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 1xki_1_A DATA FIRST_RESID 12 DATA SEQUENCE DVSGTWYLKA MTVXXXXXXX NLESVTPMTL TTLEGGNLEA KVTMXXSGRC DATA SEQUENCE QEVKAVLEKT DEPGKYTADG GKHVAYIIRS HVKDHYIFYS EGEXXGKPVR DATA SEQUENCE GVKLVGRDPK NNLEALEDFE KAAGARGLST ESILIPRQS 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.535 176.300 0.392 0.000 2.045 12 D CA 0.000 54.159 54.000 0.265 0.000 0.868 12 D CB 0.000 40.907 40.800 0.178 0.000 0.688 13 V N -1.629 118.442 119.914 0.262 0.000 3.608 13 V HA 0.242 4.362 4.120 -0.001 0.000 0.269 13 V C 0.797 177.160 176.094 0.448 0.000 1.245 13 V CA 0.848 63.299 62.300 0.253 0.000 1.138 13 V CB -0.890 30.814 31.823 -0.199 0.000 0.841 13 V HN 0.709 nan 8.190 nan 0.000 0.451 14 S N 0.591 116.472 115.700 0.301 0.000 2.585 14 S HA 0.706 5.175 4.470 -0.001 0.000 0.273 14 S C 0.347 175.079 174.600 0.221 0.000 1.339 14 S CA 0.468 58.814 58.200 0.245 0.000 1.028 14 S CB 0.880 64.151 63.200 0.119 0.000 0.906 14 S HN 1.875 nan 8.310 nan 0.000 0.528 15 G N 0.640 109.484 108.800 0.074 0.000 2.357 15 G HA2 0.309 4.268 3.960 -0.001 0.000 0.289 15 G HA3 0.309 4.268 3.960 -0.001 0.000 0.289 15 G C -1.060 173.600 174.900 -0.399 0.000 1.302 15 G CA -0.650 44.309 45.100 -0.236 0.000 0.936 15 G HN 0.888 nan 8.290 nan 0.000 0.513 16 T N 0.846 115.077 114.554 -0.538 0.000 2.758 16 T HA 0.565 4.914 4.350 -0.001 0.000 0.285 16 T C -1.039 173.268 174.700 -0.654 0.000 0.981 16 T CA 0.198 62.030 62.100 -0.448 0.000 0.965 16 T CB 0.653 69.349 68.868 -0.287 0.000 0.927 16 T HN 0.429 nan 8.240 nan 0.000 0.448 17 W N 2.671 123.881 121.300 -0.149 0.000 2.529 17 W HA 0.563 5.222 4.660 -0.000 0.000 0.321 17 W C -0.793 175.594 176.519 -0.221 0.000 1.047 17 W CA -0.968 56.333 57.345 -0.074 0.000 1.216 17 W CB 0.920 30.409 29.460 0.048 0.000 1.357 17 W HN 0.586 nan 8.180 nan 0.000 0.489 18 Y N 3.253 123.660 120.300 0.179 0.000 2.341 18 Y HA 0.406 4.956 4.550 -0.000 0.000 0.337 18 Y C 0.093 176.040 175.900 0.077 0.000 1.014 18 Y CA -1.169 56.984 58.100 0.088 0.000 1.111 18 Y CB 1.159 39.630 38.460 0.020 0.000 1.194 18 Y HN 0.151 nan 8.280 nan 0.000 0.462 19 L N 4.562 125.887 121.223 0.170 0.000 2.360 19 L HA 0.254 4.594 4.340 -0.001 0.000 0.276 19 L C 0.493 177.401 176.870 0.063 0.000 1.121 19 L CA 0.123 55.017 54.840 0.090 0.000 0.845 19 L CB 0.546 42.647 42.059 0.069 0.000 1.143 19 L HN 0.609 nan 8.230 nan 0.000 0.452 20 K N 4.355 124.760 120.400 0.008 0.000 2.287 20 K HA 0.509 4.828 4.320 -0.001 0.000 0.199 20 K C -0.083 176.428 176.600 -0.148 0.000 1.061 20 K CA 0.765 57.031 56.287 -0.035 0.000 0.976 20 K CB 0.295 32.792 32.500 -0.004 0.000 0.898 20 K HN 0.618 nan 8.250 nan 0.000 0.492 21 A N 1.052 123.714 122.820 -0.263 0.000 2.577 21 A HA 0.681 5.001 4.320 -0.001 0.000 0.297 21 A C -1.537 175.812 177.584 -0.392 0.000 1.060 21 A CA -0.667 51.083 52.037 -0.479 0.000 0.697 21 A CB 1.527 19.925 19.000 -1.003 0.000 1.281 21 A HN 0.127 nan 8.150 nan 0.000 0.402 22 M N 1.914 121.434 119.600 -0.133 0.000 2.484 22 M HA 0.586 5.066 4.480 -0.001 0.000 0.289 22 M C -0.246 176.257 176.300 0.338 0.000 1.206 22 M CA -0.245 55.167 55.300 0.188 0.000 0.892 22 M CB 2.273 34.947 32.600 0.124 0.000 1.712 22 M HN 1.055 nan 8.290 nan 0.000 0.462 23 T N 1.119 115.923 114.554 0.416 0.000 2.913 23 T HA 0.595 4.944 4.350 -0.001 0.000 0.297 23 T C -0.240 174.558 174.700 0.164 0.000 1.029 23 T CA -0.578 61.683 62.100 0.267 0.000 1.104 23 T CB 1.109 70.077 68.868 0.167 0.000 0.964 23 T HN 0.504 nan 8.240 nan 0.000 0.532 33 L N -0.680 120.552 121.223 0.014 0.000 3.530 33 L HA -0.363 3.977 4.340 -0.001 0.000 0.357 33 L C 1.212 178.089 176.870 0.012 0.000 2.051 33 L CA 2.022 56.866 54.840 0.006 0.000 2.804 33 L CB -1.248 40.810 42.059 -0.002 0.000 1.640 33 L HN 0.675 nan 8.230 nan 0.000 0.757 34 E N 0.048 120.262 120.200 0.023 0.000 2.204 34 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 34 E C 1.897 178.528 176.600 0.053 0.000 0.989 34 E CA 1.582 58.007 56.400 0.040 0.000 0.824 34 E CB -0.120 29.613 29.700 0.054 0.000 0.756 34 E HN 0.769 nan 8.360 nan 0.000 0.477 35 S N 0.073 115.799 115.700 0.045 0.000 2.597 35 S HA 0.095 4.564 4.470 -0.001 0.000 0.224 35 S C 0.770 175.395 174.600 0.041 0.000 0.955 35 S CA -0.427 57.802 58.200 0.048 0.000 0.933 35 