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 2frh_1_A DATA FIRST_RESID 98 DATA SEQUENCE GSHMAITKIN DCFELLSMVT YADKLKSLIK KEFSISFEEF AVLTYISENK DATA SEQUENCE EKEYYLKDII NHLNYKQPQV VKAVKILSQE DYFDKKRNEH DERTVLILVN DATA SEQUENCE AQQRKKIESL LSRVNKRITE ANNEIEL 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 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 98 G C 0.000 174.886 174.900 -0.023 0.000 0.946 98 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 99 S N -0.240 115.447 115.700 -0.022 0.000 2.536 99 S HA 0.717 5.196 4.470 0.016 0.000 0.287 99 S C -0.712 173.882 174.600 -0.011 0.000 1.101 99 S CA -0.125 58.017 58.200 -0.097 0.000 0.950 99 S CB 1.926 65.023 63.200 -0.171 0.000 1.056 99 S HN 0.985 nan 8.310 nan 0.000 0.481 100 H N -0.115 118.955 119.070 0.000 0.000 4.628 100 H HA -0.131 4.434 4.556 0.015 0.000 0.289 100 H C -0.304 175.032 175.328 0.014 0.000 0.627 100 H CA 0.398 56.451 56.048 0.008 0.000 0.785 100 H CB -0.182 29.584 29.762 0.006 0.000 1.033 100 H HN 0.967 nan 8.280 nan 0.000 0.319 101 M N 3.289 122.987 119.600 0.163 0.000 2.284 101 M HA 0.288 4.778 4.480 0.016 0.000 0.351 101 M C 0.483 176.835 176.300 0.087 0.000 1.443 101 M CA 0.397 55.755 55.300 0.097 0.000 1.031 101 M CB 0.108 32.758 32.600 0.083 0.000 1.893 101 M HN 0.609 nan 8.290 nan 0.000 0.456 102 A N 6.060 128.918 122.820 0.063 0.000 2.406 102 A HA 0.411 4.741 4.320 0.016 0.000 0.243 102 A C -0.139 177.473 177.584 0.047 0.000 1.082 102 A CA -0.486 51.581 52.037 0.050 0.000 0.786 102 A CB 0.198 19.220 19.000 0.037 0.000 1.029 102 A HN 0.796 nan 8.150 nan 0.000 0.495 103 I N 1.603 122.199 120.570 0.043 0.000 2.395 103 I HA 0.183 4.363 4.170 0.016 0.000 0.289 103 I C 0.740 176.878 176.117 0.035 0.000 1.023 103 I CA 0.289 61.616 61.300 0.045 0.000 1.350 103 I CB 0.619 38.648 38.000 0.048 0.000 1.409 103 I HN 0.577 nan 8.210 nan 0.000 0.507 104 T N 6.885 121.459 114.554 0.033 0.000 2.884 104 T HA 0.207 4.566 4.350 0.016 0.000 0.298 104 T C 0.454 175.168 174.700 0.023 0.000 0.998 104 T CA -0.519 61.596 62.100 0.024 0.000 1.124 104 T CB 0.568 69.448 68.868 0.020 0.000 0.931 104 T HN 0.324 nan 8.240 nan 0.000 0.531 105 K N 2.010 122.421 120.400 0.019 0.000 2.202 105 K HA 0.416 4.745 4.320 0.016 0.000 0.264 105 K C 0.268 176.879 176.600 0.017 0.000 1.010 105 K CA -0.499 55.798 56.287 0.017 0.000 0.940 105 K CB 0.282 32.790 32.500 0.014 0.000 0.983 105 K HN 0.529 nan 8.250 nan 0.000 0.475 106 I N -0.723 119.857 120.570 0.017 0.000 2.793 106 I HA 0.421 4.600 4.170 0.016 0.000 0.313 106 I C 0.278 176.407 176.117 0.020 0.000 0.998 106 I CA -0.426 60.885 61.300 0.019 0.000 1.140 106 I CB 1.381 39.391 38.000 0.016 0.000 1.327 106 I HN 0.642 nan 8.210 nan 0.000 0.491 107 N N 0.311 119.027 118.700 0.026 0.000 2.184 107 N HA 0.191 4.941 4.740 0.016 0.000 0.234 107 N C -1.139 174.389 175.510 0.030 0.000 1.282 107 N CA -0.192 52.873 53.050 0.024 0.000 0.877 107 N CB -0.128 38.372 38.487 0.021 0.000 1.184 107 N HN 0.883 nan 8.380 nan 0.000 0.510 108 D N -1.920 118.505 120.400 0.041 0.000 2.622 108 D HA 0.261 4.911 4.640 0.016 0.000 0.255 108 D C 0.504 176.842 176.300 0.064 0.000 1.246 108 D CA -0.556 53.475 54.000 0.053 0.000 0.795 108 D CB 0.870 41.708 40.800 0.064 0.000 1.369 108 D HN -0.121 nan 8.370 nan 0.000 0.425 109 C N -0.326 119.016 119.300 0.070 0.000 2.398 109 C HA -0.119 4.350 4.460 0.016 0.000 0.276 109 C C 2.297 177.337 174.990 0.083 0.000 1.222 109 C CA 0.645 59.703 59.018 0.067 0.000 1.746 109 C CB -1.482 26.300 27.740 0.070 0.000 2.039 109 C HN 0.618 nan 8.230 nan 0.000 0.470 110 F N 1.768 121.718 119.950 0.001 0.000 2.171 110 F HA -0.147 4.389 4.527 0.016 0.000 0.300 110 F C 2.406 178.208 175.800 0.003 0.000 1.090 110 F CA 1.827 59.828 58.000 0.001 0.000 1.293 110 F CB -0.285 38.714 39.000 -0.001 0.000 1.013 110 F HN 0.364 nan 8.300 nan 0.000 0.486 111 E N 0.176 120.415 120.200 0.064 0.000 2.107 111 E HA -0.190 4.170 4.350 0.016 0.000 0.191 111 E C 2.345 178.905 176.600 -0.066 0.000 0.982 111 E CA 0.912 57.307 56.400 -0.008 0.000 0.809 111 E CB -0.311 29.421 29.700 0.053 0.000 0.756 111 E HN 0.455 nan 8.360 nan 0.000 0.459 112 L N 1.104 122.301 121.223 -0.043 0.000 1.994 112 L HA -0.187 4.162 4.340 0.016 0.000 0.208 112 L C 2.518 179.337 176.870 -0.086 0.000 1.071 112 L CA 1.029 55.843 54.840 -0.044 0.000 0.745 112 L CB -0.220 41.825 42.059 -0.023 0.000 0.892 112 L HN 0.219 nan 8.230 nan 0.000 0.431 113 L N -0.278 120.864 121.223 -0.135 0.000 2.013 113 L HA -0.241 4.109 