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 3ofq_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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 K N 0.398 120.815 120.400 0.028 0.000 2.512 2 K HA 0.558 4.878 4.320 0.000 0.000 0.272 2 K C -0.076 176.538 176.600 0.024 0.000 1.033 2 K CA -0.746 55.559 56.287 0.030 0.000 1.096 2 K CB 0.785 33.311 32.500 0.043 0.000 1.498 2 K HN 0.667 nan 8.250 nan 0.000 0.629 3 K N 0.175 120.592 120.400 0.028 0.000 2.399 3 K HA 0.497 4.817 4.320 0.000 0.000 0.247 3 K C -0.923 175.680 176.600 0.005 0.000 1.036 3 K CA -0.695 55.601 56.287 0.015 0.000 0.977 3 K CB 1.315 33.828 32.500 0.021 0.000 1.272 3 K HN 0.124 nan 8.250 nan 0.000 0.501 4 V N 0.010 119.902 119.914 -0.037 0.000 3.178 4 V HA 0.128 4.248 4.120 0.000 0.000 0.302 4 V C -1.396 174.593 176.094 -0.176 0.000 1.262 4 V CA -0.378 61.837 62.300 -0.140 0.000 1.030 4 V CB 2.177 33.889 31.823 -0.184 0.000 1.074 4 V HN 0.800 nan 8.190 nan 0.000 0.438 5 Q N 3.327 122.905 119.800 -0.370 0.000 2.139 5 Q HA 0.570 4.910 4.340 0.000 0.000 0.219 5 Q C 0.487 176.310 176.000 -0.294 0.000 0.805 5 Q CA 0.361 56.032 55.803 -0.220 0.000 1.024 5 Q CB 1.397 30.147 28.738 0.020 0.000 1.163 5 Q HN 1.513 nan 8.270 nan 0.000 0.485 6 A N 0.641 123.189 122.820 -0.453 0.000 2.876 6 A HA -0.211 4.109 4.320 0.000 0.000 0.287 6 A C -0.650 176.821 177.584 -0.187 0.000 1.455 6 A CA 0.579 52.450 52.037 -0.276 0.000 0.744 6 A CB -2.579 16.343 19.000 -0.129 0.000 1.041 6 A HN 0.494 nan 8.150 nan 0.000 0.500 7 Y N -1.891 118.406 120.300 -0.005 0.000 2.496 7 Y HA 0.769 5.319 4.550 0.000 0.000 0.331 7 Y C 0.893 176.791 175.900 -0.003 0.000 1.140 7 Y CA -1.225 56.867 58.100 -0.013 0.000 1.166 7 Y CB 0.105 38.555 38.460 -0.016 0.000 1.249 7 Y HN 0.915 nan 8.280 nan 0.000 0.479 8 V N -0.269 119.774 119.914 0.215 0.000 3.781 8 V HA 0.614 4.734 4.120 0.000 0.000 0.271 8 V C -0.747 175.439 176.094 0.154 0.000 0.951 8 V CA -1.136 61.244 62.300 0.134 0.000 0.896 8 V CB 0.862 32.726 31.823 0.069 0.000 1.224 8 V HN 1.009 nan 8.190 nan 0.000 0.403 9 K N -0.213 120.248 120.400 0.103 0.000 2.265 9 K HA 0.357 4.677 4.320 0.000 0.000 0.320 9 K C -1.359 175.285 176.600 0.073 0.000 1.661 9 K CA -0.452 55.892 56.287 0.096 0.000 0.952 9 K CB -0.991 31.578 32.500 0.115 0.000 1.415 9 K HN 0.602 nan 8.250 nan 0.000 0.449 10 L N 1.317 122.581 121.223 0.068 0.000 2.945 10 L HA 0.426 4.766 4.340 0.000 0.000 0.171 10 L C -0.038 176.861 176.870 0.049 0.000 1.669 10 L CA -0.627 54.245 54.840 0.054 0.000 1.963 10 L CB 0.369 42.459 42.059 0.052 0.000 2.719 10 L HN 0.665 nan 8.230 nan 0.000 0.570 11 Q N -0.791 119.032 119.800 0.039 0.000 2.507 11 Q HA 0.638 4.978 4.340 0.000 0.000 0.248 11 Q C -1.925 174.087 176.000 0.020 0.000 0.941 11 Q CA -0.579 55.241 55.803 0.029 0.000 1.003 11 Q CB 1.433 30.186 28.738 0.024 0.000 1.517 11 Q HN 0.229 nan 8.270 nan 0.000 0.443 12 V N 0.457 120.378 119.914 0.012 0.000 3.216 12 V HA 0.825 4.945 4.120 0.000 0.000 0.302 12 V C -0.406 175.683 176.094 -0.008 0.000 1.286 12 V CA -0.678 61.625 62.300 0.004 0.000 1.048 12 V CB 2.059 33.888 31.823 0.009 0.000 1.081 12 V HN 1.026 nan 8.190 nan 0.000 0.442 13 A N 1.186 123.999 122.820 -0.011 0.000 2.553 13 A HA 0.435 4.755 4.320 0.000 0.000 0.258 13 A C 1.260 178.825 177.584 -0.030 0.000 1.069 13 A CA 0.662 52.687 52.037 -0.019 0.000 0.767 13 A CB -0.078 18.912 19.000 -0.016 0.000 0.997 13 A HN 1.821 nan 8.150 nan 0.000 0.512 14 A N 2.612 125.406 122.820 -0.042 0.000 2.215 14 A HA 0.345 4.665 4.320 0.000 0.000 0.208 14 A C 1.511 179.057 177.584 -0.063 0.000 1.296 14 A CA 1.125 53.125 52.037 -0.063 0.000 0.918 14 A CB -0.638 18.316 19.000 -0.078 0.000 0.806 14 A HN 1.343 nan 8.150 nan 0.000 0.490 15 G N -1.999 106.774 108.800 -0.046 0.000 2.707 15 G HA2 0.288 4.248 3.960 0.000 0.000 0.198 15 G HA3 0.288 4.248 3.960 0.000 0.000 0.198 15 G C 0.459 175.339 174.900 -0.033 0.000 1.065 15 G CA -0.160 44.915 45.100 -0.041 0.000 0.763 15 G HN 0.298 nan 8.290 nan 0.000 0.625 16 M N 2.407 121.992 119.600 -0.026 0.000 2.206 16 M HA 0.667 5.147 4.480 0.000 0.000 0.353 16 M C 0.645 176.937 176.300 -0.014 0.000 1.242 16 M CA -0.855 54.435 55.300 -0.016 0.000 1.179 16 M CB 0.660 33.254 32.600 -0.010 0.000 1.374 16 M HN 0.183 nan 8.290 nan 0.000 0.427 17 A N 3.643 126.454 122.820 -0.015 0.000 1.971 17 A HA 0.084 4.404 4.320 0.000 0.000 0.200 17 A C 1.626 179.217 177.584 0.012 0.000 1.658 17 A CA 0.473 52.504 52.037 -0.010 0.000 0.962 17 A CB -0.210 18.766 19.000 -0.040 0.000 1.053 17 A HN 0.611 nan 8.150 nan 0.000 0.533 18 N N 1.035 119.740 118.700 0.008 0.000 2.069 18 N HA -0.091 4.649 4.740 0.000 0.000 0.196 18 N C -1.504 174.020 175.510 0.022 0.000 1.024 18 N CA 1.910 54.970 53.050 0.017 0.000 0.869 18 N CB -1.239 37.254 38.487 0.010 