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 1kd7_1_L DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.092 176.094 -0.003 0.000 1.182 142 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 143 T N -3.020 111.536 114.554 0.003 0.000 3.001 143 T HA 0.268 4.618 4.350 0.001 0.000 0.251 143 T C 0.682 175.391 174.700 0.015 0.000 1.040 143 T CA 0.675 62.780 62.100 0.009 0.000 0.985 143 T CB 0.272 69.150 68.868 0.017 0.000 1.011 143 T HN 0.889 nan 8.240 nan 0.000 0.509 144 Q N 1.926 121.732 119.800 0.010 0.000 2.417 144 Q HA -0.129 4.212 4.340 0.001 0.000 0.362 144 Q C -1.379 174.653 176.000 0.053 0.000 1.384 144 Q CA -0.027 55.785 55.803 0.015 0.000 1.017 144 Q CB -0.956 27.788 28.738 0.010 0.000 1.157 144 Q HN 0.582 nan 8.270 nan 0.000 0.313 145 D N 1.069 121.505 120.400 0.060 0.000 2.378 145 D HA 0.362 5.003 4.640 0.001 0.000 0.238 145 D C 0.570 176.963 176.300 0.154 0.000 1.180 145 D CA 0.770 54.834 54.000 0.108 0.000 0.895 145 D CB 0.613 41.479 40.800 0.109 0.000 1.192 145 D HN 0.598 nan 8.370 nan 0.000 0.438 146 C N -0.208 119.204 119.300 0.187 0.000 3.283 146 C HA 0.758 5.218 4.460 0.001 0.000 0.359 146 C C -1.112 173.918 174.990 0.067 0.000 1.160 146 C CA -1.146 57.988 59.018 0.194 0.000 1.232 146 C CB 0.115 28.034 27.740 0.299 0.000 1.571 146 C HN 0.697 nan 8.230 nan 0.000 0.522 147 L N 1.571 122.706 121.223 -0.148 0.000 2.422 147 L HA 0.789 5.130 4.340 0.001 0.000 0.264 147 L C -0.987 175.524 176.870 -0.599 0.000 0.984 147 L CA -0.093 54.481 54.840 -0.442 0.000 0.819 147 L CB 2.013 43.900 42.059 -0.288 0.000 1.330 147 L HN 1.024 nan 8.230 nan 0.000 0.410 148 Q N 3.415 122.701 119.800 -0.857 0.000 2.347 148 Q HA 0.554 4.894 4.340 0.001 0.000 0.271 148 Q C -2.038 173.724 176.000 -0.396 0.000 1.064 148 Q CA -0.778 54.676 55.803 -0.581 0.000 0.800 148 Q CB 2.174 30.635 28.738 -0.462 0.000 1.304 148 Q HN 0.564 nan 8.270 nan 0.000 0.438 149 L N 4.536 125.554 121.223 -0.341 0.000 2.334 149 L HA 0.632 4.973 4.340 0.001 0.000 0.273 149 L C -0.340 176.552 176.870 0.036 0.000 1.013 149 L CA -0.714 54.002 54.840 -0.206 0.000 0.816 149 L CB 1.722 43.472 42.059 -0.514 0.000 1.278 149 L HN 0.693 nan 8.230 nan 0.000 0.431 150 I N -0.574 120.185 120.570 0.314 0.000 2.730 150 I HA 0.844 5.014 4.170 0.001 0.000 0.298 150 I C 0.153 176.619 176.117 0.581 0.000 1.089 150 I CA -1.178 60.404 61.300 0.470 0.000 1.041 150 I CB 2.038 40.212 38.000 0.290 0.000 1.235 150 I HN 0.622 nan 8.210 nan 0.000 0.423 151 A N 3.051 126.170 122.820 0.499 0.000 2.561 151 A HA 0.034 4.354 4.320 0.001 0.000 0.234 151 A C -0.165 177.474 177.584 0.092 0.000 1.055 151 A CA 0.369 52.487 52.037 0.135 0.000 0.756 151 A CB -0.110 18.895 19.000 0.007 0.000 0.986 151 A HN 0.813 nan 8.150 nan 0.000 0.505 152 D N 1.617 122.014 120.400 -0.004 0.000 2.467 152 D HA 0.272 4.913 4.640 0.001 0.000 0.220 152 D C 1.223 177.511 176.300 -0.020 0.000 1.103 152 D CA 0.354 54.361 54.000 0.012 0.000 0.886 152 D CB 0.449 41.252 40.800 0.005 0.000 1.025 152 D HN 0.416 nan 8.370 nan 0.000 0.514 153 S N 2.332 118.033 115.700 0.002 0.000 2.595 153 S HA -0.100 4.371 4.470 0.001 0.000 0.235 153 S C 1.348 175.943 174.600 -0.008 0.000 0.974 153 S CA 0.243 58.438 58.200 -0.008 0.000 0.942 153 S CB 0.165 63.370 63.200 0.008 0.000 0.766 153 S HN 0.381 nan 8.310 nan 0.000 0.536 154 E N 1.157 121.354 120.200 -0.005 0.000 2.340 154 E HA 0.185 4.536 4.350 0.001 0.000 0.194 154 E C -0.043 176.550 176.600 -0.012 0.000 0.996 154 E CA 0.483 56.881 56.400 -0.003 0.000 0.869 154 E CB 0.378 30.082 29.700 0.006 0.000 0.835 154 E HN 0.468 nan 8.360 nan 0.000 0.493 155 T N 2.498 117.038 114.554 -0.023 0.000 2.888 155 T HA 0.410 4.761 4.350 0.001 0.000 0.284 155 T C -2.589 172.084 174.700 -0.045 0.000 1.017 155 T CA -1.571 60.511 62.100 -0.030 0.000 1.022 155 T CB 1.751 70.599 68.868 -0.034 0.000 1.013 155 T HN -0.004 nan 8.240 nan 0.000 0.465 156 P HA 0.160 nan 4.420 nan 0.000 0.274 156 P C 0.081 177.350 177.300 -0.051 0.000 1.231 156 P CA -0.402 62.675 63.100 -0.038 0.000 0.790 156 P CB 0.198 31.884 31.700 -0.023 0.000 0.951 157 T N -0.124 114.396 114.554 -0.057 0.000 2.932 157 T HA 0.245 4.595 4.350 0.001 0.000 0.312 157 T C 0.614 175.303 174.700 -0.018 0.000 1.071 157 T CA -0.451 61.610 62.100 -0.065 0.000 1.128 157 T CB -0.206 68.622 68.868 -0.067 0.000 0.984 157 T HN 0.210 nan 8.240 nan 0.000 0.549 158 I N 2.775 123.354 120.570 0.015 0.000 2.371 158 I HA 0.201 4.372 4.170 0.001 0.000 0.290 158 I C 0.530 176.743 176.117 0.160 0.000 1.028 158 I CA -0.744 60.601 61.300 0.076 0.000 1.345 158 I CB 0.946 38.996 38.000 0.084 0.000 1.407 158 I HN 0.513 nan 8.210 nan 0.000 0.501 159 Q N 6.812 126.682 119.800 0.118 0.000 2.271 159 Q HA 0.524 4.865 4.340 0.001 0.000 0.258 159 Q C -0.739 175.355 176.000 0.157 0.000 0.936 159 Q CA -0.520 55.363 55.803 0.134 0.000 0.909 159 Q CB 2.418 31.197 28.738 0.068 0.000 1.253 159 Q HN 0.515 nan 8.270 nan 0.000 0.440 160 K N -0.101 120.440 120.400 0.235 0.000 2.592 160 K HA 0.348 4.668 4.320 0.001 0.000 0.265 160 