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 3gmg_1_A DATA FIRST_RESID 149 DATA SEQUENCE ARLAALSILV GAVGATGPGV MITIDDPGPG VAPEVMIDVI NELRAAGAEA DATA SEQUENCE IQINDAHRSV RVGVDTWVVG VPGSLTVDTK VLSPPYSILA IGDPPTLAAA DATA SEQUENCE MNIPGGAQDG VKRVGGRMVV QQADRVDVTA LRQPKQHQYA QPV 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 149 A HA 0.000 nan 4.320 nan 0.000 0.244 149 A C 0.000 177.585 177.584 0.002 0.000 1.274 149 A CA 0.000 52.038 52.037 0.001 0.000 0.836 149 A CB 0.000 19.001 19.000 0.001 0.000 0.831 150 R N 0.122 120.623 120.500 0.002 0.000 2.115 150 R HA 0.260 4.600 4.340 -0.000 0.000 0.230 150 R C 1.995 178.297 176.300 0.003 0.000 1.111 150 R CA 1.932 58.033 56.100 0.003 0.000 0.976 150 R CB -1.400 28.902 30.300 0.003 0.000 0.870 150 R HN 0.948 nan 8.270 nan 0.000 0.445 151 L N 0.244 121.469 121.223 0.003 0.000 2.046 151 L HA 0.100 4.439 4.340 -0.000 0.000 0.208 151 L C 2.727 179.599 176.870 0.003 0.000 1.077 151 L CA 2.093 56.935 54.840 0.003 0.000 0.747 151 L CB -0.765 41.296 42.059 0.003 0.000 0.896 151 L HN 0.404 nan 8.230 nan 0.000 0.432 152 A N -0.478 122.343 122.820 0.002 0.000 1.873 152 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 152 A C 2.461 180.046 177.584 0.001 0.000 1.186 152 A CA 1.789 53.826 52.037 0.001 0.000 0.616 152 A CB -1.190 17.811 19.000 0.000 0.000 0.823 152 A HN 0.567 nan 8.150 nan 0.000 0.442 153 A N -0.418 122.403 122.820 0.001 0.000 1.877 153 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 153 A C 2.151 179.736 177.584 0.002 0.000 1.186 153 A CA 1.816 53.854 52.037 0.001 0.000 0.620 153 A CB -0.734 18.267 19.000 0.002 0.000 0.822 153 A HN 0.700 nan 8.150 nan 0.000 0.443 154 L N 0.069 121.294 121.223 0.004 0.000 2.042 154 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 154 L C 2.516 179.389 176.870 0.005 0.000 1.076 154 L CA 2.637 57.480 54.840 0.005 0.000 0.749 154 L CB -0.664 41.399 42.059 0.007 0.000 0.893 154 L HN 0.299 nan 8.230 nan 0.000 0.432 155 S N -0.539 115.164 115.700 0.004 0.000 2.383 155 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 155 S C 1.952 176.552 174.600 -0.000 0.000 1.026 155 S CA 1.564 59.765 58.200 0.002 0.000 0.981 155 S CB -0.378 62.823 63.200 0.001 0.000 0.818 155 S HN 0.465 nan 8.310 nan 0.000 0.472 156 I N 0.991 121.561 120.570 -0.001 0.000 2.202 156 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 156 I C 2.308 178.423 176.117 -0.002 0.000 1.091 156 I CA 0.710 62.009 61.300 -0.003 0.000 1.368 156 I CB -0.340 37.659 38.000 -0.003 0.000 1.058 156 I HN 0.240 nan 8.210 nan 0.000 0.410 157 L N 1.221 122.444 121.223 0.000 0.000 2.013 157 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 157 L C 2.276 179.147 176.870 0.002 0.000 1.073 157 L CA 2.144 56.985 54.840 0.001 0.000 0.753 157 L CB -0.503 41.558 42.059 0.004 0.000 0.890 157 L HN 0.263 nan 8.230 nan 0.000 0.432 158 V N -2.650 117.266 119.914 0.003 0.000 3.623 158 V HA 0.440 4.560 4.120 -0.000 0.000 0.271 158 V C 1.473 177.566 176.094 -0.002 0.000 1.248 158 V CA 0.375 62.678 62.300 0.005 0.000 1.156 158 V CB -0.892 30.938 31.823 0.013 0.000 0.870 158 V HN 0.729 nan 8.190 nan 0.000 0.453 159 G N -0.121 108.675 108.800 -0.006 0.000 2.147 159 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 159 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 159 G C 0.890 175.783 174.900 -0.012 0.000 1.005 159 G CA 0.422 45.514 45.100 -0.012 0.000 0.713 159 G HN 1.445 nan 8.290 nan 0.000 0.515 160 A N -1.310 121.506 122.820 -0.007 0.000 2.016 160 A HA 0.571 4.890 4.320 -0.000 0.000 0.217 160 A C 1.474 179.054 177.584 -0.007 0.000 1.162 160 A CA 2.235 54.268 52.037 -0.006 0.000 0.662 160 A CB -0.016 18.983 19.000 -0.002 0.000 0.812 160 A HN 1.999 nan 8.150 nan 0.000 0.450 161 V N -4.892 115.018 119.914 -0.007 0.000 3.130 161 V HA 0.842 4.961 4.120 -0.000 0.000 0.310 161 V C 0.376 176.465 176.094 -0.008 0.000 1.158 161 V CA -0.605 61.691 62.300 -0.007 0.000 1.029 161 V CB 0.855 32.675 31.823 -0.004 0.000 1.057 161 V HN 0.475 nan 8.190 nan 0.000 0.436 162 G N 0.066 108.862 108.800 -0.007 0.000 2.667 162 G HA2 0.683 4.642 3.960 -0.000 0.000 0.250 162 G HA3 0.683 4.642 3.960 -0.000 0.000 0.250 162 G C -0.180 174.716 174.900 -0.007 0.000 1.212 162 G CA 0.057 45.152 45.100 -0.008 0.000 0.874 162 G HN 1.882 nan 8.290 nan 0.000 0.561 163 A N -0.689 122.126 122.820 -0.007 0.000 2.556 163 A HA 0.837 5.157 4.320 -0.000 0.000 0.294 163 A C -0.373 177.207 177.584 -0.006 0.000 1.091 163 A CA -0.345 51.688 52.037 -0.006 0.000 0.704 163 A CB 2.108 21.104 19.000 -0.006 0.000 1.300 163 A HN 1.141 nan 8.150 nan 0.000 0.406 164 T N -0.739 113.813 114.554 -0.005 0.000 2.900 164 T HA 0.815 5.164 4.350 -0.000 0.000 0.303 164 T C -0.212 174.486 174.700 -0.004 0.000 1.142 164 T CA 0.462 62.559 62.100 -0.004 0.000 1.007 164 T CB 1.610 70.476 68.868 -0.004 0.000 1.156 164 T HN 2.437 nan 8.240 nan 0.000 0.490 165 G N 2.953 111.751 108.800 -0.004 0.000 2.315 165 G HA2 0.492 4.452 3.960 -0.000 0.000 0.294 165 G HA3 0.492 4.452 3.960 -0.000 0.000 0.294 165 