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 3b4q_1_A DATA FIRST_RESID 117 DATA SEQUENCE LNSAPTPRDV VANAPAPVQA AVAGAQEYAA QAGLNTEELA VDALYNAIKV DATA SEQUENCE RLAGXXXGIP PQIEAFYQAN RTNFNGFYXA NRGAIDFIFS 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 117 L HA 0.000 nan 4.340 nan 0.000 0.249 117 L C 0.000 176.867 176.870 -0.005 0.000 1.165 117 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 117 L CB 0.000 42.060 42.059 0.001 0.000 0.961 118 N N 0.111 118.807 118.700 -0.007 0.000 2.512 118 N HA -0.122 4.625 4.740 0.011 0.000 0.183 118 N C 1.317 176.822 175.510 -0.007 0.000 1.073 118 N CA 1.285 54.329 53.050 -0.009 0.000 0.911 118 N CB 0.206 38.685 38.487 -0.013 0.000 0.964 118 N HN 0.645 nan 8.380 nan 0.000 0.447 119 S N -1.738 113.959 115.700 -0.003 0.000 2.593 119 S HA 0.409 4.886 4.470 0.011 0.000 0.217 119 S C 0.819 175.420 174.600 0.002 0.000 0.966 119 S CA -0.369 57.830 58.200 -0.001 0.000 0.914 119 S CB -0.272 62.929 63.200 0.000 0.000 0.776 119 S HN 0.489 nan 8.310 nan 0.000 0.523 120 A N 3.283 126.104 122.820 0.002 0.000 2.351 120 A HA 0.586 4.913 4.320 0.011 0.000 0.257 120 A C -2.154 175.433 177.584 0.006 0.000 1.087 120 A CA -1.519 50.523 52.037 0.008 0.000 0.798 120 A CB -0.362 18.645 19.000 0.012 0.000 1.033 120 A HN 0.355 nan 8.150 nan 0.000 0.488 121 P HA 0.201 nan 4.420 nan 0.000 0.271 121 P C 0.146 177.448 177.300 0.003 0.000 1.216 121 P CA 0.118 63.225 63.100 0.011 0.000 0.771 121 P CB 0.515 32.233 31.700 0.030 0.000 0.864 122 T N 0.137 114.675 114.554 -0.027 0.000 2.874 122 T HA 0.300 4.657 4.350 0.011 0.000 0.281 122 T C -1.851 172.779 174.700 -0.117 0.000 0.994 122 T CA -1.970 60.090 62.100 -0.066 0.000 1.015 122 T CB 0.438 69.257 68.868 -0.083 0.000 1.028 122 T HN 0.071 nan 8.240 nan 0.000 0.523 123 P HA -0.123 nan 4.420 nan 0.000 0.216 123 P C 1.675 178.747 177.300 -0.380 0.000 1.150 123 P CA 1.033 63.773 63.100 -0.601 0.000 0.843 123 P CB 0.013 31.056 31.700 -1.093 0.000 0.787 124 R N -0.038 120.309 120.500 -0.256 0.000 2.091 124 R HA -0.174 4.173 4.340 0.011 0.000 0.238 124 R C 1.594 177.828 176.300 -0.109 0.000 1.136 124 R CA 1.985 57.988 56.100 -0.162 0.000 0.959 124 R CB -0.616 29.614 30.300 -0.117 0.000 0.856 124 R HN 0.159 nan 8.270 nan 0.000 0.437 125 D N -0.274 120.077 120.400 -0.082 0.000 2.123 125 D HA -0.111 4.536 4.640 0.011 0.000 0.200 125 D C 1.985 178.268 176.300 -0.027 0.000 0.976 125 D CA 1.162 55.137 54.000 -0.042 0.000 0.831 125 D CB -0.154 40.633 40.800 -0.022 0.000 0.974 125 D HN 0.120 nan 8.370 nan 0.000 0.469 126 V N 1.546 121.455 119.914 -0.008 0.000 2.392 126 V HA -0.183 3.944 4.120 0.011 0.000 0.249 126 V C 2.263 178.283 176.094 -0.125 0.000 1.059 126 V CA 1.622 63.941 62.300 0.032 0.000 1.051 126 V CB -0.519 31.439 31.823 0.224 0.000 0.658 126 V HN 0.187 nan 8.190 nan 0.000 0.455 127 V N -2.124 117.676 