0.000 1.035 18 N HN 0.335 nan 8.380 nan 0.000 0.434 19 P HA -0.012 nan 4.420 nan 0.000 0.278 19 P C 0.570 177.883 177.300 0.022 0.000 1.268 19 P CA 0.099 63.208 63.100 0.016 0.000 0.813 19 P CB 0.202 31.909 31.700 0.011 0.000 1.180 20 S N -0.885 114.825 115.700 0.018 0.000 2.456 20 S HA 0.102 4.572 4.470 0.000 0.000 0.224 20 S C -0.979 173.632 174.600 0.019 0.000 1.035 20 S CA 0.332 58.543 58.200 0.018 0.000 0.940 20 S CB -1.736 61.471 63.200 0.012 0.000 0.799 20 S HN 0.283 nan 8.310 nan 0.000 0.508 21 P HA -0.027 nan 4.420 nan 0.000 0.215 21 P C -1.488 175.825 177.300 0.023 0.000 1.153 21 P CA 1.061 64.170 63.100 0.016 0.000 0.853 21 P CB -1.040 30.668 31.700 0.012 0.000 0.788 22 P HA -0.069 nan 4.420 nan 0.000 0.239 22 P C 1.111 178.449 177.300 0.062 0.000 1.302 22 P CA 0.739 63.861 63.100 0.038 0.000 0.676 22 P CB -0.739 30.981 31.700 0.034 0.000 1.093 23 V N -3.480 116.497 119.914 0.105 0.000 4.057 23 V HA 0.501 4.621 4.120 0.000 0.000 0.264 23 V C 1.590 177.745 176.094 0.102 0.000 0.923 23 V CA 0.329 62.729 62.300 0.166 0.000 0.799 23 V CB -1.240 30.836 31.823 0.423 0.000 1.166 23 V HN 0.910 nan 8.190 nan 0.000 0.375 24 G N -0.341 108.506 108.800 0.079 0.000 2.675 24 G HA2 -0.257 3.703 3.960 0.000 0.000 0.312 24 G HA3 -0.257 3.703 3.960 0.000 0.000 0.312 24 G C -0.926 173.958 174.900 -0.027 0.000 1.186 24 G CA 0.465 45.567 45.100 0.004 0.000 0.965 24 G HN 0.793 nan 8.290 nan 0.000 0.548 25 P HA 0.149 nan 4.420 nan 0.000 0.229 25 P C 1.559 178.851 177.300 -0.013 0.000 1.150 25 P CA 2.567 65.659 63.100 -0.012 0.000 0.765 25 P CB -0.243 31.456 31.700 -0.001 0.000 0.783 26 A N 0.343 123.158 122.820 -0.007 0.000 1.974 26 A HA 0.038 4.359 4.320 0.000 0.000 0.219 26 A C 1.360 178.930 177.584 -0.023 0.000 1.479 26 A CA 0.718 52.753 52.037 -0.004 0.000 0.615 26 A CB -1.358 17.651 19.000 0.016 0.000 1.130 26 A HN 0.182 nan 8.150 nan 0.000 0.497 27 L N -0.286 120.917 121.223 -0.033 0.000 2.713 27 L HA 0.422 4.762 4.340 0.000 0.000 0.245 27 L C 0.945 177.735 176.870 -0.134 0.000 1.169 27 L CA 0.156 54.954 54.840 -0.071 0.000 0.962 27 L CB -1.584 40.433 42.059 -0.070 0.000 1.161 27 L HN 0.241 nan 8.230 nan 0.000 0.427 28 G N -1.731 107.004 108.800 -0.108 0.000 2.630 28 G HA2 0.187 4.147 3.960 0.000 0.000 0.223 28 G HA3 0.187 4.147 3.960 0.000 0.000 0.223 28 G C -0.218 174.631 174.900 -0.085 0.000 1.434 28 G CA -0.588 44.439 45.100 -0.122 0.000 1.057 28 G HN 0.221 nan 8.290 nan 0.000 0.570 29 Q N -0.488 119.271 119.800 -0.067 0.000 2.402 29 Q HA -0.260 4.080 4.340 0.000 0.000 0.356 29 Q C 0.906 176.880 176.000 -0.044 0.000 1.344 29 Q CA 1.625 57.401 55.803 -0.046 0.000 1.062 29 Q CB -0.825 27.894 28.738 -0.032 0.000 1.268 29 Q HN 0.909 nan 8.270 nan 0.000 0.383 30 Q N -2.563 117.206 119.800 -0.053 0.000 1.847 30 Q HA 0.269 4.609 4.340 0.000 0.000 0.148 30 Q C 0.442 176.421 176.000 -0.034 0.000 0.581 30 Q CA 0.380 56.158 55.803 -0.041 0.000 0.877 30 Q CB 0.116 28.829 28.738 -0.042 0.000 1.017 30 Q HN 0.230 nan 8.270 nan 0.000 0.255 31 G N 0.442 109.202 108.800 -0.066 0.000 4.579 31 G HA2 0.509 4.469 3.960 0.000 0.000 0.237 31 G HA3 0.509 4.469 3.960 0.000 0.000 0.237 31 G C -1.467 173.315 174.900 -0.197 0.000 2.441 31 G CA 0.162 45.244 45.100 -0.030 0.000 0.613 31 G HN 0.299 nan 8.290 nan 0.000 0.284 32 V N 1.381 121.105 119.914 -0.316 0.000 2.577 32 V HA 0.440 4.561 4.120 0.000 0.000 0.294 32 V C -1.202 174.600 176.094 -0.488 0.000 1.052 32 V CA -1.286 60.630 62.300 -0.641 0.000 0.891 32 V CB 1.784 33.216 31.823 -0.651 0.000 1.017 32 V HN 0.425 nan 8.190 nan 0.000 0.436 33 N N 4.683 123.080 118.700 -0.505 0.000 2.421 33 N HA 0.502 5.242 4.740 0.000 0.000 0.285 33 N C -0.607 174.817 175.510 -0.143 0.000 1.027 33 N CA -0.603 52.342 53.050 -0.175 0.000 0.918 33 N CB 2.241 40.775 38.487 0.079 0.000 1.152 33 N HN 0.421 nan 8.380 nan 0.000 0.485 34 I N 2.788 123.335 120.570 -0.038 0.000 2.269 34 I HA 0.209 4.379 4.170 0.000 0.000 0.293 34 I C 0.828 177.027 176.117 0.138 0.000 1.106 34 I CA 0.296 61.658 61.300 0.105 0.000 1.248 34 I CB -0.112 37.952 38.000 0.107 0.000 1.444 34 I HN 0.658 nan 8.210 nan 0.000 0.497 35 M N 4.109 123.821 119.600 0.187 0.000 1.790 35 M HA 0.061 4.541 4.480 0.000 0.000 0.170 35 M C 0.991 177.394 176.300 0.171 0.000 1.824 35 M CA 0.081 55.473 55.300 0.153 0.000 0.849 35 M CB 0.392 33.073 32.600 0.135 0.000 1.585 35 M HN 0.353 nan 8.290 nan 0.000 0.629 36 E N 1.033 121.361 120.200 0.214 0.000 2.476 36 E HA -0.064 4.286 4.350 0.000 0.000 0.191 36 E C 1.059 177.824 176.600 0.274 0.000 1.064 36 E CA 0.301 56.840 56.400 0.232 0.000 0.866 36 E CB -0.391 29.471 29.700 0.270 0.000 0.952 36 E HN 0.597 nan 8.360 nan 0.000 0.492 37 F N 1.240 121.248 119.950 0.096 0.000 2.615 37 F HA 0.031 4.558 4.527 0.000 0.000 0.297 37 F C 1.428 177.244 