0.050 0.000 1.176 601 A CA 1.047 53.044 52.037 -0.067 0.000 0.631 601 A CB -0.493 18.410 19.000 -0.162 0.000 0.814 601 A HN 0.228 nan 8.150 nan 0.000 0.446 602 L N -1.562 119.612 121.223 -0.082 0.000 2.616 602 L HA 0.250 4.587 4.340 -0.005 0.000 0.229 602 L C 1.393 178.352 176.870 0.150 0.000 1.110 602 L CA 0.325 55.112 54.840 -0.089 0.000 0.884 602 L CB -0.064 41.763 42.059 -0.387 0.000 1.115 602 L HN 0.538 nan 8.230 nan 0.000 0.481 603 G N 1.078 109.935 108.800 0.095 0.000 2.350 603 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.298 603 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.298 603 G C 0.114 175.093 174.900 0.131 0.000 1.037 603 G CA 0.714 45.881 45.100 0.112 0.000 1.074 603 G HN 0.348 nan 8.290 nan 0.000 0.511 604 S N -1.374 114.398 115.700 0.120 0.000 2.837 604 S HA 0.915 5.382 4.470 -0.005 0.000 0.314 604 S C 0.450 175.146 174.600 0.161 0.000 1.098 604 S CA 0.523 58.812 58.200 0.149 0.000 0.903 604 S CB 1.556 64.857 63.200 0.168 0.000 1.310 604 S HN 1.644 nan 8.310 nan 0.000 0.581 605 S N -0.014 115.830 115.700 0.240 0.000 2.600 605 S HA 0.537 5.004 4.470 -0.005 0.000 0.300 605 S C 0.645 175.366 174.600 0.202 0.000 1.087 605 S CA -0.891 57.431 58.200 0.203 0.000 0.965 605 S CB 1.380 64.701 63.200 0.203 0.000 1.089 605 S HN 0.719 nan 8.310 nan 0.000 0.496 606 R N 0.846 121.426 120.500 0.133 0.000 2.117 606 R HA -0.152 4.185 4.340 -0.005 0.000 0.243 606 R C 2.148 178.515 176.300 0.111 0.000 1.143 606 R CA 1.706 57.874 56.100 0.115 0.000 0.968 606 R CB -0.484 29.864 30.300 0.080 0.000 0.863 606 R HN 0.786 nan 8.270 nan 0.000 0.444 607 K N 0.115 120.547 120.400 0.054 0.000 2.107 607 K HA -0.245 4.072 4.320 -0.005 0.000 0.211 607 K C 1.211 177.757 176.600 -0.089 0.000 1.049 607 K CA 1.979 58.212 56.287 -0.089 0.000 0.927 607 K CB -0.027 32.292 32.500 -0.302 0.000 0.714 607 K HN 0.265 nan 8.250 nan 0.000 0.452 608 Y N -1.626 118.793 120.300 0.198 0.000 2.539 608 Y HA 0.044 4.591 4.550 -0.005 0.000 0.284 608 Y C 2.095 178.162 175.900 0.278 0.000 1.134 608 Y CA -0.097 58.147 58.100 0.240 0.000 1.251 608 Y CB -0.042 38.505 38.460 0.145 0.000 1.260 608 Y HN -0.238 nan 8.280 nan 0.000 0.528 609 V N 0.611 120.744 119.914 0.366 0.000 2.343 609 V HA -0.278 3.839 4.120 -0.005 0.000 0.247 609 V C 2.311 178.497 176.094 0.154 0.000 1.051 609 V CA 1.747 64.177 62.300 0.216 0.000 1.036 609 V CB -0.713 31.199 31.823 0.148 0.000 0.654 609 V HN 0.327 nan 8.190 nan 0.000 0.451 610 L N 0.905 122.220 121.223 0.154 0.000 1.989 610 L HA -0.079 4.258 4.340 -0.005 0.000 0.211 610 L C -0.072 176.868 176.870 0.118 0.000 1.071 610 L CA 2.553 57.464 54.840 0.118 0.000 0.749 610 L CB -1.821 40.299 42.059 0.102 0.000 0.890 610 L HN 0.250 nan 8.230 nan 0.000 0.431 611 P HA -0.163 nan 4.420 nan 0.000 0.215 611 P C 1.972 179.320 177.300 0.080 0.000 1.157 611 P CA 1.203 64.394 63.100 0.153 0.000 0.863 611 P CB -0.135 31.746 31.700 0.302 0.000 0.787 612 L N -0.875 120.361 121.223 0.022 0.000 2.042 612 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 612 L C 2.114 178.969 176.870 -0.024 0.000 1.076 612 L CA 1.834 56.566 54.840 -0.180 0.000 0.749 612 L CB -1.300 40.528 42.059 -0.385 0.000 