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_A DATA FIRST_RESID 134 DATA SEQUENCE SIYQDQEQRI LKFLEELGEG KATTAHDLSG KLGTPKKEIN RVLYSLAKKG DATA SEQUENCE KLQKEAGTPP LWKIA 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 134 S HA 0.000 nan 4.470 nan 0.000 0.327 134 S C 0.000 174.632 174.600 0.054 0.000 1.055 134 S CA 0.000 58.232 58.200 0.053 0.000 1.107 134 S CB 0.000 63.249 63.200 0.082 0.000 0.593 135 I N 3.639 124.242 120.570 0.056 0.000 2.127 135 I HA -0.120 4.048 4.170 -0.003 0.000 0.241 135 I C 2.131 178.276 176.117 0.047 0.000 1.075 135 I CA 2.084 63.409 61.300 0.042 0.000 1.334 135 I CB -1.570 36.456 38.000 0.043 0.000 1.040 135 I HN 0.957 nan 8.210 nan 0.000 0.405 136 Y N 1.889 122.182 120.300 -0.011 0.000 2.151 136 Y HA -0.304 4.244 4.550 -0.002 0.000 0.284 136 Y C 2.719 178.611 175.900 -0.013 0.000 1.166 136 Y CA 2.045 60.137 58.100 -0.013 0.000 1.163 136 Y CB -0.368 38.086 38.460 -0.011 0.000 0.974 136 Y HN 0.282 nan 8.280 nan 0.000 0.511 137 Q N -0.511 119.292 119.800 0.005 0.000 2.230 137 Q HA -0.147 4.191 4.340 -0.003 0.000 0.202 137 Q C 1.670 177.612 176.000 -0.097 0.000 0.963 137 Q CA 1.151 56.917 55.803 -0.062 0.000 0.866 137 Q CB 0.015 28.781 28.738 0.048 0.000 0.931 137 Q HN 0.494 nan 8.270 nan 0.000 0.452 138 D N 0.340 120.701 120.400 -0.065 0.000 2.117 138 D HA -0.147 4.491 4.640 -0.003 0.000 0.197 138 D C 1.913 178.155 176.300 -0.096 0.000 0.987 138 D CA 0.993 54.959 54.000 -0.057 0.000 0.829 138 D CB 0.020 40.802 40.800 -0.031 0.000 0.961 138 D HN 0.167 nan 8.370 nan 0.000 0.460 139 Q N 0.521 120.233 119.800 -0.146 0.000 2.224 139 Q HA -0.077 4.262 4.340 -0.003 0.000 0.203 139 Q C 1.926 177.789 176.000 -0.229 0.000 0.970 139 Q CA 0.677 56.374 55.803 -0.178 0.000 0.865 139 Q CB -0.091 28.532 28.738 -0.192 0.000 0.922 139 Q HN 0.543 nan 8.270 nan 0.000 0.445 140 E N 0.571 120.590 120.200 -0.302 0.000 2.107 140 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 140 E C 2.045 178.564 176.600 -0.134 0.000 0.982 140 E CA 0.612 56.855 56.400 -0.262 0.000 0.809 140 E CB 0.099 29.630 29.700 -0.282 0.000 0.756 140 E HN 0.429 nan 8.360 nan 0.000 0.459 141 Q N 0.387 120.127 119.800 -0.101 0.000 2.083 141 Q HA -0.072 4.266 4.340 -0.003 0.000 0.198 141 Q C 2.187 178.170 176.000 -0.028 0.000 0.969 141 Q CA 0.857 56.631 55.803 -0.049 0.000 0.838 141 Q CB -0.037 28.679 28.738 -0.036 0.000 0.900 141 Q HN 0.153 nan 8.270 nan 0.000 0.436 142 R N 0.388 120.865 120.500 -0.038 0.000 2.091 142 R HA -0.113 4.225 4.340 -0.003 0.000 0.238 142 R C 2.213 178.526 176.300 0.023 0.000 1.136 142 R CA 1.203 57.301 56.100 -0.005 0.000 0.959 142 R CB -0.357 29.927 30.300 -0.026 0.000 0.856 142 R HN 0.263 nan 8.270 nan 0.000 0.437 143 I N 0.784 121.333 120.570 -0.036 0.000 2.252 143 I HA -0.279 3.889 4.170 -0.003 0.000 0.245 143 I C 2.245 178.387 176.117 0.041 0.000 1.102 143 I CA 1.267 62.546 61.300 -0.036 0.000 1.385 143 I CB -0.141 37.783 38.000 -0.125 0.000 1.064 143 I HN 0.140 nan 8.210 nan 0.000 0.414 144 L N 0.381 121.612 121.223 0.014 0.000 2.056 144 L HA -0.217 4.121 4.340 -0.003 0.000 0.207 144 L C 2.616 179.518 176.870 0.053 0.000 1.078 144 L CA 1.309 56.168 54.840 0.032 0.000 0.749 144 L CB -0.513 41.550 42.059 0.007 0.000 0.901 144 L HN 0.199 nan 8.230 nan 0.000 0.433 145 K N -0.027 120.401 120.400 0.048 0.000 2.063 145 K HA -0.254 4.064 4.320 -0.003 0.000 0.208 145 K C 2.210 178.842 176.600 0.053 0.000 1.048 145 K CA 1.702 58.011 56.287 0.037 0.000 0.928 145 K CB -0.195 32.323 32.500 0.031 0.000 0.713 145 K HN 0.092 nan 8.250 nan 0.000 0.442 146 F N 1.580 121.512 119.950 -0.030 0.000 2.134 146 F HA -0.126 4.400 4.527 -0.002 0.000 0.299 146 F C 1.698 177.489 175.800 -0.015 0.000 1.097 146 F CA 1.299 59.283 58.000 -0.026 0.000 1.264 146 F CB -0.118 38.861 39.000 -0.036 0.000 1.001 146 F HN -0.034 nan 8.300 nan 0.000 0.479 147 L N -0.228 121.154 121.223 0.266 0.000 2.141 147 L HA -0.157 4.181 4.340 -0.003 0.000 0.209 147 L C 2.241 179.133 176.870 0.037 0.000 1.094 147 L CA 1.372 56.318 54.840 0.177 0.000 0.763 147 L CB -0.658 41.502 42.059 0.168 0.000 0.908 147 L HN 0.177 nan 8.230 nan 0.000 0.437 148 E N -0.019 120.187 120.200 0.011 0.000 2.107 148 E HA -0.179 4.169 4.350 -0.003 0.000 0.191 148 E C 2.010 178.574 176.600 -0.061 0.000 0.982 148 E CA 0.819 57.210 56.400 -0.016 0.000 0.809 148 E CB 0.090 29.785 29.700 -0.009 0.000 0.756 148 E HN 0.499 nan 8.360 nan 0.000 0.459 149 E N 0.512 120.642 120.200 -0.116 0.000 2.152 149 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 149 E C 2.021 178.500 176.600 -0.200 0.000 0.983 149 E CA 0.402 56.701 56.400 -0.168 0.000 0.818 149 E CB 0.016 29.578 29.700 -0.230 0.000 0.758 149 E HN 0.097 nan 8.360 nan 0.000 0.467 150 L N 0.125 121.199 121.223 -0.249 0.000 2.131 150 L HA 0.004 4.342 4.340 -0.003 0.000 0.210 150 L C 0.746 177.564 176.870 -0.085 0.000 1.092 150 L CA 1.887 56.612 54.840 -0.191 0.000 0.759 150 L CB -0.195 41.788 42.059 -0.127 0.000 0.903 150 L HN 0.155 nan 8.230 nan 0.000 0.435 151 G N -1.286 107.478 108.800 -0.059 0.000 2.697 151 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.684 151 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.684 151 G C 0.230 175.126 174.900 -0.007 0.000 1.274 151 G CA -0.133 44.948 45.100 -0.031 0.000 0.806 151 G HN 0.156 nan 8.290 nan 0.000 0.644 152 E N 0.471 120.669 120.200 -0.003 0.000 2.219 152 E HA -0.154 4.194 4.350 -0.003 0.000 0.198 152 E C 2.401 179.008 176.600 0.011 0.000 0.998 152 E CA 1.561 57.965 56.400 0.008 0.000 0.818 152 E CB 0.074 29.777 29.700 0.005 0.000 0.741 152 E HN 0.701 nan 8.360 nan 0.000 0.477 153 G N 1.659 110.462 108.800 0.006 0.000 2.551 153 G HA2 -0.138 3.821 3.960 -0.003 0.000 0.214 153 G HA3 -0.138 3.821 3.960 -0.003 0.000 0.214 153 G C 0.412 175.321 174.900 0.014 0.000 1.250 153 G CA -0.148 44.956 45.100 0.007 0.000 0.825 153 G HN 0.051 nan 8.290 nan 0.000 0.549 154 K N 0.872 121.281 120.400 0.015 0.000 2.580 154 K HA 0.410 4.729 4.320 -0.003 0.000 0.278 154 K C 0.107 176.737 176.600 0.051 0.000 0.960 154 K CA 0.794 57.097 56.287 0.027 0.000 0.988 154 K CB 0.422 32.935 32.500 0.022 0.000 0.887 154 K HN 0.455 nan 8.250 nan 0.000 0.509 155 A N 0.805 123.663 122.820 0.063 0.000 2.515 155 A HA 0.758 5.076 4.320 -0.003 0.000 0.296 155 A C -0.536 177.122 177.584 0.123 0.000 1.094 155 A CA -0.442 51.652 52.037 0.095 0.000 0.718 155 A CB 2.147 21.181 19.000 0.056 0.000 1.307 155 A HN 0.576 nan 8.150 nan 0.000 0.408 156 T N -0.708 113.951 114.554 0.175 0.000 2.778 156 T HA 0.731 5.079 4.350 -0.003 0.000 0.293 156 T C -0.198 174.638 174.700 0.227 0.000 1.144 156 T CA 0.356 62.562 62.100 0.176 0.000 1.010 156 T CB 1.409 70.392 68.868 0.192 0.000 1.325 156 T HN 1.488 nan 8.240 nan 0.000 0.515 157 T N 0.161 114.827 114.554 0.186 0.000 2.934 157 T HA 0.659 5.007 4.350 -0.003 0.000 0.283 157 T C 1.637 176.419 174.700 0.137 0.000 1.005 157 T CA -0.111 62.132 62.100 0.238 0.000 1.041 157 T CB 1.081 70.067 68.868 0.197 0.000 1.042 157 T HN 0.772 nan 8.240 nan 0.000 0.505 158 A N 0.595 123.492 122.820 0.129 0.000 1.978 158 A HA -0.156 4.162 4.320 -0.003 0.000 0.220 158 A C 2.134 179.711 177.584 -0.012 0.000 1.170 158 A CA 2.243 54.242 52.037 -0.063 0.000 0.636 158 A CB -1.455 17.516 19.000 -0.048 0.000 0.810 158 A HN 1.098 nan 8.150 nan 0.000 0.448 159 H N -0.089 118.970 119.070 -0.019 0.000 2.321 159 H HA -0.135 4.419 4.556 -0.003 0.000 0.300 159 H C 1.821 177.116 175.328 -0.056 0.000 1.087 159 H CA 2.046 58.079 56.048 -0.025 0.000 1.319 159 H CB -0.305 29.462 29.762 0.009 0.000 1.379 159 H HN 0.501 nan 8.280 nan 0.000 0.501 160 D N -0.714 119.605 120.400 -0.135 0.000 2.117 160 D HA -0.128 4.510 4.640 -0.003 0.000 0.198 160 D C 2.152 178.267 176.300 -0.310 0.000 0.982 160 D CA 0.727 54.605 54.000 -0.204 0.000 0.828 160 D CB -0.241 40.530 40.800 -0.048 0.000 0.967 160 D HN 0.275 nan 8.370 nan 0.000 0.464 161 L N 0.460 