S CB -0.066 63.160 63.200 0.043 0.000 0.788 35 S HN -0.139 nan 8.310 nan 0.000 0.488 36 V N 2.418 122.352 119.914 0.033 0.000 2.599 36 V HA 0.375 4.495 4.120 -0.001 0.000 0.300 36 V C 0.597 176.709 176.094 0.030 0.000 1.034 36 V CA 0.616 62.931 62.300 0.025 0.000 1.115 36 V CB 0.580 32.410 31.823 0.012 0.000 0.934 36 V HN 0.615 nan 8.190 nan 0.000 0.485 37 T N 6.504 121.072 114.554 0.023 0.000 2.956 37 T HA 0.565 4.915 4.350 -0.001 0.000 0.312 37 T C -2.811 171.877 174.700 -0.020 0.000 1.151 37 T CA -1.203 60.903 62.100 0.010 0.000 1.024 37 T CB 2.193 71.096 68.868 0.057 0.000 1.140 37 T HN 0.582 nan 8.240 nan 0.000 0.473 38 P HA 0.430 nan 4.420 nan 0.000 0.279 38 P C -1.028 176.192 177.300 -0.134 0.000 1.276 38 P CA -0.812 62.115 63.100 -0.287 0.000 0.801 38 P CB 0.826 32.030 31.700 -0.826 0.000 1.127 39 M N -0.060 119.505 119.600 -0.058 0.000 2.393 39 M HA 0.396 4.876 4.480 -0.001 0.000 0.316 39 M C -1.257 175.078 176.300 0.057 0.000 1.087 39 M CA -0.182 55.136 55.300 0.030 0.000 0.937 39 M CB 1.986 34.651 32.600 0.109 0.000 1.668 39 M HN 0.122 nan 8.290 nan 0.000 0.438 40 T N 5.516 120.083 114.554 0.022 0.000 2.794 40 T HA 0.584 4.933 4.350 -0.001 0.000 0.280 40 T C -0.676 174.065 174.700 0.068 0.000 0.987 40 T CA -0.524 61.589 62.100 0.023 0.000 0.993 40 T CB 0.904 69.751 68.868 -0.036 0.000 0.939 40 T HN 0.598 nan 8.240 nan 0.000 0.449 41 L N 3.320 124.624 121.223 0.135 0.000 2.313 41 L HA 0.514 4.853 4.340 -0.001 0.000 0.283 41 L C 0.067 176.973 176.870 0.059 0.000 1.013 41 L CA -0.666 54.228 54.840 0.090 0.000 0.816 41 L CB 1.752 43.900 42.059 0.149 0.000 1.236 41 L HN 0.591 nan 8.230 nan 0.000 0.419 42 T N 0.725 115.286 114.554 0.011 0.000 2.807 42 T HA 0.298 4.647 4.350 -0.001 0.000 0.279 42 T C 0.013 174.713 174.700 -0.000 0.000 0.993 42 T CA -0.465 61.641 62.100 0.009 0.000 0.970 42 T CB 1.667 70.534 68.868 -0.001 0.000 0.950 42 T HN 0.402 nan 8.240 nan 0.000 0.441 43 T N 4.298 118.861 114.554 0.015 0.000 2.884 43 T HA 0.434 4.783 4.350 -0.001 0.000 0.298 43 T C 0.201 174.910 174.700 0.015 0.000 0.998 43 T CA -0.321 61.789 62.100 0.018 0.000 1.124 43 T CB 0.113 69.004 68.868 0.037 0.000 0.931 43 T HN 0.288 nan 8.240 nan 0.000 0.531 44 L N 2.233 123.465 121.223 0.015 0.000 2.334 44 L HA 0.446 4.785 4.340 -0.001 0.000 0.270 44 L C 0.806 177.687 176.870 0.018 0.000 1.018 44 L CA -1.092 53.756 54.840 0.012 0.000 0.811 44 L CB 1.077 43.140 42.059 0.006 0.000 1.271 44 L HN 0.570 nan 8.230 nan 0.000 0.443 45 E N 0.750 120.958 120.200 0.014 0.000 2.417 45 E HA 0.192 4.541 4.350 -0.001 0.000 0.261 45 E C 0.661 177.270 176.600 0.015 0.000 1.000 45 E CA 0.963 57.372 56.400 0.015 0.000 0.919 45 E CB 0.487 30.193 29.700 0.010 0.000 0.955 45 E HN 0.858 nan 8.360 nan 0.000 0.455 46 G N 2.273 111.084 108.800 0.018 0.000 2.195 46 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.224 46 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.224 46 G C 0.861 175.776 174.900 0.025 0.000 0.990 46 G CA -0.074 45.036 45.100 0.016 0.000 0.639 46 G HN 1.174 nan 8.290 nan 0.000 0.514 47 G N -0.852 107.971 108.800 0.038 0.000 2.194 47 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.236 47 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.236 47 G C 0.266 175.231 174.900 0.109 0.000 0.987 47 G CA 0.691 45.829 45.100 0.064 0.000 0.635 47 G HN 1.046 nan 8.290 nan 0.000 0.520 48 N N 0.113 118.860 118.700 0.079 0.000 2.354 48 N HA 0.636 5.376 4.740 -0.001 0.000 0.246 48 N C 0.392 175.928 175.510 0.044 0.000 1.285 48 N CA 0.154 53.260 53.050 0.094 0.000 0.925 48 N CB 0.537 39.052 38.487 0.046 0.000 1.174 48 N HN 0.389 nan 8.380 nan 0.000 0.478 49 L N 0.094 121.302 121.223 -0.026 0.000 2.354 49 L HA 0.420 4.760 4.340 -0.001 0.000 0.269 49 L C 0.388 177.203 176.870 -0.091 0.000 1.005 49 L CA -0.739 54.038 54.840 -0.105 0.000 0.819 49 L CB 1.902 43.788 42.059 -0.288 0.000 1.311 49 L HN 0.466 nan 8.230 nan 0.000 0.423 50 E N 1.897 122.057 120.200 -0.067 0.000 2.156 50 E HA 0.597 4.947 4.350 -0.001 0.000 0.279 50 E C -1.141 175.419 176.600 -0.067 0.000 0.965 50 E CA -0.657 55.709 56.400 -0.058 0.000 0.789 50 E CB 1.780 31.459 29.700 -0.034 0.000 1.098 50 E HN 0.670 nan 8.360 nan 0.000 0.397 51 A N 5.079 127.853 122.820 -0.078 0.000 2.292 51 A HA 0.451 