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 1vs6_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 K N -0.324 120.100 120.400 0.040 0.000 1.850 2 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 2 K C -0.610 176.021 176.600 0.052 0.000 0.971 2 K CA -0.793 55.517 56.287 0.039 0.000 0.853 2 K CB 0.763 33.283 32.500 0.034 0.000 1.870 2 K HN 0.118 nan 8.250 nan 0.000 0.704 3 K N 2.576 123.008 120.400 0.054 0.000 2.294 3 K HA 0.071 4.391 4.320 -0.000 0.000 0.288 3 K C -0.625 176.030 176.600 0.092 0.000 1.072 3 K CA -0.010 56.314 56.287 0.062 0.000 0.960 3 K CB 0.378 32.912 32.500 0.056 0.000 1.043 3 K HN 0.370 nan 8.250 nan 0.000 0.455 4 V N 5.153 125.126 119.914 0.098 0.000 2.485 4 V HA -0.004 4.116 4.120 -0.000 0.000 0.287 4 V C -0.092 176.070 176.094 0.115 0.000 1.022 4 V CA 0.420 62.809 62.300 0.149 0.000 1.067 4 V CB 0.904 32.781 31.823 0.090 0.000 0.967 4 V HN 0.929 nan 8.190 nan 0.000 0.479 5 Q N 5.450 125.366 119.800 0.193 0.000 2.418 5 Q HA 0.732 5.072 4.340 -0.000 0.000 0.276 5 Q C -0.173 175.868 176.000 0.068 0.000 1.081 5 Q CA -0.571 55.307 55.803 0.126 0.000 0.864 5 Q CB 2.019 30.846 28.738 0.148 0.000 1.384 5 Q HN 0.942 nan 8.270 nan 0.000 0.467 6 A N 2.271 125.095 122.820 0.006 0.000 2.537 6 A HA 0.323 4.643 4.320 -0.000 0.000 0.260 6 A C -1.194 176.387 177.584 -0.004 0.000 1.082 6 A CA 0.470 52.467 52.037 -0.067 0.000 0.765 6 A CB -0.910 18.066 19.000 -0.040 0.000 1.019 6 A HN 0.585 nan 8.150 nan 0.000 0.507 7 Y N -0.274 119.973 120.300 -0.088 0.000 2.641 7 Y HA 0.550 5.100 4.550 -0.000 0.000 0.333 7 Y C -0.835 174.995 175.900 -0.116 0.000 1.174 7 Y CA -1.482 56.547 58.100 -0.117 0.000 1.057 7 Y CB 0.502 38.902 38.460 -0.101 0.000 1.322 7 Y HN 0.980 nan 8.280 nan 0.000 0.457 8 V N 0.631 120.624 119.914 0.131 0.000 2.667 8 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 8 V C -0.886 175.270 176.094 0.103 0.000 1.048 8 V CA -1.084 61.230 62.300 0.024 0.000 0.928 8 V CB 1.546 33.296 31.823 -0.122 0.000 1.004 8 V HN 1.043 nan 8.190 nan 0.000 0.444 9 K N 4.331 124.774 120.400 0.071 0.000 2.324 9 K HA 0.909 5.229 4.320 -0.000 0.000 0.253 9 K C -1.449 175.138 176.600 -0.022 0.000 0.932 9 K CA -0.858 55.461 56.287 0.054 0.000 0.799 9 K CB 2.068 34.646 32.500 0.129 0.000 1.154 9 K HN 0.889 nan 8.250 nan 0.000 0.425 10 L N -1.544 119.652 121.223 -0.045 0.000 2.653 10 L HA 0.334 4.674 4.340 -0.000 0.000 0.257 10 L C -1.472 175.367 176.870 -0.052 0.000 0.969 10 L CA -0.931 53.872 54.840 -0.061 0.000 0.869 10 L CB 1.709 43.703 42.059 -0.108 0.000 1.439 10 L HN 0.794 nan 8.230 nan 0.000 0.414 11 Q N 1.540 121.319 119.800 -0.036 0.000 2.400 11 Q HA 0.740 5.080 4.340 -0.000 0.000 0.255 11 Q C -0.794 175.185 176.000 -0.035 0.000 1.008 11 Q CA -0.828 54.967 55.803 -0.014 0.000 0.841 11 Q CB 1.912 30.658 28.738 0.013 0.000 1.220 11 Q HN 0.770 nan 8.270 nan 0.000 0.474 12 V N -0.044 119.825 119.914 -0.076 0.000 2.667 12 V HA 0.903 5.023 4.120 -0.000 0.000 0.308 12 V C 0.470 176.604 176.094 0.066 0.000 1.048 12 V CA -0.776 61.473 62.300 -0.084 0.000 0.928 12 V CB 1.095 32.742 31.823 -0.293 0.000 1.004 12 V HN 0.923 nan 8.190 nan 0.000 0.444 13 A N 2.644 125.515 122.820 0.084 0.000 2.521 13 A HA 0.555 4.875 4.320 -0.000 0.000 0.237 13 A C 1.642 179.374 177.584 0.246 0.000 1.087 13 A CA 0.611 52.724 52.037 0.127 0.000 0.777 13 A CB -0.345 18.702 19.000 0.079 0.000 1.035 13 A HN 2.021 nan 8.150 nan 0.000 0.510 14 A N 1.384 124.299 122.820 0.158 0.000 1.827 14 A HA 0.243 4.563 4.320 -0.000 0.000 0.215 14 A C 1.621 179.238 177.584 0.055 0.000 1.212 14 A CA 1.742 53.839 52.037 0.099 0.000 0.624 14 A CB -1.200 17.817 19.000 0.027 0.000 0.853 14 A HN 1.897 nan 8.150 nan 0.000 0.450 15 G N -0.718 108.098 108.800 0.027 0.000 3.444 15 G HA2 0.524 4.484 3.960 -0.000 0.000 0.315 15 G HA3 0.524 4.484 3.960 -0.000 0.000 0.315 15 G C -0.528 174.394 174.900 0.037 0.000 1.079 15 G CA 0.067 45.170 45.100 0.005 0.000 1.500 15 G HN 0.547 nan 8.290 nan 0.000 0.518 16 M N 1.316 120.965 119.600 0.082 0.000 2.525 16 M HA 0.524 5.004 4.480 -0.000 0.000 0.286 16 M C -1.810 174.532 176.300 0.070 0.000 1.019 16 M CA -0.232 55.104 55.300 0.060 0.000 0.865 16 M CB 1.246 33.871 32.600 0.042 0.000 1.851 16 M HN 0.859 nan 8.290 nan 0.000 0.544 17 A N 2.939 125.779 122.820 0.034 0.000 2.483 17 A HA 0.751 5.071 4.320 -0.000 0.000 0.294 17 A C -0.099 177.489 177.584 0.007 0.000 1.077 17 A CA 0.354 52.396 52.037 0.008 0.000 0.633 17 A CB 1.196 20.181 19.000 -0.024 0.000 1.318 17 A HN 1.596 nan 8.150 nan 0.000 0.455 18 N N -2.032 116.673 118.700 0.008 0.000 2.940 18 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 18 N C -2.219 173.295 175.510 0.006 0.000 1.042 18 N CA 1.394 54.453 53.050 0.015 0.000 1.014 18 N CB -1.518 36.981 38.487 0.019 0.000 0.981 18 N HN 0.713 nan 8.380 nan 0.000 0.565 19 P HA 0.105 nan 4.420 nan 0.000 0.268 19 P C 