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 2fqq_1_A DATA FIRST_RESID 151 DATA SEQUENCE EIYPIMDKSS RTRLALIICN EEFDSIPRRT GAEVDITGMT MLLQNLGYSV DATA SEQUENCE DVKKNLTASD MTTELEAFAH RPEHKTSDST FLVFMSHGIR EGICGKKHSE DATA SEQUENCE QVPDILQLNA IFNMLNTKNC PSLKDKPKVI IIQAARGDSP 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 151 E HA 0.000 nan 4.350 nan 0.000 0.291 151 E C 0.000 176.542 176.600 -0.096 0.000 1.382 151 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 151 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 152 I N 1.237 121.761 120.570 -0.078 0.000 2.569 152 I HA 0.357 4.527 4.170 -0.001 0.000 0.296 152 I C -0.387 175.701 176.117 -0.048 0.000 1.028 152 I CA -1.091 60.184 61.300 -0.042 0.000 1.082 152 I CB 1.110 39.123 38.000 0.022 0.000 1.264 152 I HN 0.026 nan 8.210 nan 0.000 0.429 153 Y N 5.783 126.098 120.300 0.024 0.000 2.729 153 Y HA 0.056 4.606 4.550 -0.000 0.000 0.331 153 Y C -1.579 174.337 175.900 0.027 0.000 1.208 153 Y CA -1.181 56.935 58.100 0.027 0.000 1.521 153 Y CB -0.231 38.249 38.460 0.035 0.000 1.233 153 Y HN 0.276 nan 8.280 nan 0.000 0.539 154 P HA 0.086 nan 4.420 nan 0.000 0.270 154 P C -0.434 176.928 177.300 0.103 0.000 1.242 154 P CA 0.017 63.180 63.100 0.105 0.000 0.768 154 P CB 0.157 31.903 31.700 0.076 0.000 0.820 155 I N 0.251 120.867 120.570 0.077 0.000 2.532 155 I HA 0.451 4.621 4.170 -0.001 0.000 0.292 155 I C 0.469 176.603 176.117 0.029 0.000 1.014 155 I CA -1.114 60.218 61.300 0.054 0.000 1.340 155 I CB 0.728 38.755 38.000 0.045 0.000 1.422 155 I HN 0.173 nan 8.210 nan 0.000 0.528 156 M N 3.427 123.034 119.600 0.012 0.000 2.274 156 M HA 0.235 4.715 4.480 -0.001 0.000 0.344 156 M C -0.256 176.035 176.300 -0.015 0.000 1.161 156 M CA -0.267 55.031 55.300 -0.002 0.000 1.126 156 M CB 0.935 33.529 32.600 -0.010 0.000 1.522 156 M HN 0.708 nan 8.290 nan 0.000 0.461 157 D N 2.456 122.848 120.400 -0.013 0.000 2.458 157 D HA -0.005 4.635 4.640 -0.001 0.000 0.243 157 D C 0.723 177.006 176.300 -0.029 0.000 1.146 157 D CA 0.592 54.581 54.000 -0.017 0.000 0.877 157 D CB 0.900 41.693 40.800 -0.012 0.000 1.176 157 D HN 0.572 nan 8.370 nan 0.000 0.461 158 K N 1.688 122.069 120.400 -0.032 0.000 2.147 158 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 158 K C 1.779 178.357 176.600 -0.038 0.000 1.049 158 K CA 1.286 57.547 56.287 -0.043 0.000 0.936 158 K CB 0.015 32.491 32.500 -0.040 0.000 0.722 158 K HN 0.540 nan 8.250 nan 0.000 0.446 159 S N -0.048 115.635 115.700 -0.028 0.000 2.382 159 S HA -0.106 4.363 4.470 -0.001 0.000 0.228 159 S C 1.144 175.729 174.600 -0.025 0.000 1.027 159 S CA 1.106 59.291 58.200 -0.024 0.000 0.991 159 S CB -0.136 63.053 63.200 -0.018 0.000 0.823 159 S HN 0.255 nan 8.310 nan 0.000 0.469 160 S N 1.171 116.855 115.700 -0.026 0.000 2.235 160 S HA 0.616 5.085 4.470 -0.001 0.000 0.152 160 S C -0.450 174.131 174.600 -0.031 0.000 1.649 160 S CA -1.136 57.048 58.200 -0.026 0.000 1.277 160 S CB 0.261 63.450 63.200 -0.019 0.000 1.299 160 S HN 0.789 nan 8.310 nan 0.000 0.388 161 R N -0.859 119.615 120.500 -0.043 0.000 2.771 161 R HA 0.794 5.134 4.340 -0.001 0.000 0.274 161 R C -1.066 175.194 176.300 -0.066 0.000 0.987 161 R CA -0.813 55.255 56.100 -0.053 0.000 0.908 161 R CB 1.111 31.373 30.300 -0.062 0.000 1.213 161 R HN 0.185 nan 8.270 nan 0.000 0.468 162 T N -0.546 113.964 114.554 -0.073 0.000 3.401 162 T HA 0.390 4.740 4.350 -0.001 0.000 0.341 162 T C -0.177 174.459 174.700 -0.106 0.000 1.674 162 T CA -0.890 61.157 62.100 -0.087 0.000 1.600 162 T CB 0.063 68.878 68.868 -0.088 0.000 0.974 162 T HN 0.491 nan 8.240 nan 0.000 0.672 163 R N 1.131 121.565 120.500 -0.110 0.000 2.537 163 R HA 0.509 4.848 4.340 -0.001 0.000 0.280 163 R C -0.830 175.492 176.300 0.037 0.000 1.058 163 R CA -0.496 55.555 56.100 -0.082 0.000 1.057 163 R CB 0.474 30.557 30.300 -0.362 0.000 0.973 163 R HN 0.397 nan 8.270 nan 0.000 0.438 164 L N 1.999 123.316 121.223 0.156 0.000 2.436 164 L HA 0.621 4.961 4.340 -0.001 0.000 0.268 164 L C -1.292 175.860 176.870 0.471 0.000 0.974 164 L CA -0.179 54.766 54.840 0.175 0.000 0.826 164 L CB 2.075 44.006 42.059 -0.212 0.000 1.291 164 L HN 0.786 nan 8.230 nan 0.000 0.406 165 A N 3.989 127.056 122.820 0.412 0.000 2.454 165 A HA 0.871 5.191 4.320 -0.001 0.000 0.302 165 A C -2.020 175.582 177.584 0.031 0.000 1.079 165 A CA -0.520 51.674 52.037 0.262 0.000 0.731 165 A CB 1.739 20.776 19.000 0.062 0.000 1.299 165 A HN 0.678 nan 8.150 nan 0.000 0.413 166 L N 1.724 122.752 121.223 -0.326 0.000 2.381 166 L HA 0.749 5.088 4.340 -0.001 0.000 0.274 166 L C -1.433 175.175 176.870 -0.437 0.000 0.988 166 L CA -0.211 54.299 54.840 -0.551 0.000 0.824 166 L CB 1.379 42.691 42.059 -1.245 0.000 1.263 166 L HN 0.591 nan 8.230 nan 0.000 0.410 167 I N 6.454 126.826 120.570 -0.330 0.000 2.410 167 I HA 0.416 4.585 4.170 -0.001 0.000 0.286 167 I C -0.786 175.149 176.117 -0.303 0.000 1.009 167 I CA -0.388 60.730 61.300 -0.303 0.000 1.111 167 I CB 1.605 39.494 38.000 -0.185 0.000 1.262 167 I HN 0.490 nan 8.210 nan 0.000 0.443 168 I N 6.157 126.488 120.570 -0.397 0.000 2.354 168 I HA 0.320 4.490 4.170 -0.001 0.000 0.286 168 I C -0.421 175.603 176.117 -0.155 0.000 1.007 168 I CA -0.374 60.758 61.300 -0.280 