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 3ofk_1_A DATA FIRST_RESID -4 DATA SEQUENCE DPFTMVSVDN TYQSLERELA NDDPWRLDDN PFERERHTQL LRLSLSSGAV DATA SEQUENCE SNGLEIGCAA GAFTEKLAPH CKRLTVIDVM PRAIGRACQR TKRWSHISWA DATA SEQUENCE ATDILQFSTA ELFDLIVVAE VLYYLEDMTQ MRTAIDNMVK MLAPGGHLVF DATA SEQUENCE GSARDATCRR WGHVAGAETV ITILTEALTE VERVQCQGQS ADEDCLLARF DATA SEQUENCE RNPE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.373 176.300 0.122 0.000 2.045 -4 D CA 0.000 54.031 54.000 0.052 0.000 0.868 -4 D CB 0.000 40.823 40.800 0.039 0.000 0.688 -3 P HA 0.610 nan 4.420 nan 0.000 0.277 -3 P C -0.899 176.554 177.300 0.255 0.000 1.240 -3 P CA -0.358 62.844 63.100 0.170 0.000 0.798 -3 P CB 0.470 32.208 31.700 0.064 0.000 0.979 -2 F N -2.064 117.900 119.950 0.024 0.000 2.662 -2 F HA 0.721 5.248 4.527 -0.000 0.000 0.312 -2 F C -1.307 174.513 175.800 0.033 0.000 1.113 -2 F CA -0.770 57.251 58.000 0.034 0.000 0.951 -2 F CB 1.562 40.598 39.000 0.059 0.000 1.344 -2 F HN 0.173 nan 8.300 nan 0.000 0.462 -1 T N 3.547 118.060 114.554 -0.068 0.000 2.848 -1 T HA 0.660 5.010 4.350 0.000 0.000 0.285 -1 T C -0.618 174.077 174.700 -0.008 0.000 0.995 -1 T CA -0.700 61.308 62.100 -0.153 0.000 0.970 -1 T CB 1.532 70.361 68.868 -0.064 0.000 0.976 -1 T HN 0.801 nan 8.240 nan 0.000 0.441 0 M N 0.585 120.145 119.600 -0.067 0.000 2.619 0 M HA 0.770 5.250 4.480 0.000 0.000 0.297 0 M C -0.679 175.596 176.300 -0.041 0.000 1.229 0 M CA -1.254 54.045 55.300 -0.001 0.000 0.860 0 M CB 1.213 33.850 32.600 0.062 0.000 1.741 0 M HN 0.145 nan 8.290 nan 0.000 0.462 1 V N 1.770 121.658 119.914 -0.043 0.000 2.814 1 V HA 0.071 4.191 4.120 0.000 0.000 0.307 1 V C 0.309 176.383 176.094 -0.034 0.000 1.089 1 V CA 0.527 62.799 62.300 -0.047 0.000 1.212 1 V CB 1.054 32.838 31.823 -0.066 0.000 0.912 1 V HN 0.866 nan 8.190 nan 0.000 0.497 2 S N 3.634 119.318 115.700 -0.027 0.000 2.552 2 S HA 0.744 5.214 4.470 0.000 0.000 0.314 2 S C -0.678 173.922 174.600 -0.000 0.000 1.099 2 S CA -0.556 57.636 58.200 -0.013 0.000 1.070 2 S CB 1.209 64.397 63.200 -0.021 0.000 0.998 2 S HN 0.834 nan 8.310 nan 0.000 0.474 3 V N 2.104 122.030 119.914 0.019 0.000 3.155 3 V HA 0.689 4.809 4.120 0.000 0.000 0.313 3 V C 0.138 176.261 176.094 0.048 0.000 1.162 3 V CA -0.747 61.572 62.300 0.033 0.000 1.048 3 V CB 1.452 33.300 31.823 0.041 0.000 1.092 3 V HN 0.605 nan 8.190 nan 0.000 0.447 4 D N 1.085 121.518 120.400 0.054 0.000 2.289 4 D HA 0.126 4.766 4.640 0.000 0.000 0.207 4 D C 0.292 176.639 176.300 0.079 0.000 0.966 4 D CA 1.620 55.654 54.000 0.057 0.000 0.868 4 D CB -0.085 40.743 40.800 0.046 0.000 0.943 4 D HN 0.913 nan 8.370 nan 0.000 0.514 5 N N -3.136 115.626 118.700 0.104 0.000 3.020 5 N HA 0.142 4.882 4.740 0.000 0.000 0.248 5 N C 0.082 175.693 175.510 0.168 0.000 1.480 5 N CA -0.552 52.578 53.050 0.134 0.000 0.874 5 N CB 0.660 39.222 38.487 0.126 0.000 1.433 5 N HN -0.388 nan 8.380 nan 0.000 0.530 6 T N -0.953 113.719 114.554 0.196 0.000 2.867 6 T HA -0.133 4.217 4.350 0.000 0.000 0.268 6 T C 1.085 175.866 174.700 0.135 0.000 1.057 6 T CA 1.308 63.534 62.100 0.209 0.000 1.136 6 T CB -0.642 68.385 68.868 0.265 0.000 0.874 6 T HN 0.505 nan 8.240 nan 0.000 0.466 7 Y N 2.052 122.379 120.300 0.044 0.000 2.128 7 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 7 Y C 2.526 178.429 175.900 0.005 0.000 1.154 7 Y CA 1.608 59.716 58.100 0.013 0.000 1.149 7 Y CB -0.244 38.225 38.460 0.015 0.000 0.976 7 Y HN 0.217 nan 8.280 nan 0.000 0.505 8 Q N -0.863 119.070 119.800 0.221 0.000 2.167 8 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 8 Q C 2.563 178.550 176.000 -0.021 0.000 0.970 8 Q CA 1.396 57.267 55.803 0.113 0.000 0.855 8 Q CB -0.257 28.564 28.738 0.139 0.000 0.911 8 Q HN 0.458 nan 8.270 nan 0.000 0.438 9 S N 0.427 116.131 115.700 0.006 0.000 2.348 9 S HA -0.153 4.317 4.470 0.000 0.000 0.221 9 S C 1.833 176.366 174.600 -0.112 0.000 1.033 9 S CA 0.870 59.064 58.200 -0.010 0.000 1.010 9 S CB -0.073 63.197 63.200 0.117 0.000 0.891 9 S HN 0.186 nan 8.310 nan 0.000 0.442 10 L N 2.179 123.317 121.223 -0.142 0.000 1.989 10 L HA -0.025 4.315 4.340 0.000 0.000 0.211 10 L C 2.612 179.335 176.870 -0.245 0.000 1.071 10 L CA 2.290 57.029 54.840 -0.169 0.000 0.749 10 L CB -1.379 40.538 42.059 -0.236 0.000 0.890 10 L HN 0.515 nan 8.230 nan 0.000 0.431 11 E N -0.913 119.084 120.200 -0.337 0.000 2.118 11 E HA -0.235 4.115 4.350 0.000 0.000 0.195 11 E C 2.295 178.775 176.600 -0.200 0.000 0.992 11 E CA 0.902 57.122 56.400 -0.301 0.000 0.804 11 E CB 0.136 29.634 29.700 -0.338 0.000 0.741 11 E HN 0.299 nan 8.360 nan 0.000 0.458 12 R N 0.414 120.798 120.500 -0.193 0.000 2.066 12 R HA -0.065 4.275 4.340 0.000 0.000 0.232 12 R C 2.212 178.350 176.300 -0.270 0.000 1.131 12 R CA 0.907 56.898 56.100 -0.182 0.000 0.955 12 R CB -0.439 29.773 30.300 -0.148 0.000 0.851 12 R HN 0.255 nan 8.270 nan 0.000 0.432 13 E N 0.929 120.869 120.200 -0.434 0.000 2.110 13 E HA -0.098 4.252 4.350 0.000 0.000 0.193 13 E C 2.081 178.382 176.600 -0.500 0.000 0.988 13 E CA 0.766 56.739 56.400 -0.711 0.000 0.804 13 E CB -0.090 28.619 29.700 -1.651 0.000 0.745 13 E HN 0.283 nan 8.360 nan 0.000 0.458 14 L N -0.005 121.025 121.223 -0.321 0.000 2.465 14 L HA -0.038 4.302 4.340 0.000 0.000 0.224 14 L C 2.071 178.883 176.870 -0.096 0.000 1.145 14 L CA 0.596 55.367 54.840 -0.115 0.000 0.834 14 L CB -0.138 41.893 42.059 -0.047 0.000 0.944 14 L HN -0.000 nan 8.230 nan 0.000 0.451 15 A N -1.330 121.414 122.820 -0.125 0.000 2.195 15 A HA 0.082 4.402 4.320 0.000 0.000 0.210 15 A C 0.756 178.290 177.584 -0.084 0.000 1.165 15 A CA -0.128 51.856 52.037 -0.089 0.000 0.806 15 A CB -0.165 18.785 19.000 -0.084 0.000 0.847 15 A HN 0.265 nan 8.150 nan 0.000 0.482 16 N N 1.398 120.030 118.700 -0.113 0.000 2.492 16 N HA 0.063 4.803 4.740 0.000 0.000 0.260 16 N C 0.062 175.542 175.510 -0.051 0.000 1.215 16 N CA -0.024 52.971 53.050 -0.092 0.000 0.923 16 N CB 0.658 39.066 38.487 -0.132 0.000 1.092 16 N HN 0.136 nan 8.380 nan 0.000 0.448 17 D N 0.145 120.526 120.400 -0.032 0.000 2.133 17 D HA -0.191 4.449 4.640 0.000 0.000 0.192 17 D C 0.167 176.471 176.300 0.007 0.000 1.001 17 D CA 1.699 55.692 54.000 -0.011 0.000 0.844 17 D CB 0.034 40.830 40.800 -0.007 0.000 0.944 17 D HN 0.547 nan 8.370 nan 0.000 0.447 18 D N -0.346 120.058 120.400 0.008 0.000 2.438 18 D HA 0.252 4.892 4.640 0.000 0.000 0.257 18 D C -2.768 173.560 176.300 0.047 0.000 1.148 18 D CA -2.392 51.633 54.000 0.042 0.000 0.902 18 D CB 1.128 41.953 40.800 0.043 0.000 1.062 18 D HN -0.168 nan 8.370 nan 0.000 0.518 19 P HA -0.007 nan 4.420 nan 0.000 0.264 19 P C 0.249 177.739 177.300 0.317 0.000 1.193 19 P CA -0.032 63.120 63.100 0.087 0.000 0.763 19 P CB 0.199 32.059 31.700 0.267 0.000 0.810 20 W N 2.227 123.533 121.300 0.010 0.000 3.572 20 W HA -0.281 4.379 4.660 0.000 0.000 0.298 20 W C 0.756 177.292 176.519 0.028 0.000 1.113 20 W CA 0.662 58.020 57.345 0.022 0.000 0.657 20 W CB -1.826 27.660 29.460 0.043 0.000 2.150 20 W HN 0.619 nan 8.180 nan 0.000 1.471 21 R N -0.767 119.833 120.500 0.166 0.000 3.627 21 R HA -0.248 4.092 4.340 0.000 0.000 0.281 21 R C 1.276 