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 1dp8_1_A DATA FIRST_RESID 153 DATA SEQUENCE PDAMIVIDGH GIIQLFSTAA ERLFGWSELE AIGQNVNILM PEPDRSRHDS DATA SEQUENCE YISRYRTTSD PHIIGIGRIV TGKRRDGTTF PMHLSIGEMQ SGGEPYFTGF DATA SEQUENCE VRDLTEHQQT QARLQELQ 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 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P C 0.000 177.364 177.300 0.107 0.000 1.155 153 P CA 0.000 63.143 63.100 0.072 0.000 0.800 153 P CB 0.000 31.745 31.700 0.076 0.000 0.726 154 D N -1.241 119.210 120.400 0.086 0.000 7.802 154 D HA 0.124 4.764 4.640 0.000 0.000 0.328 154 D C -0.227 176.134 176.300 0.101 0.000 2.652 154 D CA 0.800 54.854 54.000 0.091 0.000 1.867 154 D CB -1.335 39.535 40.800 0.117 0.000 1.152 154 D HN 0.446 nan 8.370 nan 0.000 1.176 155 A N -0.046 122.828 122.820 0.090 0.000 2.450 155 A HA 0.509 4.830 4.320 0.000 0.000 0.255 155 A C 0.425 178.052 177.584 0.071 0.000 1.096 155 A CA 0.657 52.729 52.037 0.058 0.000 0.778 155 A CB -0.113 18.945 19.000 0.096 0.000 1.031 155 A HN 0.559 nan 8.150 nan 0.000 0.494 156 M N 2.114 121.698 119.600 -0.028 0.000 2.393 156 M HA 0.846 5.327 4.480 0.000 0.000 0.299 156 M C -1.682 174.527 176.300 -0.152 0.000 1.103 156 M CA -0.132 55.101 55.300 -0.112 0.000 0.910 156 M CB 1.594 34.158 32.600 -0.060 0.000 1.659 156 M HN 0.325 nan 8.290 nan 0.000 0.445 157 I N 3.361 123.838 120.570 -0.155 0.000 2.582 157 I HA 0.693 4.863 4.170 0.000 0.000 0.292 157 I C -1.126 174.971 176.117 -0.034 0.000 1.066 157 I CA -0.814 60.469 61.300 -0.029 0.000 1.053 157 I CB 2.638 40.655 38.000 0.029 0.000 1.241 157 I HN 0.613 nan 8.210 nan 0.000 0.421 158 V N 6.121 126.061 119.914 0.044 0.000 2.495 158 V HA 0.603 4.723 4.120 0.000 0.000 0.298 158 V C -0.196 175.985 176.094 0.144 0.000 1.031 158 V CA -0.599 61.745 62.300 0.072 0.000 0.871 158 V CB 1.776 33.632 31.823 0.055 0.000 0.988 158 V HN 0.615 nan 8.190 nan 0.000 0.432 159 I N 0.754 121.442 120.570 0.198 0.000 2.892 159 I HA 0.799 4.969 4.170 0.000 0.000 0.306 159 I C -0.428 175.809 176.117 0.200 0.000 1.078 159 I CA -0.861 60.554 61.300 0.191 0.000 1.032 159 I CB 2.215 40.320 38.000 0.175 0.000 1.229 159 I HN 0.631 nan 8.210 nan 0.000 0.435 160 D N 2.850 123.280 120.400 0.050 0.000 2.478 160 D HA 0.203 4.843 4.640 0.000 0.000 0.269 160 D C 1.309 177.529 176.300 -0.134 0.000 1.232 160 D CA -0.309 53.498 54.000 -0.321 0.000 1.059 160 D CB 0.499 41.084 40.800 -0.358 0.000 1.104 160 D HN 0.776 nan 8.370 nan 0.000 0.566 161 G N -1.850 106.770 108.800 -0.299 0.000 2.586 161 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 161 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 161 G C 0.749 175.645 174.900 -0.007 0.000 1.128 161 G CA 0.585 45.645 45.100 -0.067 0.000 0.774 161 G HN 0.501 nan 8.290 nan 0.000 0.543 162 H N -0.889 118.182 119.070 0.002 0.000 2.652 162 H HA 0.263 4.819 4.556 0.000 0.000 0.274 162 H C 2.012 177.333 175.328 -0.010 0.000 1.021 162 H CA -0.178 55.861 56.048 -0.016 0.000 1.187 162 H CB 0.582 30.325 29.762 -0.033 0.000 1.505 162 H HN 0.344 nan 8.280 nan 0.000 0.530 163 G N 0.904 109.778 108.800 0.123 0.000 2.157 163 G HA2 -0.227 3.733 3.960 0.000 0.000 0.239 163 G HA3 -0.227 3.733 3.960 0.000 0.000 0.239 163 G C 0.076 175.013 174.900 0.062 0.000 0.982 163 G CA -0.051 45.106 45.100 0.095 0.000 0.650 163 G HN 0.182 nan 8.290 nan 0.000 0.527 164 I N 1.766 122.371 120.570 0.059 0.000 2.395 164 I HA 0.336 4.506 4.170 0.000 0.000 0.289 164 I C 1.278 177.411 176.117 0.028 0.000 1.023 164 I CA -1.023 60.289 61.300 0.020 0.000 1.350 164 I CB 0.899 38.915 38.000 0.028 0.000 1.409 164 I HN 0.040 nan 8.210 nan 0.000 0.507 165 I N 6.406 126.967 120.570 -0.016 0.000 2.533 165 I HA -0.030 4.140 4.170 0.000 0.000 0.284 165 I C 1.254 177.387 176.117 0.027 0.000 1.109 165 I CA -0.013 61.289 61.300 0.004 0.000 1.412 165 I CB 0.631 38.579 38.000 -0.086 0.000 1.396 165 I HN 0.568 nan 8.210 nan 0.000 0.543 166 Q N 5.966 125.815 119.800 0.083 0.000 2.387 166 Q HA 0.377 4.717 4.340 0.000 0.000 0.212 166 Q C -0.089 175.954 176.000 0.072 0.000 0.925 166 Q CA 0.787 56.642 55.803 0.086 0.000 0.901 166 Q CB 0.739 29.562 28.738 0.141 0.000 1.020 