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 2zc2_1_B DATA FIRST_RESID 125 DATA SEQUENCE NALVEDFERE LGRXLSPFEL EDLQKTVSDD KTDPDLVRSA LREAVFNGKT DATA SEQUENCE NWNYIQAILR NWRHEGISTL RQVEE 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 125 N HA 0.000 nan 4.740 nan 0.000 0.000 125 N C 0.000 175.469 175.510 -0.068 0.000 0.000 125 N CA 0.000 53.019 53.050 -0.052 0.000 0.000 125 N CB 0.000 38.455 38.487 -0.054 0.000 0.000 126 A N 3.621 126.395 122.820 -0.077 0.000 1.855 126 A HA -0.005 4.309 4.320 -0.009 0.000 0.215 126 A C 2.053 179.548 177.584 -0.148 0.000 1.191 126 A CA 0.984 52.968 52.037 -0.087 0.000 0.613 126 A CB -0.639 18.318 19.000 -0.072 0.000 0.829 126 A HN 0.636 nan 8.150 nan 0.000 0.442 127 L N 0.075 121.168 121.223 -0.218 0.000 2.013 127 L HA -0.201 4.133 4.340 -0.009 0.000 0.212 127 L C 2.590 179.146 176.870 -0.524 0.000 1.073 127 L CA 1.929 56.501 54.840 -0.446 0.000 0.753 127 L CB -0.510 41.262 42.059 -0.479 0.000 0.890 127 L HN 0.291 nan 8.230 nan 0.000 0.432 128 V N -0.092 119.658 119.914 -0.273 0.000 2.250 128 V HA -0.319 3.795 4.120 -0.009 0.000 0.250 128 V C 2.562 178.639 176.094 -0.028 0.000 1.060 128 V CA 1.965 64.204 62.300 -0.102 0.000 1.030 128 V CB -0.578 31.218 31.823 -0.045 0.000 0.643 128 V HN 0.472 nan 8.190 nan 0.000 0.445 129 E N -0.303 119.870 120.200 -0.045 0.000 2.110 129 E HA -0.228 4.117 4.350 -0.009 0.000 0.193 129 E C 1.964 178.578 176.600 0.024 0.000 0.988 129 E CA 1.441 57.839 56.400 -0.003 0.000 0.804 129 E CB -0.458 29.233 29.700 -0.015 0.000 0.745 129 E HN 0.651 nan 8.360 nan 0.000 0.458 130 D N -0.298 120.090 120.400 -0.020 0.000 2.104 130 D HA -0.140 4.494 4.640 -0.009 0.000 0.194 130 D C 1.635 178.062 176.300 0.213 0.000 0.994 130 D CA 0.758 54.779 54.000 0.034 0.000 0.830 130 D CB -0.122 40.629 40.800 -0.081 0.000 0.959 130 D HN 0.053 nan 8.370 nan 0.000 0.452 131 F N 1.202 121.187 119.950 0.059 0.000 2.171 131 F HA -0.048 4.474 4.527 -0.009 0.000 0.300 131 F C 2.330 178.180 175.800 0.083 0.000 1.090 131 F CA 0.857 58.907 58.000 0.084 0.000 1.293 131 F CB -0.897 38.171 39.000 0.114 0.000 1.013 131 F HN 0.124 nan 8.300 nan 0.000 0.486 132 E N -0.460 119.888 120.200 0.246 0.000 2.152 132 E HA -0.127 4.218 4.350 -0.009 0.000 0.192 132 E C 2.319 178.994 176.600 0.125 0.000 0.983 132 E CA 0.400 56.895 56.400 0.159 0.000 0.818 132 E CB -0.099 29.664 29.700 0.105 0.000 0.758 132 E HN 0.338 nan 8.360 nan 0.000 0.467 133 R N 0.964 121.535 120.500 0.119 0.000 2.083 133 R HA -0.149 4.186 4.340 -0.009 0.000 0.237 133 R C 2.208 