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_B 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 0.000 176.073 176.600 -0.878 0.000 1.382 146 E CA 0.000 55.738 56.400 -1.103 0.000 0.976 146 E CB 0.000 29.101 29.700 -0.999 0.000 0.812 147 E N 0.167 120.050 120.200 -0.528 0.000 2.418 147 E HA -0.041 4.309 4.350 0.000 0.000 0.197 147 E C 1.646 178.129 176.600 -0.195 0.000 1.026 147 E CA 1.617 57.837 56.400 -0.300 0.000 0.862 147 E CB -0.189 29.435 29.700 -0.126 0.000 0.799 147 E HN 0.839 nan 8.360 nan 0.000 0.518 148 W N -0.671 120.645 121.300 0.027 0.000 3.139 148 W HA 0.123 4.783 4.660 0.000 0.000 0.260 148 W C -0.225 176.450 176.519 0.260 0.000 1.312 148 W CA -0.689 56.699 57.345 0.072 0.000 1.606 148 W CB -0.674 28.801 29.460 0.025 0.000 1.118 148 W HN -0.054 nan 8.180 nan 0.000 0.675 149 Y N 1.498 121.621 120.300 -0.296 0.000 2.365 149 Y HA 0.236 4.786 4.550 0.001 0.000 0.340 149 Y C -0.101 175.738 175.900 -0.101 0.000 1.016 149 Y CA -1.061 56.961 58.100 -0.130 0.000 1.196 149 Y CB 0.325 38.477 38.460 -0.513 0.000 1.167 149 Y HN -0.189 nan 8.280 nan 0.000 0.509 150 F N 3.492 123.067 119.950 -0.625 0.000 2.653 150 F HA 0.302 4.829 4.527 0.001 0.000 0.304 150 F C 1.499 177.006 175.800 -0.488 0.000 1.092 150 F CA 0.330 58.079 58.000 -0.417 0.000 1.279 150 F CB 0.007 38.882 39.000 -0.208 0.000 1.044 150 F HN 0.851 nan 8.300 nan 0.000 0.564 151 G N 1.107 109.376 108.800 -0.885 0.000 2.583 151 G HA2 -0.379 3.581 3.960 0.000 0.000 0.292 151 G HA3 -0.379 3.581 3.960 0.000 0.000 0.292 151 G C 0.703 175.556 174.900 -0.078 0.000 1.203 151 G CA 0.110 45.003 45.100 -0.345 0.000 0.987 151 G HN 0.307 nan 8.290 nan 0.000 0.554 152 K N 1.508 121.914 120.400 0.011 0.000 3.041 152 K HA 0.353 4.673 4.320 0.000 0.000 0.243 152 K C 0.974 177.588 176.600 0.022 0.000 1.167 152 K CA 0.125 56.430 56.287 0.030 0.000 1.235 152 K CB -0.503 32.020 32.500 0.039 0.000 1.205 152 K HN 0.556 nan 8.250 nan 0.000 0.448 153 I N -1.847 118.739 120.570 0.027 0.000 2.662 153 I HA 0.159 4.329 4.170 0.000 0.000 0.291 153 I C 0.797 176.921 176.117 0.013 0.000 1.046 153 I CA -0.863 60.457 61.300 0.034 0.000 1.361 153 I CB 0.712 38.752 38.000 0.067 0.000 1.429 153 I HN -0.007 nan 8.210 nan 0.000 0.558 154 T N 1.251 115.806 114.554 0.002 0.000 2.766 154 T HA 0.186 4.537 4.350 0.000 0.000 0.295 154 T C 1.055 175.737 174.700 -0.031 0.000 1.024 154 T CA -0.315 61.775 62.100 -0.016 0.000 1.018 154 T CB 1.262 70.119 68.868 -0.019 0.000 1.002 154 T HN 0.889 nan 8.240 nan 0.000 0.532 155 R N 0.450 120.909 120.500 -0.069 0.000 2.091 155 R HA -0.122 4.218 4.340 0.000 0.000 0.238 155 R C 2.593 178.852 176.300 -0.069 0.000 1.136 155 R CA 1.451 57.471 56.100 -0.134 0.000 0.959 155 R CB -0.284 29.865 30.300 -0.252 0.000 0.856 155 R HN 0.802 nan 8.270 nan 0.000 0.437 156 R N 0.199 120.669 120.500 -0.050 0.000 2.081 156 R HA -0.185 4.155 4.340 0.000 0.000 0.235 156 R C 2.014 178.310 176.300 -0.007 0.000 1.131 156 R CA 1.957 58.044 56.100 -0.021 0.000 0.960 156 R CB -0.182 30.105 30.300 -0.021 0.000 0.856 156 R HN 0.207 nan 8.270 nan 0.000 0.436 157 E N 0.532 120.726 120.200 -0.010 0.000 2.106 157 E HA -0.137 4.213 4.350 0.000 0.000 0.192 157 E C 1.826 178.410 176.600 -0.028 0.000 0.984 157 E CA 1.842 58.237 56.400 -0.009 0.000 0.806 157 E CB -0.122 29.580 29.700 0.003 0.000 0.750 157 E HN 0.418 nan 8.360 nan 0.000 0.458 158 S N -0.020 115.664 115.700 -0.027 0.000 2.382 158 S HA -0.168 4.302 4.470 0.000 0.000 0.228 158 S C 1.846 176.429 174.600 -0.028 0.000 1.027 158 S CA 1.229 59.394 58.200 -0.059 0.000 0.991 158 S CB -0.395 62.816 63.200 0.018 0.000 0.823 158 S HN 0.356 nan 8.310 nan 0.000 0.469 159 E N 1.010 121.231 120.200 0.036 0.000 2.107 159 E HA -0.071 4.279 4.350 0.000 0.000 0.191 159 E C 2.377 178.974 176.600 -0.005 0.000 0.982 159 E CA 0.597 57.017 56.400 0.034 0.000 0.809 159 E CB -0.210 29.535 29.700 0.075 0.000 0.756 159 E HN 0.573 nan 8.360 nan 0.000 0.459 160 R N 1.064 121.558 120.500 -0.010 0.000 2.091 160 R HA -0.142 4.198 4.340 0.000 0.000 0.238 160 R C 2.323 178.606 176.300 -0.027 0.000 1.136 160 R CA 1.016 57.108 56.100 -0.013 0.000 0.959 160 R CB -0.125 30.171 30.300 -0.008 0.000 0.856 160 R HN 0.138 nan 8.270 nan 0.000 0.437 161 L N 0.278 121.468 121.223 -0.055 0.000 2.044 161 L HA -0.141 4.199 4.340 0.000 0.000 0.205 161 L C 2.378 179.194 176.870 -0.090 0.000 1.075 161 L CA 1.007 55.797 54.840 -0.082 0.000 0.747 161 L CB -0.316 41.642 42.059 -0.169 0.000 0.903 161 L HN 0.225 nan 8.230 nan 0.000 0.435 162 L N -0.823 120.339 121.223 -0.102 0.000 2.217 162 L HA -0.146 4.194 4.340 0.000 0.000 0.211 162 L C 1.962 178.805 176.870 -0.045 0.000 1.107 162 L CA 0.227 55.017 54.840 -0.084 0.000 0.783 162 L CB -0.185 41.820 42.059 -0.090 0.000 0.919 162 L HN 0.236 nan 8.230 nan 0.000 0.442 163 L N -0.145 121.060 121.223 -0.029 0.000 2.610 163 L HA 0.039 4.379 4.340 0.000 0.000 0.232 163 L C 0.941 177.807 176.870 -0.007 0.000 1.149 163 L CA 0.403 55.238 54.840 -0.009 0.000 0.872 163 L CB -1.527 40.532 42.059 0.000 0.000 0.992 163 L HN 0.216 nan 8.230 nan 0.000 0.447 164 N N 1.916 120.606 118.700 -0.016 0.000 2.365 164 N HA -0.061 4.680 4.740 0.000 0.000 0.265 164 N C -1.557 173.945 175.510 -0.013 0.000 1.288 164 N CA -0.853 52.189 53.050 -0.013 0.000 0.869 164 N CB 1.049 39.526 38.487 -0.016 0.000 1.071 164 N HN 0.065 nan 8.380 nan 0.000 0.480 165 P HA -0.059 nan 4.420 nan 0.000 0.239 165 P C 0.226 177.509 177.300 -0.028 0.000 1.184 165 P CA 0.829 63.919 63.100 -0.017 0.000 0.760 165 P CB 0.489 32.182 31.700 -0.011 0.000 0.884 166 E N -0.370 119.817 120.200 -0.022 0.000 2.318 166 E HA 0.027 4.377 4.350 0.000 0.000 0.193 166 E C 0.336 176.921 176.600 -0.025 0.000 0.998 166 E CA 0.250 56.637 56.400 -0.023 0.000 0.859 166 E CB -0.305 29.386 29.700 -0.014 0.000 0.812 166 E HN 0.334 nan 8.360 nan 0.000 0.492 167 N N 3.266 121.951 118.700 -0.025 0.000 2.468 167 N HA 0.084 4.825 4.740 0.000 0.000 0.265 167 N C -2.174 173.314 175.510 -0.036 0.000 1.199 167 N CA -0.741 52.294 53.050 -0.025 0.000 0.928 167 N CB 0.444 38.915 38.487 -0.026 0.000 1.059 167 N HN 0.025 nan 8.380 nan 0.000 0.467 168 P HA 0.137 nan 4.420 nan 0.000 0.274 168 P C 0.007 177.262 177.300 -0.075 0.000 1.246 168 P CA -0.476 62.595 63.100 -0.049 0.000 0.795 168 P CB 1.133 32.821 31.700 -0.020 0.000 1.006 169 R N 0.163 120.581 120.500 -0.137 0.000 2.570 169 R HA 0.267 4.607 4.340 0.000 0.000 0.277 169 R C 1.149 177.232 176.300 -0.361 0.000 1.039 169 R CA 1.406 57.348 56.100 -0.264 0.000 1.065 169 R CB -0.746 29.332 30.300 -0.370 0.000 0.964 169 R HN 0.857 nan 8.270 nan 0.000 0.428 170 G N 2.250 110.884 108.800 -0.276 0.000 2.175 170 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 170 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 170 G C 0.113 175.095 174.900 0.137 0.000 0.982 170 G CA 0.228 45.294 45.100 -0.057 0.000 0.641 170 G HN 0.666 nan 8.290 nan 0.000 0.527 171 T N 1.223 115.831 114.554 0.090 0.000 2.930 171 T HA 0.522 4.873 4.350 0.000 0.000 0.306 171 T C 0.110 174.934 174.700 0.206 0.000 1.045 171 T CA 1.068 63.249 62.100 0.135 0.000 1.134 171 T CB 0.478 69.358 68.868 0.020 0.000 0.961 171 T HN 1.051 