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 1ayy_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 QKGNRLETPG FAL 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 0.000 174.701 174.700 0.002 0.000 1.109 152 T CA 0.000 62.082 62.100 -0.029 0.000 1.349 152 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 153 I N 2.006 122.582 120.570 0.010 0.000 2.500 153 I HA 0.727 4.922 4.170 0.042 0.000 0.286 153 I C -0.084 176.054 176.117 0.036 0.000 1.063 153 I CA 0.050 61.371 61.300 0.034 0.000 1.062 153 I CB 1.023 39.041 38.000 0.029 0.000 1.223 153 I HN 0.792 nan 8.210 nan 0.000 0.435 154 G N 7.332 116.165 108.800 0.056 0.000 2.379 154 G HA2 0.640 4.625 3.960 0.042 0.000 0.327 154 G HA3 0.640 4.625 3.960 0.042 0.000 0.327 154 G C -1.233 173.708 174.900 0.068 0.000 1.145 154 G CA -0.680 44.453 45.100 0.056 0.000 0.905 154 G HN 0.654 nan 8.290 nan 0.000 0.466 155 M N 2.990 122.621 119.600 0.052 0.000 2.386 155 M HA 0.716 5.222 4.480 0.042 0.000 0.293 155 M C -1.403 174.920 176.300 0.038 0.000 1.120 155 M CA -0.989 54.339 55.300 0.047 0.000 0.909 155 M CB 2.135 34.756 32.600 0.034 0.000 1.661 155 M HN 0.566 nan 8.290 nan 0.000 0.452 156 I N 1.525 122.117 120.570 0.036 0.000 2.769 156 I HA 1.043 5.238 4.170 0.042 0.000 0.298 156 I C -1.317 174.809 176.117 0.015 0.000 1.128 156 I CA -0.737 60.579 61.300 0.026 0.000 1.031 156 I CB 2.099 40.121 38.000 0.037 0.000 1.235 156 I HN 0.805 nan 8.210 nan 0.000 0.423 157 A N 4.364 127.186 122.820 0.005 0.000 2.609 157 A HA 0.867 5.212 4.320 0.042 0.000 0.291 157 A C -2.077 175.505 177.584 -0.004 0.000 1.096 157 A CA -0.617 51.418 52.037 -0.002 0.000 0.684 157 A CB 2.084 21.076 19.000 -0.012 0.000 1.282 157 A HN 0.835 nan 8.150 nan 0.000 0.412 158 L N 1.728 122.949 121.223 -0.003 0.000 2.404 158 L HA 0.607 4.972 4.340 0.042 0.000 0.272 158 L C -0.582 176.283 176.870 -0.008 0.000 0.980 158 L CA -0.324 54.515 54.840 -0.001 0.000 0.836 158 L CB 1.312 43.378 42.059 0.012 0.000 1.238 158 L HN 0.875 nan 8.230 nan 0.000 0.408 159 D N 3.620 124.013 120.400 -0.012 0.000 2.447 159 D HA 0.337 5.002 4.640 0.042 0.000 0.265 159 D C 1.146 177.439 176.300 -0.011 0.000 1.250 159 D CA 0.117 54.107 54.000 -0.017 0.000 1.046 159 D CB 0.645 41.434 40.800 -0.019 0.000 1.095 159 D HN 0.523 nan 8.370 nan 0.000 0.555 160 A N -1.039 121.774 122.820 -0.013 0.000 2.070 160 A HA -0.204 4.142 4.320 0.042 0.000 0.220 160 A C 2.036 179.617 177.584 -0.005 0.000 1.159 160 A CA 1.374 53.406 52.037 -0.008 0.000 0.656 160 A CB -0.828 18.167 19.000 -0.010 0.000 0.800 160 A HN 0.613 nan 8.150 nan 0.000 0.453 161 Q N -1.998 117.797 119.800 -0.007 0.000 2.311 161 Q HA 0.185 4.550 4.340 0.042 0.000 0.203 161 Q C 1.114 177.112 176.000 -0.005 0.000 0.954 161 Q CA 0.562 56.362 55.803 -0.006 0.000 0.885 161 Q CB 0.060 28.793 28.738 -0.009 0.000 0.963 161 Q HN 0.897 nan 8.270 nan 0.000 0.471 162 G N 1.113 109.910 108.800 -0.004 0.000 2.130 162 G HA2 -0.222 3.763 3.960 0.042 0.000 0.216 162 G HA3 -0.222 3.763 3.960 0.042 0.000 0.216 162 G C -0.519 174.377 174.900 -0.006 0.000 0.999 162 G CA -0.162 44.937 45.100 -0.002 0.000 0.686 162 G HN 0.325 nan 8.290 nan 0.000 0.515 163 N N -0.458 118.236 118.700 -0.010 0.000 2.443 163 N HA 0.695 5.461 4.740 0.042 0.000 0.295 163 N C -0.013 175.486 175.510 -0.019 0.000 1.076 163 N CA -0.658 52.382 53.050 -0.017 0.000 0.919 163 N CB 1.412 39.888 38.487 -0.018 0.000 1.176 163 N HN 0.172 nan 8.380 nan 0.000 0.487 164 L N 1.013 122.220 121.223 -0.026 0.000 2.344 164 L HA 0.589 4.954 4.340 0.042 0.000 0.272 164 L C -0.044 176.803 176.870 -0.038 0.000 1.035 164 L CA -0.220 54.602 54.840 -0.029 0.000 0.807 164 L CB 1.672 43.710 42.059 -0.034 0.000 1.237 164 L HN 0.485 nan 8.230 nan 0.000 0.442 165 S N -0.520 115.161 115.700 -0.031 0.000 2.552 165 S HA 0.770 5.266 4.470 0.042 0.000 0.272 165 S C -0.770 173.819 174.600 -0.018 0.000 1.150 165 S CA -0.574 57.607 58.200 -0.032 0.000 0.849 165 S CB 2.055 65.240 63.200 -0.025 0.000 1.113 165 S HN 0.844 nan 8.310 nan 0.000 0.458 166 G N 0.203 108.994 108.800 -0.015 0.000 2.642 166 G HA2 0.844 4.829 3.960 0.042 0.000 0.293 166 G HA3 0.844 4.829 3.960 0.042 0.000 0.293 166 G C -1.625 173.280 174.900 0.010 0.000 1.341 166 G CA -0.421 44.681 45.100 0.005 0.000 0.916 166 G HN 1.048 nan 8.290 nan 0.000 0.474 167 A N -0.817 122.015 122.820 0.020 0.000 2.459 167 A HA 0.646 4.992 4.320 0.042 0.000 0.296 167 A C -1.205 176.394 177.584 0.025 0.000 1.039 167 A CA -0.492 51.556 52.037 0.018 0.000 0.698 167 A CB 1.404 20.411 19.000 0.012 0.000 1.261 167 A HN 1.559 nan 8.150 nan 0.000 0.405 168 C N 1.869 121.183 119.300 0.023 0.000 2.446 168 C HA 0.891 5.376 4.460 0.042 0.000 0.329 168 C C -0.095 174.901 174.990 0.011 0.000 1.166 168 C CA 0.228 59.258 59.018 0.020 0.000 1.341 168 C CB 0.547 28.302 27.740 0.026 0.000 1.970 168 C HN 1.129 nan 8.230 nan 0.000 0.452 169 T N 3.311 117.868 114.554 0.005 0.000 2.909 169 T HA 0.818 5.193 4.350 0.042 0.000 0.299 169 T C -0.752 173.943 174.700 -0.009 0.000 1.073 169 T CA -0.048 