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 1akh_1_B DATA FIRST_RESID 128 DATA SEQUENCE TKPYRGHRFT KENVRILESW FAKNIENPYL DTKGLENLMK NTSLSRIQIK DATA SEQUENCE NWVSNRRRKE KTITIAPELA DLLSGEPL 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 128 T HA 0.000 nan 4.350 nan 0.000 0.000 128 T C 0.000 174.943 174.700 0.405 0.000 0.000 128 T CA 0.000 62.250 62.100 0.250 0.000 0.000 128 T CB 0.000 68.957 68.868 0.149 0.000 0.000 129 K N 3.453 124.044 120.400 0.318 0.000 2.518 129 K HA 0.177 4.496 4.320 -0.001 0.000 0.276 129 K C -2.509 174.372 176.600 0.467 0.000 0.974 129 K CA -1.043 55.415 56.287 0.285 0.000 0.986 129 K CB 0.201 32.828 32.500 0.211 0.000 0.901 129 K HN 0.198 nan 8.250 nan 0.000 0.497 130 P HA -0.054 nan 4.420 nan 0.000 0.268 130 P C -1.286 176.182 177.300 0.280 0.000 1.208 130 P CA 0.480 63.606 63.100 0.042 0.000 0.777 130 P CB 0.193 31.885 31.700 -0.012 0.000 0.875 131 Y N -3.051 117.324 120.300 0.124 0.000 2.889 131 Y HA 0.403 4.953 4.550 -0.000 0.000 0.379 131 Y C -0.465 175.494 175.900 0.099 0.000 1.179 131 Y CA -1.514 56.654 58.100 0.114 0.000 1.178 131 Y CB 0.209 38.740 38.460 0.120 0.000 1.460 131 Y HN 0.132 nan 8.280 nan 0.000 0.472 132 R N 0.674 121.322 120.500 0.246 0.000 2.640 132 R HA 0.370 4.709 4.340 -0.001 0.000 0.270 132 R C 1.225 177.610 176.300 0.143 0.000 1.024 132 R CA 1.602 57.778 56.100 0.126 0.000 1.085 132 R CB 0.008 30.377 30.300 0.116 0.000 0.963 132 R HN 1.357 nan 8.270 nan 0.000 0.426 133 G N 0.780 109.599 108.800 0.031 0.000 2.302 133 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.263 133 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.263 133 G C 0.032 174.923 174.900 -0.014 0.000 0.995 133 G CA 0.765 45.884 45.100 0.031 0.000 0.622 133 G HN 0.768 nan 8.290 nan 0.000 0.538 134 H N 2.059 120.918 119.070 -0.351 0.000 3.015 134 H HA 0.635 5.190 4.556 -0.001 0.000 0.268 134 H C 0.993 176.130 175.328 -0.317 0.000 1.113 134 H CA -0.654 55.027 56.048 -0.611 0.000 1.479 134 H CB 0.173 28.987 29.762 -1.580 0.000 1.493 134 H HN 0.264 nan 8.280 nan 0.000 0.486 135 R N 3.342 123.955 120.500 0.189 0.000 2.734 135 R HA 0.102 4.441 4.340 -0.001 0.000 0.266 135 R C -0.082 176.312 176.300 0.157 0.000 1.044 135 R CA -0.034 56.112 56.100 0.076 0.000 1.128 135 R CB -0.074 30.274 30.300 0.080 0.000 1.010 135 R HN 0.350 nan 8.270 nan 0.000 0.461 136 F N -0.189 119.739 119.950 -0.037 0.000 2.375 136 F HA 0.183 4.709 4.527 -0.001 0.000 0.313 136 F C 1.240 177.009 175.800 -0.051 0.000 1.176 136 F CA -0.983 56.963 58.000 -0.091 0.000 1.142 136 F CB 0.149 39.079 39.000 -0.116 0.000 1.275 136 F HN 0.486 nan 8.300 nan 0.000 0.544 137 T N -0.568 114.053 114.554 0.111 0.000 2.899 137 T HA 0.162 4.512 4.350 -0.001 0.000 0.295 137 T C 1.151 175.870 174.700 