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 2wj8_1_E DATA FIRST_RESID 2 DATA SEQUENCE ALSKVKLNDT LNKDQLLSSS KYTIQRSTGD SIDTPNYDVQ KHINKLCGML DATA SEQUENCE LITEDANHKF TGLIGMLYAM SRLGREDTIK ILRDAGYHVK ANGVDVTTHR DATA SEQUENCE QDINGKEMKF EVLTLASLTT EIQINIEIES RKSYKKMLKE MGEVAPEYRH DATA SEQUENCE DSPDCGMIIL CIAALVITKL AAGDRSGLTA VIRRANNVLK NEMKRYKGLL DATA SEQUENCE PKDIANSFYE VFEKHPHFID VFVHFGIAQS STRGGSRVEG IFAGLFMNAY DATA SEQUENCE GAGQVMLRWG VLAKSVKNIM LGHASVQAEM EQVVEVYEYA QKLGGEAGFY DATA SEQUENCE HILNNPKASL LSLTQFPHFS SVVLGNAAGL GIMGEYRGTP RNQDLYDAAK DATA SEQUENCE AYAEQLKENG VINYSVLDLT AEEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 L N 1.633 122.856 121.223 -0.000 0.000 2.551 3 L HA -0.057 4.283 4.340 -0.000 0.000 0.228 3 L C 2.473 179.343 176.870 0.000 0.000 1.153 3 L CA 2.091 56.931 54.840 0.001 0.000 0.851 3 L CB 0.016 42.076 42.059 0.000 0.000 0.959 3 L HN 0.930 nan 8.230 nan 0.000 0.451 4 S N -1.685 114.014 115.700 -0.001 0.000 2.436 4 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 4 S C 1.854 176.453 174.600 -0.000 0.000 1.014 4 S CA 0.384 58.583 58.200 -0.002 0.000 0.950 4 S CB -0.235 62.963 63.200 -0.003 0.000 0.784 4 S HN 0.398 nan 8.310 nan 0.000 0.504 5 K N 1.064 121.464 120.400 0.001 0.000 2.296 5 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 5 K C 0.737 177.340 176.600 0.004 0.000 1.048 5 K CA 0.480 56.768 56.287 0.002 0.000 0.966 5 K CB -0.314 32.187 32.500 0.002 0.000 0.754 5 K HN 0.348 nan 8.250 nan 0.000 0.466 6 V N 4.523 124.439 119.914 0.004 0.000 2.266 6 V HA 0.007 4.127 4.120 -0.000 0.000 0.240 6 V C -0.250 175.849 176.094 0.008 0.000 1.225 6 V CA 0.185 62.489 62.300 0.006 0.000 1.237 6 V CB -1.004 30.823 31.823 0.007 0.000 1.343 6 V HN 0.184 nan 8.190 nan 0.000 0.496 7 K N 5.026 125.431 120.400 0.008 0.000 2.533 7 K HA 0.651 4.971 4.320 -0.000 0.000 0.272 7 K C -2.218 174.389 176.600 0.011 0.000 0.985 7 K CA -1.158 55.136 56.287 0.011 0.000 0.876 7 K CB 2.435 34.939 32.500 0.008 0.000 1.452 7 K HN 0.336 nan 8.250 nan 0.000 0.439 8 L N 1.685 122.917 121.223 0.014 0.000 2.639 8 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 8 L C -1.618 175.260 176.870 0.014 0.000 0.948 8 L CA -0.323 54.524 54.840 0.012 0.000 0.912 8 L CB 1.827 43.893 42.059 0.011 0.000 1.294 8 L HN 0.841 nan 8.230 nan 0.000 0.412 9 N N 3.053 121.757 118.700 0.007 0.000 2.968 9 N HA 0.085 4.825 4.740 -0.000 0.000 0.271 9 N C 0.413 175.916 175.510 -0.011 0.000 1.174 9 N CA 0.057 53.110 53.050 0.005 0.000 1.096 9 N CB 0.377 38.866 38.487 0.004 0.000 1.403 9 N HN 0.547 nan 8.380 nan 0.000 0.522 10 D N 0.434 120.831 120.400 -0.005 0.000 2.149 10 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 10 D C 1.176 177.438 176.300 -0.063 0.000 0.990 10 D CA 1.402 55.388 54.000 -0.023 0.000 0.839 10 D CB 0.180 40.975 40.800 -0.008 0.000 0.948 10 D HN 0.472 nan 8.370 nan 0.000 0.460 11 T N 1.152 115.664 114.554 -0.071 0.000 2.708 11 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 11 T C 2.141 176.649 174.700 -0.321 0.000 1.037 11 T CA 0.629 62.622 62.100 -0.178 0.000 1.146 11 T CB -0.390 68.413 68.868 -0.109 0.000 0.865 11 T HN 0.103 nan 8.240 nan 0.000 0.435 12 L N 1.177 122.283 121.223 -0.194 0.000 2.056 12 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 12 L C 2.210 179.015 176.870 -0.107 0.000 1.078 12 L CA 1.371 56.120 54.840 -0.151 0.000 0.749 12 L CB -0.388 41.649 42.059 -0.037 0.000 0.901 12 L HN 0.098 nan 8.230 nan 0.000 0.433 13 N N 0.096 118.751 118.700 -0.076 0.000 2.188 13 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 13 N C 1.730 177.205 175.510 -0.057 0.000 1.018 13 N CA 1.255 54.276 53.050 -0.048 0.000 0.858 13 N CB -0.159 38.309 38.487 -0.031 0.000 0.989 13 N HN 0.399 nan 8.380 nan 0.000 0.426 14 K N 0.585 120.933 120.400 -0.086 0.000 2.057 14 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 14 K C 1.550 178.106 176.600 -0.072 0.000 1.049 14 K CA 1.420 57.660 56.287 -0.077 0.000 0.931 14 K CB -0.151 32.294 32.500 -0.092 0.000 0.714 14 K HN 0.208 nan 8.250 nan 0.000 0.440 15 D N 0.619 120.944 120.400 -0.124 0.000 2.117 15 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 15 D C 2.110 178.420 176.300 0.016 0.000 0.987 15 D CA 1.101 55.074 54.000 -0.045 0.000 0.829 15 D CB 0.062 40.801 40.800 -0.102 0.000 0.961 15 D HN 0.071 nan 8.370 nan 0.000 0.460 16 Q N 0.033 119.831 119.800 -0.004 0.000 2.096 16 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 16 Q C 2.321 178.324 176.000 0.004 0.000 0.982 16 Q CA 1.202 57.011 55.803 0.011 0.000 0.850 16 Q CB -0.425 28.314 28.738 0.001 0.000 0.901 16 Q HN 0.480 nan 8.270 nan 0.000 0.422 17 L N 0.514 121.734 121.223 -0.006 0.000 2.046 17 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 17 L C 2.287 179.156 176.870 -0.001 0.000 1.077 17 L CA 1.513 56.349 54.840 -0.006 0.000 0.747 17 L CB -0.358 41.695 42.059 -0.009 0.000 0.896 17 L HN 0.241 nan 8.230 nan 0.000 0.432 18 L N -1.519 119.707 121.223 0.005 0.000 2.179 18 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 18 L C 2.353 179.234 176.870 0.018 0.000 1.096 18 L CA 0.954 55.800 54.840 0.011 0.000 0.779 18 L CB -0.613 41.455 42.059 0.014 0.000 0.922 18 L HN 0.192 nan 8.230 nan 0.000 0.443 19 S N -0.257 115.462 115.700 0.032 0.000 2.428 19 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 19 S C 1.515 176.123 174.600 0.013 0.000 1.014 19 S CA 1.157 59.380 58.200 0.038 0.000 0.957 19 S CB -0.087 63.150 63.200 0.062 0.000 0.784 19 S HN 0.531 nan 8.310 nan 0.000 0.499 20 S N 0.911 116.610 115.700 -0.002 0.000 2.481 20 S HA 0.352 4.822 4.470 -0.000 0.000 0.243 20 S C 0.020 174.588 174.600 -0.054 0.000 1.152 20 S CA -0.622 57.563 58.200 -0.024 0.000 1.168 20 S CB 0.272 63.459 63.200 -0.021 0.000 0.835 20 S HN 0.112 nan 8.310 nan 0.000 0.474 21 S N 1.050 116.719 115.700 -0.052 0.000 2.531 21 S HA 0.273 4.743 4.470 -0.000 0.000 0.279 21 S C 0.890 175.385 174.600 -0.176 0.000 1.305 21 S CA -0.524 57.626 58.200 -0.083 0.000 1.058 21 S CB 0.515 63.698 63.200 -0.028 0.000 0.899 21 S HN 0.601 nan 8.310 nan 0.000 0.493 22 K N 3.524 123.695 120.400 -0.381 0.000 2.365 22 K HA 0.128 4.448 4.320 -0.000 0.000 0.197 22 K C -0.518 175.669 176.600 -0.687 0.000 1.042 22 K CA 0.872 56.777 56.287 -0.638 0.000 0.987 22 K CB 0.023 31.933 32.500 -0.983 0.000 0.779 22 K HN 0.584 nan 8.250 nan 0.000 0.484 23 Y N -0.256 120.042 120.300 -0.003 0.000 2.598 23 Y HA 0.484 5.034 4.550 -0.000 0.000 0.340 23 Y C 0.155 176.051 175.900 -0.007 0.000 1.038 23 Y CA -1.675 56.423 58.100 -0.004 0.000 1.100 23 Y CB 1.635 40.092 38.460 -0.006 0.000 1.281 23 Y HN -0.170 nan 8.280 nan 0.000 0.488 24 T N -0.405 114.242 114.554 0.155 0.000 2.893 24 T HA 0.762 5.112 4.350 -0.000 0.000 0.293 24 T C -0.892 173.840 174.700 0.054 0.000 1.027 24 T CA -0.785 61.359 62.100 0.073 0.000 0.988 24 T CB 1.281 70.174 68.868 0.042 0.000 1.043 24 T HN 0.641 nan 8.240 nan 0.000 0.461 25 I N -0.303 120.279 120.570 0.020 0.000 2.525 25 I HA 0.727 4.897 4.170 -0.000 0.000 0.301 25 I C -0.525 175.585 176.117 -0.011 0.000 0.992 25 I CA -0.876 60.425 61.300 0.000 0.000 1.162 25 I CB 1.615 39.604 38.000 -0.018 0.000 1.332 25 I HN 