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 3kzf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAGKTVVIAL GGNAMLXXKE KGDYDTQRKN VEIAASEIYK IHKAGYKVVL DATA SEQUENCE TSGNGPQVGA IKLQNQAAAG VSPEMPLHVC GAMSQGFIGY MMSQAMDNVF DATA SEQUENCE CANNEPANCV TCVTQTLVDP KDQAFTNPTK PVGXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXG WRVVVPSPRP LEIVEYGVIK TLIDNNVLVI CTNGGGIPCK DATA SEQUENCE RENKVISGVD AVIDKDLATS LLAKTLNSDY LMILTDVLNA CINYKKPDER DATA SEQUENCE KLEEIKLSEI LALEKDGHFA XXSMGPKVRA AIEFTQATGK MSIITSLSTA DATA SEQUENCE VDALNGKCGT RIIKD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.209 63.200 0.016 0.000 0.593 3 A N 1.366 124.173 122.820 -0.023 0.000 2.348 3 A HA 0.699 5.020 4.320 0.003 0.000 0.224 3 A C 1.173 178.728 177.584 -0.047 0.000 1.227 3 A CA 0.347 52.365 52.037 -0.032 0.000 0.885 3 A CB -0.391 18.584 19.000 -0.042 0.000 0.933 3 A HN 0.790 nan 8.150 nan 0.000 0.506 4 G N 0.681 109.452 108.800 -0.049 0.000 2.361 4 G HA2 0.367 4.329 3.960 0.003 0.000 0.260 4 G HA3 0.367 4.329 3.960 0.003 0.000 0.260 4 G C 0.005 174.906 174.900 0.001 0.000 1.261 4 G CA -0.345 44.712 45.100 -0.072 0.000 0.897 4 G HN 0.411 nan 8.290 nan 0.000 0.499 5 K N 0.598 121.002 120.400 0.007 0.000 2.336 5 K HA 0.208 4.530 4.320 0.003 0.000 0.262 5 K C 0.624 177.374 176.600 0.250 0.000 0.992 5 K CA 0.319 56.687 56.287 0.136 0.000 0.927 5 K CB 0.600 33.229 32.500 0.215 0.000 0.956 5 K HN 0.515 nan 8.250 nan 0.000 0.495 6 T N -0.030 114.680 114.554 0.260 0.000 2.823 6 T HA 0.406 4.758 4.350 0.003 0.000 0.279 6 T C -1.378 173.501 174.700 0.298 0.000 0.998 6 T CA -0.785 61.464 62.100 0.248 0.000 0.994 6 T CB 1.186 70.152 68.868 0.164 0.000 0.960 6 T HN 0.245 nan 8.240 nan 0.000 0.448 7 V N 6.023 126.066 119.914 0.217 0.000 2.525 7 V HA 0.665 4.787 4.120 0.003 0.000 0.299 7 V C -1.128 174.988 176.094 0.037 0.000 1.034 7 V CA -0.561 61.817 62.300 0.129 0.000 0.863 7 V CB 1.835 33.594 31.823 -0.107 0.000 0.999 7 V HN 0.860 nan 8.190 nan 0.000 0.423 8 V N 8.593 128.507 119.914 -0.000 0.000 2.311 8 V HA 0.515 4.636 4.120 0.003 0.000 0.275 8 V C 0.031 176.066 176.094 -0.098 0.000 1.022 8 V CA -0.280 61.993 62.300 -0.045 0.000 0.830 8 V CB 1.206 32.995 31.823 -0.057 0.000 1.012 8 V HN 0.718 nan 8.190 nan 0.000 0.452 9 I N 4.128 124.653 120.570 -0.075 0.000 2.339 9 I HA 0.632 4.804 4.170 0.003 0.000 0.290 9 I C 0.434 176.508 176.117 -0.070 0.000 0.994 9 I CA -0.420 60.827 61.300 -0.088 0.000 1.191 9 I CB 1.761 39.714 38.000 -0.078 0.000 1.343 9 I HN 0.636 nan 8.210 nan 0.000 0.458 10 A N 8.190 130.962 122.820 -0.080 0.000 2.412 10 A HA 0.530 4.851 4.320 0.003 0.000 0.334 10 A C -0.142 177.408 177.584 -0.057 0.000 1.419 10 A CA -0.499 51.501 52.037 -0.063 0.000 0.930 10 A CB 0.155 19.113 19.000 -0.069 0.000 1.149 10 A HN 0.658 nan 8.150 nan 0.000 0.515 11 L N 2.104 123.299 121.223 -0.047 0.000 2.483 11 L HA 0.148 4.490 4.340 0.003 0.000 0.275 11 L C 1.546 178.392 176.870 -0.039 0.000 1.220 11 L CA 0.206 55.020 54.840 -0.043 0.000 0.833 11 L CB 0.486 42.521 42.059 -0.039 0.000 1.102 11 L HN 0.811 nan 8.230 nan 0.000 0.490 12 G N 0.776 109.554 108.800 -0.037 0.000 2.525 12 G HA2 0.269 4.231 3.960 0.003 0.000 0.276 12 G HA3 0.269 4.231 3.960 0.003 0.000 0.276 12 G C 0.897 175.785 174.900 -0.019 0.000 1.388 12 G CA 0.151 45.234 45.100 -0.030 0.000 1.050 12 G HN 0.844 nan 8.290 nan 0.000 0.520 13 G N -0.403 108.392 108.800 -0.007 0.000 2.545 13 G HA2 -0.089 3.872 3.960 0.003 0.000 0.212 13 G HA3 -0.089 3.872 3.960 0.003 0.000 0.212 13 G C 1.309 176.214 174.900 0.008 0.000 1.144 13 G CA 0.831 45.937 45.100 0.010 0.000 0.813 13 G HN 0.667 nan 8.290 nan 0.000 0.531 14 N N 1.297 119.999 118.700 0.002 0.000 2.434 14 N HA 0.271 5.013 4.740 0.003 0.000 0.196 14 N C 1.684 177.184 175.510 -0.017 0.000 1.183 14 N CA 0.727 53.776 53.050 -0.002 0.000 0.849 14 N CB 0.026 38.514 38.487 0.002 0.000 0.992 14 N HN 0.155 nan 8.380 nan 0.000 0.460 15 A N -0.059 122.746 122.820 -0.025 0.000 2.066 15 A HA 0.120 4.442 4.320 0.003 0.000 0.218 15 A C 1.875 179.430 177.584 -0.050 0.000 1.157 15 A CA 0.902 52.917 52.037 -0.037 0.000 0.670 15 A CB -0.218 18.758 19.000 -0.040 0.000 0.804 15 A HN 0.417 nan 8.150 nan 0.000 0.453 16 M N -1.722 117.851 119.600 -0.044 0.000 2.249 16 M HA 0.343 4.825 4.480 0.003 0.000 0.318 16 M C -0.308 175.975 176.300 -0.029 0.000 0.930 16 M CA 0.099 55.365 55.300 -0.057 0.000 1.080 16 M CB 0.909 33.462 32.600 -0.078 0.000 1.797 16 M HN 0.095 nan 8.290 nan 0.000 0.619 21 E N 2.113 122.354 120.200 0.068 0.000 2.383 21 E HA 0.212 4.564 4.350 0.003 0.000 0.264 21 E C -0.574 176.058 176.600 0.053 0.000 1.050 21 E CA 0.072 56.503 56.400 0.050 0.000 0.896 21 E CB 0.985 30.706 29.700 0.035 0.000 0.982 21 E HN 0.050 nan 8.360 nan 0.000 0.424 22 K N -0.298 120.124 120.400 0.036 0.000 2.502 22 K HA 0.592 4.914 4.320 0.003 0.000 0.257 22 K C 0.357 176.975 176.600 0.030 0.000 0.938 22 K CA -0.750 55.556 56.287 0.030 0.000 0.819 22 K CB 2.208 34.716 32.500 0.014 0.000 1.333 22 K HN 0.719 nan 8.250 nan 0.000 0.434 23 G N 0.850 109.673 108.800 0.039 0.000 3.658 23 G HA2 -0.147 3.815 3.960 0.003 0.000 0.220 23 G HA3 -0.147 3.815 3.960 0.003 0.000 0.220 23 G C -0.091 174.863 174.900 0.090 0.000 0.917 23 G CA 0.059 45.193 45.100 0.058 0.000 0.865 23 G HN 0.685 nan 8.290 nan 0.000 0.652 24 D N -0.077 120.370 120.400 0.078 0.000 2.369 24 D HA 0.083 4.725 4.640 0.003 0.000 0.241 24 D C 1.256 177.655 176.300 0.166 0.000 1.271 24 D CA -0.099 53.965 54.000 0.107 0.000 0.942 24 D CB 0.953 41.798 40.800 0.075 0.000 1.129 24 D HN 0.085 nan 8.370 nan 0.000 0.476 25 Y N 0.515 120.868 120.300 0.088 0.000 2.163 25 Y HA -0.153 4.399 4.550 0.002 0.000 0.288 25 Y C 1.783 177.748 175.900 0.108 0.000 1.136 25 Y CA 1.927 60.118 58.100 0.152 0.000 1.147 25 Y CB -0.362 38.182 38.460 0.140 0.000 0.987 25 Y HN 0.295 nan 8.280 nan 0.000 0.509 26 D N -0.394 119.907 120.400 -0.165 0.000 2.158 26 D HA -0.176 4.466 4.640 0.003 0.000 0.197 26 D C 2.087 178.254 176.300 -0.222 0.000 0.995 26 D CA 2.072 55.905 54.000 -0.278 0.000 0.846 26 D CB -0.490 40.259 40.800 -0.085 0.000 0.941 26 D HN 0.420 nan 8.370 nan 0.000 0.456 27 T N 1.310 115.801 114.554 -0.104 0.000 2.737 27 T HA -0.136 4.215 4.350 0.003 0.000 0.265 27 T C 1.965 176.616 174.700 -0.082 0.000 1.038 27 T CA 0.981 63.042 62.100 -0.064 0.000 1.144 27 T CB -0.115 68.746 68.868 -0.013 0.000 0.866 27 T HN 0.265 nan 8.240 nan 0.000 0.434 28 Q N 0.959 120.713 119.800 -0.076 0.000 1.993 28 Q HA -0.117 4.224 4.340 0.003 0.000 0.202 28 Q C 2.514 178.416 176.000 -0.163 0.000 0.984 28 Q CA 1.146 56.897 55.803 -0.086 0.000 0.837 28 Q CB -0.409 28.311 28.738 -0.030 0.000 0.902 28 Q HN 0.424 nan 8.270 nan 0.000 0.423 29 R N 1.383 121.710 120.500 -0.288 0.000 2.189 29 R HA -0.254 4.088 4.340 0.003 0.000 0.252 29 R C 2.168 178.351 176.300 -0.195 0.000 1.134 29 R CA 2.316 58.228 56.100 -0.313 0.000 0.954 29 R CB -0.097 29.889 30.300 -0.523 0.000 0.890 29 R HN 0.201 nan 8.270 nan 0.000 0.443 30 K N -0.181 120.119 120.400 -0.167 0.000 2.032 30 K HA -0.159 4.163 4.320 0.003 0.000 0.209 30 K C 1.921 178.470 176.600 -0.084 0.000 1.048 30 K CA 2.223 58.446 56.287 -0.107 0.000 0.927 30 K CB -0.315 32.134 32.500 -0.085 0.000 0.712 30 K HN 0.402 nan 8.250 nan 0.000 0.441 31 N N 0.275 118.927 118.700 -0.080 0.000 2.289 31 N HA -0.119 4.623 4.740 0.003 0.000 0.184 31 N C 1.628 177.099 175.510 -0.065 0.000 1.016 31 N CA 0.594 53.608 53.050 -0.060 0.000 0.872 31 N CB 0.093 38.551 38.487 -0.047 0.000 0.973 31 N HN -0.066 nan 8.380 nan 0.000 0.433 32 V N 0.812 120.673 119.914 -0.088 0.000 2.302 32 V HA -0.166 3.956 4.120 0.003 0.000 0.243 32 V C 2.056 178.108 176.094 -0.071 0.000 1.036 32 V CA 1.427 63.675 62.300 -0.087 0.000 1.020 32 V CB -0.469 31.281 31.823 -0.122 0.000 0.657 32 V HN 0.222 nan 8.190 nan 0.000 0.453 33 E N -0.017 120.135 120.200 -0.080 0.000 2.197 33 E HA -0.290 4.062 4.350 0.003 0.000 0.205 33 E C 1.935 178.511 176.600 -0.041 0.000 1.029 33 E CA 2.142 58.505 56.400 -0.063 0.000 0.828 33 E CB -0.258 29.401 29.700 -0.070 0.000 0.737 33 E HN 0.621 nan 8.360 nan 0.000 0.464 34 I N -0.502 120.044 120.570 -0.040 0.000 2.406 34 I HA -0.186 3.986 4.170 0.003 0.000 0.249 34 I C 2.319 178.426 176.117 -0.018 0.000 1.122 34 I CA 0.765 62.049 61.300 -0.027 0.000 1.431 34 I CB -0.210 37.772 38.000 -0.029 0.000 1.087 34 I HN 0.165 nan 8.210 nan 0.000 0.424 35 A N 0.871 123.677 122.820 -0.024 0.000 1.898 35 A HA -0.101 4.221 4.320 0.003 0.000 0.216 35 A C 2.555 180.140 177.584 0.002 0.000 1.181 35 A CA 1.565 53.592 52.037 -0.017 0.000 0.620 35 A CB -0.863 18.120 19.000 -0.028 0.000 0.819 35 A HN 0.381 nan 8.150 nan 0.000 0.442 36 A N 0.836 123.658 122.820 0.002 0.000 1.863 36 A HA -0.295 4.026 4.320 0.003 0.000 0.218 36 A C 2.579 180.205 177.584 0.070 0.000 1.233 36 A CA 3.561 55.618 52.037 0.033 0.000 0.655 36 A CB -1.522 17.485 19.000 0.011 0.000 0.839 36 A HN 1.253 nan 8.150 nan 0.000 0.454 37 S N -0.627 115.100 115.700 0.044 0.000 2.392 37 S HA -0.258 4.214 4.470 0.003 0.000 0.232 37 S C 1.687 176.339 174.600 0.086 0.000 1.041 37 S CA 1.714 59.953 58.200 0.065 0.000 1.026 37 S CB -0.561 62.654 63.200 0.024 0.000 0.845 37 S HN 0.559 nan 8.310 nan 0.000 0.465 38 E N 1.182 121.409 120.200 0.044 0.000 2.051 38 E HA -0.029 4.323 4.350 0.003 0.000 0.192 38 E C 2.152 178.771 176.600 0.032 0.000 0.991 38 E CA 0.884 57.299 56.400 0.025 0.000 0.799 38 E CB -0.400 29.299 29.700 -0.002 0.000 0.748 38 E HN 0.474 nan 8.360 nan 0.000 0.449 39 I N 0.344 120.945 120.570 0.052 0.000 2.315 39 I HA -0.234 3.937 4.170 0.003 0.000 0.248 39 I C 2.289 178.465 176.117 0.098 0.000 1.117 39 I CA 0.794 62.127 61.300 0.054 0.000 1.404 39 I CB -1.226 36.809 