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 2ggt_1_A DATA FIRST_RESID 135 DATA SEQUENCE LLGGPFSLTT HTGERKTDKD YLGQWLLIYF GFTHcPDVcP EELEKMIQVV DATA SEQUENCE DEIDSITTLP DLTPLFISID PERDTKEAIA NYVKEFSPKL VGLTGTREEV DATA SEQUENCE DQVARAYRVY YSPGPKDEDE DYIVDHTIIM YLIGPDGEFL DYFGQNKRKG DATA SEQUENCE EIAASIATHM RPYR 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 135 L HA 0.000 nan 4.340 nan 0.000 0.249 135 L C 0.000 176.805 176.870 -0.108 0.000 1.165 135 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 135 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 136 L N 1.061 122.185 121.223 -0.165 0.000 2.417 136 L HA 0.630 4.972 4.340 0.005 0.000 0.268 136 L C 0.363 176.981 176.870 -0.420 0.000 1.158 136 L CA 0.421 55.006 54.840 -0.424 0.000 0.819 136 L CB 0.546 42.120 42.059 -0.809 0.000 1.112 136 L HN 0.294 nan 8.230 nan 0.000 0.458 137 G N 1.020 109.365 108.800 -0.760 0.000 2.453 137 G HA2 0.415 4.377 3.960 0.005 0.000 0.665 137 G HA3 0.415 4.377 3.960 0.005 0.000 0.665 137 G C -0.788 173.870 174.900 -0.404 0.000 1.411 137 G CA -0.454 44.236 45.100 -0.683 0.000 0.889 137 G HN 1.052 nan 8.290 nan 0.000 0.651 138 G N 0.815 109.471 108.800 -0.241 0.000 2.451 138 G HA2 0.903 4.865 3.960 0.005 0.000 0.292 138 G HA3 0.903 4.865 3.960 0.005 0.000 0.292 138 G C -3.182 171.752 174.900 0.057 0.000 1.427 138 G CA 0.110 45.163 45.100 -0.077 0.000 0.792 138 G HN 0.892 nan 8.290 nan 0.000 0.498 139 P HA 0.609 nan 4.420 nan 0.000 0.274 139 P C -1.024 176.351 177.300 0.125 0.000 1.231 139 P CA -0.295 62.802 63.100 -0.005 0.000 0.790 139 P CB 0.789 32.467 31.700 -0.038 0.000 0.951 140 F N -2.139 117.854 119.950 0.072 0.000 2.640 140 F HA 0.782 5.312 4.527 0.004 0.000 0.324 140 F C -0.621 175.207 175.800 0.046 0.000 1.077 140 F CA -1.300 56.734 58.000 0.057 0.000 0.965 140 F CB 1.384 40.416 39.000 0.055 0.000 1.351 140 F HN 0.246 nan 8.300 nan 0.000 0.487 141 S N 1.717 117.634 115.700 0.363 0.000 2.737 141 S HA 0.777 5.250 4.470 0.005 0.000 0.269 141 S C -1.474 173.270 174.600 0.240 0.000 1.150 141 S CA -0.383 57.950 58.200 0.222 0.000 1.077 141 S CB 0.218 63.473 63.200 0.093 0.000 1.075 141 S HN 0.733 nan 8.310 nan 0.000 0.476 142 L N 2.247 123.640 121.223 0.283 0.000 2.397 142 L HA 0.704 5.047 4.340 0.005 0.000 0.251 142 L C -0.506 176.435 176.870 0.118 0.000 1.064 142 L CA -0.966 53.966 54.840 0.154 0.000 0.859 142 L CB 2.510 44.602 42.059 0.055 0.000 1.468 142 L HN 0.428 nan 8.230 nan 0.000 0.411 143 T N -0.701 113.888 114.554 0.059 0.000 2.856 143 T HA 0.468 4.821 4.350 0.005 0.000 0.283 143 T C -0.138 174.593 174.700 0.050 0.000 1.008 143 T CA -0.614 61.519 62.100 0.054 0.000 0.997 143 T CB 1.701 70.589 68.868 0.034 0.000 0.992 143 T HN 0.750 nan 8.240 nan 0.000 0.454 144 T N -0.424 114.157 114.554 0.045 0.000 2.813 144 T HA 0.103 4.456 4.350 0.005 0.000 0.297 144 T C 1.564 176.260 174.700 -0.007 0.000 1.036 144 T CA -0.417 61.700 62.100 0.027 0.000 1.044 144 T CB 0.382 69.237 68.868 -0.023 0.000 0.993 144 T HN 0.808 nan 8.240 nan 0.000 0.535 145 H N 0.210 119.324 119.070 0.073 0.000 2.521 145 H HA -0.007 4.551 4.556 0.005 0.000 0.286 145 H C 1.483 176.848 175.328 0.063 0.000 1.034 145 H CA 1.408 57.502 56.048 0.076 0.000 1.278 145 H CB -0.999 28.824 29.762 0.101 0.000 1.386 145 H HN 0.765 nan 8.280 nan 0.000 0.567 146 T N -3.644 110.645 114.554 -0.440 0.000 3.163 146 T HA 0.397 4.750 4.350 0.005 0.000 0.252 146 T C 1.612 176.248 174.700 -0.107 0.000 1.056 146 T CA 0.319 62.271 62.100 -0.247 0.000 0.947 146 T CB -0.186 68.499 68.868 -0.304 0.000 1.016 146 T HN 0.591 nan 8.240 nan 0.000 0.554 147 G N 1.202 109.965 108.800 -0.063 0.000 2.225 147 G HA2 -0.285 3.677 3.960 0.005 0.000 0.254 147 G HA3 -0.285 3.677 3.960 0.005 0.000 0.254 147 G C -0.103 174.785 174.900 -0.020 0.000 0.988 147 G CA 0.158 45.244 45.100 -0.023 0.000 0.625 147 G HN 0.755 nan 8.290 nan 0.000 0.527 148 E N 0.962 121.141 120.200 -0.035 0.000 2.366 148 E HA 0.339 4.692 4.350 0.005 0.000 0.266 148 E C 0.826 177.430 176.600 0.007 0.000 1.015 148 E CA -0.592 55.797 56.400 -0.019 0.000 0.906 148 E CB 0.276 29.957 29.700 -0.033 0.000 0.979 148 E HN 0.429 nan 8.360 nan 0.000 0.443 149 R N 3.942 124.449 120.500 0.012 0.000 2.442 149 R HA 0.143 4.486 4.340 0.005 0.000 0.291 149 R C -0.672 175.651 176.300 0.038 0.000 1.069 149 R CA 0.257 56.377 56.100 0.033 0.000 1.022 149 R CB 0.492 30.807 30.300 0.025 0.000 0.976 149 R HN 0.391 nan 8.270 nan 0.000 0.443 150 K N 2.186 122.642 120.400 0.095 0.000 2.501 150 K HA 0.225 4.548 4.320 0.005 0.000 0.252 150 K C -0.844 175.852 176.600 0.160 0.000 0.934 150 K CA -0.772 55.579 56.287 0.107 0.000 0.797 150 K CB 2.306 34.905 32.500 0.165 0.000 1.270 150 K HN 0.793 nan 8.250 nan 0.000 0.431 151 T N -2.536 112.002 114.554 -0.027 0.000 2.910 151 T HA 0.148 4.500 4.350 0.005 0.000 0.279 151 T C 1.023 175.428 174.700 -0.492 0.000 0.989 151 T CA -0.507 61.434 62.100 -0.265 0.000 0.968 151 T CB 0.863 69.608 68.868 -0.205 0.000 1.135 151 T HN 0.683 nan 8.240 nan 0.000 0.562 152 D N -0.146 119.632 120.400 -1.038 0.000 2.264 152 D HA -0.101 4.541 4.640 0.005 0.000 0.208 152 D C 1.353 177.569 176.300 -0.140 0.000 0.966 152 D CA 0.539 54.120 54.000 -0.699 0.000 0.864 152 D CB -0.029 40.304 40.800 -0.778 0.000 0.933 152 D HN 0.356 nan 8.370 nan 0.000 0.499 153 K N 0.679 120.980 120.400 -0.164 0.000 2.288 153 K HA -0.050 4.273 4.320 0.005 0.000 0.201 153 K C 1.244 177.799 176.600 -0.075 0.000 1.048 153 K CA 0.422 56.659 56.287 -0.083 0.000 0.956 153 K CB -0.110 32.337 32.500 -0.089 0.000 0.746 153 K HN 0.198 nan 8.250 nan 0.000 0.461 154 D N -0.257 120.065 120.400 -0.131 0.000 2.371 154 D HA -0.094 4.549 4.640 0.005 0.000 0.221 154 D C 0.699 176.760 