178.573 176.300 0.109 0.000 1.137 133 R CA 1.210 57.368 56.100 0.097 0.000 0.951 133 R CB -0.167 30.183 30.300 0.084 0.000 0.851 133 R HN 0.175 nan 8.270 nan 0.000 0.434 134 E N 0.720 121.007 120.200 0.145 0.000 2.070 134 E HA -0.209 4.135 4.350 -0.009 0.000 0.197 134 E C 2.098 178.758 176.600 0.101 0.000 1.004 134 E CA 1.221 57.696 56.400 0.125 0.000 0.805 134 E CB -0.149 29.634 29.700 0.138 0.000 0.744 134 E HN 0.385 nan 8.360 nan 0.000 0.451 135 L N -0.901 120.389 121.223 0.113 0.000 2.307 135 L HA 0.070 4.404 4.340 -0.009 0.000 0.211 135 L C 1.465 178.388 176.870 0.088 0.000 1.099 135 L CA 0.638 55.538 54.840 0.101 0.000 0.816 135 L CB -0.041 42.093 42.059 0.125 0.000 0.952 135 L HN 0.312 nan 8.230 nan 0.000 0.455 136 G N 1.188 110.038 108.800 0.084 0.000 2.131 136 G HA2 -0.243 3.711 3.960 -0.009 0.000 0.223 136 G HA3 -0.243 3.711 3.960 -0.009 0.000 0.223 136 G C 0.225 175.163 174.900 0.064 0.000 0.990 136 G CA 0.391 45.531 45.100 0.068 0.000 0.671 136 G HN 0.516 nan 8.290 nan 0.000 0.521 140 S N 2.198 117.845 115.700 -0.089 0.000 2.585 140 S HA 0.349 4.814 4.470 -0.009 0.000 0.273 140 S C -1.685 172.810 174.600 -0.175 0.000 1.339 140 S CA -0.774 57.373 58.200 -0.089 0.000 1.028 140 S CB 1.185 64.385 63.200 0.001 0.000 0.906 140 S HN 0.456 nan 8.310 nan 0.000 0.528 141 P HA -0.067 nan 4.420 nan 0.000 0.217 141 P C 0.816 177.898 177.300 -0.365 0.000 1.148 141 P CA 1.203 64.114 63.100 -0.315 0.000 0.828 141 P CB -0.062 31.400 31.700 -0.397 0.000 0.783 142 F N 0.214 120.075 119.950 -0.150 0.000 2.126 142 F HA -0.150 4.375 4.527 -0.004 0.000 0.299 142 F C 2.265 177.875 175.800 -0.315 0.000 1.096 142 F CA 1.372 59.268 58.000 -0.173 0.000 1.255 142 F CB -1.288 37.632 39.000 -0.134 0.000 0.997 142 F HN 0.025 nan 8.300 nan 0.000 0.479 143 E N 0.164 120.172 120.200 -0.320 0.000 2.072 143 E HA -0.151 4.194 4.350 -0.009 0.000 0.191 143 E C 2.311 178.492 176.600 -0.698 0.000 0.985 143 E CA 1.010 56.842 56.400 -0.947 0.000 0.801 143 E CB -0.336 28.751 29.700 -1.021 0.000 0.750 143 E HN 0.372 nan 8.360 nan 0.000 0.452 144 L N 0.790 121.792 121.223 -0.369 0.000 2.046 144 L HA -0.201 4.133 4.340 -0.009 0.000 0.208 144 L C 2.623 179.428 176.870 -0.108 0.000 1.077 144 L CA 1.236 55.962 54.840 -0.189 0.000 0.747 144 L CB -0.372 41.610 42.059 -0.128 0.000 0.896 144 L HN 0.112 nan 8.230 nan 0.000 0.432 145 E N 0.734 120.870 120.200 -0.107 0.000 2.110 145 E HA -0.283 4.061 4.350 -0.009 0.000 0.193 145 E C 1.715 178.326 176.600 0.020 0.000 0.988 145 E CA 1.789 58.169 56.400 -0.033 0.000 0.804 