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 2gaw_1_B DATA FIRST_RESID 152 DATA SEQUENCE TIGMIALDAQ GNLSGACTTS GMAYKMHGRV GDSPIIGAGL FVDNEIGAAT DATA SEQUENCE ATGHGEEVIR TVGTHLVVEL MNQGRTPQQA CKEAVERIVK IVNRRGKNLK DATA SEQUENCE DIQVGFIALN KKGEYGAYCI QDGFNFAVHD QKGNRLETP 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 152 T HA 0.000 nan 4.350 nan 0.000 0.228 152 T C 0.000 174.727 174.700 0.046 0.000 1.109 152 T CA 0.000 62.113 62.100 0.022 0.000 1.349 152 T CB 0.000 68.878 68.868 0.017 0.000 0.612 153 I N 1.610 122.208 120.570 0.047 0.000 2.498 153 I HA 0.753 4.925 4.170 0.004 0.000 0.290 153 I C -0.082 176.075 176.117 0.066 0.000 1.032 153 I CA -0.385 60.953 61.300 0.064 0.000 1.073 153 I CB 1.236 39.265 38.000 0.048 0.000 1.251 153 I HN 0.824 nan 8.210 nan 0.000 0.426 154 G N 7.320 116.173 108.800 0.090 0.000 2.452 154 G HA2 0.664 4.627 3.960 0.004 0.000 0.324 154 G HA3 0.664 4.627 3.960 0.004 0.000 0.324 154 G C -1.399 173.555 174.900 0.091 0.000 1.214 154 G CA -0.640 44.512 45.100 0.087 0.000 0.947 154 G HN 0.601 nan 8.290 nan 0.000 0.478 155 M N 2.630 122.273 119.600 0.072 0.000 2.324 155 M HA 0.610 5.093 4.480 0.004 0.000 0.288 155 M C -1.386 174.945 176.300 0.052 0.000 1.097 155 M CA -0.910 54.429 55.300 0.064 0.000 0.928 155 M CB 2.076 34.704 32.600 0.047 0.000 1.648 155 M HN 0.589 nan 8.290 nan 0.000 0.460 156 I N 1.455 122.056 120.570 0.053 0.000 2.785 156 I HA 1.057 5.230 4.170 0.004 0.000 0.302 156 I C -1.160 174.973 176.117 0.026 0.000 1.069 156 I CA -0.765 60.557 61.300 0.037 0.000 1.045 156 I CB 2.170 40.198 38.000 0.046 0.000 1.236 156 I HN 0.755 nan 8.210 nan 0.000 0.429 157 A N 4.231 127.058 122.820 0.012 0.000 2.594 157 A HA 0.797 5.120 4.320 0.004 0.000 0.295 157 A C -2.002 175.581 177.584 -0.001 0.000 1.071 157 A CA -0.558 51.481 52.037 0.004 0.000 0.685 157 A CB 1.969 20.965 19.000 -0.007 0.000 1.285 157 A HN 0.772 nan 8.150 nan 0.000 0.405 158 L N 2.020 123.243 121.223 0.000 0.000 2.325 158 L HA 0.649 4.991 4.340 0.004 0.000 0.281 158 L C -0.407 176.458 176.870 -0.008 0.000 1.004 158 L CA -0.278 54.562 54.840 0.000 0.000 0.823 158 L CB 1.257 43.324 42.059 0.014 0.000 1.236 158 L HN 0.876 nan 8.230 nan 0.000 0.415 159 D N 3.593 123.986 120.400 -0.012 0.000 2.511 159 D HA 0.380 5.023 4.640 0.004 0.000 0.276 159 D C 0.914 177.207 176.300 -0.012 0.000 1.220 159 D CA 0.036 54.026 54.000 -0.016 0.000 1.077 159 D CB 0.650 41.439 40.800 -0.018 0.000 1.126 159 D HN 0.506 nan 8.370 nan 0.000 0.583 160 A N -1.169 121.643 122.820 -0.013 0.000 2.168 160 A HA -0.132 4.190 4.320 0.004 0.000 0.215 160 A C 1.850 179.430 177.584 -0.006 0.000 1.152 160 A CA 1.022 53.053 52.037 -0.009 0.000 0.716 160 A CB -0.744 18.250 19.000 -0.011 0.000 0.794 160 A HN 0.566 nan 8.150 nan 0.000 0.465 161 Q N -1.582 118.213 119.800 -0.007 0.000 2.398 161 Q HA 0.268 4.610 4.340 0.004 0.000 0.204 161 Q C 1.044 177.041 176.000 -0.005 0.000 0.932 161 Q CA 0.453 56.252 55.803 -0.006 0.000 0.916 161 Q CB 0.169 28.902 28.738 -0.008 0.000 1.024 161 Q HN 0.828 nan 8.270 nan 0.000 0.504 162 G N 1.311 110.109 108.800 -0.004 0.000 2.140 162 G HA2 -0.176 3.787 3.960 0.004 0.000 0.211 162 G HA3 -0.176 3.787 3.960 0.004 0.000 0.211 162 G C -0.569 174.327 174.900 -0.007 0.000 1.013 162 G CA -0.341 44.758 45.100 -0.002 0.000 0.705 162 G HN 0.159 nan 8.290 nan 0.000 0.508 163 N N -0.327 118.366 118.700 -0.011 0.000 2.405 163 N HA 0.746 5.489 4.740 0.004 0.000 0.299 163 N C 0.185 175.684 175.510 -0.018 0.000 1.075 163 N CA -0.415 52.625 53.050 -0.016 0.000 0.884 163 N CB 1.601 40.077 38.487 -0.018 0.000 1.194 163 N HN 0.260 nan 8.380 nan 0.000 0.491 164 L N 0.585 121.792 121.223 -0.026 0.000 2.344 164 L HA 0.647 4.989 4.340 0.004 0.000 0.272 164 L C 0.210 177.057 176.870 -0.038 0.000 1.035 164 L CA -0.276 54.546 54.840 -0.029 0.000 0.807 164 L CB 1.404 43.441 42.059 -0.037 0.000 1.237 164 L HN 0.407 nan 8.230 nan 0.000 0.442 165 S N -0.447 115.234 115.700 -0.031 0.000 2.587 165 S HA 0.828 5.301 4.470 0.004 0.000 0.269 165 S C -0.774 173.815 174.600 -0.018 0.000 1.154 165 S CA -0.522 57.659 58.200 -0.032 0.000 0.824 165 S CB 2.129 65.315 63.200 -0.024 0.000 1.118 165 S HN 0.893 nan 8.310 nan 0.000 0.462 166 G N -0.170 108.622 108.800 -0.013 0.000 2.660 166 G HA2 0.835 4.797 3.960 0.004 0.000 0.290 166 G HA3 0.835 4.797 3.960 0.004 0.000 0.290 166 G C -1.792 173.116 174.900 0.013 0.000 1.432 166 G CA -0.087 45.017 45.100 0.007 0.000 0.807 166 G HN 1.068 nan 8.290 nan 0.000 0.485 167 A N -1.210 121.625 122.820 0.026 0.000 2.549 167 A HA 0.785 5.108 4.320 0.004 0.000 0.297 167 A C -1.212 176.395 177.584 0.039 0.000 1.061 167 A CA -0.507 51.547 52.037 0.027 0.000 0.690 167 A CB 1.633 20.645 19.000 0.021 0.000 1.287 167 A HN 1.858 nan 8.150 nan 0.000 0.402 168 C N 1.209 120.532 119.300 0.038 0.000 2.608 168 C HA 0.914 5.377 4.460 0.004 0.000 0.325 168 C C -0.692 174.317 174.990 0.033 0.000 