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 1is0_1_A DATA FIRST_RESID 146 DATA SEQUENCE EEWYFGKITR RESERLLLNP ENPRGTFLVR ESETTKGAYC LSVSDFDNAK DATA SEQUENCE GLNVKHYKIR KLDSGGFYIT SRTQFSSLQQ LVAYYSKHAD GLCHRLTNVC DATA SEQUENCE PT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 146 E C 0.000 176.256 176.600 -0.574 0.000 1.382 146 E CA 0.000 56.010 56.400 -0.649 0.000 0.976 146 E CB 0.000 29.496 29.700 -0.340 0.000 0.812 147 E N 0.417 120.307 120.200 -0.515 0.000 2.130 147 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 147 E C 1.822 178.350 176.600 -0.119 0.000 0.998 147 E CA 2.286 58.524 56.400 -0.271 0.000 0.806 147 E CB -0.190 29.437 29.700 -0.121 0.000 0.738 147 E HN 0.836 nan 8.360 nan 0.000 0.459 148 W N -1.060 120.314 121.300 0.123 0.000 3.290 148 W HA 0.147 4.806 4.660 -0.001 0.000 0.287 148 W C -0.184 176.543 176.519 0.346 0.000 1.288 148 W CA -0.734 56.713 57.345 0.170 0.000 1.725 148 W CB -0.553 28.930 29.460 0.038 0.000 1.103 148 W HN -0.059 nan 8.180 nan 0.000 0.670 149 Y N 1.742 122.105 120.300 0.104 0.000 2.425 149 Y HA 0.262 4.812 4.550 0.001 0.000 0.347 149 Y C -0.067 175.980 175.900 0.244 0.000 0.976 149 Y CA -1.414 56.812 58.100 0.211 0.000 1.190 149 Y CB 0.103 38.477 38.460 -0.144 0.000 1.136 149 Y HN -0.185 nan 8.280 nan 0.000 0.517 150 F N 3.785 123.448 119.950 -0.479 0.000 2.693 150 F HA 0.286 4.813 4.527 -0.001 0.000 0.303 150 F C 1.600 177.139 175.800 -0.435 0.000 1.097 150 F CA 0.146 57.943 58.000 -0.338 0.000 1.330 150 F CB -0.239 38.661 39.000 -0.165 0.000 1.067 150 F HN 0.836 nan 8.300 nan 0.000 0.565 151 G N 1.090 109.408 108.800 -0.804 0.000 2.611 151 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.301 151 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.301 151 G C 0.880 175.733 174.900 -0.077 0.000 1.233 151 G CA 0.207 45.092 45.100 -0.358 0.000 0.993 151 G HN 0.338 nan 8.290 nan 0.000 0.553 152 K N 0.637 121.044 120.400 0.013 0.000 2.968 152 K HA 0.370 4.690 4.320 -0.000 0.000 0.249 152 K C 0.968 177.582 176.600 0.024 0.000 1.062 152 K CA -0.157 56.146 56.287 0.028 0.000 1.215 152 K CB -0.036 32.486 32.500 0.037 0.000 1.097 152 K HN 0.449 nan 8.250 nan 0.000 0.462 153 I N 1.961 122.551 120.570 0.033 0.000 2.575 153 I HA -0.032 4.138 4.170 -0.000 0.000 0.285 153 I C 0.787 176.918 176.117 0.022 0.000 1.085 153 I CA -0.159 61.170 61.300 0.048 0.000 1.403 153 I CB 0.828 38.892 38.000 0.107 0.000 1.409 153 I HN 0.258 nan 8.210 nan 0.000 0.557 154 T N 4.011 118.573 114.554 0.013 0.000 2.766 154 T HA 0.125 4.475 4.350 -0.000 0.000 0.295 154 T C 1.203 175.894 174.700 -0.015 0.000 1.024 154 T CA -0.275 61.821 62.100 -0.006 0.000 1.018 154 T CB 0.941 69.804 68.868 -0.008 0.000 1.002 154 T HN 0.815 nan 8.240 nan 0.000 0.532 155 R N 0.386 120.854 120.500 -0.053 0.000 2.073 155 R HA -0.086 4.253 4.340 -0.000 0.000 0.234 155 R C 2.601 178.887 176.300 -0.022 0.000 1.134 155 R CA 1.312 57.352 56.100 -0.099 0.000 0.952 155 R CB -0.176 29.987 30.300 -0.227 0.000 0.850 155 R HN 0.697 nan 8.270 nan 0.000 0.433 156 R N -0.186 120.301 120.500 -0.021 0.000 2.115 156 R HA -0.126 4.214 4.340 -0.000 0.000 0.230 156 R C 2.166 178.476 176.300 0.017 0.000 1.111 156 R CA 1.394 57.498 56.100 0.006 0.000 0.976 156 R CB -0.143 30.155 30.300 -0.003 0.000 0.870 156 R HN 0.231 nan 8.270 nan 0.000 0.445 157 E N 0.796 121.004 120.200 0.013 0.000 2.152 157 E HA -0.125 4.224 4.350 -0.000 0.000 0.192 157 E C 1.859 178.468 176.600 0.014 0.000 0.983 157 E CA 1.618 58.029 56.400 0.019 0.000 0.818 157 E CB -0.019 29.696 29.700 0.026 0.000 0.758 157 E HN 0.222 nan 8.360 nan 0.000 0.467 158 S N -0.080 115.627 115.700 