0.673 nan 8.210 nan 0.000 0.458 26 Q N 4.571 124.378 119.800 0.012 0.000 2.292 26 Q HA 0.538 4.878 4.340 -0.000 0.000 0.270 26 Q C -1.254 174.769 176.000 0.038 0.000 1.024 26 Q CA -0.730 55.112 55.803 0.065 0.000 0.768 26 Q CB 2.418 31.310 28.738 0.257 0.000 1.250 26 Q HN 0.626 nan 8.270 nan 0.000 0.447 27 R N 0.851 121.340 120.500 -0.019 0.000 2.428 27 R HA 0.461 4.801 4.340 -0.000 0.000 0.294 27 R C -0.484 175.900 176.300 0.139 0.000 1.000 27 R CA -0.483 55.622 56.100 0.008 0.000 0.960 27 R CB 1.379 31.628 30.300 -0.086 0.000 1.076 27 R HN 0.404 nan 8.270 nan 0.000 0.475 28 S N 1.284 117.039 115.700 0.091 0.000 2.439 28 S HA 0.024 4.494 4.470 -0.000 0.000 0.282 28 S C 1.212 175.873 174.600 0.102 0.000 1.170 28 S CA -0.567 57.684 58.200 0.084 0.000 1.054 28 S CB 1.264 64.469 63.200 0.008 0.000 0.956 28 S HN 0.709 nan 8.310 nan 0.000 0.490 29 T N 1.133 115.720 114.554 0.055 0.000 2.951 29 T HA 0.320 4.670 4.350 -0.000 0.000 0.268 29 T C 1.209 175.866 174.700 -0.072 0.000 1.073 29 T CA 0.617 62.639 62.100 -0.130 0.000 1.134 29 T CB -0.221 68.378 68.868 -0.448 0.000 0.884 29 T HN 0.903 nan 8.240 nan 0.000 0.479 30 G N 0.652 109.439 108.800 -0.022 0.000 2.249 30 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.089 30 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.089 30 G C -0.500 174.400 174.900 -0.001 0.000 1.206 30 G CA 0.254 45.355 45.100 0.002 0.000 1.190 30 G HN 0.154 nan 8.290 nan 0.000 0.454 31 D N 0.082 120.483 120.400 0.003 0.000 2.468 31 D HA 0.480 5.120 4.640 -0.000 0.000 0.243 31 D C 0.798 177.096 176.300 -0.002 0.000 0.994 31 D CA 1.570 55.572 54.000 0.003 0.000 0.932 31 D CB 0.596 41.401 40.800 0.009 0.000 1.078 31 D HN 0.355 nan 8.370 nan 0.000 0.473 32 S N -0.880 114.817 115.700 -0.006 0.000 2.533 32 S HA 0.564 5.034 4.470 -0.000 0.000 0.271 32 S C -1.257 173.337 174.600 -0.011 0.000 1.143 32 S CA -0.618 57.577 58.200 -0.008 0.000 0.891 32 S CB 1.410 64.609 63.200 -0.001 0.000 1.105 32 S HN -0.013 nan 8.310 nan 0.000 0.468 33 I N 2.348 122.913 120.570 -0.009 0.000 2.436 33 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 33 I C -1.079 175.063 176.117 0.041 0.000 1.010 33 I CA -0.760 60.555 61.300 0.026 0.000 1.098 33 I CB 1.908 39.914 38.000 0.009 0.000 1.266 33 I HN 0.565 nan 8.210 nan 0.000 0.434 34 D N 3.958 124.394 120.400 0.061 0.000 2.371 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.256 34 D C 0.022 176.334 176.300 0.020 0.000 1.193 34 D CA 0.150 54.164 54.000 0.025 0.000 0.881 34 D CB 0.698 41.506 40.800 0.012 0.000 1.143 34 D HN 0.496 nan 8.370 nan 0.000 0.473 35 T N 0.204 114.751 114.554 -0.011 0.000 3.253 35 T HA 0.388 4.738 4.350 -0.000 0.000 0.391 35 T C -2.653 172.003 174.700 -0.074 0.000 1.527 35 T CA -2.236 59.843 62.100 -0.035 0.000 1.268 35 T CB 0.771 69.621 68.868 -0.030 0.000 1.126 35 T HN 0.064 nan 8.240 nan 0.000 0.620 36 P HA 0.327 nan 4.420 nan 0.000 0.279 36 P C -0.315 176.878 177.300 -0.179 0.000 1.239 36 P CA -0.362 62.672 63.100 -0.110 0.000 0.789 36 P CB 0.922 32.567 31.700 -0.093 0.000 0.933 37 N N 0.878 119.470 118.700 -0.180 0.000 2.491 37 N HA 0.180 4.920 4.740 -0.000 0.000 0.279 37 N C 1.047 176.419 175.510 -0.230 0.000 1.236 37 N CA -0.518 52.351 53.050 -0.301 0.000 0.982 37 N CB 0.083 38.454 38.487 -0.195 0.000 1.194 37 N HN 0.235 nan 8.380 nan 0.000 0.582 38 Y N -0.581 119.697 120.300 -0.036 0.000 2.241 38 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 38 Y C 1.944 177.834 175.900 -0.015 0.000 1.166 38 Y CA 1.370 59.449 58.100 -0.035 0.000 1.203 38 Y CB -0.615 37.828 38.460 -0.029 0.000 0.977 38 Y HN 0.614 nan 8.280 nan 0.000 0.529 39 D N -0.433 120.044 120.400 0.127 0.000 2.178 39 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 39 D C 1.831 178.169 176.300 0.063 0.000 0.980 39 D CA 1.243 55.292 54.000 0.082 0.000 0.842 39 D CB -0.804 40.028 40.800 0.054 0.000 0.948 39 D HN 0.305 nan 8.370 nan 0.000 0.472 40 V N 0.207 120.143 119.914 0.037 0.000 3.506 40 V HA -0.063 4.057 4.120 -0.000 0.000 0.263 40 V C 2.560 178.711 176.094 0.095 0.000 1.203 40 V CA 0.477 62.800 62.300 0.038 0.000 1.133 40 V CB -0.193 31.614 31.823 -0.026 0.000 0.802 40 V HN 0.193 nan 8.190 nan 0.000 0.459 41 Q N 0.534 120.383 119.800 0.081 0.000 2.077 41 Q HA -0.318 4.022 4.340 -0.000 0.000 0.206 41 Q C 2.230 178.360 176.000 0.217 0.000 0.989 41 Q CA 2.186 58.050 55.803 0.103 0.000 0.853 41 Q CB -0.018 28.746 28.738 0.044 0.000 0.907 41 Q HN 0.536 nan 8.270 nan 0.000 0.418 42 K N -0.744 119.761 120.400 0.175 0.000 2.097 42 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 42 K C 2.259 178.950 176.600 0.152 0.000 1.049 42 K CA 1.335 57.717 56.287 0.159 0.000 0.933 42 K CB -0.223 32.346 32.500 0.114 0.000 0.717 42 K HN 0.342 nan 8.250 nan 0.000 0.442 43 H N 0.563 119.680 119.070 0.079 0.000 2.389 43 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 43 H C 1.841 177.204 175.328 0.058 0.000 1.081 43 H CA 1.596 57.680 56.048 0.060 0.000 1.345 43 H CB 0.118 29.906 29.762 0.043 0.000 1.393 43 H HN 0.157 nan 8.280 nan 0.000 0.520 44 I N 0.580 121.300 120.570 0.249 0.000 2.315 44 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 44 I C 2.443 178.591 176.117 0.051 0.000 1.117 44 I CA 1.293 62.706 61.300 0.189 0.000 1.404 44 I CB -0.374 37.775 38.000 0.248 0.000 1.071 44 I HN 0.219 nan 8.210 nan 0.000 0.419 45 N N 1.377 120.108 118.700 0.051 0.000 2.166 45 N HA -0.243 4.497 4.740 -0.000 0.000 0.186 45 N C 1.866 177.306 175.510 -0.118 0.000 1.019 45 N CA 1.444 54.388 53.050 -0.178 0.000 0.856 45 N CB -0.063 38.400 38.487 -0.041 0.000 0.993 45 N HN 0.166 nan 8.380 nan 0.000 0.426 46 K N -0.273 120.096 120.400 -0.052 0.000 2.057 46 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 46 K C 1.872 178.439 176.600 -0.055 0.000 1.050 46 K CA 0.896 57.172 56.287 -0.020 0.000 0.935 46 K CB -0.211 32.251 32.500 -0.064 0.000 0.715 46 K HN 0.217 nan 8.250 nan 0.000 0.439 47 L N 1.002 122.163 121.223 -0.103 0.000 2.093 47 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 47 L C 2.097 178.925 176.870 -0.070 0.000 1.085 47 L CA 1.562 56.352 54.840 -0.083 0.000 0.755 47 L CB -0.511 41.527 42.059 -0.035 0.000 0.904 47 L HN 0.241 nan 8.230 nan 0.000 0.435 48 C N -0.254 118.987 119.300 -0.098 0.000 2.446 48 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 48 C C 2.777 177.694 174.990 -0.123 0.000 1.275 48 C CA 0.704 59.648 59.018 -0.124 0.000 1.727 48 C CB -1.823 25.772 27.740 -0.242 0.000 2.010 48 C HN 0.751 nan 8.230 nan 0.000 0.486 49 G N -0.100 108.631 108.800 -0.115 0.000 2.422 49 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 49 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 49 G C 1.611 176.531 174.900 0.033 0.000 1.146 49 G CA 0.635 45.692 45.100 -0.072 0.000 0.769 49 G HN 0.498 nan 8.290 nan 0.000 0.547 50 M N -0.277 119.323 119.600 -0.001 0.000 2.159 50 M HA 0.072 4.552 4.480 -0.000 0.000 0.263 50 M C 2.469 178.764 176.300 -0.009 0.000 1.063 50 M CA 1.049 56.325 55.300 -0.041 0.000 1.110 50 M CB -0.246 32.288 32.600 -0.111 0.000 1.374 50 M HN 0.158 nan 8.290 nan 0.000 0.411 51 L N -0.458 120.757 121.223 -0.014 0.000 2.156 51 