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 1uww_1_A DATA FIRST_RESID 8 DATA SEQUENCE VVHDPKGEAV LPSVFEDGTR QGWDWAGESG VKTALTIEEA NGSNALSWEF DATA SEQUENCE GYPEVKPSDN WATAPRLDFW KSDLVRGEND YVTFDFYLDP VRATEGAXNI DATA SEQUENCE NLVFQPPTNG YWVQAPKTYT INFDELEEAN QVNGLYHYEV KINVRDITNI DATA SEQUENCE QDDTLLRNXX IIFADVESDF AGRVFVDNVR FEGA 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.945 176.094 -0.249 0.000 1.182 8 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 8 V CB 0.000 31.744 31.823 -0.132 0.000 1.184 9 V N 5.138 124.907 119.914 -0.242 0.000 2.347 9 V HA 0.542 4.656 4.120 -0.009 0.000 0.280 9 V C -0.131 175.818 176.094 -0.243 0.000 1.021 9 V CA -0.628 61.553 62.300 -0.198 0.000 0.847 9 V CB 1.292 33.075 31.823 -0.067 0.000 0.990 9 V HN 0.837 nan 8.190 nan 0.000 0.444 10 H N 1.721 120.825 119.070 0.056 0.000 2.495 10 H HA 0.394 4.944 4.556 -0.009 0.000 0.350 10 H C -0.464 174.888 175.328 0.039 0.000 1.202 10 H CA -0.784 55.293 56.048 0.048 0.000 1.322 10 H CB 1.194 30.977 29.762 0.035 0.000 1.544 10 H HN 0.544 nan 8.280 nan 0.000 0.565 11 D N 1.404 121.908 120.400 0.172 0.000 2.362 11 D HA 0.091 4.726 4.640 -0.009 0.000 0.238 11 D C -2.074 174.297 176.300 0.117 0.000 1.212 11 D CA -1.106 52.964 54.000 0.116 0.000 0.902 11 D CB -0.102 40.756 40.800 0.096 0.000 1.180 11 D HN 0.214 nan 8.370 nan 0.000 0.445 12 P HA -0.019 nan 4.420 nan 0.000 0.265 12 P C 0.464 177.818 177.300 0.089 0.000 1.193 12 P CA 0.093 63.243 63.100 0.083 0.000 0.765 12 P CB 0.571 32.314 31.700 0.072 0.000 0.823 13 K N 3.226 123.667 120.400 0.069 0.000 2.057 13 K HA -0.036 4.278 4.320 -0.009 0.000 0.206 13 K C 1.079 177.730 176.600 0.085 0.000 1.050 13 K CA 1.358 57.682 56.287 0.062 0.000 0.935 13 K CB -0.719 31.791 32.500 0.017 0.000 0.715 13 K HN 0.762 nan 8.250 nan 0.000 0.439 14 G N 0.715 109.555 108.800 0.066 0.000 2.697 14 G HA2 -0.230 3.724 3.960 -0.009 0.000 0.240 14 G HA3 -0.230 3.724 3.960 -0.009 0.000 0.240 14 G C -1.077 173.848 174.900 0.042 0.000 1.346 14 G CA -0.184 44.956 45.100 0.066 0.000 0.887 14 G HN 0.325 nan 8.290 nan 0.000 0.569 15 E N 0.071 120.296 120.200 0.043 0.000 2.214 15 E HA 0.587 4.931 4.350 -0.009 0.000 0.274 15 E C 0.645 177.262 176.600 0.030 0.000 0.977 15 E CA -0.047 56.361 56.400 0.014 0.000 0.827 15 E CB 1.654 31.362 29.700 0.014 0.000 1.130 15 E HN 1.220 nan 8.360 nan 0.000 0.394 16 A N 2.205 124.997 122.820 -0.045 0.000 2.484 16 A HA 0.329 4.643 4.320 -0.009 0.000 0.268 16 A C -0.190 177.461 177.584 0.112 0.000 1.114 16 A CA -0.172 51.821 52.037 -0.075 0.000 0.780 16 A CB -0.022 18.683 19.000 -0.491 0.000 1.061 16 A HN 0.272 nan 8.150 nan 0.000 0.505 17 V N 4.105 124.196 119.914 0.295 0.000 2.638 17 V HA 0.543 4.658 4.120 -0.009 0.000 0.306 17 V C -0.751 175.498 176.094 0.258 0.000 1.052 17 V CA -0.481 61.950 62.300 0.218 0.000 0.885 17 V CB 1.594 33.479 31.823 0.104 0.000 0.999 17 V HN 0.824 nan 8.190 nan 0.000 0.424 18 L N 6.976 128.324 121.223 0.208 0.000 2.438 18 L HA 0.790 5.125 4.340 -0.009 0.000 0.270 18 L C -2.453 174.480 176.870 0.105 0.000 0.972 18 L CA -1.219 53.694 54.840 0.122 0.000 0.831 18 L CB 2.126 44.289 42.059 0.173 0.000 1.273 18 L HN 0.485 nan 8.230 nan 0.000 0.405 19 P HA 0.255 nan 4.420 nan 0.000 0.266 19 P C -1.183 176.089 177.300 -0.046 0.000 1.195 19 P CA -0.062 63.051 63.100 0.021 0.000 0.768 19 P CB 0.556 32.276 31.700 0.033 0.000 0.838 20 S N 1.230 116.856 115.700 -0.124 0.000 2.410 20 S HA 0.231 4.695 4.470 -0.009 0.000 0.304 20 S C 1.111 175.375 174.600 -0.560 0.000 1.095 20 S CA -0.643 57.327 58.200 -0.383 0.000 1.089 20 S CB 0.623 63.619 63.200 -0.341 0.000 0.968 20 S HN 0.427 nan 8.310 nan 0.000 0.480 21 V N -0.037 119.581 119.914 -0.493 0.000 3.645 21 V HA 0.380 4.494 4.120 -0.009 0.000 0.275 21 V C 0.145 176.198 176.094 -0.069 0.000 1.356 21 V CA -0.201 61.979 62.300 -0.199 0.000 1.051 21 V CB -1.178 30.615 31.823 -0.050 0.000 0.828 21 V HN 0.768 nan 8.190 nan 0.000 0.441 22 F N 0.809 120.802 119.950 0.071 0.000 3.080 22 F HA -0.140 4.383 4.527 -0.007 0.000 0.292 22 F C 0.940 176.773 175.800 0.055 0.000 0.891 22 F CA 1.044 59.084 58.000 0.066 0.000 1.086 22 F CB -2.385 36.645 39.000 0.051 0.000 1.095 22 F HN 0.301 nan 8.300 nan 0.000 0.633 23 E N 0.308 120.581 120.200 0.122 0.000 2.476 23 E HA 0.055 4.400 4.350 -0.009 0.000 0.196 23 E C 1.272 177.919 176.600 0.078 0.000 1.029 23 E CA 0.810 57.266 56.400 0.094 0.000 0.896 23 E CB 0.035 29.771 29.700 0.060 0.000 1.012 23 E HN 0.665 nan 8.360 nan 0.000 0.475 24 D N -0.864 119.589 120.400 0.088 0.000 2.462 24 D HA 0.151 4.786 4.640 -0.009 0.000 0.221 24 D C 1.214 177.565 176.300 0.085 0.000 1.173 24 D CA 0.065 54.109 54.000 0.073 0.000 0.831 24 D CB 0.174 41.011 40.800 0.062 0.000 1.001 24 D HN 0.064 nan 8.370 nan 0.000 0.499 25 G N 0.246 109.108 108.800 0.102 0.000 2.168 25 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.263 25 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.263 25 G C 0.444 175.414 174.900 0.117 0.000 0.977 25 G CA 0.888 46.048 45.100 0.099 0.000 0.659 25 G HN 0.913 nan 8.290 nan 0.000 0.533 26 T N -3.983 110.662 114.554 0.152 0.000 2.907 26 T HA 0.691 5.035 4.350 -0.009 0.000 0.290 26 T C 0.958 175.830 174.700 0.286 0.000 1.066 26 T CA -0.448 61.756 62.100 0.172 0.000 1.012 26 T CB 1.534 70.486 68.868 0.140 0.000 1.184 26 T HN 0.105 nan 8.240 nan 0.000 0.522 27 R N 0.283 120.951 120.500 0.279 0.000 2.313 27 R HA 0.113 4.448 4.340 -0.009 0.000 0.199 27 R C 0.423 177.072 176.300 0.581 0.000 0.958 27 R CA 0.050 56.402 56.100 0.419 0.000 1.047 27 R CB -0.345 30.096 30.300 0.236 0.000 0.955 27 R HN 0.729 nan 8.270 nan 0.000 0.481 28 Q N -0.514 119.507 119.800 0.369 0.000 2.434 28 Q HA -0.249 4.086 4.340 -0.009 0.000 0.299 28 Q C 0.597 176.818 176.000 0.369 0.000 1.286 28 Q CA 0.498 56.480 55.803 0.299 0.000 0.872 28 Q CB -1.628 27.204 28.738 0.156 0.000 1.193 28 Q HN 0.755 nan 8.270 nan 0.000 0.466 29 G N -2.106 106.830 108.800 0.228 0.000 2.176 29 G HA2 -0.296 3.658 3.960 -0.009 0.000 0.253 29 G HA3 -0.296 3.658 3.960 -0.009 0.000 0.253 29 G C -0.259 174.653 174.900 0.021 0.000 0.979 29 G CA 0.046 45.165 45.100 0.031 0.000 