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 3fm2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHSLKDFLEA CETLGTLRLI VTSSAAVLEA RGKIEKLFYA ELAKGKYANX DATA SEQUENCE HTEGFEFHLN XEKITQVKFE TGEAXXGNFT TYAIRFLDEK QESALSLFLQ DATA SEQUENCE WGKPGEYEPG QVEAWHTLKE KYGEVWEPLP VQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.374 174.600 -0.376 0.000 1.055 2 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 2 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 3 H N 0.198 119.408 119.070 0.233 0.000 2.977 3 H HA 0.486 5.662 4.556 1.033 0.000 0.350 3 H C -0.359 175.110 175.328 0.236 0.000 1.238 3 H CA -0.741 55.360 56.048 0.089 0.000 1.124 3 H CB 1.776 31.426 29.762 -0.187 0.000 1.866 3 H HN 0.553 nan 8.280 nan 0.000 0.550 4 S N 1.176 117.074 115.700 0.330 0.000 2.465 4 S HA 0.005 5.103 4.470 1.046 0.000 0.280 4 S C 1.220 176.055 174.600 0.391 0.000 1.232 4 S CA -0.595 57.779 58.200 0.290 0.000 1.066 4 S CB -0.003 63.318 63.200 0.202 0.000 0.929 4 S HN 0.448 nan 8.310 nan 0.000 0.494 5 L N 6.365 127.837 121.223 0.414 0.000 2.141 5 L HA 0.048 5.016 4.340 1.046 0.000 0.209 5 L C 2.267 179.377 176.870 0.401 0.000 1.094 5 L CA 1.899 57.032 54.840 0.489 0.000 0.763 5 L CB -0.766 41.500 42.059 0.345 0.000 0.908 5 L HN 0.831 nan 8.230 nan 0.000 0.437 6 K N -0.610 119.944 120.400 0.256 0.000 2.002 6 K HA -0.212 4.736 4.320 1.046 0.000 0.209 6 K C 1.718 178.450 176.600 0.219 0.000 1.048 6 K CA 1.927 58.324 56.287 0.183 0.000 0.930 6 K CB -0.185 32.287 32.500 -0.047 0.000 0.714 6 K HN 0.321 nan 8.250 nan 0.000 0.438 7 D N 0.091 120.618 120.400 0.212 0.000 2.123 7 D HA -0.183 5.085 4.640 1.046 0.000 0.196 7 D C 1.644 178.086 176.300 0.236 0.000 0.992 7 D CA 1.003 55.134 54.000 0.219 0.000 0.833 7 D CB -0.318 40.630 40.800 0.248 0.000 0.954 7 D HN 0.226 nan 8.370 nan 0.000 0.455 8 F N 1.009 121.003 119.950 0.074 0.000 2.113 8 F HA -0.088 4.875 4.527 0.728 0.000 0.297 8 F C 2.156 177.981 175.800 0.042 0.000 1.103 8 F CA 1.002 58.902 58.000 -0.167 0.000 1.248 8 F CB -0.279 38.588 39.000 -0.221 0.000 0.999 8 F HN -0.116 nan 8.300 nan 0.000 0.475 9 L N 0.152 121.541 121.223 0.277 0.000 2.012 9 L HA -0.249 4.719 4.340 1.046 0.000 0.210 9 L C 2.412 179.319 176.870 0.062 0.000 1.073 9 L CA 1.907 56.858 54.840 0.185 0.000 0.748 9 L CB -0.769 41.462 42.059 0.286 0.000 0.891 9 L HN 0.174 nan 8.230 nan 0.000 0.431 10 E N -0.137 120.135 120.200 0.119 0.000 2.110 10 E HA -0.232 4.746 4.350 1.046 0.000 0.193 10 E C 2.223 178.830 176.600 0.011 0.000 0.988 10 E CA 1.107 57.564 56.400 0.094 0.000 0.804 10 E CB -0.200 29.587 29.700 0.145 0.000 0.745 10 E HN 0.522 nan 8.360 nan 0.000 0.458 11 A N 0.627 123.419 122.820 -0.048 0.000 2.067 11 A HA -0.159 4.789 4.320 1.046 0.000 0.219 11 A C 2.226 179.710 177.584 -0.167 0.000 1.158 11 A CA 0.796 52.775 52.037 -0.096 0.000 0.661 11 A CB -0.630 18.309 19.000 -0.102 0.000 0.801 11 A HN 0.356 nan 8.150 nan 0.000 0.452 12 C N -0.383 118.774 119.300 -0.239 0.000 2.430 12 C HA -0.044 5.044 4.460 1.046 0.000 0.288 12 C C 2.370 177.320 174.990 -0.066 0.000 1.448 12 C CA 0.938 59.846 59.018 -0.183 0.000 1.784 12 C CB -1.506 26.132 27.740 -0.170 0.000 1.776 12 C HN 0.778 nan 8.230 nan 0.000 0.547 13 E N 1.347 121.523 120.200 -0.040 0.000 2.209 13 E HA -0.221 4.757 4.350 1.046 0.000 0.196 13 E C 2.007 178.609 176.600 0.003 0.000 0.993 13 E CA 1.756 58.152 56.400 -0.007 0.000 0.819 13 E CB -0.012 29.693 29.700 0.008 0.000 0.745 13 E HN 0.784 nan 8.360 nan 0.000 0.477 14 T N -1.447 113.105 114.554 -0.003 0.000 3.113 14 T HA -0.027 4.951 4.350 1.046 0.000 0.263 14 T C 1.648 176.367 174.700 0.032 0.000 1.143 14 T CA 0.392 62.500 62.100 0.014 0.000 1.090 14 T CB -0.152 68.723 68.868 0.012 0.000 0.922 14 T HN 0.163 nan 8.240 nan 0.000 0.521 15 L N 0.601 121.845 121.223 0.035 0.000 2.591 15 L HA 0.348 5.316 4.340 1.046 0.000 0.228 15 L C 1.921 178.833 176.870 0.069 0.000 1.133 15 L CA 0.137 55.020 54.840 0.071 0.000 0.880 15 L CB -1.244 40.873 42.059 0.096 0.000 1.033 15 L HN 0.625 nan 8.230 nan 0.000 0.450 16 G N 0.512 109.343 108.800 0.051 0.000 2.547 16 G HA2 -0.294 4.294 3.960 1.046 0.000 0.271 16 G HA3 -0.294 4.294 3.960 1.046 0.000 0.271 16 G C 0.044 174.975 174.900 0.051 0.000 1.209 16 G CA -0.089 45.042 45.100 