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 3e8l_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.100 176.117 -0.029 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 4.242 124.153 119.914 -0.004 0.000 2.427 17 V HA 0.684 4.811 4.120 0.012 0.000 0.286 17 V C 1.148 177.245 176.094 0.006 0.000 1.034 17 V CA 0.578 62.874 62.300 -0.006 0.000 0.893 17 V CB 1.361 33.185 31.823 0.001 0.000 0.982 17 V HN 1.141 nan 8.190 nan 0.000 0.452 18 G N 3.677 112.476 108.800 -0.003 0.000 2.153 18 G HA2 -0.170 3.797 3.960 0.012 0.000 0.252 18 G HA3 -0.170 3.797 3.960 0.012 0.000 0.252 18 G C 0.531 175.447 174.900 0.026 0.000 0.994 18 G CA 0.265 45.366 45.100 0.001 0.000 0.698 18 G HN 1.281 nan 8.290 nan 0.000 0.521 19 G N -0.716 108.095 108.800 0.018 0.000 2.509 19 G HA2 0.797 4.764 3.960 0.012 0.000 0.269 19 G HA3 0.797 4.764 3.960 0.012 0.000 0.269 19 G C -0.217 174.733 174.900 0.084 0.000 1.416 19 G CA -0.324 44.790 45.100 0.023 0.000 1.052 19 G HN 1.275 nan 8.290 nan 0.000 0.542 20 Y N -3.415 116.867 120.300 -0.029 0.000 2.605 20 Y HA 0.681 5.238 4.550 0.012 0.000 0.343 20 Y C -0.034 175.841 175.900 -0.041 0.000 1.036 20 Y CA -1.437 56.645 58.100 -0.030 0.000 1.065 20 Y CB 0.575 39.021 38.460 -0.025 0.000 1.288 20 Y HN 0.388 nan 8.280 nan 0.000 0.481 21 T N 1.796 116.389 114.554 0.066 0.000 2.784 21 T HA 0.062 4.419 4.350 0.012 0.000 0.291 21 T C 0.838 175.544 174.700 0.010 0.000 0.942 21 T CA -0.168 61.926 62.100 -0.011 0.000 1.161 21 T CB 0.001 68.894 68.868 0.042 0.000 0.885 21 T HN 0.914 nan 8.240 nan 0.000 0.534 22 c N 2.767 121.276 118.600 -0.152 0.000 2.413 22 c HA 0.304 4.881 4.570 0.012 0.000 0.276 22 c C 1.693 175.794 174.090 0.019 0.000 1.236 22 c CA 0.438 56.700 56.329 -0.111 0.000 1.735 22 c CB -1.624 40.758 42.510 -0.213 0.000 2.031 22 c HN 1.232 nan 8.230 nan 0.000 0.474 23 G N -0.549 108.249 108.800 -0.002 0.000 3.069 23 G HA2 0.408 4.375 3.960 0.012 0.000 0.686 23 G HA3 0.408 4.375 3.960 0.012 0.000 0.686 23 G C -0.430 174.469 174.900 -0.002 0.000 1.161 23 G CA -0.465 44.645 45.100 0.016 0.000 0.804 23 G HN 1.102 nan 8.290 nan 0.000 0.608 24 A N 1.842 124.672 122.820 0.016 0.000 2.561 24 A HA 0.483 4.810 4.320 0.012 0.000 0.251 24 A C 1.438 179.029 177.584 0.012 0.000 1.062 24 A CA 1.418 53.470 52.037 0.026 0.000 0.761 24 A CB -0.641 18.381 19.000 0.038 0.000 0.986 24 A HN 2.192 nan 8.150 nan 0.000 0.510 25 N N 0.103 118.806 118.700 0.004 0.000 2.828 25 N HA -0.247 4.500 4.740 0.012 0.000 0.248 25 N C 0.903 176.393 175.510 -0.033 0.000 1.044 25 N CA 1.326 54.372 53.050 -0.008 0.000 0.851 25 N CB -1.634 36.863 38.487 0.017 0.000 1.136 25 N HN 0.997 nan 8.380 nan 0.000 0.572 26 T N -3.559 110.969 114.554 -0.044 0.000 3.072 26 T HA 0.102 4.459 4.350 0.012 0.000 0.266 26 T C 0.654 175.295 174.700 -0.099 0.000 1.127 26 T CA 0.809 62.885 62.100 -0.041 0.000 1.107 26 T CB 0.279 69.139 68.868 -0.013 0.000 0.910 26 T HN 0.072 nan 8.240 nan 0.000 0.513 27 V N 3.627 123.416 119.914 -0.208 0.000 2.233 27 V HA 0.307 4.434 4.120 0.012 0.000 0.261 27 V C -1.699 174.066 176.094 -0.548 0.000 1.076 27 V CA -1.597 60.423 62.300 -0.467 0.000 1.001 27 V CB 1.016 32.521 31.823 -0.530 0.000 1.206 27 V HN 0.234 nan 8.190 nan 0.000 0.468 28 P HA -0.083 nan 4.420 nan 0.000 0.237 28 P C 0.947 178.216 177.300 -0.051 0.000 1.178 28 P CA 0.849 63.881 63.100 -0.113 0.000 0.766 28 P CB 0.029 31.735 31.700 0.011 0.000 0.876 29 Y N -1.577 118.744 120.300 0.035 0.000 2.510 29 Y HA 0.349 4.905 4.550 0.011 0.000 0.273 29 Y C 1.185 177.115 175.900 0.049 0.000 1.119 29 Y CA -0.954 57.171 58.100 0.042 0.000 1.286 29 Y CB -1.381 37.100 38.460 0.035 0.000 1.061 29 Y HN -0.186 nan 8.280 nan 0.000 0.542 30 Q N 2.957 122.628 119.800 -0.216 0.000 2.255 30 Q HA 0.317 4.664 4.340 0.012 0.000 0.280 30 Q C -0.292 175.775 176.000 0.110 0.000 1.068 30 Q CA -0.085 55.678 55.803 -0.067 0.000 0.911 30 Q CB 0.766 29.344 28.738 -0.266 0.000 1.157 30 Q HN 0.402 nan 8.270 nan 0.000 0.380 31 V N 1.228 121.245 119.914 0.171 0.000 3.158 31 V HA 0.967 5.094 4.120 0.012 0.000 0.315 31 V C -0.605 175.638 176.094 0.247 0.000 1.148 31 V CA -0.244 62.170 62.300 0.191 0.000 1.042 31 V CB 2.046 33.928 31.823 0.099 0.000 1.101 31 V HN 0.878 nan 8.190 nan 0.000 0.448 32 S N 1.630 117.400 115.700 0.118 0.000 2.599 32 S HA 0.781 5.258 4.470 0.012 0.000 0.294 32 S C -0.994 173.463 174.600 -0.239 0.000 1.094 32 S CA -0.892 57.319 58.200 0.017 0.000 0.931 32 S CB 1.632 64.846 63.200 0.023 0.000 1.093 32 S HN 0.937 nan 8.310 nan 0.000 0.488 33 L N 2.596 123.555 121.223 -0.440 0.000 2.296 33 L HA 0.569 4.916 4.340 0.012 0.000 0.286 33 L C -0.341 176.033 176.870 -0.826 0.000 1.023 33 L CA -0.683 53.770 54.840 -0.644 0.000 0.812 33 L CB 1.300 42.850 42.059 -0.850 0.000 1.223 33 L HN 0.717 nan 8.230 nan 0.000 0.421 34 N N 1.757 120.196 118.700 -0.434 0.000 2.296 34 N HA 0.335 5.082 4.740 0.012 0.000 0.294 34 N C -1.210 174.277 175.510 -0.038 0.000 1.033 34 N CA -0.266 52.589 53.050 -0.325 0.000 0.839 34 N CB 2.498 40.658 38.487 -0.545 0.000 1.395 34 N HN 0.387 nan 8.380 nan 0.000 0.479 35 S N 0.611 116.293 115.700 -0.030 0.000 2.423 35 S HA 0.482 4.959 4.470 0.012 0.000 0.213 35 S C 0.707 175.250 174.600 -0.095 0.000 1.131 35 S CA 0.364 58.498 58.200 -0.109 0.000 1.155 35 S CB -0.291 62.799 63.200 -0.184 0.000 1.202 35 S HN 0.925 nan 8.310 nan 0.000 0.441 36 G N 3.122 111.904 108.800 -0.030 0.000 2.320 36 G HA2 -0.244 3.723 3.960 0.012 0.000 0.242 36 G HA3 -0.244 3.723 3.960 0.012 0.000 0.242 36 G C -0.137 174.898 174.900 0.225 0.000 1.033 36 G CA 1.040 46.199 45.100 0.099 0.000 0.620 36 G HN 1.715 nan 8.290 nan 0.000 0.517 37 Y N -2.970 117.301 120.300 -0.048 0.000 2.779 37 Y HA 0.696 5.254 4.550 0.012 0.000 0.340 37 Y C -0.417 175.462 175.900 -0.035 0.000 1.252 37 Y CA -1.442 56.637 58.100 -0.035 0.000 1.072 37 Y CB 0.177 38.627 38.460 -0.015 0.000 1.343 37 Y HN 0.136 nan 8.280 nan 0.000 0.450 38 H N 1.852 120.856 119.070 -0.110 0.000 2.819 38 H HA 0.282 4.845 4.556 0.012 0.000 0.303 38 H C -0.084 175.129 175.328 -0.193 0.000 1.058 38 H CA 0.816 56.724 56.048 -0.233 0.000 1.471 38 H CB 0.477 30.119 29.762 -0.199 0.000 1.480 38 H HN 0.624 nan 8.280 nan 0.000 0.517 39 F N -0.683 119.076 119.950 -0.320 0.000 2.834 39 F HA 0.457 4.990 4.527 0.010 0.000 0.332 39 F C -0.229 175.560 175.800 -0.018 0.000 1.056 39 F CA -0.589 57.282 58.000 -0.215 0.000 1.178 39 F CB 0.212 38.921 39.000 -0.485 0.000 1.037 39 F HN 0.332 nan 8.300 nan 0.000 0.580 40 c N 0.703 118.943 118.600 -0.599 0.000 3.288 40 c HA 0.802 5.379 4.570 0.012 0.000 0.318 40 c C 0.800 174.775 174.090 -0.192 0.000 1.356 40 c CA -0.547 55.599 56.329 -0.304 0.000 1.359 40 c CB 1.151 43.439 42.510 -0.370 0.000 1.688 40 c HN 0.676 nan 8.230 nan 0.000 0.467 41 G N -0.124 108.665 108.800 -0.018 0.000 2.568 41 G HA2 0.802 4.769 3.960 0.012 0.000 0.293 41 G HA3 0.802 4.769 3.960 0.012 0.000 0.293 41 G C -0.241 174.665 174.900 0.010 0.000 1.347 41 G CA 0.170 45.308 45.100 0.064 0.000 1.039 41 G HN 1.438 nan 8.290 nan 0.000 0.523 42 G N -2.154 106.686 108.800 0.067 0.000 2.506 42 G HA2 0.503 4.470 3.960 0.012 0.000 0.292 42 G HA3 0.503 4.470 3.960 0.012 0.000 0.292 42 G C -1.430 173.543 174.900 0.122 0.000 1.425 42 G CA -0.284 44.856 45.100 0.066 0.000 0.788 42 G HN 0.855 nan 8.290 nan 0.000 0.490 43 S N -0.549 115.232 115.700 0.135 0.000 2.561 43 S HA 0.513 4.990 4.470 0.012 0.000 0.303 43 S C -0.726 173.971 174.600 0.161 0.000 1.110 43 S CA -0.488 57.824 58.200 0.187 0.000 1.034 43 S CB 1.666 64.960 63.200 0.157 0.000 1.010 43 S HN 0.727 nan 8.310 nan 0.000 0.482 44 L N 5.662 126.997 121.223 0.187 0.000 2.369 44 L HA 0.377 4.724 4.340 0.012 0.000 0.279 44 L C 0.894 177.846 176.870 0.137 0.000 