4.340 0.016 0.000 0.212 113 L C 2.559 179.306 176.870 -0.206 0.000 1.073 113 L CA 2.231 56.967 54.840 -0.174 0.000 0.753 113 L CB -0.729 41.194 42.059 -0.227 0.000 0.890 113 L HN 0.196 nan 8.230 nan 0.000 0.432 114 S N -0.665 114.852 115.700 -0.305 0.000 2.356 114 S HA -0.255 4.225 4.470 0.016 0.000 0.223 114 S C 1.954 176.511 174.600 -0.070 0.000 1.032 114 S CA 1.778 59.839 58.200 -0.232 0.000 1.005 114 S CB -0.490 62.545 63.200 -0.275 0.000 0.867 114 S HN 0.601 nan 8.310 nan 0.000 0.449 115 M N 1.382 120.955 119.600 -0.045 0.000 2.080 115 M HA -0.132 4.358 4.480 0.016 0.000 0.260 115 M C 1.928 178.254 176.300 0.042 0.000 1.068 115 M CA 1.558 56.883 55.300 0.043 0.000 1.109 115 M CB -0.323 32.292 32.600 0.025 0.000 1.342 115 M HN 0.159 nan 8.290 nan 0.000 0.405 116 V N 0.229 120.130 119.914 -0.021 0.000 2.343 116 V HA -0.260 3.869 4.120 0.016 0.000 0.247 116 V C 2.282 178.346 176.094 -0.050 0.000 1.051 116 V CA 2.325 64.597 62.300 -0.046 0.000 1.036 116 V CB -1.155 30.632 31.823 -0.059 0.000 0.654 116 V HN 0.582 nan 8.190 nan 0.000 0.451 117 T N -0.623 113.908 114.554 -0.038 0.000 2.652 117 T HA -0.273 4.086 4.350 0.016 0.000 0.267 117 T C 1.788 176.496 174.700 0.014 0.000 1.039 117 T CA 2.346 64.430 62.100 -0.027 0.000 1.153 117 T CB -0.432 68.415 68.868 -0.035 0.000 0.863 117 T HN 0.581 nan 8.240 nan 0.000 0.428 118 Y N 2.143 122.398 120.300 -0.075 0.000 2.181 118 Y HA -0.012 4.547 4.550 0.014 0.000 0.288 118 Y C 2.482 178.346 175.900 -0.060 0.000 1.146 118 Y CA 0.790 58.856 58.100 -0.056 0.000 1.164 118 Y CB -0.842 37.591 38.460 -0.046 0.000 0.982 118 Y HN 0.173 nan 8.280 nan 0.000 0.515 119 A N -0.052 122.630 122.820 -0.230 0.000 1.930 119 A HA -0.141 4.189 4.320 0.016 0.000 0.217 119 A C 1.946 179.344 177.584 -0.310 0.000 1.175 119 A CA 1.769 53.606 52.037 -0.334 0.000 0.627 119 A CB -0.744 18.145 19.000 -0.185 0.000 0.815 119 A HN 0.506 nan 8.150 nan 0.000 0.443 120 D N -0.037 120.234 120.400 -0.215 0.000 2.117 120 D HA -0.112 4.538 4.640 0.016 0.000 0.197 120 D C 1.931 178.121 176.300 -0.183 0.000 0.987 120 D CA 1.291 55.174 54.000 -0.196 0.000 0.829 120 D CB -0.228 40.495 40.800 -0.128 0.000 0.961 120 D HN 0.480 nan 8.370 nan 0.000 0.460 121 K N 0.258 120.564 120.400 -0.156 0.000 2.032 121 K HA -0.062 4.267 4.320 0.016 0.000 0.209 121 K C 2.317 178.825 176.600 -0.154 0.000 1.048 121 K CA 0.680 56.896 56.287 -0.119 0.000 0.927 121 K CB -0.175 32.287 32.500 -0.063 0.000 0.712 121 K HN 0.151 nan 8.250 nan 0.000 0.441 122 L N 1.106 122.179 121.223 -0.251 0.000 2.083 122 L HA -0.185 4.165 4.340 0.016 0.000 0.209 122 L C 2.340 179.088 176.870 -0.203 0.000 1.083 122 L CA 1.250 55.951 54.840 -0.232 0.000 0.752 122 L CB -0.377 41.478 42.059 -0.340 0.000 0.899 122 L HN 0.183 nan 8.230 nan 0.000 0.433 123 K N 0.130 120.367 120.400 -0.273 0.000 2.001 123 K HA -0.148 4.182 4.320 0.016 0.000 0.208 123 K C 2.400 178.911 176.600 -0.148 0.000 1.048 123 K CA 1.784 57.889 56.287 -0.304 0.000 0.932 123 K CB -0.252 31.909 32.500 -0.565 0.000 0.715 123 K HN 0.360 nan 8.250 nan 0.000 0.437 124 S N 1.471 117.093 115.700 -0.130 0.000 2.382 124 S HA -0.133 4.346 4.470 0.016 0.000 0.228 124 S C 2.113 176.696 174.600 -0.029 0.000 1.027 124 S CA 0.892 59.052 58.200 -0.066 0.000 0.991 124 S CB -0.564 62.598 63.200 -0.062 0.000 0.823 124 S HN 0.175 nan 8.310 nan 0.000 0.469 125 L N 0.759 121.962 121.223 -0.032 0.000 2.005 125 L HA 0.010 4.360 4.340 0.016 0.000 0.207 125 L C 2.690 179.605 176.870 0.075 0.000 1.072 125 L CA 1.514 56.361 54.840 0.012 0.000 0.744 125 L CB -0.520 41.545 42.059 0.010 0.000 0.895 125 L HN 0.304 nan 8.230 nan 0.000 0.433 126 I N -0.322 120.274 120.570 0.043 0.000 2.248 126 I HA -0.355 3.825 4.170 0.016 0.000 0.248 126 I C 2.481 178.683 176.117 0.142 0.000 1.107 126 I CA 1.474 62.823 61.300 0.081 0.000 1.373 126 I CB -0.280 37.573 38.000 -0.244 0.000 1.055 126 I HN 0.281 nan 8.210 nan 0.000 0.418 127 K N 0.599 121.040 120.400 0.068 0.000 2.007 127 K HA -0.173 4.157 4.320 0.016 0.000 0.206 127 K C 2.116 178.760 176.600 0.073 0.000 1.047 127 K CA 1.011 57.343 56.287 0.075 0.000 0.937 127 K CB -0.206 32.322 32.500 0.048 0.000 0.718 127 K HN 0.151 nan 8.250 nan 0.000 0.438 128 K N 1.792 122.219 120.400 0.044 0.000 1.980 128 K HA -0.182 4.148 4.320 0.016 0.000 0.223 128 K C 0.477 177.084 176.600 0.012 0.000 1.052 128 K CA 1.571 57.870 56.287 0.020 0.000 0.974 128 K CB -0.044 32.459 32.500 0.005 0.000 0.734 128 K HN 0.131 nan 8.250 nan 0.000 0.447 129 E N -1.185 119.017 