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 3f23_1_B DATA FIRST_RESID 137 DATA SEQUENCE QDQEQRILKF LEELGEGKAT TAHDLSGKLG TPKKEINRVL YSLAKKGKLQ DATA SEQUENCE KEAGTPPLWK IA 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 137 Q HA 0.000 nan 4.340 nan 0.000 0.214 137 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 137 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 137 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 138 D N 1.289 121.684 120.400 -0.009 0.000 2.172 138 D HA -0.243 4.386 4.640 -0.018 0.000 0.196 138 D C 1.705 177.997 176.300 -0.012 0.000 0.999 138 D CA 1.606 55.601 54.000 -0.008 0.000 0.856 138 D CB -0.082 40.713 40.800 -0.009 0.000 0.934 138 D HN 0.108 nan 8.370 nan 0.000 0.453 139 Q N 0.257 120.044 119.800 -0.020 0.000 2.123 139 Q HA -0.062 4.267 4.340 -0.018 0.000 0.199 139 Q C 2.139 178.121 176.000 -0.030 0.000 0.966 139 Q CA 1.012 56.796 55.803 -0.031 0.000 0.845 139 Q CB -0.194 28.519 28.738 -0.043 0.000 0.907 139 Q HN 0.629 nan 8.270 nan 0.000 0.439 140 E N 0.520 120.706 120.200 -0.024 0.000 2.077 140 E HA -0.211 4.129 4.350 -0.018 0.000 0.193 140 E C 1.985 178.582 176.600 -0.005 0.000 0.989 140 E CA 0.962 57.350 56.400 -0.020 0.000 0.800 140 E CB 0.093 29.785 29.700 -0.012 0.000 0.746 140 E HN 0.249 nan 8.360 nan 0.000 0.452 141 Q N 0.396 120.197 119.800 0.001 0.000 2.123 141 Q HA -0.038 4.291 4.340 -0.018 0.000 0.199 141 Q C 2.007 178.020 176.000 0.022 0.000 0.966 141 Q CA 1.043 56.853 55.803 0.011 0.000 0.845 141 Q CB -0.017 28.727 28.738 0.009 0.000 0.907 141 Q HN 0.161 nan 8.270 nan 0.000 0.439 142 R N -0.097 120.412 120.500 0.016 0.000 2.070 142 R HA -0.059 4.271 4.340 -0.018 0.000 0.233 142 R C 2.272 178.606 176.300 0.056 0.000 1.137 142 R CA 1.430 57.548 56.100 0.031 0.000 0.945 142 R CB -0.547 29.757 30.300 0.006 0.000 0.845 142 R HN 0.254 nan 8.270 nan 0.000 0.430 143 I N 0.825 121.405 120.570 0.016 0.000 2.163 143 I HA -0.305 3.855 4.170 -0.018 0.000 0.243 143 I C 2.099 178.267 176.117 0.085 0.000 1.085 143 I CA 1.146 62.456 61.300 0.016 0.000 1.347 143 I CB -0.241 37.726 38.000 -0.055 0.000 1.044 143 I HN 0.104 nan 8.210 nan 0.000 0.408 144 L N 0.705 121.962 121.223 0.056 0.000 2.131 144 L HA -0.201 4.129 4.340 -0.018 0.000 0.210 144 L C 2.396 179.312 176.870 0.076 0.000 1.092 144 L CA 1.696 56.573 54.840 0.063 0.000 0.759 144 L CB -0.937 41.145 42.059 0.038 0.000 0.903 144 L HN 0.189 nan 8.230 nan 0.000 0.435 145 K N -1.318 119.129 120.400 0.080 0.000 2.097 145 