0.051 0.000 0.959 16 G HN 0.160 nan 8.290 nan 0.000 0.563 17 T N 1.533 116.120 114.554 0.054 0.000 2.888 17 T HA 0.503 5.481 4.350 1.046 0.000 0.301 17 T C 0.540 175.267 174.700 0.044 0.000 1.001 17 T CA 0.507 62.630 62.100 0.038 0.000 1.147 17 T CB 0.448 69.328 68.868 0.020 0.000 0.931 17 T HN 0.593 nan 8.240 nan 0.000 0.541 18 L N 2.209 123.444 121.223 0.020 0.000 2.301 18 L HA 0.708 5.676 4.340 1.046 0.000 0.264 18 L C 0.049 176.894 176.870 -0.041 0.000 1.016 18 L CA -1.399 53.455 54.840 0.024 0.000 0.821 18 L CB 1.909 43.981 42.059 0.022 0.000 1.346 18 L HN 0.363 nan 8.230 nan 0.000 0.429 19 R N 1.562 122.054 120.500 -0.013 0.000 2.246 19 R HA 0.553 5.521 4.340 1.046 0.000 0.332 19 R C -1.634 174.654 176.300 -0.019 0.000 0.974 19 R CA -0.363 55.691 56.100 -0.077 0.000 0.837 19 R CB 0.400 30.634 30.300 -0.110 0.000 1.145 19 R HN 0.366 nan 8.270 nan 0.000 0.467 20 L N 6.110 127.244 121.223 -0.150 0.000 2.276 20 L HA 0.487 5.454 4.340 1.046 0.000 0.286 20 L C -0.188 176.630 176.870 -0.086 0.000 1.061 20 L CA 0.066 54.821 54.840 -0.141 0.000 0.807 20 L CB 1.148 43.019 42.059 -0.313 0.000 1.177 20 L HN 0.557 nan 8.230 nan 0.000 0.429 21 I N 4.014 124.601 120.570 0.028 0.000 2.418 21 I HA 0.501 5.299 4.170 1.046 0.000 0.287 21 I C -0.861 175.301 176.117 0.074 0.000 1.008 21 I CA -0.731 60.600 61.300 0.051 0.000 1.104 21 I CB 1.944 40.017 38.000 0.120 0.000 1.264 21 I HN 0.175 nan 8.210 nan 0.000 0.438 22 V N 4.736 124.683 119.914 0.055 0.000 2.588 22 V HA 0.519 5.267 4.120 1.046 0.000 0.304 22 V C -0.175 175.950 176.094 0.052 0.000 1.042 22 V CA -0.345 61.997 62.300 0.071 0.000 0.877 22 V CB 2.281 34.156 31.823 0.088 0.000 0.996 22 V HN 0.740 nan 8.190 nan 0.000 0.425 23 T N 3.168 117.754 114.554 0.054 0.000 2.824 23 T HA 0.563 5.541 4.350 1.046 0.000 0.282 23 T C 0.118 174.840 174.700 0.037 0.000 0.993 23 T CA -0.440 61.685 62.100 0.041 0.000 0.967 23 T CB 1.766 70.660 68.868 0.044 0.000 0.960 23 T HN 0.885 nan 8.240 nan 0.000 0.441 24 S N 1.268 116.986 115.700 0.030 0.000 2.623 24 S HA 0.399 5.497 4.470 1.046 0.000 0.287 24 S C 1.890 176.503 174.600 0.022 0.000 1.123 24 S CA 0.033 58.249 58.200 0.026 0.000 1.016 24 S CB 0.431 63.646 63.200 0.024 0.000 1.233 24 S HN 0.688 nan 8.310 nan 0.000 0.512 25 S N -0.297 115.414 115.700 0.018 0.000 2.447 25 S HA 0.150 5.248 4.470 1.046 0.000 0.233 25 S C 1.258 175.866 174.600 0.013 0.000 1.006 25 S CA 0.592 58.800 58.200 0.015 0.000 0.957 25 S CB -0.629 62.578 63.200 0.012 0.000 0.773 25 S HN 1.266 nan 8.310 nan 0.000 0.507 26 A N -0.245 122.583 122.820 0.013 0.000 2.606 26 A HA 0.830 5.778 4.320 1.046 0.000 0.230 26 A C 0.567 178.158 177.584 0.011 0.000 1.279 26 A CA 0.258 52.302 52.037 0.011 0.000 1.010 26 A CB 0.360 19.365 19.000 0.009 0.000 1.271 26 A HN 0.838 nan 8.150 nan 0.000 0.584 27 A N -0.500 122.328 122.820 0.013 0.000 2.469 27 A HA 0.760 5.707 4.320 1.046 0.000 0.299 27 A C -1.180 176.412 177.584 0.014 0.000 1.098 27 A CA -0.499 51.544 52.037 0.012 0.000 0.737 27 A CB 1.586 20.594 19.000 0.012 0.000 1.312 27 A HN 0.607 nan 8.150 nan 0.000 0.414 28 V N 1.001 120.920 119.914 0.008 0.000 2.760 28 V HA 0.587 5.335 4.120 1.046 0.000 0.309 28 V C -1.321 174.771 176.094 -0.005 0.000 1.077 28 V CA -0.464 61.840 62.300 0.006 0.000 0.910 28 V CB 1.556 33.380 31.823 0.001 0.000 1.008 28 V HN 0.805 nan 8.190 nan 0.000 0.424 29 L N 3.884 125.103 121.223 -0.007 0.000 2.356 29 L HA 0.648 5.616 4.340 1.046 0.000 0.277 29 L C -0.395 176.442 176.870 -0.054 0.000 0.996 29 L CA -0.047 54.777 54.840 -0.027 0.000 0.822 29 L CB 1.847 43.898 42.059 -0.012 0.000 1.256 29 L HN 0.753 nan 8.230 nan 0.000 0.413 30 E N 4.473 124.621 120.200 -0.087 0.000 2.207 30 E HA 0.661 5.639 4.350 1.046 0.000 0.250 30 E C -0.980 175.506 176.600 -0.189 0.000 0.890 30 E CA -0.598 55.728 56.400 -0.122 0.000 0.749 30 E CB 1.573 31.205 29.700 -0.113 0.000 1.193 30 E HN 0.676 nan 8.360 nan 0.000 0.423 31 A N 3.513 126.156 122.820 -0.296 0.000 2.317 31 A HA 0.506 5.454 4.320 1.046 0.000 0.327 31 A C -0.257 177.040 177.584 -0.479 0.000 1.178 31 A CA -0.677 51.073 52.037 -0.478 0.000 0.817 31 A CB 0.871 19.334 19.000 -0.894 0.000 1.189 31 A HN 0.570 nan 8.150 nan 0.000 0.489 32 R N 1.670 121.967 120.500 -0.338 0.000 2.221 