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_G 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 0.000 174.935 174.900 0.058 0.000 0.000 124 G CA 0.000 45.131 45.100 0.052 0.000 0.000 125 A N 0.801 123.644 122.820 0.038 0.000 1.773 125 A HA 0.504 4.824 4.320 -0.000 0.000 0.210 125 A C 1.911 179.501 177.584 0.010 0.000 1.775 125 A CA 1.337 53.380 52.037 0.010 0.000 1.157 125 A CB -0.221 18.777 19.000 -0.002 0.000 1.119 125 A HN 1.247 nan 8.150 nan 0.000 0.501 126 V N 0.837 120.759 119.914 0.013 0.000 2.719 126 V HA 0.031 4.151 4.120 -0.000 0.000 0.252 126 V C 2.743 178.848 176.094 0.018 0.000 1.065 126 V CA 1.611 63.917 62.300 0.011 0.000 1.086 126 V CB -1.193 30.636 31.823 0.009 0.000 0.700 126 V HN 0.551 nan 8.190 nan 0.000 0.467 127 A N 0.446 123.281 122.820 0.025 0.000 1.835 127 A HA -0.292 4.028 4.320 -0.000 0.000 0.215 127 A C 2.173 179.777 177.584 0.034 0.000 1.199 127 A CA 2.291 54.340 52.037 0.020 0.000 0.615 127 A CB -1.089 17.921 19.000 0.016 0.000 0.838 127 A HN 0.684 nan 8.150 nan 0.000 0.444 128 H N -0.587 118.441 119.070 -0.069 0.000 2.319 128 H HA -0.096 4.460 4.556 -0.000 0.000 0.297 128 H C 2.292 177.520 175.328 -0.168 0.000 1.097 128 H CA 1.634 57.613 56.048 -0.115 0.000 1.285 128 H CB -0.109 29.584 29.762 -0.114 0.000 1.368 128 H HN 0.456 nan 8.280 nan 0.000 0.495 129 A N 0.931 123.785 122.820 0.057 0.000 1.917 129 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 129 A C 2.178 179.743 177.584 -0.031 0.000 1.182 129 A CA 1.951 53.966 52.037 -0.037 0.000 0.633 129 A CB -0.511 18.470 19.000 -0.032 0.000 0.819 129 A HN 0.595 nan 8.150 nan 0.000 0.448 130 N N 0.280 118.973 118.700 -0.010 0.000 2.244 130 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 130 N C 1.903 177.397 175.510 -0.026 0.000 1.016 130 N CA 1.423 54.467 53.050 -0.011 0.000 0.866 130 N CB -0.465 38.021 38.487 -0.003 0.000 0.980 130 N HN 0.484 nan 8.380 nan 0.000 0.430 131 S N 1.441 117.112 115.700 -0.048 0.000 2.374 131 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 131 S C 2.078 176.636 174.600 -0.071 0.000 1.037 131 S CA 0.906 59.063 58.200 -0.071 0.000 1.024 131 S CB -0.251 62.868 63.200 -0.136 0.000 0.861 131 S HN 0.344 nan 8.310 nan 0.000 0.456 132 I N 1.219 121.713 120.570 -0.127 0.000 2.439 132 I HA -0.065 4.105 4.170 -0.000 0.000 0.251 132 I C 1.991 178.098 176.117 -0.017 0.000 1.139 132 I CA 0.593 61.811 61.300 -0.137 0.000 1.438 132 I CB -0.571 37.229 38.000 -0.335 0.000 1.085 132 I HN 0.118 nan 8.210 nan 0.000 0.427 133 V N 0.462 120.373 119.914 -0.005 0.000 2.515 133 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 133 V C 2.540 178.659 176.094 0.040 0.000 1.058 133 V CA 1.395 63.717 62.300 0.037 0.000 1.064 133 V CB -0.817 31.026 31.823 