K HA -0.217 4.092 4.320 -0.018 0.000 0.205 145 K C 2.234 178.888 176.600 0.090 0.000 1.050 145 K CA 1.256 57.584 56.287 0.069 0.000 0.938 145 K CB -0.205 32.333 32.500 0.063 0.000 0.718 145 K HN 0.183 nan 8.250 nan 0.000 0.442 146 F N 1.230 121.178 119.950 -0.003 0.000 2.206 146 F HA 0.012 4.531 4.527 -0.013 0.000 0.298 146 F C 1.446 177.251 175.800 0.008 0.000 1.090 146 F CA 0.944 58.944 58.000 0.001 0.000 1.323 146 F CB 0.081 39.078 39.000 -0.005 0.000 1.028 146 F HN -0.067 nan 8.300 nan 0.000 0.492 147 L N -0.097 121.274 121.223 0.246 0.000 2.551 147 L HA -0.076 4.253 4.340 -0.018 0.000 0.228 147 L C 1.908 178.801 176.870 0.039 0.000 1.153 147 L CA 0.725 55.661 54.840 0.160 0.000 0.851 147 L CB -0.368 41.790 42.059 0.165 0.000 0.959 147 L HN 0.160 nan 8.230 nan 0.000 0.451 148 E N 0.510 120.713 120.200 0.004 0.000 2.110 148 E HA -0.096 4.243 4.350 -0.018 0.000 0.193 148 E C 1.749 178.306 176.600 -0.072 0.000 0.950 148 E CA 0.631 57.019 56.400 -0.019 0.000 0.840 148 E CB 0.185 29.883 29.700 -0.003 0.000 0.809 148 E HN 0.313 nan 8.360 nan 0.000 0.465 149 E N 0.056 120.183 120.200 -0.121 0.000 2.510 149 E HA -0.133 4.207 4.350 -0.018 0.000 0.202 149 E C 1.486 177.943 176.600 -0.239 0.000 1.072 149 E CA 0.278 56.575 56.400 -0.171 0.000 0.883 149 E CB 0.121 29.698 29.700 -0.205 0.000 0.818 149 E HN 0.175 nan 8.360 nan 0.000 0.548 150 L N -0.614 120.461 121.223 -0.246 0.000 2.269 150 L HA 0.268 4.597 4.340 -0.018 0.000 0.200 150 L C 0.631 177.443 176.870 -0.097 0.000 1.069 150 L CA 1.464 56.172 54.840 -0.221 0.000 0.804 150 L CB 0.797 42.728 42.059 -0.213 0.000 0.987 150 L HN 0.031 nan 8.230 nan 0.000 0.468 151 G N -0.170 108.596 108.800 -0.057 0.000 2.873 151 G HA2 -0.050 3.899 3.960 -0.018 0.000 0.507 151 G HA3 -0.050 3.899 3.960 -0.018 0.000 0.507 151 G C -0.017 174.881 174.900 -0.003 0.000 1.440 151 G CA -0.151 44.933 45.100 -0.027 0.000 1.016 151 G HN 0.159 nan 8.290 nan 0.000 0.615 152 E N 0.869 121.069 120.200 0.001 0.000 2.396 152 E HA -0.071 4.268 4.350 -0.018 0.000 0.200 152 E C 2.133 178.741 176.600 0.012 0.000 1.023 152 E CA 1.045 57.452 56.400 0.012 0.000 0.857 152 E CB 0.302 30.007 29.700 0.009 0.000 0.775 152 E HN 0.651 nan 8.360 nan 0.000 0.525 153 G N 1.149 109.953 108.800 0.006 0.000 2.656 153 G HA2 -0.056 3.893 3.960 -0.018 0.000 0.211 153 G HA3 -0.056 3.893 3.960 -0.018 0.000 0.211 153 G C 0.524 175.430 174.900 0.009 0.000 1.137 153 G CA -0.290 44.813 45.100 0.005 0.000 0.802 153 G HN 0.007 nan 8.290 nan 0.000 