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 2hyt_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTRAEXEETR ATLLATARKV FSERGYADTS XDDLTAQASL TRGALYHHFG DATA SEQUENCE DKKGLLAAVV EQIDAEXDER LQAISDTAED DWEGFRCRCR AYLEXALEPE DATA SEQUENCE IQRIVLRDAR AVLGGASPDS QRHCVESXQR LIDNLIRQGV VAEADPQALA DATA SEQUENCE SLIYGSLAEA AFWIAEGEDG NARLAQGVAA LELLLRGLLV KPR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.311 176.300 0.019 0.000 0.893 4 R CA 0.000 56.114 56.100 0.023 0.000 0.921 4 R CB 0.000 30.322 30.300 0.037 0.000 0.687 5 T N -1.311 113.253 114.554 0.018 0.000 2.849 5 T HA 0.370 4.719 4.350 -0.002 0.000 0.284 5 T C 1.326 176.035 174.700 0.015 0.000 1.004 5 T CA 0.188 62.296 62.100 0.013 0.000 1.021 5 T CB 1.626 70.501 68.868 0.012 0.000 1.013 5 T HN 1.053 nan 8.240 nan 0.000 0.527 6 R N 0.610 121.115 120.500 0.008 0.000 2.091 6 R HA -0.081 4.258 4.340 -0.002 0.000 0.238 6 R C 2.739 179.047 176.300 0.014 0.000 1.136 6 R CA 1.989 58.093 56.100 0.006 0.000 0.959 6 R CB -1.809 28.492 30.300 0.001 0.000 0.856 6 R HN 0.912 nan 8.270 nan 0.000 0.437 7 A N 0.672 123.500 122.820 0.014 0.000 1.902 7 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 7 A C 1.413 179.010 177.584 0.022 0.000 1.181 7 A CA 1.469 53.516 52.037 0.016 0.000 0.623 7 A CB -0.457 18.550 19.000 0.012 0.000 0.818 7 A HN 0.746 nan 8.150 nan 0.000 0.443 11 E N 1.413 121.627 120.200 0.023 0.000 2.051 11 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 11 E C 1.487 178.082 176.600 -0.008 0.000 0.991 11 E CA 1.975 58.381 56.400 0.010 0.000 0.799 11 E CB 0.116 29.823 29.700 0.012 0.000 0.748 11 E HN 0.111 nan 8.360 nan 0.000 0.449 12 T N 0.907 115.456 114.554 -0.008 0.000 2.746 12 T HA -0.172 4.177 4.350 -0.002 0.000 0.267 12 T C 1.872 176.446 174.700 -0.210 0.000 1.039 12 T CA 1.373 63.428 62.100 -0.076 0.000 1.142 12 T CB -0.303 68.551 68.868 -0.023 0.000 0.866 12 T HN 0.199 nan 8.240 nan 0.000 0.444 13 R N 0.991 121.356 120.500 -0.225 0.000 2.096 13 R HA -0.135 4.204 4.340 -0.002 0.000 0.240 13 R C 2.599 178.904 176.300 0.009 0.000 1.139 13 R CA 1.674 57.646 56.100 -0.213 0.000 0.952 13 R CB -0.526 29.751 30.300 -0.040 0.000 0.854 13 R HN 0.386 nan 8.270 nan 0.000 0.436 14 A N 0.175 123.001 122.820 0.010 0.000 1.908 14 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 14 A C 2.269 179.859 177.584 0.009 0.000 1.181 14 A CA 2.244 54.298 52.037 0.029 0.000 0.627 14 A CB -1.112 17.898 19.000 0.017 0.000 0.818 14 A HN 0.699 nan 8.150 nan 0.000 0.445 15 T N -1.453 113.091 114.554 -0.017 0.000 2.746 15 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 15 T C 1.827 176.508 174.700 -0.031 0.000 1.039 15 T CA 1.518 63.603 62.100 -0.026 0.000 1.142 15 T CB -0.582 68.266 68.868 -0.033 0.000 0.866 15 T HN 0.300 nan 8.240 nan 0.000 0.444 16 L N 0.024 121.234 121.223 -0.023 0.000 2.093 16 L HA 0.133 4.472 4.340 -0.002 0.000 0.208 16 L C 2.801 179.658 176.870 -0.020 0.000 1.085 16 L CA 0.905 55.748 54.840 0.004 0.000 0.755 16 L CB -0.565 41.549 42.059 0.092 0.000 0.904 16 L HN 0.252 nan 8.230 nan 0.000 0.435 17 L N -0.371 120.872 121.223 0.033 0.000 2.017 17 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 17 L C 2.762 179.590 176.870 -0.071 0.000 1.073 17 L CA 1.400 56.215 54.840 -0.043 0.000 0.745 17 L CB -0.279 41.814 42.059 0.056 0.000 0.894 17 L HN 0.237 nan 8.230 nan 0.000 0.432 18 A N -1.290 121.505 122.820 -0.042 0.000 1.902 18 A HA -0.200 4.118 4.320 -0.002 0.000 0.217 18 A C 2.250 179.787 177.584 -0.077 0.000 1.181 18 A CA 2.253 54.263 52.037 -0.045 0.000 0.623 18 A CB -0.959 18.024 19.000 -0.028 0.000 0.818 18 A HN 0.444 nan 8.150 nan 0.000 0.443 19 T N 0.210 114.707 114.554 -0.094 0.000 2.777 19 T HA 0.013 4.362 4.350 -0.002 0.000 0.266 19 T C 2.233 176.802 174.700 -0.217 0.000 1.040 19 T CA 1.464 63.489 62.100 -0.126 0.000 1.141 19 T CB -0.427 68.374 68.868 -0.111 0.000 0.868 19 T HN 0.588 nan 8.240 nan 0.000 0.444 20 A N 1.847 124.492 122.820 -0.292 0.000 1.908 20 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 20 A C 2.362 179.637 177.584 -0.514 0.000 1.181 20 A CA 1.554 53.244 52.037 -0.577 0.000 0.627 20 A CB -0.529 18.130 19.000 -0.569 0.000 0.818 20 A HN 0.410 nan 8.150 nan 0.000 0.445 21 R N -0.623 119.764 120.500 -0.188 0.000 2.091 21 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 21 R C 2.394 178.680 176.300 -0.025 0.000 1.136 21 R CA 1.787 57.875 56.100 -0.021 0.000 0.959 21 R CB -0.270 30.029 30.300 -0.001 0.000 0.856 21 R HN 0.631 nan 8.270 nan 0.000 0.437 22 K N 0.554 120.908 120.400 -0.075 0.000 2.025 22 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 22 K C 1.919 178.488 176.600 -0.053 0.000 1.049 22 K CA 1.285 57.542 56.287 -0.051 0.000 0.933 22 K CB 0.103 32.568 32.500 -0.059 0.000 0.714 22 K HN -0.016 nan 8.250 nan 0.000 0.438 23 V N 0.923 120.758 119.914 -0.132 0.000 2.358 23 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 23 V C 2.088 178.187 176.094 0.007 0.000 1.047 23 V CA 1.518 63.746 62.300 -0.119 0.000 1.035 23 V CB -0.589 31.102 31.823 -0.221 0.000 0.658 23 V HN 0.228 nan 8.190 nan 0.000 0.452 24 F N 0.457 120.405 119.950 -0.003 0.000 2.216 24 F HA -0.132 4.394 4.527 -0.003 0.000 0.300 24 F C 2.774 178.585 175.800 0.019 0.000 1.085 24 F CA 1.415 59.430 58.000 0.025 0.000 1.326 24 F CB -1.198 37.845 39.000 0.071 0.000 1.027 24 F HN 0.152 nan 8.300 nan 0.000 0.497 25 S N -0.188 115.618 115.700 0.177 0.000 2.368 25 S HA -0.155 4.314 4.470 -0.002 0.000 0.224 25 S C 2.284 176.924 174.600 0.066 0.000 1.029 25 S CA 1.580 59.837 58.200 0.096 0.000 0.988 25 S CB -0.166 63.066 63.200 0.053 0.000 0.838 25 S HN 0.324 nan 8.310 nan 0.000 0.462 26 E N 0.502 120.733 120.200 0.052 0.000 2.107 26 E HA 0.110 4.459 4.350 -0.002 0.000 0.191 26 E C 2.310 178.934 176.600 0.041 0.000 0.982 26 E CA 0.901 57.320 56.400 0.032 0.000 0.809 26 E CB -0.184 29.523 29.700 0.012 0.000 0.756 26 E HN 0.473 nan 8.360 nan 0.000 0.459 27 R N -1.337 119.203 120.500 0.067 0.000 2.279 27 R HA 0.334 4.673 4.340 -0.002 0.000 0.195 27 R C 1.067 177.413 176.300 0.076 0.000 0.905 27 R CA 0.736 56.874 56.100 0.063 0.000 1.044 27 R CB 0.857 31.194 30.300 0.062 0.000 1.056 27 R HN 0.321 nan 8.270 nan 0.000 0.535 28 G N 0.911 109.780 108.800 0.116 0.000 2.788 28 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.686 28 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.686 