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 3hta_1_A DATA FIRST_RESID -6 DATA SEQUENCE LVPRGSHMPR RHDPERRQRI IDAAIRVVGQ KGIAGLSHRT VAAEADVPLG DATA SEQUENCE STTYHFATLD DLMVAALRQA NEGFARVVAA HPALSDPEAD LSGELARVLG DATA SEQUENCE EWLGGDRTGV ELEYELYLAA LRRPALRPVA AEWAEGVGAL LAARTDPTTA DATA SEQUENCE RALVAVLDGI CLQVLLTDTP YDEEYAREVL TRLIPVPATR 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.853 176.870 -0.028 0.000 1.165 -6 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 -6 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 -5 V N 6.917 126.800 119.914 -0.052 0.000 2.485 -5 V HA 0.431 4.549 4.120 -0.003 0.000 0.287 -5 V C -1.712 174.318 176.094 -0.106 0.000 1.022 -5 V CA -0.643 61.595 62.300 -0.103 0.000 1.067 -5 V CB 0.419 32.107 31.823 -0.225 0.000 0.967 -5 V HN 0.834 nan 8.190 nan 0.000 0.479 -4 P HA 0.167 nan 4.420 nan 0.000 0.268 -4 P C -0.195 177.057 177.300 -0.081 0.000 1.208 -4 P CA -0.058 63.005 63.100 -0.062 0.000 0.777 -4 P CB 0.323 31.998 31.700 -0.041 0.000 0.875 -3 R N 1.033 121.500 120.500 -0.054 0.000 2.694 -3 R HA 0.271 4.609 4.340 -0.003 0.000 0.268 -3 R C 1.345 177.620 176.300 -0.042 0.000 1.061 -3 R CA 0.909 56.981 56.100 -0.048 0.000 1.133 -3 R CB -0.308 29.974 30.300 -0.029 0.000 1.020 -3 R HN 0.892 nan 8.270 nan 0.000 0.475 -2 G N 0.335 109.114 108.800 -0.034 0.000 2.184 -2 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.264 -2 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.264 -2 G C 0.881 175.778 174.900 -0.004 0.000 0.975 -2 G CA 0.871 45.959 45.100 -0.020 0.000 0.642 -2 G HN 0.597 nan 8.290 nan 0.000 0.536 -1 S N -0.715 114.964 115.700 -0.034 0.000 2.345 -1 S HA 0.015 4.484 4.470 -0.003 0.000 0.219 -1 S C 1.783 176.485 174.600 0.171 0.000 1.031 -1 S CA 1.831 60.027 58.200 -0.008 0.000 0.984 -1 S CB -0.225 62.865 63.200 -0.184 0.000 0.874 -1 S HN 0.784 nan 8.310 nan 0.000 0.451 0 H N -0.148 118.933 119.070 0.018 0.000 2.740 0 H HA 0.422 4.977 4.556 -0.002 0.000 0.265 0 H C 0.472 175.819 175.328 0.031 0.000 0.978 0 H CA 0.025 56.087 56.048 0.024 0.000 1.198 0 H CB 0.487 30.267 29.762 0.029 0.000 1.467 0 H HN 0.417 nan 8.280 nan 0.000 0.511 1 M N -0.995 118.685 119.600 0.133 0.000 2.833 1 M HA 0.463 4.942 4.480 -0.003 0.000 0.270 1 M C -3.261 173.049 176.300 0.016 0.000 1.209 1 M CA -2.246 53.108 55.300 0.089 0.000 0.826 1 M CB 1.922 34.604 32.600 0.138 0.000 1.657 1 M HN -0.340 nan 8.290 nan 0.000 0.492 2 P HA 0.276 nan 4.420 nan 0.000 0.268 2 P C -0.048 177.171 177.300 -0.135 0.000 1.205 2 P CA -0.098 62.910 63.100 -0.154 0.000 0.771 2 P CB 0.550 32.046 31.700 -0.339 0.000 0.858 3 R N 2.332 122.774 120.500 -0.098 0.000 2.133 3 R HA -0.233 4.105 4.340 -0.003 0.000 0.247 3 R C 2.141 178.414 176.300 -0.045 0.000 1.151 3 R CA 1.799 57.867 56.100 -0.055 0.000 0.971 3 R CB -0.416 29.857 30.300 -0.045 0.000 0.866 3 R HN 0.572 nan 8.270 nan 0.000 0.447 4 R N -0.337 120.088 120.500 -0.126 0.000 2.237 4 R HA -0.102 4.237 4.340 -0.003 0.000 0.219 4 R C 0.782 177.138 176.300 0.094 0.000 1.080 4 R CA 1.683 57.743 56.100 -0.066 0.000 0.995 4 R CB -0.312 29.890 30.300 -0.164 0.000 0.875 4 R HN 0.514 nan 8.270 nan 0.000 0.462 5 H N 0.366 119.406 119.070 -0.049 0.000 2.586 5 H HA 0.082 4.637 4.556 -0.003 0.000 0.273 5 H C -0.310 175.150 175.328 0.219 0.000 0.997 5 H CA -0.484 55.549 56.048 -0.025 0.000 1.177 5 H CB 0.282 29.971 29.762 -0.123 0.000 1.471 5 H HN 0.409 nan 8.280 nan 0.000 0.538 6 D N 0.897 121.451 120.400 0.257 0.000 2.387 6 D HA 0.010 4.648 4.640 -0.003 0.000 0.251 6 D C -1.516 174.883 176.300 0.164 0.000 1.141 6 D CA -2.543 51.568 54.000 0.185 0.000 0.987 6 D CB 0.621 41.474 40.800 0.089 0.000 1.116 6 D HN -0.086 nan 8.370 nan 0.000 0.491 7 P HA -0.153 nan 4.420 nan 0.000 0.223 7 P C 0.645 177.956 177.300 0.018 0.000 1.144 7 P CA 0.960 64.098 63.100 0.062 0.000 0.783 7 P CB 0.309 32.043 31.700 0.058 0.000 0.771 8 E N 0.002 120.211 120.200 0.015 0.000 2.208 8 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 8 E C 2.138 178.725 176.600 -0.023 0.000 0.988 8 E CA 0.761 57.160 56.400 -0.001 0.000 0.828 8 E CB -0.483 29.218 29.700 0.000 0.000 0.763 8 E HN 0.188 nan 8.360 nan 0.000 0.478 9 R N 1.322 121.797 120.500 -0.042 0.000 2.093 9 R HA 0.034 4.372 4.340 -0.003 0.000 0.224 9 R C 2.240 178.395 176.300 -0.242 0.000 1.101 9 R CA 1.210 57.256 56.100 -0.092 0.000 0.979 9 R CB -0.194 30.088 30.300 -0.030 0.000 0.877 9 R HN 0.020 nan 8.270 nan 0.000 0.441 10 R N -0.209 120.071 120.500 -0.366 0.000 2.081 10 R HA -0.178 4.160 4.340 -0.003 0.000 0.235 10 R C 1.894 178.174 176.300 -0.032 0.000 1.131 10 R CA 1.923 57.800 56.100 -0.372 0.000 0.960 10 R CB -0.183 29.998 30.300 -0.198 0.000 0.856 10 R HN 0.207 nan 8.270 nan 0.000 0.436 11 Q N 0.772 120.563 119.800 -0.015 0.000 2.167 11 Q HA -0.135 4.204 4.340 -0.003 0.000 0.202 11 Q C 2.024 178.034 176.000 0.017 0.000 0.970 11 Q CA 1.631 57.449 55.803 0.025 0.000 0.855 11 Q CB -0.209 28.540 28.738 0.018 0.000 0.911 11 Q HN 0.277 nan 8.270 nan 0.000 0.438 12 R N -0.325 120.173 120.500 -0.003 0.000 2.081 12 R HA -0.090 4.248 4.340 -0.003 0.000 0.235 12 R C 2.082 178.389 176.300 0.012 0.000 1.131 12 R CA 1.526 57.627 56.100 0.001 0.000 0.960 12 R CB -0.305 29.993 30.300 -0.004 0.000 0.856 12 R HN 0.385 nan 8.270 nan 0.000 0.436 13 I N 0.603 121.191 120.570 0.030 0.000 2.202 13 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 13 I C 2.298 178.416 176.117 0.002 0.000 1.091 13 I CA 1.227 62.561 61.300 0.056 0.000 1.368 13 I CB -0.216 37.890 38.000 0.178 0.000 1.058 13 I HN 0.196 nan 8.210 nan 0.000 0.410 14 I N 0.674 121.255 120.570 0.019 0.000 2.179 14 I HA -0.303 3.865 4.170 -0.003 0.000 0.242 14 I C 2.095 178.186 176.117 -0.043 0.000 1.088 14 I CA 1.386 62.653 61.300 -0.055 0.000 1.357 14 I CB -0.542 37.464 38.000 0.011 0.000 1.051 14 I HN 0.223 nan 8.210 nan 0.000 0.409 15 D N 1.144 121.536 120.400 -0.012 0.000 2.123 15 D HA -0.178 4.460 4.640 -0.003 0.000 0.196 15 D C 2.221 178.509 176.300 -0.020 0.000 0.992 15 D CA 1.650 55.644 54.000 -0.011 0.000 0.833 15 D CB -0.174 40.625 40.800 -0.001 0.000 0.954 15 D HN 0.375 nan 8.370 nan 0.000 0.455 16 A N 0.683 123.490 122.820 -0.022 0.000 1.969 16 A HA 0.046 4.365 4.320 -0.003 0.000 0.218 16 A C 2.279 179.837 177.584 -0.044 0.000 1.169 16 A CA 1.829 53.851 52.037 -0.024 0.000 0.635 16 A CB -0.517 18.475 19.000 -0.014 0.000 0.810 16 A HN 0.226 nan 8.150 nan 0.000 0.445 17 A N 0.127 122.903 122.820 -0.073 0.000 1.902 17 A HA -0.073 4.246 4.320 -0.003 0.000 0.217 17 A C 2.090 179.632 177.584 -0.070 0.000 1.181 17 A CA 1.484 53.460 52.037 -0.101 0.000 0.623 17 A CB -0.563 18.334 19.000 -0.171 0.000 0.818 17 A HN 0.483 nan 8.150 nan 0.000 0.443 18 I N -0.926 119.610 120.570 -0.055 0.000 2.286 18 I HA -0.256 3.912 4.170 -0.003 0.000 0.248 18 I C 2.745 178.848 176.117 -0.024 0.000 1.115 18 I CA 1.233 62.512 61.300 -0.035 0.000 1.392 18 I CB -0.309 37.677 38.000 -0.023 0.000 1.065 18 I HN 0.304 nan 8.210 nan 0.000 0.418 19 R N 0.015 120.502 120.500 -0.023 0.000 2.092 19 R HA -0.103 4.236 4.340 -0.003 0.000 0.231 19 R C 2.289 178.578 176.300 -0.018 0.000 1.119 19 R CA 1.056 57.146 56.100 -0.017 0.000 0.970 19 R CB -0.362 29.930 30.300 -0.014 0.000 0.864 19 R HN 0.221 nan 8.270 nan 0.000 0.440 20 V N 0.406 120.305 119.914 -0.025 0.000 2.270 20 V HA -0.210 3.909 4.120 -0.003 0.000 0.245 20 V C 2.326 178.406 176.094 -0.022 0.000 1.043 20 V CA 1.584 63.870 62.300 -0.024 0.000 1.014 20 V CB -0.285 31.518 31.823 -0.033 0.000 0.645 20 V HN 0.110 nan 8.190 nan 0.000 0.447 21 V N 0.902 120.799 119.914 -0.027 0.000 2.332 21 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 21 V C 2.585 178.672 176.094 -0.012 0.000 1.055 21 V CA 2.247 64.534 62.300 -0.021 0.000 1.038 21 V CB -1.422 30.387 31.823 -0.023 0.000 0.651 21 V HN 0.626 nan 8.190 nan 0.000 0.450 22 G N -1.215 107.578 108.800 -0.012 0.000 2.433 22 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.216 22 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.216 22 G C 1.503 176.396 174.900 -0.011 0.000 1.186 22 G CA 0.750 45.844 45.100 -0.010 0.000 0.779 22 G HN 0.536 nan 8.290 nan 0.000 0.543 23 Q N 0.078 119.871 119.800 -0.011 0.000 2.172 23 Q HA -0.013 4.325 4.340 -0.003 0.000 0.200 23 Q C 1.542 177.537 176.000 -0.008 0.000 0.964 23 Q CA 1.341 57.138 55.803 -0.010 0.000 0.855 23 Q CB 0.021 28.753 28.738 -0.009 0.000 0.918 23 Q HN 0.643 nan 8.270 nan 0.000 0.444 24 K N -1.082 119.312 120.400 -0.009 0.000 2.706 24 K HA 0.386 4.705 4.320 -0.003 0.000 0.203 24 K C 0.044 176.640 176.600 -0.008 0.000 1.102 24 K CA 0.128 56.410 56.287 -0.007 0.000 1.058 24 K CB 0.970 33.467 32.500 -0.006 0.000 0.779 24 K HN 0.104 nan 8.250 nan 0.000 0.483 25 G N 1.889 110.684 108.800 -0.008 0.000 2.825 25 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.684 25 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.684 25 G C 0.306 175.199 174.900 -0.012 0.000 1.528 25 G CA -0.157 44.938 45.100 -0.007 0.000 0.963 25 G HN 0.363 nan 8.290 nan 0.000 0.577 26 I N 1.019 121.581 120.570 -0.013 0.000 2.530 26 I HA -0.033 4.135 4.170 -0.003 0.000 0.257 26 I C 2.635 178.741 176.117 -0.018 0.000 1.179 26 I CA 2.306 63.595 61.300 -0.020 0.000 1.440 26 I CB -0.215 37.773 38.000 -0.021 0.000 1.087 26 I HN 0.887 nan 8.210 nan 0.000 0.440 27 A N 0.272 123.084 122.820 -0.013 0.000 1.969 27 A HA -0.047 4.272 4.320 -0.003 0.000 0.218 27 A C 2.140 179.720 177.584 -0.007 0.000 1.169 27 A CA 1.388 53.419 52.037 -0.009 0.000 0.635 27 A CB -1.079 17.917 19.000 -0.007 0.000 0.810 27 A HN 0.511 nan 8.150 nan 0.000 0.445 28 G N -1.192 107.603 108.800 -0.009 0.000 3.233 28 G HA2 0.380 4.339 3.960 -0.003 0.000 0.227 28 G HA3 0.380 4.339 3.960 -0.003 0.000 0.227 28 G C 0.173 175.067 174.900 -0.011 0.000 1.175 28 G CA -0.166 44.930 45.100 -0.006 0.000 0.781 28 G HN 0.366 nan 8.290 nan 0.000 0.542 29 L N 2.588 123.800 121.223 -0.018 0.000 2.281 29 L HA 0.648 4.987 4.340 -0.003 0.000 0.285 29 L C 0.034 176.890 176.870 -0.022 0.000 1.074 29 L CA -0.463 54.357 54.840 -0.034 0.000 0.817 29 L CB 1.124 43.152 42.059 -0.053 0.000 1.168 29 L HN 0.117 nan 8.230 nan 0.000 0.434 30 S N 1.158 116.846 115.700 -0.021 0.000 2.587 30 S HA 0.355 4.823 4.470 -0.003 0.000 0.269 30 S C 0.566 175.177 174.600 0.019 0.000 1.154 30 S CA -0.692 57.526 58.200 0.030 0.000 0.824 30 S CB 0.635 63.873 63.200 0.063 0.000 1.118 30 S HN 0.657 nan 8.310 nan 0.000 0.462 31 H N 0.749 119.831 119.070 0.020 0.000 2.422 31 H HA 0.090 4.645 4.556 -0.002 0.000 0.298 31 H C 2.143 177.496 175.328 0.040 0.000 1.098 31 H CA 2.239 58.312 56.048 0.043 0.000 1.315 31 H CB -0.037 29.763 29.762 0.064 0.000 1.382 31 H HN 0.493 nan 8.280 nan 0.000 0.523 32 R N -0.502 120.086 120.500 0.148 0.000 2.090 32 R HA -0.081 4.257 4.340 -0.003 0.000 0.228 32 R C 2.243 178.575 176.300 0.053 0.000 1.110 32 R CA 1.704 57.857 56.100 0.089 0.000 0.973 32 R CB -0.109 30.233 30.300 0.069 0.000 0.869 32 R HN 0.515 nan 8.270 nan 0.000 0.440 33 T N -2.246 112.329 114.554 0.034 0.000 3.014 33 T HA 0.033 4.381 4.350 -0.003 0.000 0.263 33 T C 1.951 176.653 174.700 0.003 0.000 1.078 33 T CA 0.531 62.640 62.100 0.014 0.000 1.135 33 T CB -0.109 68.761 68.868 0.004 0.000 0.895 33 T HN -0.077 nan 8.240 nan 0.000 0.480 34 V N 2.051 121.960 119.914 -0.008 0.000 2.379 34 V HA 0.043 4.161 4.120 -0.003 0.000 0.245 34 V C 3.269 179.370 176.094 0.011 0.000 1.044 34 V CA 1.500 63.784 62.300 -0.025 0.000 1.036 34 V CB -1.331 30.441 31.823 -0.084 0.000 0.664 34 V HN 0.651 nan 8.190 nan 0.000 0.453 35 A N 0.109 122.954 122.820 0.042 0.000 1.902 35 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 35 A C 2.415 180.024 177.584 0.043 0.000 1.181 35 A CA 2.137 54.212 52.037 0.063 0.000 0.623 35 A CB -0.747 18.307 19.000 0.090 0.000 0.818 35 A HN 0.555 nan 8.150 nan 0.000 0.443 36 A N -0.328 122.512 122.820 0.034 0.000 1.877 36 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 36 A C 1.985 179.579 177.584 0.016 0.000 1.186 36 A CA 2.101 54.153 52.037 0.024 0.000 0.620 36 A CB -0.506 18.507 19.000 0.020 0.000 0.822 36 A HN 0.493 nan 8.150 nan 0.000 0.443 37 E N 0.173 120.379 120.200 0.010 0.000 2.204 37 E HA 0.014 4.363 4.350 -0.003 0.000 0.194 37 E C 1.618 178.222 176.600 0.006 0.000 0.989 37 E CA 1.256 57.659 56.400 0.004 0.000 0.824 37 E CB -0.329 29.368 29.700 -0.005 0.000 0.756 37 E HN 0.474 nan 8.360 nan 0.000 0.477 38 A N 0.147 122.974 122.820 0.013 0.000 2.238 38 A HA 0.110 4.429 4.320 -0.003 0.000 0.210 38 A C 0.406 178.002 177.584 0.020 0.000 1.179 38 A CA 0.666 52.713 52.037 0.016 0.000 0.827 38 A CB -0.136 18.879 19.000 0.025 0.000 0.856 38 A HN 0.251 nan 8.150 nan 0.000 0.488 39 D N -1.046 119.366 120.400 0.021 0.000 2.737 39 D HA -0.125 4.513 4.640 -0.003 0.000 0.238 39 D C -0.633 175.682 176.300 0.026 0.000 1.157 39 D CA 0.957 54.969 54.000 0.020 0.000 0.694 39 D CB -1.453 39.355 40.800 0.013 0.000 1.021 39 D HN 0.220 nan 8.370 nan 0.000 0.420 40 V N 0.742 120.678 119.914 0.038 0.000 3.114 40 V HA 0.641 4.759 4.120 -0.003 0.000 0.308 40 V C -1.962 174.168 176.094 0.060 0.000 1.168 40 V CA -1.557 60.772 62.300 0.049 0.000 1.015 40 V CB 2.330 34.190 31.823 0.063 0.000 1.050 40 V HN 0.065 nan 8.190 nan 0.000 0.433 41 P HA 0.164 nan 4.420 nan 0.000 0.269 41 P C 0.516 177.873 