166 Q HN 0.567 nan 8.270 nan 0.000 0.545 167 L N -0.314 120.967 121.223 0.097 0.000 2.422 167 L HA 0.517 4.857 4.340 0.000 0.000 0.264 167 L C -1.356 175.642 176.870 0.213 0.000 0.984 167 L CA -0.738 54.169 54.840 0.113 0.000 0.819 167 L CB 2.422 44.516 42.059 0.060 0.000 1.330 167 L HN -0.141 nan 8.230 nan 0.000 0.410 168 F N 1.854 121.814 119.950 0.017 0.000 2.745 168 F HA 0.386 4.914 4.527 0.000 0.000 0.343 168 F C 0.388 176.226 175.800 0.063 0.000 1.196 168 F CA -0.626 57.396 58.000 0.035 0.000 1.021 168 F CB 1.652 40.673 39.000 0.036 0.000 1.297 168 F HN 0.512 nan 8.300 nan 0.000 0.486 169 S N 1.904 117.585 115.700 -0.032 0.000 2.569 169 S HA 0.058 4.529 4.470 0.000 0.000 0.274 169 S C 1.474 176.081 174.600 0.012 0.000 1.353 169 S CA 0.165 58.363 58.200 -0.004 0.000 1.023 169 S CB 1.080 64.267 63.200 -0.021 0.000 0.876 169 S HN 0.859 nan 8.310 nan 0.000 0.540 170 T N -0.250 114.334 114.554 0.051 0.000 2.759 170 T HA -0.161 4.189 4.350 0.000 0.000 0.269 170 T C 1.941 176.666 174.700 0.040 0.000 1.042 170 T CA 1.303 63.442 62.100 0.066 0.000 1.140 170 T CB -1.115 67.786 68.868 0.056 0.000 0.864 170 T HN 0.986 nan 8.240 nan 0.000 0.455 171 A N 1.582 124.409 122.820 0.011 0.000 2.015 171 A HA 0.408 4.728 4.320 0.000 0.000 0.219 171 A C 2.771 180.339 177.584 -0.027 0.000 1.163 171 A CA 1.640 53.675 52.037 -0.003 0.000 0.646 171 A CB -1.213 17.790 19.000 0.005 0.000 0.806 171 A HN 0.793 nan 8.150 nan 0.000 0.448 172 A N -0.159 122.602 122.820 -0.099 0.000 1.929 172 A HA -0.089 4.231 4.320 0.000 0.000 0.216 172 A C 1.875 179.500 177.584 0.068 0.000 1.176 172 A CA 1.417 53.350 52.037 -0.174 0.000 0.628 172 A CB -0.391 18.066 19.000 -0.906 0.000 0.816 172 A HN 0.616 nan 8.150 nan 0.000 0.444 173 E N -0.173 120.117 120.200 0.149 0.000 2.051 173 E HA -0.193 4.158 4.350 0.000 0.000 0.192 173 E C 2.298 179.027 176.600 0.214 0.000 0.991 173 E CA 1.199 57.821 56.400 0.370 0.000 0.799 173 E CB -0.196 29.679 29.700 0.292 0.000 0.748 173 E HN 0.534 nan 8.360 nan 0.000 0.449 174 R N 0.304 120.862 120.500 0.096 0.000 2.091 174 R HA -0.162 4.178 4.340 0.000 0.000 0.238 174 R C 2.463 178.741 176.300 -0.036 0.000 1.136 174 R CA 1.081 57.193 56.100 0.020 0.000 0.959 174 R CB -0.380 29.914 30.300 -0.010 0.000 0.856 174 R HN 0.137 nan 8.270 nan 0.000 0.437 175 L N -0.512 120.668 121.223 -0.071 0.000 2.131 175 L HA 0.011 4.351 4.340 0.000 0.000 0.206 175 L C 1.473 178.184 176.870 -0.264 0.000 1.087 175 L CA 1.617 56.291 54.840 -0.277 0.000 0.767 175 L CB -0.004 41.798 42.059 -0.427 0.000 0.917 175 L HN -0.023 nan 8.230 nan 0.000 0.441 176 F N -0.752 119.295 119.950 0.161 0.000 2.746 176 F HA 0.369 4.896 4.527 0.000 0.000 0.297 176 F C 1.969 177.850 175.800 0.134 0.000 1.113 176 F CA 0.595 58.776 58.000 0.302 0.000 1.367 176 F CB 0.148 39.512 39.000 0.606 0.000 1.111 176 F HN 0.172 nan 8.300 nan 0.000 0.590 177 G N -0.750 108.165 108.800 0.190 0.000 2.258 177 G HA2 -0.284 3.676 3.960 0.000 0.000 0.233 177 G HA3 -0.284 3.676 3.960 0.000 0.000 0.233 177 G C 0.021 174.842 174.900 -0.132 0.000 1.006 177 G CA -0.268 44.783 45.100 -0.081 0.000 0.620 177 G HN 0.229 nan 8.290 nan 0.000 0.511 178 W N 2.164 123.600 121.300 0.228 0.000 2.303 178 W HA 0.660 5.320 4.660 0.000 0.000 0.334 178 W C 1.023 177.636 176.519 0.157 0.000 1.197 178 W CA -0.058 57.356 57.345 0.116 0.000 1.262 178 W CB 0.969 30.410 29.460 -0.032 0.000 1.153 178 W HN 0.473 nan 8.180 nan 0.000 0.596 179 S N 0.056 115.943 115.700 0.312 0.000 2.713 179 S HA 0.182 4.653 4.470 0.000 0.000 0.277 179 S C 1.052 175.765 174.600 0.189 0.000 1.168 179 S CA -0.234 58.105 58.200 0.233 0.000 0.994 179 S CB 1.482 64.771 63.200 0.148 0.000 1.054 179 S HN 0.684 nan 8.310 nan 0.000 0.555 180 E N 0.129 120.442 120.200 0.187 0.000 2.012 180 E HA -0.147 4.203 4.350 0.000 0.000 0.197 180 E C 1.938 178.556 176.600 0.030 0.000 1.007 180 E CA 1.403 57.892 56.400 0.148 0.000 0.816 180 E CB -0.447 29.343 29.700 0.150 0.000 0.762 180 E HN 0.697 nan 8.360 nan 0.000 0.451 181 L N 0.701 121.948 121.223 0.040 0.000 2.021 181 L HA -0.270 4.070 4.340 0.000 0.000 0.215 181 L C 2.570 179.426 176.870 -0.023 0.000 1.074 181 L CA 1.850 