0.033 0.000 0.675 133 V HN 0.408 nan 8.190 nan 0.000 0.461 134 Q N 0.468 120.281 119.800 0.022 0.000 1.975 134 Q HA -0.260 4.080 4.340 -0.000 0.000 0.205 134 Q C 2.348 178.371 176.000 0.038 0.000 0.990 134 Q CA 2.061 57.878 55.803 0.023 0.000 0.845 134 Q CB -0.595 28.148 28.738 0.009 0.000 0.913 134 Q HN 0.720 nan 8.270 nan 0.000 0.420 135 Q N 0.309 120.135 119.800 0.044 0.000 2.062 135 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 135 Q C 2.389 178.437 176.000 0.080 0.000 0.996 135 Q CA 1.591 57.433 55.803 0.064 0.000 0.859 135 Q CB -0.396 28.397 28.738 0.091 0.000 0.920 135 Q HN 0.295 nan 8.270 nan 0.000 0.415 136 L N -0.224 121.060 121.223 0.101 0.000 1.990 136 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 136 L C 2.362 179.286 176.870 0.089 0.000 1.072 136 L CA 1.209 56.122 54.840 0.122 0.000 0.755 136 L CB -0.637 41.516 42.059 0.156 0.000 0.889 136 L HN 0.140 nan 8.230 nan 0.000 0.432 137 V N -0.708 119.249 119.914 0.071 0.000 2.548 137 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 137 V C 2.630 178.750 176.094 0.044 0.000 1.055 137 V CA 1.650 63.982 62.300 0.054 0.000 1.065 137 V CB -0.585 31.265 31.823 0.045 0.000 0.681 137 V HN 0.628 nan 8.190 nan 0.000 0.462 138 S N 0.845 116.570 115.700 0.042 0.000 2.383 138 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 138 S C 1.469 176.090 174.600 0.035 0.000 1.026 138 S CA 1.295 59.515 58.200 0.034 0.000 0.981 138 S CB -0.416 62.802 63.200 0.030 0.000 0.818 138 S HN 0.717 nan 8.310 nan 0.000 0.472 139 E N 0.942 121.169 120.200 0.045 0.000 2.370 139 E HA 0.372 4.722 4.350 -0.000 0.000 0.194 139 E C 1.106 177.733 176.600 0.044 0.000 1.057 139 E CA 0.094 56.520 56.400 0.044 0.000 1.011 139 E CB -0.232 29.500 29.700 0.053 0.000 1.132 139 E HN 0.676 nan 8.360 nan 0.000 0.450 140 G N 1.368 110.192 108.800 0.041 0.000 2.228 140 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.270 140 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.270 140 G C 0.625 175.551 174.900 0.044 0.000 0.976 140 G CA 0.196 45.317 45.100 0.036 0.000 0.636 140 G HN 0.546 nan 8.290 nan 0.000 0.542 141 A N 0.567 123.425 122.820 0.063 0.000 2.561 141 A HA 0.401 4.721 4.320 -0.000 0.000 0.251 141 A C 0.593 178.229 177.584 0.086 0.000 1.062 141 A CA 0.978 53.066 52.037 0.084 0.000 0.761 141 A CB 0.039 19.114 19.000 0.125 0.000 0.986 141 A HN 0.835 nan 8.150 nan 0.000 0.510 142 D N 3.008 123.454 120.400 0.076 0.000 2.359 142 D HA 0.090 4.729 4.640 -0.000 0.000 0.273 142 D C 1.286 177.658 176.300 0.122 0.000 1.362 142 D CA 0.248 54.294 54.000 0.078 0.000 1.010 142 D CB -0.231 40.601 40.800 0.053 0.000 1.090 142 D HN 0.492 nan 8.370 nan 0.000 0.521 143 I N 1.319 121.949 120.570 0.101 0.000 2.335 143 