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 2f2p_1_B DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLTM MARKMKDTDS EEEIREAFRV FDKDGNGYIS DATA SEQUENCE AAELRHVMTN LGEKLTDEEV DEMIREADID GDGQVNYEEF VQMMTAXXXX DATA SEQUENCE XXAAARKEVI RNKIRAIGKM ARVFS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.316 176.300 0.026 0.000 2.045 2 D CA 0.000 54.013 54.000 0.022 0.000 0.868 2 D CB 0.000 40.813 40.800 0.022 0.000 0.688 3 Q N 0.379 120.199 119.800 0.034 0.000 3.021 3 Q HA 0.618 4.959 4.340 0.001 0.000 0.234 3 Q C -1.456 174.576 176.000 0.053 0.000 0.930 3 Q CA -0.492 55.334 55.803 0.038 0.000 0.714 3 Q CB 1.911 30.669 28.738 0.034 0.000 1.325 3 Q HN 0.310 nan 8.270 nan 0.000 0.473 4 L N 1.777 123.033 121.223 0.055 0.000 2.341 4 L HA 0.848 5.188 4.340 0.001 0.000 0.278 4 L C -0.545 176.364 176.870 0.065 0.000 1.005 4 L CA 0.029 54.916 54.840 0.078 0.000 0.818 4 L CB 2.106 44.215 42.059 0.082 0.000 1.259 4 L HN 0.711 nan 8.230 nan 0.000 0.418 5 T N -0.574 114.023 114.554 0.073 0.000 2.942 5 T HA 0.421 4.772 4.350 0.001 0.000 0.289 5 T C 0.532 175.266 174.700 0.057 0.000 1.044 5 T CA -0.704 61.427 62.100 0.051 0.000 1.023 5 T CB 1.301 70.191 68.868 0.036 0.000 1.123 5 T HN 0.659 nan 8.240 nan 0.000 0.512 6 E N -0.119 120.104 120.200 0.039 0.000 2.516 6 E HA -0.093 4.257 4.350 0.001 0.000 0.199 6 E C 1.549 178.168 176.600 0.031 0.000 1.069 6 E CA 0.395 56.817 56.400 0.037 0.000 0.876 6 E CB 0.183 29.896 29.700 0.022 0.000 0.843 6 E HN 0.826 nan 8.360 nan 0.000 0.530 7 E N 1.285 121.497 120.200 0.020 0.000 2.060 7 E HA -0.160 4.190 4.350 0.001 0.000 0.189 7 E C 1.875 178.456 176.600 -0.032 0.000 0.974 7 E CA 0.478 56.875 56.400 -0.004 0.000 0.808 7 E CB 0.210 29.904 29.700 -0.011 0.000 0.768 7 E HN 0.208 nan 8.360 nan 0.000 0.453 8 Q N 0.585 120.375 119.800 -0.016 0.000 2.030 8 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 8 Q C 2.333 178.321 176.000 -0.020 0.000 0.986 8 Q CA 1.880 57.630 55.803 -0.087 0.000 0.843 8 Q CB -0.143 28.665 28.738 0.116 0.000 0.904 8 Q HN 0.370 nan 8.270 nan 0.000 0.420 9 I N 0.529 121.210 120.570 0.185 0.000 2.194 9 I HA -0.338 3.833 4.170 0.001 0.000 0.246 9 I C 2.300 178.536 176.117 0.199 0.000 1.093 9 I CA 1.157 62.625 61.300 0.281 0.000 1.355 9 I CB -0.388 37.708 38.000 0.160 0.000 1.046 9 I HN 0.214 nan 8.210 nan 0.000 0.413 10 A N -0.292 122.578 122.820 0.084 0.000 2.067 10 A HA -0.199 4.122 4.320 0.001 0.000 0.219 10 A C 2.190 179.801 177.584 0.044 0.000 1.158 10 A CA 1.499 53.572 52.037 0.061 0.000 0.661 10 A CB -0.441 18.574 19.000 0.025 0.000 0.801 10 A HN 0.460 nan 8.150 nan 0.000 0.452 11 E N -1.102 119.066 120.200 -0.053 0.000 2.051 11 E HA -0.051 4.300 4.350 0.001 0.000 0.189 11 E C 1.525 178.101 176.600 -0.041 0.000 0.979 11 E CA 0.915 57.232 56.400 -0.138 0.000 0.803 11 E CB -0.182 29.311 29.700 -0.345 0.000 0.761 11 E HN 0.736 nan 8.360 nan 0.000 0.451 12 F N 1.296 121.382 119.950 0.226 0.000 2.171 12 F HA -0.136 4.392 4.527 0.001 0.000 0.300 12 F C 2.318 178.355 175.800 0.395 0.000 1.090 12 F CA 0.826 59.015 58.000 0.314 0.000 1.293 12 F CB -0.039 39.172 39.000 0.352 0.000 1.013 12 F HN -0.127 nan 8.300 nan 0.000 0.486 13 K N 0.133 120.872 120.400 0.565 0.000 2.026 13 K HA -0.215 4.106 4.320 0.001 0.000 0.208 13 K C 1.994 178.794 176.600 0.334 0.000 1.048 13 K CA 1.628 58.201 56.287 0.476 0.000 0.929 13 K CB -0.235 32.415 32.500 0.250 0.000 0.713 13 K HN 0.024 nan 8.250 nan 0.000 0.439 14 E N 0.648 120.981 120.200 0.222 0.000 2.118 14 E HA -0.153 4.197 4.350 0.001 0.000 0.195 14 E C 1.672 178.366 176.600 0.157 0.000 0.992 14 E CA 1.406 57.894 56.400 0.147 0.000 0.804 14 E CB -0.137 29.613 29.700 0.084 0.000 0.741 14 E HN 0.330 nan 8.360 nan 0.000 0.458 15 A N -0.242 122.718 122.820 0.232 0.000 1.858 15 A HA -0.157 4.163 4.320 0.001 0.000 0.216 15 A C 2.196 179.917 177.584 0.227 0.000 1.190 15 A CA 1.425 53.638 52.037 0.293 0.000 0.617 15 A CB -0.981 18.325 19.000 0.511 0.000 0.827 15 A HN 0.426 nan 8.150 nan 0.000 0.443 16 F N 0.719 120.617 119.950 -0.088 0.000 2.171 16 F HA -0.125 4.402 4.527 0.000 0.000 0.300 16 F C 2.688 178.385 175.800 -0.172 0.000 1.090 16 F CA 1.734 59.409 58.000 -0.542 0.000 1.293 16 F CB -0.231 38.478 39.000 -0.485 0.000 1.013 16 F HN 0.233 nan 8.300 nan 0.000 0.486 17 S N 0.200 116.030 115.700 0.217 0.000 2.423 17 S HA -0.145 4.325 4.470 0.001 0.000 0.231 17 S C 2.222 176.816 174.600 -0.009 0.000 1.014 17 S CA 1.020 59.301 58.200 0.136 0.000 0.965 17 S CB -0.596 62.696 63.200 0.152 0.000 0.785 17 S HN 0.538 nan 8.310 nan 0.000 0.495 18 L N -0.427 120.765 121.223 -0.051 0.000 2.042 18 L HA -0.085 4.255 4.340 0.001 0.000 0.210 18 L C 1.807 178.510 176.870 -0.278 0.000 1.076 18 L CA 1.742 56.476 54.840 -0.176 0.000 0.749 18 L CB -0.316 41.597 42.059 -0.243 0.000 0.893 18 L HN 0.380 nan 8.230 nan 0.000 0.432 19 F N -0.605 119.216 119.950 -0.215 0.000 2.270 19 F HA -0.060 4.467 4.527 0.000 0.000 0.295 19 F C 1.368 176.993 175.800 -0.292 0.000 1.087 19 F CA 0.495 58.339 58.000 -0.260 0.000 1.365 19 F CB -0.170 38.610 39.000 -0.366 0.000 1.056 19 F HN 0.032 nan 8.300 nan 0.000 0.506 20 D N 0.985 121.267 120.400 -0.197 0.000 2.608 20 D HA -0.007 4.633 4.640 0.001 0.000 0.224 20 D C 1.450 177.723 176.300 -0.045 0.000 1.123 20 D CA 0.166 54.071 54.000 -0.159 0.000 1.030 20 D CB 0.052 40.754 40.800 -0.163 0.000 1.093 20 D HN 0.141 nan 8.370 nan 0.000 0.497 21 K N 0.859 121.238 120.400 -0.035 0.000 2.089 21 K HA -0.211 4.109 4.320 0.001 0.000 0.210 21 K C 0.919 177.518 176.600 -0.002 0.000 1.048 21 K CA 1.779 58.054 56.287 -0.020 0.000 0.926 21 K CB 0.266 32.756 32.500 -0.017 0.000 0.714 21 K HN 0.324 nan 8.250 nan 0.000 0.448 22 D N -1.564 118.839 120.400 0.005 0.000 2.340 22 D HA 0.052 4.692 4.640 0.001 0.000 0.217 22 D C 0.646 176.966 176.300 0.033 0.000 1.081 22 D CA 