1.147 168 C CA 0.201 59.245 59.018 0.043 0.000 1.359 168 C CB 0.832 28.603 27.740 0.052 0.000 1.912 168 C HN 1.100 nan 8.230 nan 0.000 0.466 169 T N 3.000 117.572 114.554 0.030 0.000 2.956 169 T HA 0.732 5.085 4.350 0.004 0.000 0.312 169 T C -0.740 173.970 174.700 0.017 0.000 1.151 169 T CA -0.508 61.605 62.100 0.021 0.000 1.024 169 T CB 1.836 70.715 68.868 0.018 0.000 1.140 169 T HN 0.838 nan 8.240 nan 0.000 0.473 170 T N -0.230 114.330 114.554 0.010 0.000 2.802 170 T HA 0.542 4.894 4.350 0.004 0.000 0.311 170 T C 0.314 175.010 174.700 -0.005 0.000 1.405 170 T CA -0.043 62.057 62.100 0.001 0.000 1.016 170 T CB 1.356 70.224 68.868 -0.000 0.000 1.352 170 T HN 0.669 nan 8.240 nan 0.000 0.498 171 S N 0.664 116.354 115.700 -0.016 0.000 2.540 171 S HA 0.572 5.044 4.470 0.004 0.000 0.218 171 S C 1.290 175.869 174.600 -0.034 0.000 0.977 171 S CA 0.555 58.740 58.200 -0.024 0.000 0.918 171 S CB -0.292 62.889 63.200 -0.033 0.000 0.806 171 S HN 1.881 nan 8.310 nan 0.000 0.496 172 G N 2.099 110.879 108.800 -0.033 0.000 2.693 172 G HA2 -0.253 3.710 3.960 0.004 0.000 0.226 172 G HA3 -0.253 3.710 3.960 0.004 0.000 0.226 172 G C -0.299 174.564 174.900 -0.061 0.000 1.354 172 G CA -0.279 44.800 45.100 -0.036 0.000 0.873 172 G HN 0.615 nan 8.290 nan 0.000 0.562 173 M N 1.213 120.782 119.600 -0.051 0.000 2.246 173 M HA 0.502 4.985 4.480 0.004 0.000 0.350 173 M C 1.106 177.332 176.300 -0.123 0.000 1.406 173 M CA 0.187 55.450 55.300 -0.063 0.000 1.089 173 M CB 0.134 32.723 32.600 -0.018 0.000 1.782 173 M HN 1.706 nan 8.290 nan 0.000 0.457 174 A N 5.337 128.030 122.820 -0.212 0.000 2.520 174 A HA 0.160 4.482 4.320 0.004 0.000 0.245 174 A C -0.284 177.040 177.584 -0.434 0.000 1.072 174 A CA -0.053 51.669 52.037 -0.524 0.000 0.761 174 A CB -0.464 18.148 19.000 -0.647 0.000 1.004 174 A HN 1.020 nan 8.150 nan 0.000 0.499 175 Y N -0.777 119.536 120.300 0.022 0.000 4.177 175 Y HA -0.276 4.277 4.550 0.004 0.000 0.227 175 Y C 1.029 176.946 175.900 0.029 0.000 1.154 175 Y CA 0.863 58.977 58.100 0.024 0.000 1.887 175 Y CB -2.661 35.810 38.460 0.018 0.000 1.594 175 Y HN 0.900 nan 8.280 nan 0.000 0.668 176 K N -0.191 120.248 120.400 0.066 0.000 2.286 176 K HA 0.306 4.629 4.320 0.004 0.000 0.256 176 K C 0.569 177.220 176.600 0.084 0.000 0.999 176 K CA -0.538 55.786 56.287 0.062 0.000 0.908 176 K CB 0.709 33.223 32.500 0.024 0.000 0.981 176 K HN 0.296 nan 8.250 nan 0.000 0.500 177 M N 1.965 121.608 119.600 0.072 0.000 2.252 177 M HA -0.057 4.426 4.480 0.004 0.000 0.333 177 M C 0.197 176.559 176.300 0.102 0.000 1.111 177 M CA 0.153 55.502 55.300 0.082 0.000 1.140 177 M CB 0.178 32.811 32.600 0.054 0.000 1.538 177 M HN 0.645 nan 8.290 nan 0.000 0.448 178 H N 1.932 121.018 119.070 0.025 0.000 2.964 178 H HA 0.244 4.803 4.556 0.004 0.000 0.328 178 H C 0.896 176.233 175.328 0.015 0.000 1.030 178 H CA 1.246 57.306 56.048 0.020 0.000 1.445 178 H CB 0.232 30.006 29.762 0.020 0.000 1.449 178 H HN 0.774 nan 8.280 nan 0.000 0.581 179 G N 4.322 112.893 108.800 -0.382 0.000 2.136 179 G HA2 -0.254 3.709 3.960 0.004 0.000 0.242 179 G HA3 -0.254 3.709 3.960 0.004 0.000 0.242 179 G C 0.406 175.230 174.900 -0.128 0.000 0.989 179 G CA 0.119 45.023 45.100 -0.327 0.000 0.682 179 G HN 0.809 nan 8.290 nan 0.000 0.522 180 R N 0.328 120.790 120.500 -0.062 0.000 2.441 180 R HA 0.608 4.951 4.340 0.004 0.000 0.284 180 R C -0.592 175.693 176.300 -0.025 0.000 1.070 180 R CA -0.100 55.983 56.100 -0.027 0.000 1.047 180 R CB 1.233 31.533 30.300 -0.000 0.000 1.016 180 R HN 0.256 nan 8.270 nan 0.000 0.477 181 V N 3.260 123.164 119.914 -0.018 0.000 2.735 181 V HA 0.575 4.698 4.120 0.004 0.000 0.310 181 V C 0.717 176.810 176.094 -0.002 0.000 1.061 181 V CA -0.575 61.718 62.300 -0.012 0.000 0.913 181 V CB 1.917 33.731 31.823 -0.015 0.000 1.005 181 V HN 0.971 nan 8.190 nan 0.000 0.428 182 G N 1.391 110.193 108.800 0.002 0.000 2.828 182 G HA2 0.348 4.310 3.960 0.004 0.000 0.244 182 G HA3 0.348 4.310 3.960 0.004 0.000 0.244 182 G C 0.588 175.497 174.900 0.015 0.000 1.365 182 G CA 0.354 45.459 45.100 0.009 0.000 1.041 182 G HN 0.706 nan 8.290 nan 0.000 0.560 183 D N -0.656 119.757 120.400 0.021 0.000 2.264 183 D HA -0.106 4.537 4.640 0.004 0.000 0.208 183 D C 2.036 178.359 176.300 0.038 0.000 0.966 183 D CA 1.265 55.284 54.000 0.033 0.000 0.864 183 D CB -0.398 40.427 40.800 0.042 0.000 0.933 183 D HN 0.192 nan 8.370 nan 0.000 0.499 184 S N 1.325 117.042 115.700 0.029 0.000 2.419 184 S HA -0.068 4.404 4.470 0.004 0.000 0.235 184 S C -0.759 173.862 174.600 0.035 0.000 1.019 184 S CA 1.229 59.449 58.200 0.033 0.000 0.982 184 S CB -0.807 62.407 63.200 0.023 0.000 0.789 184 S HN 0.493 nan 8.310 nan 0.000 0.490 185 P HA 0.364 nan 4.420 nan 0.000 0.274 185 P C -0.127 177.193 177.300 0.033 0.000 1.352 185 P CA 0.111 63.227 63.100 0.028 0.000 0.947 185 P CB 0.101 31.811 31.700 0.018 0.000 1.437 186 I N 1.081 121.674 120.570 0.038 0.000 2.315 186 I