0.032 0.000 1.033 137 T CA -0.841 61.290 62.100 0.051 0.000 1.084 137 T CB 0.864 69.733 68.868 0.002 0.000 0.979 137 T HN 0.386 nan 8.240 nan 0.000 0.532 138 K N 1.599 122.014 120.400 0.025 0.000 2.077 138 K HA -0.216 4.103 4.320 -0.001 0.000 0.213 138 K C 2.748 179.341 176.600 -0.013 0.000 1.051 138 K CA 2.246 58.542 56.287 0.014 0.000 0.929 138 K CB -1.255 31.253 32.500 0.013 0.000 0.715 138 K HN 0.944 nan 8.250 nan 0.000 0.451 139 E N 1.991 122.175 120.200 -0.026 0.000 2.017 139 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 139 E C 1.802 178.350 176.600 -0.088 0.000 0.997 139 E CA 1.829 58.200 56.400 -0.048 0.000 0.804 139 E CB -1.194 28.478 29.700 -0.047 0.000 0.757 139 E HN 0.673 nan 8.360 nan 0.000 0.448 140 N N 0.084 118.712 118.700 -0.119 0.000 2.137 140 N HA -0.137 4.603 4.740 -0.001 0.000 0.190 140 N C 1.970 177.328 175.510 -0.253 0.000 1.017 140 N CA 1.583 54.508 53.050 -0.209 0.000 0.859 140 N CB -0.134 38.175 38.487 -0.296 0.000 1.002 140 N HN 0.285 nan 8.380 nan 0.000 0.428 141 V N 1.228 121.046 119.914 -0.160 0.000 2.427 141 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 141 V C 2.462 178.444 176.094 -0.185 0.000 1.051 141 V CA 1.347 63.520 62.300 -0.211 0.000 1.048 141 V CB -0.568 31.239 31.823 -0.026 0.000 0.666 141 V HN 0.338 nan 8.190 nan 0.000 0.456 142 R N 0.265 120.708 120.500 -0.095 0.000 2.083 142 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 142 R C 2.236 178.504 176.300 -0.055 0.000 1.137 142 R CA 1.974 58.045 56.100 -0.047 0.000 0.951 142 R CB -0.417 29.866 30.300 -0.027 0.000 0.851 142 R HN 0.477 nan 8.270 nan 0.000 0.434 143 I N 0.989 121.505 120.570 -0.090 0.000 2.142 143 I HA -0.323 3.846 4.170 -0.001 0.000 0.240 143 I C 2.522 178.593 176.117 -0.077 0.000 1.078 143 I CA 1.195 62.453 61.300 -0.071 0.000 1.343 143 I CB -0.467 37.470 38.000 -0.104 0.000 1.046 143 I HN 0.199 nan 8.210 nan 0.000 0.405 144 L N 0.425 121.490 121.223 -0.263 0.000 2.081 144 L HA -0.255 4.084 4.340 -0.001 0.000 0.212 144 L C 2.489 179.280 176.870 -0.131 0.000 1.080 144 L CA 1.502 56.084 54.840 -0.431 0.000 0.754 144 L CB -0.470 40.811 42.059 -1.297 0.000 0.893 144 L HN 0.262 nan 8.230 nan 0.000 0.433 145 E N -0.708 119.434 120.200 -0.096 0.000 2.285 145 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 145 E C 2.178 178.930 176.600 0.254 0.000 0.997 145 E CA 0.716 57.241 56.400 0.208 0.000 0.845 145 E CB 0.202 29.994 29.700 0.152 0.000 0.782 145 E HN 0.266 nan 8.360 nan 0.000 0.491 146 S N -0.275 115.525 115.700 0.165 0.000 2.345 146 S HA -0.155 4.314 4.470 -0.001 0.000 0.220 146 S C 1.375 176.078 174.600 0.171 0.000 1.031 146 S CA 1.143 59.422 58.200 0.132 0.000 0.996 146 S CB -0.573 62.681 63.200 0.091 0.000 0.882 146 S HN 0.547 nan 8.310 nan 0.000 