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 1bmq_1_A DATA FIRST_RESID 131 DATA SEQUENCE GNVKLCSLEE AQRIWKQKSA EIYPIMDKSS RTRLALIICN EEFDSIPRRT DATA SEQUENCE GAEVDITGMT MLLQNLGYSV DVKKNLTASD MTTELEAFAH RPEHKTSDST DATA SEQUENCE FLVFMSHGIR EGICGKKHSE QVPDILQLNA IFNMLNTKNC PSLKDKPKVI DATA SEQUENCE IIQACRGDSP GVVWFKD 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 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 131 G C 0.000 174.897 174.900 -0.004 0.000 0.946 131 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 132 N N 0.705 119.401 118.700 -0.006 0.000 2.272 132 N HA -0.031 4.709 4.740 0.000 0.000 0.185 132 N C 1.046 176.554 175.510 -0.003 0.000 1.014 132 N CA 0.622 53.669 53.050 -0.005 0.000 0.870 132 N CB -0.150 38.333 38.487 -0.007 0.000 0.975 132 N HN 0.184 nan 8.380 nan 0.000 0.433 133 V N 2.695 122.606 119.914 -0.004 0.000 2.485 133 V HA -0.016 4.104 4.120 0.000 0.000 0.287 133 V C 0.794 176.891 176.094 0.005 0.000 1.022 133 V CA -0.269 62.031 62.300 0.000 0.000 1.067 133 V CB 0.334 32.156 31.823 -0.001 0.000 0.967 133 V HN 0.087 nan 8.190 nan 0.000 0.479 134 K N 5.283 125.688 120.400 0.009 0.000 2.453 134 K HA 0.091 4.411 4.320 0.000 0.000 0.280 134 K C -0.227 176.381 176.600 0.014 0.000 1.045 134 K CA -0.328 55.965 56.287 0.011 0.000 1.059 134 K CB 0.257 32.765 32.500 0.014 0.000 0.901 134 K HN 0.377 nan 8.250 nan 0.000 0.475 135 L N 2.117 123.347 121.223 0.011 0.000 2.472 135 L HA 0.100 4.440 4.340 0.000 0.000 0.260 135 L C 0.646 177.525 176.870 0.016 0.000 1.209 135 L CA -0.260 54.587 54.840 0.012 0.000 0.817 135 L CB 0.435 42.498 42.059 0.006 0.000 1.106 135 L HN 0.729 nan 8.230 nan 0.000 0.479 136 C N 1.487 120.798 119.300 0.018 0.000 2.251 136 C HA 0.451 4.911 4.460 0.000 0.000 0.323 136 C C 1.030 176.030 174.990 0.017 0.000 1.241 136 C CA -0.495 58.537 59.018 0.024 0.000 1.601 136 C CB 0.299 28.059 27.740 0.033 0.000 2.251 136 C HN 0.870 nan 8.230 nan 0.000 0.488 137 S N 3.204 118.915 115.700 0.017 0.000 2.580 137 S HA 0.148 4.618 4.470 0.000 0.000 0.266 137 S C 1.259 175.867 174.600 0.013 0.000 1.354 137 S CA -0.316 57.892 58.200 0.013 0.000 1.008 137 S CB 0.465 63.673 63.200 0.014 0.000 0.898 137 S HN 0.815 nan 8.310 nan 0.000 0.555 138 L N 1.921 123.148 121.223 0.007 0.000 2.131 138 L HA -0.102 4.238 4.340 0.000 0.000 0.210 138 L C 2.501 179.380 176.870 0.016 0.000 1.092 138 L CA 1.647 56.490 54.840 0.004 0.000 0.759 138 L CB -0.401 41.656 42.059 -0.004 0.000 0.903 138 L HN 0.814 nan 8.230 nan 0.000 0.435 139 E N 0.419 120.630 120.200 0.018 0.000 2.023 139 E HA -0.269 4.081 4.350 0.000 0.000 0.196 139 E C 1.983 178.605 176.600 0.037 0.000 1.003 139 E CA 1.778 58.193 56.400 0.025 0.000 0.809 139 E CB -0.025 29.687 29.700 0.021 0.000 0.755 139 E HN 0.395 nan 8.360 nan 0.000 0.449 140 E N -0.123 120.098 120.200 0.036 0.000 2.051 140 E HA -0.211 4.139 4.350 0.000 0.000 0.192 140 E C 2.137 178.776 176.600 0.065 0.000 0.991 140 E CA 0.878 57.306 56.400 0.047 0.000 0.799 140 E CB -0.267 29.457 29.700 0.040 0.000 0.748 140 E HN 0.426 nan 8.360 nan 0.000 0.449 141 A N 1.279 124.133 122.820 0.056 0.000 1.940 141 A HA -0.244 4.076 4.320 0.000 0.000 0.219 141 A C 2.104 179.750 177.584 0.103 0.000 1.176 141 A CA 1.381 53.459 52.037 0.068 0.000 0.631 141 A CB -0.287 18.727 19.000 0.024 0.000 0.814 141 A HN 0.117 nan 8.150 nan 0.000 0.446 142 Q N -0.810 119.039 119.800 0.082 0.000 2.062 142 Q HA -0.042 4.299 4.340 0.000 0.000 0.196 142 Q C 2.234 178.322 176.000 0.147 0.000 0.967 142 Q CA 1.453 57.322 55.803 0.109 0.000 0.832 142 Q CB -0.425 28.351 28.738 0.064 0.000 0.899 142 Q HN 0.728 nan 8.270 nan 0.000 0.442 143 R N 0.186 120.747 120.500 0.102 0.000 2.070 143 R HA -0.042 4.298 4.340 0.000 0.000 0.233 143 R C 2.421 178.778 176.300 0.095 0.000 1.137 143 R CA 1.106 57.256 56.100 0.084 0.000 0.945 143 R CB -0.324 30.009 30.300 0.056 0.000 0.845 143 R HN 0.190 nan 8.270 nan 0.000 0.430 144 I N -0.420 120.215 120.570 0.109 0.000 2.118 144 I HA -0.369 3.801 4.170 0.000 0.000 0.241 144 I C 2.299 178.495 176.117 0.133 0.000 1.070 144 I CA 1.428 62.792 61.300 0.108 0.000 1.327 144 I CB -0.439 37.637 38.000 0.127 0.000 1.034 144 I HN 0.492 nan 8.210 nan 0.000 0.405 145 W N 2.043 123.350 121.300 0.013 0.000 2.465 145 W HA -0.190 4.470 4.660 0.000 0.000 0.268 145 W C 2.300 178.823 176.519 0.006 0.000 1.242 145 W CA 1.072 58.424 57.345 0.011 0.000 1.248 145 W CB 0.015 29.483 29.460 0.013 0.000 1.118 145 W HN 0.054 nan 8.180 nan 0.000 0.587 146 K N 0.819 121.306 120.400 0.144 0.000 2.155 146 K HA -0.161 4.159 4.320 0.000 0.000 0.203 146 K C 2.140 178.720 176.600 -0.033 0.000 1.052 146 K CA 1.785 58.110 56.287 0.063 0.000 0.948 146 K CB -0.337 32.212 32.500 0.081 0.000 0.728 146 K HN 0.294 nan 8.250 nan 0.000 0.448 147 Q N -0.507 119.267 119.800 -0.042 0.000 2.084 147 Q HA 0.070 4.410 4.340 0.000 0.000 0.194 147 Q C 1.553 177.477 176.000 -0.127 0.000 0.969 147 Q CA 0.758 56.523 55.803 -0.064 0.000 0.829 147 Q CB -0.008 28.711 28.738 -0.032 0.000 0.904 147 Q HN 0.062 nan 8.270 nan 0.000 0.464 148 K N 0.874 121.178 120.400 -0.161 0.000 2.400 148 K HA 0.124 4.444 4.320 0.000 0.000 0.194 148 K C 1.854 178.206 176.600 -0.413 0.000 1.033 148 K CA 0.265 56.419 56.287 -0.222 0.000 1.021 148 K CB 0.155 32.562 32.500 -0.155 0.000 0.808 148 K HN 0.050 nan 8.250 nan 0.000 0.505 149 S N 1.594 116.906 115.700 -0.645 0.000 2.636 149 S HA -0.348 4.122 4.470 0.000 0.000 0.344 149 S C 1.870 175.983 174.600 -0.811 0.000 1.333 149 S CA 2.307 59.843 58.200 -1.106 0.000 1.176 149 S CB -0.282 62.493 63.200 -0.708 0.000 1.291 149 S HN 0.597 nan 8.310 nan 0.000 0.453 150 A N -0.234 122.327 122.820 -0.432 0.000 2.132 150 A HA 0.178 4.498 4.320 0.000 0.000 0.213 150 A C 1.402 178.835 177.584 -0.251 0.000 1.154 150 A CA 0.619 52.488 52.037 -0.281 0.000 0.753 150 A CB -0.021 18.872 19.000 -0.178 0.000 