177.300 0.095 0.000 1.215 41 P CA -0.227 62.913 63.100 0.066 0.000 0.780 41 P CB 0.606 32.339 31.700 0.055 0.000 0.898 42 L N 2.835 124.112 121.223 0.091 0.000 2.046 42 L HA -0.051 4.287 4.340 -0.003 0.000 0.208 42 L C 2.184 179.139 176.870 0.140 0.000 1.077 42 L CA 2.458 57.369 54.840 0.118 0.000 0.747 42 L CB -1.551 40.562 42.059 0.091 0.000 0.896 42 L HN 0.556 nan 8.230 nan 0.000 0.432 43 G N -1.970 106.895 108.800 0.109 0.000 2.479 43 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.220 43 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.220 43 G C 1.716 176.716 174.900 0.167 0.000 1.115 43 G CA 0.980 46.151 45.100 0.117 0.000 0.757 43 G HN 0.485 nan 8.290 nan 0.000 0.560 44 S N 0.349 116.154 115.700 0.175 0.000 2.414 44 S HA -0.125 4.344 4.470 -0.003 0.000 0.227 44 S C 2.689 177.515 174.600 0.376 0.000 1.022 44 S CA 2.062 60.404 58.200 0.238 0.000 0.958 44 S CB -0.503 62.812 63.200 0.190 0.000 0.797 44 S HN 0.590 nan 8.310 nan 0.000 0.493 45 T N -0.368 114.387 114.554 0.335 0.000 2.857 45 T HA -0.090 4.259 4.350 -0.003 0.000 0.266 45 T C 2.011 177.014 174.700 0.505 0.000 1.048 45 T CA 1.812 64.172 62.100 0.433 0.000 1.139 45 T CB -1.392 67.688 68.868 0.353 0.000 0.874 45 T HN 0.552 nan 8.240 nan 0.000 0.455 46 T N -1.358 113.427 114.554 0.385 0.000 2.995 46 T HA -0.037 4.311 4.350 -0.003 0.000 0.269 46 T C 1.721 176.517 174.700 0.160 0.000 1.091 46 T CA 0.750 63.005 62.100 0.259 0.000 1.128 46 T CB -0.884 68.045 68.868 0.102 0.000 0.891 46 T HN 0.508 nan 8.240 nan 0.000 0.492 47 Y N 1.705 122.010 120.300 0.008 0.000 2.200 47 Y HA -0.128 4.420 4.550 -0.003 0.000 0.290 47 Y C 2.524 178.221 175.900 -0.339 0.000 1.137 47 Y CA 1.565 59.553 58.100 -0.188 0.000 1.163 47 Y CB -0.237 38.061 38.460 -0.271 0.000 0.988 47 Y HN 0.336 nan 8.280 nan 0.000 0.518 48 H N -1.948 117.099 119.070 -0.038 0.000 2.497 48 H HA 0.136 4.690 4.556 -0.002 0.000 0.282 48 H C -0.467 174.337 175.328 -0.874 0.000 1.003 48 H CA 0.751 56.492 56.048 -0.512 0.000 1.307 48 H CB 0.157 29.555 29.762 -0.606 0.000 1.437 48 H HN 0.212 nan 8.280 nan 0.000 0.544 49 F N -0.200 119.867 119.950 0.196 0.000 2.810 49 F HA 0.422 4.948 4.527 -0.002 0.000 0.373 49 F C 0.958 176.893 175.800 0.224 0.000 1.174 49 F CA -0.564 57.537 58.000 0.169 0.000 1.141 49 F CB 1.084 40.171 39.000 0.145 0.000 1.420 49 F HN -0.074 nan 8.300 nan 0.000 0.518 50 A N 1.072 124.006 122.820 0.191 0.000 1.948 50 A HA -0.066 4.253 4.320 -0.003 0.000 0.220 50 A C 1.369 179.012 177.584 0.099 0.000 1.177 50 A CA 2.148 54.243 52.037 0.097 0.000 0.636 50 A CB -0.577 18.432 19.000 0.015 0.000 0.815 50 A HN 0.594 nan 8.150 nan 0.000 0.449 51 T N -5.171 109.490 114.554 0.178 0.000 2.930 51 T HA 0.553 4.901 4.350 -0.003 0.000 0.290 51 T C 0.869 175.750 174.700 0.301 0.000 1.052 51 T CA -0.386 61.806 62.100 0.154 0.000 1.017 51 T CB 1.223 70.144 68.868 0.089 0.000 1.137 51 T HN 0.067 nan 8.240 nan 0.000 0.511 52 L N 0.343 121.733 121.223 0.278 0.000 2.083 52 L HA -0.079 4.259 4.340 -0.003 0.000 0.209 52 L C 1.891 178.813 176.870 0.086 0.000 1.083 52 L CA 1.812 56.792 54.840 0.233 0.000 0.752 52 L CB -0.462 41.686 42.059 0.149 0.000 0.899 52 L HN 0.752 nan 8.230 nan 0.000 0.433 53 D N 0.145 120.592 120.400 0.078 0.000 2.104 53 D HA -0.218 4.421 4.640 -0.003 0.000 0.194 53 D C 1.790 178.119 176.300 0.050 0.000 0.994 53 D CA 1.401 55.426 54.000 0.043 0.000 0.830 53 D CB -0.241 40.584 40.800 0.041 0.000 0.959 53 D HN 0.362 nan 8.370 nan 0.000 0.452 54 D N 0.353 120.818 120.400 0.109 0.000 2.149 54 D HA -0.137 4.501 4.640 -0.003 0.000 0.198 54 D C 2.253 178.615 176.300 0.104 0.000 0.990 54 D CA 0.307 54.411 54.000 0.175 0.000 0.839 54 D CB -0.168 40.802 40.800 0.283 0.000 0.948 54 D HN 0.222 nan 8.370 nan 0.000 0.460 55 L N 0.099 121.285 121.223 -0.062 0.000 2.027 55 L HA -0.140 4.198 4.340 -0.003 0.000 0.206 55 L C 2.494 179.143 176.870 -0.369 0.000 1.074 55 L CA 0.857 55.380 54.840 -0.528 0.000 0.745 55 L CB -0.118 41.635 42.059 -0.510 0.000 0.898 55 L HN 0.023 nan 8.230 nan 0.000 0.433 56 M N -1.278 118.214 119.600 -0.179 0.000 2.159 56 M HA -0.204 4.275 4.480 -0.003 0.000 0.263 56 M C 2.024 178.272 176.300 -0.086 0.000 1.063 56 M CA 1.399 56.626 55.300 -0.122 0.000 1.110 56 M CB 0.014 32.572 32.600 -0.070 0.000 1.374 56 M HN 0.061 nan 8.290 nan 0.000 0.411 57 V N -0.002 119.883 119.914 -0.048 0.000 2.332 57 V HA -0.288 3.831 4.120 -0.003 0.000 0.248 57 V C 2.469 178.558 176.094 -0.010 0.000 1.055 57 V CA 2.014 64.310 62.300 -0.007 0.000 1.038 57 V CB -1.170 30.674 31.823 0.034 0.000 0.651 57 V HN 0.598 nan 8.190 nan 0.000 0.450 58 A N -0.327 122.470 122.820 -0.038 0.000 1.930 58 A HA -0.055 4.264 4.320 -0.003 0.000 0.217 58 A C 2.392 179.934 177.584 -0.070 0.000 1.175 58 A CA 1.893 53.917 52.037 -0.022 0.000 0.627 58 A CB -0.667 18.314 19.000 -0.032 0.000 0.815 58 A HN 0.566 nan 8.150 nan 0.000 0.443 59 A N -0.477 122.261 122.820 -0.137 0.000 1.930 59 A HA 0.022 4.341 4.320 -0.003 0.000 0.217 59 A C 2.099 179.649 177.584 -0.056 0.000 1.175 59 A CA 1.653 53.626 52.037 -0.107 0.000 0.627 59 A CB -0.559 18.362 19.000 -0.132 0.000 0.815 59 A HN 0.655 nan 8.150 nan 0.000 0.443 60 L N 0.093 121.288 121.223 -0.047 0.000 1.994 60 L HA -0.115 4.224 4.340 -0.003 0.000 0.208 60 L C 2.364 179.214 176.870 -0.032 0.000 1.071 60 L CA 2.013 56.833 54.840 -0.033 0.000 0.745 60 L CB -0.784 41.263 42.059 -0.022 0.000 0.892 60 L HN 0.358 nan 8.230 nan 0.000 0.431 61 R N -0.899 119.599 120.500 -0.004 0.000 2.127 61 R HA -0.217 4.122 4.340 -0.003 0.000 0.238 61 R C 2.282 178.594 176.300 0.020 0.000 1.134 61 R CA 1.546 57.659 56.100 0.023 0.000 0.975 61 R CB -0.343 29.989 30.300 0.054 0.000 0.865 61 R HN 0.494 nan 8.270 nan 0.000 0.447 62 Q N 0.522 120.329 119.800 0.011 0.000 2.123 62 Q HA -0.034 4.304 4.340 -0.003 0.000 0.199 62 Q C 1.930 177.936 176.000 0.009 0.000 0.966 62 Q CA 1.657 57.470 55.803 0.017 0.000 0.845 62 Q CB -0.080 28.664 28.738 0.009 0.000 0.907 62 Q HN 0.310 nan 8.270 nan 0.000 0.439 63 A N 0.607 123.419 122.820 -0.012 0.000 1.902 63 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 63 A C 1.800 179.357 177.584 -0.046 0.000 1.181 63 A CA 1.656 53.688 52.037 -0.010 0.000 0.623 63 A CB -0.906 18.087 19.000 -0.012 0.000 0.818 63 A HN 0.645 nan 8.150 nan 0.000 0.443 64 N N -0.280 118.335 118.700 -0.142 0.000 2.430 64 N HA -0.165 4.574 4.740 -0.003 0.000 0.186 64 N C 1.237 176.714 175.510 -0.056 0.000 1.032 64 N CA 0.958 53.814 53.050 -0.322 0.000 0.893 64 N CB -0.169 38.069 38.487 -0.415 0.000 0.957 64 N HN 0.632 nan 8.380 nan 0.000 0.442 65 E N 0.078 120.298 120.200 0.034 0.000 2.472 65 E HA -0.089 4.260 4.350 -0.003 0.000 0.200 65 E C 1.978 178.639 176.600 0.101 0.000 1.046 65 E CA 0.227 56.680 56.400 0.089 0.000 0.871 65 E CB 0.008 29.750 29.700 0.070 0.000 0.806 65 E HN 0.429 nan 8.360 nan 0.000 0.533 66 G N 0.830 109.699 108.800 0.115 0.000 2.404 66 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.214 66 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.214 66 G C 1.264 176.282 174.900 0.197 0.000 1.189 66 G CA 0.095 45.318 45.100 0.205 0.000 0.789 66 G HN 0.241 nan 8.290 nan 0.000 0.533 67 F N 2.295 122.169 119.950 -0.128 0.000 2.146 67 F HA 0.156 4.681 4.527 -0.004 0.000 0.298 67 F C 2.850 178.616 175.800 -0.058 0.000 1.096 67 F CA 1.259 59.012 58.000 -0.412 0.000 1.275 67 F CB -0.171 38.410 39.000 -0.697 0.000 1.008 67 F HN 0.224 nan 8.300 nan 0.000 0.480 68 A N 0.648 123.633 122.820 0.276 0.000 1.917 68 A HA -0.245 4.073 4.320 -0.003 0.000 0.219 68 A C 2.309 179.913 177.584 0.032 0.000 1.182 68 A CA 1.977 54.134 52.037 0.199 0.000 0.633 68 A CB -0.796 18.374 19.000 0.284 0.000 0.819 68 A HN 0.454 nan 8.150 nan 0.000 0.448 69 R N -0.898 119.624 120.500 0.037 0.000 2.120 69 R HA -0.061 4.277 4.340 -0.003 0.000 0.234 69 R C 1.945 178.238 176.300 -0.011 0.000 1.123 69 R CA 1.309 57.421 56.100 0.021 0.000 0.975 69 R CB -0.425 29.900 30.300 0.042 0.000 0.866 69 R HN 0.415 nan 8.270 nan 0.000 0.446 70 V N 0.220 120.089 119.914 -0.074 0.000 2.453 70 V HA -0.173 3.945 4.120 -0.003 0.000 0.247 70 V C 2.211 178.253 176.094 -0.086 0.000 1.048 70 V CA 1.328 63.579 62.300 -0.082 0.000 1.049 70 V CB -0.084 31.622 31.823 -0.194 0.000 0.672 70 V HN 0.115 nan 8.190 nan 0.000 0.457 71 V N 0.417 120.200 119.914 -0.218 0.000 2.307 71 V HA -0.207 3.912 4.120 -0.003 0.000 0.245 71 V C 2.685 178.770 176.094 -0.015 0.000 1.045 71 V CA 1.934 64.140 62.300 -0.157 0.000 1.024 71 V CB -1.033 30.689 31.823 -0.168 0.000 0.651 71 V HN 0.551 nan 8.190 nan 0.000 0.449 72 A N -0.078 122.736 122.820 -0.011 0.000 2.070 72 A HA -0.005 4.314 4.320 -0.003 0.000 0.220 72 A C 2.232 179.824 177.584 0.013 0.000 1.159 72 A CA 1.630 53.671 52.037 0.006 0.000 0.656 72 A CB -0.527 18.477 19.000 0.007 0.000 0.800 72 A HN 0.578 nan 8.150 nan 0.000 0.453 73 A N -1.714 121.125 122.820 0.030 0.000 2.206 73 A HA 0.030 4.348 4.320 -0.003 0.000 0.211 73 A C 0.934 178.452 177.584 -0.111 0.000 1.158 73 A CA 0.300 52.326 52.037 -0.018 0.000 0.761 73 A CB -0.403 18.595 19.000 -0.002 0.000 0.801 73 A HN 0.607 nan 8.150 nan 0.000 0.473 74 H N -0.070 118.970 119.070 -0.051 0.000 2.328 74 H HA 0.158 4.713 4.556 -0.003 0.000 0.230 74 H C -1.879 173.426 175.328 -0.038 0.000 1.481 74 H CA -1.305 54.716 56.048 -0.044 0.000 1.306 74 H CB 0.708 30.436 29.762 -0.056 0.000 1.531 74 H HN 0.372 nan 8.280 nan 0.000 0.533 75 P HA -0.073 nan 4.420 nan 0.000 0.230 75 P C 1.408 178.716 177.300 0.014 0.000 1.158 75 P CA 0.510 63.616 63.100 0.009 0.000 0.769 75 P CB 0.230 31.924 31.700 -0.011 0.000 0.807 76 A N -0.281 122.552 122.820 0.022 0.000 2.178 76 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 76 A C 2.021 179.622 177.584 0.028 0.000 1.157 76 A CA 0.837 52.888 52.037 0.023 0.000 0.689 76 A CB -1.235 17.785 19.000 0.034 0.000 0.787 76 A HN 0.080 nan 8.150 nan 0.000 0.465 77 L N 0.405 121.649 121.223 0.035 0.000 2.056 77 L HA -0.120 4.219 4.340 -0.003 0.000 0.207 77 L C 2.825 179.697 176.870 0.003 0.000 1.078 77 L CA 2.503 57.353 54.840 0.017 0.000 0.749 77 L CB -0.929 41.137 42.059 0.011 0.000 0.901 77 L HN 0.570 nan 8.230 nan 0.000 0.433 78 S N -2.135 113.565 115.700 0.001 0.000 2.496 78 S HA -0.048 4.420 4.470 -0.003 0.000 0.224 78 S C 0.926 175.524 174.600 -0.004 0.000 0.996 78 S CA -0.301 57.896 58.200 -0.005 0.000 0.927 78 S CB -0.493 62.703 63.200 -0.007 0.000 0.774 78 S HN 0.472 nan 8.310 nan 0.000 0.524 79 D N 3.700 124.100 120.400 -0.000 0.000 2.525 79 D HA 0.020 4.659 4.640 -0.003 0.000 0.235 79 D C -1.067 175.232 176.300 -0.002 0.000 1.137 79 D CA -1.139 52.861 54.000 -0.001 0.000 0.868 79 D CB 1.246 42.047 40.800 0.001 0.000 1.180 79 D HN 0.091 nan 8.370 nan 0.000 0.465 80 P HA -0.140 nan 4.420 nan 0.000 0.218 80 P C 0.196 177.495 177.300 -0.003 0.000 1.148 80 P CA 1.235 64.333 63.100 -0.004 0.000 0.822 80 P CB 0.280 31.978 31.700 -0.004 0.000 0.784 81 E N -0.577 119.622 120.200 -0.001 0.000 2.496 81 E HA 0.355 4.703 4.350 -0.003 0.000 0.202 81 E C 0.269 176.870 176.600 0.002 0.000 1.021 81 E CA -0.576 55.824 56.400 -0.000 0.000 1.015 81 E CB 0.337 30.037 29.700 -0.000 0.000 1.102 81 E HN 0.168 nan 8.360 nan 0.000 0.452 82 A N 1.750 124.572 122.820 0.002 0.000 2.498 82 A HA -0.026 4.292 4.320 -0.003 0.000 0.239 82 A C 0.240 177.827 177.584 0.006 0.000 1.068 82 A CA -0.083 51.958 52.037 0.006 0.000 0.766 82 A CB 0.240 19.244 19.000 0.006 0.000 1.003 82 A HN 0.083 nan 8.150 nan 0.000 0.497 83 D N 2.661 123.067 120.400 0.010 0.000 2.517 83 D HA 0.264 4.902 4.640 -0.003 0.000 0.220 83 D C 1.032 177.337 176.300 0.008 0.000 1.158 83 D CA -0.059 53.947 54.000 0.009 0.000 0.992 83 D CB -0.292 40.516 40.800 0.014 0.000 1.058 83 D HN 0.446 nan 8.370 nan 0.000 0.516 84 L N 1.571 122.795 121.223 0.001 0.000 1.990 84 L HA -0.230 4.108 4.340 -0.003 0.000 0.213 84 L C 2.405 179.272 176.870 -0.005 0.000 1.072 84 L CA 1.067 55.905 54.840 -0.004 0.000 0.755 84 L CB -0.541 41.512 42.059 -0.009 0.000 0.889 84 L HN 0.262 nan 8.230 nan 0.000 0.432 85 S N 0.039 115.736 115.700 -0.005 0.000 2.353 85 S HA -0.153 4.315 4.470 -0.003 0.000 0.222 85 S C 2.018 176.620 174.600 0.002 0.000 1.035 85 S CA 1.380 59.576 58.200 -0.006 0.000 1.025 85 S CB -0.854 62.338 63.200 -0.013 0.000 0.902 85 S HN 0.613 nan 8.310 nan 0.000 0.440 86 G N 0.803 109.607 108.800 0.007 0.000 2.408 86 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.217 86 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.217 86 G C 1.361 176.275 174.900 0.023 0.000 1.150 86 G CA 0.928 46.039 45.100 0.018 0.000 0.776 86 G HN 0.441 nan 8.290 nan 0.000 0.542 87 E N 0.182 120.392 120.200 0.016 0.000 2.072 87 E HA 0.083 4.431 4.350 -0.003 0.000 0.190 87 E C 2.537 179.093 176.600 -0.074 0.000 0.982 87 E CA 0.433 56.836 56.400 0.005 0.000 0.803 87 E CB -0.324 29.394 29.700 0.030 0.000 0.755 87 E HN 0.401 nan 8.360 nan 0.000 0.453 88 L N -0.376 120.822 121.223 -0.042 0.000 2.141 88 L HA -0.079 4.259 4.340 -0.003 0.000 0.209 88 L C 2.289 179.160 176.870 0.000 0.000 1.094 88 L CA 0.986 55.800 54.840 -0.042 0.000 0.763 88 L CB -0.352 41.705 42.059 -0.004 0.000 0.908 88 L HN 0.180 nan 8.230 nan 0.000 0.437 89 A N -0.133 122.711 122.820 0.040 0.000 1.929 89 A HA -0.207 4.112 4.320 -0.003 0.000 0.216 89 A C 2.306 179.981 