177.645 176.300 0.115 0.000 1.140 21 R CA 1.097 57.269 56.100 0.119 0.000 0.761 21 R CB -1.601 28.758 30.300 0.098 0.000 1.181 21 R HN 0.310 nan 8.270 nan 0.000 0.472 22 L N -0.782 120.523 121.223 0.138 0.000 2.275 22 L HA -0.167 4.173 4.340 0.000 0.000 0.215 22 L C 1.907 178.778 176.870 0.002 0.000 1.119 22 L CA 1.227 56.087 54.840 0.035 0.000 0.790 22 L CB -0.211 41.907 42.059 0.098 0.000 0.919 22 L HN 0.197 nan 8.230 nan 0.000 0.443 23 D N -0.344 120.093 120.400 0.061 0.000 2.201 23 D HA -0.101 4.539 4.640 0.000 0.000 0.209 23 D C 1.450 177.775 176.300 0.041 0.000 0.961 23 D CA 1.004 55.038 54.000 0.057 0.000 0.861 23 D CB 0.160 41.002 40.800 0.071 0.000 0.997 23 D HN 0.311 nan 8.370 nan 0.000 0.486 24 D N 0.328 120.756 120.400 0.046 0.000 2.346 24 D HA -0.041 4.599 4.640 0.000 0.000 0.206 24 D C 0.477 176.806 176.300 0.048 0.000 1.001 24 D CA 0.130 54.156 54.000 0.043 0.000 0.871 24 D CB 0.268 41.093 40.800 0.042 0.000 0.943 24 D HN 0.003 nan 8.370 nan 0.000 0.518 25 N N 1.851 120.585 118.700 0.056 0.000 2.414 25 N HA 0.065 4.805 4.740 0.000 0.000 0.256 25 N C -1.667 173.887 175.510 0.073 0.000 1.029 25 N CA -1.853 51.247 53.050 0.084 0.000 0.948 25 N CB 1.930 40.497 38.487 0.134 0.000 1.102 25 N HN -0.183 nan 8.380 nan 0.000 0.496 26 P HA -0.175 nan 4.420 nan 0.000 0.217 26 P C 1.337 178.691 177.300 0.090 0.000 1.148 26 P CA 1.015 64.158 63.100 0.071 0.000 0.828 26 P CB -0.012 31.733 31.700 0.075 0.000 0.783 27 F N 1.950 121.900 119.950 0.000 0.000 2.134 27 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 27 F C 1.986 177.772 175.800 -0.023 0.000 1.097 27 F CA 1.533 59.531 58.000 -0.002 0.000 1.264 27 F CB -0.517 38.488 39.000 0.008 0.000 1.001 27 F HN -0.214 nan 8.300 nan 0.000 0.479 28 E N 0.622 120.702 120.200 -0.199 0.000 2.106 28 E HA -0.146 4.204 4.350 0.000 0.000 0.192 28 E C 2.350 178.696 176.600 -0.422 0.000 0.984 28 E CA 0.930 57.085 56.400 -0.407 0.000 0.806 28 E CB -0.400 29.178 29.700 -0.203 0.000 0.750 28 E HN 0.528 nan 8.360 nan 0.000 0.458 29 R N 0.819 121.194 120.500 -0.208 0.000 2.073 29 R HA -0.100 4.240 4.340 0.000 0.000 0.234 29 R C 2.373 178.638 176.300 -0.058 0.000 1.134 29 R CA 1.108 57.149 56.100 -0.098 0.000 0.952 29 R CB -0.213 30.078 30.300 -0.015 0.000 0.850 29 R HN 0.222 nan 8.270 nan 0.000 0.433 30 E N 0.839 120.982 120.200 -0.095 0.000 2.110 30 E HA -0.224 4.126 4.350 0.000 0.000 0.193 30 E C 2.127 178.651 176.600 -0.126 0.000 0.988 30 E CA 0.956 57.310 56.400 -0.075 0.000 0.804 30 E CB 0.059 29.733 29.700 -0.044 0.000 0.745 30 E HN 0.183 nan 8.360 nan 0.000 0.458 31 R N -0.338 119.979 120.500 -0.304 0.000 2.073 31 R HA -0.163 4.177 4.340 0.000 0.000 0.234 31 R C 2.201 178.475 176.300 -0.044 0.000 1.134 31 R CA 1.778 57.704 56.100 -0.290 0.000 0.952 31 R CB -0.276 29.695 30.300 -0.548 0.000 0.850 31 R HN 0.396 nan 8.270 nan 0.000 0.433 32 H N -1.189 117.816 119.070 -0.108 0.000 2.387 32 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 32 H C 1.865 177.271 175.328 0.131 0.000 1.090 32 H CA 1.504 57.595 56.048 0.071 0.000 1.332 32 H CB 0.174 30.037 29.762 0.168 0.000 1.386 32 H HN 0.307 nan 8.280 nan 0.000 0.516 33 T N 0.840 115.495 114.554 0.169 0.000 2.684 33 T HA -0.165 4.185 4.350 0.000 0.000 0.267 33 T C 2.030 176.767 174.700 0.061 0.000 1.036 33 T CA 1.066 63.221 62.100 0.093 0.000 1.148 33 T CB -0.102 68.793 68.868 0.046 0.000 0.863 33 T HN 0.322 nan 8.240 nan 0.000 0.436 34 Q N 0.454 120.269 119.800 0.025 0.000 2.050 34 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 34 Q C 2.442 178.441 176.000 -0.001 0.000 0.980 34 Q CA 0.985 56.786 55.803 -0.003 0.000 0.840 34 Q CB -0.906 27.813 28.738 -0.033 0.000 0.898 34 Q HN 0.369 nan 8.270 nan 0.000 0.424 35 L N 0.391 121.606 121.223 -0.013 0.000 2.012 35 L HA -0.189 4.151 4.340 0.000 0.000 0.210 35 L C 2.207 179.147 176.870 0.118 0.000 1.073 35 L CA 1.293 56.090 54.840 -0.072 0.000 0.748 35 L CB -0.675 41.166 42.059 -0.364 0.000 0.891 35 L HN 0.203 nan 8.230 nan 0.000 0.431 36 L N -0.602 120.796 121.223 0.292 0.000 2.093 36 L HA -0.167 4.173 4.340 0.000 0.000 0.208 36 L C 2.713 179.606 176.870 0.039 0.000 1.085 36 L CA 1.685 56.654 54.840 0.215 0.000 0.755 36 L CB -0.663 41.443 42.059 0.078 0.000 0.904 36 L HN 0.292 nan 8.230 nan 0.000 0.435 37 R N -0.624 119.886 120.500 0.016 0.000 2.083 37 R HA -0.171 4.169 4.340 0.000 0.000 0.237 37 R C 2.249 178.525 176.300 -0.039 0.000 1.137 37 R CA 1.966 58.049 56.100 -0.028 0.000 0.951 37 R CB -0.416 29.871 30.300 -0.023 0.000 0.851 37 R HN 0.430 nan 8.270 nan 0.000 0.434 38 L N 0.248 121.457 121.223 -0.023 0.000 2.046 38 L HA -0.146 4.194 4.340 0.000 0.000 0.208 38 L C 2.496 179.340 176.870 -0.043 0.000 1.077 38 L CA 1.426 56.242 54.840 -0.038 0.000 0.747 38 L CB -0.338 41.706 42.059 -0.025 0.000 0.896 38 L HN 0.229 nan 8.230 nan 0.000 0.432 39 S N -0.053 115.647 115.700 0.000 0.000 2.402 39 S HA -0.051 4.419 4.470 0.000 0.000 0.229 39 S C 1.781 176.354 174.600 -0.045 0.000 1.021 39 S CA 1.014 59.222 58.200 0.013 0.000 0.974 39 S CB -0.116 63.147 63.200 0.104 0.000 0.800 39 S HN 0.332 nan 8.310 nan 0.000 0.484 40 L N 1.167 122.342 121.223 -0.080 0.000 2.592 40 L HA 0.171 4.511 4.340 0.000 0.000 0.227 40 L C 1.845 178.647 176.870 -0.114 0.000 1.127 40 L CA 0.020 54.787 54.840 -0.122 0.000 0.884 40 L CB -0.340 41.602 42.059 -0.196 0.000 1.065 40 L HN 0.206 nan 8.230 nan 0.000 0.457 41 S N -0.264 115.363 115.700 -0.121 0.000 2.402 41 S HA -0.167 4.303 4.470 0.000 0.000 0.233 41 S C 1.792 176.316 174.600 -0.126 0.000 1.030 41 S CA 1.478 59.602 58.200 -0.126 0.000 1.003 41 S CB -0.050 63.058 63.200 -0.153 0.000 0.813 41 S HN 0.347 nan 8.310 nan 0.000 0.477 42 S N 0.270 115.884 115.700 -0.143 0.000 2.582 42 S HA 0.517 4.987 4.470 0.000 0.000 0.234 42 S C 0.815 175.385 174.600 -0.050 0.000 0.961 42 S CA 0.184 58.327 58.200 -0.095 0.000 0.953 42 S CB 0.213 63.350 63.200 -0.106 0.000 0.800 42 S HN 0.773 nan 8.310 nan 0.000 0.471 43 G N 1.721 110.485 108.800 -0.059 0.000 2.568 43 G HA2 0.031 3.991 3.960 0.000 0.000 0.222 43 G HA3 0.031 3.991 3.960 0.000 0.000 0.222 43 G C -0.070 174.811 174.900 -0.033 0.000 1.321 43 G CA -0.668 44.406 45.100 -0.043 0.000 0.893 43 G HN 0.812 nan 8.290 nan 0.000 0.569 44 A N -0.946 121.866 122.820 -0.013 0.000 2.483 44 A HA 0.561 4.881 4.320 0.000 0.000 0.238 44 A C 0.666 178.254 177.584 0.007 0.000 1.070 44 A CA 0.751 52.790 52.037 0.003 0.000 0.770 44 A CB 0.524 19.524 19.000 0.001 0.000 1.008 44 A HN 1.852 nan 8.150 nan 0.000 0.497 45 V N 2.565 122.487 119.914 0.013 0.000 2.539 45 V HA 0.209 4.329 4.120 0.000 0.000 0.292 45 V C 1.187 177.293 176.094 0.021 0.000 1.045 45 V CA 0.210 62.527 62.300 0.028 0.000 0.945 45 V CB 1.656 33.503 31.823 0.040 0.000 0.993 45 V HN 1.081 nan 8.190 nan 0.000 0.464 46 S N 2.778 118.499 115.700 0.035 0.000 2.377 46 S HA 0.010 4.480 4.470 0.000 0.000 0.223 46 S C 0.798 175.426 174.600 0.047 0.000 1.030 46 S CA 0.905 59.120 58.200 0.026 0.000 0.970 46 S CB -0.115 63.097 63.200 0.021 0.000 0.830 46 S HN 0.800 nan 8.310 nan 0.000 0.473 47 N N 0.336 119.091 118.700 0.092 0.000 2.793 47 N HA 0.348 