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 2qba_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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.058 52.037 0.034 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 K N -0.414 120.013 120.400 0.046 0.000 1.956 2 K HA 0.441 4.761 4.320 -0.000 0.000 0.245 2 K C -0.660 175.976 176.600 0.060 0.000 1.015 2 K CA -0.792 55.523 56.287 0.046 0.000 0.864 2 K CB 0.918 33.443 32.500 0.042 0.000 1.570 2 K HN 0.136 nan 8.250 nan 0.000 0.577 3 K N 2.438 122.875 120.400 0.062 0.000 2.307 3 K HA 0.060 4.380 4.320 -0.000 0.000 0.285 3 K C -0.516 176.145 176.600 0.103 0.000 1.073 3 K CA -0.055 56.273 56.287 0.069 0.000 0.996 3 K CB 0.235 32.773 32.500 0.063 0.000 0.994 3 K HN 0.356 nan 8.250 nan 0.000 0.452 4 V N 5.267 125.243 119.914 0.103 0.000 2.450 4 V HA -0.021 4.099 4.120 -0.000 0.000 0.281 4 V C -0.105 176.052 176.094 0.106 0.000 1.019 4 V CA 0.438 62.825 62.300 0.144 0.000 1.062 4 V CB 0.787 32.654 31.823 0.072 0.000 0.979 4 V HN 0.921 nan 8.190 nan 0.000 0.477 5 Q N 5.401 125.313 119.800 0.187 0.000 2.333 5 Q HA 0.730 5.070 4.340 -0.000 0.000 0.266 5 Q C -0.061 175.963 176.000 0.041 0.000 1.053 5 Q CA -0.549 55.331 55.803 0.128 0.000 0.890 5 Q CB 1.910 30.757 28.738 0.181 0.000 1.337 5 Q HN 0.915 nan 8.270 nan 0.000 0.474 6 A N 2.405 125.228 122.820 0.006 0.000 2.496 6 A HA 0.312 4.632 4.320 -0.000 0.000 0.278 6 A C -1.208 176.369 177.584 -0.011 0.000 1.137 6 A CA 0.280 52.276 52.037 -0.069 0.000 0.805 6 A CB -1.012 17.968 19.000 -0.032 0.000 1.077 6 A HN 0.545 nan 8.150 nan 0.000 0.513 7 Y N -0.016 120.242 120.300 -0.071 0.000 2.638 7 Y HA 0.665 5.215 4.550 -0.000 0.000 0.335 7 Y C -0.729 175.106 175.900 -0.109 0.000 1.155 7 Y CA -1.715 56.323 58.100 -0.104 0.000 1.046 7 Y CB 0.844 39.251 38.460 -0.088 0.000 1.303 7 Y HN 0.818 nan 8.280 nan 0.000 0.460 8 V N 0.272 120.290 119.914 0.173 0.000 2.680 8 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 8 V C -1.006 175.144 176.094 0.092 0.000 1.052 8 V CA -1.175 61.155 62.300 0.050 0.000 0.908 8 V CB 1.447 33.204 31.823 -0.109 0.000 1.001 8 V HN 1.027 nan 8.190 nan 0.000 0.431 9 K N 4.674 125.123 120.400 0.080 0.000 2.259 9 K HA 0.932 5.252 4.320 -0.000 0.000 0.252 9 K C -1.368 175.220 176.600 -0.021 0.000 0.936 9 K CA -0.853 55.461 56.287 0.046 0.000 0.810 9 K CB 2.117 34.686 32.500 0.115 0.000 1.143 9 K HN 0.927 nan 8.250 nan 0.000 0.427 10 L N -1.712 119.485 121.223 -0.043 0.000 2.724 10 L HA 0.301 4.641 4.340 -0.000 0.000 0.258 10 L C -1.577 175.264 176.870 -0.047 0.000 0.967 10 L CA -0.930 53.878 54.840 -0.055 0.000 0.891 10 L CB 1.657 43.659 42.059 -0.095 0.000 1.456 10 L HN 0.793 nan 8.230 nan 0.000 0.416 11 Q N 1.469 121.250 119.800 -0.032 0.000 2.400 11 Q HA 0.743 5.083 4.340 -0.000 0.000 0.255 11 Q C -0.671 175.312 176.000 -0.029 0.000 1.008 11 Q CA -0.839 54.957 55.803 -0.011 0.000 0.841 11 Q CB 1.977 30.724 28.738 0.014 0.000 1.220 11 Q HN 0.776 nan 8.270 nan 0.000 0.474 12 V N -0.239 119.635 119.914 -0.066 0.000 2.769 12 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 12 V C 0.464 176.601 176.094 0.072 0.000 1.058 12 V CA -0.803 61.456 62.300 -0.068 0.000 0.952 12 V CB 1.130 32.805 31.823 -0.247 0.000 1.019 12 V HN 0.923 nan 8.190 nan 0.000 0.445 13 A N 2.503 125.375 122.820 0.085 0.000 2.567 13 A HA 0.552 4.872 4.320 -0.000 0.000 0.236 13 A C 1.622 179.348 177.584 0.237 0.000 1.088 13 A CA 0.633 52.745 52.037 0.124 0.000 0.776 13 A CB -0.397 18.649 19.000 0.077 0.000 1.033 13 A HN 2.045 nan 8.150 nan 0.000 0.513 14 A N 1.313 124.222 122.820 0.148 0.000 1.830 14 A HA 0.261 4.581 4.320 -0.000 0.000 0.214 14 A C 1.626 179.236 177.584 0.043 0.000 1.218 14 A CA 1.686 53.776 52.037 0.088 0.000 0.628 14 A CB -1.227 17.786 19.000 0.022 0.000 0.860 14 A HN 1.905 nan 8.150 nan 0.000 0.454 15 G N -0.664 108.145 108.800 0.015 0.000 3.727 15 G HA2 0.517 4.477 3.960 -0.000 0.000 0.301 15 G HA3 0.517 4.477 3.960 -0.000 0.000 0.301 15 G C -0.499 174.418 174.900 0.029 0.000 1.128 15 G CA 0.070 45.166 45.100 -0.006 0.000 1.545 15 G HN 0.554 nan 8.290 nan 0.000 0.555 16 M N 1.333 120.976 119.600 0.072 0.000 2.439 16 M HA 0.520 5.000 4.480 -0.000 0.000 0.281 16 M C -1.818 174.520 176.300 0.064 0.000 1.011 16 M CA -0.249 55.084 55.300 0.054 0.000 0.869 16 M CB 1.230 33.853 32.600 0.038 0.000 1.922 16 M HN 0.785 nan 8.290 nan 0.000 0.530 17 A N 3.131 125.969 122.820 0.030 0.000 2.511 17 A HA 0.770 5.090 4.320 -0.000 0.000 0.293 17 A C -0.079 177.505 177.584 0.000 0.000 1.098 17 A CA 0.355 52.393 52.037 0.001 0.000 0.643 17 A CB 1.279 20.255 19.000 -0.039 0.000 1.302 17 A HN 1.553 nan 8.150 nan 0.000 0.446 18 N N -2.096 116.604 118.700 -0.000 0.000 2.940 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 18 N C -2.256 173.256 175.510 0.004 0.000 1.042 18 N CA 1.285 54.340 53.050 0.009 0.000 1.014 18 N CB -1.487 37.008 38.487 0.013 