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 2gyc_1_3 DATA FIRST_RESID 2 DATA SEQUENCE ITKDQIIEAV AAMSVMDVVE LISAMEEKFG VSAAAAVAVA AGPVEAAEEK DATA SEQUENCE TEFDVILKAA GANKVAVIKA VRGATGLGLK EAKDLVESAP AALKEGVSKD DATA SEQUENCE DAEALKKALE EAGAEVEVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.124 176.117 0.012 0.000 1.063 2 I CA 0.000 61.308 61.300 0.013 0.000 1.566 2 I CB 0.000 38.009 38.000 0.015 0.000 1.214 3 T N 3.442 118.002 114.554 0.009 0.000 2.946 3 T HA -0.035 4.315 4.350 0.000 0.000 0.311 3 T C 1.047 175.752 174.700 0.008 0.000 1.063 3 T CA 0.103 62.208 62.100 0.008 0.000 1.139 3 T CB 0.944 69.816 68.868 0.006 0.000 0.994 3 T HN 0.618 nan 8.240 nan 0.000 0.547 4 K N 2.252 122.656 120.400 0.007 0.000 2.063 4 K HA -0.158 4.162 4.320 0.000 0.000 0.208 4 K C 1.681 178.285 176.600 0.006 0.000 1.048 4 K CA 1.770 58.061 56.287 0.006 0.000 0.928 4 K CB -0.247 32.255 32.500 0.003 0.000 0.713 4 K HN 0.560 nan 8.250 nan 0.000 0.442 5 D N 0.045 120.448 120.400 0.005 0.000 2.117 5 D HA -0.159 4.481 4.640 0.000 0.000 0.197 5 D C 1.914 178.219 176.300 0.007 0.000 0.987 5 D CA 0.927 54.930 54.000 0.005 0.000 0.829 5 D CB 0.004 40.806 40.800 0.004 0.000 0.961 5 D HN 0.317 nan 8.370 nan 0.000 0.460 6 Q N 0.448 120.253 119.800 0.007 0.000 2.124 6 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 6 Q C 2.600 178.607 176.000 0.011 0.000 0.977 6 Q CA 0.522 56.330 55.803 0.009 0.000 0.850 6 Q CB -0.208 28.535 28.738 0.008 0.000 0.901 6 Q HN 0.462 nan 8.270 nan 0.000 0.429 7 I N 0.432 121.009 120.570 0.013 0.000 2.226 7 I HA -0.249 3.921 4.170 0.000 0.000 0.245 7 I C 2.086 178.213 176.117 0.016 0.000 1.100 7 I CA 0.658 61.968 61.300 0.017 0.000 1.374 7 I CB -0.338 37.673 38.000 0.018 0.000 1.057 7 I HN 0.131 nan 8.210 nan 0.000 0.413 8 I N 0.853 121.430 120.570 0.012 0.000 2.179 8 I HA -0.274 3.896 4.170 0.000 0.000 0.242 8 I C 2.612 178.737 176.117 0.013 0.000 1.088 8 I CA 1.664 62.970 61.300 0.011 0.000 1.357 8 I CB -1.318 36.686 38.000 0.008 0.000 1.051 8 I HN 0.283 nan 8.210 nan 0.000 0.409 9 E N 1.354 121.561 120.200 0.011 0.000 2.153 9 E HA -0.141 4.209 4.350 0.000 0.000 0.194 9 E C 2.158 178.767 176.600 0.014 0.000 0.988 9 E CA 1.554 57.960 56.400 0.011 0.000 0.811 9 E CB -0.144 29.561 29.700 0.009 0.000 0.746 9 E HN 0.387 nan 8.360 nan 0.000 0.466 10 A N 0.076 122.905 122.820 0.016 0.000 1.858 10 A HA -0.145 4.175 4.320 0.000 0.000 0.216 10 A C 2.502 180.102 177.584 0.026 0.000 1.190 10 A CA 1.759 53.808 52.037 0.020 0.000 0.617 10 A CB -0.909 18.103 19.000 0.021 0.000 0.827 10 A HN 0.188 nan 8.150 nan 0.000 0.443 11 V N 0.034 119.963 119.914 0.026 0.000 2.392 11 V HA -0.275 3.845 4.120 0.000 0.000 0.249 11 V C 3.004 179.115 176.094 0.028 0.000 1.059 11 V CA 1.962 64.280 62.300 0.029 0.000 1.051 11 V CB -1.317 30.521 31.823 0.025 0.000 0.658 11 V HN 0.619 nan 8.190 nan 0.000 0.455 12 A N -0.289 122.544 122.820 0.022 0.000 2.019 12 A HA -0.003 4.317 4.320 0.000 0.000 0.219 12 A C 2.265 179.863 177.584 0.024 0.000 1.164 12 A CA 1.895 53.945 52.037 0.020 0.000 0.644 12 A CB -0.457 18.552 19.000 0.015 0.000 0.805 12 A HN 0.596 nan 8.150 nan 0.000 0.449 13 A N -1.624 121.212 122.820 0.026 0.000 2.147 13 A HA 0.358 4.678 4.320 0.000 0.000 0.211 13 A C 1.594 179.205 177.584 0.045 0.000 1.160 13 A CA 0.307 52.361 52.037 0.029 0.000 0.781 13 A CB -0.248 18.764 19.000 0.020 0.000 0.842 13 A HN 0.400 nan 8.150 nan 0.000 0.475 14 M N 0.261 119.892 119.600 0.052 0.000 1.727 14 M HA 0.222 4.702 4.480 0.000 0.000 0.109 14 M C 0.941 177.293 176.300 0.087 0.000 0.997 14 M CA 0.909 56.257 55.300 0.079 0.000 0.733 14 M CB -0.899 31.742 32.600 0.069 0.000 0.720 14 M HN 0.486 nan 8.290 nan 0.000 0.384 15 S N -2.097 113.654 115.700 0.084 0.000 2.661 15 S HA 0.486 4.956 4.470 0.000 0.000 0.268 15 S C 0.396 175.006 174.600 0.018 0.000 1.162 15 S CA -0.852 57.382 58.200 0.056 0.000 0.817 15 S CB 0.654 63.902 63.200 0.080 0.000 1.141 15 S HN 0.246 nan 8.310 nan 0.000 0.477 16 V N 1.455 121.365 119.914 -0.006 0.000 2.231 16 V HA -0.167 3.953 4.120 0.000 0.000 0.239 16 V C 2.666 178.735 176.094 -0.042 