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 51 L C 2.158 179.072 176.870 0.073 0.000 1.095 51 L CA 0.814 55.652 54.840 -0.004 0.000 0.770 51 L CB -0.358 41.717 42.059 0.025 0.000 0.914 51 L HN 0.290 nan 8.230 nan 0.000 0.439 52 L N -0.266 120.988 121.223 0.052 0.000 2.156 52 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 52 L C 2.361 179.381 176.870 0.249 0.000 1.095 52 L CA 1.004 55.882 54.840 0.064 0.000 0.770 52 L CB -0.274 41.590 42.059 -0.324 0.000 0.914 52 L HN 0.339 nan 8.230 nan 0.000 0.439 53 I N -4.038 116.685 120.570 0.255 0.000 2.876 53 I HA 0.017 4.187 4.170 -0.000 0.000 0.264 53 I C 0.658 176.890 176.117 0.193 0.000 1.204 53 I CA 0.251 61.738 61.300 0.310 0.000 1.485 53 I CB -0.535 37.679 38.000 0.356 0.000 1.103 53 I HN -0.110 nan 8.210 nan 0.000 0.446 54 T N 3.586 118.216 114.554 0.126 0.000 2.784 54 T HA 0.032 4.382 4.350 -0.000 0.000 0.291 54 T C 0.145 174.891 174.700 0.077 0.000 0.942 54 T CA -0.008 62.135 62.100 0.073 0.000 1.161 54 T CB 0.104 68.978 68.868 0.010 0.000 0.885 54 T HN 0.351 nan 8.240 nan 0.000 0.534 55 E N 3.451 123.694 120.200 0.073 0.000 2.324 55 E HA -0.034 4.316 4.350 -0.000 0.000 0.271 55 E C -0.257 176.371 176.600 0.047 0.000 1.028 55 E CA -0.327 56.114 56.400 0.068 0.000 0.890 55 E CB 0.252 29.986 29.700 0.056 0.000 1.004 55 E HN 0.604 nan 8.360 nan 0.000 0.431 56 D N 1.896 122.330 120.400 0.057 0.000 2.746 56 D HA -0.193 4.447 4.640 -0.000 0.000 0.241 56 D C -0.609 175.691 176.300 0.001 0.000 1.140 56 D CA 0.860 54.885 54.000 0.042 0.000 0.707 56 D CB -1.173 39.647 40.800 0.034 0.000 1.034 56 D HN 0.505 nan 8.370 nan 0.000 0.423 57 A N 0.977 123.774 122.820 -0.039 0.000 2.386 57 A HA 0.307 4.627 4.320 -0.000 0.000 0.248 57 A C 0.746 178.171 177.584 -0.266 0.000 1.082 57 A CA -0.232 51.686 52.037 -0.197 0.000 0.789 57 A CB 0.513 19.291 19.000 -0.370 0.000 1.025 57 A HN 0.261 nan 8.150 nan 0.000 0.490 58 N N 0.581 119.145 118.700 -0.227 0.000 2.482 58 N HA 0.092 4.832 4.740 -0.000 0.000 0.242 58 N C -0.121 175.272 175.510 -0.195 0.000 1.100 58 N CA -0.087 52.881 53.050 -0.136 0.000 0.946 58 N CB -0.002 38.473 38.487 -0.019 0.000 1.227 58 N HN 0.560 nan 8.380 nan 0.000 0.508 59 H N 2.327 121.380 119.070 -0.029 0.000 2.708 59 H HA 0.046 4.602 4.556 0.000 0.000 0.309 59 H C 1.082 176.307 175.328 -0.171 0.000 1.084 59 H CA 0.069 56.077 56.048 -0.066 0.000 1.165 59 H CB 0.417 30.148 29.762 -0.051 0.000 1.388 59 H HN 0.607 nan 8.280 nan 0.000 0.553 60 K N 0.432 120.700 120.400 -0.219 0.000 2.217 60 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 60 K C 0.389 176.567 176.600 -0.704 0.000 1.051 60 K CA 1.030 56.980 56.287 -0.561 0.000 0.952 60 K CB 0.223 32.167 32.500 -0.927 0.000 0.736 60 K HN 0.142 nan 8.250 nan 0.000 0.453 61 F N -0.764 119.134 119.950 -0.086 0.000 2.682 61 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 61 F C 1.823 177.522 175.800 -0.169 0.000 1.093 61 F CA -0.097 57.834 58.000 -0.115 0.000 1.244 61 F CB 0.229 39.174 39.000 -0.092 0.000 1.052 61 F HN -0.136 nan 8.300 nan 0.000 0.573 62 T N -0.176 114.354 114.554 -0.040 0.000 2.833 62 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 62 T C 2.456 176.818 174.700 -0.564 0.000 1.054 62 T CA 1.545 63.557 62.100 -0.147 0.000 1.135 62 T CB -0.737 68.157 68.868 0.043 0.000 0.869 62 T HN 0.470 nan 8.240 nan 0.000 0.466 63 G N 1.614 109.929 108.800 -0.808 0.000 2.418 63 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 63 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 63 G C 1.462 175.919 174.900 -0.738 0.000 1.158 63 G CA 0.316 44.597 45.100 -1.366 0.000 0.771 63 G HN 0.402 nan 8.290 nan 0.000 0.545 64 L N 0.389 121.391 121.223 -0.367 0.000 2.072 64 L HA 0.123 4.463 4.340 -0.000 0.000 0.205 64 L C 2.755 179.516 176.870 -0.181 0.000 1.079 64 L CA 1.315 56.031 54.840 -0.207 0.000 0.752 64 L CB -0.553 41.479 42.059 -0.046 0.000 0.906 64 L HN 0.229 nan 8.230 nan 0.000 0.436 65 I N 0.141 120.633 120.570 -0.129 0.000 2.226 65 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 65 I C 2.629 178.724 176.117 -0.036 0.000 1.100 65 I CA 1.234 62.496 61.300 -0.065 0.000 1.374 65 I CB -0.724 37.258 38.000 -0.030 0.000 1.057 65 I HN 0.325 nan 8.210 nan 0.000 0.413 66 G N 0.565 109.340 108.800 -0.042 0.000 2.440 66 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G C 1.647 176.622 174.900 0.124 0.000 1.154 66 G CA 0.519 45.734 45.100 0.191 0.000 0.767 66 G HN 0.115 nan 8.290 nan 0.000 0.552 67 M N 0.203 119.781 119.600 -0.036 0.000 2.159 67 M HA 0.122 4.602 4.480 -0.000 0.000 0.263 67 M C 2.631 178.769 176.300 -0.271 0.000 1.063 67 M CA 0.853 56.011 55.300 -0.237 0.000 1.110 67 M CB -1.026 31.165 32.600 -0.682 0.000 1.374 67 M HN 0.201 nan 8.290 nan 0.000 0.411 68 L N -1.918 119.189 121.223 -0.193 0.000 2.083 68 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 68 L C 2.499 179.316 176.870 -0.089 0.000 1.083 68 L CA 1.182 55.944 54.840 -0.130 0.000 0.752 68 L CB -0.883 41.135 42.059 -0.069 0.000 0.899 68 L HN 0.175 nan 8.230 nan 0.000 0.433 69 Y N 0.648 120.849 120.300 -0.166 0.000 2.200 69 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 69 Y C 2.479 178.191 175.900 -0.315 0.000 1.137 69 Y CA 1.122 59.117 58.100 -0.175 0.000 1.163 69 Y CB -0.251 38.133 38.460 -0.128 0.000 0.988 69 Y HN 0.097 nan 8.280 nan 0.000 0.518 70 A N 0.006 122.533 122.820 -0.488 0.000 1.933 70 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 70 A C 2.292 179.502 177.584 -0.623 0.000 1.175 70 A CA 1.917 53.318 52.037 -1.059 0.000 0.628 70 A CB -0.712 17.680 19.000 -1.014 0.000 0.814 70 A HN 0.561 nan 8.150 nan 0.000 0.444 71 M N 0.223 119.611 119.600 -0.354 0.000 2.200 71 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 71 M C 2.420 178.577 176.300 -0.240 0.000 1.066 71 M CA 1.629 56.799 55.300 -0.217 0.000 1.127 71 M CB -0.288 32.220 32.600 -0.154 0.000 1.379 71 M HN 0.636 nan 8.290 nan 0.000 0.420 72 S N 0.107 115.640 115.700 -0.278 0.000 2.428 72 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 72 S C 1.880 176.322 174.600 -0.262 0.000 1.014 72 S CA 0.567 58.607 58.200 -0.267 0.000 0.957 72 S CB -0.347 62.736 63.200 -0.195 0.000 0.784 72 S HN 0.445 nan 8.310 nan 0.000 0.499 73 R N 0.507 120.819 120.500 -0.313 0.000 2.093 73 R HA 0.247 4.587 4.340 -0.000 0.000 0.224 73 R C 2.236 178.583 176.300 0.078 0.000 1.101 73 R CA 1.080 57.104 56.100 -0.127 0.000 0.979 73 R CB -0.487 29.713 30.300 -0.167 0.000 0.877 73 R HN 0.414 nan 8.270 nan 0.000 0.441 74 L N -0.150 121.072 121.223 -0.002 0.000 2.109 74 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 74 L C 0.844 177.650 176.870 -0.107 0.000 1.086 74 L CA 0.753 55.619 54.840 0.043 0.000 0.760 74 L CB -0.427 41.652 42.059 0.033 0.000 0.910 74 L HN 0.372 nan 8.230 nan 0.000 0.437 75 G N -0.311 108.228 108.800 -0.437 0.000 2.999 75 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.686 75 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.686 75 G C 0.420 175.059 174.900 -0.435 0.000 1.057 75 G CA 0.071 44.614 45.100 -0.928 0.000 0.784 75 G HN 0.231 nan 8.290 nan 0.000 0.575 76 R N 0.921 121.211 120.500 -0.349 0.000 2.301 76 R HA -0.296 4.044 4.340 -0.000 0.000 0.250 