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 2p2c_1_Q DATA FIRST_RESID 12 DATA SEQUENCE SDLGKKLLEA ARAGQDDEVR ILMANGADVN ATDWLGHTPL HLAAKTGHLE DATA SEQUENCE IVEVLLKYGA DVNAWDNYGA TPLHLAADNG HLEIVEVLLK HGADVNAKDY DATA SEQUENCE EGFTPLHLAA YDGHLEIVEV LLKYGADVNA QDKFGKTAFD ISIDNGNEDL DATA SEQUENCE AEILQKLN 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.597 174.600 -0.005 0.000 1.055 12 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 12 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 13 D N 1.599 121.997 120.400 -0.004 0.000 2.383 13 D HA 0.232 4.870 4.640 -0.002 0.000 0.252 13 D C 0.968 177.267 176.300 -0.002 0.000 1.166 13 D CA -0.071 53.929 54.000 -0.000 0.000 0.879 13 D CB 0.990 41.792 40.800 0.003 0.000 1.164 13 D HN 0.255 nan 8.370 nan 0.000 0.462 14 L N 4.531 125.752 121.223 -0.003 0.000 2.089 14 L HA -0.160 4.179 4.340 -0.002 0.000 0.213 14 L C 2.569 179.435 176.870 -0.006 0.000 1.079 14 L CA 1.932 56.767 54.840 -0.009 0.000 0.758 14 L CB -1.007 41.045 42.059 -0.011 0.000 0.891 14 L HN 0.608 nan 8.230 nan 0.000 0.433 15 G N 0.983 109.785 108.800 0.003 0.000 2.721 15 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.218 15 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.218 15 G C 1.529 176.435 174.900 0.010 0.000 1.265 15 G CA 1.400 46.506 45.100 0.011 0.000 0.796 15 G HN 0.592 nan 8.290 nan 0.000 0.620 16 K N -0.110 120.296 120.400 0.011 0.000 2.160 16 K HA -0.089 4.229 4.320 -0.002 0.000 0.206 16 K C 2.292 178.892 176.600 0.000 0.000 1.047 16 K CA 1.664 57.957 56.287 0.010 0.000 0.930 16 K CB -0.080 32.423 32.500 0.005 0.000 0.720 16 K HN 0.145 nan 8.250 nan 0.000 0.450 17 K N 0.748 121.144 120.400 -0.006 0.000 2.103 17 K HA -0.058 4.260 4.320 -0.002 0.000 0.204 17 K C 2.079 178.667 176.600 -0.021 0.000 1.052 17 K CA 0.962 57.240 56.287 -0.015 0.000 0.945 17 K CB -0.304 32.186 32.500 -0.017 0.000 0.722 17 K HN 0.274 nan 8.250 nan 0.000 0.443 18 L N 1.124 122.335 121.223 -0.020 0.000 2.056 18 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 18 L C 2.086 178.943 176.870 -0.021 0.000 1.078 18 L CA 1.332 56.155 54.840 -0.030 0.000 0.749 18 L CB -0.473 41.569 42.059 -0.029 0.000 0.901 18 L HN 0.048 nan 8.230 nan 0.000 0.433 19 L N -0.486 120.734 121.223 -0.004 0.000 1.976 19 L HA -0.180 4.158 4.340 -0.002 0.000 0.209 19 L C 2.558 179.423 176.870 -0.008 0.000 1.071 19 L CA 1.359 56.203 54.840 0.007 0.000 0.746 19 L CB -0.660 41.417 42.059 0.030 0.000 0.890 19 L HN 0.245 nan 8.230 nan 0.000 0.432 20 E N -0.226 119.970 120.200 -0.008 0.000 2.409 20 E HA -0.132 4.217 4.350 -0.002 0.000 0.198 20 E C 1.938 178.515 176.600 -0.038 0.000 1.024 20 E CA 0.969 57.359 56.400 -0.017 0.000 0.861 20 E CB 0.009 29.702 29.700 -0.012 0.000 0.788 20 E HN 0.493 nan 8.360 nan 0.000 0.521 21 A N 1.069 123.863 122.820 -0.043 0.000 1.861 21 A HA 0.122 4.441 4.320 -0.002 0.000 0.212 21 A C 2.409 179.937 177.584 -0.094 0.000 1.199 21 A CA 1.288 53.291 52.037 -0.057 0.000 0.613 21 A CB -0.582 18.390 19.000 -0.047 0.000 0.846 21 A HN 0.243 nan 8.150 nan 0.000 0.446 22 A N 1.088 123.856 122.820 -0.086 0.000 1.903 22 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 22 A C 2.138 179.590 177.584 -0.220 0.000 1.191 22 A CA 2.636 54.603 52.037 -0.117 0.000 0.638 22 A CB -0.523 18.444 19.000 -0.056 0.000 0.823 22 A HN 0.661 nan 8.150 nan 0.000 0.451 23 R N -0.149 120.254 120.500 -0.162 0.000 2.276 23 R HA 0.338 4.676 4.340 -0.002 0.000 0.203 23 R C 1.560 177.726 176.300 -0.223 0.000 1.017 23 R CA 1.607 57.598 56.100 -0.183 0.000 1.010 23 R CB -0.810 29.436 30.300 -0.090 0.000 0.900 23 R HN 0.307 nan 8.270 nan 0.000 0.469 24 A N -0.662 122.039 122.820 -0.198 0.000 2.044 24 A HA 0.521 4.839 4.320 -0.002 0.000 0.213 24 A C 1.787 179.289 177.584 -0.137 0.000 1.169 24 A CA 0.708 52.670 52.037 -0.125 0.000 0.724 24 A CB -0.095 18.866 19.000 -0.064 0.000 0.840 24 A HN 0.579 nan 8.150 nan 0.000 0.463 25 G N -1.278 107.344 108.800 -0.297 0.000 2.799 25 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.200 25 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.200 25 G C 0.114 175.019 174.900 0.007 0.000 1.206 25 G CA -0.145 44.901 45.100 -0.091 0.000 0.827 25 G HN 0.467 nan 8.290 nan 0.000 0.511 26 Q N 1.727 121.519 119.800 -0.013 0.000 4.051 26 Q HA 0.014 4.353 4.340 -0.002 0.000 0.398 26 Q C 0.634 176.634 176.000 0.000 0.000 1.037 26 Q CA 0.936 56.736 55.803 -0.005 0.000 1.328 26 Q CB 0.059 28.783 28.738 -0.023 0.000 1.070 26 Q HN 0.695 nan 8.270 nan 0.000 0.484 27 D N 1.728 122.142 120.400 0.024 0.000 2.144 27 D HA -0.119 4.520 4.640 -0.002 0.000 0.207 27 D C 0.902 177.207 176.300 0.008 0.000 0.970 27 D CA 0.733 54.748 54.000 0.026 0.000 0.853 27 D CB 0.143 40.967 40.800 0.039 0.000 1.007 27 D HN 0.435 nan 8.370 nan 0.000 0.469 28 D N 0.537 120.941 120.400 0.007 0.000 2.092 28 D HA -0.191 4.447 4.640 -0.002 0.000 0.193 28 D C 1.932 178.226 176.300 -0.011 0.000 0.994 28 D CA 1.127 55.127 54.000 0.001 0.000 0.828 28 D CB -0.231 40.571 40.800 0.003 0.000 0.963 28 D HN 0.110 nan 8.370 nan 0.000 0.450 29 E N 1.115 121.306 120.200 -0.014 0.000 2.108 29 E HA -0.198 4.151 4.350 -0.002 0.000 0.203 29 E C 2.027 178.603 176.600 -0.040 0.000 1.022 29 E CA 1.390 57.776 56.400 -0.024 0.000 0.823 29 E CB -0.399 29.287 29.700 -0.024 0.000 0.744 29 E HN 0.124 nan 8.360 nan 0.000 0.456 30 V N 0.644 120.533 119.914 -0.042 0.000 2.407 30 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 30 V C 2.467 178.502 176.094 -0.098 0.000 1.055 30 V CA 2.263 64.524 62.300 -0.065 0.000 1.049 30 V CB -0.629 31.164 31.823 -0.051 0.000 0.662 30 V HN 0.242 