0.515 54.525 54.000 0.016 0.000 0.842 22 D CB 0.045 40.854 40.800 0.014 0.000 0.934 22 D HN 0.259 nan 8.370 nan 0.000 0.511 23 G N 2.047 110.877 108.800 0.049 0.000 2.366 23 G HA2 -0.305 3.656 3.960 0.001 0.000 0.299 23 G HA3 -0.305 3.656 3.960 0.001 0.000 0.299 23 G C 0.214 175.170 174.900 0.093 0.000 1.020 23 G CA 0.626 45.778 45.100 0.086 0.000 1.026 23 G HN 0.579 nan 8.290 nan 0.000 0.512 24 D N -1.914 118.543 120.400 0.095 0.000 2.363 24 D HA 0.400 5.040 4.640 0.001 0.000 0.214 24 D C 1.784 178.158 176.300 0.124 0.000 1.093 24 D CA 0.454 54.506 54.000 0.087 0.000 0.837 24 D CB -0.055 40.780 40.800 0.059 0.000 0.948 24 D HN 1.375 nan 8.370 nan 0.000 0.507 25 G N -0.199 108.732 108.800 0.218 0.000 2.195 25 G HA2 -0.215 3.745 3.960 0.001 0.000 0.246 25 G HA3 -0.215 3.745 3.960 0.001 0.000 0.246 25 G C 0.384 175.511 174.900 0.379 0.000 0.984 25 G CA 0.392 45.657 45.100 0.276 0.000 0.633 25 G HN 0.937 nan 8.290 nan 0.000 0.525 26 T N -1.371 113.337 114.554 0.258 0.000 2.909 26 T HA 0.741 5.091 4.350 0.001 0.000 0.299 26 T C -0.444 174.253 174.700 -0.006 0.000 1.073 26 T CA -0.839 61.366 62.100 0.176 0.000 0.999 26 T CB 2.528 71.459 68.868 0.105 0.000 1.098 26 T HN 0.602 nan 8.240 nan 0.000 0.477 27 I N 3.084 123.594 120.570 -0.101 0.000 2.354 27 I HA 0.414 4.585 4.170 0.001 0.000 0.292 27 I C 0.887 176.957 176.117 -0.078 0.000 0.989 27 I CA -0.756 60.436 61.300 -0.180 0.000 1.188 27 I CB 1.869 39.672 38.000 -0.329 0.000 1.342 27 I HN 0.925 nan 8.210 nan 0.000 0.457 28 T N -0.227 114.298 114.554 -0.048 0.000 2.927 28 T HA 0.165 4.515 4.350 0.001 0.000 0.281 28 T C 1.332 176.021 174.700 -0.019 0.000 0.998 28 T CA -0.158 61.928 62.100 -0.022 0.000 1.019 28 T CB 1.605 70.469 68.868 -0.007 0.000 1.061 28 T HN 0.764 nan 8.240 nan 0.000 0.518 29 T N -0.994 113.553 114.554 -0.012 0.000 2.803 29 T HA -0.199 4.151 4.350 0.001 0.000 0.269 29 T C 1.799 176.503 174.700 0.006 0.000 1.052 29 T CA 1.403 63.498 62.100 -0.008 0.000 1.136 29 T CB -0.492 68.373 68.868 -0.005 0.000 0.864 29 T HN 0.605 nan 8.240 nan 0.000 0.467 30 K N 1.388 121.792 120.400 0.007 0.000 2.057 30 K HA -0.021 4.299 4.320 0.001 0.000 0.206 30 K C 2.286 178.901 176.600 0.025 0.000 1.050 30 K CA 1.723 58.017 56.287 0.013 0.000 0.935 30 K CB -0.489 32.017 32.500 0.009 0.000 0.715 30 K HN 0.625 nan 8.250 nan 0.000 0.439 31 E N 0.059 120.273 120.200 0.025 0.000 2.106 31 E HA -0.108 4.242 4.350 0.001 0.000 0.192 31 E C 2.028 178.701 176.600 0.122 0.000 0.984 31 E CA 0.883 57.313 56.400 0.050 0.000 0.806 31 E CB -0.099 29.618 29.700 0.029 0.000 0.750 31 E HN 0.211 nan 8.360 nan 0.000 0.458 32 L N 0.436 121.717 121.223 0.096 0.000 2.012 32 L HA -0.188 4.153 4.340 0.001 0.000 0.210 32 L C 2.514 179.479 176.870 0.158 0.000 1.073 32 L CA 1.467 56.392 54.840 0.141 0.000 0.748 32 L CB -0.687 41.377 42.059 0.009 0.000 0.891 32 L HN 0.277 nan 8.230 nan 0.000 0.431 33 G N -1.083 107.767 108.800 0.082 0.000 2.446 33 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 33 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 33 G C 1.482 176.418 174.900 0.060 0.000 1.168 33 G CA 1.322 46.459 45.100 0.062 0.000 0.771 33 G HN 0.375 nan 8.290 nan 0.000 0.551 34 T N 1.047 115.633 114.554 0.053 0.000 2.652 34 T HA -0.154 4.197 4.350 0.001 0.000 0.267 34 T C 2.481 177.192 174.700 0.019 0.000 1.039 34 T CA 1.471 63.588 62.100 0.028 0.000 1.153 34 T CB -0.512 68.366 68.868 0.017 0.000 0.863 34 T HN 0.069 nan 8.240 nan 0.000 0.428 35 V N 1.076 121.013 119.914 0.038 0.000 2.343 35 V HA -0.165 3.955 4.120 0.001 0.000 0.247 35 V C 2.532 178.634 176.094 0.014 0.000 1.051 35 V CA 1.760 64.033 62.300 -0.045 0.000 1.036 35 V CB -0.666 31.017 31.823 -0.235 0.000 0.654 35 V HN 0.334 nan 8.190 nan 0.000 0.451 36 M N -0.545 119.121 119.600 0.111 0.000 2.080 36 M HA -0.194 4.287 4.480 0.001 0.000 0.260 36 M C 2.356 178.683 176.300 0.044 0.000 1.068 36 M CA 1.973 57.332 55.300 0.097 0.000 1.109 36 M CB -0.345 32.320 32.600 0.108 0.000 1.342 36 M HN 0.131 nan 8.290 nan 0.000 0.405 37 R N -1.121 119.399 120.500 0.033 0.000 2.073 37 R HA -0.104 4.236 4.340 0.001 0.000 0.234 37 R C 2.152 178.454 176.300 0.004 0.000 1.134 37 R CA 1.884 57.994 56.100 0.016 0.000 0.952 37 R CB -0.559 29.749 30.300 0.013 0.000 0.850 37 R HN 0.369 nan 8.270 nan 0.000 0.433 38 S N 1.241 116.938 115.700 -0.006 0.000 2.399 38 S HA -0.077 4.394 4.470 0.001 0.000 0.231 38 S C 1.750 176.338 174.600 -0.020 0.000 1.022 38 S CA 0.916 59.104 58.200 -0.019 0.000 0.983 38 S CB -0.115 63.063 63.200 -0.037 0.000 0.803 38 S HN 0.231 nan 8.310 nan 0.000 0.480 39 L N 0.820 122.033 121.223 -0.016 0.000 2.610 39 L HA 0.155 4.495 4.340 0.001 0.000 0.232 39 L C 1.854 178.725 176.870 0.002 0.000 1.149 39 L CA 0.477 55.311 54.840 -0.010 0.000 0.872 39 L CB -0.432 41.628 42.059 0.001 0.000 0.992 39 L HN 0.557 nan 8.230 nan 0.000 0.447 40 G N -1.544 107.258 108.800 0.003 0.000 2.313 40 G HA2 -0.223 3.737 3.960 0.001 0.000 0.215 40 G HA3 -0.223 3.737 3.960 0.001 0.000 0.215 40 G C 0.394 175.299 174.900 0.009 0.000 1.023 40 G CA -0.412 44.691 45.100 0.005 0.000 0.626 40 G HN 0.345 nan 8.290 nan 0.000 0.503 41 Q N -0.180 119.630 119.800 0.017 0.000 2.407 41 Q HA 0.542 4.882 4.340 0.001 0.000 0.214 41 Q C 0.144 176.155 176.000 0.017 0.000 1.043 41 Q CA 0.231 56.045 55.803 0.019 0.000 0.983 41 Q CB 0.557 29.312 28.738 0.028 0.000 1.211 41 Q HN 0.277 nan 8.270 nan 0.000 0.564 42 N N 0.563 119.272 118.700 0.016 0.000 2.664 42 N HA 0.188 4.929 4.740 0.001 0.000 0.287 42 N C -2.587 172.931 175.510 0.014 0.000 1.869 42 N CA -1.060 51.998 53.050 0.014 0.000 0.832 42 N CB 0.545 39.037 38.487 0.009 0.000 1.293 42 N HN 0.299 nan 8.380 nan 0.000 0.498 43 P HA 0.099 nan 4.420 nan 0.000 0.269 43 P C -0.094 177.213 177.300 0.012 0.000 1.217 43 P CA -0.012 63.097 63.100 0.016 0.000 0.783 43 P CB 