32 R HA 0.556 5.523 4.340 1.046 0.000 0.327 32 R C 0.061 176.325 176.300 -0.061 0.000 1.033 32 R CA 0.608 56.591 56.100 -0.195 0.000 0.887 32 R CB 0.870 31.093 30.300 -0.128 0.000 1.057 32 R HN 1.120 nan 8.270 nan 0.000 0.455 33 G N 0.736 109.538 108.800 0.003 0.000 2.356 33 G HA2 0.131 4.719 3.960 1.046 0.000 0.294 33 G HA3 0.131 4.719 3.960 1.046 0.000 0.294 33 G C -2.021 172.948 174.900 0.116 0.000 1.423 33 G CA -0.691 44.528 45.100 0.199 0.000 0.806 33 G HN 0.423 nan 8.290 nan 0.000 0.527 34 K N -0.103 120.359 120.400 0.103 0.000 2.138 34 K HA 0.715 5.663 4.320 1.046 0.000 0.263 34 K C 0.035 176.653 176.600 0.030 0.000 0.965 34 K CA -0.718 55.597 56.287 0.047 0.000 0.868 34 K CB 1.042 33.560 32.500 0.031 0.000 1.083 34 K HN 0.536 nan 8.250 nan 0.000 0.443 35 I N 4.472 125.040 120.570 -0.003 0.000 2.396 35 I HA 0.286 5.084 4.170 1.046 0.000 0.289 35 I C 0.531 176.644 176.117 -0.007 0.000 1.056 35 I CA 0.387 61.669 61.300 -0.031 0.000 1.365 35 I CB 0.405 38.364 38.000 -0.068 0.000 1.407 35 I HN 0.847 nan 8.210 nan 0.000 0.509 36 E N 5.383 125.582 120.200 -0.001 0.000 2.403 36 E HA 0.302 5.280 4.350 1.046 0.000 0.280 36 E C -1.119 175.500 176.600 0.032 0.000 1.101 36 E CA -1.156 55.255 56.400 0.018 0.000 0.856 36 E CB 0.978 30.686 29.700 0.014 0.000 1.303 36 E HN 0.375 nan 8.360 nan 0.000 0.441 37 K N 1.102 121.535 120.400 0.055 0.000 3.257 37 K HA -0.186 4.761 4.320 1.046 0.000 0.270 37 K C -0.452 176.222 176.600 0.122 0.000 0.984 37 K CA 0.490 56.828 56.287 0.086 0.000 0.739 37 K CB -1.694 30.850 32.500 0.074 0.000 1.351 37 K HN 0.437 nan 8.250 nan 0.000 0.463 38 L N 1.561 122.824 121.223 0.067 0.000 2.397 38 L HA 0.407 5.375 4.340 1.046 0.000 0.271 38 L C 0.536 177.343 176.870 -0.104 0.000 1.148 38 L CA -0.432 54.358 54.840 -0.083 0.000 0.825 38 L CB 0.137 42.117 42.059 -0.132 0.000 1.117 38 L HN 0.165 nan 8.230 nan 0.000 0.456 39 F N 0.840 120.557 119.950 -0.389 0.000 2.577 39 F HA 0.697 5.859 4.527 1.058 0.000 0.318 39 F C -1.216 174.243 175.800 -0.568 0.000 1.065 39 F CA -1.303 56.499 58.000 -0.330 0.000 0.929 39 F CB 0.932 39.878 39.000 -0.090 0.000 1.237 39 F HN 0.123 nan 8.300 nan 0.000 0.468 40 Y N 1.133 121.545 120.300 0.186 0.000 2.468 40 Y HA 0.843 6.007 4.550 1.024 0.000 0.342 40 Y C -0.108 175.891 175.900 0.164 0.000 1.021 40 Y CA -1.172 56.992 58.100 0.106 0.000 1.079 40 Y CB 2.228 40.745 38.460 0.097 0.000 1.226 40 Y HN 1.043 nan 8.280 nan 0.000 0.460 41 A N 1.607 124.595 122.820 0.279 0.000 2.566 41 A HA 0.563 5.511 4.320 1.046 0.000 0.297 41 A C -1.588 176.126 177.584 0.217 0.000 1.059 41 A CA -0.820 51.348 52.037 0.218 0.000 0.691 41 A CB 1.661 20.766 19.000 0.175 0.000 1.282 41 A HN 0.747 nan 8.150 nan 0.000 0.401 42 E N 1.906 122.204 120.200 0.163 0.000 2.166 42 E HA 0.725 5.703 4.350 1.046 0.000 0.275 42 E C -1.205 175.471 176.600 0.127 0.000 0.941 42 E CA -0.391 56.100 56.400 0.151 0.000 0.784 42 E CB 0.904 30.665 29.700 0.101 0.000 1.115 42 E HN 0.621 nan 8.360 nan 0.000 0.399 43 L N 2.385 123.702 121.223 0.158 0.000 2.250 43 L HA 0.533 5.501 4.340 1.046 0.000 0.252 43 L C 1.070 178.000 176.870 0.100 0.000 1.054 43 L CA -0.693 54.210 54.840 0.104 0.000 0.856 43 L CB 1.260 43.365 42.059 0.077 0.000 1.443 43 L HN 0.734 nan 8.230 nan 0.000 0.427 44 A N 0.272 123.131 122.820 0.066 0.000 1.883 44 A HA -0.173 4.775 4.320 1.046 0.000 0.217 44 A C 2.264 179.888 177.584 0.066 0.000 1.186 44 A CA 2.464 54.532 52.037 0.052 0.000 0.624 44 A CB -0.876 18.143 19.000 0.031 0.000 0.822 44 A HN 0.753 nan 8.150 nan 0.000 0.444 45 K N -0.928 119.532 120.400 0.100 0.000 2.283 45 K HA 0.350 5.298 4.320 1.046 0.000 0.202 45 K C 1.159 177.811 176.600 0.087 0.000 1.048 45 K CA 1.799 58.152 56.287 0.111 0.000 0.948 45 K CB -0.954 nan 32.500 nan 0.000 0.742 45 K HN 1.791 nan 8.250 nan 0.000 0.458 46 G N -1.192 107.682 108.800 0.123 0.000 2.317 46 G HA2 0.416 5.003 3.960 1.046 0.000 0.293 46 G HA3 0.416 5.003 3.960 1.046 0.000 0.293 46 G C -1.846 173.037 174.900 -0.029 0.000 1.287 46 G CA -0.646 44.410 45.100 -0.073 0.000 0.850 46 G HN 0.119 nan 8.290 nan 0.000 0.515 47 K N 0.495 120.791 120.400 -0.174 0.000 2.367 47 K HA 0.511 5.459 4.320 1.046 0.000 0.263 47 K C -1.555 174.963 176.600 -0.136 0.000 1.000 47 K CA -0.359 55.911 