1.108 44 L CA 0.208 55.142 54.840 0.156 0.000 0.852 44 L CB 0.231 42.380 42.059 0.150 0.000 1.169 44 L HN 0.787 nan 8.230 nan 0.000 0.452 45 I N 1.211 121.858 120.570 0.129 0.000 4.070 45 I HA 0.347 4.524 4.170 0.012 0.000 0.328 45 I C -0.412 175.762 176.117 0.094 0.000 1.298 45 I CA 0.064 61.418 61.300 0.090 0.000 1.173 45 I CB -0.434 37.607 38.000 0.068 0.000 1.051 45 I HN 0.702 nan 8.210 nan 0.000 0.409 46 N N -0.076 118.707 118.700 0.138 0.000 3.179 46 N HA 0.071 4.818 4.740 0.012 0.000 0.250 46 N C 0.375 175.965 175.510 0.133 0.000 1.507 46 N CA 0.160 53.287 53.050 0.129 0.000 0.883 46 N CB 0.505 39.071 38.487 0.133 0.000 1.435 46 N HN -0.115 nan 8.380 nan 0.000 0.532 47 S N -1.431 114.331 115.700 0.105 0.000 2.462 47 S HA -0.193 4.284 4.470 0.012 0.000 0.243 47 S C 0.815 175.445 174.600 0.049 0.000 1.003 47 S CA 1.349 59.593 58.200 0.073 0.000 0.970 47 S CB -0.424 62.809 63.200 0.055 0.000 0.762 47 S HN 0.643 nan 8.310 nan 0.000 0.510 48 Q N -1.480 118.363 119.800 0.072 0.000 2.157 48 Q HA 0.260 4.607 4.340 0.012 0.000 0.235 48 Q C -1.273 174.563 176.000 -0.273 0.000 0.803 48 Q CA -0.232 55.515 55.803 -0.093 0.000 0.967 48 Q CB 0.784 29.441 28.738 -0.135 0.000 1.150 48 Q HN 0.646 nan 8.270 nan 0.000 0.482 49 W N 0.436 121.739 121.300 0.005 0.000 2.739 49 W HA 0.502 5.164 4.660 0.004 0.000 0.331 49 W C -0.707 175.821 176.519 0.015 0.000 1.049 49 W CA -0.560 56.785 57.345 0.000 0.000 1.234 49 W CB 1.410 30.859 29.460 -0.018 0.000 1.404 49 W HN -0.329 nan 8.180 nan 0.000 0.477 50 V N 3.910 123.963 119.914 0.232 0.000 2.547 50 V HA 0.500 4.627 4.120 0.012 0.000 0.299 50 V C -0.491 175.719 176.094 0.194 0.000 1.040 50 V CA -1.088 61.312 62.300 0.166 0.000 0.913 50 V CB 1.738 33.611 31.823 0.084 0.000 0.992 50 V HN 0.275 nan 8.190 nan 0.000 0.449 51 V N 3.939 123.945 119.914 0.153 0.000 2.398 51 V HA 0.714 4.841 4.120 0.012 0.000 0.286 51 V C 0.134 176.288 176.094 0.100 0.000 1.026 51 V CA 0.415 62.798 62.300 0.138 0.000 0.868 51 V CB 1.778 33.676 31.823 0.126 0.000 0.982 51 V HN 1.027 nan 8.190 nan 0.000 0.443 52 S N 3.975 119.721 115.700 0.077 0.000 2.973 52 S HA 0.887 5.364 4.470 0.012 0.000 0.317 52 S C -0.721 173.869 174.600 -0.016 0.000 1.196 52 S CA 0.108 58.323 58.200 0.025 0.000 0.894 52 S CB 1.687 64.883 63.200 -0.006 0.000 1.292 52 S HN 1.071 nan 8.310 nan 0.000 0.614 53 A N 0.515 123.277 122.820 -0.097 0.000 2.306 53 A HA 0.777 5.104 4.320 0.012 0.000 0.314 53 A C 1.079 178.508 177.584 -0.258 0.000 1.164 53 A CA 0.095 52.025 52.037 -0.180 0.000 0.822 53 A CB 0.646 19.473 19.000 -0.288 0.000 1.130 53 A HN 1.338 nan 8.150 nan 0.000 0.496 54 A N 1.122 123.760 122.820 -0.304 0.000 1.933 54 A HA -0.140 4.187 4.320 0.012 0.000 0.218 54 A C 1.668 178.990 177.584 -0.437 0.000 1.175 54 A CA 2.153 53.891 52.037 -0.498 0.000 0.628 54 A CB -1.150 17.217 19.000 -1.054 0.000 0.814 54 A HN 1.304 nan 8.150 nan 0.000 0.444 55 H N -2.551 116.389 119.070 -0.216 0.000 2.561 55 H HA 0.015 4.578 4.556 0.011 0.000 0.278 55 H C 1.306 176.698 175.328 0.108 0.000 1.014 55 H CA 1.060 57.135 56.048 0.045 0.000 1.211 55 H CB -1.008 28.854 29.762 0.166 0.000 1.365 55 H HN 0.312 nan 8.280 nan 0.000 0.594 56 c N 0.263 118.712 118.600 -0.252 0.000 2.576 56 c HA 0.073 4.650 4.570 0.012 0.000 0.267 56 c C 0.572 174.752 174.090 0.150 0.000 1.364 56 c CA -0.635 55.709 56.329 0.025 0.000 1.723 56 c CB -2.356 40.119 42.510 -0.059 0.000 1.778 56 c HN 0.649 nan 8.230 nan 0.000 0.572 57 Y N 2.926 123.223 120.300 -0.004 0.000 2.721 57 Y HA 0.236 4.801 4.550 0.024 0.000 0.329 57 Y C 0.373 176.283 175.900 0.017 0.000 1.211 57 Y CA 0.996 59.102 58.100 0.010 0.000 1.512 57 Y CB 0.089 38.536 38.460 -0.022 0.000 1.249 57 Y HN 0.108 nan 8.280 nan 0.000 0.549 58 K N 4.335 124.181 120.400 -0.923 0.000 2.502 58 K HA 0.252 4.579 4.320 0.012 0.000 0.257 58 K C -1.024 175.033 176.600 -0.904 0.000 0.938 58 K CA -0.805 54.975 56.287 -0.845 0.000 0.819 58 K CB 2.270 34.480 32.500 -0.483 0.000 1.333 58 K HN 0.664 nan 8.250 nan 0.000 0.434 59 S N -0.208 115.125 115.700 -0.611 0.000 2.564 59 S HA 0.376 4.853 4.470 0.012 0.000 0.278 59 S C 0.663 175.149 174.600 -0.191 0.000 1.333 59 S CA 1.361 59.395 58.200 -0.276 0.000 1.048 59 S CB 0.261 63.395 63.200 -0.110 0.000 0.900 59 S HN 0.795 nan 8.310 nan 0.000 0.505 60 G N 3.789 112.520 108.800 -0.116 0.000 2.225 60 G HA2 -0.212 3.755 3.960 0.012 0.000 0.264 60 G HA3 -0.212 3.755 3.960 0.012 0.000 0.264 60 G C -0.046 174.801 174.900 -0.088 0.000 1.060 60 G CA 0.051 45.099 45.100 -0.087 0.000 0.833 60 G HN 0.682 nan 8.290 nan 0.000 0.498 61 I N -0.082 120.439 120.570 -0.082 0.000 2.532 61 I HA 0.355 4.532 4.170 0.012 0.000 0.292 61 I C 0.676 176.752 176.117 -0.068 0.000 1.014 61 I CA -0.280 60.989 61.300 -0.052 0.000 1.340 61 I CB 1.518 39.505 38.000 -0.022 0.000 1.422 61 I HN 0.303 nan 8.210 nan 0.000 0.528 62 Q N 5.194 124.936 119.800 -0.096 0.000 2.333 62 Q HA 0.503 4.850 4.340 0.012 0.000 0.267 62 Q C -1.705 174.186 176.000 -0.182 0.000 1.012 62 Q CA -0.723 55.005 55.803 -0.125 0.000 0.824 62 Q CB 2.174 30.823 28.738 -0.149 0.000 1.290 62 Q HN 0.456 nan 8.270 nan 0.000 0.449 63 V N 4.194 124.024 119.914 -0.140 0.000 2.472 63 V HA 0.527 4.654 4.120 0.012 0.000 0.290 63 V C -0.249 175.757 176.094 -0.146 0.000 1.037 63 V CA -0.592 61.621 62.300 -0.144 0.000 0.908 63 V CB 1.517 33.294 31.823 -0.078 0.000 0.985 63 V HN 0.745 nan 8.190 nan 0.000 0.454 64 R N 4.258 124.641 120.500 -0.195 0.000 2.437 64 R HA 0.750 5.097 4.340 0.012 0.000 0.310 64 R C -1.578 174.734 176.300 0.019 0.000 0.955 64 R CA -0.688 55.326 56.100 -0.143 0.000 0.851 64 R CB 1.704 31.722 30.300 -0.470 0.000 1.161 64 R HN 0.477 nan 8.270 nan 0.000 0.446 65 L N 0.385 121.679 121.223 0.118 0.000 2.319 65 L HA 0.581 4.928 4.340 0.012 0.000 0.267 65 L C 1.108 178.069 176.870 0.150 0.000 1.011 65 L CA -0.149 54.767 54.840 0.127 0.000 0.818 65 L CB 1.898 44.018 42.059 0.102 0.000 1.316 65 L HN 0.861 nan 8.230 nan 0.000 0.432 66 G N -0.117 108.765 108.800 0.137 0.000 2.160 66 G HA2 -0.209 3.758 3.960 0.012 0.000 0.251 66 G HA3 -0.209 3.758 3.960 0.012 0.000 0.251 66 G C 0.002 174.991 174.900 0.150 0.000 1.008 66 G CA 0.004 45.177 45.100 0.121 0.000 0.724 66 G HN 0.602 nan 8.290 nan 0.000 0.514 67 E N -0.553 119.773 120.200 0.210 0.000 2.283 67 E HA 0.542 4.898 4.350 0.012 0.000 0.271 67 E C 0.603 177.397 176.600 0.323 0.000 1.031 67 E CA -0.332 56.208 56.400 0.233 0.000 0.868 67 E CB 1.458 31.244 29.700 0.144 0.000 1.094 67 E HN 0.163 nan 8.360 nan 0.000 0.401 68 D N 0.454 121.008 120.400 0.257 0.000 3.203 68 D HA -0.067 4.580 4.640 0.012 0.000 0.249 68 D C -0.080 176.412 176.300 0.319 0.000 1.522 68 D CA -0.031 54.139 54.000 0.284 0.000 1.248 68 D CB 0.277 41.162 40.800 0.142 0.000 1.126 68 D HN 0.278 nan 8.370 nan 0.000 0.326 69 N N 1.334 120.133 118.700 0.164 0.000 2.415 69 N HA 0.053 4.800 4.740 0.012 0.000 0.250 69 N C 1.343 176.857 175.510 0.007 0.000 1.127 69 N CA -0.087 53.026 53.050 0.105 0.000 0.945 69 N CB 0.251 38.782 38.487 0.072 0.000 1.196 69 N HN 0.465 nan 8.380 nan 0.000 0.499 70 I N 0.413 120.890 120.570 -0.155 0.000 2.700 70 I HA -0.096 4.081 4.170 0.012 0.000 0.261 70 I C 0.420 176.458 176.117 -0.132 0.000 1.219 70 I CA 1.077 62.158 61.300 -0.365 0.000 1.463 70 I CB -0.058 37.286 38.000 -1.094 0.000 1.092 70 I HN 0.169 nan 8.210 nan 0.000 0.452 71 N N 0.644 119.308 118.700 -0.059 0.000 2.236 71 N HA 0.273 5.020 4.740 0.012 0.000 0.196 71 N C -0.274 175.251 175.510 0.026 0.000 1.114 71 N CA 0.232 53.279 53.050 -0.005 0.000 0.859 71 N CB 1.542 40.029 38.487 -0.001 0.000 0.982 71 N HN 0.204 nan 8.380 nan 0.000 0.493 72 V N 0.852 120.786 119.914 0.034 0.000 2.789 72 V HA 0.318 4.444 4.120 0.012 0.000 0.311 