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 2vi5_1_G DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.295 176.300 -0.009 0.000 2.045 14 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 14 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 15 A N -0.023 122.794 122.820 -0.005 0.000 2.643 15 A HA 0.383 4.703 4.320 -0.000 0.000 0.295 15 A C 1.216 178.800 177.584 -0.001 0.000 1.065 15 A CA 0.585 52.619 52.037 -0.004 0.000 0.986 15 A CB -0.347 18.652 19.000 -0.001 0.000 1.212 15 A HN 0.565 nan 8.150 nan 0.000 0.516 16 S N -1.111 114.587 115.700 -0.003 0.000 2.423 16 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 16 S C 1.740 176.340 174.600 0.000 0.000 1.014 16 S CA 1.459 59.659 58.200 0.000 0.000 0.965 16 S CB -0.399 62.800 63.200 -0.001 0.000 0.785 16 S HN 0.716 nan 8.310 nan 0.000 0.495 17 G N 1.622 110.419 108.800 -0.005 0.000 2.623 17 G HA2 0.239 4.199 3.960 -0.000 0.000 0.214 17 G HA3 0.239 4.199 3.960 -0.000 0.000 0.214 17 G C 0.573 175.471 174.900 -0.002 0.000 1.138 17 G CA 0.379 45.475 45.100 -0.007 0.000 0.794 17 G HN 0.723 nan 8.290 nan 0.000 0.535 18 V N -1.238 118.678 119.914 0.003 0.000 2.637 18 V HA 0.516 4.636 4.120 -0.000 0.000 0.296 18 V C -0.144 175.971 176.094 0.034 0.000 1.046 18 V CA -1.255 61.053 62.300 0.014 0.000 1.066 18 V CB 0.818 32.649 31.823 0.013 0.000 0.968 18 V HN 0.186 nan 8.190 nan 0.000 0.483 19 R N 3.936 124.466 120.500 0.051 0.000 2.198 19 R HA 0.621 4.961 4.340 -0.000 0.000 0.339 19 R C -0.789 175.638 176.300 0.212 0.000 1.020 19 R CA -0.527 55.640 56.100 0.111 0.000 0.864 19 R CB 1.253 31.567 30.300 0.024 0.000 1.105 19 R HN 0.769 nan 8.270 nan 0.000 0.463 20 L N 2.515 123.854 121.223 0.193 0.000 2.322 20 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 20 L C -0.850 175.970 176.870 -0.084 0.000 1.014 20 L CA -0.276 54.607 54.840 0.072 0.000 0.815 20 L CB 1.726 43.799 42.059 0.025 0.000 1.247 20 L HN 0.715 nan 8.230 nan 0.000 0.421 21 A N 5.986 128.625 122.820 -0.301 0.000 2.350 21 A HA 0.846 5.166 4.320 -0.000 0.000 0.324 21 A C -0.954 176.507 177.584 -0.206 0.000 1.118 21 A CA -0.502 51.248 52.037 -0.479 0.000 0.783 21 A CB 0.806 19.312 19.000 -0.823 0.000 1.236 21 A HN 0.667 nan 8.150 nan 0.000 0.457 22 I N 2.044 122.523 120.570 -0.150 0.000 2.447 22 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 22 I C -0.658 175.420 176.117 -0.064 0.000 1.023 22 I CA -0.834 60.417 61.300 -0.081 0.000 1.083 22 I CB 1.924 39.895 38.000 -0.048 0.000 1.245 22 I HN 0.373 nan 8.210 nan 0.000 0.434 23 V N 6.448 126.334 119.914 -0.047 0.000 2.384 23 V HA 0.863 4.983 4.120 -0.000 0.000 0.287 23 V C -0.297 175.792 176.094 -0.008 0.000 1.020 23 V CA -0.081 62.203 62.300 -0.027 0.000 0.850 23 V CB 1.367 33.175 31.823 -0.025 0.000 0.987 23 V HN 0.813 nan 8.190 nan 0.000 0.436 24 A N 5.266 128.088 122.820 0.004 0.000 2.343 24 A HA 0.809 5.129 4.320 -0.000 0.000 0.308 24 A C 0.114 177.720 177.584 0.037 0.000 1.092 24 A CA -0.077 51.972 52.037 0.020 0.000 0.751 24 A CB 1.543 20.556 19.000 0.020 0.000 1.203 24 A HN 1.385 nan 8.150 nan 0.000 0.452 25 S N 1.604 117.337 115.700 0.054 0.000 2.617 25 S HA 0.407 4.877 4.470 -0.000 0.000 0.259 25 S C 0.671 175.334 174.600 0.105 0.000 1.301 25 S CA 0.375 58.626 58.200 0.086 0.000 0.984 25 S CB 1.063 64.323 63.200 0.099 0.000 0.954 25 S HN 0.718 nan 8.310 nan 0.000 0.572 26 S N -1.510 114.272 115.700 0.136 0.000 2.549 26 S HA 0.178 4.648 4.470 -0.000 0.000 0.225 26 S C -0.432 174.220 174.600 0.087 0.000 1.039 26 S CA -0.570 57.685 58.200 0.090 0.000 0.942 26 S CB -0.229 62.996 63.200 0.042 0.000 0.881 26 S HN 0.724 nan 8.310 nan 0.000 0.503 27 W N 5.232 126.506 121.300 -0.044 0.000 2.712 27 W HA 0.153 4.813 4.660 -0.000 0.000 0.345 27 W C 0.193 176.621 176.519 -0.152 0.000 1.424 27 W CA 1.147 58.396 57.345 -0.160 0.000 1.375 27 W CB -0.533 28.835 29.460 -0.153 0.000 1.483 27 W HN 0.397 nan 8.180 nan 0.000 0.561 28 H N 1.879 121.015 119.070 0.109 0.000 3.264 28 H HA -0.129 4.427 4.556 -0.000 0.000 0.351 28 H C 1.346 176.702 175.328 0.046 0.000 1.363 28 H CA 0.391 56.488 56.048 0.082 0.000 1.313 28 H CB -1.480 28.367 29.762 0.143 0.000 1.457 28 H HN 0.718 nan 8.280 nan 0.000 0.462 29 G N 1.009 109.848 108.800 0.065 0.000 2.513 29 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.219 29 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.219 29 G C 1.637 176.567 174.900 0.051 0.000 1.160 29 G CA 1.237 46.360 45.100 0.039 0.000 0.767 29 G HN 0.490 nan 8.290 nan 0.000 0.571 30 K N -0.133 120.298 120.400 0.052 0.000 2.032 30 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 30 K C 2.520 179.148 176.600 0.046 0.000 1.048 30 K CA 1.376 57.687 56.287 0.040 0.000 0.927 30 K CB -0.220 32.301 32.500 0.034 0.000 0.712 30 K HN 0.362 nan 8.250 nan 0.000 0.441 31 I N 0.564 121.174 120.570 0.067 0.000 2.353 31 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 31 I C 2.438 178.593 176.117 0.063 0.000 1.119 31 I CA 0.733 62.069 61.300 0.059 0.000 1.417 31 I CB -0.369 37.665 38.000 0.057 0.000 1.078 31 I HN 0.210 nan 8.210 nan 0.000 0.421 32 C N 0.264 119.615 119.300 0.085 0.000 2.440 32 C HA -0.153 4.307 4.460 -0.000 0.000 0.278 32 C C 2.600 177.618 