62.051 62.100 -0.001 0.000 0.999 169 T CB 1.906 70.774 68.868 0.001 0.000 1.098 169 T HN 0.918 nan 8.240 nan 0.000 0.477 170 T N 0.497 115.041 114.554 -0.016 0.000 2.718 170 T HA 0.499 4.875 4.350 0.042 0.000 0.306 170 T C 0.116 174.799 174.700 -0.030 0.000 1.485 170 T CA 0.101 62.184 62.100 -0.027 0.000 0.997 170 T CB 0.938 69.783 68.868 -0.039 0.000 1.504 170 T HN 0.710 nan 8.240 nan 0.000 0.497 171 S N 0.341 116.016 115.700 -0.040 0.000 2.593 171 S HA 0.581 5.076 4.470 0.042 0.000 0.236 171 S C 1.193 175.761 174.600 -0.054 0.000 0.991 171 S CA 0.348 58.523 58.200 -0.041 0.000 0.963 171 S CB -0.234 62.939 63.200 -0.045 0.000 0.865 171 S HN 1.833 nan 8.310 nan 0.000 0.488 172 G N 2.497 111.261 108.800 -0.059 0.000 2.804 172 G HA2 -0.178 3.807 3.960 0.042 0.000 0.230 172 G HA3 -0.178 3.807 3.960 0.042 0.000 0.230 172 G C -0.293 174.551 174.900 -0.094 0.000 1.386 172 G CA -0.523 44.537 45.100 -0.066 0.000 0.875 172 G HN 0.286 nan 8.290 nan 0.000 0.557 173 M N 0.893 120.439 119.600 -0.091 0.000 2.238 173 M HA 0.460 4.965 4.480 0.042 0.000 0.350 173 M C 1.254 177.471 176.300 -0.139 0.000 1.321 173 M CA 0.163 55.395 55.300 -0.113 0.000 1.097 173 M CB 0.073 32.632 32.600 -0.068 0.000 1.713 173 M HN 1.439 nan 8.290 nan 0.000 0.455 174 A N 4.352 127.026 122.820 -0.242 0.000 2.540 174 A HA 0.223 4.568 4.320 0.042 0.000 0.239 174 A C -0.304 177.046 177.584 -0.390 0.000 1.061 174 A CA -0.124 51.619 52.037 -0.490 0.000 0.758 174 A CB -0.486 18.032 19.000 -0.803 0.000 0.991 174 A HN 0.835 nan 8.150 nan 0.000 0.502 175 Y N -0.736 119.569 120.300 0.008 0.000 3.389 175 Y HA -0.239 4.334 4.550 0.039 0.000 0.213 175 Y C 0.927 176.838 175.900 0.018 0.000 1.272 175 Y CA 0.876 58.984 58.100 0.013 0.000 1.444 175 Y CB -2.437 36.029 38.460 0.010 0.000 1.445 175 Y HN 0.877 nan 8.280 nan 0.000 0.583 176 K N -0.340 120.121 120.400 0.103 0.000 2.102 176 K HA 0.566 4.911 4.320 0.042 0.000 0.244 176 K C 0.327 176.981 176.600 0.091 0.000 1.021 176 K CA -0.854 55.478 56.287 0.075 0.000 0.913 176 K CB 0.919 33.438 32.500 0.030 0.000 1.062 176 K HN 0.263 nan 8.250 nan 0.000 0.485 177 M N 2.719 122.364 119.600 0.075 0.000 2.239 177 M HA -0.037 4.468 4.480 0.042 0.000 0.348 177 M C 1.584 177.954 176.300 0.117 0.000 1.239 177 M CA 0.351 55.704 55.300 0.088 0.000 1.114 177 M CB 0.239 32.877 32.600 0.064 0.000 1.641 177 M HN 0.813 nan 8.290 nan 0.000 0.453 178 H N 2.983 122.068 119.070 0.025 0.000 2.153 178 H HA -0.256 4.302 4.556 0.004 0.000 0.230 178 H C 1.210 176.546 175.328 0.014 0.000 1.121 178 H CA 1.865 57.925 56.048 0.020 0.000 1.439 178 H CB -0.007 29.764 29.762 0.016 0.000 1.749 178 H HN 0.865 nan 8.280 nan 0.000 0.752 179 G N 1.018 109.674 108.800 -0.240 0.000 3.379 179 G HA2 0.021 4.006 3.960 0.042 0.000 0.253 179 G HA3 0.021 4.006 3.960 0.042 0.000 0.253 179 G C 0.387 175.220 174.900 -0.112 0.000 1.262 179 G CA -0.441 44.486 45.100 -0.288 0.000 0.959 179 G HN 0.353 nan 8.290 nan 0.000 0.524 180 R N 0.515 120.986 120.500 -0.049 0.000 2.491 180 R HA 0.312 4.677 4.340 0.042 0.000 0.283 180 R C -1.194 175.088 176.300 -0.030 0.000 1.072 180 R CA 0.050 56.136 56.100 -0.023 0.000 1.048 180 R CB 0.797 31.098 30.300 0.002 0.000 0.983 180 R HN -0.022 nan 8.270 nan 0.000 0.450 181 V N 4.217 124.115 119.914 -0.026 0.000 2.540 181 V HA 0.437 4.582 4.120 0.042 0.000 0.302 181 V C 0.828 176.912 176.094 -0.016 0.000 1.035 181 V CA -0.478 61.808 62.300 -0.024 0.000 0.873 181 V CB 1.762 33.570 31.823 -0.025 0.000 0.992 181 V HN 1.033 nan 8.190 nan 0.000 0.428 182 G N 2.098 110.886 108.800 -0.018 0.000 2.630 182 G HA2 0.255 4.240 3.960 0.042 0.000 0.223 182 G HA3 0.255 4.240 3.960 0.042 0.000 0.223 182 G C 0.605 175.499 174.900 -0.011 0.000 1.434 182 G CA 0.499 45.588 45.100 -0.017 0.000 1.057 182 G HN 0.716 nan 8.290 nan 0.000 0.570 183 D N -1.139 119.253 120.400 -0.013 0.000 2.305 183 D HA -0.025 4.640 4.640 0.042 0.000 0.206 183 D C 2.123 178.426 176.300 0.006 0.000 0.974 183 D CA 0.852 54.852 54.000 0.000 0.000 0.871 183 D CB -0.301 40.498 40.800 -0.001 0.000 0.947 183 D HN 0.192 nan 8.370 nan 0.000 0.516 184 S N 1.500 117.195 115.700 -0.008 0.000 2.387 184 S HA -0.084 4.411 4.470 0.042 0.000 0.230 184 S C -0.753 173.854 174.600 0.011 0.000 1.035 184 S CA 1.550 59.749 58.200 -0.002 0.000 1.014 184 S CB -0.830 62.361 63.200 -0.016 0.000 0.836 184 S HN 0.458 nan 8.310 nan 0.000 0.466 185 P HA 0.246 nan 4.420 nan 0.000 0.257 185 P C -0.152 177.161 177.300 0.023 0.000 1.241 185 P CA 0.279 63.387 63.100 0.012 0.000 0.816 185 P CB 0.038 31.739 31.700 0.002 0.000 1.150 186 I N 1.787 122.373 120.570 0.027 0.000 2.342 186 I HA 0.177 4.372 4.170 0.042 0.000 0.291 186 I C 0.895 177.052 176.117 0.066 0.000 1.010 186 I CA -1.468 59.854 61.300 0.035 0.000 1.308 186 I CB 0.500 38.514 38.000 0.024 0.000 1.400 186 I HN -0.153 nan 8.210 nan 0.000 0.488 187 I N 5.415 126.034 120.570 0.082 0.000 2.496 187 I HA 0.249 4.445 4.170 0.042 0.000 0.285 187 I C 1.369 177.575 176.117 0.148 0.000 1.080 187 I CA 0.624 62.015 61.300 0.153 