0.000 0.981 18 N HN 0.702 nan 8.380 nan 0.000 0.565 19 P HA 0.105 nan 4.420 nan 0.000 0.268 19 P C 0.647 177.941 177.300 -0.009 0.000 1.205 19 P CA 0.294 63.392 63.100 -0.003 0.000 0.771 19 P CB 1.593 33.291 31.700 -0.004 0.000 0.858 20 S N 3.813 119.508 115.700 -0.008 0.000 2.351 20 S HA -0.087 4.383 4.470 -0.000 0.000 0.220 20 S C -0.748 173.841 174.600 -0.018 0.000 1.035 20 S CA 1.823 60.015 58.200 -0.013 0.000 1.031 20 S CB -1.660 61.534 63.200 -0.010 0.000 0.928 20 S HN 0.366 nan 8.310 nan 0.000 0.433 21 P HA -0.038 nan 4.420 nan 0.000 0.213 21 P C -1.415 175.871 177.300 -0.022 0.000 1.170 21 P CA 1.890 64.979 63.100 -0.018 0.000 0.902 21 P CB -0.981 30.711 31.700 -0.013 0.000 0.789 22 P HA -0.124 nan 4.420 nan 0.000 0.211 22 P C 1.366 178.643 177.300 -0.038 0.000 1.179 22 P CA 1.449 64.534 63.100 -0.026 0.000 0.910 22 P CB -0.535 31.153 31.700 -0.020 0.000 0.785 23 V N -5.268 114.624 119.914 -0.038 0.000 6.292 23 V HA 0.670 4.790 4.120 -0.000 0.000 0.171 23 V C 1.659 177.722 176.094 -0.051 0.000 1.422 23 V CA 0.250 62.518 62.300 -0.052 0.000 1.121 23 V CB -0.979 30.822 31.823 -0.036 0.000 2.044 23 V HN 0.402 nan 8.190 nan 0.000 0.328 24 G N 0.691 109.464 108.800 -0.044 0.000 2.704 24 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.344 24 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.344 24 G C -0.628 174.238 174.900 -0.056 0.000 1.200 24 G CA 1.199 46.275 45.100 -0.040 0.000 0.962 24 G HN 0.669 nan 8.290 nan 0.000 0.552 25 P HA -0.062 nan 4.420 nan 0.000 0.217 25 P C 2.210 179.472 177.300 -0.062 0.000 1.148 25 P CA 3.141 66.213 63.100 -0.046 0.000 0.834 25 P CB -0.402 31.277 31.700 -0.035 0.000 0.783 26 A N 0.247 123.024 122.820 -0.071 0.000 1.852 26 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 26 A C 2.075 179.591 177.584 -0.113 0.000 1.215 26 A CA 2.459 54.444 52.037 -0.086 0.000 0.641 26 A CB -1.770 17.174 19.000 -0.093 0.000 0.838 26 A HN 0.328 nan 8.150 nan 0.000 0.450 27 L N -3.001 118.129 121.223 -0.156 0.000 2.529 27 L HA 0.365 4.705 4.340 -0.000 0.000 0.223 27 L C 2.095 178.865 176.870 -0.166 0.000 1.113 27 L CA 0.924 55.641 54.840 -0.205 0.000 0.861 27 L CB -0.817 41.031 42.059 -0.351 0.000 1.012 27 L HN 0.269 nan 8.230 nan 0.000 0.461 28 G N 0.249 108.976 108.800 -0.121 0.000 2.432 28 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.219 28 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.219 28 G C 1.492 176.356 174.900 -0.060 0.000 1.135 28 G CA 0.436 45.489 45.100 -0.079 0.000 0.767 28 G HN 0.381 nan 8.290 nan 0.000 0.550 29 Q N 0.180 119.942 119.800 -0.063 0.000 2.124 29 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 29 Q C 2.567 178.539 176.000 -0.047 0.000 0.977 29 Q CA 0.895 56.669 55.803 -0.048 0.000 0.850 29 Q CB -0.400 28.307 28.738 -0.050 0.000 0.901 29 Q HN 0.457 nan 8.270 nan 0.000 0.429 30 Q N -0.612 119.148 119.800 -0.066 0.000 2.364 30 Q HA -0.029 4.311 4.340 -0.000 0.000 0.207 30 Q C 0.845 176.826 176.000 -0.033 0.000 0.970 30 Q CA 1.169 56.936 55.803 -0.059 0.000 0.888 30 Q CB 0.110 28.793 28.738 -0.091 0.000 0.951 30 Q HN 0.624 nan 8.270 nan 0.000 0.469 31 G N 0.025 108.807 108.800 -0.029 0.000 2.141 31 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.195 31 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.195 31 G C 0.071 174.989 174.900 0.030 0.000 1.012 31 G CA 0.108 45.212 45.100 0.006 0.000 0.696 31 G HN 0.166 nan 8.290 nan 0.000 0.508 32 V N 0.841 120.739 119.914 -0.027 0.000 2.881 32 V HA 0.265 4.385 4.120 -0.000 0.000 0.303 32 V C 0.682 176.815 176.094 0.066 0.000 1.070 32 V CA -0.565 61.711 62.300 -0.040 0.000 1.074 32 V CB 1.248 32.853 31.823 -0.364 0.000 1.012 32 V HN 0.369 nan 8.190 nan 0.000 0.482 33 N N 3.906 122.796 118.700 0.316 0.000 2.719 33 N HA 0.199 4.939 4.740 -0.000 0.000 0.243 33 N C 1.026 176.691 175.510 0.259 0.000 1.104 33 N CA -0.332 52.907 53.050 0.315 0.000 0.981 33 N CB 1.008 39.727 38.487 0.387 0.000 1.290 33 N HN 0.487 nan 8.380 nan 0.000 0.513 34 I N 1.038 121.670 120.570 0.103 0.000 2.113 34 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 34 I C 2.436 178.641 176.117 0.146 0.000 1.064 34 I CA 1.357 62.710 61.300 0.089 0.000 1.320 34 I CB -0.625 37.398 38.000 0.038 0.000 1.028 34 I HN 0.467 nan 8.210 nan 0.000 0.406 35 M N 0.768 120.442 119.600 0.123 0.000 2.082 35 M HA -0.266 4.214 4.480 -0.000 0.000 0.258 35 M C 2.227 178.613 176.300 0.143 0.000 1.069 35 M CA 2.000 57.364 55.300 0.107 0.000 1.102 35 M CB -0.828 31.822 32.600 0.084 0.000 1.336 35 M HN 0.369 nan 8.290 nan 0.000 0.404 36 E N -1.030 119.298 120.200 0.215 0.000 2.047 36 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 36 E C 1.988 178.791 176.600 0.339 0.000 0.987 36 E CA 1.351 57.900 56.400 0.248 0.000 0.799 36 E CB -0.375 29.469 29.700 0.241 0.000 0.752 36 E HN 0.465 nan 8.360 nan 0.000 0.449 37 F N 1.957 122.089 119.950 0.302 0.000 2.075 37 