G C -3.386 171.512 174.900 -0.003 0.000 1.300 165 G CA -0.784 44.314 45.100 -0.003 0.000 0.843 165 G HN 0.645 nan 8.290 nan 0.000 0.527 166 P HA 0.513 nan 4.420 nan 0.000 0.270 166 P C 0.493 177.791 177.300 -0.003 0.000 1.223 166 P CA 1.012 64.111 63.100 -0.002 0.000 0.785 166 P CB 1.674 33.373 31.700 -0.002 0.000 0.923 167 G N -0.447 108.351 108.800 -0.003 0.000 2.435 167 G HA2 0.475 4.435 3.960 -0.000 0.000 0.228 167 G HA3 0.475 4.435 3.960 -0.000 0.000 0.228 167 G C -1.282 173.616 174.900 -0.002 0.000 1.198 167 G CA -0.021 45.077 45.100 -0.003 0.000 0.948 167 G HN 0.598 nan 8.290 nan 0.000 0.487 168 V N -2.551 117.362 119.914 -0.002 0.000 3.007 168 V HA 0.893 5.013 4.120 -0.000 0.000 0.311 168 V C -0.416 175.677 176.094 -0.001 0.000 1.120 168 V CA -0.921 61.378 62.300 -0.001 0.000 0.980 168 V CB 1.952 33.775 31.823 -0.001 0.000 1.033 168 V HN 1.121 nan 8.190 nan 0.000 0.429 169 M N 3.852 123.452 119.600 0.000 0.000 2.227 169 M HA 0.694 5.173 4.480 -0.000 0.000 0.335 169 M C -1.737 174.566 176.300 0.005 0.000 1.053 169 M CA -0.585 54.717 55.300 0.002 0.000 0.973 169 M CB 1.327 33.928 32.600 0.001 0.000 1.623 169 M HN 0.767 nan 8.290 nan 0.000 0.434 170 I N 4.218 124.794 120.570 0.009 0.000 2.362 170 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 170 I C -0.456 175.676 176.117 0.026 0.000 0.994 170 I CA -0.495 60.815 61.300 0.015 0.000 1.158 170 I CB 2.098 40.106 38.000 0.015 0.000 1.315 170 I HN 0.603 nan 8.210 nan 0.000 0.451 171 T N 7.106 121.675 114.554 0.024 0.000 2.794 171 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 171 T C -0.103 174.622 174.700 0.042 0.000 0.987 171 T CA -0.295 61.822 62.100 0.029 0.000 0.993 171 T CB 1.080 69.954 68.868 0.010 0.000 0.939 171 T HN 0.284 nan 8.240 nan 0.000 0.449 172 I N 2.891 123.505 120.570 0.072 0.000 2.382 172 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 172 I C -0.436 175.699 176.117 0.031 0.000 1.007 172 I CA -0.752 60.601 61.300 0.089 0.000 1.142 172 I CB 1.577 39.697 38.000 0.199 0.000 1.289 172 I HN 0.536 nan 8.210 nan 0.000 0.453 173 D N 4.799 125.201 120.400 0.003 0.000 2.225 173 D HA 0.223 4.863 4.640 -0.000 0.000 0.248 173 D C -0.720 175.568 176.300 -0.019 0.000 1.096 173 D CA 0.060 54.038 54.000 -0.036 0.000 0.863 173 D CB 1.162 41.944 40.800 -0.029 0.000 1.156 173 D HN 0.369 nan 8.370 nan 0.000 0.450 174 D N 3.994 124.364 120.400 -0.050 0.000 2.443 174 D HA 0.232 4.872 4.640 -0.000 0.000 0.281 174 D C -1.896 174.386 176.300 -0.030 0.000 1.210 174 D CA -1.677 52.314 54.000 -0.016 0.000 0.875 174 D CB 1.255 42.064 40.800 0.015 0.000 1.125 174 D HN 0.192 nan 8.370 nan 0.000 0.503 175 P HA 0.044 nan 4.420 nan 0.000 0.233 175 P C 1.419 178.713 177.300 -0.009 0.000 1.167 175 P CA 0.267 63.354 63.100 -0.021 0.000 0.770 175 P CB 0.432 32.122 31.700 -0.016 0.000 0.837 176 G N 1.956 110.756 108.800 0.001 0.000 2.545 176 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 176 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 176 G C -1.100 173.804 174.900 0.007 0.000 1.218 176 G CA 0.588 45.692 45.100 0.007 0.000 0.787 176 G HN 0.369 nan 8.290 nan 0.000 0.571 177 P HA 0.414 nan 4.420 nan 0.000 0.277 177 P C -0.065 177.256 177.300 0.034 0.000 1.240 177 P CA 0.140 63.254 63.100 0.022 0.000 0.798 177 P CB 1.664 33.380 31.700 0.028 0.000 0.979 178 G N 0.351 109.177 108.800 0.044 0.000 3.581 178 G HA2 0.178 4.138 3.960 -0.000 0.000 0.248 178 G HA3 0.178 4.138 3.960 -0.000 0.000 0.248 178 G C -0.322 174.611 174.900 0.055 0.000 1.037 178 G CA -0.015 45.111 45.100 0.043 0.000 0.902 178 G HN 0.399 nan 8.290 nan 0.000 0.512 179 V N 2.387 122.351 119.914 0.084 0.000 2.389 179 V HA 0.610 4.730 4.120 -0.000 0.000 0.264 179 V C 0.759 176.897 176.094 0.074 0.000 1.049 179 V CA -0.441 61.912 62.300 0.089 0.000 0.932 179 V CB 0.441 32.350 31.823 0.143 0.000 1.011 179 V HN 0.406 nan 8.190 nan 0.000 0.475 180 A N 7.480 130.326 122.820 0.043 0.000 2.257 180 A HA 0.661 4.981 4.320 -0.000 0.000 0.289 180 A C -1.241 176.350 177.584 0.011 0.000 1.095 180 A CA -1.461 50.596 52.037 0.032 0.000 0.836 180 A CB 0.228 19.244 19.000 0.027 0.000 1.111 180 A HN 0.628 nan 8.150 nan 0.000 0.497 181 P HA -0.188 nan 4.420 nan 0.000 0.217 181 P C 0.801 178.100 177.300 -0.001 0.000 1.151 181 P CA 1.697 64.799 63.100 0.004 0.000 0.849 181 P CB 0.159 31.880 31.700 0.035 0.000 0.787 182 E N -0.867 119.338 120.200 0.008 0.000 2.118 182 E HA -0.122 4.227 4.350 -0.000 0.000 0.195 182 E C 1.989 178.588 176.600 -0.002 0.000 0.992 182 E CA 0.921 57.325 56.400 0.007 0.000 0.804 182 E CB -1.153 28.554 29.700 0.011 0.000 0.741 182 E HN 0.054 nan 8.360 nan 0.000 0.458 183 V N 0.436 120.347 119.914 -0.006 0.000 2.358 183 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 183 V C 2.168 178.243 176.094 -0.031 0.000 1.047 183 V CA 1.772 64.067 62.300 -0.009 0.000 1.035 183 V CB -0.370 31.454 31.823 0.002 0.000 0.658 183 V HN 0.291 nan 8.190 nan 0.000 0.452 184 M N -0.096 119.468 119.600 -0.060 0.000 2.175 184 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 