56.697 54.840 0.011 0.000 0.760 181 L CB -0.395 41.680 42.059 0.027 0.000 0.889 181 L HN 0.299 nan 8.230 nan 0.000 0.433 182 E N -0.583 119.617 120.200 0.000 0.000 2.077 182 E HA -0.222 4.128 4.350 0.000 0.000 0.193 182 E C 2.207 178.698 176.600 -0.182 0.000 0.989 182 E CA 1.151 57.544 56.400 -0.011 0.000 0.800 182 E CB -0.152 29.645 29.700 0.160 0.000 0.746 182 E HN 0.552 nan 8.360 nan 0.000 0.452 183 A N 1.365 123.998 122.820 -0.312 0.000 1.872 183 A HA -0.026 4.294 4.320 0.000 0.000 0.214 183 A C 1.329 178.647 177.584 -0.443 0.000 1.187 183 A CA 0.238 51.895 52.037 -0.634 0.000 0.614 183 A CB -0.378 17.834 19.000 -1.312 0.000 0.826 183 A HN 0.088 nan 8.150 nan 0.000 0.442 184 I N 0.122 120.526 120.570 -0.277 0.000 2.752 184 I HA 0.157 4.327 4.170 0.000 0.000 0.289 184 I C 1.602 177.643 176.117 -0.126 0.000 1.197 184 I CA 1.371 62.584 61.300 -0.145 0.000 1.432 184 I CB 0.207 38.171 38.000 -0.059 0.000 1.359 184 I HN 0.599 nan 8.210 nan 0.000 0.571 185 G N 4.247 112.989 108.800 -0.097 0.000 2.241 185 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 185 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 185 G C 0.292 175.124 174.900 -0.114 0.000 0.998 185 G CA -0.462 44.590 45.100 -0.080 0.000 0.621 185 G HN 0.521 nan 8.290 nan 0.000 0.519 186 Q N 0.553 120.241 119.800 -0.186 0.000 2.260 186 Q HA 0.436 4.777 4.340 0.000 0.000 0.238 186 Q C 0.380 176.268 176.000 -0.188 0.000 0.948 186 Q CA -0.557 55.110 55.803 -0.226 0.000 0.895 186 Q CB 0.901 29.413 28.738 -0.377 0.000 1.218 186 Q HN 0.535 nan 8.270 nan 0.000 0.470 187 N N -0.884 117.719 118.700 -0.161 0.000 2.482 187 N HA -0.024 4.716 4.740 0.000 0.000 0.260 187 N C 0.879 176.296 175.510 -0.155 0.000 1.236 187 N CA -0.097 52.886 53.050 -0.111 0.000 0.938 187 N CB 0.761 39.197 38.487 -0.085 0.000 1.128 187 N HN 0.321 nan 8.380 nan 0.000 0.448 188 V N 2.234 122.087 119.914 -0.101 0.000 2.970 188 V HA -0.142 3.978 4.120 0.000 0.000 0.260 188 V C 1.408 177.382 176.094 -0.200 0.000 1.100 188 V CA 1.746 63.959 62.300 -0.146 0.000 1.122 188 V CB -1.119 30.660 31.823 -0.074 0.000 0.721 188 V HN 0.893 nan 8.190 nan 0.000 0.483 189 N N 1.548 120.156 118.700 -0.153 0.000 2.573 189 N HA -0.153 4.587 4.740 0.000 0.000 0.187 189 N C 1.387 176.820 175.510 -0.130 0.000 1.107 189 N CA 1.799 54.760 53.050 -0.149 0.000 0.918 189 N CB -1.019 37.423 38.487 -0.075 0.000 0.966 189 N HN 0.720 nan 8.380 nan 0.000 0.448 190 I N -3.502 116.961 120.570 -0.177 0.000 3.444 190 I HA 0.124 4.294 4.170 0.000 0.000 0.287 190 I C 0.861 176.936 176.117 -0.069 0.000 1.302 190 I CA 0.564 61.766 61.300 -0.163 0.000 1.368 190 I CB -0.120 37.649 38.000 -0.384 0.000 1.048 190 I HN 0.007 nan 8.210 nan 0.000 0.487 191 L N 2.045 123.197 121.223 -0.118 0.000 2.700 191 L HA 0.419 4.759 4.340 0.000 0.000 0.234 191 L C 0.377 177.271 176.870 0.040 0.000 1.156 191 L CA -0.098 54.709 54.840 -0.056 0.000 0.946 191 L CB -0.169 41.670 42.059 -0.366 0.000 1.216 191 L HN 0.450 nan 8.230 nan 0.000 0.493 192 M N -1.855 117.749 119.600 0.005 0.000 2.622 192 M HA 0.685 5.165 4.480 0.000 0.000 0.276 192 M C -3.106 173.206 176.300 0.020 0.000 1.265 192 M CA -1.695 53.604 55.300 -0.002 0.000 0.850 192 M CB 2.585 35.141 32.600 -0.073 0.000 1.720 192 M HN -0.359 nan 8.290 nan 0.000 0.465 193 P HA 0.412 nan 4.420 nan 0.000 0.289 193 P C -1.215 176.100 177.300 0.025 0.000 1.300 193 P CA -0.229 62.890 63.100 0.033 0.000 0.828 193 P CB 0.905 32.628 31.700 0.038 0.000 1.235 194 E N 0.593 120.809 120.200 0.027 0.000 2.349 194 E HA 0.154 4.504 4.350 0.000 0.000 0.265 194 E C -1.264 175.356 176.600 0.032 0.000 1.064 194 E CA -1.350 55.064 56.400 0.025 0.000 0.886 194 E CB 0.088 29.799 29.700 0.018 0.000 1.036 194 E HN 0.418 nan 8.360 nan 0.000 0.413 195 P HA 0.010 nan 4.420 nan 0.000 0.241 195 P C 0.211 177.544 177.300 0.056 0.000 1.191 195 P CA 0.311 63.435 63.100 0.040 0.000 0.771 195 P CB 0.524 32.252 31.700 0.046 0.000 0.929 196 D N 0.943 121.399 120.400 0.094 0.000 2.104 196 D HA -0.174 4.466 4.640 0.000 0.000 0.194 196 D C 2.037 178.368 176.300 0.053 0.000 0.994 196 D CA 1.009 55.105 54.000 0.159 0.000 0.830 196 D CB -0.366 40.539 40.800 0.175 