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 2w9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLSNEEFLK KLTDLLQTHX XXXXXXVYLS QKXNPVDEXX XXXASVLIRA DATA SEQUENCE KSGAAEKIST VVELDYFTDF FQSYAEVXKG QIV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 L N 2.427 123.671 121.223 0.035 0.000 2.534 2 L HA 0.298 4.640 4.340 0.003 0.000 0.271 2 L C -1.258 175.639 176.870 0.045 0.000 1.178 2 L CA 0.658 55.519 54.840 0.035 0.000 0.907 2 L CB 0.095 42.159 42.059 0.008 0.000 1.164 2 L HN 0.412 nan 8.230 nan 0.000 0.482 3 L N 4.064 125.334 121.223 0.079 0.000 2.344 3 L HA 0.532 4.874 4.340 0.003 0.000 0.272 3 L C 0.648 177.560 176.870 0.070 0.000 1.035 3 L CA -0.741 54.158 54.840 0.097 0.000 0.807 3 L CB 1.551 43.717 42.059 0.178 0.000 1.237 3 L HN 0.757 nan 8.230 nan 0.000 0.442 4 S N 0.159 115.896 115.700 0.061 0.000 2.584 4 S HA 0.085 4.556 4.470 0.003 0.000 0.270 4 S C 0.820 175.484 174.600 0.107 0.000 1.346 4 S CA -0.620 57.603 58.200 0.039 0.000 1.018 4 S CB 0.594 63.809 63.200 0.025 0.000 0.899 4 S HN 0.631 nan 8.310 nan 0.000 0.542 5 N N 1.837 120.585 118.700 0.080 0.000 2.061 5 N HA -0.163 4.579 4.740 0.003 0.000 0.193 5 N C 1.554 177.263 175.510 0.332 0.000 1.030 5 N CA 2.073 55.270 53.050 0.245 0.000 0.856 5 N CB -0.625 38.012 38.487 0.249 0.000 1.023 5 N HN 0.827 nan 8.380 nan 0.000 0.424 6 E N -0.004 120.315 120.200 0.198 0.000 2.106 6 E HA -0.167 4.185 4.350 0.003 0.000 0.192 6 E C 1.587 178.273 176.600 0.143 0.000 0.984 6 E CA 0.784 57.279 56.400 0.158 0.000 0.806 6 E CB 0.008 29.767 29.700 0.097 0.000 0.750 6 E HN 0.300 nan 8.360 nan 0.000 0.458 7 E N 0.462 120.747 120.200 0.142 0.000 2.107 7 E HA -0.140 4.212 4.350 0.003 0.000 0.191 7 E C 1.546 178.243 176.600 0.161 0.000 0.982 7 E CA 0.604 57.076 56.400 0.119 0.000 0.809 7 E CB -0.239 29.517 29.700 0.093 0.000 0.756 7 E HN 0.238 nan 8.360 nan 0.000 0.459 8 F N 0.507 120.514 119.950 0.095 0.000 2.134 8 F HA -0.125 4.403 4.527 0.001 0.000 0.299 8 F C 1.716 177.586 175.800 0.117 0.000 1.097 8 F CA 1.391 59.465 58.000 0.123 0.000 1.264 8 F CB -0.087 39.027 39.000 0.189 0.000 1.001 8 F HN 0.022 nan 8.300 nan 0.000 0.479 9 L N 0.096 121.499 121.223 0.301 0.000 2.141 9 L HA -0.183 4.158 4.340 0.003 0.000 0.209 9 L C 2.373 179.230 176.870 -0.023 0.000 1.094 9 L CA 1.340 56.240 54.840 0.101 0.000 0.763 9 L CB -0.684 41.431 42.059 0.094 0.000 0.908 9 L HN 0.095 nan 8.230 nan 0.000 0.437 10 K N 0.902 121.307 120.400 0.007 0.000 2.062 10 K HA -0.186 4.136 4.320 0.003 0.000 0.205 10 K C 2.055 178.620 176.600 -0.060 0.000 1.051 10 K CA 1.465 57.741 56.287 -0.020 0.000 0.941 10 K CB -0.018 32.486 32.500 0.008 0.000 0.719 10 K HN -0.137 nan 8.250 nan 0.000 0.440 11 K N 0.003 120.351 120.400 -0.086 0.000 2.243 11 K HA 0.066 4.388 4.320 0.003 0.000 