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_A DATA FIRST_RESID 141 DATA SEQUENCE TGFDRGLEAE KILGASDNNG RLTFLIQFKG VDQAEMVPSS VANEKIPRMV DATA SEQUENCE IHFYEERLS 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 0.000 174.577 174.700 -0.205 0.000 1.109 141 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 141 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 142 G N 0.436 108.928 108.800 -0.514 0.000 2.443 142 G HA2 -0.018 3.937 3.960 -0.007 0.000 0.219 142 G HA3 -0.018 3.937 3.960 -0.007 0.000 0.219 142 G C 1.119 175.622 174.900 -0.663 0.000 1.131 142 G CA 0.561 45.089 45.100 -0.953 0.000 0.775 142 G HN 0.511 nan 8.290 nan 0.000 0.547 143 F N 1.355 121.192 119.950 -0.188 0.000 2.134 143 F HA -0.054 4.468 4.527 -0.008 0.000 0.299 143 F C 2.571 178.349 175.800 -0.035 0.000 1.097 143 F CA 1.061 59.060 58.000 -0.002 0.000 1.264 143 F CB -0.010 39.043 39.000 0.090 0.000 1.001 143 F HN 0.056 nan 8.300 nan 0.000 0.479 144 D N 0.424 120.896 120.400 0.121 0.000 2.087 144 D HA -0.177 4.459 4.640 -0.007 0.000 0.192 144 D C 1.964 178.265 176.300 0.001 0.000 0.993 144 D CA 1.295 55.325 54.000 0.051 0.000 0.828 144 D CB -0.587 40.226 40.800 0.022 0.000 0.968 144 D HN 0.258 nan 8.370 nan 0.000 0.448 145 R N 0.201 120.663 120.500 -0.062 0.000 2.395 145 R HA 0.086 4.422 4.340 -0.007 0.000 0.203 145 R C 1.236 177.496 176.300 -0.068 0.000 1.076 145 R CA 0.515 56.565 56.100 -0.084 0.000 1.059 145 R CB -0.367 29.845 30.300 -0.146 0.000 0.860 145 R HN 0.210 nan 8.270 nan 0.000 0.476 146 G N 1.137 109.924 108.800 -0.021 0.000 2.249 146 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.273 146 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.273 146 G C 0.091 174.993 174.900 0.004 0.000 1.036 146 G CA 0.055 45.169 45.100 0.023 0.000 0.824 146 G HN 0.223 nan 8.290 nan 0.000 0.504 147 L N -0.807 120.366 121.223 -0.084 0.000 2.456 147 L HA 0.536 4.872 4.340 -0.007 0.000 0.257 147 L C 0.882 177.842 176.870 0.151 0.000 1.162 147 L CA -0.670 54.134 54.840 -0.060 0.000 0.808 147 L CB 0.889 42.766 42.059 -0.304 0.000 1.136 147 L HN 0.323 nan 8.230 nan 0.000 0.466 148 E N 1.124 121.453 120.200 0.213 0.000 2.109 148 E HA 0.428 4.773 4.350 -0.007 0.000 0.278 148 E C -0.726 175.986 176.600 0.186 0.000 0.954 148 E CA -0.806 55.716 56.400 0.203 0.000 0.779 148 E CB 1.490 31.253 29.700 0.106 0.000 1.093 148 E HN 0.644 nan 8.360 nan 0.000 0.401 149 A N 4.447 127.271 122.820 0.007 0.000 2.520 149 A HA 0.036 4.352 4.320 -0.007 0.000 0.245 149 A C 0.623 178.080 177.584 -0.212 0.000 1.072 149 A CA 0.137 51.910 52.037 -0.440 0.000 0.761 149 A CB 0.484 19.282 19.000 -0.336 0.000 1.004 149 A HN 0.969 nan 8.150 nan 0.000 0.499 150 E N 0.920 120.972 120.200 -0.247 0.000 2.175 150 E HA 0.077 4.423 4.350 -0.007 0.000 0.195 