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_B 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 0.000 177.587 177.584 0.004 0.000 1.274 149 A CA 0.000 52.040 52.037 0.004 0.000 0.836 149 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 R N 0.093 120.596 120.500 0.005 0.000 2.115 150 R HA 0.297 4.637 4.340 -0.001 0.000 0.226 150 R C 1.936 178.240 176.300 0.007 0.000 1.100 150 R CA 1.816 57.919 56.100 0.005 0.000 0.980 150 R CB -1.271 29.032 30.300 0.004 0.000 0.875 150 R HN 0.845 nan 8.270 nan 0.000 0.445 151 L N 0.175 121.403 121.223 0.008 0.000 2.093 151 L HA 0.127 4.467 4.340 -0.001 0.000 0.208 151 L C 2.758 179.634 176.870 0.010 0.000 1.085 151 L CA 1.953 56.799 54.840 0.010 0.000 0.755 151 L CB -0.671 41.395 42.059 0.011 0.000 0.904 151 L HN 0.410 nan 8.230 nan 0.000 0.435 152 A N -0.364 122.461 122.820 0.008 0.000 1.877 152 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 152 A C 2.465 180.053 177.584 0.007 0.000 1.186 152 A CA 1.989 54.030 52.037 0.007 0.000 0.620 152 A CB -1.262 17.741 19.000 0.006 0.000 0.822 152 A HN 0.561 nan 8.150 nan 0.000 0.443 153 A N -0.324 122.499 122.820 0.006 0.000 1.877 153 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 153 A C 2.193 179.780 177.584 0.006 0.000 1.186 153 A CA 1.565 53.605 52.037 0.005 0.000 0.620 153 A CB -0.688 18.314 19.000 0.003 0.000 0.822 153 A HN 0.473 nan 8.150 nan 0.000 0.443 154 L N -0.430 120.798 121.223 0.007 0.000 2.083 154 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 154 L C 2.817 179.694 176.870 0.012 0.000 1.083 154 L CA 1.466 56.312 54.840 0.010 0.000 0.752 154 L CB -0.401 41.665 42.059 0.012 0.000 0.899 154 L HN 0.319 nan 8.230 nan 0.000 0.433 155 S N -0.138 115.569 115.700 0.013 0.000 2.383 155 S HA -0.068 4.401 4.470 -0.001 0.000 0.227 155 S C 1.952 176.558 174.600 0.011 0.000 1.026 155 S CA 1.036 59.244 58.200 0.014 0.000 0.981 155 S CB -0.164 63.044 63.200 0.013 0.000 0.818 155 S HN 0.280 nan 8.310 nan 0.000 0.472 156 I N 0.988 121.562 120.570 0.008 0.000 2.252 156 I HA -0.156 4.014 4.170 -0.001 0.000 0.245 156 I C 2.284 178.404 176.117 0.005 0.000 1.102 156 I CA 0.707 62.010 61.300 0.006 0.000 1.385 156 I CB -0.281 37.721 38.000 0.004 0.000 1.064 156 I HN 0.239 nan 8.210 nan 0.000 0.414 157 L N 1.107 122.333 121.223 0.005 0.000 2.012 157 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 157 L C 2.430 179.303 176.870 0.004 0.000 1.073 157 L CA 2.095 56.936 54.840 0.003 0.000 0.748 157 L CB -0.515 41.545 42.059 0.002 0.000 0.891 157 L HN 0.250 nan 8.230 nan 0.000 0.431 158 V N -2.290 117.629 119.914 0.009 0.000 3.217 158 V HA 0.314 4.434 4.120 -0.001 0.000 0.264 158 V C 1.618 177.719 176.094 0.013 0.000 1.135 158 V CA 0.634 62.941 62.300 0.013 0.000 1.142 158 V CB -1.084 30.752 31.823 0.020 0.000 0.754 158 V HN 0.771 nan 8.190 nan 0.000 0.484 159 G N -0.335 108.471 108.800 0.010 0.000 2.137 159 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.237 159 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.237 159 G C 0.795 175.701 174.900 0.011 0.000 1.002 159 G CA 0.351 45.457 45.100 0.010 0.000 0.702 159 G HN 1.527 nan 8.290 nan 0.000 0.515 160 A N -1.230 121.597 122.820 0.011 0.000 2.195 160 A HA 0.642 4.962 4.320 -0.001 0.000 0.210 160 A C 1.294 178.883 177.584 0.008 0.000 1.165 160 A CA 1.751 53.794 52.037 0.010 0.000 0.806 160 A CB 0.144 19.152 19.000 0.013 0.000 0.847 160 A HN 1.943 nan 8.150 nan 0.000 0.482 161 V N -4.219 115.701 119.914 0.009 0.000 3.040 161 V HA 0.863 4.983 4.120 -0.001 0.000 0.312 161 V C 0.326 176.425 176.094 0.007 0.000 1.115 161 V CA -0.494 61.811 62.300 0.007 0.000 0.998 161 V CB 0.904 32.732 31.823 0.008 0.000 1.042 161 V HN 0.393 nan 8.190 nan 0.000 0.433 162 G N 0.721 109.525 108.800 0.007 0.000 2.636 162 G HA2 0.674 4.633 3.960 -0.001 0.000 0.246 162 G HA3 0.674 4.633 3.960 -0.001 0.000 0.246 162 G C -0.183 174.720 174.900 0.006 0.000 1.216 162 G CA 0.031 45.135 45.100 0.007 0.000 0.854 162 G HN 1.837 nan 8.290 nan 0.000 0.572 163 A N -0.339 122.485 122.820 0.005 0.000 2.498 163 A HA 0.846 5.165 4.320 -0.001 0.000 0.298 163 A C -0.324 177.263 177.584 0.004 0.000 1.075 163 A CA -0.430 51.610 52.037 0.005 0.000 0.714 163 A CB 2.201 21.203 19.000 0.004 0.000 1.299 163 A HN 1.082 nan 8.150 nan 0.000 0.407 164 T N -0.624 113.933 114.554 0.004 0.000 2.903 164 T HA 0.815 5.164 4.350 -0.001 0.000 0.299 164 T C -0.200 174.502 174.700 0.003 0.000 1.093 164 T CA 0.429 62.531 62.100 0.004 0.000 1.002 164 T CB 1.630 70.501 68.868 0.004 0.000 1.127 164 T HN 2.377 nan 8.240 nan 0.000 0.488 165 G N 2.897 111.699 108.800 0.003 0.000 2.315 165 G HA2 0.507 4.467 3.960 -0.001 0.000 0.294 165 G HA3 0.507 4.467 3.960 -0.001 0.000 0.294 165 G C -3.376 171.525 174.900 0.002 0.000 1.300 165 G CA -0.770 44.331 45.100 0.002 0.000 0.843 165 G HN 0.644 nan 8.290 nan 0.000 0.527 166 P HA 0.539 nan 4.420 nan 0.000 0.272 166 P C 0.494 177.794 177.300 0.001 0.000 1.240 166 P CA 1.015 64.116 63.100 