175.800 0.026 0.000 1.124 37 F CA 0.884 58.889 58.000 0.008 0.000 1.451 37 F CB 0.164 39.130 39.000 -0.057 0.000 1.103 37 F HN 0.213 nan 8.300 nan 0.000 0.569 38 C N -2.541 116.671 119.300 -0.147 0.000 4.015 38 C HA 0.438 4.898 4.460 0.000 0.000 0.323 38 C C 1.460 176.406 174.990 -0.073 0.000 1.724 38 C CA -0.583 58.299 59.018 -0.227 0.000 1.828 38 C CB -0.607 27.006 27.740 -0.212 0.000 3.083 38 C HN 0.260 nan 8.230 nan 0.000 0.640 39 K N 2.039 122.443 120.400 0.006 0.000 2.409 39 K HA 0.497 4.817 4.320 0.000 0.000 0.237 39 K C 2.151 178.766 176.600 0.024 0.000 1.083 39 K CA 0.863 57.161 56.287 0.017 0.000 0.914 39 K CB -0.346 32.182 32.500 0.048 0.000 1.300 39 K HN 0.121 nan 8.250 nan 0.000 0.454 40 A N 0.582 123.448 122.820 0.076 0.000 2.172 40 A HA -0.099 4.221 4.320 0.000 0.000 0.216 40 A C 1.589 179.229 177.584 0.093 0.000 1.154 40 A CA 1.082 53.171 52.037 0.086 0.000 0.701 40 A CB -0.502 18.578 19.000 0.133 0.000 0.789 40 A HN 0.411 nan 8.150 nan 0.000 0.465 41 F N -0.414 119.462 119.950 -0.123 0.000 2.746 41 F HA 0.239 4.766 4.527 0.000 0.000 0.297 41 F C 1.418 177.060 175.800 -0.263 0.000 1.113 41 F CA 0.448 58.280 58.000 -0.281 0.000 1.367 41 F CB 0.201 38.856 39.000 -0.575 0.000 1.111 41 F HN 0.220 nan 8.300 nan 0.000 0.590 42 N N 0.424 118.975 118.700 -0.248 0.000 2.336 42 N HA 0.130 4.870 4.740 0.000 0.000 0.189 42 N C 1.441 176.815 175.510 -0.226 0.000 1.113 42 N CA 0.830 53.708 53.050 -0.287 0.000 0.858 42 N CB 0.262 38.641 38.487 -0.180 0.000 0.970 42 N HN 0.320 nan 8.380 nan 0.000 0.471 43 A N -0.268 122.441 122.820 -0.185 0.000 2.147 43 A HA 0.074 4.394 4.320 0.000 0.000 0.211 43 A C 2.008 179.494 177.584 -0.162 0.000 1.160 43 A CA 0.421 52.380 52.037 -0.131 0.000 0.781 43 A CB -0.049 18.910 19.000 -0.067 0.000 0.842 43 A HN 0.025 nan 8.150 nan 0.000 0.475 44 K N -0.124 120.120 120.400 -0.260 0.000 2.418 44 K HA 0.015 4.335 4.320 0.000 0.000 0.195 44 K C 1.073 177.467 176.600 -0.342 0.000 1.035 44 K CA 1.085 57.204 56.287 -0.281 0.000 1.003 44 K CB -0.170 32.127 32.500 -0.338 0.000 0.793 44 K HN 0.340 nan 8.250 nan 0.000 0.494 45 T N 1.331 115.647 114.554 -0.397 0.000 3.067 45 T HA -0.021 4.329 4.350 0.000 0.000 0.261 45 T C 0.609 175.195 174.700 -0.191 0.000 1.110 45 T CA 0.863 62.772 62.100 -0.318 0.000 1.113 45 T CB 0.099 68.766 68.868 -0.334 0.000 0.917 45 T HN 0.219 nan 8.240 nan 0.000 0.499 46 D N 0.579 120.882 120.400 -0.162 0.000 2.327 46 D HA 0.109 4.749 4.640 0.000 0.000 0.205 46 D C 1.549 177.796 176.300 -0.088 0.000 0.989 46 D CA 0.489 54.424 54.000 -0.108 0.000 0.873 46 D CB 0.067 40.813 40.800 -0.090 0.000 0.955 46 D HN 0.185 nan 8.370 nan 0.000 0.515 47 S N 0.118 115.760 115.700 -0.096 0.000 2.614 47 S HA 0.197 4.667 4.470 0.000 0.000 0.230 47 S C 1.603 176.163 174.600 -0.065 0.000 0.952 47 S CA -0.217 57.942 58.200 -0.069 0.000 0.949 47 S CB 0.097 63.262 63.200 -0.058 0.000 0.786 47 S HN 0.433 nan 8.310 nan 0.000 0.478 48 I N -1.243 119.279 120.570 -0.080 0.000 4.193 48 I HA 0.444 4.614 4.170 0.000 0.000 0.287 48 I C -0.339 175.743 176.117 -0.058 0.000 1.175 48 I CA -0.495 60.765 61.300 -0.066 0.000 1.320 48 I CB 0.598 38.548 38.000 -0.082 0.000 1.523 48 I HN 0.108 nan 8.210 nan 0.000 0.450 49 E N 1.910 122.067 120.200 -0.071 0.000 2.354 49 E HA 0.469 4.819 4.350 0.000 0.000 0.283 49 E C -1.460 175.102 176.600 -0.064 0.000 0.938 49 E CA -0.972 55.394 56.400 -0.058 0.000 0.777 49 E CB 2.020 31.689 29.700 -0.052 0.000 1.222 49 E HN -0.019 nan 8.360 nan 0.000 0.423 50 K N 1.896 122.265 120.400 -0.050 0.000 2.762 50 K HA 0.395 4.715 4.320 0.000 0.000 0.180 50 K C -0.345 176.232 176.600 -0.040 0.000 1.067 50 K CA -0.277 55.980 56.287 -0.049 0.000 0.973 50 K CB 1.305 33.779 32.500 -0.045 0.000 1.290 50 K HN 0.898 nan 8.250 nan 0.000 0.604 51 G N 1.157 109.933 108.800 -0.040 0.000 4.275 51 G HA2 0.146 4.106 3.960 0.000 0.000 0.226 51 G HA3 0.146 4.106 3.960 0.000 0.000 0.226 51 G C -1.203 173.679 174.900 -0.030 0.000 1.391 51 G CA -0.468 44.613 45.100 -0.032 0.000 1.225 51 G HN 0.269 nan 8.290 nan 0.000 0.627 52 L N -0.395 120.807 121.223 -0.036 0.000 3.206 52 L HA 0.538 4.878 4.340 0.000 0.000 0.260 52 L C -2.635 174.211 176.870 -0.039 0.000 0.959 52 L CA -0.839 53.982 54.840 -0.031 0.000 1.061 52 L CB 1.523 43.567 42.059 -0.025 0.000 1.760 52 L HN -0.070 nan 8.230 nan 0.000 0.495 53 P HA 0.245 nan 4.420 nan 0.000 0.263 53 P C -0.970 176.305 177.300 -0.043 0.000 1.175 53 P CA 0.400 63.477 63.100 -0.039 0.000 0.761 53 P CB 0.215 31.900 31.700 -0.025 0.000 0.794 54 I N 5.792 126.325 120.570 -0.062 0.000 2.378 54 I HA 0.331 4.501 4.170 0.000 0.000 0.291 54 I C -1.623 174.476 176.117 -0.031 0.000 0.992 54 I CA -2.347 58.914 61.300 -0.065 0.000 1.154 54 I CB 0.745 38.664 38.000 -0.135 0.000 1.315 54 I HN 0.300 nan 