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 1g8q_1_A DATA FIRST_RESID 113 DATA SEQUENCE FVNKDQIAKD VKQFYDQALQ QAVVDDDANN AKAVVKTFHE TLDccGSSTL DATA SEQUENCE TALTTSVLKN NLcPSGSNII SNLFKEDcHQ KIDDLFSGKH 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 113 F HA 0.000 nan 4.527 nan 0.000 0.279 113 F C 0.000 175.797 175.800 -0.005 0.000 0.967 113 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 113 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 114 V N 2.493 122.537 119.914 0.218 0.000 2.637 114 V HA 0.225 4.345 4.120 0.000 0.000 0.296 114 V C -0.087 176.056 176.094 0.081 0.000 1.046 114 V CA -0.258 62.105 62.300 0.106 0.000 1.066 114 V CB 1.117 32.995 31.823 0.091 0.000 0.968 114 V HN 0.631 nan 8.190 nan 0.000 0.483 115 N N 4.131 122.853 118.700 0.038 0.000 2.776 115 N HA 0.173 4.914 4.740 0.000 0.000 0.245 115 N C 0.914 176.401 175.510 -0.038 0.000 1.121 115 N CA -0.386 52.669 53.050 0.009 0.000 0.852 115 N CB 0.938 39.429 38.487 0.007 0.000 1.142 115 N HN 0.664 nan 8.380 nan 0.000 0.514 116 K N 2.151 122.534 120.400 -0.029 0.000 2.074 116 K HA -0.157 4.163 4.320 0.000 0.000 0.209 116 K C 0.069 176.590 176.600 -0.132 0.000 1.048 116 K CA 1.500 57.743 56.287 -0.073 0.000 0.926 116 K CB 0.254 32.758 32.500 0.007 0.000 0.713 116 K HN 0.435 nan 8.250 nan 0.000 0.444 117 D N 0.554 120.910 120.400 -0.074 0.000 2.144 117 D HA -0.159 4.482 4.640 0.000 0.000 0.199 117 D C 2.083 178.323 176.300 -0.101 0.000 0.984 117 D CA 1.112 55.067 54.000 -0.076 0.000 0.834 117 D CB -0.104 40.673 40.800 -0.038 0.000 0.955 117 D HN 0.250 nan 8.370 nan 0.000 0.465 118 Q N 0.103 119.850 119.800 -0.089 0.000 2.079 118 Q HA 0.024 4.364 4.340 0.000 0.000 0.200 118 Q C 2.268 178.184 176.000 -0.139 0.000 0.974 118 Q CA 0.612 56.365 55.803 -0.084 0.000 0.840 118 Q CB -0.114 28.593 28.738 -0.051 0.000 0.898 118 Q HN 0.318 nan 8.270 nan 0.000 0.430 119 I N -0.231 120.217 120.570 -0.202 0.000 2.179 119 I HA -0.309 3.861 4.170 0.000 0.000 0.242 119 I C 2.133 177.980 176.117 -0.450 0.000 1.088 119 I CA 1.141 62.253 61.300 -0.313 0.000 1.357 119 I CB -0.456 37.307 38.000 -0.395 0.000 1.051 119 I HN 0.216 nan 8.210 nan 0.000 0.409 120 A N 1.069 123.560 122.820 -0.549 0.000 1.933 120 A HA -0.236 4.084 4.320 0.000 0.000 0.218 120 A C 2.417 179.886 177.584 -0.192 0.000 1.175 120 A CA 1.806 53.577 52.037 -0.444 0.000 0.628 120 A CB -0.541 18.308 19.000 -0.253 0.000 0.814 120 A HN 0.412 nan 8.150 nan 0.000 0.444 121 K N -0.119 120.190 120.400 -0.150 0.000 2.097 121 K HA -0.211 4.109 4.320 0.000 0.000 0.206 121 K C 0.832 177.390 176.600 -0.070 0.000 1.049 121 K CA 1.958 58.187 56.287 -0.096 0.000 0.933 121 K CB -0.453 32.008 32.500 -0.066 0.000 0.717 121 K HN 0.330 nan 8.250 nan 0.000 0.442 122 D N 0.974 121.334 120.400 -0.068 0.000 2.149 122 D HA -0.084 4.556 4.640 0.000 0.000 0.201 122 D C 2.145 178.475 176.300 0.049 0.000 0.972 122 D CA 0.921 54.914 54.000 -0.013 0.000 0.835 122 D CB -0.148 40.638 40.800 -0.022 0.000 0.966 122 D HN 0.048 nan 8.370 nan 0.000 0.476 123 V N 1.227 121.159 119.914 0.030 0.000 2.295 123 V HA -0.246 3.874 4.120 0.000 0.000 0.246 123 V C 2.291 178.505 176.094 0.200 0.000 1.049 123 V CA 1.589 63.998 