0.641 29 G HN 0.347 nan 8.290 nan 0.000 0.530 30 W N 1.013 122.459 121.300 0.244 0.000 2.261 30 W HA 0.665 5.320 4.660 -0.008 0.000 0.323 30 W C 0.425 176.892 176.519 -0.087 0.000 1.243 30 W CA 0.249 57.688 57.345 0.158 0.000 1.210 30 W CB 0.941 30.500 29.460 0.165 0.000 1.149 30 W HN 0.126 nan 8.180 nan 0.000 0.562 31 D N 0.592 121.016 120.400 0.041 0.000 2.677 31 D HA 0.282 4.917 4.640 -0.009 0.000 0.298 31 D C -1.632 174.532 176.300 -0.227 0.000 1.250 31 D CA -1.100 52.776 54.000 -0.206 0.000 0.888 31 D CB 0.817 41.546 40.800 -0.118 0.000 1.397 31 D HN 0.286 nan 8.370 nan 0.000 0.461 32 W N 1.200 122.422 121.300 -0.130 0.000 2.238 32 W HA 0.559 5.214 4.660 -0.009 0.000 0.321 32 W C 0.820 177.319 176.519 -0.035 0.000 1.293 32 W CA -0.716 56.558 57.345 -0.118 0.000 1.204 32 W CB 0.736 30.109 29.460 -0.145 0.000 1.167 32 W HN 0.308 nan 8.180 nan 0.000 0.553 33 A N 2.403 125.397 122.820 0.290 0.000 2.483 33 A HA 0.323 4.637 4.320 -0.009 0.000 0.238 33 A C 1.527 179.211 177.584 0.166 0.000 1.070 33 A CA 0.328 52.493 52.037 0.213 0.000 0.770 33 A CB 0.153 19.262 19.000 0.183 0.000 1.008 33 A HN 0.982 nan 8.150 nan 0.000 0.497 34 G N -0.035 108.847 108.800 0.137 0.000 2.450 34 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.220 34 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.220 34 G C 0.866 175.808 174.900 0.071 0.000 1.130 34 G CA 0.957 46.111 45.100 0.090 0.000 0.760 34 G HN 0.762 nan 8.290 nan 0.000 0.557 35 E N 0.631 120.888 120.200 0.095 0.000 2.502 35 E HA 0.078 4.422 4.350 -0.009 0.000 0.194 35 E C 0.973 177.601 176.600 0.047 0.000 1.062 35 E CA -0.178 56.272 56.400 0.084 0.000 0.867 35 E CB 0.132 29.913 29.700 0.135 0.000 0.888 35 E HN 0.259 nan 8.360 nan 0.000 0.510 36 S N -0.105 115.600 115.700 0.008 0.000 2.549 36 S HA 0.143 4.608 4.470 -0.009 0.000 0.286 36 S C 1.335 175.835 174.600 -0.166 0.000 1.314 36 S CA 0.208 58.352 58.200 -0.093 0.000 1.062 36 S CB 0.936 64.019 63.200 -0.194 0.000 0.865 36 S HN 0.288 nan 8.310 nan 0.000 0.498 37 G N 3.260 111.970 108.800 -0.149 0.000 2.813 37 G HA2 0.220 4.175 3.960 -0.009 0.000 0.209 37 G HA3 0.220 4.175 3.960 -0.009 0.000 0.209 37 G C -0.094 174.662 174.900 -0.240 0.000 1.150 37 G CA 0.154 45.182 45.100 -0.120 0.000 0.785 37 G HN 0.605 nan 8.290 nan 0.000 0.535 38 V N 0.119 119.725 119.914 -0.513 0.000 2.577 38 V HA 0.427 4.542 4.120 -0.009 0.000 0.303 38 V C -0.174 175.128 176.094 -1.319 0.000 1.042 38 V CA -0.777 61.102 62.300 -0.701 0.000 0.872 38 V CB 2.029 33.416 31.823 -0.727 0.000 0.998 38 V HN 0.122 nan 8.190 nan 0.000 0.423 39 K N 1.805 121.664 120.400 -0.902 0.000 2.706 39 K HA 0.194 4.508 4.320 -0.009 0.000 0.203 39 K C 0.565 177.053 176.600 -0.187 0.000 1.102 39 K CA -0.240 55.471 56.287 -0.959 0.000 1.058 39 K CB 1.201 33.428 32.500 -0.455 0.000 0.779 39 K HN 0.886 nan 8.250 nan 0.000 0.483 40 T N -1.171 113.345 114.554 -0.064 0.000 2.734 40 T HA 0.261 4.606 4.350 -0.009 0.000 0.314 40 T C 0.732 175.723 174.700 0.486 0.000 1.057 40 T CA -0.696 61.532 62.100 0.214 0.000 1.047 40 T CB 0.976 69.985 68.868 0.235 0.000 0.991 40 T HN 0.190 nan 8.240 nan 0.000 0.540 41 A N 1.680 124.674 122.820 0.289 0.000 2.566 41 A HA 0.381 4.696 4.320 -0.009 0.000 0.245 41 A C 0.316 178.151 177.584 0.419 0.000 1.056 41 A CA -0.287 51.912 52.037 0.269 0.000 0.757 41 A CB -0.756 18.305 19.000 0.102 0.000 0.979 41 A HN 0.812 nan 8.150 nan 0.000 0.508 42 L N 3.905 125.445 121.223 0.527 0.000 2.262 42 L HA 0.449 4.783 4.340 -0.009 0.000 0.288 42 L C 0.705 177.658 176.870 0.139 0.000 1.035 42 L CA -0.189 54.757 54.840 0.176 0.000 0.820 42 L CB 1.252 43.176 42.059 -0.226 0.000 1.204 42 L HN 0.949 nan 8.230 nan 0.000 0.424 43 T N 0.527 115.133 114.554 0.087 0.000 2.907 43 T HA 0.613 4.958 4.350 -0.009 0.000 0.290 43 T C -0.387 174.318 174.700 0.008 0.000 1.066 43 T CA -0.899 61.236 62.100 0.058 0.000 1.012 43 T CB 2.024 70.929 68.868 0.062 0.000 1.184 43 T HN 0.072 nan 8.240 nan 0.000 0.522 44 I N 2.269 122.856 120.570 0.028 0.000 2.315 44 I HA 0.508 4.673 4.170 -0.009 0.000 0.291 44 I C 0.094 176.242 176.117 0.051 0.000 1.006 44 I CA -0.527 60.788 61.300 0.025 0.000 1.265 44 I CB 0.837 38.882 38.000 0.075 0.000 1.387 44 I HN 0.709 nan 8.210 nan 0.000 0.475 45 E N 4.174 124.420 120.200 0.077 0.000 2.367 45 E HA 0.279 4.624 4.350 -0.009 0.000 0.273 45 E C -0.581 176.081 176.600 0.103 0.000 0.903 45 E CA -0.822 55.654 56.400 0.128 0.000 0.764 45 E CB 2.375 32.208 29.700 0.222 0.000 1.252 45 E HN 0.395 nan 8.360 nan 0.000 0.446 46 E N 1.160 121.371 120.200 0.019 0.000 2.344 46 E HA 0.394 4.739 4.350 -0.009 0.000 0.270 46 E C -1.407 174.984 176.600 -0.349 0.000 1.021 46 E CA -0.120 56.212 56.400 -0.114 0.000 0.887 46 E CB 0.857 30.496 29.700 -0.101 0.000 0.997 46 E HN 0.514 nan 8.360 nan 0.000 0.429 47 A N 4.697 127.208 122.820 -0.515 0.000 2.402 47 A HA 0.349 4.664 4.320 -0.009 0.000 0.291 47 A C 0.007 177.117 177.584 -0.791 0.000 1.051 47 A CA -0.296 51.168 52.037 -0.954 0.000 0.716 47 A CB 0.773 18.848 19.000 -1.542 0.000 1.223 47 A HN 0.759 nan 8.150 nan 0.000 0.425 48 N N 1.190 119.498 118.700 -0.653 0.000 2.747 48 N HA -0.152 4.583 4.740 -0.009 0.000 0.249 48 N C 0.896 176.253 175.510 -0.255 0.000 1.107 48 N CA 2.572 55.360 53.050 -0.437 0.000 0.707 48 N CB -1.086 37.086 38.487 -0.525 0.000 1.054 48 N HN 2.550 nan 8.380 nan 0.000 0.555 49 G N -2.184 106.483 108.800 -0.222 0.000 2.147 49 G HA2 -0.143 3.812 3.960 -0.009 0.000 0.244 49 G HA3 -0.143 3.812 3.960 -0.009 0.000 0.244 49 G C -0.074 174.768 174.900 -0.097 0.000 1.005 49 G CA 0.939 45.961 45.100 -0.131 0.000 0.713 49 G HN 1.311 nan 8.290 nan 0.000 0.515 50 S N -1.002 114.624 115.700 -0.124 0.000 2.579 50 S HA 0.646 5.111 4.470 -0.009 0.000 0.272 50 S C -0.519 174.052 174.600 -0.050 0.000 1.141 50 S CA -0.705 57.463 58.200 -0.053 0.000 0.843 50 S CB 1.012 64.206 63.200 -0.010 0.000 1.122 50 S HN 0.307 nan 8.310 nan 0.000 0.468 51 N N 1.479 120.195 118.700 0.026 0.000 2.529 51 N HA 0.653 5.388 4.740 -0.009 0.000 0.278 51 N C -0.530 175.058 175.510 0.131 0.000 1.146 51 N CA 0.021 53.108 53.050 0.063 0.000 0.980 51 N CB 1.548 40.094 38.487 0.098 0.000 