0.011 0.000 2.382 158 S HA -0.177 4.292 4.470 -0.000 0.000 0.228 158 S C 1.844 176.439 174.600 -0.007 0.000 1.027 158 S CA 1.264 59.449 58.200 -0.025 0.000 0.991 158 S CB -0.377 62.827 63.200 0.006 0.000 0.823 158 S HN 0.358 nan 8.310 nan 0.000 0.469 159 E N 1.079 121.309 120.200 0.049 0.000 2.106 159 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 159 E C 2.373 178.977 176.600 0.007 0.000 0.984 159 E CA 0.862 57.284 56.400 0.037 0.000 0.806 159 E CB -0.212 29.536 29.700 0.081 0.000 0.750 159 E HN 0.592 nan 8.360 nan 0.000 0.458 160 R N 1.168 121.674 120.500 0.010 0.000 2.083 160 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 160 R C 2.254 178.553 176.300 -0.001 0.000 1.137 160 R CA 1.288 57.393 56.100 0.007 0.000 0.951 160 R CB -0.252 30.055 30.300 0.012 0.000 0.851 160 R HN 0.167 nan 8.270 nan 0.000 0.434 161 L N 0.583 121.801 121.223 -0.008 0.000 2.056 161 L HA -0.141 4.198 4.340 -0.000 0.000 0.207 161 L C 2.479 179.325 176.870 -0.040 0.000 1.078 161 L CA 0.961 55.791 54.840 -0.015 0.000 0.749 161 L CB -0.358 41.691 42.059 -0.016 0.000 0.901 161 L HN 0.270 nan 8.230 nan 0.000 0.433 162 L N -0.393 120.792 121.223 -0.063 0.000 2.291 162 L HA -0.133 4.207 4.340 -0.000 0.000 0.214 162 L C 1.975 178.823 176.870 -0.037 0.000 1.120 162 L CA 0.681 55.480 54.840 -0.068 0.000 0.799 162 L CB -0.143 41.863 42.059 -0.088 0.000 0.925 162 L HN 0.287 nan 8.230 nan 0.000 0.446 163 L N -0.202 121.008 121.223 -0.022 0.000 2.627 163 L HA 0.018 4.358 4.340 -0.000 0.000 0.232 163 L C 0.685 177.554 176.870 -0.002 0.000 1.150 163 L CA -0.320 54.516 54.840 -0.006 0.000 0.917 163 L CB -0.716 41.343 42.059 0.001 0.000 1.104 163 L HN 0.269 nan 8.230 nan 0.000 0.445 164 N N 1.367 120.062 118.700 -0.007 0.000 2.411 164 N HA -0.025 4.715 4.740 -0.000 0.000 0.261 164 N C -1.169 174.337 175.510 -0.007 0.000 1.248 164 N CA -0.829 52.218 53.050 -0.004 0.000 0.885 164 N CB 0.851 39.335 38.487 -0.005 0.000 1.062 164 N HN -0.098 nan 8.380 nan 0.000 0.471 165 P HA -0.174 nan 4.420 nan 0.000 0.221 165 P C -0.250 177.036 177.300 -0.024 0.000 1.145 165 P CA 1.357 64.451 63.100 -0.009 0.000 0.795 165 P CB 0.169 31.867 31.700 -0.003 0.000 0.775 166 E N -0.990 119.198 120.200 -0.021 0.000 2.465 166 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 166 E C 0.067 176.650 176.600 -0.029 0.000 1.053 166 E CA -0.231 56.153 56.400 -0.027 0.000 0.869 166 E CB -0.708 28.981 29.700 -0.018 0.000 0.977 166 E HN 0.243 nan 8.360 nan 0.000 0.483 167 N N 3.323 122.006 118.700 -0.029 0.000 2.497 167 N HA 0.186 4.926 4.740 -0.000 0.000 0.271 167 N C -2.319 173.163 175.510 -0.047 0.000 1.142 167 N CA -1.425 51.607 53.050 -0.030 0.000 0.965 167 N CB 0.714 39.183 38.487 -0.029 0.000 1.077 167 N HN -0.037 nan 8.380 nan 0.000 0.462 168 P HA 0.153 nan 4.420 nan 0.000 0.274 168 P C 0.023 177.263 177.300 -0.101 0.000 1.246 168 P CA -0.444 62.616 63.100 -0.066 0.000 0.795 168 P CB 0.815 32.496 31.700 -0.032 0.000 1.006 169 R N 0.823 121.215 120.500 -0.179 0.000 2.570 169 R HA 0.306 4.646 4.340 -0.000 0.000 0.277 169 R C 0.954 177.008 176.300 -0.410 0.000 1.039 169 R CA 1.287 57.198 56.100 -0.315 0.000 1.065 169 R CB -0.770 29.265 30.300 -0.440 0.000 0.964 169 R HN 0.819 nan 8.270 nan 0.000 0.428 170 G N 2.259 110.894 108.800 -0.275 0.000 2.157 170 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.239 170 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.239 170 G C 0.057 175.039 174.900 0.137 0.000 0.982 170 G CA 0.208 45.291 45.100 -0.029 0.000 0.650 170 G HN 0.657 nan 8.290 nan 0.000 0.527 171 T N 1.095 115.696 114.554 0.079 0.000 2.919 171 T HA 0.571 4.921 4.350 -0.000 0.000 