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 3i8i_1_M DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N 1.122 121.539 120.400 0.028 0.000 2.267 2 K HA 0.839 5.159 4.320 -0.000 0.000 0.246 2 K C -0.682 175.945 176.600 0.045 0.000 0.954 2 K CA -0.329 55.974 56.287 0.027 0.000 0.824 2 K CB 1.944 34.455 32.500 0.018 0.000 1.167 2 K HN 0.579 nan 8.250 nan 0.000 0.431 3 T N 2.441 117.019 114.554 0.040 0.000 2.916 3 T HA 0.006 4.356 4.350 -0.000 0.000 0.303 3 T C -0.678 174.073 174.700 0.084 0.000 1.025 3 T CA 0.183 62.322 62.100 0.065 0.000 1.142 3 T CB -0.118 68.777 68.868 0.045 0.000 0.947 3 T HN 0.373 nan 8.240 nan 0.000 0.544 4 Y N 4.274 124.567 120.300 -0.012 0.000 2.526 4 Y HA 0.371 4.921 4.550 -0.000 0.000 0.330 4 Y C -0.116 175.768 175.900 -0.027 0.000 1.156 4 Y CA -0.228 57.863 58.100 -0.015 0.000 1.419 4 Y CB 0.421 38.876 38.460 -0.009 0.000 1.250 4 Y HN 0.329 nan 8.280 nan 0.000 0.540 5 V N 9.799 129.280 119.914 -0.721 0.000 2.378 5 V HA 0.470 4.590 4.120 -0.000 0.000 0.288 5 V C -2.295 173.220 176.094 -0.965 0.000 1.016 5 V CA -2.454 59.458 62.300 -0.648 0.000 0.840 5 V CB 1.121 32.745 31.823 -0.331 0.000 0.994 5 V HN 0.821 nan 8.190 nan 0.000 0.431 6 P HA 0.148 nan 4.420 nan 0.000 0.273 6 P C -0.820 176.336 177.300 -0.240 0.000 1.252 6 P CA 0.041 62.900 63.100 -0.402 0.000 0.809 6 P CB 0.380 32.001 31.700 -0.131 0.000 1.017 7 K N 0.080 120.426 120.400 -0.090 0.000 2.082 7 K HA 0.294 4.614 4.320 -0.000 0.000 0.246 7 K C 1.158 177.747 176.600 -0.019 0.000 1.061 7 K CA -0.250 56.007 56.287 -0.051 0.000 0.952 7 K CB -0.588 31.907 32.500 -0.009 0.000 1.513 7 K HN 0.070 nan 8.250 nan 0.000 0.631 8 Q N 0.402 120.203 119.800 0.002 0.000 2.077 8 Q HA -0.070 4.270 4.340 -0.000 0.000 0.206 8 Q C 0.623 176.646 176.000 0.039 0.000 0.989 8 Q CA 1.710 57.525 55.803 0.019 0.000 0.853 8 Q CB -1.139 27.615 28.738 0.026 0.000 0.907 8 Q HN 0.700 nan 8.270 nan 0.000 0.418 9 V N -1.170 118.772 119.914 0.047 0.000 3.670 9 V HA -0.243 3.877 4.120 -0.000 0.000 0.524 9 V C -0.728 175.414 176.094 0.079 0.000 0.682 9 V CA 0.298 62.636 62.300 0.064 0.000 2.081 9 V CB -0.310 31.552 31.823 0.065 0.000 2.492 9 V HN 0.325 nan 8.190 nan 0.000 0.515 10 E N 5.225 125.476 120.200 0.086 0.000 2.152 10 E HA 0.611 4.961 4.350 -0.000 0.000 0.285 10 E C -2.299 174.387 176.600 0.144 0.000 1.043 10 E CA -1.468 54.993 56.400 0.101 0.000 0.839 10 E CB 0.838 30.590 29.700 0.087 0.000 1.069 10 E HN 0.856 nan 8.360 nan 0.000 0.399 11 P HA 0.044 nan 4.420 nan 0.000 0.264 11 P C -0.531 176.951 177.300 0.304 0.000 1.229 11 P CA -0.115 63.140 63.100 0.259 0.000 0.780 11 P CB 0.399 32.267 31.700 0.280 0.000 0.808 12 R N 2.843 123.507 120.500 0.273 0.000 2.490 12 R HA 0.349 4.689 4.340 -0.000 0.000 0.278 12 R C -1.176 175.313 176.300 0.316 0.000 1.069 12 R CA -0.320 55.952 56.100 0.286 0.000 1.080 12 R CB 0.503 30.934 30.300 0.218 0.000 1.030 12 R HN 0.362 nan 8.270 nan 0.000 0.491 13 W N 4.297 125.649 121.300 0.087 0.000 2.443 13 W HA 0.325 4.985 4.660 0.000 0.000 0.303 13 W C -1.006 175.544 176.519 0.052 0.000 0.991 13 W CA -0.449 56.945 57.345 0.082 0.000 1.522 13 W CB 1.326 30.794 29.460 0.013 0.000 1.315 13 W HN 0.212 nan 8.180 nan 0.000 0.419 14 V N 5.067 125.086 119.914 0.175 0.000 2.785 14 V HA 0.377 4.497 4.120 -0.000 0.000 0.300 14 V C 0.026 176.168 176.094 0.080 0.000 1.062 14 V CA -0.884 61.479 62.300 0.105 0.000 1.029 14 V CB 1.504 33.351 31.823 0.041 0.000 1.024 14 V HN 0.245 nan 8.190 nan 0.000 0.477 15 L N 4.869 126.124 121.223 0.053 0.000 2.354 15 L HA 0.700 5.040 4.340 -0.000 0.000 0.269 15 L C -0.790 176.092 176.870 0.021 0.000 1.005 15 L CA -0.354 54.499 54.840 0.022 0.000 0.819 15 L CB 1.655 43.722 42.059 0.013 0.000 1.311 15 L HN 0.602 nan 8.230 nan 0.000 0.423 16 I N 3.321 123.904 120.570 0.021 0.000 2.730 16 I HA 0.284 4.454 4.170 -0.000 0.000 0.298 16 I C 0.597 176.737 176.117 0.038 0.000 1.089 16 I CA -0.608 60.705 61.300 0.022 0.000 1.041 16 I CB 2.365 40.372 38.000 0.012 0.000 1.235 16 I HN 0.560 nan 8.210 nan 0.000 0.423 17 D N 3.565 123.986 120.400 0.035 0.000 2.120 17 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 17 D C 1.546 177.874 176.300 0.047 0.000 0.972 17 D CA 1.793 55.819 54.000 0.044 0.000 0.837 17 D CB 0.527 41.348 40.800 0.035 0.000 0.989 17 D HN 0.753 nan 8.370 nan 0.000 0.469 18 A N 0.507 123.349 122.820 0.036 0.000 4.152 18 A HA -0.304 4.016 4.320 -0.000 0.000 0.256 18 A C 0.726 178.331 177.584 0.035 0.000 0.844 18 A CA 1.541 53.600 52.037 0.036 0.000 1.324 18 A CB -2.033 16.995 19.000 0.047 0.000 1.032 18 A HN 0.497 nan 8.150 nan 0.000 0.773 19 E N -0.156 120.066 120.200 0.037 0.000 2.417 19 E HA 0.359 4.709 4.350 -0.000 0.000 0.261 19 