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 3irr_1_C DATA FIRST_RESID 137 DATA SEQUENCE SHMEQRILKF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 137 S C 0.000 174.638 174.600 0.064 0.000 1.055 137 S CA 0.000 58.223 58.200 0.038 0.000 1.107 137 S CB 0.000 63.208 63.200 0.014 0.000 0.593 138 H N 2.689 121.751 119.070 -0.012 0.000 2.372 138 H HA 0.202 4.758 4.556 0.000 0.000 0.301 138 H C 1.841 177.160 175.328 -0.015 0.000 1.065 138 H CA 2.471 58.513 56.048 -0.010 0.000 1.364 138 H CB -0.067 29.690 29.762 -0.009 0.000 1.406 138 H HN 0.509 nan 8.280 nan 0.000 0.521 139 M N 0.824 120.365 119.600 -0.097 0.000 2.159 139 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 139 M C 1.724 177.933 176.300 -0.152 0.000 1.063 139 M CA 1.678 56.883 55.300 -0.158 0.000 1.110 139 M CB -0.178 32.379 32.600 -0.072 0.000 1.374 139 M HN 0.416 nan 8.290 nan 0.000 0.411 140 E N -0.844 119.297 120.200 -0.099 0.000 2.110 140 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 140 E C 2.064 178.613 176.600 -0.084 0.000 0.988 140 E CA 1.054 57.405 56.400 -0.083 0.000 0.804 140 E CB -0.135 29.536 29.700 -0.047 0.000 0.745 140 E HN 0.569 nan 8.360 nan 0.000 0.458 141 Q N 0.385 120.126 119.800 -0.099 0.000 2.123 141 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 141 Q C 2.080 178.016 176.000 -0.106 0.000 0.966 141 Q CA 0.976 56.730 55.803 -0.081 0.000 0.845 141 Q CB -0.117 28.592 28.738 -0.048 0.000 0.907 141 Q HN 0.257 nan 8.270 nan 0.000 0.439 142 R N 0.026 120.401 120.500 -0.209 0.000 2.152 142 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 142 R C 2.271 178.534 176.300 -0.062 0.000 1.117 142 R CA 0.840 56.843 56.100 -0.162 0.000 0.981 142 R CB -0.156 29.988 30.300 -0.260 0.000 0.870 142 R HN 0.256 nan 8.270 nan 0.000 0.451 143 I N 0.435 120.955 120.570 -0.084 0.000 2.277 143 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 143 I C 2.151 178.283 176.117 0.025 0.000 1.094 143 I CA 0.949 62.216 61.300 -0.056 0.000 1.393 143 I CB -0.219 37.709 38.000 -0.121 0.000 1.078 143 I HN 0.097 nan 8.210 nan 0.000 0.417 144 L N 0.588 121.810 121.223 -0.001 0.000 2.042 144 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 144 L C 2.899 179.796 176.870 0.045 0.000 1.076 144 L CA 1.460 56.312 54.840 0.021 0.000 0.749 144 L CB -0.763 41.297 42.059 0.002 0.000 0.893 144 L HN 0.093 nan 8.230 nan 0.000 0.432 145 K N -0.412 120.014 120.400 0.042 0.000 2.009 145 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 145 K C 1.816 178.458 176.600 0.070 0.000 1.049 145 K CA 1.716 58.029 56.287 0.043 0.000 0.929 145 K CB -1.079 31.442 32.500 0.035 0.000 0.714 145 K HN 0.300 nan 8.250 nan 0.000 0.440 146 F N 1.250 121.182 119.950 -0.030 0.000 2.087 146 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 146 F C 1.970 177.764 175.800 -0.010 0.000 1.100 146 F CA 1.723 59.710 58.000 -0.021 0.000 1.226 146 F CB -0.273 38.710 39.000 -0.028 0.000 0.983 146 F HN -0.020 nan 8.300 nan 0.000 0.479 