0.893 612 L HN -0.111 nan 8.230 nan 0.000 0.432 613 L N -1.031 120.215 121.223 0.038 0.000 2.093 613 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 613 L C 2.495 179.409 176.870 0.073 0.000 1.085 613 L CA 0.981 55.871 54.840 0.083 0.000 0.755 613 L CB -0.494 41.634 42.059 0.115 0.000 0.904 613 L HN 0.261 nan 8.230 nan 0.000 0.435 614 E N -0.582 119.659 120.200 0.069 0.000 2.077 614 E HA -0.243 4.104 4.350 -0.005 0.000 0.193 614 E C 1.878 178.510 176.600 0.054 0.000 0.989 614 E CA 1.176 57.608 56.400 0.053 0.000 0.800 614 E CB -0.247 29.486 29.700 0.056 0.000 0.746 614 E HN 0.387 nan 8.360 nan 0.000 0.452 615 Y N 0.711 120.975 120.300 -0.061 0.000 2.114 615 Y HA -0.142 4.405 4.550 -0.005 0.000 0.284 615 Y C 1.701 177.568 175.900 -0.055 0.000 1.143 615 Y CA 1.542 59.589 58.100 -0.089 0.000 1.135 615 Y CB -0.307 38.049 38.460 -0.173 0.000 0.980 615 Y HN -0.014 nan 8.280 nan 0.000 0.499 616 L N 0.075 121.255 121.223 -0.073 0.000 2.349 616 L HA -0.213 4.124 4.340 -0.005 0.000 0.220 616 L C 1.865 178.721 176.870 -0.025 0.000 1.130 616 L CA 1.221 56.035 54.840 -0.043 0.000 0.791 616 L CB -0.549 41.633 42.059 0.204 0.000 0.918 616 L HN 0.316 nan 8.230 nan 0.000 0.444 617 D N -0.317 120.056 120.400 -0.045 0.000 2.120 617 D HA -0.189 4.448 4.640 -0.005 0.000 0.202 617 D C 2.097 178.341 176.300 -0.093 0.000 0.972 617 D CA 0.943 54.916 54.000 -0.046 0.000 0.837 617 D CB 0.029 40.812 40.800 -0.028 0.000 0.989 617 D HN 0.373 nan 8.370 nan 0.000 0.469 618 Q N 1.061 120.779 119.800 -0.136 0.000 2.135 618 Q HA -0.133 4.204 4.340 -0.005 0.000 0.204 618 Q C 1.903 177.784 176.000 -0.199 0.000 0.981 618 Q CA 1.398 57.109 55.803 -0.153 0.000 0.856 618 Q CB 0.219 28.867 28.738 -0.150 0.000 0.902 618 Q HN 0.225 nan 8.270 nan 0.000 0.425 619 V N -2.484 117.241 119.914 -0.316 0.000 3.646 619 V HA 0.127 4.244 4.120 -0.005 0.000 0.277 619 V C -0.048 175.977 176.094 -0.115 0.000 1.274 619 V CA 0.011 62.150 62.300 -0.269 0.000 1.164 619 V CB -0.092 31.460 31.823 -0.451 0.000 0.926 619 V HN 0.218 nan 8.190 nan 0.000 0.442 620 K N -0.933 119.419 120.400 -0.081 0.000 3.117 620 K HA -0.273 4.044 4.320 -0.005 0.000 0.269 620 K C 0.279 176.895 176.600 0.027 0.000 1.098 620 K CA 1.242 57.508 56.287 -0.035 0.000 0.785 620 K CB -2.505 29.972 32.500 -0.038 0.000 1.242 620 K HN 0.666 nan 8.250 nan 0.000 0.491 621 F N 1.304 121.191 119.950 -0.105 0.000 2.317 621 F HA 0.026 4.550 4.527 -0.005 0.000 0.290 621 F C 1.134 176.916 175.800 -0.029 0.000 1.075 621 F CA 1.409 59.369 58.000 -0.066 0.000 1.380 621 F CB 0.455 39.409 39.000 -0.076 0.000 1.093 621 F HN 0.058 nan 8.300 nan 0.000 0.524 622 T N -0.228 114.278 114.554 -0.080 0.000 2.848 622 T HA 0.498 4.845 4.350 -0.005 0.000 0.285 622 T C -0.705 173.944 174.700 -0.085 0.000 0.995 622 T CA -0.769 61.249 62.100 -0.136 0.000 0.970 622 T CB 2.262 71.158 68.868 0.048 0.000 0.976 622 T HN 0.253 nan 8.240 nan 0.000 0.441 623 R N 1.374 121.798 120.500 -0.126 0.000 2.532 623 R HA 0.497 4.834 4.340 -0.005 0.000 0.295 623 R C -0.144 176.076 176.300 -0.133 0.000 0.968 623 R CA -1.026 55.009 56.100 -0.108 0.000 0.916 623 R CB 1.233 31.471 30.300 -0.103 0.000 1.124 623 R HN 