1.124 51 N HN 0.760 nan 8.380 nan 0.000 0.458 52 A N 1.242 124.111 122.820 0.082 0.000 2.539 52 A HA 0.467 4.781 4.320 -0.009 0.000 0.296 52 A C -0.924 176.517 177.584 -0.238 0.000 1.073 52 A CA -0.692 51.353 52.037 0.013 0.000 0.700 52 A CB 1.132 20.199 19.000 0.113 0.000 1.296 52 A HN 0.537 nan 8.150 nan 0.000 0.405 53 L N 1.348 122.105 121.223 -0.777 0.000 2.410 53 L HA 0.594 4.929 4.340 -0.009 0.000 0.273 53 L C 0.319 177.050 176.870 -0.232 0.000 1.152 53 L CA 1.043 55.463 54.840 -0.701 0.000 0.855 53 L CB 0.929 42.302 42.059 -1.144 0.000 1.129 53 L HN 0.718 nan 8.230 nan 0.000 0.463 54 S N 4.152 119.787 115.700 -0.109 0.000 2.546 54 S HA 0.833 5.298 4.470 -0.009 0.000 0.274 54 S C -1.611 173.044 174.600 0.092 0.000 1.121 54 S CA -0.520 57.560 58.200 -0.198 0.000 0.887 54 S CB 0.705 63.668 63.200 -0.396 0.000 1.094 54 S HN 0.700 nan 8.310 nan 0.000 0.474 55 W N 2.726 123.907 121.300 -0.199 0.000 3.025 55 W HA 0.793 5.448 4.660 -0.009 0.000 0.343 55 W C -1.368 175.166 176.519 0.025 0.000 1.246 55 W CA -0.880 56.463 57.345 -0.003 0.000 1.178 55 W CB 0.279 29.857 29.460 0.197 0.000 1.463 55 W HN 0.742 nan 8.180 nan 0.000 0.578 56 E N 1.374 121.715 120.200 0.235 0.000 2.288 56 E HA 0.810 5.155 4.350 -0.009 0.000 0.268 56 E C -1.189 175.638 176.600 0.378 0.000 0.885 56 E CA -0.978 55.504 56.400 0.137 0.000 0.767 56 E CB 2.840 32.526 29.700 -0.023 0.000 1.220 56 E HN 0.805 nan 8.360 nan 0.000 0.427 57 F N -1.135 118.837 119.950 0.037 0.000 2.842 57 F HA 0.752 5.275 4.527 -0.006 0.000 0.319 57 F C -1.415 174.347 175.800 -0.065 0.000 1.159 57 F CA -0.629 57.390 58.000 0.033 0.000 0.902 57 F CB 0.984 40.054 39.000 0.116 0.000 1.311 57 F HN 0.678 nan 8.300 nan 0.000 0.453 58 G N 0.459 109.118 108.800 -0.234 0.000 2.638 58 G HA2 0.552 4.507 3.960 -0.009 0.000 0.302 58 G HA3 0.552 4.507 3.960 -0.009 0.000 0.302 58 G C -2.304 172.604 174.900 0.014 0.000 1.365 58 G CA -0.882 43.999 45.100 -0.364 0.000 0.987 58 G HN 0.663 nan 8.290 nan 0.000 0.495 59 Y N 1.554 121.964 120.300 0.184 0.000 2.379 59 Y HA 0.318 4.862 4.550 -0.009 0.000 0.337 59 Y C -1.085 174.892 175.900 0.129 0.000 1.238 59 Y CA -1.328 56.921 58.100 0.248 0.000 1.405 59 Y CB 0.387 39.011 38.460 0.275 0.000 1.310 59 Y HN 0.318 nan 8.280 nan 0.000 0.569 60 P HA 0.116 nan 4.420 nan 0.000 0.274 60 P C -0.311 177.074 177.300 0.141 0.000 1.231 60 P CA -0.278 62.924 63.100 0.169 0.000 0.790 60 P CB 1.208 32.995 31.700 0.145 0.000 0.951 61 E N -0.050 120.205 120.200 0.091 0.000 2.107 61 E HA -0.005 4.340 4.350 -0.009 0.000 0.191 61 E C 0.204 176.841 176.600 0.062 0.000 0.982 61 E CA 0.717 57.159 56.400 0.069 0.000 0.809 61 E CB 0.022 29.750 29.700 0.046 0.000 0.756 61 E HN 0.208 nan 8.360 nan 0.000 0.459 62 V N 3.502 123.452 119.914 0.060 0.000 2.427 62 V HA 0.019 4.133 4.120 -0.009 0.000 0.268 62 V C 0.061 176.193 176.094 0.062 0.000 1.046 62 V CA 0.003 62.334 62.300 0.052 0.000 0.970 62 V CB 0.721 32.571 31.823 0.044 0.000 1.001 62 V HN 0.055 nan 8.190 nan 0.000 0.476 63 K N 6.059 126.491 120.400 0.053 0.000 2.264 63 K HA 0.447 4.762 4.320 -0.009 0.000 0.277 63 K C -2.208 174.420 176.600 0.047 0.000 1.067 63 K CA -1.916 54.403 56.287 0.053 0.000 0.900 63 K CB 0.858 33.382 32.500 0.039 0.000 1.124 63 K HN 0.409 nan 8.250 nan 0.000 0.469 64 P HA -0.001 nan 4.420 nan 0.000 0.267 64 P C 0.852 178.173 177.300 0.035 0.000 1.200 64 P CA -0.012 63.116 63.100 0.047 0.000 0.772 64 P CB 0.607 32.343 31.700 0.061 0.000 0.855 65 S N -0.218 115.494 115.700 0.021 0.000 2.423 65 S HA -0.125 4.340 4.470 -0.009 0.000 0.231 65 S C 0.842 175.441 174.600 -0.003 0.000 1.014 65 S CA 0.535 58.739 58.200 0.006 0.000 0.965 65 S CB -0.574 62.624 63.200 -0.003 0.000 0.785 65 S HN 0.563 nan 8.310 nan 0.000 0.495 66 D N 2.452 122.857 120.400 0.008 0.000 2.348 66 D HA 0.132 4.766 4.640 -0.009 0.000 0.259 66 D C 0.462 176.793 176.300 0.051 0.000 1.296 66 D CA -0.073 53.931 54.000 0.007 0.000 0.931 66 D CB -0.214 40.603 40.800 0.028 0.000 1.067 66 D HN 0.110 nan 8.370 nan 0.000 0.503 67 N N 3.174 121.886 118.700 0.020 0.000 2.573 67 N HA -0.124 4.611 4.740 -0.009 0.000 0.187 67 N C 0.485 176.186 175.510 0.319 0.000 1.107 67 N CA 0.532 53.640 53.050 0.097 0.000 0.918 67 N CB 0.074 38.581 38.487 0.033 0.000 0.966 67 N HN 0.616 nan 8.380 nan 0.000 0.448 68 W N 0.335 121.664 121.300 0.048 0.000 3.127 68 W HA 0.444 5.098 4.660 -0.009 0.000 0.344 68 W C 1.895 178.459 176.519 0.076 0.000 1.151 68 W CA -1.133 56.256 57.345 0.074 0.000 1.765 68 W CB -0.774 28.736 29.460 0.083 0.000 1.085 68 W HN -0.051 nan 8.180 nan 0.000 0.596 69 A N 0.437 123.412 122.820 0.258 0.000 1.940 69 A HA -0.210 4.105 4.320 -0.009 0.000 0.219 69 A C 1.972 179.646 177.584 0.150 0.000 1.176 69 A CA 2.689 54.827 52.037 0.169 0.000 0.631 69 A CB -1.022 18.049 19.000 0.118 0.000 0.814 69 A HN 0.194 nan 8.150 nan 0.000 0.446 70 T N -2.918 111.750 114.554 0.189 0.000 3.107 70 T HA 0.562 4.906 4.350 -0.009 0.000 0.249 70 T C 0.586 175.449 174.700 0.272 0.000 1.096 70 T CA 0.377 62.614 62.100 0.227 0.000 1.012 70 T CB -0.310 68.750 68.868 0.320 0.000 0.977 70 T HN 0.608 nan 8.240 nan 0.000 0.527 71 A N 2.988 125.940 122.820 0.220 0.000 2.362 71 A HA 0.596 4.910 4.320 -0.009 0.000 0.276 71 A C -2.520 175.080 177.584 0.028 0.000 1.153 71 A CA -1.765 50.397 52.037 0.207 0.000 0.813 71 A CB 0.021 19.075 19.000 0.091 0.000 1.081 71 A HN 0.220 nan 8.150 nan 0.000 0.507 72 P HA 0.102 nan 4.420 nan 0.000 0.264 72 P C -0.566 176.816 177.300 0.137 0.000 1.183 72 P CA 0.511 63.529 63.100 -0.136 0.000 0.763 72 P CB 0.340 31.950 31.700 -0.150 0.000 0.807 73 R N 3.003 123.593 120.500 0.149 0.000 2.521 73 R HA 0.373 4.708 4.340 -0.009 0.000 0.295 73 R C -0.457 176.011 176.300 0.280 0.000 1.183 73 R CA -0.712 55.481 56.100 0.156 0.000 0.957 73 R CB 0.933 31.264 30.300 0.052 0.000 1.171 73 R HN 0.458 nan 8.270 nan 0.000 0.494 74 L N 1.692 123.041 121.223 0.211 0.000 2.418 74 L HA 0.345 4.680 4.340 -0.009 0.000 0.265 74 L C 0.066 177.071 176.870 0.224 0.000 1.143 74 L CA -0.057 54.876 54.840 0.154 0.000 0.809 74 L CB 0.644 42.800 42.059 0.161 0.000 1.124 74 L HN 0.440 nan 8.230 nan 0.000 0.456 75 D N 