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_B 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 3.960 3.960 0.001 0.000 0.244 98 G C 0.000 174.885 174.900 -0.026 0.000 0.946 98 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 99 S N -0.225 115.459 115.700 -0.027 0.000 2.538 99 S HA 0.717 5.188 4.470 0.001 0.000 0.288 99 S C -0.714 173.870 174.600 -0.027 0.000 1.108 99 S CA -0.128 58.008 58.200 -0.107 0.000 0.971 99 S CB 1.916 65.005 63.200 -0.185 0.000 1.041 99 S HN 0.987 nan 8.310 nan 0.000 0.483 100 H N -0.104 118.967 119.070 0.001 0.000 4.628 100 H HA -0.130 4.426 4.556 0.001 0.000 0.289 100 H C -0.305 175.031 175.328 0.015 0.000 0.627 100 H CA 0.391 56.445 56.048 0.009 0.000 0.785 100 H CB -0.178 29.588 29.762 0.007 0.000 1.033 100 H HN 0.970 nan 8.280 nan 0.000 0.319 101 M N 3.260 122.958 119.600 0.163 0.000 2.284 101 M HA 0.300 4.781 4.480 0.001 0.000 0.351 101 M C 0.475 176.828 176.300 0.088 0.000 1.443 101 M CA 0.391 55.749 55.300 0.098 0.000 1.031 101 M CB 0.128 32.778 32.600 0.084 0.000 1.893 101 M HN 0.610 nan 8.290 nan 0.000 0.456 102 A N 6.020 128.878 122.820 0.064 0.000 2.406 102 A HA 0.423 4.743 4.320 0.001 0.000 0.243 102 A C -0.147 177.466 177.584 0.048 0.000 1.082 102 A CA -0.503 51.565 52.037 0.051 0.000 0.786 102 A CB 0.208 19.230 19.000 0.038 0.000 1.029 102 A HN 0.797 nan 8.150 nan 0.000 0.495 103 I N 1.556 122.152 120.570 0.044 0.000 2.395 103 I HA 0.188 4.358 4.170 0.001 0.000 0.289 103 I C 0.726 176.864 176.117 0.035 0.000 1.023 103 I CA 0.286 61.614 61.300 0.046 0.000 1.350 103 I CB 0.655 38.685 38.000 0.049 0.000 1.409 103 I HN 0.576 nan 8.210 nan 0.000 0.507 104 T N 6.859 121.433 114.554 0.033 0.000 2.869 104 T HA 0.213 4.563 4.350 0.001 0.000 0.295 104 T C 0.443 175.158 174.700 0.024 0.000 0.987 104 T CA -0.538 61.577 62.100 0.025 0.000 1.109 104 T CB 0.579 69.459 68.868 0.020 0.000 0.932 104 T HN 0.323 nan 8.240 nan 0.000 0.518 105 K N 2.028 122.440 120.400 0.020 0.000 2.295 105 K HA 0.410 4.730 4.320 0.001 0.000 0.270 105 K C 0.270 176.881 176.600 0.018 0.000 1.011 105 K CA -0.486 55.811 56.287 0.018 0.000 0.953 105 K CB 0.267 32.776 32.500 0.015 0.000 0.956 105 K HN 0.526 nan 8.250 nan 0.000 0.477 106 I N -0.738 119.842 120.570 0.017 0.000 2.793 106 I HA 0.423 4.594 4.170 0.001 0.000 0.313 106 I C 0.284 176.414 176.117 0.021 0.000 0.998 106 I CA -0.442 60.871 61.300 0.020 0.000 1.140 106 I CB 1.367 39.377 38.000 0.017 0.000 1.327 106 I HN 0.645 nan 8.210 nan 0.000 0.491 107 N N 0.201 118.917 118.700 0.027 0.000 2.167 107 N HA 0.190 4.931 4.740 0.001 0.000 0.234 107 N C -1.140 174.388 175.510 0.031 0.000 1.312 107 N CA -0.193 52.872 53.050 0.024 0.000 0.861 107 N CB -0.123 38.377 38.487 0.021 0.000 1.217 107 N HN 0.881 nan 8.380 nan 0.000 0.504 108 D N -1.907 118.518 120.400 0.042 0.000 2.622 108 D HA 0.265 4.906 4.640 0.001 0.000 0.255 108 D C 0.496 176.836 176.300 0.066 0.000 1.246 108 D CA -0.553 53.480 54.000 0.054 0.000 0.795 108 D CB 0.881 41.720 40.800 0.065 0.000 1.369 108 D HN -0.123 nan 8.370 nan 0.000 0.425 109 C N -0.344 118.999 119.300 0.073 0.000 2.398 109 C HA -0.115 4.345 4.460 0.001 0.000 0.276 109 C C 2.303 177.346 174.990 0.088 0.000 1.222 109 C CA 0.644 59.703 59.018 0.069 0.000 1.746 109 C CB -1.479 26.304 27.740 0.072 0.000 2.039 109 C HN 0.617 nan 8.230 nan 0.000 0.470 110 F N 1.764 121.715 119.950 0.001 0.000 2.171 110 F HA -0.153 4.374 4.527 -0.001 0.000 0.300 110 F C 2.414 178.216 175.800 0.003 0.000 1.090 110 F CA 1.844 59.845 58.000 0.001 0.000 1.293 110 F CB -0.288 38.712 39.000 -0.001 0.000 1.013 110 F HN 0.364 nan 8.300 nan 0.000 0.486 111 E N 0.164 120.409 120.200 0.075 0.000 2.152 111 E HA -0.190 4.160 4.350 0.001 0.000 0.192 111 E C 2.342 178.904 176.600 -0.063 0.000 0.983 111 E CA 0.896 57.294 56.400 -0.003 0.000 0.818 111 E CB -0.294 29.440 29.700 0.057 0.000 0.758 111 E HN 0.461 nan 8.360 nan 0.000 0.467 112 L N 1.074 122.272 121.223 -0.041 0.000 1.994 112 L HA -0.181 4.159 4.340 0.001 0.000 0.208 112 L C 2.514 179.333 176.870 -0.086 0.000 1.071 112 L CA 0.991 55.806 54.840 -0.043 0.000 0.745 112 L CB -0.214 41.831 42.059 -0.023 0.000 0.892 112 L HN 0.217 nan 8.230 nan 0.000 0.431 113 L N -0.277 120.865 121.223 -0.135 0.000 2.013 113 L HA -0.243 4.097 4.340 0.001 0.000 0.212 113 L C 2.553 179.299 176.870 -0.208 0.000 1.073 113 L CA 2.218 56.953 54.840 -0.175 0.000 0.753 113 L CB -0.724 41.199 42.059 -0.227 0.000 0.890 113 L HN 0.191 nan 8.230 nan 