38.000 0.058 0.000 1.071 39 I HN 0.124 nan 8.210 nan 0.000 0.419 40 Y N 2.575 122.887 120.300 0.020 0.000 2.207 40 Y HA -0.271 4.280 4.550 0.001 0.000 0.287 40 Y C 2.430 178.332 175.900 0.003 0.000 1.156 40 Y CA 1.683 59.779 58.100 -0.007 0.000 1.182 40 Y CB -0.135 38.278 38.460 -0.078 0.000 0.979 40 Y HN 0.081 nan 8.280 nan 0.000 0.521 41 K N 0.276 120.638 120.400 -0.063 0.000 2.020 41 K HA -0.235 4.087 4.320 0.003 0.000 0.212 41 K C 2.110 178.614 176.600 -0.159 0.000 1.050 41 K CA 2.218 58.428 56.287 -0.128 0.000 0.929 41 K CB -0.862 31.615 32.500 -0.039 0.000 0.714 41 K HN 0.442 nan 8.250 nan 0.000 0.443 42 I N 0.249 120.766 120.570 -0.088 0.000 2.208 42 I HA -0.290 3.881 4.170 0.003 0.000 0.245 42 I C 2.631 178.766 176.117 0.030 0.000 1.097 42 I CA 1.559 62.837 61.300 -0.038 0.000 1.363 42 I CB -0.458 37.486 38.000 -0.094 0.000 1.051 42 I HN 0.281 nan 8.210 nan 0.000 0.413 43 H N 1.423 120.402 119.070 -0.150 0.000 2.462 43 H HA -0.154 4.403 4.556 0.003 0.000 0.292 43 H C 2.173 177.323 175.328 -0.298 0.000 1.049 43 H CA 1.520 57.477 56.048 -0.152 0.000 1.334 43 H CB 0.111 29.822 29.762 -0.084 0.000 1.404 43 H HN 0.200 nan 8.280 nan 0.000 0.544 44 K N -0.073 120.021 120.400 -0.510 0.000 2.365 44 K HA 0.095 4.417 4.320 0.003 0.000 0.197 44 K C 1.971 178.418 176.600 -0.256 0.000 1.042 44 K CA 0.690 56.709 56.287 -0.447 0.000 0.987 44 K CB -0.016 32.194 32.500 -0.485 0.000 0.779 44 K HN 0.304 nan 8.250 nan 0.000 0.484 45 A N 0.449 123.173 122.820 -0.160 0.000 2.119 45 A HA 0.145 4.466 4.320 0.003 0.000 0.217 45 A C 1.653 179.138 177.584 -0.165 0.000 1.153 45 A CA 1.212 53.206 52.037 -0.071 0.000 0.692 45 A CB -0.499 18.569 19.000 0.113 0.000 0.799 45 A HN 0.613 nan 8.150 nan 0.000 0.458 46 G N -2.886 105.788 108.800 -0.210 0.000 2.278 46 G HA2 -0.214 3.747 3.960 0.003 0.000 0.210 46 G HA3 -0.214 3.747 3.960 0.003 0.000 0.210 46 G C 0.114 174.869 174.900 -0.242 0.000 1.000 46 G CA -0.033 44.897 45.100 -0.282 0.000 0.635 46 G HN 0.398 nan 8.290 nan 0.000 0.495 47 Y N 1.990 122.237 120.300 -0.088 0.000 2.550 47 Y HA 0.461 5.014 4.550 0.005 0.000 0.343 47 Y C 1.318 177.223 175.900 0.008 0.000 1.245 47 Y CA 0.050 58.138 58.100 -0.020 0.000 1.462 47 Y CB 0.512 38.962 38.460 -0.017 0.000 1.340 47 Y HN -0.006 nan 8.280 nan 0.000 0.604 48 K N 1.795 122.315 120.400 0.200 0.000 2.276 48 K HA 0.438 4.760 4.320 0.003 0.000 0.283 48 K C -1.081 175.632 176.600 0.188 0.000 1.044 48 K CA -0.526 55.868 56.287 0.178 0.000 0.944 48 K CB 1.254 33.836 32.500 0.136 0.000 1.012 48 K HN 0.331 nan 8.250 nan 0.000 0.472 49 V N 3.612 123.636 119.914 0.183 0.000 2.459 49 V HA 0.238 4.360 4.120 0.003 0.000 0.295 49 V C -0.398 175.752 176.094 0.093 0.000 1.029 49 V CA -0.876 61.502 62.300 0.131 0.000 0.874 49 V CB 1.886 33.794 31.823 0.141 0.000 0.985 49 V HN 0.441 nan 8.190 nan 0.000 0.438 50 V N 6.615 126.566 119.914 0.062 0.000 2.350 50 V HA 0.456 4.578 4.120 0.003 0.000 0.285 50 V C -0.269 175.835 176.094 0.017 0.000 1.014 50 V CA -0.433 61.893 62.300 0.043 0.000 0.831 50 V CB 1.603 33.455 31.823 0.050 0.000 1.000 50 V HN 0.620 nan 8.190 nan 0.000 0.433 51 L N 5.623 126.855 121.223 0.015 0.000 2.296 51 L HA 0.692 5.034 4.340 0.003 0.000 0.286 51 L C 0.590 177.457 176.870 -0.005 0.000 1.023 51 L CA 0.065 54.905 54.840 0.000 0.000 0.812 51 L CB 2.107 44.169 42.059 0.005 0.000 1.223 51 L HN 0.917 nan 8.230 nan 0.000 0.421 52 T N -0.099 114.446 114.554 -0.016 0.000 2.678 52 T HA 0.888 5.240 4.350 0.003 0.000 0.260 52 T C -0.081 174.606 174.700 -0.022 0.000 0.932 52 T CA 0.018 62.110 62.100 -0.015 0.000 1.043 52 T CB 1.958 70.817 68.868 -0.015 0.000 1.413 52 T HN 0.705 nan 8.240 nan 0.000 0.568 53 S N -1.706 113.981 115.700 -0.021 0.000 2.714 53 S HA 0.597 5.069 4.470 0.003 0.000 0.282 53 S C -0.408 174.183 174.600 -0.015 0.000 1.209 53 S CA -0.638 57.547 58.200 -0.024 0.000 1.165 53 S CB 0.278 63.459 63.200 -0.031 0.000 1.267 53 S HN 1.686 nan 8.310 nan 0.000 0.447 54 G N -0.312 108.481 108.800 -0.012 0.000 2.537 54 G HA2 0.606 4.568 3.960 0.003 0.000 0.308 54 G HA3 0.606 4.568 3.960 0.003 0.000 0.308 54 G C -0.248 174.658 174.900 0.010 0.000 1.237 54 G CA -0.599 44.502 45.100 0.002 0.000 0.968 54 G HN 0.481 nan 8.290 nan 0.000 0.481 55 N N -0.316 118.399 118.700 0.025 0.000 2.513 55 N HA 0.069 4.811 4.740 0.003 0.000 0.196 55 N C 2.469 178.008 175.510 0.048 0.000 1.041 55 N CA 1.207 54.279 53.050 0.038 0.000 0.916 55 N CB -0.521 37.989 38.487 0.040 0.000 1.172 55 N HN 0.680 nan 8.380 nan 0.000 0.444 56 G N 2.543 111.373 108.800 0.051 0.000 3.376 56 G HA2 -0.327 3.634 3.960 0.003 0.000 0.310 56 G HA3 -0.327 3.634 3.960 0.003 0.000 0.310 56 G C -1.017 173.915 174.900 0.054 0.000 1.137 56 G CA 1.944 47.082 45.100 0.065 0.000 1.061 56 G HN 0.339 nan 8.290 nan 0.000 1.152 57 P HA -0.000 nan 4.420 nan 0.000 0.215 57 P C 1.970 179.304 177.300 0.056 0.000 1.157 57 P CA 1.800 64.924 63.100 0.041 0.000 0.859 57 P CB -0.100 31.636 31.700 0.061 0.000 0.786 58 Q N -0.716 119.133 119.800 0.082 0.000 2.016 58 Q HA -0.082 4.259 4.340 0.003 0.000 0.200 58 Q C 2.258 178.328 176.000 0.117 0.000 0.978 58 Q CA 1.147 57.033 55.803 0.138 0.000 0.833 58 Q CB -1.601 27.220 28.738 0.139 0.000 0.895 58 Q HN 0.037 nan 8.270 nan 0.000 0.427 59 V N 0.249 120.212 119.914 0.082 0.000 2.548 59 V HA -0.118 4.004 4.120 0.003 0.000 0.249 59 V C 1.905 178.020 176.094 0.035 0.000 1.055 59 V CA 1.926 64.262 62.300 0.061 0.000 1.065 59 V CB -0.789 31.065 31.823 0.052 0.000 0.681 59 V HN 0.539 nan 8.190 nan 0.000 0.462 60 G N -0.575 108.239 108.800 0.024 0.000 2.440 60 G HA2 -0.242 3.720 3.960 0.003 0.000 0.218 60 G HA3 -0.242 3.720 3.960 0.003 0.000 0.218 60 G C 1.667 176.559 174.900 -0.013 0.000 1.154 60 G CA 1.044 46.141 45.100 -0.004 0.000 0.767 60 G HN 0.669 nan 8.290 nan 0.000 0.552 61 A N 0.165 122.984 122.820 -0.002 0.000 1.975 61 A HA 0.305 4.626 4.320 0.003 0.000 0.215 61 A C 2.340 179.921 177.584 -0.005 0.000 1.170 61 A CA 0.514 52.546 52.037 -0.008 0.000 0.656 61 A CB -0.155 18.849 19.000 0.007 0.000 0.821 61 A HN 0.340 nan 8.150 nan 0.000 0.449 62 I N -0.369 120.209 120.570 0.013 0.000 2.226 62 I HA -0.246 3.926 4.170 0.003 0.000 0.245 62 I C 2.533 178.642 176.117 -0.014 0.000 1.100 62 I CA 1.860 63.158 61.300 -0.003 0.000 1.374 62 I CB -0.171 37.841 38.000 0.020 0.000 1.057 62 I HN 0.264 nan 8.210 nan 0.000 0.413 63 K N 1.593 121.989 120.400 -0.007 0.000 2.097 63 K HA -0.139 4.182 4.320 0.003 0.000 0.206 63 K C 2.024 178.612 176.600 -0.020 0.000 1.049 63 K CA 1.355 57.634 56.287 -0.013 0.000 0.933 63 K CB -0.572 31.925 32.500 -0.005 0.000 0.717 63 K HN 0.237 nan 8.250 nan 0.000 0.442 64 L N 0.669 121.878 121.223 -0.024 0.000 2.012 64 L HA -0.290 4.051 4.340 0.003 0.000 0.210 64 L C 2.239 179.092 176.870 -0.028 0.000 1.073 64 L CA 1.762 56.585 54.840 -0.029 0.000 0.748 64 L CB -0.315 41.722 42.059 -0.037 0.000 0.891 64 L HN 0.400 nan 8.230 nan 0.000 0.431 65 Q N -0.700 119.082 119.800 -0.030 0.000 2.170 65 Q HA -0.229 4.112 4.340 0.003 0.000 0.203 65 Q C 1.662 177.643 176.000 -0.032 0.000 0.976 65 Q CA 1.803 57.586 55.803 -0.034 0.000 0.858 65 Q CB -0.364 28.348 28.738 -0.042 0.000 0.907 65 Q HN 0.517 nan 8.270 nan 0.000 0.433 66 N N 0.509 119.191 118.700 -0.030 0.000 2.453 66 N HA -0.103 4.638 4.740 0.003 0.000 0.183 66 N C 1.390 176.887 175.510 -0.023 0.000 1.041 66 N CA 0.758 53.791 53.050 -0.028 0.000 0.900 66 N CB 0.146 38.615 38.487 -0.030 0.000 0.961 66 N HN 0.311 nan 8.380 nan 0.000 0.443 67 Q N -0.292 119.496 119.800 -0.021 0.000 2.311 67 Q HA 0.157 4.498 4.340 0.003 0.000 0.203 67 Q C 0.548 176.537 176.000 -0.017 0.000 0.954 67 Q CA 0.416 56.209 55.803 -0.017 0.000 0.885 67 Q CB 0.140 28.869 28.738 -0.016 0.000 0.963 67 Q HN 0.279 nan 8.270 nan 0.000 0.471 68 A N 1.684 124.492 122.820 -0.020 0.000 3.029 68 A HA 0.232 4.554 4.320 0.003 0.000 0.256 68 A C 1.100 178.672 177.584 -0.019 0.000 1.913 68 A CA 0.383 52.409 52.037 -0.020 0.000 1.493 68 A CB -0.750 18.237 19.000 -0.022 0.000 0.918 68 A HN 0.307 nan 8.150 nan 0.000 0.616 69 A N -0.250 122.560 122.820 -0.016 0.000 2.426 69 A HA 0.480 4.802 4.320 0.003 0.000 0.247 69 A C 1.356 178.931 177.584 -0.014 0.000 1.389 69 A CA 0.829 52.856 52.037 -0.016 0.000 1.129 69 A CB -0.520 18.473 19.000 -0.013 0.000 0.928 69 A HN 1.480 nan 8.150 nan 0.000 0.557 70 A N -1.655 121.156 122.820 -0.015 0.000 2.377 70 A HA 0.440 4.762 4.320 0.003 0.000 0.174 70 A C 1.512 179.087 177.584 -0.015 0.000 1.663 70 A CA 0.622 52.651 52.037 -0.013 0.000 1.219 70 A CB -0.625 18.368 19.000 -0.011 0.000 1.499 70 A HN 1.036 nan 8.150 nan 0.000 0.481 71 G N 1.688 110.478 108.800 -0.017 0.000 2.641 71 G HA2 0.332 4.294 3.960 0.003 0.000 0.278 71 G HA3 0.332 4.294 3.960 0.003 0.000 0.278 71 G C 0.833 175.722 174.900 -0.018 0.000 0.655 71 G CA 0.592 45.681 45.100 -0.018 0.000 2.105 71 G HN 1.494 nan 8.290 nan 0.000 0.558 72 V N -1.432 118.472 119.914 -0.016 0.000 4.724 72 V HA -0.201 3.921 4.120 0.003 0.000 0.213 72 V C 0.610 176.693 176.094 -0.018 0.000 0.664 72 V CA 1.102 63.393 62.300 -0.015 0.000 0.759 72 V CB -2.361 29.453 31.823 -0.014 0.000 0.671 72 V HN 0.830 nan 8.190 nan 0.000 0.814 73 S N 0.645 116.334 115.700 -0.019 0.000 2.548 73 S HA 0.793 5.265 4.470 0.003 0.000 0.276 73 S C -2.865 171.722 174.600 -0.021 0.000 1.129 73 S CA -1.204 56.983 58.200 -0.022 0.000 0.931 73 S CB 2.523 65.707 63.200 -0.026 0.000 1.068 73 S HN 0.338 nan 8.310 nan 0.000 0.480 74 P HA 0.344 nan 4.420 nan 0.000 0.296 74 P C -0.905 176.381 177.300 -0.023 0.000 1.306 74 P CA -0.497 62.592 63.100 -0.019 0.000 0.818 74 P CB 0.769 32.459 31.700 -0.018 0.000 0.969 75 E N 2.926 123.113 120.200 -0.021 0.000 2.398 75 E HA 0.169 4.520 4.350 0.003 