119.914 -0.190 0.000 3.170 127 V HA 0.556 4.683 4.120 0.011 0.000 0.354 127 V C 1.938 177.953 176.094 -0.132 0.000 1.350 127 V CA 0.380 62.493 62.300 -0.312 0.000 1.244 127 V CB -0.508 31.117 31.823 -0.330 0.000 1.222 127 V HN 0.262 nan 8.190 nan 0.000 0.478 128 A N 1.846 124.622 122.820 -0.073 0.000 1.986 128 A HA -0.218 4.109 4.320 0.011 0.000 0.220 128 A C 1.753 179.328 177.584 -0.015 0.000 1.171 128 A CA 2.514 54.529 52.037 -0.036 0.000 0.640 128 A CB -0.768 18.221 19.000 -0.018 0.000 0.811 128 A HN 0.759 nan 8.150 nan 0.000 0.451 129 N N -1.061 117.644 118.700 0.008 0.000 2.214 129 N HA 0.450 5.197 4.740 0.011 0.000 0.214 129 N C 0.123 175.668 175.510 0.059 0.000 1.132 129 N CA 0.182 53.254 53.050 0.036 0.000 0.856 129 N CB 0.591 39.111 38.487 0.055 0.000 1.020 129 N HN 0.475 nan 8.380 nan 0.000 0.509 130 A N 1.494 124.339 122.820 0.041 0.000 2.257 130 A HA 0.504 4.831 4.320 0.011 0.000 0.289 130 A C -2.253 175.332 177.584 0.002 0.000 1.095 130 A CA -1.305 50.772 52.037 0.068 0.000 0.836 130 A CB 0.126 19.147 19.000 0.035 0.000 1.111 130 A HN -0.061 nan 8.150 nan 0.000 0.497 131 P HA 0.133 nan 4.420 nan 0.000 0.268 131 P C 0.803 178.035 177.300 -0.114 0.000 1.208 131 P CA 0.794 63.857 63.100 -0.062 0.000 0.777 131 P CB 0.564 32.210 31.700 -0.089 0.000 0.875 132 A N 5.052 127.830 122.820 -0.070 0.000 1.892 132 A HA -0.163 4.163 4.320 0.011 0.000 0.218 132 A C -0.459 177.063 177.584 -0.104 0.000 1.188 132 A CA 2.076 54.074 52.037 -0.065 0.000 0.631 132 A CB -2.535 16.449 19.000 -0.027 0.000 0.822 132 A HN 0.505 nan 8.150 nan 0.000 0.447 133 P HA -0.077 nan 4.420 nan 0.000 0.220 133 P C 1.538 178.686 177.300 -0.253 0.000 1.148 133 P CA 1.088 64.092 63.100 -0.159 0.000 0.803 133 P CB -0.094 31.548 31.700 -0.098 0.000 0.782 134 V N -0.192 119.482 119.914 -0.401 0.000 2.307 134 V HA -0.255 3.871 4.120 0.011 0.000 0.245 134 V C 2.489 178.514 176.094 -0.115 0.000 1.045 134 V CA 1.770 63.911 62.300 -0.265 0.000 1.024 134 V CB -1.247 30.428 31.823 -0.247 0.000 0.651 134 V HN 0.164 nan 8.190 nan 0.000 0.449 135 Q N -0.081 119.650 119.800 -0.115 0.000 2.135 135 Q HA -0.195 4.152 4.340 0.011 0.000 0.204 135 Q C 2.419 178.379 176.000 -0.066 0.000 0.981 135 Q CA 1.789 57.541 55.803 -0.084 0.000 0.856 135 Q CB -0.417 28.278 28.738 -0.072 0.000 0.902 135 Q HN 0.678 nan 8.270 nan 0.000 0.425 136 A N 1.235 124.020 122.820 -0.059 0.000 1.877 136 A HA -0.113 4.213 4.320 0.011 0.000 0.216 136 A C 2.328 179.898 177.584 -0.024 0.000 1.186 136 A CA 1.618 53.633 52.037 -0.036 0.000 0.620 136 A CB -0.791 18.193 19.000 -0.027 0.000 0.822 136 A HN 0.396 nan 8.150 nan 0.000 0.443 137 A N -0.671 122.139 122.820 -0.017 0.000 1.902 137 A HA 0.022 4.349 4.320 0.011 0.000 0.217 137 A C 2.222 179.812 177.584 0.010 0.000 1.181 137 A CA 1.788 53.834 52.037 0.015 0.000 0.623 137 A CB -0.854 18.177 