0.826 150 A HN 0.638 nan 8.150 nan 0.000 0.469 151 E N -0.382 119.656 120.200 -0.270 0.000 2.609 151 E HA 0.325 4.676 4.350 0.000 0.000 0.208 151 E C -0.862 175.585 176.600 -0.256 0.000 1.013 151 E CA -0.048 56.213 56.400 -0.231 0.000 1.093 151 E CB 0.303 29.901 29.700 -0.170 0.000 1.129 151 E HN 0.642 nan 8.360 nan 0.000 0.450 152 I N -0.518 119.874 120.570 -0.297 0.000 2.730 152 I HA 0.289 4.459 4.170 0.000 0.000 0.298 152 I C -1.171 174.885 176.117 -0.102 0.000 1.089 152 I CA -1.089 60.094 61.300 -0.195 0.000 1.041 152 I CB 1.665 39.568 38.000 -0.163 0.000 1.235 152 I HN -0.161 nan 8.210 nan 0.000 0.423 153 Y N 6.896 127.253 120.300 0.095 0.000 2.442 153 Y HA 0.261 4.811 4.550 0.000 0.000 0.330 153 Y C -1.812 174.237 175.900 0.249 0.000 1.129 153 Y CA -1.530 56.650 58.100 0.132 0.000 1.365 153 Y CB 0.015 38.535 38.460 0.100 0.000 1.233 153 Y HN 0.320 nan 8.280 nan 0.000 0.529 154 P HA 0.196 nan 4.420 nan 0.000 0.282 154 P C -0.627 176.789 177.300 0.194 0.000 1.262 154 P CA -0.195 63.120 63.100 0.357 0.000 0.773 154 P CB 0.694 32.571 31.700 0.295 0.000 0.879 155 I N 0.119 120.749 120.570 0.100 0.000 2.385 155 I HA 0.439 4.609 4.170 0.000 0.000 0.294 155 I C 0.532 176.634 176.117 -0.024 0.000 0.988 155 I CA -1.297 60.026 61.300 0.037 0.000 1.265 155 I CB 0.997 39.011 38.000 0.024 0.000 1.388 155 I HN 0.170 nan 8.210 nan 0.000 0.480 156 M N 3.438 123.024 119.600 -0.023 0.000 2.184 156 M HA 0.038 4.518 4.480 0.000 0.000 0.296 156 M C 0.117 176.380 176.300 -0.061 0.000 1.165 156 M CA 0.408 55.685 55.300 -0.039 0.000 1.175 156 M CB 0.258 32.837 32.600 -0.035 0.000 1.392 156 M HN 0.730 nan 8.290 nan 0.000 0.457 157 D N 0.813 121.177 120.400 -0.060 0.000 2.424 157 D HA -0.016 4.625 4.640 0.000 0.000 0.244 157 D C 0.808 177.071 176.300 -0.063 0.000 1.134 157 D CA 0.380 54.341 54.000 -0.065 0.000 0.881 157 D CB 0.765 41.532 40.800 -0.055 0.000 1.191 157 D HN 0.459 nan 8.370 nan 0.000 0.445 158 K N 1.675 122.036 120.400 -0.065 0.000 2.281 158 K HA -0.175 4.145 4.320 0.000 0.000 0.203 158 K C 1.424 177.992 176.600 -0.053 0.000 1.046 158 K CA 1.484 57.734 56.287 -0.062 0.000 0.938 158 K CB 0.015 32.481 32.500 -0.057 0.000 0.737 158 K HN 0.427 nan 8.250 nan 0.000 0.458 159 S N -0.823 114.848 115.700 -0.047 0.000 2.486 159 S HA -0.027 4.443 4.470 0.000 0.000 0.220 159 S C 1.784 176.361 174.600 -0.037 0.000 1.011 159 S CA 0.728 58.904 58.200 -0.040 0.000 0.921 159 S CB 0.258 63.437 63.200 -0.035 0.000 0.785 159 S HN 0.411 nan 8.310 nan 0.000 0.517 160 S N 1.702 117.378 115.700 -0.040 0.000 2.599 160 S HA 0.228 4.698 4.470 0.000 0.000 0.236 160 S C 0.946 175.524 174.600 -0.038 0.000 1.077 160 S CA -0.539 57.640 58.200 -0.035 0.000 0.906 160 S CB -0.699 62.483 63.200 -0.031 0.000 0.804 160 S HN 0.692 nan 8.310 nan 0.000 0.497 161 R N 2.494 122.967 120.500 -0.046 0.000 2.638 161 R HA 0.148 4.488 4.340 0.000 0.000 0.268 161 R C -0.943 175.323 176.300 -0.056 0.000 1.006 161 R CA 1.037 57.106 56.100 -0.052 0.000 1.088 161 R CB -0.387 29.872 30.300 -0.068 0.000 0.950 161 R HN 0.299 nan 8.270 nan 0.000 0.419 162 T N 1.689 116.216 114.554 -0.045 0.000 3.060 162 T HA 0.327 4.677 4.350 0.000 0.000 0.367 162 T C -0.080 174.605 174.700 -0.025 0.000 1.229 162 T CA -0.947 61.131 62.100 -0.036 0.000 1.104 162 T CB 0.634 69.489 68.868 -0.023 0.000 1.083 162 T HN 0.581 nan 8.240 nan 0.000 0.524 163 R N 1.766 122.220 120.500 -0.075 0.000 2.438 163 R HA 0.539 4.879 4.340 0.000 0.000 0.287 163 R C -0.850 175.518 176.300 0.113 0.000 1.077 163 R CA -0.734 55.316 56.100 -0.082 0.000 1.034 163 R CB 0.626 30.628 30.300 -0.496 0.000 0.993 163 R HN 0.377 nan 8.270 nan 0.000 0.459 164 L N 1.893 123.288 121.223 0.288 0.000 2.365 164 L HA 0.618 4.958 4.340 0.000 0.000 0.273 164 L C -0.816 176.398 176.870 0.574 0.000 1.000 164 L CA -0.262 54.814 54.840 0.395 0.000 0.819 164 L CB 1.995 44.263 42.059 0.348 0.000 1.284 164 L HN 0.780 nan 8.230 nan 0.000 0.418 165 A N 3.476 126.565 122.820 0.449 0.000 2.449 165 A HA 0.812 5.132 4.320 0.000 0.000 0.302 165 A C -1.898 175.724 177.584 0.063 0.000 1.048 165 A CA -0.463 51.719 52.037 0.242 0.000 0.708 165 A CB 1.596 20.625 19.000 0.049 0.000 1.274 165 A HN 0.541 nan 8.150 nan 0.000 0.410 166 L N 2.410 123.484 121.223 -0.249 0.000 2.341 166 L HA 0.745 5.085 4.340 0.000 0.000 0.278 166 L C -1.170 175.468 176.870 -0.386 0.000 1.005 166 L CA -0.355 54.224 54.840 -0.435 0.000 0.818 166 L CB 1.263 42.719 42.059 -1.005 0.000 1.259 166 L HN 0.601 nan 8.230 nan 0.000 0.418 167 I N 6.593 126.998 120.570 -0.274 0.000 2.448 167 I HA 0.389 4.559 4.170 0.000 0.000 0.281 167 I C -0.824 175.171 176.117 -0.203 0.000 1.027 167 I CA -0.271 60.885 61.300 -0.241 0.000 1.111 167 I CB 1.405 39.319 38.000 -0.144 0.000 1.236 167 I HN 0.480 nan 8.210 nan 0.000 0.452 168 I N 6.530 126.953 120.570 -0.244 0.000 2.354 168 I HA 0.322 4.492 4.170 0.000 0.000 0.286 168 I C -0.415 175.696 176.117 -0.009 0.000 1.007 168 I CA -0.512 60.726 61.300 -0.103 0.000 1.167 168 I CB 1.467 39.444 38.000 -0.039 0.000 1.320 168 I HN 0.572 nan 8.210 nan 0.000 0.458 169 C N 5.519 124.816 119.300 -0.004 0.000 2.446 169 C HA 0.478 4.938 4.460 0.000 0.000 0.329 169 C C -0.681 174.310 174.990 0.002 0.000 1.166 169 C CA -0.687 58.348 59.018 0.028 0.000 1.341 169 C CB 0.324 28.073 27.740 0.014 0.000 1.970 169 C HN 0.838 nan 8.230 nan 0.000 0.452 170 N N 3.625 122.334 118.700 0.016 0.000 2.414 170 N HA 0.261 5.002 4.740 0.000 0.000 0.256 170 N C 0.560 176.021 175.510 -0.081 0.000 1.029 170 N CA -0.117 52.840 53.050 -0.155 0.000 0.948 170 N CB 1.682 39.958 38.487 -0.350 0.000 1.102 170 N HN 0.920 nan 8.380 nan 0.000 0.496 171 E N 2.488 122.618 120.200 -0.117 0.000 2.162 171 E HA 0.043 4.393 4.350 0.000 0.000 0.193 171 E C -0.274 176.345 176.600 0.032 0.000 0.953 171 E CA 0.534 56.948 56.400 0.023 0.000 0.849 171 E CB 0.465 30.171 29.700 0.009 0.000 