8.210 nan 0.000 0.448 55 P HA 0.123 nan 4.420 nan 0.000 0.273 55 P C -0.839 176.537 177.300 0.126 0.000 1.258 55 P CA -0.190 62.945 63.100 0.058 0.000 0.802 55 P CB 1.118 32.859 31.700 0.068 0.000 1.040 56 V N -0.524 119.469 119.914 0.132 0.000 2.971 56 V HA 0.507 4.627 4.120 0.000 0.000 0.309 56 V C -0.642 175.517 176.094 0.108 0.000 1.130 56 V CA -0.625 61.763 62.300 0.147 0.000 0.964 56 V CB 2.327 34.191 31.823 0.069 0.000 1.029 56 V HN 0.344 nan 8.190 nan 0.000 0.427 57 V N 5.786 125.729 119.914 0.048 0.000 3.167 57 V HA 0.746 4.866 4.120 0.000 0.000 0.310 57 V C -0.695 175.456 176.094 0.094 0.000 1.207 57 V CA -0.743 61.586 62.300 0.050 0.000 1.059 57 V CB 2.216 34.047 31.823 0.013 0.000 1.079 57 V HN 0.831 nan 8.190 nan 0.000 0.446 58 I N 0.356 120.851 120.570 -0.125 0.000 2.718 58 I HA 0.383 4.553 4.170 0.000 0.000 0.287 58 I C -1.482 174.498 176.117 -0.228 0.000 1.645 58 I CA 0.003 61.179 61.300 -0.206 0.000 1.030 58 I CB 2.698 40.474 38.000 -0.373 0.000 1.470 58 I HN 0.739 nan 8.210 nan 0.000 0.455 59 T N 4.365 118.815 114.554 -0.172 0.000 3.071 59 T HA 0.338 4.688 4.350 0.000 0.000 0.311 59 T C -0.603 173.790 174.700 -0.512 0.000 1.042 59 T CA -0.482 61.473 62.100 -0.242 0.000 1.028 59 T CB 2.284 70.992 68.868 -0.266 0.000 1.068 59 T HN 0.171 nan 8.240 nan 0.000 0.451 60 V N 4.350 124.122 119.914 -0.236 0.000 2.585 60 V HA 0.193 4.313 4.120 0.000 0.000 0.296 60 V C -0.307 175.487 176.094 -0.501 0.000 1.035 60 V CA 0.701 62.807 62.300 -0.324 0.000 1.084 60 V CB -0.280 31.512 31.823 -0.051 0.000 0.953 60 V HN 0.811 nan 8.190 nan 0.000 0.483 61 Y N 2.997 123.148 120.300 -0.248 0.000 2.641 61 Y HA 0.621 5.171 4.550 0.000 0.000 0.108 61 Y C 1.501 177.300 175.900 -0.168 0.000 0.887 61 Y CA 0.316 58.308 58.100 -0.179 0.000 1.812 61 Y CB -0.726 37.617 38.460 -0.196 0.000 1.148 61 Y HN 0.533 nan 8.280 nan 0.000 0.271 62 A N 0.157 122.994 122.820 0.030 0.000 3.051 62 A HA 0.142 4.462 4.320 0.000 0.000 0.187 62 A C -0.476 177.058 177.584 -0.084 0.000 1.690 62 A CA 1.185 53.201 52.037 -0.035 0.000 0.677 62 A CB -0.774 18.202 19.000 -0.041 0.000 1.164 62 A HN 0.515 nan 8.150 nan 0.000 0.473 63 D N 0.095 120.438 120.400 -0.095 0.000 2.375 63 D HA 0.480 5.120 4.640 0.000 0.000 0.259 63 D C -1.166 175.066 176.300 -0.114 0.000 1.235 63 D CA -0.082 53.862 54.000 -0.094 0.000 0.924 63 D CB 0.606 41.376 40.800 -0.050 0.000 1.143 63 D HN 0.405 nan 8.370 nan 0.000 0.529 64 R N 0.232 120.614 120.500 -0.195 0.000 2.979 64 R HA -0.106 4.234 4.340 0.000 0.000 0.272 64 R C -0.721 175.448 176.300 -0.219 0.000 0.981 64 R CA 0.240 56.240 56.100 -0.167 0.000 0.653 64 R CB -1.987 28.298 30.300 -0.026 0.000 1.397 64 R HN 0.274 nan 8.270 nan 0.000 0.416 65 S N 1.547 116.936 115.700 -0.517 0.000 2.461 65 S HA 0.566 5.036 4.470 0.000 0.000 0.245 65 S C -1.128 173.180 174.600 -0.487 0.000 1.039 65 S CA -0.792 57.218 58.200 -0.317 0.000 1.077 65 S CB 0.497 63.620 63.200 -0.129 0.000 1.171 65 S HN 0.279 nan 8.310 nan 0.000 0.433 66 F N 2.414 122.290 119.950 -0.122 0.000 2.444 66 F HA 0.545 5.072 4.527 0.000 0.000 0.342 66 F C 0.847 176.295 175.800 -0.587 0.000 1.121 66 F CA -0.593 57.204 58.000 -0.337 0.000 0.997 66 F CB 2.278 41.050 39.000 -0.381 0.000 1.130 66 F HN 0.264 nan 8.300 nan 0.000 0.454 67 T N 3.821 118.265 114.554 -0.185 0.000 2.859 67 T HA 0.618 4.968 4.350 0.000 0.000 0.281 67 T C -0.430 173.962 174.700 -0.513 0.000 1.005 67 T CA -0.364 61.504 62.100 -0.387 0.000 1.025 67 T CB 0.774 69.651 68.868 0.016 0.000 0.977 67 T HN 0.235 nan 8.240 nan 0.000 0.458 68 F N 0.680 120.649 119.950 0.031 0.000 2.561 68 F HA 0.812 5.339 4.527 0.000 0.000 0.384 68 F C 0.410 176.231 175.800 0.035 0.000 1.131 68 F CA -1.206 56.766 58.000 -0.047 0.000 1.133 68 F CB 0.687 39.590 39.000 -0.160 0.000 1.506 68 F HN 0.275 nan 8.300 nan 0.000 0.499 69 V N 0.703 120.788 119.914 0.285 0.000 3.566 69 V HA 0.186 4.306 4.120 0.000 0.000 0.254 69 V C -1.118 175.081 176.094 0.176 0.000 0.864 69 V CA -0.167 62.249 62.300 0.193 0.000 1.124 69 V CB 0.334 32.225 31.823 0.113 0.000 0.884 69 V HN 0.796 nan 8.190 nan 0.000 0.504 70 T N 6.582 121.259 114.554 0.206 0.000 2.832 70 T HA 0.375 4.725 4.350 0.000 0.000 0.296 70 T C 0.592 175.344 174.700 0.087 0.000 0.968 70 T CA 0.251 62.440 62.100 0.148 0.000 1.107 70 T CB 1.299 70.241 68.868 0.123 0.000 0.916 70 T HN 0.903 nan 8.240 nan 0.000 0.517 71 K N 1.965 122.407 120.400 0.070 0.000 4.447 71 K HA 0.528 4.848 4.320 0.000 0.000 0.186 71 K C 0.301 176.919 176.600 0.031 0.000 1.136 71 K CA -0.610 55.706 56.287 0.049 0.000 1.893 71 K CB 0.114 32.646 32.500 0.052 0.000 2.651 71 K HN 0.438 nan 8.250 nan 0.000 0.552 72 T N 2.465 117.037 114.554 0.028 0.000 2.879 72 T HA 0.384 4.734 4.350 0.000 0.000 0.290 72 T C -2.777 171.933 174.700 0.018 0.000 