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 1lt0_1_A DATA FIRST_RESID 153 DATA SEQUENCE PDAMIVIDGH GIIQLFSTAA ERLFGWSELE AIGQNVNILM PEPDRSRHDS DATA SEQUENCE YISRYRTTSD PHIIGIGRIV TGKRRDGTTF PMHLSIGEMQ SGGEPYFTGF DATA SEQUENCE VRDLTEHQQT QARLQEL 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 0.000 177.343 177.300 0.071 0.000 1.155 153 P CA 0.000 63.144 63.100 0.073 0.000 0.800 153 P CB 0.000 31.729 31.700 0.048 0.000 0.726 154 D N 1.379 121.838 120.400 0.098 0.000 2.206 154 D HA 0.269 4.909 4.640 0.000 0.000 0.272 154 D C 0.402 176.744 176.300 0.070 0.000 1.196 154 D CA -0.223 53.828 54.000 0.086 0.000 1.012 154 D CB -0.137 40.728 40.800 0.108 0.000 1.139 154 D HN 0.235 nan 8.370 nan 0.000 0.522 155 A N -0.494 122.368 122.820 0.069 0.000 2.396 155 A HA 0.401 4.721 4.320 0.000 0.000 0.279 155 A C 0.082 177.681 177.584 0.024 0.000 1.165 155 A CA -0.294 51.762 52.037 0.032 0.000 0.824 155 A CB -0.627 18.420 19.000 0.079 0.000 1.100 155 A HN 0.535 nan 8.150 nan 0.000 0.516 156 M N 3.653 123.209 119.600 -0.073 0.000 2.327 156 M HA 0.698 5.178 4.480 0.000 0.000 0.298 156 M C -2.146 174.052 176.300 -0.170 0.000 1.065 156 M CA -0.674 54.517 55.300 -0.181 0.000 0.916 156 M CB 1.372 33.864 32.600 -0.180 0.000 1.630 156 M HN 0.486 nan 8.290 nan 0.000 0.442 157 I N 4.499 124.978 120.570 -0.153 0.000 2.545 157 I HA 0.558 4.728 4.170 0.000 0.000 0.292 157 I C -0.969 175.133 176.117 -0.025 0.000 1.040 157 I CA -0.598 60.693 61.300 -0.014 0.000 1.068 157 I CB 2.327 40.354 38.000 0.045 0.000 1.251 157 I HN 0.398 nan 8.210 nan 0.000 0.424 158 V N 6.284 126.226 119.914 0.046 0.000 2.604 158 V HA 0.605 4.725 4.120 0.000 0.000 0.305 158 V C -0.180 175.994 176.094 0.134 0.000 1.043 158 V CA -0.634 61.711 62.300 0.075 0.000 0.888 158 V CB 1.839 33.702 31.823 0.066 0.000 0.995 158 V HN 0.630 nan 8.190 nan 0.000 0.429 159 I N 0.657 121.334 120.570 0.178 0.000 2.892 159 I HA 0.793 4.963 4.170 0.000 0.000 0.306 159 I C -0.334 175.860 176.117 0.127 0.000 1.078 159 I CA -0.861 60.534 61.300 0.157 0.000 1.032 159 I CB 2.266 40.358 38.000 0.153 0.000 1.229 159 I HN 0.644 nan 8.210 nan 0.000 0.435 160 D N 2.968 123.357 120.400 -0.018 0.000 2.425 160 D HA 0.216 4.856 4.640 0.000 0.000 0.274 160 D C 1.347 177.499 176.300 -0.246 0.000 1.242 160 D CA -0.084 53.679 54.000 -0.395 0.000 1.060 160 D CB 0.192 40.779 40.800 -0.354 0.000 1.112 160 D HN 0.748 nan 8.370 nan 0.000 0.561 161 G N -2.021 106.523 108.800 -0.426 0.000 2.509 161 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 161 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 161 G C 0.907 175.650 174.900 -0.261 0.000 1.124 161 G CA 0.509 45.439 45.100 -0.283 0.000 0.776 161 G HN 0.529 nan 8.290 nan 0.000 0.547 162 H N -0.355 118.715 119.070 -0.001 0.000 2.549 162 H HA 0.237 4.793 4.556 0.000 0.000 0.279 162 H C 2.049 177.391 175.328 0.024 0.000 1.018 162 H CA 0.180 56.231 56.048 0.006 0.000 1.175 162 H CB 0.364 30.114 29.762 -0.020 0.000 1.485 162 H HN 0.382 nan 8.280 nan 0.000 0.543 163 G N 1.182 110.053 108.800 0.119 0.000 2.159 163 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 163 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 163 G C 0.127 175.059 174.900 0.053 0.000 0.977 163 G CA -0.108 45.059 45.100 0.111 0.000 0.652 163 G HN 0.192 nan 8.290 nan 0.000 0.531 164 I N 1.710 122.306 120.570 0.045 0.000 2.441 164 I HA 0.293 4.463 4.170 0.000 0.000 0.287 164 I C 1.422 177.538 176.117 -0.002 0.000 1.049 164 I CA -1.268 60.032 61.300 0.001 0.000 1.381 164 I CB 0.706 38.714 38.000 0.013 0.000 1.409 164 I HN 0.064 nan 8.210 nan 0.000 0.523 165 I N 6.610 127.148 120.570 -0.054 0.000 2.668 165 I HA -0.084 4.086 4.170 0.000 0.000 0.285 165 I C 1.299 177.415 176.117 -0.002 0.000 1.168 165 I CA 0.117 61.392 61.300 -0.041 0.000 1.424 165 I CB 0.559 38.461 38.000 -0.163 0.000 1.377 165 I HN 0.582 nan 8.210 nan 0.000 0.560 166 Q N 5.837 125.675 119.800 0.064 0.000 2.387 166 Q HA 0.373 4.713 4.340 0.000 0.000 0.208 166 Q C 0.033 176.077 176.000 0.073 0.000 0.935 166 Q CA 0.864 56.718 55.803 0.085 0.000 0.891 166 Q CB 0.595 29.429 28.738 0.160 