0.000 0.263 75 E C -0.701 175.881 176.600 -0.029 0.000 1.046 75 E CA -0.051 56.335 56.400 -0.024 0.000 0.908 75 E CB 0.402 30.091 29.700 -0.018 0.000 0.963 75 E HN 0.248 nan 8.360 nan 0.000 0.431 76 M N 3.907 123.483 119.600 -0.040 0.000 2.465 76 M HA 0.391 4.873 4.480 0.003 0.000 0.316 76 M C -2.336 173.919 176.300 -0.076 0.000 1.121 76 M CA -2.709 52.553 55.300 -0.063 0.000 0.934 76 M CB 1.151 33.706 32.600 -0.074 0.000 1.692 76 M HN 0.346 nan 8.290 nan 0.000 0.444 77 P HA 0.072 nan 4.420 nan 0.000 0.271 77 P C 0.982 178.217 177.300 -0.109 0.000 1.233 77 P CA -0.505 62.540 63.100 -0.092 0.000 0.789 77 P CB 0.530 32.170 31.700 -0.100 0.000 0.951 78 L N 2.050 123.267 121.223 -0.010 0.000 1.978 78 L HA -0.258 4.084 4.340 0.003 0.000 0.218 78 L C 2.527 179.405 176.870 0.013 0.000 1.075 78 L CA 2.133 56.986 54.840 0.021 0.000 0.767 78 L CB -1.680 40.422 42.059 0.072 0.000 0.890 78 L HN 0.593 nan 8.230 nan 0.000 0.434 79 H N -2.116 116.978 119.070 0.040 0.000 2.426 79 H HA -0.119 4.439 4.556 0.003 0.000 0.298 79 H C 2.093 177.441 175.328 0.034 0.000 1.107 79 H CA 1.892 57.964 56.048 0.041 0.000 1.298 79 H CB -0.984 28.808 29.762 0.051 0.000 1.377 79 H HN 0.338 nan 8.280 nan 0.000 0.519 80 V N 1.541 121.204 119.914 -0.418 0.000 2.379 80 V HA -0.237 3.885 4.120 0.003 0.000 0.245 80 V C 2.958 179.000 176.094 -0.086 0.000 1.044 80 V CA 1.490 63.651 62.300 -0.231 0.000 1.036 80 V CB -0.600 31.052 31.823 -0.284 0.000 0.664 80 V HN 0.647 nan 8.190 nan 0.000 0.453 81 C N 0.778 120.034 119.300 -0.073 0.000 2.401 81 C HA -0.098 4.363 4.460 0.003 0.000 0.286 81 C C 2.707 177.704 174.990 0.013 0.000 1.332 81 C CA 0.527 59.532 59.018 -0.021 0.000 1.795 81 C CB -1.977 25.755 27.740 -0.014 0.000 1.922 81 C HN 0.660 nan 8.230 nan 0.000 0.520 82 G N 0.553 109.363 108.800 0.018 0.000 2.394 82 G HA2 0.116 4.078 3.960 0.003 0.000 0.215 82 G HA3 0.116 4.078 3.960 0.003 0.000 0.215 82 G C 1.870 176.805 174.900 0.058 0.000 1.165 82 G CA 0.852 45.985 45.100 0.054 0.000 0.784 82 G HN 0.600 nan 8.290 nan 0.000 0.535 83 A N 1.038 123.888 122.820 0.049 0.000 1.865 83 A HA -0.047 4.275 4.320 0.003 0.000 0.217 83 A C 2.472 180.089 177.584 0.054 0.000 1.191 83 A CA 1.983 54.050 52.037 0.051 0.000 0.623 83 A CB -0.483 18.541 19.000 0.040 0.000 0.826 83 A HN 0.365 nan 8.150 nan 0.000 0.444 84 M N 0.709 120.334 119.600 0.041 0.000 2.089 84 M HA -0.248 4.234 4.480 0.003 0.000 0.257 84 M C 2.505 178.877 176.300 0.120 0.000 1.071 84 M CA 2.180 57.512 55.300 0.054 0.000 1.096 84 M CB -0.832 31.779 32.600 0.019 0.000 1.330 84 M HN 0.669 nan 8.290 nan 0.000 0.403 85 S N 0.642 116.415 115.700 0.121 0.000 2.369 85 S HA -0.283 4.188 4.470 0.003 0.000 0.225 85 S C 1.772 176.455 174.600 0.139 0.000 1.043 85 S CA 1.799 60.092 58.200 0.155 0.000 1.074 85 S CB -1.040 62.223 63.200 0.104 0.000 0.962 85 S HN 0.574 nan 8.310 nan 0.000 0.433 86 Q N 1.481 121.339 119.800 0.096 0.000 2.030 86 Q HA -0.060 4.282 4.340 0.003 0.000 0.204 86 Q C 2.598 178.662 176.000 0.106 0.000 0.986 86 Q CA 1.349 57.199 55.803 0.079 0.000 0.843 86 Q CB -1.119 27.656 28.738 0.062 0.000 0.904 86 Q HN 0.725 nan 8.270 nan 0.000 0.420 87 G N 1.237 110.106 108.800 0.114 0.000 2.649 87 G HA2 -0.338 3.624 3.960 0.003 0.000 0.220 87 G HA3 -0.338 3.624 3.960 0.003 0.000 0.220 87 G C 1.155 176.207 174.900 0.253 0.000 1.189 87 G CA 1.314 46.496 45.100 0.136 0.000 0.777 87 G HN 0.370 nan 8.290 nan 0.000 0.602 88 F N 1.832 121.841 119.950 0.098 0.000 2.187 88 F HA 0.095 4.624 4.527 0.003 0.000 0.295 88 F C 2.557 178.456 175.800 0.165 0.000 1.091 88 F CA 0.487 58.583 58.000 0.160 0.000 1.308 88 F CB -0.236 38.824 39.000 0.101 0.000 1.030 88 F HN 0.104 nan 8.300 nan 0.000 0.487 89 I N 0.393 120.891 120.570 -0.121 0.000 2.202 89 I HA -0.122 4.050 4.170 0.003 0.000 0.242 89 I C 2.742 178.795 176.117 -0.108 0.000 1.091 89 I CA 1.529 62.682 61.300 -0.245 0.000 1.368 89 I CB -2.361 35.567 38.000 -0.121 0.000 1.058 89 I HN 0.258 nan 8.210 nan 0.000 0.410 90 G N 0.238 109.040 108.800 0.003 0.000 2.432 90 G HA2 -0.326 3.635 3.960 0.003 0.000 0.219 90 G HA3 -0.326 3.635 3.960 0.003 0.000 0.219 90 G C 1.714 176.663 174.900 0.083 0.000 1.135 90 G CA 0.535 45.655 45.100 0.032 0.000 0.767 90 G HN 0.421 nan 8.290 nan 0.000 0.550 91 Y N 0.428 120.732 120.300 0.007 0.000 2.421 91 Y HA 0.153 4.705 4.550 0.002 0.000 0.292 91 Y C 2.487 178.401 175.900 0.023 0.000 1.136 91 Y CA 1.229 59.350 58.100 0.035 0.000 1.255 91 Y CB -0.119 38.400 38.460 0.099 0.000 0.991 91 Y HN 0.209 nan 8.280 nan 0.000 0.552 92 M N -0.843 118.617 119.600 -0.234 0.000 2.115 92 M HA -0.129 4.353 4.480 0.003 0.000 0.261 92 M C 2.105 178.267 176.300 -0.229 0.000 1.079 92 M CA 1.860 56.960 55.300 -0.334 0.000 1.143 92 M CB -0.086 32.312 32.600 -0.338 0.000 1.332 92 M HN 0.257 nan 8.290 nan 0.000 0.421 93 M N -1.160 118.350 119.600 -0.150 0.000 2.117 93 M HA -0.208 4.274 4.480 0.003 0.000 0.262 93 M C 2.263 178.516 176.300 -0.080 0.000 1.065 93 M CA 1.474 56.716 55.300 -0.097 0.000 1.114 93 M CB -0.678 31.882 32.600 -0.067 0.000 1.361 93 M HN 0.210 nan 8.290 nan 0.000 0.408 94 S N 0.044 115.705 115.700 -0.066 0.000 2.368 94 S HA -0.282 4.190 4.470 0.003 0.000 0.226 94 S C 1.968 176.529 174.600 -0.065 0.000 1.044 94 S CA 1.915 60.089 58.200 -0.044 0.000 1.062 94 S CB -0.345 62.871 63.200 0.027 0.000 0.931 94 S HN 0.549 nan 8.310 nan 0.000 0.440 95 Q N 0.068 119.803 119.800 -0.108 0.000 2.167 95 Q HA -0.052 4.290 4.340 0.003 0.000 0.202 95 Q C 2.147 178.096 176.000 -0.084 0.000 0.970 95 Q CA 1.179 56.922 55.803 -0.101 0.000 0.855 95 Q CB -0.310 28.302 28.738 -0.210 0.000 0.911 95 Q HN 0.570 nan 8.270 nan 0.000 0.438 96 A N 0.641 123.402 122.820 -0.098 0.000 1.851 96 A HA -0.248 4.073 4.320 0.003 0.000 0.216 96 A C 2.011 179.580 177.584 -0.024 0.000 1.195 96 A CA 1.761 53.757 52.037 -0.067 0.000 0.622 96 A CB -0.688 18.270 19.000 -0.071 0.000 0.831 96 A HN 0.480 nan 8.150 nan 0.000 0.444 97 M N -0.104 119.495 119.600 -0.003 0.000 2.065 97 M HA -0.162 4.319 4.480 0.003 0.000 0.259 97 M C 1.553 177.903 176.300 0.084 0.000 1.071 97 M CA 2.118 57.469 55.300 0.085 0.000 1.109 97 M CB -0.633 32.011 32.600 0.073 0.000 1.313 97 M HN 0.445 nan 8.290 nan 0.000 0.408 98 D N 0.033 120.396 120.400 -0.063 0.000 2.192 98 D HA -0.230 4.412 4.640 0.003 0.000 0.189 98 D C 1.659 177.970 176.300 0.017 0.000 1.007 98 D CA 1.638 55.596 54.000 -0.069 0.000 0.859 98 D CB -0.773 39.981 40.800 -0.076 0.000 0.936 98 D HN 0.405 nan 8.370 nan 0.000 0.447 99 N N 0.192 118.889 118.700 -0.005 0.000 2.084 99 N HA -0.123 4.618 4.740 0.003 0.000 0.190 99 N C 1.978 177.462 175.510 -0.044 0.000 1.030 99 N CA 0.545 53.585 53.050 -0.017 0.000 0.849 99 N CB -0.717 37.753 38.487 -0.028 0.000 1.012 99 N HN 0.133 nan 8.380 nan 0.000 0.423 100 V N 0.217 120.089 119.914 -0.069 0.000 2.407 100 V HA -0.169 3.953 4.120 0.003 0.000 0.248 100 V C 1.770 177.596 176.094 -0.446 0.000 1.055 100 V CA 1.344 63.505 62.300 -0.230 0.000 1.049 100 V CB -0.539 31.152 31.823 -0.220 0.000 0.662 100 V HN 0.044 nan 8.190 nan 0.000 0.455 101 F N -0.181 119.508 119.950 -0.434 0.000 2.102 101 F HA -0.189 4.338 4.527 0.001 0.000 0.298 101 F C 2.746 178.422 175.800 -0.207 0.000 1.105 101 F CA 2.324 60.113 58.000 -0.352 0.000 1.239 101 F CB -1.150 37.754 39.000 -0.160 0.000 0.991 101 F HN 0.317 nan 8.300 nan 0.000 0.474 102 C N -0.072 119.255 119.300 0.045 0.000 2.436 102 C HA -0.143 4.319 4.460 0.003 0.000 0.277 102 C C 3.123 178.088 174.990 -0.041 0.000 1.241 102 C CA 1.290 60.316 59.018 0.013 0.000 1.721 102 C CB -1.510 26.236 27.740 0.011 0.000 2.043 102 C HN 0.511 nan 8.230 nan 0.000 0.472 103 A N 0.554 123.323 122.820 -0.084 0.000 1.927 103 A HA -0.216 4.106 4.320 0.003 0.000 0.220 103 A C 1.756 179.282 177.584 -0.097 0.000 1.185 103 A CA 2.099 54.083 52.037 -0.090 0.000 0.639 103 A CB -0.801 18.134 19.000 -0.108 0.000 0.820 103 A HN 0.845 nan 8.150 nan 0.000 0.451 104 N N 0.303 118.902 118.700 -0.169 0.000 2.375 104 N HA -0.032 4.710 4.740 0.003 0.000 0.220 104 N C -0.073 175.422 175.510 -0.026 0.000 1.170 104 N CA 0.106 53.098 53.050 -0.097 0.000 0.833 104 N CB -0.102 38.317 38.487 -0.112 0.000 1.069 104 N HN 0.396 nan 8.380 nan 0.000 0.479 105 N N 1.721 120.409 118.700 -0.020 0.000 2.666 105 N HA -0.218 4.523 4.740 0.003 0.000 0.248 105 N C -0.241 175.299 175.510 0.049 0.000 1.118 105 N CA 0.798 53.857 53.050 0.016 0.000 0.722 105 N CB -0.730 37.768 38.487 0.018 0.000 1.050 105 N HN 0.514 nan 8.380 nan 0.000 0.550 106 E N 0.564 120.800 120.200 0.061 0.000 2.280 106 E HA 0.167 4.518 4.350 0.003 0.000 0.279 106 E C -2.429 174.320 176.600 0.249 0.000 1.325 106 E CA -1.712 54.775 56.400 0.145 0.000 1.486 106 E CB 0.345 30.133 29.700 0.147 0.000 1.466 106 E HN 0.202 nan 8.360 nan 0.000 0.473 107 P HA 0.017 nan 4.420 nan 0.000 0.261 107 P C -0.603 176.794 177.300 0.162 0.000 1.203 107 P CA 0.312 63.500 63.100 0.147 0.000 0.767 107 P CB 1.390 33.138 31.700 0.080 0.000 0.785 108 A N 3.838 126.738 122.820 0.134 0.000 5.139 108 A HA 0.661 4.983 4.320 0.003 0.000 0.164 108 A C -1.351 176.158 177.584 -0.124 0.000 0.803 108 A CA -0.353 51.726 52.037 0.069 0.000 1.038 108 A CB 0.517 19.677 19.000 0.268 0.000 2.123 108 A HN 0.525 nan 8.150 nan 0.000 0.998 109 N N -0.436 118.137 118.700 -0.211 0.000 2.352 109 N HA 0.585 5.326 4.740 0.003 0.000 0.291 109 N C -1.124 174.206 175.510 -0.299 0.000 1.040 109 N CA -0.250 52.681 53.050 -0.199 0.000 0.864 109 N CB 1.255 39.701 38.487 -0.068 0.000 1.440 109 N HN 1.257 nan 8.380 nan 0.000 0.483 110 C N 2.087 121.230 119.300 -0.260 0.000 2.931 110 C HA 0.842 5.303 4.460 0.003 0.000 0.370 110 C C -1.180 173.734 174.990 -0.126 0.000 1.071 110 C CA -0.299 58.579 59.018 -0.233 