176.300 -0.400 0.000 0.986 154 D CA 0.786 54.625 54.000 -0.268 0.000 0.899 154 D CB 0.099 40.699 40.800 -0.333 0.000 0.902 154 D HN 0.303 nan 8.370 nan 0.000 0.530 155 Y N -0.166 120.124 120.300 -0.018 0.000 2.531 155 Y HA 0.254 4.807 4.550 0.005 0.000 0.249 155 Y C 0.903 176.798 175.900 -0.008 0.000 1.168 155 Y CA -0.512 57.596 58.100 0.015 0.000 1.226 155 Y CB 0.674 39.170 38.460 0.059 0.000 1.177 155 Y HN -0.182 nan 8.280 nan 0.000 0.527 156 L N 0.925 122.190 121.223 0.070 0.000 2.559 156 L HA 0.075 4.418 4.340 0.005 0.000 0.274 156 L C 1.229 178.115 176.870 0.027 0.000 1.205 156 L CA 1.356 56.211 54.840 0.023 0.000 0.907 156 L CB 0.313 42.371 42.059 -0.001 0.000 1.153 156 L HN 0.673 nan 8.230 nan 0.000 0.490 157 G N 2.882 111.687 108.800 0.009 0.000 2.175 157 G HA2 -0.222 3.741 3.960 0.005 0.000 0.244 157 G HA3 -0.222 3.741 3.960 0.005 0.000 0.244 157 G C 0.112 175.054 174.900 0.070 0.000 0.982 157 G CA -0.167 44.953 45.100 0.034 0.000 0.641 157 G HN 0.598 nan 8.290 nan 0.000 0.527 158 Q N -1.042 118.798 119.800 0.067 0.000 2.306 158 Q HA 0.535 4.878 4.340 0.005 0.000 0.265 158 Q C -0.725 175.278 176.000 0.006 0.000 1.022 158 Q CA -1.013 54.874 55.803 0.139 0.000 0.853 158 Q CB 1.382 30.257 28.738 0.229 0.000 1.327 158 Q HN 0.291 nan 8.270 nan 0.000 0.449 159 W N 2.912 124.232 121.300 0.033 0.000 2.356 159 W HA 0.322 4.984 4.660 0.003 0.000 0.311 159 W C -0.524 176.007 176.519 0.020 0.000 1.328 159 W CA -0.100 57.248 57.345 0.004 0.000 1.251 159 W CB 0.209 29.655 29.460 -0.023 0.000 1.280 159 W HN 0.331 nan 8.180 nan 0.000 0.524 160 L N 5.076 126.409 121.223 0.184 0.000 2.365 160 L HA 0.577 4.919 4.340 0.005 0.000 0.273 160 L C -0.798 176.158 176.870 0.143 0.000 1.000 160 L CA -1.316 53.588 54.840 0.106 0.000 0.819 160 L CB 1.357 43.413 42.059 -0.005 0.000 1.284 160 L HN 0.155 nan 8.230 nan 0.000 0.418 161 L N 4.391 125.684 121.223 0.117 0.000 2.316 161 L HA 0.610 4.953 4.340 0.005 0.000 0.280 161 L C -0.643 176.300 176.870 0.121 0.000 1.006 161 L CA 0.074 55.008 54.840 0.156 0.000 0.836 161 L CB 1.208 43.342 42.059 0.125 0.000 1.221 161 L HN 0.412 nan 8.230 nan 0.000 0.418 162 I N 4.475 125.151 120.570 0.177 0.000 2.648 162 I HA 0.444 4.617 4.170 0.005 0.000 0.304 162 I C -1.435 174.888 176.117 0.343 0.000 1.009 162 I CA -0.978 60.370 61.300 0.080 0.000 1.114 162 I CB 1.977 39.906 38.000 -0.117 0.000 1.293 162 I HN 0.575 nan 8.210 nan 0.000 0.449 163 Y N 4.820 125.155 120.300 0.057 0.000 2.442 163 Y HA 0.493 5.044 4.550 0.003 0.000 0.330 163 Y C -1.891 174.074 175.900 0.108 0.000 1.100 163 Y CA -1.082 57.170 58.100 0.252 0.000 1.034 163 Y CB 1.323 39.902 38.460 0.198 0.000 1.285 163 Y HN 0.321 nan 8.280 nan 0.000 0.440 164 F N 4.691 124.331 119.950 -0.517 0.000 2.422 164 F HA 0.832 5.362 4.527 0.006 0.000 0.333 164 F C 0.829 176.054 175.800 -0.958 0.000 1.095 164 F CA 0.072 57.692 58.000 -0.633 0.000 1.038 164 F CB 2.042 40.762 39.000 -0.466 0.000 1.156 164 F HN 0.722 nan 8.300 nan 0.000 0.483 165 G N 1.839 110.373 108.800 -0.444 0.000 2.500 165 G HA2 0.546 4.508 3.960 0.005 0.000 0.299 165 G HA3 0.546 4.508 3.960 0.005 0.000 0.299 165 G C -2.062 172.999 174.900 0.268 0.000 1.242 165 G CA -0.785 44.155 45.100 -0.267 0.000 0.859 165 G HN 0.676 nan 8.290 nan 0.000 0.481 166 F N -1.072 119.025 119.950 0.246 0.000 2.608 166 F HA 0.580 5.109 4.527 0.003 0.000 0.309 166 F C 1.105 176.904 175.800 -0.002 0.000 1.103 166 F CA -0.008 58.108 58.000 0.194 0.000 0.954 166 F CB 1.556 40.636 39.000 0.133 0.000 1.267 166 F HN 0.715 nan 8.300 nan 0.000 0.444 167 T N -1.784 112.575 114.554 -0.326 0.000 2.788 167 T HA -0.180 4.173 4.350 0.005 0.000 0.268 167 T C 0.843 175.027 174.700 -0.859 0.000 1.044 167 T CA 1.890 63.267 62.100 -1.204 0.000 1.139 167 T CB -0.922 67.373 68.868 -0.955 0.000 0.867 167 T HN 0.819 nan 8.240 nan 0.000 0.454 168 H N -0.147 118.729 119.070 -0.324 0.000 2.682 168 H HA 0.378 4.936 4.556 0.004 0.000 0.293 168 H C 0.416 175.464 175.328 -0.466 0.000 1.080 168 H CA -0.598 55.310 56.048 -0.233 0.000 1.189 168 H CB -1.193 28.548 29.762 -0.034 0.000 1.311 168 H HN 0.339 nan 8.280 nan 0.000 0.599 169 c N 2.953 121.078 118.600 -0.792 0.000 2.540 169 c HA 0.073 4.646 4.570 0.005 0.000 0.377 169 c C -0.507 173.472 174.090 -0.185 0.000 1.274 169 c CA -1.699 54.200 56.329 -0.718 0.000 1.718 169 c CB 0.116 42.327 42.510 -0.498 0.000 2.391 169 c HN 0.491 nan 8.230 nan 0.000 0.565 170 P HA -0.091 nan 4.420 nan 0.000 0.214 170 P C 0.664 177.978 177.300 0.023 0.000 1.163 170 P CA 1.879 64.985 63.100 0.010 0.000 0.889 170 P CB 0.209 31.937 31.700 0.045 0.000 0.790 171 D N -2.339 118.083 120.400 0.037 0.000 2.403 171 D HA 0.051 4.694 4.640 0.005 0.000 0.280 171 D C 1.907 178.245 176.300 0.063 0.000 1.091 171 D CA 0.187 54.215 54.000 0.048 0.000 0.884 171 D CB 0.053 40.880 40.800 0.045 0.000 1.427 171 D HN -0.067 nan 8.370 nan 0.000 0.504 172 V N 1.876 121.845 119.914 0.092 0.000 2.307 172 V HA -0.222 3.901 4.120 0.005 0.000 0.245 172 V C 2.780 178.965 176.094 0.151 0.000 1.045 172 V CA 1.529 63.906 62.300 0.129 0.000 1.024 172 V CB -0.798 31.127 31.823 0.169 0.000 0.651 172 V HN 0.281 nan 8.190 nan 0.000 0.449 173 c N 0.077 118.806 118.600 0.216 0.000 2.432 173 c HA -0.052 4.520 4.570 0.005 0.000 0.277 173 c C 0.619 174.691 174.090 -0.030 0.000 1.249 173 c CA 0.973 57.451 56.329 0.249 0.000 1.725 173 c CB -2.302 40.459 42.510 0.418 0.000 2.028 173 c HN 0.439 nan 8.230 nan 0.000 0.477 174 P HA -0.155 nan 4.420 nan 0.000 0.215 174 P C 1.564 178.837 177.300 -0.046 0.000 1.153 174 P CA 1.471 64.592 63.100 0.035 0.000 0.853 174 P CB -0.228 31.560 31.700 0.146 0.000 0.788 175 E N -0.221 119.958 120.200 -0.034 0.000 2.077 175 E HA -0.221 4.131 4.350 