0.688 177.983 177.300 -0.009 0.000 1.205 19 P CA 0.298 63.396 63.100 -0.003 0.000 0.771 19 P CB 1.520 33.218 31.700 -0.003 0.000 0.858 20 S N 3.830 119.525 115.700 -0.008 0.000 2.354 20 S HA -0.090 4.380 4.470 -0.000 0.000 0.219 20 S C -0.746 173.842 174.600 -0.020 0.000 1.035 20 S CA 1.849 60.041 58.200 -0.014 0.000 1.037 20 S CB -1.666 61.527 63.200 -0.011 0.000 0.956 20 S HN 0.371 nan 8.310 nan 0.000 0.428 21 P HA -0.045 nan 4.420 nan 0.000 0.213 21 P C -1.420 175.865 177.300 -0.025 0.000 1.170 21 P CA 1.945 65.033 63.100 -0.020 0.000 0.902 21 P CB -0.979 30.712 31.700 -0.014 0.000 0.789 22 P HA -0.126 nan 4.420 nan 0.000 0.211 22 P C 1.356 178.630 177.300 -0.043 0.000 1.179 22 P CA 1.479 64.561 63.100 -0.029 0.000 0.910 22 P CB -0.494 31.192 31.700 -0.023 0.000 0.785 23 V N -5.424 114.465 119.914 -0.042 0.000 6.445 23 V HA 0.674 4.794 4.120 -0.000 0.000 0.170 23 V C 1.671 177.731 176.094 -0.056 0.000 1.412 23 V CA 0.248 62.513 62.300 -0.059 0.000 1.085 23 V CB -0.958 30.838 31.823 -0.043 0.000 2.108 23 V HN 0.380 nan 8.190 nan 0.000 0.317 24 G N 0.771 109.542 108.800 -0.047 0.000 2.704 24 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.344 24 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.344 24 G C -0.610 174.254 174.900 -0.059 0.000 1.200 24 G CA 1.271 46.346 45.100 -0.042 0.000 0.962 24 G HN 0.665 nan 8.290 nan 0.000 0.552 25 P HA -0.063 nan 4.420 nan 0.000 0.217 25 P C 2.195 179.455 177.300 -0.066 0.000 1.148 25 P CA 3.103 66.174 63.100 -0.049 0.000 0.834 25 P CB -0.391 31.286 31.700 -0.037 0.000 0.783 26 A N 0.256 123.030 122.820 -0.076 0.000 1.842 26 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 26 A C 2.097 179.609 177.584 -0.120 0.000 1.206 26 A CA 2.407 54.389 52.037 -0.093 0.000 0.630 26 A CB -1.770 17.169 19.000 -0.101 0.000 0.839 26 A HN 0.314 nan 8.150 nan 0.000 0.447 27 L N -2.793 118.332 121.223 -0.163 0.000 2.446 27 L HA 0.322 4.662 4.340 -0.000 0.000 0.219 27 L C 2.161 178.928 176.870 -0.172 0.000 1.116 27 L CA 1.011 55.722 54.840 -0.213 0.000 0.844 27 L CB -0.957 40.887 42.059 -0.359 0.000 0.970 27 L HN 0.283 nan 8.230 nan 0.000 0.457 28 G N 0.304 109.029 108.800 -0.126 0.000 2.450 28 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 28 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 28 G C 1.508 176.370 174.900 -0.063 0.000 1.130 28 G CA 0.521 45.572 45.100 -0.083 0.000 0.760 28 G HN 0.405 nan 8.290 nan 0.000 0.557 29 Q N 0.117 119.877 119.800 -0.066 0.000 2.124 29 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 29 Q C 2.597 178.566 176.000 -0.051 0.000 0.977 29 Q CA 0.890 56.662 55.803 -0.052 0.000 0.850 29 Q CB -0.421 28.285 28.738 -0.054 0.000 0.901 29 Q HN 0.459 nan 8.270 nan 0.000 0.429 30 Q N -0.627 119.130 119.800 -0.072 0.000 2.226 30 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 30 Q C 0.948 176.926 176.000 -0.037 0.000 0.975 30 Q CA 1.348 57.111 55.803 -0.066 0.000 0.866 30 Q CB 0.086 28.762 28.738 -0.102 0.000 0.915 30 Q HN 0.639 nan 8.270 nan 0.000 0.440 31 G N -0.301 108.479 108.800 -0.032 0.000 2.143 31 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.175 31 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.175 31 G C 0.076 174.995 174.900 0.033 0.000 1.004 31 G CA 0.090 45.195 45.100 0.007 0.000 0.671 31 G HN 0.156 nan 8.290 nan 0.000 0.512 32 V N 1.056 120.950 119.914 -0.032 0.000 2.924 32 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 32 V C 0.719 176.847 176.094 0.057 0.000 1.073 32 V CA -0.398 61.866 62.300 -0.059 0.000 1.098 32 V CB 1.195 32.781 31.823 -0.395 0.000 1.000 32 V HN 0.378 nan 8.190 nan 0.000 0.484 33 N N 3.821 122.698 118.700 0.295 0.000 2.767 33 N HA 0.199 4.939 4.740 -0.000 0.000 0.238 33 N C 0.907 176.575 175.510 0.264 0.000 1.083 33 N CA -0.424 52.809 53.050 0.305 0.000 0.964 33 N CB 1.115 39.833 38.487 0.385 0.000 1.252 33 N HN 0.500 nan 8.380 nan 0.000 0.512 34 I N 1.333 121.969 120.570 0.110 0.000 2.113 34 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 34 I C 2.509 178.723 176.117 0.162 0.000 1.064 34 I CA 1.471 62.830 61.300 0.099 0.000 1.320 34 I CB -0.655 37.371 38.000 0.043 0.000 1.028 34 I HN 0.534 nan 8.210 nan 0.000 0.406 35 M N 0.813 120.493 119.600 0.133 0.000 2.073 35 M HA -0.273 4.207 4.480 -0.000 0.000 0.258 35 M C 2.250 178.642 176.300 0.153 0.000 1.070 35 M CA 2.069 57.439 55.300 0.116 0.000 1.103 35 M CB -0.870 31.784 32.600 0.090 0.000 1.321 35 M HN 0.367 nan 8.290 nan 0.000 0.405 36 E N -0.964 119.367 120.200 0.220 0.000 2.051 36 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 36 E C 2.005 178.806 176.600 0.335 0.000 0.991 36 E CA 1.611 58.158 56.400 0.244 0.000 0.799 36 E CB -0.433 29.407 29.700 0.234 0.000 0.748 36 E HN 0.487 nan 8.360 nan 0.000 0.449 37 F N 1.883 122.037 119.950 0.339 0.000 2.102 37 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 37 F C 2.653 