0.000 0.432 114 S N -0.689 114.827 115.700 -0.308 0.000 2.356 114 S HA -0.252 4.219 4.470 0.001 0.000 0.223 114 S C 1.949 176.507 174.600 -0.071 0.000 1.032 114 S CA 1.777 59.835 58.200 -0.236 0.000 1.005 114 S CB -0.474 62.558 63.200 -0.280 0.000 0.867 114 S HN 0.597 nan 8.310 nan 0.000 0.449 115 M N 1.356 120.929 119.600 -0.046 0.000 2.080 115 M HA -0.133 4.348 4.480 0.001 0.000 0.260 115 M C 1.938 178.263 176.300 0.042 0.000 1.068 115 M CA 1.565 56.890 55.300 0.042 0.000 1.109 115 M CB -0.331 32.284 32.600 0.024 0.000 1.342 115 M HN 0.159 nan 8.290 nan 0.000 0.405 116 V N 0.232 120.133 119.914 -0.022 0.000 2.295 116 V HA -0.269 3.851 4.120 0.001 0.000 0.246 116 V C 2.286 178.349 176.094 -0.051 0.000 1.049 116 V CA 2.355 64.626 62.300 -0.047 0.000 1.024 116 V CB -1.197 30.591 31.823 -0.060 0.000 0.648 116 V HN 0.582 nan 8.190 nan 0.000 0.447 117 T N -0.660 113.870 114.554 -0.040 0.000 2.684 117 T HA -0.272 4.078 4.350 0.001 0.000 0.267 117 T C 1.787 176.494 174.700 0.012 0.000 1.036 117 T CA 2.345 64.428 62.100 -0.029 0.000 1.148 117 T CB -0.421 68.424 68.868 -0.037 0.000 0.863 117 T HN 0.592 nan 8.240 nan 0.000 0.436 118 Y N 2.044 122.298 120.300 -0.076 0.000 2.224 118 Y HA 0.048 4.598 4.550 0.000 0.000 0.289 118 Y C 2.457 178.320 175.900 -0.062 0.000 1.146 118 Y CA 0.700 58.766 58.100 -0.058 0.000 1.182 118 Y CB -0.788 37.644 38.460 -0.047 0.000 0.983 118 Y HN 0.170 nan 8.280 nan 0.000 0.524 119 A N -0.045 122.635 122.820 -0.232 0.000 1.929 119 A HA -0.129 4.191 4.320 0.001 0.000 0.216 119 A C 1.937 179.332 177.584 -0.314 0.000 1.176 119 A CA 1.719 53.554 52.037 -0.337 0.000 0.628 119 A CB -0.725 18.163 19.000 -0.187 0.000 0.816 119 A HN 0.492 nan 8.150 nan 0.000 0.444 120 D N 0.010 120.280 120.400 -0.218 0.000 2.117 120 D HA -0.116 4.524 4.640 0.001 0.000 0.197 120 D C 1.923 178.112 176.300 -0.186 0.000 0.987 120 D CA 1.299 55.179 54.000 -0.199 0.000 0.829 120 D CB -0.222 40.500 40.800 -0.131 0.000 0.961 120 D HN 0.482 nan 8.370 nan 0.000 0.460 121 K N 0.253 120.557 120.400 -0.160 0.000 2.026 121 K HA -0.056 4.264 4.320 0.001 0.000 0.208 121 K C 2.330 178.836 176.600 -0.158 0.000 1.048 121 K CA 0.663 56.877 56.287 -0.123 0.000 0.929 121 K CB -0.180 32.280 32.500 -0.067 0.000 0.713 121 K HN 0.147 nan 8.250 nan 0.000 0.439 122 L N 1.156 122.225 121.223 -0.256 0.000 2.083 122 L HA -0.193 4.148 4.340 0.001 0.000 0.209 122 L C 2.356 179.101 176.870 -0.209 0.000 1.083 122 L CA 1.278 55.976 54.840 -0.237 0.000 0.752 122 L CB -0.395 41.458 42.059 -0.344 0.000 0.899 122 L HN 0.187 nan 8.230 nan 0.000 0.433 123 K N 0.129 120.360 120.400 -0.282 0.000 2.002 123 K HA -0.153 4.168 4.320 0.001 0.000 0.209 123 K C 2.398 178.904 176.600 -0.156 0.000 1.048 123 K CA 1.807 57.903 56.287 -0.318 0.000 0.930 123 K CB -0.259 31.896 32.500 -0.575 0.000 0.714 123 K HN 0.369 nan 8.250 nan 0.000 0.438 124 S N 1.444 117.064 115.700 -0.134 0.000 2.382 124 S HA -0.131 4.339 4.470 0.001 0.000 0.228 124 S C 2.114 176.695 174.600 -0.032 0.000 1.027 124 S CA 0.887 59.046 58.200 -0.069 0.000 0.991 124 S CB -0.557 62.604 63.200 -0.065 0.000 0.823 124 S HN 0.176 nan 8.310 nan 0.000 0.469 125 L N 0.747 121.949 121.223 -0.035 0.000 2.005 125 L HA 0.017 4.358 4.340 0.001 0.000 0.207 125 L C 2.685 179.600 176.870 0.074 0.000 1.072 125 L CA 1.483 56.330 54.840 0.011 0.000 0.744 125 L CB -0.513 41.551 42.059 0.009 0.000 0.895 125 L HN 0.303 nan 8.230 nan 0.000 0.433 126 I N -0.317 120.280 120.570 0.044 0.000 2.248 126 I HA -0.353 3.818 4.170 0.001 0.000 0.248 126 I C 2.475 178.679 176.117 0.144 0.000 1.107 126 I CA 1.473 62.825 61.300 0.086 0.000 1.373 126 I CB -0.273 37.584 38.000 -0.237 0.000 1.055 126 I HN 0.278 nan 8.210 nan 0.000 0.418 127 K N 0.583 121.024 120.400 0.068 0.000 2.007 127 K HA -0.172 4.149 4.320 0.001 0.000 0.206 127 K C 2.119 178.762 176.600 0.072 0.000 1.047 127 K CA 1.001 57.333 56.287 0.074 0.000 0.937 127 K CB -0.196 32.331 32.500 0.046 0.000 0.718 127 K HN 0.155 nan 8.250 nan 0.000 0.438 128 K N 1.794 122.220 120.400 0.043 0.000 1.980 128 K HA -0.176 4.144 4.320 0.001 0.000 0.223 128 K C 0.474 177.080 176.600 0.010 0.000 1.052 128 K CA 1.551 57.850 56.287 0.019 0.000 0.974 128 K CB -0.033 32.469 32.500 0.003 0.000 0.734 128 K HN 0.127 nan 8.250 nan 0.000 0.447 129 E N -1.168 119.032 120.200 0.000 0.000 2.397 129 E HA 0.037 4.388 4.350 0.001 0.000 0.254 129 E C 0.260 176.848 176.600 -0.019 0.000 1.231 129 E CA 0.198 56.519 56.400 -0.132 0.000 