0.001 0.000 0.791 166 P CB 1.785 33.486 31.700 0.001 0.000 0.978 167 G N -0.690 108.111 108.800 0.002 0.000 2.441 167 G HA2 0.432 4.391 3.960 -0.001 0.000 0.225 167 G HA3 0.432 4.391 3.960 -0.001 0.000 0.225 167 G C -1.234 173.667 174.900 0.002 0.000 1.200 167 G CA -0.010 45.091 45.100 0.002 0.000 0.947 167 G HN 0.602 nan 8.290 nan 0.000 0.484 168 V N -2.635 117.280 119.914 0.003 0.000 2.914 168 V HA 0.900 5.019 4.120 -0.001 0.000 0.314 168 V C -0.362 175.735 176.094 0.006 0.000 1.084 168 V CA -1.061 61.242 62.300 0.004 0.000 0.963 168 V CB 2.091 33.916 31.823 0.004 0.000 1.025 168 V HN 0.954 nan 8.190 nan 0.000 0.432 169 M N 4.319 123.923 119.600 0.007 0.000 2.125 169 M HA 0.610 5.090 4.480 -0.001 0.000 0.321 169 M C -1.542 174.765 176.300 0.012 0.000 0.983 169 M CA -0.566 54.740 55.300 0.010 0.000 0.934 169 M CB 0.959 33.565 32.600 0.009 0.000 1.542 169 M HN 0.801 nan 8.290 nan 0.000 0.424 170 I N 3.915 124.495 120.570 0.017 0.000 2.354 170 I HA 0.330 4.500 4.170 -0.001 0.000 0.292 170 I C -0.020 176.117 176.117 0.032 0.000 0.989 170 I CA -0.408 60.905 61.300 0.021 0.000 1.188 170 I CB 2.113 40.125 38.000 0.021 0.000 1.342 170 I HN 0.529 nan 8.210 nan 0.000 0.457 171 T N 7.074 121.646 114.554 0.030 0.000 2.794 171 T HA 0.587 4.937 4.350 -0.001 0.000 0.280 171 T C -0.131 174.597 174.700 0.047 0.000 0.987 171 T CA -0.317 61.805 62.100 0.036 0.000 0.993 171 T CB 1.132 70.009 68.868 0.015 0.000 0.939 171 T HN 0.278 nan 8.240 nan 0.000 0.449 172 I N 2.963 123.581 120.570 0.080 0.000 2.382 172 I HA 0.279 4.448 4.170 -0.001 0.000 0.285 172 I C -0.429 175.714 176.117 0.044 0.000 1.007 172 I CA -0.767 60.591 61.300 0.097 0.000 1.142 172 I CB 1.478 39.596 38.000 0.197 0.000 1.289 172 I HN 0.498 nan 8.210 nan 0.000 0.453 173 D N 5.151 125.558 120.400 0.011 0.000 2.249 173 D HA 0.199 4.839 4.640 -0.001 0.000 0.246 173 D C -0.753 175.539 176.300 -0.014 0.000 1.114 173 D CA 0.100 54.083 54.000 -0.029 0.000 0.854 173 D CB 1.184 41.971 40.800 -0.022 0.000 1.132 173 D HN 0.362 nan 8.370 nan 0.000 0.461 174 D N 4.215 124.587 120.400 -0.046 0.000 2.443 174 D HA 0.242 4.882 4.640 -0.001 0.000 0.281 174 D C -1.893 174.390 176.300 -0.028 0.000 1.210 174 D CA -1.621 52.372 54.000 -0.012 0.000 0.875 174 D CB 1.313 42.130 40.800 0.028 0.000 1.125 174 D HN 0.171 nan 8.370 nan 0.000 0.503 175 P HA 0.051 nan 4.420 nan 0.000 0.229 175 P C 1.467 178.761 177.300 -0.010 0.000 1.160 175 P CA 0.295 63.383 63.100 -0.021 0.000 0.777 175 P CB 0.401 32.092 31.700 -0.016 0.000 0.814 176 G N 1.931 110.731 108.800 0.000 0.000 2.545 176 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.217 176 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.217 176 G C -1.096 173.808 174.900 0.006 0.000 1.218 176 G CA 0.686 45.790 45.100 0.006 0.000 0.787 176 G HN 0.367 nan 8.290 nan 0.000 0.571 177 P HA 0.420 nan 4.420 nan 0.000 0.276 177 P C 0.047 177.367 177.300 0.033 0.000 1.244 177 P CA 0.267 63.380 63.100 0.021 0.000 0.801 177 P CB 1.612 33.329 31.700 0.028 0.000 1.006 178 G N -0.181 108.645 108.800 0.043 0.000 3.581 178 G HA2 0.143 4.102 3.960 -0.001 0.000 0.248 178 G HA3 0.143 4.102 3.960 -0.001 0.000 0.248 178 G C -0.299 174.633 174.900 0.053 0.000 1.037 178 G CA -0.027 45.098 45.100 0.042 0.000 0.902 178 G HN 0.396 nan 8.290 nan 0.000 0.512 179 V N 2.677 122.639 119.914 0.080 0.000 2.387 179 V HA 0.568 4.687 4.120 -0.001 0.000 0.260 179 V C 0.863 176.998 176.094 0.068 0.000 1.054 179 V CA -0.368 61.981 62.300 0.082 0.000 0.967 179 V CB 0.140 32.041 31.823 0.130 0.000 1.036 179 V HN 0.419 nan 8.190 nan 0.000 0.481 180 A N 7.955 130.798 122.820 0.039 0.000 2.287 180 A HA 0.632 4.952 4.320 -0.001 0.000 0.273 180 A C -1.057 176.531 177.584 0.007 0.000 1.091 180 A CA -1.368 50.685 52.037 0.027 0.000 0.817 180 A CB 0.176 19.191 19.000 0.023 0.000 1.069 180 A HN 0.615 nan 8.150 nan 0.000 0.492 181 P HA -0.161 nan 4.420 nan 0.000 0.216 181 P C 0.760 178.053 177.300 -0.012 0.000 1.150 181 P CA 1.553 64.648 63.100 -0.008 0.000 0.843 181 P CB 0.118 31.829 31.700 0.019 0.000 0.787 182 E N -0.652 119.547 120.200 -0.001 0.000 2.118 182 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 182 E C 2.012 178.604 176.600 -0.013 0.000 0.992 182 E CA 0.924 57.321 56.400 -0.005 0.000 0.804 182 E CB -1.176 28.525 29.700 0.002 0.000 0.741 182 E HN 0.065 nan 8.360 nan 0.000 0.458 183 V N 0.438 120.345 119.914 -0.011 0.000 2.307 183 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 183 V C 2.167 178.244 176.094 -0.028 0.000 1.045 183 V CA 1.734 64.027 62.300 -0.012 0.000 1.024 183 V CB -0.390 31.434 31.823 0.001 0.000 0.651 183 V HN 0.287 nan 8.190 nan 0.000 0.449 184 M N 0.111 119.680 119.600 -0.051 0.000 2.108 184 M HA -0.131 4.348 4.480 -0.001 0.000 0.261 184 M C 1.885 178.146 176.300 -0.065 0.000 1.066 184 M CA 1.869 57.118 55.300 -0.084 0.000 1.107 184 M CB -0.671 31.837 32.600 -0.153 0.000 1.356 184 M HN 0.253 nan 8.290 nan 0.000 0.406 185 I N -0.031 120.508 120.570 -0.052 