0.005 0.000 0.193 175 E C 1.623 178.139 176.600 -0.140 0.000 0.989 175 E CA 1.076 57.445 56.400 -0.051 0.000 0.800 175 E CB -0.114 29.580 29.700 -0.011 0.000 0.746 175 E HN 0.136 nan 8.360 nan 0.000 0.452 176 E N 0.560 120.627 120.200 -0.223 0.000 2.076 176 E HA -0.092 4.260 4.350 0.005 0.000 0.190 176 E C 2.368 178.619 176.600 -0.581 0.000 0.979 176 E CA 0.494 56.641 56.400 -0.422 0.000 0.807 176 E CB -0.240 29.079 29.700 -0.635 0.000 0.761 176 E HN 0.367 nan 8.360 nan 0.000 0.454 177 L N 0.809 121.625 121.223 -0.678 0.000 2.017 177 L HA -0.168 4.175 4.340 0.005 0.000 0.208 177 L C 2.467 179.002 176.870 -0.558 0.000 1.073 177 L CA 1.272 55.627 54.840 -0.808 0.000 0.745 177 L CB -0.477 40.708 42.059 -1.457 0.000 0.894 177 L HN 0.096 nan 8.230 nan 0.000 0.432 178 E N 0.356 120.353 120.200 -0.338 0.000 2.086 178 E HA -0.321 4.032 4.350 0.005 0.000 0.200 178 E C 2.188 178.715 176.600 -0.121 0.000 1.012 178 E CA 1.787 58.137 56.400 -0.083 0.000 0.812 178 E CB -0.059 29.649 29.700 0.013 0.000 0.743 178 E HN 0.279 nan 8.360 nan 0.000 0.453 179 K N 0.514 120.823 120.400 -0.151 0.000 2.044 179 K HA -0.243 4.080 4.320 0.005 0.000 0.210 179 K C 2.204 178.710 176.600 -0.156 0.000 1.049 179 K CA 1.738 57.941 56.287 -0.140 0.000 0.927 179 K CB -0.153 32.263 32.500 -0.140 0.000 0.713 179 K HN 0.087 nan 8.250 nan 0.000 0.443 180 M N 0.527 120.003 119.600 -0.207 0.000 2.073 180 M HA -0.227 4.255 4.480 0.005 0.000 0.258 180 M C 1.645 177.867 176.300 -0.131 0.000 1.070 180 M CA 1.664 56.857 55.300 -0.179 0.000 1.103 180 M CB -0.108 32.358 32.600 -0.222 0.000 1.321 180 M HN 0.163 nan 8.290 nan 0.000 0.405 181 I N 0.337 120.829 120.570 -0.131 0.000 2.454 181 I HA -0.262 3.910 4.170 0.005 0.000 0.254 181 I C 2.247 178.325 176.117 -0.065 0.000 1.156 181 I CA 1.507 62.761 61.300 -0.078 0.000 1.433 181 I CB -1.674 36.301 38.000 -0.041 0.000 1.082 181 I HN 0.519 nan 8.210 nan 0.000 0.432 182 Q N -0.055 119.700 119.800 -0.075 0.000 2.212 182 Q HA -0.034 4.309 4.340 0.005 0.000 0.199 182 Q C 2.462 178.417 176.000 -0.076 0.000 0.950 182 Q CA 0.830 56.593 55.803 -0.067 0.000 0.863 182 Q CB -0.082 28.615 28.738 -0.068 0.000 0.944 182 Q HN 0.333 nan 8.270 nan 0.000 0.465 183 V N 1.532 121.388 119.914 -0.097 0.000 2.252 183 V HA -0.242 3.881 4.120 0.005 0.000 0.249 183 V C 2.426 178.466 176.094 -0.090 0.000 1.056 183 V CA 2.043 64.275 62.300 -0.114 0.000 1.022 183 V CB -0.804 30.927 31.823 -0.154 0.000 0.641 183 V HN 0.402 nan 8.190 nan 0.000 0.445 184 V N -1.274 118.596 119.914 -0.073 0.000 3.078 184 V HA -0.144 3.979 4.120 0.005 0.000 0.265 184 V C 1.797 177.865 176.094 -0.043 0.000 1.122 184 V CA 2.263 64.533 62.300 -0.049 0.000 1.141 184 V CB -0.551 31.257 31.823 -0.025 0.000 0.735 184 V HN 0.491 nan 8.190 nan 0.000 0.498 185 D N 0.336 120.707 120.400 -0.048 0.000 2.201 185 D HA -0.021 4.622 4.640 0.005 0.000 0.209 185 D C 2.050 178.321 176.300 -0.047 0.000 0.961 185 D CA 1.348 55.323 54.000 -0.041 0.000 0.861 185 D CB -0.034 40.743 40.800 -0.038 0.000 0.997 185 D HN 0.650 nan 8.370 nan 0.000 0.486 186 E N 0.049 120.214 120.200 -0.058 0.000 2.130 186 E HA -0.187 4.166 4.350 0.005 0.000 0.196 186 E C 1.870 178.431 176.600 -0.065 0.000 0.998 186 E CA 0.986 57.349 56.400 -0.061 0.000 0.806 186 E CB 0.009 29.666 29.700 -0.072 0.000 0.738 186 E HN 0.217 nan 8.360 nan 0.000 0.459 187 I N 0.683 121.210 120.570 -0.072 0.000 2.188 187 I HA -0.214 3.959 4.170 0.005 0.000 0.237 187 I C 1.934 178.012 176.117 -0.065 0.000 1.073 187 I CA 1.115 62.366 61.300 -0.081 0.000 1.359 187 I CB -0.212 37.725 38.000 -0.105 0.000 1.083 187 I HN 0.007 nan 8.210 nan 0.000 0.412 188 D N 0.401 120.772 120.400 -0.048 0.000 2.172 188 D HA -0.237 4.406 4.640 0.005 0.000 0.196 188 D C 2.253 178.537 176.300 -0.027 0.000 0.999 188 D CA 1.626 55.608 54.000 -0.030 0.000 0.856 188 D CB -0.480 40.311 40.800 -0.016 0.000 0.934 188 D HN 0.269 nan 8.370 nan 0.000 0.453 189 S N -0.042 115.639 115.700 -0.030 0.000 2.434 189 S HA -0.205 4.268 4.470 0.005 0.000 0.240 189 S C 0.943 175.525 174.600 -0.031 0.000 1.052 189 S CA 0.854 59.036 58.200 -0.029 0.000 1.198 189 S CB -0.394 62.786 63.200 -0.034 0.000 1.124 189 S HN 0.188 nan 8.310 nan 0.000 0.426 190 I N 2.397 122.942 120.570 -0.040 0.000 2.598 190 I HA 0.029 4.202 4.170 0.005 0.000 0.284 190 I C 1.741 177.835 176.117 -0.039 0.000 1.140 190 I CA 0.749 62.024 61.300 -0.041 0.000 1.420 190 I CB 0.612 38.581 38.000 -0.051 0.000 1.387 190 I HN 0.592 nan 8.210 nan 0.000 0.553 191 T N -0.340 114.197 114.554 -0.028 0.000 3.037 191 T HA -0.054 4.298 4.350 0.005 0.000 0.251 191 T C 1.463 176.153 174.700 -0.017 0.000 1.079 191 T CA 0.622 62.710 62.100 -0.020 0.000 1.067 191 T CB -0.176 68.684 68.868 -0.014 0.000 0.948 191 T HN 0.712 nan 8.240 nan 0.000 0.496 192 T N 0.513 115.055 114.554 -0.021 0.000 3.054 192 T HA 0.358 4.711 4.350 0.005 0.000 0.259 192 T C 0.782 175.467 174.700 -0.025 0.000 1.092 192 T CA -0.261 61.830 62.100 -0.015 0.000 1.121 192 T CB -0.485 68.376 68.868 -0.012 0.000 0.912 192 T HN 0.315 nan 8.240 nan 0.000 0.489 193 L N 3.024 124.215 121.223 -0.053 0.000 2.397 193 L HA 0.341 4.684 4.340 0.005 0.000 0.271 193 L C -1.912 174.896 176.870 -0.102 0.000 1.148 193 L CA -2.245 52.533 54.840 -0.103 0.000 0.825 193 L CB 0.200 42.176 42.059 -0.137 0.000 1.117 193 L HN 0.059 nan 8.230 nan 0.000 0.456 194 P HA 0.022 nan 4.420 nan 0.000 0.271 194 P C -0.868 176.374 177.300 -0.096 0.000 1.233 194 P CA -0.442 62.603 63.100 -0.093 0.000 0.789 194 P CB 0.383 32.022 31.700 -0.102 0.000 0.951 195 D N 0.293 120.700 120.400 0.012 0.000 2.478 195 D HA 0.022 4.665 4.640 0.005 0.000 0.234 195 D C 0.090 176.424 176.300 0.058 0.000 1.154 195 D CA 0.599 54.622 54.000 