0.527 154 K N 1.279 121.687 120.400 0.014 0.000 2.276 154 K HA 0.618 4.927 4.320 -0.018 0.000 0.285 154 K C 0.547 177.177 176.600 0.049 0.000 1.062 154 K CA -0.280 56.022 56.287 0.025 0.000 0.918 154 K CB 1.918 34.429 32.500 0.020 0.000 1.055 154 K HN 0.197 nan 8.250 nan 0.000 0.477 155 A N 2.343 125.194 122.820 0.051 0.000 2.918 155 A HA 0.631 4.941 4.320 -0.018 0.000 0.217 155 A C 0.291 177.949 177.584 0.124 0.000 1.936 155 A CA 0.187 52.271 52.037 0.078 0.000 0.878 155 A CB 0.606 19.627 19.000 0.035 0.000 1.828 155 A HN 0.644 nan 8.150 nan 0.000 0.716 156 T N -2.809 111.833 114.554 0.147 0.000 2.970 156 T HA 0.411 4.750 4.350 -0.018 0.000 0.338 156 T C -0.627 174.212 174.700 0.231 0.000 1.849 156 T CA 0.086 62.291 62.100 0.176 0.000 1.039 156 T CB -0.398 68.599 68.868 0.215 0.000 1.860 156 T HN 1.739 nan 8.240 nan 0.000 0.525 157 T N 1.091 115.763 114.554 0.197 0.000 2.927 157 T HA 0.742 5.081 4.350 -0.018 0.000 0.281 157 T C 1.831 176.634 174.700 0.172 0.000 0.998 157 T CA 0.051 62.291 62.100 0.234 0.000 1.019 157 T CB 1.258 70.234 68.868 0.180 0.000 1.061 157 T HN 1.164 nan 8.240 nan 0.000 0.518 158 A N 0.329 123.245 122.820 0.161 0.000 1.933 158 A HA -0.140 4.170 4.320 -0.018 0.000 0.218 158 A C 2.266 179.858 177.584 0.013 0.000 1.175 158 A CA 1.683 53.724 52.037 0.007 0.000 0.628 158 A CB -1.427 17.574 19.000 0.003 0.000 0.814 158 A HN 1.078 nan 8.150 nan 0.000 0.444 159 H N -0.209 118.866 119.070 0.008 0.000 2.319 159 H HA -0.178 4.375 4.556 -0.006 0.000 0.299 159 H C 1.828 177.137 175.328 -0.030 0.000 1.092 159 H CA 2.113 58.157 56.048 -0.006 0.000 1.302 159 H CB -0.179 29.594 29.762 0.018 0.000 1.373 159 H HN 0.483 nan 8.280 nan 0.000 0.497 160 D N 0.174 120.648 120.400 0.123 0.000 2.178 160 D HA -0.121 4.508 4.640 -0.018 0.000 0.202 160 D C 2.449 178.668 176.300 -0.135 0.000 0.974 160 D CA 0.182 54.209 54.000 0.045 0.000 0.841 160 D CB -0.108 40.751 40.800 0.098 0.000 0.953 160 D HN 0.241 nan 8.370 nan 0.000 0.478 161 L N 0.343 121.460 121.223 -0.178 0.000 2.023 161 L HA -0.090 4.239 4.340 -0.018 0.000 0.205 161 L C 2.511 179.192 176.870 -0.314 0.000 1.073 161 L CA 1.344 55.974 54.840 -0.349 0.000 0.745 161 L CB -1.483 40.418 42.059 -0.263 0.000 0.900 161 L HN 0.092 nan 8.230 nan 0.000 0.435 162 S N -0.411 115.148 115.700 -0.236 0.000 2.383 162 S HA -0.121 4.338 4.470 -0.018 0.000 0.229 162 S C 1.605 176.069 174.600 -0.226 0.000 1.030 162 S CA 1.295 59.364 58.200 -0.218 0.000 1.002 162 S CB -0.324 62.755 63.200 -0.202 0.000 0.829 162 S HN 0.524 nan 8.310 nan 0.000 0.467 163 G N -0.374 108.268 108.800 -0.262 0.000 3.448 163 G HA2 0.295 4.244 3.960 -0.018 0.000 0.261 163 G HA3 0.295 4.244 3.960 -0.018 0.000 0.261 163 G C 0.850 175.663 174.900 -0.145 0.000 1.173 163 G CA -0.217 44.758 45.100 -0.208 0.000 0.835 163 G HN 0.424 nan 8.290 nan 0.000 0.534 164 K N -0.488 119.800 120.400 -0.187 0.000 2.521 164 K HA 0.406 4.716 4.320 -0.018 0.000 0.213 164 K C 1.349 177.854 176.600 -0.159 0.000 1.223 164 K CA 0.080 56.269 56.287 -0.163 0.000 1.013 164 K CB 0.326 32.659 32.500 -0.278 0.000 1.017 164 K HN 0.207 nan 8.250 nan 0.000 0.591 165 L N -0.556 120.559 121.223 -0.180 0.000 2.966 165 L HA 0.363 4.692 4.340 -0.018 0.000 0.262 165 L C 0.356 177.172 176.870 -0.090 0.000 1.165 165 L CA 0.081 54.843 54.840 -0.130 0.000 0.978 165 L CB 1.022 42.981 42.059 -0.167 0.000 1.337 165 L HN 0.275 nan 8.230 nan 0.000 0.563 166 G N 1.827 110.572 108.800 -0.091 0.000 2.372 166 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.297 166 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.297 166 G C -0.061 174.796 174.900 -0.072 0.000 1.005 166 G CA 0.698 45.755 45.100 -0.071 0.000 1.173 166 G HN 0.281 nan 8.290 nan 0.000 0.511 167 T N 0.625 115.124 114.554 -0.092 0.000 2.923 167 T HA 0.558 4.897 4.350 -0.018 0.000 0.311 167 T C -2.809 171.837 174.700 -0.091 0.000 1.183 167 T CA -0.915 61.134 62.100 -0.084 0.000 1.020 167 T CB 2.839 71.653 68.868 -0.090 0.000 1.165 167 T HN 0.034 nan 8.240 nan 0.000 0.482 168 P HA 0.178 nan 4.420 nan 0.000 0.265 168 P C 0.601 177.856 177.300 -0.075 0.000 1.193 168 P CA -0.165 62.895 63.100 -0.066 0.000 0.765 168 P CB 0.659 32.330 31.700 -0.049 0.000 0.823 169 K N 3.615 123.972 120.400 -0.071 0.000 2.209 169 K HA -0.206 4.103 4.320 -0.018 0.000 0.204 169 K C 1.755 178.329 176.600 -0.043 0.000 1.048 169 K CA 1.358 57.608 56.287 -0.062 0.000 0.940 169 K CB -0.022 32.459 32.500 -0.031 0.000 0.729 169 K HN 0.274 nan 8.250 nan 0.000 0.451 170 K N 0.551 120.929 120.400 -0.037 0.000 2.057 170 K HA -0.173 4.137 4.320 -0.018 0.000 0.207 170 K C 1.592 178.166 176.600 -0.043 0.000 1.049 170 K CA 1.433 57.700 56.287 -0.033 0.000 0.931 170 K CB 0.099 32.581 32.500 -0.030 0.000 0.714 170 K HN 0.103 nan 8.250 nan 0.000 0.440 171 E N 1.113 121.281 120.200 -0.052 0.000 2.017 171 E HA -0.194 4.145 4.350 -0.018 0.000 0.193 171 E C 2.151 178.704 176.600 -0.078 0.000 0.997 171 E CA 0.960 57.325 56.400 -0.058 0.000 0.804 171 E CB -0.318 29.346 