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 1vpm_1_A DATA FIRST_RESID 2 DATA SEQUENCE IQSYPVERSR TIQTRLVLPP DTNHLGTIFG GKVLAYIDEI AALTAXKHAN DATA SEQUENCE SAVVTASIDS VDFKSSATVG DALELEGFVT HTGRTSXEVY VRVHSNNLLT DATA SEQUENCE GERTLTTESF LTXVAVDESG KPKPVPQVEP QTEEEKRLYE TAPARKENRK DATA SEQUENCE KRAAL 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.067 176.117 -0.083 0.000 1.063 2 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 2 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 3 Q N 3.131 122.863 119.800 -0.113 0.000 2.330 3 Q HA 0.310 4.650 4.340 -0.000 0.000 0.279 3 Q C -0.443 175.374 176.000 -0.306 0.000 1.024 3 Q CA 0.951 56.617 55.803 -0.228 0.000 0.900 3 Q CB 0.669 29.276 28.738 -0.218 0.000 1.221 3 Q HN 0.433 nan 8.270 nan 0.000 0.396 4 S N 2.941 118.378 115.700 -0.438 0.000 2.569 4 S HA 0.766 5.236 4.470 -0.000 0.000 0.280 4 S C -1.500 172.757 174.600 -0.572 0.000 1.111 4 S CA -0.773 57.218 58.200 -0.349 0.000 0.887 4 S CB 0.892 64.013 63.200 -0.131 0.000 1.095 4 S HN 0.477 nan 8.310 nan 0.000 0.476 5 Y N -0.000 120.346 120.300 0.077 0.000 2.512 5 Y HA 0.613 5.163 4.550 -0.000 0.000 0.348 5 Y C -2.698 173.266 175.900 0.107 0.000 0.990 5 Y CA -2.427 55.714 58.100 0.068 0.000 1.033 5 Y CB 1.481 39.961 38.460 0.034 0.000 1.259 5 Y HN 0.466 nan 8.280 nan 0.000 0.461 6 P HA -0.022 nan 4.420 nan 0.000 0.268 6 P C 0.898 178.295 177.300 0.162 0.000 1.208 6 P CA 0.167 63.347 63.100 0.133 0.000 0.777 6 P CB 0.844 32.595 31.700 0.085 0.000 0.875 7 V N 1.676 121.649 119.914 0.100 0.000 2.380 7 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 7 V C 2.265 178.401 176.094 0.071 0.000 1.063 7 V CA 2.220 64.577 62.300 0.096 0.000 1.055 7 V CB -1.108 30.727 31.823 0.021 0.000 0.657 7 V HN 0.619 nan 8.190 nan 0.000 0.455 8 E N 0.492 120.705 120.200 0.022 0.000 2.209 8 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 8 E C 2.295 178.923 176.600 0.047 0.000 0.993 8 E CA 1.236 57.641 56.400 0.007 0.000 0.819 8 E CB -0.366 29.327 29.700 -0.011 0.000 0.745 8 E HN 0.516 nan 8.360 nan 0.000 0.477 9 R N -0.068 120.480 120.500 0.081 0.000 2.096 9 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 9 R C 2.035 178.383 176.300 0.081 0.000 1.127 9 R CA 1.788 57.922 56.100 0.058 0.000 0.968 9 R CB -0.323 29.996 30.300 0.032 0.000 0.861 9 R HN 0.310 nan 8.270 nan 0.000 0.440 10 S N -0.143 115.645 115.700 0.148 0.000 2.501 10 S HA -0.011 4.459 4.470 -0.000 0.000 0.220 10 S C 1.012 175.703 174.600 0.152 0.000 0.997 10 S CA -0.394 57.907 58.200 0.169 0.000 0.919 10 S CB -0.131 63.202 63.200 0.222 0.000 0.778 10 S HN 0.305 nan 8.310 nan 0.000 0.523 11 R N 1.658 122.243 120.500 0.142 0.000 2.489 11 R HA 0.279 4.619 4.340 -0.000 0.000 0.287 11 R C -1.123 175.250 176.300 0.122 0.000 1.053 11 R CA 0.618 56.820 56.100 0.169 0.000 1.036 11 R CB 0.137 30.496 30.300 0.098 0.000 0.966 11 R HN 0.210 nan 8.270 nan 0.000 0.432 12 T N 5.487 120.121 114.554 0.134 0.000 2.916 12 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 12 T C -0.466 174.280 174.700 0.077 0.000 1.031 12 T CA -0.567 61.584 62.100 0.084 0.000 0.993 12 T CB 1.288 70.197 68.868 0.067 0.000 1.045 12 T HN 0.475 nan 8.240 nan 0.000 0.454 13 I N 2.462 123.061 120.570 0.048 0.000 2.474 13 I HA 0.593 4.762 4.170 -0.000 0.000 0.294 13 I C -0.474 175.646 176.117 0.005 0.000 1.005 13 I CA -0.794 60.525 61.300 0.032 0.000 1.113 13 I CB 2.156 40.173 38.000 0.029 0.000 1.289 13 I HN 0.431 nan 8.210 nan 0.000 0.436 14 Q N 3.629 123.422 119.800 -0.011 0.000 2.397 14 Q HA 0.630 4.970 4.340 -0.000 0.000 0.275 14 Q C -1.542 174.421 176.000 -0.062 0.000 1.090 14 Q CA -0.454 55.320 55.803 -0.047 0.000 0.809 14 Q CB 2.432 31.127 28.738 -0.073 0.000 1.362 14 Q HN 0.643 nan 8.270 nan 0.000 0.431 15 T N 3.449 117.954 114.554 -0.082 0.000 2.886 15 T HA 0.769 5.119 4.350 -0.000 0.000 0.292 15 T C -1.127 173.492 174.700 -0.134 0.000 1.012 15 T CA -0.906 61.143 62.100 -0.084 0.000 0.982 15 T CB 0.964 69.803 68.868 -0.049 0.000 1.018 15 T HN 0.390 nan 8.240 nan 0.000 0.451 16 R N 1.682 122.088 120.500 -0.156 0.000 2.673 16 R HA 0.513 4.852 4.340 -0.000 0.000 0.281 16 R C -1.282 174.971 176.300 -0.077 0.000 0.991 16 R CA -1.052 54.933 56.100 -0.192 0.000 0.896 16 R CB 1.853 31.871 30.300 -0.469 0.000 1.201 16 R HN 0.476 nan 8.270 nan 0.000 0.457 17 L N 2.117 123.316 121.223 -0.040 0.000 2.349 17 L HA 0.288 4.628 4.340 -0.000 0.000 0.275 17 L C -0.494 176.396 176.870 0.032 0.000 1.115 17 L CA -0.275 54.564 54.840 -0.003 0.000 0.820 17 L CB 1.301 43.359 42.059 -0.002 0.000 1.135 17 L HN 0.348 nan 8.230 nan 0.000 0.445 18 V N 6.907 126.841 119.914 0.034 0.000 2.432 18 V HA 0.325 4.445 4.120 -0.000 0.000 0.271 18 V C 0.388 176.494 176.094 0.020 0.000 1.046 18 V CA -0.288 62.037 62.300 0.043 0.000 0.945 18 V CB 0.748 32.584 31.823 0.022 0.000 0.992 18 V HN 0.611 nan 8.190 nan 0.000 0.471 19 L N 6.140 127.379 121.223 0.028 0.000 2.301 19 L HA 0.467 4.807 4.340 -0.000 0.000 0.264 19 L C -1.584 175.285 176.870 -0.002 0.000 1.016 19 L CA -1.911 52.937 54.840 0.014 0.000 0.821 19 L CB 2.277 44.353 42.059 0.030 0.000 1.346 