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 3g7b_1_A DATA FIRST_RESID 24 DATA SEQUENCE GLEAVRKRPG MYIGSTSERG LHHLVWEIVD NSIDEALAGY ANQIEVVIEK DATA SEQUENCE DNWIKVTDNG RGIPVDIQEK MGRPAVEVIL TXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXSSVVNA LSQDLEVYVH RNETIYHQAY KKGVPQFDLK EVGTTDKTGT DATA SEQUENCE VIRFKADGEI FTETTVYNYE TLQQRIRELA FLNKGIQITL RDERDEENVR DATA SEQUENCE EDSYHYE 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 24 G C 0.000 174.861 174.900 -0.064 0.000 0.946 24 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 25 L N 1.867 123.040 121.223 -0.084 0.000 2.298 25 L HA 0.441 4.779 4.340 -0.003 0.000 0.209 25 L C 2.832 179.621 176.870 -0.136 0.000 1.084 25 L CA 2.501 57.259 54.840 -0.136 0.000 0.816 25 L CB -0.319 41.672 42.059 -0.115 0.000 0.967 25 L HN 0.349 nan 8.230 nan 0.000 0.460 26 E N -0.143 120.008 120.200 -0.083 0.000 2.265 26 E HA -0.135 4.214 4.350 -0.003 0.000 0.196 26 E C 2.159 178.722 176.600 -0.063 0.000 0.996 26 E CA 1.171 57.531 56.400 -0.065 0.000 0.832 26 E CB -0.973 28.705 29.700 -0.038 0.000 0.756 26 E HN 0.637 nan 8.360 nan 0.000 0.491 27 A N 0.267 123.053 122.820 -0.057 0.000 1.972 27 A HA 0.042 4.360 4.320 -0.003 0.000 0.219 27 A C 2.660 180.217 177.584 -0.045 0.000 1.169 27 A CA 1.662 53.702 52.037 0.004 0.000 0.635 27 A CB -0.299 18.748 19.000 0.078 0.000 0.810 27 A HN 0.454 nan 8.150 nan 0.000 0.446 28 V N -0.301 119.419 119.914 -0.324 0.000 2.346 28 V HA -0.175 3.943 4.120 -0.003 0.000 0.244 28 V C 2.486 178.462 176.094 -0.196 0.000 1.037 28 V CA 1.919 63.893 62.300 -0.544 0.000 1.029 28 V CB -0.713 30.724 31.823 -0.642 0.000 0.663 28 V HN 0.513 nan 8.190 nan 0.000 0.454 29 R N -0.012 120.399 120.500 -0.147 0.000 2.237 29 R HA -0.070 4.268 4.340 -0.003 0.000 0.219 29 R C 2.135 178.393 176.300 -0.069 0.000 1.080 29 R CA 0.930 56.970 56.100 -0.100 0.000 0.995 29 R CB -0.112 30.139 30.300 -0.083 0.000 0.875 29 R HN 0.509 nan 8.270 nan 0.000 0.462 30 K N -0.200 120.175 120.400 -0.041 0.000 2.276 30 K HA 0.090 4.409 4.320 -0.003 0.000 0.198 30 K C 0.728 177.331 176.600 0.005 0.000 1.052 30 K CA 0.531 56.806 56.287 -0.019 0.000 0.984 30 K CB 0.520 33.016 32.500 -0.007 0.000 0.836 30 K HN -0.055 nan 8.250 nan 0.000 0.490 31 R N 0.997 121.532 120.500 0.058 0.000 3.026 31 R HA 0.143 4.482 4.340 -0.003 0.000 0.317 31 R C -2.192 174.213 176.300 0.176 0.000 1.278 31 R CA -1.173 54.985 56.100 0.097 0.000 1.407 31 R CB 0.753 31.126 30.300 0.122 0.000 1.368 31 R HN 0.041 nan 8.270 nan 0.000 0.612 32 P HA -0.172 nan 4.420 nan 0.000 0.215 32 P C 1.375 178.743 177.300 0.114 0.000 1.153 32 P CA 1.514 64.662 63.100 0.081 0.000 0.853 32 P CB 0.244 31.892 31.700 -0.088 0.000 0.788 33 G N -0.292 108.526 108.800 0.029 0.000 2.470 33 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.220 33 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.220 33 G C 1.469 176.361 174.900 -0.014 0.000 1.121 33 G CA 0.498 45.599 45.100 0.001 0.000 0.766 33 G HN 0.125 nan 8.290 nan 0.000 0.553 34 M N -0.653 118.935 119.600 -0.021 0.000 2.557 34 M HA 0.145 4.624 4.480 -0.003 0.000 0.259 34 M C 1.421 177.520 176.300 -0.335 0.000 1.086 34 M CA 0.744 55.931 55.300 -0.189 0.000 1.096 34 M CB -0.533 31.903 32.600 -0.273 0.000 1.424 34 M HN 0.433 nan 8.290 nan 0.000 0.488 35 Y N -1.877 118.402 120.300 -0.034 0.000 2.638 35 Y HA 0.233 4.782 4.550 -0.003 0.000 0.275 35 Y C 2.074 177.952 175.900 -0.037 0.000 1.122 35 Y CA 0.159 58.246 58.100 -0.021 0.000 1.266 35 Y CB 0.467 38.922 38.460 -0.009 0.000 1.317 35 Y HN 0.017 nan 8.280 nan 0.000 0.501 36 I N -1.043 119.589 120.570 0.105 0.000 3.616 36 I HA 0.369 4.537 4.170 -0.003 0.000 0.296 36 I C 0.268 176.273 176.117 -0.188 0.000 1.226 36 I CA 0.813 62.092 61.300 -0.036 0.000 1.394 36 I CB 0.701 38.766 38.000 0.108 0.000 1.171 36 I HN 0.248 nan 8.210 nan 0.000 0.442 37 G N 2.648 111.404 108.800 -0.073 0.000 2.897 37 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.436 37 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.436 37 G C 0.039 174.932 174.900 -0.012 0.000 1.079 37 G CA 0.201 45.262 45.100 -0.066 0.000 1.090 37 G HN 1.313 nan 8.290 nan 0.000 0.480 38 S N -0.607 115.089 115.700 -0.006 0.000 3.465 38 S HA 0.156 4.624 4.470 -0.003 0.000 0.849 38 S C 0.950 175.564 174.600 0.023 0.000 1.200 38 S CA 1.222 59.427 58.200 0.009 0.000 0.947 38 S CB -1.047 62.173 63.200 0.032 0.000 0.609 38 S HN 2.587 nan 8.310 nan 0.000 0.300 39 T N -1.302 113.241 114.554 -0.019 0.000 3.186 39 T HA 0.526 4.875 4.350 -0.003 0.000 0.257 39 T C 0.985 175.770 174.700 0.141 0.000 1.029 39 T CA 0.448 62.495 62.100 -0.088 0.000 0.916 39 T CB -0.539 68.142 68.868 -0.311 0.000 1.041 39 T HN 1.609 nan 8.240 nan 0.000 0.562 40 S N 0.725 116.520 115.700 0.158 0.000 2.552 40 S HA 0.315 4.784 4.470 -0.003 0.000 0.271 40 S C 1.292 176.027 174.600 0.225 0.000 1.168 40 S CA -0.445 57.854 58.200 0.165 0.000 1.026 40 S CB 0.776 64.037 63.200 0.101 0.000 1.120 40 S HN 0.337 nan 8.310 nan 0.000 0.514 41 E N 0.455 120.757 120.200 0.169 0.000 2.077 41 E HA -0.217 4.132 4.350 -0.003 0.000 0.193 41 E C 2.292 179.073 176.600 0.303 0.000 0.989 41 E CA 1.179 57.701 56.400 0.203 0.000 0.800 41 E CB -0.196 29.596 29.700 0.155 0.000 0.746 41 E HN 0.656 nan 8.360 nan 0.000 0.452 42 R N 0.050 120.678 120.500 0.213 0.000 2.105 42 R HA -0.090 4.248 4.340 -0.003 0.000 0.239 42 R C 2.218 178.700 176.300 0.304 0.000 1.135 42 R CA 1.911 58.150 56.100 0.231 0.000 0.967 42 R CB -0.848 29.544 30.300 0.152 0.000 0.861 42 R HN 0.224 nan 8.270 nan 0.000 0.442 43 G N 0.908 109.876 108.800 0.280 0.000 2.418 43 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 43 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 43 G C 1.319 176.423 174.900 0.341 0.000 1.158 43 G CA 0.759 46.070 45.100 0.351 0.000 0.771 43 G HN 0.340 nan 8.290 nan 0.000 0.545 44 L N 0.132 121.442 121.223 0.145 0.000 2.042 44 L HA -0.061 4.278 4.340 -0.003 0.000 0.210 44 L C 2.536 179.348 176.870 -0.097 0.000 1.076 44 L CA 2.063 56.689 54.840 -0.357 0.000 0.749 44 L CB -0.533 41.246 42.059 -0.467 0.000 0.893 44 L HN 0.329 nan 8.230 nan 0.000 0.432 45 H N -2.945 116.169 119.070 0.073 0.000 2.529 45 H HA -0.056 4.498 4.556 -0.003 0.000 0.277 45 H C 1.891 177.191 175.328 -0.047 0.000 0.999 45 H CA 1.165 57.241 56.048 0.048 0.000 1.256 45 H CB -0.120 29.746 29.762 0.173 0.000 1.402 45 H HN 0.529 nan 8.280 nan 0.000 0.566 46 H N 0.425 119.615 119.070 0.201 