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 1a07_1_B DATA FIRST_RESID 146 DATA SEQUENCE IQAEEWYFGK ITRRESERLL LNAENPRGTF LVRESETTKG AYCLSVSDFD DATA SEQUENCE NAKGLNVKHY KIRKLDSGGF YITSRTQFNS LQQLVAYYSK HADGLCHRLT DATA SEQUENCE TVCP 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 146 I HA 0.000 nan 4.170 nan 0.000 0.288 146 I C 0.000 175.854 176.117 -0.438 0.000 1.063 146 I CA 0.000 61.026 61.300 -0.456 0.000 1.566 146 I CB 0.000 37.560 38.000 -0.733 0.000 1.214 147 Q N 2.622 122.287 119.800 -0.225 0.000 2.173 147 Q HA -0.210 nan 4.340 nan 0.000 0.208 147 Q C 1.355 177.308 176.000 -0.079 0.000 0.989 147 Q CA 2.738 58.531 55.803 -0.016 0.000 0.872 147 Q CB -1.169 27.573 28.738 0.007 0.000 0.909 147 Q HN 0.221 8.376 8.270 -0.191 0.000 0.420 148 A N -3.959 118.770 122.820 -0.153 0.000 2.239 148 A HA -0.052 nan 4.320 nan 0.000 0.209 148 A C -0.143 177.278 177.584 -0.273 0.000 1.171 148 A CA 0.473 52.406 52.037 -0.175 0.000 0.768 148 A CB -0.011 18.908 19.000 -0.136 0.000 0.790 148 A HN -0.276 7.760 8.150 -0.154 0.021 0.478 149 E N -0.664 119.270 120.200 -0.443 0.000 2.316 149 E HA 0.003 nan 4.350 nan 0.000 0.275 149 E C 1.482 177.694 176.600 -0.647 0.000 1.029 149 E CA -0.362 55.581 56.400 -0.762 0.000 0.871 149 E CB 0.336 29.096 29.700 -1.566 0.000 1.022 149 E HN -0.289 7.642 8.360 -0.429 0.172 0.418 150 E N 6.227 126.131 120.200 -0.493 0.000 2.160 150 E HA -0.265 nan 4.350 nan 0.000 0.195 150 E C 0.328 176.845 176.600 -0.137 0.000 0.991 150 E CA 2.970 59.211 56.400 -0.264 0.000 0.810 150 E CB -0.504 29.128 29.700 -0.113 0.000 0.742 150 E HN 0.703 8.793 8.360 -0.451 0.000 0.466 151 W N -7.055 114.292 121.300 0.078 0.000 2.905 151 W HA -0.003 nan 4.660 nan 0.000 0.251 151 W C -0.834 175.893 176.519 0.347 0.000 1.305 151 W CA -2.003 55.437 57.345 0.159 0.000 1.465 151 W CB 0.034 29.572 29.460 0.130 0.000 1.122 151 W HN -0.624 7.095 8.180 -0.714 0.032 0.659 152 Y N 1.200 121.602 120.300 0.171 0.000 2.452 152 Y HA -0.107 nan 4.550 nan 0.000 0.348 152 Y C -0.891 175.122 175.900 0.189 0.000 0.985 152 Y CA -0.031 58.217 58.100 0.246 0.000 1.214 152 Y CB 0.013 38.411 38.460 -0.104 0.000 1.136 152 Y HN -0.613 7.433 8.280 -0.128 0.158 0.523 153 F N 7.338 127.057 119.950 -0.385 0.000 2.641 153 F HA 0.087 nan 4.527 nan 0.000 0.302 153 F C 0.296 175.821 175.800 -0.457 0.000 1.098 153 F CA -0.558 57.251 58.000 -0.318 0.000 1.318 153 F CB -0.181 38.732 39.000 -0.145 0.000 1.035 153 F HN 0.706 9.119 8.300 0.189 0.000 0.551 154 G N -0.385 107.872 108.800 -0.905 0.000 2.561 154 G HA2 -0.515 nan 3.960 nan 0.000 0.289 154 G HA3 -0.515 nan 3.960 nan 0.000 0.289 154 G C -1.187 173.626 174.900 -0.145 0.000 1.169 154 G CA 0.741 45.546 45.100 -0.491 0.000 0.980 154 G HN -0.347 6.670 8.290 -2.016 0.064 0.550 155 K N 1.524 121.913 120.400 -0.018 0.000 2.969 155 K HA 0.304 nan 4.320 nan 0.000 0.222 155 K C -0.604 176.010 176.600 0.023 0.000 1.172 155 K CA -0.660 55.641 56.287 0.023 0.000 1.192 155 K CB -1.306 31.218 32.500 0.041 0.000 1.111 155 K HN 0.163 8.407 8.250 -0.010 0.000 0.457 156 I N -4.269 116.318 120.570 0.029 0.000 2.779 156 I HA 0.140 nan 4.170 nan 0.000 0.285 156 I C 0.603 176.732 176.117 0.020 0.000 1.134 156 I CA -1.105 60.217 61.300 0.036 0.000 1.398 156 I CB 0.707 38.744 38.000 0.061 0.000 1.404 156 I HN -0.747 7.411 8.210 0.025 0.067 0.587 157 T N -1.767 112.793 114.554 0.011 0.000 2.754 157 T HA 0.213 nan 4.350 nan 0.000 0.286 157 T C 1.126 175.819 174.700 -0.011 0.000 0.997 157 T CA -1.062 61.036 62.100 -0.004 0.000 0.982 157 T CB 1.722 70.585 68.868 -0.008 0.000 1.027 157 T HN -0.169 8.375 8.240 0.014 -0.295 0.529 158 R N 1.698 122.170 120.500 -0.047 0.000 2.096 158 R HA -0.358 nan 