0.940 121.484 120.400 0.239 0.000 2.934 75 D HA 0.406 5.040 4.640 -0.009 0.000 0.230 75 D C -1.726 174.594 176.300 0.034 0.000 1.204 75 D CA -0.279 53.816 54.000 0.159 0.000 0.873 75 D CB 1.968 42.909 40.800 0.235 0.000 1.645 75 D HN 0.208 nan 8.370 nan 0.000 0.502 76 F N 3.771 123.496 119.950 -0.375 0.000 2.659 76 F HA 0.496 5.018 4.527 -0.009 0.000 0.342 76 F C -1.829 173.796 175.800 -0.293 0.000 1.168 76 F CA -0.718 56.871 58.000 -0.684 0.000 1.003 76 F CB 0.698 38.726 39.000 -1.620 0.000 1.267 76 F HN 0.220 nan 8.300 nan 0.000 0.463 77 W N 6.539 127.426 121.300 -0.687 0.000 2.361 77 W HA 0.639 5.293 4.660 -0.009 0.000 0.309 77 W C -0.500 175.625 176.519 -0.657 0.000 1.122 77 W CA -0.754 56.303 57.345 -0.479 0.000 1.208 77 W CB 1.457 30.745 29.460 -0.287 0.000 1.246 77 W HN 0.398 nan 8.180 nan 0.000 0.490 78 K N 2.052 122.292 120.400 -0.266 0.000 2.543 78 K HA 0.346 4.661 4.320 -0.009 0.000 0.255 78 K C -0.222 176.339 176.600 -0.065 0.000 0.934 78 K CA -0.538 55.625 56.287 -0.207 0.000 0.810 78 K CB 1.471 33.829 32.500 -0.236 0.000 1.315 78 K HN 0.446 nan 8.250 nan 0.000 0.433 79 S N 2.439 118.119 115.700 -0.032 0.000 2.573 79 S HA 0.076 4.541 4.470 -0.009 0.000 0.277 79 S C -0.068 174.523 174.600 -0.015 0.000 1.346 79 S CA 0.215 58.406 58.200 -0.015 0.000 1.034 79 S CB 0.482 63.679 63.200 -0.006 0.000 0.879 79 S HN 0.792 nan 8.310 nan 0.000 0.528 80 D N -0.765 119.620 120.400 -0.025 0.000 2.751 80 D HA -0.150 4.484 4.640 -0.009 0.000 0.233 80 D C -0.562 175.719 176.300 -0.033 0.000 1.149 80 D CA 0.578 54.557 54.000 -0.035 0.000 0.682 80 D CB -1.219 39.566 40.800 -0.025 0.000 1.068 80 D HN 0.566 nan 8.370 nan 0.000 0.429 81 L N 0.921 122.127 121.223 -0.028 0.000 2.325 81 L HA 0.345 4.680 4.340 -0.009 0.000 0.284 81 L C 0.007 176.801 176.870 -0.127 0.000 1.089 81 L CA -0.253 54.586 54.840 -0.002 0.000 0.836 81 L CB 1.103 43.198 42.059 0.060 0.000 1.184 81 L HN 0.049 nan 8.230 nan 0.000 0.444 82 V N 2.483 122.257 119.914 -0.233 0.000 3.114 82 V HA 0.583 4.697 4.120 -0.009 0.000 0.308 82 V C 0.871 176.534 176.094 -0.719 0.000 1.168 82 V CA -0.877 61.201 62.300 -0.370 0.000 1.015 82 V CB 1.732 33.398 31.823 -0.262 0.000 1.050 82 V HN 0.771 nan 8.190 nan 0.000 0.433 83 R N 1.721 121.831 120.500 -0.651 0.000 2.090 83 R HA 0.263 4.598 4.340 -0.009 0.000 0.228 83 R C 1.324 177.289 176.300 -0.557 0.000 1.110 83 R CA 1.799 57.455 56.100 -0.741 0.000 0.973 83 R CB -0.642 29.446 30.300 -0.354 0.000 0.869 83 R HN 1.859 nan 8.270 nan 0.000 0.440 84 G N 0.664 109.249 108.800 -0.358 0.000 2.566 84 G HA2 -0.380 3.574 3.960 -0.009 0.000 0.280 84 G HA3 -0.380 3.574 3.960 -0.009 0.000 0.280 84 G C 0.123 174.923 174.900 -0.167 0.000 1.225 84 G CA 0.508 45.470 45.100 -0.231 0.000 0.966 84 G HN 0.522 nan 8.290 nan 0.000 0.560 85 E N 1.371 121.501 120.200 -0.117 0.000 2.476 85 E HA 0.064 4.409 4.350 -0.009 0.000 0.191 85 E C 0.653 177.222 176.600 -0.052 0.000 1.064 85 E CA -0.286 56.070 56.400 -0.074 0.000 0.866 85 E CB -0.060 29.612 29.700 -0.046 0.000 0.952 85 E HN 0.346 nan 8.360 nan 0.000 0.492 86 N N 1.161 119.824 118.700 -0.063 0.000 2.482 86 N HA -0.003 4.732 4.740 -0.009 0.000 0.260 86 N C 0.181 175.692 175.510 0.001 0.000 1.236 86 N CA 0.337 53.399 53.050 0.020 0.000 0.938 86 N CB 0.853 39.395 38.487 0.092 0.000 1.128 86 N HN 0.056 nan 8.380 nan 0.000 0.448 87 D N -0.026 120.369 120.400 -0.009 0.000 2.454 87 D HA 0.083 4.717 4.640 -0.009 0.000 0.214 87 D C -0.336 175.677 176.300 -0.478 0.000 1.088 87 D CA 0.770 54.608 54.000 -0.271 0.000 0.855 87 D CB 0.573 41.122 40.800 -0.418 0.000 1.025 87 D HN 0.448 nan 8.370 nan 0.000 0.502 88 Y N -0.220 120.172 120.300 0.153 0.000 2.553 88 Y HA 0.441 4.985 4.550 -0.009 0.000 0.347 88 Y C -0.197 175.781 175.900 0.130 0.000 1.019 88 Y CA -1.134 57.039 58.100 0.121 0.000 1.032 88 Y CB 1.959 40.457 38.460 0.063 0.000 1.284 88 Y HN -0.425 nan 8.280 nan 0.000 0.466 89 V N 2.188 122.222 119.914 0.199 0.000 2.394 89 V HA 0.573 4.688 4.120 -0.009 0.000 0.282 89 V C -0.198 175.941 176.094 0.076 0.000 1.031 89 V CA -0.535 61.775 62.300 0.017 0.000 0.881 89 V CB 1.423 33.184 31.823 -0.103 0.000 0.982 89 V HN 0.884 nan 8.190 nan 0.000 0.451 90 T N 2.504 117.097 114.554 0.065 0.000 2.908 90 T HA 0.901 5.246 4.350 -0.009 0.000 0.290 90 T C -0.879 173.909 174.700 0.147 0.000 1.034 90 T CA -0.620 61.483 62.100 0.006 0.000 1.010 90 T CB 1.946 70.800 68.868 -0.023 0.000 1.068 90 T HN 0.645 nan 8.240 nan 0.000 0.481 91 F N -1.314 118.587 119.950 -0.082 0.000 2.693 91 F HA 0.640 5.161 4.527 -0.010 0.000 0.309 91 F C -1.369 174.431 175.800 0.000 0.000 1.129 91 F CA -1.329 56.652 58.000 -0.030 0.000 0.948 91 F CB 0.804 39.780 39.000 -0.039 0.000 1.315 91 F HN 0.392 nan 8.300 nan 0.000 0.447 92 D N 2.047 122.585 120.400 0.230 0.000 2.312 92 D HA 0.252 4.887 4.640 -0.009 0.000 0.252 92 D C -1.425 175.002 176.300 0.212 0.000 1.150 92 D CA 0.439 54.503 54.000 0.106 0.000 0.870 92 D CB 1.689 42.539 40.800 0.084 0.000 1.153 92 D HN 0.446 nan 8.370 nan 0.000 0.457 93 F N 3.310 123.183 119.950 -0.127 0.000 2.493 93 F HA 0.361 4.883 4.527 -0.008 0.000 0.329 93 F C -1.507 174.278 175.800 -0.025 0.000 1.126 93 F CA -0.958 57.095 58.000 0.088 0.000 0.937 93 F CB 0.825 39.936 39.000 0.185 0.000 1.146 93 F HN 0.161 nan 8.300 nan 0.000 0.442 94 Y N 5.486 125.664 120.300 -0.203 0.000 2.462 94 Y HA 0.712 5.256 4.550 -0.009 0.000 0.346 94 Y C -1.182 174.566 175.900 -0.253 0.000 0.976 94 Y CA -1.205 56.825 58.100 -0.116 0.000 1.044 94 Y CB 1.780 40.177 38.460 -0.106 0.000 1.230 94 Y HN 0.361 nan 8.280 nan 0.000 0.455 95 L N 2.762 124.083 121.223 0.163 0.000 2.362 95 L HA 0.470 4.805 4.340 -0.009 0.000 0.275 95 L C -0.861 176.251 176.870 0.404 0.000 0.998 95 L CA -0.485 54.477 54.840 0.203 0.000 0.820 95 L CB 1.662 43.840 42.059 0.198 0.000 1.270 95 L HN 0.532 nan 8.230 nan 0.000 0.415 96 D N 4.023 124.645 120.400 0.369 0.000 2.432 96 D HA 0.321 4.955 4.640 -0.009 0.000 0.265 96 D C -2.593 173.819 176.300 0.186 0.000 1.160 96 D CA -1.757 52.420 54.000 0.296 0.000 0.911 96 D CB 1.386 42.343 40.800 0.262 0.000 1.052 96 D HN 0.139 nan 8.370 nan 0.000 0.508 97 P HA -0.005 nan 