145 E CB -0.070 29.617 29.700 -0.021 0.000 0.745 145 E HN 0.402 nan 8.360 nan 0.000 0.458 146 D N -1.097 119.307 120.400 0.006 0.000 2.149 146 D HA -0.121 4.514 4.640 -0.009 0.000 0.201 146 D C 1.836 178.302 176.300 0.277 0.000 0.972 146 D CA 0.882 54.974 54.000 0.153 0.000 0.835 146 D CB -0.121 40.831 40.800 0.254 0.000 0.966 146 D HN 0.265 nan 8.370 nan 0.000 0.476 147 L N 0.700 122.085 121.223 0.271 0.000 2.042 147 L HA -0.189 4.146 4.340 -0.009 0.000 0.210 147 L C 2.145 179.147 176.870 0.220 0.000 1.076 147 L CA 1.795 56.860 54.840 0.375 0.000 0.749 147 L CB -0.993 41.263 42.059 0.329 0.000 0.893 147 L HN 0.023 nan 8.230 nan 0.000 0.432 148 Q N 0.017 119.895 119.800 0.130 0.000 2.096 148 Q HA -0.248 4.086 4.340 -0.009 0.000 0.204 148 Q C 2.225 178.283 176.000 0.096 0.000 0.982 148 Q CA 2.110 57.968 55.803 0.093 0.000 0.850 148 Q CB -0.151 28.618 28.738 0.052 0.000 0.901 148 Q HN 0.544 nan 8.270 nan 0.000 0.422 149 K N -1.097 119.366 120.400 0.105 0.000 2.026 149 K HA -0.099 4.216 4.320 -0.009 0.000 0.208 149 K C 2.171 178.831 176.600 0.100 0.000 1.048 149 K CA 1.680 58.024 56.287 0.095 0.000 0.929 149 K CB -0.269 32.290 32.500 0.099 0.000 0.713 149 K HN 0.224 nan 8.250 nan 0.000 0.439 150 T N 0.945 115.580 114.554 0.134 0.000 2.665 150 T HA -0.141 4.204 4.350 -0.009 0.000 0.268 150 T C 1.970 176.731 174.700 0.102 0.000 1.035 150 T CA 1.477 63.646 62.100 0.115 0.000 1.151 150 T CB -0.194 68.761 68.868 0.145 0.000 0.862 150 T HN -0.040 nan 8.240 nan 0.000 0.438 151 V N 1.008 120.995 119.914 0.122 0.000 2.323 151 V HA -0.107 4.007 4.120 -0.009 0.000 0.244 151 V C 2.598 178.737 176.094 0.074 0.000 1.041 151 V CA 1.839 64.202 62.300 0.105 0.000 1.025 151 V CB -0.531 31.365 31.823 0.122 0.000 0.656 151 V HN 0.433 nan 8.190 nan 0.000 0.451 152 S N 0.189 115.928 115.700 0.067 0.000 2.339 152 S HA -0.093 4.372 4.470 -0.009 0.000 0.213 152 S C 1.663 176.290 174.600 0.045 0.000 1.033 152 S CA 1.163 59.393 58.200 0.049 0.000 0.950 152 S CB -0.392 62.834 63.200 0.043 0.000 0.893 152 S HN 0.608 nan 8.310 nan 0.000 0.492 153 D N 1.884 122.312 120.400 0.048 0.000 2.097 153 D HA -0.071 4.563 4.640 -0.009 0.000 0.195 153 D C 1.024 177.347 176.300 0.039 0.000 0.989 153 D CA 1.113 55.138 54.000 0.041 0.000 0.827 153 D CB -0.188 40.637 40.800 0.043 0.000 0.966 153 D HN 0.201 nan 8.370 nan 0.000 0.456 154 D N 0.093 120.520 120.400 0.044 0.000 2.355 154 D HA -0.022 4.612 4.640 -0.009 0.000 0.218 154 D C 0.053 176.376 176.300 0.038 0.000 1.004 154 D CA 0.319 54.342 54.000 0.038 0.000 0.880 