0.000 1.167 168 I CB 1.557 39.355 38.000 -0.336 0.000 1.320 168 I HN 0.542 nan 8.210 nan 0.000 0.458 169 C N 5.998 125.240 119.300 -0.097 0.000 2.455 169 C HA 0.535 4.995 4.460 -0.001 0.000 0.320 169 C C -0.485 174.474 174.990 -0.051 0.000 1.226 169 C CA -0.570 58.416 59.018 -0.052 0.000 1.569 169 C CB 0.691 28.395 27.740 -0.061 0.000 2.200 169 C HN 0.846 nan 8.230 nan 0.000 0.491 170 N N 3.033 121.722 118.700 -0.018 0.000 2.442 170 N HA 0.370 5.109 4.740 -0.001 0.000 0.274 170 N C 0.150 175.552 175.510 -0.179 0.000 1.002 170 N CA -0.309 52.666 53.050 -0.124 0.000 0.910 170 N CB 1.390 39.889 38.487 0.019 0.000 1.244 170 N HN 0.865 nan 8.380 nan 0.000 0.492 171 E N 0.975 120.961 120.200 -0.356 0.000 2.399 171 E HA 0.081 4.431 4.350 -0.001 0.000 0.206 171 E C -0.091 176.299 176.600 -0.350 0.000 0.812 171 E CA -0.110 56.170 56.400 -0.200 0.000 1.138 171 E CB 0.558 30.214 29.700 -0.073 0.000 1.140 171 E HN 0.418 nan 8.360 nan 0.000 0.536 172 E N 0.338 120.233 120.200 -0.508 0.000 2.174 172 E HA 0.376 4.725 4.350 -0.001 0.000 0.282 172 E C -1.424 174.823 176.600 -0.588 0.000 0.992 172 E CA -0.539 55.653 56.400 -0.346 0.000 0.803 172 E CB 0.676 30.270 29.700 -0.178 0.000 1.090 172 E HN 0.017 nan 8.360 nan 0.000 0.396 173 F N 1.800 121.785 119.950 0.059 0.000 2.640 173 F HA 0.265 4.792 4.527 -0.000 0.000 0.324 173 F C 0.663 176.483 175.800 0.033 0.000 1.077 173 F CA -0.741 57.294 58.000 0.058 0.000 0.965 173 F CB 1.438 40.485 39.000 0.079 0.000 1.351 173 F HN 0.408 nan 8.300 nan 0.000 0.487 174 D N -0.787 119.758 120.400 0.241 0.000 2.262 174 D HA -0.008 4.632 4.640 -0.001 0.000 0.212 174 D C 1.627 177.976 176.300 0.083 0.000 0.964 174 D CA 1.518 55.590 54.000 0.120 0.000 0.875 174 D CB 0.201 41.054 40.800 0.088 0.000 0.996 174 D HN 0.437 nan 8.370 nan 0.000 0.497 175 S N -0.398 115.344 115.700 0.070 0.000 3.056 175 S HA 0.146 4.616 4.470 -0.001 0.000 0.255 175 S C 0.905 175.478 174.600 -0.044 0.000 1.079 175 S CA -0.535 57.662 58.200 -0.004 0.000 0.810 175 S CB -0.349 62.819 63.200 -0.053 0.000 0.810 175 S HN 0.232 nan 8.310 nan 0.000 0.477 176 I N 1.738 122.242 120.570 -0.111 0.000 2.779 176 I HA 0.467 4.637 4.170 -0.001 0.000 0.285 176 I C -2.789 173.207 176.117 -0.201 0.000 1.134 176 I CA -2.191 58.941 61.300 -0.280 0.000 1.398 176 I CB -0.511 37.148 38.000 -0.570 0.000 1.404 176 I HN -0.069 nan 8.210 nan 0.000 0.587 177 P HA 0.034 nan 4.420 nan 0.000 0.266 177 P C -0.590 176.850 177.300 0.232 0.000 1.193 177 P CA -0.032 63.079 63.100 0.017 0.000 0.770 177 P CB 0.368 32.079 31.700 0.018 0.000 0.836 178 R N 2.763 123.422 120.500 0.266 0.000 2.537 178 R HA 0.104 4.444 4.340 -0.001 0.000 0.280 178 R C 0.480 176.962 176.300 0.303 0.000 1.058 178 R CA 0.175 56.481 56.100 0.344 0.000 1.057 178 R CB 0.301 30.715 30.300 0.190 0.000 0.973 178 R HN 0.440 nan 8.270 nan 0.000 0.438 179 R N 1.761 122.464 120.500 0.338 0.000 3.171 179 R HA 0.088 4.428 4.340 -0.001 0.000 0.241 179 R C 0.010 176.367 176.300 0.095 0.000 1.421 179 R CA -0.155 56.052 56.100 0.177 0.000 1.444 179 R CB 0.367 30.764 30.300 0.162 0.000 1.247 179 R HN 0.596 nan 8.270 nan 0.000 0.636 180 T N -2.015 112.585 114.554 0.077 0.000 2.907 180 T HA 0.348 4.698 4.350 -0.001 0.000 0.298 180 T C 1.278 175.995 174.700 0.028 0.000 1.017 180 T CA 0.207 62.335 62.100 0.046 0.000 1.118 180 T CB 1.624 70.518 68.868 0.044 0.000 0.948 180 T HN 0.656 nan 8.240 nan 0.000 0.531 181 G N 1.110 109.920 108.800 0.016 0.000 2.157 181 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.239 181 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.239 181 G C 0.929 175.830 174.900 0.002 0.000 0.982 181 G CA 0.106 45.211 45.100 0.008 0.000 0.650 181 G HN 1.379 nan 8.290 nan 0.000 0.527 182 A N -0.161 122.660 122.820 0.001 0.000 2.016 182 A HA 0.331 4.651 4.320 -0.001 0.000 0.217 182 A C 1.881 179.455 177.584 -0.016 0.000 1.162 182 A CA 2.119 54.152 52.037 -0.007 0.000 0.662 182 A CB -0.206 18.791 19.000 -0.005 0.000 0.812 182 A HN 0.614 nan 8.150 nan 0.000 0.450 183 E N 0.105 120.296 120.200 -0.016 0.000 2.153 183 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 183 E C 1.743 178.331 176.600 -0.019 0.000 0.988 183 E CA 1.492 57.880 56.400 -0.020 0.000 0.811 183 E CB -0.301 29.389 29.700 -0.017 0.000 0.746 183 E HN 0.318 nan 8.360 nan 0.000 0.466 184 V N 1.179 121.085 119.914 -0.014 0.000 2.427 184 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 184 V C 1.546 177.630 176.094 -0.018 0.000 1.051 184 V CA 1.959 64.250 62.300 -0.014 0.000 1.048 184 V CB -0.548 31.270 31.823 -0.009 0.000 0.666 184 V HN 0.237 nan 8.190 nan 0.000 0.456 185 D N 0.280 120.670 120.400 -0.018 0.000 2.144 185 D HA -0.065 4.575 4.640 -0.001 0.000 0.200 185 D C 2.060 178.341 176.300 -0.031 0.000 0.978 185 D CA 1.197 55.184 54.000 -0.021 0.000 0.833 185 D CB -0.125 40.664 40.800 -0.018 0.000 0.961 185 D HN 0.420 nan 8.370 nan 0.000 0.470 186 I N 0.854 121.404 120.570 -0.034 0.000 2.202 186 I HA -0.210 3.960 4.170 -0.001 0.000 0.242 186 I C 2.276 178.368 176.117 -0.042 0.000 1.091 186 I CA 1.101 62.375 61.300 -0.044 0.000 1.368 186 I CB -0.499 37.474 38.000 -0.045 0.000 1.058 186 I HN -0.069 nan 8.210 nan 0.000 0.410 187 T N 0.526 115.060 114.554 -0.033 0.000 2.759 187 T HA -0.129 4.220 4.350 -0.001 0.000 0.269 187 T C 1.946 176.627 174.700 -0.032 0.000 1.042 187 T CA 1.490 63.572 62.100 -0.030 0.000 1.140 187 T CB -0.796 68.058 68.868 -0.023 0.000 0.864 187 T HN 0.590 nan 8.240 nan 0.000 0.455 188 G N 1.346 110.127 108.800 -0.031 0.000 2.404 188 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.215 188 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.215 188 G C 1.528 176.401 174.900 -0.045 0.000 1.174 188 G CA 0.545 45.625 45.100 -0.032 0.000 0.780 188 G HN 0.271 nan 8.290 nan 0.000 0.537 189 M N 0.911 120.480 119.600 -0.052 0.000 2.200 189 M HA 0.002 4.482 4.480 -0.001 0.000 0.265 189 M C 2.698 178.946 176.300 -0.086 0.000 1.066 189 M CA 1.222 56.478 55.300 -0.073 0.000 1.127 189 M CB -1.455 31.102 32.600 -0.071 0.000 1.379 189 M HN 0.161 nan 8.290 nan 0.000 0.420 190 T N 0.627 115.140 114.554 -0.068 0.000 2.708 190 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 190 T C 1.798 176.468 174.700 -0.050 0.000 1.037 190 T CA 1.266 63.330 62.100 -0.060 0.000 1.146 190 T CB -0.125 68.714 68.868 -0.048 0.000 0.865 190 T HN 0.132 nan 8.240 nan 0.000 0.435 191 M N 0.653 120.227 119.600 -0.044 0.000 2.159 191 M HA 0.095 4.575 4.480 -0.001 0.000 0.263 191 M C 1.989 178.263 176.300 -0.042 0.000 1.063 191 M CA 0.883 56.162 55.300 -0.036 0.000 1.110 191 M CB -0.880 31.702 32.600 -0.030 0.000 1.374 191 M HN 0.171 nan 8.290 nan 0.000 0.411 192 L N -0.486 120.701 121.223 -0.060 0.000 2.005 192 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 192 L C 2.029 178.843 176.870 -0.094 0.000 1.072 192 L CA 1.808 56.602 54.840 -0.075 0.000 0.744 192 L CB -0.679 41.324 42.059 -0.093 0.000 0.895 192 L HN 0.273 nan 8.230 nan 0.000 0.433 193 L N -0.827 120.315 121.223 -0.135 0.000 2.131 193 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 193 L C 2.655 179.547 176.870 0.036 0.000 1.092 193 L CA 1.460 56.214 54.840 -0.143 0.000 0.759 193 L CB -0.536 41.375 42.059 -0.246 0.000 0.903 193 L HN 0.483 nan 8.230 nan 0.000 0.435 194 Q N -0.018 119.784 119.800 0.004 0.000 2.167 194 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 194 Q C 1.898 177.899 176.000 0.002 0.000 0.970 194 Q CA 1.109 56.921 55.803 0.016 0.000 0.855 194 Q CB 0.178 28.914 28.738 -0.003 0.000 0.911 194 Q HN 0.461 nan 8.270 nan 0.000 0.438 195 N N 0.046 118.740 118.700 -0.009 0.000 2.396 195 N HA -0.071 4.668 4.740 -0.001 0.000 0.180 195 N C 1.297 176.801 175.510 -0.011 0.000 1.028 195 N CA 0.755 53.796 53.050 -0.014 0.000 0.893 195 N CB 0.126 38.601 38.487 -0.019 0.000 0.967 195 N HN 0.313 nan 8.380 nan 0.000 0.440 196 L N -1.000 120.231 121.223 0.014 0.000 2.509 196 L HA 0.187 4.526 4.340 -0.001 0.000 0.222 196 L C 1.302 178.124 176.870 -0.080 0.000 1.123 196 L CA 0.395 55.255 54.840 0.033 0.000 0.856 196 L CB 0.047 42.190 42.059 0.139 0.000 0.985 196 L HN 0.175 nan 8.230 nan 0.000 0.456 197 G N -1.492 107.253 108.800 -0.091 0.000 2.184 197 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.206 197 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.206 197 G C -0.157 174.589 174.900 -0.258 0.000 0.995 197 G CA -0.678 44.300 45.100 -0.202 0.000 0.651 197 G HN 0.185 nan 8.290 nan 0.000 0.511 198 Y N 1.396 121.671 120.300 -0.041 0.000 2.308 198 Y HA 0.631 5.180 4.550 -0.001 0.000 0.329 198 Y C 0.979 176.868 175.900 -0.019 0.000 1.111 198 Y CA -0.089 58.000 58.100 -0.018 0.000 1.179 198 Y CB 1.814 40.263 38.460 -0.019 0.000 1.201 198 Y HN 0.090 nan 8.280 nan 0.000 0.483 199 S N 3.010 118.790 115.700 0.133 0.000 2.448 199 S HA 0.387 4.857 4.470 -0.001 0.000 0.279 199 S C -0.710 173.955 174.600 0.108 0.000 1.195 199 S CA -0.698 57.551 58.200 0.081 0.000 1.051 199 S CB -0.321 62.902 63.200 0.040 0.000 0.948 199 S HN 0.444 nan 8.310 nan 0.000 0.493 200 V N 6.196 126.149 119.914 0.064 0.000 2.383 200 V HA 0.357 4.477 4.120 -0.001 0.000 0.275 200 V C -0.083 176.023 176.094 0.019 0.000 1.036 200 V CA -0.791 61.530 62.300 0.035 0.000 0.889 200 V CB 1.406 33.225 31.823 -0.007 0.000 0.985 200 V HN 0.771 nan 8.190 nan 0.000 0.459 201 D N 3.865 124.273 120.400 0.015 0.000 2.280 201 D HA 0.409 5.049 4.640 -0.001 0.000 0.236 201 D C -0.563 175.693 176.300 -0.072 0.000 1.082 201 D CA -0.073 53.924 54.000 -0.005 0.000 0.834 201 D CB 2.359 43.188 40.800 0.048 0.000 1.100 201 D HN 0.268 nan 8.370 nan 0.000 0.486 202 V N 3.898 123.775 119.914 -0.061 0.000 2.398 202 V HA 0.284 4.403 4.120 -0.001 0.000 0.286 202 V C 0.192 176.240 176.094 -0.076 0.000 1.026 202 V CA -0.651 61.600 62.300 -0.083 0.000 0.868 202 V CB 1.636 33.420 31.823 -0.066 0.000 0.982 202 V HN 0.246 nan 8.190 nan 0.000 0.443 203 K N 4.346 124.686 120.400 -0.100 0.000 2.345 203 K HA 0.583 4.903 4.320 -0.001 0.000 0.255 203 K C -0.874 175.678 176.600 -0.080 0.000 0.934 203 K CA -0.780 55.459 56.287 -0.081 0.000 0.801 203 K CB 2.412 34.861 32.500 -0.085 0.000 1.137 203 K HN 0.439 nan 8.250 nan 0.000 0.424 204 K N 2.337 122.698 120.400 -0.065 0.000 2.244 204 K HA 0.294 4.614 4.320 -0.001 0.000 0.260 204 K C -0.523 176.031 176.600 -0.076 0.000 0.951 204 K CA -0.691 55.552 56.287 -0.073 0.000 0.826 204 K CB 1.170 33.629 32.500 -0.069 0.000 1.108 204 K HN 0.546 nan 8.250 nan 0.000 