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 3o90_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKALISIDYT EDFVADSGKL TAGAPAQAIS DAISKVTRLA FERGDYIFFT DATA SEQUENCE IDAHEXXXXX XXXXXXFPPH NLIXTSGRNL YGDLGIFYQE HGSDSRVFWM DATA SEQUENCE DKRHYSAFSG TDLDIRLRER RVSTVILTGV LTDICVLHTA IDAYNLGYDI DATA SEQUENCE EIVKPAVASI WPENHQFALG HFKNTLGAKL VDENLNELF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.793 174.700 0.155 0.000 1.109 2 T CA 0.000 62.174 62.100 0.124 0.000 1.349 2 T CB 0.000 68.922 68.868 0.090 0.000 0.612 3 K N -0.088 120.389 120.400 0.127 0.000 2.281 3 K HA 0.842 5.163 4.320 0.001 0.000 0.242 3 K C -0.937 175.790 176.600 0.212 0.000 0.971 3 K CA -0.882 55.488 56.287 0.138 0.000 0.834 3 K CB 2.325 34.866 32.500 0.068 0.000 1.181 3 K HN 0.910 nan 8.250 nan 0.000 0.435 4 A N 2.025 124.960 122.820 0.192 0.000 2.343 4 A HA 0.486 4.807 4.320 0.001 0.000 0.308 4 A C -1.366 176.292 177.584 0.123 0.000 1.092 4 A CA -0.698 51.494 52.037 0.257 0.000 0.751 4 A CB 0.720 19.888 19.000 0.279 0.000 1.203 4 A HN 0.708 nan 8.150 nan 0.000 0.452 5 L N 3.974 125.271 121.223 0.123 0.000 2.289 5 L HA 0.563 4.904 4.340 0.001 0.000 0.285 5 L C -1.015 175.855 176.870 0.000 0.000 1.049 5 L CA -0.671 54.176 54.840 0.012 0.000 0.804 5 L CB 0.633 42.666 42.059 -0.043 0.000 1.195 5 L HN 0.539 nan 8.230 nan 0.000 0.428 6 I N 4.021 124.543 120.570 -0.079 0.000 2.339 6 I HA 0.237 4.408 4.170 0.001 0.000 0.290 6 I C 0.092 176.109 176.117 -0.167 0.000 0.994 6 I CA -0.183 61.044 61.300 -0.121 0.000 1.191 6 I CB 1.217 39.111 38.000 -0.178 0.000 1.343 6 I HN 0.518 nan 8.210 nan 0.000 0.458 7 S N 7.676 123.240 115.700 -0.227 0.000 2.474 7 S HA 0.585 5.056 4.470 0.001 0.000 0.320 7 S C -0.370 174.169 174.600 -0.101 0.000 1.067 7 S CA -0.511 57.571 58.200 -0.198 0.000 1.127 7 S CB -0.100 62.880 63.200 -0.367 0.000 0.971 7 S HN 0.402 nan 8.310 nan 0.000 0.472 8 I N 4.390 124.909 120.570 -0.086 0.000 2.297 8 I HA 0.275 4.446 4.170 0.001 0.000 0.291 8 I C 0.076 176.118 176.117 -0.125 0.000 1.033 8 I CA -0.310 60.925 61.300 -0.108 0.000 1.253 8 I CB 0.868 38.808 38.000 -0.100 0.000 1.396 8 I HN 0.566 nan 8.210 nan 0.000 0.476 9 D N 3.796 124.084 120.400 -0.186 0.000 2.911 9 D HA -0.292 4.348 4.640 0.001 0.000 0.227 9 D C -0.094 176.066 176.300 -0.234 0.000 1.164 9 D CA 1.067 54.852 54.000 -0.358 0.000 0.782 9 D CB -1.187 39.097 40.800 -0.860 0.000 1.094 9 D HN 0.501 nan 8.370 nan 0.000 0.425 10 Y N 1.134 121.367 120.300 -0.111 0.000 2.724 10 Y HA 0.243 4.794 4.550 0.001 0.000 0.354 10 Y C 1.060 177.029 175.900 0.114 0.000 1.270 10 Y CA 0.321 58.426 58.100 0.009 0.000 1.902 10 Y CB -0.332 38.166 38.460 0.064 0.000 1.981 10 Y HN 0.037 nan 8.280 nan 0.000 0.428 11 T N -2.526 112.030 114.554 0.003 0.000 2.896 11 T HA 0.273 4.623 4.350 0.001 0.000 0.280 11 T C 1.062 175.799 174.700 0.062 0.000 1.010 11 T CA -0.771 61.389 62.100 0.100 0.000 0.985 11 T CB 1.260 70.248 68.868 0.199 0.000 1.208 11 T HN 0.260 nan 8.240 nan 0.000 0.579 12 E N 0.606 120.878 120.200 0.120 0.000 2.077 12 E HA -0.105 4.246 4.350 0.001 0.000 0.193 12 E C 2.388 179.009 176.600 0.035 0.000 0.989 12 E CA 1.846 58.310 56.400 0.106 0.000 0.800 12 E CB -1.070 28.698 29.700 0.114 0.000 0.746 12 E HN 0.939 nan 8.360 nan 0.000 0.452 13 D N 0.348 120.782 120.400 0.057 0.000 2.144 13 D HA -0.134 4.507 4.640 0.001 0.000 0.199 13 D C 1.848 178.069 176.300 -0.132 0.000 0.984 13 D CA 1.057 55.039 54.000 -0.031 0.000 0.834 13 D CB -0.716 40.072 40.800 -0.020 0.000 0.955 13 D HN 0.091 nan 8.370 nan 0.000 0.465 14 F N -0.399 119.493 119.950 -0.097 0.000 2.293 14 F HA 0.101 4.629 4.527 0.002 0.000 0.297 14 F C 2.357 178.016 175.800 -0.235 0.000 1.089 14 F CA 0.752 58.667 58.000 -0.142 0.000 1.377 14 F CB 0.697 39.632 39.000 -0.108 0.000 1.051 14 F HN 0.147 nan 8.300 nan 0.000 0.511 15 V N -1.544 118.262 119.914 -0.179 0.000 2.911 15 V HA 0.332 4.453 4.120 0.001 0.000 0.237 15 V C 1.201 177.012 176.094 -0.472 0.000 1.156 15 V CA 0.295 62.319 62.300 -0.461 0.000 1.180 15 V CB -0.836 30.403 31.823 -0.974 0.000 0.932 15 V HN 0.076 nan 8.190 nan 0.000 0.483 16 A N 0.642 123.262 122.820 -0.333 0.000 2.429 16 A HA 0.040 4.361 4.320 0.001 0.000 0.242 16 A C 1.472 178.997 177.584 -0.097 0.000 1.088 16 A CA 0.493 52.445 52.037 -0.141 0.000 0.784 16 A CB -0.146 18.894 19.000 0.066 0.000 1.038 16 A HN 0.383 nan 8.150 nan 0.000 0.501 17 D N 0.166 120.545 120.400 -0.035 0.000 2.117 17 D HA -0.139 4.501 4.640 0.001 0.000 0.197 17 D C 1.917 178.197 176.300 -0.033 0.000 0.987 17 D CA 2.128 56.108 54.000 -0.033 0.000 0.829 17 D CB 0.080 40.879 40.800 -0.001 0.000 0.961 17 D HN 0.606 nan 8.370 nan 0.000 0.460 18 S N -0.866 114.825 115.700 -0.015 0.000 2.556 18 S HA 0.290 4.761 4.470 0.001 0.000 0.216 18 S C 1.091 175.676 174.600 -0.024 0.000 0.970 18 S CA -0.153 58.038 58.200 -0.015 0.000 0.912 18 S CB 0.522 63.722 63.200 0.000 0.000 0.790 18 S HN 0.197 nan 8.310 nan 0.000 0.504 19 G N 1.311 110.088 108.800 -0.037 0.000 2.569 19 G HA2 0.478 4.438 3.960 0.001 0.000 0.249 19 G HA3 0.478 4.438 3.960 0.001 0.000 0.249 19 G C -0.017 174.835 174.900 -0.081 0.000 1.216 19 G CA -0.321 44.750 45.100 -0.049 0.000 0.845 19 G HN 0.700 nan 8.290 nan 0.000 0.568 20 K N 0.368 120.719 120.400 -0.081 0.000 2.219 20 K HA 0.443 4.764 4.320 0.001 0.000 0.258 20 K C 1.002 177.474 176.600 -0.214 0.000 1.008 20 K CA -0.088 56.138 56.287 -0.102 0.000 0.928 20 K CB 0.079 32.550 32.500 -0.048 0.000 0.983 20 K HN 1.423 nan 8.250 nan 0.000 0.484 21 L N 0.649 121.736 121.223 -0.226 0.000 3.833 21 L HA -0.141 4.200 4.340 0.001 0.000 0.447 21 L C 0.660 177.314 176.870 -0.358 0.000 1.213 21 L CA 1.486 56.124 54.840 -0.337 0.000 0.801 21 L CB -1.903 39.770 42.059 -0.645 0.000 1.676 21 L HN 1.004 nan 8.230 nan 0.000 0.883 22 T N -1.182 113.232 114.554 -0.232 0.000 2.884 22 T HA 0.539 4.890 4.350 0.001 0.000 0.298 22 T C 1.330 175.919 174.700 -0.185 0.000 0.998 22 T CA 0.086 62.067 62.100 -0.198 0.000 1.124 22 T CB 1.387 70.166 68.868 -0.149 0.000 0.931 22 T HN 0.489 nan 8.240 