154 D CB 0.206 41.027 40.800 0.035 0.000 0.911 154 D HN -0.039 nan 8.370 nan 0.000 0.528 155 K N 0.721 121.146 120.400 0.043 0.000 3.419 155 K HA -0.128 4.187 4.320 -0.009 0.000 0.272 155 K C -0.608 176.019 176.600 0.045 0.000 0.973 155 K CA 0.462 56.774 56.287 0.041 0.000 0.749 155 K CB -2.739 29.780 32.500 0.032 0.000 1.403 155 K HN 0.136 nan 8.250 nan 0.000 0.456 156 T N 1.017 115.605 114.554 0.057 0.000 2.767 156 T HA 0.112 4.456 4.350 -0.009 0.000 0.284 156 T C 0.101 174.846 174.700 0.075 0.000 0.973 156 T CA -0.727 61.410 62.100 0.063 0.000 0.996 156 T CB 1.663 70.570 68.868 0.066 0.000 0.927 156 T HN 0.115 nan 8.240 nan 0.000 0.456 157 D N 3.713 124.152 120.400 0.065 0.000 2.487 157 D HA 0.034 4.668 4.640 -0.009 0.000 0.243 157 D C -1.420 174.946 176.300 0.111 0.000 1.154 157 D CA -1.726 52.316 54.000 0.071 0.000 0.876 157 D CB 1.420 42.247 40.800 0.045 0.000 1.161 157 D HN 0.144 nan 8.370 nan 0.000 0.478 158 P HA -0.099 nan 4.420 nan 0.000 0.219 158 P C 0.658 178.127 177.300 0.281 0.000 1.146 158 P CA 0.741 64.002 63.100 0.268 0.000 0.808 158 P CB 0.351 32.185 31.700 0.222 0.000 0.779 159 D N -1.193 119.304 120.400 0.161 0.000 2.224 159 D HA -0.078 4.557 4.640 -0.009 0.000 0.205 159 D C 1.785 178.130 176.300 0.074 0.000 0.965 159 D CA 0.729 54.800 54.000 0.118 0.000 0.852 159 D CB -0.393 40.446 40.800 0.064 0.000 0.947 159 D HN 0.120 nan 8.370 nan 0.000 0.494 160 L N 0.410 121.673 121.223 0.068 0.000 2.109 160 L HA -0.095 4.240 4.340 -0.009 0.000 0.207 160 L C 2.208 179.155 176.870 0.128 0.000 1.086 160 L CA 0.898 55.784 54.840 0.077 0.000 0.760 160 L CB -0.134 41.968 42.059 0.072 0.000 0.910 160 L HN -0.181 nan 8.230 nan 0.000 0.437 161 V N 0.077 120.022 119.914 0.052 0.000 2.287 161 V HA -0.346 3.769 4.120 -0.009 0.000 0.248 161 V C 2.745 178.675 176.094 -0.274 0.000 1.053 161 V CA 2.269 64.502 62.300 -0.111 0.000 1.027 161 V CB -0.808 30.956 31.823 -0.099 0.000 0.646 161 V HN 0.537 nan 8.190 nan 0.000 0.447 162 R N 0.792 121.156 120.500 -0.226 0.000 2.083 162 R HA -0.213 4.122 4.340 -0.009 0.000 0.237 162 R C 2.594 178.858 176.300 -0.059 0.000 1.137 162 R CA 2.191 58.174 56.100 -0.195 0.000 0.951 162 R CB -0.473 29.890 30.300 0.104 0.000 0.851 162 R HN 0.663 nan 8.270 nan 0.000 0.434 163 S N -0.247 115.477 115.700 0.040 0.000 2.419 163 S HA -0.056 4.408 4.470 -0.009 0.000 0.233 163 S C 2.071 176.815 174.600 0.241 0.000 1.016 163 S CA 0.887 59.158 58.200 0.118 0.000 0.974 163 S CB -0.114 63.134 63.200 0.080 0.000 0.786 163 S HN 0.482 nan 8.310 nan 0.000 0.492 164 A