4.340 nan 0.000 0.235 158 R C 1.696 177.989 176.300 -0.012 0.000 1.127 158 R CA 3.908 59.959 56.100 -0.083 0.000 0.968 158 R CB -0.074 30.096 30.300 -0.217 0.000 0.861 158 R HN 0.398 9.138 8.270 -0.056 -0.504 0.440 159 R N -1.032 119.458 120.500 -0.016 0.000 2.081 159 R HA -0.290 nan 4.340 nan 0.000 0.235 159 R C 2.007 178.314 176.300 0.011 0.000 1.131 159 R CA 3.225 59.327 56.100 0.002 0.000 0.960 159 R CB -0.548 29.749 30.300 -0.006 0.000 0.856 159 R HN 0.128 8.370 8.270 -0.030 0.010 0.436 160 E N -0.927 119.277 120.200 0.007 0.000 2.110 160 E HA -0.357 nan 4.350 nan 0.000 0.193 160 E C 2.261 178.859 176.600 -0.004 0.000 0.988 160 E CA 3.073 59.477 56.400 0.008 0.000 0.804 160 E CB -0.283 29.426 29.700 0.015 0.000 0.745 160 E HN -0.385 7.977 8.360 0.003 0.000 0.458 161 S N -0.586 115.113 115.700 -0.001 0.000 2.402 161 S HA -0.311 nan 4.470 nan 0.000 0.229 161 S C 2.357 176.945 174.600 -0.020 0.000 1.021 161 S CA 3.450 61.629 58.200 -0.035 0.000 0.974 161 S CB -0.093 63.120 63.200 0.021 0.000 0.800 161 S HN -0.010 8.310 8.310 0.016 0.000 0.484 162 E N 2.452 122.671 120.200 0.033 0.000 2.158 162 E HA -0.226 nan 4.350 nan 0.000 0.191 162 E C 2.448 179.045 176.600 -0.005 0.000 0.982 162 E CA 2.768 59.180 56.400 0.020 0.000 0.823 162 E CB -0.212 29.518 29.700 0.051 0.000 0.766 162 E HN -0.485 7.794 8.360 0.054 0.114 0.468 163 R N -0.666 119.832 120.500 -0.004 0.000 2.092 163 R HA -0.262 nan 4.340 nan 0.000 0.231 163 R C 2.353 178.642 176.300 -0.017 0.000 1.119 163 R CA 2.984 59.080 56.100 -0.006 0.000 0.970 163 R CB -0.107 30.194 30.300 0.000 0.000 0.864 163 R HN -0.168 8.022 8.270 0.002 0.081 0.440 164 L N -1.643 119.559 121.223 -0.035 0.000 2.027 164 L HA -0.283 nan 4.340 nan 0.000 0.206 164 L C 1.855 178.682 176.870 -0.072 0.000 1.074 164 L CA 2.816 57.624 54.840 -0.053 0.000 0.745 164 L CB 0.153 42.147 42.059 -0.109 0.000 0.898 164 L HN -0.074 8.133 8.230 -0.038 0.000 0.433 165 L N -3.665 117.502 121.223 -0.092 0.000 2.109 165 L HA -0.174 nan 4.340 nan 0.000 0.207 165 L C 0.855 177.696 176.870 -0.048 0.000 1.086 165 L CA 2.013 56.802 54.840 -0.085 0.000 0.760 165 L CB 0.618 42.619 42.059 -0.097 0.000 0.910 165 L HN -0.568 7.605 8.230 -0.095 0.000 0.437 166 L N -1.449 119.754 121.223 -0.032 0.000 2.387 166 L HA -0.038 nan 4.340 nan 0.000 0.267 166 L C -1.721 175.144 176.870 -0.008 0.000 1.197 166 L CA -0.338 54.493 54.840 -0.014 0.000 1.070 166 L CB -1.270 40.785 42.059 -0.007 0.000 1.349 166 L HN -0.506 7.704 8.230 -0.033 0.000 0.422 167 N N 3.941 122.635 118.700 -0.011 0.000 2.336 167 N HA 0.104 nan 4.740 nan 0.000 0.290 167 N C -0.034 175.469 175.510 -0.012 0.000 1.058 167 N CA -0.078 52.966 53.050 -0.010 0.000 0.865 167 N CB 2.971 41.450 38.487 -0.014 0.000 1.581 167 N HN -0.381 7.959 8.380 -0.015 0.031 0.480 168 A N 5.297 128.111 122.820 -0.011 0.000 2.216 168 A HA -0.034 nan 4.320 nan 0.000 0.214 168 A C 0.905 178.472 177.584 -0.029 0.000 1.160 168 A CA 2.311 54.336 52.037 -0.021 0.000 0.725 168 A CB -0.283 18.705 19.000 -0.019 0.000 0.784 168 A HN 0.608 8.754 8.150 -0.006 0.000 0.472 169 E N -2.065 118.121 120.200 -0.023 0.000 2.435 169 E HA -0.152 nan 4.350 nan 0.000 0.195 169 E C 0.104 176.687 176.600 -0.028 0.000 1.029 169 E CA 0.266 56.652 56.400 -0.024 0.000 0.865 169 E CB 0.345 30.035 29.700 -0.017 0.000 0.833 169 E HN -0.154 8.460 8.360 -0.018 -0.265 0.510 170 N N 1.310 119.992 118.700 -0.029 0.000 2.472 170 N HA 0.141 nan 4.740 nan 0.000 0.277 170 N C -2.053 173.432 175.510 -0.042 0.000 1.081 170 N CA -1.557 51.474 53.050 -0.031 0.000 0.973 170 N CB 0.377 38.845 38.487 -0.031 0.000 1.105 170 N HN -0.526 7.664 8.380 -0.027 0.174 0.470 171 P HA 0.188 nan 4.420 nan 0.000 0.274 171 