0.000 2.208 185 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 185 I C 1.759 177.851 176.117 -0.041 0.000 1.097 185 I CA 1.364 62.636 61.300 -0.048 0.000 1.363 185 I CB -0.751 37.223 38.000 -0.043 0.000 1.051 185 I HN 0.268 nan 8.210 nan 0.000 0.413 186 D N 0.391 120.771 120.400 -0.032 0.000 2.117 186 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 186 D C 2.378 178.663 176.300 -0.025 0.000 0.987 186 D CA 1.126 55.110 54.000 -0.026 0.000 0.829 186 D CB -0.311 40.479 40.800 -0.018 0.000 0.961 186 D HN 0.143 nan 8.370 nan 0.000 0.460 187 V N 1.263 121.161 119.914 -0.026 0.000 2.295 187 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 187 V C 2.555 178.633 176.094 -0.026 0.000 1.049 187 V CA 1.156 63.443 62.300 -0.022 0.000 1.024 187 V CB -0.377 31.433 31.823 -0.022 0.000 0.648 187 V HN 0.172 nan 8.190 nan 0.000 0.447 188 I N 0.483 121.032 120.570 -0.035 0.000 2.163 188 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 188 I C 2.376 178.473 176.117 -0.033 0.000 1.085 188 I CA 1.610 62.888 61.300 -0.035 0.000 1.347 188 I CB -0.558 37.415 38.000 -0.045 0.000 1.044 188 I HN 0.352 nan 8.210 nan 0.000 0.408 189 N N 0.455 119.134 118.700 -0.035 0.000 2.166 189 N HA -0.214 4.525 4.740 -0.001 0.000 0.186 189 N C 1.823 177.317 175.510 -0.026 0.000 1.019 189 N CA 1.154 54.184 53.050 -0.034 0.000 0.856 189 N CB -0.314 38.151 38.487 -0.037 0.000 0.993 189 N HN 0.316 nan 8.380 nan 0.000 0.426 190 E N 0.956 121.143 120.200 -0.022 0.000 2.106 190 E HA 0.014 4.363 4.350 -0.001 0.000 0.192 190 E C 1.997 178.589 176.600 -0.015 0.000 0.984 190 E CA 0.643 57.033 56.400 -0.016 0.000 0.806 190 E CB -0.296 29.396 29.700 -0.013 0.000 0.750 190 E HN 0.308 nan 8.360 nan 0.000 0.458 191 L N -0.046 121.168 121.223 -0.015 0.000 2.046 191 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 191 L C 2.821 179.683 176.870 -0.014 0.000 1.077 191 L CA 1.512 56.345 54.840 -0.013 0.000 0.747 191 L CB -0.396 41.656 42.059 -0.012 0.000 0.896 191 L HN 0.119 nan 8.230 nan 0.000 0.432 192 R N 0.306 120.795 120.500 -0.018 0.000 2.081 192 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 192 R C 2.314 178.605 176.300 -0.016 0.000 1.131 192 R CA 1.404 57.493 56.100 -0.018 0.000 0.960 192 R CB -0.244 30.042 30.300 -0.024 0.000 0.856 192 R HN 0.331 nan 8.270 nan 0.000 0.436 193 A N 0.470 123.280 122.820 -0.017 0.000 2.019 193 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 193 A C 2.045 179.623 177.584 -0.011 0.000 1.164 193 A CA 1.559 53.588 52.037 -0.015 0.000 0.644 193 A CB -0.446 18.545 19.000 -0.015 0.000 0.805 193 A HN 0.501 nan 8.150 nan 0.000 0.449 194 A N -1.906 120.908 122.820 -0.010 0.000 2.278 194 A HA 0.442 4.762 4.320 -0.001 0.000 0.212 194 A C 1.565 179.144 177.584 -0.007 0.000 1.213 194 A CA 1.062 53.094 52.037 -0.008 0.000 0.840 194 A CB -0.850 18.146 19.000 -0.007 0.000 0.866 194 A HN 1.816 nan 8.150 nan 0.000 0.489 195 G N -2.024 106.771 108.800 -0.008 0.000 2.163 195 G HA2 0.135 4.094 3.960 -0.001 0.000 0.213 195 G HA3 0.135 4.094 3.960 -0.001 0.000 0.213 195 G C 0.394 175.290 174.900 -0.007 0.000 0.991 195 G CA 0.022 45.118 45.100 -0.007 0.000 0.653 195 G HN 1.567 nan 8.290 nan 0.000 0.518 196 A N 0.084 122.899 122.820 -0.008 0.000 2.520 196 A HA 0.583 4.903 4.320 -0.001 0.000 0.245 196 A C 0.990 178.570 177.584 -0.007 0.000 1.072 196 A CA 1.189 53.222 52.037 -0.007 0.000 0.761 196 A CB 0.175 19.170 19.000 -0.008 0.000 1.004 196 A HN 0.514 nan 8.150 nan 0.000 0.499 197 E N 0.810 121.007 120.200 -0.005 0.000 2.460 197 E HA 0.364 4.713 4.350 -0.001 0.000 0.200 197 E C 0.212 176.810 176.600 -0.003 0.000 1.011 197 E CA 0.657 57.054 56.400 -0.004 0.000 0.912 197 E CB 0.550 30.249 29.700 -0.003 0.000 0.953 197 E HN 0.788 nan 8.360 nan 0.000 0.494 198 A N 1.226 124.045 122.820 -0.003 0.000 2.540 198 A HA 0.647 4.966 4.320 -0.001 0.000 0.297 198 A C -1.338 176.245 177.584 -0.002 0.000 1.056 198 A CA -0.578 51.458 52.037 -0.002 0.000 0.700 198 A CB 1.091 20.092 19.000 0.001 0.000 1.280 198 A HN 0.079 nan 8.150 nan 0.000 0.398 199 I N 1.063 121.632 120.570 -0.003 0.000 2.619 199 I HA 0.501 4.670 4.170 -0.001 0.000 0.292 199 I C -0.486 175.631 176.117 0.000 0.000 1.100 199 I CA -0.384 60.914 61.300 -0.003 0.000 1.043 199 I CB 2.457 40.451 38.000 -0.009 0.000 1.239 199 I HN 0.809 nan 8.210 nan 0.000 0.420 200 Q N 5.976 125.778 119.800 0.003 0.000 2.347 200 Q HA 0.667 5.006 4.340 -0.001 0.000 0.271 200 Q C -1.828 174.178 176.000 0.010 0.000 1.064 200 Q CA -0.640 55.168 55.803 0.008 0.000 0.800 200 Q CB 2.679 31.425 28.738 0.012 0.000 1.304 200 Q HN 0.607 nan 8.270 nan 0.000 0.438 201 I N 3.324 123.900 120.570 0.011 0.000 2.404 201 I HA 0.454 4.623 4.170 -0.001 0.000 0.293 201 I C -0.662 175.479 176.117 0.040 0.000 0.992 201 I CA -0.943 60.366 61.300 0.015 0.000 1.149 201 I CB 1.642 39.632 38.000 -0.017 0.000 1.315 201 I HN 0.543 nan 8.210 nan 0.000 0.446 202 N N 4.500 123.238 118.700 0.063 0.000 2.292 202 N HA 0.437 5.176 