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 2vc1_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 5 L N 2.807 124.027 121.223 -0.005 0.000 2.529 5 L HA 0.299 4.636 4.340 -0.006 0.000 0.258 5 L C -0.476 176.390 176.870 -0.006 0.000 1.032 5 L CA -0.223 54.614 54.840 -0.006 0.000 0.899 5 L CB 1.260 43.312 42.059 -0.010 0.000 1.174 5 L HN 0.886 nan 8.230 nan 0.000 0.458 6 D N 0.178 120.576 120.400 -0.003 0.000 2.380 6 D HA 0.035 4.672 4.640 -0.006 0.000 0.254 6 D C 0.648 176.946 176.300 -0.003 0.000 1.288 6 D CA -0.285 53.714 54.000 -0.002 0.000 1.008 6 D CB 1.072 41.872 40.800 -0.000 0.000 1.099 6 D HN 0.266 nan 8.370 nan 0.000 0.537 7 D N -0.985 119.414 120.400 -0.002 0.000 2.178 7 D HA -0.087 4.549 4.640 -0.006 0.000 0.201 7 D C 1.868 178.168 176.300 0.000 0.000 0.980 7 D CA 0.793 54.792 54.000 -0.002 0.000 0.842 7 D CB -0.046 40.753 40.800 -0.000 0.000 0.948 7 D HN 0.343 nan 8.370 nan 0.000 0.472 8 I N 0.905 121.477 120.570 0.002 0.000 2.252 8 I HA -0.165 4.001 4.170 -0.006 0.000 0.245 8 I C 1.486 177.607 176.117 0.006 0.000 1.102 8 I CA 1.134 62.437 61.300 0.005 0.000 1.385 8 I CB -0.808 37.196 38.000 0.006 0.000 1.064 8 I HN -0.032 nan 8.210 nan 0.000 0.414 9 D N 1.013 121.416 120.400 0.005 0.000 2.178 9 D HA -0.135 4.501 4.640 -0.006 0.000 0.201 9 D C 2.370 178.671 176.300 0.002 0.000 0.980 9 D CA 0.944 54.947 54.000 0.005 0.000 0.842 9 D CB -0.129 40.672 40.800 0.002 0.000 0.948 9 D HN 0.299 nan 8.370 nan 0.000 0.472 10 R N 0.111 120.609 120.500 -0.003 0.000 2.081 10 R HA -0.023 4.313 4.340 -0.006 0.000 0.235 10 R C 2.507 178.805 176.300 -0.002 0.000 1.131 10 R CA 0.742 56.837 56.100 -0.009 0.000 0.960 10 R CB -0.218 30.073 30.300 -0.014 0.000 0.856 10 R HN 0.235 nan 8.270 nan 0.000 0.436 11 I N 0.808 121.381 120.570 0.003 0.000 2.286 11 I HA -0.286 3.881 4.170 -0.006 0.000 0.248 11 I C 2.060 178.187 176.117 0.015 0.000 1.115 11 I CA 1.204 62.509 61.300 0.009 0.000 1.392 11 I CB -0.269 37.736 38.000 0.009 0.000 1.065 11 I HN 0.145 nan 8.210 nan 0.000 0.418 12 L N 0.319 121.553 121.223 0.017 0.000 1.994 12 L HA -0.176 4.161 4.340 -0.006 0.000 0.208 12 L C 2.740 179.631 176.870 0.034 0.000 1.071 12 L CA 1.472 56.329 54.840 0.028 0.000 0.745 12 L CB -0.913 41.165 42.059 0.031 0.000 0.892 12 L HN 0.246 nan 8.230 nan 0.000 0.431 13 V N -2.155 117.772 119.914 0.022 0.000 2.427 13 V HA -0.183 3.933 4.120 -0.006 0.000 0.248 13 V C 2.514 178.619 176.094 0.018 0.000 1.051 13 V CA 1.163 63.473 62.300 0.017 0.000 1.048 13 V CB -0.729 31.092 31.823 -0.002 0.000 0.666 13 V HN 0.335 nan 8.190 nan 0.000 0.456 14 R N 0.271 120.779 120.500 0.013 0.000 2.080 14 R HA -0.110 4.227 4.340 -0.006 0.000 0.236 14 R C 2.512 178.830 176.300 0.030 0.000 1.137 14 R CA 1.984 58.094 56.100 0.018 0.000 0.943 14 R CB -0.471 29.837 30.300 0.013 0.000 0.846 14 R HN 0.527 nan 8.270 nan 0.000 0.431 15 E N 0.816 121.035 120.200 0.032 0.000 2.110 15 E HA -0.150 4.197 4.350 -0.006 0.000 0.193 15 E C 2.099 178.730 176.600 0.053 0.000 0.988 15 E CA 1.056 57.478 56.400 0.038 0.000 0.804 15 E CB -0.117 29.604 29.700 0.034 0.000 0.745 15 E HN 0.371 nan 8.360 nan 0.000 0.458 16 L N 0.300 121.563 121.223 0.067 0.000 2.291 16 L HA -0.029 4.308 4.340 -0.006 0.000 0.214 16 L C 2.403 179.329 176.870 0.093 0.000 1.120 16 L CA 0.585 55.488 54.840 0.106 0.000 0.799 16 L CB -0.357 41.797 42.059 0.158 0.000 0.925 16 L HN 0.033 nan 8.230 nan 0.000 0.446 17 A N 0.329 123.184 122.820 0.059 0.000 1.877 17 A HA -0.157 4.159 4.320 -0.006 0.000 0.216 17 A C 2.532 180.151 177.584 0.057 0.000 1.186 17 A CA 1.738 53.805 52.037 0.050 0.000 0.620 17 A CB -0.635 18.388 19.000 0.039 0.000 0.822 17 A HN 0.365 nan 8.150 nan 0.000 0.443 18 A N -1.420 121.431 122.820 0.052 0.000 1.930 18 A HA 0.073 4.389 4.320 -0.006 0.000 0.217 18 A C 0.870 178.483 177.584 0.049 0.000 1.175 18 A CA 1.664 53.729 52.037 0.046 0.000 0.627 18 A CB -0.088 18.935 19.000 0.038 0.000 0.815 18 A HN 0.441 nan 8.150 nan 0.000 0.443 19 D N -2.355 118.079 120.400 0.056 0.000 2.375 19 D HA 0.423 5.059 4.640 -0.006 0.000 0.241 19 D C 0.575 176.919 176.300 0.073 0.000 1.361 19 D CA 0.267 54.300 54.000 0.055 0.000 0.995 19 D CB 0.883 41.705 40.800 0.037 0.000 1.312 19 D HN -0.004 nan 8.370 nan 0.000 0.576 20 G N 2.363 111.220 108.800 0.095 0.000 2.777 20 G HA2 -0.069 3.887 3.960 -0.006 0.000 0.211 20 G HA3 -0.069 3.887 3.960 -0.006 0.000 0.211 20 G C 1.201 176.122 174.900 0.036 0.000 1.149 20 G CA -0.069 45.122 45.100 0.153 0.000 0.785 20 G HN 0.376 nan 8.290 nan 0.000 0.536 21 R N 0.176 120.680 120.500 0.007 0.000 2.334 21 R HA 0.351 4.688 4.340 -0.006 0.000 0.216 21 R C 1.128 177.407 176.300 -0.035 0.000 0.905 21 R CA 0.017 56.094 56.100 -0.038 0.000 1.064 21 R CB 0.258 30.548 30.300 -0.017 0.000 1.046 21 R HN 0.290 nan 8.270 nan 0.000 0.508 22 A N 1.243 124.056 122.820 -0.012 0.000 2.466 22 A HA 0.147 4.464 4.320 -0.006 0.000 0.238 22 A C 0.491 178.061 177.584 -0.023 0.000 1.074 22 A CA 0.119 52.151 52.037 -0.007 0.000 0.774 22 A CB 0.284 nan 19.000 nan 0.000 1.015 22 A HN 0.272 nan 