28 G C -0.056 174.902 174.900 0.098 0.000 1.147 28 G CA -0.149 45.008 45.100 0.095 0.000 0.755 28 G HN 0.199 nan 8.290 nan 0.000 0.634 29 Y N 1.950 122.158 120.300 -0.153 0.000 2.114 29 Y HA 0.116 4.665 4.550 -0.002 0.000 0.284 29 Y C 2.904 178.660 175.900 -0.239 0.000 1.143 29 Y CA 3.283 61.100 58.100 -0.472 0.000 1.135 29 Y CB -0.420 37.666 38.460 -0.624 0.000 0.980 29 Y HN 1.110 nan 8.280 nan 0.000 0.499 30 A N 0.064 122.824 122.820 -0.100 0.000 1.972 30 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 30 A C 1.606 179.108 177.584 -0.136 0.000 1.169 30 A CA 2.026 53.980 52.037 -0.137 0.000 0.635 30 A CB -0.898 18.097 19.000 -0.008 0.000 0.810 30 A HN 0.629 nan 8.150 nan 0.000 0.446 31 D N -0.891 119.463 120.400 -0.076 0.000 2.347 31 D HA 0.041 4.680 4.640 -0.002 0.000 0.215 31 D C 0.003 176.284 176.300 -0.032 0.000 0.976 31 D CA 1.043 55.021 54.000 -0.036 0.000 0.884 31 D CB 0.037 40.837 40.800 -0.001 0.000 0.915 31 D HN 0.280 nan 8.370 nan 0.000 0.526 32 T N 0.563 115.090 114.554 -0.047 0.000 2.821 32 T HA 0.374 4.722 4.350 -0.002 0.000 0.307 32 T C 0.267 174.955 174.700 -0.020 0.000 1.034 32 T CA -0.807 61.307 62.100 0.024 0.000 0.953 32 T CB 1.261 70.245 68.868 0.193 0.000 0.968 32 T HN 0.049 nan 8.240 nan 0.000 0.462 36 D N 0.970 121.361 120.400 -0.015 0.000 2.117 36 D HA -0.092 4.547 4.640 -0.002 0.000 0.197 36 D C 2.153 178.427 176.300 -0.043 0.000 0.987 36 D CA 0.678 54.666 54.000 -0.020 0.000 0.829 36 D CB 0.059 40.852 40.800 -0.011 0.000 0.961 36 D HN 0.130 nan 8.370 nan 0.000 0.460 37 L N 0.987 122.169 121.223 -0.068 0.000 2.056 37 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 37 L C 2.184 178.995 176.870 -0.100 0.000 1.078 37 L CA 1.747 56.514 54.840 -0.121 0.000 0.749 37 L CB -1.096 40.847 42.059 -0.193 0.000 0.901 37 L HN -0.055 nan 8.230 nan 0.000 0.433 38 T N 0.061 114.567 114.554 -0.080 0.000 2.684 38 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 38 T C 1.893 176.571 174.700 -0.037 0.000 1.036 38 T CA 1.599 63.667 62.100 -0.054 0.000 1.148 38 T CB -0.553 68.291 68.868 -0.039 0.000 0.863 38 T HN 0.532 nan 8.240 nan 0.000 0.436 39 A N 1.244 124.046 122.820 -0.030 0.000 1.873 39 A HA -0.146 4.173 4.320 -0.002 0.000 0.215 39 A C 2.281 179.848 177.584 -0.028 0.000 1.186 39 A CA 1.525 53.549 52.037 -0.021 0.000 0.616 39 A CB -0.668 18.324 19.000 -0.014 0.000 0.823 39 A HN 0.553 nan 8.150 nan 0.000 0.442 40 Q N -0.967 118.810 119.800 -0.039 0.000 2.167 40 Q HA -0.002 4.337 4.340 -0.002 0.000 0.202 40 Q C 1.926 177.898 176.000 -0.047 0.000 0.970 40 Q CA 1.251 57.029 55.803 -0.041 0.000 0.855 40 Q CB -0.238 28.471 28.738 -0.048 0.000 0.911 40 Q HN 0.660 nan 8.270 nan 0.000 0.438 41 A N -0.159 122.626 122.820 -0.058 0.000 2.308 41 A HA 0.153 4.472 4.320 -0.002 0.000 0.217 41 A C 0.811 178.371 177.584 -0.041 0.000 1.216 41 A CA 0.177 52.179 52.037 -0.058 0.000 0.864 41 A CB 0.334 19.285 19.000 -0.081 0.000 0.902 41 A HN 0.139 nan 8.150 nan 0.000 0.499 42 S N -0.858 114.823 115.700 -0.032 0.000 3.631 42 S HA -0.134 4.335 4.470 -0.002 0.000 0.366 42 S C 0.124 174.713 174.600 -0.018 0.000 0.993 42 S CA 0.565 58.752 58.200 -0.021 0.000 1.167 42 S CB -1.982 61.207 63.200 -0.018 0.000 0.909 42 S HN 0.487 nan 8.310 nan 0.000 0.478 43 L N 1.767 122.978 121.223 -0.020 0.000 2.421 43 L HA 0.419 4.758 4.340 -0.002 0.000 0.263 43 L C 1.370 178.241 176.870 0.001 0.000 1.122 43 L CA -0.427 54.406 54.840 -0.011 0.000 0.804 43 L CB 0.597 42.645 42.059 -0.017 0.000 1.150 43 L HN 0.472 nan 8.230 nan 0.000 0.457 44 T N -0.607 113.953 114.554 0.011 0.000 2.930 44 T HA 0.167 4.516 4.350 -0.002 0.000 0.306 44 T C 0.358 175.076 174.700 0.031 0.000 1.045 44 T CA -0.678 61.433 62.100 0.018 0.000 1.134 44 T CB 0.354 69.233 68.868 0.018 0.000 0.961 44 T HN 0.457 nan 8.240 nan 0.000 0.545 45 R N 1.506 122.026 120.500 0.034 0.000 2.570 45 R HA 0.370 4.709 4.340 -0.002 0.000 0.277 45 R C 1.673 178.023 176.300 0.083 0.000 1.039 45 R CA 0.988 57.122 56.100 0.058 0.000 1.065 45 R CB 0.027 30.360 30.300 0.055 0.000 0.964 45 R HN 1.144 nan 8.270 nan 0.000 0.428 46 G N 1.395 110.279 108.800 0.140 0.000 2.199 46 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.254 46 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.254 46 G C 0.946 175.965 174.900 0.198 0.000 0.982 46 G CA 0.377 45.605 45.100 0.213 0.000 0.632 46 G HN 0.715 nan 8.290 nan 0.000 0.529 47 A N 0.315 123.220 122.820 0.141 0.000 1.877 47 A HA 0.250 4.569 4.320 -0.002 0.000 0.216 47 A C 2.463 180.217 177.584 0.283 0.000 1.186 47 A CA 1.967 54.129 52.037 0.209 0.000 0.620 47 A CB -0.431 18.650 19.000 0.134 0.000 0.822 47 A HN 0.859 nan 8.150 nan 0.000 0.443 48 L N -2.084 119.232 121.223 0.155 0.000 2.046 48 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 48 L C 2.618 179.620 176.870 0.220 0.000 1.077 48 L CA 1.378 56.338 54.840 0.200 0.000 0.747 48 L CB -0.710 41.332 42.059 -0.029 0.000 0.896 48 L HN 0.449 nan 8.230 nan 0.000 0.432 49 Y N -1.025 119.413 120.300 0.229 0.000 2.181 49 Y HA -0.279 4.272 4.550 0.002 0.000 0.288 49 Y C 2.788 178.783 175.900 0.159 0.000 1.146 49 Y CA 1.653 59.862 58.100 0.183 0.000 1.164 49 Y CB -0.876 37.661 38.460 0.129 0.000 0.982 49 Y HN 0.222 nan 8.280 nan 0.000 0.515 50 H N -0.979 118.204 119.070 0.189 0.000 2.353 50 H HA -0.151 4.404 4.556 -0.003 0.000 0.300 50 H C 2.064 177.300 175.328 -0.153 0.000 1.090 50 H CA 2.278 58.332 56.048 0.011 0.000 1.327 50 H CB -0.212 29.534 29.762 -0.027 0.000 1.383 50 H HN 0.346 nan 8.280 nan 0.000 0.508 51 H N -1.885 117.058 119.070 -0.211 0.000 2.415 51 H HA -0.019 4.536 4.556 -0.002 0.000 0.297 51 H C 0.959 175.851 175.328 -0.726 0.000 1.048 51 H CA 1.407 57.076 56.048 -0.631 0.000 1.365 51 H CB 0.264 29.466 29.762 -0.933 0.000 1.421 51 H HN 0.409 nan 8.280 nan 0.000 0.533 52 F N -1.267 118.763 119.950 0.134 0.000 2.746 52 F HA 0.275 4.800 4.527 -0.003 0.000 0.313 52 F C 1.946 177.815 175.800 0.115 0.000 1.095 52 F CA 0.555 58.619 58.000 0.108 0.000 1.224 52 F CB 0.873 39.936 39.000 0.106 0.000 1.060 52 F HN 0.244 nan 8.300 nan 0.000 0.584 53 G N 0.729 109.692 108.800 0.271 0.000 3.909 53 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 53 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 53 G C -0.119 174.983 174.900 0.336 0.000 1.404 53 G CA 0.504 45.746 45.100 0.237 0.000 0.905 53 G HN 0.446 nan 8.290 nan 0.000 0.589 