147 L N -0.395 120.970 121.223 0.237 0.000 2.141 147 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 147 L C 2.289 179.179 176.870 0.033 0.000 1.094 147 L CA 1.325 56.253 54.840 0.146 0.000 0.763 147 L CB -0.665 41.481 42.059 0.145 0.000 0.908 147 L HN 0.195 nan 8.230 nan 0.000 0.437 148 E N 0.161 120.370 120.200 0.016 0.000 2.047 148 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 148 E C 1.993 178.564 176.600 -0.047 0.000 0.987 148 E CA 1.033 57.427 56.400 -0.009 0.000 0.799 148 E CB 0.004 29.703 29.700 -0.002 0.000 0.752 148 E HN 0.501 nan 8.360 nan 0.000 0.449 149 E N 0.444 120.590 120.200 -0.089 0.000 2.265 149 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 149 E C 1.838 178.341 176.600 -0.162 0.000 0.996 149 E CA 0.364 56.684 56.400 -0.133 0.000 0.832 149 E CB 0.050 29.636 29.700 -0.189 0.000 0.756 149 E HN 0.090 nan 8.360 nan 0.000 0.491 150 L N -0.328 120.788 121.223 -0.178 0.000 2.291 150 L HA 0.061 4.401 4.340 -0.000 0.000 0.214 150 L C 0.855 177.683 176.870 -0.070 0.000 1.120 150 L CA 1.394 56.143 54.840 -0.152 0.000 0.799 150 L CB -0.027 41.968 42.059 -0.108 0.000 0.925 150 L HN 0.165 nan 8.230 nan 0.000 0.446 151 G N -0.898 107.873 108.800 -0.049 0.000 2.515 151 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 151 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 151 G C -1.040 173.855 174.900 -0.009 0.000 1.274 151 G CA -0.981 44.103 45.100 -0.026 0.000 0.874 151 G HN -0.083 nan 8.290 nan 0.000 0.631 152 E N 0.469 120.666 120.200 -0.005 0.000 2.229 152 E HA 0.530 4.880 4.350 -0.000 0.000 0.283 152 E C 1.186 177.790 176.600 0.005 0.000 1.030 152 E CA 0.801 57.203 56.400 0.003 0.000 0.836 152 E CB 0.967 30.667 29.700 0.001 0.000 1.068 152 E HN 2.194 nan 8.360 nan 0.000 0.401 153 G N 3.258 112.065 108.800 0.011 0.000 2.194 153 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.236 153 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.236 153 G C 0.407 175.316 174.900 0.015 0.000 0.987 153 G CA -0.156 44.950 45.100 0.010 0.000 0.635 153 G HN 0.324 nan 8.290 nan 0.000 0.520 154 K N 0.832 121.244 120.400 0.020 0.000 2.168 154 K HA 0.794 5.114 4.320 -0.000 0.000 0.258 154 K C 0.376 177.008 176.600 0.054 0.000 1.010 154 K CA 0.533 56.837 56.287 0.029 0.000 0.929 154 K CB 1.500 34.013 32.500 0.022 0.000 0.998 154 K HN 1.002 nan 8.250 nan 0.000 0.479 155 A N 0.576 123.436 122.820 0.066 0.000 2.539 155 A HA 0.671 4.991 4.320 -0.000 0.000 0.296 155 A C -0.509 177.149 177.584 0.124 0.000 1.073 155 A CA -0.460 51.635 52.037 0.096 0.000 0.700 155 A CB 2.024 21.058 19.000 0.056 0.000 1.296 155 A HN 0.595 nan 8.150 nan 0.000 0.405 156 T N -0.758 113.901 114.554 0.174 0.000 2.696 156 T HA 0.803 5.153 4.350 -0.000 0.000 0.291 156 T C -0.162 174.668 174.700 0.217 0.000 1.095 156 T CA 0.423 62.633 62.100 0.182 0.000 1.026 156 T CB 1.495 70.499 68.868 0.228 0.000 1.390 156 T HN 1.642 nan 8.240 nan 0.000 0.513 157 T N -0.900 113.764 114.554 0.182 0.000 