nan 0.000 0.531 23 A N 3.805 126.530 122.820 -0.160 0.000 2.178 23 A HA 0.551 4.872 4.320 0.001 0.000 0.211 23 A C 1.596 179.069 177.584 -0.185 0.000 1.157 23 A CA 0.875 52.809 52.037 -0.172 0.000 0.780 23 A CB -1.196 17.749 19.000 -0.092 0.000 0.828 23 A HN 1.769 nan 8.150 nan 0.000 0.476 24 G N -0.860 107.841 108.800 -0.165 0.000 2.527 24 G HA2 -0.038 3.923 3.960 0.001 0.000 0.268 24 G HA3 -0.038 3.923 3.960 0.001 0.000 0.268 24 G C 1.344 176.165 174.900 -0.132 0.000 1.175 24 G CA 1.059 46.072 45.100 -0.145 0.000 0.962 24 G HN 1.404 nan 8.290 nan 0.000 0.560 25 A N 0.821 123.578 122.820 -0.105 0.000 1.883 25 A HA 0.097 4.417 4.320 0.001 0.000 0.217 25 A C 0.970 178.513 177.584 -0.069 0.000 1.186 25 A CA 3.528 55.520 52.037 -0.074 0.000 0.624 25 A CB -1.516 17.451 19.000 -0.055 0.000 0.822 25 A HN 0.702 nan 8.150 nan 0.000 0.444 26 P HA -0.097 nan 4.420 nan 0.000 0.218 26 P C 1.491 178.759 177.300 -0.054 0.000 1.149 26 P CA 1.806 64.856 63.100 -0.084 0.000 0.817 26 P CB -0.130 31.497 31.700 -0.122 0.000 0.785 27 A N 0.216 123.003 122.820 -0.055 0.000 1.897 27 A HA -0.169 4.151 4.320 0.001 0.000 0.215 27 A C 2.370 179.977 177.584 0.038 0.000 1.181 27 A CA 1.255 53.298 52.037 0.010 0.000 0.620 27 A CB -1.273 17.695 19.000 -0.053 0.000 0.821 27 A HN 0.146 nan 8.150 nan 0.000 0.443 28 Q N -0.539 119.211 119.800 -0.082 0.000 2.170 28 Q HA -0.069 4.271 4.340 0.001 0.000 0.203 28 Q C 2.225 178.283 176.000 0.097 0.000 0.976 28 Q CA 1.251 57.022 55.803 -0.052 0.000 0.858 28 Q CB -0.368 28.323 28.738 -0.078 0.000 0.907 28 Q HN 0.686 nan 8.270 nan 0.000 0.433 29 A N 1.100 123.951 122.820 0.053 0.000 2.067 29 A HA -0.114 4.207 4.320 0.001 0.000 0.219 29 A C 1.915 179.536 177.584 0.062 0.000 1.158 29 A CA 0.982 53.049 52.037 0.050 0.000 0.661 29 A CB -0.659 18.346 19.000 0.009 0.000 0.801 29 A HN 0.564 nan 8.150 nan 0.000 0.452 30 I N -4.146 116.472 120.570 0.079 0.000 3.793 30 I HA 0.179 4.350 4.170 0.001 0.000 0.315 30 I C 1.776 177.902 176.117 0.014 0.000 1.275 30 I CA 0.739 62.055 61.300 0.026 0.000 1.214 30 I CB 0.018 38.004 38.000 -0.025 0.000 1.018 30 I HN 0.074 nan 8.210 nan 0.000 0.439 31 S N 2.036 117.835 115.700 0.165 0.000 2.365 31 S HA -0.228 4.243 4.470 0.001 0.000 0.225 31 S C 1.654 176.318 174.600 0.106 0.000 1.039 31 S CA 2.400 60.744 58.200 0.241 0.000 1.033 31 S CB -0.323 63.135 63.200 0.430 0.000 0.887 31 S HN 0.600 nan 8.310 nan 0.000 0.447 32 D N 1.158 121.608 120.400 0.084 0.000 2.097 32 D HA -0.016 4.624 4.640 0.001 0.000 0.195 32 D C 2.210 178.517 176.300 0.012 0.000 0.989 32 D CA 1.380 55.409 54.000 0.049 0.000 0.827 32 D CB -0.693 40.135 40.800 0.047 0.000 0.966 32 D HN 0.485 nan 8.370 nan 0.000 0.456 33 A N 0.778 123.594 122.820 -0.007 0.000 1.898 33 A HA -0.085 4.236 4.320 0.001 0.000 0.216 33 A C 2.315 179.856 177.584 -0.072 0.000 1.181 33 A CA 0.696 52.714 52.037 -0.031 0.000 0.620 33 A CB -0.700 18.284 19.000 -0.027 0.000 0.819 33 A HN 0.251 nan 8.150 nan 0.000 0.442 34 I N 0.477 120.972 120.570 -0.125 0.000 2.315 34 I HA -0.236 3.935 4.170 0.001 0.000 0.248 34 I C 2.695 178.727 176.117 -0.141 0.000 1.117 34 I CA 1.830 63.012 61.300 -0.197 0.000 1.404 34 I CB -0.004 37.737 38.000 -0.432 0.000 1.071 34 I HN 0.487 nan 8.210 nan 0.000 0.419 35 S N 0.029 115.683 115.700 -0.077 0.000 2.387 35 S HA -0.207 4.264 4.470 0.001 0.000 0.226 35 S C 2.080 176.638 174.600 -0.070 0.000 1.026 35 S CA 0.916 59.090 58.200 -0.043 0.000 0.972 35 S CB -0.392 62.836 63.200 0.045 0.000 0.814 35 S HN 0.418 nan 8.310 nan 0.000 0.477 36 K N 0.854 121.228 120.400 -0.043 0.000 2.002 36 K HA -0.026 4.295 4.320 0.001 0.000 0.209 36 K C 2.126 178.689 176.600 -0.062 0.000 1.048 36 K CA 1.519 57.786 56.287 -0.033 0.000 0.930 36 K CB -0.547 31.945 32.500 -0.014 0.000 0.714 36 K HN 0.260 nan 8.250 nan 0.000 0.438 37 V N 0.989 120.855 119.914 -0.079 0.000 2.515 37 V HA -0.195 3.926 4.120 0.001 0.000 0.250 37 V C 1.724 177.742 176.094 -0.127 0.000 1.058 37 V CA 2.338 64.587 62.300 -0.086 0.000 1.064 37 V CB -0.298 31.477 31.823 -0.080 0.000 0.675 37 V HN 0.514 nan 8.190 nan 0.000 0.461 38 T N -0.188 114.247 114.554 -0.199 0.000 2.777 38 T HA -0.137 4.214 4.350 0.001 0.000 0.266 38 T C 1.975 176.425 174.700 -0.417 0.000 1.040 38 T CA 1.517 63.418 62.100 -0.332 0.000 1.141 38 T CB -0.215 68.390 68.868 -0.439 0.000 0.868 38 T HN 0.467 nan 8.240 nan 0.000 0.444 39 R N 0.296 120.584 120.500 -0.354 0.000 2.081 39 R HA 0.017 4.358 4.340 0.001 0.000 0.235 39 R C 2.386 178.693 176.300 0.012 0.000 1.131 39 R CA 0.940 56.953 56.100 -0.145 0.000 0.960 39 R CB -0.577 29.723 30.300 0.001 0.000 0.856 39 R HN 0.215 nan 8.270 nan 0.000 0.436 40 L N 0.793 122.001 121.223 -0.025 0.000 2.017 40 L HA -0.124 4.217 4.340 0.001 0.000 0.208 40 L C 2.277 179.139 176.870 -0.013 0.000 1.073 40 L CA 2.010 56.845 54.840 -0.009 0.000 0.745 40 L CB -0.652 41.395 42.059 -0.020 0.000 0.894 40 L HN 0.144 nan 8.230 nan 0.000 0.432 41 A N -0.945 121.858 122.820 -0.028 0.000 1.883 41 A HA -0.293 4.028 4.320 0.001 0.000 0.217 41 A C 2.293 179.885 177.584 0.012 0.000 1.186 41 A CA 2.010 54.035 52.037 -0.020 0.000 0.624 41 A CB -1.262 17.718 19.000 -0.033 0.000 0.822 41 A HN 0.552 nan 8.150 nan 0.000 0.444 42 F N 0.960 120.858 119.950 -0.087 0.000 2.134 42 F HA -0.147 4.381 4.527 0.002 0.000 0.299 42 F C 2.231 177.995 175.800 -0.060 0.000 1.097 42 F CA 2.059 60.040 58.000 -0.032 0.000 1.264 42 F CB -0.075 38.994 39.000 0.115 0.000 1.001 42 F HN 0.232 nan 8.300 nan 0.000 0.479 43 E N 0.331 120.498 120.200 -0.055 0.000 2.204 43 E HA -0.164 4.187 4.350 0.001 0.000 0.194 43 E C 2.241 178.737 176.600 -0.173 0.000 0.989 43 E CA 0.873 57.191 56.400 -0.137 0.000 0.824 43 E CB -0.385 29.312 29.700 -0.005 0.000 0.756 43 E HN 0.518 nan 8.360 nan 0.000 0.477 44 R N -0.570 119.849 120.500 -0.136 0.000 2.276 44 R HA 0.001 4.342 4.340 0.001 0.000 0.203 44 R C 1.259 177.454 176.300 -0.175 0.000 1.017 44 R CA 0.699 56.725 56.100 -0.123 0.000 1.010 44 R CB 0.216 30.469 30.300 -0.078 0.000 0.900 44 R HN 0.266 nan 8.270 nan 