nan 8.190 nan 0.000 0.455 31 R N -0.040 120.420 120.500 -0.067 0.000 2.070 31 R HA -0.081 4.257 4.340 -0.002 0.000 0.233 31 R C 2.322 178.566 176.300 -0.094 0.000 1.137 31 R CA 1.813 57.869 56.100 -0.073 0.000 0.945 31 R CB -0.520 29.775 30.300 -0.009 0.000 0.845 31 R HN 0.398 nan 8.270 nan 0.000 0.430 32 I N 1.161 121.698 120.570 -0.056 0.000 2.091 32 I HA -0.356 3.812 4.170 -0.002 0.000 0.239 32 I C 2.389 178.464 176.117 -0.070 0.000 1.061 32 I CA 1.581 62.854 61.300 -0.044 0.000 1.317 32 I CB -0.412 37.571 38.000 -0.027 0.000 1.031 32 I HN 0.148 nan 8.210 nan 0.000 0.401 33 L N -0.618 120.557 121.223 -0.080 0.000 2.081 33 L HA -0.283 4.056 4.340 -0.002 0.000 0.212 33 L C 2.660 179.446 176.870 -0.140 0.000 1.080 33 L CA 1.168 55.956 54.840 -0.087 0.000 0.754 33 L CB -0.460 41.553 42.059 -0.076 0.000 0.893 33 L HN 0.330 nan 8.230 nan 0.000 0.433 34 M N -0.661 118.786 119.600 -0.254 0.000 2.117 34 M HA -0.130 4.349 4.480 -0.002 0.000 0.262 34 M C 2.580 178.679 176.300 -0.335 0.000 1.065 34 M CA 1.918 56.919 55.300 -0.498 0.000 1.114 34 M CB -1.519 30.425 32.600 -1.093 0.000 1.361 34 M HN 0.273 nan 8.290 nan 0.000 0.408 35 A N 0.275 122.991 122.820 -0.172 0.000 1.940 35 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 35 A C 1.935 179.534 177.584 0.025 0.000 1.176 35 A CA 1.671 53.718 52.037 0.016 0.000 0.631 35 A CB -1.002 18.016 19.000 0.030 0.000 0.814 35 A HN 0.663 nan 8.150 nan 0.000 0.446 36 N N -0.589 118.102 118.700 -0.015 0.000 2.515 36 N HA 0.131 4.869 4.740 -0.002 0.000 0.191 36 N C 0.797 176.312 175.510 0.009 0.000 1.182 36 N CA 0.561 53.612 53.050 0.000 0.000 0.879 36 N CB 0.012 38.493 38.487 -0.011 0.000 0.984 36 N HN 0.642 nan 8.380 nan 0.000 0.453 37 G N 0.961 109.770 108.800 0.015 0.000 2.182 37 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.248 37 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.248 37 G C 0.155 175.063 174.900 0.013 0.000 1.042 37 G CA 0.083 45.205 45.100 0.036 0.000 0.775 37 G HN 0.478 nan 8.290 nan 0.000 0.501 38 A N 0.047 122.853 122.820 -0.024 0.000 2.477 38 A HA 0.458 4.777 4.320 -0.002 0.000 0.246 38 A C 0.753 178.335 177.584 -0.002 0.000 1.078 38 A CA 0.426 52.449 52.037 -0.023 0.000 0.770 38 A CB 0.384 19.352 19.000 -0.053 0.000 1.011 38 A HN 0.525 nan 8.150 nan 0.000 0.494 39 D N 2.794 123.202 120.400 0.013 0.000 2.346 39 D HA -0.029 4.610 4.640 -0.002 0.000 0.267 39 D C 0.673 176.992 176.300 0.031 0.000 1.320 39 D CA 0.256 54.275 54.000 0.030 0.000 0.951 39 D CB 0.708 41.527 40.800 0.032 0.000 1.079 39 D HN 0.234 nan 8.370 nan 0.000 0.509 40 V N 4.429 124.369 119.914 0.043 0.000 3.515 40 V HA -0.027 4.092 4.120 -0.002 0.000 0.298 40 V C 0.504 176.636 176.094 0.064 0.000 1.206 40 V CA 0.848 63.177 62.300 0.047 0.000 1.253 40 V CB -1.285 30.584 31.823 0.076 0.000 1.035 40 V HN 0.499 nan 8.190 nan 0.000 0.428 41 N N 0.303 119.041 118.700 0.063 0.000 2.466 41 N HA 0.413 5.152 4.740 -0.002 0.000 0.272 41 N C 0.177 175.729 175.510 0.071 0.000 1.455 41 N CA 0.093 53.189 53.050 0.076 0.000 0.875 41 N CB 0.848 39.381 38.487 0.077 0.000 1.372 41 N HN 0.479 nan 8.380 nan 0.000 0.492 42 A N 0.787 123.644 122.820 0.061 0.000 2.366 42 A HA 0.534 4.852 4.320 -0.002 0.000 0.249 42 A C 0.627 178.249 177.584 0.062 0.000 1.084 42 A CA 0.199 52.268 52.037 0.053 0.000 0.794 42 A CB 0.355 19.380 19.000 0.041 0.000 1.034 42 A HN 0.218 nan 8.150 nan 0.000 0.491 43 T N -0.967 113.618 114.554 0.052 0.000 2.883 43 T HA 0.655 5.003 4.350 -0.002 0.000 0.296 43 T C -0.879 173.857 174.700 0.060 0.000 1.117 43 T CA -0.819 61.305 62.100 0.040 0.000 1.006 43 T CB 1.432 70.304 68.868 0.007 0.000 1.191 43 T HN 0.488 nan 8.240 nan 0.000 0.508 44 D N -0.161 120.276 120.400 0.062 0.000 2.529 44 D HA 0.337 4.976 4.640 -0.002 0.000 0.273 44 D C 0.820 177.214 176.300 0.156 0.000 1.197 44 D CA -0.702 53.398 54.000 0.167 0.000 1.070 44 D CB 0.323 41.247 40.800 0.207 0.000 1.134 44 D HN 0.909 nan 8.370 nan 0.000 0.590 45 W N -0.166 121.106 121.300 -0.046 0.000 2.721 45 W HA 0.087 4.746 4.660 -0.001 0.000 0.245 45 W C 0.136 176.592 176.519 -0.105 0.000 1.276 45 W CA 0.260 57.567 57.345 -0.063 0.000 1.342 45 W CB -0.141 29.292 29.460 -0.046 0.000 1.135 45 W HN 0.100 nan 8.180 nan 0.000 0.654 46 L N 0.971 121.886 121.223 -0.513 0.000 2.609 46 L HA 0.428 4.766 4.340 -0.002 0.000 0.230 46 L C 1.889 178.376 176.870 -0.638 0.000 1.087 46 L CA 0.686 55.065 54.840 -0.769 0.000 0.874 46 L CB -0.221 41.285 42.059 -0.922 0.000 1.114 46 L HN 0.337 nan 8.230 nan 0.000 0.488 47 G N -0.603 107.951 108.800 -0.409 0.000 2.195 47 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.224 47 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.224 47 G C 0.077 174.715 174.900 -0.438 0.000 0.990 47 G CA -0.282 44.582 45.100 -0.393 0.000 0.639 47 G HN 0.437 nan 8.290 nan 0.000 0.514 48 H N 1.580 120.428 119.070 -0.370 0.000 2.852 48 H HA 0.493 5.048 4.556 -0.002 0.000 0.362 48 H C 1.185 176.443 175.328 -0.118 0.000 1.122 48 H CA 1.451 57.269 56.048 -0.383 0.000 1.419 48 H CB 0.817 30.430 29.762 -0.248 0.000 1.401 48 H HN 0.440 nan 8.280 nan 0.000 0.609 49 T N -0.632 114.041 114.554 0.198 0.000 2.940 49 T HA 0.245 4.594 4.350 -0.002 0.000 0.288 49 T C -1.997 172.820 174.700 0.196 0.000 1.045 49 T CA -2.313 59.919 62.100 0.220 0.000 1.018 49 T CB 1.866 70.908 68.868 0.290 0.000 1.151 49 T HN 0.232 nan 8.240 nan 0.000 0.529 50 P HA -0.112 nan 4.420 nan 0.000 0.216 50 P C 1.742 179.090 177.300 0.079 0.000 1.157 50 P CA 0.518 63.660 63.100 0.071 0.000 0.880 50 P CB -0.060 31.662 31.700 0.036 0.000 0.791 51 L N -1.157 120.112 121.223 0.077 0.000 