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 3ds2_1_B DATA FIRST_RESID 148 DATA SEQUENCE TSILDIRQGP KEPFRDYVDR FAKTLRAEQA SQEVKNWMTE TLLVQNANPD DATA SEQUENCE CKTILKALGP GATLEEMMTA CQGVGGPGHK ARVL 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 148 T HA 0.000 nan 4.350 nan 0.000 0.228 148 T C 0.000 174.670 174.700 -0.049 0.000 1.109 148 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 148 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 149 S N 0.837 116.509 115.700 -0.047 0.000 2.554 149 S HA 0.459 4.951 4.470 0.037 0.000 0.278 149 S C 1.122 175.663 174.600 -0.099 0.000 1.242 149 S CA -0.506 57.657 58.200 -0.062 0.000 1.051 149 S CB 0.811 63.987 63.200 -0.040 0.000 0.986 149 S HN 0.389 nan 8.310 nan 0.000 0.502 150 I N 5.138 125.617 120.570 -0.152 0.000 2.423 150 I HA -0.128 4.064 4.170 0.037 0.000 0.254 150 I C 1.735 177.754 176.117 -0.164 0.000 1.151 150 I CA 1.477 62.621 61.300 -0.259 0.000 1.421 150 I CB -0.335 37.457 38.000 -0.347 0.000 1.079 150 I HN 0.787 nan 8.210 nan 0.000 0.431 151 L N -0.187 120.984 121.223 -0.086 0.000 2.265 151 L HA -0.184 4.178 4.340 0.037 0.000 0.215 151 L C 1.238 178.109 176.870 0.002 0.000 1.117 151 L CA 1.131 55.950 54.840 -0.034 0.000 0.782 151 L CB -0.693 41.354 42.059 -0.021 0.000 0.914 151 L HN 0.265 nan 8.230 nan 0.000 0.441 152 D N -0.476 119.922 120.400 -0.004 0.000 2.369 152 D HA 0.155 4.817 4.640 0.037 0.000 0.211 152 D C 0.664 176.998 176.300 0.056 0.000 1.077 152 D CA 0.078 54.092 54.000 0.023 0.000 0.842 152 D CB 0.775 41.580 40.800 0.010 0.000 0.947 152 D HN 0.101 nan 8.370 nan 0.000 0.509 153 I N 2.164 122.781 120.570 0.077 0.000 2.452 153 I HA 0.137 4.329 4.170 0.037 0.000 0.287 153 I C 0.507 176.814 176.117 0.317 0.000 1.079 153 I CA 0.270 61.674 61.300 0.173 0.000 1.387 153 I CB 0.082 38.163 38.000 0.134 0.000 1.404 153 I HN -0.301 nan 8.210 nan 0.000 0.522 154 R N 4.838 125.488 120.500 0.249 0.000 2.564 154 R HA 0.323 4.686 4.340 0.037 0.000 0.284 154 R C -0.546 175.720 176.300 -0.057 0.000 1.031 154 R CA -0.862 55.303 56.100 0.108 0.000 0.904 154 R CB 2.512 32.837 30.300 0.043 0.000 1.199 154 R HN 0.554 nan 8.270 nan 0.000 0.443 155 Q N 1.157 120.667 119.800 -0.483 0.000 2.352 155 Q HA 0.257 4.619 4.340 0.037 0.000 0.260 155 Q C 0.008 175.869 176.000 -0.231 0.000 0.976 155 Q CA -0.138 55.310 55.803 -0.593 0.000 0.881 155 Q CB 1.110 29.194 28.738 -1.089 0.000 1.235 155 Q HN 0.818 nan 8.270 nan 0.000 0.419 156 G N 3.067 111.794 108.800 -0.121 0.000 2.507 156 G HA2 0.217 4.200 3.960 0.037 0.000 0.271 156 G HA3 0.217 4.200 3.960 0.037 0.000 0.271 156 G C -1.752 173.104 174.900 -0.072 0.000 1.189 156 G CA -1.086 43.975 45.100 -0.066 0.000 0.859 156 G HN 0.646 nan 8.290 nan 0.000 0.542 157 P HA -0.047 nan 4.420 nan 0.000 0.222 157 P C 0.755 178.033 177.300 -0.038 0.000 1.147 157 P CA 1.274 64.348 63.100 -0.043 0.000 0.790 157 P CB 0.357 32.040 31.700 -0.028 0.000 0.780 158 K N -0.670 119.706 120.400 -0.040 0.000 2.447 158 K HA 0.140 4.483 4.320 0.037 0.000 0.205 158 K C 0.536 177.101 176.600 -0.059 0.000 1.059 158 K CA -0.218 56.042 56.287 -0.044 0.000 1.065 158 K CB 0.746 33.220 32.500 -0.044 0.000 0.885 158 K HN 0.142 nan 8.250 nan 0.000 0.545 159 E N 3.059 123.226 120.200 -0.055 0.000 2.290 159 E HA 0.099 4.472 4.350 0.037 0.000 0.277 159 E C -2.493 174.109 176.600 0.003 0.000 1.035 159 E CA -2.337 54.033 56.400 -0.050 0.000 0.873 159 E CB 0.637 30.320 29.700 -0.029 0.000 1.029 159 E HN -0.147 nan 8.360 nan 0.000 0.419 160 P HA -0.106 nan 4.420 nan 0.000 0.264 160 P C -0.137 177.239 177.300 0.126 0.000 1.183 160 P CA 0.176 63.314 63.100 0.063 0.000 0.763 160 P CB 0.289 32.009 31.700 0.033 0.000 0.807 161 F N 5.012 124.990 119.950 0.047 0.000 2.126 161 F HA -0.227 4.321 4.527 0.035 0.000 0.299 161 F C 2.162 178.027 175.800 0.109 0.000 1.096 161 F CA 1.620 59.686 58.000 0.109 0.000 1.255 161 F CB -0.208 38.831 39.000 0.065 0.000 0.997 161 F HN 0.271 nan 8.300 nan 0.000 0.479 162 R N -0.308 120.178 120.500 -0.024 0.000 2.148 162 R HA -0.112 4.250 4.340 0.037 0.000 0.227 162 R C 1.376 177.596 176.300 -0.135 0.000 1.103 162 R CA 1.655 57.672 56.100 -0.138 0.000 0.983 162 R CB -0.941 29.352 30.300 -0.011 0.000 0.874 162 R HN 0.207 nan 8.270 nan 0.000 0.451 163 D N 0.623 120.992 120.400 -0.052 0.000 2.123 163 D HA -0.154 4.509 4.640 0.037 0.000 0.200 163 D C 1.666 177.959 176.300 -0.012 0.000 0.976 163 D CA 1.017 55.003 54.000 -0.023 0.000 0.831 163 D CB -0.449 40.356 40.800 0.009 0.000 0.974 163 D HN 0.261 nan 8.370 nan 0.000 0.469 164 Y N 1.843 122.048 120.300 -0.160 0.000 2.181 164 Y HA -0.209 4.361 4.550 0.034 0.000 0.288 164 Y C 2.061 177.839 175.900 -0.202 0.000 1.146 164 Y CA 1.057 59.064 58.100 -0.155 0.000 1.164 164 Y CB -0.503 37.865 38.460 -0.152 0.000 0.982 164 Y HN -0.202 nan 8.280 nan 0.000 0.515 165 V N 0.786 120.318 119.914 -0.636 0.000 2.407 165 V HA -0.271 3.871 4.120 0.037 0.000 0.248 165 V C 2.069 177.991 176.094 -0.287 0.000 1.055 165 V CA 2.158 64.073 62.300 -0.641 0.000 1.049 165 V CB -0.673 30.760 31.823 -0.649 0.000 0.662 165 V HN 0.380 nan 8.190 nan 0.000 0.455 166 D N -0.083 120.203 120.400 -0.191 0.000 2.117 166 D HA -0.132 4.530 4.640 0.037 0.000 0.197 166 D C 2.439 178.697 176.300 -0.069 0.000 0.987 166 D CA 1.185 55.127 54.000 -0.097 0.000 0.829 166 D CB -0.188 40.575 40.800 -0.062 0.000 0.961 166 D HN 0.402 nan 8.370 nan 0.000 0.460 167 R N -0.527 119.936 120.500 -0.061 0.000 2.075 167 R HA -0.068 4.295 4.340 0.037 0.000 0.232 167 R C 2.313 178.586 176.300 -0.045 0.000 1.126 167 R CA 0.622 56.705 56.100 -0.029 0.000 0.963 167 R CB -0.466 29.850 30.300 0.027 0.000 0.858 167 R HN 0.172 nan 8.270 nan 0.000 0.435 168 F N 1.441 121.232 119.950 -0.266 0.000 2.102 168 F HA -0.207 4.340 4.527 0.033 0.000 0.298 168 F C 2.345 178.032 175.800 -0.188 0.000 1.105 168 F CA 1.608 59.444 58.000 -0.272 0.000 