0.445 147 W N 1.522 122.865 121.300 0.072 0.000 2.315 147 W HA -0.234 4.426 4.660 0.000 0.000 0.323 147 W C 1.893 178.496 176.519 0.141 0.000 1.233 147 W CA 1.481 58.879 57.345 0.088 0.000 1.267 147 W CB -0.703 28.815 29.460 0.096 0.000 1.160 147 W HN 0.264 nan 8.180 nan 0.000 0.474 148 F N 0.882 121.157 119.950 0.542 0.000 2.236 148 F HA -0.222 4.305 4.527 -0.000 0.000 0.302 148 F C 2.166 177.959 175.800 -0.012 0.000 1.073 148 F CA 2.177 60.381 58.000 0.341 0.000 1.336 148 F CB -0.752 38.559 39.000 0.519 0.000 1.040 148 F HN -0.011 nan 8.300 nan 0.000 0.507 149 A N 0.166 123.029 122.820 0.072 0.000 1.843 149 A HA -0.035 4.285 4.320 -0.001 0.000 0.213 149 A C 2.355 179.826 177.584 -0.188 0.000 1.202 149 A CA 1.952 53.971 52.037 -0.030 0.000 0.607 149 A CB -1.378 17.656 19.000 0.057 0.000 0.847 149 A HN 0.280 nan 8.150 nan 0.000 0.445 150 K N 0.647 120.926 120.400 -0.202 0.000 2.113 150 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 150 K C 1.307 177.680 176.600 -0.378 0.000 1.047 150 K CA 1.955 58.098 56.287 -0.240 0.000 0.928 150 K CB -1.221 31.149 32.500 -0.218 0.000 0.716 150 K HN 0.736 nan 8.250 nan 0.000 0.446 151 N N -0.296 118.018 118.700 -0.643 0.000 2.268 151 N HA 0.059 4.798 4.740 -0.001 0.000 0.204 151 N C 1.193 176.275 175.510 -0.713 0.000 1.124 151 N CA 0.362 52.950 53.050 -0.770 0.000 0.838 151 N CB 0.322 38.014 38.487 -1.324 0.000 0.994 151 N HN 0.338 nan 8.380 nan 0.000 0.489 152 I N 2.754 122.957 120.570 -0.611 0.000 2.502 152 I HA -0.303 3.866 4.170 -0.001 0.000 0.258 152 I C 2.270 178.171 176.117 -0.360 0.000 1.172 152 I CA 1.600 62.547 61.300 -0.589 0.000 1.430 152 I CB -0.457 37.366 38.000 -0.295 0.000 1.086 152 I HN 0.201 nan 8.210 nan 0.000 0.440 153 E N 0.141 120.181 120.200 -0.268 0.000 2.047 153 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 153 E C 1.343 177.885 176.600 -0.096 0.000 0.987 153 E CA 1.475 57.786 56.400 -0.147 0.000 0.799 153 E CB -0.683 28.943 29.700 -0.123 0.000 0.752 153 E HN 0.632 nan 8.360 nan 0.000 0.449 154 N N -0.313 118.316 118.700 -0.118 0.000 2.725 154 N HA 0.186 4.925 4.740 -0.001 0.000 0.248 154 N C -2.829 172.679 175.510 -0.003 0.000 1.402 154 N CA -1.687 51.392 53.050 0.048 0.000 0.766 154 N CB 1.933 40.472 38.487 0.087 0.000 1.223 154 N HN -0.022 nan 8.380 nan 0.000 0.515 155 P HA -0.013 nan 4.420 nan 0.000 0.290 155 P C -1.070 176.151 177.300 -0.132 0.000 1.584 155 P CA 0.420 63.307 63.100 -0.355 0.000 0.813 155 P CB -0.769 30.626 31.700 -0.509 0.000 1.775 156 Y N -0.641 119.847 120.300 0.313 0.000 2.364 156 Y HA 0.313 4.862 4.550 -0.001 0.000 0.340 156 Y C 1.077 177.253 175.900 0.461 0.000 0.975 156 Y CA -1.261 57.049 58.100 0.351 0.000 1.089 156 Y CB 1.377 39.943 38.460 0.177 0.000 1.192 156 Y HN -0.144 nan 8.280 