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 1tf1_1_C DATA FIRST_RESID 5 DATA SEQUENCE LYFQGHMDVL SVAGPFMRRL MLLSGETVNV AIRNGNEAVL IGQLECKSMV DATA SEQUENCE RMCAPLGSRL PLHASGAGKA LLYPLAEEEL MSIILQTGLQ QFTPTTLVDM DATA SEQUENCE PTLLKDLEQA RELGYTVDKE EHVVGLNCIA SAIYDDVGSV VAAISISGPS DATA SEQUENCE SRLTEDRFVS QGELVRDTAR DISTALGLK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.662 176.870 -0.347 0.000 1.165 5 L CA 0.000 54.643 54.840 -0.329 0.000 0.813 5 L CB 0.000 41.888 42.059 -0.286 0.000 0.961 6 Y N 2.175 122.418 120.300 -0.095 0.000 3.133 6 Y HA -0.197 4.355 4.550 0.003 0.000 0.351 6 Y C 1.158 176.890 175.900 -0.280 0.000 1.271 6 Y CA 0.389 58.421 58.100 -0.113 0.000 1.471 6 Y CB -0.517 37.919 38.460 -0.040 0.000 1.282 6 Y HN 0.545 nan 8.280 nan 0.000 0.656 7 F N 1.025 120.950 119.950 -0.043 0.000 2.171 7 F HA -0.178 4.348 4.527 -0.001 0.000 0.300 7 F C 2.395 178.168 175.800 -0.047 0.000 1.090 7 F CA 2.077 59.998 58.000 -0.132 0.000 1.293 7 F CB -0.466 38.516 39.000 -0.031 0.000 1.013 7 F HN 0.738 nan 8.300 nan 0.000 0.486 8 Q N 0.445 120.265 119.800 0.033 0.000 2.112 8 Q HA -0.121 4.220 4.340 0.000 0.000 0.206 8 Q C 2.388 178.355 176.000 -0.054 0.000 0.987 8 Q CA 2.269 58.007 55.803 -0.108 0.000 0.858 8 Q CB -1.152 27.406 28.738 -0.301 0.000 0.905 8 Q HN 0.431 nan 8.270 nan 0.000 0.420 9 G N -0.908 107.976 108.800 0.139 0.000 2.421 9 G HA2 -0.276 3.685 3.960 0.000 0.000 0.216 9 G HA3 -0.276 3.685 3.960 0.000 0.000 0.216 9 G C 1.038 176.000 174.900 0.104 0.000 1.171 9 G CA 1.027 46.224 45.100 0.162 0.000 0.775 9 G HN 0.623 nan 8.290 nan 0.000 0.543 10 H N -0.582 118.448 119.070 -0.067 0.000 2.352 10 H HA -0.049 4.507 4.556 0.000 0.000 0.299 10 H C 2.797 177.989 175.328 -0.227 0.000 1.097 10 H CA 1.072 57.028 56.048 -0.154 0.000 1.311 10 H CB -0.008 29.637 29.762 -0.194 0.000 1.377 10 H HN 0.185 nan 8.280 nan 0.000 0.504 11 M N 0.721 120.178 119.600 -0.239 0.000 2.159 11 M HA -0.149 4.331 4.480 0.000 0.000 0.263 11 M C 1.445 177.684 176.300 -0.102 0.000 1.063 11 M CA 1.145 56.295 55.300 -0.249 0.000 1.110 11 M CB -0.526 31.862 32.600 -0.353 0.000 1.374 11 M HN 0.274 nan 8.290 nan 0.000 0.411 12 D N 0.130 120.492 120.400 -0.062 0.000 2.117 12 D HA -0.093 4.547 4.640 0.000 0.000 0.197 12 D C 2.279 178.577 176.300 -0.004 0.000 0.987 12 D CA 1.038 55.027 54.000 -0.020 0.000 0.829 12 D CB -0.231 40.570 40.800 0.001 0.000 0.961 12 D HN 0.142 nan 8.370 nan 0.000 0.460 13 V N 1.223 121.136 119.914 -0.001 0.000 2.295 13 V HA -0.210 3.910 4.120 0.000 0.000 0.246 13 V C 2.658 178.749 176.094 -0.005 0.000 1.049 13 V CA 1.161 63.459 62.300 -0.005 0.000 1.024 13 V CB -0.481 31.333 31.823 -0.015 0.000 0.648 13 V HN 0.198 nan 8.190 nan 0.000 0.447 14 L N 0.835 122.045 121.223 -0.021 0.000 2.131 14 L HA -0.158 4.182 4.340 0.000 0.000 0.210 14 L C 2.744 179.618 176.870 0.006 0.000 1.092 14 L CA 1.716 56.547 54.840 -0.014 0.000 0.759 14 L CB -0.805 41.233 42.059 -0.035 0.000 0.903 14 L HN 0.580 nan 8.230 nan 0.000 0.435 15 S N 0.105 115.805 115.700 0.001 0.000 2.382 15 S HA -0.152 4.318 4.470 0.000 0.000 0.228 15 S C 1.806 176.432 174.600 0.044 0.000 1.027 15 S CA 1.375 59.583 58.200 0.014 0.000 0.991 15 S CB -0.742 62.461 63.200 0.005 0.000 0.823 15 S HN 0.366 nan 8.310 nan 0.000 0.469 16 V N -1.312 118.642 119.914 0.066 0.000 3.471 16 V HA 0.582 4.702 4.120 0.000 0.000 0.258 16 V C 2.480 178.712 176.094 0.231 0.000 1.192 16 V CA 0.544 62.925 62.300 0.134 0.000 1.116 16 V CB -0.941 30.960 31.823 0.129 0.000 0.792 16 V HN 0.511 nan 8.190 nan 0.000 0.459 17 A N 1.705 124.618 122.820 0.155 0.000 1.969 17 A HA 0.123 4.443 4.320 0.000 0.000 0.218 17 A C 2.359 180.063 177.584 0.200 0.000 1.169 17 A CA 1.744 53.897 52.037 0.193 0.000 0.635 17 A CB -1.445 17.601 19.000 0.076 0.000 0.810 17 A HN 0.742 nan 8.150 nan 0.000 0.445 18 G N 0.811 109.671 108.800 0.099 0.000 2.766 18 G HA2 -0.311 3.649 3.960 0.000 0.000 0.222 18 G HA3 -0.311 3.649 3.960 0.000 0.000 0.222 18 G C -0.167 174.731 174.900 -0.003 0.000 1.225 18 G CA 1.574 46.698 45.100 0.039 0.000 0.784 18 G HN 0.492 nan 8.290 nan 0.000 0.631 19 P HA -0.088 nan 4.420 nan 0.000 0.216 19 P C 1.513 178.643 177.300 -0.283 0.000 1.150 19 P CA 1.102 64.050 63.100 -0.254 0.000 0.843 19 P CB -0.192 31.241 31.700 -0.445 0.000 0.787 20 F N -1.814 118.133 119.950 -0.005 0.000 2.206 20 F HA -0.047 4.480 4.527 -0.001 0.000 0.298 20 F C 2.445 178.241 175.800 -0.008 0.000 1.090 20 F CA 1.161 59.158 58.000 -0.004 0.000 1.323 20 F CB -1.157 37.841 39.000 -0.003 0.000 1.028 20 F HN -0.181 nan 8.300 nan 0.000 0.492 21 M N -0.353 119.337 119.600 0.149 0.000 2.159 21 M HA -0.190 4.290 4.480 0.000 0.000 0.263 21 M C 2.217 178.539 176.300 0.037 0.000 1.063 21 M CA 1.694 57.041 55.300 0.078 0.000 1.110 21 M CB -0.386 32.246 32.600 0.052 0.000 1.374 21 M HN 0.013 nan 8.290 nan 0.000 0.411 22 R N -0.442 120.064 120.500 0.010 0.000 2.075 22 R HA -0.106 4.234 4.340 0.000 0.000 0.232 22 R C 2.317 178.615 176.300 -0.005 0.000 1.126 22 R CA 1.300 57.395 56.100 -0.008 0.000 0.963 22 R CB -0.462 29.820 30.300 -0.030 0.000 0.858 22 R HN 0.365 nan 8.270 nan 0.000 0.435 23 R N 0.969 121.465 120.500 -0.007 0.000 2.081 23 R HA -0.136 4.204 4.340 0.000 0.000 0.235 23 R C 2.186 178.501 176.300 0.026 0.000 1.131 23 R CA 1.210 57.313 56.100 0.004 0.000 0.960 23 R CB -0.246 30.056 30.300 0.004 0.000 0.856 23 R HN 0.132 nan 8.270 nan 0.000 0.436 24 L N 0.826 122.077 121.223 0.047 0.000 2.093 24 L HA -0.132 4.209 4.340 0.000 0.000 0.208 24 L C 2.273 179.154 176.870 0.020 0.000 1.085 24 L CA 1.703 56.566 54.840 0.039 0.000 0.755 24 L CB -0.488 41.602 42.059 0.051 0.000 0.904 24 L HN 0.306 nan 8.230 nan 0.000 0.435 25 M N -1.290 118.320 119.600 0.016 0.000 2.117 25 M HA -0.161 4.319 4.480 0.000 0.000 0.262 25 M C 1.987 178.290 176.300 0.005 0.000 1.065 25 M CA 1.775 57.080 55.300 0.008 0.000 1.114 25 M CB -0.494 32.109 32.600 0.006 0.000 1.361 25 M HN 0.273 nan 8.290 nan 0.000 0.408 26 L N 0.371 121.597 121.223 0.004 0.000 2.093 26 L HA -0.124 4.216 4.340 0.000 0.000 0.208 26 L C 2.418 179.289 176.870 0.003 0.000 1.085 26 L CA 1.310 56.151 54.840 0.001 0.000 0.755 26 L CB -1.508 40.549 42.059 -0.002 0.000 0.904 26 L HN 0.381 nan 8.230 nan 