0.000 1.266 110 C CB 0.181 27.703 27.740 -0.364 0.000 1.691 110 C HN 0.793 nan 8.230 nan 0.000 0.511 111 V N 2.799 122.669 119.914 -0.074 0.000 3.130 111 V HA 0.832 4.954 4.120 0.003 0.000 0.310 111 V C -0.275 175.809 176.094 -0.017 0.000 1.158 111 V CA -0.385 61.893 62.300 -0.037 0.000 1.029 111 V CB 1.682 33.492 31.823 -0.022 0.000 1.057 111 V HN 0.815 nan 8.190 nan 0.000 0.436 112 T N 1.231 115.786 114.554 0.002 0.000 2.779 112 T HA 0.520 4.872 4.350 0.003 0.000 0.280 112 T C -0.466 174.244 174.700 0.018 0.000 0.987 112 T CA -0.135 61.974 62.100 0.015 0.000 0.966 112 T CB 0.815 69.702 68.868 0.032 0.000 0.933 112 T HN 0.960 nan 8.240 nan 0.000 0.442 113 C N 3.641 122.952 119.300 0.018 0.000 2.303 113 C HA 0.610 5.071 4.460 0.003 0.000 0.326 113 C C 0.932 175.939 174.990 0.028 0.000 1.285 113 C CA -1.299 57.730 59.018 0.020 0.000 1.675 113 C CB -0.077 27.674 27.740 0.017 0.000 2.289 113 C HN 0.840 nan 8.230 nan 0.000 0.512 114 V N 3.695 123.627 119.914 0.030 0.000 2.655 114 V HA 0.523 4.645 4.120 0.003 0.000 0.300 114 V C 0.012 176.128 176.094 0.038 0.000 1.044 114 V CA 0.869 63.191 62.300 0.037 0.000 1.095 114 V CB 0.829 32.675 31.823 0.039 0.000 0.952 114 V HN 0.928 nan 8.190 nan 0.000 0.485 115 T N 6.419 120.999 114.554 0.043 0.000 2.841 115 T HA 0.495 4.847 4.350 0.003 0.000 0.285 115 T C -0.606 174.124 174.700 0.050 0.000 0.991 115 T CA -0.397 61.730 62.100 0.045 0.000 0.966 115 T CB 1.423 70.317 68.868 0.044 0.000 0.962 115 T HN 0.894 nan 8.240 nan 0.000 0.438 116 Q N 1.366 121.196 119.800 0.050 0.000 2.274 116 Q HA 0.617 4.958 4.340 0.003 0.000 0.260 116 Q C -0.641 175.387 176.000 0.047 0.000 0.974 116 Q CA -0.806 55.027 55.803 0.050 0.000 0.876 116 Q CB 1.743 30.508 28.738 0.045 0.000 1.297 116 Q HN 0.493 nan 8.270 nan 0.000 0.446 117 T N 2.419 116.999 114.554 0.043 0.000 2.809 117 T HA 0.380 4.732 4.350 0.003 0.000 0.284 117 T C -0.130 174.593 174.700 0.037 0.000 0.992 117 T CA -0.690 61.433 62.100 0.039 0.000 0.957 117 T CB 0.480 69.369 68.868 0.034 0.000 0.942 117 T HN 0.352 nan 8.240 nan 0.000 0.439 118 L N 4.078 125.323 121.223 0.036 0.000 2.499 118 L HA 0.406 4.747 4.340 0.003 0.000 0.273 118 L C 0.519 177.417 176.870 0.047 0.000 1.195 118 L CA -0.227 54.635 54.840 0.037 0.000 0.882 118 L CB -0.021 42.056 42.059 0.030 0.000 1.133 118 L HN 0.437 nan 8.230 nan 0.000 0.483 119 V N -0.812 119.143 119.914 0.070 0.000 3.102 119 V HA 0.485 4.606 4.120 0.003 0.000 0.312 119 V C -0.617 175.553 176.094 0.128 0.000 1.135 119 V CA -1.063 61.298 62.300 0.102 0.000 1.022 119 V CB 2.233 34.136 31.823 0.134 0.000 1.056 119 V HN 0.584 nan 8.190 nan 0.000 0.436 120 D N 2.596 123.081 120.400 0.142 0.000 2.325 120 D HA 0.405 5.047 4.640 0.003 0.000 0.251 120 D C -1.783 174.605 176.300 0.148 0.000 1.196 120 D CA -1.876 52.192 54.000 0.114 0.000 0.866 120 D CB 2.047 42.898 40.800 0.084 0.000 1.101 120 D HN 0.396 nan 8.370 nan 0.000 0.476 121 P HA -0.109 nan 4.420 nan 0.000 0.223 121 P C 0.897 178.060 177.300 -0.228 0.000 1.144 121 P CA 0.791 63.760 63.100 -0.218 0.000 0.783 121 P CB 0.287 31.864 31.700 -0.205 0.000 0.771 122 K N 0.010 120.397 120.400 -0.021 0.000 2.374 122 K HA -0.004 4.318 4.320 0.003 0.000 0.196 122 K C 0.048 176.725 176.600 0.128 0.000 1.023 122 K CA -0.048 56.252 56.287 0.021 0.000 1.103 122 K CB -0.289 32.214 32.500 0.005 0.000 0.848 122 K HN 0.084 nan 8.250 nan 0.000 0.528 123 D N 2.283 122.829 120.400 0.243 0.000 2.531 123 D HA -0.100 4.542 4.640 0.003 0.000 0.239 123 D C 0.993 177.423 176.300 0.216 0.000 1.144 123 D CA 0.344 54.478 54.000 0.224 0.000 0.869 123 D CB 1.141 42.068 40.800 0.211 0.000 1.160 123 D HN 0.270 nan 8.370 nan 0.000 0.484 124 Q N 3.424 123.292 119.800 0.113 0.000 2.344 124 Q HA -0.217 4.125 4.340 0.003 0.000 0.212 124 Q C 1.523 177.568 176.000 0.075 0.000 0.991 124 Q CA 2.010 57.865 55.803 0.087 0.000 0.897 124 Q CB -0.278 28.491 28.738 0.051 0.000 0.915 124 Q HN 0.419 nan 8.270 nan 0.000 0.438 125 A N -0.654 122.186 122.820 0.033 0.000 2.167 125 A HA 0.115 4.437 4.320 0.003 0.000 0.214 125 A C 1.290 178.819 177.584 -0.091 0.000 1.151 125 A CA 0.306 52.310 52.037 -0.056 0.000 0.735 125 A CB -0.482 18.436 19.000 -0.136 0.000 0.802 125 A HN 0.398 nan 8.150 nan 0.000 0.467 126 F N 0.550 120.509 119.950 0.015 0.000 2.558 126 F HA -0.037 4.491 4.527 0.003 0.000 0.298 126 F C 2.494 178.304 175.800 0.015 0.000 1.119 126 F CA 1.703 59.712 58.000 0.015 0.000 1.451 126 F CB 0.044 39.051 39.000 0.012 0.000 1.091 126 F HN 0.345 nan 8.300 nan 0.000 0.563 127 T N -4.387 110.278 114.554 0.184 0.000 2.990 127 T HA 0.049 4.401 4.350 0.003 0.000 0.249 127 T C 0.844 175.584 174.700 0.066 0.000 1.039 127 T CA -0.131 62.034 62.100 0.108 0.000 1.036 127 T CB -0.210 68.710 68.868 0.086 0.000 0.994 127 T HN 0.131 nan 8.240 nan 0.000 0.489 128 N N 2.609 121.338 118.700 0.049 0.000 2.816 128 N HA 0.267 5.009 4.740 0.003 0.000 0.236 128 N C -3.086 172.429 175.510 0.007 0.000 1.076 128 N CA -1.694 51.372 53.050 0.027 0.000 0.902 128 N CB 1.449 39.950 38.487 0.024 0.000 1.149 128 N HN 0.044 nan 8.380 nan 0.000 0.506 129 P HA 0.137 nan 4.420 nan 0.000 0.249 129 P C -0.225 177.077 177.300 0.004 0.000 1.737 129 P CA 0.063 63.162 63.100 -0.001 0.000 1.128 129 P CB -0.102 31.608 31.700 0.017 0.000 1.942 130 T N -0.801 113.750 114.554 -0.005 0.000 3.134 130 T HA 0.115 4.466 4.350 0.003 0.000 0.260 130 T C 0.447 175.154 174.700 0.012 0.000 1.027 130 T CA -0.281 61.823 62.100 0.007 0.000 0.913 130 T CB -0.007 68.864 68.868 0.005 0.000 1.046 130 T HN 0.158 nan 8.240 nan 0.000 0.553 131 K N 3.059 123.466 120.400 0.011 0.000 2.449 131 K HA 0.361 4.683 4.320 0.003 0.000 0.257 131 K C -2.980 173.654 176.600 0.056 0.000 0.989 131 K CA -2.282 54.020 56.287 0.026 0.000 0.916 131 K CB 1.393 33.898 32.500 0.007 0.000 1.136 131 K HN -0.092 nan 8.250 nan 0.000 0.439 132 P HA -0.054 nan 4.420 nan 0.000 0.271 132 P C -0.323 177.079 177.300 0.171 0.000 1.226 132 P CA -0.284 62.921 63.100 0.175 0.000 0.765 132 P CB 1.759 33.632 31.700 0.289 0.000 0.835 133 V N 3.520 123.499 119.914 0.107 0.000 3.945 133 V HA 0.531 4.653 4.120 0.003 0.000 0.196 133 V C 0.963 177.053 176.094 -0.008 0.000 1.110 133 V CA 1.171 63.509 62.300 0.063 0.000 1.411 133 V CB 0.446 32.290 31.823 0.035 0.000 1.707 133 V HN 0.741 nan 8.190 nan 0.000 0.477 162 W N 0.521 121.826 121.300 0.009 0.000 3.606 162 W HA 0.122 4.784 4.660 0.002 0.000 0.325 162 W C -0.841 175.683 176.519 0.009 0.000 0.273 162 W CA 0.585 57.936 57.345 0.009 0.000 0.513 162 W CB -0.665 28.800 29.460 0.009 0.000 1.030 162 W HN 0.940 nan 8.180 nan 0.000 0.452 163 R N 1.242 121.808 120.500 0.110 0.000 2.506 163 R HA -0.068 4.274 4.340 0.003 0.000 0.325 163 R C -2.194 174.147 176.300 0.070 0.000 1.002 163 R CA 0.463 56.691 56.100 0.212 0.000 0.620 163 R CB -2.035 28.449 30.300 0.307 0.000 1.773 163 R HN 0.443 nan 8.270 nan 0.000 0.429 164 V N 3.770 123.683 119.914 -0.001 0.000 2.455 164 V HA 0.380 4.501 4.120 0.003 0.000 0.273 164 V C 0.879 176.996 176.094 0.037 0.000 1.045 164 V CA 0.319 62.622 62.300 0.006 0.000 0.976 164 V CB 1.382 33.191 31.823 -0.024 0.000 0.993 164 V HN 0.472 nan 8.190 nan 0.000 0.475 165 V N 5.225 125.165 119.914 0.044 0.000 2.483 165 V HA 0.850 4.972 4.120 0.003 0.000 0.297 165 V C -0.369 175.744 176.094 0.031 0.000 1.027 165 V CA -0.656 61.675 62.300 0.052 0.000 0.855 165 V CB 1.531 33.393 31.823 0.066 0.000 0.995 165 V HN 0.714 nan 8.190 nan 0.000 0.424 166 V N 2.554 122.481 119.914 0.022 0.000 3.193 166 V HA 0.837 4.959 4.120 0.003 0.000 0.320 166 V C -2.442 173.637 176.094 -0.024 0.000 1.112 166 V CA -2.527 59.777 62.300 0.007 0.000 1.026 166 V CB 1.683 33.512 31.823 0.010 0.000 1.128 166 V HN 0.796 nan 8.190 nan 0.000 0.452 167 P HA 0.141 nan 4.420 nan 0.000 0.267 167 P C -0.398 176.782 177.300 -0.199 0.000 1.200 167 P CA 0.329 63.335 63.100 -0.156 0.000 0.772 167 P CB 1.069 32.612 31.700 -0.262 0.000 0.855 168 S N 2.726 118.299 115.700 -0.211 0.000 2.293 168 S HA 0.447 4.919 4.470 0.003 0.000 0.154 168 S C -2.547 171.946 174.600 -0.179 0.000 1.602 168 S CA -1.339 56.764 58.200 -0.161 0.000 1.260 168 S CB -0.144 63.008 63.200 -0.080 0.000 1.270 168 S HN 0.229 nan 8.310 nan 0.000 0.416 169 P HA 0.394 nan 4.420 nan 0.000 0.282 169 P C -0.735 176.518 177.300 -0.078 0.000 1.287 169 P CA -0.752 62.236 63.100 -0.187 0.000 0.792 169 P CB 0.541 32.069 31.700 -0.285 0.000 1.163 170 R N 1.373 121.857 120.500 -0.027 0.000 2.254 170 R HA 0.338 4.680 4.340 0.003 0.000 0.318 170 R C -2.196 174.109 176.300 0.009 0.000 1.031 170 R CA -1.972 54.125 56.100 -0.005 0.000 0.905 170 R CB 0.279 30.583 30.300 0.006 0.000 1.050 170 R HN 0.355 nan 8.270 nan 0.000 0.456 171 P HA 0.044 nan 4.420 nan 0.000 0.276 171 P C -0.217 177.093 177.300 0.016 0.000 1.253 171 P CA 0.069 63.177 63.100 0.014 0.000 0.766 171 P CB 1.036 32.742 31.700 0.009 0.000 0.845 172 L N 2.068 123.304 121.223 0.021 0.000 2.187 172 L HA 0.237 4.579 4.340 0.003 0.000 0.197 172 L C 1.416 178.289 176.870 0.005 0.000 1.090 172 L CA 0.877 55.725 54.840 0.015 0.000 0.781 172 L CB -0.265 41.807 42.059 0.020 0.000 0.956 172 L HN 0.394 nan 8.230 nan 0.000 0.463 173 E N 0.227 120.434 120.200 0.011 0.000 2.277 173 E HA 0.349 4.701 4.350 0.003 0.000 0.266 173 E C -1.134 175.480 176.600 0.025 0.000 0.901 173 E CA -0.698 55.705 56.400 0.005 0.000 0.782 173 E CB 2.099 31.803 29.700 0.008 0.000 1.228 173 E HN -0.063 nan 8.360 nan 0.000 0.424 174 I N 4.724 125.315 120.570 0.034 0.000 2.315 174 I HA 0.065 4.236 4.170 0.003 0.000 0.291 174 I C 1.207 177.389 176.117 0.108 0.000 1.006 174 I CA -0.212 61.131 61.300 0.072 0.000 1.265 174 I CB 1.514 39.572 38.000 0.096 0.000 1.387 174 I HN 0.578 nan 8.210 nan 0.000 0.475 