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 1rf0_1_A DATA FIRST_RESID 127 DATA SEQUENCE IEKVQHIQLL QKNVRAQLVD MKRLEVDIDI KIRSCRGSCS RALAREVDLK DATA SEQUENCE DYEDQQKQLE QVIA 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 127 I HA 0.000 nan 4.170 nan 0.000 0.288 127 I C 0.000 176.119 176.117 0.003 0.000 1.063 127 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 127 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 128 E N 1.218 121.413 120.200 -0.008 0.000 2.550 128 E HA 0.027 4.382 4.350 0.007 0.000 0.206 128 E C 1.318 177.904 176.600 -0.024 0.000 0.845 128 E CA 0.706 57.111 56.400 0.008 0.000 1.461 128 E CB 0.362 30.061 29.700 -0.002 0.000 1.452 128 E HN 0.610 nan 8.360 nan 0.000 0.780 129 K N 0.797 121.132 120.400 -0.109 0.000 2.283 129 K HA 0.031 4.355 4.320 0.007 0.000 0.202 129 K C 1.697 178.270 176.600 -0.044 0.000 1.048 129 K CA 1.315 57.482 56.287 -0.200 0.000 0.948 129 K CB -0.054 32.354 32.500 -0.154 0.000 0.742 129 K HN -0.074 nan 8.250 nan 0.000 0.458 130 V N 1.727 121.642 119.914 0.001 0.000 2.719 130 V HA -0.139 3.985 4.120 0.007 0.000 0.252 130 V C 2.231 178.365 176.094 0.067 0.000 1.065 130 V CA 1.427 63.745 62.300 0.030 0.000 1.086 130 V CB -0.407 31.426 31.823 0.017 0.000 0.700 130 V HN 0.392 nan 8.190 nan 0.000 0.467 131 Q N -0.836 119.025 119.800 0.103 0.000 2.172 131 Q HA -0.171 4.174 4.340 0.007 0.000 0.200 131 Q C 2.222 178.312 176.000 0.151 0.000 0.964 131 Q CA 1.352 57.225 55.803 0.117 0.000 0.855 131 Q CB -0.124 28.690 28.738 0.127 0.000 0.918 131 Q HN 0.685 nan 8.270 nan 0.000 0.444 132 H N 0.368 119.439 119.070 0.002 0.000 2.387 132 H HA -0.072 4.488 4.556 0.007 0.000 0.299 132 H C 1.787 177.116 175.328 0.002 0.000 1.090 132 H CA 1.271 57.320 56.048 0.002 0.000 1.332 132 H CB -0.040 29.724 29.762 0.002 0.000 1.386 132 H HN 0.196 nan 8.280 nan 0.000 0.516 133 I N 0.099 120.748 120.570 0.132 0.000 2.439 133 I HA -0.195 3.980 4.170 0.007 0.000 0.251 133 I C 1.652 177.794 176.117 0.042 0.000 1.139 133 I CA 0.972 62.313 61.300 0.069 0.000 1.438 133 I CB -0.236 37.794 38.000 0.050 0.000 1.085 133 I HN 0.287 nan 8.210 nan 0.000 0.427 134 Q N 0.229 120.053 119.800 0.041 0.000 2.436 134 Q HA -0.111 4.234 4.340 0.007 0.000 0.209 134 Q C 2.002 178.010 176.000 0.013 0.000 0.965 134 Q CA 0.835 56.653 55.803 0.024 0.000 0.910 134 Q CB 0.143 28.895 28.738 0.024 0.000 0.980 134 Q HN 0.411 nan 8.270 nan 0.000 0.491 135 L N -0.371 120.856 121.223 0.008 0.000 2.221 135 L HA 0.040 4.384 4.340 0.007 0.000 0.202 135 L C 1.646 178.512 176.870 -0.007 0.000 1.074 135 L CA 1.121 55.953 54.840 -0.012 