N 1.962 124.888 122.820 0.175 0.000 1.969 164 A HA 0.208 4.522 4.320 -0.009 0.000 0.218 164 A C 2.268 179.738 177.584 -0.190 0.000 1.169 164 A CA 1.195 53.128 52.037 -0.173 0.000 0.635 164 A CB -0.745 18.023 19.000 -0.386 0.000 0.810 164 A HN 0.568 nan 8.150 nan 0.000 0.445 165 L N -1.027 120.096 121.223 -0.168 0.000 2.017 165 L HA -0.204 4.130 4.340 -0.009 0.000 0.208 165 L C 2.820 179.681 176.870 -0.015 0.000 1.073 165 L CA 1.620 56.388 54.840 -0.120 0.000 0.745 165 L CB -0.577 41.386 42.059 -0.160 0.000 0.894 165 L HN 0.320 nan 8.230 nan 0.000 0.432 166 R N 0.015 120.524 120.500 0.013 0.000 2.083 166 R HA -0.217 4.117 4.340 -0.009 0.000 0.237 166 R C 2.292 178.658 176.300 0.109 0.000 1.137 166 R CA 1.633 57.770 56.100 0.061 0.000 0.951 166 R CB -0.324 30.002 30.300 0.043 0.000 0.851 166 R HN 0.239 nan 8.270 nan 0.000 0.434 167 E N 0.952 121.214 120.200 0.102 0.000 2.085 167 E HA -0.189 4.155 4.350 -0.009 0.000 0.194 167 E C 1.822 178.538 176.600 0.194 0.000 0.994 167 E CA 1.740 58.231 56.400 0.153 0.000 0.801 167 E CB -0.198 29.547 29.700 0.076 0.000 0.743 167 E HN 0.342 nan 8.360 nan 0.000 0.453 168 A N 0.055 122.931 122.820 0.094 0.000 1.883 168 A HA -0.167 4.148 4.320 -0.009 0.000 0.217 168 A C 2.537 180.239 177.584 0.197 0.000 1.186 168 A CA 1.805 53.970 52.037 0.214 0.000 0.624 168 A CB -0.945 18.115 19.000 0.100 0.000 0.822 168 A HN 0.202 nan 8.150 nan 0.000 0.444 169 V N -1.134 118.870 119.914 0.149 0.000 2.255 169 V HA -0.278 3.836 4.120 -0.009 0.000 0.247 169 V C 2.289 178.488 176.094 0.175 0.000 1.051 169 V CA 2.294 64.675 62.300 0.136 0.000 1.018 169 V CB -1.044 30.852 31.823 0.121 0.000 0.641 169 V HN 0.600 nan 8.190 nan 0.000 0.445 170 F N 1.875 121.857 119.950 0.054 0.000 2.147 170 F HA -0.249 4.272 4.527 -0.010 0.000 0.301 170 F C 1.911 177.741 175.800 0.049 0.000 1.084 170 F CA 2.315 60.346 58.000 0.051 0.000 1.268 170 F CB -0.556 38.480 39.000 0.060 0.000 1.009 170 F HN 0.270 nan 8.300 nan 0.000 0.486 171 N N -0.567 118.179 118.700 0.077 0.000 2.398 171 N HA 0.187 4.922 4.740 -0.009 0.000 0.188 171 N C 1.055 176.502 175.510 -0.106 0.000 1.122 171 N CA 0.682 53.701 53.050 -0.052 0.000 0.866 171 N CB 0.102 38.649 38.487 0.100 0.000 0.970 171 N HN 0.339 nan 8.380 nan 0.000 0.462 172 G N 0.916 109.684 108.800 -0.053 0.000 2.198 172 G HA2 -0.325 3.629 3.960 -0.009 0.000 0.260 172 G HA3 -0.325 3.629 3.960 -0.009 0.000 0.260 172 G C -0.232 174.625 174.900 -0.072 0.000 1.025 172 G CA 0.199 45.266 45.100 -0.056 0.000 0.769 172 G HN 0.334 nan 8.290 nan 0.000 0.507 