HA 0.118 4.291 4.170 0.004 0.000 0.291 186 I C 1.813 177.968 176.117 0.063 0.000 1.006 186 I CA -0.883 60.439 61.300 0.037 0.000 1.265 186 I CB 1.431 39.446 38.000 0.026 0.000 1.387 186 I HN -0.239 nan 8.210 nan 0.000 0.475 187 I N 5.026 125.639 120.570 0.072 0.000 2.133 187 I HA -0.133 4.039 4.170 0.004 0.000 0.238 187 I C 2.452 178.654 176.117 0.143 0.000 1.074 187 I CA 1.655 63.038 61.300 0.138 0.000 1.342 187 I CB -1.184 36.906 38.000 0.150 0.000 1.053 187 I HN 0.745 nan 8.210 nan 0.000 0.404 188 G N -0.365 108.440 108.800 0.008 0.000 2.586 188 G HA2 0.035 3.998 3.960 0.004 0.000 0.215 188 G HA3 0.035 3.998 3.960 0.004 0.000 0.215 188 G C 1.516 176.423 174.900 0.012 0.000 1.128 188 G CA 0.949 45.993 45.100 -0.093 0.000 0.774 188 G HN 0.523 nan 8.290 nan 0.000 0.543 189 A N 0.172 123.027 122.820 0.058 0.000 2.050 189 A HA 0.518 4.841 4.320 0.004 0.000 0.214 189 A C 2.501 180.164 177.584 0.132 0.000 1.577 189 A CA 1.306 53.395 52.037 0.086 0.000 0.752 189 A CB -0.665 18.371 19.000 0.059 0.000 1.220 189 A HN 0.320 nan 8.150 nan 0.000 0.543 190 G N -1.131 107.736 108.800 0.111 0.000 2.430 190 G HA2 0.346 4.309 3.960 0.004 0.000 0.216 190 G HA3 0.346 4.309 3.960 0.004 0.000 0.216 190 G C 0.223 175.206 174.900 0.139 0.000 1.146 190 G CA 1.255 46.424 45.100 0.114 0.000 0.793 190 G HN 0.611 nan 8.290 nan 0.000 0.537 191 L N -1.158 120.155 121.223 0.151 0.000 2.493 191 L HA 0.776 5.119 4.340 0.004 0.000 0.265 191 L C -2.206 174.813 176.870 0.248 0.000 0.954 191 L CA -1.059 53.877 54.840 0.160 0.000 0.844 191 L CB 2.286 44.408 42.059 0.106 0.000 1.302 191 L HN -0.018 nan 8.230 nan 0.000 0.405 192 F N 4.821 124.801 119.950 0.051 0.000 2.591 192 F HA 0.833 5.362 4.527 0.004 0.000 0.309 192 F C -1.525 174.295 175.800 0.033 0.000 1.098 192 F CA -0.650 57.382 58.000 0.054 0.000 0.937 192 F CB 2.181 41.231 39.000 0.083 0.000 1.250 192 F HN 0.214 nan 8.300 nan 0.000 0.447 193 V N 4.692 124.171 119.914 -0.725 0.000 2.577 193 V HA 0.387 4.510 4.120 0.004 0.000 0.303 193 V C -1.504 174.194 176.094 -0.660 0.000 1.042 193 V CA -0.711 61.304 62.300 -0.476 0.000 0.872 193 V CB 1.777 33.447 31.823 -0.254 0.000 0.998 193 V HN 0.676 nan 8.190 nan 0.000 0.423 194 D N 3.418 123.588 120.400 -0.382 0.000 2.549 194 D HA 0.236 4.878 4.640 0.004 0.000 0.251 194 D C 0.501 176.728 176.300 -0.122 0.000 1.153 194 D CA -0.439 53.416 54.000 -0.242 0.000 0.861 194 D CB 1.777 42.517 40.800 -0.099 0.000 1.207 194 D HN 0.443 nan 8.370 nan 0.000 0.543 195 N N 2.448 121.090 118.700 -0.098 0.000 2.609 195 N HA -0.091 4.652 4.740 0.004 0.000 0.190 195 N C 0.797 176.286 175.510 -0.035 0.000 1.157 195 N CA 0.839 53.854 53.050 -0.059 0.000 0.918 195 N CB 0.291 38.748 38.487 -0.050 0.000 0.978 195 N HN 0.521 nan 8.380 nan 0.000 0.448 196 E N -1.400 118.782 120.200 -0.030 0.000 2.452 196 E HA 0.149 4.502 4.350 0.004 0.000 0.197 196 E C 0.879 177.473 176.600 -0.011 0.000 1.022 196 E CA 0.303 56.694 56.400 -0.015 0.000 0.890 196 E CB 0.732 30.428 29.700 -0.007 0.000 0.918 196 E HN 0.420 nan 8.360 nan 0.000 0.496 197 I N -1.090 119.471 120.570 -0.015 0.000 3.669 197 I HA 0.292 4.464 4.170 0.004 0.000 0.255 197 I C 0.967 177.078 176.117 -0.009 0.000 1.144 197 I CA 0.217 61.512 61.300 -0.008 0.000 1.447 197 I CB 1.271 39.270 38.000 -0.001 0.000 1.622 197 I HN 0.057 nan 8.210 nan 0.000 0.435 198 G N 0.383 109.173 108.800 -0.018 0.000 2.317 198 G HA2 0.645 4.608 3.960 0.004 0.000 0.293 198 G HA3 0.645 4.608 3.960 0.004 0.000 0.293 198 G C -2.141 172.745 174.900 -0.024 0.000 1.287 198 G CA 0.057 45.151 45.100 -0.010 0.000 0.850 198 G HN 0.410 nan 8.290 nan 0.000 0.515 199 A N -1.380 121.439 122.820 -0.002 0.000 2.515 199 A HA 1.136 5.459 4.320 0.004 0.000 0.296 199 A C -0.257 177.353 177.584 0.043 0.000 1.094 199 A CA 0.291 52.329 52.037 0.001 0.000 0.718 199 A CB 1.591 20.584 19.000 -0.012 0.000 1.307 199 A HN 2.596 nan 8.150 nan 0.000 0.408 200 A N 0.240 123.103 122.820 0.072 0.000 2.574 200 A HA 0.873 5.196 4.320 0.004 0.000 0.297 200 A C -0.522 177.144 177.584 0.136 0.000 1.062 200 A CA -0.101 51.993 52.037 0.095 0.000 0.686 200 A CB 1.263 20.297 19.000 0.056 0.000 1.285 200 A HN 1.520 nan 8.150 nan 0.000 0.403 201 T N 0.168 114.820 114.554 0.163 0.000 2.907 201 T HA 0.821 5.173 4.350 0.004 0.000 0.292 201 T C -0.001 174.831 174.700 0.219 0.000 1.043 201 T CA -0.030 62.172 62.100 0.170 0.000 1.003 201 T CB 1.797 70.741 68.868 0.126 0.000 1.084 201 T HN 1.720 nan 8.240 nan 0.000 0.483 202 A N 1.143 124.072 122.820 0.182 0.000 2.294 202 A HA 0.890 5.213 4.320 0.004 0.000 0.330 202 A C 0.143 177.646 177.584 -0.136 0.000 1.133 202 A CA -0.711 51.352 52.037 0.044 0.000 0.836 202 A CB 1.439 20.508 19.000 0.116 0.000 1.190 202 A HN 0.883 nan 8.150 nan 0.000 0.492 203 T N -1.007 113.322 114.554 -0.376 0.000 2.896 203 T HA 0.741 5.093 4.350 0.004 0.000 0.297 203 T C 0.022 174.488 174.700 -0.390 0.000 1.108 203 T CA 0.863 