76 R C 2.256 178.493 176.300 -0.106 0.000 1.102 76 R CA 2.970 58.965 56.100 -0.174 0.000 0.933 76 R CB -0.456 29.762 30.300 -0.136 0.000 0.955 76 R HN 0.840 nan 8.270 nan 0.000 0.439 77 E N -0.525 119.622 120.200 -0.089 0.000 2.049 77 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 77 E C 1.883 178.471 176.600 -0.019 0.000 1.007 77 E CA 1.664 58.045 56.400 -0.032 0.000 0.809 77 E CB -0.183 29.520 29.700 0.004 0.000 0.749 77 E HN 0.429 nan 8.360 nan 0.000 0.450 78 D N -0.599 119.791 120.400 -0.017 0.000 2.117 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 78 D C 2.088 178.388 176.300 -0.000 0.000 0.982 78 D CA 1.519 55.522 54.000 0.005 0.000 0.828 78 D CB -0.344 40.477 40.800 0.035 0.000 0.967 78 D HN 0.171 nan 8.370 nan 0.000 0.464 79 T N 0.038 114.581 114.554 -0.019 0.000 2.720 79 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 79 T C 2.279 176.990 174.700 0.018 0.000 1.037 79 T CA 0.976 63.079 62.100 0.005 0.000 1.144 79 T CB -0.332 68.529 68.868 -0.010 0.000 0.864 79 T HN 0.090 nan 8.240 nan 0.000 0.444 80 I N 0.606 121.175 120.570 -0.002 0.000 2.226 80 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 80 I C 2.783 178.901 176.117 0.002 0.000 1.100 80 I CA 1.592 62.892 61.300 -0.000 0.000 1.374 80 I CB -0.372 37.619 38.000 -0.014 0.000 1.057 80 I HN 0.299 nan 8.210 nan 0.000 0.413 81 K N 1.578 121.976 120.400 -0.004 0.000 2.063 81 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 81 K C 2.239 178.831 176.600 -0.013 0.000 1.048 81 K CA 1.869 58.152 56.287 -0.008 0.000 0.928 81 K CB -0.233 32.264 32.500 -0.006 0.000 0.713 81 K HN 0.471 nan 8.250 nan 0.000 0.442 82 I N -0.900 119.663 120.570 -0.012 0.000 2.394 82 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 82 I C 1.603 177.729 176.117 0.016 0.000 1.136 82 I CA 1.007 62.280 61.300 -0.046 0.000 1.425 82 I CB -0.123 37.847 38.000 -0.050 0.000 1.079 82 I HN 0.101 nan 8.210 nan 0.000 0.425 83 L N 1.414 122.678 121.223 0.067 0.000 2.072 83 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 83 L C 2.846 179.810 176.870 0.157 0.000 1.079 83 L CA 1.665 56.584 54.840 0.133 0.000 0.752 83 L CB -1.323 40.782 42.059 0.077 0.000 0.906 83 L HN 0.344 nan 8.230 nan 0.000 0.436 84 R N -0.470 120.065 120.500 0.058 0.000 2.090 84 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 84 R C 1.703 178.005 176.300 0.004 0.000 1.110 84 R CA 1.167 57.276 56.100 0.014 0.000 0.973 84 R CB -0.173 30.109 30.300 -0.031 0.000 0.869 84 R HN 0.344 nan 8.270 nan 0.000 0.440 85 D N 0.756 121.155 120.400 -0.001 0.000 2.219 85 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 85 D C 1.653 177.948 176.300 -0.009 0.000 0.970 85 D CA 1.128 55.117 54.000 -0.019 0.000 0.851 85 D CB -0.067 40.705 40.800 -0.047 0.000 0.943 85 D HN 0.211 nan 8.370 nan 0.000 0.488 86 A N -0.158 122.685 122.820 0.039 0.000 2.014 86 A HA 0.305 4.625 4.320 -0.000 0.000 0.218 86 A C 1.675 179.215 177.584 -0.073 0.000 1.163 86 A CA 1.446 53.535 52.037 0.087 0.000 0.652 86 A CB -0.129 19.064 19.000 0.321 0.000 0.808 86 A HN 0.290 nan 8.150 nan 0.000 0.449 87 G N -2.499 106.234 108.800 -0.111 0.000 2.237 87 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G C -0.469 174.194 174.900 -0.395 0.000 1.039 87 G CA -0.185 44.766 45.100 -0.247 0.000 0.719 87 G HN 0.379 nan 8.290 nan 0.000 0.491 88 Y N 0.108 120.418 120.300 0.015 0.000 2.446 88 Y HA 0.582 5.132 4.550 0.000 0.000 0.345 88 Y C 0.609 176.506 175.900 -0.005 0.000 0.984 88 Y CA -1.023 57.086 58.100 0.016 0.000 1.058 88 Y CB 1.394 39.837 38.460 -0.030 0.000 1.220 88 Y HN 0.229 nan 8.280 nan 0.000 0.455 89 H N 3.103 122.239 119.070 0.111 0.000 2.782 89 H HA 0.400 4.956 4.556 -0.000 0.000 0.285 89 H C -0.781 174.562 175.328 0.026 0.000 1.093 89 H CA -0.211 55.864 56.048 0.047 0.000 1.410 89 H CB 0.907 30.683 29.762 0.024 0.000 1.439 89 H HN 0.529 nan 8.280 nan 0.000 0.469 90 V N 2.440 122.375 119.914 0.035 0.000 2.417 90 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 90 V C -0.013 176.086 176.094 0.008 0.000 1.024 90 V CA -1.143 61.162 62.300 0.008 0.000 0.861 90 V CB 1.772 33.585 31.823 -0.015 0.000 0.985 90 V HN 0.495 nan 8.190 nan 0.000 0.436 91 K N 4.609 125.014 120.400 0.007 0.000 2.244 91 K HA 0.717 5.037 4.320 -0.000 0.000 0.263 91 K C 0.189 176.787 176.600 -0.003 0.000 1.103 91 K CA 0.111 56.402 56.287 0.007 0.000 0.966 91 K CB 0.474 32.981 32.500 0.011 0.000 1.429 91 K HN 1.122 nan 8.250 nan 0.000 0.434 92 A N 4.021 126.838 122.820 -0.005 0.000 2.450 92 A HA 0.200 4.520 4.320 -0.000 0.000 0.255 92 A C -0.337 177.242 177.584 -0.009 0.000 1.096 92 A CA -0.364 51.669 52.037 -0.008 0.000 0.778 92 A CB -0.032 18.961 19.000 -0.012 0.000 1.031 92 A HN 0.808 nan 8.150 nan 0.000 0.494 93 N N 1.868 120.563 118.700 -0.009 0.000 2.424 93 N HA 0.469 5.209 4.740 -0.000 0.000 0.271 93 N C 0.077 175.574 175.510 -0.022 0.000 0.985 93 N CA 0.231 53.274 53.050 -0.013 0.000 0.921 93 N CB 1.324 39.805 38.487 -0.009 0.000 1.149 93 N HN 0.674 nan 8.380 nan 0.000 0.492 94 G N 2.115 110.900 108.800 -0.025 0.000 2.358 94 G HA2 0.327 4.287 3.960 -0.000 0.000 0.273 94 G HA3 0.327 4.287 3.960 -0.000 0.000 0.273 94 G C -0.363 174.513 174.900 -0.039 0.000 1.215 94 G CA -0.367 44.713 45.100 -0.033 0.000 0.910 94 G HN 0.469 nan 8.290 nan 0.000 0.467 95 V N 4.362 124.246 119.914 -0.049 0.000 2.385 95 V HA 0.284 4.404 4.120 -0.000 0.000 0.269 95 V C -0.491 175.563 176.094 -0.067 0.000 1.043 95 V CA -0.580 61.684 62.300 -0.061 0.000 0.906 95 V CB 1.006 32.789 31.823 -0.066 0.000 0.995 95 V HN 0.672 nan 8.190 nan 0.000 0.467 96 D N 3.076 123.432 120.400 -0.073 0.000 2.527 96 D HA 0.502 5.142 4.640 -0.000 0.000 0.233 96 D C -0.697 175.538 176.300 -0.108 0.000 1.063 96 D CA -0.406 53.551 54.000 -0.072 0.000 0.880 96 D CB 2.663 43.435 40.800 -0.046 0.000 1.457 96 D HN 0.247 nan 8.370 nan 0.000 0.475 97 V N 1.184 121.033 119.914 -0.108 0.000 2.432 97 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 97 V C 0.459 176.518 176.094 -0.058 0.000 1.043 97 V CA -0.194 62.023 62.300 -0.139 0.000 0.925 97 V CB 0.954 32.696 31.823 -0.134 0.000 0.985 97 V HN 0.744 nan 8.190 nan 0.000 0.466 98 T N 0.443 114.973 114.554 -0.040 0.000 2.900 98 T HA 0.530 4.880 4.350 -0.000 0.000 0.295 98 T C -0.358 174.375 174.700 0.055 0.000 1.044 98 T CA -0.725 61.380 62.100 0.009 0.000 0.995 98 T CB 1.719 70.594 68.868 0.011 0.000 1.072 98 T HN 0.484 nan 8.240 nan 0.000 0.473 99 T N 2.353 116.948 114.554 0.069 0.000 2.743 99 T HA 0.367 4.717 4.350 -0.000 0.000 0.293 99 T C -0.582 174.201 174.700 0.138 0.000 0.945 99 T CA -0.314 61.845 62.100 0.098 0.000 1.030 99 T CB 0.048 68.948 68.868 0.055 0.000 0.912 99 T HN 0.821 nan 8.240 nan 0.000 0.483 100 H N 2.594 121.720 119.070 0.093 0.000 2.481 100 H HA 0.476 5.032 4.556 -0.000 0.000 0.333 100 H C -0.235 175.181 175.328 0.146 0.000 1.066 100 H CA -0.825 55.281 56.048 0.097 0.000 1.209 100 H CB 0.626 30.436 29.762 0.080 0.000 1.445 100 H HN 0.425 nan 8.280 nan 0.000 0.488 101 R N 4.391 124.640 120.500 -0.418 0.000 2.229 101 R HA 0.277 4.617 4.340 -0.000 0.000 0.332 101 R C -0.845 175.210 176.300 -0.409 0.000 0.989 101 R CA -0.586 55.351 56.100 -0.272 0.000 0.842 101 R CB 1.317 31.527 30.300 -0.150 0.000 1.119 101 R HN 0.645 nan 8.270 nan 0.000 0.456 102 Q N 2.223 121.948 119.800 -0.125 0.000 2.289 102 Q HA 0.157 4.497 4.340 -0.000 0.000 0.270 102 Q C -1.573 174.473 176.000 0.077 0.000 1.038 102 Q CA -0.907 54.887 55.803 -0.015 0.000 0.812 102 Q CB 2.032 30.842 28.738 0.120 0.000 1.300 102 Q HN 0.609 nan 8.270 nan 0.000 0.427 103 D N 3.850 124.275 120.400 0.042 0.000 2.422 103 D HA 0.301 4.941 4.640 -0.000 0.000 0.227 103 D C -0.595 175.741 176.300 0.060 0.000 1.190 103 D CA -0.172 53.855 54.000 0.044 0.000 0.905 103 D CB 0.324 41.134 40.800 0.018 0.000 1.034 103 D HN 0.251 nan 8.370 nan 0.000 0.507 104 I N 2.693 123.316 120.570 0.089 0.000 2.315 104 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 104 I C 0.240 176.391 176.117 0.057 0.000 1.006 104 I CA -0.502 60.848 61.300 0.084 0.000 1.265 104 I CB 0.565 38.648 38.000 0.138 0.000 1.387 104 I HN 0.322 nan 8.210 nan 0.000 0.475 105 N N 5.498 124.222 118.700 0.039 0.000 2.740 105 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 105 N C 0.959 176.482 175.510 0.021 0.000 1.062 105 N CA 1.016 54.083 53.050 0.028 0.000 0.704 105 N CB -1.119 37.385 38.487 0.028 0.000 0.968 105 N HN 1.148 nan 8.380 nan 0.000 0.547 106 G N -0.685 108.127 108.800 0.020 0.000 2.640 106 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.226 106 G C 0.042 174.949 174.900 0.011 0.000 1.222 106 G CA 0.706 45.814 45.100 0.013 0.000 0.729 106 G HN 0.479 nan 8.290 nan 0.000 0.516 107 K N 2.057 122.464 120.400 0.012 0.000 2.383 107 K HA 0.361 4.681 4.320 -0.000 0.000 0.286 107 K C 0.270 176.874 176.600 0.008 0.000 1.051 107 K CA -0.141 56.149 56.287 0.005 0.000 0.974 107 K CB 1.091 33.592 32.500 0.001 0.000 0.968 107 K HN 0.463 nan 8.250 nan 0.000 0.475 108 E N 4.400 124.597 120.200 -0.005 0.000 2.299 108 E HA 0.023 4.373 4.350 -0.000 0.000 0.272 108 E C -0.590 175.993 176.600 -0.029 0.000 1.043 108 E CA 0.147 56.542 56.400 -0.009 0.000 0.895 108 E CB 0.542 30.230 29.700 -0.021 0.000 1.011 108 E HN 0.355 nan 8.360 nan 0.000 0.432 109 M N 3.572 123.162 119.600 -0.016 0.000 2.535 109 M HA 0.386 4.866 4.480 -0.000 0.000 0.314 109 M C -0.440 175.767 176.300 -0.154 0.000 1.153 109 M CA -0.839 54.391 55.300 -0.117 0.000 0.924 109 M CB 2.238 34.758 32.600 -0.133 0.000 1.710 109 M HN 0.179 nan 8.290 nan 0.000 0.451 110 K N 1.590 121.799 120.400 -0.318 0.000 2.159 110 K HA 0.717 5.037 4.320 -0.000 0.000 0.266 110 K C -1.638 174.689 176.600 -0.455 0.000 0.975 110 K CA -0.251 55.900 56.287 -0.227 0.000 0.865 110 K CB 1.539 33.952 32.500 -0.144 0.000 1.087 110 K HN 0.399 nan 8.250 nan 0.000 0.446 111 F N 0.868 120.840 119.950 0.036 0.000 2.569 111 F HA 0.198 4.725 4.527 -0.000 0.000 0.312 111 F C 0.123 175.973 175.800 0.083 0.000 1.109 111 F CA -0.951 57.084 58.000 0.058 0.000 0.919 111 F CB 1.915 40.965 39.000 0.083 0.000 1.211 111 F HN 0.242 nan 8.300 nan 0.000 0.446 112 E N 3.415 123.784 120.200 0.282 0.000 2.044 112 E HA 0.405 4.755 4.350 -0.000 0.000 0.282 112 E C -0.605 176.195 176.600 0.333 0.000 1.031 112 E CA -0.224 56.335 56.400 0.264 0.000 0.824 112 E CB 1.527 31.393 29.700 0.276 0.000 1.076 112 E HN 0.468 nan 8.360 nan 0.000 0.395 113 V N 0.790 120.798 119.914 0.156 0.000 3.019 113 V HA 0.607 4.727 4.120 -0.000 0.000 0.317 113 V C -0.051 175.965 176.094 -0.131 0.000 1.094 113 V CA -1.109 61.218 62.300 0.045 0.000 1.000 113 V CB 1.669 33.490 31.823 -0.003 0.000 1.060 113 V HN 0.415 nan 8.190 nan 0.000 0.443 114 L N 1.789 122.917 121.223 -0.157 0.000 2.322 114 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 114 L C 0.677 177.478 176.870 -0.116 0.000 1.036 114 L CA -0.488 54.238 54.840 -0.190 0.000 0.807 114 L CB 2.123 44.071 42.059 -0.184 0.000 1.226 114 L HN 0.940 nan 8.230 nan 0.000 0.433 115 T N 1.253 115.748 114.554 -0.099 0.000 3.455 115 T HA 0.466 4.816 4.350 -0.000 0.000 0.286 115 T C -0.286 174.376 174.700 -0.064 0.000 1.157 115 T CA -0.387 61.670 62.100 -0.072 0.000 1.090 115 T CB -0.859 67.976 68.868 -0.055 0.000 1.112 115 T HN 0.264 nan 8.240 nan 0.000 0.779 116 L N 1.977 123.160 121.223 -0.067 0.000 2.334 116 L HA 0.686 5.026 4.340 -0.000 0.000 0.276 116 L C 1.379 178.222 176.870 -0.045 0.000 1.014 116 L CA -1.130 53.678 54.840 -0.053 0.000 0.815 116 L CB 1.532 43.556 42.059 -0.058 0.000 1.268 116 L HN 0.528 nan 8.230 nan 0.000 0.428 117 A N 1.050 123.855 122.820 -0.026 0.000 1.903 117 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 117 A C 2.184 179.763 177.584 -0.008 0.000 1.185 117 A CA 1.282 53.309 52.037 -0.016 0.000 0.628 117 A CB -0.448 18.549 19.000 -0.005 0.000 0.830 117 A HN 0.811 nan 8.150 nan 0.000 0.446 118 S N -1.257 114.445 115.700 0.003 0.000 2.402 118 S HA 0.105 4.575 4.470 -0.000 0.000 0.229 118 S C 0.386 174.991 174.600 0.008 0.000 1.021 118 S CA 0.608 58.822 58.200 0.022 0.000 0.974 118 S CB -0.286 62.936 63.200 0.037 0.000 0.800 118 S HN 0.226 nan 8.310 nan 0.000 0.484 119 L N 2.733 123.932 121.223 -0.040 0.000 2.349 119 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 119 L C -0.437 176.349 176.870 -0.142 0.000 0.996 119 L CA -0.061 54.712 54.840 -0.111 0.000 0.825 119 L CB 1.737 43.718 42.059 -0.130 0.000 1.243 119 L HN 0.089 nan 8.230 nan 0.000 0.412 120 T N 0.411 114.857 114.554 -0.181 0.000 2.918 120 T HA 0.130 4.480 4.350 -0.000 0.000 0.302 120 T C 1.482 176.049 174.700 -0.221 0.000 1.045 120 T CA 0.172 62.166 62.100 -0.177 0.000 1.114 120 T CB 0.691 69.460 68.868 -0.165 0.000 0.965 120 T HN 0.790 nan 8.240 nan 0.000 0.540 121 T N -0.381 114.040 114.554 -0.222 0.000 2.915 121 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 121 T C 1.487 175.984 174.700 -0.338 0.000 1.071 121 T CA 0.582 62.512 62.100 -0.285 0.000 1.132 121 T CB -0.139 68.518 68.868 -0.351 0.000 0.878 121 T HN 0.600 nan 8.240 nan 0.000 0.479 122 E N 1.759 121.785 120.200 -0.290 0.000 2.152 122 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 122 E C 2.283 178.726 176.600 -0.261 0.000 0.983 122 E CA 0.992 57.239 56.400 -0.254 0.000 0.818 122 E CB -0.494 29.102 29.700 -0.174 0.000 0.758 122 E HN 0.789 nan 8.360 nan 0.000 0.467 123 I N -1.114 119.279 120.570 -0.294 0.000 2.716 123 I HA -0.075 4.095 4.170 -0.000 0.000 0.259 123 I C 2.140 178.032 176.117 -0.374 0.000 1.172 123 I CA 0.957 62.032 61.300 -0.375 0.000 1.478 123 I CB -0.126 37.519 38.000 -0.592 0.000 1.104 123 I HN -0.157 nan 8.210 nan 0.000 0.439 124 Q N 1.197 120.802 119.800 -0.324 0.000 2.079 124 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 124 Q C 2.385 178.235 176.000 -0.249 0.000 0.974 124 Q CA 2.281 57.935 55.803 -0.248 0.000 0.840 124 Q CB -0.377 28.252 28.738 -0.181 0.000 0.898 124 Q HN 0.836 nan 8.270 nan 0.000 0.430 125 I N -1.321 119.032 120.570 -0.361 0.000 2.394 125 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 125 I C 1.657 177.511 176.117 -0.438 0.000 1.136 125 I CA 1.335 62.268 61.300 -0.611 0.000 1.425 125 I CB -0.370 37.032 38.000 -0.997 0.000 1.079 125 I HN 0.006 nan 8.210 nan 0.000 0.425 126 N N 1.480 120.002 118.700 -0.296 0.000 2.309 126 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 126 N C 1.940 177.375 