54 D N -1.226 119.362 120.400 0.313 0.000 2.677 54 D HA 0.476 5.115 4.640 -0.002 0.000 0.298 54 D C 0.789 177.236 176.300 0.244 0.000 1.250 54 D CA -0.083 54.102 54.000 0.309 0.000 0.888 54 D CB 0.616 41.542 40.800 0.210 0.000 1.397 54 D HN 0.278 nan 8.370 nan 0.000 0.461 55 K N -0.117 120.407 120.400 0.206 0.000 2.057 55 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 55 K C 1.528 178.255 176.600 0.212 0.000 1.049 55 K CA 1.205 57.597 56.287 0.175 0.000 0.931 55 K CB 0.017 32.580 32.500 0.106 0.000 0.714 55 K HN 0.314 nan 8.250 nan 0.000 0.440 56 K N -0.549 119.962 120.400 0.184 0.000 2.097 56 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 56 K C 2.145 178.817 176.600 0.121 0.000 1.049 56 K CA 1.313 57.688 56.287 0.147 0.000 0.933 56 K CB -0.230 32.337 32.500 0.110 0.000 0.717 56 K HN 0.315 nan 8.250 nan 0.000 0.442 57 G N 1.736 110.626 108.800 0.150 0.000 2.418 57 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 57 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 57 G C 1.433 176.432 174.900 0.165 0.000 1.158 57 G CA 0.480 45.684 45.100 0.173 0.000 0.771 57 G HN 0.144 nan 8.290 nan 0.000 0.545 58 L N 0.274 121.558 121.223 0.102 0.000 2.017 58 L HA 0.037 4.376 4.340 -0.002 0.000 0.208 58 L C 2.559 179.400 176.870 -0.048 0.000 1.073 58 L CA 1.689 56.417 54.840 -0.188 0.000 0.745 58 L CB -0.800 41.140 42.059 -0.198 0.000 0.894 58 L HN 0.193 nan 8.230 nan 0.000 0.432 59 L N 0.099 121.367 121.223 0.073 0.000 2.012 59 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 59 L C 2.520 179.365 176.870 -0.041 0.000 1.073 59 L CA 2.226 57.052 54.840 -0.023 0.000 0.748 59 L CB -1.198 40.744 42.059 -0.196 0.000 0.891 59 L HN 0.325 nan 8.230 nan 0.000 0.431 60 A N -0.702 122.118 122.820 0.001 0.000 1.940 60 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 60 A C 2.433 180.035 177.584 0.030 0.000 1.176 60 A CA 1.910 53.956 52.037 0.016 0.000 0.631 60 A CB -1.128 17.899 19.000 0.044 0.000 0.814 60 A HN 0.597 nan 8.150 nan 0.000 0.446 61 A N -0.709 122.141 122.820 0.050 0.000 1.898 61 A HA 0.067 4.385 4.320 -0.002 0.000 0.216 61 A C 2.220 179.821 177.584 0.029 0.000 1.181 61 A CA 1.584 53.667 52.037 0.077 0.000 0.620 61 A CB -0.845 18.265 19.000 0.183 0.000 0.819 61 A HN 0.353 nan 8.150 nan 0.000 0.442 62 V N -0.310 119.599 119.914 -0.009 0.000 2.295 62 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 62 V C 2.590 178.686 176.094 0.002 0.000 1.049 62 V CA 2.065 64.367 62.300 0.004 0.000 1.024 62 V CB -0.785 31.065 31.823 0.046 0.000 0.648 62 V HN 0.368 nan 8.190 nan 0.000 0.447 63 V N -0.006 119.900 119.914 -0.012 0.000 2.287 63 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 63 V C 2.482 178.575 176.094 -0.001 0.000 1.053 63 V CA 2.439 64.730 62.300 -0.015 0.000 1.027 63 V CB -0.641 31.167 31.823 -0.025 0.000 0.646 63 V HN 0.718 nan 8.190 nan 0.000 0.447 64 E N -0.168 120.035 120.200 0.006 0.000 2.097 64 E HA -0.361 3.988 4.350 -0.002 0.000 0.196 64 E C 2.225 178.825 176.600 0.001 0.000 1.000 64 E CA 2.008 58.410 56.400 0.002 0.000 0.804 64 E CB -0.092 29.614 29.700 0.010 0.000 0.740 64 E HN 0.613 nan 8.360 nan 0.000 0.454 65 Q N 0.725 120.531 119.800 0.010 0.000 2.046 65 Q HA -0.101 4.238 4.340 -0.002 0.000 0.200 65 Q C 2.076 178.078 176.000 0.005 0.000 0.975 65 Q CA 1.723 57.532 55.803 0.010 0.000 0.836 65 Q CB -0.251 28.496 28.738 0.015 0.000 0.896 65 Q HN 0.453 nan 8.270 nan 0.000 0.428 66 I N 0.736 121.307 120.570 0.002 0.000 2.208 66 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 66 I C 1.614 177.731 176.117 -0.001 0.000 1.097 66 I CA 1.440 62.737 61.300 -0.004 0.000 1.363 66 I CB -0.422 37.571 38.000 -0.012 0.000 1.051 66 I HN 0.238 nan 8.210 nan 0.000 0.413 67 D N 1.097 121.501 120.400 0.006 0.000 2.104 67 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 67 D C 2.263 178.582 176.300 0.031 0.000 0.994 67 D CA 1.700 55.714 54.000 0.023 0.000 0.830 67 D CB -0.244 40.568 40.800 0.020 0.000 0.959 67 D HN 0.364 nan 8.370 nan 0.000 0.452 68 A N 0.987 123.816 122.820 0.015 0.000 1.902 68 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 68 A C 1.296 178.898 177.584 0.030 0.000 1.181 68 A CA 1.052 53.103 52.037 0.022 0.000 0.623 68 A CB -0.428 18.575 19.000 0.005 0.000 0.818 68 A HN 0.236 nan 8.150 nan 0.000 0.443 72 E N 1.531 121.760 120.200 0.048 0.000 2.077 72 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 72 E C 1.875 178.490 176.600 0.025 0.000 0.989 72 E CA 1.092 57.512 56.400 0.035 0.000 0.800 72 E CB 0.269 29.986 29.700 0.027 0.000 0.746 72 E HN 0.102 nan 8.360 nan 0.000 0.452 73 R N -0.075 120.438 120.500 0.021 0.000 2.081 73 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 73 R C 2.558 178.868 176.300 0.016 0.000 1.131 73 R CA 1.278 57.386 56.100 0.012 0.000 0.960 73 R CB -0.221 30.080 30.300 0.001 0.000 0.856 73 R HN 0.254 nan 8.270 nan 0.000 0.436 74 L N 0.084 121.325 121.223 0.030 0.000 2.072 74 L HA -0.161 4.178 4.340 -0.002 0.000 0.205 74 L C 2.647 179.535 176.870 0.030 0.000 1.079 74 L CA 1.033 55.895 54.840 0.038 0.000 0.752 74 L CB -0.344 41.760 42.059 0.076 0.000 0.906 74 L HN 0.117 nan 8.230 nan 0.000 0.436 75 Q N 0.503 120.321 119.800 0.031 0.000 2.135 75 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 75 Q C 2.164 178.176 176.000 0.020 0.000 0.981 75 Q CA 2.049 57.866 55.803 0.025 0.000 0.856 75 Q CB -0.246 28.506 28.738 0.022 0.000 0.902 75 Q HN 0.434 nan 8.270 nan 0.000 0.425 76 A N 0.022 122.852 122.820 0.018 0.000 1.972 76 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 76 A C 2.096 179.687 177.584 0.010 0.000 1.169 76 A CA 1.368 53.413 52.037 0.013 0.000 0.635 76 A CB -0.679 18.327 19.000 0.011 0.000 0.810 76 A HN 0.493 nan 8.150 nan 0.000 0.446 77 I N 0.617 121.192 120.570 0.008 0.000 2.179 77 I HA -0.263 3.905 4.170 -0.002 0.000 0.242 77 I C 2.788 178.910 176.117 0.007 0.000 1.088 77 I CA 1.777 63.078 61.300 0.001 0.000 1.357 77 I CB -0.237 37.756 38.000 -0.011 0.000 1.051 77 I HN 0.483 nan 8.210 nan 0.000 0.409 78 S N -0.502 115.208 115.700 0.017 0.000 2.436 78 S HA -0.092 4.377 4.470 -0.002 0.000 0.228 78 S C 1.523 176.142 174.600 0.031 0.000 1.014 78 S CA 0.637 58.856 58.200 0.032 0.000 0.950 78 S CB -0.291 62.942 63.200 0.055 0.000 0.784 78 S HN 0.330 nan 8.310 nan 0.000 0.504 79 D N 2.454 122.868 120.400 0.024 0.000 2.144 79 D HA -0.048 4.591 4.640 -0.002 0.000 0.200 79 