2.013 51 L HA -0.240 4.099 4.340 -0.002 0.000 0.212 51 L C 2.221 179.130 176.870 0.066 0.000 1.073 51 L CA 2.061 56.924 54.840 0.037 0.000 0.753 51 L CB -1.570 40.481 42.059 -0.013 0.000 0.890 51 L HN 0.033 nan 8.230 nan 0.000 0.432 52 H N -0.953 118.160 119.070 0.070 0.000 2.265 52 H HA -0.218 4.337 4.556 -0.003 0.000 0.293 52 H C 2.228 177.602 175.328 0.077 0.000 1.089 52 H CA 2.570 58.682 56.048 0.107 0.000 1.244 52 H CB -0.296 29.573 29.762 0.178 0.000 1.355 52 H HN 0.292 nan 8.280 nan 0.000 0.485 53 L N -0.332 121.004 121.223 0.190 0.000 2.043 53 L HA -0.249 4.090 4.340 -0.002 0.000 0.212 53 L C 2.784 179.683 176.870 0.048 0.000 1.075 53 L CA 1.069 55.935 54.840 0.044 0.000 0.752 53 L CB -0.702 41.354 42.059 -0.005 0.000 0.891 53 L HN 0.391 nan 8.230 nan 0.000 0.432 54 A N -0.049 122.806 122.820 0.057 0.000 1.898 54 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 54 A C 2.557 180.222 177.584 0.136 0.000 1.181 54 A CA 1.583 53.666 52.037 0.076 0.000 0.620 54 A CB -0.595 18.437 19.000 0.054 0.000 0.819 54 A HN 0.396 nan 8.150 nan 0.000 0.442 55 A N 0.284 123.164 122.820 0.100 0.000 1.858 55 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 55 A C 2.144 179.798 177.584 0.117 0.000 1.190 55 A CA 2.129 54.222 52.037 0.093 0.000 0.617 55 A CB -0.531 18.489 19.000 0.033 0.000 0.827 55 A HN 0.600 nan 8.150 nan 0.000 0.443 56 K N -0.256 120.208 120.400 0.105 0.000 2.026 56 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 56 K C 1.950 178.613 176.600 0.105 0.000 1.048 56 K CA 2.252 58.579 56.287 0.065 0.000 0.929 56 K CB -0.477 32.059 32.500 0.059 0.000 0.713 56 K HN 0.560 nan 8.250 nan 0.000 0.439 57 T N -3.156 111.507 114.554 0.183 0.000 3.023 57 T HA 0.147 4.495 4.350 -0.002 0.000 0.266 57 T C 1.207 176.157 174.700 0.418 0.000 1.093 57 T CA 0.489 62.759 62.100 0.283 0.000 1.129 57 T CB -0.076 68.939 68.868 0.246 0.000 0.899 57 T HN 0.467 nan 8.240 nan 0.000 0.491 58 G N 1.339 110.404 108.800 0.443 0.000 2.270 58 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.224 58 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.224 58 G C -0.471 174.389 174.900 -0.066 0.000 1.079 58 G CA -0.323 44.904 45.100 0.211 0.000 0.807 58 G HN 0.709 nan 8.290 nan 0.000 0.492 59 H N -0.183 118.897 119.070 0.017 0.000 2.556 59 H HA 0.415 4.970 4.556 -0.002 0.000 0.240 59 H C 1.536 176.858 175.328 -0.011 0.000 1.543 59 H CA -0.314 55.728 56.048 -0.011 0.000 1.287 59 H CB 0.911 30.673 29.762 -0.000 0.000 1.529 59 H HN 0.263 nan 8.280 nan 0.000 0.553 60 L N 1.305 122.537 121.223 0.015 0.000 2.021 60 L HA -0.220 4.119 4.340 -0.002 0.000 0.215 60 L C 1.845 178.725 176.870 0.016 0.000 1.074 60 L CA 1.975 56.817 54.840 0.004 0.000 0.760 60 L CB -0.142 41.897 42.059 -0.033 0.000 0.889 60 L HN 0.572 nan 8.230 nan 0.000 0.433 61 E N -0.547 119.666 120.200 0.022 0.000 2.160 61 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 61 E C 2.154 178.778 176.600 0.041 0.000 0.991 61 E CA 1.788 58.205 56.400 0.028 0.000 0.810 61 E CB -0.203 29.514 29.700 0.028 0.000 0.742 61 E HN 0.672 nan 8.360 nan 0.000 0.466 62 I N 0.075 120.682 120.570 0.061 0.000 2.716 62 I HA -0.145 4.023 4.170 -0.002 0.000 0.259 62 I C 2.173 178.310 176.117 0.033 0.000 1.172 62 I CA 0.292 61.620 61.300 0.046 0.000 1.478 62 I CB 0.040 38.068 38.000 0.047 0.000 1.104 62 I HN -0.068 nan 8.210 nan 0.000 0.439 63 V N 1.026 120.959 119.914 0.032 0.000 2.515 63 V HA -0.241 3.878 4.120 -0.002 0.000 0.250 63 V C 2.454 178.531 176.094 -0.029 0.000 1.058 63 V CA 1.922 64.222 62.300 0.001 0.000 1.064 63 V CB -0.544 31.275 31.823 -0.006 0.000 0.675 63 V HN 0.410 nan 8.190 nan 0.000 0.461 64 E N 0.241 120.433 120.200 -0.013 0.000 2.033 64 E HA -0.155 4.193 4.350 -0.002 0.000 0.189 64 E C 2.180 178.804 176.600 0.040 0.000 0.979 64 E CA 1.387 57.780 56.400 -0.012 0.000 0.802 64 E CB -0.303 29.400 29.700 0.005 0.000 0.763 64 E HN 0.263 nan 8.360 nan 0.000 0.449 65 V N 0.511 120.462 119.914 0.062 0.000 2.490 65 V HA -0.191 3.927 4.120 -0.002 0.000 0.250 65 V C 2.002 178.190 176.094 0.156 0.000 1.061 65 V CA 1.482 63.852 62.300 0.115 0.000 1.064 65 V CB -0.293 31.582 31.823 0.087 0.000 0.670 65 V HN 0.337 nan 8.190 nan 0.000 0.461 66 L N -0.721 120.552 121.223 0.084 0.000 1.988 66 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 66 L C 2.518 179.461 176.870 0.121 0.000 1.071 66 L CA 2.057 56.947 54.840 0.083 0.000 0.744 66 L CB -0.499 41.580 42.059 0.034 0.000 0.893 66 L HN 0.302 nan 8.230 nan 0.000 0.433 67 L N -0.240 121.021 121.223 0.064 0.000 2.129 67 L HA -0.275 4.063 4.340 -0.002 0.000 0.212 67 L C 2.502 179.458 176.870 0.143 0.000 1.087 67 L CA 1.225 56.108 54.840 0.072 0.000 0.757 67 L CB -0.418 41.601 42.059 -0.066 0.000 0.896 67 L HN 0.211 nan 8.230 nan 0.000 0.434 68 K N -0.716 119.775 120.400 0.152 0.000 2.283 68 K HA -0.134 4.185 4.320 -0.002 0.000 0.202 68 K C 0.601 177.216 176.600 0.026 0.000 1.048 68 K CA 0.919 57.268 56.287 0.104 0.000 0.948 68 K CB 0.048 32.610 32.500 0.105 0.000 0.742 68 K HN 0.173 nan 8.250 nan 0.000 0.458 69 Y N 0.183 120.505 120.300 0.037 0.000 2.933 69 Y HA 0.228 4.777 4.550 -0.001 0.000 0.380 69 Y C 0.967 176.886 175.900 0.032 0.000 1.056 69 Y CA -0.158 57.960 58.100 0.031 0.000 1.704 69 Y CB 0.402 38.877 38.460 0.026 0.000 1.558 69 Y HN 0.202 nan 8.280 nan 0.000 0.501 70 G N 0.296 109.156 108.800 0.100 0.000 2.233 70 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.270 70 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.270 70 G C 0.517 175.472 174.900 0.091 0.000 1.011 70 G CA 0.158 45.305 45.100 0.079 0.000 0.762 70 G HN 0.751 nan 8.290 nan 