0.302 171 T C -0.022 174.768 174.700 0.151 0.000 1.031 171 T CA 1.081 63.242 62.100 0.101 0.000 1.127 171 T CB 0.691 69.557 68.868 -0.004 0.000 0.952 171 T HN 1.180 nan 8.240 nan 0.000 0.540 172 F N 1.632 121.556 119.950 -0.044 0.000 2.789 172 F HA 0.825 5.352 4.527 -0.000 0.000 0.319 172 F C -2.043 173.707 175.800 -0.084 0.000 1.168 172 F CA -1.897 56.060 58.000 -0.072 0.000 0.934 172 F CB 0.854 39.814 39.000 -0.066 0.000 1.375 172 F HN 0.503 nan 8.300 nan 0.000 0.480 173 L N -0.495 120.643 121.223 -0.142 0.000 2.671 173 L HA 0.922 5.261 4.340 -0.000 0.000 0.259 173 L C -1.898 175.063 176.870 0.151 0.000 1.021 173 L CA -1.149 53.563 54.840 -0.213 0.000 0.871 173 L CB 1.613 43.205 42.059 -0.778 0.000 1.472 173 L HN 0.620 nan 8.230 nan 0.000 0.410 174 V N 0.997 121.088 119.914 0.296 0.000 2.604 174 V HA 0.877 4.997 4.120 -0.000 0.000 0.305 174 V C -0.277 175.938 176.094 0.201 0.000 1.043 174 V CA -0.384 62.124 62.300 0.347 0.000 0.888 174 V CB 1.742 33.911 31.823 0.576 0.000 0.995 174 V HN 1.021 nan 8.190 nan 0.000 0.429 175 R N 2.254 122.880 120.500 0.210 0.000 2.817 175 R HA 0.668 5.008 4.340 -0.000 0.000 0.268 175 R C -1.007 175.469 176.300 0.294 0.000 1.027 175 R CA -1.007 55.160 56.100 0.112 0.000 0.928 175 R CB 1.978 32.309 30.300 0.051 0.000 1.228 175 R HN 0.541 nan 8.270 nan 0.000 0.469 176 E N 0.977 121.289 120.200 0.186 0.000 2.373 176 E HA 0.072 4.422 4.350 -0.000 0.000 0.267 176 E C -0.521 176.076 176.600 -0.005 0.000 1.032 176 E CA -0.220 56.202 56.400 0.038 0.000 0.889 176 E CB 1.373 31.077 29.700 0.007 0.000 0.984 176 E HN 0.432 nan 8.360 nan 0.000 0.425 177 S N 1.507 117.164 115.700 -0.072 0.000 2.565 177 S HA -0.004 4.466 4.470 -0.000 0.000 0.276 177 S C 0.851 175.420 174.600 -0.052 0.000 1.326 177 S CA -0.211 57.964 58.200 -0.042 0.000 1.045 177 S CB 0.768 63.942 63.200 -0.044 0.000 0.918 177 S HN 0.496 nan 8.310 nan 0.000 0.505 178 E N 1.487 121.657 120.200 -0.050 0.000 2.122 178 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 178 E C 1.638 178.212 176.600 -0.043 0.000 0.977 178 E CA 1.348 57.721 56.400 -0.046 0.000 0.820 178 E CB 0.046 29.714 29.700 -0.053 0.000 0.770 178 E HN 0.917 nan 8.360 nan 0.000 0.462 179 T N -2.211 112.315 114.554 -0.046 0.000 3.044 179 T HA 0.079 4.429 4.350 -0.000 0.000 0.250 179 T C 0.758 175.440 174.700 -0.030 0.000 1.081 179 T CA -0.002 62.075 62.100 -0.037 0.000 1.040 179 T CB 0.472 69.317 68.868 -0.039 0.000 0.962 179 T HN -0.206 nan 8.240 nan 0.000 0.506 180 T N 2.357 116.890 114.554 -0.034 0.000 2.930 180 T HA 0.617 4.966 4.350 -0.000 0.000 0.313 180 T C -0.202 174.470 174.700 -0.045 0.000 1.019 180 T CA -0.765 61.318 62.100 -0.029 0.000 1.004 180 T CB 1.213 70.069 68.868 -0.020 0.000 0.987 180 T HN 0.548 nan 8.240 nan 0.000 0.456 181 K N 0.897 121.275 120.400 -0.037 0.000 2.451 181 K HA 0.528 4.847 4.320 -0.000 0.000 0.280 181 K C 1.486 178.055 176.600 -0.053 0.000 1.020 181 K CA 0.229 56.489 56.287 -0.045 0.000 1.008 181 K CB -0.641 31.844 32.500 -0.024 0.000 0.917 181 K HN 1.325 nan 8.250 nan 0.000 0.478 182 G N -0.293 108.449 108.800 -0.096 0.000 2.258 182 G HA2 0.088 4.047 3.960 -0.000 0.000 0.233 182 G HA3 0.088 4.047 3.960 -0.000 0.000 0.233 182 G C 0.677 175.488 174.900 -0.149 0.000 1.006 182 G CA 0.540 45.589 45.100 -0.085 0.000 0.620 182 G HN 1.992 nan 8.290 nan 0.000 0.511 183 A N -0.577 122.153 122.820 -0.150 0.000 2.252 183 A HA 0.882 5.202 4.320 -0.000 0.000 0.305 183 A C -0.273 177.144 177.584 -0.278 0.000 1.097 183 A CA -0.240 51.747 52.037 -0.083 0.000 0.849 183 A CB 0.753 19.750 19.000 -0.006 0.000 1.142 183 A HN 0.736 nan 8.150 nan 0.000 0.499 184 Y N -1.946 