121.483 121.223 -0.333 0.000 1.989 161 L HA -0.138 4.201 4.340 -0.003 0.000 0.211 161 L C 2.586 179.231 176.870 -0.374 0.000 1.071 161 L CA 1.780 56.320 54.840 -0.499 0.000 0.749 161 L CB -1.522 40.297 42.059 -0.401 0.000 0.890 161 L HN 0.124 nan 8.230 nan 0.000 0.431 162 S N -0.738 114.807 115.700 -0.259 0.000 2.365 162 S HA -0.183 4.285 4.470 -0.003 0.000 0.225 162 S C 2.099 176.578 174.600 -0.201 0.000 1.039 162 S CA 1.623 59.709 58.200 -0.190 0.000 1.033 162 S CB -0.751 62.382 63.200 -0.112 0.000 0.887 162 S HN 0.542 nan 8.310 nan 0.000 0.447 163 G N 1.731 110.370 108.800 -0.268 0.000 2.433 163 G HA2 -0.153 3.806 3.960 -0.003 0.000 0.216 163 G HA3 -0.153 3.806 3.960 -0.003 0.000 0.216 163 G C 1.606 176.406 174.900 -0.166 0.000 1.186 163 G CA 0.735 45.696 45.100 -0.231 0.000 0.779 163 G HN 0.432 nan 8.290 nan 0.000 0.543 164 K N 0.176 120.457 120.400 -0.199 0.000 2.147 164 K HA 0.087 4.405 4.320 -0.003 0.000 0.205 164 K C 2.246 178.781 176.600 -0.109 0.000 1.049 164 K CA 0.629 56.838 56.287 -0.130 0.000 0.936 164 K CB -0.279 32.114 32.500 -0.177 0.000 0.722 164 K HN 0.369 nan 8.250 nan 0.000 0.446 165 L N -0.371 120.748 121.223 -0.173 0.000 2.640 165 L HA 0.184 4.522 4.340 -0.003 0.000 0.230 165 L C 0.734 177.552 176.870 -0.087 0.000 1.123 165 L CA 0.103 54.873 54.840 -0.117 0.000 0.900 165 L CB -0.137 41.828 42.059 -0.156 0.000 1.146 165 L HN 0.204 nan 8.230 nan 0.000 0.484 166 G N 1.657 110.402 108.800 -0.090 0.000 2.366 166 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.299 166 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.299 166 G C 0.029 174.893 174.900 -0.060 0.000 1.020 166 G CA 0.562 45.623 45.100 -0.065 0.000 1.026 166 G HN 0.297 nan 8.290 nan 0.000 0.512 167 T N 0.851 115.359 114.554 -0.077 0.000 2.881 167 T HA 0.539 4.887 4.350 -0.003 0.000 0.290 167 T C -2.405 172.260 174.700 -0.059 0.000 1.000 167 T CA -0.945 61.116 62.100 -0.065 0.000 0.978 167 T CB 2.669 71.488 68.868 -0.081 0.000 0.997 167 T HN 0.038 nan 8.240 nan 0.000 0.443 168 P HA 0.005 nan 4.420 nan 0.000 0.264 168 P C 0.781 178.066 177.300 -0.025 0.000 1.173 168 P CA 0.080 63.168 63.100 -0.021 0.000 0.761 168 P CB 0.692 32.386 31.700 -0.010 0.000 0.794 169 K N 3.977 124.374 120.400 -0.005 0.000 2.103 169 K HA -0.236 4.082 4.320 -0.003 0.000 0.207 169 K C 1.846 178.444 176.600 -0.002 0.000 1.048 169 K CA 1.607 57.894 56.287 0.001 0.000 0.930 169 K CB -0.114 32.416 32.500 0.051 0.000 0.716 169 K HN 0.295 nan 8.250 nan 0.000 0.444 170 K N 1.015 121.419 120.400 0.007 0.000 2.009 170 K HA -0.227 4.091 4.320 -0.003 0.000 0.210 170 K C 1.597 178.200 176.600 0.005 0.000 