0.000 2.387 46 H HA -0.066 4.488 4.556 -0.003 0.000 0.299 46 H C 1.850 177.228 175.328 0.083 0.000 1.090 46 H CA 1.177 57.373 56.048 0.247 0.000 1.332 46 H CB -0.154 29.750 29.762 0.238 0.000 1.386 46 H HN 0.235 nan 8.280 nan 0.000 0.516 47 L N -0.613 120.652 121.223 0.070 0.000 2.013 47 L HA -0.227 4.111 4.340 -0.003 0.000 0.212 47 L C 2.449 179.224 176.870 -0.157 0.000 1.073 47 L CA 1.416 56.209 54.840 -0.079 0.000 0.753 47 L CB -0.680 41.351 42.059 -0.048 0.000 0.890 47 L HN 0.227 nan 8.230 nan 0.000 0.432 48 V N -1.173 118.621 119.914 -0.200 0.000 2.332 48 V HA -0.292 3.827 4.120 -0.003 0.000 0.248 48 V C 2.103 177.987 176.094 -0.349 0.000 1.055 48 V CA 2.109 64.195 62.300 -0.356 0.000 1.038 48 V CB -0.752 30.567 31.823 -0.839 0.000 0.651 48 V HN 0.515 nan 8.190 nan 0.000 0.450 49 W N -0.327 120.947 121.300 -0.042 0.000 2.425 49 W HA -0.057 4.601 4.660 -0.003 0.000 0.277 49 W C 2.521 178.950 176.519 -0.151 0.000 1.231 49 W CA 0.255 57.541 57.345 -0.098 0.000 1.248 49 W CB -0.132 29.251 29.460 -0.127 0.000 1.117 49 W HN 0.172 nan 8.180 nan 0.000 0.568 50 E N 0.426 120.592 120.200 -0.058 0.000 2.047 50 E HA -0.173 4.176 4.350 -0.003 0.000 0.191 50 E C 2.119 178.699 176.600 -0.033 0.000 0.987 50 E CA 1.081 57.433 56.400 -0.080 0.000 0.799 50 E CB -0.427 29.198 29.700 -0.124 0.000 0.752 50 E HN 0.240 nan 8.360 nan 0.000 0.449 51 I N 0.792 121.330 120.570 -0.053 0.000 2.202 51 I HA -0.184 3.984 4.170 -0.003 0.000 0.242 51 I C 2.568 178.711 176.117 0.044 0.000 1.091 51 I CA 0.734 62.026 61.300 -0.014 0.000 1.368 51 I CB -1.310 36.694 38.000 0.007 0.000 1.058 51 I HN -0.076 nan 8.210 nan 0.000 0.410 52 V N 1.284 121.245 119.914 0.079 0.000 2.332 52 V HA -0.286 3.833 4.120 -0.003 0.000 0.248 52 V C 2.231 178.398 176.094 0.122 0.000 1.055 52 V CA 1.960 64.338 62.300 0.130 0.000 1.038 52 V CB -0.724 31.247 31.823 0.246 0.000 0.651 52 V HN 0.310 nan 8.190 nan 0.000 0.450 53 D N 0.216 120.689 120.400 0.122 0.000 2.158 53 D HA -0.162 4.477 4.640 -0.003 0.000 0.197 53 D C 2.055 178.389 176.300 0.058 0.000 0.995 53 D CA 1.266 55.314 54.000 0.080 0.000 0.846 53 D CB -0.408 40.428 40.800 0.060 0.000 0.941 53 D HN 0.388 nan 8.370 nan 0.000 0.456 54 N N -0.077 118.653 118.700 0.049 0.000 2.120 54 N HA -0.071 4.667 4.740 -0.003 0.000 0.188 54 N C 1.837 177.377 175.510 0.051 0.000 1.024 54 N CA 0.703 53.778 53.050 0.041 0.000 0.852 54 N CB -0.423 38.079 38.487 0.026 0.000 1.003 54 N HN -0.007 nan 8.380 nan 0.000 0.424 55 S N 0.785 116.521 115.700 0.060 0.000 2.382 55 S HA -0.003 4.466 4.470 -0.003 0.000 0.228 55 S C 1.863 176.503 174.600 0.066 0.000 1.027 55 S CA 0.484 58.722 58.200 0.064 0.000 0.991 55 S CB -0.074 63.167 63.200 0.068 0.000 0.823 55 S HN 0.227 nan 8.310 nan 0.000 0.469 56 I N 2.169 122.778 120.570 0.066 0.000 2.286 56 I HA -0.143 4.025 4.170 -0.003 0.000 0.248 56 I C 1.866 178.014 176.117 0.052 0.000 1.115 56 I CA 1.289 62.624 61.300 0.058 0.000 1.392 56 I CB -1.327 36.706 38.000 0.054 0.000 1.065 56 I HN 0.211 nan 8.210 nan 0.000 0.418 57 D N 0.657 121.088 120.400 0.052 0.000 2.117 57 D HA -0.189 4.449 4.640 -0.003 0.000 0.197 57 D C 2.104 178.448 176.300 0.073 0.000 0.987 57 D CA 0.980 55.011 54.000 0.053 0.000 0.829 57 D CB -0.071 40.758 40.800 0.048 0.000 0.961 57 D HN 0.207 nan 8.370 nan 0.000 0.460 58 E N 0.626 120.877 120.200 0.084 0.000 2.118 58 E HA -0.112 4.237 4.350 -0.003 0.000 0.195 58 E C 1.980 178.658 176.600 0.131 0.000 0.992 58 E CA 0.883 57.358 56.400 0.125 0.000 0.804 58 E CB -0.265 29.500 29.700 0.107 0.000 0.741 58 E HN 0.214 nan 8.360 nan 0.000 0.458 59 A N 0.652 123.522 122.820 0.082 0.000 1.873 59 A HA -0.128 4.191 4.320 -0.003 0.000 0.215 59 A C 2.418 180.017 177.584 0.024 0.000 1.186 59 A CA 1.213 53.282 52.037 0.053 0.000 0.616 59 A CB -0.776 18.252 19.000 0.046 0.000 0.823 59 A HN 0.263 nan 8.150 nan 0.000 0.442 60 L N -0.721 120.520 121.223 0.029 0.000 2.191 60 L HA -0.168 4.170 4.340 -0.003 0.000 0.212 60 L C 2.750 179.620 176.870 -0.000 0.000 1.103 60 L CA 0.863 55.709 54.840 0.010 0.000 0.769 60 L CB -0.316 41.754 42.059 0.017 0.000 0.908 60 L HN 0.441 nan 8.230 nan 0.000 0.438 61 A N -0.691 122.150 122.820 0.035 0.000 2.208 61 A HA 0.292 4.610 4.320 -0.003 0.000 0.209 61 A C 1.701 179.176 177.584 -0.182 0.000 1.161 61 A CA 0.786 52.849 52.037 0.044 0.000 0.782 61 A CB -0.284 18.846 19.000 0.217 0.000 0.816 61 A HN 0.504 nan 8.150 nan 0.000 0.477 62 G N -2.794 105.879 108.800 -0.212 0.000 2.134 62 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.209 62 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.209 62 G C 0.375 174.956 174.900 -0.532 0.000 0.993 62 G CA 0.507 45.374 45.100 -0.388 0.000 0.669 62 G HN 0.524 nan 8.290 nan 0.000 0.519 63 Y N -0.096 120.215 120.300 0.019 0.000 2.607 63 Y HA 0.640 5.188 4.550 -0.003 0.000 0.276 63 Y C 1.894 177.805 175.900 0.018 0.000 1.117 63 Y CA 0.510 58.621 58.100 0.019 0.000 1.273 63 Y CB 0.407 38.880 38.460 0.021 0.000 1.282 63 Y HN 0.534 nan 8.280 nan 0.000 0.514 64 A N 1.405 124.315 122.820 0.149 0.000 2.306 64 A HA 0.383 4.702 4.320 -0.003 0.000 0.314 64 A C 0.335 177.948 177.584 0.048 0.000 1.164 64 A CA -0.208 51.883 52.037 0.089 0.000 0.822 64 A CB -0.006 19.044 19.000 0.084 0.000 1.130 64 A HN 0.611 nan 8.150 nan 0.000 0.496 65 N N 0.485 119.201 118.700 0.027 0.000 2.118 65 N HA 0.078 4.816 4.740 -0.003 0.000 0.226 65 N C -0.763 174.727 175.510 -0.034 0.000 1.305 65 N CA -0.206 52.848 53.050 0.007 0.000 0.890 65 N CB 0.642 39.135 38.487 0.009 0.000 1.118 65 N HN 0.654 nan 8.380 nan 0.000 0.511 66 Q N 1.471 121.256 119.800 -0.025 0.000 2.292 66 Q HA 0.502 4.840 4.340 -0.003 0.000 0.270 66 Q C -1.357 174.637 176.000 -0.011 0.000 1.024 66 Q CA -0.354 55.422 55.803 -0.045 0.000 0.768 66 Q CB 2.910 31.615 28.738 -0.054 0.000 1.250 66 Q HN 0.233 nan 8.270 nan 0.000 0.447 67 I N 1.491 122.062 120.570 0.001 0.000 2.465 67 I HA 0.378 4.547 4.170 -0.003 0.000 0.291 67 I C -0.429 175.703 176.117 0.025 0.000 1.014 67 I CA -0.555 60.760 61.300 0.025 0.000 1.093 67 I CB 2.167 40.198 38.000 0.052 0.000 1.267 67 I HN 0.535 nan 8.210 nan 0.000 0.431 68 E N 5.628 125.840 120.200 0.020 0.000 2.248 68 E HA 0.623 4.971 4.350 -0.003 0.000 0.267 68 E C -1.845 174.763 176.600 0.013 0.000 0.877 68 E CA -0.633 55.777 56.400 0.016 0.000 0.759 68 E CB 2.562 32.260 29.700 -0.003 0.000 1.182 68 E HN 0.335 nan 8.360 nan 0.000 0.418 69 V N 4.377 124.296 119.914 0.009 0.000 