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 3g29_1_A DATA FIRST_RESID 150 DATA SEQUENCE AGPWADIMQG PSESFVDFAN RLIKAVEGSN LPPSARAPVI IDCFRQKSQP DATA SEQUENCE DIQQLIRTAP STLTTPGEII KYVLDRQ 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 150 A HA 0.000 nan 4.320 nan 0.000 0.000 150 A C 0.000 177.368 177.584 -0.359 0.000 0.000 150 A CA 0.000 51.942 52.037 -0.158 0.000 0.000 150 A CB 0.000 18.930 19.000 -0.117 0.000 0.000 151 G N 1.826 110.213 108.800 -0.689 0.000 2.634 151 G HA2 0.513 4.473 3.960 0.001 0.000 0.255 151 G HA3 0.513 4.473 3.960 0.001 0.000 0.255 151 G C -1.222 172.911 174.900 -1.278 0.000 1.205 151 G CA -1.206 43.086 45.100 -1.348 0.000 0.884 151 G HN 0.393 nan 8.290 nan 0.000 0.549 152 P HA -0.060 nan 4.420 nan 0.000 0.228 152 P C 1.053 178.218 177.300 -0.225 0.000 1.151 152 P CA 0.980 63.833 63.100 -0.412 0.000 0.770 152 P CB 0.004 31.585 31.700 -0.198 0.000 0.786 153 W N -0.558 120.743 121.300 0.001 0.000 2.576 153 W HA 0.346 5.006 4.660 0.000 0.000 0.270 153 W C 2.028 178.571 176.519 0.040 0.000 1.255 153 W CA 0.549 57.901 57.345 0.011 0.000 1.314 153 W CB -1.770 27.686 29.460 -0.007 0.000 1.101 153 W HN -0.162 nan 8.180 nan 0.000 0.595 154 A N 1.858 124.614 122.820 -0.107 0.000 1.948 154 A HA -0.262 4.059 4.320 0.001 0.000 0.220 154 A C 1.588 179.204 177.584 0.054 0.000 1.177 154 A CA 2.251 54.305 52.037 0.028 0.000 0.636 154 A CB -0.992 17.947 19.000 -0.102 0.000 0.815 154 A HN 0.326 nan 8.150 nan 0.000 0.449 155 D N -0.862 119.544 120.400 0.010 0.000 2.371 155 D HA 0.076 4.717 4.640 0.001 0.000 0.221 155 D C 0.141 176.494 176.300 0.088 0.000 0.986 155 D CA 0.494 54.513 54.000 0.031 0.000 0.899 155 D CB -0.113 40.687 40.800 0.000 0.000 0.902 155 D HN 0.454 nan 8.370 nan 0.000 0.530 156 I N 2.233 122.895 120.570 0.153 0.000 2.330 156 I HA 0.186 4.356 4.170 0.001 0.000 0.286 156 I C -0.032 176.285 176.117 0.334 0.000 1.025 156 I CA -0.283 61.153 61.300 0.228 0.000 1.197 156 I CB 0.380 38.511 38.000 0.218 0.000 1.358 156 I HN -0.222 nan 8.210 nan 0.000 0.467 157 M N 4.414 124.153 119.600 0.232 0.000 2.501 157 M HA 0.477 4.958 4.480 0.001 0.000 0.293 157 M C -0.886 175.336 176.300 -0.130 0.000 1.192 157 M CA -0.850 54.488 55.300 0.063 0.000 0.886 157 M CB 1.869 34.478 32.600 0.015 0.000 1.710 157 M HN 0.370 nan 8.290 nan 0.000 0.457 158 Q N 1.519 120.939 119.800 -0.634 0.000 2.271 158 Q HA 0.399 4.740 4.340 0.001 0.000 0.273 158 Q C 0.150 176.035 176.000 -0.192 0.000 1.051 158 Q CA 0.146 55.629 55.803 -0.533 0.000 0.901 158 Q CB 0.927 29.170 28.738 -0.825 0.000 1.174 158 Q HN 0.940 nan 8.270 nan 0.000 0.385 159 G N 4.496 113.256 108.800 -0.067 0.000 