0.000 0.795 135 L CB 0.051 42.082 42.059 -0.047 0.000 0.960 135 L HN 0.140 nan 8.230 nan 0.000 0.458 136 L N -0.700 120.525 121.223 0.003 0.000 2.456 136 L HA -0.121 4.224 4.340 0.007 0.000 0.224 136 L C 2.240 179.117 176.870 0.011 0.000 1.148 136 L CA 0.734 55.579 54.840 0.008 0.000 0.825 136 L CB -0.355 41.715 42.059 0.019 0.000 0.937 136 L HN 0.473 nan 8.230 nan 0.000 0.450 137 Q N -0.142 119.665 119.800 0.012 0.000 2.089 137 Q HA -0.121 4.223 4.340 0.007 0.000 0.195 137 Q C 2.073 178.079 176.000 0.010 0.000 0.963 137 Q CA 0.953 56.763 55.803 0.012 0.000 0.834 137 Q CB 0.138 28.884 28.738 0.013 0.000 0.906 137 Q HN 0.427 nan 8.270 nan 0.000 0.452 138 K N 0.527 120.931 120.400 0.007 0.000 2.097 138 K HA -0.073 4.252 4.320 0.007 0.000 0.205 138 K C 1.772 178.375 176.600 0.005 0.000 1.050 138 K CA 1.019 57.309 56.287 0.005 0.000 0.938 138 K CB -0.003 32.498 32.500 0.001 0.000 0.718 138 K HN 0.075 nan 8.250 nan 0.000 0.442 139 N N 0.766 119.468 118.700 0.003 0.000 2.084 139 N HA -0.139 4.606 4.740 0.007 0.000 0.190 139 N C 1.804 177.320 175.510 0.010 0.000 1.030 139 N CA 1.548 54.600 53.050 0.003 0.000 0.849 139 N CB -0.365 38.121 38.487 -0.002 0.000 1.012 139 N HN 0.138 nan 8.380 nan 0.000 0.423 140 V N -0.854 119.068 119.914 0.013 0.000 3.305 140 V HA 0.088 4.213 4.120 0.007 0.000 0.269 140 V C 2.027 178.136 176.094 0.025 0.000 1.157 140 V CA 1.140 63.451 62.300 0.019 0.000 1.157 140 V CB -0.458 31.375 31.823 0.017 0.000 0.772 140 V HN 0.151 nan 8.190 nan 0.000 0.498 141 R N 0.447 120.959 120.500 0.021 0.000 2.128 141 R HA 0.285 4.630 4.340 0.007 0.000 0.211 141 R C 2.229 178.542 176.300 0.023 0.000 1.067 141 R CA 1.179 57.293 56.100 0.024 0.000 1.010 141 R CB -0.374 29.937 30.300 0.017 0.000 0.922 141 R HN 0.488 nan 8.270 nan 0.000 0.457 142 A N 0.618 123.448 122.820 0.016 0.000 1.898 142 A HA -0.168 4.156 4.320 0.007 0.000 0.216 142 A C 2.003 179.596 177.584 0.016 0.000 1.181 142 A CA 1.221 53.265 52.037 0.011 0.000 0.620 142 A CB -0.488 18.515 19.000 0.006 0.000 0.819 142 A HN 0.480 nan 8.150 nan 0.000 0.442 143 Q N -0.853 118.961 119.800 0.023 0.000 2.297 143 Q HA 0.023 4.367 4.340 0.007 0.000 0.204 143 Q C 1.845 177.879 176.000 0.056 0.000 0.962 143 Q CA 0.622 56.444 55.803 0.032 0.000 0.879 143 Q CB -0.103 28.654 28.738 0.032 0.000 0.947 143 Q HN 0.698 nan 8.270 nan 0.000 0.462 144 L N -0.922 120.339 121.223 0.063 0.000 2.095 144 L HA -0.121 4.223 4.340 0.007 0.000 0.204 144 L C 2.199 179.114 176.870 0.075 0.000 1.080 144 L CA 0.476 55.382 54.840 0.110 0.000 0.759 144 L CB -0.052 42.067 42.059 0.099 0.000 0.914 144 