118.452 120.300 0.163 0.000 2.753 184 Y HA 0.624 5.174 4.550 -0.000 0.000 0.324 184 Y C 0.161 176.138 175.900 0.129 0.000 1.147 184 Y CA -0.810 57.394 58.100 0.175 0.000 1.173 184 Y CB 1.809 40.407 38.460 0.231 0.000 1.361 184 Y HN 0.705 nan 8.280 nan 0.000 0.545 185 C N 1.327 120.812 119.300 0.307 0.000 2.783 185 C HA 0.558 5.018 4.460 -0.000 0.000 0.312 185 C C -1.283 173.846 174.990 0.231 0.000 1.182 185 C CA -0.889 58.263 59.018 0.222 0.000 1.432 185 C CB 1.417 29.255 27.740 0.162 0.000 1.933 185 C HN 0.605 nan 8.230 nan 0.000 0.473 186 L N 2.940 124.292 121.223 0.215 0.000 2.280 186 L HA 0.639 4.979 4.340 -0.000 0.000 0.287 186 L C -0.221 176.784 176.870 0.226 0.000 1.023 186 L CA 0.610 55.559 54.840 0.182 0.000 0.819 186 L CB 1.082 43.177 42.059 0.059 0.000 1.212 186 L HN 0.715 nan 8.230 nan 0.000 0.420 187 S N 4.313 120.116 115.700 0.172 0.000 2.433 187 S HA 0.772 5.242 4.470 -0.000 0.000 0.310 187 S C -0.664 173.960 174.600 0.041 0.000 1.097 187 S CA -0.589 57.645 58.200 0.056 0.000 1.103 187 S CB 1.485 64.721 63.200 0.060 0.000 0.992 187 S HN 0.430 nan 8.310 nan 0.000 0.469 188 V N 2.807 122.726 119.914 0.009 0.000 2.656 188 V HA 0.556 4.675 4.120 -0.000 0.000 0.307 188 V C 0.238 176.324 176.094 -0.013 0.000 1.051 188 V CA -1.040 61.297 62.300 0.062 0.000 0.893 188 V CB 2.021 33.921 31.823 0.128 0.000 0.999 188 V HN 0.935 nan 8.190 nan 0.000 0.426 189 S N 2.256 117.952 115.700 -0.006 0.000 2.565 189 S HA 0.607 5.076 4.470 -0.000 0.000 0.276 189 S C -0.672 173.916 174.600 -0.020 0.000 1.326 189 S CA -0.272 57.912 58.200 -0.027 0.000 1.045 189 S CB 1.543 64.726 63.200 -0.029 0.000 0.918 189 S HN 0.830 nan 8.310 nan 0.000 0.505 190 D N 0.128 120.531 120.400 0.006 0.000 2.652 190 D HA 0.725 5.365 4.640 -0.000 0.000 0.285 190 D C -1.636 174.744 176.300 0.134 0.000 1.173 190 D CA -0.630 53.395 54.000 0.040 0.000 0.981 190 D CB 1.746 42.571 40.800 0.042 0.000 1.440 190 D HN 0.550 nan 8.370 nan 0.000 0.485 191 F N 0.554 120.482 119.950 -0.037 0.000 2.688 191 F HA 0.440 4.966 4.527 -0.001 0.000 0.308 191 F C -2.024 173.773 175.800 -0.005 0.000 1.117 191 F CA -0.562 57.423 58.000 -0.025 0.000 0.976 191 F CB 1.505 40.484 39.000 -0.035 0.000 1.291 191 F HN 0.416 nan 8.300 nan 0.000 0.439 192 D N 1.972 121.845 120.400 -0.879 0.000 2.602 192 D HA 0.204 4.844 4.640 -0.000 0.000 0.236 192 D C -1.701 174.001 176.300 -0.998 0.000 1.209 192 D CA -0.873 52.775 54.000 -0.586 0.000 0.831 192 D CB 1.422 42.069 40.800 -0.255 0.000 1.478 192 D HN 0.491 nan 8.370 nan 0.000 0.438 193 N N 0.608 119.052 118.700 -0.427 0.000 3.245 193 N HA 0.328 5.068 4.740 -0.000 0.000 0.296 193 N C -0.558 174.854 175.510 -0.162 0.000 1.254 193 N CA 0.256 53.169 53.050 -0.229 0.000 1.190 193 N CB 0.130 38.627 38.487 0.017 0.000 1.460 193 N HN 0.551 nan 8.380 nan 0.000 0.538 194 A N 1.756 124.446 122.820 -0.217 0.000 1.547 194 A HA 0.079 4.399 4.320 -0.000 0.000 0.206 194 A C 1.414 178.913 177.584 -0.142 0.000 1.773 194 A CA -0.156 51.805 52.037 -0.127 0.000 1.530 194 A CB 0.209 19.149 19.000 -0.100 0.000 1.435 194 A HN 0.300 nan 8.150 nan 0.000 0.420 195 K N 0.169 120.451 120.400 -0.197 0.000 2.211 195 K HA 0.406 4.726 4.320 -0.000 0.000 0.201 195 K C 1.190 177.674 176.600 -0.193 0.000 1.052 195 K CA 0.790 56.979 56.287 -0.162 0.000 0.973 195 K CB 0.324 32.740 32.500 -0.139 0.000 0.766 195 K HN 1.093 nan 8.250 nan 0.000 0.466 196 G N 1.662 110.225 108.800 -0.395 0.000 2.568 196 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.222 196 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.222 196 G C -0.563 174.237 174.900 -0.165 0.000 1.321 196 G CA -0.783 44.112 45.100 -0.342 0.000 0.893 196 G HN 0.105 nan 8.290 nan 0.000 0.569 197 L N 2.669 123.993 121.223 0.168 0.000 2.499 197 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 197 L C 0.829 177.724 176.870 0.041 0.000 1.195 197 L CA 0.300 55.243 54.840 0.173 0.000 0.882 197 L CB 0.010 42.155 42.059 0.144 0.000 1.133 197 L HN 0.911 nan 8.230 nan 0.000 0.483 198 N N 1.897 120.609 118.700 0.020 0.000 2.708 198 N HA 0.481 5.220 4.740 -0.000 0.000 0.257 198 N C -1.591 173.893 175.510 -0.043 0.000 1.373 198 N CA -0.705 52.333 53.050 -0.020 0.000 0.843 198 N CB 2.161 40.622 38.487 -0.042 0.000 1.503 198 N HN 0.176 nan 8.380 nan 0.000 0.504 199 V N 0.627 120.489 119.914 -0.087 0.000 2.495 199 V HA 0.431 4.550 4.120 -0.000 0.000 0.298 199 V C -0.342 175.583 176.094 -0.282 0.000 1.031 199 V CA -0.705 61.480 62.300 -0.191 0.000 0.871 199 V CB 1.636 33.307 31.823 -0.253 0.000 0.988 199 V HN 0.550 nan 8.190 nan 0.000 0.432 200 K N 3.695 123.923 120.400 -0.287 0.000 2.182 200 K HA 0.553 4.872 4.320 -0.000 0.000 0.262 200 K C -0.827 175.498 176.600 -0.458 0.000 0.957 200 K CA -0.581 55.516 56.287 -0.317 0.000 0.842 200 K CB 1.521 33.902 32.500 -0.199 0.000 1.099 200 K HN 0.691 nan 8.250 nan 0.000 0.438 201 H N 2.259 121.156 119.070 -0.289 0.000 2.466 201 H HA 0.297 4.852 4.556 -0.001 0.000 0.338 201 H C -0.805 174.301 175.328 -0.370 0.000 1.091 201 H CA -0.464 55.473 56.048 -0.186 0.000 1.207 201 H CB 1.150 30.852 29.762 -0.099 0.000 1.466 201 H HN 0.440 nan 8.280 nan 0.000 0.493 202 Y N 1.307 121.657 120.300 0.084 0.000 2.328 202 Y HA 0.175 4.725 4.550 0.000 0.000 0.336 202 Y C 0.602 176.528 175.900 0.044 0.000 0.960 202 Y CA -0.750 57.366 58.100 0.028 0.000 1.134 202 Y CB 1.650 40.081 38.460 -0.048 0.000 1.166 202 Y HN 0.423 nan 8.280 nan 0.000 0.464 203 K N 3.929 124.413 120.400 0.140 0.000 2.298 203 K HA 0.437 4.757 4.320 -0.000 0.000 0.280 203 K C -0.941 175.708 176.600 0.082 0.000 1.032 203 K CA -0.131 56.213 56.287 0.095 0.000 0.958 203 K CB 0.453 32.976 32.500 0.038 0.000 0.978 203 K HN 0.703 nan 8.250 nan 0.000 0.472 204 I N 5.654 126.292 120.570 0.115 0.000 2.330 204 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 204 I C 0.215 176.377 176.117 0.075 0.000 1.025 204 I CA -0.577 60.795 61.300 0.120 0.000 1.197 204 I CB 1.177 39.332 38.000 0.258 0.000 1.358 204 I HN 0.526 nan 8.210 nan 0.000 0.467 205 R N 4.903 125.247 120.500 -0.260 0.000 2.528 205 R HA 0.469 4.809 4.340 -0.000 0.000 0.271 205 R C -0.329 175.890 176.300 -0.135 0.000 1.056 205 R CA -0.840 55.091 56.100 -0.281 0.000 1.117 205 R CB 1.325 31.319 30.300 -0.511 0.000 1.085 205 R HN 0.429 nan 8.270 nan 0.000 0.530 206 K N 1.662 122.083 120.400 0.034 0.000 2.143 206 K HA 0.306 4.625 4.320 -0.000 0.000 0.272 206 K C -0.269 176.409 176.600 0.129 0.000 1.001 206 K CA -0.358 55.942 56.287 0.022 0.000 0.915 206 K CB 0.972 33.472 32.500 -0.000 0.000 1.047 206 K HN 0.257 nan 8.250 nan 0.000 0.458 207 L N 1.647 122.899 121.223 0.050 0.000 2.400 207 L HA 0.166 4.505 4.340 -0.000 0.000 0.264 207 L C 0.647 177.512 176.870 -0.008 0.000 1.061 207 L CA -0.342 54.539 54.840 0.069 0.000 0.799 207 L CB 1.072 43.152 42.059 0.035 0.000 1.240 207 L HN 0.645 nan 8.230 nan 0.000 0.461 208 D N -1.082 119.314 120.400 -0.007 0.000 2.277 208 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 208 D C 1.918 178.202 176.300 -0.026 0.000 0.962 208 D CA 1.114 55.105 54.000 -0.015 0.000 0.865 208 D CB 0.210 41.004 40.800 -0.011 0.000 0.939 208 D HN 0.567 nan 8.370 nan 0.000 0.510 209 S N -1.197 114.483 115.700 -0.034 0.000 2.522 209 S HA 0.184 4.654 4.470 -0.000 0.000 0.227 209 S C 1.856 176.429 174.600 -0.045 0.000 