174.990 0.047 0.000 1.295 32 C CA 0.949 60.011 59.018 0.074 0.000 1.738 32 C CB -0.835 26.960 27.740 0.092 0.000 1.987 32 C HN 0.524 nan 8.230 nan 0.000 0.492 33 D N 0.659 121.083 120.400 0.039 0.000 2.144 33 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 33 D C 2.211 178.524 176.300 0.021 0.000 0.978 33 D CA 1.494 55.509 54.000 0.026 0.000 0.833 33 D CB -0.170 40.642 40.800 0.021 0.000 0.961 33 D HN 0.410 nan 8.370 nan 0.000 0.470 34 A N 0.245 123.079 122.820 0.023 0.000 1.898 34 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 34 A C 2.488 180.083 177.584 0.017 0.000 1.181 34 A CA 0.923 52.971 52.037 0.018 0.000 0.620 34 A CB -0.760 18.251 19.000 0.018 0.000 0.819 34 A HN 0.324 nan 8.150 nan 0.000 0.442 35 L N -1.115 120.121 121.223 0.022 0.000 2.046 35 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 35 L C 2.531 179.409 176.870 0.014 0.000 1.077 35 L CA 1.118 55.969 54.840 0.019 0.000 0.747 35 L CB -0.494 41.581 42.059 0.026 0.000 0.896 35 L HN 0.442 nan 8.230 nan 0.000 0.432 36 L N 0.065 121.297 121.223 0.015 0.000 2.093 36 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 36 L C 2.033 178.907 176.870 0.007 0.000 1.085 36 L CA 1.814 56.660 54.840 0.010 0.000 0.755 36 L CB -0.656 41.410 42.059 0.011 0.000 0.904 36 L HN 0.207 nan 8.230 nan 0.000 0.435 37 D N -0.811 119.594 120.400 0.009 0.000 2.104 37 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 37 D C 2.161 178.464 176.300 0.005 0.000 0.994 37 D CA 1.464 55.468 54.000 0.007 0.000 0.830 37 D CB -0.413 40.392 40.800 0.008 0.000 0.959 37 D HN 0.394 nan 8.370 nan 0.000 0.452 38 G N 0.025 108.828 108.800 0.006 0.000 2.422 38 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 38 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 38 G C 1.704 176.606 174.900 0.003 0.000 1.146 38 G CA 1.241 46.344 45.100 0.005 0.000 0.769 38 G HN 0.441 nan 8.290 nan 0.000 0.547 39 A N 0.819 123.641 122.820 0.003 0.000 1.877 39 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 39 A C 2.431 180.014 177.584 -0.001 0.000 1.186 39 A CA 1.571 53.608 52.037 -0.000 0.000 0.620 39 A CB -0.413 18.585 19.000 -0.003 0.000 0.822 39 A HN 0.324 nan 8.150 nan 0.000 0.443 40 R N -0.354 120.146 120.500 -0.000 0.000 2.096 40 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 40 R C 2.208 178.509 176.300 0.002 0.000 1.127 40 R CA 1.647 57.747 56.100 0.001 0.000 0.968 40 R CB -0.249 30.052 30.300 0.002 0.000 0.861 40 R HN 0.513 nan 8.270 nan 0.000 0.440 41 K N 0.021 120.422 120.400 0.002 0.000 2.057 41 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 41 K C 2.061 178.662 176.600 0.002 0.000 1.050 41 K CA 1.088 57.377 56.287 0.002 0.000 0.935 41 K CB -0.019 32.483 32.500 0.003 0.000 0.715 41 K HN -0.016 nan 8.250 nan 0.000 0.439 42 V N 1.434 121.349 119.914 0.002 0.000 2.295 42 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 42 V C 2.339 178.434 176.094 0.002 0.000 1.049 42 V CA 2.052 64.353 62.300 0.001 0.000 1.024 42 V CB -0.639 31.184 31.823 0.001 0.000 0.648 42 V HN 0.359 nan 8.190 nan 0.000 0.447 43 A N 0.088 122.909 122.820 0.002 0.000 1.883 43 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 43 A C 2.422 180.008 177.584 0.004 0.000 1.186 43 A CA 2.346 54.385 52.037 0.003 0.000 0.624 43 A CB -0.910 18.091 19.000 0.003 0.000 0.822 43 A HN 0.590 nan 8.150 nan 0.000 0.444 44 A N -0.722 122.100 122.820 0.004 0.000 1.972 44 A HA 0.150 4.470 4.320 -0.000 0.000 0.219 44 A C 2.361 179.947 177.584 0.003 0.000 1.169 44 A CA 1.827 53.867 52.037 0.004 0.000 0.635 44 A CB -1.271 17.731 19.000 0.004 0.000 0.810 44 A HN 0.776 nan 8.150 nan 0.000 0.446 45 G N -1.437 107.364 108.800 0.003 0.000 2.443 45 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 45 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 45 G C 1.181 176.082 174.900 0.002 0.000 1.131 45 G CA 1.281 46.382 45.100 0.002 0.000 0.775 45 G HN 0.520 nan 8.290 nan 0.000 0.547 46 C N 0.545 119.846 119.300 0.002 0.000 2.673 46 C HA 0.540 5.000 4.460 -0.000 0.000 0.274 46 C C 1.963 176.954 174.990 0.002 0.000 1.276 46 C CA -0.075 58.944 59.018 0.002 0.000 1.701 46 C CB -0.945 26.796 27.740 0.002 0.000 1.836 46 C HN 0.772 nan 8.230 nan 0.000 0.596 47 G N 0.753 109.555 108.800 0.003 0.000 2.131 47 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.223 47 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.223 47 G C -0.161 174.742 174.900 0.006 0.000 0.990 47 G CA -0.340 44.762 45.100 0.004 0.000 0.671 47 G HN 0.512 nan 8.290 nan 0.000 0.521 48 L N 0.960 122.187 121.223 0.008 0.000 2.356 48 L HA 0.391 4.731 4.340 -0.000 0.000 0.264 48 L C 0.463 177.340 176.870 0.011 0.000 1.029 48 L CA -0.919 53.928 54.840 0.012 0.000 0.897 48 L CB 1.077 43.145 42.059 0.015 0.000 1.256 48 L HN -0.054 nan 8.230 nan 0.000 0.444 49 D N 0.412 120.818 120.400 0.011 0.000 2.194 49 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 49 D C 0.367 176.674 176.300 0.012 0.000 0.964 49 D CA 1.348 55.353 54.000 0.009 0.000 0.846 49 D CB 0.622 41.427 40.800 0.008 0.000 0.962 49 D HN 0.409 nan 8.370 nan 0.000 0.490 50 D N 1.004 121.414 120.400 0.016 0.000 2.412 50 D HA 0.168 4.808 4.640 -0.000 0.000 0.276 50 D C -2.363 173.955 176.300 0.031 