1.073 32.786 31.700 0.022 0.000 0.898 44 T N -0.696 113.863 114.554 0.009 0.000 2.944 44 T HA 0.125 4.476 4.350 0.001 0.000 0.284 44 T C 1.237 175.941 174.700 0.005 0.000 1.010 44 T CA -0.307 61.797 62.100 0.006 0.000 1.025 44 T CB 1.153 70.024 68.868 0.004 0.000 1.079 44 T HN 0.452 nan 8.240 nan 0.000 0.516 45 E N 2.059 122.262 120.200 0.004 0.000 2.070 45 E HA -0.109 4.241 4.350 0.001 0.000 0.197 45 E C 2.072 178.672 176.600 0.000 0.000 1.004 45 E CA 2.216 58.617 56.400 0.003 0.000 0.805 45 E CB -0.617 29.084 29.700 0.003 0.000 0.744 45 E HN 0.706 nan 8.360 nan 0.000 0.451 46 A N 0.117 122.937 122.820 -0.000 0.000 2.015 46 A HA -0.160 4.161 4.320 0.001 0.000 0.219 46 A C 2.034 179.616 177.584 -0.003 0.000 1.163 46 A CA 1.579 53.614 52.037 -0.002 0.000 0.646 46 A CB -0.483 18.516 19.000 -0.002 0.000 0.806 46 A HN 0.328 nan 8.150 nan 0.000 0.448 47 E N -0.336 119.863 120.200 -0.002 0.000 2.150 47 E HA -0.094 4.256 4.350 0.001 0.000 0.193 47 E C 1.856 178.453 176.600 -0.006 0.000 0.985 47 E CA 0.883 57.282 56.400 -0.003 0.000 0.814 47 E CB -0.170 29.531 29.700 0.001 0.000 0.752 47 E HN 0.663 nan 8.360 nan 0.000 0.466 48 L N 0.520 121.741 121.223 -0.004 0.000 2.007 48 L HA -0.200 4.140 4.340 0.001 0.000 0.205 48 L C 2.601 179.461 176.870 -0.016 0.000 1.073 48 L CA 0.784 55.619 54.840 -0.008 0.000 0.744 48 L CB -0.515 41.543 42.059 -0.002 0.000 0.898 48 L HN 0.086 nan 8.230 nan 0.000 0.435 49 Q N 0.338 120.131 119.800 -0.011 0.000 2.118 49 Q HA -0.290 4.050 4.340 0.001 0.000 0.211 49 Q C 1.882 177.873 176.000 -0.015 0.000 0.998 49 Q CA 2.142 57.938 55.803 -0.012 0.000 0.872 49 Q CB -0.628 28.105 28.738 -0.007 0.000 0.925 49 Q HN 0.499 nan 8.270 nan 0.000 0.414 50 D N -0.431 119.960 120.400 -0.014 0.000 2.178 50 D HA -0.105 4.536 4.640 0.001 0.000 0.201 50 D C 1.927 178.213 176.300 -0.024 0.000 0.980 50 D CA 0.911 54.901 54.000 -0.017 0.000 0.842 50 D CB -0.123 40.669 40.800 -0.014 0.000 0.948 50 D HN 0.237 nan 8.370 nan 0.000 0.472 51 M N -0.431 119.151 119.600 -0.029 0.000 2.117 51 M HA -0.091 4.390 4.480 0.001 0.000 0.262 51 M C 2.008 178.277 176.300 -0.051 0.000 1.065 51 M CA 1.087 56.360 55.300 -0.044 0.000 1.114 51 M CB -0.073 32.496 32.600 -0.053 0.000 1.361 51 M HN 0.055 nan 8.290 nan 0.000 0.408 52 I N 0.239 120.783 120.570 -0.043 0.000 2.233 52 I HA -0.273 3.898 4.170 0.001 0.000 0.243 52 I C 1.853 177.954 176.117 -0.026 0.000 1.093 52 I CA 0.957 62.235 61.300 -0.037 0.000 1.380 52 I CB -0.627 37.356 38.000 -0.029 0.000 1.067 52 I HN 0.327 nan 8.210 nan 0.000 0.413 53 N N 0.825 119.513 118.700 -0.021 0.000 2.364 53 N HA -0.220 4.520 4.740 0.001 0.000 0.183 53 N C 1.647 177.145 175.510 -0.019 0.000 1.022 53 N CA 0.886 53.926 53.050 -0.016 0.000 0.883 53 N CB -0.398 38.081 38.487 -0.012 0.000 0.965 53 N HN 0.462 nan 8.380 nan 0.000 0.438 54 E N 1.135 121.319 120.200 -0.026 0.000 2.409 54 E HA -0.088 4.263 4.350 0.001 0.000 0.198 54 E C 0.837 177.417 176.600 -0.033 0.000 1.024 54 E CA 0.735 57.117 56.400 -0.030 0.000 0.861 54 E CB 0.346 30.024 29.700 -0.036 0.000 0.788 54 E HN 0.279 nan 8.360 nan 0.000 0.521 55 V N -2.530 117.365 119.914 -0.032 0.000 3.432 55 V HA 0.185 4.305 4.120 0.001 0.000 0.290 55 V C 0.199 176.285 176.094 -0.012 0.000 1.591 55 V CA -0.229 62.053 62.300 -0.030 0.000 1.069 55 V CB 0.522 32.316 31.823 -0.049 0.000 0.892 55 V HN -0.086 nan 8.190 nan 0.000 0.436 56 D N 2.174 122.569 120.400 -0.008 0.000 2.600 56 D HA 0.457 5.098 4.640 0.001 0.000 0.226 56 D C 1.518 177.820 176.300 0.004 0.000 1.119 56 D CA 0.812 54.814 54.000 0.003 0.000 1.051 56 D CB 0.993 41.793 40.800 0.001 0.000 1.106 56 D HN 0.476 nan 8.370 nan 0.000 0.491 57 A N 3.051 125.875 122.820 0.007 0.000 1.873 57 A HA -0.269 4.051 4.320 0.001 0.000 0.218 57 A C 1.764 179.353 177.584 0.007 0.000 1.193 57 A CA 2.068 54.108 52.037 0.005 0.000 0.629 57 A CB -0.396 18.608 19.000 0.007 0.000 0.826 57 A HN 0.581 nan 8.150 nan 0.000 0.447 58 D N -1.926 118.482 120.400 0.013 0.000 2.347 58 D HA 0.280 4.920 4.640 0.001 0.000 0.215 58 D C 1.104 177.411 176.300 0.011 0.000 0.976 58 D CA 0.845 54.852 54.000 0.013 0.000 0.884 58 D CB -0.828 39.983 40.800 0.018 0.000 0.915 58 D HN 0.948 nan 8.370 nan 0.000 0.526 59 G N 1.414 110.220 108.800 0.010 0.000 2.359 59 G HA2 -0.329 3.631 3.960 0.001 0.000 0.298 59 G HA3 -0.329 3.631 3.960 0.001 0.000 0.298 59 G C 0.413 175.318 174.900 0.009 0.000 1.030 59 G CA 0.482 45.587 45.100 0.007 0.000 1.149 59 G HN 0.623 nan 8.290 nan 0.000 0.512 60 N N -0.577 118.131 118.700 0.014 0.000 2.205 60 N HA 0.399 5.139 4.740 0.001 0.000 0.201 60 N C 1.696 177.214 175.510 0.013 0.000 1.128 60 N CA 0.746 53.805 53.050 0.015 0.000 0.867 60 N CB 0.293 38.792 38.487 0.021 0.000 0.996 60 N HN 1.575 nan 8.380 nan 0.000 0.503 61 G N -0.729 108.077 108.800 0.010 0.000 2.199 61 G HA2 -0.282 3.678 3.960 0.001 0.000 0.254 61 G HA3 -0.282 3.678 3.960 0.001 0.000 0.254 61 G C 0.188 175.092 174.900 0.006 0.000 0.982 61 G CA 0.746 45.850 45.100 0.006 0.000 0.632 61 G HN 0.918 nan 8.290 nan 0.000 0.529 62 T N -1.661 112.901 114.554 0.013 0.000 2.888 62 T HA 0.790 5.141 4.350 0.001 0.000 0.288 62 T C -0.304 174.413 174.700 0.028 0.000 1.063 62 T CA -0.820 61.289 62.100 0.014 0.000 1.010 62 T CB 2.500 71.384 68.868 0.026 0.000 1.214 62 T HN 0.623 nan 8.240 nan 0.000 0.533 63 I N 2.194 122.783 120.570 0.032 0.000 2.433 63 I HA 0.414 4.585 4.170 0.001 0.000 0.292 63 I C -0.528 175.699 176.117 0.184 0.000 1.001 63 I CA -0.935 60.412 61.300 0.078 0.000 1.119 63 I CB 1.738 39.766 38.000 0.047 0.000 1.289 63 I HN 0.834 nan 8.210 nan 0.000 0.438 64 D N 4.354 124.891 120.400 0.229 0.000 2.478 64 D HA 0.172 4.813 4.640 0.001 0.000 0.263 64 D C 0.812 177.352 176.300 0.399 0.000 1.153 64 D CA -0.531 53.656 54.000 0.312 0.000 1.038 64 D CB 0.705 41.609 40.800 0.173 0.000 1.120 64 D