E C 1.457 178.072 176.600 0.026 0.000 1.000 19 E CA 1.074 57.494 56.400 0.034 0.000 0.919 19 E CB -0.165 29.556 29.700 0.034 0.000 0.955 19 E HN 1.890 nan 8.360 nan 0.000 0.455 20 G N 4.222 113.036 108.800 0.024 0.000 2.245 20 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 20 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 20 G C 0.018 174.927 174.900 0.016 0.000 0.985 20 G CA 0.417 45.528 45.100 0.019 0.000 0.625 20 G HN 0.500 nan 8.290 nan 0.000 0.536 21 K N 1.569 121.980 120.400 0.017 0.000 2.382 21 K HA 0.380 4.700 4.320 -0.000 0.000 0.275 21 K C 1.613 178.221 176.600 0.013 0.000 1.009 21 K CA 0.416 56.710 56.287 0.013 0.000 0.970 21 K CB 0.491 32.998 32.500 0.013 0.000 0.934 21 K HN 0.232 nan 8.250 nan 0.000 0.479 22 T N 1.563 116.122 114.554 0.008 0.000 2.334 22 T HA -0.172 4.178 4.350 -0.000 0.000 0.224 22 T C 1.379 176.086 174.700 0.012 0.000 1.464 22 T CA 1.724 63.829 62.100 0.008 0.000 1.331 22 T CB -0.117 68.752 68.868 0.002 0.000 0.874 22 T HN 0.601 nan 8.240 nan 0.000 0.385 23 L N -2.307 118.920 121.223 0.008 0.000 1.462 23 L HA 0.356 4.696 4.340 -0.000 0.000 0.064 23 L C 1.982 178.853 176.870 0.002 0.000 1.616 23 L CA 1.502 56.349 54.840 0.012 0.000 1.045 23 L CB -0.934 41.137 42.059 0.020 0.000 2.016 23 L HN 0.436 nan 8.230 nan 0.000 0.421 24 G N 1.165 109.962 108.800 -0.005 0.000 2.491 24 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 24 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 24 G C 1.339 176.230 174.900 -0.016 0.000 1.180 24 G CA 1.153 46.244 45.100 -0.015 0.000 0.774 24 G HN 0.373 nan 8.290 nan 0.000 0.562 25 R N -0.156 120.335 120.500 -0.013 0.000 2.133 25 R HA -0.114 4.226 4.340 -0.000 0.000 0.247 25 R C 2.440 178.731 176.300 -0.016 0.000 1.151 25 R CA 1.321 57.412 56.100 -0.015 0.000 0.971 25 R CB -1.147 29.146 30.300 -0.011 0.000 0.866 25 R HN 0.473 nan 8.270 nan 0.000 0.447 26 L N 0.569 121.786 121.223 -0.010 0.000 2.023 26 L HA 0.057 4.397 4.340 -0.000 0.000 0.205 26 L C 2.337 179.198 176.870 -0.016 0.000 1.073 26 L CA 1.995 56.829 54.840 -0.010 0.000 0.745 26 L CB -1.102 40.957 42.059 0.000 0.000 0.900 26 L HN 0.142 nan 8.230 nan 0.000 0.435 27 A N -0.959 121.854 122.820 -0.011 0.000 1.915 27 A HA -0.339 3.981 4.320 -0.000 0.000 0.220 27 A C 2.268 179.836 177.584 -0.026 0.000 1.198 27 A CA 2.891 54.920 52.037 -0.013 0.000 0.647 27 A CB -1.559 17.433 19.000 -0.013 0.000 0.825 27 A HN 0.568 nan 8.150 nan 0.000 0.456 28 T N 0.222 114.758 114.554 -0.031 0.000 2.536 28 T HA -0.237 4.113 4.350 -0.000 0.000 0.263 28 T C 1.984 176.651 174.700 -0.055 0.000 1.115 28 T CA 1.996 64.070 62.100 -0.042 0.000 1.180 28 T CB -0.311 68.534 68.868 -0.039 0.000 0.864 28 T HN 0.539 nan 8.240 nan 0.000 0.419 29 K N 0.996 121.364 120.400 -0.053 0.000 2.059 29 K HA -0.090 4.230 4.320 -0.000 0.000 0.212 29 K C 2.279 178.828 176.600 -0.085 0.000 1.050 29 K CA 1.436 57.682 56.287 -0.069 0.000 0.927 29 K CB -1.032 31.435 32.500 -0.055 0.000 0.714 29 K HN 0.467 nan 8.250 nan 0.000 0.447 30 I N 1.354 121.886 120.570 -0.065 0.000 2.127 30 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 30 I C 2.666 178.737 176.117 -0.077 0.000 1.075 30 I CA 1.388 62.647 61.300 -0.068 0.000 1.334 30 I CB -0.677 37.300 38.000 -0.040 0.000 1.040 30 I HN 0.095 nan 8.210 nan 0.000 0.405 31 A N 0.817 123.601 122.820 -0.059 0.000 1.892 31 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 31 A C 2.410 179.939 177.584 -0.093 0.000 1.188 31 A CA 2.774 54.776 52.037 -0.057 0.000 0.631 31 A CB -1.302 17.671 19.000 -0.046 0.000 0.822 31 A HN 0.448 nan 8.150 nan 0.000 0.447 32 T N 0.141 114.626 114.554 -0.115 0.000 2.720 32 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 32 T C 1.709 176.311 174.700 -0.164 0.000 1.037 32 T CA 1.660 63.670 62.100 -0.151 0.000 1.144 32 T CB -0.334 68.449 68.868 -0.140 0.000 0.864 32 T HN 0.228 nan 8.240 nan 0.000 0.444 33 L N 0.540 121.641 121.223 -0.204 0.000 2.109 33 L HA 0.044 4.384 4.340 -0.000 0.000 0.207 33 L C 2.313 179.116 176.870 -0.112 0.000 1.086 33 L CA 0.961 55.621 54.840 -0.299 0.000 0.760 33 L CB -0.970 40.897 42.059 -0.320 0.000 0.910 33 L HN 0.192 nan 8.230 nan 0.000 0.437 34 L N -0.028 121.136 121.223 -0.098 0.000 2.051 34 L HA -0.176 4.164 4.340 -0.000 0.000 0.214 34 L C 1.171 178.042 176.870 0.002 0.000 1.076 34 L CA 1.474 56.266 54.840 -0.080 0.000 0.758 34 L CB -1.059 40.956 42.059 -0.074 0.000 0.890 34 L HN 0.415 nan 8.230 nan 0.000 0.433 35 R N -0.731 119.782 120.500 0.022 0.000 2.368 35 R HA 0.478 4.818 4.340 -0.000 0.000 0.302 35 R C 0.611 177.017 176.300 0.176 0.000 1.002 35 R CA -0.182 56.012 56.100 0.156 0.000 0.929 35 R CB 0.177 30.446 30.300 -0.053 0.000 1.073 35 R HN 0.076 nan 8.270 