19.000 0.052 0.000 0.818 137 A HN 0.386 nan 8.150 nan 0.000 0.443 138 V N -0.212 119.693 119.914 -0.015 0.000 2.358 138 V HA -0.192 3.935 4.120 0.011 0.000 0.246 138 V C 3.040 179.075 176.094 -0.098 0.000 1.047 138 V CA 1.724 63.974 62.300 -0.082 0.000 1.035 138 V CB -1.197 30.538 31.823 -0.148 0.000 0.658 138 V HN 0.607 nan 8.190 nan 0.000 0.452 139 A N 0.741 123.517 122.820 -0.073 0.000 1.883 139 A HA -0.136 4.191 4.320 0.011 0.000 0.217 139 A C 2.436 180.003 177.584 -0.029 0.000 1.186 139 A CA 2.109 54.111 52.037 -0.058 0.000 0.624 139 A CB -1.317 17.657 19.000 -0.044 0.000 0.822 139 A HN 0.520 nan 8.150 nan 0.000 0.444 140 G N -0.642 108.151 108.800 -0.012 0.000 2.418 140 G HA2 -0.012 3.955 3.960 0.011 0.000 0.217 140 G HA3 -0.012 3.955 3.960 0.011 0.000 0.217 140 G C 1.754 176.681 174.900 0.045 0.000 1.158 140 G CA 1.570 46.679 45.100 0.015 0.000 0.771 140 G HN 0.830 nan 8.290 nan 0.000 0.545 141 A N 0.206 123.043 122.820 0.028 0.000 1.902 141 A HA -0.087 4.240 4.320 0.011 0.000 0.217 141 A C 2.294 179.898 177.584 0.033 0.000 1.181 141 A CA 2.055 54.125 52.037 0.055 0.000 0.623 141 A CB -0.528 18.485 19.000 0.023 0.000 0.818 141 A HN 0.464 nan 8.150 nan 0.000 0.443 142 Q N -0.874 118.907 119.800 -0.033 0.000 2.119 142 Q HA -0.234 4.112 4.340 0.011 0.000 0.201 142 Q C 2.010 177.993 176.000 -0.028 0.000 0.972 142 Q CA 1.854 57.621 55.803 -0.059 0.000 0.847 142 Q CB -0.099 28.576 28.738 -0.104 0.000 0.903 142 Q HN 0.645 nan 8.270 nan 0.000 0.433 143 E N -0.485 119.716 120.200 0.002 0.000 2.046 143 E HA -0.205 4.152 4.350 0.011 0.000 0.190 143 E C 1.620 178.244 176.600 0.040 0.000 0.982 143 E CA 1.327 57.735 56.400 0.014 0.000 0.800 143 E CB -0.551 29.165 29.700 0.027 0.000 0.756 143 E HN 0.521 nan 8.360 nan 0.000 0.449 144 Y N 0.553 120.838 120.300 -0.026 0.000 2.181 144 Y HA -0.093 4.463 4.550 0.010 0.000 0.288 144 Y C 2.094 177.984 175.900 -0.017 0.000 1.146 144 Y CA 1.825 59.915 58.100 -0.017 0.000 1.164 144 Y CB -0.819 37.634 38.460 -0.012 0.000 0.982 144 Y HN 0.116 nan 8.280 nan 0.000 0.515 145 A N 0.455 123.197 122.820 -0.130 0.000 1.940 145 A HA -0.157 4.169 4.320 0.011 0.000 0.219 145 A C 2.445 179.907 177.584 -0.202 0.000 1.176 145 A CA 2.080 54.005 52.037 -0.187 0.000 0.631 145 A CB -1.479 17.481 19.000 -0.066 0.000 0.814 145 A HN 0.599 nan 8.150 nan 0.000 0.446 146 A N -1.343 121.392 122.820 -0.142 0.000 1.898 146 A HA -0.152 4.175 4.320 0.011 0.000 0.216 146 A C 2.149 179.648 177.584 -0.142 0.000 1.181 146 A CA 1.571 53.539 52.037 -0.114 0.000 0.620 146 A CB -0.416 18.539 19.000 -0.074 0.000 0.819 146 A HN 0.498 nan 8.150 nan 0.000 0.442 147 Q N -0.678 119.014 119.800 -0.179 0.000 2.079 147 Q HA -0.032 4.315 4.340 0.011 0.000 0.200 147 Q C 2.153 178.014 176.000 -0.232 0.000 0.974 147 Q CA 1.666 57.370 55.803 -0.165 0.000 0.840 147 Q CB -0.505 28.169 28.738 -0.106 0.000 0.898 147 Q HN 0.638 nan 8.270 nan 0.000 0.430 148 A N -0.588 121.968 122.820 -0.440 0.000 2.275 148 A HA 0.368 4.694 4.320 0.011 0.000 0.212 148 A C 1.306 178.747 177.584 -0.238 0.000 1.201 148 A CA 0.802 52.597 52.037 -0.403 0.000 0.843 148 A CB -0.021 18.523 19.000 -0.761 0.000 0.873 148 A HN 0.393 nan 8.150 nan 0.000 0.492 149 G N -0.534 108.146 108.800 -0.200 0.000 2.198 149 G HA2 -0.210 3.757 3.960 0.011 0.000 0.257 149 G HA3 -0.210 3.757 3.960 0.011 0.000 0.257 149 G C 0.021 174.861 174.900 -0.101 0.000 1.042 149 G CA 0.528 45.555 45.100 -0.121 0.000 0.791 149 G HN 0.458 nan 8.290 nan 0.000 0.502 150 L N -0.598 120.549 121.223 -0.127 0.000 2.400 150 L HA 0.450 4.796 4.340 0.011 0.000 0.264 150 L C 0.956 177.797 176.870 -0.049 0.000 1.061 150 L CA -1.183 53.614 54.840 -0.072 0.000 0.799 150 L CB 0.680 42.707 42.059 -0.054 0.000 1.240 150 L HN 0.172 nan 8.230 nan 0.000 0.461 151 N N 0.319 119.007 118.700 -0.020 0.000 2.431 151 N HA 0.009 4.755 4.740 0.011 0.000 0.265 151 N C 0.546 176.051 175.510 -0.008 0.000 1.184 151 N CA 0.039 53.082 53.050 -0.012 0.000 0.943 151 N CB 1.361 39.849 38.487 0.001 0.000 1.080 151 N HN 0.559 nan 8.380 nan 0.000 0.477 152 T N 3.531 118.072 114.554 -0.023 0.000 2.708 152 T HA -0.134 4.223 4.350 0.011 0.000 0.266 152 T C 1.395 176.077 174.700 -0.030 0.000 1.037 152 T CA 1.266 63.344 62.100 -0.037 0.000 1.146 152 T CB 0.043 68.876 68.868 -0.058 0.000 0.865 152 T HN 0.602 nan 8.240 nan 0.000 0.435 153 E N 0.606 120.807 120.200 0.003 0.000 2.077 153 E HA -0.161 4.196 4.350 0.011 0.000 0.193 153 E C 2.343 179.003 176.600 0.100 0.000 0.989 153 E CA 1.004 57.445 56.400 0.067 0.000 0.800 153 E CB -0.106 29.661 29.700 0.111 0.000 0.746 153 E HN 0.603 nan 8.360 nan 0.000 0.452 154 E N 1.012 121.246 120.200 0.056 0.000 2.077 154 E HA -0.175 4.181 4.350 0.011 0.000 0.193 154 E C 2.222 178.862 176.600 0.066 0.000 0.989 154 E CA 0.593 57.020 56.400 0.046 0.000 0.800 154 E CB 0.019 29.732 29.700 0.023 0.000 0.746 154 E HN 0.182 nan 8.360 nan 0.000 0.452 155 L N 0.316 121.575 121.223 0.061 0.000 2.046 155 L HA -0.156 4.191 4.340 0.011 0.000 0.208 155 L C 2.586 179.505 176.870 0.082 0.000 1.077 155 L CA 1.209 56.096 54.840 0.079 0.000 0.747 155 L CB -0.496 41.613 42.059 0.084 0.000 0.896 155 L HN 0.286 nan 8.230 nan 0.000 0.432 156 A N -0.666 122.183 122.820 0.049 0.000 1.898 156 A HA -0.150 4.177 4.320 0.011 0.000 0.216 156 A C 2.244 180.000 177.584 0.286 0.000 1.181 156 A CA 1.566 53.627 52.037 0.041 0.000 0.620 156 A CB -0.714 18.096 19.000 -0.317 0.000 0.819 156 A HN 0.237 nan 8.150 nan 0.000 0.442 157 V N 0.784 120.883 119.914 0.308 0.000 2.287 157 V HA -0.281 3.846 4.120 0.011 0.000 0.248 157 V C 2.230 178.329 176.094 0.009 0.000 1.053 157 V CA 2.411 64.730 62.300 0.032 0.000 1.027 157 V CB -0.863 30.845 31.823 -0.191 0.000 0.646 