0.810 171 E HN 0.513 nan 8.360 nan 0.000 0.470 172 E N -0.383 119.726 120.200 -0.151 0.000 2.191 172 E HA 0.393 4.743 4.350 0.000 0.000 0.274 172 E C -1.403 175.011 176.600 -0.309 0.000 0.948 172 E CA -0.596 55.757 56.400 -0.079 0.000 0.802 172 E CB 1.259 30.925 29.700 -0.056 0.000 1.137 172 E HN 0.037 nan 8.360 nan 0.000 0.397 173 F N 0.977 120.932 119.950 0.008 0.000 2.577 173 F HA 0.198 4.725 4.527 0.000 0.000 0.318 173 F C 0.902 176.701 175.800 -0.002 0.000 1.065 173 F CA -0.747 57.256 58.000 0.006 0.000 0.929 173 F CB 1.667 40.666 39.000 -0.002 0.000 1.237 173 F HN 0.416 nan 8.300 nan 0.000 0.468 174 D N -0.137 120.369 120.400 0.176 0.000 2.178 174 D HA -0.119 4.521 4.640 0.000 0.000 0.202 174 D C 1.858 178.205 176.300 0.079 0.000 0.974 174 D CA 1.772 55.828 54.000 0.093 0.000 0.841 174 D CB 0.266 41.105 40.800 0.064 0.000 0.953 174 D HN 0.423 nan 8.370 nan 0.000 0.478 175 S N -0.789 114.967 115.700 0.093 0.000 3.249 175 S HA 0.095 4.565 4.470 0.000 0.000 0.237 175 S C 0.677 175.270 174.600 -0.012 0.000 1.007 175 S CA -0.508 57.705 58.200 0.022 0.000 0.811 175 S CB -0.132 63.054 63.200 -0.022 0.000 0.832 175 S HN 0.081 nan 8.310 nan 0.000 0.573 176 I N 2.578 123.103 120.570 -0.074 0.000 2.872 176 I HA 0.330 4.500 4.170 0.000 0.000 0.291 176 I C -2.680 173.361 176.117 -0.127 0.000 1.216 176 I CA -1.867 59.289 61.300 -0.240 0.000 1.424 176 I CB -1.413 36.194 38.000 -0.654 0.000 1.351 176 I HN 0.116 nan 8.210 nan 0.000 0.592 177 P HA 0.099 nan 4.420 nan 0.000 0.265 177 P C -0.190 177.132 177.300 0.038 0.000 1.193 177 P CA -0.261 62.824 63.100 -0.024 0.000 0.765 177 P CB 0.392 32.075 31.700 -0.028 0.000 0.823 178 R N 3.850 124.421 120.500 0.118 0.000 2.583 178 R HA 0.004 4.345 4.340 0.000 0.000 0.274 178 R C -0.171 176.224 176.300 0.158 0.000 0.998 178 R CA 0.233 56.451 56.100 0.196 0.000 1.081 178 R CB 0.211 30.588 30.300 0.128 0.000 0.940 178 R HN 0.387 nan 8.270 nan 0.000 0.413 179 R N 3.476 124.113 120.500 0.228 0.000 4.154 179 R HA 0.025 4.365 4.340 0.000 0.000 0.186 179 R C -0.162 176.203 176.300 0.109 0.000 1.750 179 R CA 0.264 56.464 56.100 0.167 0.000 1.431 179 R CB -0.343 30.096 30.300 0.231 0.000 1.383 179 R HN 0.724 nan 8.270 nan 0.000 0.788 180 T N -1.485 113.117 114.554 0.080 0.000 2.866 180 T HA 0.155 4.505 4.350 0.000 0.000 0.293 180 T C 1.356 176.084 174.700 0.046 0.000 1.005 180 T CA 0.402 62.535 62.100 0.055 0.000 1.162 180 T CB 1.050 69.944 68.868 0.043 0.000 0.968 180 T HN 0.718 nan 8.240 nan 0.000 0.530 181 G N 1.761 110.584 108.800 0.038 0.000 2.179 181 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 181 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 181 G C 0.969 175.887 174.900 0.031 0.000 0.990 181 G CA 0.121 45.239 45.100 0.030 0.000 0.646 181 G HN 1.310 nan 8.290 nan 0.000 0.517 182 A N 0.006 122.850 122.820 0.040 0.000 1.969 182 A HA 0.219 4.539 4.320 0.000 0.000 0.218 182 A C 2.003 179.600 177.584 0.022 0.000 1.169 182 A CA 2.236 54.297 52.037 0.039 0.000 0.635 182 A CB -0.278 18.755 19.000 0.056 0.000 0.810 182 A HN 0.393 nan 8.150 nan 0.000 0.445 183 E N -0.375 119.835 120.200 0.017 0.000 2.118 183 E HA -0.133 4.217 4.350 0.000 0.000 0.195 183 E C 1.922 178.524 176.600 0.004 0.000 0.992 183 E CA 1.164 57.568 56.400 0.007 0.000 0.804 183 E CB -0.664 29.040 29.700 0.006 0.000 0.741 183 E HN 0.290 nan 8.360 nan 0.000 0.458 184 V N 0.840 120.758 119.914 0.007 0.000 2.759 184 V HA -0.181 3.939 4.120 0.000 0.000 0.256 184 V C 1.037 177.131 176.094 0.000 0.000 1.080 184 V CA 1.790 64.092 62.300 0.003 0.000 1.101 184 V CB -0.109 31.717 31.823 0.006 0.000 0.698 184 V HN 0.142 nan 8.190 nan 0.000 0.477 185 D N -0.290 120.112 120.400 0.003 0.000 2.183 185 D HA 0.031 4.671 4.640 0.000 0.000 0.205 185 D C 2.036 178.330 176.300 -0.011 0.000 0.962 185 D CA 1.088 55.088 54.000 -0.001 0.000 0.849 185 D CB 0.010 40.815 40.800 0.009 0.000 0.978 185 D HN 0.440 nan 8.370 nan 0.000 0.488 186 I N 0.950 121.514 120.570 -0.010 0.000 2.179 186 I HA -0.244 3.926 4.170 0.000 0.000 0.242 186 I C 2.176 178.278 176.117 -0.024 0.000 1.088 186 I CA 1.112 62.400 61.300 -0.020 0.000 1.357 186 I CB -0.291 37.700 38.000 -0.016 0.000 1.051 186 I HN -0.037 nan 8.210 nan 0.000 0.409 187 T N 0.283 114.827 114.554 -0.017 0.000 2.833 187 T HA -0.092 4.258 4.350 0.000 0.000 0.269 187 T C 1.812 176.499 174.700 -0.022 0.000 1.054 187 T CA 1.325 63.415 62.100 -0.017 0.000 1.135 187 T CB -0.556 68.305 68.868 -0.011 0.000 0.869 187 T HN 0.594 nan 8.240 nan 0.000 0.466 188 G N 1.524 110.311 108.800 -0.021 0.000 2.424 188 G HA2 -0.125 3.835 3.960 0.000 0.000 0.214 188 G HA3 -0.125 3.835 3.960 0.000 0.000 0.214 188 G C 1.525 176.401 174.900 -0.040 0.000 1.202 188 G CA 0.507 45.592 45.100 -0.025 0.000 0.793 188 G HN 0.230 nan 8.290 nan 0.000 0.534 189 M N 0.678 120.250 119.600 -0.047 0.000 2.084 189 M HA -0.060 4.420 4.480 0.000 0.000 0.259 189 M C 2.756 179.002 176.300 -0.089 0.000 1.072 189 M CA 1.657 56.913 55.300 -0.073 0.000 1.107 189 M CB -1.867 30.692 32.600 -0.070 0.000 1.299 189 M HN 0.175 nan 8.290 nan 0.000 0.413 190 T N 1.041 115.553 114.554 -0.070 0.000 2.594 190 T HA -0.267 4.083 4.350 0.000 0.000 0.266 190 T C 1.806 176.473 174.700 -0.056 0.000 1.070 190 T CA 2.354 64.417 62.100 -0.062 0.000 1.166 190 T CB -0.285 68.559 68.868 -0.041 0.000 0.862 190 T HN 0.190 nan 8.240 nan 0.000 0.436 191 M N 0.318 119.891 119.600 -0.045 0.000 2.108 191 M HA 0.023 4.503 4.480 0.000 0.000 0.261 191 M C 1.994 178.265 176.300 -0.048 0.000 1.066 191 M CA 1.255 56.533 55.300 -0.037 0.000 1.107 191 M CB -0.682 31.901 32.600 -0.028 0.000 1.356 191 M HN 0.301 nan 8.290 nan 0.000 0.406 192 L N -0.634 120.548 121.223 -0.068 0.000 1.988 192 L HA -0.164 4.176 4.340 0.000 0.000 0.207 192 L C 2.072 178.866 176.870 -0.128 0.000 1.071 192 L CA 1.703 56.491 54.840 -0.088 0.000 0.744 192 L CB -0.611 41.389 42.059 -0.098 0.000 0.893 192 L HN 0.310 nan 8.230 nan 0.000 0.433 193 L N -0.612 120.493 121.223 -0.197 0.000 2.042 193 L HA -0.259 4.081 4.340 0.000 0.000 0.210 193 L C 2.752 179.589 176.870 -0.054 0.000 1.076 193 L CA 1.500 56.167 54.840 -0.288 0.000 0.749 193 L CB -0.648 41.181 42.059 -0.383 0.000 0.893 193 L HN 0.470 nan 8.230 nan 0.000 0.432 194 Q N -0.446 119.338 119.800 -0.027 0.000 2.226 194 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 194 Q C 1.766 177.774 176.000 0.015 0.000 0.975 194 Q CA 0.914 56.729 55.803 0.020 0.000 0.866 194 Q CB 0.010 28.749 28.738 0.001 0.000 0.915 194 Q HN 0.505 nan 8.270 nan 0.000 0.440 195 N N 0.084 118.780 118.700 -0.007 0.000 2.446 195 N HA -0.003 4.737 4.740 0.000 0.000 0.179 195 N C 1.180 176.694 175.510 0.006 0.000 1.054 195 N CA 0.476 53.522 53.050 -0.007 0.000 0.905 195 N CB 0.260 38.736 38.487 -0.019 0.000 0.973 195 N HN 0.247 nan 8.380 nan 0.000 0.448 196 L N -0.350 120.891 121.223 0.030 0.000 2.612 196 L HA 0.193 4.533 4.340 0.000 0.000 0.230 196 L C 0.839 177.760 176.870 0.085 0.000 1.140 196 L CA 0.038 54.925 54.840 0.078 0.000 0.896 196 L CB -0.118 41.988 42.059 0.079 0.000 1.065 196 L HN 0.111 nan 8.230 nan 0.000 0.447 197 G N -0.864 107.956 108.800 0.034 0.000 2.165 197 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 197 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 197 G C -0.328 174.469 174.900 -0.171 0.000 1.035 197 G CA -0.432 44.623 45.100 -0.075 0.000 0.744 197 G HN 0.241 nan 8.290 nan 0.000 0.501 198 Y N -0.138 120.132 120.300 -0.049 0.000 2.528 198 Y HA 0.715 5.266 4.550 0.000 0.000 0.335 198 Y C 0.766 176.660 175.900 -0.010 0.000 1.093 198 Y CA -0.723 57.363 58.100 -0.023 0.000 1.134 198 Y CB 2.162 40.586 38.460 -0.060 0.000 1.253 198 Y HN 0.089 nan 8.280 nan 0.000 0.478 199 S N 1.448 117.267 115.700 0.199 0.000 2.420 199 S HA 0.468 4.938 4.470 0.000 0.000 0.313 199 S C -1.099 173.587 174.600 0.142 0.000 1.079 199 S CA -0.648 57.628 58.200 0.126 0.000 1.104 199 S CB -0.007 63.254 63.200 0.101 0.000 0.969 199 S HN 0.362 nan 8.310 nan 0.000 0.471 200 V N 4.429 124.392 119.914 0.082 0.000 2.364 200 V HA 0.316 4.436 4.120 0.000 0.000 0.272 200 V C -0.042 176.073 176.094 0.034 0.000 1.036 200 V CA -0.835 61.493 62.300 0.046 0.000 0.880 200 V CB 1.304 33.126 31.823 -0.002 0.000 0.991 200 V HN 0.739 nan 8.190 nan 0.000 0.460 201 D N 4.777 125.200 120.400 0.038 0.000 2.454 201 D HA 0.347 4.987 4.640 0.000 0.000 0.225 201 D C -0.387 175.900 176.300 -0.021 0.000 1.081 201 D CA -0.218 53.798 54.000 0.028 0.000 0.864 201 D CB 1.481 42.327 40.800 0.077 0.000 1.040 201 D HN 0.279 nan 8.370 nan 0.000 0.517 202 V N 4.976 124.875 119.914 -0.026 0.000 2.530 202 V HA 0.314 4.434 4.120 0.000 0.000 0.282 202 V C 0.524 176.594 176.094 -0.039 0.000 1.048 202 V CA -0.242 62.031 62.300 -0.044 0.000 0.997 202 V CB 1.053 32.854 31.823 -0.036 0.000 0.987 202 V HN 0.382 nan 8.190 nan 0.000 0.477 203 K N 4.458 124.826 120.400 -0.054 0.000 2.371 203 K HA 0.659 4.979 4.320 0.000 0.000 0.251 203 K C -0.869 175.706 176.600 -0.042 0.000 0.934 203 K CA -0.794 55.468 56.287 -0.042 0.000 0.798 203 K CB 2.907 35.380 32.500 -0.044 0.000 1.204 203 K HN 0.573 nan 8.250 nan 0.000 0.427 204 K N 1.093 121.470 120.400 -0.039 0.000 2.444 204 K HA 0.330 4.650 4.320 0.000 0.000 0.252 204 K C -0.481 176.076 176.600 -0.072 0.000 0.993 204 K CA -0.902 55.354 56.287 -0.052 0.000 0.847 204 K CB 1.402 33.873 32.500 -0.050 0.000 1.340 204 K HN 0.557 nan 8.250 nan 0.000 0.446 205 N N 1.652 120.281 118.700 -0.120 0.000 2.689 205 N HA -0.223 4.517 4.740 0.000 0.000 0.263 205 N C -0.707 174.725 175.510 -0.130 0.000 0.987 205 N CA 0.871 53.808 53.050 -0.189 0.000 0.782 205 N CB -1.165 37.212 38.487 -0.182 0.000 0.903 205 N HN 0.384 nan 8.380 nan 0.000 0.547 206 L N -0.538 120.633 121.223 -0.086 0.000 2.416 206 L HA 0.552 4.892 4.340 0.000 0.000 0.263 206 L C 1.407 178.266 176.870 -0.019 0.000 1.065 206 L CA -0.746 54.073 54.840 -0.035 0.000 0.798 206 L CB 1.357 43.417 42.059 0.002 0.000 1.267 206 L HN 0.211 nan 8.230 nan 0.000 0.467 207 T N -2.989 111.571 114.554 0.009 0.000 2.940 207 T HA 0.554 4.905 4.350 0.000 0.000 0.288 207 T C 0.939 175.664 174.700 0.041 0.000 1.045 207 T CA -0.089 62.031 62.100 0.035 0.000 1.018 207 T CB 1.723 70.612 68.868 0.034 0.000 1.151 207 T HN 0.623 nan 8.240 nan 0.000 0.529 208 A N 1.665 124.515 122.820 0.050 0.000 1.896 208 A HA -0.163 4.157 4.320 0.000 0.000 0.220 208 A C 2.574 180.175 177.584 0.028 0.000 1.206 208 A CA 3.439 55.497 52.037 0.035 0.000 0.647 208 A CB -1.859 17.164 19.000 0.039 0.000 0.828 208 A HN 1.301 nan 8.150 nan 0.000 0.455 209 S N 0.188 115.905 115.700 0.029 0.000 2.344 209 S HA -0.203 4.267 4.470 0.000 0.000 0.217 209 S C 1.530 176.145 174.600 0.025 0.000 1.033 209 S CA 1.374 59.588 58.200 0.024 0.000 1.017 209 S CB -0.936 62.277 63.200 0.022 0.000 0.941 209 S HN 0.513 nan 8.310 nan 0.000 0.430 210 D N 1.416 121.830 120.400 0.023 0.000 2.191 210 D HA -0.129 4.511 4.640 0.000 0.000 0.195 210 D C 1.867 178.185 176.300 0.030 0.000 1.003 210 D CA 1.412 55.425 54.000 0.021 0.000 0.867 210 D CB -0.360 40.448 40.800 0.013 0.000 0.926 210 D HN 0.437 nan 8.370 nan 0.000 0.450 211 M N -0.698 118.927 119.600 0.041 0.000 2.160 211 M HA -0.093 4.387 4.480 0.000 0.000 0.264 211 M C 2.215 178.554 176.300 0.066 0.000 1.073 211 M CA 1.038 56.378 55.300 0.067 0.000 1.142 211 M CB -0.112 32.539 32.600 0.085 0.000 1.358 211 M HN -0.117 nan 8.290 nan 0.000 0.422 212 T N -0.487 114.093 114.554 0.044 0.000 3.098 212 T HA -0.079 4.271 4.350 0.000 0.000 0.266 212 T C 1.420 176.138 174.700 0.029 0.000 1.145 212 T CA 1.366 63.489 62.100 0.037 0.000 1.092 212 T CB -0.098 68.785 68.868 0.024 0.000 0.908 212 T HN 0.341 nan 8.240 nan 0.000 0.526 213 T N 0.104 114.674 114.554 0.027 0.000 3.033 213 T HA 0.124 4.474 4.350 0.000 0.000 0.248 213 T C 