P C -0.886 176.359 177.300 -0.091 0.000 1.246 171 P CA -0.483 62.579 63.100 -0.063 0.000 0.795 171 P CB 1.198 32.875 31.700 -0.039 0.000 1.006 172 R N -0.338 120.064 120.500 -0.162 0.000 2.522 172 R HA -0.434 nan 4.340 nan 0.000 0.284 172 R C 0.491 176.547 176.300 -0.406 0.000 1.032 172 R CA 1.644 57.568 56.100 -0.293 0.000 1.049 172 R CB -0.385 29.650 30.300 -0.441 0.000 0.956 172 R HN 0.326 8.505 8.270 -0.152 0.000 0.422 173 G N 2.975 111.631 108.800 -0.241 0.000 2.141 173 G HA2 -0.371 nan 3.960 nan 0.000 0.231 173 G HA3 -0.371 nan 3.960 nan 0.000 0.231 173 G C -0.061 174.923 174.900 0.140 0.000 0.984 173 G CA -0.059 45.029 45.100 -0.021 0.000 0.660 173 G HN 0.076 8.270 8.290 -0.161 0.000 0.525 174 T N 4.059 118.657 114.554 0.073 0.000 2.919 174 T HA 0.522 nan 4.350 nan 0.000 0.302 174 T C -1.403 173.389 174.700 0.154 0.000 1.031 174 T CA 2.391 64.543 62.100 0.086 0.000 1.127 174 T CB 0.110 68.971 68.868 -0.012 0.000 0.952 174 T HN -0.540 7.655 8.240 -0.004 0.042 0.540 175 F N 1.362 121.290 119.950 -0.037 0.000 2.715 175 F HA 1.172 nan 4.527 nan 0.000 0.318 175 F C -3.244 172.523 175.800 -0.055 0.000 1.141 175 F CA -2.223 55.744 58.000 -0.055 0.000 0.950 175 F CB 3.428 42.400 39.000 -0.046 0.000 1.374 175 F HN 0.356 8.537 8.300 -0.198 0.000 0.477 176 L N -7.564 113.700 121.223 0.067 0.000 2.775 176 L HA 0.760 nan 4.340 nan 0.000 0.263 176 L C -2.356 174.659 176.870 0.241 0.000 1.017 176 L CA -0.672 54.169 54.840 0.002 0.000 0.891 176 L CB 3.038 44.775 42.059 -0.536 0.000 1.482 176 L HN -0.002 8.372 8.230 0.241 0.000 0.410 177 V N -0.808 119.324 119.914 0.363 0.000 2.604 177 V HA 0.796 nan 4.120 nan 0.000 0.305 177 V C -1.737 174.535 176.094 0.297 0.000 1.043 177 V CA -1.161 61.360 62.300 0.369 0.000 0.888 177 V CB 2.368 34.490 31.823 0.498 0.000 0.995 177 V HN 0.568 9.051 8.190 0.490 0.000 0.429 178 R N 3.102 123.758 120.500 0.260 0.000 2.836 178 R HA 0.888 nan 4.340 nan 0.000 0.269 178 R C -1.955 174.538 176.300 0.323 0.000 1.010 178 R CA -2.643 53.541 56.100 0.139 0.000 0.930 178 R CB 3.270 33.621 30.300 0.086 0.000 1.218 178 R HN 0.716 9.165 8.270 0.297 0.000 0.473 179 E N 1.682 122.038 120.200 0.259 0.000 2.289 179 E HA -0.009 nan 4.350 nan 0.000 0.278 179 E C -0.598 176.047 176.600 0.075 0.000 1.032 179 E CA -0.651 55.884 56.400 0.224 0.000 0.854 179 E CB 1.171 30.993 29.700 0.202 0.000 1.046 179 E HN 0.380 8.693 8.360 0.119 0.119 0.409 180 S N 6.571 122.271 115.700 -0.000 0.000 2.537 180 S HA -0.081 nan 4.470 nan 0.000 0.286 180 S C -0.212 174.380 174.600 -0.013 0.000 1.299 180 S CA 1.177 59.378 58.200 0.002 0.000 1.067 180 S CB 0.499 63.691 63.200 -0.014 0.000 0.864 180 S HN 0.538 8.675 8.310 -0.088 0.120 0.494 181 E N 4.436 124.629 120.200 -0.011 0.000 2.130 181 E HA -0.198 nan 4.350 nan 0.000 0.196 181 E C 0.607 177.197 176.600 -0.018 0.000 0.998 181 E CA 2.438 58.829 56.400 -0.015 0.000 0.806 181 E CB 0.393 30.077 29.700 -0.027 0.000 0.738 181 E HN 0.521 8.874 8.360 -0.011 0.000 0.459 182 T N -7.065 107.475 114.554 -0.023 0.000 3.075 182 T HA 0.059 nan 4.350 nan 0.000 0.251 182 T C -0.030 174.657 174.700 -0.022 0.000 0.979 182 T CA 0.226 62.314 62.100 -0.021 0.000 1.033 182 T CB 0.043 68.898 68.868 -0.022 0.000 1.104 182 T HN -0.409 7.799 8.240 -0.027 0.016 0.473 183 T N 6.468 121.007 114.554 -0.025 0.000 2.853 183 T HA -0.013 nan 4.350 nan 0.000 0.298 183 T C -0.487 174.188 174.700 -0.041 0.000 0.978 183 T CA 0.448 62.532 62.100 -0.027 0.000 1.152 183 T CB 0.135 68.989 68.868 -0.024 0.000 0.914 183 T HN -0.261 7.963 8.240 -0.025 0.000 0.539 184 K N 4.592 124.971 120.400 -0.035 0.000 2.258 184 K HA 0.217 nan 4.320 nan 0.000 0.284 184 K C 0.824 177.388 176.600 -0.059 0.000 1.051 