157 V HN 0.507 nan 8.190 nan 0.000 0.447 158 D N 0.392 120.871 120.400 0.132 0.000 2.104 158 D HA -0.147 4.500 4.640 0.011 0.000 0.194 158 D C 2.221 178.612 176.300 0.152 0.000 0.994 158 D CA 1.760 55.871 54.000 0.185 0.000 0.830 158 D CB -0.446 40.457 40.800 0.170 0.000 0.959 158 D HN 0.448 nan 8.370 nan 0.000 0.452 159 A N 0.559 123.464 122.820 0.141 0.000 1.902 159 A HA -0.136 4.190 4.320 0.011 0.000 0.217 159 A C 2.129 179.818 177.584 0.175 0.000 1.181 159 A CA 1.052 53.163 52.037 0.124 0.000 0.623 159 A CB -0.645 18.413 19.000 0.096 0.000 0.818 159 A HN 0.243 nan 8.150 nan 0.000 0.443 160 L N -1.853 119.536 121.223 0.277 0.000 2.072 160 L HA -0.058 4.288 4.340 0.011 0.000 0.205 160 L C 2.244 179.374 176.870 0.433 0.000 1.079 160 L CA 2.032 57.106 54.840 0.390 0.000 0.752 160 L CB -1.032 41.397 42.059 0.617 0.000 0.906 160 L HN 0.504 nan 8.230 nan 0.000 0.436 161 Y N 0.533 120.978 120.300 0.242 0.000 2.165 161 Y HA -0.302 4.257 4.550 0.015 0.000 0.286 161 Y C 2.572 178.502 175.900 0.049 0.000 1.155 161 Y CA 2.141 60.330 58.100 0.149 0.000 1.164 161 Y CB -0.579 37.704 38.460 -0.295 0.000 0.978 161 Y HN 0.475 nan 8.280 nan 0.000 0.513 162 N N 0.138 118.819 118.700 -0.033 0.000 2.166 162 N HA -0.149 4.598 4.740 0.011 0.000 0.186 162 N C 1.891 177.378 175.510 -0.040 0.000 1.019 162 N CA 1.490 54.468 53.050 -0.120 0.000 0.856 162 N CB -0.519 37.950 38.487 -0.030 0.000 0.993 162 N HN 0.430 nan 8.380 nan 0.000 0.426 163 A N 0.433 123.306 122.820 0.088 0.000 1.933 163 A HA -0.085 4.242 4.320 0.011 0.000 0.218 163 A C 2.249 179.973 177.584 0.233 0.000 1.175 163 A CA 1.143 53.288 52.037 0.180 0.000 0.628 163 A CB -0.759 18.386 19.000 0.242 0.000 0.814 163 A HN 0.395 nan 8.150 nan 0.000 0.444 164 I N -0.438 120.262 120.570 0.216 0.000 2.179 164 I HA -0.292 3.885 4.170 0.011 0.000 0.242 164 I C 2.482 178.557 176.117 -0.070 0.000 1.088 164 I CA 1.633 63.005 61.300 0.119 0.000 1.357 164 I CB -0.289 37.812 38.000 0.170 0.000 1.051 164 I HN 0.285 nan 8.210 nan 0.000 0.409 165 K N 0.363 120.661 120.400 -0.172 0.000 2.063 165 K HA -0.149 4.178 4.320 0.011 0.000 0.208 165 K C 2.117 178.647 176.600 -0.117 0.000 1.048 165 K CA 1.366 57.532 56.287 -0.202 0.000 0.928 165 K CB -0.338 31.967 32.500 -0.325 0.000 0.713 165 K HN 0.163 nan 8.250 nan 0.000 0.442 166 V N 1.365 121.233 119.914 -0.077 0.000 2.332 166 V HA -0.248 3.879 4.120 0.011 0.000 0.248 166 V C 2.383 178.441 176.094 -0.060 0.000 1.055 166 V CA 1.794 64.067 62.300 -0.045 0.000 1.038 166 V CB -0.446 31.375 31.823 -0.004 0.000 0.651 166 V HN 0.243 nan 8.190 nan 0.000 0.450 167 R N 0.032 120.478 120.500 -0.090 0.000 2.115 167 R HA -0.018 4.329 4.340 0.011 0.000 0.230 167 R C 1.963 178.153 176.300 -0.184 0.000 1.111 167 R CA 1.519 57.506 56.100 -0.188 0.000 0.976 167 R CB -0.636 29.382 30.300 -0.471 0.000 0.870 167 R HN 0.496 nan 