0.000 0.511 71 A N 0.013 122.898 122.820 0.108 0.000 2.520 71 A HA 0.439 4.757 4.320 -0.002 0.000 0.245 71 A C 0.634 178.253 177.584 0.059 0.000 1.072 71 A CA 0.622 52.709 52.037 0.084 0.000 0.761 71 A CB 0.322 19.368 19.000 0.077 0.000 1.004 71 A HN 0.571 nan 8.150 nan 0.000 0.499 72 D N 2.488 122.918 120.400 0.049 0.000 2.382 72 D HA 0.060 4.699 4.640 -0.002 0.000 0.259 72 D C 0.809 177.105 176.300 -0.006 0.000 1.224 72 D CA 0.267 54.283 54.000 0.027 0.000 0.894 72 D CB 1.124 41.946 40.800 0.037 0.000 1.127 72 D HN 0.198 nan 8.370 nan 0.000 0.487 73 V N 4.222 124.125 119.914 -0.018 0.000 3.306 73 V HA 0.039 4.158 4.120 -0.002 0.000 0.264 73 V C 0.371 176.403 176.094 -0.104 0.000 1.149 73 V CA 0.738 63.004 62.300 -0.057 0.000 1.143 73 V CB -0.374 31.438 31.823 -0.019 0.000 0.767 73 V HN 0.441 nan 8.190 nan 0.000 0.476 74 N N 1.499 120.136 118.700 -0.104 0.000 2.699 74 N HA 0.493 5.232 4.740 -0.002 0.000 0.317 74 N C -0.259 175.126 175.510 -0.208 0.000 1.661 74 N CA 0.476 53.426 53.050 -0.166 0.000 0.979 74 N CB 0.951 39.333 38.487 -0.176 0.000 1.329 74 N HN 0.518 nan 8.380 nan 0.000 0.497 75 A N 0.240 122.993 122.820 -0.112 0.000 2.281 75 A HA 0.828 5.146 4.320 -0.002 0.000 0.329 75 A C -0.855 176.908 177.584 0.298 0.000 1.122 75 A CA -0.497 51.580 52.037 0.066 0.000 0.850 75 A CB 1.050 20.171 19.000 0.201 0.000 1.207 75 A HN 0.331 nan 8.150 nan 0.000 0.495 76 W N 0.643 122.098 121.300 0.259 0.000 2.962 76 W HA 0.664 5.322 4.660 -0.003 0.000 0.341 76 W C -0.758 175.770 176.519 0.015 0.000 1.155 76 W CA -1.574 55.918 57.345 0.245 0.000 1.165 76 W CB -0.086 29.498 29.460 0.207 0.000 1.435 76 W HN 0.754 nan 8.180 nan 0.000 0.546 77 D N -0.725 119.670 120.400 -0.009 0.000 2.569 77 D HA 0.213 4.851 4.640 -0.002 0.000 0.266 77 D C 0.357 176.354 176.300 -0.505 0.000 1.164 77 D CA -0.746 52.986 54.000 -0.446 0.000 1.071 77 D CB 0.592 40.842 40.800 -0.916 0.000 1.183 77 D HN 0.536 nan 8.370 nan 0.000 0.613 78 N N -1.236 117.082 118.700 -0.637 0.000 2.513 78 N HA -0.153 4.585 4.740 -0.002 0.000 0.187 78 N C 0.487 175.593 175.510 -0.673 0.000 1.056 78 N CA 0.791 53.464 53.050 -0.628 0.000 0.907 78 N CB -0.057 38.097 38.487 -0.555 0.000 0.954 78 N HN 0.345 nan 8.380 nan 0.000 0.445 79 Y N -0.509 119.410 120.300 -0.634 0.000 2.497 79 Y HA 0.234 4.783 4.550 -0.002 0.000 0.265 79 Y C 1.849 177.412 175.900 -0.562 0.000 1.111 79 Y CA -0.136 57.640 58.100 -0.539 0.000 1.288 79 Y CB 0.134 38.404 38.460 -0.316 0.000 1.082 79 Y HN 0.040 nan 8.280 nan 0.000 0.536 80 G N 0.026 108.610 108.800 -0.360 0.000 2.130 80 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.216 80 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.216 80 G C 0.300 175.431 174.900 0.386 0.000 0.999 80 G CA 0.011 45.230 45.100 0.197 0.000 0.686 80 G HN 0.584 nan 8.290 nan 0.000 0.515 81 A N -0.225 122.737 122.820 0.237 0.000 2.271 81 A HA 0.948 5.266 4.320 -0.002 0.000 0.288 81 A C 0.736 178.704 177.584 0.639 0.000 1.094 81 A CA 0.764 52.991 52.037 0.317 0.000 0.828 81 A CB 0.799 19.879 19.000 0.133 0.000 1.091 81 A HN 1.755 nan 8.150 nan 0.000 0.493 82 T N -1.695 113.343 114.554 0.806 0.000 2.932 82 T HA 0.615 4.964 4.350 -0.002 0.000 0.289 82 T C -2.162 172.589 174.700 0.084 0.000 1.039 82 T CA -1.766 60.510 62.100 0.292 0.000 1.024 82 T CB 1.755 70.607 68.868 -0.026 0.000 1.090 82 T HN 0.346 nan 8.240 nan 0.000 0.496 83 P HA -0.110 nan 4.420 nan 0.000 0.218 83 P C 1.540 178.803 177.300 -0.061 0.000 1.146 83 P CA 0.489 63.465 63.100 -0.208 0.000 0.813 83 P CB 0.081 31.590 31.700 -0.319 0.000 0.778 84 L N -0.493 120.676 121.223 -0.089 0.000 2.023 84 L HA -0.104 4.235 4.340 -0.002 0.000 0.205 84 L C 2.587 179.464 176.870 0.010 0.000 1.073 84 L CA 1.858 56.649 54.840 -0.082 0.000 0.745 84 L CB -1.587 40.377 42.059 -0.158 0.000 0.900 84 L HN -0.065 nan 8.230 nan 0.000 0.435 85 H N -0.591 118.496 119.070 0.028 0.000 2.267 85 H HA -0.255 4.299 4.556 -0.002 0.000 0.291 85 H C 2.185 177.544 175.328 0.053 0.000 1.094 85 H CA 2.394 58.479 56.048 0.063 0.000 1.227 85 H CB -0.309 29.515 29.762 0.103 0.000 1.351 85 H HN 0.315 nan 8.280 nan 0.000 0.483 86 L N -0.190 121.164 121.223 0.219 0.000 2.046 86 L HA -0.180 4.158 4.340 -0.002 0.000 0.208 86 L C 2.910 179.790 176.870 0.016 0.000 1.077 86 L CA 0.790 55.702 54.840 0.121 0.000 0.747 86 L CB -0.613 41.547 42.059 0.168 0.000 0.896 86 L HN 0.361 nan 8.230 nan 0.000 0.432 87 A N 0.324 123.149 122.820 0.009 0.000 1.877 87 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 87 A C 2.562 180.105 177.584 -0.069 0.000 1.186 87 A CA 1.849 53.854 52.037 -0.052 0.000 0.620 87 A CB -0.681 18.311 19.000 -0.013 0.000 0.822 87 A HN 0.395 nan 8.150 nan 0.000 0.443 88 A N -0.165 122.659 122.820 0.007 0.000 1.873 88 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 88 A C 1.862 179.512 177.584 0.110 0.000 1.186 88 A CA 2.049 54.118 52.037 0.054 0.000 0.616 88 A CB -0.720 18.329 19.000 0.083 0.000 0.823 88 A HN 0.504 nan 8.150 nan 0.000 0.442 89 D N 0.197 120.652 120.400 0.092 0.000 2.190 89 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 89 D C 1.150 177.490 176.300 0.067 0.000 0.992 89 D CA 1.404 55.456 54.000 0.087 0.000 0.854 89 D CB -0.191 40.642 40.800 0.055 0.000 0.936 89 D HN 0.413 nan 8.370 nan 0.000 0.462 90 N N -0.636 118.032 118.700 -0.054 0.000 2.230 90 N HA 0.163 4.901 4.740 -0.002 0.000 0.202 90 N C 0.553 175.965 175.510 -0.164 0.000 1.119 90 N CA 0.702 53.659 53.050 -0.155 0.000 0.851 90 N CB 0.861 39.114 38.487 -0.391 0.000 0.990 90 N HN 0.245 nan 8.380 nan 0.000 0.497 91 G N 1.815 110.582 108.800 -0.054 0.000 2.351 91 