184 K CA -0.088 56.173 56.287 -0.043 0.000 0.923 184 K CB -0.177 32.309 32.500 -0.023 0.000 1.046 184 K HN 0.344 8.579 8.250 -0.024 0.000 0.474 185 G N 1.552 110.291 108.800 -0.102 0.000 2.175 185 G HA2 -0.242 nan 3.960 nan 0.000 0.244 185 G HA3 -0.242 nan 3.960 nan 0.000 0.244 185 G C -0.981 173.799 174.900 -0.200 0.000 0.982 185 G CA -0.270 44.757 45.100 -0.121 0.000 0.641 185 G HN 0.448 8.669 8.290 -0.115 0.000 0.527 186 A N -0.237 122.452 122.820 -0.219 0.000 2.281 186 A HA 0.439 nan 4.320 nan 0.000 0.329 186 A C -1.710 175.650 177.584 -0.372 0.000 1.122 186 A CA -0.933 51.005 52.037 -0.165 0.000 0.850 186 A CB 1.873 20.846 19.000 -0.045 0.000 1.207 186 A HN -0.794 7.185 8.150 -0.172 0.067 0.495 187 Y N -2.046 118.353 120.300 0.166 0.000 2.621 187 Y HA 0.751 nan 4.550 nan 0.000 0.334 187 Y C -1.535 174.443 175.900 0.132 0.000 1.074 187 Y CA -1.409 56.798 58.100 0.178 0.000 1.149 187 Y CB 4.383 42.959 38.460 0.192 0.000 1.302 187 Y HN -0.284 8.139 8.280 0.238 0.000 0.501 188 C N 0.340 119.834 119.300 0.324 0.000 2.535 188 C HA 0.741 nan 4.460 nan 0.000 0.319 188 C C -2.264 172.859 174.990 0.222 0.000 1.171 188 C CA -1.958 57.194 59.018 0.223 0.000 1.394 188 C CB 2.397 30.234 27.740 0.162 0.000 1.990 188 C HN 0.663 9.133 8.230 0.400 0.000 0.466 189 L N 7.191 128.528 121.223 0.190 0.000 2.260 189 L HA 0.591 nan 4.340 nan 0.000 0.289 189 L C -2.152 174.830 176.870 0.186 0.000 1.057 189 L CA -0.775 54.156 54.840 0.152 0.000 0.811 189 L CB 1.961 44.039 42.059 0.032 0.000 1.184 189 L HN 0.995 9.342 8.230 0.196 0.000 0.429 190 S N 7.802 123.580 115.700 0.131 0.000 2.437 190 S HA 0.596 nan 4.470 nan 0.000 0.305 190 S C -1.895 172.716 174.600 0.017 0.000 1.109 190 S CA -0.536 57.658 58.200 -0.010 0.000 1.099 190 S CB 1.073 64.263 63.200 -0.016 0.000 1.004 190 S HN 0.217 8.613 8.310 0.144 0.000 0.475 191 V N 4.674 124.582 119.914 -0.009 0.000 2.531 191 V HA 0.589 nan 4.120 nan 0.000 0.301 191 V C -1.254 174.837 176.094 -0.006 0.000 1.034 191 V CA -1.487 60.848 62.300 0.058 0.000 0.865 191 V CB 2.874 34.763 31.823 0.111 0.000 0.995 191 V HN 0.380 8.510 8.190 -0.101 0.000 0.424 192 S N 5.083 120.780 115.700 -0.007 0.000 2.603 192 S HA 0.664 nan 4.470 nan 0.000 0.268 192 S C -1.129 173.468 174.600 -0.005 0.000 1.317 192 S CA -0.580 57.607 58.200 -0.022 0.000 1.012 192 S CB 1.112 64.298 63.200 -0.022 0.000 0.926 192 S HN 0.638 8.957 8.310 0.015 0.000 0.539 193 D N 1.185 121.595 120.400 0.016 0.000 2.609 193 D HA 0.322 nan 4.640 nan 0.000 0.239 193 D C -2.674 173.696 176.300 0.117 0.000 1.229 193 D CA -0.316 53.712 54.000 0.047 0.000 0.808 193 D CB 4.104 44.932 40.800 0.046 0.000 1.448 193 D HN 0.241 8.621 8.370 0.018 0.000 0.433 194 F N 0.591 120.525 119.950 -0.027 0.000 2.556 194 F HA 0.509 nan 4.527 nan 0.000 0.314 194 F C -2.439 173.362 175.800 0.001 0.000 1.106 194 F CA -1.659 56.331 58.000 -0.018 0.000 0.911 194 F CB 3.869 42.853 39.000 -0.026 0.000 1.190 194 F HN 0.240 8.655 8.300 0.191 0.000 0.448 195 D N 4.865 124.764 120.400 -0.835 0.000 2.787 195 D HA 0.251 nan 4.640 nan 0.000 0.246 195 D C -1.166 174.574 176.300 -0.934 0.000 1.150 195 D CA -1.276 52.374 54.000 -0.584 0.000 0.864 195 D CB 2.690 43.310 40.800 -0.299 0.000 1.481 195 D HN 0.265 7.901 8.370 -1.042 0.109 0.509 196 N N 1.167 119.550 118.700 -0.530 0.000 2.073 196 N HA -0.331 nan 4.740 nan 0.000 0.199 196 N C 1.195 176.557 175.510 -0.247 0.000 1.023 196 N CA 3.041 55.917 53.050 -0.290 0.000 0.880 196 N CB -0.403 38.041 38.487 -0.071 0.000 1.052 196 N HN 0.303 8.505 8.380 -0.296 0.000 0.449 197 A N 0.907 123.600 122.820 -0.212 0.000 1.826 197 A HA -0.139 nan 4.320 nan 0.000 0.214 197 A C 1.128 178.618 177.584 -0.156 0.000 1.212 197 