4.420 nan 0.000 0.275 97 P C 0.708 177.938 177.300 -0.117 0.000 1.228 97 P CA -0.398 62.663 63.100 -0.065 0.000 0.786 97 P CB 2.107 33.803 31.700 -0.007 0.000 0.927 98 V N 2.294 122.046 119.914 -0.270 0.000 2.949 98 V HA 0.149 4.263 4.120 -0.009 0.000 0.245 98 V C 0.943 176.913 176.094 -0.207 0.000 1.086 98 V CA 0.980 63.162 62.300 -0.196 0.000 1.097 98 V CB -0.336 31.369 31.823 -0.195 0.000 0.762 98 V HN 0.542 nan 8.190 nan 0.000 0.470 99 R N 0.345 120.650 120.500 -0.325 0.000 2.575 99 R HA 0.684 5.019 4.340 -0.009 0.000 0.293 99 R C -1.290 174.808 176.300 -0.338 0.000 0.983 99 R CA 0.184 56.124 56.100 -0.265 0.000 0.887 99 R CB 1.915 32.069 30.300 -0.243 0.000 1.184 99 R HN 0.269 nan 8.270 nan 0.000 0.445 100 A N 2.693 125.388 122.820 -0.208 0.000 2.686 100 A HA 0.227 4.541 4.320 -0.009 0.000 0.299 100 A C -0.132 177.404 177.584 -0.080 0.000 1.151 100 A CA -0.343 51.554 52.037 -0.234 0.000 0.851 100 A CB 0.695 19.543 19.000 -0.253 0.000 1.448 100 A HN 0.852 nan 8.150 nan 0.000 0.404 101 T N -1.846 112.683 114.554 -0.042 0.000 2.975 101 T HA 0.465 4.810 4.350 -0.009 0.000 0.261 101 T C 0.232 174.976 174.700 0.072 0.000 0.984 101 T CA 0.764 62.878 62.100 0.023 0.000 0.911 101 T CB -0.209 68.663 68.868 0.007 0.000 1.127 101 T HN 1.032 nan 8.240 nan 0.000 0.514 102 E N -0.378 119.886 120.200 0.107 0.000 2.429 102 E HA 0.526 4.871 4.350 -0.009 0.000 0.280 102 E C 0.206 176.953 176.600 0.245 0.000 1.068 102 E CA -0.867 55.620 56.400 0.146 0.000 0.837 102 E CB 0.754 30.508 29.700 0.090 0.000 1.357 102 E HN 0.482 nan 8.360 nan 0.000 0.455 103 G N 0.005 108.931 108.800 0.210 0.000 2.598 103 G HA2 0.259 4.213 3.960 -0.009 0.000 0.244 103 G HA3 0.259 4.213 3.960 -0.009 0.000 0.244 103 G C -0.171 174.893 174.900 0.272 0.000 1.302 103 G CA 0.387 45.622 45.100 0.225 0.000 0.903 103 G HN 1.509 nan 8.290 nan 0.000 0.575 107 I N 2.051 122.601 120.570 -0.033 0.000 2.321 107 I HA 0.333 4.497 4.170 -0.009 0.000 0.291 107 I C -0.437 175.590 176.117 -0.150 0.000 0.998 107 I CA -0.328 60.846 61.300 -0.211 0.000 1.227 107 I CB 1.136 38.978 38.000 -0.263 0.000 1.368 107 I HN 0.448 nan 8.210 nan 0.000 0.466 108 N N 5.392 123.949 118.700 -0.238 0.000 2.292 108 N HA 0.675 5.410 4.740 -0.009 0.000 0.303 108 N C -1.495 173.856 175.510 -0.266 0.000 1.140 108 N CA -0.678 52.282 53.050 -0.150 0.000 0.788 108 N CB 2.435 40.920 38.487 -0.003 0.000 1.361 108 N HN 0.329 nan 8.380 nan 0.000 0.489 109 L N 1.816 122.905 121.223 -0.222 0.000 2.356 109 L HA 0.704 5.039 4.340 -0.009 0.000 0.277 109 L C -1.624 174.970 176.870 -0.460 0.000 0.996 109 L CA -0.637 53.990 54.840 -0.354 0.000 0.822 109 L CB 1.491 43.378 42.059 -0.287 0.000 1.256 109 L HN 0.309 nan 8.230 nan 0.000 0.413 110 V N 5.058 124.578 119.914 -0.656 0.000 2.789 110 V HA 0.576 4.691 4.120 -0.009 0.000 0.311 110 V C -0.729 174.832 176.094 -0.889 0.000 1.073 110 V CA -0.461 61.383 62.300 -0.761 0.000 0.921 110 V CB 1.797 33.075 31.823 -0.908 0.000 1.009 110 V HN 0.572 nan 8.190 nan 0.000 0.426 111 F N 1.373 121.109 119.950 -0.357 0.000 2.575 111 F HA 0.600 5.122 4.527 -0.008 0.000 0.330 111 F C 0.552 176.181 175.800 -0.286 0.000 1.056 111 F CA -0.774 57.065 58.000 -0.267 0.000 0.964 111 F CB 1.831 40.740 39.000 -0.152 0.000 1.258 111 F HN 0.344 nan 8.300 nan 0.000 0.484 112 Q N 2.202 121.994 119.800 -0.013 0.000 2.831 112 Q HA 0.245 4.580 4.340 -0.009 0.000 0.366 112 Q C -2.639 173.336 176.000 -0.042 0.000 0.899 112 Q CA -1.888 53.916 55.803 0.001 0.000 0.987 112 Q CB 0.942 29.693 28.738 0.021 0.000 1.382 112 Q HN 0.173 nan 8.270 nan 0.000 0.403 113 P HA 0.073 nan 4.420 nan 0.000 0.266 113 P C -2.237 174.846 177.300 -0.362 0.000 1.215 113 P CA -1.090 61.908 63.100 -0.169 0.000 0.763 113 P CB 0.989 32.612 31.700 -0.129 0.000 0.806 114 P HA -0.151 nan 4.420 nan 0.000 0.219 114 P C 1.441 178.426 177.300 -0.525 0.000 1.146 114 P CA 1.797 64.348 63.100 -0.916 0.000 0.808 114 P CB -0.453 30.994 31.700 -0.421 0.000 0.779 115 T N -5.553 108.832 114.554 -0.281 0.000 3.085 115 T HA 0.000 4.345 4.350 -0.009 0.000 0.263 115 T C 1.023 175.648 174.700 -0.125 0.000 1.127 115 T CA 0.561 62.563 62.100 -0.163 0.000 1.103 115 T CB -0.804 67.998 68.868 -0.110 0.000 0.921 115 T HN -0.026 nan 8.240 nan 0.000 0.510 116 N N 0.390 119.007 118.700 -0.138 0.000 2.660 116 N HA 0.437 5.172 4.740 -0.009 0.000 0.316 116 N C 0.922 176.430 175.510 -0.003 0.000 1.774 116 N CA 0.409 53.429 53.050 -0.049 0.000 0.946 116 N CB -0.036 38.445 38.487 -0.011 0.000 1.322 116 N HN 0.371 nan 8.380 nan 0.000 0.492 117 G N 0.901 109.685 108.800 -0.026 0.000 2.168 117 G HA2 -0.365 3.589 3.960 -0.009 0.000 0.257 117 G HA3 -0.365 3.589 3.960 -0.009 0.000 0.257 117 G C 0.110 175.201 174.900 0.318 0.000 0.997 117 G CA 0.514 45.701 45.100 0.144 0.000 0.708 117 G HN 0.599 nan 8.290 nan 0.000 0.520 118 Y N -3.413 116.966 120.300 0.132 0.000 4.079 118 Y HA -0.127 4.418 4.550 -0.009 0.000 0.223 118 Y C 0.705 176.771 175.900 0.276 0.000 1.155 118 Y CA 1.511 59.700 58.100 0.148 0.000 1.805 118 Y CB -1.684 36.862 38.460 0.143 0.000 1.571 118 Y HN 0.875 nan 8.280 nan 0.000 0.654 119 W N 0.958 122.331 121.300 0.123 0.000 3.473 119 W HA 0.539 5.193 4.660 -0.010 0.000 0.324 119 W C -1.660 174.916 176.519 0.095 0.000 1.099 119 W CA -0.872 56.543 57.345 0.115 0.000 1.277 119 W CB 0.903 30.434 29.460 0.119 0.000 1.216 119 W HN -0.033 nan 8.180 nan 0.000 0.423 120 V N 2.482 122.332 119.914 -0.106 0.000 2.962 120 V HA 0.737 4.852 4.120 -0.009 0.000 0.313 120 V C -1.238 174.744 176.094 -0.187 0.000 1.099 120 V CA -0.852 61.443 62.300 -0.009 0.000 0.971 120 V CB 1.965 33.834 31.823 0.075 0.000 1.028 120 V HN 0.558 nan 8.190 nan 0.000 0.430 121 Q N 2.046 121.831 119.800 -0.025 0.000 2.347 121 Q HA 0.775 5.110 4.340 -0.009 0.000 0.271 121 Q C -0.378 175.648 176.000 0.042 0.000 1.064 121 Q CA -0.602 55.176 55.803 -0.042 0.000 0.800 121 Q CB 2.242 31.058 28.738 0.129 0.000 1.304 121 Q HN 1.475 nan 8.270 nan 0.000 0.438 122 A N 4.750 127.579 122.820 0.014 0.000 2.524 122 A HA 0.230 4.545 4.320 -0.009 0.000 0.250 122 A C -1.705 175.920 177.584 0.067 0.000 1.078 122 A CA -0.883 51.188 52.037 0.056 0.000 0.761 