177.584 0.151 0.000 1.176 89 A CA 1.363 53.480 52.037 0.134 0.000 0.628 89 A CB -0.353 18.710 19.000 0.104 0.000 0.816 89 A HN 0.253 nan 8.150 nan 0.000 0.444 90 R N -0.100 120.428 120.500 0.047 0.000 2.092 90 R HA -0.033 4.305 4.340 -0.003 0.000 0.231 90 R C 1.762 178.005 176.300 -0.095 0.000 1.119 90 R CA 1.832 57.951 56.100 0.032 0.000 0.970 90 R CB -1.059 29.270 30.300 0.048 0.000 0.864 90 R HN 0.239 nan 8.270 nan 0.000 0.440 91 V N 0.559 120.301 119.914 -0.285 0.000 2.343 91 V HA -0.223 3.895 4.120 -0.003 0.000 0.247 91 V C 2.094 178.081 176.094 -0.178 0.000 1.051 91 V CA 1.542 63.596 62.300 -0.409 0.000 1.036 91 V CB -0.485 31.041 31.823 -0.494 0.000 0.654 91 V HN 0.200 nan 8.190 nan 0.000 0.451 92 L N 0.878 122.072 121.223 -0.049 0.000 1.989 92 L HA -0.085 4.253 4.340 -0.003 0.000 0.211 92 L C 2.634 179.365 176.870 -0.233 0.000 1.071 92 L CA 2.451 57.282 54.840 -0.016 0.000 0.749 92 L CB -1.646 40.415 42.059 0.003 0.000 0.890 92 L HN 0.354 nan 8.230 nan 0.000 0.431 93 G N -1.269 107.388 108.800 -0.238 0.000 2.469 93 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.220 93 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.220 93 G C 1.493 176.350 174.900 -0.072 0.000 1.136 93 G CA 0.968 45.969 45.100 -0.166 0.000 0.759 93 G HN 0.493 nan 8.290 nan 0.000 0.562 94 E N -0.975 119.216 120.200 -0.014 0.000 2.072 94 E HA -0.111 4.238 4.350 -0.003 0.000 0.190 94 E C 2.117 178.732 176.600 0.026 0.000 0.982 94 E CA 0.790 57.201 56.400 0.019 0.000 0.803 94 E CB -0.204 29.531 29.700 0.058 0.000 0.755 94 E HN 0.602 nan 8.360 nan 0.000 0.453 95 W N 1.499 122.702 121.300 -0.162 0.000 2.353 95 W HA -0.179 4.482 4.660 0.002 0.000 0.319 95 W C 1.875 178.320 176.519 -0.124 0.000 1.207 95 W CA 0.865 58.131 57.345 -0.132 0.000 1.291 95 W CB -0.477 28.921 29.460 -0.104 0.000 1.159 95 W HN -0.007 nan 8.180 nan 0.000 0.478 96 L N 0.988 122.079 121.223 -0.221 0.000 2.127 96 L HA -0.044 4.295 4.340 -0.003 0.000 0.211 96 L C 2.456 179.143 176.870 -0.306 0.000 1.089 96 L CA 2.225 56.819 54.840 -0.410 0.000 0.757 96 L CB -1.743 40.097 42.059 -0.366 0.000 0.899 96 L HN 0.242 nan 8.230 nan 0.000 0.434 97 G N -1.663 107.021 108.800 -0.193 0.000 2.920 97 G HA2 0.212 4.170 3.960 -0.003 0.000 0.208 97 G HA3 0.212 4.170 3.960 -0.003 0.000 0.208 97 G C 0.922 175.750 174.900 -0.120 0.000 1.159 97 G CA 0.426 45.456 45.100 -0.118 0.000 0.784 97 G HN 0.503 nan 8.290 nan 0.000 0.535 98 G N -0.373 108.321 108.800 -0.177 0.000 2.516 98 G HA2 0.266 4.224 3.960 -0.003 0.000 0.276 98 G HA3 0.266 4.224 3.960 -0.003 0.000 0.276 98 G C -0.495 174.314 174.900 -0.151 0.000 1.390 98 G CA -0.476 44.538 45.100 -0.143 0.000 1.050 98 G HN 0.117 nan 8.290 nan 0.000 0.519 99 D N -0.425 119.903 120.400 -0.119 0.000 2.412 99 D HA 0.006 4.644 4.640 -0.003 0.000 0.257 99 D C 1.458 177.669 176.300 -0.148 0.000 1.217 99 D CA -0.339 53.598 54.000 -0.105 0.000 0.897 99 D CB 0.782 41.539 40.800 -0.071 0.000 1.132 99 D HN 0.252 nan 8.370 nan 0.000 0.493 100 R N 2.589 123.003 120.500 -0.144 0.000 2.159 100 R HA -0.111 4.228 4.340 -0.003 0.000 0.237 100 R C 1.842 178.062 176.300 -0.134 0.000 1.131 100 R CA 1.563 57.563 56.100 -0.167 0.000 0.982 100 R CB -0.673 29.552 30.300 -0.126 0.000 0.868 100 R HN 0.434 nan 8.270 nan 0.000 0.453 101 T N -1.097 113.403 114.554 -0.091 0.000 2.788 101 T HA -0.059 4.290 4.350 -0.003 0.000 0.268 101 T C 1.599 176.263 174.700 -0.061 0.000 1.044 101 T CA 1.476 63.539 62.100 -0.061 0.000 1.139 101 T CB -0.445 68.397 68.868 -0.043 0.000 0.867 101 T HN 0.560 nan 8.240 nan 0.000 0.454 102 G N 0.663 109.417 108.800 -0.078 0.000 2.394 102 G HA2 -0.125 3.834 3.960 -0.003 0.000 0.215 102 G HA3 -0.125 3.834 3.960 -0.003 0.000 0.215 102 G C 1.694 176.547 174.900 -0.079 0.000 1.165 102 G CA 0.593 45.659 45.100 -0.057 0.000 0.784 102 G HN 0.418 nan 8.290 nan 0.000 0.535 103 V N 0.691 120.473 119.914 -0.221 0.000 2.343 103 V HA -0.182 3.937 4.120 -0.003 0.000 0.247 103 V C 2.687 178.687 176.094 -0.157 0.000 1.051 103 V CA 2.244 64.299 62.300 -0.409 0.000 1.036 103 V CB -0.422 30.945 31.823 -0.761 0.000 0.654 103 V HN 0.461 nan 8.190 nan 0.000 0.451 104 E N 0.252 120.397 120.200 -0.093 0.000 2.047 104 E HA -0.223 4.125 4.350 -0.003 0.000 0.191 104 E C 2.146 178.789 176.600 0.072 0.000 0.987 104 E CA 1.660 58.067 56.400 0.013 0.000 0.799 104 E CB -0.266 29.428 29.700 -0.009 0.000 0.752 104 E HN 0.677 nan 8.360 nan 0.000 0.449 105 L N -0.086 121.161 121.223 0.040 0.000 2.141 105 L HA -0.044 4.295 4.340 -0.003 0.000 0.209 105 L C 1.791 178.714 176.870 0.087 0.000 1.094 105 L CA 1.602 56.471 54.840 0.048 0.000 0.763 105 L CB -0.404 41.666 42.059 0.019 0.000 0.908 105 L HN -0.056 nan 8.230 nan 0.000 0.437 106 E N -0.634 119.641 120.200 0.125 0.000 2.047 106 E HA -0.221 4.128 4.350 -0.003 0.000 0.191 106 E C 2.134 178.904 176.600 0.282 0.000 0.987 106 E CA 1.758 58.267 56.400 0.181 0.000 0.799 106 E CB -0.390 29.479 29.700 0.281 0.000 0.752 106 E HN 0.654 nan 8.360 nan 0.000 0.449 107 Y N 0.990 121.386 120.300 0.159 0.000 2.242 107 Y HA -0.207 4.341 4.550 -0.003 0.000 0.291 107 Y C 2.573 178.558 175.900 0.141 0.000 1.137 107 Y CA 0.875 59.088 58.100 0.188 0.000 1.181 107 Y CB 0.306 38.898 38.460 0.219 0.000 0.989 107 Y HN 0.104 nan 8.280 nan 0.000 0.527 108 E N 0.534 120.843 120.200 0.181 0.000 2.058 108 E HA -0.255 4.094 4.350 -0.003 0.000 0.194 108 E C 2.059 178.675 176.600 0.026 0.000 0.997 108 E CA 1.485 57.922 56.400 0.062 0.000 0.801 108 E CB -0.294 29.435 29.700 0.048 0.000 0.746 108 E HN 0.468 nan 8.360 nan 0.000 0.450 109 L N 0.031 121.283 121.223 0.048 0.000 2.083 109 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 109 L C 2.526 179.407 176.870 0.018 0.000 1.083 109 L CA 1.349 56.198 54.840 0.016 0.000 0.752 109 L CB -0.490 41.576 42.059 0.012 0.000 0.899 109 L HN 0.322 nan 8.230 nan 0.000 0.433 110 Y N 0.616 120.848 120.300 -0.113 0.000 2.145 110 Y HA -0.217 4.331 4.550 -0.003 0.000 0.286 110 Y C 2.194 177.975 175.900 -0.198 0.000 1.145 110 Y CA 1.510 59.499 58.100 -0.186 0.000 1.148 110 Y CB -0.258 38.072 38.460 -0.216 0.000 0.981 110 Y HN 0.010 nan 8.280 nan 0.000 0.507 111 L N -0.061 121.001 121.223 -0.269 0.000 2.376 111 L HA -0.047 4.291 4.340 -0.003 0.000 0.219 111 L C 2.533 179.265 176.870 -0.229 0.000 1.133 111 L CA 0.691 55.317 54.840 -0.357 0.000 0.816 111 L CB -0.823 41.066 42.059 -0.284 0.000 0.933 111 L HN 0.303 nan 8.230 nan 0.000 0.449 112 A N 0.383 123.111 122.820 -0.153 0.000 2.178 112 A HA -0.033 4.285 4.320 -0.003 0.000 0.218 112 A C 2.448 179.962 177.584 -0.116 0.000 1.157 112 A CA 1.280 53.253 52.037 -0.107 0.000 0.689 112 A CB -0.384 18.574 19.000 -0.070 0.000 0.787 112 A HN 0.381 nan 8.150 nan 0.000 0.465 113 A N -0.598 122.123 122.820 -0.164 0.000 2.168 113 A HA 0.096 4.414 4.320 -0.003 0.000 0.215 113 A C 1.915 179.419 177.584 -0.134 0.000 1.152 113 A CA 1.193 53.142 52.037 -0.145 0.000 0.716 113 A CB -0.486 18.401 19.000 -0.188 0.000 0.794 113 A HN 0.584 nan 8.150 nan 0.000 0.465 114 L N -0.487 120.646 121.223 -0.150 0.000 2.013 114 L HA -0.167 4.172 4.340 -0.003 0.000 0.212 114 L C 2.096 178.918 176.870 -0.079 0.000 1.073 114 L CA 1.933 56.702 54.840 -0.119 0.000 0.753 114 L CB -0.095 41.895 42.059 -0.116 0.000 0.890 114 L HN 0.311 nan 8.230 nan 0.000 0.432 115 R N -1.183 119.276 120.500 -0.068 0.000 2.437 115 R HA 0.236 4.575 4.340 -0.003 0.000 0.257 115 R C 0.079 176.355 176.300 -0.039 0.000 0.927 115 R CA -0.093 55.978 56.100 -0.048 0.000 1.078 115 R CB 0.345 30.621 30.300 -0.040 0.000 1.161 115 R HN 0.172 nan 8.270 nan 0.000 0.529 116 R N 1.140 121.613 120.500 -0.046 0.000 2.278 116 R HA 0.241 4.580 4.340 -0.003 0.000 0.322 116 R C -1.910 174.371 176.300 -0.032 0.000 1.058 116 R CA -1.844 54.236 56.100 -0.033 0.000 0.991 116 R CB 1.100 31.379 30.300 -0.034 0.000 1.140 116 R HN -0.143 nan 8.270 nan 0.000 0.518 117 P HA -0.245 nan 4.420 nan 0.000 0.217 117 P C 0.676 177.969 177.300 -0.012 0.000 1.148 117 P CA 1.275 64.364 63.100 -0.018 0.000 0.834 117 P CB 0.342 32.035 31.700 -0.012 0.000 0.783 118 A N -1.426 121.391 122.820 -0.006 0.000 2.119 118 A HA -0.066 4.253 4.320 -0.003 0.000 0.217 118 A C 1.966 179.551 177.584 0.002 0.000 1.153 118 A CA 1.037 53.076 52.037 0.003 0.000 0.692 118 A CB -1.247 17.760 19.000 0.012 0.000 0.799 118 A HN 0.182 nan 8.150 nan 0.000 0.458 119 L N -1.766 119.449 121.223 -0.013 0.000 2.554 119 L HA 0.080 4.418 4.340 -0.003 0.000 0.225 119 L C 2.494 179.351 176.870 -0.021 0.000 1.104 119 L CA 0.066 54.895 54.840 -0.018 0.000 0.866 119 L CB -0.188 41.846 42.059 -0.041 0.000 1.047 119 L HN 0.310 nan 8.230 nan 0.000 0.468 120 R N 0.816 121.301 120.500 -0.026 0.000 2.070 120 R HA -0.128 4.210 4.340 -0.003 0.000 0.233 120 R C -0.441 175.863 176.300 0.006 0.000 1.137 120 R CA 1.574 57.659 56.100 -0.025 0.000 0.945 120 R CB -1.497 28.787 30.300 -0.027 0.000 0.845 120 R HN 0.292 nan 8.270 nan 0.000 0.430 121 P HA -0.110 nan 4.420 nan 0.000 0.219 121 P C 1.289 178.623 177.300 0.057 0.000 1.146 121 P CA 1.253 64.372 63.100 0.033 0.000 0.808 121 P CB -0.001 31.716 31.700 0.028 0.000 0.779 122 V N 0.350 120.300 119.914 0.059 0.000 2.548 122 V HA -0.139 3.980 4.120 -0.003 0.000 0.249 122 V C 2.779 178.963 176.094 0.150 0.000 1.055 122 V CA 1.883 64.240 62.300 0.094 0.000 1.065 122 V CB -1.596 30.269 31.823 0.071 0.000 0.681 122 V HN 0.103 nan 8.190 nan 0.000 0.462 123 A N 0.286 123.173 122.820 0.112 0.000 1.897 123 A HA 0.017 4.336 4.320 -0.003 0.000 0.215 123 A C 2.448 180.160 177.584 0.213 0.000 1.181 123 A CA 1.682 53.822 52.037 0.173 0.000 0.620 123 A CB -0.749 18.245 19.000 -0.011 0.000 0.821 123 A HN 0.521 nan 8.150 nan 0.000 0.443 124 A N -0.136 122.753 122.820 0.115 0.000 1.908 124 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 124 A C 2.026 179.673 177.584 0.104 0.000 1.181 124 A CA 1.943 54.034 52.037 0.090 0.000 0.627 124 A CB -0.585 18.446 19.000 0.051 0.000 0.818 124 A HN 0.688 nan 8.150 nan 0.000 0.445 125 E N -1.125 119.150 120.200 0.125 0.000 2.051 125 E HA -0.225 4.123 4.350 -0.003 0.000 0.192 125 E C 1.931 178.622 176.600 0.151 0.000 0.991 125 E CA 1.228 57.699 56.400 0.119 0.000 0.799 125 E CB -0.331 29.446 29.700 0.129 0.000 0.748 125 E HN 0.827 nan 8.360 nan 0.000 0.449 126 W N 1.195 122.522 121.300 0.045 0.000 2.355 126 W HA -0.230 4.428 4.660 -0.002 0.000 0.309 126 W C 2.061 178.589 176.519 0.016 0.000 1.206 126 W CA 1.809 59.175 57.345 0.034 0.000 1.284 126 W CB -0.333 29.177 29.460 0.083 0.000 1.145 126 W HN 0.202 nan 8.180 nan 0.000 0.502 127 A N 0.708 123.572 122.820 0.074 0.000 1.883 127 A HA -0.290 4.029 4.320 -0.003 0.000 0.217 127 A C 1.845 179.353 177.584 -0.127 0.000 1.186 127 A CA 2.180 54.190 52.037 -0.045 0.000 0.624 127 A CB -1.218 17.818 19.000 0.060 0.000 0.822 127 A HN 0.471 nan 8.150 nan 0.000 0.444 128 E N -1.020 119.140 120.200 -0.067 0.000 2.085 128 E HA -0.126 4.222 4.350 -0.003 0.000 0.194 128 E C 2.122 178.645 176.600 -0.128 0.000 0.994 128 E CA 0.894 57.251 56.400 -0.072 0.000 0.801 128 E CB -0.360 29.323 29.700 -0.028 0.000 0.743 128 E HN 0.613 nan 8.360 nan 0.000 0.453 129 G N 0.158 108.850 108.800 -0.180 0.000 2.418 129 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.217 129 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.217 129 G C 1.660 176.359 174.900 -0.335 0.000 1.158 129 G CA 0.767 45.725 45.100 -0.237 0.000 0.771 129 G HN 0.155 nan 8.290 nan 0.000 0.545 130 V N 1.451 121.066 119.914 -0.499 0.000 2.358 130 V HA -0.029 4.090 4.120 -0.003 0.000 0.246 130 V C 3.141 179.096 176.094 -0.232 0.000 1.047 130 V CA 1.941 63.975 62.300 -0.443 0.000 1.035 130 V CB -0.959 30.528 31.823 -0.559 0.000 0.658 130 V HN 0.429 nan 8.190 nan 0.000 0.452 131 G N -0.071 108.618 108.800 -0.186 0.000 2.446 131 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.217 131 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.217 131 G C 1.735 176.580 174.900 -0.091 0.000 1.168 131 G CA 0.981 46.014 45.100 -0.111 0.000 0.771 131 G HN 0.620 nan 8.290 nan 0.000 0.551 132 A N 0.069 122.832 122.820 -0.096 0.000 2.139 132 A HA -0.006 4.312 4.320 -0.003 0.000 0.221 132 A C 2.263 179.806 177.584 -0.068 0.000 1.159 132 A CA 1.383 53.377 52.037 -0.072 0.000 0.662 132 A CB -0.324 18.633 19.000 -0.072 0.000 0.796 132 A HN 0.334 nan 8.150 nan 0.000 0.463 133 L N -1.279 119.893 121.223 -0.085 0.000 2.191 133 L HA -0.103 4.236 4.340 -0.003 0.000 0.212 133 L C 1.479 178.320 176.870 -0.048 0.000 1.103 133 L CA 1.891 56.689 54.840 -0.070 0.000 0.769 133 L CB -0.228 41.782 42.059 -0.082 0.000 0.908 133 L HN 0.612 nan 8.230 nan 0.000 0.438 134 L N -5.973 115.222 121.223 -0.047 0.000 3.521 134 L HA 0.580 4.918 4.340 -0.003 0.000 0.323 134 L C 1.543 178.394 176.870 -0.031 0.000 1.268 134 L CA 0.473 55.292 54.840 -0.034 0.000 1.064 134 L CB -1.274 40.767 42.059 -0.030 0.000 1.455 134 L HN -0.151 nan 8.230 nan 0.000 0.622 135 A N 1.425 124.223 122.820 -0.036 0.000 1.859 135 A HA 0.013 4.332 4.320 -0.003 0.000 0.217 135 A C 2.569 180.140 177.584 -0.023 0.000 1.198 135 A CA 2.842 54.861 52.037 -0.030 0.000 0.629 135 A CB -1.060 17.920 19.000 -0.033 0.000 0.830 135 A HN 0.623 nan 8.150 nan 0.000 0.446 136 A N 0.843 123.650 122.820 -0.022 0.000 1.869 136 A HA -0.259 4.059 4.320 -0.003 0.000 0.218 