0.000 1.007 166 Q HN 0.568 nan 8.270 nan 0.000 0.548 167 L N -0.282 120.998 121.223 0.096 0.000 2.388 167 L HA 0.542 4.882 4.340 0.000 0.000 0.264 167 L C -1.326 175.671 176.870 0.212 0.000 0.998 167 L CA -0.872 54.035 54.840 0.112 0.000 0.817 167 L CB 2.331 44.427 42.059 0.061 0.000 1.338 167 L HN -0.101 nan 8.230 nan 0.000 0.414 168 F N 1.522 121.476 119.950 0.008 0.000 2.730 168 F HA 0.356 4.883 4.527 0.000 0.000 0.335 168 F C 0.226 176.055 175.800 0.048 0.000 1.212 168 F CA -0.617 57.396 58.000 0.021 0.000 1.016 168 F CB 1.712 40.726 39.000 0.024 0.000 1.290 168 F HN 0.494 nan 8.300 nan 0.000 0.495 169 S N 2.612 118.260 115.700 -0.087 0.000 2.589 169 S HA 0.158 4.628 4.470 0.000 0.000 0.265 169 S C 1.095 175.664 174.600 -0.051 0.000 1.342 169 S CA 0.162 58.334 58.200 -0.047 0.000 1.005 169 S CB 1.248 64.416 63.200 -0.052 0.000 0.909 169 S HN 0.690 nan 8.310 nan 0.000 0.555 170 T N 1.932 116.493 114.554 0.011 0.000 2.720 170 T HA -0.110 4.240 4.350 0.000 0.000 0.268 170 T C 2.127 176.828 174.700 0.002 0.000 1.037 170 T CA 1.741 63.861 62.100 0.033 0.000 1.144 170 T CB -0.960 67.928 68.868 0.033 0.000 0.864 170 T HN 0.851 nan 8.240 nan 0.000 0.444 171 A N 1.163 123.969 122.820 -0.024 0.000 1.969 171 A HA 0.236 4.556 4.320 0.000 0.000 0.218 171 A C 2.579 180.122 177.584 -0.068 0.000 1.169 171 A CA 1.622 53.639 52.037 -0.033 0.000 0.635 171 A CB -0.861 18.129 19.000 -0.017 0.000 0.810 171 A HN 0.513 nan 8.150 nan 0.000 0.445 172 A N -0.207 122.516 122.820 -0.162 0.000 1.968 172 A HA -0.086 4.234 4.320 0.000 0.000 0.217 172 A C 1.881 179.398 177.584 -0.112 0.000 1.169 172 A CA 1.372 53.238 52.037 -0.285 0.000 0.638 172 A CB -0.359 18.073 19.000 -0.947 0.000 0.812 172 A HN 0.631 nan 8.150 nan 0.000 0.446 173 E N -0.209 119.995 120.200 0.006 0.000 2.047 173 E HA -0.159 4.191 4.350 0.000 0.000 0.191 173 E C 2.265 178.975 176.600 0.184 0.000 0.987 173 E CA 1.000 57.586 56.400 0.309 0.000 0.799 173 E CB -0.195 29.657 29.700 0.253 0.000 0.752 173 E HN 0.521 nan 8.360 nan 0.000 0.449 174 R N 0.300 120.837 120.500 0.063 0.000 2.120 174 R HA -0.110 4.230 4.340 0.000 0.000 0.234 174 R C 2.363 178.622 176.300 -0.069 0.000 1.123 174 R CA 0.706 56.804 56.100 -0.002 0.000 0.975 174 R CB -0.227 30.059 30.300 -0.025 0.000 0.866 174 R HN 0.121 nan 8.270 nan 0.000 0.446 175 L N -0.562 120.596 121.223 -0.109 0.000 2.127 175 L HA 0.043 4.383 4.340 0.000 0.000 0.203 175 L C 1.438 178.088 176.870 -0.367 0.000 1.080 175 L CA 1.607 56.242 54.840 -0.343 0.000 0.768 175 L CB -0.029 41.736 42.059 -0.491 0.000 0.924 175 L HN -0.048 nan 8.230 nan 0.000 0.444 176 F N -0.563 119.466 119.950 0.131 0.000 2.754 176 F HA 0.360 4.888 4.527 0.000 0.000 0.297 176 F C 1.944 177.846 175.800 0.170 0.000 1.122 176 F CA 0.593 58.771 58.000 0.296 0.000 1.400 176 F CB -0.101 39.273 39.000 0.623 0.000 1.117 176 F HN 0.164 nan 8.300 nan 0.000 0.587 177 G N -0.724 108.210 108.800 0.224 0.000 2.176 177 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 177 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 177 G C -0.135 174.732 174.900 -0.056 0.000 0.979 177 G CA -0.321 44.775 45.100 -0.008 0.000 0.641 177 G HN 0.270 nan 8.290 nan 0.000 0.530 178 W N 1.953 123.407 121.300 0.256 0.000 2.417 178 W HA 0.647 5.307 4.660 0.000 0.000 0.317 178 W C 1.030 177.662 176.519 0.188 0.000 1.121 178 W CA -0.142 57.291 57.345 0.147 0.000 1.208 178 W CB 1.250 30.710 29.460 0.001 0.000 1.253 178 W HN 0.438 nan 8.180 nan 0.000 0.533 179 S N 0.810 116.711 115.700 0.335 0.000 2.614 179 S HA 0.040 4.510 4.470 0.000 0.000 0.265 179 S C 1.194 175.927 174.600 0.222 0.000 1.303 179 S CA -0.054 58.299 58.200 0.255 0.000 1.000 179 S CB 1.370 64.665 63.200 0.158 0.000 0.935 179 S HN 0.735 nan 8.310 nan 0.000 0.551 180 E N 0.993 121.333 120.200 0.234 0.000 2.077 180 E HA -0.168 4.182 4.350 0.000 0.000 0.193 180 E C 1.733 178.357 176.600 0.040 0.000 0.989 180 E CA 1.067 57.577 56.400 0.184 0.000 0.800 180 E CB -0.385 29.445 29.700 0.217 0.000 0.746 180 E HN 0.753 nan 8.360 nan 0.000 0.452 181 L N 0.574 121.830 121.223 0.055 0.000 2.083 181 L HA -0.155 4.185 4.340 