0.000 0.959 196 D HN 0.206 nan 8.370 nan 0.000 0.452 197 R N 0.719 121.227 120.500 0.012 0.000 2.168 197 R HA -0.195 4.145 4.340 0.000 0.000 0.242 197 R C 2.176 178.450 176.300 -0.044 0.000 1.123 197 R CA 2.362 58.450 56.100 -0.021 0.000 0.928 197 R CB -0.257 30.033 30.300 -0.016 0.000 0.873 197 R HN 0.038 nan 8.270 nan 0.000 0.434 198 S N -0.359 115.307 115.700 -0.057 0.000 2.428 198 S HA -0.013 4.457 4.470 0.000 0.000 0.230 198 S C 1.808 176.314 174.600 -0.157 0.000 1.014 198 S CA 1.003 59.153 58.200 -0.084 0.000 0.957 198 S CB -0.102 63.062 63.200 -0.061 0.000 0.784 198 S HN 0.376 nan 8.310 nan 0.000 0.499 199 R N -0.083 120.281 120.500 -0.226 0.000 2.200 199 R HA 0.121 4.461 4.340 0.000 0.000 0.208 199 R C 2.165 177.910 176.300 -0.927 0.000 1.033 199 R CA 0.373 56.172 56.100 -0.502 0.000 1.000 199 R CB -0.198 29.832 30.300 -0.450 0.000 0.906 199 R HN 0.497 nan 8.270 nan 0.000 0.462 200 H N 0.787 119.468 119.070 -0.649 0.000 2.352 200 H HA -0.147 4.409 4.556 0.000 0.000 0.299 200 H C 0.950 176.098 175.328 -0.300 0.000 1.097 200 H CA 1.739 57.519 56.048 -0.446 0.000 1.311 200 H CB 0.358 30.059 29.762 -0.101 0.000 1.377 200 H HN 0.130 nan 8.280 nan 0.000 0.504 201 D N -0.282 119.993 120.400 -0.208 0.000 2.149 201 D HA -0.138 4.502 4.640 0.000 0.000 0.198 201 D C 2.436 178.602 176.300 -0.224 0.000 0.990 201 D CA 1.529 55.422 54.000 -0.179 0.000 0.839 201 D CB -0.203 40.527 40.800 -0.117 0.000 0.948 201 D HN 0.484 nan 8.370 nan 0.000 0.460 202 S N -0.499 115.026 115.700 -0.291 0.000 2.387 202 S HA -0.164 4.306 4.470 0.000 0.000 0.226 202 S C 2.003 176.521 174.600 -0.137 0.000 1.026 202 S CA 0.496 58.569 58.200 -0.211 0.000 0.972 202 S CB -0.718 62.367 63.200 -0.192 0.000 0.814 202 S HN 0.192 nan 8.310 nan 0.000 0.477 203 Y N 2.136 122.316 120.300 -0.200 0.000 2.181 203 Y HA 0.089 4.639 4.550 0.000 0.000 0.288 203 Y C 2.352 178.082 175.900 -0.283 0.000 1.146 203 Y CA -0.167 57.785 58.100 -0.247 0.000 1.164 203 Y CB -1.030 37.246 38.460 -0.306 0.000 0.982 203 Y HN 0.251 nan 8.280 nan 0.000 0.515 204 I N -1.067 119.370 120.570 -0.222 0.000 2.226 204 I HA -0.307 3.864 4.170 0.000 0.000 0.245 204 I C 2.620 178.685 176.117 -0.087 0.000 1.100 204 I CA 1.818 62.971 61.300 -0.245 0.000 1.374 204 I CB -0.523 37.297 38.000 -0.299 0.000 1.057 204 I HN 0.187 nan 8.210 nan 0.000 0.413 205 S N 0.672 116.328 115.700 -0.074 0.000 2.383 205 S HA -0.195 4.275 4.470 0.000 0.000 0.227 205 S C 2.246 176.827 174.600 -0.033 0.000 1.026 205 S CA 1.131 59.308 58.200 -0.037 0.000 0.981 205 S CB -0.228 62.943 63.200 -0.048 0.000 0.818 205 S HN 0.320 nan 8.310 nan 0.000 0.472 206 R N -0.986 119.496 120.500 -0.030 0.000 2.075 206 R HA -0.130 4.210 4.340 0.000 0.000 0.232 206 R C 2.224 178.509 176.300 -0.025 0.000 1.126 206 R CA 1.728 57.809 56.100 -0.031 0.000 0.963 206 R CB -0.669 29.611 30.300 -0.033 0.000 0.858 206 R HN 0.593 nan 8.270 nan 0.000 0.435 207 Y N 1.408 121.630 120.300 -0.131 0.000 2.145 207 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 207 Y C 2.124 178.002 175.900 -0.037 0.000 1.145 207 Y CA 1.751 59.785 58.100 -0.110 0.000 1.148 207 Y CB -0.185 38.185 38.460 -0.151 0.000 0.981 207 Y HN -0.008 nan 8.280 nan 0.000 0.507 208 R N -0.766 119.625 120.500 -0.182 0.000 2.120 208 R HA -0.135 4.206 4.340 0.000 0.000 0.234 208 R C 2.232 178.419 176.300 -0.188 0.000 1.123 208 R CA 1.921 57.902 56.100 -0.199 0.000 0.975 208 R CB -0.625 29.663 30.300 -0.020 0.000 0.866 208 R HN 0.567 nan 8.270 nan 0.000 0.446 209 T N -2.794 111.681 114.554 -0.132 0.000 3.035 209 T HA -0.033 4.317 4.350 0.000 0.000 0.259 209 T C 1.926 176.563 174.700 -0.105 0.000 1.078 209 T CA 1.198 63.239 62.100 -0.097 0.000 1.132 209 T CB 0.043 68.877 68.868 -0.058 0.000 0.900 209 T HN 0.297 nan 8.240 nan 0.000 0.480 210 T N -1.549 112.930 114.554 -0.124 0.000 3.015 210 T HA 0.259 4.610 4.350 0.000 0.000 0.250 210 T C 1.220 175.854 174.700 -0.110 0.000 1.057 210 T CA 0.541 62.590 62.100 -0.085 0.000 1.066 210 T CB -0.452 68.395 68.868 -0.035 0.000 0.959 210 T HN 0.315 nan 8.240 nan 0.000 0.488 211 S N 1.143 116.681 115.700 -0.271 0.000 3.476 211 S HA -0.158 4.312 4.470 0.000 0.000 0.309 