19 L HN 0.304 nan 8.230 nan 0.000 0.429 20 P HA -0.112 nan 4.420 nan 0.000 0.216 20 P C -1.633 175.668 177.300 0.002 0.000 1.150 20 P CA 1.351 64.442 63.100 -0.014 0.000 0.843 20 P CB -0.676 31.023 31.700 -0.000 0.000 0.787 21 P HA -0.099 nan 4.420 nan 0.000 0.225 21 P C 0.644 178.026 177.300 0.137 0.000 1.148 21 P CA 1.340 64.490 63.100 0.083 0.000 0.779 21 P CB -0.363 31.382 31.700 0.074 0.000 0.780 22 D N -1.347 119.091 120.400 0.064 0.000 2.349 22 D HA 0.012 4.651 4.640 -0.000 0.000 0.215 22 D C 0.923 177.081 176.300 -0.237 0.000 1.016 22 D CA 0.778 54.815 54.000 0.062 0.000 0.870 22 D CB -0.045 40.775 40.800 0.034 0.000 0.917 22 D HN 0.277 nan 8.370 nan 0.000 0.524 23 T N -1.059 113.209 114.554 -0.478 0.000 2.924 23 T HA 0.415 4.764 4.350 -0.000 0.000 0.291 23 T C 0.209 174.241 174.700 -1.114 0.000 1.045 23 T CA -1.063 60.537 62.100 -0.834 0.000 1.015 23 T CB 2.356 70.996 68.868 -0.380 0.000 1.103 23 T HN -0.084 nan 8.240 nan 0.000 0.496 24 N N 0.597 118.682 118.700 -1.026 0.000 2.263 24 N HA -0.004 4.736 4.740 -0.000 0.000 0.239 24 N C 1.173 176.557 175.510 -0.210 0.000 1.317 24 N CA -0.017 52.779 53.050 -0.422 0.000 0.909 24 N CB -0.167 38.163 38.487 -0.261 0.000 1.171 24 N HN 0.955 nan 8.380 nan 0.000 0.492 25 H N -1.075 117.955 119.070 -0.066 0.000 2.546 25 H HA 0.068 4.624 4.556 -0.000 0.000 0.277 25 H C 0.991 176.287 175.328 -0.054 0.000 1.004 25 H CA 0.531 56.554 56.048 -0.043 0.000 1.231 25 H CB -0.112 29.646 29.762 -0.006 0.000 1.382 25 H HN 0.435 nan 8.280 nan 0.000 0.580 26 L N 0.303 121.302 121.223 -0.373 0.000 2.558 26 L HA 0.196 4.536 4.340 -0.000 0.000 0.225 26 L C 1.530 178.305 176.870 -0.157 0.000 1.128 26 L CA 0.592 55.294 54.840 -0.231 0.000 0.868 26 L CB 0.188 42.075 42.059 -0.286 0.000 1.006 26 L HN 0.581 nan 8.230 nan 0.000 0.454 27 G N 0.066 108.760 108.800 -0.176 0.000 2.141 27 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.231 27 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.231 27 G C 0.244 175.033 174.900 -0.185 0.000 0.984 27 G CA 0.072 45.078 45.100 -0.157 0.000 0.660 27 G HN 0.246 nan 8.290 nan 0.000 0.525 28 T N 1.110 115.522 114.554 -0.236 0.000 2.771 28 T HA 0.516 4.866 4.350 -0.000 0.000 0.291 28 T C 0.862 175.361 174.700 -0.335 0.000 0.954 28 T CA -0.275 61.686 62.100 -0.233 0.000 1.045 28 T CB 1.592 70.335 68.868 -0.208 0.000 0.917 28 T HN 0.462 nan 8.240 nan 0.000 0.484 29 I N 3.858 124.270 120.570 -0.264 0.000 2.775 29 I HA 0.094 4.263 4.170 -0.000 0.000 0.290 29 I C -0.261 175.675 176.117 -0.301 0.000 1.203 29 I CA -0.360 60.770 61.300 -0.282 0.000 1.433 29 I CB 0.242 38.160 38.000 -0.136 0.000 1.354 29 I HN 0.469 nan 8.210 nan 0.000 0.579 30 F N 6.207 126.067 119.950 -0.150 0.000 2.572 30 F HA 0.126 4.653 4.527 -0.000 0.000 0.370 30 F C 1.701 177.347 175.800 -0.258 0.000 1.103 30 F CA 0.376 58.268 58.000 -0.181 0.000 1.286 30 F CB 0.256 39.176 39.000 -0.133 0.000 1.105 30 F HN 0.605 nan 8.300 nan 0.000 0.583 31 G N 2.259 110.969 108.800 -0.151 0.000 2.505 31 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 31 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 31 G C 1.817 176.680 174.900 -0.062 0.000 1.145 31 G CA 0.908 45.795 45.100 -0.354 0.000 0.761 31 G HN 0.922 nan 8.290 nan 0.000 0.571 32 G N 0.414 109.202 108.800 -0.019 0.000 2.432 32 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 32 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 32 G C 1.873 176.719 174.900 -0.089 0.000 1.135 32 G CA 1.076 46.155 45.100 -0.035 0.000 0.767 32 G HN 0.322 nan 8.290 nan 0.000 0.550 33 K N 0.330 120.663 120.400 -0.112 0.000 2.057 33 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 33 K C 2.664 178.977 176.600 -0.477 0.000 1.050 33 K CA 0.724 56.811 56.287 -0.333 0.000 0.935 33 K CB -0.764 31.583 32.500 -0.254 0.000 0.715 33 K HN 0.287 nan 8.250 nan 0.000 0.439 34 V N 2.077 121.891 119.914 -0.167 0.000 2.343 34 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 34 V C 2.462 178.603 176.094 0.079 0.000 1.051 34 V CA 1.419 63.739 62.300 0.033 0.000 1.036 34 V CB -0.531 31.406 31.823 0.189 0.000 0.654 34 V HN 0.182 nan 8.190 nan 0.000 0.451 35 L N 0.253 121.527 121.223 0.084 0.000 2.042 35 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 35 L C 2.777 179.653 176.870 0.009 0.000 1.076 35 L CA 1.605 56.482 54.840 0.062 0.000 0.749 35 L CB -0.899 41.203 42.059 0.073 0.000 0.893 35 L HN 0.363 nan 8.230 nan 0.000 0.432 36 A N -0.449 122.330 122.820 -0.067 0.000 1.883 36 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 36 A C 2.069 179.688 177.584 0.058 0.000 1.186 36 A CA 1.636 53.636 52.037 -0.062 0.000 0.624 36 A CB -0.835 18.068 19.000 -0.163 0.000 0.822 36 A HN 0.360 nan 8.150 nan 0.000 0.444 37 Y N -0.274 120.043 120.300 0.028 0.000 2.242 37 Y HA -0.061 4.489 4.550 -0.000 0.000 0.291 37 Y C 2.194 178.096 175.900 0.003 0.000 1.137 37 Y CA 0.287 58.397 58.100 0.018 0.000 1.181 37 Y CB -0.832 37.642 38.460 0.023 0.000 0.989 37 Y HN 0.231 nan 8.280 nan 0.000 0.527 38 I N -0.064 120.597 120.570 0.152 0.000 2.179 38 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 38 I