2.487 69 V HA 0.398 4.516 4.120 -0.003 0.000 0.298 69 V C -0.603 175.467 176.094 -0.040 0.000 1.028 69 V CA -0.746 61.536 62.300 -0.030 0.000 0.860 69 V CB 1.711 33.504 31.823 -0.050 0.000 0.991 69 V HN 0.489 nan 8.190 nan 0.000 0.427 70 V N 6.014 125.889 119.914 -0.065 0.000 2.487 70 V HA 0.511 4.629 4.120 -0.003 0.000 0.298 70 V C -0.214 175.820 176.094 -0.100 0.000 1.028 70 V CA -0.537 61.733 62.300 -0.050 0.000 0.860 70 V CB 2.077 33.880 31.823 -0.032 0.000 0.991 70 V HN 0.705 nan 8.190 nan 0.000 0.427 71 I N 4.600 125.129 120.570 -0.068 0.000 2.312 71 I HA 0.347 4.515 4.170 -0.003 0.000 0.291 71 I C 0.538 176.653 176.117 -0.003 0.000 1.031 71 I CA -0.072 61.180 61.300 -0.080 0.000 1.293 71 I CB 0.486 38.478 38.000 -0.014 0.000 1.403 71 I HN 0.654 nan 8.210 nan 0.000 0.484 72 E N 4.589 124.798 120.200 0.014 0.000 2.239 72 E HA 0.424 4.772 4.350 -0.003 0.000 0.261 72 E C 0.184 176.834 176.600 0.084 0.000 1.016 72 E CA -0.970 55.452 56.400 0.037 0.000 0.882 72 E CB 0.615 30.326 29.700 0.019 0.000 1.190 72 E HN 0.535 nan 8.360 nan 0.000 0.415 73 K N 1.088 121.521 120.400 0.056 0.000 2.559 73 K HA -0.094 4.225 4.320 -0.003 0.000 0.279 73 K C 0.261 176.968 176.600 0.178 0.000 0.967 73 K CA 0.763 57.098 56.287 0.079 0.000 1.000 73 K CB -0.532 31.990 32.500 0.036 0.000 0.890 73 K HN 0.701 nan 8.250 nan 0.000 0.501 74 D N -0.083 120.419 120.400 0.171 0.000 3.077 74 D HA -0.194 4.445 4.640 -0.003 0.000 0.212 74 D C 0.036 176.446 176.300 0.183 0.000 1.125 74 D CA 1.590 55.719 54.000 0.216 0.000 0.970 74 D CB -1.715 39.323 40.800 0.397 0.000 1.110 74 D HN 0.951 nan 8.370 nan 0.000 0.419 75 N N -1.788 117.014 118.700 0.171 0.000 2.708 75 N HA -0.249 4.489 4.740 -0.003 0.000 0.249 75 N C -0.506 175.099 175.510 0.158 0.000 1.097 75 N CA 1.153 54.313 53.050 0.183 0.000 0.710 75 N CB -1.212 37.336 38.487 0.102 0.000 1.032 75 N HN 0.487 nan 8.380 nan 0.000 0.551 76 W N 0.404 121.675 121.300 -0.049 0.000 2.148 76 W HA 0.313 4.971 4.660 -0.003 0.000 0.347 76 W C 0.990 177.319 176.519 -0.317 0.000 1.288 76 W CA 0.089 57.338 57.345 -0.160 0.000 1.252 76 W CB 0.378 29.777 29.460 -0.101 0.000 1.156 76 W HN -0.019 nan 8.180 nan 0.000 0.580 77 I N 2.554 122.914 120.570 -0.351 0.000 2.509 77 I HA 0.263 4.431 4.170 -0.003 0.000 0.293 77 I C -0.350 175.607 176.117 -0.265 0.000 1.020 77 I CA -1.291 59.689 61.300 -0.533 0.000 1.088 77 I CB 1.737 39.091 38.000 -1.076 0.000 1.267 77 I HN 0.320 nan 8.210 nan 0.000 0.430 78 K N 5.311 125.632 120.400 -0.131 0.000 2.345 78 K HA 0.716 5.035 4.320 -0.003 0.000 0.255 78 K C -1.717 174.880 176.600 -0.005 0.000 0.934 78 K CA -0.473 55.808 56.287 -0.010 0.000 0.801 78 K CB 2.149 34.651 32.500 0.005 0.000 1.137 78 K HN 0.382 nan 8.250 nan 0.000 0.424 79 V N 2.917 122.868 119.914 0.060 0.000 2.531 79 V HA 0.423 4.542 4.120 -0.003 0.000 0.301 79 V C -0.825 175.308 176.094 0.065 0.000 1.034 79 V CA -0.700 61.632 62.300 0.055 0.000 0.865 79 V CB 1.979 33.849 31.823 0.079 0.000 0.995 79 V HN 0.874 nan 8.190 nan 0.000 0.424 80 T N 3.743 118.319 114.554 0.038 0.000 2.848 80 T HA 0.620 4.968 4.350 -0.003 0.000 0.285 80 T C -0.901 173.811 174.700 0.020 0.000 0.995 80 T CA -0.651 61.464 62.100 0.026 0.000 0.970 80 T CB 1.581 70.444 68.868 -0.007 0.000 0.976 80 T HN 0.951 nan 8.240 nan 0.000 0.441 81 D N 0.476 120.890 120.400 0.023 0.000 2.450 81 D HA 0.357 4.995 4.640 -0.003 0.000 0.238 81 D C 0.044 176.345 176.300 0.001 0.000 1.020 81 D CA -1.129 52.883 54.000 0.019 0.000 1.010 81 D CB 0.858 41.683 40.800 0.042 0.000 1.342 81 D HN 0.550 nan 8.370 nan 0.000 0.530 82 N N -0.521 118.183 118.700 0.006 0.000 2.538 82 N HA 0.260 4.998 4.740 -0.003 0.000 0.291 82 N C 0.514 176.052 175.510 0.047 0.000 1.323 82 N CA -1.015 52.038 53.050 0.004 0.000 0.934 82 N CB 0.797 39.278 38.487 -0.010 0.000 1.255 82 N HN 0.430 nan 8.380 nan 0.000 0.509 83 G N 1.172 110.010 108.800 0.064 0.000 2.481 83 G HA2 0.005 3.963 3.960 -0.003 0.000 0.251 83 G HA3 0.005 3.963 3.960 -0.003 0.000 0.251 83 G C 0.826 175.763 174.900 0.062 0.000 1.492 83 G CA -0.557 44.604 45.100 0.101 0.000 1.060 83 G HN 0.278 nan 8.290 nan 0.000 0.553 84 R N -0.407 120.094 120.500 0.002 0.000 2.275 84 R HA 0.282 4.620 4.340 -0.003 0.000 0.199 84 R C 1.123 177.419 176.300 -0.006 0.000 0.989 84 R CA 0.657 56.717 56.100 -0.066 0.000 1.016 84 R CB -0.148 30.005 30.300 -0.245 0.000 0.918 84 R HN 0.918 nan 8.270 nan 0.000 0.473 85 G N 1.639 110.455 108.800 0.027 0.000 2.999 85 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.686 85 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.686 85 G C -0.253 174.660 174.900 0.021 0.000 1.057 85 G CA -0.926 44.210 45.100 0.061 0.000 0.784 85 G HN 0.146 nan 8.290 nan 0.000 0.575 86 I N 3.801 124.391 120.570 0.032 0.000 2.821 86 I HA 0.034 4.203 4.170 -0.003 0.000 0.294 86 I C -1.273 174.824 176.117 -0.033 0.000 1.210 86 I CA -0.908 60.393 61.300 0.002 0.000 1.430 86 I CB 0.395 38.405 38.000 0.017 0.000 1.356 86 I HN 0.278 nan 8.210 nan 0.000 0.563 87 P HA -0.080 nan 4.420 nan 0.000 0.266 87 P C 0.528 177.755 177.300 -0.122 0.000 1.193 87 P CA 0.156 63.206 63.100 -0.085 0.000 0.770 87 P CB 0.514 32.175 31.700 -0.066 0.000 0.836 88 V N -1.886 117.913 119.914 -0.191 0.000 3.398 88 V HA 0.155 4.273 4.120 -0.003 0.000 0.298 88 V C -0.000 175.986 176.094 -0.180 0.000 1.496 88 V CA -0.220 61.927 62.300 -0.254 0.000 1.044 88 V CB -0.933 30.536 31.823 -0.590 0.000 0.880 88 V HN 0.424 nan 8.190 nan 0.000 0.443 89 D N 1.878 122.202 120.400 -0.126 0.000 2.472 89 D HA 0.134 4.773 4.640 -0.003 0.000 0.237 89 D C 0.201 176.469 176.300 -0.053 0.000 1.141 89 D CA -0.342 53.613 54.000 -0.075 0.000 0.875 89 D CB 0.378 41.147 40.800 -0.053 0.000 1.192 89 D HN 0.122 nan 8.370 nan 0.000 0.450 90 I N 1.496 122.045 120.570 -0.033 0.000 2.664 90 I HA -0.071 4.097 4.170 -0.003 0.000 0.284 90 I C 0.807 176.913 176.117 -0.019 0.000 1.154 90 I CA 0.525 61.812 61.300 -0.021 0.000 1.402 90 I CB -0.587 37.408 38.000 -0.009 0.000 1.395 90 I HN 0.631 nan 8.210 nan 0.000 0.545 91 Q N 5.905 125.694 119.800 -0.019 0.000 2.337 91 Q HA 0.225 4.564 4.340 -0.003 0.000 0.255 91 Q C 0.069 176.063 176.000 -0.010 0.000 0.997 91 Q CA -0.330 55.463 55.803 -0.016 0.000 0.925 91 Q CB 0.624 29.351 28.738 -0.018 0.000 1.212 91 Q HN 0.752 nan 8.270 nan 0.000 0.436 92 E N 2.882 123.077 120.200 -0.008 0.000 2.238 92 E HA 0.329 4.678 4.350 -0.003 0.000 0.264 92 E C 0.393 176.990 176.600 -0.004 0.000 