150 E C 0.118 176.650 176.600 -0.114 0.000 0.934 150 E CA 0.876 57.202 56.400 -0.122 0.000 0.870 150 E CB 0.205 29.854 29.700 -0.085 0.000 0.838 150 E HN 0.819 nan 8.360 nan 0.000 0.474 151 K N -0.345 119.958 120.400 -0.162 0.000 2.597 151 K HA 0.388 4.704 4.320 -0.007 0.000 0.282 151 K C -1.218 175.274 176.600 -0.180 0.000 0.975 151 K CA -0.667 55.550 56.287 -0.117 0.000 0.867 151 K CB 1.046 33.522 32.500 -0.040 0.000 1.465 151 K HN -0.139 nan 8.250 nan 0.000 0.417 152 I N 2.899 123.364 120.570 -0.175 0.000 2.304 152 I HA 0.126 4.292 4.170 -0.007 0.000 0.291 152 I C 0.775 176.818 176.117 -0.122 0.000 1.018 152 I CA -0.676 60.454 61.300 -0.284 0.000 1.260 152 I CB 0.897 38.526 38.000 -0.619 0.000 1.390 152 I HN 0.540 nan 8.210 nan 0.000 0.475 153 L N 5.907 127.077 121.223 -0.088 0.000 2.375 153 L HA 0.354 4.690 4.340 -0.007 0.000 0.215 153 L C 0.996 177.911 176.870 0.075 0.000 1.108 153 L CA 0.131 54.978 54.840 0.012 0.000 0.830 153 L CB -0.064 41.993 42.059 -0.003 0.000 0.959 153 L HN 0.788 nan 8.230 nan 0.000 0.457 154 G N -0.953 107.848 108.800 0.002 0.000 2.356 154 G HA2 0.622 4.578 3.960 -0.007 0.000 0.294 154 G HA3 0.622 4.578 3.960 -0.007 0.000 0.294 154 G C -2.205 172.689 174.900 -0.010 0.000 1.423 154 G CA 0.053 45.207 45.100 0.089 0.000 0.806 154 G HN 0.002 nan 8.290 nan 0.000 0.527 155 A N -0.611 122.252 122.820 0.072 0.000 2.486 155 A HA 0.913 5.229 4.320 -0.007 0.000 0.300 155 A C -0.559 177.000 177.584 -0.042 0.000 1.048 155 A CA -0.081 51.905 52.037 -0.085 0.000 0.696 155 A CB 1.980 20.977 19.000 -0.004 0.000 1.278 155 A HN 1.863 nan 8.150 nan 0.000 0.405 156 S N 0.811 116.438 115.700 -0.123 0.000 2.672 156 S HA 0.505 4.971 4.470 -0.007 0.000 0.291 156 S C -1.768 172.781 174.600 -0.086 0.000 1.145 156 S CA -0.431 57.731 58.200 -0.063 0.000 1.013 156 S CB 1.201 64.376 63.200 -0.042 0.000 1.017 156 S HN 0.752 nan 8.310 nan 0.000 0.487 157 D N 3.223 123.595 120.400 -0.047 0.000 2.359 157 D HA 0.305 4.941 4.640 -0.007 0.000 0.230 157 D C -0.506 175.777 176.300 -0.028 0.000 1.118 157 D CA -0.142 53.833 54.000 -0.042 0.000 0.844 157 D CB 0.586 41.375 40.800 -0.018 0.000 1.059 157 D HN 0.393 nan 8.370 nan 0.000 0.493 158 N N 3.644 122.326 118.700 -0.031 0.000 2.546 158 N HA 0.165 4.900 4.740 -0.007 0.000 0.238 158 N C -0.829 174.672 175.510 -0.015 0.000 0.984 158 N CA -0.336 52.702 53.050 -0.019 0.000 0.935 158 N CB -0.202 38.274 38.487 -0.019 0.000 1.122 158 N HN 0.507 nan 8.380 nan 0.000 0.510 159 N N 2.551 121.244 118.700 -0.010 0.000 2.686 159 N HA -0.247 4.489 4.740 -0.007 0.000 0.261 159 N C 0.847 176.352 175.510 -0.009 0.000 1.001 159 N CA 1.145 54.190 53.050 -0.008 0.000 0.764 159 N CB -0.918 37.566 38.487 -0.006 0.000 0.898 159 N HN 0.900 nan 8.380 nan 0.000 0.544 160 G N -1.325 107.469 