0.000 1.196 50 D CA -1.313 52.699 54.000 0.020 0.000 0.905 50 D CB 1.695 42.507 40.800 0.021 0.000 1.081 50 D HN 0.005 nan 8.370 nan 0.000 0.502 51 P HA 0.186 nan 4.420 nan 0.000 0.276 51 P C -0.221 177.086 177.300 0.012 0.000 1.244 51 P CA -0.323 62.790 63.100 0.022 0.000 0.801 51 P CB 0.877 32.574 31.700 -0.004 0.000 1.006 52 T N 1.188 115.742 114.554 -0.001 0.000 2.751 52 T HA 0.208 4.558 4.350 -0.000 0.000 0.290 52 T C 0.212 174.864 174.700 -0.079 0.000 0.919 52 T CA -0.041 62.044 62.100 -0.025 0.000 1.136 52 T CB -0.245 68.603 68.868 -0.032 0.000 0.875 52 T HN 0.106 nan 8.240 nan 0.000 0.532 53 V N 5.445 125.339 119.914 -0.033 0.000 2.384 53 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 53 V C 0.020 176.102 176.094 -0.020 0.000 1.020 53 V CA -0.681 61.600 62.300 -0.032 0.000 0.850 53 V CB 1.630 33.444 31.823 -0.015 0.000 0.987 53 V HN 0.631 nan 8.190 nan 0.000 0.436 54 V N 5.764 125.664 119.914 -0.024 0.000 2.604 54 V HA 0.655 4.775 4.120 -0.000 0.000 0.305 54 V C -0.276 175.817 176.094 -0.002 0.000 1.043 54 V CA -0.948 61.346 62.300 -0.010 0.000 0.888 54 V CB 2.280 34.095 31.823 -0.013 0.000 0.995 54 V HN 0.728 nan 8.190 nan 0.000 0.429 55 R N 2.678 123.183 120.500 0.007 0.000 2.460 55 R HA 0.763 5.103 4.340 -0.000 0.000 0.303 55 R C -0.593 175.721 176.300 0.023 0.000 0.968 55 R CA -0.473 55.637 56.100 0.016 0.000 0.889 55 R CB 1.785 32.095 30.300 0.017 0.000 1.123 55 R HN 0.675 nan 8.270 nan 0.000 0.455 56 V N -0.152 119.783 119.914 0.034 0.000 3.113 56 V HA 0.423 4.543 4.120 -0.000 0.000 0.316 56 V C 0.906 177.045 176.094 0.075 0.000 1.125 56 V CA -0.964 61.363 62.300 0.045 0.000 1.026 56 V CB 1.781 33.627 31.823 0.037 0.000 1.080 56 V HN 0.570 nan 8.190 nan 0.000 0.444 57 L N 1.875 123.156 121.223 0.097 0.000 2.034 57 L HA 0.571 4.911 4.340 -0.000 0.000 0.203 57 L C 1.165 178.211 176.870 0.292 0.000 1.074 57 L CA 2.370 57.311 54.840 0.168 0.000 0.748 57 L CB -0.502 41.657 42.059 0.167 0.000 0.905 57 L HN 1.063 nan 8.230 nan 0.000 0.439 58 G N -3.282 105.632 108.800 0.190 0.000 2.685 58 G HA2 0.483 4.443 3.960 -0.000 0.000 0.298 58 G HA3 0.483 4.443 3.960 -0.000 0.000 0.298 58 G C 0.321 175.223 174.900 0.003 0.000 1.277 58 G CA -0.079 45.065 45.100 0.072 0.000 0.986 58 G HN 0.313 nan 8.290 nan 0.000 0.487 59 A N -0.341 122.443 122.820 -0.062 0.000 2.015 59 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 59 A C 2.154 179.699 177.584 -0.065 0.000 1.163 59 A CA 0.945 52.949 52.037 -0.055 0.000 0.646 59 A CB -0.411 18.540 19.000 -0.082 0.000 0.806 59 A HN 0.556 nan 8.150 nan 0.000 0.448 60 I N -0.616 119.904 120.570 -0.084 0.000 2.493 60 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 60 I C 1.890 177.988 176.117 -0.031 0.000 1.160 60 I CA 1.140 62.401 61.300 -0.065 0.000 1.445 60 I CB -0.173 37.785 38.000 -0.069 0.000 1.086 60 I HN 0.260 nan 8.210 nan 0.000 0.433 61 E N 0.543 120.734 120.200 -0.015 0.000 2.435 61 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 61 E C 1.988 178.588 176.600 0.000 0.000 1.029 61 E CA 0.385 56.786 56.400 0.002 0.000 0.865 61 E CB -0.015 29.698 29.700 0.021 0.000 0.833 61 E HN 0.448 nan 8.360 nan 0.000 0.510 62 I N 1.058 121.624 120.570 -0.007 0.000 2.142 62 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 62 I C -0.782 175.329 176.117 -0.010 0.000 1.078 62 I CA 1.079 62.374 61.300 -0.007 0.000 1.343 62 I CB -1.193 36.800 38.000 -0.012 0.000 1.046 62 I HN 0.099 nan 8.210 nan 0.000 0.405 63 P HA -0.177 nan 4.420 nan 0.000 0.216 63 P C 1.987 179.283 177.300 -0.005 0.000 1.153 63 P CA 1.235 64.328 63.100 -0.012 0.000 0.858 63 P CB 0.012 31.702 31.700 -0.016 0.000 0.789 64 V N -0.653 119.259 119.914 -0.003 0.000 2.515 64 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 64 V C 2.110 178.207 176.094 0.005 0.000 1.058 64 V CA 1.640 63.941 62.300 0.002 0.000 1.064 64 V CB -0.689 31.136 31.823 0.003 0.000 0.675 64 V HN -0.089 nan 8.190 nan 0.000 0.461 65 V N 0.109 120.025 119.914 0.004 0.000 2.407 65 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 65 V C 2.728 178.823 176.094 0.002 0.000 1.041 65 V CA 1.592 63.895 62.300 0.005 0.000 1.040 65 V CB -0.871 30.954 31.823 0.003 0.000 0.671 65 V HN 0.589 nan 8.190 nan 0.000 0.455 66 A N -0.555 122.263 122.820 -0.004 0.000 1.940 66 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 66 A C 2.243 179.831 177.584 0.006 0.000 1.176 66 A CA 2.212 54.245 52.037 -0.007 0.000 0.631 66 A CB -0.535 18.459 19.000 -0.010 0.000 0.814 66 A HN 0.601 nan 8.150 nan 0.000 0.446 67 Q N -0.838 118.967 119.800 0.008 0.000 2.084 67 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 67 Q C 2.030 178.045 176.000 0.024 0.000 0.978 67 Q CA 1.883 57.694 55.803 0.014 0.000 0.844 67 Q CB -0.121 28.622 28.738 0.009 0.000 0.898 67 Q HN 0.649 nan 8.270 nan 0.000 0.426 68 E N 0.471 120.686 120.200 0.025 0.000 2.072 68 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 68 E C 1.944 178.581 176.600 0.062 0.000 0.985 68 E CA 1.170 57.590 56.400 0.035 0.000 0.801 68 E CB -0.300 29.417 29.700 0.029 0.000 0.750 68 E HN 0.447 nan 8.360 nan 0.000 0.452 69 L N -0.152 121.109 121.223 0.062 0.000 2.141 69 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 