173 K N 0.404 120.764 120.400 -0.067 0.000 2.675 173 K HA 0.432 4.747 4.320 -0.009 0.000 0.224 173 K C 0.736 177.368 176.600 0.054 0.000 1.003 173 K CA 0.141 56.354 56.287 -0.123 0.000 1.034 173 K CB 0.993 33.182 32.500 -0.518 0.000 1.218 173 K HN 0.250 nan 8.250 nan 0.000 0.507 174 T N -1.956 112.638 114.554 0.067 0.000 3.214 174 T HA 0.036 4.381 4.350 -0.009 0.000 0.264 174 T C 0.455 175.237 174.700 0.137 0.000 1.012 174 T CA -0.726 61.442 62.100 0.112 0.000 0.901 174 T CB -0.488 68.438 68.868 0.096 0.000 1.070 174 T HN 0.428 nan 8.240 nan 0.000 0.561 175 N N 0.254 119.031 118.700 0.130 0.000 2.467 175 N HA -0.029 4.706 4.740 -0.009 0.000 0.262 175 N C 0.536 176.171 175.510 0.209 0.000 1.234 175 N CA -0.837 52.312 53.050 0.166 0.000 0.952 175 N CB 1.351 39.908 38.487 0.116 0.000 1.158 175 N HN 0.309 nan 8.380 nan 0.000 0.463 176 W N 1.331 122.655 121.300 0.040 0.000 2.388 176 W HA -0.115 4.542 4.660 -0.004 0.000 0.294 176 W C 0.899 177.424 176.519 0.011 0.000 1.212 176 W CA 0.859 58.217 57.345 0.023 0.000 1.271 176 W CB -0.111 29.367 29.460 0.029 0.000 1.126 176 W HN 0.560 nan 8.180 nan 0.000 0.535 177 N N -0.093 118.674 118.700 0.112 0.000 2.223 177 N HA -0.217 4.517 4.740 -0.009 0.000 0.185 177 N C 1.381 176.860 175.510 -0.051 0.000 1.016 177 N CA 1.445 54.500 53.050 0.010 0.000 0.863 177 N CB -1.053 37.471 38.487 0.061 0.000 0.983 177 N HN 0.238 nan 8.380 nan 0.000 0.429 178 Y N 1.292 121.505 120.300 -0.144 0.000 2.220 178 Y HA 0.060 4.605 4.550 -0.010 0.000 0.291 178 Y C 2.113 177.841 175.900 -0.286 0.000 1.129 178 Y CA 0.875 58.870 58.100 -0.175 0.000 1.161 178 Y CB -0.392 37.997 38.460 -0.118 0.000 0.997 178 Y HN -0.064 nan 8.280 nan 0.000 0.522 179 I N 0.078 120.418 120.570 -0.383 0.000 2.151 179 I HA -0.382 3.782 4.170 -0.009 0.000 0.243 179 I C 2.402 178.098 176.117 -0.703 0.000 1.080 179 I CA 1.486 62.420 61.300 -0.609 0.000 1.339 179 I CB -0.453 37.123 38.000 -0.707 0.000 1.039 179 I HN 0.263 nan 8.210 nan 0.000 0.409 180 Q N 0.447 119.830 119.800 -0.694 0.000 2.084 180 Q HA -0.171 4.164 4.340 -0.009 0.000 0.202 180 Q C 2.497 178.247 176.000 -0.417 0.000 0.978 180 Q CA 1.794 57.279 55.803 -0.530 0.000 0.844 180 Q CB -0.535 27.956 28.738 -0.412 0.000 0.898 180 Q HN 0.599 nan 8.270 nan 0.000 0.426 181 A N 1.015 123.606 122.820 -0.381 0.000 1.908 181 A HA -0.196 4.119 4.320 -0.009 0.000 0.218 181 A C 2.200 179.483 177.584 -0.501 0.000 1.181 181 A CA 1.384 53.208 52.037 -0.355 0.000 0.627 181 A CB -0.759 18.098 19.000 -0.239 0.000 0.818 181 A HN 0.315 nan 8.150 