0.986 209 S CA 0.610 58.791 58.200 -0.031 0.000 0.929 209 S CB 0.275 63.458 63.200 -0.028 0.000 0.769 209 S HN 0.322 nan 8.310 nan 0.000 0.529 210 G N 0.158 108.907 108.800 -0.085 0.000 2.201 210 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.212 210 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.212 210 G C 0.486 175.186 174.900 -0.332 0.000 0.994 210 G CA -0.161 44.848 45.100 -0.152 0.000 0.644 210 G HN 0.974 nan 8.290 nan 0.000 0.508 211 G N -0.497 108.176 108.800 -0.212 0.000 2.631 211 G HA2 0.569 4.529 3.960 -0.000 0.000 0.271 211 G HA3 0.569 4.529 3.960 -0.000 0.000 0.271 211 G C -0.331 174.334 174.900 -0.391 0.000 1.302 211 G CA -0.184 44.813 45.100 -0.171 0.000 1.002 211 G HN 0.503 nan 8.290 nan 0.000 0.519 212 F N -1.488 118.618 119.950 0.260 0.000 2.599 212 F HA 0.622 5.148 4.527 -0.000 0.000 0.311 212 F C -0.514 175.540 175.800 0.423 0.000 1.076 212 F CA -0.663 57.510 58.000 0.287 0.000 0.937 212 F CB 2.479 41.609 39.000 0.217 0.000 1.282 212 F HN 0.683 nan 8.300 nan 0.000 0.460 213 Y N -0.790 119.755 120.300 0.409 0.000 2.604 213 Y HA 0.642 5.192 4.550 0.000 0.000 0.331 213 Y C -1.133 174.940 175.900 0.289 0.000 1.158 213 Y CA -1.251 57.044 58.100 0.325 0.000 1.056 213 Y CB 0.730 39.273 38.460 0.139 0.000 1.330 213 Y HN 0.480 nan 8.280 nan 0.000 0.457 214 I N 0.675 121.440 120.570 0.326 0.000 2.899 214 I HA 0.077 4.247 4.170 -0.000 0.000 0.257 214 I C 0.718 177.020 176.117 0.308 0.000 1.115 214 I CA 0.691 62.114 61.300 0.205 0.000 1.451 214 I CB 0.715 38.814 38.000 0.166 0.000 1.251 214 I HN 0.767 nan 8.210 nan 0.000 0.456 215 T N -0.577 114.201 114.554 0.373 0.000 2.855 215 T HA 0.185 4.535 4.350 -0.000 0.000 0.281 215 T C 1.112 175.989 174.700 0.296 0.000 1.007 215 T CA -0.298 61.988 62.100 0.310 0.000 1.009 215 T CB 1.396 70.381 68.868 0.195 0.000 0.983 215 T HN 0.248 nan 8.240 nan 0.000 0.455 216 S N 3.030 118.806 115.700 0.126 0.000 2.469 216 S HA -0.067 4.402 4.470 -0.000 0.000 0.238 216 S C 2.247 176.753 174.600 -0.157 0.000 0.998 216 S CA 0.974 59.040 58.200 -0.223 0.000 0.957 216 S CB -0.553 62.469 63.200 -0.295 0.000 0.764 216 S HN 0.878 nan 8.310 nan 0.000 0.514 217 R N 1.025 121.488 120.500 -0.061 0.000 2.280 217 R HA 0.205 4.544 4.340 -0.000 0.000 0.207 217 R C 1.037 177.259 176.300 -0.130 0.000 1.043 217 R CA 1.317 57.371 56.100 -0.077 0.000 1.006 217 R CB -1.202 29.082 30.300 -0.026 0.000 0.885 217 R HN 0.514 nan 8.270 nan 0.000 0.467 218 T N 1.425 115.889 114.554 -0.151 0.000 3.038 218 T HA 0.303 4.652 4.350 -0.000 0.000 0.344 218 T C -1.031 173.329 174.700 -0.567 0.000 1.054 218 T CA -0.534 61.337 62.100 -0.382 0.000 1.092 218 T CB 0.955 69.645 68.868 -0.298 0.000 1.031 218 T HN 0.547 nan 8.240 nan 0.000 0.482 219 Q N 2.194 121.622 119.800 -0.620 0.000 2.226 219 Q HA 0.753 5.093 4.340 -0.000 0.000 0.256 219 Q C -1.075 174.467 176.000 -0.764 0.000 0.962 219 Q CA -0.857 54.670 55.803 -0.461 0.000 0.887 219 Q CB 1.844 30.461 28.738 -0.201 0.000 1.282 219 Q HN 0.474 nan 8.270 nan 0.000 0.449 220 F N -0.531 119.476 119.950 0.095 0.000 2.593 220 F HA 0.234 4.761 4.527 -0.000 0.000 0.320 220 F C 0.928 176.838 175.800 0.182 0.000 1.060 220 F CA -0.907 57.147 58.000 0.089 0.000 0.940 220 F CB 1.869 40.919 39.000 0.084 0.000 1.268 220 F HN 0.612 nan 8.300 nan 0.000 0.475 221 S N -1.095 114.812 115.700 0.345 0.000 2.575 221 S HA 0.307 4.777 4.470 -0.000 0.000 0.215 221 S C 0.128 174.968 174.600 0.399 0.000 0.966 221 S CA 0.384 58.753 58.200 0.281 0.000 0.911 221 S CB -0.537 62.761 63.200 0.165 0.000 0.780 221 S HN 0.708 nan 8.310 nan 0.000 0.514 222 S N -0.577 115.380 115.700 0.428 0.000 2.615 222 S HA 