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 3b6a_1_G DATA FIRST_RESID 28 DATA SEQUENCE MAPLTQDRIV VTALGILDAE GLDALSMRRL AQELKTGHAS LYAHVGNRDE DATA SEQUENCE LLDLVFDIVL TEVEVPEPEP GRWAEQVKEM CRSLRRMFLA HRDLARIAID DATA SEQUENCE RVPLGPNGMV GMERTMNLLR SGGLHDELAA YGGDLLSTFV TAEALEQSSR DATA SEQUENCE XXXXXQGREQ AGVFADQLHG YLKSLPATSF PNLVHLAGPI TSLDSDRRFE DATA SEQUENCE LGLEIIIAGL LAGAGEAA 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 28 M HA 0.000 nan 4.480 nan 0.000 0.227 28 M C 0.000 176.303 176.300 0.005 0.000 1.140 28 M CA 0.000 55.305 55.300 0.008 0.000 0.988 28 M CB 0.000 32.610 32.600 0.016 0.000 1.302 29 A N 3.263 126.082 122.820 -0.002 0.000 2.259 29 A HA 0.990 5.309 4.320 -0.003 0.000 0.278 29 A C -1.840 175.740 177.584 -0.007 0.000 1.107 29 A CA -1.104 50.930 52.037 -0.005 0.000 0.828 29 A CB -0.223 18.772 19.000 -0.009 0.000 1.111 29 A HN 1.128 nan 8.150 nan 0.000 0.498 30 P HA 0.059 nan 4.420 nan 0.000 0.248 30 P C -0.680 176.605 177.300 -0.025 0.000 1.254 30 P CA 0.148 63.245 63.100 -0.005 0.000 1.252 30 P CB -0.470 31.227 31.700 -0.005 0.000 1.465 31 L N 4.433 125.637 121.223 -0.031 0.000 2.453 31 L HA 0.219 4.557 4.340 -0.003 0.000 0.272 31 L C 0.860 177.613 176.870 -0.194 0.000 1.182 31 L CA 1.319 56.089 54.840 -0.117 0.000 0.858 31 L CB 0.327 42.329 42.059 -0.095 0.000 1.120 31 L HN 0.451 nan 8.230 nan 0.000 0.474 32 T N 0.124 114.496 114.554 -0.302 0.000 2.868 32 T HA 0.185 4.534 4.350 -0.003 0.000 0.306 32 T C 0.219 174.733 174.700 -0.310 0.000 1.224 32 T CA -0.751 61.186 62.100 -0.272 0.000 1.012 32 T CB 1.126 69.939 68.868 -0.090 0.000 1.221 32 T HN 0.546 nan 8.240 nan 0.000 0.499 33 Q N -0.435 119.276 119.800 -0.147 0.000 2.576 33 Q HA -0.148 4.191 4.340 -0.003 0.000 0.218 33 Q C 0.183 176.143 176.000 -0.068 0.000 0.983 33 Q CA 1.316 57.077 55.803 -0.069 0.000 0.920 33 Q CB -0.014 28.744 28.738 0.033 0.000 0.973 33 Q HN 0.607 nan 8.270 nan 0.000 0.528 34 D N -1.353 118.998 120.400 -0.082 0.000 2.482 34 D HA 0.052 4.691 4.640 -0.003 0.000 0.251 34 D C 1.358 177.617 176.300 -0.069 0.000 1.073 34 D CA 0.167 54.130 54.000 -0.062 0.000 0.892 34 D CB 0.196 40.968 40.800 -0.047 0.000 1.202 34 D HN 0.078 nan 8.370 nan 0.000 0.496 35 R N 0.362 120.808 120.500 -0.089 0.000 2.119 35 R HA 0.153 4.491 4.340 -0.003 0.000 0.222 35 R C 2.092 178.342 176.300 -0.084 0.000 1.088 35 R CA 0.436 56.489 56.100 -0.079 0.000 0.984 35 R CB 0.029 30.281 30.300 -0.079 0.000 0.884 35 R HN 0.110 nan 8.270 nan 0.000 0.447 36 I N -0.064 120.436 120.570 -0.117 0.000 2.226 36 I HA -0.270 3.899 4.170 -0.003 0.000 0.245 36 I C 2.062 178.144 176.117 -0.058 0.000 1.100 36 I CA 1.055 62.295 61.300 -0.099 0.000 1.374 36 I CB -0.046 37.869 38.000 -0.142 0.000 1.057 36 I HN 0.041 nan 8.210 nan 0.000 0.413 37 V N 0.166 120.046 119.914 -0.056 0.000 2.283 37 V HA -0.217 3.902 4.120 -0.003 0.000 0.243 37 V C 2.389 178.459 176.094 -0.040 0.000 1.039 37 V CA 1.422 63.698 62.300 -0.040 0.000 1.016 37 V CB -0.177 31.622 31.823 -0.039 0.000 0.650 37 V HN 0.199 nan 8.190 nan 0.000 0.449 38 V N 0.165 120.052 119.914 -0.045 0.000 2.527 38 V HA -0.330 3.789 4.120 -0.003 0.000 0.255 38 V C 2.467 178.544 176.094 -0.029 0.000 1.081 38 V CA 2.643 64.919 62.300 -0.040 0.000 1.092 38 V CB -1.117 30.682 31.823 -0.040 0.000 0.673 38 V HN 0.644 nan 8.190 nan 0.000 0.470 39 T N -0.139 114.398 114.554 -0.029 0.000 2.809 39 T HA -0.033 4.315 4.350 -0.003 0.000 0.260 39 T C 2.104 176.798 174.700 -0.010 0.000 1.039 39 T CA 1.363 63.451 62.100 -0.019 0.000 1.141 39 T CB -0.370 68.484 68.868 -0.024 0.000 0.869 39 T HN 0.581 nan 8.240 nan 0.000 0.437 40 A N 1.774 124.588 122.820 -0.010 0.000 1.859 40 A HA -0.096 4.223 4.320 -0.003 0.000 0.217 40 A C 2.268 179.854 177.584 0.004 0.000 1.198 40 A CA 1.770 53.807 52.037 0.001 0.000 0.629 40 A CB -1.149 17.854 19.000 0.005 0.000 0.830 40 A HN 0.409 nan 8.150 nan 0.000 0.446 41 L N 0.204 121.423 121.223 -0.006 0.000 2.021 41 L HA -0.155 4.183 4.340 -0.003 0.000 0.215 41 L C 2.423 179.303 176.870 0.016 0.000 1.074 41 L CA 2.628 57.466 54.840 -0.005 0.000 0.760 41 L CB -1.119 40.916 42.059 -0.040 0.000 0.889 41 L HN 0.374 nan 8.230 nan 0.000 0.433 42 G N 0.027 108.833 108.800 0.009 0.000 2.574 42 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.220 42 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.220 42 G C 1.574 176.484 174.900 0.016 0.000 1.173 42 G CA 1.584 46.692 45.100 0.013 0.000 0.772 42 G HN 0.557 nan 8.290 nan 0.000 0.585 43 I N 0.170 120.748 120.570 0.014 0.000 2.286 43 I HA -0.116 4.053 4.170 -0.003 0.000 0.248 43 I C 2.626 178.756 176.117 0.022 0.000 1.115 43 I CA 0.512 61.821 61.300 0.015 0.000 1.392 43 I CB -0.356 37.654 38.000 0.015 0.000 1.065 43 I HN 0.117 nan 8.210 nan 0.000 0.418 44 L N 0.817 122.057 121.223 0.028 0.000 2.072 44 L HA -0.179 4.160 4.340 -0.003 0.000 0.205 44 L C 2.198 179.095 176.870 0.045 0.000 1.079 44 L CA 2.001 56.864 54.840 0.038 0.000 0.752 44 L CB -0.894 41.191 42.059 0.042 0.000 0.906 44 L HN 0.293 nan 8.230 nan 0.000 0.436 45 D N 0.358 120.791 120.400 0.054 0.000 2.103 45 D HA -0.216 4.423 4.640 -0.003 0.000 0.190 45 D C 2.109 178.423 176.300 0.023 0.000 0.997 45 D CA 1.699 55.728 54.000 0.047 0.000 0.833 45 D CB 0.001 40.830 40.800 0.048 0.000 0.961 45 D HN 0.392 nan 8.370 nan 0.000 0.447 46 A N 0.614 123.445 122.820 0.018 0.000 1.908 46 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 46 A C 1.805 179.395 177.584 0.009 0.000 1.181 46 A CA 1.943 53.985 52.037 0.009 0.000 0.627 46 A CB -0.250 18.755 19.000 0.008 0.000 0.818 46 A HN 0.335 nan 8.150 nan 0.000 0.445 47 E N -2.964 117.244 120.200 0.014 0.000 2.568 47 E HA 0.407 4.755 4.350 -0.003 0.000 0.220 47 E C 0.600 177.209 176.600 0.015 0.000 0.869 47 E CA 0.144 56.551 56.400 0.012 0.000 1.268 47 E CB 0.911 30.617 29.700 0.011 0.000 1.252 47 E HN 0.788 nan 8.360 nan 0.000 0.606 48 G N 1.288 110.101 108.800 0.022 0.000 2.661 48 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.685 48 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.685 48 G C 0.160 175.077 174.900 0.029 0.000 1.298 48 G CA -0.307 44.809 45.100 0.027 0.000 0.855 48 G HN 0.072 nan 8.290 nan 0.000 0.560 49 L N -0.001 121.242 121.223 0.033 0.000 2.012 49 L HA -0.007 4.332 4.340 -0.003 0.000 0.210 49 L C 2.572 179.458 176.870 0.027 0.000 1.073 49 L CA 3.057 57.918 54.840 0.035 0.000 0.748 49 L CB -0.279 41.802 42.059 0.037 0.000 0.891 49 L HN 0.668 nan 8.230 nan 0.000 0.431 50 D N -0.535 119.877 120.400 0.021 0.000 2.269 50 D HA -0.091 4.547 4.640 -0.003 0.000 0.208 50 D C 2.096 178.405 176.300 0.016 0.000 0.963 50 D CA 1.119 55.129 54.000 0.016 0.000 0.864 50 D CB -0.234 40.573 40.800 0.011 0.000 0.936 50 D HN 0.452 nan 8.370 nan 0.000 0.505 51 A N 0.344 123.174 122.820 0.017 0.000 2.119 51 A HA -0.002 4.316 4.320 -0.003 0.000 0.217 51 A C 1.036 178.632 177.584 0.019 0.000 1.153 51 A CA -0.025 52.021 52.037 0.016 0.000 0.692 51 A CB -0.308 18.700 19.000 0.014 0.000 0.799 51 A HN 0.183 nan 8.150 nan 0.000 0.458 52 L N 1.894 123.131 121.223 0.023 0.000 2.407 52 L HA 0.394 4.732 4.340 -0.003 0.000 0.282 52 L C 0.347 177.235 176.870 0.029 0.000 1.110 52 L CA 0.110 54.966 54.840 0.027 0.000 0.863 52 L CB -0.211 41.867 42.059 0.032 0.000 1.207 52 L HN 0.314 nan 8.230 nan 0.000 0.454 53 S N 4.792 120.511 115.700 0.031 0.000 2.667 53 S HA 0.521 4.989 4.470 -0.003 0.000 0.292 53 S C 0.999 175.628 174.600 0.048 0.000 1.126 53 S CA -0.904 