0.000 1.404 187 I CB 0.341 38.442 38.000 0.169 0.000 1.403 187 I HN 0.936 nan 8.210 nan 0.000 0.539 188 G N 4.738 113.668 108.800 0.216 0.000 2.234 188 G HA2 -0.237 3.749 3.960 0.042 0.000 0.235 188 G HA3 -0.237 3.749 3.960 0.042 0.000 0.235 188 G C 0.707 175.651 174.900 0.074 0.000 0.997 188 G CA 0.598 45.727 45.100 0.049 0.000 0.623 188 G HN 0.791 nan 8.290 nan 0.000 0.514 189 A N 0.070 122.947 122.820 0.096 0.000 2.182 189 A HA 0.680 5.025 4.320 0.042 0.000 0.222 189 A C 2.454 180.117 177.584 0.131 0.000 1.904 189 A CA 1.448 53.543 52.037 0.097 0.000 0.808 189 A CB -0.840 18.193 19.000 0.055 0.000 1.404 189 A HN 1.432 nan 8.150 nan 0.000 0.587 190 G N -1.305 107.551 108.800 0.094 0.000 2.712 190 G HA2 0.388 4.373 3.960 0.042 0.000 0.212 190 G HA3 0.388 4.373 3.960 0.042 0.000 0.212 190 G C 0.066 175.034 174.900 0.113 0.000 1.142 190 G CA 1.215 46.360 45.100 0.076 0.000 0.789 190 G HN 0.739 nan 8.290 nan 0.000 0.535 191 L N -1.748 119.568 121.223 0.154 0.000 2.643 191 L HA 0.767 5.132 4.340 0.042 0.000 0.256 191 L C -2.415 174.626 176.870 0.284 0.000 0.931 191 L CA -1.023 53.923 54.840 0.177 0.000 0.895 191 L CB 2.076 44.200 42.059 0.110 0.000 1.430 191 L HN -0.037 nan 8.230 nan 0.000 0.419 192 F N 4.198 124.191 119.950 0.072 0.000 2.635 192 F HA 0.774 5.325 4.527 0.040 0.000 0.314 192 F C -1.790 174.039 175.800 0.048 0.000 1.119 192 F CA -0.490 57.553 58.000 0.072 0.000 1.000 192 F CB 1.872 40.934 39.000 0.104 0.000 1.278 192 F HN 0.300 nan 8.300 nan 0.000 0.446 193 V N 4.567 124.071 119.914 -0.683 0.000 2.709 193 V HA 0.504 4.649 4.120 0.042 0.000 0.308 193 V C -1.528 174.188 176.094 -0.629 0.000 1.062 193 V CA -0.690 61.336 62.300 -0.458 0.000 0.901 193 V CB 2.002 33.683 31.823 -0.236 0.000 1.003 193 V HN 0.669 nan 8.190 nan 0.000 0.425 194 D N 3.022 123.223 120.400 -0.331 0.000 2.386 194 D HA 0.223 4.888 4.640 0.042 0.000 0.247 194 D C 0.581 176.824 176.300 -0.095 0.000 1.336 194 D CA -0.374 53.503 54.000 -0.206 0.000 0.976 194 D CB 1.430 42.178 40.800 -0.085 0.000 1.257 194 D HN 0.440 nan 8.370 nan 0.000 0.570 195 N N 1.972 120.622 118.700 -0.083 0.000 2.334 195 N HA -0.200 4.565 4.740 0.042 0.000 0.187 195 N C 1.243 176.737 175.510 -0.026 0.000 1.016 195 N CA 0.954 53.976 53.050 -0.048 0.000 0.879 195 N CB 0.178 38.640 38.487 -0.042 0.000 0.965 195 N HN 0.603 nan 8.380 nan 0.000 0.438 196 E N -1.147 119.040 120.200 -0.021 0.000 2.371 196 E HA -0.003 4.373 4.350 0.042 0.000 0.194 196 E C 1.077 177.675 176.600 -0.002 0.000 1.012 196 E CA 0.572 56.968 56.400 -0.007 0.000 0.860 196 E CB 0.267 29.967 29.700 0.001 0.000 0.811 196 E HN 0.419 nan 8.360 nan 0.000 0.502 197 I N -1.510 119.058 120.570 -0.003 0.000 3.746 197 I HA 0.368 4.563 4.170 0.042 0.000 0.262 197 I C 1.042 177.161 176.117 0.003 0.000 1.153 197 I CA 0.264 61.565 61.300 0.003 0.000 1.395 197 I CB 1.311 39.319 38.000 0.013 0.000 1.589 197 I HN 0.090 nan 8.210 nan 0.000 0.441 198 G N 0.405 109.205 108.800 -0.001 0.000 2.323 198 G HA2 0.673 4.658 3.960 0.042 0.000 0.291 198 G HA3 0.673 4.658 3.960 0.042 0.000 0.291 198 G C -2.142 172.757 174.900 -0.002 0.000 1.278 198 G CA 0.036 45.138 45.100 0.004 0.000 0.860 198 G HN 0.408 nan 8.290 nan 0.000 0.504 199 A N -1.402 121.429 122.820 0.017 0.000 2.515 199 A HA 1.131 5.476 4.320 0.042 0.000 0.296 199 A C -0.253 177.371 177.584 0.067 0.000 1.094 199 A CA 0.305 52.357 52.037 0.026 0.000 0.718 199 A CB 1.578 20.579 19.000 0.002 0.000 1.307 199 A HN 2.580 nan 8.150 nan 0.000 0.408 200 A N -0.105 122.779 122.820 0.107 0.000 2.594 200 A HA 0.889 5.234 4.320 0.042 0.000 0.295 200 A C -0.621 177.067 177.584 0.174 0.000 1.071 200 A CA 0.013 52.133 52.037 0.139 0.000 0.685 200 A CB 1.562 20.644 19.000 0.137 0.000 1.285 200 A HN 1.680 nan 8.150 nan 0.000 0.405 201 T N -0.473 114.194 114.554 0.189 0.000 2.894 201 T HA 0.768 5.143 4.350 0.042 0.000 0.309 201 T C -0.660 174.131 174.700 0.152 0.000 1.208 201 T CA 0.453 62.649 62.100 0.160 0.000 1.016 201 T CB 1.464 70.393 68.868 0.103 0.000 1.192 201 T HN 2.099 nan 8.240 nan 0.000 0.491 202 A N 1.754 124.598 122.820 0.039 0.000 2.437 202 A HA 0.969 5.314 4.320 0.042 0.000 0.292 202 A C -0.201 177.245 177.584 -0.229 0.000 1.173 202 A CA -0.644 51.260 52.037 -0.222 0.000 0.785 202 A CB 1.972 20.668 19.000 -0.507 0.000 1.351 202 A HN 0.877 nan 8.150 nan 0.000 0.431 203 T N -2.144 112.177 114.554 -0.389 0.000 2.787 203 T HA 0.706 5.081 4.350 0.042 0.000 0.297 203 T C 0.123 174.599 174.700 -0.372 0.000 1.221 203 T CA 1.149 63.061 62.100 -0.313 0.000 1.006 203 T CB 1.055 69.757 68.868 -0.277 0.000 1.328 203 T HN 2.784 nan 8.240 nan 0.000 0.509 204 G N 1.154 109.780 108.800 -0.291 0.000 2.482 204 G HA2 -0.084 3.901 3.960 0.042 0.000 0.214 204 G HA3 -0.084 3.901 3.960 0.042 0.000 0.214 204 G C -0.707 174.038 174.900 -0.258 0.000 1.271 204 G CA -0.360 44.565 45.100 -0.292 0.000 0.944 204 G HN 1.042 nan 8.290 nan 0.000 0.568 205 H N 2.152 121.144 119.070 -0.131 0.000 3.362 205 H HA 0.271 4.852 4.556 0.043 0.000 0.248 205 H C 1.927 177.203 