C 2.163 178.296 176.117 0.028 0.000 1.088 38 I CA 2.026 63.355 61.300 0.048 0.000 1.357 38 I CB -0.296 37.704 38.000 0.001 0.000 1.051 38 I HN 0.121 nan 8.210 nan 0.000 0.409 39 D N 0.552 120.976 120.400 0.039 0.000 2.144 39 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 39 D C 2.058 178.384 176.300 0.044 0.000 0.978 39 D CA 1.206 55.224 54.000 0.031 0.000 0.833 39 D CB 0.130 40.947 40.800 0.028 0.000 0.961 39 D HN 0.282 nan 8.370 nan 0.000 0.470 40 E N -0.077 120.166 120.200 0.072 0.000 2.058 40 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 40 E C 2.211 178.842 176.600 0.051 0.000 0.997 40 E CA 0.753 57.196 56.400 0.073 0.000 0.801 40 E CB -0.104 29.664 29.700 0.113 0.000 0.746 40 E HN 0.406 nan 8.360 nan 0.000 0.450 41 I N 0.289 120.887 120.570 0.045 0.000 2.439 41 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 41 I C 2.178 178.308 176.117 0.022 0.000 1.139 41 I CA 0.750 62.065 61.300 0.026 0.000 1.438 41 I CB 0.019 38.027 38.000 0.012 0.000 1.085 41 I HN 0.058 nan 8.210 nan 0.000 0.427 42 A N 0.671 123.499 122.820 0.014 0.000 1.902 42 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 42 A C 2.466 180.071 177.584 0.034 0.000 1.181 42 A CA 1.608 53.653 52.037 0.014 0.000 0.623 42 A CB -0.930 18.071 19.000 0.001 0.000 0.818 42 A HN 0.525 nan 8.150 nan 0.000 0.443 43 A N -0.164 122.678 122.820 0.036 0.000 1.877 43 A HA -0.067 4.252 4.320 -0.000 0.000 0.216 43 A C 2.183 179.794 177.584 0.045 0.000 1.186 43 A CA 1.546 53.607 52.037 0.041 0.000 0.620 43 A CB -0.664 18.358 19.000 0.037 0.000 0.822 43 A HN 0.466 nan 8.150 nan 0.000 0.443 44 L N -0.705 120.543 121.223 0.042 0.000 2.012 44 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 44 L C 2.860 179.764 176.870 0.057 0.000 1.073 44 L CA 1.886 56.752 54.840 0.043 0.000 0.748 44 L CB -0.953 41.128 42.059 0.036 0.000 0.891 44 L HN 0.372 nan 8.230 nan 0.000 0.431 45 T N -0.088 114.505 114.554 0.065 0.000 2.684 45 T HA -0.124 4.225 4.350 -0.000 0.000 0.267 45 T C 1.081 175.848 174.700 0.112 0.000 1.036 45 T CA 1.020 63.175 62.100 0.091 0.000 1.148 45 T CB -0.304 68.617 68.868 0.090 0.000 0.863 45 T HN 0.431 nan 8.240 nan 0.000 0.436 49 H N 0.867 119.950 119.070 0.020 0.000 2.363 49 H HA 0.170 4.725 4.556 -0.000 0.000 0.301 49 H C 1.469 176.823 175.328 0.043 0.000 1.074 49 H CA 2.113 58.186 56.048 0.041 0.000 1.354 49 H CB 0.317 30.137 29.762 0.097 0.000 1.397 49 H HN 0.268 nan 8.280 nan 0.000 0.516 50 A N -0.529 122.319 122.820 0.046 0.000 2.220 50 A HA 0.131 4.451 4.320 -0.000 0.000 0.211 50 A C 0.454 178.032 177.584 -0.010 0.000 1.176 50 A CA 0.336 52.382 52.037 0.016 0.000 0.834 50 A CB -0.179 18.879 19.000 0.096 0.000 0.868 50 A HN 0.671 nan 8.150 nan 0.000 0.488 51 N N -0.268 118.418 118.700 -0.024 0.000 2.705 51 N HA -0.147 4.593 4.740 -0.000 0.000 0.255 51 N C -0.322 175.188 175.510 0.000 0.000 1.008 51 N CA 0.970 54.006 53.050 -0.023 0.000 0.742 51 N CB -0.976 37.481 38.487 -0.050 0.000 0.906 51 N HN 0.408 nan 8.380 nan 0.000 0.541 52 S N -1.276 114.433 115.700 0.015 0.000 2.570 52 S HA 0.800 5.270 4.470 -0.000 0.000 0.270 52 S C -0.636 173.979 174.600 0.026 0.000 1.149 52 S CA -0.237 57.976 58.200 0.021 0.000 0.837 52 S CB 1.380 64.598 63.200 0.030 0.000 1.124 52 S HN 0.536 nan 8.310 nan 0.000 0.465 53 A N 1.478 124.312 122.820 0.023 0.000 2.507 53 A HA 0.557 4.877 4.320 -0.000 0.000 0.235 53 A C 0.322 177.925 177.584 0.031 0.000 1.070 53 A CA 0.368 52.419 52.037 0.025 0.000 0.768 53 A CB -0.400 18.612 19.000 0.020 0.000 1.011 53 A HN 1.701 nan 8.150 nan 0.000 0.502 54 V N -0.375 119.558 119.914 0.032 0.000 3.130 54 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 54 V C -0.274 175.838 176.094 0.031 0.000 1.158 54 V CA -0.263 62.059 62.300 0.037 0.000 1.029 54 V CB 1.223 33.073 31.823 0.046 0.000 1.057 54 V HN 1.709 nan 8.190 nan 0.000 0.436 55 V N -1.418 118.514 119.914 0.030 0.000 2.962 55 V HA 0.756 4.875 4.120 -0.000 0.000 0.313 55 V C -0.101 176.008 176.094 0.027 0.000 1.099 55 V CA -0.402 61.913 62.300 0.025 0.000 0.971 55 V CB 1.681 33.516 31.823 0.021 0.000 1.028 55 V HN 0.993 nan 8.190 nan 0.000 0.430 56 T N 3.091 117.659 114.554 0.023 0.000 2.723 56 T HA 0.544 4.893 4.350 -0.000 0.000 0.297 56 T C 1.166 175.878 174.700 0.020 0.000 0.925 56 T CA 0.504 62.618 62.100 0.023 0.000 1.030 56 T CB 1.227 70.107 68.868 0.020 0.000 0.905 56 T HN 1.196 nan 8.240 nan 0.000 0.502 57 A N 3.808 126.640 122.820 0.021 0.000 1.898 57 A HA 0.309 4.629 4.320 -0.000 0.000 0.214 57 A C 1.279 178.872 177.584 0.015 0.000 1.183 57 A CA 0.671 52.719 52.037 0.018 0.000 0.622 57 A CB -0.009 19.002 19.000 0.019 0.000 0.824 57 A HN 0.881 nan 8.150 nan 0.000 0.444 58 S N -2.441 113.270 115.700 0.018 0.000 2.587 58 S HA 0.614 5.084 4.470 -0.000 0.000 0.269 58 S C -1.084 173.529 174.600 0.022 0.000 1.154 58 S CA -0.513 57.697 58.200 0.016 0.000 0.824 58 S CB 0.718 63.926 63.200 0.013 0.000 1.118 58 S HN 0.714 nan 8.310 nan 0.000 0.462 59 I N 1.309 121.890 120.570 0.018 0.000 2.545 59 I HA 0.519 4.688 4.170 -0.000 0.000 0.292 59 I C -1.176 174.954 176.117 0.022 0.000 1.040 59 I CA -0.597 