HN 0.391 nan 8.370 nan 0.000 0.564 65 F N 0.549 120.499 119.950 0.001 0.000 2.043 65 F HA -0.074 4.453 4.527 0.000 0.000 0.297 65 F C -0.711 175.121 175.800 0.054 0.000 1.121 65 F CA 2.077 59.956 58.000 -0.202 0.000 1.199 65 F CB -0.986 37.722 39.000 -0.487 0.000 0.968 65 F HN 0.330 nan 8.300 nan 0.000 0.478 66 P HA -0.208 nan 4.420 nan 0.000 0.216 66 P C 1.035 178.368 177.300 0.056 0.000 1.150 66 P CA 2.005 65.178 63.100 0.121 0.000 0.837 66 P CB -0.196 31.560 31.700 0.093 0.000 0.786 67 E N -1.163 119.090 120.200 0.090 0.000 2.106 67 E HA -0.155 4.195 4.350 0.001 0.000 0.192 67 E C 1.939 178.568 176.600 0.048 0.000 0.984 67 E CA 0.661 57.095 56.400 0.055 0.000 0.806 67 E CB -0.628 29.114 29.700 0.070 0.000 0.750 67 E HN 0.186 nan 8.360 nan 0.000 0.458 68 F N 1.136 121.053 119.950 -0.056 0.000 2.134 68 F HA -0.204 4.324 4.527 0.001 0.000 0.299 68 F C 1.925 177.627 175.800 -0.163 0.000 1.097 68 F CA 0.936 58.876 58.000 -0.101 0.000 1.264 68 F CB -0.124 38.882 39.000 0.009 0.000 1.001 68 F HN -0.033 nan 8.300 nan 0.000 0.479 69 L N 0.301 121.436 121.223 -0.147 0.000 2.043 69 L HA -0.249 4.092 4.340 0.001 0.000 0.212 69 L C 2.481 179.196 176.870 -0.258 0.000 1.075 69 L CA 2.371 57.033 54.840 -0.296 0.000 0.752 69 L CB -1.416 40.489 42.059 -0.258 0.000 0.891 69 L HN 0.187 nan 8.230 nan 0.000 0.432 70 T N -1.123 113.330 114.554 -0.169 0.000 2.674 70 T HA -0.294 4.057 4.350 0.001 0.000 0.265 70 T C 1.889 176.487 174.700 -0.170 0.000 1.039 70 T CA 1.782 63.801 62.100 -0.134 0.000 1.150 70 T CB -0.282 68.537 68.868 -0.082 0.000 0.864 70 T HN 0.321 nan 8.240 nan 0.000 0.427 71 M N 0.345 119.813 119.600 -0.219 0.000 2.082 71 M HA -0.152 4.328 4.480 0.001 0.000 0.258 71 M C 2.168 178.286 176.300 -0.303 0.000 1.069 71 M CA 1.736 56.879 55.300 -0.260 0.000 1.102 71 M CB -0.228 32.172 32.600 -0.333 0.000 1.336 71 M HN 0.135 nan 8.290 nan 0.000 0.404 72 M N 0.188 119.523 119.600 -0.442 0.000 2.080 72 M HA -0.171 4.310 4.480 0.001 0.000 0.260 72 M C 2.437 178.654 176.300 -0.138 0.000 1.068 72 M CA 2.085 57.194 55.300 -0.319 0.000 1.109 72 M CB -1.725 30.688 32.600 -0.311 0.000 1.342 72 M HN 0.509 nan 8.290 nan 0.000 0.405 73 A N -0.568 122.174 122.820 -0.130 0.000 1.933 73 A HA -0.186 4.134 4.320 0.001 0.000 0.218 73 A C 2.290 179.842 177.584 -0.055 0.000 1.175 73 A CA 1.741 53.739 52.037 -0.065 0.000 0.628 73 A CB -0.491 18.465 19.000 -0.073 0.000 0.814 73 A HN 0.334 nan 8.150 nan 0.000 0.444 74 R N 0.079 120.533 120.500 -0.078 0.000 2.070 74 R HA -0.037 4.304 4.340 0.001 0.000 0.232 74 R C 2.211 178.482 176.300 -0.048 0.000 1.138 74 R CA 1.675 57.739 56.100 -0.060 0.000 0.936 74 R CB -0.275 29.982 30.300 -0.072 0.000 0.839 74 R HN 0.359 nan 8.270 nan 0.000 0.429 75 K N 0.004 120.365 120.400 -0.065 0.000 2.063 75 K HA -0.148 4.172 4.320 0.001 0.000 0.208 75 K C 2.147 178.737 176.600 -0.017 0.000 1.048 75 K CA 1.616 57.877 56.287 -0.042 0.000 0.928 75 K CB -0.252 32.213 32.500 -0.057 0.000 0.713 75 K HN 0.288 nan 8.250 nan 0.000 0.442 76 M N 0.617 120.209 119.600 -0.014 0.000 2.080 76 M HA -0.200 4.280 4.480 0.001 0.000 0.260 76 M C 2.376 178.685 176.300 0.014 0.000 1.068 76 M CA 1.607 56.915 55.300 0.012 0.000 1.109 76 M CB -0.251 32.367 32.600 0.031 0.000 1.342 76 M HN 0.066 nan 8.290 nan 0.000 0.405 77 K N 0.236 120.639 120.400 0.005 0.000 2.057 77 K HA -0.195 4.125 4.320 0.001 0.000 0.207 77 K C 1.355 177.959 176.600 0.008 0.000 1.049 77 K CA 1.791 58.082 56.287 0.007 0.000 0.931 77 K CB 0.004 32.503 32.500 -0.002 0.000 0.714 77 K HN 0.214 nan 8.250 nan 0.000 0.440 78 D N 0.011 120.412 120.400 0.002 0.000 2.084 78 D HA -0.121 4.519 4.640 0.001 0.000 0.194 78 D C 1.863 178.174 176.300 0.018 0.000 0.990 78 D CA 1.633 55.636 54.000 0.005 0.000 0.826 78 D CB -0.622 40.177 40.800 -0.002 0.000 0.971 78 D HN 0.240 nan 8.370 nan 0.000 0.453 79 T N 1.266 115.831 114.554 0.019 0.000 2.665 79 T HA -0.159 4.191 4.350 0.001 0.000 0.268 79 T C 1.318 176.040 174.700 0.037 0.000 1.035 79 T CA 1.516 63.633 62.100 0.028 0.000 1.151 79 T CB -0.344 68.540 68.868 0.027 0.000 0.862 79 T HN 0.070 nan 8.240 nan 0.000 0.438 80 D N 0.524 120.944 120.400 0.034 0.000 2.144 80 D HA -0.054 4.586 4.640 0.001 0.000 0.199 80 D C 2.366 178.694 176.300 0.047 0.000 0.984 80 D CA 1.005 55.029 54.000 0.041 0.000 0.834 80 D CB -0.503 40.319 40.800 0.036 0.000 0.955 80 D HN 0.323 nan 8.370 nan 0.000 0.465 81 S N 0.339 116.062 115.700 0.038 0.000 2.348 81 S HA -0.227 4.244 4.470 0.001 0.000 0.221 81 S C 1.920 176.554 174.600 0.057 0.000 1.033 81 S CA 1.801 60.024 58.200 0.038 0.000 1.010 81 S CB -0.196 63.015 63.200 0.019 0.000 0.891 81 S HN 0.322 nan 8.310 nan 0.000 0.442 82 E N 0.366 120.601 120.200 0.058 0.000 2.118 82 E HA -0.211 4.140 4.350 0.001 0.000 0.195 82 E C 1.971 178.641 176.600 0.118 0.000 0.992 82 E CA 1.588 58.041 56.400 0.087 0.000 0.804 82 E CB -0.253 29.492 29.700 0.076 0.000 0.741 82 E HN 0.699 nan 8.360 nan 0.000 0.458 83 E N 0.191 120.448 120.200 0.094 0.000 2.046 83 E HA -0.169 4.181 4.350 0.001 0.000 0.190 83 E C 2.149 178.822 176.600 0.123 0.000 0.982 83 E CA 1.139 57.599 56.400 0.101 0.000 0.800 83 E CB -0.016 29.729 29.700 0.074 0.000 0.756 83 E HN 0.388 nan 8.360 nan 0.000 0.449 84 E N 0.628 120.895 120.200 0.112 0.000 2.085 84 E HA -0.187 4.164 4.350 0.001 0.000 0.194 84 E C 2.144 178.854 176.600 0.182 0.000 0.994 84 E CA 0.852 57.328 56.400 0.126 0.000 0.801 84 E CB -0.083 29.677 29.700 0.100 0.000 0.743 84 E HN 0.261 nan 8.360 nan 0.000 0.453 85 I N 0.579 121.264 120.570 0.192 0.000 2.315 85 I HA -0.254 3.917 4.170 0.001 0.000 0.248 85 I C 2.717 179.098 176.117 0.440 0.000 1.117 85 I CA 0.880 62.352 61.300 0.287 0.000 1.404 85 I CB -0.164 37.926 38.000 0.149 0.000 1.071 85 I HN 0.034 nan 8.210 nan 0.000 0.419 86 R N 0.671 121.382 120.500 0.353 0.000 2.081 86 R HA -0.226 