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 3bpj_1_D DATA FIRST_RESID 144 DATA SEQUENCE GIDAMNPSSR DDFTEFGKLL KDKITQYEKS LYYASFLEVL VRDVCISLEI DATA SEQUENCE DDLKKITNSL TVLCSEKQK 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 144 G HA2 0.000 nan 3.960 nan 0.000 0.000 144 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 144 G C 0.000 174.948 174.900 0.080 0.000 0.000 144 G CA 0.000 45.130 45.100 0.051 0.000 0.000 145 I N 1.920 122.557 120.570 0.111 0.000 2.179 145 I HA -0.090 4.080 4.170 -0.000 0.000 0.242 145 I C 2.305 178.521 176.117 0.164 0.000 1.088 145 I CA 1.739 63.152 61.300 0.188 0.000 1.357 145 I CB -0.177 37.921 38.000 0.163 0.000 1.051 145 I HN 0.200 nan 8.210 nan 0.000 0.409 146 D N 1.039 121.501 120.400 0.104 0.000 2.116 146 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 146 D C 2.141 178.465 176.300 0.040 0.000 0.998 146 D CA 1.855 55.899 54.000 0.073 0.000 0.836 146 D CB -0.177 40.654 40.800 0.052 0.000 0.951 146 D HN 0.413 nan 8.370 nan 0.000 0.449 147 A N 0.057 122.893 122.820 0.026 0.000 2.123 147 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 147 A C 1.305 178.863 177.584 -0.043 0.000 1.152 147 A CA -0.078 51.955 52.037 -0.006 0.000 0.728 147 A CB -0.262 18.737 19.000 -0.002 0.000 0.814 147 A HN 0.171 nan 8.150 nan 0.000 0.464 148 M N 0.850 120.420 119.600 -0.051 0.000 2.239 148 M HA 0.093 4.573 4.480 -0.000 0.000 0.348 148 M C -0.301 175.832 176.300 -0.279 0.000 1.239 148 M CA 0.214 55.426 55.300 -0.147 0.000 1.114 148 M CB 0.254 32.782 32.600 -0.121 0.000 1.641 148 M HN 0.241 nan 8.290 nan 0.000 0.453 149 N N 5.832 124.359 118.700 -0.288 0.000 2.791 149 N HA 0.412 5.152 4.740 -0.000 0.000 0.265 149 N C -2.625 172.656 175.510 -0.381 0.000 1.580 149 N CA -1.437 51.432 53.050 -0.302 0.000 0.809 149 N CB 0.751 39.135 38.487 -0.172 0.000 1.178 149 N HN 0.323 nan 8.380 nan 0.000 0.499 150 P HA 0.296 nan 4.420 nan 0.000 0.271 150 P C 0.112 177.058 177.300 -0.589 0.000 1.216 150 P CA 0.001 62.623 63.100 -0.796 0.000 0.776 150 P CB 1.790 32.577 31.700 -1.521 0.000 0.881 151 S N 1.326 116.849 115.700 -0.296 0.000 3.313 151 S HA 0.173 4.643 4.470 -0.000 0.000 0.247 151 S C 0.903 175.599 174.600 0.161 0.000 1.058 151 S CA 0.381 58.581 58.200 0.000 0.000 0.794 151 S CB -0.474 62.714 63.200 -0.020 0.000 0.842 151 S HN 0.636 nan 8.310 nan 0.000 0.526 152 S N 0.667 116.418 115.700 0.086 0.000 2.632 152 S HA 0.505 4.975 4.470 -0.000 0.000 0.267 152 S C 0.837 175.586 174.600 0.248 0.000 1.276 152 S CA -0.124 58.155 58.200 0.133 0.000 0.998 152 S CB 1.589 64.826 63.200 0.063 0.000 0.953 152 S HN 0.424 nan 8.310 nan 0.000 0.547 153 R N 0.766 121.381 120.500 0.192 0.000 2.096 153 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 153 R C 1.246 177.663 176.300 0.196 0.000 1.127 153 R CA 2.123 58.345 56.100 0.204 0.000 0.968 153 R CB -1.086 29.276 30.300 