D C 2.172 178.484 176.300 0.020 0.000 0.978 79 D CA 1.897 55.910 54.000 0.022 0.000 0.833 79 D CB -0.487 40.324 40.800 0.018 0.000 0.961 79 D HN 0.722 nan 8.370 nan 0.000 0.470 80 T N -2.141 112.423 114.554 0.017 0.000 3.081 80 T HA 0.385 4.734 4.350 -0.002 0.000 0.250 80 T C 0.920 175.630 174.700 0.017 0.000 1.100 80 T CA -0.022 62.087 62.100 0.015 0.000 1.038 80 T CB 0.055 68.929 68.868 0.010 0.000 0.962 80 T HN 0.070 nan 8.240 nan 0.000 0.516 81 A N 1.154 123.986 122.820 0.021 0.000 2.511 81 A HA 0.545 4.864 4.320 -0.002 0.000 0.242 81 A C 1.550 179.152 177.584 0.030 0.000 1.069 81 A CA 0.370 52.422 52.037 0.025 0.000 0.763 81 A CB -0.202 18.817 19.000 0.032 0.000 1.001 81 A HN 0.606 nan 8.150 nan 0.000 0.498 82 E N 1.520 121.738 120.200 0.030 0.000 2.076 82 E HA 0.017 4.366 4.350 -0.002 0.000 0.190 82 E C 0.434 177.061 176.600 0.046 0.000 0.979 82 E CA 1.377 57.797 56.400 0.033 0.000 0.807 82 E CB -0.267 29.450 29.700 0.029 0.000 0.761 82 E HN 0.882 nan 8.360 nan 0.000 0.454 83 D N -1.033 119.402 120.400 0.059 0.000 2.391 83 D HA 0.242 4.881 4.640 -0.002 0.000 0.245 83 D C -0.174 176.191 176.300 0.109 0.000 1.069 83 D CA -0.468 53.585 54.000 0.088 0.000 0.831 83 D CB 1.630 42.493 40.800 0.106 0.000 1.204 83 D HN -0.043 nan 8.370 nan 0.000 0.503 84 D N 2.882 123.359 120.400 0.128 0.000 2.183 84 D HA -0.115 4.524 4.640 -0.002 0.000 0.203 84 D C 1.450 177.880 176.300 0.217 0.000 0.969 84 D CA 0.472 54.555 54.000 0.138 0.000 0.842 84 D CB -0.113 40.755 40.800 0.112 0.000 0.957 84 D HN 0.635 nan 8.370 nan 0.000 0.484 85 W N 2.009 123.350 121.300 0.067 0.000 2.358 85 W HA -0.152 4.507 4.660 -0.002 0.000 0.303 85 W C 1.632 178.251 176.519 0.167 0.000 1.208 85 W CA 1.007 58.420 57.345 0.113 0.000 1.274 85 W CB 0.126 29.627 29.460 0.068 0.000 1.138 85 W HN 0.002 nan 8.180 nan 0.000 0.515 86 E N -0.262 119.972 120.200 0.057 0.000 2.110 86 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 86 E C 2.411 178.951 176.600 -0.100 0.000 0.988 86 E CA 1.246 57.600 56.400 -0.076 0.000 0.804 86 E CB -0.678 29.040 29.700 0.029 0.000 0.745 86 E HN 0.353 nan 8.360 nan 0.000 0.458 87 G N 0.762 109.552 108.800 -0.016 0.000 2.422 87 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 87 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 87 G C 1.346 176.224 174.900 -0.036 0.000 1.146 87 G CA 0.492 45.585 45.100 -0.012 0.000 0.769 87 G HN 0.280 nan 8.290 nan 0.000 0.547 88 F N 1.600 121.432 119.950 -0.197 0.000 2.113 88 F HA 0.070 4.596 4.527 -0.002 0.000 0.297 88 F C 2.798 178.391 175.800 -0.344 0.000 1.103 88 F CA 1.348 59.199 58.000 -0.248 0.000 1.248 88 F CB -0.170 38.668 39.000 -0.269 0.000 0.999 88 F HN -0.014 nan 8.300 nan 0.000 0.475 89 R N -0.383 119.717 120.500 -0.667 0.000 2.091 89 R HA -0.195 4.144 4.340 -0.002 0.000 0.238 89 R C 2.336 178.388 176.300 -0.413 0.000 1.136 89 R CA 1.791 57.494 56.100 -0.661 0.000 0.959 89 R CB -1.284 28.705 30.300 -0.518 0.000 0.856 89 R HN 0.377 nan 8.270 nan 0.000 0.437 90 C N -0.046 119.090 119.300 -0.274 0.000 2.429 90 C HA -0.078 4.381 4.460 -0.002 0.000 0.277 90 C C 2.711 177.608 174.990 -0.155 0.000 1.262 90 C CA 0.577 59.496 59.018 -0.166 0.000 1.733 90 C CB -0.854 26.825 27.740 -0.102 0.000 2.010 90 C HN 0.487 nan 8.230 nan 0.000 0.483 91 R N 0.056 120.449 120.500 -0.178 0.000 2.073 91 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 91 R C 2.128 178.338 176.300 -0.150 0.000 1.134 91 R CA 2.307 58.331 56.100 -0.127 0.000 0.952 91 R CB -0.595 29.645 30.300 -0.099 0.000 0.850 91 R HN 0.547 nan 8.270 nan 0.000 0.433 92 C N 0.393 119.497 119.300 -0.327 0.000 2.432 92 C HA -0.019 4.440 4.460 -0.002 0.000 0.277 92 C C 2.662 177.565 174.990 -0.145 0.000 1.249 92 C CA 0.759 59.594 59.018 -0.304 0.000 1.725 92 C CB -0.991 26.423 27.740 -0.544 0.000 2.028 92 C HN 0.540 nan 8.230 nan 0.000 0.477 93 R N 0.999 121.402 120.500 -0.161 0.000 2.096 93 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 93 R C 2.393 178.673 176.300 -0.033 0.000 1.127 93 R CA 1.554 57.604 56.100 -0.083 0.000 0.968 93 R CB -0.519 29.725 30.300 -0.094 0.000 0.861 93 R HN 0.565 nan 8.270 nan 0.000 0.440 94 A N 0.386 123.185 122.820 -0.036 0.000 1.933 94 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 94 A C 1.938 179.523 177.584 0.002 0.000 1.175 94 A CA 1.121 53.146 52.037 -0.020 0.000 0.628 94 A CB -0.677 18.309 19.000 -0.024 0.000 0.814 94 A HN 0.434 nan 8.150 nan 0.000 0.444 95 Y N 0.596 120.848 120.300 -0.079 0.000 2.165 95 Y HA -0.200 4.349 4.550 -0.002 0.000 0.286 95 Y C 2.007 177.864 175.900 -0.070 0.000 1.155 95 Y CA 1.996 60.055 58.100 -0.069 0.000 1.164 95 Y CB -0.190 38.226 38.460 -0.073 0.000 0.978 95 Y HN 0.238 nan 8.280 nan 0.000 0.513 96 L N -0.212 121.084 121.223 0.121 0.000 2.056 96 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 96 L C 1.251 178.102 176.870 -0.030 0.000 1.078 96 L CA 0.825 55.696 54.840 0.052 0.000 0.749 96 L CB -0.709 41.390 42.059 0.067 0.000 0.901 96 L HN 0.207 nan 8.230 nan 0.000 0.433 100 L N 0.910 122.087 121.223 -0.076 0.000 2.640 100 L HA 0.242 4.581 4.340 -0.002 0.000 0.230 100 L C 0.182 177.020 176.870 -0.055 0.000 1.123 100 L CA 0.117 54.920 54.840 -0.061 0.000 0.900 100 L CB 0.207 42.234 42.059 -0.054 0.000 1.146 100 L HN 0.325 nan 8.230 nan 0.000 0.484 101 E N 1.331 121.494 120.200 -0.062 0.000 2.290 101 E HA 0.041 4.390 4.350 -0.002 0.000 0.277 101 E C -1.582 174.992 176.600 -0.044 0.000 1.035 101 E CA -1.703 54.666 56.400 -0.051 0.000 0.873 101 E CB 0.987 30.652 29.700 -0.058 0.000 1.029 101 E HN -0.053 nan 8.360 nan 0.000 0.419 102 P HA -0.247 nan 4.420 nan 0.000 0.216 102 P C 1.189 178.478 177.300 -0.019 0.000 1.153 102 P CA 1.280 64.366 63.100 -0.023 0.000 0.858 102 P CB 0.273 31.965 31.700 -0.013 0.000 0.789 103 E N -0.521 119.668 120.200 -0.017 0.000 2.047 103 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 103 E C 1.959 178.541 176.600 -0.030 0.000 0.987 103 E CA 0.939 57.332 56.400 -0.011 0.000 0.799 103 E CB -0.474 29.223 29.700 -0.005 0.000 0.752 103 E HN 0.123 nan 8.360 nan 0.000 0.449 104 I N 0.900 121.441 120.570 -0.049 0.000 2.202 104 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 104 I C 2.869 178.947 176.117 -0.064 0.000 1.091 104 I CA 1.284 62.541 61.300 -0.072 0.000 1.368 104 I CB -0.420 37.514 38.000 -0.110 0.000 1.058 104 I HN 0.292 nan 8.210 nan 0.000 0.410 105 Q N 