29.700 -0.060 0.000 0.757 171 E HN 0.313 nan 8.360 nan 0.000 0.448 172 I N 2.273 122.783 120.570 -0.100 0.000 2.145 172 I HA -0.310 3.850 4.170 -0.018 0.000 0.244 172 I C 1.982 177.994 176.117 -0.175 0.000 1.075 172 I CA 1.344 62.556 61.300 -0.147 0.000 1.332 172 I CB -1.329 36.574 38.000 -0.161 0.000 1.033 172 I HN 0.141 nan 8.210 nan 0.000 0.410 173 N N 0.549 119.187 118.700 -0.103 0.000 2.166 173 N HA -0.199 4.530 4.740 -0.018 0.000 0.186 173 N C 1.969 177.507 175.510 0.048 0.000 1.019 173 N CA 1.092 54.134 53.050 -0.013 0.000 0.856 173 N CB -0.264 38.277 38.487 0.089 0.000 0.993 173 N HN 0.432 nan 8.380 nan 0.000 0.426 174 R N 1.125 121.616 120.500 -0.016 0.000 2.070 174 R HA -0.076 4.253 4.340 -0.018 0.000 0.232 174 R C 2.006 178.297 176.300 -0.016 0.000 1.138 174 R CA 1.492 57.587 56.100 -0.008 0.000 0.936 174 R CB -0.456 29.828 30.300 -0.028 0.000 0.839 174 R HN -0.088 nan 8.270 nan 0.000 0.429 175 V N 1.641 121.515 119.914 -0.067 0.000 2.255 175 V HA -0.281 3.829 4.120 -0.018 0.000 0.247 175 V C 2.551 178.556 176.094 -0.148 0.000 1.051 175 V CA 2.075 64.323 62.300 -0.087 0.000 1.018 175 V CB -0.641 31.122 31.823 -0.101 0.000 0.641 175 V HN 0.350 nan 8.190 nan 0.000 0.445 176 L N -1.392 119.647 121.223 -0.307 0.000 1.990 176 L HA -0.269 4.060 4.340 -0.018 0.000 0.213 176 L C 2.570 179.086 176.870 -0.590 0.000 1.072 176 L CA 2.204 56.639 54.840 -0.675 0.000 0.755 176 L CB -0.736 40.523 42.059 -1.332 0.000 0.889 176 L HN 0.303 nan 8.230 nan 0.000 0.432 177 Y N -1.045 119.031 120.300 -0.373 0.000 2.333 177 Y HA -0.231 4.306 4.550 -0.020 0.000 0.290 177 Y C 2.972 178.899 175.900 0.044 0.000 1.144 177 Y CA 1.539 59.633 58.100 -0.009 0.000 1.228 177 Y CB -0.257 38.233 38.460 0.050 0.000 0.985 177 Y HN 0.150 nan 8.280 nan 0.000 0.542 178 S N -0.268 115.498 115.700 0.109 0.000 2.362 178 S HA -0.105 4.355 4.470 -0.018 0.000 0.221 178 S C 1.969 176.604 174.600 0.059 0.000 1.032 178 S CA 0.838 59.083 58.200 0.076 0.000 0.973 178 S CB -0.438 62.783 63.200 0.034 0.000 0.849 178 S HN 0.421 nan 8.310 nan 0.000 0.465 179 L N 1.073 122.311 121.223 0.025 0.000 2.191 179 L HA -0.054 4.275 4.340 -0.018 0.000 0.212 179 L C 2.755 179.673 176.870 0.080 0.000 1.103 179 L CA 1.134 55.994 54.840 0.033 0.000 0.769 179 L CB -0.533 41.527 42.059 0.002 0.000 0.908 179 L HN 0.405 nan 8.230 nan 0.000 0.438 180 A N -0.182 122.718 122.820 0.134 0.000 1.930 180 A HA -0.169 4.141 4.320 -0.018 0.000 0.215 180 A C 2.379 180.040 177.584 0.127 0.000 1.176 180 A