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 37 F C 2.640 178.450 175.800 0.017 0.000 1.113 37 F CA 1.632 59.695 58.000 0.105 0.000 1.218 37 F CB -0.962 37.885 39.000 -0.256 0.000 0.984 37 F HN 0.388 nan 8.300 nan 0.000 0.472 38 C N 0.596 119.850 119.300 -0.076 0.000 2.398 38 C HA -0.231 4.229 4.460 -0.000 0.000 0.276 38 C C 2.693 177.630 174.990 -0.089 0.000 1.222 38 C CA 1.591 60.524 59.018 -0.142 0.000 1.746 38 C CB -1.763 25.969 27.740 -0.014 0.000 2.039 38 C HN 0.614 nan 8.230 nan 0.000 0.470 39 K N 1.469 121.862 120.400 -0.012 0.000 2.167 39 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 39 K C 2.328 178.942 176.600 0.023 0.000 1.052 39 K CA 1.191 57.485 56.287 0.011 0.000 0.956 39 K CB -0.345 32.178 32.500 0.038 0.000 0.735 39 K HN 0.561 nan 8.250 nan 0.000 0.451 40 A N 0.759 123.614 122.820 0.060 0.000 1.897 40 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 40 A C 1.922 179.622 177.584 0.194 0.000 1.181 40 A CA 1.000 53.144 52.037 0.179 0.000 0.620 40 A CB -0.700 18.514 19.000 0.357 0.000 0.821 40 A HN 0.464 nan 8.150 nan 0.000 0.443 41 F N 1.804 121.582 119.950 -0.286 0.000 2.014 41 F HA -0.195 4.332 4.527 -0.000 0.000 0.295 41 F C 2.041 177.777 175.800 -0.107 0.000 1.145 41 F CA 2.128 59.940 58.000 -0.313 0.000 1.178 41 F CB -0.499 37.892 39.000 -1.016 0.000 0.972 41 F HN 0.217 nan 8.300 nan 0.000 0.476 42 N N 1.065 119.636 118.700 -0.214 0.000 2.247 42 N HA -0.233 4.507 4.740 -0.000 0.000 0.189 42 N C 1.933 177.326 175.510 -0.194 0.000 1.009 42 N CA 1.302 54.211 53.050 -0.235 0.000 0.872 42 N CB -0.832 37.616 38.487 -0.065 0.000 0.980 42 N HN 0.477 nan 8.380 nan 0.000 0.436 43 A N 1.429 124.182 122.820 -0.111 0.000 1.849 43 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 43 A C 2.209 179.739 177.584 -0.090 0.000 1.202 43 A CA 1.872 53.872 52.037 -0.062 0.000 0.629 43 A CB -0.554 18.447 19.000 0.001 0.000 0.834 43 A HN 0.311 nan 8.150 nan 0.000 0.447 44 K N -1.373 118.966 120.400 -0.101 0.000 2.305 44 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 44 K C 1.781 178.272 176.600 -0.182 0.000 1.047 44 K CA 1.228 57.450 56.287 -0.109 0.000 0.976 44 K CB -0.132 32.324 32.500 -0.073 0.000 0.765 44 K HN 0.471 nan 8.250 nan 0.000 0.474 45 T N 1.691 116.040 114.554 -0.342 0.000 2.788 45 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 45 T C 1.033 175.601 174.700 -0.219 0.000 1.044 45 T CA 1.386 63.242 62.100 -0.407 0.000 1.139 45 T CB -0.210 68.167 68.868 -0.818 0.000 0.867 45 T HN 0.303 nan 8.240 nan 0.000 0.454 46 D N 0.895 121.191 120.400 -0.174 0.000 2.117 46 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 46 D C 2.373 178.627 176.300 -0.077 0.000 0.987 46 D CA 1.134 55.072 54.000 -0.102 0.000 0.829 46 D CB -0.340 40.412 40.800 -0.079 0.000 0.961 46 D HN 0.328 nan 8.370 nan 0.000 0.460 47 S N 0.110 115.764 115.700 -0.077 0.000 2.355 47 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 47 S C 2.228 176.796 174.600 -0.052 0.000 1.031 47 S CA 0.520 58.687 58.200 -0.056 0.000 0.993 47 S CB -0.241 62.928 63.200 -0.051 0.000 0.859 47 S HN 0.147 nan 8.310 nan 0.000 0.453 48 I N 1.410 121.941 120.570 -0.066 0.000 2.091 48 I HA -0.132 4.038 4.170 -0.000 0.000 0.239 48 I C 0.572 176.666 176.117 -0.039 0.000 1.061 48 I CA 1.434 62.703 61.300 -0.051 0.000 1.317 48 I CB -0.245 37.719 38.000 -0.060 0.000 1.031 48 I HN 0.569 nan 8.210 nan 0.000 0.401 49 E N 0.078 120.250 120.200 -0.048 0.000 2.935 49 E HA 0.298 4.648 4.350 -0.000 0.000 0.321 49 E C -1.426 175.154 176.600 -0.033 0.000 1.070 49 E CA -0.786 55.596 56.400 -0.030 0.000 0.882 49 E CB 0.817 30.509 29.700 -0.013 0.000 1.224 49 E HN 0.045 nan 8.360 nan 0.000 0.445 50 K N 0.573 120.958 120.400 -0.025 0.000 2.156 50 K HA 0.663 4.983 4.320 -0.000 0.000 0.250 50 K C 0.723 177.321 176.600 -0.002 0.000 0.955 50 K CA -0.238 56.037 56.287 -0.019 0.000 0.855 50 K CB 1.694 34.180 32.500 -0.023 0.000 1.101 50 K HN 0.895 nan 8.250 nan 0.000 0.434 51 G N 0.820 109.624 108.800 0.008 0.000 2.225 51 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 51 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 51 G C -0.467 174.446 174.900 0.021 0.000 0.988 51 G CA -0.222 44.886 45.100 0.014 0.000 0.625 51 G HN 0.311 nan 8.290 nan 0.000 0.527 52 L N 1.622 122.861 121.223 0.027 0.000 2.319 52 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 52 L C -2.250 174.655 176.870 0.059 0.000 1.005 52 L CA -2.012 52.849 54.840 0.035 0.000 0.828 52 L CB 1.738 43.815 42.059 0.029 0.000 1.227 52 L HN -0.189 nan 8.230 nan 0.000 0.415 53 P HA 0.150 nan 4.420 nan 0.000 0.261 53 P C -0.672 176.688 177.300 0.100 0.000 1.203 53 P CA 0.476 63.625 63.100 0.082 0.000 0.767 53 P CB 0.225 31.958 31.700 0.054 0.000 0.785 54 I N 6.705 127.373 120.570 0.164 0.000 2.362 54 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 54 I C -2.063 174.166 176.117 0.187 0.000 0.994 54 I CA -2.833 58.577 61.300 