0.201 11 K C 1.776 178.267 176.600 -0.181 0.000 1.051 11 K CA 0.553 56.771 56.287 -0.116 0.000 0.970 11 K CB -0.364 32.076 32.500 -0.100 0.000 0.755 11 K HN 0.182 nan 8.250 nan 0.000 0.465 12 L N 0.622 121.679 121.223 -0.275 0.000 2.017 12 L HA -0.138 4.204 4.340 0.003 0.000 0.208 12 L C 1.698 178.460 176.870 -0.179 0.000 1.073 12 L CA 2.024 56.689 54.840 -0.292 0.000 0.745 12 L CB -1.124 40.719 42.059 -0.360 0.000 0.894 12 L HN 0.186 nan 8.230 nan 0.000 0.432 13 T N -0.014 114.453 114.554 -0.145 0.000 2.570 13 T HA -0.221 4.131 4.350 0.003 0.000 0.266 13 T C 1.443 176.090 174.700 -0.088 0.000 1.071 13 T CA 1.933 63.969 62.100 -0.107 0.000 1.172 13 T CB -0.456 68.363 68.868 -0.082 0.000 0.864 13 T HN 0.445 nan 8.240 nan 0.000 0.421 14 D N 0.809 121.162 120.400 -0.080 0.000 2.310 14 D HA 0.028 4.670 4.640 0.003 0.000 0.212 14 D C 2.068 178.331 176.300 -0.061 0.000 0.965 14 D CA 0.418 54.382 54.000 -0.061 0.000 0.879 14 D CB -0.175 40.595 40.800 -0.050 0.000 0.921 14 D HN 0.336 nan 8.370 nan 0.000 0.510 15 L N 0.086 121.261 121.223 -0.079 0.000 2.131 15 L HA -0.032 4.310 4.340 0.003 0.000 0.206 15 L C 2.360 179.195 176.870 -0.059 0.000 1.087 15 L CA 0.607 55.406 54.840 -0.069 0.000 0.767 15 L CB -0.167 41.840 42.059 -0.087 0.000 0.917 15 L HN 0.041 nan 8.230 nan 0.000 0.441 16 L N -1.122 120.058 121.223 -0.071 0.000 2.240 16 L HA -0.124 4.218 4.340 0.003 0.000 0.211 16 L C 2.502 179.342 176.870 -0.050 0.000 1.106 16 L CA 0.663 55.466 54.840 -0.061 0.000 0.793 16 L CB -0.356 41.657 42.059 -0.078 0.000 0.927 16 L HN 0.310 nan 8.230 nan 0.000 0.446 17 Q N -0.214 119.556 119.800 -0.050 0.000 2.079 17 Q HA -0.145 4.197 4.340 0.003 0.000 0.200 17 Q C 1.910 177.890 176.000 -0.032 0.000 0.974 17 Q CA 1.940 57.719 55.803 -0.040 0.000 0.840 17 Q CB -0.011 28.703 28.738 -0.039 0.000 0.898 17 Q HN 0.457 nan 8.270 nan 0.000 0.430 18 T N -0.688 113.847 114.554 -0.032 0.000 3.113 18 T HA -0.006 4.346 4.350 0.003 0.000 0.256 18 T C 0.684 175.370 174.700 -0.022 0.000 1.131 18 T CA 0.709 62.794 62.100 -0.025 0.000 1.074 18 T CB -0.555 68.298 68.868 -0.025 0.000 0.944 18 T HN 0.514 nan 8.240 nan 0.000 0.516 28 Y N 0.531 120.833 120.300 0.002 0.000 2.546 28 Y HA 0.634 5.186 4.550 0.003 0.000 0.351 28 Y C -0.216 175.693 175.900 0.014 0.000 1.266 28 Y CA 0.866 58.972 58.100 0.011 0.000 1.487 28 Y CB 0.156 38.624 38.460 0.014 0.000 1.365 28 Y HN 0.782 nan 8.280 nan 0.000 0.642 29 L N 2.727 123.969 121.223 0.031 0.000 2.543 29 L HA 0.588 4.930 4.340 0.003 0.000 0.265 29 L C -0.350 176.564 176.870 0.072 0.000 0.945 29 L CA -0.762 54.108 54.840 0.050 0.000 0.869 29 L CB 2.134 44.227 42.059 0.056 0.000 1.294 29 L HN 1.145 nan 8.230 nan 0.000 0.405 30 S N 3.661 119.408 115.700 0.078 0.000 2.532 30 S HA 0.889 5.361 4.470 0.003 0.000 0.301 