175.510 -0.126 0.000 1.018 126 N CA 1.544 54.485 53.050 -0.182 0.000 0.876 126 N CB -0.158 38.240 38.487 -0.148 0.000 0.972 126 N HN 0.490 nan 8.380 nan 0.000 0.434 127 I N 1.036 121.520 120.570 -0.142 0.000 2.252 127 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 127 I C 2.439 178.511 176.117 -0.074 0.000 1.102 127 I CA 0.977 62.217 61.300 -0.101 0.000 1.385 127 I CB -0.123 37.811 38.000 -0.110 0.000 1.064 127 I HN 0.110 nan 8.210 nan 0.000 0.414 128 E N 1.435 121.595 120.200 -0.067 0.000 2.106 128 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 128 E C 2.261 178.893 176.600 0.053 0.000 0.984 128 E CA 1.106 57.507 56.400 0.002 0.000 0.806 128 E CB 0.010 29.788 29.700 0.130 0.000 0.750 128 E HN 0.400 nan 8.360 nan 0.000 0.458 129 I N 1.201 121.801 120.570 0.049 0.000 2.142 129 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 129 I C 2.252 178.391 176.117 0.036 0.000 1.078 129 I CA 1.192 62.537 61.300 0.075 0.000 1.343 129 I CB -0.144 37.876 38.000 0.033 0.000 1.046 129 I HN 0.120 nan 8.210 nan 0.000 0.405 130 E N 0.392 120.595 120.200 0.004 0.000 2.204 130 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 130 E C 2.327 178.937 176.600 0.017 0.000 0.989 130 E CA 1.475 57.879 56.400 0.006 0.000 0.824 130 E CB -0.291 29.403 29.700 -0.011 0.000 0.756 130 E HN 0.569 nan 8.360 nan 0.000 0.477 131 S N 0.759 116.461 115.700 0.003 0.000 2.371 131 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 131 S C 2.015 176.642 174.600 0.046 0.000 1.029 131 S CA 0.433 58.638 58.200 0.009 0.000 0.978 131 S CB -0.177 62.987 63.200 -0.060 0.000 0.833 131 S HN 0.119 nan 8.310 nan 0.000 0.466 132 R N 1.418 121.931 120.500 0.020 0.000 2.096 132 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 132 R C 2.515 178.882 176.300 0.112 0.000 1.127 132 R CA 1.526 57.654 56.100 0.048 0.000 0.968 132 R CB -0.231 30.079 30.300 0.018 0.000 0.861 132 R HN 0.493 nan 8.270 nan 0.000 0.440 133 K N -0.159 120.288 120.400 0.080 0.000 2.026 133 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 133 K C 2.153 178.802 176.600 0.081 0.000 1.048 133 K CA 1.597 57.926 56.287 0.071 0.000 0.929 133 K CB -0.044 32.485 32.500 0.048 0.000 0.713 133 K HN 0.007 nan 8.250 nan 0.000 0.439 134 S N 0.143 115.897 115.700 0.090 0.000 2.428 134 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 134 S C 1.629 176.301 174.600 0.121 0.000 1.014 134 S CA 0.757 59.012 58.200 0.091 0.000 0.957 134 S CB -0.221 63.034 63.200 0.092 0.000 0.784 134 S HN 0.328 nan 8.310 nan 0.000 0.499 135 Y N 3.021 123.342 120.300 0.035 0.000 2.243 135 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 135 Y C 2.168 178.087 175.900 0.032 0.000 1.124 135 Y CA 1.792 59.921 58.100 0.048 0.000 1.159 135 Y CB -0.165 38.328 38.460 0.055 0.000 1.008 135 Y HN 0.225 nan 8.280 nan 0.000 0.527 136 K N 0.408 120.915 120.400 0.178 0.000 2.148 136 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 136 K C 2.081 178.678 176.600 -0.005 0.000 1.050 136 K CA 1.733 58.070 56.287 0.083 0.000 0.942 136 K CB -0.272 32.294 32.500 0.110 0.000 0.724 136 K HN 0.178 nan 8.250 nan 0.000 0.446 137 K N 0.545 120.945 120.400 -0.001 0.000 2.103 137 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 137 K C 2.143 178.705 176.600 -0.063 0.000 1.052 137 K CA 1.282 57.557 56.287 -0.020 0.000 0.945 137 K CB -0.065 32.435 32.500 0.001 0.000 0.722 137 K HN 0.306 nan 8.250 nan 0.000 0.443 138 M N 0.554 120.094 119.600 -0.099 0.000 2.200 138 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 138 M C 1.863 178.030 176.300 -0.223 0.000 1.066 138 M CA 1.034 56.236 55.300 -0.163 0.000 1.127 138 M CB 0.101 32.593 32.600 -0.180 0.000 1.379 138 M HN 0.181 nan 8.290 nan 0.000 0.420 139 L N 0.392 121.457 121.223 -0.263 0.000 2.156 139 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 139 L C 2.182 178.975 176.870 -0.127 0.000 1.095 139 L CA 1.695 56.395 54.840 -0.234 0.000 0.770 139 L CB -0.424 41.496 42.059 -0.231 0.000 0.914 139 L HN 0.220 nan 8.230 nan 0.000 0.439 140 K N -0.852 119.492 120.400 -0.094 0.000 2.167 140 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 140 K C 1.861 178.420 176.600 -0.067 0.000 1.052 140 K CA 1.155 57.406 56.287 -0.061 0.000 0.956 140 K CB 0.150 32.627 32.500 -0.040 0.000 0.735 140 K HN 0.396 nan 8.250 nan 0.000 0.451 141 E N -0.045 120.103 120.200 -0.087 0.000 2.086 141 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 141 E C 1.637 178.175 176.600 -0.104 0.000 0.975 141 E CA 1.222 57.570 56.400 -0.088 0.000 0.813 141 E CB 0.208 29.851 29.700 -0.094 0.000 0.768 141 E HN 0.379 nan 8.360 nan 0.000 0.457 142 M N -2.716 116.803 119.600 -0.136 0.000 2.313 142 M HA 0.423 4.903 4.480 -0.000 0.000 0.273 142 M C 1.285 177.516 176.300 -0.115 0.000 1.049 142 M CA 0.648 55.861 55.300 -0.145 0.000 1.004 142 M CB 1.228 33.695 32.600 -0.221 0.000 1.461 142 M HN 0.161 nan 8.290 nan 0.000 0.514 143 G N 2.043 110.784 108.800 -0.099 0.000 5.229 143 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.250 143 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.250 143 G C 0.000 174.855 174.900 -0.075 0.000 1.380 143 G CA 0.677 45.733 45.100 -0.072 0.000 0.933 143 G HN 0.668 nan 8.290 nan 0.000 0.731 144 E N 0.623 120.780 120.200 -0.072 0.000 2.187 144 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 144 E C 0.108 176.661 176.600 -0.077 0.000 0.896 144 E CA -0.455 55.912 56.400 -0.055 0.000 0.766 144 E CB 1.863 31.549 29.700 -0.023 0.000 1.142 144 E HN 0.892 nan 8.360 nan 0.000 0.408 145 V N 2.023 121.892 119.914 -0.075 0.000 2.385 145 V HA 0.666 4.786 4.120 -0.000 0.000 0.269 145 V C 0.436 176.561 176.094 0.052 0.000 1.043 145 V CA -0.704 61.558 62.300 -0.063 0.000 0.906 145 V CB 0.543 32.277 31.823 -0.148 0.000 0.995 145 V HN 0.732 nan 8.190 nan 0.000 0.467 146 A N 5.877 128.770 122.820 0.121 0.000 2.406 146 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 146 A C -0.991 176.678 177.584 0.141 0.000 1.082 146 A CA -0.942 51.194 52.037 0.166 0.000 0.786 146 A CB -0.192 18.971 19.000 0.272 0.000 1.029 146 A HN 0.761 nan 8.150 nan 0.000 0.495 147 P HA -0.113 nan 4.420 nan 0.000 0.222 147 P C 0.637 177.943 177.300 0.010 0.000 1.147 147 P CA 1.470 64.595 63.100 0.042 0.000 0.790 147 P CB 0.167 31.880 31.700 0.023 0.000 0.780 148 E N -1.877 118.279 120.200 -0.074 0.000 2.152 148 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 148 E C 1.258 177.583 176.600 -0.459 0.000 0.983 148 E CA 1.091 57.332 56.400 -0.264 0.000 0.818 148 E CB -0.860 28.571 29.700 -0.448 0.000 0.758 148 E HN 0.432 nan 8.360 nan 0.000 0.467 149 Y N 0.936 121.123 120.300 -0.187 0.000 2.523 149 Y HA 0.112 4.662 4.550 0.000 0.000 0.279 149 Y C 0.813 176.679 175.900 -0.057 0.000 1.139 149 Y CA -0.119 57.817 58.100 -0.273 0.000 1.296 149 Y CB -0.041 38.320 38.460 -0.165 0.000 1.045 149 Y HN -0.069 nan 8.280 nan 0.000 0.538 150 R N -0.136 120.492 120.500 0.214 0.000 2.549 150 R HA 0.210 4.550 4.340 -0.000 0.000 0.267 150 R C 0.673 177.186 176.300 0.354 0.000 1.045 150 R CA -0.144 56.142 56.100 0.310 0.000 1.115 150 R CB -0.041 30.375 30.300 0.193 0.000 1.121 150 R HN 0.349 nan 8.270 nan 0.000 0.543 151 H N -1.013 