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 3hgk_1_E DATA FIRST_RESID 124 DATA SEQUENCE GAVAHANSIV QQLVSEGADI SHTRNMLRNA MNGDAVAFSR VEQNIFRQHF DATA SEQUENCE PNMPMHGISR DSELAIELRG ALRRAVH 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.000 124 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 124 G C 0.000 174.947 174.900 0.078 0.000 0.000 124 G CA 0.000 45.133 45.100 0.054 0.000 0.000 125 A N -2.248 120.609 122.820 0.062 0.000 1.570 125 A HA 0.496 4.816 4.320 0.000 0.000 0.212 125 A C 1.985 179.588 177.584 0.031 0.000 1.855 125 A CA 1.617 53.678 52.037 0.041 0.000 1.415 125 A CB -0.396 18.612 19.000 0.013 0.000 1.376 125 A HN 1.263 nan 8.150 nan 0.000 0.370 126 V N 1.063 120.994 119.914 0.027 0.000 2.453 126 V HA -0.081 4.039 4.120 0.000 0.000 0.247 126 V C 2.878 178.989 176.094 0.030 0.000 1.048 126 V CA 2.101 64.413 62.300 0.020 0.000 1.049 126 V CB -1.374 30.459 31.823 0.016 0.000 0.672 126 V HN 0.572 nan 8.190 nan 0.000 0.457 127 A N -0.211 122.633 122.820 0.040 0.000 1.858 127 A HA -0.283 4.038 4.320 0.000 0.000 0.216 127 A C 2.186 179.805 177.584 0.060 0.000 1.190 127 A CA 2.207 54.266 52.037 0.036 0.000 0.617 127 A CB -0.981 18.034 19.000 0.026 0.000 0.827 127 A HN 0.724 nan 8.150 nan 0.000 0.443 128 H N -0.631 118.414 119.070 -0.042 0.000 2.293 128 H HA -0.054 4.502 4.556 0.000 0.000 0.300 128 H C 2.319 177.570 175.328 -0.129 0.000 1.082 128 H CA 1.310 57.314 56.048 -0.073 0.000 1.308 128 H CB -0.068 29.656 29.762 -0.063 0.000 1.375 128 H HN 0.451 nan 8.280 nan 0.000 0.495 129 A N 0.953 123.796 122.820 0.039 0.000 1.948 129 A HA -0.250 4.070 4.320 0.000 0.000 0.220 129 A C 2.135 179.693 177.584 -0.044 0.000 1.177 129 A CA 1.886 53.880 52.037 -0.071 0.000 0.636 129 A CB -0.448 18.521 19.000 -0.051 0.000 0.815 129 A HN 0.588 nan 8.150 nan 0.000 0.449 130 N N 0.201 118.898 118.700 -0.004 0.000 2.244 130 N HA -0.081 4.659 4.740 0.000 0.000 0.183 130 N C 1.857 177.363 175.510 -0.007 0.000 1.016 130 N CA 1.374 54.423 53.050 -0.001 0.000 0.866 130 N CB -0.439 38.053 38.487 0.009 0.000 0.980 130 N HN 0.448 nan 8.380 nan 0.000 0.430 131 S N 1.315 117.010 115.700 -0.008 0.000 2.402 131 S HA -0.061 4.410 4.470 0.000 0.000 0.233 131 S C 2.034 176.619 174.600 -0.025 0.000 1.030 131 S CA 0.849 59.041 58.200 -0.012 0.000 1.003 131 S CB -0.171 63.018 63.200 -0.017 0.000 0.813 131 S HN 0.343 nan 8.310 nan 0.000 0.477 132 I N 0.710 121.220 120.570 -0.100 0.000 2.584 132 I HA -0.035 4.135 4.170 0.000 0.000 0.255 132 I C 1.991 178.102 176.117 -0.010 0.000 1.145 132 I CA 0.467 61.690 61.300 -0.129 0.000 1.462 132 I CB -0.494 37.269 38.000 -0.394 0.000 1.102 132 I HN 0.101 nan 8.210 nan 0.000 0.433 133 V N 0.694 120.608 119.914 -0.001 0.000 2.407 133 V HA -0.247 3.873 4.120 0.000 0.000 0.248 133 V C 2.584 178.704 176.094 0.044 0.000 1.055 133 V CA 1.560 63.884 62.300 0.040 0.000 1.049 133 V CB -0.813 31.030 31.823 0.034 0.000 0.662 133 V HN 0.423 nan 8.190 nan 0.000 0.455 134 Q N 0.238 120.055 119.800 0.029 0.000 2.002 134 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 134 Q C 2.352 178.377 176.000 0.042 0.000 0.988 134 Q CA 2.106 57.927 55.803 0.031 0.000 0.843 134 Q CB -0.566 28.185 28.738 0.021 0.000 0.908 134 Q HN 0.728 nan 8.270 nan 0.000 0.420 135 Q N 0.225 120.055 119.800 0.050 0.000 2.029 135 Q HA -0.202 4.138 4.340 0.000 0.000 0.209 135 Q C 2.396 178.439 176.000 0.072 0.000 0.999 135 Q CA 1.724 57.566 55.803 0.065 0.000 0.857 135 Q CB -0.423 28.372 28.738 0.095 0.000 0.926 135 Q HN 0.304 nan 8.270 nan 0.000 0.415 136 L N -0.159 121.120 121.223 0.093 0.000 1.997 136 L HA -0.274 4.066 4.340 0.000 0.000 0.216 136 L C 2.408 179.320 176.870 0.071 0.000 1.074 136 L CA 1.312 56.214 54.840 0.102 0.000 0.763 136 L CB -0.803 41.338 42.059 0.137 0.000 0.890 136 L HN 0.143 nan 8.230 nan 0.000 0.434 137 V N -0.527 119.422 119.914 0.059 0.000 2.427 137 V HA -0.223 3.897 4.120 0.000 0.000 0.248 137 V C 2.661 178.775 176.094 0.034 0.000 1.051 137 V CA 1.823 64.149 62.300 0.043 0.000 1.048 137 V CB -0.747 31.098 31.823 0.038 0.000 0.666 137 V HN 0.650 nan 8.190 nan 0.000 0.456 138 S N 0.621 116.341 115.700 0.035 0.000 2.402 138 S HA -0.165 4.305 4.470 0.000 0.000 0.229 138 S C 1.532 176.147 174.600 0.026 0.000 1.021 138 S CA 1.335 59.552 58.200 0.027 0.000 0.974 138 S CB -0.413 62.803 63.200 0.026 0.000 0.800 138 S HN 0.736 nan 8.310 nan 0.000 0.484 139 E N 0.723 120.943 120.200 0.033 0.000 2.419 139 E HA 0.347 4.697 4.350 0.000 0.000 0.190 139 E C 1.118 177.733 176.600 0.026 0.000 1.040 139 E CA 0.121 56.539 56.400 0.030 0.000 0.900 139 E CB -0.032 29.691 29.700 0.037 0.000 1.054 139 E HN 0.689 nan 8.360 nan 0.000 0.462 140 G N 1.414 110.229 108.800 0.025 0.000 2.184 140 G HA2 -0.384 3.576 3.960 0.000 0.000 0.264 140 G HA3 -0.384 3.576 3.960 0.000 0.000 0.264 140 G C 0.548 175.460 174.900 0.020 0.000 0.975 140 G CA 0.063 45.173 45.100 0.018 0.000 0.642 140 G HN 0.486 nan 8.290 nan 0.000 0.536 141 A N 0.676 123.517 122.820 0.034 0.000 2.515 141 A HA 0.443 4.763 4.320 0.000 0.000 0.263 141 A C 0.573 178.187 177.584 0.049 0.000 1.096 141 A CA 0.886 52.949 52.037 0.043 0.000 0.769 141 A CB 0.016 19.062 19.000 0.077 0.000 1.040 141 A HN 0.871 nan 8.150 nan 0.000 0.505 142 D N 3.099 123.518 120.400 0.032 0.000 2.383 142 D HA 0.039 4.679 4.640 0.000 0.000 0.275 142 D C 1.276 177.627 176.300 0.085 0.000 1.344 142 D CA 0.281 54.307 54.000 0.043 0.000 0.984 142 D CB -0.158 