nan 0.000 0.454 157 L N 5.420 126.905 121.223 0.437 0.000 2.525 157 L HA 0.030 4.370 4.340 -0.001 0.000 0.278 157 L C 0.126 177.140 176.870 0.240 0.000 1.218 157 L CA 0.493 55.476 54.840 0.238 0.000 0.878 157 L CB 0.209 42.239 42.059 -0.049 0.000 1.127 157 L HN 0.758 nan 8.230 nan 0.000 0.492 158 D N 0.981 121.523 120.400 0.237 0.000 2.467 158 D HA 0.195 4.834 4.640 -0.001 0.000 0.245 158 D C 0.598 176.961 176.300 0.104 0.000 1.038 158 D CA -0.534 53.565 54.000 0.165 0.000 1.038 158 D CB 1.255 42.160 40.800 0.174 0.000 1.278 158 D HN 0.422 nan 8.370 nan 0.000 0.564 159 T N -0.028 114.572 114.554 0.077 0.000 2.653 159 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 159 T C 2.094 176.824 174.700 0.049 0.000 1.035 159 T CA 3.257 65.388 62.100 0.050 0.000 1.154 159 T CB -0.662 68.230 68.868 0.041 0.000 0.862 159 T HN 0.700 nan 8.240 nan 0.000 0.441 160 K N 1.244 121.685 120.400 0.067 0.000 2.025 160 K HA 0.180 4.500 4.320 -0.001 0.000 0.207 160 K C 2.658 179.310 176.600 0.087 0.000 1.049 160 K CA 1.543 57.871 56.287 0.068 0.000 0.933 160 K CB -1.674 30.870 32.500 0.073 0.000 0.714 160 K HN 0.455 nan 8.250 nan 0.000 0.438 161 G N 1.048 109.937 108.800 0.148 0.000 2.586 161 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.218 161 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.218 161 G C 1.688 176.586 174.900 -0.004 0.000 1.216 161 G CA 1.243 46.462 45.100 0.199 0.000 0.786 161 G HN 0.487 nan 8.290 nan 0.000 0.583 162 L N 0.718 121.906 121.223 -0.058 0.000 2.012 162 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 162 L C 3.399 180.231 176.870 -0.063 0.000 1.073 162 L CA 2.595 57.370 54.840 -0.107 0.000 0.748 162 L CB -0.690 41.325 42.059 -0.073 0.000 0.891 162 L HN 0.467 nan 8.230 nan 0.000 0.431 163 E N 0.138 120.325 120.200 -0.022 0.000 2.049 163 E HA -0.357 3.992 4.350 -0.001 0.000 0.198 163 E C 1.869 178.458 176.600 -0.019 0.000 1.007 163 E CA 2.385 58.776 56.400 -0.015 0.000 0.809 163 E CB -2.102 27.601 29.700 0.005 0.000 0.749 163 E HN 0.790 nan 8.360 nan 0.000 0.450 164 N N 0.629 119.329 118.700 0.000 0.000 2.025 164 N HA -0.057 4.683 4.740 -0.001 0.000 0.194 164 N C 2.343 177.836 175.510 -0.028 0.000 1.044 164 N CA 1.757 54.810 53.050 0.005 0.000 0.851 164 N CB -0.694 37.822 38.487 0.048 0.000 1.036 164 N HN 0.433 nan 8.380 nan 0.000 0.422 165 L N -0.517 120.674 121.223 -0.054 0.000 2.051 165 L HA -0.246 4.093 4.340 -0.001 0.000 0.214 165 L C 2.913 179.711 176.870 -0.119 0.000 1.076 165 L CA 1.767 56.542 54.840 -0.108 0.000 0.758 165 L CB -0.358 41.585 42.059 -0.193 0.000 0.890 165 L HN 0.496 nan 8.230 nan 0.000 0.433 166 M N -0.584 118.955 119.600 -0.101 0.000 2.099 166 M HA -0.214 4.266 4.480 -0.001 0.000 0.262 166 M C 2.850 179.100 176.300 -0.084 0.000 1.067 