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 3p7j_1_B DATA FIRST_RESID 141 DATA SEQUENCE TGFDRGLEAE KILGASDNNG RLTFLIQFKG VDQAEMVPSS VANEKIPRMV DATA SEQUENCE IHFYEERLSW Y 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 141 T HA 0.000 nan 4.350 nan 0.000 0.228 141 T C 0.000 174.616 174.700 -0.140 0.000 1.109 141 T CA 0.000 62.115 62.100 0.025 0.000 1.349 141 T CB 0.000 68.991 68.868 0.205 0.000 0.612 142 G N -0.288 108.243 108.800 -0.448 0.000 2.448 142 G HA2 0.020 3.995 3.960 0.026 0.000 0.219 142 G HA3 0.020 3.995 3.960 0.026 0.000 0.219 142 G C 0.959 175.380 174.900 -0.799 0.000 1.127 142 G CA 0.562 45.035 45.100 -1.045 0.000 0.766 142 G HN 0.576 nan 8.290 nan 0.000 0.552 143 F N 1.554 121.352 119.950 -0.254 0.000 2.216 143 F HA 0.009 4.549 4.527 0.023 0.000 0.300 143 F C 2.294 178.053 175.800 -0.069 0.000 1.085 143 F CA 1.015 58.982 58.000 -0.055 0.000 1.326 143 F CB -0.110 38.932 39.000 0.070 0.000 1.027 143 F HN 0.114 nan 8.300 nan 0.000 0.497 144 D N 0.019 120.470 120.400 0.084 0.000 2.264 144 D HA -0.098 4.557 4.640 0.026 0.000 0.208 144 D C 1.578 177.865 176.300 -0.021 0.000 0.966 144 D CA 0.859 54.878 54.000 0.032 0.000 0.864 144 D CB -0.234 40.575 40.800 0.015 0.000 0.933 144 D HN 0.383 nan 8.370 nan 0.000 0.499 145 R N -0.321 120.128 120.500 -0.085 0.000 2.466 145 R HA 0.289 4.644 4.340 0.026 0.000 0.279 145 R C 1.171 177.417 176.300 -0.090 0.000 0.976 145 R CA 0.321 56.361 56.100 -0.099 0.000 1.081 145 R CB 0.707 30.918 30.300 -0.149 0.000 1.215 145 R HN 0.029 nan 8.270 nan 0.000 0.546 146 G N 1.537 110.305 108.800 -0.053 0.000 2.184 146 G HA2 -0.294 3.681 3.960 0.026 0.000 0.264 146 G HA3 -0.294 3.681 3.960 0.026 0.000 0.264 146 G C 0.239 175.118 174.900 -0.034 0.000 0.975 146 G CA -0.038 45.051 45.100 -0.019 0.000 0.642 146 G HN 0.198 nan 8.290 nan 0.000 0.536 147 L N 0.318 121.458 121.223 -0.138 0.000 2.452 147 L HA 0.479 4.834 4.340 0.026 0.000 0.267 147 L C 0.849 177.741 176.870 0.036 0.000 1.188 147 L CA -0.148 54.602 54.840 -0.149 0.000 0.821 147 L CB 0.714 42.502 42.059 -0.453 0.000 1.102 147 L HN 0.263 nan 8.230 nan 0.000 0.470 148 E N 1.340 121.630 120.200 0.150 0.000 2.151 148 E HA 0.443 4.808 4.350 0.026 0.000 0.275 148 E C -0.771 175.969 176.600 0.234 0.000 0.936 148 E CA -0.930 55.587 56.400 0.196 0.000 0.777 148 E CB 1.617 31.381 29.700 0.106 0.000 1.108 148 E HN 0.667 nan 8.360 nan 0.000 0.401 149 A N 4.108 126.998 122.820 0.116 0.000 2.524 149 