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 2wrk_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.051 176.300 -0.415 0.000 2.045 5 D CA 0.000 53.943 54.000 -0.095 0.000 0.868 5 D CB 0.000 40.753 40.800 -0.078 0.000 0.688 6 F N 1.735 121.694 119.950 0.014 0.000 2.022 6 F HA 0.403 4.930 4.527 -0.000 0.000 0.211 6 F C 1.894 177.701 175.800 0.011 0.000 1.278 6 F CA -0.295 57.712 58.000 0.012 0.000 1.261 6 F CB -0.204 38.805 39.000 0.015 0.000 1.929 6 F HN 0.508 nan 8.300 nan 0.000 0.136 7 E N 0.081 120.444 120.200 0.272 0.000 2.406 7 E HA 0.123 4.473 4.350 -0.000 0.000 0.204 7 E C -0.663 175.999 176.600 0.103 0.000 0.820 7 E CA 0.445 56.926 56.400 0.136 0.000 1.136 7 E CB 0.466 30.230 29.700 0.106 0.000 1.129 7 E HN 0.297 nan 8.360 nan 0.000 0.530 8 E N 0.893 121.152 120.200 0.099 0.000 5.191 8 E HA -0.242 4.108 4.350 -0.000 0.000 0.242 8 E C -1.227 175.400 176.600 0.044 0.000 1.756 8 E CA 0.522 56.960 56.400 0.062 0.000 1.170 8 E CB -0.362 29.383 29.700 0.075 0.000 0.962 8 E HN 0.155 nan 8.360 nan 0.000 0.326 9 K N 5.019 125.438 120.400 0.031 0.000 2.376 9 K HA 0.386 4.706 4.320 -0.000 0.000 0.257 9 K C -0.360 176.254 176.600 0.023 0.000 0.939 9 K CA -0.789 55.513 56.287 0.024 0.000 0.809 9 K CB 1.214 33.725 32.500 0.019 0.000 1.121 9 K HN 0.454 nan 8.250 nan 0.000 0.425 10 M N 7.558 127.173 119.600 0.024 0.000 2.113 10 M HA 0.213 4.693 4.480 -0.000 0.000 0.352 10 M C -0.101 176.214 176.300 0.025 0.000 1.170 10 M CA -0.295 55.023 55.300 0.029 0.000 1.053 10 M CB 0.731 33.350 32.600 0.031 0.000 1.601 10 M HN 0.755 nan 8.290 nan 0.000 0.459 11 I N 4.083 124.668 120.570 0.026 0.000 2.951 11 I HA -0.064 4.106 4.170 -0.000 0.000 0.203 11 I C 0.767 176.903 176.117 0.031 0.000 1.047 11 I CA 0.160 61.471 61.300 0.018 0.000 1.399 11 I CB -0.298 37.703 38.000 0.002 0.000 1.246 11 I HN 0.576 nan 8.210 nan 0.000 0.411 12 L N 0.149 121.398 121.223 0.044 0.000 2.335 12 L HA 0.672 5.012 4.340 -0.000 0.000 0.268 12 L C -0.661 176.268 176.870 0.099 0.000 1.016 12 L CA -1.022 53.855 54.840 0.060 0.000 0.805 12 L CB 1.035 43.123 42.059 0.048 0.000 1.311 12 L HN 0.244 nan 8.230 nan 0.000 0.456 13 I N 0.531 121.164 120.570 0.104 0.000 2.692 13 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 13 I C -0.651 175.555 176.117 0.149 0.000 1.200 13 I CA -0.608 60.774 61.300 0.136 0.000 1.036 13 I CB 2.495 40.562 38.000 0.112 0.000 1.258 13 I HN 0.873 nan 8.210 nan 0.000 0.421 14 R N 4.238 124.848 120.500 0.184 0.000 2.774 14 R HA 0.671 5.011 4.340 -0.000 0.000 0.272 14 R C -1.289 175.096 176.300 0.143 0.000 1.000 14 R CA -1.098 55.093 56.100 0.151 0.000 0.906 14 R CB 2.302 32.677 30.300 0.125 0.000 1.227 14 R HN 0.546 nan 8.270 nan 0.000 0.468 15 R N 2.082 122.612 120.500 0.049 0.000 2.358 15 R HA 0.197 4.537 4.340 -0.000 0.000 0.309 15 R C -0.635 175.612 176.300 -0.088 0.000 1.026 15 R CA -0.237 55.756 56.100 -0.177 0.000 0.909 15 R CB 1.374 31.489 30.300 -0.309 0.000 1.153 15 R HN 0.937 nan 8.270 nan 0.000 0.515 16 T N 0.523 115.024 114.554 -0.088 0.000 2.732 16 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 16 T C 0.042 174.690 174.700 -0.087 0.000 0.993 16 T CA -0.418 61.655 62.100 -0.044 0.000 0.966 16 T CB 1.576 70.431 68.868 -0.020 0.000 1.047 16 T HN 0.579 nan 8.240 nan 0.000 0.527 17 A N 0.932 123.669 122.820 -0.138 0.000 2.589 17 A HA 0.696 5.016 4.320 -0.000 0.000 0.296 17 A C -0.431 177.014 177.584 -0.231 0.000 1.062 17 A CA -1.227 50.628 52.037 -0.304 0.000 0.686 17 A CB 1.381 20.050 19.000 -0.551 0.000 1.282 17 A HN 1.213 nan 8.150 nan 0.000 0.404 18 R N 1.660 122.011 120.500 -0.248 0.000 2.892 18 R HA 0.870 5.210 4.340 -0.000 0.000 0.265 18 R C -1.062 175.129 176.300 -0.181 0.000 1.025 18 R CA -0.837 55.165 56.100 -0.163 0.000 0.982 18 R CB 1.186 31.421 30.300 -0.108 0.000 1.185 18 R HN 0.544 nan 8.270 nan 0.000 0.484 19 M N 1.596 121.122 119.600 -0.122 0.000 2.537 19 M HA 0.349 4.829 4.480 -0.000 0.000 0.324 19 M C -0.670 175.586 176.300 -0.074 0.000 1.187 19 M CA -0.425 54.812 55.300 -0.105 0.000 0.993 19 M CB 1.601 34.153 32.600 -0.080 0.000 1.666 19 M HN 0.729 nan 8.290 nan 0.000 0.461 20 Q N 1.624 121.386 119.800 -0.063 0.000 2.364 20 Q HA 0.466 4.806 4.340 -0.000 0.000 0.251 20 Q C -1.488 174.493 176.000 -0.032 0.000 0.927 20 Q CA -0.355 55.423 55.803 -0.041 0.000 0.924 20 Q CB 2.024 30.740 28.738 -0.037 0.000 1.419 20 Q HN 0.916 nan 8.270 nan 0.000 0.427 21 A N 1.713 124.519 122.820 -0.023 0.000 2.610 21 A HA 0.276 4.596 4.320 -0.000 0.000 0.250 21 A C 1.257 178.833 177.584 -0.013 0.000 0.978 21 A CA 1.937 53.964 52.037 -0.016 0.000 0.827 21 A CB -0.791 18.203 19.000 -0.011 0.000 0.867 21 A HN 1.762 nan 8.150 nan 0.000 0.495 22 G N 0.890 109.684 108.800 -0.010 0.000 2.253 22 G HA2 0.423 4.383 3.960 -0.000 0.000 0.209 22 G HA3 0.423 4.383 3.960 -0.000 0.000 0.209 22 G C 1.306 176.205 174.900 -0.002 0.000 0.997 22 G CA 0.685 45.783 45.100 -0.003 0.000 0.640 22 G HN 3.133 nan 8.290 nan 0.000 0.496 23 G N -0.427 108.362 108.800 -0.018 0.000 2.302 23 G HA2 0.524 4.484 3.960 -0.000 0.000 0.276 23 G HA3 0.524 4.484 3.960 -0.000 0.000 0.276 23 G C -0.568 174.287 174.900 -0.075 0.000 1.316 23 G CA 0.320 45.405 45.100 -0.025 0.000 0.988 23 G HN 1.288 nan 8.290 nan 0.000 0.479 