166 M CA 2.266 57.507 55.300 -0.099 0.000 1.124 166 M CB -0.429 32.126 32.600 -0.075 0.000 1.353 166 M HN 0.249 nan 8.290 nan 0.000 0.410 167 K N 1.493 121.857 120.400 -0.061 0.000 1.978 167 K HA -0.175 4.145 4.320 -0.001 0.000 0.214 167 K C 0.931 177.496 176.600 -0.058 0.000 1.049 167 K CA 2.147 58.404 56.287 -0.049 0.000 0.939 167 K CB -2.154 30.328 32.500 -0.031 0.000 0.721 167 K HN 0.779 nan 8.250 nan 0.000 0.441 168 N N -0.676 117.990 118.700 -0.056 0.000 3.259 168 N HA 0.248 4.987 4.740 -0.001 0.000 0.308 168 N C 0.193 175.648 175.510 -0.092 0.000 1.334 168 N CA 0.538 53.552 53.050 -0.060 0.000 1.202 168 N CB 1.169 39.632 38.487 -0.039 0.000 1.485 168 N HN 0.305 nan 8.380 nan 0.000 0.549 169 T N -1.948 112.536 114.554 -0.116 0.000 3.384 169 T HA 0.003 4.352 4.350 -0.001 0.000 0.269 169 T C 0.183 174.772 174.700 -0.184 0.000 0.852 169 T CA 0.338 62.336 62.100 -0.171 0.000 0.813 169 T CB -0.454 68.282 68.868 -0.220 0.000 1.220 169 T HN 0.219 nan 8.240 nan 0.000 0.742 170 S N 0.674 116.287 115.700 -0.145 0.000 3.270 170 S HA -0.144 4.326 4.470 -0.001 0.000 0.293 170 S C 0.288 174.793 174.600 -0.160 0.000 1.278 170 S CA 0.877 58.999 58.200 -0.130 0.000 1.038 170 S CB -1.692 61.442 63.200 -0.109 0.000 1.218 170 S HN 0.616 nan 8.310 nan 0.000 0.659 171 L N 1.457 122.550 121.223 -0.217 0.000 2.479 171 L HA 0.458 4.797 4.340 -0.001 0.000 0.249 171 L C 1.120 177.900 176.870 -0.150 0.000 1.178 171 L CA -0.230 54.462 54.840 -0.247 0.000 0.811 171 L CB 0.504 42.323 42.059 -0.400 0.000 1.187 171 L HN 0.380 nan 8.230 nan 0.000 0.480 172 S N -0.475 115.158 115.700 -0.112 0.000 2.672 172 S HA 0.285 4.754 4.470 -0.001 0.000 0.276 172 S C 0.851 175.422 174.600 -0.048 0.000 1.207 172 S CA -0.679 57.484 58.200 -0.062 0.000 1.002 172 S CB 1.610 64.790 63.200 -0.034 0.000 0.998 172 S HN 0.630 nan 8.310 nan 0.000 0.542 173 R N -0.052 120.428 120.500 -0.034 0.000 2.094 173 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 173 R C 1.758 178.055 176.300 -0.005 0.000 1.137 173 R CA 2.210 58.296 56.100 -0.025 0.000 0.943 173 R CB -0.858 29.433 30.300 -0.015 0.000 0.850 173 R HN 0.818 nan 8.270 nan 0.000 0.433 174 I N 0.713 121.287 120.570 0.007 0.000 2.361 174 I HA -0.252 3.918 4.170 -0.001 0.000 0.251 174 I C 2.377 178.527 176.117 0.056 0.000 1.133 174 I CA 1.402 62.718 61.300 0.026 0.000 1.413 174 I CB -0.440 37.576 38.000 0.026 0.000 1.073 174 I HN 0.227 nan 8.210 nan 0.000 0.424 175 Q N 0.490 120.328 119.800 0.063 0.000 2.020 175 Q HA -0.078 4.262 4.340 -0.001 0.000 0.198 175 Q C 2.480 178.601 176.000 0.202 0.000 0.974 175 Q CA 1.476 57.372 55.803 0.155 0.000 0.829 175 Q CB -0.156 28.641 28.738 0.098 0.000 0.894 175 Q HN 0.504 nan 8.270 nan 0.000 0.433 176 I N 0.926 121.542 120.570 0.077 0.000 2.226 