57.318 58.200 0.036 0.000 0.881 53 S CB 1.280 64.496 63.200 0.028 0.000 1.132 53 S HN 0.436 nan 8.310 nan 0.000 0.492 54 M N 1.391 121.030 119.600 0.064 0.000 2.084 54 M HA -0.010 4.468 4.480 -0.003 0.000 0.259 54 M C 2.208 178.562 176.300 0.090 0.000 1.072 54 M CA 1.846 57.203 55.300 0.096 0.000 1.107 54 M CB -1.884 30.803 32.600 0.146 0.000 1.299 54 M HN 0.832 nan 8.290 nan 0.000 0.413 55 R N -0.524 120.018 120.500 0.071 0.000 2.117 55 R HA -0.209 4.129 4.340 -0.003 0.000 0.243 55 R C 2.324 178.649 176.300 0.041 0.000 1.143 55 R CA 1.709 57.841 56.100 0.054 0.000 0.968 55 R CB -0.266 30.048 30.300 0.025 0.000 0.863 55 R HN 0.187 nan 8.270 nan 0.000 0.444 56 R N 0.986 121.507 120.500 0.035 0.000 2.070 56 R HA -0.146 4.192 4.340 -0.003 0.000 0.233 56 R C 2.003 178.321 176.300 0.029 0.000 1.137 56 R CA 1.522 57.639 56.100 0.027 0.000 0.945 56 R CB -0.990 29.324 30.300 0.023 0.000 0.845 56 R HN 0.184 nan 8.270 nan 0.000 0.430 57 L N 0.565 121.809 121.223 0.035 0.000 1.956 57 L HA -0.063 4.275 4.340 -0.003 0.000 0.216 57 L C 2.201 179.090 176.870 0.031 0.000 1.073 57 L CA 2.651 57.510 54.840 0.031 0.000 0.762 57 L CB -1.366 40.714 42.059 0.036 0.000 0.889 57 L HN 0.324 nan 8.230 nan 0.000 0.433 58 A N -1.294 121.555 122.820 0.048 0.000 2.093 58 A HA -0.322 3.996 4.320 -0.003 0.000 0.222 58 A C 2.283 179.889 177.584 0.037 0.000 1.162 58 A CA 2.060 54.127 52.037 0.049 0.000 0.655 58 A CB -0.749 18.301 19.000 0.083 0.000 0.805 58 A HN 0.760 nan 8.150 nan 0.000 0.461 59 Q N -0.839 118.981 119.800 0.032 0.000 1.994 59 Q HA -0.222 4.117 4.340 -0.003 0.000 0.198 59 Q C 2.090 178.100 176.000 0.016 0.000 0.976 59 Q CA 1.694 57.511 55.803 0.023 0.000 0.828 59 Q CB -0.210 28.540 28.738 0.021 0.000 0.894 59 Q HN 0.595 nan 8.270 nan 0.000 0.432 60 E N 0.506 120.714 120.200 0.014 0.000 2.086 60 E HA -0.201 4.147 4.350 -0.003 0.000 0.200 60 E C 1.778 178.381 176.600 0.004 0.000 1.012 60 E CA 1.505 57.910 56.400 0.008 0.000 0.812 60 E CB -0.285 29.418 29.700 0.006 0.000 0.743 60 E HN 0.433 nan 8.360 nan 0.000 0.453 61 L N -0.435 120.790 121.223 0.004 0.000 2.552 61 L HA 0.042 4.381 4.340 -0.003 0.000 0.227 61 L C 0.389 177.261 176.870 0.003 0.000 1.146 61 L CA 0.386 55.224 54.840 -0.002 0.000 0.858 61 L CB -0.108 41.946 42.059 -0.009 0.000 0.969 61 L HN 0.063 nan 8.230 nan 0.000 0.451 62 K N -0.314 120.092 120.400 0.009 0.000 3.200 62 K HA -0.156 4.162 4.320 -0.003 0.000 0.272 62 K C 0.051 176.661 176.600 0.017 0.000 1.150 62 K CA 0.922 57.216 56.287 0.012 0.000 0.801 62 K CB -1.720 30.784 32.500 0.007 0.000 1.269 62 K HN 0.343 nan 8.250 nan 0.000 0.500 63 T N -2.130 112.438 114.554 0.024 0.000 2.804 63 T HA 0.762 5.110 4.350 -0.003 0.000 0.290 63 T C -0.167 174.561 174.700 0.047 0.000 1.099 63 T CA -0.159 61.961 62.100 0.033 0.000 1.011 63 T CB 1.587 70.474 68.868 0.032 0.000 1.291 63 T HN 0.299 nan 8.240 nan 0.000 0.523 64 G N -0.295 108.539 108.800 0.057 0.000 2.437 64 G HA2 0.321 4.279 3.960 -0.003 0.000 0.319 64 G HA3 0.321 4.279 3.960 -0.003 0.000 0.319 64 G C 0.692 175.658 174.900 0.110 0.000 1.158 64 G CA -0.256 44.893 45.100 0.082 0.000 0.899 64 G HN 0.937 nan 8.290 nan 0.000 0.502 65 H N 1.140 120.239 119.070 0.047 0.000 2.431 65 H HA -0.231 4.323 4.556 -0.003 0.000 0.297 65 H C 2.465 177.855 175.328 0.104 0.000 1.115 65 H CA 1.822 57.909 56.048 0.065 0.000 1.277 65 H CB 0.058 29.841 29.762 0.036 0.000 1.372 65 H HN 0.514 nan 8.280 nan 0.000 0.516 66 A N 0.471 123.333 122.820 0.069 0.000 1.852 66 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 66 A C 2.824 180.410 177.584 0.003 0.000 1.215 66 A CA 2.483 54.546 52.037 0.042 0.000 0.641 66 A CB -1.322 17.715 19.000 0.061 0.000 0.838 66 A HN 0.503 nan 8.150 nan 0.000 0.450 67 S N -0.782 114.939 115.700 0.034 0.000 2.374 67 S HA -0.175 4.293 4.470 -0.003 0.000 0.227 67 S C 1.908 176.587 174.600 0.131 0.000 1.037 67 S CA 1.647 59.897 58.200 0.083 0.000 1.024 67 S CB -0.598 62.663 63.200 0.103 0.000 0.861 67 S HN 0.603 nan 8.310 nan 0.000 0.456 68 L N 0.455 121.705 121.223 0.045 0.000 1.973 68 L HA -0.068 4.270 4.340 -0.003 0.000 0.208 68 L C 2.057 178.928 176.870 0.002 0.000 1.073 68 L CA 1.941 56.802 54.840 0.034 0.000 0.746 68 L CB -1.117 40.942 42.059 0.001 0.000 0.891 68 L HN 0.330 nan 8.230 nan 0.000 0.433 69 Y N 0.795 120.920 120.300 -0.292 0.000 2.315 69 Y HA -0.192 4.356 4.550 -0.003 0.000 0.288 69 Y C 2.216 178.041 175.900 -0.126 0.000 1.154 69 Y CA 1.107 59.048 58.100 -0.264 0.000 1.229 69 Y CB -0.793 37.399 38.460 -0.448 0.000 0.980 69 Y HN 0.390 nan 8.280 nan 0.000 0.540 70 A N 0.143 122.830 122.820 -0.221 0.000 1.841 70 A HA -0.258 4.060 4.320 -0.003 0.000 0.216 70 A C 1.869 179.249 177.584 -0.341 0.000 1.199 70 A CA 2.215 54.052 52.037 -0.333 0.000 0.621 70 A CB -1.273 17.538 19.000 -0.316 0.000 0.835 70 A HN 0.664 nan 8.150 nan 0.000 0.445 71 H N -1.510 117.465 119.070 -0.158 0.000 2.495 71 H HA 0.094 4.648 4.556 -0.002 0.000 0.287 71 H C 1.620 176.872 175.328 -0.127 0.000 1.033 71 H CA 1.757 57.733 56.048 -0.120 0.000 1.307 71 H CB 0.099 29.816 29.762 -0.076 0.000 1.401 71 H HN 0.489 nan 8.280 nan 0.000 0.555 72 V N -5.857 114.037 119.914 -0.032 0.000 3.264 72 V HA 0.633 4.752 4.120 -0.003 0.000 0.262 72 V C 1.131 177.200 176.094 -0.042 0.000 1.616 72 V CA 0.474 62.758 62.300 -0.026 0.000 1.033 72 V CB 0.588 32.423 31.823 0.020 0.000 0.865 72 V HN 0.576 nan 8.190 nan 0.000 0.420 73 G N 2.563 111.312 108.800 -0.083 0.000 2.601 73 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.224 73 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.224 73 G C -0.226 174.905 174.900 0.384 0.000 1.171 73 G CA 0.193 45.327 45.100 0.056 0.000 1.009 73 G HN 1.087 nan 8.290 nan 0.000 0.589 74 N N 0.494 119.367 118.700 0.288 0.000 2.452 74 N HA 0.382 5.120 4.740 -0.003 0.000 0.296 74 N C 1.405 176.991 175.510 0.127 0.000 1.304 74 N CA 0.123 53.293 53.050 0.200 0.000 0.956 74 N CB 0.271 38.844 38.487 0.144 0.000 1.106 74 N HN 0.698 nan 8.380 nan 0.000 0.555 75 R N -0.668 119.887 120.500 0.091 0.000 2.119 75 R HA -0.039 4.299 4.340 -0.003 0.000 0.222 75 R C 0.397 176.730 176.300 0.054 0.000 1.088 75 R CA 0.877 57.018 56.100 0.069 0.000 0.984 75 R CB -0.191 30.141 30.300 0.054 0.000 0.884 75 R HN 0.513 nan 8.270 nan 0.000 0.447 76 D N 0.976 121.405 120.400 0.049 0.000 2.095 76 D HA -0.191 4.447 4.640 -0.003 0.000 0.192 76 D C 1.698 178.018 176.300 0.033 0.000 0.990 76 D CA 1.480 55.501 54.000 0.034 0.000 0.836 76 D CB -0.444 40.373 40.800 0.029 0.000 0.979 76 D HN 0.260 nan 8.370 nan 0.000 0.447 77 E N 0.463 120.686 120.200 0.038 0.000 2.136 77 E HA -0.200 4.148 4.350 -0.003 0.000 0.202 77 E C 2.119 178.739 176.600 0.034 0.000 1.019 77 E CA 0.554 56.973 56.400 0.032 0.000 0.819 77 E CB -0.187 29.532 29.700 0.032 0.000 0.739 77 E HN 0.167 nan 8.360 nan 0.000 0.458 78 L N 0.738 121.987 121.223 0.043 0.000 2.012 78 L HA -0.214 4.125 4.340 -0.003 0.000 0.210 78 L C 2.203 179.100 176.870 0.045 0.000 1.073 78 L CA 1.609 56.474 54.840 0.041 0.000 0.748 78 L CB -0.457 41.631 42.059 0.048 0.000 0.891 78 L HN 0.276 nan 8.230 nan 0.000 0.431 79 L N -0.286 120.967 121.223 0.049 0.000 2.079 79 L HA -0.279 4.060 4.340 -0.003 0.000 0.210 79 L C 2.335 179.259 176.870 0.090 0.000 1.081 79 L CA 1.449 56.328 54.840 0.065 0.000 0.752 79 L CB -0.818 41.272 42.059 0.052 0.000 0.896 79 L HN 0.308 nan 8.230 nan 0.000 0.433 80 D N 0.228 120.664 120.400 0.060 0.000 2.117 80 D HA -0.161 4.477 