8.150 nan 0.000 0.498 23 T N -0.086 114.457 114.554 -0.017 0.000 2.945 23 T HA 0.475 4.821 4.350 -0.006 0.000 0.286 23 T C 0.970 175.661 174.700 -0.014 0.000 1.025 23 T CA -0.837 61.249 62.100 -0.024 0.000 1.039 23 T CB 0.785 69.641 68.868 -0.021 0.000 1.068 23 T HN 0.246 nan 8.240 nan 0.000 0.497 24 L N 1.935 123.147 121.223 -0.018 0.000 2.013 24 L HA -0.134 4.202 4.340 -0.006 0.000 0.212 24 L C 3.057 179.925 176.870 -0.004 0.000 1.073 24 L CA 2.522 57.356 54.840 -0.009 0.000 0.753 24 L CB -1.735 40.317 42.059 -0.012 0.000 0.890 24 L HN 1.033 nan 8.230 nan 0.000 0.432 25 S N -1.429 114.268 115.700 -0.005 0.000 2.359 25 S HA -0.204 4.262 4.470 -0.006 0.000 0.224 25 S C 1.804 176.404 174.600 0.000 0.000 1.035 25 S CA 1.144 59.343 58.200 -0.002 0.000 1.018 25 S CB -0.480 62.718 63.200 -0.003 0.000 0.876 25 S HN 0.462 nan 8.310 nan 0.000 0.448 26 E N 1.643 121.843 120.200 -0.000 0.000 2.049 26 E HA -0.116 4.230 4.350 -0.006 0.000 0.198 26 E C 2.230 178.834 176.600 0.006 0.000 1.007 26 E CA 1.452 57.853 56.400 0.003 0.000 0.809 26 E CB -0.592 29.109 29.700 0.003 0.000 0.749 26 E HN 0.566 nan 8.360 nan 0.000 0.450 27 L N 0.532 121.759 121.223 0.007 0.000 1.970 27 L HA -0.244 4.092 4.340 -0.006 0.000 0.212 27 L C 2.724 179.600 176.870 0.010 0.000 1.071 27 L CA 1.355 56.203 54.840 0.012 0.000 0.751 27 L CB -0.824 41.245 42.059 0.016 0.000 0.889 27 L HN 0.099 nan 8.230 nan 0.000 0.432 28 A N 0.176 123.000 122.820 0.008 0.000 1.896 28 A HA -0.354 3.962 4.320 -0.006 0.000 0.220 28 A C 2.420 180.007 177.584 0.006 0.000 1.206 28 A CA 3.163 55.204 52.037 0.006 0.000 0.647 28 A CB -1.307 17.696 19.000 0.004 0.000 0.828 28 A HN 0.575 nan 8.150 nan 0.000 0.455 29 T N -2.909 111.648 114.554 0.005 0.000 2.951 29 T HA -0.054 4.293 4.350 -0.006 0.000 0.268 29 T C 1.954 176.657 174.700 0.006 0.000 1.073 29 T CA 1.327 63.430 62.100 0.005 0.000 1.134 29 T CB -0.251 68.619 68.868 0.004 0.000 0.884 29 T HN 0.497 nan 8.240 nan 0.000 0.479 30 R N 0.379 120.883 120.500 0.007 0.000 2.073 30 R HA 0.262 4.598 4.340 -0.006 0.000 0.229 30 R C 2.560 178.865 176.300 0.009 0.000 1.120 30 R CA 1.192 57.297 56.100 0.008 0.000 0.967 30 R CB -0.389 29.917 30.300 0.011 0.000 0.862 30 R HN 0.500 nan 8.270 nan 0.000 0.436 31 A N -0.307 122.518 122.820 0.009 0.000 2.251 31 A HA 0.208 4.524 4.320 -0.006 0.000 0.209 31 A C 1.064 178.652 177.584 0.007 0.000 1.187 31 A CA 0.618 52.660 52.037 0.009 0.000 0.823 31 A CB -0.069 18.937 19.000 0.010 0.000 0.846 31 A HN 0.446 nan 8.150 nan 0.000 0.486 32 G N -0.742 108.062 108.800 0.006 0.000 2.295 32 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.287 32 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.287 32 G C -0.153 174.750 174.900 0.005 0.000 1.055 32 G CA 0.764 45.867 45.100 0.005 0.000 0.922 32 G HN 0.531 nan 8.290 nan 0.000 0.503 33 L N -0.352 120.874 121.223 0.005 0.000 2.283 33 L HA 0.751 5.087 4.340 -0.006 0.000 0.259 33 L C 1.074 177.946 176.870 0.005 0.000 1.027 33 L CA -0.727 54.116 54.840 0.005 0.000 0.828 33 L CB 1.883 43.946 42.059 0.006 0.000 1.380 33 L HN 0.337 nan 8.230 nan 0.000 0.425 34 S N -0.639 115.063 115.700 0.004 0.000 2.579 34 S HA 0.136 4.602 4.470 -0.006 0.000 0.275 34 S C 1.004 175.606 174.600 0.004 0.000 1.345 34 S CA -0.775 57.427 58.200 0.003 0.000 1.031 34 S CB 1.245 64.447 63.200 0.003 0.000 0.892 34 S HN 0.356 nan 8.310 nan 0.000 0.529 35 V N 2.518 122.434 119.914 0.002 0.000 2.568 35 V HA -0.151 3.965 4.120 -0.006 0.000 0.253 35 V C 2.612 178.707 176.094 0.002 0.000 1.072 35 V CA 2.293 64.594 62.300 0.002 0.000 1.084 35 V CB -1.189 30.633 31.823 -0.001 0.000 0.676 35 V HN 0.975 nan 8.190 nan 0.000 0.469 36 S N -0.076 115.625 115.700 0.003 0.000 2.387 36 S HA -0.046 4.420 4.470 -0.006 0.000 0.226 36 S C 2.196 176.800 174.600 0.006 0.000 1.026 36 S CA 1.181 59.383 58.200 0.004 0.000 0.972 36 S CB -0.280 62.922 63.200 0.003 0.000 0.814 36 S HN 0.653 nan 8.310 nan 0.000 0.477 37 A N 0.893 123.717 122.820 0.006 0.000 1.969 37 A HA 0.015 4.331 4.320 -0.006 0.000 0.218 37 A C 2.266 179.856 177.584 0.010 0.000 1.169 37 A CA 1.026 53.067 52.037 0.008 0.000 0.635 37 A CB -0.714 18.291 19.000 0.007 0.000 0.810 37 A HN 0.325 nan 8.150 nan 0.000 0.445 38 V N -0.136 119.784 119.914 0.010 0.000 2.261 38 V HA -0.320 3.796 4.120 -0.006 0.000 0.246 38 V C 2.729 178.833 176.094 0.016 0.000 1.047 38 V CA 2.390 64.698 62.300 0.013 0.000 1.015 38 V CB -0.680 31.150 31.823 0.011 0.000 0.642 38 V HN 0.784 nan 8.190 nan 0.000 0.446 39 Q N -0.438 119.369 119.800 0.012 0.000 2.096 39 Q HA -0.248 4.088 4.340 -0.006 0.000 0.204 39 Q C 2.438 178.449 176.000 0.018 0.000 0.982 39 Q CA 2.334 58.145 55.803 0.013 0.000 0.850 39 Q CB -0.239 28.503 28.738 0.007 0.000 0.901 39 Q HN 0.646 nan 8.270 nan 0.000 0.422 40 S N -0.491 115.218 115.700 0.015 0.000 2.371 40 S HA -0.087 4.379 4.470 -0.006 0.000 0.224 40 S C 1.904 176.515 174.600 0.019 0.000 1.029 40 S CA 0.440 58.649 58.200 0.016 0.000 0.978 40 S CB -0.130 63.077 63.200 0.011 0.000 0.833 40 S HN 0.348 nan 8.310 nan 0.000 0.466 41 R N 