4.771 4.320 -0.001 0.000 0.319 51 A C -0.659 176.899 177.584 -0.045 0.000 1.206 51 A CA -0.632 51.365 52.037 -0.067 0.000 0.835 51 A CB 0.824 19.763 19.000 -0.102 0.000 1.164 51 A HN 0.637 nan 8.150 nan 0.000 0.505 52 K N 1.843 122.227 120.400 -0.027 0.000 2.468 52 K HA 0.688 5.008 4.320 -0.001 0.000 0.252 52 K C -1.111 175.475 176.600 -0.023 0.000 0.932 52 K CA -0.552 55.720 56.287 -0.026 0.000 0.794 52 K CB 2.063 34.549 32.500 -0.024 0.000 1.241 52 K HN 0.855 nan 8.250 nan 0.000 0.428 53 V N -1.008 118.891 119.914 -0.025 0.000 3.141 53 V HA 0.679 4.798 4.120 -0.001 0.000 0.312 53 V C -0.918 175.163 176.094 -0.022 0.000 1.157 53 V CA -0.707 61.578 62.300 -0.024 0.000 1.041 53 V CB 1.850 33.662 31.823 -0.018 0.000 1.071 53 V HN 0.756 nan 8.190 nan 0.000 0.441 54 T N 2.754 117.297 114.554 -0.020 0.000 2.824 54 T HA 0.789 5.139 4.350 -0.001 0.000 0.282 54 T C -0.450 174.244 174.700 -0.009 0.000 0.993 54 T CA -0.229 61.863 62.100 -0.014 0.000 0.967 54 T CB 1.226 70.086 68.868 -0.012 0.000 0.960 54 T HN 0.747 nan 8.240 nan 0.000 0.441 59 G N 4.955 113.754 108.800 -0.002 0.000 2.104 59 G HA2 0.149 4.108 3.960 -0.001 0.000 0.055 59 G HA3 0.149 4.108 3.960 -0.001 0.000 0.055 59 G C -1.051 173.848 174.900 -0.002 0.000 0.815 59 G CA -0.653 44.446 45.100 -0.002 0.000 1.125 59 G HN 0.750 nan 8.290 nan 0.000 0.379 60 R N -0.803 119.695 120.500 -0.003 0.000 2.607 60 R HA 0.612 4.951 4.340 -0.001 0.000 0.261 60 R C -0.468 175.830 176.300 -0.003 0.000 1.051 60 R CA -0.167 55.931 56.100 -0.003 0.000 1.110 60 R CB 1.638 31.935 30.300 -0.004 0.000 1.158 60 R HN 0.516 nan 8.270 nan 0.000 0.543 61 C N 1.382 120.680 119.300 -0.003 0.000 2.394 61 C HA 0.263 4.723 4.460 -0.001 0.000 0.362 61 C C -0.347 174.640 174.990 -0.005 0.000 1.268 61 C CA 0.109 59.125 59.018 -0.003 0.000 1.828 61 C CB -0.462 27.277 27.740 -0.002 0.000 2.442 61 C HN 0.676 nan 8.230 nan 0.000 0.549 62 Q N 3.862 123.658 119.800 -0.007 0.000 2.345 62 Q HA 0.333 4.673 4.340 -0.001 0.000 0.275 62 Q C -1.056 174.937 176.000 -0.011 0.000 1.063 62 Q CA -0.396 55.401 55.803 -0.009 0.000 0.819 62 Q CB 1.766 30.499 28.738 -0.009 0.000 1.356 62 Q HN 0.883 nan 8.270 nan 0.000 0.418 63 E N 1.359 121.552 120.200 -0.013 0.000 2.373 63 E HA 0.320 4.669 4.350 -0.001 0.000 0.267 63 E C -1.358 175.231 176.600 -0.018 0.000 1.032 63 E CA -0.227 56.163 56.400 -0.016 0.000 0.889 63 E CB 1.029 30.719 29.700 -0.015 0.000 0.984 63 E HN 0.324 nan 8.360 nan 0.000 0.425 64 V N 5.041 124.943 119.914 -0.022 0.000 2.525 64 V HA 0.342 4.462 4.120 -0.001 0.000 0.299 64 V C -0.574 175.502 176.094 -0.030 0.000 1.034 64 V CA -0.796 61.488 62.300 -0.026 0.000 0.863 64 V CB 1.752 33.558 31.823 -0.027 0.000 0.999 64 V HN 0.636 nan 8.190 nan 0.000 0.423 65 K N 3.000 123.381 120.400 -0.032 0.000 2.318 65 K HA 0.941 5.261 4.320 -0.001 0.000 0.249 65 K C -0.691 175.883 176.600 -0.043 0.000 0.942 65 K CA -0.632 55.633 56.287 -0.036 0.000 0.808 65 K CB 2.728 35.210 32.500 -0.029 0.000 1.189 65 K HN 0.812 nan 8.250 nan 0.000 0.428 66 A N 1.425 124.214 122.820 -0.052 0.000 2.549 66 A HA 0.537 4.856 4.320 -0.001 0.000 0.297 66 A C -1.255 176.293 177.584 -0.060 0.000 1.061 66 A CA -0.695 51.306 52.037 -0.058 0.000 0.690 66 A CB 1.461 20.415 19.000 -0.077 0.000 1.287 66 A HN 0.366 nan 8.150 nan 0.000 0.402 67 V N 2.516 122.400 119.914 -0.049 0.000 2.465 67 V HA 0.337 4.457 4.120 -0.001 0.000 0.279 67 V C -0.187 175.881 176.094 -0.043 0.000 1.045 67 V CA -0.225 62.049 62.300 -0.044 0.000 0.938 67 V CB 1.142 32.950 31.823 -0.024 0.000 0.986 67 V HN 0.669 nan 8.190 nan 0.000 0.467 68 L N 5.203 126.388 121.223 -0.062 0.000 2.257 68 L HA 0.476 4.815 4.340 -0.001 0.000 0.290 68 L C 0.382 177.297 176.870 0.075 0.000 1.044 68 L CA -0.292 54.526 54.840 -0.038 0.000 0.810 68 L CB 0.847 42.780 42.059 -0.210 0.000 1.193 68 L HN 0.631 nan 8.230 nan 0.000 0.425 69 E N 2.886 123.141 120.200 0.092 0.000 2.259 69 E HA 0.123 4.473 4.350 -0.001 0.000 0.281 69 E C -0.408 176.258 176.600 0.110 0.000 1.037 69 E CA -0.666 55.786 56.400 0.087 0.000 0.854 69 E CB 1.742 31.456 29.700 0.023 0.000 1.051 69 E HN 0.218 nan 8.360 nan 0.000 0.409 70 K N 2.173 122.620 120.400 0.078 0.000 2.382 70 K HA 0.037 4.357 4.320 -0.001 0.000 0.275 70 K C -0.137 176.353 176.600 -0.183 