0.104 0.000 0.861 153 R HN 0.795 nan 8.270 nan 0.000 0.440 154 D N 0.227 120.701 120.400 0.124 0.000 2.178 154 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 154 D C 1.152 177.503 176.300 0.083 0.000 0.974 154 D CA 1.088 55.143 54.000 0.092 0.000 0.841 154 D CB -0.262 40.572 40.800 0.056 0.000 0.953 154 D HN 0.252 nan 8.370 nan 0.000 0.478 155 D N -0.120 120.311 120.400 0.052 0.000 2.123 155 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 155 D C 1.875 178.137 176.300 -0.063 0.000 0.992 155 D CA 0.648 54.612 54.000 -0.059 0.000 0.833 155 D CB -0.351 40.335 40.800 -0.190 0.000 0.954 155 D HN 0.229 nan 8.370 nan 0.000 0.455 156 F N 0.953 120.958 119.950 0.091 0.000 2.206 156 F HA -0.114 4.413 4.527 -0.001 0.000 0.298 156 F C 2.652 178.547 175.800 0.158 0.000 1.090 156 F CA 1.326 59.428 58.000 0.171 0.000 1.323 156 F CB -0.930 38.150 39.000 0.134 0.000 1.028 156 F HN -0.027 nan 8.300 nan 0.000 0.492 157 T N -1.754 112.958 114.554 0.262 0.000 2.699 157 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 157 T C 1.788 176.569 174.700 0.134 0.000 1.036 157 T CA 1.691 63.888 62.100 0.162 0.000 1.147 157 T CB -0.528 68.407 68.868 0.111 0.000 0.862 157 T HN 0.193 nan 8.240 nan 0.000 0.446 158 E N 0.696 120.971 120.200 0.124 0.000 2.072 158 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 158 E C 1.758 178.450 176.600 0.153 0.000 0.985 158 E CA 0.752 57.214 56.400 0.103 0.000 0.801 158 E CB -0.793 28.947 29.700 0.066 0.000 0.750 158 E HN 0.472 nan 8.360 nan 0.000 0.452 159 F N 0.721 120.665 119.950 -0.011 0.000 2.095 159 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 159 F C 2.065 177.895 175.800 0.051 0.000 1.104 159 F CA 2.006 60.002 58.000 -0.007 0.000 1.232 159 F CB -0.917 38.042 39.000 -0.068 0.000 0.987 159 F HN 0.133 nan 8.300 nan 0.000 0.475 160 G N -0.356 108.477 108.800 0.056 0.000 2.422 160 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 160 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 160 G C 1.678 176.562 174.900 -0.027 0.000 1.146 160 G CA 1.083 46.157 45.100 -0.043 0.000 0.769 160 G HN 0.343 nan 8.290 nan 0.000 0.547 161 K N 0.682 121.097 120.400 0.024 0.000 2.026 161 K HA 0.071 4.391 4.320 -0.000 0.000 0.208 161 K C 2.439 179.047 176.600 0.012 0.000 1.048 161 K CA 1.024 57.325 56.287 0.023 0.000 0.929 161 K CB -0.724 31.798 32.500 0.038 0.000 0.713 161 K HN 0.343 nan 8.250 nan 0.000 0.439 162 L N 0.286 121.521 121.223 0.021 0.000 2.046 162 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 162 L C 2.449 179.313 176.870 -0.009 0.000 1.077 162 L CA 1.225 56.079 54.840 0.024 0.000 0.747 162 L CB -0.502 41.597 42.059 0.067 0.000 0.896 162 L HN 0.155 nan 8.230 nan 0.000 0.432 163 L N -0.069 121.101 121.223 -0.089 0.000 2.046 163 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 163 L C 2.757 179.622 176.870 -0.007 0.000 1.077 163 L CA 1.413 