nan 8.240 nan 0.000 0.545 172 F N 1.688 121.639 119.950 0.001 0.000 2.754 172 F HA 0.848 5.375 4.527 0.000 0.000 0.320 172 F C -1.797 174.018 175.800 0.026 0.000 1.156 172 F CA -1.713 56.285 58.000 -0.003 0.000 0.950 172 F CB 1.163 40.167 39.000 0.007 0.000 1.388 172 F HN 0.495 nan 8.300 nan 0.000 0.485 173 L N -0.526 120.743 121.223 0.077 0.000 2.794 173 L HA 0.844 5.185 4.340 0.000 0.000 0.261 173 L C -2.049 175.010 176.870 0.315 0.000 0.989 173 L CA -1.045 53.833 54.840 0.064 0.000 0.900 173 L CB 1.367 43.193 42.059 -0.387 0.000 1.473 173 L HN 0.631 nan 8.230 nan 0.000 0.414 174 V N 1.258 121.453 119.914 0.469 0.000 2.555 174 V HA 0.896 5.016 4.120 0.000 0.000 0.302 174 V C -0.226 176.036 176.094 0.279 0.000 1.038 174 V CA -0.383 62.195 62.300 0.464 0.000 0.887 174 V CB 1.813 34.053 31.823 0.695 0.000 0.991 174 V HN 1.043 nan 8.190 nan 0.000 0.434 175 R N 2.210 122.857 120.500 0.244 0.000 2.855 175 R HA 0.702 5.042 4.340 0.000 0.000 0.266 175 R C -1.002 175.476 176.300 0.296 0.000 1.034 175 R CA -0.996 55.163 56.100 0.099 0.000 0.944 175 R CB 2.065 32.410 30.300 0.076 0.000 1.219 175 R HN 0.536 nan 8.270 nan 0.000 0.474 176 E N 1.006 121.342 120.200 0.226 0.000 2.316 176 E HA 0.071 4.421 4.350 0.000 0.000 0.275 176 E C -0.531 176.106 176.600 0.062 0.000 1.029 176 E CA -0.243 56.268 56.400 0.184 0.000 0.871 176 E CB 1.424 31.198 29.700 0.123 0.000 1.022 176 E HN 0.453 nan 8.360 nan 0.000 0.418 177 S N 2.094 117.795 115.700 0.002 0.000 2.552 177 S HA -0.098 4.372 4.470 0.000 0.000 0.289 177 S C 1.030 175.616 174.600 -0.024 0.000 1.304 177 S CA 0.080 58.278 58.200 -0.003 0.000 1.063 177 S CB 0.727 63.916 63.200 -0.019 0.000 0.848 177 S HN 0.662 nan 8.310 nan 0.000 0.499 178 E N 1.999 122.183 120.200 -0.026 0.000 2.170 178 E HA -0.081 4.269 4.350 0.000 0.000 0.191 178 E C 1.662 178.243 176.600 -0.033 0.000 0.981 178 E CA 1.384 57.766 56.400 -0.030 0.000 0.830 178 E CB -0.047 29.629 29.700 -0.040 0.000 0.775 178 E HN 0.918 nan 8.360 nan 0.000 0.470 179 T N -2.609 111.923 114.554 -0.037 0.000 3.051 179 T HA 0.076 4.427 4.350 0.000 0.000 0.255 179 T C 0.804 175.488 174.700 -0.028 0.000 1.085 179 T CA 0.135 62.215 62.100 -0.032 0.000 1.109 179 T CB 0.386 69.234 68.868 -0.034 0.000 0.921 179 T HN -0.156 nan 8.240 nan 0.000 0.488 180 T N 3.325 117.860 114.554 -0.032 0.000 3.155 180 T HA 0.330 4.680 4.350 0.000 0.000 0.384 180 T C -0.483 174.183 174.700 -0.057 0.000 1.351 180 T CA -0.827 61.252 62.100 -0.035 0.000 1.198 180 T CB 0.850 69.701 68.868 -0.029 0.000 1.106 180 T HN 0.248 nan 8.240 nan 0.000 0.564 181 K N 1.324 121.694 120.400 -0.050 0.000 2.401 181 K HA 0.398 4.718 4.320 0.000 0.000 0.278 181 K C 1.328 177.878 176.600 -0.083 0.000 1.018 181 K CA 0.361 56.610 56.287 -0.064 0.000 0.981 181 K CB 0.723 33.203 32.500 -0.034 0.000 0.933 181 K HN 0.815 nan 8.250 nan 0.000 0.477 182 G N 0.643 109.356 108.800 -0.145 0.000 2.232 182 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 182 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 182 G C 0.116 174.864 174.900 -0.252 0.000 0.996 182 G CA -0.001 45.014 45.100 -0.142 0.000 0.626 182 G HN 0.875 nan 8.290 nan 0.000 0.509 183 A N -0.694 121.955 122.820 -0.285 0.000 2.288 183 A HA 0.947 5.267 4.320 0.000 0.000 0.328 183 A C -0.618 176.694 177.584 -0.453 0.000 1.123 183 A CA -0.640 51.258 52.037 -0.233 0.000 0.861 183 A CB 1.056 20.024 19.000 -0.053 0.000 1.272 183 A HN 0.738 nan 8.150 nan 0.000 0.490 184 Y N -1.797 118.605 120.300 0.171 0.000 2.633 184 Y HA 0.612 5.162 4.550 0.000 0.000 0.339 184 Y C 0.098 176.091 175.900 