nan 0.000 0.464 36 G N 2.745 111.846 108.800 0.501 0.000 2.764 36 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.278 36 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.278 36 G C 0.068 175.136 174.900 0.281 0.000 0.686 36 G CA -0.315 45.044 45.100 0.432 0.000 2.105 36 G HN 0.610 nan 8.290 nan 0.000 0.562 37 K N 0.728 121.203 120.400 0.124 0.000 2.498 37 K HA 0.101 4.421 4.320 -0.000 0.000 0.207 37 K C 0.787 177.439 176.600 0.086 0.000 1.033 37 K CA -0.244 55.955 56.287 -0.148 0.000 1.138 37 K CB 0.350 32.560 32.500 -0.484 0.000 0.860 37 K HN 0.729 nan 8.250 nan 0.000 0.490 38 H N -1.238 117.816 119.070 -0.027 0.000 3.255 38 H HA 0.202 4.758 4.556 -0.000 0.000 0.256 38 H C -0.044 175.311 175.328 0.046 0.000 1.049 38 H CA -0.499 55.549 56.048 -0.001 0.000 1.202 38 H CB 0.163 29.923 29.762 -0.002 0.000 1.497 38 H HN -0.091 nan 8.280 nan 0.000 0.503 39 R N 2.524 122.787 120.500 -0.396 0.000 2.234 39 R HA 0.236 4.576 4.340 -0.000 0.000 0.324 39 R C -2.216 174.086 176.300 0.003 0.000 1.054 39 R CA -1.667 54.298 56.100 -0.225 0.000 0.912 39 R CB 0.587 30.753 30.300 -0.224 0.000 1.030 39 R HN 0.014 nan 8.270 nan 0.000 0.455 40 P HA -0.115 nan 4.420 nan 0.000 0.250 40 P C -0.399 176.965 177.300 0.107 0.000 1.239 40 P CA 1.063 64.200 63.100 0.061 0.000 0.756 40 P CB 0.076 31.792 31.700 0.026 0.000 1.013 41 D N -3.641 116.841 120.400 0.136 0.000 2.673 41 D HA -0.041 4.599 4.640 -0.000 0.000 0.278 41 D C -0.223 176.161 176.300 0.141 0.000 1.393 41 D CA -0.612 53.495 54.000 0.178 0.000 0.805 41 D CB -0.759 40.181 40.800 0.233 0.000 1.110 41 D HN 0.210 nan 8.370 nan 0.000 0.476 42 W N 2.715 124.025 121.300 0.017 0.000 2.611 42 W HA 0.130 4.790 4.660 -0.000 0.000 0.346 42 W C -1.329 175.196 176.519 0.012 0.000 1.365 42 W CA 0.643 57.992 57.345 0.007 0.000 1.313 42 W CB 0.390 29.856 29.460 0.010 0.000 1.351 42 W HN -0.195 nan 8.180 nan 0.000 0.576 43 T N 9.397 123.421 114.554 -0.884 0.000 2.797 43 T HA 0.206 4.556 4.350 -0.000 0.000 0.279 43 T C -1.238 172.595 174.700 -1.446 0.000 0.991 43 T CA -1.149 60.424 62.100 -0.878 0.000 0.979 43 T CB 2.070 70.666 68.868 -0.454 0.000 0.943 43 T HN 0.345 nan 8.240 nan 0.000 0.444 44 P HA -0.008 nan 4.420 nan 0.000 0.235 44 P C 0.550 177.656 177.300 -0.323 0.000 1.177 44 P CA 0.559 63.253 63.100 -0.677 0.000 0.785 44 P CB 0.099 31.713 31.700 -0.143 0.000 0.885 45 N N -0.809 117.720 118.700 -0.285 0.000 2.270 45 N HA 0.054 4.794 4.740 -0.000 0.000 0.198 45 N C 1.279 176.695 175.510 -0.158 0.000 1.117 45 N CA -0.298 52.655 53.050 -0.161 0.000 0.845 45 N CB 0.273 38.687 38.487 -0.122 0.000 0.980 45 N HN -0.097 nan 8.380 nan 0.000 0.486 46 V N 0.153 119.929 119.914 -0.230 0.000 3.307 46 V HA 0.442 4.562 4.120 -0.000 0.000 0.244 46 V C 0.332 176.358 176.094 -0.113 0.000 1.196 46 V CA 0.729 62.929 62.300 -0.165 0.000 1.132 46 V CB -0.160 31.551 31.823 -0.186 0.000 0.875 46 V HN 0.355 nan 8.190 nan 0.000 0.468 47 A N 1.427 124.171 122.820 -0.127 0.000 2.238 47 A HA -0.147 4.173 4.320 -0.000 0.000 0.273 47 A C 0.082 177.673 177.584 0.011 0.000 1.399 47 A CA 1.175 53.209 52.037 -0.006 0.000 0.723 47 A CB -2.003 16.995 19.000 -0.002 0.000 1.170 47 A HN 1.334 nan 8.150 nan 0.000 0.336 48 M N 0.013 119.646 119.600 0.055 0.000 2.705 48 M HA 0.543 5.023 4.480 -0.000 0.000 0.387 48 M C 0.726 177.113 176.300 0.144 0.000 1.204 48 M CA 0.009 55.354 55.300 0.076 0.000 0.905 48 M CB -0.163 32.457 32.600 0.032 0.000 1.394 48 M HN 1.235 nan 8.290 nan 0.000 0.515 49 G N -0.025 108.876 108.800 0.168 0.000 2.570 49 G HA2 0.415 4.375 3.960 -0.000 0.000 0.276 49 G HA3 0.415 4.375 3.960 -0.000 0.000 0.276 49 G C -0.509 174.461 174.900 0.115 0.000 1.346 49 G CA -0.529 44.690 45.100 0.199 0.000 1.034 49 G HN 0.393 nan 8.290 nan 0.000 0.512 50 D N -1.114 119.350 120.400 0.107 0.000 2.451 50 D HA 0.379 5.019 4.640 -0.000 0.000 0.259 50 D C -0.665 175.544 176.300 -0.151 0.000 1.201 50 D CA 0.096 54.134 54.000 0.063 0.000 1.028 50 D CB 0.835 41.681 40.800 0.077 0.000 1.095 50 D HN 0.038 nan 8.370 nan 0.000 0.539 51 F N -0.111 119.565 119.950 -0.457 0.000 2.422 51 F HA 0.362 4.889 4.527 0.000 0.000 0.333 51 F C 0.354 175.847 175.800 -0.513 0.000 1.095 51 F CA -0.659 56.898 58.000 -0.737 0.000 1.038 51 F CB 1.519 39.451 39.000 -1.780 0.000 1.156 51 F HN -0.155 nan 8.300 nan 0.000 0.483 52 V N 3.267 123.029 119.914 -0.253 0.000 2.680 52 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 52 V C -1.026 175.037 176.094 -0.052 0.000 1.052 52 V CA -0.916 61.310 62.300 -0.123 0.000 0.908 52 V CB 2.182 33.937 31.823 -0.113 0.000 1.001 52 V HN 0.505 nan 8.190 nan 0.000 0.431 53 V N 3.042 122.965 119.914 0.014 0.000 2.483 53 V HA 0.715 4.835 4.120 -0.000 0.000 