0.000 1.035 16 V CA 2.128 64.416 62.300 -0.021 0.000 0.989 16 V CB -0.796 31.011 31.823 -0.027 0.000 0.636 16 V HN 0.928 nan 8.190 nan 0.000 0.457 17 M N 0.246 119.797 119.600 -0.083 0.000 2.192 17 M HA -0.238 4.242 4.480 0.000 0.000 0.256 17 M C 2.000 178.237 176.300 -0.106 0.000 1.076 17 M CA 2.159 57.392 55.300 -0.112 0.000 1.075 17 M CB -1.368 31.124 32.600 -0.180 0.000 1.368 17 M HN 0.636 nan 8.290 nan 0.000 0.406 18 D N -0.790 119.550 120.400 -0.100 0.000 2.084 18 D HA -0.132 4.508 4.640 0.000 0.000 0.196 18 D C 1.854 178.164 176.300 0.017 0.000 0.985 18 D CA 1.524 55.514 54.000 -0.017 0.000 0.826 18 D CB -0.180 40.676 40.800 0.092 0.000 0.978 18 D HN 0.283 nan 8.370 nan 0.000 0.456 19 V N 0.483 120.408 119.914 0.018 0.000 2.913 19 V HA -0.131 3.989 4.120 0.000 0.000 0.260 19 V C 2.402 178.504 176.094 0.013 0.000 1.098 19 V CA 0.899 63.214 62.300 0.024 0.000 1.121 19 V CB 0.001 31.838 31.823 0.023 0.000 0.714 19 V HN 0.094 nan 8.190 nan 0.000 0.487 20 V N 0.038 119.949 119.914 -0.005 0.000 2.379 20 V HA -0.183 3.937 4.120 0.000 0.000 0.245 20 V C 2.362 178.453 176.094 -0.005 0.000 1.044 20 V CA 2.183 64.477 62.300 -0.009 0.000 1.036 20 V CB -0.594 31.212 31.823 -0.027 0.000 0.664 20 V HN 0.622 nan 8.190 nan 0.000 0.453 21 E N -0.169 120.025 120.200 -0.009 0.000 2.204 21 E HA -0.226 4.124 4.350 0.000 0.000 0.195 21 E C 2.002 178.610 176.600 0.013 0.000 0.990 21 E CA 1.073 57.472 56.400 -0.002 0.000 0.821 21 E CB -0.101 29.601 29.700 0.003 0.000 0.750 21 E HN 0.418 nan 8.360 nan 0.000 0.477 22 L N 1.088 122.324 121.223 0.022 0.000 2.022 22 L HA -0.079 4.261 4.340 0.000 0.000 0.204 22 L C 2.152 179.047 176.870 0.043 0.000 1.076 22 L CA 1.305 56.166 54.840 0.036 0.000 0.749 22 L CB -0.432 41.653 42.059 0.044 0.000 0.903 22 L HN 0.132 nan 8.230 nan 0.000 0.439 23 I N -1.279 119.315 120.570 0.039 0.000 2.454 23 I HA -0.150 4.020 4.170 0.000 0.000 0.254 23 I C 2.332 178.473 176.117 0.040 0.000 1.156 23 I CA 1.705 63.033 61.300 0.047 0.000 1.433 23 I CB -1.642 36.378 38.000 0.033 0.000 1.082 23 I HN 0.367 nan 8.210 nan 0.000 0.432 24 S N 1.296 117.010 115.700 0.022 0.000 2.395 24 S HA 0.179 4.649 4.470 0.000 0.000 0.225 24 S C 2.172 176.776 174.600 0.006 0.000 1.027 24 S CA 0.434 58.641 58.200 0.012 0.000 0.965 24 S CB -0.925 62.275 63.200 0.001 0.000 0.812 24 S HN 0.571 nan 8.310 nan 0.000 0.482 25 A N 2.148 124.970 122.820 0.003 0.000 1.929 25 A HA 0.167 4.487 4.320 0.000 0.000 0.216 25 A C 2.301 179.862 177.584 -0.038 0.000 1.176 25 A CA 1.394 53.418 52.037 -0.022 0.000 0.628 25 A CB -0.592 18.397 19.000 -0.019 0.000 0.816 25 A HN 0.480 nan 8.150 nan 0.000 0.444 26 M N -0.633 118.984 119.600 0.029 0.000 2.254 26 M HA -0.066 4.414 4.480 0.000 0.000 0.265 26 M C 1.958 178.342 176.300 0.140 0.000 1.066 26 M CA 1.497 56.873 55.300 0.127 0.000 1.123 26 M CB -1.186 31.566 32.600 0.254 0.000 1.388 26 M HN 0.694 nan 8.290 nan 0.000 0.425 27 E N 0.389 120.637 120.200 0.081 0.000 2.152 27 E HA -0.216 4.134 4.350 0.000 0.000 0.192 27 E C 1.807 178.426 176.600 0.031 0.000 0.983 27 E CA 1.042 57.483 56.400 0.068 0.000 0.818 27 E CB 0.251 29.977 29.700 0.043 0.000 0.758 27 E HN 0.344 nan 8.360 nan 0.000 0.467 28 E N 0.607 120.803 120.200 -0.007 0.000 2.230 28 E HA -0.120 4.230 4.350 0.000 0.000 0.192 28 E C 1.726 178.283 176.600 -0.072 0.000 0.987 28 E CA 0.993 57.374 56.400 -0.030 0.000 0.841 28 E CB 0.085 29.764 29.700 -0.035 0.000 0.783 28 E HN -0.003 nan 8.360 nan 0.000 0.481 29 K N -0.798 119.514 120.400 -0.146 0.000 2.020 29 K HA 0.076 4.396 4.320 0.000 0.000 0.206 29 K C 1.544 177.977 176.600 -0.279 0.000 1.038 29 K CA 1.365 57.470 56.287 -0.304 0.000 0.947 29 K CB -0.570 31.587 32.500 -0.571 0.000 0.744 29 K HN 0.093 nan 8.250 nan 0.000 0.442 30 F N -0.312 119.639 119.950 0.002 0.000 2.092 30 F HA 0.352 4.879 4.527 -0.000 0.000 0.286 30 F C 1.330 177.130 175.800 0.001 0.000 1.116 30 F CA 1.133 59.134 58.000 0.002 0.000 1.185 30 F CB -0.530 38.471 39.000 0.002 0.000 1.034 30 F HN 0.279 nan 8.300 nan 0.000 0.479 31 G N -1.193 107.735 108.800 0.213 0.000 2.347 31 G HA2 0.182 4.142 3.960 0.000 