4.640 -0.003 0.000 0.197 80 D C 2.422 178.784 176.300 0.104 0.000 0.987 80 D CA 1.166 55.208 54.000 0.070 0.000 0.829 80 D CB -0.193 40.624 40.800 0.028 0.000 0.961 80 D HN 0.293 nan 8.370 nan 0.000 0.460 81 L N 0.552 121.812 121.223 0.062 0.000 2.046 81 L HA -0.143 4.196 4.340 -0.003 0.000 0.208 81 L C 2.605 179.497 176.870 0.035 0.000 1.077 81 L CA 0.615 55.480 54.840 0.041 0.000 0.747 81 L CB -0.362 41.708 42.059 0.020 0.000 0.896 81 L HN -0.059 nan 8.230 nan 0.000 0.432 82 V N -0.255 119.684 119.914 0.043 0.000 2.252 82 V HA -0.364 3.754 4.120 -0.003 0.000 0.249 82 V C 2.260 178.358 176.094 0.007 0.000 1.056 82 V CA 2.211 64.521 62.300 0.016 0.000 1.022 82 V CB -0.658 31.185 31.823 0.033 0.000 0.641 82 V HN 0.299 nan 8.190 nan 0.000 0.445 83 F N 1.269 121.183 119.950 -0.060 0.000 2.095 83 F HA -0.251 4.274 4.527 -0.002 0.000 0.298 83 F C 2.272 178.017 175.800 -0.091 0.000 1.104 83 F CA 2.348 60.303 58.000 -0.074 0.000 1.232 83 F CB -0.385 38.593 39.000 -0.036 0.000 0.987 83 F HN 0.266 nan 8.300 nan 0.000 0.475 84 D N -0.016 120.447 120.400 0.104 0.000 2.117 84 D HA -0.216 4.422 4.640 -0.003 0.000 0.197 84 D C 2.177 178.418 176.300 -0.099 0.000 0.987 84 D CA 1.407 55.419 54.000 0.020 0.000 0.829 84 D CB -0.320 40.511 40.800 0.053 0.000 0.961 84 D HN 0.388 nan 8.370 nan 0.000 0.460 85 I N -0.103 120.403 120.570 -0.107 0.000 2.252 85 I HA -0.212 3.957 4.170 -0.003 0.000 0.245 85 I C 2.133 178.134 176.117 -0.193 0.000 1.102 85 I CA 0.944 62.170 61.300 -0.124 0.000 1.385 85 I CB -0.035 37.906 38.000 -0.098 0.000 1.064 85 I HN 0.062 nan 8.210 nan 0.000 0.414 86 V N -1.219 118.518 119.914 -0.295 0.000 2.759 86 V HA -0.212 3.906 4.120 -0.003 0.000 0.256 86 V C 2.293 178.170 176.094 -0.361 0.000 1.080 86 V CA 1.334 63.400 62.300 -0.391 0.000 1.101 86 V CB -1.300 30.155 31.823 -0.614 0.000 0.698 86 V HN 0.392 nan 8.190 nan 0.000 0.477 87 L N 1.837 122.845 121.223 -0.358 0.000 2.261 87 L HA -0.151 4.188 4.340 -0.003 0.000 0.216 87 L C 2.900 179.662 176.870 -0.181 0.000 1.114 87 L CA 1.993 56.657 54.840 -0.294 0.000 0.777 87 L CB -1.047 40.868 42.059 -0.241 0.000 0.910 87 L HN 0.685 nan 8.230 nan 0.000 0.440 88 T N -3.857 110.607 114.554 -0.149 0.000 2.996 88 T HA -0.221 4.127 4.350 -0.003 0.000 0.271 88 T C 1.416 176.059 174.700 -0.094 0.000 1.126 88 T CA 1.280 63.319 62.100 -0.101 0.000 1.103 88 T CB -0.208 68.610 68.868 -0.084 0.000 0.870 88 T HN 0.451 nan 8.240 nan 0.000 0.528 89 E N 0.475 120.604 120.200 -0.119 0.000 2.170 89 E HA 0.108 4.457 4.350 -0.003 0.000 0.191 89 E C 0.634 177.186 176.600 -0.081 0.000 0.981 89 E CA 0.052 56.398 56.400 -0.092 0.000 0.830 89 E CB 0.126 29.771 29.700 -0.091 0.000 0.775 89 E HN 0.394 nan 8.360 nan 0.000 0.470 90 V N 1.588 121.441 119.914 -0.101 0.000 3.319 90 V HA 0.060 4.178 4.120 -0.003 0.000 0.303 90 V C 0.347 176.409 176.094 -0.053 0.000 1.094 90 V CA 0.191 62.445 62.300 -0.078 0.000 1.106 90 V CB 1.026 32.794 31.823 -0.091 0.000 1.099 90 V HN 0.100 nan 8.190 nan 0.000 0.476 91 E N 0.719 120.897 120.200 -0.036 0.000 2.274 91 E HA 0.382 4.731 4.350 -0.003 0.000 0.269 91 E C -1.760 174.826 176.600 -0.023 0.000 0.891 91 E CA -0.412 55.972 56.400 -0.028 0.000 0.784 91 E CB 2.314 32.000 29.700 -0.024 0.000 1.225 91 E HN 0.393 nan 8.360 nan 0.000 0.412 92 V N 5.581 125.483 119.914 -0.020 0.000 2.294 92 V HA 0.250 4.369 4.120 -0.003 0.000 0.272 92 V C -1.934 174.150 176.094 -0.017 0.000 1.027 92 V CA -1.522 60.766 62.300 -0.019 0.000 0.823 92 V CB 0.747 32.562 31.823 -0.013 0.000 1.030 92 V HN 0.446 nan 8.190 nan 0.000 0.457 93 P HA 0.204 nan 4.420 nan 0.000 0.272 93 P C -0.275 177.022 177.300 -0.005 0.000 1.230 93 P CA -0.356 62.736 63.100 -0.014 0.000 0.788 93 P CB 1.060 32.749 31.700 -0.018 0.000 0.949 94 E N 2.584 122.786 120.200 0.004 0.000 2.360 94 E HA 0.156 4.505 4.350 -0.003 0.000 0.269 94 E C -1.879 174.736 176.600 0.025 0.000 1.022 94 E CA -1.746 54.663 56.400 0.015 0.000 0.887 94 E CB -0.405 29.304 29.700 0.015 0.000 0.990 94 E HN 0.318 nan 8.360 nan 0.000 0.426 95 P HA -0.035 nan 4.420 nan 0.000 0.265 95 P C -0.884 176.455 177.300 0.065 0.000 1.187 95 P CA 0.506 63.648 63.100 0.070 0.000 0.766 95 P CB 0.561 32.318 31.700 0.095 0.000 0.820 96 E N 2.612 122.860 120.200 0.079 0.000 2.314 96 E HA 0.310 4.658 4.350 -0.003 0.000 0.272 96 E C -2.395 174.252 176.600 0.079 0.000 0.884 96 E CA -2.434 54.005 56.400 0.065 0.000 0.753 96 E CB 1.220 30.948 29.700 0.046 0.000 1.213 96 E HN 0.252 nan 8.360 nan 0.000 0.432 97 P HA -0.067 nan 4.420 nan 0.000 0.227 97 P C 0.116 177.453 177.300 0.062 0.000 1.036 97 P CA 1.111 64.243 63.100 0.053 0.000 1.080 97 P CB -0.458 31.264 31.700 0.037 0.000 1.046 98 G N 3.232 112.080 108.800 0.081 0.000 2.333 98 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.296 98 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.296 98 G C 0.737 175.697 174.900 0.100 0.000 1.059 98 G CA -0.422 44.731 45.100 0.088 0.000 1.050 98 G HN 0.528 nan 8.290 nan 0.000 0.508 99 R N -1.974 118.606 120.500 0.133 0.000 2.539 99 R HA 0.122 4.460 4.340 -0.003 0.000 0.342 99 R C 1.712 178.093 176.300 0.134 0.000 0.941 99 R CA 0.209 56.371 56.100 0.103 0.000 1.146 99 R CB -0.399 29.937 30.300 0.061 0.000 1.541 99 R HN 0.476 nan 8.270 nan 0.000 0.525 100 W N 2.700 124.006 121.300 0.009 0.000 2.284 100 W HA -0.398 4.261 4.660 -0.002 0.000 0.337 100 W C 2.164 178.689 176.519 0.009 0.000 1.322 100 W CA 3.491 60.842 57.345 0.009 0.000 1.245 100 W CB -0.454 29.011 29.460 0.007 0.000 1.141 100 W HN 0.177 nan 8.180 nan 0.000 0.465 101 A N -0.303 122.668 122.820 0.252 0.000 1.903 101 A HA -0.298 4.020 4.320 -0.003 0.000 0.219 101 A C 1.957 179.474 177.584 -0.111 0.000 1.191 101 A CA 2.188 54.252 52.037 0.045 0.000 0.638 101 A CB -1.069 18.038 19.000 0.178 0.000 0.823 101 A HN 0.475 nan 8.150 nan 0.000 0.451 102 E N -0.453 119.723 120.200 -0.039 0.000 2.077 102 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 102 E C 2.223 178.766 176.600 -0.095 0.000 0.989 102 E CA 1.252 57.623 56.400 -0.047 0.000 0.800 102 E CB -0.304 29.393 29.700 -0.005 0.000 0.746 102 E HN 0.761 nan 8.360 nan 0.000 0.452 103 Q N 0.078 119.800 119.800 -0.131 0.000 2.226 103 Q HA -0.111 4.228 4.340 -0.003 0.000 0.204 103 Q C 2.213 178.065 176.000 -0.246 0.000 0.975 103 Q CA 0.899 56.605 55.803 -0.161 0.000 0.866 103 Q CB 0.179 28.830 28.738 -0.146 0.000 0.915 103 Q HN 0.124 nan 8.270 nan 0.000 0.440 104 V N 0.533 120.210 119.914 -0.393 0.000 2.346 104 V HA -0.208 3.911 4.120 -0.003 0.000 0.244 104 V C 1.971 177.952 176.094 -0.188 0.000 1.037 104 V CA 1.511 63.578 62.300 -0.387 0.000 1.029 104 V CB -0.313 31.103 31.823 -0.679 0.000 0.663 104 V HN 0.230 nan 8.190 nan 0.000 0.454 105 K N 0.065 120.377 120.400 -0.146 0.000 2.044 105 K HA -0.278 4.041 4.320 -0.003 0.000 0.210 105 K C 2.217 178.821 176.600 0.006 0.000 1.049 105 K CA 2.130 58.388 56.287 -0.049 0.000 0.927 105 K CB -0.236 32.243 32.500 -0.035 0.000 0.713 105 K HN 0.535 nan 8.250 nan 0.000 0.443 106 E N 0.788 120.976 120.200 -0.020 0.000 2.033 106 E HA -0.286 4.063 4.350 -0.003 0.000 0.199 106 E C 2.079 178.684 176.600 0.008 0.000 1.011 106 E CA 1.567 57.966 56.400 -0.001 0.000 0.815 106 E CB -0.078 29.609 29.700 -0.022 0.000 0.755 106 E HN 0.240 nan 8.360 nan 0.000 0.451 107 M N 0.379 119.967 119.600 -0.021 0.000 2.088 107 M HA -0.259 4.220 4.480 -0.003 0.000 0.256 107 M C 2.392 178.713 176.300 0.036 0.000 1.071 107 M CA 1.941 57.234 55.300 -0.012 