2.527 159 G HA2 0.142 4.103 3.960 0.001 0.000 0.248 159 G HA3 0.142 4.103 3.960 0.001 0.000 0.248 159 G C -1.779 173.104 174.900 -0.028 0.000 1.231 159 G CA -1.162 43.921 45.100 -0.029 0.000 0.838 159 G HN 0.634 nan 8.290 nan 0.000 0.570 160 P HA -0.112 nan 4.420 nan 0.000 0.218 160 P C 1.321 178.619 177.300 -0.004 0.000 1.146 160 P CA 1.865 64.957 63.100 -0.014 0.000 0.820 160 P CB 0.281 31.977 31.700 -0.008 0.000 0.778 161 S N -3.185 112.517 115.700 0.003 0.000 2.941 161 S HA 0.200 4.671 4.470 0.001 0.000 0.251 161 S C 0.120 174.733 174.600 0.022 0.000 1.029 161 S CA -0.620 57.587 58.200 0.011 0.000 1.062 161 S CB -0.427 62.779 63.200 0.010 0.000 0.977 161 S HN -0.005 nan 8.310 nan 0.000 0.552 162 E N 2.812 123.028 120.200 0.026 0.000 2.200 162 E HA 0.364 4.715 4.350 0.001 0.000 0.283 162 E C -0.049 176.593 176.600 0.072 0.000 1.015 162 E CA -0.333 56.096 56.400 0.048 0.000 0.819 162 E CB 1.098 30.832 29.700 0.057 0.000 1.081 162 E HN 0.555 nan 8.360 nan 0.000 0.397 163 S N 3.644 119.391 115.700 0.079 0.000 2.568 163 S HA -0.061 4.410 4.470 0.001 0.000 0.282 163 S C 0.876 175.577 174.600 0.169 0.000 1.338 163 S CA -0.515 57.750 58.200 0.108 0.000 1.045 163 S CB 0.524 63.773 63.200 0.082 0.000 0.873 163 S HN 0.646 nan 8.310 nan 0.000 0.516 164 F N 3.076 123.063 119.950 0.061 0.000 2.161 164 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 164 F C 2.194 178.052 175.800 0.096 0.000 1.089 164 F CA 1.825 59.891 58.000 0.110 0.000 1.282 164 F CB -0.519 38.497 39.000 0.026 0.000 1.010 164 F HN 0.527 nan 8.300 nan 0.000 0.485 165 V N 0.359 120.320 119.914 0.078 0.000 2.343 165 V HA -0.260 3.861 4.120 0.001 0.000 0.247 165 V C 1.969 178.009 176.094 -0.089 0.000 1.051 165 V CA 2.656 64.936 62.300 -0.034 0.000 1.036 165 V CB -0.555 31.299 31.823 0.052 0.000 0.654 165 V HN 0.311 nan 8.190 nan 0.000 0.451 166 D N -0.286 120.104 120.400 -0.017 0.000 2.117 166 D HA -0.178 4.463 4.640 0.001 0.000 0.197 166 D C 1.887 178.185 176.300 -0.004 0.000 0.987 166 D CA 1.786 55.785 54.000 -0.001 0.000 0.829 166 D CB -0.431 40.392 40.800 0.039 0.000 0.961 166 D HN 0.604 nan 8.370 nan 0.000 0.460 167 F N 1.895 121.763 119.950 -0.137 0.000 2.126 167 F HA -0.156 4.372 4.527 0.001 0.000 0.299 167 F C 2.096 177.791 175.800 -0.175 0.000 1.096 167 F CA 1.492 59.403 58.000 -0.149 0.000 1.255 167 F CB -0.404 38.496 39.000 -0.167 0.000 0.997 167 F HN -0.066 nan 8.300 nan 0.000 0.479 168 A N 0.377 122.781 122.820 -0.693 0.000 1.873 168 A HA -0.214 4.106 4.320 0.001 0.000 0.215 168 A C 2.087 179.498 177.584 -0.287 0.000 1.186 168 A CA 1.775 53.454 52.037 -0.597 0.000 0.616 168 A CB -1.327 17.347 19.000 -0.542 