30 S C -0.862 173.807 174.600 0.114 0.000 1.083 30 S CA -0.655 57.596 58.200 0.084 0.000 1.025 30 S CB 2.081 65.317 63.200 0.061 0.000 1.056 30 S HN 0.778 nan 8.310 nan 0.000 0.494 31 Q N 1.051 120.919 119.800 0.113 0.000 2.309 31 Q HA 0.540 4.882 4.340 0.003 0.000 0.273 31 Q C -1.650 174.404 176.000 0.090 0.000 1.040 31 Q CA -0.596 55.287 55.803 0.133 0.000 0.834 31 Q CB 1.684 30.525 28.738 0.172 0.000 1.345 31 Q HN 0.797 nan 8.270 nan 0.000 0.414 35 P HA 0.385 nan 4.420 nan 0.000 0.281 35 P C -1.024 176.276 177.300 0.000 0.000 1.249 35 P CA -0.388 62.721 63.100 0.015 0.000 0.810 35 P CB 1.137 32.843 31.700 0.009 0.000 1.008 36 V N 1.769 121.679 119.914 -0.006 0.000 2.769 36 V HA 0.210 4.332 4.120 0.003 0.000 0.312 36 V C 0.777 176.860 176.094 -0.018 0.000 1.058 36 V CA -0.337 61.954 62.300 -0.014 0.000 0.952 36 V CB 1.598 33.409 31.823 -0.020 0.000 1.019 36 V HN 0.423 nan 8.190 nan 0.000 0.445 37 D N 2.329 122.719 120.400 -0.018 0.000 2.344 37 D HA 0.339 4.981 4.640 0.003 0.000 0.242 37 D C 0.626 176.913 176.300 -0.022 0.000 1.159 37 D CA 0.825 54.813 54.000 -0.019 0.000 0.859 37 D CB 0.283 41.073 40.800 -0.015 0.000 0.925 37 D HN 0.845 nan 8.370 nan 0.000 0.510 45 S N -0.051 115.618 115.700 -0.052 0.000 2.752 45 S HA 0.893 5.365 4.470 0.003 0.000 0.284 45 S C -1.306 173.306 174.600 0.020 0.000 1.189 45 S CA -0.629 57.554 58.200 -0.029 0.000 0.835 45 S CB 1.466 64.656 63.200 -0.016 0.000 1.192 45 S HN 1.685 nan 8.310 nan 0.000 0.506 46 V N 1.233 121.199 119.914 0.087 0.000 2.656 46 V HA 0.594 4.716 4.120 0.003 0.000 0.307 46 V C -1.164 174.915 176.094 -0.026 0.000 1.051 46 V CA -0.702 61.650 62.300 0.086 0.000 0.893 46 V CB 1.590 33.572 31.823 0.263 0.000 0.999 46 V HN 0.879 nan 8.190 nan 0.000 0.426 47 L N 6.653 127.853 121.223 -0.039 0.000 2.260 47 L HA 0.588 4.930 4.340 0.003 0.000 0.289 47 L C -0.495 176.316 176.870 -0.099 0.000 1.057 47 L CA 0.530 55.319 54.840 -0.084 0.000 0.811 47 L CB 0.547 42.578 42.059 -0.046 0.000 1.184 47 L HN 0.513 nan 8.230 nan 0.000 0.429 48 I N 5.802 126.253 120.570 -0.199 0.000 2.336 48 I HA 0.441 4.612 4.170 0.003 0.000 0.292 48 I C -0.080 175.984 176.117 -0.087 0.000 0.991 48 I CA -0.613 60.574 61.300 -0.188 0.000 1.227 48 I CB 1.054 38.819 38.000 -0.392 0.000 1.366 48 I HN 0.574 nan 8.210 nan 0.000 0.466 49 R N 5.016 125.548 120.500 0.054 0.000 2.494 49 R HA 0.811 5.153 4.340 0.003 0.000 0.305 49 R C -0.877 175.574 176.300 0.251 0.000 0.959 49 R CA -0.635 55.562 56.100 0.162 0.000 0.864 49 R CB 2.128 32.489 30.300 0.103 0.000 1.159 49 R HN 0.701 nan 8.270 nan 0.000 0.446 50 A N 2.656 125.689 122.820 0.355 0.000 2.374 50 A HA 0.657 4.979 4.320 0.003 0.000 0.317 50 A C -1.054 176.611 177.584 0.135 0.000 1.094 50 A CA -0.720 51.478 52.037 0.268 0.000 0.765 50 A CB 1.509 