175.328 -0.087 0.000 1.276 205 H CA 0.841 56.836 56.048 -0.089 0.000 1.520 205 H CB 0.128 29.851 29.762 -0.065 0.000 1.624 205 H HN 0.923 nan 8.280 nan 0.000 0.502 206 G N 3.409 112.198 108.800 -0.017 0.000 2.485 206 G HA2 -0.309 3.676 3.960 0.042 0.000 0.221 206 G HA3 -0.309 3.676 3.960 0.042 0.000 0.221 206 G C 1.561 176.468 174.900 0.010 0.000 1.115 206 G CA 0.451 45.538 45.100 -0.022 0.000 0.751 206 G HN 0.434 nan 8.290 nan 0.000 0.567 207 E N 0.468 120.688 120.200 0.032 0.000 2.097 207 E HA -0.110 4.265 4.350 0.042 0.000 0.196 207 E C 2.488 179.103 176.600 0.026 0.000 1.000 207 E CA 1.266 57.683 56.400 0.028 0.000 0.804 207 E CB -0.012 29.708 29.700 0.034 0.000 0.740 207 E HN 0.376 nan 8.360 nan 0.000 0.454 208 E N -0.351 119.869 120.200 0.032 0.000 2.285 208 E HA -0.042 4.333 4.350 0.042 0.000 0.194 208 E C 2.042 178.675 176.600 0.055 0.000 0.997 208 E CA 0.378 56.798 56.400 0.033 0.000 0.845 208 E CB 0.051 29.767 29.700 0.026 0.000 0.782 208 E HN 0.175 nan 8.360 nan 0.000 0.491 209 V N 1.026 120.967 119.914 0.046 0.000 2.535 209 V HA -0.104 4.042 4.120 0.042 0.000 0.246 209 V C 2.267 178.407 176.094 0.076 0.000 1.045 209 V CA 0.857 63.207 62.300 0.083 0.000 1.058 209 V CB -0.267 31.568 31.823 0.020 0.000 0.689 209 V HN 0.151 nan 8.190 nan 0.000 0.461 210 I N -0.153 120.442 120.570 0.041 0.000 2.315 210 I HA -0.200 3.995 4.170 0.042 0.000 0.248 210 I C 2.699 178.829 176.117 0.022 0.000 1.117 210 I CA 1.344 62.660 61.300 0.027 0.000 1.404 210 I CB -0.317 37.691 38.000 0.013 0.000 1.071 210 I HN 0.186 nan 8.210 nan 0.000 0.419 211 R N 0.623 121.139 120.500 0.025 0.000 2.096 211 R HA -0.205 4.160 4.340 0.042 0.000 0.240 211 R C 1.988 178.300 176.300 0.020 0.000 1.139 211 R CA 2.208 58.319 56.100 0.019 0.000 0.952 211 R CB -0.200 30.113 30.300 0.021 0.000 0.854 211 R HN 0.473 nan 8.270 nan 0.000 0.436 212 T N -3.370 111.208 114.554 0.039 0.000 3.054 212 T HA 0.168 4.544 4.350 0.042 0.000 0.255 212 T C 0.503 175.222 174.700 0.032 0.000 1.035 212 T CA 0.218 62.338 62.100 0.033 0.000 0.941 212 T CB 0.563 69.459 68.868 0.046 0.000 1.026 212 T HN 0.020 nan 8.240 nan 0.000 0.533 213 V N 0.978 120.915 119.914 0.039 0.000 5.325 213 V HA -0.280 3.866 4.120 0.042 0.000 0.291 213 V C 2.118 178.251 176.094 0.065 0.000 0.541 213 V CA 0.469 62.788 62.300 0.032 0.000 0.687 213 V CB -2.890 28.915 31.823 -0.029 0.000 0.491 213 V HN 0.707 nan 8.190 nan 0.000 1.145 214 G N 0.841 109.721 108.800 0.134 0.000 2.766 214 G HA2 -0.386 3.599 3.960 0.042 0.000 0.222 214 G HA3 -0.386 3.599 3.960 0.042 0.000 0.222 214 G C 1.292 176.189 174.900 -0.006 0.000 1.225 214 G CA 1.986 47.164 45.100 0.131 0.000 0.784 214 G HN 0.631 nan 8.290 nan 0.000 0.631 215 T N -0.201 114.483 114.554 0.216 0.000 2.653 215 T HA -0.231 4.145 4.350 0.042 0.000 0.268 215 T C 1.991 176.726 174.700 0.058 0.000 1.035 215 T CA 1.662 63.864 62.100 0.171 0.000 1.154 215 T CB -0.480 68.551 68.868 0.271 0.000 0.862 215 T HN 0.535 nan 8.240 nan 0.000 0.441 216 H N 0.346 119.338 119.070 -0.130 0.000 2.421 216 H HA -0.018 4.563 4.556 0.042 0.000 0.298 216 H C 2.327 177.506 175.328 -0.248 0.000 1.087 216 H CA 1.214 57.017 56.048 -0.408 0.000 1.330 216 H CB -0.238 29.184 29.762 -0.567 0.000 1.388 216 H HN 0.255 nan 8.280 nan 0.000 0.526 217 L N 0.663 121.797 121.223 -0.149 0.000 2.056 217 L HA -0.114 4.251 4.340 0.042 0.000 0.207 217 L C 2.538 179.274 176.870 -0.223 0.000 1.078 217 L CA 1.087 55.819 54.840 -0.179 0.000 0.749 217 L CB -0.824 41.152 42.059 -0.140 0.000 0.901 217 L HN 0.046 nan 8.230 nan 0.000 0.433 218 V N -0.957 118.807 119.914 -0.249 0.000 2.287 218 V HA -0.293 3.852 4.120 0.042 0.000 0.248 218 V C 2.488 178.502 176.094 -0.134 0.000 1.053 218 V CA 1.789 63.949 62.300 -0.233 0.000 1.027 218 V CB -0.582 31.079 31.823 -0.269 0.000 0.646 218 V HN 0.364 nan 8.190 nan 0.000 0.447 219 V N -0.127 119.733 119.914 -0.090 0.000 2.358 219 V HA -0.209 3.937 4.120 0.042 0.000 0.246 219 V C 2.537 178.574 176.094 -0.094 0.000 1.047 219 V CA 2.044 64.329 62.300 -0.025 0.000 1.035 219 V CB -0.662 31.256 31.823 0.159 0.000 0.658 219 V HN 0.577 nan 8.190 nan 0.000 0.452 220 E N 0.589 120.656 120.200 -0.221 0.000 2.153 220 E HA -0.174 4.202 4.350 0.042 0.000 0.194 220 E C 1.996 178.520 176.600 -0.126 0.000 0.988 220 E CA 1.376 57.650 56.400 -0.210 0.000 0.811 220 E CB -0.404 29.111 29.700 -0.308 0.000 0.746 220 E HN 0.564 nan 8.360 nan 0.000 0.466 221 L N -0.491 120.655 121.223 -0.128 0.000 2.056 221 L HA -0.109 4.256 4.340 0.042 0.000 0.207 221 L C 2.634 179.459 176.870 -0.075 0.000 1.078 221 L CA 1.231 56.010 54.840 -0.101 0.000 0.749 221 L CB -0.354 41.634 42.059 -0.119 0.000 0.901 221 L HN 0.240 nan 8.230 nan 0.000 0.433 222 M N -0.549 119.010 119.600 -0.069 0.000 2.213 222 M HA -0.216 4.290 4.480 0.042 0.000 0.263 222 M C 1.913 178.192 176.300 -0.034 0.000 1.062 222 M CA 1.402 56.675 55.300 -0.044 0.000 1.105 222 M CB -0.490 32.092 32.600 -0.030 0.000 1.385 222 M HN 0.262 nan 8.290 nan 0.000 0.417 223 N N 0.504 119.180 118.700 -0.039 0.000 