56.287 -0.029 0.000 0.891 47 K CB 1.575 34.071 32.500 -0.006 0.000 1.117 47 K HN 0.409 nan 8.250 nan 0.000 0.443 48 Y N 0.800 121.124 120.300 0.040 0.000 2.387 48 Y HA 0.436 5.618 4.550 1.053 0.000 0.336 48 Y C 0.344 176.251 175.900 0.012 0.000 1.067 48 Y CA -0.859 57.236 58.100 -0.008 0.000 1.114 48 Y CB 1.785 40.202 38.460 -0.072 0.000 1.208 48 Y HN 0.561 nan 8.280 nan 0.000 0.458 49 A N 4.210 127.074 122.820 0.074 0.000 2.301 49 A HA 0.653 5.601 4.320 1.046 0.000 0.312 49 A C -0.452 176.919 177.584 -0.355 0.000 1.182 49 A CA -0.555 51.392 52.037 -0.151 0.000 0.826 49 A CB 0.329 19.365 19.000 0.060 0.000 1.134 49 A HN 0.862 nan 8.150 nan 0.000 0.501 53 T N 0.380 114.545 114.554 -0.650 0.000 2.919 53 T HA 0.597 5.574 4.350 1.046 0.000 0.282 53 T C 1.372 175.734 174.700 -0.564 0.000 1.020 53 T CA 0.052 61.806 62.100 -0.577 0.000 0.994 53 T CB 1.118 69.527 68.868 -0.766 0.000 1.180 53 T HN 0.600 nan 8.240 nan 0.000 0.566 54 E N 0.092 120.100 120.200 -0.320 0.000 2.051 54 E HA 0.077 5.055 4.350 1.046 0.000 0.192 54 E C 2.226 178.731 176.600 -0.158 0.000 0.991 54 E CA 1.666 57.945 56.400 -0.201 0.000 0.799 54 E CB -1.525 28.116 29.700 -0.097 0.000 0.748 54 E HN 0.937 nan 8.360 nan 0.000 0.449 55 G N -1.051 107.693 108.800 -0.092 0.000 2.603 55 G HA2 0.381 4.969 3.960 1.046 0.000 0.214 55 G HA3 0.381 4.969 3.960 1.046 0.000 0.214 55 G C 0.474 175.461 174.900 0.145 0.000 1.140 55 G CA 0.807 45.938 45.100 0.051 0.000 0.800 55 G HN 0.700 nan 8.290 nan 0.000 0.533 56 F N -1.798 118.087 119.950 -0.108 0.000 2.686 56 F HA 0.792 5.942 4.527 1.039 0.000 0.311 56 F C -1.199 174.546 175.800 -0.093 0.000 1.128 56 F CA -1.980 55.974 58.000 -0.076 0.000 0.946 56 F CB 1.455 40.430 39.000 -0.042 0.000 1.336 56 F HN -0.049 nan 8.300 nan 0.000 0.457 57 E N 1.339 121.607 120.200 0.113 0.000 2.256 57 E HA 0.621 5.599 4.350 1.046 0.000 0.267 57 E C -2.249 174.438 176.600 0.146 0.000 0.892 57 E CA -0.905 55.504 56.400 0.015 0.000 0.775 57 E CB 2.576 32.322 29.700 0.077 0.000 1.207 57 E HN 0.662 nan 8.360 nan 0.000 0.420 58 F N 3.873 123.673 119.950 -0.250 0.000 2.569 58 F HA 0.483 5.622 4.527 1.019 0.000 0.312 58 F C -1.627 173.848 175.800 -0.542 0.000 1.109 58 F CA -0.438 57.432 58.000 -0.216 0.000 0.919 58 F CB 1.490 40.504 39.000 0.022 0.000 1.211 58 F HN 0.477 nan 8.300 nan 0.000 0.446 59 H N 6.246 124.806 119.070 -0.850 0.000 2.771 59 H HA 0.572 5.754 4.556 1.044 0.000 0.361 59 H C -1.773 173.069 175.328 -0.810 0.000 1.108 59 H CA -0.849 54.762 56.048 -0.728 0.000 1.201 59 H CB 2.451 32.043 29.762 -0.282 0.000 1.681 59 H HN 0.706 nan 8.280 nan 0.000 0.534 60 L N 3.231 124.158 121.223 -0.492 0.000 2.376 60 L HA 0.327 5.295 4.340 1.046 0.000 0.275 60 L C -0.147 176.589 176.870 -0.223 0.000 0.987 60 L CA -0.473 54.181 54.840 -0.310 0.000 0.828 60 L CB 1.278 43.171 42.059 -0.278 0.000 1.249 60 L HN 0.565 nan 8.230 nan 0.000 0.409 64 K N 0.786 121.133 120.400 -0.087 0.000 2.426 64 K HA 0.176 5.123 4.320 1.046 0.000 0.193 64 K C 0.381 176.954 176.600 -0.044 0.000 1.028 64 K CA 0.250 56.500 56.287 -0.062 0.000 1.047 64 K CB 0.740 33.199 32.500 -0.068 0.000 0.821 64 K HN -0.027 nan 8.250 nan 0.000 0.513 65 I N 2.416 122.963 120.570 -0.038 0.000 2.337 65 I HA -0.021 4.776 4.170 1.046 0.000 0.291 65 I C 1.485 177.561 176.117 -0.069 0.000 1.046 65 I CA 0.491 61.772 61.300 -0.031 0.000 1.324 65 I CB 0.845 38.859 38.000 0.023 0.000 1.409 65 I HN 0.122 nan 8.210 nan 0.000 0.494 66 T N 2.222 116.722 114.554 -0.091 0.000 3.015 66 T HA 0.146 5.124 4.350 1.046 0.000 0.250 66 T C 0.586 175.183 174.700 -0.172 0.000 1.057 66 T CA 0.064 62.102 62.100 -0.102 0.000 1.066 66 T CB 0.701 69.525 68.868 -0.074 0.000 0.959 66 T HN 0.595 nan 8.240 nan 0.000 0.488 67 Q N -0.005 119.643 119.800 -0.254 0.000 2.426 67 Q HA 0.581 5.549 4.340 1.046 0.000 0.278 67 Q C -2.446 173.204 176.000 -0.584 0.000 1.007 67 Q CA -0.764 54.805 55.803 -0.390 0.000 0.850 67 Q CB 2.685 31.274 28.738 -0.249 0.000 1.427 67 Q HN 0.155 nan 8.270 nan 0.000 0.391 68 V N 2.761 122.097 119.914 -0.963 0.000 2.588 68 V HA 0.593 5.341 4.120 1.046 0.000 0.304 68 V C -0.914 174.689 176.094 -0.819 0.000 1.042 68 V CA -0.695 60.905 62.300 -1.166 0.000 0.877 68 V CB 1.946 32.598 31.823 -1.952 0.000 0.996 68 V HN 