0.155 0.000 1.045 184 Y CA -0.746 57.464 58.100 0.184 0.000 1.098 184 Y CB 1.991 40.584 38.460 0.222 0.000 1.296 184 Y HN 0.708 nan 8.280 nan 0.000 0.494 185 C N 1.556 121.058 119.300 0.337 0.000 2.712 185 C HA 0.608 5.068 4.460 0.000 0.000 0.308 185 C C -1.050 174.107 174.990 0.278 0.000 1.201 185 C CA -0.881 58.295 59.018 0.262 0.000 1.554 185 C CB 1.495 29.362 27.740 0.211 0.000 2.117 185 C HN 0.649 nan 8.230 nan 0.000 0.480 186 L N 2.720 124.099 121.223 0.259 0.000 2.280 186 L HA 0.609 4.949 4.340 0.000 0.000 0.287 186 L C -0.216 176.807 176.870 0.254 0.000 1.023 186 L CA 0.625 55.603 54.840 0.230 0.000 0.819 186 L CB 1.033 43.154 42.059 0.103 0.000 1.212 186 L HN 0.713 nan 8.230 nan 0.000 0.420 187 S N 4.278 120.099 115.700 0.203 0.000 2.433 187 S HA 0.766 5.236 4.470 0.000 0.000 0.310 187 S C -0.687 173.948 174.600 0.059 0.000 1.097 187 S CA -0.577 57.657 58.200 0.056 0.000 1.103 187 S CB 1.470 64.709 63.200 0.065 0.000 0.992 187 S HN 0.439 nan 8.310 nan 0.000 0.469 188 V N 2.932 122.850 119.914 0.006 0.000 2.588 188 V HA 0.529 4.650 4.120 0.000 0.000 0.304 188 V C 0.213 176.301 176.094 -0.010 0.000 1.042 188 V CA -1.033 61.306 62.300 0.066 0.000 0.877 188 V CB 1.979 33.878 31.823 0.127 0.000 0.996 188 V HN 0.933 nan 8.190 nan 0.000 0.425 189 S N 2.424 118.125 115.700 0.002 0.000 2.548 189 S HA 0.581 5.052 4.470 0.000 0.000 0.277 189 S C -0.650 173.940 174.600 -0.017 0.000 1.315 189 S CA -0.256 57.932 58.200 -0.020 0.000 1.050 189 S CB 1.495 64.684 63.200 -0.020 0.000 0.918 189 S HN 0.815 nan 8.310 nan 0.000 0.497 190 D N 0.296 120.701 120.400 0.008 0.000 2.636 190 D HA 0.722 5.362 4.640 0.000 0.000 0.275 190 D C -1.657 174.721 176.300 0.130 0.000 1.130 190 D CA -0.643 53.379 54.000 0.037 0.000 1.031 190 D CB 1.730 42.551 40.800 0.034 0.000 1.451 190 D HN 0.529 nan 8.370 nan 0.000 0.505 191 F N 0.678 120.609 119.950 -0.032 0.000 2.672 191 F HA 0.432 4.959 4.527 0.000 0.000 0.311 191 F C -2.038 173.762 175.800 0.001 0.000 1.113 191 F CA -0.585 57.403 58.000 -0.020 0.000 0.996 191 F CB 1.540 40.523 39.000 -0.029 0.000 1.286 191 F HN 0.376 nan 8.300 nan 0.000 0.441 192 D N 2.392 122.154 120.400 -1.062 0.000 2.661 192 D HA 0.237 4.878 4.640 0.000 0.000 0.228 192 D C -0.494 175.153 176.300 -1.089 0.000 1.210 192 D CA -0.694 52.883 54.000 -0.704 0.000 0.826 192 D CB 1.373 42.003 40.800 -0.284 0.000 1.542 192 D HN 0.383 nan 8.370 nan 0.000 0.447 193 N N 0.946 119.338 118.700 -0.513 0.000 2.149 193 N HA -0.170 4.570 4.740 0.000 0.000 0.188 193 N C 1.628 177.014 175.510 -0.207 0.000 1.019 193 N CA 2.086 54.983 53.050 -0.255 0.000 0.857 193 N CB -0.108 38.377 38.487 -0.004 0.000 0.997 193 N HN 0.531 nan 8.380 nan 0.000 0.426 194 A N 0.015 122.719 122.820 -0.193 0.000 1.898 194 A HA 0.016 4.336 4.320 0.000 0.000 0.214 194 A C 2.052 179.554 177.584 -0.136 0.000 1.183 194 A CA 1.051 53.014 52.037 -0.123 0.000 0.622 194 A CB -0.158 18.789 19.000 -0.088 0.000 0.824 194 A HN 0.269 nan 8.150 nan 0.000 0.444 195 K N -1.510 118.774 120.400 -0.194 0.000 2.211 195 K HA 0.313 4.634 4.320 0.000 0.000 0.201 195 K C 1.148 177.649 176.600 -0.165 0.000 1.052 195 K CA 0.511 56.706 56.287 -0.152 0.000 0.973 195 K CB 0.017 32.435 32.500 -0.137 0.000 0.766 195 K HN 0.624 nan 8.250 nan 0.000 0.466 196 G N 1.457 110.057 108.800 -0.334 0.000 2.527 196 G HA2 -0.261 3.700 3.960 0.000 0.000 0.227 196 G HA3 -0.261 3.700 3.960 0.000 0.000 0.227 196 G C -0.572 174.261 174.900 -0.111 0.000 1.291 196 G CA -0.756 44.199 45.100 -0.243 0.000 0.904 196 G HN 0.099 nan 8.290 nan 0.000 0.577 197 L N 1.819 123.162 