0.000 1.097 107 M CB -0.351 32.219 32.600 -0.049 0.000 1.315 107 M HN 0.422 nan 8.290 nan 0.000 0.406 108 C N -0.333 119.008 119.300 0.068 0.000 2.462 108 C HA -0.096 4.362 4.460 -0.003 0.000 0.278 108 C C 2.553 177.681 174.990 0.231 0.000 1.253 108 C CA 0.772 59.889 59.018 0.166 0.000 1.713 108 C CB -1.272 26.583 27.740 0.192 0.000 2.049 108 C HN 0.552 nan 8.230 nan 0.000 0.477 109 R N 0.786 121.434 120.500 0.248 0.000 2.170 109 R HA -0.153 4.186 4.340 -0.003 0.000 0.242 109 R C 2.419 178.760 176.300 0.068 0.000 1.145 109 R CA 1.531 57.757 56.100 0.210 0.000 0.984 109 R CB -0.438 29.977 30.300 0.192 0.000 0.869 109 R HN 0.577 nan 8.270 nan 0.000 0.455 110 S N 0.933 116.665 115.700 0.053 0.000 2.338 110 S HA -0.074 4.395 4.470 -0.003 0.000 0.218 110 S C 1.892 176.490 174.600 -0.003 0.000 1.032 110 S CA 0.718 58.924 58.200 0.010 0.000 0.999 110 S CB -0.183 63.017 63.200 -0.000 0.000 0.905 110 S HN 0.325 nan 8.310 nan 0.000 0.439 111 L N 1.296 122.532 121.223 0.021 0.000 2.021 111 L HA -0.201 4.137 4.340 -0.003 0.000 0.215 111 L C 2.845 179.750 176.870 0.058 0.000 1.074 111 L CA 2.112 56.962 54.840 0.016 0.000 0.760 111 L CB -0.425 41.691 42.059 0.094 0.000 0.889 111 L HN 0.414 nan 8.230 nan 0.000 0.433 112 R N -0.287 120.261 120.500 0.080 0.000 2.081 112 R HA -0.239 4.099 4.340 -0.003 0.000 0.235 112 R C 2.498 178.789 176.300 -0.015 0.000 1.131 112 R CA 1.746 57.859 56.100 0.022 0.000 0.960 112 R CB -0.255 29.867 30.300 -0.296 0.000 0.856 112 R HN 0.298 nan 8.270 nan 0.000 0.436 113 R N 0.177 120.647 120.500 -0.050 0.000 2.081 113 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 113 R C 2.324 178.600 176.300 -0.041 0.000 1.131 113 R CA 1.757 57.824 56.100 -0.056 0.000 0.960 113 R CB -0.284 29.986 30.300 -0.050 0.000 0.856 113 R HN 0.307 nan 8.270 nan 0.000 0.436 114 M N 0.113 119.682 119.600 -0.052 0.000 2.163 114 M HA -0.271 4.208 4.480 -0.003 0.000 0.258 114 M C 1.824 178.118 176.300 -0.011 0.000 1.071 114 M CA 2.050 57.307 55.300 -0.072 0.000 1.093 114 M CB -0.489 31.965 32.600 -0.242 0.000 1.285 114 M HN 0.206 nan 8.290 nan 0.000 0.420 115 F N 0.490 120.438 119.950 -0.004 0.000 2.202 115 F HA -0.267 4.258 4.527 -0.003 0.000 0.301 115 F C 2.218 178.004 175.800 -0.023 0.000 1.082 115 F CA 0.954 58.955 58.000 0.002 0.000 1.313 115 F CB -0.381 38.602 39.000 -0.029 0.000 1.024 115 F HN 0.222 nan 8.300 nan 0.000 0.495 116 L N -0.639 120.643 121.223 0.099 0.000 2.027 116 L HA -0.204 4.135 4.340 -0.003 0.000 0.206 116 L C 2.817 179.640 176.870 -0.079 0.000 1.074 116 L CA 1.164 56.002 54.840 -0.004 0.000 0.745 116 L CB -1.297 40.731 42.059 -0.052 0.000 0.898 116 L HN 0.131 nan 8.230 nan 0.000 0.433 117 A N -0.900 121.807 122.820 -0.188 0.000 1.948 117 A HA -0.159 4.160 4.320 -0.003 0.000 0.220 117 A C 0.929 178.210 177.584 -0.505 0.000 1.177 117 A CA 1.231 53.001 52.037 -0.446 0.000 0.636 117 A CB -0.612 17.939 19.000 -0.747 0.000 0.815 117 A HN 0.449 nan 8.150 nan 0.000 0.449 118 H N -0.525 118.536 119.070 -0.016 0.000 2.638 118 H HA 0.314 4.868 4.556 -0.003 0.000 0.303 118 H C 0.023 175.371 175.328 0.034 0.000 1.034 118 H CA -0.718 55.325 56.048 -0.009 0.000 1.225 118 H CB 0.378 30.110 29.762 -0.051 0.000 1.394 118 H HN 0.397 nan 8.280 nan 0.000 0.477 119 R N 2.411 122.969 120.500 0.097 0.000 2.538 119 R HA -0.163 4.176 4.340 -0.003 0.000 0.273 119 R C -0.111 176.253 176.300 0.107 0.000 0.967 119 R CA 0.726 56.874 56.100 0.079 0.000 1.101 119 R CB 0.087 30.416 30.300 0.048 0.000 0.908 119 R HN 0.693 nan 8.270 nan 0.000 0.411 120 D N 1.677 122.134 120.400 0.094 0.000 3.067 120 D HA -0.252 4.386 4.640 -0.003 0.000 0.216 120 D C 0.858 177.250 176.300 0.154 0.000 1.162 120 D CA 1.243 55.301 54.000 0.096 0.000 0.960 120 D CB -0.681 40.162 40.800 0.072 0.000 1.129 120 D HN 0.420 nan 8.370 nan 0.000 0.408 121 L N 0.180 121.539 121.223 0.228 0.000 2.141 121 L HA 0.071 4.410 4.340 -0.003 0.000 0.209 121 L C 2.425 179.580 176.870 0.476 0.000 1.094 121 L CA 2.360 57.396 54.840 0.327 0.000 0.763 121 L CB -0.571 41.663 42.059 0.292 0.000 0.908 121 L HN 0.167 nan 8.230 nan 0.000 0.437 122 A N -0.760 122.282 122.820 0.370 0.000 1.873 122 A HA -0.193 4.126 4.320 -0.003 0.000 0.215 122 A C 2.415 180.048 177.584 0.083 0.000 1.186 122 A CA 1.384 53.493 52.037 0.121 0.000 0.616 122 A CB -0.520 18.319 19.000 -0.268 0.000 0.823 122 A HN 0.386 nan 8.150 nan 0.000 0.442 123 R N -0.644 119.893 120.500 0.062 0.000 2.134 123 R HA -0.223 4.116 4.340 -0.003 0.000 0.248 123 R C 2.011 178.339 176.300 0.047 0.000 1.143 123 R CA 2.041 58.164 56.100 0.039 0.000 0.957 123 R CB -0.696 29.627 30.300 0.039 0.000 0.867 123 R HN 0.623 nan 8.270 nan 0.000 0.441 124 I N 0.163 120.789 120.570 0.093 0.000 2.127 124 I HA -0.325 3.843 4.170 -0.003 0.000 0.241 124 I C 2.591 178.694 176.117 -0.023 0.000 1.075 124 I CA 1.567 62.906 61.300 0.065 0.000 1.334 124 I CB -0.413 37.687 38.000 0.166 0.000 1.040 124 I HN 0.241 nan 8.210 nan 0.000 0.405 125 A N 1.032 123.881 122.820 0.048 0.000 1.978 125 A HA -0.232 4.087 4.320 -0.003 0.000 0.220 125 A C 2.245 179.779 177.584 -0.084 0.000 1.170 125 A CA 2.051 54.042 52.037 -0.076 0.000 0.636 125 A CB -1.028 18.128 19.000 0.261 0.000 0.810 125 A HN 0.615 nan 8.150 nan 0.000 0.448 126 I N -0.531 120.016 120.570 -0.038 0.000 2.208 126 I HA -0.191 3.977 4.170 -0.003 0.000 0.245 126 I C 1.199 177.288 176.117 -0.046 0.000 1.097 126 I CA 2.257 63.534 61.300 -0.038 0.000 1.363 126 I CB -0.386 37.598 38.000 -0.027 0.000 1.051 126 I HN 0.409 nan 8.210 nan 0.000 0.413 127 D N 1.422 121.789 120.400 -0.055 0.000 2.643 127 D HA 0.157 4.796 4.640 -0.003 0.000 0.244 127 D C -0.109 176.143 176.300 -0.079 0.000 1.257 127 D CA -0.339 53.630 54.000 -0.052 0.000 0.831 127 D CB 0.163 40.944 40.800 -0.032 0.000 1.043 127 D HN 0.449 nan 8.370 nan 0.000 0.488 128 R N 0.325 120.747 120.500 -0.130 0.000 2.673 128 R HA 0.357 4.695 4.340 -0.003 0.000 0.281 128 R C -0.200 175.986 176.300 -0.190 0.000 0.991 128 R CA -1.004 54.989 56.100 -0.179 0.000 0.896 128 R CB 2.703 32.846 30.300 -0.263 0.000 1.201 128 R HN 0.018 nan 8.270 nan 0.000 0.457 129 V N -0.033 119.799 119.914 -0.137 0.000 2.572 129 V HA 0.210 4.328 4.120 -0.003 0.000 0.291 129 V C -1.888 174.145 176.094 -0.102 0.000 1.039 129 V CA -1.221 61.025 62.300 -0.090 0.000 1.055 129 V CB 0.219 32.013 31.823 -0.049 0.000 0.969 129 V HN 0.671 nan 8.190 nan 0.000 0.482 130 P HA 0.366 nan 4.420 nan 0.000 0.237 130 P C -0.519 176.806 177.300 0.041 0.000 1.723 130 P CA -0.148 62.957 63.100 0.009 0.000 0.882 130 P CB 0.010 31.734 31.700 0.040 0.000 1.810 131 L N 0.291 121.528 121.223 0.024 0.000 2.400 131 L HA 0.832 5.170 4.340 -0.003 0.000 0.264 131 L C 0.837 177.738 176.870 0.050 0.000 1.061 131 L CA 0.438 55.297 54.840 0.031 0.000 0.799 131 L CB 0.875 42.941 42.059 0.012 0.000 1.240 131 L HN 0.411 nan 8.230 nan 0.000 0.461 132 G N 0.957 109.779 108.800 0.036 0.000 2.525 132 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.685 132 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.685 132 G C -2.533 172.382 174.900 0.025 0.000 1.285 132 G CA -0.535 44.586 45.100 0.034 0.000 0.849 132 G HN 0.446 nan 8.290 nan 0.000 0.653 133 P HA -0.267 nan 4.420 nan 0.000 0.214 133 P C 1.796 179.098 177.300 0.004 0.000 1.099 133 P CA 2.111 65.214 63.100 0.006 0.000 0.976 133 P CB -0.078 31.622 31.700 -0.001 0.000 0.774 134 N N -0.865 117.834 118.700 -0.002 0.000 2.149 134 N HA -0.120 4.618 4.740 -0.003 0.000 