60.715 61.300 0.020 0.000 1.068 59 I CB 1.692 39.694 38.000 0.002 0.000 1.251 59 I HN 0.749 nan 8.210 nan 0.000 0.424 60 D N 4.185 124.612 120.400 0.044 0.000 2.414 60 D HA 0.208 4.847 4.640 -0.000 0.000 0.251 60 D C 0.006 176.310 176.300 0.007 0.000 1.252 60 D CA -0.053 53.973 54.000 0.044 0.000 0.999 60 D CB 0.716 41.583 40.800 0.112 0.000 1.093 60 D HN 0.431 nan 8.370 nan 0.000 0.515 61 S N -0.653 115.048 115.700 0.001 0.000 2.566 61 S HA 0.244 4.713 4.470 -0.000 0.000 0.280 61 S C -0.142 174.406 174.600 -0.087 0.000 1.343 61 S CA -0.493 57.688 58.200 -0.033 0.000 1.036 61 S CB 0.530 63.716 63.200 -0.023 0.000 0.866 61 S HN 0.179 nan 8.310 nan 0.000 0.526 62 V N 3.266 123.086 119.914 -0.156 0.000 2.443 62 V HA 0.314 4.434 4.120 -0.000 0.000 0.293 62 V C -0.739 175.101 176.094 -0.423 0.000 1.021 62 V CA -0.782 61.323 62.300 -0.324 0.000 0.848 62 V CB 1.779 33.348 31.823 -0.424 0.000 0.998 62 V HN 0.773 nan 8.190 nan 0.000 0.424 63 D N 4.421 124.596 120.400 -0.374 0.000 2.303 63 D HA 0.409 5.048 4.640 -0.000 0.000 0.236 63 D C -0.665 175.430 176.300 -0.341 0.000 1.068 63 D CA -0.163 53.680 54.000 -0.262 0.000 0.830 63 D CB 1.860 42.590 40.800 -0.118 0.000 1.109 63 D HN 0.279 nan 8.370 nan 0.000 0.496 64 F N 2.006 121.940 119.950 -0.027 0.000 2.413 64 F HA 0.177 4.704 4.527 -0.000 0.000 0.359 64 F C 1.889 177.671 175.800 -0.030 0.000 1.122 64 F CA -0.357 57.624 58.000 -0.032 0.000 1.160 64 F CB 0.942 39.927 39.000 -0.025 0.000 1.146 64 F HN 0.090 nan 8.300 nan 0.000 0.514 65 K N 1.050 121.507 120.400 0.095 0.000 2.305 65 K HA 0.054 4.374 4.320 -0.000 0.000 0.199 65 K C 0.355 176.988 176.600 0.054 0.000 1.047 65 K CA 0.711 57.026 56.287 0.046 0.000 0.976 65 K CB 0.157 32.656 32.500 -0.002 0.000 0.765 65 K HN 0.663 nan 8.250 nan 0.000 0.474 66 S N -0.827 114.919 115.700 0.077 0.000 2.643 66 S HA 0.390 4.860 4.470 -0.000 0.000 0.270 66 S C -0.632 173.995 174.600 0.045 0.000 1.166 66 S CA -1.117 57.111 58.200 0.046 0.000 0.815 66 S CB 1.597 64.813 63.200 0.026 0.000 1.139 66 S HN 0.090 nan 8.310 nan 0.000 0.472 67 S N 0.313 116.014 115.700 0.002 0.000 2.747 67 S HA 0.965 5.435 4.470 -0.000 0.000 0.300 67 S C -0.142 174.443 174.600 -0.025 0.000 1.121 67 S CA -0.502 57.675 58.200 -0.038 0.000 0.995 67 S CB 1.162 64.321 63.200 -0.068 0.000 1.113 67 S HN 1.853 nan 8.310 nan 0.000 0.547 68 A N 0.483 123.275 122.820 -0.046 0.000 2.469 68 A HA 0.906 5.225 4.320 -0.000 0.000 0.299 68 A C -0.067 177.481 177.584 -0.059 0.000 1.098 68 A CA -0.533 51.487 52.037 -0.029 0.000 0.737 68 A CB 1.405 20.404 19.000 -0.000 0.000 1.312 68 A HN 1.427 nan 8.150 nan 0.000 0.414 69 T N -2.224 112.301 114.554 -0.047 0.000 2.864 69 T HA 0.621 4.971 4.350 -0.000 0.000 0.289 69 T C -0.356 174.316 174.700 -0.046 0.000 1.082 69 T CA -0.640 61.422 62.100 -0.064 0.000 1.009 69 T CB 0.651 69.484 68.868 -0.058 0.000 1.234 69 T HN 0.935 nan 8.240 nan 0.000 0.526 70 V N 1.853 121.735 119.914 -0.053 0.000 2.584 70 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 70 V C 1.910 177.992 176.094 -0.020 0.000 1.035 70 V CA 1.724 64.002 62.300 -0.036 0.000 1.172 70 V CB -0.217 31.583 31.823 -0.039 0.000 0.896 70 V HN 1.596 nan 8.190 nan 0.000 0.486 71 G N 3.620 112.414 108.800 -0.010 0.000 2.225 71 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 71 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 71 G C 0.035 174.933 174.900 -0.003 0.000 0.988 71 G CA 0.129 45.226 45.100 -0.005 0.000 0.625 71 G HN 0.680 nan 8.290 nan 0.000 0.527 72 D N 0.900 121.299 120.400 -0.003 0.000 2.363 72 D HA 0.597 5.236 4.640 -0.000 0.000 0.240 72 D C 0.707 177.012 176.300 0.008 0.000 1.236 72 D CA 1.025 55.027 54.000 0.003 0.000 0.927 72 D CB 1.027 41.830 40.800 0.005 0.000 1.150 72 D HN 0.869 nan 8.370 nan 0.000 0.458 73 A N 0.827 123.654 122.820 0.012 0.000 2.350 73 A HA 0.624 4.944 4.320 -0.000 0.000 0.324 73 A C -0.721 176.877 177.584 0.023 0.000 1.118 73 A CA -0.663 51.380 52.037 0.009 0.000 0.783 73 A CB 0.825 19.825 19.000 -0.000 0.000 1.236 73 A HN 0.473 nan 8.150 nan 0.000 0.457 74 L N 1.721 122.956 121.223 0.020 0.000 2.295 74 L HA 0.431 4.771 4.340 -0.000 0.000 0.285 74 L C -0.237 176.640 176.870 0.012 0.000 1.035 74 L CA -0.228 54.635 54.840 0.039 0.000 0.806 74 L CB 1.594 43.697 42.059 0.073 0.000 1.214 74 L HN 0.780 nan 8.230 nan 0.000 0.426 75 E N 4.556 124.785 120.200 0.049 0.000 2.176 75 E HA 0.579 4.929 4.350 -0.000 0.000 0.267 75 E C -1.386 175.253 176.600 0.065 0.000 0.893 75 E CA -0.675 55.750 56.400 0.041 0.000 0.761 75 E CB 2.373 32.105 29.700 0.053 0.000 1.133 75 E HN 0.295 nan 8.360 nan 0.000 0.409 76 L N 2.126 123.366 121.223 0.028 0.000 2.354 76 L HA 0.496 4.835 4.340 -0.000 0.000 0.269 76 L C -0.379 176.509 176.870 0.030 0.000 1.005 76 L CA -0.506 54.348 54.840 0.024 0.000 0.819 76 L CB 1.956 44.015 42.059 0.000 0.000 1.311 76 L HN 0.527 nan 8.230 nan 0.000 0.423 77 E N 0.690 120.906 120.200 0.027 0.000 2.290 77 E HA 0.707 5.056 4.350 -0.000 0.000 0.274 77 E C -1.272 175.340 176.600 0.020 0.000 0.889 77 E CA -0.634 55.812 56.400 0.076 0.000 0.760 77 E CB 2.117 31.914 29.700 0.163 