0.993 72 T CA -2.147 59.963 62.100 0.017 0.000 0.975 72 T CB 1.350 70.227 68.868 0.014 0.000 0.981 72 T HN 0.319 nan 8.240 nan 0.000 0.439 73 P HA 0.272 nan 4.420 nan 0.000 0.269 73 P C -2.675 174.632 177.300 0.011 0.000 1.209 73 P CA -1.152 61.954 63.100 0.011 0.000 0.776 73 P CB -0.696 31.005 31.700 0.000 0.000 0.876 74 P HA -0.062 nan 4.420 nan 0.000 0.259 74 P C 0.487 177.792 177.300 0.008 0.000 1.163 74 P CA 0.595 63.703 63.100 0.013 0.000 0.760 74 P CB 0.055 31.763 31.700 0.013 0.000 0.762 75 A N 3.757 126.583 122.820 0.009 0.000 2.238 75 A HA 0.253 4.573 4.320 0.000 0.000 0.210 75 A C 1.890 179.478 177.584 0.006 0.000 1.179 75 A CA 1.016 53.057 52.037 0.006 0.000 0.827 75 A CB -0.592 18.412 19.000 0.006 0.000 0.856 75 A HN 0.514 nan 8.150 nan 0.000 0.488 76 A N -0.011 122.813 122.820 0.007 0.000 1.970 76 A HA 0.124 4.444 4.320 0.000 0.000 0.216 76 A C 1.866 179.453 177.584 0.006 0.000 1.170 76 A CA 1.555 53.596 52.037 0.007 0.000 0.645 76 A CB -0.614 18.391 19.000 0.009 0.000 0.816 76 A HN 1.068 nan 8.150 nan 0.000 0.447 77 V N -3.018 116.899 119.914 0.006 0.000 3.647 77 V HA 0.267 4.387 4.120 0.000 0.000 0.279 77 V C 1.619 177.714 176.094 0.002 0.000 1.314 77 V CA 0.451 62.753 62.300 0.004 0.000 1.125 77 V CB -0.515 31.311 31.823 0.005 0.000 0.907 77 V HN 0.378 nan 8.190 nan 0.000 0.434 78 L N -0.320 120.904 121.223 0.002 0.000 2.162 78 L HA 0.177 4.517 4.340 0.000 0.000 0.205 78 L C 2.118 178.988 176.870 -0.001 0.000 1.086 78 L CA 1.074 55.914 54.840 -0.000 0.000 0.778 78 L CB -0.125 41.934 42.059 -0.000 0.000 0.928 78 L HN 0.295 nan 8.230 nan 0.000 0.446 79 L N 0.259 121.482 121.223 0.000 0.000 2.737 79 L HA -0.096 4.244 4.340 0.000 0.000 0.246 79 L C 1.423 178.293 176.870 -0.000 0.000 1.153 79 L CA 0.435 55.276 54.840 0.000 0.000 0.920 79 L CB -0.463 41.597 42.059 0.001 0.000 1.090 79 L HN 0.214 nan 8.230 nan 0.000 0.430 80 K N 1.288 121.688 120.400 -0.000 0.000 2.551 80 K HA -0.040 4.280 4.320 0.000 0.000 0.192 80 K C 0.634 177.233 176.600 -0.002 0.000 1.027 80 K CA 0.417 56.704 56.287 -0.001 0.000 1.059 80 K CB 0.036 32.536 32.500 -0.000 0.000 0.831 80 K HN 0.389 nan 8.250 nan 0.000 0.508 81 K N -1.630 118.769 120.400 -0.002 0.000 3.099 81 K HA 0.309 4.629 4.320 0.000 0.000 0.197 81 K C 0.052 176.650 176.600 -0.003 0.000 1.114 81 K CA -0.224 56.061 56.287 -0.003 0.000 1.024 81 K CB 1.068 33.565 32.500 -0.004 0.000 0.711 81 K HN -0.052 nan 8.250 nan 0.000 0.432 82 A N 0.369 123.188 122.820 -0.002 0.000 2.564 82 A HA 0.730 5.050 4.320 0.000 0.000 0.279 82 A C 1.072 178.655 177.584 -0.001 0.000 1.232 82 A CA 0.436 52.472 52.037 -0.002 0.000 0.950 82 A CB 0.323 19.323 19.000 -0.001 0.000 1.138 82 A HN 0.506 nan 8.150 nan 0.000 0.526 83 A N -2.673 120.146 122.820 -0.001 0.000 1.428 83 A HA 0.500 4.820 4.320 0.000 0.000 0.209 83 A C 1.241 178.825 177.584 -0.001 0.000 1.887 83 A CA 0.914 52.950 52.037 -0.001 0.000 1.545 83 A CB -0.425 18.575 19.000 -0.001 0.000 1.456 83 A HN 1.690 nan 8.150 nan 0.000 0.330 84 G N 0.160 108.960 108.800 -0.001 0.000 3.784 84 G HA2 0.188 4.148 3.960 0.000 0.000 0.220 84 G HA3 0.188 4.148 3.960 0.000 0.000 0.220 84 G C 0.158 175.057 174.900 -0.001 0.000 0.895 84 G CA -0.013 45.086 45.100 -0.002 0.000 0.939 84 G HN 1.320 nan 8.290 nan 0.000 0.708 85 I N -0.737 119.833 120.570 -0.001 0.000 2.556 85 I HA 0.500 4.670 4.170 0.000 0.000 0.284 85 I C 0.522 176.639 176.117 -0.001 0.000 1.114 85 I CA -0.463 60.836 61.300 -0.001 0.000 1.418 85 I CB 1.128 39.128 38.000 -0.000 0.000 1.394 85 I HN -0.032 nan 8.210 nan 0.000 0.552 86 K N 5.966 126.365 120.400 -0.001 0.000 2.121 86 K HA 0.227 4.547 4.320 0.000 0.000 0.235 86 K C -0.237 176.362 176.600 -0.000 0.000 1.200 86 K CA 0.195 56.481 56.287 -0.001 0.000 1.115 86 K CB -0.210 32.290 32.500 -0.001 0.000 1.474 86 K HN 1.026 nan 8.250 nan 0.000 0.295 87 S N -0.051 115.649 115.700 -0.000 0.000 3.701 87 S HA -0.178 4.292 4.470 0.000 0.000 0.633 87 S C 0.513 175.113 174.600 0.001 0.000 2.263 87 S CA 0.054 58.255 58.200 0.000 0.000 2.658 87 S CB -1.339 61.861 63.200 0.001 0.000 0.323 87 S HN 0.860 nan 8.310 nan 0.000 1.605 88 G N 0.633 109.434 108.800 0.002 0.000 2.636 88 G HA2 0.435 4.395 3.960 0.000 0.000 0.246 88 G HA3 0.435 4.395 3.960 0.000 0.000 0.246 88 G C 0.921 175.822 174.900 0.002 0.000 1.216 88 G CA 0.402 45.503 45.100 0.002 0.000 0.854 88 G HN 1.485 nan 8.290 nan 0.000 0.572 89 S N -0.710 114.991 115.700 0.002 0.000 2.556 89 S HA 0.333 4.803 4.470 0.000 0.000 0.216 89 S C 1.959 176.560 174.600 0.002 0.000 0.970 89 S CA 0.800 59.001 58.200 0.002 0.000 0.912 89 S CB 0.066 63.267 63.200 0.001 0.000 0.790 89 S HN 2.196 nan 8.310 nan 0.000 0.504 90 G N 2.526 111.327 108.800 0.002 0.000 4.236 90 G HA2 -0.363 3.597 3.960 0.000 0.000 0.222 90 G HA3 -0.363 3.597 