0.652 nan 8.190 nan 0.000 0.425 69 K N 3.641 123.697 120.400 -0.575 0.000 2.378 69 K HA 0.641 5.589 4.320 1.046 0.000 0.252 69 K C -1.509 174.934 176.600 -0.261 0.000 0.931 69 K CA -0.560 55.568 56.287 -0.264 0.000 0.794 69 K CB 2.508 34.913 32.500 -0.158 0.000 1.181 69 K HN 0.409 nan 8.250 nan 0.000 0.425 70 F N 1.517 121.414 119.950 -0.088 0.000 2.379 70 F HA 0.317 5.476 4.527 1.053 0.000 0.332 70 F C 0.513 176.387 175.800 0.123 0.000 1.096 70 F CA -0.082 57.916 58.000 -0.004 0.000 1.105 70 F CB 1.286 40.162 39.000 -0.206 0.000 1.189 70 F HN 0.463 nan 8.300 nan 0.000 0.515 71 E N 0.735 121.194 120.200 0.431 0.000 2.352 71 E HA 0.380 5.358 4.350 1.046 0.000 0.280 71 E C -1.483 175.239 176.600 0.204 0.000 0.930 71 E CA -0.693 55.858 56.400 0.253 0.000 0.765 71 E CB 1.885 31.631 29.700 0.078 0.000 1.219 71 E HN 0.672 nan 8.360 nan 0.000 0.434 72 T N 0.253 114.857 114.554 0.083 0.000 2.940 72 T HA 0.909 5.887 4.350 1.046 0.000 0.288 72 T C 0.241 174.887 174.700 -0.091 0.000 1.033 72 T CA -0.248 61.762 62.100 -0.150 0.000 1.033 72 T CB 1.835 70.552 68.868 -0.250 0.000 1.079 72 T HN 0.506 nan 8.240 nan 0.000 0.496 73 G N 0.079 108.794 108.800 -0.141 0.000 2.827 73 G HA2 0.592 5.180 3.960 1.046 0.000 0.296 73 G HA3 0.592 5.180 3.960 1.046 0.000 0.296 73 G C -1.749 173.062 174.900 -0.149 0.000 1.362 73 G CA -0.780 44.276 45.100 -0.075 0.000 0.809 73 G HN 0.746 nan 8.290 nan 0.000 0.522 74 E N -1.029 119.082 120.200 -0.147 0.000 2.199 74 E HA 0.693 5.671 4.350 1.046 0.000 0.269 74 E C 0.633 177.039 176.600 -0.323 0.000 0.899 74 E CA -0.278 55.978 56.400 -0.239 0.000 0.772 74 E CB 1.564 31.159 29.700 -0.174 0.000 1.155 74 E HN 1.049 nan 8.360 nan 0.000 0.408 79 N N -0.321 118.396 118.700 0.029 0.000 3.188 79 N HA 0.659 6.027 4.740 1.046 0.000 0.279 79 N C -0.278 175.284 175.510 0.087 0.000 1.213 79 N CA 0.272 53.317 53.050 -0.008 0.000 1.138 79 N CB -0.504 37.990 38.487 0.010 0.000 1.417 79 N HN 1.286 nan 8.380 nan 0.000 0.526 80 F N -2.399 117.465 119.950 -0.144 0.000 2.686 80 F HA 0.724 5.877 4.527 1.044 0.000 0.311 80 F C -0.176 175.550 175.800 -0.123 0.000 1.128 80 F CA -1.143 56.779 58.000 -0.130 0.000 0.946 80 F CB 0.790 39.671 39.000 -0.199 0.000 1.336 80 F HN -0.086 nan 8.300 nan 0.000 0.457 81 T N 1.350 115.978 114.554 0.123 0.000 2.889 81 T HA 0.525 5.503 4.350 1.046 0.000 0.291 81 T C -0.016 174.653 174.700 -0.051 0.000 0.995 81 T CA -0.152 61.885 62.100 -0.106 0.000 1.092 81 T CB 0.985 69.736 68.868 -0.195 0.000 0.954 81 T HN 0.857 nan 8.240 nan 0.000 0.506 82 T N 0.369 114.774 114.554 -0.248 0.000 2.895 82 T HA 0.645 5.623 4.350 1.046 0.000 0.283 82 T C -1.240 173.201 174.700 -0.432 0.000 1.014 82 T CA -0.786 61.336 62.100 0.037 0.000 1.037 82 T CB 0.684 69.710 68.868 0.264 0.000 1.006 82 T HN 0.479 nan 8.240 nan 0.000 0.468 83 Y N 0.523 120.798 120.300 -0.041 0.000 2.326 83 Y HA 0.658 5.833 4.550 1.042 0.000 0.329 83 Y C 0.217 175.927 175.900 -0.318 0.000 0.973 83 Y CA -0.910 56.840 58.100 -0.583 0.000 1.162 83 Y CB 1.758 39.444 38.460 -1.290 0.000 1.147 83 Y HN 1.152 nan 8.280 nan 0.000 0.456 84 A N 3.783 126.539 122.820 -0.105 0.000 2.423 84 A HA 0.939 5.887 4.320 1.046 0.000 0.304 84 A C -1.268 176.324 177.584 0.014 0.000 1.104 84 A CA -0.803 51.008 52.037 -0.376 0.000 0.757 84 A CB 1.248 19.584 19.000 -1.107 0.000 1.313 84 A HN 0.707 nan 8.150 nan 0.000 0.423 85 I N 1.567 122.037 120.570 -0.167 0.000 2.466 85 I HA 0.421 5.219 4.170 1.046 0.000 0.289 85 I C -0.494 175.449 176.117 -0.291 0.000 1.026 85 I CA -0.727 60.371 61.300 -0.336 0.000 1.078 85 I CB 1.862 39.645 38.000 -0.362 0.000 1.249 85 I HN 0.539 nan 8.210 nan 0.000 0.429 86 R N 5.442 125.709 120.500 -0.389 0.000 2.514 86 R HA 0.539 5.507 4.340 1.046 0.000 0.301 86 R C -1.431 174.611 176.300 -0.429 0.000 0.962 86 R CA -0.733 55.231 56.100 -0.227 0.000 0.882 86 R CB 1.515 31.721 30.300 -0.156 0.000 1.143 86 R HN 0.333 nan 8.270 nan 0.000 0.452 87 F N 3.185 123.055 119.950 -0.134 0.000 2.361 87 F HA 0.419 5.440 4.527 0.825 0.000 0.364 87 F C 0.402 176.128 175.800 -0.123 0.000 1.117 87 F CA -0.578 57.327 58.000 -0.157 0.000 1.071 87 F CB 0.922 39.876 39.000 -0.077 0.000 1.188 87 F HN 0.103 nan 8.300 nan 0.000 0.464 88 L N 3.474 124.663 121.223 -0.057 0.000 2.334 