24 R N -0.374 120.051 120.500 -0.125 0.000 2.604 24 R HA 0.837 5.177 4.340 -0.000 0.000 0.287 24 R C -0.428 175.649 176.300 -0.371 0.000 0.970 24 R CA -0.880 55.036 56.100 -0.308 0.000 0.946 24 R CB 2.100 32.112 30.300 -0.481 0.000 1.127 24 R HN 0.587 nan 8.270 nan 0.000 0.473 25 R N 2.350 122.616 120.500 -0.390 0.000 2.393 25 R HA 0.334 4.674 4.340 -0.000 0.000 0.315 25 R C -0.970 175.121 176.300 -0.347 0.000 0.952 25 R CA -0.433 55.542 56.100 -0.209 0.000 0.842 25 R CB 0.837 31.089 30.300 -0.080 0.000 1.163 25 R HN 0.514 nan 8.270 nan 0.000 0.450 26 F N 2.191 122.100 119.950 -0.070 0.000 2.181 26 F HA 0.578 5.105 4.527 -0.000 0.000 0.285 26 F C 0.647 176.345 175.800 -0.170 0.000 1.134 26 F CA -0.326 57.577 58.000 -0.161 0.000 1.139 26 F CB 0.488 39.336 39.000 -0.254 0.000 1.614 26 F HN 0.372 nan 8.300 nan 0.000 0.519 27 R N -0.457 119.970 120.500 -0.122 0.000 3.197 27 R HA 0.377 4.717 4.340 -0.000 0.000 0.261 27 R C -2.464 173.626 176.300 -0.351 0.000 1.015 27 R CA -0.606 55.431 56.100 -0.105 0.000 0.949 27 R CB 0.568 30.856 30.300 -0.020 0.000 1.256 27 R HN 0.424 nan 8.270 nan 0.000 0.514 28 F N 0.491 120.469 119.950 0.047 0.000 2.556 28 F HA 0.809 5.336 4.527 -0.000 0.000 0.327 28 F C 0.740 176.511 175.800 -0.047 0.000 1.059 28 F CA -0.535 57.478 58.000 0.021 0.000 0.953 28 F CB 2.679 41.687 39.000 0.012 0.000 1.227 28 F HN 0.589 nan 8.300 nan 0.000 0.478 29 G N 0.204 109.082 108.800 0.130 0.000 2.719 29 G HA2 0.694 4.654 3.960 -0.000 0.000 0.298 29 G HA3 0.694 4.654 3.960 -0.000 0.000 0.298 29 G C -2.063 172.810 174.900 -0.044 0.000 1.433 29 G CA -0.864 44.147 45.100 -0.149 0.000 1.034 29 G HN 0.853 nan 8.290 nan 0.000 0.517 30 A N 2.460 125.173 122.820 -0.179 0.000 2.371 30 A HA 0.762 5.082 4.320 -0.000 0.000 0.311 30 A C -0.850 176.816 177.584 0.137 0.000 1.068 30 A CA -0.669 51.391 52.037 0.038 0.000 0.744 30 A CB 1.778 20.796 19.000 0.028 0.000 1.239 30 A HN 0.882 nan 8.150 nan 0.000 0.435 31 L N 4.384 125.783 121.223 0.293 0.000 2.297 31 L HA 0.506 4.846 4.340 -0.000 0.000 0.277 31 L C -1.281 175.669 176.870 0.133 0.000 1.040 31 L CA -0.212 54.820 54.840 0.321 0.000 0.867 31 L CB 0.540 42.716 42.059 0.195 0.000 1.244 31 L HN 0.473 nan 8.230 nan 0.000 0.433 32 V N 5.325 125.309 119.914 0.116 0.000 2.483 32 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 32 V C 0.403 176.524 176.094 0.046 0.000 1.035 32 V CA -0.599 61.742 62.300 0.069 0.000 0.896 32 V CB 2.165 34.029 31.823 0.070 0.000 0.986 32 V HN 0.436 nan 8.190 nan 0.000 0.447 33 V N 4.636 124.562 119.914 0.021 0.000 2.966 33 V HA 0.714 4.834 4.120 -0.000 0.000 0.317 33 V C -0.228 175.860 176.094 -0.010 0.000 1.070 33 V CA -0.501 61.797 62.300 -0.003 0.000 1.008 33 V CB 2.058 33.875 31.823 -0.010 0.000 1.070 33 V HN 0.624 nan 8.190 nan 0.000 0.457 34 V N 1.040 120.926 119.914 -0.047 0.000 2.882 34 V HA 0.909 5.029 4.120 -0.000 0.000 0.295 34 V C -0.252 175.761 176.094 -0.134 0.000 1.273 34 V CA 0.699 62.958 62.300 -0.068 0.000 0.949 34 V CB 1.734 33.495 31.823 -0.104 0.000 1.071 34 V HN 1.219 nan 8.190 nan 0.000 0.432 35 G N 3.809 112.586 108.800 -0.039 0.000 2.606 35 G HA2 0.556 4.516 3.960 -0.000 0.000 0.300 35 G HA3 0.556 4.516 3.960 -0.000 0.000 0.300 35 G C -0.669 174.359 174.900 0.213 0.000 1.360 35 G CA 0.345 45.446 45.100 0.001 0.000 0.783 35 G HN 0.912 nan 8.290 nan 0.000 0.484 36 D N -2.723 117.817 120.400 0.233 0.000 2.473 36 D HA 0.155 4.795 4.640 -0.000 0.000 0.242 36 D C 1.105 177.469 176.300 0.106 0.000 1.106 36 D CA -0.033 54.096 54.000 0.214 0.000 0.854 36 D CB 0.398 41.352 40.800 0.257 0.000 1.192 36 D HN 0.562 nan 8.370 nan 0.000 0.503 37 R N -1.172 119.377 120.500 0.082 0.000 3.643 37 R HA -0.105 4.235 4.340 -0.000 0.000 0.466 37 R C -0.002 176.322 176.300 0.041 0.000 0.985 37 R CA 0.627 56.756 56.100 0.048 0.000 1.148 37 R CB -1.864 28.459 30.300 0.039 0.000 1.841 37 R HN 0.137 nan 8.270 nan 0.000 0.510 38 Q N -0.211 119.621 119.800 0.053 0.000 2.135 38 Q HA 0.259 4.599 4.340 -0.000 0.000 0.222 38 Q C 0.813 176.837 176.000 0.040 0.000 0.808 38 Q CA 0.963 56.790 55.803 0.040 0.000 1.049 38 Q CB 1.835 30.597 28.738 0.040 0.000 1.168 38 Q HN 0.531 nan 8.270 nan 0.000 0.483 39 G N 1.424 110.248 108.800 0.041 0.000 2.181 39 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.152 39 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.152 39 G C -0.202 174.721 174.900 0.038 0.000 1.026 39 G CA -0.613 44.505 45.100 0.030 0.000 0.699 39 G HN 0.121 nan 8.290 nan 0.000 0.497 40 R N -0.254 120.277 120.500 0.052 0.000 2.631 40 R HA 0.521 4.861 4.340 -0.000 0.000 0.289 40 R C -0.251 176.031 176.300 -0.029 0.000 1.303 40 R CA -0.467 55.656 56.100 0.038 0.000 0.989 40 R CB 2.168 32.547 30.300 0.132 0.000 1.208 40 R HN 0.474 nan 8.270 nan 0.000 0.461 41 V N -0.654 119.220 119.914 -0.066 0.000 2.864 41 V HA 0.993 5.113 4.120 -0.000 0.000 0.314 41 V C 0.238 176.253 176.094 -0.130 0.000 1.073 41 V CA -0.993 61.247 62.300 -0.101 0.000 0.956 41 V CB 2.097 33.887 31.823 -0.056 0.000 1.023 41 V HN 0.720 nan 8.190 nan 0.000 0.435 42 G N 1.491 110.202 108.800 -0.149 0.000 2.667 42 G HA2 0.670 4.630 3.960 -0.000 0.000 0.298 42 G HA3 0.670 4.630 3.960 -0.000 0.000 0.298 42 G C -2.125 172.737 174.900 -0.064 0.000 