K C -0.266 176.455 176.600 0.201 0.000 1.006 160 K CA 0.206 56.608 56.287 0.193 0.000 0.907 160 K CB 0.886 33.479 32.500 0.154 0.000 1.309 160 K HN 0.694 nan 8.250 nan 0.000 0.452 161 G N 2.943 111.777 108.800 0.057 0.000 2.295 161 G HA2 -0.307 3.653 3.960 0.001 0.000 0.287 161 G HA3 -0.307 3.653 3.960 0.001 0.000 0.287 161 G C 0.340 175.160 174.900 -0.133 0.000 1.055 161 G CA 1.347 46.418 45.100 -0.049 0.000 0.922 161 G HN 1.435 nan 8.290 nan 0.000 0.503 162 S N -3.356 112.323 115.700 -0.035 0.000 2.981 162 S HA -0.278 4.193 4.470 0.001 0.000 0.274 162 S C 0.834 175.487 174.600 0.088 0.000 1.297 162 S CA 2.054 60.242 58.200 -0.019 0.000 1.266 162 S CB -1.134 62.016 63.200 -0.085 0.000 1.542 162 S HN 1.414 nan 8.310 nan 0.000 0.674 163 Y N 1.038 121.335 120.300 -0.004 0.000 2.480 163 Y HA 0.700 5.250 4.550 0.001 0.000 0.323 163 Y C 0.945 176.745 175.900 -0.167 0.000 1.267 163 Y CA -0.551 57.462 58.100 -0.144 0.000 1.336 163 Y CB 1.053 39.357 38.460 -0.260 0.000 1.361 163 Y HN 0.206 nan 8.280 nan 0.000 0.518 164 T N 1.748 116.159 114.554 -0.238 0.000 2.928 164 T HA 0.654 5.004 4.350 0.001 0.000 0.296 164 T C -1.700 172.715 174.700 -0.476 0.000 1.000 164 T CA -0.409 61.579 62.100 -0.186 0.000 0.989 164 T CB -0.163 68.651 68.868 -0.089 0.000 1.005 164 T HN 0.222 nan 8.240 nan 0.000 0.442 165 F N 3.511 123.424 119.950 -0.062 0.000 2.480 165 F HA 0.631 5.159 4.527 0.001 0.000 0.329 165 F C 0.491 176.135 175.800 -0.259 0.000 1.091 165 F CA -1.080 56.842 58.000 -0.130 0.000 0.972 165 F CB 1.722 40.678 39.000 -0.073 0.000 1.150 165 F HN 0.432 nan 8.300 nan 0.000 0.467 166 V N 1.934 121.660 119.914 -0.313 0.000 2.607 166 V HA 0.582 4.703 4.120 0.001 0.000 0.289 166 V C -2.699 172.889 176.094 -0.843 0.000 1.053 166 V CA -2.379 59.546 62.300 -0.626 0.000 0.996 166 V CB 1.221 32.476 31.823 -0.946 0.000 0.995 166 V HN 0.525 nan 8.190 nan 0.000 0.476 167 P HA 0.266 nan 4.420 nan 0.000 0.276 167 P C -1.244 175.815 177.300 -0.402 0.000 1.264 167 P CA 0.284 63.167 63.100 -0.362 0.000 0.769 167 P CB 0.092 31.682 31.700 -0.183 0.000 0.840 168 W N 3.875 125.199 121.300 0.041 0.000 2.449 168 W HA 0.582 5.242 4.660 0.001 0.000 0.331 168 W C -0.132 176.409 176.519 0.036 0.000 1.119 168 W CA -0.777 56.597 57.345 0.049 0.000 1.240 168 W CB 1.084 30.587 29.460 0.071 0.000 1.251 168 W HN 0.147 nan 8.180 nan 0.000 0.576 169 L N 3.281 124.717 121.223 0.355 0.000 2.385 169 L HA 0.404 4.745 4.340 0.001 0.000 0.273 169 L C -0.734 176.236 176.870 0.167 0.000 0.990 169 L CA -1.363 53.596 54.840 0.198 0.000 0.821 169 L CB 1.453 43.605 42.059 0.154 0.000 1.279 169 L HN 0.285 nan 8.230 nan 0.000 0.412 170 L N 3.246 124.529 121.223 0.100 0.000 2.530 170 L HA 0.080 4.421 4.340 0.001 0.000 0.273 170 L C 1.206 178.105 176.870 0.050 0.000 1.141 170 L CA 0.887 55.751 54.840 0.038 0.000 0.905 170 L CB 1.106 43.176 42.059 0.018 0.000 1.202 170 L HN 0.794 nan 8.230 nan 0.000 0.473 171 S N 5.515 121.227 115.700 0.021 0.000 2.345 171 S HA 0.066 4.537 4.470 0.001 0.000 0.220 171 S C 0.258 174.972 174.600 0.189 0.000 1.031 171 S CA 1.106 59.365 58.200 0.098 0.000 0.996 171 S CB -0.110 63.144 63.200 0.090 0.000 0.882 171 S HN 0.718 nan 8.310 nan 0.000 0.445 172 F N -0.647 119.316 119.950 0.022 0.000 2.746 172 F HA 0.669 5.197 4.527 0.001 0.000 0.311 172 F C -1.313 174.493 175.800 0.009 0.000 1.135 172 F CA -1.316 56.694 58.000 0.017 0.000 0.954 172 F CB 0.981 39.992 39.000 0.018 0.000 1.276 172 F HN 0.024 nan 8.300 nan 0.000 0.440 173 K N 2.960 123.463 120.400 0.172 0.000 2.397 173 K HA 0.649 4.969 4.320 0.001 0.000 0.253 173 K C -1.678 175.077 176.600 0.258 0.000 0.932 173 K CA -0.852 55.475 56.287 0.066 0.000 0.795 173 K CB 2.071 34.580 32.500 0.016 0.000 1.159 173 K HN 1.003 nan 8.250 nan 0.000 0.424 174 R N 3.146 123.798 120.500 0.253 0.000 2.500 174 R HA 0.449 4.790 4.340 0.001 0.000 0.299 174 R C -0.892 175.493 176.300 0.141 0.000 1.038 174 R CA 0.240 56.475 56.100 0.226 0.000 0.903 174 R CB 1.292 31.773 30.300 0.301 0.000 1.177 174 R HN 0.963 nan 8.270 nan 0.000 0.455 175 G N 1.350 110.208 108.800 0.096 0.000 2.592 175 G HA2 -0.262 3.699 3.960 0.001 0.000 0.684 175 G HA3 -0.262 3.699 3.960 0.001 0.000 0.684 175 G C 0.292 175.229 174.900 0.063 0.000 1.291 175 G CA -0.172 44.972 45.100 0.075 0.000 0.891 175 G HN 0.613 nan 8.290 nan 0.000 0.544 176 S N -0.101 115.634 115.700 0.058 0.000 2.356 176 S HA 0.528 4.998 4.470 0.001 0.000 0.219 176 S C 1.767 176.403 174.600 0.059 0.000 1.036 176 S CA 1.925 60.155 58.200 0.050 0.000 0.965 176 S CB -0.509 62.718 63.200 0.045 0.000 0.864 176 S HN 2.385 nan 8.310 nan 0.000 0.471 177 A N 2.170 125.044 122.820 0.089 0.000 2.466 177 A HA 0.510 4.830 4.320 0.001 0.000 0.238 177 A C -0.030 177.616 177.584 0.102 0.000 1.074 177 A CA -0.354 51.759 52.037 0.127 0.000 0.774 177 A CB -0.695 18.446 19.000 0.236 0.000 1.015 177 A HN 0.852 nan 8.150 nan 0.000 0.498 178 L N 0.038 121.286 121.223 0.043 0.000 2.619 178 L HA -0.152 4.189 4.340 0.001 0.000 0.533 178 L C 0.117 176.958 176.870 -0.049 0.000 1.002 178 L CA 1.932 56.749 54.840 -0.038 0.000 1.266 178 L CB -1.463 40.596 42.059 0.000 0.000 1.549 178 L HN 1.118 nan 8.230 nan 0.000 0.778 179 E N 1.518 121.670 120.200 -0.080 0.000 2.412 179 E HA 0.585 4.935 4.350 0.001 0.000 0.279 179 E C -0.937 175.612 176.600 -0.086 0.000 0.984 179 E CA -1.148 55.211 56.400 -0.067 0.000 0.788 179 E CB 1.957 31.637 29.700 -0.034 0.000 1.277 179 E HN 0.464 nan 8.360 nan 0.000 0.455 180 E N 1.565 121.722 120.200 -0.071 0.000 2.223 180 E HA 0.090 4.440 4.350 0.001 0.000 0.282 180 E C -0.238 176.344 176.600 -0.029 0.000 1.046 180 E CA -0.236 56.129 56.400 -0.058 0.000 0.857 180 E CB 1.042 30.720 29.700 -0.037 0.000 1.055 180 E HN 0.461 nan 8.360 nan 0.000 0.409 181 K N 3.472 123.857 120.400 -0.025 0.000 3.215 181 K HA 0.076 4.396 4.320 0.001 0.000 0.171 181 K C -0.195 176.406 176.600 0.001 0.000 1.127 181 K CA 0.664 56.941 56.287 -0.017 0.000 1.421 181 K CB 0.327 32.810 32.500 -0.028 0.000 1.962 181 K HN 0.496 nan 8.250 nan 0.000 0.478 182 E N 1.212 121.413 120.200 0.002 0.000 2.490 182 E HA 0.170 4.521 4.350 0.001 0.000 0.232 182 E C -1.024 175.595 176.600 0.032 0.000 1.091 182 E CA -0.137 56.266 56.400 0.005 0.000 1.050 182 E CB 0.022 29.709 29.700 -0.021 0.000 1.342 182 E HN 0.522 nan 8.360 nan 0.000 0.454 183 N N 2.313 121.065 118.700 0.087 0.000 2.782 183 N HA -0.202 4.539 4.740 0.001 0.000 0.251 183 N C -1.313 174.366 175.510 0.282 0.000 1.101 183 N CA 1.442 54.614 53.050 0.204 0.000 0.764 183 N CB -0.592 37.977 38.487 0.136 0.000 1.122 183 N HN 0.463 nan 8.380 nan 0.000 0.561 184 K N -0.637 119.850 120.400 0.146 0.000 2.509 184 K HA 0.539 4.859 4.320 0.001 0.000 0.266 184 K C -0.600 176.008 176.600 0.012 0.000 0.987 184 K CA -1.001 55.367 56.287 0.134 0.000 0.868 184 K CB 1.436 33.993 32.500 0.095 0.000 1.421 184 K HN 0.035 nan 8.250 nan 0.000 0.444 185 I N 2.123 122.664 120.570 -0.048 0.000 2.352 185 I HA 0.110 4.281 4.170 0.001 0.000 0.290 185 I C -0.590 175.432 176.117 -0.158 0.000 1.036 185 I CA -0.935 60.250 61.300 -0.191 0.000 1.336 185 I CB 0.855 38.616 38.000 -0.399 0.000 1.407 185 I HN 0.367 nan 8.210 nan 0.000 0.497 186 L N 8.792 129.929 121.223 -0.144 0.000 2.272 186 L HA 0.409 4.750 4.340 0.001 0.000 0.289 186 L C -0.343 176.431 176.870 -0.161 0.000 1.032 186 L CA -0.292 54.471 54.840 -0.130 0.000 0.810 186 L CB 1.399 43.407 42.059 -0.085 0.000 1.205 186 L HN 0.267 nan 8.230 nan 0.000 0.422 187 V N 6.859 126.652 119.914 -0.201 0.000 2.470 187 V HA 0.236 4.357 4.120 0.001 0.000 0.276 187 V C 1.076 177.108 176.094 -0.105 0.000 1.040 187 V CA -0.284 61.876 62.300 -0.232 0.000 1.008 187 V CB 0.720 32.346 31.823 -0.328 0.000 0.990 187 V HN 0.764 nan 8.190 nan 0.000 0.477 188 K N 2.776 123.155 120.400 -0.035 0.000 2.354 188 K HA 0.262 4.583 4.320 0.001 0.000 0.194 188 K C 0.234 176.864 176.600 0.049 0.000 1.045 188 K CA 0.405 56.696 56.287 0.006 0.000 1.026 188 K CB 0.693 33.202 32.500 0.015 0.000 0.866 188 K HN 0.719 nan 8.250 nan 0.000 0.530 189 E N 1.157 121.425 120.200 0.114 0.000 2.265 189 E HA 0.074 4.424 4.350 0.001 0.000 0.262 189 E C -0.881 175.853 176.600 0.223 0.000 0.889 189 E CA -0.345 56.141 56.400 0.143 0.000 0.789 189 E CB 1.930 31.716 29.700 0.143 0.000 1.221 189 E HN -0.078 nan 8.360 nan 0.000 0.414 190 T N 1.475 116.116 114.554 0.146 0.000 2.940 190 T HA 0.472 4.823 4.350 0.001 0.000 0.309 190 T C 0.455 175.269 174.700 0.190 0.000 1.056 190 T CA 0.752 62.948 62.100 0.160 0.000 1.137 190 T CB 0.570 69.487 68.868 0.081 0.000 0.976 190 T HN 0.704 nan 8.240 nan 0.000 0.547 191 G N 2.533 111.478 108.800 0.242 0.000 2.336 191 G HA2 0.352 4.312 3.960 0.001 0.000 0.286 191 G HA3 0.352 4.312 3.960 0.001 0.000 0.286 191 G C -2.019 172.887 174.900 0.010 0.000 1.269 191 G CA -0.976 44.172 45.100 0.081 0.000 0.873 191 G HN 0.672 nan 8.290 nan 0.000 0.494 192 Y N -0.281 119.969 120.300 -0.084 0.000 2.323 192 Y HA 0.743 5.293 4.550 0.001 0.000 0.331 192 Y C -0.212 175.580 175.900 -0.180 0.000 1.092 192 Y CA -0.104 58.008 58.100 0.019 0.000 1.150 192 Y CB 1.455 39.924 38.460 0.015 0.000 1.200 192 Y HN 0.352 nan 8.280 nan 0.000 0.472 193 F N 2.811 122.891 119.950 0.217 0.000 2.565 193 F HA 0.350 4.877 4.527 0.001 0.000 0.313 193 F C -0.888 175.069 175.800 0.261 0.000 1.091 193 F CA -1.379 56.741 58.000 0.199 0.000 0.915 193 F CB 1.303 40.361 39.000 0.097 0.000 1.208 193 F HN 0.267 nan 8.300 nan 0.000 0.453 194 F N 4.764 124.897 119.950 0.304 0.000 2.411 194 F HA 0.699 5.226 4.527 0.001 0.000 0.355 194 F C -0.822 175.146 175.800 0.279 0.000 1.117 194 F CA -1.004 57.140 58.000 0.240 0.000 1.139 194 F CB 0.254 39.365 39.000 0.184 0.000 1.120 194 F HN 0.261 nan 8.300 nan 0.000 0.493 195 I N 7.975 128.344 120.570 -0.336 0.000 2.433 195 I HA 0.346 4.517 4.170 0.001 0.000 0.292 195 I C -1.280 174.566 176.117 -0.452 0.000 1.001 195 I CA -1.069 60.072 61.300 -0.266 0.000 1.119 195 I CB 1.643 39.677 38.000 0.056 0.000 1.289 195 I HN 0.576 nan 8.210 nan 0.000 0.438 196 Y N 3.103 123.162 120.300 -0.402 0.000 2.524 196 Y