40.657 40.800 0.024 0.000 1.104 142 D HN 0.506 nan 8.370 nan 0.000 0.524 143 I N 1.307 121.923 120.570 0.077 0.000 2.567 143 I HA -0.200 3.970 4.170 0.000 0.000 0.257 143 I C 1.999 178.165 176.117 0.082 0.000 1.184 143 I CA 0.863 62.220 61.300 0.094 0.000 1.451 143 I CB -0.616 37.429 38.000 0.076 0.000 1.089 143 I HN 0.347 nan 8.210 nan 0.000 0.441 144 S N 1.663 117.397 115.700 0.058 0.000 2.365 144 S HA -0.378 4.092 4.470 0.000 0.000 0.221 144 S C 2.327 176.963 174.600 0.061 0.000 1.037 144 S CA 1.778 59.998 58.200 0.034 0.000 1.060 144 S CB -1.285 61.926 63.200 0.018 0.000 0.974 144 S HN 0.721 nan 8.310 nan 0.000 0.427 145 H N 1.679 120.745 119.070 -0.006 0.000 2.387 145 H HA -0.077 4.480 4.556 0.000 0.000 0.299 145 H C 2.008 177.328 175.328 -0.013 0.000 1.099 145 H CA 2.155 58.192 56.048 -0.019 0.000 1.315 145 H CB -1.037 28.713 29.762 -0.021 0.000 1.380 145 H HN 0.546 nan 8.280 nan 0.000 0.513 146 T N 1.213 115.886 114.554 0.197 0.000 2.699 146 T HA -0.145 4.205 4.350 0.000 0.000 0.268 146 T C 2.229 176.985 174.700 0.094 0.000 1.036 146 T CA 1.410 63.618 62.100 0.180 0.000 1.147 146 T CB -0.104 68.907 68.868 0.239 0.000 0.862 146 T HN 0.400 nan 8.240 nan 0.000 0.446 147 R N 0.980 121.521 120.500 0.069 0.000 2.083 147 R HA -0.093 4.247 4.340 0.000 0.000 0.237 147 R C 2.451 178.725 176.300 -0.044 0.000 1.137 147 R CA 1.643 57.772 56.100 0.048 0.000 0.951 147 R CB -0.450 29.868 30.300 0.030 0.000 0.851 147 R HN 0.372 nan 8.270 nan 0.000 0.434 148 N N 0.136 118.750 118.700 -0.143 0.000 2.091 148 N HA -0.196 4.544 4.740 0.000 0.000 0.193 148 N C 1.607 176.951 175.510 -0.276 0.000 1.021 148 N CA 1.621 54.537 53.050 -0.224 0.000 0.862 148 N CB -0.141 38.144 38.487 -0.337 0.000 1.018 148 N HN 0.123 nan 8.380 nan 0.000 0.429 149 M N -0.328 119.041 119.600 -0.385 0.000 2.123 149 M HA 0.075 4.555 4.480 0.000 0.000 0.263 149 M C 1.984 178.144 176.300 -0.235 0.000 1.069 149 M CA 0.697 55.695 55.300 -0.504 0.000 1.133 149 M CB -1.226 30.775 32.600 -0.997 0.000 1.356 149 M HN 0.151 nan 8.290 nan 0.000 0.415 150 L N 0.374 121.612 121.223 0.025 0.000 2.127 150 L HA -0.180 4.160 4.340 0.000 0.000 0.211 150 L C 2.589 179.503 176.870 0.074 0.000 1.089 150 L CA 1.842 56.817 54.840 0.225 0.000 0.757 150 L CB -0.599 41.660 42.059 0.332 0.000 0.899 150 L HN 0.244 nan 8.230 nan 0.000 0.434 151 R N -0.872 119.628 120.500 0.000 0.000 2.055 151 R HA -0.123 4.217 4.340 0.000 0.000 0.228 151 R C 2.061 178.335 176.300 -0.043 0.000 1.143 151 R CA 1.431 57.519 56.100 -0.021 0.000 0.945 151 R CB -0.219 30.061 30.300 -0.034 0.000 0.841 151 R HN 0.383 nan 8.270 nan 0.000 0.429 152 N N 0.839 119.486 118.700 -0.087 0.000 2.132 152 N HA -0.208 4.532 4.740 0.000 0.000 