108.800 -0.011 0.000 2.253 160 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.251 160 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.251 160 G C -0.006 174.885 174.900 -0.015 0.000 0.998 160 G CA 0.109 45.203 45.100 -0.011 0.000 0.621 160 G HN 0.344 nan 8.290 nan 0.000 0.524 161 R N 0.094 120.581 120.500 -0.021 0.000 2.207 161 R HA 0.601 4.936 4.340 -0.007 0.000 0.334 161 R C -0.450 175.817 176.300 -0.056 0.000 1.013 161 R CA -0.748 55.335 56.100 -0.028 0.000 0.858 161 R CB 1.339 31.626 30.300 -0.020 0.000 1.094 161 R HN 0.305 nan 8.270 nan 0.000 0.457 162 L N 2.106 123.279 121.223 -0.083 0.000 2.295 162 L HA 0.419 4.754 4.340 -0.007 0.000 0.285 162 L C -0.432 176.293 176.870 -0.240 0.000 1.035 162 L CA 0.252 54.986 54.840 -0.178 0.000 0.806 162 L CB 1.813 43.744 42.059 -0.212 0.000 1.214 162 L HN 0.512 nan 8.230 nan 0.000 0.426 163 T N 4.683 119.066 114.554 -0.286 0.000 2.841 163 T HA 0.556 4.902 4.350 -0.007 0.000 0.283 163 T C -0.806 173.668 174.700 -0.377 0.000 1.000 163 T CA -0.146 61.813 62.100 -0.235 0.000 0.977 163 T CB 0.748 69.562 68.868 -0.090 0.000 0.979 163 T HN 0.165 nan 8.240 nan 0.000 0.446 164 F N 1.847 121.757 119.950 -0.066 0.000 2.425 164 F HA 0.622 5.143 4.527 -0.010 0.000 0.331 164 F C -0.031 175.704 175.800 -0.109 0.000 1.085 164 F CA -1.346 56.563 58.000 -0.152 0.000 1.028 164 F CB 1.076 39.949 39.000 -0.213 0.000 1.177 164 F HN 0.256 nan 8.300 nan 0.000 0.487 165 L N 4.497 125.762 121.223 0.069 0.000 2.265 165 L HA 0.551 4.886 4.340 -0.007 0.000 0.289 165 L C -0.890 175.956 176.870 -0.041 0.000 1.033 165 L CA -0.106 54.747 54.840 0.022 0.000 0.814 165 L CB 0.151 42.216 42.059 0.010 0.000 1.203 165 L HN 0.411 nan 8.230 nan 0.000 0.423 166 I N 4.638 125.171 120.570 -0.062 0.000 2.406 166 I HA 0.330 4.496 4.170 -0.007 0.000 0.290 166 I C -0.300 175.676 176.117 -0.235 0.000 0.999 166 I CA -0.603 60.559 61.300 -0.229 0.000 1.124 166 I CB 1.824 39.597 38.000 -0.378 0.000 1.289 166 I HN 0.588 nan 8.210 nan 0.000 0.441 167 Q N 6.103 125.751 119.800 -0.254 0.000 2.294 167 Q HA 0.405 4.740 4.340 -0.007 0.000 0.257 167 Q C -1.614 174.201 176.000 -0.310 0.000 0.955 167 Q CA -0.363 55.342 55.803 -0.164 0.000 0.936 167 Q CB 0.894 29.578 28.738 -0.091 0.000 1.188 167 Q HN 0.458 nan 8.270 nan 0.000 0.420 168 F N 2.536 122.426 119.950 -0.099 0.000 2.422 168 F HA 0.322 4.846 4.527 -0.005 0.000 0.333 168 F C 0.571 176.326 175.800 -0.075 0.000 1.095 168 F CA -0.677 57.253 58.000 -0.116 0.000 1.038 168 F CB 1.276 40.179 39.000 -0.161 0.000 1.156 168 F HN 0.393 nan 8.300 nan 0.000 0.483 169 K N 1.592 122.068 120.400 0.128 0.000 2.451 169 K HA 0.280 4.595 4.320 -0.007 0.000 0.280 169 K C 0.934 177.574 176.600 0.065 0.000 1.020 169 K CA 0.990 57.319 56.287 0.070 0.000 1.008 169 K CB 