4.740 -0.001 0.000 0.303 202 N C -1.137 174.440 175.510 0.112 0.000 1.140 202 N CA -0.646 52.445 53.050 0.069 0.000 0.788 202 N CB 2.152 40.664 38.487 0.042 0.000 1.361 202 N HN 0.610 nan 8.380 nan 0.000 0.489 203 D N -0.937 119.514 120.400 0.085 0.000 2.668 203 D HA 0.453 5.092 4.640 -0.001 0.000 0.249 203 D C 0.713 176.964 176.300 -0.082 0.000 1.150 203 D CA -0.619 53.397 54.000 0.026 0.000 1.090 203 D CB -0.087 40.743 40.800 0.051 0.000 1.244 203 D HN 0.319 nan 8.370 nan 0.000 0.636 204 A N -1.132 121.544 122.820 -0.241 0.000 2.024 204 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 204 A C 1.548 178.914 177.584 -0.363 0.000 1.164 204 A CA 1.488 53.294 52.037 -0.385 0.000 0.643 204 A CB -0.820 17.806 19.000 -0.623 0.000 0.806 204 A HN 0.609 nan 8.150 nan 0.000 0.451 205 H N -2.146 116.935 119.070 0.019 0.000 2.927 205 H HA 0.302 4.858 4.556 -0.001 0.000 0.255 205 H C 0.409 175.750 175.328 0.023 0.000 0.974 205 H CA 0.216 56.274 56.048 0.018 0.000 1.199 205 H CB 0.445 30.217 29.762 0.016 0.000 1.447 205 H HN 0.389 nan 8.280 nan 0.000 0.467 206 R N 0.276 120.853 120.500 0.128 0.000 2.808 206 R HA 0.617 4.956 4.340 -0.001 0.000 0.272 206 R C -0.801 175.539 176.300 0.066 0.000 0.995 206 R CA -0.553 55.603 56.100 0.093 0.000 0.917 206 R CB 2.538 32.897 30.300 0.097 0.000 1.217 206 R HN -0.099 nan 8.270 nan 0.000 0.471 207 S N 0.597 116.328 115.700 0.053 0.000 2.536 207 S HA 0.578 5.047 4.470 -0.001 0.000 0.287 207 S C -1.127 173.496 174.600 0.038 0.000 1.101 207 S CA -0.758 57.467 58.200 0.042 0.000 0.950 207 S CB 2.280 65.500 63.200 0.033 0.000 1.056 207 S HN 0.249 nan 8.310 nan 0.000 0.481 208 V N 2.661 122.594 119.914 0.033 0.000 2.577 208 V HA 0.513 4.633 4.120 -0.001 0.000 0.303 208 V C -0.261 175.846 176.094 0.021 0.000 1.042 208 V CA -0.917 61.401 62.300 0.029 0.000 0.872 208 V CB 1.722 33.564 31.823 0.032 0.000 0.998 208 V HN 0.758 nan 8.190 nan 0.000 0.423 209 R N 3.503 124.015 120.500 0.020 0.000 2.316 209 R HA 0.452 4.791 4.340 -0.001 0.000 0.314 209 R C -0.847 175.461 176.300 0.013 0.000 1.069 209 R CA 0.016 56.125 56.100 0.015 0.000 0.959 209 R CB 0.769 31.078 30.300 0.015 0.000 0.987 209 R HN 0.535 nan 8.270 nan 0.000 0.446 210 V N 4.893 124.810 119.914 0.005 0.000 2.498 210 V HA 0.565 4.684 4.120 -0.001 0.000 0.279 210 V C 0.980 177.070 176.094 -0.006 0.000 1.048 210 V CA 0.126 62.425 62.300 -0.002 0.000 0.967 210 V CB 1.213 33.029 31.823 -0.012 0.000 0.988 210 V HN 0.925 nan 8.190 nan 0.000 0.473 211 G N 2.032 110.827 108.800 -0.009 0.000 2.735 211 G HA2 0.499 4.458 3.960 -0.001 0.000 0.301 211 G HA3 0.499 4.458 3.960 -0.001 0.000 0.301 211 G C 0.857 175.734 174.900 -0.038 0.000 1.279 211 G CA 0.031 45.122 45.100 -0.016 0.000 1.019 211 G HN 0.834 nan 8.290 nan 0.000 0.497 212 V N -1.808 118.081 119.914 -0.042 0.000 2.759 212 V HA -0.002 4.117 4.120 -0.001 0.000 0.256 212 V C 1.330 177.362 176.094 -0.105 0.000 1.080 212 V CA 2.179 64.441 62.300 -0.063 0.000 1.101 212 V CB -0.475 31.318 31.823 -0.051 0.000 0.698 212 V HN 0.633 nan 8.190 nan 0.000 0.477 213 D N -0.762 119.575 120.400 -0.104 0.000 2.424 213 D HA 0.093 4.732 4.640 -0.001 0.000 0.220 213 D C 0.565 176.732 176.300 -0.222 0.000 1.150 213 D CA -0.136 53.757 54.000 -0.177 0.000 0.831 213 D CB -0.482 40.255 40.800 -0.105 0.000 0.981 213 D HN 0.370 nan 8.370 nan 0.000 0.500 214 T N 1.014 115.484 114.554 -0.139 0.000 2.928 214 T HA 0.058 4.407 4.350 -0.001 0.000 0.305 214 T C -0.338 174.266 174.700 -0.160 0.000 1.035 214 T CA 0.122 62.182 62.100 -0.068 0.000 1.145 214 T CB 0.382 69.237 68.868 -0.022 0.000 0.963 214 T HN 0.143 nan 8.240 nan 0.000 0.545 215 W N 2.429 123.722 121.300 -0.012 0.000 2.351 215 W HA 0.525 5.184 4.660 -0.002 0.000 0.311 215 W C -0.699 175.807 176.519 -0.021 0.000 1.168 215 W CA -0.615 56.722 57.345 -0.013 0.000 1.200 215 W CB 0.901 30.356 29.460 -0.008 0.000 1.221 215 W HN 0.244 nan 8.180 nan 0.000 0.519 216 V N 5.913 125.943 119.914 0.192 0.000 2.419 216 V HA 0.490 4.609 4.120 -0.001 0.000 0.287 216 V C -0.173 175.995 176.094 0.123 0.000 1.017 216 V CA -0.846 61.516 62.300 0.103 0.000 0.844 216 V CB 0.636 32.467 31.823 0.013 0.000 1.011 216 V HN 0.414 nan 8.190 nan 0.000 0.429 217 V N 1.933 121.917 119.914 0.117 0.000 3.156 217 V HA 1.162 5.282 4.120 -0.001 0.000 0.311 217 V C 0.295 176.422 176.094 0.054 0.000 1.208 217 V CA 0.024 62.383 62.300 0.098 0.000 1.063 217 V CB 1.448 33.339 31.823 0.114 0.000 1.098 217 V HN 1.589 nan 8.190 nan 0.000 0.452 218 G N -0.452 108.375 108.800 0.044 0.000 2.337 218 G HA2 0.429 4.388 3.960 -0.001 0.000 0.197 218 G HA3 0.429 4.388 3.960 -0.001 0.000 0.197 218 G C -0.605 174.317 174.900 0.037 0.000 1.238 218 G CA 0.472 45.594 45.100 0.037 0.000 1.119 218 G HN 2.371 nan 8.290 nan 0.000 0.514 219 V N -3.806 116.133 119.914 0.042 0.000 3.159 219 V HA 0.871 4.990 4.120 -0.001 0.000 0.308 219 V C -2.821 173.308 176.094 0.059 0.000 1.190 219 V CA -2.173 60.153 62.300 0.043 0.000 1.037 219 V CB 