2.188 223 N HA -0.150 4.616 4.740 0.042 0.000 0.184 223 N C 1.490 176.983 175.510 -0.029 0.000 1.018 223 N CA 1.347 54.380 53.050 -0.028 0.000 0.858 223 N CB -0.026 38.441 38.487 -0.032 0.000 0.989 223 N HN 0.410 nan 8.380 nan 0.000 0.426 224 Q N -1.567 118.210 119.800 -0.039 0.000 2.369 224 Q HA 0.105 4.471 4.340 0.042 0.000 0.206 224 Q C 0.650 176.633 176.000 -0.029 0.000 0.963 224 Q CA 0.917 56.700 55.803 -0.034 0.000 0.894 224 Q CB 0.259 28.972 28.738 -0.042 0.000 0.965 224 Q HN 0.570 nan 8.270 nan 0.000 0.475 225 G N 0.445 109.228 108.800 -0.029 0.000 2.260 225 G HA2 -0.166 3.819 3.960 0.042 0.000 0.179 225 G HA3 -0.166 3.819 3.960 0.042 0.000 0.179 225 G C -0.087 174.796 174.900 -0.028 0.000 1.002 225 G CA -0.614 44.472 45.100 -0.025 0.000 0.677 225 G HN 0.090 nan 8.290 nan 0.000 0.486 226 R N 1.877 122.354 120.500 -0.038 0.000 2.694 226 R HA 0.524 4.889 4.340 0.042 0.000 0.268 226 R C 1.347 177.625 176.300 -0.037 0.000 1.061 226 R CA 0.821 56.895 56.100 -0.043 0.000 1.133 226 R CB 0.390 30.654 30.300 -0.059 0.000 1.020 226 R HN 0.403 nan 8.270 nan 0.000 0.475 227 T N -0.134 114.399 114.554 -0.035 0.000 2.828 227 T HA 0.192 4.567 4.350 0.042 0.000 0.290 227 T C -1.708 172.972 174.700 -0.033 0.000 1.019 227 T CA -1.621 60.460 62.100 -0.030 0.000 1.031 227 T CB 1.028 69.878 68.868 -0.029 0.000 1.001 227 T HN 0.283 nan 8.240 nan 0.000 0.531 228 P HA -0.190 nan 4.420 nan 0.000 0.215 228 P C 1.750 179.039 177.300 -0.018 0.000 1.163 228 P CA 1.376 64.466 63.100 -0.016 0.000 0.894 228 P CB 0.008 31.709 31.700 0.002 0.000 0.791 229 Q N -0.463 119.329 119.800 -0.013 0.000 2.084 229 Q HA -0.247 4.118 4.340 0.042 0.000 0.202 229 Q C 2.322 178.316 176.000 -0.011 0.000 0.978 229 Q CA 1.582 57.400 55.803 0.025 0.000 0.844 229 Q CB -0.400 28.369 28.738 0.051 0.000 0.898 229 Q HN 0.262 nan 8.270 nan 0.000 0.426 230 Q N -0.454 119.321 119.800 -0.042 0.000 2.084 230 Q HA -0.162 4.203 4.340 0.042 0.000 0.202 230 Q C 2.039 177.967 176.000 -0.120 0.000 0.978 230 Q CA 1.447 57.199 55.803 -0.085 0.000 0.844 230 Q CB -0.155 28.545 28.738 -0.064 0.000 0.898 230 Q HN 0.519 nan 8.270 nan 0.000 0.426 231 A N -0.083 122.676 122.820 -0.102 0.000 1.898 231 A HA -0.190 4.156 4.320 0.042 0.000 0.216 231 A C 2.280 179.752 177.584 -0.188 0.000 1.181 231 A CA 1.288 53.243 52.037 -0.136 0.000 0.620 231 A CB -0.902 18.030 19.000 -0.113 0.000 0.819 231 A HN 0.511 nan 8.150 nan 0.000 0.442 232 C N -0.790 118.434 119.300 -0.127 0.000 2.425 232 C HA -0.054 4.431 4.460 0.042 0.000 0.277 232 C C 2.682 177.619 174.990 -0.089 0.000 1.280 232 C CA 1.343 60.310 59.018 -0.084 0.000 1.744 232 C CB -0.996 26.819 27.740 0.124 0.000 1.989 232 C HN 0.716 nan 8.230 nan 0.000 0.491 233 K N 0.923 121.180 120.400 -0.239 0.000 2.025 233 K HA -0.185 4.160 4.320 0.042 0.000 0.207 233 K C 2.056 178.427 176.600 -0.382 0.000 1.049 233 K CA 1.504 57.394 56.287 -0.660 0.000 0.933 233 K CB -0.236 31.798 32.500 -0.777 0.000 0.714 233 K HN 0.492 nan 8.250 nan 0.000 0.438 234 E N -0.419 119.626 120.200 -0.258 0.000 2.153 234 E HA -0.175 4.200 4.350 0.042 0.000 0.194 234 E C 1.711 178.215 176.600 -0.159 0.000 0.988 234 E CA 0.916 57.207 56.400 -0.182 0.000 0.811 234 E CB -0.017 29.592 29.700 -0.152 0.000 0.746 234 E HN 0.440 nan 8.360 nan 0.000 0.466 235 A N 0.498 123.187 122.820 -0.219 0.000 1.873 235 A HA -0.145 4.200 4.320 0.042 0.000 0.215 235 A C 2.408 179.958 177.584 -0.057 0.000 1.186 235 A CA 1.579 53.461 52.037 -0.258 0.000 0.616 235 A CB -0.830 17.756 19.000 -0.691 0.000 0.823 235 A HN 0.294 nan 8.150 nan 0.000 0.442 236 V N -2.096 117.854 119.914 0.060 0.000 2.626 236 V HA -0.185 3.960 4.120 0.042 0.000 0.252 236 V C 1.842 177.999 176.094 0.105 0.000 1.067 236 V CA 2.296 64.725 62.300 0.216 0.000 1.081 236 V CB -0.918 31.110 31.823 0.342 0.000 0.686 236 V HN 0.583 nan 8.190 nan 0.000 0.468 237 E N 0.516 120.726 120.200 0.018 0.000 2.072 237 E HA -0.185 4.191 4.350 0.042 0.000 0.191 237 E C 2.442 179.046 176.600 0.006 0.000 0.985 237 E CA 1.343 57.743 56.400 0.001 0.000 0.801 237 E CB -0.218 29.451 29.700 -0.052 0.000 0.750 237 E HN 0.582 nan 8.360 nan 0.000 0.452 238 R N 0.658 121.152 120.500 -0.009 0.000 2.120 238 R HA -0.123 4.242 4.340 0.042 0.000 0.234 238 R C 2.176 178.488 176.300 0.019 0.000 1.123 238 R CA 0.953 57.050 56.100 -0.006 0.000 0.975 238 R CB -0.092 30.194 30.300 -0.024 0.000 0.866 238 R HN 0.177 nan 8.270 nan 0.000 0.446 239 I N 0.309 120.907 120.570 0.048 0.000 2.286 239 I HA -0.234 3.961 4.170 0.042 0.000 0.245 239 I C 2.332 178.474 176.117 0.043 0.000 1.104 239 I CA 1.079 62.416 61.300 0.062 0.000 1.397 239 I CB -0.153 37.916 38.000 0.114 0.000 1.072 239 I HN 0.136 nan 8.210 nan 0.000 0.417 240 V N -1.214 118.728 119.914 0.047 0.000 2.490 240 V HA -0.230 3.916 4.120 0.042 0.000 0.250 240 V C 2.242 178.349 176.094 0.021 0.000 1.061 240 V CA 1.555 63.876 62.300 0.035 0.000 1.064 240 V CB -0.794 31.058 31.823 0.048 0.000 0.670 240 V HN 0.338 nan 8.190 nan 0.000 0.461 241 K N 0.180 120.590 120.400 0.017 0.000 