62.300 0.182 0.000 1.024 123 V CB -0.383 31.601 31.823 0.268 0.000 0.648 123 V HN 0.173 nan 8.190 nan 0.000 0.447 124 K N -0.341 120.071 120.400 0.020 0.000 2.097 124 K HA -0.257 4.063 4.320 0.000 0.000 0.206 124 K C 2.293 178.897 176.600 0.006 0.000 1.049 124 K CA 1.631 57.815 56.287 -0.172 0.000 0.933 124 K CB -0.198 31.950 32.500 -0.588 0.000 0.717 124 K HN 0.327 nan 8.250 nan 0.000 0.442 125 Q N 0.581 120.404 119.800 0.037 0.000 2.079 125 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 125 Q C 1.738 177.792 176.000 0.089 0.000 0.974 125 Q CA 1.371 57.216 55.803 0.071 0.000 0.840 125 Q CB -0.388 28.381 28.738 0.052 0.000 0.898 125 Q HN 0.267 nan 8.270 nan 0.000 0.430 126 F N -0.182 119.760 119.950 -0.012 0.000 2.091 126 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 126 F C 2.042 177.761 175.800 -0.135 0.000 1.103 126 F CA 1.978 59.951 58.000 -0.046 0.000 1.228 126 F CB -0.678 38.320 39.000 -0.003 0.000 0.984 126 F HN 0.297 nan 8.300 nan 0.000 0.477 127 Y N 1.074 121.274 120.300 -0.167 0.000 2.145 127 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 127 Y C 2.169 177.922 175.900 -0.244 0.000 1.145 127 Y CA 2.199 60.054 58.100 -0.409 0.000 1.148 127 Y CB -0.757 37.542 38.460 -0.268 0.000 0.981 127 Y HN 0.044 nan 8.280 nan 0.000 0.507 128 D N -0.289 120.063 120.400 -0.080 0.000 2.183 128 D HA -0.139 4.501 4.640 0.000 0.000 0.203 128 D C 2.066 178.223 176.300 -0.240 0.000 0.969 128 D CA 1.196 55.114 54.000 -0.138 0.000 0.842 128 D CB -0.214 40.642 40.800 0.095 0.000 0.957 128 D HN 0.555 nan 8.370 nan 0.000 0.484 129 Q N 0.294 119.948 119.800 -0.244 0.000 2.084 129 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 129 Q C 2.210 177.987 176.000 -0.372 0.000 0.978 129 Q CA 1.443 57.089 55.803 -0.263 0.000 0.844 129 Q CB -0.107 28.464 28.738 -0.278 0.000 0.898 129 Q HN 0.215 nan 8.270 nan 0.000 0.426 130 A N 0.729 123.213 122.820 -0.561 0.000 1.933 130 A HA -0.170 4.150 4.320 0.000 0.000 0.218 130 A C 2.038 179.361 177.584 -0.434 0.000 1.175 130 A CA 1.082 52.805 52.037 -0.523 0.000 0.628 130 A CB -0.548 18.065 19.000 -0.645 0.000 0.814 130 A HN 0.329 nan 8.150 nan 0.000 0.444 131 L N -0.277 120.617 121.223 -0.548 0.000 2.056 131 L HA -0.175 4.165 4.340 0.000 0.000 0.207 131 L C 2.529 179.256 176.870 -0.239 0.000 1.078 131 L CA 2.117 56.701 54.840 -0.427 0.000 0.749 131 L CB -0.538 41.192 42.059 -0.549 0.000 0.901 131 L HN 0.488 nan 8.230 nan 0.000 0.433 132 Q N -1.178 118.489 119.800 -0.221 0.000 2.079 132 Q HA -0.271 4.069 4.340 0.000 0.000 0.200 132 Q C 2.223 178.148 176.000 -0.124 0.000 0.974 132 Q CA 1.871 57.592 55.803 -0.137 0.000 0.840 132 Q CB -0.190 28.479 28.738 -0.114 0.000 0.898 132 Q HN 0.632 nan 8.270 nan 0.000 0.430 133 Q N 0.079 119.789 119.800 -0.150 0.000 2.123 133 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 133 Q C 1.973 177.910 176.000 -0.106 0.000 0.966 133 Q CA 1.011 56.742 55.803 -0.119 0.000 0.845 133 Q CB -0.077 28.577 28.738 -0.140 0.000 0.907 133 Q HN 0.369 nan 8.270 nan 0.000 0.439 134 A N 0.357 123.099 122.820 -0.131 0.000 1.978 134 A HA -0.156 4.164 4.320 0.000 0.000 0.220 134 A C 2.069 179.614 177.584 -0.064 0.000 1.170 134 A CA 1.716 53.694 52.037 -0.099 0.000 0.636 134 A CB -0.732 18.196 19.000 -0.119 0.000 0.810 134 A HN 0.448 nan 8.150 nan 0.000 0.448 135 V N -4.123 115.752 119.914 -0.065 0.000 2.725 135 V HA 0.052 4.172 4.120 0.000 0.000 0.247 135 V C 1.988 178.060 176.094 -0.037 0.000 1.058 135 V CA 1.620 63.896 62.300 -0.041 0.000 1.080 135 V CB -0.231 31.569 31.823 -0.038 0.000 0.713 135 V HN 0.160 nan 8.190 nan 0.000 0.465 136 V N 0.749 120.636 119.914 -0.045 0.000 2.992 136 V HA 0.217 4.337 4.120 0.000 0.000 0.250 136 V C 0.596 176.671 176.094 -0.033 0.000 1.090 136 V CA 1.279 63.558 62.300 -0.036 0.000 1.101 136 V CB 0.130 31.929 31.823 -0.039 0.000 0.743 136 V HN 0.695 nan 8.190 nan 0.000 0.468 137 D N -0.307 120.070 120.400 -0.039 0.000 2.392 137 D HA 0.179 4.819 4.640 0.000 0.000 0.228 137 D C 0.489 176.772 176.300 -0.029 0.000 1.074 137 D CA -0.096 53.884 54.000 -0.034 0.000 0.838 137 D CB 1.619 42.394 40.800 -0.043 0.000 1.067 137 D HN 0.183 nan 8.370 nan 0.000 0.511 138 D N 1.671 122.059 120.400 -0.021 0.000 2.178 138 D HA -0.129 4.511 4.640 0.000 0.000 0.202 138 D C 0.159 176.450 176.300 -0.015 0.000 0.974 138 D CA 1.123 55.113 54.000 -0.016 0.000 0.841 138 D CB 0.349 41.142 40.800 -0.011 0.000 0.953 138 D HN 0.539 nan 8.370 nan 0.000 0.478 139 D N -0.666 119.724 120.400 -0.016 0.000 2.525 139 D HA 0.266 4.906 4.640 0.000 0.000 0.229 139 D C -0.293 175.996 176.300 -0.018 0.000 1.202 139 D CA -0.239 53.752 54.000 -0.013 0.000 0.828 139 D CB 0.459 41.253 40.800 -0.009 0.000 1.008 139 D HN -0.005 nan 8.370 nan 0.000 0.493 140 A N 1.063 123.867 122.820 -0.026 0.000 2.990 140 A HA 0.115 4.436 4.320 0.000 0.000 0.282 140 A C 1.072 178.638 177.584 -0.030 0.000 1.688 140 A CA -0.576 51.440 52.037 -0.034 0.000 1.391 140 A CB -0.281 18.688 19.000 -0.052 0.000 1.112 140 A HN 0.156 nan 8.150 nan 0.000 0.588 141 N N 1.428 120.118 118.700 -0.017 0.000 2.270 141 N HA -0.134 4.606 4.740 0.000 0.000 0.181 141 N C 1.271 176.777 175.510 -0.008 0.000 1.016 141 N CA 1.329 54.373 53.050 -0.009 0.000 0.870 141 N CB -0.041 38.445 38.487 -0.001 0.000 0.979 141 N HN 0.784 nan 8.380 nan 0.000 0.431 142 N N 1.048 119.743 118.700 -0.008 0.000 2.142 142 N HA -0.038 4.702 4.740 0.000 0.000 0.186 142 N C 1.891 177.388 175.510 -0.022 0.000 1.023 142 N CA 0.955 54.006 53.050 0.002 0.000 0.852 142 N CB -0.022 38.473 38.487 0.013 0.000 0.998 142 N HN 0.164 nan 8.380 nan 0.000 0.424 143 A N 1.614 124.398 122.820 -0.060 0.000 1.908 143 A HA -0.185 4.135 4.320 0.000 0.000 0.218 143 A C 1.973 179.490 177.584 -0.112 0.000 1.181 143 A CA 1.433 53.399 52.037 -0.119 0.000 0.627 143 A CB -0.311 18.602 19.000 -0.145 0.000 0.818 143 A HN 0.213 nan 8.150 nan 0.000 0.445 144 K N -0.323 120.036 120.400 -0.068 0.000 2.097 144 K HA -0.006 4.314 4.320 0.000 0.000 0.205 144 K C 2.222 178.808 176.600 -0.024 0.000 1.050 144 K CA 1.095 57.352 56.287 -0.050 0.000 0.938 144 K CB -0.295 32.191 32.500 -0.023 0.000 0.718 144 K HN 0.434 nan 8.250 nan 0.000 0.442 145 A N 0.961 123.780 122.820 -0.001 0.000 1.968 145 A HA -0.073 4.248 4.320 0.000 0.000 0.217 145 A C 2.321 179.943 177.584 0.063 0.000 1.169 145 A CA 1.011 53.067 52.037 0.032 0.000 0.638 145 A CB -0.443 18.580 19.000 0.040 0.000 0.812 