0.000 0.823 168 A HN 0.559 nan 8.150 nan 0.000 0.442 169 N N -0.220 118.367 118.700 -0.189 0.000 2.036 169 N HA -0.216 4.524 4.740 0.001 0.000 0.195 169 N C 1.891 177.347 175.510 -0.091 0.000 1.037 169 N CA 2.186 55.176 53.050 -0.099 0.000 0.855 169 N CB -0.292 38.161 38.487 -0.057 0.000 1.033 169 N HN 0.502 nan 8.380 nan 0.000 0.423 170 R N -0.456 119.992 120.500 -0.087 0.000 2.083 170 R HA -0.133 4.208 4.340 0.001 0.000 0.237 170 R C 2.169 178.431 176.300 -0.062 0.000 1.137 170 R CA 1.400 57.475 56.100 -0.042 0.000 0.951 170 R CB -0.746 29.564 30.300 0.016 0.000 0.851 170 R HN 0.301 nan 8.270 nan 0.000 0.434 171 L N 1.289 122.412 121.223 -0.168 0.000 1.994 171 L HA -0.130 4.211 4.340 0.001 0.000 0.208 171 L C 2.092 178.892 176.870 -0.116 0.000 1.071 171 L CA 1.652 56.393 54.840 -0.165 0.000 0.745 171 L CB -0.327 41.488 42.059 -0.407 0.000 0.892 171 L HN 0.113 nan 8.230 nan 0.000 0.431 172 I N -0.575 119.910 120.570 -0.141 0.000 2.264 172 I HA -0.314 3.857 4.170 0.001 0.000 0.248 172 I C 2.604 178.691 176.117 -0.050 0.000 1.111 172 I CA 1.348 62.585 61.300 -0.105 0.000 1.382 172 I CB -0.473 37.477 38.000 -0.083 0.000 1.060 172 I HN 0.344 nan 8.210 nan 0.000 0.418 173 K N 1.195 121.574 120.400 -0.035 0.000 2.009 173 K HA -0.209 4.111 4.320 0.001 0.000 0.210 173 K C 2.219 178.830 176.600 0.018 0.000 1.049 173 K CA 1.746 58.027 56.287 -0.009 0.000 0.929 173 K CB -0.167 32.328 32.500 -0.008 0.000 0.714 173 K HN 0.303 nan 8.250 nan 0.000 0.440 174 A N 0.532 123.374 122.820 0.037 0.000 2.019 174 A HA -0.100 4.220 4.320 0.001 0.000 0.219 174 A C 2.168 179.855 177.584 0.172 0.000 1.164 174 A CA 1.440 53.530 52.037 0.088 0.000 0.644 174 A CB -0.339 18.727 19.000 0.110 0.000 0.805 174 A HN 0.188 nan 8.150 nan 0.000 0.449 175 V N -0.293 119.704 119.914 0.139 0.000 2.446 175 V HA -0.162 3.959 4.120 0.001 0.000 0.244 175 V C 2.290 178.432 176.094 0.080 0.000 1.039 175 V CA 1.850 64.236 62.300 0.143 0.000 1.045 175 V CB -0.632 31.160 31.823 -0.052 0.000 0.681 175 V HN 0.602 nan 8.190 nan 0.000 0.459 176 E N 0.541 120.759 120.200 0.029 0.000 2.152 176 E HA -0.094 4.257 4.350 0.001 0.000 0.192 176 E C 2.082 178.700 176.600 0.029 0.000 0.983 176 E CA 1.111 57.520 56.400 0.014 0.000 0.818 176 E CB -0.250 29.447 29.700 -0.005 0.000 0.758 176 E HN 0.615 nan 8.360 nan 0.000 0.467 177 G N 1.362 110.185 108.800 0.039 0.000 3.088 177 G HA2 -0.046 3.914 3.960 0.001 0.000 0.212 177 G HA3 -0.046 3.914 3.960 0.001 0.000 0.212 177 G C 0.630 175.556 174.900 0.043 0.000 1.173 177 G CA 0.159 45.278 45.100 0.032 0.000 0.779 177 G HN 0.208 nan 8.290 nan 0.000 0.540 178 S N 0.399 116.148 115.700 0.081 0.000 