175 V N 5.726 125.692 119.914 0.086 0.000 2.453 175 V HA -0.140 3.982 4.120 0.003 0.000 0.247 175 V C 1.457 177.607 176.094 0.094 0.000 1.048 175 V CA 1.435 63.785 62.300 0.083 0.000 1.049 175 V CB -0.558 31.299 31.823 0.056 0.000 0.672 175 V HN 0.674 nan 8.190 nan 0.000 0.457 176 E N -0.741 119.512 120.200 0.088 0.000 2.403 176 E HA 0.044 4.396 4.350 0.003 0.000 0.188 176 E C 1.346 177.986 176.600 0.067 0.000 1.056 176 E CA -0.194 56.242 56.400 0.061 0.000 0.892 176 E CB -0.404 29.322 29.700 0.042 0.000 1.049 176 E HN 0.706 nan 8.360 nan 0.000 0.465 177 Y N 0.575 120.888 120.300 0.022 0.000 2.069 177 Y HA -0.261 4.291 4.550 0.003 0.000 0.278 177 Y C 2.166 178.080 175.900 0.024 0.000 1.175 177 Y CA 2.273 60.387 58.100 0.024 0.000 1.134 177 Y CB -0.769 37.707 38.460 0.026 0.000 0.965 177 Y HN 0.108 nan 8.280 nan 0.000 0.498 178 G N -0.370 108.054 108.800 -0.626 0.000 2.432 178 G HA2 -0.184 3.778 3.960 0.003 0.000 0.219 178 G HA3 -0.184 3.778 3.960 0.003 0.000 0.219 178 G C 1.645 176.330 174.900 -0.357 0.000 1.135 178 G CA 1.246 45.931 45.100 -0.692 0.000 0.767 178 G HN 0.430 nan 8.290 nan 0.000 0.550 179 V N 0.955 120.751 119.914 -0.198 0.000 2.379 179 V HA -0.065 4.057 4.120 0.003 0.000 0.245 179 V C 2.748 178.781 176.094 -0.102 0.000 1.044 179 V CA 1.193 63.425 62.300 -0.113 0.000 1.036 179 V CB -0.282 31.508 31.823 -0.054 0.000 0.664 179 V HN 0.380 nan 8.190 nan 0.000 0.453 180 I N 0.329 120.844 120.570 -0.092 0.000 2.142 180 I HA -0.262 3.910 4.170 0.003 0.000 0.240 180 I C 2.591 178.678 176.117 -0.050 0.000 1.078 180 I CA 1.830 63.109 61.300 -0.035 0.000 1.343 180 I CB -0.469 37.547 38.000 0.026 0.000 1.046 180 I HN 0.274 nan 8.210 nan 0.000 0.405 181 K N 1.064 121.385 120.400 -0.131 0.000 2.173 181 K HA -0.199 4.122 4.320 0.003 0.000 0.207 181 K C 1.885 178.439 176.600 -0.076 0.000 1.046 181 K CA 2.138 58.363 56.287 -0.103 0.000 0.929 181 K CB -0.543 31.789 32.500 -0.281 0.000 0.720 181 K HN 0.204 nan 8.250 nan 0.000 0.453 182 T N 0.835 115.326 114.554 -0.105 0.000 2.698 182 T HA -0.011 4.340 4.350 0.003 0.000 0.260 182 T C 1.630 176.314 174.700 -0.026 0.000 1.044 182 T CA 1.481 63.544 62.100 -0.062 0.000 1.149 182 T CB -0.223 68.605 68.868 -0.068 0.000 0.864 182 T HN 0.155 nan 8.240 nan 0.000 0.419 183 L N 1.318 122.527 121.223 -0.024 0.000 2.263 183 L HA -0.084 4.257 4.340 0.003 0.000 0.216 183 L C 2.274 179.154 176.870 0.017 0.000 1.111 183 L CA 1.087 55.924 54.840 -0.004 0.000 0.773 183 L CB -0.711 41.345 42.059 -0.005 0.000 0.906 183 L HN 0.437 nan 8.230 nan 0.000 0.439 184 I N -4.273 116.311 120.570 0.023 0.000 3.030 184 I HA -0.035 4.136 4.170 0.003 0.000 0.270 184 I C 1.352 177.496 176.117 0.044 0.000 1.211 184 I CA 0.564 61.892 61.300 0.047 0.000 1.479 184 I CB -0.434 37.604 38.000 0.064 0.000 1.105 184 I HN 0.018 nan 8.210 nan 0.000 0.447 185 D N 1.764 122.179 120.400 0.026 0.000 2.312 185 D HA -0.061 4.580 4.640 0.003 0.000 0.211 185 D C 1.253 177.568 176.300 0.025 0.000 0.964 185 D CA 0.836 54.851 54.000 0.024 0.000 0.877 185 D CB -0.207 40.600 40.800 0.011 0.000 0.924 185 D HN 0.522 nan 8.370 nan 0.000 0.515 186 N N 0.853 119.569 118.700 0.026 0.000 2.214 186 N HA -0.041 4.701 4.740 0.003 0.000 0.214 186 N C -0.305 175.232 175.510 0.045 0.000 1.132 186 N CA -0.135 52.932 53.050 0.028 0.000 0.856 186 N CB 0.340 38.838 38.487 0.019 0.000 1.020 186 N HN -0.048 nan 8.380 nan 0.000 0.509 187 N N 1.294 120.029 118.700 0.058 0.000 2.650 187 N HA -0.181 4.561 4.740 0.003 0.000 0.272 187 N C -1.415 174.154 175.510 0.099 0.000 1.058 187 N CA 0.256 53.360 53.050 0.090 0.000 0.765 187 N CB -1.129 37.416 38.487 0.096 0.000 0.902 187 N HN -0.059 nan 8.380 nan 0.000 0.551 188 V N 2.392 122.348 119.914 0.070 0.000 2.547 188 V HA 0.439 4.561 4.120 0.003 0.000 0.299 188 V C 0.464 176.589 176.094 0.051 0.000 1.040 188 V CA -1.127 61.199 62.300 0.043 0.000 0.913 188 V CB 1.666 33.495 31.823 0.010 0.000 0.992 188 V HN 0.419 nan 8.190 nan 0.000 0.449 189 L N 5.580 126.811 121.223 0.014 0.000 2.360 189 L HA 0.461 4.803 4.340 0.003 0.000 0.276 189 L C -0.286 176.582 176.870 -0.003 0.000 1.121 189 L CA 0.536 55.391 54.840 0.024 0.000 0.845 189 L CB 1.142 43.177 42.059 -0.039 0.000 1.143 189 L HN 0.498 nan 8.230 nan 0.000 0.452 190 V N 7.581 127.510 119.914 0.024 0.000 2.540 190 V HA 0.539 4.661 4.120 0.003 0.000 0.302 190 V C -0.300 175.803 176.094 0.015 0.000 1.035 190 V CA -0.577 61.732 62.300 0.014 0.000 0.873 190 V CB 2.048 33.885 31.823 0.023 0.000 0.992 190 V HN 0.680 nan 8.190 nan 0.000 0.428 191 I N 7.749 128.323 120.570 0.006 0.000 2.411 191 I HA 0.647 4.819 4.170 0.003 0.000 0.284 191 I C -0.246 175.879 176.117 0.013 0.000 1.012 191 I CA -0.317 60.986 61.300 0.006 0.000 1.119 191 I CB 1.255 39.254 38.000 -0.003 0.000 1.261 191 I HN 0.901 nan 8.210 nan 0.000 0.448 192 C N 1.013 120.322 119.300 0.016 0.000 3.320 192 C HA 0.594 5.056 4.460 0.003 0.000 0.335 192 C C 0.711 175.714 174.990 0.022 0.000 1.430 192 C CA -0.449 58.583 59.018 0.023 0.000 1.271 192 C CB 1.296 29.055 27.740 0.031 0.000 1.609 192 C HN 0.892 nan 8.230 nan 0.000 0.457 193 T N 0.685 115.256 114.554 0.028 0.000 4.040 193 T HA -0.191 4.161 4.350 0.003 0.000 0.341 193 T C -0.105 174.605 174.700 0.016 0.000 0.758 193 T CA 1.188 63.303 62.100 0.025 0.000 1.893 193 T CB -2.350 66.532 68.868 0.023 0.000 1.886 193 T HN 0.927 nan 8.240 nan 0.000 0.833 194 N N 1.403 120.113 118.700 0.017 0.000 2.412 194 N HA 0.341 5.083 4.740 0.003 0.000 0.258 194 N C 1.415 176.937 175.510 0.020 0.000 1.236 194 N CA 1.579 54.636 53.050 0.012 0.000 0.882 194 N CB 0.641 39.136 38.487 0.013 0.000 1.066 194 N HN 0.765 nan 8.380 nan 0.000 0.465 195 G N 1.661 110.470 108.800 0.015 0.000 2.180 195 G HA2 -0.291 3.671 3.960 0.003 0.000 0.263 195 G HA3 -0.291 3.671 3.960 0.003 0.000 0.263 195 G C 0.898 175.810 174.900 0.020 0.000 0.989 195 G CA 0.904 46.017 45.100 0.021 0.000 0.692 195 G HN 1.295 nan 8.290 nan 0.000 0.526 196 G N -1.496 107.313 108.800 0.015 0.000 2.155 196 G HA2 0.389 4.351 3.960 0.003 0.000 0.257 196 G HA3 0.389 4.351 3.960 0.003 0.000 0.257 196 G C 1.741 176.655 174.900 0.024 0.000 0.983 196 G CA 0.778 45.886 45.100 0.014 0.000 0.676 196 G HN 2.913 nan 8.290 nan 0.000 0.528 197 G N -0.667 108.153 108.800 0.032 0.000 2.981 197 G HA2 0.162 4.123 3.960 0.003 0.000 0.686 197 G HA3 0.162 4.123 3.960 0.003 0.000 0.686 197 G C 0.048 174.980 174.900 0.052 0.000 1.068 197 G CA -0.387 44.739 45.100 0.042 0.000 0.806 197 G HN 1.402 nan 8.290 nan 0.000 0.568 198 I N 3.069 123.679 120.570 0.068 0.000 3.450 198 I HA -0.067 4.104 4.170 0.003 0.000 0.336 198 I C -1.391 174.768 176.117 0.071 0.000 1.252 198 I CA -0.704 60.652 61.300 0.092 0.000 1.427 198 I CB -1.055 37.011 38.000 0.110 0.000 1.367 198 I HN 0.229 nan 8.210 nan 0.000 0.485 199 P HA 0.139 nan 4.420 nan 0.000 0.264 199 P C -0.332 176.985 177.300 0.028 0.000 1.193 199 P CA 0.090 63.224 63.100 0.055 0.000 0.763 199 P CB 0.651 32.387 31.700 0.061 0.000 0.810 200 C N 3.177 122.493 119.300 0.028 0.000 3.236 200 C HA 0.684 5.145 4.460 0.003 0.000 0.312 200 C C -0.344 174.657 174.990 0.018 0.000 1.374 200 C CA -0.468 58.543 59.018 -0.012 0.000 1.455 200 C CB 2.376 30.109 27.740 -0.012 0.000 1.834 200 C HN 0.618 nan 8.230 nan 0.000 0.460 201 K N 1.151 121.544 120.400 -0.011 0.000 2.443 201 K HA 0.774 5.096 4.320 0.003 0.000 0.251 201 K C -1.302 175.290 176.600 -0.013 0.000 0.972 201 K CA -0.724 55.561 56.287 -0.003 0.000 0.833 201 K CB 2.109 34.591 32.500 -0.031 0.000 1.317 201 K HN 0.719 nan 8.250 nan 0.000 0.441 202 R N 1.317 121.813 120.500 -0.006 0.000 2.599 202 R HA 0.211 4.552 4.340 0.003 0.000 0.295 202 R C -1.543 174.751 176.300 -0.010 0.000 0.963 202 R CA -0.424 55.673 56.100 -0.006 0.000 0.883 202 R CB 1.658 31.960 30.300 0.004 0.000 1.171 202 R HN 0.998 nan 8.270 nan 0.000 0.450 203 E N 3.561 123.754 120.200 -0.012 0.000 2.522 203 E HA 0.066 4.418 4.350 0.003 0.000 0.315 203 E C -1.309 175.284 176.600 -0.011 0.000 0.917 203 E CA -0.642 55.749 56.400 -0.013 0.000 0.796 203 E CB 0.788 30.475 29.700 -0.023 0.000 1.323 203 E HN 0.674 nan 8.360 nan 0.000 0.397 204 N N 2.977 121.673 118.700 -0.007 0.000 2.806 204 N HA -0.161 4.581 4.740 0.003 0.000 0.248 204 N C -0.840 174.668 175.510 -0.003 0.000 1.081 204 N CA 1.231 54.278 53.050 -0.005 0.000 0.680 204 N CB -1.052 37.430 38.487 -0.007 0.000 0.941 204 N HN 0.817 nan 8.380 nan 0.000 0.554 205 K N -2.582 117.817 120.400 -0.000 0.000 2.852 205 K HA -0.247 4.075 4.320 0.003 0.000 0.248 205 K C -0.159 176.442 176.600 0.002 0.000 0.967 205 K CA 1.297 57.586 56.287 0.003 0.000 0.724 205 K CB -0.985 31.518 32.500 0.004 0.000 1.223 205 K HN 0.320 nan 8.250 nan 0.000 0.480 206 V N 1.158 121.071 119.914 -0.001 0.000 2.384 206 V HA 0.444 4.566 4.120 0.003 0.000 0.287 206 V C 0.037 176.128 176.094 -0.005 0.000 1.020 206 V CA -0.944 61.355 62.300 -0.002 0.000 0.850 206 V CB 0.965 32.786 31.823 -0.004 0.000 0.987 206 V HN 0.199 nan 8.190 nan 0.000 0.436 207 I N 6.396 126.965 120.570 -0.001 0.000 2.764 207 I HA 0.619 4.791 4.170 0.003 0.000 0.294 207 I C 0.353 176.460 176.117 -0.016 0.000 1.045 207 I CA 0.645 61.942 61.300 -0.006 0.000 1.340 207 I CB 1.837 39.839 38.000 0.004 0.000 1.436 207 I HN 0.924 nan 8.210 nan 0.000 0.567 208 S N 2.328 118.005 115.700 -0.039 0.000 2.552 208 S HA 0.609 5.081 4.470 0.003 0.000 0.272 208 S C -0.611 173.888 174.600 -0.168 0.000 1.150 208 S CA -0.883 57.275 58.200 -0.070 0.000 0.849 208 S CB 0.976 64.144 63.200 -0.053 0.000 1.113 208 S HN 0.886 nan 8.310 nan 0.000 0.458 209 G N 0.434 109.018 108.800 -0.359 0.000 2.432 209 G HA2 0.568 4.530 3.960 0.003 0.000 0.257 209 G HA3 0.568 4.530 3.960 0.003 0.000 0.257 209 G C -0.138 