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_A DATA FIRST_RESID 136 DATA SEQUENCE GSHMEQRILK FLEELGEGKA TTAHDLSGKL GTPKKEINRV LYSLAKKGKL DATA SEQUENCE QKEAGTPPLW KIA 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 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 136 G C 0.000 174.509 174.900 -0.652 0.000 0.946 136 G CA 0.000 44.754 45.100 -0.577 0.000 0.502 137 S N -0.630 114.827 115.700 -0.405 0.000 2.631 137 S HA 0.478 4.947 4.470 -0.001 0.000 0.159 137 S C -1.131 173.500 174.600 0.052 0.000 0.896 137 S CA -0.421 57.749 58.200 -0.050 0.000 1.022 137 S CB -0.229 62.963 63.200 -0.013 0.000 1.722 137 S HN 1.205 nan 8.310 nan 0.000 0.520 138 H N 0.866 119.931 119.070 -0.009 0.000 3.151 138 H HA 0.323 4.878 4.556 -0.001 0.000 0.333 138 H C 0.171 175.488 175.328 -0.017 0.000 1.093 138 H CA -0.506 55.535 56.048 -0.012 0.000 1.342 138 H CB 1.853 31.610 29.762 -0.009 0.000 1.983 138 H HN 0.360 nan 8.280 nan 0.000 0.503 139 M N 2.760 122.443 119.600 0.140 0.000 2.460 139 M HA -0.038 4.441 4.480 -0.001 0.000 0.263 139 M C 1.707 178.061 176.300 0.089 0.000 1.071 139 M CA 1.529 56.875 55.300 0.076 0.000 1.096 139 M CB -0.227 32.386 32.600 0.022 0.000 1.408 139 M HN 0.701 nan 8.290 nan 0.000 0.463 140 E N -1.289 119.018 120.200 0.178 0.000 2.072 140 E HA -0.177 4.173 4.350 -0.001 0.000 0.190 140 E C 1.876 178.472 176.600 -0.007 0.000 0.982 140 E CA 1.292 57.708 56.400 0.026 0.000 0.803 140 E CB 0.186 29.809 29.700 -0.127 0.000 0.755 140 E HN 0.537 nan 8.360 nan 0.000 0.453 141 Q N -0.136 119.675 119.800 0.018 0.000 2.123 141 Q HA -0.050 4.289 4.340 -0.001 0.000 0.199 141 Q C 2.191 178.209 176.000 0.029 0.000 0.966 141 Q CA 1.249 57.060 55.803 0.014 0.000 0.845 141 Q CB -0.355 28.399 28.738 0.027 0.000 0.907 141 Q HN 0.374 nan 8.270 nan 0.000 0.439 142 R N 0.191 120.714 120.500 0.039 0.000 2.091 142 R HA -0.029 4.311 4.340 -0.001 0.000 0.238 142 R C 2.401 178.731 176.300 0.051 0.000 1.136 142 R CA 1.746 57.871 56.100 0.042 0.000 0.959 142 R CB -0.575 29.741 30.300 0.027 0.000 0.856 142 R HN 0.380 nan 8.270 nan 0.000 0.437 143 I N 0.990 121.571 120.570 0.018 0.000 2.202 143 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 143 I C 2.240 178.393 176.117 0.060 0.000 1.091 143 I CA 1.260 62.565 61.300 0.009 0.000 1.368 143 I CB -0.322 37.640 38.000 -0.062 0.000 1.058 143 I HN 0.147 nan 8.210 nan 0.000 0.410 144 L N 0.504 121.748 121.223 0.036 0.000 2.187 144 L HA -0.237 4.102 4.340 -0.001 0.000 0.213 144 L C 2.501 179.407 176.870 0.059 0.000 1.100 144 L CA 1.454 56.318 54.840 0.041 0.000 0.765 144 L CB -0.550 41.519 42.059 0.016 0.000 0.904 144 L HN 0.249 nan 8.230 nan 0.000 0.437 145 K N -0.629 119.814 120.400 0.071 0.000 2.021 145 K HA -0.138 4.182 4.320 -0.001 0.000 0.205 145 K C 2.058 178.710 176.600 0.087 0.000 1.047 145 K CA 1.114 57.439 56.287 0.064 0.000 0.943 145 K CB -0.262 32.272 32.500 0.058 0.000 0.725 145 K HN 0.025 nan 8.250 nan 0.000 0.439 146 F N 2.117 122.062 119.950 -0.008 