178.487 175.800 0.058 0.000 1.105 37 F CA 1.629 59.744 58.000 0.192 0.000 1.239 37 F CB -0.896 38.046 39.000 -0.095 0.000 0.991 37 F HN 0.397 nan 8.300 nan 0.000 0.474 38 C N 0.592 119.870 119.300 -0.037 0.000 2.398 38 C HA -0.219 4.241 4.460 -0.000 0.000 0.276 38 C C 2.693 177.631 174.990 -0.087 0.000 1.222 38 C CA 1.572 60.521 59.018 -0.116 0.000 1.746 38 C CB -1.731 26.012 27.740 0.004 0.000 2.039 38 C HN 0.612 nan 8.230 nan 0.000 0.470 39 K N 1.482 121.875 120.400 -0.013 0.000 2.103 39 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 39 K C 2.359 178.963 176.600 0.007 0.000 1.052 39 K CA 1.248 57.538 56.287 0.005 0.000 0.945 39 K CB -0.388 32.133 32.500 0.035 0.000 0.722 39 K HN 0.551 nan 8.250 nan 0.000 0.443 40 A N 0.823 123.667 122.820 0.041 0.000 1.873 40 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 40 A C 1.972 179.635 177.584 0.131 0.000 1.186 40 A CA 1.220 53.347 52.037 0.150 0.000 0.616 40 A CB -0.788 18.418 19.000 0.343 0.000 0.823 40 A HN 0.486 nan 8.150 nan 0.000 0.442 41 F N 1.727 121.443 119.950 -0.390 0.000 2.031 41 F HA -0.198 4.329 4.527 -0.000 0.000 0.295 41 F C 2.035 177.735 175.800 -0.167 0.000 1.133 41 F CA 2.134 59.861 58.000 -0.456 0.000 1.188 41 F CB -0.437 37.851 39.000 -1.187 0.000 0.974 41 F HN 0.217 nan 8.300 nan 0.000 0.473 42 N N 0.993 119.561 118.700 -0.219 0.000 2.258 42 N HA -0.207 4.533 4.740 -0.000 0.000 0.187 42 N C 1.925 177.320 175.510 -0.192 0.000 1.012 42 N CA 1.211 54.130 53.050 -0.219 0.000 0.870 42 N CB -0.752 37.699 38.487 -0.060 0.000 0.977 42 N HN 0.474 nan 8.380 nan 0.000 0.434 43 A N 1.445 124.191 122.820 -0.122 0.000 1.841 43 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 43 A C 2.211 179.737 177.584 -0.096 0.000 1.199 43 A CA 1.760 53.755 52.037 -0.070 0.000 0.621 43 A CB -0.543 18.451 19.000 -0.010 0.000 0.835 43 A HN 0.283 nan 8.150 nan 0.000 0.445 44 K N -1.231 119.105 120.400 -0.106 0.000 2.296 44 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 44 K C 1.763 178.256 176.600 -0.179 0.000 1.048 44 K CA 1.313 57.536 56.287 -0.108 0.000 0.966 44 K CB -0.147 32.316 32.500 -0.061 0.000 0.754 44 K HN 0.482 nan 8.250 nan 0.000 0.466 45 T N 1.577 115.926 114.554 -0.340 0.000 2.867 45 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 45 T C 1.003 175.580 174.700 -0.205 0.000 1.057 45 T CA 1.298 63.167 62.100 -0.386 0.000 1.136 45 T CB -0.189 68.222 68.868 -0.762 0.000 0.874 45 T HN 0.291 nan 8.240 nan 0.000 0.466 46 D N 0.925 121.228 120.400 -0.163 0.000 2.117 46 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 46 D C 2.374 178.631 176.300 -0.071 0.000 0.987 46 D CA 1.080 55.023 54.000 -0.095 0.000 0.829 46 D CB -0.352 40.403 40.800 -0.074 0.000 0.961 46 D HN 0.329 nan 8.370 nan 0.000 0.460 47 S N 0.149 115.805 115.700 -0.072 0.000 2.345 47 S HA -0.094 4.376 4.470 -0.000 0.000 0.220 47 S C 2.239 176.810 174.600 -0.047 0.000 1.031 47 S CA 0.570 58.739 58.200 -0.051 0.000 0.996 47 S CB -0.304 62.868 63.200 -0.048 0.000 0.882 47 S HN 0.144 nan 8.310 nan 0.000 0.445 48 I N 1.538 122.073 120.570 -0.059 0.000 2.087 48 I HA -0.156 4.014 4.170 -0.000 0.000 0.240 48 I C 0.608 176.705 176.117 -0.033 0.000 1.054 48 I CA 1.559 62.832 61.300 -0.044 0.000 1.311 48 I CB -0.284 37.685 38.000 -0.052 0.000 1.024 48 I HN 0.590 nan 8.210 nan 0.000 0.402 49 E N 0.117 120.292 120.200 -0.043 0.000 3.097 49 E HA 0.272 4.622 4.350 -0.000 0.000 0.325 49 E C -1.430 175.153 176.600 -0.028 0.000 1.093 49 E CA -0.751 55.633 56.400 -0.026 0.000 0.893 49 E CB 0.799 30.494 29.700 -0.009 0.000 1.209 49 E HN 0.057 nan 8.360 nan 0.000 0.462 50 K N 0.483 120.870 120.400 -0.021 0.000 2.118 50 K HA 0.659 4.979 4.320 -0.000 0.000 0.254 50 K C 0.765 177.365 176.600 0.001 0.000 0.961 50 K CA -0.104 56.174 56.287 -0.015 0.000 0.876 50 K CB 1.640 34.129 32.500 -0.019 0.000 1.077 50 K HN 0.887 nan 8.250 nan 0.000 0.440 51 G N 0.740 109.546 108.800 0.011 0.000 2.217 51 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 51 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 51 G C -0.450 174.464 174.900 0.024 0.000 0.990 51 G CA -0.200 44.909 45.100 0.016 0.000 0.627 51 G HN 0.318 nan 8.290 nan 0.000 0.522 52 L N 1.666 122.907 121.223 0.029 0.000 2.305 52 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 52 L C -2.281 174.626 176.870 0.061 0.000 1.013 52 L CA -2.020 52.843 54.840 0.038 0.000 0.819 52 L CB 1.801 43.879 42.059 0.031 0.000 1.227 52 L HN -0.186 nan 8.230 nan 0.000 0.417 53 P HA 0.183 nan 4.420 nan 0.000 0.265 53 P C -0.723 176.638 177.300 0.101 0.000 1.222 53 P CA 0.397 63.547 63.100 0.083 0.000 0.767 53 P CB 0.253 31.986 31.700 0.055 0.000 0.801 54 I N 6.655 127.324 120.570 0.165 0.000 2.362 54 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 54 I C -2.068 174.164 176.117 0.193 0.000 0.994 54 I CA -2.856 58.555 61.300 0.185 0.000 1.158 54 I CB 2.254 40.393 38.000 