120.200 0.003 0.000 2.397 129 E HA 0.036 4.395 4.350 0.016 0.000 0.254 129 E C 0.276 176.869 176.600 -0.013 0.000 1.231 129 E CA 0.204 56.527 56.400 -0.128 0.000 0.954 129 E CB 0.165 29.710 29.700 -0.258 0.000 1.024 129 E HN 0.273 nan 8.360 nan 0.000 0.481 130 F N -0.645 119.309 119.950 0.008 0.000 2.789 130 F HA -0.346 4.187 4.527 0.011 0.000 0.452 130 F C 0.924 176.735 175.800 0.018 0.000 0.569 130 F CA 1.028 59.038 58.000 0.017 0.000 0.885 130 F CB -2.481 36.525 39.000 0.010 0.000 1.571 130 F HN 0.461 nan 8.300 nan 0.000 0.273 131 S N 0.127 115.913 115.700 0.144 0.000 3.461 131 S HA -0.127 4.352 4.470 0.016 0.000 0.283 131 S C -0.375 174.289 174.600 0.107 0.000 0.830 131 S CA 0.755 59.012 58.200 0.094 0.000 1.374 131 S CB -1.301 61.931 63.200 0.053 0.000 1.264 131 S HN 0.943 nan 8.310 nan 0.000 0.466 132 I N 1.160 121.791 120.570 0.101 0.000 2.787 132 I HA 0.482 4.662 4.170 0.016 0.000 0.294 132 I C 0.157 176.309 176.117 0.059 0.000 1.365 132 I CA -0.304 61.039 61.300 0.072 0.000 1.029 132 I CB 2.056 40.096 38.000 0.068 0.000 1.313 132 I HN 0.811 nan 8.210 nan 0.000 0.431 133 S N 4.804 120.528 115.700 0.041 0.000 2.600 133 S HA 0.225 4.705 4.470 0.016 0.000 0.265 133 S C 0.705 175.345 174.600 0.066 0.000 1.325 133 S CA -0.222 58.011 58.200 0.056 0.000 1.002 133 S CB 0.924 64.140 63.200 0.028 0.000 0.921 133 S HN 0.613 nan 8.310 nan 0.000 0.554 134 F N 2.015 121.928 119.950 -0.061 0.000 2.234 134 F HA -0.020 4.516 4.527 0.015 0.000 0.299 134 F C 2.475 178.165 175.800 -0.184 0.000 1.087 134 F CA 1.622 59.591 58.000 -0.052 0.000 1.340 134 F CB -0.307 38.686 39.000 -0.011 0.000 1.031 134 F HN 0.762 nan 8.300 nan 0.000 0.500 135 E N 0.082 120.086 120.200 -0.326 0.000 2.110 135 E HA -0.231 4.129 4.350 0.016 0.000 0.193 135 E C 1.821 178.224 176.600 -0.328 0.000 0.988 135 E CA 1.493 57.539 56.400 -0.590 0.000 0.804 135 E CB -0.903 28.533 29.700 -0.440 0.000 0.745 135 E HN 0.541 nan 8.360 nan 0.000 0.458 136 E N 0.192 120.281 120.200 -0.184 0.000 2.110 136 E HA -0.128 4.231 4.350 0.016 0.000 0.193 136 E C 1.825 178.313 176.600 -0.186 0.000 0.988 136 E CA 0.854 57.173 56.400 -0.135 0.000 0.804 136 E CB -0.305 29.349 29.700 -0.077 0.000 0.745 136 E HN 0.197 nan 8.360 nan 0.000 0.458 137 F N 1.580 121.291 119.950 -0.398 0.000 2.113 137 F HA -0.130 4.405 4.527 0.013 0.000 0.297 137 F C 2.220 177.727 175.800 -0.489 0.000 1.103 137 F CA 1.429 59.128 58.000 -0.501 0.000 1.248 137 F CB -0.409 38.138 39.000 -0.756 0.000 0.999 137 F HN -0.063 nan 8.300 nan 0.000 0.475 138 A N -0.212 122.275 122.820 -0.555 0.000 1.933 138 A HA -0.116 4.214 4.320 0.016 0.000 0.218 138 A C 2.318 179.719 177.584 -0.305 0.000 1.175 138 A CA 1.953 53.723 52.037 -0.446 0.000 0.628 138 A CB -1.367 17.463 19.000 -0.283 0.000 0.814 138 A HN 0.293 nan 8.150 nan 0.000 0.444 139 V N 0.136 119.886 119.914 -0.274 0.000 2.307 139 V HA -0.227 3.902 4.120 0.016 0.000 0.245 139 V C 2.563 178.530 176.094 -0.212 0.000 1.045 139 V CA 1.813 63.991 62.300 -0.203 0.000 1.024 139 V CB -0.700 31.024 31.823 -0.165 0.000 0.651 139 V HN 0.570 nan 8.190 nan 0.000 0.449 140 L N 0.535 121.595 121.223 -0.271 0.000 2.042 140 L HA -0.199 4.151 4.340 0.016 0.000 0.210 140 L C 2.805 179.476 176.870 -0.332 0.000 1.076 140 L CA 2.318 56.983 54.840 -0.291 0.000 0.749 140 L CB -1.067 40.781 42.059 -0.351 0.000 0.893 140 L HN 0.604 nan 8.230 nan 0.000 0.432 141 T N -3.046 111.220 114.554 -0.480 0.000 2.985 141 T HA -0.244 4.116 4.350 0.016 0.000 0.266 141 T C 1.823 176.369 174.700 -0.258 0.000 1.076 141 T CA 0.767 62.605 62.100 -0.436 0.000 1.135 141 T CB -0.457 68.011 68.868 -0.667 0.000 0.890 141 T HN 0.377 nan 8.240 nan 0.000 0.480 142 Y N 1.525 121.653 120.300 -0.288 0.000 2.181 142 Y HA 0.087 4.647 4.550 0.017 0.000 0.288 142 Y C 2.052 177.848 175.900 -0.173 0.000 1.146 142 Y CA 1.124 59.117 58.100 -0.179 0.000 1.164 142 Y CB -0.359 38.006 38.460 -0.157 0.000 0.982 142 Y HN 0.209 nan 8.280 nan 0.000 0.515 143 I N -0.925 119.525 120.570 -0.199 0.000 2.226 143 I HA -0.329 3.850 4.170 0.016 0.000 0.245 143 I C 2.722 178.721 176.117 -0.196 0.000 1.100 143 I CA 1.752 62.836 61.300 -0.359 0.000 1.374 143 I CB -0.526 37.205 38.000 -0.449 0.000 1.057 143 I HN 0.223 nan 8.210 nan 0.000 0.413 144 S N -0.079 115.518 115.700 -0.172 0.000 2.423 144 S HA -0.156 4.323 4.470 0.016 0.000 0.231 144 S C 1.966 176.511 174.600 -0.091 0.000 1.014 144 S CA 1.138 59.276 58.200 -0.102 0.000 0.965 144 S CB -0.120 63.015 63.200 -0.109 0.000 0.785 144 S HN 0.321 