0.000 1.206 77 E HN 0.730 nan 8.360 nan 0.000 0.419 78 G N 2.964 111.811 108.800 0.079 0.000 2.571 78 G HA2 0.734 4.694 3.960 -0.000 0.000 0.304 78 G HA3 0.734 4.694 3.960 -0.000 0.000 0.304 78 G C -1.327 173.711 174.900 0.231 0.000 1.314 78 G CA -0.740 44.357 45.100 -0.004 0.000 0.975 78 G HN 0.417 nan 8.290 nan 0.000 0.485 79 F N -0.537 119.486 119.950 0.122 0.000 2.678 79 F HA 0.645 5.172 4.527 -0.000 0.000 0.308 79 F C -0.719 175.159 175.800 0.130 0.000 1.118 79 F CA -1.589 56.484 58.000 0.122 0.000 0.959 79 F CB 1.127 40.205 39.000 0.130 0.000 1.305 79 F HN 0.395 nan 8.300 nan 0.000 0.443 80 V N 1.799 121.879 119.914 0.276 0.000 2.572 80 V HA 0.217 4.337 4.120 -0.000 0.000 0.291 80 V C 0.886 177.135 176.094 0.259 0.000 1.039 80 V CA 0.821 63.198 62.300 0.128 0.000 1.055 80 V CB 0.991 32.727 31.823 -0.146 0.000 0.969 80 V HN 1.095 nan 8.190 nan 0.000 0.482 81 T N 0.335 115.037 114.554 0.246 0.000 2.990 81 T HA 0.211 4.561 4.350 -0.000 0.000 0.249 81 T C 0.393 175.300 174.700 0.346 0.000 1.039 81 T CA 0.201 62.499 62.100 0.329 0.000 1.036 81 T CB 0.147 69.198 68.868 0.305 0.000 0.994 81 T HN 0.729 nan 8.240 nan 0.000 0.489 82 H N 0.445 119.569 119.070 0.089 0.000 3.005 82 H HA 0.397 4.952 4.556 -0.000 0.000 0.311 82 H C -1.712 173.603 175.328 -0.021 0.000 1.366 82 H CA -0.086 55.957 56.048 -0.007 0.000 1.210 82 H CB 1.770 31.418 29.762 -0.190 0.000 1.894 82 H HN 0.344 nan 8.280 nan 0.000 0.520 83 T N 0.401 114.713 114.554 -0.404 0.000 2.896 83 T HA 0.660 5.010 4.350 -0.000 0.000 0.297 83 T C 0.214 174.773 174.700 -0.236 0.000 1.108 83 T CA -0.137 61.851 62.100 -0.188 0.000 1.004 83 T CB 2.224 71.058 68.868 -0.057 0.000 1.159 83 T HN 0.635 nan 8.240 nan 0.000 0.499 84 G N 0.269 109.030 108.800 -0.065 0.000 3.099 84 G HA2 0.413 4.373 3.960 -0.000 0.000 0.151 84 G HA3 0.413 4.373 3.960 -0.000 0.000 0.151 84 G C 0.613 175.505 174.900 -0.013 0.000 1.265 84 G CA -0.589 44.491 45.100 -0.033 0.000 0.981 84 G HN 0.832 nan 8.290 nan 0.000 0.601 85 R N -1.154 119.349 120.500 0.004 0.000 2.055 85 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 85 R C 2.358 178.673 176.300 0.025 0.000 1.135 85 R CA 2.086 58.193 56.100 0.012 0.000 0.959 85 R CB -0.256 30.050 30.300 0.010 0.000 0.854 85 R HN 0.554 nan 8.270 nan 0.000 0.431 86 T N -2.583 111.987 114.554 0.027 0.000 3.040 86 T HA 0.181 4.531 4.350 -0.000 0.000 0.266 86 T C 0.460 175.187 174.700 0.045 0.000 1.005 86 T CA -0.054 62.069 62.100 0.037 0.000 0.906 86 T CB 0.387 69.272 68.868 0.030 0.000 1.082 86 T HN 0.210 nan 8.240 nan 0.000 0.531 90 V N 4.566 124.563 119.914 0.137 0.000 2.409 90 V HA 0.327 4.446 4.120 -0.000 0.000 0.291 90 V C -0.704 175.445 176.094 0.093 0.000 1.020 90 V CA -0.728 61.626 62.300 0.089 0.000 0.848 90 V CB 1.088 32.932 31.823 0.036 0.000 0.990 90 V HN 0.628 nan 8.190 nan 0.000 0.430 91 Y N 5.585 125.776 120.300 -0.181 0.000 2.313 91 Y HA 0.686 5.236 4.550 -0.000 0.000 0.332 91 Y C -0.496 175.106 175.900 -0.497 0.000 1.071 91 Y CA -0.404 57.419 58.100 -0.461 0.000 1.169 91 Y CB 1.508 39.596 38.460 -0.619 0.000 1.192 91 Y HN 0.397 nan 8.280 nan 0.000 0.487 92 V N 7.405 126.660 119.914 -1.099 0.000 2.588 92 V HA 0.565 4.685 4.120 -0.000 0.000 0.304 92 V C -0.951 174.508 176.094 -1.057 0.000 1.042 92 V CA -1.052 60.740 62.300 -0.846 0.000 0.877 92 V CB 1.864 33.443 31.823 -0.406 0.000 0.996 92 V HN 0.831 nan 8.190 nan 0.000 0.425 93 R N 3.042 123.127 120.500 -0.690 0.000 2.637 93 R HA 0.922 5.262 4.340 -0.000 0.000 0.291 93 R C -1.740 174.475 176.300 -0.142 0.000 0.963 93 R CA -0.798 55.078 56.100 -0.372 0.000 0.901 93 R CB 2.066 32.305 30.300 -0.102 0.000 1.160 93 R HN 0.350 nan 8.270 nan 0.000 0.457 94 V N 2.440 122.266 119.914 -0.147 0.000 2.531 94 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 94 V C -0.933 175.076 176.094 -0.141 0.000 1.034 94 V CA -0.881 61.389 62.300 -0.050 0.000 0.865 94 V CB 1.490 33.300 31.823 -0.021 0.000 0.995 94 V HN 0.778 nan 8.190 nan 0.000 0.424 95 H N 0.977 120.056 119.070 0.014 0.000 2.679 95 H HA 0.705 5.260 4.556 -0.000 0.000 0.367 95 H C 0.025 175.368 175.328 0.025 0.000 1.162 95 H CA -0.435 55.626 56.048 0.022 0.000 1.181 95 H CB 1.957 31.730 29.762 0.019 0.000 1.693 95 H HN 0.738 nan 8.280 nan 0.000 0.538 96 S N 1.623 117.407 115.700 0.141 0.000 2.541 96 S HA 0.334 4.803 4.470 -0.000 0.000 0.283 96 S C -0.162 174.490 174.600 0.086 0.000 1.196 96 S CA -0.976 57.278 58.200 0.090 0.000 1.062 96 S CB 1.117 64.350 63.200 0.055 0.000 1.009 96 S HN 0.605 nan 8.310 nan 0.000 0.502 97 N N 2.500 121.233 118.700 0.054 0.000 2.476 97 N HA 0.182 4.922 4.740 -0.000 0.000 0.257 97 N C -1.171 174.352 175.510 0.022 0.000 0.970 97 N CA -0.327 52.743 53.050 0.034 0.000 0.938 97 N CB 0.939 39.438 38.487 0.020 0.000 1.144 97 N HN 0.777 nan 8.380 nan 0.000 0.500 98 N N 4.380 123.091 118.700 0.019 0.000 2.438 98 N HA 0.022 4.762 4.740 -0.000 0.000 0.267 98 N C 1.110 176.623 175.510 0.006 0.000 1.222 98 N CA 0.041 53.098 53.050 0.011 0.000 0.930 98 N CB 0.661 39.154 38.487 0.011 0.000 1.083 98 N HN 0.587 nan 8.380 nan 0.000 0.476 99 L N 3.745 124.970 121.223 