1.703 33.547 31.823 0.036 0.000 1.060 219 V HN 0.763 nan 8.190 nan 0.000 0.437 220 P HA 0.307 nan 4.420 nan 0.000 0.262 220 P C 0.998 178.347 177.300 0.081 0.000 1.182 220 P CA 2.187 65.334 63.100 0.077 0.000 0.761 220 P CB 0.575 32.309 31.700 0.057 0.000 0.795 221 G N 2.073 110.943 108.800 0.117 0.000 2.217 221 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.246 221 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.246 221 G C 0.181 175.148 174.900 0.112 0.000 0.990 221 G CA 0.152 45.306 45.100 0.090 0.000 0.627 221 G HN 0.573 nan 8.290 nan 0.000 0.522 222 S N 0.372 116.148 115.700 0.126 0.000 2.413 222 S HA 0.505 4.974 4.470 -0.001 0.000 0.170 222 S C -0.342 174.317 174.600 0.098 0.000 1.294 222 S CA -0.604 57.661 58.200 0.109 0.000 1.201 222 S CB 0.663 63.904 63.200 0.068 0.000 1.328 222 S HN 0.481 nan 8.310 nan 0.000 0.418 223 L N 2.355 123.650 121.223 0.119 0.000 2.264 223 L HA 0.466 4.806 4.340 -0.001 0.000 0.289 223 L C 0.102 177.000 176.870 0.046 0.000 1.044 223 L CA -0.343 54.526 54.840 0.048 0.000 0.807 223 L CB 1.197 43.224 42.059 -0.053 0.000 1.192 223 L HN 0.327 nan 8.230 nan 0.000 0.425 224 T N 3.166 117.745 114.554 0.041 0.000 2.727 224 T HA 0.340 4.690 4.350 -0.001 0.000 0.298 224 T C 0.036 174.769 174.700 0.054 0.000 0.942 224 T CA -0.330 61.796 62.100 0.044 0.000 0.997 224 T CB 1.013 69.899 68.868 0.031 0.000 0.917 224 T HN 0.191 nan 8.240 nan 0.000 0.487 225 V N 4.057 124.002 119.914 0.050 0.000 2.334 225 V HA 0.231 4.350 4.120 -0.001 0.000 0.281 225 V C 0.009 176.148 176.094 0.075 0.000 1.016 225 V CA -0.969 61.366 62.300 0.058 0.000 0.832 225 V CB 1.021 32.854 31.823 0.017 0.000 0.999 225 V HN 0.868 nan 8.190 nan 0.000 0.439 226 D N 4.532 125.006 120.400 0.123 0.000 2.755 226 D HA -0.242 4.398 4.640 -0.001 0.000 0.227 226 D C 1.326 177.664 176.300 0.064 0.000 1.211 226 D CA 1.893 55.965 54.000 0.120 0.000 0.663 226 D CB -0.723 40.141 40.800 0.106 0.000 0.983 226 D HN 1.397 nan 8.370 nan 0.000 0.407 227 T N -4.667 109.912 114.554 0.042 0.000 7.880 227 T HA -0.301 4.048 4.350 -0.001 0.000 0.303 227 T C 0.236 174.950 174.700 0.023 0.000 2.087 227 T CA 1.351 63.459 62.100 0.013 0.000 3.396 227 T CB -0.794 68.075 68.868 0.002 0.000 1.703 227 T HN 0.291 nan 8.240 nan 0.000 0.997 228 K N 1.967 122.390 120.400 0.038 0.000 2.248 228 K HA 0.639 4.958 4.320 -0.001 0.000 0.281 228 K C 0.045 176.677 176.600 0.054 0.000 1.054 228 K CA -0.445 55.869 56.287 0.044 0.000 0.903 228 K CB 1.762 34.292 32.500 0.050 0.000 1.077 228 K HN 0.398 nan 8.250 nan 0.000 0.474 229 V N 5.835 125.783 119.914 0.056 0.000 2.372 229 V HA 0.181 4.301 4.120 -0.001 0.000 0.261 229 V C 0.475 176.630 176.094 0.102 0.000 1.055 229 V CA -0.458 61.883 62.300 0.068 0.000 0.930 229 V CB -0.106 31.749 31.823 0.054 0.000 1.031 229 V HN 0.473 nan 8.190 nan 0.000 0.479 230 L N 4.329 125.632 121.223 0.132 0.000 2.322 230 L HA 0.656 4.996 4.340 -0.001 0.000 0.279 230 L C 0.223 177.262 176.870 0.281 0.000 1.036 230 L CA -0.062 54.903 54.840 0.209 0.000 0.807 230 L CB 1.861 44.066 42.059 0.243 0.000 1.226 230 L HN 0.557 nan 8.230 nan 0.000 0.433 231 S N 1.810 117.624 115.700 0.190 0.000 2.568 231 S HA 0.601 5.070 4.470 -0.001 0.000 0.293 231 S C -2.603 171.807 174.600 -0.317 0.000 1.089 231 S CA -1.142 57.081 58.200 0.039 0.000 0.945 231 S CB 2.352 65.564 63.200 0.020 0.000 1.077 231 S HN 0.388 nan 8.310 nan 0.000 0.485 232 P HA 0.325 nan 4.420 nan 0.000 0.274 232 P C -2.605 174.443 177.300 -0.420 0.000 1.237 232 P CA -1.357 61.191 63.100 -0.920 0.000 0.793 232 P CB -0.844 30.439 31.700 -0.695 0.000 0.977 233 P HA 0.187 nan 4.420 nan 0.000 0.275 233 P C -1.005 176.066 177.300 -0.381 0.000 1.228 233 P CA 0.183 63.065 63.100 -0.363 0.000 0.786 233 P CB 0.265 31.866 31.700 -0.164 0.000 0.927 234 Y N -0.235 120.055 120.300 -0.017 0.000 2.419 234 Y HA 0.457 5.006 4.550 -0.001 0.000 0.328 234 Y C 1.124 177.016 175.900 -0.014 0.000 1.162 234 Y CA -0.501 57.591 58.100 -0.014 0.000 1.174 234 Y CB 1.437 39.894 38.460 -0.005 0.000 1.228 234 Y HN 0.349 nan 8.280 nan 0.000 0.473 235 S N 1.871 117.665 115.700 0.156 0.000 2.526 235 S HA 0.824 5.293 4.470 -0.001 0.000 0.293 235 S C -1.173 173.469 174.600 0.069 0.000 1.092 235 S CA -0.761 57.490 58.200 0.085 0.000 0.980 235 S CB 1.027 64.253 63.200 0.043 0.000 1.048 235 S HN 0.544 nan 8.310 nan 0.000 0.483 236 I N 2.743 123.340 120.570 0.046 0.000 2.418 236 I HA 0.379 4.548 4.170 -0.001 0.000 0.287 236 I C -0.948 175.180 176.117 0.017 0.000 1.008 236 I CA -0.777 60.538 61.300 0.025 0.000 1.104 236 I CB 1.638 39.646 38.000 0.013 0.000 1.264 236 I HN 0.501 nan 8.210 nan 0.000 0.438 237 L N 6.279 127.509 121.223 0.013 0.000 2.287 237 L HA 0.788 5.128 4.340 -0.001 0.000 0.287 237 L C -0.034 176.839 176.870 0.005 0.000 1.022 237 L CA -0.455 54.391 54.840 0.010 0.000 0.814 237 L CB 1.569 43.634 42.059 0.010 0.000 1.217 237 L HN 0.676 nan 8.230 nan 0.000 0.420 238 A N 5.046 127.868 122.820 0.004 0.000 2.359 238 A HA 0.743 