0.836 121.347 120.500 0.019 0.000 2.096 41 R HA -0.065 4.272 4.340 -0.006 0.000 0.240 41 R C 2.348 178.667 176.300 0.030 0.000 1.139 41 R CA 1.573 57.685 56.100 0.021 0.000 0.952 41 R CB -1.575 28.737 30.300 0.019 0.000 0.854 41 R HN 0.438 nan 8.270 nan 0.000 0.436 42 V N 1.377 121.314 119.914 0.040 0.000 2.332 42 V HA -0.256 3.861 4.120 -0.006 0.000 0.248 42 V C 2.477 178.610 176.094 0.065 0.000 1.055 42 V CA 1.861 64.199 62.300 0.063 0.000 1.038 42 V CB -0.513 31.355 31.823 0.076 0.000 0.651 42 V HN 0.339 nan 8.190 nan 0.000 0.450 43 R N -0.678 119.852 120.500 0.049 0.000 2.152 43 R HA -0.107 4.229 4.340 -0.006 0.000 0.232 43 R C 2.541 178.862 176.300 0.035 0.000 1.117 43 R CA 0.982 57.109 56.100 0.046 0.000 0.981 43 R CB -0.312 30.008 30.300 0.033 0.000 0.870 43 R HN 0.408 nan 8.270 nan 0.000 0.451 44 R N 0.517 121.034 120.500 0.028 0.000 2.057 44 R HA -0.084 4.252 4.340 -0.006 0.000 0.229 44 R C 2.056 178.366 176.300 0.017 0.000 1.136 44 R CA 1.015 57.127 56.100 0.020 0.000 0.952 44 R CB -0.333 29.977 30.300 0.015 0.000 0.848 44 R HN 0.089 nan 8.270 nan 0.000 0.430 45 L N 1.744 122.978 121.223 0.020 0.000 2.030 45 L HA -0.264 4.072 4.340 -0.006 0.000 0.222 45 L C 2.104 178.978 176.870 0.007 0.000 1.082 45 L CA 1.926 56.774 54.840 0.013 0.000 0.785 45 L CB -1.078 40.995 42.059 0.023 0.000 0.895 45 L HN 0.280 nan 8.230 nan 0.000 0.439 46 E N -1.384 118.830 120.200 0.024 0.000 2.204 46 E HA -0.149 4.198 4.350 -0.006 0.000 0.194 46 E C 2.135 178.742 176.600 0.012 0.000 0.989 46 E CA 1.291 57.702 56.400 0.017 0.000 0.824 46 E CB -0.095 29.641 29.700 0.060 0.000 0.756 46 E HN 0.629 nan 8.360 nan 0.000 0.477 47 S N 0.305 116.014 115.700 0.016 0.000 2.470 47 S HA 0.057 4.524 4.470 -0.006 0.000 0.222 47 S C 1.206 175.809 174.600 0.006 0.000 1.024 47 S CA -0.368 57.839 58.200 0.013 0.000 0.931 47 S CB 0.149 63.358 63.200 0.016 0.000 0.791 47 S HN -0.006 nan 8.310 nan 0.000 0.513 48 R N 0.431 120.934 120.500 0.004 0.000 2.896 48 R HA 0.386 4.722 4.340 -0.006 0.000 0.258 48 R C 1.173 177.470 176.300 -0.005 0.000 1.240 48 R CA 0.335 56.435 56.100 0.000 0.000 1.109 48 R CB -0.377 29.923 30.300 -0.000 0.000 1.081 48 R HN 0.355 nan 8.270 nan 0.000 0.562 49 G N -0.322 108.473 108.800 -0.008 0.000 3.707 49 G HA2 0.222 4.178 3.960 -0.006 0.000 0.286 49 G HA3 0.222 4.178 3.960 -0.006 0.000 0.286 49 G C 0.838 175.723 174.900 -0.024 0.000 1.112 49 G CA -0.338 44.753 45.100 -0.014 0.000 0.861 49 G HN 0.221 nan 8.290 nan 0.000 0.534 50 V N -0.086 119.813 119.914 -0.025 0.000 2.379 50 V HA -0.006 4.110 4.120 -0.006 0.000 0.245 50 V C 1.194 177.252 176.094 -0.060 0.000 1.044 50 V CA 0.937 63.218 62.300 -0.032 0.000 1.036 50 V CB 0.037 31.847 31.823 -0.022 0.000 0.664 50 V HN 0.128 nan 8.190 nan 0.000 0.453 51 V N 1.021 120.884 119.914 -0.085 0.000 2.384 51 V HA 0.243 4.359 4.120 -0.006 0.000 0.287 51 V C 0.643 176.629 176.094 -0.180 0.000 1.020 51 V CA -0.250 61.947 62.300 -0.172 0.000 0.850 51 V CB 1.523 33.218 31.823 -0.213 0.000 0.987 51 V HN 0.439 nan 8.190 nan 0.000 0.436 52 Q N 3.521 123.208 119.800 -0.189 0.000 2.376 52 Q HA 0.408 4.744 4.340 -0.006 0.000 0.206 52 Q C 0.903 176.820 176.000 -0.139 0.000 0.921 52 Q CA 0.661 56.392 55.803 -0.121 0.000 0.911 52 Q CB 1.220 29.911 28.738 -0.078 0.000 1.032 52 Q HN 0.932 nan 8.270 nan 0.000 0.510 53 G N -0.258 108.379 108.800 -0.271 0.000 2.333 53 G HA2 0.279 4.235 3.960 -0.006 0.000 0.288 53 G HA3 0.279 4.235 3.960 -0.006 0.000 0.288 53 G C -2.156 172.497 174.900 -0.411 0.000 1.286 53 G CA -0.946 44.020 45.100 -0.224 0.000 0.865 53 G HN 0.058 nan 8.290 nan 0.000 0.506 54 Y N -0.178 120.130 120.300 0.013 0.000 2.492 54 Y HA 0.767 5.314 4.550 -0.006 0.000 0.346 54 Y C 0.550 176.459 175.900 0.014 0.000 0.997 54 Y CA 0.095 58.204 58.100 0.014 0.000 1.025 54 Y CB 2.402 40.870 38.460 0.012 0.000 1.263 54 Y HN 1.213 nan 8.280 nan 0.000 0.454 55 S N 1.220 117.018 115.700 0.164 0.000 2.548 55 S HA 0.808 5.274 4.470 -0.006 0.000 0.276 55 S C -0.652 173.999 174.600 0.085 0.000 1.129 55 S CA -0.764 57.495 58.200 0.099 0.000 0.931 55 S CB 0.939 64.177 63.200 0.064 0.000 1.068 55 S HN 0.927 nan 8.310 nan 0.000 0.480 56 A N 1.337 124.195 122.820 0.064 0.000 2.488 56 A HA 0.640 4.957 4.320 -0.006 0.000 0.249 56 A C 0.868 178.479 177.584 0.046 0.000 1.083 56 A CA 0.312 52.378 52.037 0.049 0.000 0.768 56 A CB -0.430 18.591 19.000 0.036 0.000 1.017 56 A HN 1.819 nan 8.150 nan 0.000 0.496 57 R N 2.602 123.128 120.500 0.044 0.000 2.242 57 R HA 0.525 4.861 4.340 -0.006 0.000 0.334 57 R C -0.521 175.800 176.300 0.034 0.000 1.071 57 R CA -0.007 56.118 56.100 0.042 0.000 0.922 57 R CB -0.528 29.799 30.300 0.045 0.000 1.023 57 R HN 0.705 nan 8.270 nan 0.000 0.458 58 I N 2.002 122.592 120.570 0.033 0.000 2.392 58 I HA 0.187 4.354 4.170 -0.006 0.000 0.295 58 I C 0.308 176.440 176.117 0.026 0.000 0.985 58 I CA -0.805 60.511 61.300 0.027 0.000 1.221 58 I CB 1.993 40.008 38.000 0.025 0.000 1.366 58 I HN 0.635 nan 8.210 nan 0.000 0.467 59 N N 7.781 126.490 118.700 0.016 0.000 2.431 59 N HA 0.145 4.882 