0.000 0.469 45 G N 1.113 109.750 108.800 -0.273 0.000 2.179 45 G HA2 -0.182 3.779 3.960 0.001 0.000 0.220 45 G HA3 -0.182 3.779 3.960 0.001 0.000 0.220 45 G C -0.407 174.267 174.900 -0.377 0.000 0.990 45 G CA -0.215 44.684 45.100 -0.335 0.000 0.646 45 G HN 0.237 nan 8.290 nan 0.000 0.517 46 D N -0.020 120.227 120.400 -0.256 0.000 2.362 46 D HA 0.415 5.056 4.640 0.001 0.000 0.242 46 D C 0.531 176.717 176.300 -0.189 0.000 1.132 46 D CA 0.248 54.130 54.000 -0.197 0.000 0.907 46 D CB 0.331 41.110 40.800 -0.036 0.000 1.195 46 D HN 0.297 nan 8.370 nan 0.000 0.429 47 Y N 0.361 120.750 120.300 0.149 0.000 2.319 47 Y HA 0.238 4.788 4.550 0.001 0.000 0.328 47 Y C 0.522 176.516 175.900 0.157 0.000 1.133 47 Y CA -0.565 57.648 58.100 0.188 0.000 1.265 47 Y CB 0.777 39.411 38.460 0.290 0.000 1.218 47 Y HN 0.020 nan 8.280 nan 0.000 0.508 48 I N 4.543 125.244 120.570 0.218 0.000 2.382 48 I HA 0.226 4.397 4.170 0.001 0.000 0.286 48 I C -1.083 174.990 176.117 -0.073 0.000 1.002 48 I CA -1.129 60.215 61.300 0.075 0.000 1.135 48 I CB 0.470 38.537 38.000 0.112 0.000 1.288 48 I HN 0.463 nan 8.210 nan 0.000 0.448 49 F N 5.910 125.837 119.950 -0.039 0.000 2.375 49 F HA 0.431 4.959 4.527 0.001 0.000 0.361 49 F C -0.027 175.628 175.800 -0.242 0.000 1.117 49 F CA -0.544 57.438 58.000 -0.029 0.000 1.037 49 F CB 0.984 39.901 39.000 -0.138 0.000 1.192 49 F HN 0.196 nan 8.300 nan 0.000 0.452 50 F N 1.857 121.877 119.950 0.116 0.000 2.404 50 F HA 0.288 4.815 4.527 0.001 0.000 0.359 50 F C 0.760 176.353 175.800 -0.345 0.000 1.134 50 F CA -0.670 57.236 58.000 -0.155 0.000 1.160 50 F CB 0.760 39.593 39.000 -0.277 0.000 1.186 50 F HN 0.329 nan 8.300 nan 0.000 0.526 51 T N 3.149 117.602 114.554 -0.170 0.000 2.801 51 T HA 0.633 4.984 4.350 0.001 0.000 0.306 51 T C -0.544 174.000 174.700 -0.259 0.000 1.020 51 T CA -0.727 61.240 62.100 -0.221 0.000 0.948 51 T CB 0.299 69.055 68.868 -0.187 0.000 0.962 51 T HN 0.211 nan 8.240 nan 0.000 0.465 52 I N 2.493 122.860 120.570 -0.338 0.000 2.436 52 I HA 0.369 4.540 4.170 0.001 0.000 0.289 52 I C 0.145 176.207 176.117 -0.092 0.000 1.010 52 I CA -0.976 60.164 61.300 -0.266 0.000 1.098 52 I CB 1.402 39.121 38.000 -0.468 0.000 1.266 52 I HN 0.682 nan 8.210 nan 0.000 0.434 53 D N 4.673 125.075 120.400 0.003 0.000 2.455 53 D HA 0.386 5.027 4.640 0.001 0.000 0.241 53 D C -0.114 176.247 176.300 0.102 0.000 1.138 53 D CA 0.541 54.584 54.000 0.071 0.000 0.877 53 D CB 0.898 41.838 40.800 0.233 0.000 1.187 53 D HN 0.712 nan 8.370 nan 0.000 0.451 54 A N 4.234 127.050 122.820 -0.007 0.000 2.335 54 A HA 0.461 4.781 4.320 0.001 0.000 0.304 54 A C -1.003 176.494 177.584 -0.144 0.000 1.118 54 A CA -0.665 51.375 52.037 0.005 0.000 0.757 54 A CB 0.924 19.935 19.000 0.019 0.000 1.188 54 A HN 0.672 nan 8.150 nan 0.000 0.460 55 H N 0.809 119.851 119.070 -0.047 0.000 2.621 55 H HA 0.821 5.378 4.556 0.001 0.000 0.360 55 H C 0.250 175.550 175.328 -0.047 0.000 1.163 55 H CA 0.518 56.515 56.048 -0.085 0.000 1.194 55 H CB 2.134 31.787 29.762 -0.182 0.000 1.649 55 H HN 0.968 nan 8.280 nan 0.000 0.532 69 P HA 0.388 nan 4.420 nan 0.000 0.274 69 P C -2.855 174.543 177.300 0.164 0.000 1.237 69 P CA -1.355 61.823 63.100 0.130 0.000 0.793 69 P CB 0.123 31.863 31.700 0.067 0.000 0.977 70 P HA 0.060 nan 4.420 nan 0.000 0.264 70 P C -0.272 177.008 177.300 -0.033 0.000 1.193 70 P CA 0.805 63.872 63.100 -0.055 0.000 0.763 70 P CB 0.037 31.715 31.700 -0.037 0.000 0.810 71 H N 0.404 119.306 119.070 -0.281 0.000 3.042 71 H HA 0.321 4.877 4.556 0.001 0.000 0.346 71 H C -0.417 174.805 175.328 -0.177 0.000 1.294 71 H CA -1.129 54.774 56.048 -0.242 0.000 1.141 71 H CB 0.467 30.039 29.762 -0.316 0.000 1.872 71 H HN 0.182 nan 8.280 nan 0.000 0.541 72 N N -0.016 118.697 118.700 0.022 0.000 2.714 72 N HA -0.179 4.562 4.740 0.001 0.000 0.252 72 N C -0.752 174.818 175.510 0.100 0.000 1.014 72 N CA 0.753 53.876 53.050 0.121 0.000 0.735 72 N CB -1.240 37.422 38.487 0.292 0.000 0.924 72 N HN 0.467 nan 8.380 nan 0.000 0.540 73 L N -0.053 121.199 121.223 0.049 0.000 2.397 73 L HA 0.543 4.884 4.340 0.001 0.000 0.271 73 L C 1.749 178.660 176.870 0.069 0.000 1.148 73 L CA -0.419 54.455 54.840 0.057 0.000 0.825 73 L CB 0.165 42.237 42.059 0.022 0.000 1.117 73 L HN 0.220 nan 8.230 nan 0.000 0.456 77 S N -0.378 115.336 115.700 0.023 0.000 2.522 77 S HA 0.180 4.650 4.470 0.001 0.000 0.227 77 S C 2.097 176.727 174.600 0.049 0.000 0.986 77 S CA 1.866 60.082 58.200 0.027 0.000 0.929 77 S CB -0.580 62.631 63.200 0.019 0.000 0.769 77 S HN 1.287 nan 8.310 nan 0.000 0.529 78 G N 0.560 109.395 108.800 0.057 0.000 2.956 78 G HA2 0.024 3.985 3.960 0.001 0.000 0.207 78 G HA3 0.024 3.985 3.960 0.001 0.000 0.207 78 G C 1.316 176.294 174.900 0.129 0.000 1.162 78 G CA -0.205 44.942 45.100 0.078 0.000 0.796 78 G HN 0.429 nan 8.290 nan 0.000 0.527 79 R N -0.345 120.236 120.500 0.135 0.000 2.476 79 R HA 0.121 4.461 4.340 0.001 0.000 0.276 79 R C -0.341 176.089 176.300 0.217 0.000 0.941 79 R CA -0.438 55.785 56.100 0.205 0.000 1.088 79 R CB 0.238 30.677 30.300 0.231 0.000 1.216 79 R HN 0.147 nan 8.270 nan 0.000 0.533 80 N N 1.640 120.416 118.700 0.127 0.000 2.492 80 N HA 0.085 4.825 4.740 0.001 0.000 0.260 80 N C -0.116 175.475 175.510 0.134 0.000 1.215 80 N CA 0.238 53.343 53.050 0.091 0.000 0.923 80 N CB 0.711 39.222 38.487 0.041 0.000 1.092 80 N HN 0.011 nan 8.380 nan 0.000 0.448 81 L N 2.182 123.478 121.223 0.123 0.000 2.410 81 L HA 0.118 4.459 4.340 0.001 0.000 0.273 81 L C 0.290 177.267 176.870 0.177 0.000 1.152 81 L CA -0.370 54.569 54.840 0.163 0.000 0.855 81 L CB 0.040 42.172 42.059 0.121 0.000 1.129 81 L HN 0.466 nan 8.230 nan 0.000 0.463 82 Y N 3.264 123.609 120.300 0.075 0.000 2.377 82 Y HA 0.426 4.977 4.550 0.001 0.000 0.330 82 Y C 0.979 176.988 175.900 0.180 0.000 1.108 82 Y CA 1.098 59.219 58.100 0.036 0.000 1.308 82 Y CB 0.760 39.091 38.460 -0.215 0.000 1.216 82 Y HN 0.807 nan 8.280 nan 0.000 0.518 83 G N 4.894 113.441 108.800 -0.422 0.000 2.539 83 G HA2 -0.421 3.540 3.960 0.001 0.000 0.256 83 G HA3 -0.421 3.540 3.960 