5.062 4.320 -0.001 0.000 0.303 238 A C -0.783 176.801 177.584 0.001 0.000 1.066 238 A CA -0.444 51.593 52.037 0.001 0.000 0.730 238 A CB 1.050 20.049 19.000 -0.001 0.000 1.211 238 A HN 0.655 nan 8.150 nan 0.000 0.439 239 I N 2.441 123.011 120.570 0.000 0.000 2.331 239 I HA 0.629 4.798 4.170 -0.001 0.000 0.292 239 I C 0.871 176.987 176.117 -0.001 0.000 0.998 239 I CA 0.496 61.796 61.300 0.000 0.000 1.267 239 I CB 1.588 39.589 38.000 0.001 0.000 1.386 239 I HN 0.901 nan 8.210 nan 0.000 0.476 240 G N 4.257 113.056 108.800 -0.001 0.000 2.341 240 G HA2 0.090 4.050 3.960 -0.001 0.000 0.299 240 G HA3 0.090 4.050 3.960 -0.001 0.000 0.299 240 G C -1.897 173.002 174.900 -0.001 0.000 1.274 240 G CA -0.778 44.321 45.100 -0.002 0.000 0.853 240 G HN 0.462 nan 8.290 nan 0.000 0.493 241 D N 0.400 120.799 120.400 -0.001 0.000 2.358 241 D HA 0.436 5.075 4.640 -0.001 0.000 0.258 241 D C -1.079 175.221 176.300 -0.001 0.000 1.223 241 D CA -1.458 52.542 54.000 -0.001 0.000 0.886 241 D CB 1.740 42.539 40.800 -0.001 0.000 1.120 241 D HN -0.039 nan 8.370 nan 0.000 0.482 242 P HA -0.100 nan 4.420 nan 0.000 0.215 242 P C -1.534 175.766 177.300 0.000 0.000 1.157 242 P CA 1.284 64.385 63.100 0.000 0.000 0.868 242 P CB -0.563 31.137 31.700 0.001 0.000 0.788 243 P HA -0.070 nan 4.420 nan 0.000 0.225 243 P C 1.177 178.477 177.300 -0.001 0.000 1.156 243 P CA 1.581 64.681 63.100 -0.000 0.000 0.787 243 P CB -0.558 31.142 31.700 -0.000 0.000 0.802 244 T N 0.845 115.399 114.554 -0.001 0.000 2.737 244 T HA -0.039 4.311 4.350 -0.001 0.000 0.265 244 T C 1.945 176.644 174.700 -0.002 0.000 1.038 244 T CA 1.061 63.160 62.100 -0.002 0.000 1.144 244 T CB -0.737 68.130 68.868 -0.002 0.000 0.866 244 T HN 0.069 nan 8.240 nan 0.000 0.434 245 L N 0.746 121.968 121.223 -0.002 0.000 2.093 245 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 245 L C 3.069 179.938 176.870 -0.001 0.000 1.085 245 L CA 1.136 55.975 54.840 -0.002 0.000 0.755 245 L CB -0.707 41.351 42.059 -0.001 0.000 0.904 245 L HN 0.241 nan 8.230 nan 0.000 0.435 246 A N 0.192 123.013 122.820 0.000 0.000 1.898 246 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 246 A C 2.552 180.136 177.584 0.000 0.000 1.181 246 A CA 1.610 53.648 52.037 0.001 0.000 0.620 246 A CB -0.649 18.352 19.000 0.001 0.000 0.819 246 A HN 0.381 nan 8.150 nan 0.000 0.442 247 A N -0.095 122.725 122.820 -0.000 0.000 1.933 247 A HA 0.144 4.464 4.320 -0.001 0.000 0.218 247 A C 2.470 180.053 177.584 -0.001 0.000 1.175 247 A CA 2.053 54.089 52.037 -0.001 0.000 0.628 247 A CB -0.938 18.061 19.000 -0.001 0.000 0.814 247 A HN 1.051 nan 8.150 nan 0.000 0.444 248 A N -0.972 121.847 122.820 -0.002 0.000 1.933 248 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 248 A C 2.039 179.622 177.584 -0.002 0.000 1.175 248 A CA 1.810 53.845 52.037 -0.003 0.000 0.628 248 A CB -0.426 18.572 19.000 -0.005 0.000 0.814 248 A HN 0.419 nan 8.150 nan 0.000 0.444 249 M N 0.094 119.694 119.600 -0.001 0.000 2.557 249 M HA 0.023 4.502 4.480 -0.001 0.000 0.259 249 M C 0.616 176.917 176.300 0.002 0.000 1.086 249 M CA 0.756 56.056 55.300 0.001 0.000 1.096 249 M CB -0.995 31.607 32.600 0.003 0.000 1.424 249 M HN 0.367 nan 8.290 nan 0.000 0.488 250 N N 0.237 118.937 118.700 0.001 0.000 2.204 250 N HA 0.126 4.865 4.740 -0.001 0.000 0.219 250 N C -0.049 175.461 175.510 0.000 0.000 1.151 250 N CA -0.084 52.967 53.050 0.001 0.000 0.867 250 N CB 1.300 39.788 38.487 0.001 0.000 1.043 250 N HN 0.165 nan 8.380 nan 0.000 0.516 251 I N 2.892 123.461 120.570 -0.000 0.000 2.741 251 I HA 0.050 4.219 4.170 -0.001 0.000 0.288 251 I C -1.976 174.141 176.117 -0.000 0.000 1.192 251 I CA -1.971 59.329 61.300 -0.001 0.000 1.426 251 I CB -0.172 37.827 38.000 -0.002 0.000 1.367 251 I HN -0.251 nan 8.210 nan 0.000 0.563 252 P HA 0.131 nan 4.420 nan 0.000 0.263 252 P C 0.784 178.084 177.300 -0.000 0.000 1.195 252 P CA 0.563 63.663 63.100 0.000 0.000 0.762 252 P CB 0.511 32.211 31.700 -0.000 0.000 0.799 253 G N 2.238 111.038 108.800 0.000 0.000 2.179 253 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.260 253 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.260 253 G C 0.654 175.554 174.900 -0.001 0.000 0.977 253 G CA -0.125 44.975 45.100 -0.000 0.000 0.641 253 G HN 0.853 nan 8.290 nan 0.000 0.533 254 G N -0.910 107.889 108.800 -0.001 0.000 2.535 254 G HA2 0.654 4.613 3.960 -0.001 0.000 0.282 254 G HA3 0.654 4.613 3.960 -0.001 0.000 0.282 254 G C 1.475 176.374 174.900 -0.001 0.000 1.350 254 G CA 0.962 46.060 45.100 -0.002 0.000 1.039 254 G HN 1.253 nan 8.290 nan 0.000 0.509 255 A N -0.558 122.260 122.820 -0.003 0.000 1.948 255 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 255 A C 2.315 179.900 177.584 0.001 0.000 1.177 255 A CA 2.394 54.429 52.037 -0.003 0.000 0.636 255 A CB -0.559 18.436 19.000 -0.007 0.000 0.815 255 A HN 0.691 nan 8.150 nan 0.000 0.449 256 Q N -0.168 119.634 119.800 0.003 0.000 2.291 256 Q HA -0.216 4.124 4.340 -0.001 0.000 0.206 256 Q C 0.624 