1.239 168 F CB -0.260 38.444 39.000 -0.494 0.000 0.991 168 F HN 0.004 nan 8.300 nan 0.000 0.474 169 A N 0.926 123.790 122.820 0.074 0.000 1.902 169 A HA -0.246 4.097 4.320 0.037 0.000 0.217 169 A C 2.218 179.771 177.584 -0.053 0.000 1.181 169 A CA 2.020 54.074 52.037 0.028 0.000 0.623 169 A CB -0.909 18.098 19.000 0.010 0.000 0.818 169 A HN 0.590 nan 8.150 nan 0.000 0.443 170 K N -1.153 119.210 120.400 -0.061 0.000 2.097 170 K HA -0.107 4.235 4.320 0.037 0.000 0.206 170 K C 1.693 178.238 176.600 -0.092 0.000 1.049 170 K CA 1.929 58.179 56.287 -0.061 0.000 0.933 170 K CB -0.770 31.702 32.500 -0.046 0.000 0.717 170 K HN 0.257 nan 8.250 nan 0.000 0.442 171 T N 1.544 116.015 114.554 -0.139 0.000 2.857 171 T HA -0.058 4.315 4.350 0.037 0.000 0.266 171 T C 1.700 176.273 174.700 -0.211 0.000 1.048 171 T CA 0.969 62.966 62.100 -0.171 0.000 1.139 171 T CB -0.162 68.569 68.868 -0.228 0.000 0.874 171 T HN 0.151 nan 8.240 nan 0.000 0.455 172 L N 1.413 122.467 121.223 -0.282 0.000 2.046 172 L HA 0.052 4.414 4.340 0.037 0.000 0.208 172 L C 2.466 179.267 176.870 -0.114 0.000 1.077 172 L CA 1.683 56.378 54.840 -0.242 0.000 0.747 172 L CB -0.446 41.472 42.059 -0.236 0.000 0.896 172 L HN -0.015 nan 8.230 nan 0.000 0.432 173 R N 0.039 120.490 120.500 -0.082 0.000 2.091 173 R HA -0.089 4.273 4.340 0.037 0.000 0.238 173 R C 2.070 178.343 176.300 -0.046 0.000 1.136 173 R CA 1.728 57.800 56.100 -0.046 0.000 0.959 173 R CB -0.761 29.518 30.300 -0.035 0.000 0.856 173 R HN 0.476 nan 8.270 nan 0.000 0.437 174 A N -0.264 122.521 122.820 -0.059 0.000 2.067 174 A HA 0.022 4.365 4.320 0.037 0.000 0.217 174 A C 0.670 178.225 177.584 -0.048 0.000 1.156 174 A CA 0.282 52.290 52.037 -0.048 0.000 0.683 174 A CB -0.319 18.651 19.000 -0.050 0.000 0.808 174 A HN 0.350 nan 8.150 nan 0.000 0.455 175 E N 0.577 120.738 120.200 -0.064 0.000 2.392 175 E HA 0.136 4.509 4.350 0.037 0.000 0.264 175 E C 0.145 176.728 176.600 -0.030 0.000 1.024 175 E CA 0.003 56.369 56.400 -0.056 0.000 0.903 175 E CB 0.272 29.922 29.700 -0.082 0.000 0.963 175 E HN 0.439 nan 8.360 nan 0.000 0.432 176 Q N 2.225 122.015 119.800 -0.018 0.000 2.323 176 Q HA 0.491 4.854 4.340 0.037 0.000 0.257 176 Q C -1.420 174.585 176.000 0.008 0.000 1.022 176 Q CA -0.224 55.576 55.803 -0.005 0.000 0.919 176 Q CB 0.341 29.078 28.738 -0.002 0.000 1.220 176 Q HN 0.519 nan 8.270 nan 0.000 0.427 177 A N 2.757 125.586 122.820 0.015 0.000 2.583 177 A HA 0.471 4.814 4.320 0.037 0.000 0.292 177 A C -0.764 176.842 177.584 0.036 0.000 1.045 177 A CA -0.434 51.624 52.037 0.035 0.000 0.672 177 A CB 0.800 19.832 19.000 0.053 0.000 1.283 177 A HN 0.833 nan 8.150 nan 0.000 0.419 178 S N 0.262 115.988 115.700 0.043 0.000 2.593 178 S HA 0.309 4.801 4.470 0.037 0.000 0.269 178 S C 0.925 175.556 174.600 0.052 0.000 1.334 178 S CA 0.659 58.881 58.200 0.038 0.000 1.015 178 S CB 1.102 64.320 63.200 0.030 0.000 0.912 178 S HN 0.990 nan 8.310 nan 0.000 0.541 