62.736 62.100 -0.378 0.000 1.004 203 T CB 1.283 69.722 68.868 -0.715 0.000 1.159 203 T HN 2.611 nan 8.240 nan 0.000 0.499 204 G N 1.927 110.564 108.800 -0.271 0.000 2.306 204 G HA2 0.040 4.002 3.960 0.004 0.000 0.262 204 G HA3 0.040 4.002 3.960 0.004 0.000 0.262 204 G C -1.515 173.285 174.900 -0.167 0.000 1.263 204 G CA -0.771 44.192 45.100 -0.229 0.000 1.088 204 G HN 1.002 nan 8.290 nan 0.000 0.489 205 H N 0.805 119.821 119.070 -0.090 0.000 2.819 205 H HA 0.435 4.993 4.556 0.004 0.000 0.303 205 H C 1.678 176.979 175.328 -0.045 0.000 1.058 205 H CA 0.995 57.011 56.048 -0.052 0.000 1.471 205 H CB 1.351 31.091 29.762 -0.038 0.000 1.480 205 H HN 0.933 nan 8.280 nan 0.000 0.517 206 G N 2.986 111.819 108.800 0.055 0.000 2.505 206 G HA2 -0.347 3.616 3.960 0.004 0.000 0.220 206 G HA3 -0.347 3.616 3.960 0.004 0.000 0.220 206 G C 1.432 176.357 174.900 0.042 0.000 1.145 206 G CA 0.829 45.948 45.100 0.032 0.000 0.761 206 G HN 0.539 nan 8.290 nan 0.000 0.571 207 E N 0.613 120.844 120.200 0.052 0.000 2.085 207 E HA -0.078 4.274 4.350 0.004 0.000 0.194 207 E C 2.584 179.202 176.600 0.029 0.000 0.994 207 E CA 1.208 57.629 56.400 0.034 0.000 0.801 207 E CB -0.112 29.605 29.700 0.028 0.000 0.743 207 E HN 0.375 nan 8.360 nan 0.000 0.453 208 E N -0.102 120.120 120.200 0.037 0.000 2.152 208 E HA -0.060 4.293 4.350 0.004 0.000 0.192 208 E C 2.204 178.831 176.600 0.046 0.000 0.983 208 E CA 0.528 56.944 56.400 0.026 0.000 0.818 208 E CB -0.231 29.478 29.700 0.014 0.000 0.758 208 E HN 0.156 nan 8.360 nan 0.000 0.467 209 V N 1.513 121.458 119.914 0.052 0.000 2.453 209 V HA -0.177 3.946 4.120 0.004 0.000 0.247 209 V C 2.373 178.515 176.094 0.080 0.000 1.048 209 V CA 1.054 63.406 62.300 0.086 0.000 1.049 209 V CB -0.413 31.451 31.823 0.068 0.000 0.672 209 V HN 0.169 nan 8.190 nan 0.000 0.457 210 I N 0.300 120.900 120.570 0.050 0.000 2.127 210 I HA -0.301 3.872 4.170 0.004 0.000 0.241 210 I C 2.774 178.906 176.117 0.024 0.000 1.075 210 I CA 2.166 63.485 61.300 0.032 0.000 1.334 210 I CB -0.529 37.483 38.000 0.020 0.000 1.040 210 I HN 0.272 nan 8.210 nan 0.000 0.405 211 R N 1.068 121.582 120.500 0.023 0.000 2.117 211 R HA -0.204 4.138 4.340 0.004 0.000 0.243 211 R C 1.975 178.287 176.300 0.021 0.000 1.143 211 R CA 2.285 58.394 56.100 0.016 0.000 0.968 211 R CB -0.404 29.904 30.300 0.013 0.000 0.863 211 R HN 0.511 nan 8.270 nan 0.000 0.444 212 T N -2.733 111.847 114.554 0.043 0.000 3.060 212 T HA 0.172 4.525 4.350 0.004 0.000 0.249 212 T C 0.731 175.452 174.700 0.036 0.000 1.079 212 T CA 0.243 62.371 62.100 0.048 0.000 1.013 212 T CB 0.330 69.251 68.868 0.088 0.000 0.975 212 T HN 0.051 nan 8.240 nan 0.000 0.518 213 V N 1.390 121.325 119.914 0.035 0.000 5.691 213 V HA -0.251 3.871 4.120 0.004 0.000 0.288 213 V C 1.929 178.026 176.094 0.006 0.000 0.615 213 V CA 0.479 62.784 62.300 0.009 0.000 0.619 213 V CB -2.707 29.090 31.823 -0.042 0.000 0.296 213 V HN 0.699 nan 8.190 nan 0.000 0.834 214 G N 0.071 108.913 108.800 0.070 0.000 2.446 214 G HA2 -0.243 3.719 3.960 0.004 0.000 0.217 214 G HA3 -0.243 3.719 3.960 0.004 0.000 0.217 214 G C 1.254 175.907 174.900 -0.411 0.000 1.168 214 G CA 1.459 46.541 45.100 -0.030 0.000 0.771 214 G HN 0.585 nan 8.290 nan 0.000 0.551 215 T N -0.607 113.859 114.554 -0.147 0.000 2.915 215 T HA -0.061 4.291 4.350 0.004 0.000 0.269 215 T C 2.032 176.694 174.700 -0.064 0.000 1.071 215 T CA 1.427 63.452 62.100 -0.125 0.000 1.132 215 T CB -0.200 68.749 68.868 0.135 0.000 0.878 215 T HN 0.504 nan 8.240 nan 0.000 0.479 216 H N 0.254 119.201 119.070 -0.206 0.000 2.395 216 H HA 0.093 4.652 4.556 0.005 0.000 0.299 216 H C 1.942 177.108 175.328 -0.269 0.000 1.070 216 H CA 1.027 56.838 56.048 -0.395 0.000 1.356 216 H CB -0.304 29.131 29.762 -0.545 0.000 1.401 216 H HN 0.197 nan 8.280 nan 0.000 0.524 217 L N -0.160 120.941 121.223 -0.204 0.000 2.046 217 L HA -0.118 4.224 4.340 0.004 0.000 0.208 217 L C 2.164 178.872 176.870 -0.269 0.000 1.077 217 L CA 1.333 56.038 54.840 -0.225 0.000 0.747 217 L CB -0.778 41.169 42.059 -0.187 0.000 0.896 217 L HN 0.205 nan 8.230 nan 0.000 0.432 218 V N -1.053 118.651 119.914 -0.349 0.000 2.255 218 V HA -0.302 3.820 4.120 0.004 0.000 0.247 218 V C 2.504 178.494 176.094 -0.175 0.000 1.051 218 V CA 1.835 63.953 62.300 -0.303 0.000 1.018 218 V CB -0.685 30.895 31.823 -0.406 0.000 0.641 218 V HN 0.357 nan 8.190 nan 0.000 0.445 219 V N -0.100 119.737 119.914 -0.127 0.000 2.407 219 V HA -0.226 3.897 4.120 0.004 0.000 0.248 219 V C 2.536 178.564 176.094 -0.110 0.000 1.055 219 V CA 2.106 64.379 62.300 -0.045 0.000 1.049 219 V CB -0.615 31.305 31.823 0.162 0.000 0.662 219 V HN 0.589 nan 8.190 nan 0.000 0.455 220 E N 0.434 120.497 120.200 -0.227 0.000 2.150 220 E HA -0.143 4.210 4.350 0.004 0.000 0.193 220 E C 1.994 178.520 176.600 -0.123 0.000 0.985 220 E CA 1.206 57.489 56.400 -0.194 0.000 0.814 220 E CB -0.334 29.211 29.700 -0.258 0.000 0.752 220 E HN 0.575 