2.671 178 S HA 0.174 4.644 4.470 0.001 0.000 0.272 178 S C 1.381 176.028 174.600 0.077 0.000 1.174 178 S CA 0.036 58.295 58.200 0.098 0.000 1.004 178 S CB 0.903 64.248 63.200 0.243 0.000 1.077 178 S HN 0.189 nan 8.310 nan 0.000 0.553 179 N N -0.074 118.672 118.700 0.076 0.000 2.461 179 N HA 0.049 4.790 4.740 0.001 0.000 0.188 179 N C 0.265 175.819 175.510 0.073 0.000 1.134 179 N CA 0.061 53.146 53.050 0.058 0.000 0.878 179 N CB -0.854 37.656 38.487 0.038 0.000 0.972 179 N HN 0.598 nan 8.380 nan 0.000 0.456 180 L N 1.066 122.355 121.223 0.111 0.000 2.525 180 L HA 0.141 4.481 4.340 0.001 0.000 0.278 180 L C -1.772 175.118 176.870 0.033 0.000 1.218 180 L CA -1.301 53.586 54.840 0.078 0.000 0.878 180 L CB -0.145 41.957 42.059 0.072 0.000 1.127 180 L HN -0.051 nan 8.230 nan 0.000 0.492 181 P HA 0.051 nan 4.420 nan 0.000 0.266 181 P C -1.983 175.311 177.300 -0.009 0.000 1.195 181 P CA -0.971 62.131 63.100 0.003 0.000 0.768 181 P CB 0.131 31.829 31.700 -0.002 0.000 0.838 182 P HA -0.270 nan 4.420 nan 0.000 0.218 182 P C 1.432 178.715 177.300 -0.028 0.000 1.154 182 P CA 2.080 65.170 63.100 -0.017 0.000 0.872 182 P CB -0.323 31.370 31.700 -0.012 0.000 0.790 183 S N -1.166 114.519 115.700 -0.026 0.000 2.447 183 S HA -0.021 4.449 4.470 0.001 0.000 0.233 183 S C 1.951 176.524 174.600 -0.046 0.000 1.006 183 S CA 0.972 59.153 58.200 -0.031 0.000 0.957 183 S CB -1.113 62.073 63.200 -0.024 0.000 0.773 183 S HN 0.147 nan 8.310 nan 0.000 0.507 184 A N 1.627 124.417 122.820 -0.050 0.000 2.169 184 A HA 0.252 4.573 4.320 0.001 0.000 0.212 184 A C 2.216 179.731 177.584 -0.115 0.000 1.153 184 A CA 0.183 52.175 52.037 -0.074 0.000 0.756 184 A CB -0.316 18.647 19.000 -0.062 0.000 0.813 184 A HN 0.504 nan 8.150 nan 0.000 0.471 185 R N 0.028 120.466 120.500 -0.103 0.000 2.070 185 R HA -0.083 4.258 4.340 0.001 0.000 0.233 185 R C 2.508 178.704 176.300 -0.173 0.000 1.137 185 R CA 1.377 57.394 56.100 -0.138 0.000 0.945 185 R CB -0.525 29.717 30.300 -0.097 0.000 0.845 185 R HN 0.456 nan 8.270 nan 0.000 0.430 186 A N 1.936 124.678 122.820 -0.131 0.000 1.859 186 A HA -0.131 4.190 4.320 0.001 0.000 0.217 186 A C -0.403 177.082 177.584 -0.164 0.000 1.198 186 A CA 1.561 53.519 52.037 -0.132 0.000 0.629 186 A CB -1.590 17.362 19.000 -0.080 0.000 0.830 186 A HN 0.227 nan 8.150 nan 0.000 0.446 187 P HA -0.026 nan 4.420 nan 0.000 0.221 187 P C 1.502 178.680 177.300 -0.203 0.000 1.150 187 P CA 0.993 64.007 63.100 -0.143 0.000 0.800 187 P CB -0.165 31.471 31.700 -0.107 0.000 0.787 188 V N 0.015 119.768 119.914 -0.269 0.000 2.453 188 V HA -0.168 3.953 4.120 0.001 0.000 0.247 188 V C 2.550 178.379 176.094 -0.442 0.000 1.048 