0.000 0.000 0.209 181 L C 2.473 179.340 176.870 -0.005 0.000 1.083 181 L CA 1.555 56.409 54.840 0.023 0.000 0.752 181 L CB -0.250 41.832 42.059 0.038 0.000 0.899 181 L HN 0.242 nan 8.230 nan 0.000 0.433 182 E N -0.369 119.847 120.200 0.026 0.000 2.107 182 E HA -0.147 4.203 4.350 0.000 0.000 0.191 182 E C 2.226 178.738 176.600 -0.147 0.000 0.982 182 E CA 0.960 57.381 56.400 0.036 0.000 0.809 182 E CB -0.049 29.800 29.700 0.248 0.000 0.756 182 E HN 0.488 nan 8.360 nan 0.000 0.459 183 A N 1.401 124.051 122.820 -0.284 0.000 1.872 183 A HA -0.021 4.299 4.320 0.000 0.000 0.214 183 A C 1.290 178.609 177.584 -0.442 0.000 1.187 183 A CA 0.258 51.911 52.037 -0.641 0.000 0.614 183 A CB -0.424 17.770 19.000 -1.343 0.000 0.826 183 A HN 0.084 nan 8.150 nan 0.000 0.442 184 I N 0.063 120.473 120.570 -0.267 0.000 2.826 184 I HA 0.183 4.353 4.170 0.000 0.000 0.295 184 I C 1.586 177.625 176.117 -0.131 0.000 1.213 184 I CA 1.359 62.571 61.300 -0.146 0.000 1.436 184 I CB 0.192 38.159 38.000 -0.055 0.000 1.348 184 I HN 0.587 nan 8.210 nan 0.000 0.570 185 G N 4.086 112.822 108.800 -0.107 0.000 2.217 185 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 185 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 185 G C 0.216 175.040 174.900 -0.126 0.000 0.990 185 G CA -0.378 44.669 45.100 -0.089 0.000 0.627 185 G HN 0.602 nan 8.290 nan 0.000 0.522 186 Q N 0.041 119.719 119.800 -0.204 0.000 2.221 186 Q HA 0.463 4.803 4.340 0.000 0.000 0.242 186 Q C 0.133 176.007 176.000 -0.211 0.000 0.940 186 Q CA -0.599 55.055 55.803 -0.248 0.000 0.896 186 Q CB 1.059 29.545 28.738 -0.421 0.000 1.226 186 Q HN 0.380 nan 8.270 nan 0.000 0.463 187 N N -0.625 117.964 118.700 -0.184 0.000 2.525 187 N HA -0.009 4.732 4.740 0.000 0.000 0.271 187 N C 0.699 176.092 175.510 -0.196 0.000 1.194 187 N CA -0.141 52.828 53.050 -0.134 0.000 0.964 187 N CB 1.020 39.451 38.487 -0.095 0.000 1.126 187 N HN 0.367 nan 8.380 nan 0.000 0.452 188 V N 2.759 122.576 119.914 -0.162 0.000 2.913 188 V HA -0.191 3.929 4.120 0.000 0.000 0.260 188 V C 1.593 177.510 176.094 -0.296 0.000 1.098 188 V CA 2.049 64.212 62.300 -0.229 0.000 1.121 188 V CB -1.109 30.610 31.823 -0.173 0.000 0.714 188 V HN 0.910 nan 8.190 nan 0.000 0.487 189 N N 1.761 120.314 118.700 -0.245 0.000 2.443 189 N HA -0.196 4.545 4.740 0.000 0.000 0.184 189 N C 1.469 176.890 175.510 -0.149 0.000 1.037 189 N CA 2.062 54.989 53.050 -0.205 0.000 0.896 189 N CB -1.157 37.275 38.487 -0.092 0.000 0.959 189 N HN 0.705 nan 8.380 nan 0.000 0.442 190 I N -3.027 117.430 120.570 -0.189 0.000 3.083 190 I HA 0.002 4.173 4.170 0.000 0.000 0.273 190 I C 1.056 177.136 176.117 -0.062 0.000 1.297 190 I CA 0.990 62.196 61.300 -0.157 0.000 1.452 190 I CB -0.259 37.516 38.000 -0.374 0.000 1.078 190 I HN 0.036 nan 8.210 nan 0.000 0.484 191 L N 1.265 122.416 121.223 -0.120 0.000 2.640 191 L HA 0.403 4.743 4.340 0.000 0.000 0.230 191 L C 0.542 177.450 176.870 0.064 0.000 1.123 191 L CA -0.165 54.654 54.840 -0.035 0.000 0.900 191 L CB -0.147 41.695 42.059 -0.362 0.000 1.146 191 L HN 0.402 nan 8.230 nan 0.000 0.484 192 M N -1.797 117.812 119.600 0.016 0.000 2.691 192 M HA 0.730 5.210 4.480 0.000 0.000 0.293 192 M C -2.981 173.346 176.300 0.046 0.000 1.259 192 M CA -1.856 53.458 55.300 0.023 0.000 0.827 192 M CB 2.254 34.837 32.600 -0.028 0.000 1.753 192 M HN -0.364 nan 8.290 nan 0.000 0.465 193 P HA 0.384 nan 4.420 nan 0.000 0.286 193 P C -1.250 176.077 177.300 0.045 0.000 1.292 193 P CA -0.323 62.808 63.100 0.051 0.000 0.842 193 P CB 0.955 32.685 31.700 0.050 0.000 1.207 194 E N 0.857 121.082 120.200 0.042 0.000 2.374 194 E HA 0.109 4.459 4.350 0.000 0.000 0.260 194 E C -1.180 175.445 176.600 0.041 0.000 1.101 194 E CA -1.273 55.150 56.400 0.037 0.000 0.907 194 E CB 0.036 29.752 29.700 0.028 0.000 1.014 194 E HN 0.421 nan 8.360 nan 0.000 0.427 195 P HA -0.096 nan 4.420 nan 0.000 0.222 195 P C 0.422 177.758 177.300 0.061 0.000 1.153 195 P CA 0.662 63.789 63.100 0.045 0.000 0.798 195 P CB 0.408 32.136 31.700 0.047 0.000 0.796 196 D N 0.555 121.021 120.400 0.111 0.000 2.157 196 D HA -0.207 4.433 4.640 0.000 0.000 0.191 196 