121.223 0.199 0.000 2.455 197 L HA 0.428 4.768 4.340 0.000 0.000 0.272 197 L C 0.751 177.653 176.870 0.054 0.000 1.174 197 L CA 0.522 55.479 54.840 0.196 0.000 0.869 197 L CB 0.302 42.456 42.059 0.158 0.000 1.130 197 L HN 0.963 nan 8.230 nan 0.000 0.474 198 N N 0.982 119.699 118.700 0.029 0.000 2.591 198 N HA 0.582 5.322 4.740 0.000 0.000 0.263 198 N C -1.616 173.876 175.510 -0.031 0.000 1.308 198 N CA -0.962 52.082 53.050 -0.010 0.000 0.837 198 N CB 1.814 40.280 38.487 -0.036 0.000 1.548 198 N HN 0.091 nan 8.380 nan 0.000 0.493 199 V N 0.739 120.615 119.914 -0.063 0.000 2.435 199 V HA 0.473 4.593 4.120 0.000 0.000 0.290 199 V C -0.433 175.502 176.094 -0.265 0.000 1.030 199 V CA -0.709 61.489 62.300 -0.170 0.000 0.881 199 V CB 1.304 32.993 31.823 -0.223 0.000 0.983 199 V HN 0.596 nan 8.190 nan 0.000 0.445 200 K N 3.910 124.148 120.400 -0.270 0.000 2.183 200 K HA 0.497 4.817 4.320 0.000 0.000 0.274 200 K C -0.583 175.748 176.600 -0.448 0.000 1.009 200 K CA -0.437 55.675 56.287 -0.293 0.000 0.888 200 K CB 1.035 33.435 32.500 -0.166 0.000 1.078 200 K HN 0.669 nan 8.250 nan 0.000 0.459 201 H N 2.829 121.760 119.070 -0.233 0.000 2.511 201 H HA 0.244 4.800 4.556 0.000 0.000 0.328 201 H C -0.724 174.428 175.328 -0.293 0.000 1.044 201 H CA -0.475 55.490 56.048 -0.139 0.000 1.212 201 H CB 0.856 30.575 29.762 -0.071 0.000 1.428 201 H HN 0.423 nan 8.280 nan 0.000 0.483 202 Y N 1.724 122.077 120.300 0.087 0.000 2.342 202 Y HA 0.142 4.692 4.550 0.000 0.000 0.338 202 Y C 0.764 176.708 175.900 0.073 0.000 0.965 202 Y CA -0.696 57.433 58.100 0.048 0.000 1.159 202 Y CB 1.345 39.793 38.460 -0.021 0.000 1.157 202 Y HN 0.431 nan 8.280 nan 0.000 0.486 203 K N 4.313 124.810 120.400 0.162 0.000 2.339 203 K HA 0.376 4.696 4.320 0.000 0.000 0.286 203 K C -0.925 175.750 176.600 0.125 0.000 1.050 203 K CA -0.054 56.308 56.287 0.125 0.000 0.956 203 K CB 0.343 32.881 32.500 0.063 0.000 0.990 203 K HN 0.677 nan 8.250 nan 0.000 0.475 204 I N 5.601 126.261 120.570 0.149 0.000 2.315 204 I HA 0.259 4.429 4.170 0.000 0.000 0.291 204 I C 0.209 176.371 176.117 0.075 0.000 1.006 204 I CA -0.680 60.707 61.300 0.144 0.000 1.265 204 I CB 1.363 39.523 38.000 0.267 0.000 1.387 204 I HN 0.549 nan 8.210 nan 0.000 0.475 205 R N 5.098 125.480 120.500 -0.197 0.000 2.536 205 R HA 0.539 4.879 4.340 0.000 0.000 0.279 205 R C -0.530 175.641 176.300 -0.215 0.000 1.001 205 R CA -0.902 55.012 56.100 -0.310 0.000 1.027 205 R CB 1.684 31.573 30.300 -0.684 0.000 1.096 205 R HN 0.443 nan 8.270 nan 0.000 0.502 206 K N 2.471 122.824 120.400 -0.078 0.000 2.270 206 K HA 0.293 4.613 4.320 0.000 0.000 0.255 206 K C -0.449 176.121 176.600 -0.050 0.000 0.936 206 K CA -0.690 55.522 56.287 -0.125 0.000 0.809 206 K CB 0.937 33.356 32.500 -0.134 0.000 1.131 206 K HN 0.229 nan 8.250 nan 0.000 0.427 207 L N 2.323 123.526 121.223 -0.033 0.000 0.000 207 L HA 0.087 4.427 4.340 0.000 0.000 0.000 207 L C 1.280 178.133 176.870 -0.028 0.000 0.000 207 L CA 0.440 55.298 54.840 0.030 0.000 0.000 207 L CB 0.337 42.416 42.059 0.032 0.000 0.000 207 L HN 0.825 nan 8.230 nan 0.000 0.000 208 D N -0.513 119.883 120.400 -0.008 0.000 2.194 208 D HA -0.096 4.544 4.640 0.000 0.000 0.204 208 D C 1.963 178.247 176.300 -0.026 0.000 0.964 208 D CA 1.320 55.311 54.000 -0.014 0.000 0.846 208 D CB 0.350 41.148 40.800 -0.003 0.000 0.962 208 D HN 0.615 nan 8.370 nan 0.000 0.490 209 S N -0.049 115.632 115.700 -0.031 0.000 2.368 209 S HA -0.003 4.467 4.470 0.000 0.000 0.225 209 S C 1.899 176.468 174.600 -0.051 0.000 1.030 209 S CA 1.524 59.704 58.200 -0.033 0.000 0.999 209 S CB -0.104 63.077 63.200 -0.031 0.000 0.844 209 S HN 0.345 nan 8.310 nan 0.000 0.459 210 G N 0.077 108.815 108.800 -0.103 0.000 2.273 210 G HA2 0.129 4.090 3.960 0.000 0.000 0.162 210 G HA3 0.129 4.090 3.960 0.000 0.000 0.162 210 G C 0.313 175.019 174.900 -0.325 0.000 1.006 210 G CA -0.145 44.852 45.100 -0.173 0.000 0.704 210 G HN 0.923 nan 8.290 nan 0.000 0.487 211 G N -0.500 108.166 108.800 -0.223 0.000 2.653 211 G HA2 0.602 4.562 3.960 0.000 0.000 0.265 211 G HA3 0.602 4.562 3.960 0.000 0.000 0.265 211 G C -0.612 174.070 174.900 -0.363 0.000 1.237 211 G CA -0.469 44.541 45.100 -0.150 0.000 0.946 211 G HN 0.340 nan 8.290 nan 0.000 0.522 212 F N -1.059 119.035 119.950 0.240 0.000 2.588 212 F HA 0.606 5.133 4.527 0.000 0.000 0.310 212 F C -0.447 175.601 175.800 0.414 0.000 1.082 212 F CA -0.555 57.608 58.000 0.272 0.000 0.929 212 F CB 2.483 41.625 39.000 0.237 0.000 1.254 212 F HN 0.680 nan 8.300 nan 0.000 0.455 213 Y N -0.298 120.244 120.300 0.403 0.000 2.641 213 Y HA 0.652 5.202 4.550 0.000 0.000 0.333 213 Y C -1.065 175.004 175.900 0.282 0.000 1.174 213 Y CA -1.263 57.028 58.100 0.317 0.000 1.057 213 Y CB 0.777 39.308 38.460 0.119 0.000 1.322 213 Y HN 0.464 nan 8.280 nan 0.000 0.457 214 I N 0.881 121.722 120.570 0.450 0.000 3.039 214 I HA 0.081 4.251 4.170 0.000 0.000 0.270 214 I C 0.161 176.515 176.117 0.395 0.000 1.150 214 I CA 0.713 62.186 61.300 0.289 0.000 1.448 214 I CB 0.652 38.746 38.000 0.158 0.000 1.197 214 I HN 0.802 nan 8.210 nan 0.000 0.450 215 T N -2.308 112.510 114.554 0.440 0.000 2.841 215 T HA 0.328 4.678 4.350 0.000 0.000 0.283 215 T C 0.777 175.573 174.700 0.161 0.000 1.000 215 T CA -0.641 61.646 62.100 0.312 0.000 0.977 215 T CB 2.007 70.982 68.868 0.178 0.000 0.979 215 T HN -0.063 nan 8.240 nan 0.000 0.446 216 S N 1.531 117.177 115.700 -0.090 0.000 2.380 216 S HA -0.224 4.247 4.470 0.000 0.000 0.229 216 S C 2.732 177.105 174.600 -0.379 0.000 1.043 216 S CA 1.800 59.658 58.200 -0.570 0.000 1.038 216 S CB -0.738 62.255 63.200 -0.345 0.000 0.872 216 S HN 0.954 nan 8.310 nan 0.000 0.456 217 R N 1.160 121.549 120.500 -0.186 0.000 2.120 217 R HA 0.022 4.362 4.340 0.000 0.000 0.234 217 R C 1.352 177.533 176.300 -0.200 0.000 1.123 217 R CA 1.667 57.675 56.100 -0.154 0.000 0.975 217 R CB -1.460 28.795 30.300 -0.076 0.000 0.866 217 R HN 0.432 nan 8.270 nan 0.000 0.446 218 T N 1.553 115.980 114.554 -0.212 0.000 3.149 218 T HA 0.346 4.696 4.350 0.000 0.000 0.373 218 T C -0.743 173.557 174.700 -0.666 0.000 1.364 218 T CA -0.351 61.504 62.100 -0.408 0.000 1.110 218 T CB 0.793 69.494 68.868 -0.279 0.000 1.127 218 T HN 0.556 nan 8.240 nan 0.000 0.576 219 Q N 1.925 121.314 119.800 -0.685 0.000 2.214 219 Q HA 0.689 5.029 4.340 0.000 0.000 0.251 219 Q C -0.982 174.498 176.000 -0.866 0.000 0.936 219 Q CA -0.674 54.788 55.803 -0.569 0.000 0.894 219 Q CB 1.489 30.071 28.738 -0.260 0.000 1.252 219 Q HN 0.486 nan 8.270 nan 0.000 0.448 220 F N -0.867 119.128 119.950 0.074 0.000 2.603 220 F HA 0.229 4.756 4.527 0.000 0.000 0.317 220 F C 0.918 176.822 175.800 0.173 0.000 1.066 220 F CA -0.853 57.193 58.000 0.076 0.000 0.941 220 F CB 1.775 40.816 39.000 0.068 0.000 1.291 220 F HN 0.599 nan 8.300 nan 0.000 0.472 221 S N -1.027 114.874 115.700 0.336 0.000 2.548 221 S HA 0.267 4.737 4.470 0.000 0.000 0.215 221 S C 0.190 175.026 174.600 0.393 0.000 0.976 221 S CA 0.473 58.839 58.200 0.276 0.000 0.908 221 S CB -0.419 62.880 63.200 0.164 0.000 0.781 221 S HN 0.701 nan 8.310 nan 0.000 0.519 222 S N -0.573 115.362 115.700 0.392 0.000 2.588 222 S HA 0.556 5.026 4.470 0.000 0.000 0.269 222 S C 