188 V CA 1.259 63.323 62.300 -0.392 0.000 1.049 188 V CB -0.932 30.567 31.823 -0.540 0.000 0.672 188 V HN -0.002 nan 8.190 nan 0.000 0.457 189 I N -0.325 119.983 120.570 -0.435 0.000 2.226 189 I HA -0.267 3.904 4.170 0.001 0.000 0.245 189 I C 2.241 177.905 176.117 -0.755 0.000 1.100 189 I CA 1.783 62.720 61.300 -0.605 0.000 1.374 189 I CB -0.235 37.420 38.000 -0.576 0.000 1.057 189 I HN 0.240 nan 8.210 nan 0.000 0.413 190 I N 0.406 120.705 120.570 -0.450 0.000 2.179 190 I HA -0.307 3.864 4.170 0.001 0.000 0.242 190 I C 2.110 178.174 176.117 -0.089 0.000 1.088 190 I CA 1.373 62.543 61.300 -0.217 0.000 1.357 190 I CB -0.436 37.514 38.000 -0.084 0.000 1.051 190 I HN 0.212 nan 8.210 nan 0.000 0.409 191 D N 0.465 120.788 120.400 -0.130 0.000 2.104 191 D HA -0.185 4.455 4.640 0.001 0.000 0.194 191 D C 2.303 178.595 176.300 -0.012 0.000 0.994 191 D CA 1.398 55.358 54.000 -0.066 0.000 0.830 191 D CB -0.498 40.236 40.800 -0.110 0.000 0.959 191 D HN 0.374 nan 8.370 nan 0.000 0.452 192 C N 0.627 119.872 119.300 -0.092 0.000 2.413 192 C HA -0.157 4.304 4.460 0.001 0.000 0.276 192 C C 2.581 177.757 174.990 0.310 0.000 1.248 192 C CA 0.046 59.090 59.018 0.043 0.000 1.742 192 C CB -1.269 26.425 27.740 -0.077 0.000 2.017 192 C HN 0.215 nan 8.230 nan 0.000 0.481 193 F N 1.467 121.523 119.950 0.176 0.000 2.126 193 F HA -0.126 4.402 4.527 0.002 0.000 0.299 193 F C 2.543 178.504 175.800 0.269 0.000 1.096 193 F CA 1.376 59.573 58.000 0.328 0.000 1.255 193 F CB -1.166 38.016 39.000 0.303 0.000 0.997 193 F HN 0.252 nan 8.300 nan 0.000 0.479 194 R N -0.362 120.345 120.500 0.344 0.000 2.096 194 R HA -0.160 4.181 4.340 0.001 0.000 0.235 194 R C 1.968 178.367 176.300 0.165 0.000 1.127 194 R CA 1.496 57.717 56.100 0.202 0.000 0.968 194 R CB -0.364 30.010 30.300 0.122 0.000 0.861 194 R HN 0.362 nan 8.270 nan 0.000 0.440 195 Q N -0.750 119.154 119.800 0.172 0.000 2.396 195 Q HA 0.085 4.425 4.340 0.001 0.000 0.209 195 Q C 1.025 177.106 176.000 0.135 0.000 0.906 195 Q CA 0.529 56.410 55.803 0.130 0.000 0.927 195 Q CB 0.866 29.668 28.738 0.107 0.000 1.069 195 Q HN 0.016 nan 8.270 nan 0.000 0.523 196 K N -0.676 119.841 120.400 0.196 0.000 2.440 196 K HA 0.289 4.610 4.320 0.001 0.000 0.207 196 K C 0.256 176.785 176.600 -0.119 0.000 1.112 196 K CA 0.076 56.449 56.287 0.145 0.000 1.036 196 K CB 1.339 34.040 32.500 0.335 0.000 0.935 196 K HN -0.068 nan 8.250 nan 0.000 0.564 197 S N 1.973 117.645 115.700 -0.046 0.000 2.608 197 S HA 0.111 4.582 4.470 0.001 0.000 0.261 197 S C 0.547 175.055 174.600 -0.153 0.000 1.314 197 S CA -0.432 57.639 58.200 -0.216 0.000 0.992 197 S CB 0.692 63.989 63.200 0.160 0.000 0.935 197 