A CA 0.767 52.720 52.037 -0.140 0.000 0.605 197 A CB -0.212 18.727 19.000 -0.101 0.000 0.861 197 A HN -0.161 7.853 8.150 -0.209 0.010 0.447 198 K N -1.432 118.853 120.400 -0.191 0.000 2.362 198 K HA -0.113 nan 4.320 nan 0.000 0.200 198 K C 0.570 177.072 176.600 -0.164 0.000 1.046 198 K CA 0.241 56.439 56.287 -0.148 0.000 0.952 198 K CB -0.521 31.901 32.500 -0.131 0.000 0.753 198 K HN -0.108 8.014 8.250 -0.213 0.000 0.466 199 G N -1.034 107.568 108.800 -0.331 0.000 2.512 199 G HA2 -0.370 nan 3.960 nan 0.000 0.254 199 G HA3 -0.370 nan 3.960 nan 0.000 0.254 199 G C -1.304 173.501 174.900 -0.158 0.000 1.199 199 G CA -0.363 44.588 45.100 -0.249 0.000 0.941 199 G HN -0.042 7.823 8.290 -0.477 0.139 0.569 200 L N 2.446 123.758 121.223 0.147 0.000 2.349 200 L HA 0.181 nan 4.340 nan 0.000 0.275 200 L C -0.154 176.737 176.870 0.035 0.000 1.115 200 L CA 0.312 55.245 54.840 0.154 0.000 0.820 200 L CB 0.484 42.640 42.059 0.162 0.000 1.135 200 L HN 0.153 8.497 8.230 0.190 0.000 0.445 201 N N 0.717 119.423 118.700 0.011 0.000 2.934 201 N HA 0.222 nan 4.740 nan 0.000 0.253 201 N C -2.572 172.915 175.510 -0.039 0.000 1.466 201 N CA -0.720 52.318 53.050 -0.020 0.000 0.858 201 N CB 3.298 41.761 38.487 -0.040 0.000 1.459 201 N HN 0.235 8.632 8.380 0.029 0.000 0.532 202 V N -0.567 119.302 119.914 -0.074 0.000 2.495 202 V HA 0.374 nan 4.120 nan 0.000 0.298 202 V C -0.104 175.842 176.094 -0.248 0.000 1.031 202 V CA -1.383 60.816 62.300 -0.168 0.000 0.871 202 V CB 0.792 32.496 31.823 -0.198 0.000 0.988 202 V HN 0.152 8.310 8.190 -0.053 0.000 0.432 203 K N 4.620 124.867 120.400 -0.254 0.000 2.098 203 K HA 0.347 nan 4.320 nan 0.000 0.258 203 K C -1.323 174.993 176.600 -0.475 0.000 0.973 203 K CA -2.514 53.594 56.287 -0.300 0.000 0.898 203 K CB 2.368 34.740 32.500 -0.214 0.000 1.057 203 K HN 0.518 8.666 8.250 -0.168 0.000 0.447 204 H N -0.159 118.697 119.070 -0.357 0.000 2.689 204 H HA 0.555 nan 4.556 nan 0.000 0.346 204 H C -0.859 174.226 175.328 -0.405 0.000 1.037 204 H CA -0.710 55.206 56.048 -0.220 0.000 1.234 204 H CB 2.197 31.892 29.762 -0.112 0.000 1.572 204 H HN 0.170 8.243 8.280 -0.345 0.000 0.524 205 Y N 2.499 122.843 120.300 0.073 0.000 2.350 205 Y HA 0.154 nan 4.550 nan 0.000 0.338 205 Y C -1.513 174.410 175.900 0.039 0.000 0.961 205 Y CA -1.522 56.591 58.100 0.022 0.000 1.100 205 Y CB 2.497 40.923 38.460 -0.056 0.000 1.179 205 Y HN 0.919 9.357 8.280 0.265 0.000 0.454 206 K N 3.624 124.117 120.400 0.154 0.000 2.298 206 K HA 0.236 nan 4.320 nan 0.000 0.280 206 K C -0.864 175.793 176.600 0.095 0.000 1.032 206 K CA -0.264 56.086 56.287 0.105 0.000 0.958 206 K CB 0.821 33.356 32.500 0.058 0.000 0.978 206 K HN 0.342 8.671 8.250 0.131 0.000 0.472 207 I N 6.578 127.216 120.570 0.113 0.000 2.362 207 I HA 0.218 nan 4.170 nan 0.000 0.289 207 I C -1.145 175.015 176.117 0.070 0.000 0.994 207 I CA -0.866 60.502 61.300 0.115 0.000 1.158 207 I CB 1.377 39.517 38.000 0.233 0.000 1.315 207 I HN 0.538 8.838 8.210 0.150 0.000 0.451 208 R N 6.344 126.705 120.500 -0.232 0.000 2.668 208 R HA 0.434 nan 4.340 nan 0.000 0.279 208 R C -1.777 174.419 176.300 -0.174 0.000 0.976 208 R CA -2.486 53.452 56.100 -0.270 0.000 0.978 208 R CB 2.509 32.467 30.300 -0.570 0.000 1.133 208 R HN 0.336 8.304 8.270 -0.504 0.000 0.484 209 K N 1.927 122.249 120.400 -0.130 0.000 2.265 209 K HA 0.311 nan 4.320 nan 0.000 0.267 209 K C -0.563 175.949 176.600 -0.148 0.000 0.994 209 K CA -1.072 55.000 56.287 -0.359 0.000 0.860 209 K CB 0.912 33.195 32.500 -0.361 0.000 1.099 209 K HN 0.109 8.318 8.250 -0.069 0.000 0.448 210 L N 5.896 127.065 121.223 -0.091 0.000 2.453 210 L HA 0.079 nan 4.340 nan 0.000 0.261 210 L C 1.818 178.658 176.870 -0.051 0.000 1.179 210 