0.000 0.435 27 L N -0.722 120.505 121.223 0.006 0.000 2.179 27 L HA -0.126 4.215 4.340 0.000 0.000 0.208 27 L C 2.592 179.464 176.870 0.004 0.000 1.096 27 L CA 1.207 56.051 54.840 0.005 0.000 0.779 27 L CB -0.278 41.786 42.059 0.009 0.000 0.922 27 L HN 0.357 nan 8.230 nan 0.000 0.443 28 S N -1.060 114.642 115.700 0.004 0.000 2.439 28 S HA 0.088 4.558 4.470 0.000 0.000 0.224 28 S C 1.632 176.236 174.600 0.006 0.000 1.029 28 S CA 0.545 58.746 58.200 0.003 0.000 0.946 28 S CB 0.387 63.587 63.200 0.000 0.000 0.797 28 S HN 0.459 nan 8.310 nan 0.000 0.504 29 G N 0.826 109.628 108.800 0.005 0.000 2.136 29 G HA2 -0.156 3.804 3.960 0.000 0.000 0.242 29 G HA3 -0.156 3.804 3.960 0.000 0.000 0.242 29 G C -0.256 174.647 174.900 0.005 0.000 0.989 29 G CA 0.368 45.471 45.100 0.005 0.000 0.682 29 G HN 0.561 nan 8.290 nan 0.000 0.522 30 E N -0.240 119.962 120.200 0.005 0.000 2.392 30 E HA 0.536 4.886 4.350 0.000 0.000 0.269 30 E C 0.054 176.655 176.600 0.001 0.000 0.924 30 E CA -0.554 55.848 56.400 0.004 0.000 0.784 30 E CB 0.879 30.582 29.700 0.005 0.000 1.292 30 E HN 0.060 nan 8.360 nan 0.000 0.447 31 T N 0.760 115.314 114.554 -0.000 0.000 2.928 31 T HA 0.180 4.530 4.350 0.000 0.000 0.305 31 T C 0.106 174.803 174.700 -0.003 0.000 1.035 31 T CA -0.000 62.099 62.100 -0.002 0.000 1.145 31 T CB 0.241 69.107 68.868 -0.003 0.000 0.963 31 T HN 0.077 nan 8.240 nan 0.000 0.545 32 V N 5.455 125.368 119.914 -0.002 0.000 2.435 32 V HA 0.432 4.552 4.120 0.000 0.000 0.290 32 V C 0.085 176.174 176.094 -0.007 0.000 1.030 32 V CA -0.934 61.364 62.300 -0.003 0.000 0.881 32 V CB 1.715 33.542 31.823 0.007 0.000 0.983 32 V HN 0.791 nan 8.190 nan 0.000 0.445 33 N N 2.541 121.232 118.700 -0.015 0.000 2.272 33 N HA 0.671 5.411 4.740 0.000 0.000 0.305 33 N C -1.281 174.208 175.510 -0.035 0.000 1.103 33 N CA -0.372 52.663 53.050 -0.024 0.000 0.791 33 N CB 2.616 41.086 38.487 -0.027 0.000 1.356 33 N HN 0.347 nan 8.380 nan 0.000 0.486 34 V N 0.820 120.708 119.914 -0.044 0.000 2.487 34 V HA 0.789 4.909 4.120 0.000 0.000 0.298 34 V C -0.325 175.716 176.094 -0.089 0.000 1.028 34 V CA -0.666 61.595 62.300 -0.065 0.000 0.860 34 V CB 1.283 33.071 31.823 -0.058 0.000 0.991 34 V HN 0.843 nan 8.190 nan 0.000 0.427 35 A N 5.879 128.633 122.820 -0.110 0.000 2.423 35 A HA 0.983 5.303 4.320 0.000 0.000 0.304 35 A C -1.232 176.251 177.584 -0.168 0.000 1.104 35 A CA -0.576 51.383 52.037 -0.130 0.000 0.757 35 A CB 1.635 20.569 19.000 -0.110 0.000 1.313 35 A HN 0.559 nan 8.150 nan 0.000 0.423 36 I N 0.034 120.487 120.570 -0.194 0.000 3.042 36 I HA 0.517 4.687 4.170 0.000 0.000 0.310 36 I C 0.102 176.143 176.117 -0.128 0.000 1.117 36 I CA -0.653 60.524 61.300 -0.206 0.000 1.003 36 I CB 1.840 39.590 38.000 -0.417 0.000 1.228 36 I HN 0.768 nan 8.210 nan 0.000 0.443 37 R N 2.919 123.369 120.500 -0.083 0.000 2.254 37 R HA 0.299 4.639 4.340 0.000 0.000 0.318 37 R C -0.484 175.812 176.300 -0.008 0.000 1.031 37 R CA -0.176 55.893 56.100 -0.051 0.000 0.905 37 R CB 0.726 30.994 30.300 -0.053 0.000 1.050 37 R HN 0.704 nan 8.270 nan 0.000 0.456 38 N N 3.365 122.064 118.700 -0.001 0.000 2.573 38 N HA 0.176 4.916 4.740 0.000 0.000 0.262 38 N C 0.232 175.752 175.510 0.017 0.000 1.029 38 N CA 0.444 53.512 53.050 0.030 0.000 0.882 38 N CB 1.055 39.568 38.487 0.043 0.000 1.204 38 N HN 0.866 nan 8.380 nan 0.000 0.519 39 G N 4.034 112.841 108.800 0.013 0.000 2.889 39 G HA2 -0.339 3.622 3.960 0.000 0.000 0.308 39 G HA3 -0.339 3.622 3.960 0.000 0.000 0.308 39 G C 0.212 175.115 174.900 0.004 0.000 1.248 39 G CA 0.264 45.369 45.100 0.009 0.000 0.982 39 G HN 0.618 nan 8.290 nan 0.000 0.571 40 N N 2.463 121.169 118.700 0.010 0.000 2.299 40 N HA 0.327 5.068 4.740 0.000 0.000 0.246 40 N C -0.056 175.463 175.510 0.016 0.000 1.254 40 N CA 0.462 53.519 53.050 0.012 0.000 0.879 40 N CB 1.248 39.747 38.487 0.020 0.000 1.214 40 N HN 0.736 nan 8.380 nan 0.000 0.510 41 E N -0.171 120.031 120.200 0.003 0.000 2.433 41 E HA 0.726 5.077 4.350 0.000 0.000 0.273 41 E C -1.096 175.481 176.600 -0.037 0.000 0.950 41 E CA -1.064 55.330 56.400 -0.010 0.000 0.796 41 E CB 2.289 31.992 29.700 0.005 0.000 1.330 41 E HN 0.071 nan 8.360 nan 0.000 0.455 42 A N 1.203 123.983 122.820 -0.066 0.000 2.276 42 A HA 0.540 4.860 4.320 0.000 0.000 0.316 42 A C -0.721 176.821 177.584 -0.069 0.000 1.229 42 A CA -0.495 51.492 52.037 -0.083 0.000 0.851 42 A CB 0.556 19.487 19.000 -0.116 0.000 1.165 42 A HN 0.242 nan 8.150 nan 0.000 0.513 43 V N 4.079 123.952 119.914 -0.069 0.000 2.417 43 V HA 0.268 4.388 4.120 0.000 0.000 0.291 43 V C 0.154 176.204 176.094 -0.072 0.000 1.024 43 V CA -0.493 61.775 62.300 -0.054 0.000 0.861 43 V CB 1.473 33.274 31.823 -0.036 0.000 0.985 43 V HN 0.798 nan 8.190 nan 0.000 0.436 44 L N 5.955 127.150 121.223 -0.047 0.000 2.433 44 L HA 0.281 4.622 4.340 0.000 0.000 0.275 44 L C 1.005 177.847 176.870 -0.046 0.000 1.128 44 L CA 0.284 55.095 54.840 -0.048 0.000 0.875 44 L CB 0.606 42.650 42.059 -0.025 0.000 1.171 44 L HN 0.807 nan 8.230 nan 0.000 0.463 45 I N -0.438 120.089 120.570 -0.071 0.000 4.288 45 I HA 0.456 4.627 4.170 0.000 0.000 0.331 45 I C 0.676 176.769 176.117 -0.040 0.000 1.322 45 I CA -0.157 61.106 61.300 -0.061 0.000 1.149 45 I CB 0.773 38.696 38.000 -0.129 0.000 1.112 45 I HN 0.459 nan 8.210 nan 0.000 0.403 46 G N 1.060 109.835 108.800 -0.041 0.000 2.667 46 G HA2 0.655 4.615 3.960 0.000 0.000 0.298 46 G HA3 0.655 4.615 3.960 0.000 0.000 0.298 46 G C -1.937 172.952 174.900 -0.018 0.000 1.377 46 G CA -0.418 44.668 45.100 -0.024 0.000 0.964 46 G HN 0.220 nan 8.290 nan 0.000 0.493 47 Q N 0.062 119.857 119.800 -0.008 0.000 2.403 47 Q HA 0.508 4.849 4.340 0.000 0.000 0.267 47 Q C -2.361 173.638 176.000 -0.000 0.000 0.991 47 Q CA -0.812 54.988 55.803 -0.005 0.000 0.906 47 Q CB 2.587 31.322 28.738 -0.005 0.000 1.422 47 Q HN 0.608 nan 8.270 nan 0.000 0.400 48 L N 3.071 124.295 121.223 0.001 0.000 2.415 48 L HA 0.485 4.826 4.340 0.000 0.000 0.268 48 L C -1.139 175.731 176.870 0.001 0.000 0.984 48 L CA 0.096 54.937 54.840 0.002 0.000 0.853 48 L CB 1.704 43.766 42.059 0.004 0.000 1.215 48 L HN 0.651 nan 8.230 nan 0.000 0.419 49 E N 2.985 123.185 120.200 0.000 0.000 2.366 49 E HA 0.295 4.645 4.350 0.000 0.000 0.266 49 E C 0.170 