nan 8.310 nan 0.000 0.495 145 E N 1.637 121.742 120.200 -0.157 0.000 2.076 145 E HA 0.060 4.420 4.350 0.016 0.000 0.190 145 E C 0.207 176.727 176.600 -0.133 0.000 0.979 145 E CA 0.655 56.980 56.400 -0.125 0.000 0.807 145 E CB -0.192 29.409 29.700 -0.165 0.000 0.761 145 E HN 0.528 nan 8.360 nan 0.000 0.454 146 N N 2.054 120.624 118.700 -0.216 0.000 3.228 146 N HA 0.094 4.843 4.740 0.016 0.000 0.289 146 N C -0.765 174.771 175.510 0.044 0.000 1.419 146 N CA -0.077 52.902 53.050 -0.119 0.000 1.088 146 N CB 0.676 39.029 38.487 -0.223 0.000 1.357 146 N HN -0.073 nan 8.380 nan 0.000 0.504 147 K N 0.988 121.409 120.400 0.035 0.000 2.569 147 K HA -0.042 4.287 4.320 0.016 0.000 0.280 147 K C 0.296 176.918 176.600 0.037 0.000 0.984 147 K CA 0.849 57.191 56.287 0.091 0.000 1.064 147 K CB 0.391 32.912 32.500 0.035 0.000 0.866 147 K HN 0.395 nan 8.250 nan 0.000 0.492 148 E N 0.608 120.832 120.200 0.040 0.000 2.435 148 E HA 0.233 4.593 4.350 0.016 0.000 0.277 148 E C -0.559 175.946 176.600 -0.158 0.000 1.106 148 E CA -0.685 55.548 56.400 -0.278 0.000 0.868 148 E CB 0.883 30.020 29.700 -0.938 0.000 1.454 148 E HN 0.251 nan 8.360 nan 0.000 0.452 149 K N 0.002 120.281 120.400 -0.201 0.000 2.399 149 K HA 0.188 4.517 4.320 0.016 0.000 0.196 149 K C -0.633 175.931 176.600 -0.060 0.000 1.117 149 K CA 0.546 56.804 56.287 -0.049 0.000 0.965 149 K CB 0.612 33.093 32.500 -0.033 0.000 0.983 149 K HN 0.361 nan 8.250 nan 0.000 0.531 150 E N 0.155 120.221 120.200 -0.223 0.000 2.246 150 E HA 0.394 4.753 4.350 0.016 0.000 0.266 150 E C -1.191 175.250 176.600 -0.266 0.000 0.880 150 E CA -0.726 55.587 56.400 -0.145 0.000 0.762 150 E CB 0.760 30.407 29.700 -0.089 0.000 1.180 150 E HN -0.097 nan 8.360 nan 0.000 0.416 151 Y N 1.191 121.497 120.300 0.009 0.000 2.446 151 Y HA 0.441 5.000 4.550 0.016 0.000 0.345 151 Y C -0.846 175.080 175.900 0.043 0.000 0.984 151 Y CA -1.224 56.923 58.100 0.080 0.000 1.058 151 Y CB 1.485 39.942 38.460 -0.006 0.000 1.220 151 Y HN 0.449 nan 8.280 nan 0.000 0.455 152 Y N 3.385 123.723 120.300 0.064 0.000 2.425 152 Y HA 0.135 4.694 4.550 0.016 0.000 0.347 152 Y C 1.050 176.922 175.900 -0.047 0.000 0.976 152 Y CA -1.014 57.081 58.100 -0.008 0.000 1.190 152 Y CB 0.775 39.215 38.460 -0.033 0.000 1.136 152 Y HN 0.668 nan 8.280 nan 0.000 0.517 153 L N 3.187 124.429 121.223 0.033 0.000 2.351 153 L HA -0.218 4.131 4.340 0.016 0.000 0.220 153 L C 2.179 179.028 176.870 -0.035 0.000 1.127 153 L CA 1.761 56.580 54.840 -0.034 0.000 0.786 153 L CB -0.440 41.596 42.059 -0.038 0.000 0.914 153 L HN 0.682 nan 8.230 nan 0.000 0.443 154 K N -0.636 119.778 120.400 0.022 0.000 1.984 154 K HA -0.177 4.153 4.320 0.016 0.000 0.209 154 K C 1.672 178.222 176.600 -0.083 0.000 1.046 154 K CA 1.765 58.051 56.287 -0.003 0.000 0.934 154 K CB -0.221 32.310 32.500 0.052 0.000 0.717 154 K HN 0.385 nan 8.250 nan 0.000 0.438 155 D N 1.180 121.513 120.400 -0.112 0.000 2.092 155 D HA -0.204 4.445 4.640 0.016 0.000 0.193 155 D C 2.124 178.120 176.300 -0.507 0.000 0.994 155 D CA 1.499 55.303 54.000 -0.327 0.000 0.828 155 D CB -0.392 40.227 40.800 -0.301 0.000 0.963 155 D HN 0.316 nan 8.370 nan 0.000 0.450 156 I N 1.168 121.473 120.570 -0.440 0.000 2.113 156 I HA -0.298 3.881 4.170 0.016 0.000 0.242 156 I C 2.563 178.443 176.117 -0.396 0.000 1.064 156 I CA 1.099 62.023 61.300 -0.625 0.000 1.320 156 I CB -0.334 37.404 38.000 -0.436 0.000 1.028 156 I HN -0.018 nan 8.210 nan 0.000 0.406 157 I N 0.528 120.966 120.570 -0.220 0.000 2.286 157 I HA -0.294 3.886 4.170 0.016 0.000 0.248 157 I C 2.251 178.323 176.117 -0.075 0.000 1.115 157 I CA 1.205 62.440 61.300 -0.109 0.000 1.392 157 I CB -0.636 37.328 38.000 -0.061 0.000 1.065 157 I HN 0.349 nan 8.210 nan 0.000 0.418 158 N N 0.484 119.124 118.700 -0.100 0.000 2.080 158 N HA -0.166 4.583 4.740 0.016 0.000 0.189 158 N C 1.750 177.323 175.510 0.105 0.000 1.036 158 N CA 1.476 54.523 53.050 -0.004 0.000 0.846 158 N CB -0.535 37.951 38.487 -0.002 0.000 1.015 158 N HN 0.564 nan 8.380 nan 0.000 0.423 159 H N -0.108 118.890 119.070 -0.120 0.000 2.546 159 H HA 0.124 4.690 4.556 0.016 0.000 0.277 159 H C 0.498 175.793 175.328 -0.056 0.000 1.004 159 H CA -0.092 55.908 56.048 -0.079 0.000 1.231 159 H CB 0.414 30.127 29.762 -0.081 0.000 1.382 159 H HN 0.062 nan 8.280 nan 0.000 0.580 160 L N 0.496 121.743 121.223 0.041 0.000 2.331 160 L HA 0.248 4.597 4.340 0.016 0.000 0.268 160 L C 0.496 177.419 176.870 0.089 0.000 1.015 160 L CA -0.662 54.237 54.840 0.099 0.000 0.807 160 L CB 1.120 43.246 