179 Q N 1.186 121.011 119.800 0.042 0.000 2.124 179 Q HA -0.170 4.193 4.340 0.037 0.000 0.202 179 Q C 2.111 178.152 176.000 0.070 0.000 0.977 179 Q CA 2.340 58.172 55.803 0.050 0.000 0.850 179 Q CB -0.498 28.262 28.738 0.037 0.000 0.901 179 Q HN 0.956 nan 8.270 nan 0.000 0.429 180 E N -1.012 119.226 120.200 0.062 0.000 2.085 180 E HA -0.174 4.199 4.350 0.037 0.000 0.194 180 E C 1.901 178.586 176.600 0.141 0.000 0.994 180 E CA 1.693 58.139 56.400 0.076 0.000 0.801 180 E CB -0.542 29.179 29.700 0.035 0.000 0.743 180 E HN 0.222 nan 8.360 nan 0.000 0.453 181 V N 1.806 121.809 119.914 0.148 0.000 2.343 181 V HA -0.239 3.903 4.120 0.037 0.000 0.247 181 V C 2.388 178.661 176.094 0.299 0.000 1.051 181 V CA 2.158 64.626 62.300 0.281 0.000 1.036 181 V CB -0.487 31.469 31.823 0.221 0.000 0.654 181 V HN 0.253 nan 8.190 nan 0.000 0.451 182 K N 0.056 120.557 120.400 0.169 0.000 2.057 182 K HA -0.158 4.185 4.320 0.037 0.000 0.207 182 K C 2.025 178.714 176.600 0.149 0.000 1.049 182 K CA 1.537 57.901 56.287 0.127 0.000 0.931 182 K CB -0.330 32.214 32.500 0.074 0.000 0.714 182 K HN 0.427 nan 8.250 nan 0.000 0.440 183 N N 0.426 119.220 118.700 0.156 0.000 2.149 183 N HA -0.196 4.566 4.740 0.037 0.000 0.188 183 N C 1.349 176.985 175.510 0.210 0.000 1.019 183 N CA 1.084 54.226 53.050 0.154 0.000 0.857 183 N CB -0.399 38.165 38.487 0.129 0.000 0.997 183 N HN 0.367 nan 8.380 nan 0.000 0.426 184 W N 1.526 122.856 121.300 0.049 0.000 2.388 184 W HA 0.050 4.717 4.660 0.010 0.000 0.294 184 W C 2.070 178.634 176.519 0.075 0.000 1.212 184 W CA 0.896 58.272 57.345 0.051 0.000 1.271 184 W CB -0.306 29.177 29.460 0.038 0.000 1.126 184 W HN -0.060 nan 8.180 nan 0.000 0.535 185 M N 0.124 119.683 119.600 -0.069 0.000 2.108 185 M HA -0.239 4.263 4.480 0.037 0.000 0.261 185 M C 1.929 178.232 176.300 0.005 0.000 1.066 185 M CA 2.542 57.714 55.300 -0.214 0.000 1.107 185 M CB -0.974 31.596 32.600 -0.050 0.000 1.356 185 M HN -0.109 nan 8.290 nan 0.000 0.406 186 T N -0.445 114.175 114.554 0.111 0.000 2.777 186 T HA -0.178 4.195 4.350 0.037 0.000 0.266 186 T C 1.625 176.300 174.700 -0.041 0.000 1.040 186 T CA 1.532 63.685 62.100 0.088 0.000 1.141 186 T CB -0.281 68.650 68.868 0.104 0.000 0.868 186 T HN 0.494 nan 8.240 nan 0.000 0.444 187 E N 0.656 120.848 120.200 -0.013 0.000 2.118 187 E HA -0.184 4.189 4.350 0.037 0.000 0.195 187 E C 2.205 178.768 176.600 -0.062 0.000 0.992 187 E CA 1.746 58.139 56.400 -0.012 0.000 0.804 187 E CB 0.040 29.776 29.700 0.062 0.000 0.741 187 E HN 0.695 nan 8.360 nan 0.000 0.458 188 T N -1.457 113.003 114.554 -0.156 0.000 2.990 188 T HA 0.043 4.415 4.350 0.037 0.000 0.237 188 T C 2.088 176.721 174.700 -0.112 0.000 1.009 188 T CA 0.403 62.397 62.100 -0.177 0.000 1.195 188 T CB -0.639 67.995 68.868 -0.391 0.000 0.885 188 T HN 0.108 nan 8.240 nan 0.000 0.424 189 L N 0.662 121.827 121.223 -0.096 0.000 2.083 189 L HA 0.077 4.439 4.340 0.037 0.000 0.209 189 L C 2.691 