20.710 19.000 0.335 0.000 1.268 50 A HN 0.660 nan 8.150 nan 0.000 0.438 51 K N 0.819 121.276 120.400 0.094 0.000 2.501 51 K HA 0.568 4.890 4.320 0.003 0.000 0.252 51 K C -1.514 175.107 176.600 0.035 0.000 0.934 51 K CA -0.207 56.111 56.287 0.052 0.000 0.797 51 K CB 1.935 34.465 32.500 0.051 0.000 1.270 51 K HN 0.645 nan 8.250 nan 0.000 0.431 52 S N 2.668 118.375 115.700 0.012 0.000 2.552 52 S HA 0.569 5.041 4.470 0.003 0.000 0.314 52 S C 0.466 175.067 174.600 0.002 0.000 1.099 52 S CA 0.468 58.670 58.200 0.004 0.000 1.070 52 S CB 0.893 64.085 63.200 -0.014 0.000 0.998 52 S HN 1.007 nan 8.310 nan 0.000 0.474 53 G N 4.383 113.186 108.800 0.006 0.000 2.684 53 G HA2 -0.357 3.605 3.960 0.003 0.000 0.342 53 G HA3 -0.357 3.605 3.960 0.003 0.000 0.342 53 G C 1.303 176.205 174.900 0.004 0.000 1.316 53 G CA 0.764 45.866 45.100 0.004 0.000 0.994 53 G HN 1.652 nan 8.290 nan 0.000 0.541 54 A N 0.210 123.030 122.820 0.000 0.000 2.019 54 A HA 0.460 4.782 4.320 0.003 0.000 0.219 54 A C 2.058 179.642 177.584 0.000 0.000 1.164 54 A CA 2.181 54.218 52.037 0.000 0.000 0.644 54 A CB -0.942 18.057 19.000 -0.002 0.000 0.805 54 A HN 2.354 nan 8.150 nan 0.000 0.449 55 A N 0.897 123.715 122.820 -0.003 0.000 2.448 55 A HA 0.367 4.689 4.320 0.003 0.000 0.239 55 A C 0.591 178.176 177.584 0.002 0.000 1.080 55 A CA 0.121 52.154 52.037 -0.005 0.000 0.779 55 A CB -0.060 18.931 19.000 -0.015 0.000 1.026 55 A HN 0.704 nan 8.150 nan 0.000 0.499 56 E N 1.219 121.420 120.200 0.003 0.000 2.428 56 E HA 0.139 4.491 4.350 0.003 0.000 0.257 56 E C 0.106 176.716 176.600 0.016 0.000 1.197 56 E CA -0.427 55.980 56.400 0.011 0.000 0.974 56 E CB 0.405 30.111 29.700 0.011 0.000 0.976 56 E HN 0.583 nan 8.360 nan 0.000 0.463 57 K N 0.996 121.415 120.400 0.031 0.000 2.219 57 K HA 0.266 4.588 4.320 0.003 0.000 0.258 57 K C -0.263 176.374 176.600 0.062 0.000 1.008 57 K CA -0.405 55.913 56.287 0.052 0.000 0.928 57 K CB 0.381 32.918 32.500 0.062 0.000 0.983 57 K HN 0.608 nan 8.250 nan 0.000 0.484 58 I N -1.399 119.232 120.570 0.102 0.000 2.828 58 I HA 0.477 4.648 4.170 0.003 0.000 0.302 58 I C -1.049 175.298 176.117 0.384 0.000 1.101 58 I CA -0.814 60.581 61.300 0.158 0.000 1.031 58 I CB 2.486 40.484 38.000 -0.004 0.000 1.231 58 I HN 0.368 nan 8.210 nan 0.000 0.427 59 S N 1.780 117.710 115.700 0.383 0.000 2.549 59 S HA 0.797 5.269 4.470 0.003 0.000 0.280 59 S C -0.691 173.989 174.600 0.134 0.000 1.109 59 S CA -0.595 57.748 58.200 0.238 0.000 0.905 59 S CB 2.215 65.477 63.200 0.103 0.000 1.081 59 S HN 0.864 nan 8.310 nan 0.000 0.477 60 T N 1.037 115.475 114.554 -0.192 0.000 2.885 60 T HA 0.528 4.880 4.350 0.003 0.000 0.322 60 T C -1.800 172.702 174.700 -0.330 0.000 1.387 60 T CA -0.349 61.585 62.100 -0.277 0.000 1.041 60 T CB 1.164 69.783 68.868 -0.416 0.000 