1.109 120.875 119.800 -0.057 0.000 2.077 105 Q HA -0.251 4.087 4.340 -0.002 0.000 0.206 105 Q C 2.377 178.361 176.000 -0.025 0.000 0.989 105 Q CA 1.893 57.671 55.803 -0.042 0.000 0.853 105 Q CB 0.080 28.793 28.738 -0.042 0.000 0.907 105 Q HN 0.444 nan 8.270 nan 0.000 0.418 106 R N -0.471 120.012 120.500 -0.028 0.000 2.048 106 R HA 0.022 4.361 4.340 -0.002 0.000 0.221 106 R C 2.437 178.704 176.300 -0.056 0.000 1.174 106 R CA 0.869 56.952 56.100 -0.029 0.000 0.971 106 R CB -0.112 30.179 30.300 -0.015 0.000 0.863 106 R HN 0.285 nan 8.270 nan 0.000 0.439 107 I N 0.757 121.287 120.570 -0.065 0.000 2.202 107 I HA -0.183 3.986 4.170 -0.002 0.000 0.242 107 I C 2.359 178.403 176.117 -0.121 0.000 1.091 107 I CA 1.440 62.664 61.300 -0.125 0.000 1.368 107 I CB -0.716 37.235 38.000 -0.081 0.000 1.058 107 I HN -0.012 nan 8.210 nan 0.000 0.410 108 V N 0.484 120.360 119.914 -0.062 0.000 2.374 108 V HA -0.080 4.039 4.120 -0.002 0.000 0.241 108 V C 2.275 178.400 176.094 0.051 0.000 1.034 108 V CA 1.036 63.321 62.300 -0.025 0.000 1.037 108 V CB -0.304 31.497 31.823 -0.037 0.000 0.682 108 V HN 0.257 nan 8.190 nan 0.000 0.463 109 L N -0.950 120.309 121.223 0.059 0.000 2.509 109 L HA 0.130 4.469 4.340 -0.002 0.000 0.222 109 L C 2.401 179.383 176.870 0.187 0.000 1.123 109 L CA 0.773 55.736 54.840 0.206 0.000 0.856 109 L CB -0.196 41.931 42.059 0.115 0.000 0.985 109 L HN 0.236 nan 8.230 nan 0.000 0.456 110 R N -0.884 119.647 120.500 0.053 0.000 2.196 110 R HA 0.074 4.413 4.340 -0.002 0.000 0.186 110 R C 1.465 177.736 176.300 -0.049 0.000 1.163 110 R CA 0.152 56.252 56.100 0.000 0.000 1.146 110 R CB 0.000 30.293 30.300 -0.012 0.000 1.113 110 R HN 0.111 nan 8.270 nan 0.000 0.513 111 D N 1.417 121.755 120.400 -0.103 0.000 2.077 111 D HA -0.070 4.569 4.640 -0.002 0.000 0.196 111 D C 1.817 177.982 176.300 -0.225 0.000 0.986 111 D CA 1.579 55.452 54.000 -0.211 0.000 0.829 111 D CB -0.275 40.267 40.800 -0.429 0.000 0.983 111 D HN 0.202 nan 8.370 nan 0.000 0.453 112 A N 1.208 123.908 122.820 -0.199 0.000 1.933 112 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 112 A C 2.172 179.730 177.584 -0.043 0.000 1.175 112 A CA 1.434 53.395 52.037 -0.128 0.000 0.628 112 A CB -0.533 18.424 19.000 -0.071 0.000 0.814 112 A HN 0.092 nan 8.150 nan 0.000 0.444 113 R N -0.488 120.011 120.500 -0.002 0.000 2.094 113 R HA -0.177 4.161 4.340 -0.002 0.000 0.239 113 R C 2.309 178.556 176.300 -0.088 0.000 1.137 113 R CA 1.695 57.770 56.100 -0.042 0.000 0.943 113 R CB -0.376 29.855 30.300 -0.114 0.000 0.850 113 R HN 0.475 nan 8.270 nan 0.000 0.433 114 A N -0.407 122.365 122.820 -0.080 0.000 1.930 114 A HA -0.024 4.295 4.320 -0.002 0.000 0.215 114 A C 2.137 179.696 177.584 -0.042 0.000 1.176 114 A CA 1.119 53.118 52.037 -0.064 0.000 0.632 114 A CB -0.029 18.943 19.000 -0.047 0.000 0.819 114 A HN 0.236 nan 8.150 nan 0.000 0.445 115 V N -0.679 119.205 119.914 -0.050 0.000 2.500 115 V HA 0.021 4.139 4.120 -0.002 0.000 0.243 115 V C 2.009 178.092 176.094 -0.019 0.000 1.039 115 V CA 1.359 63.644 62.300 -0.026 0.000 1.053 115 V CB -0.275 31.521 31.823 -0.046 0.000 0.695 115 V HN 0.508 nan 8.190 nan 0.000 0.463 116 L N -0.040 121.164 121.223 -0.031 0.000 2.664 116 L HA 0.458 4.797 4.340 -0.002 0.000 0.233 116 L C 1.490 178.364 176.870 0.005 0.000 1.113 116 L CA 0.743 55.578 54.840 -0.008 0.000 0.896 116 L CB 0.217 42.268 42.059 -0.012 0.000 1.163 116 L HN 0.492 nan 8.230 nan 0.000 0.497 117 G N 0.530 109.326 108.800 -0.006 0.000 2.160 117 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.244 117 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.244 117 G C 0.679 175.599 174.900 0.033 0.000 1.022 117 G CA 0.208 45.307 45.100 -0.001 0.000 0.741 117 G HN 0.799 nan 8.290 nan 0.000 0.508 118 G N -0.783 108.053 108.800 0.061 0.000 2.642 118 G HA2 0.363 4.322 3.960 -0.002 0.000 0.231 118 G HA3 0.363 4.322 3.960 -0.002 0.000 0.231 118 G C 0.654 175.649 174.900 0.158 0.000 1.338 118 G CA 1.077 46.287 45.100 0.184 0.000 0.883 118 G HN 2.224 nan 8.290 nan 0.000 0.570 119 A N -0.050 122.894 122.820 0.207 0.000 2.462 119 A HA 0.648 4.967 4.320 -0.002 0.000 0.243 119 A C 1.272 178.929 177.584 0.121 0.000 1.076 119 A CA 1.218 53.349 52.037 0.157 0.000 0.773 119 A CB -0.136 18.987 19.000 0.205 0.000 1.010 119 A HN 2.442 nan 8.150 nan 0.000 0.493 120 S N 2.568 118.317 115.700 0.083 0.000 2.573 120 S HA 0.221 4.690 4.470 -0.002 0.000 0.277 120 S C -1.891 172.749 174.600 0.068 0.000 1.346 120 S CA -0.535 57.703 58.200 0.064 0.000 1.034 120 S CB 0.289 63.513 63.200 0.041 0.000 0.879 120 S HN 0.482 nan 8.310 nan 0.000 0.528 121 P HA -0.122 nan 4.420 nan 0.000 0.216 121 P C 0.775 178.097 177.300 0.037 0.000 1.150 121 P CA 1.326 64.458 63.100 0.053 0.000 0.843 121 P CB -0.021 31.705 31.700 0.044 0.000 0.787 122 D N -1.271 119.147 120.400 0.030 0.000 2.097 122 D HA -0.099 4.540 4.640 -0.002 0.000 0.195 122 D C 2.079 178.395 176.300 0.026 0.000 0.989 122 D CA 1.277 55.291 54.000 0.023 0.000 0.827 122 D CB -0.741 40.066 40.800 0.012 0.000 0.966 122 D HN 0.070 nan 8.370 nan 0.000 0.456 123 S N 0.486 116.199 115.700 0.023 0.000 2.382 123 S HA -0.166 4.303 4.470 -0.002 0.000 0.228 123 S C 1.930 176.527 174.600 -0.004 0.000 1.027 123 S CA 0.877 59.092 58.200 0.025 0.000 0.991 123 S CB -0.160 63.062 63.200 0.037 0.000 0.823 123 S HN 0.357 nan 8.310 nan 0.000 0.469 124 Q N 0.657 120.447 119.800 -0.016 0.000 2.050 124 Q HA -0.066 4.273 4.340 -0.002 0.000 0.202 124 Q C 2.447 178.311 176.000 -0.226 0.000 0.980 124 Q CA 1.157 56.871 55.803 -0.148 0.000 0.840 124 Q CB -0.183 28.585 28.738 0.050 0.000 0.898 124 Q HN 0.434 nan 8.270 nan 0.000 0.424 125 R N -0.393 120.063 120.500 -0.073 0.000 2.096 125 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 125 R C 2.333 178.597 176.300 -0.060 0.000 1.127 125 R CA 1.100 57.166 56.100 -0.057 0.000 0.968 125 R CB -0.367 29.931 30.300 -0.003 0.000 0.861 125 R HN 0.424 nan 8.270 nan 0.000 0.440 126 H N -0.094 118.905 119.070 -0.117 0.000 2.353 126 H HA -0.166 4.389 4.556 -0.001 0.000 0.300 126 H C 2.084 177.326 175.328 -0.144 0.000 1.090 126 H CA 1.705 57.693 56.048 -0.100 0.000 1.327 126 H CB -0.003 29.719 29.762 -0.067 0.000 1.383 126 H HN 0.244 nan 8.280 nan 0.000 0.508 127 C N 0.234 119.410 119.300 -0.207 0.000 2.429 127 C HA -0.094 4.365 4.460 -0.002 0.000 0.277 127 C C 3.012 177.798 174.990 -0.340 0.000 1.262 