176 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 176 I C 2.259 178.426 176.117 0.083 0.000 1.100 176 I CA 1.089 62.429 61.300 0.067 0.000 1.374 176 I CB -0.372 37.580 38.000 -0.079 0.000 1.057 176 I HN 0.131 nan 8.210 nan 0.000 0.413 177 K N 0.775 121.196 120.400 0.036 0.000 2.032 177 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 177 K C 1.889 178.512 176.600 0.038 0.000 1.048 177 K CA 1.434 57.734 56.287 0.022 0.000 0.927 177 K CB -0.487 32.025 32.500 0.021 0.000 0.712 177 K HN 0.412 nan 8.250 nan 0.000 0.441 178 N N 0.035 118.771 118.700 0.060 0.000 2.142 178 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 178 N C 1.666 177.161 175.510 -0.026 0.000 1.023 178 N CA 0.955 54.017 53.050 0.020 0.000 0.852 178 N CB -0.241 38.266 38.487 0.033 0.000 0.998 178 N HN 0.288 nan 8.380 nan 0.000 0.424 179 W N 2.172 123.477 121.300 0.010 0.000 2.333 179 W HA -0.189 4.471 4.660 -0.001 0.000 0.316 179 W C 2.190 178.680 176.519 -0.049 0.000 1.215 179 W CA 1.268 58.617 57.345 0.005 0.000 1.278 179 W CB -0.535 29.015 29.460 0.150 0.000 1.154 179 W HN -0.245 nan 8.180 nan 0.000 0.486 180 V N -0.170 119.782 119.914 0.063 0.000 2.343 180 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 180 V C 2.449 178.445 176.094 -0.163 0.000 1.051 180 V CA 2.113 64.403 62.300 -0.016 0.000 1.036 180 V CB -1.324 30.528 31.823 0.049 0.000 0.654 180 V HN 0.335 nan 8.190 nan 0.000 0.451 181 S N 0.483 116.108 115.700 -0.126 0.000 2.356 181 S HA -0.226 4.243 4.470 -0.001 0.000 0.223 181 S C 1.955 176.432 174.600 -0.205 0.000 1.032 181 S CA 1.903 60.037 58.200 -0.110 0.000 1.005 181 S CB -0.442 62.727 63.200 -0.053 0.000 0.867 181 S HN 0.647 nan 8.310 nan 0.000 0.449 182 N N 1.157 119.674 118.700 -0.305 0.000 2.166 182 N HA -0.065 4.675 4.740 -0.001 0.000 0.186 182 N C 1.865 177.076 175.510 -0.499 0.000 1.019 182 N CA 0.867 53.702 53.050 -0.358 0.000 0.856 182 N CB -0.606 37.644 38.487 -0.395 0.000 0.993 182 N HN 0.277 nan 8.380 nan 0.000 0.426 183 R N 1.913 121.948 120.500 -0.776 0.000 2.105 183 R HA 0.044 4.384 4.340 -0.001 0.000 0.239 183 R C 2.001 177.906 176.300 -0.658 0.000 1.135 183 R CA 1.282 56.789 56.100 -0.989 0.000 0.967 183 R CB -0.336 29.058 30.300 -1.510 0.000 0.861 183 R HN 0.252 nan 8.270 nan 0.000 0.442 184 R N -0.467 119.836 120.500 -0.328 0.000 2.066 184 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 184 R C 2.439 178.684 176.300 -0.092 0.000 1.131 184 R CA 1.496 57.554 56.100 -0.070 0.000 0.955 184 R CB -0.473 29.808 30.300 -0.033 0.000 0.851 184 R HN 0.196 nan 8.270 nan 0.000 0.432 185 R N 1.695 122.116 120.500 -0.133 0.000 2.091 185 R HA -0.213 4.126 4.340 -0.001 0.000 0.238 185 R C 2.120 178.350 176.300 -0.117 0.000 1.136 185 R CA 1.996 58.035 56.100 -0.101 0.000 0.959 