1.287 60 T HN 0.332 nan 8.240 nan 0.000 0.491 61 V N 3.992 123.758 119.914 -0.247 0.000 2.347 61 V HA 0.503 4.625 4.120 0.003 0.000 0.280 61 V C -0.091 175.842 176.094 -0.269 0.000 1.021 61 V CA -0.597 61.572 62.300 -0.218 0.000 0.847 61 V CB 1.421 33.172 31.823 -0.120 0.000 0.990 61 V HN 0.726 nan 8.190 nan 0.000 0.444 62 V N 5.123 124.849 119.914 -0.313 0.000 2.370 62 V HA 0.334 4.456 4.120 0.003 0.000 0.279 62 V C 0.391 176.521 176.094 0.061 0.000 1.029 62 V CA -0.732 61.397 62.300 -0.285 0.000 0.870 62 V CB 1.208 32.598 31.823 -0.723 0.000 0.984 62 V HN 0.838 nan 8.190 nan 0.000 0.451 63 E N 3.714 123.957 120.200 0.070 0.000 2.354 63 E HA 0.204 4.556 4.350 0.003 0.000 0.269 63 E C 0.876 177.566 176.600 0.149 0.000 1.036 63 E CA -0.383 56.065 56.400 0.080 0.000 0.876 63 E CB 1.557 31.275 29.700 0.030 0.000 1.009 63 E HN 0.532 nan 8.360 nan 0.000 0.416 64 L N 2.230 123.403 121.223 -0.083 0.000 2.051 64 L HA -0.280 4.061 4.340 0.003 0.000 0.214 64 L C 1.492 178.329 176.870 -0.055 0.000 1.076 64 L CA 1.398 56.038 54.840 -0.333 0.000 0.758 64 L CB -0.331 41.529 42.059 -0.332 0.000 0.890 64 L HN 0.555 nan 8.230 nan 0.000 0.433 65 D N -1.392 119.034 120.400 0.043 0.000 2.263 65 D HA -0.220 4.422 4.640 0.003 0.000 0.208 65 D C 1.566 178.001 176.300 0.225 0.000 0.971 65 D CA 1.280 55.344 54.000 0.106 0.000 0.867 65 D CB -0.028 40.826 40.800 0.090 0.000 0.929 65 D HN 0.418 nan 8.370 nan 0.000 0.492 66 Y N -0.767 119.615 120.300 0.137 0.000 2.507 66 Y HA 0.086 4.638 4.550 0.004 0.000 0.254 66 Y C 1.350 177.402 175.900 0.254 0.000 1.171 66 Y CA -0.421 57.772 58.100 0.155 0.000 1.238 66 Y CB 0.111 38.625 38.460 0.091 0.000 1.148 66 Y HN -0.268 nan 8.280 nan 0.000 0.525 67 F N 0.518 120.514 119.950 0.077 0.000 2.046 67 F HA -0.283 4.245 4.527 0.002 0.000 0.297 67 F C 2.397 178.312 175.800 0.193 0.000 1.123 67 F CA 2.233 60.327 58.000 0.156 0.000 1.199 67 F CB -1.055 38.094 39.000 0.249 0.000 0.972 67 F HN -0.054 nan 8.300 nan 0.000 0.474 68 T N -0.141 114.586 114.554 0.288 0.000 2.597 68 T HA -0.264 4.087 4.350 0.003 0.000 0.267 68 T C 1.693 176.397 174.700 0.006 0.000 1.053 68 T CA 1.875 64.065 62.100 0.150 0.000 1.165 68 T CB -0.558 68.359 68.868 0.081 0.000 0.863 68 T HN 0.228 nan 8.240 nan 0.000 0.427 69 D N 0.010 120.290 120.400 -0.201 0.000 2.092 69 D HA -0.085 4.557 4.640 0.003 0.000 0.193 69 D C 1.859 177.939 176.300 -0.368 0.000 0.994 69 D CA 1.085 54.835 54.000 -0.417 0.000 0.828 69 D CB -0.382 39.816 40.800 -1.004 0.000 0.963 69 D HN 0.349 nan 8.370 nan 0.000 0.450 70 F N 0.511 120.125 119.950 -0.559 0.000 2.102 70 F HA -0.158 4.371 4.527 0.003 0.000 0.298 70 F C 2.136 177.727 175.800 -0.348 0.000 1.105 70 F CA 1.287 59.046 58.000 -0.402 0.000 1.239 70 F CB -0.457 38.253 39.000 -0.483 0.000 0.991 70 F HN -0.149 nan 8.300 nan 0.000 0.474 71 F N -0.014 119.924 119.950 -0.019 0.000 2.325 71 F HA -0.147 4.382 4.527 0.003 0.000 0.299 71 F C 2.479 178.254 175.800 -0.041 0.000 1.090 71 F CA 0.987 58.957 58.000 -0.050 0.000 1.392 71 F CB -0.607 38.364 39.000 -0.049 0.000 1.053 71 F HN 0.043 nan 8.300 nan 0.000 0.521 72 Q N 0.213 120.050 119.800 0.061 0.000 2.079 72 Q HA -0.137 4.204 4.340 0.003 0.000 0.200 72 Q C 2.256 178.232 176.000 -0.040 0.000 0.974 72 Q CA 1.946 57.757 55.803 0.014 0.000 0.840 72 Q CB -0.352 28.377 28.738 -0.015 0.000 0.898 72 Q HN 0.148 nan 8.270 nan 0.000 0.430 73 S N -0.918 114.709 115.700 -0.123 0.000 2.406 73 S HA -0.098 4.374 4.470 0.003 0.000 0.228 73 S C 1.420 175.919 174.600 -0.168 0.000 1.020 73 S CA 0.781 58.892 58.200 -0.148 0.000 0.965 73 S CB -0.423 62.667 63.200 -0.184 0.000 0.798 73 S HN 0.534 nan 8.310 nan 0.000 0.488 74 Y N 2.451 122.523 120.300 -0.380 0.000 2.145 74 Y HA -0.145 4.406 4.550 0.002 0.000 0.286 74 Y C 2.393 178.236 175.900 -0.095 0.000 1.145 74 Y CA 1.077 59.003 58.100 -0.290 0.000 1.148 74 Y CB -0.794 37.485 38.460 -0.303 0.000 0.981 74 Y HN 0.228 nan 8.280 nan 0.000 0.507 75 A N 0.504 123.361 122.820 0.062 0.000 1.892 75 A HA -0.256 4.066 4.320 0.003 0.000 0.218 75 A C 2.127 179.663 177.584 -0.081 0.000 1.188 75 A CA 2.117 54.156 52.037 0.003 0.000 0.631 75 A CB -0.745 18.285 19.000 0.050 0.000 0.822 75 A HN 0.565 nan 8.150 nan 0.000 0.447 76 E N 0.093 120.245 120.200 -0.079 0.000 2.049 76 E HA -0.116 4.236 4.350 0.003 0.000 0.198 76 E C 1.308 177.842 176.600 -0.111 0.000 1.007 76 E CA 0.938 57.290 56.400 -0.081 0.000 0.809 76 E CB -1.075 28.584 29.700 -0.068 0.000 0.749 76 E HN 0.402 nan 8.360 nan 0.000 0.450 80 G N 1.302 110.062 108.800 -0.067 0.000 2.403 80 G HA2 -0.178 3.784 3.960 0.003 0.000 0.216 80 G HA3 -0.178 3.784 3.960 0.003 0.000 0.216 80 G C 1.336 176.203 174.900 -0.055 0.000 1.154 80 G CA 0.653 45.718 45.100 -0.057 0.000 0.784 80 G HN 0.154 nan 8.290 nan 0.000 0.538 81 Q N -0.048 119.712 119.800 -0.067 0.000 2.311 81 Q HA 0.161 4.502 4.340 0.003 0.000 0.203 81 Q C 2.569 178.541 176.000 -0.047 0.000 0.954 81 Q CA 0.338 56.105 55.803 -0.060 0.000 0.885 81 Q CB 0.044 28.737 28.738 -0.075 0.000 0.963 81 Q HN 0.561 nan 8.270 nan 0.000 0.471 82 I N 0.091 120.633 120.570 -0.046 0.000 2.286 82 I HA -0.142 4.030 4.170 0.003 0.000 0.245 82 I C 1.035 177.136 176.117 -0.027 0.000 1.104 82 I CA 0.348 61.627 61.300 -0.034 0.000 1.397 82 I CB 0.029 38.010 38.000 -0.032 0.000 1.072 82 I HN -0.113 nan 8.210 nan 0.000 0.417 83 V N 0.000 119.898 119.914 -0.027 0.000 2.409 83 V HA 0.000 4.122 4.120 0.003 0.000 0.244 83 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 83 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 83 V HN 0.000 nan 8.190 nan 0.000 0.556