5.088 4.740 0.000 0.000 0.251 47 N C -0.767 174.922 175.510 0.299 0.000 1.308 47 N CA -0.036 53.112 53.050 0.164 0.000 0.781 47 N CB 0.836 39.378 38.487 0.092 0.000 1.439 47 N HN 0.177 nan 8.380 nan 0.000 0.562 48 G N 0.984 109.906 108.800 0.203 0.000 2.410 48 G HA2 0.610 4.570 3.960 0.000 0.000 0.330 48 G HA3 0.610 4.570 3.960 0.000 0.000 0.330 48 G C -1.234 173.612 174.900 -0.089 0.000 1.142 48 G CA -0.378 44.782 45.100 0.101 0.000 0.902 48 G HN 0.424 nan 8.290 nan 0.000 0.491 49 L N 0.321 121.353 121.223 -0.318 0.000 2.381 49 L HA 0.594 4.934 4.340 0.000 0.000 0.274 49 L C -0.346 176.327 176.870 -0.327 0.000 0.988 49 L CA -0.729 53.745 54.840 -0.609 0.000 0.824 49 L CB 2.047 43.387 42.059 -1.198 0.000 1.263 49 L HN 0.586 nan 8.230 nan 0.000 0.410 50 E N 5.203 125.225 120.200 -0.297 0.000 2.158 50 E HA 0.435 4.785 4.350 0.000 0.000 0.271 50 E C -1.343 175.125 176.600 -0.220 0.000 0.911 50 E CA -0.600 55.684 56.400 -0.194 0.000 0.767 50 E CB 1.277 30.900 29.700 -0.129 0.000 1.120 50 E HN 0.678 nan 8.360 nan 0.000 0.405 51 I N 3.949 124.411 120.570 -0.180 0.000 2.330 51 I HA 0.373 4.543 4.170 0.000 0.000 0.286 51 I C 0.146 176.174 176.117 -0.149 0.000 1.025 51 I CA -0.131 61.065 61.300 -0.173 0.000 1.197 51 I CB 1.482 39.399 38.000 -0.138 0.000 1.358 51 I HN 0.788 nan 8.210 nan 0.000 0.467 52 G N 4.431 113.148 108.800 -0.139 0.000 3.405 52 G HA2 -0.181 3.779 3.960 0.000 0.000 0.676 52 G HA3 -0.181 3.779 3.960 0.000 0.000 0.676 52 G C 0.099 174.927 174.900 -0.120 0.000 1.039 52 G CA -0.282 44.732 45.100 -0.144 0.000 0.855 52 G HN 0.941 nan 8.290 nan 0.000 0.443 53 C N 2.053 121.319 119.300 -0.057 0.000 3.228 53 C HA 0.812 5.272 4.460 0.000 0.000 0.290 53 C C 2.315 177.326 174.990 0.035 0.000 1.301 53 C CA 0.873 59.906 59.018 0.025 0.000 1.703 53 C CB -0.810 27.025 27.740 0.157 0.000 2.141 53 C HN 2.739 nan 8.230 nan 0.000 0.656 54 A N 1.985 124.785 122.820 -0.032 0.000 5.395 54 A HA -0.154 4.166 4.320 0.000 0.000 0.332 54 A C 1.792 179.457 177.584 0.135 0.000 1.754 54 A CA 2.338 54.416 52.037 0.069 0.000 0.716 54 A CB -2.087 16.945 19.000 0.054 0.000 1.411 54 A HN 2.053 nan 8.150 nan 0.000 0.398 55 A N -0.618 122.303 122.820 0.168 0.000 2.278 55 A HA 0.535 4.855 4.320 0.000 0.000 0.212 55 A C 2.179 179.837 177.584 0.123 0.000 1.213 55 A CA 1.455 53.567 52.037 0.125 0.000 0.840 55 A CB -1.147 17.926 19.000 0.121 0.000 0.866 55 A HN 2.917 nan 8.150 nan 0.000 0.489 56 G N -2.056 106.836 108.800 0.152 0.000 2.159 56 G HA2 -0.061 3.899 3.960 0.000 0.000 0.227 56 G HA3 -0.061 3.899 3.960 0.000 0.000 0.227 56 G C 1.165 176.157 174.900 0.153 0.000 0.986 56 G CA 0.815 46.019 45.100 0.174 0.000 0.651 56 G HN 1.304 nan 8.290 nan 0.000 0.523 57 A N -0.254 122.675 122.820 0.182 0.000 1.883 57 A HA 0.216 4.536 4.320 0.000 0.000 0.217 57 A C 1.974 179.647 177.584 0.148 0.000 1.186 57 A CA 2.293 54.457 52.037 0.212 0.000 0.624 57 A CB -0.416 18.777 19.000 0.321 0.000 0.822 57 A HN 1.163 nan 8.150 nan 0.000 0.444 58 F N 1.110 121.014 119.950 -0.077 0.000 2.270 58 F HA -0.044 4.483 4.527 0.000 0.000 0.295 58 F C 2.496 178.203 175.800 -0.155 0.000 1.087 58 F CA 1.887 59.693 58.000 -0.324 0.000 1.365 58 F CB -0.461 38.177 39.000 -0.604 0.000 1.056 58 F HN 0.224 nan 8.300 nan 0.000 0.506 59 T N -0.291 114.252 114.554 -0.019 0.000 2.665 59 T HA -0.328 4.022 4.350 0.000 0.000 0.268 59 T C 1.796 176.410 174.700 -0.143 0.000 1.035 59 T CA 1.908 63.966 62.100 -0.071 0.000 1.151 59 T CB -0.536 68.371 68.868 0.066 0.000 0.862 59 T HN 0.454 nan 8.240 nan 0.000 0.438 60 E N 0.987 121.157 120.200 -0.050 0.000 2.153 60 E HA -0.158 4.192 4.350 0.000 0.000 0.194 60 E C 2.042 178.589 176.600 -0.088 0.000 0.988 60 E CA 1.040 57.447 56.400 0.011 0.000 0.811 60 E CB 0.021 29.769 29.700 0.080 0.000 0.746 60 E HN 0.462 nan 8.360 nan 0.000 0.466 61 K N -0.264 119.985 120.400 -0.250 0.000 2.186 61 K HA -0.051 4.269 4.320 0.000 0.000 0.202 61 K C 2.033 178.428 176.600 -0.341 0.000 1.052 61 K CA 0.524 56.634 56.287 -0.296 0.000 0.965 61 K CB 0.050 32.291 32.500 -0.433 0.000 0.746 61 K HN 0.111 nan 8.250 nan 0.000 0.457 62 L N 0.956 121.855 121.223 -0.540 0.000 2.131 62 L HA 0.068 4.408 4.340 0.000 0.000 0.206 62 L C 2.153 178.849 176.870 -0.290 0.000 1.087 62 L CA 1.212 55.827 54.840 -0.375 0.000 0.767 62 L CB -0.475 41.338 42.059 -0.410 0.000 0.917 62 L HN 0.080 nan 8.230 nan 0.000 0.441 63 A N 0.672 123.247 122.820 -0.407 0.000 1.892 63 A HA -0.140 4.180 4.320 0.000 0.000 0.218 63 A C -0.239 176.895 177.584 -0.751 0.000 1.188 63 A CA 2.082 53.780 52.037 -0.566 0.000 0.631 63 A CB -2.153 16.371 19.000 -0.794 0.000 0.822 63 A HN 0.445 nan 8.150 nan 0.000 0.447 64 P HA -0.085 nan 4.420 nan 0.000 0.234 64 P C 0.420 177.191 177.300 -0.882 0.000 1.167 64 P CA 1.046 63.434 63.100 -1.186 0.000 0.763 64 P CB -0.155 30.985 31.700 -0.933 0.000 0.835 65 H N -2.836 116.054 119.070 -0.300 0.000 2.652 65 H HA 0.264 4.820 4.556 0.000 0.000 0.274 65 H C -0.029 175.204 175.328 -0.158 0.000 1.021 65 H CA -0.217 55.714 56.048 -0.194 0.000 1.187 65 H CB 0.013 29.681 29.762 -0.157 0.000 1.505 65 H HN 0.126 nan 8.280 nan 0.000 0.530 66 C N 1.430 120.661 119.300 -0.115 0.000 2.345 66 C HA 0.212 4.672 4.460 0.000 0.000 0.323 66 C C 1.982 176.889 174.990 -0.139 0.000 1.276 66 C CA -0.999 57.982 59.018 -0.061 0.000 1.543 66 C CB 2.638 30.370 27.740 -0.013 0.000 2.211 66 C HN 0.443 nan 8.230 nan 0.000 0.493 67 K N 1.572 121.908 120.400 -0.106 0.000 2.057 67 K HA -0.008 4.312 4.320 0.000 0.000 0.207 67 K C 0.500 177.066 176.600 -0.057 0.000 1.049 67 K CA 1.368 57.567 56.287 -0.146 0.000 0.931 67 K CB 0.196 32.656 32.500 -0.067 0.000 0.714 67 K HN 0.658 nan 8.250 nan 0.000 0.440 68 R N 0.134 120.673 120.500 0.065 0.000 2.686 68 R HA 0.398 4.738 4.340 0.000 0.000 0.283 68 R C -1.719 174.654 176.300 0.122 0.000 0.978 68 R CA -0.960 55.230 56.100 0.150 0.000 0.897 68 R CB 1.842 32.203 30.300 0.101 0.000 1.192 68 R HN -0.003 nan 8.270 nan 0.000 0.457 69 L N 0.925 122.173 121.223 0.041 0.000 2.410 69 L HA 0.503 4.843 4.340 0.000 0.000 0.270 69 L C -1.069 175.682 176.870 -0.199 0.000 0.983 69 L CA 0.029 54.802 54.840 -0.111 0.000 0.822 69 L CB 2.481 44.389 42.059 -0.253 0.000 1.285 69 L HN 0.564 nan 8.230 nan 0.000 0.409 70 T N 3.955 118.395 114.554 -0.190 0.000 2.855 70 T HA 0.763 5.113 4.350 0.000 0.000 0.281 70 T C -0.949 173.503 174.700 -0.413 0.000 1.007 70 T CA -0.452 61.494 62.100 -0.256 0.000 1.009 70 T CB 1.689 70.541 68.868 -0.026 0.000 0.983 70 T HN 0.365 nan 8.240 nan 0.000 0.455 71 V N 4.423 124.046 119.914 -0.484 0.000 2.577 71 V HA 0.597 4.718 4.120 0.000 0.000 0.303 71 V C -0.285 175.662 176.094 -0.245 0.000 1.042 71 V CA -0.984 61.062 62.300 -0.422 0.000 0.872 71 V CB 1.406 32.837 31.823 -0.654 0.000 0.998 71 V HN 0.882 nan 8.190 nan 0.000 0.423 72 I N 0.462 120.865 120.570 -0.277 0.000 2.693 72 I HA 0.891 5.061 4.170 0.000 0.000 0.303 72 I C -1.033 174.999 176.117 -0.140 0.000 1.025 72 I CA -0.214 60.919 61.300 -0.277 0.000 1.086 72 I CB 2.385 40.020 38.000 -0.608 0.000 1.268 72 I HN 0.568 nan 8.210 nan 0.000 0.440 73 D N 3.220 123.571 120.400 -0.082 0.000 2.836 73 D HA 0.089 4.729 4.640 0.000 0.000 0.215 73 D C -0.171 176.108 176.300 -0.036 0.000 1.255 73 D CA -0.476 53.492 54.000 -0.054 0.000 0.822 73 D CB 3.490 44.285 40.800 -0.007 0.000 1.656 73 D HN 0.505 nan 8.370 nan 0.000 0.511 74 V N 3.184 123.074 119.914 -0.040 0.000 2.913 74 V HA -0.004 4.116 4.120 0.000 0.000 0.260 74 V C 0.587 176.688 176.094 0.011 0.000 1.098 74 V CA 1.156 63.453 62.300 -0.004 0.000 1.121 74 V CB -0.180 31.641 31.823 -0.003 0.000 0.714 74 V HN 0.473 nan 8.190 nan 0.000 0.487 75 M N 0.651 120.236 119.600 -0.025 0.000 2.061 75 M HA 0.351 4.831 4.480 0.000 0.000 0.346 75 M C -1.609 174.682 176.300 -0.015 0.000 1.112 75 M CA -2.662 52.615 55.300 -0.037 0.000 1.021 75 M CB 0.465 33.005 32.600 -0.100 0.000 1.530 75 M HN -0.067 nan 8.290 nan 0.000 0.437 76 P HA -0.182 nan 4.420 nan 0.000 0.217 76 P C 1.417 178.694 177.300 -0.038 0.000 1.151 76 P CA 1.376 64.472 63.100 -0.006 0.000 0.849 76 P CB 0.105 31.815 31.700 0.017 0.000 0.787 77 R N 0.065 120.542 120.500 -0.038 0.000 2.127 77 R HA -0.106 4.234 4.340 0.000 0.000 0.238 77 R C 2.004 178.275 176.300 -0.049 0.000 1.134 77 R CA 1.752 57.822 56.100 -0.049 0.000 0.975 77 R CB -1.272 28.996 30.300 -0.052 0.000 0.865 77 R HN 0.102 nan 8.270 nan 0.000 0.447 78 A N 0.560 123.361 122.820 -0.032 0.000 1.873 78 A HA -0.068 4.252 4.320 0.000 0.000 0.215 78 A C 1.955 179.506 177.584 -0.055 0.000 1.186 78 A CA 1.337 53.370 52.037 -0.006 0.000 0.616 78 A CB -0.417 18.594 19.000 0.019 0.000 0.823 78 A HN 0.262 nan 8.150 nan 0.000 0.442 79 I N 0.361 120.880 120.570 -0.085 0.000 2.163 79 I HA -0.216 3.954 4.170 0.000 0.000 0.243 79 I C 2.668 178.528 176.117 -0.429 0.000 1.085 79 I CA 1.576 62.728 61.300 -0.247 0.000 1.347 79 I CB -2.120 35.788 38.000 -0.153 0.000 1.044 79 I HN 0.339 nan 8.210 nan 0.000 0.408 80 G N 0.769 109.417 108.800 -0.254 0.000 2.421 80 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 80 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 80 G C 1.915 176.686 174.900 -0.215 0.000 1.171 80 G CA 0.413 45.373 45.100 -0.233 0.000 0.775 80 G HN 0.310 nan 8.290 nan 0.000 0.543 81 R N 0.425 120.839 120.500 -0.143 0.000 2.081 81 R HA 0.022 4.362 4.340 0.000 0.000 0.235 81 R C 3.016 179.260 176.300 -0.094 0.000 1.131 81 R CA 1.191 57.239 56.100 -0.087 0.000 0.960 81 R CB -0.365 29.918 30.300 -0.028 0.000 0.856 81 R HN 0.365 nan 8.270 nan 0.000 0.436 82 A N 1.009 123.750 122.820 -0.132 0.000 1.897 82 A HA -0.163 4.157 4.320 0.000 0.000 0.215 82 A C 2.506 180.005 177.584 -0.142 0.000 1.181 82 A CA 1.446 53.460 52.037 -0.039 0.000 0.620 82 A CB -0.802 18.284 19.000 0.145 0.000 0.821 82 A HN 0.678 nan 8.150 nan 0.000 0.443 83 C N -1.313 117.606 119.300 -0.635 0.000 2.448 83 C HA 0.063 4.523 4.460 0.000 0.000 0.280 83 C C 2.545 177.439 174.990 -0.161 0.000 1.398 83 C CA 1.170 59.867 59.018 -0.535 0.000 1.774 83 C CB -1.309 25.777 27.740 -1.090 0.000 1.888 83 C HN 0.618 nan 8.230 nan 0.000 0.519 84 Q N 1.654 121.363 119.800 -0.153 0.000 2.083 84 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 84 Q C 2.541 178.535 176.000 -0.010 0.000 0.969 84 Q CA 1.952 57.714 55.803 -0.068 0.000 0.838 84 Q CB -0.583 28.113 28.738 -0.070 0.000 0.900 84 Q HN 0.745 nan 8.270 nan 0.000 0.436 85 R N -0.424 120.086 120.500 0.016 0.000 2.091 85 R HA -0.091 4.249 4.340 0.000 0.000 0.238 85 R C 1.171 177.536 176.300 0.108 0.000 1.136 85 R CA 1.887 58.024 56.100 0.062 0.000 0.959 85 R CB -0.323 30.028 30.300 0.084 0.000 0.856 85 R HN 0.429 nan 8.270 nan 0.000 0.437 86 T N -1.506 113.154 114.554 0.178 0.000 3.251 86 T HA 0.134 4.484 4.350 0.000 0.000 0.259 86 T C 1.010 175.833 174.700 0.206 0.000 0.998 86 T CA -0.162 62.105 62.100 0.278 0.000 0.905 86 T CB 0.287 69.403 68.868 0.414 0.000 1.067 86 T HN 0.421 nan 8.240 nan 0.000 0.569 87 K N 2.282 122.728 120.400 0.077 0.000 2.280 87 K HA -0.166 4.154 4.320 0.000 0.000 0.202 87 K C 2.182 178.754 176.600 -0.048 0.000 1.047 87 K CA 0.895 57.201 56.287 0.032 0.000 0.942 87 K CB -0.357 32.139 32.500 -0.007 0.000 0.739 87 K HN 0.533 nan 8.250 nan 0.000 0.457 88 R N 0.081 120.459 120.500 -0.203 0.000 2.237 88 R HA -0.042 4.298 4.340 0.000 0.000 0.219 88 R C -0.175 175.879 176.300 -0.410 0.000 1.080 88 R CA 0.348 56.213 56.100 -0.392 0.000 0.995 88 R CB -0.354 29.566 30.300 -0.633 0.000 0.875 88 R HN 0.187 nan 8.270 nan 0.000 0.462 89 W N 1.547 122.870 121.300 0.039 0.000 2.365 89 W HA 0.220 4.880 4.660 0.000 0.000 0.316 89 W C 0.928 177.471 176.519 0.040 0.000 1.164 89 W CA -0.771 56.604 57.345 0.050 0.000 1.204 89 W CB 1.577 30.993 29.460 -0.074 0.000 1.213 89 W HN 0.021 nan 8.180 nan 0.000 0.539 90 S N 0.004 115.922 115.700 0.363 0.000 2.540 90 S HA -0.099 4.371 4.470 0.000 0.000 0.218 90 S C 0.905 175.638 174.600 0.221 0.000 0.977 90 S CA 0.023 58.360 58.200 0.228 0.000 0.918 90 S CB -0.428 62.881 63.200 0.182 0.000 0.806 90 S HN 0.679 nan 8.310 nan 0.000 0.496 91 H N 0.579 119.736 119.070 0.145 0.000 2.505 91 H HA 0.495 5.051 4.556 -0.000 0.000 0.286 91 H C -0.044 175.282 175.328 -0.003 0.000 1.072 91 H CA -0.700 55.384 56.048 0.060 0.000 1.141 91 H CB -0.295 29.484 29.762 0.027 0.000 1.550 91 H HN 0.387 nan 8.280 nan 0.000 0.547 92 I N 1.420 121.850 120.570 -0.234 0.000 2.377 92 I HA 0.258 4.428 4.170 0.000 0.000 0.293 92 I C -0.091 175.872 176.117 -0.256 0.000 0.987 92 I CA -0.635 60.446 61.300 -0.365 0.000 1.185 92 I CB 1.929 39.657 38.000 -0.454 0.000 1.341 92 I HN 0.007 nan 8.210 nan 0.000 0.455 93 S N 4.244 119.728 115.700 -0.361 0.000 2.537 93 S HA 0.648 5.118 4.470 0.000 0.000 0.301 93 S C -1.421 172.942 174.600 -0.397 0.000 1.092 93 S CA -0.517 57.577 58.200 -0.176 0.000 1.048 93 S CB 1.247 64.428 63.200 -0.031 0.000 1.053 93 S HN 0.415 nan 8.310 nan 0.000 0.501 94 W N 0.701 122.001 121.300 0.000 0.000 2.950 94 W HA 0.769 5.429 4.660 0.000 0.000 0.340 94 W C -0.537 175.971 176.519 -0.018 0.000 1.139 94 W CA -0.800 56.527 57.345 -0.030 0.000 1.188 94 W CB 1.393 30.834 29.460 -0.030 0.000 1.426 94 W HN 0.701 nan 8.180 nan 0.000 0.531 95 A N 1.113 124.037 122.820 0.174 0.000 2.459 95 A HA 0.807 5.127 4.320 0.000 0.000 0.296 95 A C -1.164 176.449 177.584 0.048 0.000 1.039 95 A CA -0.824 51.271 52.037 0.097 0.000 0.698 95 A CB 0.961 20.002 19.000 0.068 0.000 1.261 95 A HN 1.030 nan 8.150 nan 0.000 0.405 96 A N 2.557 125.415 122.820 0.063 0.000 2.807 96 A HA 0.648 4.968 4.320 0.000 0.000 0.307 96 A C 0.155 177.765 177.584 0.044 0.000 1.532 96 A CA 0.180 52.242 52.037 0.042 0.000 1.215 96 A CB -0.691 18.335 19.000 0.043 0.000 1.127 96 A HN 0.911 nan 8.150 nan 0.000 0.543 97 T N 0.531 115.093 114.554 0.014 0.000 2.894 97 T HA 0.264 4.614 4.350 0.000 0.000 0.309 97 T C -1.126 173.581 174.700 0.012 0.000 1.208 97 T CA -0.716 61.410 62.100 0.043 0.000 1.016 97 T CB 1.568 70.503 68.868 0.111 0.000 1.192 97 T HN 0.560 nan 8.240 nan 0.000 0.491 98 D N 0.799 121.228 120.400 0.050 0.000 2.382 98 D HA 0.102 4.742 4.640 0.000 0.000 0.245 98 D C 1.064 177.401 176.300 0.063 0.000 1.120 98 D CA -0.524 53.502 54.000 0.044 0.000 0.890 98 D CB 1.061 41.898 40.800 0.063 0.000 1.201 98 D HN 0.397 nan 