S HN 0.086 nan 8.310 nan 0.000 0.564 198 Q N 1.243 120.960 119.800 -0.138 0.000 2.428 198 Q HA 0.057 4.398 4.340 0.001 0.000 0.276 198 Q C -1.502 174.481 176.000 -0.029 0.000 1.059 198 Q CA -1.236 54.524 55.803 -0.071 0.000 0.923 198 Q CB -0.198 28.512 28.738 -0.047 0.000 1.283 198 Q HN 0.330 nan 8.270 nan 0.000 0.447 199 P HA -0.203 nan 4.420 nan 0.000 0.215 199 P C 0.765 178.061 177.300 -0.007 0.000 1.157 199 P CA 1.637 64.732 63.100 -0.008 0.000 0.868 199 P CB 0.041 31.737 31.700 -0.007 0.000 0.788 200 D N -0.044 120.348 120.400 -0.014 0.000 2.133 200 D HA -0.181 4.460 4.640 0.001 0.000 0.195 200 D C 1.787 178.070 176.300 -0.028 0.000 0.997 200 D CA 1.344 55.333 54.000 -0.019 0.000 0.840 200 D CB -1.079 39.708 40.800 -0.023 0.000 0.947 200 D HN 0.125 nan 8.370 nan 0.000 0.452 201 I N 0.697 121.247 120.570 -0.034 0.000 2.315 201 I HA -0.174 3.997 4.170 0.001 0.000 0.248 201 I C 2.583 178.684 176.117 -0.026 0.000 1.117 201 I CA 0.801 62.062 61.300 -0.066 0.000 1.404 201 I CB -1.133 36.830 38.000 -0.062 0.000 1.071 201 I HN 0.106 nan 8.210 nan 0.000 0.419 202 Q N 0.516 120.323 119.800 0.011 0.000 2.061 202 Q HA -0.278 4.063 4.340 0.001 0.000 0.204 202 Q C 2.274 178.289 176.000 0.025 0.000 0.984 202 Q CA 1.882 57.707 55.803 0.037 0.000 0.846 202 Q CB -0.225 28.537 28.738 0.039 0.000 0.902 202 Q HN 0.570 nan 8.270 nan 0.000 0.421 203 Q N 0.442 120.250 119.800 0.013 0.000 2.096 203 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 203 Q C 2.062 178.075 176.000 0.021 0.000 0.982 203 Q CA 1.094 56.905 55.803 0.013 0.000 0.850 203 Q CB -0.096 28.646 28.738 0.006 0.000 0.901 203 Q HN 0.266 nan 8.270 nan 0.000 0.422 204 L N 0.861 122.094 121.223 0.017 0.000 1.990 204 L HA -0.193 4.148 4.340 0.001 0.000 0.213 204 L C 2.207 179.128 176.870 0.086 0.000 1.072 204 L CA 1.765 56.637 54.840 0.054 0.000 0.755 204 L CB -0.529 41.531 42.059 0.003 0.000 0.889 204 L HN 0.382 nan 8.230 nan 0.000 0.432 205 I N -1.383 119.207 120.570 0.034 0.000 2.394 205 I HA -0.268 3.902 4.170 0.001 0.000 0.251 205 I C 2.476 178.588 176.117 -0.007 0.000 1.136 205 I CA 0.863 62.170 61.300 0.011 0.000 1.425 205 I CB -0.326 37.701 38.000 0.045 0.000 1.079 205 I HN 0.237 nan 8.210 nan 0.000 0.425 206 R N 0.406 120.912 120.500 0.010 0.000 2.115 206 R HA -0.097 4.244 4.340 0.001 0.000 0.226 206 R C 2.437 178.730 176.300 -0.011 0.000 1.100 206 R CA 1.894 57.995 56.100 0.002 0.000 0.980 206 R CB -0.477 29.831 30.300 0.012 0.000 0.875 206 R HN 0.484 nan 8.270 nan 0.000 0.445 207 T N -1.013 113.541 114.554 0.000 0.000 2.951 207 T HA 0.120 4.471 4.350 0.001 0.000 0.268 207 T C 1.114 175.794 174.700 -0.033 0.000 1.073 207 