179.599 176.870 0.062 0.000 1.083 189 L CA 0.884 55.758 54.840 0.055 0.000 0.752 189 L CB -0.701 41.475 42.059 0.195 0.000 0.899 189 L HN 0.207 nan 8.230 nan 0.000 0.433 190 L N -0.552 120.550 121.223 -0.202 0.000 2.046 190 L HA -0.159 4.204 4.340 0.037 0.000 0.208 190 L C 2.316 179.160 176.870 -0.043 0.000 1.077 190 L CA 1.632 56.161 54.840 -0.518 0.000 0.747 190 L CB -0.257 41.276 42.059 -0.878 0.000 0.896 190 L HN -0.073 nan 8.230 nan 0.000 0.432 191 V N -0.654 119.244 119.914 -0.027 0.000 2.323 191 V HA -0.278 3.864 4.120 0.037 0.000 0.244 191 V C 2.504 178.616 176.094 0.030 0.000 1.041 191 V CA 1.877 64.190 62.300 0.022 0.000 1.025 191 V CB -0.670 31.146 31.823 -0.011 0.000 0.656 191 V HN 0.608 nan 8.190 nan 0.000 0.451 192 Q N 0.290 120.102 119.800 0.020 0.000 2.135 192 Q HA -0.211 4.152 4.340 0.037 0.000 0.204 192 Q C 1.534 177.555 176.000 0.034 0.000 0.981 192 Q CA 1.746 57.561 55.803 0.019 0.000 0.856 192 Q CB -0.006 28.739 28.738 0.011 0.000 0.902 192 Q HN 0.607 nan 8.270 nan 0.000 0.425 193 N N -0.329 118.421 118.700 0.085 0.000 2.230 193 N HA 0.175 4.938 4.740 0.037 0.000 0.202 193 N C -0.597 174.887 175.510 -0.042 0.000 1.119 193 N CA 0.489 53.589 53.050 0.083 0.000 0.851 193 N CB 0.526 39.130 38.487 0.196 0.000 0.990 193 N HN 0.203 nan 8.380 nan 0.000 0.497 194 A N 1.413 124.216 122.820 -0.027 0.000 2.406 194 A HA 0.249 4.591 4.320 0.037 0.000 0.243 194 A C 0.715 178.201 177.584 -0.163 0.000 1.082 194 A CA -0.498 51.429 52.037 -0.183 0.000 0.786 194 A CB 0.094 19.129 19.000 0.059 0.000 1.029 194 A HN 0.410 nan 8.150 nan 0.000 0.495 195 N N 0.894 119.483 118.700 -0.185 0.000 2.354 195 N HA 0.269 5.031 4.740 0.037 0.000 0.246 195 N C -2.464 173.004 175.510 -0.071 0.000 1.285 195 N CA -1.552 51.428 53.050 -0.116 0.000 0.925 195 N CB -0.298 38.124 38.487 -0.108 0.000 1.174 195 N HN 0.157 nan 8.380 nan 0.000 0.478 196 P HA -0.097 nan 4.420 nan 0.000 0.215 196 P C 0.264 177.537 177.300 -0.045 0.000 1.153 196 P CA 1.372 64.446 63.100 -0.043 0.000 0.853 196 P CB 0.145 31.824 31.700 -0.034 0.000 0.788 197 D N -1.563 118.810 120.400 -0.046 0.000 2.117 197 D HA -0.104 4.558 4.640 0.037 0.000 0.198 197 D C 1.968 178.227 176.300 -0.068 0.000 0.982 197 D CA 0.920 54.891 54.000 -0.049 0.000 0.828 197 D CB -1.049 39.726 40.800 -0.041 0.000 0.967 197 D HN 0.124 nan 8.370 nan 0.000 0.464 198 C N 0.691 119.948 119.300 -0.072 0.000 2.457 198 C HA -0.029 4.453 4.460 0.037 0.000 0.278 198 C C 2.470 177.388 174.990 -0.121 0.000 1.309 198 C CA 0.138 59.084 59.018 -0.120 0.000 1.735 198 C CB -0.531 27.166 27.740 -0.073 0.000 1.992 198 C HN 0.356 nan 8.230 nan 0.000 0.493 199 K N 0.669 121.027 120.400 -0.070 0.000 2.063 199 K HA -0.194 4.149 4.320 0.037 0.000 0.208 199 K C 1.857 178.421 176.600 -0.060 0.000 1.048 199 K CA 1.977 58.233 56.287 -0.053 0.000 0.928 199 K CB -0.293 32.186 32.500 -0.036 0.000 0.713 199 K HN 0.441 nan 8.250 nan 0.000 0.442 200 T N 1.528 