0.188 134 N C 2.018 177.532 175.510 0.007 0.000 1.019 134 N CA 1.720 54.764 53.050 -0.011 0.000 0.857 134 N CB -1.187 37.279 38.487 -0.035 0.000 0.997 134 N HN 0.261 nan 8.380 nan 0.000 0.426 135 G N 1.727 110.546 108.800 0.032 0.000 2.491 135 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.218 135 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.218 135 G C 1.463 176.385 174.900 0.037 0.000 1.180 135 G CA 1.412 46.544 45.100 0.054 0.000 0.774 135 G HN 0.392 nan 8.290 nan 0.000 0.562 136 M N -0.271 119.344 119.600 0.026 0.000 2.510 136 M HA 0.343 4.822 4.480 -0.003 0.000 0.256 136 M C 2.011 178.320 176.300 0.015 0.000 1.132 136 M CA 0.223 55.535 55.300 0.021 0.000 1.105 136 M CB 0.269 32.880 32.600 0.019 0.000 1.375 136 M HN -0.051 nan 8.290 nan 0.000 0.477 137 V N 1.358 121.279 119.914 0.010 0.000 2.913 137 V HA -0.099 4.020 4.120 -0.003 0.000 0.260 137 V C 2.326 178.423 176.094 0.006 0.000 1.098 137 V CA 2.107 64.410 62.300 0.006 0.000 1.121 137 V CB -1.024 30.799 31.823 -0.001 0.000 0.714 137 V HN 0.695 nan 8.190 nan 0.000 0.487 138 G N -1.627 107.178 108.800 0.009 0.000 2.437 138 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.212 138 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.212 138 G C 1.571 176.481 174.900 0.016 0.000 1.174 138 G CA 0.313 45.418 45.100 0.008 0.000 0.811 138 G HN 0.318 nan 8.290 nan 0.000 0.537 139 M N 0.300 119.914 119.600 0.023 0.000 2.108 139 M HA -0.096 4.382 4.480 -0.003 0.000 0.261 139 M C 2.463 178.777 176.300 0.023 0.000 1.066 139 M CA 1.762 57.077 55.300 0.025 0.000 1.107 139 M CB -0.163 32.453 32.600 0.027 0.000 1.356 139 M HN 0.283 nan 8.290 nan 0.000 0.406 140 E N 0.775 120.988 120.200 0.021 0.000 2.070 140 E HA -0.210 4.138 4.350 -0.003 0.000 0.197 140 E C 1.764 178.378 176.600 0.022 0.000 1.004 140 E CA 1.895 58.307 56.400 0.021 0.000 0.805 140 E CB -0.070 29.641 29.700 0.018 0.000 0.744 140 E HN 0.413 nan 8.360 nan 0.000 0.451 141 R N -0.862 119.648 120.500 0.017 0.000 2.153 141 R HA 0.040 4.378 4.340 -0.003 0.000 0.218 141 R C 2.450 178.760 176.300 0.017 0.000 1.072 141 R CA 1.354 57.464 56.100 0.016 0.000 0.990 141 R CB -0.303 30.002 30.300 0.008 0.000 0.889 141 R HN 0.136 nan 8.270 nan 0.000 0.452 142 T N 1.047 115.611 114.554 0.017 0.000 2.708 142 T HA -0.092 4.256 4.350 -0.003 0.000 0.266 142 T C 1.804 176.524 174.700 0.034 0.000 1.037 142 T CA 1.122 63.232 62.100 0.018 0.000 1.146 142 T CB -0.002 68.877 68.868 0.017 0.000 0.865 142 T HN 0.040 nan 8.240 nan 0.000 0.435 143 M N 1.396 121.019 119.600 0.038 0.000 2.117 143 M HA -0.049 4.430 4.480 -0.003 0.000 0.262 143 M C 2.161 178.498 176.300 0.062 0.000 1.065 143 M CA 1.334 56.664 55.300 0.049 0.000 1.114 143 M CB -1.653 30.973 32.600 0.042 0.000 1.361 143 M HN 0.206 nan 8.290 nan 0.000 0.408 144 N N 0.983 119.715 118.700 0.054 0.000 2.007 144 N HA -0.200 4.538 4.740 -0.003 0.000 0.197 144 N C 1.649 177.215 175.510 0.092 0.000 1.050 144 N CA 1.697 54.784 53.050 0.061 0.000 0.856 144 N CB -0.508 38.007 38.487 0.046 0.000 1.050 144 N HN 0.216 nan 8.380 nan 0.000 0.423 145 L N 0.415 121.690 121.223 0.087 0.000 2.051 145 L HA -0.171 4.168 4.340 -0.003 0.000 0.214 145 L C 2.050 179.084 176.870 0.273 0.000 1.076 145 L CA 1.574 56.488 54.840 0.122 0.000 0.758 145 L CB -0.473 41.597 42.059 0.019 0.000 0.890 145 L HN 0.330 nan 8.230 nan 0.000 0.433 146 L N -1.162 120.196 121.223 0.225 0.000 1.988 146 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 146 L C 2.731 179.765 176.870 0.272 0.000 1.071 146 L CA 1.388 56.434 54.840 0.342 0.000 0.744 146 L CB -0.697 41.484 42.059 0.203 0.000 0.893 146 L HN 0.184 nan 8.230 nan 0.000 0.433 147 R N -0.171 120.418 120.500 0.149 0.000 2.170 147 R HA -0.185 4.153 4.340 -0.003 0.000 0.242 147 R C 2.436 178.785 176.300 0.081 0.000 1.145 147 R CA 1.526 57.678 56.100 0.087 0.000 0.984 147 R CB -0.524 29.817 30.300 0.068 0.000 0.869 147 R HN 0.297 nan 8.270 nan 0.000 0.455 148 S N 0.109 115.896 115.700 0.145 0.000 2.507 148 S HA -0.054 4.415 4.470 -0.003 0.000 0.235 148 S C 1.556 176.182 174.600 0.043 0.000 0.988 148 S CA 1.002 59.285 58.200 0.138 0.000 0.944 148 S CB 0.001 63.323 63.200 0.204 0.000 0.762 148 S HN 0.508 nan 8.310 nan 0.000 0.526 149 G N -0.325 108.433 108.800 -0.070 0.000 3.383 149 G HA2 0.417 4.375 3.960 -0.003 0.000 0.251 149 G HA3 0.417 4.375 3.960 -0.003 0.000 0.251 149 G C 0.865 175.484 174.900 -0.469 0.000 1.203 149 G CA -0.000 44.644 45.100 -0.760 0.000 0.852 149 G HN 1.048 nan 8.290 nan 0.000 0.531 150 G N -0.328 108.347 108.800 -0.208 0.000 2.323 150 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.292 150 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.292 150 G C -0.030 174.811 174.900 -0.097 0.000 1.040 150 G CA 0.085 45.109 45.100 -0.126 0.000 0.942 150 G HN 0.439 nan 8.290 nan 0.000 0.506 151 L N 1.782 122.957 121.223 -0.080 0.000 2.307 151 L HA 0.528 4.866 4.340 -0.003 0.000 0.284 151 L C 1.245 178.097 176.870 -0.030 0.000 1.023 151 L CA -1.174 53.620 54.840 -0.077 0.000 0.810 151 L CB 1.033 43.041 42.059 -0.084 0.000 1.231 151 L HN 0.483 nan 8.230 nan 0.000 0.423 152 H N 0.778 119.850 119.070 0.003 0.000 2.548 152 H HA 0.239 4.793 4.556 -0.003 0.000 0.366 152 H C -0.344 175.003 175.328 0.031 0.000 1.433 152 H CA -0.705 55.350 56.048 0.012 0.000 1.443 152 H CB 0.593 30.357 29.762 0.003 0.000 1.594 152 H HN 0.558 nan 8.280 nan 0.000 0.608 153 D N 0.498 120.992 120.400 0.157 0.000 2.096 153 D HA -0.161 4.477 4.640 -0.003 0.000 0.200 153 D C 1.834 178.172 176.300 0.064 0.000 0.980 153 D CA 1.044 55.097 54.000 0.088 0.000 0.860 153 D CB -0.330 40.525 40.800 0.092 0.000 1.005 153 D HN 0.628 nan 8.370 nan 0.000 0.449 154 E N 0.148 120.413 120.200 0.109 0.000 2.147 154 E HA -0.208 4.140 4.350 -0.003 0.000 0.199 154 E C 2.189 178.823 176.600 0.056 0.000 1.005 154 E CA 0.618 57.073 56.400 0.092 0.000 0.810 154 E CB -0.204 29.560 29.700 0.106 0.000 0.736 154 E HN 0.087 nan 8.360 nan 0.000 0.460 155 L N 0.404 121.580 121.223 -0.078 0.000 2.072 155 L HA -0.058 4.280 4.340 -0.003 0.000 0.205 155 L C 2.203 179.046 176.870 -0.045 0.000 1.079 155 L CA 1.842 56.596 54.840 -0.144 0.000 0.752 155 L CB -0.450 41.316 42.059 -0.489 0.000 0.906 155 L HN -0.001 nan 8.230 nan 0.000 0.436 156 A N -0.740 122.042 122.820 -0.063 0.000 1.969 156 A HA -0.001 4.318 4.320 -0.003 0.000 0.218 156 A C 2.370 179.986 177.584 0.053 0.000 1.169 156 A CA 1.435 53.485 52.037 0.022 0.000 0.635 156 A CB -0.936 18.081 19.000 0.029 0.000 0.810 156 A HN 0.533 nan 8.150 nan 0.000 0.445 157 A N -0.896 121.962 122.820 0.064 0.000 1.824 157 A HA -0.118 4.200 4.320 -0.003 0.000 0.215 157 A C 2.122 179.761 177.584 0.091 0.000 1.209 157 A CA 1.642 53.725 52.037 0.078 0.000 0.614 157 A CB -1.206 17.848 19.000 0.090 0.000 0.852 157 A HN 0.669 nan 8.150 nan 0.000 0.447 158 Y N 0.917 121.226 120.300 0.016 0.000 2.114 158 Y HA -0.193 4.355 4.550 -0.002 0.000 0.282 158 Y C 2.517 178.433 175.900 0.027 0.000 1.165 158 Y CA 1.762 59.875 58.100 0.021 0.000 1.148 158 Y CB -0.888 37.583 38.460 0.017 0.000 0.972 158 Y HN 0.288 nan 8.280 nan 0.000 0.504 159 G N -0.478 108.390 108.800 0.115 0.000 2.599 159 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.219 159 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.219 159 G C 1.941 176.817 174.900 -0.041 0.000 1.193 159 G CA 1.281 46.415 45.100 0.056 0.000 0.778 159 G HN 0.661 nan 8.290 nan 0.000 0.589 160 G N 0.494 109.280 108.800 -0.024 