CA 1.207 53.355 52.037 0.185 0.000 0.632 180 A CB -0.263 18.957 19.000 0.367 0.000 0.819 180 A HN 0.256 nan 8.150 nan 0.000 0.445 181 K N 0.326 120.804 120.400 0.131 0.000 2.097 181 K HA -0.150 4.159 4.320 -0.018 0.000 0.206 181 K C 1.684 178.326 176.600 0.070 0.000 1.049 181 K CA 1.671 58.019 56.287 0.102 0.000 0.933 181 K CB -0.134 32.429 32.500 0.106 0.000 0.717 181 K HN 0.443 nan 8.250 nan 0.000 0.442 182 K N -1.229 119.209 120.400 0.063 0.000 2.365 182 K HA 0.004 4.314 4.320 -0.018 0.000 0.199 182 K C 1.147 177.773 176.600 0.042 0.000 1.045 182 K CA 0.754 57.068 56.287 0.046 0.000 0.962 182 K CB 0.218 32.742 32.500 0.039 0.000 0.759 182 K HN 0.476 nan 8.250 nan 0.000 0.469 183 G N 1.426 110.257 108.800 0.051 0.000 2.194 183 G HA2 -0.301 3.649 3.960 -0.018 0.000 0.236 183 G HA3 -0.301 3.649 3.960 -0.018 0.000 0.236 183 G C 0.800 175.727 174.900 0.045 0.000 0.987 183 G CA 0.377 45.503 45.100 0.043 0.000 0.635 183 G HN 0.251 nan 8.290 nan 0.000 0.520 184 K N -0.507 119.922 120.400 0.048 0.000 2.211 184 K HA 0.242 4.551 4.320 -0.018 0.000 0.203 184 K C 1.069 177.705 176.600 0.061 0.000 1.050 184 K CA 0.688 57.002 56.287 0.045 0.000 0.945 184 K CB 0.138 32.661 32.500 0.038 0.000 0.732 184 K HN 0.415 nan 8.250 nan 0.000 0.451 185 L N 0.497 121.773 121.223 0.088 0.000 2.333 185 L HA 0.295 4.624 4.340 -0.018 0.000 0.263 185 L C -0.693 176.254 176.870 0.128 0.000 1.014 185 L CA -0.883 54.035 54.840 0.131 0.000 0.820 185 L CB 2.259 44.434 42.059 0.194 0.000 1.352 185 L HN -0.032 nan 8.230 nan 0.000 0.421 186 Q N 2.166 122.029 119.800 0.106 0.000 2.316 186 Q HA 0.364 4.694 4.340 -0.018 0.000 0.264 186 Q C -1.103 174.818 176.000 -0.132 0.000 0.987 186 Q CA -0.634 55.170 55.803 0.003 0.000 0.852 186 Q CB 3.020 31.746 28.738 -0.020 0.000 1.287 186 Q HN 0.287 nan 8.270 nan 0.000 0.448 187 K N 2.474 122.676 120.400 -0.330 0.000 2.274 187 K HA 0.285 4.594 4.320 -0.018 0.000 0.262 187 K C -1.103 175.185 176.600 -0.520 0.000 0.961 187 K CA -0.497 55.300 56.287 -0.816 0.000 0.833 187 K CB 0.991 32.791 32.500 -1.166 0.000 1.102 187 K HN 0.453 nan 8.250 nan 0.000 0.436 188 E N 2.577 122.463 120.200 -0.522 0.000 2.035 188 E HA 0.256 4.595 4.350 -0.018 0.000 0.271 188 E C -0.676 175.748 176.600 -0.293 0.000 0.953 188 E CA -0.389 55.828 56.400 -0.304 0.000 0.777 188 E CB 1.534 31.104 29.700 -0.216 0.000 1.104 188 E HN 0.661 nan 8.360 nan 0.000 0.408 189 A N 3.040 125.728 122.820 -0.220 0.000 2.584 189 A HA 0.445 4.754 4.320 -0.018 0.000 0.239 189 