HA 0.940 5.491 4.550 0.001 0.000 0.347 196 Y C -0.461 175.384 175.900 -0.090 0.000 1.005 196 Y CA -1.484 56.380 58.100 -0.393 0.000 1.025 196 Y CB 1.790 40.044 38.460 -0.342 0.000 1.275 196 Y HN 0.581 nan 8.280 nan 0.000 0.460 197 G N 1.907 110.627 108.800 -0.134 0.000 2.766 197 G HA2 0.503 4.464 3.960 0.001 0.000 0.297 197 G HA3 0.503 4.464 3.960 0.001 0.000 0.297 197 G C -2.492 172.327 174.900 -0.134 0.000 1.431 197 G CA -0.935 44.141 45.100 -0.040 0.000 1.042 197 G HN 0.882 nan 8.290 nan 0.000 0.542 198 Q N 0.373 119.923 119.800 -0.417 0.000 2.359 198 Q HA 0.711 5.051 4.340 0.001 0.000 0.274 198 Q C -1.875 173.768 176.000 -0.594 0.000 1.074 198 Q CA -0.959 54.572 55.803 -0.454 0.000 0.810 198 Q CB 3.216 31.635 28.738 -0.533 0.000 1.342 198 Q HN 1.045 nan 8.270 nan 0.000 0.427 199 V N 3.901 123.460 119.914 -0.592 0.000 2.888 199 V HA 0.578 4.698 4.120 0.001 0.000 0.309 199 V C -2.004 173.679 176.094 -0.684 0.000 1.114 199 V CA -0.894 61.008 62.300 -0.664 0.000 0.940 199 V CB 1.952 33.243 31.823 -0.886 0.000 1.021 199 V HN 0.821 nan 8.190 nan 0.000 0.426 200 L N 7.355 128.281 121.223 -0.496 0.000 2.268 200 L HA 0.586 4.926 4.340 0.001 0.000 0.289 200 L C -1.110 175.513 176.870 -0.412 0.000 1.064 200 L CA -0.086 54.548 54.840 -0.343 0.000 0.824 200 L CB 0.155 42.128 42.059 -0.143 0.000 1.202 200 L HN 0.692 nan 8.230 nan 0.000 0.433 201 Y N 3.255 123.533 120.300 -0.037 0.000 2.359 201 Y HA 0.298 4.848 4.550 0.001 0.000 0.334 201 Y C 1.480 177.366 175.900 -0.023 0.000 1.058 201 Y CA -0.082 57.995 58.100 -0.038 0.000 1.244 201 Y CB 1.221 39.660 38.460 -0.034 0.000 1.187 201 Y HN 0.663 nan 8.280 nan 0.000 0.510 202 T N 1.224 115.843 114.554 0.108 0.000 3.200 202 T HA 0.058 4.409 4.350 0.001 0.000 0.284 202 T C -0.454 174.284 174.700 0.063 0.000 1.009 202 T CA -0.281 61.856 62.100 0.062 0.000 0.907 202 T CB -0.458 68.423 68.868 0.021 0.000 1.120 202 T HN 0.623 nan 8.240 nan 0.000 0.534 203 D N 1.715 122.169 120.400 0.089 0.000 2.253 203 D HA 0.219 4.860 4.640 0.001 0.000 0.249 203 D C 0.785 177.112 176.300 0.045 0.000 1.049 203 D CA -0.480 53.555 54.000 0.059 0.000 0.929 203 D CB 1.544 42.379 40.800 0.059 0.000 1.176 203 D HN 0.394 nan 8.370 nan 0.000 0.437 204 K N 0.319 120.742 120.400 0.037 0.000 2.493 204 K HA 0.132 4.453 4.320 0.001 0.000 0.207 204 K C 0.367 176.997 176.600 0.050 0.000 1.033 204 K CA -0.569 55.740 56.287 0.037 0.000 1.161 204 K CB -0.214 32.306 32.500 0.033 0.000 0.873 204 K HN 0.344 nan 8.250 nan 0.000 0.491 205 T N -1.324 113.264 114.554 0.057 0.000 2.898 205 T HA -0.018 4.333 4.350 0.001 0.000 0.301 205 T C 1.381 176.180 174.700 0.165 0.000 1.049 205 T CA -0.502 61.674 62.100 0.127 0.000 1.095 205 T CB 0.256 69.209 68.868 0.142 0.000 0.976 205 T HN 0.418 nan 8.240 nan 0.000 0.539 206 Y N 1.582 121.863 120.300 -0.031 0.000 2.133 206 Y HA 0.004 4.554 4.550 0.001 0.000 0.279 206 Y C 0.613 176.486 175.900 -0.044 0.000 1.209 206 Y CA 0.504 58.585 58.100 -0.031 0.000 1.152 206 Y CB -0.493 37.951 38.460 -0.027 0.000 0.961 206 Y HN 0.935 nan 8.280 nan 0.000 0.512 207 A N 0.846 123.232 122.820 -0.723 0.000 2.547 207 A HA 0.675 4.996 4.320 0.001 0.000 0.297 207 A C -0.932 176.332 177.584 -0.532 0.000 1.056 207 A CA -1.026 50.593 52.037 -0.698 0.000 0.688 207 A CB 1.409 19.832 19.000 -0.962 0.000 1.282 207 A HN 0.215 nan 8.150 nan 0.000 0.400 208 M N 0.579 119.888 119.600 -0.484 0.000 2.727 208 M HA 0.875 5.356 4.480 0.001 0.000 0.300 208 M C 0.334 176.146 176.300 -0.813 0.000 1.246 208 M CA -0.121 54.771 55.300 -0.680 0.000 0.835 208 M CB 1.802 33.865 32.600 -0.895 0.000 1.755 208 M HN 1.662 nan 8.290 nan 0.000 0.473 209 G N 0.254 108.482 108.800 -0.954 0.000 2.316 209 G HA2 0.477 4.437 3.960 0.001 0.000 0.296 209 G HA3 0.477 4.437 3.960 0.001 0.000 0.296 209 G C -1.884 173.001 174.900 -0.024 0.000 1.399 209 G CA -0.772 44.080 45.100 -0.414 0.000 0.833 209 G HN 1.026 nan 8.290 nan 0.000 0.565 210 H N -1.392 117.662 119.070 -0.026 0.000 2.907 210 H HA 0.803 5.359 4.556 0.001 0.000 0.361 210 H C -1.339 173.910 175.328 -0.132 0.000 1.194 210 H CA -1.259 54.739 56.048 -0.084 0.000 1.152 210 H CB 1.530 31.274 29.762 -0.030 0.000 1.867 210 H HN 0.549 nan 8.280 nan 0.000 0.561 211 L N 1.793 122.928 121.223 -0.147 0.000 2.333 211 L HA 0.456 4.796 4.340 0.001 0.000 0.280 211 L C -0.105 176.682 176.870 -0.139 0.000 1.004 211 L CA -0.731 53.997 54.840 -0.186 0.000 0.820 211 L CB 2.009 43.942 42.059 -0.210 0.000 1.247 211 L HN 0.431 nan 8.230 nan 0.000 0.416 212 I N 3.474 123.981 120.570 -0.105 0.000 2.291 212 I HA 0.231 4.401 4.170 0.001 0.000 0.290 212 I C -0.090 175.980 176.117 -0.079 0.000 1.050 212 I CA -0.125 61.144 61.300 -0.053 0.000 1.245 212 I CB 0.871 38.945 38.000 0.123 0.000 1.405 212 I HN 0.661 nan 8.210 nan 0.000 0.478 213 Q N 5.980 125.749 119.800 -0.051 0.000 2.248 213 Q HA 0.552 4.892 4.340 0.001 0.000 0.263 213 Q C -0.359 175.627 176.000 -0.024 0.000 1.007 213 Q CA -0.953 54.821 55.803 -0.049 0.000 0.877 213 Q CB 2.569 31.302 28.738 -0.008 0.000 1.315 213 