145 A HN 0.055 nan 8.150 nan 0.000 0.446 146 V N -0.661 119.283 119.914 0.049 0.000 2.295 146 V HA -0.211 3.910 4.120 0.000 0.000 0.246 146 V C 2.547 178.712 176.094 0.118 0.000 1.049 146 V CA 1.966 64.346 62.300 0.134 0.000 1.024 146 V CB -0.624 31.235 31.823 0.060 0.000 0.648 146 V HN 0.364 nan 8.190 nan 0.000 0.447 147 V N -0.374 119.481 119.914 -0.098 0.000 2.358 147 V HA -0.240 3.881 4.120 0.000 0.000 0.246 147 V C 2.443 178.377 176.094 -0.267 0.000 1.047 147 V CA 1.930 64.069 62.300 -0.268 0.000 1.035 147 V CB -0.573 31.061 31.823 -0.315 0.000 0.658 147 V HN 0.528 nan 8.190 nan 0.000 0.452 148 K N -0.650 119.710 120.400 -0.067 0.000 2.209 148 K HA -0.141 4.180 4.320 0.000 0.000 0.204 148 K C 2.117 178.788 176.600 0.119 0.000 1.048 148 K CA 1.728 58.050 56.287 0.058 0.000 0.940 148 K CB -0.290 32.255 32.500 0.075 0.000 0.729 148 K HN 0.448 nan 8.250 nan 0.000 0.451 149 T N 0.574 115.210 114.554 0.138 0.000 2.896 149 T HA -0.030 4.321 4.350 0.000 0.000 0.263 149 T C 1.431 176.229 174.700 0.164 0.000 1.050 149 T CA 0.796 62.979 62.100 0.138 0.000 1.140 149 T CB -0.162 68.795 68.868 0.147 0.000 0.877 149 T HN 0.049 nan 8.240 nan 0.000 0.457 150 F N 1.455 121.446 119.950 0.068 0.000 2.102 150 F HA -0.064 4.464 4.527 0.000 0.000 0.298 150 F C 2.380 178.280 175.800 0.167 0.000 1.105 150 F CA 1.255 59.325 58.000 0.118 0.000 1.239 150 F CB -0.666 38.469 39.000 0.226 0.000 0.991 150 F HN 0.381 nan 8.300 nan 0.000 0.474 151 H N -1.488 117.777 119.070 0.325 0.000 2.387 151 H HA -0.171 4.385 4.556 0.000 0.000 0.299 151 H C 2.136 177.534 175.328 0.117 0.000 1.090 151 H CA 1.175 57.343 56.048 0.199 0.000 1.332 151 H CB -0.049 29.827 29.762 0.190 0.000 1.386 151 H HN 0.340 nan 8.280 nan 0.000 0.516 152 E N 0.399 120.730 120.200 0.218 0.000 2.107 152 E HA -0.117 4.233 4.350 0.000 0.000 0.191 152 E C 1.828 178.464 176.600 0.060 0.000 0.982 152 E CA 1.354 57.824 56.400 0.118 0.000 0.809 152 E CB 0.239 29.994 29.700 0.091 0.000 0.756 152 E HN 0.297 nan 8.360 nan 0.000 0.459 153 T N 1.163 115.733 114.554 0.027 0.000 2.708 153 T HA -0.090 4.261 4.350 0.000 0.000 0.266 153 T C 1.658 176.302 174.700 -0.093 0.000 1.037 153 T CA 1.181 63.238 62.100 -0.071 0.000 1.146 153 T CB -0.060 68.711 68.868 -0.162 0.000 0.865 153 T HN 0.174 nan 8.240 nan 0.000 0.435 154 L N 0.621 121.829 121.223 -0.026 0.000 2.607 154 L HA 0.250 4.590 4.340 0.000 0.000 0.228 154 L C 0.409 177.392 176.870 0.189 0.000 1.123 154 L CA -0.004 54.856 54.840 0.034 0.000 0.890 154 L CB -0.234 41.894 42.059 0.114 0.000 1.103 154 L HN 0.207 nan 8.230 nan 0.000 0.468 155 D N 1.015 121.494 120.400 0.132 0.000 2.760 155 D HA -0.174 4.466 4.640 0.000 0.000 0.244 155 D C -0.511 175.847 176.300 0.097 0.000 1.123 155 D CA 0.662 54.730 54.000 0.112 0.000 0.719 155 D CB -1.002 39.866 40.800 0.112 0.000 1.045 155 D HN 0.477 nan 8.370 nan 0.000 0.426 156 c N -0.963 117.695 118.600 0.096 0.000 3.318 156 c HA 0.878 5.449 4.570 0.000 0.000 0.322 156 c C -0.233 173.786 174.090 -0.118 0.000 1.398 156 c CA -0.669 55.680 56.329 0.032 0.000 1.339 156 c CB 1.922 44.472 42.510 0.068 0.000 1.668 156 c HN 0.923 nan 8.230 nan 0.000 0.462 157 c N 2.050 120.530 118.600 -0.201 0.000 2.789 