0.191 152 N C 1.493 176.961 175.510 -0.070 0.000 1.015 152 N CA 1.666 54.657 53.050 -0.098 0.000 0.864 152 N CB -0.420 37.971 38.487 -0.160 0.000 1.006 152 N HN 0.348 nan 8.380 nan 0.000 0.430 153 A N 0.497 123.286 122.820 -0.052 0.000 1.877 153 A HA -0.066 4.254 4.320 0.000 0.000 0.216 153 A C 2.207 179.795 177.584 0.006 0.000 1.186 153 A CA 1.420 53.464 52.037 0.012 0.000 0.620 153 A CB -0.392 18.686 19.000 0.130 0.000 0.822 153 A HN 0.216 nan 8.150 nan 0.000 0.443 154 M N -0.550 119.046 119.600 -0.006 0.000 2.287 154 M HA -0.046 4.435 4.480 0.000 0.000 0.266 154 M C 1.662 177.950 176.300 -0.019 0.000 1.079 154 M CA 0.760 56.047 55.300 -0.021 0.000 1.146 154 M CB -0.334 32.250 32.600 -0.027 0.000 1.374 154 M HN 0.331 nan 8.290 nan 0.000 0.435 155 N N 0.504 119.192 118.700 -0.020 0.000 2.166 155 N HA -0.086 4.654 4.740 0.000 0.000 0.186 155 N C 1.349 176.849 175.510 -0.017 0.000 1.019 155 N CA 1.746 54.784 53.050 -0.020 0.000 0.856 155 N CB -0.204 38.268 38.487 -0.025 0.000 0.993 155 N HN 0.552 nan 8.380 nan 0.000 0.426 156 G N 0.323 109.113 108.800 -0.017 0.000 2.138 156 G HA2 -0.169 3.792 3.960 0.000 0.000 0.193 156 G HA3 -0.169 3.792 3.960 0.000 0.000 0.193 156 G C -0.674 174.217 174.900 -0.016 0.000 0.998 156 G CA -0.214 44.880 45.100 -0.010 0.000 0.668 156 G HN 0.224 nan 8.290 nan 0.000 0.516 157 D N 0.442 120.825 120.400 -0.029 0.000 2.312 157 D HA 0.558 5.198 4.640 0.000 0.000 0.248 157 D C 0.991 177.262 176.300 -0.049 0.000 1.086 157 D CA 0.483 54.460 54.000 -0.039 0.000 0.948 157 D CB 1.256 42.026 40.800 -0.050 0.000 1.162 157 D HN 0.638 nan 8.370 nan 0.000 0.446 158 A N 1.184 123.976 122.820 -0.047 0.000 2.524 158 A HA 0.232 4.553 4.320 0.000 0.000 0.271 158 A C 0.663 178.190 177.584 -0.094 0.000 1.097 158 A CA -0.250 51.757 52.037 -0.051 0.000 0.791 158 A CB -0.674 18.302 19.000 -0.040 0.000 1.028 158 A HN 0.361 nan 8.150 nan 0.000 0.518 159 V N 0.378 120.224 119.914 -0.112 0.000 3.036 159 V HA 0.814 4.934 4.120 0.000 0.000 0.308 159 V C 0.443 176.417 176.094 -0.199 0.000 1.070 159 V CA -0.135 62.023 62.300 -0.237 0.000 1.056 159 V CB 1.521 33.165 31.823 -0.299 0.000 1.084 159 V HN 1.674 nan 8.190 nan 0.000 0.471 160 A N 2.720 125.360 122.820 -0.301 0.000 3.422 160 A HA 0.626 4.947 4.320 0.000 0.000 0.271 160 A C -0.627 176.901 177.584 -0.093 0.000 1.104 160 A CA -0.434 51.526 52.037 -0.128 0.000 0.899 160 A CB -0.386 18.579 19.000 -0.059 0.000 1.309 160 A HN 0.686 nan 8.150 nan 0.000 0.580 161 F N 1.631 121.579 119.950 -0.004 0.000 2.545 161 F HA 0.336 4.863 4.527 0.000 0.000 0.348 161 F C 1.581 177.377 175.800 -0.007 0.000 1.163 161 F CA 1.067 59.055 58.000 -0.021 0.000 1.331 161 F CB 0.922 39.856 39.000 -0.111 0.000 1.138 