42.059 0.112 0.000 1.293 160 L HN 0.155 nan 8.230 nan 0.000 0.451 161 N N 0.437 119.180 118.700 0.071 0.000 2.660 161 N HA 0.186 4.936 4.740 0.016 0.000 0.316 161 N C -0.710 174.629 175.510 -0.286 0.000 1.774 161 N CA 0.077 53.066 53.050 -0.102 0.000 0.946 161 N CB 0.720 39.108 38.487 -0.164 0.000 1.322 161 N HN 0.518 nan 8.380 nan 0.000 0.492 162 Y N 0.244 120.556 120.300 0.019 0.000 2.588 162 Y HA 0.234 4.793 4.550 0.016 0.000 0.247 162 Y C -0.027 175.882 175.900 0.015 0.000 1.157 162 Y CA -0.327 57.789 58.100 0.027 0.000 1.215 162 Y CB 0.614 39.097 38.460 0.038 0.000 1.245 162 Y HN -0.157 nan 8.280 nan 0.000 0.534 163 K N 0.777 121.240 120.400 0.105 0.000 7.265 163 K HA -0.212 4.117 4.320 0.016 0.000 0.656 163 K C 0.546 177.187 176.600 0.069 0.000 2.578 163 K CA 0.414 56.741 56.287 0.067 0.000 1.945 163 K CB -0.360 32.173 32.500 0.055 0.000 2.193 163 K HN 0.552 nan 8.250 nan 0.000 0.248 164 Q N 2.385 122.209 119.800 0.040 0.000 2.082 164 Q HA -0.230 4.119 4.340 0.016 0.000 0.211 164 Q C -0.852 175.167 176.000 0.033 0.000 1.002 164 Q CA 2.388 58.208 55.803 0.028 0.000 0.868 164 Q CB -0.524 28.224 28.738 0.017 0.000 0.931 164 Q HN 0.481 nan 8.270 nan 0.000 0.414 165 P HA -0.240 nan 4.420 nan 0.000 0.217 165 P C 1.037 178.360 177.300 0.039 0.000 1.162 165 P CA 1.673 64.794 63.100 0.035 0.000 0.901 165 P CB -0.086 31.635 31.700 0.036 0.000 0.793 166 Q N -1.150 118.684 119.800 0.057 0.000 2.123 166 Q HA -0.069 4.281 4.340 0.016 0.000 0.199 166 Q C 2.114 178.129 176.000 0.026 0.000 0.966 166 Q CA 1.089 56.925 55.803 0.055 0.000 0.845 166 Q CB -0.607 28.193 28.738 0.103 0.000 0.907 166 Q HN 0.134 nan 8.270 nan 0.000 0.439 167 V N 0.400 120.334 119.914 0.032 0.000 2.237 167 V HA -0.231 3.899 4.120 0.016 0.000 0.245 167 V C 2.269 178.363 176.094 -0.000 0.000 1.046 167 V CA 1.552 63.850 62.300 -0.004 0.000 1.007 167 V CB -0.621 31.202 31.823 0.000 0.000 0.638 167 V HN 0.162 nan 8.190 nan 0.000 0.445 168 V N 0.192 120.113 119.914 0.012 0.000 2.392 168 V HA -0.321 3.809 4.120 0.016 0.000 0.249 168 V C 2.446 178.559 176.094 0.032 0.000 1.059 168 V CA 2.402 64.715 62.300 0.021 0.000 1.051 168 V CB -0.795 31.040 31.823 0.020 0.000 0.658 168 V HN 0.591 nan 8.190 nan 0.000 0.455 169 K N 0.252 120.667 120.400 0.025 0.000 2.097 169 K HA -0.173 4.157 4.320 0.016 0.000 0.206 169 K C 2.149 178.764 176.600 0.025 0.000 1.049 169 K CA 1.568 57.870 56.287 0.025 0.000 0.933 169 K CB -0.261 32.253 32.500 0.023 0.000 0.717 169 K HN 0.447 nan 8.250 nan 0.000 0.442 170 A N 0.506 123.336 122.820 0.018 0.000 1.872 170 A HA -0.052 4.278 4.320 0.016 0.000 0.214 170 A C 2.206 179.836 177.584 0.077 0.000 1.187 170 A CA 1.265 53.311 52.037 0.016 0.000 0.614 170 A CB -0.552 18.427 19.000 -0.034 0.000 0.826 170 A HN 0.144 nan 8.150 nan 0.000 0.442 171 V N 0.586 120.569 119.914 0.115 0.000 2.282 171 V HA -0.338 3.792 4.120 0.016 0.000 0.249 171 V C 2.516 178.740 176.094 0.216 0.000 1.057 171 V CA 2.553 65.020 62.300 0.278 0.000 1.032 171 V CB -0.792 31.135 31.823 0.173 0.000 0.645 171 V HN 0.693 nan 8.190 nan 0.000 0.447 172 K N 0.071 120.535 120.400 0.107 0.000 2.000 172 K HA -0.232 4.097 4.320 0.016 0.000 0.218 172 K C 2.067 178.672 176.600 0.008 0.000 1.053 172 K CA 2.401 58.720 56.287 0.054 0.000 0.946 172 K CB -0.377 32.145 32.500 0.037 0.000 0.723 172 K HN 0.429 nan 8.250 nan 0.000 0.446 173 I N 1.197 121.773 120.570 0.010 0.000 2.127 173 I HA -0.344 3.836 4.170 0.016 0.000 0.241 173 I C 2.380 178.474 176.117 -0.038 0.000 1.075 173 I CA 1.386 62.683 61.300 -0.005 0.000 1.334 173 I CB -0.435 37.572 38.000 0.012 0.000 1.040 173 I HN 0.233 nan 8.210 nan 0.000 0.405 174 L N 0.040 121.234 121.223 -0.049 0.000 2.081 174 L HA -0.274 4.076 4.340 0.016 0.000 0.212 174 L C 2.770 179.361 176.870 -0.464 0.000 1.080 174 L CA 1.527 56.283 54.840 -0.139 0.000 0.754 174 L CB -0.642 41.333 42.059 -0.139 0.000 0.893 174 L HN 0.298 nan 8.230 nan 0.000 0.433 175 S N -0.643 114.745 115.700 -0.520 0.000 2.368 175 S HA -0.225 4.255 4.470 0.016 0.000 0.225 175 S C 1.957 176.408 174.600 -0.248 0.000 1.030 175 S CA 1.447 59.365 58.200 -0.471 0.000 0.999 175 S CB -0.043 63.076 63.200 -0.135 0.000 0.844 175 S HN 0.485 nan 8.310 nan 0.000 0.459 176 Q N 0.343 120.054 119.800 -0.150 0.000 2.046 176 Q HA -0.066 4.283 4.340 0.016 0.000 0.200 176 Q C 2.026 177.947 176.000 -0.132 0.000 0.975 176 Q CA 1.241 56.982 55.803 -0.103 0.000 0.836 176 Q CB -0.280 28.422 28.738 -0.060 0.000 0.896 176 Q HN 0.508 nan 8.270 nan 0.000 0.428 