2.062 241 K HA 0.137 4.482 4.320 0.042 0.000 0.205 241 K C 2.111 178.715 176.600 0.006 0.000 1.051 241 K CA 1.915 58.207 56.287 0.009 0.000 0.941 241 K CB -0.295 32.207 32.500 0.003 0.000 0.719 241 K HN 0.491 nan 8.250 nan 0.000 0.440 242 I N 0.589 121.164 120.570 0.008 0.000 2.439 242 I HA -0.222 3.973 4.170 0.042 0.000 0.251 242 I C 2.005 178.123 176.117 0.002 0.000 1.139 242 I CA 0.676 61.978 61.300 0.005 0.000 1.438 242 I CB 0.006 38.010 38.000 0.008 0.000 1.085 242 I HN -0.060 nan 8.210 nan 0.000 0.427 243 V N 1.019 120.934 119.914 0.002 0.000 2.358 243 V HA -0.288 3.858 4.120 0.042 0.000 0.246 243 V C 2.183 178.273 176.094 -0.006 0.000 1.047 243 V CA 2.349 64.645 62.300 -0.006 0.000 1.035 243 V CB -0.814 31.004 31.823 -0.009 0.000 0.658 243 V HN 0.490 nan 8.190 nan 0.000 0.452 244 N N 0.225 118.924 118.700 -0.001 0.000 2.171 244 N HA -0.189 4.577 4.740 0.042 0.000 0.184 244 N C 1.887 177.396 175.510 -0.001 0.000 1.021 244 N CA 1.201 54.250 53.050 -0.000 0.000 0.854 244 N CB -0.193 38.297 38.487 0.004 0.000 0.994 244 N HN 0.242 nan 8.380 nan 0.000 0.426 245 R N 0.907 121.407 120.500 -0.001 0.000 2.105 245 R HA 0.086 4.451 4.340 0.042 0.000 0.239 245 R C 1.626 177.925 176.300 -0.003 0.000 1.135 245 R CA 1.464 57.563 56.100 -0.001 0.000 0.967 245 R CB -0.201 30.098 30.300 -0.001 0.000 0.861 245 R HN 0.239 nan 8.270 nan 0.000 0.442 246 R N -0.909 119.588 120.500 -0.004 0.000 2.307 246 R HA 0.126 4.491 4.340 0.042 0.000 0.199 246 R C 0.492 176.788 176.300 -0.006 0.000 1.000 246 R CA 0.703 56.800 56.100 -0.005 0.000 1.023 246 R CB 0.190 30.486 30.300 -0.007 0.000 0.908 246 R HN 0.489 nan 8.270 nan 0.000 0.473 247 G N 2.003 110.800 108.800 -0.006 0.000 2.212 247 G HA2 -0.226 3.760 3.960 0.042 0.000 0.255 247 G HA3 -0.226 3.760 3.960 0.042 0.000 0.255 247 G C -0.211 174.684 174.900 -0.009 0.000 1.062 247 G CA -0.036 45.060 45.100 -0.006 0.000 0.815 247 G HN 0.090 nan 8.290 nan 0.000 0.497 248 K N -0.239 120.153 120.400 -0.012 0.000 2.211 248 K HA 0.439 4.784 4.320 0.042 0.000 0.237 248 K C -0.252 176.336 176.600 -0.020 0.000 1.002 248 K CA -1.082 55.193 56.287 -0.020 0.000 0.885 248 K CB 0.900 33.382 32.500 -0.030 0.000 1.136 248 K HN 0.128 nan 8.250 nan 0.000 0.448 249 N N 1.897 120.581 118.700 -0.027 0.000 2.444 249 N HA 0.065 4.830 4.740 0.042 0.000 0.262 249 N C 0.597 176.086 175.510 -0.034 0.000 0.974 249 N CA -0.184 52.852 53.050 -0.023 0.000 0.933 249 N CB 0.927 39.404 38.487 -0.018 0.000 1.137 249 N HN 0.366 nan 8.380 nan 0.000 0.498 250 L N 4.399 125.608 121.223 -0.023 0.000 2.447 250 L HA -0.094 4.271 4.340 0.042 0.000 0.225 250 L C 1.996 178.851 176.870 -0.025 0.000 1.148 250 L CA 1.518 56.344 54.840 -0.024 0.000 0.808 250 L CB -0.241 41.819 42.059 0.000 0.000 0.928 250 L HN 0.513 nan 8.230 nan 0.000 0.448 251 K N -0.177 120.211 120.400 -0.019 0.000 2.148 251 K HA -0.106 4.239 4.320 0.042 0.000 0.204 251 K C 1.206 177.795 176.600 -0.019 0.000 1.050 251 K CA 1.509 57.790 56.287 -0.009 0.000 0.942 251 K CB -0.065 32.434 32.500 -0.002 0.000 0.724 251 K HN 0.439 nan 8.250 nan 0.000 0.446 252 D N 0.158 120.526 120.400 -0.053 0.000 2.328 252 D HA 0.019 4.684 4.640 0.042 0.000 0.221 252 D C -0.133 176.020 176.300 -0.245 0.000 1.072 252 D CA 0.225 54.175 54.000 -0.082 0.000 0.850 252 D CB 0.422 41.174 40.800 -0.081 0.000 0.922 252 D HN 0.088 nan 8.370 nan 0.000 0.516 253 I N 1.104 121.549 120.570 -0.208 0.000 2.433 253 I HA 0.299 4.495 4.170 0.042 0.000 0.292 253 I C -0.249 175.851 176.117 -0.028 0.000 1.001 253 I CA -0.896 60.218 61.300 -0.310 0.000 1.119 253 I CB 1.757 39.629 38.000 -0.213 0.000 1.289 253 I HN -0.212 nan 8.210 nan 0.000 0.438 254 Q N 5.417 125.335 119.800 0.196 0.000 2.263 254 Q HA 0.667 5.033 4.340 0.042 0.000 0.266 254 Q C -2.244 173.782 176.000 0.043 0.000 1.002 254 Q CA -0.398 55.479 55.803 0.123 0.000 0.790 254 Q CB 2.032 30.829 28.738 0.099 0.000 1.272 254 Q HN 0.450 nan 8.270 nan 0.000 0.435 255 V N 2.947 122.805 119.914 -0.092 0.000 2.686 255 V HA 0.952 5.097 4.120 0.042 0.000 0.306 255 V C -0.143 175.710 176.094 -0.402 0.000 1.065 255 V CA -0.217 61.928 62.300 -0.258 0.000 0.894 255 V CB 2.174 33.889 31.823 -0.181 0.000 1.004 255 V HN 0.820 nan 8.190 nan 0.000 0.424 256 G N 3.044 111.417 108.800 -0.712 0.000 2.495 256 G HA2 0.784 4.770 3.960 0.042 0.000 0.318 256 G HA3 0.784 4.770 3.960 0.042 0.000 0.318 256 G C -1.701 172.801 174.900 -0.663 0.000 1.257 256 G CA -0.389 44.236 45.100 -0.793 0.000 0.962 256 G HN 0.344 nan 8.290 nan 0.000 0.483 257 F N 0.750 120.692 119.950 -0.014 0.000 2.565 257 F HA 0.615 5.168 4.527 0.043 0.000 0.313 257 F C 0.299 176.158 175.800 0.098 0.000 1.091 257 F CA -0.958 57.070 58.000 0.047 0.000 0.915 257 F CB 2.453 41.481 39.000 0.047 0.000 1.208 257 F HN 0.516 nan 8.300 nan 0.000 0.453 258 I N 0.781 121.505 120.570 0.256 0.000 2.498 258 I HA 0.990 5.185 4.170 0.042 0.000 0.290 258 I C -1.149 175.016 176.117 0.080 0.000 1.032 258 I CA -0.736 60.604 61.300 0.068 0.000 1.073 258 I CB 1.855 39.867 38.000 0.020 0.000 1.251 