0.954 129 E CB 0.170 29.712 29.700 -0.264 0.000 1.024 129 E HN 0.271 nan 8.360 nan 0.000 0.481 130 F N -0.650 119.306 119.950 0.008 0.000 2.789 130 F HA -0.345 4.182 4.527 0.001 0.000 0.452 130 F C 0.925 176.737 175.800 0.019 0.000 0.569 130 F CA 1.017 59.028 58.000 0.018 0.000 0.885 130 F CB -2.490 36.517 39.000 0.012 0.000 1.571 130 F HN 0.459 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 4.343 4.470 0.001 0.000 0.283 131 S C -0.368 174.296 174.600 0.107 0.000 0.830 131 S CA 0.760 59.016 58.200 0.094 0.000 1.374 131 S CB -1.300 61.932 63.200 0.053 0.000 1.264 131 S HN 0.938 nan 8.310 nan 0.000 0.466 132 I N 1.107 121.738 120.570 0.101 0.000 2.787 132 I HA 0.491 4.661 4.170 0.001 0.000 0.294 132 I C 0.150 176.303 176.117 0.059 0.000 1.365 132 I CA -0.318 61.026 61.300 0.072 0.000 1.029 132 I CB 2.063 40.105 38.000 0.070 0.000 1.313 132 I HN 0.801 nan 8.210 nan 0.000 0.431 133 S N 4.759 120.483 115.700 0.041 0.000 2.614 133 S HA 0.233 4.703 4.470 0.001 0.000 0.265 133 S C 0.692 175.330 174.600 0.064 0.000 1.303 133 S CA -0.232 58.001 58.200 0.055 0.000 1.000 133 S CB 0.941 64.157 63.200 0.027 0.000 0.935 133 S HN 0.613 nan 8.310 nan 0.000 0.551 134 F N 1.995 121.907 119.950 -0.063 0.000 2.234 134 F HA -0.015 4.512 4.527 0.001 0.000 0.299 134 F C 2.467 178.156 175.800 -0.185 0.000 1.087 134 F CA 1.582 59.549 58.000 -0.055 0.000 1.340 134 F CB -0.303 38.688 39.000 -0.014 0.000 1.031 134 F HN 0.759 nan 8.300 nan 0.000 0.500 135 E N 0.063 120.064 120.200 -0.331 0.000 2.106 135 E HA -0.227 4.123 4.350 0.001 0.000 0.192 135 E C 1.819 178.219 176.600 -0.332 0.000 0.984 135 E CA 1.462 57.504 56.400 -0.597 0.000 0.806 135 E CB -0.889 28.544 29.700 -0.446 0.000 0.750 135 E HN 0.539 nan 8.360 nan 0.000 0.458 136 E N 0.191 120.279 120.200 -0.186 0.000 2.106 136 E HA -0.126 4.225 4.350 0.001 0.000 0.192 136 E C 1.821 178.310 176.600 -0.186 0.000 0.984 136 E CA 0.836 57.155 56.400 -0.135 0.000 0.806 136 E CB -0.299 29.355 29.700 -0.076 0.000 0.750 136 E HN 0.196 nan 8.360 nan 0.000 0.458 137 F N 1.580 121.290 119.950 -0.399 0.000 2.113 137 F HA -0.129 4.398 4.527 0.000 0.000 0.297 137 F C 2.218 177.725 175.800 -0.489 0.000 1.103 137 F CA 1.421 59.121 58.000 -0.500 0.000 1.248 137 F CB -0.402 38.145 39.000 -0.754 0.000 0.999 137 F HN -0.064 nan 8.300 nan 0.000 0.475 138 A N -0.199 122.292 122.820 -0.548 0.000 1.933 138 A HA -0.120 4.201 4.320 0.001 0.000 0.218 138 A C 2.318 179.720 177.584 -0.302 0.000 1.175 138 A CA 1.973 53.746 52.037 -0.439 0.000 0.628 138 A CB -1.372 17.458 19.000 -0.283 0.000 0.814 138 A HN 0.293 nan 8.150 nan 0.000 0.444 139 V N 0.130 119.881 119.914 -0.273 0.000 2.307 139 V HA -0.227 3.894 4.120 0.001 0.000 0.245 139 V C 2.563 178.529 176.094 -0.213 0.000 1.045 139 V CA 1.805 63.983 62.300 -0.204 0.000 1.024 139 V CB -0.697 31.025 31.823 -0.168 0.000 0.651 139 V HN 0.568 nan 8.190 nan 0.000 0.449 140 L N 0.538 121.597 121.223 -0.273 0.000 2.042 140 L HA -0.198 4.143 4.340 0.001 0.000 0.210 140 L C 2.808 179.479 176.870 -0.332 0.000 1.076 140 L CA 2.326 56.991 54.840 -0.293 0.000 0.749 140 L CB -1.067 40.779 42.059 -0.355 0.000 0.893 140 L HN 0.606 nan 8.230 nan 0.000 0.432 141 T N -3.098 111.168 114.554 -0.479 0.000 2.985 141 T HA -0.244 4.106 4.350 0.001 0.000 0.266 141 T C 1.822 176.368 174.700 -0.257 0.000 1.076 141 T CA 0.765 62.603 62.100 -0.437 0.000 1.135 141 T CB -0.465 68.003 68.868 -0.667 0.000 0.890 141 T HN 0.375 nan 8.240 nan 0.000 0.480 142 Y N 1.525 121.652 120.300 -0.287 0.000 2.181 142 Y HA 0.094 4.644 4.550 0.000 0.000 0.288 142 Y C 2.047 177.845 175.900 -0.171 0.000 1.146 142 Y CA 1.110 59.104 58.100 -0.177 0.000 1.164 142 Y CB -0.352 38.015 38.460 -0.155 0.000 0.982 142 Y HN 0.210 nan 8.280 nan 0.000 0.515 143 I N -0.939 119.513 120.570 -0.197 0.000 2.286 143 I HA -0.319 3.851 4.170 0.001 0.000 0.248 143 I C 2.710 178.710 176.117 -0.194 0.000 1.115 143 I CA 1.718 62.805 61.300 -0.355 0.000 1.392 143 I CB -0.502 37.227 38.000 -0.451 0.000 1.065 143 I HN 0.221 nan 8.210 nan 0.000 0.418 144 S N -0.070 115.527 115.700 -0.172 0.000 2.423 144 S HA -0.150 4.320 4.470 0.001 0.000 0.231 144 S C 1.966 176.511 174.600 -0.090 0.000 1.014 144 S CA 1.108 59.246 58.200 -0.103 0.000 0.965 144 S CB -0.108 63.026 63.200 -0.110 0.000 0.785 144 S HN 0.318 nan 8.310 nan 0.000 0.495 145 E N 1.672 121.778 120.200 -0.155 0.000 2.072 145 E HA 0.059 4.409 4.350 0.001 0.000 0.190 145 E C 0.203 176.724 176.600 -0.132 0.000 