0.040 0.000 0.874 195 D CB 0.310 41.167 40.800 0.096 0.000 1.198 195 D HN 0.209 nan 8.370 nan 0.000 0.455 196 L N 1.507 122.761 121.223 0.052 0.000 2.313 196 L HA 0.220 4.562 4.340 0.005 0.000 0.283 196 L C -0.248 176.684 176.870 0.103 0.000 1.013 196 L CA -0.363 54.537 54.840 0.099 0.000 0.816 196 L CB 1.559 43.638 42.059 0.033 0.000 1.236 196 L HN 0.215 nan 8.230 nan 0.000 0.419 197 T N 6.120 120.753 114.554 0.133 0.000 2.753 197 T HA 0.362 4.715 4.350 0.005 0.000 0.297 197 T C -2.467 172.267 174.700 0.058 0.000 0.981 197 T CA -1.076 61.088 62.100 0.106 0.000 0.956 197 T CB 1.163 70.116 68.868 0.143 0.000 0.936 197 T HN 0.388 nan 8.240 nan 0.000 0.463 198 P HA 0.422 nan 4.420 nan 0.000 0.285 198 P C -1.064 176.239 177.300 0.004 0.000 1.259 198 P CA -0.547 62.565 63.100 0.020 0.000 0.794 198 P CB 1.071 32.776 31.700 0.007 0.000 0.940 199 L N 3.869 125.075 121.223 -0.028 0.000 2.362 199 L HA 0.517 4.860 4.340 0.005 0.000 0.275 199 L C -0.210 176.640 176.870 -0.032 0.000 0.998 199 L CA -0.985 53.805 54.840 -0.083 0.000 0.820 199 L CB 1.741 43.636 42.059 -0.274 0.000 1.270 199 L HN 0.308 nan 8.230 nan 0.000 0.415 200 F N 4.908 124.770 119.950 -0.147 0.000 2.427 200 F HA 0.668 5.197 4.527 0.004 0.000 0.346 200 F C -0.723 174.922 175.800 -0.258 0.000 1.120 200 F CA -0.602 57.315 58.000 -0.137 0.000 1.033 200 F CB 0.893 39.885 39.000 -0.014 0.000 1.126 200 F HN 0.213 nan 8.300 nan 0.000 0.462 201 I N 5.013 124.921 120.570 -1.102 0.000 2.436 201 I HA 0.235 4.407 4.170 0.005 0.000 0.289 201 I C -0.327 175.082 176.117 -1.181 0.000 1.010 201 I CA -0.877 59.761 61.300 -1.103 0.000 1.098 201 I CB 1.958 39.174 38.000 -1.308 0.000 1.266 201 I HN 0.580 nan 8.210 nan 0.000 0.434 202 S N 6.673 121.827 115.700 -0.909 0.000 2.489 202 S HA 0.404 4.877 4.470 0.005 0.000 0.277 202 S C 0.654 175.019 174.600 -0.392 0.000 1.230 202 S CA -0.713 57.105 58.200 -0.636 0.000 1.053 202 S CB 0.470 63.472 63.200 -0.330 0.000 0.955 202 S HN 0.575 nan 8.310 nan 0.000 0.488 203 I N 1.375 121.746 120.570 -0.332 0.000 3.856 203 I HA 0.444 4.616 4.170 0.005 0.000 0.333 203 I C -0.084 175.887 176.117 -0.243 0.000 1.525 203 I CA -0.134 60.900 61.300 -0.443 0.000 1.173 203 I CB -0.091 37.511 38.000 -0.663 0.000 1.175 203 I HN 0.400 nan 8.210 nan 0.000 0.424 204 D N 3.132 123.480 120.400 -0.087 0.000 2.795 204 D HA 0.274 4.916 4.640 0.005 0.000 0.335 204 D C -1.336 174.981 176.300 0.028 0.000 1.262 204 D CA -2.165 51.847 54.000 0.020 0.000 0.885 204 D CB 0.951 41.837 40.800 0.143 0.000 1.047 204 D HN 0.123 nan 8.370 nan 0.000 0.500 205 P HA -0.177 nan 4.420 nan 0.000 0.220 205 P C 1.302 178.623 177.300 0.036 0.000 1.148 205 P CA 0.836 63.931 63.100 -0.009 0.000 0.803 205 P CB 0.421 32.102 31.700 -0.031 0.000 0.782 206 E N 0.864 121.100 120.200 0.060 0.000 2.114 206 E HA -0.227 4.126 4.350 0.005 0.000 0.199 206 E C 1.948 178.604 176.600 0.093 0.000 1.008 206 E CA 1.714 58.163 56.400 0.082 0.000 0.810 206 E CB -0.231 29.543 29.700 0.123 0.000 0.739 206 E HN 0.212 nan 8.360 nan 0.000 0.456 207 R N -0.811 119.754 120.500 0.108 0.000 2.344 207 R HA 0.120 4.463 4.340 0.005 0.000 0.209 207 R C 0.055 176.426 176.300 0.119 0.000 0.886 207 R CA 0.386 56.546 56.100 0.100 0.000 1.040 207 R CB 0.540 30.883 30.300 0.070 0.000 1.114 207 R HN 0.062 nan 8.270 nan 0.000 0.547 208 D N 2.383 122.848 120.400 0.108 0.000 3.110 208 D HA 0.014 4.656 4.640 0.005 0.000 0.254 208 D C 0.177 176.520 176.300 0.072 0.000 1.283 208 D CA 0.182 54.242 54.000 0.100 0.000 0.944 208 D CB 0.390 41.252 40.800 0.103 0.000 1.066 208 D HN 0.144 nan 8.370 nan 0.000 0.496 209 T N -2.229 112.368 114.554 0.070 0.000 2.788 209 T HA -0.119 4.233 4.350 0.005 0.000 0.333 209 T C 1.397 176.143 174.700 0.075 0.000 1.090 209 T CA -0.280 61.857 62.100 0.061 0.000 1.094 209 T CB 1.266 70.169 68.868 0.058 0.000 0.999 209 T HN 0.238 nan 8.240 nan 0.000 0.549 210 K N 0.448 120.892 120.400 0.074 0.000 2.209 210 K HA -0.163 4.160 4.320 0.005 0.000 0.204 210 K C 1.525 178.197 176.600 0.119 0.000 1.048 210 K CA 1.667 58.014 56.287 0.099 0.000 0.940 210 K CB -0.103 32.443 32.500 0.076 0.000 0.729 210 K HN 0.701 nan 8.250 nan 0.000 0.451 211 E N 0.645 120.900 120.200 0.092 0.000 2.190 211 E HA 0.062 4.415 4.350 0.005 0.000 0.191 211 E C 1.803 178.453 176.600 0.083 0.000 0.978 211 E CA 0.891 57.344 56.400 0.089 0.000 0.839 211 E CB -0.126 29.614 29.700 0.066 0.000 0.787 211 E HN 0.419 nan 8.360 nan 0.000 0.473 212 A N 1.183 124.049 122.820 0.077 0.000 1.859 212 A HA -0.256 4.066 4.320 0.005 0.000 0.218 212 A C 2.258 179.893 177.584 0.085 0.000 1.209 212 A CA 1.737 53.811 52.037 0.061 0.000 0.639 212 A CB -0.976 18.063 19.000 0.065 0.000 0.835 212 A HN 0.230 nan 8.150 nan 0.000 0.450 213 I N -0.421 120.228 120.570 0.132 0.000 2.208 213 I HA -0.311 3.861 4.170 0.005 0.000 0.245 213 I C 2.967 179.197 176.117 0.190 0.000 1.097 213 I CA 1.140 62.569 61.300 0.215 0.000 1.363 213 I CB -0.304 37.840 38.000 0.239 0.000 1.051 213 I HN 0.403 nan 8.210 nan 0.000 0.413 214 A N 0.646 123.575 122.820 0.182 0.000 1.978 214 A HA -0.261 4.062 4.320 0.005 0.000 0.220 214 A C 1.974 179.602 177.584 0.074 0.000 1.170 214 A CA 2.289 54.422 52.037 0.160 0.000 0.636 214 A CB -1.043 18.104 19.000 0.245 0.000 0.810 214 A HN 0.523 nan 8.150 nan 0.000 0.448 215 N N -1.819 116.929 118.700 0.081 0.000 2.058 215 N HA -0.200 4.543 4.740 0.005 0.000 0.191 215 N C 1.723 177.270 175.510 0.062 0.000 1.037 215 N CA 1.586 54.667 53.050 0.052 0.000 0.848 215 N CB -0.355 38.155 38.487 0.039 0.000 1.021 215 N HN 0.522 nan 8.380 nan 0.000 0.422 216 Y N 1.445 121.704 120.300 -0.067 0.000 2.151 216 Y HA -0.201 4.351 4.550 0.004 0.000 0.284 216 Y C 2.263 178.141 175.900 -0.036 0.000 1.166 