0.433 205 N N 1.979 120.616 118.700 -0.104 0.000 2.537 205 N HA -0.215 4.524 4.740 -0.001 0.000 0.286 205 N C -1.032 174.443 175.510 -0.059 0.000 1.245 205 N CA 0.782 53.757 53.050 -0.126 0.000 0.704 205 N CB -0.894 37.498 38.487 -0.157 0.000 0.910 205 N HN 0.484 nan 8.380 nan 0.000 0.542 206 L N 0.340 121.550 121.223 -0.021 0.000 2.370 206 L HA 0.525 4.865 4.340 -0.001 0.000 0.266 206 L C 1.219 178.121 176.870 0.054 0.000 1.002 206 L CA -0.932 53.918 54.840 0.016 0.000 0.818 206 L CB 2.005 44.076 42.059 0.019 0.000 1.325 206 L HN 0.367 nan 8.230 nan 0.000 0.418 207 T N -1.571 113.018 114.554 0.058 0.000 2.754 207 T HA 0.318 4.668 4.350 -0.001 0.000 0.286 207 T C 1.193 175.938 174.700 0.076 0.000 0.997 207 T CA -0.004 62.142 62.100 0.077 0.000 0.982 207 T CB 1.318 70.225 68.868 0.065 0.000 1.027 207 T HN 0.657 nan 8.240 nan 0.000 0.529 208 A N 0.416 123.281 122.820 0.075 0.000 1.933 208 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 208 A C 2.637 180.254 177.584 0.056 0.000 1.175 208 A CA 1.968 54.042 52.037 0.062 0.000 0.628 208 A CB -1.355 17.674 19.000 0.047 0.000 0.814 208 A HN 0.846 nan 8.150 nan 0.000 0.444 209 S N -0.459 115.272 115.700 0.052 0.000 2.383 209 S HA -0.150 4.320 4.470 -0.001 0.000 0.227 209 S C 1.519 176.147 174.600 0.047 0.000 1.026 209 S CA 1.655 59.882 58.200 0.045 0.000 0.981 209 S CB -0.420 62.804 63.200 0.040 0.000 0.818 209 S HN 0.578 nan 8.310 nan 0.000 0.472 210 D N 0.710 121.138 120.400 0.048 0.000 2.183 210 D HA 0.073 4.712 4.640 -0.001 0.000 0.203 210 D C 1.928 178.260 176.300 0.054 0.000 0.969 210 D CA 0.894 54.921 54.000 0.044 0.000 0.842 210 D CB -0.136 40.685 40.800 0.036 0.000 0.957 210 D HN 0.402 nan 8.370 nan 0.000 0.484 211 M N -0.102 119.539 119.600 0.069 0.000 2.254 211 M HA -0.093 4.387 4.480 -0.001 0.000 0.265 211 M C 1.780 178.142 176.300 0.103 0.000 1.066 211 M CA 1.057 56.415 55.300 0.096 0.000 1.123 211 M CB -0.100 32.584 32.600 0.139 0.000 1.388 211 M HN -0.008 nan 8.290 nan 0.000 0.425 212 T N -0.103 114.500 114.554 0.082 0.000 2.777 212 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 212 T C 1.749 176.497 174.700 0.080 0.000 1.040 212 T CA 1.884 64.030 62.100 0.077 0.000 1.141 212 T CB -0.410 68.493 68.868 0.058 0.000 0.868 212 T HN 0.401 nan 8.240 nan 0.000 0.444 213 T N 1.581 116.177 114.554 0.069 0.000 2.777 213 T HA -0.057 4.293 4.350 -0.001 0.000 0.266 213 T C 1.964 176.715 174.700 0.084 0.000 1.040 213 T CA 1.193 63.334 62.100 0.068 0.000 1.141 213 T CB -0.219 68.679 68.868 0.050 0.000 0.868 213 T HN 0.313 nan 8.240 nan 0.000 0.444 214 E N 0.765 121.012 120.200 0.077 0.000 2.106 214 E HA -0.027 4.323 4.350 -0.001 0.000 0.192 214 E C 1.880 178.552 176.600 0.119 0.000 0.984 214 E CA 0.518 56.966 56.400 0.080 0.000 0.806 214 E CB -0.384 29.339 29.700 0.037 0.000 0.750 214 E HN 0.290 nan 8.360 nan 0.000 0.458 215 L N 0.604 121.898 121.223 0.118 0.000 2.179 215 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 215 L C 2.115 179.102 176.870 0.194 0.000 1.096 215 L CA 1.658 56.590 54.840 0.152 0.000 0.779 215 L CB -0.264 41.885 42.059 0.149 0.000 0.922 215 L HN 0.171 nan 8.230 nan 0.000 0.443 216 E N -0.812 119.488 120.200 0.166 0.000 2.107 216 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 216 E C 2.067 178.828 176.600 0.268 0.000 0.982 216 E CA 0.894 57.412 56.400 0.196 0.000 0.809 216 E CB -0.024 29.766 29.700 0.150 0.000 0.756 216 E HN 0.575 nan 8.360 nan 0.000 0.459 217 A N 0.257 123.203 122.820 0.209 0.000 1.968 217 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 217 A C 1.849 179.574 177.584 0.234 0.000 1.169 217 A CA 0.658 52.813 52.037 0.198 0.000 0.638 217 A CB -0.607 18.477 19.000 0.141 0.000 0.812 217 A HN 0.455 nan 8.150 nan 0.000 0.446 218 F N 0.837 120.847 119.950 0.099 0.000 2.259 218 F HA 0.062 4.588 4.527 -0.001 0.000 0.298 218 F C 2.360 178.207 175.800 0.078 0.000 1.088 218 F CA 0.878 58.944 58.000 0.109 0.000 1.358 218 F CB -0.148 38.897 39.000 0.075 0.000 1.040 218 F HN 0.232 nan 8.300 nan 0.000 0.505 219 A N -1.047 121.788 122.820 0.025 0.000 2.014 219 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 219 A C 1.203 178.578 177.584 -0.349 0.000 1.163 219 A CA 1.482 53.364 52.037 -0.259 0.000 0.652 219 A CB -1.063 17.806 19.000 -0.219 0.000 0.808 219 A HN 0.581 nan 8.150 nan 0.000 0.449 220 H N -0.488 118.556 119.070 -0.043 0.000 2.519 220 H HA 0.215 4.771 4.556 -0.001 0.000 0.289 220 H C 0.082 175.409 175.328 -0.001 0.000 1.040 220 H CA -0.348 55.689 56.048 -0.018 0.000 1.165 220 H CB 0.194 29.956 29.762 0.001 0.000 1.462 220 H HN 0.149 nan 8.280 nan 0.000 0.555 221 R N 1.869 122.414 120.500 0.074 0.000 2.389 221 R HA 0.041 4.380 4.340 -0.001 0.000 0.295 221 R C -1.674 174.649 176.300 0.039 0.000 1.075 221 R CA -1.491 54.636 56.100 0.044 0.000 1.005 221 R CB 0.452 30.717 30.300 -0.058 0.000 0.987 221 R HN 0.265 nan 8.270 nan 0.000 0.452 222 P HA -0.038 nan 4.420 nan 0.000 0.233 222 P C 0.163 177.436 177.300 -0.046 0.000 1.167 222 P CA 0.774 63.870 63.100 -0.006 0.000 0.770 222 P CB 0.477 32.174 31.700 -0.005 0.000 0.837 223 E N -0.903 119.225 120.200 -0.119 0.000 2.204 223 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 223 E C 1.961 178.426 