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.297 91 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.297 91 G C -0.754 174.172 174.900 0.043 0.000 1.054 91 G CA 0.027 44.888 45.100 -0.399 0.000 1.123 91 G HN 0.466 nan 8.290 nan 0.000 0.512 92 H N -0.117 118.876 119.070 -0.128 0.000 2.340 92 H HA 0.327 4.882 4.556 -0.002 0.000 0.233 92 H C 1.446 176.722 175.328 -0.087 0.000 1.435 92 H CA -0.629 55.364 56.048 -0.092 0.000 1.389 92 H CB 0.529 30.264 29.762 -0.046 0.000 1.491 92 H HN 0.288 nan 8.280 nan 0.000 0.518 93 L N 1.453 122.679 121.223 0.006 0.000 1.997 93 L HA -0.283 4.056 4.340 -0.002 0.000 0.227 93 L C 1.975 178.837 176.870 -0.013 0.000 1.087 93 L CA 2.067 56.895 54.840 -0.021 0.000 0.797 93 L CB -0.137 41.901 42.059 -0.035 0.000 0.902 93 L HN 0.510 nan 8.230 nan 0.000 0.441 94 E N -0.384 119.807 120.200 -0.015 0.000 2.068 94 E HA -0.305 4.043 4.350 -0.002 0.000 0.207 94 E C 2.186 178.774 176.600 -0.020 0.000 1.032 94 E CA 2.429 58.818 56.400 -0.019 0.000 0.839 94 E CB -0.478 29.203 29.700 -0.031 0.000 0.758 94 E HN 0.681 nan 8.360 nan 0.000 0.457 95 I N 0.797 121.364 120.570 -0.005 0.000 2.394 95 I HA -0.214 3.955 4.170 -0.002 0.000 0.251 95 I C 2.455 178.547 176.117 -0.042 0.000 1.136 95 I CA 0.526 61.818 61.300 -0.015 0.000 1.425 95 I CB -0.236 37.783 38.000 0.032 0.000 1.079 95 I HN -0.049 nan 8.210 nan 0.000 0.425 96 V N 0.906 120.801 119.914 -0.032 0.000 2.392 96 V HA -0.312 3.806 4.120 -0.002 0.000 0.249 96 V C 2.495 178.518 176.094 -0.118 0.000 1.059 96 V CA 2.260 64.520 62.300 -0.067 0.000 1.051 96 V CB -0.650 31.145 31.823 -0.047 0.000 0.658 96 V HN 0.502 nan 8.190 nan 0.000 0.455 97 E N 0.082 120.227 120.200 -0.091 0.000 2.028 97 E HA -0.160 4.189 4.350 -0.002 0.000 0.190 97 E C 2.215 178.757 176.600 -0.097 0.000 0.984 97 E CA 1.487 57.824 56.400 -0.106 0.000 0.800 97 E CB -0.063 29.616 29.700 -0.034 0.000 0.758 97 E HN 0.340 nan 8.360 nan 0.000 0.448 98 V N 1.607 121.481 119.914 -0.066 0.000 2.282 98 V HA -0.314 3.804 4.120 -0.002 0.000 0.249 98 V C 2.520 178.536 176.094 -0.130 0.000 1.057 98 V CA 1.825 64.081 62.300 -0.074 0.000 1.032 98 V CB -0.574 31.187 31.823 -0.103 0.000 0.645 98 V HN 0.385 nan 8.190 nan 0.000 0.447 99 L N -1.076 120.058 121.223 -0.148 0.000 2.131 99 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 99 L C 2.362 179.162 176.870 -0.117 0.000 1.092 99 L CA 1.349 56.099 54.840 -0.151 0.000 0.759 99 L CB -0.412 41.568 42.059 -0.133 0.000 0.903 99 L HN 0.340 nan 8.230 nan 0.000 0.435 100 L N -0.573 120.537 121.223 -0.189 0.000 2.095 100 L HA -0.158 4.181 4.340 -0.002 0.000 0.204 100 L C 2.504 179.303 176.870 -0.119 0.000 1.080 100 L CA 1.086 55.727 54.840 -0.331 0.000 0.759 100 L CB -0.293 41.258 42.059 -0.846 0.000 0.914 100 L HN 0.166 nan 8.230 nan 0.000 0.439 101 K N -0.767 119.646 120.400 0.022 0.000 2.281 101 K HA -0.187 4.132 4.320 -0.002 0.000 0.203 101 K C 1.325 178.044 176.600 0.198 0.000 1.046 101 K CA 1.057 57.460 56.287 0.193 0.000 0.938 101 K CB -0.172 32.457 32.500 0.215 0.000 0.737 101 K HN 0.354 nan 8.250 nan 0.000 0.458 102 H N -0.830 118.236 119.070 -0.007 0.000 2.526 102 H HA 0.154 4.709 4.556 -0.002 0.000 0.274 102 H C 0.687 176.009 175.328 -0.011 0.000 0.999 102 H CA 0.425 56.468 56.048 -0.007 0.000 1.157 102 H CB 0.631 30.381 29.762 -0.020 0.000 1.407 102 H HN 0.373 nan 8.280 nan 0.000 0.568 103 G N 0.065 108.921 108.800 0.093 0.000 2.207 103 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.216 103 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.216 103 G C 0.245 175.150 174.900 0.009 0.000 1.053 103 G CA -0.045 45.086 45.100 0.052 0.000 0.764 103 G HN 0.655 nan 8.290 nan 0.000 0.495 104 A N -0.025 122.781 122.820 -0.024 0.000 2.440 104 A HA 0.512 4.830 4.320 -0.002 0.000 0.251 104 A C 0.643 178.183 177.584 -0.072 0.000 1.089 104 A CA 0.136 52.127 52.037 -0.076 0.000 0.779 104 A CB 0.382 19.310 19.000 -0.120 0.000 1.022 104 A HN 0.288 nan 8.150 nan 0.000 0.492 105 D N 3.052 123.393 120.400 -0.098 0.000 2.598 105 D HA 0.062 4.701 4.640 -0.002 0.000 0.231 105 D C 1.417 177.662 176.300 -0.091 0.000 1.127 105 D CA 0.237 54.185 54.000 -0.087 0.000 1.126 105 D CB 0.011 40.739 40.800 -0.120 0.000 1.124 105 D HN 0.244 nan 8.370 nan 0.000 0.485 106 V N 2.654 122.538 119.914 -0.050 0.000 2.613 106 V HA -0.258 3.861 4.120 -0.002 0.000 0.259 106 V C 1.499 177.579 176.094 -0.023 0.000 1.099 106 V CA 1.435 63.714 62.300 -0.035 0.000 1.115 106 V CB -0.211 31.633 31.823 0.036 0.000 0.686 106 V HN 0.495 nan 8.190 nan 0.000 0.481 107 N N -0.161 118.528 118.700 -0.018 0.000 2.380 107 N HA 0.294 5.033 4.740 -0.002 0.000 0.255 107 N C 0.127 175.630 175.510 -0.012 0.000 1.158 107 N CA 0.473 53.523 53.050 0.001 0.000 0.878 107 N CB 0.675 39.173 38.487 0.018 0.000 1.138 107 N HN 0.450 nan 8.380 nan 0.000 0.509 108 A N 0.917 123.700 122.820 -0.063 0.000 2.407 108 A HA 0.364 4.683 4.320 -0.002 0.000 0.248 108 A C 0.178 177.819 177.584 0.095 0.000 1.082 108 A CA 0.067 52.076 52.037 -0.046 0.000 0.785 108 A CB 0.563 19.461 19.000 -0.170 0.000 1.020 108 A HN 0.177 nan 8.150 nan 0.000 0.489 109 K N 1.829 122.344 120.400 0.191 0.000 2.316 109 K HA 0.404 4.723 4.320 -0.002 0.000 0.251 109 K C -0.935 175.892 176.600 0.378 0.000 0.934 109 K CA -0.868 55.577 56.287 0.263 0.000 0.802 109 K CB 1.895 34.480 32.500 0.141 0.000 1.171 109 K HN 0.852 nan 8.250 nan 0.000 0.426 110 D N 0.888 121.486 120.400 0.330 0.000 2.423 110 D HA -0.003 4.636 4.640 -0.002 0.000 0.255 110 D C 0.516 177.052 176.300 0.393 0.000 1.174 110 D CA -0.448 53.762 54.000 0.350 0.000 1.008 110 D CB 0.417 41.282 40.800 0.108 0.000 