56.194 54.840 -0.099 0.000 0.747 163 L CB -0.543 41.360 42.059 -0.260 0.000 0.896 163 L HN 0.271 nan 8.230 nan 0.000 0.432 164 K N 0.273 120.669 120.400 -0.007 0.000 2.009 164 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 164 K C 1.687 178.312 176.600 0.041 0.000 1.049 164 K CA 2.172 58.478 56.287 0.032 0.000 0.929 164 K CB -0.140 32.372 32.500 0.021 0.000 0.714 164 K HN 0.186 nan 8.250 nan 0.000 0.440 165 D N 0.515 120.927 120.400 0.020 0.000 2.149 165 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 165 D C 1.861 178.163 176.300 0.003 0.000 0.990 165 D CA 1.227 55.230 54.000 0.005 0.000 0.839 165 D CB -0.051 40.751 40.800 0.004 0.000 0.948 165 D HN 0.202 nan 8.370 nan 0.000 0.460 166 K N 0.586 121.012 120.400 0.043 0.000 2.031 166 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 166 K C 2.035 178.728 176.600 0.155 0.000 1.049 166 K CA 0.729 57.069 56.287 0.087 0.000 0.939 166 K CB -0.423 32.154 32.500 0.128 0.000 0.717 166 K HN 0.087 nan 8.250 nan 0.000 0.438 167 I N 0.876 121.574 120.570 0.213 0.000 2.252 167 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 167 I C 1.891 178.235 176.117 0.379 0.000 1.102 167 I CA 1.727 63.263 61.300 0.394 0.000 1.385 167 I CB -0.500 37.722 38.000 0.370 0.000 1.064 167 I HN 0.372 nan 8.210 nan 0.000 0.414 168 T N -2.106 112.552 114.554 0.173 0.000 3.113 168 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 168 T C 1.568 176.155 174.700 -0.189 0.000 1.143 168 T CA 0.546 62.664 62.100 0.030 0.000 1.090 168 T CB -0.276 68.603 68.868 0.018 0.000 0.922 168 T HN 0.383 nan 8.240 nan 0.000 0.521 169 Q N 0.007 119.614 119.800 -0.322 0.000 2.297 169 Q HA -0.097 4.243 4.340 -0.000 0.000 0.208 169 Q C 0.498 176.054 176.000 -0.739 0.000 0.981 169 Q CA 1.355 56.783 55.803 -0.625 0.000 0.876 169 Q CB -0.305 27.865 28.738 -0.946 0.000 0.921 169 Q HN 0.780 nan 8.270 nan 0.000 0.446 170 Y N -0.079 120.155 120.300 -0.109 0.000 2.607 170 Y HA 0.100 4.650 4.550 -0.000 0.000 0.266 170 Y C 1.387 177.041 175.900 -0.409 0.000 1.178 170 Y CA -0.286 57.733 58.100 -0.135 0.000 1.226 170 Y CB -0.084 38.364 38.460 -0.020 0.000 1.144 170 Y HN 0.181 nan 8.280 nan 0.000 0.528 171 E N -0.437 119.363 120.200 -0.666 0.000 2.265 171 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 171 E C 1.247 177.567 176.600 -0.467 0.000 0.996 171 E CA 1.131 56.858 56.400 -1.123 0.000 0.832 171 E CB -0.245 28.980 29.700 -0.791 0.000 0.756 171 E HN 0.158 nan 8.360 nan 0.000 0.491 172 K N 0.815 121.073 120.400 -0.237 0.000 2.426 172 K HA 0.115 4.435 4.320 -0.000 0.000 0.193 172 K C 0.854 177.417 176.600 -0.061 0.000 1.028 172 K CA 0.423 56.642 56.287 -0.114 0.000 1.047 172 K CB 0.402 32.847 32.500 -0.092 0.000 0.821 172 K HN 0.238 nan 8.250 nan 0.000 0.513 173 S N 0.854 116.543 115.700 -0.019 0.000 2.560 173 S HA 0.125 4.595 4.470 -0.000 0.000 0.284 173 S C 1.290 175.852 174.600 -0.062 0.000 1.327 173 S CA -0.414 57.786 58.200 -0.001 0.000 1.055 173 S CB 0.101 63.370 63.200 0.115 0.000 0.868 173 S HN 0.341 nan 8.310 nan 0.000 0.506 174 L N 3.970 125.023 121.223 -0.284 0.000 2.187 174 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 174 L C 1.136 177.808 176.870 -0.329 0.000 1.100 174 L CA 1.508 56.105 54.840 -0.404 0.000 0.765 174 L CB -0.575 41.078 42.059 -0.678 0.000 0.904 174 L HN 0.804 nan 8.230 nan 0.000 0.437 175 Y N -3.091 117.266 120.300 0.094 0.000 2.466 175 Y HA -0.076 4.474 4.550 0.000 0.000 0.272 175 Y C 2.100 178.108 175.900 0.181 0.000 1.169 175 Y CA -0.484 57.677 58.100 0.101 0.000 1.285 175 Y CB -0.773 37.714 38.460 0.044 0.000 1.078 175 Y HN 0.044 nan 8.280 nan 0.000 0.523 176 Y N 1.070 121.474 120.300 0.174 0.000 2.145 176 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 176 Y C 2.432 178.507 175.900 0.292 0.000 1.145 176 Y CA 1.378 59.628 58.100 0.250 0.000 1.148 176 Y CB -0.517 38.044 38.460 0.169 0.000 0.981 176 Y HN 0.082 nan 8.280 nan 0.000 0.507 177 A N -0.998 121.968 122.820 0.244 0.000 1.883 177 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 177 A C 2.526 180.143 177.584 0.055 0.000 1.186 177 A CA 2.262 54.365 52.037 0.111 0.000 0.624 177 A CB -1.497 17.573 19.000 0.118 0.000 0.822 177 A HN 0.506 nan 8.150 nan 0.000 0.444 178 S N -1.514 114.256 115.700 0.118 0.000 2.368 178 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 178 S C 1.805 176.454 174.600 0.083 0.000 1.029 178 S CA 1.457 59.712 58.200 0.093 0.000 0.988 178 S CB -0.595 62.683 63.200 0.129 0.000 0.838 178 S HN 0.653 nan 8.310 nan 0.000 0.462 179 F N 2.172 122.106 119.950 -0.027 0.000 2.091 179 F HA -0.088 4.440 4.527 0.001 0.000 0.299 179 F C 1.777 177.496 175.800 -0.136 0.000 1.103 179 F CA 1.722 59.679 58.000 -0.072 0.000 1.228 179 F CB -0.453 38.515 39.000 -0.053 0.000 0.984 179 F HN 0.212 nan 8.300 nan 0.000 0.477 180 L N 0.321 121.276 121.223 -0.447 0.000 2.109 180 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 180 L C 3.011 179.690 176.870 -0.319 0.000 1.086 180 L CA 1.464 55.974 54.840 -0.550 0.000 0.760 180 L CB -1.546 40.248 42.059 -0.441 0.000 0.910 180 L HN 0.409 nan 8.230 nan 0.000 0.437 181 E N 0.207 120.297 120.200 -0.184 0.000 2.070 181 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 181 E C 2.139 178.664 176.600 -0.125 0.000 1.004 181 E CA 2.118 58.450 56.400 -0.113 0.000 0.805 181 E CB -1.129 28.539 29.700 -0.053 0.000 0.744 181 E HN 0.298 nan 8.360 nan 0.000 0.451 182 V N 0.170 120.000 119.914 -0.140 0.000 2.307 182 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 182 V C 2.639 178.627 176.094 -0.175 0.000 1.045 182 V CA 1.712 63.935 62.300 -0.127 0.000 1.024 182 V CB -0.500 31.271 31.823 -0.086 0.000 0.651 182 V HN 0.543 nan 8.190 nan 0.000 0.449 183 L N 0.086 121.126 121.223 -0.305 0.000 2.012 183 L HA -0.122 4.217 4.340 -0.000 0.000 0.210 183 L C 2.375 179.116 176.870 -0.214 0.000 1.073 183 L CA 1.911 56.559 54.840 -0.320 0.000 0.748 183 L CB -0.592 41.112 42.059 -0.591 0.000 0.891 183 L HN 0.120 nan 8.230 nan 0.000 0.431 184 V N -0.055 119.732 119.914 -0.211 0.000 2.343 184 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 184 V C 2.795 178.832 176.094 -0.096 0.000 1.051 184 V CA 2.140 64.357 62.300 -0.138 0.000 1.036 184 V CB -0.732 31.017 31.823 -0.123 0.000 0.654 184 V HN 0.517 nan 8.190 nan 0.000 0.451 185 R N -0.157 120.288 120.500 -0.092 0.000 2.081 185 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 185 R C 2.093 178.359 176.300 -0.057 0.000 1.131 185 R CA 1.985 58.046 56.100 -0.064 0.000 0.960 185 R CB -0.339 29.926 30.300 -0.057 0.000 0.856 185 R HN 0.494 nan 8.270 nan 0.000 0.436 186 D N -0.177 120.182 120.400 -0.068 0.000 2.104 186 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 186 D C 1.835 178.111 176.300 -0.040 0.000 0.994 186 D CA 1.810 55.779 54.000 -0.052 0.000 0.830 186 D CB -0.098 40.666 40.800 -0.061 0.000 0.959 186 D HN 0.298 nan 8.370 nan 0.000 0.452 187 V N -1.652 118.232 119.914 -0.049 0.000 2.951 187 V HA -0.041 4.079 4.120 -0.000 0.000 0.255 187 V C 2.038 178.117 176.094 -0.024 0.000 1.088 187 V CA 0.752 63.034 62.300 -0.030 0.000 1.109 187 V CB -0.646 31.157 31.823 -0.033 0.000 0.724 187 V HN 0.132 nan 8.190 nan 0.000 0.471 188 C N 1.263 120.543 119.300 -0.033 0.000 2.696 188 C HA 0.351 4.811 4.460 -0.000 0.000 0.264 188 C C 2.414 177.390 174.990 -0.023 0.000 1.288 188 C CA 0.109 59.110 59.018 -0.028 0.000 1.717 188 C CB -1.225 26.495 27.740 -0.033 0.000 1.893 188 C HN 0.707 nan 8.230 nan 0.000 0.577 189 I N 1.532 122.089 120.570 -0.022 0.000 2.614 189 I HA -0.085 4.085 4.170 -0.000 0.000 0.258 189 I C 2.312 178.421 176.117 -0.014 0.000 1.189 189 I CA 1.782 63.072 61.300 -0.018 0.000 1.462 189 I CB -0.878 37.112 38.000 -0.017 0.000 1.092 189 I HN 0.358 nan 8.210 nan 0.000 0.442 190 S N 1.540 117.233 115.700 -0.012 0.000 2.489 190 S HA 0.156 4.626 4.470 -0.000 0.000 0.228 190 S C 0.942 175.535 174.600 -0.012 0.000 0.995 190 S CA -0.229 57.966 58.200 -0.009 0.000 0.934 190 S CB -0.737 62.460 63.200 -0.005 0.000 0.771 190 S HN 0.396 nan 8.310 nan 0.000 0.522 191 L N 2.747 123.961 121.223 -0.015 0.000 2.453 191 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 191 L C 0.693 177.553 176.870 -0.016 0.000 1.182 191 L CA -0.548 54.281 54.840 -0.018 0.000 0.858 191 L CB 0.397 42.444 42.059 -0.021 0.000 1.120 191 L HN 0.181 nan 8.230 nan 0.000 0.474 192 E N 0.990 121.180 120.200 -0.016 0.000 2.369 192 E HA 0.154 4.504 4.350 -0.000 0.000 0.255 192 E C 1.286 177.878 176.600 -0.014 0.000 1.172 192 E CA 0.313 56.704 56.400 -0.014 0.000 0.932 192 E CB 1.171 30.863 29.700 -0.013 0.000 1.040 192 E HN 0.513 nan 8.360 nan 0.000 0.454 193 I N 0.104 120.666 120.570 -0.012 0.000 