176.600 -0.225 0.000 0.989 223 E CA 0.852 57.138 56.400 -0.191 0.000 0.824 223 E CB -0.705 28.833 29.700 -0.269 0.000 0.756 223 E HN 0.468 nan 8.360 nan 0.000 0.477 224 H N 0.209 119.210 119.070 -0.115 0.000 2.495 224 H HA 0.050 4.606 4.556 -0.000 0.000 0.287 224 H C 1.571 176.860 175.328 -0.064 0.000 1.033 224 H CA 0.796 56.781 56.048 -0.105 0.000 1.307 224 H CB 0.336 30.001 29.762 -0.161 0.000 1.401 224 H HN 0.026 nan 8.280 nan 0.000 0.555 225 K N 0.741 121.166 120.400 0.042 0.000 2.097 225 K HA -0.052 4.267 4.320 -0.001 0.000 0.205 225 K C 1.394 177.997 176.600 0.006 0.000 1.050 225 K CA 1.349 57.648 56.287 0.020 0.000 0.938 225 K CB -0.154 32.351 32.500 0.009 0.000 0.718 225 K HN 0.363 nan 8.250 nan 0.000 0.442 226 T N -1.579 112.967 114.554 -0.013 0.000 3.258 226 T HA 0.234 4.583 4.350 -0.001 0.000 0.263 226 T C 0.312 174.996 174.700 -0.027 0.000 0.983 226 T CA -0.506 61.583 62.100 -0.019 0.000 0.907 226 T CB 0.334 69.186 68.868 -0.026 0.000 1.096 226 T HN -0.121 nan 8.240 nan 0.000 0.556 227 S N 0.931 116.624 115.700 -0.011 0.000 2.689 227 S HA 0.520 4.990 4.470 -0.001 0.000 0.306 227 S C -0.056 174.560 174.600 0.026 0.000 1.104 227 S CA -0.542 57.655 58.200 -0.005 0.000 0.973 227 S CB 1.558 64.756 63.200 -0.003 0.000 1.121 227 S HN 0.480 nan 8.310 nan 0.000 0.523 228 D N -0.206 120.214 120.400 0.033 0.000 2.489 228 D HA 0.189 4.829 4.640 -0.001 0.000 0.231 228 D C 0.280 176.618 176.300 0.062 0.000 1.114 228 D CA 0.163 54.190 54.000 0.044 0.000 0.842 228 D CB 0.073 40.892 40.800 0.032 0.000 1.133 228 D HN 0.460 nan 8.370 nan 0.000 0.506 229 S N -1.451 114.327 115.700 0.130 0.000 2.643 229 S HA 0.633 5.102 4.470 -0.001 0.000 0.270 229 S C -0.924 173.897 174.600 0.368 0.000 1.166 229 S CA -0.643 57.673 58.200 0.194 0.000 0.815 229 S CB 2.412 65.766 63.200 0.257 0.000 1.139 229 S HN 0.074 nan 8.310 nan 0.000 0.472 230 T N 0.018 114.734 114.554 0.271 0.000 2.853 230 T HA 0.702 5.051 4.350 -0.001 0.000 0.311 230 T C -2.261 172.440 174.700 0.002 0.000 1.307 230 T CA -0.454 61.827 62.100 0.303 0.000 1.019 230 T CB 0.954 70.037 68.868 0.357 0.000 1.264 230 T HN 0.496 nan 8.240 nan 0.000 0.497 231 F N 2.925 122.791 119.950 -0.140 0.000 2.529 231 F HA 0.702 5.228 4.527 -0.000 0.000 0.320 231 F C -0.735 174.953 175.800 -0.186 0.000 1.118 231 F CA -0.980 56.878 58.000 -0.236 0.000 0.915 231 F CB 1.900 40.633 39.000 -0.445 0.000 1.161 231 F HN 0.242 nan 8.300 nan 0.000 0.445 232 L N 4.881 126.065 121.223 -0.065 0.000 2.349 232 L HA 0.596 4.936 4.340 -0.001 0.000 0.278 232 L C -0.829 175.962 176.870 -0.131 0.000 0.996 232 L CA -0.759 53.977 54.840 -0.173 0.000 0.825 232 L CB 1.532 43.532 42.059 -0.099 0.000 1.243 232 L HN 0.251 nan 8.230 nan 0.000 0.412 233 V N 4.271 124.011 119.914 -0.291 0.000 2.409 233 V HA 0.485 4.604 4.120 -0.001 0.000 0.291 233 V C -0.564 175.308 176.094 -0.370 0.000 1.020 233 V CA -0.505 61.684 62.300 -0.185 0.000 0.848 233 V CB 1.686 33.437 31.823 -0.120 0.000 0.990 233 V HN 0.392 nan 8.190 nan 0.000 0.430 234 F N 4.825 124.739 119.950 -0.059 0.000 2.444 234 F HA 0.702 5.229 4.527 -0.000 0.000 0.342 234 F C 0.230 176.013 175.800 -0.027 0.000 1.121 234 F CA -0.564 57.409 58.000 -0.046 0.000 0.997 234 F CB 1.864 40.838 39.000 -0.043 0.000 1.130 234 F HN 0.253 nan 8.300 nan 0.000 0.454 235 M N 3.909 123.580 119.600 0.119 0.000 2.035 235 M HA 0.436 4.916 4.480 -0.001 0.000 0.286 235 M C -0.574 175.781 176.300 0.091 0.000 0.907 235 M CA -0.103 55.240 55.300 0.072 0.000 0.935 235 M CB 1.883 34.493 32.600 0.017 0.000 1.557 235 M HN 0.648 nan 8.290 nan 0.000 0.426 236 S N 0.160 115.916 115.700 0.093 0.000 2.724 236 S HA 0.488 4.958 4.470 -0.001 0.000 0.278 236 S C -1.311 173.290 174.600 0.001 0.000 1.190 236 S CA -0.774 57.509 58.200 0.138 0.000 0.860 236 S CB 1.298 64.644 63.200 0.243 0.000 1.206 236 S HN 0.718 nan 8.310 nan 0.000 0.507 237 H N 0.167 119.266 119.070 0.048 0.000 2.690 237 H HA 0.451 5.007 4.556 -0.001 0.000 0.365 237 H C 0.510 175.808 175.328 -0.051 0.000 1.142 237 H CA 0.768 56.780 56.048 -0.060 0.000 1.417 237 H CB 0.694 30.334 29.762 -0.204 0.000 1.446 237 H HN 0.724 nan 8.280 nan 0.000 0.599 238 G N 1.247 110.093 108.800 0.076 0.000 2.591 238 G HA2 0.532 4.491 3.960 -0.001 0.000 0.306 238 G HA3 0.532 4.491 3.960 -0.001 0.000 0.306 238 G C -0.375 174.524 174.900 -0.002 0.000 1.334 238 G CA -0.611 44.496 45.100 0.011 0.000 0.981 238 G HN 0.642 nan 8.290 nan 0.000 0.491 239 I N -1.795 118.754 120.570 -0.036 0.000 3.730 239 I HA 0.861 5.031 4.170 -0.001 0.000 0.273 239 I C 1.843 177.944 176.117 -0.026 0.000 1.166 239 I CA -1.031 60.253 61.300 -0.026 0.000 1.156 239 I CB 0.796 38.776 38.000 -0.034 0.000 1.385 239 I HN 0.550 nan 8.210 nan 0.000 0.486 240 R N 0.265 120.753 120.500 -0.020 0.000 2.096 240 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 240 R C 1.680 177.964 176.300 -0.028 0.000 1.127 240 R CA 2.303 58.392 56.100 -0.019 0.000 0.968 240 R CB -1.820 nan 30.300 nan 0.000 0.861 240 R HN 0.860 nan 8.270 nan 0.000 0.440 241 E N -1.419 118.760 120.200 -0.035 0.000 2.021 241 E HA 0.292 4.642 4.350 -0.001 0.000 0.189 241 E C 1.314 177.883 176.600 -0.051 0.000 0.980 241 E CA 1.501 57.877 56.400 -0.040 0.000 0.803 