nan 0.000 0.445 182 I N -0.508 119.630 120.570 -0.720 0.000 2.142 182 I HA -0.274 3.891 4.170 -0.009 0.000 0.240 182 I C 2.457 177.979 176.117 -0.991 0.000 1.078 182 I CA 1.265 61.990 61.300 -0.958 0.000 1.343 182 I CB -0.316 36.999 38.000 -1.142 0.000 1.046 182 I HN 0.306 nan 8.210 nan 0.000 0.405 183 L N -0.011 120.774 121.223 -0.730 0.000 2.046 183 L HA -0.240 4.094 4.340 -0.009 0.000 0.208 183 L C 2.764 179.457 176.870 -0.295 0.000 1.077 183 L CA 1.394 55.976 54.840 -0.431 0.000 0.747 183 L CB -0.524 41.351 42.059 -0.307 0.000 0.896 183 L HN 0.188 nan 8.230 nan 0.000 0.432 184 R N 0.189 120.480 120.500 -0.348 0.000 2.081 184 R HA -0.194 4.140 4.340 -0.009 0.000 0.235 184 R C 2.275 178.268 176.300 -0.511 0.000 1.131 184 R CA 1.705 57.585 56.100 -0.367 0.000 0.960 184 R CB -0.282 29.812 30.300 -0.344 0.000 0.856 184 R HN 0.385 nan 8.270 nan 0.000 0.436 185 N N -0.287 118.155 118.700 -0.429 0.000 2.120 185 N HA -0.195 4.540 4.740 -0.009 0.000 0.188 185 N C 1.287 176.789 175.510 -0.014 0.000 1.024 185 N CA 1.313 54.213 53.050 -0.250 0.000 0.852 185 N CB -0.088 38.294 38.487 -0.174 0.000 1.003 185 N HN 0.291 nan 8.380 nan 0.000 0.424 186 W N 1.688 122.905 121.300 -0.138 0.000 2.358 186 W HA -0.069 4.586 4.660 -0.009 0.000 0.303 186 W C 2.600 179.080 176.519 -0.066 0.000 1.208 186 W CA 0.448 57.741 57.345 -0.087 0.000 1.274 186 W CB -1.168 28.234 29.460 -0.098 0.000 1.138 186 W HN 0.188 nan 8.180 nan 0.000 0.515 187 R N 0.080 120.651 120.500 0.118 0.000 2.096 187 R HA -0.208 4.127 4.340 -0.009 0.000 0.240 187 R C 2.147 178.509 176.300 0.103 0.000 1.139 187 R CA 2.079 58.214 56.100 0.059 0.000 0.952 187 R CB -1.351 28.939 30.300 -0.018 0.000 0.854 187 R HN 0.116 nan 8.270 nan 0.000 0.436 188 H N 0.587 119.687 119.070 0.049 0.000 2.319 188 H HA -0.095 4.455 4.556 -0.009 0.000 0.297 188 H C 1.424 176.778 175.328 0.043 0.000 1.097 188 H CA 1.885 57.954 56.048 0.035 0.000 1.285 188 H CB -0.192 29.586 29.762 0.026 0.000 1.368 188 H HN 0.489 nan 8.280 nan 0.000 0.495 189 E N -0.324 120.006 120.200 0.217 0.000 2.511 189 E HA 0.082 4.427 4.350 -0.009 0.000 0.196 189 E C 1.103 177.752 176.600 0.081 0.000 1.066 189 E CA 0.349 56.831 56.400 0.136 0.000 0.871 189 E CB 0.185 29.974 29.700 0.149 0.000 0.863 189 E HN 0.611 nan 8.360 nan 0.000 0.520 190 G N 1.816 110.663 108.800 0.078 0.000 2.148 190 G HA2 -0.305 3.650 3.960 -0.009 0.000 0.254 190 G HA3 -0.305 3.650 3.960 -0.009 0.000 0.254 190 G C 0.263 175.169 174.900 0.010 0.000 0.981 190 G CA -0.046 45.077 45.100 0.039 0.000 0.670 190 G HN 