4.740 -0.006 0.000 0.265 59 N C -1.911 173.607 175.510 0.013 0.000 1.184 59 N CA -1.774 51.283 53.050 0.012 0.000 0.943 59 N CB 1.119 39.607 38.487 0.001 0.000 1.080 59 N HN 0.243 nan 8.380 nan 0.000 0.477 60 P HA -0.056 nan 4.420 nan 0.000 0.217 60 P C 0.925 178.247 177.300 0.036 0.000 1.151 60 P CA 0.868 64.016 63.100 0.081 0.000 0.828 60 P CB 0.463 32.223 31.700 0.099 0.000 0.788 61 E N 0.042 120.250 120.200 0.014 0.000 2.049 61 E HA -0.217 4.130 4.350 -0.006 0.000 0.198 61 E C 2.095 178.678 176.600 -0.029 0.000 1.007 61 E CA 1.775 58.171 56.400 -0.007 0.000 0.809 61 E CB -0.806 28.885 29.700 -0.015 0.000 0.749 61 E HN 0.081 nan 8.360 nan 0.000 0.450 62 A N 0.091 122.893 122.820 -0.029 0.000 2.019 62 A HA -0.134 4.183 4.320 -0.006 0.000 0.219 62 A C 2.089 179.635 177.584 -0.064 0.000 1.164 62 A CA 1.553 53.567 52.037 -0.038 0.000 0.644 62 A CB -0.408 18.576 19.000 -0.025 0.000 0.805 62 A HN 0.295 nan 8.150 nan 0.000 0.449 63 V N -4.308 115.547 119.914 -0.099 0.000 3.342 63 V HA 0.583 4.700 4.120 -0.006 0.000 0.322 63 V C 1.134 177.071 176.094 -0.261 0.000 1.370 63 V CA 0.516 62.719 62.300 -0.162 0.000 1.170 63 V CB -0.807 30.908 31.823 -0.180 0.000 1.101 63 V HN 1.378 nan 8.190 nan 0.000 0.442 64 G N 0.568 109.256 108.800 -0.187 0.000 2.157 64 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.239 64 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.239 64 G C -0.052 174.776 174.900 -0.120 0.000 0.982 64 G CA 0.216 45.220 45.100 -0.160 0.000 0.650 64 G HN 0.694 nan 8.290 nan 0.000 0.527 65 H N 0.891 119.945 119.070 -0.027 0.000 3.092 65 H HA 0.427 4.980 4.556 -0.005 0.000 0.263 65 H C 1.767 177.072 175.328 -0.039 0.000 1.611 65 H CA -0.168 55.860 56.048 -0.034 0.000 1.457 65 H CB -0.139 29.600 29.762 -0.037 0.000 1.731 65 H HN 0.352 nan 8.280 nan 0.000 0.532 66 L N 1.323 122.589 121.223 0.073 0.000 2.509 66 L HA 0.144 4.480 4.340 -0.006 0.000 0.222 66 L C 0.770 177.641 176.870 0.003 0.000 1.123 66 L CA 0.595 55.448 54.840 0.022 0.000 0.856 66 L CB 0.498 42.561 42.059 0.006 0.000 0.985 66 L HN 0.273 nan 8.230 nan 0.000 0.456 67 L N -0.151 121.074 121.223 0.002 0.000 2.362 67 L HA 0.503 4.839 4.340 -0.006 0.000 0.275 67 L C -0.755 176.077 176.870 -0.063 0.000 0.998 67 L CA -0.030 54.792 54.840 -0.029 0.000 0.820 67 L CB 2.202 44.246 42.059 -0.024 0.000 1.270 67 L HN -0.041 nan 8.230 nan 0.000 0.415 68 S N 2.153 117.796 115.700 -0.094 0.000 2.542 68 S HA 0.926 5.392 4.470 -0.006 0.000 0.293 68 S C -0.819 173.672 174.600 -0.181 0.000 1.089 68 S CA -0.458 57.650 58.200 -0.155 0.000 0.961 68 S CB 2.189 65.284 63.200 -0.174 0.000 1.062 68 S HN 0.747 nan 8.310 nan 0.000 0.483 69 A N 1.761 124.441 122.820 -0.232 0.000 2.606 69 A HA 0.811 5.128 4.320 -0.006 0.000 0.293 69 A C -1.819 175.594 177.584 -0.284 0.000 1.082 69 A CA -0.663 51.250 52.037 -0.207 0.000 0.685 69 A CB 0.793 19.750 19.000 -0.071 0.000 1.284 69 A HN 0.651 nan 8.150 nan 0.000 0.408 70 F N 0.723 120.679 119.950 0.010 0.000 2.410 70 F HA 0.508 5.033 4.527 -0.004 0.000 0.349 70 F C 0.490 176.304 175.800 0.022 0.000 1.117 70 F CA -0.311 57.704 58.000 0.024 0.000 1.104 70 F CB 2.093 41.107 39.000 0.023 0.000 1.122 70 F HN 0.429 nan 8.300 nan 0.000 0.483 71 V N 3.865 123.916 119.914 0.228 0.000 2.409 71 V HA 0.830 4.946 4.120 -0.006 0.000 0.290 71 V C -0.678 175.505 176.094 0.149 0.000 1.017 71 V CA -0.518 61.868 62.300 0.143 0.000 0.841 71 V CB 0.892 32.758 31.823 0.072 0.000 1.003 71 V HN 0.834 nan 8.190 nan 0.000 0.426 72 A N 8.006 130.900 122.820 0.123 0.000 2.320 72 A HA 0.821 5.138 4.320 -0.006 0.000 0.287 72 A C -0.135 177.507 177.584 0.097 0.000 1.181 72 A CA -0.445 51.656 52.037 0.107 0.000 0.831 72 A CB 0.232 19.270 19.000 0.065 0.000 1.102 72 A HN 1.683 nan 8.150 nan 0.000 0.513 73 I N 0.297 120.944 120.570 0.129 0.000 2.509 73 I HA 0.824 4.990 4.170 -0.006 0.000 0.293 73 I C -0.280 175.920 176.117 0.138 0.000 1.020 73 I CA -0.455 60.919 61.300 0.122 0.000 1.088 73 I CB 2.506 40.577 38.000 0.119 0.000 1.267 73 I HN 0.480 nan 8.210 nan 0.000 0.430 74 T N 3.795 118.406 114.554 0.094 0.000 2.881 74 T HA 0.580 4.926 4.350 -0.006 0.000 0.290 74 T C -2.841 171.903 174.700 0.074 0.000 1.000 74 T CA -2.030 60.118 62.100 0.080 0.000 0.978 74 T CB 1.850 70.742 68.868 0.039 0.000 0.997 74 T HN 0.475 nan 8.240 nan 0.000 0.443 75 P HA 0.056 nan 4.420 nan 0.000 0.260 75 P C 1.089 178.414 177.300 0.043 0.000 1.172 75 P CA 0.056 63.196 63.100 0.067 0.000 0.760 75 P CB 0.365 32.108 31.700 0.072 0.000 0.773 76 L N 1.865 123.109 121.223 0.035 0.000 2.056 76 L HA -0.097 4.239 4.340 -0.006 0.000 0.207 76 L C 0.931 177.814 176.870 0.022 0.000 1.078 76 L CA 1.585 56.440 54.840 0.026 0.000 0.749 76 L CB -0.110 41.962 42.059 0.022 0.000 0.901 76 L HN 0.441 nan 8.230 nan 0.000 0.433 77 D N -0.937 119.478 120.400 0.024 0.000 2.440 77 D HA 0.183 4.820 4.640 -0.006 0.000 0.252 77 D C -2.024 174.292 176.300 0.026 0.000 1.180 77 D CA -2.238 51.775 54.000 0.021 0.000 0.894 77 D CB 1.540 42.351 40.800 0.018 0.000 1.111 77 D HN -0.160 nan 8.370 nan 0.000 0.544 