69 L C 2.416 179.396 176.870 0.184 0.000 1.094 69 L CA 0.973 55.881 54.840 0.114 0.000 0.763 69 L CB -0.539 41.507 42.059 -0.021 0.000 0.908 69 L HN 0.180 nan 8.230 nan 0.000 0.437 70 A N 0.085 122.961 122.820 0.092 0.000 2.121 70 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 70 A C 2.309 179.937 177.584 0.073 0.000 1.154 70 A CA 1.048 53.134 52.037 0.082 0.000 0.679 70 A CB -0.438 18.588 19.000 0.042 0.000 0.795 70 A HN 0.347 nan 8.150 nan 0.000 0.458 71 R N -0.965 119.574 120.500 0.065 0.000 2.235 71 R HA -0.002 4.338 4.340 -0.000 0.000 0.213 71 R C 1.330 177.636 176.300 0.010 0.000 1.059 71 R CA 1.283 57.403 56.100 0.034 0.000 0.997 71 R CB -0.173 30.143 30.300 0.027 0.000 0.884 71 R HN 0.688 nan 8.270 nan 0.000 0.462 72 N N -0.677 118.031 118.700 0.013 0.000 2.143 72 N HA 0.027 4.767 4.740 -0.000 0.000 0.229 72 N C -1.014 174.276 175.510 -0.368 0.000 1.294 72 N CA -0.092 52.873 53.050 -0.141 0.000 0.883 72 N CB 0.637 39.029 38.487 -0.159 0.000 1.148 72 N HN 0.100 nan 8.380 nan 0.000 0.511 73 H N -0.906 118.165 119.070 0.001 0.000 2.851 73 H HA 0.255 4.811 4.556 0.000 0.000 0.372 73 H C -0.390 174.937 175.328 -0.001 0.000 1.158 73 H CA -0.664 55.384 56.048 0.000 0.000 1.159 73 H CB 1.709 31.471 29.762 0.001 0.000 1.757 73 H HN -0.051 nan 8.280 nan 0.000 0.546 74 D N 0.694 121.164 120.400 0.117 0.000 2.277 74 D HA 0.202 4.842 4.640 -0.000 0.000 0.208 74 D C 0.152 176.487 176.300 0.058 0.000 0.962 74 D CA 0.813 54.850 54.000 0.061 0.000 0.865 74 D CB 0.496 41.318 40.800 0.037 0.000 0.939 74 D HN 0.505 nan 8.370 nan 0.000 0.510 75 A N -0.114 122.752 122.820 0.075 0.000 2.547 75 A HA 0.582 4.902 4.320 -0.000 0.000 0.297 75 A C -1.324 176.268 177.584 0.015 0.000 1.056 75 A CA -0.604 51.455 52.037 0.037 0.000 0.688 75 A CB 1.722 20.735 19.000 0.022 0.000 1.282 75 A HN -0.110 nan 8.150 nan 0.000 0.400 76 V N 1.594 121.504 119.914 -0.007 0.000 2.588 76 V HA 0.537 4.657 4.120 -0.000 0.000 0.304 76 V C -0.487 175.588 176.094 -0.031 0.000 1.042 76 V CA -0.656 61.620 62.300 -0.040 0.000 0.877 76 V CB 1.722 33.524 31.823 -0.035 0.000 0.996 76 V HN 0.720 nan 8.190 nan 0.000 0.425 77 V N 3.768 123.657 119.914 -0.041 0.000 2.370 77 V HA 0.705 4.825 4.120 -0.000 0.000 0.279 77 V C 0.529 176.608 176.094 -0.026 0.000 1.029 77 V CA -0.455 61.829 62.300 -0.027 0.000 0.870 77 V CB 1.532 33.341 31.823 -0.023 0.000 0.984 77 V HN 0.998 nan 8.190 nan 0.000 0.451 78 A N 7.067 129.877 122.820 -0.018 0.000 2.260 78 A HA 0.824 5.144 4.320 -0.000 0.000 0.308 78 A C -0.639 176.942 177.584 -0.005 0.000 1.254 78 A CA -0.334 51.695 52.037 -0.013 0.000 0.874 78 A CB 0.217 19.208 19.000 -0.015 0.000 1.153 78 A HN 0.810 nan 8.150 nan 0.000 0.527 79 L N 2.486 123.710 121.223 0.002 0.000 2.362 79 L HA 0.871 5.211 4.340 -0.000 0.000 0.271 79 L C 0.493 177.380 176.870 0.029 0.000 1.002 79 L CA -0.420 54.429 54.840 0.014 0.000 0.818 79 L CB 2.476 44.544 42.059 0.015 0.000 1.298 79 L HN 0.916 nan 8.230 nan 0.000 0.420 80 G N 1.297 110.121 108.800 0.041 0.000 2.466 80 G HA2 0.534 4.494 3.960 -0.000 0.000 0.291 80 G HA3 0.534 4.494 3.960 -0.000 0.000 0.291 80 G C -2.132 172.821 174.900 0.088 0.000 1.460 80 G CA -0.458 44.683 45.100 0.069 0.000 0.791 80 G HN 0.263 nan 8.290 nan 0.000 0.505 81 V N 0.354 120.357 119.914 0.148 0.000 2.447 81 V HA 0.549 4.669 4.120 -0.000 0.000 0.292 81 V C -0.404 175.837 176.094 0.244 0.000 1.021 81 V CA -0.689 61.716 62.300 0.175 0.000 0.850 81 V CB 1.461 33.404 31.823 0.200 0.000 1.005 81 V HN 0.736 nan 8.190 nan 0.000 0.426 82 V N 6.433 126.451 119.914 0.172 0.000 2.334 82 V HA 0.543 4.663 4.120 -0.000 0.000 0.281 82 V C -0.197 176.104 176.094 0.345 0.000 1.016 82 V CA -0.358 62.072 62.300 0.216 0.000 0.832 82 V CB 1.495 33.344 31.823 0.044 0.000 0.999 82 V HN 0.704 nan 8.190 nan 0.000 0.439 83 I N 4.261 124.995 120.570 0.272 0.000 2.377 83 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 83 I C 0.591 176.732 176.117 0.039 0.000 0.987 83 I CA -0.596 60.751 61.300 0.078 0.000 1.185 83 I CB 1.474 39.420 38.000 -0.091 0.000 1.341 83 I HN 0.532 nan 8.210 nan 0.000 0.455 84 R N 3.935 124.175 120.500 -0.434 0.000 2.522 84 R HA 0.244 4.584 4.340 -0.000 0.000 0.284 84 R C 0.369 176.584 176.300 -0.141 0.000 1.032 84 R CA 0.302 56.080 56.100 -0.538 0.000 1.049 84 R CB 0.578 30.314 30.300 -0.940 0.000 0.956 84 R HN 0.917 nan 8.270 nan 0.000 0.422 85 G N 2.040 110.840 108.800 0.000 0.000 3.075 85 G HA2 0.019 3.979 3.960 -0.000 0.000 0.156 85 G HA3 0.019 3.979 3.960 -0.000 0.000 0.156 85 G C 0.053 174.971 174.900 0.031 0.000 1.403 85 G CA -0.215 44.916 45.100 0.051 0.000 1.033 85 G HN 0.670 nan 8.290 nan 0.000 0.589 86 Q N -0.638 119.198 119.800 0.059 0.000 2.391 86 Q HA 0.152 4.492 4.340 -0.000 0.000 0.211 86 Q C 1.019 177.055 176.000 0.060 0.000 0.908 86 Q CA 0.720 56.550 55.803 0.046 0.000 0.920 86 Q CB 0.479 29.244 28.738 0.045 0.000 1.056 86 Q HN 0.550 nan 8.270 nan 0.000 0.523 87 T N -2.517 112.093 114.554 0.094 0.000 2.952 87 T HA 0.332 4.682 4.350 -0.000 0.000 0.286 87 T C -2.233 172.566 174.700 0.165 0.000 1.024 87 T CA -2.066 60.106 62.100 0.120 0.000 1.029 87 T CB 1.223 70.165 68.868 0.124 0.000 1.094 87 T HN -0.243 nan 8.240 nan 