161 F HN 0.520 nan 8.300 nan 0.000 0.602 162 S N 2.249 118.075 115.700 0.210 0.000 2.669 162 S HA 0.390 4.860 4.470 0.000 0.000 0.270 162 S C 1.150 175.786 174.600 0.061 0.000 1.225 162 S CA -0.788 57.451 58.200 0.065 0.000 0.991 162 S CB 1.210 64.392 63.200 -0.029 0.000 0.987 162 S HN 0.663 nan 8.310 nan 0.000 0.552 163 R N 0.033 120.547 120.500 0.025 0.000 2.091 163 R HA -0.076 4.264 4.340 0.000 0.000 0.238 163 R C 2.090 178.394 176.300 0.007 0.000 1.136 163 R CA 1.674 57.783 56.100 0.015 0.000 0.959 163 R CB -1.034 29.270 30.300 0.006 0.000 0.856 163 R HN 0.596 nan 8.270 nan 0.000 0.437 164 V N 1.094 121.013 119.914 0.009 0.000 2.214 164 V HA -0.283 3.837 4.120 0.000 0.000 0.245 164 V C 1.971 178.074 176.094 0.015 0.000 1.047 164 V CA 2.120 64.429 62.300 0.015 0.000 0.998 164 V CB -0.579 31.255 31.823 0.018 0.000 0.633 164 V HN 0.364 nan 8.190 nan 0.000 0.446 165 E N -0.194 120.015 120.200 0.016 0.000 2.097 165 E HA -0.323 4.027 4.350 0.000 0.000 0.196 165 E C 2.289 178.726 176.600 -0.273 0.000 1.000 165 E CA 1.681 58.052 56.400 -0.049 0.000 0.804 165 E CB -0.222 29.517 29.700 0.064 0.000 0.740 165 E HN 0.688 nan 8.360 nan 0.000 0.454 166 Q N 0.791 120.457 119.800 -0.223 0.000 2.020 166 Q HA -0.214 4.127 4.340 0.000 0.000 0.202 166 Q C 2.171 178.080 176.000 -0.151 0.000 0.982 166 Q CA 1.358 56.968 55.803 -0.322 0.000 0.838 166 Q CB -0.050 28.634 28.738 -0.090 0.000 0.899 166 Q HN 0.170 nan 8.270 nan 0.000 0.423 167 N N 0.330 118.996 118.700 -0.057 0.000 2.188 167 N HA -0.119 4.621 4.740 0.000 0.000 0.184 167 N C 1.888 177.401 175.510 0.006 0.000 1.018 167 N CA 1.136 54.172 53.050 -0.022 0.000 0.858 167 N CB -0.093 38.385 38.487 -0.014 0.000 0.989 167 N HN 0.352 nan 8.380 nan 0.000 0.426 168 I N -0.164 120.440 120.570 0.056 0.000 2.163 168 I HA -0.281 3.889 4.170 0.000 0.000 0.243 168 I C 1.879 178.132 176.117 0.227 0.000 1.085 168 I CA 1.173 62.561 61.300 0.147 0.000 1.347 168 I CB -0.443 37.693 38.000 0.226 0.000 1.044 168 I HN 0.063 nan 8.210 nan 0.000 0.408 169 F N 0.478 120.363 119.950 -0.109 0.000 2.186 169 F HA -0.142 4.385 4.527 0.001 0.000 0.299 169 F C 2.799 178.554 175.800 -0.075 0.000 1.090 169 F CA 0.726 58.674 58.000 -0.086 0.000 1.307 169 F CB -0.187 38.674 39.000 -0.232 0.000 1.019 169 F HN -0.093 nan 8.300 nan 0.000 0.489 170 R N 0.650 121.197 120.500 0.079 0.000 2.152 170 R HA -0.184 4.156 4.340 0.000 0.000 0.232 170 R C 1.976 178.229 176.300 -0.078 0.000 1.117 170 R CA 1.304 57.414 56.100 0.017 0.000 0.981 170 R CB -0.149 30.147 30.300 -0.007 0.000 0.870 170 R HN 0.423 nan 8.270 nan 0.000 0.451 171 Q N -1.262 118.436 119.800 -0.170 0.000 2.084 171 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 171 Q C 1.635 