D C 2.100 178.479 176.300 0.132 0.000 1.004 196 D CA 1.160 55.277 54.000 0.194 0.000 0.854 196 D CB -0.500 40.422 40.800 0.203 0.000 0.936 196 D HN 0.195 nan 8.370 nan 0.000 0.446 197 R N 0.333 120.874 120.500 0.068 0.000 2.115 197 R HA -0.150 4.190 4.340 0.000 0.000 0.239 197 R C 2.329 178.634 176.300 0.008 0.000 1.133 197 R CA 1.993 58.111 56.100 0.029 0.000 0.935 197 R CB -0.221 30.088 30.300 0.015 0.000 0.853 197 R HN 0.021 nan 8.270 nan 0.000 0.433 198 S N -0.364 115.327 115.700 -0.016 0.000 2.428 198 S HA -0.003 4.467 4.470 0.000 0.000 0.230 198 S C 1.707 176.240 174.600 -0.111 0.000 1.014 198 S CA 0.793 58.965 58.200 -0.047 0.000 0.957 198 S CB -0.036 63.142 63.200 -0.038 0.000 0.784 198 S HN 0.347 nan 8.310 nan 0.000 0.499 199 R N -0.138 120.260 120.500 -0.171 0.000 2.161 199 R HA 0.093 4.433 4.340 0.000 0.000 0.213 199 R C 2.081 177.944 176.300 -0.727 0.000 1.055 199 R CA 0.389 56.216 56.100 -0.456 0.000 0.996 199 R CB -0.297 29.696 30.300 -0.511 0.000 0.901 199 R HN 0.471 nan 8.270 nan 0.000 0.456 200 H N 1.336 120.166 119.070 -0.401 0.000 2.357 200 H HA -0.173 4.383 4.556 0.000 0.000 0.296 200 H C 0.914 176.160 175.328 -0.135 0.000 1.108 200 H CA 1.921 57.869 56.048 -0.167 0.000 1.273 200 H CB 0.270 30.037 29.762 0.008 0.000 1.367 200 H HN 0.130 nan 8.280 nan 0.000 0.498 201 D N -0.605 119.755 120.400 -0.068 0.000 2.219 201 D HA -0.113 4.527 4.640 0.000 0.000 0.205 201 D C 2.376 178.609 176.300 -0.112 0.000 0.970 201 D CA 1.240 55.209 54.000 -0.052 0.000 0.851 201 D CB -0.175 40.611 40.800 -0.023 0.000 0.943 201 D HN 0.480 nan 8.370 nan 0.000 0.488 202 S N -0.598 114.971 115.700 -0.218 0.000 2.414 202 S HA -0.136 4.334 4.470 0.000 0.000 0.227 202 S C 1.947 176.489 174.600 -0.097 0.000 1.022 202 S CA 0.310 58.408 58.200 -0.171 0.000 0.958 202 S CB -0.555 62.524 63.200 -0.200 0.000 0.797 202 S HN 0.135 nan 8.310 nan 0.000 0.493 203 Y N 2.192 122.414 120.300 -0.131 0.000 2.145 203 Y HA 0.104 4.654 4.550 0.000 0.000 0.286 203 Y C 2.355 178.150 175.900 -0.174 0.000 1.145 203 Y CA 0.078 58.078 58.100 -0.167 0.000 1.148 203 Y CB -0.992 37.292 38.460 -0.293 0.000 0.981 203 Y HN 0.249 nan 8.280 nan 0.000 0.507 204 I N -0.889 119.636 120.570 -0.075 0.000 2.226 204 I HA -0.300 3.870 4.170 0.000 0.000 0.245 204 I C 2.271 178.388 176.117 -0.001 0.000 1.100 204 I CA 1.474 62.725 61.300 -0.080 0.000 1.374 204 I CB -0.516 37.435 38.000 -0.082 0.000 1.057 204 I HN 0.092 nan 8.210 nan 0.000 0.413 205 S N 0.375 116.074 115.700 -0.002 0.000 2.356 205 S HA -0.186 4.284 4.470 0.000 0.000 0.223 205 S C 2.057 176.652 174.600 -0.009 0.000 1.032 205 S CA 1.075 59.276 58.200 0.002 0.000 1.005 205 S CB -0.368 62.829 63.200 -0.005 0.000 0.867 205 S HN 0.358 nan 8.310 nan 0.000 0.449 206 R N -0.034 120.470 120.500 0.007 0.000 2.097 206 R HA -0.206 4.134 4.340 0.000 0.000 0.236 206 R C 2.284 178.577 176.300 -0.011 0.000 1.135 206 R CA 1.981 58.084 56.100 0.005 0.000 0.934 206 R CB -0.684 29.638 30.300 0.038 0.000 0.846 206 R HN 0.491 nan 8.270 nan 0.000 0.431 207 Y N 1.426 121.664 120.300 -0.103 0.000 2.128 207 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 207 Y C 2.148 178.022 175.900 -0.044 0.000 1.154 207 Y CA 1.738 59.770 58.100 -0.114 0.000 1.149 207 Y CB -0.306 38.062 38.460 -0.153 0.000 0.976 207 Y HN 0.043 nan 8.280 nan 0.000 0.505 208 R N -0.878 119.457 120.500 -0.274 0.000 2.249 208 R HA -0.109 4.232 4.340 0.000 0.000 0.230 208 R C 1.519 177.677 176.300 -0.238 0.000 1.121 208 R CA 1.636 57.563 56.100 -0.289 0.000 0.997 208 R CB -0.338 29.911 30.300 -0.085 0.000 0.867 208 R HN 0.415 nan 8.270 nan 0.000 0.465 209 T N -1.715 112.732 114.554 -0.179 0.000 3.018 209 T HA -0.023 4.327 4.350 0.000 0.000 0.246 209 T C 1.777 176.406 174.700 -0.118 0.000 1.026 209 T CA 0.918 62.945 62.100 -0.121 0.000 1.081 209 T CB 0.399 69.226 68.868 -0.069 0.000 0.970 209 T HN 0.332 nan 8.240 nan 0.000 0.475 210 T N -0.126 114.352 114.554 -0.127 0.000 3.065 210 T HA 0.160 4.510 4.350 0.000 0.000 0.252 210 T C 1.099 175.743 174.700 -0.094 0.000 1.099 210 T CA 0.409 62.458 62.100 -0.085 0.000 1.063 210 T CB -0.391 