0.000 1.009 70 K CA 0.105 56.304 56.287 -0.146 0.000 0.970 70 K CB 0.566 33.012 32.500 -0.089 0.000 0.934 70 K HN 0.560 nan 8.250 nan 0.000 0.479 71 T N -0.439 113.940 114.554 -0.291 0.000 2.889 71 T HA 0.309 4.659 4.350 -0.001 0.000 0.278 71 T C 0.285 174.889 174.700 -0.159 0.000 0.995 71 T CA -0.657 61.333 62.100 -0.185 0.000 0.966 71 T CB 0.687 69.445 68.868 -0.183 0.000 1.237 71 T HN 0.464 nan 8.240 nan 0.000 0.591 72 D N 0.317 120.654 120.400 -0.105 0.000 2.363 72 D HA 0.094 4.733 4.640 -0.001 0.000 0.226 72 D C 0.098 176.351 176.300 -0.078 0.000 1.020 72 D CA 0.582 54.534 54.000 -0.080 0.000 0.892 72 D CB 0.126 40.896 40.800 -0.051 0.000 0.900 72 D HN 0.623 nan 8.370 nan 0.000 0.531 73 E N 1.115 121.256 120.200 -0.099 0.000 2.156 73 E HA 0.271 4.621 4.350 -0.001 0.000 0.279 73 E C -2.444 174.097 176.600 -0.099 0.000 0.965 73 E CA -2.237 54.123 56.400 -0.067 0.000 0.789 73 E CB 1.527 31.207 29.700 -0.033 0.000 1.098 73 E HN -0.133 nan 8.360 nan 0.000 0.397 74 P HA -0.072 nan 4.420 nan 0.000 0.260 74 P C 0.649 177.927 177.300 -0.037 0.000 1.172 74 P CA 1.055 64.124 63.100 -0.052 0.000 0.760 74 P CB 0.406 32.103 31.700 -0.004 0.000 0.773 75 G N 2.002 110.751 108.800 -0.085 0.000 2.179 75 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 75 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 75 G C 0.167 175.044 174.900 -0.038 0.000 0.977 75 G CA 0.152 45.260 45.100 0.014 0.000 0.641 75 G HN 0.680 nan 8.290 nan 0.000 0.533 76 K N -0.004 120.239 120.400 -0.262 0.000 2.206 76 K HA 0.685 5.005 4.320 -0.001 0.000 0.264 76 K C -0.957 175.303 176.600 -0.566 0.000 0.967 76 K CA -0.854 55.220 56.287 -0.356 0.000 0.844 76 K CB 0.795 33.138 32.500 -0.261 0.000 1.099 76 K HN 0.128 nan 8.250 nan 0.000 0.441 77 Y N 0.351 120.463 120.300 -0.312 0.000 2.576 77 Y HA 0.318 4.867 4.550 -0.001 0.000 0.346 77 Y C 0.216 175.970 175.900 -0.243 0.000 1.018 77 Y CA -0.739 57.224 58.100 -0.228 0.000 1.050 77 Y CB 2.366 40.705 38.460 -0.203 0.000 1.280 77 Y HN 0.657 nan 8.280 nan 0.000 0.474 78 T N -0.797 113.754 114.554 -0.006 0.000 2.924 78 T HA 0.993 5.342 4.350 -0.001 0.000 0.291 78 T C -0.646 174.068 174.700 0.024 0.000 1.045 78 T CA -0.625 61.454 62.100 -0.034 0.000 1.015 78 T CB 1.992 70.829 68.868 -0.051 0.000 1.103 78 T HN 0.984 nan 8.240 nan 0.000 0.496 79 A N 0.682 123.537 122.820 0.057 0.000 2.583 79 A HA 0.733 5.052 4.320 -0.001 0.000 0.289 79 A C -0.855 176.755 177.584 0.045 0.000 1.151 79 A CA -0.735 51.335 52.037 0.056 0.000 0.695 79 A CB 0.521 19.568 19.000 0.078 0.000 1.290 79 A HN 0.901 nan 8.150 nan 0.000 0.419 80 D N -0.168 120.226 120.400 -0.009 0.000 2.697 80 D HA -0.159 4.481 4.640 -0.001 0.000 0.235 80 D C 0.990 177.289 176.300 -0.001 0.000 1.167 80 D CA 2.388 56.376 54.000 -0.020 0.000 0.656 80 D CB -1.410 39.367 40.800 -0.038 0.000 1.025 80 D HN 2.169 nan 8.370 nan 0.000 0.419 81 G N -0.888 107.910 108.800 -0.004 0.000 2.225 81 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.267 81 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.267 81 G C 1.205 176.105 174.900 -0.000 0.000 1.024 81 G CA 0.961 46.059 45.100 -0.004 0.000 0.784 81 G HN 1.606 nan 8.290 nan 0.000 0.507 82 G N -1.043 107.759 108.800 0.004 0.000 2.176 82 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.253 82 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.253 82 G C 0.981 175.883 174.900 0.004 0.000 0.979 82 G CA 1.204 46.302 45.100 -0.003 0.000 0.641 82 G HN 1.048 nan 8.290 nan 0.000 0.530 83 K N -0.285 120.129 120.400 0.023 0.000 2.444 83 K HA 0.168 4.487 4.320 -0.001 0.000 0.193 83 K C 0.561 177.202 176.600 0.068 0.000 1.024 83 K CA 0.404 56.710 56.287 0.031 0.000 1.077 83 K CB 0.305 32.823 32.500 0.029 0.000 0.833 83 K HN 0.599 nan 8.250 nan 0.000 0.517 84 H N 0.080 119.117 119.070 -0.055 0.000 2.609 84 H HA 0.348 4.903 4.556 -0.001 0.000 0.344 84 H C -1.582 173.685 175.328 -0.101 0.000 1.040 84 H CA -0.729 55.275 56.048 -0.073 0.000 1.216 84 H CB 1.183 30.903 29.762 -0.071 0.000 1.529 84 H HN -0.264 nan 8.280 nan 0.000 0.519 85 V N 3.848 123.476 119.914 -0.477 0.000 2.540 85 V HA 0.770 4.889 4.120 -0.001 0.000 0.302 85 V C -0.387 175.352 176.094 -0.591 0.000 1.035 85 V CA -0.426 61.612 62.300 -0.437 0.000 0.873 85 V CB 1.440 33.059 31.823 -0.340 0.000 0.992 85 V HN 0.991 nan 8.190 nan 0.000 0.428 86 A N 4.221 126.741 122.820 -0.499 0.000 2.355 86 A HA 0.886 5.205 4.320 -0.001 0.000 0.317 86 A C -1.603 175.777 177.584 -0.340 0.000 1.094 86 A CA -0.447 51.379 52.037 -0.352 0.000 0.764 86 A CB 0.982 19.837 19.000 -0.243 0.000 1.230 86 A HN 0.732 nan 8.150 nan 0.000 0.448 87 Y N 1.582 121.884 120.300 0.004 0.000 2.364 87 Y HA 0.532 5.081 4.550 -0.001 0.000 0.340 87 Y C 0.099 176.065 175.900 0.109 0.000 0.975 87 Y CA -0.497 57.659 58.100 0.092 0.000 1.089 87 Y CB 1.809 40.369 38.460 0.166 0.000 1.192 87 Y HN 0.499 nan 8.280 nan 0.000 0.454 88 I N 5.479 126.187 120.570 0.230 0.000 2.312 88 I HA 0.352 4.522 4.170 -0.001 0.000 0.290 88 I C -0.624 175.622 176.117 0.216 0.000 1.008 88 I CA -0.310 61.091 61.300 0.169 0.000 1.226 88 I CB 0.737 38.702 38.000 -0.059 0.000 1.371 88 I HN 0.478 nan 8.210 nan 0.000 0.468 89 I N 6.489 127.222 120.570 0.272 0.000 2.433 89 I HA 0.391 4.560 4.170 -0.001 0.000 0.292 89 I C 0.315 176.594 176.117 0.271 0.000 1.001 89 I CA -0.697 60.732 61.300 0.216 0.000 1.119 89 I CB 1.530 39.619 38.000 0.148 0.000 1.289 89 I HN 0.474 nan 8.210 nan 0.000 0.438 90 R N 2.837 123.452 120.500 0.192 0.000 2.641 90 R HA 0.344 4.683 4.340 -0.001 0.000 0.269 90 R C -0.093 176.188 176.300 -0.032 0.000 1.074 90 R CA -0.120 56.054 56.100 0.124 0.000 1.133 90 R CB 1.148 31.493 30.300 0.075 0.000 1.029 90 R HN 0.613 nan 8.270 nan 0.000 0.488 91 S N -0.432 115.202 115.700 -0.109 0.000 2.578 91 S HA 0.179 4.648 4.470 -0.001 0.000 0.301 91 S C 0.475 174.979 174.600 -0.160 0.000 1.091 91 S CA -0.697 57.418 58.200 -0.141 0.000 1.032 91 S CB 0.979 64.136 63.200 -0.072 0.000 1.064 91 S HN 0.690 nan 8.310 nan 0.000 0.508 92 H N 0.971 120.022 119.070 -0.030 0.000 2.547 92 H HA 0.195 4.750 4.556 -0.001 0.000 0.272 92 H C 0.110 175.412 175.328 -0.042 0.000 0.989 92 H CA 0.385 56.415 56.048 -0.030 0.000 1.214 92 H CB 0.240 29.985 29.762 -0.027 0.000 1.389 92 H HN 0.167 nan 8.280 nan 0.000 0.577 93 V N 2.201 122.131 119.914 0.026 0.000 2.406 93 V HA 0.014 4.134 4.120 -0.001 0.000 0.272 93 V C 0.428 176.567 176.094 0.075 0.000 1.043 93 V CA -0.953 61.334 62.300 -0.022 0.000 0.915 93 V CB 1.253 32.922 31.823 -0.257 0.000 0.988 93 V HN 0.245 nan 8.190 nan 0.000 0.466 94 K N 3.913 124.369 120.400 0.093 0.000 2.550 94 K HA -0.095 4.224 4.320 -0.001 0.000 0.280 94 K C 0.350 177.072 176.600 0.204 0.000 0.987 94 K CA 0.649 57.000 56.287 0.108 0.000 1.048 94 K CB 0.033 32.581 32.500 0.079 0.000 0.879 94 K HN 0.836 nan 8.250 nan 0.000 0.491 95 D N 1.238 121.708 120.400 0.115 0.000 2.945 95 D HA -0.180 4.460 4.640 -0.001 0.000 0.225 95 D C -1.052 175.304 176.300 0.093 0.000 1.158 95 D CA 1.214 55.286 54.000 0.119 0.000 0.805 95 D CB -1.282 39.539 40.800 0.036 0.000 1.098 95 D HN 0.565 nan 8.370 nan 0.000 0.426 96 H N -1.776 117.311 119.070 0.028 0.000 2.747 96 H HA 0.701 5.256 4.556 -0.002 0.000 0.371 96 H C -0.563 174.580 175.328 -0.308 0.000 1.161 96 H CA -0.324 55.726 56.048 0.004 0.000 1.167 96 H CB 1.160 30.910 29.762 -0.020 0.000 1.732 96 H HN -0.092 nan 8.280 nan 0.000 0.544 97 Y N 0.089 120.323 120.300 -0.110 0.000 2.644 97 Y HA 0.430 4.980 4.550 -0.000 0.000 0.338 97 Y C -0.848 174.899 175.900 -0.254 0.000 1.119 97 Y CA -0.965 57.000 58.100 -0.226 0.000 1.060 97 Y CB 1.661 39.844 38.460 -0.462 0.000 1.294 97 Y HN 0.368 nan 8.280 nan 0.000 0.472 98 I N 2.493 123.126 120.570 0.104 0.000 2.441 98 I HA 0.307 4.476 4.170 -0.001 0.000 0.295 98 I C -1.253 175.000 176.117 0.226 0.000 0.994 98 I CA -0.877 60.470 61.300 0.078 0.000 1.144 98 I CB 1.195 39.275 38.000 0.134 0.000 1.314 98 I HN 0.344 nan 8.210 nan 0.000 0.445 99 F N 6.013 126.038 119.950 0.124 0.000 2.467 99 F HA 0.363 4.890 4.527 -0.001 0.000 0.336 99 F C -0.225 175.692 175.800 0.195 0.000 1.123 99 F CA -1.230 56.830 58.000 0.100 0.000 0.964 99 F CB 1.105 40.119 39.000 0.023 0.000 1.136 99 F HN 0.259 nan 8.300 nan 0.000 0.447 100 Y N 1.894 122.360 120.300 0.276 0.000 2.341 100 Y HA 0.694 5.243 4.550 -0.001 0.000 0.338 100 Y C -0.821 175.202 175.900 0.206 0.000 0.965 100 Y CA -0.913 57.303 58.100 0.192 0.000 1.108 100 Y CB 1.577 40.105 38.460 0.113 0.000 1.180 100 Y HN 0.497 nan 8.280 nan 0.000 0.458 101 S N 4.880 120.246 115.700 -0.557 