176.770 176.600 0.000 0.000 1.051 49 E CA -0.330 56.070 56.400 -0.000 0.000 0.884 49 E CB 0.868 30.568 29.700 -0.000 0.000 1.006 49 E HN 0.815 nan 8.360 nan 0.000 0.417 50 C N 0.948 120.248 119.300 0.000 0.000 2.560 50 C HA 0.223 4.683 4.460 0.000 0.000 0.334 50 C C 1.319 176.309 174.990 0.000 0.000 1.404 50 C CA -0.543 58.476 59.018 0.001 0.000 2.410 50 C CB 0.185 27.926 27.740 0.001 0.000 2.268 50 C HN 0.791 nan 8.230 nan 0.000 0.673 51 K N 0.568 120.968 120.400 0.000 0.000 2.243 51 K HA 0.033 4.354 4.320 0.000 0.000 0.201 51 K C 1.197 177.797 176.600 0.000 0.000 1.051 51 K CA 0.720 57.006 56.287 -0.000 0.000 0.970 51 K CB -0.223 32.276 32.500 -0.001 0.000 0.755 51 K HN 0.624 nan 8.250 nan 0.000 0.465 52 S N 1.580 117.281 115.700 0.001 0.000 2.552 52 S HA -0.024 4.446 4.470 0.000 0.000 0.289 52 S C 1.144 175.745 174.600 0.001 0.000 1.304 52 S CA -0.446 57.755 58.200 0.001 0.000 1.063 52 S CB 0.380 63.581 63.200 0.002 0.000 0.848 52 S HN 0.322 nan 8.310 nan 0.000 0.499 53 M N 4.367 123.967 119.600 0.000 0.000 2.630 53 M HA 0.246 4.726 4.480 0.000 0.000 0.254 53 M C 0.299 176.599 176.300 0.000 0.000 1.092 53 M CA 0.628 55.928 55.300 0.000 0.000 1.087 53 M CB -0.052 32.548 32.600 0.000 0.000 1.453 53 M HN 0.329 nan 8.290 nan 0.000 0.509 54 V N 3.390 123.305 119.914 0.001 0.000 2.384 54 V HA 0.672 4.792 4.120 0.000 0.000 0.287 54 V C -0.507 175.588 176.094 0.001 0.000 1.020 54 V CA -0.447 61.853 62.300 0.000 0.000 0.850 54 V CB 1.147 32.970 31.823 0.001 0.000 0.987 54 V HN 0.775 nan 8.190 nan 0.000 0.436 55 R N 4.165 124.665 120.500 -0.001 0.000 2.855 55 R HA 0.522 4.862 4.340 0.000 0.000 0.274 55 R C -1.265 175.033 176.300 -0.004 0.000 0.997 55 R CA -0.980 55.120 56.100 -0.001 0.000 0.856 55 R CB 1.026 31.326 30.300 -0.000 0.000 1.378 55 R HN 0.681 nan 8.270 nan 0.000 0.462 56 M N 1.175 120.772 119.600 -0.005 0.000 2.180 56 M HA 0.473 4.953 4.480 0.000 0.000 0.358 56 M C -0.434 175.861 176.300 -0.007 0.000 1.233 56 M CA -0.211 55.083 55.300 -0.010 0.000 1.114 56 M CB 1.121 33.714 32.600 -0.011 0.000 1.594 56 M HN 0.727 nan 8.290 nan 0.000 0.467 57 C N 2.717 122.012 119.300 -0.008 0.000 3.208 57 C HA 0.861 5.321 4.460 0.000 0.000 0.250 57 C C 0.483 175.471 174.990 -0.004 0.000 2.195 57 C CA -0.723 58.292 59.018 -0.005 0.000 1.303 57 C CB -1.485 26.253 27.740 -0.003 0.000 2.376 57 C HN 1.173 nan 8.230 nan 0.000 0.545 58 A N 2.746 125.563 122.820 -0.005 0.000 2.445 58 A HA 0.659 4.979 4.320 0.000 0.000 0.242 58 A C -1.825 175.761 177.584 0.003 0.000 1.075 58 A CA -0.427 51.610 52.037 -0.000 0.000 0.777 58 A CB 0.081 19.083 19.000 0.003 0.000 1.013 58 A HN 0.635 nan 8.150 nan 0.000 0.493 59 P HA 0.305 nan 4.420 nan 0.000 0.279 59 P C -0.398 176.908 177.300 0.009 0.000 1.252 59 P CA -0.406 62.699 63.100 0.008 0.000 0.811 59 P CB 0.648 32.355 31.700 0.011 0.000 1.035 60 L N 0.797 122.025 121.223 0.009 0.000 2.506 60 L HA 0.144 4.484 4.340 0.000 0.000 0.281 60 L C 1.866 178.744 176.870 0.015 0.000 1.228 60 L CA 1.325 56.170 54.840 0.009 0.000 0.850 60 L CB -0.766 41.302 42.059 0.015 0.000 1.110 60 L HN 0.877 nan 8.230 nan 0.000 0.496 61 G N 1.515 110.323 108.800 0.013 0.000 2.199 61 G HA2 -0.271 3.690 3.960 0.000 0.000 0.254 61 G HA3 -0.271 3.690 3.960 0.000 0.000 0.254 61 G C 0.386 175.296 174.900 0.017 0.000 0.982 61 G CA 0.156 45.268 45.100 0.019 0.000 0.632 61 G HN 0.558 nan 8.290 nan 0.000 0.529 62 S N 1.233 116.942 115.700 0.014 0.000 2.549 62 S HA 0.407 4.877 4.470 0.000 0.000 0.286 62 S C 0.772 175.382 174.600 0.017 0.000 1.314 62 S CA 0.024 58.238 58.200 0.022 0.000 1.062 62 S CB 0.608 63.823 63.200 0.025 0.000 0.865 62 S HN 0.516 nan 8.310 nan 0.000 0.498 63 R N 2.295 122.813 120.500 0.030 0.000 2.312 63 R HA 0.535 4.875 4.340 0.000 0.000 0.311 63 R C -0.638 175.669 176.300 0.010 0.000 1.004 63 R CA -0.414 55.696 56.100 0.017 0.000 0.902 63 R CB 0.693 31.012 30.300 0.033 0.000 1.073 63 R HN 0.482 nan 8.270 nan 0.000 0.457 64 L N 4.186 125.375 121.223 -0.056 0.000 2.354 64 L HA 0.542 4.882 4.340 0.000 0.000 0.269 64 L C -2.147 174.567 176.870 -0.261 0.000 1.005 64 L CA -2.494 52.239 54.840 -0.179 0.000 0.819 64 L CB 2.602 44.542 42.059 -0.198 0.000 1.311 64 L HN 0.373 nan 8.230 nan 0.000 0.423 65 P HA 0.029 nan 4.420 nan 0.000 0.276 65 P C 0.382 177.463 177.300 -0.365 0.000 1.235 65 P CA -0.478 62.384 63.100 -0.397 0.000 0.772 65 P CB 1.475 32.729 31.700 -0.742 0.000 0.871 66 L N 3.300 124.445 121.223 -0.131 0.000 2.083 66 L HA -0.162 4.178 4.340 0.000 0.000 0.209 66 L C 2.485 179.313 176.870 -0.071 0.000 1.083 66 L CA 1.972 56.764 54.840 -0.081 0.000 0.752 66 L CB -1.820 40.242 42.059 0.005 0.000 0.899 66 L HN 0.605 nan 8.230 nan 0.000 0.433 67 H N -2.847 116.169 119.070 -0.091 0.000 2.563 67 H HA 0.307 4.863 4.556 0.000 0.000 0.264 67 H C 1.477 176.751 175.328 -0.090 0.000 0.957 67 H CA 0.883 56.895 56.048 -0.060 0.000 1.173 67 H CB 0.190 29.947 29.762 -0.009 0.000 1.420 67 H HN 0.219 nan 8.280 nan 0.000 0.551 68 A N 1.098 123.461 122.820 -0.762 0.000 2.324 68 A HA 0.221 4.541 4.320 0.000 0.000 0.220 68 A C 0.977 178.278 177.584 -0.470 0.000 1.209 68 A CA 0.235 51.905 52.037 -0.612 0.000 0.918 68 A CB 0.188 18.663 19.000 -0.876 0.000 0.959 68 A HN 0.428 nan 8.150 nan 0.000 0.507 69 S N -1.349 114.052 115.700 -0.499 0.000 2.608 69 S HA 0.550 5.021 4.470 0.000 0.000 0.291 69 S C 1.239 175.730 174.600 -0.182 0.000 1.146 69 S CA 0.027 58.026 58.200 -0.336 0.000 1.043 69 S CB 1.415 64.371 63.200 -0.407 0.000 1.037 69 S HN 0.473 nan 8.310 nan 0.000 0.520 70 G N 1.143 109.876 108.800 -0.111 0.000 2.446 70 G HA2 -0.055 3.905 3.960 0.000 0.000 0.217 70 G HA3 -0.055 3.905 3.960 0.000 0.000 0.217 70 G C 1.483 176.345 174.900 -0.064 0.000 1.168 70 G CA 0.772 45.828 45.100 -0.072 0.000 0.771 70 G HN 1.087 nan 8.290 nan 0.000 0.551 71 A N 0.856 123.626 122.820 -0.082 0.000 1.902 71 A HA 0.154 4.474 4.320 0.000 0.000 0.217 71 A C 2.720 180.237 177.584 -0.112 0.000 1.181 71 A CA 2.123 54.107 52.037 -0.089 0.000 0.623 71 A CB -1.103 17.844 19.000 -0.089 0.000 0.818 71 A HN 0.548 nan 8.150 nan 0.000 0.443 72 G N -0.275 108.441 108.800 -0.139 0.000 2.421 72 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 72 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 