0.214 174.739 174.600 -0.125 0.000 1.157 222 S CA -0.948 57.369 58.200 0.195 0.000 0.824 222 S CB 0.431 63.694 63.200 0.105 0.000 1.126 222 S HN 0.098 nan 8.310 nan 0.000 0.464 223 L N 1.311 122.255 121.223 -0.465 0.000 2.141 223 L HA -0.114 4.226 4.340 0.000 0.000 0.209 223 L C 2.826 179.489 176.870 -0.344 0.000 1.094 223 L CA 1.141 55.689 54.840 -0.486 0.000 0.763 223 L CB -0.530 41.259 42.059 -0.450 0.000 0.908 223 L HN 0.751 nan 8.230 nan 0.000 0.437 224 Q N 0.059 119.803 119.800 -0.092 0.000 2.084 224 Q HA -0.302 4.038 4.340 0.000 0.000 0.202 224 Q C 1.963 177.852 176.000 -0.186 0.000 0.978 224 Q CA 1.568 57.351 55.803 -0.034 0.000 0.844 224 Q CB -0.575 28.283 28.738 0.200 0.000 0.898 224 Q HN 0.594 nan 8.270 nan 0.000 0.426 225 Q N 0.795 120.515 119.800 -0.133 0.000 2.167 225 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 225 Q C 2.228 177.948 176.000 -0.467 0.000 0.970 225 Q CA 0.622 56.343 55.803 -0.135 0.000 0.855 225 Q CB 0.023 28.799 28.738 0.063 0.000 0.911 225 Q HN 0.457 nan 8.270 nan 0.000 0.438 226 L N -0.119 120.671 121.223 -0.722 0.000 2.056 226 L HA -0.149 4.191 4.340 0.000 0.000 0.207 226 L C 2.148 178.601 176.870 -0.695 0.000 1.078 226 L CA 0.926 55.001 54.840 -1.276 0.000 0.749 226 L CB -0.184 41.441 42.059 -0.724 0.000 0.901 226 L HN 0.099 nan 8.230 nan 0.000 0.433 227 V N 0.314 119.870 119.914 -0.596 0.000 2.407 227 V HA -0.277 3.844 4.120 0.000 0.000 0.248 227 V C 2.809 178.632 176.094 -0.453 0.000 1.055 227 V CA 1.645 63.581 62.300 -0.606 0.000 1.049 227 V CB -0.885 30.340 31.823 -0.997 0.000 0.662 227 V HN 0.614 nan 8.190 nan 0.000 0.455 228 A N -0.974 121.631 122.820 -0.359 0.000 1.877 228 A HA -0.266 4.054 4.320 0.000 0.000 0.216 228 A C 2.147 179.578 177.584 -0.254 0.000 1.186 228 A CA 2.057 53.953 52.037 -0.236 0.000 0.620 228 A CB -0.818 18.096 19.000 -0.143 0.000 0.822 228 A HN 0.612 nan 8.150 nan 0.000 0.443 229 Y N -0.803 119.236 120.300 -0.435 0.000 2.097 229 Y HA -0.299 4.252 4.550 0.000 0.000 0.282 229 Y C 2.119 177.718 175.900 -0.502 0.000 1.152 229 Y CA 2.322 60.150 58.100 -0.453 0.000 1.136 229 Y CB -0.465 37.674 38.460 -0.536 0.000 0.975 229 Y HN 0.381 nan 8.280 nan 0.000 0.498 230 Y N -0.617 119.618 120.300 -0.107 0.000 2.571 230 Y HA -0.089 4.462 4.550 0.001 0.000 0.294 230 Y C 2.518 178.236 175.900 -0.304 0.000 1.141 230 Y CA 1.129 59.125 58.100 -0.173 0.000 1.308 230 Y CB -0.419 37.914 38.460 -0.212 0.000 1.002 230 Y HN 0.097 nan 8.280 nan 0.000 0.551 231 S N -0.823 114.720 115.700 -0.262 0.000 2.446 231 S HA -0.056 4.414 4.470 0.000 0.000 0.225 231 S C 1.885 176.331 174.600 -0.256 0.000 1.016 231 S CA 0.471 58.525 58.200 -0.243 0.000 0.943 231 S CB 0.082 63.154 63.200 -0.214 0.000 0.786 231 S HN 0.397 nan 8.310 nan 0.000 0.508 232 K N 0.681 120.823 120.400 -0.429 0.000 2.031 232 K HA 0.006 4.327 4.320 0.000 0.000 0.205 232 K C 0.400 176.664 176.600 -0.561 0.000 1.049 232 K CA 0.900 56.832 56.287 -0.591 0.000 0.939 232 K CB 0.058 31.946 32.500 -1.020 0.000 0.717 232 K HN 0.649 nan 8.250 nan 0.000 0.438 233 H N -4.371 114.535 119.070 -0.273 0.000 3.085 233 H HA 0.358 4.914 4.556 0.000 0.000 0.356 233 H C 0.020 175.274 175.328 -0.124 0.000 1.178 233 H CA -0.384 55.540 56.048 -0.207 0.000 1.214 233 H CB 1.696 31.313 29.762 -0.242 0.000 1.881 233 H HN -0.057 nan 8.280 nan 0.000 0.538 234 A N 1.714 124.596 122.820 0.105 0.000 1.940 234 A HA -0.220 4.100 4.320 0.000 0.000 0.219 234 A C 1.076 178.806 177.584 0.242 0.000 1.176 234 A CA 1.637 53.754 52.037 0.133 0.000 0.631 234 A CB -0.806 18.206 19.000 0.019 0.000 0.814 234 A HN 