241 E CB 0.130 29.805 29.700 -0.041 0.000 0.766 241 E HN 0.729 nan 8.360 nan 0.000 0.449 242 G N -0.969 107.791 108.800 -0.067 0.000 2.552 242 G HA2 0.215 4.175 3.960 -0.001 0.000 0.137 242 G HA3 0.215 4.175 3.960 -0.001 0.000 0.137 242 G C -1.388 173.460 174.900 -0.086 0.000 1.135 242 G CA -0.852 44.202 45.100 -0.077 0.000 1.047 242 G HN -0.004 nan 8.290 nan 0.000 0.501 243 I N 1.556 122.068 120.570 -0.097 0.000 2.496 243 I HA 0.339 4.509 4.170 -0.001 0.000 0.285 243 I C 0.609 176.688 176.117 -0.062 0.000 1.080 243 I CA -0.181 61.084 61.300 -0.058 0.000 1.404 243 I CB 0.857 38.825 38.000 -0.053 0.000 1.403 243 I HN 0.438 nan 8.210 nan 0.000 0.539 244 C N 5.188 124.458 119.300 -0.049 0.000 2.539 244 C HA 0.632 5.091 4.460 -0.001 0.000 0.392 244 C C 1.178 176.227 174.990 0.099 0.000 1.269 244 C CA -0.581 58.372 59.018 -0.108 0.000 2.250 244 C CB 0.035 27.681 27.740 -0.157 0.000 2.584 244 C HN 0.960 nan 8.230 nan 0.000 0.589 245 G N 1.167 110.041 108.800 0.123 0.000 2.537 245 G HA2 0.399 4.358 3.960 -0.001 0.000 0.297 245 G HA3 0.399 4.358 3.960 -0.001 0.000 0.297 245 G C 0.698 175.824 174.900 0.376 0.000 1.310 245 G CA -0.457 44.773 45.100 0.217 0.000 1.027 245 G HN 0.884 nan 8.290 nan 0.000 0.505 246 K N -0.916 119.659 120.400 0.291 0.000 2.167 246 K HA 0.110 4.430 4.320 -0.001 0.000 0.203 246 K C 1.308 178.089 176.600 0.300 0.000 1.052 246 K CA 0.849 57.325 56.287 0.316 0.000 0.956 246 K CB 0.140 32.670 32.500 0.050 0.000 0.735 246 K HN 0.253 nan 8.250 nan 0.000 0.451 247 K N 1.202 121.725 120.400 0.206 0.000 2.500 247 K HA 0.047 4.366 4.320 -0.001 0.000 0.206 247 K C -0.677 176.013 176.600 0.149 0.000 1.034 247 K CA -0.261 56.114 56.287 0.147 0.000 1.179 247 K CB 0.110 32.667 32.500 0.095 0.000 0.884 247 K HN 0.239 nan 8.250 nan 0.000 0.493 248 H N 1.005 120.130 119.070 0.093 0.000 2.646 248 H HA 0.150 4.705 4.556 -0.001 0.000 0.325 248 H C -0.195 175.131 175.328 -0.004 0.000 1.075 248 H CA -0.203 55.867 56.048 0.036 0.000 1.421 248 H CB 0.668 30.445 29.762 0.026 0.000 1.461 248 H HN 0.100 nan 8.280 nan 0.000 0.525 249 S N 2.916 118.258 115.700 -0.597 0.000 2.732 249 S HA 0.266 4.736 4.470 -0.001 0.000 0.293 249 S C 0.547 174.837 174.600 -0.516 0.000 1.159 249 S CA -0.947 56.963 58.200 -0.482 0.000 0.847 249 S CB 1.522 64.602 63.200 -0.200 0.000 1.169 249 S HN 0.669 nan 8.310 nan 0.000 0.501 250 E N 0.463 120.491 120.200 -0.287 0.000 2.106 250 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 250 E C 1.712 178.248 176.600 -0.108 0.000 0.984 250 E CA 1.488 57.784 56.400 -0.173 0.000 0.806 250 E CB -0.249 29.384 29.700 -0.111 0.000 0.750 250 E HN 0.610 nan 8.360 nan 0.000 0.458 251 Q N -0.245 119.499 119.800 -0.094 0.000 2.089 251 Q HA 0.040 4.380 4.340 -0.001 0.000 0.195 251 Q C 0.467 176.443 176.000 -0.040 0.000 0.963 251 Q CA 0.458 56.229 55.803 -0.053 0.000 0.834 251 Q CB 0.507 29.220 28.738 -0.041 0.000 0.906 251 Q HN -0.036 nan 8.270 nan 0.000 0.452 252 V N 3.258 123.140 119.914 -0.054 0.000 2.311 252 V HA 0.340 4.460 4.120 -0.001 0.000 0.275 252 V C -2.432 173.661 176.094 -0.001 0.000 1.022 252 V CA -1.979 60.310 62.300 -0.018 0.000 0.830 252 V CB 1.030 32.848 31.823 -0.007 0.000 1.012 252 V HN 0.085 nan 8.190 nan 0.000 0.452 253 P HA 0.403 nan 4.420 nan 0.000 0.284 253 P C -0.884 176.547 177.300 0.218 0.000 1.253 253 P CA -0.299 62.934 63.100 0.221 0.000 0.800 253 P CB 0.937 32.731 31.700 0.156 0.000 0.961 254 D N 2.808 123.408 120.400 0.334 0.000 2.405 254 D HA 0.300 4.940 4.640 -0.001 0.000 0.264 254 D C -1.172 175.148 176.300 0.034 0.000 1.240 254 D CA -0.163 53.931 54.000 0.155 0.000 0.893 254 D CB -0.040 40.864 40.800 0.173 0.000 1.198 254 D HN 0.013 nan 8.370 nan 0.000 0.514 255 I N 2.882 123.445 120.570 -0.012 0.000 2.406 255 I HA 0.342 4.511 4.170 -0.001 0.000 0.290 255 I C -0.424 175.673 176.117 -0.034 0.000 0.999 255 I CA -1.073 60.180 61.300 -0.077 0.000 1.124 255 I CB 1.461 39.396 38.000 -0.108 0.000 1.289 255 I HN 0.336 nan 8.210 nan 0.000 0.441 256 L N 6.927 128.128 121.223 -0.037 0.000 2.261 256 L HA 0.305 4.645 4.340 -0.001 0.000 0.289 256 L C 0.336 177.161 176.870 -0.075 0.000 1.059 256 L CA 0.102 54.920 54.840 -0.037 0.000 0.816 256 L CB 0.382 42.429 42.059 -0.020 0.000 1.191 256 L HN 0.543 nan 8.230 nan 0.000 0.431 257 Q N 3.821 123.589 119.800 -0.054 0.000 2.364 257 Q HA 0.094 4.434 4.340 -0.001 0.000 0.267 257 Q C 0.985 176.945 176.000 -0.068 0.000 0.999 257 Q CA -0.063 55.708 55.803 -0.053 0.000 0.886 257 Q CB 1.314 30.036 28.738 -0.026 0.000 1.243 257 Q HN 0.752 nan 8.270 nan 0.000 0.415 258 L N 2.019 123.207 121.223 -0.058 0.000 2.141 258 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 258 L C 2.094 179.035 176.870 0.118 0.000 1.094 258 L CA 0.743 55.571 54.840 -0.019 0.000 0.763 258 L CB -0.303 41.760 42.059 0.007 0.000 0.908 258 L HN 0.712 nan 8.230 nan 0.000 0.437 259 N N 0.299 119.036 118.700 0.061 0.000 2.244 259 N HA -0.143 4.597 4.740 -0.001 0.000 0.183 259 N C 1.773 177.347 175.510 0.105 0.000 1.016 259 N CA 1.303 54.398 53.050 0.076 0.000 0.866 259 N CB 0.188 38.678 38.487 0.004 0.000 0.980 259 N HN 0.338 nan 8.380 nan 0.000 0.430 260 A N 0.700 123.552 122.820 0.054 0.000 1.968 260 