0.297 53 V C -0.569 175.564 176.094 0.065 0.000 1.027 53 V CA -0.713 61.630 62.300 0.072 0.000 0.855 53 V CB 1.453 33.259 31.823 -0.029 0.000 0.995 53 V HN 0.486 nan 8.190 nan 0.000 0.424 54 V N 5.287 125.276 119.914 0.126 0.000 2.495 54 V HA 0.723 4.843 4.120 -0.000 0.000 0.298 54 V C 0.138 176.350 176.094 0.196 0.000 1.031 54 V CA -0.467 61.898 62.300 0.109 0.000 0.871 54 V CB 1.967 33.826 31.823 0.060 0.000 0.988 54 V HN 0.924 nan 8.190 nan 0.000 0.432 55 V N 1.163 121.173 119.914 0.160 0.000 3.177 55 V HA 0.620 4.740 4.120 -0.000 0.000 0.319 55 V C 0.373 176.545 176.094 0.129 0.000 1.125 55 V CA -1.041 61.370 62.300 0.186 0.000 1.029 55 V CB 1.298 33.217 31.823 0.161 0.000 1.119 55 V HN 0.939 nan 8.190 nan 0.000 0.452 56 N N -0.123 118.651 118.700 0.123 0.000 2.738 56 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 56 N C 0.181 175.738 175.510 0.079 0.000 1.047 56 N CA 0.428 53.531 53.050 0.089 0.000 0.707 56 N CB -0.684 37.845 38.487 0.069 0.000 0.937 56 N HN 1.287 nan 8.380 nan 0.000 0.545 57 A N 1.582 124.455 122.820 0.088 0.000 2.506 57 A HA 0.384 4.704 4.320 -0.000 0.000 0.320 57 A C 0.996 178.619 177.584 0.065 0.000 1.424 57 A CA 0.530 52.608 52.037 0.069 0.000 1.044 57 A CB 0.167 19.204 19.000 0.062 0.000 1.140 57 A HN 0.559 nan 8.150 nan 0.000 0.538 58 D N 1.171 121.606 120.400 0.058 0.000 4.347 58 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 58 D C 0.063 176.392 176.300 0.047 0.000 0.399 58 D CA -0.184 53.849 54.000 0.054 0.000 0.631 58 D CB -0.987 39.844 40.800 0.052 0.000 1.620 58 D HN 0.394 nan 8.370 nan 0.000 0.080 59 K N 1.736 122.164 120.400 0.047 0.000 2.500 59 K HA 0.286 4.606 4.320 -0.000 0.000 0.206 59 K C 0.858 177.481 176.600 0.037 0.000 1.034 59 K CA -0.107 56.203 56.287 0.040 0.000 1.179 59 K CB 0.684 33.209 32.500 0.040 0.000 0.884 59 K HN 0.522 nan 8.250 nan 0.000 0.493 60 I N -0.024 120.570 120.570 0.040 0.000 2.395 60 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 60 I C 0.107 176.243 176.117 0.032 0.000 1.023 60 I CA -0.817 60.504 61.300 0.036 0.000 1.350 60 I CB 0.344 38.369 38.000 0.041 0.000 1.409 60 I HN -0.217 nan 8.210 nan 0.000 0.507 61 R N 3.853 124.368 120.500 0.025 0.000 2.297 61 R HA 0.611 4.951 4.340 -0.000 0.000 0.308 61 R C -0.631 175.679 176.300 0.018 0.000 1.029 61 R CA -0.430 55.682 56.100 0.020 0.000 0.929 61 R CB 1.399 31.708 30.300 0.015 0.000 1.046 61 R HN 0.595 nan 8.270 nan 0.000 0.461 62 V N 1.794 121.718 119.914 0.017 0.000 2.850 62 V HA 0.467 4.587 4.120 -0.000 0.000 0.315 62 V C 0.507 176.603 176.094 0.003 0.000 1.064 62 V CA -0.596 61.711 62.300 0.011 0.000 0.979 62 V CB 2.052 33.883 31.823 0.013 0.000 1.039 62 V HN 0.791 nan 8.190 nan 0.000 0.452 63 T N 1.289 115.841 114.554 -0.004 0.000 2.936 63 T HA 0.641 4.991 4.350 -0.000 0.000 0.282 63 T C 0.606 175.300 174.700 -0.010 0.000 1.003 63 T CA 0.770 62.867 62.100 -0.006 0.000 1.005 63 T CB 0.970 69.833 68.868 -0.008 0.000 1.097 63 T HN 1.667 nan 8.240 nan 0.000 0.532 64 G N 2.219 111.013 108.800 -0.010 0.000 2.582 64 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.288 64 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.288 64 G C 0.219 175.112 174.900 -0.011 0.000 1.247 64 G CA 0.725 45.818 45.100 -0.012 0.000 0.972 64 G HN 0.825 nan 8.290 nan 0.000 0.557 65 K N 0.545 120.936 120.400 -0.015 0.000 2.440 65 K HA 0.218 4.538 4.320 -0.000 0.000 0.206 65 K C 2.021 178.608 176.600 -0.021 0.000 1.025 65 K CA 0.201 56.480 56.287 -0.015 0.000 1.135 65 K CB 0.460 32.952 32.500 -0.014 0.000 0.856 65 K HN 0.463 nan 8.250 nan 0.000 0.502 66 K N 1.061 121.444 120.400 -0.027 0.000 2.059 66 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 66 K C 1.732 178.311 176.600 -0.035 0.000 1.050 66 K CA 1.377 57.638 56.287 -0.043 0.000 0.927 66 K CB -0.370 32.103 32.500 -0.046 0.000 0.714 66 K HN 0.114 nan 8.250 nan 0.000 0.447 67 L N 1.265 122.480 121.223 -0.014 0.000 2.030 67 L HA -0.312 4.028 4.340 -0.000 0.000 0.222 67 L C 2.325 179.195 176.870 -0.000 0.000 1.082 67 L CA 1.744 56.585 54.840 0.002 0.000 0.785 67 L CB -0.356 41.709 42.059 0.009 0.000 0.895 67 L HN 0.315 nan 8.230 nan 0.000 0.439 68 E N -1.157 119.040 120.200 -0.006 0.000 2.340 68 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 68 E C 1.145 177.735 176.600 -0.017 0.000 0.996 68 E CA 0.492 56.890 56.400 -0.005 0.000 0.869 68 E CB 0.196 29.895 29.700 -0.002 0.000 0.835 68 E HN 0.634 nan 8.360 nan 0.000 0.493 69 Q N 1.301 121.083 119.800 -0.030 0.000 2.211 69 Q HA 0.241 4.581 4.340 -0.000 0.000 0.301 69 Q C -0.282 175.672 176.000 -0.075 0.000 0.884 69 Q CA -0.226 55.551 55.803 -0.043 0.000 1.115 69 Q CB 0.250 28.968 28.738 -0.033 0.000 1.217 69 Q HN -0.157 nan 8.270 nan 