185 R CB -0.109 30.125 30.300 -0.110 0.000 0.856 185 R HN -0.009 nan 8.270 nan 0.000 0.437 186 K N 1.055 121.340 120.400 -0.191 0.000 1.987 186 K HA -0.253 4.067 4.320 -0.001 0.000 0.216 186 K C 1.941 178.471 176.600 -0.118 0.000 1.051 186 K CA 2.332 58.510 56.287 -0.182 0.000 0.942 186 K CB -0.411 31.919 32.500 -0.284 0.000 0.722 186 K HN 0.175 nan 8.250 nan 0.000 0.444 187 E N 0.471 120.600 120.200 -0.118 0.000 2.114 187 E HA -0.256 4.093 4.350 -0.001 0.000 0.199 187 E C 1.513 178.119 176.600 0.010 0.000 1.008 187 E CA 2.447 58.838 56.400 -0.015 0.000 0.810 187 E CB -0.071 29.688 29.700 0.098 0.000 0.739 187 E HN 0.555 nan 8.360 nan 0.000 0.456 188 K N -1.259 119.144 120.400 0.004 0.000 2.432 188 K HA 0.031 4.350 4.320 -0.001 0.000 0.196 188 K C 1.677 178.276 176.600 -0.001 0.000 1.038 188 K CA 1.384 57.678 56.287 0.012 0.000 0.986 188 K CB 0.213 32.724 32.500 0.019 0.000 0.782 188 K HN 0.017 nan 8.250 nan 0.000 0.485 189 T N 1.263 115.807 114.554 -0.018 0.000 2.983 189 T HA 0.145 4.495 4.350 -0.001 0.000 0.250 189 T C 1.191 175.880 174.700 -0.018 0.000 1.037 189 T CA 0.695 62.782 62.100 -0.021 0.000 1.142 189 T CB -0.147 68.700 68.868 -0.036 0.000 0.876 189 T HN 0.348 nan 8.240 nan 0.000 0.455 190 I N 4.138 124.695 120.570 -0.021 0.000 2.329 190 I HA 0.603 4.772 4.170 -0.001 0.000 0.295 190 I C 0.668 176.784 176.117 -0.002 0.000 1.109 190 I CA -0.791 60.500 61.300 -0.014 0.000 1.297 190 I CB -1.283 36.705 38.000 -0.021 0.000 1.433 190 I HN 0.355 nan 8.210 nan 0.000 0.509 191 T N 2.652 117.206 114.554 0.000 0.000 2.887 191 T HA 0.732 5.081 4.350 -0.001 0.000 0.288 191 T C -0.281 174.423 174.700 0.005 0.000 1.021 191 T CA -0.412 61.691 62.100 0.006 0.000 1.000 191 T CB 1.833 70.704 68.868 0.005 0.000 1.034 191 T HN 1.725 nan 8.240 nan 0.000 0.467 192 I N 1.465 122.040 120.570 0.008 0.000 2.325 192 I HA 0.683 4.852 4.170 -0.001 0.000 0.291 192 I C 0.590 176.710 176.117 0.006 0.000 1.019 192 I CA -0.723 60.582 61.300 0.007 0.000 1.302 192 I CB -0.071 37.935 38.000 0.009 0.000 1.401 192 I HN 0.986 nan 8.210 nan 0.000 0.485 193 A N 9.094 131.916 122.820 0.004 0.000 2.613 193 A HA 0.167 4.487 4.320 -0.001 0.000 0.230 193 A C -1.218 176.368 177.584 0.004 0.000 1.051 193 A CA -0.060 51.980 52.037 0.004 0.000 0.754 193 A CB -0.781 18.220 19.000 0.003 0.000 0.979 193 A HN 0.811 nan 8.150 nan 0.000 0.510 194 P HA -0.250 nan 4.420 nan 0.000 0.215 194 P C 1.121 178.424 177.300 0.004 0.000 1.157 194 P CA 1.767 64.870 63.100 0.004 0.000 0.868 194 P CB -0.118 31.584 31.700 0.004 0.000 0.788 195 E N 0.526 120.728 120.200 0.003 0.000 2.219 195 E HA -0.161 4.188 4.350 -0.001 0.000 0.198 195 E C 2.014 178.616 176.600 0.003 0.000 0.998 195 E CA 1.131 57.533 56.400 0.003 0.000 0.818 195 E CB -0.952 28.749 