8.370 nan 0.000 0.433 99 I N 4.198 124.790 120.570 0.036 0.000 2.335 99 I HA -0.217 3.953 4.170 0.000 0.000 0.251 99 I C 1.943 178.130 176.117 0.116 0.000 1.129 99 I CA 1.239 62.582 61.300 0.072 0.000 1.402 99 I CB -0.112 37.904 38.000 0.026 0.000 1.069 99 I HN 0.536 nan 8.210 nan 0.000 0.424 100 L N -0.498 120.776 121.223 0.084 0.000 2.191 100 L HA -0.196 4.144 4.340 0.000 0.000 0.212 100 L C 2.137 179.060 176.870 0.089 0.000 1.103 100 L CA 1.245 56.131 54.840 0.076 0.000 0.769 100 L CB -0.478 41.618 42.059 0.062 0.000 0.908 100 L HN 0.386 nan 8.230 nan 0.000 0.438 101 Q N -1.433 118.437 119.800 0.116 0.000 2.281 101 Q HA 0.077 4.417 4.340 0.000 0.000 0.215 101 Q C -0.076 176.026 176.000 0.171 0.000 0.867 101 Q CA -0.307 55.566 55.803 0.116 0.000 0.940 101 Q CB 0.687 29.486 28.738 0.102 0.000 1.111 101 Q HN 0.184 nan 8.270 nan 0.000 0.513 102 F N 2.830 122.798 119.950 0.030 0.000 2.506 102 F HA 0.096 4.623 4.527 -0.000 0.000 0.371 102 F C -0.054 175.771 175.800 0.042 0.000 1.078 102 F CA -0.630 57.392 58.000 0.037 0.000 1.195 102 F CB 0.550 39.570 39.000 0.032 0.000 1.099 102 F HN -0.214 nan 8.300 nan 0.000 0.548 103 S N 3.842 119.325 115.700 -0.361 0.000 2.647 103 S HA 0.798 5.269 4.470 0.000 0.000 0.300 103 S C -0.717 173.560 174.600 -0.537 0.000 1.129 103 S CA -0.642 57.332 58.200 -0.376 0.000 1.029 103 S CB 1.333 64.442 63.200 -0.152 0.000 1.007 103 S HN 0.602 nan 8.310 nan 0.000 0.484 104 T N 0.931 115.155 114.554 -0.550 0.000 2.916 104 T HA 0.761 5.111 4.350 0.000 0.000 0.292 104 T C 1.015 175.594 174.700 -0.200 0.000 1.055 104 T CA -0.551 61.335 62.100 -0.356 0.000 1.009 104 T CB 1.622 70.301 68.868 -0.315 0.000 1.118 104 T HN 0.766 nan 8.240 nan 0.000 0.497 105 A N 0.050 122.782 122.820 -0.146 0.000 2.123 105 A HA 0.152 4.472 4.320 0.000 0.000 0.214 105 A C 0.963 178.450 177.584 -0.162 0.000 1.152 105 A CA 0.255 52.218 52.037 -0.123 0.000 0.728 105 A CB -0.367 18.578 19.000 -0.092 0.000 0.814 105 A HN 0.760 nan 8.150 nan 0.000 0.464 106 E N 0.216 120.291 120.200 -0.208 0.000 2.568 106 E HA 0.092 4.442 4.350 0.000 0.000 0.262 106 E C -0.836 175.438 176.600 -0.543 0.000 0.961 106 E CA 0.647 56.800 56.400 -0.412 0.000 0.945 106 E CB 0.390 29.766 29.700 -0.540 0.000 0.924 106 E HN 0.409 nan 8.360 nan 0.000 0.467 107 L N 3.797 124.681 121.223 -0.566 0.000 2.329 107 L HA 0.440 4.780 4.340 0.000 0.000 0.279 107 L C -0.448 176.063 176.870 -0.597 0.000 1.014 107 L CA -0.745 53.828 54.840 -0.444 0.000 0.814 107 L CB 0.755 42.699 42.059 -0.193 0.000 1.257 107 L HN 0.327 nan 8.230 nan 0.000 0.424 108 F N 0.690 120.654 119.950 0.023 0.000 2.458 108 F HA 0.245 4.772 4.527 -0.000 0.000 0.336 108 F C 1.064 176.882 175.800 0.031 0.000 1.114 108 F CA -0.927 57.091 58.000 0.030 0.000 0.987 108 F CB 1.234 40.259 39.000 0.042 0.000 1.130 108 F HN 0.538 nan 8.300 nan 0.000 0.458 109 D N 1.298 121.813 120.400 0.192 0.000 2.355 109 D HA 0.021 4.661 4.640 0.000 0.000 0.218 109 D C 0.003 176.409 176.300 0.176 0.000 1.004 109 D CA 0.620 54.707 54.000 0.144 0.000 0.880 109 D CB 0.465 41.327 40.800 0.104 0.000 0.911 109 D HN 0.293 nan 8.370 nan 0.000 0.528 110 L N 0.393 121.728 121.223 0.187 0.000 2.470 110 L HA 0.477 4.817 4.340 0.000 0.000 0.268 110 L C -1.722 175.211 176.870 0.105 0.000 0.964 110 L CA -0.809 54.120 54.840 0.148 0.000 0.839 110 L CB 2.215 44.337 42.059 0.106 0.000 1.276 110 L HN -0.123 nan 8.230 nan 0.000 0.403 111 I N 5.491 126.112 120.570 0.085 0.000 2.418 111 I HA 0.496 4.666 4.170 0.000 0.000 0.287 111 I C -0.828 175.299 176.117 0.017 0.000 1.008 111 I CA -0.949 60.354 61.300 0.006 0.000 1.104 111 I CB 2.021 40.034 38.000 0.022 0.000 1.264 111 I HN 0.236 nan 8.210 nan 0.000 0.438 112 V N 6.979 126.874 119.914 -0.032 0.000 2.398 112 V HA 0.389 4.509 4.120 0.000 0.000 0.286 112 V C -0.224 175.820 176.094 -0.083 0.000 1.026 112 V CA -0.681 61.589 62.300 -0.049 0.000 0.868 112 V CB 2.130 33.919 31.823 -0.056 0.000 0.982 112 V HN 0.496 nan 8.190 nan 0.000 0.443 113 V N 5.077 124.957 119.914 -0.057 0.000 2.516 113 V HA 0.831 4.951 4.120 0.000 0.000 0.271 113 V C -0.132 175.906 176.094 -0.093 0.000 0.992 113 V CA 0.002 62.281 62.300 -0.035 0.000 0.857 113 V CB 1.128 32.992 31.823 0.070 0.000 1.047 113 V HN 1.052 nan 8.190 nan 0.000 0.455 114 A N 4.621 127.313 122.820 -0.214 0.000 2.319 114 A HA 0.847 5.167 4.320 0.000 0.000 0.310 114 A C 0.361 177.786 177.584 -0.266 0.000 1.152 114 A CA -0.249 51.606 52.037 -0.302 0.000 0.783 114 A CB 0.865 19.642 19.000 -0.371 0.000 1.184 114 A HN 1.062 nan 8.150 nan 0.000 0.474 115 E N 0.921 120.971 120.200 -0.251 0.000 2.513 115 E HA -0.177 4.173 4.350 0.000 0.000 0.257 115 E C 0.356 176.653 176.600 -0.504 0.000 1.098 115 E CA 1.218 57.487 56.400 -0.217 0.000 0.752 115 E CB -2.061 27.597 29.700 -0.069 0.000 1.324 115 E HN 1.166 nan 8.360 nan 0.000 0.403 116 V N -1.247 118.370 119.914 -0.494 0.000 3.159 116 V HA 0.110 4.230 4.120 0.000 0.000 0.234 116 V C 1.741 177.634 176.094 -0.336 0.000 1.313 116 V CA 0.626 62.730 62.300 -0.327 0.000 1.271 116 V CB 0.191 31.913 31.823 -0.168 0.000 1.053 116 V HN 0.320 nan 8.190 nan 0.000 0.476 117 L N 0.754 121.839 121.223 -0.231 0.000 2.275 117 L HA -0.113 4.227 4.340 0.000 0.000 0.215 117 L C 2.465 179.288 176.870 -0.078 0.000 1.119 117 L CA 2.072 56.872 54.840 -0.067 0.000 0.790 117 L CB -0.734 41.368 42.059 0.072 0.000 0.919 117 L HN 0.751 nan 8.230 nan 0.000 0.443 118 Y N -3.478 116.754 120.300 -0.113 0.000 2.616 118 Y HA -0.110 4.440 4.550 -0.000 0.000 0.296 118 Y C 1.844 177.458 175.900 -0.477 0.000 1.154 118 Y CA 0.012 57.964 58.100 -0.248 0.000 1.325 118 Y CB -1.318 36.985 38.460 -0.263 0.000 1.007 118 Y HN 0.011 nan 8.280 nan 0.000 0.542 119 Y N 1.010 121.162 120.300 -0.245 0.000 2.571 119 Y HA 0.115 4.665 4.550 0.000 0.000 0.294 119 Y C 1.001 176.905 175.900 0.008 0.000 1.141 119 Y CA -0.489 57.530 58.100 -0.135 0.000 1.308 119 Y CB -0.383 38.006 38.460 -0.118 0.000 1.002 119 Y HN 0.116 nan 8.280 nan 0.000 0.551 120 L N 0.263 121.558 121.223 0.121 0.000 2.464 120 L HA 0.017 4.357 4.340 0.000 0.000 0.264 120 L C 1.445 178.398 176.870 0.139 0.000 1.199 120 L CA 0.094 55.006 54.840 0.119 0.000 0.818 120 L CB 0.669 42.775 42.059 0.079 0.000 1.102 120 L HN 0.163 nan 8.230 nan 0.000 0.473 121 E N 0.171 120.447 120.200 0.126 0.000 2.158 121 E HA -0.098 4.252 4.350 0.000 0.000 0.191 121 E C -0.602 176.064 176.600 0.110 0.000 0.982 121 E CA 0.906 57.383 56.400 0.129 0.000 0.823 121 E CB 0.195 29.959 29.700 0.106 0.000 0.766 121 E HN 0.761 nan 8.360 nan 0.000 0.468 122 D N -2.660 117.793 120.400 0.088 0.000 2.677 122 D HA 0.112 4.752 4.640 0.000 0.000 0.298 122 D C 0.280 176.614 176.300 0.057 0.000 1.250 122 D CA -0.668 53.375 54.000 0.071 0.000 0.888 122 D CB 0.224 41.059 40.800 0.058 0.000 1.397 122 D HN -0.337 nan 8.370 nan 0.000 0.461 123 M N -0.093 119.533 119.600 0.044 0.000 2.319 123 M HA 0.021 4.502 4.480 0.000 0.000 0.265 123 M C 1.528 177.839 176.300 0.018 0.000 1.068 123 M CA 1.316 56.633 55.300 0.029 0.000 1.118 123 M CB -1.271 31.341 32.600 0.021 0.000 1.395 123 M HN 0.638 nan 8.290 nan 0.000 0.435 124 T