211 S C -0.260 174.354 174.600 0.023 0.000 1.222 211 S CA 1.016 59.038 58.200 -0.297 0.000 0.922 211 S CB -1.923 61.186 63.200 -0.152 0.000 1.023 211 S HN 0.912 nan 8.310 nan 0.000 0.591 212 D N 1.960 122.440 120.400 0.134 0.000 2.472 212 D HA 0.413 5.054 4.640 0.000 0.000 0.234 212 D C -1.798 174.741 176.300 0.397 0.000 1.088 212 D CA -1.863 52.282 54.000 0.242 0.000 0.882 212 D CB 0.976 41.878 40.800 0.170 0.000 1.037 212 D HN 0.084 nan 8.370 nan 0.000 0.520 213 P HA 0.064 nan 4.420 nan 0.000 0.269 213 P C -0.152 177.316 177.300 0.280 0.000 1.209 213 P CA 0.078 63.279 63.100 0.169 0.000 0.776 213 P CB 1.160 32.911 31.700 0.085 0.000 0.876 214 H N 0.571 119.581 119.070 -0.099 0.000 3.457 214 H HA 0.317 4.873 4.556 0.000 0.000 0.255 214 H C 1.248 176.511 175.328 -0.107 0.000 1.082 214 H CA 0.072 56.066 56.048 -0.091 0.000 1.189 214 H CB 1.209 30.901 29.762 -0.116 0.000 1.511 214 H HN 0.264 nan 8.280 nan 0.000 0.527 215 I N 0.398 120.959 120.570 -0.015 0.000 4.866 215 I HA 0.082 4.252 4.170 0.000 0.000 0.325 215 I C 0.096 176.185 176.117 -0.046 0.000 1.240 215 I CA 0.086 61.357 61.300 -0.049 0.000 1.355 215 I CB 1.483 39.438 38.000 -0.075 0.000 1.395 215 I HN -0.034 nan 8.210 nan 0.000 0.479 216 I N 2.860 123.375 120.570 -0.091 0.000 2.662 216 I HA 0.040 4.210 4.170 0.000 0.000 0.285 216 I C 1.352 177.473 176.117 0.005 0.000 1.161 216 I CA 1.051 62.317 61.300 -0.056 0.000 1.415 216 I CB 0.103 38.010 38.000 -0.155 0.000 1.385 216 I HN 0.487 nan 8.210 nan 0.000 0.552 217 G N 5.354 114.179 108.800 0.041 0.000 2.153 217 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 217 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 217 G C 0.486 175.410 174.900 0.041 0.000 0.994 217 G CA 0.548 45.678 45.100 0.050 0.000 0.698 217 G HN 0.684 nan 8.290 nan 0.000 0.521 218 I N -1.043 119.550 120.570 0.038 0.000 4.317 218 I HA 0.461 4.631 4.170 0.000 0.000 0.289 218 I C 1.412 177.568 176.117 0.065 0.000 1.164 218 I CA 0.616 61.937 61.300 0.035 0.000 1.312 218 I CB 0.673 38.678 38.000 0.009 0.000 1.569 218 I HN 1.125 nan 8.210 nan 0.000 0.450 219 G N 2.118 110.946 108.800 0.048 0.000 2.746 219 G HA2 -0.073 3.887 3.960 0.000 0.000 0.685 219 G HA3 -0.073 3.887 3.960 0.000 0.000 0.685 219 G C -0.591 174.287 174.900 -0.037 0.000 1.350 219 G CA -0.328 44.798 45.100 0.043 0.000 0.837 219 G HN 0.505 nan 8.290 nan 0.000 0.564 220 R N -1.015 119.343 120.500 -0.236 0.000 2.833 220 R HA 0.514 4.854 4.340 0.000 0.000 0.259 220 R C -1.324 174.838 176.300 -0.231 0.000 1.047 220 R CA -0.818 55.193 56.100 -0.148 0.000 0.916 220 R CB 0.683 30.916 30.300 -0.112 0.000 1.259 220 R HN 0.822 nan 8.270 nan 0.000 0.482 221 I N 4.773 125.303 120.570 -0.067 0.000 2.359 221 I HA 0.573 4.743 4.170 0.000 0.000 0.294 221 I C -0.052 176.032 176.117 -0.054 0.000 0.987 221 I CA -0.733 60.546 61.300 -0.035 0.000 1.225 221 I CB 1.621 39.647 38.000 0.043 0.000 1.366 221 I HN 0.514 nan 8.210 nan 0.000 0.466 222 V N 1.537 121.408 119.914 -0.072 0.000 3.202 222 V HA 0.594 4.714 4.120 0.000 0.000 0.306 222 V C -0.409 175.615 176.094 -0.117 0.000 1.283 222 V CA -0.679 61.573 62.300 -0.080 0.000 1.065 222 V CB 1.858 33.628 31.823 -0.088 0.000 1.079 222 V HN 0.595 nan 8.190 nan 0.000 0.448 223 T N 1.646 116.131 114.554 -0.115 0.000 2.744 223 T HA 0.733 5.083 4.350 0.000 0.000 0.291 223 T C 0.296 174.859 174.700 -0.228 0.000 0.957 223 T CA 0.420 62.422 62.100 -0.164 0.000 1.002 223 T CB 0.859 69.682 68.868 -0.074 0.000 0.919 223 T HN 1.327 nan 8.240 nan 0.000 0.468 224 G N 1.721 110.228 108.800 -0.490 0.000 2.667 224 G HA2 0.718 4.678 3.960 0.000 0.000 0.310 224 G HA3 0.718 4.678 3.960 0.000 0.000 0.310 224 G C -1.208 173.547 174.900 -0.241 0.000 1.259 224 G CA -0.814 44.042 45.100 -0.406 0.000 1.019 224 G HN 0.677 nan 8.290 nan 0.000 0.496 225 K N -0.021 120.481 120.400 0.170 0.000 2.535 225 K HA 0.398 4.719 4.320 0.000 0.000 0.250 225 K C -0.142 176.804 176.600 0.577 0.000 0.948 225 K CA -0.713 55.772 56.287 0.331 0.000 0.796 225 K CB 1.802 34.424 32.500 0.203 0.000 1.216 225 K HN 0.598 nan 8.250 nan 0.000 0.432 226 R N 2.015 122.824 120.500 0.514 0.000 2.574 226 R HA 0.280 4.620 4.340 