127 C CA 0.937 59.758 59.018 -0.329 0.000 1.733 127 C CB -1.067 26.254 27.740 -0.699 0.000 2.010 127 C HN 0.404 nan 8.230 nan 0.000 0.483 128 V N 0.385 120.074 119.914 -0.374 0.000 2.343 128 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 128 V C 2.346 178.360 176.094 -0.133 0.000 1.051 128 V CA 2.413 64.592 62.300 -0.203 0.000 1.036 128 V CB -0.806 30.931 31.823 -0.142 0.000 0.654 128 V HN 0.640 nan 8.190 nan 0.000 0.451 129 E N 0.238 120.343 120.200 -0.158 0.000 2.085 129 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 129 E C 1.614 178.129 176.600 -0.142 0.000 0.994 129 E CA 1.117 57.434 56.400 -0.139 0.000 0.801 129 E CB -0.122 29.479 29.700 -0.164 0.000 0.743 129 E HN 0.556 nan 8.360 nan 0.000 0.453 133 R N 0.698 121.185 120.500 -0.022 0.000 2.081 133 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 133 R C 2.250 178.547 176.300 -0.004 0.000 1.131 133 R CA 1.593 57.683 56.100 -0.016 0.000 0.960 133 R CB -0.175 30.111 30.300 -0.022 0.000 0.856 133 R HN 0.243 nan 8.270 nan 0.000 0.436 134 L N 1.117 122.346 121.223 0.010 0.000 2.027 134 L HA -0.145 4.194 4.340 -0.002 0.000 0.206 134 L C 2.042 178.904 176.870 -0.014 0.000 1.074 134 L CA 1.668 56.523 54.840 0.025 0.000 0.745 134 L CB -0.417 41.691 42.059 0.081 0.000 0.898 134 L HN 0.078 nan 8.230 nan 0.000 0.433 135 I N 0.048 120.601 120.570 -0.029 0.000 2.163 135 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 135 I C 2.362 178.447 176.117 -0.053 0.000 1.085 135 I CA 1.855 63.111 61.300 -0.075 0.000 1.347 135 I CB -1.413 36.557 38.000 -0.049 0.000 1.044 135 I HN 0.419 nan 8.210 nan 0.000 0.408 136 D N 1.149 121.531 120.400 -0.030 0.000 2.104 136 D HA -0.252 4.387 4.640 -0.002 0.000 0.194 136 D C 2.038 178.324 176.300 -0.023 0.000 0.994 136 D CA 1.614 55.599 54.000 -0.025 0.000 0.830 136 D CB -0.275 40.514 40.800 -0.018 0.000 0.959 136 D HN 0.239 nan 8.370 nan 0.000 0.452 137 N N 0.148 118.838 118.700 -0.017 0.000 2.069 137 N HA -0.170 4.569 4.740 -0.002 0.000 0.191 137 N C 2.120 177.622 175.510 -0.013 0.000 1.031 137 N CA 1.179 54.224 53.050 -0.009 0.000 0.852 137 N CB -0.357 38.131 38.487 0.003 0.000 1.018 137 N HN 0.310 nan 8.380 nan 0.000 0.423 138 L N 0.555 121.763 121.223 -0.025 0.000 2.141 138 L HA -0.075 4.264 4.340 -0.002 0.000 0.209 138 L C 2.455 179.298 176.870 -0.046 0.000 1.094 138 L CA 0.590 55.413 54.840 -0.028 0.000 0.763 138 L CB -0.251 41.776 42.059 -0.054 0.000 0.908 138 L HN 0.166 nan 8.230 nan 0.000 0.437 139 I N -0.583 119.956 120.570 -0.051 0.000 2.202 139 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 139 I C 2.719 178.813 176.117 -0.038 0.000 1.091 139 I CA 1.174 62.444 61.300 -0.050 0.000 1.368 139 I CB -0.259 37.714 38.000 -0.045 0.000 1.058 139 I HN 0.155 nan 8.210 nan 0.000 0.410 140 R N 0.459 120.942 120.500 -0.028 0.000 2.105 140 R HA -0.190 4.149 4.340 -0.002 0.000 0.239 140 R C 2.169 178.457 176.300 -0.021 0.000 1.135 140 R CA 1.251 57.339 56.100 -0.021 0.000 0.967 140 R CB -0.301 29.989 30.300 -0.015 0.000 0.861 140 R HN 0.498 nan 8.270 nan 0.000 0.442 141 Q N -0.614 119.174 119.800 -0.019 0.000 2.437 141 Q HA -0.021 4.318 4.340 -0.002 0.000 0.210 141 Q C 0.944 176.927 176.000 -0.030 0.000 0.972 141 Q CA 0.798 56.591 55.803 -0.017 0.000 0.903 141 Q CB 0.387 29.122 28.738 -0.005 0.000 0.967 141 Q HN 0.625 nan 8.270 nan 0.000 0.486 142 G N 0.046 108.821 108.800 -0.042 0.000 2.148 142 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.254 142 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.254 142 G C 0.750 175.600 174.900 -0.084 0.000 0.981 142 G CA 0.423 45.489 45.100 -0.057 0.000 0.670 142 G HN 0.291 nan 8.290 nan 0.000 0.528 143 V N -0.665 119.195 119.914 -0.090 0.000 2.379 143 V HA 0.108 4.226 4.120 -0.002 0.000 0.243 143 V C 1.712 177.667 176.094 -0.232 0.000 1.035 143 V CA 1.604 63.815 62.300 -0.149 0.000 1.035 143 V CB 0.209 31.984 31.823 -0.080 0.000 0.673 143 V HN 0.273 nan 8.190 nan 0.000 0.457 144 V N 0.713 120.526 119.914 -0.169 0.000 2.472 144 V HA 0.687 4.806 4.120 -0.002 0.000 0.290 144 V C 0.445 176.468 176.094 -0.120 0.000 1.037 144 V CA -0.778 61.419 62.300 -0.171 0.000 0.908 144 V CB 1.133 32.877 31.823 -0.131 0.000 0.985 144 V HN 0.382 nan 8.190 nan 0.000 0.454 145 A N 3.452 126.204 122.820 -0.113 0.000 2.466 145 A HA 0.260 4.579 4.320 -0.002 0.000 0.238 145 A C 0.400 177.949 177.584 -0.057 0.000 1.074 145 A CA -0.043 51.947 52.037 -0.079 0.000 0.774 145 A CB -0.043 18.916 19.000 -0.069 0.000 1.015 145 A HN 0.957 nan 8.150 nan 0.000 0.498 146 E N 0.017 120.190 120.200 -0.046 0.000 2.465 146 E HA 0.409 4.758 4.350 -0.002 0.000 0.260 146 E C -0.035 176.548 176.600 -0.028 0.000 0.980 146 E CA 1.056 57.435 56.400 -0.035 0.000 0.927 146 E CB 0.220 29.903 29.700 -0.029 0.000 0.934 146 E HN 1.083 nan 8.360 nan 0.000 0.459 147 A N 4.138 126.944 122.820 -0.024 0.000 2.586 147 A HA 0.311 4.630 4.320 -0.002 0.000 0.291 147 A C -1.431 176.145 177.584 -0.014 0.000 1.062 147 A CA -0.701 51.327 52.037 -0.016 0.000 0.666 147 A CB 1.006 19.998 19.000 -0.013 0.000 1.281 147 A HN 0.700 nan 8.150 nan 0.000 0.421 148 D N 1.077 121.472 120.400 -0.008 0.000 2.371 148 D HA 0.436 5.075 4.640 -0.002 0.000 0.256 148 D C -1.452 174.844 176.300 -0.006 0.000 1.193 148 D CA -1.140 52.856 54.000 -0.007 0.000 0.881 148 D CB 1.073 41.872 40.800 -0.003 0.000 1.143 148 D HN 0.111 nan 8.370 nan 0.000 0.473 149 P HA -0.201 nan 4.420 nan 0.000 0.216 149 P C 1.129 178.428 177.300 -0.002 0.000 1.153 149 P CA 1.142 64.237 63.100 -0.010 0.000 0.858 149 P CB 0.153 31.844 31.700 -0.015 0.000 0.789 150 Q N -0.764 119.035 119.800 -0.003 0.000 2.079 150 Q HA -0.125 4.214 4.340 -0.002 0.000 0.200 150 Q C 2.106 178.112 176.000 0.010 0.000 0.974 150 Q CA 1.597 57.400 55.803 -0.000 0.000 0.840 150 Q CB -0.621 28.115 28.738 -0.004 0.000 0.898 150 Q HN 0.084 nan 8.270 nan 0.000 0.430 151 A N 0.675 123.502 122.820 0.011 0.000 1.883 151 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 151 A C 1.956 179.555 177.584 0.025 0.000 1.186 151 A CA 1.469 53.517 52.037 0.017 0.000 0.624 151 A CB -0.809 18.198 19.000 0.012 0.000 0.822 151 A HN 0.475 nan 8.150 nan 0.000 0.444 152 L N -0.424 120.813 121.223 0.022 0.000 2.093 152 L HA 0.029 4.368 4.340 -0.002 0.000 0.208 152 L C 2.643 179.544 176.870 0.053 0.000 1.085 152 L CA 2.034 56.894 54.840 0.033 0.000 0.755 152 L CB -0.853 41.219 