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 1qbj_1_B DATA FIRST_RESID 136 DATA SEQUENCE YQDQEQRILK 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 136 Y C 0.000 175.892 175.900 -0.013 0.000 1.272 136 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 136 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 137 Q N 1.535 121.402 119.800 0.113 0.000 2.167 137 Q HA -0.052 4.278 4.340 -0.017 0.000 0.202 137 Q C 1.262 177.288 176.000 0.043 0.000 0.970 137 Q CA 1.940 57.750 55.803 0.012 0.000 0.855 137 Q CB -0.360 28.375 28.738 -0.005 0.000 0.911 137 Q HN 0.570 nan 8.270 nan 0.000 0.438 138 D N -0.098 120.341 120.400 0.066 0.000 2.182 138 D HA -0.190 4.440 4.640 -0.017 0.000 0.193 138 D C 1.934 178.264 176.300 0.051 0.000 0.999 138 D CA 1.475 55.505 54.000 0.050 0.000 0.850 138 D CB 0.088 40.916 40.800 0.048 0.000 0.994 138 D HN 0.124 nan 8.370 nan 0.000 0.450 139 Q N 0.106 119.948 119.800 0.071 0.000 2.124 139 Q HA -0.163 4.167 4.340 -0.017 0.000 0.202 139 Q C 2.125 178.160 176.000 0.058 0.000 0.977 139 Q CA 0.871 56.706 55.803 0.053 0.000 0.850 139 Q CB -0.281 28.485 28.738 0.045 0.000 0.901 139 Q HN 0.503 nan 8.270 nan 0.000 0.429 140 E N 0.518 120.775 120.200 0.095 0.000 2.118 140 E HA -0.234 4.106 4.350 -0.017 0.000 0.195 140 E C 1.830 178.442 176.600 0.020 0.000 0.992 140 E CA 1.009 57.441 56.400 0.053 0.000 0.804 140 E CB 0.218 29.920 29.700 0.003 0.000 0.741 140 E HN 0.228 nan 8.360 nan 0.000 0.458 141 Q N -0.170 119.642 119.800 0.021 0.000 2.245 141 Q HA -0.006 4.324 4.340 -0.017 0.000 0.201 141 Q C 1.912 177.931 176.000 0.032 0.000 0.955 141 Q CA 0.821 56.635 55.803 0.019 0.000 0.870 141 Q CB 0.221 28.968 28.738 0.014 0.000 0.945 141 Q HN 0.146 nan 8.270 nan 0.000 0.461 142 R N -0.384 120.136 120.500 0.034 0.000 2.075 142 R HA -0.033 4.297 4.340 -0.017 0.000 0.232 142 R C 2.042 178.382 176.300 0.067 0.000 1.126 142 R CA 1.304 57.431 56.100 0.046 0.000 0.963 142 R CB -0.233 30.084 30.300 0.027 0.000 0.858 142 R HN 0.298 nan 8.270 nan 0.000 0.435 143 I N 0.481 121.071 120.570 0.034 0.000 2.353 143 I HA -0.233 3.926 4.170 -0.017 0.000 0.248 143 I C 2.017 178.185 176.117 0.085 0.000 1.119 143 I CA 0.731 62.048 61.300 0.029 0.000 1.417 143 I CB -0.145 37.830 38.000 -0.041 0.000 1.078 143 I HN 0.094 nan 8.210 nan 0.000 0.421 144 L N 1.085 122.343 121.223 0.059 0.000 2.093 144 L HA -0.190 4.139 4.340 -0.017 0.000 0.208 144 L C 2.458 179.373 176.870 0.075 0.000 1.085 144 L CA 1.771 56.647 54.840 0.059 0.000 0.755 144 L CB -0.838 