0.184 0.000 1.158 54 I CB 2.258 40.400 38.000 0.236 0.000 1.315 54 I HN 0.123 nan 8.210 nan 0.000 0.451 55 P HA 0.114 nan 4.420 nan 0.000 0.282 55 P C -0.767 176.605 177.300 0.120 0.000 1.262 55 P CA -0.032 63.119 63.100 0.084 0.000 0.773 55 P CB 2.118 33.852 31.700 0.058 0.000 0.879 56 V N 4.861 124.833 119.914 0.096 0.000 2.769 56 V HA 0.362 4.482 4.120 -0.000 0.000 0.312 56 V C -0.692 175.441 176.094 0.065 0.000 1.061 56 V CA -0.941 61.458 62.300 0.166 0.000 0.931 56 V CB 2.536 34.542 31.823 0.305 0.000 1.010 56 V HN 0.209 nan 8.190 nan 0.000 0.433 57 V N 7.655 127.606 119.914 0.062 0.000 2.294 57 V HA 0.423 4.543 4.120 -0.000 0.000 0.272 57 V C -0.167 175.890 176.094 -0.061 0.000 1.027 57 V CA -0.416 61.842 62.300 -0.070 0.000 0.823 57 V CB 0.865 32.551 31.823 -0.229 0.000 1.030 57 V HN 0.679 nan 8.190 nan 0.000 0.457 58 I N 4.223 124.715 120.570 -0.129 0.000 2.396 58 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 58 I C 0.842 176.897 176.117 -0.103 0.000 1.056 58 I CA 0.808 61.989 61.300 -0.199 0.000 1.365 58 I CB 1.169 38.797 38.000 -0.621 0.000 1.407 58 I HN 0.482 nan 8.210 nan 0.000 0.509 59 T N 6.169 120.687 114.554 -0.061 0.000 2.821 59 T HA 0.453 4.803 4.350 -0.000 0.000 0.307 59 T C -0.007 174.516 174.700 -0.294 0.000 1.034 59 T CA -0.482 61.556 62.100 -0.104 0.000 0.953 59 T CB 0.623 69.411 68.868 -0.134 0.000 0.968 59 T HN 0.175 nan 8.240 nan 0.000 0.462 60 V N 4.356 124.146 119.914 -0.207 0.000 2.686 60 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 60 V C -0.507 175.426 176.094 -0.270 0.000 1.057 60 V CA -0.665 61.517 62.300 -0.197 0.000 1.012 60 V CB 0.501 32.294 31.823 -0.050 0.000 1.006 60 V HN 0.696 nan 8.190 nan 0.000 0.477 61 Y N 1.246 121.617 120.300 0.117 0.000 2.618 61 Y HA 0.600 5.150 4.550 -0.000 0.000 0.326 61 Y C 1.385 177.320 175.900 0.059 0.000 1.168 61 Y CA -0.406 57.741 58.100 0.078 0.000 1.269 61 Y CB 0.801 39.299 38.460 0.063 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.336 122.626 122.820 0.236 0.000 2.019 62 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 62 A C 1.048 178.701 177.584 0.115 0.000 1.164 62 A CA 1.718 53.832 52.037 0.129 0.000 0.644 62 A CB -0.680 18.375 19.000 0.092 0.000 0.805 62 A HN 0.777 nan 8.150 nan 0.000 0.449 63 D N 0.042 120.529 120.400 0.144 0.000 2.344 63 D HA 0.082 4.722 4.640 -0.000 0.000 0.242 63 D C 0.714 177.090 176.300 0.126 0.000 1.159 63 D CA 0.681 54.746 54.000 0.108 0.000 0.859 63 D CB -0.194 40.658 40.800 0.087 0.000 0.925 63 D HN 0.576 nan 8.370 nan 0.000 0.510 64 R N -0.993 119.589 120.500 0.136 0.000 3.973 64 R HA -0.243 4.097 4.340 -0.000 0.000 0.322 64 R C 0.273 176.683 176.300 0.182 0.000 1.238 64 R CA 1.041 57.220 56.100 0.131 0.000 0.937 64 R CB -3.002 27.355 30.300 0.095 0.000 1.340 64 R HN 0.138 nan 8.270 nan 0.000 0.552 65 S N -0.666 115.155 115.700 0.202 0.000 2.652 65 S HA 0.798 5.268 4.470 -0.000 0.000 0.267 65 S C -0.026 174.702 174.600 0.213 0.000 1.201 65 S CA -0.071 58.221 58.200 0.153 0.000 0.996 65 S CB 0.367 63.670 63.200 0.172 0.000 1.054 65 S HN 0.766 nan 8.310 nan 0.000 0.561 66 F N -1.731 118.290 119.950 0.118 0.000 2.807 66 F HA 0.673 5.200 4.527 -0.000 0.000 0.316 66 F C -0.690 175.188 175.800 0.130 0.000 1.162 66 F CA -0.787 57.167 58.000 -0.076 0.000 0.910 66 F CB 1.197 40.127 39.000 -0.116 0.000 1.314 66 F HN 0.577 nan 8.300 nan 0.000 0.454 67 T N 0.856 115.644 114.554 0.389 0.000 2.865 67 T HA 0.869 5.219 4.350 -0.000 0.000 0.294 67 T C -2.100 172.940 174.700 0.567 0.000 1.119 67 T CA -0.566 61.808 62.100 0.457 0.000 1.007 67 T CB 1.536 70.562 68.868 0.262 0.000 1.225 67 T HN 1.311 nan 8.240 nan 0.000 0.515 68 F N -0.033 120.039 119.950 0.204 0.000 2.672 68 F HA 0.726 5.253 4.527 0.000 0.000 0.311 68 F C -1.854 174.033 175.800 0.144 0.000 1.113 68 F CA -1.334 56.762 58.000 0.159 0.000 0.996 68 F CB 0.517 39.695 39.000 0.296 0.000 1.286 68 F HN 0.316 nan 8.300 nan 0.000 0.441 69 V N 1.951 121.935 119.914 0.117 0.000 2.370 69 V HA 0.491 4.611 4.120 -0.000 0.000 0.283 69 V C -0.186 175.989 176.094 0.135 0.000 1.023 69 V CA -0.503 61.817 62.300 0.032 0.000 0.857 69 V CB 1.572 33.392 31.823 -0.005 0.000 0.985 69 V HN 0.916 nan 8.190 nan 0.000 0.443 70 T N 6.353 120.984 114.554 0.129 0.000 2.727 70 T HA 0.342 4.692 4.350 -0.000 0.000 0.298 70 T C 0.225 174.989 174.700 0.106 0.000 0.942 70 T CA -0.310 61.907 62.100 0.194 0.000 0.997 70 T CB 0.392 69.374 68.868 0.190 0.000 0.917 70 T HN 0.577 nan 8.240 nan 0.000 0.487 71 K N 1.450 121.914 120.400 0.107 0.000 2.632 71 K HA 0.529 4.849 4.320 -0.000 0.000 0.267 71 K C 0.967 177.608 176.600 0.067 0.000 1.028 71 K CA -0.895 55.431 56.287 0.066 0.000 1.045 71 K CB 0.392 32.923 32.500 0.052 0.000 1.400 71 K HN 0.611 nan 8.250 nan 0.000 0.522 72 T N 0.060 114.642 114.554 0.048 0.000 2.899 72 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 72 T C -2.322 172.408 174.700 0.050 