0.000 2.536 101 S HA 0.517 4.986 4.470 -0.001 0.000 0.287 101 S C -1.454 172.761 174.600 -0.641 0.000 1.101 101 S CA -1.001 56.894 58.200 -0.507 0.000 0.950 101 S CB 1.789 64.831 63.200 -0.263 0.000 1.056 101 S HN 0.673 nan 8.310 nan 0.000 0.481 102 E N 0.524 120.423 120.200 -0.503 0.000 2.234 102 E HA 0.673 5.023 4.350 -0.001 0.000 0.266 102 E C -0.068 176.399 176.600 -0.222 0.000 0.877 102 E CA -0.761 55.465 56.400 -0.291 0.000 0.758 102 E CB 2.151 31.759 29.700 -0.153 0.000 1.170 102 E HN 0.702 nan 8.360 nan 0.000 0.415 103 G N 2.026 110.784 108.800 -0.069 0.000 2.870 103 G HA2 0.579 4.538 3.960 -0.001 0.000 0.299 103 G HA3 0.579 4.538 3.960 -0.001 0.000 0.299 103 G C -1.025 173.899 174.900 0.040 0.000 1.324 103 G CA -0.432 44.700 45.100 0.052 0.000 0.808 103 G HN 0.442 nan 8.290 nan 0.000 0.535 108 K N 0.994 121.402 120.400 0.014 0.000 2.139 108 K HA 0.559 4.878 4.320 -0.001 0.000 0.243 108 K C -2.728 173.883 176.600 0.018 0.000 0.983 108 K CA -1.872 54.424 56.287 0.015 0.000 0.890 108 K CB 1.508 34.017 32.500 0.016 0.000 1.090 108 K HN -0.069 nan 8.250 nan 0.000 0.445 109 P HA -0.004 nan 4.420 nan 0.000 0.268 109 P C -1.080 176.233 177.300 0.023 0.000 1.204 109 P CA -0.329 62.783 63.100 0.019 0.000 0.768 109 P CB 0.583 32.294 31.700 0.019 0.000 0.842 110 V N 0.968 120.895 119.914 0.021 0.000 3.049 110 V HA 0.898 5.017 4.120 -0.001 0.000 0.309 110 V C -0.711 175.387 176.094 0.007 0.000 1.148 110 V CA -1.041 61.274 62.300 0.025 0.000 0.990 110 V CB 2.579 34.422 31.823 0.033 0.000 1.039 110 V HN 0.710 nan 8.190 nan 0.000 0.430 111 R N 1.661 122.171 120.500 0.017 0.000 2.734 111 R HA 0.966 5.305 4.340 -0.001 0.000 0.271 111 R C -0.407 175.919 176.300 0.044 0.000 1.021 111 R CA -0.390 55.694 56.100 -0.027 0.000 0.893 111 R CB 1.913 32.223 30.300 0.017 0.000 1.244 111 R HN 1.815 nan 8.270 nan 0.000 0.464 112 G N 0.143 108.964 108.800 0.035 0.000 2.523 112 G HA2 0.456 4.415 3.960 -0.001 0.000 0.291 112 G HA3 0.456 4.415 3.960 -0.001 0.000 0.291 112 G C -1.941 173.104 174.900 0.240 0.000 1.450 112 G CA -0.590 44.601 45.100 0.152 0.000 0.790 112 G HN 0.369 nan 8.290 nan 0.000 0.496 113 V N 0.377 120.451 119.914 0.266 0.000 2.680 113 V HA 0.672 4.792 4.120 -0.001 0.000 0.309 113 V C -0.307 176.020 176.094 0.388 0.000 1.052 113 V CA -0.792 61.690 62.300 0.303 0.000 0.908 113 V CB 1.962 33.832 31.823 0.078 0.000 1.001 113 V HN 0.705 nan 8.190 nan 0.000 0.431 114 K N 3.214 123.835 120.400 0.367 0.000 2.378 114 K HA 0.622 4.941 4.320 -0.001 0.000 0.252 114 K C -1.473 175.248 176.600 0.203 0.000 0.931 114 K CA -0.865 55.598 56.287 0.294 0.000 0.794 114 K CB 2.523 35.142 32.500 0.198 0.000 1.181 114 K HN 0.447 nan 8.250 nan 0.000 0.425 115 L N 4.244 125.540 121.223 0.122 0.000 2.275 115 L HA 0.460 4.799 4.340 -0.001 0.000 0.288 115 L C -0.797 176.032 176.870 -0.069 0.000 1.046 115 L CA -0.355 54.503 54.840 0.030 0.000 0.805 115 L CB 1.382 43.424 42.059 -0.028 0.000 1.193 115 L HN 0.457 nan 8.230 nan 0.000 0.426 116 V N 2.082 121.915 119.914 -0.135 0.000 3.001 116 V HA 1.108 5.227 4.120 -0.001 0.000 0.314 116 V C -0.190 175.964 176.094 0.101 0.000 1.099 116 V CA 0.050 62.313 62.300 -0.062 0.000 0.989 116 V CB 1.323 32.992 31.823 -0.256 0.000 1.040 116 V HN 0.994 nan 8.190 nan 0.000 0.434 117 G N 1.640 110.573 108.800 0.222 0.000 2.684 117 G HA2 0.517 4.477 3.960 -0.001 0.000 0.290 117 G HA3 0.517 4.477 3.960 -0.001 0.000 0.290 117 G C -0.261 174.751 174.900 0.187 0.000 1.425 117 G CA -0.859 44.290 45.100 0.083 0.000 0.822 117 G HN 0.756 nan 8.290 nan 0.000 0.482 118 R N -0.605 119.863 120.500 -0.054 0.000 2.193 118 R HA 0.043 4.382 4.340 -0.001 0.000 0.213 118 R C 0.128 176.398 176.300 -0.051 0.000 1.055 118 R CA 0.142 56.139 56.100 -0.170 0.000 0.995 118 R CB 0.182 30.298 30.300 -0.306 0.000 0.893 118 R HN 0.451 nan 8.270 nan 0.000 0.459 119 D N 0.798 121.124 120.400 -0.123 0.000 2.350 119 D HA 0.053 4.692 4.640 -0.001 0.000 0.249 119 D C -1.758 174.239 176.300 -0.504 0.000 1.119 119 D CA -2.300 51.566 54.000 -0.223 0.000 0.886 119 D CB 1.690 42.402 40.800 -0.148 0.000 1.195 119 D HN -0.170 nan 8.370 nan 0.000 0.437 120 P HA -0.084 nan 4.420 nan 0.000 0.220 120 P C -0.034 176.957 177.300 -0.514 0.000 1.148 120 P CA 0.950 63.342 63.100 -1.181 0.000 