72 V C -0.288 175.841 176.094 0.059 0.000 1.073 72 V CA -0.839 61.486 62.300 0.043 0.000 0.921 72 V CB 3.084 34.928 31.823 0.035 0.000 1.009 72 V HN -0.288 nan 8.190 nan 0.000 0.426 73 V N 4.284 124.228 119.914 0.050 0.000 2.405 73 V HA 0.201 4.328 4.120 0.012 0.000 0.264 73 V C 0.930 177.038 176.094 0.023 0.000 1.048 73 V CA 0.319 62.642 62.300 0.038 0.000 0.966 73 V CB 0.830 32.653 31.823 -0.001 0.000 1.015 73 V HN 1.011 nan 8.190 nan 0.000 0.477 74 E N 3.272 123.492 120.200 0.034 0.000 2.276 74 E HA 0.231 4.588 4.350 0.012 0.000 0.193 74 E C 1.680 178.289 176.600 0.015 0.000 0.983 74 E CA 0.774 57.191 56.400 0.030 0.000 0.861 74 E CB 0.530 30.258 29.700 0.046 0.000 0.817 74 E HN 1.011 nan 8.360 nan 0.000 0.485 75 G N 0.473 109.275 108.800 0.004 0.000 2.421 75 G HA2 -0.158 3.809 3.960 0.012 0.000 0.188 75 G HA3 -0.158 3.809 3.960 0.012 0.000 0.188 75 G C 0.687 175.581 174.900 -0.009 0.000 1.001 75 G CA -0.093 45.000 45.100 -0.011 0.000 0.693 75 G HN 0.092 nan 8.290 nan 0.000 0.479 76 N N 0.833 119.541 118.700 0.013 0.000 2.205 76 N HA 0.169 4.916 4.740 0.012 0.000 0.201 76 N C 0.206 175.737 175.510 0.036 0.000 1.128 76 N CA 0.196 53.259 53.050 0.022 0.000 0.867 76 N CB 0.727 39.235 38.487 0.035 0.000 0.996 76 N HN 0.529 nan 8.380 nan 0.000 0.503 77 E N 1.163 121.386 120.200 0.039 0.000 2.404 77 E HA 0.126 4.482 4.350 0.012 0.000 0.261 77 E C -0.170 176.446 176.600 0.026 0.000 1.074 77 E CA 0.527 56.982 56.400 0.092 0.000 0.917 77 E CB 0.652 30.449 29.700 0.161 0.000 0.965 77 E HN 0.076 nan 8.360 nan 0.000 0.433 78 Q N 1.372 121.254 119.800 0.136 0.000 2.285 78 Q HA 0.369 4.716 4.340 0.012 0.000 0.269 78 Q C -1.321 174.889 176.000 0.349 0.000 1.030 78 Q CA -0.618 55.246 55.803 0.101 0.000 0.788 78 Q CB 1.379 30.161 28.738 0.073 0.000 1.266 78 Q HN 0.352 nan 8.270 nan 0.000 0.438 79 F N 3.385 123.315 119.950 -0.033 0.000 2.332 79 F HA 0.521 5.055 4.527 0.012 0.000 0.368 79 F C -0.037 175.734 175.800 -0.049 0.000 1.110 79 F CA -1.257 56.714 58.000 -0.049 0.000 1.087 79 F CB 0.405 39.371 39.000 -0.056 0.000 1.235 79 F HN 0.348 nan 8.300 nan 0.000 0.470 80 I N 1.944 122.586 120.570 0.120 0.000 2.433 80 I HA 0.300 4.477 4.170 0.012 0.000 0.292 80 I C 0.236 176.350 176.117 -0.005 0.000 1.001 80 I CA -0.621 60.702 61.300 0.040 0.000 1.119 80 I CB 1.927 39.933 38.000 0.010 0.000 1.289 80 I HN 0.323 nan 8.210 nan 0.000 0.438 81 S N 3.882 119.573 115.700 -0.015 0.000 2.572 81 S HA 0.347 4.824 4.470 0.012 0.000 0.279 81 S C 0.322 174.884 174.600 -0.064 0.000 1.341 81 S CA -0.717 57.459 58.200 -0.039 0.000 1.043 81 S CB 1.028 64.208 63.200 -0.033 0.000 0.887 81 S HN 0.700 nan 8.310 nan 0.000 0.516 82 A N 2.163 124.941 122.820 -0.070 0.000 2.404 82 A HA 0.402 4.729 4.320 0.012 0.000 0.273 82 A C 1.246 178.783 177.584 -0.078 0.000 1.144 82 A CA -0.353 51.634 52.037 -0.084 0.000 0.806 82 A CB 0.025 18.988 19.000 -0.062 0.000 1.080 82 A HN 0.888 nan 8.150 nan 0.000 0.509 83 S N 2.270 117.904 115.700 -0.111 0.000 2.441 83 S HA 0.160 4.636 4.470 0.012 0.000 0.224 83 S C 0.610 175.169 174.600 -0.069 0.000 1.043 83 S CA 0.495 58.642 58.200 -0.089 0.000 0.948 83 S CB -0.001 63.133 63.200 -0.110 0.000 0.810 83 S HN 0.644 nan 8.310 nan 0.000 0.504 84 K N 0.908 121.245 120.400 -0.104 0.000 2.427 84 K HA 0.611 4.938 4.320 0.012 0.000 0.252 84 K C -1.526 175.089 176.600 0.025 0.000 0.931 84 K CA -0.310 55.958 56.287 -0.031 0.000 0.793 84 K CB 2.258 34.733 32.500 -0.043 0.000 1.211 84 K HN -0.001 nan 8.250 nan 0.000 0.426 85 S N 2.829 118.606 115.700 0.127 0.000 2.718 85 S HA 0.416 4.893 4.470 0.012 0.000 0.294 85 S C -0.506 174.211 174.600 0.196 0.000 1.157 85 S CA -0.634 57.690 58.200 0.207 0.000 1.121 85 S CB 0.095 63.501 63.200 0.343 0.000 1.015 85 S HN 0.410 nan 8.310 nan 0.000 0.479 86 I N 3.209 123.909 120.570 0.216 0.000 2.310 86 I HA 0.264 4.441 4.170 0.012 0.000 0.287 86 I C -0.100 176.163 176.117 0.242 0.000 1.073 86 I CA -0.643 60.781 61.300 0.207 0.000 1.216 86 I CB 0.954 39.093 38.000 0.232 0.000 1.415 86 I HN 0.225 nan 8.210 nan 0.000 0.480 87 V N 5.745 125.724 119.914 0.108 0.000 2.637 87 V HA -0.025 4.102 4.120 0.012 0.000 0.296 87 V C 0.900 177.068 176.094 0.124 0.000 1.046 87 V CA -0.270 62.059 62.300 0.048 0.000 1.066 87 V CB 0.510 32.264 31.823 -0.115 0.000 0.968 87 V HN 0.591 nan 8.190 nan 0.000 0.483 88 H N 8.472 127.485 119.070 -0.095 0.000 3.115 88 H HA -0.009 4.555 4.556 0.014 0.000 0.324 88 H C -1.460 173.798 175.328 -0.116 0.000 1.007 88 H CA -0.849 54.970 56.048 -0.381 0.000 1.385 88 H CB 1.439 30.797 29.762 -0.674 0.000 1.351 88 H HN 0.420 nan 8.280 nan 0.000 0.592 89 P HA -0.043 nan 4.420 nan 0.000 0.226 89 P C 0.665 178.039 177.300 0.123 0.000 1.153 89 P CA 0.636 63.731 63.100 -0.007 0.000 0.777 89 P CB 0.501 32.165 31.700 -0.060 0.000 0.794 90 S N -1.605 114.305 115.700 0.351 0.000 2.568 90 S HA 0.095 4.571 4.470 0.012 0.000 0.232 90 S C 0.244 174.919 174.600 0.125 0.000 0.975 90 S CA -0.604 57.719 58.200 0.205 0.000 0.949 90 S CB -0.795 62.512 63.200 0.179 0.000 0.829 90 S HN 0.106 nan 8.310 nan 0.000 0.479 91 Y N 3.932 124.258 120.300 0.044 0.000 2.717 91 Y HA 0.163 4.716 4.550 0.005 0.000 0.330 91 Y C 0.196 176.080 175.900 -0.026 0.000 1.217 91 Y CA -0.136 57.947 58.100 -0.029 0.000 1.506 91 Y CB 0.205 38.657 38.460 -0.014 0.000 1.268 91 Y HN 0.083 nan 8.280 nan 0.000 0.561 92 N N 3.527 121.795 118.700 -0.721 0.000 2.442 92 N HA 0.086 4.833 4.740 0.012 0.000 0.274 92 N C 0.025 174.987 175.510 -0.914 0.000 1.002 92 N CA 0.257 52.918 53.050 -0.649 0.000 0.910 92 N CB 1.689 39.984 38.487 -0.320 0.000 1.244 92 N HN 0.762 nan 8.380 nan 0.000 0.492 93 S N 3.062 118.296 115.700 -0.776 0.000 2.527 93 S HA 0.034 4.511 4.470 0.012 0.000 0.222 93 S C 0.981 175.418 174.600 -0.272 0.000 0.985 93 S CA 0.346 58.252 58.200 -0.490 0.000 0.921 93 S CB 0.066 63.164 63.200 -0.169 0.000 0.772 93 S HN 0.493 nan 8.310 nan 0.000 0.529 94 N N 2.351 120.891 118.700 -0.268 0.000 2.173 94 N HA -0.028 4.719 4.740 0.012 0.000 0.184 94 N C 1.959 177.297 175.510 -0.287 0.000 1.025 94 N CA 2.113 55.027 53.050 -0.226 0.000 0.852 94 N CB -0.885 37.496 38.487 -0.176 0.000 0.998 94 N HN 0.791 nan 8.380 nan 0.000 0.427 95 T N -1.418 112.961 114.554 -0.292 0.000 3.057 95 T HA 0.235 4.592 4.350 0.012 0.000 0.254 95 T C 1.093 175.575 174.700 -0.364 0.000 1.094 95 T CA -0.042 61.873 62.100 -0.308 0.000 1.088 95 T CB -0.031 68.714 68.868 -0.204 0.000 0.934 95 T HN 0.188 nan 8.240 nan 0.000 0.497 96 L N -0.077 120.956 121.223 -0.316 0.000 4.367 96 L HA -0.181 4.166 4.340 0.012 0.000 0.424 96 L C 0.208 177.068 176.870 -0.017 0.000 1.152 96 L CA 0.128 54.877 54.840 -0.152 0.000 0.974 96 L CB -2.420 39.511 42.059 -0.214 0.000 2.012 96 L HN 0.362 nan 8.230 nan 0.000 0.922 97 N N 1.919 120.569 118.700 -0.083 0.000 2.412 97 N HA 0.019 4.766 4.740 0.012 0.000 0.258 97 N C 0.699 176.221 175.510 0.020 0.000 1.236 97 N CA 1.330 54.370 53.050 -0.016 0.000 0.882 97 N CB -0.019 38.436 38.487 -0.054 0.000 1.066 97 N HN 0.342 nan 8.380 nan 0.000 0.465 98 N N 0.511 119.230 118.700 0.033 0.000 2.758 98 N HA -0.220 4.527 4.740 0.012 0.000 0.248 98 N C -1.382 174.106 175.510 -0.036 0.000 1.076 98 N CA 0.357 53.343 53.050 -0.107 0.000 0.696 98 N CB -0.793 37.500 38.487 -0.324 0.000 0.979 98 N HN 0.569 nan 8.380 nan 0.000 0.550 99 D N 1.437 121.884 120.400 0.078 0.000 2.671 99 D HA 0.259 4.905 4.640 0.012 0.000 0.228 99 D C -0.364 175.876 176.300 -0.100 0.000 1.102 99 D CA 0.254 54.321 54.000 0.113 0.000 1.044 99 D CB -0.082 40.881 40.800 0.272 0.000 1.113 99 D HN 0.465 nan 8.370 nan 0.000 0.480 100 I N 1.253 121.674 120.570 -0.248 0.000 2.647 100 I HA 0.450 4.627 4.170 0.012 0.000 0.295 100 I C -1.481 174.578 176.117 -0.097 0.000 