116.046 114.554 -0.059 0.000 2.708 200 T HA -0.119 4.254 4.350 0.037 0.000 0.266 200 T C 1.861 176.521 174.700 -0.067 0.000 1.037 200 T CA 1.594 63.662 62.100 -0.053 0.000 1.146 200 T CB -0.132 68.709 68.868 -0.046 0.000 0.865 200 T HN 0.204 nan 8.240 nan 0.000 0.435 201 I N 0.645 121.160 120.570 -0.091 0.000 2.202 201 I HA -0.116 4.076 4.170 0.037 0.000 0.242 201 I C 2.234 178.279 176.117 -0.119 0.000 1.091 201 I CA 1.133 62.369 61.300 -0.108 0.000 1.368 201 I CB -0.389 37.525 38.000 -0.143 0.000 1.058 201 I HN 0.193 nan 8.210 nan 0.000 0.410 202 L N 0.443 121.579 121.223 -0.145 0.000 2.079 202 L HA -0.230 4.132 4.340 0.037 0.000 0.210 202 L C 2.469 179.296 176.870 -0.073 0.000 1.081 202 L CA 1.518 56.281 54.840 -0.128 0.000 0.752 202 L CB -0.607 41.373 42.059 -0.132 0.000 0.896 202 L HN 0.196 nan 8.230 nan 0.000 0.433 203 K N -0.081 120.284 120.400 -0.057 0.000 2.155 203 K HA -0.051 4.292 4.320 0.037 0.000 0.203 203 K C 2.260 178.840 176.600 -0.034 0.000 1.052 203 K CA 1.035 57.300 56.287 -0.036 0.000 0.948 203 K CB -0.139 32.345 32.500 -0.028 0.000 0.728 203 K HN 0.274 nan 8.250 nan 0.000 0.448 204 A N 1.358 124.153 122.820 -0.042 0.000 1.898 204 A HA -0.146 4.196 4.320 0.037 0.000 0.216 204 A C 2.057 179.620 177.584 -0.036 0.000 1.181 204 A CA 1.069 53.085 52.037 -0.036 0.000 0.620 204 A CB -0.446 18.529 19.000 -0.041 0.000 0.819 204 A HN 0.180 nan 8.150 nan 0.000 0.442 205 L N -1.189 120.006 121.223 -0.048 0.000 2.046 205 L HA 0.205 4.567 4.340 0.037 0.000 0.208 205 L C 1.300 178.152 176.870 -0.029 0.000 1.077 205 L CA 1.836 56.650 54.840 -0.044 0.000 0.747 205 L CB -0.947 41.074 42.059 -0.064 0.000 0.896 205 L HN 0.899 nan 8.230 nan 0.000 0.432 206 G N -1.516 107.267 108.800 -0.027 0.000 2.712 206 G HA2 -0.134 3.848 3.960 0.037 0.000 0.683 206 G HA3 -0.134 3.848 3.960 0.037 0.000 0.683 206 G C -2.516 172.380 174.900 -0.007 0.000 1.320 206 G CA -0.445 44.647 45.100 -0.013 0.000 0.847 206 G HN 0.346 nan 8.290 nan 0.000 0.553 207 P HA 0.423 nan 4.420 nan 0.000 0.272 207 P C 1.117 178.426 177.300 0.015 0.000 1.223 207 P CA 1.609 64.718 63.100 0.014 0.000 0.784 207 P CB 0.836 32.553 31.700 0.027 0.000 0.923 208 G N 0.612 109.423 108.800 0.019 0.000 2.179 208 G HA2 -0.179 3.804 3.960 0.037 0.000 0.260 208 G HA3 -0.179 3.804 3.960 0.037 0.000 0.260 208 G C 0.453 175.360 174.900 0.012 0.000 0.977 208 G CA 0.180 45.291 45.100 0.019 0.000 0.641 208 G HN 0.903 nan 8.290 nan 0.000 0.533 209 A N 0.507 123.330 122.820 0.006 0.000 2.425 209 A HA 0.646 4.988 4.320 0.037 0.000 0.242 209 A C 1.139 178.730 177.584 0.011 0.000 1.077 209 A CA 1.263 53.301 52.037 0.002 0.000 0.781 209 A CB 0.126 19.119 19.000 -0.011 0.000 1.020 209 A HN 1.850 nan 8.150 nan 0.000 0.494 210 T N 0.065 114.627 114.554 0.013 0.000 2.849 210 T HA 0.313 4.686 4.350 0.037 0.000 0.284 210 T C 1.150 175.871 174.700 0.035 0.000 1.004 210 T CA -0.013 62.100 62.100 0.022 0.000 1.021 210 T CB 