177 E N 0.908 121.028 120.200 -0.133 0.000 2.396 177 E HA -0.177 4.182 4.350 0.016 0.000 0.200 177 E C -0.147 176.235 176.600 -0.362 0.000 1.023 177 E CA 0.933 57.223 56.400 -0.184 0.000 0.857 177 E CB -0.273 29.409 29.700 -0.030 0.000 0.775 177 E HN 0.319 nan 8.360 nan 0.000 0.525 178 D N -1.793 118.420 120.400 -0.313 0.000 2.737 178 D HA -0.213 4.437 4.640 0.016 0.000 0.243 178 D C -0.227 175.853 176.300 -0.368 0.000 1.109 178 D CA 0.290 54.112 54.000 -0.297 0.000 0.702 178 D CB -1.492 39.176 40.800 -0.221 0.000 1.068 178 D HN 0.219 nan 8.370 nan 0.000 0.432 179 Y N -0.185 119.923 120.300 -0.320 0.000 2.476 179 Y HA 0.262 4.820 4.550 0.014 0.000 0.283 179 Y C 0.797 176.677 175.900 -0.032 0.000 1.109 179 Y CA 1.023 59.010 58.100 -0.189 0.000 1.246 179 Y CB 0.367 38.699 38.460 -0.214 0.000 1.068 179 Y HN 0.239 nan 8.280 nan 0.000 0.552 180 F N -3.790 116.231 119.950 0.119 0.000 2.672 180 F HA 0.404 4.940 4.527 0.015 0.000 0.311 180 F C -0.164 175.663 175.800 0.046 0.000 1.113 180 F CA -1.778 56.267 58.000 0.074 0.000 0.996 180 F CB 0.680 39.718 39.000 0.064 0.000 1.286 180 F HN -0.277 nan 8.300 nan 0.000 0.441 181 D N 1.260 121.800 120.400 0.232 0.000 2.119 181 D HA -0.074 4.576 4.640 0.016 0.000 0.199 181 D C 0.023 176.438 176.300 0.193 0.000 0.987 181 D CA 2.145 56.226 54.000 0.135 0.000 0.858 181 D CB -0.046 40.813 40.800 0.097 0.000 1.008 181 D HN 0.705 nan 8.370 nan 0.000 0.450 182 K N 0.358 120.889 120.400 0.218 0.000 7.265 182 K HA -0.189 4.140 4.320 0.016 0.000 0.656 182 K C -1.640 175.018 176.600 0.095 0.000 2.578 182 K CA 0.714 57.111 56.287 0.183 0.000 1.945 182 K CB -0.412 32.286 32.500 0.331 0.000 2.193 182 K HN 0.318 nan 8.250 nan 0.000 0.248 183 K N 3.680 124.111 120.400 0.051 0.000 2.482 183 K HA 0.359 4.688 4.320 0.016 0.000 0.251 183 K C 0.143 176.747 176.600 0.008 0.000 0.936 183 K CA -1.093 55.209 56.287 0.023 0.000 0.791 183 K CB 2.156 34.660 32.500 0.007 0.000 1.213 183 K HN 0.535 nan 8.250 nan 0.000 0.428 184 R N 1.113 121.619 120.500 0.011 0.000 2.743 184 R HA 0.304 4.654 4.340 0.016 0.000 0.167 184 R C 0.080 176.374 176.300 -0.011 0.000 0.873 184 R CA 0.371 56.474 56.100 0.004 0.000 1.366 184 R CB 0.350 30.659 30.300 0.014 0.000 0.940 184 R HN 0.715 nan 8.270 nan 0.000 0.545 185 N N -1.499 117.199 118.700 -0.004 0.000 3.157 185 N HA 0.155 4.905 4.740 0.016 0.000 0.291 185 N C -0.519 175.015 175.510 0.039 0.000 1.515 185 N CA -0.504 52.538 53.050 -0.012 0.000 0.807 185 N CB 1.200 39.659 38.487 -0.046 0.000 1.672 185 N HN 0.451 nan 8.380 nan 0.000 0.592 186 E N -1.235 119.025 120.200 0.101 0.000 2.536 186 E HA 0.083 4.442 4.350 0.016 0.000 0.220 186 E C 0.045 176.828 176.600 0.305 0.000 0.876 186 E CA 0.617 57.136 56.400 0.198 0.000 1.190 186 E CB 0.476 30.337 29.700 0.268 0.000 1.191 186 E HN 0.730 nan 8.360 nan 0.000 0.557 187 H N -1.959 117.111 119.070 0.000 0.000 5.115 187 H HA 0.070 4.636 4.556 0.016 0.000 0.222 187 H C 0.088 175.416 175.328 -0.000 0.000 1.300 187 H CA 0.725 56.774 56.048 0.001 0.000 0.362 187 H CB -0.886 28.877 29.762 0.001 0.000 1.596 187 H HN -0.016 nan 8.280 nan 0.000 0.395 188 D N 0.573 120.687 120.400 -0.477 0.000 2.911 188 D HA -0.325 4.325 4.640 0.016 0.000 0.201 188 D C 0.473 176.699 176.300 -0.123 0.000 1.109 188 D CA 2.856 56.647 54.000 -0.350 0.000 0.986 188 D CB -1.575 38.955 40.800 -0.451 0.000 1.078 188 D HN 0.606 nan 8.370 nan 0.000 0.384 189 E N -2.816 117.346 120.200 -0.062 0.000 3.449 189 E HA -0.338 4.022 4.350 0.016 0.000 0.289 189 E C 1.065 177.646 176.600 -0.031 0.000 0.870 189 E CA 1.469 57.855 56.400 -0.023 0.000 0.946 189 E CB -1.391 28.308 29.700 -0.002 0.000 1.476 189 E HN 0.608 nan 8.360 nan 0.000 0.466 190 R N 0.664 121.128 120.500 -0.061 0.000 2.357 190 R HA 0.028 4.378 4.340 0.016 0.000 0.202 190 R C -0.263 176.009 176.300 -0.047 0.000 1.047 190 R CA 1.177 57.243 56.100 -0.057 0.000 1.034 190 R CB -0.647 29.597 30.300 -0.094 0.000 0.875 190 R HN 0.181 nan 8.270 nan 0.000 0.473 191 T N 0.359 114.893 114.554 -0.034 0.000 2.910 191 T HA -0.173 4.187 4.350 0.016 0.000 0.459 191 T C -0.405 174.279 174.700 -0.027 0.000 0.777 191 T CA 0.785 62.873 62.100 -0.020 0.000 2.387 191 T CB -1.676 67.188 68.868 -0.006 0.000 1.610 191 T HN 0.275 nan 8.240 nan 0.000 0.515 192 V N -0.098 119.795 119.914 -0.035 0.000 3.648 192 V HA -0.235 3.895 4.120 0.016 0.000 0.521 192 V C 0.064 176.116 176.094 -0.070 0.000 0.682 192 V CA 0.419 62.698 62.300 -0.035 0.000 2.077 192 V CB -0.227 31.591 31.823 -0.008 0.000 2.491 