122 A CB -0.055 18.971 19.000 0.042 0.000 1.012 122 A HN 0.743 nan 8.150 nan 0.000 0.500 123 P HA -0.088 nan 4.420 nan 0.000 0.218 123 P C -0.051 177.290 177.300 0.068 0.000 1.149 123 P CA 1.226 64.369 63.100 0.071 0.000 0.817 123 P CB 0.099 31.834 31.700 0.058 0.000 0.785 124 K N 0.218 120.658 120.400 0.065 0.000 2.234 124 K HA 0.333 4.648 4.320 -0.009 0.000 0.277 124 K C -0.004 176.636 176.600 0.067 0.000 1.038 124 K CA -0.299 56.025 56.287 0.062 0.000 0.888 124 K CB 0.747 33.286 32.500 0.065 0.000 1.091 124 K HN -0.162 nan 8.250 nan 0.000 0.467 125 T N 2.346 116.935 114.554 0.058 0.000 2.901 125 T HA -0.013 4.332 4.350 -0.009 0.000 0.301 125 T C -0.677 174.049 174.700 0.043 0.000 1.012 125 T CA 0.030 62.165 62.100 0.058 0.000 1.135 125 T CB 0.085 68.986 68.868 0.054 0.000 0.936 125 T HN 0.322 nan 8.240 nan 0.000 0.539 126 Y N 2.578 122.838 120.300 -0.067 0.000 2.341 126 Y HA 0.387 4.931 4.550 -0.010 0.000 0.340 126 Y C 0.109 175.939 175.900 -0.117 0.000 0.997 126 Y CA -0.428 57.612 58.100 -0.099 0.000 1.149 126 Y CB 0.739 39.111 38.460 -0.147 0.000 1.171 126 Y HN 0.555 nan 8.280 nan 0.000 0.494 127 T N 7.786 122.063 114.554 -0.462 0.000 2.807 127 T HA 0.517 4.861 4.350 -0.009 0.000 0.279 127 T C -0.496 173.954 174.700 -0.417 0.000 0.993 127 T CA -0.527 61.391 62.100 -0.304 0.000 0.970 127 T CB 0.670 69.406 68.868 -0.220 0.000 0.950 127 T HN 0.487 nan 8.240 nan 0.000 0.441 128 I N 3.725 124.084 120.570 -0.350 0.000 2.339 128 I HA 0.332 4.497 4.170 -0.009 0.000 0.290 128 I C 0.060 175.841 176.117 -0.561 0.000 0.994 128 I CA -0.820 60.185 61.300 -0.492 0.000 1.191 128 I CB 1.201 38.815 38.000 -0.643 0.000 1.343 128 I HN 0.427 nan 8.210 nan 0.000 0.458 129 N N 6.025 124.490 118.700 -0.391 0.000 2.457 129 N HA 0.220 4.955 4.740 -0.009 0.000 0.250 129 N C 0.287 175.665 175.510 -0.220 0.000 0.982 129 N CA -0.283 52.599 53.050 -0.281 0.000 0.941 129 N CB 0.764 39.175 38.487 -0.126 0.000 1.120 129 N HN 0.319 nan 8.380 nan 0.000 0.505 130 F N 0.873 120.833 119.950 0.017 0.000 2.546 130 F HA 0.015 4.539 4.527 -0.005 0.000 0.298 130 F C 1.640 177.450 175.800 0.017 0.000 1.120 130 F CA 0.381 58.394 58.000 0.021 0.000 1.456 130 F CB 0.143 39.180 39.000 0.061 0.000 1.088 130 F HN 0.424 nan 8.300 nan 0.000 0.572 131 D N -0.088 120.401 120.400 0.149 0.000 2.363 131 D HA -0.056 4.579 4.640 -0.009 0.000 0.220 131 D C 1.284 177.629 176.300 0.075 0.000 0.994 131 D CA 0.656 54.717 54.000 0.101 0.000 0.890 131 D CB -0.056 40.787 40.800 0.071 0.000 0.906 131 D HN 0.364 nan 8.370 nan 0.000 0.530 132 E N 0.235 120.475 120.200 0.066 0.000 2.558 132 E HA 0.132 4.477 4.350 -0.009 0.000 0.205 132 E C 1.909 178.563 176.600 0.091 0.000 1.006 132 E CA -0.169 56.270 56.400 0.064 0.000 0.961 132 E CB 0.601 30.327 29.700 0.043 0.000 1.044 132 E HN 0.308 nan 8.360 nan 0.000 0.465 133 L N 1.584 122.859 121.223 0.086 0.000 2.127 133 L HA -0.200 4.135 4.340 -0.009 0.000 0.211 133 L C 2.528 179.517 176.870 0.197 0.000 1.089 133 L CA 1.308 56.182 54.840 0.058 0.000 0.757 133 L CB -0.379 41.604 42.059 -0.126 0.000 0.899 133 L HN 0.161 nan 8.230 nan 0.000 0.434 134 E N 0.307 120.599 120.200 0.153 0.000 2.268 134 E HA -0.235 4.109 4.350 -0.009 0.000 0.195 134 E C 1.271 177.941 176.600 0.117 0.000 0.995 134 E CA 1.196 57.684 56.400 0.146 0.000 0.836 134 E CB -0.119 29.640 29.700 0.099 0.000 0.763 134 E HN 0.472 nan 8.360 nan 0.000 0.491 135 E N 0.840 121.101 120.200 0.102 0.000 2.474 135 E HA 0.258 4.603 4.350 -0.009 0.000 0.194 135 E C 0.270 176.911 176.600 0.067 0.000 1.041 135 E CA 0.446 56.888 56.400 0.070 0.000 0.874 135 E CB 0.630 30.361 29.700 0.052 0.000 0.914 135 E HN 0.383 nan 8.360 nan 0.000 0.498 136 A N 1.013 123.899 122.820 0.110 0.000 2.332 136 A HA 0.261 4.575 4.320 -0.009 0.000 0.258 136 A C -0.005 177.594 177.584 0.026 0.000 1.087 136 A CA -0.608 51.462 52.037 0.055 0.000 0.802 136 A CB 0.272 19.336 19.000 0.107 0.000 1.042 136 A HN 0.041 nan 8.150 nan 0.000 0.489 137 N N 1.382 120.028 118.700 -0.090 0.000 2.468 137 N HA 0.263 4.997 4.740 -0.009 0.000 0.265 137 N C -0.144 175.329 175.510 -0.062 0.000 1.199 137 N CA 0.447 53.450 53.050 -0.078 0.000 0.928 137 N CB 0.709 39.122 38.487 -0.123 0.000 1.059 137 N HN 0.740 nan 8.380 nan 0.000 0.467 138 Q N -0.700 119.045 119.800 -0.091 0.000 2.435 138 Q HA 0.675 5.010 4.340 -0.009 0.000 0.282 138 Q C -1.949 173.949 176.000 -0.171 0.000 1.020 138 Q CA -0.960 54.712 55.803 -0.218 0.000 0.820 138 Q CB 1.269 29.683 28.738 -0.540 0.000 1.436 138 Q HN 0.124 nan 8.270 nan 0.000 0.395 139 V N 2.066 121.866 119.914 -0.190 0.000 2.569 139 V HA 0.366 4.481 4.120 -0.009 0.000 0.301 139 V C -0.427 175.563 176.094 -0.174 0.000 1.044 139 V CA -0.696 61.515 62.300 -0.148 0.000 0.874 139 V CB 1.208 32.966 31.823 -0.108 0.000 1.002 139 V HN 1.037 nan 8.190 nan 0.000 0.424 140 N N 3.755 122.366 118.700 -0.149 0.000 2.714 140 N HA -0.244 4.490 4.740 -0.009 0.000 0.252 140 N C 1.102 176.524 175.510 -0.146 0.000 1.014 140 N CA 0.601 53.576 53.050 -0.126 0.000 0.735 140 N CB -0.615 37.813 38.487 -0.099 0.000 0.924 140 N HN 1.473 nan 8.380 nan 0.000 0.540 141 G N -1.161 107.506 108.800 -0.221 0.000 2.179 141 G HA2 -0.306 3.648 3.960 -0.009 0.000 0.260 141 G HA3 -0.306 3.648 3.960 -0.009 0.000 0.260 141 G C -0.089 174.675 174.900 -0.226 0.000 0.977 141 G CA 0.301 45.274 45.100 -0.211 0.000 0.641 141 G HN 0.412 nan 8.290 nan 0.000 0.533 142 L N 1.422 122.484 121.223 -0.268 0.000 2.265 142 L HA 0.754 5.088 4.340 -0.009 0.000 0.289 142 L C -0.393 176.369 176.870 -0.180 0.000 1.033 142 L CA -1.552 53.200 54.840 -0.147 0.000 0.814 142 L CB 0.398 42.338 42.059 -0.198 0.000 1.203 142 L HN 0.128 nan 8.230 nan 0.000 0.423 143 Y N 4.030 124.398 120.300 0.113 0.000 2.320 143 Y HA 0.350 4.893 4.550 -0.011 0.000 0.334 143 Y C 0.004 175.954 175.900 0.085 0.000 1.055 143 Y CA -0.208 57.936 58.100 0.074 0.000 1.143 143 Y CB 0.929 39.483 38.460 0.156 0.000 1.193 143 Y HN 0.562 nan 8.280 nan 0.000 0.477 144 H N 3.891 122.893 119.070 -0.113 0.000 2.539 144 H HA 0.387 4.938 4.556 -0.009 0.000 0.332 144 H C -1.694 173.340 175.328 -0.491 0.000 1.031 144 H CA -0.864 55.037 56.048 -0.246 