0.000 0.451 70 K N 2.312 122.644 120.400 -0.113 0.000 2.425 70 K HA 0.309 4.629 4.320 -0.000 0.000 0.259 70 K C -0.811 175.629 176.600 -0.267 0.000 0.978 70 K CA -0.736 55.426 56.287 -0.209 0.000 0.883 70 K CB 0.896 33.233 32.500 -0.272 0.000 1.110 70 K HN 0.391 nan 8.250 nan 0.000 0.436 71 I N 2.711 123.149 120.570 -0.220 0.000 2.354 71 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 71 I C -0.815 175.231 176.117 -0.119 0.000 1.007 71 I CA -0.909 60.305 61.300 -0.144 0.000 1.167 71 I CB -0.345 37.631 38.000 -0.040 0.000 1.320 71 I HN 0.430 nan 8.210 nan 0.000 0.458 72 Y N 4.179 124.517 120.300 0.063 0.000 2.411 72 Y HA 0.437 4.987 4.550 -0.000 0.000 0.333 72 Y C 1.438 177.372 175.900 0.057 0.000 1.186 72 Y CA 0.078 58.234 58.100 0.094 0.000 1.381 72 Y CB 0.957 39.489 38.460 0.120 0.000 1.273 72 Y HN 0.719 nan 8.280 nan 0.000 0.546 73 T N 1.966 116.646 114.554 0.209 0.000 2.900 73 T HA 0.756 5.106 4.350 -0.000 0.000 0.295 73 T C -0.736 174.020 174.700 0.093 0.000 1.044 73 T CA -1.227 60.947 62.100 0.124 0.000 0.995 73 T CB 1.671 70.594 68.868 0.092 0.000 1.072 73 T HN 0.637 nan 8.240 nan 0.000 0.473 74 R N 1.249 121.798 120.500 0.082 0.000 2.686 74 R HA 0.491 4.831 4.340 -0.000 0.000 0.286 74 R C -1.897 174.484 176.300 0.136 0.000 0.969 74 R CA -0.962 55.179 56.100 0.069 0.000 0.898 74 R CB 2.216 32.525 30.300 0.015 0.000 1.183 74 R HN 0.778 nan 8.270 nan 0.000 0.456 75 Y N 2.231 122.534 120.300 0.005 0.000 2.332 75 Y HA 0.220 4.770 4.550 -0.000 0.000 0.326 75 Y C 0.043 175.962 175.900 0.032 0.000 0.978 75 Y CA -0.639 57.473 58.100 0.020 0.000 1.205 75 Y CB 0.990 39.461 38.460 0.018 0.000 1.131 75 Y HN 0.767 nan 8.280 nan 0.000 0.462 76 S N 2.591 118.047 115.700 -0.407 0.000 2.587 76 S HA 0.257 4.727 4.470 -0.000 0.000 0.252 76 S C 1.358 175.530 174.600 -0.714 0.000 1.282 76 S CA -0.021 57.974 58.200 -0.341 0.000 0.977 76 S CB 0.068 63.156 63.200 -0.187 0.000 1.015 76 S HN 0.961 nan 8.310 nan 0.000 0.557 77 G N -1.614 107.032 108.800 -0.256 0.000 2.662 77 G HA2 0.226 4.186 3.960 -0.000 0.000 0.212 77 G HA3 0.226 4.186 3.960 -0.000 0.000 0.212 77 G C -0.091 174.628 174.900 -0.300 0.000 1.141 77 G CA -0.173 44.722 45.100 -0.342 0.000 0.797 77 G HN 0.545 nan 8.290 nan 0.000 0.531 78 Y N 1.047 121.165 120.300 -0.303 0.000 2.296 78 Y HA 0.346 4.896 4.550 -0.000 0.000 0.343 78 Y C -1.841 174.024 175.900 -0.058 0.000 1.292 78 Y CA -2.493 55.525 58.100 -0.136 0.000 1.490 78 Y CB -0.159 38.239 38.460 -0.104 0.000 1.359 78 Y HN -0.104 nan 8.280 nan 0.000 0.599 79 P HA 0.148 nan 4.420 nan 0.000 0.271 79 P C 0.326 177.709 177.300 0.139 0.000 1.216 79 P CA 1.063 64.253 63.100 0.150 0.000 0.771 79 P CB 0.564 32.325 31.700 0.102 0.000 0.864 80 G N 2.855 111.745 108.800 0.150 0.000 2.203 80 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 80 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 80 G C 0.915 175.884 174.900 0.116 0.000 1.012 80 G CA 0.142 45.312 45.100 0.117 0.000 0.749 80 G HN 0.807 nan 8.290 nan 0.000 0.512 81 G N -0.784 108.108 108.800 0.152 0.000 3.332 81 G HA2 0.429 4.389 3.960 -0.000 0.000 0.242 81 G HA3 0.429 4.389 3.960 -0.000 0.000 0.242 81 G C 0.394 175.370 174.900 0.128 0.000 1.276 81 G CA 0.183 45.313 45.100 0.050 0.000 0.988 81 G HN 0.725 nan 8.290 nan 0.000 0.517 82 L N 0.098 121.448 121.223 0.212 0.000 2.312 82 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 82 L C -0.161 176.772 176.870 0.105 0.000 1.070 82 L CA -0.491 54.473 54.840 0.207 0.000 0.805 82 L CB 1.350 43.510 42.059 0.168 0.000 1.174 82 L HN -0.113 nan 8.230 nan 0.000 0.434 83 K N 3.868 124.321 120.400 0.088 0.000 2.345 83 K HA 0.459 4.779 4.320 -0.000 0.000 0.255 83 K C -1.094 175.547 176.600 0.068 0.000 0.934 83 K CA -0.625 55.697 56.287 0.059 0.000 0.801 83 K CB 1.343 33.866 32.500 0.038 0.000 1.137 83 K HN 0.448 nan 8.250 nan 0.000 0.424 84 K N 4.291 124.728 120.400 0.061 0.000 2.478 84 K HA 0.353 4.673 4.320 -0.000 0.000 0.236 84 K C -0.766 175.875 176.600 0.068 0.000 1.021 84 K CA -0.284 56.040 56.287 0.063 0.000 1.010 84 K CB 0.671 33.198 32.500 0.044 0.000 1.331 84 K HN 0.412 nan 8.250 nan 0.000 0.470 85 I N 5.175 125.806 120.570 0.101 0.000 2.325 85 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 85 I C -1.872 174.320 176.117 0.124 0.000 1.019 85 I CA -2.228 59.142 61.300 0.117 0.000 1.302 85 I CB 0.708 38.798 38.000 0.151 0.000 1.401 85 I HN 0.271 nan 8.210 nan 0.000 0.485 86 P HA 0.043 nan 4.420 nan 0.000 0.275 86 P C 0.925 178.279 177.300 0.089 0.000 1.228 86 P CA -0.387 62.740 63.100 0.045 0.000 0.786 86 P CB 1.721 33.439 31.700 0.029 0.000 0.927 87 L N 2.260 123.507 121.223 0.040 0.000 1.978 87 L HA -0.269 4.071 4.340 -0.000 0.000 0.218 87 L