174.334 174.900 -0.714 0.000 1.238 209 G CA -0.189 44.357 45.100 -0.923 0.000 0.838 209 G HN 1.779 nan 8.290 nan 0.000 0.547 210 V N -0.267 119.442 119.914 -0.341 0.000 2.638 210 V HA 0.449 4.571 4.120 0.003 0.000 0.306 210 V C -0.852 175.357 176.094 0.192 0.000 1.052 210 V CA -1.384 60.923 62.300 0.012 0.000 0.885 210 V CB 2.164 34.072 31.823 0.141 0.000 0.999 210 V HN 0.525 nan 8.190 nan 0.000 0.424 211 D N 4.408 124.962 120.400 0.257 0.000 2.367 211 D HA 0.670 5.312 4.640 0.003 0.000 0.255 211 D C 0.332 176.739 176.300 0.177 0.000 1.300 211 D CA 1.065 55.207 54.000 0.237 0.000 0.959 211 D CB 1.300 42.218 40.800 0.198 0.000 1.064 211 D HN 1.178 nan 8.370 nan 0.000 0.509 212 A N 1.454 124.338 122.820 0.108 0.000 2.493 212 A HA 0.675 4.997 4.320 0.003 0.000 0.300 212 A C -1.550 176.034 177.584 0.001 0.000 1.152 212 A CA -0.585 51.445 52.037 -0.012 0.000 0.643 212 A CB 1.494 20.404 19.000 -0.149 0.000 1.316 212 A HN 0.163 nan 8.150 nan 0.000 0.469 213 V N 0.867 120.755 119.914 -0.043 0.000 2.671 213 V HA 0.319 4.441 4.120 0.003 0.000 0.292 213 V C -0.875 175.199 176.094 -0.033 0.000 1.115 213 V CA -0.044 62.247 62.300 -0.014 0.000 0.918 213 V CB 1.301 33.127 31.823 0.004 0.000 1.036 213 V HN 0.726 nan 8.190 nan 0.000 0.445 214 I N 3.230 123.787 120.570 -0.022 0.000 2.581 214 I HA 0.227 4.399 4.170 0.003 0.000 0.288 214 I C 0.792 176.900 176.117 -0.016 0.000 1.047 214 I CA -0.056 61.228 61.300 -0.028 0.000 1.374 214 I CB 0.632 38.624 38.000 -0.014 0.000 1.423 214 I HN 0.623 nan 8.210 nan 0.000 0.549 215 D N 6.217 126.604 120.400 -0.021 0.000 2.389 215 D HA -0.089 4.552 4.640 0.003 0.000 0.263 215 D C 1.188 177.480 176.300 -0.014 0.000 1.255 215 D CA 0.207 54.197 54.000 -0.016 0.000 0.914 215 D CB 0.718 41.506 40.800 -0.020 0.000 1.116 215 D HN 0.611 nan 8.370 nan 0.000 0.502 216 K N 4.361 124.755 120.400 -0.011 0.000 2.090 216 K HA -0.275 4.046 4.320 0.003 0.000 0.218 216 K C 0.739 177.325 176.600 -0.024 0.000 1.055 216 K CA 2.093 58.372 56.287 -0.014 0.000 0.941 216 K CB 0.055 32.546 32.500 -0.015 0.000 0.722 216 K HN 0.499 nan 8.250 nan 0.000 0.458 217 D N 0.902 121.283 120.400 -0.031 0.000 2.075 217 D HA -0.157 4.484 4.640 0.003 0.000 0.196 217 D C 2.290 178.568 176.300 -0.037 0.000 0.985 217 D CA 1.439 55.413 54.000 -0.043 0.000 0.834 217 D CB -0.524 40.245 40.800 -0.053 0.000 0.987 217 D HN 0.264 nan 8.370 nan 0.000 0.452 218 L N 1.196 122.403 121.223 -0.027 0.000 2.030 218 L HA -0.307 4.034 4.340 0.003 0.000 0.222 218 L C 2.728 179.593 176.870 -0.009 0.000 1.082 218 L CA 1.736 56.567 54.840 -0.014 0.000 0.785 218 L CB -0.643 41.410 42.059 -0.011 0.000 0.895 218 L HN 0.028 nan 8.230 nan 0.000 0.439 219 A N -0.960 121.854 122.820 -0.010 0.000 1.902 219 A HA -0.248 4.074 4.320 0.003 0.000 0.217 219 A C 2.422 180.002 177.584 -0.006 0.000 1.181 219 A CA 2.412 54.447 52.037 -0.003 0.000 0.623 219 A CB -0.863 18.138 19.000 0.001 0.000 0.818 219 A HN 0.492 nan 8.150 nan 0.000 0.443 220 T N -1.988 112.553 114.554 -0.022 0.000 2.985 220 T HA -0.071 4.281 4.350 0.003 0.000 0.266 220 T C 2.066 176.731 174.700 -0.058 0.000 1.076 220 T CA 1.892 63.970 62.100 -0.036 0.000 1.135 220 T CB -0.402 68.436 68.868 -0.049 0.000 0.890 220 T HN 0.418 nan 8.240 nan 0.000 0.480 221 S N 0.721 116.388 115.700 -0.055 0.000 2.361 221 S HA -0.087 4.385 4.470 0.003 0.000 0.214 221 S C 1.966 176.587 174.600 0.036 0.000 1.034 221 S CA 1.487 59.661 58.200 -0.042 0.000 1.025 221 S CB -0.973 62.227 63.200 0.000 0.000 0.996 221 S HN 0.538 nan 8.310 nan 0.000 0.422 222 L N 1.688 122.934 121.223 0.038 0.000 2.125 222 L HA -0.218 4.124 4.340 0.003 0.000 0.234 222 L C 2.173 179.064 176.870 0.035 0.000 1.110 222 L CA 2.720 57.581 54.840 0.035 0.000 0.832 222 L CB -1.362 40.706 42.059 0.015 0.000 0.922 222 L HN 0.540 nan 8.230 nan 0.000 0.449 223 L N -0.263 120.976 121.223 0.027 0.000 1.970 223 L HA -0.156 4.186 4.340 0.003 0.000 0.212 223 L C 2.589 179.499 176.870 0.067 0.000 1.071 223 L CA 2.648 57.513 54.840 0.042 0.000 0.751 223 L CB -1.398 40.688 42.059 0.045 0.000 0.889 223 L HN 0.431 nan 8.230 nan 0.000 0.432 224 A N 0.034 122.885 122.820 0.053 0.000 1.873 224 A HA -0.325 3.997 4.320 0.003 0.000 0.218 224 A C 2.377 180.121 177.584 0.267 0.000 1.193 224 A CA 2.584 54.680 52.037 0.098 0.000 0.629 224 A CB -0.876 18.051 19.000 -0.121 0.000 0.826 224 A HN 0.671 nan 8.150 nan 0.000 0.447 225 K N -0.846 119.769 120.400 0.357 0.000 2.009 225 K HA -0.180 4.142 4.320 0.003 0.000 0.210 225 K C 1.866 178.508 176.600 0.071 0.000 1.049 225 K CA 2.159 58.602 56.287 0.261 0.000 0.929 225 K CB -1.045 31.582 32.500 0.212 0.000 0.714 225 K HN 0.348 nan 8.250 nan 0.000 0.440 226 T N 2.196 116.749 114.554 -0.002 0.000 2.570 226 T HA -0.193 4.159 4.350 0.003 0.000 0.266 226 T C 1.779 176.422 174.700 -0.096 0.000 1.071 226 T CA 1.778 63.782 62.100 -0.160 0.000 1.172 226 T CB -0.420 68.275 68.868 -0.289 0.000 0.864 226 T HN 0.112 nan 8.240 nan 0.000 0.421 227 L N 1.515 122.783 121.223 0.074 0.000 2.351 227 L HA -0.010 4.332 4.340 0.003 0.000 0.220 227 L C 0.999 177.972 176.870 0.173 0.000 1.127 227 L CA 1.040 56.025 54.840 0.243 0.000 0.786 227 L CB -1.863 40.328 42.059 0.222 0.000 0.914 227 L HN 0.473 nan 8.230 nan 0.000 0.443 228 N N -1.077 117.701 118.700 0.131 0.000 2.714 228 N HA -0.208 4.534 4.740 0.003 0.000 0.253 228 N C 0.248 175.848 175.510 0.150 0.000 1.024 228 N CA 0.602 53.719 53.050 0.111 0.000 0.726 228 N CB -0.492 38.028 38.487 0.056 0.000 0.908 228 N HN 0.358 nan 8.380 nan 0.000 0.542 229 S N -0.479 115.363 115.700 0.237 0.000 2.584 229 S HA 0.025 4.497 4.470 0.003 0.000 0.270 229 S C 0.933 175.684 174.600 0.252 0.000 1.346 229 S CA -0.234 58.109 58.200 0.238 0.000 1.018 229 S CB 0.577 63.913 63.200 0.225 0.000 0.899 229 S HN 0.275 nan 8.310 nan 0.000 0.542 230 D N 1.206 121.717 120.400 0.185 0.000 2.363 230 D HA 0.103 4.745 4.640 0.003 0.000 0.226 230 D C -0.808 175.425 176.300 -0.113 0.000 1.020 230 D CA 1.029 55.027 54.000 -0.003 0.000 0.892 230 D CB 0.073 40.846 40.800 -0.045 0.000 0.900 230 D HN 0.528 nan 8.370 nan 0.000 0.531 231 Y N -0.604 119.878 120.300 0.304 0.000 2.380 231 Y HA 0.159 4.710 4.550 0.002 0.000 0.320 231 Y C -1.104 174.717 175.900 -0.133 0.000 1.272 231 Y CA -1.048 57.148 58.100 0.161 0.000 1.165 231 Y CB 1.118 39.604 38.460 0.044 0.000 1.319 231 Y HN -0.237 nan 8.280 nan 0.000 0.443 232 L N 4.765 125.813 121.223 -0.292 0.000 2.330 232 L HA 0.842 5.183 4.340 0.003 0.000 0.271 232 L C -1.038 175.695 176.870 -0.227 0.000 1.013 232 L CA -0.774 53.735 54.840 -0.551 0.000 0.816 232 L CB 1.898 43.256 42.059 -1.169 0.000 1.287 232 L HN 0.744 nan 8.230 nan 0.000 0.435 233 M N 4.882 124.362 119.600 -0.201 0.000 2.284 233 M HA 0.527 5.009 4.480 0.003 0.000 0.281 233 M C -2.188 174.032 176.300 -0.132 0.000 1.083 233 M CA -0.286 54.925 55.300 -0.147 0.000 0.965 233 M CB 1.650 34.153 32.600 -0.162 0.000 1.717 233 M HN 0.535 nan 8.290 nan 0.000 0.479 234 I N 6.029 126.532 120.570 -0.113 0.000 2.410 234 I HA 0.355 4.527 4.170 0.003 0.000 0.286 234 I C -0.992 175.073 176.117 -0.087 0.000 1.009 234 I CA -0.440 60.802 61.300 -0.098 0.000 1.111 234 I CB 1.827 39.770 38.000 -0.096 0.000 1.262 234 I HN 0.621 nan 8.210 nan 0.000 0.443 235 L N 6.693 127.870 121.223 -0.078 0.000 2.255 235 L HA 0.442 4.784 4.340 0.003 0.000 0.289 235 L C 0.840 177.674 176.870 -0.059 0.000 1.046 235 L CA -0.506 54.293 54.840 -0.068 0.000 0.816 235 L CB 0.452 42.472 42.059 -0.065 0.000 1.197 235 L HN 0.632 nan 8.230 nan 0.000 0.427 236 T N -1.809 112.709 114.554 -0.059 0.000 3.133 236 T HA 0.125 4.476 4.350 0.003 0.000 0.329 236 T C 0.830 175.504 174.700 -0.043 0.000 1.248 236 T CA 0.171 62.239 62.100 -0.052 0.000 0.933 236 T CB 0.566 69.398 68.868 -0.059 0.000 1.943 236 T HN 0.634 nan 8.240 nan 0.000 0.572 237 D N 0.342 120.718 120.400 -0.039 0.000 2.202 237 D HA -0.040 4.601 4.640 0.003 0.000 0.214 237 D C 1.165 177.445 176.300 -0.033 0.000 0.967 237 D CA 0.568 54.549 54.000 -0.031 0.000 0.871 237 D CB -1.607 39.179 40.800 -0.024 0.000 1.020 237 D HN 0.571 nan 8.370 nan 0.000 0.474 238 V N 0.752 120.640 119.914 -0.043 0.000 2.475 238 V HA 0.003 4.125 4.120 0.003 0.000 0.292 238 V C 1.622 177.692 176.094 -0.041 0.000 1.003 238 V CA -0.455 61.818 62.300 -0.046 0.000 1.120 238 V CB 0.008 31.785 31.823 -0.077 0.000 0.937 238 V HN 0.202 nan 8.190 nan 0.000 0.476 239 L N 3.888 125.095 121.223 -0.027 0.000 2.127 239 L HA 0.050 4.392 4.340 0.003 0.000 0.211 239 L C 0.758 177.613 176.870 -0.025 0.000 1.089 239 L CA 1.927 56.753 54.840 -0.024 0.000 0.757 239 L CB -0.714 41.338 42.059 -0.013 0.000 0.899 239 L HN 1.166 nan 8.230 nan 0.000 0.434 240 N N -1.557 117.129 118.700 -0.023 0.000 2.446 240 N HA 0.523 5.265 4.740 0.003 0.000 0.272 240 N C -0.990 174.508 175.510 -0.021 0.000 1.127 240 N CA -0.100 52.939 53.050 -0.019 0.000 0.896 240 N CB 0.794 39.280 38.487 -0.002 0.000 1.658 240 N HN 0.154 nan 8.380 nan 0.000 0.483 241 A N 0.230 123.040 122.820 -0.017 0.000 2.407 241 A HA 0.577 4.899 4.320 0.003 0.000 0.248 241 A C 0.178 177.794 177.584 0.054 0.000 1.082 241 A CA -0.289 51.751 52.037 0.005 0.000 0.785 241 A CB -0.384 18.622 19.000 0.010 0.000 1.020 241 A HN 1.191 nan 8.150 nan 0.000 0.489 242 C N 1.693 121.030 119.300 0.061 0.000 2.482 242 C HA 0.705 5.166 4.460 0.003 0.000 0.317 242 C C 0.017 175.082 174.990 0.124 0.000 1.197 242 C CA -1.066 58.007 59.018 0.091 0.000 1.432 242 C CB -0.498 27.299 27.740 0.095 0.000 2.062 242 C HN 0.865 nan 8.230 nan 0.000 0.471 243 I N 0.896 121.536 120.570 0.117 0.000 2.496 243 I HA 0.402 4.573 4.170 0.003 0.000 0.285 243 I C -0.114 176.079 176.117 0.126 0.000 1.080 243 I CA 0.195 61.561 61.300 0.110 0.000 1.404 243 I