0.232 0.000 1.315 54 I HN 0.122 nan 8.210 nan 0.000 0.451 55 P HA 0.112 nan 4.420 nan 0.000 0.276 55 P C -0.795 176.585 177.300 0.133 0.000 1.235 55 P CA -0.031 63.123 63.100 0.090 0.000 0.772 55 P CB 2.211 33.949 31.700 0.063 0.000 0.871 56 V N 4.598 124.577 119.914 0.108 0.000 2.823 56 V HA 0.354 4.474 4.120 -0.000 0.000 0.312 56 V C -0.736 175.406 176.094 0.081 0.000 1.072 56 V CA -0.949 61.460 62.300 0.182 0.000 0.937 56 V CB 2.597 34.618 31.823 0.330 0.000 1.013 56 V HN 0.210 nan 8.190 nan 0.000 0.430 57 V N 7.614 127.579 119.914 0.084 0.000 2.277 57 V HA 0.421 4.541 4.120 -0.000 0.000 0.269 57 V C -0.102 175.973 176.094 -0.031 0.000 1.036 57 V CA -0.423 61.853 62.300 -0.039 0.000 0.821 57 V CB 0.839 32.544 31.823 -0.198 0.000 1.052 57 V HN 0.676 nan 8.190 nan 0.000 0.462 58 I N 4.228 124.745 120.570 -0.088 0.000 2.471 58 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 58 I C 0.850 176.928 176.117 -0.064 0.000 1.079 58 I CA 0.911 62.124 61.300 -0.145 0.000 1.398 58 I CB 1.206 38.879 38.000 -0.545 0.000 1.403 58 I HN 0.493 nan 8.210 nan 0.000 0.530 59 T N 6.100 120.635 114.554 -0.031 0.000 2.842 59 T HA 0.457 4.807 4.350 -0.000 0.000 0.308 59 T C -0.139 174.387 174.700 -0.289 0.000 1.041 59 T CA -0.485 61.552 62.100 -0.106 0.000 0.964 59 T CB 0.649 69.419 68.868 -0.163 0.000 0.972 59 T HN 0.171 nan 8.240 nan 0.000 0.460 60 V N 4.322 124.107 119.914 -0.215 0.000 2.567 60 V HA 0.463 4.583 4.120 -0.000 0.000 0.289 60 V C -0.519 175.394 176.094 -0.302 0.000 1.049 60 V CA -0.706 61.480 62.300 -0.190 0.000 0.969 60 V CB 0.516 32.312 31.823 -0.044 0.000 0.995 60 V HN 0.712 nan 8.190 nan 0.000 0.471 61 Y N 1.380 121.757 120.300 0.127 0.000 2.654 61 Y HA 0.589 5.139 4.550 -0.000 0.000 0.328 61 Y C 1.452 177.391 175.900 0.066 0.000 1.174 61 Y CA -0.287 57.864 58.100 0.084 0.000 1.293 61 Y CB 0.756 39.259 38.460 0.071 0.000 1.464 61 Y HN 0.553 nan 8.280 nan 0.000 0.559 62 A N -0.270 122.692 122.820 0.237 0.000 2.019 62 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 62 A C 1.179 178.837 177.584 0.123 0.000 1.164 62 A CA 1.740 53.857 52.037 0.133 0.000 0.644 62 A CB -0.722 18.337 19.000 0.098 0.000 0.805 62 A HN 0.806 nan 8.150 nan 0.000 0.449 63 D N 0.013 120.505 120.400 0.152 0.000 2.332 63 D HA 0.017 4.657 4.640 -0.000 0.000 0.244 63 D C 0.728 177.112 176.300 0.141 0.000 1.136 63 D CA 0.782 54.851 54.000 0.115 0.000 0.884 63 D CB -0.201 40.652 40.800 0.088 0.000 0.906 63 D HN 0.586 nan 8.370 nan 0.000 0.520 64 R N -0.665 119.930 120.500 0.159 0.000 3.973 64 R HA -0.232 4.108 4.340 -0.000 0.000 0.322 64 R C 0.194 176.634 176.300 0.234 0.000 1.238 64 R CA 0.981 57.176 56.100 0.159 0.000 0.937 64 R CB -3.055 27.312 30.300 0.112 0.000 1.340 64 R HN 0.135 nan 8.270 nan 0.000 0.552 65 S N -0.560 115.299 115.700 0.265 0.000 2.661 65 S HA 0.779 5.249 4.470 -0.000 0.000 0.265 65 S C -0.017 174.818 174.600 0.391 0.000 1.225 65 S CA -0.083 58.263 58.200 0.244 0.000 0.986 65 S CB 0.400 63.716 63.200 0.193 0.000 1.008 65 S HN 0.738 nan 8.310 nan 0.000 0.565 66 F N -1.354 118.757 119.950 0.268 0.000 2.773 66 F HA 0.704 5.231 4.527 -0.000 0.000 0.314 66 F C -0.637 175.331 175.800 0.279 0.000 1.160 66 F CA -0.811 57.258 58.000 0.117 0.000 0.920 66 F CB 1.271 40.265 39.000 -0.009 0.000 1.323 66 F HN 0.561 nan 8.300 nan 0.000 0.457 67 T N 0.930 115.770 114.554 0.476 0.000 2.865 67 T HA 0.864 5.214 4.350 -0.000 0.000 0.294 67 T C -2.012 173.012 174.700 0.539 0.000 1.119 67 T CA -0.585 61.779 62.100 0.441 0.000 1.007 67 T CB 1.492 70.520 68.868 0.268 0.000 1.225 67 T HN 1.201 nan 8.240 nan 0.000 0.515 68 F N -0.011 120.079 119.950 0.234 0.000 2.650 68 F HA 0.742 5.269 4.527 0.000 0.000 0.310 68 F C -1.846 174.051 175.800 0.161 0.000 1.112 68 F CA -1.276 56.836 58.000 0.186 0.000 0.986 68 F CB 0.611 39.812 39.000 0.335 0.000 1.285 68 F HN 0.318 nan 8.300 nan 0.000 0.440 69 V N 1.791 121.799 119.914 0.156 0.000 2.417 69 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 69 V C -0.252 175.952 176.094 0.183 0.000 1.024 69 V CA -0.530 61.812 62.300 0.069 0.000 0.861 69 V CB 1.702 33.531 31.823 0.010 0.000 0.985 69 V HN 0.921 nan 8.190 nan 0.000 0.436 70 T N 6.183 120.844 114.554 0.179 0.000 2.727 70 T HA 0.363 4.713 4.350 -0.000 0.000 0.298 70 T C 0.170 174.945 174.700 0.125 0.000 0.942 70 T CA -0.338 61.898 62.100 0.226 0.000 0.997 70 T CB 0.480 69.480 68.868 0.219 0.000 0.917 70 T HN 0.572 nan 8.240 nan 0.000 0.487 71 K N 1.405 121.877 120.400 0.121 0.000 2.632 71 K HA 0.546 4.866 4.320 -0.000 0.000 0.267 71 K C 0.944 177.589 176.600 0.075 0.000 1.028 71 K CA -0.900 55.433 56.287 0.076 0.000 1.045 71 K CB 0.447 32.983 32.500 0.061 0.000 1.400 71 K HN 0.624 nan 8.250 nan 0.000 0.522 72 T N -0.012 114.574 114.554 0.054 0.000 2.899 72 T HA 0.284 4.634 4.350 -0.000 0.000 0.284 72 T C -2.345 172.388 174.700 0.054 0.000 1.004 72 T CA -1.779 