0.000 2.476 160 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.218 160 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.218 160 G C 1.522 176.380 174.900 -0.071 0.000 1.164 160 G CA 1.454 46.539 45.100 -0.025 0.000 0.768 160 G HN 0.454 nan 8.290 nan 0.000 0.560 161 D N 0.396 120.701 120.400 -0.159 0.000 2.177 161 D HA -0.172 4.466 4.640 -0.003 0.000 0.189 161 D C 2.513 178.687 176.300 -0.209 0.000 1.002 161 D CA 1.436 55.303 54.000 -0.221 0.000 0.845 161 D CB -0.355 40.199 40.800 -0.410 0.000 0.960 161 D HN 0.202 nan 8.370 nan 0.000 0.447 162 L N 0.437 121.457 121.223 -0.339 0.000 2.012 162 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 162 L C 2.665 179.551 176.870 0.026 0.000 1.073 162 L CA 1.277 56.018 54.840 -0.165 0.000 0.748 162 L CB -0.455 41.528 42.059 -0.127 0.000 0.891 162 L HN 0.125 nan 8.230 nan 0.000 0.431 163 L N -1.074 120.169 121.223 0.033 0.000 1.989 163 L HA -0.255 4.083 4.340 -0.003 0.000 0.211 163 L C 2.780 179.750 176.870 0.166 0.000 1.071 163 L CA 1.840 56.758 54.840 0.131 0.000 0.749 163 L CB -0.953 41.152 42.059 0.077 0.000 0.890 163 L HN 0.508 nan 8.230 nan 0.000 0.431 164 S N -1.408 114.349 115.700 0.096 0.000 2.382 164 S HA -0.189 4.280 4.470 -0.003 0.000 0.228 164 S C 1.953 176.609 174.600 0.093 0.000 1.027 164 S CA 1.621 59.888 58.200 0.111 0.000 0.991 164 S CB -0.848 62.408 63.200 0.093 0.000 0.823 164 S HN 0.426 nan 8.310 nan 0.000 0.469 165 T N 2.008 116.601 114.554 0.064 0.000 2.643 165 T HA -0.054 4.294 4.350 -0.003 0.000 0.264 165 T C 1.322 176.075 174.700 0.089 0.000 1.045 165 T CA 1.476 63.608 62.100 0.052 0.000 1.155 165 T CB -0.831 68.054 68.868 0.029 0.000 0.863 165 T HN 0.443 nan 8.240 nan 0.000 0.420 166 F N 2.548 122.502 119.950 0.007 0.000 2.063 166 F HA -0.207 4.318 4.527 -0.002 0.000 0.298 166 F C 2.261 178.097 175.800 0.061 0.000 1.109 166 F CA 1.067 59.082 58.000 0.025 0.000 1.212 166 F CB -0.943 38.065 39.000 0.013 0.000 0.973 166 F HN -0.041 nan 8.300 nan 0.000 0.480 167 V N 0.680 120.480 119.914 -0.191 0.000 2.343 167 V HA -0.322 3.796 4.120 -0.003 0.000 0.247 167 V C 2.454 178.407 176.094 -0.235 0.000 1.051 167 V CA 2.214 64.408 62.300 -0.176 0.000 1.036 167 V CB -1.765 30.134 31.823 0.127 0.000 0.654 167 V HN 0.619 nan 8.190 nan 0.000 0.451 168 T N 0.414 114.842 114.554 -0.209 0.000 2.555 168 T HA -0.294 4.054 4.350 -0.003 0.000 0.264 168 T C 2.065 176.550 174.700 -0.358 0.000 1.083 168 T CA 1.843 63.695 62.100 -0.413 0.000 1.179 168 T CB -1.045 67.692 68.868 -0.219 0.000 0.863 168 T HN 0.545 nan 8.240 nan 0.000 0.412 169 A N 2.080 124.771 122.820 -0.216 0.000 1.909 169 A HA -0.296 4.023 4.320 -0.003 0.000 0.221 169 A C 2.413 179.885 177.584 -0.186 0.000 1.223 169 A CA 2.323 54.266 52.037 -0.156 0.000 0.658 169 A CB -1.076 17.880 19.000 -0.073 0.000 0.831 169 A HN 0.580 nan 8.150 nan 0.000 0.462 170 E N -0.534 119.511 120.200 -0.259 0.000 2.070 170 E HA -0.228 4.120 4.350 -0.003 0.000 0.197 170 E C 2.400 178.878 176.600 -0.204 0.000 1.004 170 E CA 1.472 57.740 56.400 -0.221 0.000 0.805 170 E CB -0.539 28.995 29.700 -0.275 0.000 0.744 170 E HN 0.592 nan 8.360 nan 0.000 0.451 171 A N 0.938 123.581 122.820 -0.295 0.000 1.902 171 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 171 A C 2.439 179.892 177.584 -0.219 0.000 1.181 171 A CA 1.091 52.946 52.037 -0.303 0.000 0.623 171 A CB -0.683 17.972 19.000 -0.575 0.000 0.818 171 A HN 0.217 nan 8.150 nan 0.000 0.443 172 L N -0.734 120.355 121.223 -0.222 0.000 1.989 172 L HA -0.234 4.105 4.340 -0.003 0.000 0.211 172 L C 2.756 179.578 176.870 -0.080 0.000 1.071 172 L CA 1.765 56.528 54.840 -0.129 0.000 0.749 172 L CB -0.617 41.375 42.059 -0.112 0.000 0.890 172 L HN 0.465 nan 8.230 nan 0.000 0.431 173 E N -0.415 119.740 120.200 -0.075 0.000 2.086 173 E HA -0.302 4.047 4.350 -0.003 0.000 0.200 173 E C 2.205 178.788 176.600 -0.029 0.000 1.012 173 E CA 1.553 57.932 56.400 -0.036 0.000 0.812 173 E CB -0.068 29.615 29.700 -0.029 0.000 0.743 173 E HN 0.400 nan 8.360 nan 0.000 0.453 174 Q N 0.229 119.997 119.800 -0.052 0.000 2.096 174 Q HA -0.083 4.255 4.340 -0.003 0.000 0.197 174 Q C 2.238 178.217 176.000 -0.034 0.000 0.964 174 Q CA 1.000 56.777 55.803 -0.044 0.000 0.838 174 Q CB -0.431 28.264 28.738 -0.071 0.000 0.906 174 Q HN 0.118 nan 8.270 nan 0.000 0.444 175 S N 0.661 116.335 115.700 -0.044 0.000 2.393 175 S HA -0.197 4.271 4.470 -0.003 0.000 0.234 175 S C 1.388 175.979 174.600 -0.015 0.000 1.064 175 S CA 2.033 60.217 58.200 -0.026 0.000 1.088 175 S CB -0.328 62.854 63.200 -0.030 0.000 0.939 175 S HN 0.503 nan 8.310 nan 0.000 0.448 176 S N 1.064 116.756 115.700 -0.014 0.000 2.704 176 S HA 0.488 4.956 4.470 -0.003 0.000 0.241 176 S C 0.137 174.741 174.600 0.006 0.000 1.264 176 S CA -0.830 57.366 58.200 -0.006 0.000 1.236 176 S CB -0.047 63.148 63.200 -0.008 0.000 0.928 176 S HN 0.429 nan 8.310 nan 0.000 0.492 184 G N 1.501 110.299 108.800 -0.004 0.000 2.833 184 G HA2 -0.345 3.614 3.960 -0.003 0.000 0.260 184 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.260 184 G C 0.025 174.926 174.900 0.001 0.000 1.412 184 G CA 0.062 45.160 45.100 -0.004 0.000 0.986 184 G HN 0.396 nan 8.290 nan 0.000 0.556 185 R N 1.397 121.899 120.500 0.003 0.000 3.907 185 R HA 0.355 4.693 4.340 -0.003 0.000 0.241 185 R C 1.299 177.609 176.300 0.016 0.000 1.784 185 R CA 0.368 56.475 56.100 0.011 0.000 1.509 185 R CB -0.099 30.206 30.300 0.008 0.000 1.275 185 R HN 0.430 nan 8.270 nan 0.000 0.642 186 E N -0.065 120.144 120.200 0.015 0.000 2.162 186 E HA -0.045 4.304 4.350 -0.003 0.000 0.193 186 E C 1.424 178.043 176.600 0.031 0.000 0.953 186 E CA 0.895 57.306 56.400 0.018 0.000 0.849 186 E CB 0.235 29.941 29.700 0.010 0.000 0.810 186 E HN 0.319 nan 8.360 nan 0.000 0.470 187 Q N 0.299 120.115 119.800 0.027 0.000 2.020 187 Q HA -0.094 4.245 4.340 -0.003 0.000 0.202 187 Q C 2.176 178.224 176.000 0.080 0.000 0.982 187 Q CA 1.671 57.493 55.803 0.032 0.000 0.838 187 Q CB -0.270 28.468 28.738 0.000 0.000 0.899 187 Q HN 0.255 nan 8.270 nan 0.000 0.423 188 A N 1.090 123.959 122.820 0.082 0.000 1.902 188 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 188 A C 2.270 179.931 177.584 0.128 0.000 1.181 188 A CA 1.615 53.736 52.037 0.140 0.000 0.623 188 A CB -1.353 17.703 19.000 0.094 0.000 0.818 188 A HN 0.486 nan 8.150 nan 0.000 0.443 189 G N -0.233 108.610 108.800 0.071 0.000 2.586 189 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 189 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 189 G C 1.531 176.459 174.900 0.046 0.000 1.216 189 G CA 1.685 46.809 45.100 0.041 0.000 0.786 189 G HN 0.370 nan 8.290 nan 0.000 0.583 190 V N 0.526 120.480 119.914 0.066 0.000 2.358 190 V HA -0.091 4.027 4.120 -0.003 0.000 0.246 190 V C 2.342 178.505 176.094 0.116 0.000 1.047 190 V CA 1.721 64.064 62.300 0.070 0.000 1.035 190 V CB -0.730 31.132 31.823 0.066 0.000 0.658 190 V HN 0.343 nan 8.190 nan 0.000 0.452 191 F N 2.034 121.985 119.950 0.002 0.000 2.043 191 F HA -0.255 4.270 4.527 -0.003 0.000 0.297 191 F C 2.345 178.155 175.800 0.017 0.000 1.121 191 F CA 1.575 59.577 58.000 0.004 0.000 1.199 191 F CB -0.990 38.009 39.000 -0.002 0.000 0.968 191 F HN 0.084 nan 8.300 nan 0.000 0.478 192 A N -0.188 122.547 122.820 -0.142 0.000 1.892 192 A HA -0.300 4.018 4.320 -0.003 0.000 0.218 192 A C 2.262 179.769 177.584 -0.127 0.000 1.188 192 A CA 2.223 54.130 52.037 -0.216 0.000 0.631 192 A CB -1.378 17.579 19.000 -0.071 0.000 0.822 192 A HN 0.587 