41.241 42.059 0.032 0.000 0.904 144 L HN 0.162 nan 8.230 nan 0.000 0.435 145 K N -1.359 119.089 120.400 0.080 0.000 2.025 145 K HA -0.241 4.069 4.320 -0.017 0.000 0.207 145 K C 2.301 178.956 176.600 0.091 0.000 1.049 145 K CA 1.543 57.872 56.287 0.070 0.000 0.933 145 K CB -0.398 32.140 32.500 0.063 0.000 0.714 145 K HN 0.152 nan 8.250 nan 0.000 0.438 146 F N 1.898 121.848 119.950 -0.001 0.000 2.069 146 F HA -0.185 4.335 4.527 -0.013 0.000 0.298 146 F C 1.729 177.534 175.800 0.008 0.000 1.113 146 F CA 1.568 59.569 58.000 0.001 0.000 1.214 146 F CB -0.228 38.770 39.000 -0.004 0.000 0.978 146 F HN -0.016 nan 8.300 nan 0.000 0.474 147 L N -0.123 121.279 121.223 0.297 0.000 2.191 147 L HA -0.165 4.165 4.340 -0.017 0.000 0.212 147 L C 2.316 179.213 176.870 0.044 0.000 1.103 147 L CA 1.431 56.385 54.840 0.189 0.000 0.769 147 L CB -0.675 41.503 42.059 0.197 0.000 0.908 147 L HN 0.200 nan 8.230 nan 0.000 0.438 148 E N 0.840 121.053 120.200 0.022 0.000 2.051 148 E HA -0.182 4.157 4.350 -0.017 0.000 0.189 148 E C 1.939 178.507 176.600 -0.053 0.000 0.979 148 E CA 1.245 57.642 56.400 -0.006 0.000 0.803 148 E CB 0.007 29.710 29.700 0.005 0.000 0.761 148 E HN 0.391 nan 8.360 nan 0.000 0.451 149 E N -0.147 119.994 120.200 -0.097 0.000 2.265 149 E HA -0.158 4.182 4.350 -0.017 0.000 0.196 149 E C 1.959 178.444 176.600 -0.191 0.000 0.996 149 E CA 0.662 56.977 56.400 -0.142 0.000 0.832 149 E CB -0.078 29.511 29.700 -0.185 0.000 0.756 149 E HN 0.211 nan 8.360 nan 0.000 0.491 150 L N -0.290 120.793 121.223 -0.232 0.000 2.109 150 L HA 0.066 4.395 4.340 -0.017 0.000 0.207 150 L C 0.736 177.551 176.870 -0.092 0.000 1.086 150 L CA 1.503 56.217 54.840 -0.211 0.000 0.760 150 L CB 0.294 42.245 42.059 -0.180 0.000 0.910 150 L HN 0.139 nan 8.230 nan 0.000 0.437 151 G N -0.887 107.879 108.800 -0.057 0.000 3.187 151 G HA2 -0.112 3.838 3.960 -0.017 0.000 0.682 151 G HA3 -0.112 3.838 3.960 -0.017 0.000 0.682 151 G C 0.155 175.053 174.900 -0.004 0.000 1.266 151 G CA -0.137 44.946 45.100 -0.028 0.000 0.902 151 G HN 0.188 nan 8.290 nan 0.000 0.589 152 E N 0.910 121.111 120.200 0.001 0.000 2.171 152 E HA -0.150 4.190 4.350 -0.017 0.000 0.197 152 E C 2.458 179.067 176.600 0.015 0.000 0.997 152 E CA 1.368 57.776 56.400 0.013 0.000 0.810 152 E CB 0.095 29.801 29.700 0.009 0.000 0.738 152 E HN 0.758 nan 8.360 nan 0.000 0.467 153 G N 1.044 109.849 108.800 0.008 0.000 2.511 153 G HA2 -0.125 3.825 3.960 -0.017 0.000 0.217 153 G HA3 -0.125 3.825 3.960 -0.017 0.000 0.217 153 G C 0.568 175.475 