C 2.313 179.259 176.870 0.127 0.000 1.075 87 L CA 2.128 57.038 54.840 0.116 0.000 0.767 87 L CB -0.588 41.485 42.059 0.023 0.000 0.890 87 L HN 0.472 nan 8.230 nan 0.000 0.434 88 E N -0.293 119.951 120.200 0.072 0.000 2.086 88 E HA -0.370 3.980 4.350 -0.000 0.000 0.205 88 E C 2.046 178.690 176.600 0.073 0.000 1.027 88 E CA 2.154 58.591 56.400 0.061 0.000 0.830 88 E CB -0.200 29.523 29.700 0.039 0.000 0.751 88 E HN 0.366 nan 8.360 nan 0.000 0.456 89 K N 0.881 121.329 120.400 0.080 0.000 2.020 89 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 89 K C 2.092 178.756 176.600 0.106 0.000 1.050 89 K CA 1.681 58.017 56.287 0.082 0.000 0.929 89 K CB -0.285 32.267 32.500 0.087 0.000 0.714 89 K HN 0.003 nan 8.250 nan 0.000 0.443 90 M N 0.511 120.202 119.600 0.152 0.000 2.115 90 M HA -0.156 4.324 4.480 -0.000 0.000 0.258 90 M C 1.840 178.218 176.300 0.130 0.000 1.071 90 M CA 1.760 57.160 55.300 0.166 0.000 1.100 90 M CB -0.481 32.249 32.600 0.217 0.000 1.292 90 M HN 0.296 nan 8.290 nan 0.000 0.415 91 L N -0.619 120.675 121.223 0.119 0.000 1.997 91 L HA -0.309 4.031 4.340 -0.000 0.000 0.216 91 L C 2.533 179.438 176.870 0.058 0.000 1.074 91 L CA 1.633 56.525 54.840 0.086 0.000 0.763 91 L CB -1.201 40.905 42.059 0.077 0.000 0.890 91 L HN 0.526 nan 8.230 nan 0.000 0.434 92 A N -1.102 121.747 122.820 0.048 0.000 1.851 92 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 92 A C 2.428 180.001 177.584 -0.018 0.000 1.195 92 A CA 2.687 54.736 52.037 0.019 0.000 0.622 92 A CB -1.039 17.973 19.000 0.021 0.000 0.831 92 A HN 0.423 nan 8.150 nan 0.000 0.444 93 T N -2.244 112.295 114.554 -0.025 0.000 2.978 93 T HA -0.010 4.340 4.350 -0.000 0.000 0.262 93 T C 0.085 174.555 174.700 -0.385 0.000 1.063 93 T CA 1.229 63.232 62.100 -0.162 0.000 1.140 93 T CB -0.156 68.663 68.868 -0.082 0.000 0.886 93 T HN 0.597 nan 8.240 nan 0.000 0.470 94 H N 0.901 119.981 119.070 0.016 0.000 2.651 94 H HA 0.409 4.965 4.556 -0.000 0.000 0.252 94 H C -2.807 172.526 175.328 0.009 0.000 1.365 94 H CA -1.589 54.463 56.048 0.006 0.000 1.539 94 H CB 1.295 31.051 29.762 -0.009 0.000 1.621 94 H HN 0.244 nan 8.280 nan 0.000 0.526 95 P HA -0.075 nan 4.420 nan 0.000 0.271 95 P C 0.365 177.708 177.300 0.072 0.000 1.233 95 P CA 0.332 63.476 63.100 0.074 0.000 0.795 95 P CB 0.678 32.413 31.700 0.058 0.000 0.936 96 E N 0.970 121.202 120.200 0.054 0.000 4.788 96 E HA -0.433 3.917 4.350 -0.000 0.000 0.194 96 E C 0.599 177.209 176.600 0.018 0.000 1.477 96 E CA 1.095 57.514 56.400 0.031 0.000 2.443 96 E CB -1.136 28.569 29.700 0.009 0.000 2.075 96 E HN 0.610 nan 8.360 nan 0.000 0.466 97 R N -1.748 118.752 120.500 -0.000 0.000 4.070 97 R HA -0.317 4.023 4.340 -0.000 0.000 0.439 97 R C 1.655 177.895 176.300 -0.100 0.000 0.831 97 R CA 2.405 58.479 56.100 -0.044 0.000 1.684 97 R CB -1.858 28.396 30.300 -0.076 0.000 2.331 97 R HN 0.721 nan 8.270 nan 0.000 0.477 98 V N 0.521 120.396 119.914 -0.065 0.000 2.492 98 V HA 0.014 4.134 4.120 -0.000 0.000 0.241 98 V C 1.846 177.941 176.094 0.002 0.000 1.041 98 V CA 1.638 63.893 62.300 -0.075 0.000 1.057 98 V CB 0.081 31.942 31.823 0.063 0.000 0.711 98 V HN 0.428 nan 8.190 nan 0.000 0.468 99 L N 0.036 121.276 121.223 0.027 0.000 2.307 99 L HA 0.062 4.402 4.340 -0.000 0.000 0.211 99 L C 2.220 179.122 176.870 0.054 0.000 1.099 99 L CA 2.181 57.043 54.840 0.037 0.000 0.816 99 L CB -0.558 41.523 42.059 0.037 0.000 0.952 99 L HN 0.553 nan 8.230 nan 0.000 0.455 100 E N -0.682 119.560 120.200 0.070 0.000 2.072 100 E HA -0.293 4.057 4.350 -0.000 0.000 0.190 100 E C 2.122 178.821 176.600 0.165 0.000 0.982 100 E CA 1.139 57.638 56.400 0.164 0.000 0.803 100 E CB -0.207 29.582 29.700 0.149 0.000 0.755 100 E HN 0.660 nan 8.360 nan 0.000 0.453 101 H N -0.826 118.201 119.070 -0.072 0.000 2.423 101 H HA -0.016 4.540 4.556 -0.000 0.000 0.297 101 H C 1.849 177.130 175.328 -0.077 0.000 1.075 101 H CA 0.875 56.835 56.048 -0.147 0.000 1.342 101 H CB 0.172 29.774 29.762 -0.267 0.000 1.395 101 H HN 0.253 nan 8.280 nan 0.000 0.530 102 A N 0.581 123.361 122.820 -0.067 0.000 1.902 102 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 102 A C 2.639 180.202 177.584 -0.035 0.000 1.181 102 A CA 1.411 53.386 52.037 -0.102 0.000 0.623 102 A CB -0.842 18.134 19.000 -0.040 0.000 0.818 102 A HN 0.320 nan 8.150 nan 0.000 0.443 103 V N 0.045 119.977 119.914 0.030 0.000 2.261 103 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 103 V C 2.517 178.629 176.094 0.030 0.000 1.047 103 V CA 2.402 64.738 62.300 0.061 0.000 1.015 103 V CB -0.640 31.273 31.823 0.150 0.000 0.642 103 V HN 0.653 nan 8.190 nan 0.000 0.446 104 K N 0.018 120.389 120.400 -0.048 0.000 2.059 104 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 