0.982 145 E CA 0.663 56.989 56.400 -0.123 0.000 0.803 145 E CB -0.197 29.406 29.700 -0.162 0.000 0.755 145 E HN 0.526 nan 8.360 nan 0.000 0.453 146 N N 2.066 120.637 118.700 -0.215 0.000 3.228 146 N HA 0.093 4.834 4.740 0.001 0.000 0.289 146 N C -0.764 174.772 175.510 0.044 0.000 1.419 146 N CA -0.075 52.904 53.050 -0.119 0.000 1.088 146 N CB 0.671 39.023 38.487 -0.224 0.000 1.357 146 N HN -0.072 nan 8.380 nan 0.000 0.504 147 K N 0.989 121.411 120.400 0.036 0.000 2.569 147 K HA -0.042 4.279 4.320 0.001 0.000 0.280 147 K C 0.296 176.920 176.600 0.040 0.000 0.984 147 K CA 0.847 57.189 56.287 0.092 0.000 1.064 147 K CB 0.390 32.912 32.500 0.036 0.000 0.866 147 K HN 0.396 nan 8.250 nan 0.000 0.492 148 E N 0.620 120.847 120.200 0.045 0.000 2.435 148 E HA 0.234 4.584 4.350 0.001 0.000 0.277 148 E C -0.560 175.951 176.600 -0.149 0.000 1.106 148 E CA -0.685 55.553 56.400 -0.271 0.000 0.868 148 E CB 0.886 30.022 29.700 -0.939 0.000 1.454 148 E HN 0.251 nan 8.360 nan 0.000 0.452 149 K N 0.001 120.286 120.400 -0.193 0.000 2.399 149 K HA 0.189 4.509 4.320 0.001 0.000 0.196 149 K C -0.635 175.935 176.600 -0.050 0.000 1.117 149 K CA 0.541 56.803 56.287 -0.041 0.000 0.965 149 K CB 0.620 33.104 32.500 -0.026 0.000 0.983 149 K HN 0.360 nan 8.250 nan 0.000 0.531 150 E N 0.149 120.222 120.200 -0.213 0.000 2.246 150 E HA 0.395 4.745 4.350 0.001 0.000 0.266 150 E C -1.193 175.254 176.600 -0.255 0.000 0.880 150 E CA -0.727 55.593 56.400 -0.133 0.000 0.762 150 E CB 0.768 30.421 29.700 -0.078 0.000 1.180 150 E HN -0.098 nan 8.360 nan 0.000 0.416 151 Y N 1.181 121.492 120.300 0.018 0.000 2.462 151 Y HA 0.440 4.990 4.550 0.001 0.000 0.346 151 Y C -0.851 175.081 175.900 0.054 0.000 0.976 151 Y CA -1.221 56.932 58.100 0.089 0.000 1.044 151 Y CB 1.489 39.949 38.460 0.001 0.000 1.230 151 Y HN 0.450 nan 8.280 nan 0.000 0.455 152 Y N 3.394 123.737 120.300 0.073 0.000 2.425 152 Y HA 0.135 4.686 4.550 0.001 0.000 0.347 152 Y C 1.052 176.928 175.900 -0.039 0.000 0.976 152 Y CA -1.012 57.090 58.100 0.002 0.000 1.190 152 Y CB 0.773 39.219 38.460 -0.023 0.000 1.136 152 Y HN 0.669 nan 8.280 nan 0.000 0.517 153 L N 3.180 124.428 121.223 0.042 0.000 2.351 153 L HA -0.218 4.122 4.340 0.001 0.000 0.220 153 L C 2.177 179.029 176.870 -0.030 0.000 1.127 153 L CA 1.759 56.582 54.840 -0.028 0.000 0.786 153 L CB -0.440 41.600 42.059 -0.033 0.000 0.914 153 L HN 0.681 nan 8.230 nan 0.000 0.443 154 K N -0.635 119.782 120.400 0.028 0.000 1.984 154 K HA -0.176 4.144 4.320 0.001 0.000 0.209 154 K C 1.672 178.224 176.600 -0.080 0.000 1.046 154 K CA 1.764 58.052 56.287 0.002 0.000 0.934 154 K CB -0.219 32.316 32.500 0.058 0.000 0.717 154 K HN 0.385 nan 8.250 nan 0.000 0.438 155 D N 1.185 121.521 120.400 -0.107 0.000 2.092 155 D HA -0.205 4.435 4.640 0.001 0.000 0.193 155 D C 2.124 178.122 176.300 -0.503 0.000 0.994 155 D CA 1.511 55.317 54.000 -0.324 0.000 0.828 155 D CB -0.401 40.221 40.800 -0.297 0.000 0.963 155 D HN 0.315 nan 8.370 nan 0.000 0.450 156 I N 1.172 121.479 120.570 -0.438 0.000 2.113 156 I HA -0.301 3.870 4.170 0.001 0.000 0.242 156 I C 2.566 178.446 176.117 -0.395 0.000 1.064 156 I CA 1.109 62.035 61.300 -0.625 0.000 1.320 156 I CB -0.341 37.398 38.000 -0.434 0.000 1.028 156 I HN -0.016 nan 8.210 nan 0.000 0.406 157 I N 0.517 120.956 120.570 -0.219 0.000 2.286 157 I HA -0.293 3.878 4.170 0.001 0.000 0.248 157 I C 2.252 178.325 176.117 -0.074 0.000 1.115 157 I CA 1.202 62.437 61.300 -0.109 0.000 1.392 157 I CB -0.635 37.329 38.000 -0.061 0.000 1.065 157 I HN 0.349 nan 8.210 nan 0.000 0.418 158 N N 0.486 119.126 118.700 -0.099 0.000 2.080 158 N HA -0.166 4.575 4.740 0.001 0.000 0.189 158 N C 1.749 177.323 175.510 0.107 0.000 1.036 158 N CA 1.472 54.521 53.050 -0.002 0.000 0.846 158 N CB -0.534 37.953 38.487 0.000 0.000 1.015 158 N HN 0.563 nan 8.380 nan 0.000 0.423 159 H N -0.110 118.889 119.070 -0.118 0.000 2.545 159 H HA 0.124 4.680 4.556 0.001 0.000 0.282 159 H C 0.488 175.782 175.328 -0.056 0.000 1.020 159 H CA -0.086 55.916 56.048 -0.078 0.000 1.243 159 H CB 0.413 30.126 29.762 -0.081 0.000 1.377 159 H HN 0.062 nan 8.280 nan 0.000 0.581 160 L N 0.484 121.731 121.223 0.042 0.000 2.331 160 L HA 0.251 4.591 4.340 0.001 0.000 0.268 160 L C 0.488 177.411 176.870 0.088 0.000 1.015 160 L CA -0.672 54.227 54.840 0.098 0.000 0.807 160 L CB 1.154 43.279 42.059 0.111 0.000 1.293 160 L HN 0.151 nan 8.230 nan 0.000 0.451 161 N N 0.459 119.201 118.700 0.069 0.000 2.660 161 N HA 0.187 