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 260 A C 2.266 179.874 177.584 0.040 0.000 1.169 260 A CA 0.555 52.617 52.037 0.041 0.000 0.638 260 A CB -0.376 18.634 19.000 0.016 0.000 0.812 260 A HN 0.300 nan 8.150 nan 0.000 0.446 261 I N -1.935 118.639 120.570 0.007 0.000 2.252 261 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 261 I C 2.117 178.177 176.117 -0.095 0.000 1.102 261 I CA 1.263 62.516 61.300 -0.078 0.000 1.385 261 I CB -0.420 37.420 38.000 -0.266 0.000 1.064 261 I HN 0.271 nan 8.210 nan 0.000 0.414 262 F N 1.177 121.104 119.950 -0.038 0.000 2.234 262 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 262 F C 2.036 177.825 175.800 -0.018 0.000 1.087 262 F CA 1.164 59.148 58.000 -0.028 0.000 1.340 262 F CB -0.650 38.328 39.000 -0.036 0.000 1.031 262 F HN 0.075 nan 8.300 nan 0.000 0.500 263 N N -0.727 118.068 118.700 0.158 0.000 2.515 263 N HA -0.076 4.663 4.740 -0.001 0.000 0.185 263 N C 1.497 177.038 175.510 0.052 0.000 1.109 263 N CA 0.469 53.571 53.050 0.087 0.000 0.903 263 N CB -0.120 38.408 38.487 0.069 0.000 0.969 263 N HN 0.178 nan 8.380 nan 0.000 0.450 264 M N -0.615 119.008 119.600 0.038 0.000 2.447 264 M HA 0.194 4.673 4.480 -0.001 0.000 0.266 264 M C 0.629 176.919 176.300 -0.017 0.000 1.120 264 M CA 1.008 56.323 55.300 0.025 0.000 1.166 264 M CB 0.341 32.968 32.600 0.044 0.000 1.349 264 M HN -0.063 nan 8.290 nan 0.000 0.463 265 L N 0.520 121.722 121.223 -0.034 0.000 2.607 265 L HA 0.227 4.566 4.340 -0.001 0.000 0.228 265 L C 0.206 177.041 176.870 -0.058 0.000 1.123 265 L CA 0.171 54.967 54.840 -0.074 0.000 0.890 265 L CB -2.324 39.681 42.059 -0.090 0.000 1.103 265 L HN 0.470 nan 8.230 nan 0.000 0.468 266 N N -1.629 117.062 118.700 -0.015 0.000 2.371 266 N HA -0.046 4.694 4.740 -0.001 0.000 0.243 266 N C 1.025 176.523 175.510 -0.019 0.000 1.287 266 N CA 0.385 53.439 53.050 0.007 0.000 0.911 266 N CB 0.676 39.186 38.487 0.039 0.000 1.142 266 N HN -0.099 nan 8.380 nan 0.000 0.451 267 T N -0.442 114.108 114.554 -0.006 0.000 2.759 267 T HA -0.202 4.147 4.350 -0.001 0.000 0.269 267 T C 1.489 176.180 174.700 -0.015 0.000 1.042 267 T CA 1.152 63.244 62.100 -0.013 0.000 1.140 267 T CB -0.280 68.590 68.868 0.002 0.000 0.864 267 T HN 0.568 nan 8.240 nan 0.000 0.455 268 K N 0.961 121.360 120.400 -0.003 0.000 2.025 268 K HA -0.054 4.266 4.320 -0.001 0.000 0.207 268 K C 1.730 178.332 176.600 0.003 0.000 1.049 268 K CA 1.485 57.775 56.287 0.005 0.000 0.933 268 K CB -0.096 32.413 32.500 0.015 0.000 0.714 268 K HN 0.319 nan 8.250 nan 0.000 0.438 269 N N -1.262 117.433 118.700 -0.008 0.000 2.392 269 N HA -0.000 4.739 4.740 -0.001 0.000 0.177 269 N C -0.359 175.064 175.510 -0.145 0.000 1.066 269 N CA 0.113 53.155 53.050 -0.014 0.000 0.895 269 N CB 0.740 39.238 38.487 0.018 0.000 0.988 269 N HN 0.038 nan 8.380 nan 0.000 0.457 270 C N 1.190 120.401 119.300 -0.148 0.000 3.164 270 C HA 0.428 4.887 4.460 -0.001 0.000 0.250 270 C C -2.022 172.882 174.990 -0.143 0.000 1.151 270 C CA -1.654 57.227 59.018 -0.229 0.000 1.449 270 C CB 0.174 27.767 27.740 -0.245 0.000 1.825 270 C HN 0.206 nan 8.230 nan 0.000 0.478 271 P HA -0.001 nan 4.420 nan 0.000 0.229 271 P C 1.498 178.767 177.300 -0.051 0.000 1.160 271 P CA 1.035 64.101 63.100 -0.056 0.000 0.777 271 P CB 0.229 31.912 31.700 -0.029 0.000 0.814 272 S N -0.388 115.265 115.700 -0.078 0.000 2.423 272 S HA 0.016 4.486 4.470 -0.001 0.000 0.231 272 S C 1.279 175.858 174.600 -0.036 0.000 1.014 272 S CA 0.847 59.020 58.200 -0.044 0.000 0.965 272 S CB -0.638 62.540 63.200 -0.035 0.000 0.785 272 S HN 0.175 nan 8.310 nan 0.000 0.495 273 L N 1.255 122.428 121.223 -0.084 0.000 2.912 273 L HA 0.269 4.609 4.340 -0.001 0.000 0.240 273 L C 0.440 177.289 176.870 -0.035 0.000 1.262 273 L CA -0.164 54.638 54.840 -0.064 0.000 1.058 273 L CB 0.045 42.024 42.059 -0.132 0.000 1.383 273 L HN 0.052 nan 8.230 nan 0.000 0.512 274 K N 0.975 121.365 120.400 -0.016 0.000 2.368 274 K HA 0.019 4.339 4.320 -0.001 0.000 0.282 274 K C -0.096 176.524 176.600 0.033 0.000 1.035 274 K CA -0.017 56.274 56.287 0.006 0.000 0.973 274 K CB 0.533 33.037 32.500 0.007 0.000 0.957 274 K HN 0.108 nan 8.250 nan 0.000 0.474 275 D N 1.723 122.158 120.400 0.059 0.000 3.059 275 D HA -0.170 4.469 4.640 -0.001 0.000 0.220 275 D C -1.099 175.285 176.300 0.140 0.000 1.169 275 D CA 1.247 55.319 54.000 0.119 0.000 0.902 275 D CB -0.758 40.103 40.800 0.102 0.000 1.116 275 D HN 0.568 nan 8.370 nan 0.000 0.417 276 K N 0.116 120.539 120.400 0.037 0.000 2.345 276 K HA 0.482 4.802 4.320 -0.001 0.000 0.255 276 K C -2.651 173.839 176.600 -0.184 0.000 0.934 276 K CA -1.841 54.416 56.287 -0.051 0.000 0.801 276 K CB 2.097 34.593 32.500 -0.007 0.000 1.137 276 K HN -0.204 nan 8.250 nan 0.000 0.424 277 P HA -0.018 nan 4.420 nan 0.000 0.264 277 P C -1.208 175.940 177.300 -0.254 0.000 1.193 277 P CA 0.029 62.855 63.100 -0.457 0.000 0.763 277 P CB 0.395 31.742 31.700 -0.589 0.000 0.810 278 K N 2.238 122.500 120.400 -0.229 0.000 2.575 278 K HA 0.349 4.669 4.320 -0.001 0.000 0.236 278 K C -1.063 175.363 176.600 -0.289 0.000 0.976 278 K CA -0.689 55.468 56.287 -0.215 0.000 0.985 278 K CB 1.246 33.659 32.500 -0.145 0.000 1.198 278 K HN 0.137 nan 8.250 nan 0.000 0.464 279 V N 4.988 