174.900 0.012 0.000 1.133 153 G CA 0.070 45.174 45.100 0.007 0.000 0.792 153 G HN 0.007 nan 8.290 nan 0.000 0.539 154 K N 0.618 121.028 120.400 0.016 0.000 2.174 154 K HA 0.687 4.997 4.320 -0.017 0.000 0.275 154 K C -0.087 176.544 176.600 0.051 0.000 1.015 154 K CA -0.054 56.249 56.287 0.027 0.000 0.933 154 K CB 1.775 34.287 32.500 0.020 0.000 1.025 154 K HN 0.153 nan 8.250 nan 0.000 0.463 155 A N 1.204 124.060 122.820 0.060 0.000 2.384 155 A HA 0.803 5.112 4.320 -0.017 0.000 0.312 155 A C -0.576 177.079 177.584 0.117 0.000 1.113 155 A CA -0.512 51.577 52.037 0.087 0.000 0.779 155 A CB 1.812 20.837 19.000 0.042 0.000 1.307 155 A HN 0.563 nan 8.150 nan 0.000 0.436 156 T N -0.583 114.075 114.554 0.173 0.000 2.812 156 T HA 0.698 5.038 4.350 -0.017 0.000 0.294 156 T C -0.002 174.838 174.700 0.234 0.000 1.159 156 T CA 0.308 62.518 62.100 0.185 0.000 1.008 156 T CB 1.407 70.408 68.868 0.222 0.000 1.289 156 T HN 1.350 nan 8.240 nan 0.000 0.514 157 T N 0.046 114.719 114.554 0.198 0.000 2.902 157 T HA 0.653 4.993 4.350 -0.017 0.000 0.280 157 T C 1.562 176.371 174.700 0.183 0.000 0.992 157 T CA -0.053 62.194 62.100 0.245 0.000 1.015 157 T CB 0.962 69.948 68.868 0.197 0.000 1.044 157 T HN 0.693 nan 8.240 nan 0.000 0.520 158 A N -0.167 122.772 122.820 0.198 0.000 1.969 158 A HA -0.076 4.234 4.320 -0.017 0.000 0.218 158 A C 2.227 179.839 177.584 0.047 0.000 1.169 158 A CA 1.482 53.541 52.037 0.037 0.000 0.635 158 A CB -1.365 17.667 19.000 0.053 0.000 0.810 158 A HN 1.094 nan 8.150 nan 0.000 0.445 159 H N -0.704 118.376 119.070 0.017 0.000 2.389 159 H HA -0.157 4.396 4.556 -0.005 0.000 0.299 159 H C 1.810 177.121 175.328 -0.027 0.000 1.081 159 H CA 1.787 57.834 56.048 -0.000 0.000 1.345 159 H CB 0.037 29.814 29.762 0.023 0.000 1.393 159 H HN 0.494 nan 8.280 nan 0.000 0.520 160 D N 0.329 120.685 120.400 -0.072 0.000 2.084 160 D HA -0.126 4.504 4.640 -0.017 0.000 0.196 160 D C 2.354 178.503 176.300 -0.250 0.000 0.985 160 D CA 0.426 54.338 54.000 -0.146 0.000 0.826 160 D CB -0.121 40.670 40.800 -0.015 0.000 0.978 160 D HN 0.216 nan 8.370 nan 0.000 0.456 161 L N 0.638 121.695 121.223 -0.277 0.000 2.079 161 L HA -0.120 4.210 4.340 -0.017 0.000 0.210 161 L C 2.577 179.259 176.870 -0.313 0.000 1.081 161 L CA 1.284 55.865 54.840 -0.433 0.000 0.752 161 L CB -1.580 40.271 42.059 -0.347 0.000 0.896 161 L HN 0.083 nan 8.230 nan 0.000 0.433 162 S N -0.666 114.904 115.700 -0.217 0.000 2.368 162 S HA -0.136 4.323 4.470 -0.017 0.000 0.225 162 S C 2.006 176.503 174.600 -0.173 0.000 1.030 162 S CA 1.431 59.532 58.200 -0.165 0.000 0.999 162 S CB -0.331 62.805 63.200 -0.107 0.000 0.844 162 S HN 0.531 nan 8.310 nan 0.000 0.459 163 G N 0.688 109.355 108.800 -0.223 0.000 2.395 163 G HA2 -0.067 3.883 3.960 -0.017 0.000 0.214 163 G HA3 -0.067 3.883 3.960 -0.017 0.000 0.214 163 G C 1.540 176.358 174.900 -0.137 0.000 1.177 163 G CA 0.642 45.634 45.100 -0.180 0.000 0.794 163 G HN 0.405 nan 8.290 nan 0.000 0.532 164 K N 0.305 120.603 120.400 -0.170 0.000 2.032 164 K HA 0.086 4.396 4.320 -0.017 0.000 0.209 164 K C 2.347 178.888 176.600 -0.099 0.000 1.048 164 K CA 0.891 57.108 56.287 -0.118 0.000 0.927 164 K CB -0.508 31.872 32.500 -0.201 0.000 0.712 164 K HN 0.318 nan 8.250 nan 0.000 0.441 165 L N -1.132 119.989 121.223 -0.169 0.000 2.558 165 L HA 0.160 4.489 4.340 -0.017 0.000 0.225 165 L C 0.920 177.746 176.870 -0.073 0.000 1.128 165 L CA 0.376 55.152 54.840 -0.106 0.000 0.868 165 L CB -0.255 41.718 42.059 -0.143 0.000 1.006 165 L HN 0.445 nan 8.230 nan 0.000 0.454 166 G N 0.965 109.717 108.800 -0.081 0.000 2.221 166 G HA2 -0.245 3.704 3.960 -0.017 0.000 0.265 166 G HA3 -0.245 3.704 3.960 -0.017 0.000 0.265 166 G C 0.105 174.971 174.900 -0.058 0.000 1.041 166 G CA 0.438 45.502 45.100 -0.060 0.000 0.807 166 G HN 0.295 nan 8.290 nan 0.000 0.502 167 T N 0.919 115.429 114.554 -0.074 0.000 2.841 167 T HA 0.564 4.903 4.350 -0.017 0.000 0.283 167 T C -2.478 172.182 174.700 -0.067 0.000 1.000 167 T CA -1.092 60.968 62.100 -0.067 0.000 0.977 167 T CB 2.625 71.449 68.868 -0.073 0.000 0.979 167 T HN -0.005 nan 8.240 nan 0.000 0.446 168 P HA 0.044 nan 4.420 nan 0.000 0.263 168 P C 0.724 177.999 177.300 -0.042 0.000 1.175 168 P CA 0.021 63.097 63.100 -0.040 0.000 0.761 168 P CB 0.640 32.318 31.700 -0.037 0.000 0.794 169 K N 4.129 124.518 120.400 -0.018 0.000 2.147 169 K HA -0.217 4.093 4.320 -0.017 0.000 0.205 169 K C 1.795 178.388 176.600 -0.012 0.000 1.049 169 K CA 1.415 57.699 56.287 -0.006 0.000 0.936 169 K CB -0.072 32.457 32.500 0.048 0.000 0.722 169 K HN 0.258 nan 8.250 nan 0.000 0.446 170 K N 0.696 121.087 120.400 -0.016 0.000 2.044 170 K HA -0.188 4.122 4.320 -0.017 0.000 0.210 170 K C 1.563 178.136 176.600 -0.045 0.000 1.049 170 K CA 1.711 57.984 56.287 -0.025 0.000 0.927 170 K CB 0.085 32.566 32.500 -0.031 0.000 0.713 170 K HN 0.176 nan 8.250 nan 0.000 0.443 171 E N 0.074 120.236 120.200 -0.063 0.000 2.385 171 E HA -0.037 4.303 4.350 -0.017 0.000 0.194 171 E C 1.881 178.426 176.600 -0.092 0.000 1.013 171 E CA 0.060 56.405 