0.536 69.415 68.868 0.020 0.000 1.013 210 T HN 0.799 nan 8.240 nan 0.000 0.527 211 L N 0.678 121.928 121.223 0.044 0.000 2.012 211 L HA -0.013 4.349 4.340 0.037 0.000 0.210 211 L C 2.609 179.531 176.870 0.086 0.000 1.073 211 L CA 2.227 57.112 54.840 0.075 0.000 0.748 211 L CB -1.254 40.834 42.059 0.049 0.000 0.891 211 L HN 0.952 nan 8.230 nan 0.000 0.431 212 E N -0.089 120.143 120.200 0.053 0.000 2.118 212 E HA -0.248 4.124 4.350 0.037 0.000 0.195 212 E C 2.025 178.648 176.600 0.039 0.000 0.992 212 E CA 1.776 58.204 56.400 0.047 0.000 0.804 212 E CB -0.129 29.588 29.700 0.030 0.000 0.741 212 E HN 0.684 nan 8.360 nan 0.000 0.458 213 E N -0.572 119.642 120.200 0.025 0.000 2.072 213 E HA -0.142 4.230 4.350 0.037 0.000 0.190 213 E C 2.139 178.730 176.600 -0.016 0.000 0.982 213 E CA 1.296 57.697 56.400 0.003 0.000 0.803 213 E CB -0.136 29.561 29.700 -0.004 0.000 0.755 213 E HN 0.359 nan 8.360 nan 0.000 0.453 214 M N 0.019 119.618 119.600 -0.002 0.000 2.080 214 M HA -0.195 4.308 4.480 0.037 0.000 0.260 214 M C 2.381 178.628 176.300 -0.089 0.000 1.068 214 M CA 1.556 56.806 55.300 -0.083 0.000 1.109 214 M CB -0.285 32.331 32.600 0.027 0.000 1.342 214 M HN 0.156 nan 8.290 nan 0.000 0.405 215 M N -0.675 119.001 119.600 0.127 0.000 2.108 215 M HA -0.179 4.323 4.480 0.037 0.000 0.261 215 M C 2.116 178.450 176.300 0.057 0.000 1.066 215 M CA 1.699 57.107 55.300 0.180 0.000 1.107 215 M CB -0.720 31.984 32.600 0.174 0.000 1.356 215 M HN 0.268 nan 8.290 nan 0.000 0.406 216 T N 0.607 115.174 114.554 0.022 0.000 2.759 216 T HA -0.114 4.258 4.350 0.037 0.000 0.269 216 T C 1.820 176.502 174.700 -0.029 0.000 1.042 216 T CA 1.562 63.662 62.100 0.000 0.000 1.140 216 T CB -0.284 68.583 68.868 -0.002 0.000 0.864 216 T HN 0.517 nan 8.240 nan 0.000 0.455 217 A N -0.073 122.706 122.820 -0.068 0.000 1.968 217 A HA -0.011 4.331 4.320 0.037 0.000 0.217 217 A C 2.299 179.807 177.584 -0.126 0.000 1.169 217 A CA 0.914 52.891 52.037 -0.100 0.000 0.638 217 A CB -0.637 18.287 19.000 -0.126 0.000 0.812 217 A HN 0.614 nan 8.150 nan 0.000 0.446 218 C N -0.181 119.019 119.300 -0.167 0.000 2.906 218 C HA 0.243 4.725 4.460 0.037 0.000 0.274 218 C C 1.042 176.015 174.990 -0.029 0.000 1.257 218 C CA -0.581 58.332 59.018 -0.174 0.000 1.695 218 C CB -1.520 25.961 27.740 -0.431 0.000 1.958 218 C HN 0.666 nan 8.230 nan 0.000 0.619 219 Q N 0.533 120.334 119.800 0.001 0.000 2.330 219 Q HA 0.350 4.712 4.340 0.037 0.000 0.279 219 Q C 1.385 177.394 176.000 0.016 0.000 1.024 219 Q CA 1.399 57.222 55.803 0.034 0.000 0.900 219 Q CB 0.341 29.095 28.738 0.027 0.000 1.221 219 Q HN 0.626 nan 8.270 nan 0.000 0.396 220 G N 2.365 111.180 108.800 0.025 0.000 2.328 220 G HA2 -0.307 3.675 3.960 0.037 0.000 0.256 220 G HA3 -0.307 3.675 3.960 0.037 0.000 0.256 220 G C 0.140 175.043 174.900 0.005 0.000 1.014 220 G CA 0.172 45.279 45.100 0.012 0.000 0.620 220 G HN 0.643 nan 8.290 nan 0.000 0.530 221 V N 1.946 121.861 