4.115 4.340 0.001 0.000 0.235 86 R C 2.206 178.706 176.300 0.333 0.000 1.131 86 R CA 1.719 58.063 56.100 0.407 0.000 0.960 86 R CB -0.059 30.400 30.300 0.266 0.000 0.856 86 R HN 0.214 nan 8.270 nan 0.000 0.436 87 E N 0.023 120.366 120.200 0.238 0.000 2.106 87 E HA -0.118 4.233 4.350 0.001 0.000 0.192 87 E C 1.665 178.366 176.600 0.169 0.000 0.984 87 E CA 1.455 57.958 56.400 0.170 0.000 0.806 87 E CB -0.085 29.691 29.700 0.127 0.000 0.750 87 E HN 0.418 nan 8.360 nan 0.000 0.458 88 A N -0.086 122.884 122.820 0.249 0.000 1.902 88 A HA -0.160 4.160 4.320 0.001 0.000 0.217 88 A C 2.141 179.859 177.584 0.223 0.000 1.181 88 A CA 1.387 53.584 52.037 0.266 0.000 0.623 88 A CB -0.920 18.379 19.000 0.498 0.000 0.818 88 A HN 0.483 nan 8.150 nan 0.000 0.443 89 F N 0.381 120.333 119.950 0.003 0.000 2.134 89 F HA -0.143 4.384 4.527 0.001 0.000 0.299 89 F C 2.355 178.092 175.800 -0.106 0.000 1.097 89 F CA 1.962 59.742 58.000 -0.367 0.000 1.264 89 F CB -0.155 38.644 39.000 -0.336 0.000 1.001 89 F HN 0.176 nan 8.300 nan 0.000 0.479 90 R N -0.019 120.586 120.500 0.175 0.000 2.120 90 R HA -0.120 4.221 4.340 0.001 0.000 0.234 90 R C 1.976 178.223 176.300 -0.088 0.000 1.123 90 R CA 1.590 57.728 56.100 0.063 0.000 0.975 90 R CB -0.392 29.973 30.300 0.108 0.000 0.866 90 R HN 0.319 nan 8.270 nan 0.000 0.446 91 V N 0.323 120.158 119.914 -0.132 0.000 2.453 91 V HA -0.187 3.933 4.120 0.001 0.000 0.247 91 V C 1.769 177.652 176.094 -0.352 0.000 1.048 91 V CA 1.524 63.672 62.300 -0.253 0.000 1.049 91 V CB -0.473 31.144 31.823 -0.343 0.000 0.672 91 V HN 0.212 nan 8.190 nan 0.000 0.457 92 F N -0.176 119.637 119.950 -0.228 0.000 2.234 92 F HA 0.069 4.597 4.527 0.001 0.000 0.296 92 F C 1.418 177.034 175.800 -0.308 0.000 1.089 92 F CA 0.760 58.609 58.000 -0.252 0.000 1.343 92 F CB -0.132 38.677 39.000 -0.319 0.000 1.040 92 F HN 0.106 nan 8.300 nan 0.000 0.498 93 D N 0.963 121.172 120.400 -0.319 0.000 2.545 93 D HA 0.000 4.641 4.640 0.001 0.000 0.227 93 D C 1.275 177.488 176.300 -0.146 0.000 1.150 93 D CA 0.190 53.996 54.000 -0.325 0.000 1.046 93 D CB 0.134 40.597 40.800 -0.561 0.000 1.098 93 D HN -0.014 nan 8.370 nan 0.000 0.502 94 K N 1.465 121.818 120.400 -0.078 0.000 2.009 94 K HA -0.180 4.141 4.320 0.001 0.000 0.210 94 K C 1.227 177.806 176.600 -0.035 0.000 1.049 94 K CA 1.589 57.849 56.287 -0.045 0.000 0.929 94 K CB -0.200 32.284 32.500 -0.026 0.000 0.714 94 K HN 0.486 nan 8.250 nan 0.000 0.440 95 D N -0.785 119.597 120.400 -0.029 0.000 2.363 95 D HA -0.003 4.637 4.640 0.001 0.000 0.220 95 D C 0.827 177.130 176.300 0.006 0.000 0.994 95 D CA 0.751 54.745 54.000 -0.011 0.000 0.890 95 D CB -0.333 40.465 40.800 -0.004 0.000 0.906 95 D HN 0.269 nan 8.370 nan 0.000 0.530 96 G N 1.238 110.037 108.800 -0.001 0.000 2.338 96 G HA2 -0.362 3.598 3.960 0.001 0.000 0.296 96 G HA3 -0.362 3.598 3.960 0.001 0.000 0.296 96 G C 0.388 175.328 174.900 0.067 0.000 1.040 96 G CA 0.474 45.590 45.100 0.027 0.000 1.004 96 G HN 0.742 nan 8.290 nan 0.000 0.509 97 N N -0.650 118.110 118.700 0.099 0.000 2.205 97 N HA 0.364 5.104 4.740 0.001 0.000 0.201 97 N C 1.556 177.210 175.510 0.240 0.000 1.128 97 N CA 0.219 53.364 53.050 0.159 0.000 0.867 97 N CB 0.521 39.109 38.487 0.168 0.000 0.996 97 N HN 1.355 nan 8.380 nan 0.000 0.503 98 G N -0.153 108.769 108.800 0.204 0.000 2.141 98 G HA2 -0.276 3.685 3.960 0.001 0.000 0.242 98 G HA3 -0.276 3.685 3.960 0.001 0.000 0.242 98 G C -0.637 174.228 174.900 -0.057 0.000 0.982 98 G CA 0.204 45.395 45.100 0.151 0.000 0.662 98 G HN 0.430 nan 8.290 nan 0.000 0.527 99 Y N -1.219 119.213 120.300 0.220 0.000 2.609 99 Y HA 0.742 5.292 4.550 0.001 0.000 0.342 99 Y C 0.318 176.220 175.900 0.003 0.000 1.058 99 Y CA -1.208 56.987 58.100 0.157 0.000 1.055 99 Y CB 1.740 40.253 38.460 0.089 0.000 1.292 99 Y HN 0.063 nan 8.280 nan 0.000 0.476 100 I N 2.234 122.891 120.570 0.144 0.000 2.468 100 I HA 0.289 4.459 4.170 0.001 0.000 0.284 100 I C -0.564 175.586 176.117 0.055 0.000 1.038 100 I CA -0.548 60.745 61.300 -0.012 0.000 1.083 100 I CB 1.489 39.406 38.000 -0.138 0.000 1.223 100 I HN 0.641 nan 8.210 nan 0.000 0.443 101 S N 4.230 119.954 115.700 0.040 0.000 2.669 101 S HA 0.519 4.990 4.470 0.001 0.000 0.270 101 S C 1.263 175.874 174.600 0.018 0.000 1.225 101 S CA -0.131 58.089 58.200 0.033 0.000 0.991 101 S CB 1.862 65.073 63.200 0.019 0.000 0.987 101 S HN 0.673 nan 8.310 nan 0.000 0.552 102 A N 0.936 123.765 122.820 0.015 0.000 1.972 102 A HA 0.158 4.479 4.320 0.001 0.000 0.219 102 A C 2.295 179.893 177.584 0.023 0.000 1.169 102 A CA 1.693 53.738 52.037 0.013 0.000 0.635 102 A CB -1.655 17.352 19.000 0.011 0.000 0.810 102 A HN 1.239 nan 8.150 nan 0.000 0.446 103 A N 0.097 122.929 122.820 0.021 0.000 1.841 103 A HA -0.212 4.109 4.320 0.001 0.000 0.216 103 A C 1.898 179.518 177.584 0.059 0.000 1.199 103 A CA 1.707 53.759 52.037 0.025 0.000 0.621 103 A CB -0.766 18.231 19.000 -0.004 0.000 0.835 103 A HN 0.604 nan 8.150 nan 0.000 0.445 104 E N -0.774 119.456 120.200 0.049 0.000 2.065 104 E HA -0.261 4.089 4.350 0.001 0.000 0.201 104 E C 1.985 178.702 176.600 0.195 0.000 1.016 104 E CA 1.469 57.930 56.400 0.102 0.000 0.818 104 E CB -0.388 29.345 29.700 0.054 0.000 0.749 104 E HN 0.486 nan 8.360 nan 0.000 0.453 105 L N 1.325 122.614 121.223 0.112 0.000 2.043 105 L HA -0.239 4.101 4.340 0.001 0.000 0.212 105 L C 2.509 179.461 176.870 0.138 0.000 1.075 105 L CA 1.914 56.795 54.840 0.070 0.000 0.752 105 L CB -0.268 41.742 42.059 -0.083 0.000 0.891 105 L HN -0.018 nan 8.230 nan 0.000 0.432 106 R N -1.997 118.569 120.500 0.109 0.000 2.075 106 R HA -0.231 4.110 4.340 0.001 0.000 0.232 106 R C 2.386 178.774 176.300 0.146 0.000 1.126 106 R CA 1.538 57.701 56.100 0.104 0.000 0.963 106 R CB -0.512 29.833 30.300 0.075 0.000 0.858 106 R HN 0.550 nan 8.270 nan 0.000 0.435 107 H N 0.332 119.439 119.070 