78 P HA -0.040 nan 4.420 nan 0.000 0.236 78 P C 0.784 178.098 177.300 0.023 0.000 1.172 78 P CA 0.627 63.742 63.100 0.026 0.000 0.759 78 P CB 0.088 31.798 31.700 0.017 0.000 0.843 79 S N -3.442 112.270 115.700 0.021 0.000 2.540 79 S HA 0.117 4.583 4.470 -0.006 0.000 0.218 79 S C 0.846 175.459 174.600 0.021 0.000 0.977 79 S CA -0.460 57.751 58.200 0.019 0.000 0.918 79 S CB -0.423 62.785 63.200 0.014 0.000 0.806 79 S HN -0.073 nan 8.310 nan 0.000 0.496 80 Q N 3.112 122.926 119.800 0.025 0.000 2.454 80 Q HA 0.452 4.788 4.340 -0.006 0.000 0.247 80 Q C -2.372 173.646 176.000 0.030 0.000 1.028 80 Q CA -1.897 53.921 55.803 0.025 0.000 0.910 80 Q CB -0.424 28.330 28.738 0.027 0.000 1.276 80 Q HN 0.302 nan 8.270 nan 0.000 0.489 81 P HA 0.151 nan 4.420 nan 0.000 0.278 81 P C -0.788 176.538 177.300 0.044 0.000 1.258 81 P CA -0.508 62.612 63.100 0.032 0.000 0.811 81 P CB 0.662 32.377 31.700 0.025 0.000 1.063 82 D N 0.216 120.652 120.400 0.060 0.000 2.295 82 D HA 0.133 4.769 4.640 -0.006 0.000 0.248 82 D C 0.089 176.435 176.300 0.076 0.000 1.154 82 D CA 0.353 54.408 54.000 0.092 0.000 0.857 82 D CB 0.295 41.186 40.800 0.153 0.000 1.117 82 D HN 0.182 nan 8.370 nan 0.000 0.468 83 D N 1.902 122.327 120.400 0.043 0.000 2.480 83 D HA 0.165 4.801 4.640 -0.006 0.000 0.243 83 D C 1.562 177.822 176.300 -0.067 0.000 1.120 83 D CA 0.142 54.141 54.000 -0.001 0.000 0.835 83 D CB 0.641 41.445 40.800 0.007 0.000 1.204 83 D HN 0.393 nan 8.370 nan 0.000 0.513 84 A N 1.918 124.657 122.820 -0.135 0.000 1.877 84 A HA -0.070 4.247 4.320 -0.006 0.000 0.216 84 A C -0.449 176.939 177.584 -0.327 0.000 1.186 84 A CA 1.328 53.218 52.037 -0.246 0.000 0.620 84 A CB -1.462 17.322 19.000 -0.361 0.000 0.822 84 A HN 0.187 nan 8.150 nan 0.000 0.443 85 P HA -0.165 nan 4.420 nan 0.000 0.216 85 P C 1.727 178.939 177.300 -0.148 0.000 1.153 85 P CA 2.084 65.006 63.100 -0.298 0.000 0.858 85 P CB -0.172 31.391 31.700 -0.229 0.000 0.789 86 A N 0.296 123.060 122.820 -0.093 0.000 1.858 86 A HA -0.210 4.107 4.320 -0.006 0.000 0.216 86 A C 2.231 179.813 177.584 -0.003 0.000 1.190 86 A CA 1.730 53.746 52.037 -0.034 0.000 0.617 86 A CB -1.201 17.790 19.000 -0.015 0.000 0.827 86 A HN 0.101 nan 8.150 nan 0.000 0.443 87 R N -0.494 120.001 120.500 -0.008 0.000 2.189 87 R HA 0.089 4.426 4.340 -0.006 0.000 0.223 87 R C 1.409 177.711 176.300 0.003 0.000 1.092 87 R CA 0.967 57.099 56.100 0.054 0.000 0.989 87 R CB -0.349 29.969 30.300 0.031 0.000 0.876 87 R HN 0.478 nan 8.270 nan 0.000 0.457 88 L N 0.060 121.217 121.223 -0.109 0.000 2.567 88 L HA 0.069 4.405 4.340 -0.006 0.000 0.225 88 L C 1.988 178.732 176.870 -0.211 0.000 1.119 88 L CA 0.261 54.974 54.840 -0.212 0.000 0.871 88 L CB -0.023 41.924 42.059 -0.187 0.000 1.036 88 L HN 0.156 nan 8.230 nan 0.000 0.459 89 E N 0.430 120.573 120.200 -0.095 0.000 2.338 89 E HA -0.217 4.129 4.350 -0.006 0.000 0.197 89 E C 1.676 178.273 176.600 -0.006 0.000 1.007 89 E CA 0.814 57.187 56.400 -0.045 0.000 0.849 89 E CB 0.188 29.887 29.700 -0.002 0.000 0.774 89 E HN 0.633 nan 8.360 nan 0.000 0.506 90 H N -1.175 117.870 119.070 -0.041 0.000 2.594 90 H HA 0.213 4.765 4.556 -0.005 0.000 0.279 90 H C 0.070 175.381 175.328 -0.029 0.000 1.042 90 H CA -0.347 55.682 56.048 -0.031 0.000 1.177 90 H CB -0.033 29.713 29.762 -0.027 0.000 1.524 90 H HN 0.053 nan 8.280 nan 0.000 0.537 91 I N 2.937 123.307 120.570 -0.334 0.000 2.301 91 I HA 0.005 4.172 4.170 -0.006 0.000 0.292 91 I C 0.941 176.992 176.117 -0.111 0.000 1.046 91 I CA -0.200 60.965 61.300 -0.225 0.000 1.282 91 I CB 1.406 39.248 38.000 -0.263 0.000 1.409 91 I HN 0.211 nan 8.210 nan 0.000 0.484 92 E N 4.977 125.145 120.200 -0.053 0.000 2.153 92 E HA -0.187 4.159 4.350 -0.006 0.000 0.194 92 E C 1.209 177.776 176.600 -0.055 0.000 0.988 92 E CA 0.991 57.373 56.400 -0.029 0.000 0.811 92 E CB 0.130 29.833 29.700 0.004 0.000 0.746 92 E HN 0.665 nan 8.360 nan 0.000 0.466 93 E N 1.435 121.589 120.200 -0.077 0.000 2.502 93 E HA -0.026 4.321 4.350 -0.006 0.000 0.194 93 E C 0.936 177.456 176.600 -0.133 0.000 1.062 93 E CA 0.055 56.382 56.400 -0.122 0.000 0.867 93 E CB -0.222 29.395 29.700 -0.138 0.000 0.888 93 E HN 0.065 nan 8.360 nan 0.000 0.510 94 V N 1.274 121.120 119.914 -0.113 0.000 2.389 94 V HA 0.098 4.214 4.120 -0.006 0.000 0.264 94 V C 1.015 177.050 176.094 -0.098 0.000 1.049 94 V CA -0.140 62.096 62.300 -0.107 0.000 0.932 94 V CB 1.164 32.924 31.823 -0.106 0.000 1.011 94 V HN 0.177 nan 8.190 nan 0.000 0.475 95 E N 4.463 124.605 120.200 -0.095 0.000 2.250 95 E HA 0.157 4.504 4.350 -0.006 0.000 0.192 95 E C 0.405 176.956 176.600 -0.083 0.000 0.986 95 E CA 0.461 56.813 56.400 -0.079 0.000 0.849 95 E CB 0.428 30.082 29.700 -0.076 0.000 0.797 95 E HN 0.788 nan 8.360 nan 0.000 0.482 96 S N -1.272 114.370 115.700 -0.095 0.000 2.570 96 S HA 0.470 4.936 4.470 -0.006 0.000 0.270 96 S C -1.751 172.715 174.600 -0.224 0.000 1.149 96 S CA -0.814 57.264 58.200 -0.204 0.000 0.837 96 S CB 2.046 65.154 63.200 -0.153 0.000 1.124 96 S HN 0.226 nan 8.310 nan 0.000 0.465 97 C N 2.938 121.978 119.300 -0.433 