42.059 0.021 0.000 0.904 152 L HN 0.343 nan 8.230 nan 0.000 0.435 153 A N -1.523 121.325 122.820 0.046 0.000 1.933 153 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 153 A C 2.374 180.011 177.584 0.088 0.000 1.175 153 A CA 1.880 53.956 52.037 0.064 0.000 0.628 153 A CB -0.829 18.191 19.000 0.032 0.000 0.814 153 A HN 0.518 nan 8.150 nan 0.000 0.444 154 S N -0.114 115.630 115.700 0.073 0.000 2.368 154 S HA -0.081 4.388 4.470 -0.002 0.000 0.224 154 S C 1.818 176.479 174.600 0.101 0.000 1.029 154 S CA 1.382 59.645 58.200 0.105 0.000 0.988 154 S CB -0.441 62.802 63.200 0.072 0.000 0.838 154 S HN 0.505 nan 8.310 nan 0.000 0.462 155 L N 0.993 122.254 121.223 0.063 0.000 1.994 155 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 155 L C 2.244 179.128 176.870 0.025 0.000 1.071 155 L CA 1.290 56.153 54.840 0.039 0.000 0.745 155 L CB -0.582 41.498 42.059 0.035 0.000 0.892 155 L HN 0.287 nan 8.230 nan 0.000 0.431 156 I N -1.463 119.139 120.570 0.053 0.000 2.142 156 I HA -0.358 3.811 4.170 -0.002 0.000 0.240 156 I C 2.589 178.679 176.117 -0.044 0.000 1.078 156 I CA 1.563 62.884 61.300 0.036 0.000 1.343 156 I CB -0.501 37.573 38.000 0.124 0.000 1.046 156 I HN 0.204 nan 8.210 nan 0.000 0.405 157 Y N 2.000 122.241 120.300 -0.098 0.000 2.114 157 Y HA -0.250 4.299 4.550 -0.002 0.000 0.282 157 Y C 2.367 178.168 175.900 -0.164 0.000 1.165 157 Y CA 1.656 59.648 58.100 -0.179 0.000 1.148 157 Y CB -0.979 37.407 38.460 -0.125 0.000 0.972 157 Y HN 0.100 nan 8.280 nan 0.000 0.504 158 G N -0.624 108.008 108.800 -0.279 0.000 2.440 158 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.218 158 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.218 158 G C 1.859 176.598 174.900 -0.268 0.000 1.154 158 G CA 1.559 46.485 45.100 -0.290 0.000 0.767 158 G HN 0.578 nan 8.290 nan 0.000 0.552 159 S N 0.602 116.186 115.700 -0.192 0.000 2.368 159 S HA -0.021 4.448 4.470 -0.002 0.000 0.225 159 S C 2.381 176.868 174.600 -0.189 0.000 1.030 159 S CA 1.278 59.389 58.200 -0.148 0.000 0.999 159 S CB -0.446 62.695 63.200 -0.098 0.000 0.844 159 S HN 0.294 nan 8.310 nan 0.000 0.459 160 L N 1.370 122.411 121.223 -0.304 0.000 2.056 160 L HA 0.040 4.379 4.340 -0.002 0.000 0.207 160 L C 3.268 179.968 176.870 -0.283 0.000 1.078 160 L CA 1.093 55.736 54.840 -0.330 0.000 0.749 160 L CB -0.917 40.764 42.059 -0.630 0.000 0.901 160 L HN 0.477 nan 8.230 nan 0.000 0.433 161 A N -0.069 122.434 122.820 -0.527 0.000 1.902 161 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 161 A C 2.191 179.592 177.584 -0.306 0.000 1.181 161 A CA 2.007 53.786 52.037 -0.430 0.000 0.623 161 A CB -0.429 18.149 19.000 -0.703 0.000 0.818 161 A HN 0.364 nan 8.150 nan 0.000 0.443 162 E N -0.076 120.048 120.200 -0.126 0.000 2.072 162 E HA 0.032 4.381 4.350 -0.002 0.000 0.190 162 E C 2.073 178.765 176.600 0.153 0.000 0.982 162 E CA 1.346 57.809 56.400 0.105 0.000 0.803 162 E CB -0.439 29.300 29.700 0.065 0.000 0.755 162 E HN 0.459 nan 8.360 nan 0.000 0.453 163 A N 0.749 123.612 122.820 0.071 0.000 1.933 163 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 163 A C 2.401 180.129 177.584 0.241 0.000 1.175 163 A CA 2.000 54.138 52.037 0.169 0.000 0.628 163 A CB -0.952 18.098 19.000 0.082 0.000 0.814 163 A HN 0.358 nan 8.150 nan 0.000 0.444 164 A N -0.903 121.984 122.820 0.112 0.000 1.902 164 A HA -0.005 4.314 4.320 -0.002 0.000 0.217 164 A C 1.897 179.520 177.584 0.066 0.000 1.181 164 A CA 1.592 53.651 52.037 0.037 0.000 0.623 164 A CB -0.762 18.202 19.000 -0.060 0.000 0.818 164 A HN 0.429 nan 8.150 nan 0.000 0.443 165 F N -1.727 118.290 119.950 0.112 0.000 2.095 165 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 165 F C 2.065 177.933 175.800 0.114 0.000 1.104 165 F CA 0.925 58.978 58.000 0.087 0.000 1.232 165 F CB -1.135 37.916 39.000 0.086 0.000 0.987 165 F HN 0.583 nan 8.300 nan 0.000 0.475 166 W N 0.941 122.355 121.300 0.191 0.000 2.355 166 W HA -0.162 4.497 4.660 -0.002 0.000 0.309 166 W C 2.218 178.774 176.519 0.061 0.000 1.206 166 W CA 1.749 59.152 57.345 0.097 0.000 1.284 166 W CB -0.620 28.880 29.460 0.067 0.000 1.145 166 W HN 0.002 nan 8.180 nan 0.000 0.502 167 I N 0.861 121.442 120.570 0.019 0.000 2.286 167 I HA -0.292 3.877 4.170 -0.002 0.000 0.248 167 I C 2.506 178.511 176.117 -0.187 0.000 1.115 167 I CA 1.587 62.759 61.300 -0.213 0.000 1.392 167 I CB -0.923 37.058 38.000 -0.031 0.000 1.065 167 I HN 0.105 nan 8.210 nan 0.000 0.418 168 A N -0.158 122.627 122.820 -0.059 0.000 2.168 168 A HA -0.122 4.197 4.320 -0.002 0.000 0.215 168 A C 2.093 179.644 177.584 -0.056 0.000 1.152 168 A CA 1.032 53.046 52.037 -0.037 0.000 0.716 168 A CB -0.427 18.593 19.000 0.034 0.000 0.794 168 A HN 0.427 nan 8.150 nan 0.000 0.465 169 E N -0.016 120.130 120.200 -0.090 0.000 2.299 169 E HA 0.056 4.405 4.350 -0.002 0.000 0.193 169 E C 1.234 177.737 176.600 -0.162 0.000 0.998 169 E CA 0.090 56.428 56.400 -0.102 0.000 0.851 169 E CB -0.068 29.581 29.700 -0.085 0.000 0.795 169 E HN 0.562 nan 8.360 nan 0.000 0.492 170 G N 0.311 108.954 108.800 -0.261 0.000 2.491 170 G HA2 0.140 4.099 3.960 -0.002 0.000 0.242 170 G HA3 0.140 4.099 3.960 -0.002 0.000 0.242 170 G C 0.745 175.554 174.900 -0.151 0.000 1.266 170 G CA 0.387 45.335 45.100 -0.253 0.000 0.844 170 G HN 0.252 nan 8.290 nan 0.000 0.571 171 E N 0.487 120.617 120.200 -0.117 0.000 2.152 171 E HA -0.057 4.292 4.350 -0.002 0.000 0.192 171 E C 1.078 177.626 176.600 -0.088 0.000 0.983 171 E CA 1.223 57.574 56.400 -0.083 0.000 0.818 171 E CB 0.017 29.680 29.700 -0.060 0.000 0.758 171 E HN 0.506 nan 8.360 nan 0.000 0.467 172 D N -0.568 119.766 120.400 -0.111 0.000 2.590 172 D HA 0.332 4.971 4.640 -0.002 0.000 0.280 172 D C 1.285 177.499 176.300 -0.143 0.000 1.197 172 D CA 0.219 54.157 54.000 -0.103 0.000 0.967 172 D CB 0.230 40.983 40.800 -0.079 0.000 0.987 172 D HN 0.160 nan 8.370 nan 0.000 0.508 173 G N 2.166 110.885 108.800 -0.135 0.000 2.422 173 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 173 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 173 G C 1.534 176.367 174.900 -0.111 0.000 1.146 173 G CA 0.248 45.259 45.100 -0.149 0.000 0.769 173 G HN 0.363 nan 8.290 nan 0.000 0.547 174 N N 1.362 120.016 118.700 -0.076 0.000 2.104 174 N HA -0.118 4.621 4.740 -0.002 0.000 0.190 174 N C 2.555 178.040 175.510 -0.041 0.000 1.024 174 N CA 1.373 54.393 53.050 -0.050 0.000 0.853 174 N CB -0.512 