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 143 I C 2.046 178.215 176.117 0.087 0.000 1.129 143 I CA 1.094 62.459 61.300 0.108 0.000 1.402 143 I CB -0.669 37.382 38.000 0.085 0.000 1.069 143 I HN 0.341 nan 8.210 nan 0.000 0.424 144 S N 1.241 116.979 115.700 0.063 0.000 2.359 144 S HA -0.380 4.090 4.470 -0.000 0.000 0.223 144 S C 2.311 176.945 174.600 0.058 0.000 1.039 144 S CA 1.785 60.007 58.200 0.037 0.000 1.042 144 S CB -1.334 61.879 63.200 0.023 0.000 0.915 144 S HN 0.747 nan 8.310 nan 0.000 0.439 145 H N 1.501 120.573 119.070 0.003 0.000 2.389 145 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 145 H C 1.942 177.270 175.328 0.001 0.000 1.081 145 H CA 1.943 57.986 56.048 -0.008 0.000 1.345 145 H CB -0.836 28.919 29.762 -0.010 0.000 1.393 145 H HN 0.525 nan 8.280 nan 0.000 0.520 146 T N 1.111 115.707 114.554 0.070 0.000 2.737 146 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 146 T C 2.185 176.899 174.700 0.023 0.000 1.040 146 T CA 1.315 63.462 62.100 0.079 0.000 1.142 146 T CB -0.117 68.895 68.868 0.240 0.000 0.861 146 T HN 0.387 nan 8.240 nan 0.000 0.456 147 R N 0.931 121.443 120.500 0.021 0.000 2.073 147 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 147 R C 2.443 178.693 176.300 -0.082 0.000 1.134 147 R CA 1.440 57.546 56.100 0.010 0.000 0.952 147 R CB -0.373 29.932 30.300 0.008 0.000 0.850 147 R HN 0.367 nan 8.270 nan 0.000 0.433 148 N N 0.271 118.870 118.700 -0.169 0.000 2.091 148 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 148 N C 1.618 176.953 175.510 -0.292 0.000 1.021 148 N CA 1.506 54.421 53.050 -0.225 0.000 0.862 148 N CB -0.159 38.158 38.487 -0.284 0.000 1.018 148 N HN 0.153 nan 8.380 nan 0.000 0.429 149 M N -0.088 119.259 119.600 -0.422 0.000 2.160 149 M HA 0.065 4.545 4.480 -0.000 0.000 0.264 149 M C 2.064 178.174 176.300 -0.317 0.000 1.073 149 M CA 0.597 55.576 55.300 -0.534 0.000 1.142 149 M CB -1.219 30.814 32.600 -0.945 0.000 1.358 149 M HN 0.115 nan 8.290 nan 0.000 0.422 150 L N 0.396 121.573 121.223 -0.078 0.000 2.127 150 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 150 L C 2.580 179.451 176.870 0.002 0.000 1.089 150 L CA 1.853 56.756 54.840 0.104 0.000 0.757 150 L CB -0.595 41.609 42.059 0.241 0.000 0.899 150 L HN 0.233 nan 8.230 nan 0.000 0.434 151 R N -0.814 119.660 120.500 -0.044 0.000 2.057 151 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 151 R C 2.059 178.315 176.300 -0.073 0.000 1.136 151 R CA 1.480 57.550 56.100 -0.049 0.000 0.952 151 R CB -0.213 30.056 30.300 -0.051 0.000 0.848 151 R HN 0.394 nan 8.270 nan 0.000 0.430 152 N N 0.668 119.297 118.700 -0.119 0.000 2.192 152 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 152 N C 1.425 176.866 175.510 -0.115 0.000 1.013 152 N CA 1.555 