56.400 -0.091 0.000 0.866 171 E CB 0.292 29.924 29.700 -0.113 0.000 0.832 171 E HN 0.328 nan 8.360 nan 0.000 0.500 172 I N 1.822 122.339 120.570 -0.090 0.000 2.315 172 I HA -0.221 3.938 4.170 -0.017 0.000 0.248 172 I C 1.866 177.887 176.117 -0.161 0.000 1.117 172 I CA 0.976 62.199 61.300 -0.128 0.000 1.404 172 I CB -0.836 37.083 38.000 -0.135 0.000 1.071 172 I HN 0.077 nan 8.210 nan 0.000 0.419 173 N N 0.790 119.438 118.700 -0.087 0.000 2.270 173 N HA -0.176 4.554 4.740 -0.017 0.000 0.181 173 N C 1.947 177.503 175.510 0.076 0.000 1.016 173 N CA 0.773 53.822 53.050 -0.001 0.000 0.870 173 N CB -0.200 38.364 38.487 0.128 0.000 0.979 173 N HN 0.250 nan 8.380 nan 0.000 0.431 174 R N 1.025 121.527 120.500 0.003 0.000 2.081 174 R HA 0.006 4.336 4.340 -0.017 0.000 0.235 174 R C 1.883 178.223 176.300 0.067 0.000 1.131 174 R CA 1.072 57.179 56.100 0.013 0.000 0.960 174 R CB -0.610 29.639 30.300 -0.086 0.000 0.856 174 R HN -0.047 nan 8.270 nan 0.000 0.436 175 V N 0.732 120.660 119.914 0.025 0.000 2.307 175 V HA -0.189 3.921 4.120 -0.017 0.000 0.245 175 V C 2.358 178.422 176.094 -0.050 0.000 1.045 175 V CA 1.797 64.157 62.300 0.101 0.000 1.024 175 V CB -0.493 31.374 31.823 0.073 0.000 0.651 175 V HN 0.284 nan 8.190 nan 0.000 0.449 176 L N -1.361 119.696 121.223 -0.276 0.000 1.989 176 L HA -0.236 4.094 4.340 -0.017 0.000 0.211 176 L C 2.549 179.087 176.870 -0.552 0.000 1.071 176 L CA 2.061 56.490 54.840 -0.684 0.000 0.749 176 L CB -0.721 40.431 42.059 -1.512 0.000 0.890 176 L HN 0.293 nan 8.230 nan 0.000 0.431 177 Y N -0.876 119.248 120.300 -0.294 0.000 2.274 177 Y HA -0.252 4.286 4.550 -0.019 0.000 0.290 177 Y C 3.036 178.985 175.900 0.082 0.000 1.145 177 Y CA 1.646 59.778 58.100 0.054 0.000 1.203 177 Y CB -0.314 38.208 38.460 0.103 0.000 0.984 177 Y HN 0.149 nan 8.280 nan 0.000 0.533 178 S N -0.065 115.742 115.700 0.178 0.000 2.345 178 S HA -0.151 4.309 4.470 -0.017 0.000 0.220 178 S C 2.020 176.669 174.600 0.081 0.000 1.031 178 S CA 1.093 59.377 58.200 0.140 0.000 0.996 178 S CB -0.523 62.780 63.200 0.171 0.000 0.882 178 S HN 0.436 nan 8.310 nan 0.000 0.445 179 L N 1.052 122.300 121.223 0.042 0.000 2.131 179 L HA -0.086 4.244 4.340 -0.017 0.000 0.210 179 L C 2.837 179.753 176.870 0.076 0.000 1.092 179 L CA 1.149 56.006 54.840 0.028 0.000 0.759 179 L CB -0.595 41.463 42.059 -0.002 0.000 0.903 179 L HN 0.437 nan 8.230 nan 0.000 0.435 180 A N -0.241 122.660 122.820 0.134 0.000 1.929 180 A HA -0.208 4.102 4.320 -0.017 0.000 0.216 180 A C 2.384 180.048 177.584 