L CA 0.305 55.153 54.840 0.014 0.000 0.813 210 L CB 0.869 42.957 42.059 0.048 0.000 1.110 210 L HN 0.756 8.772 8.230 -0.163 0.117 0.466 211 D N 1.024 121.415 120.400 -0.015 0.000 2.123 211 D HA -0.243 nan 4.640 nan 0.000 0.196 211 D C 1.056 177.342 176.300 -0.023 0.000 0.992 211 D CA 2.740 56.729 54.000 -0.017 0.000 0.833 211 D CB -0.722 40.075 40.800 -0.005 0.000 0.954 211 D HN 0.574 8.948 8.370 0.008 0.000 0.455 212 S N -1.652 114.034 115.700 -0.023 0.000 2.447 212 S HA -0.082 nan 4.470 nan 0.000 0.233 212 S C 0.700 175.285 174.600 -0.025 0.000 1.006 212 S CA 1.176 59.365 58.200 -0.019 0.000 0.957 212 S CB 0.486 63.676 63.200 -0.016 0.000 0.773 212 S HN 0.107 8.404 8.310 -0.020 0.000 0.507 213 G N -0.830 107.932 108.800 -0.062 0.000 3.134 213 G HA2 -0.178 nan 3.960 nan 0.000 0.195 213 G HA3 -0.178 nan 3.960 nan 0.000 0.195 213 G C -0.176 174.596 174.900 -0.213 0.000 1.054 213 G CA -0.372 44.674 45.100 -0.090 0.000 0.828 213 G HN -0.211 7.872 8.290 -0.076 0.162 0.462 214 G N 0.854 109.583 108.800 -0.118 0.000 2.750 214 G HA2 -0.001 nan 3.960 nan 0.000 0.250 214 G HA3 -0.001 nan 3.960 nan 0.000 0.250 214 G C -2.321 172.431 174.900 -0.245 0.000 1.230 214 G CA -0.076 44.995 45.100 -0.047 0.000 0.883 214 G HN -0.442 7.812 8.290 -0.059 0.000 0.573 215 F N -1.828 118.264 119.950 0.237 0.000 2.563 215 F HA 0.848 nan 4.527 nan 0.000 0.316 215 F C -1.358 174.665 175.800 0.372 0.000 1.076 215 F CA -1.135 57.015 58.000 0.250 0.000 0.921 215 F CB 4.175 43.301 39.000 0.211 0.000 1.209 215 F HN 0.325 8.792 8.300 0.454 0.105 0.462 216 Y N -3.616 116.915 120.300 0.384 0.000 2.638 216 Y HA 0.627 nan 4.550 nan 0.000 0.335 216 Y C -2.425 173.640 175.900 0.275 0.000 1.155 216 Y CA -1.285 57.007 58.100 0.319 0.000 1.046 216 Y CB 2.295 40.853 38.460 0.164 0.000 1.303 216 Y HN 0.636 8.931 8.280 0.025 0.000 0.460 217 I N -0.541 120.275 120.570 0.411 0.000 4.197 217 I HA 0.303 nan 4.170 nan 0.000 0.307 217 I C -0.065 176.275 176.117 0.372 0.000 1.236 217 I CA 0.543 61.996 61.300 0.255 0.000 1.321 217 I CB 1.883 39.935 38.000 0.088 0.000 1.309 217 I HN 0.668 9.194 8.210 0.528 0.000 0.450 218 T N -2.956 111.826 114.554 0.380 0.000 2.888 218 T HA 0.397 nan 4.350 nan 0.000 0.288 218 T C 0.043 174.829 174.700 0.142 0.000 1.063 218 T CA -1.389 60.864 62.100 0.256 0.000 1.010 218 T CB 2.588 71.569 68.868 0.188 0.000 1.214 218 T HN -0.411 8.074 8.240 0.408 0.000 0.533 219 S N -1.170 114.550 115.700 0.034 0.000 2.561 219 S HA -0.006 nan 4.470 nan 0.000 0.225 219 S C 0.582 175.144 174.600 -0.063 0.000 0.977 219 S CA 1.694 59.852 58.200 -0.071 0.000 0.926 219 S CB -0.204 62.956 63.200 -0.067 0.000 0.769 219 S HN 0.319 8.663 8.310 0.056 0.000 0.533 220 R N 1.219 121.712 120.500 -0.012 0.000 2.092 220 R HA -0.080 nan 4.340 nan 0.000 0.231 220 R C -0.235 175.993 176.300 -0.120 0.000 1.119 220 R CA 1.426 57.505 56.100 -0.035 0.000 0.970 220 R CB 0.710 31.027 30.300 0.028 0.000 0.864 220 R HN -0.565 7.657 8.270 0.040 0.072 0.440 221 T N -0.170 114.291 114.554 -0.155 0.000 3.041 221 T HA 0.311 nan 4.350 nan 0.000 0.321 221 T C -2.570 171.866 174.700 -0.440 0.000 1.184 221 T CA -0.229 61.620 62.100 -0.417 0.000 1.050 221 T CB 2.662 71.150 68.868 -0.632 0.000 1.159 221 T HN -0.683 7.530 8.240 -0.045 0.000 0.469 222 Q N 0.455 119.888 119.800 -0.611 0.000 2.458 222 Q HA 0.693 nan 4.340 nan 0.000 0.282 222 Q C -1.689 173.829 176.000 -0.803 0.000 1.106 222 Q CA -1.636 53.929 55.803 -0.397 0.000 0.814 222 Q CB 2.835 31.508 28.738 -0.110 0.000 1.425 222 Q HN -0.045 7.861 8.270 -0.606 0.000 0.437 223 F N -1.332 118.679 119.950 0.102 0.000 2.551 223 F HA 0.273 nan 4.527 nan 0.000 0.316 223 F C 0.144 176.048 175.800 0.173 0.000 1.089 223 F