88 L HA 0.483 5.451 4.340 1.046 0.000 0.275 88 L C -0.170 176.676 176.870 -0.040 0.000 1.036 88 L CA -1.009 53.800 54.840 -0.051 0.000 0.807 88 L CB 1.269 43.267 42.059 -0.101 0.000 1.231 88 L HN 0.524 nan 8.230 nan 0.000 0.438 89 D N 0.567 120.953 120.400 -0.023 0.000 2.539 89 D HA 0.264 5.532 4.640 1.046 0.000 0.276 89 D C 0.958 177.239 176.300 -0.032 0.000 1.206 89 D CA 0.009 53.995 54.000 -0.023 0.000 1.081 89 D CB 0.394 41.188 40.800 -0.010 0.000 1.142 89 D HN 0.527 nan 8.370 nan 0.000 0.595 90 E N -0.321 119.863 120.200 -0.027 0.000 2.160 90 E HA -0.205 4.773 4.350 1.046 0.000 0.195 90 E C 1.644 178.232 176.600 -0.021 0.000 0.991 90 E CA 1.537 57.921 56.400 -0.026 0.000 0.810 90 E CB -0.891 28.797 29.700 -0.021 0.000 0.742 90 E HN 0.548 nan 8.360 nan 0.000 0.466 91 K N -0.346 120.044 120.400 -0.016 0.000 2.505 91 K HA 0.086 5.034 4.320 1.046 0.000 0.192 91 K C 0.446 177.037 176.600 -0.014 0.000 1.025 91 K CA 0.523 56.802 56.287 -0.012 0.000 1.086 91 K CB 0.527 33.023 32.500 -0.006 0.000 0.840 91 K HN 0.224 nan 8.250 nan 0.000 0.514 92 Q N -0.115 119.672 119.800 -0.022 0.000 2.494 92 Q HA -0.177 4.791 4.340 1.046 0.000 0.272 92 Q C -0.800 175.189 176.000 -0.019 0.000 1.145 92 Q CA 1.342 57.128 55.803 -0.028 0.000 0.943 92 Q CB -2.452 26.269 28.738 -0.027 0.000 1.338 92 Q HN 0.609 nan 8.270 nan 0.000 0.492 93 E N -0.451 119.743 120.200 -0.010 0.000 2.202 93 E HA 0.555 5.533 4.350 1.046 0.000 0.272 93 E C -0.144 176.463 176.600 0.011 0.000 0.951 93 E CA -0.425 55.977 56.400 0.003 0.000 0.813 93 E CB 1.879 31.584 29.700 0.009 0.000 1.151 93 E HN 0.198 nan 8.360 nan 0.000 0.398 94 S N 1.143 116.858 115.700 0.026 0.000 2.455 94 S HA 0.229 5.327 4.470 1.046 0.000 0.278 94 S C 0.597 175.236 174.600 0.067 0.000 1.216 94 S CA -0.144 58.085 58.200 0.049 0.000 1.055 94 S CB 0.536 63.772 63.200 0.061 0.000 0.939 94 S HN 0.614 nan 8.310 nan 0.000 0.494 95 A N 4.629 127.497 122.820 0.080 0.000 2.081 95 A HA 0.428 5.376 4.320 1.046 0.000 0.214 95 A C 0.288 177.929 177.584 0.096 0.000 1.158 95 A CA 0.259 52.340 52.037 0.073 0.000 0.724 95 A CB -0.040 18.992 19.000 0.053 0.000 0.826 95 A HN 0.782 nan 8.150 nan 0.000 0.463 96 L N -1.290 120.021 121.223 0.146 0.000 2.549 96 L HA 0.599 5.566 4.340 1.046 0.000 0.259 96 L C -1.460 175.569 176.870 0.265 0.000 0.934 96 L CA -0.007 54.928 54.840 0.158 0.000 0.865 96 L CB 2.104 44.186 42.059 0.037 0.000 1.352 96 L HN -0.090 nan 8.230 nan 0.000 0.410 97 S N 4.719 120.546 115.700 0.211 0.000 2.521 97 S HA 0.818 5.916 4.470 1.046 0.000 0.295 97 S C -1.108 173.608 174.600 0.193 0.000 1.098 97 S CA -0.550 57.774 58.200 0.206 0.000 0.999 97 S CB 1.600 64.933 63.200 0.221 0.000 1.034 97 S HN 0.565 nan 8.310 nan 0.000 0.483 98 L N 3.101 124.408 121.223 0.139 0.000 2.356 98 L HA 0.614 5.582 4.340 1.046 0.000 0.277 98 L C -1.421 175.472 176.870 0.037 0.000 0.996 98 L CA -0.481 54.438 54.840 0.131 0.000 0.822 98 L CB 1.036 43.192 42.059 0.160 0.000 1.256 98 L HN 0.536 nan 8.230 nan 0.000 0.413 99 F N 2.595 122.603 119.950 0.097 0.000 2.480 99 F HA 0.472 5.634 4.527 1.058 0.000 0.329 99 F C 0.258 176.135 175.800 0.129 0.000 1.091 99 F CA -0.645 57.435 58.000 0.134 0.000 0.972 99 F CB 1.707 40.775 39.000 0.114 0.000 1.150 99 F HN 0.194 nan 8.300 nan 0.000 0.467 100 L N 2.799 124.233 121.223 0.351 0.000 2.499 100 L HA 0.100 5.068 4.340 1.046 0.000 0.273 100 L C -0.108 177.009 176.870 0.412 0.000 1.195 100 L CA -0.104 54.919 54.840 0.304 0.000 0.882 100 L CB 0.354 42.498 42.059 0.143 0.000 1.133 100 L HN 0.551 nan 8.230 nan 0.000 0.483 101 Q N 3.894 123.823 119.800 0.214 0.000 2.314 101 Q HA 0.263 5.231 4.340 1.046 0.000 0.259 101 Q C -0.982 175.054 176.000 0.059 0.000 0.951 101 Q CA -0.523 55.244 55.803 -0.059 0.000 0.909 101 Q CB 0.902 29.540 28.738 -0.167 0.000 1.236 101 Q HN 0.364 nan 8.270 nan 0.000 0.444 102 W N 3.352 124.668 121.300 0.027 0.000 2.213 102 W HA 0.770 6.057 4.660 1.045 0.000 0.356 102 W C 0.534 176.968 176.519 -0.142 0.000 1.273 102 W CA -0.335 56.874 57.345 -0.225 0.000 1.391 102 W CB 0.211 29.272 29.460 -0.666 0.000 1.187 102 W HN 0.593 nan 8.180 nan 0.000 0.649 103 G N 0.874 109.728 108.800 0.091 0.000 2.542 103 G HA2 0.094 4.682 3.960 1.046 0.000 0.211 103 G HA3 0.094 4.682 3.960 1.046 