104 K C 2.103 178.640 176.600 -0.106 0.000 1.050 104 K CA 1.861 57.996 56.287 -0.253 0.000 0.927 104 K CB -0.739 31.425 32.500 -0.560 0.000 0.714 104 K HN 0.543 nan 8.250 nan 0.000 0.447 105 G N 0.381 109.155 108.800 -0.044 0.000 2.462 105 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 105 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 105 G C 1.264 176.146 174.900 -0.030 0.000 1.121 105 G CA 1.001 46.085 45.100 -0.027 0.000 0.758 105 G HN 0.294 nan 8.290 nan 0.000 0.559 106 M N -0.093 119.490 119.600 -0.028 0.000 2.441 106 M HA 0.354 4.834 4.480 -0.000 0.000 0.244 106 M C 0.281 176.570 176.300 -0.017 0.000 1.122 106 M CA 0.000 55.286 55.300 -0.024 0.000 1.041 106 M CB 0.410 32.993 32.600 -0.027 0.000 1.438 106 M HN -0.046 nan 8.290 nan 0.000 0.484 107 L N 2.393 123.611 121.223 -0.009 0.000 2.350 107 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 107 L C -1.776 175.098 176.870 0.006 0.000 1.099 107 L CA -2.012 52.833 54.840 0.008 0.000 0.808 107 L CB 0.326 42.407 42.059 0.037 0.000 1.149 107 L HN -0.065 nan 8.230 nan 0.000 0.442 108 P HA 0.087 nan 4.420 nan 0.000 0.270 108 P C -1.191 176.122 177.300 0.021 0.000 1.223 108 P CA -0.385 62.731 63.100 0.027 0.000 0.785 108 P CB 0.703 32.438 31.700 0.057 0.000 0.923 109 K N 0.543 120.950 120.400 0.013 0.000 2.087 109 K HA 0.696 5.016 4.320 -0.000 0.000 0.255 109 K C 0.804 177.413 176.600 0.014 0.000 0.988 109 K CA -0.172 56.118 56.287 0.005 0.000 0.915 109 K CB 0.703 33.201 32.500 -0.003 0.000 1.043 109 K HN 0.970 nan 8.250 nan 0.000 0.457 110 G N 0.687 109.493 108.800 0.010 0.000 2.371 110 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.663 110 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.663 110 G C -2.532 172.377 174.900 0.016 0.000 1.311 110 G CA -0.896 44.212 45.100 0.013 0.000 0.985 110 G HN 0.285 nan 8.290 nan 0.000 0.566 111 P HA -0.041 nan 4.420 nan 0.000 0.210 111 P C 2.325 179.638 177.300 0.022 0.000 1.189 111 P CA 1.688 64.798 63.100 0.016 0.000 0.920 111 P CB 0.012 31.718 31.700 0.011 0.000 0.782 112 L N -0.972 120.263 121.223 0.020 0.000 2.189 112 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 112 L C 2.118 179.014 176.870 0.042 0.000 1.097 112 L CA 2.058 56.912 54.840 0.024 0.000 0.764 112 L CB -1.219 40.851 42.059 0.019 0.000 0.900 112 L HN 0.010 nan 8.230 nan 0.000 0.436 113 G N -0.005 108.821 108.800 0.043 0.000 2.480 113 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 113 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 113 G C 1.104 176.040 174.900 0.060 0.000 1.200 113 G CA 0.629 45.759 45.100 0.049 0.000 0.782 113 G HN 0.375 nan 8.290 nan 0.000 0.554 114 R N -1.381 119.152 120.500 0.055 0.000 3.228 114 R HA 0.496 4.836 4.340 -0.000 0.000 0.219 114 R C 1.625 177.978 176.300 0.088 0.000 1.071 114 R CA 0.254 56.412 56.100 0.097 0.000 1.103 114 R CB -0.113 30.230 30.300 0.071 0.000 0.854 114 R HN 0.367 nan 8.270 nan 0.000 0.479 115 R N -1.044 119.505 120.500 0.081 0.000 1.252 115 R HA -0.321 4.019 4.340 -0.000 0.000 0.031 115 R C 1.674 177.949 176.300 -0.040 0.000 0.958 115 R CA 2.147 58.257 56.100 0.015 0.000 1.965 115 R CB -1.719 28.587 30.300 0.010 0.000 0.201 115 R HN 0.536 nan 8.270 nan 0.000 0.724 116 L N -0.005 121.209 121.223 -0.015 0.000 2.079 116 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 116 L C 2.407 179.236 176.870 -0.068 0.000 1.081 116 L CA 1.920 56.721 54.840 -0.066 0.000 0.752 116 L CB -0.487 41.577 42.059 0.008 0.000 0.896 116 L HN 0.385 nan 8.230 nan 0.000 0.433 117 F N 0.975 120.866 119.950 -0.098 0.000 2.216 117 F HA -0.203 4.324 4.527 0.000 0.000 0.300 117 F C 2.379 178.112 175.800 -0.110 0.000 1.085 117 F CA 1.449 59.394 58.000 -0.093 0.000 1.326 117 F CB -0.214 38.751 39.000 -0.059 0.000 1.027 117 F HN -0.126 nan 8.300 nan 0.000 0.497 118 K N 0.217 120.466 120.400 -0.252 0.000 2.097 118 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 118 K C 1.306 177.676 176.600 -0.383 0.000 1.049 118 K CA 1.112 57.210 56.287 -0.315 0.000 0.933 118 K CB -0.163 32.265 32.500 -0.120 0.000 0.717 118 K HN 0.193 nan 8.250 nan 0.000 0.442 119 R N 1.193 121.416 120.500 -0.460 0.000 4.160 119 R HA 0.058 4.398 4.340 -0.000 0.000 0.216 119 R C -0.403 175.574 176.300 -0.539 0.000 2.009 119 R CA 0.172 55.828 56.100 -0.740 0.000 1.664 119 R CB -0.223 29.392 30.300 -1.143 0.000 1.216 119 R HN 0.056 nan 8.270 nan 0.000 0.648 120 L N 0.728 121.689 121.223 -0.436 0.000 2.476 120 L HA 0.423 4.763 4.340 -0.000 0.000 0.269 120 L C -1.591 175.099 176.870 -0.300 0.000 0.965 120 L CA -0.598 54.032 54.840 -0.351 0.000 0.845 120 L CB 1.860 43.687 42.059 -0.386 0.000 1.259 120 L HN -0.003 nan 8.230 nan 0.000 0.403 121 K N 5.132 125.443 