CA -0.966 57.090 58.000 0.092 0.000 0.915 223 F CB 2.715 41.771 39.000 0.093 0.000 1.186 223 F HN 0.593 9.098 8.300 0.341 0.000 0.456 224 N N 2.015 120.881 118.700 0.277 0.000 2.459 224 N HA -0.175 nan 4.740 nan 0.000 0.181 224 N C -1.261 174.445 175.510 0.325 0.000 1.046 224 N CA 1.875 55.065 53.050 0.233 0.000 0.904 224 N CB 0.383 38.956 38.487 0.144 0.000 0.964 224 N HN 0.684 9.201 8.380 0.228 0.000 0.444 225 S N -5.744 110.169 115.700 0.355 0.000 2.638 225 S HA 0.241 nan 4.470 nan 0.000 0.274 225 S C -0.400 174.224 174.600 0.040 0.000 1.157 225 S CA -1.460 56.909 58.200 0.281 0.000 0.826 225 S CB 2.974 66.275 63.200 0.167 0.000 1.139 225 S HN -0.962 7.540 8.310 0.359 0.024 0.474 226 L N 1.021 122.032 121.223 -0.354 0.000 2.093 226 L HA -0.320 nan 4.340 nan 0.000 0.208 226 L C 1.452 178.141 176.870 -0.302 0.000 1.085 226 L CA 3.352 57.845 54.840 -0.578 0.000 0.755 226 L CB -0.345 41.314 42.059 -0.667 0.000 0.904 226 L HN 0.571 8.610 8.230 -0.318 0.000 0.435 227 Q N -2.174 117.622 119.800 -0.006 0.000 2.170 227 Q HA -0.373 nan 4.340 nan 0.000 0.203 227 Q C 2.436 178.419 176.000 -0.029 0.000 0.976 227 Q CA 3.328 59.207 55.803 0.127 0.000 0.858 227 Q CB -0.984 27.911 28.738 0.261 0.000 0.907 227 Q HN 0.188 8.483 8.270 0.042 0.000 0.433 228 Q N -0.390 119.395 119.800 -0.026 0.000 2.119 228 Q HA -0.265 nan 4.340 nan 0.000 0.201 228 Q C 2.451 178.242 176.000 -0.348 0.000 0.972 228 Q CA 2.754 58.548 55.803 -0.014 0.000 0.847 228 Q CB -0.177 28.674 28.738 0.190 0.000 0.903 228 Q HN -0.661 7.517 8.270 0.018 0.102 0.433 229 L N 0.123 120.959 121.223 -0.646 0.000 1.994 229 L HA -0.393 nan 4.340 nan 0.000 0.208 229 L C 1.535 178.051 176.870 -0.590 0.000 1.071 229 L CA 3.530 57.663 54.840 -1.180 0.000 0.745 229 L CB -0.046 41.606 42.059 -0.678 0.000 0.892 229 L HN -0.502 7.421 8.230 -0.378 0.081 0.431 230 V N -1.677 117.933 119.914 -0.507 0.000 2.332 230 V HA -0.542 nan 4.120 nan 0.000 0.248 230 V C 1.879 177.778 176.094 -0.325 0.000 1.055 230 V CA 4.190 66.178 62.300 -0.521 0.000 1.038 230 V CB -1.158 30.152 31.823 -0.855 0.000 0.651 230 V HN -0.099 7.767 8.190 -0.540 0.000 0.450 231 A N -0.735 121.961 122.820 -0.208 0.000 1.933 231 A HA -0.297 nan 4.320 nan 0.000 0.218 231 A C 1.831 179.348 177.584 -0.112 0.000 1.175 231 A CA 3.025 55.002 52.037 -0.099 0.000 0.628 231 A CB -0.626 18.368 19.000 -0.010 0.000 0.814 231 A HN -0.234 7.790 8.150 -0.210 0.000 0.444 232 Y N -0.280 119.862 120.300 -0.262 0.000 2.145 232 Y HA -0.464 nan 4.550 nan 0.000 0.286 232 Y C 1.837 177.577 175.900 -0.267 0.000 1.145 232 Y CA 4.114 62.077 58.100 -0.228 0.000 1.148 232 Y CB 0.369 38.589 38.460 -0.400 0.000 0.981 232 Y HN -0.160 8.037 8.280 -0.138 0.000 0.507 233 Y N -3.599 116.599 120.300 -0.170 0.000 2.561 233 Y HA -0.249 nan 4.550 nan 0.000 0.291 233 Y C 2.677 178.375 175.900 -0.337 0.000 1.141 233 Y CA 2.767 60.722 58.100 -0.241 0.000 1.303 233 Y CB -0.715 37.584 38.460 -0.270 0.000 1.015 233 Y HN 0.150 8.341 8.280 -0.148 0.000 0.547 234 S N -0.336 115.232 115.700 -0.221 0.000 2.453 234 S HA -0.295 nan 4.470 nan 0.000 0.231 234 S C 0.586 175.035 174.600 -0.251 0.000 1.005 234 S CA 3.220 61.293 58.200 -0.213 0.000 0.949 234 S CB -0.189 62.922 63.200 -0.149 0.000 0.774 234 S HN -0.241 7.900 8.310 -0.222 0.036 0.510 235 K N -3.068 117.085 120.400 -0.412 0.000 2.350 235 K HA 0.062 nan 4.320 nan 0.000 0.196 235 K C 0.206 176.248 176.600 -0.930 0.000 1.084 235 K CA 0.182 56.070 56.287 -0.666 0.000 0.967 235 K CB 1.734 33.710 32.500 -0.874 0.000 0.950 235 K HN -0.729 7.121 8.250 -0.420 0.148 0.512 236 H N -0.401 118.430 119.070 -0.398 0.000 2.800 236 H HA 0.209 nan 4.556 nan 0.000 0.322 236 H C -1.016 174.254 175.328 -0.098 