L HN 0.089 nan 8.230 nan 0.000 0.439 145 V N -0.192 119.739 119.914 0.029 0.000 2.307 145 V HA -0.304 3.820 4.120 0.007 0.000 0.245 145 V C 2.119 178.192 176.094 -0.036 0.000 1.045 145 V CA 2.115 64.409 62.300 -0.009 0.000 1.024 145 V CB -0.248 31.571 31.823 -0.006 0.000 0.651 145 V HN 0.504 nan 8.190 nan 0.000 0.449 146 D N -0.693 119.698 120.400 -0.015 0.000 2.123 146 D HA -0.211 4.433 4.640 0.007 0.000 0.196 146 D C 2.123 178.400 176.300 -0.037 0.000 0.992 146 D CA 1.524 55.511 54.000 -0.021 0.000 0.833 146 D CB -0.094 40.704 40.800 -0.003 0.000 0.954 146 D HN 0.162 nan 8.370 nan 0.000 0.455 147 M N 0.096 119.688 119.600 -0.014 0.000 2.175 147 M HA -0.079 4.405 4.480 0.007 0.000 0.264 147 M C 2.139 178.291 176.300 -0.246 0.000 1.063 147 M CA 1.071 56.362 55.300 -0.015 0.000 1.119 147 M CB -0.704 32.002 32.600 0.176 0.000 1.377 147 M HN 0.074 nan 8.290 nan 0.000 0.415 148 K N 0.016 120.194 120.400 -0.370 0.000 2.057 148 K HA -0.159 4.165 4.320 0.007 0.000 0.207 148 K C 2.071 178.464 176.600 -0.345 0.000 1.049 148 K CA 1.382 57.296 56.287 -0.621 0.000 0.931 148 K CB 0.093 32.371 32.500 -0.370 0.000 0.714 148 K HN 0.226 nan 8.250 nan 0.000 0.440 149 R N 0.171 120.557 120.500 -0.191 0.000 2.075 149 R HA -0.108 4.237 4.340 0.007 0.000 0.232 149 R C 2.335 178.573 176.300 -0.103 0.000 1.126 149 R CA 1.109 57.137 56.100 -0.121 0.000 0.963 149 R CB -0.360 29.894 30.300 -0.076 0.000 0.858 149 R HN 0.165 nan 8.270 nan 0.000 0.435 150 L N 1.431 122.596 121.223 -0.096 0.000 2.131 150 L HA -0.153 4.191 4.340 0.007 0.000 0.210 150 L C 2.050 178.880 176.870 -0.066 0.000 1.092 150 L CA 1.818 56.621 54.840 -0.061 0.000 0.759 150 L CB -0.341 41.697 42.059 -0.035 0.000 0.903 150 L HN 0.053 nan 8.230 nan 0.000 0.435 151 E N -0.851 119.275 120.200 -0.123 0.000 2.028 151 E HA -0.159 4.196 4.350 0.007 0.000 0.191 151 E C 2.055 178.608 176.600 -0.078 0.000 0.988 151 E CA 1.846 58.181 56.400 -0.108 0.000 0.799 151 E CB -0.267 29.282 29.700 -0.252 0.000 0.755 151 E HN 0.328 nan 8.360 nan 0.000 0.447 152 V N 1.004 120.857 119.914 -0.101 0.000 2.358 152 V HA -0.215 3.909 4.120 0.007 0.000 0.246 152 V C 2.076 178.144 176.094 -0.043 0.000 1.047 152 V CA 2.005 64.266 62.300 -0.065 0.000 1.035 152 V CB -0.739 31.041 31.823 -0.071 0.000 0.658 152 V HN 0.340 nan 8.190 nan 0.000 0.452 153 D N 0.466 120.839 120.400 -0.045 0.000 2.103 153 D HA -0.194 4.450 4.640 0.007 0.000 0.190 153 D C 1.975 178.262 176.300 -0.021 0.000 0.997 153 D CA 1.772 55.754 54.000 -0.030 0.000 0.833 153 D CB -0.233 40.548 40.800 -0.030 0.000 0.961 153 D HN 0.402 nan 8.370 nan 0.000 