1.078 100 I CA -1.062 60.109 61.300 -0.214 0.000 1.048 100 I CB 1.907 39.659 38.000 -0.414 0.000 1.239 100 I HN 0.037 nan 8.210 nan 0.000 0.421 101 M N 7.538 127.159 119.600 0.035 0.000 2.457 101 M HA 0.537 5.023 4.480 0.012 0.000 0.300 101 M C -2.165 174.276 176.300 0.234 0.000 1.141 101 M CA -0.637 54.747 55.300 0.140 0.000 0.901 101 M CB 2.196 34.830 32.600 0.057 0.000 1.687 101 M HN 0.500 nan 8.290 nan 0.000 0.449 102 L N 5.285 126.693 121.223 0.309 0.000 2.307 102 L HA 0.588 4.935 4.340 0.012 0.000 0.284 102 L C -1.062 176.022 176.870 0.356 0.000 1.023 102 L CA -0.581 54.454 54.840 0.324 0.000 0.810 102 L CB 1.806 44.000 42.059 0.225 0.000 1.231 102 L HN 0.690 nan 8.230 nan 0.000 0.423 103 I N 3.695 124.442 120.570 0.295 0.000 2.378 103 I HA 0.293 4.470 4.170 0.012 0.000 0.291 103 I C -0.084 175.943 176.117 -0.151 0.000 0.992 103 I CA -0.570 60.786 61.300 0.094 0.000 1.154 103 I CB 1.921 39.942 38.000 0.036 0.000 1.315 103 I HN 0.512 nan 8.210 nan 0.000 0.448 104 K N 7.043 127.107 120.400 -0.561 0.000 2.205 104 K HA 0.521 4.848 4.320 0.012 0.000 0.279 104 K C -0.922 175.361 176.600 -0.529 0.000 1.027 104 K CA -0.533 55.089 56.287 -1.108 0.000 0.932 104 K CB 0.893 32.577 32.500 -1.360 0.000 1.032 104 K HN 0.532 nan 8.250 nan 0.000 0.466 105 L N 4.491 125.440 121.223 -0.456 0.000 2.395 105 L HA 0.180 4.527 4.340 0.012 0.000 0.269 105 L C 1.607 178.352 176.870 -0.208 0.000 1.133 105 L CA -0.264 54.432 54.840 -0.241 0.000 0.812 105 L CB 0.997 42.963 42.059 -0.155 0.000 1.125 105 L HN 0.789 nan 8.230 nan 0.000 0.452 106 K N 1.064 121.384 120.400 -0.134 0.000 2.103 106 K HA -0.116 4.211 4.320 0.012 0.000 0.207 106 K C 0.455 177.004 176.600 -0.085 0.000 1.048 106 K CA 1.287 57.514 56.287 -0.101 0.000 0.930 106 K CB 0.228 32.689 32.500 -0.065 0.000 0.716 106 K HN 0.781 nan 8.250 nan 0.000 0.444 107 S N -1.444 114.212 115.700 -0.074 0.000 2.564 107 S HA 0.646 5.123 4.470 0.012 0.000 0.274 107 S C -0.800 173.768 174.600 -0.053 0.000 1.124 107 S CA -0.924 57.243 58.200 -0.055 0.000 0.869 107 S CB 1.861 65.041 63.200 -0.033 0.000 1.105 107 S HN 0.212 nan 8.310 nan 0.000 0.472 108 A N 1.347 124.144 122.820 -0.037 0.000 2.498 108 A HA 0.611 4.938 4.320 0.012 0.000 0.239 108 A C 0.851 178.431 177.584 -0.007 0.000 1.068 108 A CA 0.060 52.085 52.037 -0.021 0.000 0.766 108 A CB -0.723 18.276 19.000 -0.001 0.000 1.003 108 A HN 1.756 nan 8.150 nan 0.000 0.497 109 A N 2.322 125.145 122.820 0.004 0.000 2.462 109 A HA 0.456 4.783 4.320 0.012 0.000 0.243 109 A C 0.878 178.475 177.584 0.022 0.000 1.076 109 A CA 0.426 52.474 52.037 0.019 0.000 0.773 109 A CB 0.007 19.027 19.000 0.034 0.000 1.010 109 A HN 1.374 nan 8.150 nan 0.000 0.493 110 S N 2.202 117.914 115.700 0.020 0.000 2.430 110 S HA 0.362 4.839 4.470 0.012 0.000 0.282 110 S C -0.015 174.602 174.600 0.029 0.000 1.186 110 S CA -0.435 57.777 58.200 0.020 0.000 1.060 110 S CB -0.949 62.259 63.200 0.013 0.000 0.966 110 S HN 0.468 nan 8.310 nan 0.000 0.501 111 L N 5.659 126.901 121.223 0.032 0.000 2.371 111 L HA 0.460 4.807 4.340 0.012 0.000 0.272 111 L C 0.330 177.220 176.870 0.034 0.000 1.124 111 L CA -0.512 54.352 54.840 0.039 0.000 0.816 111 L CB 0.479 42.564 42.059 0.044 0.000 1.129 111 L HN 0.821 nan 8.230 nan 0.000 0.448 112 N N -1.273 117.449 118.700 0.037 0.000 3.378 112 N HA 0.103 4.849 4.740 0.012 0.000 0.294 112 N C 0.257 175.788 175.510 0.036 0.000 1.544 112 N CA -0.221 52.849 53.050 0.032 0.000 0.872 112 N CB 0.365 38.868 38.487 0.027 0.000 1.670 112 N HN 0.318 nan 8.380 nan 0.000 0.551 113 S N -0.592 115.127 115.700 0.031 0.000 2.400 113 S HA -0.145 4.332 4.470 0.012 0.000 0.232 113 S C 1.165 175.785 174.600 0.033 0.000 1.025 113 S CA 0.968 59.188 58.200 0.032 0.000 0.993 113 S CB -0.451 62.764 63.200 0.026 0.000 0.808 113 S HN 0.588 nan 8.310 nan 0.000 0.478 114 R N 0.029 120.549 120.500 0.033 0.000 2.334 114 R HA 0.379 4.726 4.340 0.012 0.000 0.212 114 R C -0.721 175.603 176.300 0.041 0.000 0.897 114 R CA 0.103 56.222 56.100 0.032 0.000 1.056 114 R CB 0.691 31.011 30.300 0.034 0.000 1.046 114 R HN 0.265 nan 8.270 nan 0.000 0.513 115 V N 1.112 121.055 119.914 0.049 0.000 2.419 115 V HA 0.663 4.790 4.120 0.012 0.000 0.287 115 V C -0.798 175.338 176.094 0.071 0.000 1.017 115 V CA -0.804 61.533 62.300 0.062 0.000 0.844 115 V CB 1.360 33.220 31.823 0.061 0.000 1.011 115 V HN 0.201 nan 8.190 nan 0.000 0.429 116 A N 3.404 126.280 122.820 0.094 0.000 2.572 116 A HA 0.930 5.257 4.320 0.012 0.000 0.295 116 A C -0.132 177.543 177.584 0.151 0.000 1.072 116 A CA -0.385 51.717 52.037 0.108 0.000 0.691 116 A CB 2.047 21.110 19.000 0.105 0.000 1.291 116 A HN 0.937 nan 8.150 nan 0.000 0.404 117 S N 0.359 116.133 115.700 0.122 0.000 2.632 117 S HA 0.695 5.172 4.470 0.012 0.000 0.271 117 S C -0.213 174.440 174.600 0.087 0.000 1.260 117 S CA -0.351 57.920 58.200 0.118 0.000 1.010 117 S CB 1.035 64.285 63.200 0.084 0.000 0.965 117 S HN 1.211 nan 8.310 nan 0.000 0.534 118 I N 1.257 121.836 120.570 0.016 0.000 2.412 118 I HA 0.446 4.623 4.170 0.012 0.000 0.296 118 I C -0.010 176.049 176.117 -0.096 0.000 0.987 118 I CA -0.178 61.032 61.300 -0.151 0.000 1.180 118 I CB 1.787 39.459 38.000 -0.548 0.000 1.340 118 I HN 0.789 nan 8.210 nan 0.000 0.455 119 S N 6.551 122.196 115.700 -0.093 0.000 2.562 119 S HA 0.405 4.882 4.470 0.012 0.000 0.281 119 S C -0.023 174.543 174.600 -0.055 0.000 1.333 119 S CA -0.462 57.706 58.200 -0.054 0.000 1.052 119 S CB 0.227 63.400 63.200 -0.045 0.000 0.884 119 S HN 0.464 nan 8.310 nan 0.000 0.506 120 L N 4.158 125.365 121.223 -0.026 0.000 2.436 120 L HA 0.327 4.674 4.340 0.012 0.000 0.265 120 L C -1.836 175.028 176.870 -0.010 0.000 1.168 120 L CA -1.957 52.879 54.840 -0.008 0.000 0.815 120 L CB -0.030 42.035 42.059 0.009 0.000 1.109 120 L HN 0.383 nan 8.230 nan 0.000 0.462 121 P HA 0.059 nan 4.420 nan 0.000 0.272 121 P C 0.072 177.369 177.300 -0.006 0.000 1.230 121 P CA -0.227 62.867 63.100 -0.008 0.000 0.788 121 P CB 0.608 32.306 31.700 -0.004 0.000 0.949 122 T N -3.372 111.173 114.554 -0.015 0.000 3.044 122 T HA 0.325 4.681 4.350 0.012 0.000 0.260 122 T C 0.419 175.109 174.700 -0.017 0.000 1.019 122 T CA -0.047 62.045 62.100 -0.013 0.000 0.921 122 T CB -0.411 68.448 68.868 -0.015 0.000 1.053 122 T HN 0.647 nan 8.240 nan 0.000 0.533 123 S N -0.655 115.032 115.700 -0.023 0.000 2.627 123 S HA 0.482 4.959 4.470 0.012 0.000 0.268 123 S C -0.827 173.748 174.600 -0.042 0.000 1.130 123 S CA -1.074 57.109 58.200 -0.029 0.000 0.819 123 S CB 0.505 63.686 63.200 -0.031 0.000 1.100 123 S HN 0.307 nan 8.310 nan 0.000 0.465 124 c N 1.982 120.551 118.600 -0.052 0.000 2.604 124 c HA 0.839 5.416 4.570 0.012 0.000 0.396 124 c C 1.371 175.396 174.090 -0.108 0.000 1.282 124 c CA 0.199 56.480 56.329 -0.081 0.000 2.292 124 c CB 0.027 42.491 42.510 -0.076 0.000 2.633 124 c HN 1.077 nan 8.230 nan 0.000 0.620 125 A N 2.707 125.426 122.820 -0.169 0.000 2.316 125 A HA 0.627 4.954 4.320 0.012 0.000 0.284 125 A C 0.360 177.832 177.584 -0.187 0.000 1.115 125 A CA -0.210 51.717 52.037 -0.183 0.000 0.812 125 A CB 0.299 19.156 19.000 -0.239 0.000 1.064 125 A HN 1.032 nan 8.150 nan 0.000 0.489 126 S N 0.844 116.462 115.700 -0.136 0.000 2.722 126 S HA 0.725 5.202 4.470 0.012 0.000 0.292 126 S C 0.370 174.905 174.600 -0.108 0.000 1.135 126 S CA -0.224 57.911 58.200 -0.108 0.000 1.003 126 S CB 1.227 64.384 63.200 -0.071 0.000 1.067 126 S HN 1.756 nan 8.310 nan 0.000 0.546 127 A N 0.094 122.867 122.820 -0.077 0.000 2.565 127 A HA 0.480 4.807 4.320 0.012 0.000 0.237 127 A C 1.537 179.087 177.584 -0.056 0.000 1.053 127 A CA 0.325 52.327 52.037 -0.059 0.000 0.755 127 A CB -1.450 17.530 19.000 -0.033 0.000 0.980 127 A HN 2.350 nan 8.150 nan 0.000 0.506 128 G N 1.689 