0.000 0.000 0.266 226 R C 1.237 177.672 176.300 0.225 0.000 1.157 226 R CA -0.701 55.645 56.100 0.411 0.000 1.187 226 R CB 0.396 30.800 30.300 0.173 0.000 1.179 226 R HN 0.638 nan 8.270 nan 0.000 0.600 227 R N 0.970 121.414 120.500 -0.094 0.000 2.081 227 R HA -0.159 4.181 4.340 0.000 0.000 0.235 227 R C 0.839 177.000 176.300 -0.232 0.000 1.131 227 R CA 2.287 58.083 56.100 -0.507 0.000 0.960 227 R CB -0.309 29.274 30.300 -1.195 0.000 0.856 227 R HN 0.772 nan 8.270 nan 0.000 0.436 228 D N -1.517 118.794 120.400 -0.148 0.000 2.338 228 D HA 0.066 4.706 4.640 0.000 0.000 0.239 228 D C 1.014 177.310 176.300 -0.008 0.000 1.095 228 D CA 0.805 54.757 54.000 -0.079 0.000 0.888 228 D CB 0.269 41.026 40.800 -0.072 0.000 0.899 228 D HN 0.453 nan 8.370 nan 0.000 0.525 229 G N -0.118 108.705 108.800 0.039 0.000 2.225 229 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 229 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 229 G C 0.563 175.520 174.900 0.095 0.000 0.988 229 G CA 0.421 45.567 45.100 0.076 0.000 0.625 229 G HN 0.839 nan 8.290 nan 0.000 0.527 230 T N 1.005 115.615 114.554 0.094 0.000 2.901 230 T HA 0.517 4.868 4.350 0.000 0.000 0.301 230 T C 0.656 175.481 174.700 0.209 0.000 1.012 230 T CA 0.721 62.891 62.100 0.117 0.000 1.135 230 T CB 1.373 70.289 68.868 0.081 0.000 0.936 230 T HN 1.180 nan 8.240 nan 0.000 0.539 231 T N 0.936 115.599 114.554 0.182 0.000 2.918 231 T HA 0.709 5.059 4.350 0.000 0.000 0.283 231 T C -0.433 174.434 174.700 0.278 0.000 1.001 231 T CA -0.982 61.227 62.100 0.182 0.000 1.041 231 T CB 0.647 69.565 68.868 0.084 0.000 1.028 231 T HN 0.978 nan 8.240 nan 0.000 0.511 232 F N -1.345 118.628 119.950 0.040 0.000 2.703 232 F HA 0.686 5.213 4.527 0.000 0.000 0.308 232 F C -3.327 172.487 175.800 0.024 0.000 1.126 232 F CA -2.501 55.511 58.000 0.020 0.000 0.959 232 F CB 0.830 39.826 39.000 -0.008 0.000 1.297 232 F HN 0.438 nan 8.300 nan 0.000 0.441 233 P HA 0.427 nan 4.420 nan 0.000 0.280 233 P C -1.274 176.092 177.300 0.109 0.000 1.244 233 P CA -0.165 62.962 63.100 0.045 0.000 0.784 233 P CB 1.643 33.396 31.700 0.089 0.000 0.913 234 M N 0.694 120.292 119.600 -0.003 0.000 2.465 234 M HA 0.432 4.912 4.480 0.000 0.000 0.284 234 M C -0.950 175.376 176.300 0.043 0.000 1.212 234 M CA -0.938 54.405 55.300 0.072 0.000 0.910 234 M CB 2.655 35.279 32.600 0.041 0.000 1.725 234 M HN 0.271 nan 8.290 nan 0.000 0.477 235 H N 2.120 121.204 119.070 0.024 0.000 2.487 235 H HA 0.714 5.270 4.556 0.000 0.000 0.333 235 H C -2.151 173.208 175.328 0.051 0.000 1.114 235 H CA -0.502 55.554 56.048 0.014 0.000 1.310 235 H CB 1.821 31.578 29.762 -0.008 0.000 1.462 235 H HN 0.709 nan 8.280 nan 0.000 0.516 236 L N 3.376 124.188 121.223 -0.685 0.000 2.385 236 L HA 0.342 4.682 4.340 0.000 0.000 0.273 236 L C -1.110 175.612 176.870 -0.248 0.000 0.990 236 L CA -0.335 54.339 54.840 -0.278 0.000 0.821 236 L CB 2.048 44.012 42.059 -0.158 0.000 1.279 236 L HN 0.550 nan 8.230 nan 0.000 0.412 237 S N 5.721 121.454 115.700 0.055 0.000 2.500 237 S HA 0.757 5.227 4.470 0.000 0.000 0.301 237 S C -0.793 173.927 174.600 0.199 0.000 1.092 237 S CA -0.636 57.663 58.200 0.166 0.000 1.030 237 S CB 1.709 65.086 63.200 0.295 0.000 1.031 237 S HN 0.388 nan 8.310 nan 0.000 0.483 238 I N 2.235 122.890 120.570 0.142 0.000 2.474 238 I HA 0.615 4.785 4.170 0.000 0.000 0.294 238 I C 0.609 176.835 176.117 0.183 0.000 1.005 238 I CA -0.387 60.991 61.300 0.129 0.000 1.113 238 I CB 1.373 39.401 38.000 0.046 0.000 1.289 238 I HN 0.812 nan 8.210 nan 0.000 0.436 239 G N 3.942 112.869 108.800 0.212 0.000 2.482 239 G HA2 0.555 4.515 3.960 0.000 0.000 0.317 239 G HA3 0.555 4.515 3.960 0.000 0.000 0.317 239 G C -1.120 173.894 174.900 0.190 0.000 1.241 239 G CA -0.405 44.825 45.100 0.216 0.000 0.967 239 G HN 0.592 nan 8.290 nan 0.000 0.482 240 E N 0.888 121.175 120.200 0.146 0.000 2.179 240 E HA 0.653 5.003 4.350 0.000 0.000 0.275 240 E C -0.382 176.209 176.600 -0.014 0.000 0.945 240 E CA -0.448 55.980 56.400 0.048 0.000 0.792 240 E CB 1.217 30.999 29.700 0.137 0.000 1.125 240 E HN 0.414 nan 8.360 nan 0.000 0.397 241 M N 1.776 121.308 119.600 -0.113 0.000 2.716 241 M HA 0.379 4.859 4.480 