192 V HN 0.773 nan 8.190 nan 0.000 0.514 193 L N 4.363 125.541 121.223 -0.074 0.000 2.555 193 L HA 0.557 4.907 4.340 0.016 0.000 0.264 193 L C -0.325 176.517 176.870 -0.048 0.000 0.972 193 L CA -0.432 54.332 54.840 -0.126 0.000 0.876 193 L CB 1.773 43.703 42.059 -0.215 0.000 1.216 193 L HN 0.562 nan 8.230 nan 0.000 0.415 194 I N 4.313 124.866 120.570 -0.028 0.000 2.471 194 I HA 0.226 4.406 4.170 0.016 0.000 0.286 194 I C -0.348 175.826 176.117 0.095 0.000 1.079 194 I CA 0.038 61.337 61.300 -0.001 0.000 1.398 194 I CB 0.719 38.562 38.000 -0.260 0.000 1.403 194 I HN 0.373 nan 8.210 nan 0.000 0.530 195 L N 7.401 128.714 121.223 0.149 0.000 2.356 195 L HA 0.547 4.897 4.340 0.016 0.000 0.277 195 L C -0.594 176.412 176.870 0.227 0.000 0.996 195 L CA -0.759 54.176 54.840 0.159 0.000 0.822 195 L CB 2.110 44.226 42.059 0.095 0.000 1.256 195 L HN 0.328 nan 8.230 nan 0.000 0.413 196 V N 4.874 124.928 119.914 0.234 0.000 2.357 196 V HA 0.218 4.348 4.120 0.016 0.000 0.281 196 V C 0.562 176.750 176.094 0.157 0.000 1.015 196 V CA -0.522 61.920 62.300 0.236 0.000 0.827 196 V CB 0.982 32.975 31.823 0.283 0.000 1.018 196 V HN 0.958 nan 8.190 nan 0.000 0.432 197 N N 5.977 124.746 118.700 0.115 0.000 1.998 197 N HA -0.063 4.686 4.740 0.016 0.000 0.183 197 N C 1.027 176.579 175.510 0.070 0.000 1.109 197 N CA 1.390 54.485 53.050 0.075 0.000 0.927 197 N CB 0.050 38.570 38.487 0.055 0.000 1.036 197 N HN 0.689 nan 8.380 nan 0.000 0.460 198 A N -1.536 121.319 122.820 0.059 0.000 1.996 198 A HA 0.115 4.444 4.320 0.016 0.000 0.185 198 A C 1.960 179.573 177.584 0.049 0.000 1.803 198 A CA -0.176 51.892 52.037 0.051 0.000 1.335 198 A CB 0.008 19.029 19.000 0.035 0.000 1.486 198 A HN 0.438 nan 8.150 nan 0.000 0.408 199 Q N 0.284 120.109 119.800 0.042 0.000 2.096 199 Q HA -0.108 4.242 4.340 0.016 0.000 0.197 199 Q C 1.996 178.021 176.000 0.043 0.000 0.964 199 Q CA 1.606 57.429 55.803 0.033 0.000 0.838 199 Q CB -0.176 28.573 28.738 0.018 0.000 0.906 199 Q HN 0.741 nan 8.270 nan 0.000 0.444 200 Q N 0.568 120.401 119.800 0.056 0.000 2.124 200 Q HA -0.200 4.149 4.340 0.016 0.000 0.202 200 Q C 2.108 178.183 176.000 0.125 0.000 0.977 200 Q CA 1.336 57.186 55.803 0.079 0.000 0.850 200 Q CB -0.201 28.601 28.738 0.106 0.000 0.901 200 Q HN 0.241 nan 8.270 nan 0.000 0.429 201 R N 1.474 122.043 120.500 0.115 0.000 2.091 201 R HA -0.170 4.180 4.340 0.016 0.000 0.238 201 R C 1.822 178.176 176.300 0.090 0.000 1.136 201 R CA 1.677 57.843 56.100 0.110 0.000 0.959 201 R CB 0.040 30.396 30.300 0.093 0.000 0.856 201 R HN 0.074 nan 8.270 nan 0.000 0.437 202 K N 0.361 120.804 120.400 0.072 0.000 2.147 202 K HA -0.178 4.152 4.320 0.016 0.000 0.205 202 K C 2.138 178.784 176.600 0.076 0.000 1.049 202 K CA 1.562 57.885 56.287 0.061 0.000 0.936 202 K CB -0.105 32.422 32.500 0.045 0.000 0.722 202 K HN 0.210 nan 8.250 nan 0.000 0.446 203 K N 1.461 121.916 120.400 0.093 0.000 2.025 203 K HA -0.099 4.231 4.320 0.016 0.000 0.207 203 K C 2.043 178.772 176.600 0.214 0.000 1.049 203 K CA 1.014 57.374 56.287 0.123 0.000 0.933 203 K CB -0.015 32.525 32.500 0.068 0.000 0.714 203 K HN 0.025 nan 8.250 nan 0.000 0.438 204 I N 1.485 122.192 120.570 0.227 0.000 2.099 204 I HA -0.297 3.883 4.170 0.016 0.000 0.239 204 I C 2.266 178.421 176.117 0.063 0.000 1.066 204 I CA 1.639 63.034 61.300 0.158 0.000 1.324 204 I CB -0.358 37.709 38.000 0.111 0.000 1.037 204 I HN 0.306 nan 8.210 nan 0.000 0.401 205 E N 0.262 120.494 120.200 0.054 0.000 2.097 205 E HA -0.271 4.089 4.350 0.016 0.000 0.196 205 E C 2.231 178.856 176.600 0.041 0.000 1.000 205 E CA 1.746 58.164 56.400 0.030 0.000 0.804 205 E CB -0.254 29.466 29.700 0.033 0.000 0.740 205 E HN 0.409 nan 8.360 nan 0.000 0.454 206 S N 1.011 116.751 115.700 0.066 0.000 2.359 206 S HA -0.155 4.325 4.470 0.016 0.000 0.224 206 S C 1.974 176.628 174.600 0.090 0.000 1.035 206 S CA 0.918 59.164 58.200 0.076 0.000 1.018 206 S CB -0.195 63.055 63.200 0.084 0.000 0.876 206 S HN 0.284 nan 8.310 nan 0.000 0.448 207 L N 1.227 122.512 121.223 0.104 0.000 2.027 207 L HA 0.052 4.401 4.340 0.016 0.000 0.206 207 L C 2.215 179.086 176.870 0.001 0.000 1.074 207 L CA 1.818 56.721 54.840 0.104 0.000 0.745 207 L CB -1.259 40.879 42.059 0.131 0.000 0.898 207 L HN 0.438 nan 8.230 nan 0.000 0.433 208 L N -0.462 120.740 121.223 -0.035 0.000 2.191 208 L HA -0.183 4.167 4.340 0.016 0.000 0.212 208 L C 2.712 179.567 176.870 -0.025 0.000 1.103 208 L CA 1.088 55.885 54.840 -0.071 0.000 0.769 208 L CB -0.486 41.516 42.059 -0.095 0.000 