72 G C 1.659 176.499 174.900 -0.099 0.000 1.171 72 G CA 1.079 46.095 45.100 -0.139 0.000 0.775 72 G HN 0.568 nan 8.290 nan 0.000 0.543 73 K N 0.583 120.941 120.400 -0.070 0.000 2.147 73 K HA 0.056 4.377 4.320 0.000 0.000 0.205 73 K C 2.854 179.473 176.600 0.032 0.000 1.049 73 K CA 0.849 57.137 56.287 0.001 0.000 0.936 73 K CB -0.155 32.360 32.500 0.025 0.000 0.722 73 K HN 0.288 nan 8.250 nan 0.000 0.446 74 A N 1.198 124.007 122.820 -0.018 0.000 2.015 74 A HA -0.074 4.246 4.320 0.000 0.000 0.219 74 A C 1.991 179.320 177.584 -0.425 0.000 1.163 74 A CA 1.027 52.969 52.037 -0.159 0.000 0.646 74 A CB -0.398 18.557 19.000 -0.074 0.000 0.806 74 A HN 0.154 nan 8.150 nan 0.000 0.448 75 L N -0.901 120.168 121.223 -0.257 0.000 2.313 75 L HA -0.011 4.329 4.340 0.000 0.000 0.214 75 L C 2.187 178.928 176.870 -0.214 0.000 1.119 75 L CA 0.401 55.090 54.840 -0.252 0.000 0.809 75 L CB -0.264 41.694 42.059 -0.168 0.000 0.933 75 L HN 0.351 nan 8.230 nan 0.000 0.449 76 L N -1.406 119.724 121.223 -0.154 0.000 2.168 76 L HA -0.124 4.216 4.340 0.000 0.000 0.203 76 L C 2.682 179.532 176.870 -0.034 0.000 1.078 76 L CA 0.518 55.315 54.840 -0.072 0.000 0.780 76 L CB -0.676 41.380 42.059 -0.006 0.000 0.939 76 L HN 0.255 nan 8.230 nan 0.000 0.451 77 Y N 0.594 120.884 120.300 -0.016 0.000 2.298 77 Y HA -0.096 4.454 4.550 0.001 0.000 0.287 77 Y C -0.798 175.115 175.900 0.022 0.000 1.164 77 Y CA 0.479 58.577 58.100 -0.004 0.000 1.229 77 Y CB -2.582 35.869 38.460 -0.015 0.000 0.977 77 Y HN 0.184 nan 8.280 nan 0.000 0.538 78 P HA 0.023 nan 4.420 nan 0.000 0.231 78 P C -0.009 177.338 177.300 0.078 0.000 1.168 78 P CA 0.725 63.890 63.100 0.108 0.000 0.779 78 P CB 0.094 31.834 31.700 0.066 0.000 0.844 79 L N -0.480 120.762 121.223 0.031 0.000 2.436 79 L HA 0.348 4.688 4.340 0.000 0.000 0.265 79 L C 0.896 177.786 176.870 0.033 0.000 1.168 79 L CA -1.187 53.666 54.840 0.023 0.000 0.815 79 L CB 0.071 42.130 42.059 -0.001 0.000 1.109 79 L HN -0.090 nan 8.230 nan 0.000 0.462 80 A N 1.260 124.094 122.820 0.023 0.000 2.445 80 A HA 0.046 4.366 4.320 0.000 0.000 0.242 80 A C 1.199 178.793 177.584 0.017 0.000 1.075 80 A CA -0.162 51.887 52.037 0.020 0.000 0.777 80 A CB 0.243 19.250 19.000 0.012 0.000 1.013 80 A HN 0.960 nan 8.150 nan 0.000 0.493 81 E N 0.649 120.859 120.200 0.017 0.000 2.097 81 E HA -0.267 4.084 4.350 0.000 0.000 0.196 81 E C 1.712 178.317 176.600 0.008 0.000 1.000 81 E CA 1.868 58.276 56.400 0.014 0.000 0.804 81 E CB -0.024 29.682 29.700 0.011 0.000 0.740 81 E HN 0.882 nan 8.360 nan 0.000 0.454 82 E N 0.009 120.213 120.200 0.006 0.000 2.110 82 E HA -0.264 4.086 4.350 0.000 0.000 0.193 82 E C 1.962 178.563 176.600 0.002 0.000 0.988 82 E CA 1.362 57.763 56.400 0.003 0.000 0.804 82 E CB -0.012 29.689 29.700 0.002 0.000 0.745 82 E HN 0.137 nan 8.360 nan 0.000 0.458 83 E N 0.217 120.418 120.200 0.003 0.000 2.072 83 E HA -0.161 4.189 4.350 0.000 0.000 0.191 83 E C 1.917 178.517 176.600 0.000 0.000 0.985 83 E CA 0.788 57.188 56.400 0.000 0.000 0.801 83 E CB -0.213 29.487 29.700 -0.000 0.000 0.750 83 E HN 0.213 nan 8.360 nan 0.000 0.452 84 L N 0.201 121.426 121.223 0.004 0.000 2.046 84 L HA -0.100 4.240 4.340 0.000 0.000 0.208 84 L C 2.390 179.261 176.870 0.002 0.000 1.077 84 L CA 1.658 56.502 54.840 0.006 0.000 0.747 84 L CB -0.923 41.145 42.059 0.014 0.000 0.896 84 L HN 0.327 nan 8.230 nan 0.000 0.432 85 M N -1.757 117.843 119.600 0.001 0.000 2.117 85 M HA -0.206 4.274 4.480 0.000 0.000 0.262 85 M C 2.523 178.820 176.300 -0.005 0.000 1.065 85 M CA 1.615 56.913 55.300 -0.003 0.000 1.114 85 M CB -0.711 31.888 32.600 -0.002 0.000 1.361 85 M HN 0.308 nan 8.290 nan 0.000 0.408 86 S N 0.869 116.566 115.700 -0.004 0.000 2.359 86 S HA -0.122 4.349 4.470 0.000 0.000 0.224 86 S C 1.770 176.367 174.600 -0.005 0.000 1.035 86 S CA 1.165 59.362 58.200 -0.005 0.000 1.018 86 S CB -0.199 62.999 63.200 -0.004 0.000 0.876 86 S HN 0.373 nan 8.310 nan 0.000 0.448 87 I N 1.294 121.861 120.570 -0.004 0.000 2.202 87 I HA -0.144 4.026 4.170 0.000 0.000 0.242 87 I C 2.093 178.208 176.117 -0.004 0.000 1.091 87 I CA 0.826 62.125 61.300 -0.002 0.000 1.368 87 I CB -0.317 37.682 38.000 -0.000 0.000 1.058 87 I HN 0.318 nan 8.210 nan 0.000 0.410 88 I N 0.238 120.802 120.570 -0.009 0.000 2.226 88 I HA -0.247 3.923 4.170 0.000 0.000 0.245 88 I C 2.451 178.550 176.117 -0.031 0.000 1.100 88 I CA 1.437 62.721 61.300 -0.026 0.000 1.374 88 I CB -1.179 36.801 38.000 -0.032 0.000 1.057 88 I HN 0.214 nan 8.210 nan 0.000 0.413 89 L N 0.428 121.638 121.223 -0.021 0.000 2.127 89 L HA -0.192 4.148 4.340 0.000 0.000 0.211 89 L C 2.545 179.406 176.870 -0.016 0.000 1.089 89 L CA 1.681 56.510 54.840 -0.019 0.000 0.757 89 L CB -1.087 40.964 42.059 -0.013 0.000 0.899 89 L HN 0.378 nan 8.230 nan 0.000 0.434 90 Q N -1.760 118.034 119.800 -0.011 0.000 2.163 90 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 90 Q C 2.056 178.055 176.000 -0.002 0.000 0.954 90 Q CA 1.717 57.517 55.803 -0.005 0.000 0.851 90 Q CB -0.043 28.695 28.738 -0.001 0.000 0.928 90 Q HN 0.649 nan 8.270 nan 0.000 0.459 91 T N -2.742 111.810 114.554 -0.003 0.000 3.009 91 T HA 0.310 4.661 4.350 0.000 0.000 0.258 91 T C 1.042 175.733 174.700 -0.014 0.000 1.063 91 T CA 0.458 62.563 62.100 0.009 0.000 1.139 91 T CB 0.096 68.984 68.868 0.033 0.000 0.890 91 T HN 0.425 nan 8.240 nan 0.000 0.471 92 G N 1.060 109.828 108.800 -0.054 0.000 2.757 92 G HA2 0.059 4.019 3.960 0.000 0.000 0.638 92 G HA3 0.059 4.019 3.960 0.000 0.000 0.638 92 G C -0.794 173.978 174.900 -0.213 0.000 1.344 92 G CA -0.410 44.638 45.100 -0.086 0.000 0.855 92 G HN 0.490 nan 8.290 nan 0.000 0.537 93 L N 1.379 122.446 121.223 -0.260 0.000 2.732 93 L HA 0.339 4.679 4.340 0.000 0.000 0.246 93 L C 1.013 177.775 176.870 -0.179 0.000 1.407 93 L CA -0.221 54.289 54.840 -0.548 0.000 0.861 93 L CB 0.435 42.293 42.059 -0.335 0.000 1.161 93 L HN 0.887 nan 8.230 nan 0.000 0.510 94 Q N 1.544 121.349 119.800 0.007 0.000 2.349 94 Q HA -0.014 4.326 4.340 0.000 0.000 0.287 94 Q C -0.068 176.090 176.000 0.263 0.000 1.044 94 Q CA 0.414 56.278 55.803 0.102 0.000 0.918 94 Q CB 1.139 29.892 28.738 0.026 0.000 1.242 94 Q HN 0.521 nan 8.270 nan 0.000 0.405 95 Q N 2.929 122.777 119.800 0.080 