4.927 4.740 0.001 0.000 0.316 161 N C -0.715 174.624 175.510 -0.286 0.000 1.774 161 N CA 0.078 53.067 53.050 -0.103 0.000 0.946 161 N CB 0.719 39.108 38.487 -0.164 0.000 1.322 161 N HN 0.519 nan 8.380 nan 0.000 0.492 162 Y N 0.242 120.553 120.300 0.018 0.000 2.588 162 Y HA 0.233 4.784 4.550 0.002 0.000 0.247 162 Y C -0.031 175.877 175.900 0.013 0.000 1.157 162 Y CA -0.330 57.785 58.100 0.025 0.000 1.215 162 Y CB 0.613 39.095 38.460 0.036 0.000 1.245 162 Y HN -0.155 nan 8.280 nan 0.000 0.534 163 K N 0.771 121.232 120.400 0.103 0.000 7.265 163 K HA -0.213 4.108 4.320 0.001 0.000 0.656 163 K C 0.547 177.187 176.600 0.066 0.000 2.578 163 K CA 0.416 56.742 56.287 0.064 0.000 1.945 163 K CB -0.356 32.176 32.500 0.052 0.000 2.193 163 K HN 0.552 nan 8.250 nan 0.000 0.248 164 Q N 2.371 122.193 119.800 0.036 0.000 2.082 164 Q HA -0.230 4.110 4.340 0.001 0.000 0.211 164 Q C -0.853 175.163 176.000 0.027 0.000 1.002 164 Q CA 2.389 58.206 55.803 0.023 0.000 0.868 164 Q CB -0.525 28.220 28.738 0.011 0.000 0.931 164 Q HN 0.480 nan 8.270 nan 0.000 0.414 165 P HA -0.240 nan 4.420 nan 0.000 0.217 165 P C 1.037 178.357 177.300 0.034 0.000 1.162 165 P CA 1.674 64.792 63.100 0.029 0.000 0.901 165 P CB -0.087 31.632 31.700 0.031 0.000 0.793 166 Q N -1.156 118.675 119.800 0.053 0.000 2.123 166 Q HA -0.068 4.272 4.340 0.001 0.000 0.199 166 Q C 2.111 178.124 176.000 0.023 0.000 0.966 166 Q CA 1.082 56.916 55.803 0.052 0.000 0.845 166 Q CB -0.598 28.200 28.738 0.100 0.000 0.907 166 Q HN 0.135 nan 8.270 nan 0.000 0.439 167 V N 0.393 120.324 119.914 0.029 0.000 2.237 167 V HA -0.230 3.890 4.120 0.001 0.000 0.245 167 V C 2.268 178.361 176.094 -0.003 0.000 1.046 167 V CA 1.549 63.845 62.300 -0.006 0.000 1.007 167 V CB -0.621 31.201 31.823 -0.002 0.000 0.638 167 V HN 0.161 nan 8.190 nan 0.000 0.445 168 V N 0.198 120.116 119.914 0.008 0.000 2.392 168 V HA -0.322 3.799 4.120 0.001 0.000 0.249 168 V C 2.446 178.557 176.094 0.027 0.000 1.059 168 V CA 2.405 64.715 62.300 0.017 0.000 1.051 168 V CB -0.798 31.033 31.823 0.013 0.000 0.658 168 V HN 0.590 nan 8.190 nan 0.000 0.455 169 K N 0.252 120.665 120.400 0.021 0.000 2.097 169 K HA -0.174 4.146 4.320 0.001 0.000 0.206 169 K C 2.145 178.759 176.600 0.022 0.000 1.049 169 K CA 1.572 57.871 56.287 0.021 0.000 0.933 169 K CB -0.260 32.252 32.500 0.019 0.000 0.717 169 K HN 0.448 nan 8.250 nan 0.000 0.442 170 A N 0.492 123.321 122.820 0.015 0.000 1.872 170 A HA -0.050 4.271 4.320 0.001 0.000 0.214 170 A C 2.204 179.834 177.584 0.076 0.000 1.187 170 A CA 1.246 53.292 52.037 0.014 0.000 0.614 170 A CB -0.541 18.437 19.000 -0.036 0.000 0.826 170 A HN 0.143 nan 8.150 nan 0.000 0.442 171 V N 0.585 120.567 119.914 0.114 0.000 2.282 171 V HA -0.338 3.783 4.120 0.001 0.000 0.249 171 V C 2.514 178.737 176.094 0.216 0.000 1.057 171 V CA 2.551 65.018 62.300 0.277 0.000 1.032 171 V CB -0.794 31.133 31.823 0.173 0.000 0.645 171 V HN 0.693 nan 8.190 nan 0.000 0.447 172 K N 0.065 120.528 120.400 0.105 0.000 2.000 172 K HA -0.236 4.084 4.320 0.001 0.000 0.218 172 K C 2.063 178.667 176.600 0.006 0.000 1.053 172 K CA 2.427 58.745 56.287 0.051 0.000 0.946 172 K CB -0.385 32.135 32.500 0.033 0.000 0.723 172 K HN 0.428 nan 8.250 nan 0.000 0.446 173 I N 1.184 121.759 120.570 0.009 0.000 2.091 173 I HA -0.346 3.825 4.170 0.001 0.000 0.239 173 I C 2.382 178.476 176.117 -0.038 0.000 1.061 173 I CA 1.404 62.700 61.300 -0.006 0.000 1.317 173 I CB -0.440 37.567 38.000 0.012 0.000 1.031 173 I HN 0.235 nan 8.210 nan 0.000 0.401 174 L N 0.043 121.238 121.223 -0.048 0.000 2.081 174 L HA -0.273 4.068 4.340 0.001 0.000 0.212 174 L C 2.768 179.360 176.870 -0.463 0.000 1.080 174 L CA 1.524 56.283 54.840 -0.134 0.000 0.754 174 L CB -0.642 41.341 42.059 -0.127 0.000 0.893 174 L HN 0.299 nan 8.230 nan 0.000 0.433 175 S N -0.641 114.747 115.700 -0.520 0.000 2.368 175 S HA -0.223 4.248 4.470 0.001 0.000 0.225 175 S C 1.957 176.407 174.600 -0.250 0.000 1.030 175 S CA 1.434 59.349 58.200 -0.475 0.000 0.999 175 S CB -0.040 63.076 63.200 -0.140 0.000 0.844 175 S HN 0.485 nan 8.310 nan 0.000 0.459 176 Q N 0.339 120.048 119.800 -0.151 0.000 2.046 176 Q HA -0.063 4.278 4.340 0.001 0.000 0.200 176 Q C 2.020 177.941 176.000 -0.132 0.000 0.975 176 Q CA 1.234 56.974 55.803 -0.104 0.000 0.836 176 Q CB -0.273 28.429 28.738 -0.061 0.000 0.896 176 Q HN 0.509 nan 8.270 nan 0.000 0.428 177 E N 0.911 121.031 120.200 -0.133 0.000 2.396 177 E HA -0.176 4.175 4.350 0.001 0.000 0.200 