0.000 0.000 0.278 241 M C -1.136 175.134 176.300 -0.051 0.000 1.281 241 M CA -0.931 54.342 55.300 -0.045 0.000 0.814 241 M CB 2.612 35.204 32.600 -0.013 0.000 1.719 241 M HN 0.322 nan 8.290 nan 0.000 0.457 242 Q N 0.690 120.492 119.800 0.005 0.000 2.359 242 Q HA 0.694 5.034 4.340 0.000 0.000 0.274 242 Q C -1.629 174.409 176.000 0.062 0.000 1.074 242 Q CA -0.476 55.353 55.803 0.044 0.000 0.810 242 Q CB 2.842 31.584 28.738 0.007 0.000 1.342 242 Q HN 0.735 nan 8.270 nan 0.000 0.427 243 S N -0.758 115.027 115.700 0.141 0.000 2.533 243 S HA 0.553 5.023 4.470 0.000 0.000 0.271 243 S C 0.100 174.775 174.600 0.125 0.000 1.143 243 S CA 0.413 58.642 58.200 0.048 0.000 0.891 243 S CB 1.280 64.357 63.200 -0.204 0.000 1.105 243 S HN 0.917 nan 8.310 nan 0.000 0.468 244 G N 2.201 111.031 108.800 0.050 0.000 2.416 244 G HA2 0.006 3.966 3.960 0.000 0.000 0.301 244 G HA3 0.006 3.966 3.960 0.000 0.000 0.301 244 G C 1.506 176.436 174.900 0.051 0.000 0.985 244 G CA 1.396 46.526 45.100 0.051 0.000 0.934 244 G HN 2.268 nan 8.290 nan 0.000 0.513 245 G N -1.043 107.780 108.800 0.038 0.000 2.396 245 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 245 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 245 G C 0.439 175.339 174.900 0.001 0.000 1.069 245 G CA 1.298 46.407 45.100 0.015 0.000 0.633 245 G HN 1.812 nan 8.290 nan 0.000 0.517 246 E N 2.304 122.511 120.200 0.011 0.000 2.266 246 E HA 0.594 4.944 4.350 0.000 0.000 0.277 246 E C -2.622 173.899 176.600 -0.132 0.000 1.018 246 E CA -2.290 54.057 56.400 -0.089 0.000 0.840 246 E CB 1.992 31.593 29.700 -0.163 0.000 1.082 246 E HN 0.304 nan 8.360 nan 0.000 0.395 247 P HA 0.085 nan 4.420 nan 0.000 0.275 247 P C -1.412 175.510 177.300 -0.630 0.000 1.228 247 P CA -0.105 62.794 63.100 -0.335 0.000 0.786 247 P CB 0.354 31.871 31.700 -0.306 0.000 0.927 248 Y N 0.524 120.522 120.300 -0.503 0.000 2.492 248 Y HA 0.507 5.057 4.550 0.000 0.000 0.346 248 Y C -0.110 175.401 175.900 -0.648 0.000 0.997 248 Y CA -0.460 57.405 58.100 -0.392 0.000 1.025 248 Y CB 1.786 40.136 38.460 -0.184 0.000 1.263 248 Y HN 0.197 nan 8.280 nan 0.000 0.454 249 F N 0.239 120.265 119.950 0.126 0.000 2.546 249 F HA 0.716 5.243 4.527 0.000 0.000 0.320 249 F C -0.093 175.721 175.800 0.024 0.000 1.076 249 F CA -0.854 57.185 58.000 0.066 0.000 0.928 249 F CB 2.276 41.297 39.000 0.034 0.000 1.189 249 F HN 0.212 nan 8.300 nan 0.000 0.465 250 T N 0.980 115.605 114.554 0.117 0.000 2.824 250 T HA 0.672 5.022 4.350 0.000 0.000 0.282 250 T C -0.219 174.348 174.700 -0.220 0.000 0.993 250 T CA -0.905 61.126 62.100 -0.116 0.000 0.967 250 T CB 1.626 70.378 68.868 -0.193 0.000 0.960 250 T HN 0.878 nan 8.240 nan 0.000 0.441 251 G N 1.649 110.253 108.800 -0.328 0.000 2.530 251 G HA2 0.662 4.622 3.960 0.000 0.000 0.316 251 G HA3 0.662 4.622 3.960 0.000 0.000 0.316 251 G C -1.301 173.377 174.900 -0.369 0.000 1.298 251 G CA -0.553 44.414 45.100 -0.221 0.000 0.948 251 G HN 0.554 nan 8.290 nan 0.000 0.486 252 F N 2.083 122.079 119.950 0.077 0.000 2.402 252 F HA 0.467 4.994 4.527 0.000 0.000 0.355 252 F C 0.257 176.114 175.800 0.094 0.000 1.123 252 F CA -0.811 57.237 58.000 0.080 0.000 1.021 252 F CB 2.228 41.274 39.000 0.078 0.000 1.160 252 F HN 0.187 nan 8.300 nan 0.000 0.451 253 V N 2.879 122.946 119.914 0.255 0.000 2.612 253 V HA 0.913 5.033 4.120 0.000 0.000 0.301 253 V C -0.007 176.201 176.094 0.189 0.000 1.046 253 V CA -0.916 61.511 62.300 0.212 0.000 0.946 253 V CB 1.571 33.540 31.823 0.243 0.000 1.003 253 V HN 0.723 nan 8.190 nan 0.000 0.459 254 R N 1.471 122.077 120.500 0.178 0.000 2.500 254 R HA 0.496 4.836 4.340 0.000 0.000 0.299 254 R C -0.755 175.631 176.300 0.143 0.000 1.038 254 R CA -0.791 55.394 56.100 0.141 0.000 0.903 254 R CB 0.763 31.144 30.300 0.135 0.000 1.177 254 R HN 0.839 nan 8.270 nan 0.000 0.455 255 D N 2.005 122.478 120.400 0.122 0.000 2.434 255 D HA 0.089 4.729 4.640 0.000 0.000 0.252 255 D C 0.059 176.454 176.300 0.158 0.000 1.185 255 D CA -0.158 53.931 54.000 0.148 0.000 0.886 255 D CB 1.040 41.840 40.800 -0.000 0.000 1.148 255 D HN 0.331 nan 8.370 nan 0.000 0.483 256 L N 3.852 125.189 121.223 0.190 0.000 2.965 256 L HA 0.156 4.496 