0.000 2.833 97 C HA 0.675 5.131 4.460 -0.006 0.000 0.383 97 C C -2.127 172.681 174.990 -0.304 0.000 1.058 97 C CA -0.467 58.413 59.018 -0.230 0.000 1.259 97 C CB -1.040 26.603 27.740 -0.161 0.000 1.726 97 C HN 0.859 nan 8.230 nan 0.000 0.484 98 Y N 3.727 124.120 120.300 0.154 0.000 2.485 98 Y HA 0.659 5.205 4.550 -0.006 0.000 0.345 98 Y C 0.734 176.768 175.900 0.223 0.000 0.998 98 Y CA -0.452 57.740 58.100 0.153 0.000 1.059 98 Y CB 1.953 40.469 38.460 0.093 0.000 1.234 98 Y HN 0.709 nan 8.280 nan 0.000 0.461 99 S N 1.062 116.948 115.700 0.310 0.000 2.654 99 S HA 0.853 5.319 4.470 -0.006 0.000 0.283 99 S C -0.965 173.629 174.600 -0.010 0.000 1.180 99 S CA -0.636 57.572 58.200 0.014 0.000 1.021 99 S CB 1.859 65.000 63.200 -0.098 0.000 1.018 99 S HN 0.512 nan 8.310 nan 0.000 0.532 100 V N 0.617 120.459 119.914 -0.120 0.000 2.932 100 V HA 0.727 4.843 4.120 -0.006 0.000 0.307 100 V C -0.106 175.931 176.094 -0.095 0.000 1.147 100 V CA -0.509 61.746 62.300 -0.076 0.000 0.951 100 V CB 2.001 33.794 31.823 -0.050 0.000 1.031 100 V HN 1.380 nan 8.190 nan 0.000 0.426 101 A N 2.994 125.770 122.820 -0.073 0.000 2.304 101 A HA 0.962 5.278 4.320 -0.006 0.000 0.271 101 A C 0.752 178.298 177.584 -0.063 0.000 1.091 101 A CA 0.673 52.671 52.037 -0.066 0.000 0.812 101 A CB 0.703 19.672 19.000 -0.052 0.000 1.056 101 A HN 2.524 nan 8.150 nan 0.000 0.489 102 G N -0.016 108.751 108.800 -0.055 0.000 2.378 102 G HA2 -0.112 3.844 3.960 -0.006 0.000 0.198 102 G HA3 -0.112 3.844 3.960 -0.006 0.000 0.198 102 G C 0.508 175.382 174.900 -0.044 0.000 1.223 102 G CA 0.490 45.562 45.100 -0.047 0.000 1.088 102 G HN 0.907 nan 8.290 nan 0.000 0.530 103 E N 0.231 120.410 120.200 -0.035 0.000 2.112 103 E HA 0.167 4.514 4.350 -0.006 0.000 0.190 103 E C 1.004 177.589 176.600 -0.026 0.000 0.979 103 E CA 1.419 57.804 56.400 -0.026 0.000 0.814 103 E CB 0.058 29.747 29.700 -0.019 0.000 0.762 103 E HN 0.491 nan 8.360 nan 0.000 0.460 104 E N -1.068 119.115 120.200 -0.030 0.000 2.280 104 E HA 0.222 4.569 4.350 -0.006 0.000 0.264 104 E C 0.254 176.815 176.600 -0.066 0.000 1.064 104 E CA -0.081 56.305 56.400 -0.023 0.000 0.900 104 E CB 1.756 31.455 29.700 -0.002 0.000 1.123 104 E HN -0.074 nan 8.360 nan 0.000 0.418 105 S N -0.157 115.495 115.700 -0.080 0.000 2.502 105 S HA 0.154 4.620 4.470 -0.006 0.000 0.228 105 S C -0.508 173.752 174.600 -0.567 0.000 1.061 105 S CA 0.273 58.282 58.200 -0.318 0.000 0.935 105 S CB 0.192 63.178 63.200 -0.357 0.000 0.809 105 S HN 0.380 nan 8.310 nan 0.000 0.510 106 Y N -0.066 120.259 120.300 0.042 0.000 2.553 106 Y HA 0.646 5.193 4.550 -0.005 0.000 0.347 106 Y C -0.573 175.378 175.900 0.086 0.000 1.019 106 Y CA -1.149 56.993 58.100 0.069 0.000 1.032 106 Y CB 1.317 39.811 38.460 0.058 0.000 1.284 106 Y HN -0.252 nan 8.280 nan 0.000 0.466 107 V N 3.938 124.039 119.914 0.312 0.000 2.495 107 V HA 0.495 4.611 4.120 -0.006 0.000 0.298 107 V C -0.558 175.745 176.094 0.348 0.000 1.031 107 V CA -0.789 61.676 62.300 0.275 0.000 0.871 107 V CB 1.481 33.417 31.823 0.189 0.000 0.988 107 V HN 0.523 nan 8.190 nan 0.000 0.432 108 L N 5.163 126.546 121.223 0.268 0.000 2.334 108 L HA 0.671 5.007 4.340 -0.006 0.000 0.273 108 L C -0.708 176.299 176.870 0.229 0.000 1.013 108 L CA -0.787 54.166 54.840 0.189 0.000 0.816 108 L CB 1.832 43.934 42.059 0.071 0.000 1.278 108 L HN 0.456 nan 8.230 nan 0.000 0.431 109 L N 2.709 124.020 121.223 0.147 0.000 2.307 109 L HA 0.744 5.080 4.340 -0.006 0.000 0.284 109 L C -0.932 175.887 176.870 -0.085 0.000 1.023 109 L CA -0.201 54.633 54.840 -0.011 0.000 0.810 109 L CB 1.774 43.825 42.059 -0.013 0.000 1.231 109 L HN 0.365 nan 8.230 nan 0.000 0.423 110 V N 5.632 125.459 119.914 -0.146 0.000 2.789 110 V HA 0.694 4.810 4.120 -0.006 0.000 0.311 110 V C -0.713 175.264 176.094 -0.195 0.000 1.073 110 V CA -0.627 61.587 62.300 -0.144 0.000 0.921 110 V CB 2.309 34.072 31.823 -0.099 0.000 1.009 110 V HN 0.829 nan 8.190 nan 0.000 0.426 111 R N 3.117 123.467 120.500 -0.250 0.000 2.673 111 R HA 0.907 5.244 4.340 -0.006 0.000 0.281 111 R C -1.766 174.310 176.300 -0.373 0.000 0.991 111 R CA -0.725 55.176 56.100 -0.331 0.000 0.896 111 R CB 2.586 32.607 30.300 -0.465 0.000 1.201 111 R HN 0.435 nan 8.270 nan 0.000 0.457 112 V N 0.312 120.113 119.914 -0.187 0.000 3.242 112 V HA 0.325 4.441 4.120 -0.006 0.000 0.298 112 V C 0.167 176.307 176.094 0.077 0.000 1.352 112 V CA -0.235 62.039 62.300 -0.043 0.000 1.052 112 V CB 2.205 33.992 31.823 -0.059 0.000 1.101 112 V HN 0.956 nan 8.190 nan 0.000 0.446 113 A N 1.947 124.824 122.820 0.094 0.000 1.968 113 A HA 0.363 4.679 4.320 -0.006 0.000 0.217 113 A C 0.793 178.397 177.584 0.032 0.000 1.169 113 A CA 1.574 53.655 52.037 0.074 0.000 0.638 113 A CB -0.217 18.813 19.000 0.051 0.000 0.812 113 A HN 1.635 nan 8.150 nan 0.000 0.446 114 S N -4.752 110.958 115.700 0.016 0.000 2.655 114 S HA 0.594 5.060 4.470 -0.006 0.000 0.266 114 S C 0.748 175.347 174.600 -0.001 0.000 1.149 114 S CA -0.025 58.178 58.200 0.005 0.000 0.818 114 S CB 0.756 63.959 63.200 0.005 0.000 1.130 114 S HN 1.111 nan 8.310 