0.001 0.000 0.256 83 G C 0.483 175.381 174.900 -0.004 0.000 1.233 83 G CA 0.384 45.338 45.100 -0.243 0.000 0.936 83 G HN 0.767 nan 8.290 nan 0.000 0.571 84 D N -0.525 119.914 120.400 0.065 0.000 2.263 84 D HA 0.026 4.667 4.640 0.001 0.000 0.208 84 D C 2.491 178.895 176.300 0.174 0.000 0.971 84 D CA 1.549 55.608 54.000 0.100 0.000 0.867 84 D CB -0.072 40.783 40.800 0.091 0.000 0.929 84 D HN 0.444 nan 8.370 nan 0.000 0.492 85 L N -0.163 121.190 121.223 0.216 0.000 2.083 85 L HA 0.092 4.433 4.340 0.001 0.000 0.209 85 L C 2.221 179.282 176.870 0.317 0.000 1.083 85 L CA 1.972 56.994 54.840 0.303 0.000 0.752 85 L CB -0.883 41.381 42.059 0.342 0.000 0.899 85 L HN 0.139 nan 8.230 nan 0.000 0.433 86 G N -0.399 108.525 108.800 0.207 0.000 2.422 86 G HA2 -0.186 3.775 3.960 0.001 0.000 0.218 86 G HA3 -0.186 3.775 3.960 0.001 0.000 0.218 86 G C 1.463 176.442 174.900 0.132 0.000 1.140 86 G CA 0.836 46.020 45.100 0.140 0.000 0.775 86 G HN 0.349 nan 8.290 nan 0.000 0.545 87 I N 0.264 120.909 120.570 0.124 0.000 2.286 87 I HA -0.004 4.166 4.170 0.001 0.000 0.245 87 I C 2.381 178.558 176.117 0.101 0.000 1.104 87 I CA 0.431 61.780 61.300 0.081 0.000 1.397 87 I CB -1.311 36.730 38.000 0.068 0.000 1.072 87 I HN 0.216 nan 8.210 nan 0.000 0.417 88 F N 1.569 121.565 119.950 0.077 0.000 2.091 88 F HA -0.337 4.191 4.527 0.001 0.000 0.299 88 F C 2.736 178.578 175.800 0.071 0.000 1.103 88 F CA 1.805 59.869 58.000 0.107 0.000 1.228 88 F CB -0.844 38.258 39.000 0.170 0.000 0.984 88 F HN 0.049 nan 8.300 nan 0.000 0.477 89 Y N 0.977 121.224 120.300 -0.089 0.000 2.274 89 Y HA -0.204 4.346 4.550 0.001 0.000 0.290 89 Y C 2.594 178.314 175.900 -0.300 0.000 1.145 89 Y CA 2.018 59.954 58.100 -0.273 0.000 1.203 89 Y CB -0.625 37.679 38.460 -0.260 0.000 0.984 89 Y HN 0.267 nan 8.280 nan 0.000 0.533 90 Q N -0.205 119.485 119.800 -0.183 0.000 2.119 90 Q HA -0.187 4.153 4.340 0.001 0.000 0.201 90 Q C 1.946 177.723 176.000 -0.372 0.000 0.972 90 Q CA 1.867 57.528 55.803 -0.236 0.000 0.847 90 Q CB 0.041 28.708 28.738 -0.119 0.000 0.903 90 Q HN 0.606 nan 8.270 nan 0.000 0.433 91 E N -1.034 118.889 120.200 -0.462 0.000 2.112 91 E HA -0.103 4.248 4.350 0.001 0.000 0.190 91 E C 0.887 176.892 176.600 -0.993 0.000 0.979 91 E CA 0.759 56.745 56.400 -0.690 0.000 0.814 91 E CB 0.295 29.554 29.700 -0.736 0.000 0.762 91 E HN 0.417 nan 8.360 nan 0.000 0.460 92 H N -1.773 116.863 119.070 -0.724 0.000 3.230 92 H HA 0.205 4.761 4.556 0.001 0.000 0.259 92 H C 1.636 176.524 175.328 -0.734 0.000 1.195 92 H CA 0.461 56.029 56.048 -0.800 0.000 1.112 92 H CB 0.837 29.774 29.762 -1.375 0.000 1.638 92 H HN 0.169 nan 8.280 nan 0.000 0.624 93 G N 1.237 109.562 108.800 -0.792 0.000 2.462 93 G HA2 -0.269 3.692 3.960 0.001 0.000 0.220 93 G HA3 -0.269 3.692 3.960 0.001 0.000 0.220 93 G C 1.724 176.313 174.900 -0.518 0.000 1.121 93 G CA 1.384 45.871 45.100 -1.020 0.000 0.758 93 G HN 0.439 nan 8.290 nan 0.000 0.559 94 S N -0.539 114.932 115.700 -0.382 0.000 2.548 94 S HA 0.085 4.555 4.470 0.001 0.000 0.215 94 S C 0.662 175.165 174.600 -0.161 0.000 0.976 94 S CA -0.107 57.954 58.200 -0.232 0.000 0.908 94 S CB 0.069 63.152 63.200 -0.195 0.000 0.781 94 S HN 0.323 nan 8.310 nan 0.000 0.519 95 D N 2.537 122.853 120.400 -0.140 0.000 2.443 95 D HA 0.036 4.676 4.640 0.001 0.000 0.239 95 D C 1.333 177.572 176.300 -0.102 0.000 1.136 95 D CA 0.701 54.680 54.000 -0.036 0.000 0.879 95 D CB 1.482 42.357 40.800 0.125 0.000 1.195 95 D HN 0.378 nan 8.370 nan 0.000 0.443 96 S N 3.806 119.467 115.700 -0.066 0.000 2.442 96 S HA -0.141 4.330 4.470 0.001 0.000 0.236 96 S C 1.528 176.010 174.600 -0.197 0.000 1.007 96 S CA 0.650 58.775 58.200 -0.125 0.000 0.965 96 S CB 0.002 63.195 63.200 -0.012 0.000 0.773 96 S HN 0.531 nan 8.310 nan 0.000 0.504 97 R N 0.391 120.880 120.500 -0.019 0.000 2.310 97 R HA 0.288 4.629 4.340 0.001 0.000 0.202 97 R C -0.564 175.759 176.300 0.039 0.000 0.933 97 R CA 0.084 56.283 56.100 0.165 0.000 1.054 97 R CB 0.256 30.665 30.300 0.183 0.000 0.985 97 R HN 0.296 nan 8.270 nan 0.000 0.489 98 V N 1.403 121.181 119.914 -0.227 0.000 2.495 98 V HA 0.387 4.508 4.120 0.001 0.000 0.298 98 V C -0.728 175.151 176.094 -0.357 0.000 1.031 98 V CA -0.609 61.638 62.300 -0.089 0.000 0.871 98 V CB 1.504 33.378 31.823 0.086 0.000 0.988 98 V HN -0.060 nan 8.190 nan 0.000 0.432 99 F N 2.522 122.523 119.950 0.085 0.000 2.563 99 F HA 0.513 5.040 4.527 0.001 0.000 0.316 99 F C -0.415 175.649 175.800 0.440 0.000 1.076 99 F CA -0.743 57.347 58.000 0.151 0.000 0.921 99 F CB 1.852 40.786 39.000 -0.109 0.000 1.209 99 F HN 0.496 nan 8.300 nan 0.000 0.462 100 W N 5.830 127.383 121.300 0.421 0.000 2.417 100 W HA 0.637 5.297 4.660 0.001 0.000 0.315 100 W C -1.754 174.917 176.519 0.253 0.000 1.045 100 W CA -1.066 56.471 57.345 0.320 0.000 1.221 100 W CB 1.794 31.380 29.460 0.211 0.000 1.309 100 W HN 0.509 nan 8.180 nan 0.000 0.453 101 M N 5.967 125.547 119.600 -0.032 0.000 2.197 101 M HA 0.185 4.666 4.480 0.001 0.000 0.301 101 M C -0.993 175.235 176.300 -0.121 0.000 0.987 101 M CA -0.330 54.981 55.300 0.019 0.000 0.921 101 M CB 1.226 33.844 32.600 0.031 0.000 1.569 101 M HN 0.207 nan 8.290 nan 0.000 0.431 102 D N 5.401 125.815 120.400 0.023 0.000 2.308 102 D HA 0.309 4.949 4.640 0.001 0.000 0.251 102 D C -0.659 175.614 176.300 -0.044 0.000 1.127 102 D CA 0.219 54.226 54.000 0.011 0.000 0.876 102 D CB 1.055 41.913 40.800 0.097 0.000 1.176 102 D HN 0.527 nan 8.370 nan 0.000 0.446 103 K N 0.461 120.817 120.400 -0.074 0.000 2.385 103 K HA 0.595 4.915 4.320 0.001 0.000 0.248 103 K C 0.058 176.579 176.600 -0.132 0.000 0.955 103 K CA -0.876 55.352 56.287 -0.098 0.000 0.816 103 K CB 2.458 34.904 32.500 -0.089 0.000 1.250 103 K HN 0.067 nan 8.250 nan 0.000 0.434 104 R N 0.096 120.483 120.500 -0.189 0.000 2.394 104 R HA 0.176 4.517 4.340 0.001 0.000 0.220 104 R C 0.145 176.327 176.300 -0.197 0.000 0.887 104 R CA -0.047 55.898 56.100 -0.258 0.000 1.034 104 R CB 0.451 30.574 30.300 -0.295 0.000 1.179 104 R HN 0.651 nan 8.270 nan 0.000 0.561 105 H N -1.816 117.156 119.070 -0.163 0.000 2.570 105 H HA 0.143 4.700 4.556 0.001 0.000 0.342 105 H C 0.258 175.481 175.328 -0.175 0.000 1.245 105 H CA -0.982 54.943 56.048 -0.206 0.000 1.318 105 H CB 1.043 30.778 29.762 -0.045 0.000 1.694 105 H HN -0.123 nan 8.280 nan 0.000 0.592 106 Y N -0.009 120.388 120.300 0.161 0.000 2.181 106 Y HA -0.156 4.395 4.550 0.001 0.000 0.288 106 Y C 1.806 177.756 175.900 0.084 0.000 1.146 106 Y CA 0.816 58.930 58.100 0.023 0.000 1.164 106 Y CB -0.267 38.043 38.460 -0.250 0.000 0.982 106 Y HN 0.313 nan 8.280 nan 0.000 0.515 107 S N 0.322 116.236 115.700 0.357 0.000 2.549 107 S HA 0.341 4.811 4.470 0.001 0.000 0.283 107 S C 1.326 176.024 174.600 0.163 0.000 1.320 107 S CA -0.071 58.312 58.200 0.304 0.000 1.058 107 S CB 1.005 64.422 63.200 0.362 0.000 0.882 107 S HN 0.376 nan 8.310 nan 0.000 0.498 108 A N 4.355 127.212 122.820 0.061 0.000 2.168 108 A HA 0.155 4.476 4.320 0.001 0.000 0.215 108 A C 1.259 178.677 177.584 -0.276 0.000 1.152 108 A CA 0.792 52.730 52.037 -0.164 0.000 0.716 108 A CB -0.532 18.274 19.000 -0.323 0.000 0.794 108 A HN 0.850 nan 8.150 nan 0.000 0.465 109 F N -0.549 119.385 119.950 -0.026 0.000 2.530 109 F HA 0.178 4.705 4.527 0.001 0.000 0.292 109 F C 1.523 177.324 175.800 0.001 0.000 1.109 109 F CA 0.527 58.506 58.000 -0.035 0.000 1.450 109 F CB 0.061 39.050 39.000 -0.018 0.000 1.114 109 F HN 0.056 nan 8.300 nan 0.000 0.560 110 S N 0.076 115.905 115.700 0.216 0.000 2.443 110 S HA 0.383 4.854 4.470 0.001 0.000 0.284 110 S C 1.056 175.680 174.600 0.041 0.000 1.206 110 S CA 0.524 58.833 58.200 0.182 0.000 1.074 110 S CB -0.282 63.117 63.200 0.331 0.000 0.963 110 S HN 0.722 nan 8.310 nan 0.000 0.501 111 G N 3.606 112.420 108.800 0.024 0.000 2.155 111 G HA2 -0.265 3.696 3.960 0.001 0.000 0.257 111 G HA3 -0.265 3.696 3.960 0.001 0.000 0.257 111 G C 0.282 175.159 174.900 -0.038 0.000 0.983 111 G CA 0.718 45.794 45.100 -0.040 0.000 0.676 111 G HN 1.195 nan 8.290 nan 0.000 0.528 112 T N -2.886 111.655 114.554 -0.021 0.000 2.919 112 T HA 0.594 4.945 4.350 0.001 0.000 0.282 112 T C 0.538 175.222 174.700 -0.027 0.000 1.020 112 T CA 0.372 62.448 62.100 -0.040 0.000 0.994 112 T CB 1.888 70.702 68.868 -0.090 0.000 1.180 112 T HN 0.278 nan 8.240 nan 0.000 0.566 113 D N -0.107 120.268 120.400 -0.042 0.000 2.463 113 D HA 0.076 4.717 4.640 0.001 0.000 0.224 113 D C 1.505 177.738 176.300 -0.111 0.000 1.174 113 D CA -0.476 53.501 54.000 -0.039 0.000 0.829 113 D CB -0.121 40.673 40.800 -0.010 0.000 0.993 113 D HN 0.292 nan 8.370 nan 0.000 0.497 114 L N 1.242 122.341 121.223 -0.207 0.000 1.990 114 L HA -0.160 4.180 4.340 0.001 0.000 0.213 114 L C 1.673 178.360 176.870 -0.305 0.000 1.072 114 L CA 2.066 56.634 54.840 -0.454 0.000 0.755 114 L CB -0.880 40.703 42.059 -0.793 0.000 0.889 114 L HN 0.000 nan 8.230 nan 0.000 0.432 115 D N -0.814 119.595 120.400 0.016 0.000 2.123 115 D HA -0.221 4.420 4.640 0.001 0.000 0.196 115 D C 2.188 178.530 176.300 0.069 0.000 0.992 115 D CA 1.757 55.875 54.000 0.196 0.000 0.833 115 D CB -0.166 40.804 40.800 0.283 0.000 0.954 115 D HN 0.498 nan 8.370 nan 0.000 0.455 116 I N 0.089 120.667 120.570 0.013 0.000 2.163 116 I HA -0.258 3.913 4.170 0.001 0.000 0.243 116 I C 2.508 178.603 176.117 -0.038 0.000 1.085 116 I CA 0.941 62.239 61.300 -0.003 0.000 1.347 116 I CB -0.185 37.815 38.000 -0.001 0.000 1.044 116 I HN 0.015 nan 8.210 nan 0.000 0.408 117 R N 0.548 120.986 120.500 -0.103 0.000 2.096 117 R HA -0.084 4.257 4.340 0.001 0.000 0.235 117 R C 2.237 178.446 176.300 -0.151 0.000 1.127 117 R CA 1.282 57.298 56.100 -0.140 0.000 0.968 117 R CB -0.815 29.351 30.300 -0.223 0.000 0.861 117 R HN 0.411 nan 8.270 nan 0.000 0.440 118 L N 0.316 121.429 121.223 -0.183 0.000 2.093 118 L HA -0.085 4.256 4.340 0.001 0.000 0.208 118 L C 2.675 179.567 176.870 0.036 0.000 1.085 118 L CA 1.030 55.814 54.840 -0.094 0.000 0.755 118 L CB -0.378 41.626 42.059 -0.091 0.000 0.904 118 L HN 0.042 nan 8.230 nan 0.000 0.435 119 R N 0.445 120.977 120.500 0.054 0.000 2.092 119 R HA -0.131 4.210 4.340 0.001 0.000 0.231 119 R C 2.045 178.353 176.300 0.013 0.000 1.119 119 R CA 1.105 57.230 56.100 0.041 0.000 0.970 119 R CB -0.389 29.928 30.300 0.029 0.000 0.864 119 R HN 0.495 nan 8.270 nan 0.000 0.440 120 E N 0.303 120.501 120.200 -0.004 0.000 2.118 120 E HA -0.172 4.179 4.350 0.001 0.000 0.195 120 E C 1.646 178.243 176.600 -0.005 0.000 0.992 120 E CA 1.141 57.538 56.400 -0.004 0.000 0.804 120 E CB -0.015 29.681 29.700 -0.007 0.000 0.741 120 E HN 0.212 nan 8.360 nan 0.000 0.458 121 R N 0.017 120.493 120.500 -0.040 0.000 2.334 121 R HA 0.164 4.505 4.340 0.001 0.000 0.220 121 R C -0.208 176.126 176.300 0.057 0.000 0.917 121 R CA -0.156 55.922 56.100 -0.037 0.000 1.073 121 R CB 0.446 30.560 30.300 -0.309 0.000 1.056 121 R HN -0.053 nan 8.270 nan 0.000 0.506 122 R N 0.094 120.624 120.500 0.050 0.000 3.322 122 R HA -0.141 4.200 4.340 0.001 0.000 0.253 122 R C -0.816 175.547 176.300 0.105 0.000 0.987 122 R CA 0.387 56.525 56.100 0.064 0.000 0.666 122 R CB -2.586 27.746 30.300 0.053 0.000 1.072 122 R HN 0.044 nan 8.270 nan 0.000 0.447 123 V N 1.276 121.277 119.914 0.145 0.000 2.555 123 V HA 0.062 4.182 4.120 0.001 0.000 0.286 123 V C 1.727 177.967 176.094 0.244 0.000 1.044 123 V CA 0.926 63.351 62.300 0.208 0.000 1.026 123 V CB 1.783 33.735 31.823 0.215 0.000 0.981 123 V HN 0.583 nan 8.190 nan 0.000 0.480 124 S N 2.063 117.878 115.700 0.192 0.000 2.505 124 S HA 0.153 4.624 4.470 0.001 0.000 0.216 124 S C 0.602 175.341 174.600 0.231 0.000 1.018 124 S CA -0.156 58.133 58.200 0.149 0.000 0.911 124 S CB 0.485 63.718 63.200 0.056 0.000 0.818 124 S HN 0.655 nan 8.310 nan 0.000 0.497 125 T N 2.865 117.545 114.554 0.209 0.000 2.881 125 T HA 0.654 5.005 4.350 0.001 0.000 0.290 125 T C -0.650 174.107 174.700 0.094 0.000 1.000 125 T CA -0.622 61.566 62.100 0.147 0.000 0.978 125 T CB 1.889 70.807 68.868 0.083 0.000 0.997 125 T HN 0.404 nan 8.240 nan 0.000 0.443 126 V N 1.148 121.083 119.914 0.034 0.000 2.547 126 V HA 0.769 4.890 4.120 0.001 0.000 0.299 126 V C -0.584 175.485 