nan 8.150 nan 0.000 0.447 193 D N -1.154 119.213 120.400 -0.054 0.000 2.144 193 D HA -0.125 4.514 4.640 -0.003 0.000 0.200 193 D C 2.133 178.447 176.300 0.024 0.000 0.978 193 D CA 1.300 55.288 54.000 -0.020 0.000 0.833 193 D CB -0.043 40.740 40.800 -0.029 0.000 0.961 193 D HN 0.646 nan 8.370 nan 0.000 0.470 194 Q N 0.007 119.809 119.800 0.004 0.000 2.167 194 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 194 Q C 2.185 178.182 176.000 -0.004 0.000 0.970 194 Q CA 0.455 56.273 55.803 0.025 0.000 0.855 194 Q CB 0.043 28.814 28.738 0.055 0.000 0.911 194 Q HN 0.195 nan 8.270 nan 0.000 0.438 195 L N -0.102 121.040 121.223 -0.136 0.000 2.046 195 L HA -0.187 4.152 4.340 -0.003 0.000 0.208 195 L C 2.137 179.000 176.870 -0.011 0.000 1.077 195 L CA 2.096 56.843 54.840 -0.155 0.000 0.747 195 L CB -0.570 41.242 42.059 -0.412 0.000 0.896 195 L HN 0.228 nan 8.230 nan 0.000 0.432 196 H N -1.305 117.711 119.070 -0.091 0.000 2.491 196 H HA 0.009 4.563 4.556 -0.003 0.000 0.290 196 H C 1.990 177.302 175.328 -0.026 0.000 1.050 196 H CA 1.374 57.389 56.048 -0.054 0.000 1.309 196 H CB -0.035 29.692 29.762 -0.058 0.000 1.392 196 H HN 0.427 nan 8.280 nan 0.000 0.554 197 G N -0.893 107.974 108.800 0.111 0.000 2.396 197 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.214 197 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.214 197 G C 1.524 176.444 174.900 0.034 0.000 1.166 197 G CA 0.510 45.655 45.100 0.076 0.000 0.793 197 G HN 0.556 nan 8.290 nan 0.000 0.533 198 Y N 1.011 121.269 120.300 -0.069 0.000 2.224 198 Y HA -0.018 4.531 4.550 -0.003 0.000 0.289 198 Y C 2.512 178.333 175.900 -0.132 0.000 1.146 198 Y CA 1.166 59.212 58.100 -0.090 0.000 1.182 198 Y CB -0.094 38.314 38.460 -0.086 0.000 0.983 198 Y HN 0.086 nan 8.280 nan 0.000 0.524 199 L N 0.477 121.617 121.223 -0.137 0.000 1.976 199 L HA -0.271 4.067 4.340 -0.003 0.000 0.209 199 L C 2.894 179.598 176.870 -0.276 0.000 1.071 199 L CA 2.134 56.827 54.840 -0.244 0.000 0.746 199 L CB -1.056 40.899 42.059 -0.173 0.000 0.890 199 L HN 0.286 nan 8.230 nan 0.000 0.432 200 K N 0.032 120.289 120.400 -0.239 0.000 2.097 200 K HA -0.165 4.154 4.320 -0.003 0.000 0.206 200 K C 1.959 178.465 176.600 -0.156 0.000 1.049 200 K CA 1.752 57.928 56.287 -0.185 0.000 0.933 200 K CB -1.310 31.088 32.500 -0.170 0.000 0.717 200 K HN 0.602 nan 8.250 nan 0.000 0.442 201 S N -0.227 115.368 115.700 -0.175 0.000 2.650 201 S HA 0.223 4.692 4.470 -0.003 0.000 0.219 201 S C 0.665 175.119 174.600 -0.243 0.000 0.960 201 S CA -0.346 57.757 58.200 -0.160 0.000 0.925 201 S CB -0.486 62.647 63.200 -0.111 0.000 0.775 201 S HN 0.304 nan 8.310 nan 0.000 0.525 202 L N 2.706 123.720 121.223 -0.350 0.000 2.464 202 L HA 0.438 4.776 4.340 -0.003 0.000 0.264 202 L C -2.380 174.401 176.870 -0.149 0.000 1.199 202 L CA -1.847 52.747 54.840 -0.410 0.000 0.818 202 L CB -0.165 41.533 42.059 -0.601 0.000 1.102 202 L HN 0.026 nan 8.230 nan 0.000 0.473 203 P HA 0.175 nan 4.420 nan 0.000 0.276 203 P C -0.519 176.870 177.300 0.148 0.000 1.230 203 P CA -0.220 62.930 63.100 0.084 0.000 0.776 203 P CB 0.856 32.635 31.700 0.131 0.000 0.888 204 A N 2.748 125.613 122.820 0.075 0.000 1.930 204 A HA -0.103 4.215 4.320 -0.003 0.000 0.215 204 A C 1.966 179.579 177.584 0.048 0.000 1.176 204 A CA 1.989 54.065 52.037 0.065 0.000 0.632 204 A CB -1.724 17.296 19.000 0.034 0.000 0.819 204 A HN 0.594 nan 8.150 nan 0.000 0.445 205 T N -3.174 111.396 114.554 0.027 0.000 2.821 205 T HA -0.067 4.282 4.350 -0.003 0.000 0.267 205 T C 1.865 176.526 174.700 -0.064 0.000 1.046 205 T CA 1.966 64.059 62.100 -0.012 0.000 1.139 205 T CB -0.386 68.475 68.868 -0.012 0.000 0.871 205 T HN 0.217 nan 8.240 nan 0.000 0.454 206 S N 0.181 115.829 115.700 -0.087 0.000 2.503 206 S HA 0.361 4.830 4.470 -0.003 0.000 0.217 206 S C -0.016 174.181 174.600 -0.673 0.000 0.999 206 S CA -0.173 57.819 58.200 -0.347 0.000 0.914 206 S CB -0.094 62.879 63.200 -0.378 0.000 0.782 206 S HN 0.581 nan 8.310 nan 0.000 0.520 207 F N 1.288 121.221 119.950 -0.028 0.000 2.566 207 F HA 0.336 4.861 4.527 -0.003 0.000 0.347 207 F C -1.932 173.854 175.800 -0.023 0.000 1.515 207 F CA -1.907 56.076 58.000 -0.029 0.000 1.103 207 F CB 1.118 40.090 39.000 -0.047 0.000 1.385 207 F HN -0.025 nan 8.300 nan 0.000 0.560 208 P HA -0.178 nan 4.420 nan 0.000 0.215 208 P C 1.036 178.386 177.300 0.082 0.000 1.157 208 P CA 1.607 64.741 63.100 0.056 0.000 0.868 208 P CB 0.370 32.070 31.700 -0.001 0.000 0.788 209 N N 0.097 118.838 118.700 0.069 0.000 2.084 209 N HA -0.073 4.666 4.740 -0.003 0.000 0.190 209 N C 2.017 177.599 175.510 0.120 0.000 1.030 209 N CA 1.134 54.229 53.050 0.075 0.000 0.849 209 N CB -0.548 37.967 38.487 0.047 0.000 1.012 209 N HN 0.219 nan 8.380 nan 0.000 0.423 210 L N 0.840 122.133 121.223 0.117 0.000 2.156 210 L HA -0.049 4.289 4.340 -0.003 0.000 0.208 210 L C 2.396 179.275 176.870 0.015 0.000 1.095 210 L CA 0.577 55.457 54.840 0.067 0.000 0.770 210 L CB -0.502 41.595 42.059 0.062 0.000 0.914 210 L HN -0.049 nan 8.230 nan 0.000 0.439 211 V N -0.298 119.640 119.914 0.039 0.000 2.343 211 V HA -0.330 3.789 4.120 -0.003 0.000 0.247 211 V C 2.426 178.528 176.094 0.014 0.000 1.051 211 V CA 2.084 64.383 62.300 -0.002 0.000 1.036 211 V CB -0.666 31.175 31.823 0.030 0.000 0.654 211 V HN 0.498 nan 8.190 nan 0.000 0.451 212 H N -0.973 118.085 119.070 -0.020 0.000 2.462 212 H HA 0.072 4.627 4.556 -0.003 0.000 0.292 212 H C 1.460 176.777 175.328 -0.017 0.000 1.049 212 H CA 1.244 57.284 56.048 -0.014 0.000 1.334 212 H CB 0.159 29.921 29.762 -0.000 0.000 1.404 212 H HN 0.341 nan 8.280 nan 0.000 0.544 213 L N -0.388 120.866 121.223 0.052 0.000 3.168 213 L HA 0.353 4.692 4.340 -0.003 0.000 0.277 213 L C 1.810 178.662 176.870 -0.030 0.000 1.245 213 L CA 0.258 55.115 54.840 0.027 0.000 1.035 213 L CB 0.449 42.562 42.059 0.090 0.000 1.399 213 L HN 0.259 nan 8.230 nan 0.000 0.580 214 A N 0.447 123.199 122.820 -0.113 0.000 1.986 214 A HA -0.119 4.199 4.320 -0.003 0.000 0.220 214 A C 2.169 179.684 177.584 -0.116 0.000 1.171 214 A CA 2.023 53.921 52.037 -0.232 0.000 0.640 214 A CB -0.600 18.092 19.000 -0.514 0.000 0.811 214 A HN 0.471 nan 8.150 nan 0.000 0.451 215 G N 0.038 108.850 108.800 0.021 0.000 2.616 215 G HA2 -0.072 3.887 3.960 -0.003 0.000 0.215 215 G HA3 -0.072 3.887 3.960 -0.003 0.000 0.215 215 G C -0.282 174.676 174.900 0.097 0.000 1.284 215 G CA 0.999 46.207 45.100 0.179 0.000 0.823 215 G HN 0.446 nan 8.290 nan 0.000 0.569 216 P HA -0.124 nan 4.420 nan 0.000 0.220 216 P C 1.406 178.734 177.300 0.047 0.000 1.144 216 P CA 1.048 64.176 63.100 0.048 0.000 0.808 216 P CB -0.025 31.701 31.700 0.044 0.000 0.763 217 I N -0.603 119.992 120.570 0.042 0.000 2.364 217 I HA -0.107 4.061 4.170 -0.003 0.000 0.241 217 I C 2.296 178.433 176.117 0.032 0.000 1.082 217 I CA 1.710 63.031 61.300 0.034 0.000 1.401 217 I CB -1.065 36.947 38.000 0.019 0.000 1.126 217 I HN -0.053 nan 8.210 nan 0.000 0.429 218 T N -1.887 112.693 114.554 0.044 0.000 3.072 218 T HA -0.014 4.335 4.350 -0.003 0.000 0.266 218 T C 1.195 175.915 174.700 0.033 0.000 1.127 218 T CA 0.196 62.317 62.100 0.034 0.000 1.107 218 T CB -0.538 68.382 68.868 0.085 0.000 0.910 218 T HN 0.186 nan 8.240 nan 0.000 0.513 219 S N 2.212 117.941 115.700 0.047 0.000 2.784 219 S HA 0.027 4.495 4.470 -0.003 0.000 0.322 219 S C 0.672 175.286 174.600 0.023 0.000 1.234 219 S CA -0.530 57.688 58.200 0.029 0.000 1.064 219 S CB -0.438 62.785 63.200 0.037 0.000 0.787 219 S HN 