258 I HN 0.600 nan 8.210 nan 0.000 0.426 259 A N 5.840 128.678 122.820 0.031 0.000 2.454 259 A HA 0.951 5.296 4.320 0.042 0.000 0.302 259 A C -1.611 176.014 177.584 0.068 0.000 1.079 259 A CA -0.677 51.391 52.037 0.052 0.000 0.731 259 A CB 2.096 21.116 19.000 0.034 0.000 1.299 259 A HN 0.849 nan 8.150 nan 0.000 0.413 260 L N 1.523 122.787 121.223 0.068 0.000 2.472 260 L HA 0.615 4.980 4.340 0.042 0.000 0.260 260 L C -0.861 176.043 176.870 0.056 0.000 0.963 260 L CA -0.345 54.548 54.840 0.088 0.000 0.829 260 L CB 2.202 44.313 42.059 0.086 0.000 1.348 260 L HN 0.979 nan 8.230 nan 0.000 0.408 261 N N 2.046 120.779 118.700 0.056 0.000 2.741 261 N HA 0.411 5.176 4.740 0.042 0.000 0.310 261 N C 0.132 175.661 175.510 0.032 0.000 1.295 261 N CA -0.654 52.416 53.050 0.033 0.000 0.893 261 N CB 0.443 38.944 38.487 0.023 0.000 1.247 261 N HN 0.337 nan 8.380 nan 0.000 0.596 262 K N 0.059 120.470 120.400 0.019 0.000 2.283 262 K HA 0.022 4.367 4.320 0.042 0.000 0.202 262 K C 0.688 177.302 176.600 0.023 0.000 1.048 262 K CA 0.950 57.247 56.287 0.016 0.000 0.948 262 K CB -0.167 32.338 32.500 0.008 0.000 0.742 262 K HN 0.577 nan 8.250 nan 0.000 0.458 263 K N -0.428 119.989 120.400 0.028 0.000 2.487 263 K HA 0.045 4.390 4.320 0.042 0.000 0.192 263 K C 0.786 177.416 176.600 0.051 0.000 1.027 263 K CA 0.597 56.903 56.287 0.032 0.000 1.054 263 K CB 0.389 32.905 32.500 0.026 0.000 0.824 263 K HN 0.280 nan 8.250 nan 0.000 0.510 264 G N 2.026 110.865 108.800 0.065 0.000 2.157 264 G HA2 -0.275 3.710 3.960 0.042 0.000 0.248 264 G HA3 -0.275 3.710 3.960 0.042 0.000 0.248 264 G C -0.301 174.698 174.900 0.165 0.000 0.979 264 G CA -0.080 45.081 45.100 0.101 0.000 0.650 264 G HN 0.401 nan 8.290 nan 0.000 0.529 265 E N -0.121 120.150 120.200 0.118 0.000 2.354 265 E HA 0.541 4.917 4.350 0.042 0.000 0.269 265 E C 0.183 176.877 176.600 0.157 0.000 1.036 265 E CA -0.234 56.223 56.400 0.096 0.000 0.876 265 E CB 0.407 30.119 29.700 0.019 0.000 1.009 265 E HN 0.646 nan 8.360 nan 0.000 0.416 266 Y N -0.119 120.202 120.300 0.034 0.000 2.634 266 Y HA 0.871 5.447 4.550 0.042 0.000 0.340 266 Y C -0.057 175.841 175.900 -0.003 0.000 1.058 266 Y CA -1.011 57.095 58.100 0.010 0.000 1.081 266 Y CB 1.548 40.026 38.460 0.029 0.000 1.295 266 Y HN 0.529 nan 8.280 nan 0.000 0.487 267 G N -0.333 108.493 108.800 0.044 0.000 2.451 267 G HA2 0.747 4.733 3.960 0.042 0.000 0.292 267 G HA3 0.747 4.733 3.960 0.042 0.000 0.292 267 G C -2.132 172.682 174.900 -0.143 0.000 1.427 267 G CA -0.355 44.706 45.100 -0.064 0.000 0.792 267 G HN 1.529 nan 8.290 nan 0.000 0.498 268 A N -1.123 121.645 122.820 -0.087 0.000 2.564 268 A HA 0.940 5.285 4.320 0.042 0.000 0.291 268 A C -2.003 175.722 177.584 0.235 0.000 1.102 268 A CA -0.604 51.421 52.037 -0.020 0.000 0.660 268 A CB 1.476 20.265 19.000 -0.351 0.000 1.283 268 A HN 2.082 nan 8.150 nan 0.000 0.430 269 Y N -1.650 118.746 120.300 0.160 0.000 2.662 269 Y HA 0.491 5.065 4.550 0.042 0.000 0.334 269 Y C -0.349 175.687 175.900 0.226 0.000 1.185 269 Y CA 0.047 58.249 58.100 0.171 0.000 1.074 269 Y CB 1.622 40.158 38.460 0.126 0.000 1.330 269 Y HN 1.678 nan 8.280 nan 0.000 0.458 270 C N 1.070 120.426 119.300 0.092 0.000 3.314 270 C HA 0.606 5.091 4.460 0.042 0.000 0.344 270 C C 0.562 175.609 174.990 0.096 0.000 1.461 270 C CA -0.862 58.223 59.018 0.113 0.000 1.249 270 C CB 0.664 28.451 27.740 0.079 0.000 1.632 270 C HN 0.895 nan 8.230 nan 0.000 0.452 271 I N 0.485 121.098 120.570 0.071 0.000 2.429 271 I HA 0.029 4.224 4.170 0.042 0.000 0.247 271 I C 0.888 177.029 176.117 0.041 0.000 1.099 271 I CA 0.996 62.344 61.300 0.079 0.000 1.422 271 I CB -0.243 37.793 38.000 0.060 0.000 1.112 271 I HN 0.662 nan 8.210 nan 0.000 0.430 272 Q N 0.922 120.738 119.800 0.026 0.000 2.345 272 Q HA 0.298 4.663 4.340 0.042 0.000 0.268 272 Q C -1.206 174.809 176.000 0.026 0.000 1.054 272 Q CA -0.751 55.067 55.803 0.025 0.000 0.835 272 Q CB 2.335 31.092 28.738 0.032 0.000 1.339 272 Q HN 0.050 nan 8.270 nan 0.000 0.447 273 D N -0.670 119.740 120.400 0.017 0.000 2.449 273 D HA 0.251 4.916 4.640 0.042 0.000 0.236 273 D C 0.828 177.148 176.300 0.034 0.000 1.149 273 D CA 2.166 56.173 54.000 0.012 0.000 0.878 273 D CB 0.340 41.147 40.800 0.013 0.000 1.198 273 D HN 0.726 nan 8.370 nan 0.000 0.446 274 G N 2.103 110.923 108.800 0.033 0.000 2.336 274 G HA2 -0.218 3.767 3.960 0.042 0.000 0.194 274 G HA3 -0.218 3.767 3.960 0.042 0.000 0.194 274 G C -0.017 174.942 174.900 0.099 0.000 0.999 274 G CA -0.271 44.859 45.100 0.049 0.000 0.669 274 G HN 0.482 nan 8.290 nan 0.000 0.482 275 F N 3.254 123.179 119.950 -0.042 0.000 2.411 275 F HA 0.762 5.315 4.527 0.042 0.000 0.355 275 F C -0.279 175.516 175.800 -0.007 0.000 1.117 275 F CA -1.523 56.463 58.000 -0.023 0.000 1.139 275 F CB 0.764 39.751 39.000 -0.021 0.000 1.120 275 F HN 0.008 nan 8.300 nan 0.000 0.493 276 N N 5.467 123.775 118.700 -0.654 0.000 2.457 276 N HA 0.538 5.303 4.740 0.042 0.000 0.290 276 N C -1.406 173.647 175.510 -0.761 0.000 1.232 276 N CA -0.288 52.395 53.050 -0.611 0.000 