184 M C 1.845 178.107 176.300 -0.063 0.000 1.063 184 M CA 1.777 57.017 55.300 -0.099 0.000 1.119 184 M CB -0.552 31.939 32.600 -0.183 0.000 1.377 184 M HN 0.245 nan 8.290 nan 0.000 0.415 185 I N 0.052 120.600 120.570 -0.036 0.000 2.226 185 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 185 I C 1.691 177.799 176.117 -0.013 0.000 1.100 185 I CA 1.251 62.541 61.300 -0.016 0.000 1.374 185 I CB -0.724 37.280 38.000 0.006 0.000 1.057 185 I HN 0.240 nan 8.210 nan 0.000 0.413 186 D N 0.444 120.837 120.400 -0.012 0.000 2.123 186 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 186 D C 2.387 178.680 176.300 -0.012 0.000 0.992 186 D CA 1.118 55.113 54.000 -0.008 0.000 0.833 186 D CB -0.369 40.429 40.800 -0.004 0.000 0.954 186 D HN 0.134 nan 8.370 nan 0.000 0.455 187 V N 1.153 121.055 119.914 -0.020 0.000 2.287 187 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 187 V C 2.522 178.603 176.094 -0.021 0.000 1.053 187 V CA 1.242 63.529 62.300 -0.020 0.000 1.027 187 V CB -0.375 31.429 31.823 -0.031 0.000 0.646 187 V HN 0.192 nan 8.190 nan 0.000 0.447 188 I N 0.310 120.863 120.570 -0.028 0.000 2.179 188 I HA -0.222 3.947 4.170 -0.000 0.000 0.242 188 I C 2.337 178.445 176.117 -0.015 0.000 1.088 188 I CA 1.522 62.806 61.300 -0.026 0.000 1.357 188 I CB -0.504 37.476 38.000 -0.033 0.000 1.051 188 I HN 0.348 nan 8.210 nan 0.000 0.409 189 N N 0.642 119.336 118.700 -0.010 0.000 2.270 189 N HA -0.144 4.596 4.740 -0.000 0.000 0.181 189 N C 1.720 177.228 175.510 -0.004 0.000 1.016 189 N CA 1.080 54.128 53.050 -0.005 0.000 0.870 189 N CB -0.159 38.328 38.487 -0.000 0.000 0.979 189 N HN 0.444 nan 8.380 nan 0.000 0.431 190 E N 0.631 120.828 120.200 -0.005 0.000 2.077 190 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 190 E C 1.995 178.593 176.600 -0.004 0.000 0.989 190 E CA 0.655 57.053 56.400 -0.003 0.000 0.800 190 E CB -0.076 29.623 29.700 -0.003 0.000 0.746 190 E HN 0.274 nan 8.360 nan 0.000 0.452 191 L N 0.439 121.658 121.223 -0.007 0.000 2.056 191 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 191 L C 2.561 179.428 176.870 -0.006 0.000 1.078 191 L CA 1.137 55.973 54.840 -0.007 0.000 0.749 191 L CB -0.315 41.738 42.059 -0.010 0.000 0.901 191 L HN 0.042 nan 8.230 nan 0.000 0.433 192 R N -0.051 120.445 120.500 -0.006 0.000 2.091 192 R HA -0.160 4.179 4.340 -0.000 0.000 0.238 192 R C 2.470 178.768 176.300 -0.002 0.000 1.136 192 R CA 1.353 57.451 56.100 -0.004 0.000 0.959 192 R CB -0.582 29.716 30.300 -0.004 0.000 0.856 192 R HN 0.365 nan 8.270 nan 0.000 0.437 193 A N 1.352 124.171 122.820 -0.002 0.000 1.892 193 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 193 A C 2.221 179.804 177.584 -0.001 0.000 1.188 193 A CA 1.892 53.929 52.037 -0.000 0.000 0.631 193 A CB -0.671 18.329 19.000 0.000 0.000 0.822 193 A HN 0.418 nan 8.150 nan 0.000 0.447 194 A N -1.941 120.878 122.820 -0.001 0.000 2.252 194 A HA 0.409 4.729 4.320 -0.000 0.000 0.207 194 A C 1.661 179.244 177.584 -0.001 0.000 1.194 194 A CA 1.203 53.240 52.037 -0.001 0.000 0.809 194 A CB -1.071 17.928 19.000 -0.002 0.000 0.814 194 A HN 2.027 nan 8.150 nan 0.000 0.482 195 G N -2.039 106.760 108.800 -0.002 0.000 2.131 195 G HA2 0.136 4.096 3.960 -0.000 0.000 0.223 195 G HA3 0.136 4.096 3.960 -0.000 0.000 0.223 195 G C 0.371 175.269 174.900 -0.003 0.000 0.990 195 G CA 0.095 45.194 45.100 -0.002 0.000 0.671 195 G HN 1.617 nan 8.290 nan 0.000 0.521 196 A N -0.122 122.695 122.820 -0.004 0.000 2.546 196 A HA 0.517 4.836 4.320 -0.000 0.000 0.243 196 A C 1.067 178.647 177.584 -0.006 0.000 1.063 196 A CA 1.312 53.345 52.037 -0.005 0.000 0.757 196 A CB 0.156 19.151 19.000 -0.008 0.000 0.991 196 A HN 0.574 nan 8.150 nan 0.000 0.503 197 E N 0.811 121.008 120.200 -0.006 0.000 2.460 197 E HA 0.370 4.719 4.350 -0.000 0.000 0.200 197 E C 0.241 176.837 176.600 -0.007 0.000 1.011 197 E CA 0.683 57.080 56.400 -0.005 0.000 0.912 197 E CB 0.504 30.202 29.700 -0.004 0.000 0.953 197 E HN 0.798 nan 8.360 nan 0.000 0.494 198 A N 1.223 124.037 122.820 -0.009 0.000 2.566 198 A HA 0.649 4.969 4.320 -0.000 0.000 0.297 198 A C -1.400 176.175 177.584 -0.015 0.000 1.059 198 A CA -0.596 51.434 52.037 -0.012 0.000 0.691 198 A CB 1.114 20.108 19.000 -0.011 0.000 1.282 198 A HN 0.082 nan 8.150 nan 0.000 0.401 199 I N 1.002 121.560 120.570 -0.020 0.000 2.619 199 I HA 0.504 4.673 4.170 -0.000 0.000 0.292 199 I C -0.496 175.602 176.117 -0.031 0.000 1.100 199 I CA -0.360 60.925 61.300 -0.024 0.000 1.043 199 I CB 2.444 40.427 38.000 -0.028 0.000 1.239 199 I HN 0.805 nan 8.210 nan 0.000 0.420 200 Q N 5.972 125.756 119.800 -0.028 0.000 2.347 200 Q HA 0.656 4.996 4.340 -0.000 0.000 0.271 200 Q C -1.801 174.181 176.000 -0.030 0.000 1.064 200 Q CA -0.648 55.136 55.803 -0.031 0.000 0.800 200 Q CB 2.678 31.402 28.738 -0.022 0.000 1.304 200 Q HN 0.615 nan 8.270 nan 0.000 0.438 201 I N 3.549 124.095 120.570 -0.040 0.000 2.362 201 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 201 I C -0.643 175.470 176.117 -0.008 0.000 0.994 201 I CA -0.868 60.412 61.300 -0.033 0.000 1.158 201 I CB 1.462 39.417 38.000 -0.074 0.000 1.315 201 I HN 0.533 nan 8.210 nan 0.000 0.451 202 N N 4.977 123.692 118.700 0.025 0.000 2.335 202 N HA 0.426 5.165 4.740 -0.000 0.000 0.304 202 N C -0.976 174.587 175.510 0.087 0.000 1.135 202 N CA -0.595 52.477 53.050 0.036 0.000 0.817 202 N CB 2.019 40.515 38.487 0.016 0.000 1.294 202 N HN 0.602 nan 8.380 nan 0.000 0.497 203 D N -1.041 119.398 120.400 0.065 0.000 2.723 203 D HA 0.426 5.066 4.640 -0.000 0.000 0.247 203 D C 0.598 176.850 176.300 -0.081 0.000 1.134 203 D CA -0.602 53.415 54.000 0.028 0.000 1.099 203 D CB -0.036 40.807 40.800 0.073 0.000 1.287 203 D HN 0.306 nan 8.370 nan 0.000 0.634 204 A N -1.158 121.533 122.820 -0.216 0.000 2.070 204 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 204 A C 1.473 178.768 177.584 -0.482 0.000 1.159 204 A CA 1.428 53.215 52.037 -0.416 0.000 0.656 204 A CB -0.760 17.853 19.000 -0.645 0.000 0.800 204 A HN 0.610 nan 8.150 nan 0.000 0.453 205 H N -2.337 116.735 119.070 0.003 0.000 3.205 205 H HA 0.287 4.844 4.556 0.001 0.000 0.252 205 H C 0.292 175.622 175.328 0.004 0.000 1.015 205 H CA 0.102 56.151 56.048 0.003 0.000 1.192 205 H CB 0.521 30.285 29.762 0.003 0.000 1.474 205 H HN 0.389 nan 8.280 nan 0.000 0.484 206 R N 0.340 120.903 120.500 0.105 0.000 2.837 206 R HA 0.638 4.978 4.340 -0.000 0.000 0.271 206 R C -0.744 175.575 176.300 0.031 0.000 0.993 206 R CA -0.541 55.598 56.100 0.065 0.000 0.931 206 R CB 2.453 32.793 30.300 0.066 0.000 1.206 206 R HN -0.104 nan 8.270 nan 0.000 0.474 207 S N 0.370 116.076 115.700 0.011 0.000 2.541 207 S HA 0.575 5.045 4.470 -0.000 0.000 0.280 207 S C -1.262 173.322 174.600 -0.028 0.000 1.112 207 S CA -0.777 57.419 58.200 -0.006 0.000 0.925 207 S CB 2.323 65.519 63.200 -0.006 0.000 1.067 207 S HN 0.228 nan 8.310 nan 0.000 0.479 208 V N 2.598 122.485 119.914 -0.045 0.000 2.577 208 V HA 0.515 4.634 4.120 -0.000 0.000 0.303 208 V C -0.309 175.743 176.094 -0.070 0.000 1.042 208 V CA -0.853 61.403 62.300 -0.075 0.000 0.872 208 V CB 1.748 33.502 31.823 -0.115 0.000 0.998 208 V HN 0.764 nan 8.190 nan 0.000 0.423 209 R N 3.817 124.277 120.500 -0.067 0.000 2.267 209 R HA 0.465 4.805 4.340 -0.000 0.000 0.319 209 R C -0.770 175.486 176.300 -0.074 0.000 1.067 209 R CA -0.024 56.041 56.100 -0.058 0.000 0.936 209 R CB 0.763 31.036 30.300 -0.046 0.000 1.006 209 R HN 0.520 nan 8.270 nan 0.000 0.452 210 V N 4.568 124.441 119.914 -0.067 0.000 2.614 210 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 210 V C 1.063 177.124 176.094 -0.055 0.000 1.049 210 V CA 0.592 62.848 62.300 -0.073 0.000 1.038 210 V CB 1.126 32.912 31.823 -0.062 0.000 0.980 210 V HN 0.944 nan 8.190 nan 0.000 0.481 211 G N 1.826 110.593 108.800 -0.056 0.000 2.949 211 G HA2 0.452 4.412 3.960 -0.000 0.000 0.285 211 G HA3 0.452 4.412 3.960 -0.000 0.000 0.285 211 G C 0.469 175.359 174.900 -0.017 0.000 1.395 211 G CA 0.113 45.194 45.100 -0.031 0.000 0.901 211 G HN 0.484 nan 8.290 nan 0.000 0.519 212 V N 0.141 120.055 119.914 0.001 0.000 2.490 212 V HA -0.055 4.065 4.120 -0.000 0.000 0.250 212 V C 1.806 177.918 176.094 0.029 0.000 1.061 212 V CA 2.786 65.095 62.300 0.014 0.000 1.064 212 V CB -0.345 31.491 31.823 0.021 0.000 0.670 212 V HN 0.764 nan 8.190 nan 0.000 0.461 213 D N -1.436 118.986 120.400 0.038 0.000 2.368 213 D HA 0.053 4.693 4.640 -0.000 0.000 0.218 213 D C 0.711 177.062 176.300 0.085 0.000 1.112 213 D CA -0.038 54.010 54.000 0.080 0.000 0.834 213 D CB -0.615 40.247 40.800 0.103 0.000 0.953 213 D HN 0.359 nan 8.370 nan 0.000 0.505 214 T N 2.234 116.784 114.554 -0.007 0.000 2.934 214 T HA 0.176 4.526 4.350 -0.000 0.000 0.306 214 T C 0.055 174.749 174.700 -0.010 0.000 1.042 214 T CA -0.175 61.853 62.100 -0.119 0.000 1.145 214 T CB 0.350 69.136 68.868 -0.137 0.000 0.982 214 T HN 0.296 nan 8.240 nan 0.000 0.544 215 W N 1.439 122.731 121.300 -0.014 0.000 2.781 215 W HA 0.714 5.374 4.660 0.000 0.000 0.345 215 W C -1.848 174.658 176.519 -0.022 0.000 1.085 215 W CA -1.303 56.033 57.345 -0.015 0.000 1.198 215 W CB 0.579 30.034 29.460 -0.009 0.000 1.423 215 W HN 0.213 nan 8.180 nan 0.000 0.532 216 V N 3.313 123.417 119.914 0.317 0.000 2.531 216 V HA 0.522 4.642 4.120 -0.000 0.000 0.301 216 V C 0.193 176.446 176.094 0.266 0.000 1.034 216 V CA -0.745 61.681 62.300 0.211 0.000 0.865 216 V CB 0.929 32.778 31.823 0.043 0.000 0.995 216 V HN 0.581 nan 8.190 nan 0.000 0.424 217 V N 1.641 121.736 119.914 0.301 0.000 3.156 217 V HA 1.163 5.283 4.120 -0.000 0.000 0.311 217 V C 0.286 176.459 176.094 0.131 0.000 1.208 217 V CA 0.080 62.488 62.300 0.179 0.000 1.063 217 V CB 1.405 33.309 31.823 0.137 0.000 1.098 217 V HN 1.858 nan 8.190 nan 0.000 0.452 218 G N -0.425 108.426 108.800 0.086 0.000 2.378 218 G HA2 0.405 4.365 3.960 -0.000 0.000 0.198 218 G HA3 0.405 4.365 3.960 -0.000 0.000 0.198 218 G C -0.558 174.376 174.900 0.056 0.000 1.223 218 G CA 0.448 45.592 45.100 0.073 0.000 1.088 218 G HN 2.380 nan 8.290 nan 0.000 0.530 219 V N -3.857 116.092 119.914 0.060 0.000 3.159 219 V HA 0.875 4.995 