3.960 0.000 0.000 0.222 90 G C 0.039 174.941 174.900 0.002 0.000 1.354 90 G CA 0.429 45.531 45.100 0.002 0.000 0.966 90 G HN 0.603 nan 8.290 nan 0.000 0.624 91 K N 2.621 123.022 120.400 0.002 0.000 2.363 91 K HA 0.368 4.688 4.320 0.000 0.000 0.289 91 K C -2.450 174.151 176.600 0.002 0.000 1.063 91 K CA -1.048 55.240 56.287 0.002 0.000 0.967 91 K CB 0.989 33.490 32.500 0.002 0.000 0.987 91 K HN 0.154 nan 8.250 nan 0.000 0.473 92 P HA -0.032 nan 4.420 nan 0.000 0.244 92 P C -0.409 176.892 177.300 0.002 0.000 1.723 92 P CA 0.378 63.479 63.100 0.003 0.000 1.110 92 P CB -0.277 31.425 31.700 0.003 0.000 1.972 93 N N 0.494 119.195 118.700 0.002 0.000 3.003 93 N HA -0.170 4.570 4.740 0.000 0.000 0.237 93 N C 0.888 176.399 175.510 0.002 0.000 0.969 93 N CA 0.209 53.260 53.050 0.002 0.000 0.941 93 N CB -0.528 37.961 38.487 0.002 0.000 1.098 93 N HN 0.205 nan 8.380 nan 0.000 0.563 94 K N 0.091 120.492 120.400 0.002 0.000 2.148 94 K HA -0.076 4.244 4.320 0.000 0.000 0.204 94 K C 0.879 177.480 176.600 0.001 0.000 1.050 94 K CA 1.288 57.575 56.287 0.002 0.000 0.942 94 K CB -0.001 32.500 32.500 0.002 0.000 0.724 94 K HN 0.287 nan 8.250 nan 0.000 0.446 95 D N -0.565 119.836 120.400 0.001 0.000 2.494 95 D HA 0.131 4.771 4.640 0.000 0.000 0.256 95 D C -0.280 176.020 176.300 0.001 0.000 1.197 95 D CA -0.199 53.801 54.000 0.001 0.000 1.096 95 D CB 0.750 41.551 40.800 0.001 0.000 1.191 95 D HN -0.327 nan 8.370 nan 0.000 0.608 96 K N -0.357 120.044 120.400 0.001 0.000 2.860 96 K HA 0.314 4.634 4.320 0.000 0.000 0.204 96 K C 0.201 176.802 176.600 0.001 0.000 1.127 96 K CA 0.021 56.309 56.287 0.001 0.000 1.050 96 K CB 0.189 32.690 32.500 0.001 0.000 0.745 96 K HN 0.141 nan 8.250 nan 0.000 0.459 97 V N 0.067 119.982 119.914 0.001 0.000 2.794 97 V HA -0.126 3.994 4.120 0.000 0.000 0.260 97 V C 1.248 177.342 176.094 0.001 0.000 1.103 97 V CA 1.567 63.868 62.300 0.001 0.000 1.125 97 V CB -0.864 30.959 31.823 0.001 0.000 0.702 97 V HN 0.493 nan 8.190 nan 0.000 0.494 98 G N 1.187 109.987 108.800 0.001 0.000 2.356 98 G HA2 0.353 4.313 3.960 0.000 0.000 0.273 98 G HA3 0.353 4.313 3.960 0.000 0.000 0.273 98 G C -0.039 174.861 174.900 0.001 0.000 1.213 98 G CA -0.140 44.961 45.100 0.001 0.000 0.955 98 G HN 0.178 nan 8.290 nan 0.000 0.454 99 K N 3.596 123.996 120.400 0.001 0.000 2.756 99 K HA 0.240 4.560 4.320 0.000 0.000 0.218 99 K C -0.846 175.754 176.600 0.000 0.000 1.057 99 K CA -0.490 55.797 56.287 0.000 0.000 1.056 99 K CB 1.349 33.849 32.500 0.000 0.000 1.235 99 K HN 0.310 nan 8.250 nan 0.000 0.547 100 I N 1.808 122.378 120.570 0.000 0.000 2.433 100 I HA 0.241 4.411 4.170 0.000 0.000 0.292 100 I C 0.961 177.078 176.117 0.000 0.000 1.001 100 I CA -0.765 60.535 61.300 0.000 0.000 1.119 100 I CB 1.638 39.639 38.000 0.001 0.000 1.289 100 I HN 0.350 nan 8.210 nan 0.000 0.438 101 S N 5.200 120.900 115.700 -0.000 0.000 2.562 101 S HA 0.170 4.640 4.470 0.000 0.000 0.281 101 S C 0.940 175.540 174.600 0.000 0.000 1.333 101 S CA -0.421 57.779 58.200 -0.000 0.000 1.052 101 S CB 1.221 64.421 63.200 -0.001 0.000 0.884 101 S HN 0.604 nan 8.310 nan 0.000 0.506 102 R N 2.022 122.522 120.500 0.000 0.000 2.377 102 R HA 0.069 4.409 4.340 0.000 0.000 0.207 102 R C 1.767 178.067 176.300 0.000 0.000 1.075 102 R CA 1.129 57.229 56.100 0.000 0.000 1.035 102 R CB -1.224 29.076 30.300 0.001 0.000 0.857 102 R HN 0.855 nan 8.270 nan 0.000 0.475 103 A N -0.822 121.998 122.820 -0.000 0.000 2.132 103 A HA 0.021 4.341 4.320 0.000 0.000 0.213 103 A C 1.448 179.032 177.584 -0.000 0.000 1.154 103 A CA 0.560 52.597 52.037 -0.000 0.000 0.753 103 A CB 0.075 19.074 19.000 -0.001 0.000 0.826 103 A HN 0.405 nan 8.150 nan 0.000 0.469 104 Q N -1.335 118.465 119.800 -0.000 0.000 2.194 104 Q HA 0.341 4.681 4.340 0.000 0.000 0.214 104 Q C 1.009 177.009 176.000 0.001 0.000 0.838 104 Q CA -0.110 55.693 55.803 -0.000 0.000 0.972 104 Q CB 0.504 29.242 28.738 -0.001 0.000 1.131 104 Q HN 0.599 nan 8.270 nan 0.000 0.498 105 L N 0.422 121.646 121.223 0.001 0.000 2.607 105 L HA 0.056 4.396 4.340 0.000 0.000 0.228 105 L C 1.383 178.254 176.870 0.002 0.000 1.123 105 L CA 0.549 55.390 54.840 0.002 0.000 0.890 105 L CB 0.601 42.661 42.059 0.002 0.000 1.103 105 L HN 0.073 nan 8.230 nan 0.000 0.468 106 Q N -1.289 118.512 119.800 0.001 0.000 2.140 106 Q HA -0.009 4.331 4.340 0.000 0.000 0.227 106 Q C 1.439 177.439 176.000 0.001 0.000 0.798 106 Q CA 0.258 56.062 55.803 0.001 0.000 0.987 106 Q CB 0.547 29.286 28.738 0.001 0.000 1.161 106 Q HN 0.386 nan 8.270 nan 0.000 0.480 107 E N 0.530 120.730 120.200 0.000 0.000 2.021 107 E HA -0.027 4.323 4.350 0.000 0.000 0.189 107 E C 1.132 177.732 176.600 0.000 0.000 0.980 107 E CA 1.569 57.969 56.400 -0.000 0.000 0.803 107 E CB 0.042 29.741 29.700 -0.001 0.000 0.766 107 E HN 0.574 nan 8.360 