A HA -0.013 4.323 4.320 0.026 0.000 0.250 149 A C 0.768 178.272 177.584 -0.133 0.000 1.078 149 A CA 0.308 52.197 52.037 -0.246 0.000 0.761 149 A CB 0.371 19.255 19.000 -0.193 0.000 1.012 149 A HN 0.951 nan 8.150 nan 0.000 0.500 150 E N 1.823 121.910 120.200 -0.190 0.000 2.162 150 E HA 0.136 4.502 4.350 0.026 0.000 0.193 150 E C 0.438 176.964 176.600 -0.124 0.000 0.953 150 E CA 0.661 56.994 56.400 -0.113 0.000 0.849 150 E CB 0.136 29.784 29.700 -0.086 0.000 0.810 150 E HN 0.649 nan 8.360 nan 0.000 0.470 151 K N 0.150 120.437 120.400 -0.187 0.000 2.572 151 K HA 0.311 4.646 4.320 0.026 0.000 0.263 151 K C -1.704 174.754 176.600 -0.236 0.000 0.932 151 K CA -0.511 55.684 56.287 -0.153 0.000 0.838 151 K CB 1.304 33.750 32.500 -0.090 0.000 1.366 151 K HN -0.028 nan 8.250 nan 0.000 0.425 152 I N 5.929 126.350 120.570 -0.248 0.000 2.325 152 I HA 0.133 4.318 4.170 0.026 0.000 0.291 152 I C 0.956 176.933 176.117 -0.234 0.000 1.019 152 I CA -0.344 60.718 61.300 -0.398 0.000 1.302 152 I CB 1.002 38.533 38.000 -0.781 0.000 1.401 152 I HN 0.591 nan 8.210 nan 0.000 0.485 153 L N 5.751 126.870 121.223 -0.174 0.000 2.354 153 L HA 0.376 4.731 4.340 0.026 0.000 0.212 153 L C 0.998 177.892 176.870 0.040 0.000 1.091 153 L CA 0.103 54.922 54.840 -0.035 0.000 0.828 153 L CB -0.056 41.982 42.059 -0.035 0.000 0.973 153 L HN 0.777 nan 8.230 nan 0.000 0.461 154 G N -0.805 107.972 108.800 -0.038 0.000 2.451 154 G HA2 0.630 4.605 3.960 0.026 0.000 0.292 154 G HA3 0.630 4.605 3.960 0.026 0.000 0.292 154 G C -2.193 172.733 174.900 0.042 0.000 1.427 154 G CA 0.086 45.241 45.100 0.093 0.000 0.792 154 G HN 0.010 nan 8.290 nan 0.000 0.498 155 A N -0.611 122.295 122.820 0.143 0.000 2.449 155 A HA 0.911 5.246 4.320 0.026 0.000 0.302 155 A C -0.523 177.068 177.584 0.012 0.000 1.048 155 A CA -0.140 51.910 52.037 0.022 0.000 0.708 155 A CB 1.983 21.077 19.000 0.156 0.000 1.274 155 A HN 1.808 nan 8.150 nan 0.000 0.410 156 S N 0.661 116.317 115.700 -0.073 0.000 2.557 156 S HA 0.525 5.010 4.470 0.026 0.000 0.291 156 S C -1.576 172.989 174.600 -0.058 0.000 1.116 156 S CA -0.451 57.729 58.200 -0.034 0.000 0.992 156 S CB 1.270 64.455 63.200 -0.024 0.000 1.028 156 S HN 0.766 nan 8.310 nan 0.000 0.484 157 D N 2.808 123.193 120.400 -0.025 0.000 2.232 157 D HA 0.375 5.031 4.640 0.026 0.000 0.242 157 D C -0.580 175.709 176.300 -0.019 0.000 1.093 157 D CA -0.215 53.769 54.000 -0.027 0.000 0.845 157 D CB 0.647 41.442 40.800 -0.007 0.000 