0.000 2.267 95 Q HA 0.130 4.470 4.340 0.000 0.000 0.255 95 Q C -0.763 175.257 176.000 0.034 0.000 0.923 95 Q CA -0.212 55.679 55.803 0.147 0.000 0.925 95 Q CB 0.574 29.357 28.738 0.075 0.000 1.195 95 Q HN 0.795 nan 8.270 nan 0.000 0.417 96 F N 0.611 120.622 119.950 0.101 0.000 2.602 96 F HA 0.112 4.640 4.527 0.001 0.000 0.284 96 F C 1.012 176.850 175.800 0.064 0.000 1.111 96 F CA 0.352 58.408 58.000 0.094 0.000 1.405 96 F CB 0.897 39.987 39.000 0.149 0.000 1.121 96 F HN 0.569 nan 8.300 nan 0.000 0.603 97 T N -3.479 111.226 114.554 0.251 0.000 2.838 97 T HA 0.336 4.686 4.350 0.000 0.000 0.292 97 T C -2.258 172.508 174.700 0.110 0.000 1.113 97 T CA -1.849 60.338 62.100 0.146 0.000 1.008 97 T CB 1.771 70.714 68.868 0.126 0.000 1.259 97 T HN -0.313 nan 8.240 nan 0.000 0.520 98 P HA -0.013 nan 4.420 nan 0.000 0.222 98 P C 1.120 178.462 177.300 0.069 0.000 1.147 98 P CA 1.156 64.294 63.100 0.063 0.000 0.790 98 P CB -0.324 31.404 31.700 0.047 0.000 0.780 99 T N -5.205 109.396 114.554 0.077 0.000 3.134 99 T HA 0.142 4.493 4.350 0.000 0.000 0.260 99 T C 0.594 175.347 174.700 0.088 0.000 1.027 99 T CA -0.295 61.850 62.100 0.074 0.000 0.913 99 T CB -1.090 67.817 68.868 0.065 0.000 1.046 99 T HN -0.124 nan 8.240 nan 0.000 0.553 100 T N 3.269 117.894 114.554 0.119 0.000 2.932 100 T HA 0.274 4.624 4.350 0.000 0.000 0.312 100 T C 0.320 175.103 174.700 0.140 0.000 1.071 100 T CA -0.203 61.985 62.100 0.147 0.000 1.128 100 T CB 0.278 69.294 68.868 0.247 0.000 0.984 100 T HN 0.342 nan 8.240 nan 0.000 0.549 101 L N 3.564 124.873 121.223 0.144 0.000 2.369 101 L HA 0.201 4.541 4.340 0.000 0.000 0.279 101 L C 1.126 178.088 176.870 0.154 0.000 1.108 101 L CA -0.351 54.564 54.840 0.125 0.000 0.852 101 L CB 0.495 42.618 42.059 0.107 0.000 1.169 101 L HN 0.576 nan 8.230 nan 0.000 0.452 102 V N -1.251 118.718 119.914 0.092 0.000 3.176 102 V HA 0.295 4.415 4.120 0.000 0.000 0.332 102 V C -0.127 175.973 176.094 0.010 0.000 1.414 102 V CA -0.307 62.026 62.300 0.056 0.000 1.133 102 V CB -0.342 31.517 31.823 0.061 0.000 1.088 102 V HN 0.816 nan 8.190 nan 0.000 0.473 103 D N -1.620 118.787 120.400 0.012 0.000 2.661 103 D HA 0.276 4.916 4.640 0.000 0.000 0.228 103 D C 0.616 176.916 176.300 -0.000 0.000 1.210 103 D CA -0.801 53.198 54.000 -0.002 0.000 0.826 103 D CB 2.024 42.828 40.800 0.005 0.000 1.542 103 D HN -0.188 nan 8.370 nan 0.000 0.447 104 M N 0.374 119.969 119.600 -0.008 0.000 2.073 104 M HA -0.050 4.431 4.480 0.000 0.000 0.258 104 M C -0.937 175.366 176.300 0.005 0.000 1.070 104 M CA 1.748 57.046 55.300 -0.003 0.000 1.103 104 M CB -2.369 30.227 32.600 -0.007 0.000 1.321 104 M HN 0.406 nan 8.290 nan 0.000 0.405 105 P HA -0.133 nan 4.420 nan 0.000 0.215 105 P C 1.563 178.869 177.300 0.010 0.000 1.157 105 P CA 2.397 65.501 63.100 0.007 0.000 0.874 105 P CB -0.448 31.255 31.700 0.005 0.000 0.790 106 T N -2.943 111.620 114.554 0.015 0.000 2.857 106 T HA -0.078 4.273 4.350 0.000 0.000 0.266 106 T C 1.869 176.583 174.700 0.024 0.000 1.048 106 T CA 0.605 62.716 62.100 0.019 0.000 1.139 106 T CB -1.239 67.644 68.868 0.026 0.000 0.874 106 T HN -0.018 nan 8.240 nan 0.000 0.455 107 L N 0.411 121.651 121.223 0.029 0.000 2.017 107 L HA 0.029 4.369 4.340 0.000 0.000 0.208 107 L C 2.649 179.536 176.870 0.029 0.000 1.073 107 L CA 1.539 56.403 54.840 0.039 0.000 0.745 107 L CB -0.436 41.650 42.059 0.045 0.000 0.894 107 L HN 0.327 nan 8.230 nan 0.000 0.432 108 L N -0.080 121.156 121.223 0.021 0.000 2.046 108 L HA -0.259 4.081 4.340 0.000 0.000 0.208 108 L C 2.637 179.513 176.870 0.010 0.000 1.077 108 L CA 1.256 56.107 54.840 0.018 0.000 0.747 108 L CB -0.560 41.507 42.059 0.013 0.000 0.896 108 L HN 0.233 nan 8.230 nan 0.000 0.432 109 K N 0.649 121.052 120.400 0.005 0.000 2.057 109 K HA -0.240 4.080 4.320 0.000 0.000 0.207 109 K C 1.645 178.237 176.600 -0.014 0.000 1.049 109 K CA 1.920 58.204 56.287 -0.004 0.000 0.931 109 K CB -0.352 32.147 32.500 -0.001 0.000 0.714 109 K HN 0.222 nan 8.250 nan 0.000 0.440 110 D N -0.502 119.895 120.400 -0.005 0.000 2.117 110 D HA -0.095 4.545 4.640 0.000 0.000 0.198 110 D C 1.789 178.071 176.300 -0.030 0.000 0.982 110 D CA 1.222 55.213 54.000 -0.015 0.000 0.828 110 D CB 0.052 40.854 40.800 0.004 0.000 0.967 110 D HN 0.251 nan 8.370 nan 0.000 0.464 111 L N 0.165 121.389 121.223 0.002 0.000 2.093 111 L HA -0.072 4.268 4.340 0.000 0.000 0.208 111 L C 2.372 179.226 176.870 -0.026 0.000 1.085 111 L CA 1.012 55.867 54.840 0.026 0.000 0.755 111 L CB -0.482 41.627 42.059 0.083 0.000 0.904 111 L HN 0.109 nan 8.230 nan 0.000 0.435 112 E N -0.024 120.160 120.200 -0.027 0.000 2.085 112 E HA -0.314 4.036 4.350 0.000 0.000 0.194 112 E C 2.147 178.681 176.600 -0.109 0.000 0.994 112 E CA 1.349 57.721 56.400 -0.048 0.000 0.801 112 E CB -0.099 29.583 29.700 -0.030 0.000 0.743 112 E HN 0.467 nan 8.360 nan 0.000 0.453 113 Q N 0.645 120.375 119.800 -0.118 0.000 2.084 113 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 113 Q C 2.130 177.958 176.000 -0.286 0.000 0.978 113 Q CA 1.580 57.285 55.803 -0.163 0.000 0.844 113 Q CB -0.138 28.523 28.738 -0.128 0.000 0.898 113 Q HN 0.257 nan 8.270 nan 0.000 0.426 114 A N 0.844 123.462 122.820 -0.336 0.000 1.902 114 A HA -0.208 4.113 4.320 0.000 0.000 0.217 114 A C 2.103 179.161 177.584 -0.876 0.000 1.181 114 A CA 1.562 53.243 52.037 -0.594 0.000 0.623 114 A CB -0.620 18.081 19.000 -0.498 0.000 0.818 114 A HN 0.421 nan 8.150 nan 0.000 0.443 115 R N -0.632 119.480 120.500 -0.647 0.000 2.096 115 R HA -0.176 4.164 4.340 0.000 0.000 0.235 115 R C 2.131 178.271 176.300 -0.267 0.000 1.127 115 R CA 1.709 57.550 56.100 -0.430 0.000 0.968 115 R CB -0.160 30.105 30.300 -0.059 0.000 0.861 115 R HN 0.528 nan 8.270 nan 0.000 0.440 116 E N 0.568 120.626 120.200 -0.237 0.000 2.047 116 E HA -0.133 4.218 4.350 0.000 0.000 0.191 116 E C 1.762 178.241 176.600 -0.201 0.000 0.987 116 E CA 1.393 57.692 56.400 -0.169 0.000 0.799 116 E CB -0.142 29.474 29.700 -0.140 0.000 0.752 116 E HN 0.393 nan 8.360 nan 0.000 0.449 117 L N -1.394 119.633 121.223 -0.327 0.000 2.341 117 L HA 0.190 4.530 4.340 0.000 0.000 0.214 117 L C 1.586 178.258 176.870 -0.330 0.000 1.115 117 L CA 0.534 55.137 54.840 -0.395 0.000 0.820 117 L CB -0.220 41.381 42.059 -0.765 