0.282 nan 8.290 nan 0.000 0.528 191 I N 2.052 122.629 120.570 0.013 0.000 2.322 191 I HA 0.342 4.507 4.170 -0.009 0.000 0.292 191 I C 1.454 177.540 176.117 -0.051 0.000 1.060 191 I CA 0.532 61.784 61.300 -0.079 0.000 1.309 191 I CB 1.355 39.230 38.000 -0.207 0.000 1.415 191 I HN 0.259 nan 8.210 nan 0.000 0.492 192 S N 2.193 117.850 115.700 -0.071 0.000 2.604 192 S HA 0.151 4.616 4.470 -0.009 0.000 0.235 192 S C 0.558 175.122 174.600 -0.060 0.000 1.043 192 S CA -0.007 58.171 58.200 -0.036 0.000 0.997 192 S CB 0.366 63.558 63.200 -0.013 0.000 0.956 192 S HN 0.647 nan 8.310 nan 0.000 0.535 193 T N -1.212 113.275 114.554 -0.112 0.000 2.906 193 T HA 0.638 4.982 4.350 -0.009 0.000 0.295 193 T C 0.821 175.415 174.700 -0.176 0.000 1.075 193 T CA -0.873 61.163 62.100 -0.106 0.000 1.005 193 T CB 1.080 69.899 68.868 -0.081 0.000 1.136 193 T HN 0.009 nan 8.240 nan 0.000 0.498 194 L N 0.324 121.463 121.223 -0.141 0.000 2.042 194 L HA -0.125 4.210 4.340 -0.009 0.000 0.210 194 L C 3.016 179.784 176.870 -0.170 0.000 1.076 194 L CA 1.460 56.202 54.840 -0.162 0.000 0.749 194 L CB -0.464 41.538 42.059 -0.094 0.000 0.893 194 L HN 0.691 nan 8.230 nan 0.000 0.432 195 R N -0.273 120.151 120.500 -0.127 0.000 2.105 195 R HA -0.204 4.131 4.340 -0.009 0.000 0.239 195 R C 2.246 178.459 176.300 -0.144 0.000 1.135 195 R CA 1.339 57.370 56.100 -0.113 0.000 0.967 195 R CB -0.433 29.819 30.300 -0.081 0.000 0.861 195 R HN 0.460 nan 8.270 nan 0.000 0.442 196 Q N -0.031 119.663 119.800 -0.178 0.000 2.119 196 Q HA -0.015 4.320 4.340 -0.009 0.000 0.201 196 Q C -0.001 175.819 176.000 -0.301 0.000 0.972 196 Q CA 0.709 56.387 55.803 -0.208 0.000 0.847 196 Q CB 0.254 28.869 28.738 -0.204 0.000 0.903 196 Q HN 0.096 nan 8.270 nan 0.000 0.433 197 V N 1.714 121.372 119.914 -0.425 0.000 2.370 197 V HA 0.042 4.156 4.120 -0.009 0.000 0.257 197 V C 0.532 176.457 176.094 -0.281 0.000 1.064 197 V CA 0.776 62.765 62.300 -0.519 0.000 0.975 197 V CB 0.340 31.701 31.823 -0.771 0.000 1.067 197 V HN 0.406 nan 8.190 nan 0.000 0.485 198 E N 1.500 121.583 120.200 -0.196 0.000 1.143 198 E HA -0.054 4.290 4.350 -0.009 0.000 0.207 198 E C 0.484 177.028 176.600 -0.094 0.000 1.025 198 E CA -0.075 56.246 56.400 -0.131 0.000 0.914 198 E CB -0.005 29.623 29.700 -0.119 0.000 4.858 198 E HN 0.828 nan 8.360 nan 0.000 0.607 199 E N 0.000 120.145 120.200 -0.091 0.000 2.725 199 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 199 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 199 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440