1.377 42 G CA -0.742 44.285 45.100 -0.121 0.000 0.964 42 G HN 0.902 nan 8.290 nan 0.000 0.493 43 L N 1.447 122.662 121.223 -0.014 0.000 2.381 43 L HA 0.877 5.217 4.340 -0.000 0.000 0.274 43 L C 0.167 177.092 176.870 0.091 0.000 0.988 43 L CA -0.477 54.381 54.840 0.030 0.000 0.824 43 L CB 1.757 43.838 42.059 0.037 0.000 1.263 43 L HN 0.810 nan 8.230 nan 0.000 0.410 44 G N 3.307 112.174 108.800 0.112 0.000 2.524 44 G HA2 0.582 4.542 3.960 -0.000 0.000 0.310 44 G HA3 0.582 4.542 3.960 -0.000 0.000 0.310 44 G C -2.090 172.949 174.900 0.232 0.000 1.279 44 G CA -0.412 44.795 45.100 0.180 0.000 0.974 44 G HN 0.429 nan 8.290 nan 0.000 0.484 45 F N 1.977 121.937 119.950 0.017 0.000 2.553 45 F HA 0.709 5.236 4.527 -0.000 0.000 0.335 45 F C 0.173 175.938 175.800 -0.058 0.000 1.148 45 F CA -1.017 56.976 58.000 -0.011 0.000 0.963 45 F CB 1.777 40.771 39.000 -0.010 0.000 1.217 45 F HN 0.670 nan 8.300 nan 0.000 0.441 46 G N 4.374 112.906 108.800 -0.447 0.000 2.448 46 G HA2 0.631 4.591 3.960 -0.000 0.000 0.324 46 G HA3 0.631 4.591 3.960 -0.000 0.000 0.324 46 G C -1.728 172.878 174.900 -0.490 0.000 1.203 46 G CA -0.934 43.959 45.100 -0.344 0.000 0.954 46 G HN 0.499 nan 8.290 nan 0.000 0.480 47 K N -0.040 120.185 120.400 -0.292 0.000 2.397 47 K HA 0.775 5.095 4.320 -0.000 0.000 0.253 47 K C -0.410 176.181 176.600 -0.015 0.000 0.932 47 K CA -0.306 55.874 56.287 -0.179 0.000 0.795 47 K CB 2.457 34.855 32.500 -0.170 0.000 1.159 47 K HN 0.808 nan 8.250 nan 0.000 0.424 48 A N 2.775 125.629 122.820 0.058 0.000 2.606 48 A HA 0.568 4.888 4.320 -0.000 0.000 0.293 48 A C -2.458 175.235 177.584 0.181 0.000 1.082 48 A CA -1.466 50.628 52.037 0.095 0.000 0.685 48 A CB 1.031 20.074 19.000 0.072 0.000 1.284 48 A HN 0.470 nan 8.150 nan 0.000 0.408 49 P HA -0.014 nan 4.420 nan 0.000 0.226 49 P C -0.019 177.448 177.300 0.277 0.000 1.146 49 P CA 1.559 64.788 63.100 0.214 0.000 0.773 49 P CB 0.373 32.150 31.700 0.129 0.000 0.772 50 E N -2.058 118.227 120.200 0.143 0.000 2.308 50 E HA 0.181 4.531 4.350 -0.000 0.000 0.275 50 E C 0.761 177.216 176.600 -0.242 0.000 0.890 50 E CA -0.605 55.738 56.400 -0.094 0.000 0.754 50 E CB 1.037 30.691 29.700 -0.077 0.000 1.207 50 E HN -0.364 nan 8.360 nan 0.000 0.426 51 V N 4.994 124.518 119.914 -0.650 0.000 2.231 51 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 51 V C -1.118 174.860 176.094 -0.194 0.000 1.054 51 V CA 2.229 64.263 62.300 -0.444 0.000 1.015 51 V CB -1.514 29.988 31.823 -0.535 0.000 0.638 51 V HN 0.658 nan 8.190 nan 0.000 0.444 52 P HA -0.204 nan 4.420 nan 0.000 0.217 52 P C 1.968 179.234 177.300 -0.057 0.000 1.162 52 P CA 1.769 64.811 63.100 -0.096 0.000 0.901 52 P CB -0.166 31.479 31.700 -0.092 0.000 0.793 53 L N -1.500 119.693 121.223 -0.050 0.000 1.994 53 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 53 L C 2.522 179.397 176.870 0.009 0.000 1.071 53 L CA 1.948 56.781 54.840 -0.011 0.000 0.745 53 L CB -1.676 40.386 42.059 0.005 0.000 0.892 53 L HN -0.027 nan 8.230 nan 0.000 0.431 54 A N 0.477 123.298 122.820 0.002 0.000 1.859 54 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 54 A C 2.306 179.896 177.584 0.010 0.000 1.198 54 A CA 2.293 54.336 52.037 0.011 0.000 0.629 54 A CB -1.095 17.917 19.000 0.020 0.000 0.830 54 A HN 0.230 nan 8.150 nan 0.000 0.446 55 V N 0.146 120.058 119.914 -0.003 0.000 2.568 55 V HA -0.270 3.850 4.120 -0.000 0.000 0.253 55 V C 2.663 178.776 176.094 0.032 0.000 1.072 55 V CA 2.183 64.490 62.300 0.012 0.000 1.084 55 V CB -0.857 30.964 31.823 -0.004 0.000 0.676 55 V HN 0.624 nan 8.190 nan 0.000 0.469 56 Q N 1.090 120.907 119.800 0.028 0.000 1.922 56 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 56 Q C 2.306 178.353 176.000 0.078 0.000 0.979 56 Q CA 1.739 57.565 55.803 0.038 0.000 0.841 56 Q CB -0.333 28.413 28.738 0.014 0.000 0.903 56 Q HN 0.609 nan 8.270 nan 0.000 0.431 57 K N 0.446 120.906 120.400 0.099 0.000 2.097 57 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 57 K C 2.072 178.829 176.600 0.262 0.000 1.052 57 K CA 1.817 58.208 56.287 0.173 0.000 0.932 57 K CB -0.473 32.193 32.500 0.277 0.000 0.716 57 K HN 0.295 nan 8.250 nan 0.000 0.455 58 A N 1.279 124.253 122.820 0.257 0.000 1.917 58 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 58 A C 2.503 180.206 177.584 0.199 0.000 1.182 58 A CA 2.189 54.385 52.037 0.264 0.000 0.633 58 A CB -1.413 17.660 19.000 0.122 0.000 0.819 58 A HN 0.504 nan 8.150 nan 0.000 0.448 59 G N -2.045 106.835 108.800 0.134 0.000 2.432 59 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 59 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 59 G C 1.505 176.477 174.900 0.120 0.000 1.135 59 G CA 1.327 46.490 45.100 0.104 0.000 0.767 59 G HN 0.623 nan 8.290 nan 0.000 0.550 60 Y N 0.711 120.977 120.300 -0.056 0.000 2.184 60 Y HA 0.008 4.558 4.550 -0.000 0.000 0.290 60 Y C 2.378 178.178 175.900 -0.168 0.000 1.129 60 Y CA 0.537 58.543 58.100 -0.158 0.000 1.144 60 Y CB -0.560 37.721 38.460 -0.298 0.000 0.995 60 Y HN 0.266 nan 8.280 nan 0.000 0.513 61 Y N 0.234 120.382 120.300 -0.254 0.000 2.352 61 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 61 Y C 2.657 178.456 175.900 -0.168 0.000 1.136 61 Y CA 0.903 58.812 58.100 -0.318 0.000 1.227 61 Y CB -1.118 37.253 38.460 -0.148 