N 0.073 114.640 114.554 0.022 0.000 2.812 124 T HA -0.134 4.216 4.350 0.000 0.000 0.264 124 T C 1.830 176.541 174.700 0.018 0.000 1.042 124 T CA 1.142 63.252 62.100 0.017 0.000 1.140 124 T CB -0.060 68.820 68.868 0.019 0.000 0.870 124 T HN 0.454 nan 8.240 nan 0.000 0.445 125 Q N 0.425 120.242 119.800 0.029 0.000 2.084 125 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 125 Q C 2.428 178.442 176.000 0.024 0.000 0.978 125 Q CA 1.262 57.085 55.803 0.032 0.000 0.844 125 Q CB -0.304 28.462 28.738 0.047 0.000 0.898 125 Q HN 0.518 nan 8.270 nan 0.000 0.426 126 M N 0.040 119.652 119.600 0.020 0.000 2.086 126 M HA -0.184 4.296 4.480 0.000 0.000 0.261 126 M C 2.190 178.478 176.300 -0.021 0.000 1.067 126 M CA 1.564 56.866 55.300 0.003 0.000 1.116 126 M CB -0.385 32.217 32.600 0.004 0.000 1.348 126 M HN 0.157 nan 8.290 nan 0.000 0.407 127 R N -0.448 120.039 120.500 -0.021 0.000 2.083 127 R HA -0.121 4.219 4.340 0.000 0.000 0.237 127 R C 2.235 178.521 176.300 -0.023 0.000 1.137 127 R CA 1.934 58.015 56.100 -0.032 0.000 0.951 127 R CB -0.920 29.366 30.300 -0.023 0.000 0.851 127 R HN 0.391 nan 8.270 nan 0.000 0.434 128 T N 1.012 115.562 114.554 -0.006 0.000 2.652 128 T HA -0.172 4.178 4.350 0.000 0.000 0.267 128 T C 1.947 176.650 174.700 0.004 0.000 1.039 128 T CA 1.615 63.716 62.100 0.002 0.000 1.153 128 T CB -0.298 68.579 68.868 0.014 0.000 0.863 128 T HN 0.420 nan 8.240 nan 0.000 0.428 129 A N 0.936 123.761 122.820 0.008 0.000 1.908 129 A HA -0.052 4.268 4.320 0.000 0.000 0.218 129 A C 2.292 179.871 177.584 -0.008 0.000 1.181 129 A CA 1.364 53.408 52.037 0.013 0.000 0.627 129 A CB -0.821 18.188 19.000 0.014 0.000 0.818 129 A HN 0.544 nan 8.150 nan 0.000 0.445 130 I N -0.074 120.472 120.570 -0.039 0.000 2.226 130 I HA -0.243 3.927 4.170 0.000 0.000 0.245 130 I C 1.789 177.872 176.117 -0.057 0.000 1.100 130 I CA 1.478 62.733 61.300 -0.076 0.000 1.374 130 I CB -0.455 37.469 38.000 -0.127 0.000 1.057 130 I HN 0.247 nan 8.210 nan 0.000 0.413 131 D N 0.548 120.925 120.400 -0.039 0.000 2.144 131 D HA -0.193 4.447 4.640 0.000 0.000 0.199 131 D C 1.881 178.176 176.300 -0.010 0.000 0.984 131 D CA 1.130 55.113 54.000 -0.028 0.000 0.834 131 D CB -0.497 40.291 40.800 -0.021 0.000 0.955 131 D HN 0.250 nan 8.370 nan 0.000 0.465 132 N N 0.271 118.975 118.700 0.006 0.000 2.084 132 N HA -0.086 4.654 4.740 0.000 0.000 0.190 132 N C 1.791 177.331 175.510 0.051 0.000 1.030 132 N CA 0.928 53.997 53.050 0.031 0.000 0.849 132 N CB -0.166 38.354 38.487 0.054 0.000 1.012 132 N HN 0.130 nan 8.380 nan 0.000 0.423 133 M N -0.551 119.073 119.600 0.040 0.000 2.086 133 M HA -0.140 4.340 4.480 0.000 0.000 0.261 133 M C 2.025 178.347 176.300 0.036 0.000 1.067 133 M CA 1.118 56.446 55.300 0.047 0.000 1.116 133 M CB -0.282 32.323 32.600 0.008 0.000 1.348 133 M HN -0.006 nan 8.290 nan 0.000 0.407 134 V N 0.748 120.660 119.914 -0.004 0.000 2.287 134 V HA -0.309 3.811 4.120 0.000 0.000 0.248 134 V C 2.374 178.473 176.094 0.009 0.000 1.053 134 V CA 2.093 64.385 62.300 -0.013 0.000 1.027 134 V CB -0.859 30.940 31.823 -0.040 0.000 0.646 134 V HN 0.497 nan 8.190 nan 0.000 0.447 135 K N -0.173 120.233 120.400 0.010 0.000 2.063 135 K HA -0.181 4.139 4.320 0.000 0.000 0.208 135 K C 1.966 178.580 176.600 0.025 0.000 1.048 135 K CA 1.872 58.164 56.287 0.008 0.000 0.928 135 K CB -0.181 32.319 32.500 0.000 0.000 0.713 135 K HN 0.400 nan 8.250 nan 0.000 0.442 136 M N 1.155 120.799 119.600 0.073 0.000 2.618 136 M HA 0.070 4.550 4.480 0.000 0.000 0.240 136 M C 0.122 176.523 176.300 0.167 0.000 1.123 136 M CA 0.170 55.553 55.300 0.138 0.000 1.060 136 M CB 0.188 32.975 32.600 0.312 0.000 1.535 136 M HN 0.099 nan 8.290 nan 0.000 0.507 137 L N 1.178 122.465 121.223 0.106 0.000 2.367 137 L HA 0.280 4.620 4.340 0.000 0.000 0.275 137 L C 0.658 177.549 176.870 0.036 0.000 1.129 137 L CA -0.766 54.129 54.840 0.091 0.000 0.839 137 L CB 0.887 42.978 42.059 0.053 0.000 1.133 137 L HN 0.144 nan 8.230 nan 0.000 0.453 138 A N 5.805 128.643 122.820 0.030 0.000 2.425 138 A HA 0.246 4.566 4.320 0.000 0.000 0.242 138 A C -1.560 176.015 177.584 -0.014 0.000 1.077 138 A CA -1.035 50.997 52.037 -0.008 0.000 0.781 138 A CB -0.139 18.858 19.000 -0.006 0.000 1.020 138 A HN 0.661 nan 8.150 nan 0.000 0.494 139 P HA -0.132 nan 4.420 nan 0.000 0.219 139 P C 1.023 178.302 177.300 -0.036 0.000 1.144 139 P CA 2.048 65.132 63.100 -0.027 0.000 0.806 139 P CB 0.217 31.902 31.700 -0.024 0.000 0.771 140 G N -2.280 106.498 108.800 -0.037 0.000 3.441 140 G HA2 0.315 4.275 3.960 0.000 0.000 0.263 140 G HA3 0.315 4.275 3.960 0.000 0.000 0.263 140 G C 0.604 175.433 174.900 -0.119 0.000 1.014 140 G CA 0.108 45.170 45.100 -0.062 0.000 0.833 140 G HN 0.356 nan 8.290 nan 0.000 0.514 141 G N -0.338 108.414 108.800 -0.081 0.000 2.562 141 G HA2 0.509 4.469 3.960 0.000 0.000 0.275 141 G HA3 0.509 4.469 3.960 0.000 0.000 0.275 141 G C -1.004 173.798 174.900 -0.162 0.000 1.196 141 G CA -0.411 44.672 45.100 -0.029 0.000 0.908 141 G HN 0.340 nan 8.290 nan 0.000 0.524 142 H N -1.477 117.640 119.070 0.078 0.000 2.573 142 H HA 0.578 5.134 4.556 0.000 0.000 0.351 142 H C -0.507 174.887 175.328 0.109 0.000 1.163 142 H CA -0.607 55.497 56.048 0.094 0.000 1.205 142 H CB 2.245 32.052 29.762 0.075 0.000 1.605 142 H HN 0.425 nan 8.280 nan 0.000 0.525 143 L N 2.293 123.678 121.223 0.270 0.000 2.356 143 L HA 0.554 4.894 4.340 0.000 0.000 0.277 143 L C -1.370 175.673 176.870 0.288 0.000 0.996 143 L CA -0.860 54.112 54.840 0.220 0.000 0.822 143 L CB 0.985 43.134 42.059 0.151 0.000 1.256 143 L HN 0.410 nan 8.230 nan 0.000 0.413 144 V N 5.804 125.841 119.914 0.205 0.000 2.328 144 V HA 0.357 4.477 4.120 0.000 0.000 0.278 144 V C -0.565 175.642 176.094 0.188 0.000 1.021 144 V CA -0.345 62.063 62.300 0.179 0.000 0.838 144 V CB 1.174 33.037 31.823 0.067 0.000 0.999 144 V HN 0.574 nan 8.190 nan 0.000 0.447 145 F N 4.231 124.248 119.950 0.112 0.000 2.480 145 F HA 0.909 5.436 4.527 0.000 0.000 0.329 145 F C 0.317 176.144 175.800 0.045 0.000 1.091 145 F CA -0.491 57.550 58.000 0.069 0.000 0.972 145 F CB 1.977 41.054 39.000 0.130 0.000 1.150 145 F HN 0.533 nan 8.300 nan 0.000 0.467 146 G N 2.273 110.470 108.800 -1.005 0.000 2.667 146 G HA2 0.560 4.520 3.960 0.000 0.000 0.298 146 G HA3 0.560 4.520 3.960 0.000 0.000 0.298 146 G C -1.959 172.321 174.900 -1.033 0.000 1.377 146 G CA -0.787 43.786 45.100 -0.878 0.000 0.964 146 G HN 0.880 nan 8.290 nan 0.000 0.493 147 S N -0.507 114.833 115.700 -0.599 0.000 2.543 147 S HA 0.690 5.160 4.470 0.000 0.000 0.274 147 S C 0.146 174.741 174.600 -0.008 0.000 1.149 147 S CA 0.198 58.284 58.200 -0.189 0.000 0.866 147 S CB 1.153 64.320 63.200 -0.054 0.000 1.111 147 S HN 2.075 nan 8.310 nan 0.000 0.457 148 A N 3.618 126.484 122.820 0.076 0.000 2.586 148 A HA 0.332 4.652 4.320 0.000 0.000 0.231 148 A C 0.644 178.155 177.584 -0.122 0.000 1.055 148 A CA 0.438 52.429 52.037 -0.076 0.000 0.756 148 A CB -0.096 18.730 19.000 -0.290 0.000 0.988 148 A HN 0.868 nan 8.150 nan 0.000 0.509 149 R N 0.690 121.092 120.500 -0.162 0.000 2.774 149 R HA 0.061 4.401 4.340 0.000 0.000 0.269 149 R C 0.377 176.582 