2.940 157 T HA 0.745 5.095 4.350 -0.000 0.000 0.288 157 T C 1.460 176.231 174.700 0.118 0.000 1.045 157 T CA -0.059 62.175 62.100 0.224 0.000 1.018 157 T CB 1.100 70.088 68.868 0.201 0.000 1.151 157 T HN 0.708 nan 8.240 nan 0.000 0.529 158 A N -0.091 122.787 122.820 0.096 0.000 1.898 158 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 158 A C 2.049 179.576 177.584 -0.094 0.000 1.181 158 A CA 1.721 53.709 52.037 -0.081 0.000 0.620 158 A CB -1.547 17.388 19.000 -0.109 0.000 0.819 158 A HN 1.034 nan 8.150 nan 0.000 0.442 159 H N -0.857 118.219 119.070 0.009 0.000 2.352 159 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 159 H C 2.037 177.347 175.328 -0.030 0.000 1.097 159 H CA 1.805 57.850 56.048 -0.004 0.000 1.311 159 H CB -0.016 29.758 29.762 0.018 0.000 1.377 159 H HN 0.551 nan 8.280 nan 0.000 0.504 160 D N -0.022 120.438 120.400 0.099 0.000 2.084 160 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 160 D C 1.971 178.200 176.300 -0.117 0.000 0.990 160 D CA 0.682 54.695 54.000 0.021 0.000 0.826 160 D CB -0.154 40.676 40.800 0.050 0.000 0.971 160 D HN 0.081 nan 8.370 nan 0.000 0.453 161 L N 0.578 121.665 121.223 -0.227 0.000 2.043 161 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 161 L C 2.622 179.343 176.870 -0.248 0.000 1.075 161 L CA 1.517 56.119 54.840 -0.397 0.000 0.752 161 L CB -1.477 40.355 42.059 -0.379 0.000 0.891 161 L HN 0.069 nan 8.230 nan 0.000 0.432 162 S N -0.709 114.899 115.700 -0.152 0.000 2.383 162 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 162 S C 2.031 176.591 174.600 -0.066 0.000 1.030 162 S CA 1.485 59.624 58.200 -0.101 0.000 1.002 162 S CB -0.475 62.682 63.200 -0.071 0.000 0.829 162 S HN 0.544 nan 8.310 nan 0.000 0.467 163 G N 0.265 109.038 108.800 -0.045 0.000 2.430 163 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.216 163 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.216 163 G C 1.535 176.422 174.900 -0.021 0.000 1.146 163 G CA 0.248 45.338 45.100 -0.015 0.000 0.793 163 G HN 0.530 nan 8.290 nan 0.000 0.537 164 K N -0.327 120.040 120.400 -0.055 0.000 2.314 164 K HA 0.303 4.623 4.320 -0.000 0.000 0.198 164 K C 1.851 178.433 176.600 -0.031 0.000 1.045 164 K CA 0.100 56.376 56.287 -0.018 0.000 0.988 164 K CB 0.123 32.634 32.500 0.019 0.000 0.783 164 K HN 0.250 nan 8.250 nan 0.000 0.484 165 L N -0.453 120.716 121.223 -0.090 0.000 2.616 165 L HA 0.192 4.532 4.340 -0.000 0.000 0.229 165 L C 0.976 177.821 176.870 -0.041 0.000 1.110 165 L CA 0.182 54.979 54.840 -0.071 0.000 0.884 165 L CB 0.194 42.175 42.059 -0.129 0.000 1.115 165 L HN 0.332 nan 8.230 nan 0.000 0.481 166 G N 1.121 109.900 108.800 -0.036 0.000 2.179 166 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 166 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 166 G C 0.221 175.106 174.900 -0.025 0.000 1.010 166 G CA 0.615 45.703 45.100 -0.020 0.000 0.736 166 G HN 0.315 nan 8.290 nan 0.000 0.513 167 T N 1.716 116.243 114.554 -0.045 0.000 2.824 