1.710 176.422 174.700 0.020 0.000 1.040 213 T CA 0.403 62.513 62.100 0.016 0.000 1.133 213 T CB 0.042 68.920 68.868 0.016 0.000 0.895 213 T HN 0.231 nan 8.240 nan 0.000 0.465 214 E N 0.943 121.164 120.200 0.035 0.000 2.208 214 E HA 0.042 4.392 4.350 0.000 0.000 0.193 214 E C 1.749 178.390 176.600 0.067 0.000 0.988 214 E CA 0.404 56.830 56.400 0.043 0.000 0.828 214 E CB -0.258 29.461 29.700 0.032 0.000 0.763 214 E HN 0.149 nan 8.360 nan 0.000 0.478 215 L N 0.813 122.079 121.223 0.071 0.000 2.179 215 L HA -0.005 4.335 4.340 0.000 0.000 0.208 215 L C 1.675 178.612 176.870 0.111 0.000 1.096 215 L CA 1.633 56.536 54.840 0.105 0.000 0.779 215 L CB -0.526 41.602 42.059 0.115 0.000 0.922 215 L HN 0.170 nan 8.230 nan 0.000 0.443 216 E N -0.828 119.381 120.200 0.016 0.000 2.107 216 E HA -0.117 4.233 4.350 0.000 0.000 0.191 216 E C 2.077 178.531 176.600 -0.244 0.000 0.982 216 E CA 0.974 57.298 56.400 -0.126 0.000 0.809 216 E CB -0.103 29.505 29.700 -0.154 0.000 0.756 216 E HN 0.470 nan 8.360 nan 0.000 0.459 217 A N 0.488 123.260 122.820 -0.081 0.000 2.121 217 A HA -0.130 4.190 4.320 0.000 0.000 0.218 217 A C 1.769 179.402 177.584 0.082 0.000 1.154 217 A CA 0.660 52.684 52.037 -0.021 0.000 0.679 217 A CB -0.421 18.601 19.000 0.036 0.000 0.795 217 A HN 0.278 nan 8.150 nan 0.000 0.458 218 F N 0.380 120.322 119.950 -0.012 0.000 2.262 218 F HA 0.222 4.749 4.527 0.000 0.000 0.292 218 F C 2.368 178.273 175.800 0.175 0.000 1.081 218 F CA 0.819 58.859 58.000 0.067 0.000 1.355 218 F CB -0.288 38.760 39.000 0.081 0.000 1.069 218 F HN 0.197 nan 8.300 nan 0.000 0.506 219 A N -0.963 121.982 122.820 0.207 0.000 2.125 219 A HA -0.183 4.138 4.320 0.000 0.000 0.219 219 A C 1.571 179.302 177.584 0.244 0.000 1.156 219 A CA 1.702 53.865 52.037 0.210 0.000 0.671 219 A CB -1.012 18.091 19.000 0.171 0.000 0.794 219 A HN 0.553 nan 8.150 nan 0.000 0.459 220 H N -0.416 118.633 119.070 -0.034 0.000 2.497 220 H HA 0.152 4.708 4.556 0.000 0.000 0.282 220 H C 0.478 175.681 175.328 -0.208 0.000 1.003 220 H CA 0.093 56.093 56.048 -0.079 0.000 1.307 220 H CB -0.024 29.716 29.762 -0.035 0.000 1.437 220 H HN 0.217 nan 8.280 nan 0.000 0.544 221 R N 2.175 122.521 120.500 -0.257 0.000 2.478 221 R HA -0.085 4.255 4.340 0.000 0.000 0.281 221 R C -1.582 174.448 176.300 -0.450 0.000 0.939 221 R CA -0.369 55.457 56.100 -0.456 0.000 1.120 221 R CB -0.351 29.448 30.300 -0.835 0.000 0.885 221 R HN 0.318 nan 8.270 nan 0.000 0.415 222 P HA -0.068 nan 4.420 nan 0.000 0.222 222 P C 0.257 177.461 177.300 -0.162 0.000 1.153 222 P CA 0.897 63.894 63.100 -0.171 0.000 0.798 222 P CB 0.339 31.973 31.700 -0.110 0.000 0.796 223 E N -0.842 119.235 120.200 -0.206 0.000 2.209 223 E HA -0.199 4.151 4.350 0.000 0.000 0.196 223 E C 1.965 178.552 176.600 -0.023 0.000 0.993 223 E CA 0.948 57.280 56.400 -0.113 0.000 0.819 223 E CB -0.761 28.880 29.700 -0.099 0.000 0.745 223 E HN 0.409 nan 8.360 nan 0.000 0.477 224 H N 0.939 119.941 119.070 -0.112 0.000 2.352 224 H HA -0.045 4.511 4.556 0.000 0.000 0.299 224 H C 1.774 177.065 175.328 -0.062 0.000 1.097 224 H CA 1.126 57.113 56.048 -0.101 0.000 1.311 224 H CB -0.158 29.523 29.762 -0.134 0.000 1.377 224 H HN 0.104 nan 8.280 nan 0.000 0.504 225 K N -0.385 120.054 120.400 0.065 0.000 2.089 225 K HA -0.133 4.187 4.320 0.000 0.000 0.210 225 K C 1.395 178.004 176.600 0.014 0.000 1.048 225 K CA 1.717 58.019 56.287 0.025 0.000 0.926 225 K CB -0.196 32.301 32.500 -0.005 0.000 0.714 225 K HN 0.204 nan 8.250 nan 0.000 0.448 226 T N 0.085 114.643 114.554 0.006 0.000 3.258 226 T HA 0.143 4.494 4.350 0.000 0.000 0.259 226 T C -0.656 174.042 174.700 -0.004 0.000 0.963 226 T CA -0.359 61.739 62.100 -0.004 0.000 0.919 226 T CB 0.043 68.902 68.868 -0.015 0.000 1.110 226 T HN 0.005 nan 8.240 nan 0.000 0.550 227 S N 0.092 115.798 115.700 0.011 0.000 2.599 227 S HA 0.507 4.977 4.470 0.000 0.000 0.287 227 S C 0.162 174.758 174.600 -0.008 0.000 1.105 227 S CA -0.648 57.552 58.200 0.000 0.000 0.899 227 S CB 1.556 64.781 63.200 0.042 0.000 1.100 227 S HN 0.558 nan 8.310 nan 0.000 0.482 228 D N 0.529 120.915 120.400 -0.023 0.000 2.379 228 D HA 0.241 4.881 4.640 0.000 0.000 0.208 228 D C 0.513 176.801 176.300 -0.019 0.000 1.065 228 D CA 0.281 54.274 54.000 -0.012 0.000 0.848 228 D CB 0.077 40.874 40.800 -0.005 0.000 0.949 228 D HN 0.474 nan 8.370 nan 0.000 0.509 229 S N -2.321 113.382 115.700 0.005 0.000 2.654 229 S HA 0.586 5.056 4.470 0.000 0.000 0.267 229 S C -0.962 173.728 174.600 0.149 0.000 1.151 229 S CA -0.689 57.529 58.200 0.031 0.000 0.873 229 S CB 1.778 65.029 63.200 0.085 0.000 1.181 229 S HN 0.122 nan 8.310 nan 0.000 0.489 230 T N -0.225 114.431 114.554 0.171 0.000 2.885 230 T HA 0.646 4.996 4.350 0.000 0.000 0.322 230 T C -2.376 172.380 174.700 0.093 0.000 1.387 230 T CA -0.449 61.807 62.100 0.261 0.000 1.041 230 T CB 1.037 69.961 68.868 0.093 0.000 1.287 230 T HN 0.534 nan 8.240 nan 0.000 0.491 231 F N 3.419 123.305 119.950 -0.107 0.000 2.477 231 F HA 0.641 5.168 4.527 0.000 0.000 0.335 231 F C -0.294 175.350 175.800 -0.261 0.000 1.130 231 F CA -0.876 56.963 58.000 -0.270 0.000 0.948 231 F CB 1.593 40.280 39.000 -0.522 0.000 1.154 231 F HN 0.310 nan 8.300 nan 0.000 0.439 232 L N 4.742 125.859 121.223 -0.176 0.000 2.331 232 L HA 0.741 5.082 4.340 0.000 0.000 0.275 232 L C -0.909 175.763 176.870 -0.330 0.000 1.022 232 L CA -0.889 53.739 54.840 -0.354 0.000 0.812 232 L CB 1.948 43.798 42.059 -0.348 0.000 1.257 232 L HN 0.255 nan 8.230 nan 0.000 0.435 233 V N 3.217 122.817 119.914 -0.524 0.000 2.577 233 V HA 0.370 4.490 4.120 0.000 0.000 0.294 233 V C -0.805 175.014 176.094 -0.458 0.000 1.052 233 V CA -0.613 61.483 62.300 -0.340 0.000 0.891 233 V CB 1.616 33.334 31.823 -0.175 0.000 1.017 233 V HN 0.422 nan 8.190 nan 0.000 0.436 234 F N 4.397 124.325 119.950 -0.037 0.000 2.436 234 F HA 0.788 5.315 4.527 0.000 0.000 0.340 234 F C 0.209 