177.345 176.000 -0.483 0.000 0.978 171 Q CA 1.264 56.857 55.803 -0.349 0.000 0.844 171 Q CB -0.001 28.434 28.738 -0.505 0.000 0.898 171 Q HN 0.593 nan 8.270 nan 0.000 0.426 172 H N -1.514 117.356 119.070 -0.334 0.000 2.516 172 H HA 0.087 4.644 4.556 0.000 0.000 0.284 172 H C -0.024 174.930 175.328 -0.623 0.000 0.999 172 H CA 0.410 56.134 56.048 -0.539 0.000 1.303 172 H CB 0.475 29.720 29.762 -0.862 0.000 1.452 172 H HN 0.099 nan 8.280 nan 0.000 0.530 173 F N 2.926 122.880 119.950 0.007 0.000 2.307 173 F HA 0.286 4.813 4.527 0.000 0.000 0.369 173 F C -1.608 174.183 175.800 -0.015 0.000 1.076 173 F CA -3.177 54.817 58.000 -0.011 0.000 1.149 173 F CB 1.006 39.996 39.000 -0.016 0.000 1.410 173 F HN -0.061 nan 8.300 nan 0.000 0.481 174 P HA -0.163 nan 4.420 nan 0.000 0.214 174 P C 0.428 177.730 177.300 0.003 0.000 1.162 174 P CA 1.534 64.647 63.100 0.023 0.000 0.879 174 P CB 0.281 31.985 31.700 0.007 0.000 0.786 175 N N -0.674 118.014 118.700 -0.020 0.000 2.485 175 N HA 0.079 4.819 4.740 0.000 0.000 0.199 175 N C 1.721 177.151 175.510 -0.132 0.000 1.236 175 N CA -0.220 52.718 53.050 -0.187 0.000 0.852 175 N CB -0.514 37.738 38.487 -0.391 0.000 1.018 175 N HN 0.117 nan 8.380 nan 0.000 0.457 176 M N 1.350 120.964 119.600 0.023 0.000 2.144 176 M HA -0.101 4.379 4.480 0.000 0.000 0.260 176 M C -1.119 175.209 176.300 0.047 0.000 1.067 176 M CA 1.835 57.184 55.300 0.082 0.000 1.095 176 M CB -0.584 32.119 32.600 0.170 0.000 1.365 176 M HN 0.020 nan 8.290 nan 0.000 0.406 177 P HA -0.176 nan 4.420 nan 0.000 0.215 177 P C 1.444 178.751 177.300 0.012 0.000 1.157 177 P CA 1.544 64.653 63.100 0.015 0.000 0.874 177 P CB -0.111 31.584 31.700 -0.008 0.000 0.790 178 M N -2.361 117.210 119.600 -0.047 0.000 2.384 178 M HA 0.027 4.508 4.480 0.000 0.000 0.258 178 M C 2.286 178.671 176.300 0.141 0.000 1.130 178 M CA 1.721 57.025 55.300 0.006 0.000 1.187 178 M CB -1.585 30.971 32.600 -0.073 0.000 1.307 178 M HN 0.129 nan 8.290 nan 0.000 0.468 179 H N -0.055 119.036 119.070 0.036 0.000 2.320 179 H HA 0.345 4.901 4.556 0.000 0.000 0.309 179 H C 0.826 176.166 175.328 0.020 0.000 1.057 179 H CA 0.011 56.073 56.048 0.025 0.000 1.374 179 H CB -0.339 29.437 29.762 0.023 0.000 1.421 179 H HN 0.474 nan 8.280 nan 0.000 0.532 180 G N 1.952 110.826 108.800 0.124 0.000 3.068 180 G HA2 -0.266 3.694 3.960 0.000 0.000 0.685 180 G HA3 -0.266 3.694 3.960 0.000 0.000 0.685 180 G C -0.098 174.793 174.900 -0.016 0.000 1.142 180 G CA -0.088 45.050 45.100 0.062 0.000 0.977 180 G HN 0.556 nan 8.290 nan 0.000 0.567 181 I N 0.644 121.110 120.570 -0.173 0.000 2.728 181 I HA -0.234 3.937 4.170 0.000 0.000 0.127 181 I C 1.348 177.372 176.117 -0.156 0.000 0.882 181 I CA 1.142 62.243 61.300 -0.332 