0.908 208 L HN 0.307 nan 8.230 nan 0.000 0.438 209 S N -0.159 115.550 115.700 0.015 0.000 2.383 209 S HA -0.109 4.371 4.470 0.016 0.000 0.227 209 S C 2.063 176.702 174.600 0.065 0.000 1.026 209 S CA 1.066 59.290 58.200 0.041 0.000 0.981 209 S CB 0.015 63.245 63.200 0.050 0.000 0.818 209 S HN 0.368 nan 8.310 nan 0.000 0.472 210 R N 0.050 120.607 120.500 0.096 0.000 2.148 210 R HA 0.073 4.423 4.340 0.016 0.000 0.223 210 R C 2.052 178.471 176.300 0.198 0.000 1.088 210 R CA 0.906 57.123 56.100 0.195 0.000 0.985 210 R CB -0.233 30.260 30.300 0.321 0.000 0.880 210 R HN 0.269 nan 8.270 nan 0.000 0.451 211 V N 1.357 121.213 119.914 -0.096 0.000 2.548 211 V HA -0.199 3.930 4.120 0.016 0.000 0.249 211 V C 1.548 177.621 176.094 -0.036 0.000 1.055 211 V CA 1.664 63.765 62.300 -0.331 0.000 1.065 211 V CB -0.511 31.038 31.823 -0.458 0.000 0.681 211 V HN 0.397 nan 8.190 nan 0.000 0.462 212 N N -0.070 118.643 118.700 0.021 0.000 2.120 212 N HA -0.190 4.559 4.740 0.016 0.000 0.188 212 N C 1.838 177.395 175.510 0.078 0.000 1.024 212 N CA 1.175 54.260 53.050 0.058 0.000 0.852 212 N CB -0.110 38.412 38.487 0.058 0.000 1.003 212 N HN 0.470 nan 8.380 nan 0.000 0.424 213 K N 0.550 121.007 120.400 0.095 0.000 2.148 213 K HA 0.018 4.348 4.320 0.016 0.000 0.204 213 K C 1.988 178.657 176.600 0.116 0.000 1.050 213 K CA 0.557 56.905 56.287 0.101 0.000 0.942 213 K CB 0.120 32.682 32.500 0.103 0.000 0.724 213 K HN 0.084 nan 8.250 nan 0.000 0.446 214 R N 0.870 121.469 120.500 0.164 0.000 2.092 214 R HA 0.002 4.351 4.340 0.016 0.000 0.231 214 R C 2.174 178.543 176.300 0.115 0.000 1.119 214 R CA 0.974 57.178 56.100 0.174 0.000 0.970 214 R CB -0.352 30.150 30.300 0.336 0.000 0.864 214 R HN 0.252 nan 8.270 nan 0.000 0.440 215 I N 0.148 120.773 120.570 0.092 0.000 2.208 215 I HA -0.290 3.890 4.170 0.016 0.000 0.245 215 I C 2.051 178.221 176.117 0.088 0.000 1.097 215 I CA 1.506 62.849 61.300 0.071 0.000 1.363 215 I CB -0.340 37.699 38.000 0.065 0.000 1.051 215 I HN 0.146 nan 8.210 nan 0.000 0.413 216 T N -0.135 114.471 114.554 0.086 0.000 2.708 216 T HA -0.245 4.115 4.350 0.016 0.000 0.266 216 T C 1.786 176.529 174.700 0.073 0.000 1.037 216 T CA 1.733 63.880 62.100 0.079 0.000 1.146 216 T CB -0.267 68.642 68.868 0.070 0.000 0.865 216 T HN 0.503 nan 8.240 nan 0.000 0.435 217 E N 1.184 121.426 120.200 0.070 0.000 2.110 217 E HA -0.124 4.236 4.350 0.016 0.000 0.193 217 E C 2.317 178.954 176.600 0.062 0.000 0.988 217 E CA 1.099 57.535 56.400 0.060 0.000 0.804 217 E CB -0.257 29.477 29.700 0.057 0.000 0.745 217 E HN 0.465 nan 8.360 nan 0.000 0.458 218 A N 1.347 124.210 122.820 0.071 0.000 1.930 218 A HA -0.166 4.163 4.320 0.016 0.000 0.217 218 A C 1.926 179.571 177.584 0.101 0.000 1.175 218 A CA 1.461 53.542 52.037 0.074 0.000 0.627 218 A CB -0.544 18.493 19.000 0.062 0.000 0.815 218 A HN 0.287 nan 8.150 nan 0.000 0.443 219 N N 0.690 119.462 118.700 0.119 0.000 2.520 219 N HA -0.076 4.674 4.740 0.016 0.000 0.185 219 N C 0.858 176.414 175.510 0.077 0.000 1.068 219 N CA 0.813 53.943 53.050 0.133 0.000 0.911 219 N CB -0.301 38.264 38.487 0.131 0.000 0.961 219 N HN 0.526 nan 8.380 nan 0.000 0.446 220 N N 0.287 119.025 118.700 0.063 0.000 2.409 220 N HA -0.008 4.742 4.740 0.016 0.000 0.174 220 N C 1.315 176.849 175.510 0.039 0.000 1.037 220 N CA 0.398 53.474 53.050 0.043 0.000 0.898 220 N CB 0.328 38.838 38.487 0.038 0.000 1.010 220 N HN 0.264 nan 8.380 nan 0.000 0.445 221 E N 1.343 121.571 120.200 0.046 0.000 2.038 221 E HA 0.121 4.480 4.350 0.016 0.000 0.190 221 E C 2.112 178.738 176.600 0.044 0.000 0.967 221 E CA -0.099 56.324 56.400 0.039 0.000 0.816 221 E CB -0.100 29.621 29.700 0.036 0.000 0.784 221 E HN 0.141 nan 8.360 nan 0.000 0.456 222 I N 1.561 122.169 120.570 0.063 0.000 2.421 222 I HA -0.358 3.822 4.170 0.016 0.000 0.218 222 I C 0.246 176.396 176.117 0.055 0.000 0.949 222 I CA 1.571 62.917 61.300 0.078 0.000 1.269 222 I CB -0.736 37.355 38.000 0.152 0.000 0.974 222 I HN 0.258 nan 8.210 nan 0.000 0.373 223 E N 1.609 121.836 120.200 0.045 0.000 2.216 223 E HA -0.210 4.150 4.350 0.016 0.000 0.162 223 E C -0.463 176.145 176.600 0.013 0.000 1.642 223 E CA 0.032 56.439 56.400 0.012 0.000 0.599 223 E CB -1.132 28.575 29.700 0.012 0.000 1.045 223 E HN 0.323 nan 8.360 nan 0.000 0.308 224 L N 0.000 121.229 121.223 0.009 0.000 2.949 224 L HA 0.000 4.350 4.340 0.016 0.000 0.249 224 L CA 0.000 54.850 54.840 0.016 0.000 0.813 224 L CB 0.000 42.072 42.059 0.022 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502