4.340 0.000 0.000 0.254 256 L C 1.922 178.923 176.870 0.218 0.000 1.220 256 L CA 0.162 55.100 54.840 0.163 0.000 1.023 256 L CB -0.177 41.908 42.059 0.044 0.000 1.355 256 L HN 0.424 nan 8.230 nan 0.000 0.545 257 T N -1.390 113.280 114.554 0.193 0.000 2.737 257 T HA -0.207 4.143 4.350 0.000 0.000 0.265 257 T C 1.675 176.435 174.700 0.100 0.000 1.038 257 T CA 1.541 63.723 62.100 0.136 0.000 1.144 257 T CB 0.161 69.061 68.868 0.054 0.000 0.866 257 T HN 0.361 nan 8.240 nan 0.000 0.434 258 E N 0.343 120.593 120.200 0.083 0.000 2.077 258 E HA -0.211 4.139 4.350 0.000 0.000 0.193 258 E C 2.119 178.705 176.600 -0.023 0.000 0.989 258 E CA 1.085 57.482 56.400 -0.004 0.000 0.800 258 E CB -0.048 29.609 29.700 -0.072 0.000 0.746 258 E HN 0.656 nan 8.360 nan 0.000 0.452 259 H N -0.218 118.863 119.070 0.018 0.000 2.357 259 H HA -0.117 4.439 4.556 0.000 0.000 0.301 259 H C 2.187 177.528 175.328 0.021 0.000 1.082 259 H CA 1.498 57.557 56.048 0.018 0.000 1.342 259 H CB -0.065 29.711 29.762 0.024 0.000 1.389 259 H HN 0.327 nan 8.280 nan 0.000 0.511 260 Q N 0.846 120.747 119.800 0.169 0.000 2.224 260 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 260 Q C 2.063 178.102 176.000 0.065 0.000 0.970 260 Q CA 0.902 56.766 55.803 0.102 0.000 0.865 260 Q CB 0.266 29.061 28.738 0.097 0.000 0.922 260 Q HN 0.541 nan 8.270 nan 0.000 0.445 261 Q N -0.830 119.001 119.800 0.052 0.000 2.049 261 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 261 Q C 1.981 177.987 176.000 0.010 0.000 0.971 261 Q CA 1.708 57.526 55.803 0.025 0.000 0.833 261 Q CB 0.143 28.887 28.738 0.011 0.000 0.896 261 Q HN 0.358 nan 8.270 nan 0.000 0.434 262 T N 1.135 115.688 114.554 -0.002 0.000 2.833 262 T HA -0.194 4.156 4.350 0.000 0.000 0.269 262 T C 1.725 176.429 174.700 0.005 0.000 1.054 262 T CA 1.291 63.383 62.100 -0.013 0.000 1.135 262 T CB -0.077 68.764 68.868 -0.045 0.000 0.869 262 T HN 0.298 nan 8.240 nan 0.000 0.466 263 Q N 0.442 120.257 119.800 0.025 0.000 2.020 263 Q HA -0.012 4.328 4.340 0.000 0.000 0.198 263 Q C 2.545 178.558 176.000 0.023 0.000 0.974 263 Q CA 1.307 57.128 55.803 0.030 0.000 0.829 263 Q CB -0.257 28.510 28.738 0.048 0.000 0.894 263 Q HN 0.521 nan 8.270 nan 0.000 0.433 264 A N 0.670 123.504 122.820 0.024 0.000 1.930 264 A HA -0.197 4.123 4.320 0.000 0.000 0.217 264 A C 2.038 179.629 177.584 0.013 0.000 1.175 264 A CA 1.574 53.623 52.037 0.019 0.000 0.627 264 A CB -0.506 18.507 19.000 0.022 0.000 0.815 264 A HN 0.293 nan 8.150 nan 0.000 0.443 265 R N 0.141 120.647 120.500 0.009 0.000 2.066 265 R HA 0.018 4.358 4.340 0.000 0.000 0.232 265 R C 1.897 178.199 176.300 0.003 0.000 1.131 265 R CA 1.635 57.738 56.100 0.004 0.000 0.955 265 R CB -0.870 29.430 30.300 -0.001 0.000 0.851 265 R HN 0.484 nan 8.270 nan 0.000 0.432 266 L N 0.330 121.555 121.223 0.004 0.000 2.127 266 L HA -0.212 4.128 4.340 0.000 0.000 0.211 266 L C 2.721 179.594 176.870 0.005 0.000 1.089 266 L CA 1.674 56.516 54.840 0.003 0.000 0.757 266 L CB -0.488 41.573 42.059 0.004 0.000 0.899 266 L HN 0.455 nan 8.230 nan 0.000 0.434 267 Q N 0.272 120.077 119.800 0.008 0.000 2.016 267 Q HA -0.248 4.092 4.340 0.000 0.000 0.200 267 Q C 2.089 178.093 176.000 0.007 0.000 0.978 267 Q CA 1.894 57.703 55.803 0.008 0.000 0.833 267 Q CB 0.041 28.786 28.738 0.011 0.000 0.895 267 Q HN 0.624 nan 8.270 nan 0.000 0.427 268 E N 0.089 120.293 120.200 0.007 0.000 2.265 268 E HA -0.172 4.178 4.350 0.000 0.000 0.196 268 E C 1.061 177.663 176.600 0.004 0.000 0.996 268 E CA 0.790 57.194 56.400 0.006 0.000 0.832 268 E CB -0.195 29.509 29.700 0.006 0.000 0.756 268 E HN 0.371 nan 8.360 nan 0.000 0.491 269 L N 1.545 122.770 121.223 0.003 0.000 2.737 269 L HA 0.159 4.499 4.340 0.000 0.000 0.236 269 L C 0.527 177.398 176.870 0.002 0.000 1.219 269 L CA -0.205 54.636 54.840 0.002 0.000 1.021 269 L CB -0.946 41.113 42.059 0.000 0.000 1.291 269 L HN 0.325 nan 8.230 nan 0.000 0.470 270 Q N 0.000 119.802 119.800 0.003 0.000 2.315 270 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 270 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 270 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 270 Q HN 0.000 nan 8.270 nan 0.000 0.481