2.226 193 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 193 I C 2.321 178.430 176.117 -0.013 0.000 1.100 193 I CA 3.040 64.333 61.300 -0.012 0.000 1.374 193 I CB -2.252 35.742 38.000 -0.010 0.000 1.057 193 I HN 0.829 nan 8.210 nan 0.000 0.413 194 D N 0.393 120.785 120.400 -0.013 0.000 2.106 194 D HA -0.314 4.326 4.640 -0.000 0.000 0.191 194 D C 1.869 178.160 176.300 -0.016 0.000 0.997 194 D CA 1.554 55.546 54.000 -0.013 0.000 0.834 194 D CB -0.869 39.924 40.800 -0.013 0.000 0.956 194 D HN 0.678 nan 8.370 nan 0.000 0.448 195 D N -0.607 119.782 120.400 -0.018 0.000 2.144 195 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 195 D C 2.125 178.413 176.300 -0.021 0.000 0.978 195 D CA 0.542 54.528 54.000 -0.022 0.000 0.833 195 D CB -0.316 40.468 40.800 -0.027 0.000 0.961 195 D HN 0.358 nan 8.370 nan 0.000 0.470 196 L N 1.199 122.411 121.223 -0.019 0.000 2.056 196 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 196 L C 2.378 179.238 176.870 -0.017 0.000 1.078 196 L CA 2.163 56.992 54.840 -0.018 0.000 0.749 196 L CB -0.716 41.333 42.059 -0.017 0.000 0.901 196 L HN -0.039 nan 8.230 nan 0.000 0.433 197 K N -0.228 120.163 120.400 -0.014 0.000 2.155 197 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 197 K C 2.257 178.850 176.600 -0.012 0.000 1.052 197 K CA 1.563 57.843 56.287 -0.012 0.000 0.948 197 K CB -0.720 31.774 32.500 -0.011 0.000 0.728 197 K HN 0.481 nan 8.250 nan 0.000 0.448 198 K N 0.056 120.447 120.400 -0.014 0.000 2.001 198 K HA -0.088 4.231 4.320 -0.000 0.000 0.214 198 K C 2.100 178.692 176.600 -0.014 0.000 1.050 198 K CA 1.959 58.238 56.287 -0.013 0.000 0.934 198 K CB -0.357 32.133 32.500 -0.016 0.000 0.718 198 K HN 0.396 nan 8.250 nan 0.000 0.443 199 I N 0.309 120.870 120.570 -0.017 0.000 2.252 199 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 199 I C 2.206 178.314 176.117 -0.015 0.000 1.102 199 I CA 1.269 62.558 61.300 -0.017 0.000 1.385 199 I CB -0.360 37.627 38.000 -0.022 0.000 1.064 199 I HN 0.256 nan 8.210 nan 0.000 0.414 200 T N 0.794 115.339 114.554 -0.015 0.000 2.652 200 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 200 T C 2.116 176.810 174.700 -0.010 0.000 1.039 200 T CA 2.015 64.106 62.100 -0.014 0.000 1.153 200 T CB -1.115 67.745 68.868 -0.013 0.000 0.863 200 T HN 0.632 nan 8.240 nan 0.000 0.428 201 N N 1.516 120.210 118.700 -0.009 0.000 2.120 201 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 201 N C 2.229 177.736 175.510 -0.006 0.000 1.024 201 N CA 2.132 55.178 53.050 -0.007 0.000 0.852 201 N CB -1.000 37.483 38.487 -0.007 0.000 1.003 201 N HN 0.648 nan 8.380 nan 0.000 0.424 202 S N -0.169 115.527 115.700 -0.006 0.000 2.368 202 S HA -0.029 4.441 4.470 -0.000 0.000 0.225 202 S C 2.553 177.151 174.600 -0.003 0.000 1.030 202 S CA 2.263 60.460 58.200 -0.005 0.000 0.999 202 S CB -1.150 62.047 63.200 -0.006 0.000 0.844 202 S HN 1.116 