0.000 0.321 31 G HA3 0.182 4.142 3.960 0.000 0.000 0.321 31 G C 0.114 175.070 174.900 0.092 0.000 1.412 31 G CA -0.437 44.730 45.100 0.112 0.000 0.990 31 G HN 0.490 nan 8.290 nan 0.000 0.637 32 V N -1.650 118.297 119.914 0.056 0.000 2.867 32 V HA 0.033 4.153 4.120 0.000 0.000 0.260 32 V C 2.383 178.497 176.094 0.033 0.000 1.099 32 V CA 2.994 65.318 62.300 0.040 0.000 1.122 32 V CB -0.205 31.634 31.823 0.026 0.000 0.708 32 V HN 1.243 nan 8.190 nan 0.000 0.490 33 S N 0.435 116.156 115.700 0.035 0.000 2.371 33 S HA 0.182 4.652 4.470 0.000 0.000 0.219 33 S C 2.118 176.724 174.600 0.009 0.000 1.040 33 S CA 1.117 59.329 58.200 0.019 0.000 0.958 33 S CB -0.221 62.990 63.200 0.018 0.000 0.860 33 S HN 0.868 nan 8.310 nan 0.000 0.487 34 A N 1.230 124.063 122.820 0.021 0.000 1.897 34 A HA 0.404 4.724 4.320 0.000 0.000 0.215 34 A C 2.222 179.777 177.584 -0.049 0.000 1.181 34 A CA 1.466 53.482 52.037 -0.036 0.000 0.620 34 A CB -1.116 17.868 19.000 -0.027 0.000 0.821 34 A HN 0.733 nan 8.150 nan 0.000 0.443 35 A N -0.478 122.376 122.820 0.057 0.000 2.235 35 A HA 0.433 4.753 4.320 0.000 0.000 0.208 35 A C 2.085 179.690 177.584 0.034 0.000 1.172 35 A CA 1.169 53.254 52.037 0.080 0.000 0.786 35 A CB -0.674 18.423 19.000 0.162 0.000 0.804 35 A HN 0.861 nan 8.150 nan 0.000 0.479 36 A N -0.008 122.820 122.820 0.013 0.000 1.969 36 A HA 0.198 4.518 4.320 0.000 0.000 0.218 36 A C 2.392 179.973 177.584 -0.006 0.000 1.169 36 A CA 1.656 53.696 52.037 0.005 0.000 0.635 36 A CB -0.687 18.313 19.000 0.001 0.000 0.810 36 A HN 0.901 nan 8.150 nan 0.000 0.445 37 A N -0.689 122.118 122.820 -0.022 0.000 1.858 37 A HA -0.039 4.281 4.320 0.000 0.000 0.216 37 A C 2.310 179.884 177.584 -0.017 0.000 1.190 37 A CA 1.794 53.813 52.037 -0.029 0.000 0.617 37 A CB -1.093 17.875 19.000 -0.054 0.000 0.827 37 A HN 0.833 nan 8.150 nan 0.000 0.443 38 V N -0.426 119.482 119.914 -0.012 0.000 2.667 38 V HA -0.011 4.109 4.120 0.000 0.000 0.252 38 V C 2.621 178.724 176.094 0.014 0.000 1.065 38 V CA 1.934 64.238 62.300 0.006 0.000 1.083 38 V CB -0.531 31.306 31.823 0.024 0.000 0.692 38 V HN 0.584 nan 8.190 nan 0.000 0.468 39 A N -0.566 122.264 122.820 0.016 0.000 1.898 39 A HA -0.122 4.198 4.320 0.000 0.000 0.216 39 A C 2.343 179.932 177.584 0.009 0.000 1.181 39 A CA 1.928 53.974 52.037 0.016 0.000 0.620 39 A CB -0.761 18.250 19.000 0.019 0.000 0.819 39 A HN 0.551 nan 8.150 nan 0.000 0.442 40 V N -0.869 119.048 119.914 0.004 0.000 3.217 40 V HA 0.166 4.286 4.120 0.000 0.000 0.264 40 V C 2.168 178.262 176.094 0.001 0.000 1.135 40 V CA 1.644 63.945 62.300 0.001 0.000 1.142 40 V CB -0.064 31.758 31.823 -0.002 0.000 0.754 40 V HN 0.557 nan 8.190 nan 0.000 0.484 41 A N -0.925 121.896 122.820 0.002 0.000 2.085 41 A HA 0.495 4.815 4.320 0.000 0.000 0.208 41 A C 2.210 179.798 177.584 0.006 0.000 1.191 41 A CA 1.059 53.097 52.037 0.002 0.000 0.799 41 A CB -0.282 18.718 19.000 -0.001 0.000 0.877 41 A HN 0.625 nan 8.150 nan 0.000 0.473 42 A N 0.015 122.841 122.820 0.009 0.000 1.854 42 A HA 0.245 4.565 4.320 0.000 0.000 0.214 42 A C 2.383 179.972 177.584 0.009 0.000 1.192 42 A CA 1.695 53.739 52.037 0.012 0.000 0.611 42 A CB -1.488 17.522 19.000 0.016 0.000 0.832 42 A HN 0.737 nan 8.150 nan 0.000 0.442 43 G N 0.441 109.245 108.800 0.007 0.000 2.547 43 G HA2 -0.213 3.747 3.960 0.000 0.000 0.221 43 G HA3 -0.213 3.747 3.960 0.000 0.000 0.221 43 G C -0.876 174.027 174.900 0.004 0.000 1.140 43 G CA 1.282 46.385 45.100 0.004 0.000 0.760 43 G HN 0.502 nan 8.290 nan 0.000 0.583 44 P HA 0.082 nan 4.420 nan 0.000 0.299 44 P C 1.095 178.398 177.300 0.005 0.000 1.515 44 P CA 0.135 63.237 63.100 0.003 0.000 0.770 44 P CB -0.472 31.229 31.700 0.003 0.000 1.614 45 V N -2.636 117.282 119.914 0.006 0.000 3.458 45 V HA -0.046 4.074 4.120 0.000 0.000 0.318 45 V C 0.517 176.615 176.094 0.007 0.000 1.182 45 V CA -0.601 61.704 62.300 0.008 0.000 1.303 45 V CB -2.227 29.602 31.823 0.010 0.000 1.073 45 V HN 0.423 nan 8.190 nan 0.000 0.418 46 E N -0.430 119.773 120.200 0.005 0.000 0.706 46 E HA -0.198 4.152 4.350 0.000 0.000 0.354 46 E C 0.634 177.238 176.600 0.005 0.000 