nan 8.360 nan 0.000 0.466 221 L N -0.399 120.749 121.223 -0.126 0.000 2.093 221 L HA -0.114 4.228 4.340 0.004 0.000 0.208 221 L C 2.557 179.383 176.870 -0.073 0.000 1.085 221 L CA 1.041 55.824 54.840 -0.096 0.000 0.755 221 L CB -0.379 41.616 42.059 -0.107 0.000 0.904 221 L HN 0.243 nan 8.230 nan 0.000 0.435 222 M N -0.503 119.055 119.600 -0.069 0.000 2.117 222 M HA -0.201 4.281 4.480 0.004 0.000 0.262 222 M C 2.056 178.333 176.300 -0.037 0.000 1.065 222 M CA 1.599 56.871 55.300 -0.045 0.000 1.114 222 M CB -0.592 31.989 32.600 -0.033 0.000 1.361 222 M HN 0.265 nan 8.290 nan 0.000 0.408 223 N N 0.818 119.493 118.700 -0.041 0.000 2.104 223 N HA -0.198 4.545 4.740 0.004 0.000 0.190 223 N C 1.479 176.969 175.510 -0.032 0.000 1.024 223 N CA 1.639 54.670 53.050 -0.032 0.000 0.853 223 N CB -0.142 38.324 38.487 -0.036 0.000 1.008 223 N HN 0.404 nan 8.380 nan 0.000 0.424 224 Q N -1.447 118.328 119.800 -0.041 0.000 2.437 224 Q HA 0.106 4.449 4.340 0.004 0.000 0.210 224 Q C 0.426 176.408 176.000 -0.031 0.000 0.972 224 Q CA 0.783 56.565 55.803 -0.037 0.000 0.903 224 Q CB 0.129 28.840 28.738 -0.044 0.000 0.967 224 Q HN 0.567 nan 8.270 nan 0.000 0.486 225 G N 0.692 109.473 108.800 -0.031 0.000 2.155 225 G HA2 -0.153 3.810 3.960 0.004 0.000 0.135 225 G HA3 -0.153 3.810 3.960 0.004 0.000 0.135 225 G C -0.433 174.449 174.900 -0.030 0.000 1.023 225 G CA -0.680 44.404 45.100 -0.026 0.000 0.688 225 G HN 0.038 nan 8.290 nan 0.000 0.499 226 R N 1.103 121.581 120.500 -0.037 0.000 2.486 226 R HA 0.709 5.051 4.340 0.004 0.000 0.286 226 R C 1.250 177.529 176.300 -0.034 0.000 0.999 226 R CA 0.381 56.457 56.100 -0.040 0.000 0.993 226 R CB 0.789 31.057 30.300 -0.053 0.000 1.084 226 R HN 0.372 nan 8.270 nan 0.000 0.487 227 T N -0.387 114.148 114.554 -0.032 0.000 2.766 227 T HA 0.159 4.512 4.350 0.004 0.000 0.295 227 T C -1.666 173.019 174.700 -0.024 0.000 1.024 227 T CA -1.357 60.728 62.100 -0.025 0.000 1.018 227 T CB 0.667 69.517 68.868 -0.030 0.000 1.002 227 T HN 0.285 nan 8.240 nan 0.000 0.532 228 P HA -0.188 nan 4.420 nan 0.000 0.216 228 P C 1.808 179.108 177.300 0.000 0.000 1.157 228 P CA 1.256 64.359 63.100 0.005 0.000 0.880 228 P CB 0.022 31.746 31.700 0.039 0.000 0.791 229 Q N -0.054 119.740 119.800 -0.010 0.000 2.050 229 Q HA -0.211 4.132 4.340 0.004 0.000 0.202 229 Q C 2.232 178.213 176.000 -0.032 0.000 0.980 229 Q CA 1.898 57.702 55.803 0.002 0.000 0.840 229 Q CB -0.964 27.771 28.738 -0.006 0.000 0.898 229 Q HN 0.312 nan 8.270 nan 0.000 0.424 230 Q N -0.827 118.942 119.800 -0.052 0.000 2.124 230 Q HA -0.081 4.262 4.340 0.004 0.000 0.202 230 Q C 2.018 177.962 176.000 -0.093 0.000 0.977 230 Q CA 1.266 57.020 55.803 -0.082 0.000 0.850 230 Q CB -0.243 28.456 28.738 -0.064 0.000 0.901 230 Q HN 0.488 nan 8.270 nan 0.000 0.429 231 A N 0.352 123.129 122.820 -0.071 0.000 1.902 231 A HA -0.191 4.132 4.320 0.004 0.000 0.217 231 A C 2.318 179.846 177.584 -0.092 0.000 1.181 231 A CA 1.289 53.275 52.037 -0.086 0.000 0.623 231 A CB -0.942 18.010 19.000 -0.079 0.000 0.818 231 A HN 0.488 nan 8.150 nan 0.000 0.443 232 C N -0.812 118.466 119.300 -0.037 0.000 2.429 232 C HA -0.060 4.402 4.460 0.004 0.000 0.277 232 C C 2.707 177.728 174.990 0.051 0.000 1.262 232 C CA 1.372 60.433 59.018 0.073 0.000 1.733 232 C CB -0.979 26.860 27.740 0.165 0.000 2.010 232 C HN 0.738 nan 8.230 nan 0.000 0.483 233 K N 1.004 121.297 120.400 -0.178 0.000 2.001 233 K HA -0.200 4.123 4.320 0.004 0.000 0.208 233 K C 2.111 178.529 176.600 -0.303 0.000 1.048 233 K CA 1.675 57.605 56.287 -0.595 0.000 0.932 233 K CB -0.312 31.714 32.500 -0.790 0.000 0.715 233 K HN 0.515 nan 8.250 nan 0.000 0.437 234 E N -0.211 119.876 120.200 -0.188 0.000 2.118 234 E HA -0.216 4.136 4.350 0.004 0.000 0.195 234 E C 1.758 178.318 176.600 -0.067 0.000 0.992 234 E CA 1.068 57.398 56.400 -0.116 0.000 0.804 234 E CB -0.113 29.527 29.700 -0.101 0.000 0.741 234 E HN 0.451 nan 8.360 nan 0.000 0.458 235 A N 0.369 123.152 122.820 -0.062 0.000 1.865 235 A HA -0.174 4.148 4.320 0.004 0.000 0.217 235 A C 2.425 180.076 177.584 0.112 0.000 1.191 235 A CA 1.618 53.634 52.037 -0.036 0.000 0.623 235 A CB -0.861 18.023 19.000 -0.193 0.000 0.826 235 A HN 0.228 nan 8.150 nan 0.000 0.444 236 V N 0.208 120.247 119.914 0.209 0.000 2.343 236 V HA -0.276 3.847 4.120 0.004 0.000 0.247 236 V C 2.417 178.590 176.094 0.132 0.000 1.051 236 V CA 2.346 64.790 62.300 0.241 0.000 1.036 236 V CB -0.841 31.187 31.823 0.341 0.000 0.654 236 V HN 0.647 nan 8.190 nan 0.000 0.451 237 E N -0.448 119.788 120.200 0.060 0.000 2.153 237 E HA -0.210 4.143 4.350 0.004 0.000 0.194 237 E C 2.458 179.075 176.600 0.030 0.000 0.988 237 E CA 0.956 57.376 56.400 0.034 0.000 0.811 237 E CB -0.130 29.559 29.700 -0.018 0.000 0.746 237 E HN 0.554 nan 8.360 nan 0.000 0.466 238 R N 0.304 120.819 120.500 0.024 0.000 2.073 238 R HA -0.035 4.307 4.340 0.004 0.000 0.229 238 R C 2.406 178.727 176.300 0.034 0.000 