1.101 110 D HN 0.434 nan 8.370 nan 0.000 0.516 111 Y N -0.259 120.130 120.300 0.150 0.000 2.405 111 Y HA -0.167 4.382 4.550 -0.002 0.000 0.282 111 Y C 1.637 177.597 175.900 0.100 0.000 1.182 111 Y CA 1.140 59.300 58.100 0.101 0.000 1.312 111 Y CB -0.277 38.216 38.460 0.056 0.000 0.971 111 Y HN 0.489 nan 8.280 nan 0.000 0.560 112 E N -1.953 118.422 120.200 0.292 0.000 2.624 112 E HA 0.282 4.631 4.350 -0.002 0.000 0.210 112 E C 1.591 178.288 176.600 0.162 0.000 0.997 112 E CA 0.466 57.011 56.400 0.242 0.000 0.999 112 E CB 0.504 30.400 29.700 0.327 0.000 1.040 112 E HN 0.425 nan 8.360 nan 0.000 0.469 113 G N 1.459 110.340 108.800 0.136 0.000 2.420 113 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.221 113 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.221 113 G C 0.231 175.085 174.900 -0.077 0.000 1.117 113 G CA -0.240 44.858 45.100 -0.004 0.000 0.657 113 G HN 0.229 nan 8.290 nan 0.000 0.512 114 F N 2.752 122.678 119.950 -0.040 0.000 2.647 114 F HA 0.387 4.913 4.527 -0.002 0.000 0.363 114 F C 1.483 177.178 175.800 -0.175 0.000 1.130 114 F CA 1.260 59.142 58.000 -0.198 0.000 1.351 114 F CB 0.392 39.377 39.000 -0.026 0.000 1.026 114 F HN 0.444 nan 8.300 nan 0.000 0.607 115 T N -0.300 114.120 114.554 -0.222 0.000 2.930 115 T HA 0.439 4.787 4.350 -0.002 0.000 0.290 115 T C -2.222 172.630 174.700 0.254 0.000 1.052 115 T CA -2.282 59.871 62.100 0.088 0.000 1.017 115 T CB 2.202 71.041 68.868 -0.048 0.000 1.137 115 T HN 0.180 nan 8.240 nan 0.000 0.511 116 P HA -0.105 nan 4.420 nan 0.000 0.217 116 P C 1.618 179.039 177.300 0.202 0.000 1.151 116 P CA 0.572 63.794 63.100 0.203 0.000 0.849 116 P CB -0.007 31.710 31.700 0.028 0.000 0.787 117 L N -1.302 120.045 121.223 0.207 0.000 2.046 117 L HA -0.205 4.133 4.340 -0.002 0.000 0.208 117 L C 2.386 179.401 176.870 0.241 0.000 1.077 117 L CA 1.932 56.895 54.840 0.206 0.000 0.747 117 L CB -1.283 40.899 42.059 0.206 0.000 0.896 117 L HN 0.140 nan 8.230 nan 0.000 0.432 118 H N -0.909 118.218 119.070 0.096 0.000 2.256 118 H HA -0.157 4.397 4.556 -0.002 0.000 0.299 118 H C 2.245 177.650 175.328 0.128 0.000 1.071 118 H CA 1.576 57.653 56.048 0.048 0.000 1.280 118 H CB -0.306 29.599 29.762 0.239 0.000 1.370 118 H HN 0.295 nan 8.280 nan 0.000 0.490 119 L N 0.538 122.000 121.223 0.398 0.000 2.081 119 L HA -0.208 4.130 4.340 -0.002 0.000 0.212 119 L C 2.850 179.837 176.870 0.195 0.000 1.080 119 L CA 0.982 55.990 54.840 0.281 0.000 0.754 119 L CB -0.564 41.619 42.059 0.208 0.000 0.893 119 L HN 0.318 nan 8.230 nan 0.000 0.433 120 A N -0.487 122.441 122.820 0.180 0.000 2.067 120 A HA 0.108 4.427 4.320 -0.002 0.000 0.217 120 A C 2.443 180.084 177.584 0.095 0.000 1.156 120 A CA 1.294 53.425 52.037 0.157 0.000 0.683 120 A CB -0.307 18.784 19.000 0.152 0.000 0.808 120 A HN 0.395 nan 8.150 nan 0.000 0.455 121 A N -1.490 121.360 122.820 0.050 0.000 1.887 121 A HA 0.138 4.457 4.320 -0.002 0.000 0.212 121 A C 1.888 179.448 177.584 -0.041 0.000 1.198 121 A CA 0.905 52.919 52.037 -0.039 0.000 0.628 121 A CB -0.758 18.157 19.000 -0.141 0.000 0.847 121 A HN 0.415 nan 8.150 nan 0.000 0.449 122 Y N 0.468 120.762 120.300 -0.009 0.000 2.365 122 Y HA -0.196 4.353 4.550 -0.002 0.000 0.287 122 Y C 1.575 177.415 175.900 -0.101 0.000 1.162 122 Y CA 1.755 59.824 58.100 -0.052 0.000 1.260 122 Y CB -0.366 38.069 38.460 -0.042 0.000 0.976 122 Y HN 0.389 nan 8.280 nan 0.000 0.548 123 D N -1.847 118.557 120.400 0.007 0.000 2.369 123 D HA 0.198 4.837 4.640 -0.002 0.000 0.211 123 D C 1.021 177.167 176.300 -0.256 0.000 1.077 123 D CA 0.771 54.663 54.000 -0.181 0.000 0.842 123 D CB 0.192 40.777 40.800 -0.358 0.000 0.947 123 D HN 0.215 nan 8.370 nan 0.000 0.509 124 G N 1.682 110.407 108.800 -0.124 0.000 2.333 124 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.296 124 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.296 124 G C -0.457 174.430 174.900 -0.021 0.000 1.059 124 G CA -0.205 44.856 45.100 -0.064 0.000 1.050 124 G HN 0.358 nan 8.290 nan 0.000 0.508 125 H N 0.481 119.569 119.070 0.030 0.000 2.787 125 H HA 0.374 4.928 4.556 -0.002 0.000 0.275 125 H C 1.997 177.343 175.328 0.030 0.000 1.183 125 H CA -0.379 55.688 56.048 0.032 0.000 1.290 125 H CB 0.298 30.082 29.762 0.037 0.000 1.438 125 H HN 0.336 nan 8.280 nan 0.000 0.487 126 L N 1.779 123.095 121.223 0.156 0.000 2.122 126 L HA -0.354 3.985 4.340 -0.002 0.000 0.248 126 L C 2.118 179.033 176.870 0.075 0.000 1.091 126 L CA 1.652 56.547 54.840 0.090 0.000 0.851 126 L CB -0.337 41.763 42.059 0.069 0.000 0.931 126 L HN 0.544 nan 8.230 nan 0.000 0.432 127 E N -0.159 120.072 120.200 0.052 0.000 2.236 127 E HA -0.270 4.079 4.350 -0.002 0.000 0.205 127 E C 1.947 178.569 176.600 0.037 0.000 1.028 127 E CA 1.552 57.974 56.400 0.037 0.000 0.827 127 E CB -0.222 29.489 29.700 0.018 0.000 0.735 127 E HN 0.411 nan 8.360 nan 0.000 0.470 128 I N 0.398 120.992 120.570 0.041 0.000 2.394 128 I HA -0.184 3.985 4.170 -0.002 0.000 0.251 128 I C 2.185 178.340 176.117 0.064 0.000 1.136 128 I CA 0.996 62.321 61.300 0.041 0.000 1.425 128 I CB -0.809 37.224 38.000 0.055 0.000 1.079 128 I HN 0.063 nan 8.210 nan 0.000 0.425 129 V N 0.547 120.509 119.914 0.080 0.000 2.407 129 V HA -0.167 3.952 4.120 -0.002 0.000 0.245 129 V C 2.382 178.516 176.094 0.067 0.000 1.041 129 V CA 1.265 63.610 62.300 0.075 0.000 1.040 129 V CB -0.745 31.121 31.823 0.071 0.000 0.671 129 V HN 0.331 nan 8.190 nan 0.000 0.455 130 E N 0.321 120.558 120.200 0.062 0.000 2.097 130 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 130 E C 2.214 178.858 176.600 0.075 0.000 1.000 130 E CA 1.806 58.242 56.400 0.060 0.000 0.804 130 