1.136 92 E CA 0.600 56.996 56.400 -0.005 0.000 0.929 92 E CB 0.250 29.947 29.700 -0.004 0.000 1.010 92 E HN 0.872 nan 8.360 nan 0.000 0.440 93 K N 1.349 121.747 120.400 -0.004 0.000 1.580 93 K HA 0.104 4.423 4.320 -0.003 0.000 0.094 93 K C 1.319 177.918 176.600 -0.002 0.000 2.352 93 K CA 1.163 57.448 56.287 -0.003 0.000 1.084 93 K CB -0.792 31.705 32.500 -0.004 0.000 2.614 93 K HN 1.061 nan 8.250 nan 0.000 0.379 94 M N -2.098 117.501 119.600 -0.003 0.000 2.139 94 M HA 0.412 4.891 4.480 -0.003 0.000 0.343 94 M C 1.319 177.619 176.300 -0.001 0.000 0.886 94 M CA 1.780 57.080 55.300 -0.002 0.000 1.134 94 M CB 0.592 33.191 32.600 -0.002 0.000 2.064 94 M HN 1.480 nan 8.290 nan 0.000 0.699 95 G N 2.376 111.175 108.800 -0.001 0.000 2.131 95 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.201 95 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.201 95 G C -0.602 174.298 174.900 0.000 0.000 1.000 95 G CA -0.121 44.979 45.100 -0.000 0.000 0.680 95 G HN 0.478 nan 8.290 nan 0.000 0.514 96 R N -0.164 120.335 120.500 -0.002 0.000 2.604 96 R HA 0.591 4.930 4.340 -0.003 0.000 0.287 96 R C -2.656 173.638 176.300 -0.009 0.000 0.970 96 R CA -2.717 53.382 56.100 -0.001 0.000 0.946 96 R CB 0.482 30.783 30.300 0.002 0.000 1.127 96 R HN 0.056 nan 8.270 nan 0.000 0.473 97 P HA -0.001 nan 4.420 nan 0.000 0.266 97 P C 0.281 177.563 177.300 -0.029 0.000 1.195 97 P CA 0.270 63.352 63.100 -0.031 0.000 0.768 97 P CB 0.549 32.227 31.700 -0.037 0.000 0.838 98 A N 3.707 126.502 122.820 -0.042 0.000 1.917 98 A HA -0.219 4.100 4.320 -0.003 0.000 0.219 98 A C 2.163 179.729 177.584 -0.030 0.000 1.182 98 A CA 2.344 54.359 52.037 -0.035 0.000 0.633 98 A CB -1.708 17.266 19.000 -0.043 0.000 0.819 98 A HN 0.481 nan 8.150 nan 0.000 0.448 99 V N 0.152 120.046 119.914 -0.034 0.000 2.332 99 V HA -0.281 3.837 4.120 -0.003 0.000 0.248 99 V C 2.318 178.419 176.094 0.011 0.000 1.055 99 V CA 2.961 65.253 62.300 -0.013 0.000 1.038 99 V CB -0.488 31.331 31.823 -0.006 0.000 0.651 99 V HN 0.800 nan 8.190 nan 0.000 0.450 100 E N -0.505 119.714 120.200 0.032 0.000 2.077 100 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 100 E C 2.134 178.741 176.600 0.010 0.000 0.989 100 E CA 1.873 58.315 56.400 0.069 0.000 0.800 100 E CB -0.094 29.646 29.700 0.067 0.000 0.746 100 E HN 0.549 nan 8.360 nan 0.000 0.452 101 V N 1.238 121.148 119.914 -0.007 0.000 2.332 101 V HA -0.280 3.838 4.120 -0.003 0.000 0.248 101 V C 2.370 178.439 176.094 -0.042 0.000 1.055 101 V CA 1.785 64.072 62.300 -0.021 0.000 1.038 101 V CB -0.416 31.395 31.823 -0.019 0.000 0.651 101 V HN 0.334 nan 8.190 nan 0.000 0.450 102 I N -0.856 119.687 120.570 -0.045 0.000 2.163 102 I HA -0.182 3.986 4.170 -0.003 0.000 0.240 102 I C 2.338 178.392 176.117 -0.105 0.000 1.081 102 I CA 1.085 62.350 61.300 -0.059 0.000 1.353 102 I CB -0.365 37.608 38.000 -0.046 0.000 1.054 102 I HN 0.216 nan 8.210 nan 0.000 0.407 103 L N 0.684 121.821 121.223 -0.142 0.000 2.083 103 L HA -0.099 4.240 4.340 -0.003 0.000 0.209 103 L C 1.802 178.473 176.870 -0.332 0.000 1.083 103 L CA 1.580 56.245 54.840 -0.291 0.000 0.752 103 L CB -1.773 40.005 42.059 -0.468 0.000 0.899 103 L HN 0.454 nan 8.230 nan 0.000 0.433 129 S N 1.960 117.567 115.700 -0.155 0.000 2.465 129 S HA 0.397 4.865 4.470 -0.003 0.000 0.279 129 S C 1.541 176.042 174.600 -0.165 0.000 1.201 129 S CA -0.437 57.670 58.200 -0.155 0.000 1.053 129 S CB 0.669 63.753 63.200 -0.193 0.000 0.953 129 S HN 0.154 nan 8.310 nan 0.000 0.488 130 V N 6.286 126.122 119.914 -0.130 0.000 2.332 130 V HA -0.162 3.956 4.120 -0.003 0.000 0.248 130 V C 2.350 178.365 176.094 -0.131 0.000 1.055 130 V CA 2.077 64.299 62.300 -0.130 0.000 1.038 130 V CB -0.787 31.011 31.823 -0.043 0.000 0.651 130 V HN 0.838 nan 8.190 nan 0.000 0.450 131 V N 0.618 120.426 119.914 -0.176 0.000 2.287 131 V HA -0.293 3.826 4.120 -0.003 0.000 0.248 131 V C 2.431 178.354 176.094 -0.284 0.000 1.053 131 V CA 2.455 64.572 62.300 -0.305 0.000 1.027 131 V CB -0.977 30.538 31.823 -0.513 0.000 0.646 131 V HN 0.614 nan 8.190 nan 0.000 0.447 132 N N 0.601 119.146 118.700 -0.259 0.000 2.104 132 N HA -0.165 4.573 4.740 -0.003 0.000 0.190 132 N C 1.753 177.170 175.510 -0.154 0.000 1.024 132 N CA 1.915 54.829 53.050 -0.227 0.000 0.853 132 N CB -0.370 37.916 38.487 -0.335 0.000 1.008 132 N HN 0.451 nan 8.380 nan 0.000 0.424 133 A N 0.340 123.068 122.820 -0.154 0.000 1.902 133 A HA -0.000 4.318 4.320 -0.003 0.000 0.217 133 A C 1.931 179.470 177.584 -0.074 0.000 1.181 133 A CA 0.905 52.867 52.037 -0.124 0.000 0.623 133 A CB -0.534 18.365 19.000 -0.169 0.000 0.818 133 A HN 0.349 nan 8.150 nan 0.000 0.443 134 L N 0.314 121.512 121.223 -0.042 0.000 2.688 134 L HA 0.168 4.506 4.340 -0.003 0.000 0.234 134 L C -0.154 176.792 176.870 0.127 0.000 1.192 134 L CA -0.286 54.594 54.840 0.065 0.000 0.984 134 L CB -0.063 42.104 42.059 0.179 0.000 1.232 134 L HN 0.092 nan 8.230 nan 0.000 0.465 135 S N -0.181 115.541 115.700 0.036 0.000 2.482 135 S HA 0.168 4.636 4.470 -0.003 0.000 0.303 135 S C 0.858 175.466 174.600 0.013 0.000 1.091 135 S CA -0.701 57.529 58.200 0.050 0.000 1.057 135 S CB 1.989 65.224 63.200 0.059 0.000 1.031 135 S HN 0.343 nan 8.310 nan 0.000 0.485 136 Q N 1.389 121.177 119.800 -0.020 0.000 2.245 136 Q HA 0.093 4.432 4.340 -0.003 0.000 0.201 136 Q C -0.651 175.333 176.000 -0.025 0.000 0.955 136 Q CA 0.951 56.740 55.803 -0.024 0.000 0.870 136 Q CB 0.139 28.855 28.738 -0.037 0.000 0.945 136 Q HN 0.548 nan 8.270 nan 0.000 0.461 137 D N 0.610 120.953 120.400 -0.095 0.000 2.934 137 D HA 0.455 5.094 4.640 -0.003 0.000 0.230 137 D C -1.682 174.643 176.300 0.040 0.000 1.204 137 D CA -0.485 53.516 54.000 0.002 0.000 0.873 137 D CB 2.533 43.380 40.800 0.078 0.000 1.645 137 D HN 0.126 nan 8.370 nan 0.000 0.502 138 L N 1.127 122.484 121.223 0.224 0.000 2.431 138 L HA 0.458 4.797 4.340 -0.003 0.000 0.266 138 L C -1.216 175.901 176.870 0.411 0.000 0.978 138 L CA -0.384 54.653 54.840 0.328 0.000 0.822 138 L CB 2.356 44.536 42.059 0.202 0.000 1.310 138 L HN 0.292 nan 8.230 nan 0.000 0.409 139 E N 2.829 123.289 120.200 0.434 0.000 2.256 139 E HA 0.621 4.969 4.350 -0.003 0.000 0.267 139 E C -1.668 175.112 176.600 0.300 0.000 0.892 139 E CA -0.745 55.856 56.400 0.336 0.000 0.775 139 E CB 3.273 33.211 29.700 0.396 0.000 1.207 139 E HN 0.339 nan 8.360 nan 0.000 0.420 140 V N 2.907 122.935 119.914 0.190 0.000 2.789 140 V HA 0.520 4.639 4.120 -0.003 0.000 0.311 140 V C -1.966 174.187 176.094 0.098 0.000 1.073 140 V CA -0.503 61.920 62.300 0.205 0.000 0.921 140 V CB 1.248 33.196 31.823 0.209 0.000 1.009 140 V HN 0.631 nan 8.190 nan 0.000 0.426 141 Y N 3.931 124.406 120.300 0.292 0.000 2.346 141 Y HA 0.665 5.213 4.550 -0.002 0.000 0.332 141 Y C -0.183 175.888 175.900 0.286 0.000 0.985 141 Y CA -0.778 57.489 58.100 0.277 0.000 1.112 141 Y CB 2.346 40.928 38.460 0.205 0.000 1.170 141 Y HN 0.422 nan 8.280 nan 0.000 0.447 142 V N 3.780 123.946 119.914 0.420 0.000 2.417 142 V HA 0.312 4.430 4.120 -0.003 0.000 0.291 142 V C -0.388 175.953 176.094 0.412 0.000 1.024 142 V CA -0.869 61.658 62.300 0.378 0.000 0.861 142 V CB 1.102 33.078 31.823 0.254 0.000 0.985 142 V HN 0.740 nan 8.190 nan 0.000 0.436 143 H N 5.694 124.886 119.070 0.203 0.000 2.594 143 H HA 0.654 5.209 4.556 -0.003 0.000 0.304 143 H C -0.199 175.226 175.328 0.163 0.000 1.068 143 H CA -0.528 55.622 56.048 0.169 0.000 1.308 143 H CB 1.183 31.005 29.762 0.099 0.000 1.409 143 H HN 0.465 nan 8.280 nan 0.000 0.460 144 R N 2.363 123.038 120.500 0.292 0.000 2.579 144 R HA 0.040 4.378 4.340 -0.003 0.000 0.260 144 R C -0.660 175.791 176.300 0.252 0.000 1.103 144 R CA -0.882 55.356 56.100 0.230 0.000 0.942 144 R CB 1.324 31.730 30.300 0.176 0.000 1.251 144 R HN 0.813 nan 8.270 nan 0.000 0.450 145 N N 2.468 121.259 118.700 0.152 0.000 2.738 145 N HA -0.204 4.534 4.740 -0.003 0.000 0.249 145 N C -0.724 174.840 175.510 0.091 0.000 1.047 145 N CA 1.566 54.690 53.050 0.124 0.000 0.707 145 N CB -0.995 37.592 38.487 0.166 0.000 0.937 145 N HN 0.900 nan 8.380 nan 0.000 0.545 146 E N -3.420 116.824 120.200 0.074 0.000 3.146 146 E HA -0.257 4.092 4.350 -0.003 0.000 0.277 146 E C -0.410 176.176 176.600 -0.023 0.000 1.003 146 E CA 1.789 58.211 56.400 0.035 0.000 0.861 146 E CB -1.505 28.208 29.700 0.022 0.000 1.436 146 E HN 0.639 nan 8.360 nan 0.000 0.455 147 T N 0.146 114.674 114.554 -0.043 0.000 2.885 147 T HA 0.671 5.019 4.350 -0.003 0.000 0.285 147 T C 0.351 174.861 174.700 -0.317 0.000 1.019 147 T CA -0.694 61.256 62.100 -0.250 0.000 1.010 147 T CB 1.338 69.918 68.868 -0.480 0.000 1.022 147 T HN 0.071 nan 8.240 nan 0.000 0.466 148 I N 2.919 123.243 120.570 -0.409 0.000 2.321 148 I HA 0.353 4.521 4.170 -0.003 0.000 0.291 148 I C -0.915 175.034 176.117 -0.279 0.000 0.998 148 I CA -0.756 60.336 61.300 -0.346 0.000 1.227 148 I CB 0.595 38.395 38.000 -0.333 0.000 1.368 148 I HN 0.581 nan 8.210 nan 0.000 0.466 149 Y N 4.831 125.162 120.300 0.052 0.000 2.387 149 Y HA 0.461 5.009 4.550 -0.003 0.000 0.336 149 Y C 0.147 176.146 175.900 0.165 0.000 1.067 149 Y CA -0.510 57.647 58.100 0.096 0.000 1.114 149 Y CB 1.276 39.779 38.460 0.071 0.000 1.208 149 Y HN 0.489 nan 8.280 nan 0.000 0.458 150 H N 2.551 121.703 119.070 0.136 0.000 2.771 150 H HA 0.446 5.000 4.556 -0.002 0.000 0.361 150 H C -1.684 173.659 175.328 0.026 0.000 1.108 150 H CA -0.713 55.303 56.048 -0.053 0.000 1.201 150 H CB 2.093 31.779 29.762 -0.127 0.000 1.681 150 H HN 0.814 nan 8.280 nan 0.000 0.534 151 Q N 3.019 122.520 119.800 -0.498 0.000 2.416 151 Q HA 0.670 5.009 4.340 -0.003 0.000 0.281 151 Q C -2.041 173.358 176.000 -1.000 0.000 1.067 151 Q CA -0.833 54.532 55.803 -0.730 0.000 0.809 151 Q CB 2.690 31.133 28.738 -0.492 0.000 1.418 151 Q HN 0.714 nan 8.270 nan 0.000 0.411 152 A N 1.867 123.839 122.820 -1.412 0.000 2.413 152 A HA 0.848 5.166 4.320 -0.003 0.000 0.307 152 A C -1.950 174.960 177.584 -1.123 0.000 1.087 152 A CA -0.375 51.114 52.037 -0.913 0.000 0.750 152 A CB 0.972 19.635 19.000 -0.561 0.000 1.296 152 A HN 0.625 nan 8.150 nan 0.000 0.423 153 Y N -0.079 120.102 120.300 -0.198 0.000 2.553 153 Y HA 0.602 5.150 4.550 -0.003 0.000 0.347 153 Y C -0.076 175.787 175.900 -0.061 0.000 1.019 153 Y CA -0.860 57.154 58.100 -0.145 0.000 1.032 153 Y CB 2.243 40.636 38.460 -0.112 0.000 1.284 153 Y HN 0.565 nan 8.280 nan 0.000 0.466 154 K N 1.308 121.764 120.400 0.093 0.000 2.413 154 K HA 0.377 4.696 4.320 -0.003 0.000 0.257 154 K C -0.616 176.013 176.600 0.047 0.000 0.946 154 K CA -1.014 55.311 56.287 0.064 0.000 0.823 154 K CB 1.534 34.058 32.500 0.039 0.000 1.109 154 K HN 0.592 nan 8.250 nan 0.000 0.427 155 K N 1.131 121.548 120.400 0.028 0.000 3.016 155 K HA -0.287 4.031 4.320 -0.003 0.000 0.262 155 K C 0.577 177.168 176.600 -0.016 0.000 1.043 155 K CA 0.730 57.017 56.287 -0.000 0.000 0.761 155 K CB -1.465 31.032 32.500 -0.005 0.000 1.230 155 K HN 1.209 nan 8.250 nan 0.000 0.485 156 G N -1.410 107.386 108.800 -0.008 0.000 2.176 156 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.253 156 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.253 156 G C 0.089 175.002 174.900 0.023 0.000 0.979 156 G CA 0.026 45.091 45.100 -0.058 0.000 0.641 156 G HN 0.228 nan 8.290 nan 0.000 0.530 157 V N 2.116 122.076 119.914 0.077 0.000 2.383 157 V HA 0.448 4.567 4.120 -0.003 0.000 0.275 157 V C -1.811 174.349 176.094 0.111 0.000 1.036 157 V CA -1.770 60.577 62.300 0.079 0.000 0.889 157 V CB 1.606 33.444 31.823 0.025 0.000 0.985 157 V HN 0.077 nan 8.190 nan 0.000 0.459 158 P HA 0.084 nan 4.420 nan 0.000 0.262 158 P C 0.345 177.482 177.300 -0.271 0.000 1.199 158 P CA 0.106 63.093 63.100 -0.189 0.000 0.763 158 P CB 0.549 32.186 31.700 -0.105 0.000 0.790 159 Q N 2.400 121.906 119.800 -0.490 0.000 2.212 159 Q HA 0.092 4.431 4.340 -0.003 0.000 0.199 159 Q C 0.638 176.530 176.000 -0.180 0.000 0.950 159 Q CA 1.325 56.944 55.803 -0.306 0.000 0.863 159 Q CB -0.165 28.404 28.738 -0.282 0.000 0.944 159 Q HN 0.601 nan 8.270 nan 0.000 0.465 160 F N -2.088 117.747 119.950 -0.192 0.000 2.745 160 F HA 0.487 5.012 4.527 -0.003 0.000 0.316 160 F C -0.744 174.958 175.800 -0.164 0.000 1.155 160 F CA -1.814 56.099 58.000 -0.146 0.000 0.937 160 F CB 0.491 39.415 39.000 -0.126 0.000 1.361 160 F HN -0.349 nan 8.300 nan 0.000 0.472 161 D N 1.668 122.168 120.400 0.167 0.000 2.399 161 D HA 0.165 4.803 4.640 -0.003 0.000 0.241 161 D C -0.090 176.286 176.300 0.127 0.000 1.133 161 D CA -0.045 54.002 54.000 0.079 0.000 0.890 161 D CB 1.452 42.294 40.800 0.071 0.000 1.201 161 D HN 0.619 nan 8.370 nan 0.000 0.432 162 L N 2.350 123.601 121.223 0.048 0.000 2.615 162 L HA -0.076 4.262 4.340 -0.003 0.000 0.284 162 L C 0.316 177.273 176.870 0.144 0.000 1.237 162 L CA 0.895 55.786 54.840 0.084 0.000 0.905 162 L CB -0.129 41.973 42.059 0.071 0.000 1.149 162 L HN 0.399 nan 8.230 nan 0.000 0.499 163 K N 3.333 123.837 120.400 0.173 0.000 2.508 163 K HA 0.551 