0.000 2.154 146 F HA -0.220 4.307 4.527 -0.001 0.000 0.301 146 F C 1.684 177.485 175.800 0.001 0.000 1.087 146 F CA 1.408 59.404 58.000 -0.007 0.000 1.274 146 F CB -0.033 38.959 39.000 -0.014 0.000 1.009 146 F HN -0.064 nan 8.300 nan 0.000 0.485 147 L N -0.599 120.756 121.223 0.221 0.000 2.131 147 L HA -0.115 4.225 4.340 -0.001 0.000 0.206 147 L C 2.309 179.200 176.870 0.036 0.000 1.087 147 L CA 1.151 56.075 54.840 0.139 0.000 0.767 147 L CB -0.685 41.460 42.059 0.143 0.000 0.917 147 L HN 0.084 nan 8.230 nan 0.000 0.441 148 E N 0.361 120.575 120.200 0.024 0.000 2.051 148 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 148 E C 2.039 178.616 176.600 -0.040 0.000 0.991 148 E CA 1.261 57.660 56.400 -0.003 0.000 0.799 148 E CB -0.001 29.701 29.700 0.003 0.000 0.748 148 E HN 0.489 nan 8.360 nan 0.000 0.449 149 E N 0.429 120.583 120.200 -0.077 0.000 2.153 149 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 149 E C 1.998 178.503 176.600 -0.157 0.000 0.988 149 E CA 0.437 56.762 56.400 -0.124 0.000 0.811 149 E CB 0.000 29.596 29.700 -0.174 0.000 0.746 149 E HN 0.096 nan 8.360 nan 0.000 0.466 150 L N 0.049 121.162 121.223 -0.184 0.000 2.201 150 L HA 0.050 4.390 4.340 -0.001 0.000 0.212 150 L C 0.700 177.529 176.870 -0.068 0.000 1.105 150 L CA 1.617 56.364 54.840 -0.154 0.000 0.775 150 L CB -0.202 41.788 42.059 -0.116 0.000 0.913 150 L HN 0.145 nan 8.230 nan 0.000 0.440 151 G N 0.166 108.939 108.800 -0.044 0.000 2.907 151 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.686 151 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.686 151 G C -0.706 174.192 174.900 -0.003 0.000 1.115 151 G CA -0.719 44.367 45.100 -0.022 0.000 0.760 151 G HN 0.116 nan 8.290 nan 0.000 0.620 152 E N 0.464 120.665 120.200 0.001 0.000 2.529 152 E HA 0.377 4.726 4.350 -0.001 0.000 0.259 152 E C 1.490 178.095 176.600 0.009 0.000 0.966 152 E CA 1.592 57.997 56.400 0.009 0.000 0.937 152 E CB 0.759 30.462 29.700 0.006 0.000 0.923 152 E HN 2.233 nan 8.360 nan 0.000 0.468 153 G N 2.413 111.222 108.800 0.015 0.000 2.195 153 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.246 153 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.246 153 G C 0.340 175.251 174.900 0.017 0.000 0.984 153 G CA 0.478 45.586 45.100 0.012 0.000 0.633 153 G HN 0.389 nan 8.290 nan 0.000 0.525 154 K N 1.078 121.493 120.400 0.025 0.000 2.206 154 K HA 0.832 5.151 4.320 -0.001 0.000 0.264 154 K C 0.318 176.956 176.600 0.062 0.000 0.967 154 K CA 0.324 56.631 56.287 0.035 0.000 0.844 154 K CB 1.303 33.818 32.500 0.025 0.000 1.099 154 K HN 0.725 nan 8.250 nan 0.000 0.441 155 A N 2.092 124.954 122.820 0.069 0.000 2.288 155 A HA 0.812 5.131 4.320 -0.001 0.000 0.328 155 A C -0.594 177.071 177.584 0.136 0.000 1.123 155 A CA -0.443 51.654 52.037 0.100 0.000 0.861 155 A CB 1.490 20.527 19.000 0.062 0.000 1.272 155 A HN 0.669 nan 8.150 nan 0.000 0.490 156 T N -1.002 113.660 114.554 0.180 0.000 2.802 156 T HA 0.604 4.954 4.350 -0.001 0.000 0.311 156 T C -0.391 