0.447 154 I N 0.077 120.636 120.570 -0.019 0.000 2.264 154 I HA -0.241 3.933 4.170 0.007 0.000 0.248 154 I C 1.974 178.087 176.117 -0.007 0.000 1.111 154 I CA 1.305 62.600 61.300 -0.009 0.000 1.382 154 I CB -0.282 37.717 38.000 -0.003 0.000 1.060 154 I HN 0.105 nan 8.210 nan 0.000 0.418 155 D N 1.168 121.562 120.400 -0.010 0.000 2.097 155 D HA -0.167 4.478 4.640 0.007 0.000 0.195 155 D C 2.134 178.430 176.300 -0.006 0.000 0.989 155 D CA 1.413 55.410 54.000 -0.006 0.000 0.827 155 D CB -0.004 40.791 40.800 -0.008 0.000 0.966 155 D HN 0.275 nan 8.370 nan 0.000 0.456 156 I N 0.157 120.721 120.570 -0.010 0.000 2.252 156 I HA -0.201 3.973 4.170 0.007 0.000 0.245 156 I C 2.288 178.402 176.117 -0.007 0.000 1.102 156 I CA 0.888 62.183 61.300 -0.009 0.000 1.385 156 I CB -0.149 37.843 38.000 -0.012 0.000 1.064 156 I HN 0.007 nan 8.210 nan 0.000 0.414 157 K N 0.794 121.190 120.400 -0.007 0.000 2.057 157 K HA -0.074 4.250 4.320 0.007 0.000 0.206 157 K C 2.132 178.730 176.600 -0.003 0.000 1.050 157 K CA 1.299 57.583 56.287 -0.005 0.000 0.935 157 K CB -0.179 32.318 32.500 -0.005 0.000 0.715 157 K HN 0.310 nan 8.250 nan 0.000 0.439 158 I N 1.000 121.569 120.570 -0.002 0.000 2.226 158 I HA -0.266 3.908 4.170 0.007 0.000 0.245 158 I C 2.748 178.865 176.117 0.000 0.000 1.100 158 I CA 1.124 62.424 61.300 0.000 0.000 1.374 158 I CB -0.216 37.785 38.000 0.002 0.000 1.057 158 I HN 0.168 nan 8.210 nan 0.000 0.413 159 R N 0.868 121.367 120.500 -0.001 0.000 2.148 159 R HA -0.135 4.210 4.340 0.007 0.000 0.227 159 R C 2.257 178.557 176.300 -0.001 0.000 1.103 159 R CA 1.566 57.666 56.100 -0.001 0.000 0.983 159 R CB -0.049 30.250 30.300 -0.001 0.000 0.874 159 R HN 0.427 nan 8.270 nan 0.000 0.451 160 S N -1.437 114.262 115.700 -0.002 0.000 2.603 160 S HA -0.038 4.436 4.470 0.007 0.000 0.220 160 S C 1.683 176.283 174.600 -0.001 0.000 0.967 160 S CA 0.284 58.483 58.200 -0.002 0.000 0.920 160 S CB -0.164 63.035 63.200 -0.003 0.000 0.773 160 S HN 0.383 nan 8.310 nan 0.000 0.529 161 C N 1.143 120.442 119.300 -0.001 0.000 2.514 161 C HA 0.316 4.781 4.460 0.007 0.000 0.271 161 C C 2.634 177.624 174.990 -0.000 0.000 1.399 161 C CA -0.016 59.001 59.018 -0.000 0.000 1.765 161 C CB -1.406 26.334 27.740 0.000 0.000 1.893 161 C HN 0.693 nan 8.230 nan 0.000 0.531 162 R N 1.334 121.834 120.500 0.000 0.000 2.170 162 R HA -0.132 4.212 4.340 0.007 0.000 0.242 162 R C 1.839 178.139 176.300 -0.000 0.000 1.145 162 R CA 1.715 57.816 56.100 0.000 0.000 0.984 162 R CB -0.351 29.949 30.300 0.000 0.000 0.869 162 R HN 0.574 nan 8.270 nan 0.000 0.455 163 G N -2.254 106.546 108.800 -0.000 0.000 3.189 163 G HA2 0.061 4.026 3.960 0.007 0.000 0.225 163 G HA3 0.061 4.026 3.960 0.007 0.000 0.225 163 G C 0.443 175.342 174.900 -0.000 0.000 1.159 163 G CA 0.079 45.178 45.100 -0.000 0.000 0.763 163 G HN 0.299 nan 8.290 nan 0.000 0.549 164 S N -1.200 114.499 115.700 -0.000 0.000 3.019 164 S HA 0.133 4.607 4.470 0.007 0.000 0.258 164 S C 0.731 175.331 174.600 0.000 0.000 1.082 164 S CA -0.096 58.104 58.200 -0.000 0.000 0.836 164 S CB 0.464 63.664 63.200 -0.000 0.000 0.834 164 S HN 0.308 nan 8.310 nan 0.000 0.457 165 C N 3.064 122.364 119.300 0.000 0.000 2.335 165 C HA 0.556 5.020 4.460 0.007 0.000 0.363 165 C C 2.400 177.390 174.990 0.001 0.000 1.198 165 C CA -0.212 58.806 59.018 0.000 0.000 2.279 165 C CB 1.060 28.800 27.740 0.001 0.000 2.334 165 C HN 0.664 nan 8.230 nan 0.000 0.559 166 S N 1.026 116.727 115.700 0.001 0.000 2.389 166 S HA -0.207 4.267 4.470 0.007 0.000 0.231 166 S C 0.538 175.138 174.600 0.001 0.000 1.052 166 S CA 1.536 59.736 58.200 0.001 0.000 1.053 166 S CB -0.385 62.816 63.200 0.001 0.000 0.886 166 S HN 0.931 nan 8.310 nan 0.000 0.456 167 R N -0.340 120.161 120.500 0.001 0.000 2.733 167 R HA 0.748 5.092 4.340 0.007 0.000 0.272 167 R C -1.950 174.351 176.300 0.002 0.000 1.029 167 R CA -0.705 55.396 56.100 0.001 0.000 0.888 167 R CB 0.972 31.273 30.300 0.002 0.000 1.251 167 R HN 0.188 nan 8.270 nan 0.000 0.464 168 A N 1.717 124.538 122.820 0.002 0.000 2.342 168 A HA 0.447 4.772 4.320 0.007 0.000 0.323 168 A C -0.540 177.046 177.584 0.003 0.000 1.125 168 A CA -0.943 51.095 52.037 0.002 0.000 0.785 168 A CB 1.388 20.389 19.000 0.002 0.000 1.221 168 A HN 0.729 nan 8.150 nan 0.000 0.463 169 L N 2.754 123.979 121.223 0.004 0.000 2.654 169 L HA 0.207 4.552 4.340 0.007 0.000 0.271 169 L C 0.873 177.746 176.870 0.005 0.000 1.169 169 L CA -0.216 54.627 54.840 0.005 0.000 0.947 169 L CB 0.247 42.310 42.059 0.006 0.000 1.232 169 L HN 0.853 nan 8.230 nan 0.000 0.486 170 A N 7.892 130.715 122.820 0.005 0.000 2.491 170 A HA 0.391 4.715 4.320 0.007 0.000 0.261 170 A C 0.211 177.799 177.584 0.007 0.000 1.101 170 A CA -0.134 51.906 52.037 0.005 0.000 0.772 170 A CB 0.066 19.068 19.000 0.005 0.000 1.043 170 A HN 0.910 nan 8.150 nan 0.000 0.501 171 R N 1.673 122.178 120.500 0.008 0.000 2.781 171 R HA 0.736 5.080 4.340 0.007 0.000 0.268 171 R C -1.525 174.782 176.300 0.012 0.000 1.047 171 R CA -0.754 55.353 56.100 0.011 0.000 0.925 171 R CB 1.301 31.608 30.300 0.013 0.000 1.246 171 R HN 0.715 nan 8.270 nan 0.000 0.456 172 E N 0.511 120.721 120.200 0.016 0.000 2.311 172 E HA 0.341 4.696 4.350 0.007 0.000 0.281 172 