1.124 157 D HN 0.376 nan 8.370 nan 0.000 0.467 158 N N 3.340 122.027 118.700 -0.023 0.000 2.564 158 N HA 0.193 4.949 4.740 0.026 0.000 0.248 158 N C -1.005 174.498 175.510 -0.011 0.000 0.986 158 N CA -0.484 52.558 53.050 -0.013 0.000 0.921 158 N CB 0.046 38.525 38.487 -0.013 0.000 1.136 158 N HN 0.501 nan 8.380 nan 0.000 0.509 159 N N 2.587 121.282 118.700 -0.007 0.000 2.707 159 N HA -0.215 4.541 4.740 0.026 0.000 0.253 159 N C 0.756 176.262 175.510 -0.007 0.000 0.998 159 N CA 1.411 54.458 53.050 -0.005 0.000 0.751 159 N CB -1.098 37.386 38.487 -0.004 0.000 0.920 159 N HN 0.906 nan 8.380 nan 0.000 0.539 160 G N -1.815 106.980 108.800 -0.008 0.000 2.176 160 G HA2 -0.337 3.639 3.960 0.026 0.000 0.253 160 G HA3 -0.337 3.639 3.960 0.026 0.000 0.253 160 G C -0.071 174.820 174.900 -0.014 0.000 0.979 160 G CA 0.083 45.177 45.100 -0.009 0.000 0.641 160 G HN 0.334 nan 8.290 nan 0.000 0.530 161 R N -0.196 120.292 120.500 -0.020 0.000 2.310 161 R HA 0.673 5.029 4.340 0.026 0.000 0.324 161 R C -0.434 175.835 176.300 -0.052 0.000 0.955 161 R CA -1.226 54.857 56.100 -0.028 0.000 0.830 161 R CB 1.016 31.305 30.300 -0.020 0.000 1.154 161 R HN 0.284 nan 8.270 nan 0.000 0.458 162 L N 1.942 123.117 121.223 -0.081 0.000 2.295 162 L HA 0.534 4.890 4.340 0.026 0.000 0.285 162 L C -0.448 176.282 176.870 -0.233 0.000 1.035 162 L CA 0.313 55.054 54.840 -0.166 0.000 0.806 162 L CB 1.882 43.828 42.059 -0.189 0.000 1.214 162 L HN 0.505 nan 8.230 nan 0.000 0.426 163 T N 4.572 118.961 114.554 -0.274 0.000 2.861 163 T HA 0.545 4.910 4.350 0.026 0.000 0.287 163 T C -0.934 173.566 174.700 -0.333 0.000 1.003 163 T CA -0.154 61.815 62.100 -0.218 0.000 0.977 163 T CB 0.717 69.539 68.868 -0.077 0.000 0.996 163 T HN 0.158 nan 8.240 nan 0.000 0.448 164 F N 2.033 121.953 119.950 -0.049 0.000 2.425 164 F HA 0.617 5.161 4.527 0.028 0.000 0.331 164 F C -0.008 175.723 175.800 -0.114 0.000 1.085 164 F CA -1.400 56.517 58.000 -0.140 0.000 1.028 164 F CB 1.141 40.024 39.000 -0.196 0.000 1.177 164 F HN 0.264 nan 8.300 nan 0.000 0.487 165 L N 4.897 126.166 121.223 0.077 0.000 2.257 165 L HA 0.530 4.886 4.340 0.026 0.000 0.290 165 L C -0.882 175.931 176.870 -0.095 0.000 1.044 165 L CA 0.003 54.844 54.840 0.001 0.000 0.810 165 L CB -0.015 42.041 42.059 -0.004 0.000 1.193 165 L HN 0.391 nan 8.230 nan 0.000 0.425 166 I N 4.423 124.907 120.570 -0.143 0.000 2.389 166 I HA 0.290 4.476 4.170 0.026 0.000 0.288 166 I C -0.470 175.399 176.117 -0.413 0.000 0.999 166 I CA -0.877 60.201 61.300 -0.370 0.000 1.129 166 I CB 1.869 39.511 38.000 -0.596 0.000 1.288 166 I HN 0.562 nan 8.210 nan 0.000 0.444 167 Q N 5.667 125.251 119.800 -0.361 0.000 2.307 167 Q HA 0.381 4.736 4.340 0.026 0.000 0.259 167 Q C -1.573 174.202 176.000 -0.374 0.000 0.998 167 Q CA 0.289 55.944 55.803 -0.246 0.000 0.923 167 Q CB 0.515 29.169 28.738 -0.140 0.000 1.196 167 Q HN 0.360 nan 8.270 nan 0.000 0.416 168 F N 2.407 122.286 119.950 -0.119 0.000 2.422 168 F HA 0.402 4.946 4.527 0.028 0.000 0.333 168 F C 0.647 176.393 175.800 -0.091 0.000 1.095 168 F CA -0.856 57.061 58.000 -0.139 0.000 1.038 168 F CB 1.264 40.153 39.000 -0.184 0.000 1.156 168 F HN 0.262 nan 8.300 nan 0.000 0.483 169 K N 1.405 121.879 120.400 0.122 0.000 2.451 169 K HA 0.237 4.572 4.320 0.026 0.000 0.280 169 K C 0.876 177.505 176.600 0.049 0.000 1.020 169 K CA 0.868 57.189 56.287 0.056 0.000 1.008 169 K CB 0.277 32.801 32.500 0.041 0.000 0.917 169 K HN 0.985 nan 8.250 nan 0.000 0.478 170 G N 1.173 109.989 108.800 0.027 0.000 2.148 170 G HA2 -0.237 3.738 3.960 0.026 0.000 0.254 170 G HA3 -0.237 3.738 3.960 0.026 0.000 0.254 170 G C -0.162 174.745 174.900 0.013 0.000 0.981 170 G CA 0.015 45.123 45.100 0.014 0.000 0.670 170 G HN 0.419 nan 8.290 nan 0.000 0.528 171 V N 0.143 120.075 119.914 0.030 0.000 2.483 171 V HA 0.389 4.525 4.120 0.026 0.000 0.297 171 V C 1.054 177.166 176.094 0.031 0.000 1.027 171 V CA 0.153 62.469 62.300 0.027 0.000 0.855 171 V CB 1.698 33.543 31.823 0.036 0.000 0.995 171 V HN 0.253 nan 8.190 nan 0.000 0.424 172 D N 2.570 122.979 120.400 0.016 0.000 2.084 172 D HA -0.125 4.530 4.640 0.026 0.000 0.194 172 D C 1.219 177.528 176.300 0.016 0.000 0.990 172 D CA 1.343 55.351 54.000 0.012 0.000 0.826 172 D CB 0.334 41.138 40.800 0.006 0.000 0.971 172 D HN 0.569 nan 8.370 nan 0.000 0.453 173 Q N 0.457 120.269 119.800 0.020 0.000 2.337 173 Q HA 0.476 4.831 4.340 0.026 0.000 0.255 173 Q C -1.052 174.975 176.000 0.044 0.000 0.997 173 Q CA -0.502 55.315 55.803 0.023 0.000 0.925 173 Q CB 0.826 29.574 28.738 0.017 0.000 1.212 173 Q HN 0.224 nan 8.270 nan 0.000 0.436 174 A N 4.609 127.448 122.820 0.032 0.000 2.555 174 A HA 0.170 4.505 4.320 0.026 0.000 0.233 174 A C -0.326 177.292 177.584 0.057 0.000 1.060 174 A CA 0.297 52.353 52.037 0.032 0.000 0.759 174 A CB 0.201 19.191 19.000 -0.017 0.000 0.995 174 A HN 0.818 nan 8.150 nan 0.000 0.506 175 E N 1.105 121.364 120.200 0.098 0.000 2.288 