216 Y CA 0.988 59.042 58.100 -0.076 0.000 1.163 216 Y CB -0.656 37.766 38.460 -0.064 0.000 0.974 216 Y HN -0.113 nan 8.280 nan 0.000 0.511 217 V N 1.318 121.257 119.914 0.042 0.000 2.379 217 V HA -0.209 3.913 4.120 0.005 0.000 0.245 217 V C 2.388 178.449 176.094 -0.055 0.000 1.044 217 V CA 2.204 64.486 62.300 -0.029 0.000 1.036 217 V CB -0.459 31.261 31.823 -0.171 0.000 0.664 217 V HN 0.469 nan 8.190 nan 0.000 0.453 218 K N -0.531 119.802 120.400 -0.111 0.000 2.418 218 K HA -0.077 4.246 4.320 0.005 0.000 0.195 218 K C 1.442 177.941 176.600 -0.169 0.000 1.035 218 K CA 0.864 57.088 56.287 -0.104 0.000 1.003 218 K CB -0.252 32.207 32.500 -0.069 0.000 0.793 218 K HN 0.335 nan 8.250 nan 0.000 0.494 219 E N 0.578 120.597 120.200 -0.301 0.000 2.267 219 E HA -0.111 4.242 4.350 0.005 0.000 0.197 219 E C 1.391 177.587 176.600 -0.674 0.000 0.998 219 E CA 1.057 57.131 56.400 -0.544 0.000 0.830 219 E CB -0.335 28.885 29.700 -0.800 0.000 0.751 219 E HN 0.485 nan 8.360 nan 0.000 0.491 220 F N -0.985 118.822 119.950 -0.239 0.000 2.453 220 F HA 0.214 4.745 4.527 0.005 0.000 0.284 220 F C 1.057 176.765 175.800 -0.153 0.000 1.065 220 F CA 0.086 57.953 58.000 -0.221 0.000 1.411 220 F CB 0.613 39.438 39.000 -0.292 0.000 1.131 220 F HN -0.299 nan 8.300 nan 0.000 0.582 221 S N -0.742 114.983 115.700 0.043 0.000 2.542 221 S HA 0.266 4.739 4.470 0.005 0.000 0.276 221 S C -2.090 172.509 174.600 -0.001 0.000 1.148 221 S CA -1.079 57.128 58.200 0.012 0.000 0.886 221 S CB 1.403 64.616 63.200 0.022 0.000 1.109 221 S HN -0.223 nan 8.310 nan 0.000 0.458 222 P HA -0.093 nan 4.420 nan 0.000 0.216 222 P C 0.606 177.934 177.300 0.046 0.000 1.150 222 P CA 1.237 64.350 63.100 0.021 0.000 0.843 222 P CB 0.128 31.841 31.700 0.021 0.000 0.787 223 K N -1.090 119.336 120.400 0.042 0.000 2.432 223 K HA 0.090 4.413 4.320 0.005 0.000 0.196 223 K C 1.098 177.741 176.600 0.072 0.000 1.038 223 K CA -0.054 56.270 56.287 0.061 0.000 0.986 223 K CB -0.141 32.386 32.500 0.045 0.000 0.782 223 K HN 0.156 nan 8.250 nan 0.000 0.485 224 L N 2.303 123.554 121.223 0.047 0.000 2.360 224 L HA 0.133 4.476 4.340 0.005 0.000 0.276 224 L C -0.647 176.265 176.870 0.070 0.000 1.121 224 L CA -0.101 54.761 54.840 0.038 0.000 0.845 224 L CB 0.832 42.888 42.059 -0.004 0.000 1.143 224 L HN -0.159 nan 8.230 nan 0.000 0.452 225 V N 4.538 124.533 119.914 0.136 0.000 2.472 225 V HA 0.620 4.743 4.120 0.005 0.000 0.290 225 V C 0.663 176.887 176.094 0.216 0.000 1.037 225 V CA -0.437 62.018 62.300 0.259 0.000 0.908 225 V CB 1.595 33.575 31.823 0.262 0.000 0.985 225 V HN 0.926 nan 8.190 nan 0.000 0.454 226 G N 4.180 113.189 108.800 0.347 0.000 2.453 226 G HA2 0.804 4.767 3.960 0.005 0.000 0.323 226 G HA3 0.804 4.767 3.960 0.005 0.000 0.323 226 G C -1.458 173.546 174.900 0.174 0.000 1.198 226 G CA -0.587 44.672 45.100 0.264 0.000 0.959 226 G HN 0.589 nan 8.290 nan 0.000 0.482 227 L N 0.608 121.809 121.223 -0.036 0.000 2.472 227 L HA 0.729 5.071 4.340 0.005 0.000 0.260 227 L C -0.174 176.588 176.870 -0.180 0.000 0.963 227 L CA -0.826 53.954 54.840 -0.099 0.000 0.829 227 L CB 2.800 44.730 42.059 -0.214 0.000 1.348 227 L HN 0.710 nan 8.230 nan 0.000 0.408 228 T N -0.842 113.649 114.554 -0.106 0.000 2.731 228 T HA 0.905 5.257 4.350 0.005 0.000 0.300 228 T C -0.293 174.368 174.700 -0.064 0.000 1.283 228 T CA -0.296 61.734 62.100 -0.117 0.000 1.005 228 T CB 2.300 71.135 68.868 -0.055 0.000 1.420 228 T HN 0.944 nan 8.240 nan 0.000 0.503 229 G N 0.308 109.077 108.800 -0.052 0.000 2.529 229 G HA2 0.551 4.514 3.960 0.005 0.000 0.238 229 G HA3 0.551 4.514 3.960 0.005 0.000 0.238 229 G C -0.226 174.668 174.900 -0.011 0.000 1.207 229 G CA 0.096 45.187 45.100 -0.014 0.000 0.928 229 G HN 1.145 nan 8.290 nan 0.000 0.495 230 T N -0.945 113.611 114.554 0.003 0.000 2.795 230 T HA 0.222 4.575 4.350 0.005 0.000 0.314 230 T C 1.578 176.279 174.700 0.002 0.000 1.069 230 T CA 0.718 62.821 62.100 0.006 0.000 1.071 230 T CB 0.859 69.734 68.868 0.012 0.000 0.988 230 T HN 0.630 nan 8.240 nan 0.000 0.543 231 R N 1.132 121.636 120.500 0.008 0.000 2.091 231 R HA -0.118 4.225 4.340 0.005 0.000 0.238 231 R C 2.463 178.779 176.300 0.026 0.000 1.136 231 R CA 1.978 58.087 56.100 0.016 0.000 0.959 231 R CB -0.416 29.898 30.300 0.023 0.000 0.856 231 R HN 0.720 nan 8.270 nan 0.000 0.437 232 E N 0.649 120.863 120.200 0.023 0.000 2.153 232 E HA -0.157 4.195 4.350 0.005 0.000 0.194 232 E C 1.733 178.353 176.600 0.033 0.000 0.988 232 E CA 1.091 57.508 56.400 0.027 0.000 0.811 232 E CB 0.051 29.764 29.700 0.020 0.000 0.746 232 E HN 0.398 nan 8.360 nan 0.000 0.466 233 E N -0.224 119.992 120.200 0.028 0.000 2.047 233 E HA -0.132 4.221 4.350 0.005 0.000 0.191 233 E C 2.077 178.694 176.600 0.028 0.000 0.987 233 E CA 1.112 57.535 56.400 0.038 0.000 0.799 233 E CB 0.037 29.758 29.700 0.036 0.000 0.752 233 E HN 0.057 nan 8.360 nan 0.000 0.449 234 V N 1.614 121.518 119.914 -0.017 0.000 2.287 234 V HA -0.294 3.829 4.120 0.005 0.000 0.248 234 V C 1.959 178.037 176.094 -0.027 0.000 1.053 234 V CA 2.165 64.422 62.300 -0.072 0.000 1.027 234 V CB -0.495 31.228 31.823 -0.166 0.000 0.646 234 V HN 0.266 nan 8.190 nan 0.000 0.447 235 D N -0.651 119.778 120.400 0.048 0.000 2.088 235 D HA -0.232 4.411 4.640 0.005 0.000 0.191 235 D C 2.200 178.548 176.300 0.080 0.000 0.992 235 D CA 1.879 55.951 54.000 0.121 0.000 0.831 235 D CB -0.281 40.589 40.800 0.117 0.000 0.973 235 D HN 0.477 nan 8.370 nan 0.000 0.447 236 Q N -0.242 119.596 119.800 0.064 0.000 2.062 236 Q HA -0.301 4.042 4.340 0.005 0.000 0.216 236 Q C 2.043 178.101 176.000 0.098 0.000 1.052 236 Q CA 3.280 59.124 55.803 0.068 0.000 0.910 236 Q CB -0.360 28.425 28.738 0.079 0.000 1.043 236 Q HN 0.336 nan 8.270 nan 0.000 0.425 237 