167 T HA 0.553 4.903 4.350 -0.000 0.000 0.280 167 T C -2.207 172.462 174.700 -0.052 0.000 0.995 167 T CA -1.055 61.017 62.100 -0.047 0.000 1.009 167 T CB 2.211 71.041 68.868 -0.064 0.000 0.955 167 T HN 0.010 nan 8.240 nan 0.000 0.452 168 P HA 0.013 nan 4.420 nan 0.000 0.264 168 P C 0.791 178.054 177.300 -0.062 0.000 1.179 168 P CA -0.011 63.065 63.100 -0.041 0.000 0.763 168 P CB 0.652 32.333 31.700 -0.032 0.000 0.806 169 K N 4.446 124.805 120.400 -0.068 0.000 2.097 169 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 169 K C 1.790 178.333 176.600 -0.095 0.000 1.049 169 K CA 1.512 57.735 56.287 -0.107 0.000 0.933 169 K CB -0.122 32.291 32.500 -0.145 0.000 0.717 169 K HN 0.248 nan 8.250 nan 0.000 0.442 170 K N 0.778 121.138 120.400 -0.067 0.000 2.032 170 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 170 K C 2.019 178.586 176.600 -0.056 0.000 1.048 170 K CA 2.049 58.304 56.287 -0.053 0.000 0.927 170 K CB -0.117 32.360 32.500 -0.039 0.000 0.712 170 K HN 0.124 nan 8.250 nan 0.000 0.441 171 E N 0.885 121.050 120.200 -0.059 0.000 2.110 171 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 171 E C 1.860 178.408 176.600 -0.088 0.000 0.988 171 E CA 1.182 57.546 56.400 -0.061 0.000 0.804 171 E CB -0.097 29.571 29.700 -0.054 0.000 0.745 171 E HN 0.295 nan 8.360 nan 0.000 0.458 172 I N 1.314 121.816 120.570 -0.113 0.000 2.142 172 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 172 I C 1.942 177.940 176.117 -0.198 0.000 1.078 172 I CA 1.266 62.466 61.300 -0.168 0.000 1.343 172 I CB -1.424 36.462 38.000 -0.189 0.000 1.046 172 I HN 0.235 nan 8.210 nan 0.000 0.405 173 N N 0.666 119.285 118.700 -0.134 0.000 2.120 173 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 173 N C 1.972 177.507 175.510 0.043 0.000 1.024 173 N CA 0.894 53.918 53.050 -0.044 0.000 0.852 173 N CB -0.402 38.142 38.487 0.096 0.000 1.003 173 N HN 0.335 nan 8.380 nan 0.000 0.424 174 R N 0.981 121.476 120.500 -0.008 0.000 2.083 174 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 174 R C 1.811 178.098 176.300 -0.022 0.000 1.137 174 R CA 1.326 57.425 56.100 -0.001 0.000 0.951 174 R CB -0.288 29.996 30.300 -0.027 0.000 0.851 174 R HN 0.030 nan 8.270 nan 0.000 0.434 175 V N 1.434 121.297 119.914 -0.086 0.000 2.427 175 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 175 V C 2.486 178.467 176.094 -0.189 0.000 1.051 175 V CA 1.412 63.643 62.300 -0.115 0.000 1.048 175 V CB -0.392 31.353 31.823 -0.130 0.000 0.666 175 V HN 0.298 nan 8.190 nan 0.000 0.456 176 L N -1.306 119.707 121.223 -0.350 0.000 1.970 176 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 176 L C 2.547 179.088 176.870 -0.549 0.000 1.071 176 L CA 2.113 56.525 54.840 -0.713 0.000 0.751 176 L CB -0.705 40.492 42.059 -1.436 0.000 0.889 176 L HN 0.272 nan 8.230 nan 0.000 0.432 177 Y N -0.847 119.263 120.300 -0.317 0.000 2.274 177 Y HA -0.272 4.278 4.550 -0.000 0.000 0.290 177 Y C 3.047 178.945 175.900 -0.004 0.000 1.145 177 Y CA 