nan 0.000 0.449 108 I N -2.031 118.539 120.570 0.001 0.000 3.826 108 I HA 0.460 4.630 4.170 0.000 0.000 0.319 108 I C 0.351 176.470 176.117 0.003 0.000 1.394 108 I CA 0.066 61.367 61.300 0.002 0.000 1.197 108 I CB 0.437 38.438 38.000 0.002 0.000 1.096 108 I HN 0.059 nan 8.210 nan 0.000 0.409 109 A N 1.462 124.284 122.820 0.003 0.000 2.992 109 A HA 0.396 4.716 4.320 0.000 0.000 0.263 109 A C 0.487 178.073 177.584 0.004 0.000 0.928 109 A CA -0.266 51.774 52.037 0.004 0.000 1.061 109 A CB 0.225 19.227 19.000 0.004 0.000 1.173 109 A HN 0.528 nan 8.150 nan 0.000 0.482 110 Q N -1.452 118.350 119.800 0.003 0.000 1.752 110 Q HA 0.061 4.401 4.340 0.000 0.000 0.169 110 Q C 0.529 176.530 176.000 0.003 0.000 0.747 110 Q CA 0.983 56.788 55.803 0.003 0.000 0.814 110 Q CB 0.688 29.427 28.738 0.002 0.000 1.218 110 Q HN 0.419 nan 8.270 nan 0.000 0.384 111 T N -0.407 114.149 114.554 0.003 0.000 3.019 111 T HA 0.203 4.553 4.350 0.000 0.000 0.247 111 T C 0.499 175.202 174.700 0.006 0.000 0.992 111 T CA -0.028 62.075 62.100 0.004 0.000 1.036 111 T CB 0.281 69.150 68.868 0.002 0.000 1.063 111 T HN -0.034 nan 8.240 nan 0.000 0.476 112 K N 2.387 122.791 120.400 0.007 0.000 3.233 112 K HA 0.450 4.770 4.320 0.000 0.000 0.283 112 K C 0.002 176.608 176.600 0.010 0.000 1.209 112 K CA -0.225 56.068 56.287 0.010 0.000 1.197 112 K CB -0.054 32.452 32.500 0.010 0.000 1.431 112 K HN 0.221 nan 8.250 nan 0.000 0.326 113 A N 0.430 123.256 122.820 0.010 0.000 3.292 113 A HA 0.539 4.859 4.320 0.000 0.000 0.231 113 A C 0.364 177.954 177.584 0.010 0.000 0.952 113 A CA -0.210 51.832 52.037 0.009 0.000 1.044 113 A CB 0.558 19.562 19.000 0.008 0.000 1.236 113 A HN 0.323 nan 8.150 nan 0.000 0.525 114 A N -0.145 122.682 122.820 0.012 0.000 2.212 114 A HA 0.317 4.637 4.320 0.000 0.000 0.169 114 A C 0.998 178.591 177.584 0.015 0.000 1.802 114 A CA 0.952 52.996 52.037 0.012 0.000 1.344 114 A CB 0.216 19.223 19.000 0.011 0.000 1.566 114 A HN 0.416 nan 8.150 nan 0.000 0.419 115 D N -0.545 119.866 120.400 0.018 0.000 2.417 115 D HA 0.225 4.865 4.640 0.000 0.000 0.207 115 D C 1.173 177.487 176.300 0.023 0.000 1.075 115 D CA 0.074 54.087 54.000 0.022 0.000 0.851 115 D CB -0.188 40.628 40.800 0.026 0.000 0.976 115 D HN 0.441 nan 8.370 nan 0.000 0.505 116 M N 0.200 119.812 119.600 0.020 0.000 2.099 116 M HA 0.188 4.668 4.480 0.000 0.000 0.181 116 M C -0.115 176.196 176.300 0.018 0.000 0.985 116 M CA 0.574 55.886 55.300 0.020 0.000 1.530 116 M CB 0.230 32.841 32.600 0.017 0.000 0.983 116 M HN -0.260 nan 8.290 nan 0.000 0.750 117 T N -0.002 114.562 114.554 0.016 0.000 3.477 117 T HA 0.335 4.685 4.350 0.000 0.000 0.277 117 T C 0.097 174.804 174.700 0.012 0.000 1.090 117 T CA -0.358 61.750 62.100 0.014 0.000 1.635 117 T CB 0.536 69.413 68.868 0.014 0.000 0.817 117 T HN 0.797 nan 8.240 nan 0.000 0.609 118 G N 0.475 109.281 108.800 0.011 0.000 2.853 118 G HA2 0.532 4.492 3.960 0.000 0.000 0.202 118 G HA3 0.532 4.492 3.960 0.000 0.000 0.202 118 G C 1.032 175.937 174.900 0.008 0.000 1.118 118 G CA 0.548 45.653 45.100 0.009 0.000 0.831 118 G HN 0.962 nan 8.290 nan 0.000 0.613 119 A N 0.013 122.837 122.820 0.008 0.000 1.397 119 A HA -0.192 4.128 4.320 0.000 0.000 0.299 119 A C 0.519 178.107 177.584 0.006 0.000 2.079 119 A CA 1.300 53.341 52.037 0.007 0.000 1.087 119 A CB -1.882 17.122 19.000 0.007 0.000 1.467 119 A HN 0.397 nan 8.150 nan 0.000 0.719 120 D N -0.080 120.323 120.400 0.006 0.000 2.398 120 D HA 0.520 5.160 4.640 0.000 0.000 0.247 120 D C 1.189 177.492 176.300 0.005 0.000 1.227 120 D CA 0.235 54.238 54.000 0.005 0.000 0.980 120 D CB 0.110 40.913 40.800 0.005 0.000 1.106 120 D HN 0.486 nan 8.370 nan 0.000 0.493 121 I N 0.419 120.991 120.570 0.004 0.000 3.605 121 I HA -0.083 4.087 4.170 0.000 0.000 0.301 121 I C 0.968 177.088 176.117 0.004 0.000 1.267 121 I CA 0.619 61.921 61.300 0.004 0.000 1.236 121 I CB -0.195 37.807 38.000 0.004 0.000 1.010 121 I HN 0.146 nan 8.210 nan 0.000 0.491 122 E N 0.956 121.159 120.200 0.005 0.000 2.447 122 E HA 0.199 4.549 4.350 0.000 0.000 0.204 122 E C 1.697 178.301 176.600 0.005 0.000 0.977 122 E CA 0.228 56.631 56.400 0.005 0.000 0.950 122 E CB 0.432 30.134 29.700 0.004 0.000 0.975 122 E HN 0.333 nan 8.360 nan 0.000 0.496 123 A N -0.323 122.500 122.820 0.006 0.000 2.465 123 A HA 0.316 4.636 4.320 0.000 0.000 0.255 123 A C 1.365 178.954 177.584 0.007 0.000 1.274 123 A CA 0.055 52.096 52.037 0.007 0.000 0.920 123 A CB -0.043 18.961 19.000 0.007 0.000 1.033 123 A HN 0.109 nan 8.150 nan 0.000 0.516 124 M N -1.475 118.129 119.600 0.007 0.000 3.049 124 M HA 0.027 4.507 4.480 0.000 0.000 0.234 124 M C 2.395 178.699 176.300 0.007 0.000 1.632 124 M CA 1.512 56.816 55.300 0.007 0.000 1.259 124 M CB -0.105 32.499 32.600 0.007 0.000 1.199 124 M HN 0.451 nan 8.290 nan 