29.700 0.002 0.000 0.741 195 E HN 0.331 nan 8.360 nan 0.000 0.477 196 L N 0.088 121.313 121.223 0.004 0.000 2.513 196 L HA 0.213 4.553 4.340 -0.001 0.000 0.222 196 L C 2.683 179.555 176.870 0.005 0.000 1.096 196 L CA 0.386 55.228 54.840 0.004 0.000 0.857 196 L CB -0.348 41.714 42.059 0.004 0.000 1.026 196 L HN 0.112 nan 8.230 nan 0.000 0.469 197 A N 1.392 124.215 122.820 0.005 0.000 1.915 197 A HA -0.381 3.938 4.320 -0.001 0.000 0.220 197 A C 2.117 179.704 177.584 0.005 0.000 1.198 197 A CA 2.825 54.866 52.037 0.006 0.000 0.647 197 A CB -1.294 17.709 19.000 0.006 0.000 0.825 197 A HN 0.506 nan 8.150 nan 0.000 0.456 198 D N -0.272 120.131 120.400 0.004 0.000 2.078 198 D HA -0.057 4.583 4.640 -0.001 0.000 0.193 198 D C 1.889 178.191 176.300 0.004 0.000 0.990 198 D CA 1.675 55.678 54.000 0.004 0.000 0.827 198 D CB -0.484 40.318 40.800 0.003 0.000 0.975 198 D HN 0.199 nan 8.370 nan 0.000 0.451 199 L N -0.260 120.965 121.223 0.004 0.000 2.012 199 L HA -0.080 4.260 4.340 -0.001 0.000 0.210 199 L C 2.751 179.624 176.870 0.005 0.000 1.073 199 L CA 1.196 56.039 54.840 0.004 0.000 0.748 199 L CB -1.307 40.755 42.059 0.004 0.000 0.891 199 L HN 0.272 nan 8.230 nan 0.000 0.431 200 L N -0.106 121.120 121.223 0.006 0.000 2.362 200 L HA -0.054 4.286 4.340 -0.001 0.000 0.219 200 L C 2.877 179.751 176.870 0.007 0.000 1.134 200 L CA 1.540 56.384 54.840 0.007 0.000 0.807 200 L CB -1.548 40.516 42.059 0.008 0.000 0.927 200 L HN 0.332 nan 8.230 nan 0.000 0.447 201 S N 0.266 115.970 115.700 0.006 0.000 2.359 201 S HA -0.121 4.349 4.470 -0.001 0.000 0.223 201 S C 1.836 176.439 174.600 0.005 0.000 1.039 201 S CA 1.708 59.911 58.200 0.006 0.000 1.042 201 S CB -1.196 62.007 63.200 0.005 0.000 0.915 201 S HN 0.425 nan 8.310 nan 0.000 0.439 202 G N -0.092 108.711 108.800 0.005 0.000 2.393 202 G HA2 0.419 4.379 3.960 -0.001 0.000 0.151 202 G HA3 0.419 4.379 3.960 -0.001 0.000 0.151 202 G C 0.293 175.196 174.900 0.005 0.000 1.696 202 G CA 1.353 46.455 45.100 0.004 0.000 1.004 202 G HN 1.147 nan 8.290 nan 0.000 0.430 203 E N -1.441 118.761 120.200 0.004 0.000 2.430 203 E HA 0.570 4.920 4.350 -0.001 0.000 0.279 203 E C -2.607 173.996 176.600 0.005 0.000 1.003 203 E CA -1.076 55.327 56.400 0.005 0.000 0.801 203 E CB -0.294 29.408 29.700 0.004 0.000 1.313 203 E HN 0.474 nan 8.360 nan 0.000 0.459 204 P HA 0.185 nan 4.420 nan 0.000 0.127 204 P C -0.331 176.972 177.300 0.004 0.000 0.751 204 P CA 1.636 64.739 63.100 0.005 0.000 1.081 204 P CB -1.528 30.174 31.700 0.005 0.000 1.493 205 L N 0.000 121.226 121.223 0.004 0.000 2.949 205 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 205 L CA 0.000 54.842 54.840 0.004 0.000 0.813 205 L CB 0.000 42.061 42.059 0.004 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502