0.167 32.698 32.500 0.051 0.000 0.917 169 K HN 0.946 nan 8.250 nan 0.000 0.478 170 G N 1.982 110.805 108.800 0.038 0.000 2.148 170 G HA2 -0.219 3.736 3.960 -0.007 0.000 0.254 170 G HA3 -0.219 3.736 3.960 -0.007 0.000 0.254 170 G C -0.371 174.537 174.900 0.015 0.000 0.981 170 G CA 0.161 45.273 45.100 0.020 0.000 0.670 170 G HN 0.495 nan 8.290 nan 0.000 0.528 171 V N -0.025 119.909 119.914 0.033 0.000 2.588 171 V HA 0.423 4.538 4.120 -0.007 0.000 0.304 171 V C 0.839 176.952 176.094 0.031 0.000 1.042 171 V CA 0.046 62.359 62.300 0.023 0.000 0.877 171 V CB 1.829 33.665 31.823 0.021 0.000 0.996 171 V HN 0.217 nan 8.190 nan 0.000 0.425 172 D N 1.327 121.736 120.400 0.016 0.000 2.120 172 D HA -0.050 4.586 4.640 -0.007 0.000 0.202 172 D C 1.076 177.387 176.300 0.019 0.000 0.972 172 D CA 0.934 54.943 54.000 0.015 0.000 0.837 172 D CB 0.294 41.098 40.800 0.007 0.000 0.989 172 D HN 0.632 nan 8.370 nan 0.000 0.469 173 Q N 0.801 120.612 119.800 0.018 0.000 2.288 173 Q HA 0.444 4.780 4.340 -0.007 0.000 0.258 173 Q C -0.814 175.212 176.000 0.043 0.000 0.957 173 Q CA -0.769 55.047 55.803 0.022 0.000 0.919 173 Q CB 1.070 29.816 28.738 0.013 0.000 1.185 173 Q HN 0.148 nan 8.270 nan 0.000 0.408 174 A N 3.939 126.784 122.820 0.041 0.000 2.425 174 A HA 0.140 4.456 4.320 -0.007 0.000 0.242 174 A C -0.332 177.296 177.584 0.072 0.000 1.077 174 A CA -0.074 51.997 52.037 0.056 0.000 0.781 174 A CB 0.499 19.511 19.000 0.020 0.000 1.020 174 A HN 0.867 nan 8.150 nan 0.000 0.494 175 E N 1.522 121.792 120.200 0.117 0.000 2.199 175 E HA 0.491 4.837 4.350 -0.007 0.000 0.269 175 E C -0.926 175.739 176.600 0.109 0.000 0.899 175 E CA -0.545 55.928 56.400 0.121 0.000 0.772 175 E CB 0.989 30.799 29.700 0.184 0.000 1.155 175 E HN 0.679 nan 8.360 nan 0.000 0.408 176 M N 3.394 123.042 119.600 0.080 0.000 2.184 176 M HA 0.211 4.687 4.480 -0.007 0.000 0.351 176 M C -0.934 175.434 176.300 0.112 0.000 1.395 176 M CA -0.319 55.028 55.300 0.078 0.000 1.117 176 M CB 0.983 33.611 32.600 0.046 0.000 1.708 176 M HN 0.215 nan 8.290 nan 0.000 0.468 177 V N 6.400 126.406 119.914 0.153 0.000 2.487 177 V HA 0.443 4.559 4.120 -0.007 0.000 0.298 177 V C -2.130 174.075 176.094 0.185 0.000 1.028 177 V CA -1.766 60.658 62.300 0.207 0.000 0.860 177 V CB 1.791 33.807 31.823 0.321 0.000 0.991 177 V HN 0.651 nan 8.190 nan 0.000 0.427 178 P HA 0.092 nan 4.420 nan 0.000 0.269 178 P C 0.968 178.363 177.300 0.158 0.000 1.209 178 P CA 0.061 63.216 63.100 0.091 0.000 0.776 178 P CB 0.853 32.592 31.700 0.066 0.000 0.876 179 S N 1.516 117.274 115.700 0.096 0.000 2.400 179 S HA -0.206 4.259 4.470 -0.007 0.000 0.232 179 S C 1.962 176.677 174.600 0.192 0.000 1.025 179 S CA 1.643 59.980 58.200 0.227 0.000 0.993 179 S CB -1.635 61.608 63.200 0.071 0.000 0.808 179 S HN 0.623 nan 