0.000 0.944 117 L HN 0.461 nan 8.230 nan 0.000 0.452 118 G N -0.066 108.534 108.800 -0.334 0.000 2.143 118 G HA2 -0.311 3.650 3.960 0.000 0.000 0.249 118 G HA3 -0.311 3.650 3.960 0.000 0.000 0.249 118 G C -0.038 174.879 174.900 0.028 0.000 0.981 118 G CA 0.344 45.386 45.100 -0.097 0.000 0.665 118 G HN 0.494 nan 8.290 nan 0.000 0.528 119 Y N -2.511 117.690 120.300 -0.165 0.000 2.604 119 Y HA 0.784 5.335 4.550 0.000 0.000 0.331 119 Y C -0.426 175.400 175.900 -0.124 0.000 1.158 119 Y CA -0.887 57.178 58.100 -0.057 0.000 1.056 119 Y CB 0.695 39.140 38.460 -0.024 0.000 1.330 119 Y HN 0.415 nan 8.280 nan 0.000 0.457 120 T N 1.205 115.848 114.554 0.149 0.000 2.940 120 T HA 0.792 5.142 4.350 0.000 0.000 0.288 120 T C -1.652 173.093 174.700 0.075 0.000 1.033 120 T CA -0.550 61.580 62.100 0.050 0.000 1.033 120 T CB 1.230 70.160 68.868 0.102 0.000 1.079 120 T HN 0.693 nan 8.240 nan 0.000 0.496 121 V N 3.744 123.642 119.914 -0.027 0.000 2.577 121 V HA 0.464 4.585 4.120 0.000 0.000 0.303 121 V C -1.045 174.965 176.094 -0.140 0.000 1.042 121 V CA -0.879 61.326 62.300 -0.158 0.000 0.872 121 V CB 1.867 33.533 31.823 -0.261 0.000 0.998 121 V HN 0.961 nan 8.190 nan 0.000 0.423 122 D N 4.259 124.563 120.400 -0.159 0.000 2.461 122 D HA 0.235 4.875 4.640 0.000 0.000 0.240 122 D C -0.343 175.903 176.300 -0.092 0.000 1.094 122 D CA -0.428 53.515 54.000 -0.095 0.000 0.868 122 D CB 1.277 42.029 40.800 -0.080 0.000 1.062 122 D HN 0.497 nan 8.370 nan 0.000 0.530 123 K N 3.698 124.078 120.400 -0.034 0.000 2.296 123 K HA 0.162 4.482 4.320 0.000 0.000 0.257 123 K C -0.344 176.293 176.600 0.062 0.000 1.088 123 K CA -0.269 56.047 56.287 0.049 0.000 0.980 123 K CB 0.068 32.667 32.500 0.165 0.000 1.430 123 K HN 0.466 nan 8.250 nan 0.000 0.441 124 E N 1.729 121.958 120.200 0.047 0.000 2.440 124 E HA -0.250 4.100 4.350 0.000 0.000 0.246 124 E C -0.254 176.379 176.600 0.055 0.000 1.165 124 E CA 0.776 57.205 56.400 0.048 0.000 0.726 124 E CB -0.629 29.105 29.700 0.057 0.000 1.271 124 E HN 0.735 nan 8.360 nan 0.000 0.397 125 E N -1.115 119.112 120.200 0.045 0.000 2.400 125 E HA -0.066 4.284 4.350 0.000 0.000 0.195 125 E C 1.603 178.242 176.600 0.066 0.000 1.012 125 E CA 0.513 56.944 56.400 0.051 0.000 0.875 125 E CB 0.145 29.851 29.700 0.009 0.000 0.859 125 E HN 0.318 nan 8.360 nan 0.000 0.498 126 H N -0.456 118.548 119.070 -0.110 0.000 2.393 126 H HA 0.254 4.810 4.556 0.000 0.000 0.301 126 H C -0.219 175.082 175.328 -0.046 0.000 1.019 126 H CA 0.573 56.486 56.048 -0.224 0.000 1.311 126 H CB 0.565 30.134 29.762 -0.321 0.000 1.475 126 H HN -0.190 nan 8.280 nan 0.000 0.572 127 V N 2.118 121.974 119.914 -0.096 0.000 2.577 127 V HA 0.281 4.401 4.120 0.000 0.000 0.303 127 V C -0.301 175.775 176.094 -0.030 0.000 1.042 127 V CA -1.093 61.126 62.300 -0.134 0.000 0.872 127 V CB 2.151 33.820 31.823 -0.258 0.000 0.998 127 V HN 0.058 nan 8.190 nan 0.000 0.423 128 V N 4.580 124.494 119.914 0.000 0.000 2.599 128 V HA 0.383 4.503 4.120 0.000 0.000 0.300 128 V C 1.488 177.585 176.094 0.005 0.000 1.034 128 V CA 1.787 64.097 62.300 0.016 0.000 1.115 128 V CB 0.454 32.290 31.823 0.022 0.000 0.934 128 V HN 1.362 nan 8.190 nan 0.000 0.485 129 G N 3.882 112.692 108.800 0.016 0.000 2.176 129 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 129 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 129 G C -0.396 174.511 174.900 0.012 0.000 0.979 129 G CA 0.256 45.365 45.100 0.015 0.000 0.641 129 G HN 0.844 nan 8.290 nan 0.000 0.530 130 L N 1.247 122.474 121.223 0.005 0.000 2.325 130 L HA 0.689 5.029 4.340 0.000 0.000 0.281 130 L C -0.366 176.511 176.870 0.012 0.000 1.004 130 L CA -1.037 53.802 54.840 -0.001 0.000 0.823 130 L CB 1.070 43.106 42.059 -0.037 0.000 1.236 130 L HN 0.231 nan 8.230 nan 0.000 0.415 131 N N 4.032 122.745 118.700 0.021 0.000 2.361 131 N HA 0.659 5.399 4.740 0.000 0.000 0.302 131 N C -1.506 173.984 175.510 -0.034 0.000 1.074 131 N CA -0.697 52.356 53.050 0.006 0.000 0.850 131 N CB 1.501 40.034 38.487 0.077 0.000 1.228 131 N HN 0.493 nan 8.380 nan 0.000 0.491 132 C N 2.609 121.861 119.300 -0.080 0.000 2.431 132 C HA 0.534 4.995 4.460 0.000 0.000 0.321 132 C C -0.330 174.590 174.990 -0.117 0.000 1.202 132 C CA -0.715 58.257 59.018 -0.075 0.000 1.398 132 C CB -0.146 27.563 27.740 -0.053 0.000 2.047 132 C HN 0.629 nan 8.230 nan 0.000 0.465 133 I N 3.198 123.707 120.570 -0.102 0.000 2.418 133 I HA 0.709 4.880 4.170 0.000 0.000 0.287 133 I C 0.256 176.352 176.117 -0.034 0.000 1.008 133 I CA 0.092 61.331 61.300 -0.101 0.000 1.104 133 I CB 1.371 39.276 38.000 -0.158 0.000 1.264 133 I HN 0.787 nan 8.210 nan 0.000 0.438 134 A N 4.269 127.105 122.820 0.027 0.000 2.532 134 A HA 0.920 5.240 4.320 0.000 0.000 0.290 134 A C -0.975 176.690 177.584 0.134 0.000 1.143 134 A CA -0.597 51.467 52.037 0.044 0.000 0.728 134 A CB 2.275 21.280 19.000 0.009 0.000 1.317 134 A HN 0.531 nan 8.150 nan 0.000 0.414 135 S N -1.243 114.515 115.700 0.096 0.000 2.556 135 S HA 0.680 5.150 4.470 0.000 0.000 0.271 135 S C -0.506 174.084 174.600 -0.015 0.000 1.135 135 S CA 0.143 58.442 58.200 0.165 0.000 0.858 135 S CB 1.492 64.794 63.200 0.170 0.000 1.114 135 S HN 2.100 nan 8.310 nan 0.000 0.468 136 A N 3.239 125.995 122.820 -0.106 0.000 2.401 136 A HA 0.639 4.959 4.320 0.000 0.000 0.259 136 A C -0.353 176.898 177.584 -0.555 0.000 1.103 136 A CA -0.224 51.517 52.037 -0.494 0.000 0.789 136 A CB -0.218 18.255 19.000 -0.878 0.000 1.035 136 A HN 0.771 nan 8.150 nan 0.000 0.491 137 I N 2.021 122.266 120.570 -0.542 0.000 2.377 137 I HA 0.352 4.522 4.170 0.000 0.000 0.293 137 I C -1.040 174.785 176.117 -0.486 0.000 0.987 137 I CA -0.289 60.786 61.300 -0.375 0.000 1.185 137 I CB 1.152 39.028 38.000 -0.208 0.000 1.341 137 I HN 0.638 nan 8.210 nan 0.000 0.455 138 Y N 3.527 123.795 120.300 -0.054 0.000 2.446 138 Y HA 0.331 4.881 4.550 -0.000 0.000 0.338 138 Y C 0.248 176.130 175.900 -0.030 0.000 1.055 138 Y CA -1.126 56.949 58.100 -0.042 0.000 1.101 138 Y CB 0.981 39.422 38.460 -0.033 0.000 1.221 138 Y HN 0.567 nan 8.280 nan 0.000 0.460 139 D N -0.273 120.210 120.400 0.139 0.000 2.478 139 D HA -0.028 4.612 4.640 0.000 0.000 0.269 139 D C 0.722 177.068 176.300 0.077 0.000 1.232 139 D CA -0.364 53.686 54.000 0.084 