176.630 176.000 0.009 0.000 0.976 256 Q CA 1.867 57.675 55.803 0.008 0.000 0.875 256 Q CB -0.744 27.998 28.738 0.007 0.000 0.927 256 Q HN 0.568 nan 8.270 nan 0.000 0.450 257 D N 1.341 121.744 120.400 0.006 0.000 2.218 257 D HA -0.062 4.577 4.640 -0.001 0.000 0.204 257 D C 1.940 178.245 176.300 0.009 0.000 0.976 257 D CA 1.535 55.539 54.000 0.007 0.000 0.853 257 D CB -0.567 40.236 40.800 0.005 0.000 0.939 257 D HN 0.552 nan 8.370 nan 0.000 0.481 258 G N 0.444 109.250 108.800 0.009 0.000 2.432 258 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.219 258 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.219 258 G C 1.790 176.700 174.900 0.018 0.000 1.135 258 G CA 0.655 45.762 45.100 0.011 0.000 0.767 258 G HN 0.251 nan 8.290 nan 0.000 0.550 259 V N 0.483 120.409 119.914 0.021 0.000 2.323 259 V HA -0.088 4.031 4.120 -0.001 0.000 0.244 259 V C 2.734 178.843 176.094 0.024 0.000 1.041 259 V CA 2.036 64.354 62.300 0.030 0.000 1.025 259 V CB -0.366 31.477 31.823 0.034 0.000 0.656 259 V HN 0.315 nan 8.190 nan 0.000 0.451 260 K N 0.622 121.033 120.400 0.018 0.000 2.057 260 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 260 K C 2.233 178.841 176.600 0.013 0.000 1.049 260 K CA 1.685 57.981 56.287 0.014 0.000 0.931 260 K CB -0.280 32.227 32.500 0.011 0.000 0.714 260 K HN 0.539 nan 8.250 nan 0.000 0.440 261 R N 1.004 121.511 120.500 0.013 0.000 2.285 261 R HA -0.050 4.289 4.340 -0.001 0.000 0.213 261 R C 1.384 177.692 176.300 0.013 0.000 1.068 261 R CA 1.266 57.373 56.100 0.011 0.000 1.004 261 R CB -0.240 30.066 30.300 0.010 0.000 0.873 261 R HN 0.139 nan 8.270 nan 0.000 0.467 262 V N -3.114 116.810 119.914 0.017 0.000 3.376 262 V HA 0.524 4.644 4.120 -0.001 0.000 0.313 262 V C 0.976 177.081 176.094 0.017 0.000 1.393 262 V CA -0.018 62.293 62.300 0.018 0.000 1.125 262 V CB 0.105 31.942 31.823 0.025 0.000 1.037 262 V HN 0.414 nan 8.190 nan 0.000 0.440 263 G N -0.544 108.265 108.800 0.015 0.000 2.141 263 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.242 263 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.242 263 G C 0.548 175.455 174.900 0.012 0.000 0.982 263 G CA 0.017 45.124 45.100 0.011 0.000 0.662 263 G HN 1.362 nan 8.290 nan 0.000 0.527 264 G N -0.835 107.976 108.800 0.019 0.000 2.528 264 G HA2 0.694 4.654 3.960 -0.001 0.000 0.289 264 G HA3 0.694 4.654 3.960 -0.001 0.000 0.289 264 G C -0.109 174.802 174.900 0.018 0.000 1.192 264 G CA -0.632 44.481 45.100 0.022 0.000 0.921 264 G HN 0.500 nan 8.290 nan 0.000 0.512 265 R N -0.839 119.672 120.500 0.018 0.000 2.725 265 R HA 0.545 4.885 4.340 -0.001 0.000 0.277 265 R C -0.699 175.614 176.300 0.021 0.000 0.987 265 R CA -0.692 55.417 56.100 0.015 0.000 0.901 265 R CB 2.533 32.838 30.300 0.008 0.000 1.207 265 R HN 0.533 nan 8.270 nan 0.000 0.463 266 M N 2.504 122.116 119.600 0.019 0.000 2.321 266 M HA 0.485 4.965 4.480 -0.001 0.000 0.315 266 M C -1.629 174.680 176.300 0.015 0.000 1.052 266 M CA -0.841 54.472 55.300 0.022 0.000 0.936 266 M CB 1.863 34.477 32.600 0.023 0.000 1.639 266 M HN 0.356 nan 8.290 nan 0.000 0.433 267 V N 5.300 125.223 119.914 0.015 0.000 2.448 267 V HA 0.508 4.627 4.120 -0.001 0.000 0.295 267 V C -0.727 175.374 176.094 0.011 0.000 1.025 267 V CA -0.726 61.580 62.300 0.010 0.000 0.859 267 V CB 1.827 33.654 31.823 0.007 0.000 0.988 267 V HN 0.679 nan 8.190 nan 0.000 0.431 268 V N 5.324 125.243 119.914 0.009 0.000 2.313 268 V HA 0.399 4.519 4.120 -0.001 0.000 0.278 268 V C -0.168 175.929 176.094 0.006 0.000 1.017 268 V CA -0.561 61.744 62.300 0.008 0.000 0.823 268 V CB 1.250 33.077 31.823 0.007 0.000 1.010 268 V HN 0.917 nan 8.190 nan 0.000 0.443 269 Q N 3.923 123.726 119.800 0.006 0.000 2.290 269 Q HA 0.457 4.797 4.340 -0.001 0.000 0.259 269 Q C -0.612 175.390 176.000 0.004 0.000 0.941 269 Q CA -0.375 55.431 55.803 0.004 0.000 0.912 269 Q CB 2.110 30.850 28.738 0.004 0.000 1.244 269 Q HN 0.661 nan 8.270 nan 0.000 0.441 270 Q N 1.065 120.867 119.800 0.003 0.000 2.267 270 Q HA 0.599 4.939 4.340 -0.001 0.000 0.255 270 Q C -0.968 175.034 176.000 0.002 0.000 0.923 270 Q CA -0.371 55.433 55.803 0.002 0.000 0.925 270 Q CB 1.404 30.143 28.738 0.002 0.000 1.195 270 Q HN 0.616 nan 8.270 nan 0.000 0.417 271 A N 1.790 124.611 122.820 0.002 0.000 2.449 271 A HA 0.324 4.643 4.320 -0.001 0.000 0.302 271 A C -0.146 177.439 177.584 0.002 0.000 1.048 271 A CA -0.786 51.252 52.037 0.002 0.000 0.708 271 A CB 1.039 20.041 19.000 0.003 0.000 1.274 271 A HN 0.856 nan 8.150 nan 0.000 0.410 272 D N 0.981 121.382 120.400 0.002 0.000 2.269 272 D HA -0.072 4.568 4.640 -0.001 0.000 0.208 272 D C 0.664 176.965 176.300 0.002 0.000 0.963 272 D CA 1.024 55.025 54.000 0.002 0.000 0.864 272 D CB 0.253 41.054 40.800 0.001 0.000 0.936 272 D HN 0.477 nan 8.370 nan 0.000 0.505 273 R N -0.038 120.464 120.500 0.002 0.000 2.515 273 R HA 0.513 4.852 4.340 -0.001 0.000 0.291 273 R C -2.166 174.135 176.300 0.003 0.000 1.046 273 R CA -0.641 55.460 56.100 0.003 0.000 0.914 273 R CB 1.903 