V N -0.615 119.388 119.914 0.149 0.000 2.913 237 V HA -0.086 4.036 4.120 0.005 0.000 0.260 237 V C 1.952 178.184 176.094 0.231 0.000 1.098 237 V CA 1.495 63.954 62.300 0.264 0.000 1.121 237 V CB -1.055 30.922 31.823 0.255 0.000 0.714 237 V HN 0.515 nan 8.190 nan 0.000 0.487 238 A N 0.188 123.041 122.820 0.057 0.000 1.942 238 A HA 0.094 4.416 4.320 0.005 0.000 0.209 238 A C 2.413 179.921 177.584 -0.126 0.000 1.214 238 A CA 0.372 52.306 52.037 -0.171 0.000 0.686 238 A CB -0.256 18.687 19.000 -0.095 0.000 0.871 238 A HN 0.341 nan 8.150 nan 0.000 0.460 239 R N 0.149 120.632 120.500 -0.029 0.000 2.096 239 R HA -0.188 4.155 4.340 0.005 0.000 0.240 239 R C 2.374 178.604 176.300 -0.116 0.000 1.139 239 R CA 1.487 57.554 56.100 -0.055 0.000 0.952 239 R CB -0.711 29.574 30.300 -0.025 0.000 0.854 239 R HN 0.487 nan 8.270 nan 0.000 0.436 240 A N 0.180 122.926 122.820 -0.122 0.000 1.978 240 A HA -0.171 4.152 4.320 0.005 0.000 0.220 240 A C 1.274 178.537 177.584 -0.536 0.000 1.170 240 A CA 1.271 53.137 52.037 -0.284 0.000 0.636 240 A CB -0.413 18.432 19.000 -0.258 0.000 0.810 240 A HN 0.415 nan 8.150 nan 0.000 0.448 241 Y N -1.850 118.268 120.300 -0.302 0.000 2.555 241 Y HA 0.235 4.787 4.550 0.003 0.000 0.259 241 Y C 0.493 176.154 175.900 -0.399 0.000 1.179 241 Y CA -0.419 57.399 58.100 -0.470 0.000 1.230 241 Y CB 0.687 38.680 38.460 -0.778 0.000 1.146 241 Y HN 0.176 nan 8.280 nan 0.000 0.526 242 R N -0.831 119.549 120.500 -0.200 0.000 3.627 242 R HA -0.164 4.179 4.340 0.005 0.000 0.281 242 R C -0.549 175.687 176.300 -0.107 0.000 1.140 242 R CA 0.401 56.421 56.100 -0.134 0.000 0.761 242 R CB -2.939 27.288 30.300 -0.122 0.000 1.181 242 R HN 0.095 nan 8.270 nan 0.000 0.472 243 V N 1.245 121.038 119.914 -0.201 0.000 2.617 243 V HA -0.080 4.043 4.120 0.005 0.000 0.304 243 V C 0.698 176.811 176.094 0.031 0.000 1.040 243 V CA 0.173 62.361 62.300 -0.186 0.000 1.149 243 V CB 0.217 31.659 31.823 -0.634 0.000 0.914 243 V HN 0.227 nan 8.190 nan 0.000 0.487 244 Y N 7.997 128.301 120.300 0.007 0.000 2.367 244 Y HA 0.581 5.136 4.550 0.010 0.000 0.342 244 Y C -0.332 175.666 175.900 0.164 0.000 0.979 244 Y CA -1.095 57.020 58.100 0.025 0.000 1.161 244 Y CB 0.710 39.164 38.460 -0.010 0.000 1.155 244 Y HN 0.653 nan 8.280 nan 0.000 0.503 245 Y N 2.252 122.146 120.300 -0.677 0.000 2.499 245 Y HA 0.768 5.320 4.550 0.004 0.000 0.347 245 Y C -0.919 174.549 175.900 -0.720 0.000 0.987 245 Y CA -1.335 56.418 58.100 -0.578 0.000 1.044 245 Y CB 1.992 40.292 38.460 -0.266 0.000 1.245 245 Y HN 0.455 nan 8.280 nan 0.000 0.461 246 S N 3.825 119.250 115.700 -0.459 0.000 2.461 246 S HA 0.369 4.842 4.470 0.005 0.000 0.245 246 S C -3.246 171.253 174.600 -0.168 0.000 1.039 246 S CA -1.098 56.892 58.200 -0.350 0.000 1.077 246 S CB 0.848 63.883 63.200 -0.274 0.000 1.171 246 S HN 0.557 nan 8.310 nan 0.000 0.433 247 P HA 0.267 nan 4.420 nan 0.000 0.266 247 P C 0.547 177.762 177.300 -0.142 0.000 1.215 247 P CA 0.202 63.203 63.100 -0.163 0.000 0.763 247 P CB 0.390 31.905 31.700 -0.308 0.000 0.806 248 G N 4.528 113.303 108.800 -0.041 0.000 2.580 248 G HA2 0.406 4.368 3.960 0.005 0.000 0.278 248 G HA3 0.406 4.368 3.960 0.005 0.000 0.278 248 G C -2.416 172.471 174.900 -0.022 0.000 1.212 248 G CA -1.418 43.679 45.100 -0.005 0.000 0.939 248 G HN 0.324 nan 8.290 nan 0.000 0.513 249 P HA 0.013 nan 4.420 nan 0.000 0.267 249 P C -0.187 177.151 177.300 0.063 0.000 1.175 249 P CA 0.422 63.524 63.100 0.004 0.000 0.763 249 P CB 0.381 32.092 31.700 0.018 0.000 0.795 250 K N 2.328 122.768 120.400 0.067 0.000 2.350 250 K HA 0.128 4.450 4.320 0.005 0.000 0.279 250 K C 0.421 177.073 176.600 0.087 0.000 1.027 250 K CA -0.202 56.167 56.287 0.136 0.000 0.969 250 K CB 0.123 32.697 32.500 0.125 0.000 0.954 250 K HN 0.496 nan 8.250 nan 0.000 0.474 251 D N 2.525 122.979 120.400 0.090 0.000 2.312 251 D HA 0.010 4.653 4.640 0.005 0.000 0.248 251 D C 0.525 176.854 176.300 0.048 0.000 1.086 251 D CA -0.337 53.700 54.000 0.061 0.000 0.948 251 D CB 0.705 41.541 40.800 0.060 0.000 1.162 251 D HN 0.520 nan 8.370 nan 0.000 0.446 252 E N 0.867 121.089 120.200 0.036 0.000 2.689 252 E HA -0.362 3.991 4.350 0.005 0.000 0.247 252 E C 0.805 177.422 176.600 0.027 0.000 1.031 252 E CA 2.588 59.005 56.400 0.029 0.000 1.400 252 E CB -0.630 29.086 29.700 0.026 0.000 1.296 252 E HN 0.679 nan 8.360 nan 0.000 0.475 253 D N -0.290 120.127 120.400 0.028 0.000 2.340 253 D HA -0.030 4.613 4.640 0.005 0.000 0.220 253 D C 0.439 176.749 176.300 0.017 0.000 1.039 253 D CA 0.376 54.388 54.000 0.021 0.000 0.866 253 D CB 0.244 41.056 40.800 0.020 0.000 0.913 253 D HN 0.173 nan 8.370 nan 0.000 0.523 254 E N -0.455 119.763 120.200 0.030 0.000 4.086 254 E HA -0.191 4.162 4.350 0.005 0.000 0.363 254 E C -0.384 176.226 176.600 0.016 0.000 0.616 254 E CA 0.833 57.255 56.400 0.036 0.000 1.293 254 E CB -1.460 28.253 29.700 0.021 0.000 1.747 254 E HN 0.393 nan 8.360 nan 0.000 0.405 255 D N 0.095 120.479 120.400 -0.027 0.000 2.390 255 D HA 0.282 4.924 4.640 0.005 0.000 0.236 255 D C 0.353 176.671 176.300 0.031 0.000 1.189 255 D CA 1.012 54.955 54.000 -0.094 0.000 0.887 255 D CB 0.186 40.961 40.800 -0.042 0.000 1.198 255 D HN 0.199 nan 8.370 nan 0.000 0.444 256 Y N -1.170 119.145 120.300 0.025 0.000 2.656 256 Y HA 0.558 5.111 4.550 0.004 0.000 0.334 256 Y C -1.369 174.588 175.900 0.097 0.000 1.179 256 Y CA -1.438 56.682 58.100 0.035 0.000 1.050 256 Y CB 0.787 39.242 38.460 -0.009 0.000 1.308 256 Y HN 0.327 nan 8.280 nan 0.000 0.456 257 I N 0.065 120.831 120.570 0.327 0.000 2.647 257 I HA 0.767 4.940 4.170 0.005 0.000 0.295 257 I C -1.641 174.509 176.117 0.056 0.000 1.078 257 I CA -1.352 60.124 61.300 0.293 0.000 1.048 257 I CB 2.364 40.685 38.000 0.535 0.000 