0.000 0.991 61 Y HN 0.226 nan 8.280 nan 0.000 0.545 62 A N 1.064 123.915 122.820 0.052 0.000 1.842 62 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 62 A C 2.275 179.814 177.584 -0.075 0.000 1.206 62 A CA 2.208 54.248 52.037 0.005 0.000 0.630 62 A CB -0.817 18.188 19.000 0.008 0.000 0.839 62 A HN 0.427 nan 8.150 nan 0.000 0.447 63 R N -0.917 119.535 120.500 -0.079 0.000 2.139 63 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 63 R C 2.465 178.722 176.300 -0.071 0.000 1.145 63 R CA 1.634 57.673 56.100 -0.101 0.000 0.976 63 R CB -0.369 29.962 30.300 0.053 0.000 0.866 63 R HN 0.639 nan 8.270 nan 0.000 0.449 64 R N 1.517 121.958 120.500 -0.099 0.000 2.082 64 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 64 R C 0.558 176.823 176.300 -0.059 0.000 1.136 64 R CA 1.816 57.855 56.100 -0.102 0.000 0.935 64 R CB -0.221 29.945 30.300 -0.223 0.000 0.842 64 R HN 0.098 nan 8.270 nan 0.000 0.430 65 N N 0.703 119.374 118.700 -0.050 0.000 2.521 65 N HA 0.132 4.872 4.740 -0.000 0.000 0.236 65 N C -0.975 174.503 175.510 -0.053 0.000 1.067 65 N CA -0.041 52.987 53.050 -0.036 0.000 0.939 65 N CB 0.476 38.954 38.487 -0.015 0.000 1.201 65 N HN 0.142 nan 8.380 nan 0.000 0.511 66 M N 1.777 121.343 119.600 -0.058 0.000 2.775 66 M HA 0.540 5.020 4.480 -0.000 0.000 0.296 66 M C -1.210 175.061 176.300 -0.049 0.000 1.248 66 M CA -1.316 53.938 55.300 -0.076 0.000 0.800 66 M CB 2.143 34.673 32.600 -0.117 0.000 1.765 66 M HN 0.195 nan 8.290 nan 0.000 0.472 67 V N 1.318 121.203 119.914 -0.048 0.000 2.817 67 V HA 0.346 4.466 4.120 -0.000 0.000 0.303 67 V C -1.346 174.738 176.094 -0.017 0.000 1.151 67 V CA -0.567 61.715 62.300 -0.029 0.000 0.929 67 V CB 2.244 34.048 31.823 -0.032 0.000 1.030 67 V HN 0.906 nan 8.190 nan 0.000 0.427 68 E N 5.312 125.509 120.200 -0.005 0.000 2.392 68 E HA 0.518 4.868 4.350 -0.000 0.000 0.264 68 E C -1.008 175.589 176.600 -0.005 0.000 1.024 68 E CA -0.425 55.977 56.400 0.004 0.000 0.903 68 E CB 1.514 31.218 29.700 0.008 0.000 0.963 68 E HN 0.499 nan 8.360 nan 0.000 0.432 69 V N 4.543 124.455 119.914 -0.003 0.000 2.482 69 V HA 0.254 4.374 4.120 -0.000 0.000 0.295 69 V C -2.023 174.063 176.094 -0.014 0.000 1.026 69 V CA -1.691 60.601 62.300 -0.014 0.000 0.856 69 V CB 1.752 33.565 31.823 -0.017 0.000 1.001 69 V HN 0.800 nan 8.190 nan 0.000 0.424 70 P HA 0.097 nan 4.420 nan 0.000 0.235 70 P C 0.266 177.550 177.300 -0.026 0.000 1.670 70 P CA 0.067 63.154 63.100 -0.021 0.000 1.017 70 P CB 0.057 31.741 31.700 -0.027 0.000 1.945 71 L N 0.582 121.795 121.223 -0.017 0.000 2.456 71 L HA 0.018 4.358 4.340 -0.000 0.000 0.266 71 L C 1.122 177.984 176.870 -0.013 0.000 1.258 71 L CA 0.751 55.582 54.840 -0.016 0.000 0.823 71 L CB -0.188 41.867 42.059 -0.006 0.000 1.100 71 L HN 0.246 nan 8.230 nan 0.000 0.531 72 Q N 1.042 120.836 119.800 -0.010 0.000 3.793 72 Q HA 0.142 4.482 4.340 -0.000 0.000 0.167 72 Q C -1.029 174.969 176.000 -0.003 0.000 0.828 72 Q CA -0.193 55.606 55.803 -0.006 0.000 0.847 72 Q CB 0.253 28.986 28.738 -0.007 0.000 1.498 72 Q HN 0.718 nan 8.270 nan 0.000 0.471 73 N N 1.019 119.719 118.700 -0.001 0.000 2.815 73 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 73 N C 0.194 175.703 175.510 -0.001 0.000 1.110 73 N CA 0.432 53.483 53.050 0.001 0.000 0.699 73 N CB -0.728 37.760 38.487 0.002 0.000 1.040 73 N HN 0.920 nan 8.380 nan 0.000 0.555 74 G N -0.527 108.272 108.800 -0.002 0.000 2.225 74 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 74 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 74 G C -0.128 174.768 174.900 -0.006 0.000 1.060 74 G CA 0.919 46.018 45.100 -0.002 0.000 0.833 74 G HN 0.574 nan 8.290 nan 0.000 0.498 75 T N -0.856 113.691 114.554 -0.011 0.000 2.885 75 T HA 0.509 4.859 4.350 -0.000 0.000 0.322 75 T C 0.105 174.786 174.700 -0.031 0.000 1.387 75 T CA -0.066 62.023 62.100 -0.017 0.000 1.041 75 T CB 1.382 70.243 68.868 -0.011 0.000 1.287 75 T HN 1.091 nan 8.240 nan 0.000 0.491 76 I N 6.067 126.609 120.570 -0.047 0.000 2.752 76 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 76 I C -1.002 175.059 176.117 -0.093 0.000 1.188 76 I CA -1.747 59.500 61.300 -0.088 0.000 1.427 76 I CB 1.446 39.381 38.000 -0.108 0.000 1.365 76 I HN 0.535 nan 8.210 nan 0.000 0.585 77 P HA -0.195 nan 4.420 nan 0.000 0.213 77 P C -0.054 177.238 177.300 -0.013 0.000 1.170 77 P CA 1.906 64.963 63.100 -0.071 0.000 0.902 77 P CB 0.017 31.671 31.700 -0.077 0.000 0.789 78 H N -1.223 117.849 119.070 0.004 0.000 4.047 78 H HA 0.685 5.241 4.556 -0.000 0.000 0.380 78 H C -0.568 174.762 175.328 0.004 0.000 1.508 78 H CA -0.840 55.210 56.048 0.004 0.000 1.245 78 H CB -0.151 29.613 29.762 0.004 0.000 0.942 78 H HN -0.065 nan 8.280 nan 0.000 0.775 79 E N 0.221 120.688 120.200 0.444 0.000 2.314 79 E HA 0.561 4.911 4.350 -0.000 0.000 0.272 79 E C -0.891 175.884 176.600 0.291 0.000 0.884 79 E CA -0.812 55.728 56.400 0.235 0.000 0.753 79 E CB 2.619 32.390 29.700 0.117 0.000 1.213 79 E HN 0.781 nan 8.360 nan 0.000 0.432 80 I N -2.552 118.111 120.570 0.155 0.000 3.343 80 I HA 0.755 4.925 4.170 -0.000 0.000 0.315 80 I C -1.012 175.146 176.117 0.069 0.000 1.153 80 I CA -1.241 60.135 61.300 0.126 0.000 0.952 80 I CB 2.540 40.624 38.000 0.140 0.000 1.287 80 I HN 0.436 nan 8.210 nan 