32.205 30.300 0.003 0.000 1.191 273 R HN -0.077 nan 8.270 nan 0.000 0.435 274 V N 3.880 123.796 119.914 0.003 0.000 2.531 274 V HA 0.344 4.464 4.120 -0.001 0.000 0.301 274 V C -0.917 175.179 176.094 0.005 0.000 1.034 274 V CA -0.867 61.435 62.300 0.004 0.000 0.865 274 V CB 2.063 33.889 31.823 0.004 0.000 0.995 274 V HN 0.712 nan 8.190 nan 0.000 0.424 275 D N 3.473 123.876 120.400 0.005 0.000 2.349 275 D HA 0.366 5.006 4.640 -0.001 0.000 0.232 275 D C -0.443 175.861 176.300 0.007 0.000 1.071 275 D CA -0.149 53.855 54.000 0.006 0.000 0.832 275 D CB 2.264 43.067 40.800 0.006 0.000 1.086 275 D HN 0.231 nan 8.370 nan 0.000 0.504 276 V N 3.046 122.964 119.914 0.007 0.000 2.304 276 V HA 0.118 4.238 4.120 -0.001 0.000 0.262 276 V C 1.516 177.615 176.094 0.008 0.000 1.061 276 V CA -0.084 62.221 62.300 0.008 0.000 0.872 276 V CB 0.724 32.551 31.823 0.006 0.000 1.077 276 V HN 0.667 nan 8.190 nan 0.000 0.480 277 T N 1.145 115.705 114.554 0.010 0.000 3.015 277 T HA 0.298 4.647 4.350 -0.001 0.000 0.250 277 T C 0.947 175.654 174.700 0.011 0.000 1.057 277 T CA 0.520 62.626 62.100 0.010 0.000 1.066 277 T CB 0.354 69.228 68.868 0.010 0.000 0.959 277 T HN 0.642 nan 8.240 nan 0.000 0.488 278 A N 1.727 124.554 122.820 0.013 0.000 2.445 278 A HA 0.619 4.939 4.320 -0.001 0.000 0.242 278 A C -0.071 177.521 177.584 0.013 0.000 1.075 278 A CA -0.309 51.737 52.037 0.015 0.000 0.777 278 A CB -0.079 18.931 19.000 0.018 0.000 1.013 278 A HN 0.585 nan 8.150 nan 0.000 0.493 279 L N 1.924 123.155 121.223 0.013 0.000 2.333 279 L HA 0.499 4.838 4.340 -0.001 0.000 0.269 279 L C 0.529 177.408 176.870 0.014 0.000 1.010 279 L CA -0.842 54.004 54.840 0.011 0.000 0.818 279 L CB 1.592 43.656 42.059 0.008 0.000 1.306 279 L HN 0.765 nan 8.230 nan 0.000 0.430 280 R N 0.794 121.303 120.500 0.014 0.000 2.641 280 R HA 0.094 4.433 4.340 -0.001 0.000 0.269 280 R C -0.212 176.096 176.300 0.015 0.000 1.074 280 R CA -0.661 55.450 56.100 0.019 0.000 1.133 280 R CB 0.463 30.776 30.300 0.021 0.000 1.029 280 R HN 0.443 nan 8.270 nan 0.000 0.488 281 Q N 3.800 123.611 119.800 0.019 0.000 2.275 281 Q HA 0.005 4.345 4.340 -0.001 0.000 0.293 281 Q C -1.997 174.003 176.000 0.001 0.000 1.129 281 Q CA -0.445 55.364 55.803 0.011 0.000 0.971 281 Q CB 0.246 28.995 28.738 0.017 0.000 1.098 281 Q HN 0.239 nan 8.270 nan 0.000 0.386 282 P HA 0.256 nan 4.420 nan 0.000 0.275 282 P C -1.270 176.006 177.300 -0.041 0.000 1.228 282 P CA -0.352 62.731 63.100 -0.029 0.000 0.786 282 P CB 0.980 32.661 31.700 -0.031 0.000 0.927 283 K N 1.399 121.755 120.400 -0.074 0.000 2.525 283 K HA 0.200 4.520 4.320 -0.001 0.000 0.254 283 K C -0.549 175.945 176.600 -0.177 0.000 0.934 283 K CA -0.652 55.584 56.287 -0.086 0.000 0.802 283 K CB 1.676 34.149 32.500 -0.046 0.000 1.295 283 K HN 0.347 nan 8.250 nan 0.000 0.433 284 Q N 2.090 121.800 119.800 -0.150 0.000 2.340 284 Q HA 0.116 4.455 4.340 -0.001 0.000 0.249 284 Q C -0.665 175.221 176.000 -0.191 0.000 0.957 284 Q CA 0.103 55.787 55.803 -0.198 0.000 0.882 284 Q CB 0.673 29.350 28.738 -0.100 0.000 1.235 284 Q HN 0.580 nan 8.270 nan 0.000 0.439 285 H N 1.584 120.649 119.070 -0.009 0.000 2.767 285 H HA 0.033 4.588 4.556 -0.001 0.000 0.316 285 H C 0.817 176.101 175.328 -0.073 0.000 1.059 285 H CA -0.217 55.827 56.048 -0.007 0.000 1.461 285 H CB 0.936 30.705 29.762 0.012 0.000 1.475 285 H HN 0.355 nan 8.280 nan 0.000 0.531 286 Q N 2.784 122.566 119.800 -0.030 0.000 2.376 286 Q HA -0.033 4.306 4.340 -0.001 0.000 0.206 286 Q C 0.506 176.171 176.000 -0.559 0.000 0.921 286 Q CA 1.053 56.638 55.803 -0.363 0.000 0.911 286 Q CB 0.527 28.898 28.738 -0.612 0.000 1.032 286 Q HN 0.765 nan 8.270 nan 0.000 0.510 287 Y N -0.556 119.783 120.300 0.065 0.000 2.701 287 Y HA 0.402 4.952 4.550 0.001 0.000 0.275 287 Y C 0.848 176.751 175.900 0.005 0.000 1.133 287 Y CA -0.226 57.892 58.100 0.029 0.000 1.241 287 Y CB 0.070 38.543 38.460 0.021 0.000 1.389 287 Y HN -0.140 nan 8.280 nan 0.000 0.486 288 A N 1.604 124.496 122.820 0.120 0.000 2.450 288 A HA 0.458 4.777 4.320 -0.001 0.000 0.255 288 A C -0.223 177.338 177.584 -0.039 0.000 1.096 288 A CA -0.031 51.989 52.037 -0.027 0.000 0.778 288 A CB 0.075 18.939 19.000 -0.226 0.000 1.031 288 A HN 0.418 nan 8.150 nan 0.000 0.494 289 Q N 1.294 121.076 119.800 -0.030 0.000 2.433 289 Q HA 0.508 4.847 4.340 -0.001 0.000 0.279 289 Q C -2.386 173.599 176.000 -0.025 0.000 1.105 289 Q CA -1.832 53.963 55.803 -0.013 0.000 0.815 289 Q CB 1.568 30.308 28.738 0.004 0.000 1.403 289 Q HN 0.725 nan 8.270 nan 0.000 0.435 290 P HA 0.096 nan 4.420 nan 0.000 0.269 290 P C -0.453 176.842 177.300 -0.007 0.000 1.209 290 P CA -0.179 62.915 63.100 -0.010 0.000 0.776 290 P CB 0.564 32.265 31.700 0.002 0.000 0.876 291 V N 0.000 119.909 119.914 -0.008 0.000 2.409 291 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 291 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 291 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 291 V HN 0.000 nan 8.190 nan 0.000 0.556