177 E C -0.156 176.227 176.600 -0.362 0.000 1.023 177 E CA 0.918 57.207 56.400 -0.184 0.000 0.857 177 E CB -0.270 29.410 29.700 -0.033 0.000 0.775 177 E HN 0.317 nan 8.360 nan 0.000 0.525 178 D N -1.773 118.440 120.400 -0.312 0.000 2.737 178 D HA -0.214 4.427 4.640 0.001 0.000 0.243 178 D C -0.226 175.855 176.300 -0.365 0.000 1.109 178 D CA 0.291 54.114 54.000 -0.296 0.000 0.702 178 D CB -1.486 39.182 40.800 -0.220 0.000 1.068 178 D HN 0.219 nan 8.370 nan 0.000 0.432 179 Y N -0.186 119.923 120.300 -0.319 0.000 2.476 179 Y HA 0.262 4.813 4.550 0.001 0.000 0.283 179 Y C 0.792 176.675 175.900 -0.028 0.000 1.109 179 Y CA 1.015 59.005 58.100 -0.185 0.000 1.246 179 Y CB 0.370 38.706 38.460 -0.206 0.000 1.068 179 Y HN 0.238 nan 8.280 nan 0.000 0.552 180 F N -3.756 116.267 119.950 0.121 0.000 2.672 180 F HA 0.405 4.933 4.527 0.001 0.000 0.311 180 F C -0.164 175.665 175.800 0.049 0.000 1.113 180 F CA -1.785 56.261 58.000 0.077 0.000 0.996 180 F CB 0.677 39.717 39.000 0.066 0.000 1.286 180 F HN -0.276 nan 8.300 nan 0.000 0.441 181 D N 1.405 121.945 120.400 0.233 0.000 2.119 181 D HA -0.074 4.567 4.640 0.001 0.000 0.199 181 D C 0.310 176.727 176.300 0.195 0.000 0.987 181 D CA 2.166 56.249 54.000 0.137 0.000 0.858 181 D CB -0.070 40.791 40.800 0.102 0.000 1.008 181 D HN 0.717 nan 8.370 nan 0.000 0.450 182 K N -0.580 119.952 120.400 0.221 0.000 1.383 182 K HA -0.220 4.100 4.320 0.001 0.000 0.667 182 K C -0.587 176.077 176.600 0.106 0.000 2.564 182 K CA 0.747 57.147 56.287 0.188 0.000 1.862 182 K CB -0.167 32.534 32.500 0.336 0.000 2.791 182 K HN 0.239 nan 8.250 nan 0.000 0.165 183 K N 1.901 122.343 120.400 0.070 0.000 2.564 183 K HA 0.138 4.458 4.320 0.001 0.000 0.177 183 K C -0.182 176.437 176.600 0.032 0.000 1.518 183 K CA 0.741 57.055 56.287 0.046 0.000 1.076 183 K CB 0.211 32.733 32.500 0.036 0.000 1.335 183 K HN 0.796 nan 8.250 nan 0.000 0.571 184 R N 0.103 120.619 120.500 0.026 0.000 3.673 184 R HA -0.282 4.059 4.340 0.001 0.000 0.551 184 R C -0.323 175.984 176.300 0.013 0.000 0.241 184 R CA 0.979 57.086 56.100 0.011 0.000 1.708 184 R CB -1.122 29.184 30.300 0.010 0.000 0.969 184 R HN 0.407 nan 8.270 nan 0.000 0.581 185 N N 1.073 119.773 118.700 -0.000 0.000 2.580 185 N HA -0.212 4.528 4.740 0.001 0.000 0.301 185 N C -0.684 174.879 175.510 0.089 0.000 1.276 185 N CA 1.825 54.888 53.050 0.021 0.000 0.711 185 N CB -0.116 38.405 38.487 0.057 0.000 0.978 185 N HN 0.514 nan 8.380 nan 0.000 0.538 186 E N 0.922 121.180 120.200 0.097 0.000 2.744 186 E HA 0.039 4.389 4.350 0.001 0.000 0.210 186 E C -0.559 176.158 176.600 0.195 0.000 0.950 186 E CA -0.584 55.895 56.400 0.131 0.000 1.282 186 E CB 0.163 29.884 29.700 0.035 0.000 1.123 186 E HN 0.752 nan 8.360 nan 0.000 0.544 187 H N 1.028 120.095 119.070 -0.006 0.000 2.796 187 H HA -0.218 4.338 4.556 0.001 0.000 0.308 187 H C 0.314 175.642 175.328 -0.000 0.000 0.975 187 H CA 1.272 57.319 56.048 -0.002 0.000 1.152 187 H CB -0.361 29.401 29.762 -0.001 0.000 1.023 187 H HN 0.206 nan 8.280 nan 0.000 0.764 188 D N 0.316 120.784 120.400 0.113 0.000 4.093 188 D HA -0.255 4.386 4.640 0.001 0.000 0.284 188 D C 0.584 176.910 176.300 0.044 0.000 2.268 188 D CA 2.373 56.413 54.000 0.066 0.000 1.057 188 D CB 0.040 40.883 40.800 0.072 0.000 1.026 188 D HN 0.895 nan 8.370 nan 0.000 1.196 189 E N -2.498 117.727 120.200 0.040 0.000 3.454 189 E HA -0.292 4.058 4.350 0.001 0.000 0.262 189 E C 0.289 176.910 176.600 0.035 0.000 1.466 189 E CA 0.970 57.395 56.400 0.041 0.000 2.118 189 E CB -0.535 29.195 29.700 0.050 0.000 2.041 189 E HN 0.421 nan 8.360 nan 0.000 0.490 190 R N 0.393 120.921 120.500 0.046 0.000 2.716 190 R HA 0.404 4.745 4.340 0.001 0.000 0.202 190 R C 0.360 176.675 176.300 0.024 0.000 1.114 190 R CA 0.850 56.974 56.100 0.040 0.000 1.084 190 R CB -0.311 30.029 30.300 0.067 0.000 1.282 190 R HN 0.779 nan 8.270 nan 0.000 0.506 191 T N -2.283 112.282 114.554 0.019 0.000 2.861 191 T HA 0.517 4.868 4.350 0.001 0.000 0.287 191 T C -0.167 174.528 174.700 -0.008 0.000 1.003 191 T CA -0.848 61.250 62.100 -0.003 0.000 0.977 191 T CB 1.370 70.231 68.868 -0.012 0.000 0.996 191 T HN 0.327 nan 8.240 nan 0.000 0.448 192 V N 1.624 121.525 119.914 -0.022 0.000 3.786 192 V HA -0.139 3.982 4.120 0.001 0.000 0.539 192 V C -0.225 175.835 176.094 -0.057 0.000 0.682 192 V CA 0.155 62.437 62.300 -0.029 0.000 2.102 192 V CB -1.229 30.585 31.823 -0.015 0.000 2.498 192 V HN 1.103 nan 8.190 nan 0.000 0.520 193 L N 2.239 123.420 121.223 -0.069 0.000 2.622 193 L HA 0.845 5.185 4.340 0.001 0.000 0.258 193 L C -0.538 176.305 176.870 -0.045 0.000 0.996 193 L CA -0.684 54.087 54.840 -0.115 0.000 0.858 193 L CB 2.193 44.105 42.059 -0.246 0.000 1.449 193 L HN 0.889 nan 8.230 nan 0.000 0.411 194 I N -0.178 120.377 120.570 -0.025 0.000 2.689 194 I HA 0.698 4.868 4.170 0.001 0.000 0.299 194 I C -1.727 174.442 176.117 0.088 0.000 1.059 194 I CA -0.988 60.328 61.300 0.027 0.000 1.055 194 I CB 2.449 40.370 38.000 -0.132 0.000 1.243 194 I HN 0.442 nan 8.210 nan 0.000 0.425 195 L N 6.218 127.531 121.223 0.150 0.000 2.313 195 L HA 0.591 4.931 4.340 0.001 0.000 0.283 195 L C -1.053 175.960 176.870 0.238 0.000 1.013 195 L CA -0.387 54.549 54.840 0.160 0.000 0.816 195 L CB 1.737 43.861 42.059 0.107 0.000 1.236 195 L HN 0.530 nan 8.230 nan 0.000 0.419 196 V N 5.156 125.218 119.914 0.246 0.000 2.277 196 V HA 0.287 4.408 4.120 0.001 0.000 0.269 196 V C 0.205 176.407 176.094 0.181 0.000 1.036 196 V CA -0.771 61.689 62.300 0.266 0.000 0.821 196 V CB 0.565 32.584 31.823 0.326 0.000 1.052 196 V HN 0.887 nan 8.190 nan 0.000 0.462 197 N N 4.168 122.956 118.700 0.147 0.000 2.359 197 N HA 0.055 4.795 4.740 0.001 0.000 0.261 197 N C 1.355 176.919 175.510 0.091 0.000 1.267 197 N CA 0.751 53.858 53.050 0.095 0.000 0.864 197 N CB 1.399 39.928 38.487 0.069 0.000 1.063 197 N HN 0.694 nan 8.380 nan 0.000 0.474 198 A N 3.227 126.089 122.820 0.070 0.000 2.148 198 A HA -0.229 4.092 4.320 0.001 0.000 0.222 198 A C 1.665 179.283 177.584 0.056 0.000 1.161 198 A CA 1.634 53.708 52.037 0.062 0.000 0.662 198 A CB -0.387 18.639 19.000 0.043 0.000 0.799 198 A HN 0.905 nan 8.150 nan 0.000 0.466 199 Q N -1.622 118.209 119.800 0.051 0.000 2.378 199 Q HA 0.052 4.393 4.340 0.001 0.000 0.216 199 Q C 1.751 177.778 176.000 0.045 0.000 0.892 199 Q CA 0.401 56.228 55.803 0.040 0.000 0.931 199 Q CB 0.181 28.934 28.738 0.025 0.000 1.086 199 Q HN 0.774 nan 8.270 nan 0.000 0.528 200 Q N 0.277 120.114 119.800 0.063 0.000 2.435 200 Q HA -0.041 4.300 4.340 0.001 0.000 0.207 200 Q C 1.726 177.800 176.000 0.123 0.000 0.956 200 Q CA 0.470 56.316 55.803 0.072 0.000 0.917 200 Q CB 0.107 28.902 28.738 0.095 0.000 0.997 200 Q HN 0.154 nan 8.270 nan 0.000 0.497 201 R N 1.112 121.679 120.500 0.111 0.000 2.236 201 R HA -0.047 4.294 4.340 0.001 0.000 0.208 201 R C 1.566 177.920 176.300 0.091 0.000 1.036 201 R CA 0.896 57.062 56.100 0.110 0.000 1.001 201 R CB 0.269 30.625 30.300 0.093 0.000 0.896 201 R HN 0.021 nan 8.270 nan 0.000 0.464 202 K N 0.096 120.541 120.400 0.075 0.000 2.155 202 K HA -0.106 4.214 4.320 0.001 0.000 0.203 202 K C 1.883 178.533 176.600 0.083 0.000 1.052 202 K CA 1.120 57.445 56.287 0.063 0.000 0.948 202 K CB 0.035 32.562 32.500 0.044 0.000 0.728 202 K HN 0.072 nan 8.250 nan 0.000 0.448 203 K N 1.141 121.600 120.400 0.099 0.000 2.097 203 K HA -0.064 4.257 4.320 0.001 0.000 0.205 203 K C 1.938 178.707 176.600 0.282 0.000 1.050 203 K CA 0.951 57.323 56.287 0.142 0.000 0.938 203 K CB 0.107 32.629 32.500 0.037 0.000 0.718 203 K HN 0.047 nan 8.250 nan 0.000 0.442 204 I N 0.839 121.563 120.570 0.257 0.000 2.206 204 I HA -0.196 3.974 4.170 0.001 0.000 0.239 204 I C 1.914 178.067 176.117 0.060 0.000 1.078 204 I CA 1.165 62.561 61.300 0.160 0.000 1.367 204 I CB -0.254 37.812 38.000 0.111 0.000 1.078 204 I HN 0.180 nan 8.210 nan 0.000 0.413 205 E N 0.319 120.552 120.200 0.054 0.000 2.265 205 E HA -0.202 4.148 4.350 0.001 0.000 0.196 205 E C 2.158 178.783 176.600 0.042 0.000 0.996 205 E CA 1.262 57.679 56.400 0.029 0.000 0.832 205 E CB -0.112 29.607 29.700 0.031 0.000 0.756 205 E HN 0.330 nan 8.360 nan 0.000 0.491 206 S N 0.682 116.423 115.700 0.069 0.000 2.395 206 S HA -0.038 4.432 4.470 0.001 0.000 0.225 206 S C 1.852 176.508 174.600 0.094 0.000 1.027 206 S CA 0.166 58.413 58.200 0.079 0.000 0.965 206 S CB 0.001 63.254 63.200 0.088 0.000 0.812 206 S HN 0.245 nan 8.310 nan 0.000 0.482 207 L N 1.459 122.743 121.223 0.102 0.000 2.056 207 L HA 0.034 4.375 4.340 0.001 0.000 0.207 207 L C 2.007 178.862 176.870 -0.025 0.000 1.078 207 L CA 1.728 56.623 54.840 0.092 0.000 0.749 207 L CB -0.951 41.160 42.059 0.088 0.000 0.901 207 L HN 0.417 nan 8.230 nan 0.000 0.433 208 L N -0.830 120.367 121.223 -0.043 0.000 2.201 208 L HA -0.143 4.198 4.340 0.001 0.000 0.212 208 L C 2.522 179.380 176.870 -0.020 0.000 1.105 208 L CA 0.743 55.542 54.840 -0.069 0.000 0.775 208 L CB -0.425 41.581 42.059 -0.088 0.000 0.913 208 L HN 0.214 nan 8.230 nan 0.000 