8.310 nan 0.000 0.478 180 S N 1.589 117.353 115.700 0.106 0.000 2.383 180 S HA -0.093 4.373 4.470 -0.007 0.000 0.229 180 S C 1.795 176.428 174.600 0.056 0.000 1.030 180 S CA 1.239 59.482 58.200 0.072 0.000 1.002 180 S CB -1.015 62.214 63.200 0.048 0.000 0.829 180 S HN 0.419 nan 8.310 nan 0.000 0.467 181 V N 2.249 122.206 119.914 0.071 0.000 2.346 181 V HA 0.066 4.181 4.120 -0.007 0.000 0.244 181 V C 3.167 179.229 176.094 -0.054 0.000 1.037 181 V CA 1.356 63.671 62.300 0.025 0.000 1.029 181 V CB -1.448 30.436 31.823 0.101 0.000 0.663 181 V HN 0.654 nan 8.190 nan 0.000 0.454 182 A N 0.738 123.592 122.820 0.057 0.000 1.908 182 A HA -0.247 4.069 4.320 -0.007 0.000 0.218 182 A C 2.017 179.555 177.584 -0.077 0.000 1.181 182 A CA 2.157 54.181 52.037 -0.021 0.000 0.627 182 A CB -0.783 18.247 19.000 0.050 0.000 0.818 182 A HN 0.585 nan 8.150 nan 0.000 0.445 183 N N 0.189 118.909 118.700 0.034 0.000 2.137 183 N HA -0.143 4.593 4.740 -0.007 0.000 0.190 183 N C 1.587 177.080 175.510 -0.027 0.000 1.017 183 N CA 1.519 54.590 53.050 0.035 0.000 0.859 183 N CB -0.291 38.254 38.487 0.096 0.000 1.002 183 N HN 0.521 nan 8.380 nan 0.000 0.428 184 E N 0.488 120.651 120.200 -0.062 0.000 2.076 184 E HA -0.010 4.336 4.350 -0.007 0.000 0.190 184 E C 1.657 178.161 176.600 -0.161 0.000 0.979 184 E CA 0.758 57.103 56.400 -0.091 0.000 0.807 184 E CB 0.092 29.740 29.700 -0.086 0.000 0.761 184 E HN 0.269 nan 8.360 nan 0.000 0.454 185 K N 0.511 120.733 120.400 -0.297 0.000 2.128 185 K HA 0.092 4.408 4.320 -0.007 0.000 0.202 185 K C 1.737 178.148 176.600 -0.315 0.000 1.050 185 K CA 0.513 56.520 56.287 -0.467 0.000 0.966 185 K CB 0.386 32.170 32.500 -1.195 0.000 0.759 185 K HN 0.227 nan 8.250 nan 0.000 0.454 186 I N -1.499 118.922 120.570 -0.249 0.000 2.953 186 I HA 0.252 4.418 4.170 -0.007 0.000 0.325 186 I C -2.086 173.970 176.117 -0.101 0.000 1.421 186 I CA -1.631 59.596 61.300 -0.121 0.000 0.845 186 I CB 1.344 39.312 38.000 -0.055 0.000 2.186 186 I HN -0.234 nan 8.210 nan 0.000 0.604 187 P HA -0.173 nan 4.420 nan 0.000 0.216 187 P C 1.434 178.734 177.300 -0.001 0.000 1.150 187 P CA 1.493 64.577 63.100 -0.026 0.000 0.837 187 P CB 0.118 31.812 31.700 -0.009 0.000 0.786 188 R N -0.961 119.536 120.500 -0.005 0.000 2.075 188 R HA -0.013 4.322 4.340 -0.007 0.000 0.232 188 R C 2.607 178.927 176.300 0.033 0.000 1.126 188 R CA 1.331 57.440 56.100 0.016 0.000 0.963 188 R CB -0.731 29.567 30.300 -0.003 0.000 0.858 188 R HN 0.230 nan 8.270 nan 0.000 0.435 189 M N 0.460 120.055 119.600 -0.008 0.000 2.175 189 M HA -0.136 4.340 4.480 -0.007 0.000 0.264 189 M C 2.010 178.280 176.300 -0.050 0.000 1.063 189 M CA 1.364 56.659 55.300 -0.009 0.000 1.119 189 M CB 0.188 32.745 32.600 -0.070 0.000 1.377 189 M HN -0.038 nan 8.290 nan 0.000 0.415 190 V N 0.739 