119.914 0.002 0.000 2.506 221 V HA 0.387 4.529 4.120 0.037 0.000 0.296 221 V C 1.451 177.548 176.094 0.005 0.000 1.004 221 V CA 1.819 64.116 62.300 -0.006 0.000 1.150 221 V CB -0.179 31.632 31.823 -0.020 0.000 0.911 221 V HN 2.191 nan 8.190 nan 0.000 0.476 222 G N 4.317 113.114 108.800 -0.006 0.000 2.512 222 G HA2 0.181 4.164 3.960 0.037 0.000 0.210 222 G HA3 0.181 4.164 3.960 0.037 0.000 0.210 222 G C 0.089 174.980 174.900 -0.014 0.000 1.295 222 G CA -0.233 44.860 45.100 -0.010 0.000 0.934 222 G HN 1.225 nan 8.290 nan 0.000 0.554 223 G N -0.888 107.896 108.800 -0.026 0.000 2.642 223 G HA2 0.752 4.734 3.960 0.037 0.000 0.291 223 G HA3 0.752 4.734 3.960 0.037 0.000 0.291 223 G C -0.728 174.147 174.900 -0.042 0.000 1.345 223 G CA 0.184 45.263 45.100 -0.035 0.000 1.043 223 G HN 0.758 nan 8.290 nan 0.000 0.528 224 P HA 0.157 nan 4.420 nan 0.000 0.245 224 P C 1.103 178.359 177.300 -0.074 0.000 1.206 224 P CA 1.110 64.187 63.100 -0.040 0.000 0.781 224 P CB 0.235 31.923 31.700 -0.019 0.000 0.994 225 G N 1.149 109.852 108.800 -0.161 0.000 2.698 225 G HA2 -0.260 3.722 3.960 0.037 0.000 0.233 225 G HA3 -0.260 3.722 3.960 0.037 0.000 0.233 225 G C -0.232 174.489 174.900 -0.299 0.000 1.352 225 G CA 0.046 44.972 45.100 -0.291 0.000 0.879 225 G HN 0.456 nan 8.290 nan 0.000 0.567 226 H N 0.253 119.331 119.070 0.014 0.000 2.581 226 H HA 0.243 4.821 4.556 0.037 0.000 0.275 226 H C 1.884 177.217 175.328 0.009 0.000 1.126 226 H CA -0.114 55.941 56.048 0.011 0.000 1.097 226 H CB 0.617 30.384 29.762 0.010 0.000 1.626 226 H HN 0.241 nan 8.280 nan 0.000 0.565 227 K N 0.990 121.441 120.400 0.085 0.000 2.103 227 K HA 0.112 4.455 4.320 0.037 0.000 0.204 227 K C 1.058 177.687 176.600 0.048 0.000 1.052 227 K CA 0.380 56.701 56.287 0.056 0.000 0.945 227 K CB -0.057 32.461 32.500 0.030 0.000 0.722 227 K HN 0.198 nan 8.250 nan 0.000 0.443 228 A N 2.427 125.275 122.820 0.046 0.000 2.454 228 A HA 0.176 4.519 4.320 0.037 0.000 0.260 228 A C -0.174 177.433 177.584 0.040 0.000 1.106 228 A CA -0.130 51.929 52.037 0.036 0.000 0.780 228 A CB 0.045 19.063 19.000 0.030 0.000 1.044 228 A HN 0.150 nan 8.150 nan 0.000 0.498 229 R N 2.561 123.077 120.500 0.028 0.000 2.234 229 R HA 0.286 4.648 4.340 0.037 0.000 0.324 229 R C 0.459 176.771 176.300 0.020 0.000 1.054 229 R CA -0.379 55.735 56.100 0.023 0.000 0.912 229 R CB 1.127 31.436 30.300 0.015 0.000 1.030 229 R HN 0.592 nan 8.270 nan 0.000 0.455 230 V N 4.467 124.394 119.914 0.021 0.000 2.500 230 V HA 0.019 4.162 4.120 0.037 0.000 0.243 230 V C 1.030 177.131 176.094 0.012 0.000 1.039 230 V CA 1.128 63.438 62.300 0.018 0.000 1.053 230 V CB -0.012 31.824 31.823 0.022 0.000 0.695 230 V HN 0.545 nan 8.190 nan 0.000 0.463 231 L N 0.000 121.229 121.223 0.010 0.000 2.949 231 L HA 0.000 4.362 4.340 0.037 0.000 0.249 231 L CA 0.000 54.844 54.840 0.006 0.000 0.813 231 L CB 0.000 42.061 42.059 0.004 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502