54.526 53.050 -0.131 0.000 0.863 152 N CB -0.324 38.046 38.487 -0.194 0.000 0.990 152 N HN 0.335 nan 8.380 nan 0.000 0.430 153 A N 0.460 123.211 122.820 -0.115 0.000 1.855 153 A HA -0.036 4.283 4.320 -0.000 0.000 0.215 153 A C 2.162 179.723 177.584 -0.037 0.000 1.191 153 A CA 1.300 53.299 52.037 -0.063 0.000 0.613 153 A CB -0.389 18.613 19.000 0.002 0.000 0.829 153 A HN 0.202 nan 8.150 nan 0.000 0.442 154 M N -0.144 119.435 119.600 -0.036 0.000 2.349 154 M HA -0.037 4.443 4.480 -0.000 0.000 0.266 154 M C 1.449 177.733 176.300 -0.026 0.000 1.076 154 M CA 0.624 55.905 55.300 -0.031 0.000 1.126 154 M CB -0.249 32.334 32.600 -0.030 0.000 1.392 154 M HN 0.360 nan 8.290 nan 0.000 0.440 155 N N 0.399 119.081 118.700 -0.031 0.000 2.244 155 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 155 N C 1.357 176.852 175.510 -0.025 0.000 1.016 155 N CA 1.543 54.577 53.050 -0.027 0.000 0.866 155 N CB -0.030 38.438 38.487 -0.033 0.000 0.980 155 N HN 0.522 nan 8.380 nan 0.000 0.430 156 G N 0.803 109.586 108.800 -0.029 0.000 2.134 156 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.209 156 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.209 156 G C -0.501 174.381 174.900 -0.030 0.000 0.993 156 G CA -0.196 44.890 45.100 -0.023 0.000 0.669 156 G HN 0.222 nan 8.290 nan 0.000 0.519 157 D N 0.285 120.658 120.400 -0.045 0.000 2.383 157 D HA 0.533 5.172 4.640 -0.000 0.000 0.248 157 D C 1.016 177.276 176.300 -0.067 0.000 1.170 157 D CA 0.532 54.501 54.000 -0.053 0.000 0.977 157 D CB 0.990 41.753 40.800 -0.062 0.000 1.120 157 D HN 0.616 nan 8.370 nan 0.000 0.481 158 A N 1.104 123.886 122.820 -0.063 0.000 2.500 158 A HA 0.281 4.601 4.320 -0.000 0.000 0.285 158 A C 0.651 178.167 177.584 -0.113 0.000 1.183 158 A CA -0.449 51.547 52.037 -0.068 0.000 0.851 158 A CB -0.774 18.196 19.000 -0.049 0.000 1.091 158 A HN 0.343 nan 8.150 nan 0.000 0.521 159 V N 0.286 120.113 119.914 -0.145 0.000 3.003 159 V HA 0.711 4.831 4.120 -0.000 0.000 0.305 159 V C 0.539 176.502 176.094 -0.219 0.000 1.078 159 V CA -0.010 62.124 62.300 -0.277 0.000 1.083 159 V CB 1.327 32.910 31.823 -0.401 0.000 1.039 159 V HN 1.526 nan 8.190 nan 0.000 0.481 160 A N 2.776 125.417 122.820 -0.299 0.000 3.453 160 A HA 0.610 4.930 4.320 -0.000 0.000 0.262 160 A C -0.513 177.019 177.584 -0.087 0.000 1.026 160 A CA -0.461 51.501 52.037 -0.125 0.000 0.938 160 A CB -0.420 18.548 19.000 -0.054 0.000 1.246 160 A HN 0.678 nan 8.150 nan 0.000 0.546 161 F N 1.720 121.646 119.950 -0.041 0.000 2.595 161 F HA 0.266 4.793 4.527 -0.000 0.000 0.359 161 F C 1.581 177.379 175.800 -0.003 0.000 1.147 161 F CA 1.210 59.176 58.000 -0.057 0.000 1.341 161 F CB 0.819 39.730 39.000 -0.149 0.000 1.104 161 F HN 0.507 nan 8.300 nan 0.000 0.603 162 S