0.133 0.000 1.176 180 A CA 1.500 53.651 52.037 0.191 0.000 0.628 180 A CB -0.303 18.911 19.000 0.356 0.000 0.816 180 A HN 0.275 nan 8.150 nan 0.000 0.444 181 K N 0.039 120.520 120.400 0.134 0.000 2.097 181 K HA -0.077 4.233 4.320 -0.017 0.000 0.205 181 K C 1.534 178.174 176.600 0.067 0.000 1.050 181 K CA 1.339 57.689 56.287 0.105 0.000 0.938 181 K CB -0.104 32.465 32.500 0.115 0.000 0.718 181 K HN 0.394 nan 8.250 nan 0.000 0.442 182 K N -0.805 119.628 120.400 0.055 0.000 2.525 182 K HA 0.016 4.326 4.320 -0.017 0.000 0.192 182 K C 0.894 177.511 176.600 0.030 0.000 1.029 182 K CA 0.595 56.900 56.287 0.029 0.000 1.029 182 K CB 0.314 32.819 32.500 0.008 0.000 0.814 182 K HN 0.453 nan 8.250 nan 0.000 0.503 183 G N 1.827 110.653 108.800 0.044 0.000 2.184 183 G HA2 -0.339 3.611 3.960 -0.017 0.000 0.264 183 G HA3 -0.339 3.611 3.960 -0.017 0.000 0.264 183 G C 0.795 175.718 174.900 0.037 0.000 0.975 183 G CA 0.656 45.779 45.100 0.038 0.000 0.642 183 G HN 0.324 nan 8.290 nan 0.000 0.536 184 K N -0.696 119.727 120.400 0.038 0.000 2.288 184 K HA 0.281 4.591 4.320 -0.017 0.000 0.201 184 K C 1.107 177.740 176.600 0.054 0.000 1.048 184 K CA 0.621 56.929 56.287 0.035 0.000 0.956 184 K CB 0.196 32.708 32.500 0.021 0.000 0.746 184 K HN 0.428 nan 8.250 nan 0.000 0.461 185 L N 0.494 121.766 121.223 0.082 0.000 2.333 185 L HA 0.323 4.653 4.340 -0.017 0.000 0.263 185 L C -0.697 176.247 176.870 0.123 0.000 1.014 185 L CA -0.915 54.000 54.840 0.125 0.000 0.820 185 L CB 2.237 44.411 42.059 0.192 0.000 1.352 185 L HN -0.062 nan 8.230 nan 0.000 0.421 186 Q N 1.898 121.762 119.800 0.107 0.000 2.333 186 Q HA 0.337 4.667 4.340 -0.017 0.000 0.268 186 Q C -1.085 174.868 176.000 -0.079 0.000 1.007 186 Q CA -0.583 55.232 55.803 0.020 0.000 0.810 186 Q CB 3.061 31.796 28.738 -0.004 0.000 1.264 186 Q HN 0.301 nan 8.270 nan 0.000 0.452 187 K N 2.873 123.123 120.400 -0.250 0.000 2.183 187 K HA 0.207 4.517 4.320 -0.017 0.000 0.274 187 K C -0.812 175.516 176.600 -0.454 0.000 1.009 187 K CA -0.235 55.632 56.287 -0.700 0.000 0.888 187 K CB 0.852 32.736 32.500 -1.026 0.000 1.078 187 K HN 0.536 nan 8.250 nan 0.000 0.459 188 E N 2.744 122.662 120.200 -0.471 0.000 2.109 188 E HA 0.225 4.565 4.350 -0.017 0.000 0.278 188 E C -0.567 175.871 176.600 -0.270 0.000 0.954 188 E CA -0.730 55.505 56.400 -0.276 0.000 0.779 188 E CB 1.529 31.112 29.700 -0.195 0.000 1.093 188 E HN 0.651 nan 8.360 nan 0.000 0.401 189 A N 3.196 125.905 122.820 -0.185 0.000 2.565 189 A HA 0.445 4.755 4.320 -0.017 0.000 0.237 