120.569 119.914 -0.140 0.000 2.295 190 V HA -0.299 3.817 4.120 -0.007 0.000 0.246 190 V C 2.223 178.340 176.094 0.038 0.000 1.049 190 V CA 1.848 64.011 62.300 -0.229 0.000 1.024 190 V CB -0.594 31.116 31.823 -0.188 0.000 0.648 190 V HN 0.492 nan 8.190 nan 0.000 0.447 191 I N -0.516 120.142 120.570 0.147 0.000 2.226 191 I HA -0.298 3.868 4.170 -0.007 0.000 0.245 191 I C 2.549 178.799 176.117 0.222 0.000 1.100 191 I CA 2.018 63.463 61.300 0.241 0.000 1.374 191 I CB -0.668 37.431 38.000 0.164 0.000 1.057 191 I HN 0.461 nan 8.210 nan 0.000 0.413 192 H N 0.527 119.643 119.070 0.077 0.000 2.387 192 H HA -0.261 4.292 4.556 -0.005 0.000 0.299 192 H C 2.254 177.619 175.328 0.062 0.000 1.090 192 H CA 1.907 57.987 56.048 0.054 0.000 1.332 192 H CB -0.034 29.744 29.762 0.026 0.000 1.386 192 H HN 0.325 nan 8.280 nan 0.000 0.516 193 F N 0.845 120.676 119.950 -0.199 0.000 2.102 193 F HA -0.241 4.287 4.527 0.001 0.000 0.298 193 F C 1.809 177.503 175.800 -0.178 0.000 1.105 193 F CA 1.331 59.160 58.000 -0.285 0.000 1.239 193 F CB -0.674 38.112 39.000 -0.356 0.000 0.991 193 F HN 0.073 nan 8.300 nan 0.000 0.474 194 Y N 0.831 121.154 120.300 0.039 0.000 2.242 194 Y HA -0.134 4.411 4.550 -0.007 0.000 0.291 194 Y C 2.541 178.364 175.900 -0.129 0.000 1.137 194 Y CA 1.626 59.697 58.100 -0.048 0.000 1.181 194 Y CB -1.038 37.484 38.460 0.104 0.000 0.989 194 Y HN 0.185 nan 8.280 nan 0.000 0.527 195 E N 0.081 120.330 120.200 0.081 0.000 2.051 195 E HA -0.254 4.092 4.350 -0.007 0.000 0.192 195 E C 2.224 178.773 176.600 -0.085 0.000 0.991 195 E CA 1.481 57.889 56.400 0.014 0.000 0.799 195 E CB -0.087 29.643 29.700 0.049 0.000 0.748 195 E HN 0.694 nan 8.360 nan 0.000 0.449 196 E N 0.596 120.662 120.200 -0.223 0.000 2.072 196 E HA -0.175 4.171 4.350 -0.007 0.000 0.190 196 E C 1.826 178.281 176.600 -0.241 0.000 0.982 196 E CA 0.643 56.887 56.400 -0.259 0.000 0.803 196 E CB -0.137 29.316 29.700 -0.413 0.000 0.755 196 E HN 0.042 nan 8.360 nan 0.000 0.453 197 R N 0.331 120.622 120.500 -0.348 0.000 2.357 197 R HA 0.013 4.349 4.340 -0.007 0.000 0.202 197 R C 0.430 176.648 176.300 -0.138 0.000 1.047 197 R CA 0.143 56.063 56.100 -0.300 0.000 1.034 197 R CB -0.382 29.632 30.300 -0.477 0.000 0.875 197 R HN 0.212 nan 8.270 nan 0.000 0.473 198 L N 1.597 122.763 121.223 -0.095 0.000 2.384 198 L HA 0.067 4.402 4.340 -0.007 0.000 0.258 198 L C -0.547 176.294 176.870 -0.049 0.000 1.266 198 L CA 0.605 55.417 54.840 -0.048 0.000 1.162 198 L CB -0.056 41.988 42.059 -0.025 0.000 1.375 198 L HN -0.020 nan 8.230 nan 0.000 0.420 199 S N 0.000 115.670 115.700 -0.051 0.000 0.000 199 S HA 0.000 4.466 4.470 -0.007 0.000 0.000 199 S CA 0.000 58.174 58.200 -0.044 0.000 0.000 199 S CB 0.000 63.167 63.200 -0.055 0.000 0.000 199 S HN 0.000 nan 8.310 nan 0.000 0.000