174.440 174.700 0.218 0.000 1.405 156 T CA 0.208 62.421 62.100 0.189 0.000 1.016 156 T CB 1.234 70.239 68.868 0.228 0.000 1.352 156 T HN 1.433 nan 8.240 nan 0.000 0.498 157 T N 0.566 115.225 114.554 0.175 0.000 2.934 157 T HA 0.689 5.038 4.350 -0.001 0.000 0.283 157 T C 1.678 176.443 174.700 0.109 0.000 1.005 157 T CA -0.065 62.158 62.100 0.205 0.000 1.041 157 T CB 1.154 70.130 68.868 0.180 0.000 1.042 157 T HN 0.794 nan 8.240 nan 0.000 0.505 158 A N 0.544 123.428 122.820 0.105 0.000 1.933 158 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 158 A C 2.137 179.713 177.584 -0.013 0.000 1.175 158 A CA 2.161 54.174 52.037 -0.041 0.000 0.628 158 A CB -1.571 17.410 19.000 -0.032 0.000 0.814 158 A HN 1.135 nan 8.150 nan 0.000 0.444 159 H N -0.311 118.751 119.070 -0.014 0.000 2.387 159 H HA -0.158 4.398 4.556 -0.001 0.000 0.299 159 H C 1.789 177.091 175.328 -0.044 0.000 1.099 159 H CA 2.000 58.037 56.048 -0.018 0.000 1.315 159 H CB -0.101 29.667 29.762 0.010 0.000 1.380 159 H HN 0.442 nan 8.280 nan 0.000 0.513 160 D N -0.473 119.883 120.400 -0.074 0.000 2.103 160 D HA -0.109 4.531 4.640 -0.001 0.000 0.199 160 D C 1.986 178.116 176.300 -0.284 0.000 0.978 160 D CA 0.640 54.554 54.000 -0.144 0.000 0.829 160 D CB -0.103 40.694 40.800 -0.005 0.000 0.981 160 D HN 0.310 nan 8.370 nan 0.000 0.464 161 L N 0.453 121.477 121.223 -0.332 0.000 2.131 161 L HA -0.065 4.275 4.340 -0.001 0.000 0.210 161 L C 2.544 179.216 176.870 -0.330 0.000 1.092 161 L CA 1.046 55.600 54.840 -0.476 0.000 0.759 161 L CB -1.304 40.501 42.059 -0.424 0.000 0.903 161 L HN 0.005 nan 8.230 nan 0.000 0.435 162 S N -0.336 115.212 115.700 -0.253 0.000 2.351 162 S HA -0.168 4.302 4.470 -0.001 0.000 0.220 162 S C 2.090 176.575 174.600 -0.192 0.000 1.035 162 S CA 1.568 59.650 58.200 -0.196 0.000 1.031 162 S CB -0.641 62.461 63.200 -0.163 0.000 0.928 162 S HN 0.490 nan 8.310 nan 0.000 0.433 163 G N 0.462 109.119 108.800 -0.238 0.000 2.471 163 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.219 163 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.219 163 G C 1.516 176.339 174.900 -0.127 0.000 1.125 163 G CA 0.474 45.466 45.100 -0.180 0.000 0.775 163 G HN 0.561 nan 8.290 nan 0.000 0.548 164 K N -0.533 119.775 120.400 -0.154 0.000 2.323 164 K HA 0.298 4.618 4.320 -0.001 0.000 0.197 164 K C 1.660 178.211 176.600 -0.081 0.000 1.043 164 K CA 0.040 56.271 56.287 -0.093 0.000 0.997 164 K CB 0.171 32.619 32.500 -0.087 0.000 0.807 164 K HN 0.250 nan 8.250 nan 0.000 0.497 165 L N 0.240 121.384 121.223 -0.133 0.000 2.667 165 L HA 0.196 4.535 4.340 -0.001 0.000 0.232 165 L C 0.818 177.645 176.870 -0.070 0.000 1.138 165 L CA -0.034 54.750 54.840 -0.093 0.000 0.921 165 L CB 0.191 42.174 42.059 -0.127 0.000 1.180 165 L HN 0.326 nan 8.230 nan 0.000 0.487 166 G N 0.823 109.581 108.800 -0.071 0.000 2.212 166 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.267 166 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.267 166 G C 0.283 175.150 174.900 -0.056 0.000 1.002 166 G CA 0.827 45.894 45.100 -0.055 0.000 0.729 166 G HN 0.346 nan 8.290 nan 0.000 0.517 167 T N 1.704 116.215 114.554 -0.072 0.000 2.797 167 T HA 0.542 4.892 4.350 -0.001 0.000 0.279 167 T C -2.296 172.364 174.700 -0.067 0.000 0.991 167 T CA -1.096 60.966 62.100 -0.065 0.000 0.979 167 T CB 2.380 71.206 68.868 -0.070 0.000 0.943 167 T HN -0.015 nan 8.240 nan 0.000 0.444 168 P HA 0.038 nan 4.420 nan 0.000 0.265 168 P C 0.820 178.096 177.300 -0.040 0.000 1.187 168 P CA -0.101 62.976 63.100 -0.037 0.000 0.766 168 P CB 0.624 32.309 31.700 -0.025 0.000 0.820 169 K N 3.016 123.400 120.400 -0.026 0.000 2.360 169 K HA -0.210 4.110 4.320 -0.001 0.000 0.201 169 K C 2.024 178.619 176.600 -0.009 0.000 1.046 169 K CA 1.755 58.031 56.287 -0.018 0.000 0.945 169 K CB -0.187 32.329 32.500 0.028 0.000 0.750 169 K HN 0.340 nan 8.250 nan 0.000 0.464 170 K N 1.113 121.510 120.400 -0.005 0.000 2.001 170 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 170 K C 1.860 178.454 176.600 -0.010 0.000 1.048 170 K CA 1.890 58.177 56.287 -0.000 0.000 0.932 170 K CB -0.706 31.793 32.500 -0.002 0.000 0.715 170 K HN 0.249 nan 8.250 nan 0.000 0.437 171 E N 0.343 120.529 120.200 -0.023 0.000 2.150 171 E HA -0.007 4.343 4.350 -0.001 0.000 0.193 171 E C 1.985 178.556 176.600 -0.048 0.000 0.985 171 E CA 0.819 57.201 56.400 -0.030 0.000 0.814 171 E CB -0.039 29.640 29.700 -0.035 0.000 0.752 171 E HN 0.461 nan 8.360 nan 0.000 0.466 172 I N 1.300 121.828 120.570 -0.070 0.000 2.179 172 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 172 I C 1.675 177.698 176.117 -0.156 0.000 1.088 172 I CA 1.279 62.505 61.300 -0.125 0.000 1.357 172 I CB -0.946 36.967 38.000 -0.145 0.000 1.051 172 I HN 0.168 nan 8.210 nan 0.000 0.409 173 N N 1.153 119.805 118.700 -0.080 0.000 2.188 173 N HA -0.185 4.555 4.740 -0.001 0.000 0.184 173 N C 1.888 177.467 175.510 0.116 0.000 1.018 173 N CA 1.100 54.151 53.050 0.002 0.000 0.858 173 N CB -0.323 38.260 38.487 0.159 0.000 0.989 173 N HN 0.507 nan 8.380 nan 0.000 0.426 174 R N 0.152 120.686 120.500 0.057 0.000 2.148 174 R HA 0.056 4.395 4.340 -0.001 0.000 0.223 174 R C 1.465 177.791 176.300 0.043 0.000 1.088 174 R CA 0.943 57.083 56.100 0.067 0.000 0.985 174 R CB -0.330 29.986 30.300 0.025 0.000 0.880 174 R HN -0.056 nan 8.270 nan 0.000 0.451 175 V N 1.285 121.184 119.914 -0.025 0.000 2.500 175 V HA -0.071 4.049 4.120 -0.001 0.000 0.243 175 V C 2.378 178.393 176.094 -0.130 0.000 1.039 175 V CA 1.011 63.282 62.300 -0.048 0.000 1.053 175 V CB -0.305 31.486 31.823 -0.053 0.000 0.695 175 V HN 0.235 nan 8.190 nan 0.000 0.463 176 L N -1.061 119.979 121.223 -0.306 0.000 2.012 176 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 176 L C 2.497 179.082 176.870 -0.476 0.000 1.073 176 L CA 2.101 56.537 54.840 -0.674 0.000 0.748 176 L CB -0.627 40.560 42.059 -1.454 0.000 0.891 176 L HN 0.319 nan 8.230 nan 0.000 0.431 177 Y N -1.357 118.831 120.300 -0.187 0.000 2.373 177 Y HA -0.199 4.350 4.550 -0.001 