4.120 -0.000 0.000 0.308 219 V C -2.786 173.349 176.094 0.068 0.000 1.190 219 V CA -2.121 60.211 62.300 0.053 0.000 1.037 219 V CB 1.671 33.521 31.823 0.045 0.000 1.060 219 V HN 0.779 nan 8.190 nan 0.000 0.437 220 P HA 0.282 nan 4.420 nan 0.000 0.261 220 P C 1.028 178.379 177.300 0.086 0.000 1.173 220 P CA 2.232 65.382 63.100 0.083 0.000 0.760 220 P CB 0.556 32.293 31.700 0.061 0.000 0.783 221 G N 1.929 110.800 108.800 0.118 0.000 2.225 221 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.254 221 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.254 221 G C 0.360 175.326 174.900 0.110 0.000 0.988 221 G CA 0.340 45.493 45.100 0.089 0.000 0.625 221 G HN 0.809 nan 8.290 nan 0.000 0.527 222 S N 0.109 115.884 115.700 0.126 0.000 2.413 222 S HA 0.601 5.071 4.470 -0.000 0.000 0.170 222 S C -0.358 174.309 174.600 0.112 0.000 1.294 222 S CA -0.624 57.645 58.200 0.115 0.000 1.201 222 S CB -0.225 63.023 63.200 0.079 0.000 1.328 222 S HN 0.587 nan 8.310 nan 0.000 0.418 223 L N 3.304 124.604 121.223 0.128 0.000 2.275 223 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 223 L C 0.166 177.075 176.870 0.065 0.000 1.046 223 L CA -0.504 54.378 54.840 0.070 0.000 0.805 223 L CB 1.670 43.712 42.059 -0.027 0.000 1.193 223 L HN 0.388 nan 8.230 nan 0.000 0.426 224 T N 3.080 117.693 114.554 0.099 0.000 2.733 224 T HA 0.370 4.720 4.350 -0.000 0.000 0.294 224 T C -0.010 174.705 174.700 0.025 0.000 0.956 224 T CA -0.345 61.823 62.100 0.114 0.000 0.987 224 T CB 1.172 70.192 68.868 0.252 0.000 0.920 224 T HN 0.202 nan 8.240 nan 0.000 0.470 225 V N 4.084 123.898 119.914 -0.167 0.000 2.334 225 V HA 0.253 4.373 4.120 -0.000 0.000 0.281 225 V C -0.095 175.607 176.094 -0.653 0.000 1.016 225 V CA -0.959 61.112 62.300 -0.381 0.000 0.832 225 V CB 1.016 32.693 31.823 -0.244 0.000 0.999 225 V HN 0.900 nan 8.190 nan 0.000 0.439 226 D N 4.266 123.822 120.400 -1.407 0.000 2.697 226 D HA -0.235 4.404 4.640 -0.000 0.000 0.235 226 D C 1.259 177.223 176.300 -0.561 0.000 1.167 226 D CA 1.896 55.135 54.000 -1.267 0.000 0.656 226 D CB -1.014 39.386 40.800 -0.668 0.000 1.025 226 D HN 1.419 nan 8.370 nan 0.000 0.419 227 T N -4.880 109.438 114.554 -0.393 0.000 7.776 227 T HA -0.319 4.031 4.350 -0.000 0.000 0.302 227 T C 0.215 174.922 174.700 0.012 0.000 2.093 227 T CA 1.588 63.733 62.100 0.074 0.000 3.360 227 T CB -1.327 67.610 68.868 0.114 0.000 1.793 227 T HN 0.513 nan 8.240 nan 0.000 1.076 228 K N 1.543 121.896 120.400 -0.079 0.000 2.248 228 K HA 0.606 4.925 4.320 -0.000 0.000 0.281 228 K C -0.051 176.549 176.600 -0.000 0.000 1.054 228 K CA -0.599 55.669 56.287 -0.031 0.000 0.903 228 K CB 2.207 34.676 32.500 -0.052 0.000 1.077 228 K HN 0.236 nan 8.250 nan 0.000 0.474 229 V N 5.719 125.657 119.914 0.040 0.000 2.432 229 V HA 0.225 4.345 4.120 -0.000 0.000 0.271 229 V C 0.164 176.307 176.094 0.082 0.000 1.046 229 V CA -0.428 61.911 62.300 0.065 0.000 0.945 229 V CB 0.283 32.148 31.823 0.070 0.000 0.992 229 V HN 0.566 nan 8.190 nan 0.000 0.471 230 L N 4.181 125.471 121.223 0.111 0.000 2.342 230 L HA 0.697 5.037 4.340 -0.000 0.000 0.271 230 L C -0.020 177.007 176.870 0.261 0.000 1.008 230 L CA -0.229 54.720 54.840 0.183 0.000 0.818 230 L CB 2.237 44.419 42.059 0.205 0.000 1.296 230 L HN 0.577 nan 8.230 nan 0.000 0.427 231 S N 1.550 117.367 115.700 0.195 0.000 2.548 231 S HA 0.607 5.077 4.470 -0.000 0.000 0.286 231 S C -2.643 171.783 174.600 -0.290 0.000 1.098 231 S CA -1.113 57.121 58.200 0.057 0.000 0.930 231 S CB 2.433 65.652 63.200 0.031 0.000 1.070 231 S HN 0.382 nan 8.310 nan 0.000 0.480 232 P HA 0.330 nan 4.420 nan 0.000 0.274 232 P C -2.633 174.416 177.300 -0.417 0.000 1.237 232 P CA -1.301 61.243 63.100 -0.928 0.000 0.793 232 P CB -0.770 30.494 31.700 -0.727 0.000 0.977 233 P HA 0.236 nan 4.420 nan 0.000 0.276 233 P C -1.015 176.044 177.300 -0.402 0.000 1.244 233 P CA -0.001 62.869 63.100 -0.383 0.000 0.801 233 P CB 0.412 32.006 31.700 -0.176 0.000 1.006 234 Y N -0.877 119.409 120.300 -0.023 0.000 2.457 234 Y HA 0.491 5.040 4.550 -0.002 0.000 0.333 234 Y C 0.996 176.881 175.900 -0.026 0.000 1.119 234 Y CA -0.700 57.385 58.100 -0.025 0.000 1.143 234 Y CB 1.901 40.350 38.460 -0.018 0.000 1.230 234 Y HN 0.240 nan 8.280 nan 0.000 0.469 235 S N 2.225 118.007 115.700 0.136 0.000 2.561 235 S HA 0.684 5.154 4.470 -0.000 0.000 0.303 235 S C -1.354 173.275 174.600 0.048 0.000 1.110 235 S CA -0.467 57.771 58.200 0.063 0.000 1.034 235 S CB 0.229 63.444 63.200 0.025 0.000 1.010 235 S HN 0.478 nan 8.310 nan 0.000 0.482 236 I N 5.039 125.627 120.570 0.030 0.000 2.406 236 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 236 I C -0.693 175.425 176.117 0.002 0.000 0.999 236 I CA -0.268 61.036 61.300 0.007 0.000 1.124 236 I CB 1.661 39.659 38.000 -0.004 0.000 1.289 236 I HN 0.484 nan 8.210 nan 0.000 0.441 237 L N 6.023 127.243 121.223 -0.005 0.000 2.307 237 L HA 0.912 5.252 4.340 -0.000 0.000 0.284 237 L C -0.067 176.798 176.870 -0.010 0.000 1.023 237 L CA -0.598 54.238 54.840 -0.006 0.000 0.810 237 L CB 1.547 43.602 42.059 -0.007 0.000 1.231 237 L HN 0.724 nan 8.230 nan 0.000 0.423 238 A N 4.455 127.270 122.820 -0.008 0.000 2.427 238 A HA 0.764 5.083 4.320 -0.000 0.000 0.298 238 A C -0.936 176.644 177.584 -0.007 0.000 1.036 238 A CA -0.426 51.605 52.037 -0.009 0.000 0.701 238 A CB 1.197 20.192 19.000 -0.009 0.000 1.250 238 A HN 0.644 nan 8.150 nan 0.000 0.412 239 I N 2.187 122.753 120.570 -0.007 0.000 2.336 239 I HA 0.658 4.828 4.170 -0.000 0.000 0.292 239 I C 0.823 176.937 176.117 -0.005 0.000 0.991 239 I CA 0.411 61.708 61.300 -0.006 0.000 1.227 239 I CB 1.720 39.717 38.000 -0.006 0.000 1.366 239 I HN 0.956 nan 8.210 nan 0.000 0.466 240 G N 4.204 113.002 108.800 -0.004 0.000 2.323 240 G HA2 0.061 4.021 3.960 -0.000 0.000 0.291 240 G HA3 0.061 4.021 3.960 -0.000 0.000 0.291 240 G C -1.873 173.026 174.900 -0.002 0.000 1.278 240 G CA -0.848 44.250 45.100 -0.003 0.000 0.860 240 G HN 0.485 nan 8.290 nan 0.000 0.504 241 D N 0.559 120.958 120.400 -0.002 0.000 2.363 241 D HA 0.432 5.072 4.640 -0.000 0.000 0.263 241 D C -0.994 175.305 176.300 -0.001 0.000 1.258 241 D CA -1.335 52.665 54.000 -0.001 0.000 0.907 241 D CB 1.619 42.419 40.800 -0.001 0.000 1.107 241 D HN -0.023 nan 8.370 nan 0.000 0.495 242 P HA -0.101 nan 4.420 nan 0.000 0.215 242 P C -1.619 175.680 177.300 -0.001 0.000 1.153 242 P CA 1.101 64.200 63.100 -0.001 0.000 0.853 242 P CB -0.479 31.220 31.700 -0.001 0.000 0.788 243 P HA -0.091 nan 4.420 nan 0.000 0.218 243 P C 1.393 178.693 177.300 -0.000 0.000 1.149 243 P CA 1.773 64.873 63.100 -0.000 0.000 0.817 243 P CB -0.664 31.036 31.700 -0.000 0.000 0.785 244 T N -0.354 114.199 114.554 -0.000 0.000 2.812 244 T HA -0.040 4.310 4.350 -0.000 0.000 0.264 244 T C 1.759 176.458 174.700 -0.000 0.000 1.042 244 T CA 0.994 63.094 62.100 -0.000 0.000 1.140 244 T CB -0.912 67.956 68.868 -0.000 0.000 0.870 244 T HN 0.049 nan 8.240 nan 0.000 0.445 245 L N 0.932 122.155 121.223 -0.001 0.000 2.046 245 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 245 L C 3.079 179.949 176.870 -0.000 0.000 1.077 245 L CA 1.267 56.106 54.840 -0.001 0.000 0.747 245 L CB -0.718 41.340 42.059 -0.002 0.000 0.896 245 L HN 0.246 nan 8.230 nan 0.000 0.432 246 A N 0.052 122.872 122.820 0.000 0.000 1.902 246 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 246 A C 2.560 180.145 177.584 0.001 0.000 1.181 246 A CA 1.662 53.700 52.037 0.001 0.000 0.623 246 A CB -0.716 18.284 19.000 0.001 0.000 0.818 246 A HN 0.393 nan 8.150 nan 0.000 0.443 247 A N -0.000 122.820 122.820 0.001 0.000 1.908 247 A HA 0.096 4.415 4.320 -0.000 0.000 0.218 247 A C 2.515 180.100 177.584 0.001 0.000 1.181 247 A CA 2.267 54.305 52.037 0.001 0.000 0.627 247 A CB -1.075 17.926 19.000 0.001 0.000 0.818 247 A HN 1.104 nan 8.150 nan 0.000 0.445 248 A N -0.900 121.920 122.820 0.001 0.000 1.908 248 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 248 A C 2.138 179.722 177.584 0.001 0.000 1.181 248 A CA 2.057 54.094 52.037 0.001 0.000 0.627 248 A CB -0.500 18.500 19.000 -0.000 0.000 0.818 248 A HN 0.431 nan 8.150 nan 0.000 0.445 249 M N 0.222 119.823 119.600 0.001 0.000 2.279 249 M HA -0.072 4.407 4.480 -0.000 0.000 0.264 249 M C 0.775 177.077 176.300 0.004 0.000 1.062 249 M CA 1.027 56.329 55.300 0.003 0.000 1.099 249 M CB -1.315 31.288 32.600 0.003 0.000 1.394 249 M HN 0.364 nan 8.290 nan 0.000 0.426 250 N N 0.424 119.126 118.700 0.003 0.000 2.322 250 N HA 0.202 4.942 4.740 -0.000 0.000 0.194 250 N C 0.151 175.663 175.510 0.003 0.000 1.126 250 N CA 0.110 53.162 53.050 0.003 0.000 0.845 250 N CB 0.483 38.972 38.487 0.003 0.000 0.976 250 N HN 0.356 nan 8.380 nan 0.000 0.475 251 I N 2.644 123.215 120.570 0.003 0.000 2.471 251 I HA 0.100 4.270 4.170 -0.000 0.000 0.286 251 I C -1.868 174.251 176.117 0.003 0.000 1.079 251 I CA -1.529 59.773 61.300 0.003 0.000 1.398 251 I CB 0.501 38.503 38.000 0.002 0.000 1.403 251 I HN -0.233 nan 8.210 nan 0.000 0.530 252 P HA 0.134 nan 4.420 nan 0.000 0.269 252 P C 0.681 177.984 177.300 0.004 0.000 1.209 252 P CA 0.193 63.295 63.100 0.004 0.000 0.776 252 P CB 0.709 32.412 31.700 0.004 0.000 0.876 253 G N 0.410 109.212 108.800 0.005 0.000 2.157 253 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.239 253 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.239 253 G C 0.483 175.386 174.900 0.005 0.000 0.982 253 G CA -0.039 45.064 45.100 0.005 0.000 0.650 253 G HN 0.913 nan 8.290 nan 0.000 0.527 254 G N -1.057 107.746 108.800 0.005 0.000 3.099 254 G HA2 0.756 4.715 3.960 -0.000 0.000 0.151 254 G HA3 0.756 4.715 3.960 -0.000 0.000 0.151 254 G C 1.395 176.298 174.900 0.005 0.000 1.265 254 G CA 1.216 46.318 45.100 0.004 0.000 0.981 254 G HN 1.186 nan 8.290 nan 0.000 0.601 255 A N -0.900 121.922 122.820 0.004 0.000 1.902 255 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 255 A C 2.252 179.842 177.584 0.010 0.000 1.181 255 A CA 2.326 54.366 52.037 0.005 0.000 0.623 255 A CB -0.749 18.251 19.000 0.000 0.000 0.818 255 A HN 0.616 nan 8.150 nan 0.000 0.443 256 Q N -0.639 119.167 119.800 0.010 0.000 2.084 256 