0.000 0.472 81 E N 0.983 121.219 120.200 0.059 0.000 2.291 81 E HA 0.645 4.995 4.350 -0.000 0.000 0.276 81 E C -1.787 174.841 176.600 0.048 0.000 0.896 81 E CA -0.625 55.802 56.400 0.045 0.000 0.774 81 E CB 3.186 32.908 29.700 0.036 0.000 1.227 81 E HN 0.434 nan 8.360 nan 0.000 0.413 82 V N 2.855 122.799 119.914 0.050 0.000 2.638 82 V HA 0.306 4.426 4.120 -0.000 0.000 0.306 82 V C -0.618 175.525 176.094 0.082 0.000 1.052 82 V CA -0.718 61.619 62.300 0.062 0.000 0.885 82 V CB 2.071 33.929 31.823 0.058 0.000 0.999 82 V HN 0.632 nan 8.190 nan 0.000 0.424 83 E N 3.170 123.425 120.200 0.092 0.000 2.204 83 E HA 0.552 4.902 4.350 -0.000 0.000 0.276 83 E C -1.641 175.074 176.600 0.191 0.000 0.974 83 E CA -0.579 55.884 56.400 0.105 0.000 0.815 83 E CB 2.418 32.151 29.700 0.055 0.000 1.119 83 E HN 0.497 nan 8.360 nan 0.000 0.393 84 F N 2.616 122.574 119.950 0.013 0.000 2.902 84 F HA 0.404 4.931 4.527 -0.000 0.000 0.368 84 F C 0.270 176.079 175.800 0.015 0.000 1.202 84 F CA 0.326 58.337 58.000 0.017 0.000 1.109 84 F CB 0.461 39.487 39.000 0.043 0.000 1.418 84 F HN 0.688 nan 8.300 nan 0.000 0.527 85 G N 3.558 112.129 108.800 -0.381 0.000 2.531 85 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.274 85 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.274 85 G C 0.736 175.557 174.900 -0.131 0.000 1.159 85 G CA 0.174 45.076 45.100 -0.330 0.000 0.969 85 G HN 1.555 nan 8.290 nan 0.000 0.554 86 A N -0.245 122.522 122.820 -0.088 0.000 2.275 86 A HA 0.637 4.957 4.320 -0.000 0.000 0.212 86 A C 1.260 178.844 177.584 -0.001 0.000 1.201 86 A CA 1.623 53.638 52.037 -0.038 0.000 0.843 86 A CB -0.102 18.877 19.000 -0.036 0.000 0.873 86 A HN 1.450 nan 8.150 nan 0.000 0.492 87 S N 0.501 116.219 115.700 0.028 0.000 2.499 87 S HA 0.475 4.945 4.470 -0.000 0.000 0.279 87 S C -0.225 174.423 174.600 0.081 0.000 1.219 87 S CA -0.479 57.761 58.200 0.067 0.000 1.062 87 S CB 1.274 64.547 63.200 0.121 0.000 0.978 87 S HN 0.465 nan 8.310 nan 0.000 0.489 88 K N 2.871 123.305 120.400 0.056 0.000 2.443 88 K HA 0.636 4.956 4.320 -0.000 0.000 0.252 88 K C -1.517 175.109 176.600 0.044 0.000 0.933 88 K CA -0.599 55.719 56.287 0.053 0.000 0.792 88 K CB 1.287 33.807 32.500 0.035 0.000 1.185 88 K HN 0.681 nan 8.250 nan 0.000 0.425 89 I N 4.016 124.614 120.570 0.046 0.000 2.569 89 I HA 0.455 4.625 4.170 -0.000 0.000 0.296 89 I C -1.459 174.675 176.117 0.029 0.000 1.028 89 I CA -1.039 60.280 61.300 0.032 0.000 1.082 89 I CB 1.989 40.006 38.000 0.027 0.000 1.264 89 I HN 0.381 nan 8.210 nan 0.000 0.429 90 V N 7.420 127.348 119.914 0.022 0.000 2.540 90 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 90 V C -0.585 175.520 176.094 0.018 0.000 1.035 90 V CA -0.678 61.635 62.300 0.023 0.000 0.873 90 V CB 1.756 33.591 31.823 0.021 0.000 0.992 90 V HN 0.438 nan 8.190 nan 0.000 0.428 91 L N 4.456 125.692 121.223 0.022 0.000 2.356 91 L HA 0.629 4.969 4.340 -0.000 0.000 0.277 91 L C -0.345 176.539 176.870 0.022 0.000 0.996 91 L CA -0.401 54.447 54.840 0.014 0.000 0.822 91 L CB 1.790 43.850 42.059 0.002 0.000 1.256 91 L HN 0.672 nan 8.230 nan 0.000 0.413 92 K N 5.884 126.294 120.400 0.015 0.000 2.640 92 K HA 0.403 4.723 4.320 -0.000 0.000 0.245 92 K C -2.499 174.108 176.600 0.012 0.000 0.962 92 K CA -1.561 54.738 56.287 0.021 0.000 0.896 92 K CB 2.234 34.746 32.500 0.020 0.000 1.147 92 K HN 0.249 nan 8.250 nan 0.000 0.445 93 P HA -0.086 nan 4.420 nan 0.000 0.264 93 P C -1.014 176.290 177.300 0.006 0.000 1.179 93 P CA 0.150 63.251 63.100 0.003 0.000 0.763 93 P CB 0.971 32.675 31.700 0.007 0.000 0.806 94 A N 2.545 125.366 122.820 0.002 0.000 2.384 94 A HA 0.709 5.029 4.320 -0.000 0.000 0.312 94 A C -0.225 177.361 177.584 0.004 0.000 1.113 94 A CA -0.692 51.348 52.037 0.004 0.000 0.779 94 A CB 1.404 20.405 19.000 0.002 0.000 1.307 94 A HN 0.596 nan 8.150 nan 0.000 0.436 95 A N 1.759 124.582 122.820 0.005 0.000 2.425 95 A HA 0.623 4.943 4.320 -0.000 0.000 0.249 95 A C -2.386 175.200 177.584 0.003 0.000 1.084 95 A CA -1.245 50.794 52.037 0.004 0.000 0.781 95 A CB -0.713 18.290 19.000 0.005 0.000 1.019 95 A HN 0.567 nan 8.150 nan 0.000 0.490 96 P HA 0.088 nan 4.420 nan 0.000 0.265 96 P C 0.853 178.155 177.300 0.003 0.000 1.167 96 P CA 2.355 65.457 63.100 0.003 0.000 0.760 96 P CB 0.288 31.989 31.700 0.003 0.000 0.783 97 G N 1.837 110.638 108.800 0.002 0.000 2.314 97 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.292 97 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.292 97 G C 0.659 175.560 174.900 0.002 0.000 1.059 97 G CA 0.450 45.552 45.100 0.002 0.000 0.982 97 G HN 0.514 nan 8.290 nan 0.000 0.505 98 T N -0.939 113.617 114.554 0.002 0.000 3.058 98 T HA 0.546 4.896 4.350 -0.000 0.000 0.247 98 T C 1.428 176.129 174.700 0.002 0.000 0.987 98 T CA 1.534 63.635 62.100 0.002 0.000 1.062 98 T CB 0.446 69.315 68.868 0.002 0.000 1.048 98 T HN 2.244 nan 8.240 nan 0.000 0.468 99 G N 1.447 110.248 108.800 0.002 0.000 2.662 99 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.686 99 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.686 99 G C -0.450 174.451 174.900 0.001 0.000 1.271 99 G CA -0.626 44.475 45.100 0.001 0.000 0.816 99 G HN 0.993 nan 8.290 nan 0.000 0.608 100 V N -0.179 119.735 119.914 0.000 0.000 2.408 100 V HA 