120.400 -0.149 0.000 2.413 121 K HA 0.655 4.975 4.320 -0.000 0.000 0.257 121 K C -1.041 175.489 176.600 -0.116 0.000 0.946 121 K CA -0.604 55.620 56.287 -0.105 0.000 0.823 121 K CB 2.811 35.432 32.500 0.203 0.000 1.109 121 K HN 0.411 nan 8.250 nan 0.000 0.427 122 V N 3.730 123.441 119.914 -0.337 0.000 2.540 122 V HA 0.492 4.612 4.120 -0.000 0.000 0.302 122 V C -1.216 174.595 176.094 -0.472 0.000 1.035 122 V CA -0.904 61.267 62.300 -0.215 0.000 0.873 122 V CB 1.151 32.909 31.823 -0.109 0.000 0.992 122 V HN 0.579 nan 8.190 nan 0.000 0.428 123 Y N 1.659 121.995 120.300 0.060 0.000 2.477 123 Y HA 0.752 5.302 4.550 0.000 0.000 0.347 123 Y C 0.415 176.355 175.900 0.067 0.000 0.981 123 Y CA -0.753 57.391 58.100 0.074 0.000 1.033 123 Y CB 2.017 40.539 38.460 0.104 0.000 1.245 123 Y HN 0.748 nan 8.280 nan 0.000 0.455 124 A N 1.965 124.902 122.820 0.195 0.000 2.354 124 A HA 0.656 4.976 4.320 -0.000 0.000 0.269 124 A C 0.776 178.444 177.584 0.140 0.000 1.109 124 A CA 0.362 52.478 52.037 0.132 0.000 0.800 124 A CB -0.458 18.598 19.000 0.094 0.000 1.045 124 A HN 1.487 nan 8.150 nan 0.000 0.489 125 G N 2.048 110.911 108.800 0.105 0.000 2.749 125 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.242 125 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.242 125 G C -2.403 172.561 174.900 0.107 0.000 1.364 125 G CA -0.133 45.021 45.100 0.089 0.000 0.888 125 G HN 0.852 nan 8.290 nan 0.000 0.566 126 P HA 0.473 nan 4.420 nan 0.000 0.293 126 P C -0.242 177.107 177.300 0.081 0.000 1.304 126 P CA 0.501 63.654 63.100 0.088 0.000 0.767 126 P CB 0.296 32.034 31.700 0.063 0.000 1.247 127 D N -1.608 118.842 120.400 0.084 0.000 9.024 127 D HA -0.126 4.514 4.640 -0.000 0.000 0.279 127 D C -0.167 176.082 176.300 -0.084 0.000 2.512 127 D CA 1.290 55.314 54.000 0.040 0.000 2.322 127 D CB -0.671 40.126 40.800 -0.005 0.000 0.967 127 D HN 0.616 nan 8.370 nan 0.000 0.684 128 H N -0.086 118.902 119.070 -0.138 0.000 2.949 128 H HA 0.756 5.312 4.556 -0.000 0.000 0.310 128 H C -2.980 172.177 175.328 -0.284 0.000 1.405 128 H CA -2.195 53.551 56.048 -0.503 0.000 1.253 128 H CB 0.752 30.227 29.762 -0.478 0.000 1.932 128 H HN 0.012 nan 8.280 nan 0.000 0.602 129 P HA 0.189 nan 4.420 nan 0.000 0.277 129 P C -0.887 176.410 177.300 -0.004 0.000 1.354 129 P CA -0.094 62.899 63.100 -0.178 0.000 0.891 129 P CB -0.546 31.139 31.700 -0.025 0.000 1.058 130 H N 2.971 121.874 119.070 -0.278 0.000 3.157 130 H HA 0.061 4.617 4.556 -0.000 0.000 0.260 130 H C 1.127 176.381 175.328 -0.124 0.000 1.232 130 H CA -0.406 55.535 56.048 -0.178 0.000 1.488 130 H CB 0.628 30.256 29.762 -0.224 0.000 1.548 130 H HN 0.432 nan 8.280 nan 0.000 0.487 131 Q N 2.446 122.224 119.800 -0.036 0.000 2.279 131 Q HA 0.248 4.588 4.340 -0.000 0.000 0.261 131 Q C 0.039 175.911 176.000 -0.215 0.000 0.796 131 Q CA 0.498 56.221 55.803 -0.133 0.000 0.971 131 Q CB 0.598 29.231 28.738 -0.175 0.000 1.179 131 Q HN 0.539 nan 8.270 nan 0.000 0.505 132 A N 1.567 124.203 122.820 -0.306 0.000 3.837 132 A HA 0.580 4.900 4.320 -0.000 0.000 0.159 132 A C 0.366 177.831 177.584 -0.198 0.000 1.157 132 A CA -0.078 51.724 52.037 -0.392 0.000 0.890 132 A CB 0.364 18.818 19.000 -0.910 0.000 1.553 132 A HN 0.318 nan 8.150 nan 0.000 0.642 133 Q N -0.768 118.934 119.800 -0.164 0.000 2.722 133 Q HA 0.559 4.899 4.340 -0.000 0.000 0.187 133 Q C -0.476 175.557 176.000 0.056 0.000 1.110 133 Q CA 0.000 55.790 55.803 -0.022 0.000 0.798 133 Q CB 0.150 28.902 28.738 0.023 0.000 3.872 133 Q HN 0.860 nan 8.270 nan 0.000 0.411 134 R N -2.974 117.584 120.500 0.097 0.000 2.606 134 R HA 0.171 4.511 4.340 -0.000 0.000 0.066 134 R C -2.870 173.480 176.300 0.083 0.000 0.545 134 R CA -0.739 55.428 56.100 0.112 0.000 0.768 134 R CB -1.322 29.032 30.300 0.091 0.000 0.866 134 R HN 0.285 nan 8.270 nan 0.000 0.615 135 P HA -0.103 nan 4.420 nan 0.000 0.248 135 P C -0.218 177.117 177.300 0.058 0.000 1.254 135 P CA 0.854 63.993 63.100 0.066 0.000 1.252 135 P CB 0.046 31.791 31.700 0.076 0.000 1.465 136 E N 1.783 122.010 120.200 0.044 0.000 2.392 136 E HA 0.411 4.761 4.350 -0.000 0.000 0.256 136 E C 0.195 176.810 176.600 0.025 0.000 1.145 136 E CA -0.644 55.776 56.400 0.033 0.000 0.929 136 E CB 0.823 30.541 29.700 0.030 0.000 0.998 136 E HN 0.013 nan 8.360 nan 0.000 0.442 137 K N 0.102 120.512 120.400 0.016 0.000 2.056 137 K HA 0.430 4.750 4.320 -0.000 0.000 0.252 137 K C -1.539 175.064 176.600 0.005 0.000 0.900 137 K CA -0.848 55.445 56.287 0.010 0.000 0.763 137 K CB 0.517 33.020 32.500 0.004 0.000 1.558 137 K HN 0.450 nan 8.250 nan 0.000 0.448 138 L N 0.000 121.223 121.223 0.000 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 138 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502