176.300 -0.158 0.000 1.068 149 R CA -0.348 55.684 56.100 -0.114 0.000 1.180 149 R CB 0.215 30.448 30.300 -0.111 0.000 1.077 149 R HN 0.811 nan 8.270 nan 0.000 0.513 150 D N 1.304 121.657 120.400 -0.078 0.000 2.126 150 D HA -0.249 4.391 4.640 0.000 0.000 0.190 150 D C 1.753 177.976 176.300 -0.129 0.000 1.001 150 D CA 2.314 56.272 54.000 -0.070 0.000 0.841 150 D CB -0.382 40.402 40.800 -0.028 0.000 0.949 150 D HN 0.659 nan 8.370 nan 0.000 0.446 151 A N 0.036 122.771 122.820 -0.141 0.000 1.883 151 A HA -0.196 4.124 4.320 0.000 0.000 0.217 151 A C 2.421 179.844 177.584 -0.269 0.000 1.186 151 A CA 2.433 54.374 52.037 -0.160 0.000 0.624 151 A CB -0.990 17.928 19.000 -0.137 0.000 0.822 151 A HN 0.261 nan 8.150 nan 0.000 0.444 152 T N -0.945 113.366 114.554 -0.405 0.000 2.746 152 T HA -0.178 4.172 4.350 0.000 0.000 0.267 152 T C 1.905 176.044 174.700 -0.936 0.000 1.039 152 T CA 1.576 63.231 62.100 -0.743 0.000 1.142 152 T CB -0.627 67.701 68.868 -0.900 0.000 0.866 152 T HN 0.572 nan 8.240 nan 0.000 0.444 153 C N 1.149 120.064 119.300 -0.642 0.000 2.425 153 C HA 0.003 4.463 4.460 0.000 0.000 0.277 153 C C 2.882 177.797 174.990 -0.125 0.000 1.280 153 C CA 0.475 59.264 59.018 -0.382 0.000 1.744 153 C CB -0.955 26.651 27.740 -0.223 0.000 1.989 153 C HN 0.521 nan 8.230 nan 0.000 0.491 154 R N 0.040 120.464 120.500 -0.127 0.000 2.090 154 R HA -0.062 4.278 4.340 0.000 0.000 0.228 154 R C 2.430 178.715 176.300 -0.024 0.000 1.110 154 R CA 0.861 56.937 56.100 -0.042 0.000 0.973 154 R CB -0.336 29.942 30.300 -0.037 0.000 0.869 154 R HN 0.517 nan 8.270 nan 0.000 0.440 155 R N -0.176 120.279 120.500 -0.074 0.000 2.120 155 R HA -0.132 4.208 4.340 0.000 0.000 0.234 155 R C 1.076 177.535 176.300 0.265 0.000 1.123 155 R CA 1.043 57.180 56.100 0.062 0.000 0.975 155 R CB 0.060 30.358 30.300 -0.004 0.000 0.866 155 R HN 0.249 nan 8.270 nan 0.000 0.446 156 W N -0.278 121.025 121.300 0.006 0.000 3.077 156 W HA 0.261 4.921 4.660 0.000 0.000 0.245 156 W C 1.158 177.482 176.519 -0.324 0.000 1.316 156 W CA 0.863 58.166 57.345 -0.069 0.000 1.537 156 W CB -0.279 29.120 29.460 -0.101 0.000 1.131 156 W HN 0.414 nan 8.180 nan 0.000 0.695 157 G N -0.494 108.285 108.800 -0.035 0.000 2.176 157 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 157 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 157 G C 0.361 175.187 174.900 -0.123 0.000 0.979 157 G CA 0.325 45.362 45.100 -0.105 0.000 0.641 157 G HN 0.342 nan 8.290 nan 0.000 0.530 158 H N -0.953 118.206 119.070 0.148 0.000 2.497 158 H HA 0.567 5.123 4.556 -0.000 0.000 0.348 158 H C 1.569 176.948 175.328 0.084 0.000 1.335 158 H CA 0.127 56.253 56.048 0.131 0.000 1.395 158 H CB 1.290 31.142 29.762 0.150 0.000 1.658 158 H HN -0.015 nan 8.280 nan 0.000 0.613 159 V N -0.537 119.519 119.914 0.237 0.000 2.575 159 V HA 0.219 4.339 4.120 0.000 0.000 0.242 159 V C 0.942 177.095 176.094 0.100 0.000 1.045 159 V CA 1.384 63.765 62.300 0.135 0.000 1.065 159 V CB -0.131 31.762 31.823 0.117 0.000 0.717 159 V HN 0.854 nan 8.190 nan 0.000 0.467 160 A N -1.476 121.416 122.820 0.119 0.000 2.612 160 A HA 0.798 5.119 4.320 0.000 0.000 0.293 160 A C -0.217 177.440 177.584 0.121 0.000 1.075 160 A CA 0.152 52.241 52.037 0.086 0.000 0.680 160 A CB 1.192 20.233 19.000 0.067 0.000 1.279 160 A HN 0.318 nan 8.150 nan 0.000 0.411 161 G N -0.848 108.010 108.800 0.097 0.000 3.264 161 G HA2 0.641 4.601 3.960 0.000 0.000 0.168 161 G HA3 0.641 4.601 3.960 0.000 0.000 0.168 161 G C 1.139 176.177 174.900 0.231 0.000 1.145 161 G CA 0.560 45.751 45.100 0.152 0.000 0.855 161 G HN 1.682 nan 8.290 nan 0.000 0.629 162 A N -0.114 122.849 122.820 0.238 0.000 1.873 162 A HA -0.054 4.266 4.320 0.000 0.000 0.218 162 A C 2.091 179.840 177.584 0.275 0.000 1.193 162 A CA 2.594 54.861 52.037 0.383 0.000 0.629 162 A CB -0.741 18.394 19.000 0.225 0.000 0.826 162 A HN 0.560 nan 8.150 nan 0.000 0.447 163 E N -0.783 119.502 120.200 0.142 0.000 2.072 163 E HA -0.070 4.281 4.350 0.000 0.000 0.191 163 E C 2.126 178.762 176.600 0.059 0.000 0.985 163 E CA 1.614 58.071 56.400 0.094 0.000 0.801 163 E CB -0.548 29.183 29.700 0.053 0.000 0.750 163 E HN 0.582 nan 8.360 nan 0.000 0.452 164 T N 0.326 114.908 114.554 0.047 0.000 2.708 164 T HA -0.127 4.224 4.350 0.000 0.000 0.266 164 T C 2.022 176.700 174.700 -0.035 0.000 1.037 164 T CA 1.306 63.414 62.100 0.014 0.000 1.146 164 T CB -0.317 68.564 68.868 0.023 0.000 0.865 164 T HN -0.034 nan 8.240 nan 0.000 0.435 165 V N 1.335 121.212 119.914 -0.062 0.000 2.343 165 V HA -0.120 4.000 4.120 0.000 0.000 0.247 165 V C 2.398 178.274 176.094 -0.364 0.000 1.051 165 V CA 1.355 63.495 62.300 -0.267 0.000 1.036 165 V CB -0.639 30.910 31.823 -0.456 0.000 0.654 165 V HN 0.471 nan 8.190 nan 0.000 0.451 166 I N 0.102 120.546 120.570 -0.210 0.000 2.194 166 I HA -0.298 3.872 4.170 0.000 0.000 0.246 166 I C 2.558 178.670 176.117 -0.007 0.000 1.093 166 I CA 2.002 63.293 61.300 -0.016 0.000 1.355 166 I CB -0.646 37.490 38.000 0.226 0.000 1.046 166 I HN 0.337 nan 8.210 nan 0.000 0.413 167 T N 1.039 115.584 114.554 -0.015 0.000 2.684 167 T HA -0.168 4.182 4.350 0.000 0.000 0.267 167 T C 1.871 176.537 174.700 -0.056 0.000 1.036 167 T CA 1.558 63.652 62.100 -0.011 0.000 1.148 167 T CB -0.257 68.607 68.868 -0.006 0.000 0.863 167 T HN 0.270 nan 8.240 nan 0.000 0.436 168 I N 0.431 120.934 120.570 -0.112 0.000 2.286 168 I HA -0.078 4.092 4.170 0.000 0.000 0.245 168 I C 2.275 178.275 176.117 -0.195 0.000 1.104 168 I CA 0.953 62.174 61.300 -0.132 0.000 1.397 168 I CB -0.382 37.535 38.000 -0.138 0.000 1.072 168 I HN 0.180 nan 8.210 nan 0.000 0.417 169 L N 0.267 121.289 121.223 -0.336 0.000 2.043 169 L HA -0.239 4.101 4.340 0.000 0.000 0.212 169 L C 2.520 179.183 176.870 -0.345 0.000 1.075 169 L CA 1.640 56.162 54.840 -0.529 0.000 0.752 169 L CB -0.923 40.459 42.059 -1.128 0.000 0.891 169 L HN 0.279 nan 8.230 nan 0.000 0.432 170 T N -1.083 113.396 114.554 -0.126 0.000 2.962 170 T HA -0.152 4.198 4.350 0.000 0.000 0.270 170 T C 1.599 176.311 174.700 0.020 0.000 1.088 170 T CA 0.986 63.133 62.100 0.077 0.000 1.127 170 T CB -0.161 68.797 68.868 0.151 0.000 0.883 170 T HN 0.436 nan 8.240 nan 0.000 0.493 171 E N 0.978 121.159 120.200 -0.031 0.000 2.150 171 E HA 0.050 4.400 4.350 0.000 0.000 0.193 171 E C 2.228 178.811 176.600 -0.028 0.000 0.985 171 E CA 0.955 57.339 56.400 -0.026 0.000 0.814 171 E CB -0.035 29.641 29.700 -0.039 0.000 0.752 171 E HN 0.506 nan 8.360 nan 0.000 0.466 172 A N -0.021 122.769 122.820 -0.051 0.000 2.108 172 A HA 0.261 4.581 4.320 0.000 0.000 0.206 172 A C 0.761 178.331 177.584 -0.023 0.000 1.212 172 A CA 0.024 52.034 52.037 -0.045 0.000 0.843 172 A CB 0.493 19.452 19.000 -0.069 0.000 0.902 172 A HN 0.010 nan 8.150 nan 0.000 0.477 173 L N -0.940 120.279 121.223 -0.007 0.000 2.309 173 L HA 0.473 4.813 4.340 0.000 0.000 0.261 173 L C -0.706 176.274 176.870 0.182 0.000 1.021 173 L CA -0.816 54.066 54.840 0.071 0.000 0.823 173 L CB 2.303 44.395 42.059 0.055 0.000 1.366 173 L HN -0.130 nan 8.230 nan 0.000 0.423 174 T N 0.435 115.102 114.554 0.188 0.000 2.749 174 T HA 0.150 4.500 4.350 0.000 0.000 0.287 174 T C -0.258 174.523 174.700 0.135 0.000 0.970 174 T CA -0.337 61.848 62.100 0.143 0.000 0.980 174 T CB 0.936 69.842 68.868 0.063 0.000 0.924 174 T HN 0.458 nan 8.240 nan 0.000 0.456 175 E N 2.616 122.833 120.200 0.028 0.000 2.351 175 E HA 0.142 4.492 4.350 0.000 0.000 0.266 175 E C 1.067 177.558 176.600 -0.181 0.000 1.031 175 E CA -0.330 55.876 56.400 -0.324 0.000 0.911 175 E CB 0.587 30.083 29.700 -0.340 0.000 0.986 175 E HN 0.547 nan 8.360 nan 0.000 0.446 176 V N 1.172 120.975 119.914 -0.186 0.000 3.431 176 V HA 0.341 4.461 4.120 0.000 0.000 0.253 176 V C 0.400 176.439 176.094 -0.092 0.000 1.184 176 V CA 0.538 62.795 62.300 -0.071 0.000 1.104 176 V CB 0.125 31.966 31.823 0.030 0.000 0.799 176 V HN 0.704 nan 8.190 nan 0.000 0.462 177 E N 0.328 120.438 120.200 -0.151 0.000 2.392 177 E HA 0.537 4.887 4.350 0.000 0.000 0.281 177 E C -1.344 175.174 176.600 -0.137 0.000 1.088 177 E CA -0.812 55.521 56.400 -0.113 0.000 0.850 177 E CB 2.015 31.669 29.700 -0.078 0.000 1.267 177 E HN 0.620 nan 8.360 nan 0.000 0.438 178 R N 0.136 120.585 120.500 -0.087 0.000 2.799 178 R HA 0.822 5.162 4.340 0.000 0.000 0.270 178 R C -1.390 174.892 176.300 -0.031 0.000 1.010 178 R CA -0.849 55.216 56.100 -0.059 0.000 0.916 178 R CB 1.705 31.977 30.300 -0.046 0.000 1.228 178 R HN 0.212 nan 8.270 nan 0.000 0.469 179 V N -1.455 118.451 119.914 -0.015 0.000 3.012 179 V HA 0.467 4.587 4.120 0.000 0.000 0.307 179 V C -0.901 175.195 176.094 0.004 0.000 1.166 179 V CA -1.045 61.249 62.300 -0.009 0.000 0.974 179 V CB 1.626 33.440 31.823 -0.015 0.000 1.040 179 V HN 0.896 nan 8.190 nan 0.000 0.428 180 Q N 0.840 120.647 119.800 0.012 0.000 2.235 180 Q HA 0.719 5.059 4.340 0.000 0.000 0.256 180 Q C -1.450 174.576 176.000 0.043 0.000 0.951 180 Q CA -0.424 55.395 55.803 0.027 0.000 0.890 180 Q CB 1.965 30.717 28.738 0.023 0.000 1.279 180 Q HN 0.954 nan 8.270 nan 0.000 0.444 181 C N 3.257 122.608 119.300 0.084 0.000 2.446 181 C HA 0.461 4.921 4.460 0.000 0.000 0.329 181 C C -1.276 173.896 174.990 0.305 0.000 1.166 181 C CA -0.299 58.808 59.018 0.148 0.000 1.341 181 C CB 1.316 29.102 27.740 0.077 0.000 1.970 181 C HN 0.829 nan 8.230 nan 0.000 0.452 182 Q N 2.777 122.732 119.800 0.259 0.000 2.375 182 Q HA 0.565 4.905 4.340 0.000 0.000 0.271 182 Q C 0.193 176.272 176.000 0.132 0.000 1.074 182 Q CA -0.437 55.453 55.803 0.145 0.000 0.808 182 Q CB 2.613 31.373 28.738 0.037 0.000 1.327 182 Q HN 0.871 nan 8.270 nan 0.000 0.441 183 G N 0.167 108.862 108.800 -0.175 0.000 3.410 183 G HA2 0.031 3.991 3.960 0.000 0.000 0.189 183 G HA3 0.031 3.991 3.960 0.000 0.000 0.189 183 G C 0.372 175.193 174.900 -0.131 0.000 1.404 183 G CA 0.132 45.133 45.100 -0.164 0.000 0.898 183 G HN 0.465 nan 8.290 nan 0.000 0.650 184 Q N -0.508 119.197 119.800 -0.159 0.000 2.396 184 Q HA 0.200 4.540 4.340 0.000 0.000 0.209 184 Q C 0.693 176.629 176.000 -0.106 0.000 0.906 184 Q CA 0.533 56.282 55.803 -0.090 0.000 0.927 184 Q CB 0.704 29.410 28.738 -0.052 0.000 1.069 184 Q HN 0.509 nan 8.270 nan 0.000 0.523 185 S N -2.696 112.904 115.700 -0.166 0.000 2.720 185 S HA 0.609 5.079 4.470 0.000 0.000 0.287 185 S C 0.628 175.111 174.600 -0.194 0.000 1.168 185 S CA -0.227 57.884 58.200 -0.149 0.000 0.832 185 S CB 1.140 64.262 63.200 -0.130 0.000 1.166 185 S HN 0.006 nan 8.310 nan 0.000 0.493 186 A N 0.665 123.379 122.820 -0.177 0.000 1.940 186 A HA -0.055 4.265 4.320 0.000 0.000 0.219 186 A C 1.485 178.899 177.584 -0.284 0.000 1.176 186 A CA 2.090 54.003 52.037 -0.206 0.000 0.631 186 A CB -1.350 17.540 19.000 -0.184 0.000 0.814 186 A HN 0.820 nan 8.150 nan 0.000 0.446 187 D N 0.069 120.289 120.400 -0.299 0.000 2.263 187 D HA -0.052 4.588 4.640 0.000 0.000 0.208 187 D C 0.400 176.561 176.300 -0.233 0.000 0.971 187 D CA 0.836 54.678 54.000 -0.263 0.000 0.867 187 D CB -0.102 40.646 40.800 -0.087 0.000 0.929 187 D HN 0.631 nan 8.370 nan 0.000 0.492 188 E N 0.731 120.688 120.200 -0.406 0.000 2.373 188 E HA 0.206 4.556 4.350 0.000 0.000 0.233 188 E C -0.915 175.325 176.600 -0.600 0.000 1.035 188 E CA -0.224 55.644 56.400 -0.886 0.000 0.930 188 E CB 0.535 29.444 29.700 -1.318 0.000 1.278 188 E HN -0.083 nan 8.360 nan 0.000 0.452 189 D N 1.998 122.252 120.400 -0.243 0.000 2.354 189 D HA 0.117 4.757 4.640 0.000 0.000 0.230 189 D C -1.764 174.550 176.300 0.023 0.000 1.361 189 D CA -0.380 53.578 54.000 -0.070 0.000 0.992 189 D CB 0.571 41.294 40.800 -0.128 0.000 1.409 189 D HN 0.299 nan 8.370 nan 0.000 0.573 190 C N 4.215 123.602 119.300 0.143 0.000 2.493 190 C HA 0.843 5.303 4.460 0.000 0.000 0.326 190 C C -1.308 173.712 174.990 0.051 0.000 1.200 190 C CA -0.629 58.458 59.018 0.116 0.000 1.739 190 C CB 0.638 28.492 27.740 0.190 0.000 2.300 190 C HN 0.617 nan 8.230 nan 0.000 0.500 191 L N 5.878 127.110 121.223 0.015 0.000 2.341 191 L HA 0.744 5.084 4.340 0.000 0.000 0.278 191 L C -0.862 175.997 176.870 -0.018 0.000 1.005 191 L CA -0.216 54.640 54.840 0.027 0.000 0.818 191 L CB 1.442 43.548 42.059 0.078 0.000 1.259 191 L HN 0.660 nan 8.230 nan 0.000 0.418 192 L N 4.362 125.581 121.223 -0.007 0.000 2.362 192 L HA 0.968 5.308 4.340 0.000 0.000 0.271 192 L C -0.493 176.411 176.870 0.057 0.000 1.002 192 L CA -0.837 53.991 54.840 -0.019 0.000 0.818 192 L CB 1.827 43.849 42.059 -0.062 0.000 1.298 192 L HN 0.728 nan 8.230 nan 0.000 0.420 193 A N 2.396 125.304 122.820 0.146 0.000 2.486 193 A HA 0.693 5.013 4.320 0.000 0.000 0.300 193 A C -1.194 176.426 177.584 0.060 0.000 1.048 193 A CA -0.658 51.403 52.037 0.039 0.000 0.696 193 A CB 2.042 21.049 19.000 0.010 0.000 1.278 193 A HN 0.777 nan 8.150 nan 0.000 0.405 194 R N 1.868 122.296 120.500 -0.119 0.000 2.295 194 R HA 0.656 4.996 4.340 0.000 0.000 0.324 194 R C -1.775 174.443 176.300 -0.136 0.000 0.968 194 R CA -0.261 55.840 56.100 0.001 0.000 0.837 194 R CB 0.515 30.811 30.300 -0.008 0.000 1.133 194 R HN 0.570 nan 8.270 nan 0.000 0.450 195 F N 2.458 122.486 119.950 0.130 0.000 2.492 195 F HA 0.513 5.039 4.527 -0.000 0.000 0.327 195 F C 0.622 176.479 175.800 0.094 0.000 1.079 195 F CA -0.815 57.242 58.000 0.094 0.000 0.967 195 F CB 1.705 40.732 39.000 0.046 0.000 1.169 195 F HN 0.299 nan 8.300 nan 0.000 0.472 196 R N 1.283 121.889 120.500 0.178 0.000 2.664 196 R HA 0.351 4.691 4.340 0.000 0.000 0.286 196 R C -0.954 175.330 176.300 -0.026 0.000 0.967 196 R CA -0.926 55.130 56.100 -0.072 0.000 0.933 196 R CB 1.142 31.365 30.300 -0.128 0.000 1.146 196 R HN 0.595 nan 8.270 nan 0.000 0.468 197 N N 4.246 122.887 118.700 -0.099 0.000 2.415 197 N HA 0.152 4.892 4.740 0.000 0.000 0.246 197 N C -2.237 173.244 175.510 -0.047 0.000 1.078 197 N CA -1.834 51.187 53.050 -0.048 0.000 0.942 197 N CB 1.007 39.465 38.487 -0.049 0.000 1.140 197 N HN 0.304 nan 8.380 nan 0.000 0.501 198 P HA 0.141 nan 4.420 nan 0.000 0.259 198 P C -0.568 176.721 177.300 -0.017 0.000 1.635 198 P CA 0.486 63.577 63.100 -0.015 0.000 1.199 198 P CB 0.322 32.023 31.700 0.001 0.000 1.850 199 E N 0.000 120.185 120.200 -0.025 0.000 2.725 199 E HA 0.000 4.350 4.350 0.000 0.000 0.291 199 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 199 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440