4.869 4.320 -0.003 0.000 0.260 163 K C -1.270 175.398 176.600 0.113 0.000 0.949 163 K CA -0.879 55.486 56.287 0.131 0.000 0.834 163 K CB 1.453 33.989 32.500 0.061 0.000 1.365 163 K HN 0.499 nan 8.250 nan 0.000 0.437 164 E N 1.353 121.561 120.200 0.013 0.000 2.259 164 E HA 0.100 4.448 4.350 -0.003 0.000 0.281 164 E C 0.320 176.874 176.600 -0.077 0.000 1.037 164 E CA -0.597 55.715 56.400 -0.147 0.000 0.854 164 E CB 1.294 30.861 29.700 -0.221 0.000 1.051 164 E HN 0.521 nan 8.360 nan 0.000 0.409 165 V N -0.287 119.586 119.914 -0.069 0.000 3.253 165 V HA 0.556 4.674 4.120 -0.003 0.000 0.320 165 V C 0.402 176.458 176.094 -0.064 0.000 1.442 165 V CA 0.234 62.518 62.300 -0.025 0.000 1.097 165 V CB 0.316 32.179 31.823 0.067 0.000 1.008 165 V HN 0.702 nan 8.190 nan 0.000 0.463 166 G N 0.218 108.945 108.800 -0.121 0.000 2.320 166 G HA2 0.512 4.470 3.960 -0.003 0.000 0.296 166 G HA3 0.512 4.470 3.960 -0.003 0.000 0.296 166 G C -0.750 174.058 174.900 -0.153 0.000 1.306 166 G CA 0.196 45.223 45.100 -0.121 0.000 0.836 166 G HN 0.784 nan 8.290 nan 0.000 0.517 167 T N -2.649 111.836 114.554 -0.114 0.000 2.932 167 T HA 0.844 5.192 4.350 -0.003 0.000 0.289 167 T C -0.354 174.302 174.700 -0.072 0.000 1.039 167 T CA -0.111 61.930 62.100 -0.098 0.000 1.024 167 T CB 2.283 71.115 68.868 -0.060 0.000 1.090 167 T HN 1.558 nan 8.240 nan 0.000 0.496 168 T N 0.001 114.534 114.554 -0.035 0.000 2.885 168 T HA 0.442 4.790 4.350 -0.003 0.000 0.322 168 T C -1.248 173.488 174.700 0.059 0.000 1.387 168 T CA -0.472 61.652 62.100 0.039 0.000 1.041 168 T CB 1.601 70.539 68.868 0.117 0.000 1.287 168 T HN 0.817 nan 8.240 nan 0.000 0.491 169 D N 1.544 121.988 120.400 0.073 0.000 2.462 169 D HA 0.277 4.916 4.640 -0.003 0.000 0.221 169 D C 0.221 176.566 176.300 0.074 0.000 1.173 169 D CA -0.236 53.801 54.000 0.061 0.000 0.831 169 D CB 0.253 41.075 40.800 0.038 0.000 1.001 169 D HN 0.391 nan 8.370 nan 0.000 0.499 170 K N -0.172 120.298 120.400 0.116 0.000 2.211 170 K HA 0.612 4.930 4.320 -0.003 0.000 0.237 170 K C 0.015 176.692 176.600 0.128 0.000 1.002 170 K CA -0.761 55.578 56.287 0.086 0.000 0.885 170 K CB 1.650 34.159 32.500 0.015 0.000 1.136 170 K HN 0.111 nan 8.250 nan 0.000 0.448 171 T N -2.173 112.427 114.554 0.076 0.000 2.924 171 T HA 0.845 5.194 4.350 -0.003 0.000 0.291 171 T C 0.126 174.851 174.700 0.042 0.000 1.045 171 T CA -0.526 61.635 62.100 0.102 0.000 1.015 171 T CB 1.879 70.793 68.868 0.077 0.000 1.103 171 T HN 0.834 nan 8.240 nan 0.000 0.496 172 G N 0.342 109.190 108.800 0.080 0.000 2.369 172 G HA2 0.428 4.386 3.960 -0.003 0.000 0.293 172 G HA3 0.428 4.386 3.960 -0.003 0.000 0.293 172 G C -1.164 173.794 174.900 0.098 0.000 1.301 172 G CA -0.577 44.548 45.100 0.041 0.000 0.913 172 G HN 0.931 nan 8.290 nan 0.000 0.540 173 T N -0.244 114.360 114.554 0.084 0.000 2.861 173 T HA 0.642 4.991 4.350 -0.003 0.000 0.287 173 T C -0.558 174.223 174.700 0.134 0.000 1.003 173 T CA -0.448 61.736 62.100 0.140 0.000 0.977 173 T CB 1.930 70.868 68.868 0.118 0.000 0.996 173 T HN 0.942 nan 8.240 nan 0.000 0.448 174 V N 4.446 124.489 119.914 0.216 0.000 2.409 174 V HA 0.521 4.640 4.120 -0.003 0.000 0.291 174 V C -0.614 175.643 176.094 0.272 0.000 1.020 174 V CA -0.878 61.553 62.300 0.219 0.000 0.848 174 V CB 1.416 33.389 31.823 0.251 0.000 0.990 174 V HN 0.713 nan 8.190 nan 0.000 0.430 175 I N 5.183 125.888 120.570 0.226 0.000 2.406 175 I HA 0.571 4.739 4.170 -0.003 0.000 0.290 175 I C 0.042 176.340 176.117 0.301 0.000 0.999 175 I CA -0.557 60.901 61.300 0.264 0.000 1.124 175 I CB 1.912 40.045 38.000 0.221 0.000 1.289 175 I HN 0.559 nan 8.210 nan 0.000 0.441 176 R N 6.636 127.361 120.500 0.375 0.000 2.409 176 R HA 0.616 4.954 4.340 -0.003 0.000 0.313 176 R C -1.201 175.444 176.300 0.575 0.000 0.953 176 R CA -0.575 55.772 56.100 0.412 0.000 0.849 176 R CB 2.086 32.619 30.300 0.388 0.000 1.171 176 R HN 0.531 nan 8.270 nan 0.000 0.458 177 F N -0.019 120.105 119.950 0.290 0.000 2.588 177 F HA 0.644 5.170 4.527 -0.002 0.000 0.310 177 F C -0.901 174.749 175.800 -0.251 0.000 1.082 177 F CA -1.440 56.582 58.000 0.037 0.000 0.929 177 F CB 1.611 40.598 39.000 -0.021 0.000 1.254 177 F HN 0.097 nan 8.300 nan 0.000 0.455 178 K N 3.133 123.169 120.400 -0.606 0.000 2.507 178 K HA 0.741 5.060 4.320 -0.003 0.000 0.253 178 K C -0.688 175.727 176.600 -0.309 0.000 0.969 178 K CA -0.442 55.323 56.287 -0.871 0.000 0.908 178 K CB 1.030 32.439 32.500 -1.818 0.000 1.127 178 K HN 1.039 nan 8.250 nan 0.000 0.437 179 A N 3.389 126.139 122.820 -0.117 0.000 2.555 179 A HA 0.065 4.384 4.320 -0.003 0.000 0.233 179 A C -0.115 177.489 177.584 0.034 0.000 1.060 179 A CA 0.114 52.156 52.037 0.010 0.000 0.759 179 A CB -0.016 18.851 19.000 -0.222 0.000 0.995 179 A HN 0.822 nan 8.150 nan 0.000 0.506 180 D N 1.904 122.419 120.400 0.191 0.000 2.358 180 D HA 0.236 4.874 4.640 -0.003 0.000 0.258 180 D C 1.495 177.887 176.300 0.153 0.000 1.223 180 D CA 0.945 55.021 54.000 0.127 0.000 0.886 180 D CB 1.016 41.877 40.800 0.101 0.000 1.120 180 D HN 0.508 nan 8.370 nan 0.000 0.482 181 G N 3.766 112.603 108.800 0.061 0.000 2.432 181 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.219 181 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.219 181 G C 1.226 176.149 174.900 0.038 0.000 1.135 181 G CA 0.393 45.524 45.100 0.052 0.000 0.767 181 G HN 0.609 nan 8.290 nan 0.000 0.550 182 E N -0.239 119.970 120.200 0.016 0.000 2.160 182 E HA -0.064 4.284 4.350 -0.003 0.000 0.195 182 E C 2.312 178.883 176.600 -0.048 0.000 0.991 182 E CA 0.653 57.045 56.400 -0.012 0.000 0.810 182 E CB -0.044 29.646 29.700 -0.017 0.000 0.742 182 E HN 0.520 nan 8.360 nan 0.000 0.466 183 I N -0.659 119.865 120.570 -0.076 0.000 2.810 183 I HA -0.050 4.119 4.170 -0.003 0.000 0.262 183 I C 0.472 176.351 176.117 -0.397 0.000 1.131 183 I CA 0.198 61.348 61.300 -0.251 0.000 1.453 183 I CB 0.323 38.109 38.000 -0.356 0.000 1.161 183 I HN -0.070 nan 8.210 nan 0.000 0.444 184 F N 2.737 122.671 119.950 -0.028 0.000 2.606 184 F HA 0.133 4.659 4.527 -0.002 0.000 0.347 184 F C 1.320 177.098 175.800 -0.037 0.000 1.207 184 F CA -0.625 57.355 58.000 -0.032 0.000 1.306 184 F CB -0.359 38.610 39.000 -0.051 0.000 1.657 184 F HN -0.021 nan 8.300 nan 0.000 0.606 185 T N -2.701 111.881 114.554 0.047 0.000 2.726 185 T HA 0.360 4.708 4.350 -0.003 0.000 0.294 185 T C 0.781 175.510 174.700 0.050 0.000 1.013 185 T CA 0.099 62.221 62.100 0.035 0.000 0.996 185 T CB 1.667 70.537 68.868 