157 c HA 0.798 5.368 4.570 0.000 0.000 0.367 157 c C 0.390 174.368 174.090 -0.188 0.000 1.062 157 c CA 1.672 57.686 56.329 -0.526 0.000 1.297 157 c CB 0.129 42.459 42.510 -0.300 0.000 1.794 157 c HN 3.042 nan 8.230 nan 0.000 0.474 158 G N 4.962 113.780 108.800 0.031 0.000 2.756 158 G HA2 0.338 4.298 3.960 0.000 0.000 0.678 158 G HA3 0.338 4.298 3.960 0.000 0.000 0.678 158 G C -0.512 174.478 174.900 0.150 0.000 1.349 158 G CA 0.019 45.233 45.100 0.191 0.000 0.847 158 G HN 2.338 nan 8.290 nan 0.000 0.548 159 S N -1.769 113.990 115.700 0.099 0.000 2.667 159 S HA 0.811 5.281 4.470 0.000 0.000 0.292 159 S C 1.303 175.797 174.600 -0.176 0.000 1.126 159 S CA 0.619 58.733 58.200 -0.143 0.000 0.881 159 S CB 1.690 64.631 63.200 -0.431 0.000 1.132 159 S HN 2.309 nan 8.310 nan 0.000 0.492 160 S N 0.008 115.533 115.700 -0.291 0.000 2.453 160 S HA -0.095 4.375 4.470 0.000 0.000 0.231 160 S C 1.637 176.175 174.600 -0.104 0.000 1.005 160 S CA 1.153 59.268 58.200 -0.141 0.000 0.949 160 S CB -1.382 61.765 63.200 -0.090 0.000 0.774 160 S HN 1.036 nan 8.310 nan 0.000 0.510 161 T N -0.314 114.161 114.554 -0.132 0.000 3.118 161 T HA 0.304 4.654 4.350 0.000 0.000 0.260 161 T C 0.891 175.580 174.700 -0.018 0.000 1.139 161 T CA 0.263 62.347 62.100 -0.026 0.000 1.085 161 T CB -0.386 68.519 68.868 0.062 0.000 0.934 161 T HN 0.431 nan 8.240 nan 0.000 0.518 162 L N 1.762 122.966 121.223 -0.032 0.000 3.313 162 L HA 0.275 4.615 4.340 0.000 0.000 0.320 162 L C 2.088 178.952 176.870 -0.010 0.000 1.304 162 L CA 0.023 54.856 54.840 -0.011 0.000 0.920 162 L CB 0.310 42.371 42.059 0.004 0.000 1.357 162 L HN 0.274 nan 8.230 nan 0.000 0.602 163 T N -2.281 112.261 114.554 -0.020 0.000 2.737 163 T HA -0.229 4.121 4.350 0.000 0.000 0.269 163 T C 1.744 176.436 174.700 -0.013 0.000 1.040 163 T CA 1.463 63.551 62.100 -0.020 0.000 1.142 163 T CB 0.005 68.857 68.868 -0.027 0.000 0.861 163 T HN 0.342 nan 8.240 nan 0.000 0.456 164 A N 0.346 123.159 122.820 -0.012 0.000 2.209 164 A HA 0.411 4.731 4.320 0.000 0.000 0.212 164 A C 2.205 179.784 177.584 -0.007 0.000 1.158 164 A CA 0.448 52.479 52.037 -0.010 0.000 0.742 164 A CB -0.635 18.359 19.000 -0.010 0.000 0.790 164 A HN 0.596 nan 8.150 nan 0.000 0.472 165 L N -1.024 120.196 121.223 -0.005 0.000 2.607 165 L HA -0.003 4.337 4.340 0.000 0.000 0.228 165 L C 2.004 178.878 176.870 0.006 0.000 1.123 165 L CA 0.572 55.411 54.840 -0.002 0.000 0.890 165 L CB -0.130 41.926 42.059 -0.005 0.000 1.103 165 L HN 0.360 nan 8.230 nan 0.000 0.468 166 T N -0.641 113.917 114.554 0.006 0.000 2.737 166 T HA -0.209 4.141 4.350 0.000 0.000 0.269 166 T C 1.805 176.510 174.700 0.008 0.000 1.040 166 T CA 2.080 64.185 62.100 0.010 0.000 1.142 166 T CB -0.340 68.528 68.868 0.001 0.000 0.861 166 T HN 0.394 nan 8.240 nan 0.000 0.456 167 T N 1.461 116.018 114.554 0.004 0.000 2.665 167 T HA -0.157 4.193 4.350 0.000 0.000 0.268 167 T C 2.273 176.978 174.700 0.008 0.000 1.035 167 T CA 1.549 63.652 62.100 0.005 0.000 1.151 167 T CB -0.585 68.284 68.868 0.002 0.000 0.862 167 T HN 0.365 nan 8.240 nan 0.000 0.438 168 S N 0.174 115.878 115.700 0.007 0.000 2.368 168 S HA -0.080 4.390 4.470 0.000 0.000 0.224 168 S C 2.181 176.791 174.600 0.016 