136 A C 2.109 179.685 177.584 -0.014 0.000 1.203 136 A CA 2.307 54.334 52.037 -0.017 0.000 0.638 136 A CB -0.709 18.282 19.000 -0.016 0.000 0.831 136 A HN 0.737 nan 8.150 nan 0.000 0.450 137 R N -0.201 120.290 120.500 -0.014 0.000 2.328 137 R HA 0.087 4.425 4.340 -0.003 0.000 0.200 137 R C 0.828 177.121 176.300 -0.012 0.000 0.983 137 R CA 1.151 57.244 56.100 -0.012 0.000 1.062 137 R CB -0.653 29.640 30.300 -0.011 0.000 0.956 137 R HN 0.643 nan 8.270 nan 0.000 0.479 138 T N -2.304 112.242 114.554 -0.014 0.000 2.213 138 T HA 0.229 4.578 4.350 -0.003 0.000 0.184 138 T C -0.892 173.800 174.700 -0.012 0.000 0.716 138 T CA -0.436 61.656 62.100 -0.013 0.000 1.296 138 T CB 0.683 69.542 68.868 -0.015 0.000 2.422 138 T HN 0.226 nan 8.240 nan 0.000 0.446 139 D N 0.190 120.582 120.400 -0.013 0.000 2.552 139 D HA 0.417 5.055 4.640 -0.003 0.000 0.239 139 D C -2.495 173.797 176.300 -0.013 0.000 1.139 139 D CA -1.712 52.281 54.000 -0.012 0.000 0.914 139 D CB 1.358 42.152 40.800 -0.009 0.000 1.461 139 D HN 0.136 nan 8.370 nan 0.000 0.462 140 P HA -0.135 nan 4.420 nan 0.000 0.216 140 P C 1.350 178.643 177.300 -0.012 0.000 1.153 140 P CA 1.960 65.053 63.100 -0.012 0.000 0.858 140 P CB 0.088 31.782 31.700 -0.009 0.000 0.789 141 T N -1.183 113.365 114.554 -0.009 0.000 2.708 141 T HA -0.121 4.228 4.350 -0.003 0.000 0.266 141 T C 1.723 176.417 174.700 -0.010 0.000 1.037 141 T CA 2.049 64.144 62.100 -0.008 0.000 1.146 141 T CB -1.299 67.566 68.868 -0.006 0.000 0.865 141 T HN 0.202 nan 8.240 nan 0.000 0.435 142 T N 2.039 116.585 114.554 -0.012 0.000 2.788 142 T HA -0.016 4.332 4.350 -0.003 0.000 0.268 142 T C 2.397 177.085 174.700 -0.020 0.000 1.044 142 T CA 1.119 63.211 62.100 -0.015 0.000 1.139 142 T CB -0.518 68.341 68.868 -0.015 0.000 0.867 142 T HN 0.431 nan 8.240 nan 0.000 0.454 143 A N 2.641 125.447 122.820 -0.023 0.000 1.873 143 A HA -0.134 4.185 4.320 -0.003 0.000 0.215 143 A C 2.335 179.899 177.584 -0.034 0.000 1.186 143 A CA 1.620 53.638 52.037 -0.032 0.000 0.616 143 A CB -0.500 18.482 19.000 -0.031 0.000 0.823 143 A HN 0.661 nan 8.150 nan 0.000 0.442 144 R N -0.707 119.779 120.500 -0.023 0.000 2.236 144 R HA 0.289 4.628 4.340 -0.003 0.000 0.208 144 R C 1.758 178.051 176.300 -0.012 0.000 1.036 144 R CA 1.066 57.155 56.100 -0.018 0.000 1.001 144 R CB -0.340 29.954 30.300 -0.010 0.000 0.896 144 R HN 0.316 nan 8.270 nan 0.000 0.464 145 A N 1.341 124.154 122.820 -0.011 0.000 2.132 145 A HA 0.075 4.394 4.320 -0.003 0.000 0.213 145 A C 1.966 179.547 177.584 -0.005 0.000 1.154 145 A CA 0.017 52.052 52.037 -0.003 0.000 0.753 145 A CB -0.111 18.888 19.000 -0.001 0.000 0.826 145 A HN 0.255 nan 8.150 nan 0.000 0.469 146 L N 0.876 122.087 121.223 -0.020 0.000 2.013 146 L HA -0.199 4.139 4.340 -0.003 0.000 0.212 146 L C 2.501 179.358 176.870 -0.023 0.000 1.073 146 L CA 2.736 57.561 54.840 -0.026 0.000 0.753 146 L CB -0.714 41.317 42.059 -0.047 0.000 0.890 146 L HN 0.321 nan 8.230 nan 0.000 0.432 147 V N -1.900 117.995 119.914 -0.032 0.000 2.407 147 V HA -0.203 3.916 4.120 -0.003 0.000 0.248 147 V C 2.667 178.794 176.094 0.054 0.000 1.055 147 V CA 1.470 63.767 62.300 -0.005 0.000 1.049 147 V CB -2.204 29.639 31.823 0.034 0.000 0.662 147 V HN 0.497 nan 8.190 nan 0.000 0.455 148 A N 0.516 123.367 122.820 0.050 0.000 1.902 148 A HA -0.101 4.218 4.320 -0.003 0.000 0.217 148 A C 2.393 180.017 177.584 0.066 0.000 1.181 148 A CA 2.198 54.273 52.037 0.064 0.000 0.623 148 A CB -0.823 18.203 19.000 0.044 0.000 0.818 148 A HN 0.400 nan 8.150 nan 0.000 0.443 149 V N -0.381 119.560 119.914 0.045 0.000 2.358 149 V HA -0.191 3.927 4.120 -0.003 0.000 0.246 149 V C 2.486 178.622 176.094 0.069 0.000 1.047 149 V CA 1.656 63.984 62.300 0.046 0.000 1.035 149 V CB -0.742 31.093 31.823 0.019 0.000 0.658 149 V HN 0.448 nan 8.190 nan 0.000 0.452 150 L N 0.052 121.308 121.223 0.056 0.000 1.994 150 L HA -0.141 4.198 4.340 -0.003 0.000 0.208 150 L C 2.251 179.181 176.870 0.099 0.000 1.071 150 L CA 1.898 56.774 54.840 0.060 0.000 0.745 150 L CB -1.218 40.832 42.059 -0.015 0.000 0.892 150 L HN 0.325 nan 8.230 nan 0.000 0.431 151 D N -0.711 119.766 120.400 0.128 0.000 2.117 151 D HA -0.140 4.498 4.640 -0.003 0.000 0.197 151 D C 2.109 178.555 176.300 0.243 0.000 0.987 151 D CA 1.451 55.602 54.000 0.251 0.000 0.829 151 D CB -0.323 40.649 40.800 0.286 0.000 0.961 151 D HN 0.397 nan 8.370 nan 0.000 0.460 152 G N 1.057 109.962 108.800 0.174 0.000 2.440 152 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.218 152 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.218 152 G C 1.825 176.843 174.900 0.196 0.000 1.154 152 G CA 0.402 45.600 45.100 0.163 0.000 0.767 152 G HN 0.277 nan 8.290 nan 0.000 0.552 153 I N 0.132 120.827 120.570 0.208 0.000 2.286 153 I HA -0.177 3.992 4.170 -0.003 0.000 0.248 153 I C 2.739 179.025 176.117 0.281 0.000 1.115 153 I CA 0.537 62.000 61.300 0.271 0.000 1.392 153 I CB -0.207 37.961 38.000 0.280 0.000 1.065 153 I HN 0.210 nan 8.210 nan 0.000 0.418 154 C N -0.055 119.395 119.300 0.249 0.000 2.476 154 C HA -0.069 4.390 4.460 -0.003 0.000 0.278 154 C C 2.601 177.743 174.990 0.253 0.000 1.274 154 C CA 0.109 59.262 59.018 0.224 0.000 1.713 154 C CB -0.729 27.114 27.740 0.173 0.000 2.039 154 C HN 0.411 nan 8.230 nan 0.000 0.484 155 L N 1.004 122.418 121.223 0.318 0.000 2.131 155 L HA -0.148 4.191 4.340 -0.003 0.000 0.210 155 L C 2.535 179.517 176.870 0.187 0.000 1.092 155 L CA 1.598 56.609 54.840 0.285 0.000 0.759 155 L CB -1.066 41.137 42.059 0.239 0.000 0.903 155 L HN 0.465 nan 8.230 nan 0.000 0.435 156 Q N -1.523 118.385 119.800 0.181 0.000 2.230 156 Q HA -0.123 4.216 4.340 -0.003 0.000 0.202 156 Q C 1.996 178.070 176.000 0.124 0.000 0.963 156 Q CA 1.261 57.148 55.803 0.141 0.000 0.866 156 Q CB 0.259 29.093 28.738 0.159 0.000 0.931 156 Q HN 0.382 nan 8.270 nan 0.000 0.452 157 V N 0.373 120.378 119.914 0.153 0.000 2.341 157 V HA -0.186 3.932 4.120 -0.003 0.000 0.240 157 V C 2.156 178.302 176.094 0.087 0.000 1.035 157 V CA 1.155 63.532 62.300 0.129 0.000 1.033 157 V CB -0.406 31.518 31.823 0.167 0.000 0.678 157 V HN 0.347 nan 8.190 nan 0.000 0.464 158 L N -0.552 120.727 121.223 0.093 0.000 2.131 158 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 158 L C 2.149 179.066 176.870 0.077 0.000 1.092 158 L CA 1.058 55.942 54.840 0.074 0.000 0.759 158 L CB -0.488 41.636 42.059 0.108 0.000 0.903 158 L HN 0.295 nan 8.230 nan 0.000 0.435 159 L N -0.993 120.285 121.223 0.092 0.000 2.529 159 L HA 0.014 4.353 4.340 -0.003 0.000 0.223 159 L C 1.962 178.860 176.870 0.048 0.000 1.113 159 L CA 1.382 56.264 54.840 0.070 0.000 0.861 159 L CB -0.424 41.681 42.059 0.077 