176.094 -0.041 0.000 1.040 126 V CA -1.037 61.234 62.300 -0.048 0.000 0.913 126 V CB 1.210 32.940 31.823 -0.155 0.000 0.992 126 V HN 0.857 nan 8.190 nan 0.000 0.449 127 I N 4.970 125.511 120.570 -0.049 0.000 2.355 127 I HA 0.443 4.614 4.170 0.001 0.000 0.288 127 I C -0.426 175.635 176.117 -0.094 0.000 0.999 127 I CA -0.329 60.932 61.300 -0.064 0.000 1.163 127 I CB 1.512 39.484 38.000 -0.046 0.000 1.316 127 I HN 0.466 nan 8.210 nan 0.000 0.454 128 L N 6.549 127.698 121.223 -0.123 0.000 2.295 128 L HA 0.638 4.979 4.340 0.001 0.000 0.285 128 L C 0.252 177.047 176.870 -0.124 0.000 1.035 128 L CA -0.365 54.392 54.840 -0.139 0.000 0.806 128 L CB 1.490 43.437 42.059 -0.187 0.000 1.214 128 L HN 0.629 nan 8.230 nan 0.000 0.426 129 T N -0.725 113.761 114.554 -0.113 0.000 2.883 129 T HA 0.921 5.272 4.350 0.001 0.000 0.296 129 T C 0.005 174.654 174.700 -0.086 0.000 1.117 129 T CA -0.108 61.931 62.100 -0.102 0.000 1.006 129 T CB 2.403 71.192 68.868 -0.133 0.000 1.191 129 T HN 1.057 nan 8.240 nan 0.000 0.508 130 G N -0.218 108.537 108.800 -0.075 0.000 2.384 130 G HA2 0.363 4.324 3.960 0.001 0.000 0.204 130 G HA3 0.363 4.324 3.960 0.001 0.000 0.204 130 G C -0.747 174.176 174.900 0.038 0.000 1.237 130 G CA 0.114 45.200 45.100 -0.023 0.000 1.060 130 G HN 2.154 nan 8.290 nan 0.000 0.514 131 V N -2.282 117.645 119.914 0.021 0.000 3.007 131 V HA 0.885 5.006 4.120 0.001 0.000 0.311 131 V C 0.140 176.188 176.094 -0.076 0.000 1.120 131 V CA -1.216 61.096 62.300 0.020 0.000 0.980 131 V CB 1.715 33.579 31.823 0.068 0.000 1.033 131 V HN 1.049 nan 8.190 nan 0.000 0.429 132 L N 2.014 123.246 121.223 0.014 0.000 2.343 132 L HA 0.456 4.797 4.340 0.001 0.000 0.275 132 L C 1.805 178.758 176.870 0.137 0.000 1.056 132 L CA -0.361 54.537 54.840 0.097 0.000 0.804 132 L CB 1.802 43.933 42.059 0.119 0.000 1.203 132 L HN 0.902 nan 8.230 nan 0.000 0.440 133 T N -0.619 114.059 114.554 0.207 0.000 2.699 133 T HA -0.193 4.158 4.350 0.001 0.000 0.268 133 T C 1.114 175.973 174.700 0.265 0.000 1.036 133 T CA 1.907 64.178 62.100 0.285 0.000 1.147 133 T CB -0.228 68.862 68.868 0.370 0.000 0.862 133 T HN 0.822 nan 8.240 nan 0.000 0.446 134 D N -0.163 120.349 120.400 0.186 0.000 2.339 134 D HA 0.133 4.774 4.640 0.001 0.000 0.217 134 D C 1.459 177.806 176.300 0.079 0.000 1.050 134 D CA 0.118 54.199 54.000 0.135 0.000 0.856 134 D CB 0.057 40.927 40.800 0.117 0.000 0.922 134 D HN 0.420 nan 8.370 nan 0.000 0.518 135 I N -0.471 120.121 120.570 0.036 0.000 4.716 135 I HA 0.010 4.181 4.170 0.001 0.000 0.240 135 I C 1.989 178.004 176.117 -0.170 0.000 1.006 135 I CA -0.230 60.962 61.300 -0.181 0.000 1.875 135 I CB -0.378 37.465 38.000 -0.262 0.000 1.537 135 I HN -0.051 nan 8.210 nan 0.000 0.461 136 C N 1.106 120.369 119.300 -0.061 0.000 2.429 136 C HA -0.082 4.379 4.460 0.001 0.000 0.277 136 C C 2.867 177.920 174.990 0.105 0.000 1.262 136 C CA 0.508 59.553 59.018 0.044 0.000 1.733 136 C CB -0.545 27.210 27.740 0.024 0.000 2.010 136 C HN 0.391 nan 8.230 nan 0.000 0.483 137 V N 0.829 120.810 119.914 0.111 0.000 2.307 137 V HA -0.186 3.935 4.120 0.001 0.000 0.245 137 V C 2.342 178.583 176.094 0.244 0.000 1.045 137 V CA 1.929 64.310 62.300 0.134 0.000 1.024 137 V CB -0.791 31.122 31.823 0.150 0.000 0.651 137 V HN 0.509 nan 8.190 nan 0.000 0.449 138 L N -0.171 121.281 121.223 0.381 0.000 2.017 138 L HA -0.185 4.155 4.340 0.001 0.000 0.208 138 L C 2.451 179.560 176.870 0.398 0.000 1.073 138 L CA 2.084 57.219 54.840 0.491 0.000 0.745 138 L CB -0.993 41.274 42.059 0.346 0.000 0.894 138 L HN 0.409 nan 8.230 nan 0.000 0.432 139 H N -1.503 117.668 119.070 0.169 0.000 2.387 139 H HA -0.135 4.422 4.556 0.001 0.000 0.299 139 H C 1.908 177.350 175.328 0.189 0.000 1.090 139 H CA 1.566 57.714 56.048 0.166 0.000 1.332 139 H CB -0.025 29.851 29.762 0.190 0.000 1.386 139 H HN 0.422 nan 8.280 nan 0.000 0.516 140 T N 0.656 115.399 114.554 0.315 0.000 2.708 140 T HA -0.118 4.233 4.350 0.001 0.000 0.266 140 T C 2.360 177.205 174.700 0.243 0.000 1.037 140 T CA 0.992 63.270 62.100 0.297 0.000 1.146 140 T CB -0.366 68.603 68.868 0.168 0.000 0.865 140 T HN 0.428 nan 8.240 nan 0.000 0.435 141 A N 1.099 124.012 122.820 0.155 0.000 1.902 141 A HA -0.030 4.290 4.320 0.001 0.000 0.217 141 A C 2.294 179.972 177.584 0.158 0.000 1.181 141 A CA 1.260 53.352 52.037 0.091 0.000 0.623 141 A CB -0.811 18.176 19.000 -0.023 0.000 0.818 141 A HN 0.518 nan 8.150 nan 0.000 0.443 142 I N -0.324 120.359 120.570 0.188 0.000 2.226 142 I HA -0.232 3.939 4.170 0.001 0.000 0.245 142 I C 1.954 178.135 176.117 0.107 0.000 1.100 142 I CA 1.478 62.871 61.300 0.155 0.000 1.374 142 I CB -0.398 37.666 38.000 0.106 0.000 1.057 142 I HN 0.230 nan 8.210 nan 0.000 0.413 143 D N 0.956 121.379 120.400 0.038 0.000 2.117 143 D HA -0.149 4.492 4.640 0.001 0.000 0.197 143 D C 2.265 178.347 176.300 -0.362 0.000 0.987 143 D CA 1.571 55.487 54.000 -0.141 0.000 0.829 143 D CB -0.171 40.553 40.800 -0.126 0.000 0.961 143 D HN 0.330 nan 8.370 nan 0.000 0.460 144 A N -0.013 122.612 122.820 -0.325 0.000 1.908 144 A HA -0.238 4.083 4.320 0.001 0.000 0.218 144 A C 2.210 179.818 177.584 0.041 0.000 1.181 144 A CA 1.418 53.331 52.037 -0.207 0.000 0.627 144 A CB -1.099 17.900 19.000 -0.003 0.000 0.818 144 A HN 0.367 nan 8.150 nan 0.000 0.445 145 Y N 1.430 121.709 120.300 -0.036 0.000 2.128 145 Y HA -0.248 4.303 4.550 0.002 0.000 0.284 145 Y C 2.153 178.025 175.900 -0.047 0.000 1.154 145 Y CA 2.284 60.374 58.100 -0.016 0.000 1.149 145 Y CB -0.247 38.217 38.460 0.007 0.000 0.976 145 Y HN 0.338 nan 8.280 nan 0.000 0.505 146 N N 0.302 119.016 118.700 0.024 0.000 2.309 146 N HA -0.113 4.627 4.740 0.001 0.000 0.182 146 N C 1.381 176.796 175.510 -0.159 0.000 1.018 146 N CA 1.348 54.356 53.050 -0.069 0.000 0.876 146 N CB -0.357 38.132 38.487 0.003 0.000 0.972 146 N HN 0.417 nan 8.380 nan 0.000 0.434 147 L N -0.355 120.766 121.223 -0.170 0.000 2.612 147 L HA 0.204 4.545 4.340 0.001 0.000 0.230 147 L C 0.983 177.661 176.870 -0.319 0.000 1.140 147 L CA -0.016 54.708 54.840 -0.193 0.000 0.896 147 L CB -0.319 41.661 42.059 -0.133 0.000 1.065 147 L HN 0.157 nan 8.230 nan 0.000 0.447 148 G N -0.917 107.703 108.800 -0.300 0.000 2.160 148 G HA2 -0.328 3.632 3.960 0.001 0.000 0.251 148 G HA3 -0.328 3.632 3.960 0.001 0.000 0.251 148 G C -0.078 174.620 174.900 -0.338 0.000 1.008 148 G CA -0.252 44.642 45.100 -0.344 0.000 0.724 148 G HN 0.304 nan 8.290 nan 0.000 0.514 149 Y N 0.733 120.951 120.300 -0.138 0.000 2.299 149 Y HA 0.430 4.981 4.550 0.001 0.000 0.326 149 Y C 0.950 176.820 175.900 -0.050 0.000 1.164 149 Y CA -0.643 57.413 58.100 -0.073 0.000 1.234 149 Y CB 0.724 39.159 38.460 -0.042 0.000 1.219 149 Y HN 0.068 nan 8.280 nan 0.000 0.497 150 D N 2.626 123.105 120.400 0.132 0.000 2.414 150 D HA 0.249 4.889 4.640 0.001 0.000 0.242 150 D C -0.520 175.837 176.300 0.095 0.000 1.129 150 D CA 0.464 54.516 54.000 0.087 0.000 0.885 150 D CB 0.714 41.549 40.800 0.059 0.000 1.198 150 D HN 0.327 nan 8.370 nan 0.000 0.437 151 I N 1.540 122.145 120.570 0.058 0.000 2.465 151 I HA 0.239 4.409 4.170 0.001 0.000 0.291 151 I C 0.158 176.258 176.117 -0.028 0.000 1.014 151 I CA -0.618 60.689 61.300 0.012 0.000 1.093 151 I CB 1.716 39.720 38.000 0.006 0.000 1.267 151 I HN 0.059 nan 8.210 nan 0.000 0.431 152 E N 6.315 126.481 120.200 -0.057 0.000 2.222 152 E HA 0.558 4.909 4.350 0.001 0.000 0.267 152 E C -1.175 175.351 176.600 -0.122 0.000 0.884 152 E CA -0.783 55.573 56.400 -0.073 0.000 0.764 152 E CB 2.766 32.436 29.700 -0.050 0.000 1.169 152 E HN 0.312 nan 8.360 nan 0.000 0.413 153 I N 2.939 123.431 120.570 -0.129 0.000 2.382 153 I HA 0.181 4.352 4.170 0.001 0.000 0.286 153 I C -0.130 175.941 176.117 -0.077 0.000 1.002 153 I CA -0.845 60.363 61.300 -0.154 0.000 1.135 153 I CB 1.516 39.393 38.000 -0.204 0.000 1.288 153 I HN 0.304 nan 8.210 nan 0.000 0.448 154 V N 7.447 127.320 119.914 -0.068 0.000 2.364 154 V HA 0.060 4.181 4.120 0.001 0.000 0.252 154 V C 1.654 177.747 176.094 -0.001 0.000 1.075 154 V CA -0.224 62.052 62.300 -0.040 0.000 1.033 154 V CB 0.308 32.098 31.823 -0.054 0.000 1.116 154 V HN 0.786 nan 8.190 nan 0.000 0.488 155 K N 6.562 126.974 120.400 0.020 0.000 2.044 155 K HA -0.116 4.205 4.320 0.001 0.000 0.210 155 K C -0.502 176.160 176.600 0.103 0.000 1.049 155 K CA 1.727 58.059 56.287 0.075 0.000 0.927 155 K CB -0.415 32.121 32.500 0.059 0.000 0.713 155 K HN 0.589 nan 8.250 nan 0.000 0.443 156 P HA 0.036 nan 4.420 nan 0.000 0.245 156 P C -0.276 177.029 177.300 0.007 0.000 1.212 156 P CA 0.766 63.889 63.100 0.039 0.000 0.774 156 P CB 0.472 32.184 31.700 0.020 0.000 0.999 157 A N -0.146 122.672 122.820 -0.004 0.000 2.564 157 A HA 0.415 4.736 4.320 0.001 0.000 0.279 157 A C 0.532 178.091 177.584 -0.043 0.000 1.232 157 A CA -0.193 51.807 52.037 -0.062 0.000 0.950 157 A CB 0.032 18.973 19.000 -0.098 0.000 1.138 157 A HN 0.097 nan 8.150 nan 0.000 0.526 158 V N -3.729 116.218 119.914 0.054 0.000 2.769 158 V HA 0.996 5.117 4.120 0.001 0.000 0.312 158 V C -0.381 175.816 176.094 0.172 0.000 1.061 158 V CA -0.518 61.856 62.300 0.123 0.000 0.931 158 V CB 1.228 33.160 31.823 0.183 0.000 1.010 158 V HN 0.993 nan 8.190 nan 0.000 0.433 159 A N 2.729 125.633 122.820 0.141 0.000 2.594 159 A HA 0.985 5.305 4.320 0.001 0.000 0.295 159 A C -0.400 177.242 177.584 0.097 0.000 1.071 159 A CA -0.042 52.010 52.037 0.024 0.000 0.685 159 A CB 1.822 20.806 19.000 -0.027 0.000 1.285 159 A HN 1.990 nan 8.150 nan 0.000 0.405 160 S N 0.144 115.876 115.700 0.053 0.000 2.704 160 S HA 0.662 5.133 4.470 0.001 0.000 0.296 160 S C 0.744 175.303 174.600 -0.069 0.000 1.138 160 S CA -0.583 57.656 58.200 0.065 0.000 0.875 160 S CB 0.743 64.056 63.200 0.187 0.000 1.151 160 S HN 0.573 nan 8.310 nan 0.000 0.500 161 I N -0.510 119.944 120.570 -0.193 0.000 2.226 161 I HA -0.029 4.142 4.170 0.001 0.000 0.245 161 I C 0.248 176.013 176.117 -0.587 0.000 1.100 161 I CA 1.113 62.065 61.300 -0.581 0.000 1.374 161 I CB 0.015 37.286 38.000 -1.214 0.000 1.057 161 I HN 0.418 nan 8.210 nan 0.000 0.413 162 W N 1.635 122.951 121.300 0.028 0.000 2.529 162 W HA 0.283 4.943 4.660 0.001 0.000 0.321 162 W C -1.715 174.837 176.519 0.055 0.000 1.047 162 W CA -1.931 55.430 57.345 0.027 0.000 1.216 162 W CB 0.458 29.928 29.460 0.018 0.000 1.357 162 W HN -0.149 nan 8.180 nan 0.000 0.489 163 P HA -0.229 nan 4.420 nan 0.000 0.218 163 P C 1.279 178.712 177.300 0.220 0.000 1.149 163 P CA 2.029 65.242 63.100 0.188 0.000 0.817 163 P CB 0.186 31.961 31.700 0.125 0.000 0.785 164 E N 0.051 120.372 120.200 0.200 0.000 2.150 164 E HA -0.163 4.188 4.350 0.001 0.000 0.193 164 E C 1.428 178.129 176.600 0.169 0.000 0.985 164 E CA 0.994 57.485 56.400 0.151 0.000 0.814 164 E CB -1.122 28.633 29.700 0.092 0.000 0.752 164 E HN 0.187 nan 8.360 nan 0.000 0.466 165 N N 0.904 119.727 118.700 0.206 0.000 2.171 165 N HA -0.141 4.599 4.740 0.001 0.000 0.184 165 N C 1.765 177.410 175.510 0.225 0.000 1.021 165 N CA 1.379 54.546 53.050 0.194 0.000 0.854 165 N CB -0.735 37.895 38.487 0.238 0.000 0.994 165 N HN 0.405 nan 8.380 nan 0.000 0.426 166 H N 0.935 120.091 119.070 0.143 0.000 2.352 166 H HA 0.010 4.567 4.556 0.001 0.000 0.299 166 H C 1.646 177.020 175.328 0.076 0.000 1.097 166 H CA 1.661 57.774 56.048 0.109 0.000 1.311 166 H CB 0.204 30.025 29.762 0.098 0.000 1.377 166 H HN 0.102 nan 8.280 nan 0.000 0.504 167 Q N -0.733 119.117 119.800 0.083 0.000 2.187 167 Q HA -0.096 4.245 4.340 0.001 0.000 0.199 167 Q C 2.240 178.216 176.000 -0.040 0.000 0.957 167 Q CA 0.967 56.767 55.803 -0.006 0.000 0.857 167 Q CB -0.523 28.255 28.738 0.067 0.000 0.929 167 Q HN 0.530 nan 8.270 nan 0.000 0.453 168 F N 1.479 121.373 119.950 -0.093 0.000 2.102 168 F HA -0.193 4.335 4.527 0.001 0.000 0.298 168 F C 2.120 177.782 175.800 -0.230 0.000 1.105 168 F CA 1.622 59.548 58.000 -0.122 0.000 1.239 168 F CB -0.306 38.635 39.000 -0.098 0.000 0.991 168 F HN 0.038 nan 8.300 nan 0.000 0.474 169 A N 0.878 123.617 122.820 -0.135 0.000 1.877 169 A HA -0.139 4.182 4.320 0.001 0.000 0.216 169 A C 2.319 179.250 177.584 -1.089 0.000 1.186 169 A CA 1.857 53.544 52.037 -0.583 0.000 0.620 169 