0.956 nan 8.150 nan 0.000 0.446 235 D N -2.676 117.800 120.400 0.127 0.000 2.706 235 D HA -0.112 4.528 4.640 0.000 0.000 0.230 235 D C 0.939 177.356 176.300 0.194 0.000 1.184 235 D CA 1.982 56.053 54.000 0.119 0.000 0.628 235 D CB -1.429 39.456 40.800 0.143 0.000 1.019 235 D HN 1.355 nan 8.370 nan 0.000 0.415 236 G N -1.879 106.987 108.800 0.112 0.000 2.238 236 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 236 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 236 G C 0.267 175.204 174.900 0.062 0.000 0.996 236 G CA 0.017 45.173 45.100 0.094 0.000 0.632 236 G HN 0.570 nan 8.290 nan 0.000 0.503 237 L N 1.918 123.137 121.223 -0.005 0.000 2.476 237 L HA 0.446 4.786 4.340 0.000 0.000 0.264 237 L C 2.600 179.498 176.870 0.047 0.000 1.224 237 L CA 0.488 55.243 54.840 -0.141 0.000 0.821 237 L CB 0.780 42.626 42.059 -0.355 0.000 1.101 237 L HN 0.771 nan 8.230 nan 0.000 0.488 238 C N 0.388 119.784 119.300 0.161 0.000 2.410 238 C HA 0.013 4.473 4.460 0.000 0.000 0.281 238 C C 0.918 176.027 174.990 0.199 0.000 1.318 238 C CA 0.364 59.491 59.018 0.182 0.000 1.776 238 C CB -1.442 26.422 27.740 0.207 0.000 1.942 238 C HN 0.807 nan 8.230 nan 0.000 0.508 239 H N -0.251 118.838 119.070 0.032 0.000 3.024 239 H HA 0.305 4.861 4.556 0.000 0.000 0.324 239 H C -0.987 174.339 175.328 -0.004 0.000 1.347 239 H CA -0.567 55.497 56.048 0.027 0.000 1.182 239 H CB 1.130 30.919 29.762 0.045 0.000 1.889 239 H HN 0.298 nan 8.280 nan 0.000 0.528 240 R N 2.522 122.960 120.500 -0.103 0.000 2.679 240 R HA 0.149 4.489 4.340 0.000 0.000 0.268 240 R C -0.331 176.041 176.300 0.120 0.000 1.044 240 R CA -0.330 55.763 56.100 -0.010 0.000 1.105 240 R CB 0.278 30.514 30.300 -0.108 0.000 0.989 240 R HN 0.435 nan 8.270 nan 0.000 0.447 241 L N 4.240 125.425 121.223 -0.063 0.000 2.361 241 L HA 0.100 4.440 4.340 0.000 0.000 0.278 241 L C 1.538 178.417 176.870 0.014 0.000 1.113 241 L CA -0.071 54.658 54.840 -0.186 0.000 0.849 241 L CB 1.302 42.886 42.059 -0.792 0.000 1.155 241 L HN 0.910 nan 8.230 nan 0.000 0.452 242 T N -1.002 113.664 114.554 0.188 0.000 2.999 242 T HA 0.168 4.518 4.350 0.000 0.000 0.247 242 T C 0.655 175.487 174.700 0.221 0.000 1.012 242 T CA -0.084 62.126 62.100 0.184 0.000 1.048 242 T CB 0.259 69.229 68.868 0.170 0.000 1.020 242 T HN 0.574 nan 8.240 nan 0.000 0.478 243 N N -0.066 118.820 118.700 0.310 0.000 2.367 243 N HA 0.500 5.240 4.740 0.000 0.000 0.278 243 N C -1.802 173.748 175.510 0.067 0.000 1.117 243 N CA -0.752 52.415 53.050 0.195 0.000 0.867 243 N CB 3.029 41.572 38.487 0.093 0.000 1.649 243 N HN -0.063 nan 8.380 nan 0.000 0.479 244 V N 1.520 121.390 119.914 -0.073 0.000 2.637 244 V HA 0.051 4.171 4.120 0.000 0.000 0.296 244 V C 0.734 176.726 176.094 -0.170 0.000 1.046 244 V CA -0.512 61.574 62.300 -0.358 0.000 1.066 244 V CB 0.966 32.730 31.823 -0.098 0.000 0.968 244 V HN 0.772 nan 8.190 nan 0.000 0.483 245 C N 8.198 127.373 119.300 -0.208 0.000 2.634 245 C HA 0.239 4.700 4.460 0.000 0.000 0.418 245 C C -1.644 173.390 174.990 0.074 0.000 1.373 245 C CA -1.096 57.865 59.018 -0.096 0.000 1.756 245 C CB -0.249 27.332 27.740 -0.265 0.000 2.589 245 C HN 0.792 nan 8.230 nan 0.000 0.602 246 P HA 0.228 nan 4.420 nan 0.000 0.267 246 P C 0.275 177.669 177.300 0.157 0.000 1.201 246 P CA 1.525 64.672 63.100 0.079 0.000 0.775 246 P CB 0.324 32.045 31.700 0.036 0.000 0.854 247 T N 0.000 114.613 114.554 0.099 0.000 3.816 247 T HA 0.000 4.350 4.350 0.000 0.000 0.228 247 T CA 0.000 62.142 62.100 0.069 0.000 1.349 247 T CB 0.000 68.912 68.868 0.073 0.000 0.612 247 T HN 0.000 nan 8.240 nan 0.000 0.658