0.061 0.000 2.254 107 H HA -0.127 4.429 4.556 0.001 0.000 0.294 107 H C 1.917 177.277 175.328 0.054 0.000 1.071 107 H CA 2.720 58.795 56.048 0.045 0.000 1.228 107 H CB -0.486 29.294 29.762 0.031 0.000 1.358 107 H HN 0.044 nan 8.280 nan 0.000 0.495 108 V N 0.456 120.440 119.914 0.118 0.000 2.332 108 V HA -0.311 3.809 4.120 0.001 0.000 0.248 108 V C 2.570 178.691 176.094 0.044 0.000 1.055 108 V CA 1.993 64.294 62.300 0.001 0.000 1.038 108 V CB -0.534 31.279 31.823 -0.016 0.000 0.651 108 V HN 0.478 nan 8.190 nan 0.000 0.450 109 M N -0.617 119.094 119.600 0.185 0.000 2.229 109 M HA -0.105 4.375 4.480 0.001 0.000 0.264 109 M C 2.193 178.517 176.300 0.040 0.000 1.063 109 M CA 1.713 57.096 55.300 0.139 0.000 1.114 109 M CB -1.568 31.121 32.600 0.150 0.000 1.387 109 M HN 0.405 nan 8.290 nan 0.000 0.420 110 T N 0.391 114.951 114.554 0.011 0.000 2.732 110 T HA -0.074 4.276 4.350 0.001 0.000 0.261 110 T C 1.703 176.364 174.700 -0.064 0.000 1.040 110 T CA 1.442 63.530 62.100 -0.020 0.000 1.145 110 T CB -0.374 68.484 68.868 -0.017 0.000 0.866 110 T HN 0.441 nan 8.240 nan 0.000 0.427 111 N N 0.635 119.253 118.700 -0.136 0.000 2.060 111 N HA -0.113 4.627 4.740 0.001 0.000 0.195 111 N C 1.777 177.218 175.510 -0.114 0.000 1.028 111 N CA 1.121 54.069 53.050 -0.170 0.000 0.861 111 N CB -0.295 38.017 38.487 -0.292 0.000 1.029 111 N HN 0.275 nan 8.380 nan 0.000 0.428 112 L N -1.561 119.604 121.223 -0.096 0.000 1.961 112 L HA -0.045 4.295 4.340 0.001 0.000 0.210 112 L C 1.639 178.478 176.870 -0.052 0.000 1.072 112 L CA 1.413 56.206 54.840 -0.077 0.000 0.749 112 L CB -0.303 41.719 42.059 -0.062 0.000 0.889 112 L HN 0.428 nan 8.230 nan 0.000 0.432 113 G N -1.287 107.495 108.800 -0.030 0.000 3.268 113 G HA2 -0.064 3.896 3.960 0.001 0.000 0.220 113 G HA3 -0.064 3.896 3.960 0.001 0.000 0.220 113 G C -0.391 174.506 174.900 -0.004 0.000 0.942 113 G CA -0.649 44.440 45.100 -0.020 0.000 0.918 113 G HN 0.144 nan 8.290 nan 0.000 0.658 114 E N 1.285 121.490 120.200 0.008 0.000 2.266 114 E HA 0.587 4.937 4.350 0.001 0.000 0.277 114 E C 1.285 177.898 176.600 0.022 0.000 1.018 114 E CA -0.456 55.958 56.400 0.023 0.000 0.840 114 E CB 1.183 30.912 29.700 0.048 0.000 1.082 114 E HN 0.236 nan 8.360 nan 0.000 0.395 115 K N 1.314 121.725 120.400 0.018 0.000 2.223 115 K HA -0.080 4.241 4.320 0.001 0.000 0.223 115 K C -0.341 176.271 176.600 0.019 0.000 0.844 115 K CA 0.541 56.837 56.287 0.015 0.000 1.014 115 K CB -0.316 32.191 32.500 0.012 0.000 0.655 115 K HN 0.337 nan 8.250 nan 0.000 0.737 116 L N 0.674 121.907 121.223 0.017 0.000 2.932 116 L HA -0.182 4.158 4.340 0.001 0.000 0.604 116 L C -0.001 176.878 176.870 0.015 0.000 1.002 116 L CA 0.608 55.458 54.840 0.016 0.000 1.316 116 L CB -2.045 40.028 42.059 0.023 0.000 1.668 116 L HN 0.715 nan 8.230 nan 0.000 0.803 117 T N -2.011 112.550 114.554 0.011 0.000 2.862 117 T HA 0.455 4.806 4.350 0.001 0.000 0.276 117 T C 1.048 175.754 174.700 0.010 0.000 0.974 117 T CA -0.391 61.715 62.100 0.010 0.000 0.966 117 T CB 1.041 69.914 68.868 0.007 0.000 1.072 117 T HN 0.419 nan 8.240 nan 0.000 0.538 118 D N 0.544 120.950 120.400 0.010 0.000 2.170 118 D HA -0.138 4.503 4.640 0.001 0.000 0.193 118 D C 1.886 178.189 176.300 0.006 0.000 1.004 118 D CA 1.594 55.599 54.000 0.009 0.000 0.860 118 D CB -0.205 40.600 40.800 0.008 0.000 0.931 118 D HN 0.699 nan 8.370 nan 0.000 0.448 119 E N 0.602 120.805 120.200 0.005 0.000 2.072 119 E HA -0.115 4.235 4.350 0.001 0.000 0.191 119 E C 2.098 178.698 176.600 0.001 0.000 0.985 119 E CA 0.860 57.261 56.400 0.003 0.000 0.801 119 E CB -0.096 29.605 29.700 0.002 0.000 0.750 119 E HN 0.442 nan 8.360 nan 0.000 0.452 120 E N 0.175 120.375 120.200 0.002 0.000 2.031 120 E HA -0.161 4.190 4.350 0.001 0.000 0.193 120 E C 2.117 178.715 176.600 -0.004 0.000 0.994 120 E CA 1.498 57.897 56.400 -0.001 0.000 0.800 120 E CB -0.155 29.545 29.700 0.001 0.000 0.752 120 E HN 0.093 nan 8.360 nan 0.000 0.447 121 V N 1.756 121.670 119.914 -0.001 0.000 2.594 121 V HA -0.233 3.888 4.120 0.001 0.000 0.253 121 V C 1.907 177.999 176.094 -0.004 0.000 1.069 121 V CA 1.958 64.255 62.300 -0.004 0.000 1.082 121 V CB -0.558 31.268 31.823 0.005 0.000 0.680 121 V HN 0.214 nan 8.190 nan 0.000 0.469 122 D N 0.580 120.979 120.400 -0.001 0.000 2.091 122 D HA -0.187 4.454 4.640 0.001 0.000 0.199 122 D C 2.253 178.553 176.300 -0.001 0.000 0.980 122 D CA 1.569 55.570 54.000 0.001 0.000 0.831 122 D CB -0.094 40.707 40.800 0.002 0.000 0.987 122 D HN 0.724 nan 8.370 nan 0.000 0.460 123 E N -0.077 120.121 120.200 -0.003 0.000 2.077 123 E HA -0.223 4.127 4.350 0.001 0.000 0.193 123 E C 2.152 178.747 176.600 -0.009 0.000 0.989 123 E CA 0.857 57.254 56.400 -0.005 0.000 0.800 123 E CB -0.359 29.337 29.700 -0.006 0.000 0.746 123 E HN 0.192 nan 8.360 nan 0.000 0.452 124 M N 0.819 120.411 119.600 -0.013 0.000 2.089 124 M HA -0.174 4.307 4.480 0.001 0.000 0.257 124 M C 2.422 178.714 176.300 -0.014 0.000 1.071 124 M CA 1.538 56.826 55.300 -0.021 0.000 1.096 124 M CB -0.581 32.000 32.600 -0.032 0.000 1.330 124 M HN 0.270 nan 8.290 nan 0.000 0.403 125 I N -1.244 119.322 120.570 -0.006 0.000 2.252 125 I HA -0.299 3.871 4.170 0.001 0.000 0.245 125 I C 2.616 178.741 176.117 0.014 0.000 1.102 125 I CA 0.974 62.280 61.300 0.010 0.000 1.385 125 I CB -0.468 37.540 38.000 0.013 0.000 1.064 125 I HN 0.328 nan 8.210 nan 0.000 0.414 126 R N 1.239 121.743 120.500 0.008 0.000 2.073 126 R HA -0.188 4.153 4.340 0.001 0.000 0.234 126 R C 2.206 178.509 176.300 0.006 0.000 1.134 126 R CA 1.564 57.669 56.100 0.008 0.000 0.952 126 R CB -0.111 30.192 30.300 0.004 0.000 0.850 126 R HN 0.274 nan 8.270 nan 0.000 0.433 127 E N 0.197 120.395 120.200 -0.002 0.000 2.070 127 E HA -0.218 4.132 4.350 0.001 0.000 0.197 127 E C 1.875 178.471 176.600 -0.007 0.000 1.004 127 E CA 1.622 58.017 56.400 -0.008 0.000 