60.350 62.100 0.048 0.000 1.043 72 T CB 0.964 69.852 68.868 0.033 0.000 1.013 72 T HN 0.270 nan 8.240 nan 0.000 0.518 73 P HA 0.236 nan 4.420 nan 0.000 0.269 73 P C -2.614 174.709 177.300 0.039 0.000 1.209 73 P CA -1.236 61.895 63.100 0.051 0.000 0.776 73 P CB -0.780 30.947 31.700 0.045 0.000 0.876 74 P HA -0.089 nan 4.420 nan 0.000 0.269 74 P C 0.859 178.174 177.300 0.024 0.000 1.205 74 P CA 0.453 63.571 63.100 0.029 0.000 0.780 74 P CB 0.114 31.831 31.700 0.027 0.000 0.858 75 A N 2.632 125.464 122.820 0.020 0.000 1.930 75 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 75 A C 2.111 179.704 177.584 0.015 0.000 1.175 75 A CA 1.940 53.987 52.037 0.017 0.000 0.627 75 A CB -1.590 17.419 19.000 0.015 0.000 0.815 75 A HN 0.551 nan 8.150 nan 0.000 0.443 76 A N 0.126 122.954 122.820 0.015 0.000 1.877 76 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 76 A C 2.362 179.954 177.584 0.014 0.000 1.186 76 A CA 2.368 54.413 52.037 0.013 0.000 0.620 76 A CB -1.301 17.706 19.000 0.012 0.000 0.822 76 A HN 1.144 nan 8.150 nan 0.000 0.443 77 V N -1.852 118.072 119.914 0.017 0.000 2.358 77 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 77 V C 2.291 178.395 176.094 0.017 0.000 1.047 77 V CA 1.910 64.221 62.300 0.018 0.000 1.035 77 V CB -1.063 30.774 31.823 0.023 0.000 0.658 77 V HN 0.443 nan 8.190 nan 0.000 0.452 78 L N -0.537 120.696 121.223 0.017 0.000 2.131 78 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 78 L C 2.717 179.594 176.870 0.012 0.000 1.092 78 L CA 1.561 56.410 54.840 0.016 0.000 0.759 78 L CB -0.463 41.605 42.059 0.016 0.000 0.903 78 L HN 0.326 nan 8.230 nan 0.000 0.435 79 L N -0.575 120.655 121.223 0.012 0.000 2.156 79 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 79 L C 2.585 179.460 176.870 0.009 0.000 1.095 79 L CA 1.117 55.963 54.840 0.010 0.000 0.770 79 L CB -0.340 41.724 42.059 0.009 0.000 0.914 79 L HN 0.221 nan 8.230 nan 0.000 0.439 80 K N 0.792 121.198 120.400 0.010 0.000 2.026 80 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 80 K C 2.138 178.744 176.600 0.009 0.000 1.048 80 K CA 1.783 58.075 56.287 0.009 0.000 0.929 80 K CB -0.064 32.442 32.500 0.010 0.000 0.713 80 K HN 0.361 nan 8.250 nan 0.000 0.439 81 K N 0.625 121.031 120.400 0.010 0.000 2.057 81 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 81 K C 2.162 178.767 176.600 0.008 0.000 1.050 81 K CA 1.320 57.612 56.287 0.009 0.000 0.935 81 K CB -0.264 32.242 32.500 0.011 0.000 0.715 81 K HN 0.016 nan 8.250 nan 0.000 0.439 82 A N 1.608 124.432 122.820 0.008 0.000 1.902 82 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 82 A C 2.482 180.069 177.584 0.006 0.000 1.181 82 A CA 1.732 53.774 52.037 0.007 0.000 0.623 82 A CB -0.893 18.111 19.000 0.007 0.000 0.818 82 A HN 0.498 nan 8.150 nan 0.000 0.443 83 A N -2.006 120.817 122.820 0.006 0.000 2.067 83 A HA 0.365 4.685 4.320 -0.000 0.000 0.217 83 A C 1.996 179.583 177.584 0.005 0.000 1.156 83 A CA 1.442 53.482 52.037 0.005 0.000 0.683 83 A CB -0.896 18.107 19.000 0.005 0.000 0.808 83 A HN 1.943 nan 8.150 nan 0.000 0.455 84 G N -0.664 108.140 108.800 0.006 0.000 2.136 84 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 84 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 84 G C 0.234 175.137 174.900 0.005 0.000 0.989 84 G CA 0.386 45.489 45.100 0.005 0.000 0.682 84 G HN 1.339 nan 8.290 nan 0.000 0.522 85 I N -3.610 116.964 120.570 0.005 0.000 2.793 85 I HA 0.741 4.911 4.170 -0.000 0.000 0.313 85 I C 1.131 177.252 176.117 0.006 0.000 0.998 85 I CA -1.327 59.976 61.300 0.005 0.000 1.140 85 I CB 1.236 39.239 38.000 0.005 0.000 1.327 85 I HN -0.110 nan 8.210 nan 0.000 0.491 86 K N 1.557 121.960 120.400 0.005 0.000 2.202 86 K HA 0.227 4.547 4.320 -0.000 0.000 0.201 86 K C 0.322 176.925 176.600 0.006 0.000 1.051 86 K CA 0.575 56.866 56.287 0.006 0.000 0.977 86 K CB 0.208 32.711 32.500 0.005 0.000 0.792 86 K HN 0.703 nan 8.250 nan 0.000 0.469 87 S N -0.759 114.944 115.700 0.005 0.000 2.704 87 S HA 0.497 4.967 4.470 -0.000 0.000 0.296 87 S C 0.014 174.616 174.600 0.004 0.000 1.138 87 S CA -0.920 57.283 58.200 0.005 0.000 0.875 87 S CB 1.766 64.968 63.200 0.004 0.000 1.151 87 S HN 0.318 nan 8.310 nan 0.000 0.500 88 G N 0.467 109.270 108.800 0.004 0.000 2.570 88 G HA2 0.305 4.265 3.960 -0.000 0.000 0.276 88 G HA3 0.305 4.265 3.960 -0.000 0.000 0.276 88 G C 1.071 175.973 174.900 0.003 0.000 1.346 88 G CA 0.268 45.370 45.100 0.004 0.000 1.034 88 G HN 0.598 nan 8.290 nan 0.000 0.512 89 S N -1.556 114.145 115.700 0.003 0.000 2.387 89 S HA 0.128 4.598 4.470 -0.000 0.000 0.226 89 S C 2.185 176.786 174.600 0.002 0.000 1.026 89 S CA 1.826 60.028 58.200 0.002 0.000 0.972 89 S CB -0.686 62.516 63.200 0.002 0.000 0.814 89 S HN 2.151 nan 8.310 nan 0.000 0.477 90 G N 1.408 110.209 108.800 0.002 0.000 2.383 90 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.229 90 