nan 0.000 0.476 115 A N 1.232 124.051 122.820 -0.003 0.000 1.892 115 A HA -0.096 4.220 4.320 -0.006 0.000 0.218 115 A C 2.163 179.745 177.584 -0.003 0.000 1.188 115 A CA 1.497 53.532 52.037 -0.004 0.000 0.631 115 A CB -0.850 18.148 19.000 -0.002 0.000 0.822 115 A HN 0.678 nan 8.150 nan 0.000 0.447 116 R N -0.564 119.936 120.500 -0.001 0.000 2.092 116 R HA -0.037 4.299 4.340 -0.006 0.000 0.231 116 R C 2.397 178.697 176.300 -0.001 0.000 1.119 116 R CA 1.320 57.419 56.100 -0.000 0.000 0.970 116 R CB -1.085 29.216 30.300 0.001 0.000 0.864 116 R HN 0.549 nan 8.270 nan 0.000 0.440 117 A N 1.192 124.013 122.820 0.000 0.000 1.933 117 A HA -0.136 4.180 4.320 -0.006 0.000 0.218 117 A C 2.201 179.780 177.584 -0.008 0.000 1.175 117 A CA 0.945 52.982 52.037 -0.000 0.000 0.628 117 A CB -0.451 18.554 19.000 0.007 0.000 0.814 117 A HN 0.209 nan 8.150 nan 0.000 0.444 118 L N 0.886 122.103 121.223 -0.011 0.000 2.042 118 L HA -0.215 4.121 4.340 -0.006 0.000 0.210 118 L C 2.511 179.374 176.870 -0.012 0.000 1.076 118 L CA 2.728 57.558 54.840 -0.017 0.000 0.749 118 L CB -0.605 41.443 42.059 -0.019 0.000 0.893 118 L HN 0.694 nan 8.230 nan 0.000 0.432 119 E N -1.540 118.656 120.200 -0.007 0.000 2.204 119 E HA -0.286 4.061 4.350 -0.006 0.000 0.195 119 E C 1.658 178.255 176.600 -0.005 0.000 0.990 119 E CA 1.485 57.883 56.400 -0.004 0.000 0.821 119 E CB -0.588 29.111 29.700 -0.001 0.000 0.750 119 E HN 0.642 nan 8.360 nan 0.000 0.477 120 D N 0.203 120.599 120.400 -0.006 0.000 2.183 120 D HA -0.116 4.520 4.640 -0.006 0.000 0.203 120 D C 1.871 178.164 176.300 -0.011 0.000 0.969 120 D CA 0.546 54.543 54.000 -0.006 0.000 0.842 120 D CB 0.079 40.877 40.800 -0.003 0.000 0.957 120 D HN 0.217 nan 8.370 nan 0.000 0.484 121 L N -0.047 121.166 121.223 -0.017 0.000 2.156 121 L HA 0.076 4.412 4.340 -0.006 0.000 0.208 121 L C 1.837 178.691 176.870 -0.026 0.000 1.095 121 L CA 1.107 55.930 54.840 -0.028 0.000 0.770 121 L CB -0.151 41.885 42.059 -0.038 0.000 0.914 121 L HN 0.135 nan 8.230 nan 0.000 0.439 122 L N -1.023 120.190 121.223 -0.017 0.000 2.093 122 L HA -0.212 4.125 4.340 -0.006 0.000 0.208 122 L C 2.597 179.462 176.870 -0.008 0.000 1.085 122 L CA 1.257 56.090 54.840 -0.011 0.000 0.755 122 L CB -0.547 41.510 42.059 -0.003 0.000 0.904 122 L HN 0.357 nan 8.230 nan 0.000 0.435 123 Q N -0.181 119.615 119.800 -0.007 0.000 2.061 123 Q HA -0.225 4.112 4.340 -0.006 0.000 0.204 123 Q C 2.360 178.356 176.000 -0.007 0.000 0.984 123 Q CA 1.616 57.417 55.803 -0.004 0.000 0.846 123 Q CB -0.149 28.588 28.738 -0.001 0.000 0.902 123 Q HN 0.465 nan 8.270 nan 0.000 0.421 124 R N 0.377 120.869 120.500 -0.013 0.000 2.083 124 R HA -0.133 4.204 4.340 -0.006 0.000 0.237 124 R C 2.350 178.631 176.300 -0.031 0.000 1.137 124 R CA 1.462 57.550 56.100 -0.019 0.000 0.951 124 R CB -0.546 29.737 30.300 -0.027 0.000 0.851 124 R HN 0.275 nan 8.270 nan 0.000 0.434 125 I N 0.833 121.379 120.570 -0.039 0.000 2.118 125 I HA -0.343 3.823 4.170 -0.006 0.000 0.241 125 I C 2.541 178.645 176.117 -0.022 0.000 1.070 125 I CA 1.609 62.884 61.300 -0.042 0.000 1.327 125 I CB -0.410 37.569 38.000 -0.036 0.000 1.034 125 I HN 0.192 nan 8.210 nan 0.000 0.405 126 R N -0.135 120.360 120.500 -0.009 0.000 2.096 126 R HA -0.171 4.165 4.340 -0.006 0.000 0.235 126 R C 2.446 178.747 176.300 0.002 0.000 1.127 126 R CA 2.032 58.133 56.100 0.001 0.000 0.968 126 R CB -0.587 29.716 30.300 0.005 0.000 0.861 126 R HN 0.477 nan 8.270 nan 0.000 0.440 127 T N -1.064 113.489 114.554 -0.000 0.000 2.939 127 T HA -0.102 4.244 4.350 -0.006 0.000 0.254 127 T C 2.090 176.795 174.700 0.008 0.000 1.041 127 T CA 1.631 63.735 62.100 0.005 0.000 1.142 127 T CB -0.186 68.687 68.868 0.008 0.000 0.874 127 T HN 0.304 nan 8.240 nan 0.000 0.452 128 T N 0.177 114.732 114.554 0.002 0.000 2.867 128 T HA 0.197 4.543 4.350 -0.006 0.000 0.268 128 T C 1.829 176.529 174.700 0.001 0.000 1.057 128 T CA 1.497 63.604 62.100 0.011 0.000 1.136 128 T CB -0.636 68.242 68.868 0.016 0.000 0.874 128 T HN 0.445 nan 8.240 nan 0.000 0.466 129 A N 0.511 123.321 122.820 -0.017 0.000 2.348 129 A HA 0.372 4.689 4.320 -0.006 0.000 0.224 129 A C 0.848 178.434 177.584 0.003 0.000 1.227 129 A CA 0.341 52.367 52.037 -0.018 0.000 0.885 129 A CB -0.554 18.417 19.000 -0.049 0.000 0.933 129 A HN 0.745 nan 8.150 nan 0.000 0.506 130 N N -0.464 118.241 118.700 0.008 0.000 2.663 130 N HA -0.145 4.592 4.740 -0.006 0.000 0.263 130 N C -1.196 174.328 175.510 0.023 0.000 1.109 130 N CA 0.599 53.659 53.050 0.015 0.000 0.701 130 N CB -0.817 37.681 38.487 0.017 0.000 0.879 130 N HN 0.242 nan 8.380 nan 0.000 0.550 131 V N 1.855 121.784 119.914 0.024 0.000 3.012 131 V HA 0.519 4.635 4.120 -0.006 0.000 0.307 131 V C -0.195 175.917 176.094 0.031 0.000 1.166 131 V CA -0.875 61.447 62.300 0.036 0.000 0.974 131 V CB 2.153 33.997 31.823 0.035 0.000 1.040 131 V HN 0.433 nan 8.190 nan 0.000 0.428 132 R N 1.631 122.152 120.500 0.035 0.000 2.549 132 R HA 0.828 5.164 4.340 -0.006 0.000 0.267 132 R C -0.525 175.797 176.300 0.035 0.000 1.045 132 R CA -0.504 55.614 56.100 0.029 0.000 