0.003 0.000 2.478 99 L HA -0.047 4.293 4.340 -0.000 0.000 0.223 99 L C 1.913 178.783 176.870 -0.000 0.000 1.140 99 L CA 0.463 55.304 54.840 0.001 0.000 0.842 99 L CB 0.013 42.072 42.059 -0.001 0.000 0.953 99 L HN 0.556 nan 8.230 nan 0.000 0.452 100 L N -0.702 120.521 121.223 -0.000 0.000 2.162 100 L HA -0.063 4.276 4.340 -0.000 0.000 0.205 100 L C 2.548 179.418 176.870 0.000 0.000 1.086 100 L CA 1.637 56.476 54.840 -0.001 0.000 0.778 100 L CB -0.475 41.583 42.059 -0.002 0.000 0.928 100 L HN 0.377 nan 8.230 nan 0.000 0.446 101 T N -4.894 109.661 114.554 0.002 0.000 2.990 101 T HA 0.233 4.582 4.350 -0.000 0.000 0.250 101 T C 1.480 176.182 174.700 0.004 0.000 1.041 101 T CA 0.576 62.678 62.100 0.003 0.000 1.010 101 T CB 0.850 69.721 68.868 0.004 0.000 1.003 101 T HN 0.382 nan 8.240 nan 0.000 0.499 102 G N 1.492 110.295 108.800 0.004 0.000 2.179 102 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 102 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 102 G C -0.156 174.748 174.900 0.007 0.000 0.977 102 G CA 0.287 45.389 45.100 0.004 0.000 0.641 102 G HN 0.850 nan 8.290 nan 0.000 0.533 103 E N 0.628 120.835 120.200 0.012 0.000 2.366 103 E HA 0.360 4.710 4.350 -0.000 0.000 0.266 103 E C 0.530 177.149 176.600 0.031 0.000 1.015 103 E CA -0.355 56.057 56.400 0.019 0.000 0.906 103 E CB 0.270 29.982 29.700 0.020 0.000 0.979 103 E HN 0.401 nan 8.360 nan 0.000 0.443 104 R N 2.685 123.208 120.500 0.039 0.000 2.346 104 R HA 0.322 4.661 4.340 -0.000 0.000 0.311 104 R C -0.901 175.476 176.300 0.127 0.000 0.983 104 R CA -0.304 55.840 56.100 0.073 0.000 0.880 104 R CB 1.847 32.162 30.300 0.026 0.000 1.100 104 R HN 0.428 nan 8.270 nan 0.000 0.453 105 T N 3.441 118.092 114.554 0.162 0.000 2.848 105 T HA 0.199 4.548 4.350 -0.000 0.000 0.285 105 T C -0.841 173.918 174.700 0.099 0.000 0.995 105 T CA -0.721 61.456 62.100 0.129 0.000 0.970 105 T CB 1.516 70.421 68.868 0.063 0.000 0.976 105 T HN 0.268 nan 8.240 nan 0.000 0.441 106 L N 3.503 124.718 121.223 -0.013 0.000 2.477 106 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 106 L C 1.233 177.999 176.870 -0.173 0.000 1.157 106 L CA 1.083 55.713 54.840 -0.350 0.000 0.889 106 L CB 0.243 42.140 42.059 -0.270 0.000 1.158 106 L HN 0.768 nan 8.230 nan 0.000 0.473 107 T N 2.022 116.469 114.554 -0.179 0.000 2.925 107 T HA 0.119 4.469 4.350 -0.000 0.000 0.245 107 T C 0.557 175.244 174.700 -0.021 0.000 1.025 107 T CA 1.007 63.093 62.100 -0.024 0.000 1.149 107 T CB 0.066 68.957 68.868 0.038 0.000 0.866 107 T HN 0.711 nan 8.240 nan 0.000 0.437 108 T N 0.257 114.740 114.554 -0.118 0.000 2.700 108 T HA 0.431 4.781 4.350 -0.000 0.000 0.307 108 T C -2.342 172.216 174.700 -0.237 0.000 1.580 108 T CA -0.780 61.207 62.100 -0.188 0.000 0.992 108 T CB 1.735 70.427 68.868 -0.293 0.000 1.577 108 T HN 0.166 nan 8.240 nan 0.000 0.496 109 E N 0.554 120.598 120.200 -0.260 0.000 2.340 109 E HA 0.668 5.018 4.350 -0.000 0.000 0.273 109 E C -1.443 174.939 176.600 -0.364 0.000 0.891 109 E CA -0.951 55.248 56.400 -0.335 0.000 0.757 109 E CB 2.211 31.797 29.700 -0.190 0.000 1.231 109 E HN 0.646 nan 8.360 nan 0.000 0.439 110 S N 1.390 116.785 115.700 -0.509 0.000 2.565 110 S HA 0.648 5.118 4.470 -0.000 0.000 0.269 110 S C -1.796 172.495 174.600 -0.515 0.000 1.153 110 S CA -0.785 57.182 58.200 -0.388 0.000 0.835 110 S CB 0.690 63.733 63.200 -0.262 0.000 1.122 110 S HN 0.323 nan 8.310 nan 0.000 0.462 111 F N 1.370 121.284 119.950 -0.060 0.000 2.469 111 F HA 0.751 5.278 4.527 -0.000 0.000 0.332 111 F C -0.351 175.423 175.800 -0.043 0.000 1.103 111 F CA -0.687 57.294 58.000 -0.031 0.000 0.979 111 F CB 1.664 40.667 39.000 0.004 0.000 1.137 111 F HN 0.469 nan 8.300 nan 0.000 0.463 112 L N 1.501 122.814 121.223 0.150 0.000 2.323 112 L HA 0.738 5.078 4.340 -0.000 0.000 0.265 112 L C 0.144 177.065 176.870 0.085 0.000 1.012 112 L CA -0.367 54.523 54.840 0.084 0.000 0.820 112 L CB 2.227 44.306 42.059 0.034 0.000 1.334 112 L HN 0.564 nan 8.230 nan 0.000 0.427 116 A N 4.003 126.854 122.820 0.052 0.000 2.440 116 A HA 0.816 5.136 4.320 -0.000 0.000 0.251 116 A C -0.055 177.551 177.584 0.037 0.000 1.089 116 A CA 0.098 52.165 52.037 0.049 0.000 0.779 116 A CB 0.919 19.954 19.000 0.060 0.000 1.022 116 A HN 1.919 nan 8.150 nan 0.000 0.492 117 V N 0.867 120.800 119.914 0.031 0.000 2.735 117 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 117 V C -0.415 175.691 176.094 0.021 0.000 1.061 117 V CA -0.842 61.473 62.300 0.024 0.000 0.913 117 V CB 1.676 33.512 31.823 0.021 0.000 1.005 117 V HN 0.964 nan 8.190 nan 0.000 0.428 118 D N 1.881 122.292 120.400 0.018 0.000 2.414 118 D HA 0.201 4.841 4.640 -0.000 0.000 0.259 118 D C 0.943 177.251 176.300 0.013 0.000 1.269 118 D CA 0.168 54.177 54.000 0.015 0.000 1.028 118 D CB 0.535 41.343 40.800 0.014 0.000 1.093 118 D HN 0.436 nan 8.370 nan 0.000 0.545 119 E N -1.607 118.599 120.200 0.011 0.000 2.338 119 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 119 E C 1.752 178.358 176.600 0.009 0.000 1.007 119 E CA 1.018 57.424 56.400 0.010 0.000 0.849 119 E CB -0.561 29.144 29.700 0.009 0.000 0.774 119 E HN 0.584 nan 8.360 