1.632 59.723 58.100 -0.016 0.000 1.203 177 Y CB -0.418 38.070 38.460 0.045 0.000 0.984 177 Y HN 0.179 nan 8.280 nan 0.000 0.533 178 S N 0.111 115.862 115.700 0.085 0.000 2.356 178 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 178 S C 1.968 176.584 174.600 0.026 0.000 1.032 178 S CA 1.260 59.487 58.200 0.046 0.000 1.005 178 S CB -0.526 62.679 63.200 0.008 0.000 0.867 178 S HN 0.453 nan 8.310 nan 0.000 0.449 179 L N 1.115 122.328 121.223 -0.016 0.000 2.191 179 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 179 L C 2.858 179.749 176.870 0.035 0.000 1.103 179 L CA 1.003 55.837 54.840 -0.009 0.000 0.769 179 L CB -0.606 41.424 42.059 -0.049 0.000 0.908 179 L HN 0.425 nan 8.230 nan 0.000 0.438 180 A N -0.228 122.633 122.820 0.069 0.000 1.969 180 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 180 A C 2.239 179.884 177.584 0.101 0.000 1.169 180 A CA 1.370 53.485 52.037 0.129 0.000 0.635 180 A CB -0.226 18.910 19.000 0.228 0.000 0.810 180 A HN 0.147 nan 8.150 nan 0.000 0.445 181 K N 0.271 120.727 120.400 0.094 0.000 2.211 181 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 181 K C 1.510 178.140 176.600 0.050 0.000 1.050 181 K CA 1.282 57.612 56.287 0.073 0.000 0.945 181 K CB -0.097 32.444 32.500 0.069 0.000 0.732 181 K HN 0.525 nan 8.250 nan 0.000 0.451 182 K N -1.048 119.378 120.400 0.042 0.000 2.444 182 K HA 0.143 4.463 4.320 -0.000 0.000 0.193 182 K C 0.745 177.364 176.600 0.031 0.000 1.024 182 K CA 0.552 56.857 56.287 0.030 0.000 1.077 182 K CB 0.475 32.988 32.500 0.021 0.000 0.833 182 K HN 0.267 nan 8.250 nan 0.000 0.517 183 G N 2.042 110.866 108.800 0.040 0.000 2.189 183 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 183 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 183 G C 0.809 175.730 174.900 0.036 0.000 0.975 183 G CA 0.822 45.945 45.100 0.038 0.000 0.644 183 G HN 0.323 nan 8.290 nan 0.000 0.537 184 K N -0.810 119.610 120.400 0.034 0.000 2.062 184 K HA 0.235 4.555 4.320 -0.000 0.000 0.205 184 K C 1.367 177.993 176.600 0.044 0.000 1.051 184 K CA 0.724 57.029 56.287 0.030 0.000 0.941 184 K CB 0.074 32.585 32.500 0.018 0.000 0.719 184 K HN 0.427 nan 8.250 nan 0.000 0.440 185 L N 0.304 121.565 121.223 0.064 0.000 2.331 185 L HA 0.324 4.664 4.340 -0.000 0.000 0.268 185 L C -0.394 176.553 176.870 0.128 0.000 1.015 185 L CA -0.853 54.052 54.840 0.109 0.000 0.807 185 L CB 1.689 43.831 42.059 0.138 0.000 1.293 185 L HN 0.053 nan 8.230 nan 0.000 0.451 186 Q N 1.957 121.839 119.800 0.137 0.000 2.304 186 Q HA 0.286 4.626 4.340 -0.000 0.000 0.270 186 Q C -1.335 174.638 176.000 -0.046 0.000 1.035 186 Q CA -0.762 55.071 55.803 0.051 0.000 0.781 186 Q CB 2.255 31.000 28.738 0.011 0.000 1.261 186 Q HN 0.420 nan 8.270 nan 0.000 0.444 187 K N 3.833 124.087 120.400 -0.243 0.000 2.234 187 K HA 0.259 4.579 4.320 -0.000 0.000 0.277 187 K C -0.991 175.325 176.600 -0.473 0.000 1.038 187 K CA -0.183 55.664 56.287 -0.734 0.000 0.888 187 K CB 0.978 32.840 32.500 -1.064 0.000 1.091 187 K HN 0.625 nan 8.250 nan 0.000 0.467 188 E N 2.312 122.227 120.200 -0.474 0.000 2.197 188 E HA 0.257 4.607 4.350 -0.000 0.000 0.281 188 E C -0.553 175.884 176.600 -0.273 0.000 0.995 188 E CA -0.789 55.443 56.400 -0.281 0.000 0.808 188 E CB 1.610 31.196 29.700 -0.190 0.000 1.093 188 E HN 0.708 nan 8.360 nan 0.000 0.394 189 A N 2.660 125.373 122.820 -0.177 0.000 2.561 189 A HA 0.484 4.804 4.320 -0.000 0.000 0.234 189 A C 0.595 178.115 177.584 -0.106 0.000 1.055 189 A CA 0.964 52.923 52.037 -0.130 0.000 0.756 189 A CB 0.110 19.061 19.000 -0.081 0.000 0.986 189 A HN 0.738 nan 8.150 nan 0.000 0.505 190 G N -0.831 107.920 108.800 -0.081 0.000 2.324 190 G HA2 0.524 4.484 3.960 -0.000 0.000 0.293 190 G HA3 0.524 4.484 3.960 -0.000 0.000 0.293 190 G C -0.646 174.243 174.900 -0.019 0.000 1.297 190 G CA 0.221 45.292 45.100 -0.048 0.000 0.853 190 G HN 1.641 nan 8.290 nan 0.000 0.535 191 T N 1.414 115.971 114.554 0.005 0.000 3.176 191 T HA 0.640 4.990 4.350 -0.000 0.000 0.337 191 T C -2.457 172.273 174.700 0.050 0.000 0.957 191 T CA -0.559 61.562 62.100 0.034 0.000 1.092 191 T CB 0.622 69.508 68.868 0.030 0.000 1.018 191 T HN 0.569 nan 8.240 nan 0.000 0.473 192 P HA 0.469 nan 4.420 nan 0.000 0.274 192 P C -2.746 174.587 177.300 0.054 0.000 1.246 192 P CA -1.284 61.885 63.100 0.116 0.000 0.795 192 P CB -0.086 31.739 31.700 0.209 0.000 1.006 193 P HA 0.154 nan 4.420 nan 0.000 0.271 193 P C -0.662 176.501 177.300 -0.229 0.000 1.218 193 P CA 0.091 63.089 63.100 -0.169 0.000 0.780 193 P CB 0.436 31.954 31.700 -0.303 0.000 0.901 194 L N 2.146 123.180 121.223 -0.315 0.000 2.343 194 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 194 L C -0.415 176.194 176.870 -0.435 0.000 1.056 194 L CA -0.413 54.303 54.840 -0.208 0.000 0.804 194 L CB 0.776 42.779 42.059 -0.093 0.000 1.203 194 L HN 0.376 nan 8.230 nan 0.000 0.440 195 W N 2.650 123.929 121.300 -0.036 0.000 2.656 195 W HA 0.611 5.271 4.660 0.000 0.000 0.327 195 W C -0.195 176.312 176.519 -0.021 0.000 1.041 195 W CA -0.531 56.783 57.345 -0.052 0.000 1.229 195 W CB 1.512 30.924 29.460 -0.080 0.000 1.397 195 W HN 0.222 nan 8.180 nan 0.000 0.479 196 K N 3.182 123.688 120.400 0.176 0.000 2.469 196 K HA 0.542 4.862 4.320 -0.000 0.000 0.254 196 K C -0.705 175.956 176.600 0.103 0.000 0.939 196 K CA -0.832 55.522 56.287 0.111 0.000 0.812 196 K CB 1.730 34.259 32.500 0.049 0.000 1.301 196 K HN 0.543 nan 8.250 nan 0.000 0.433 197 I N 3.601 124.219 120.570 0.079 0.000 2.587 197 I HA 0.022 4.192 4.170 -0.000 0.000 0.284 197 I C 0.920 177.063 176.117 0.044 0.000 1.134 197 I CA -0.101 61.235 61.300 0.060 0.000 1.410 197 I CB 0.873 38.900 38.000 0.045 0.000 1.392 197 I HN 0.685 nan 8.210 nan 0.000 0.545 198 A N 0.000 122.846 122.820 0.043 0.000 0.000 198 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 198 A CA 0.000 52.055 52.037 0.030 0.000 0.000 198 A CB 0.000 19.019 19.000 0.031 0.000 0.000 198 A HN 0.000 nan 8.150 nan 0.000 0.000