0.000 0.211 103 G C -0.161 174.810 174.900 0.119 0.000 1.702 103 G CA -0.631 44.493 45.100 0.041 0.000 0.935 103 G HN 0.456 nan 8.290 nan 0.000 0.509 104 K N 1.759 122.190 120.400 0.052 0.000 2.258 104 K HA 0.220 5.168 4.320 1.046 0.000 0.264 104 K C -2.330 174.254 176.600 -0.027 0.000 1.007 104 K CA -1.495 54.809 56.287 0.029 0.000 0.941 104 K CB 0.702 33.181 32.500 -0.035 0.000 0.966 104 K HN 0.108 nan 8.250 nan 0.000 0.480 105 P HA -0.161 nan 4.420 nan 0.000 0.257 105 P C 0.586 177.193 177.300 -1.155 0.000 1.162 105 P CA 1.107 63.852 63.100 -0.591 0.000 0.762 105 P CB 0.081 31.640 31.700 -0.235 0.000 0.753 106 G N 2.647 110.027 108.800 -2.367 0.000 2.184 106 G HA2 -0.275 4.313 3.960 1.046 0.000 0.264 106 G HA3 -0.275 4.313 3.960 1.046 0.000 0.264 106 G C -0.026 174.278 174.900 -0.993 0.000 0.975 106 G CA -0.109 43.708 45.100 -2.140 0.000 0.642 106 G HN 0.611 nan 8.290 nan 0.000 0.536 107 E N 0.559 120.362 120.200 -0.661 0.000 1.993 107 E HA 0.453 5.431 4.350 1.046 0.000 0.271 107 E C -0.346 176.126 176.600 -0.213 0.000 1.008 107 E CA -0.604 55.615 56.400 -0.302 0.000 0.814 107 E CB 0.416 30.020 29.700 -0.158 0.000 1.098 107 E HN 0.438 nan 8.360 nan 0.000 0.407 108 Y N 1.170 121.490 120.300 0.034 0.000 2.298 108 Y HA 0.062 5.241 4.550 1.050 0.000 0.329 108 Y C 1.148 177.078 175.900 0.050 0.000 1.293 108 Y CA -0.391 57.759 58.100 0.084 0.000 1.388 108 Y CB 0.578 39.083 38.460 0.076 0.000 1.309 108 Y HN 0.360 nan 8.280 nan 0.000 0.544 109 E N 2.571 122.918 120.200 0.245 0.000 2.390 109 E HA 0.156 5.134 4.350 1.046 0.000 0.261 109 E C -2.420 174.245 176.600 0.109 0.000 1.076 109 E CA -1.894 54.587 56.400 0.134 0.000 0.905 109 E CB 0.003 29.770 29.700 0.112 0.000 0.984 109 E HN 0.279 nan 8.360 nan 0.000 0.427 110 P HA -0.045 nan 4.420 nan 0.000 0.261 110 P C 0.522 177.852 177.300 0.049 0.000 1.183 110 P CA 0.960 64.093 63.100 0.054 0.000 0.761 110 P CB 0.350 32.074 31.700 0.039 0.000 0.785 111 G N 2.544 111.369 108.800 0.042 0.000 2.189 111 G HA2 -0.377 4.211 3.960 1.046 0.000 0.267 111 G HA3 -0.377 4.211 3.960 1.046 0.000 0.267 111 G C 1.099 176.022 174.900 0.037 0.000 0.975 111 G CA 0.631 45.751 45.100 0.034 0.000 0.644 111 G HN 0.572 nan 8.290 nan 0.000 0.537 112 Q N -0.187 119.637 119.800 0.040 0.000 2.016 112 Q HA 0.009 4.977 4.340 1.046 0.000 0.200 112 Q C 2.737 178.715 176.000 -0.036 0.000 0.978 112 Q CA 2.201 58.022 55.803 0.029 0.000 0.833 112 Q CB -0.186 28.592 28.738 0.066 0.000 0.895 112 Q HN 0.551 nan 8.270 nan 0.000 0.427 113 V N 1.247 121.068 119.914 -0.154 0.000 2.490 113 V HA -0.250 4.498 4.120 1.046 0.000 0.250 113 V C 2.211 178.356 176.094 0.084 0.000 1.061 113 V CA 2.163 64.281 62.300 -0.303 0.000 1.064 113 V CB -0.670 30.868 31.823 -0.474 0.000 0.670 113 V HN 0.480 nan 8.190 nan 0.000 0.461 114 E N 0.393 120.637 120.200 0.073 0.000 2.077 114 E HA -0.216 4.762 4.350 1.046 0.000 0.193 114 E C 2.263 178.956 176.600 0.154 0.000 0.989 114 E CA 1.294 57.762 56.400 0.114 0.000 0.800 114 E CB -0.226 29.498 29.700 0.039 0.000 0.746 114 E HN 0.566 nan 8.360 nan 0.000 0.452 115 A N 0.470 123.360 122.820 0.116 0.000 1.933 115 A HA -0.198 4.750 4.320 1.046 0.000 0.218 115 A C 1.847 179.523 177.584 0.153 0.000 1.175 115 A CA 1.378 53.478 52.037 0.106 0.000 0.628 115 A CB -1.105 17.943 19.000 0.081 0.000 0.814 115 A HN 0.683 nan 8.150 nan 0.000 0.444 116 W N 0.130 121.421 121.300 -0.016 0.000 2.379 116 W HA -0.188 5.111 4.660 1.064 0.000 0.307 116 W C 2.124 178.608 176.519 -0.058 0.000 1.200 116 W CA 2.167 59.506 57.345 -0.010 0.000 1.297 116 W CB -0.346 29.034 29.460 -0.134 0.000 1.140 116 W HN 0.552 nan 8.180 nan 0.000 0.507 117 H N -1.091 118.107 119.070 0.213 0.000 2.387 117 H HA -0.128 5.059 4.556 1.051 0.000 0.299 117 H C 2.279 177.520 175.328 -0.144 0.000 1.090 117 H CA 2.481 58.531 56.048 0.003 0.000 1.332 117 H CB -0.730 29.101 29.762 0.114 0.000 1.386 117 H HN -0.001 nan 8.280 nan 0.000 0.516 118 T N 0.691 115.276 114.554 0.052 0.000 2.720 118 T HA -0.141 4.837 4.350 1.046 0.000 0.268 118 T C 2.143 176.800 174.700 -0.071 0.000 1.037 118 T CA 1.128 63.221 62.100 -0.012 0.000 1.144 118 T CB -0.290 68.588 68.868 0.017 0.000 0.864 118 T HN 0.212 nan 8.240 nan 0.000 0.444 119 L N 0.449 121.628 121.223 -0.073 0.000 2.056 