0.000 1.029 168 S CA 0.849 59.053 58.200 0.007 0.000 0.988 168 S CB -0.507 62.693 63.200 -0.000 0.000 0.838 168 S HN 0.332 nan 8.310 nan 0.000 0.462 169 V N 2.213 122.142 119.914 0.025 0.000 2.343 169 V HA -0.150 3.970 4.120 0.000 0.000 0.247 169 V C 2.357 178.482 176.094 0.051 0.000 1.051 169 V CA 1.604 63.935 62.300 0.051 0.000 1.036 169 V CB -0.625 31.246 31.823 0.080 0.000 0.654 169 V HN 0.467 nan 8.190 nan 0.000 0.451 170 L N -0.277 120.965 121.223 0.032 0.000 2.017 170 L HA -0.197 4.144 4.340 0.000 0.000 0.208 170 L C 2.608 179.494 176.870 0.026 0.000 1.073 170 L CA 1.884 56.740 54.840 0.026 0.000 0.745 170 L CB -0.516 41.552 42.059 0.015 0.000 0.894 170 L HN 0.311 nan 8.230 nan 0.000 0.432 171 K N 0.490 120.902 120.400 0.020 0.000 2.147 171 K HA -0.126 4.195 4.320 0.000 0.000 0.205 171 K C 1.498 178.109 176.600 0.019 0.000 1.049 171 K CA 1.157 57.454 56.287 0.017 0.000 0.936 171 K CB -0.071 32.436 32.500 0.011 0.000 0.722 171 K HN 0.235 nan 8.250 nan 0.000 0.446 172 N N 1.525 120.239 118.700 0.023 0.000 2.421 172 N HA -0.031 4.709 4.740 0.000 0.000 0.201 172 N C -0.682 174.849 175.510 0.035 0.000 1.198 172 N CA 0.329 53.393 53.050 0.024 0.000 0.838 172 N CB -0.006 38.493 38.487 0.020 0.000 1.011 172 N HN 0.217 nan 8.380 nan 0.000 0.463 173 N N 0.334 119.058 118.700 0.041 0.000 2.735 173 N HA -0.185 4.555 4.740 0.000 0.000 0.248 173 N C 0.465 176.020 175.510 0.075 0.000 1.083 173 N CA 0.425 53.504 53.050 0.049 0.000 0.703 173 N CB -1.562 36.948 38.487 0.038 0.000 1.005 173 N HN 0.417 nan 8.380 nan 0.000 0.550 174 L N -1.907 119.377 121.223 0.102 0.000 2.592 174 L HA 0.160 4.500 4.340 0.000 0.000 0.227 174 L C 0.541 177.586 176.870 0.292 0.000 1.127 174 L CA 0.283 55.227 54.840 0.174 0.000 0.884 174 L CB 0.372 42.546 42.059 0.191 0.000 1.065 174 L HN 0.195 nan 8.230 nan 0.000 0.457 175 c N -0.189 118.507 118.600 0.160 0.000 2.391 175 c HA 0.466 5.036 4.570 0.000 0.000 0.339 175 c C -1.860 172.282 174.090 0.086 0.000 1.205 175 c CA -1.486 54.904 56.329 0.101 0.000 1.937 175 c CB 1.211 43.694 42.510 -0.045 0.000 2.341 175 c HN 0.064 nan 8.230 nan 0.000 0.516 176 P HA 0.012 nan 4.420 nan 0.000 0.264 176 P C -0.341 176.984 177.300 0.042 0.000 1.173 176 P CA 0.609 63.749 63.100 0.067 0.000 0.761 176 P CB 0.338 32.076 31.700 0.063 0.000 0.794 177 S N 1.853 117.576 115.700 0.039 0.000 2.558 177 S HA 0.276 4.747 4.470 0.000 0.000 0.293 177 S C 1.538 176.151 174.600 0.023 0.000 1.292 177 S CA 0.925 59.143 58.200 0.029 0.000 1.063 177 S CB -0.190 63.025 63.200 0.025 0.000 0.831 177 S HN 0.927 nan 8.310 nan 0.000 0.499 178 G N 2.509 111.320 108.800 0.019 0.000 2.376 178 G HA2 -0.236 3.724 3.960 0.000 0.000 0.208 178 G HA3 -0.236 3.724 3.960 0.000 0.000 0.208 178 G C 0.272 175.181 174.900 0.015 0.000 1.032 178 G CA -0.075 45.034 45.100 0.015 0.000 0.641 178 G HN 0.746 nan 8.290 nan 0.000 0.503 179 S N 2.480 118.189 115.700 0.015 0.000 2.560 179 S HA 0.502 4.972 4.470 0.000 0.000 0.284 179 S C 0.296 174.904 174.600 0.014 0.000 1.327 179 S CA 0.669 58.876 58.200 0.011 0.000 1.055 179 S CB 0.411 63.609 63.200 -0.002 0.000 0.868 179 S HN 1.011 nan 8.310 nan 0.000 0.506 180 N N 1.501 120.212 118.700 0.019 0.000 2.961 180 