CB -0.043 38.009 38.000 0.087 0.000 1.403 243 I HN 0.997 nan 8.210 nan 0.000 0.539 244 N N 3.211 121.975 118.700 0.107 0.000 2.497 244 N HA -0.260 4.482 4.740 0.003 0.000 0.289 244 N C -1.266 174.343 175.510 0.165 0.000 1.565 244 N CA 0.255 53.358 53.050 0.088 0.000 0.887 244 N CB -0.624 37.895 38.487 0.052 0.000 0.952 244 N HN 0.675 nan 8.380 nan 0.000 0.465 245 Y N 3.638 123.939 120.300 0.001 0.000 2.341 245 Y HA 0.304 4.856 4.550 0.003 0.000 0.340 245 Y C 0.209 176.109 175.900 -0.000 0.000 0.997 245 Y CA -0.899 57.205 58.100 0.007 0.000 1.149 245 Y CB 0.730 39.195 38.460 0.009 0.000 1.171 245 Y HN 0.393 nan 8.280 nan 0.000 0.494 246 K N 5.282 125.487 120.400 -0.325 0.000 5.422 246 K HA -0.196 4.126 4.320 0.003 0.000 0.441 246 K C -1.163 175.359 176.600 -0.130 0.000 1.132 246 K CA 0.620 56.709 56.287 -0.329 0.000 1.304 246 K CB -0.924 31.316 32.500 -0.433 0.000 1.710 246 K HN 0.832 nan 8.250 nan 0.000 0.405 247 K N -0.329 120.035 120.400 -0.059 0.000 2.067 247 K HA 0.046 4.367 4.320 0.003 0.000 0.399 247 K C -3.180 173.424 176.600 0.007 0.000 1.744 247 K CA -0.753 55.522 56.287 -0.021 0.000 1.199 247 K CB 1.248 33.744 32.500 -0.007 0.000 1.399 247 K HN -0.026 nan 8.250 nan 0.000 0.458 248 P HA 0.123 nan 4.420 nan 0.000 0.301 248 P C -0.529 176.776 177.300 0.008 0.000 1.385 248 P CA -0.502 62.606 63.100 0.013 0.000 0.902 248 P CB 0.869 32.574 31.700 0.008 0.000 0.965 249 D N 1.373 121.780 120.400 0.012 0.000 2.956 249 D HA -0.270 4.372 4.640 0.003 0.000 0.192 249 D C 0.153 176.474 176.300 0.035 0.000 1.083 249 D CA 0.895 54.908 54.000 0.021 0.000 1.041 249 D CB -0.625 40.188 40.800 0.021 0.000 0.823 249 D HN 0.461 nan 8.370 nan 0.000 0.464 250 E N 0.446 120.668 120.200 0.038 0.000 2.338 250 E HA 0.183 4.535 4.350 0.003 0.000 0.272 250 E C -0.233 176.401 176.600 0.057 0.000 1.029 250 E CA -0.721 55.716 56.400 0.060 0.000 0.872 250 E CB 0.750 30.491 29.700 0.068 0.000 1.015 250 E HN 0.109 nan 8.360 nan 0.000 0.417 251 R N 4.256 124.796 120.500 0.067 0.000 2.521 251 R HA 0.203 4.544 4.340 0.003 0.000 0.295 251 R C -1.011 175.329 176.300 0.066 0.000 1.183 251 R CA -0.661 55.471 56.100 0.053 0.000 0.957 251 R CB 0.643 30.963 30.300 0.033 0.000 1.171 251 R HN 0.451 nan 8.270 nan 0.000 0.494 252 K N 4.042 124.481 120.400 0.064 0.000 2.379 252 K HA 0.147 4.469 4.320 0.003 0.000 0.284 252 K C -0.439 176.190 176.600 0.048 0.000 1.044 252 K CA -0.309 56.014 56.287 0.059 0.000 0.974 252 K CB 0.729 33.260 32.500 0.051 0.000 0.962 252 K HN 0.249 nan 8.250 nan 0.000 0.474 253 L N 3.226 124.481 121.223 0.053 0.000 2.326 253 L HA 0.088 4.430 4.340 0.003 0.000 0.278 253 L C 1.303 178.191 176.870 0.030 0.000 1.092 253 L CA 0.306 55.175 54.840 0.048 0.000 0.810 253 L CB 0.683 42.787 42.059 0.074 0.000 1.153 253 L HN 0.664 nan 8.230 nan 0.000 0.439 254 E N 1.239 121.454 120.200 0.025 0.000 2.307 254 E HA 0.193 4.544 4.350 0.003 0.000 0.192 254 E C -0.194 176.416 176.600 0.018 0.000 0.967 254 E CA 0.383 56.794 56.400 0.018 0.000 1.042 254 E CB 0.478 30.188 29.700 0.016 0.000 1.126 254 E HN 0.570 nan 8.360 nan 0.000 0.484 255 E N 0.738 120.950 120.200 0.020 0.000 2.283 255 E HA 0.373 4.724 4.350 0.003 0.000 0.258 255 E C -1.225 175.388 176.600 0.022 0.000 0.893 255 E CA -0.188 56.225 56.400 0.022 0.000 0.798 255 E CB 0.885 30.598 29.700 0.022 0.000 1.242 255 E HN 0.000 nan 8.360 nan 0.000 0.414 256 I N 1.132 121.716 120.570 0.025 0.000 2.785 256 I HA 0.450 4.622 4.170 0.003 0.000 0.302 256 I C -0.283 175.848 176.117 0.023 0.000 1.069 256 I CA -1.035 60.279 61.300 0.024 0.000 1.045 256 I CB 1.711 39.730 38.000 0.031 0.000 1.236 256 I HN 0.111 nan 8.210 nan 0.000 0.429 257 K N 1.961 122.372 120.400 0.018 0.000 2.144 257 K HA 0.269 4.590 4.320 0.003 0.000 0.270 257 K C 0.638 177.248 176.600 0.017 0.000 1.005 257 K CA -0.730 55.565 56.287 0.014 0.000 0.932 257 K CB 1.200 33.705 32.500 0.009 0.000 1.021 257 K HN 0.469 nan 8.250 nan 0.000 0.462 258 L N 2.569 123.799 121.223 0.013 0.000 2.081 258 L HA -0.247 4.094 4.340 0.003 0.000 0.212 258 L C 1.636 178.515 176.870 0.015 0.000 1.080 258 L CA 1.901 56.749 54.840 0.013 0.000 0.754 258 L CB -0.699 41.361 42.059 0.003 0.000 0.893 258 L HN 0.725 nan 8.230 nan 0.000 0.433 259 S N -0.642 115.064 115.700 0.009 0.000 2.369 259 S HA -0.308 4.164 4.470 0.003 0.000 0.225 259 S C 1.895 176.504 174.600 0.014 0.000 1.043 259 S CA 1.839 60.044 58.200 0.009 0.000 1.074 259 S CB -0.487 62.716 63.200 0.004 0.000 0.962 259 S HN 0.583 nan 8.310 nan 0.000 0.433 260 E N 0.459 120.668 120.200 0.014 0.000 2.347 260 E HA -0.032 4.320 4.350 0.003 0.000 0.196 260 E C 1.779 178.393 176.600 0.023 0.000 1.008 260 E CA 0.964 57.371 56.400 0.010 0.000 0.852 260 E CB 0.011 29.715 29.700 0.007 0.000 0.783 260 E HN 0.773 nan 8.360 nan 0.000 0.505 261 I N -2.617 117.983 120.570 0.050 0.000 4.471 261 I HA 0.120 4.291 4.170 0.003 0.000 0.326 261 I C 1.788 177.985 176.117 0.135 0.000 1.300 261 I CA -0.175 61.187 61.300 0.104 0.000 1.237 261 I CB 0.062 38.134 38.000 0.120 0.000 1.195 261 I HN -0.000 nan 8.210 nan 0.000 0.427 262 L N 1.805 123.077 121.223 0.082 0.000 2.127 262 L HA -0.012 4.330 4.340 0.003 0.000 0.211 262 L C 2.535 179.451 176.870 0.077 0.000 1.089 262 L CA 1.990 56.877 54.840 0.078 0.000 0.757 262 L CB -0.321 41.766 42.059 0.046 0.000 0.899 262 L HN 0.310 nan 8.230 nan 0.000 0.434 263 A N -0.192 122.660 122.820 0.054 0.000 1.929 263 A HA -0.115 4.207 4.320 0.003 0.000 0.216 263 A C 2.092 179.690 177.584 0.022 0.000 1.176 263 A CA 1.519 53.575 52.037 0.032 0.000 0.628 263 A CB -0.633 18.374 19.000 0.012 0.000 0.816 263 A HN 0.452 nan 8.150 nan 0.000 0.444 264 L N -0.371 120.866 121.223 0.023 0.000 2.341 264 L HA 0.047 4.388 4.340 0.003 0.000 0.214 264 L C 2.169 179.035 176.870 -0.006 0.000 1.115 264 L CA 1.749 56.544 54.840 -0.076 0.000 0.820 264 L CB -0.326 41.661 42.059 -0.119 0.000 0.944 264 L HN 0.605 nan 8.230 nan 0.000 0.452 265 E N -0.512 119.810 120.200 0.204 0.000 2.086 265 E HA -0.191 4.160 4.350 0.003 0.000 0.190 265 E C 1.792 178.487 176.600 0.159 0.000 0.975 265 E CA 0.506 57.096 56.400 0.316 0.000 0.813 265 E CB 0.127 30.044 29.700 0.361 0.000 0.768 265 E HN 0.340 nan 8.360 nan 0.000 0.457 266 K N 0.233 120.697 120.400 0.106 0.000 2.520 266 K HA -0.122 4.200 4.320 0.003 0.000 0.197 266 K C 0.067 176.701 176.600 0.056 0.000 1.043 266 K CA 1.195 57.524 56.287 0.070 0.000 0.944 266 K CB 0.172 32.703 32.500 0.051 0.000 0.770 266 K HN 0.104 nan 8.250 nan 0.000 0.480 267 D N -1.090 119.350 120.400 0.066 0.000 2.535 267 D HA 0.124 4.766 4.640 0.003 0.000 0.229 267 D C 0.299 176.627 176.300 0.047 0.000 1.238 267 D CA 0.164 54.204 54.000 0.067 0.000 0.824 267 D CB 1.047 41.906 40.800 0.099 0.000 1.045 267 D HN 0.157 nan 8.370 nan 0.000 0.500 268 G N 1.189 110.003 108.800 0.023 0.000 2.246 268 G HA2 -0.346 3.616 3.960 0.003 0.000 0.273 268 G HA3 -0.346 3.616 3.960 0.003 0.000 0.273 268 G C 0.562 175.360 174.900 -0.169 0.000 1.055 268 G CA 0.103 45.179 45.100 -0.041 0.000 0.851 268 G HN 0.431 nan 8.290 nan 0.000 0.500 269 H N -1.573 117.255 119.070 -0.404 0.000 2.547 269 H HA 0.345 4.902 4.556 0.003 0.000 0.266 269 H C 1.722 176.642 175.328 -0.680 0.000 0.988 269 H CA 1.298 56.991 56.048 -0.592 0.000 1.147 269 H CB 0.032 29.319 29.762 -0.791 0.000 1.365 269 H HN 0.577 nan 8.280 nan 0.000 0.589 270 F N -1.633 118.363 119.950 0.077 0.000 2.778 270 F HA 0.444 4.973 4.527 0.003 0.000 0.314 270 F C 1.449 177.249 175.800 -0.000 0.000 1.073 270 F CA -0.019 57.998 58.000 0.028 0.000 1.218 270 F CB -0.036 38.977 39.000 0.021 0.000 1.037 270 F HN 0.008 nan 8.300 nan 0.000 0.594 275 M N 2.158 121.742 119.600 -0.027 0.000 2.371 275 M HA 0.361 4.843 4.480 0.003 0.000 0.246 275 M C 1.794 178.024 176.300 -0.117 0.000 1.103 275 M CA 0.836 56.092 55.300 -0.075 0.000 1.010 275 M CB -0.683 31.890 32.600 -0.045 0.000 1.457 275 M HN 0.463 nan 8.290 nan 0.000 0.486 276 G N 2.219 110.999 108.800 -0.033 0.000 2.511 276 G HA2 -0.182 3.779 3.960 0.003 0.000 0.216 276 G HA3 -0.182 3.779 3.960 0.003 0.000 0.216 276 G C -1.076 173.785 174.900 -0.065 0.000 1.218 276 G CA 0.564 45.656 45.100 -0.013 0.000 0.788 276 G HN 0.315 nan 8.290 nan 0.000 0.560 277 P HA -0.011 nan 4.420 nan 0.000 0.216 277 P C 1.795 179.046 177.300 -0.081 0.000 1.153 277 P CA 1.179 64.248 63.100 -0.052 0.000 0.844 277 P CB 0.027 31.704 31.700 -0.038 0.000 0.787 278 K N -0.105 120.235 120.400 -0.100 0.000 2.049 278 K HA -0.154 4.168 4.320 0.003 0.000 0.219 278 K C 2.043 178.548 176.600 -0.159 0.000 1.056 278 K CA 1.462 57.676 56.287 -0.123 0.000 0.946 278 K CB -1.887 30.532 32.500 -0.134 0.000 0.723 278 K HN 0.086 nan 8.250 nan 0.000 0.453 279 V N 1.521 121.284 119.914 -0.253 0.000 2.490 279 V HA -0.213 3.909 4.120 0.003 0.000 0.250 279 V C 2.640 178.625 176.094 -0.181 0.000 1.061 279 V CA 1.731 63.831 62.300 -0.334 0.000 1.064 279 V CB -0.511 30.860 31.823 -0.753 0.000 0.670 279 V HN 0.262 nan 8.190 nan 0.000 0.461 280 R N 0.920 121.350 120.500 -0.116 0.000 2.073 280 R HA -0.071 4.271 4.340 0.003 0.000 0.234 280 R C 2.228 178.512 176.300 -0.026 0.000 1.134 280 R CA 1.962 58.035 56.100 -0.046 0.000 0.952 280 R CB -1.064 29.222 30.300 -0.023 0.000 0.850 280 R HN 0.437 nan 8.270 nan 0.000 0.433 281 A N 0.269 123.068 122.820 -0.035 0.000 1.858 281 A HA -0.078 4.243 4.320 0.003 0.000 0.216 281 A C 2.389 179.983 177.584 0.018 0.000 1.190 281 A CA 2.086 54.115 52.037 -0.014 0.000 0.617 281 A CB -1.300 17.676 19.000 -0.040 0.000 0.827 281 A HN 0.471 nan 8.150 nan 0.000 0.443 282 A N -0.139 122.675 122.820 -0.010 0.000 1.892 282 A HA -0.168 4.153 4.320 0.003 0.000 0.218 282 A C 2.141 179.783 177.584 0.098 0.000 1.188 282 A CA 1.779 53.840 52.037 0.039 0.000 