A CB -1.277 17.515 19.000 -0.348 0.000 0.822 169 A HN 0.523 nan 8.150 nan 0.000 0.443 170 L N -0.723 120.146 121.223 -0.590 0.000 2.042 170 L HA -0.157 4.184 4.340 0.001 0.000 0.210 170 L C 2.830 179.531 176.870 -0.281 0.000 1.076 170 L CA 1.161 55.809 54.840 -0.319 0.000 0.749 170 L CB -0.798 41.131 42.059 -0.217 0.000 0.893 170 L HN 0.511 nan 8.230 nan 0.000 0.432 171 G N -1.488 107.110 108.800 -0.336 0.000 2.418 171 G HA2 -0.329 3.632 3.960 0.001 0.000 0.217 171 G HA3 -0.329 3.632 3.960 0.001 0.000 0.217 171 G C 1.333 176.016 174.900 -0.361 0.000 1.158 171 G CA 0.967 45.887 45.100 -0.299 0.000 0.771 171 G HN 0.411 nan 8.290 nan 0.000 0.545 172 H N -0.134 118.531 119.070 -0.674 0.000 2.321 172 H HA -0.040 4.517 4.556 0.001 0.000 0.300 172 H C 2.269 177.417 175.328 -0.300 0.000 1.087 172 H CA 1.708 57.396 56.048 -0.599 0.000 1.319 172 H CB -0.163 29.123 29.762 -0.795 0.000 1.379 172 H HN 0.294 nan 8.280 nan 0.000 0.501 173 F N 1.031 120.916 119.950 -0.107 0.000 2.095 173 F HA -0.124 4.404 4.527 0.002 0.000 0.298 173 F C 2.664 178.376 175.800 -0.148 0.000 1.104 173 F CA 1.611 59.550 58.000 -0.101 0.000 1.232 173 F CB -0.856 38.112 39.000 -0.053 0.000 0.987 173 F HN 0.187 nan 8.300 nan 0.000 0.475 174 K N 0.006 120.426 120.400 0.034 0.000 2.031 174 K HA -0.122 4.198 4.320 0.001 0.000 0.205 174 K C 1.736 178.285 176.600 -0.085 0.000 1.049 174 K CA 1.499 57.768 56.287 -0.029 0.000 0.939 174 K CB -0.078 32.395 32.500 -0.046 0.000 0.717 174 K HN 0.142 nan 8.250 nan 0.000 0.438 175 N N -0.521 118.090 118.700 -0.147 0.000 2.395 175 N HA -0.027 4.714 4.740 0.001 0.000 0.175 175 N C 1.251 176.639 175.510 -0.204 0.000 1.029 175 N CA 1.049 54.006 53.050 -0.156 0.000 0.897 175 N CB 0.366 38.757 38.487 -0.160 0.000 0.991 175 N HN 0.188 nan 8.380 nan 0.000 0.441 176 T N 0.678 115.033 114.554 -0.331 0.000 3.045 176 T HA 0.275 4.626 4.350 0.001 0.000 0.239 176 T C 1.911 176.358 174.700 -0.422 0.000 1.008 176 T CA 0.088 61.928 62.100 -0.434 0.000 1.143 176 T CB 0.321 68.716 68.868 -0.787 0.000 0.894 176 T HN 0.001 nan 8.240 nan 0.000 0.451 177 L N 0.730 121.714 121.223 -0.399 0.000 2.446 177 L HA 0.301 4.642 4.340 0.001 0.000 0.219 177 L C 1.820 178.686 176.870 -0.007 0.000 1.116 177 L CA 0.424 55.075 54.840 -0.315 0.000 0.844 177 L CB -0.558 41.416 42.059 -0.142 0.000 0.970 177 L HN 0.516 nan 8.230 nan 0.000 0.457 178 G N 1.009 109.791 108.800 -0.029 0.000 2.198 178 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 178 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 178 G C 0.400 175.319 174.900 0.031 0.000 1.025 178 G CA 0.178 45.289 45.100 0.018 0.000 0.769 178 G HN 0.524 nan 8.290 nan 0.000 0.507 179 A N -0.426 122.413 122.820 0.031 0.000 2.386 179 A HA 0.607 4.928 4.320 0.001 0.000 0.248 179 A C 0.735 178.311 177.584 -0.013 0.000 1.082 179 A CA 0.478 52.525 52.037 0.017 0.000 0.789 179 A CB 0.472 19.479 19.000 0.012 0.000 1.025 179 A HN 0.550 nan 8.150 nan 0.000 0.490 180 K N 2.201 122.580 120.400 -0.034 0.000 2.248 180 K HA 0.428 4.748 4.320 0.001 0.000 0.281 180 K C -1.026 175.527 176.600 -0.078 0.000 1.054 180 K CA -0.211 56.035 56.287 -0.068 0.000 0.903 180 K CB 0.266 32.729 32.500 -0.063 0.000 1.077 180 K HN 0.665 nan 8.250 nan 0.000 0.474 181 L N 5.774 126.938 121.223 -0.098 0.000 2.313 181 L HA 0.265 4.606 4.340 0.001 0.000 0.282 181 L C 0.156 176.961 176.870 -0.108 0.000 1.092 181 L CA -0.739 54.052 54.840 -0.082 0.000 0.831 181 L CB 0.910 42.930 42.059 -0.065 0.000 1.159 181 L HN 0.425 nan 8.230 nan 0.000 0.442 182 V N -0.505 119.365 119.914 -0.073 0.000 3.046 182 V HA 0.655 4.776 4.120 0.001 0.000 0.316 182 V C -0.586 175.487 176.094 -0.035 0.000 1.104 182 V CA -0.947 61.317 62.300 -0.062 0.000 1.006 182 V CB 2.086 33.878 31.823 -0.051 0.000 1.058 182 V HN 0.749 nan 8.190 nan 0.000 0.440 183 D N 0.931 121.317 120.400 -0.022 0.000 2.511 183 D HA 0.230 4.870 4.640 0.001 0.000 0.276 183 D C 1.055 177.348 176.300 -0.013 0.000 1.220 183 D CA 0.048 54.044 54.000 -0.008 0.000 1.077 183 D CB 0.290 41.094 40.800 0.006 0.000 1.126 183 D HN 0.723 nan 8.370 nan 0.000 0.583 184 E N -0.310 119.884 120.200 -0.009 0.000 2.409 184 E HA -0.180 4.171 4.350 0.001 0.000 0.198 184 E C 0.059 176.649 176.600 -0.016 0.000 1.024 184 E CA 0.672 57.061 56.400 -0.018 0.000 0.861 184 E CB -0.529 29.163 29.700 -0.013 0.000 0.788 184 E HN 0.382 nan 8.360 nan 0.000 0.521 185 N N 1.045 119.741 118.700 -0.007 0.000 2.268 185 N HA 0.149 4.890 4.740 0.001 0.000 0.204 185 N C 0.460 175.967 175.510 -0.006 0.000 1.124 185 N CA 0.027 53.075 53.050 -0.004 0.000 0.838 185 N CB 0.538 39.029 38.487 0.007 0.000 0.994 185 N HN 0.145 nan 8.380 nan 0.000 0.489 186 L N -0.219 120.996 121.223 -0.014 0.000 4.040 186 L HA -0.244 4.097 4.340 0.001 0.000 0.410 186 L C -0.677 176.189 176.870 -0.006 0.000 1.187 186 L CA 0.479 55.309 54.840 -0.016 0.000 0.956 186 L CB -1.579 40.469 42.059 -0.019 0.000 2.022 186 L HN 0.217 nan 8.230 nan 0.000 0.897 187 N N 1.090 119.792 118.700 0.002 0.000 2.456 187 N HA 0.230 4.971 4.740 0.001 0.000 0.288 187 N C 0.095 175.604 175.510 -0.000 0.000 1.059 187 N CA -0.362 52.700 53.050 0.020 0.000 0.946 187 N CB 1.454 39.967 38.487 0.042 0.000 1.150 187 N HN 0.212 nan 8.380 nan 0.000 0.479 188 E N 1.848 122.043 120.200 -0.009 0.000 2.452 188 E HA 0.015 4.366 4.350 0.001 0.000 0.261 188 E C -0.613 175.872 176.600 -0.191 0.000 0.987 188 E CA 0.008 56.324 56.400 -0.140 0.000 0.926 188 E CB 0.540 30.124 29.700 -0.194 0.000 0.934 188 E HN 0.370 nan 8.360 nan 0.000 0.452 189 L N 4.769 125.807 121.223 -0.308 0.000 2.325 189 L HA 0.449 4.790 4.340 0.001 0.000 0.279 189 L C -0.514 176.077 176.870 -0.465 0.000 1.054 189 L CA -0.535 54.179 54.840 -0.210 0.000 0.804 189 L CB 0.659 42.660 42.059 -0.097 0.000 1.200 189 L HN 0.561 nan 8.230 nan 0.000 0.436 190 F N 0.000 119.956 119.950 0.010 0.000 2.286 190 F HA 0.000 4.528 4.527 0.001 0.000 0.279 190 F CA 0.000 58.005 58.000 0.008 0.000 1.383 190 F CB 0.000 39.004 39.000 0.006 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574