E CB -0.171 29.559 29.700 0.051 0.000 0.740 130 E HN 0.462 nan 8.360 nan 0.000 0.454 131 V N 1.058 121.015 119.914 0.073 0.000 2.548 131 V HA -0.196 3.923 4.120 -0.002 0.000 0.249 131 V C 2.202 178.366 176.094 0.116 0.000 1.055 131 V CA 1.076 63.433 62.300 0.096 0.000 1.065 131 V CB -0.287 31.564 31.823 0.048 0.000 0.681 131 V HN 0.285 nan 8.190 nan 0.000 0.462 132 L N -0.849 120.420 121.223 0.076 0.000 2.093 132 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 132 L C 2.363 179.305 176.870 0.121 0.000 1.085 132 L CA 1.339 56.224 54.840 0.074 0.000 0.755 132 L CB -0.380 41.715 42.059 0.061 0.000 0.904 132 L HN 0.313 nan 8.230 nan 0.000 0.435 133 L N -0.155 121.132 121.223 0.107 0.000 1.961 133 L HA -0.275 4.064 4.340 -0.002 0.000 0.210 133 L C 2.574 179.510 176.870 0.110 0.000 1.072 133 L CA 1.427 56.322 54.840 0.092 0.000 0.749 133 L CB -0.528 41.571 42.059 0.066 0.000 0.889 133 L HN 0.145 nan 8.230 nan 0.000 0.432 134 K N -0.550 119.925 120.400 0.125 0.000 2.227 134 K HA -0.262 4.057 4.320 -0.002 0.000 0.208 134 K C 1.040 177.663 176.600 0.038 0.000 1.045 134 K CA 1.822 58.167 56.287 0.097 0.000 0.931 134 K CB -0.194 32.407 32.500 0.169 0.000 0.721 134 K HN 0.238 nan 8.250 nan 0.000 0.469 135 Y N -0.187 120.117 120.300 0.007 0.000 2.683 135 Y HA 0.276 4.825 4.550 -0.002 0.000 0.297 135 Y C 0.637 176.538 175.900 0.001 0.000 1.147 135 Y CA -0.075 58.027 58.100 0.003 0.000 1.274 135 Y CB 0.703 39.164 38.460 0.002 0.000 1.143 135 Y HN 0.204 nan 8.280 nan 0.000 0.527 136 G N 0.731 109.583 108.800 0.087 0.000 2.401 136 G HA2 -0.064 3.894 3.960 -0.002 0.000 0.283 136 G HA3 -0.064 3.894 3.960 -0.002 0.000 0.283 136 G C -0.027 174.915 174.900 0.070 0.000 1.117 136 G CA -0.056 45.078 45.100 0.056 0.000 1.051 136 G HN 0.662 nan 8.290 nan 0.000 0.510 137 A N 0.709 123.574 122.820 0.075 0.000 2.302 137 A HA 0.551 4.870 4.320 -0.002 0.000 0.295 137 A C 0.648 178.269 177.584 0.061 0.000 1.235 137 A CA 0.118 52.200 52.037 0.074 0.000 0.876 137 A CB 0.539 19.588 19.000 0.082 0.000 1.133 137 A HN 0.578 nan 8.150 nan 0.000 0.533 138 D N 3.395 123.832 120.400 0.062 0.000 2.479 138 D HA -0.047 4.592 4.640 -0.002 0.000 0.253 138 D C 1.042 177.382 176.300 0.066 0.000 1.278 138 D CA 0.303 54.337 54.000 0.056 0.000 1.145 138 D CB 0.318 41.153 40.800 0.058 0.000 1.118 138 D HN 0.252 nan 8.370 nan 0.000 0.513 139 V N 3.535 123.475 119.914 0.044 0.000 3.330 139 V HA -0.146 3.972 4.120 -0.002 0.000 0.273 139 V C 0.441 176.546 176.094 0.018 0.000 1.179 139 V CA 1.068 63.387 62.300 0.032 0.000 1.174 139 V CB -0.602 31.229 31.823 0.013 0.000 0.794 139 V HN 0.324 nan 8.190 nan 0.000 0.527 140 N N 1.226 119.942 118.700 0.027 0.000 2.610 140 N HA 0.504 5.242 4.740 -0.002 0.000 0.309 140 N C -0.388 175.151 175.510 0.049 0.000 1.536 140 N CA 0.497 53.559 53.050 0.020 0.000 0.954 140 N CB 0.940 39.429 38.487 0.003 0.000 1.310 140 N HN 0.487 nan 8.380 nan 0.000 0.502 141 A N 0.735 123.610 122.820 0.092 0.000 2.324 141 A HA 0.546 4.865 4.320 -0.002 0.000 0.330 141 A C -0.318 177.368 177.584 0.170 0.000 1.165 141 A CA -0.683 51.449 52.037 0.159 0.000 0.813 141 A CB 0.626 19.792 19.000 0.277 0.000 1.197 141 A HN 0.351 nan 8.150 nan 0.000 0.484 142 Q N 1.931 121.814 119.800 0.138 0.000 2.348 142 Q HA 0.458 4.796 4.340 -0.002 0.000 0.265 142 Q C -1.112 174.959 176.000 0.119 0.000 0.998 142 Q CA -0.893 54.978 55.803 0.113 0.000 0.831 142 Q CB 1.376 30.147 28.738 0.056 0.000 1.251 142 Q HN 0.738 nan 8.270 nan 0.000 0.456 143 D N 2.283 122.786 120.400 0.172 0.000 2.398 143 D HA -0.038 4.600 4.640 -0.002 0.000 0.264 143 D C 0.768 176.997 176.300 -0.118 0.000 1.263 143 D CA -0.558 53.364 54.000 -0.130 0.000 1.037 143 D CB 0.668 41.253 40.800 -0.358 0.000 1.101 143 D HN 0.565 nan 8.370 nan 0.000 0.551 144 K N -1.391 118.863 120.400 -0.244 0.000 2.209 144 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 144 K C 1.399 178.054 176.600 0.093 0.000 1.048 144 K CA 1.018 57.297 56.287 -0.014 0.000 0.940 144 K CB -0.327 32.214 32.500 0.069 0.000 0.729 144 K HN 0.310 nan 8.250 nan 0.000 0.451 145 F N 0.081 120.014 119.950 -0.029 0.000 2.797 145 F HA 0.250 4.776 4.527 -0.002 0.000 0.302 145 F C 1.537 177.352 175.800 0.027 0.000 1.130 145 F CA 0.575 58.600 58.000 0.042 0.000 1.387 145 F CB 0.273 39.346 39.000 0.121 0.000 1.107 145 F HN 0.264 nan 8.300 nan 0.000 0.577 146 G N 0.636 109.525 108.800 0.150 0.000 2.155 146 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.257 146 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.257 146 G C 0.550 175.503 174.900 0.089 0.000 0.983 146 G CA 0.160 45.312 45.100 0.088 0.000 0.676 146 G HN 0.363 nan 8.290 nan 0.000 0.528 147 K N -0.398 120.067 120.400 0.107 0.000 2.245 147 K HA 0.750 5.069 4.320 -0.002 0.000 0.234 147 K C 0.396 176.963 176.600 -0.056 0.000 1.021 147 K CA -0.018 56.297 56.287 0.045 0.000 0.898 147 K CB 1.562 34.099 32.500 0.061 0.000 1.163 147 K HN 0.298 nan 8.250 nan 0.000 0.459 148 T N -2.943 111.557 114.554 -0.091 0.000 2.907 148 T HA 0.406 4.755 4.350 -0.002 0.000 0.290 148 T C 0.874 175.438 174.700 -0.228 0.000 1.066 148 T CA -0.283 61.713 62.100 -0.173 0.000 1.012 148 T CB 1.592 70.446 68.868 -0.023 0.000 1.184 148 T HN 0.507 nan 8.240 nan 0.000 0.522 149 A N 0.733 123.397 122.820 -0.260 0.000 2.148 149 A HA 0.043 4.361 4.320 -0.002 0.000 0.222 149 A C 1.700 179.259 177.584 -0.041 0.000 1.161 149 A CA 1.670 53.593 52.037 -0.190 0.000 0.662 149 A CB -1.177 17.773 19.000 -0.083 0.000 0.799 149 A HN 0.817 nan 8.150 nan 0.000 0.466 150 F N 0.443 120.309 119.950 -0.139 0.000 2.104 150 F HA -0.022 4.504 4.527 -0.002 0.000 