Q HN 0.472 nan 8.270 nan 0.000 0.454 214 R N 1.505 121.972 120.500 -0.055 0.000 2.343 214 R HA 0.257 4.598 4.340 0.001 0.000 0.320 214 R C -1.068 175.207 176.300 -0.041 0.000 0.956 214 R CA -0.460 55.605 56.100 -0.058 0.000 0.836 214 R CB 0.925 31.170 30.300 -0.092 0.000 1.151 214 R HN 0.444 nan 8.270 nan 0.000 0.450 215 K N 4.726 125.104 120.400 -0.037 0.000 2.266 215 K HA 0.180 4.500 4.320 0.001 0.000 0.274 215 K C -0.660 175.902 176.600 -0.062 0.000 1.090 215 K CA -0.370 55.896 56.287 -0.035 0.000 0.925 215 K CB 0.719 33.203 32.500 -0.026 0.000 1.225 215 K HN 0.468 nan 8.250 nan 0.000 0.458 216 K N 2.163 122.527 120.400 -0.060 0.000 2.270 216 K HA 0.031 4.351 4.320 0.001 0.000 0.276 216 K C 1.288 177.827 176.600 -0.103 0.000 1.023 216 K CA -0.359 55.881 56.287 -0.078 0.000 0.955 216 K CB 1.280 33.755 32.500 -0.042 0.000 0.975 216 K HN 0.382 nan 8.250 nan 0.000 0.471 217 V N -1.117 118.688 119.914 -0.181 0.000 2.878 217 V HA 0.003 4.123 4.120 0.001 0.000 0.250 217 V C 0.481 176.494 176.094 -0.134 0.000 1.075 217 V CA 0.706 62.875 62.300 -0.218 0.000 1.096 217 V CB -0.476 31.125 31.823 -0.370 0.000 0.724 217 V HN 0.557 nan 8.190 nan 0.000 0.467 218 H N -0.027 119.007 119.070 -0.060 0.000 2.469 218 H HA 0.855 5.412 4.556 0.001 0.000 0.342 218 H C -0.777 174.417 175.328 -0.224 0.000 1.115 218 H CA -0.970 55.001 56.048 -0.129 0.000 1.204 218 H CB 1.994 31.798 29.762 0.070 0.000 1.492 218 H HN 0.148 nan 8.280 nan 0.000 0.499 219 V N 3.544 123.197 119.914 -0.435 0.000 2.971 219 V HA 0.455 4.575 4.120 0.001 0.000 0.309 219 V C -1.023 174.615 176.094 -0.761 0.000 1.130 219 V CA -0.774 61.314 62.300 -0.354 0.000 0.964 219 V CB 2.192 33.909 31.823 -0.178 0.000 1.029 219 V HN 0.540 nan 8.190 nan 0.000 0.427 220 F N 0.823 120.785 119.950 0.020 0.000 2.588 220 F HA 0.789 5.317 4.527 0.001 0.000 0.310 220 F C 0.928 176.732 175.800 0.006 0.000 1.082 220 F CA 0.349 58.354 58.000 0.009 0.000 0.929 220 F CB 2.065 41.068 39.000 0.005 0.000 1.254 220 F HN 0.923 nan 8.300 nan 0.000 0.455 221 G N 1.886 110.795 108.800 0.183 0.000 2.594 221 G HA2 -0.321 3.639 3.960 0.001 0.000 0.297 221 G HA3 -0.321 3.639 3.960 0.001 0.000 0.297 221 G C 0.460 175.396 174.900 0.059 0.000 1.273 221 G CA 0.665 45.827 45.100 0.103 0.000 0.974 221 G HN 0.648 nan 8.290 nan 0.000 0.552 222 D N 1.888 122.317 120.400 0.049 0.000 2.363 222 D HA 0.105 4.746 4.640 0.001 0.000 0.220 222 D C 1.322 177.638 176.300 0.027 0.000 0.994 222 D CA 0.812 54.830 54.000 0.030 0.000 0.890 222 D CB -0.029 40.785 40.800 0.025 0.000 0.906 222 D HN 0.622 nan 8.370 nan 0.000 0.530 223 E N 0.320 120.545 120.200 0.041 0.000 2.422 223 E HA 0.106 4.457 4.350 0.001 0.000 0.260 223 E C -0.201 176.408 176.600 0.016 0.000 1.108 223 E CA -0.486 55.934 56.400 0.034 0.000 0.943 223 E CB 0.845 30.579 29.700 0.057 0.000 0.961 223 E HN -0.070 nan 8.360 nan 0.000 0.443 224 L N 1.418 122.647 121.223 0.009 0.000 2.399 224 L HA 0.022 4.363 4.340 0.001 0.000 0.266 224 L C 1.545 178.410 176.870 -0.009 0.000 1.114 224 L CA 0.497 55.336 54.840 -0.002 0.000 0.804 224 L CB 1.290 43.350 42.059 0.002 0.000 1.146 224 L HN 0.643 nan 8.230 nan 0.000 0.451 225 S N 1.440 117.129 115.700 -0.018 0.000 2.406 225 S HA -0.004 4.467 4.470 0.001 0.000 0.228 225 S C 0.544 175.133 174.600 -0.018 0.000 1.020 225 S CA 0.251 58.435 58.200 -0.026 0.000 0.965 225 S CB -0.206 62.973 63.200 -0.034 0.000 0.798 225 S HN 0.337 nan 8.310 nan 0.000 0.488 226 L N 3.029 124.250 121.223 -0.004 0.000 2.298 226 L HA 0.660 5.000 4.340 0.001 0.000 0.284 226 L C -0.753 176.118 176.870 0.001 0.000 1.013 226 L CA -0.771 54.073 54.840 0.006 0.000 0.824 226 L CB 1.747 43.828 42.059 0.036 0.000 1.221 226 L HN 0.259 nan 8.230 nan 0.000 0.418 227 V N 1.351 121.252 119.914 -0.021 0.000 2.823 227 V HA 0.770 4.890 4.120 0.001 0.000 0.312 227 V C -0.068 175.982 176.094 -0.073 0.000 1.072 227 V CA -0.223 62.054 62.300 -0.039 0.000 0.937 227 V CB 1.605 33.400 31.823 -0.047 0.000 1.013 227 V HN 0.829 nan 8.190 nan 0.000 0.430 228 T N 2.691 117.193 114.554 -0.087 0.000 2.771 228 T HA 0.478 4.828 4.350 0.001 0.000 0.291 228 T C 0.649 175.203 174.700 -0.243 0.000 0.954 228 T CA -0.446 61.571 62.100 -0.138 0.000 1.045 228 T CB 1.164 69.967 68.868 -0.109 0.000 0.917 228 T HN 0.525 nan 8.240 nan 0.000 0.484 229 L N 3.121 124.096 121.223 -0.414 0.000 2.034 229 L HA 0.423 4.763 4.340 0.001 0.000 0.203 229 L C 0.317 176.534 176.870 -1.088 0.000 1.074 229 L CA 1.325 55.641 54.840 -0.875 0.000 0.748 229 L CB -0.900 40.409 42.059 -1.249 0.000 0.905 229 L HN 0.767 nan 8.230 nan 0.000 0.439 230 F N -1.263 118.651 119.950 -0.060 0.000 2.613 230 F HA 0.619 5.146 4.527 0.001 0.000 0.314 230 F C 0.114 175.826 175.800 -0.147 0.000 1.075 230 F CA -1.227 56.722 58.000 -0.085 0.000 0.945 230 F CB 1.382 40.330 39.000 -0.087 0.000 1.310 230 F HN -0.145 nan 8.300 nan 0.000 0.467 231 R N 0.116 120.626 120.500 0.016 0.000 2.808 231 R HA 0.877 5.218 4.340 0.001 0.000 0.272 231 R C -2.121 174.068 176.300 -0.184 0.000 0.995 231 R CA -0.664 