0.000 1.004 72 T CA -1.772 60.354 62.100 0.043 0.000 1.043 72 T CB 0.976 69.862 68.868 0.029 0.000 1.013 72 T HN 0.271 nan 8.240 nan 0.000 0.518 73 P HA 0.252 nan 4.420 nan 0.000 0.269 73 P C -2.633 174.689 177.300 0.037 0.000 1.215 73 P CA -1.325 61.804 63.100 0.049 0.000 0.780 73 P CB -0.766 30.960 31.700 0.044 0.000 0.898 74 P HA -0.089 nan 4.420 nan 0.000 0.267 74 P C 0.807 178.121 177.300 0.022 0.000 1.195 74 P CA 0.501 63.617 63.100 0.027 0.000 0.773 74 P CB 0.094 31.810 31.700 0.025 0.000 0.837 75 A N 2.591 125.422 122.820 0.019 0.000 2.014 75 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 75 A C 2.059 179.652 177.584 0.014 0.000 1.163 75 A CA 1.785 53.831 52.037 0.016 0.000 0.652 75 A CB -1.419 17.589 19.000 0.014 0.000 0.808 75 A HN 0.549 nan 8.150 nan 0.000 0.449 76 A N 0.108 122.936 122.820 0.014 0.000 1.898 76 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 76 A C 2.313 179.905 177.584 0.013 0.000 1.181 76 A CA 2.000 54.044 52.037 0.012 0.000 0.620 76 A CB -1.168 17.839 19.000 0.012 0.000 0.819 76 A HN 1.089 nan 8.150 nan 0.000 0.442 77 V N -1.867 118.057 119.914 0.016 0.000 2.427 77 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 77 V C 2.244 178.347 176.094 0.016 0.000 1.051 77 V CA 1.824 64.135 62.300 0.017 0.000 1.048 77 V CB -0.994 30.843 31.823 0.022 0.000 0.666 77 V HN 0.429 nan 8.190 nan 0.000 0.456 78 L N -0.558 120.674 121.223 0.016 0.000 2.141 78 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 78 L C 2.657 179.534 176.870 0.012 0.000 1.094 78 L CA 1.401 56.249 54.840 0.014 0.000 0.763 78 L CB -0.414 41.654 42.059 0.015 0.000 0.908 78 L HN 0.319 nan 8.230 nan 0.000 0.437 79 L N -0.635 120.594 121.223 0.011 0.000 2.179 79 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 79 L C 2.545 179.420 176.870 0.008 0.000 1.096 79 L CA 0.991 55.836 54.840 0.009 0.000 0.779 79 L CB -0.317 41.747 42.059 0.008 0.000 0.922 79 L HN 0.205 nan 8.230 nan 0.000 0.443 80 K N 0.884 121.289 120.400 0.009 0.000 2.057 80 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 80 K C 2.133 178.738 176.600 0.008 0.000 1.049 80 K CA 1.754 58.046 56.287 0.008 0.000 0.931 80 K CB -0.061 32.444 32.500 0.009 0.000 0.714 80 K HN 0.370 nan 8.250 nan 0.000 0.440 81 K N 0.591 120.996 120.400 0.009 0.000 2.062 81 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 81 K C 2.177 178.782 176.600 0.007 0.000 1.051 81 K CA 1.267 57.559 56.287 0.008 0.000 0.941 81 K CB -0.246 32.260 32.500 0.010 0.000 0.719 81 K HN 0.008 nan 8.250 nan 0.000 0.440 82 A N 1.551 124.375 122.820 0.007 0.000 1.933 82 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 82 A C 2.435 180.022 177.584 0.005 0.000 1.175 82 A CA 1.665 53.705 52.037 0.006 0.000 0.628 82 A CB -0.793 18.211 19.000 0.007 0.000 0.814 82 A HN 0.498 nan 8.150 nan 0.000 0.444 83 A N -2.102 120.721 122.820 0.006 0.000 2.123 83 A HA 0.390 4.710 4.320 -0.000 0.000 0.214 83 A C 1.947 179.533 177.584 0.005 0.000 1.152 83 A CA 1.326 53.366 52.037 0.005 0.000 0.728 83 A CB -0.805 18.198 19.000 0.005 0.000 0.814 83 A HN 1.891 nan 8.150 nan 0.000 0.464 84 G N -0.490 108.313 108.800 0.005 0.000 2.143 84 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.249 84 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.249 84 G C 0.288 175.191 174.900 0.005 0.000 0.981 84 G CA 0.423 45.525 45.100 0.005 0.000 0.665 84 G HN 1.277 nan 8.290 nan 0.000 0.528 85 I N -3.476 117.097 120.570 0.005 0.000 2.918 85 I HA 0.740 4.910 4.170 -0.000 0.000 0.316 85 I C 1.156 177.276 176.117 0.005 0.000 1.001 85 I CA -1.188 60.115 61.300 0.005 0.000 1.142 85 I CB 1.071 39.073 38.000 0.005 0.000 1.356 85 I HN -0.104 nan 8.210 nan 0.000 0.524 86 K N 1.212 121.615 120.400 0.005 0.000 2.214 86 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 86 K C 0.406 177.010 176.600 0.006 0.000 1.049 86 K CA 0.431 56.721 56.287 0.006 0.000 0.978 86 K CB 0.308 32.811 32.500 0.005 0.000 0.842 86 K HN 0.686 nan 8.250 nan 0.000 0.474 87 S N -0.612 115.091 115.700 0.005 0.000 2.745 87 S HA 0.502 4.972 4.470 -0.000 0.000 0.306 87 S C 0.186 174.789 174.600 0.004 0.000 1.137 87 S CA -0.859 57.343 58.200 0.005 0.000 0.900 87 S CB 1.666 64.868 63.200 0.004 0.000 1.176 87 S HN 0.322 nan 8.310 nan 0.000 0.520 88 G N 0.498 109.300 108.800 0.004 0.000 2.468 88 G HA2 0.280 4.240 3.960 -0.000 0.000 0.264 88 G HA3 0.280 4.240 3.960 -0.000 0.000 0.264 88 G C 0.998 175.900 174.900 0.003 0.000 1.460 88 G CA 0.356 45.458 45.100 0.004 0.000 1.060 88 G HN 0.589 nan 8.290 nan 0.000 0.543 89 S N -2.066 113.636 115.700 0.003 0.000 2.456 89 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 89 S C 2.048 176.649 174.600 0.002 0.000 1.035 89 S CA 1.353 59.555 58.200 0.003 0.000 0.940 89 S CB -0.526 62.676 63.200 0.003 0.000 0.799 89 S HN 2.097 nan 8.310 nan 0.000 0.508 90 G N 1.814 110.615 108.800 0.002 0.000 2.417 90 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.233 