189 A C 0.710 178.232 177.584 -0.104 0.000 1.053 189 A CA 1.016 52.974 52.037 -0.133 0.000 0.755 189 A CB 0.118 19.068 19.000 -0.083 0.000 0.980 189 A HN 0.800 nan 8.150 nan 0.000 0.506 190 G N -0.110 108.643 108.800 -0.079 0.000 2.343 190 G HA2 0.482 4.432 3.960 -0.017 0.000 0.289 190 G HA3 0.482 4.432 3.960 -0.017 0.000 0.289 190 G C -0.860 174.025 174.900 -0.024 0.000 1.295 190 G CA -0.043 45.028 45.100 -0.049 0.000 0.869 190 G HN 1.087 nan 8.290 nan 0.000 0.522 191 T N 2.856 117.404 114.554 -0.009 0.000 3.008 191 T HA 0.617 4.957 4.350 -0.017 0.000 0.328 191 T C -1.881 172.826 174.700 0.012 0.000 1.020 191 T CA -0.504 61.602 62.100 0.010 0.000 1.043 191 T CB 1.387 70.260 68.868 0.009 0.000 1.010 191 T HN 0.731 nan 8.240 nan 0.000 0.466 192 P HA 0.539 nan 4.420 nan 0.000 0.278 192 P C -3.027 174.287 177.300 0.024 0.000 1.258 192 P CA -1.713 61.420 63.100 0.055 0.000 0.811 192 P CB 0.199 31.953 31.700 0.089 0.000 1.063 193 P HA 0.207 nan 4.420 nan 0.000 0.271 193 P C -0.471 176.671 177.300 -0.264 0.000 1.218 193 P CA 0.106 63.091 63.100 -0.191 0.000 0.780 193 P CB 0.425 31.956 31.700 -0.282 0.000 0.901 194 L N 2.617 123.609 121.223 -0.385 0.000 2.322 194 L HA 0.478 4.808 4.340 -0.017 0.000 0.279 194 L C -0.567 176.022 176.870 -0.469 0.000 1.036 194 L CA -0.420 54.273 54.840 -0.245 0.000 0.807 194 L CB 0.899 42.889 42.059 -0.116 0.000 1.226 194 L HN 0.398 nan 8.230 nan 0.000 0.433 195 W N 2.973 124.261 121.300 -0.020 0.000 2.656 195 W HA 0.599 5.251 4.660 -0.014 0.000 0.327 195 W C -0.479 176.043 176.519 0.004 0.000 1.041 195 W CA -0.603 56.724 57.345 -0.030 0.000 1.229 195 W CB 1.698 31.129 29.460 -0.049 0.000 1.397 195 W HN 0.319 nan 8.180 nan 0.000 0.479 196 K N 1.230 121.756 120.400 0.209 0.000 2.522 196 K HA 0.638 4.948 4.320 -0.017 0.000 0.275 196 K C -0.964 175.708 176.600 0.120 0.000 1.006 196 K CA -1.011 55.359 56.287 0.140 0.000 0.890 196 K CB 1.472 34.017 32.500 0.074 0.000 1.475 196 K HN 0.199 nan 8.250 nan 0.000 0.441 197 I N 2.265 122.889 120.570 0.089 0.000 2.598 197 I HA 0.089 4.249 4.170 -0.017 0.000 0.284 197 I C 1.040 177.187 176.117 0.050 0.000 1.140 197 I CA 0.202 61.542 61.300 0.068 0.000 1.420 197 I CB 0.348 38.378 38.000 0.049 0.000 1.387 197 I HN 0.935 nan 8.210 nan 0.000 0.553 198 A N 0.000 122.849 122.820 0.048 0.000 2.254 198 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 198 A CA 0.000 52.056 52.037 0.032 0.000 0.836 198 A CB 0.000 19.020 19.000 0.033 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486