0.003 0.000 1.016 185 T HN 0.678 nan 8.240 nan 0.000 0.529 186 E N -1.340 118.881 120.200 0.035 0.000 4.120 186 E HA -0.206 4.142 4.350 -0.003 0.000 0.179 186 E C 0.133 176.755 176.600 0.037 0.000 1.167 186 E CA 1.551 57.974 56.400 0.038 0.000 2.466 186 E CB -1.613 28.117 29.700 0.050 0.000 1.740 186 E HN 0.911 nan 8.360 nan 0.000 0.469 187 T N -1.321 113.262 114.554 0.047 0.000 2.942 187 T HA 0.418 4.766 4.350 -0.003 0.000 0.327 187 T C -0.576 174.099 174.700 -0.043 0.000 1.360 187 T CA 0.168 62.272 62.100 0.006 0.000 1.055 187 T CB 1.790 70.660 68.868 0.003 0.000 1.261 187 T HN 0.253 nan 8.240 nan 0.000 0.485 188 T N 0.229 114.714 114.554 -0.116 0.000 3.231 188 T HA 0.401 4.750 4.350 -0.003 0.000 0.292 188 T C -0.073 174.402 174.700 -0.375 0.000 1.001 188 T CA -0.189 61.758 62.100 -0.254 0.000 0.920 188 T CB 0.061 68.840 68.868 -0.148 0.000 1.140 188 T HN 0.374 nan 8.240 nan 0.000 0.525 189 V N 2.646 122.395 119.914 -0.275 0.000 2.370 189 V HA 0.414 4.532 4.120 -0.003 0.000 0.279 189 V C -0.563 175.384 176.094 -0.244 0.000 1.029 189 V CA -1.201 60.980 62.300 -0.199 0.000 0.870 189 V CB 0.009 31.804 31.823 -0.046 0.000 0.984 189 V HN 0.451 nan 8.190 nan 0.000 0.451 190 Y N 3.099 123.350 120.300 -0.081 0.000 2.397 190 Y HA 0.152 4.700 4.550 -0.003 0.000 0.335 190 Y C 0.811 176.794 175.900 0.138 0.000 1.213 190 Y CA 0.185 58.228 58.100 -0.094 0.000 1.391 190 Y CB 0.467 38.805 38.460 -0.204 0.000 1.293 190 Y HN 0.664 nan 8.280 nan 0.000 0.557 191 N N 1.680 120.699 118.700 0.531 0.000 2.425 191 N HA 0.065 4.803 4.740 -0.003 0.000 0.268 191 N C 0.321 176.034 175.510 0.340 0.000 0.991 191 N CA -0.354 52.914 53.050 0.363 0.000 0.931 191 N CB 0.422 39.056 38.487 0.246 0.000 1.130 191 N HN 0.655 nan 8.380 nan 0.000 0.493 192 Y N 3.256 123.662 120.300 0.176 0.000 2.114 192 Y HA -0.211 4.338 4.550 -0.002 0.000 0.284 192 Y C 2.366 178.355 175.900 0.148 0.000 1.143 192 Y CA 2.784 60.971 58.100 0.145 0.000 1.135 192 Y CB -0.422 38.101 38.460 0.104 0.000 0.980 192 Y HN 0.761 nan 8.280 nan 0.000 0.499 193 E N -0.462 119.915 120.200 0.295 0.000 2.070 193 E HA -0.261 4.087 4.350 -0.003 0.000 0.197 193 E C 1.989 178.647 176.600 0.095 0.000 1.004 193 E CA 2.393 58.910 56.400 0.195 0.000 0.805 193 E CB -1.707 28.094 29.700 0.168 0.000 0.744 193 E HN 0.604 nan 8.360 nan 0.000 0.451 194 T N 0.800 115.415 114.554 0.100 0.000 2.720 194 T HA -0.079 4.269 4.350 -0.003 0.000 0.268 194 T C 2.139 176.957 174.700 0.197 0.000 1.037 194 T CA 1.414 63.568 62.100 0.089 0.000 1.144 194 T CB -0.288 68.562 68.868 -0.029 0.000 0.864 194 T HN 0.369 nan 8.240 nan 0.000 0.444 195 L N 0.692 122.035 121.223 0.199 0.000 2.109 195 L HA -0.076 4.262 4.340 -0.003 0.000 0.207 195 L C 2.918 179.878 176.870 0.150 0.000 1.086 195 L CA 1.199 56.200 54.840 0.269 0.000 0.760 195 L CB -0.565 41.499 42.059 0.008 0.000 0.910 195 L HN 0.327 nan 8.230 nan 0.000 0.437 196 Q N 0.357 120.118 119.800 -0.065 0.000 2.079 196 Q HA -0.287 4.051 4.340 -0.003 0.000 0.200 196 Q C 2.212 178.188 176.000 -0.041 0.000 0.974 196 Q CA 1.864 57.623 55.803 -0.074 0.000 0.840 196 Q CB -0.004 28.693 28.738 -0.069 0.000 0.898 196 Q HN 0.507 nan 8.270 nan 0.000 0.430 197 Q N -0.093 119.698 119.800 -0.014 0.000 2.050 197 Q HA -0.230 4.109 4.340 -0.003 0.000 0.202 197 Q C 2.150 178.076 176.000 -0.124 0.000 0.980 197 Q CA 1.557 57.324 55.803 -0.060 0.000 0.840 197 Q CB -0.079 28.641 28.738 -0.029 0.000 0.898 197 Q HN 0.123 nan 8.270 nan 0.000 0.424 198 R N 0.540 120.973 120.500 -0.112 0.000 2.073 198 R HA -0.090 4.248 4.340 -0.003 0.000 0.234 198 R C 2.029 178.181 176.300 -0.247 0.000 1.134 198 R CA 1.528 57.439 56.100 -0.315 0.000 0.952 198 R CB -0.746 29.110 30.300 -0.740 0.000 0.850 198 R HN 0.397 nan 8.270 nan 0.000 0.433 199 I N 0.830 121.370 120.570 -0.050 0.000 2.194 199 I HA -0.299 3.870 4.170 -0.003 0.000 0.246 199 I C 2.436 178.428 176.117 -0.208 0.000 1.093 199 I CA 1.598 62.884 61.300 -0.024 0.000 1.355 199 I CB -1.037 36.991 38.000 0.046 0.000 1.046 199 I HN 0.316 nan 8.210 nan 0.000 0.413 200 R N 0.786 121.034 120.500 -0.420 0.000 2.075 200 R HA -0.173 4.165 4.340 -0.003 0.000 0.232 200 R C 2.216 178.423 176.300 -0.156 0.000 1.126 200 R CA 1.455 57.218 56.100 -0.561 0.000 0.963 200 R CB 0.002 29.949 30.300 -0.587 0.000 0.858 200 R HN 0.403 nan 8.270 nan 0.000 0.435 201 E N 0.417 120.528 120.200 -0.148 0.000 2.051 201 E HA -0.204 4.145 4.350 -0.003 0.000 0.192 201 E C 2.064 178.658 176.600 -0.010 0.000 0.991 201 E CA 1.439 57.795 56.400 -0.073 0.000 0.799 201 E CB -0.108 29.517 29.700 -0.124 0.000 0.748 201 E HN 0.319 nan 8.360 nan 0.000 0.449 202 L N 0.398 121.587 121.223 -0.056 0.000 2.079 202 L HA -0.214 4.125 4.340 -0.003 0.000 0.210 202 L C 2.504 179.417 176.870 0.072 0.000 1.081 202 L CA 1.015 55.847 54.840 -0.014 0.000 0.752 202 L CB -0.435 41.609 42.059 -0.024 0.000 0.896 202 L HN 0.187 nan 8.230 nan 0.000 0.433 203 A N -0.581 122.322 122.820 0.139 0.000 1.897 203 A HA -0.224 4.094 4.320 -0.003 0.000 0.215 203 A C 2.160 179.976 177.584 0.388 0.000 1.181 203 A CA 1.095 53.305 52.037 0.289 0.000 0.620 203 A CB -0.744 18.489 19.000 0.389 0.000 0.821 203 A HN 0.394 nan 8.150 nan 0.000 0.443 204 F N -0.459 119.543 119.950 0.086 0.000 2.293 204 F HA -0.085 4.441 4.527 -0.003 0.000 0.300 204 F C 1.745 177.478 175.800 -0.112 0.000 1.086 204 F CA 0.828 58.689 58.000 -0.232 0.000 1.375 204 F CB 0.120 38.839 39.000 -0.468 0.000 1.045 204 F HN 0.163 nan 8.300 nan 0.000 0.516 205 L N 0.038 121.255 121.223 -0.010 0.000 2.217 205 L HA -0.053 4.285 4.340 -0.003 0.000 0.211 205 L C 0.299 177.124 176.870 -0.075 0.000 1.107 205 L CA 1.319 56.114 54.840 -0.075 0.000 0.783 205 L CB -0.589 41.457 42.059 -0.022 0.000 0.919 205 L HN 0.078 nan 8.230 nan 0.000 0.442 206 N N 0.092 118.785 118.700 -0.010 0.000 2.813 206 N HA 0.112 4.850 4.740 -0.003 0.000 0.282 206 N C -0.534 175.014 175.510 0.064 0.000 1.748 206 N CA -0.148 52.912 53.050 0.016 0.000 0.860 206 N CB 0.748 39.260 38.487 0.043 0.000 1.204 206 N HN 0.186 nan 8.380 nan 0.000 0.490 207 K N -0.465 119.945 120.400 0.017 0.000 2.469 207 K HA 0.146 4.465 4.320 -0.003 0.000 0.274 207 K C 1.185 177.846 176.600 0.102 0.000 0.983 207 K CA 0.871 57.206 56.287 0.080 0.000 0.974 207 K CB 0.467 32.956 32.500 -0.017 0.000 0.913 207 K HN 0.533 nan 8.250 nan 0.000 0.493 208 G N 1.493 110.393 108.800 0.166 0.000 2.195 208 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.246 