0.731 46 E CA 0.720 57.123 56.400 0.004 0.000 1.332 46 E CB -0.817 28.886 29.700 0.004 0.000 0.404 46 E HN 0.759 nan 8.360 nan 0.000 0.359 47 A N 3.459 126.280 122.820 0.001 0.000 1.773 47 A HA 0.543 4.863 4.320 0.000 0.000 0.210 47 A C 1.000 178.585 177.584 0.001 0.000 1.775 47 A CA 0.290 52.328 52.037 0.002 0.000 1.157 47 A CB -0.036 18.966 19.000 0.002 0.000 1.119 47 A HN 1.102 nan 8.150 nan 0.000 0.501 48 A N 1.301 124.122 122.820 0.000 0.000 2.496 48 A HA 0.467 4.787 4.320 0.000 0.000 0.278 48 A C 0.118 177.702 177.584 0.000 0.000 1.137 48 A CA 0.855 52.892 52.037 0.000 0.000 0.805 48 A CB -1.083 17.916 19.000 -0.001 0.000 1.077 48 A HN 0.636 nan 8.150 nan 0.000 0.513 49 E N 0.854 121.052 120.200 -0.003 0.000 2.399 49 E HA -0.185 4.165 4.350 0.000 0.000 0.273 49 E C 0.515 177.115 176.600 -0.001 0.000 1.059 49 E CA 0.898 57.296 56.400 -0.003 0.000 0.789 49 E CB -1.490 28.209 29.700 -0.002 0.000 1.327 49 E HN 1.016 nan 8.360 nan 0.000 0.398 50 E N 0.525 120.724 120.200 -0.001 0.000 2.372 50 E HA 0.179 4.529 4.350 0.000 0.000 0.201 50 E C -0.210 176.390 176.600 -0.000 0.000 0.938 50 E CA -0.290 56.110 56.400 0.000 0.000 0.944 50 E CB 0.240 29.941 29.700 0.002 0.000 0.937 50 E HN 0.071 nan 8.360 nan 0.000 0.495 51 K N 1.197 121.593 120.400 -0.007 0.000 7.036 51 K HA -0.142 4.178 4.320 0.000 0.000 0.759 51 K C -0.313 176.284 176.600 -0.005 0.000 2.417 51 K CA 1.081 57.364 56.287 -0.008 0.000 1.750 51 K CB -1.104 31.392 32.500 -0.007 0.000 1.984 51 K HN 0.618 nan 8.250 nan 0.000 0.300 52 T N -1.159 113.383 114.554 -0.019 0.000 2.538 52 T HA 0.423 4.773 4.350 0.000 0.000 0.216 52 T C 0.501 175.184 174.700 -0.029 0.000 0.763 52 T CA -0.406 61.679 62.100 -0.025 0.000 1.313 52 T CB 0.199 69.046 68.868 -0.035 0.000 1.592 52 T HN 0.604 nan 8.240 nan 0.000 0.466 53 E N -0.086 120.089 120.200 -0.042 0.000 2.649 53 E HA -0.059 4.291 4.350 0.000 0.000 0.280 53 E C -0.812 175.724 176.600 -0.107 0.000 1.216 53 E CA 0.176 56.513 56.400 -0.105 0.000 1.123 53 E CB 0.084 29.649 29.700 -0.225 0.000 1.095 53 E HN 0.381 nan 8.360 nan 0.000 0.478 54 F N -0.270 119.681 119.950 0.002 0.000 2.725 54 F HA 0.245 4.772 4.527 0.000 0.000 0.215 54 F C 0.651 176.452 175.800 0.001 0.000 1.181 54 F CA -0.302 57.699 58.000 0.002 0.000 0.982 54 F CB -0.364 38.637 39.000 0.002 0.000 2.121 54 F HN 0.425 nan 8.300 nan 0.000 0.589 55 D N -1.106 119.457 120.400 0.271 0.000 2.478 55 D HA 0.482 5.122 4.640 0.000 0.000 0.274 55 D C -0.873 175.483 176.300 0.094 0.000 1.234 55 D CA -0.031 54.045 54.000 0.127 0.000 1.069 55 D CB 0.720 41.568 40.800 0.079 0.000 1.113 55 D HN 0.008 nan 8.370 nan 0.000 0.571 56 V N 0.731 120.679 119.914 0.056 0.000 2.637 56 V HA 0.196 4.316 4.120 0.000 0.000 0.296 56 V C -0.160 175.950 176.094 0.026 0.000 1.118 56 V CA -0.408 61.916 62.300 0.041 0.000 1.230 56 V CB -0.379 31.465 31.823 0.035 0.000 1.360 56 V HN 0.403 nan 8.190 nan 0.000 0.620 57 I N 1.781 122.364 120.570 0.021 0.000 2.752 57 I HA 0.058 4.228 4.170 0.000 0.000 0.287 57 I C 0.170 176.292 176.117 0.009 0.000 1.188 57 I CA 0.069 61.376 61.300 0.011 0.000 1.427 57 I CB 1.105 39.106 38.000 0.003 0.000 1.365 57 I HN 0.277 nan 8.210 nan 0.000 0.585 58 L N 7.879 129.106 121.223 0.007 0.000 2.407 58 L HA 0.212 4.552 4.340 0.000 0.000 0.261 58 L C 1.084 177.956 176.870 0.003 0.000 1.108 58 L CA 0.068 54.912 54.840 0.006 0.000 0.995 58 L CB -0.064 41.999 42.059 0.006 0.000 1.349 58 L HN 0.457 nan 8.230 nan 0.000 0.423 59 K N 2.827 123.228 120.400 0.002 0.000 2.089 59 K HA -0.034 4.286 4.320 0.000 0.000 0.210 59 K C 0.403 177.003 176.600 -0.000 0.000 1.048 59 K CA 1.490 57.777 56.287 -0.001 0.000 0.926 59 K CB -0.073 32.426 32.500 -0.001 0.000 0.714 59 K HN 0.660 nan 8.250 nan 0.000 0.448 60 A N -1.528 121.293 122.820 0.001 0.000 2.565 60 A HA 0.570 4.890 4.320 0.000 0.000 0.298 60 A C -0.212 177.373 177.584 0.002 0.000 1.062 60 A CA -0.157 51.881 52.037 0.001 0.000 0.723 60 A CB 1.312 20.312 19.000 0.001 0.000 1.282 60 A HN 0.054 nan 8.150 nan 0.000 0.400 61 A N 1.135 123.956 122.820 0.002 0.000 2.169 61 A HA 0.498 4.818 4.320 0.000 0.000 0.212 