55.346 56.100 -0.150 0.000 0.917 231 R CB 1.607 31.827 30.300 -0.133 0.000 1.217 231 R HN 0.778 nan 8.270 nan 0.000 0.471 232 c N 2.101 120.500 118.600 -0.335 0.000 2.507 232 c HA 0.777 5.348 4.570 0.001 0.000 0.319 232 c C -1.014 172.991 174.090 -0.142 0.000 1.208 232 c CA -0.453 55.742 56.329 -0.225 0.000 1.619 232 c CB 1.115 43.432 42.510 -0.322 0.000 2.230 232 c HN 0.783 nan 8.230 nan 0.000 0.492 233 I N 4.011 124.530 120.570 -0.084 0.000 2.656 233 I HA 0.625 4.795 4.170 0.001 0.000 0.292 233 I C -1.052 175.011 176.117 -0.091 0.000 1.144 233 I CA 0.182 61.405 61.300 -0.129 0.000 1.038 233 I CB 1.934 39.851 38.000 -0.138 0.000 1.244 233 I HN 0.709 nan 8.210 nan 0.000 0.420 234 Q N 4.929 124.643 119.800 -0.143 0.000 2.289 234 Q HA 0.517 4.858 4.340 0.001 0.000 0.270 234 Q C -1.491 174.423 176.000 -0.143 0.000 1.038 234 Q CA -0.563 55.190 55.803 -0.083 0.000 0.812 234 Q CB 1.656 30.407 28.738 0.022 0.000 1.300 234 Q HN 0.630 nan 8.270 nan 0.000 0.427 235 N N 3.336 121.975 118.700 -0.102 0.000 2.518 235 N HA 0.275 5.016 4.740 0.001 0.000 0.266 235 N C -0.609 174.864 175.510 -0.061 0.000 1.196 235 N CA 0.312 53.297 53.050 -0.110 0.000 0.947 235 N CB 0.592 39.044 38.487 -0.059 0.000 1.098 235 N HN 0.548 nan 8.380 nan 0.000 0.450 236 M N 2.515 122.080 119.600 -0.057 0.000 2.436 236 M HA 0.451 4.932 4.480 0.001 0.000 0.331 236 M C -2.039 174.269 176.300 0.014 0.000 1.135 236 M CA -1.995 53.299 55.300 -0.011 0.000 0.987 236 M CB 1.337 33.930 32.600 -0.012 0.000 1.687 236 M HN 0.279 nan 8.290 nan 0.000 0.445 237 P HA 0.256 nan 4.420 nan 0.000 0.279 237 P C 0.092 177.409 177.300 0.028 0.000 1.276 237 P CA -0.198 62.917 63.100 0.025 0.000 0.801 237 P CB 1.339 33.053 31.700 0.023 0.000 1.127 238 E N -0.360 119.856 120.200 0.026 0.000 2.072 238 E HA -0.028 4.323 4.350 0.001 0.000 0.190 238 E C 0.890 177.504 176.600 0.022 0.000 0.982 238 E CA 1.425 57.840 56.400 0.025 0.000 0.803 238 E CB -0.505 29.208 29.700 0.021 0.000 0.755 238 E HN 0.646 nan 8.360 nan 0.000 0.453 239 T N -1.707 112.859 114.554 0.020 0.000 2.912 239 T HA 0.376 4.727 4.350 0.001 0.000 0.288 239 T C 0.406 175.118 174.700 0.020 0.000 1.030 239 T CA -0.831 61.280 62.100 0.019 0.000 1.020 239 T CB 1.800 70.677 68.868 0.016 0.000 1.056 239 T HN -0.018 nan 8.240 nan 0.000 0.480 240 L N 0.257 121.491 121.223 0.019 0.000 3.739 240 L HA -0.074 4.266 4.340 0.001 0.000 0.442 240 L C -1.919 174.966 176.870 0.025 0.000 1.241 240 L CA 0.154 55.007 54.840 0.020 0.000 0.819 240 L CB -2.482 39.588 42.059 0.018 0.000 1.679 240 L HN 0.747 nan 8.230 nan 0.000 0.889 241 P HA 0.049 nan 4.420 nan 0.000 0.263 241 P C 0.098 177.423 177.300 0.042 0.000 1.195 241 P CA 0.508 63.630 63.100 0.037 0.000 0.762 241 P CB 0.557 32.282 31.700 0.041 0.000 0.799 242 N N 2.853 121.581 118.700 0.046 0.000 2.824 242 N HA 0.160 4.901 4.740 0.001 0.000 0.224 242 N C -1.330 174.212 175.510 0.053 0.000 1.418 242 N CA -0.367 52.709 53.050 0.044 0.000 0.743 242 N CB 0.224 38.730 38.487 0.031 0.000 1.395 242 N HN 0.363 nan 8.380 nan 0.000 0.548 243 N N 0.301 119.049 118.700 0.079 0.000 2.346 243 N HA 0.296 5.036 4.740 0.001 0.000 0.289 243 N C -0.987 174.586 175.510 0.105 0.000 1.027 243 N CA -0.636 52.472 53.050 0.096 0.000 0.864 243 N CB 1.567 40.123 38.487 0.115 0.000 1.370 243 N HN 0.270 nan 8.380 nan 0.000 0.481 244 S N 0.633 116.376 115.700 0.072 0.000 2.617 244 S HA 0.585 5.056 4.470 0.001 0.000 0.283 244 S C -0.533 174.137 174.600 0.117 0.000 1.189 244 S CA -0.638 57.583 58.200 0.034 0.000 1.036 244 S CB 1.472 64.692 63.200 0.034 0.000 1.014 244 S HN 0.584 nan 8.310 nan 0.000 0.522 245 c N 3.170 121.850 118.600 0.133 0.000 2.481 245 c HA 0.709 5.279 4.570 0.001 0.000 0.324 245 c C -1.295 172.970 174.090 0.292 0.000 1.170 245 c CA -0.639 55.843 56.329 0.254 0.000 1.361 245 c CB 0.162 42.922 42.510 0.418 0.000 1.977 245 c HN 0.983 nan 8.230 nan 0.000 0.459 246 Y N 4.041 124.417 120.300 0.126 0.000 2.446 246 Y HA 0.732 5.283 4.550 0.001 0.000 0.345 246 Y C -0.274 175.683 175.900 0.094 0.000 0.984 246 Y CA -0.007 58.162 58.100 0.116 0.000 1.058 246 Y CB 1.664 40.188 38.460 0.108 0.000 1.220 246 Y HN 0.668 nan 8.280 nan 0.000 0.455 247 S N 3.745 119.240 115.700 -0.341 0.000 2.537 247 S HA 0.912 5.382 4.470 0.001 0.000 0.270 247 S C -1.742 172.553 174.600 -0.508 0.000 1.142 247 S CA -0.036 58.025 58.200 -0.231 0.000 0.870 247 S CB 1.251 64.373 63.200 -0.130 0.000 1.112 247 S HN 1.223 nan 8.310 nan 0.000 0.466 248 A N 1.795 124.374 122.820 -0.402 0.000 2.606 248 A HA 1.014 5.334 4.320 0.001 0.000 0.293 248 A C -0.111 176.935 177.584 -0.897 0.000 1.082 248 A CA -0.197 51.472 52.037 -0.613 0.000 0.685 248 A CB 1.263 20.039 19.000 -0.374 0.000 1.284 248 A HN 1.639 nan 8.150 nan 0.000 0.408 249 G N -0.644 107.400 108.800 -1.260 0.000 2.559 249 G HA2 0.571 4.531 3.960 0.001 0.000 0.291 249 G HA3 0.571 4.531 3.960 0.001 0.000 0.291 249 G C -1.599 173.151 174.900 -0.249 0.000 1.424 249 G CA -0.567 43.895 45.100 -1.064 0.000 0.786 249 G HN 0.758 nan 8.290 nan 0.000 