119 L HA -0.078 4.890 4.340 1.046 0.000 0.207 119 L C 2.704 179.453 176.870 -0.202 0.000 1.078 119 L CA 1.364 56.212 54.840 0.013 0.000 0.749 119 L CB -0.423 41.713 42.059 0.129 0.000 0.901 119 L HN 0.232 nan 8.230 nan 0.000 0.433 120 K N 0.371 120.276 120.400 -0.826 0.000 2.097 120 K HA -0.203 4.745 4.320 1.046 0.000 0.205 120 K C 2.172 178.420 176.600 -0.588 0.000 1.050 120 K CA 1.663 57.110 56.287 -1.401 0.000 0.938 120 K CB 0.057 31.532 32.500 -1.708 0.000 0.718 120 K HN 0.333 nan 8.250 nan 0.000 0.442 121 E N 1.475 121.464 120.200 -0.352 0.000 2.107 121 E HA -0.194 4.784 4.350 1.046 0.000 0.191 121 E C 1.757 178.242 176.600 -0.192 0.000 0.982 121 E CA 1.526 57.805 56.400 -0.201 0.000 0.809 121 E CB -0.395 29.234 29.700 -0.120 0.000 0.756 121 E HN 0.439 nan 8.360 nan 0.000 0.459 122 K N -1.705 118.572 120.400 -0.204 0.000 2.076 122 K HA -0.029 4.918 4.320 1.046 0.000 0.204 122 K C 1.806 178.080 176.600 -0.545 0.000 1.051 122 K CA 1.376 57.480 56.287 -0.305 0.000 0.949 122 K CB -0.139 32.202 32.500 -0.265 0.000 0.726 122 K HN 0.482 nan 8.250 nan 0.000 0.443 123 Y N -0.513 119.514 120.300 -0.455 0.000 2.503 123 Y HA 0.257 5.547 4.550 1.234 0.000 0.277 123 Y C 0.787 176.448 175.900 -0.399 0.000 1.102 123 Y CA 0.526 58.154 58.100 -0.787 0.000 1.261 123 Y CB 1.217 39.109 38.460 -0.947 0.000 1.096 123 Y HN 0.262 nan 8.280 nan 0.000 0.546 124 G N 0.362 109.109 108.800 -0.088 0.000 2.617 124 G HA2 -0.208 4.379 3.960 1.046 0.000 0.686 124 G HA3 -0.208 4.379 3.960 1.046 0.000 0.686 124 G C 0.021 174.986 174.900 0.108 0.000 1.214 124 G CA -0.195 44.918 45.100 0.022 0.000 0.796 124 G HN 0.086 nan 8.290 nan 0.000 0.654 125 E N -1.145 119.083 120.200 0.047 0.000 2.086 125 E HA 0.004 4.982 4.350 1.046 0.000 0.200 125 E C 1.251 178.006 176.600 0.258 0.000 1.012 125 E CA 2.344 58.800 56.400 0.092 0.000 0.812 125 E CB -0.018 29.718 29.700 0.059 0.000 0.743 125 E HN 1.018 nan 8.360 nan 0.000 0.453 126 V N 0.374 120.422 119.914 0.224 0.000 2.760 126 V HA 0.463 5.211 4.120 1.046 0.000 0.309 126 V C -0.988 175.254 176.094 0.246 0.000 1.077 126 V CA -0.724 61.660 62.300 0.139 0.000 0.910 126 V CB 1.802 33.647 31.823 0.036 0.000 1.008 126 V HN 0.374 nan 8.190 nan 0.000 0.424 127 W N 1.173 122.462 121.300 -0.020 0.000 3.137 127 W HA 0.748 5.632 4.660 0.373 0.000 0.324 127 W C -1.311 175.183 176.519 -0.041 0.000 1.253 127 W CA -0.785 56.567 57.345 0.012 0.000 1.183 127 W CB 1.279 30.824 29.460 0.142 0.000 1.424 127 W HN 0.417 nan 8.180 nan 0.000 0.566 128 E N 1.519 121.812 120.200 0.155 0.000 2.166 128 E HA 0.456 5.434 4.350 1.046 0.000 0.275 128 E C -2.555 174.156 176.600 0.184 0.000 0.941 128 E CA -1.826 54.568 56.400 -0.010 0.000 0.784 128 E CB 2.061 31.764 29.700 0.005 0.000 1.115 128 E HN 0.160 nan 8.360 nan 0.000 0.399 129 P HA 0.132 nan 4.420 nan 0.000 0.269 129 P C -0.162 177.240 177.300 0.170 0.000 1.209 129 P CA -0.174 63.079 63.100 0.254 0.000 0.776 129 P CB 0.469 32.241 31.700 0.120 0.000 0.876 130 L N 4.041 125.376 121.223 0.187 0.000 2.472 130 L HA 0.271 5.238 4.340 1.046 0.000 0.260 130 L C -1.678 175.238 176.870 0.076 0.000 1.209 130 L CA -1.826 53.075 54.840 0.101 0.000 0.817 130 L CB -0.567 41.545 42.059 0.089 0.000 1.106 130 L HN 0.275 nan 8.230 nan 0.000 0.479 131 P HA -0.002 nan 4.420 nan 0.000 0.264 131 P C -0.879 176.443 177.300 0.036 0.000 1.183 131 P CA -0.143 62.976 63.100 0.032 0.000 0.763 131 P CB 0.352 32.064 31.700 0.019 0.000 0.807 132 V N 2.508 122.439 119.914 0.028 0.000 2.488 132 V HA 0.483 5.230 4.120 1.046 0.000 0.277 132 V C 0.758 176.858 176.094 0.010 0.000 1.046 132 V CA 0.281 62.595 62.300 0.023 0.000 0.986 132 V CB 0.129 31.962 31.823 0.017 0.000 0.989 132 V HN 0.661 nan 8.190 nan 0.000 0.475 133 Q N 5.205 125.006 119.800 0.002 0.000 2.292 133 Q HA 0.729 5.697 4.340 1.046 0.000 0.270 133 Q C -1.072 174.912 176.000 -0.025 0.000 1.024 133 Q CA -0.523 55.278 55.803 -0.003 0.000 0.768 133 Q CB 1.682 30.421 28.738 0.001 0.000 1.250 133 Q HN 0.741 nan 8.270 nan 0.000 0.447 134 L N 0.000 121.216 121.223 -0.012 0.000 2.949 134 L HA 0.000 4.968 4.340 1.046 0.000 0.249 134 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 134 L CB 0.000 42.082 42.059 0.038 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502