61 A C 1.843 179.428 177.584 0.002 0.000 1.153 61 A CA 1.758 53.796 52.037 0.003 0.000 0.756 61 A CB -0.910 18.092 19.000 0.003 0.000 0.813 61 A HN 2.986 nan 8.150 nan 0.000 0.471 62 G N -1.251 107.550 108.800 0.002 0.000 2.539 62 G HA2 0.033 3.993 3.960 0.000 0.000 0.256 62 G HA3 0.033 3.993 3.960 0.000 0.000 0.256 62 G C 1.078 175.979 174.900 0.001 0.000 1.233 62 G CA 0.568 45.669 45.100 0.002 0.000 0.936 62 G HN 1.414 nan 8.290 nan 0.000 0.571 63 A N -0.543 122.278 122.820 0.001 0.000 2.147 63 A HA 0.300 4.620 4.320 0.000 0.000 0.211 63 A C 1.276 178.861 177.584 0.001 0.000 1.160 63 A CA 1.206 53.244 52.037 0.001 0.000 0.781 63 A CB -0.060 18.941 19.000 0.001 0.000 0.842 63 A HN 0.586 nan 8.150 nan 0.000 0.475 64 N N 0.683 119.384 118.700 0.002 0.000 3.324 64 N HA 0.075 4.815 4.740 0.000 0.000 0.302 64 N C 0.741 176.252 175.510 0.002 0.000 1.360 64 N CA -0.000 53.051 53.050 0.002 0.000 1.190 64 N CB 0.881 39.370 38.487 0.002 0.000 1.462 64 N HN 0.560 nan 8.380 nan 0.000 0.532 65 K N 0.402 120.803 120.400 0.002 0.000 1.991 65 K HA -0.110 4.210 4.320 0.000 0.000 0.212 65 K C 1.685 178.286 176.600 0.002 0.000 1.049 65 K CA 1.168 57.456 56.287 0.002 0.000 0.932 65 K CB -0.163 32.338 32.500 0.002 0.000 0.717 65 K HN 0.088 nan 8.250 nan 0.000 0.441 66 V N 1.180 121.095 119.914 0.002 0.000 2.380 66 V HA -0.275 3.845 4.120 0.000 0.000 0.251 66 V C 2.190 178.286 176.094 0.002 0.000 1.063 66 V CA 2.307 64.608 62.300 0.002 0.000 1.055 66 V CB -0.576 31.248 31.823 0.002 0.000 0.657 66 V HN 0.517 nan 8.190 nan 0.000 0.455 67 A N -0.590 122.231 122.820 0.002 0.000 1.877 67 A HA -0.133 4.187 4.320 0.000 0.000 0.216 67 A C 2.318 179.904 177.584 0.003 0.000 1.186 67 A CA 2.178 54.217 52.037 0.003 0.000 0.620 67 A CB -0.823 18.179 19.000 0.003 0.000 0.822 67 A HN 0.485 nan 8.150 nan 0.000 0.443 68 V N 0.794 120.710 119.914 0.003 0.000 2.490 68 V HA -0.233 3.887 4.120 0.000 0.000 0.250 68 V C 2.414 178.510 176.094 0.004 0.000 1.061 68 V CA 1.502 63.804 62.300 0.004 0.000 1.064 68 V CB -0.781 31.044 31.823 0.004 0.000 0.670 68 V HN 0.489 nan 8.190 nan 0.000 0.461 69 I N 0.457 121.030 120.570 0.003 0.000 2.127 69 I HA -0.246 3.924 4.170 0.000 0.000 0.241 69 I C 2.452 178.571 176.117 0.003 0.000 1.075 69 I CA 1.777 63.079 61.300 0.003 0.000 1.334 69 I CB -1.297 36.705 38.000 0.003 0.000 1.040 69 I HN 0.375 nan 8.210 nan 0.000 0.405 70 K N 1.085 121.487 120.400 0.003 0.000 2.034 70 K HA -0.215 4.105 4.320 0.000 0.000 0.214 70 K C 2.236 178.838 176.600 0.003 0.000 1.051 70 K CA 1.992 58.281 56.287 0.003 0.000 0.931 70 K CB -0.438 32.063 32.500 0.003 0.000 0.715 70 K HN 0.346 nan 8.250 nan 0.000 0.446 71 A N 1.167 123.989 122.820 0.004 0.000 1.883 71 A HA -0.163 4.157 4.320 0.000 0.000 0.217 71 A C 2.465 180.052 177.584 0.005 0.000 1.186 71 A CA 1.889 53.929 52.037 0.004 0.000 0.624 71 A CB -0.844 18.159 19.000 0.005 0.000 0.822 71 A HN 0.110 nan 8.150 nan 0.000 0.444 72 V N 0.030 119.947 119.914 0.005 0.000 2.407 72 V HA -0.271 3.849 4.120 0.000 0.000 0.248 72 V C 2.579 178.676 176.094 0.005 0.000 1.055 72 V CA 2.183 64.487 62.300 0.006 0.000 1.049 72 V CB -0.908 30.918 31.823 0.006 0.000 0.662 72 V HN 0.532 nan 8.190 nan 0.000 0.455 73 R N 0.381 120.883 120.500 0.004 0.000 2.105 73 R HA -0.102 4.238 4.340 0.000 0.000 0.239 73 R C 2.388 178.690 176.300 0.003 0.000 1.135 73 R CA 1.502 57.604 56.100 0.003 0.000 0.967 73 R CB -0.642 29.660 30.300 0.003 0.000 0.861 73 R HN 0.590 nan 8.270 nan 0.000 0.442 74 G N 0.052 108.854 108.800 0.003 0.000 2.539 74 G HA2 -0.040 3.920 3.960 0.000 0.000 0.215 74 G HA3 -0.040 3.920 3.960 0.000 0.000 0.215 74 G C 1.417 176.319 174.900 0.003 0.000 1.141 74 G CA 0.485 45.587 45.100 0.003 0.000 0.806 74 G HN 0.357 nan 8.290 nan 0.000 0.533 75 A N 0.914 123.737 122.820 0.004 0.000 1.874 75 A HA 0.075 4.395 4.320 0.000 0.000 0.214 75 A C 2.509 180.096 177.584 0.005 0.000 1.189 75 A CA 2.298 54.338 52.037 0.005 0.000 0.615 75 A CB -0.788 18.215 19.000 0.006 0.000 0.830 75 A HN 0.442 nan 8.150 nan 0.000 0.443 76 T N -4.277 110.280 114.554 0.005 0.000 3.129 76 T HA 0.388 4.738 4.350 