1.120 238 R CA 0.861 56.972 56.100 0.018 0.000 0.967 238 R CB -0.209 30.093 30.300 0.004 0.000 0.862 238 R HN 0.179 nan 8.270 nan 0.000 0.436 239 I N 0.446 121.053 120.570 0.062 0.000 2.208 239 I HA -0.271 3.901 4.170 0.004 0.000 0.245 239 I C 2.231 178.376 176.117 0.048 0.000 1.097 239 I CA 1.165 62.506 61.300 0.068 0.000 1.363 239 I CB -0.261 37.810 38.000 0.118 0.000 1.051 239 I HN -0.025 nan 8.210 nan 0.000 0.413 240 V N 0.916 120.861 119.914 0.052 0.000 2.332 240 V HA -0.263 3.859 4.120 0.004 0.000 0.248 240 V C 2.468 178.577 176.094 0.026 0.000 1.055 240 V CA 1.631 63.955 62.300 0.040 0.000 1.038 240 V CB -0.679 31.176 31.823 0.052 0.000 0.651 240 V HN 0.366 nan 8.190 nan 0.000 0.450 241 K N -0.156 120.258 120.400 0.023 0.000 2.148 241 K HA 0.041 4.364 4.320 0.004 0.000 0.204 241 K C 1.929 178.535 176.600 0.010 0.000 1.050 241 K CA 1.248 57.544 56.287 0.014 0.000 0.942 241 K CB -0.479 32.027 32.500 0.010 0.000 0.724 241 K HN 0.438 nan 8.250 nan 0.000 0.446 242 I N 0.440 121.017 120.570 0.013 0.000 2.233 242 I HA -0.212 3.961 4.170 0.004 0.000 0.243 242 I C 2.140 178.260 176.117 0.004 0.000 1.093 242 I CA 0.656 61.961 61.300 0.008 0.000 1.380 242 I CB -0.263 37.745 38.000 0.012 0.000 1.067 242 I HN -0.194 nan 8.210 nan 0.000 0.413 243 V N 1.448 121.365 119.914 0.005 0.000 2.392 243 V HA -0.319 3.804 4.120 0.004 0.000 0.249 243 V C 2.229 178.321 176.094 -0.004 0.000 1.059 243 V CA 2.408 64.705 62.300 -0.004 0.000 1.051 243 V CB -1.007 30.812 31.823 -0.006 0.000 0.658 243 V HN 0.519 nan 8.190 nan 0.000 0.455 244 N N 0.445 119.146 118.700 0.001 0.000 2.106 244 N HA -0.171 4.572 4.740 0.004 0.000 0.188 244 N C 1.951 177.460 175.510 -0.001 0.000 1.029 244 N CA 1.531 54.581 53.050 0.001 0.000 0.848 244 N CB -0.227 38.263 38.487 0.005 0.000 1.007 244 N HN 0.359 nan 8.380 nan 0.000 0.423 245 R N -0.237 120.263 120.500 -0.000 0.000 2.127 245 R HA 0.037 4.379 4.340 0.004 0.000 0.238 245 R C 1.609 177.907 176.300 -0.003 0.000 1.134 245 R CA 1.282 57.381 56.100 -0.001 0.000 0.975 245 R CB -0.091 30.208 30.300 -0.001 0.000 0.865 245 R HN 0.294 nan 8.270 nan 0.000 0.447 246 R N -0.220 120.276 120.500 -0.005 0.000 2.319 246 R HA 0.099 4.441 4.340 0.004 0.000 0.204 246 R C 0.576 176.871 176.300 -0.009 0.000 0.954 246 R CA 0.481 56.576 56.100 -0.008 0.000 1.066 246 R CB 0.452 30.745 30.300 -0.011 0.000 0.991 246 R HN 0.290 nan 8.270 nan 0.000 0.486 247 G N 2.326 111.122 108.800 -0.007 0.000 2.338 247 G HA2 -0.272 3.691 3.960 0.004 0.000 0.296 247 G HA3 -0.272 3.691 3.960 0.004 0.000 0.296 247 G C -0.309 174.585 174.900 -0.011 0.000 1.040 247 G CA 0.299 45.395 45.100 -0.007 0.000 1.004 247 G HN 0.094 nan 8.290 nan 0.000 0.509 248 K N -0.241 120.150 120.400 -0.014 0.000 2.221 248 K HA 0.389 4.711 4.320 0.004 0.000 0.243 248 K C -0.051 176.538 176.600 -0.018 0.000 0.968 248 K CA -1.200 55.074 56.287 -0.021 0.000 0.846 248 K CB 1.170 33.651 32.500 -0.032 0.000 1.141 248 K HN 0.184 nan 8.250 nan 0.000 0.434 249 N N 2.042 120.730 118.700 -0.021 0.000 2.444 249 N HA 0.021 4.763 4.740 0.004 0.000 0.271 249 N C 0.810 176.309 175.510 -0.018 0.000 1.069 249 N CA -0.148 52.893 53.050 -0.014 0.000 0.965 249 N CB 0.876 39.356 38.487 -0.011 0.000 1.092 249 N HN 0.406 nan 8.380 nan 0.000 0.476 250 L N 4.446 125.664 121.223 -0.008 0.000 2.127 250 L HA -0.081 4.261 4.340 0.004 0.000 0.211 250 L C 1.984 178.852 176.870 -0.003 0.000 1.089 250 L CA 1.664 56.500 54.840 -0.005 0.000 0.757 250 L CB -0.388 41.675 42.059 0.007 0.000 0.899 250 L HN 0.575 nan 8.230 nan 0.000 0.434 251 K N -0.275 120.126 120.400 0.001 0.000 2.281 251 K HA -0.147 4.176 4.320 0.004 0.000 0.203 251 K C 1.400 178.007 176.600 0.012 0.000 1.046 251 K CA 1.365 57.658 56.287 0.010 0.000 0.938 251 K CB -0.186 32.320 32.500 0.011 0.000 0.737 251 K HN 0.418 nan 8.250 nan 0.000 0.458 252 D N -0.246 120.144 120.400 -0.017 0.000 2.349 252 D HA -0.001 4.642 4.640 0.004 0.000 0.215 252 D C 0.011 176.223 176.300 -0.146 0.000 1.016 252 D CA 0.391 54.363 54.000 -0.048 0.000 0.870 252 D CB 0.368 41.127 40.800 -0.067 0.000 0.917 252 D HN 0.100 nan 8.370 nan 0.000 0.524 253 I N 0.872 121.385 120.570 -0.096 0.000 2.474 253 I HA 0.347 4.519 4.170 0.004 0.000 0.294 253 I C -0.196 175.952 176.117 0.052 0.000 1.005 253 I CA -0.818 60.398 61.300 -0.139 0.000 1.113 253 I CB 1.762 39.702 38.000 -0.100 0.000 1.289 253 I HN -0.247 nan 8.210 nan 0.000 0.436 254 Q N 4.823 124.759 119.800 0.227 0.000 2.271 254 Q HA 0.721 5.064 4.340 0.004 0.000 0.268 254 Q C -2.145 173.875 176.000 0.033 0.000 1.021 254 Q CA -0.453 55.422 55.803 0.121 0.000 0.802 254 Q CB 2.183 30.973 28.738 0.086 0.000 1.282 254 Q HN 0.460 nan 8.270 nan 0.000 0.431 255 V N 2.514 122.352 119.914 -0.126 0.000 2.817 255 V HA 0.999 5.122 4.120 0.004 0.000 0.303 255 V C -0.308 175.497 176.094 -0.482 0.000 1.151 255 V CA -0.076 62.045 62.300 -0.298 0.000 0.929 255 V CB 2.182 33.886 31.823 -0.199 