0.440 209 S N -0.440 115.272 115.700 0.019 0.000 2.406 209 S HA -0.056 4.414 4.470 0.001 0.000 0.228 209 S C 2.046 176.688 174.600 0.070 0.000 1.020 209 S CA 0.861 59.088 58.200 0.044 0.000 0.965 209 S CB -0.024 63.208 63.200 0.053 0.000 0.798 209 S HN 0.369 nan 8.310 nan 0.000 0.488 210 R N 0.270 120.829 120.500 0.098 0.000 2.153 210 R HA 0.068 4.409 4.340 0.001 0.000 0.218 210 R C 1.991 178.409 176.300 0.197 0.000 1.072 210 R CA 0.765 56.989 56.100 0.206 0.000 0.990 210 R CB -0.255 30.259 30.300 0.357 0.000 0.889 210 R HN 0.248 nan 8.270 nan 0.000 0.452 211 V N 1.373 121.226 119.914 -0.100 0.000 2.453 211 V HA -0.188 3.932 4.120 0.001 0.000 0.247 211 V C 1.558 177.646 176.094 -0.010 0.000 1.048 211 V CA 1.633 63.776 62.300 -0.262 0.000 1.049 211 V CB -0.541 31.034 31.823 -0.413 0.000 0.672 211 V HN 0.391 nan 8.190 nan 0.000 0.457 212 N N -0.086 118.631 118.700 0.028 0.000 2.166 212 N HA -0.184 4.556 4.740 0.001 0.000 0.186 212 N C 1.877 177.434 175.510 0.078 0.000 1.019 212 N CA 1.124 54.210 53.050 0.060 0.000 0.856 212 N CB -0.108 38.414 38.487 0.060 0.000 0.993 212 N HN 0.466 nan 8.380 nan 0.000 0.426 213 K N 0.563 121.019 120.400 0.094 0.000 2.097 213 K HA -0.006 4.315 4.320 0.001 0.000 0.205 213 K C 1.908 178.575 176.600 0.113 0.000 1.050 213 K CA 0.702 57.049 56.287 0.099 0.000 0.938 213 K CB 0.103 32.666 32.500 0.105 0.000 0.718 213 K HN 0.103 nan 8.250 nan 0.000 0.442 214 R N 0.907 121.502 120.500 0.157 0.000 2.115 214 R HA -0.003 4.337 4.340 0.001 0.000 0.230 214 R C 2.186 178.552 176.300 0.111 0.000 1.111 214 R CA 0.916 57.114 56.100 0.164 0.000 0.976 214 R CB -0.537 29.945 30.300 0.304 0.000 0.870 214 R HN 0.291 nan 8.270 nan 0.000 0.445 215 I N 0.740 121.365 120.570 0.091 0.000 2.226 215 I HA -0.262 3.909 4.170 0.001 0.000 0.245 215 I C 2.248 178.419 176.117 0.090 0.000 1.100 215 I CA 1.922 63.266 61.300 0.074 0.000 1.374 215 I CB -0.551 37.490 38.000 0.069 0.000 1.057 215 I HN 0.246 nan 8.210 nan 0.000 0.413 216 T N -2.343 112.263 114.554 0.086 0.000 2.951 216 T HA -0.089 4.262 4.350 0.001 0.000 0.268 216 T C 1.598 176.343 174.700 0.074 0.000 1.073 216 T CA 0.858 63.007 62.100 0.081 0.000 1.134 216 T CB -0.276 68.634 68.868 0.070 0.000 0.884 216 T HN 0.364 nan 8.240 nan 0.000 0.479 217 E N 1.521 121.765 120.200 0.072 0.000 2.047 217 E HA 0.082 4.433 4.350 0.001 0.000 0.191 217 E C 2.631 179.270 176.600 0.064 0.000 0.987 217 E CA 0.951 57.389 56.400 0.062 0.000 0.799 217 E CB -0.350 29.386 29.700 0.061 0.000 0.752 217 E HN 0.642 nan 8.360 nan 0.000 0.449 218 A N 1.324 124.188 122.820 0.073 0.000 1.933 218 A HA -0.243 4.077 4.320 0.001 0.000 0.218 218 A C 1.753 179.400 177.584 0.105 0.000 1.175 218 A CA 1.746 53.829 52.037 0.077 0.000 0.628 218 A CB -0.732 18.307 19.000 0.066 0.000 0.814 218 A HN 0.224 nan 8.150 nan 0.000 0.444 219 N N 0.043 118.816 118.700 0.122 0.000 2.166 219 N HA -0.145 4.596 4.740 0.001 0.000 0.186 219 N C 1.291 176.846 175.510 0.074 0.000 1.019 219 N CA 1.171 54.299 53.050 0.131 0.000 0.856 219 N CB -0.157 38.403 38.487 0.120 0.000 0.993 219 N HN 0.460 nan 8.380 nan 0.000 0.426 220 N N 0.856 119.592 118.700 0.061 0.000 2.270 220 N HA -0.121 4.619 4.740 0.001 0.000 0.181 220 N C 1.346 176.879 175.510 0.039 0.000 1.016 220 N CA 0.671 53.747 53.050 0.042 0.000 0.870 220 N CB -0.084 38.426 38.487 0.038 0.000 0.979 220 N HN 0.466 nan 8.380 nan 0.000 0.431 221 E N 1.285 121.513 120.200 0.047 0.000 2.086 221 E HA -0.063 4.288 4.350 0.001 0.000 0.223 221 E C 2.014 178.640 176.600 0.043 0.000 0.881 221 E CA 0.682 57.107 56.400 0.041 0.000 1.137 221 E CB -0.063 29.661 29.700 0.041 0.000 0.985 221 E HN 0.127 nan 8.360 nan 0.000 0.559 222 I N -0.392 120.210 120.570 0.053 0.000 2.419 222 I HA -0.423 3.747 4.170 0.001 0.000 0.229 222 I C 1.344 177.488 176.117 0.045 0.000 0.948 222 I CA 2.265 63.599 61.300 0.057 0.000 1.247 222 I CB -1.120 36.935 38.000 0.092 0.000 0.956 222 I HN 0.644 nan 8.210 nan 0.000 0.388 223 E N 0.551 120.778 120.200 0.044 0.000 2.216 223 E HA -0.255 4.095 4.350 0.001 0.000 0.219 223 E C 0.102 176.706 176.600 0.007 0.000 1.317 223 E CA 0.302 56.708 56.400 0.010 0.000 0.716 223 E CB -0.744 28.962 29.700 0.009 0.000 1.135 223 E HN 0.455 nan 8.360 nan 0.000 0.359 224 L N 0.000 121.233 121.223 0.016 0.000 2.949 224 L HA 0.000 4.340 4.340 0.001 0.000 0.249 224 L CA 0.000 54.851 54.840 0.018 0.000 0.813 224 L CB 0.000 42.075 42.059 0.026 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502