0.000 0.000 0.251 76 T C 1.461 176.164 174.700 0.004 0.000 1.117 76 T CA 1.097 63.200 62.100 0.005 0.000 1.034 76 T CB 0.068 68.939 68.868 0.006 0.000 0.968 76 T HN 1.653 nan 8.240 nan 0.000 0.526 77 G N 1.503 110.305 108.800 0.004 0.000 2.228 77 G HA2 -0.272 3.688 3.960 0.000 0.000 0.270 77 G HA3 -0.272 3.688 3.960 0.000 0.000 0.270 77 G C 0.101 175.003 174.900 0.003 0.000 0.976 77 G CA 0.449 45.551 45.100 0.003 0.000 0.636 77 G HN 0.649 nan 8.290 nan 0.000 0.542 78 L N 1.013 122.238 121.223 0.003 0.000 2.485 78 L HA 0.453 4.793 4.340 0.000 0.000 0.275 78 L C 1.848 178.720 176.870 0.003 0.000 1.207 78 L CA 0.178 55.020 54.840 0.003 0.000 0.855 78 L CB 0.167 42.228 42.059 0.004 0.000 1.114 78 L HN 0.261 nan 8.230 nan 0.000 0.485 79 G N 1.378 110.180 108.800 0.003 0.000 2.447 79 G HA2 0.092 4.052 3.960 0.000 0.000 0.269 79 G HA3 0.092 4.052 3.960 0.000 0.000 0.269 79 G C 0.652 175.553 174.900 0.002 0.000 1.455 79 G CA -0.330 44.772 45.100 0.002 0.000 1.061 79 G HN 0.572 nan 8.290 nan 0.000 0.545 80 L N 0.509 121.733 121.223 0.002 0.000 1.961 80 L HA 0.013 4.353 4.340 0.000 0.000 0.209 80 L C 3.028 179.899 176.870 0.002 0.000 1.075 80 L CA 2.831 57.672 54.840 0.002 0.000 0.749 80 L CB -0.837 41.223 42.059 0.002 0.000 0.890 80 L HN 0.743 nan 8.230 nan 0.000 0.433 81 K N -1.090 119.311 120.400 0.002 0.000 2.286 81 K HA -0.236 4.084 4.320 0.000 0.000 0.203 81 K C 1.567 178.168 176.600 0.002 0.000 1.045 81 K CA 1.620 57.908 56.287 0.002 0.000 0.935 81 K CB -0.361 32.140 32.500 0.002 0.000 0.737 81 K HN 0.348 nan 8.250 nan 0.000 0.460 82 E N 1.751 121.953 120.200 0.002 0.000 1.997 82 E HA -0.137 4.213 4.350 0.000 0.000 0.201 82 E C 2.215 178.817 176.600 0.003 0.000 1.011 82 E CA 1.893 58.294 56.400 0.003 0.000 0.847 82 E CB -0.777 28.925 29.700 0.003 0.000 0.787 82 E HN 0.451 nan 8.360 nan 0.000 0.472 83 A N 0.882 123.704 122.820 0.003 0.000 2.032 83 A HA -0.309 4.011 4.320 0.000 0.000 0.221 83 A C 1.935 179.520 177.584 0.003 0.000 1.165 83 A CA 2.137 54.176 52.037 0.004 0.000 0.645 83 A CB -0.583 18.419 19.000 0.004 0.000 0.807 83 A HN 0.133 nan 8.150 nan 0.000 0.453 84 K N 0.603 121.004 120.400 0.003 0.000 1.998 84 K HA -0.256 4.064 4.320 0.000 0.000 0.228 84 K C 1.871 178.473 176.600 0.002 0.000 1.053 84 K CA 2.385 58.673 56.287 0.002 0.000 0.988 84 K CB -0.554 31.948 32.500 0.002 0.000 0.735 84 K HN 0.506 nan 8.250 nan 0.000 0.448 85 D N -0.376 120.026 120.400 0.002 0.000 2.117 85 D HA -0.143 4.497 4.640 0.000 0.000 0.198 85 D C 1.753 178.055 176.300 0.003 0.000 0.982 85 D CA 0.888 54.889 54.000 0.002 0.000 0.828 85 D CB -0.073 40.728 40.800 0.002 0.000 0.967 85 D HN 0.220 nan 8.370 nan 0.000 0.464 86 L N 0.365 121.590 121.223 0.003 0.000 2.642 86 L HA -0.060 4.280 4.340 0.000 0.000 0.236 86 L C 1.485 178.357 176.870 0.004 0.000 1.169 86 L CA 0.774 55.617 54.840 0.004 0.000 0.851 86 L CB 0.138 42.200 42.059 0.005 0.000 0.968 86 L HN -0.043 nan 8.230 nan 0.000 0.453 87 V N -2.567 117.349 119.914 0.004 0.000 3.251 87 V HA 0.055 4.175 4.120 0.000 0.000 0.239 87 V C 1.904 178.000 176.094 0.003 0.000 1.332 87 V CA 0.371 62.673 62.300 0.004 0.000 1.224 87 V CB 0.381 32.206 31.823 0.004 0.000 1.004 87 V HN 0.276 nan 8.190 nan 0.000 0.464 88 E N 1.046 121.248 120.200 0.002 0.000 1.999 88 E HA -0.148 4.202 4.350 0.000 0.000 0.194 88 E C 2.009 178.610 176.600 0.001 0.000 0.995 88 E CA 1.674 58.075 56.400 0.002 0.000 0.825 88 E CB -0.262 29.439 29.700 0.002 0.000 0.777 88 E HN 0.373 nan 8.360 nan 0.000 0.459 89 S N -0.093 115.608 115.700 0.001 0.000 2.584 89 S HA 0.061 4.531 4.470 0.000 0.000 0.240 89 S C 0.683 175.284 174.600 0.001 0.000 0.975 89 S CA 0.457 58.658 58.200 0.001 0.000 0.949 89 S CB -0.117 63.083 63.200 0.001 0.000 0.761 89 S HN 0.468 nan 8.310 nan 0.000 0.536 90 A N 0.916 123.737 122.820 0.001 0.000 2.667 90 A HA -0.120 4.200 4.320 0.000 0.000 0.298 90 A C -1.042 176.543 177.584 0.002 0.000 1.483 90 A CA 0.482 52.520 52.037 0.002 0.000 0.738 90 A CB -2.147 16.854 19.000 0.001 0.000 1.067 90 A HN 0.403 nan 8.150 nan 0.000 0.451 91 P HA 0.096 nan 4.420 nan 0.000 0.226 91 P C 1.534 