nan 8.310 nan 0.000 0.459 203 L N 2.448 123.668 121.223 -0.006 0.000 2.056 203 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 203 L C 3.214 180.083 176.870 -0.002 0.000 1.078 203 L CA 2.491 57.328 54.840 -0.005 0.000 0.749 203 L CB -2.730 39.323 42.059 -0.009 0.000 0.901 203 L HN 0.843 nan 8.230 nan 0.000 0.433 204 T N -3.283 111.269 114.554 -0.003 0.000 2.881 204 T HA -0.011 4.339 4.350 -0.000 0.000 0.270 204 T C 2.039 176.739 174.700 -0.000 0.000 1.068 204 T CA 2.075 64.174 62.100 -0.002 0.000 1.131 204 T CB -0.966 67.900 68.868 -0.003 0.000 0.871 204 T HN 1.081 nan 8.240 nan 0.000 0.479 205 V N 1.632 121.545 119.914 -0.000 0.000 2.591 205 V HA 0.385 4.505 4.120 -0.000 0.000 0.249 205 V C 3.361 179.457 176.094 0.003 0.000 1.053 205 V CA 2.008 64.309 62.300 0.001 0.000 1.068 205 V CB -1.307 30.517 31.823 0.001 0.000 0.689 205 V HN 0.613 nan 8.190 nan 0.000 0.462 206 L N -1.268 119.957 121.223 0.004 0.000 2.017 206 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 206 L C 2.752 179.626 176.870 0.008 0.000 1.073 206 L CA 2.907 57.751 54.840 0.007 0.000 0.745 206 L CB -2.064 40.000 42.059 0.008 0.000 0.894 206 L HN 0.617 nan 8.230 nan 0.000 0.432 207 C N -0.041 119.263 119.300 0.006 0.000 2.413 207 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 207 C C 3.630 178.624 174.990 0.006 0.000 1.228 207 C CA 1.629 60.651 59.018 0.006 0.000 1.731 207 C CB -1.111 26.631 27.740 0.004 0.000 2.042 207 C HN 0.856 nan 8.230 nan 0.000 0.468 208 S N 0.652 116.354 115.700 0.004 0.000 2.359 208 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 208 S C 2.019 176.621 174.600 0.004 0.000 1.039 208 S CA 2.775 60.977 58.200 0.003 0.000 1.042 208 S CB -0.784 62.417 63.200 0.002 0.000 0.915 208 S HN 0.710 nan 8.310 nan 0.000 0.439 209 E N 0.504 120.706 120.200 0.005 0.000 2.051 209 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 209 E C 2.349 178.953 176.600 0.006 0.000 0.991 209 E CA 2.462 58.865 56.400 0.005 0.000 0.799 209 E CB -1.641 28.062 29.700 0.005 0.000 0.748 209 E HN 0.912 nan 8.360 nan 0.000 0.449 210 K N -0.291 120.114 120.400 0.007 0.000 2.063 210 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 210 K C 2.672 179.276 176.600 0.007 0.000 1.048 210 K CA 2.555 58.847 56.287 0.009 0.000 0.928 210 K CB -1.642 30.864 32.500 0.012 0.000 0.713 210 K HN 0.789 nan 8.250 nan 0.000 0.442 211 Q N 0.154 119.958 119.800 0.006 0.000 2.170 211 Q HA 0.100 4.439 4.340 -0.000 0.000 0.203 211 Q C 1.998 178.001 176.000 0.004 0.000 0.976 211 Q CA 2.001 57.807 55.803 0.005 0.000 0.858 211 Q CB -1.260 27.480 28.738 0.005 0.000 0.907 211 Q HN 0.963 nan 8.270 nan 0.000 0.433 212 K N 0.000 120.402 120.400 0.004 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 212 K CA 0.000 56.289 56.287 0.003 0.000 0.838 212 K CB 0.000 32.502 32.500 0.003 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543