8.270 nan 0.000 0.445 168 L N -0.528 120.604 121.223 -0.151 0.000 2.179 168 L HA 0.081 4.428 4.340 0.011 0.000 0.208 168 L C 2.340 179.166 176.870 -0.072 0.000 1.096 168 L CA 0.952 55.729 54.840 -0.104 0.000 0.779 168 L CB -0.499 41.514 42.059 -0.076 0.000 0.922 168 L HN 0.247 nan 8.230 nan 0.000 0.443 169 A N 0.507 123.286 122.820 -0.069 0.000 1.908 169 A HA -0.038 4.289 4.320 0.011 0.000 0.218 169 A C 1.702 179.259 177.584 -0.045 0.000 1.181 169 A CA 1.187 53.194 52.037 -0.051 0.000 0.627 169 A CB -1.297 17.674 19.000 -0.048 0.000 0.818 169 A HN 0.380 nan 8.150 nan 0.000 0.445 175 I N 2.957 123.530 120.570 0.006 0.000 2.436 175 I HA 0.439 4.615 4.170 0.011 0.000 0.289 175 I C -1.807 174.342 176.117 0.053 0.000 1.083 175 I CA -2.577 58.739 61.300 0.026 0.000 1.372 175 I CB 0.609 38.632 38.000 0.037 0.000 1.408 175 I HN 0.210 nan 8.210 nan 0.000 0.516 176 P HA 0.147 nan 4.420 nan 0.000 0.265 176 P C -2.216 175.119 177.300 0.059 0.000 1.193 176 P CA -0.862 62.266 63.100 0.046 0.000 0.765 176 P CB -0.032 31.694 31.700 0.043 0.000 0.823 177 P HA -0.222 nan 4.420 nan 0.000 0.217 177 P C 1.514 178.807 177.300 -0.012 0.000 1.148 177 P CA 1.323 64.434 63.100 0.018 0.000 0.828 177 P CB 0.007 31.702 31.700 -0.008 0.000 0.783 178 Q N -0.481 119.300 119.800 -0.032 0.000 2.124 178 Q HA -0.140 4.207 4.340 0.011 0.000 0.202 178 Q C 2.021 178.005 176.000 -0.027 0.000 0.977 178 Q CA 1.274 57.006 55.803 -0.118 0.000 0.850 178 Q CB -0.449 28.257 28.738 -0.054 0.000 0.901 178 Q HN 0.218 nan 8.270 nan 0.000 0.429 179 I N 0.482 121.132 120.570 0.132 0.000 2.252 179 I HA -0.233 3.944 4.170 0.011 0.000 0.245 179 I C 2.367 178.686 176.117 0.336 0.000 1.102 179 I CA 1.275 62.742 61.300 0.277 0.000 1.385 179 I CB -0.342 37.829 38.000 0.284 0.000 1.064 179 I HN 0.262 nan 8.210 nan 0.000 0.414 180 E N 1.833 122.200 120.200 0.278 0.000 2.085 180 E HA -0.241 4.116 4.350 0.011 0.000 0.194 180 E C 2.090 178.772 176.600 0.137 0.000 0.994 180 E CA 1.898 58.441 56.400 0.238 0.000 0.801 180 E CB -0.157 29.667 29.700 0.206 0.000 0.743 180 E HN 0.427 nan 8.360 nan 0.000 0.453 181 A N -0.361 122.472 122.820 0.021 0.000 1.898 181 A HA -0.084 4.242 4.320 0.011 0.000 0.216 181 A C 2.002 179.564 177.584 -0.037 0.000 1.181 181 A CA 1.351 53.333 52.037 -0.093 0.000 0.620 181 A CB -0.860 17.974 19.000 -0.276 0.000 0.819 181 A HN 0.364 nan 8.150 nan 0.000 0.442 182 F N -1.565 118.444 119.950 0.098 0.000 2.293 182 F HA -0.087 4.441 4.527 0.002 0.000 0.300 182 F C 2.102 178.059 175.800 0.262 0.000 1.086 182 F CA 0.671 58.738 58.000 0.111 0.000 1.375 182 F CB -1.015 38.004 39.000 0.031 0.000 1.045 182 F HN 0.468 nan 8.300 nan 0.000 0.516 183 Y N 1.269 121.759 120.300 0.318 0.000 2.114 183 Y HA -0.241 4.318 4.550 0.014 0.000 0.284 183 Y C 2.369 178.250 175.900 -0.032 0.000 1.143 183 Y CA 1.775 59.930 58.100 0.091 