110.453 108.800 -0.059 0.000 2.241 128 G HA2 -0.223 3.744 3.960 0.012 0.000 0.244 128 G HA3 -0.223 3.744 3.960 0.012 0.000 0.244 128 G C 0.514 175.379 174.900 -0.059 0.000 0.998 128 G CA 0.411 45.479 45.100 -0.054 0.000 0.621 128 G HN 1.348 nan 8.290 nan 0.000 0.519 129 T N 1.964 116.474 114.554 -0.074 0.000 2.831 129 T HA 0.340 4.697 4.350 0.012 0.000 0.291 129 T C 0.445 175.104 174.700 -0.067 0.000 0.981 129 T CA 0.664 62.720 62.100 -0.074 0.000 1.174 129 T CB 1.257 70.064 68.868 -0.102 0.000 0.929 129 T HN 0.534 nan 8.240 nan 0.000 0.532 130 Q N 2.062 121.837 119.800 -0.042 0.000 2.304 130 Q HA 0.337 4.684 4.340 0.012 0.000 0.260 130 Q C -0.932 175.054 176.000 -0.023 0.000 0.965 130 Q CA -0.412 55.376 55.803 -0.025 0.000 0.898 130 Q CB 0.331 29.071 28.738 0.004 0.000 1.196 130 Q HN 0.784 nan 8.270 nan 0.000 0.402 131 c N 3.078 121.665 118.600 -0.020 0.000 2.971 131 c HA 0.574 5.151 4.570 0.012 0.000 0.310 131 c C -0.937 173.160 174.090 0.012 0.000 1.285 131 c CA -1.014 55.304 56.329 -0.018 0.000 1.593 131 c CB 1.232 43.712 42.510 -0.050 0.000 2.076 131 c HN 0.843 nan 8.230 nan 0.000 0.472 132 L N 2.491 123.729 121.223 0.025 0.000 2.272 132 L HA 0.686 5.033 4.340 0.012 0.000 0.289 132 L C -0.729 176.153 176.870 0.020 0.000 1.032 132 L CA 0.078 54.946 54.840 0.046 0.000 0.810 132 L CB 0.173 42.286 42.059 0.089 0.000 1.205 132 L HN 0.549 nan 8.230 nan 0.000 0.422 133 I N 4.270 124.833 120.570 -0.011 0.000 2.474 133 I HA 0.580 4.757 4.170 0.012 0.000 0.294 133 I C -0.310 175.770 176.117 -0.060 0.000 1.005 133 I CA -0.412 60.873 61.300 -0.025 0.000 1.113 133 I CB 1.946 39.927 38.000 -0.032 0.000 1.289 133 I HN 0.709 nan 8.210 nan 0.000 0.436 134 S N 3.356 119.015 115.700 -0.067 0.000 2.595 134 S HA 1.009 5.486 4.470 0.012 0.000 0.281 134 S C -0.468 174.018 174.600 -0.189 0.000 1.117 134 S CA -0.764 57.328 58.200 -0.181 0.000 0.873 134 S CB 2.615 65.660 63.200 -0.258 0.000 1.108 134 S HN 1.088 nan 8.310 nan 0.000 0.477 135 G N -0.251 108.355 108.800 -0.324 0.000 2.322 135 G HA2 0.406 4.373 3.960 0.012 0.000 0.295 135 G HA3 0.406 4.373 3.960 0.012 0.000 0.295 135 G C -1.545 173.140 174.900 -0.358 0.000 1.369 135 G CA -0.753 44.178 45.100 -0.283 0.000 0.821 135 G HN 0.623 nan 8.290 nan 0.000 0.536 136 W N 1.182 122.479 121.300 -0.004 0.000 2.966 136 W HA 0.408 5.074 4.660 0.011 0.000 0.406 136 W C 0.979 177.554 176.519 0.094 0.000 1.027 136 W CA -0.074 57.270 57.345 -0.002 0.000 1.930 136 W CB 0.893 30.307 29.460 -0.077 0.000 1.144 136 W HN 0.806 nan 8.180 nan 0.000 0.626 137 G N 1.002 109.948 108.800 0.243 0.000 2.535 137 G HA2 -0.026 3.940 3.960 0.012 0.000 0.282 137 G HA3 -0.026 3.940 3.960 0.012 0.000 0.282 137 G C 0.010 174.934 174.900 0.041 0.000 1.350 137 G CA -0.431 44.817 45.100 0.246 0.000 1.039 137 G HN -0.088 nan 8.290 nan 0.000 0.509 138 N N -0.684 117.918 118.700 -0.164 0.000 2.412 138 N HA 0.005 4.752 4.740 0.012 0.000 0.254 138 N C 1.484 176.877 175.510 -0.196 0.000 1.232 138 N CA 0.778 53.558 53.050 -0.450 0.000 0.880 138 N CB 1.049 39.281 38.487 -0.425 0.000 1.076 138 N HN 0.473 nan 8.380 nan 0.000 0.458 139 T N -0.783 113.659 114.554 -0.187 0.000 3.023 139 T HA 0.209 4.566 4.350 0.012 0.000 0.253 139 T C 0.360 175.015 174.700 -0.074 0.000 1.038 139 T CA 0.141 62.185 62.100 -0.094 0.000 0.962 139 T CB 0.243 69.072 68.868 -0.066 0.000 1.018 139 T HN 0.260 nan 8.240 nan 0.000 0.521 140 K N 1.849 122.191 120.400 -0.096 0.000 2.164 140 K HA 0.457 4.784 4.320 0.012 0.000 0.258 140 K C 0.773 177.345 176.600 -0.046 0.000 0.951 140 K CA -0.076 56.175 56.287 -0.060 0.000 0.844 140 K CB 1.938 34.403 32.500 -0.058 0.000 1.099 140 K HN 0.229 nan 8.250 nan 0.000 0.435 141 S N -0.206 115.481 115.700 -0.021 0.000 2.492 141 S HA 0.021 4.498 4.470 0.012 0.000 0.218 141 S C 0.596 175.196 174.600 -0.000 0.000 1.016 141 S CA -0.051 58.146 58.200 -0.005 0.000 0.916 141 S CB 0.257 63.461 63.200 0.007 0.000 0.791 141 S HN 0.355 nan 8.310 nan 0.000 0.513 142 S N 1.909 117.607 115.700 -0.004 0.000 2.790 142 S HA 0.722 5.199 4.470 0.012 0.000 0.202 142 S C 0.501 175.099 174.600 -0.003 0.000 1.383 142 S CA -0.156 58.044 58.200 0.001 0.000 1.026 142 S CB 0.187 63.388 63.200 0.001 0.000 1.253 142 S HN 1.006 nan 8.310 nan 0.000 0.489 143 G N 1.298 110.097 108.800 -0.002 0.000 2.250 143 G HA2 0.177 4.144 3.960 0.012 0.000 0.196 143 G HA3 0.177 4.144 3.960 0.012 0.000 0.196 143 G C -0.702 174.188 174.900 -0.016 0.000 1.308 143 G CA -0.220 44.880 45.100 -0.001 0.000 1.207 143 G HN 1.042 nan 8.290 nan 0.000 0.505 144 T N -3.204 111.336 114.554 -0.023 0.000 3.395 144 T HA 0.722 5.079 4.350 0.012 0.000 0.330 144 T C -0.864 173.791 174.700 -0.076 0.000 1.076 144 T CA 0.594 62.651 62.100 -0.071 0.000 1.070 144 T CB 1.230 70.136 68.868 0.063 0.000 1.119 144 T HN 2.050 nan 8.240 nan 0.000 0.462 145 S N 2.548 118.109 115.700 -0.232 0.000 2.677 145 S HA 0.639 5.116 4.470 0.012 0.000 0.283 145 S C -1.756 172.678 174.600 -0.277 0.000 1.159 145 S CA -0.688 57.439 58.200 -0.121 0.000 1.001 145 S CB 0.732 63.897 63.200 -0.059 0.000 1.032 145 S HN 0.641 nan 8.310 nan 0.000 0.487 146 Y N 4.800 125.132 120.300 0.053 0.000 2.331 146 Y HA 0.478 5.035 4.550 0.012 0.000 0.338 146 Y C -1.664 174.278 175.900 0.070 0.000 0.976 146 Y CA -1.671 56.472 58.100 0.072 0.000 1.137 146 Y CB 1.156 39.664 38.460 0.080 0.000 1.172 146 Y HN 0.517 nan 8.280 nan 0.000 0.478 147 P HA 0.129 nan 4.420 nan 0.000 0.277 147 P C -0.380 177.034 177.300 0.190 0.000 1.240 147 P CA -0.233 62.958 63.100 0.152 0.000 0.798 147 P CB 1.769 33.539 31.700 0.117 0.000 0.979 148 D N -0.029 120.454 120.400 0.139 0.000 2.110 148 D HA -0.039 4.608 4.640 0.012 0.000 0.202 148 D C 0.887 177.311 176.300 0.207 0.000 0.975 148 D CA 1.186 55.254 54.000 0.114 0.000 0.839 148 D CB -0.275 40.571 40.800 0.077 0.000 0.996 148 D HN 0.312 nan 8.370 nan 0.000 0.464 149 V N -0.457 119.580 119.914 0.204 0.000 2.837 149 V HA 0.397 4.524 4.120 0.012 0.000 0.310 149 V C 0.104 176.268 176.094 0.117 0.000 1.059 149 V CA -1.297 61.136 62.300 0.222 0.000 1.004 149 V CB 1.594 33.478 31.823 0.101 0.000 1.045 149 V HN -0.060 nan 8.190 nan 0.000 0.465 150 L N 3.458 124.643 121.223 -0.063 0.000 2.499 150 L HA 0.358 4.705 4.340 0.012 0.000 0.273 150 L C 0.236 176.868 176.870 -0.396 0.000 1.195 150 L CA 0.773 55.246 54.840 -0.613 0.000 0.882 150 L CB -0.159 41.476 42.059 -0.707 0.000 1.133 150 L HN 0.749 nan 8.230 nan 0.000 0.483 151 K N 4.035 124.172 120.400 -0.438 0.000 2.156 151 K HA 0.526 4.853 4.320 0.012 0.000 0.250 151 K C -1.077 175.270 176.600 -0.420 0.000 0.955 151 K CA -0.390 55.691 56.287 -0.344 0.000 0.855 151 K CB 1.657 34.024 32.500 -0.223 0.000 1.101 151 K HN 0.621 nan 8.250 nan 0.000 0.434 152 c N 1.887 120.146 118.600 -0.568 0.000 2.712 152 c HA 0.643 5.220 4.570 0.012 0.000 0.308 152 c C -1.081 172.668 174.090 -0.568 0.000 1.201 152 c CA -0.843 55.100 56.329 -0.643 0.000 1.554 152 c CB 1.361 43.292 42.510 -0.966 0.000 2.117 152 c HN 0.730 nan 8.230 nan 0.000 0.480 153 L N 2.898 123.988 121.223 -0.222 0.000 2.436 153 L HA 0.561 4.908 4.340 0.012 0.000 0.268 153 L C -0.831 176.104 176.870 0.109 0.000 0.974 153 L CA -0.192 54.653 54.840 0.009 0.000 0.826 153 L CB 1.196 43.279 42.059 0.040 0.000 1.291 153 L HN 0.608 nan 8.230 nan 0.000 0.406 154 K N 3.915 124.449 120.400 0.223 0.000 2.234 154 K HA 0.848 5.175 4.320 0.012 0.000 0.277 154 K C -0.976 175.753 176.600 0.216 0.000 1.038 154 K CA -0.292 56.108 56.287 0.188 0.000 0.888 154 K CB 1.445 34.060 32.500 0.192 0.000 1.091 154 K HN 0.745 nan 8.250 nan 0.000 0.467 155 A N 4.635 127.517 122.820 0.104 0.000 2.486 155 A HA 0.594 4.921 4.320 0.012 0.000 0.300 155 A C -2.801 174.714 177.584 -0.116 0.000 1.048 155 A CA -1.596 