N HA 0.139 4.879 4.740 0.000 0.000 0.245 180 N C 0.546 176.072 175.510 0.028 0.000 1.404 180 N CA -0.810 52.253 53.050 0.021 0.000 0.880 180 N CB 0.849 39.350 38.487 0.024 0.000 1.461 180 N HN 0.500 nan 8.380 nan 0.000 0.510 181 I N 0.578 121.163 120.570 0.026 0.000 2.151 181 I HA -0.237 3.933 4.170 0.000 0.000 0.243 181 I C 1.736 177.880 176.117 0.045 0.000 1.080 181 I CA 1.338 62.652 61.300 0.024 0.000 1.339 181 I CB -0.072 37.937 38.000 0.016 0.000 1.039 181 I HN 0.567 nan 8.210 nan 0.000 0.409 182 I N 0.831 121.442 120.570 0.069 0.000 2.142 182 I HA -0.296 3.874 4.170 0.000 0.000 0.240 182 I C 2.804 179.051 176.117 0.217 0.000 1.078 182 I CA 1.740 63.120 61.300 0.134 0.000 1.343 182 I CB -0.618 37.466 38.000 0.140 0.000 1.046 182 I HN 0.426 nan 8.210 nan 0.000 0.405 183 S N 0.721 116.511 115.700 0.150 0.000 2.400 183 S HA -0.236 4.234 4.470 0.000 0.000 0.232 183 S C 1.713 176.418 174.600 0.175 0.000 1.025 183 S CA 1.799 60.097 58.200 0.162 0.000 0.993 183 S CB -0.782 62.458 63.200 0.066 0.000 0.808 183 S HN 0.410 nan 8.310 nan 0.000 0.478 184 N N 1.235 119.993 118.700 0.097 0.000 2.381 184 N HA 0.142 4.882 4.740 0.000 0.000 0.182 184 N C 1.430 176.963 175.510 0.039 0.000 1.025 184 N CA 0.655 53.737 53.050 0.053 0.000 0.888 184 N CB -0.484 38.009 38.487 0.011 0.000 0.965 184 N HN 0.471 nan 8.380 nan 0.000 0.438 185 L N -1.103 120.135 121.223 0.025 0.000 2.376 185 L HA -0.006 4.334 4.340 0.000 0.000 0.219 185 L C 0.454 177.191 176.870 -0.222 0.000 1.133 185 L CA 0.543 55.308 54.840 -0.126 0.000 0.816 185 L CB -0.176 41.743 42.059 -0.235 0.000 0.933 185 L HN 0.167 nan 8.230 nan 0.000 0.449 186 F N -0.296 119.647 119.950 -0.012 0.000 2.639 186 F HA 0.221 4.749 4.527 0.001 0.000 0.300 186 F C 0.852 176.645 175.800 -0.013 0.000 1.109 186 F CA -0.058 57.935 58.000 -0.011 0.000 1.335 186 F CB 0.181 39.175 39.000 -0.009 0.000 1.014 186 F HN -0.169 nan 8.300 nan 0.000 0.537 187 K N 0.426 120.890 120.400 0.106 0.000 2.328 187 K HA 0.327 4.647 4.320 0.000 0.000 0.246 187 K C -0.168 176.442 176.600 0.018 0.000 0.955 187 K CA -0.826 55.497 56.287 0.060 0.000 0.817 187 K CB 1.933 34.462 32.500 0.049 0.000 1.208 187 K HN 0.033 nan 8.250 nan 0.000 0.432 188 E N 2.192 122.397 120.200 0.008 0.000 2.398 188 E HA -0.062 4.288 4.350 0.000 0.000 0.263 188 E C -0.218 176.381 176.600 -0.002 0.000 1.046 188 E CA -0.028 56.370 56.400 -0.004 0.000 0.908 188 E CB 0.530 30.221 29.700 -0.015 0.000 0.963 188 E HN 0.526 nan 8.360 nan 0.000 0.431 189 D N 1.431 121.826 120.400 -0.008 0.000 2.414 189 D HA -0.008 4.632 4.640 0.000 0.000 0.251 189 D C 0.593 176.893 176.300 0.000 0.000 1.252 189 D CA -0.493 53.496 54.000 -0.019 0.000 0.999 189 D CB 0.785 41.556 40.800 -0.049 0.000 1.093 189 D HN 0.378 nan 8.370 nan 0.000 0.515 190 c N -0.621 117.956 118.600 -0.038 0.000 2.435 190 c HA -0.058 4.512 4.570 0.000 0.000 0.279 190 c C 2.461 176.605 174.090 0.090 0.000 1.321 190 c CA 0.328 56.624 56.329 -0.055 0.000 1.752 190 c CB -1.674 40.605 42.510 -0.385 0.000 1.959 190 c HN 0.640 nan 8.230 nan 0.000 0.500 191 H N -0.077 118.967 119.070 -0.044 0.000 2.353 191 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 191 H C 2.396 177.753 175.328 