0.000 1.059 139 D CB 0.297 41.136 40.800 0.066 0.000 1.104 139 D HN 0.663 nan 8.370 nan 0.000 0.566 140 D N -0.932 119.500 120.400 0.053 0.000 2.351 140 D HA -0.150 4.490 4.640 0.000 0.000 0.216 140 D C 1.382 177.700 176.300 0.029 0.000 0.968 140 D CA 0.878 54.901 54.000 0.037 0.000 0.899 140 D CB -0.352 40.467 40.800 0.032 0.000 0.907 140 D HN 0.269 nan 8.370 nan 0.000 0.514 141 V N -4.170 115.766 119.914 0.036 0.000 3.578 141 V HA 0.554 4.674 4.120 0.000 0.000 0.290 141 V C 1.602 177.706 176.094 0.018 0.000 1.376 141 V CA 0.034 62.348 62.300 0.024 0.000 1.083 141 V CB -0.078 31.761 31.823 0.026 0.000 0.911 141 V HN 0.316 nan 8.190 nan 0.000 0.433 142 G N 1.299 110.120 108.800 0.034 0.000 2.141 142 G HA2 -0.231 3.729 3.960 0.000 0.000 0.231 142 G HA3 -0.231 3.729 3.960 0.000 0.000 0.231 142 G C 0.228 175.194 174.900 0.110 0.000 0.984 142 G CA 0.334 45.437 45.100 0.006 0.000 0.660 142 G HN 1.237 nan 8.290 nan 0.000 0.525 143 S N -0.952 114.832 115.700 0.140 0.000 2.585 143 S HA 0.696 5.166 4.470 0.000 0.000 0.277 143 S C 0.426 175.137 174.600 0.185 0.000 1.241 143 S CA -0.103 58.185 58.200 0.146 0.000 1.041 143 S CB 2.480 65.714 63.200 0.056 0.000 0.987 143 S HN 1.572 nan 8.310 nan 0.000 0.512 144 V N 3.962 123.939 119.914 0.105 0.000 2.479 144 V HA 0.272 4.392 4.120 0.000 0.000 0.281 144 V C 0.824 176.838 176.094 -0.132 0.000 1.031 144 V CA 0.462 62.666 62.300 -0.159 0.000 1.038 144 V CB 0.572 32.224 31.823 -0.285 0.000 0.981 144 V HN 1.075 nan 8.190 nan 0.000 0.478 145 V N 3.966 123.790 119.914 -0.150 0.000 3.635 145 V HA 0.842 4.963 4.120 0.000 0.000 0.266 145 V C 0.508 176.539 176.094 -0.106 0.000 1.316 145 V CA 0.729 62.978 62.300 -0.085 0.000 1.060 145 V CB -0.303 31.506 31.823 -0.023 0.000 0.820 145 V HN 1.341 nan 8.190 nan 0.000 0.447 146 A N -0.362 122.350 122.820 -0.179 0.000 2.467 146 A HA 0.977 5.297 4.320 0.000 0.000 0.301 146 A C -1.034 176.418 177.584 -0.221 0.000 1.126 146 A CA -0.220 51.712 52.037 -0.176 0.000 0.632 146 A CB 0.872 19.790 19.000 -0.137 0.000 1.331 146 A HN 1.728 nan 8.150 nan 0.000 0.482 147 A N -0.387 122.325 122.820 -0.180 0.000 2.549 147 A HA 0.762 5.083 4.320 0.000 0.000 0.297 147 A C -1.225 176.291 177.584 -0.114 0.000 1.061 147 A CA -0.101 51.835 52.037 -0.168 0.000 0.690 147 A CB 1.009 19.908 19.000 -0.169 0.000 1.287 147 A HN 1.944 nan 8.150 nan 0.000 0.402 148 I N 1.429 121.947 120.570 -0.085 0.000 2.603 148 I HA 0.797 4.967 4.170 0.000 0.000 0.300 148 I C -0.080 176.015 176.117 -0.036 0.000 1.017 148 I CA -0.104 61.163 61.300 -0.055 0.000 1.098 148 I CB 2.100 40.075 38.000 -0.042 0.000 1.279 148 I HN 0.988 nan 8.210 nan 0.000 0.437 149 S N 6.693 122.375 115.700 -0.030 0.000 2.625 149 S HA 0.663 5.133 4.470 0.000 0.000 0.271 149 S C -0.825 173.761 174.600 -0.023 0.000 1.161 149 S CA -0.908 57.276 58.200 -0.027 0.000 0.820 149 S CB 1.517 64.696 63.200 -0.034 0.000 1.137 149 S HN 0.693 nan 8.310 nan 0.000 0.470 150 I N -0.902 119.652 120.570 -0.027 0.000 2.530 150 I HA 0.871 5.042 4.170 0.000 0.000 0.297 150 I C -0.863 175.239 176.117 -0.024 0.000 1.011 150 I CA -0.709 60.579 61.300 -0.020 0.000 1.107 150 I CB 2.137 40.126 38.000 -0.019 0.000 1.285 150 I HN 0.536 nan 8.210 nan 0.000 0.436 151 S N 2.894 118.585 115.700 -0.015 0.000 2.619 151 S HA 0.895 5.366 4.470 0.000 0.000 0.280 151 S C -0.226 174.371 174.600 -0.004 0.000 1.150 151 S CA -0.635 57.556 58.200 -0.014 0.000 0.978 151 S CB 1.825 65.016 63.200 -0.014 0.000 1.041 151 S HN 1.187 nan 8.310 nan 0.000 0.485 152 G N 2.121 110.923 108.800 0.003 0.000 2.600 152 G HA2 0.694 4.655 3.960 0.000 0.000 0.293 152 G HA3 0.694 4.655 3.960 0.000 0.000 0.293 152 G C -3.612 171.299 174.900 0.018 0.000 1.408 152 G CA -1.303 43.803 45.100 0.010 0.000 0.782 152 G HN 0.387 nan 8.290 nan 0.000 0.482 153 P HA 0.183 nan 4.420 nan 0.000 0.265 153 P C 0.859 178.183 177.300 0.041 0.000 1.193 153 P CA 0.082 63.195 63.100 0.022 0.000 0.765 153 P CB 1.133 32.842 31.700 0.015 0.000 0.823 154 S N 1.639 117.368 115.700 0.048 0.000 2.419 154 S HA -0.148 4.322 4.470 0.000 0.000 0.235 154 S C 1.803 176.435 174.600 0.053 0.000 1.019 154 S CA 1.732 59.975 58.200 0.073 0.000 0.982 154 S CB -0.686 62.556 63.200 0.069 0.000 0.789 154 S HN 0.686 nan 8.310 nan 0.000 0.490 155 S N 0.832 116.551 115.700 0.032 0.000 2.481 155 S HA 0.125 4.596 4.470 0.000 0.000 0.231 155 S C 1.672 176.281 174.600 0.015 0.000 0.996 155 S CA 0.273 58.483 58.200 0.017 0.000 0.942 155 S CB -0.028 63.179 63.200 0.011 0.000 0.768 155 S HN 0.370 nan 8.310 nan 0.000 0.520 156 R N -0.254 120.261 120.500 0.025 0.000 2.164 156 R HA 0.407 4.747 4.340 0.000 0.000 0.198 156 R C 0.445 176.768 176.300 0.038 0.000 1.028 156 R CA 0.103 56.217 56.100 0.023 0.000 1.083 156 R CB 0.011 30.323 30.300 0.020 0.000 1.026 156 R HN 0.338 nan 8.270 nan 0.000 0.514 157 L N 3.701 124.966 121.223 0.069 0.000 2.466 157 L HA 0.129 4.470 4.340 0.000 0.000 0.248 157 L C -0.175 176.808 176.870 0.188 0.000 1.240 157 L CA -0.240 54.677 54.840 0.128 0.000 1.180 157 L CB 0.487 42.628 42.059 0.136 0.000 1.413 157 L HN 0.243 nan 8.230 nan 0.000 0.406 158 T N -3.194 111.391 114.554 0.052 0.000 2.868 158 T HA 0.047 4.397 4.350 0.000 0.000 0.292 158 T C 1.068 175.482 174.700 -0.476 0.000 1.028 158 T CA -0.654 61.385 62.100 -0.102 0.000 1.059 158 T CB 1.761 70.568 68.868 -0.101 0.000 0.991 158 T HN 0.375 nan 8.240 nan 0.000 0.531 159 E N 1.116 120.842 120.200 -0.790 0.000 2.130 159 E HA -0.240 4.110 4.350 0.000 0.000 0.196 159 E C 1.714 177.824 176.600 -0.816 0.000 0.998 159 E CA 2.112 57.673 56.400 -1.398 0.000 0.806 159 E CB -0.481 28.818 29.700 -0.669 0.000 0.738 159 E HN 0.835 nan 8.360 nan 0.000 0.459 160 D N -0.541 119.620 120.400 -0.398 0.000 2.350 160 D HA -0.172 4.468 4.640 0.000 0.000 0.216 160 D C 1.324 177.546 176.300 -0.130 0.000 0.968 160 D CA 0.623 54.501 54.000 -0.203 0.000 0.894 160 D CB -0.233 40.492 40.800 -0.125 0.000 0.909 160 D HN 0.263 nan 8.370 nan 0.000 0.520 161 R N -0.789 119.633 120.500 -0.131 0.000 2.312 161 R HA 0.238 4.579 4.340 0.000 0.000 0.205 161 R C 2.005 178.395 176.300 0.151 0.000 0.904 161 R CA -0.263 55.843 56.100 0.011 0.000 1.052 161 R CB -0.044 30.279 30.300 0.038 0.000 1.014 161 R HN 0.203 nan 