90 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.233 90 G C 0.315 175.216 174.900 0.001 0.000 1.103 90 G CA 0.575 45.676 45.100 0.001 0.000 0.647 90 G HN 0.811 nan 8.290 nan 0.000 0.512 91 K N 0.257 120.658 120.400 0.001 0.000 3.146 91 K HA 0.551 4.871 4.320 -0.000 0.000 0.168 91 K C -3.037 173.564 176.600 0.002 0.000 1.075 91 K CA -1.805 54.483 56.287 0.001 0.000 0.843 91 K CB 2.035 34.536 32.500 0.001 0.000 1.002 91 K HN 0.179 nan 8.250 nan 0.000 0.597 92 P HA -0.130 nan 4.420 nan 0.000 0.265 92 P C -0.224 177.077 177.300 0.002 0.000 1.167 92 P CA 0.855 63.956 63.100 0.002 0.000 0.760 92 P CB 0.268 31.969 31.700 0.002 0.000 0.783 93 N N -0.259 118.442 118.700 0.002 0.000 2.624 93 N HA -0.318 4.422 4.740 -0.000 0.000 0.222 93 N C 1.071 176.582 175.510 0.002 0.000 0.908 93 N CA 1.850 54.901 53.050 0.002 0.000 1.919 93 N CB -1.041 37.448 38.487 0.002 0.000 0.893 93 N HN 0.482 nan 8.380 nan 0.000 0.549 94 K N 0.401 120.802 120.400 0.002 0.000 1.984 94 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 94 K C 0.306 176.907 176.600 0.001 0.000 1.046 94 K CA 1.445 57.733 56.287 0.001 0.000 0.934 94 K CB -0.101 32.399 32.500 0.001 0.000 0.717 94 K HN 0.239 nan 8.250 nan 0.000 0.438 95 D N 0.394 120.795 120.400 0.002 0.000 2.593 95 D HA 0.171 4.811 4.640 -0.000 0.000 0.251 95 D C -1.573 174.728 176.300 0.002 0.000 1.140 95 D CA -0.690 53.311 54.000 0.002 0.000 0.855 95 D CB 1.071 41.871 40.800 0.001 0.000 1.267 95 D HN -0.285 nan 8.370 nan 0.000 0.532 96 K N 2.597 122.998 120.400 0.002 0.000 2.276 96 K HA 0.276 4.596 4.320 -0.000 0.000 0.285 96 K C 0.692 177.293 176.600 0.002 0.000 1.062 96 K CA -0.456 55.832 56.287 0.002 0.000 0.918 96 K CB 1.586 34.088 32.500 0.002 0.000 1.055 96 K HN 0.236 nan 8.250 nan 0.000 0.477 97 V N 1.122 121.038 119.914 0.003 0.000 2.725 97 V HA 0.191 4.311 4.120 -0.000 0.000 0.247 97 V C 0.964 177.060 176.094 0.003 0.000 1.058 97 V CA 1.294 63.595 62.300 0.003 0.000 1.080 97 V CB 0.038 31.863 31.823 0.003 0.000 0.713 97 V HN 0.877 nan 8.190 nan 0.000 0.465 98 G N -0.005 108.797 108.800 0.003 0.000 2.645 98 G HA2 0.634 4.594 3.960 -0.000 0.000 0.292 98 G HA3 0.634 4.594 3.960 -0.000 0.000 0.292 98 G C -1.546 173.356 174.900 0.003 0.000 1.415 98 G CA -0.653 44.449 45.100 0.003 0.000 0.785 98 G HN 0.287 nan 8.290 nan 0.000 0.483 99 K N -1.323 119.079 120.400 0.003 0.000 2.512 99 K HA 0.811 5.131 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 -0.991 55.298 56.287 0.003 0.000 0.851 99 K CB 2.575 35.077 32.500 0.003 0.000 1.395 99 K HN 0.322 nan 8.250 nan 0.000 0.440 100 I N 1.978 122.550 120.570 0.004 0.000 2.569 100 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 100 I C -0.082 176.037 176.117 0.004 0.000 1.088 100 I CA -0.542 60.760 61.300 0.004 0.000 1.047 100 I CB 1.942 39.945 38.000 0.005 0.000 1.237 100 I HN 0.964 nan 8.210 nan 0.000 0.421 101 S N 5.488 121.190 115.700 0.003 0.000 2.576 101 S HA 0.244 4.714 4.470 -0.000 0.000 0.276 101 S C 1.173 175.775 174.600 0.003 0.000 1.339 101 S CA -0.373 57.828 58.200 0.003 0.000 1.039 101 S CB 1.369 64.571 63.200 0.003 0.000 0.902 101 S HN 0.741 nan 8.310 nan 0.000 0.516 102 R N 1.487 121.989 120.500 0.003 0.000 2.200 102 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 102 R C 2.165 178.467 176.300 0.003 0.000 1.127 102 R CA 1.348 57.450 56.100 0.003 0.000 0.989 102 R CB -0.905 29.396 30.300 0.003 0.000 0.869 102 R HN 0.877 nan 8.270 nan 0.000 0.459 103 A N 0.627 123.449 122.820 0.003 0.000 1.877 103 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 103 A C 2.001 179.587 177.584 0.003 0.000 1.186 103 A CA 1.332 53.371 52.037 0.003 0.000 0.620 103 A CB -0.412 18.590 19.000 0.003 0.000 0.822 103 A HN 0.464 nan 8.150 nan 0.000 0.443 104 Q N -0.356 119.446 119.800 0.004 0.000 2.084 104 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 104 Q C 2.092 178.095 176.000 0.005 0.000 0.978 104 Q CA 1.335 57.141 55.803 0.004 0.000 0.844 104 Q CB -0.385 28.355 28.738 0.004 0.000 0.898 104 Q HN 0.682 nan 8.270 nan 0.000 0.426 105 L N 0.580 121.806 121.223 0.005 0.000 2.043 105 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 105 L C 2.694 179.568 176.870 0.005 0.000 1.075 105 L CA 1.569 56.412 54.840 0.005 0.000 0.752 105 L CB -0.548 41.514 42.059 0.005 0.000 0.891 105 L HN 0.360 nan 8.230 nan 0.000 0.432 106 Q N 0.263 120.066 119.800 0.005 0.000 2.050 106 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 106 Q C 2.057 178.059 176.000 0.005 0.000 0.980 106 Q CA 1.737 57.542 55.803 0.004 0.000 0.840 106 Q CB 0.056 28.796 28.738 0.004 0.000 0.898 106 Q HN 0.530 nan 8.270 nan 0.000 0.424 107 E N 0.414 120.617 120.200 0.005 0.000 2.033 107 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 107 E C 2.080 178.683 176.600 0.006 0.000 1.011 107 E CA 1.615 58.018 56.400 0.005 0.000 0.815 107 E CB -0.297 29.406 29.700 0.004 0.000 0.755 107 E HN 