0.048 0.000 1.090 191 H CA 1.563 57.623 56.048 0.020 0.000 1.327 191 H CB -0.033 29.753 29.762 0.040 0.000 1.383 191 H HN 0.367 nan 8.280 nan 0.000 0.508 192 Q N 1.397 121.291 119.800 0.156 0.000 2.084 192 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 192 Q C 1.998 178.045 176.000 0.078 0.000 0.978 192 Q CA 1.375 57.232 55.803 0.090 0.000 0.844 192 Q CB 0.103 28.865 28.738 0.039 0.000 0.898 192 Q HN 0.151 nan 8.270 nan 0.000 0.426 193 K N 0.148 120.600 120.400 0.087 0.000 2.103 193 K HA -0.103 4.217 4.320 0.000 0.000 0.207 193 K C 2.145 178.906 176.600 0.269 0.000 1.048 193 K CA 1.254 57.628 56.287 0.145 0.000 0.930 193 K CB -0.445 32.224 32.500 0.283 0.000 0.716 193 K HN 0.370 nan 8.250 nan 0.000 0.444 194 I N 1.342 122.053 120.570 0.234 0.000 2.179 194 I HA -0.276 3.894 4.170 0.000 0.000 0.242 194 I C 1.906 178.221 176.117 0.329 0.000 1.088 194 I CA 1.269 62.742 61.300 0.288 0.000 1.357 194 I CB -0.246 37.920 38.000 0.276 0.000 1.051 194 I HN 0.076 nan 8.210 nan 0.000 0.409 195 D N 0.753 121.288 120.400 0.225 0.000 2.144 195 D HA -0.171 4.469 4.640 0.000 0.000 0.199 195 D C 1.768 178.177 176.300 0.182 0.000 0.984 195 D CA 1.175 55.296 54.000 0.202 0.000 0.834 195 D CB -0.272 40.598 40.800 0.117 0.000 0.955 195 D HN 0.272 nan 8.370 nan 0.000 0.465 196 D N 0.170 120.648 120.400 0.131 0.000 2.117 196 D HA -0.137 4.503 4.640 0.000 0.000 0.197 196 D C 2.160 178.540 176.300 0.133 0.000 0.987 196 D CA 0.287 54.329 54.000 0.070 0.000 0.829 196 D CB -0.366 40.361 40.800 -0.121 0.000 0.961 196 D HN 0.157 nan 8.370 nan 0.000 0.460 197 L N -0.157 121.188 121.223 0.202 0.000 2.012 197 L HA -0.161 4.180 4.340 0.000 0.000 0.210 197 L C 1.928 178.674 176.870 -0.205 0.000 1.073 197 L CA 1.665 56.473 54.840 -0.053 0.000 0.748 197 L CB -0.688 41.205 42.059 -0.276 0.000 0.891 197 L HN -0.057 nan 8.230 nan 0.000 0.431 198 F N -1.000 118.983 119.950 0.055 0.000 2.661 198 F HA -0.011 4.517 4.527 0.000 0.000 0.298 198 F C 2.351 178.168 175.800 0.028 0.000 1.137 198 F CA 0.742 58.760 58.000 0.031 0.000 1.454 198 F CB -0.363 38.653 39.000 0.028 0.000 1.103 198 F HN 0.315 nan 8.300 nan 0.000 0.577 199 S N -0.969 114.822 115.700 0.152 0.000 2.540 199 S HA 0.365 4.835 4.470 0.000 0.000 0.218 199 S C 1.427 176.060 174.600 0.054 0.000 0.977 199 S CA 0.262 58.520 58.200 0.096 0.000 0.918 199 S CB 0.142 63.392 63.200 0.083 0.000 0.806 199 S HN 0.432 nan 8.310 nan 0.000 0.496 200 G N 1.647 110.468 108.800 0.036 0.000 2.212 200 G HA2 -0.243 3.717 3.960 0.000 0.000 0.255 200 G HA3 -0.243 3.717 3.960 0.000 0.000 0.255 200 G C 0.422 175.335 174.900 0.023 0.000 1.062 200 G CA 0.595 45.706 45.100 0.017 0.000 0.815 200 G HN 0.551 nan 8.290 nan 0.000 0.497 201 K N -1.213 119.206 120.400 0.032 0.000 2.253 201 K HA 0.160 4.480 4.320 0.000 0.000 0.225 201 K C 1.459 178.084 176.600 0.042 0.000 1.037 201 K CA -0.269 56.027 56.287 0.015 0.000 0.928 201 K CB -0.151 32.339 32.500 -0.018 0.000 1.057 201 K HN 0.375 nan 8.250 nan 0.000 0.462 202 H N 0.000 119.056 119.070 -0.024 0.000 2.539 202 H HA 0.000 4.556 4.556 0.000 0.000 0.296 202 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 202 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496