50.436 52.037 -0.007 0.000 0.696 155 A CB 1.428 20.425 19.000 -0.006 0.000 1.278 155 A HN 0.422 nan 8.150 nan 0.000 0.405 156 P HA 0.447 nan 4.420 nan 0.000 0.288 156 P C -0.378 176.842 177.300 -0.134 0.000 1.267 156 P CA -0.291 62.712 63.100 -0.160 0.000 0.815 156 P CB 0.790 32.393 31.700 -0.162 0.000 0.989 157 I N 2.934 123.458 120.570 -0.076 0.000 2.683 157 I HA -0.021 4.156 4.170 0.012 0.000 0.286 157 I C 0.912 177.018 176.117 -0.019 0.000 1.175 157 I CA 0.245 61.535 61.300 -0.017 0.000 1.429 157 I CB -0.146 37.777 38.000 -0.128 0.000 1.371 157 I HN 0.164 nan 8.210 nan 0.000 0.569 158 L N 5.653 126.901 121.223 0.042 0.000 2.399 158 L HA 0.267 4.613 4.340 0.012 0.000 0.265 158 L C 0.771 177.663 176.870 0.036 0.000 1.089 158 L CA -0.532 54.320 54.840 0.020 0.000 0.802 158 L CB 1.232 43.307 42.059 0.027 0.000 1.180 158 L HN 0.699 nan 8.230 nan 0.000 0.454 159 S N -0.838 114.872 115.700 0.017 0.000 2.568 159 S HA -0.001 4.476 4.470 0.012 0.000 0.282 159 S C 0.362 174.988 174.600 0.044 0.000 1.338 159 S CA -0.475 57.737 58.200 0.020 0.000 1.045 159 S CB 0.655 63.861 63.200 0.010 0.000 0.873 159 S HN 0.644 nan 8.310 nan 0.000 0.516 160 D N 1.689 122.117 120.400 0.047 0.000 2.218 160 D HA -0.074 4.573 4.640 0.012 0.000 0.204 160 D C 1.980 178.314 176.300 0.057 0.000 0.976 160 D CA 1.383 55.423 54.000 0.067 0.000 0.853 160 D CB -0.256 40.580 40.800 0.059 0.000 0.939 160 D HN 0.565 nan 8.370 nan 0.000 0.481 161 S N 0.210 115.933 115.700 0.038 0.000 2.348 161 S HA -0.203 4.274 4.470 0.012 0.000 0.221 161 S C 2.074 176.691 174.600 0.029 0.000 1.033 161 S CA 1.957 60.175 58.200 0.030 0.000 1.010 161 S CB -0.458 62.754 63.200 0.019 0.000 0.891 161 S HN 0.351 nan 8.310 nan 0.000 0.442 162 S N 0.146 115.860 115.700 0.023 0.000 2.387 162 S HA -0.113 4.364 4.470 0.012 0.000 0.226 162 S C 2.283 176.892 174.600 0.015 0.000 1.026 162 S CA 1.084 59.291 58.200 0.011 0.000 0.972 162 S CB -1.459 61.744 63.200 0.005 0.000 0.814 162 S HN 0.721 nan 8.310 nan 0.000 0.477 163 c N 2.275 120.903 118.600 0.046 0.000 2.393 163 c HA -0.080 4.497 4.570 0.012 0.000 0.276 163 c C 2.769 176.925 174.090 0.109 0.000 1.215 163 c CA 1.629 58.008 56.329 0.084 0.000 1.743 163 c CB -1.336 41.242 42.510 0.113 0.000 2.044 163 c HN 0.679 nan 8.230 nan 0.000 0.464 164 K N 0.135 120.593 120.400 0.096 0.000 2.097 164 K HA -0.122 4.205 4.320 0.012 0.000 0.206 164 K C 2.335 178.983 176.600 0.080 0.000 1.049 164 K CA 1.763 58.114 56.287 0.106 0.000 0.933 164 K CB -0.279 32.270 32.500 0.081 0.000 0.717 164 K HN 0.462 nan 8.250 nan 0.000 0.442 165 S N 0.500 116.220 115.700 0.035 0.000 2.383 165 S HA -0.095 4.382 4.470 0.012 0.000 0.227 165 S C 2.001 176.572 174.600 -0.049 0.000 1.026 165 S CA 1.051 59.252 58.200 0.002 0.000 0.981 165 S CB -0.096 63.100 63.200 -0.008 0.000 0.818 165 S HN 0.427 nan 8.310 nan 0.000 0.472 166 A N 0.149 122.904 122.820 -0.108 0.000 1.902 166 A HA -0.028 4.299 4.320 0.012 0.000 0.217 166 A C 0.403 177.705 177.584 -0.470 0.000 1.181 166 A CA 1.181 53.016 52.037 -0.337 0.000 0.623 166 A CB -0.381 18.350 19.000 -0.448 0.000 0.818 166 A HN 0.554 nan 8.150 nan 0.000 0.443 167 Y N -0.374 119.957 120.300 0.051 0.000 2.658 167 Y HA 0.353 4.910 4.550 0.013 0.000 0.362 167 Y C -2.696 173.266 175.900 0.104 0.000 1.017 167 Y CA -3.390 54.775 58.100 0.109 0.000 1.134 167 Y CB 0.335 38.913 38.460 0.196 0.000 1.144 167 Y HN 0.107 nan 8.280 nan 0.000 0.655 168 P HA 0.071 nan 4.420 nan 0.000 0.264 168 P C 1.063 178.432 177.300 0.116 0.000 1.193 168 P CA 1.207 64.374 63.100 0.112 0.000 0.763 168 P CB 0.848 32.587 31.700 0.066 0.000 0.810 169 G N 2.933 111.790 108.800 0.094 0.000 2.166 169 G HA2 -0.329 3.638 3.960 0.012 0.000 0.260 169 G HA3 -0.329 3.638 3.960 0.012 0.000 0.260 169 G C 0.673 175.619 174.900 0.077 0.000 0.986 169 G CA 0.499 45.641 45.100 0.071 0.000 0.683 169 G HN 0.593 nan 8.290 nan 0.000 0.527 170 Q N -1.163 118.720 119.800 0.137 0.000 2.245 170 Q HA 0.335 4.682 4.340 0.012 0.000 0.250 170 Q C 0.766 176.892 176.000 0.210 0.000 0.830 170 Q CA -0.161 55.726 55.803 0.141 0.000 0.950 170 Q CB 0.991 29.862 28.738 0.222 0.000 1.124 170 Q HN 0.506 nan 8.270 nan 0.000 0.502 171 I N 2.721 123.423 120.570 0.220 0.000 2.325 171 I HA 0.149 4.325 4.170 0.012 0.000 0.291 171 I C 0.829 177.026 176.117 0.134 0.000 1.019 171 I CA 0.146 61.568 61.300 0.203 0.000 1.302 171 I CB 0.521 38.631 38.000 0.183 0.000 1.401 171 I HN 0.089 nan 8.210 nan 0.000 0.485 172 T N 1.499 116.128 114.554 0.125 0.000 2.910 172 T HA 0.261 4.618 4.350 0.012 0.000 0.279 172 T C 1.154 175.910 174.700 0.093 0.000 0.989 172 T CA -0.259 61.893 62.100 0.086 0.000 0.968 172 T CB 1.234 70.141 68.868 0.065 0.000 1.135 172 T HN 0.565 nan 8.240 nan 0.000 0.562 173 S N -0.104 115.636 115.700 0.066 0.000 2.603 173 S HA -0.005 4.472 4.470 0.012 0.000 0.229 173 S C 0.888 175.535 174.600 0.078 0.000 0.972 173 S CA -0.128 58.110 58.200 0.063 0.000 0.935 173 S CB -0.632 62.585 63.200 0.028 0.000 0.769 173 S HN 0.685 nan 8.310 nan 0.000 0.536 174 N N 0.920 119.680 118.700 0.100 0.000 2.251 174 N HA 0.358 5.105 4.740 0.012 0.000 0.217 174 N C -0.405 175.236 175.510 0.218 0.000 1.124 174 N CA 0.253 53.398 53.050 0.158 0.000 0.843 174 N CB 0.261 38.856 38.487 0.179 0.000 1.024 174 N HN 0.522 nan 8.380 nan 0.000 0.501 175 M N 0.159 119.874 119.600 0.193 0.000 2.619 175 M HA 0.507 4.994 4.480 0.012 0.000 0.297 175 M C -1.141 175.293 176.300 0.223 0.000 1.229 175 M CA -1.040 54.347 55.300 0.145 0.000 0.860 175 M CB 2.500 35.166 32.600 0.111 0.000 1.741 175 M HN -0.043 nan 8.290 nan 0.000 0.462 176 F N -1.401 118.605 119.950 0.094 0.000 2.662 176 F HA 0.862 5.396 4.527 0.011 0.000 0.312 176 F C -1.539 174.322 175.800 0.101 0.000 1.113 176 F CA -1.280 56.768 58.000 0.080 0.000 0.951 176 F CB 0.821 39.863 39.000 0.071 0.000 1.344 176 F HN 0.512 nan 8.300 nan 0.000 0.462 177 c N 1.927 120.669 118.600 0.237 0.000 2.365 177 c HA 0.984 5.560 4.570 0.012 0.000 0.349 177 c C 0.193 174.479 174.090 0.326 0.000 1.191 177 c CA 0.031 56.454 56.329 0.157 0.000 2.114 177 c CB 0.617 43.192 42.510 0.108 0.000 2.367 177 c HN 1.091 nan 8.230 nan 0.000 0.530 178 A N 1.527 124.527 122.820 0.301 0.000 2.539 178 A HA 0.996 5.323 4.320 0.012 0.000 0.296 178 A C -0.073 177.563 177.584 0.087 0.000 1.073 178 A CA 0.366 52.491 52.037 0.146 0.000 0.700 178 A CB 1.299 20.318 19.000 0.033 0.000 1.296 178 A HN 2.129 nan 8.150 nan 0.000 0.405 179 G N -0.612 108.112 108.800 -0.128 0.000 2.217 179 G HA2 0.326 4.293 3.960 0.012 0.000 0.173 179 G HA3 0.326 4.293 3.960 0.012 0.000 0.173 179 G C -1.600 172.970 174.900 -0.549 0.000 1.324 179 G CA -0.159 44.835 45.100 -0.177 0.000 1.225 179 G HN 1.348 nan 8.290 nan 0.000 0.494 180 Y N 0.459 120.789 120.300 0.049 0.000 2.361 180 Y HA 0.535 5.092 4.550 0.012 0.000 0.328 180 Y C 1.365 177.276 175.900 0.019 0.000 1.044 180 Y CA -0.871 57.248 58.100 0.031 0.000 1.085 180 Y CB 1.783 40.259 38.460 0.027 0.000 1.194 180 Y HN 0.430 nan 8.280 nan 0.000 0.438 181 L N 1.152 122.441 121.223 0.109 0.000 2.189 181 L HA -0.186 4.161 4.340 0.012 0.000 0.214 181 L C 1.569 178.478 176.870 0.064 0.000 1.097 181 L CA 1.637 56.512 54.840 0.058 0.000 0.764 181 L CB -0.080 41.995 42.059 0.028 0.000 0.900 181 L HN 0.749 nan 8.230 nan 0.000 0.436 182 E N -0.147 120.112 120.200 0.098 0.000 2.427 182 E HA 0.098 4.455 4.350 0.012 0.000 0.196 182 E C 1.133 177.767 176.600 0.056 0.000 1.028 182 E CA 0.372 56.809 56.400 0.063 0.000 0.864 182 E CB 0.159 29.892 29.700 0.054 0.000 0.813 182 E HN 0.517 nan 8.360 nan 0.000 0.514 183 G N -0.576 108.279 108.800 0.092 0.000 2.725 183 G HA2 -0.139 3.828 3.960 0.012 0.000 0.220 183 G HA3 -0.139 3.828 3.960 0.012 0.000 0.220 183 G C 0.658 175.584 