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.229 90 G C 0.311 175.212 174.900 0.001 0.000 1.089 90 G CA 0.536 45.637 45.100 0.001 0.000 0.640 90 G HN 0.865 nan 8.290 nan 0.000 0.510 91 K N 0.246 120.647 120.400 0.001 0.000 3.029 91 K HA 0.559 4.879 4.320 -0.000 0.000 0.169 91 K C -3.080 173.521 176.600 0.001 0.000 1.090 91 K CA -1.785 54.502 56.287 0.001 0.000 0.883 91 K CB 2.085 34.586 32.500 0.001 0.000 1.080 91 K HN 0.180 nan 8.250 nan 0.000 0.613 92 P HA -0.103 nan 4.420 nan 0.000 0.266 92 P C -0.248 177.053 177.300 0.002 0.000 1.180 92 P CA 0.782 63.884 63.100 0.002 0.000 0.765 92 P CB 0.297 31.998 31.700 0.002 0.000 0.806 93 N N -0.288 118.414 118.700 0.002 0.000 2.804 93 N HA -0.319 4.421 4.740 -0.000 0.000 0.220 93 N C 1.027 176.538 175.510 0.002 0.000 0.878 93 N CA 1.870 54.921 53.050 0.002 0.000 1.387 93 N CB -0.986 37.502 38.487 0.002 0.000 0.940 93 N HN 0.483 nan 8.380 nan 0.000 0.592 94 K N 0.052 120.453 120.400 0.001 0.000 2.001 94 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 94 K C 0.210 176.811 176.600 0.001 0.000 1.048 94 K CA 1.222 57.510 56.287 0.001 0.000 0.932 94 K CB -0.032 32.468 32.500 0.001 0.000 0.715 94 K HN 0.202 nan 8.250 nan 0.000 0.437 95 D N 0.520 120.921 120.400 0.001 0.000 2.629 95 D HA 0.181 4.821 4.640 -0.000 0.000 0.250 95 D C -1.528 174.773 176.300 0.002 0.000 1.126 95 D CA -0.663 53.338 54.000 0.002 0.000 0.852 95 D CB 1.192 41.993 40.800 0.001 0.000 1.335 95 D HN -0.288 nan 8.370 nan 0.000 0.518 96 K N 2.640 123.041 120.400 0.002 0.000 2.285 96 K HA 0.263 4.583 4.320 -0.000 0.000 0.286 96 K C 0.892 177.493 176.600 0.002 0.000 1.072 96 K CA -0.448 55.841 56.287 0.002 0.000 0.913 96 K CB 1.576 34.078 32.500 0.002 0.000 1.067 96 K HN 0.175 nan 8.250 nan 0.000 0.479 97 V N 1.231 121.146 119.914 0.003 0.000 2.788 97 V HA 0.149 4.269 4.120 -0.000 0.000 0.251 97 V C 1.003 177.099 176.094 0.003 0.000 1.068 97 V CA 1.410 63.712 62.300 0.003 0.000 1.090 97 V CB -0.102 31.722 31.823 0.003 0.000 0.710 97 V HN 0.880 nan 8.190 nan 0.000 0.467 98 G N -0.133 108.669 108.800 0.003 0.000 2.606 98 G HA2 0.623 4.583 3.960 -0.000 0.000 0.300 98 G HA3 0.623 4.583 3.960 -0.000 0.000 0.300 98 G C -1.541 173.361 174.900 0.003 0.000 1.360 98 G CA -0.619 44.483 45.100 0.003 0.000 0.783 98 G HN 0.291 nan 8.290 nan 0.000 0.484 99 K N -1.376 119.026 120.400 0.004 0.000 2.512 99 K HA 0.814 5.134 4.320 -0.000 0.000 0.263 99 K C -1.632 174.971 176.600 0.004 0.000 0.966 99 K CA -0.993 55.296 56.287 0.004 0.000 0.851 99 K CB 2.541 35.043 32.500 0.003 0.000 1.395 99 K HN 0.340 nan 8.250 nan 0.000 0.440 100 I N 1.882 122.455 120.570 0.004 0.000 2.569 100 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 100 I C -0.016 176.104 176.117 0.004 0.000 1.088 100 I CA -0.557 60.745 61.300 0.004 0.000 1.047 100 I CB 1.955 39.958 38.000 0.005 0.000 1.237 100 I HN 0.975 nan 8.210 nan 0.000 0.421 101 S N 5.414 121.117 115.700 0.004 0.000 2.585 101 S HA 0.265 4.735 4.470 -0.000 0.000 0.273 101 S C 1.166 175.768 174.600 0.004 0.000 1.339 101 S CA -0.357 57.846 58.200 0.003 0.000 1.028 101 S CB 1.459 64.661 63.200 0.003 0.000 0.906 101 S HN 0.748 nan 8.310 nan 0.000 0.528 102 R N 1.274 121.776 120.500 0.003 0.000 2.159 102 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 102 R C 2.256 178.558 176.300 0.004 0.000 1.131 102 R CA 1.354 57.456 56.100 0.004 0.000 0.982 102 R CB -0.977 29.325 30.300 0.003 0.000 0.868 102 R HN 0.870 nan 8.270 nan 0.000 0.453 103 A N 0.768 123.591 122.820 0.003 0.000 1.883 103 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 103 A C 2.031 179.617 177.584 0.004 0.000 1.186 103 A CA 1.520 53.559 52.037 0.003 0.000 0.624 103 A CB -0.509 18.492 19.000 0.003 0.000 0.822 103 A HN 0.487 nan 8.150 nan 0.000 0.444 104 Q N -0.472 119.331 119.800 0.004 0.000 2.124 104 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 104 Q C 2.108 178.111 176.000 0.006 0.000 0.977 104 Q CA 1.361 57.167 55.803 0.005 0.000 0.850 104 Q CB -0.371 28.369 28.738 0.005 0.000 0.901 104 Q HN 0.698 nan 8.270 nan 0.000 0.429 105 L N 0.485 121.712 121.223 0.005 0.000 2.043 105 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 105 L C 2.653 179.526 176.870 0.006 0.000 1.075 105 L CA 1.468 56.312 54.840 0.006 0.000 0.752 105 L CB -0.510 41.553 42.059 0.005 0.000 0.891 105 L HN 0.360 nan 8.230 nan 0.000 0.432 106 Q N 0.225 120.028 119.800 0.005 0.000 2.084 106 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 106 Q C 2.059 178.062 176.000 0.006 0.000 0.978 106 Q CA 1.634 57.440 55.803 0.005 0.000 0.844 106 Q CB 0.096 28.837 28.738 0.004 0.000 0.898 106 Q HN 0.536 nan 8.270 nan 0.000 0.426 107 E N 0.357 120.560 120.200 0.005 0.000 2.038 107 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 107 E C 2.081 178.685 176.600 0.007 0.000 1.000 107 E CA 1.482 57.885 56.400 0.006 0.000 0.803 107 E CB -0.244 29.459 29.700 