0.805 127 E CB -0.236 29.453 29.700 -0.018 0.000 0.744 127 E HN 0.544 nan 8.360 nan 0.000 0.451 128 A N 1.299 124.117 122.820 -0.003 0.000 2.016 128 A HA -0.088 4.232 4.320 0.001 0.000 0.217 128 A C 1.037 178.637 177.584 0.026 0.000 1.162 128 A CA 0.284 52.323 52.037 0.004 0.000 0.662 128 A CB -0.052 18.955 19.000 0.012 0.000 0.812 128 A HN 0.040 nan 8.150 nan 0.000 0.450 129 D N -0.020 120.401 120.400 0.035 0.000 2.346 129 D HA 0.289 4.930 4.640 0.001 0.000 0.260 129 D C 0.790 177.112 176.300 0.037 0.000 1.252 129 D CA 0.149 54.179 54.000 0.049 0.000 0.895 129 D CB 0.263 41.093 40.800 0.049 0.000 1.097 129 D HN 0.356 nan 8.370 nan 0.000 0.489 130 I N 2.064 122.659 120.570 0.041 0.000 2.947 130 I HA -0.021 4.149 4.170 0.001 0.000 0.263 130 I C 1.644 177.782 176.117 0.035 0.000 1.130 130 I CA 0.065 61.383 61.300 0.030 0.000 1.448 130 I CB -0.064 37.950 38.000 0.023 0.000 1.222 130 I HN 0.336 nan 8.210 nan 0.000 0.453 131 D N 1.444 121.873 120.400 0.050 0.000 2.350 131 D HA -0.057 4.583 4.640 0.001 0.000 0.216 131 D C 1.651 177.977 176.300 0.044 0.000 0.968 131 D CA 0.991 55.022 54.000 0.051 0.000 0.894 131 D CB -0.400 40.443 40.800 0.072 0.000 0.909 131 D HN 0.404 nan 8.370 nan 0.000 0.520 132 G N 1.263 110.089 108.800 0.044 0.000 2.143 132 G HA2 -0.319 3.641 3.960 0.001 0.000 0.248 132 G HA3 -0.319 3.641 3.960 0.001 0.000 0.248 132 G C 0.530 175.447 174.900 0.029 0.000 0.991 132 G CA 0.534 45.654 45.100 0.032 0.000 0.689 132 G HN 0.590 nan 8.290 nan 0.000 0.522 133 D N -0.065 120.360 120.400 0.041 0.000 2.338 133 D HA 0.342 4.983 4.640 0.001 0.000 0.239 133 D C 1.832 178.139 176.300 0.012 0.000 1.095 133 D CA 0.556 54.567 54.000 0.019 0.000 0.888 133 D CB -0.733 40.077 40.800 0.017 0.000 0.899 133 D HN 1.579 nan 8.370 nan 0.000 0.525 134 G N -0.590 108.227 108.800 0.028 0.000 2.184 134 G HA2 -0.310 3.650 3.960 0.001 0.000 0.264 134 G HA3 -0.310 3.650 3.960 0.001 0.000 0.264 134 G C 0.213 175.139 174.900 0.043 0.000 0.975 134 G CA 0.600 45.715 45.100 0.025 0.000 0.642 134 G HN 0.521 nan 8.290 nan 0.000 0.536 135 Q N -1.792 118.056 119.800 0.081 0.000 3.156 135 Q HA 0.741 5.082 4.340 0.001 0.000 0.301 135 Q C -0.932 175.178 176.000 0.182 0.000 1.026 135 Q CA -0.897 54.986 55.803 0.135 0.000 0.827 135 Q CB 2.462 31.309 28.738 0.181 0.000 1.490 135 Q HN 0.311 nan 8.270 nan 0.000 0.492 136 V N 2.457 122.509 119.914 0.230 0.000 2.419 136 V HA 0.207 4.328 4.120 0.001 0.000 0.287 136 V C -0.779 175.467 176.094 0.252 0.000 1.017 136 V CA -0.866 61.564 62.300 0.216 0.000 0.844 136 V CB 1.054 32.990 31.823 0.190 0.000 1.011 136 V HN 0.766 nan 8.190 nan 0.000 0.429 137 N N 2.837 121.630 118.700 0.156 0.000 2.405 137 N HA 0.206 4.947 4.740 0.001 0.000 0.269 137 N C 0.969 176.516 175.510 0.061 0.000 1.249 137 N CA -0.589 52.448 53.050 -0.021 0.000 0.974 137 N CB 0.590 38.941 38.487 -0.227 0.000 1.204 137 N HN 0.420 nan 8.380 nan 0.000 0.565 138 Y N -0.197 119.909 120.300 -0.323 0.000 2.069 138 Y HA -0.281 4.269 4.550 0.001 0.000 0.278 138 Y C 1.859 177.664 175.900 -0.158 0.000 1.175 138 Y CA 2.267 60.036 58.100 -0.552 0.000 1.134 138 Y CB -0.300 37.746 38.460 -0.690 0.000 0.965 138 Y HN 0.632 nan 8.280 nan 0.000 0.498 139 E N 0.464 120.616 120.200 -0.079 0.000 2.021 139 E HA -0.243 4.108 4.350 0.001 0.000 0.200 139 E C 2.129 178.675 176.600 -0.091 0.000 1.015 139 E CA 2.062 58.411 56.400 -0.084 0.000 0.824 139 E CB -0.493 29.201 29.700 -0.009 0.000 0.762 139 E HN 0.610 nan 8.360 nan 0.000 0.454 140 E N -0.512 119.679 120.200 -0.015 0.000 2.130 140 E HA -0.202 4.148 4.350 0.001 0.000 0.196 140 E C 1.909 178.513 176.600 0.007 0.000 0.998 140 E CA 1.112 57.518 56.400 0.009 0.000 0.806 140 E CB -0.311 29.425 29.700 0.060 0.000 0.738 140 E HN 0.240 nan 8.360 nan 0.000 0.459 141 F N 0.683 120.567 119.950 -0.110 0.000 2.046 141 F HA -0.291 4.236 4.527 0.001 0.000 0.297 141 F C 2.158 177.855 175.800 -0.172 0.000 1.123 141 F CA 1.331 59.276 58.000 -0.091 0.000 1.199 141 F CB -0.314 38.692 39.000 0.009 0.000 0.972 141 F HN -0.171 nan 8.300 nan 0.000 0.474 142 V N 0.448 120.189 119.914 -0.289 0.000 2.220 142 V HA -0.434 3.686 4.120 0.001 0.000 0.250 142 V C 2.330 178.272 176.094 -0.254 0.000 1.056 142 V CA 2.511 64.610 62.300 -0.336 0.000 1.016 142 V CB -1.018 30.598 31.823 -0.344 0.000 0.639 142 V HN 0.424 nan 8.190 nan 0.000 0.446 143 Q N -1.282 118.412 119.800 -0.177 0.000 2.197 143 Q HA -0.296 4.044 4.340 0.001 0.000 0.211 143 Q C 2.236 178.150 176.000 -0.144 0.000 0.993 143 Q CA 2.479 58.205 55.803 -0.127 0.000 0.883 143 Q CB -0.248 28.440 28.738 -0.083 0.000 0.916 143 Q HN 0.642 nan 8.270 nan 0.000 0.418 144 M N -0.898 118.590 119.600 -0.186 0.000 2.156 144 M HA -0.122 4.359 4.480 0.001 0.000 0.264 144 M C 1.380 177.538 176.300 -0.236 0.000 1.067 144 M CA 1.270 56.457 55.300 -0.189 0.000 1.131 144 M CB 0.088 32.574 32.600 -0.189 0.000 1.368 144 M HN 0.274 nan 8.290 nan 0.000 0.416 145 M N -0.197 119.189 119.600 -0.356 0.000 2.630 145 M HA -0.054 4.427 4.480 0.001 0.000 0.254 145 M C 1.385 177.574 176.300 -0.185 0.000 1.092 145 M CA 1.012 56.122 55.300 -0.317 0.000 1.087 145 M CB -1.139 31.190 32.600 -0.452 0.000 1.453 145 M HN 0.254 nan 8.290 nan 0.000 0.509 146 T N 0.069 114.528 114.554 -0.157 0.000 3.044 146 T HA 0.256 4.607 4.350 0.001 0.000 0.255 146 T C 1.119 175.772 174.700 -0.079 0.000 1.073 146 T CA 0.359 62.397 62.100 -0.104 0.000 1.125 146 T CB 0.116 68.928 68.868 -0.094 0.000 0.908 146 T HN 0.414 nan 8.240 nan 0.000 0.480 155 A N 0.923 123.738 122.820 -0.009 0.000 2.248 155 A HA 0.852 5.173 4.320 0.001 0.000 0.316 155 A C 1.099 178.677 177.584 -0.010 0.000 1.101 155 A CA 0.119 52.151 52.037 -0.008 0.000 0.875 155 A CB 0.669 19.665 19.000 -0.006 0.000 1.207 155 A HN 2.329 nan 8.150 nan 0.000 0.504 156 A N -0.664 122.150 122.820 -0.008 0.000 2.307 156 A HA 