178.836 177.300 0.003 0.000 1.146 91 P CA 2.120 65.222 63.100 0.003 0.000 0.773 91 P CB 0.002 31.704 31.700 0.003 0.000 0.772 92 A N -1.056 121.766 122.820 0.004 0.000 1.344 92 A HA -0.319 4.001 4.320 0.000 0.000 0.222 92 A C 1.315 178.904 177.584 0.009 0.000 0.391 92 A CA 1.107 53.148 52.037 0.006 0.000 1.096 92 A CB -2.568 16.434 19.000 0.003 0.000 1.468 92 A HN 0.445 nan 8.150 nan 0.000 0.722 93 A N 0.293 123.119 122.820 0.009 0.000 2.625 93 A HA 0.353 4.673 4.320 0.000 0.000 0.289 93 A C 1.205 178.797 177.584 0.012 0.000 1.411 93 A CA 1.023 53.067 52.037 0.012 0.000 1.035 93 A CB -0.476 18.530 19.000 0.010 0.000 0.992 93 A HN 1.558 nan 8.150 nan 0.000 0.580 94 L N 1.860 123.092 121.223 0.015 0.000 2.117 94 L HA 0.336 4.676 4.340 0.000 0.000 0.200 94 L C 0.892 177.770 176.870 0.014 0.000 1.110 94 L CA 1.855 56.704 54.840 0.014 0.000 0.774 94 L CB -0.389 41.680 42.059 0.016 0.000 0.934 94 L HN 0.716 nan 8.230 nan 0.000 0.456 95 K N 0.718 121.129 120.400 0.017 0.000 2.588 95 K HA 0.210 4.530 4.320 0.000 0.000 0.250 95 K C -1.330 175.282 176.600 0.020 0.000 0.972 95 K CA -0.397 55.900 56.287 0.016 0.000 0.821 95 K CB 1.298 33.806 32.500 0.013 0.000 1.249 95 K HN 0.302 nan 8.250 nan 0.000 0.442 96 E N 2.529 122.741 120.200 0.019 0.000 2.134 96 E HA 0.528 4.878 4.350 0.000 0.000 0.278 96 E C 0.082 176.692 176.600 0.017 0.000 0.959 96 E CA -1.070 55.344 56.400 0.023 0.000 0.783 96 E CB 1.497 31.211 29.700 0.023 0.000 1.095 96 E HN 0.784 nan 8.360 nan 0.000 0.399 97 G N 1.771 110.581 108.800 0.016 0.000 2.467 97 G HA2 0.067 4.027 3.960 0.000 0.000 0.226 97 G HA3 0.067 4.027 3.960 0.000 0.000 0.226 97 G C -0.397 174.503 174.900 -0.000 0.000 1.162 97 G CA -0.228 44.876 45.100 0.007 0.000 0.838 97 G HN 0.859 nan 8.290 nan 0.000 0.498 98 V N -2.402 117.510 119.914 -0.004 0.000 3.181 98 V HA 0.998 5.118 4.120 0.000 0.000 0.308 98 V C 0.356 176.424 176.094 -0.043 0.000 1.214 98 V CA 0.092 62.383 62.300 -0.016 0.000 1.053 98 V CB 1.514 33.333 31.823 -0.007 0.000 1.069 98 V HN 1.352 nan 8.190 nan 0.000 0.441 99 S N 0.339 116.005 115.700 -0.058 0.000 2.694 99 S HA 0.595 5.065 4.470 0.000 0.000 0.286 99 S C 0.886 175.417 174.600 -0.115 0.000 1.080 99 S CA 0.173 58.311 58.200 -0.102 0.000 0.953 99 S CB 1.231 64.380 63.200 -0.084 0.000 1.313 99 S HN 1.045 nan 8.310 nan 0.000 0.555 100 K N 1.138 121.456 120.400 -0.137 0.000 1.963 100 K HA -0.121 4.199 4.320 0.000 0.000 0.216 100 K C 1.791 178.357 176.600 -0.057 0.000 1.045 100 K CA 2.224 58.442 56.287 -0.114 0.000 0.954 100 K CB -1.208 31.227 32.500 -0.109 0.000 0.732 100 K HN 0.680 nan 8.250 nan 0.000 0.442 101 D N 0.120 120.493 120.400 -0.046 0.000 2.239 101 D HA -0.209 4.431 4.640 0.000 0.000 0.202 101 D C 0.931 177.219 176.300 -0.020 0.000 0.993 101 D CA 1.315 55.298 54.000 -0.027 0.000 0.874 101 D CB -0.018 40.767 40.800 -0.025 0.000 0.922 101 D HN 0.334 nan 8.370 nan 0.000 0.464 102 D N -0.047 120.337 120.400 -0.026 0.000 2.165 102 D HA -0.012 4.628 4.640 0.000 0.000 0.213 102 D C 2.074 178.370 176.300 -0.007 0.000 0.983 102 D CA 1.130 55.121 54.000 -0.016 0.000 0.881 102 D CB -0.557 40.232 40.800 -0.019 0.000 1.028 102 D HN 0.195 nan 8.370 nan 0.000 0.457 103 A N 1.124 123.939 122.820 -0.008 0.000 1.948 103 A HA -0.246 4.074 4.320 0.000 0.000 0.220 103 A C 2.090 179.689 177.584 0.024 0.000 1.177 103 A CA 2.101 54.148 52.037 0.016 0.000 0.636 103 A CB -0.596 18.422 19.000 0.029 0.000 0.815 103 A HN 0.162 nan 8.150 nan 0.000 0.449 104 E N -0.033 120.175 120.200 0.013 0.000 2.110 104 E HA -0.041 4.309 4.350 0.000 0.000 0.193 104 E C 2.005 178.614 176.600 0.014 0.000 0.988 104 E CA 1.485 57.896 56.400 0.019 0.000 0.804 104 E CB -0.402 29.303 29.700 0.008 0.000 0.745 104 E HN 0.505 nan 8.360 nan 0.000 0.458 105 A N 0.215 123.039 122.820 0.007 0.000 1.897 105 A HA -0.061 4.259 4.320 0.000 0.000 0.215 105 A C 2.239 179.828 177.584 0.009 0.000 1.181 105 A CA 1.121 53.162 52.037 0.006 0.000 0.620 105 A CB -0.654 18.347 19.000 0.001 0.000 0.821 105 A HN 0.309 nan 8.150 nan 0.000 0.443 106 L N -0.363 120.866 121.223 0.011 0.000 2.079 106 L HA -0.228 4.112 