124.610 119.914 -0.487 0.000 2.432 279 V HA 0.321 4.441 4.120 -0.001 0.000 0.271 279 V C 0.084 175.950 176.094 -0.381 0.000 1.046 279 V CA -0.490 61.473 62.300 -0.562 0.000 0.945 279 V CB 0.539 31.657 31.823 -1.174 0.000 0.992 279 V HN 0.604 nan 8.190 nan 0.000 0.471 280 I N 6.445 126.886 120.570 -0.214 0.000 2.405 280 I HA 0.429 4.598 4.170 -0.001 0.000 0.280 280 I C -0.346 175.768 176.117 -0.005 0.000 1.027 280 I CA -0.152 61.085 61.300 -0.105 0.000 1.161 280 I CB 1.136 39.014 38.000 -0.204 0.000 1.300 280 I HN 0.442 nan 8.210 nan 0.000 0.463 281 I N 7.157 127.755 120.570 0.046 0.000 2.312 281 I HA 0.332 4.502 4.170 -0.001 0.000 0.291 281 I C -0.345 175.850 176.117 0.131 0.000 1.031 281 I CA -0.309 61.038 61.300 0.078 0.000 1.293 281 I CB 0.758 38.809 38.000 0.085 0.000 1.403 281 I HN 0.391 nan 8.210 nan 0.000 0.484 282 I N 6.088 126.724 120.570 0.110 0.000 2.441 282 I HA 0.336 4.505 4.170 -0.001 0.000 0.295 282 I C -0.110 176.053 176.117 0.076 0.000 0.994 282 I CA -0.368 61.007 61.300 0.125 0.000 1.144 282 I CB 1.587 39.620 38.000 0.055 0.000 1.314 282 I HN 0.517 nan 8.210 nan 0.000 0.445 283 Q N 4.788 124.635 119.800 0.079 0.000 2.381 283 Q HA 0.791 5.130 4.340 -0.001 0.000 0.263 283 Q C -1.444 174.575 176.000 0.030 0.000 1.030 283 Q CA -0.708 55.120 55.803 0.042 0.000 0.772 283 Q CB 1.530 30.286 28.738 0.030 0.000 1.232 283 Q HN 0.847 nan 8.270 nan 0.000 0.476 284 A N 2.904 125.733 122.820 0.016 0.000 2.410 284 A HA 0.727 5.047 4.320 -0.001 0.000 0.289 284 A C -0.725 176.861 177.584 0.004 0.000 1.200 284 A CA -0.457 51.584 52.037 0.008 0.000 0.751 284 A CB 1.153 20.156 19.000 0.004 0.000 1.161 284 A HN 0.732 nan 8.150 nan 0.000 0.459 285 A N 3.552 126.370 122.820 -0.002 0.000 2.350 285 A HA 0.556 4.876 4.320 -0.001 0.000 0.293 285 A C 0.549 178.157 177.584 0.041 0.000 1.231 285 A CA -0.190 51.855 52.037 0.014 0.000 0.883 285 A CB -0.035 18.966 19.000 0.002 0.000 1.133 285 A HN 0.827 nan 8.150 nan 0.000 0.533 286 R N 1.683 122.199 120.500 0.026 0.000 2.532 286 R HA 0.436 4.776 4.340 -0.001 0.000 0.272 286 R C 0.969 177.285 176.300 0.025 0.000 1.032 286 R CA 0.048 56.162 56.100 0.023 0.000 1.089 286 R CB 1.120 31.426 30.300 0.009 0.000 1.098 286 R HN 0.721 nan 8.270 nan 0.000 0.526 287 G N 1.976 110.788 108.800 0.020 0.000 3.401 287 G HA2 0.058 4.017 3.960 -0.001 0.000 0.251 287 G HA3 0.058 4.017 3.960 -0.001 0.000 0.251 287 G C -0.919 173.988 174.900 0.013 0.000 0.960 287 G CA -0.226 44.884 45.100 0.016 0.000 1.900 287 G HN 0.630 nan 8.290 nan 0.000 0.645 288 D N -0.955 119.453 120.400 0.014 0.000 2.896 288 D HA 0.354 4.994 4.640 -0.001 0.000 0.241 288 D C -0.048 176.261 176.300 0.015 0.000 1.188 288 D CA -0.833 53.174 54.000 0.012 0.000 0.879 288 D CB 1.013 41.818 40.800 0.008 0.000 1.553 288 D HN -0.110 nan 8.370 nan 0.000 0.515 289 S N 2.226 117.937 115.700 0.018 0.000 2.573 289 S HA 0.134 4.604 4.470 -0.001 0.000 0.297 289 S C -1.995 172.615 174.600 0.018 0.000 1.280 289 S CA -0.539 57.676 58.200 0.024 0.000 1.061 289 S CB -0.470 62.749 63.200 0.032 0.000 0.812 289 S HN 0.463 nan 8.310 nan 0.000 0.500 290 P HA -0.058 nan 4.420 nan 0.000 0.260 290 P C 0.496 177.790 177.300 -0.009 0.000 1.147 290 P CA 0.395 63.498 63.100 0.005 0.000 0.758 290 P CB -0.035 31.671 31.700 0.010 0.000 0.744 291 G N 2.735 111.524 108.800 -0.018 0.000 2.991 291 G HA2 0.330 4.290 3.960 -0.001 0.000 0.262 291 G HA3 0.330 4.290 3.960 -0.001 0.000 0.262 291 G C -0.057 174.811 174.900 -0.054 0.000 0.765 291 G CA -0.205 44.878 45.100 -0.028 0.000 2.051 291 G HN 0.476 nan 8.290 nan 0.000 0.602 292 V N -1.460 118.412 119.914 -0.069 0.000 2.760 292 V HA 0.775 4.894 4.120 -0.001 0.000 0.309 292 V C -0.678 175.336 176.094 -0.133 0.000 1.077 292 V CA -1.342 60.876 62.300 -0.137 0.000 0.910 292 V CB 1.771 33.462 31.823 -0.220 0.000 1.008 292 V HN 0.112 nan 8.190 nan 0.000 0.424 293 V N 4.471 124.299 119.914 -0.142 0.000 2.638 293 V HA 0.699 4.818 4.120 -0.001 0.000 0.306 293 V C -1.197 174.881 176.094 -0.026 0.000 1.052 293 V CA -0.529 61.748 62.300 -0.037 0.000 0.885 293 V CB 1.945 33.790 31.823 0.036 0.000 0.999 293 V HN 0.969 nan 8.190 nan 0.000 0.424 294 W N 6.358 127.729 121.300 0.119 0.000 2.184 294 W HA 0.606 5.266 4.660 -0.001 0.000 0.338 294 W C -0.241 176.412 176.519 0.223 0.000 1.257 294 W CA -0.121 57.307 57.345 0.138 0.000 1.243 294 W CB 0.862 30.348 29.460 0.044 0.000 1.122 294 W HN 0.619 nan 8.180 nan 0.000 0.585 295 F N 0.170 120.266 119.950 0.243 0.000 2.601 295 F HA 0.543 5.069 4.527 -0.001 0.000 0.309 295 F C -0.852 175.025 175.800 0.128 0.000 1.089 295 F CA -2.407 55.677 58.000 0.139 0.000 0.940 295 F CB 1.153 40.197 39.000 0.074 0.000 1.273 295 F HN 0.230 nan 8.300 nan 0.000 0.450 296 K N 2.939 123.371 120.400 0.053 0.000 2.297 296 K HA 0.332 4.652 4.320 -0.001 0.000 0.286 296 K C -1.149 175.425 176.600 -0.043 0.000 1.053 296 K CA -0.281 55.974 56.287 -0.054 0.000 0.940 296 K CB 0.444 32.957 32.500 0.021 0.000 1.019 296 K HN 0.921 nan 8.250 nan 0.000 0.475 297 D N 0.000 120.312 120.400 -0.146 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 297 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 297 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683