0.000 0.293 177 Y C 2.959 178.896 175.900 0.062 0.000 1.129 177 Y CA 1.345 59.498 58.100 0.087 0.000 1.226 177 Y CB -0.189 38.340 38.460 0.116 0.000 1.000 177 Y HN 0.139 nan 8.280 nan 0.000 0.549 178 S N -0.012 115.768 115.700 0.134 0.000 2.368 178 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 178 S C 1.938 176.573 174.600 0.058 0.000 1.029 178 S CA 1.005 59.256 58.200 0.085 0.000 0.988 178 S CB -0.417 62.813 63.200 0.051 0.000 0.838 178 S HN 0.457 nan 8.310 nan 0.000 0.462 179 L N 1.014 122.251 121.223 0.023 0.000 2.201 179 L HA -0.010 4.330 4.340 -0.001 0.000 0.212 179 L C 2.822 179.736 176.870 0.074 0.000 1.105 179 L CA 1.016 55.869 54.840 0.022 0.000 0.775 179 L CB -0.531 41.519 42.059 -0.015 0.000 0.913 179 L HN 0.413 nan 8.230 nan 0.000 0.440 180 A N -0.530 122.367 122.820 0.130 0.000 1.929 180 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 180 A C 2.129 179.787 177.584 0.124 0.000 1.176 180 A CA 1.119 53.260 52.037 0.172 0.000 0.628 180 A CB -0.170 18.996 19.000 0.277 0.000 0.816 180 A HN 0.127 nan 8.150 nan 0.000 0.444 181 K N 0.198 120.671 120.400 0.121 0.000 2.504 181 K HA 0.012 4.332 4.320 -0.001 0.000 0.195 181 K C 0.712 177.348 176.600 0.059 0.000 1.036 181 K CA 0.823 57.164 56.287 0.090 0.000 0.984 181 K CB -0.043 32.511 32.500 0.089 0.000 0.788 181 K HN 0.550 nan 8.250 nan 0.000 0.488 182 K N -0.721 119.711 120.400 0.053 0.000 2.387 182 K HA 0.131 4.451 4.320 -0.001 0.000 0.203 182 K C 0.692 177.311 176.600 0.032 0.000 1.030 182 K CA 0.362 56.669 56.287 0.033 0.000 1.099 182 K CB 0.895 33.406 32.500 0.019 0.000 0.863 182 K HN 0.140 nan 8.250 nan 0.000 0.529 183 G N 2.437 111.263 108.800 0.043 0.000 2.175 183 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.265 183 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.265 183 G C 0.809 175.730 174.900 0.036 0.000 0.979 183 G CA 0.964 46.086 45.100 0.037 0.000 0.663 183 G HN 0.350 nan 8.290 nan 0.000 0.533 184 K N -0.986 119.437 120.400 0.038 0.000 2.296 184 K HA 0.338 4.658 4.320 -0.001 0.000 0.200 184 K C 1.125 177.756 176.600 0.052 0.000 1.048 184 K CA 0.505 56.812 56.287 0.033 0.000 0.966 184 K CB 0.261 32.772 32.500 0.019 0.000 0.754 184 K HN 0.415 nan 8.250 nan 0.000 0.466 185 L N 0.639 121.910 121.223 0.080 0.000 2.333 185 L HA 0.331 4.670 4.340 -0.001 0.000 0.263 185 L C -0.875 176.064 176.870 0.114 0.000 1.014 185 L CA -0.937 53.978 54.840 0.125 0.000 0.820 185 L CB 2.257 44.437 42.059 0.201 0.000 1.352 185 L HN -0.038 nan 8.230 nan 0.000 0.421 186 Q N 1.916 121.770 119.800 0.091 0.000 2.321 186 Q HA 0.372 4.712 4.340 -0.001 0.000 0.270 186 Q C -1.216 174.700 176.000 -0.140 0.000 1.032 186 Q CA -0.695 55.103 55.803 -0.009 0.000 0.784 186 Q CB 3.270 31.998 28.738 -0.017 0.000 1.264 186 Q HN 0.310 nan 8.270 nan 0.000 0.448 187 K N 2.421 122.625 120.400 -0.327 0.000 2.159 187 K HA 0.262 4.582 4.320 -0.001 0.000 0.266 187 K C -0.902 175.431 176.600 -0.444 0.000 0.975 187 K CA -0.323 55.532 56.287 -0.721 0.000 0.865 