E C -0.687 175.930 176.600 0.028 0.000 0.905 172 E CA -1.158 55.253 56.400 0.018 0.000 0.778 172 E CB 2.145 31.855 29.700 0.016 0.000 1.240 172 E HN 0.525 nan 8.360 nan 0.000 0.410 173 V N 0.127 120.059 119.914 0.030 0.000 2.686 173 V HA 0.341 4.465 4.120 0.007 0.000 0.295 173 V C -0.112 176.019 176.094 0.061 0.000 1.055 173 V CA -0.295 62.035 62.300 0.049 0.000 1.050 173 V CB 1.221 33.065 31.823 0.035 0.000 0.984 173 V HN 0.852 nan 8.190 nan 0.000 0.482 174 D N 3.344 123.803 120.400 0.098 0.000 2.514 174 D HA 0.315 4.959 4.640 0.007 0.000 0.267 174 D C 0.928 177.334 176.300 0.176 0.000 1.165 174 D CA -0.426 53.633 54.000 0.097 0.000 0.958 174 D CB 0.505 41.342 40.800 0.063 0.000 0.992 174 D HN 0.415 nan 8.370 nan 0.000 0.506 175 L N 1.637 122.950 121.223 0.149 0.000 2.191 175 L HA -0.094 4.250 4.340 0.007 0.000 0.212 175 L C 2.116 179.094 176.870 0.180 0.000 1.103 175 L CA 1.044 55.994 54.840 0.182 0.000 0.769 175 L CB -0.793 41.308 42.059 0.070 0.000 0.908 175 L HN 0.331 nan 8.230 nan 0.000 0.438 176 K N 1.078 121.540 120.400 0.104 0.000 2.000 176 K HA -0.265 4.060 4.320 0.007 0.000 0.218 176 K C 1.844 178.477 176.600 0.056 0.000 1.053 176 K CA 2.076 58.402 56.287 0.066 0.000 0.946 176 K CB -0.579 31.944 32.500 0.037 0.000 0.723 176 K HN 0.196 nan 8.250 nan 0.000 0.446 177 D N -1.457 118.955 120.400 0.020 0.000 2.172 177 D HA -0.214 4.430 4.640 0.007 0.000 0.196 177 D C 1.654 177.903 176.300 -0.086 0.000 0.999 177 D CA 1.422 55.385 54.000 -0.061 0.000 0.856 177 D CB -0.115 40.602 40.800 -0.137 0.000 0.934 177 D HN 0.350 nan 8.370 nan 0.000 0.453 178 Y N 0.823 121.123 120.300 0.000 0.000 2.220 178 Y HA -0.003 4.547 4.550 0.000 0.000 0.291 178 Y C 2.378 178.279 175.900 0.000 0.000 1.129 178 Y CA 1.271 59.372 58.100 0.000 0.000 1.161 178 Y CB -0.154 38.306 38.460 0.000 0.000 0.997 178 Y HN 0.095 nan 8.280 nan 0.000 0.522 179 E N -0.265 120.030 120.200 0.158 0.000 2.150 179 E HA -0.184 4.171 4.350 0.007 0.000 0.193 179 E C 1.399 178.031 176.600 0.052 0.000 0.985 179 E CA 1.222 57.675 56.400 0.089 0.000 0.814 179 E CB -0.089 29.651 29.700 0.065 0.000 0.752 179 E HN 0.518 nan 8.360 nan 0.000 0.466 180 D N 1.063 121.483 120.400 0.034 0.000 2.103 180 D HA -0.120 4.525 4.640 0.007 0.000 0.199 180 D C 1.905 178.211 176.300 0.010 0.000 0.978 180 D CA 0.894 54.903 54.000 0.014 0.000 0.829 180 D CB -0.211 40.588 40.800 -0.001 0.000 0.981 180 D HN 0.215 nan 8.370 nan 0.000 0.464 181 Q N 0.302 120.104 119.800 0.003 0.000 2.364 181 Q HA -0.135 4.210 4.340 0.007 0.000 0.209 181 Q C 1.998 178.011 176.000 0.022 0.000 0.977 181 Q CA 0.809 56.612 