0.000 2.784 181 I CB -1.000 36.814 38.000 -0.309 0.000 0.549 181 I HN 0.821 nan 8.210 nan 0.000 0.352 182 S N 4.922 120.540 115.700 -0.137 0.000 2.641 182 S HA 0.243 4.714 4.470 0.000 0.000 0.261 182 S C 1.395 175.951 174.600 -0.073 0.000 1.257 182 S CA 0.015 58.173 58.200 -0.071 0.000 0.983 182 S CB 1.409 64.582 63.200 -0.044 0.000 0.990 182 S HN 0.733 nan 8.310 nan 0.000 0.572 183 R N 0.093 120.566 120.500 -0.045 0.000 2.062 183 R HA 0.027 4.367 4.340 0.000 0.000 0.226 183 R C 0.644 176.923 176.300 -0.035 0.000 1.125 183 R CA 1.670 57.748 56.100 -0.037 0.000 0.966 183 R CB -0.471 29.814 30.300 -0.024 0.000 0.861 183 R HN 0.628 nan 8.270 nan 0.000 0.433 184 D N 0.700 121.083 120.400 -0.028 0.000 2.340 184 D HA -0.017 4.623 4.640 0.000 0.000 0.220 184 D C -0.109 176.179 176.300 -0.020 0.000 1.039 184 D CA 0.311 54.299 54.000 -0.020 0.000 0.866 184 D CB 0.368 41.160 40.800 -0.014 0.000 0.913 184 D HN 0.068 nan 8.370 nan 0.000 0.523 185 S N 1.207 116.887 115.700 -0.035 0.000 2.507 185 S HA -0.068 4.403 4.470 0.000 0.000 0.299 185 S C 1.406 175.995 174.600 -0.018 0.000 1.214 185 S CA -0.233 57.950 58.200 -0.029 0.000 1.137 185 S CB 0.563 63.719 63.200 -0.073 0.000 1.009 185 S HN 0.161 nan 8.310 nan 0.000 0.512 186 E N 3.815 124.015 120.200 0.000 0.000 2.068 186 E HA -0.255 4.095 4.350 0.000 0.000 0.207 186 E C 1.722 178.321 176.600 -0.001 0.000 1.032 186 E CA 1.829 58.230 56.400 0.001 0.000 0.839 186 E CB -0.206 29.498 29.700 0.008 0.000 0.758 186 E HN 0.714 nan 8.360 nan 0.000 0.457 187 L N 0.657 121.886 121.223 0.010 0.000 2.079 187 L HA -0.120 4.220 4.340 0.000 0.000 0.210 187 L C 2.281 179.182 176.870 0.050 0.000 1.081 187 L CA 2.210 57.048 54.840 -0.003 0.000 0.752 187 L CB -0.895 41.150 42.059 -0.024 0.000 0.896 187 L HN 0.280 nan 8.230 nan 0.000 0.433 188 A N -0.256 122.586 122.820 0.037 0.000 1.883 188 A HA -0.213 4.107 4.320 0.000 0.000 0.217 188 A C 2.222 179.793 177.584 -0.022 0.000 1.186 188 A CA 2.231 54.230 52.037 -0.063 0.000 0.624 188 A CB -0.859 18.000 19.000 -0.236 0.000 0.822 188 A HN 0.498 nan 8.150 nan 0.000 0.444 189 I N -0.520 120.037 120.570 -0.021 0.000 2.113 189 I HA -0.235 3.936 4.170 0.000 0.000 0.238 189 I C 2.510 178.629 176.117 0.002 0.000 1.070 189 I CA 1.470 62.765 61.300 -0.009 0.000 1.332 189 I CB -0.575 37.419 38.000 -0.009 0.000 1.044 189 I HN 0.252 nan 8.210 nan 0.000 0.402 190 E N 0.725 120.924 120.200 -0.001 0.000 2.086 190 E HA -0.276 4.075 4.350 0.000 0.000 0.200 190 E C 2.194 178.796 176.600 0.003 0.000 1.012 190 E CA 1.467 57.866 56.400 -0.001 0.000 0.812 190 E CB -0.573 29.121 29.700 -0.011 0.000 0.743 190 E HN 0.328 nan 8.360 nan 0.000 0.453 191 L N 1.415 122.637 121.223 -0.002 0.000 2.012 191 