0.005 0.000 0.750 107 E HN 0.452 nan 8.360 nan 0.000 0.448 108 I N 1.361 121.936 120.570 0.008 0.000 2.286 108 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 108 I C 2.607 178.730 176.117 0.010 0.000 1.115 108 I CA 0.950 62.256 61.300 0.010 0.000 1.392 108 I CB -0.401 37.605 38.000 0.010 0.000 1.065 108 I HN 0.084 nan 8.210 nan 0.000 0.418 109 A N 0.327 123.152 122.820 0.009 0.000 1.972 109 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 109 A C 2.254 179.843 177.584 0.008 0.000 1.169 109 A CA 1.483 53.526 52.037 0.009 0.000 0.635 109 A CB -0.501 18.504 19.000 0.007 0.000 0.810 109 A HN 0.493 nan 8.150 nan 0.000 0.446 110 Q N -0.911 118.893 119.800 0.008 0.000 2.046 110 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 110 Q C 2.209 178.214 176.000 0.008 0.000 0.975 110 Q CA 1.891 57.698 55.803 0.007 0.000 0.836 110 Q CB -0.494 28.248 28.738 0.006 0.000 0.896 110 Q HN 0.645 nan 8.270 nan 0.000 0.428 111 T N 1.533 116.092 114.554 0.009 0.000 2.652 111 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 111 T C 1.529 176.237 174.700 0.013 0.000 1.039 111 T CA 1.385 63.492 62.100 0.011 0.000 1.153 111 T CB -0.139 68.736 68.868 0.012 0.000 0.863 111 T HN 0.196 nan 8.240 nan 0.000 0.428 112 K N 0.986 121.394 120.400 0.014 0.000 2.525 112 K HA 0.308 4.628 4.320 -0.000 0.000 0.192 112 K C 2.438 179.046 176.600 0.014 0.000 1.029 112 K CA 0.318 56.615 56.287 0.016 0.000 1.029 112 K CB -0.114 32.397 32.500 0.017 0.000 0.814 112 K HN 0.269 nan 8.250 nan 0.000 0.503 113 A N 1.935 124.762 122.820 0.011 0.000 1.940 113 A HA -0.296 4.024 4.320 -0.000 0.000 0.221 113 A C 2.393 179.983 177.584 0.010 0.000 1.190 113 A CA 2.215 54.258 52.037 0.010 0.000 0.647 113 A CB -0.726 18.278 19.000 0.008 0.000 0.821 113 A HN 0.375 nan 8.150 nan 0.000 0.457 114 A N -0.380 122.446 122.820 0.010 0.000 1.908 114 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 114 A C 1.761 179.352 177.584 0.012 0.000 1.181 114 A CA 1.910 53.953 52.037 0.010 0.000 0.627 114 A CB -0.508 18.498 19.000 0.011 0.000 0.818 114 A HN 0.538 nan 8.150 nan 0.000 0.445 115 D N -0.798 119.610 120.400 0.015 0.000 2.289 115 D HA 0.079 4.719 4.640 -0.000 0.000 0.207 115 D C 0.751 177.060 176.300 0.015 0.000 0.966 115 D CA 0.352 54.362 54.000 0.016 0.000 0.868 115 D CB -0.118 40.694 40.800 0.021 0.000 0.943 115 D HN 0.460 nan 8.370 nan 0.000 0.514 116 M N 0.477 120.085 119.600 0.013 0.000 2.242 116 M HA 0.054 4.534 4.480 -0.000 0.000 0.344 116 M C 1.601 177.908 176.300 0.011 0.000 1.140 116 M CA 0.106 55.414 55.300 0.012 0.000 1.160 116 M CB 1.289 33.895 32.600 0.011 0.000 1.491 116 M HN -0.167 nan 8.290 nan 0.000 0.459 117 T N -1.762 112.798 114.554 0.010 0.000 3.057 117 T HA 0.123 4.473 4.350 -0.000 0.000 0.254 117 T C 1.037 175.742 174.700 0.008 0.000 1.094 117 T CA 0.080 62.185 62.100 0.009 0.000 1.088 117 T CB -0.448 68.426 68.868 0.010 0.000 0.934 117 T HN 0.856 nan 8.240 nan 0.000 0.497 118 G N 0.816 109.620 108.800 0.008 0.000 2.115 118 G HA2 0.320 4.280 3.960 -0.000 0.000 0.244 118 G HA3 0.320 4.280 3.960 -0.000 0.000 0.244 118 G C 1.085 175.989 174.900 0.006 0.000 1.105 118 G CA -0.012 45.093 45.100 0.007 0.000 0.893 118 G HN 0.529 nan 8.290 nan 0.000 0.443 119 A N 2.346 125.169 122.820 0.006 0.000 1.929 119 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 119 A C 1.081 178.667 177.584 0.005 0.000 1.176 119 A CA 1.229 53.269 52.037 0.005 0.000 0.628 119 A CB 0.116 19.119 19.000 0.005 0.000 0.816 119 A HN 0.620 nan 8.150 nan 0.000 0.444 120 D N -2.287 118.116 120.400 0.005 0.000 2.493 120 D HA 0.442 5.082 4.640 -0.000 0.000 0.239 120 D C 1.044 177.346 176.300 0.005 0.000 1.049 120 D CA -0.583 53.419 54.000 0.004 0.000 1.008 120 D CB 1.266 42.068 40.800 0.004 0.000 1.398 120 D HN 0.038 nan 8.370 nan 0.000 0.513 121 I N 0.471 121.043 120.570 0.004 0.000 2.226 121 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 121 I C 1.813 177.933 176.117 0.005 0.000 1.100 121 I CA 1.343 62.645 61.300 0.004 0.000 1.374 121 I CB -0.123 37.879 38.000 0.004 0.000 1.057 121 I HN 0.293 nan 8.210 nan 0.000 0.413 122 E N 1.411 121.613 120.200 0.004 0.000 2.085 122 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 122 E C 2.284 178.886 176.600 0.005 0.000 0.994 122 E CA 1.574 57.977 56.400 0.004 0.000 0.801 122 E CB -0.509 29.193 29.700 0.004 0.000 0.743 122 E HN 0.511 nan 8.360 nan 0.000 0.453 123 A N 1.593 124.416 122.820 0.005 0.000 1.865 123 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 123 A C 2.315 179.903 177.584 0.006 0.000 1.191 123 A CA 2.432 54.472 52.037 0.005 0.000 0.623 123 A CB -0.845 18.159 19.000 0.005 0.000 0.826 123 A HN 0.436 nan 8.150 nan 0.000 0.444 124 M N -1.469 118.135 119.600 0.006 0.000 2.149 124 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 124 M C 1.837 178.141 176.300 0.007 0.000 1.064 124 M CA 2.310 57.615 55.300 0.007 