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 256 Q C 1.257 177.265 176.000 0.013 0.000 0.978 256 Q CA 1.752 57.562 55.803 0.012 0.000 0.844 256 Q CB -0.147 28.597 28.738 0.010 0.000 0.898 256 Q HN 0.569 nan 8.270 nan 0.000 0.426 257 D N -0.530 119.876 120.400 0.010 0.000 2.178 257 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 257 D C 1.677 177.984 176.300 0.012 0.000 0.980 257 D CA 1.296 55.302 54.000 0.010 0.000 0.842 257 D CB -0.455 40.350 40.800 0.008 0.000 0.948 257 D HN 0.486 nan 8.370 nan 0.000 0.472 258 G N 0.465 109.273 108.800 0.013 0.000 2.422 258 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 258 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 258 G C 1.853 176.765 174.900 0.021 0.000 1.146 258 G CA 0.636 45.746 45.100 0.015 0.000 0.769 258 G HN 0.232 nan 8.290 nan 0.000 0.547 259 V N 0.713 120.642 119.914 0.024 0.000 2.295 259 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 259 V C 2.778 178.887 176.094 0.025 0.000 1.049 259 V CA 2.208 64.527 62.300 0.032 0.000 1.024 259 V CB -0.418 31.427 31.823 0.037 0.000 0.648 259 V HN 0.343 nan 8.190 nan 0.000 0.447 260 K N 0.320 120.732 120.400 0.019 0.000 2.097 260 K HA -0.203 4.116 4.320 -0.000 0.000 0.206 260 K C 2.254 178.862 176.600 0.014 0.000 1.049 260 K CA 1.723 58.019 56.287 0.015 0.000 0.933 260 K CB -0.276 32.231 32.500 0.012 0.000 0.717 260 K HN 0.564 nan 8.250 nan 0.000 0.442 261 R N 0.950 121.459 120.500 0.014 0.000 2.189 261 R HA -0.049 4.290 4.340 -0.000 0.000 0.218 261 R C 1.500 177.809 176.300 0.014 0.000 1.074 261 R CA 1.294 57.402 56.100 0.013 0.000 0.991 261 R CB -0.206 30.101 30.300 0.012 0.000 0.883 261 R HN 0.139 nan 8.270 nan 0.000 0.457 262 V N -2.656 117.269 119.914 0.018 0.000 3.444 262 V HA 0.503 4.622 4.120 -0.000 0.000 0.308 262 V C 0.951 177.056 176.094 0.018 0.000 1.371 262 V CA 0.044 62.355 62.300 0.020 0.000 1.141 262 V CB -0.018 31.821 31.823 0.026 0.000 1.037 262 V HN 0.445 nan 8.190 nan 0.000 0.433 263 G N -0.670 108.139 108.800 0.015 0.000 2.143 263 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.249 263 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.249 263 G C 0.535 175.442 174.900 0.011 0.000 0.981 263 G CA 0.100 45.207 45.100 0.011 0.000 0.665 263 G HN 1.359 nan 8.290 nan 0.000 0.528 264 G N -0.541 108.269 108.800 0.017 0.000 2.535 264 G HA2 0.831 4.791 3.960 -0.000 0.000 0.303 264 G HA3 0.831 4.791 3.960 -0.000 0.000 0.303 264 G C 0.033 174.942 174.900 0.016 0.000 1.237 264 G CA -0.245 44.866 45.100 0.018 0.000 0.986 264 G HN 1.117 nan 8.290 nan 0.000 0.494 265 R N -1.454 119.055 120.500 0.015 0.000 2.740 265 R HA 0.672 5.012 4.340 -0.000 0.000 0.273 265 R C -1.252 175.060 176.300 0.019 0.000 0.998 265 R CA -1.003 55.105 56.100 0.014 0.000 0.900 265 R CB 1.815 32.119 30.300 0.006 0.000 1.223 265 R HN 0.529 nan 8.270 nan 0.000 0.466 266 M N 2.656 122.267 119.600 0.018 0.000 2.383 266 M HA 0.439 4.919 4.480 -0.000 0.000 0.325 266 M C -1.628 174.680 176.300 0.013 0.000 1.092 266 M CA -0.949 54.363 55.300 0.020 0.000 0.961 266 M CB 2.244 34.857 32.600 0.021 0.000 1.672 266 M HN 0.543 nan 8.290 nan 0.000 0.438 267 V N 5.126 125.047 119.914 0.012 0.000 2.495 267 V HA 0.525 4.645 4.120 -0.000 0.000 0.298 267 V C -0.744 175.355 176.094 0.008 0.000 1.031 267 V CA -0.744 61.561 62.300 0.007 0.000 0.871 267 V CB 1.819 33.644 31.823 0.003 0.000 0.988 267 V HN 0.671 nan 8.190 nan 0.000 0.432 268 V N 4.420 124.337 119.914 0.006 0.000 2.350 268 V HA 0.442 4.562 4.120 -0.000 0.000 0.285 268 V C -0.327 175.769 176.094 0.003 0.000 1.014 268 V CA -0.553 61.750 62.300 0.005 0.000 0.831 268 V CB 1.507 33.333 31.823 0.004 0.000 1.000 268 V HN 0.930 nan 8.190 nan 0.000 0.433 269 Q N 4.115 123.916 119.800 0.002 0.000 2.372 269 Q HA 0.407 4.747 4.340 -0.000 0.000 0.259 269 Q C -0.390 175.610 176.000 -0.000 0.000 0.993 269 Q CA -0.134 55.670 55.803 0.000 0.000 0.854 269 Q CB 1.330 30.067 28.738 -0.000 0.000 1.231 269 Q HN 0.739 nan 8.270 nan 0.000 0.462 270 Q N 1.757 121.557 119.800 -0.000 0.000 2.327 270 Q HA 0.635 4.975 4.340 -0.000 0.000 0.254 270 Q C -0.996 175.003 176.000 -0.001 0.000 0.952 270 Q CA -0.067 55.735 55.803 -0.001 0.000 0.884 270 Q CB 1.261 29.999 28.738 -0.001 0.000 1.224 270 Q HN 0.703 nan 8.270 nan 0.000 0.422 271 A N 1.971 124.790 122.820 -0.002 0.000 2.520 271 A HA 0.292 4.612 4.320 -0.000 0.000 0.298 271 A C -0.590 176.993 177.584 -0.002 0.000 1.051 271 A CA -0.735 51.301 52.037 -0.002 0.000 0.690 271 A CB 1.249 20.248 19.000 -0.002 0.000 1.281 271 A HN 0.717 nan 8.150 nan 0.000 0.402 272 D N 0.318 120.717 120.400 -0.002 0.000 2.264 272 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 272 D C 0.662 176.960 176.300 -0.002 0.000 0.966 272 D CA 1.362 55.361 54.000 -0.002 0.000 0.864 272 D CB 0.252 41.050 40.800 -0.002 0.000 0.933 272 D HN 0.545 nan 8.370 nan 0.000 0.499 273 R N -0.011 120.487 120.500 -0.002 0.000 2.522 273 R HA 0.442 4.782 4.340 -0.000 0.000 0.283 273 R C -2.047 174.251 176.300 -0.003 0.000 1.074 273 R CA -0.412 55.686 56.100 -0.003 