0.136 4.456 4.320 0.001 0.000 0.218 156 A C 1.885 179.463 177.584 -0.009 0.000 1.228 156 A CA 0.156 52.188 52.037 -0.009 0.000 0.857 156 A CB -0.461 18.534 19.000 -0.008 0.000 0.897 156 A HN 0.670 nan 8.150 nan 0.000 0.495 157 R N 1.198 121.693 120.500 -0.008 0.000 2.096 157 R HA -0.172 4.169 4.340 0.001 0.000 0.240 157 R C 1.537 177.830 176.300 -0.010 0.000 1.139 157 R CA 2.065 58.160 56.100 -0.007 0.000 0.952 157 R CB -0.359 29.937 30.300 -0.006 0.000 0.854 157 R HN 0.637 nan 8.270 nan 0.000 0.436 158 K N 0.245 120.635 120.400 -0.015 0.000 2.044 158 K HA -0.217 4.104 4.320 0.001 0.000 0.210 158 K C 2.025 178.610 176.600 -0.024 0.000 1.049 158 K CA 1.900 58.173 56.287 -0.023 0.000 0.927 158 K CB -0.253 32.230 32.500 -0.028 0.000 0.713 158 K HN 0.092 nan 8.250 nan 0.000 0.443 159 E N 0.928 121.116 120.200 -0.020 0.000 2.130 159 E HA -0.169 4.181 4.350 0.001 0.000 0.196 159 E C 1.785 178.378 176.600 -0.011 0.000 0.998 159 E CA 1.191 57.580 56.400 -0.018 0.000 0.806 159 E CB -0.123 29.569 29.700 -0.014 0.000 0.738 159 E HN 0.097 nan 8.360 nan 0.000 0.459 160 V N 0.569 120.480 119.914 -0.006 0.000 2.295 160 V HA -0.256 3.864 4.120 0.001 0.000 0.246 160 V C 2.386 178.484 176.094 0.007 0.000 1.049 160 V CA 1.917 64.218 62.300 0.002 0.000 1.024 160 V CB -0.469 31.356 31.823 0.004 0.000 0.648 160 V HN 0.322 nan 8.190 nan 0.000 0.447 161 I N -0.395 120.177 120.570 0.003 0.000 2.163 161 I HA -0.281 3.890 4.170 0.001 0.000 0.243 161 I C 2.794 178.917 176.117 0.010 0.000 1.085 161 I CA 1.673 62.979 61.300 0.010 0.000 1.347 161 I CB -0.525 37.471 38.000 -0.006 0.000 1.044 161 I HN 0.253 nan 8.210 nan 0.000 0.408 162 R N 0.614 121.105 120.500 -0.016 0.000 2.105 162 R HA -0.162 4.179 4.340 0.001 0.000 0.239 162 R C 2.015 178.315 176.300 -0.000 0.000 1.135 162 R CA 1.368 57.450 56.100 -0.031 0.000 0.967 162 R CB -0.558 29.709 30.300 -0.055 0.000 0.861 162 R HN 0.480 nan 8.270 nan 0.000 0.442 163 N N 0.604 119.309 118.700 0.008 0.000 2.270 163 N HA -0.095 4.646 4.740 0.001 0.000 0.181 163 N C 1.504 177.037 175.510 0.040 0.000 1.016 163 N CA 0.930 53.992 53.050 0.020 0.000 0.870 163 N CB 0.046 38.541 38.487 0.014 0.000 0.979 163 N HN 0.170 nan 8.380 nan 0.000 0.431 164 K N 1.077 121.506 120.400 0.049 0.000 2.103 164 K HA 0.053 4.374 4.320 0.001 0.000 0.204 164 K C 2.118 178.782 176.600 0.107 0.000 1.052 164 K CA 0.406 56.733 56.287 0.066 0.000 0.945 164 K CB -0.249 32.292 32.500 0.070 0.000 0.722 164 K HN 0.270 nan 8.250 nan 0.000 0.443 165 I N 0.721 121.373 120.570 0.136 0.000 2.315 165 I HA -0.238 3.932 4.170 0.001 0.000 0.248 165 I C 2.567 178.789 176.117 0.175 0.000 1.117 165 I CA 1.073 62.509 61.300 0.227 0.000 1.404 165 I CB -0.212 37.930 38.000 0.237 0.000 1.071 165 I HN 0.148 nan 8.210 nan 0.000 0.419 166 R N 0.780 121.341 120.500 0.103 0.000 2.073 166 R HA -0.127 4.213 4.340 0.001 0.000 0.234 166 R C 2.530 178.881 176.300 0.084 0.000 1.134 166 R CA 1.509 57.660 56.100 0.086 0.000 0.952 166 R CB -0.474 29.856 30.300 0.049 0.000 0.850 166 R HN 0.342 nan 8.270 nan 0.000 0.433 167 A N 1.592 124.453 122.820 0.068 0.000 1.917 167 A HA -0.208 4.112 4.320 0.001 0.000 0.219 167 A C 2.036 179.653 177.584 0.055 0.000 1.182 167 A CA 1.493 53.564 52.037 0.057 0.000 0.633 167 A CB -0.530 18.494 19.000 0.041 0.000 0.819 167 A HN 0.135 nan 8.150 nan 0.000 0.448 168 I N -0.050 120.555 120.570 0.058 0.000 2.127 168 I HA -0.220 3.951 4.170 0.001 0.000 0.241 168 I C 2.757 178.903 176.117 0.049 0.000 1.075 168 I CA 1.576 62.891 61.300 0.025 0.000 1.334 168 I CB -2.183 35.830 38.000 0.021 0.000 1.040 168 I HN 0.345 nan 8.210 nan 0.000 0.405 169 G N 0.846 109.710 108.800 0.106 0.000 2.491 169 G HA2 -0.337 3.623 3.960 0.001 0.000 0.218 169 G HA3 -0.337 3.623 3.960 0.001 0.000 0.218 169 G C 1.819 176.781 174.900 0.103 0.000 1.180 169 G CA 1.219 46.394 45.100 0.125 0.000 0.774 169 G HN 0.384 nan 8.290 nan 0.000 0.562 170 K N -0.650 119.808 120.400 0.097 0.000 2.001 170 K HA -0.147 4.173 4.320 0.001 0.000 0.214 170 K C 2.683 179.358 176.600 0.125 0.000 1.050 170 K CA 1.772 58.117 56.287 0.097 0.000 0.934 170 K CB -0.217 32.334 32.500 0.085 0.000 0.718 170 K HN 0.151 nan 8.250 nan 0.000 0.443 171 M N 0.584 120.254 119.600 0.117 0.000 2.065 171 M HA -0.137 4.343 4.480 0.001 0.000 0.259 171 M C 2.466 178.893 176.300 0.212 0.000 1.069 171 M CA 1.881 57.285 55.300 0.173 0.000 1.110 171 M CB -1.495 31.099 32.600 -0.010 0.000 1.328 171 M HN 0.347 nan 8.290 nan 0.000 0.405 172 A N -0.014 122.858 122.820 0.086 0.000 1.927 172 A HA -0.258 4.063 4.320 0.001 0.000 0.220 172 A C 2.383 180.049 177.584 0.136 0.000 1.185 172 A CA 2.393 54.479 52.037 0.081 0.000 0.639 172 A CB -0.826 18.190 19.000 0.027 0.000 0.820 172 A HN 0.524 nan 8.150 nan 0.000 0.451 173 R N -0.668 119.907 120.500 0.125 0.000 2.070 173 R HA -0.087 4.253 4.340 0.001 0.000 0.232 173 R C 1.932 178.296 176.300 0.108 0.000 1.138 173 R CA 1.859 58.021 56.100 0.104 0.000 0.936 173 R CB -0.596 29.757 30.300 0.088 0.000 0.839 173 R HN 0.242 nan 8.270 nan 0.000 0.429 174 V N 0.652 120.645 119.914 0.132 0.000 2.568 174 V HA -0.231 3.889 4.120 0.001 0.000 0.253 174 V C 1.736 177.790 176.094 -0.066 0.000 1.072 174 V CA 1.726 64.053 62.300 0.045 0.000 1.084 174 V CB -0.490 31.368 31.823 0.059 0.000 0.676 174 V HN 0.317 nan 8.190 nan 0.000 0.469 175 F N -1.097 118.855 119.950 0.004 0.000 2.664 175 F HA 0.268 4.795 4.527 0.001 0.000 0.296 175 F C 1.180 176.979 175.800 -0.001 0.000 1.125 175 F CA 0.666 58.666 58.000 -0.000 0.000 1.444 175 F CB 0.439 39.436 39.000 -0.005 0.000 1.114 175 F HN 0.092 nan 8.300 nan 0.000 0.576 176 S N 0.000 115.775 115.700 0.125 0.000 2.498 176 S HA 0.000 4.470 4.470 0.001 0.000 0.327 176 S CA 0.000 58.242 58.200 0.070 0.000 1.107 176 S CB 0.000 63.244 63.200 0.073 0.000 0.593 176 S HN 0.000 nan 8.310 nan 0.000 0.517