37.952 38.487 -0.038 0.000 1.008 174 N HN 0.324 nan 8.380 nan 0.000 0.424 175 A N 1.909 124.699 122.820 -0.050 0.000 1.858 175 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 175 A C 2.288 179.860 177.584 -0.020 0.000 1.190 175 A CA 1.178 53.197 52.037 -0.029 0.000 0.617 175 A CB -0.468 18.512 19.000 -0.033 0.000 0.827 175 A HN 0.228 nan 8.150 nan 0.000 0.443 176 R N -1.151 119.283 120.500 -0.111 0.000 2.081 176 R HA -0.125 4.214 4.340 -0.002 0.000 0.235 176 R C 2.140 178.464 176.300 0.041 0.000 1.131 176 R CA 1.397 57.394 56.100 -0.172 0.000 0.960 176 R CB -0.665 29.218 30.300 -0.696 0.000 0.856 176 R HN 0.507 nan 8.270 nan 0.000 0.436 177 L N 1.024 122.243 121.223 -0.008 0.000 2.013 177 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 177 L C 2.278 179.188 176.870 0.067 0.000 1.073 177 L CA 2.148 57.012 54.840 0.040 0.000 0.753 177 L CB -0.768 41.289 42.059 -0.002 0.000 0.890 177 L HN 0.132 nan 8.230 nan 0.000 0.432 178 A N -1.134 121.715 122.820 0.048 0.000 1.908 178 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 178 A C 2.187 179.818 177.584 0.077 0.000 1.181 178 A CA 1.960 54.026 52.037 0.048 0.000 0.627 178 A CB -0.650 18.369 19.000 0.033 0.000 0.818 178 A HN 0.696 nan 8.150 nan 0.000 0.445 179 Q N -0.851 119.023 119.800 0.124 0.000 2.084 179 Q HA -0.108 4.231 4.340 -0.002 0.000 0.202 179 Q C 2.253 178.343 176.000 0.150 0.000 0.978 179 Q CA 1.260 57.157 55.803 0.158 0.000 0.844 179 Q CB -0.483 28.415 28.738 0.266 0.000 0.898 179 Q HN 0.687 nan 8.270 nan 0.000 0.426 180 G N 0.234 109.173 108.800 0.233 0.000 2.421 180 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 180 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 180 G C 1.512 176.453 174.900 0.068 0.000 1.171 180 G CA 0.887 46.087 45.100 0.167 0.000 0.775 180 G HN 0.214 nan 8.290 nan 0.000 0.543 181 V N 1.454 121.404 119.914 0.060 0.000 2.343 181 V HA -0.109 4.010 4.120 -0.002 0.000 0.247 181 V C 3.313 179.414 176.094 0.012 0.000 1.051 181 V CA 2.007 64.318 62.300 0.019 0.000 1.036 181 V CB -0.727 31.103 31.823 0.010 0.000 0.654 181 V HN 0.481 nan 8.190 nan 0.000 0.451 182 A N -0.118 122.717 122.820 0.026 0.000 1.902 182 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 182 A C 2.407 179.999 177.584 0.013 0.000 1.181 182 A CA 2.021 54.070 52.037 0.021 0.000 0.623 182 A CB -0.721 18.296 19.000 0.028 0.000 0.818 182 A HN 0.557 nan 8.150 nan 0.000 0.443 183 A N -0.448 122.375 122.820 0.005 0.000 1.898 183 A HA 0.002 4.321 4.320 -0.002 0.000 0.216 183 A C 2.115 179.691 177.584 -0.013 0.000 1.181 183 A CA 1.628 53.656 52.037 -0.016 0.000 0.620 183 A CB -0.659 18.310 19.000 -0.051 0.000 0.819 183 A HN 0.731 nan 8.150 nan 0.000 0.442 184 L N 0.146 121.359 121.223 -0.016 0.000 2.043 184 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 184 L C 2.172 179.041 176.870 -0.002 0.000 1.075 184 L CA 2.444 57.270 54.840 -0.023 0.000 0.752 184 L CB -0.598 41.435 42.059 -0.043 0.000 0.891 184 L HN 0.397 nan 8.230 nan 0.000 0.432 185 E N -0.210 119.993 120.200 0.006 0.000 2.118 185 E HA -0.223 4.125 4.350 -0.002 0.000 0.195 185 E C 2.307 178.950 176.600 0.072 0.000 0.992 185 E CA 1.632 58.054 56.400 0.037 0.000 0.804 185 E CB -0.406 29.314 29.700 0.034 0.000 0.741 185 E HN 0.575 nan 8.360 nan 0.000 0.458 186 L N 0.312 121.563 121.223 0.047 0.000 2.056 186 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 186 L C 2.624 179.529 176.870 0.059 0.000 1.078 186 L CA 0.718 55.587 54.840 0.049 0.000 0.749 186 L CB -0.402 41.671 42.059 0.025 0.000 0.901 186 L HN 0.105 nan 8.230 nan 0.000 0.433 187 L N -0.472 120.780 121.223 0.049 0.000 2.093 187 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 187 L C 2.449 179.392 176.870 0.122 0.000 1.085 187 L CA 1.170 56.047 54.840 0.061 0.000 0.755 187 L CB -0.283 41.797 42.059 0.035 0.000 0.904 187 L HN 0.300 nan 8.230 nan 0.000 0.435 188 L N -0.300 121.021 121.223 0.163 0.000 2.156 188 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 188 L C 2.769 179.890 176.870 0.418 0.000 1.095 188 L CA 0.756 55.788 54.840 0.321 0.000 0.770 188 L CB -0.548 41.683 42.059 0.287 0.000 0.914 188 L HN 0.378 nan 8.230 nan 0.000 0.439 189 R N 0.635 121.308 120.500 0.288 0.000 2.193 189 R HA -0.075 4.264 4.340 -0.002 0.000 0.229 189 R C 1.999 178.360 176.300 0.101 0.000 1.110 189 R CA 1.334 57.577 56.100 0.238 0.000 0.988 189 R CB -0.827 29.569 30.300 0.161 0.000 0.871 189 R HN 0.224 nan 8.270 nan 0.000 0.458 190 G N 1.590 110.445 108.800 0.092 0.000 2.534 190 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.217 190 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.217 190 G C 1.484 176.389 174.900 0.008 0.000 1.128 190 G CA 0.155 45.276 45.100 0.034 0.000 0.784 190 G HN 0.201 nan 8.290 nan 0.000 0.542 191 L N -0.044 121.210 121.223 0.052 0.000 2.275 191 L HA 0.145 4.484 4.340 -0.002 0.000 0.215 191 L C 1.088 177.854 176.870 -0.173 0.000 1.119 191 L CA -0.016 54.822 54.840 -0.004 0.000 0.790 191 L CB -0.431 41.707 42.059 0.132 0.000 0.919 191 L HN 0.128 nan 8.230 nan 0.000 0.443 192 L N -0.383 120.659 121.223 -0.302 0.000 2.416 192 L HA 0.006 4.345 4.340 -0.002 0.000 0.272 192 L C 1.491 178.212 176.870 -0.249 0.000 1.161 192 L CA -0.404 54.171 54.840 -0.442 0.000 0.845 192 L CB 1.401 43.134 42.059 -0.544 0.000 1.119 192 L HN -0.165 nan 8.230 nan 0.000 0.464 193 V N 0.908 120.684 119.914 -0.230 0.000 2.295 193 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 193 V C 0.979 176.992 176.094 -0.135 0.000 1.049 193 V CA 1.557 63.767 62.300 -0.150 0.000 1.024 193 V CB -0.377 31.369 31.823 -0.128 0.000 0.648 193 V HN 0.666 nan 8.190 nan 0.000 0.447 194 K N 0.518 120.821 120.400 -0.163 0.000 2.450 194 K HA 0.443 4.762 4.320 -0.002 0.000 0.257 194 K C -2.850 173.661 176.600 -0.149 0.000 0.953 194 K CA -1.992 54.219 56.287 -0.128 0.000 0.844 194 K CB 1.430 33.866 32.500 -0.107 0.000 1.103 194 K HN 0.238 nan 8.250 nan 0.000 0.429 195 P HA 0.244 nan 4.420 nan 0.000 0.269 195 P C -0.305 176.952 177.300 -0.071 0.000 1.215 195 P CA -0.159 62.886 63.100 -0.090 0.000 0.780 195 P CB 0.494 32.165 31.700 -0.049 0.000 0.898 196 R N 0.000 120.471 120.500 -0.048 0.000 2.786 196 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 196 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 196 R CB 0.000 30.311 30.300 0.018 0.000 0.687 196 R HN 0.000 nan 8.270 nan 0.000 0.535