0.000 1.030 255 V HN 0.831 nan 8.190 nan 0.000 0.427 256 G N 2.511 110.823 108.800 -0.814 0.000 2.692 256 G HA2 0.845 4.807 3.960 0.004 0.000 0.291 256 G HA3 0.845 4.807 3.960 0.004 0.000 0.291 256 G C -2.023 172.206 174.900 -1.118 0.000 1.423 256 G CA -0.486 44.118 45.100 -0.827 0.000 0.843 256 G HN 0.364 nan 8.290 nan 0.000 0.486 257 F N -0.387 119.467 119.950 -0.161 0.000 2.613 257 F HA 0.668 5.197 4.527 0.003 0.000 0.310 257 F C 0.226 175.969 175.800 -0.095 0.000 1.085 257 F CA -1.045 56.894 58.000 -0.102 0.000 0.945 257 F CB 2.304 41.281 39.000 -0.038 0.000 1.298 257 F HN 0.567 nan 8.300 nan 0.000 0.455 258 I N 0.383 121.025 120.570 0.119 0.000 2.569 258 I HA 1.014 5.187 4.170 0.004 0.000 0.296 258 I C -1.028 175.128 176.117 0.066 0.000 1.028 258 I CA -0.851 60.434 61.300 -0.024 0.000 1.082 258 I CB 1.926 39.884 38.000 -0.070 0.000 1.264 258 I HN 0.661 nan 8.210 nan 0.000 0.429 259 A N 5.296 128.150 122.820 0.055 0.000 2.539 259 A HA 0.911 5.233 4.320 0.004 0.000 0.296 259 A C -1.754 175.892 177.584 0.104 0.000 1.073 259 A CA -0.593 51.487 52.037 0.072 0.000 0.700 259 A CB 2.104 21.131 19.000 0.045 0.000 1.296 259 A HN 0.747 nan 8.150 nan 0.000 0.405 260 L N 1.601 122.876 121.223 0.087 0.000 2.445 260 L HA 0.656 4.999 4.340 0.004 0.000 0.262 260 L C -0.784 176.124 176.870 0.064 0.000 0.974 260 L CA -0.291 54.612 54.840 0.105 0.000 0.822 260 L CB 2.228 44.342 42.059 0.093 0.000 1.339 260 L HN 1.009 nan 8.230 nan 0.000 0.409 261 N N 1.883 120.621 118.700 0.064 0.000 2.815 261 N HA 0.408 5.150 4.740 0.004 0.000 0.315 261 N C 0.152 175.682 175.510 0.033 0.000 1.320 261 N CA -0.626 52.446 53.050 0.035 0.000 0.846 261 N CB 0.565 39.067 38.487 0.026 0.000 1.344 261 N HN 0.302 nan 8.380 nan 0.000 0.593 262 K N 0.258 120.669 120.400 0.018 0.000 2.211 262 K HA -0.057 4.265 4.320 0.004 0.000 0.204 262 K C 1.072 177.686 176.600 0.023 0.000 1.047 262 K CA 1.089 57.385 56.287 0.015 0.000 0.935 262 K CB -0.248 32.256 32.500 0.006 0.000 0.728 262 K HN 0.602 nan 8.250 nan 0.000 0.452 263 K N -0.391 120.026 120.400 0.029 0.000 2.486 263 K HA -0.032 4.291 4.320 0.004 0.000 0.194 263 K C 0.606 177.238 176.600 0.054 0.000 1.033 263 K CA 0.643 56.950 56.287 0.034 0.000 1.004 263 K CB 0.173 32.690 32.500 0.028 0.000 0.798 263 K HN 0.363 nan 8.250 nan 0.000 0.495 264 G N 1.663 110.505 108.800 0.070 0.000 2.157 264 G HA2 -0.251 3.712 3.960 0.004 0.000 0.248 264 G HA3 -0.251 3.712 3.960 0.004 0.000 0.248 264 G C -0.433 174.575 174.900 0.179 0.000 0.979 264 G CA 0.018 45.182 45.100 0.107 0.000 0.650 264 G HN 0.409 nan 8.290 nan 0.000 0.529 265 E N -0.374 119.907 120.200 0.136 0.000 2.366 265 E HA 0.569 4.922 4.350 0.004 0.000 0.266 265 E C 0.120 176.842 176.600 0.204 0.000 1.051 265 E CA -0.191 56.281 56.400 0.121 0.000 0.884 265 E CB 0.540 30.259 29.700 0.032 0.000 1.006 265 E HN 0.684 nan 8.360 nan 0.000 0.417 266 Y N -1.023 119.316 120.300 0.065 0.000 2.644 266 Y HA 0.835 5.388 4.550 0.005 0.000 0.338 266 Y C -0.175 175.772 175.900 0.078 0.000 1.119 266 Y CA -1.019 57.126 58.100 0.075 0.000 1.060 266 Y CB 1.585 40.116 38.460 0.118 0.000 1.294 266 Y HN 0.562 nan 8.280 nan 0.000 0.472 267 G N -0.187 108.720 108.800 0.178 0.000 2.506 267 G HA2 0.786 4.749 3.960 0.004 0.000 0.292 267 G HA3 0.786 4.749 3.960 0.004 0.000 0.292 267 G C -2.150 172.753 174.900 0.005 0.000 1.425 267 G CA -0.442 44.700 45.100 0.070 0.000 0.788 267 G HN 1.566 nan 8.290 nan 0.000 0.490 268 A N -1.008 121.818 122.820 0.009 0.000 2.597 268 A HA 0.864 5.187 4.320 0.004 0.000 0.292 268 A C -2.081 175.623 177.584 0.199 0.000 1.057 268 A CA -0.537 51.467 52.037 -0.056 0.000 0.674 268 A CB 1.480 20.145 19.000 -0.558 0.000 1.278 268 A HN 2.061 nan 8.150 nan 0.000 0.416 269 Y N -0.995 119.328 120.300 0.038 0.000 2.620 269 Y HA 0.546 5.097 4.550 0.002 0.000 0.331 269 Y C -0.812 175.088 175.900 -0.001 0.000 1.173 269 Y CA -0.508 57.629 58.100 0.063 0.000 1.076 269 Y CB 1.648 40.156 38.460 0.078 0.000 1.336 269 Y HN 1.157 nan 8.280 nan 0.000 0.459 270 C N 4.122 123.335 119.300 -0.145 0.000 3.171 270 C HA 0.490 4.953 4.460 0.004 0.000 0.308 270 C C 1.434 176.364 174.990 -0.101 0.000 1.334 270 C CA -0.788 58.143 59.018 -0.146 0.000 1.473 270 C CB 1.404 29.040 27.740 -0.172 0.000 1.866 270 C HN 0.962 nan 8.230 nan 0.000 0.465 271 I N 0.495 121.033 120.570 -0.054 0.000 2.163 271 I HA -0.135 4.037 4.170 0.004 0.000 0.240 271 I C 1.016 177.113 176.117 -0.033 0.000 1.081 271 I CA 1.578 62.876 61.300 -0.003 0.000 1.353 271 I CB -0.199 37.803 38.000 0.002 0.000 1.054 271 I HN 0.653 nan 8.210 nan 0.000 0.407 272 Q N 0.334 120.108 119.800 -0.043 0.000 2.351 272 Q HA 0.240 4.582 4.340 0.004 0.000 0.273 272 Q C -0.868 175.117 176.000 -0.025 0.000 1.077 272 Q CA -0.882 54.906 55.803 -0.025 0.000 0.843 272 Q CB 2.137 30.876 28.738 0.002 0.000 1.367 272 Q HN 0.022 nan 8.270 nan 0.000 0.449 273 D N -0.813 119.580 120.400 -0.012 0.000 