55.803 0.000 0.000 0.885 181 Q CB -0.023 28.701 28.738 -0.022 0.000 0.941 181 Q HN 0.466 nan 8.270 nan 0.000 0.464 182 Q N 0.540 120.363 119.800 0.038 0.000 2.089 182 Q HA -0.064 4.280 4.340 0.007 0.000 0.195 182 Q C 1.822 177.837 176.000 0.025 0.000 0.963 182 Q CA 0.813 56.640 55.803 0.039 0.000 0.834 182 Q CB 0.153 28.921 28.738 0.050 0.000 0.906 182 Q HN 0.251 nan 8.270 nan 0.000 0.452 183 K N 0.797 121.210 120.400 0.022 0.000 2.148 183 K HA -0.164 4.160 4.320 0.007 0.000 0.204 183 K C 2.061 178.668 176.600 0.011 0.000 1.050 183 K CA 0.938 57.234 56.287 0.015 0.000 0.942 183 K CB -0.051 32.457 32.500 0.014 0.000 0.724 183 K HN 0.176 nan 8.250 nan 0.000 0.446 184 Q N 1.001 120.807 119.800 0.010 0.000 2.297 184 Q HA -0.066 4.278 4.340 0.007 0.000 0.204 184 Q C 1.979 177.983 176.000 0.007 0.000 0.962 184 Q CA 0.704 56.510 55.803 0.006 0.000 0.879 184 Q CB 0.176 28.914 28.738 0.001 0.000 0.947 184 Q HN 0.380 nan 8.270 nan 0.000 0.462 185 L N 0.334 121.563 121.223 0.010 0.000 2.162 185 L HA -0.090 4.255 4.340 0.007 0.000 0.205 185 L C 1.843 178.720 176.870 0.011 0.000 1.086 185 L CA 0.809 55.655 54.840 0.011 0.000 0.778 185 L CB -0.021 42.047 42.059 0.015 0.000 0.928 185 L HN 0.160 nan 8.230 nan 0.000 0.446 186 E N 0.050 120.257 120.200 0.011 0.000 2.204 186 E HA -0.216 4.139 4.350 0.007 0.000 0.194 186 E C 1.533 178.137 176.600 0.008 0.000 0.989 186 E CA 0.825 57.231 56.400 0.010 0.000 0.824 186 E CB -0.108 29.598 29.700 0.010 0.000 0.756 186 E HN 0.624 nan 8.360 nan 0.000 0.477 187 Q N 0.326 120.130 119.800 0.007 0.000 2.291 187 Q HA 0.073 4.417 4.340 0.007 0.000 0.211 187 Q C 0.873 176.876 176.000 0.005 0.000 0.925 187 Q CA -0.028 55.779 55.803 0.006 0.000 0.949 187 Q CB 0.561 29.302 28.738 0.005 0.000 1.015 187 Q HN 0.033 nan 8.270 nan 0.000 0.477 188 V N -1.733 118.185 119.914 0.006 0.000 3.221 188 V HA -0.002 4.122 4.120 0.007 0.000 0.254 188 V C 1.351 177.450 176.094 0.008 0.000 1.586 188 V CA -0.007 62.297 62.300 0.006 0.000 1.074 188 V CB 0.337 32.164 31.823 0.006 0.000 0.912 188 V HN 0.285 nan 8.190 nan 0.000 0.426 189 I N 1.154 121.729 120.570 0.008 0.000 2.830 189 I HA 0.092 4.266 4.170 0.007 0.000 0.263 189 I C 1.229 177.351 176.117 0.008 0.000 1.230 189 I CA 1.145 62.451 61.300 0.009 0.000 1.480 189 I CB -0.009 37.996 38.000 0.009 0.000 1.095 189 I HN 0.389 nan 8.210 nan 0.000 0.455 190 A N 0.000 122.824 122.820 0.007 0.000 2.254 190 A HA 0.000 4.324 4.320 0.007 0.000 0.244 190 A CA 0.000 52.041 52.037 0.006 0.000 0.836 190 A CB 0.000 19.003 19.000 0.006 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486