1.239 257 I HN 0.509 nan 8.210 nan 0.000 0.421 258 V N 4.159 123.732 119.914 -0.569 0.000 2.339 258 V HA 0.094 4.217 4.120 0.005 0.000 0.261 258 V C 0.127 176.132 176.094 -0.149 0.000 1.058 258 V CA 0.008 62.015 62.300 -0.487 0.000 0.897 258 V CB 0.340 31.720 31.823 -0.739 0.000 1.052 258 V HN 0.777 nan 8.190 nan 0.000 0.480 259 D N 4.556 124.965 120.400 0.015 0.000 2.487 259 D HA 0.198 4.841 4.640 0.005 0.000 0.243 259 D C -0.027 176.349 176.300 0.127 0.000 1.154 259 D CA 0.769 54.834 54.000 0.109 0.000 0.876 259 D CB 0.250 41.165 40.800 0.193 0.000 1.161 259 D HN 0.879 nan 8.370 nan 0.000 0.478 260 H N -1.176 118.033 119.070 0.231 0.000 2.990 260 H HA 0.556 5.115 4.556 0.005 0.000 0.343 260 H C -0.688 174.798 175.328 0.264 0.000 1.270 260 H CA -0.982 55.191 56.048 0.208 0.000 1.118 260 H CB 0.280 30.124 29.762 0.138 0.000 1.861 260 H HN 0.175 nan 8.280 nan 0.000 0.544 261 T N -0.257 114.546 114.554 0.415 0.000 2.868 261 T HA 0.410 4.762 4.350 0.005 0.000 0.292 261 T C 0.648 175.579 174.700 0.386 0.000 1.028 261 T CA -0.676 61.600 62.100 0.293 0.000 1.059 261 T CB 0.415 69.403 68.868 0.198 0.000 0.991 261 T HN 0.577 nan 8.240 nan 0.000 0.531 262 I N 1.617 122.370 120.570 0.305 0.000 2.954 262 I HA 0.363 4.535 4.170 0.005 0.000 0.312 262 I C -0.769 175.589 176.117 0.401 0.000 1.391 262 I CA -0.356 61.199 61.300 0.425 0.000 0.906 262 I CB -0.260 37.915 38.000 0.291 0.000 2.079 262 I HN 0.477 nan 8.210 nan 0.000 0.618 263 I N 1.553 122.347 120.570 0.372 0.000 2.785 263 I HA 0.499 4.672 4.170 0.005 0.000 0.302 263 I C -0.438 175.821 176.117 0.238 0.000 1.069 263 I CA -0.666 60.735 61.300 0.169 0.000 1.045 263 I CB 2.700 40.627 38.000 -0.122 0.000 1.236 263 I HN 0.224 nan 8.210 nan 0.000 0.429 264 M N 3.934 123.586 119.600 0.087 0.000 2.383 264 M HA 0.497 4.980 4.480 0.005 0.000 0.325 264 M C -1.854 174.437 176.300 -0.015 0.000 1.092 264 M CA -0.454 54.983 55.300 0.229 0.000 0.961 264 M CB 1.669 34.445 32.600 0.294 0.000 1.672 264 M HN 0.351 nan 8.290 nan 0.000 0.438 265 Y N 3.905 124.460 120.300 0.424 0.000 2.328 265 Y HA 0.512 5.064 4.550 0.005 0.000 0.336 265 Y C -0.782 175.332 175.900 0.356 0.000 0.960 265 Y CA -0.982 57.391 58.100 0.455 0.000 1.134 265 Y CB 1.180 39.845 38.460 0.342 0.000 1.166 265 Y HN 0.480 nan 8.280 nan 0.000 0.464 266 L N 5.628 127.118 121.223 0.445 0.000 2.255 266 L HA 0.514 4.857 4.340 0.005 0.000 0.289 266 L C -1.192 175.752 176.870 0.124 0.000 1.046 266 L CA -0.403 54.598 54.840 0.268 0.000 0.816 266 L CB 0.000 42.216 42.059 0.262 0.000 1.197 266 L HN 0.400 nan 8.230 nan 0.000 0.427 267 I N 5.192 125.850 120.570 0.146 0.000 2.336 267 I HA 0.475 4.648 4.170 0.005 0.000 0.292 267 I C 0.966 176.982 176.117 -0.169 0.000 0.991 267 I CA -0.385 60.952 61.300 0.061 0.000 1.227 267 I CB 0.529 38.605 38.000 0.126 0.000 1.366 267 I HN 0.658 nan 8.210 nan 0.000 0.466 268 G N 6.775 115.337 108.800 -0.396 0.000 2.535 268 G HA2 0.488 4.450 3.960 0.005 0.000 0.303 268 G HA3 0.488 4.450 3.960 0.005 0.000 0.303 268 G C -1.798 172.651 174.900 -0.752 0.000 1.237 268 G CA -1.032 43.484 45.100 -0.973 0.000 0.986 268 G HN 0.437 nan 8.290 nan 0.000 0.494 269 P HA -0.062 nan 4.420 nan 0.000 0.226 269 P C 0.600 177.750 177.300 -0.251 0.000 1.146 269 P CA 1.197 63.957 63.100 -0.566 0.000 0.773 269 P CB 0.161 31.555 31.700 -0.510 0.000 0.772 270 D N -2.270 117.995 120.400 -0.224 0.000 2.349 270 D HA 0.139 4.782 4.640 0.005 0.000 0.214 270 D C 1.478 177.742 176.300 -0.061 0.000 1.063 270 D CA 0.448 54.393 54.000 -0.092 0.000 0.847 270 D CB -0.617 40.152 40.800 -0.051 0.000 0.933 270 D HN 0.220 nan 8.370 nan 0.000 0.513 271 G N -0.027 108.727 108.800 -0.076 0.000 2.194 271 G HA2 -0.240 3.722 3.960 0.005 0.000 0.236 271 G HA3 -0.240 3.722 3.960 0.005 0.000 0.236 271 G C -0.085 174.843 174.900 0.047 0.000 0.987 271 G CA -0.249 44.849 45.100 -0.003 0.000 0.635 271 G HN 0.290 nan 8.290 nan 0.000 0.520 272 E N 0.129 120.337 120.200 0.012 0.000 2.259 272 E HA 0.445 4.797 4.350 0.005 0.000 0.281 272 E C 0.133 176.799 176.600 0.111 0.000 1.027 272 E CA -0.963 55.477 56.400 0.065 0.000 0.838 272 E CB 0.884 30.592 29.700 0.015 0.000 1.066 272 E HN 0.294 nan 8.360 nan 0.000 0.401 273 F N 3.392 123.396 119.950 0.090 0.000 2.578 273 F HA -0.035 4.494 4.527 0.003 0.000 0.376 273 F C 0.438 176.279 175.800 0.068 0.000 1.085 273 F CA 0.414 58.508 58.000 0.156 0.000 1.260 273 F CB 0.341 39.489 39.000 0.246 0.000 1.095 273 F HN 0.423 nan 8.300 nan 0.000 0.573 274 L N 2.855 123.540 121.223 -0.897 0.000 2.445 274 L HA 0.316 4.659 4.340 0.005 0.000 0.207 274 L C -0.269 175.961 176.870 -1.067 0.000 1.053 274 L CA 0.175 54.520 54.840 -0.826 0.000 0.841 274 L CB 0.058 41.701 42.059 -0.693 0.000 1.074 274 L HN 0.529 nan 8.230 nan 0.000 0.479 275 D N -2.076 117.562 120.400 -1.270 0.000 2.683 275 D HA 0.324 4.966 4.640 0.005 0.000 0.246 275 D C -1.792 174.224 176.300 -0.475 0.000 1.238 275 D CA -0.262 53.244 54.000 -0.824 0.000 0.759 275 D CB 2.243 42.720 40.800 -0.538 0.000 1.349 275 D HN -0.114 nan 8.370 nan 0.000 0.426 276 Y N -0.739 119.281 120.300 -0.467 0.000 2.576 276 Y HA 0.832 5.383 4.550 0.001 0.000 0.346 276 Y C -1.735 173.798 175.900 -0.611 0.000 1.018 276 Y CA -1.241 56.675 58.100 -0.307 0.000 1.050 276 Y CB 1.208 39.677 38.460 0.015 0.000 1.280 276 Y HN 0.146 nan 8.280 nan 0.000 0.474 277 F N 1.663 121.749 119.950 0.226 0.000 2.671 277 F HA 0.666 5.196 4.527 0.005 0.000 0.332 277 F C 0.503 176.397 175.800 0.156 0.000 1.189 277 F CA -1.052 57.020 58.000 0.120 0.000 0.988 277 F CB 1.980 41.015 39.000 0.059 0.000 1.258 277 F HN 0.964 nan 8.300 nan 0.000 0.471 278 G N 1.301 110.296 108.800 0.325 0.000 2.562 278 G HA2 0.195 4.158 3.960 0.005 0.000 0.275 278 G