T CA 0.413 62.515 62.100 0.004 0.000 1.134 207 T CB -0.138 68.752 68.868 0.037 0.000 0.884 207 T HN 0.190 nan 8.240 nan 0.000 0.479 208 A N 3.282 126.038 122.820 -0.108 0.000 2.555 208 A HA 0.410 4.731 4.320 0.001 0.000 0.233 208 A C -1.920 175.516 177.584 -0.247 0.000 1.060 208 A CA -1.011 50.814 52.037 -0.354 0.000 0.759 208 A CB -0.629 17.951 19.000 -0.700 0.000 0.995 208 A HN 0.341 nan 8.150 nan 0.000 0.506 209 P HA 0.058 nan 4.420 nan 0.000 0.265 209 P C 0.857 178.079 177.300 -0.130 0.000 1.193 209 P CA 0.550 63.567 63.100 -0.138 0.000 0.765 209 P CB 0.612 32.248 31.700 -0.107 0.000 0.823 210 S N 0.254 115.906 115.700 -0.079 0.000 2.584 210 S HA -0.116 4.355 4.470 0.001 0.000 0.240 210 S C 1.220 175.787 174.600 -0.054 0.000 0.975 210 S CA 1.195 59.359 58.200 -0.061 0.000 0.949 210 S CB -1.278 61.898 63.200 -0.040 0.000 0.761 210 S HN 0.587 nan 8.310 nan 0.000 0.536 211 T N -0.250 114.268 114.554 -0.058 0.000 3.144 211 T HA 0.377 4.727 4.350 0.001 0.000 0.249 211 T C 0.342 175.017 174.700 -0.042 0.000 1.089 211 T CA -0.417 61.658 62.100 -0.041 0.000 0.989 211 T CB -0.524 68.326 68.868 -0.029 0.000 0.992 211 T HN 0.377 nan 8.240 nan 0.000 0.540 212 L N 1.451 122.634 121.223 -0.066 0.000 2.257 212 L HA 0.408 4.748 4.340 0.001 0.000 0.290 212 L C 0.941 177.795 176.870 -0.026 0.000 1.044 212 L CA -0.465 54.343 54.840 -0.052 0.000 0.810 212 L CB 1.245 43.242 42.059 -0.104 0.000 1.193 212 L HN 0.110 nan 8.230 nan 0.000 0.425 213 T N -0.701 113.849 114.554 -0.007 0.000 2.955 213 T HA 0.055 4.405 4.350 0.001 0.000 0.251 213 T C 0.691 175.394 174.700 0.005 0.000 1.002 213 T CA 0.261 62.358 62.100 -0.005 0.000 0.970 213 T CB 0.485 69.347 68.868 -0.009 0.000 1.091 213 T HN 0.736 nan 8.240 nan 0.000 0.495 214 T N -0.293 114.275 114.554 0.023 0.000 2.918 214 T HA 0.454 4.804 4.350 0.001 0.000 0.286 214 T C -2.313 172.434 174.700 0.079 0.000 1.026 214 T CA -1.964 60.155 62.100 0.031 0.000 1.031 214 T CB 1.969 70.855 68.868 0.030 0.000 1.046 214 T HN -0.294 nan 8.240 nan 0.000 0.479 215 P HA -0.020 nan 4.420 nan 0.000 0.216 215 P C 1.762 179.215 177.300 0.255 0.000 1.150 215 P CA 1.334 64.554 63.100 0.200 0.000 0.843 215 P CB -0.318 31.427 31.700 0.074 0.000 0.787 216 G N -0.275 108.612 108.800 0.145 0.000 2.408 216 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 216 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 216 G C 1.424 176.397 174.900 0.122 0.000 1.150 216 G CA 0.499 45.674 45.100 0.125 0.000 0.776 216 G HN 0.288 nan 8.290 nan 0.000 0.542 217 E N -0.024 120.241 120.200 0.108 0.000 2.107 217 E HA -0.025 4.325 4.350 0.001 0.000 0.191 217 E C 2.492 179.167 176.600 0.125 