0.702 nan 8.270 nan 0.000 0.463 624 R N 3.739 124.176 120.500 -0.106 0.000 2.608 624 R HA 0.168 4.505 4.340 -0.005 0.000 0.277 624 R C -1.031 175.204 176.300 -0.109 0.000 1.341 624 R CA -0.172 55.858 56.100 -0.116 0.000 1.199 624 R CB 0.285 30.538 30.300 -0.078 0.000 1.156 624 R HN 0.300 nan 8.270 nan 0.000 0.558 625 V N 5.187 125.021 119.914 -0.134 0.000 2.222 625 V HA 0.400 4.517 4.120 -0.005 0.000 0.253 625 V C 0.955 176.985 176.094 -0.106 0.000 1.210 625 V CA 0.624 62.858 62.300 -0.110 0.000 1.079 625 V CB -0.003 31.751 31.823 -0.114 0.000 1.265 625 V HN 1.079 nan 8.190 nan 0.000 0.494 626 G N 4.283 113.033 108.800 -0.084 0.000 2.451 626 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.208 626 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.208 626 G C 0.316 175.174 174.900 -0.070 0.000 1.248 626 G CA 0.019 45.077 45.100 -0.071 0.000 0.989 626 G HN 0.643 nan 8.290 nan 0.000 0.559 627 D N 0.902 121.265 120.400 -0.061 0.000 2.336 627 D HA 0.127 4.764 4.640 -0.005 0.000 0.229 627 D C 0.639 176.897 176.300 -0.069 0.000 1.061 627 D CA 0.797 54.767 54.000 -0.049 0.000 0.875 627 D CB 0.152 40.933 40.800 -0.031 0.000 0.904 627 D HN 0.591 nan 8.370 nan 0.000 0.525 628 K N -0.181 120.149 120.400 -0.118 0.000 2.444 628 K HA 0.484 4.801 4.320 -0.005 0.000 0.252 628 K C -0.150 176.260 176.600 -0.317 0.000 0.993 628 K CA -0.956 55.209 56.287 -0.204 0.000 0.847 628 K CB 2.234 34.610 32.500 -0.207 0.000 1.340 628 K HN -0.186 nan 8.250 nan 0.000 0.446 629 R N 0.487 120.627 120.500 -0.599 0.000 2.674 629 R HA 0.604 4.941 4.340 -0.005 0.000 0.266 629 R C -0.793 174.999 176.300 -0.847 0.000 1.016 629 R CA -0.915 54.791 56.100 -0.656 0.000 1.062 629 R CB 1.399 31.344 30.300 -0.591 0.000 1.142 629 R HN 0.306 nan 8.270 nan 0.000 0.517 630 V N 1.425 121.056 119.914 -0.472 0.000 2.567 630 V HA 0.126 4.243 4.120 -0.005 0.000 0.298 630 V C -0.027 175.945 176.094 -0.202 0.000 1.047 630 V CA -1.006 61.107 62.300 -0.311 0.000 0.880 630 V CB 2.079 33.775 31.823 -0.211 0.000 1.009 630 V HN 0.454 nan 8.190 nan 0.000 0.429 631 V N 5.905 125.746 119.914 -0.122 0.000 2.450 631 V HA -0.035 4.082 4.120 -0.005 0.000 0.264 631 V C 0.780 176.713 176.094 -0.268 0.000 0.996 631 V CA 0.245 62.372 62.300 -0.288 0.000 1.138 631 V CB 0.681 32.339 31.823 -0.274 0.000 1.051 631 V HN 0.786 nan 8.190 nan 0.000 0.470 632 V N 3.322 123.073 119.914 -0.272 0.000 2.475 632 V HA 0.253 4.370 4.120 -0.005 0.000 0.292 632 V C 1.452 177.453 176.094 -0.155 0.000 1.003 632 V CA 0.424 62.620 62.300 -0.174 0.000 1.120 632 V CB 0.393 32.136 31.823 -0.135 0.000 0.937 632 V HN 0.782 nan 8.190 nan 0.000 0.476 633 G N 4.758 113.498 108.800 -0.099 0.000 3.028 633 G HA2 0.063 4.020 3.960 -0.005 0.000 0.205 633 G HA3 0.063 4.020 3.960 -0.005 0.000 0.205 633 G C 0.636 175.516 174.900 -0.035 0.000 1.182 633 G CA 0.196 45.259 45.100 -0.061 0.000 0.860 633 G HN 1.684 nan 8.290 nan 0.000 0.507 634 N N 0.000 118.675 118.700 -0.041 0.000 1.763 634 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 634 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 634 N CB 0.000 38.494 38.487 0.012 0.000 1.341 634 N HN 0.000 nan 8.380 nan 0.000 0.667