HA3 0.195 4.158 3.960 0.005 0.000 0.275 278 G C 0.657 175.667 174.900 0.184 0.000 1.196 278 G CA -0.336 44.908 45.100 0.241 0.000 0.908 278 G HN 0.737 nan 8.290 nan 0.000 0.524 279 Q N -0.115 119.780 119.800 0.158 0.000 2.197 279 Q HA -0.298 4.045 4.340 0.005 0.000 0.211 279 Q C 2.298 178.349 176.000 0.086 0.000 0.993 279 Q CA 2.459 58.331 55.803 0.115 0.000 0.883 279 Q CB -0.218 28.586 28.738 0.109 0.000 0.916 279 Q HN 0.810 nan 8.270 nan 0.000 0.418 280 N N -0.280 118.475 118.700 0.093 0.000 2.519 280 N HA -0.091 4.652 4.740 0.005 0.000 0.186 280 N C -0.225 175.324 175.510 0.066 0.000 1.062 280 N CA 0.730 53.824 53.050 0.073 0.000 0.910 280 N CB 0.099 38.631 38.487 0.076 0.000 0.958 280 N HN -0.022 nan 8.380 nan 0.000 0.445 281 K N 0.974 121.422 120.400 0.080 0.000 2.110 281 K HA 0.314 4.636 4.320 0.005 0.000 0.263 281 K C 0.083 176.690 176.600 0.012 0.000 0.975 281 K CA -0.492 55.834 56.287 0.064 0.000 0.895 281 K CB 1.712 34.285 32.500 0.121 0.000 1.060 281 K HN 0.163 nan 8.250 nan 0.000 0.448 282 R N 1.304 121.799 120.500 -0.007 0.000 2.607 282 R HA 0.124 4.466 4.340 0.005 0.000 0.261 282 R C 1.579 177.837 176.300 -0.069 0.000 1.051 282 R CA -0.745 55.336 56.100 -0.031 0.000 1.110 282 R CB 0.661 30.948 30.300 -0.021 0.000 1.158 282 R HN 0.593 nan 8.270 nan 0.000 0.543 283 K N 0.918 121.272 120.400 -0.077 0.000 2.059 283 K HA -0.180 4.142 4.320 0.005 0.000 0.212 283 K C 1.453 177.984 176.600 -0.115 0.000 1.050 283 K CA 2.379 58.603 56.287 -0.105 0.000 0.927 283 K CB -0.668 31.778 32.500 -0.090 0.000 0.714 283 K HN 0.772 nan 8.250 nan 0.000 0.447 284 G N 0.493 109.243 108.800 -0.082 0.000 2.494 284 G HA2 -0.137 3.826 3.960 0.005 0.000 0.216 284 G HA3 -0.137 3.826 3.960 0.005 0.000 0.216 284 G C 1.324 176.179 174.900 -0.074 0.000 1.140 284 G CA 0.380 45.434 45.100 -0.076 0.000 0.801 284 G HN 0.501 nan 8.290 nan 0.000 0.536 285 E N 0.413 120.576 120.200 -0.062 0.000 2.002 285 E HA -0.186 4.167 4.350 0.005 0.000 0.205 285 E C 2.504 179.042 176.600 -0.103 0.000 1.020 285 E CA 1.564 57.940 56.400 -0.041 0.000 0.856 285 E CB -0.239 29.455 29.700 -0.010 0.000 0.788 285 E HN 0.421 nan 8.360 nan 0.000 0.477 286 I N 0.696 121.116 120.570 -0.249 0.000 2.141 286 I HA -0.398 3.775 4.170 0.005 0.000 0.243 286 I C 2.496 178.357 176.117 -0.427 0.000 1.035 286 I CA 1.697 62.606 61.300 -0.652 0.000 1.302 286 I CB -0.751 36.796 38.000 -0.754 0.000 1.006 286 I HN 0.198 nan 8.210 nan 0.000 0.413 287 A N 0.439 123.113 122.820 -0.244 0.000 1.930 287 A HA 0.117 4.440 4.320 0.005 0.000 0.215 287 A C 2.613 180.139 177.584 -0.098 0.000 1.176 287 A CA 1.373 53.314 52.037 -0.161 0.000 0.632 287 A CB -0.739 18.182 19.000 -0.131 0.000 0.819 287 A HN 0.457 nan 8.150 nan 0.000 0.445 288 A N 0.077 122.851 122.820 -0.077 0.000 1.893 288 A HA -0.328 3.994 4.320 0.005 0.000 0.222 288 A C 2.560 180.131 177.584 -0.022 0.000 1.309 288 A CA 3.050 55.061 52.037 -0.043 0.000 0.681 288 A CB -1.313 17.671 19.000 -0.026 0.000 0.842 288 A HN 0.828 nan 8.150 nan 0.000 0.468 289 S N -0.796 114.913 115.700 0.016 0.000 2.371 289 S HA -0.067 4.405 4.470 0.005 0.000 0.224 289 S C 1.970 176.709 174.600 0.231 0.000 1.029 289 S CA 1.149 59.416 58.200 0.112 0.000 0.978 289 S CB -0.608 62.751 63.200 0.266 0.000 0.833 289 S HN 0.459 nan 8.310 nan 0.000 0.466 290 I N 2.074 122.763 120.570 0.199 0.000 2.118 290 I HA -0.237 3.935 4.170 0.005 0.000 0.241 290 I C 2.979 179.094 176.117 -0.004 0.000 1.070 290 I CA 1.373 62.763 61.300 0.150 0.000 1.327 290 I CB -0.841 37.155 38.000 -0.006 0.000 1.034 290 I HN 0.442 nan 8.210 nan 0.000 0.405 291 A N 0.464 123.249 122.820 -0.060 0.000 1.917 291 A HA -0.251 4.071 4.320 0.005 0.000 0.219 291 A C 2.379 179.922 177.584 -0.068 0.000 1.182 291 A CA 2.719 54.697 52.037 -0.099 0.000 0.633 291 A CB -1.204 17.748 19.000 -0.081 0.000 0.819 291 A HN 0.439 nan 8.150 nan 0.000 0.448 292 T N -0.739 113.789 114.554 -0.044 0.000 2.622 292 T HA -0.167 4.186 4.350 0.005 0.000 0.266 292 T C 1.818 176.510 174.700 -0.014 0.000 1.047 292 T CA 1.514 63.580 62.100 -0.057 0.000 1.159 292 T CB -0.587 68.214 68.868 -0.112 0.000 0.863 292 T HN 0.615 nan 8.240 nan 0.000 0.422 293 H N 0.723 119.827 119.070 0.057 0.000 2.394 293 H HA -0.030 4.528 4.556 0.004 0.000 0.297 293 H C 2.198 177.594 175.328 0.113 0.000 1.113 293 H CA 1.405 57.540 56.048 0.145 0.000 1.277 293 H CB -0.356 29.545 29.762 0.231 0.000 1.370 293 H HN 0.375 nan 8.280 nan 0.000 0.506 294 M N -0.032 119.523 119.600 -0.076 0.000 2.492 294 M HA -0.064 4.419 4.480 0.005 0.000 0.262 294 M C 2.416 178.760 176.300 0.073 0.000 1.090 294 M CA 0.420 55.532 55.300 -0.314 0.000 1.110 294 M CB 0.008 32.187 32.600 -0.702 0.000 1.407 294 M HN 0.111 nan 8.290 nan 0.000 0.470 295 R N 1.688 122.241 120.500 0.089 0.000 2.134 295 R HA -0.169 4.174 4.340 0.005 0.000 0.248 295 R C -1.153 175.233 176.300 0.143 0.000 1.143 295 R CA 1.690 57.843 56.100 0.089 0.000 0.957 295 R CB -1.311 29.018 30.300 0.049 0.000 0.867 295 R HN 0.219 nan 8.270 nan 0.000 0.441 296 P HA 0.043 nan 4.420 nan 0.000 0.253 296 P C -0.830 176.425 177.300 -0.076 0.000 1.508 296 P CA 0.562 63.693 63.100 0.053 0.000 0.883 296 P CB -0.095 31.567 31.700 -0.064 0.000 1.519 297 Y N -1.577 118.782 120.300 0.099 0.000 2.717 297 Y HA 0.336 4.889 4.550 0.005 0.000 0.250 297 Y C 1.287 177.225 175.900 0.064 0.000 1.149 297 Y CA -0.809 57.371 58.100 0.134 0.000 1.211 297 Y CB -0.051 38.590 38.460 0.300 0.000 1.289 297 Y HN -0.186 nan 8.280 nan 0.000 0.552 298 R N 0.000 120.587 120.500 0.144 0.000 2.786 298 R HA 0.000 4.343 4.340 0.005 0.000 0.208 298 R CA 0.000 56.141 56.100 0.069 0.000 0.921 298 R CB 0.000 30.319 30.300 0.031 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535