175 E HA 0.410 4.775 4.350 0.026 0.000 0.268 175 E C -0.879 175.786 176.600 0.109 0.000 0.885 175 E CA -0.642 55.830 56.400 0.120 0.000 0.767 175 E CB 1.786 31.597 29.700 0.184 0.000 1.220 175 E HN 0.721 nan 8.360 nan 0.000 0.427 176 M N 2.051 121.703 119.600 0.088 0.000 2.219 176 M HA 0.213 4.709 4.480 0.026 0.000 0.353 176 M C -0.723 175.657 176.300 0.133 0.000 1.304 176 M CA -0.125 55.226 55.300 0.086 0.000 1.115 176 M CB 0.564 33.197 32.600 0.055 0.000 1.664 176 M HN 0.163 nan 8.290 nan 0.000 0.459 177 V N 5.535 125.550 119.914 0.169 0.000 2.577 177 V HA 0.388 4.524 4.120 0.026 0.000 0.303 177 V C -2.316 173.893 176.094 0.191 0.000 1.042 177 V CA -1.899 60.543 62.300 0.236 0.000 0.872 177 V CB 1.905 33.959 31.823 0.386 0.000 0.998 177 V HN 0.638 nan 8.190 nan 0.000 0.423 178 P HA 0.069 nan 4.420 nan 0.000 0.266 178 P C 1.052 178.429 177.300 0.128 0.000 1.195 178 P CA 0.182 63.331 63.100 0.081 0.000 0.768 178 P CB 0.647 32.387 31.700 0.065 0.000 0.838 179 S N 1.714 117.441 115.700 0.044 0.000 2.387 179 S HA -0.236 4.250 4.470 0.026 0.000 0.230 179 S C 1.846 176.542 174.600 0.159 0.000 1.035 179 S CA 1.858 60.146 58.200 0.146 0.000 1.014 179 S CB -1.593 61.601 63.200 -0.010 0.000 0.836 179 S HN 0.567 nan 8.310 nan 0.000 0.466 180 S N 1.977 117.729 115.700 0.086 0.000 2.370 180 S HA -0.092 4.393 4.470 0.026 0.000 0.226 180 S C 1.856 176.481 174.600 0.042 0.000 1.033 180 S CA 1.205 59.441 58.200 0.060 0.000 1.011 180 S CB -1.158 62.065 63.200 0.038 0.000 0.852 180 S HN 0.430 nan 8.310 nan 0.000 0.457 181 V N 2.613 122.557 119.914 0.051 0.000 2.307 181 V HA -0.066 4.069 4.120 0.026 0.000 0.245 181 V C 3.129 179.157 176.094 -0.110 0.000 1.045 181 V CA 1.621 63.913 62.300 -0.013 0.000 1.024 181 V CB -1.540 30.327 31.823 0.074 0.000 0.651 181 V HN 0.663 nan 8.190 nan 0.000 0.449 182 A N 0.527 123.370 122.820 0.039 0.000 1.898 182 A HA -0.191 4.145 4.320 0.026 0.000 0.216 182 A C 2.036 179.589 177.584 -0.053 0.000 1.181 182 A CA 1.815 53.842 52.037 -0.017 0.000 0.620 182 A CB -0.696 18.388 19.000 0.140 0.000 0.819 182 A HN 0.572 nan 8.150 nan 0.000 0.442 183 N N -0.136 118.601 118.700 0.062 0.000 2.205 183 N HA -0.162 4.593 4.740 0.026 0.000 0.186 183 N C 1.604 177.106 175.510 -0.013 0.000 1.015 183 N CA 1.698 54.786 53.050 0.062 0.000 0.862 183 N CB -0.273 38.280 38.487 0.110 0.000 0.986 183 N HN 0.626 nan 8.380 nan 0.000 0.429 184 E N 0.338 120.500 120.200 -0.063 0.000 2.122 184 E HA 