187 K CB 0.970 32.813 32.500 -1.095 0.000 1.087 187 K HN 0.544 nan 8.250 nan 0.000 0.446 188 E N 2.729 122.664 120.200 -0.441 0.000 2.092 188 E HA 0.250 4.599 4.350 -0.001 0.000 0.271 188 E C -0.537 175.918 176.600 -0.241 0.000 0.919 188 E CA -0.732 55.514 56.400 -0.257 0.000 0.760 188 E CB 1.542 31.136 29.700 -0.176 0.000 1.106 188 E HN 0.687 nan 8.360 nan 0.000 0.408 189 A N 3.262 125.979 122.820 -0.172 0.000 2.583 189 A HA 0.478 4.798 4.320 -0.001 0.000 0.231 189 A C 0.786 178.319 177.584 -0.084 0.000 1.065 189 A CA 0.955 52.922 52.037 -0.117 0.000 0.760 189 A CB 0.167 19.125 19.000 -0.071 0.000 1.001 189 A HN 0.793 nan 8.150 nan 0.000 0.509 190 G N -0.757 108.011 108.800 -0.053 0.000 2.356 190 G HA2 0.547 4.506 3.960 -0.001 0.000 0.288 190 G HA3 0.547 4.506 3.960 -0.001 0.000 0.288 190 G C -0.540 174.358 174.900 -0.005 0.000 1.302 190 G CA 0.194 45.277 45.100 -0.029 0.000 0.887 190 G HN 2.035 nan 8.290 nan 0.000 0.521 191 T N 0.391 114.947 114.554 0.003 0.000 3.038 191 T HA 0.703 5.052 4.350 -0.001 0.000 0.344 191 T C -2.240 172.470 174.700 0.017 0.000 1.054 191 T CA -0.803 61.308 62.100 0.017 0.000 1.092 191 T CB 1.221 70.097 68.868 0.012 0.000 1.031 191 T HN 0.574 nan 8.240 nan 0.000 0.482 192 P HA 0.581 nan 4.420 nan 0.000 0.279 192 P C -2.832 174.494 177.300 0.044 0.000 1.276 192 P CA -1.755 61.383 63.100 0.062 0.000 0.801 192 P CB -0.253 31.503 31.700 0.094 0.000 1.127 193 P HA 0.242 nan 4.420 nan 0.000 0.275 193 P C -0.827 176.404 177.300 -0.115 0.000 1.228 193 P CA -0.014 63.030 63.100 -0.094 0.000 0.786 193 P CB 0.472 32.079 31.700 -0.154 0.000 0.927 194 L N 2.272 123.342 121.223 -0.255 0.000 2.325 194 L HA 0.517 4.857 4.340 -0.001 0.000 0.278 194 L C -0.619 176.053 176.870 -0.330 0.000 1.023 194 L CA -0.487 54.272 54.840 -0.134 0.000 0.811 194 L CB 1.021 43.046 42.059 -0.056 0.000 1.249 194 L HN 0.374 nan 8.230 nan 0.000 0.431 195 W N 2.930 124.214 121.300 -0.026 0.000 2.702 195 W HA 0.664 5.325 4.660 0.001 0.000 0.331 195 W C -0.422 176.094 176.519 -0.006 0.000 1.049 195 W CA -0.587 56.735 57.345 -0.038 0.000 1.230 195 W CB 1.640 31.060 29.460 -0.067 0.000 1.408 195 W HN 0.328 nan 8.180 nan 0.000 0.492 196 K N 0.767 121.282 120.400 0.192 0.000 2.548 196 K HA 0.531 4.851 4.320 -0.001 0.000 0.282 196 K C -0.142 176.520 176.600 0.103 0.000 1.006 196 K CA -0.829 55.534 56.287 0.127 0.000 0.892 196 K CB 1.308 33.851 32.500 0.071 0.000 1.499 196 K HN 0.209 nan 8.250 nan 0.000 0.433 197 I N 0.733 121.350 120.570 0.077 0.000 2.235 197 I HA -0.025 4.145 4.170 -0.001 0.000 0.241 197 I C 1.269 177.409 176.117 0.039 0.000 1.085 197 I CA 1.871 63.206 61.300 0.057 0.000 1.378 197 I CB -1.688 36.339 38.000 0.044 0.000 1.076 197 I HN 1.040 nan 8.210 nan 0.000 0.415 198 A N 0.000 122.837 122.820 0.029 0.000 2.254 198 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 198 A CA 0.000 52.047 52.037 0.017 0.000 0.836 198 A CB 0.000 19.007 19.000 0.011 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486