0.000 1.206 144 H CB 0.682 30.391 29.762 -0.089 0.000 1.446 144 H HN 0.683 nan 8.280 nan 0.000 0.496 145 Y N 2.688 122.998 120.300 0.017 0.000 2.377 145 Y HA 0.149 4.693 4.550 -0.010 0.000 0.339 145 Y C 0.067 175.841 175.900 -0.209 0.000 1.011 145 Y CA -0.996 57.071 58.100 -0.055 0.000 1.093 145 Y CB 1.581 40.125 38.460 0.139 0.000 1.201 145 Y HN 0.583 nan 8.280 nan 0.000 0.455 146 E N 3.323 123.423 120.200 -0.166 0.000 1.924 146 E HA 0.184 4.528 4.350 -0.009 0.000 0.261 146 E C -0.792 175.595 176.600 -0.355 0.000 1.088 146 E CA -0.297 55.960 56.400 -0.239 0.000 0.909 146 E CB 0.836 30.404 29.700 -0.221 0.000 1.112 146 E HN 0.349 nan 8.360 nan 0.000 0.425 147 V N 3.518 123.030 119.914 -0.671 0.000 2.521 147 V HA 0.077 4.192 4.120 -0.009 0.000 0.286 147 V C 0.557 176.211 176.094 -0.733 0.000 1.034 147 V CA 0.184 61.760 62.300 -1.207 0.000 1.045 147 V CB 0.499 31.248 31.823 -1.791 0.000 0.974 147 V HN 0.395 nan 8.190 nan 0.000 0.480 148 K N 5.901 126.010 120.400 -0.484 0.000 2.613 148 K HA 0.596 4.911 4.320 -0.009 0.000 0.248 148 K C -1.494 175.111 176.600 0.010 0.000 0.959 148 K CA -0.522 55.647 56.287 -0.197 0.000 0.855 148 K CB 1.214 33.575 32.500 -0.232 0.000 1.143 148 K HN 0.631 nan 8.250 nan 0.000 0.437 149 I N 3.289 123.918 120.570 0.098 0.000 2.389 149 I HA 0.204 4.369 4.170 -0.009 0.000 0.288 149 I C -0.193 176.081 176.117 0.260 0.000 0.999 149 I CA -1.050 60.345 61.300 0.158 0.000 1.129 149 I CB 1.654 39.688 38.000 0.057 0.000 1.288 149 I HN 0.554 nan 8.210 nan 0.000 0.444 150 N N 5.635 124.473 118.700 0.230 0.000 2.442 150 N HA 0.077 4.811 4.740 -0.009 0.000 0.265 150 N C 0.536 176.059 175.510 0.021 0.000 1.138 150 N CA 0.028 53.099 53.050 0.036 0.000 0.956 150 N CB 1.645 40.142 38.487 0.017 0.000 1.067 150 N HN 0.549 nan 8.380 nan 0.000 0.474 151 V N 2.513 122.425 119.914 -0.004 0.000 3.661 151 V HA 0.262 4.377 4.120 -0.009 0.000 0.271 151 V C 2.073 178.170 176.094 0.004 0.000 1.315 151 V CA 0.072 62.422 62.300 0.083 0.000 1.072 151 V CB -0.070 31.901 31.823 0.247 0.000 0.830 151 V HN 0.449 nan 8.190 nan 0.000 0.443 152 R N 2.085 122.528 120.500 -0.095 0.000 2.127 152 R HA -0.128 4.207 4.340 -0.009 0.000 0.238 152 R C 1.407 177.674 176.300 -0.055 0.000 1.134 152 R CA 2.104 58.145 56.100 -0.098 0.000 0.975 152 R CB -0.995 29.205 30.300 -0.166 0.000 0.865 152 R HN 0.538 nan 8.270 nan 0.000 0.447 153 D N -0.282 120.094 120.400 -0.040 0.000 2.349 153 D HA 0.036 4.671 4.640 -0.009 0.000 0.224 153 D C -0.054 176.255 176.300 0.014 0.000 1.029 153 D CA 0.368 54.362 54.000 -0.009 0.000 0.879 153 D CB 0.004 40.805 40.800 0.001 0.000 0.906 153 D HN 0.291 nan 8.370 nan 0.000 0.528 154 I N 1.648 122.232 120.570 0.023 0.000 2.347 154 I HA -0.016 4.148 4.170 -0.009 0.000 0.294 154 I C 1.736 177.862 176.117 0.014 0.000 1.090 154 I CA -0.022 61.301 61.300 0.038 0.000 1.314 154 I CB 1.047 39.089 38.000 0.069 0.000 1.423 154 I HN -0.122 nan 8.210 nan 0.000 0.503 155 T N 0.732 115.295 114.554 0.016 0.000 3.067 155 T HA 0.002 4.347 4.350 -0.009 0.000 0.261 155 T C 1.215 175.917 174.700 0.003 0.000 1.110 155 T CA 0.446 62.549 62.100 0.005 0.000 1.113 155 T CB -0.097 68.776 68.868 0.008 0.000 0.917 155 T HN 0.425 nan 8.240 nan 0.000 0.499 156 N N 1.730 120.438 118.700 0.014 0.000 2.313 156 N HA 0.291 5.026 4.740 -0.009 0.000 0.207 156 N C 0.226 175.730 175.510 -0.009 0.000 1.141 156 N CA -0.054 53.002 53.050 0.010 0.000 0.830 156 N CB 0.114 38.620 38.487 0.032 0.000 1.008 156 N HN 0.756 nan 8.380 nan 0.000 0.481 157 I N -3.042 117.514 120.570 -0.024 0.000 3.002 157 I HA 0.474 4.639 4.170 -0.009 0.000 0.310 157 I C -0.652 175.426 176.117 -0.065 0.000 1.087 157 I CA -0.941 60.324 61.300 -0.059 0.000 1.017 157 I CB 1.953 39.898 38.000 -0.092 0.000 1.226 157 I HN -0.282 nan 8.210 nan 0.000 0.443 158 Q N 0.969 120.719 119.800 -0.084 0.000 2.418 158 Q HA 0.304 4.639 4.340 -0.009 0.000 0.276 158 Q C -0.457 175.475 176.000 -0.114 0.000 1.081 158 Q CA -0.776 54.977 55.803 -0.084 0.000 0.864 158 Q CB 1.799 30.494 28.738 -0.072 0.000 1.384 158 Q HN 0.591 nan 8.270 nan 0.000 0.467 159 D N 0.789 121.124 120.400 -0.109 0.000 2.264 159 D HA -0.136 4.498 4.640 -0.009 0.000 0.208 159 D C 0.739 176.948 176.300 -0.153 0.000 0.966 159 D CA 1.218 55.136 54.000 -0.137 0.000 0.864 159 D CB 0.043 40.776 40.800 -0.112 0.000 0.933 159 D HN 0.525 nan 8.370 nan 0.000 0.499 160 D N -0.852 119.474 120.400 -0.124 0.000 2.363 160 D HA -0.029 4.606 4.640 -0.009 0.000 0.214 160 D C -0.062 176.165 176.300 -0.122 0.000 1.093 160 D CA -0.077 53.852 54.000 -0.119 0.000 0.837 160 D CB -0.599 40.148 40.800 -0.089 0.000 0.948 160 D HN -0.225 nan 8.370 nan 0.000 0.507 161 T N 1.665 116.138 114.554 -0.135 0.000 2.867 161 T HA 0.140 4.484 4.350 -0.009 0.000 0.297 161 T C 0.612 175.218 174.700 -0.156 0.000 0.989 161 T CA -0.225 61.795 62.100 -0.134 0.000 1.159 161 T CB 0.597 69.383 68.868 -0.136 0.000 0.928 161 T HN 0.125 nan 8.240 nan 0.000 0.538 162 L N 4.748 125.893 121.223 -0.130 0.000 2.418 162 L HA 0.165 4.500 4.340 -0.009 0.000 0.274 162 L C 1.359 178.142 176.870 -0.146 0.000 1.135 162 L CA -0.186 54.578 54.840 -0.126 0.000 0.870 162 L CB 0.305 42.309 42.059 -0.091 0.000 1.154 162 L HN 0.664 nan 8.230 nan 0.000 0.462 163 L N 3.054 124.176 121.223 -0.167 0.000 2.477 163 L HA 0.117 4.452 4.340 -0.009 0.000 0.220 163 L C 1.940 178.736 176.870 -0.124 0.000 1.106 163 L CA 0.197 54.934 54.840 -0.171 0.000 0.851 163 L CB -0.255 41.607 42.059 -0.328 0.000 0.994 163 L HN 0.809 nan 8.230 nan 0.000 0.462 164 R N 0.417 120.833 120.500 -0.141 0.000 1.373 164 R HA -0.253 4.082 4.340 -0.009 0.000 0.053 164 R C -0.021 176.038 176.300 -0.402 0.000 0.951 164 R CA 2.108 58.075 56.100 -0.221 0.000 1.972 164 R CB -1.039 29.114 30.300 -0.246 0.000 0.285 164 R HN 0.664 nan 8.270 nan 0.000 0.723 169 I N 5.482 125.719 120.570 -0.555 0.000 2.354 169 I HA 0.408 4.572 4.170 -0.009 0.000 0.292 169 I C -0.967 174.826 176.117 -0.539 0.000 0.989 169 I CA -0.439 60.553 61.300 -0.514 0.000 1.188 169 I CB 1.315 38.792 38.000 -0.871 0.000 1.342 169 I HN 0.319 nan 8.210 nan 0.000 0.457 170 F N 5.532 125.419 119.950 -0.104 0.000 2.310 170 F HA 