0.000 1.012 159 L HN 0.357 nan 8.230 nan 0.000 0.461 160 T N -7.228 107.353 114.554 0.045 0.000 3.058 160 T HA 0.175 4.523 4.350 -0.003 0.000 0.278 160 T C 0.229 174.942 174.700 0.022 0.000 0.974 160 T CA -0.176 61.942 62.100 0.029 0.000 0.893 160 T CB 0.183 69.067 68.868 0.027 0.000 1.138 160 T HN 0.049 nan 8.240 nan 0.000 0.529 161 D N 1.257 121.672 120.400 0.025 0.000 2.800 161 D HA -0.105 4.533 4.640 -0.003 0.000 0.232 161 D C -0.577 175.733 176.300 0.016 0.000 1.137 161 D CA 1.002 55.013 54.000 0.017 0.000 0.718 161 D CB -1.666 39.139 40.800 0.010 0.000 1.084 161 D HN 0.487 nan 8.370 nan 0.000 0.432 162 T N 1.001 115.569 114.554 0.024 0.000 2.837 162 T HA 0.471 4.819 4.350 -0.003 0.000 0.285 162 T C -2.072 172.650 174.700 0.037 0.000 0.984 162 T CA -1.093 61.016 62.100 0.016 0.000 1.049 162 T CB 1.903 70.775 68.868 0.006 0.000 0.947 162 T HN -0.125 nan 8.240 nan 0.000 0.472 163 P HA 0.121 nan 4.420 nan 0.000 0.272 163 P C -0.954 176.406 177.300 0.100 0.000 1.223 163 P CA -0.522 62.610 63.100 0.054 0.000 0.784 163 P CB 0.291 32.005 31.700 0.023 0.000 0.923 164 Y N 1.893 122.205 120.300 0.020 0.000 2.346 164 Y HA 0.233 4.780 4.550 -0.005 0.000 0.330 164 Y C 0.064 176.000 175.900 0.061 0.000 1.178 164 Y CA -0.148 57.983 58.100 0.052 0.000 1.331 164 Y CB 0.365 38.858 38.460 0.055 0.000 1.253 164 Y HN 0.253 nan 8.280 nan 0.000 0.529 165 D N 5.584 125.637 120.400 -0.578 0.000 2.446 165 D HA 0.105 4.743 4.640 -0.003 0.000 0.251 165 D C 0.501 176.442 176.300 -0.599 0.000 1.137 165 D CA -0.180 53.580 54.000 -0.399 0.000 0.890 165 D CB 0.845 41.555 40.800 -0.150 0.000 1.071 165 D HN 0.930 nan 8.370 nan 0.000 0.528 166 E N 2.349 122.210 120.200 -0.566 0.000 2.051 166 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 166 E C 1.063 177.589 176.600 -0.123 0.000 0.991 166 E CA 0.998 57.202 56.400 -0.327 0.000 0.799 166 E CB 0.434 30.110 29.700 -0.040 0.000 0.748 166 E HN 0.430 nan 8.360 nan 0.000 0.449 167 E N -0.059 120.103 120.200 -0.064 0.000 2.085 167 E HA -0.226 4.123 4.350 -0.003 0.000 0.194 167 E C 1.885 178.483 176.600 -0.003 0.000 0.994 167 E CA 1.107 57.497 56.400 -0.017 0.000 0.801 167 E CB -0.487 29.215 29.700 0.003 0.000 0.743 167 E HN 0.458 nan 8.360 nan 0.000 0.453 168 Y N 1.284 121.518 120.300 -0.110 0.000 2.145 168 Y HA -0.164 4.385 4.550 -0.001 0.000 0.286 168 Y C 2.292 178.154 175.900 -0.063 0.000 1.145 168 Y CA 1.654 59.704 58.100 -0.082 0.000 1.148 168 Y CB -0.526 37.875 38.460 -0.098 0.000 0.981 168 Y HN -0.010 nan 8.280 nan 0.000 0.507 169 A N 1.058 123.747 122.820 -0.218 0.000 1.883 169 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 169 A C 2.436 179.922 177.584 -0.163 0.000 1.186 169 A CA 1.993 53.906 52.037 -0.207 0.000 0.624 169 A CB -0.935 18.079 19.000 0.023 0.000 0.822 169 A HN 0.591 nan 8.150 nan 0.000 0.444 170 R N -0.376 120.066 120.500 -0.096 0.000 2.073 170 R HA -0.215 4.123 4.340 -0.003 0.000 0.234 170 R C 2.163 178.407 176.300 -0.093 0.000 1.134 170 R CA 1.983 58.047 56.100 -0.060 0.000 0.952 170 R CB -0.303 29.980 30.300 -0.027 0.000 0.850 170 R HN 0.504 nan 8.270 nan 0.000 0.433 171 E N 0.141 120.268 120.200 -0.122 0.000 2.058 171 E HA -0.157 4.191 4.350 -0.003 0.000 0.194 171 E C 1.828 178.337 176.600 -0.152 0.000 0.997 171 E CA 1.889 58.221 56.400 -0.114 0.000 0.801 171 E CB -0.265 29.381 29.700 -0.090 0.000 0.746 171 E HN 0.228 nan 8.360 nan 0.000 0.450 172 V N 0.503 120.250 119.914 -0.277 0.000 2.343 172 V HA -0.227 3.891 4.120 -0.003 0.000 0.247 172 V C 2.503 178.520 176.094 -0.129 0.000 1.051 172 V CA 1.753 63.908 62.300 -0.242 0.000 1.036 172 V CB -0.465 31.127 31.823 -0.384 0.000 0.654 172 V HN 0.305 nan 8.190 nan 0.000 0.451 173 L N -0.435 120.721 121.223 -0.111 0.000 2.141 173 L HA -0.154 4.185 4.340 -0.003 0.000 0.209 173 L C 2.573 179.416 176.870 -0.045 0.000 1.094 173 L CA 1.724 56.530 54.840 -0.056 0.000 0.763 173 L CB -0.772 41.267 42.059 -0.034 0.000 0.908 173 L HN 0.340 nan 8.230 nan 0.000 0.437 174 T N -1.042 113.482 114.554 -0.051 0.000 2.867 174 T HA -0.168 4.180 4.350 -0.003 0.000 0.268 174 T C 2.025 176.706 174.700 -0.032 0.000 1.057 174 T CA 1.068 63.147 62.100 -0.035 0.000 1.136 174 T CB -0.087 68.761 68.868 -0.034 0.000 0.874 174 T HN 0.196 nan 8.240 nan 0.000 0.466 175 R N 0.213 120.689 120.500 -0.041 0.000 2.153 175 R HA 0.226 4.564 4.340 -0.003 0.000 0.218 175 R C 2.275 178.561 176.300 -0.023 0.000 1.072 175 R CA 0.470 56.552 56.100 -0.030 0.000 0.990 175 R CB -0.230 30.049 30.300 -0.035 0.000 0.889 175 R HN 0.299 nan 8.270 nan 0.000 0.452 176 L N 0.390 121.597 121.223 -0.027 0.000 2.049 176 L HA 0.122 4.460 4.340 -0.003 0.000 0.203 176 L C 0.314 177.175 176.870 -0.016 0.000 1.074 176 L CA 1.010 55.838 54.840 -0.019 0.000 0.749 176 L CB 0.094 42.142 42.059 -0.020 0.000 0.907 176 L HN 0.071 nan 8.230 nan 0.000 0.439 177 I N 2.040 122.599 120.570 -0.018 0.000 2.452 177 I HA 0.103 4.271 4.170 -0.003 0.000 0.287 177 I C -2.027 174.082 176.117 -0.013 0.000 1.079 177 I CA -1.684 59.607 61.300 -0.015 0.000 1.387 177 I CB 0.492 38.483 38.000 -0.016 0.000 1.404 177 I HN 0.076 nan 8.210 nan 0.000 0.522 178 P HA 0.026 nan 4.420 nan 0.000 0.267 178 P C -0.487 176.808 177.300 -0.008 0.000 1.209 178 P CA -0.174 62.920 63.100 -0.009 0.000 0.763 178 P CB 0.374 32.069 31.700 -0.008 0.000 0.816 179 V N 6.822 126.731 119.914 -0.008 0.000 2.540 179 V HA 0.063 4.181 4.120 -0.003 0.000 0.297 179 V C -1.235 174.855 176.094 -0.006 0.000 1.024 179 V CA -0.973 61.323 62.300 -0.007 0.000 1.105 179 V CB -0.542 31.278 31.823 -0.006 0.000 0.938 179 V HN 0.625 nan 8.190 nan 0.000 0.482 180 P HA 0.196 nan 4.420 nan 0.000 0.268 180 P C 0.449 177.747 177.300 -0.004 0.000 1.205 180 P CA -0.141 62.956 63.100 -0.005 0.000 0.771 180 P CB 1.350 33.047 31.700 -0.004 0.000 0.858 181 A N 3.596 126.414 122.820 -0.003 0.000 1.872 181 A HA 0.030 4.349 4.320 -0.003 0.000 0.214 181 A C 1.271 178.853 177.584 -0.002 0.000 1.187 181 A CA 1.810 53.845 52.037 -0.003 0.000 0.614 181 A CB -0.986 18.012 19.000 -0.003 0.000 0.826 181 A HN 0.723 nan 8.150 nan 0.000 0.442 182 T N -2.738 111.814 114.554 -0.003 0.000 2.841 182 T HA 0.642 4.990 4.350 -0.003 0.000 0.276 182 T C -0.045 174.653 174.700 -0.002 0.000 1.003 182 T CA -0.643 61.456 62.100 -0.002 0.000 0.995 182 T CB 1.285 70.152 68.868 -0.002 0.000 1.260 182 T HN 0.665 nan 8.240 nan 0.000 0.581 183 R N 0.000 120.499 120.500 -0.002 0.000 2.786 183 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 183 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 183 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 183 R HN 0.000 nan 8.270 nan 0.000 0.535