N 2.969 118.821 115.700 0.254 0.000 2.632 162 S HA 0.380 4.850 4.470 -0.000 0.000 0.271 162 S C 1.163 175.819 174.600 0.093 0.000 1.260 162 S CA -0.822 57.448 58.200 0.117 0.000 1.010 162 S CB 1.262 64.496 63.200 0.057 0.000 0.965 162 S HN 0.674 nan 8.310 nan 0.000 0.534 163 R N 0.436 120.967 120.500 0.051 0.000 2.103 163 R HA -0.093 4.247 4.340 -0.000 0.000 0.242 163 R C 2.078 178.396 176.300 0.031 0.000 1.142 163 R CA 1.708 57.828 56.100 0.034 0.000 0.960 163 R CB -1.061 29.252 30.300 0.022 0.000 0.858 163 R HN 0.610 nan 8.270 nan 0.000 0.439 164 V N 1.136 121.075 119.914 0.041 0.000 2.233 164 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 164 V C 2.026 178.160 176.094 0.066 0.000 1.050 164 V CA 2.065 64.396 62.300 0.052 0.000 1.010 164 V CB -0.541 31.317 31.823 0.058 0.000 0.637 164 V HN 0.367 nan 8.190 nan 0.000 0.444 165 E N -0.148 120.099 120.200 0.079 0.000 2.058 165 E HA -0.316 4.033 4.350 -0.000 0.000 0.194 165 E C 2.315 178.810 176.600 -0.174 0.000 0.997 165 E CA 1.606 58.036 56.400 0.050 0.000 0.801 165 E CB -0.241 29.552 29.700 0.154 0.000 0.746 165 E HN 0.676 nan 8.360 nan 0.000 0.450 166 Q N 0.774 120.450 119.800 -0.206 0.000 2.096 166 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 166 Q C 2.092 177.999 176.000 -0.156 0.000 0.982 166 Q CA 1.445 57.035 55.803 -0.354 0.000 0.850 166 Q CB -0.015 28.655 28.738 -0.113 0.000 0.901 166 Q HN 0.125 nan 8.270 nan 0.000 0.422 167 N N 0.205 118.879 118.700 -0.043 0.000 2.270 167 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 167 N C 1.766 177.295 175.510 0.032 0.000 1.016 167 N CA 0.890 53.936 53.050 -0.006 0.000 0.870 167 N CB -0.048 38.439 38.487 -0.000 0.000 0.979 167 N HN 0.352 nan 8.380 nan 0.000 0.431 168 I N -0.365 120.264 120.570 0.099 0.000 2.226 168 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 168 I C 1.776 178.043 176.117 0.250 0.000 1.100 168 I CA 1.061 62.469 61.300 0.180 0.000 1.374 168 I CB -0.377 37.785 38.000 0.270 0.000 1.057 168 I HN 0.029 nan 8.210 nan 0.000 0.413 169 F N 0.512 120.448 119.950 -0.023 0.000 2.206 169 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 169 F C 2.764 178.612 175.800 0.082 0.000 1.090 169 F CA 0.839 58.889 58.000 0.082 0.000 1.323 169 F CB -0.186 38.713 39.000 -0.168 0.000 1.028 169 F HN -0.118 nan 8.300 nan 0.000 0.492 170 R N 0.599 121.185 120.500 0.143 0.000 2.193 170 R HA -0.178 4.162 4.340 -0.000 0.000 0.229 170 R C 1.975 178.245 176.300 -0.050 0.000 1.110 170 R CA 1.232 57.365 56.100 0.054 0.000 0.988 170 R CB -0.129 30.174 30.300 0.005 0.000 0.871 170 R HN 0.429 nan 8.270 nan 0.000 0.458 171 Q N -1.185 118.517 119.800 -0.164 0.000 2.079 171 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 171 Q C 1.519 177.217 176.000 -0.504 0.000 0.974 171 Q CA 1.226 56.795 55.803 -0.389 0.000 0.840 171 Q CB -0.005 28.356 28.738 -0.627 0.000 0.898 171 Q HN 0.619 nan 8.270 nan 0.000 0.430 172 H N -1.640 117.270 119.070 -0.267 0.000 2.553 172 H HA 0.107 4.663 4.556 -0.000 0.000 0.276 172 H C -0.024 174.898 175.328 -0.678 0.000 0.979 172 H CA 0.304 56.053 56.048 -0.498 0.000 1.268 172 H CB 0.479 29.800 29.762 -0.734 0.000 1.450 172 H HN 0.103 nan 8.280 nan 0.000 0.527 173 F N 3.117 123.083 119.950 0.027 0.000 2.310 173 F HA 0.280 4.807 4.527 -0.000 0.000 0.365 173 F C -1.576 174.225 175.800 0.002 0.000 1.080 173 F CA -2.869 55.139 58.000 0.014 0.000 1.187 173 F CB 1.066 40.084 39.000 0.030 0.000 1.465 173 F HN -0.065 nan 8.300 nan 0.000 0.496 174 P HA -0.178 nan 4.420 nan 0.000 0.214 174 P C 0.202 177.513 177.300 0.019 0.000 1.163 174 P CA 1.567 64.685 63.100 0.030 0.000 0.883 174 P CB 0.240 31.947 31.700 0.011 0.000 0.788 175 N N -0.739 117.968 118.700 0.010 0.000 2.410 175 N HA 0.176 4.916 4.740 -0.000 0.000 0.231 175 N C 1.541 177.002 175.510 -0.081 0.000 1.172 175 N CA -0.229 52.746 53.050 -0.126 0.000 0.849 175 N CB -0.497 37.813 38.487 -0.295 0.000 1.116 175 N HN 0.100 nan 8.380 nan 0.000 0.485 176 M N 0.958 120.585 119.600 0.044 0.000 2.202 176 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 176 M C -1.046 175.278 176.300 0.040 0.000 1.063 176 M CA 1.658 57.008 55.300 0.083 0.000 1.097 176 M CB -0.456 32.238 32.600 0.157 0.000 1.382 176 M HN 0.068 nan 8.290 nan 0.000 0.413 177 P HA -0.163 nan 4.420 nan 0.000 0.214 177 P C 1.480 178.777 177.300 -0.006 0.000 1.163 177 P CA 1.474 64.575 63.100 0.002 0.000 0.883 177 P CB -0.114 31.575 31.700 -0.019 0.000 0.788 178 M N -1.959 117.596 119.600 -0.074 0.000 2.240 178 M HA -0.005 4.475 4.480 -0.000 0.000 0.257 178 M C 2.331 178.684 176.300 0.088 0.000 1.107 178 M CA 1.835 57.109 55.300 -0.043 0.000 1.169 178 M CB -1.717 30.785 32.600 -0.165 0.000 1.307 178 M HN 0.129 nan 8.290 nan 0.000 0.447 179 H N -0.219 118.875 119.070 0.039 0.000 2.300 179 H HA 0.356 4.911 4.556 -0.000 0.000 0.312 179 H C 0.886 176.233 175.328 0.033 0.000 1.057 179 H CA -0.006 56.062 56.048 0.033 0.000 1.380 179 H CB -0.403 29.381 29.762 0.036 0.000 1.424 179 H HN 0.478 nan 8.280 nan 0.000 0.534 180 G N 1.668 110.553 108.800 0.143 0.000 2.978 180 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.686 180 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.686 180 G C -0.128 174.782 174.900 0.017 0.000 1.288 180 G CA -0.187 44.959 45.100 0.078 0.000 1.026 180 G HN 0.547 nan 8.290 nan 0.000 0.587 181 I N 0.732 121.230 120.570 -0.120 0.000 2.739 181 I HA -0.206 3.964 4.170 -0.000 0.000 0.131 181 I C 1.404 177.464 176.117 -0.095 0.000 0.885 181 I CA 1.136 62.284 61.300 -0.253 0.000 2.776 181 I CB -1.006 36.773 38.000 -0.368 0.000 0.559 181 I HN 0.838 nan 8.210 nan 0.000 0.352 182 S N 5.176 120.849 115.700 -0.046 0.000 2.626 182 S HA 0.222 4.692 4.470 -0.000 0.000 0.257 182 S C 1.430 176.015 174.600 -0.025 0.000 1.288 182 S CA -0.052 58.139 58.200 -0.015 0.000 0.980 182 S CB 1.400 64.605 63.200 0.009 0.000 0.975 182 S HN 0.729 nan 8.310 nan 0.000 0.577 183 R N 0.311 120.803 120.500 -0.013 0.000 2.055 183 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 183 R C 0.806 177.103 176.300 -0.005 0.000 1.143 183 R CA 1.954 58.047 56.100 -0.011 0.000 0.945 183 R CB -0.592 29.704 30.300 -0.008 0.000 0.841 183 R HN 0.670 nan 8.270 nan 0.000 0.429 184 D N 0.779 121.179 120.400 0.000 0.000 2.363 184 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 184 D C -0.020 176.287 176.300 0.013 0.000 1.020 184 D CA 0.369 54.372 54.000 0.005 0.000 0.892 184 D CB 0.166 40.968 40.800 0.004 0.000 0.900 184 D HN 0.109 nan 8.370 nan 0.000 0.531 185 S N 1.127 116.837 115.700 0.016 0.000 2.507 185 S HA -0.073 4.397 4.470 -0.000 0.000 0.299 185 S C 1.384 176.007 174.600 0.038 0.000 1.214 185 S CA -0.280 57.943 58.200 0.038 0.000 1.137 185 S CB 0.556 63.788 63.200 0.052 0.000 1.009 185 S HN 0.170 nan 8.310 nan 0.000 0.512 186 E N 3.810 124.028 120.200 0.029 0.000 2.068 186 E HA -0.248 4.102 4.350 -0.000 0.000 0.207 186 E C 1.742 178.350 176.600 0.013 0.000 1.032 186 E CA 1.826 58.235 56.400 0.015 0.000 0.839 186 E CB -0.239 29.465 29.700 0.007 0.000 0.758 186 E HN 0.725 nan 8.360 nan 0.000 0.457 187 L N 0.749 121.977 121.223 0.008 0.000 2.079 187 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 187 L C 2.264 179.171 176.870 0.063 0.000 1.081 187 L CA 2.276 57.096 54.840 -0.033 0.000 0.752 187 L CB -0.919 41.042 42.059 -0.164 0.000 0.896 187 L HN 0.282 nan 8.230 nan 0.000 0.433 188 A N -0.554 122.355 122.820 0.149 0.000 1.933 188 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 188 A C 2.220 179.827 177.584 0.037 0.000 1.175 188 A CA 1.939 54.034 52.037 0.097 0.000 0.628 188 A CB -0.739 18.234 19.000 -0.045 0.000 0.814 188 A HN 0.510 nan 8.150 nan 0.000 0.444 189 I N -0.468 120.117 120.570 0.025 0.000 2.163 189 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 189 I C 2.428 178.556 176.117 0.018 0.000 1.081 189 I CA 1.236 62.545 61.300 0.016 0.000 1.353 189 I CB -0.438 37.569 38.000 0.011 0.000 1.054 189 I HN 0.218 nan 8.210 nan 0.000 0.407 190 E N 0.687 120.894 120.200 0.013 0.000 2.097 190 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 190 E C 2.176 178.783 176.600 0.012 0.000 1.000 190 E CA 1.319 57.724 56.400 0.008 0.000 0.804 190 E CB -0.482 29.215 29.700 -0.006 0.000 0.740 190 E HN 0.323 nan 8.360 nan 0.000 0.454 191 L N 1.290 