0.545 5.068 4.527 -0.008 0.000 0.365 170 F C 0.591 176.491 175.800 0.167 0.000 1.080 170 F CA -0.512 57.522 58.000 0.057 0.000 1.187 170 F CB 0.977 40.087 39.000 0.184 0.000 1.465 170 F HN 0.409 nan 8.300 nan 0.000 0.496 171 A N 1.484 124.431 122.820 0.211 0.000 2.306 171 A HA 0.453 4.768 4.320 -0.009 0.000 0.314 171 A C -0.469 177.195 177.584 0.133 0.000 1.164 171 A CA -0.637 51.525 52.037 0.209 0.000 0.822 171 A CB 0.555 19.704 19.000 0.249 0.000 1.130 171 A HN 0.497 nan 8.150 nan 0.000 0.496 172 D N 1.176 121.477 120.400 -0.165 0.000 2.389 172 D HA 0.331 4.965 4.640 -0.009 0.000 0.247 172 D C -0.565 175.664 176.300 -0.118 0.000 1.128 172 D CA 0.399 54.099 54.000 -0.500 0.000 0.884 172 D CB 0.853 41.070 40.800 -0.971 0.000 1.194 172 D HN 0.115 nan 8.370 nan 0.000 0.441 173 V N 4.731 124.626 119.914 -0.032 0.000 2.266 173 V HA 0.169 4.284 4.120 -0.009 0.000 0.266 173 V C 0.197 176.318 176.094 0.045 0.000 1.036 173 V CA -0.546 61.765 62.300 0.019 0.000 0.828 173 V CB 0.054 31.894 31.823 0.029 0.000 1.081 173 V HN 0.803 nan 8.190 nan 0.000 0.449 174 E N 0.730 120.944 120.200 0.024 0.000 2.440 174 E HA -0.207 4.138 4.350 -0.009 0.000 0.246 174 E C 0.590 177.246 176.600 0.094 0.000 1.165 174 E CA 0.778 57.208 56.400 0.049 0.000 0.726 174 E CB -0.754 28.975 29.700 0.047 0.000 1.271 174 E HN 0.887 nan 8.360 nan 0.000 0.397 175 S N 0.258 116.031 115.700 0.121 0.000 2.722 175 S HA 0.451 4.916 4.470 -0.009 0.000 0.292 175 S C 0.382 175.080 174.600 0.164 0.000 1.135 175 S CA -0.263 58.065 58.200 0.212 0.000 1.003 175 S CB 1.667 65.118 63.200 0.418 0.000 1.067 175 S HN 0.178 nan 8.310 nan 0.000 0.546 176 D N -0.244 120.216 120.400 0.100 0.000 2.538 176 D HA 0.144 4.779 4.640 -0.009 0.000 0.231 176 D C -0.204 176.067 176.300 -0.049 0.000 1.229 176 D CA -0.629 53.397 54.000 0.044 0.000 0.828 176 D CB -0.737 40.060 40.800 -0.004 0.000 1.035 176 D HN 0.397 nan 8.370 nan 0.000 0.495 177 F N 2.287 122.138 119.950 -0.166 0.000 2.608 177 F HA 0.340 4.865 4.527 -0.003 0.000 0.380 177 F C -0.149 175.435 175.800 -0.360 0.000 1.083 177 F CA -0.169 57.600 58.000 -0.386 0.000 1.266 177 F CB 0.536 39.273 39.000 -0.439 0.000 1.076 177 F HN 0.155 nan 8.300 nan 0.000 0.574 178 A N 4.398 126.367 122.820 -1.418 0.000 2.488 178 A HA 0.839 5.153 4.320 -0.009 0.000 0.298 178 A C -0.310 176.434 177.584 -1.401 0.000 1.044 178 A CA 0.097 51.393 52.037 -1.234 0.000 0.693 178 A CB 1.196 19.846 19.000 -0.582 0.000 1.272 178 A HN 1.683 nan 8.150 nan 0.000 0.402 179 G N 0.458 108.617 108.800 -1.069 0.000 2.351 179 G HA2 0.442 4.396 3.960 -0.009 0.000 0.279 179 G HA3 0.442 4.396 3.960 -0.009 0.000 0.279 179 G C -1.212 173.523 174.900 -0.274 0.000 1.297 179 G CA -0.518 44.239 45.100 -0.571 0.000 0.886 179 G HN 0.943 nan 8.290 nan 0.000 0.493 180 R N -0.505 119.910 120.500 -0.143 0.000 2.532 180 R HA 0.733 5.068 4.340 -0.009 0.000 0.295 180 R C -0.026 176.076 176.300 -0.330 0.000 0.968 180 R CA -0.377 55.557 56.100 -0.276 0.000 0.916 180 R CB 1.662 31.768 30.300 -0.322 0.000 1.124 180 R HN 1.193 nan 8.270 nan 0.000 0.463 181 V N 0.731 120.219 119.914 -0.709 0.000 3.046 181 V HA 0.775 4.890 4.120 -0.009 0.000 0.316 181 V C -1.287 174.202 176.094 -1.009 0.000 1.104 181 V CA -0.901 60.957 62.300 -0.737 0.000 1.006 181 V CB 1.859 33.224 31.823 -0.764 0.000 1.058 181 V HN 0.669 nan 8.190 nan 0.000 0.440 182 F N 0.630 120.347 119.950 -0.387 0.000 2.581 182 F HA 0.800 5.321 4.527 -0.010 0.000 0.311 182 F C -0.378 175.481 175.800 0.097 0.000 1.113 182 F CA -0.857 57.055 58.000 -0.147 0.000 0.935 182 F CB 2.336 41.300 39.000 -0.060 0.000 1.232 182 F HN 0.433 nan 8.300 nan 0.000 0.445 183 V N 2.081 122.136 119.914 0.235 0.000 2.540 183 V HA 0.607 4.722 4.120 -0.009 0.000 0.302 183 V C -1.239 174.962 176.094 0.179 0.000 1.035 183 V CA -0.428 62.030 62.300 0.263 0.000 0.873 183 V CB 1.984 33.808 31.823 0.002 0.000 0.992 183 V HN 0.734 nan 8.190 nan 0.000 0.428 184 D N 2.677 123.290 120.400 0.356 0.000 2.661 184 D HA 0.413 5.047 4.640 -0.009 0.000 0.228 184 D C -0.223 176.275 176.300 0.330 0.000 1.183 184 D CA -0.292 53.950 54.000 0.405 0.000 0.844 184 D CB 1.563 42.586 40.800 0.370 0.000 1.555 184 D HN 0.510 nan 8.370 nan 0.000 0.453 185 N N 0.757 119.609 118.700 0.252 0.000 2.756 185 N HA -0.122 4.612 4.740 -0.009 0.000 0.248 185 N C -0.631 174.956 175.510 0.128 0.000 1.062 185 N CA 0.434 53.568 53.050 0.140 0.000 0.696 185 N CB -1.491 37.082 38.487 0.143 0.000 0.946 185 N HN 0.173 nan 8.380 nan 0.000 0.548 186 V N 0.831 120.789 119.914 0.074 0.000 2.479 186 V HA 0.311 4.426 4.120 -0.009 0.000 0.281 186 V C 1.046 177.147 176.094 0.012 0.000 1.031 186 V CA 0.198 62.519 62.300 0.036 0.000 1.038 186 V CB 0.568 32.324 31.823 -0.111 0.000 0.981 186 V HN 0.456 nan 8.190 nan 0.000 0.478 187 R N 3.367 123.879 120.500 0.020 0.000 2.716 187 R HA 0.580 4.914 4.340 -0.009 0.000 0.271 187 R C -1.634 174.656 176.300 -0.017 0.000 1.028 187 R CA -0.947 55.167 56.100 0.023 0.000 0.883 187 R CB 0.981 31.330 30.300 0.083 0.000 1.250 187 R HN 0.278 nan 8.270 nan 0.000 0.465 188 F N 1.152 121.160 119.950 0.098 0.000 2.399 188 F HA 0.327 4.849 4.527 -0.008 0.000 0.342 188 F C 0.603 176.462 175.800 0.099 0.000 1.106 188 F CA 0.420 58.482 58.000 0.104 0.000 1.196 188 F CB 1.241 40.281 39.000 0.067 0.000 1.163 188 F HN 0.635 nan 8.300 nan 0.000 0.547 189 E N 0.569 120.961 120.200 0.320 0.000 2.433 189 E HA 0.683 5.028 4.350 -0.009 0.000 0.278 189 E C -0.887 175.868 176.600 0.257 0.000 0.976 189 E CA -1.389 55.152 56.400 0.236 0.000 0.793 189 E CB 1.611 31.413 29.700 0.169 0.000 1.311 189 E HN 0.658 nan 8.360 nan 0.000 0.460 190 G N 0.107 109.020 108.800 0.188 0.000 2.476 190 G HA2 0.523 4.477 3.960 -0.009 0.000 0.286 190 G HA3 0.523 4.477 3.960 -0.009 0.000 0.286 190 G C -0.008 175.035 174.900 0.238 0.000 1.177 190 G CA -0.255 44.944 45.100 0.164 0.000 0.870 190 G HN 0.664 nan 8.290 nan 0.000 0.528 191 A N 0.000 122.957 122.820 0.229 0.000 2.254 191 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 191 A CA 0.000 52.227 52.037 0.318 0.000 0.836 191 A CB 0.000 19.145 19.000 0.242 0.000 0.831 191 A HN 0.000 nan 8.150 nan 0.000 0.486