0.000 0.515 88 P HA 0.009 nan 4.420 nan 0.000 0.239 88 P C 1.079 178.568 177.300 0.315 0.000 1.184 88 P CA 0.510 63.743 63.100 0.222 0.000 0.760 88 P CB -0.314 31.562 31.700 0.294 0.000 0.884 89 H N -1.332 117.871 119.070 0.222 0.000 2.422 89 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 89 H C 1.720 177.135 175.328 0.145 0.000 1.098 89 H CA 0.889 57.065 56.048 0.214 0.000 1.315 89 H CB -0.243 29.586 29.762 0.111 0.000 1.382 89 H HN 0.112 nan 8.280 nan 0.000 0.523 90 F N 2.056 121.982 119.950 -0.039 0.000 2.091 90 F HA -0.262 4.265 4.527 0.001 0.000 0.299 90 F C 1.954 177.641 175.800 -0.189 0.000 1.103 90 F CA 2.032 59.953 58.000 -0.132 0.000 1.228 90 F CB -0.389 38.568 39.000 -0.072 0.000 0.984 90 F HN 0.117 nan 8.300 nan 0.000 0.477 91 D N -0.611 119.650 120.400 -0.231 0.000 2.123 91 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 91 D C 2.077 178.048 176.300 -0.549 0.000 0.992 91 D CA 1.878 55.592 54.000 -0.478 0.000 0.833 91 D CB -0.685 39.789 40.800 -0.544 0.000 0.954 91 D HN 0.418 nan 8.370 nan 0.000 0.455 92 Y N 0.175 120.371 120.300 -0.173 0.000 2.395 92 Y HA -0.016 4.534 4.550 -0.000 0.000 0.293 92 Y C 2.448 178.202 175.900 -0.242 0.000 1.123 92 Y CA 0.084 58.090 58.100 -0.157 0.000 1.227 92 Y CB -0.580 37.844 38.460 -0.060 0.000 1.012 92 Y HN -0.167 nan 8.280 nan 0.000 0.552 93 V N -1.358 118.389 119.914 -0.278 0.000 2.307 93 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 93 V C 2.224 178.134 176.094 -0.306 0.000 1.045 93 V CA 1.784 63.881 62.300 -0.339 0.000 1.024 93 V CB -0.834 30.702 31.823 -0.477 0.000 0.651 93 V HN 0.521 nan 8.190 nan 0.000 0.449 94 C N -0.114 118.927 119.300 -0.431 0.000 2.440 94 C HA -0.112 4.348 4.460 -0.000 0.000 0.278 94 C C 2.470 177.314 174.990 -0.243 0.000 1.295 94 C CA 0.540 59.324 59.018 -0.390 0.000 1.738 94 C CB -1.047 26.335 27.740 -0.596 0.000 1.987 94 C HN 0.586 nan 8.230 nan 0.000 0.492 95 D N 1.264 121.535 120.400 -0.214 0.000 2.097 95 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 95 D C 2.322 178.576 176.300 -0.078 0.000 0.989 95 D CA 1.793 55.722 54.000 -0.118 0.000 0.827 95 D CB -0.502 40.258 40.800 -0.066 0.000 0.966 95 D HN 0.470 nan 8.370 nan 0.000 0.456 96 A N 0.361 123.136 122.820 -0.075 0.000 1.902 96 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 96 A C 2.505 180.050 177.584 -0.064 0.000 1.181 96 A CA 1.335 53.339 52.037 -0.056 0.000 0.623 96 A CB -0.766 18.201 19.000 -0.055 0.000 0.818 96 A HN 0.148 nan 8.150 nan 0.000 0.443 97 V N -0.326 119.533 119.914 -0.091 0.000 2.261 97 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 97 V C 2.754 178.810 176.094 -0.064 0.000 1.047 97 V CA 2.509 64.761 62.300 -0.079 0.000 1.015 97 V CB -1.369 30.394 31.823 -0.100 0.000 0.642 97 V HN 0.604 nan 8.190 nan 0.000 0.446 98 T N -0.677 113.832 114.554 -0.075 0.000 2.635 98 T HA -0.345 4.005 4.350 -0.000 0.000 0.267 98 T C 1.928 176.603 174.700 -0.041 0.000 1.040 98 T CA 2.209 64.274 62.100 -0.058 0.000 1.156 98 T CB -0.306 68.521 68.868 -0.067 0.000 0.863 98 T HN 0.517 nan 8.240 nan 0.000 0.430 99 Q N 0.126 119.903 119.800 -0.039 0.000 2.096 99 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 99 Q C 2.561 178.548 176.000 -0.022 0.000 0.982 99 Q CA 1.716 57.503 55.803 -0.026 0.000 0.850 99 Q CB -0.522 28.203 28.738 -0.021 0.000 0.901 99 Q HN 0.597 nan 8.270 nan 0.000 0.422 100 G N 0.690 109.474 108.800 -0.026 0.000 2.414 100 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 100 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 100 G C 1.375 176.264 174.900 -0.018 0.000 1.188 100 G CA 0.722 45.810 45.100 -0.021 0.000 0.783 100 G HN 0.297 nan 8.290 nan 0.000 0.537 101 L N 0.479 121.689 121.223 -0.022 0.000 2.056 101 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 101 L C 3.176 180.038 176.870 -0.014 0.000 1.078 101 L CA 1.523 56.353 54.840 -0.018 0.000 0.749 101 L CB -0.964 41.081 42.059 -0.022 0.000 0.901 101 L HN 0.183 nan 8.230 nan 0.000 0.433 102 T N -0.807 113.737 114.554 -0.016 0.000 2.746 102 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 102 T C 2.075 176.771 174.700 -0.008 0.000 1.039 102 T CA 1.122 63.215 62.100 -0.012 0.000 1.142 102 T CB -0.210 68.650 68.868 -0.014 0.000 0.866 102 T HN 0.228 nan 8.240 nan 0.000 0.444 103 R N 0.656 121.151 120.500 -0.009 0.000 2.073 103 R HA -0.070 4.269 4.340 -0.000 0.000 0.234 103 R C 2.416 178.714 176.300 -0.003 0.000 1.134 103 R CA 1.238 57.335 56.100 -0.005 0.000 0.952 103 R CB -0.728 29.568 30.300 -0.006 0.000 0.850 103 R HN 0.273 nan 8.270 nan 0.000 0.433 104 V N 1.294 121.206 119.914 -0.003 0.000 2.332 104 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 104 V C 2.546 178.642 176.094 0.003 0.000 1.055 104 V CA 2.193 64.493 62.300 0.000 0.000 1.038 104 V CB -0.646 31.177 31.823 -0.001 0.000 0.651 104 V HN 0.568 nan 8.190 nan 0.000 0.450 105 S N 0.111 115.812 115.700 0.000 0.000 2.370 105 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 105 S C 1.938 176.540 174.600 0.004 0.000 1.033 105 S CA 1.716 59.917 58.200 0.002 0.000 1.011 105 S CB -0.608 62.591 63.200 -0.000 0.000 0.852 105 S HN 0.527 nan 8.310 nan 0.000 0.457 106 L N 0.981 122.206 121.223 0.002 0.000 2.209 106 