122.522 121.223 0.015 0.000 2.083 191 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 191 L C 2.471 179.368 176.870 0.045 0.000 1.083 191 L CA 1.575 56.428 54.840 0.022 0.000 0.752 191 L CB -0.348 41.731 42.059 0.034 0.000 0.899 191 L HN -0.030 nan 8.230 nan 0.000 0.433 192 R N -0.935 119.593 120.500 0.046 0.000 2.096 192 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 192 R C 2.060 178.387 176.300 0.046 0.000 1.127 192 R CA 1.367 57.496 56.100 0.049 0.000 0.968 192 R CB -0.558 29.763 30.300 0.035 0.000 0.861 192 R HN 0.534 nan 8.270 nan 0.000 0.440 193 G N -0.097 108.726 108.800 0.038 0.000 2.424 193 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.214 193 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.214 193 G C 1.525 176.451 174.900 0.044 0.000 1.202 193 G CA 0.628 45.752 45.100 0.039 0.000 0.793 193 G HN 0.435 nan 8.290 nan 0.000 0.534 194 A N 0.175 123.016 122.820 0.035 0.000 2.009 194 A HA -0.089 4.231 4.320 -0.000 0.000 0.222 194 A C 2.382 179.993 177.584 0.044 0.000 1.175 194 A CA 1.838 53.894 52.037 0.033 0.000 0.651 194 A CB -0.398 18.613 19.000 0.019 0.000 0.815 194 A HN 0.332 nan 8.150 nan 0.000 0.459 195 L N -1.301 119.954 121.223 0.053 0.000 2.034 195 L HA 0.008 4.348 4.340 -0.000 0.000 0.203 195 L C 2.557 179.462 176.870 0.058 0.000 1.074 195 L CA 1.951 56.828 54.840 0.062 0.000 0.748 195 L CB -0.661 41.446 42.059 0.080 0.000 0.905 195 L HN 0.459 nan 8.230 nan 0.000 0.439 196 R N -0.245 120.293 120.500 0.063 0.000 2.113 196 R HA -0.235 4.105 4.340 -0.000 0.000 0.244 196 R C 2.427 178.818 176.300 0.152 0.000 1.142 196 R CA 1.905 58.053 56.100 0.080 0.000 0.953 196 R CB -0.140 30.213 30.300 0.089 0.000 0.860 196 R HN 0.274 nan 8.270 nan 0.000 0.438 197 R N -0.345 120.237 120.500 0.137 0.000 2.070 197 R HA -0.091 4.249 4.340 -0.000 0.000 0.233 197 R C 2.417 178.801 176.300 0.140 0.000 1.137 197 R CA 1.424 57.618 56.100 0.156 0.000 0.945 197 R CB -0.480 29.869 30.300 0.082 0.000 0.845 197 R HN 0.293 nan 8.270 nan 0.000 0.430 198 A N 0.908 123.778 122.820 0.084 0.000 1.986 198 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 198 A C 2.358 179.968 177.584 0.043 0.000 1.171 198 A CA 1.560 53.633 52.037 0.061 0.000 0.640 198 A CB -0.582 18.447 19.000 0.049 0.000 0.811 198 A HN 0.142 nan 8.150 nan 0.000 0.451 199 V N 0.407 120.327 119.914 0.010 0.000 2.407 199 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 199 V C 1.498 177.514 176.094 -0.130 0.000 1.055 199 V CA 1.285 63.536 62.300 -0.082 0.000 1.049 199 V CB -1.028 30.697 31.823 -0.165 0.000 0.662 199 V HN 0.609 nan 8.190 nan 0.000 0.455 200 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 29.771 29.762 0.014 0.000 0.000 200 H HN 0.000 nan 8.280 nan 0.000 0.000