0.459 nan 8.360 nan 0.000 0.451 108 I N 1.232 121.806 120.570 0.007 0.000 2.335 108 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 108 I C 2.549 178.672 176.117 0.009 0.000 1.129 108 I CA 0.920 62.225 61.300 0.008 0.000 1.402 108 I CB -0.378 37.627 38.000 0.009 0.000 1.069 108 I HN 0.096 nan 8.210 nan 0.000 0.424 109 A N 0.319 123.144 122.820 0.008 0.000 1.969 109 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 109 A C 2.256 179.844 177.584 0.007 0.000 1.169 109 A CA 1.307 53.349 52.037 0.008 0.000 0.635 109 A CB -0.423 18.581 19.000 0.007 0.000 0.810 109 A HN 0.490 nan 8.150 nan 0.000 0.445 110 Q N -0.904 118.899 119.800 0.006 0.000 2.049 110 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 110 Q C 2.140 178.144 176.000 0.006 0.000 0.971 110 Q CA 1.795 57.601 55.803 0.006 0.000 0.833 110 Q CB -0.473 28.268 28.738 0.004 0.000 0.896 110 Q HN 0.617 nan 8.270 nan 0.000 0.434 111 T N 1.589 116.147 114.554 0.007 0.000 2.684 111 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 111 T C 1.504 176.210 174.700 0.011 0.000 1.036 111 T CA 1.322 63.427 62.100 0.009 0.000 1.148 111 T CB -0.098 68.776 68.868 0.010 0.000 0.863 111 T HN 0.200 nan 8.240 nan 0.000 0.436 112 K N 0.980 121.387 120.400 0.012 0.000 2.487 112 K HA 0.340 4.660 4.320 -0.000 0.000 0.192 112 K C 2.410 179.017 176.600 0.012 0.000 1.027 112 K CA 0.295 56.590 56.287 0.014 0.000 1.054 112 K CB -0.036 32.473 32.500 0.015 0.000 0.824 112 K HN 0.247 nan 8.250 nan 0.000 0.510 113 A N 1.862 124.688 122.820 0.009 0.000 1.997 113 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 113 A C 2.371 179.960 177.584 0.008 0.000 1.172 113 A CA 2.104 54.145 52.037 0.008 0.000 0.645 113 A CB -0.595 18.409 19.000 0.006 0.000 0.813 113 A HN 0.365 nan 8.150 nan 0.000 0.454 114 A N -0.336 122.490 122.820 0.008 0.000 1.902 114 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 114 A C 1.746 179.336 177.584 0.009 0.000 1.181 114 A CA 1.764 53.806 52.037 0.008 0.000 0.623 114 A CB -0.409 18.596 19.000 0.008 0.000 0.818 114 A HN 0.522 nan 8.150 nan 0.000 0.443 115 D N -0.840 119.567 120.400 0.012 0.000 2.333 115 D HA 0.101 4.741 4.640 -0.000 0.000 0.208 115 D C 0.667 176.974 176.300 0.013 0.000 0.984 115 D CA 0.306 54.315 54.000 0.014 0.000 0.873 115 D CB -0.051 40.760 40.800 0.018 0.000 0.935 115 D HN 0.450 nan 8.370 nan 0.000 0.521 116 M N 0.446 120.053 119.600 0.012 0.000 2.241 116 M HA 0.067 4.547 4.480 -0.000 0.000 0.335 116 M C 1.481 177.787 176.300 0.010 0.000 1.122 116 M CA 0.119 55.425 55.300 0.011 0.000 1.164 116 M CB 1.299 33.905 32.600 0.010 0.000 1.459 116 M HN -0.194 nan 8.290 nan 0.000 0.461 117 T N -2.012 112.548 114.554 0.010 0.000 3.086 117 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 117 T C 0.937 175.642 174.700 0.008 0.000 1.074 117 T CA -0.128 61.977 62.100 0.009 0.000 0.988 117 T CB -0.432 68.442 68.868 0.010 0.000 0.988 117 T HN 0.841 nan 8.240 nan 0.000 0.530 118 G N 0.709 109.513 108.800 0.008 0.000 2.224 118 G HA2 0.373 4.333 3.960 -0.000 0.000 0.239 118 G HA3 0.373 4.333 3.960 -0.000 0.000 0.239 118 G C 1.079 175.983 174.900 0.006 0.000 1.240 118 G CA -0.075 45.029 45.100 0.007 0.000 0.896 118 G HN 0.477 nan 8.290 nan 0.000 0.496 119 A N 2.325 125.149 122.820 0.005 0.000 1.929 119 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 119 A C 1.062 178.648 177.584 0.004 0.000 1.176 119 A CA 1.145 53.184 52.037 0.005 0.000 0.628 119 A CB 0.104 19.106 19.000 0.004 0.000 0.816 119 A HN 0.613 nan 8.150 nan 0.000 0.444 120 D N -2.278 118.124 120.400 0.004 0.000 2.533 120 D HA 0.433 5.073 4.640 -0.000 0.000 0.247 120 D C 1.006 177.309 176.300 0.004 0.000 1.056 120 D CA -0.592 53.410 54.000 0.004 0.000 1.054 120 D CB 1.224 42.026 40.800 0.003 0.000 1.400 120 D HN 0.033 nan 8.370 nan 0.000 0.533 121 I N 0.439 121.011 120.570 0.004 0.000 2.286 121 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 121 I C 1.792 177.911 176.117 0.004 0.000 1.115 121 I CA 1.321 62.623 61.300 0.004 0.000 1.392 121 I CB -0.098 37.904 38.000 0.003 0.000 1.065 121 I HN 0.282 nan 8.210 nan 0.000 0.418 122 E N 1.387 121.589 120.200 0.004 0.000 2.085 122 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 122 E C 2.280 178.882 176.600 0.004 0.000 0.994 122 E CA 1.511 57.914 56.400 0.004 0.000 0.801 122 E CB -0.489 29.213 29.700 0.003 0.000 0.743 122 E HN 0.495 nan 8.360 nan 0.000 0.453 123 A N 1.716 124.539 122.820 0.004 0.000 1.851 123 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 123 A C 2.330 179.917 177.584 0.006 0.000 1.195 123 A CA 2.544 54.584 52.037 0.005 0.000 0.622 123 A CB -0.903 18.100 19.000 0.005 0.000 0.831 123 A HN 0.431 nan 8.150 nan 0.000 0.444 124 M N -1.338 118.266 119.600 0.006 0.000 2.144 124 M HA -0.141 4.339 4.480 -0.000 0.000 0.260 124 M C 1.853 178.157 176.300 0.006 0.000 1.067 124 M CA 2.412 57.716 55.300 0.007 0.000 1.095 124 M CB -1.571 31.033 