0.715 4.835 4.120 -0.000 0.000 0.267 100 V C 0.789 176.883 176.094 -0.000 0.000 1.047 100 V CA -0.671 61.628 62.300 -0.001 0.000 0.937 100 V CB 1.137 32.959 31.823 -0.002 0.000 0.999 100 V HN 1.685 nan 8.190 nan 0.000 0.472 101 I N 3.331 123.901 120.570 -0.000 0.000 2.382 101 I HA 1.002 5.172 4.170 -0.000 0.000 0.285 101 I C -0.274 175.843 176.117 -0.000 0.000 1.007 101 I CA -0.655 60.645 61.300 0.000 0.000 1.142 101 I CB 0.473 38.474 38.000 0.001 0.000 1.289 101 I HN 1.093 nan 8.210 nan 0.000 0.453 102 A N 4.011 126.831 122.820 -0.001 0.000 2.483 102 A HA 0.788 5.108 4.320 -0.000 0.000 0.294 102 A C -0.103 177.479 177.584 -0.002 0.000 1.077 102 A CA -0.274 51.763 52.037 -0.002 0.000 0.633 102 A CB 0.325 19.323 19.000 -0.003 0.000 1.318 102 A HN 1.150 nan 8.150 nan 0.000 0.455 103 G N -1.297 107.501 108.800 -0.004 0.000 2.716 103 G HA2 0.550 4.510 3.960 -0.000 0.000 0.251 103 G HA3 0.550 4.510 3.960 -0.000 0.000 0.251 103 G C 1.155 176.051 174.900 -0.006 0.000 1.224 103 G CA 0.520 45.617 45.100 -0.005 0.000 0.891 103 G HN 1.935 nan 8.290 nan 0.000 0.561 104 A N -0.633 122.183 122.820 -0.006 0.000 1.969 104 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 104 A C 2.447 180.025 177.584 -0.011 0.000 1.169 104 A CA 1.747 53.781 52.037 -0.006 0.000 0.635 104 A CB -0.384 18.614 19.000 -0.003 0.000 0.810 104 A HN 0.459 nan 8.150 nan 0.000 0.445 105 V N 1.144 121.048 119.914 -0.017 0.000 2.231 105 V HA -0.107 4.013 4.120 -0.000 0.000 0.240 105 V C 0.004 176.081 176.094 -0.028 0.000 1.039 105 V CA 2.071 64.355 62.300 -0.028 0.000 0.998 105 V CB -1.513 30.285 31.823 -0.042 0.000 0.639 105 V HN 0.412 nan 8.190 nan 0.000 0.451 106 P HA -0.267 nan 4.420 nan 0.000 0.217 106 P C 1.637 178.927 177.300 -0.018 0.000 1.151 106 P CA 2.019 65.106 63.100 -0.023 0.000 0.849 106 P CB -0.159 31.532 31.700 -0.015 0.000 0.787 107 R N 0.729 121.221 120.500 -0.013 0.000 2.088 107 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 107 R C 2.396 178.690 176.300 -0.009 0.000 1.136 107 R CA 2.238 58.333 56.100 -0.009 0.000 0.926 107 R CB -1.354 28.943 30.300 -0.005 0.000 0.837 107 R HN 0.029 nan 8.270 nan 0.000 0.429 108 A N 1.344 124.158 122.820 -0.009 0.000 1.929 108 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 108 A C 2.296 179.874 177.584 -0.010 0.000 1.211 108 A CA 2.308 54.341 52.037 -0.007 0.000 0.657 108 A CB -0.861 18.133 19.000 -0.009 0.000 0.827 108 A HN 0.518 nan 8.150 nan 0.000 0.462 109 I N -0.746 119.813 120.570 -0.018 0.000 2.133 109 I HA -0.248 3.922 4.170 -0.000 0.000 0.238 109 I C 2.488 178.595 176.117 -0.017 0.000 1.074 109 I CA 1.344 62.631 61.300 -0.022 0.000 1.342 109 I CB -0.533 37.449 38.000 -0.030 0.000 1.053 109 I HN 0.314 nan 8.210 nan 0.000 0.404 110 L N 0.504 121.717 121.223 -0.015 0.000 2.013 110 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 110 L C 2.602 179.468 176.870 -0.006 0.000 1.073 110 L CA 1.641 56.473 54.840 -0.012 0.000 0.753 110 L CB -0.777 41.275 42.059 -0.012 0.000 0.890 110 L HN 0.306 nan 8.230 nan 0.000 0.432 111 E N 0.232 120.431 120.200 -0.003 0.000 2.049 111 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 111 E C 2.239 178.845 176.600 0.009 0.000 1.007 111 E CA 1.285 57.687 56.400 0.004 0.000 0.809 111 E CB -0.227 29.476 29.700 0.005 0.000 0.749 111 E HN 0.477 nan 8.360 nan 0.000 0.450 112 L N 0.206 121.435 121.223 0.009 0.000 2.456 112 L HA -0.065 4.275 4.340 -0.000 0.000 0.224 112 L C 2.293 179.173 176.870 0.017 0.000 1.148 112 L CA 0.352 55.203 54.840 0.018 0.000 0.825 112 L CB -0.324 41.743 42.059 0.013 0.000 0.937 112 L HN 0.138 nan 8.230 nan 0.000 0.450 113 A N -0.320 122.503 122.820 0.005 0.000 2.072 113 A HA 0.260 4.580 4.320 -0.000 0.000 0.216 113 A C 1.753 179.344 177.584 0.012 0.000 1.156 113 A CA 1.003 53.041 52.037 0.002 0.000 0.701 113 A CB -0.110 18.883 19.000 -0.011 0.000 0.816 113 A HN 0.476 nan 8.150 nan 0.000 0.458 114 G N -1.633 107.174 108.800 0.012 0.000 2.143 114 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.175 114 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.175 114 G C 0.035 174.938 174.900 0.005 0.000 1.004 114 G CA -0.102 45.006 45.100 0.013 0.000 0.671 114 G HN 0.744 nan 8.290 nan 0.000 0.512 115 V N 0.442 120.356 119.914 0.000 0.000 2.881 115 V HA 0.619 4.739 4.120 -0.000 0.000 0.303 115 V C 1.394 177.488 176.094 -0.001 0.000 1.070 115 V CA 0.876 63.173 62.300 -0.004 0.000 1.074 115 V CB 1.395 33.213 31.823 -0.009 0.000 1.012 115 V HN 0.318 nan 8.190 nan 0.000 0.482 116 T N 0.386 114.939 114.554 -0.002 0.000 3.138 116 T HA 0.165 4.515 4.350 -0.000 0.000 0.245 116 T C -0.069 174.630 174.700 -0.001 0.000 0.982 116 T CA 0.180 62.281 62.100 0.000 0.000 1.134 116 T CB 0.324 69.193 68.868 0.001 0.000 1.032 116 T HN 0.783 nan 8.240 nan 0.000 0.442 117 D N 0.845 121.244 120.400 -0.002 0.000 2.787 117 D HA 0.628 5.268 4.640 -0.000 0.000 0.246 117 D C -1.298 175.000 176.300 -0.003 0.000 1.150 117 D CA -0.369 53.631 54.000 -0.001 0.000 0.864 117 D CB 2.905 43.705 40.800 0.000 0.000 1.481 117 D HN 0.180 nan 8.370 nan 0.000 0.509 118 I N 1.068 121.636 120.570 -0.003 0.000 2.750 118 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 118 I C -2.072 174.045 176.117 -0.001 0.000 1.498 118 I CA -0.347 