2.384 273 D HA 0.271 4.914 4.640 0.004 0.000 0.244 273 D C 0.798 177.123 176.300 0.042 0.000 1.251 273 D CA 1.560 55.564 54.000 0.007 0.000 0.961 273 D CB 0.613 41.412 40.800 -0.001 0.000 1.116 273 D HN 0.703 nan 8.370 nan 0.000 0.484 274 G N -0.061 108.773 108.800 0.057 0.000 2.176 274 G HA2 -0.226 3.737 3.960 0.004 0.000 0.232 274 G HA3 -0.226 3.737 3.960 0.004 0.000 0.232 274 G C 0.092 175.066 174.900 0.123 0.000 0.986 274 G CA 0.206 45.344 45.100 0.064 0.000 0.643 274 G HN 0.448 nan 8.290 nan 0.000 0.522 275 F N 1.812 121.761 119.950 -0.002 0.000 2.425 275 F HA 0.741 5.270 4.527 0.003 0.000 0.331 275 F C -0.034 175.810 175.800 0.072 0.000 1.085 275 F CA -1.074 56.940 58.000 0.023 0.000 1.028 275 F CB 1.115 40.120 39.000 0.009 0.000 1.177 275 F HN 0.091 nan 8.300 nan 0.000 0.487 276 N N 3.587 121.847 118.700 -0.733 0.000 2.405 276 N HA 0.639 5.382 4.740 0.004 0.000 0.285 276 N C -1.892 173.130 175.510 -0.814 0.000 1.262 276 N CA -0.720 51.997 53.050 -0.555 0.000 0.773 276 N CB 2.589 40.876 38.487 -0.332 0.000 1.490 276 N HN 0.487 nan 8.380 nan 0.000 0.486 277 F N -1.049 118.586 119.950 -0.526 0.000 2.619 277 F HA 0.814 5.343 4.527 0.003 0.000 0.308 277 F C -1.251 174.454 175.800 -0.158 0.000 1.097 277 F CA -1.240 56.559 58.000 -0.335 0.000 0.953 277 F CB 0.824 39.747 39.000 -0.128 0.000 1.287 277 F HN 0.367 nan 8.300 nan 0.000 0.446 278 A N 2.051 124.823 122.820 -0.080 0.000 2.301 278 A HA 0.785 5.108 4.320 0.004 0.000 0.312 278 A C -1.231 176.316 177.584 -0.062 0.000 1.182 278 A CA -0.783 51.166 52.037 -0.148 0.000 0.826 278 A CB 1.106 20.056 19.000 -0.082 0.000 1.134 278 A HN 0.834 nan 8.150 nan 0.000 0.501 279 V N 3.596 123.414 119.914 -0.160 0.000 2.448 279 V HA 0.394 4.517 4.120 0.004 0.000 0.295 279 V C -0.647 175.389 176.094 -0.097 0.000 1.025 279 V CA -0.484 61.714 62.300 -0.169 0.000 0.859 279 V CB 1.372 32.974 31.823 -0.367 0.000 0.988 279 V HN 0.926 nan 8.190 nan 0.000 0.431 280 H N 4.201 123.193 119.070 -0.131 0.000 2.970 280 H HA 0.559 5.118 4.556 0.005 0.000 0.315 280 H C -0.928 174.354 175.328 -0.077 0.000 0.992 280 H CA -0.951 55.044 56.048 -0.088 0.000 1.363 280 H CB 1.532 31.259 29.762 -0.058 0.000 1.532 280 H HN 0.919 nan 8.280 nan 0.000 0.514 281 D N 1.284 121.812 120.400 0.215 0.000 2.726 281 D HA 0.099 4.742 4.640 0.004 0.000 0.241 281 D C 0.897 177.301 176.300 0.172 0.000 1.150 281 D CA -0.469 53.603 54.000 0.120 0.000 1.089 281 D CB 0.669 41.505 40.800 0.060 0.000 1.260 281 D HN 0.385 nan 8.370 nan 0.000 0.637 282 Q N -1.072 118.783 119.800 0.092 0.000 2.369 282 Q HA 0.040 4.383 4.340 0.004 0.000 0.206 282 Q C 1.096 177.140 176.000 0.073 0.000 0.963 282 Q CA 0.557 56.408 55.803 0.080 0.000 0.894 282 Q CB 0.152 28.919 28.738 0.047 0.000 0.965 282 Q HN 0.260 nan 8.270 nan 0.000 0.475 283 K N 0.430 120.868 120.400 0.062 0.000 2.551 283 K HA 0.056 4.378 4.320 0.004 0.000 0.192 283 K C 0.515 177.113 176.600 -0.003 0.000 1.027 283 K CA 0.600 56.907 56.287 0.032 0.000 1.059 283 K CB 0.351 32.871 32.500 0.033 0.000 0.831 283 K HN 0.295 nan 8.250 nan 0.000 0.508 284 G N 1.594 110.397 108.800 0.006 0.000 2.685 284 G HA2 -0.230 3.732 3.960 0.004 0.000 0.387 284 G HA3 -0.230 3.732 3.960 0.004 0.000 0.387 284 G C -0.927 173.709 174.900 -0.439 0.000 1.324 284 G CA -0.843 44.151 45.100 -0.176 0.000 0.878 284 G HN 0.289 nan 8.290 nan 0.000 0.527 285 N N 0.859 119.132 118.700 -0.711 0.000 2.434 285 N HA 0.625 5.368 4.740 0.004 0.000 0.272 285 N C 0.375 175.710 175.510 -0.291 0.000 1.040 285 N CA -0.190 52.493 53.050 -0.612 0.000 0.956 285 N CB 0.394 38.510 38.487 -0.618 0.000 1.108 285 N HN 0.817 nan 8.380 nan 0.000 0.481 286 R N 1.868 122.234 120.500 -0.224 0.000 2.668 286 R HA 0.514 4.857 4.340 0.004 0.000 0.272 286 R C -1.592 174.567 176.300 -0.234 0.000 1.019 286 R CA -1.024 54.962 56.100 -0.190 0.000 0.894 286 R CB 0.901 31.111 30.300 -0.150 0.000 1.228 286 R HN 0.305 nan 8.270 nan 0.000 0.460 287 L N 1.822 122.905 121.223 -0.234 0.000 2.265 287 L HA 0.398 4.741 4.340 0.004 0.000 0.289 287 L C -0.494 176.148 176.870 -0.380 0.000 1.033 287 L CA 0.166 54.819 54.840 -0.312 0.000 0.814 287 L CB 1.136 43.059 42.059 -0.228 0.000 1.203 287 L HN 0.688 nan 8.230 nan 0.000 0.423 288 E N 2.298 122.092 120.200 -0.675 0.000 2.243 288 E HA 0.575 4.928 4.350 0.004 0.000 0.260 288 E C -0.873 175.433 176.600 -0.489 0.000 0.985 288 E CA -0.898 55.147 56.400 -0.592 0.000 0.858 288 E CB 1.589 30.899 29.700 -0.650 0.000 1.210 288 E HN 0.466 nan 8.360 nan 0.000 0.411 289 T N 2.483 116.971 114.554 -0.110 0.000 2.840 289 T HA 0.345 4.697 4.350 0.004 0.000 0.287 289 T C -2.286 172.571 174.700 0.261 0.000 0.991 289 T CA -1.322 60.820 62.100 0.070 0.000 0.964 289 T CB 1.359 70.231 68.868 0.007 0.000 0.954 289 T HN 0.260 nan 8.240 nan 0.000 0.438 290 P HA 0.000 nan 4.420 nan 0.000 0.216 290 P CA 0.000 63.262 63.100 0.270 0.000 0.800 290 P CB 0.000 31.835 31.700 0.226 0.000 0.726