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 106 L C 2.333 179.205 176.870 0.004 0.000 1.094 106 L CA 1.037 55.878 54.840 0.002 0.000 0.790 106 L CB -0.598 41.461 42.059 0.001 0.000 0.932 106 L HN 0.206 nan 8.230 nan 0.000 0.447 107 D N 0.037 120.439 120.400 0.003 0.000 2.117 107 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 107 D C 2.258 178.562 176.300 0.007 0.000 0.987 107 D CA 1.835 55.838 54.000 0.004 0.000 0.829 107 D CB 0.043 40.846 40.800 0.004 0.000 0.961 107 D HN 0.302 nan 8.370 nan 0.000 0.460 108 S N -1.369 114.337 115.700 0.009 0.000 2.535 108 S HA 0.118 4.588 4.470 -0.000 0.000 0.214 108 S C 0.686 175.293 174.600 0.012 0.000 0.980 108 S CA 0.086 58.293 58.200 0.012 0.000 0.907 108 S CB 0.395 63.605 63.200 0.017 0.000 0.790 108 S HN -0.030 nan 8.310 nan 0.000 0.510 109 S N 1.059 116.765 115.700 0.010 0.000 3.631 109 S HA -0.119 4.351 4.470 -0.000 0.000 0.366 109 S C -0.160 174.448 174.600 0.013 0.000 0.993 109 S CA 0.945 59.151 58.200 0.010 0.000 1.167 109 S CB -2.133 61.073 63.200 0.010 0.000 0.909 109 S HN 0.777 nan 8.310 nan 0.000 0.478 110 T N 2.240 116.803 114.554 0.014 0.000 2.881 110 T HA 0.499 4.849 4.350 -0.000 0.000 0.290 110 T C -2.891 171.817 174.700 0.013 0.000 1.000 110 T CA -1.501 60.609 62.100 0.018 0.000 0.978 110 T CB 1.931 70.815 68.868 0.026 0.000 0.997 110 T HN -0.194 nan 8.240 nan 0.000 0.443 111 P HA 0.182 nan 4.420 nan 0.000 0.265 111 P C -0.699 176.604 177.300 0.004 0.000 1.222 111 P CA -0.260 62.844 63.100 0.007 0.000 0.767 111 P CB 0.104 31.808 31.700 0.007 0.000 0.801 112 I N 2.981 123.551 120.570 -0.000 0.000 2.388 112 I HA 0.332 4.502 4.170 -0.000 0.000 0.281 112 I C 0.666 176.778 176.117 -0.008 0.000 1.046 112 I CA -1.334 59.963 61.300 -0.005 0.000 1.187 112 I CB 0.356 38.352 38.000 -0.006 0.000 1.351 112 I HN 0.253 nan 8.210 nan 0.000 0.472 113 A N 5.651 128.466 122.820 -0.008 0.000 2.440 113 A HA 0.233 4.553 4.320 -0.000 0.000 0.251 113 A C 0.460 178.038 177.584 -0.010 0.000 1.089 113 A CA -0.249 51.783 52.037 -0.008 0.000 0.779 113 A CB 0.123 19.119 19.000 -0.007 0.000 1.022 113 A HN 0.671 nan 8.150 nan 0.000 0.492 114 N N 2.202 120.896 118.700 -0.010 0.000 2.558 114 N HA 0.271 5.011 4.740 -0.000 0.000 0.233 114 N C 0.477 175.982 175.510 -0.007 0.000 1.038 114 N CA 0.358 53.401 53.050 -0.012 0.000 0.934 114 N CB 0.913 39.391 38.487 -0.016 0.000 1.175 114 N HN 0.679 nan 8.380 nan 0.000 0.512 115 G N 2.041 110.839 108.800 -0.004 0.000 3.820 115 G HA2 0.164 4.124 3.960 -0.000 0.000 0.293 115 G HA3 0.164 4.124 3.960 -0.000 0.000 0.293 115 G C -0.075 174.829 174.900 0.008 0.000 1.152 115 G CA -0.173 44.929 45.100 0.002 0.000 0.921 115 G HN 0.347 nan 8.290 nan 0.000 0.544 116 V N 2.185 122.100 119.914 0.002 0.000 2.368 116 V HA 0.257 4.377 4.120 -0.000 0.000 0.266 116 V C 0.440 176.541 176.094 0.012 0.000 1.045 116 V CA -0.565 61.739 62.300 0.006 0.000 0.899 116 V CB 1.020 32.834 31.823 -0.014 0.000 1.006 116 V HN 0.227 nan 8.190 nan 0.000 0.470 117 L N 5.373 126.615 121.223 0.032 0.000 2.410 117 L HA 0.347 4.687 4.340 -0.000 0.000 0.273 117 L C 0.691 177.606 176.870 0.075 0.000 1.152 117 L CA 0.142 55.009 54.840 0.044 0.000 0.855 117 L CB 0.876 42.961 42.059 0.043 0.000 1.129 117 L HN 0.781 nan 8.230 nan 0.000 0.463 118 T N -1.159 113.455 114.554 0.100 0.000 3.060 118 T HA 0.438 4.788 4.350 -0.000 0.000 0.367 118 T C -0.125 174.752 174.700 0.295 0.000 1.229 118 T CA -0.752 61.484 62.100 0.227 0.000 1.104 118 T CB 0.793 69.720 68.868 0.098 0.000 1.083 118 T HN 0.651 nan 8.240 nan 0.000 0.524 119 T N 0.319 115.005 114.554 0.219 0.000 2.932 119 T HA 0.496 4.846 4.350 -0.000 0.000 0.289 119 T C 0.693 175.259 174.700 -0.224 0.000 1.039 119 T CA -0.925 61.179 62.100 0.007 0.000 1.024 119 T CB 1.623 70.479 68.868 -0.020 0.000 1.090 119 T HN 0.170 nan 8.240 nan 0.000 0.496 120 N N 0.870 119.437 118.700 -0.222 0.000 2.250 120 N HA 0.084 4.824 4.740 -0.000 0.000 0.181 120 N C 0.971 176.357 175.510 -0.206 0.000 1.017 120 N CA 1.190 54.066 53.050 -0.291 0.000 0.866 120 N CB -0.085 38.287 38.487 -0.191 0.000 0.985 120 N HN 0.947 nan 8.380 nan 0.000 0.429 121 T N -3.000 111.473 114.554 -0.135 0.000 2.907 121 T HA 0.349 4.699 4.350 -0.000 0.000 0.290 121 T C 0.817 175.463 174.700 -0.091 0.000 1.066 121 T CA -0.792 61.250 62.100 -0.098 0.000 1.012 121 T CB 2.619 71.445 68.868 -0.070 0.000 1.184 121 T HN -0.080 nan 8.240 nan 0.000 0.522 122 E N 0.311 120.462 120.200 -0.081 0.000 2.106 122 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 122 E C 1.880 178.443 176.600 -0.061 0.000 0.984 122 E CA 1.384 57.730 56.400 -0.090 0.000 0.806 122 E CB 0.016 29.675 29.700 -0.069 0.000 0.750 122 E HN 0.837 nan 8.360 nan 0.000 0.458 123 E N 0.326 120.500 120.200 -0.044 0.000 2.110 123 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 123 E C 2.037 178.619 176.600 -0.030 0.000 0.988 123 E CA 0.995 57.376 56.400 -0.031 0.000 0.804 123 E CB -0.321 29.364 29.700 -0.025 0.000 0.745 123 E HN 0.358 nan 8.360 nan 0.000 0.458 124 Q N 0.653 120.432 119.800 -0.036 0.000 2.124 124 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 124 Q C 2.311 178.297 176.000 -0.024 0.000 0.977 124 Q CA 1.528 57.314 55.803 -0.029 0.000 0.850 124 Q CB -0.181 28.536 28.738 -0.036 0.000 0.901 124 Q HN 0.442 nan 8.270 nan 0.000 0.429 125 A N 0.647 123.446 122.820 -0.034 0.000 1.897 125 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 125 A C 2.037 179.611 177.584 -0.017 0.000 1.181 125 A CA 0.873 52.894 52.037 -0.027 0.000 0.620 125 A CB -0.548 18.417 19.000 -0.059 0.000 0.821 125 A HN 0.266 nan 8.150 nan 0.000 0.443 126 L N -0.603 120.607 121.223 -0.021 0.000 2.083 126 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 126 L C 2.128 178.994 176.870 -0.005 0.000 1.083 126 L CA 1.630 56.465 54.840 -0.010 0.000 0.752 126 L CB -0.437 41.615 42.059 -0.011 0.000 0.899 126 L HN 0.331 nan 8.230 nan 0.000 0.433 127 D N -0.167 120.228 120.400 -0.008 0.000 2.371 127 D HA -0.100 4.540 4.640 -0.000 0.000 0.221 127 D C 1.690 177.989 176.300 -0.002 0.000 0.986 127 D CA 0.784 54.780 54.000 -0.006 0.000 0.899 127 D CB 0.243 41.038 40.800 -0.008 0.000 0.902 127 D HN 0.121 nan 8.370 nan 0.000 0.530 128 R N -1.086 119.414 120.500 -0.001 0.000 2.565 128 R HA 0.415 4.755 4.340 -0.000 0.000 0.347 128 R C 0.991 177.295 176.300 0.006 0.000 1.010 128 R CA 0.202 56.303 56.100 0.003 0.000 1.126 128 R CB 1.038 31.340 30.300 0.004 0.000 1.331 128 R HN -0.016 nan 8.270 nan 0.000 0.552 129 A N 0.116 122.940 122.820 0.007 0.000 2.169 129 A HA 0.323 4.643 4.320 -0.000 0.000 0.210 129 A C 1.284 178.874 177.584 0.010 0.000 1.168 129 A CA 0.669 52.713 52.037 0.011 0.000 0.813 129 A CB 0.310 19.319 19.000 0.015 0.000 0.861 129 A HN 0.316 nan 8.150 nan 0.000 0.481 130 G N -0.754 108.050 108.800 0.006 0.000 2.165 130 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.226 130 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.226 130 G C -0.113 174.790 174.900 0.005 0.000 1.035 130 G CA 0.148 45.251 45.100 0.005 0.000 0.744 130 G HN 0.344 nan 8.290 nan 0.000 0.501 131 L N -0.378 120.848 121.223 0.005 0.000 2.466 131 L HA 0.411 4.751 4.340 -0.000 0.000 0.257 131 L C 0.050 176.922 176.870 0.003 0.000 1.189 131 L CA -1.312 53.531 54.840 0.005 0.000 0.813 131 L CB 0.246 42.308 42.059 0.005 0.000 1.118 131 L HN -0.062 nan 8.230 nan 0.000 0.471 132 P HA -0.230 nan 4.420 nan 0.000 0.222 132 P C 0.936 178.236 177.300 0.001 0.000 1.157 132 P CA 2.053 65.154 63.100 0.002 0.000 0.905 132 P CB -0.142 31.558 31.700 0.002 0.000 0.792 133 T N -5.947 108.607 114.554 0.001 0.000 3.145 133 T HA 0.248 4.598 4.350 -0.000 0.000 0.255 133 T C 0.606 175.306 174.700 -0.001 0.000 1.039 133 T CA -0.362 61.738 62.100 -0.000 0.000 0.928 133 T CB -0.469 68.399 68.868 -0.001 0.000 1.029 133 T HN -0.121 nan 8.240 nan 0.000 0.554 134 S N 1.173 116.873 115.700 -0.000 0.000 2.576 134 S HA 0.588 5.058 4.470 -0.000 0.000 0.276 134 S C 1.637 176.237 174.600 -0.001 0.000 1.339 134 S CA -0.240 57.960 58.200 -0.001 0.000 1.039 134 S CB 1.104 64.305 63.200 0.001 0.000 0.902 134 S HN 0.549 nan 8.310 nan 0.000 0.516 135 A N 2.080 124.899 122.820 -0.001 0.000 1.929 135 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 135 A C 0.806 178.389 177.584 -0.000 0.000 1.176 135 A CA 0.820 52.856 52.037 -0.001 0.000 0.628 135 A CB -0.232 18.767 19.000 -0.002 0.000 0.816 135 A HN 0.888 nan 8.150 nan 0.000 0.444 136 E N -1.923 118.278 120.200 0.000 0.000 2.456 136 E HA 0.503 4.853 4.350 -0.000 0.000 0.276 136 E C -1.983 174.618 176.600 0.003 0.000 0.981 136 E CA -0.933 55.468 56.400 0.001 0.000 0.814 136 E CB 1.058 30.759 29.700 0.001 0.000 1.382 136 E HN -0.053 nan 8.360 nan 0.000 0.459 137 D N 0.464 120.866 120.400 0.003 0.000 2.440 137 D HA 0.159 4.799 4.640 -0.000 0.000 0.252 137 D C 0.042 176.345 176.300 0.005 0.000 1.180 137 D CA -0.467 53.536 54.000 0.005 0.000 0.894 137 D CB 1.184 41.986 40.800 0.004 0.000 1.111 137 D HN 0.306 nan 8.370 nan 0.000 0.544 138 K N 1.595 121.999 120.400 0.006 0.000 2.288 138 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 138 K C 1.693 178.297 176.600 0.006 0.000 1.048 138 K CA 0.497 56.787 56.287 0.006 0.000 0.956 138 K CB 0.147 32.651 32.500 0.008 0.000 0.746 138 K HN 0.494 nan 8.250 nan 0.000 0.461 139 G N 1.274 110.079 108.800 0.007 0.000 2.402 139 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 139 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 139 G C 1.677 176.579 174.900 0.003 0.000 1.162 139 G CA 0.963 46.067 45.100 0.006 0.000 0.777 139 G HN 0.340 nan 8.290 nan 0.000 0.539 140 A N 0.427 123.249 122.820 0.003 0.000 1.873 140 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 140 A C 2.321 179.905 177.584 0.001 0.000 1.186 140 A CA 1.846 53.884 52.037 0.002 0.000 0.616 140 A CB -0.448 18.554 19.000 0.002 0.000 0.823 140 A HN 0.422 nan 8.150 nan 0.000 0.442 141 Q N -0.615 119.186 119.800 0.002 0.000 2.096 141 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 141 Q C 2.406 178.406 176.000 -0.000 0.000 0.982 141 Q CA 1.485 57.288 55.803 0.001 0.000 0.850 141 Q CB -0.395 28.344 28.738 0.001 0.000 0.901 141 Q HN 0.686 nan 8.270 nan 0.000 0.422 142 A N 0.344 123.163 122.820 -0.000 0.000 1.933 142 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 142 A C 2.197 179.779 177.584 -0.003 0.000 1.175 142 A CA 1.802 53.838 52.037 -0.002 0.000 0.628 142 A CB -0.709 18.289 19.000 -0.002 0.000 0.814 142 A HN 0.330 nan 8.150 nan 0.000 0.444 143 T N -0.390 114.162 114.554 -0.003 0.000 2.812 143 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 143 T C 1.877 176.576 174.700 -0.002 0.000 1.042 143 T CA 1.384 63.482 62.100 -0.003 0.000 1.140 143 T CB -0.412 68.454 68.868 -0.003 0.000 0.870 143 T HN 0.154 nan 8.240 nan 0.000 0.445 144 V N 1.988 121.901 119.914 -0.001 0.000 2.287 144 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 144 V C 2.950 179.044 176.094 -0.000 0.000 1.053 144 V CA 1.804 64.104 62.300 -0.000 0.000 1.027 144 V CB -1.300 30.523 31.823 -0.000 0.000 0.646 144 V HN 0.540 nan 8.190 nan 0.000 0.447 145 A N -0.038 122.781 122.820 -0.001 0.000 1.883 145 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 145 A C 2.431 180.014 177.584 -0.000 0.000 1.186 145 A CA 2.316 54.352 52.037 -0.001 0.000 0.624 145 A CB -0.848 18.151 19.000 -0.002 0.000 0.822 145 A HN 0.591 nan 8.150 nan 0.000 0.444 146 A N -0.348 122.471 122.820 -0.001 0.000 1.877 146 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 146 A C 2.195 179.781 177.584 0.003 0.000 1.186 146 A CA 1.501 53.538 52.037 0.000 0.000 0.620 146 A CB -0.602 18.396 19.000 -0.003 0.000 0.822 146 A HN 0.471 nan 8.150 nan 0.000 0.443 147 L N -0.871 120.353 121.223 0.002 0.000 2.056 147 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 147 L C 3.108 179.979 176.870 0.001 0.000 1.078 147 L CA 1.031 55.873 54.840 0.003 0.000 0.749 147 L CB -0.619 41.442 42.059 0.002 0.000 0.901 147 L HN 0.433 nan 8.230 nan 0.000 0.433 148 A N -0.176 122.644 122.820 -0.000 0.000 1.902 148 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 148 A C 2.354 179.938 177.584 -0.001 0.000 1.181 148 A CA 2.334 54.371 52.037 -0.001 0.000 0.623 148 A CB -0.879 18.121 19.000 -0.001 0.000 0.818 148 A HN 0.409 nan 8.150 nan 0.000 0.443 149 T N 0.195 114.750 114.554 0.001 0.000 2.857 149 T HA 0.083 4.433 4.350 -0.000 0.000 0.266 149 T C 2.203 176.905 174.700 0.003 0.000 1.048 149 T CA 1.274 63.375 62.100 0.002 0.000 1.139 149 T CB -0.386 68.484 68.868 0.003 0.000 0.874 149 T HN 0.575 nan 8.240 nan 0.000 0.455 150 A N 1.374 124.197 122.820 0.004 0.000 1.902 150 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 150 A C 2.281 179.863 177.584 -0.004 0.000 1.181 150 A CA 1.142 53.182 52.037 0.004 0.000 0.623 150 A CB -0.822 18.183 19.000 0.009 0.000 0.818 150 A HN 0.463 nan 8.150 nan 0.000 0.443 151 L N -0.895 120.323 121.223 -0.008 0.000 2.093 151 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 151 L C 2.775 179.634 176.870 -0.019 0.000 1.085 151 L CA 1.612 56.441 54.840 -0.018 0.000 0.755 151 L CB -0.785 41.264 42.059 -0.017 0.000 0.904 151 L HN 0.338 nan 8.230 nan 0.000 0.435 152 T N 0.325 114.875 114.554 -0.007 0.000 2.708 152 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 152 T C 1.943 176.646 174.700 0.005 0.000 1.037 152 T CA 1.281 63.381 62.100 -0.001 0.000 1.146 152 T CB -0.244 68.626 68.868 0.003 0.000 0.865 152 T HN 0.191 nan 8.240 nan 0.000 0.435 153 L N 0.293 121.519 121.223 0.005 0.000 2.141 153 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 153 L C 2.943 179.820 176.870 0.011 0.000 1.094 153 L CA 0.969 55.816 54.840 0.011 0.000 0.763 153 L CB -0.445 41.620 42.059 0.011 0.000 0.908 153 L HN 0.121 nan 8.230 nan 0.000 0.437 154 R N 0.350 120.844 120.500 -0.010 0.000 2.096 154 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 154 R C 2.148 178.407 176.300 -0.067 0.000 1.127 154 R CA 1.704 57.781 56.100 -0.038 0.000 0.968 154 R CB 0.034 30.294 30.300 -0.067 0.000 0.861 154 R HN 0.257 nan 8.270 nan 0.000 0.440 155 E N 0.404 120.575 120.200 -0.048 0.000 2.152 155 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 155 E C 1.878 178.564 176.600 0.144 0.000 0.983 155 E CA 0.835 57.233 56.400 -0.004 0.000 0.818 155 E CB -0.075 29.626 29.700 0.001 0.000 0.758 155 E HN 0.318 nan 8.360 nan 0.000 0.467 156 L N -0.106 121.168 121.223 0.084 0.000 2.240 156 L HA 0.093 4.433 4.340 -0.000 0.000 0.211 156 L C 1.430 178.355 176.870 0.092 0.000 1.106 156 L CA 0.362 55.250 54.840 0.080 0.000 0.793 156 L CB -0.056 42.029 42.059 0.043 0.000 0.927 156 L HN -0.023 nan 8.230 nan 0.000 0.446 157 R N -0.107 120.458 120.500 0.109 0.000 2.541 157 R HA 0.497 4.837 4.340 -0.000 0.000 0.254 157 R C 0.185 176.585 176.300 0.167 0.000 1.130 157 R CA -0.438 55.722 56.100 0.100 0.000 1.152 157 R CB 0.446 30.785 30.300 0.065 0.000 1.222 157 R HN -0.004 nan 8.270 nan 0.000 0.579 158 A N 2.389 125.268 122.820 0.099 0.000 2.537 158 A HA 0.041 4.361 4.320 -0.000 0.000 0.260 158 A C -0.378 177.297 177.584 0.151 0.000 1.082 158 A CA 0.442 52.521 52.037 0.070 0.000 0.765 158 A CB -0.406 18.615 19.000 0.035 0.000 1.019 158 A HN 0.833 nan 8.150 nan 0.000 0.507 159 H N 1.475 120.545 119.070 -0.000 0.000 3.287 159 H HA 0.409 4.965 4.556 -0.000 0.000 0.329 159 H C -0.385 174.943 175.328 -0.000 0.000 1.130 159 H CA -0.056 55.992 56.048 -0.000 0.000 1.593 159 H CB -0.164 29.598 29.762 0.000 0.000 1.916 159 H HN 0.665 nan 8.280 nan 0.000 0.503 160 S N 0.000 115.688 115.700 -0.020 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 160 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517