68.442 68.868 -0.059 0.000 0.948 210 T HN 0.122 nan 8.240 nan 0.000 0.506 211 S N 1.256 116.828 115.700 -0.213 0.000 3.581 211 S HA -0.134 4.336 4.470 0.000 0.000 0.354 211 S C -0.660 173.985 174.600 0.076 0.000 1.059 211 S CA 0.742 58.821 58.200 -0.201 0.000 1.060 211 S CB -1.665 61.473 63.200 -0.103 0.000 0.908 211 S HN 0.739 nan 8.310 nan 0.000 0.475 212 D N 1.556 122.053 120.400 0.163 0.000 2.454 212 D HA 0.440 5.080 4.640 0.000 0.000 0.225 212 D C -2.402 174.005 176.300 0.178 0.000 1.081 212 D CA -1.493 52.599 54.000 0.154 0.000 0.864 212 D CB 0.937 41.724 40.800 -0.023 0.000 1.040 212 D HN 0.098 nan 8.370 nan 0.000 0.517 213 P HA 0.157 nan 4.420 nan 0.000 0.271 213 P C -0.019 177.266 177.300 -0.025 0.000 1.216 213 P CA 0.192 63.211 63.100 -0.136 0.000 0.771 213 P CB 0.999 32.664 31.700 -0.059 0.000 0.864 214 H N 1.959 120.918 119.070 -0.184 0.000 2.657 214 H HA 0.151 4.707 4.556 0.000 0.000 0.262 214 H C 0.975 176.210 175.328 -0.156 0.000 0.965 214 H CA 0.196 56.160 56.048 -0.140 0.000 1.184 214 H CB 0.674 30.345 29.762 -0.151 0.000 1.443 214 H HN 0.311 nan 8.280 nan 0.000 0.462 215 I N -2.061 118.465 120.570 -0.073 0.000 4.453 215 I HA 0.226 4.396 4.170 0.000 0.000 0.342 215 I C -0.657 175.393 176.117 -0.111 0.000 1.341 215 I CA -0.334 60.906 61.300 -0.100 0.000 1.217 215 I CB 0.406 38.334 38.000 -0.121 0.000 1.545 215 I HN -0.113 nan 8.210 nan 0.000 0.557 216 I N 3.977 124.447 120.570 -0.167 0.000 2.581 216 I HA 0.315 4.485 4.170 0.000 0.000 0.285 216 I C 1.602 177.696 176.117 -0.038 0.000 1.129 216 I CA 1.128 62.348 61.300 -0.133 0.000 1.397 216 I CB -0.442 37.416 38.000 -0.237 0.000 1.399 216 I HN 0.669 nan 8.210 nan 0.000 0.537 217 G N 5.965 114.774 108.800 0.014 0.000 2.160 217 G HA2 -0.239 3.721 3.960 0.000 0.000 0.251 217 G HA3 -0.239 3.721 3.960 0.000 0.000 0.251 217 G C 0.842 175.754 174.900 0.020 0.000 1.008 217 G CA 0.025 45.145 45.100 0.034 0.000 0.724 217 G HN 0.499 nan 8.290 nan 0.000 0.514 218 I N 0.294 120.866 120.570 0.004 0.000 2.729 218 I HA 0.320 4.490 4.170 0.000 0.000 0.256 218 I C 1.764 177.890 176.117 0.015 0.000 1.115 218 I CA 1.847 63.146 61.300 -0.002 0.000 1.446 218 I CB -1.388 36.594 38.000 -0.029 0.000 1.176 218 I HN 1.373 nan 8.210 nan 0.000 0.446 219 G N 3.764 112.559 108.800 -0.009 0.000 3.399 219 G HA2 -0.152 3.808 3.960 0.000 0.000 0.685 219 G HA3 -0.152 3.808 3.960 0.000 0.000 0.685 219 G C -0.123 174.685 174.900 -0.154 0.000 0.952 219 G CA -0.016 45.063 45.100 -0.035 0.000 0.793 219 G HN 0.690 nan 8.290 nan 0.000 0.492 220 R N 1.356 121.588 120.500 -0.448 0.000 2.741 220 R HA 0.741 5.081 4.340 0.000 0.000 0.274 220 R C -1.052 175.055 176.300 -0.320 0.000 1.029 220 R CA -1.350 54.583 56.100 -0.278 0.000 0.880 220 R CB 1.041 31.251 30.300 -0.150 0.000 1.264 220 R HN 0.492 nan 8.270 nan 0.000 0.465 221 I N 2.297 122.788 120.570 -0.132 0.000 2.336 221 I HA 0.445 4.615 4.170 0.000 0.000 0.292 221 I C 0.162 176.232 176.117 -0.079 0.000 0.991 221 I CA -0.937 60.316 61.300 -0.078 0.000 1.227 221 I CB 1.706 39.700 38.000 -0.010 0.000 1.366 221 I HN 0.540 nan 8.210 nan 0.000 0.466 222 V N 1.748 121.610 119.914 -0.086 0.000 3.156 222 V HA 0.644 4.764 4.120 0.000 0.000 0.310 222 V C -0.325 175.695 176.094 -0.123 0.000 1.234 222 V CA -0.610 61.638 62.300 -0.087 0.000 1.065 222 V CB 1.934 33.709 31.823 -0.081 0.000 1.088 222 V HN 0.608 nan 8.190 nan 0.000 0.451 223 T N 1.350 115.828 114.554 -0.127 0.000 2.771 223 T HA 0.763 5.113 4.350 0.000 0.000 0.281 223 T C 0.218 174.770 174.700 -0.248 0.000 0.982 223 T CA 0.311 62.293 62.100 -0.196 0.000 0.978 223 T CB 1.057 69.868 68.868 -0.094 0.000 0.930 223 T HN 1.320 nan 8.240 nan 0.000 0.447 224 G N 1.679 110.156 108.800 -0.539 0.000 2.597 224 G HA2 0.696 4.656 3.960 0.000 0.000 0.317 224 G HA3 0.696 4.656 3.960 0.000 0.000 0.317 224 G C -1.212 173.595 174.900 -0.155 0.000 1.230 224 G CA -0.668 44.217 45.100 -0.359 0.000 0.996 224 G HN 0.601 nan 8.290 nan 0.000 0.490 225 K N 0.162 120.724 120.400 0.270 0.000 2.471 225 K HA 0.381 4.701 4.320 0.000 0.000 0.252 225 K C -0.145 176.823 176.600 0.615 0.000 0.938 225 K CA -0.597 