176.007 175.800 -0.004 0.000 1.113 234 F CA -0.593 57.392 58.000 -0.024 0.000 1.022 234 F CB 2.035 41.025 39.000 -0.018 0.000 1.128 234 F HN 0.309 nan 8.300 nan 0.000 0.466 235 M N 3.864 123.573 119.600 0.182 0.000 2.090 235 M HA 0.437 4.917 4.480 0.000 0.000 0.277 235 M C -0.677 175.718 176.300 0.158 0.000 0.935 235 M CA -0.087 55.289 55.300 0.126 0.000 0.966 235 M CB 1.896 34.539 32.600 0.072 0.000 1.635 235 M HN 0.673 nan 8.290 nan 0.000 0.446 236 S N 1.167 116.966 115.700 0.166 0.000 2.656 236 S HA 0.431 4.901 4.470 0.000 0.000 0.265 236 S C -1.368 173.331 174.600 0.165 0.000 1.132 236 S CA -0.880 57.476 58.200 0.259 0.000 0.819 236 S CB 0.776 64.175 63.200 0.332 0.000 1.119 236 S HN 0.808 nan 8.310 nan 0.000 0.476 237 H N -0.167 118.931 119.070 0.046 0.000 2.730 237 H HA 0.610 5.166 4.556 0.000 0.000 0.376 237 H C 0.456 175.723 175.328 -0.103 0.000 1.299 237 H CA 1.731 57.697 56.048 -0.136 0.000 1.447 237 H CB 0.638 30.151 29.762 -0.416 0.000 1.493 237 H HN 1.056 nan 8.280 nan 0.000 0.619 238 G N 1.000 109.498 108.800 -0.503 0.000 2.623 238 G HA2 0.449 4.409 3.960 0.000 0.000 0.290 238 G HA3 0.449 4.409 3.960 0.000 0.000 0.290 238 G C -1.412 173.328 174.900 -0.267 0.000 1.437 238 G CA -0.373 44.571 45.100 -0.259 0.000 0.798 238 G HN 0.866 nan 8.290 nan 0.000 0.488 239 I N -2.427 118.048 120.570 -0.159 0.000 3.206 239 I HA 0.738 4.908 4.170 0.000 0.000 0.313 239 I C 1.492 177.556 176.117 -0.088 0.000 1.103 239 I CA -1.331 59.910 61.300 -0.100 0.000 0.985 239 I CB 2.132 40.101 38.000 -0.053 0.000 1.240 239 I HN 0.576 nan 8.210 nan 0.000 0.464 240 R N 1.450 121.914 120.500 -0.059 0.000 2.117 240 R HA -0.188 4.152 4.340 0.000 0.000 0.243 240 R C 1.432 177.698 176.300 -0.057 0.000 1.143 240 R CA 2.364 58.431 56.100 -0.054 0.000 0.968 240 R CB -0.486 29.792 30.300 -0.037 0.000 0.863 240 R HN 0.800 nan 8.270 nan 0.000 0.444 241 E N -0.991 119.177 120.200 -0.053 0.000 2.107 241 E HA 0.205 4.555 4.350 0.000 0.000 0.191 241 E C 0.615 177.171 176.600 -0.073 0.000 0.982 241 E CA 1.301 57.669 56.400 -0.053 0.000 0.809 241 E CB 0.195 29.875 29.700 -0.035 0.000 0.756 241 E HN 0.550 nan 8.360 nan 0.000 0.459 242 G N -1.245 107.499 108.800 -0.093 0.000 2.324 242 G HA2 0.255 4.215 3.960 0.000 0.000 0.293 242 G HA3 0.255 4.215 3.960 0.000 0.000 0.293 242 G C -1.342 173.479 174.900 -0.132 0.000 1.297 242 G CA -0.988 44.044 45.100 -0.113 0.000 0.853 242 G HN -0.026 nan 8.290 nan 0.000 0.535 243 I N 0.138 120.622 120.570 -0.143 0.000 2.872 243 I HA 0.229 4.399 4.170 0.000 0.000 0.291 243 I C 0.704 176.768 176.117 -0.088 0.000 1.216 243 I CA 0.157 61.389 61.300 -0.112 0.000 1.424 243 I CB 0.402 38.309 38.000 -0.156 0.000 1.351 243 I HN 0.435 nan 8.210 nan 0.000 0.592 244 C N 5.433 124.722 119.300 -0.018 0.000 2.281 244 C HA 0.638 5.098 4.460 0.000 0.000 0.325 244 C C 0.994 176.122 174.990 0.229 0.000 1.282 244 C CA -0.794 58.224 59.018 -0.001 0.000 1.640 244 C CB -0.222 27.488 27.740 -0.050 0.000 2.288 244 C HN 0.982 nan 8.230 nan 0.000 0.507 245 G N 2.265 111.175 108.800 0.184 0.000 2.667 245 G HA2 0.223 4.183 3.960 0.000 0.000 0.250 245 G HA3 0.223 4.183 3.960 0.000 0.000 0.250 245 G C 0.907 175.986 174.900 0.298 0.000 1.212 245 G CA -0.368 44.843 45.100 0.185 0.000 0.874 245 G HN 0.946 nan 8.290 nan 0.000 0.561 246 K N -0.677 119.756 120.400 0.054 0.000 2.360 246 K HA -0.011 4.309 4.320 0.000 0.000 0.201 246 K C 1.650 178.351 176.600 0.169 0.000 1.046 246 K CA 1.376 57.603 56.287 -0.101 0.000 0.945 246 K CB 0.046 32.355 32.500 -0.318 0.000 0.750 246 K HN 0.343 nan 8.250 nan 0.000 0.464 247 K N 0.550 121.047 120.400 0.162 0.000 2.397 247 K HA 0.034 4.354 4.320 0.000 0.000 0.202 247 K C -0.463 176.228 176.600 0.152 0.000 1.022 247 K CA -0.319 56.046 56.287 0.130 0.000 1.141 247 K CB 0.117 32.659 32.500 0.070 0.000 0.857 247 K HN 0.254 nan 8.250 nan 0.000 0.514 248 H N 0.184 119.332 119.070 0.130 0.000 2.871 248 H HA 0.182 4.738 4.556 0.000 0.000 0.355 248 H C -0.427 174.917 175.328 0.028 0.000 1.092 248 H CA 0.768 56.861 56.048 0.074 0.000 1.420 248 H CB 0.673 30.483 29.762 0.080 0.000 1.400 248 H HN 0.145 nan 8.280 nan 0.000 0.604 249 S N 1.834 117.085 115.700 -0.749 0.000 2.595 249 S HA 0.162 4.632 4.470 0.000 0.000 0.270 249 S C 0.430 174.715 174.600 -0.524 0.000 1.145 249 S CA -0.491 57.418 58.200 -0.485 0.000 0.825 249 S CB 1.067 64.145 63.200 -0.204 0.000 1.107 249 S HN 0.794 nan 8.310 nan 0.000 0.461 250 E N 0.781 120.818 120.200 -0.271 0.000 2.051 250 E HA -0.211 4.139 4.350 0.000 0.000 0.192 250 E C 1.569 178.097 176.600 -0.120 0.000 0.991 250 E CA 1.636 57.941 56.400 -0.157 0.000 0.799 250 E CB -0.329 29.323 29.700 -0.081 0.000 0.748 250 E HN 0.658 nan 8.360 nan 0.000 0.449 251 Q N 0.487 120.224 119.800 -0.106 0.000 2.046 251 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 251 Q C 0.879 176.836 176.000 -0.071 0.000 0.975 251 Q CA 1.001 56.763 55.803 -0.069 0.000 0.836 251 Q CB 0.057 28.763 28.738 -0.054 0.000 0.896 251 Q HN 0.234 nan 8.270 nan 0.000 0.428 252 V N -1.193 118.661 119.914 -0.101 0.000 2.340 252 V HA 0.482 4.603 4.120 0.000 0.000 0.277 252 V C -2.739 173.288 176.094 -0.113 0.000 1.017 252 V CA -2.764 59.491 62.300 -0.074 0.000 0.820 252 V CB 1.070 32.868 31.823 -0.042 0.000 1.028 252 V HN -0.090 nan 8.190 nan 0.000 0.436 253 P HA 0.364 nan 4.420 nan 0.000 0.272 253 P C -0.589 176.832 177.300 0.202 0.000 1.223 253 P CA 0.300 63.441 63.100 0.069 0.000 0.784 253 P CB 0.638 32.426 31.700 0.148 0.000 0.923 254 D N 1.903 122.587 120.400 0.474 0.000 2.823 254 D HA 0.198 4.838 4.640 0.000 0.000 0.255 254 D C -0.894 175.503 176.300 0.161 0.000 1.257 254 D CA -0.317 53.831 54.000 0.247 0.000 0.803 254 D CB -0.263 40.666 40.800 0.216 0.000 1.384 254 D HN 0.109 nan 8.370 nan 0.000 0.541 255 I N -0.400 120.214 120.570 0.073 0.000 2.797 255 I HA 0.707 4.877 4.170 0.000 0.000 0.307 255 I C -1.521 174.577 176.117 -0.031 0.000 1.033 255 I CA -1.406 59.872 61.300 -0.036 0.000 1.071 255 I CB 1.457 39.401 38.000 -0.093 0.000 1.255 255 I HN 0.173 nan 8.210 nan 0.000 0.445 256 L N 3.642 124.820 121.223 -0.074 0.000 2.366 256 L HA 0.496 4.836 4.340 0.000 0.000 0.266 256 L C -0.132 176.666 176.870 -0.120 0.000 1.010 256 L CA -0.075 54.709 54.840 -0.093 0.000 0.879 256 L CB 1.003 42.980 42.059 -0.136 0.000 1.228 256 L HN 0.716 nan 8.230 nan 0.000 0.439 257 Q N 1.800 121.553 119.800 -0.078 0.000 2.369 257 Q HA -0.021 4.319 4.340 0.000 0.000 0.295 257 Q C 0.935 176.884 176.000 -0.086 0.000 1.075 257 Q CA 0.514 56.272 55.803 -0.074 0.000 0.941 257 Q CB 0.681 29.391 28.738 -0.046 0.000 1.260 257 Q HN 0.757 nan 8.270 nan 0.000 0.417 258 L N 2.632 123.806 121.223 -0.081 0.000 2.093 258 L HA -0.149 4.191 4.340 0.000 0.000 0.208 258 L C 1.475 178.362 176.870 0.028 0.000 1.085 258 L CA 1.921 56.734 54.840 -0.044 0.000 0.755 258 L CB -0.663 41.361 42.059 -0.058 0.000 0.904 258 L HN 0.833 nan 8.230 nan 0.000 0.435 259 N N -1.008 117.670 118.700 -0.038 0.000 2.272 259 N HA -0.221 4.519 4.740 0.000 0.000 0.185 259 N C 1.766 177.319 175.510 0.072 0.000 1.014 259 N CA 0.908 53.944 53.050 -0.023 0.000 0.870 259 N CB 0.049 38.504 38.487 -0.052 0.000 0.975 259 N HN 0.513 nan 8.380 nan 0.000 0.433 260 A N 1.067 123.914 122.820 0.046 0.000 1.898 260 A HA -0.062 4.258 4.320 0.000 0.000 0.216 260 A C 2.049 179.686 177.584 0.088 0.000 1.181 260 A CA 0.787 52.854 52.037 0.051 0.000 0.620 260 A CB -0.520 18.486 19.000 0.010 0.000 0.819 260 A HN 0.325 nan 8.150 nan 0.000 0.442 261 I N -1.828 118.799 120.570 0.094 0.000 2.335 261 I HA -0.245 3.925 4.170 0.000 0.000 0.251 261 I C 2.014 178.209 176.117 0.129 0.000 1.129 261 I CA 1.258 62.624 61.300 0.109 0.000 1.402 261 I CB -0.345 37.699 38.000 0.073 0.000 1.069 261 I HN 0.257 nan 8.210 nan 0.000 0.424 262 F N 0.781 120.740 119.950 0.015 0.000 2.456 262 F HA -0.048 4.479 4.527 0.000 0.000 0.298 262 F C 2.203 178.019 175.800 0.026 0.000 1.104 262 F CA 1.044 59.056 58.000 0.021 0.000 1.435 262 F CB -0.587 38.416 39.000 0.005 0.000 1.078 262 F HN 0.098 nan 8.300 nan 0.000 0.546 263 N N -0.456 118.355 118.700 0.186 0.000 2.207 263 N HA -0.116 4.624 4.740 0.000 0.000 0.182 263 N C 1.778 177.339 175.510 0.086 0.000 1.020 263 N CA 0.817 53.937 53.050 0.116 0.000 0.858 263 N CB -0.110 38.430 38.487 0.087 0.000 0.991 263 N HN 0.208 nan 8.380 nan 0.000 0.427 264 M N 0.543 120.191 119.600 0.080 0.000 2.460 264 M HA -0.010 4.470 4.480 0.000 0.000 0.263 264 M C 0.713 177.059 176.300 0.077 0.000 1.071 264 M CA 1.156 56.499 55.300 0.072 0.000 1.096 264 M CB 0.324 32.969 32.600 0.074 0.000 1.408 264 M HN 0.081 nan 8.290 nan 0.000 0.463 265 L N -0.603 120.654 121.223 0.058 0.000 3.168 265 L HA 0.244 4.584 4.340 0.000 0.000 0.277 265 L C 0.357 177.237 176.870 0.017 0.000 1.245 265 L CA -0.555 54.309 54.840 0.040 0.000 1.035 265 L CB -0.769 41.293 42.059 0.005 0.000 1.399 265 L HN 0.290 nan 8.230 nan 0.000 0.580 266 N N -1.589 117.137 118.700 0.044 0.000 2.366 266 N HA 0.071 4.811 4.740 0.000 0.000 0.277 266 N C 0.367 175.904 175.510 0.045 0.000 1.275 266 N CA -0.413 52.666 53.050 0.048 0.000 0.964 266 N CB 0.435 38.965 38.487 0.073 0.000 1.167 266 N HN -0.157 nan 8.380 nan 0.000 0.568 267 T N -1.246 113.335 114.554 0.044 0.000 3.163 267 T HA -0.055 4.295 4.350 0.000 0.000 0.260 267 T C 1.302 176.027 174.700 0.043 0.000 1.156 267 T CA 0.766 62.890 62.100 0.040 0.000 1.072 267 T CB -0.216 68.675 68.868 0.038 0.000 0.937 267 T HN 0.546 nan 8.240 nan 0.000 0.528 268 K N 0.985 121.415 120.400 0.050 0.000 2.350 268 K HA 0.142 4.462 4.320 0.000 0.000 0.196 268 K C 0.916 177.554 176.600 0.064 0.000 1.084 268 K CA 0.390 56.708 56.287 0.051 0.000 0.967 268 K CB 0.320 32.849 32.500 0.049 0.000 0.950 268 K HN 0.175 nan 8.250 nan 0.000 0.512 269 N N -0.732 118.014 118.700 0.076 0.000 2.187 269 N HA 0.098 4.839 4.740 0.000 0.000 0.212 269 N C -0.951 174.640 175.510 0.134 0.000 1.152 269 N CA -0.157 52.956 53.050 0.106 0.000 0.872 269 N CB 1.413 39.955 38.487 0.093 0.000 1.025 269 N HN 0.057 nan 8.380 nan 0.000 0.514 270 C N 1.061 120.422 119.300 0.102 0.000 2.808 270 C HA 0.256 4.716 4.460 0.000 0.000 0.236 270 C C -2.045 172.984 174.990 0.065 0.000 1.021 270 C CA -0.918 58.165 59.018 0.107 0.000 0.966 270 C CB 0.062 27.865 27.740 0.104 0.000 1.763 270 C HN 0.169 nan 8.230 nan 0.000 0.687 271 P HA -0.020 nan 4.420 nan 0.000 0.236 271 P C 1.184 178.502 177.300 0.030 0.000 1.172 271 P CA 1.056 64.177 63.100 0.035 0.000 0.759 271 P CB 0.139 31.855 31.700 0.028 0.000 0.843 272 S N -0.175 115.551 115.700 0.042 0.000 2.436 272 S HA 0.074 4.544 4.470 0.000 0.000 0.228 272 S C 1.728 176.342 174.600 0.023 0.000 1.014 272 S CA 0.533 58.761 58.200 0.045 0.000 0.950 272 S CB -0.527 62.725 63.200 0.087 0.000 0.784 272 S HN 0.197 nan 8.310 nan 0.000 0.504 273 L N 1.236 122.454 121.223 -0.008 0.000 2.592 273 L HA 0.199 4.539 4.340 0.000 0.000 0.227 273 L C 1.037 177.886 176.870 -0.036 0.000 1.127 273 L CA -0.075 54.727 54.840 -0.063 0.000 0.884 273 L CB -0.056 41.923 42.059 -0.134 0.000 1.065 273 L HN 0.202 nan 8.230 nan 0.000 0.457 274 K N 1.284 121.682 120.400 -0.003 0.000 2.561 274 K HA -0.170 4.150 4.320 0.000 0.000 0.280 274 K C -0.078 176.536 176.600 0.024 0.000 0.975 274 K CA 0.601 56.896 56.287 0.014 0.000 1.024 274 K CB 0.388 32.903 32.500 0.025 0.000 0.883 274 K HN 0.089 nan 8.250 nan 0.000 0.496 275 D N 1.230 121.657 120.400 0.045 0.000 3.059 275 D HA -0.165 4.475 4.640 0.000 0.000 0.220 275 D C -0.963 175.386 176.300 0.082 0.000 1.169 275 D CA 1.323 55.381 54.000 0.095 0.000 0.902 275 D CB -0.518 40.340 40.800 0.096 0.000 1.116 275 D HN 0.621 nan 8.370 nan 0.000 0.417 276 K N 0.423 120.803 120.400 -0.033 0.000 2.324 276 K HA 0.420 4.740 4.320 0.000 0.000 0.253 276 K C -2.619 173.802 176.600 -0.298 