0.509 4.978 4.470 -0.000 0.000 0.268 222 S C 0.166 174.674 174.600 -0.154 0.000 1.146 222 S CA -0.970 57.365 58.200 0.225 0.000 0.818 222 S CB 0.171 63.442 63.200 0.119 0.000 1.111 222 S HN 0.078 nan 8.310 nan 0.000 0.465 223 L N 1.325 122.209 121.223 -0.566 0.000 2.109 223 L HA -0.107 4.232 4.340 -0.000 0.000 0.207 223 L C 2.852 179.582 176.870 -0.233 0.000 1.086 223 L CA 1.202 55.735 54.840 -0.512 0.000 0.760 223 L CB -0.615 41.148 42.059 -0.494 0.000 0.910 223 L HN 0.749 nan 8.230 nan 0.000 0.437 224 Q N 0.222 120.045 119.800 0.038 0.000 2.096 224 Q HA -0.313 4.027 4.340 -0.000 0.000 0.204 224 Q C 1.957 177.929 176.000 -0.047 0.000 0.982 224 Q CA 1.672 57.575 55.803 0.167 0.000 0.850 224 Q CB -0.632 28.241 28.738 0.226 0.000 0.901 224 Q HN 0.598 nan 8.270 nan 0.000 0.422 225 Q N 0.600 120.360 119.800 -0.066 0.000 2.119 225 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 225 Q C 2.240 177.997 176.000 -0.406 0.000 0.972 225 Q CA 0.619 56.379 55.803 -0.072 0.000 0.847 225 Q CB 0.039 28.846 28.738 0.115 0.000 0.903 225 Q HN 0.449 nan 8.270 nan 0.000 0.433 226 L N -0.189 120.580 121.223 -0.755 0.000 2.027 226 L HA -0.154 4.185 4.340 -0.000 0.000 0.206 226 L C 2.151 178.596 176.870 -0.708 0.000 1.074 226 L CA 0.963 54.959 54.840 -1.407 0.000 0.745 226 L CB -0.197 41.288 42.059 -0.957 0.000 0.898 226 L HN 0.073 nan 8.230 nan 0.000 0.433 227 V N 0.311 119.862 119.914 -0.606 0.000 2.343 227 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 227 V C 2.814 178.640 176.094 -0.447 0.000 1.051 227 V CA 1.657 63.561 62.300 -0.659 0.000 1.036 227 V CB -0.974 30.159 31.823 -1.150 0.000 0.654 227 V HN 0.613 nan 8.190 nan 0.000 0.451 228 A N -1.082 121.559 122.820 -0.300 0.000 1.933 228 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 228 A C 2.142 179.613 177.584 -0.189 0.000 1.175 228 A CA 2.048 53.980 52.037 -0.175 0.000 0.628 228 A CB -0.734 18.223 19.000 -0.071 0.000 0.814 228 A HN 0.640 nan 8.150 nan 0.000 0.444 229 Y N -1.004 119.090 120.300 -0.344 0.000 2.114 229 Y HA -0.238 4.312 4.550 -0.001 0.000 0.284 229 Y C 2.019 177.708 175.900 -0.352 0.000 1.143 229 Y CA 2.082 59.988 58.100 -0.323 0.000 1.135 229 Y CB -0.356 37.894 38.460 -0.350 0.000 0.980 229 Y HN 0.364 nan 8.280 nan 0.000 0.499 230 Y N -0.765 119.472 120.300 -0.104 0.000 2.561 230 Y HA -0.050 4.500 4.550 0.000 0.000 0.291 230 Y C 2.536 178.252 175.900 -0.306 0.000 1.141 230 Y CA 1.044 59.032 58.100 -0.188 0.000 1.303 230 Y CB -0.393 37.928 38.460 -0.231 0.000 1.015 230 Y HN 0.077 nan 8.280 nan 0.000 0.547 231 S N -0.677 114.876 115.700 -0.244 0.000 2.446 231 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 231 S C 1.911 176.363 174.600 -0.246 0.000 1.016 231 S CA 0.663 58.720 58.200 -0.240 0.000 0.943 231 S CB 0.057 63.123 63.200 -0.223 0.000 0.786 231 S HN 0.401 nan 8.310 nan 0.000 0.508 232 K N 0.468 120.630 120.400 -0.397 0.000 2.044 232 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 232 K C 0.313 176.556 176.600 -0.595 0.000 1.049 232 K CA 0.821 56.754 56.287 -0.591 0.000 0.945 232 K CB 0.105 32.013 32.500 -0.986 0.000 0.724 232 K HN 0.629 nan 8.250 nan 0.000 0.440 233 H N -3.865 115.025 119.070 -0.300 0.000 3.038 233 H HA 0.367 4.923 4.556 -0.000 0.000 0.362 233 H C 0.097 175.331 175.328 -0.158 0.000 1.167 233 H CA -0.430 55.476 56.048 -0.238 0.000 1.197 233 H CB 1.805 31.408 29.762 -0.266 0.000 1.840 233 H HN -0.054 nan 8.280 nan 0.000 0.540 234 A N 1.830 124.688 122.820 0.064 0.000 1.908 234 A HA -0.235 4.084 4.320 -0.000 0.000 0.218 234 A C 1.033 178.729 177.584 0.186 0.000 1.181 234 A CA 1.716 53.802 52.037 0.083 0.000 0.627 234 A CB -0.779 18.213 