55.922 56.287 0.387 0.000 0.796 225 K CB 1.774 34.417 32.500 0.239 0.000 1.161 225 K HN 0.560 nan 8.250 nan 0.000 0.425 226 R N 1.620 122.427 120.500 0.512 0.000 2.541 226 R HA 0.267 4.607 4.340 0.000 0.000 0.263 226 R C 1.330 177.784 176.300 0.257 0.000 1.112 226 R CA -0.572 55.770 56.100 0.404 0.000 1.170 226 R CB 0.566 30.948 30.300 0.136 0.000 1.167 226 R HN 0.611 nan 8.270 nan 0.000 0.582 227 R N 1.077 121.591 120.500 0.023 0.000 2.091 227 R HA -0.166 4.174 4.340 0.000 0.000 0.238 227 R C 0.777 176.983 176.300 -0.157 0.000 1.136 227 R CA 2.307 58.214 56.100 -0.322 0.000 0.959 227 R CB -0.272 29.436 30.300 -0.986 0.000 0.856 227 R HN 0.729 nan 8.270 nan 0.000 0.437 228 D N -1.390 118.951 120.400 -0.099 0.000 2.371 228 D HA 0.047 4.687 4.640 0.000 0.000 0.234 228 D C 1.049 177.356 176.300 0.011 0.000 1.049 228 D CA 0.854 54.822 54.000 -0.053 0.000 0.907 228 D CB 0.125 40.893 40.800 -0.054 0.000 0.891 228 D HN 0.465 nan 8.370 nan 0.000 0.531 229 G N -0.124 108.711 108.800 0.059 0.000 2.199 229 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 229 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 229 G C 0.526 175.487 174.900 0.102 0.000 0.982 229 G CA 0.453 45.604 45.100 0.086 0.000 0.632 229 G HN 0.828 nan 8.290 nan 0.000 0.529 230 T N 0.615 115.231 114.554 0.103 0.000 2.907 230 T HA 0.562 4.912 4.350 0.000 0.000 0.298 230 T C 0.605 175.434 174.700 0.215 0.000 1.017 230 T CA 0.706 62.879 62.100 0.122 0.000 1.118 230 T CB 1.567 70.484 68.868 0.081 0.000 0.948 230 T HN 1.126 nan 8.240 nan 0.000 0.531 231 T N 0.491 115.163 114.554 0.196 0.000 2.944 231 T HA 0.759 5.109 4.350 0.000 0.000 0.284 231 T C -0.526 174.366 174.700 0.320 0.000 1.010 231 T CA -0.975 61.257 62.100 0.221 0.000 1.025 231 T CB 0.889 69.820 68.868 0.105 0.000 1.079 231 T HN 1.011 nan 8.240 nan 0.000 0.516 232 F N -1.840 118.138 119.950 0.048 0.000 2.725 232 F HA 0.705 5.232 4.527 0.000 0.000 0.309 232 F C -3.388 172.435 175.800 0.038 0.000 1.132 232 F CA -2.459 55.558 58.000 0.028 0.000 0.957 232 F CB 0.670 39.669 39.000 -0.002 0.000 1.286 232 F HN 0.466 nan 8.300 nan 0.000 0.440 233 P HA 0.544 nan 4.420 nan 0.000 0.282 233 P C -1.295 176.031 177.300 0.043 0.000 1.249 233 P CA -0.343 62.741 63.100 -0.025 0.000 0.806 233 P CB 1.920 33.650 31.700 0.050 0.000 0.984 234 M N 0.037 119.619 119.600 -0.031 0.000 2.465 234 M HA 0.410 4.890 4.480 0.000 0.000 0.284 234 M C -0.906 175.434 176.300 0.068 0.000 1.212 234 M CA -0.915 54.437 55.300 0.086 0.000 0.910 234 M CB 2.452 35.106 32.600 0.089 0.000 1.725 234 M HN 0.278 nan 8.290 nan 0.000 0.477 235 H N 2.406 121.504 119.070 0.046 0.000 2.548 235 H HA 0.695 5.251 4.556 0.000 0.000 0.331 235 H C -2.147 173.222 175.328 0.068 0.000 1.093 235 H CA -0.262 55.804 56.048 0.030 0.000 1.367 235 H CB 1.649 31.419 29.762 0.013 0.000 1.455 235 H HN 0.744 nan 8.280 nan 0.000 0.519 236 L N 3.614 124.609 121.223 -0.381 0.000 2.410 236 L HA 0.349 4.689 4.340 0.000 0.000 0.270 236 L C -1.255 175.529 176.870 -0.144 0.000 0.983 236 L CA -0.253 54.517 54.840 -0.116 0.000 0.822 236 L CB 2.171 44.192 42.059 -0.063 0.000 1.285 236 L HN 0.499 nan 8.230 nan 0.000 0.409 237 S N 6.042 121.806 115.700 0.107 0.000 2.605 237 S HA 0.674 5.144 4.470 0.000 0.000 0.308 237 S C -0.729 174.015 174.600 0.241 0.000 1.113 237 S CA -0.543 57.756 58.200 0.165 0.000 1.049 237 S CB 1.234 64.590 63.200 0.259 0.000 1.001 237 S HN 0.408 nan 8.310 nan 0.000 0.480 238 I N 2.788 123.447 120.570 0.147 0.000 2.359 238 I HA 0.558 4.728 4.170 0.000 0.000 0.294 238 I C 0.817 177.059 176.117 0.210 0.000 0.987 238 I CA -0.234 61.163 61.300 0.161 0.000 1.225 238 I CB 1.003 39.035 38.000 0.054 0.000 1.366 238 I HN 0.741 nan 8.210 nan 0.000 0.466 239 G N 4.444 113.419 108.800 0.292 0.000 2.481 239 G HA2 0.548 4.508 3.960 0.000 0.000 0.315 239 G HA3 0.548 4.508 3.960 0.000 0.000 0.315 239 G C -1.136 173.938 174.900 0.290 0.000 1.231 239 G CA -0.417 44.852 45.100 0.282 0.000 0.968 239 G HN 0.609 nan 8.290 nan 0.000 0.482 240 E N 0.661 120.999 120.200 0.230 0.000 2.195 240 E HA 0.689 5.039 4.350 0.000 0.000 0.271 240 E C -0.579 176.053 