174.900 0.042 0.000 1.357 183 G CA -0.457 44.688 45.100 0.075 0.000 0.866 183 G HN 0.558 nan 8.290 nan 0.000 0.548 184 G N -1.787 107.027 108.800 0.023 0.000 2.284 184 G HA2 -0.115 3.852 3.960 0.012 0.000 0.230 184 G HA3 -0.115 3.852 3.960 0.012 0.000 0.230 184 G C 0.229 175.120 174.900 -0.016 0.000 1.021 184 G CA 1.465 46.554 45.100 -0.018 0.000 0.619 184 G HN 1.451 nan 8.290 nan 0.000 0.510 185 K N 0.420 120.840 120.400 0.034 0.000 2.535 185 K HA 0.632 4.959 4.320 0.012 0.000 0.250 185 K C -1.744 174.969 176.600 0.187 0.000 0.948 185 K CA -0.787 55.550 56.287 0.083 0.000 0.796 185 K CB 2.450 34.961 32.500 0.017 0.000 1.216 185 K HN 0.136 nan 8.250 nan 0.000 0.432 186 D N 0.339 120.821 120.400 0.136 0.000 2.742 186 D HA 0.126 4.773 4.640 0.012 0.000 0.262 186 D C -1.112 175.254 176.300 0.110 0.000 1.240 186 D CA -0.312 53.772 54.000 0.139 0.000 0.752 186 D CB 1.829 42.690 40.800 0.101 0.000 1.290 186 D HN 0.446 nan 8.370 nan 0.000 0.420 187 S N -0.342 115.438 115.700 0.134 0.000 2.652 187 S HA 0.748 5.225 4.470 0.012 0.000 0.270 187 S C 0.117 174.755 174.600 0.063 0.000 1.243 187 S CA -0.484 57.781 58.200 0.108 0.000 0.999 187 S CB 1.590 64.898 63.200 0.179 0.000 0.973 187 S HN 0.631 nan 8.310 nan 0.000 0.544 188 c N 0.126 118.763 118.600 0.061 0.000 3.335 188 c HA 0.539 5.116 4.570 0.012 0.000 0.356 188 c C -1.084 173.067 174.090 0.100 0.000 1.570 188 c CA -0.533 55.830 56.329 0.055 0.000 1.271 188 c CB 1.167 43.688 42.510 0.018 0.000 1.873 188 c HN 1.008 nan 8.230 nan 0.000 0.439 189 Q N 0.784 120.655 119.800 0.118 0.000 2.436 189 Q HA 0.369 4.716 4.340 0.012 0.000 0.326 189 Q C 1.011 177.191 176.000 0.301 0.000 1.079 189 Q CA 2.156 58.082 55.803 0.206 0.000 1.049 189 Q CB -0.124 28.752 28.738 0.230 0.000 1.047 189 Q HN 1.474 nan 8.270 nan 0.000 0.386 190 G N 2.805 111.787 108.800 0.303 0.000 2.195 190 G HA2 -0.246 3.721 3.960 0.012 0.000 0.246 190 G HA3 -0.246 3.721 3.960 0.012 0.000 0.246 190 G C 0.462 175.506 174.900 0.240 0.000 0.984 190 G CA 0.161 45.452 45.100 0.318 0.000 0.633 190 G HN 0.631 nan 8.290 nan 0.000 0.525 191 D N 0.729 121.244 120.400 0.192 0.000 2.346 191 D HA 0.201 4.848 4.640 0.012 0.000 0.206 191 D C 1.419 177.801 176.300 0.137 0.000 1.001 191 D CA 0.628 54.715 54.000 0.145 0.000 0.871 191 D CB 0.123 40.992 40.800 0.114 0.000 0.943 191 D HN 0.328 nan 8.370 nan 0.000 0.518 192 S N -0.537 115.261 115.700 0.163 0.000 2.573 192 S HA 0.240 4.717 4.470 0.012 0.000 0.297 192 S C 1.546 176.182 174.600 0.060 0.000 1.280 192 S CA 1.033 59.331 58.200 0.163 0.000 1.061 192 S CB 0.658 64.034 63.200 0.293 0.000 0.812 192 S HN 0.499 nan 8.310 nan 0.000 0.500 193 G N 2.392 111.214 108.800 0.037 0.000 2.225 193 G HA2 -0.203 3.764 3.960 0.012 0.000 0.254 193 G HA3 -0.203 3.764 3.960 0.012 0.000 0.254 193 G C 0.442 175.376 174.900 0.057 0.000 0.988 193 G CA 0.057 45.158 45.100 0.001 0.000 0.625 193 G HN 1.146 nan 8.290 nan 0.000 0.527 194 G N 0.844 109.697 108.800 0.088 0.000 2.606 194 G HA2 0.571 4.538 3.960 0.012 0.000 0.252 194 G HA3 0.571 4.538 3.960 0.012 0.000 0.252 194 G C -1.881 173.091 174.900 0.120 0.000 1.206 194 G CA -0.220 44.939 45.100 0.098 0.000 0.861 194 G HN 0.335 nan 8.290 nan 0.000 0.561 195 P HA 0.300 nan 4.420 nan 0.000 0.279 195 P C -0.677 176.678 177.300 0.091 0.000 1.239 195 P CA -0.401 62.785 63.100 0.143 0.000 0.789 195 P CB 1.678 33.551 31.700 0.288 0.000 0.933 196 V N 3.946 123.891 119.914 0.051 0.000 2.349 196 V HA 0.248 4.375 4.120 0.012 0.000 0.284 196 V C 0.132 176.226 176.094 0.000 0.000 1.014 196 V CA -0.640 61.649 62.300 -0.018 0.000 0.826 196 V CB 1.764 33.517 31.823 -0.116 0.000 1.009 196 V HN 0.262 nan 8.190 nan 0.000 0.431 197 V N 4.037 123.948 119.914 -0.005 0.000 2.448 197 V HA 0.487 4.614 4.120 0.012 0.000 0.295 197 V C -0.295 175.781 176.094 -0.030 0.000 1.025 197 V CA -0.331 61.943 62.300 -0.044 0.000 0.859 197 V CB 1.812 33.581 31.823 -0.089 0.000 0.988 197 V HN 0.975 nan 8.190 nan 0.000 0.431 198 c N 2.722 121.292 118.600 -0.050 0.000 2.346 198 c HA 0.504 5.081 4.570 0.012 0.000 0.326 198 c C 0.803 174.864 174.090 -0.047 0.000 1.224 198 c CA -0.907 55.393 56.329 -0.049 0.000 1.408 198 c CB 0.390 42.853 42.510 -0.077 0.000 2.089 198 c HN 1.024 nan 8.230 nan 0.000 0.456 199 S N 1.536 117.219 115.700 -0.029 0.000 3.550 199 S HA -0.099 4.378 4.470 0.012 0.000 0.372 199 S C 1.276 175.857 174.600 -0.032 0.000 0.966 199 S CA 1.481 59.666 58.200 -0.025 0.000 1.229 199 S CB -1.524 61.658 63.200 -0.029 0.000 0.917 199 S HN 2.422 nan 8.310 nan 0.000 0.496 200 G N -0.557 108.222 108.800 -0.035 0.000 2.184 200 G HA2 -0.320 3.647 3.960 0.012 0.000 0.264 200 G HA3 -0.320 3.647 3.960 0.012 0.000 0.264 200 G C -0.148 174.697 174.900 -0.092 0.000 0.975 200 G CA 0.712 45.781 45.100 -0.052 0.000 0.642 200 G HN 0.632 nan 8.290 nan 0.000 0.536 201 K N -0.267 120.080 120.400 -0.089 0.000 2.259 201 K HA 0.588 4.915 4.320 0.012 0.000 0.252 201 K C -0.464 176.075 176.600 -0.102 0.000 0.936 201 K CA -1.279 54.954 56.287 -0.091 0.000 0.810 201 K CB 2.380 34.845 32.500 -0.058 0.000 1.143 201 K HN 0.205 nan 8.250 nan 0.000 0.427 202 L N 3.819 124.980 121.223 -0.103 0.000 2.536 202 L HA 0.021 4.368 4.340 0.012 0.000 0.282 202 L C 0.939 177.816 176.870 0.013 0.000 1.147 202 L CA 0.747 55.548 54.840 -0.065 0.000 0.936 202 L CB 0.096 42.120 42.059 -0.059 0.000 1.279 202 L HN 0.433 nan 8.230 nan 0.000 0.461 203 Q N 3.471 123.288 119.800 0.028 0.000 2.396 203 Q HA 0.374 4.721 4.340 0.012 0.000 0.209 203 Q C 0.563 176.723 176.000 0.266 0.000 0.906 203 Q CA 0.594 56.436 55.803 0.065 0.000 0.927 203 Q CB 1.060 29.757 28.738 -0.069 0.000 1.069 203 Q HN 0.750 nan 8.270 nan 0.000 0.523 204 G N 0.257 109.218 108.800 0.269 0.000 2.696 204 G HA2 0.651 4.618 3.960 0.012 0.000 0.295 204 G HA3 0.651 4.618 3.960 0.012 0.000 0.295 204 G C -1.359 173.660 174.900 0.198 0.000 1.398 204 G CA -0.528 44.781 45.100 0.348 0.000 0.920 204 G HN 0.016 nan 8.290 nan 0.000 0.492 205 I N 1.164 121.859 120.570 0.209 0.000 2.466 205 I HA 0.253 4.429 4.170 0.012 0.000 0.289 205 I C 0.074 176.347 176.117 0.260 0.000 1.026 205 I CA -1.096 60.314 61.300 0.183 0.000 1.078 205 I CB 2.367 40.437 38.000 0.117 0.000 1.249 205 I HN 0.155 nan 8.210 nan 0.000 0.429 206 V N 5.249 125.330 119.914 0.280 0.000 2.540 206 V HA -0.017 4.110 4.120 0.012 0.000 0.297 206 V C 0.805 176.957 176.094 0.098 0.000 1.024 206 V CA 0.754 63.188 62.300 0.223 0.000 1.105 206 V CB 0.859 32.812 31.823 0.217 0.000 0.938 206 V HN 0.977 nan 8.190 nan 0.000 0.482 207 S N 4.983 120.638 115.700 -0.075 0.000 3.393 207 S HA 0.358 4.835 4.470 0.012 0.000 0.209 207 S C 0.002 174.698 174.600 0.160 0.000 0.897 207 S CA 0.066 58.354 58.200 0.148 0.000 0.825 207 S CB 0.530 63.816 63.200 0.143 0.000 0.898 207 S HN 0.876 nan 8.310 nan 0.000 0.615 208 W N 0.081 121.214 121.300 -0.279 0.000 2.940 208 W HA 0.667 5.335 4.660 0.012 0.000 0.394 208 W C -0.390 175.937 176.519 -0.319 0.000 1.155 208 W CA -0.441 56.739 57.345 -0.274 0.000 1.165 208 W CB 0.314 29.605 29.460 -0.283 0.000 1.492 208 W HN 0.662 nan 8.180 nan 0.000 0.593 209 G N -0.099 108.668 108.800 -0.055 0.000 2.356 209 G HA2 0.377 4.344 3.960 0.012 0.000 0.294 209 G HA3 0.377 4.344 3.960 0.012 0.000 0.294 209 G C -1.986 173.005 174.900 0.151 0.000 1.423 209 G CA -0.436 44.530 45.100 -0.223 0.000 0.806 209 G HN 0.688 nan 8.290 nan 0.000 0.527 210 S N 0.325 116.192 115.700 0.278 0.000 2.415 210 S HA 0.580 5.057 4.470 0.012 0.000 0.313 210 S C 1.117 175.816 174.600 0.166 0.000 1.067 210 S CA 1.361 59.731 58.200 0.284 0.000 1.099 210 S CB -0.432 63.008 63.200 0.400 0.000 0.991 210 S HN 2.537 nan 8.310 nan 0.000 0.491 211 G N 3.827 112.698 108.800 0.118 0.000 2.598 211 G HA2 -0.237 3.730 