0.000 0.932 276 K CA -1.753 54.440 56.287 -0.155 0.000 0.799 276 K CB 2.515 34.957 32.500 -0.096 0.000 1.154 276 K HN -0.153 nan 8.250 nan 0.000 0.425 277 P HA -0.003 nan 4.420 nan 0.000 0.263 277 P C -1.129 175.987 177.300 -0.305 0.000 1.195 277 P CA 0.038 62.828 63.100 -0.516 0.000 0.762 277 P CB 0.319 31.628 31.700 -0.653 0.000 0.799 278 K N 2.523 122.760 120.400 -0.272 0.000 2.527 278 K HA 0.361 4.681 4.320 0.000 0.000 0.240 278 K C -0.674 175.724 176.600 -0.336 0.000 0.989 278 K CA -0.835 55.288 56.287 -0.274 0.000 0.985 278 K CB 1.350 33.711 32.500 -0.232 0.000 1.221 278 K HN 0.163 nan 8.250 nan 0.000 0.458 279 V N 4.971 124.586 119.914 -0.499 0.000 2.427 279 V HA 0.251 4.371 4.120 0.000 0.000 0.268 279 V C 0.181 176.021 176.094 -0.423 0.000 1.046 279 V CA -0.349 61.624 62.300 -0.546 0.000 0.970 279 V CB 0.359 31.602 31.823 -0.968 0.000 1.001 279 V HN 0.615 nan 8.190 nan 0.000 0.476 280 I N 6.596 127.030 120.570 -0.227 0.000 2.330 280 I HA 0.471 4.641 4.170 0.000 0.000 0.289 280 I C -0.364 175.753 176.117 0.001 0.000 1.001 280 I CA -0.236 61.007 61.300 -0.095 0.000 1.193 280 I CB 1.492 39.473 38.000 -0.032 0.000 1.345 280 I HN 0.437 nan 8.210 nan 0.000 0.461 281 I N 7.438 128.022 120.570 0.022 0.000 2.404 281 I HA 0.469 4.639 4.170 0.000 0.000 0.293 281 I C -0.531 175.660 176.117 0.124 0.000 0.992 281 I CA -0.381 60.955 61.300 0.060 0.000 1.149 281 I CB 1.743 39.772 38.000 0.049 0.000 1.315 281 I HN 0.402 nan 8.210 nan 0.000 0.446 282 I N 5.600 126.242 120.570 0.120 0.000 2.533 282 I HA 0.296 4.466 4.170 0.000 0.000 0.290 282 I C -0.738 175.425 176.117 0.075 0.000 1.056 282 I CA -0.657 60.727 61.300 0.141 0.000 1.057 282 I CB 2.025 40.099 38.000 0.124 0.000 1.240 282 I HN 0.418 nan 8.210 nan 0.000 0.423 283 Q N 6.118 125.963 119.800 0.075 0.000 2.508 283 Q HA 0.834 5.174 4.340 0.000 0.000 0.247 283 Q C -1.547 174.469 176.000 0.026 0.000 1.047 283 Q CA -0.366 55.461 55.803 0.040 0.000 0.783 283 Q CB 1.500 30.262 28.738 0.041 0.000 1.172 283 Q HN 0.779 nan 8.270 nan 0.000 0.515 284 A N 1.772 124.584 122.820 -0.014 0.000 2.608 284 A HA 0.601 4.922 4.320 0.000 0.000 0.292 284 A C -0.934 176.580 177.584 -0.116 0.000 1.066 284 A CA -0.766 51.232 52.037 -0.065 0.000 0.676 284 A CB 0.848 19.813 19.000 -0.058 0.000 1.277 284 A HN 0.647 nan 8.150 nan 0.000 0.413 285 C N 0.857 120.031 119.300 -0.210 0.000 2.637 285 C HA 0.336 4.797 4.460 0.000 0.000 0.418 285 C C 1.667 176.546 174.990 -0.186 0.000 1.319 285 C CA -0.045 58.845 59.018 -0.212 0.000 1.949 285 C CB -0.333 27.216 27.740 -0.319 0.000 2.639 285 C HN 0.841 nan 8.230 nan 0.000 0.594 286 R N 1.647 122.072 120.500 -0.125 0.000 2.427 286 R HA 0.362 4.702 4.340 0.000 0.000 0.262 286 R C 0.903 177.150 176.300 -0.087 0.000 0.943 286 R CA 0.334 56.374 56.100 -0.100 0.000 1.081 286 R CB 0.258 30.513 30.300 -0.074 0.000 1.166 286 R HN 0.995 nan 8.270 nan 0.000 0.534 287 G N -0.384 108.358 108.800 -0.097 0.000 2.452 287 G HA2 -0.054 3.906 3.960 0.000 0.000 0.224 287 G HA3 -0.054 3.906 3.960 0.000 0.000 0.224 287 G C -0.986 173.879 174.900 -0.058 0.000 1.208 287 G CA -0.436 44.625 45.100 -0.065 0.000 0.946 287 G HN -0.008 nan 8.290 nan 0.000 0.481 288 D N -0.086 120.294 120.400 -0.033 0.000 2.531 288 D HA 0.167 4.807 4.640 0.000 0.000 0.263 288 D C 1.174 177.461 176.300 -0.021 0.000 1.057 288 D CA 0.810 54.798 54.000 -0.019 0.000 0.909 288 D CB 0.439 41.238 40.800 -0.001 0.000 1.236 288 D HN 0.368 nan 8.370 nan 0.000 0.494 289 S N 2.602 118.288 115.700 -0.023 0.000 2.558 289 S HA 0.046 4.516 4.470 0.000 0.000 0.287 289 S C -1.561 173.018 174.600 -0.036 0.000 1.321 289 S CA -0.619 57.567 58.200 -0.024 0.000 1.048 289 S CB 0.641 63.826 63.200 -0.025 0.000 0.844 289 S HN 0.098 nan 8.310 nan 0.000 0.512 290 P HA 0.163 nan 4.420 nan 0.000 0.229 290 P C 1.156 178.414 177.300 -0.070 0.000 1.160 290 P CA 0.986 64.054 63.100 -0.054 0.000 0.777 290 P CB -0.282 31.382 31.700 -0.061 0.000 0.814 291 G N -0.835 107.925 108.800 -0.068 0.000 2.184 291 G HA2 -0.222 3.739 3.960 0.000 0.000 0.264 291 G HA3 -0.222 3.739 3.960 0.000 0.000 0.264 291 G C 0.212 175.054 174.900 -0.097 0.000 0.975 291 G CA 0.311 45.367 45.100 -0.073 0.000 0.642 291 G HN 0.457 nan 8.290 nan 0.000 0.536 292 V N -1.263 118.571 119.914 -0.133 0.000 2.532 292 V HA 0.862 4.982 4.120 0.000 0.000 0.295 292 V C 0.472 176.432 176.094 -0.223 0.000 1.041 292 V CA -0.885 61.299 62.300 -0.195 0.000 0.926 292 V CB 1.861 33.520 31.823 -0.274 0.000 0.992 292 V HN 0.789 nan 8.190 nan 0.000 0.457 293 V N 3.938 123.730 119.914 -0.204 0.000 2.735 293 V HA 0.594 4.714 4.120 0.000 0.000 0.310 293 V C -1.070 174.972 176.094 -0.087 0.000 1.061 293 V CA -0.769 61.456 62.300 -0.125 0.000 0.913 293 V CB 1.918 33.726 31.823 -0.026 0.000 1.005 293 V HN 0.967 nan 8.190 nan 0.000 0.428 294 W N 6.311 127.672 121.300 0.101 0.000 2.202 294 W HA 0.550 5.210 4.660 0.000 0.000 0.332 294 W C -0.375 176.286 176.519 0.237 0.000 1.263 294 W CA -0.035 57.396 57.345 0.143 0.000 1.223 294 W CB 1.006 30.510 29.460 0.073 0.000 1.128 294 W HN 0.621 nan 8.180 nan 0.000 0.573 295 F N 1.622 121.757 119.950 0.308 0.000 2.639 295 F HA 0.423 4.950 4.527 0.000 0.000 0.320 295 F C -1.242 174.650 175.800 0.153 0.000 1.128 295 F CA -2.120 55.980 58.000 0.167 0.000 1.037 295 F CB 0.641 39.699 39.000 0.095 0.000 1.288 295 F HN 0.371 nan 8.300 nan 0.000 0.463 296 K N 2.929 123.136 120.400 -0.321 0.000 2.130 296 K HA 0.643 4.963 4.320 0.000 0.000 0.268 296 K C -1.057 175.232 176.600 -0.519 0.000 0.983 296 K CA -0.538 55.496 56.287 -0.422 0.000 0.893 296 K CB 1.641 34.038 32.500 -0.173 0.000 1.066 296 K HN 0.680 nan 8.250 nan 0.000 0.450 297 D N 0.000 120.125 120.400 -0.458 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 53.845 54.000 -0.259 0.000 0.868 297 D CB 0.000 40.670 40.800 -0.216 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683