19.000 -0.015 0.000 0.818 234 A HN 0.969 nan 8.150 nan 0.000 0.445 235 D N -2.476 117.982 120.400 0.095 0.000 2.704 235 D HA -0.086 4.554 4.640 -0.000 0.000 0.232 235 D C 0.941 177.345 176.300 0.172 0.000 1.183 235 D CA 1.965 56.028 54.000 0.105 0.000 0.647 235 D CB -1.452 39.431 40.800 0.138 0.000 1.013 235 D HN 1.443 nan 8.370 nan 0.000 0.415 236 G N -1.475 107.382 108.800 0.095 0.000 2.234 236 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.235 236 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.235 236 G C 0.301 175.227 174.900 0.044 0.000 0.997 236 G CA 0.121 45.270 45.100 0.083 0.000 0.623 236 G HN 0.586 nan 8.290 nan 0.000 0.514 237 L N 1.650 122.853 121.223 -0.034 0.000 2.472 237 L HA 0.453 4.793 4.340 -0.000 0.000 0.260 237 L C 2.588 179.471 176.870 0.022 0.000 1.209 237 L CA 0.431 55.158 54.840 -0.189 0.000 0.817 237 L CB 0.797 42.615 42.059 -0.401 0.000 1.106 237 L HN 0.739 nan 8.230 nan 0.000 0.479 238 C N 0.098 119.483 119.300 0.142 0.000 2.419 238 C HA 0.031 4.491 4.460 -0.000 0.000 0.281 238 C C 0.929 176.032 174.990 0.188 0.000 1.336 238 C CA 0.182 59.304 59.018 0.173 0.000 1.770 238 C CB -1.354 26.507 27.740 0.202 0.000 1.929 238 C HN 0.777 nan 8.230 nan 0.000 0.509 239 H N -0.144 118.936 119.070 0.016 0.000 3.060 239 H HA 0.311 4.867 4.556 0.000 0.000 0.330 239 H C -0.976 174.334 175.328 -0.029 0.000 1.305 239 H CA -0.561 55.493 56.048 0.010 0.000 1.209 239 H CB 1.236 31.016 29.762 0.031 0.000 1.913 239 H HN 0.279 nan 8.280 nan 0.000 0.534 240 R N 2.924 123.346 120.500 -0.129 0.000 2.679 240 R HA 0.123 4.463 4.340 -0.000 0.000 0.268 240 R C -0.358 175.995 176.300 0.087 0.000 1.044 240 R CA -0.319 55.752 56.100 -0.049 0.000 1.105 240 R CB 0.247 30.456 30.300 -0.152 0.000 0.989 240 R HN 0.432 nan 8.270 nan 0.000 0.447 241 L N 4.539 125.709 121.223 -0.089 0.000 2.418 241 L HA 0.068 4.408 4.340 -0.000 0.000 0.274 241 L C 1.602 178.478 176.870 0.010 0.000 1.135 241 L CA 0.001 54.722 54.840 -0.197 0.000 0.870 241 L CB 1.131 42.697 42.059 -0.821 0.000 1.154 241 L HN 0.905 nan 8.230 nan 0.000 0.462 242 T N -1.132 113.533 114.554 0.186 0.000 2.999 242 T HA 0.191 4.541 4.350 -0.000 0.000 0.247 242 T C 0.530 175.358 174.700 0.213 0.000 1.012 242 T CA -0.133 62.073 62.100 0.177 0.000 1.048 242 T CB 0.259 69.225 68.868 0.164 0.000 1.020 242 T HN 0.547 nan 8.240 nan 0.000 0.478 243 N N 0.105 118.980 118.700 0.292 0.000 2.308 243 N HA 0.563 5.302 4.740 -0.000 0.000 0.283 243 N C -1.715 173.827 175.510 0.054 0.000 1.105 243 N CA -0.712 52.450 53.050 0.186 0.000 0.840 243 N CB 2.562 41.098 38.487 0.082 0.000 1.633 243 N HN 0.005 nan 8.380 nan 0.000 0.476 244 V N 0.895 120.773 119.914 -0.060 0.000 2.637 244 V HA 0.025 4.144 4.120 -0.000 0.000 0.296 244 V C 0.729 176.716 176.094 -0.178 0.000 1.046 244 V CA -0.669 61.428 62.300 -0.337 0.000 1.066 244 V CB 0.796 32.595 31.823 -0.040 0.000 0.968 244 V HN 0.874 nan 8.190 nan 0.000 0.483 245 C N 8.702 127.855 119.300 -0.246 0.000 2.590 245 C HA 0.209 4.669 4.460 -0.000 0.000 0.411 245 C C -1.706 173.345 174.990 0.102 0.000 1.420 245 C CA -1.099 57.855 59.018 -0.106 0.000 1.643 245 C CB -0.468 27.093 27.740 -0.297 0.000 2.528 245 C HN 0.778 nan 8.230 nan 0.000 0.606 246 P HA 0.249 nan 4.420 nan 0.000 0.271 246 P C 0.365 177.732 177.300 0.113 0.000 1.218 246 P CA 0.697 63.842 63.100 0.075 0.000 0.780 246 P CB 0.456 32.175 31.700 0.033 0.000 0.901 247 T N 0.000 114.597 114.554 0.072 0.000 3.816 247 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 247 T CA 0.000 62.122 62.100 0.037 0.000 1.349 247 T CB 0.000 68.875 68.868 0.012 0.000 0.612 247 T HN 0.000 nan 8.240 nan 0.000 0.658