3.960 0.012 0.000 0.269 211 G HA3 -0.237 3.730 3.960 0.012 0.000 0.269 211 G C -0.231 174.710 174.900 0.068 0.000 1.289 211 G CA -0.019 45.129 45.100 0.080 0.000 0.926 211 G HN 1.168 nan 8.290 nan 0.000 0.567 212 c N -0.757 117.874 118.600 0.052 0.000 2.626 212 c HA 0.854 5.431 4.570 0.012 0.000 0.310 212 c C 1.262 175.379 174.090 0.044 0.000 1.191 212 c CA 0.802 57.158 56.329 0.044 0.000 1.517 212 c CB 0.621 43.150 42.510 0.032 0.000 2.102 212 c HN 2.708 nan 8.230 nan 0.000 0.479 213 A N 1.387 124.240 122.820 0.056 0.000 2.945 213 A HA -0.190 4.137 4.320 0.012 0.000 0.263 213 A C 0.469 178.080 177.584 0.046 0.000 1.293 213 A CA 1.210 53.281 52.037 0.057 0.000 0.944 213 A CB -1.831 17.192 19.000 0.040 0.000 1.093 213 A HN 0.892 nan 8.150 nan 0.000 0.786 214 Q N 0.107 119.934 119.800 0.044 0.000 2.417 214 Q HA 0.329 4.676 4.340 0.012 0.000 0.241 214 Q C 0.180 176.196 176.000 0.026 0.000 1.008 214 Q CA -0.144 55.678 55.803 0.032 0.000 0.901 214 Q CB 0.481 29.238 28.738 0.031 0.000 1.259 214 Q HN 0.596 nan 8.270 nan 0.000 0.489 215 K N 1.816 122.225 120.400 0.014 0.000 2.484 215 K HA -0.094 4.233 4.320 0.012 0.000 0.280 215 K C 0.400 176.989 176.600 -0.018 0.000 1.013 215 K CA 0.185 56.476 56.287 0.007 0.000 1.029 215 K CB 0.071 32.573 32.500 0.002 0.000 0.902 215 K HN 0.594 nan 8.250 nan 0.000 0.481 216 N N 1.680 120.366 118.700 -0.024 0.000 2.713 216 N HA -0.208 4.539 4.740 0.012 0.000 0.251 216 N C -1.358 174.058 175.510 -0.156 0.000 1.117 216 N CA 1.299 54.304 53.050 -0.074 0.000 0.770 216 N CB -0.532 37.909 38.487 -0.077 0.000 1.137 216 N HN 0.535 nan 8.380 nan 0.000 0.566 217 K N -0.032 120.310 120.400 -0.098 0.000 2.762 217 K HA 0.279 4.606 4.320 0.012 0.000 0.180 217 K C -2.569 174.054 176.600 0.037 0.000 1.067 217 K CA -1.343 54.878 56.287 -0.109 0.000 0.973 217 K CB 1.717 34.215 32.500 -0.004 0.000 1.290 217 K HN 0.180 nan 8.250 nan 0.000 0.604 218 P HA 0.049 nan 4.420 nan 0.000 0.274 218 P C 0.273 177.607 177.300 0.057 0.000 1.246 218 P CA -0.152 62.993 63.100 0.075 0.000 0.795 218 P CB 0.828 32.564 31.700 0.060 0.000 1.006 219 G N 0.037 108.829 108.800 -0.013 0.000 2.527 219 G HA2 0.422 4.389 3.960 0.012 0.000 0.248 219 G HA3 0.422 4.389 3.960 0.012 0.000 0.248 219 G C -0.617 173.915 174.900 -0.613 0.000 1.231 219 G CA -0.345 44.567 45.100 -0.312 0.000 0.838 219 G HN 0.359 nan 8.290 nan 0.000 0.570 220 V N 1.227 120.454 119.914 -1.146 0.000 2.628 220 V HA 0.561 4.688 4.120 0.012 0.000 0.306 220 V C -1.031 174.275 176.094 -1.314 0.000 1.045 220 V CA -0.626 60.966 62.300 -1.179 0.000 0.905 220 V CB 1.414 32.177 31.823 -1.767 0.000 0.997 220 V HN 0.658 nan 8.190 nan 0.000 0.436 221 Y N 0.141 120.045 120.300 -0.661 0.000 2.492 221 Y HA 0.456 5.013 4.550 0.011 0.000 0.346 221 Y C 0.594 176.232 175.900 -0.436 0.000 0.997 221 Y CA -0.858 56.874 58.100 -0.614 0.000 1.025 221 Y CB 2.006 39.865 38.460 -1.002 0.000 1.263 221 Y HN 0.538 nan 8.280 nan 0.000 0.454 222 T N 2.908 117.462 114.554 0.000 0.000 2.853 222 T HA 0.039 4.396 4.350 0.012 0.000 0.298 222 T C 0.170 175.038 174.700 0.280 0.000 0.978 222 T CA -0.386 61.786 62.100 0.120 0.000 1.152 222 T CB 0.128 69.051 68.868 0.091 0.000 0.914 222 T HN 0.365 nan 8.240 nan 0.000 0.539 223 K N 4.298 124.943 120.400 0.408 0.000 2.110 223 K HA 0.149 4.476 4.320 0.012 0.000 0.260 223 K C 1.104 177.979 176.600 0.459 0.000 1.126 223 K CA -0.298 56.309 56.287 0.533 0.000 1.005 223 K CB -0.175 32.580 32.500 0.425 0.000 1.336 223 K HN 0.411 nan 8.250 nan 0.000 0.369 224 V N 2.675 122.838 119.914 0.416 0.000 2.380 224 V HA -0.367 3.760 4.120 0.012 0.000 0.251 224 V C 2.393 178.665 176.094 0.298 0.000 1.063 224 V CA 1.981 64.514 62.300 0.387 0.000 1.055 224 V CB -1.083 30.890 31.823 0.249 0.000 0.657 224 V HN 0.965 nan 8.190 nan 0.000 0.455 225 c N 0.453 119.152 118.600 0.165 0.000 2.409 225 c HA -0.099 4.478 4.570 0.012 0.000 0.288 225 c C 2.266 176.369 174.090 0.021 0.000 1.395 225 c CA 0.642 57.013 56.329 0.071 0.000 1.792 225 c CB -1.798 40.719 42.510 0.011 0.000 1.847 225 c HN 0.576 nan 8.230 nan 0.000 0.534 226 N N 0.074 118.750 118.700 -0.040 0.000 2.512 226 N HA 0.017 4.764 4.740 0.012 0.000 0.183 226 N C 0.709 175.977 175.510 -0.403 0.000 1.073 226 N CA 1.111 53.976 53.050 -0.308 0.000 0.911 226 N CB -0.347 37.792 38.487 -0.579 0.000 0.964 226 N HN 0.778 nan 8.380 nan 0.000 0.447 227 Y N -1.346 119.040 120.300 0.145 0.000 2.500 227 Y HA 0.268 4.825 4.550 0.010 0.000 0.246 227 Y C 1.744 177.798 175.900 0.257 0.000 1.146 227 Y CA -0.278 57.973 58.100 0.251 0.000 1.230 227 Y CB 0.253 38.889 38.460 0.294 0.000 1.214 227 Y HN -0.209 nan 8.280 nan 0.000 0.526 228 V N -0.730 119.326 119.914 0.237 0.000 2.343 228 V HA -0.295 3.832 4.120 0.012 0.000 0.247 228 V C 2.431 178.588 176.094 0.105 0.000 1.051 228 V CA 2.368 64.755 62.300 0.144 0.000 1.036 228 V CB -0.642 31.227 31.823 0.077 0.000 0.654 228 V HN 0.464 nan 8.190 nan 0.000 0.451 229 S N -1.294 114.473 115.700 0.113 0.000 2.368 229 S HA -0.258 4.219 4.470 0.012 0.000 0.224 229 S C 1.681 176.348 174.600 0.112 0.000 1.029 229 S CA 1.789 60.038 58.200 0.082 0.000 0.988 229 S CB -0.471 62.774 63.200 0.075 0.000 0.838 229 S HN 0.742 nan 8.310 nan 0.000 0.462 230 W N 1.879 123.214 121.300 0.058 0.000 2.358 230 W HA -0.007 4.653 4.660 0.000 0.000 0.303 230 W C 1.672 178.187 176.519 -0.005 0.000 1.208 230 W CA 1.354 58.733 57.345 0.057 0.000 1.274 230 W CB -0.525 29.042 29.460 0.178 0.000 1.138 230 W HN 0.293 nan 8.180 nan 0.000 0.515 231 I N 1.224 121.716 120.570 -0.129 0.000 2.151 231 I HA -0.421 3.756 4.170 0.012 0.000 0.243 231 I C 2.560 178.397 176.117 -0.467 0.000 1.080 231 I CA 1.610 62.660 61.300 -0.417 0.000 1.339 231 I CB -0.659 37.287 38.000 -0.090 0.000 1.039 231 I HN -0.073 nan 8.210 nan 0.000 0.409 232 K N 0.398 120.636 120.400 -0.270 0.000 2.002 232 K HA -0.184 4.143 4.320 0.012 0.000 0.209 232 K C 2.123 178.540 176.600 -0.304 0.000 1.048 232 K CA 1.325 57.462 56.287 -0.250 0.000 0.930 232 K CB -0.532 31.887 32.500 -0.135 0.000 0.714 232 K HN 0.371 nan 8.250 nan 0.000 0.438 233 Q N 0.308 119.939 119.800 -0.281 0.000 2.050 233 Q HA -0.090 4.257 4.340 0.012 0.000 0.202 233 Q C 2.227 178.013 176.000 -0.355 0.000 0.980 233 Q CA 1.667 57.319 55.803 -0.251 0.000 0.840 233 Q CB -1.035 27.601 28.738 -0.171 0.000 0.898 233 Q HN 0.355 nan 8.270 nan 0.000 0.424 234 T N 1.991 116.190 114.554 -0.591 0.000 2.684 234 T HA -0.099 4.258 4.350 0.012 0.000 0.267 234 T C 2.079 176.395 174.700 -0.640 0.000 1.036 234 T CA 1.202 62.911 62.100 -0.652 0.000 1.148 234 T CB -0.294 67.941 68.868 -1.054 0.000 0.863 234 T HN 0.201 nan 8.240 nan 0.000 0.436 235 I N 1.332 121.398 120.570 -0.841 0.000 2.286 235 I HA -0.156 4.020 4.170 0.012 0.000 0.248 235 I C 2.742 178.638 176.117 -0.368 0.000 1.115 235 I CA 1.132 61.864 61.300 -0.947 0.000 1.392 235 I CB -0.379 37.013 38.000 -1.014 0.000 1.065 235 I HN 0.201 nan 8.210 nan 0.000 0.418 236 A N -0.395 122.260 122.820 -0.275 0.000 2.208 236 A HA -0.001 4.326 4.320 0.012 0.000 0.209 236 A C 2.036 179.571 177.584 -0.081 0.000 1.161 236 A CA 1.002 52.958 52.037 -0.134 0.000 0.782 236 A CB -0.221 18.708 19.000 -0.119 0.000 0.816 236 A HN 0.393 nan 8.150 nan 0.000 0.477 237 S N -0.004 115.637 115.700 -0.098 0.000 2.559 237 S HA 0.227 4.704 4.470 0.012 0.000 0.226 237 S C 0.370 174.978 174.600 0.014 0.000 1.000 237 S CA -0.595 57.579 58.200 -0.043 0.000 0.948 237 S CB 0.087 63.250 63.200 -0.062 0.000 0.870 237 S HN 0.552 nan 8.310 nan 0.000 0.497 238 N N 0.000 118.741 118.700 0.068 0.000 1.763 238 N HA 0.000 4.747 4.740 0.012 0.000 0.220 238 N CA 0.000 53.167 53.050 0.195 0.000 0.885 238 N CB 0.000 38.673 38.487 0.310 0.000 1.341 238 N HN 0.000 nan 8.380 nan 0.000 0.667