0.803 120 P CB 0.232 31.457 31.700 -0.791 0.000 0.782 121 K N 0.859 121.082 120.400 -0.295 0.000 2.249 121 K HA 0.112 4.431 4.320 -0.001 0.000 0.280 121 K C -0.018 176.524 176.600 -0.097 0.000 1.033 121 K CA -0.521 55.674 56.287 -0.153 0.000 0.946 121 K CB 0.110 32.545 32.500 -0.107 0.000 1.005 121 K HN -0.237 nan 8.250 nan 0.000 0.469 122 N N 3.800 122.468 118.700 -0.053 0.000 2.469 122 N HA 0.073 4.812 4.740 -0.001 0.000 0.239 122 N C -0.506 175.002 175.510 -0.003 0.000 1.053 122 N CA -0.096 52.945 53.050 -0.015 0.000 0.937 122 N CB 0.388 38.871 38.487 -0.007 0.000 1.163 122 N HN 0.572 nan 8.380 nan 0.000 0.509 123 N N 3.409 122.120 118.700 0.020 0.000 2.398 123 N HA 0.059 4.798 4.740 -0.001 0.000 0.188 123 N C 0.297 175.818 175.510 0.018 0.000 1.122 123 N CA -0.035 53.027 53.050 0.020 0.000 0.866 123 N CB 0.199 38.707 38.487 0.034 0.000 0.970 123 N HN 0.580 nan 8.380 nan 0.000 0.462 124 L N 1.861 123.096 121.223 0.019 0.000 3.829 124 L HA -0.218 4.121 4.340 -0.001 0.000 0.440 124 L C 1.484 178.347 176.870 -0.011 0.000 1.192 124 L CA 0.510 55.348 54.840 -0.003 0.000 0.848 124 L CB -0.699 41.350 42.059 -0.016 0.000 1.744 124 L HN 0.353 nan 8.230 nan 0.000 0.920 125 E N -0.067 120.124 120.200 -0.015 0.000 2.460 125 E HA 0.078 4.427 4.350 -0.001 0.000 0.200 125 E C 1.236 177.770 176.600 -0.110 0.000 1.011 125 E CA 0.818 57.190 56.400 -0.047 0.000 0.912 125 E CB 0.449 30.130 29.700 -0.031 0.000 0.953 125 E HN 0.501 nan 8.360 nan 0.000 0.494 126 A N 1.181 123.897 122.820 -0.173 0.000 2.577 126 A HA 0.288 4.607 4.320 -0.001 0.000 0.280 126 A C 1.414 178.975 177.584 -0.038 0.000 1.331 126 A CA -0.345 51.575 52.037 -0.195 0.000 0.935 126 A CB -0.280 18.432 19.000 -0.480 0.000 1.082 126 A HN 0.148 nan 8.150 nan 0.000 0.525 127 L N -0.139 121.084 121.223 0.000 0.000 2.201 127 L HA -0.079 4.261 4.340 -0.001 0.000 0.212 127 L C 2.181 179.134 176.870 0.137 0.000 1.105 127 L CA 2.030 56.917 54.840 0.079 0.000 0.775 127 L CB -0.406 41.682 42.059 0.049 0.000 0.913 127 L HN 0.687 nan 8.230 nan 0.000 0.440 128 E N -0.616 119.628 120.200 0.074 0.000 2.058 128 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 128 E C 1.547 178.191 176.600 0.073 0.000 0.997 128 E CA 1.589 58.029 56.400 0.067 0.000 0.801 128 E CB 0.091 29.819 29.700 0.046 0.000 0.746 128 E HN 0.451 nan 8.360 nan 0.000 0.450 129 D N -0.163 120.280 120.400 0.071 0.000 2.144 129 D HA -0.160 4.479 4.640 -0.001 0.000 0.199 129 D C 1.649 177.993 176.300 0.073 0.000 0.984 129 D CA 0.714 54.743 54.000 0.047 0.000 0.834 129 D CB -0.414 40.393 40.800 0.013 0.000 0.955 129 D HN 0.221 nan 8.370 nan 0.000 0.465 130 F N 2.036 121.976 119.950 -0.017 0.000 2.069 130 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 130 F C 2.160 177.958 175.800 -0.003 0.000 1.113 130 F CA 1.657 59.655 58.000 -0.003 0.000 1.214 130 F CB -0.134 38.870 39.000 0.008 0.000 0.978 130 F HN -0.095 nan 8.300 nan 0.000 0.474 131 E N 0.149 120.361 120.200 0.021 0.000 2.077 131 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 131 E C 2.267 178.785 176.600 -0.137 0.000 0.989 131 E CA 1.372 57.717 56.400 -0.090 0.000 0.800 131 E CB -0.305 29.423 29.700 0.045 0.000 0.746 131 E HN 0.379 nan 8.360 nan 0.000 0.452 132 K N 0.906 121.256 120.400 -0.082 0.000 2.026 132 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 132 K C 2.175 178.695 176.600 -0.133 0.000 1.048 132 K CA 1.233 57.471 56.287 -0.082 0.000 0.929 132 K CB -0.135 32.341 32.500 -0.039 0.000 0.713 132 K HN 0.079 nan 8.250 nan 0.000 0.439 133 A N 1.217 123.944 122.820 -0.156 0.000 1.908 133 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 133 A C 2.363 179.788 177.584 -0.265 0.000 1.181 133 A CA 2.084 54.005 52.037 -0.194 0.000 0.627 133 A CB -0.778 18.131 19.000 -0.152 0.000 0.818 133 A HN 0.514 nan 8.150 nan 0.000 0.445 134 A N -0.599 122.020 122.820 -0.335 0.000 1.877 134 A HA 0.129 4.448 4.320 -0.001 0.000 0.216 134 A C 2.430 179.884 177.584 -0.216 0.000 1.186 134 A CA 1.954 53.799 52.037 -0.319 0.000 0.620 134 A CB -1.389 17.340 19.000 -0.451 0.000 0.822 134 A HN 0.751 nan 8.150 nan 0.000 0.443 135 G N -0.679 108.014 108.800 -0.180 0.000 2.408 135 G HA2 0.065 4.024 3.960 -0.001 0.000 0.217 135 G HA3 0.065 4.024 3.960 -0.001 0.000 0.217 135 G C 1.664 176.487 