0.000 0.925 273 R CB 1.595 31.893 30.300 -0.003 0.000 1.205 273 R HN -0.249 nan 8.270 nan 0.000 0.436 274 V N 3.366 123.278 119.914 -0.004 0.000 2.656 274 V HA 0.391 4.511 4.120 -0.000 0.000 0.307 274 V C -1.045 175.046 176.094 -0.005 0.000 1.051 274 V CA -0.847 61.450 62.300 -0.004 0.000 0.893 274 V CB 2.209 34.029 31.823 -0.004 0.000 0.999 274 V HN 0.743 nan 8.190 nan 0.000 0.426 275 D N 2.732 123.129 120.400 -0.005 0.000 2.308 275 D HA 0.494 5.134 4.640 -0.000 0.000 0.242 275 D C -0.623 175.673 176.300 -0.007 0.000 1.059 275 D CA -0.129 53.868 54.000 -0.006 0.000 0.830 275 D CB 2.223 43.020 40.800 -0.005 0.000 1.161 275 D HN 0.217 nan 8.370 nan 0.000 0.494 276 V N 2.693 122.602 119.914 -0.008 0.000 2.293 276 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 276 V C 1.228 177.315 176.094 -0.011 0.000 1.021 276 V CA -0.270 62.024 62.300 -0.010 0.000 0.815 276 V CB 1.086 32.902 31.823 -0.012 0.000 1.025 276 V HN 0.767 nan 8.190 nan 0.000 0.448 277 T N 1.035 115.582 114.554 -0.011 0.000 2.985 277 T HA 0.344 4.694 4.350 -0.000 0.000 0.254 277 T C 0.872 175.564 174.700 -0.012 0.000 1.021 277 T CA 0.509 62.603 62.100 -0.010 0.000 0.957 277 T CB 0.460 69.323 68.868 -0.007 0.000 1.047 277 T HN 0.656 nan 8.240 nan 0.000 0.511 278 A N 1.800 124.611 122.820 -0.015 0.000 2.483 278 A HA 0.625 4.945 4.320 -0.000 0.000 0.238 278 A C -0.034 177.537 177.584 -0.022 0.000 1.070 278 A CA -0.283 51.742 52.037 -0.019 0.000 0.770 278 A CB -0.052 18.933 19.000 -0.025 0.000 1.008 278 A HN 0.595 nan 8.150 nan 0.000 0.497 279 L N 1.909 123.118 121.223 -0.023 0.000 2.333 279 L HA 0.511 4.851 4.340 -0.000 0.000 0.269 279 L C 0.516 177.367 176.870 -0.032 0.000 1.010 279 L CA -0.800 54.025 54.840 -0.024 0.000 0.818 279 L CB 1.542 43.590 42.059 -0.018 0.000 1.306 279 L HN 0.750 nan 8.230 nan 0.000 0.430 280 R N 1.479 121.959 120.500 -0.032 0.000 2.490 280 R HA 0.271 4.611 4.340 -0.000 0.000 0.278 280 R C -0.859 175.421 176.300 -0.034 0.000 1.069 280 R CA -0.701 55.375 56.100 -0.039 0.000 1.080 280 R CB 0.798 31.077 30.300 -0.036 0.000 1.030 280 R HN 0.449 nan 8.270 nan 0.000 0.491 281 Q N 3.112 122.888 119.800 -0.039 0.000 2.456 281 Q HA 0.289 4.629 4.340 -0.000 0.000 0.252 281 Q C -1.964 174.013 176.000 -0.039 0.000 1.042 281 Q CA -1.762 54.020 55.803 -0.035 0.000 0.766 281 Q CB 1.366 30.085 28.738 -0.031 0.000 1.196 281 Q HN 0.462 nan 8.270 nan 0.000 0.504 282 P HA 0.284 nan 4.420 nan 0.000 0.275 282 P C -0.268 176.976 177.300 -0.094 0.000 1.228 282 P CA -0.329 62.727 63.100 -0.074 0.000 0.786 282 P CB 0.685 32.331 31.700 -0.089 0.000 0.927 283 K N 1.542 121.872 120.400 -0.118 0.000 2.202 283 K HA 0.139 4.459 4.320 -0.000 0.000 0.264 283 K C 0.362 176.828 176.600 -0.223 0.000 1.010 283 K CA -0.524 55.689 56.287 -0.122 0.000 0.940 283 K CB -0.024 32.430 32.500 -0.077 0.000 0.983 283 K HN 0.731 nan 8.250 nan 0.000 0.475 284 Q N 1.847 121.554 119.800 -0.156 0.000 2.313 284 Q HA 0.035 4.375 4.340 -0.000 0.000 0.266 284 Q C -0.671 175.228 176.000 -0.169 0.000 0.989 284 Q CA -0.297 55.414 55.803 -0.153 0.000 0.890 284 Q CB 0.289 28.977 28.738 -0.084 0.000 1.200 284 Q HN 0.748 nan 8.270 nan 0.000 0.396 285 H N 3.549 122.591 119.070 -0.048 0.000 2.722 285 H HA 0.023 4.579 4.556 -0.000 0.000 0.328 285 H C 0.156 175.394 175.328 -0.150 0.000 1.067 285 H CA 0.303 56.311 56.048 -0.067 0.000 1.447 285 H CB 1.323 31.070 29.762 -0.025 0.000 1.469 285 H HN 0.756 nan 8.280 nan 0.000 0.544 286 Q N 2.173 121.870 119.800 -0.172 0.000 2.376 286 Q HA -0.008 4.331 4.340 -0.000 0.000 0.206 286 Q C 0.489 176.128 176.000 -0.602 0.000 0.921 286 Q CA 0.936 56.420 55.803 -0.533 0.000 0.911 286 Q CB 0.610 28.748 28.738 -1.000 0.000 1.032 286 Q HN 0.625 nan 8.270 nan 0.000 0.510 287 Y N -1.294 119.038 120.300 0.054 0.000 2.723 287 Y HA 0.409 4.959 4.550 -0.000 0.000 0.272 287 Y C 0.482 176.372 175.900 -0.017 0.000 1.142 287 Y CA -0.486 57.622 58.100 0.014 0.000 1.217 287 Y CB 0.187 38.651 38.460 0.006 0.000 1.391 287 Y HN -0.133 nan 8.280 nan 0.000 0.479 288 A N 1.458 124.317 122.820 0.065 0.000 2.331 288 A HA 0.575 4.894 4.320 -0.000 0.000 0.283 288 A C -0.334 177.219 177.584 -0.051 0.000 1.142 288 A CA -0.195 51.807 52.037 -0.058 0.000 0.812 288 A CB 0.209 19.058 19.000 -0.252 0.000 1.074 288 A HN 0.386 nan 8.150 nan 0.000 0.497 289 Q N 1.528 121.314 119.800 -0.023 0.000 2.387 289 Q HA 0.523 4.863 4.340 -0.000 0.000 0.273 289 Q C -2.324 173.671 176.000 -0.009 0.000 1.089 289 Q CA -1.811 53.992 55.803 -0.000 0.000 0.824 289 Q CB 1.682 30.429 28.738 0.014 0.000 1.367 289 Q HN 0.715 nan 8.270 nan 0.000 0.443 290 P HA 0.079 nan 4.420 nan 0.000 0.272 290 P C -0.505 176.797 177.300 0.003 0.000 1.223 290 P CA -0.299 62.803 63.100 0.004 0.000 0.784 290 P CB 0.515 32.224 31.700 0.016 0.000 0.923 291 V N 0.000 119.915 119.914 0.001 0.000 2.409 291 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 291 V CA 0.000 62.301 62.300 0.002 0.000 1.235 291 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 291 V HN 0.000 nan 8.190 nan 0.000 0.556