0.485 250 I N 0.444 121.132 120.570 0.197 0.000 2.493 250 I HA 0.717 4.888 4.170 0.001 0.000 0.298 250 I C 0.272 176.659 176.117 0.450 0.000 0.998 250 I CA -0.799 60.723 61.300 0.370 0.000 1.137 250 I CB 1.973 40.181 38.000 0.346 0.000 1.310 250 I HN 0.794 nan 8.210 nan 0.000 0.445 251 A N 5.015 128.073 122.820 0.397 0.000 2.589 251 A HA 0.506 4.827 4.320 0.001 0.000 0.296 251 A C -1.166 176.510 177.584 0.154 0.000 1.062 251 A CA -0.763 51.429 52.037 0.259 0.000 0.686 251 A CB 1.718 20.826 19.000 0.180 0.000 1.282 251 A HN 0.692 nan 8.150 nan 0.000 0.404 252 K N 1.776 122.148 120.400 -0.046 0.000 2.248 252 K HA 0.547 4.867 4.320 0.001 0.000 0.281 252 K C -1.216 175.333 176.600 -0.084 0.000 1.054 252 K CA -0.430 55.694 56.287 -0.272 0.000 0.903 252 K CB 0.310 32.450 32.500 -0.599 0.000 1.077 252 K HN 0.470 nan 8.250 nan 0.000 0.474 253 L N 3.213 124.445 121.223 0.013 0.000 2.330 253 L HA 0.431 4.772 4.340 0.001 0.000 0.271 253 L C 0.032 176.891 176.870 -0.018 0.000 1.013 253 L CA -0.449 54.358 54.840 -0.054 0.000 0.816 253 L CB 1.584 43.508 42.059 -0.225 0.000 1.287 253 L HN 0.696 nan 8.230 nan 0.000 0.435 254 E N 0.465 120.631 120.200 -0.057 0.000 2.214 254 E HA 0.223 4.573 4.350 0.001 0.000 0.274 254 E C -0.706 175.852 176.600 -0.070 0.000 0.977 254 E CA -0.775 55.603 56.400 -0.036 0.000 0.827 254 E CB 1.734 31.408 29.700 -0.044 0.000 1.130 254 E HN 0.498 nan 8.360 nan 0.000 0.394 255 E N 0.703 120.886 120.200 -0.027 0.000 2.558 255 E HA -0.019 4.331 4.350 0.001 0.000 0.255 255 E C 0.547 177.090 176.600 -0.095 0.000 0.968 255 E CA 1.057 57.435 56.400 -0.037 0.000 0.939 255 E CB 0.065 29.768 29.700 0.005 0.000 0.921 255 E HN 0.759 nan 8.360 nan 0.000 0.477 256 G N 4.203 112.942 108.800 -0.103 0.000 2.278 256 G HA2 -0.200 3.760 3.960 0.001 0.000 0.210 256 G HA3 -0.200 3.760 3.960 0.001 0.000 0.210 256 G C -0.097 174.720 174.900 -0.139 0.000 1.000 256 G CA 0.007 45.035 45.100 -0.122 0.000 0.635 256 G HN 0.643 nan 8.290 nan 0.000 0.495 257 D N 1.507 121.813 120.400 -0.156 0.000 2.368 257 D HA 0.514 5.155 4.640 0.001 0.000 0.240 257 D C 0.539 176.754 176.300 -0.142 0.000 1.169 257 D CA 0.550 54.460 54.000 -0.151 0.000 0.906 257 D CB 0.755 41.458 40.800 -0.161 0.000 1.187 257 D HN 0.555 nan 8.370 nan 0.000 0.435 258 E N 0.129 120.261 120.200 -0.114 0.000 2.317 258 E HA 0.506 4.857 4.350 0.001 0.000 0.270 258 E C -0.739 175.824 176.600 -0.063 0.000 0.885 258 E CA -0.707 55.638 56.400 -0.091 0.000 0.760 258 E CB 2.036 31.703 29.700 -0.056 0.000 1.227 258 E HN 0.183 nan 8.360 nan 0.000 0.434 259 L N 2.588 123.788 121.223 -0.039 0.000 2.346 259 L HA 0.449 4.790 4.340 0.001 0.000 0.276 259 L C -0.452 176.562 176.870 0.240 0.000 1.006 259 L CA -0.632 54.249 54.840 0.068 0.000 0.817 259 L CB 1.606 43.669 42.059 0.007 0.000 1.272 259 L HN 0.524 nan 8.230 nan 0.000 0.421 260 Q N 3.293 123.235 119.800 0.236 0.000 2.416 260 Q HA 0.639 4.979 4.340 0.001 0.000 0.281 260 Q C -1.741 174.212 176.000 -0.077 0.000 1.067 260 Q CA -0.905 55.016 55.803 0.197 0.000 0.809 260 Q CB 3.051 31.905 28.738 0.193 0.000 1.418 260 Q HN 0.620 nan 8.270 nan 0.000 0.411 261 L N 1.995 123.062 121.223 -0.260 0.000 2.280 261 L HA 0.854 5.195 4.340 0.001 0.000 0.287 261 L C -1.312 175.497 176.870 -0.102 0.000 1.023 261 L CA -0.453 54.161 54.840 -0.376 0.000 0.819 261 L CB 1.263 42.917 42.059 -0.674 0.000 1.212 261 L HN 0.903 nan 8.230 nan 0.000 0.420 262 A N 6.294 128.983 122.820 -0.218 0.000 2.355 262 A HA 0.715 5.035 4.320 0.001 0.000 0.317 262 A C -0.842 176.422 177.584 -0.534 0.000 1.094 262 A CA -0.565 51.141 52.037 -0.550 0.000 0.764 262 A CB 1.068 19.687 19.000 -0.635 0.000 1.230 262 A HN 0.699 nan 8.150 nan 0.000 0.448 263 I N 3.091 123.306 120.570 -0.591 0.000 2.328 263 I HA 0.278 4.448 4.170 0.001 0.000 0.287 263 I C -2.155 173.702 176.117 -0.434 0.000 1.012 263 I CA -2.027 59.062 61.300 -0.352 0.000 1.195 263 I CB 2.194 40.098 38.000 -0.161 0.000 1.350 263 I HN 0.374 nan 8.210 nan 0.000 0.464 264 P HA 0.119 nan 4.420 nan 0.000 0.231 264 P C -0.656 176.651 177.300 0.012 0.000 1.756 264 P CA 0.023 63.026 63.100 -0.163 0.000 0.990 264 P CB -0.151 31.474 31.700 -0.125 0.000 1.973 265 R N 0.369 120.881 120.500 0.021 0.000 2.604 265 R HA 0.245 4.586 4.340 0.001 0.000 0.261 265 R C -1.192 175.127 176.300 0.032 0.000 1.080 265 R CA -0.492 55.622 56.100 0.025 0.000 0.917 265 R CB 1.167 31.457 30.300 -0.017 0.000 1.252 265 R HN -0.046 nan 8.270 nan 0.000 0.456 266 E N 2.571 122.793 120.200 0.036 0.000 2.257 266 E HA 0.182 4.533 4.350 0.001 0.000 0.278 266 E C -0.710 175.901 176.600 0.018 0.000 1.049 266 E CA -0.146 56.273 56.400 0.031 0.000 0.876 266 E CB 0.411 30.127 29.700 0.026 0.000 1.035 266 E HN 0.661 nan 8.360 nan 0.000 0.419 267 N N 2.286 120.995 118.700 0.014 0.000 2.641 267 N HA -0.275 4.465 4.740 0.001 0.000 0.267 267 N C 0.450 175.963 175.510 0.005 0.000 1.087 267 N CA 0.438 53.492 53.050 0.007 0.000 0.731 267 N CB -0.875 37.617 38.487 0.008 0.000 0.886 267 N HN 0.689 nan 8.380 nan 0.000 0.547 268 