60.951 61.300 -0.004 0.000 1.078 118 I CB 1.307 39.302 38.000 -0.009 0.000 1.423 118 I HN 0.333 nan 8.210 nan 0.000 0.423 119 L N 6.942 128.166 121.223 0.002 0.000 2.305 119 L HA 0.720 5.060 4.340 -0.000 0.000 0.281 119 L C -0.093 176.779 176.870 0.005 0.000 1.085 119 L CA -0.294 54.549 54.840 0.004 0.000 0.813 119 L CB 1.199 43.262 42.059 0.006 0.000 1.157 119 L HN 0.792 nan 8.230 nan 0.000 0.436 120 T N 0.234 114.790 114.554 0.004 0.000 2.923 120 T HA 0.584 4.934 4.350 -0.000 0.000 0.311 120 T C -0.852 173.851 174.700 0.006 0.000 1.183 120 T CA -1.026 61.077 62.100 0.005 0.000 1.020 120 T CB 2.789 71.658 68.868 0.001 0.000 1.165 120 T HN 0.406 nan 8.240 nan 0.000 0.482 121 K N 0.811 121.216 120.400 0.008 0.000 2.427 121 K HA 0.487 4.807 4.320 -0.000 0.000 0.252 121 K C -1.086 175.520 176.600 0.010 0.000 0.931 121 K CA -0.448 55.844 56.287 0.008 0.000 0.793 121 K CB 1.983 34.489 32.500 0.009 0.000 1.211 121 K HN 0.727 nan 8.250 nan 0.000 0.426 122 E N 3.806 124.010 120.200 0.008 0.000 2.167 122 E HA 0.340 4.690 4.350 -0.000 0.000 0.284 122 E C -0.720 175.887 176.600 0.011 0.000 1.016 122 E CA -0.438 55.968 56.400 0.010 0.000 0.817 122 E CB 0.906 30.610 29.700 0.006 0.000 1.080 122 E HN 0.368 nan 8.360 nan 0.000 0.397 123 L N 2.347 123.579 121.223 0.015 0.000 2.408 123 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 123 L C 0.454 177.332 176.870 0.014 0.000 0.986 123 L CA -0.652 54.196 54.840 0.013 0.000 0.820 123 L CB 1.918 43.985 42.059 0.013 0.000 1.303 123 L HN 0.834 nan 8.230 nan 0.000 0.411 124 G N 1.437 110.243 108.800 0.009 0.000 2.660 124 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 124 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 124 G C -0.219 174.685 174.900 0.006 0.000 1.345 124 G CA -0.221 44.883 45.100 0.007 0.000 0.877 124 G HN 0.874 nan 8.290 nan 0.000 0.549 125 S N -0.351 115.351 115.700 0.003 0.000 2.702 125 S HA 0.115 4.585 4.470 -0.000 0.000 0.314 125 S C 1.362 175.966 174.600 0.007 0.000 1.244 125 S CA 1.174 59.375 58.200 0.001 0.000 1.058 125 S CB 0.117 63.315 63.200 -0.004 0.000 0.783 125 S HN 0.723 nan 8.310 nan 0.000 0.503 126 R N 3.131 123.632 120.500 0.002 0.000 2.480 126 R HA 0.139 4.479 4.340 -0.000 0.000 0.277 126 R C 0.296 176.592 176.300 -0.007 0.000 1.008 126 R CA -0.324 55.776 56.100 0.000 0.000 1.090 126 R CB -0.242 30.058 30.300 -0.001 0.000 1.234 126 R HN 0.603 nan 8.270 nan 0.000 0.549 127 N N 2.470 121.165 118.700 -0.008 0.000 2.418 127 N HA -0.034 4.706 4.740 -0.000 0.000 0.277 127 N C -1.814 173.671 175.510 -0.042 0.000 1.317 127 N CA -1.247 51.790 53.050 -0.022 0.000 0.922 127 N CB 1.138 39.614 38.487 -0.018 0.000 1.194 127 N HN -0.046 nan 8.380 nan 0.000 0.485 128 P HA -0.225 nan 4.420 nan 0.000 0.216 128 P C 1.663 178.862 177.300 -0.168 0.000 1.167 128 P CA 1.400 64.447 63.100 -0.089 0.000 0.914 128 P CB 0.219 31.876 31.700 -0.073 0.000 0.793 129 I N -1.042 119.390 120.570 -0.231 0.000 2.091 129 I HA -0.364 3.806 4.170 -0.000 0.000 0.240 129 I C 2.076 177.946 176.117 -0.412 0.000 1.046 129 I CA 1.919 62.958 61.300 -0.435 0.000 1.306 129 I CB -0.883 36.850 38.000 -0.444 0.000 1.018 129 I HN 0.024 nan 8.210 nan 0.000 0.404 130 N N 0.807 119.448 118.700 -0.099 0.000 2.084 130 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 130 N C 1.805 177.380 175.510 0.109 0.000 1.030 130 N CA 1.320 54.485 53.050 0.190 0.000 0.849 130 N CB -0.342 38.296 38.487 0.253 0.000 1.012 130 N HN 0.262 nan 8.380 nan 0.000 0.423 131 I N 1.593 122.171 120.570 0.014 0.000 2.208 131 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 131 I C 2.371 178.452 176.117 -0.061 0.000 1.097 131 I CA 0.734 62.034 61.300 0.000 0.000 1.363 131 I CB -1.639 36.350 38.000 -0.017 0.000 1.051 131 I HN 0.013 nan 8.210 nan 0.000 0.413 132 A N 0.656 123.383 122.820 -0.154 0.000 1.859 132 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 132 A C 2.369 179.854 177.584 -0.165 0.000 1.198 132 A CA 1.841 53.757 52.037 -0.200 0.000 0.629 132 A CB -1.391 17.405 19.000 -0.340 0.000 0.830 132 A HN 0.440 nan 8.150 nan 0.000 0.446 133 Y N -0.413 119.733 120.300 -0.257 0.000 2.097 133 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 133 Y C 3.063 178.700 175.900 -0.439 0.000 1.152 133 Y CA 0.668 58.481 58.100 -0.478 0.000 1.136 133 Y CB -0.413 37.465 38.460 -0.972 0.000 0.975 133 Y HN 0.403 nan 8.280 nan 0.000 0.498 134 A N 0.142 122.879 122.820 -0.138 0.000 1.915 134 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 134 A C 2.196 179.766 177.584 -0.022 0.000 1.198 134 A CA 2.650 54.680 52.037 -0.012 0.000 0.647 134 A CB -1.372 17.689 19.000 0.101 0.000 0.825 134 A HN 0.471 nan 8.150 nan 0.000 0.456 135 T N -0.102 114.433 114.554 -0.032 0.000 2.708 135 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 135 T C 1.988 176.668 174.700 -0.035 0.000 1.037 135 T CA 1.594 63.677 62.100 -0.028 0.000 1.146 135 T CB -0.271 68.576 68.868 -0.034 0.000 0.865 135 T HN 0.313 nan 8.240 nan 0.000 0.435 136 M N 1.336 120.909 119.600 -0.044 0.000 2.443 136 M HA -0.091 4.389 4.480 -0.000 0.000 0.267 136 M C 2.375 178.645 176.300 -0.051 0.000 1.069 136 M CA 1.558 56.832 55.300 -0.043 0.000 1.085 136 M CB -1.408 31.174 32.600 -0.030 0.000 1.243 136 M HN 0.103 nan 8.290 nan 