0.637 nan 8.310 nan 0.000 0.506 220 L N 2.812 124.042 121.223 0.011 0.000 3.073 220 L HA 0.585 4.924 4.340 -0.003 0.000 0.242 220 L C -0.138 176.741 176.870 0.016 0.000 1.317 220 L CA -0.430 54.420 54.840 0.016 0.000 1.081 220 L CB 0.239 42.306 42.059 0.012 0.000 1.456 220 L HN 0.401 nan 8.230 nan 0.000 0.525 221 D N 0.985 121.399 120.400 0.024 0.000 2.505 221 D HA 0.110 4.748 4.640 -0.003 0.000 0.242 221 D C 1.371 177.699 176.300 0.047 0.000 1.136 221 D CA 0.301 54.319 54.000 0.029 0.000 0.954 221 D CB 1.510 42.327 40.800 0.029 0.000 1.002 221 D HN 0.529 nan 8.370 nan 0.000 0.512 222 S N 1.711 117.435 115.700 0.039 0.000 2.383 222 S HA -0.161 4.307 4.470 -0.003 0.000 0.227 222 S C 1.451 176.107 174.600 0.093 0.000 1.026 222 S CA 0.732 58.964 58.200 0.054 0.000 0.981 222 S CB 0.096 63.303 63.200 0.012 0.000 0.818 222 S HN 0.380 nan 8.310 nan 0.000 0.472 223 D N 1.224 121.665 120.400 0.067 0.000 2.126 223 D HA -0.140 4.499 4.640 -0.003 0.000 0.190 223 D C 2.233 178.638 176.300 0.176 0.000 1.001 223 D CA 1.179 55.240 54.000 0.102 0.000 0.841 223 D CB -0.111 40.725 40.800 0.060 0.000 0.949 223 D HN 0.226 nan 8.370 nan 0.000 0.446 224 R N 0.795 121.368 120.500 0.122 0.000 2.119 224 R HA 0.073 4.411 4.340 -0.003 0.000 0.222 224 R C 2.248 178.620 176.300 0.120 0.000 1.088 224 R CA 0.521 56.686 56.100 0.108 0.000 0.984 224 R CB -0.256 30.086 30.300 0.070 0.000 0.884 224 R HN 0.198 nan 8.270 nan 0.000 0.447 225 R N -0.981 119.599 120.500 0.134 0.000 2.152 225 R HA -0.108 4.231 4.340 -0.003 0.000 0.232 225 R C 1.980 178.403 176.300 0.205 0.000 1.117 225 R CA 1.288 57.474 56.100 0.142 0.000 0.981 225 R CB -0.309 30.069 30.300 0.131 0.000 0.870 225 R HN 0.144 nan 8.270 nan 0.000 0.451 226 F N 2.020 122.024 119.950 0.091 0.000 2.149 226 F HA -0.065 4.461 4.527 -0.002 0.000 0.294 226 F C 2.066 177.962 175.800 0.160 0.000 1.095 226 F CA 1.239 59.311 58.000 0.120 0.000 1.276 226 F CB 0.058 39.082 39.000 0.041 0.000 1.023 226 F HN -0.163 nan 8.300 nan 0.000 0.480 227 E N 0.840 121.064 120.200 0.042 0.000 2.160 227 E HA -0.209 4.140 4.350 -0.003 0.000 0.195 227 E C 2.462 179.018 176.600 -0.074 0.000 0.991 227 E CA 1.039 57.405 56.400 -0.056 0.000 0.810 227 E CB -0.645 29.089 29.700 0.056 0.000 0.742 227 E HN 0.486 nan 8.360 nan 0.000 0.466 228 L N 0.168 121.384 121.223 -0.013 0.000 1.988 228 L HA -0.104 4.235 4.340 -0.003 0.000 0.207 228 L C 2.498 179.325 176.870 -0.071 0.000 1.071 228 L CA 1.455 56.285 54.840 -0.018 0.000 0.744 228 L CB -0.880 41.193 42.059 0.024 0.000 0.893 228 L HN 0.206 nan 8.230 nan 0.000 0.433 229 G N -0.220 108.566 108.800 -0.024 0.000 2.517 229 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.222 229 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.222 229 G C 1.542 176.167 174.900 -0.458 0.000 1.109 229 G CA 0.867 45.846 45.100 -0.202 0.000 0.746 229 G HN 0.265 nan 8.290 nan 0.000 0.576 230 L N -0.642 120.418 121.223 -0.271 0.000 2.034 230 L HA 0.053 4.392 4.340 -0.003 0.000 0.203 230 L C 2.780 179.547 176.870 -0.172 0.000 1.074 230 L CA 1.110 55.800 54.840 -0.250 0.000 0.748 230 L CB -0.669 41.228 42.059 -0.270 0.000 0.905 230 L HN 0.199 nan 8.230 nan 0.000 0.439 231 E N 0.537 120.664 120.200 -0.122 0.000 2.136 231 E HA -0.294 4.054 4.350 -0.003 0.000 0.208 231 E C 2.058 178.614 176.600 -0.074 0.000 1.035 231 E CA 1.977 58.336 56.400 -0.070 0.000 0.838 231 E CB -0.195 29.478 29.700 -0.046 0.000 0.748 231 E HN 0.411 nan 8.360 nan 0.000 0.459 232 I N 0.200 120.701 120.570 -0.115 0.000 2.133 232 I HA -0.250 3.918 4.170 -0.003 0.000 0.238 232 I C 2.137 178.182 176.117 -0.119 0.000 1.074 232 I CA 0.565 61.798 61.300 -0.111 0.000 1.342 232 I CB -0.262 37.657 38.000 -0.133 0.000 1.053 232 I HN 0.138 nan 8.210 nan 0.000 0.404 233 I N 0.938 121.387 120.570 -0.202 0.000 2.151 233 I HA -0.312 3.856 4.170 -0.003 0.000 0.243 233 I C 2.631 178.714 176.117 -0.056 0.000 1.080 233 I CA 2.082 63.283 61.300 -0.164 0.000 1.339 233 I CB -0.947 36.898 38.000 -0.259 0.000 1.039 233 I HN 0.228 nan 8.210 nan 0.000 0.409 234 I N 0.845 121.388 120.570 -0.045 0.000 2.179 234 I HA -0.278 3.890 4.170 -0.003 0.000 0.242 234 I C 2.689 178.865 176.117 0.098 0.000 1.088 234 I CA 1.514 62.843 61.300 0.049 0.000 1.357 234 I CB -0.348 37.666 38.000 0.023 0.000 1.051 234 I HN 0.146 nan 8.210 nan 0.000 0.409 235 A N 0.513 123.359 122.820 0.043 0.000 1.969 235 A HA -0.093 4.225 4.320 -0.003 0.000 0.218 235 A C 2.413 180.015 177.584 0.030 0.000 1.169 235 A CA 1.647 53.709 52.037 0.041 0.000 0.635 235 A CB -1.356 17.654 19.000 0.017 0.000 0.810 235 A HN 0.470 nan 8.150 nan 0.000 0.445 236 G N -0.252 108.556 108.800 0.014 0.000 2.432 236 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.219 236 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.219 236 G C 1.530 176.452 174.900 0.035 0.000 1.135 236 G CA 1.029 46.137 45.100 0.013 0.000 0.767 236 G HN 0.432 nan 8.290 nan 0.000 0.550 237 L N -0.348 120.913 121.223 0.062 0.000 1.993 237 L HA 0.077 4.415 4.340 -0.003 0.000 0.206 237 L C 2.900 179.801 176.870 0.051 0.000 1.074 237 L CA 0.534 55.426 54.840 0.086 0.000 0.746 237 L CB -0.557 41.606 42.059 0.174 0.000 0.896 237 L HN 0.139 nan 8.230 nan 0.000 0.435 238 L N -0.210 121.047 121.223 0.058 0.000 2.034 238 L HA -0.336 4.003 4.340 -0.003 0.000 0.217 238 L C 2.820 179.679 176.870 -0.018 0.000 1.077 238 L CA 1.593 56.419 54.840 -0.024 0.000 0.769 238 L CB -0.749 41.315 42.059 0.009 0.000 0.890 238 L HN 0.357 nan 8.230 nan 0.000 0.435 239 A N -0.019 122.806 122.820 0.008 0.000 1.858 239 A HA -0.132 4.187 4.320 -0.003 0.000 0.216 239 A C 2.404 179.998 177.584 0.016 0.000 1.190 239 A CA 1.759 53.800 52.037 0.007 0.000 0.617 239 A CB -1.411 17.595 19.000 0.009 0.000 0.827 239 A HN 0.460 nan 8.150 nan 0.000 0.443 240 G N -0.235 108.581 108.800 0.026 0.000 2.529 240 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.219 240 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.219 240 G C 1.754 176.699 174.900 0.075 0.000 1.177 240 G CA 2.351 47.479 45.100 0.046 0.000 0.773 240 G HN 0.919 nan 8.290 nan 0.000 0.573 241 A N 0.868 123.712 122.820 0.040 0.000 1.953 241 A HA 0.117 4.436 4.320 -0.003 0.000 0.212 241 A C 2.358 179.992 177.584 0.083 0.000 1.250 241 A CA 2.169 54.233 52.037 0.044 0.000 0.726 241 A CB -1.422 17.536 19.000 -0.071 0.000 0.837 241 A HN 1.132 nan 8.150 nan 0.000 0.481 242 G N -0.695 108.109 108.800 0.008 0.000 3.180 242 G HA2 0.300 4.259 3.960 -0.003 0.000 0.252 242 G HA3 0.300 4.259 3.960 -0.003 0.000 0.252 242 G C 0.608 175.507 174.900 -0.002 0.000 0.871 242 G CA 0.325 45.422 45.100 -0.006 0.000 1.979 242 G HN 0.679 nan 8.290 nan 0.000 0.624 243 E N 0.916 121.123 120.200 0.012 0.000 2.112 243 E HA 0.008 4.356 4.350 -0.003 0.000 0.190 243 E C 1.952 178.537 176.600 -0.025 0.000 0.979 243 E CA 0.222 56.619 56.400 -0.004 0.000 0.814 243 E CB 0.093 29.796 29.700 0.004 0.000 0.762 243 E HN 0.461 nan 8.360 nan 0.000 0.460 244 A N 1.780 124.574 122.820 -0.043 0.000 2.522 244 A HA 0.170 4.488 4.320 -0.003 0.000 0.285 244 A C 0.137 177.702 177.584 -0.033 0.000 1.222 244 A CA 0.818 52.826 52.037 -0.048 0.000 0.931 244 A CB -0.628 18.336 19.000 -0.059 0.000 1.003 244 A HN 0.224 nan 8.150 nan 0.000 0.560 245 A N 0.000 122.803 122.820 -0.028 0.000 2.254 245 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 245 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 245 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486