0.073 4.438 4.350 0.026 0.000 0.190 184 E C 1.466 177.982 176.600 -0.140 0.000 0.977 184 E CA 0.850 57.200 56.400 -0.083 0.000 0.820 184 E CB 0.246 29.898 29.700 -0.081 0.000 0.770 184 E HN 0.085 nan 8.360 nan 0.000 0.462 185 K N -0.115 120.123 120.400 -0.269 0.000 2.166 185 K HA 0.157 4.493 4.320 0.026 0.000 0.201 185 K C 0.975 177.448 176.600 -0.213 0.000 1.052 185 K CA 0.689 56.760 56.287 -0.359 0.000 0.969 185 K CB 0.480 32.415 32.500 -0.942 0.000 0.761 185 K HN 0.285 nan 8.250 nan 0.000 0.459 186 I N -1.268 119.193 120.570 -0.182 0.000 2.956 186 I HA 0.258 4.443 4.170 0.026 0.000 0.311 186 I C -2.156 173.926 176.117 -0.059 0.000 1.436 186 I CA -1.684 59.572 61.300 -0.074 0.000 0.872 186 I CB 1.460 39.456 38.000 -0.008 0.000 2.099 186 I HN -0.233 nan 8.210 nan 0.000 0.624 187 P HA -0.084 nan 4.420 nan 0.000 0.219 187 P C 1.414 178.730 177.300 0.026 0.000 1.150 187 P CA 1.283 64.387 63.100 0.006 0.000 0.814 187 P CB 0.225 31.933 31.700 0.014 0.000 0.787 188 R N -0.753 119.755 120.500 0.012 0.000 2.096 188 R HA -0.001 4.355 4.340 0.026 0.000 0.235 188 R C 2.618 178.937 176.300 0.032 0.000 1.127 188 R CA 1.399 57.512 56.100 0.023 0.000 0.968 188 R CB -0.723 29.574 30.300 -0.005 0.000 0.861 188 R HN 0.200 nan 8.270 nan 0.000 0.440 189 M N 0.354 119.949 119.600 -0.008 0.000 2.288 189 M HA -0.095 4.400 4.480 0.026 0.000 0.266 189 M C 1.771 178.051 176.300 -0.032 0.000 1.072 189 M CA 1.243 56.532 55.300 -0.018 0.000 1.132 189 M CB 0.295 32.851 32.600 -0.073 0.000 1.386 189 M HN -0.022 nan 8.290 nan 0.000 0.432 190 V N 1.050 120.911 119.914 -0.088 0.000 2.261 190 V HA -0.310 3.825 4.120 0.026 0.000 0.246 190 V C 2.293 178.450 176.094 0.106 0.000 1.047 190 V CA 2.024 64.247 62.300 -0.129 0.000 1.015 190 V CB -0.628 31.154 31.823 -0.069 0.000 0.642 190 V HN 0.508 nan 8.190 nan 0.000 0.446 191 I N -0.617 120.068 120.570 0.191 0.000 2.179 191 I HA -0.304 3.881 4.170 0.026 0.000 0.242 191 I C 2.540 178.796 176.117 0.233 0.000 1.088 191 I CA 2.096 63.553 61.300 0.262 0.000 1.357 191 I CB -0.550 37.557 38.000 0.178 0.000 1.051 191 I HN 0.393 nan 8.210 nan 0.000 0.409 192 H N 0.510 119.631 119.070 0.084 0.000 2.352 192 H HA -0.280 4.292 4.556 0.027 0.000 0.299 192 H C 1.929 177.294 175.328 0.062 0.000 1.097 192 H CA 2.090 58.172 56.048 0.057 0.000 1.311 192 H CB -0.284 29.496 29.762 0.031 0.000 1.377 192 H HN 0.330 nan 8.280 nan 0.000 0.504 193 F N -0.280 119.635 119.950 -0.058 0.000 2.126 193 F HA -0.261 4.271 4.527 0.008 0.000 0.299 193 F C 1.595 177.320 175.800 -0.124 0.000 1.096 193 F CA 1.380 59.278 58.000 -0.169 0.000 1.255 193 F CB -0.692 38.112 39.000 -0.328 0.000 0.997 193 F HN 0.155 nan 8.300 nan 0.000 0.479 194 Y N 1.038 121.327 120.300 -0.018 0.000 2.200 194 Y HA -0.130 4.428 4.550 0.014 0.000 0.290 194 Y C 2.473 178.272 175.900 -0.169 0.000 1.137 194 Y CA 1.602 59.633 58.100 -0.116 0.000 1.163 194 Y CB -1.049 37.451 38.460 0.067 0.000 0.988 194 Y HN 0.195 nan 8.280 nan 0.000 0.518 195 E N 0.088 120.304 120.200 0.026 0.000 2.038 195 E HA -0.242 4.123 4.350 0.026 0.000 0.195 195 E C 2.016 178.526 176.600 -0.149 0.000 1.000 195 E CA 1.750 58.112 56.400 -0.064 0.000 0.803 195 E CB -0.146 29.501 29.700 -0.088 0.000 0.750 195 E HN 0.601 nan 8.360 nan 0.000 0.448 196 E N 0.380 120.427 120.200 -0.256 0.000 2.028 196 E HA -0.161 4.205 4.350 0.026 0.000 0.191 196 E C 2.229 178.683 176.600 -0.244 0.000 0.988 196 E CA 0.363 56.611 56.400 -0.254 0.000 0.799 196 E CB -0.126 29.402 29.700 -0.286 0.000 0.755 196 E HN 0.097 nan 8.360 nan 0.000 0.447 197 R N 0.689 120.958 120.500 -0.384 0.000 2.113 197 R HA -0.217 4.139 4.340 0.026 0.000 0.244 197 R C 2.202 178.399 176.300 -0.171 0.000 1.142 197 R CA 1.430 57.314 56.100 -0.360 0.000 0.953 197 R CB -0.242 29.721 30.300 -0.563 0.000 0.860 197 R HN 0.110 nan 8.270 nan 0.000 0.438 198 L N -0.189 120.960 121.223 -0.123 0.000 2.240 198 L HA -0.029 4.327 4.340 0.026 0.000 0.211 198 L C 2.462 179.295 176.870 -0.061 0.000 1.106 198 L CA 1.253 56.054 54.840 -0.064 0.000 0.793 198 L CB -0.457 41.582 42.059 -0.034 0.000 0.927 198 L HN 0.104 nan 8.230 nan 0.000 0.446 199 S N -1.336 114.318 115.700 -0.077 0.000 2.423 199 S HA -0.206 4.280 4.470 0.026 0.000 0.231 199 S C 1.922 176.489 174.600 -0.055 0.000 1.014 199 S CA 1.616 59.779 58.200 -0.062 0.000 0.965 199 S CB -0.121 63.035 63.200 -0.072 0.000 0.785 199 S HN 0.599 nan 8.310 nan 0.000 0.495 200 W N -0.772 120.488 121.300 -0.066 0.000 3.013 200 W HA 0.505 5.180 4.660 0.026 0.000 0.280 200 W C 1.050 177.544 176.519 -0.042 0.000 1.249 200 W CA 0.070 57.384 57.345 -0.052 0.000 1.577 200 W CB -0.833 28.592 29.460 -0.058 0.000 1.057 200 W HN 0.505 nan 8.180 nan 0.000 0.613 201 Y N 0.000 120.273 120.300 -0.045 0.000 2.660 201 Y HA 0.000 4.565 4.550 0.026 0.000 0.201 201 Y CA 0.000 58.082 58.100 -0.031 0.000 1.940 201 Y CB 0.000 38.442 38.460 -0.030 0.000 1.050 201 Y HN 0.000 nan 8.280 nan 0.000 0.758