208 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.246 208 G C -0.021 175.073 174.900 0.323 0.000 0.984 208 G CA -0.350 44.881 45.100 0.218 0.000 0.633 208 G HN 0.425 nan 8.290 nan 0.000 0.525 209 I N 1.528 122.245 120.570 0.245 0.000 2.321 209 I HA 0.361 4.529 4.170 -0.003 0.000 0.291 209 I C 0.543 176.707 176.117 0.079 0.000 0.998 209 I CA -0.993 60.380 61.300 0.121 0.000 1.227 209 I CB 1.280 39.336 38.000 0.094 0.000 1.368 209 I HN 0.339 nan 8.210 nan 0.000 0.466 210 Q N 6.941 126.633 119.800 -0.181 0.000 2.294 210 Q HA 0.506 4.844 4.340 -0.003 0.000 0.257 210 Q C -1.247 174.726 176.000 -0.045 0.000 0.955 210 Q CA -0.217 55.435 55.803 -0.250 0.000 0.936 210 Q CB 0.906 29.337 28.738 -0.513 0.000 1.188 210 Q HN 0.571 nan 8.270 nan 0.000 0.420 211 I N 3.747 124.356 120.570 0.064 0.000 2.418 211 I HA 0.312 4.480 4.170 -0.003 0.000 0.287 211 I C -0.600 175.605 176.117 0.147 0.000 1.008 211 I CA -0.684 60.682 61.300 0.109 0.000 1.104 211 I CB 2.145 40.238 38.000 0.154 0.000 1.264 211 I HN 0.527 nan 8.210 nan 0.000 0.438 212 T N 6.834 121.444 114.554 0.093 0.000 2.807 212 T HA 0.548 4.897 4.350 -0.003 0.000 0.279 212 T C -0.660 174.095 174.700 0.093 0.000 0.993 212 T CA -0.408 61.743 62.100 0.086 0.000 0.970 212 T CB 1.811 70.696 68.868 0.028 0.000 0.950 212 T HN 0.261 nan 8.240 nan 0.000 0.441 213 L N 3.367 124.664 121.223 0.123 0.000 2.334 213 L HA 0.826 5.164 4.340 -0.003 0.000 0.276 213 L C -0.394 176.560 176.870 0.141 0.000 1.014 213 L CA -0.551 54.343 54.840 0.091 0.000 0.815 213 L CB 1.390 43.470 42.059 0.036 0.000 1.268 213 L HN 0.655 nan 8.230 nan 0.000 0.428 214 R N 2.644 123.224 120.500 0.133 0.000 2.548 214 R HA 0.353 4.691 4.340 -0.003 0.000 0.280 214 R C -1.859 174.542 176.300 0.168 0.000 1.061 214 R CA -0.576 55.621 56.100 0.162 0.000 0.915 214 R CB 1.287 31.630 30.300 0.071 0.000 1.210 214 R HN 0.704 nan 8.270 nan 0.000 0.442 215 D N 2.906 123.425 120.400 0.199 0.000 2.373 215 D HA 0.160 4.798 4.640 -0.003 0.000 0.227 215 D C -0.328 176.003 176.300 0.052 0.000 1.091 215 D CA -0.101 53.987 54.000 0.146 0.000 0.840 215 D CB 1.583 42.464 40.800 0.134 0.000 1.060 215 D HN 0.645 nan 8.370 nan 0.000 0.502 216 E N 2.262 122.486 120.200 0.040 0.000 2.548 216 E HA 0.125 4.473 4.350 -0.003 0.000 0.206 216 E C 1.304 177.915 176.600 0.019 0.000 1.005 216 E CA -0.132 56.277 56.400 0.016 0.000 0.951 216 E CB 0.726 30.427 29.700 0.002 0.000 1.035 216 E HN 0.318 nan 8.360 nan 0.000 0.470 217 R N 0.976 121.497 120.500 0.036 0.000 2.237 217 R HA -0.050 4.289 4.340 -0.003 0.000 0.219 217 R C 0.346 176.662 176.300 0.026 0.000 1.080 217 R CA 0.764 56.890 56.100 0.043 0.000 0.995 217 R CB 0.107 30.445 30.300 0.064 0.000 0.875 217 R HN -0.027 nan 8.270 nan 0.000 0.462 218 D N 0.619 121.026 120.400 0.013 0.000 2.446 218 D HA -0.020 4.619 4.640 -0.003 0.000 0.251 218 D C 0.805 177.102 176.300 -0.005 0.000 1.137 218 D CA -0.191 53.810 54.000 0.003 0.000 0.890 218 D CB 0.947 41.745 40.800 -0.003 0.000 1.071 218 D HN 0.090 nan 8.370 nan 0.000 0.528 219 E N 2.954 123.151 120.200 -0.004 0.000 2.204 219 E HA -0.200 4.149 4.350 -0.003 0.000 0.195 219 E C 0.508 177.101 176.600 -0.012 0.000 0.990 219 E CA 1.077 57.471 56.400 -0.010 0.000 0.821 219 E CB 0.008 29.701 29.700 -0.011 0.000 0.750 219 E HN 0.596 nan 8.360 nan 0.000 0.477 220 E N 0.504 120.698 120.200 -0.011 0.000 2.358 220 E HA -0.038 4.311 4.350 -0.003 0.000 0.195 220 E C 0.255 176.845 176.600 -0.016 0.000 1.010 220 E CA 0.408 56.801 56.400 -0.012 0.000 0.856 220 E CB 0.039 29.733 29.700 -0.010 0.000 0.795 220 E HN 0.090 nan 8.360 nan 0.000 0.504 221 N N 0.379 119.067 118.700 -0.019 0.000 2.640 221 N HA 0.097 4.835 4.740 -0.003 0.000 0.262 221 N C -1.754 173.735 175.510 -0.035 0.000 1.174 221 N CA -0.189 52.845 53.050 -0.027 0.000 0.791 221 N CB 1.083 39.553 38.487 -0.028 0.000 1.279 221 N HN -0.261 nan 8.380 nan 0.000 0.535 222 V N 3.185 123.079 119.914 -0.034 0.000 2.427 222 V HA 0.571 4.689 4.120 -0.003 0.000 0.286 222 V C 0.344 176.409 176.094 -0.048 0.000 1.034 222 V CA -0.700 61.580 62.300 -0.034 0.000 0.893 222 V CB 1.377 33.187 31.823 -0.021 0.000 0.982 222 V HN 0.449 nan 8.190 nan 0.000 0.452 223 R N 3.759 124.218 120.500 -0.067 0.000 2.599 223 R HA 0.596 4.934 4.340 -0.003 0.000 0.295 223 R C -0.999 175.294 176.300 -0.012 0.000 0.963 223 R CA -0.466 55.575 56.100 -0.099 0.000 0.883 223 R CB 2.118 32.259 30.300 -0.265 0.000 1.171 223 R HN 0.947 nan 8.270 nan 0.000 0.450 224 E N 2.862 123.076 120.200 0.024 0.000 2.331 224 E HA 0.287 4.635 4.350 -0.003 0.000 0.275 224 E C -1.595 175.057 176.600 0.086 0.000 0.895 224 E CA -0.598 55.858 56.400 0.093 0.000 0.753 224 E CB 1.926 31.650 29.700 0.040 0.000 1.216 224 E HN 0.504 nan 8.360 nan 0.000 0.434 225 D N 2.061 122.540 120.400 0.131 0.000 2.646 225 D HA 0.262 4.901 4.640 -0.003 0.000 0.245 225 D C -1.392 174.830 176.300 -0.129 0.000 1.099 225 D CA -0.414 53.573 54.000 -0.023 0.000 0.849 225 D CB 2.197 43.053 40.800 0.093 0.000 1.448 225 D HN 0.225 nan 8.370 nan 0.000 0.489 226 S N 2.067 117.559 115.700 -0.346 0.000 2.647 226 S HA 0.508 4.976 4.470 -0.003 0.000 0.300 226 S C -1.584 172.770 174.600 -0.410 0.000 1.129 226 S CA -0.604 57.455 58.200 -0.236 0.000 1.029 226 S CB 0.321 63.451 63.200 -0.116 0.000 1.007 226 S HN 0.255 nan 8.310 nan 0.000 0.484 227 Y N 3.239 123.527 120.300 -0.020 0.000 2.377 227 Y HA 0.599 5.148 4.550 -0.002 0.000 0.339 227 Y C 0.187 176.052 175.900 -0.058 0.000 1.011 227 Y CA -0.788 57.253 58.100 -0.099 0.000 1.093 227 Y CB 1.480 39.924 38.460 -0.026 0.000 1.201 227 Y HN 0.758 nan 8.280 nan 0.000 0.455 228 H N 2.855 121.798 119.070 -0.212 0.000 3.198 228 H HA 0.325 4.879 4.556 -0.003 0.000 0.317 228 H C -2.070 173.131 175.328 -0.212 0.000 1.178 228 H CA -1.411 54.564 56.048 -0.122 0.000 1.609 228 H CB -0.159 29.561 29.762 -0.071 0.000 1.819 228 H HN 0.636 nan 8.280 nan 0.000 0.533 229 Y N 2.062 122.466 120.300 0.174 0.000 2.313 229 Y HA 0.484 5.033 4.550 -0.002 0.000 0.332 229 Y C 1.298 177.155 175.900 -0.072 0.000 1.071 229 Y CA 0.289 58.431 58.100 0.071 0.000 1.169 229 Y CB 0.714 39.275 38.460 0.169 0.000 1.192 229 Y HN 0.740 nan 8.280 nan 0.000 0.487 230 E N 0.000 120.215 120.200 0.024 0.000 2.725 230 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 230 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 230 E CB 0.000 29.673 29.700 -0.044 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440