1.115 132 R CB 1.094 31.409 30.300 0.024 0.000 1.121 132 R HN 0.691 nan 8.270 nan 0.000 0.543 133 T N -1.456 113.116 114.554 0.030 0.000 2.887 133 T HA 0.467 4.813 4.350 -0.006 0.000 0.288 133 T C -0.526 174.196 174.700 0.036 0.000 1.021 133 T CA -1.121 61.001 62.100 0.036 0.000 1.000 133 T CB 1.884 70.769 68.868 0.029 0.000 1.034 133 T HN 0.708 nan 8.240 nan 0.000 0.467 134 R N 1.505 122.032 120.500 0.045 0.000 2.480 134 R HA 0.621 4.957 4.340 -0.006 0.000 0.306 134 R C -1.158 175.176 176.300 0.056 0.000 0.958 134 R CA -0.484 55.641 56.100 0.041 0.000 0.861 134 R CB 1.617 31.938 30.300 0.034 0.000 1.171 134 R HN 0.720 nan 8.270 nan 0.000 0.445 135 S N 1.757 117.487 115.700 0.051 0.000 2.475 135 S HA 0.446 4.912 4.470 -0.006 0.000 0.298 135 S C -0.994 173.651 174.600 0.075 0.000 1.119 135 S CA -0.430 57.807 58.200 0.062 0.000 1.085 135 S CB 1.968 65.191 63.200 0.038 0.000 1.028 135 S HN 0.590 nan 8.310 nan 0.000 0.489 136 T N 3.902 118.526 114.554 0.116 0.000 2.930 136 T HA 0.341 4.688 4.350 -0.006 0.000 0.313 136 T C -0.189 174.585 174.700 0.122 0.000 1.019 136 T CA -0.516 61.663 62.100 0.131 0.000 1.004 136 T CB 0.235 69.215 68.868 0.186 0.000 0.987 136 T HN 0.370 nan 8.240 nan 0.000 0.456 137 I N 3.672 124.279 120.570 0.061 0.000 2.556 137 I HA 0.229 4.395 4.170 -0.006 0.000 0.284 137 I C 0.711 176.842 176.117 0.023 0.000 1.114 137 I CA -0.457 60.851 61.300 0.014 0.000 1.418 137 I CB 0.268 38.272 38.000 0.007 0.000 1.394 137 I HN 0.580 nan 8.210 nan 0.000 0.552 138 I N 6.648 127.200 120.570 -0.030 0.000 2.428 138 I HA 0.089 4.255 4.170 -0.006 0.000 0.289 138 I C 1.203 177.304 176.117 -0.027 0.000 1.019 138 I CA -0.184 61.102 61.300 -0.022 0.000 1.351 138 I CB 1.169 39.105 38.000 -0.107 0.000 1.412 138 I HN 0.510 nan 8.210 nan 0.000 0.513 139 L N 4.474 125.692 121.223 -0.008 0.000 2.316 139 L HA 0.189 4.525 4.340 -0.006 0.000 0.207 139 L C 0.321 177.145 176.870 -0.075 0.000 1.070 139 L CA 0.524 55.350 54.840 -0.023 0.000 0.820 139 L CB -0.072 41.992 42.059 0.009 0.000 0.992 139 L HN 0.644 nan 8.230 nan 0.000 0.466 140 N N -1.450 117.178 118.700 -0.120 0.000 2.431 140 N HA 0.159 4.895 4.740 -0.006 0.000 0.275 140 N C -1.208 174.095 175.510 -0.345 0.000 1.091 140 N CA -0.252 52.629 53.050 -0.282 0.000 0.922 140 N CB 1.749 39.964 38.487 -0.454 0.000 1.666 140 N HN -0.272 nan 8.380 nan 0.000 0.484 141 T N 3.799 118.160 114.554 -0.321 0.000 2.728 141 T HA 0.301 4.647 4.350 -0.006 0.000 0.296 141 T C 0.858 175.338 174.700 -0.368 0.000 0.940 141 T CA -0.094 61.866 62.100 -0.233 0.000 1.013 141 T CB 0.081 68.879 68.868 -0.117 0.000 0.912 141 T HN 0.395 nan 8.240 nan 0.000 0.484 142 F N 1.905 121.762 119.950 -0.155 0.000 2.335 142 F HA 0.190 4.712 4.527 -0.008 0.000 0.296 142 F C 0.369 176.198 175.800 0.048 0.000 1.091 142 F CA 0.046 57.975 58.000 -0.117 0.000 1.399 142 F CB 0.102 38.957 39.000 -0.241 0.000 1.067 142 F HN 0.622 nan 8.300 nan 0.000 0.520 143 Y N -2.820 117.588 120.300 0.181 0.000 2.638 143 Y HA 0.539 5.087 4.550 -0.005 0.000 0.334 143 Y C -0.598 175.361 175.900 0.097 0.000 1.182 143 Y CA -2.081 56.086 58.100 0.111 0.000 1.102 143 Y CB 0.443 38.966 38.460 0.105 0.000 1.343 143 Y HN -0.170 nan 8.280 nan 0.000 0.463 144 S N -1.337 114.506 115.700 0.239 0.000 2.671 144 S HA 0.543 5.010 4.470 -0.006 0.000 0.277 144 S C -1.121 173.573 174.600 0.156 0.000 1.165 144 S CA -0.718 57.585 58.200 0.170 0.000 0.822 144 S CB 1.731 64.994 63.200 0.105 0.000 1.150 144 S HN 0.831 nan 8.310 nan 0.000 0.479 145 D N 0.663 121.143 120.400 0.133 0.000 2.692 145 D HA -0.180 4.456 4.640 -0.006 0.000 0.233 145 D C 0.105 176.473 176.300 0.113 0.000 1.172 145 D CA 1.151 55.218 54.000 0.113 0.000 0.636 145 D CB -0.978 39.876 40.800 0.091 0.000 1.028 145 D HN 0.618 nan 8.370 nan 0.000 0.419 146 R N 0.800 121.379 120.500 0.132 0.000 2.391 146 R HA 0.192 4.529 4.340 -0.006 0.000 0.310 146 R C -0.502 175.859 176.300 0.101 0.000 1.174 146 R CA -0.553 55.610 56.100 0.105 0.000 1.118 146 R CB 0.527 30.883 30.300 0.094 0.000 1.134 146 R HN 0.204 nan 8.270 nan 0.000 0.524 147 Q N 2.841 122.697 119.800 0.095 0.000 2.313 147 Q HA 0.021 4.357 4.340 -0.006 0.000 0.266 147 Q C -0.726 175.358 176.000 0.140 0.000 0.989 147 Q CA -0.064 55.800 55.803 0.102 0.000 0.890 147 Q CB 0.865 29.644 28.738 0.068 0.000 1.200 147 Q HN 0.523 nan 8.270 nan 0.000 0.396 148 H N 2.554 121.638 119.070 0.024 0.000 2.541 148 H HA 0.382 4.934 4.556 -0.006 0.000 0.316 148 H C -1.474 173.861 175.328 0.013 0.000 1.043 148 H CA -0.948 55.110 56.048 0.016 0.000 1.232 148 H CB 0.323 30.095 29.762 0.016 0.000 1.406 148 H HN 0.450 nan 8.280 nan 0.000 0.469 149 I N 8.893 129.351 120.570 -0.186 0.000 2.330 149 I HA 0.274 4.440 4.170 -0.006 0.000 0.286 149 I C -1.863 174.033 176.117 -0.369 0.000 1.025 149 I CA -1.710 59.441 61.300 -0.248 0.000 1.197 149 I CB 0.945 38.892 38.000 -0.089 0.000 1.358 149 I HN 0.604 nan 8.210 nan 0.000 0.467 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.892 63.100 -0.346 0.000 0.800 150 P CB 0.000 31.543 31.700 -0.262 0.000 0.726