0.631 282 A CB -0.726 18.265 19.000 -0.015 0.000 0.822 282 A HN 0.524 nan 8.150 nan 0.000 0.447 283 I N -0.071 120.521 120.570 0.038 0.000 2.179 283 I HA -0.281 3.891 4.170 0.003 0.000 0.242 283 I C 2.462 178.610 176.117 0.053 0.000 1.088 283 I CA 1.767 63.090 61.300 0.038 0.000 1.357 283 I CB -0.491 37.518 38.000 0.016 0.000 1.051 283 I HN 0.445 nan 8.210 nan 0.000 0.409 284 E N 0.277 120.513 120.200 0.059 0.000 2.153 284 E HA -0.251 4.101 4.350 0.003 0.000 0.194 284 E C 2.053 178.704 176.600 0.085 0.000 0.988 284 E CA 1.382 57.816 56.400 0.057 0.000 0.811 284 E CB -0.277 29.451 29.700 0.048 0.000 0.746 284 E HN 0.558 nan 8.360 nan 0.000 0.466 285 F N 1.748 121.687 119.950 -0.018 0.000 2.219 285 F HA -0.052 4.476 4.527 0.002 0.000 0.294 285 F C 2.295 178.086 175.800 -0.015 0.000 1.086 285 F CA 1.216 59.206 58.000 -0.015 0.000 1.330 285 F CB -0.113 38.881 39.000 -0.010 0.000 1.047 285 F HN -0.202 nan 8.300 nan 0.000 0.495 286 T N 0.322 114.870 114.554 -0.009 0.000 2.821 286 T HA -0.214 4.137 4.350 0.003 0.000 0.267 286 T C 1.824 176.431 174.700 -0.154 0.000 1.046 286 T CA 1.615 63.636 62.100 -0.132 0.000 1.139 286 T CB -0.298 68.574 68.868 0.006 0.000 0.871 286 T HN 0.388 nan 8.240 nan 0.000 0.454 287 Q N 0.531 120.284 119.800 -0.079 0.000 1.975 287 Q HA -0.112 4.230 4.340 0.003 0.000 0.205 287 Q C 2.391 178.328 176.000 -0.105 0.000 0.990 287 Q CA 1.757 57.520 55.803 -0.068 0.000 0.845 287 Q CB -0.280 28.442 28.738 -0.027 0.000 0.913 287 Q HN 0.536 nan 8.270 nan 0.000 0.420 288 A N -0.657 122.090 122.820 -0.121 0.000 2.206 288 A HA -0.066 4.256 4.320 0.003 0.000 0.211 288 A C 1.706 179.174 177.584 -0.193 0.000 1.158 288 A CA 1.551 53.513 52.037 -0.126 0.000 0.761 288 A CB -0.165 18.787 19.000 -0.081 0.000 0.801 288 A HN 0.615 nan 8.150 nan 0.000 0.473 289 T N -6.470 107.893 114.554 -0.318 0.000 2.969 289 T HA 0.403 4.754 4.350 0.003 0.000 0.258 289 T C 1.197 175.720 174.700 -0.294 0.000 0.962 289 T CA 1.133 63.015 62.100 -0.364 0.000 0.903 289 T CB -0.080 68.410 68.868 -0.630 0.000 1.177 289 T HN 1.701 nan 8.240 nan 0.000 0.511 290 G N 2.187 110.828 108.800 -0.265 0.000 2.298 290 G HA2 -0.147 3.814 3.960 0.003 0.000 0.287 290 G HA3 -0.147 3.814 3.960 0.003 0.000 0.287 290 G C -0.351 174.441 174.900 -0.180 0.000 1.075 290 G CA 0.079 45.074 45.100 -0.174 0.000 0.960 290 G HN 0.659 nan 8.290 nan 0.000 0.502 291 K N -0.523 119.734 120.400 -0.239 0.000 2.469 291 K HA 0.505 4.827 4.320 0.003 0.000 0.254 291 K C 0.343 176.963 176.600 0.032 0.000 0.939 291 K CA -1.117 55.071 56.287 -0.166 0.000 0.812 291 K CB 1.822 34.155 32.500 -0.278 0.000 1.301 291 K HN 0.346 nan 8.250 nan 0.000 0.433 292 M N 2.065 121.713 119.600 0.079 0.000 2.239 292 M HA 0.048 4.530 4.480 0.003 0.000 0.348 292 M C -0.153 176.332 176.300 0.308 0.000 1.239 292 M CA 0.605 56.005 55.300 0.168 0.000 1.114 292 M CB 0.423 33.134 32.600 0.185 0.000 1.641 292 M HN 0.628 nan 8.290 nan 0.000 0.453 293 S N 5.057 120.893 115.700 0.227 0.000 2.607 293 S HA 0.840 5.312 4.470 0.003 0.000 0.303 293 S C -0.650 173.994 174.600 0.073 0.000 1.086 293 S CA -0.993 57.301 58.200 0.157 0.000 0.995 293 S CB 1.684 64.964 63.200 0.133 0.000 1.084 293 S HN 0.729 nan 8.310 nan 0.000 0.507 294 I N 0.794 121.370 120.570 0.011 0.000 2.647 294 I HA 0.537 4.709 4.170 0.003 0.000 0.295 294 I C -1.251 174.832 176.117 -0.056 0.000 1.078 294 I CA -0.729 60.557 61.300 -0.024 0.000 1.048 294 I CB 1.980 39.947 38.000 -0.055 0.000 1.239 294 I HN 0.618 nan 8.210 nan 0.000 0.421 295 I N 4.329 124.865 120.570 -0.057 0.000 2.478 295 I HA 0.589 4.761 4.170 0.003 0.000 0.287 295 I C -0.912 175.167 176.117 -0.063 0.000 1.042 295 I CA -0.070 61.187 61.300 -0.072 0.000 1.067 295 I CB 2.258 40.206 38.000 -0.086 0.000 1.233 295 I HN 0.467 nan 8.210 nan 0.000 0.431 296 T N 2.515 117.030 114.554 -0.066 0.000 3.047 296 T HA 0.207 4.559 4.350 0.003 0.000 0.340 296 T C -0.460 174.206 174.700 -0.057 0.000 1.421 296 T CA -0.809 61.256 62.100 -0.058 0.000 1.090 296 T CB 1.682 70.511 68.868 -0.065 0.000 1.292 296 T HN 0.684 nan 8.240 nan 0.000 0.480 297 S N 1.729 117.401 115.700 -0.047 0.000 2.559 297 S HA 0.065 4.537 4.470 0.003 0.000 0.282 297 S C 1.536 176.109 174.600 -0.046 0.000 1.336 297 S CA -0.352 57.823 58.200 -0.041 0.000 1.037 297 S CB 0.181 63.362 63.200 -0.031 0.000 0.853 297 S HN 0.768 nan 8.310 nan 0.000 0.523 298 L N 2.874 124.072 121.223 -0.042 0.000 2.131 298 L HA -0.040 4.302 4.340 0.003 0.000 0.210 298 L C 2.304 179.150 176.870 -0.040 0.000 1.092 298 L CA 2.206 57.019 54.840 -0.044 0.000 0.759 298 L CB -1.073 40.964 42.059 -0.037 0.000 0.903 298 L HN 0.833 nan 8.230 nan 0.000 0.435 299 S N -0.823 114.857 115.700 -0.032 0.000 2.462 299 S HA -0.141 4.331 4.470 0.003 0.000 0.243 299 S C 1.272 175.853 174.600 -0.032 0.000 1.003 299 S CA 1.477 59.660 58.200 -0.027 0.000 0.970 299 S CB -0.816 62.372 63.200 -0.021 0.000 0.762 299 S HN 0.782 nan 8.310 nan 0.000 0.510 300 T N -1.819 112.710 114.554 -0.041 0.000 3.337 300 T HA 0.661 5.013 4.350 0.003 0.000 0.299 300 T C 1.285 175.945 174.700 -0.068 0.000 0.998 300 T CA 0.179 62.251 62.100 -0.046 0.000 0.948 300 T CB 0.453 69.299 68.868 -0.037 0.000 1.170 300 T HN 0.224 nan 8.240 nan 0.000 0.508 301 A N 1.834 124.605 122.820 -0.083 0.000 1.883 301 A HA 0.008 4.330 4.320 0.003 0.000 0.217 301 A C 2.327 179.818 177.584 -0.155 0.000 1.186 301 A CA 1.883 53.846 52.037 -0.124 0.000 0.624 301 A CB -1.126 17.795 19.000 -0.131 0.000 0.822 301 A HN 0.427 nan 8.150 nan 0.000 0.444 302 V N 0.821 120.659 119.914 -0.127 0.000 2.324 302 V HA -0.296 3.826 4.120 0.003 0.000 0.250 302 V C 2.070 178.108 176.094 -0.093 0.000 1.060 302 V CA 2.320 64.549 62.300 -0.119 0.000 1.042 302 V CB -0.963 30.818 31.823 -0.069 0.000 0.650 302 V HN 0.514 nan 8.190 nan 0.000 0.450 303 D N 0.466 120.824 120.400 -0.069 0.000 2.123 303 D HA -0.050 4.592 4.640 0.003 0.000 0.200 303 D C 2.312 178.579 176.300 -0.054 0.000 0.976 303 D CA 1.572 55.544 54.000 -0.046 0.000 0.831 303 D CB -0.239 40.541 40.800 -0.034 0.000 0.974 303 D HN 0.455 nan 8.370 nan 0.000 0.469 304 A N 1.766 124.540 122.820 -0.076 0.000 1.883 304 A HA -0.173 4.148 4.320 0.003 0.000 0.217 304 A C 2.188 179.706 177.584 -0.111 0.000 1.186 304 A CA 0.974 52.962 52.037 -0.082 0.000 0.624 304 A CB -0.712 18.228 19.000 -0.099 0.000 0.822 304 A HN 0.125 nan 8.150 nan 0.000 0.444 305 L N 0.309 121.414 121.223 -0.196 0.000 2.021 305 L HA -0.227 4.115 4.340 0.003 0.000 0.215 305 L C 1.322 178.150 176.870 -0.070 0.000 1.074 305 L CA 2.364 57.044 54.840 -0.267 0.000 0.760 305 L CB -1.906 39.870 42.059 -0.472 0.000 0.889 305 L HN 0.559 nan 8.230 nan 0.000 0.433 306 N N -0.324 118.360 118.700 -0.027 0.000 2.413 306 N HA 0.197 4.939 4.740 0.003 0.000 0.207 306 N C 0.948 176.470 175.510 0.020 0.000 1.206 306 N CA 0.589 53.653 53.050 0.023 0.000 0.832 306 N CB -0.040 38.460 38.487 0.022 0.000 1.037 306 N HN 0.425 nan 8.380 nan 0.000 0.467 307 G N 1.097 109.905 108.800 0.014 0.000 2.323 307 G HA2 -0.347 3.615 3.960 0.003 0.000 0.292 307 G HA3 -0.347 3.615 3.960 0.003 0.000 0.292 307 G C 0.468 175.374 174.900 0.011 0.000 1.040 307 G CA 0.428 45.540 45.100 0.020 0.000 0.942 307 G HN 0.413 nan 8.290 nan 0.000 0.506 308 K N -1.105 119.295 120.400 0.000 0.000 2.438 308 K HA 0.490 4.811 4.320 0.003 0.000 0.205 308 K C 1.079 177.675 176.600 -0.005 0.000 1.033 308 K CA 0.244 56.531 56.287 -0.001 0.000 1.089 308 K CB 0.170 32.669 32.500 -0.002 0.000 0.857 308 K HN 0.943 nan 8.250 nan 0.000 0.522 309 C N -4.524 114.771 119.300 -0.009 0.000 3.008 309 C HA 0.762 5.224 4.460 0.003 0.000 0.336 309 C C 0.497 175.480 174.990 -0.011 0.000 3.964 309 C CA -0.454 58.560 59.018 -0.007 0.000 1.229 309 C CB 0.006 27.740 27.740 -0.010 0.000 4.350 309 C HN 0.523 nan 8.230 nan 0.000 0.390 310 G N 0.078 108.869 108.800 -0.016 0.000 2.828 310 G HA2 0.226 4.187 3.960 0.003 0.000 0.463 310 G HA3 0.226 4.187 3.960 0.003 0.000 0.463 310 G C -0.546 174.347 174.900 -0.012 0.000 1.394 310 G CA -0.022 45.065 45.100 -0.022 0.000 0.862 310 G HN 1.838 nan 8.290 nan 0.000 0.540 311 T N 2.267 116.810 114.554 -0.018 0.000 2.747 311 T HA 0.505 4.856 4.350 0.003 0.000 0.301 311 T C 0.661 175.359 174.700 -0.003 0.000 0.952 311 T CA -0.165 61.930 62.100 -0.009 0.000 0.983 311 T CB 0.174 69.028 68.868 -0.023 0.000 0.930 311 T HN 0.563 nan 8.240 nan 0.000 0.494 312 R N 3.758 124.265 120.500 0.013 0.000 2.215 312 R HA 0.481 4.823 4.340 0.003 0.000 0.337 312 R C -0.418 175.905 176.300 0.039 0.000 1.010 312 R CA -0.538 55.581 56.100 0.032 0.000 0.871 312 R CB 1.143 31.466 30.300 0.038 0.000 1.134 312 R HN 0.594 nan 8.270 nan 0.000 0.477 313 I N 4.956 125.554 120.570 0.047 0.000 2.355 313 I HA 0.359 4.531 4.170 0.003 0.000 0.288 313 I C -0.686 175.463 176.117 0.053 0.000 0.999 313 I CA -1.124 60.202 61.300 0.043 0.000 1.163 313 I CB 0.699 38.718 38.000 0.030 0.000 1.316 313 I HN 0.591 nan 8.210 nan 0.000 0.454 314 I N 4.870 125.462 120.570 0.037 0.000 3.067 314 I HA 0.571 4.742 4.170 0.003 0.000 0.312 314 I C -0.243 175.879 176.117 0.009 0.000 1.073 314 I CA -0.786 60.530 61.300 0.027 0.000 1.016 314 I CB 1.228 39.243 38.000 0.025 0.000 1.227 314 I HN 0.520 nan 8.210 nan 0.000 0.456 315 K N 0.886 121.282 120.400 -0.007 0.000 2.143 315 K HA 0.253 4.575 4.320 0.003 0.000 0.239 315 K C -0.447 176.146 176.600 -0.011 0.000 1.048 315 K CA 0.540 56.816 56.287 -0.018 0.000 0.867 315 K CB 0.116 32.594 32.500 -0.036 0.000 1.088 315 K HN 0.954 nan 8.250 nan 0.000 0.510 316 D N 0.000 120.392 120.400 -0.014 0.000 6.856 316 D HA 0.000 4.642 4.640 0.003 0.000 0.175 316 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 316 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683