nan 0.000 0.506 120 S N -1.217 114.488 115.700 0.010 0.000 2.575 120 S HA 0.332 4.802 4.470 -0.000 0.000 0.215 120 S C 1.750 176.356 174.600 0.010 0.000 0.966 120 S CA 0.409 58.615 58.200 0.009 0.000 0.911 120 S CB 0.439 63.644 63.200 0.008 0.000 0.780 120 S HN 0.624 nan 8.310 nan 0.000 0.514 121 G N 0.464 109.271 108.800 0.011 0.000 2.143 121 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.249 121 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.249 121 G C -0.016 174.892 174.900 0.013 0.000 0.981 121 G CA 0.170 45.277 45.100 0.012 0.000 0.665 121 G HN 0.627 nan 8.290 nan 0.000 0.528 122 K N 0.624 121.032 120.400 0.013 0.000 2.205 122 K HA 0.551 4.871 4.320 -0.000 0.000 0.279 122 K C -2.000 174.610 176.600 0.016 0.000 1.027 122 K CA -1.286 55.008 56.287 0.013 0.000 0.932 122 K CB 1.247 33.754 32.500 0.011 0.000 1.032 122 K HN 0.224 nan 8.250 nan 0.000 0.466 123 P HA -0.015 nan 4.420 nan 0.000 0.263 123 P C -0.615 176.698 177.300 0.020 0.000 1.175 123 P CA 0.330 63.442 63.100 0.020 0.000 0.761 123 P CB 0.363 32.074 31.700 0.018 0.000 0.794 124 K N 4.198 124.613 120.400 0.025 0.000 2.422 124 K HA 0.507 4.827 4.320 -0.000 0.000 0.251 124 K C -2.884 173.735 176.600 0.031 0.000 0.933 124 K CA -2.531 53.771 56.287 0.025 0.000 0.798 124 K CB 1.488 34.003 32.500 0.026 0.000 1.238 124 K HN 0.119 nan 8.250 nan 0.000 0.428 125 P HA -0.066 nan 4.420 nan 0.000 0.266 125 P C -0.871 176.456 177.300 0.044 0.000 1.195 125 P CA -0.424 62.695 63.100 0.032 0.000 0.768 125 P CB 0.670 32.383 31.700 0.023 0.000 0.838 126 V N 1.090 121.040 119.914 0.060 0.000 2.715 126 V HA 0.746 4.866 4.120 -0.000 0.000 0.310 126 V C -2.424 173.726 176.094 0.092 0.000 1.054 126 V CA -2.802 59.554 62.300 0.093 0.000 0.928 126 V CB 1.376 33.292 31.823 0.156 0.000 1.007 126 V HN 0.351 nan 8.190 nan 0.000 0.437 127 P HA 0.278 nan 4.420 nan 0.000 0.272 127 P C -0.601 176.823 177.300 0.207 0.000 1.230 127 P CA -0.242 62.892 63.100 0.057 0.000 0.788 127 P CB 0.527 32.222 31.700 -0.008 0.000 0.949 128 Q N -0.445 119.419 119.800 0.106 0.000 2.443 128 Q HA 0.368 4.708 4.340 -0.000 0.000 0.232 128 Q C -0.341 175.819 176.000 0.266 0.000 1.026 128 Q CA -0.565 55.328 55.803 0.149 0.000 0.924 128 Q CB 0.829 29.603 28.738 0.060 0.000 1.256 128 Q HN 0.211 nan 8.270 nan 0.000 0.519 129 V N 0.855 120.906 119.914 0.229 0.000 2.630 129 V HA 0.193 4.313 4.120 -0.000 0.000 0.305 129 V C -1.110 175.045 176.094 0.102 0.000 1.046 129 V CA -0.423 62.012 62.300 0.226 0.000 0.934 129 V CB 1.792 33.686 31.823 0.119 0.000 1.003 129 V HN 0.729 nan 8.190 nan 0.000 0.451 130 E N 7.600 127.832 120.200 0.054 0.000 2.063 130 E HA 0.367 4.717 4.350 -0.000 0.000 0.265 130 E C -2.596 173.957 176.600 -0.078 0.000 0.919 130 E CA -1.803 54.559 56.400 -0.064 0.000 0.756 130 E CB 1.357 31.041 29.700 -0.027 0.000 1.120 130 E HN 0.535 nan 8.360 nan 0.000 0.414 131 P HA 0.013 nan 4.420 nan 0.000 0.275 131 P C -0.355 176.890 177.300 -0.091 0.000 1.227 131 P CA 0.147 63.185 63.100 -0.104 0.000 0.781 131 P CB 1.472 33.089 31.700 -0.139 0.000 0.906 132 Q N 0.095 119.856 119.800 -0.065 0.000 2.577 132 Q HA 0.066 4.405 4.340 -0.000 0.000 0.242 132 Q C 0.711 176.679 176.000 -0.053 0.000 0.818 132 Q CA 0.323 56.091 55.803 -0.058 0.000 0.962 132 Q CB -0.084 28.623 28.738 -0.051 0.000 1.272 132 Q HN 0.603 nan 8.270 nan 0.000 0.593 133 T N -0.355 114.161 114.554 -0.063 0.000 2.802 133 T HA 0.063 4.413 4.350 -0.000 0.000 0.305 133 T C 1.021 175.703 174.700 -0.030 0.000 1.053 133 T CA -0.370 61.699 62.100 -0.052 0.000 1.058 133 T CB 0.908 69.732 68.868 -0.074 0.000 0.988 133 T HN -0.035 nan 8.240 nan 0.000 0.539 134 E N 0.451 120.640 120.200 -0.018 0.000 2.153 134 E HA -0.144 4.205 4.350 -0.000 0.000 0.194 134 E C 1.935 178.540 176.600 0.008 0.000 0.988 134 E CA 1.289 57.686 56.400 -0.004 0.000 0.811 134 E CB -0.306 29.393 29.700 -0.002 0.000 0.746 134 E HN 0.953 nan 8.360 nan 0.000 0.466 135 E N 1.120 121.322 120.200 0.005 0.000 2.051 135 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 135 E C 1.763 178.393 176.600 0.050 0.000 0.991 135 E CA 1.236 57.648 56.400 0.020 0.000 0.799 135 E CB 0.083 29.794 29.700 0.019 0.000 0.748 135 E HN 0.276 nan 8.360 nan 0.000 0.449 136 E N 0.388 120.611 120.200 0.039 0.000 2.085 136 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 136 E C 2.153 178.820 176.600 0.111 0.000 0.994 136 E CA 1.349 57.804 56.400 0.091 0.000 0.801 136 E CB 0.021 29.724 29.700 0.005 0.000 0.743 136 E HN 0.191 nan 8.360 nan 0.000 0.453 137 K N 0.461 120.894 120.400 0.054 0.000 2.057 137 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 137 K C 2.283 178.949 176.600 0.110 0.000 1.049 137 K CA 1.110 57.434 56.287 0.061 0.000 0.931 137 K CB -0.127 32.382 32.500 0.014 0.000 0.714 137 K HN -0.004 nan 8.250 nan 0.000 0.440 138 R N 1.411 121.956 120.500 0.074 0.000 2.081 138 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 138 R C 2.148 178.491 176.300 0.071 0.000 1.131 138 R CA 1.168 57.304 56.100 0.061 0.000 0.960 138 R CB -0.250 30.072 30.300 0.036 0.000 0.856 138 R HN 0.116 nan 8.270 nan 0.000 0.436 139 L N -0.332 120.949 121.223 0.096 0.000 2.046 139 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 139 L C 2.454 179.381 176.870 0.095 0.000 1.077 139 L CA 1.354 56.254 54.840 0.099 0.000 0.747 139 L CB -0.679 41.468 42.059 0.147 0.000 0.896 139 L HN 0.264 nan 8.230 nan 0.000 0.432 140 Y N 1.365 121.693 120.300 0.046 0.000 2.145 140 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 140 Y C 2.758 178.637 175.900 -0.034 0.000 1.145 140 Y CA 2.020 60.157 58.100 0.063 0.000 1.148 140 Y CB -0.261 38.274 38.460 0.124 0.000 0.981 140 Y HN 0.016 nan 8.280 nan 0.000 0.507 141 E N -1.186 119.109 120.200 0.159 0.000 2.153 141 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 141 E C 2.069 178.611 176.600 -0.096 0.000 0.988 141 E CA 1.525 57.955 56.400 0.050 0.000 0.811 141 E CB -0.942 28.799 29.700 0.069 0.000 0.746 141 E HN 0.796 nan 8.360 nan 0.000 0.466 142 T N -2.330 112.153 114.554 -0.118 0.000 3.086 142 T HA 0.423 4.772 4.350 -0.000 0.000 0.250 142 T C 1.901 176.433 174.700 -0.280 0.000 1.074 142 T CA 0.518 62.522 62.100 -0.159 0.000 0.988 142 T CB 0.373 69.180 68.868 -0.102 0.000 0.988 142 T HN 0.263 nan 8.240 nan 0.000 0.530 143 A N 2.893 125.463 122.820 -0.417 0.000 1.898 143 A HA 0.199 4.518 4.320 -0.000 0.000 0.216 143 A C 0.148 177.415 177.584 -0.528 0.000 1.181 143 A CA 0.771 52.471 52.037 -0.561 0.000 0.620 143 A CB -1.471 17.044 19.000 -0.808 0.000 0.819 143 A HN 0.431 nan 8.150 nan 0.000 0.442 144 P HA -0.176 nan 4.420 nan 0.000 0.216 144 P C 1.746 178.922 177.300 -0.207 0.000 1.153 144 P CA 2.025 64.934 63.100 -0.319 0.000 0.858 144 P CB -0.087 31.466 31.700 -0.244 0.000 0.789 145 A N -0.212 122.491 122.820 -0.194 0.000 1.902 145 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 145 A C 2.244 179.737 177.584 -0.152 0.000 1.181 145 A CA 1.549 53.500 52.037 -0.143 0.000 0.623 145 A CB -1.026 17.899 19.000 -0.125 0.000 0.818 145 A HN 0.082 nan 8.150 nan 0.000 0.443 146 R N -0.683 119.690 120.500 -0.212 0.000 2.092 146 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 146 R C 2.334 178.532 176.300 -0.169 0.000 1.119 146 R CA 1.500 57.467 56.100 -0.221 0.000 0.970 146 R CB -0.243 29.831 30.300 -0.376 0.000 0.864 146 R HN 0.579 nan 8.270 nan 0.000 0.440 147 K N 0.844 121.144 120.400 -0.167 0.000 2.057 147 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 147 K C 1.958 178.513 176.600 -0.076 0.000 1.050 147 K CA 1.507 57.730 56.287 -0.107 0.000 0.935 147 K CB 0.098 32.544 32.500 -0.089 0.000 0.715 147 K HN -0.090 nan 8.250 nan 0.000 0.439 148 E N 1.171 121.322 120.200 -0.082 0.000 2.077 148 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 148 E C 1.575 178.144 176.600 -0.052 0.000 0.989 148 E CA 1.721 58.085 56.400 -0.059 0.000 0.800 148 E CB -0.336 29.328 29.700 -0.060 0.000 0.746 148 E HN 0.348 nan 8.360 nan 0.000 0.452 149 N N 0.037 118.700 118.700 -0.062 0.000 2.166 149 N HA -0.147 4.592 4.740 -0.000 0.000 0.186 149 N C 1.666 177.153 175.510 -0.039 0.000 1.019 149 N CA 1.470 54.491 53.050 -0.049 0.000 0.856 149 N CB 0.003 38.456 38.487 -0.056 0.000 0.993 149 N HN 0.096 nan 8.380 nan 0.000 0.426 150 R N -0.316 120.157 120.500 -0.044 0.000 2.092 150 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 150 R C 2.248 178.535 176.300 -0.022 0.000 1.119 150 R CA 1.154 57.236 56.100 -0.030 0.000 0.970 150 R CB -0.103 30.178 30.300 -0.031 0.000 0.864 150 R HN 0.075 nan 8.270 nan 0.000 0.440 151 K N 0.562 120.947 120.400 -0.025 0.000 2.026 151 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 151 K C 2.345 178.935 176.600 -0.017 0.000 1.048 151 K CA 1.608 57.884 56.287 -0.019 0.000 0.929 151 K CB -0.297 32.191 32.500 -0.020 0.000 0.713 151 K HN 0.180 nan 8.250 nan 0.000 0.439 152 K N 0.438 120.826 120.400 -0.020 0.000 2.057 152 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 152 K C 2.394 178.986 176.600 -0.013 0.000 1.049 152 K CA 1.891 58.168 56.287 -0.017 0.000 0.931 152 K CB -0.483 32.005 32.500 -0.019 0.000 0.714 152 K HN 0.706 nan 8.250 nan 0.000 0.440 153 R N 0.445 120.937 120.500 -0.014 0.000 2.148 153 R HA 0.139 4.478 4.340 -0.000 0.000 0.223 153 R C 2.162 178.457 176.300 -0.008 0.000 1.088 153 R CA 1.405 57.498 56.100 -0.010 0.000 0.985 153 R CB -0.301 29.993 30.300 -0.010 0.000 0.880 153 R HN 0.242 nan 8.270 nan 0.000 0.451 154 A N 1.091 123.907 122.820 -0.008 0.000 2.218 154 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 154 A C 1.045 178.626 177.584 -0.005 0.000 1.168 154 A CA 0.239 52.273 52.037 -0.006 0.000 0.804 154 A CB -0.016 18.981 19.000 -0.005 0.000 0.834 154 A HN 0.497 nan 8.150 nan 0.000 0.482 155 A N -0.155 122.661 122.820 -0.007 0.000 2.332 155 A HA 0.594 4.914 4.320 -0.000 0.000 0.258 155 A C 0.382 177.963 177.584 -0.005 0.000 1.087 155 A CA -0.418 51.616 52.037 -0.006 0.000 0.802 155 A CB 0.085 19.081 19.000 -0.007 0.000 1.042 155 A HN 0.408 nan 8.150 nan 0.000 0.489 156 L N 0.000 121.221 121.223 -0.004 0.000 2.949 156 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 156 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 156 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502