4.340 0.000 0.000 0.210 106 L C 2.634 179.514 176.870 0.016 0.000 1.081 106 L CA 2.000 56.848 54.840 0.013 0.000 0.752 106 L CB -0.480 41.589 42.059 0.016 0.000 0.896 106 L HN 0.488 nan 8.230 nan 0.000 0.433 107 K N 0.825 121.238 120.400 0.021 0.000 2.025 107 K HA -0.257 4.063 4.320 0.000 0.000 0.207 107 K C 2.273 178.883 176.600 0.017 0.000 1.049 107 K CA 1.608 57.909 56.287 0.023 0.000 0.933 107 K CB 0.039 32.558 32.500 0.032 0.000 0.714 107 K HN -0.063 nan 8.250 nan 0.000 0.438 108 K N 0.968 121.377 120.400 0.015 0.000 2.044 108 K HA -0.125 4.195 4.320 0.000 0.000 0.210 108 K C 1.812 178.418 176.600 0.009 0.000 1.049 108 K CA 1.863 58.156 56.287 0.011 0.000 0.927 108 K CB -0.710 31.795 32.500 0.009 0.000 0.713 108 K HN 0.269 nan 8.250 nan 0.000 0.443 109 A N 0.671 123.497 122.820 0.008 0.000 1.917 109 A HA -0.154 4.166 4.320 0.000 0.000 0.219 109 A C 2.302 179.890 177.584 0.007 0.000 1.182 109 A CA 1.938 53.979 52.037 0.007 0.000 0.633 109 A CB -0.767 18.237 19.000 0.007 0.000 0.819 109 A HN 0.350 nan 8.150 nan 0.000 0.448 110 L N -1.038 120.191 121.223 0.009 0.000 2.072 110 L HA -0.160 4.180 4.340 0.000 0.000 0.205 110 L C 2.579 179.454 176.870 0.008 0.000 1.079 110 L CA 1.440 56.285 54.840 0.008 0.000 0.752 110 L CB -0.711 41.355 42.059 0.010 0.000 0.906 110 L HN 0.471 nan 8.230 nan 0.000 0.436 111 E N 0.364 120.570 120.200 0.009 0.000 2.118 111 E HA -0.247 4.103 4.350 0.000 0.000 0.195 111 E C 1.992 178.595 176.600 0.006 0.000 0.992 111 E CA 1.265 57.670 56.400 0.008 0.000 0.804 111 E CB -0.085 29.620 29.700 0.009 0.000 0.741 111 E HN 0.551 nan 8.360 nan 0.000 0.458 112 E N 0.528 120.732 120.200 0.006 0.000 2.153 112 E HA -0.141 4.209 4.350 0.000 0.000 0.194 112 E C 1.781 178.383 176.600 0.004 0.000 0.988 112 E CA 0.857 57.259 56.400 0.005 0.000 0.811 112 E CB -0.063 29.639 29.700 0.004 0.000 0.746 112 E HN 0.192 nan 8.360 nan 0.000 0.466 113 A N 0.522 123.345 122.820 0.004 0.000 2.235 113 A HA 0.244 4.564 4.320 0.000 0.000 0.208 113 A C 1.459 179.045 177.584 0.004 0.000 1.172 113 A CA 0.699 52.738 52.037 0.004 0.000 0.786 113 A CB -0.379 18.624 19.000 0.004 0.000 0.804 113 A HN 0.296 nan 8.150 nan 0.000 0.479 114 G N -1.878 106.925 108.800 0.004 0.000 2.248 114 G HA2 0.201 4.161 3.960 0.000 0.000 0.252 114 G HA3 0.201 4.161 3.960 0.000 0.000 0.252 114 G C 0.054 174.956 174.900 0.004 0.000 1.085 114 G CA 0.237 45.339 45.100 0.004 0.000 0.845 114 G HN 1.660 nan 8.290 nan 0.000 0.494 115 A N -0.329 122.494 122.820 0.005 0.000 2.343 115 A HA 0.795 5.115 4.320 0.000 0.000 0.316 115 A C 0.016 177.603 177.584 0.005 0.000 1.104 115 A CA -0.189 51.851 52.037 0.005 0.000 0.768 115 A CB 1.204 20.207 19.000 0.005 0.000 1.213 115 A HN 0.601 nan 8.150 nan 0.000 0.456 116 E N 2.167 122.370 120.200 0.005 0.000 2.129 116 E HA 0.465 4.816 4.350 0.000 0.000 0.283 116 E C -1.173 175.430 176.600 0.006 0.000 1.080 116 E CA -0.122 56.280 56.400 0.005 0.000 0.867 116 E CB 0.580 30.282 29.700 0.003 0.000 1.056 116 E HN 0.394 nan 8.360 nan 0.000 0.404 117 V N 4.941 124.860 119.914 0.008 0.000 2.680 117 V HA 0.290 4.410 4.120 0.000 0.000 0.309 117 V C -0.283 175.819 176.094 0.012 0.000 1.052 117 V CA -0.799 61.508 62.300 0.011 0.000 0.908 117 V CB 1.822 33.655 31.823 0.016 0.000 1.001 117 V HN 0.774 nan 8.190 nan 0.000 0.431 118 E N 2.932 123.138 120.200 0.010 0.000 2.235 118 E HA 0.789 5.139 4.350 0.000 0.000 0.265 118 E C -1.621 174.989 176.600 0.017 0.000 0.940 118 E CA -0.898 55.505 56.400 0.006 0.000 0.819 118 E CB 2.428 32.121 29.700 -0.011 0.000 1.206 118 E HN 0.268 nan 8.360 nan 0.000 0.409 119 V N 2.194 122.120 119.914 0.020 0.000 2.357 119 V HA 0.308 4.428 4.120 0.000 0.000 0.281 119 V C -0.383 175.669 176.094 -0.071 0.000 1.015 119 V CA -0.665 61.672 62.300 0.062 0.000 0.827 119 V CB 0.752 32.668 31.823 0.155 0.000 1.018 119 V HN 0.626 nan 8.190 nan 0.000 0.432 120 K N 0.000 120.256 120.400 -0.239 0.000 2.780 120 K HA 0.000 4.320 4.320 0.000 0.000 0.191 120 K CA 0.000 55.947 56.287 -0.567 0.000 0.838 120 K CB 0.000 32.318 32.500 -0.304 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543