174.900 -0.127 0.000 1.150 135 G CA 1.221 46.247 45.100 -0.125 0.000 0.776 135 G HN 0.819 nan 8.290 nan 0.000 0.542 136 A N 0.408 123.139 122.820 -0.150 0.000 2.076 136 A HA 0.022 4.342 4.320 -0.001 0.000 0.220 136 A C 2.223 179.692 177.584 -0.191 0.000 1.160 136 A CA 1.145 53.089 52.037 -0.156 0.000 0.653 136 A CB -0.174 18.725 19.000 -0.169 0.000 0.801 136 A HN 0.373 nan 8.150 nan 0.000 0.455 137 R N -1.783 118.578 120.500 -0.231 0.000 2.546 137 R HA 0.318 4.658 4.340 -0.001 0.000 0.320 137 R C 0.862 177.074 176.300 -0.147 0.000 1.021 137 R CA 0.409 56.352 56.100 -0.262 0.000 1.088 137 R CB 0.251 30.246 30.300 -0.509 0.000 1.278 137 R HN 0.578 nan 8.270 nan 0.000 0.557 138 G N 1.184 109.918 108.800 -0.109 0.000 2.147 138 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 138 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 138 G C 0.267 175.140 174.900 -0.045 0.000 1.005 138 G CA -0.154 44.908 45.100 -0.063 0.000 0.713 138 G HN 0.327 nan 8.290 nan 0.000 0.515 139 L N 1.143 122.326 121.223 -0.065 0.000 3.066 139 L HA 0.234 4.573 4.340 -0.001 0.000 0.265 139 L C 2.237 179.073 176.870 -0.057 0.000 1.232 139 L CA 0.638 55.452 54.840 -0.044 0.000 1.031 139 L CB 0.530 42.563 42.059 -0.044 0.000 1.379 139 L HN 0.358 nan 8.230 nan 0.000 0.563 140 S N -1.990 113.676 115.700 -0.056 0.000 2.481 140 S HA -0.121 4.348 4.470 -0.001 0.000 0.231 140 S C 1.722 176.310 174.600 -0.020 0.000 0.996 140 S CA 1.126 59.295 58.200 -0.051 0.000 0.942 140 S CB -0.441 62.731 63.200 -0.047 0.000 0.768 140 S HN 0.514 nan 8.310 nan 0.000 0.520 141 T N -1.354 113.194 114.554 -0.009 0.000 3.069 141 T HA 0.256 4.605 4.350 -0.001 0.000 0.252 141 T C 0.156 174.868 174.700 0.020 0.000 1.053 141 T CA -0.491 61.613 62.100 0.007 0.000 0.964 141 T CB -0.095 68.776 68.868 0.006 0.000 1.005 141 T HN 0.132 nan 8.240 nan 0.000 0.532 142 E N 2.384 122.598 120.200 0.023 0.000 2.390 142 E HA 0.367 4.717 4.350 -0.001 0.000 0.261 142 E C 0.088 176.725 176.600 0.062 0.000 1.076 142 E CA -0.142 56.283 56.400 0.042 0.000 0.905 142 E CB 0.877 30.608 29.700 0.051 0.000 0.984 142 E HN 0.273 nan 8.360 nan 0.000 0.427 143 S N 1.048 116.788 115.700 0.066 0.000 2.584 143 S HA 0.274 4.743 4.470 -0.001 0.000 0.270 143 S C 0.582 175.249 174.600 0.111 0.000 1.346 143 S CA -0.494 57.751 58.200 0.075 0.000 1.018 143 S CB 0.389 63.624 63.200 0.059 0.000 0.899 143 S HN 0.490 nan 8.310 nan 0.000 0.542 144 I N 2.114 122.754 120.570 0.116 0.000 2.474 144 I HA 0.605 4.775 4.170 -0.001 0.000 0.294 144 I C -1.398 174.763 176.117 0.073 0.000 1.005 144 I CA -1.131 60.255 61.300 0.144 0.000 1.113 144 I CB 1.275 39.407 38.000 0.219 0.000 1.289 144 I HN 0.493 nan 8.210 nan 0.000 0.436 145 L N 8.296 129.553 121.223 0.057 0.000 2.282 145 L HA 0.574 4.913 4.340 -0.001 0.000 0.288 145 L C -1.194 175.664 176.870 -0.020 0.000 1.033 145 L CA -0.056 54.798 54.840 0.024 0.000 0.807 145 L CB 1.240 43.322 42.059 0.038 0.000 1.209 145 L HN 0.565 nan 8.230 nan 0.000 0.423 146 I N 7.165 127.721 120.570 -0.023 0.000 2.390 146 I HA 0.378 4.547 4.170 -0.001 0.000 0.283 146 I C -1.915 174.193 176.117 -0.016 0.000 1.016 146 I CA -1.634 59.640 61.300 -0.043 0.000 1.151 146 I CB 1.290 39.262 38.000 -0.046 0.000 1.293 146 I HN 0.568 nan 8.210 nan 0.000 0.458 147 P HA 0.310 nan 4.420 nan 0.000 0.271 147 P C 0.045 177.350 177.300 0.008 0.000 1.218 147 P CA -0.339 62.767 63.100 0.011 0.000 0.780 147 P CB 1.114 32.831 31.700 0.029 0.000 0.901 148 R N 0.129 120.636 120.500 0.011 0.000 2.257 148 R HA 0.108 4.447 4.340 -0.001 0.000 0.195 148 R C 0.661 176.967 176.300 0.009 0.000 0.921 148 R CA 0.388 56.491 56.100 0.005 0.000 1.069 148 R CB 0.348 30.649 30.300 0.002 0.000 1.115 148 R HN 0.640 nan 8.270 nan 0.000 0.571 149 Q N -0.661 119.152 119.800 0.021 0.000 2.451 149 Q HA 0.525 4.864 4.340 -0.001 0.000 0.281 149 Q C -1.006 175.028 176.000 0.056 0.000 1.099 149 Q CA -0.902 54.919 55.803 0.030 0.000 0.806 149 Q CB 2.176 30.927 28.738 0.022 0.000 1.419 149 Q HN -0.199 nan 8.270 nan 0.000 0.427 150 S N 0.000 115.747 115.700 0.078 0.000 2.498 150 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 150 S CA 0.000 58.259 58.200 0.098 0.000 1.107 150 S CB 0.000 63.288 63.200 0.147 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517