0.000 1.102 124 M CB -1.458 31.146 32.600 0.007 0.000 1.369 124 M HN 0.189 nan 8.290 nan 0.000 0.408 125 T N 1.171 115.729 114.554 0.006 0.000 2.746 125 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 125 T C 1.888 176.592 174.700 0.006 0.000 1.039 125 T CA 1.837 63.941 62.100 0.006 0.000 1.142 125 T CB -0.281 68.590 68.868 0.005 0.000 0.866 125 T HN 0.511 nan 8.240 nan 0.000 0.444 126 R N 1.209 121.713 120.500 0.006 0.000 2.091 126 R HA -0.044 4.296 4.340 -0.000 0.000 0.238 126 R C 2.859 179.163 176.300 0.006 0.000 1.136 126 R CA 1.577 57.681 56.100 0.005 0.000 0.959 126 R CB -0.468 29.835 30.300 0.005 0.000 0.856 126 R HN 0.250 nan 8.270 nan 0.000 0.437 127 S N 0.812 116.516 115.700 0.007 0.000 2.368 127 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 127 S C 1.964 176.569 174.600 0.008 0.000 1.029 127 S CA 0.889 59.093 58.200 0.008 0.000 0.988 127 S CB -0.097 63.108 63.200 0.009 0.000 0.838 127 S HN 0.155 nan 8.310 nan 0.000 0.462 128 I N 2.156 122.731 120.570 0.008 0.000 2.286 128 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 128 I C 2.307 178.429 176.117 0.008 0.000 1.115 128 I CA 1.304 62.609 61.300 0.008 0.000 1.392 128 I CB -1.508 36.497 38.000 0.008 0.000 1.065 128 I HN 0.397 nan 8.210 nan 0.000 0.418 129 E N 0.873 121.077 120.200 0.007 0.000 2.085 129 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 129 E C 2.326 178.930 176.600 0.006 0.000 0.994 129 E CA 1.293 57.697 56.400 0.006 0.000 0.801 129 E CB -0.440 29.263 29.700 0.005 0.000 0.743 129 E HN 0.591 nan 8.360 nan 0.000 0.453 130 G N 1.140 109.944 108.800 0.006 0.000 2.469 130 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.219 130 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.219 130 G C 1.811 176.714 174.900 0.006 0.000 1.150 130 G CA 1.726 46.829 45.100 0.006 0.000 0.763 130 G HN 0.435 nan 8.290 nan 0.000 0.561 131 T N -0.745 113.813 114.554 0.007 0.000 2.777 131 T HA 0.197 4.547 4.350 -0.000 0.000 0.266 131 T C 2.591 177.296 174.700 0.007 0.000 1.040 131 T CA 1.786 63.890 62.100 0.008 0.000 1.141 131 T CB -0.447 68.426 68.868 0.009 0.000 0.868 131 T HN 0.370 nan 8.240 nan 0.000 0.444 132 A N 2.209 125.033 122.820 0.007 0.000 1.883 132 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 132 A C 2.610 180.197 177.584 0.005 0.000 1.186 132 A CA 1.585 53.626 52.037 0.006 0.000 0.624 132 A CB -0.757 18.247 19.000 0.006 0.000 0.822 132 A HN 0.558 nan 8.150 nan 0.000 0.444 133 R N -0.199 120.303 120.500 0.005 0.000 2.127 133 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 133 R C 2.233 178.535 176.300 0.004 0.000 1.134 133 R CA 1.542 57.644 56.100 0.004 0.000 0.975 133 R CB -0.293 30.009 30.300 0.004 0.000 0.865 133 R HN 0.513 nan 8.270 nan 0.000 0.447 134 S N 0.883 116.586 115.700 0.004 0.000 2.461 134 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 134 S C 1.702 176.304 174.600 0.004 0.000 1.005 134 S CA 0.840 59.042 58.200 0.004 0.000 0.942 134 S CB 0.176 63.378 63.200 0.005 0.000 0.776 134 S HN 0.415 nan 8.310 nan 0.000 0.514 135 M N -0.570 119.033 119.600 0.004 0.000 2.356 135 M HA 0.475 4.955 4.480 -0.000 0.000 0.262 135 M C 0.949 177.251 176.300 0.004 0.000 1.097 135 M CA 0.346 55.649 55.300 0.004 0.000 0.991 135 M CB 0.118 32.721 32.600 0.005 0.000 1.450 135 M HN 0.156 nan 8.290 nan 0.000 0.495 136 G N 2.438 111.240 108.800 0.004 0.000 2.176 136 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.252 136 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.252 136 G C -0.406 174.496 174.900 0.004 0.000 1.024 136 G CA 0.034 45.136 45.100 0.003 0.000 0.755 136 G HN 0.546 nan 8.290 nan 0.000 0.507 137 L N 0.713 121.938 121.223 0.004 0.000 2.294 137 L HA 0.507 4.847 4.340 -0.000 0.000 0.283 137 L C 0.702 177.575 176.870 0.004 0.000 1.015 137 L CA -1.093 53.750 54.840 0.004 0.000 0.831 137 L CB 1.615 43.677 42.059 0.005 0.000 1.217 137 L HN -0.038 nan 8.230 nan 0.000 0.420 138 V N 3.494 123.410 119.914 0.004 0.000 2.953 138 V HA 0.307 4.427 4.120 -0.000 0.000 0.304 138 V C 0.196 176.292 176.094 0.004 0.000 1.073 138 V CA -0.608 61.694 62.300 0.003 0.000 1.064 138 V CB 1.991 33.816 31.823 0.003 0.000 1.047 138 V HN 0.532 nan 8.190 nan 0.000 0.478 139 V N 0.445 120.361 119.914 0.003 0.000 2.487 139 V HA 0.705 4.825 4.120 -0.000 0.000 0.298 139 V C -0.583 175.513 176.094 0.003 0.000 1.028 139 V CA -0.801 61.501 62.300 0.004 0.000 0.860 139 V CB 1.572 33.398 31.823 0.004 0.000 0.991 139 V HN 0.837 nan 8.190 nan 0.000 0.427 140 E N 3.328 123.529 120.200 0.003 0.000 2.130 140 E HA 0.422 4.772 4.350 -0.000 0.000 0.284 140 E C -0.543 176.059 176.600 0.003 0.000 1.018 140 E CA -0.082 56.320 56.400 0.003 0.000 0.817 140 E CB 0.968 30.670 29.700 0.003 0.000 1.078 140 E HN 0.865 nan 8.360 nan 0.000 0.396 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.002 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683