0.000 0.464 137 E N 0.276 120.427 120.200 -0.081 0.000 2.200 137 E HA -0.230 4.120 4.350 -0.000 0.000 0.211 137 E C 1.929 178.516 176.600 -0.022 0.000 1.048 137 E CA 1.784 58.148 56.400 -0.061 0.000 0.851 137 E CB -0.565 29.094 29.700 -0.069 0.000 0.747 137 E HN 0.526 nan 8.360 nan 0.000 0.462 138 A N 1.065 123.877 122.820 -0.014 0.000 1.836 138 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 138 A C 2.500 180.079 177.584 -0.007 0.000 1.214 138 A CA 2.096 54.135 52.037 0.003 0.000 0.636 138 A CB -1.192 17.809 19.000 0.002 0.000 0.847 138 A HN 0.280 nan 8.150 nan 0.000 0.451 139 L N -1.171 120.039 121.223 -0.023 0.000 2.030 139 L HA -0.292 4.048 4.340 -0.000 0.000 0.222 139 L C 2.725 179.579 176.870 -0.026 0.000 1.082 139 L CA 2.145 56.965 54.840 -0.034 0.000 0.785 139 L CB -0.584 41.454 42.059 -0.035 0.000 0.895 139 L HN 0.463 nan 8.230 nan 0.000 0.439 140 R N -0.015 120.472 120.500 -0.021 0.000 2.417 140 R HA -0.166 4.174 4.340 -0.000 0.000 0.220 140 R C 1.372 177.672 176.300 -0.000 0.000 1.128 140 R CA 0.936 57.027 56.100 -0.016 0.000 1.048 140 R CB 0.035 30.321 30.300 -0.024 0.000 0.835 140 R HN 0.537 nan 8.270 nan 0.000 0.483 141 Q N -0.550 119.256 119.800 0.010 0.000 2.149 141 Q HA 0.215 4.555 4.340 -0.000 0.000 0.221 141 Q C -0.604 175.439 176.000 0.072 0.000 0.807 141 Q CA -0.307 55.519 55.803 0.039 0.000 1.000 141 Q CB 0.951 29.717 28.738 0.048 0.000 1.157 141 Q HN 0.228 nan 8.270 nan 0.000 0.487 142 L N 1.549 122.783 121.223 0.019 0.000 2.417 142 L HA 0.371 4.711 4.340 -0.000 0.000 0.268 142 L C 0.178 177.079 176.870 0.052 0.000 1.158 142 L CA -0.243 54.579 54.840 -0.031 0.000 0.819 142 L CB 0.398 42.352 42.059 -0.175 0.000 1.112 142 L HN -0.005 nan 8.230 nan 0.000 0.458 143 R N 0.481 121.070 120.500 0.149 0.000 2.808 143 R HA 0.591 4.931 4.340 -0.000 0.000 0.272 143 R C -0.930 175.452 176.300 0.136 0.000 0.995 143 R CA -0.839 55.342 56.100 0.135 0.000 0.917 143 R CB 2.011 32.398 30.300 0.145 0.000 1.217 143 R HN 0.667 nan 8.270 nan 0.000 0.471 144 T N -2.110 112.492 114.554 0.079 0.000 2.885 144 T HA 0.296 4.646 4.350 -0.000 0.000 0.285 144 T C 1.025 175.757 174.700 0.054 0.000 1.019 144 T CA -0.997 61.142 62.100 0.064 0.000 1.010 144 T CB 2.552 71.440 68.868 0.033 0.000 1.022 144 T HN 0.573 nan 8.240 nan 0.000 0.466 145 K N 1.192 121.622 120.400 0.049 0.000 2.207 145 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 145 K C 2.068 178.683 176.600 0.025 0.000 1.046 145 K CA 1.809 58.116 56.287 0.033 0.000 0.929 145 K CB -0.653 31.863 32.500 0.026 0.000 0.720 145 K HN 0.732 nan 8.250 nan 0.000 0.463 146 A N 2.284 125.118 122.820 0.024 0.000 1.821 146 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 146 A C 1.604 179.199 177.584 0.019 0.000 1.216 146 A CA 2.020 54.068 52.037 0.019 0.000 0.615 146 A CB -1.018 17.993 19.000 0.017 0.000 0.862 146 A HN 0.695 nan 8.150 nan 0.000 0.450 147 D N -0.187 120.226 120.400 0.022 0.000 2.403 147 D HA -0.028 4.612 4.640 -0.000 0.000 0.227 147 D C 1.353 177.666 176.300 0.022 0.000 0.995 147 D CA 1.022 55.035 54.000 0.021 0.000 0.928 147 D CB -0.533 40.281 40.800 0.022 0.000 0.887 147 D HN 0.210 nan 8.370 nan 0.000 0.529 148 V N 1.339 121.267 119.914 0.023 0.000 2.341 148 V HA -0.151 3.969 4.120 -0.000 0.000 0.240 148 V C 2.355 178.456 176.094 0.011 0.000 1.035 148 V CA 1.523 63.834 62.300 0.018 0.000 1.033 148 V CB -0.617 31.217 31.823 0.018 0.000 0.678 148 V HN 0.316 nan 8.190 nan 0.000 0.464 149 E N 1.240 121.446 120.200 0.011 0.000 2.510 149 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 149 E C 1.997 178.601 176.600 0.007 0.000 1.072 149 E CA 0.797 57.202 56.400 0.007 0.000 0.883 149 E CB -0.352 29.352 29.700 0.007 0.000 0.818 149 E HN 0.539 nan 8.360 nan 0.000 0.548 150 R N 0.921 121.427 120.500 0.009 0.000 2.310 150 R HA 0.121 4.461 4.340 -0.000 0.000 0.202 150 R C 1.443 177.747 176.300 0.007 0.000 0.933 150 R CA 0.050 56.154 56.100 0.008 0.000 1.054 150 R CB 0.211 30.517 30.300 0.010 0.000 0.985 150 R HN 0.240 nan 8.270 nan 0.000 0.489 151 L N -0.157 121.070 121.223 0.007 0.000 2.638 151 L HA 0.279 4.619 4.340 -0.000 0.000 0.232 151 L C 0.093 176.965 176.870 0.003 0.000 1.099 151 L CA 0.057 54.901 54.840 0.005 0.000 0.883 151 L CB 0.392 42.455 42.059 0.006 0.000 1.136 151 L HN -0.008 nan 8.230 nan 0.000 0.492 152 R N 0.417 120.919 120.500 0.003 0.000 2.371 152 R HA 0.334 4.674 4.340 -0.000 0.000 0.312 152 R C -0.052 176.250 176.300 0.002 0.000 0.980 152 R CA -0.367 55.734 56.100 0.001 0.000 0.867 152 R CB 1.520 31.820 30.300 0.000 0.000 1.163 152 R HN -0.128 nan 8.270 nan 0.000 0.492 153 K N 0.428 120.829 120.400 0.002 0.000 2.625 153 K HA 0.275 4.595 4.320 -0.000 0.000 0.202 153 K C 0.644 177.245 176.600 0.001 0.000 1.412 153 K CA 0.535 56.823 56.287 0.002 0.000 0.989 153 K CB 1.262 33.763 32.500 0.003 0.000 1.682 153 K HN 0.688 nan 8.250 nan 0.000 0.496 154 G N 1.105 109.906 108.800 0.001 0.000 3.678 154 G HA2 0.413 4.373 3.960 -0.000 0.000 0.235 154 G HA3 0.413 4.373 3.960 -0.000 0.000 0.235 154 G C -0.493 174.408 174.900 0.001 0.000 3.905 154 G CA 0.363 45.464 45.100 0.001 0.000 0.513 154 G HN 0.387 nan 8.290 nan 0.000 0.266 155 E N 0.000 120.201 120.200 0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440