A N 1.132 123.951 122.820 -0.003 0.000 1.882 268 A HA -0.236 4.085 4.320 0.001 0.000 0.220 268 A C 1.252 178.857 177.584 0.035 0.000 1.253 268 A CA 2.462 54.507 52.037 0.013 0.000 0.664 268 A CB -0.255 18.751 19.000 0.010 0.000 0.838 268 A HN 0.846 nan 8.150 nan 0.000 0.460 269 Q N -1.895 117.916 119.800 0.018 0.000 2.232 269 Q HA -0.067 4.274 4.340 0.001 0.000 0.281 269 Q C -0.349 175.669 176.000 0.030 0.000 1.215 269 Q CA 0.900 56.716 55.803 0.020 0.000 0.593 269 Q CB -2.050 26.708 28.738 0.033 0.000 0.961 269 Q HN 1.053 nan 8.270 nan 0.000 0.341 270 I N -4.079 116.478 120.570 -0.023 0.000 3.861 270 I HA 0.767 4.938 4.170 0.001 0.000 0.262 270 I C 0.861 176.922 176.117 -0.093 0.000 1.269 270 I CA -0.270 60.980 61.300 -0.085 0.000 1.140 270 I CB 1.306 39.202 38.000 -0.173 0.000 1.424 270 I HN 0.095 nan 8.210 nan 0.000 0.527 271 S N -0.791 114.830 115.700 -0.133 0.000 2.499 271 S HA 0.254 4.725 4.470 0.001 0.000 0.225 271 S C 1.230 175.788 174.600 -0.070 0.000 1.050 271 S CA 0.037 58.187 58.200 -0.084 0.000 0.928 271 S CB -0.199 62.957 63.200 -0.073 0.000 0.803 271 S HN 0.631 nan 8.310 nan 0.000 0.506 272 L N 1.301 122.465 121.223 -0.098 0.000 4.813 272 L HA -0.201 4.140 4.340 0.001 0.000 0.434 272 L C -0.406 176.456 176.870 -0.013 0.000 1.106 272 L CA 0.848 55.641 54.840 -0.079 0.000 0.991 272 L CB -2.574 39.439 42.059 -0.077 0.000 2.005 272 L HN 0.382 nan 8.230 nan 0.000 0.817 273 D N 0.129 120.535 120.400 0.009 0.000 2.336 273 D HA 0.430 5.070 4.640 0.001 0.000 0.249 273 D C 1.627 177.992 176.300 0.109 0.000 1.213 273 D CA 0.893 54.923 54.000 0.049 0.000 0.870 273 D CB 1.238 42.065 40.800 0.044 0.000 1.076 273 D HN 0.247 nan 8.370 nan 0.000 0.483 274 G N 3.337 112.211 108.800 0.123 0.000 2.581 274 G HA2 -0.301 3.659 3.960 0.001 0.000 0.223 274 G HA3 -0.301 3.659 3.960 0.001 0.000 0.223 274 G C 1.036 176.078 174.900 0.237 0.000 1.094 274 G CA 1.097 46.309 45.100 0.186 0.000 0.736 274 G HN 0.637 nan 8.290 nan 0.000 0.588 275 D N -0.984 119.532 120.400 0.194 0.000 2.363 275 D HA 0.144 4.785 4.640 0.001 0.000 0.214 275 D C 1.362 177.856 176.300 0.322 0.000 1.093 275 D CA 0.013 54.129 54.000 0.192 0.000 0.837 275 D CB 0.421 41.283 40.800 0.104 0.000 0.948 275 D HN 0.200 nan 8.370 nan 0.000 0.507 276 V N -0.867 119.257 119.914 0.350 0.000 3.426 276 V HA 0.217 4.338 4.120 0.001 0.000 0.271 276 V C -0.289 175.884 176.094 0.132 0.000 1.530 276 V CA 0.675 63.149 62.300 0.289 0.000 1.021 276 V CB 0.908 32.803 31.823 0.120 0.000 0.824 276 V HN 0.145 nan 8.190 nan 0.000 0.432 277 T N 3.329 117.989 114.554 0.178 0.000 2.991 277 T HA 0.615 4.966 4.350 0.001 0.000 0.347 277 T C -0.914 173.993 174.700 0.345 0.000 1.122 277 T CA -0.160 61.954 62.100 0.023 0.000 1.062 277 T CB 0.287 69.128 68.868 -0.045 0.000 1.043 277 T HN 0.367 nan 8.240 nan 0.000 0.491 278 F N 1.024 121.149 119.950 0.291 0.000 2.629 278 F HA 0.925 5.452 4.527 0.001 0.000 0.316 278 F C -1.575 174.240 175.800 0.025 0.000 1.081 278 F CA -1.956 56.181 58.000 0.230 0.000 0.954 278 F CB 1.366 40.486 39.000 0.200 0.000 1.337 278 F HN 0.297 nan 8.300 nan 0.000 0.474 279 F N 0.544 120.256 119.950 -0.398 0.000 2.581 279 F HA 0.863 5.390 4.527 0.001 0.000 0.311 279 F C -0.654 174.726 175.800 -0.701 0.000 1.113 279 F CA -1.270 56.316 58.000 -0.690 0.000 0.935 279 F CB 1.978 40.251 39.000 -1.212 0.000 1.232 279 F HN 0.969 nan 8.300 nan 0.000 0.445 280 G N 2.102 110.135 108.800 -1.279 0.000 2.646 280 G HA2 0.804 4.765 3.960 0.001 0.000 0.291 280 G HA3 0.804 4.765 3.960 0.001 0.000 0.291 280 G C -2.457 171.742 174.900 -1.169 0.000 1.445 280 G CA -0.364 43.946 45.100 -1.318 0.000 0.814 280 G HN 1.171 nan 8.290 nan 0.000 0.495 281 A N 0.085 122.595 122.820 -0.517 0.000 2.455 281 A HA 0.800 5.121 4.320 0.001 0.000 0.300 281 A C -1.421 176.275 177.584 0.188 0.000 1.040 281 A CA -0.524 51.428 52.037 -0.142 0.000 0.697 281 A CB 1.759 20.616 19.000 -0.238 0.000 1.265 281 A HN 1.309 nan 8.150 nan 0.000 0.407 282 L N 1.952 123.411 121.223 0.393 0.000 2.356 282 L HA 0.569 4.910 4.340 0.001 0.000 0.277 282 L C -0.233 176.821 176.870 0.307 0.000 0.996 282 L CA -0.675 54.391 54.840 0.376 0.000 0.822 282 L CB 1.631 43.953 42.059 0.439 0.000 1.256 282 L HN 0.828 nan 8.230 nan 0.000 0.413 283 K N 5.659 126.134 120.400 0.125 0.000 2.312 283 K HA 0.371 4.691 4.320 0.001 0.000 0.287 283 K C -0.787 175.715 176.600 -0.164 0.000 1.062 283 K CA -0.534 55.577 56.287 -0.293 0.000 0.934 283 K CB 0.657 32.908 32.500 -0.416 0.000 1.027 283 K HN 0.636 nan 8.250 nan 0.000 0.478 284 L N 5.377 126.504 121.223 -0.159 0.000 2.410 284 L HA 0.060 4.401 4.340 0.001 0.000 0.273 284 L C 0.736 177.554 176.870 -0.087 0.000 1.152 284 L CA -0.495 54.309 54.840 -0.060 0.000 0.855 284 L CB 0.214 42.277 42.059 0.007 0.000 1.129 284 L HN 0.616 nan 8.230 nan 0.000 0.463 285 L N 0.000 121.186 121.223 -0.062 0.000 2.949 285 L HA 0.000 4.341 4.340 0.001 0.000 0.249 285 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 285 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502