176.600 0.054 0.000 0.923 240 E CA -0.564 55.936 56.400 0.168 0.000 0.790 240 E CB 1.440 31.292 29.700 0.253 0.000 1.155 240 E HN 0.413 nan 8.360 nan 0.000 0.402 241 M N 1.725 121.294 119.600 -0.053 0.000 2.664 241 M HA 0.358 4.838 4.480 0.000 0.000 0.279 241 M C -1.261 175.021 176.300 -0.030 0.000 1.275 241 M CA -0.834 54.459 55.300 -0.012 0.000 0.829 241 M CB 2.701 35.312 32.600 0.018 0.000 1.727 241 M HN 0.346 nan 8.290 nan 0.000 0.459 242 Q N 0.741 120.550 119.800 0.014 0.000 2.372 242 Q HA 0.717 5.057 4.340 0.000 0.000 0.273 242 Q C -1.556 174.473 176.000 0.049 0.000 1.078 242 Q CA -0.603 55.229 55.803 0.048 0.000 0.806 242 Q CB 2.724 31.470 28.738 0.012 0.000 1.332 242 Q HN 0.703 nan 8.270 nan 0.000 0.435 243 S N -0.562 115.205 115.700 0.112 0.000 2.562 243 S HA 0.528 4.998 4.470 0.000 0.000 0.274 243 S C 0.102 174.764 174.600 0.103 0.000 1.160 243 S CA 0.476 58.679 58.200 0.006 0.000 0.933 243 S CB 1.091 64.134 63.200 -0.262 0.000 1.100 243 S HN 0.965 nan 8.310 nan 0.000 0.468 244 G N 2.525 111.351 108.800 0.043 0.000 2.283 244 G HA2 0.028 3.988 3.960 0.000 0.000 0.280 244 G HA3 0.028 3.988 3.960 0.000 0.000 0.280 244 G C 1.497 176.430 174.900 0.055 0.000 1.029 244 G CA 1.161 46.293 45.100 0.053 0.000 0.840 244 G HN 2.342 nan 8.290 nan 0.000 0.505 245 G N -1.848 106.977 108.800 0.041 0.000 2.245 245 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 245 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 245 G C 0.155 175.058 174.900 0.006 0.000 0.985 245 G CA 1.107 46.219 45.100 0.020 0.000 0.625 245 G HN 1.029 nan 8.290 nan 0.000 0.536 246 E N 1.213 121.431 120.200 0.030 0.000 2.207 246 E HA 0.452 4.802 4.350 0.000 0.000 0.270 246 E C -2.457 174.078 176.600 -0.109 0.000 0.927 246 E CA -1.946 54.416 56.400 -0.063 0.000 0.799 246 E CB 2.249 31.876 29.700 -0.122 0.000 1.172 246 E HN 0.223 nan 8.360 nan 0.000 0.404 247 P HA 0.116 nan 4.420 nan 0.000 0.269 247 P C -1.047 175.843 177.300 -0.683 0.000 1.209 247 P CA 0.219 63.081 63.100 -0.397 0.000 0.776 247 P CB 0.445 31.904 31.700 -0.402 0.000 0.876 248 Y N 0.601 120.561 120.300 -0.567 0.000 2.534 248 Y HA 0.525 5.076 4.550 0.000 0.000 0.345 248 Y C -0.138 175.373 175.900 -0.649 0.000 1.031 248 Y CA -0.446 57.405 58.100 -0.416 0.000 1.022 248 Y CB 1.846 40.190 38.460 -0.193 0.000 1.292 248 Y HN 0.205 nan 8.280 nan 0.000 0.459 249 F N 0.037 120.075 119.950 0.147 0.000 2.577 249 F HA 0.732 5.259 4.527 0.000 0.000 0.318 249 F C -0.243 175.599 175.800 0.069 0.000 1.065 249 F CA -0.874 57.186 58.000 0.100 0.000 0.929 249 F CB 2.490 41.532 39.000 0.071 0.000 1.237 249 F HN 0.207 nan 8.300 nan 0.000 0.468 250 T N 0.701 115.372 114.554 0.195 0.000 2.876 250 T HA 0.709 5.059 4.350 0.000 0.000 0.289 250 T C -0.430 174.213 174.700 -0.094 0.000 1.014 250 T CA -0.970 61.108 62.100 -0.035 0.000 0.986 250 T CB 1.804 70.603 68.868 -0.114 0.000 1.021 250 T HN 0.880 nan 8.240 nan 0.000 0.458 251 G N 1.657 110.310 108.800 -0.246 0.000 2.626 251 G HA2 0.646 4.606 3.960 0.000 0.000 0.304 251 G HA3 0.646 4.606 3.960 0.000 0.000 0.304 251 G C -1.184 173.545 174.900 -0.286 0.000 1.385 251 G CA -0.573 44.451 45.100 -0.127 0.000 0.957 251 G HN 0.554 nan 8.290 nan 0.000 0.504 252 F N 1.841 121.852 119.950 0.102 0.000 2.415 252 F HA 0.558 5.085 4.527 0.000 0.000 0.348 252 F C 0.314 176.194 175.800 0.134 0.000 1.119 252 F CA -0.786 57.277 58.000 0.106 0.000 1.069 252 F CB 2.275 41.333 39.000 0.098 0.000 1.124 252 F HN 0.168 nan 8.300 nan 0.000 0.472 253 V N 2.569 122.645 119.914 0.269 0.000 2.604 253 V HA 0.890 5.010 4.120 0.000 0.000 0.305 253 V C -0.195 176.032 176.094 0.222 0.000 1.043 253 V CA -1.003 61.448 62.300 0.252 0.000 0.888 253 V CB 1.620 33.615 31.823 0.287 0.000 0.995 253 V HN 0.756 nan 8.190 nan 0.000 0.429 254 R N 1.413 122.048 120.500 0.226 0.000 2.451 254 R HA 0.600 4.940 4.340 0.000 0.000 0.307 254 R C -0.659 175.751 176.300 0.184 0.000 0.965 254 R CA -0.786 55.418 56.100 0.173 0.000 0.865 254 R CB 0.965 31.350 30.300 0.142 0.000 1.174 254 R HN 0.882 nan 8.270 nan 0.000 0.455 255 D N 1.701 122.190 120.400 0.150 0.000 2.425 255 D HA 0.130 