0.288 150 F C 1.871 177.620 175.800 -0.085 0.000 1.107 150 F CA 1.492 59.439 58.000 -0.088 0.000 1.208 150 F CB -0.533 38.430 39.000 -0.061 0.000 1.033 150 F HN 0.261 nan 8.300 nan 0.000 0.478 151 D N 0.588 120.910 120.400 -0.130 0.000 2.280 151 D HA -0.183 4.455 4.640 -0.002 0.000 0.206 151 D C 2.060 178.233 176.300 -0.213 0.000 0.988 151 D CA 1.133 55.008 54.000 -0.209 0.000 0.886 151 D CB 0.024 40.795 40.800 -0.048 0.000 0.914 151 D HN 0.228 nan 8.370 nan 0.000 0.473 152 I N 0.413 120.853 120.570 -0.217 0.000 3.251 152 I HA -0.081 4.088 4.170 -0.002 0.000 0.277 152 I C 2.176 178.193 176.117 -0.167 0.000 1.268 152 I CA 0.562 61.740 61.300 -0.204 0.000 1.449 152 I CB -0.685 37.091 38.000 -0.374 0.000 1.083 152 I HN -0.141 nan 8.210 nan 0.000 0.464 153 S N 0.937 116.510 115.700 -0.212 0.000 2.388 153 S HA 0.110 4.579 4.470 -0.002 0.000 0.223 153 S C 2.036 176.529 174.600 -0.177 0.000 1.034 153 S CA 0.665 58.761 58.200 -0.173 0.000 0.963 153 S CB 0.113 63.205 63.200 -0.179 0.000 0.827 153 S HN 0.311 nan 8.310 nan 0.000 0.481 154 I N 2.082 122.497 120.570 -0.258 0.000 2.141 154 I HA -0.145 4.024 4.170 -0.002 0.000 0.236 154 I C 2.013 178.059 176.117 -0.118 0.000 1.071 154 I CA 1.304 62.484 61.300 -0.199 0.000 1.345 154 I CB -0.693 37.151 38.000 -0.260 0.000 1.066 154 I HN 0.119 nan 8.210 nan 0.000 0.406 155 D N 1.259 121.595 120.400 -0.106 0.000 2.154 155 D HA -0.237 4.402 4.640 -0.002 0.000 0.190 155 D C 1.605 177.884 176.300 -0.035 0.000 1.003 155 D CA 1.476 55.446 54.000 -0.052 0.000 0.849 155 D CB -0.459 40.327 40.800 -0.024 0.000 0.942 155 D HN 0.161 nan 8.370 nan 0.000 0.446 156 N N -0.297 118.381 118.700 -0.036 0.000 2.627 156 N HA 0.072 4.811 4.740 -0.002 0.000 0.196 156 N C 0.714 176.206 175.510 -0.030 0.000 1.268 156 N CA 0.885 53.922 53.050 -0.022 0.000 0.904 156 N CB 0.025 38.505 38.487 -0.013 0.000 1.016 156 N HN 0.276 nan 8.380 nan 0.000 0.448 157 G N 0.609 109.386 108.800 -0.039 0.000 2.283 157 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.280 157 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.280 157 G C -0.052 174.829 174.900 -0.032 0.000 1.029 157 G CA 0.125 45.205 45.100 -0.034 0.000 0.840 157 G HN 0.546 nan 8.290 nan 0.000 0.505 158 N N 0.085 118.761 118.700 -0.041 0.000 2.511 158 N HA 0.328 5.067 4.740 -0.002 0.000 0.249 158 N C 1.328 176.816 175.510 -0.036 0.000 0.971 158 N CA 0.102 53.134 53.050 -0.031 0.000 0.938 158 N CB 0.426 38.896 38.487 -0.027 0.000 1.131 158 N HN 0.564 nan 8.380 nan 0.000 0.505 159 E N 1.921 122.106 120.200 -0.024 0.000 2.340 159 E HA -0.051 4.298 4.350 -0.002 0.000 0.194 159 E C -0.060 176.539 176.600 -0.001 0.000 0.996 159 E CA 0.396 56.784 56.400 -0.020 0.000 0.869 159 E CB 0.126 29.817 29.700 -0.015 0.000 0.835 159 E HN 0.420 nan 8.360 nan 0.000 0.493 160 D N 0.899 121.302 120.400 0.005 0.000 2.351 160 D HA -0.088 4.550 4.640 -0.002 0.000 0.216 160 D C 1.500 177.813 176.300 0.021 0.000 0.968 160 D CA 0.428 54.437 54.000 0.015 0.000 0.899 160 D CB 0.132 40.943 40.800 0.017 0.000 0.907 160 D HN 0.194 nan 8.370 nan 0.000 0.514 161 L N 0.658 121.890 121.223 0.014 0.000 2.051 161 L HA 0.174 4.513 4.340 -0.002 0.000 0.202 161 L C 1.992 178.887 176.870 0.042 0.000 1.097 161 L CA 1.422 56.274 54.840 0.021 0.000 0.762 161 L CB -1.091 40.968 42.059 0.001 0.000 0.913 161 L HN -0.029 nan 8.230 nan 0.000 0.447 162 A N -0.900 121.943 122.820 0.038 0.000 2.204 162 A HA -0.288 4.030 4.320 -0.002 0.000 0.220 162 A C 2.138 179.809 177.584 0.145 0.000 1.165 162 A CA 1.806 53.919 52.037 0.126 0.000 0.671 162 A CB -0.976 18.068 19.000 0.074 0.000 0.792 162 A HN 0.689 nan 8.150 nan 0.000 0.473 163 E N -0.802 119.448 120.200 0.082 0.000 2.502 163 E HA 0.077 4.425 4.350 -0.002 0.000 0.194 163 E C 1.135 177.768 176.600 0.054 0.000 1.062 163 E CA 0.347 56.786 56.400 0.066 0.000 0.867 163 E CB -0.050 29.677 29.700 0.045 0.000 0.888 163 E HN 0.773 nan 8.360 nan 0.000 0.510 164 I N -0.665 119.940 120.570 0.059 0.000 4.244 164 I HA -0.026 4.142 4.170 -0.002 0.000 0.318 164 I C 1.684 177.828 176.117 0.046 0.000 1.282 164 I CA -0.010 61.318 61.300 0.047 0.000 1.276 164 I CB 0.224 38.251 38.000 0.045 0.000 1.183 164 I HN 0.061 nan 8.210 nan 0.000 0.431 165 L N 0.323 121.583 121.223 0.063 0.000 1.993 165 L HA -0.043 4.296 4.340 -0.002 0.000 0.206 165 L C 1.182 178.058 176.870 0.011 0.000 1.074 165 L CA 0.893 55.763 54.840 0.049 0.000 0.746 165 L CB -0.563 41.549 42.059 0.088 0.000 0.896 165 L HN 0.173 nan 8.230 nan 0.000 0.435 166 Q N 1.997 121.796 119.800 -0.002 0.000 2.628 166 Q HA -0.050 4.288 4.340 -0.002 0.000 0.234 166 Q C 0.236 176.219 176.000 -0.029 0.000 1.348 166 Q CA 0.878 56.645 55.803 -0.061 0.000 0.865 166 Q CB 0.081 28.761 28.738 -0.096 0.000 1.671 166 Q HN 0.506 nan 8.270 nan 0.000 0.552 167 K N -0.044 120.341 120.400 -0.024 0.000 2.826 167 K HA 0.144 4.463 4.320 -0.002 0.000 0.195 167 K C 0.079 176.668 176.600 -0.018 0.000 1.516 167 K CA -0.037 56.242 56.287 -0.014 0.000 1.213 167 K CB 0.836 33.336 32.500 0.000 0.000 1.762 167 K HN 0.067 nan 8.250 nan 0.000 0.583 168 L N 2.087 123.300 121.223 -0.017 0.000 2.980 168 L HA 0.257 4.596 4.340 -0.002 0.000 0.314 168 L C -0.132 176.726 176.870 -0.019 0.000 1.303 168 L CA -0.337 54.493 54.840 -0.017 0.000 0.785 168 L CB 0.605 42.657 42.059 -0.011 0.000 1.190 168 L HN 0.109 nan 8.230 nan 0.000 0.567 169 N N 0.000 118.682 118.700 -0.030 0.000 1.763 169 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 169 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 169 N CB 0.000 38.454 38.487 -0.056 0.000 1.341 169 N HN 0.000 nan 8.380 nan 0.000 0.667