0.852 276 N CB 1.911 40.187 38.487 -0.351 0.000 1.313 276 N HN 0.535 nan 8.380 nan 0.000 0.522 277 F N -1.569 118.056 119.950 -0.542 0.000 2.599 277 F HA 0.876 5.428 4.527 0.041 0.000 0.311 277 F C -0.949 174.739 175.800 -0.186 0.000 1.076 277 F CA -1.403 56.385 58.000 -0.355 0.000 0.937 277 F CB 1.031 39.875 39.000 -0.260 0.000 1.282 277 F HN 0.405 nan 8.300 nan 0.000 0.460 278 A N 2.193 125.011 122.820 -0.004 0.000 2.304 278 A HA 0.731 5.077 4.320 0.042 0.000 0.323 278 A C -1.417 176.182 177.584 0.024 0.000 1.195 278 A CA -0.832 51.155 52.037 -0.083 0.000 0.826 278 A CB 1.390 20.361 19.000 -0.048 0.000 1.184 278 A HN 1.382 nan 8.150 nan 0.000 0.496 279 V N 4.098 123.964 119.914 -0.080 0.000 2.531 279 V HA 0.559 4.704 4.120 0.042 0.000 0.301 279 V C -1.426 174.624 176.094 -0.073 0.000 1.034 279 V CA -0.527 61.713 62.300 -0.101 0.000 0.865 279 V CB 1.565 33.217 31.823 -0.285 0.000 0.995 279 V HN 0.986 nan 8.190 nan 0.000 0.424 280 H N 5.611 124.614 119.070 -0.111 0.000 2.646 280 H HA 0.696 5.277 4.556 0.042 0.000 0.328 280 H C -1.010 174.279 175.328 -0.065 0.000 0.998 280 H CA -0.444 55.560 56.048 -0.073 0.000 1.225 280 H CB 1.742 31.475 29.762 -0.048 0.000 1.457 280 H HN 0.990 nan 8.280 nan 0.000 0.505 281 D N 1.323 121.909 120.400 0.309 0.000 2.781 281 D HA 0.086 4.751 4.640 0.042 0.000 0.295 281 D C 0.757 177.171 176.300 0.191 0.000 1.143 281 D CA -0.602 53.499 54.000 0.169 0.000 1.076 281 D CB 0.664 41.518 40.800 0.089 0.000 1.444 281 D HN 0.368 nan 8.370 nan 0.000 0.567 282 Q N -0.740 119.122 119.800 0.103 0.000 2.364 282 Q HA -0.081 4.284 4.340 0.042 0.000 0.209 282 Q C 1.250 177.297 176.000 0.078 0.000 0.977 282 Q CA 1.031 56.884 55.803 0.083 0.000 0.885 282 Q CB -0.009 28.760 28.738 0.052 0.000 0.941 282 Q HN 0.382 nan 8.270 nan 0.000 0.464 283 K N -0.563 119.881 120.400 0.072 0.000 2.262 283 K HA 0.085 4.430 4.320 0.042 0.000 0.200 283 K C 0.647 177.255 176.600 0.014 0.000 1.049 283 K CA 0.617 56.930 56.287 0.043 0.000 0.979 283 K CB 0.706 33.233 32.500 0.045 0.000 0.773 283 K HN 0.219 nan 8.250 nan 0.000 0.474 284 G N 0.490 109.289 108.800 -0.002 0.000 2.369 284 G HA2 -0.087 3.898 3.960 0.042 0.000 0.293 284 G HA3 -0.087 3.898 3.960 0.042 0.000 0.293 284 G C -1.915 172.749 174.900 -0.394 0.000 1.301 284 G CA -0.920 44.095 45.100 -0.143 0.000 0.913 284 G HN 0.130 nan 8.290 nan 0.000 0.540 285 N N 0.329 118.691 118.700 -0.563 0.000 2.417 285 N HA 0.641 5.406 4.740 0.042 0.000 0.274 285 N C 0.189 175.533 175.510 -0.277 0.000 0.987 285 N CA -0.646 52.046 53.050 -0.597 0.000 0.912 285 N CB 0.878 38.945 38.487 -0.700 0.000 1.177 285 N HN 0.823 nan 8.380 nan 0.000 0.490 286 R N 2.855 123.228 120.500 -0.211 0.000 2.795 286 R HA 0.487 4.852 4.340 0.042 0.000 0.268 286 R C -1.766 174.409 176.300 -0.209 0.000 1.041 286 R CA -0.812 55.185 56.100 -0.172 0.000 0.927 286 R CB 0.998 31.218 30.300 -0.134 0.000 1.235 286 R HN 0.298 nan 8.270 nan 0.000 0.463 287 L N 1.273 122.362 121.223 -0.223 0.000 2.322 287 L HA 0.495 4.860 4.340 0.042 0.000 0.281 287 L C -0.300 176.334 176.870 -0.393 0.000 1.014 287 L CA -0.553 54.094 54.840 -0.321 0.000 0.815 287 L CB 1.924 43.842 42.059 -0.236 0.000 1.247 287 L HN 0.626 nan 8.230 nan 0.000 0.421 288 E N 1.625 121.390 120.200 -0.725 0.000 2.299 288 E HA 0.452 4.827 4.350 0.042 0.000 0.265 288 E C -1.150 175.060 176.600 -0.650 0.000 0.911 288 E CA -0.868 55.142 56.400 -0.651 0.000 0.789 288 E CB 2.404 31.710 29.700 -0.656 0.000 1.246 288 E HN 0.346 nan 8.360 nan 0.000 0.427 289 T N 3.599 117.966 114.554 -0.312 0.000 2.749 289 T HA 0.278 4.654 4.350 0.042 0.000 0.287 289 T C -2.332 172.170 174.700 -0.332 0.000 0.970 289 T CA -1.513 60.377 62.100 -0.351 0.000 0.980 289 T CB 0.789 69.390 68.868 -0.444 0.000 0.924 289 T HN 0.229 nan 8.240 nan 0.000 0.456 290 P HA 0.125 nan 4.420 nan 0.000 0.266 290 P C 1.061 178.175 177.300 -0.311 0.000 1.186 290 P CA 0.689 63.781 63.100 -0.013 0.000 0.767 290 P CB 0.379 32.103 31.700 0.040 0.000 0.820 291 G N 0.447 109.229 108.800 -0.031 0.000 2.234 291 G HA2 -0.216 3.769 3.960 0.042 0.000 0.235 291 G HA3 -0.216 3.769 3.960 0.042 0.000 0.235 291 G C -0.069 175.064 174.900 0.389 0.000 0.997 291 G CA -0.346 44.829 45.100 0.126 0.000 0.623 291 G HN 0.396 nan 8.290 nan 0.000 0.514 292 F N 0.838 120.860 119.950 0.120 0.000 2.411 292 F HA 0.816 5.369 4.527 0.043 0.000 0.324 292 F C 1.005 176.853 175.800 0.080 0.000 1.086 292 F CA -1.128 56.923 58.000 0.086 0.000 1.028 292 F CB 0.884 39.922 39.000 0.063 0.000 1.284 292 F HN 1.465 nan 8.300 nan 0.000 0.501 293 A N 1.460 124.428 122.820 0.248 0.000 2.202 293 A HA 0.253 4.598 4.320 0.042 0.000 0.597 293 A C -0.739 176.883 177.584 0.063 0.000 0.318 293 A CA 0.214 52.320 52.037 0.115 0.000 0.265 293 A CB -1.742 17.317 19.000 0.098 0.000 3.467 293 A HN 2.199 nan 8.150 nan 0.000 0.477 294 L N 0.000 121.241 121.223 0.030 0.000 2.949 294 L HA 0.000 4.365 4.340 0.042 0.000 0.249 294 L CA 0.000 54.847 54.840 0.011 0.000 0.813 294 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502