L HA -0.190 4.150 4.340 0.000 0.000 0.210 191 L C 2.567 179.462 176.870 0.042 0.000 1.073 191 L CA 1.835 56.679 54.840 0.007 0.000 0.748 191 L CB -0.418 41.647 42.059 0.009 0.000 0.891 191 L HN 0.000 nan 8.230 nan 0.000 0.431 192 R N -0.966 119.561 120.500 0.045 0.000 2.105 192 R HA -0.155 4.185 4.340 0.000 0.000 0.239 192 R C 2.056 178.385 176.300 0.050 0.000 1.135 192 R CA 1.445 57.578 56.100 0.054 0.000 0.967 192 R CB -0.600 29.722 30.300 0.038 0.000 0.861 192 R HN 0.577 nan 8.270 nan 0.000 0.442 193 G N -0.294 108.529 108.800 0.038 0.000 2.404 193 G HA2 -0.179 3.781 3.960 0.000 0.000 0.213 193 G HA3 -0.179 3.781 3.960 0.000 0.000 0.213 193 G C 1.511 176.438 174.900 0.046 0.000 1.189 193 G CA 0.550 45.674 45.100 0.040 0.000 0.796 193 G HN 0.431 nan 8.290 nan 0.000 0.532 194 A N 0.198 123.039 122.820 0.035 0.000 1.997 194 A HA -0.032 4.289 4.320 0.000 0.000 0.221 194 A C 2.360 179.972 177.584 0.047 0.000 1.172 194 A CA 1.652 53.709 52.037 0.034 0.000 0.645 194 A CB -0.342 18.668 19.000 0.016 0.000 0.813 194 A HN 0.329 nan 8.150 nan 0.000 0.454 195 L N -1.323 119.935 121.223 0.059 0.000 2.071 195 L HA 0.026 4.366 4.340 0.000 0.000 0.201 195 L C 2.515 179.425 176.870 0.067 0.000 1.076 195 L CA 1.833 56.714 54.840 0.070 0.000 0.755 195 L CB -0.695 41.420 42.059 0.093 0.000 0.915 195 L HN 0.447 nan 8.230 nan 0.000 0.445 196 R N -0.140 120.404 120.500 0.073 0.000 2.159 196 R HA -0.274 4.066 4.340 0.000 0.000 0.249 196 R C 2.439 178.841 176.300 0.171 0.000 1.136 196 R CA 2.190 58.349 56.100 0.098 0.000 0.951 196 R CB -0.206 30.155 30.300 0.101 0.000 0.876 196 R HN 0.261 nan 8.270 nan 0.000 0.440 197 R N -0.410 120.175 120.500 0.141 0.000 2.082 197 R HA -0.128 4.213 4.340 0.000 0.000 0.234 197 R C 2.439 178.825 176.300 0.144 0.000 1.136 197 R CA 1.560 57.752 56.100 0.153 0.000 0.935 197 R CB -0.574 29.775 30.300 0.081 0.000 0.842 197 R HN 0.351 nan 8.270 nan 0.000 0.430 198 A N 0.887 123.759 122.820 0.086 0.000 1.958 198 A HA -0.166 4.154 4.320 0.000 0.000 0.221 198 A C 2.359 179.968 177.584 0.041 0.000 1.178 198 A CA 1.808 53.881 52.037 0.061 0.000 0.642 198 A CB -0.695 18.334 19.000 0.049 0.000 0.816 198 A HN 0.170 nan 8.150 nan 0.000 0.453 199 V N 0.301 120.219 119.914 0.006 0.000 2.568 199 V HA -0.163 3.958 4.120 0.000 0.000 0.253 199 V C 1.426 177.420 176.094 -0.167 0.000 1.072 199 V CA 1.310 63.552 62.300 -0.097 0.000 1.084 199 V CB -1.088 30.630 31.823 -0.176 0.000 0.676 199 V HN 0.609 nan 8.190 nan 0.000 0.469 200 H N 0.000 119.083 119.070 0.021 0.000 0.000 200 H HA 0.000 4.556 4.556 0.000 0.000 0.000 200 H CA 0.000 56.058 56.048 0.017 0.000 0.000 200 H CB 0.000 29.770 29.762 0.014 0.000 0.000 200 H HN 0.000 nan 8.280 nan 0.000 0.000