8.270 nan 0.000 0.503 162 F N 0.080 120.013 119.950 -0.028 0.000 2.095 162 F HA -0.285 4.242 4.527 0.001 0.000 0.298 162 F C 2.539 178.277 175.800 -0.102 0.000 1.104 162 F CA 0.834 58.810 58.000 -0.040 0.000 1.232 162 F CB -0.246 38.771 39.000 0.028 0.000 0.987 162 F HN -0.067 nan 8.300 nan 0.000 0.475 163 V N 0.392 120.406 119.914 0.166 0.000 2.295 163 V HA -0.272 3.848 4.120 0.000 0.000 0.246 163 V C 2.415 178.474 176.094 -0.059 0.000 1.049 163 V CA 2.509 64.853 62.300 0.074 0.000 1.024 163 V CB -0.546 31.343 31.823 0.110 0.000 0.648 163 V HN 0.452 nan 8.190 nan 0.000 0.447 164 S N -0.887 114.800 115.700 -0.022 0.000 2.368 164 S HA -0.229 4.242 4.470 0.000 0.000 0.224 164 S C 1.927 176.475 174.600 -0.088 0.000 1.029 164 S CA 1.287 59.463 58.200 -0.041 0.000 0.988 164 S CB -0.551 62.641 63.200 -0.013 0.000 0.838 164 S HN 0.653 nan 8.310 nan 0.000 0.462 165 Q N 1.204 120.951 119.800 -0.088 0.000 2.172 165 Q HA 0.139 4.479 4.340 0.000 0.000 0.200 165 Q C 2.400 178.243 176.000 -0.261 0.000 0.964 165 Q CA 1.382 57.118 55.803 -0.113 0.000 0.855 165 Q CB -1.147 27.567 28.738 -0.041 0.000 0.918 165 Q HN 0.701 nan 8.270 nan 0.000 0.444 166 G N 0.991 109.478 108.800 -0.521 0.000 2.402 166 G HA2 -0.248 3.713 3.960 0.000 0.000 0.216 166 G HA3 -0.248 3.713 3.960 0.000 0.000 0.216 166 G C 1.309 175.692 174.900 -0.862 0.000 1.162 166 G CA 0.532 44.901 45.100 -1.220 0.000 0.777 166 G HN 0.361 nan 8.290 nan 0.000 0.539 167 E N -0.423 119.481 120.200 -0.494 0.000 2.150 167 E HA -0.051 4.299 4.350 0.000 0.000 0.193 167 E C 2.349 178.906 176.600 -0.073 0.000 0.985 167 E CA 0.471 56.791 56.400 -0.134 0.000 0.814 167 E CB -0.100 29.581 29.700 -0.032 0.000 0.752 167 E HN 0.352 nan 8.360 nan 0.000 0.466 168 L N 0.524 121.691 121.223 -0.094 0.000 2.027 168 L HA -0.138 4.202 4.340 0.000 0.000 0.206 168 L C 2.151 179.003 176.870 -0.031 0.000 1.074 168 L CA 1.373 56.188 54.840 -0.041 0.000 0.745 168 L CB -0.298 41.738 42.059 -0.038 0.000 0.898 168 L HN -0.071 nan 8.230 nan 0.000 0.433 169 V N 0.297 120.170 119.914 -0.067 0.000 2.343 169 V HA -0.263 3.857 4.120 0.000 0.000 0.247 169 V C 2.814 178.915 176.094 0.012 0.000 1.051 169 V CA 2.060 64.341 62.300 -0.032 0.000 1.036 169 V CB -0.812 30.980 31.823 -0.050 0.000 0.654 169 V HN 0.544 nan 8.190 nan 0.000 0.451 170 R N 0.239 120.762 120.500 0.038 0.000 2.083 170 R HA -0.212 4.128 4.340 0.000 0.000 0.237 170 R C 1.999 178.340 176.300 0.068 0.000 1.137 170 R CA 2.291 58.459 56.100 0.113 0.000 0.951 170 R CB -0.454 29.968 30.300 0.202 0.000 0.851 170 R HN 0.500 nan 8.270 nan 0.000 0.434 171 D N -0.445 119.980 120.400 0.043 0.000 2.178 171 D HA -0.097 4.543 4.640 0.000 0.000 0.201 171 D C 1.743 178.044 176.300 0.001 0.000 0.980 171 D CA 1.549 55.567 54.000 0.029 0.000 0.842 171 D CB -0.334 40.486 40.800 0.033 0.000 0.948 171 D HN 0.297 nan 8.370 nan 0.000 0.472 172 T N 0.517 115.072 114.554 0.002 0.000 2.777 172 T HA -0.067 4.283 4.350 0.000 0.000 0.266 172 T C 2.046 176.669 174.700 -0.130 0.000 1.040 172 T CA 1.374 63.458 62.100 -0.027 0.000 1.141 172 T CB -0.232 68.655 68.868 0.032 0.000 0.868 172 T HN 0.192 nan 8.240 nan 0.000 0.444 173 A N 1.692 124.473 122.820 -0.065 0.000 1.933 173 A HA -0.087 4.233 4.320 0.000 0.000 0.218 173 A C 2.376 179.918 177.584 -0.070 0.000 1.175 173 A CA 1.285 53.277 52.037 -0.076 0.000 0.628 173 A CB -0.462 18.527 19.000 -0.018 0.000 0.814 173 A HN 0.377 nan 8.150 nan 0.000 0.444 174 R N -0.396 120.090 120.500 -0.024 0.000 2.073 174 R HA -0.128 4.212 4.340 0.000 0.000 0.234 174 R C 1.587 177.831 176.300 -0.094 0.000 1.134 174 R CA 1.598 57.697 56.100 -0.002 0.000 0.952 174 R CB -0.369 29.945 30.300 0.022 0.000 0.850 174 R HN 0.447 nan 8.270 nan 0.000 0.433 175 D N 0.414 120.698 120.400 -0.192 0.000 2.144 175 D HA -0.100 4.540 4.640 0.000 0.000 0.200 175 D C 1.835 177.775 176.300 -0.600 0.000 0.978 175 D CA 0.983 54.778 54.000 -0.342 0.000 0.833 175 D CB -0.077 40.505 40.800 -0.362 0.000 0.961 175 D HN 0.205 nan 8.370 nan 0.000 0.470 176 I N 0.511 120.665 120.570 -0.694 0.000 2.315 176 I HA -0.230 3.940 4.170 0.000 0.000 0.248 176 I C 2.214 178.193 176.117 -0.230 0.000 1.117 176 I CA 0.734 61.698 61.300 -0.561 0.000 1.404 176 I CB -0.046 37.737 38.000 -0.362 0.000 1.071 176 I HN -0.099 nan 8.210 nan 0.000 0.419 177 S N 0.133 115.750 115.700 -0.139 0.000 2.368 177 S HA -0.167 4.303 4.470 0.000 0.000 0.225 177 S C 2.044 176.631 174.600 -0.021 0.000 1.030 177 S CA 1.940 60.128 58.200 -0.020 0.000 0.999 177 S CB -0.379 62.874 63.200 0.088 0.000 0.844 177 S HN 0.463 nan 8.310 nan 0.000 0.459 178 T N 2.469 116.993 114.554 -0.050 0.000 2.708 178 T HA -0.037 4.313 4.350 0.000 0.000 0.266 178 T C 2.174 176.869 174.700 -0.008 0.000 1.037 178 T CA 1.232 63.318 62.100 -0.022 0.000 1.146 178 T CB -0.546 68.309 68.868 -0.022 0.000 0.865 178 T HN 0.459 nan 8.240 nan 0.000 0.435 179 A N 1.358 124.162 122.820 -0.026 0.000 1.908 179 A HA -0.040 4.280 4.320 0.000 0.000 0.218 179 A C 2.250 179.854 177.584 0.035 0.000 1.181 179 A CA 1.349 53.411 52.037 0.042 0.000 0.627 179 A CB -0.911 18.158 19.000 0.115 0.000 0.818 179 A HN 0.395 nan 8.150 nan 0.000 0.445 180 L N 0.148 121.376 121.223 0.009 0.000 2.079 180 L HA -0.077 4.264 4.340 0.000 0.000 0.210 180 L C 2.374 179.258 176.870 0.023 0.000 1.081 180 L CA 2.218 57.069 54.840 0.018 0.000 0.752 180 L CB -0.894 41.170 42.059 0.008 0.000 0.896 180 L HN 0.322 nan 8.230 nan 0.000 0.433 181 G N -1.037 107.775 108.800 0.020 0.000 2.443 181 G HA2 -0.169 3.791 3.960 0.000 0.000 0.219 181 G HA3 -0.169 3.791 3.960 0.000 0.000 0.219 181 G C 1.509 176.422 174.900 0.021 0.000 1.131 181 G CA 0.784 45.897 45.100 0.022 0.000 0.775 181 G HN 0.440 nan 8.290 nan 0.000 0.547 182 L N -0.311 120.927 121.223 0.025 0.000 2.418 182 L HA 0.186 4.526 4.340 0.000 0.000 0.218 182 L C 1.770 178.655 176.870 0.025 0.000 1.125 182 L CA 0.050 54.906 54.840 0.026 0.000 0.835 182 L CB -0.152 41.928 42.059 0.034 0.000 0.953 182 L HN 0.109 nan 8.230 nan 0.000 0.454 183 K N 0.000 120.416 120.400 0.027 0.000 2.780 183 K HA 0.000 4.320 4.320 0.000 0.000 0.191 183 K CA 0.000 56.301 56.287 0.023 0.000 0.838 183 K CB 0.000 32.514 32.500 0.024 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543