0.000 0.979 236 H CA -0.956 54.894 56.048 -0.329 0.000 1.277 236 H CB 1.333 30.736 29.762 -0.599 0.000 1.484 236 H HN -0.171 7.581 8.280 -0.577 0.182 0.512 237 A N 3.423 126.268 122.820 0.042 0.000 1.930 237 A HA -0.150 nan 4.320 nan 0.000 0.217 237 A C -0.574 177.150 177.584 0.232 0.000 1.175 237 A CA 1.578 53.674 52.037 0.099 0.000 0.627 237 A CB 0.615 19.596 19.000 -0.031 0.000 0.815 237 A HN 0.503 8.632 8.150 -0.034 0.000 0.443 238 D N -4.730 115.797 120.400 0.211 0.000 2.755 238 D HA -0.317 nan 4.640 nan 0.000 0.227 238 D C -0.065 176.352 176.300 0.195 0.000 1.211 238 D CA 0.975 55.118 54.000 0.239 0.000 0.663 238 D CB -1.726 39.299 40.800 0.375 0.000 0.983 238 D HN 0.184 8.644 8.370 0.150 0.000 0.407 239 G N -5.297 103.566 108.800 0.105 0.000 2.254 239 G HA2 -0.348 nan 3.960 nan 0.000 0.225 239 G HA3 -0.348 nan 3.960 nan 0.000 0.225 239 G C -0.456 174.450 174.900 0.010 0.000 1.003 239 G CA -0.165 44.980 45.100 0.074 0.000 0.622 239 G HN -0.201 8.140 8.290 0.086 0.000 0.507 240 L N -0.372 120.778 121.223 -0.121 0.000 2.466 240 L HA -0.021 nan 4.340 nan 0.000 0.257 240 L C 0.543 177.396 176.870 -0.028 0.000 1.189 240 L CA -0.257 54.400 54.840 -0.304 0.000 0.813 240 L CB 0.443 42.149 42.059 -0.589 0.000 1.118 240 L HN -0.243 7.777 8.230 -0.069 0.169 0.471 241 C N -3.493 115.873 119.300 0.110 0.000 2.410 241 C HA -0.219 nan 4.460 nan 0.000 0.281 241 C C -0.557 174.527 174.990 0.157 0.000 1.318 241 C CA 0.627 59.735 59.018 0.150 0.000 1.776 241 C CB -0.103 27.752 27.740 0.191 0.000 1.942 241 C HN 0.222 8.591 8.230 0.231 0.000 0.508 242 H N -2.617 116.449 119.070 -0.005 0.000 3.094 242 H HA 0.112 nan 4.556 nan 0.000 0.346 242 H C -1.979 173.315 175.328 -0.056 0.000 1.238 242 H CA -1.012 55.030 56.048 -0.009 0.000 1.209 242 H CB 1.649 31.420 29.762 0.015 0.000 1.911 242 H HN -0.645 7.639 8.280 0.070 0.038 0.540 243 R N 2.104 122.458 120.500 -0.244 0.000 2.756 243 R HA -0.079 nan 4.340 nan 0.000 0.264 243 R C -0.841 175.477 176.300 0.032 0.000 1.026 243 R CA 0.387 56.415 56.100 -0.120 0.000 1.121 243 R CB 0.613 30.806 30.300 -0.177 0.000 0.999 243 R HN 0.211 8.086 8.270 -0.658 0.000 0.449 244 L N 2.491 123.634 121.223 -0.133 0.000 2.407 244 L HA -0.092 nan 4.340 nan 0.000 0.282 244 L C 0.511 177.412 176.870 0.051 0.000 1.110 244 L CA 0.790 55.486 54.840 -0.240 0.000 0.863 244 L CB -1.039 40.458 42.059 -0.937 0.000 1.207 244 L HN -0.058 7.946 8.230 -0.187 0.114 0.454 245 T N 0.833 115.528 114.554 0.234 0.000 2.988 245 T HA 0.120 nan 4.350 nan 0.000 0.240 245 T C 0.632 175.485 174.700 0.255 0.000 1.014 245 T CA 0.500 62.724 62.100 0.205 0.000 1.155 245 T CB 1.081 70.047 68.868 0.163 0.000 0.872 245 T HN 0.408 8.689 8.240 0.269 0.120 0.440 246 T N 4.313 119.028 114.554 0.267 0.000 2.886 246 T HA 0.339 nan 4.350 nan 0.000 0.292 246 T C -1.500 173.146 174.700 -0.090 0.000 1.012 246 T CA -0.519 61.654 62.100 0.121 0.000 0.982 246 T CB 2.860 71.755 68.868 0.045 0.000 1.018 246 T HN -0.584 7.838 8.240 0.304 0.000 0.451 247 V N 2.640 122.397 119.914 -0.262 0.000 2.740 247 V HA 0.090 nan 4.120 nan 0.000 0.303 247 V C 0.692 176.650 176.094 -0.227 0.000 1.054 247 V CA 0.036 62.013 62.300 -0.538 0.000 1.106 247 V CB 0.047 31.738 31.823 -0.219 0.000 0.957 247 V HN 0.284 8.427 8.190 -0.079 0.000 0.486 248 C N 9.214 128.374 119.300 -0.233 0.000 2.437 248 C HA -0.008 nan 4.460 nan 0.000 0.399 248 C C -0.990 174.053 174.990 0.088 0.000 1.478 248 C CA -0.450 58.505 59.018 -0.105 0.000 1.538 248 C CB -0.786 26.760 27.740 -0.323 0.000 2.506 248 C HN 0.340 8.328 8.230 -0.404 0.000 0.603 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.139 63.100 0.065 0.000 0.800 249 P CB 0.000 31.715 31.700 0.025 0.000 0.726