0.000 0.580 125 T N -0.443 114.114 114.554 0.006 0.000 2.668 125 T HA -0.055 4.295 4.350 0.000 0.000 0.262 125 T C 1.817 176.520 174.700 0.005 0.000 1.045 125 T CA 0.970 63.073 62.100 0.005 0.000 1.152 125 T CB -0.591 68.279 68.868 0.004 0.000 0.864 125 T HN 0.254 nan 8.240 nan 0.000 0.419 126 R N 1.243 121.747 120.500 0.005 0.000 2.303 126 R HA 0.082 4.422 4.340 0.000 0.000 0.225 126 R C 2.600 178.904 176.300 0.006 0.000 1.114 126 R CA 0.996 57.099 56.100 0.005 0.000 1.007 126 R CB -0.442 29.861 30.300 0.005 0.000 0.861 126 R HN 0.378 nan 8.270 nan 0.000 0.471 127 S N 0.456 116.160 115.700 0.007 0.000 2.515 127 S HA 0.021 4.491 4.470 0.000 0.000 0.231 127 S C 1.452 176.057 174.600 0.008 0.000 0.987 127 S CA 0.615 58.820 58.200 0.008 0.000 0.936 127 S CB 0.106 63.312 63.200 0.009 0.000 0.766 127 S HN 0.215 nan 8.310 nan 0.000 0.528 128 I N 0.334 120.908 120.570 0.007 0.000 4.070 128 I HA 0.206 4.376 4.170 0.000 0.000 0.328 128 I C 1.682 177.802 176.117 0.006 0.000 1.298 128 I CA 0.203 61.507 61.300 0.007 0.000 1.173 128 I CB -1.013 36.991 38.000 0.006 0.000 1.051 128 I HN 0.221 nan 8.210 nan 0.000 0.409 129 E N 1.486 121.689 120.200 0.005 0.000 2.285 129 E HA -0.030 4.320 4.350 0.000 0.000 0.194 129 E C 2.169 178.772 176.600 0.005 0.000 0.997 129 E CA 0.934 57.337 56.400 0.004 0.000 0.845 129 E CB 0.081 29.783 29.700 0.004 0.000 0.782 129 E HN 0.517 nan 8.360 nan 0.000 0.491 130 G N 1.131 109.934 108.800 0.006 0.000 2.551 130 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 130 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 130 G C 1.679 176.583 174.900 0.006 0.000 1.137 130 G CA 1.056 46.159 45.100 0.006 0.000 0.798 130 G HN 0.307 nan 8.290 nan 0.000 0.536 131 T N -2.240 112.318 114.554 0.007 0.000 3.148 131 T HA 0.532 4.882 4.350 0.000 0.000 0.253 131 T C 1.949 176.652 174.700 0.006 0.000 1.134 131 T CA 1.068 63.173 62.100 0.007 0.000 1.051 131 T CB 0.485 69.358 68.868 0.008 0.000 0.959 131 T HN 0.211 nan 8.240 nan 0.000 0.525 132 A N 1.942 124.765 122.820 0.005 0.000 1.944 132 A HA 0.364 4.684 4.320 0.000 0.000 0.207 132 A C 2.276 179.862 177.584 0.004 0.000 1.265 132 A CA -0.199 51.841 52.037 0.004 0.000 0.712 132 A CB -0.102 18.900 19.000 0.004 0.000 0.915 132 A HN 0.380 nan 8.150 nan 0.000 0.470 133 R N 0.678 121.180 120.500 0.004 0.000 2.346 133 R HA 0.068 4.408 4.340 0.000 0.000 0.199 133 R C 1.590 177.892 176.300 0.004 0.000 1.015 133 R CA 0.708 56.810 56.100 0.004 0.000 1.058 133 R CB -0.132 30.170 30.300 0.004 0.000 0.921 133 R HN 0.496 nan 8.270 nan 0.000 0.475 134 S N 1.535 117.237 115.700 0.005 0.000 2.317 134 S HA -0.106 4.364 4.470 0.000 0.000 0.212 134 S C 1.946 176.549 174.600 0.004 0.000 1.030 134 S CA 1.162 59.365 58.200 0.005 0.000 0.970 134 S CB -0.084 63.120 63.200 0.006 0.000 0.928 134 S HN 0.417 nan 8.310 nan 0.000 0.451 135 M N 0.821 120.423 119.600 0.004 0.000 2.549 135 M HA 0.213 4.693 4.480 0.000 0.000 0.260 135 M C 0.773 177.075 176.300 0.003 0.000 1.076 135 M CA 1.336 56.639 55.300 0.004 0.000 1.090 135 M CB -0.630 31.972 32.600 0.004 0.000 1.418 135 M HN 0.337 nan 8.290 nan 0.000 0.486 136 G N 2.152 110.954 108.800 0.003 0.000 2.859 136 G HA2 0.025 3.985 3.960 0.000 0.000 0.251 136 G HA3 0.025 3.985 3.960 0.000 0.000 0.251 136 G C -1.003 173.898 174.900 0.002 0.000 0.978 136 G CA -0.515 44.586 45.100 0.003 0.000 1.270 136 G HN 0.436 nan 8.290 nan 0.000 0.601 137 L N -0.107 121.117 121.223 0.003 0.000 2.211 137 L HA 0.930 5.270 4.340 0.000 0.000 0.259 137 L C 1.045 177.916 176.870 0.002 0.000 1.031 137 L CA -1.161 53.681 54.840 0.002 0.000 0.877 137 L CB 1.922 43.982 42.059 0.002 0.000 1.457 137 L HN 0.638 nan 8.230 nan 0.000 0.466 138 V N -1.905 118.010 119.914 0.002 0.000 3.329 138 V HA 0.824 4.944 4.120 0.000 0.000 0.308 138 V C -0.608 175.487 176.094 0.002 0.000 1.375 138 V CA -0.393 61.908 62.300 0.002 0.000 1.015 138 V CB 1.594 33.418 31.823 0.001 0.000 1.155 138 V HN 0.581 nan 8.190 nan 0.000 0.479 139 V N -2.717 117.198 119.914 0.002 0.000 3.156 139 V HA 1.018 5.138 4.120 0.000 0.000 0.310 139 V C -0.808 175.286 176.094 0.001 0.000 1.234 139 V CA -0.452 61.849 62.300 0.002 0.000 1.065 139 V CB 1.641 33.465 31.823 0.002 0.000 1.088 139 V HN 1.357 nan 8.190 nan 0.000 0.451 140 E N 0.201 120.401 120.200 0.001 0.000 2.529 140 E HA 0.234 4.584 4.350 0.000 0.000 0.334 140 E C -0.947 175.653 176.600 0.001 0.000 1.071 140 E CA -0.214 56.187 56.400 0.001 0.000 0.656 140 E CB -0.091 29.609 29.700 0.001 0.000 1.364 140 E HN 0.876 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.401 120.400 0.001 0.000 6.856 141 D HA 0.000 4.640 4.640 0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.001 0.000 0.868 141 D CB 0.000 40.801 40.800 0.001 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683