1.049 170 K CA 2.156 58.449 56.287 0.010 0.000 0.929 170 K CB -0.056 32.449 32.500 0.008 0.000 0.714 170 K HN 0.233 nan 8.250 nan 0.000 0.440 171 E N 0.272 120.471 120.200 -0.003 0.000 2.204 171 E HA -0.139 4.210 4.350 -0.003 0.000 0.194 171 E C 1.971 178.550 176.600 -0.034 0.000 0.989 171 E CA 0.693 57.093 56.400 0.002 0.000 0.824 171 E CB 0.061 29.762 29.700 0.001 0.000 0.756 171 E HN 0.334 nan 8.360 nan 0.000 0.477 172 I N 1.452 121.979 120.570 -0.072 0.000 2.406 172 I HA -0.163 4.005 4.170 -0.003 0.000 0.249 172 I C 1.797 177.806 176.117 -0.180 0.000 1.122 172 I CA 0.921 62.133 61.300 -0.146 0.000 1.431 172 I CB -0.776 37.120 38.000 -0.172 0.000 1.087 172 I HN 0.126 nan 8.210 nan 0.000 0.424 173 N N 1.307 119.953 118.700 -0.090 0.000 2.270 173 N HA -0.180 4.558 4.740 -0.003 0.000 0.181 173 N C 1.931 177.514 175.510 0.121 0.000 1.016 173 N CA 0.940 53.988 53.050 -0.003 0.000 0.870 173 N CB -0.193 38.389 38.487 0.158 0.000 0.979 173 N HN 0.445 nan 8.380 nan 0.000 0.431 174 R N 0.740 121.282 120.500 0.070 0.000 2.092 174 R HA 0.013 4.351 4.340 -0.003 0.000 0.231 174 R C 1.716 178.088 176.300 0.119 0.000 1.119 174 R CA 1.216 57.380 56.100 0.106 0.000 0.970 174 R CB -0.631 29.723 30.300 0.091 0.000 0.864 174 R HN -0.093 nan 8.270 nan 0.000 0.440 175 V N 1.130 121.063 119.914 0.032 0.000 2.407 175 V HA -0.105 4.013 4.120 -0.003 0.000 0.245 175 V C 2.435 178.460 176.094 -0.116 0.000 1.041 175 V CA 1.436 63.720 62.300 -0.026 0.000 1.040 175 V CB -0.449 31.268 31.823 -0.177 0.000 0.671 175 V HN 0.284 nan 8.190 nan 0.000 0.455 176 L N -1.198 119.842 121.223 -0.305 0.000 2.012 176 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 176 L C 2.517 179.121 176.870 -0.443 0.000 1.073 176 L CA 2.065 56.499 54.840 -0.677 0.000 0.748 176 L CB -0.615 40.514 42.059 -1.550 0.000 0.891 176 L HN 0.322 nan 8.230 nan 0.000 0.431 177 Y N -0.560 119.635 120.300 -0.176 0.000 2.373 177 Y HA -0.200 4.349 4.550 -0.001 0.000 0.293 177 Y C 2.990 178.961 175.900 0.117 0.000 1.129 177 Y CA 1.305 59.488 58.100 0.139 0.000 1.226 177 Y CB -0.233 38.317 38.460 0.149 0.000 1.000 177 Y HN 0.280 nan 8.280 nan 0.000 0.549 178 S N -0.212 115.611 115.700 0.204 0.000 2.377 178 S HA -0.125 4.343 4.470 -0.003 0.000 0.223 178 S C 1.874 176.554 174.600 0.133 0.000 1.030 178 S CA 0.806 59.107 58.200 0.169 0.000 0.970 178 S CB -0.752 62.562 63.200 0.190 0.000 0.830 178 S HN 0.460 nan 8.310 nan 0.000 0.473 179 L N 1.172 122.451 121.223 0.092 0.000 2.191 179 L HA 0.038 4.376 4.340 -0.003 0.000 0.212 179 L C 3.067 180.000 176.870 0.106 0.000 1.103 179 L CA 1.095 55.979 54.840 0.074 0.000 0.769 179 L CB -0.602 41.471 42.059 0.024 0.000 0.908 179 L HN 0.532 nan 8.230 nan 0.000 0.438 180 A N -0.289 122.625 122.820 0.157 0.000 1.975 180 A HA -0.158 4.160 4.320 -0.003 0.000 0.215 180 A C 2.248 179.917 177.584 0.142 0.000 1.170 180 A CA 1.137 53.283 52.037 0.182 0.000 0.656 180 A CB -0.199 18.980 19.000 0.300 0.000 0.821 180 A HN 0.182 nan 8.150 nan 0.000 0.449 181 K N 0.467 120.961 120.400 0.156 0.000 2.280 181 K HA -0.052 4.266 4.320 -0.003 0.000 0.202 181 K C 1.614 178.269 176.600 0.091 0.000 1.047 181 K CA 1.607 57.971 56.287 0.128 0.000 0.942 181 K CB -0.130 32.451 32.500 0.136 0.000 0.739 181 K HN 0.473 nan 8.250 nan 0.000 0.457 182 K N -2.130 118.322 120.400 0.087 0.000 2.323 182 K HA 0.178 4.496 4.320 -0.003 0.000 0.197 182 K C 0.808 177.443 176.600 0.058 0.000 1.043 182 K CA 0.644 56.971 56.287 0.067 0.000 0.997 182 K CB 0.622 33.162 32.500 0.066 0.000 0.807 182 K HN 0.323 nan 8.250 nan 0.000 0.497 183 G N 1.392 110.231 108.800 0.064 0.000 2.184 183 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.206 183 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.206 183 G C 0.818 175.748 174.900 0.050 0.000 0.995 183 G CA 0.031 45.162 45.100 0.052 0.000 0.651 183 G HN 0.055 nan 8.290 nan 0.000 0.511 184 K N -0.251 120.183 120.400 0.057 0.000 2.025 184 K HA 0.159 4.477 4.320 -0.003 0.000 0.207 184 K C 1.324 177.961 176.600 0.062 0.000 1.049 184 K CA 0.792 57.109 56.287 0.051 0.000 0.933 184 K CB -0.008 32.520 32.500 0.047 0.000 0.714 184 K HN 0.468 nan 8.250 nan 0.000 0.438 185 L N 0.950 122.226 121.223 0.089 0.000 2.334 185 L HA 0.310 4.648 4.340 -0.003 0.000 0.270 185 L C 0.024 176.958 176.870 0.106 0.000 1.018 185 L CA -0.725 54.188 54.840 0.122 0.000 0.811 185 L CB 1.616 43.794 42.059 0.199 0.000 1.271 185 L HN 0.053 nan 8.230 nan 0.000 0.443 186 Q N 2.720 122.564 119.800 0.072 0.000 2.333 186 Q HA 0.282 4.620 4.340 -0.003 0.000 0.265 186 Q C -1.056 174.867 176.000 -0.128 0.000 0.989 186 Q CA -0.722 55.073 55.803 -0.015 0.000 0.842 186 Q CB 1.863 30.586 28.738 -0.025 0.000 1.262 186 Q HN 0.449 nan 8.270 nan 0.000 0.451 187 K N 3.887 124.109 120.400 -0.295 0.000 2.211 187 K HA 0.228 4.546 4.320 -0.003 0.000 0.275 187 K C -1.005 175.313 176.600 -0.470 0.000 1.024 187 K CA -0.246 55.609 56.287 -0.720 0.000 0.887 187 K CB 0.958 32.837 32.500 -1.034 0.000 1.084 187 K HN 0.571 nan 8.250 nan 0.000 0.463 188 E N 2.801 122.722 120.200 -0.464 0.000 2.109 188 E HA 0.258 4.607 4.350 -0.003 0.000 0.278 188 E C -0.537 175.893 176.600 -0.282 0.000 0.954 188 E CA -0.724 55.511 56.400 -0.276 0.000 0.779 188 E CB 1.635 31.220 29.700 -0.192 0.000 1.093 188 E HN 