32.600 0.007 0.000 1.365 124 M HN 0.221 nan 8.290 nan 0.000 0.406 125 T N 1.112 115.669 114.554 0.006 0.000 2.746 125 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 125 T C 1.891 176.594 174.700 0.005 0.000 1.039 125 T CA 1.908 64.011 62.100 0.005 0.000 1.142 125 T CB -0.296 68.575 68.868 0.005 0.000 0.866 125 T HN 0.515 nan 8.240 nan 0.000 0.444 126 R N 1.164 121.667 120.500 0.005 0.000 2.105 126 R HA -0.036 4.304 4.340 -0.000 0.000 0.239 126 R C 2.867 179.170 176.300 0.006 0.000 1.135 126 R CA 1.537 57.640 56.100 0.005 0.000 0.967 126 R CB -0.446 29.857 30.300 0.005 0.000 0.861 126 R HN 0.254 nan 8.270 nan 0.000 0.442 127 S N 0.868 116.572 115.700 0.006 0.000 2.368 127 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 127 S C 1.944 176.549 174.600 0.008 0.000 1.029 127 S CA 0.881 59.085 58.200 0.007 0.000 0.988 127 S CB -0.090 63.114 63.200 0.008 0.000 0.838 127 S HN 0.160 nan 8.310 nan 0.000 0.462 128 I N 2.138 122.712 120.570 0.008 0.000 2.361 128 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 128 I C 2.247 178.368 176.117 0.007 0.000 1.133 128 I CA 1.227 62.532 61.300 0.008 0.000 1.413 128 I CB -1.417 36.588 38.000 0.008 0.000 1.073 128 I HN 0.408 nan 8.210 nan 0.000 0.424 129 E N 0.825 121.029 120.200 0.006 0.000 2.110 129 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 129 E C 2.334 178.937 176.600 0.006 0.000 0.988 129 E CA 1.194 57.597 56.400 0.006 0.000 0.804 129 E CB -0.376 29.327 29.700 0.005 0.000 0.745 129 E HN 0.566 nan 8.360 nan 0.000 0.458 130 G N 1.195 109.999 108.800 0.006 0.000 2.450 130 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 130 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 130 G C 1.805 176.708 174.900 0.006 0.000 1.130 130 G CA 1.567 46.671 45.100 0.006 0.000 0.760 130 G HN 0.412 nan 8.290 nan 0.000 0.557 131 T N -0.965 113.593 114.554 0.007 0.000 2.857 131 T HA 0.229 4.579 4.350 -0.000 0.000 0.266 131 T C 2.572 177.276 174.700 0.007 0.000 1.048 131 T CA 1.661 63.765 62.100 0.007 0.000 1.139 131 T CB -0.342 68.531 68.868 0.009 0.000 0.874 131 T HN 0.309 nan 8.240 nan 0.000 0.455 132 A N 2.143 124.967 122.820 0.006 0.000 1.877 132 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 132 A C 2.604 180.191 177.584 0.005 0.000 1.186 132 A CA 1.354 53.394 52.037 0.006 0.000 0.620 132 A CB -0.709 18.294 19.000 0.005 0.000 0.822 132 A HN 0.531 nan 8.150 nan 0.000 0.443 133 R N -0.108 120.394 120.500 0.005 0.000 2.127 133 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 133 R C 2.113 178.415 176.300 0.004 0.000 1.134 133 R CA 1.528 57.631 56.100 0.004 0.000 0.975 133 R CB -0.276 30.026 30.300 0.004 0.000 0.865 133 R HN 0.495 nan 8.270 nan 0.000 0.447 134 S N 0.730 116.433 115.700 0.004 0.000 2.496 134 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 134 S C 1.619 176.222 174.600 0.004 0.000 0.996 134 S CA 0.663 58.866 58.200 0.004 0.000 0.927 134 S CB 0.245 63.447 63.200 0.005 0.000 0.774 134 S HN 0.405 nan 8.310 nan 0.000 0.524 135 M N -0.728 118.875 119.600 0.005 0.000 2.405 135 M HA 0.487 4.967 4.480 -0.000 0.000 0.292 135 M C 0.880 177.182 176.300 0.004 0.000 1.111 135 M CA 0.214 55.517 55.300 0.005 0.000 0.979 135 M CB 0.176 32.779 32.600 0.005 0.000 1.426 135 M HN 0.129 nan 8.290 nan 0.000 0.509 136 G N 2.451 111.253 108.800 0.004 0.000 2.198 136 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.257 136 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.257 136 G C -0.429 174.473 174.900 0.003 0.000 1.042 136 G CA 0.073 45.175 45.100 0.003 0.000 0.791 136 G HN 0.558 nan 8.290 nan 0.000 0.502 137 L N 0.693 121.919 121.223 0.004 0.000 2.295 137 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 137 L C 0.700 177.572 176.870 0.004 0.000 1.018 137 L CA -1.104 53.738 54.840 0.004 0.000 0.841 137 L CB 1.616 43.678 42.059 0.005 0.000 1.218 137 L HN -0.036 nan 8.230 nan 0.000 0.424 138 V N 3.472 123.388 119.914 0.003 0.000 3.003 138 V HA 0.256 4.376 4.120 -0.000 0.000 0.305 138 V C 0.264 176.360 176.094 0.003 0.000 1.078 138 V CA -0.586 61.716 62.300 0.003 0.000 1.083 138 V CB 1.885 33.709 31.823 0.003 0.000 1.039 138 V HN 0.525 nan 8.190 nan 0.000 0.481 139 V N 0.733 120.649 119.914 0.003 0.000 2.495 139 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 139 V C -0.541 175.555 176.094 0.003 0.000 1.031 139 V CA -0.800 61.502 62.300 0.003 0.000 0.871 139 V CB 1.616 33.441 31.823 0.004 0.000 0.988 139 V HN 0.841 nan 8.190 nan 0.000 0.432 140 E N 3.238 123.439 120.200 0.003 0.000 2.081 140 E HA 0.422 4.772 4.350 -0.000 0.000 0.281 140 E C -0.604 175.997 176.600 0.002 0.000 0.986 140 E CA -0.167 56.235 56.400 0.002 0.000 0.796 140 E CB 0.894 30.596 29.700 0.002 0.000 1.085 140 E HN 0.865 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.401 120.400 0.002 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 0.002 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