4.770 4.640 0.000 0.000 0.247 255 D C 0.130 176.548 176.300 0.196 0.000 1.147 255 D CA -0.140 53.965 54.000 0.174 0.000 0.879 255 D CB 1.118 41.926 40.800 0.014 0.000 1.179 255 D HN 0.307 nan 8.370 nan 0.000 0.456 256 L N 3.228 124.594 121.223 0.238 0.000 3.069 256 L HA 0.123 4.463 4.340 0.000 0.000 0.271 256 L C 2.005 179.017 176.870 0.236 0.000 1.201 256 L CA 0.200 55.191 54.840 0.251 0.000 1.015 256 L CB -0.319 41.824 42.059 0.139 0.000 1.371 256 L HN 0.573 nan 8.230 nan 0.000 0.574 257 T N -2.205 112.464 114.554 0.192 0.000 2.699 257 T HA -0.284 4.066 4.350 0.000 0.000 0.268 257 T C 1.604 176.355 174.700 0.085 0.000 1.036 257 T CA 1.777 63.957 62.100 0.133 0.000 1.147 257 T CB -0.039 68.870 68.868 0.069 0.000 0.862 257 T HN 0.374 nan 8.240 nan 0.000 0.446 258 E N 0.650 120.880 120.200 0.049 0.000 2.051 258 E HA -0.239 4.112 4.350 0.000 0.000 0.192 258 E C 2.285 178.865 176.600 -0.034 0.000 0.991 258 E CA 1.146 57.529 56.400 -0.028 0.000 0.799 258 E CB -0.159 29.483 29.700 -0.097 0.000 0.748 258 E HN 0.643 nan 8.360 nan 0.000 0.449 259 H N 0.085 119.168 119.070 0.022 0.000 2.319 259 H HA -0.158 4.398 4.556 0.000 0.000 0.299 259 H C 2.210 177.552 175.328 0.024 0.000 1.092 259 H CA 1.798 57.859 56.048 0.022 0.000 1.302 259 H CB -0.152 29.627 29.762 0.028 0.000 1.373 259 H HN 0.377 nan 8.280 nan 0.000 0.497 260 Q N 0.802 120.702 119.800 0.167 0.000 2.170 260 Q HA -0.154 4.186 4.340 0.000 0.000 0.203 260 Q C 2.120 178.158 176.000 0.065 0.000 0.976 260 Q CA 1.084 56.948 55.803 0.102 0.000 0.858 260 Q CB 0.200 28.995 28.738 0.096 0.000 0.907 260 Q HN 0.553 nan 8.270 nan 0.000 0.433 261 Q N -0.709 119.121 119.800 0.050 0.000 2.016 261 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 261 Q C 2.105 178.115 176.000 0.016 0.000 0.978 261 Q CA 1.938 57.756 55.803 0.026 0.000 0.833 261 Q CB -0.006 28.738 28.738 0.010 0.000 0.895 261 Q HN 0.379 nan 8.270 nan 0.000 0.427 262 T N 1.033 115.591 114.554 0.007 0.000 2.684 262 T HA -0.251 4.099 4.350 0.000 0.000 0.267 262 T C 1.762 176.472 174.700 0.017 0.000 1.036 262 T CA 1.573 63.673 62.100 0.000 0.000 1.148 262 T CB -0.243 68.613 68.868 -0.020 0.000 0.863 262 T HN 0.319 nan 8.240 nan 0.000 0.436 263 Q N 0.349 120.170 119.800 0.036 0.000 2.084 263 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 263 Q C 2.535 178.551 176.000 0.028 0.000 0.978 263 Q CA 1.472 57.298 55.803 0.038 0.000 0.844 263 Q CB -0.275 28.495 28.738 0.053 0.000 0.898 263 Q HN 0.562 nan 8.270 nan 0.000 0.426 264 A N 0.725 123.562 122.820 0.028 0.000 1.877 264 A HA -0.214 4.106 4.320 0.000 0.000 0.216 264 A C 2.057 179.650 177.584 0.015 0.000 1.186 264 A CA 1.634 53.684 52.037 0.022 0.000 0.620 264 A CB -0.558 18.456 19.000 0.024 0.000 0.822 264 A HN 0.296 nan 8.150 nan 0.000 0.443 265 R N 0.046 120.554 120.500 0.012 0.000 2.073 265 R HA -0.014 4.326 4.340 0.000 0.000 0.234 265 R C 1.903 178.207 176.300 0.007 0.000 1.134 265 R CA 1.609 57.714 56.100 0.007 0.000 0.952 265 R CB -0.762 29.540 30.300 0.003 0.000 0.850 265 R HN 0.522 nan 8.270 nan 0.000 0.433 266 L N 0.142 121.370 121.223 0.008 0.000 2.191 266 L HA -0.160 4.180 4.340 0.000 0.000 0.212 266 L C 2.658 179.533 176.870 0.009 0.000 1.103 266 L CA 1.442 56.286 54.840 0.008 0.000 0.769 266 L CB -0.479 41.586 42.059 0.010 0.000 0.908 266 L HN 0.438 nan 8.230 nan 0.000 0.438 267 Q N 0.620 120.427 119.800 0.011 0.000 2.049 267 Q HA -0.221 4.119 4.340 0.000 0.000 0.198 267 Q C 2.019 178.024 176.000 0.008 0.000 0.971 267 Q CA 1.699 57.509 55.803 0.011 0.000 0.833 267 Q CB 0.109 28.854 28.738 0.013 0.000 0.896 267 Q HN 0.655 nan 8.270 nan 0.000 0.434 268 E N -0.253 119.952 120.200 0.008 0.000 2.338 268 E HA -0.078 4.272 4.350 0.000 0.000 0.197 268 E C 0.521 177.124 176.600 0.005 0.000 1.007 268 E CA 0.162 56.566 56.400 0.007 0.000 0.849 268 E CB -0.016 29.689 29.700 0.007 0.000 0.774 268 E HN 0.254 nan 8.360 nan 0.000 0.506 269 L N 0.000 121.226 121.223 0.005 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.842 54.840 0.003 0.000 0.813 269 L CB 0.000 42.060 42.059 0.002 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502