0.000 0.982 217 E CA 0.356 56.814 56.400 0.097 0.000 0.809 217 E CB -0.005 29.730 29.700 0.059 0.000 0.756 217 E HN 0.313 nan 8.360 nan 0.000 0.459 218 I N 1.047 121.708 120.570 0.151 0.000 2.179 218 I HA -0.244 3.927 4.170 0.001 0.000 0.242 218 I C 2.382 178.575 176.117 0.125 0.000 1.088 218 I CA 1.320 62.715 61.300 0.157 0.000 1.357 218 I CB -0.898 37.271 38.000 0.283 0.000 1.051 218 I HN 0.161 nan 8.210 nan 0.000 0.409 219 I N 0.901 121.578 120.570 0.178 0.000 2.127 219 I HA -0.337 3.834 4.170 0.001 0.000 0.241 219 I C 2.716 178.895 176.117 0.105 0.000 1.075 219 I CA 1.556 62.969 61.300 0.189 0.000 1.334 219 I CB -0.470 37.657 38.000 0.212 0.000 1.040 219 I HN 0.227 nan 8.210 nan 0.000 0.405 220 K N 0.411 120.873 120.400 0.105 0.000 2.057 220 K HA -0.272 4.049 4.320 0.001 0.000 0.207 220 K C 2.412 179.046 176.600 0.055 0.000 1.049 220 K CA 1.712 58.042 56.287 0.072 0.000 0.931 220 K CB -0.349 32.198 32.500 0.078 0.000 0.714 220 K HN 0.205 nan 8.250 nan 0.000 0.440 221 Y N 1.072 121.350 120.300 -0.037 0.000 2.165 221 Y HA -0.267 4.284 4.550 0.001 0.000 0.286 221 Y C 1.910 177.737 175.900 -0.121 0.000 1.155 221 Y CA 1.661 59.722 58.100 -0.065 0.000 1.164 221 Y CB -0.182 38.243 38.460 -0.059 0.000 0.978 221 Y HN -0.132 nan 8.280 nan 0.000 0.513 222 V N -0.596 119.251 119.914 -0.113 0.000 2.307 222 V HA -0.277 3.843 4.120 0.001 0.000 0.245 222 V C 2.236 178.182 176.094 -0.247 0.000 1.045 222 V CA 1.493 63.604 62.300 -0.314 0.000 1.024 222 V CB -0.747 30.627 31.823 -0.748 0.000 0.651 222 V HN 0.309 nan 8.190 nan 0.000 0.449 223 L N 0.086 121.227 121.223 -0.137 0.000 2.083 223 L HA -0.143 4.198 4.340 0.001 0.000 0.209 223 L C 2.095 178.906 176.870 -0.099 0.000 1.083 223 L CA 1.801 56.598 54.840 -0.070 0.000 0.752 223 L CB -1.130 40.929 42.059 -0.000 0.000 0.899 223 L HN 0.353 nan 8.230 nan 0.000 0.433 224 D N -1.055 119.262 120.400 -0.138 0.000 2.162 224 D HA -0.060 4.581 4.640 0.001 0.000 0.203 224 D C 2.165 178.349 176.300 -0.195 0.000 0.967 224 D CA 0.774 54.687 54.000 -0.145 0.000 0.840 224 D CB 0.098 40.813 40.800 -0.141 0.000 0.972 224 D HN 0.189 nan 8.370 nan 0.000 0.482 225 R N 0.716 121.035 120.500 -0.302 0.000 2.308 225 R HA 0.105 4.446 4.340 0.001 0.000 0.202 225 R C 1.182 177.353 176.300 -0.216 0.000 0.898 225 R CA -0.021 55.888 56.100 -0.318 0.000 1.046 225 R CB 0.127 30.086 30.300 -0.569 0.000 1.026 225 R HN 0.481 nan 8.270 nan 0.000 0.512 226 Q N 0.000 119.688 119.800 -0.187 0.000 0.000 226 Q HA 0.000 4.341 4.340 0.001 0.000 0.000 226 Q CA 0.000 55.722 55.803 -0.135 0.000 0.000 226 Q CB 0.000 28.660 28.738 -0.130 0.000 0.000 226 Q HN 0.000 nan 8.270 nan 0.000 0.000