0.720 nan 8.360 nan 0.000 0.401 189 A N 3.027 125.729 122.820 -0.197 0.000 2.448 189 A HA 0.650 4.968 4.320 -0.003 0.000 0.239 189 A C 0.698 178.221 177.584 -0.101 0.000 1.080 189 A CA 0.764 52.716 52.037 -0.142 0.000 0.779 189 A CB 0.355 19.304 19.000 -0.085 0.000 1.026 189 A HN 0.763 nan 8.150 nan 0.000 0.499 190 G N -1.479 107.281 108.800 -0.066 0.000 2.350 190 G HA2 0.518 4.476 3.960 -0.003 0.000 0.282 190 G HA3 0.518 4.476 3.960 -0.003 0.000 0.282 190 G C -0.495 174.396 174.900 -0.014 0.000 1.314 190 G CA 0.298 45.376 45.100 -0.038 0.000 0.915 190 G HN 2.030 nan 8.290 nan 0.000 0.499 191 T N 1.317 115.871 114.554 -0.000 0.000 3.050 191 T HA 0.701 5.050 4.350 -0.003 0.000 0.310 191 T C -2.430 172.283 174.700 0.021 0.000 0.978 191 T CA -0.298 61.813 62.100 0.019 0.000 1.013 191 T CB 1.468 70.346 68.868 0.018 0.000 1.000 191 T HN 0.823 nan 8.240 nan 0.000 0.447 192 P HA 0.559 nan 4.420 nan 0.000 0.279 192 P C -2.923 174.411 177.300 0.056 0.000 1.252 192 P CA -1.606 61.535 63.100 0.068 0.000 0.811 192 P CB 0.054 31.809 31.700 0.092 0.000 1.035 193 P HA 0.082 nan 4.420 nan 0.000 0.267 193 P C -0.580 176.640 177.300 -0.133 0.000 1.201 193 P CA 0.074 63.113 63.100 -0.102 0.000 0.775 193 P CB 0.233 31.843 31.700 -0.149 0.000 0.854 194 L N 3.092 124.126 121.223 -0.315 0.000 2.331 194 L HA 0.540 4.878 4.340 -0.003 0.000 0.275 194 L C -0.886 175.725 176.870 -0.432 0.000 1.022 194 L CA -0.239 54.494 54.840 -0.177 0.000 0.812 194 L CB 0.739 42.743 42.059 -0.091 0.000 1.257 194 L HN 0.434 nan 8.230 nan 0.000 0.435 195 W N 3.344 124.626 121.300 -0.030 0.000 2.839 195 W HA 0.694 5.352 4.660 -0.003 0.000 0.334 195 W C -0.524 175.990 176.519 -0.008 0.000 1.064 195 W CA -0.761 56.559 57.345 -0.042 0.000 1.236 195 W CB 1.399 30.818 29.460 -0.068 0.000 1.405 195 W HN 0.385 nan 8.180 nan 0.000 0.478 196 K N 1.739 122.249 120.400 0.184 0.000 2.512 196 K HA 0.595 4.913 4.320 -0.003 0.000 0.263 196 K C -0.864 175.798 176.600 0.103 0.000 0.966 196 K CA -0.993 55.369 56.287 0.126 0.000 0.851 196 K CB 1.797 34.337 32.500 0.067 0.000 1.395 196 K HN 0.262 nan 8.250 nan 0.000 0.440 197 I N 2.571 123.190 120.570 0.082 0.000 2.587 197 I HA 0.005 4.173 4.170 -0.003 0.000 0.284 197 I C 1.170 177.313 176.117 0.044 0.000 1.134 197 I CA 0.463 61.800 61.300 0.061 0.000 1.410 197 I CB 0.100 38.127 38.000 0.045 0.000 1.392 197 I HN 0.917 nan 8.210 nan 0.000 0.545 198 A N 0.000 122.845 122.820 0.042 0.000 0.000 198 A HA 0.000 4.318 4.320 -0.003 0.000 0.000 198 A CA 0.000 52.053 52.037 0.026 0.000 0.000 198 A CB 0.000 19.017 19.000 0.027 0.000 0.000 198 A HN 0.000 nan 8.150 nan 0.000 0.000