0.000 1.135 183 Y CB -0.577 37.565 38.460 -0.530 0.000 0.980 183 Y HN -0.027 nan 8.280 nan 0.000 0.499 184 Q N -0.050 119.678 119.800 -0.120 0.000 2.224 184 Q HA -0.057 4.290 4.340 0.011 0.000 0.203 184 Q C 2.344 178.273 176.000 -0.119 0.000 0.970 184 Q CA 1.263 56.934 55.803 -0.219 0.000 0.865 184 Q CB -0.645 28.039 28.738 -0.090 0.000 0.922 184 Q HN 0.623 nan 8.270 nan 0.000 0.445 185 A N 0.795 123.619 122.820 0.006 0.000 2.169 185 A HA -0.012 4.315 4.320 0.011 0.000 0.212 185 A C 0.914 178.534 177.584 0.059 0.000 1.153 185 A CA 0.426 52.495 52.037 0.054 0.000 0.756 185 A CB 0.177 19.262 19.000 0.142 0.000 0.813 185 A HN 0.208 nan 8.150 nan 0.000 0.471 186 N N -0.531 118.198 118.700 0.048 0.000 2.588 186 N HA 0.111 4.857 4.740 0.011 0.000 0.298 186 N C 0.268 175.742 175.510 -0.061 0.000 1.718 186 N CA -0.288 52.800 53.050 0.062 0.000 0.888 186 N CB 0.511 39.131 38.487 0.222 0.000 1.389 186 N HN 0.203 nan 8.380 nan 0.000 0.491 187 R N 0.310 120.698 120.500 -0.187 0.000 2.152 187 R HA -0.034 4.312 4.340 0.011 0.000 0.232 187 R C 1.687 177.901 176.300 -0.143 0.000 1.117 187 R CA 1.357 57.272 56.100 -0.309 0.000 0.981 187 R CB -0.410 29.686 30.300 -0.340 0.000 0.870 187 R HN 0.326 nan 8.270 nan 0.000 0.451 188 T N -3.208 111.311 114.554 -0.058 0.000 3.040 188 T HA 0.122 4.479 4.350 0.011 0.000 0.266 188 T C 0.203 174.933 174.700 0.051 0.000 1.005 188 T CA -0.477 61.621 62.100 -0.003 0.000 0.906 188 T CB 0.018 68.882 68.868 -0.007 0.000 1.082 188 T HN -0.110 nan 8.240 nan 0.000 0.531 189 N N 0.777 119.517 118.700 0.066 0.000 2.706 189 N HA 0.293 5.040 4.740 0.011 0.000 0.240 189 N C 0.002 175.610 175.510 0.163 0.000 1.039 189 N CA -1.303 51.810 53.050 0.104 0.000 0.888 189 N CB 0.450 38.979 38.487 0.071 0.000 1.128 189 N HN 0.129 nan 8.380 nan 0.000 0.512 190 F N 3.798 123.811 119.950 0.104 0.000 2.075 190 F HA -0.082 4.454 4.527 0.015 0.000 0.297 190 F C 2.029 177.963 175.800 0.224 0.000 1.113 190 F CA 1.601 59.702 58.000 0.168 0.000 1.218 190 F CB -0.096 38.968 39.000 0.107 0.000 0.984 190 F HN 0.582 nan 8.300 nan 0.000 0.472 191 N N 0.350 119.163 118.700 0.188 0.000 2.104 191 N HA -0.165 4.582 4.740 0.011 0.000 0.190 191 N C 2.094 177.612 175.510 0.014 0.000 1.024 191 N CA 1.496 54.614 53.050 0.114 0.000 0.853 191 N CB -0.631 37.940 38.487 0.140 0.000 1.008 191 N HN 0.452 nan 8.380 nan 0.000 0.424 192 G N 0.066 108.881 108.800 0.025 0.000 2.418 192 G HA2 -0.246 3.721 3.960 0.011 0.000 0.217 192 G HA3 -0.246 3.721 3.960 0.011 0.000 0.217 192 G C 1.336 176.203 174.900 -0.055 0.000 1.158 192 G CA 0.427 45.519 45.100 -0.014 0.000 0.771 192 G HN 0.397 nan 8.290 nan 0.000 0.545 193 F N 0.524 120.377 119.950 -0.162 0.000 2.102 193 F HA 0.152 4.681 4.527 0.004 0.000 0.298 193 F C 1.421 177.094 175.800 -0.212 0.000 1.105 193 F CA -0.338 57.566 58.000 -0.160 0.000 1.239 193 F CB -0.490 38.434 39.000 -0.126 0.000 0.991 193 F HN 0.163 nan 8.300 nan 0.000 0.474 197 N N -0.327 117.978 118.700 -0.658 0.000 2.235 197 N HA 0.197 4.943 4.740 0.011 0.000 0.209 197 N C 1.314 176.598 175.510 -0.378 0.000 1.122 197 N CA -0.051 52.737 53.050 -0.437 0.000 0.845 197 N CB 0.243 38.436 38.487 -0.490 0.000 1.004 197 N HN 0.480 nan 8.380 nan 0.000 0.499 198 R N 0.523 120.722 120.500 -0.502 0.000 2.081 198 R HA -0.056 4.291 4.340 0.011 0.000 0.235 198 R C 2.092 178.259 176.300 -0.222 0.000 1.131 198 R CA 1.504 57.296 56.100 -0.513 0.000 0.960 198 R CB -0.233 29.694 30.300 -0.622 0.000 0.856 198 R HN 0.247 nan 8.270 nan 0.000 0.436 199 G N -0.166 108.536 108.800 -0.162 0.000 2.402 199 G HA2 -0.258 3.709 3.960 0.011 0.000 0.216 199 G HA3 -0.258 3.709 3.960 0.011 0.000 0.216 199 G C 1.492 176.410 174.900 0.029 0.000 1.162 199 G CA 0.697 45.765 45.100 -0.053 0.000 0.777 199 G HN 0.461 nan 8.290 nan 0.000 0.539 200 A N 0.870 123.701 122.820 0.019 0.000 1.883 200 A HA -0.022 4.305 4.320 0.011 0.000 0.217 200 A C 2.406 180.095 177.584 0.174 0.000 1.186 200 A CA 1.429 53.531 52.037 0.108 0.000 0.624 200 A CB -0.413 18.637 19.000 0.083 0.000 0.822 200 A HN 0.380 nan 8.150 nan 0.000 0.444 201 I N -0.223 120.428 120.570 0.135 0.000 2.226 201 I HA -0.242 3.935 4.170 0.011 0.000 0.245 201 I C 1.851 178.142 176.117 0.290 0.000 1.100 201 I CA 1.499 62.971 61.300 0.286 0.000 1.374 201 I CB -0.450 37.671 38.000 0.201 0.000 1.057 201 I HN 0.251 nan 8.210 nan 0.000 0.413 202 D N 0.464 120.964 120.400 0.165 0.000 2.144 202 D HA -0.215 4.432 4.640 0.011 0.000 0.199 202 D C 1.870 178.271 176.300 0.170 0.000 0.984 202 D CA 1.298 55.388 54.000 0.149 0.000 0.834 202 D CB -0.291 40.566 40.800 0.094 0.000 0.955 202 D HN 0.273 nan 8.370 nan 0.000 0.465 203 F N 1.013 120.987 119.950 0.041 0.000 2.128 203 F HA -0.007 4.526 4.527 0.011 0.000 0.295 203 F C 2.119 177.912 175.800 -0.011 0.000 1.100 203 F CA 0.993 59.000 58.000 0.012 0.000 1.260 203 F CB -0.265 38.731 39.000 -0.006 0.000 1.009 203 F HN -0.153 nan 8.300 nan 0.000 0.476 204 I N -0.997 119.490 120.570 -0.138 0.000 2.439 204 I HA -0.237 3.939 4.170 0.011 0.000 0.251 204 I C 1.245 177.046 176.117 -0.526 0.000 1.139 204 I CA 1.051 62.105 61.300 -0.409 0.000 1.438 204 I CB -0.346 37.477 38.000 -0.294 0.000 1.085 204 I HN 0.041 nan 8.210 nan 0.000 0.427 205 F N 0.824 120.716 119.950 -0.095 0.000 2.664 205 F HA 0.140 4.673 4.527 0.010 0.000 0.303 205 F C 1.687 177.442 175.800 -0.075 0.000 1.092 205 F CA -0.497 57.465 58.000 -0.063 0.000 1.305 205 F CB -0.521 38.478 39.000 -0.001 0.000 1.054 205 F HN -0.079 nan 8.300 nan 0.000 0.565 206 S N 0.000 115.690 115.700 -0.017 0.000 2.498 206 S HA 0.000 4.477 4.470 0.011 0.000 0.327 206 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 206 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517