A C 0.803 178.325 177.584 -0.103 0.000 1.043 189 A CA 1.116 53.066 52.037 -0.145 0.000 0.756 189 A CB -0.073 18.877 19.000 -0.083 0.000 0.963 189 A HN 0.672 nan 8.150 nan 0.000 0.511 190 G N -0.378 108.379 108.800 -0.072 0.000 2.428 190 G HA2 0.564 4.513 3.960 -0.018 0.000 0.305 190 G HA3 0.564 4.513 3.960 -0.018 0.000 0.305 190 G C -0.642 174.256 174.900 -0.004 0.000 1.260 190 G CA 0.384 45.460 45.100 -0.040 0.000 0.853 190 G HN 1.388 nan 8.290 nan 0.000 0.480 191 T N 1.579 116.136 114.554 0.004 0.000 3.262 191 T HA 0.614 4.954 4.350 -0.018 0.000 0.336 191 T C -2.447 172.265 174.700 0.019 0.000 0.911 191 T CA -0.570 61.545 62.100 0.024 0.000 1.154 191 T CB 0.504 69.384 68.868 0.020 0.000 1.007 191 T HN 0.537 nan 8.240 nan 0.000 0.488 192 P HA 0.542 nan 4.420 nan 0.000 0.275 192 P C -2.872 174.456 177.300 0.048 0.000 1.266 192 P CA -1.417 61.723 63.100 0.067 0.000 0.793 192 P CB 0.004 31.757 31.700 0.089 0.000 1.074 193 P HA 0.346 nan 4.420 nan 0.000 0.288 193 P C -0.971 176.244 177.300 -0.140 0.000 1.267 193 P CA -0.267 62.789 63.100 -0.074 0.000 0.815 193 P CB 0.724 32.404 31.700 -0.033 0.000 0.989 194 L N 2.785 123.801 121.223 -0.345 0.000 2.317 194 L HA 0.551 4.880 4.340 -0.018 0.000 0.281 194 L C -0.678 175.876 176.870 -0.526 0.000 1.024 194 L CA -0.442 54.254 54.840 -0.240 0.000 0.810 194 L CB 1.010 43.005 42.059 -0.106 0.000 1.240 194 L HN 0.362 nan 8.230 nan 0.000 0.427 195 W N 2.898 124.180 121.300 -0.030 0.000 2.761 195 W HA 0.713 5.364 4.660 -0.014 0.000 0.340 195 W C -0.438 176.078 176.519 -0.004 0.000 1.072 195 W CA -0.663 56.659 57.345 -0.038 0.000 1.215 195 W CB 1.532 30.956 29.460 -0.059 0.000 1.420 195 W HN 0.316 nan 8.180 nan 0.000 0.519 196 K N 0.906 121.422 120.400 0.193 0.000 2.579 196 K HA 0.537 4.846 4.320 -0.018 0.000 0.284 196 K C -0.936 175.728 176.600 0.106 0.000 0.990 196 K CA -0.962 55.401 56.287 0.126 0.000 0.880 196 K CB 1.286 33.823 32.500 0.062 0.000 1.488 196 K HN 0.256 nan 8.250 nan 0.000 0.425 197 I N 1.812 122.430 120.570 0.080 0.000 2.815 197 I HA 0.039 4.198 4.170 -0.018 0.000 0.291 197 I C 0.913 177.057 176.117 0.045 0.000 1.209 197 I CA 0.444 61.781 61.300 0.061 0.000 1.431 197 I CB 0.518 38.544 38.000 0.043 0.000 1.351 197 I HN 0.893 nan 8.210 nan 0.000 0.585 198 A N 0.000 122.846 122.820 0.043 0.000 0.000 198 A HA 0.000 4.309 4.320 -0.018 0.000 0.000 198 A CA 0.000 52.055 52.037 0.029 0.000 0.000 198 A CB 0.000 19.020 19.000 0.034 0.000 0.000 198 A HN 0.000 nan 8.150 nan 0.000 0.000