118.220 119.070 0.273 0.000 2.495 151 H HA 0.046 4.602 4.556 -0.000 0.000 0.287 151 H C 0.466 175.830 175.328 0.060 0.000 1.033 151 H CA 1.175 57.305 56.048 0.137 0.000 1.307 151 H CB 0.001 29.801 29.762 0.064 0.000 1.401 151 H HN 0.657 nan 8.280 nan 0.000 0.555 152 D N 0.960 121.127 120.400 -0.388 0.000 2.178 152 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 152 D C 0.785 177.047 176.300 -0.064 0.000 0.980 152 D CA 0.849 54.708 54.000 -0.235 0.000 0.842 152 D CB -0.231 40.419 40.800 -0.249 0.000 0.948 152 D HN 0.366 nan 8.370 nan 0.000 0.472 153 S N 1.597 117.297 115.700 0.000 0.000 2.642 153 S HA -0.053 4.417 4.470 -0.000 0.000 0.308 153 S C -1.345 173.265 174.600 0.016 0.000 1.255 153 S CA -1.068 57.157 58.200 0.042 0.000 1.057 153 S CB 1.138 64.420 63.200 0.136 0.000 0.785 153 S HN -0.003 nan 8.310 nan 0.000 0.500 154 P HA -0.065 nan 4.420 nan 0.000 0.226 154 P C 0.611 177.921 177.300 0.017 0.000 1.153 154 P CA 0.829 63.946 63.100 0.029 0.000 0.777 154 P CB 0.061 31.788 31.700 0.045 0.000 0.794 155 D N -0.343 120.068 120.400 0.018 0.000 2.178 155 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 155 D C 2.006 178.264 176.300 -0.069 0.000 0.974 155 D CA 0.690 54.699 54.000 0.014 0.000 0.841 155 D CB -0.639 40.199 40.800 0.062 0.000 0.953 155 D HN 0.152 nan 8.370 nan 0.000 0.478 156 C N 1.380 120.596 119.300 -0.141 0.000 2.336 156 C HA -0.213 4.247 4.460 -0.000 0.000 0.272 156 C C 2.899 177.693 174.990 -0.328 0.000 1.160 156 C CA 1.438 60.286 59.018 -0.284 0.000 1.783 156 C CB -1.407 26.166 27.740 -0.278 0.000 2.050 156 C HN 0.483 nan 8.230 nan 0.000 0.443 157 G N -0.424 108.063 108.800 -0.522 0.000 2.446 157 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G C 1.471 176.129 174.900 -0.403 0.000 1.168 157 G CA 1.072 45.603 45.100 -0.947 0.000 0.771 157 G HN 0.408 nan 8.290 nan 0.000 0.551 158 M N 0.201 119.707 119.600 -0.157 0.000 2.296 158 M HA 0.158 4.638 4.480 -0.000 0.000 0.265 158 M C 2.564 178.895 176.300 0.052 0.000 1.064 158 M CA 0.595 55.906 55.300 0.019 0.000 1.109 158 M CB -0.793 31.841 32.600 0.057 0.000 1.396 158 M HN 0.243 nan 8.290 nan 0.000 0.430 159 I N -0.059 120.511 120.570 -0.001 0.000 2.179 159 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 159 I C 2.304 178.450 176.117 0.049 0.000 1.088 159 I CA 1.201 62.519 61.300 0.029 0.000 1.357 159 I CB -0.256 37.726 38.000 -0.031 0.000 1.051 159 I HN 0.154 nan 8.210 nan 0.000 0.409 160 I N 0.336 120.915 120.570 0.014 0.000 2.226 160 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 160 I C 2.246 178.449 176.117 0.142 0.000 1.100 160 I CA 1.438 62.795 61.300 0.094 0.000 1.374 160 I CB -0.124 37.925 38.000 0.082 0.000 1.057 160 I HN 0.183 nan 8.210 nan 0.000 0.413 161 L N -0.704 120.604 121.223 0.141 0.000 2.465 161 L HA -0.196 4.144 4.340 -0.000 0.000 0.224 161 L C 2.443 179.569 176.870 0.426 0.000 1.145 161 L CA 0.353 55.322 54.840 0.215 0.000 0.834 161 L CB -0.481 41.731 42.059 0.256 0.000 0.944 161 L HN 0.412 nan 8.230 nan 0.000 0.451 162 C N 0.317 119.821 119.300 0.340 0.000 2.446 162 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 162 C C 2.630 177.714 174.990 0.157 0.000 1.275 162 C CA 0.507 59.730 59.018 0.342 0.000 1.727 162 C CB -0.453 27.431 27.740 0.239 0.000 2.010 162 C HN 0.568 nan 8.230 nan 0.000 0.486 163 I N 0.476 121.081 120.570 0.059 0.000 2.761 163 I HA 0.039 4.209 4.170 -0.000 0.000 0.261 163 I C 2.316 178.327 176.117 -0.177 0.000 1.198 163 I CA 1.791 63.082 61.300 -0.014 0.000 1.482 163 I CB -1.470 36.546 38.000 0.027 0.000 1.100 163 I HN 0.168 nan 8.210 nan 0.000 0.445 164 A N 1.787 124.338 122.820 -0.448 0.000 1.969 164 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 164 A C 2.549 179.903 177.584 -0.383 0.000 1.169 164 A CA 1.619 53.082 52.037 -0.956 0.000 0.635 164 A CB -0.662 17.308 19.000 -1.717 0.000 0.810 164 A HN 0.543 nan 8.150 nan 0.000 0.445 165 A N -0.476 122.405 122.820 0.102 0.000 1.968 165 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 165 A C 2.078 179.703 177.584 0.068 0.000 1.169 165 A CA 1.199 53.401 52.037 0.275 0.000 0.638 165 A CB -0.434 18.625 19.000 0.099 0.000 0.812 165 A HN 0.452 nan 8.150 nan 0.000 0.446 166 L N -0.826 120.396 121.223 -0.001 0.000 2.109 166 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 166 L C 2.442 179.274 176.870 -0.065 0.000 1.086 166 L CA 0.597 55.425 54.840 -0.020 0.000 0.760 166 L CB -0.322 41.735 42.059 -0.003 0.000 0.910 166 L HN 0.223 nan 8.230 nan 0.000 0.437 167 V N -0.199 119.627 119.914 -0.148 0.000 2.307 167 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 167 V C 2.308 178.288 176.094 -0.190 0.000 1.045 167 V CA 1.646 63.763 62.300 -0.306 0.000 1.024 167 V CB -0.232 31.358 31.823 -0.389 0.000 0.651 167 V HN 0.248 nan 8.190 nan 0.000 0.449 168 I N -0.112 120.391 120.570 -0.112 0.000 2.361 168 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 168 I C 2.480 178.585 176.117 -0.019 0.000 1.133 168 I CA 1.738 63.004 61.300 -0.057 0.000 1.413 168 I CB -0.365 37.703 38.000 0.113 0.000 1.073 168 I HN 0.250 nan 8.210 nan 0.000 0.424 169 T N 0.020 114.558 114.554 -0.026 0.000 2.833 169 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 169 T C 1.544 176.230 174.700 -0.023 0.000 1.054 169 T CA 1.153 63.228 62.100 -0.042 0.000 1.135 169 T CB 0.023 68.869 68.868 -0.037 0.000 0.869 169 T HN 0.152 nan 8.240 nan 0.000 0.466 170 K N 0.914 121.323 120.400 0.015 0.000 2.440 170 K HA 0.328 4.648 4.320 -0.000 0.000 0.206 170 K C 1.398 178.081 176.600 0.138 0.000 1.025 170 K CA -0.102 56.232 56.287 0.078 0.000 1.135 170 K CB 0.274 32.853 32.500 0.133 0.000 0.856 170 K HN 0.347 nan 8.250 nan 0.000 0.502 171 L N 0.469 121.750 121.223 0.097 0.000 2.376 171 L HA -0.053 4.287 4.340 -0.000 0.000 0.219 171 L C 2.164 179.101 176.870 0.112 0.000 1.133 171 L CA 0.561 55.485 54.840 0.141 0.000 0.816 171 L CB -0.345 41.757 42.059 0.071 0.000 0.933 171 L HN 0.115 nan 8.230 nan 0.000 0.449 172 A N 0.191 123.052 122.820 0.068 0.000 1.978 172 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 172 A C 2.487 180.104 177.584 0.056 0.000 1.170 172 A CA 1.643 53.711 52.037 0.052 0.000 0.636 172 A CB -0.406 18.582 19.000 -0.020 0.000 0.810 172 A HN 0.418 nan 8.150 nan 0.000 0.448 173 A N -1.322 121.536 122.820 0.063 0.000 1.969 173 A HA 0.330 4.650 4.320 -0.000 0.000 0.218 173 A C 2.048 179.662 177.584 0.051 0.000 1.169 173 A CA 1.455 53.522 52.037 0.049 0.000 0.635 173 A CB -1.186 17.846 19.000 0.053 0.000 0.810 173 A HN 1.942 nan 8.150 nan 0.000 0.445 174 G N 0.222 109.072 108.800 0.084 0.000 2.305 174 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 174 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 174 G C 0.023 174.947 174.900 0.040 0.000 1.036 174 G CA 0.967 46.116 45.100 0.082 0.000 0.887 174 G HN 1.074 nan 8.290 nan 0.000 0.505 175 D N -1.879 118.524 120.400 0.005 0.000 2.640 175 D HA 0.071 4.711 4.640 -0.000 0.000 0.282 175 D C 1.005 177.208 176.300 -0.162 0.000 1.558 175 D CA -0.060 53.905 54.000 -0.058 0.000 0.820 175 D CB -0.365 40.412 40.800 -0.039 0.000 1.243 175 D HN 0.422 nan 8.370 nan 0.000 0.456 176 R N 0.306 120.622 120.500 -0.306 0.000 3.989 176 R HA -0.212 4.128 4.340 -0.000 0.000 0.377 176 R C 1.418 177.539 176.300 -0.298 0.000 1.158 176 R CA 1.150 56.828 56.100 -0.703 0.000 1.035 176 R CB -2.572 27.275 30.300 -0.756 0.000 1.557 176 R HN 0.427 nan 8.270 nan 0.000 0.551 177 S N -0.971 114.663 115.700 -0.109 0.000 2.402 177 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 177 S C 1.946 176.567 174.600 0.035 0.000 1.021 177 S CA 1.048 59.230 58.200 -0.029 0.000 0.974 177 S CB -0.137 63.058 63.200 -0.009 0.000 0.800 177 S HN 0.553 nan 8.310 nan 0.000 0.484 178 G N 1.570 110.432 108.800 0.103 0.000 2.509 178 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.218 178 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.218 178 G C 1.210 176.227 174.900 0.196 0.000 1.124 178 G CA 0.659 45.857 45.100 0.163 0.000 0.776 178 G HN 0.465 nan 8.290 nan 0.000 0.547 179 L N 2.138 123.497 121.223 0.227 0.000 2.064 179 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 179 L C 3.130 180.084 176.870 0.141 0.000 1.077 179 L CA 2.990 57.976 54.840 0.244 0.000 0.766 179 L CB -1.105 41.051 42.059 0.162 0.000 0.890 179 L HN 0.387 nan 8.230 nan 0.000 0.435 180 T N -3.092 111.519 114.554 0.094 0.000 2.708 180 T HA -0.170 4.181 4.350 -0.000 0.000 0.266 180 T C 1.883 176.626 174.700 0.072 0.000 1.037 180 T CA 1.325 63.467 62.100 0.070 0.000 1.146 180 T CB -1.057 67.843 68.868 0.053 0.000 0.865 180 T HN 0.420 nan 8.240 nan 0.000 0.435 181 A N 0.942 123.809 122.820 0.078 0.000 1.969 181 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 181 A C 2.638 180.263 177.584 0.069 0.000 1.169 181 A CA 1.290 53.369 52.037 0.069 0.000 0.635 181 A CB -0.974 18.068 19.000 0.070 0.000 0.810 181 A HN 0.418 nan 8.150 nan 0.000 0.445 182 V N 0.252 120.219 119.914 0.088 0.000 2.295 182 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 182 V C 2.412 178.546 176.094 0.066 0.000 1.049 182 V CA 2.201 64.547 62.300 0.076 0.000 1.024 182 V CB -0.713 31.170 31.823 0.099 0.000 0.648 182 V HN 0.582 nan 8.190 nan 0.000 0.447 183 I N -0.496 120.119 120.570 0.075 0.000 2.202 183 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 183 I C 2.729 178.878 176.117 0.054 0.000 1.091 183 I CA 1.708 63.046 61.300 0.063 0.000 1.368 183 I CB -0.552 37.486 38.000 0.064 0.000 1.058 183 I HN 0.185 nan 8.210 nan 0.000 0.410 184 R N 1.327 121.858 120.500 0.052 0.000 2.094 184 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 184 R C 2.485 178.810 176.300 0.043 0.000 1.137 184 R CA 1.903 58.031 56.100 0.046 0.000 0.943 184 R CB -0.233 30.094 30.300 0.045 0.000 0.850 184 R HN 0.300 nan 8.270 nan 0.000 0.433 185 R N -0.405 120.121 120.500 0.043 0.000 2.092 185 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 185 R C 2.212 178.537 176.300 0.042 0.000 1.119 185 R CA 1.114 57.237 56.100 0.039 0.000 0.970 185 R CB -0.252 30.069 30.300 0.036 0.000 0.864 185 R HN 0.297 nan 8.270 nan 0.000 0.440 186 A N 0.812 123.659 122.820 0.046 0.000 2.172 186 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 186 A C 1.407 179.021 177.584 0.051 0.000 1.154 186 A CA 1.344 53.410 52.037 0.049 0.000 0.701 186 A CB -0.371 18.658 19.000 0.049 0.000 0.789 186 A HN 0.369 nan 8.150 nan 0.000 0.465 187 N N -0.558 118.170 118.700 0.047 0.000 2.439 187 N HA -0.045 4.695 4.740 -0.000 0.000 0.176 187 N C 1.427 176.962 175.510 0.041 0.000 1.029 187 N CA 0.695 53.773 53.050 0.045 0.000 0.886 187 N CB -0.015 38.497 38.487 0.043 0.000 1.057 187 N HN 0.374 nan 8.380 nan 0.000 0.437 188 N N 0.686 119.409 118.700 0.038 0.000 2.062 188 N HA -0.041 4.699 4.740 -0.000 0.000 0.191 188 N C 0.451 175.982 175.510 0.035 0.000 1.042 188 N CA 0.715 53.785 53.050 0.034 0.000 0.845 188 N CB -0.447 38.058 38.487 0.031 0.000 1.024 188 N HN -0.025 nan 8.380 nan 0.000 0.424 189 V N 1.230 121.167 119.914 0.038 0.000 3.036 189 V HA 0.124 4.244 4.120 -0.000 0.000 0.308 189 V C 1.211 177.335 176.094 0.050 0.000 1.070 189 V CA -0.551 61.775 62.300 0.042 0.000 1.056 189 V CB 1.149 32.998 31.823 0.043 0.000 1.084 189 V HN 0.208 nan 8.190 nan 0.000 0.471 190 L N 0.686 121.943 121.223 0.057 0.000 4.232 190 L HA -0.251 4.089 4.340 -0.000 0.000 0.415 190 L C 1.911 178.818 176.870 0.062 0.000 1.168 190 L CA 1.829 56.709 54.840 0.066 0.000 0.966 190 L CB -1.082 41.021 42.059 0.074 0.000 2.052 190 L HN 0.987 nan 8.230 nan 0.000 0.887 191 K N -1.565 118.865 120.400 0.050 0.000 2.057 191 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 191 K C 1.577 178.202 176.600 0.042 0.000 1.050 191 K CA 1.713 58.028 56.287 0.045 0.000 0.935 191 K CB -0.298 32.224 32.500 0.037 0.000 0.715 191 K HN 0.474 nan 8.250 nan 0.000 0.439 192 N N 1.117 119.837 118.700 0.033 0.000 2.244 192 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 192 N C 1.445 176.962 175.510 0.012 0.000 1.016 192 N CA 1.205 54.263 53.050 0.014 0.000 0.866 192 N CB 0.098 38.588 38.487 0.006 0.000 0.980 192 N HN 0.207 nan 8.380 nan 0.000 0.430 193 E N -0.208 120.026 120.200 0.057 0.000 2.106 193 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 193 E C 1.822 178.514 176.600 0.154 0.000 0.984 193 E CA 0.976 57.448 56.400 0.120 0.000 0.806 193 E CB -0.132 29.651 29.700 0.139 0.000 0.750 193 E HN 0.493 nan 8.360 nan 0.000 0.458 194 M N -0.044 119.622 119.600 0.110 0.000 2.319 194 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 194 M C 1.758 178.114 176.300 0.093 0.000 1.068 194 M CA 1.124 56.493 55.300 0.114 0.000 1.118 194 M CB -0.060 32.592 32.600 0.088 0.000 1.395 194 M HN -0.016 nan 8.290 nan 0.000 0.435 195 K N 0.516 120.947 120.400 0.053 0.000 2.057 195 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 195 K C 1.975 178.596 176.600 0.035 0.000 1.050 195 K CA 1.254 57.570 56.287 0.047 0.000 0.935 195 K CB -0.142 32.374 32.500 0.027 0.000 0.715 195 K HN 0.437 nan 8.250 nan 0.000 0.439 196 R N -0.189 120.228 120.500 -0.137 0.000 2.193 196 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 196 R C -0.043 175.963 176.300 -0.490 0.000 1.055 196 R CA 0.842 56.667 56.100 -0.459 0.000 0.995 196 R CB -0.114 29.663 30.300 -0.872 0.000 0.893 196 R HN 0.088 nan 8.270 nan 0.000 0.459 197 Y N 1.242 121.597 120.300 0.092 0.000 2.338 197 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 197 Y C 0.608 176.575 175.900 0.112 0.000 0.965 197 Y CA -1.216 56.951 58.100 0.111 0.000 1.208 197 Y CB 2.070 40.582 38.460 0.087 0.000 1.132 197 Y HN -0.218 nan 8.280 nan 0.000 0.469 198 K N 1.869 122.418 120.400 0.248 0.000 2.147 198 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 198 K C 1.800 178.511 176.600 0.185 0.000 1.049 198 K CA 1.283 57.676 56.287 0.176 0.000 0.936 198 K CB 0.004 32.586 32.500 0.137 0.000 0.722 198 K HN 0.908 nan 8.250 nan 0.000 0.446 199 G N 0.698 109.635 108.800 0.229 0.000 2.985 199 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G C 0.329 175.402 174.900 0.288 0.000 1.165 199 G CA -0.333 44.920 45.100 0.255 0.000 0.776 199 G HN 0.139 nan 8.290 nan 0.000 0.541 200 L N 1.790 123.134 121.223 0.203 0.000 2.395 200 L HA 0.323 4.663 4.340 -0.000 0.000 0.268 200 L C -0.773 176.144 176.870 0.079 0.000 1.223 200 L CA -0.619 54.290 54.840 0.116 0.000 1.093 200 L CB 0.226 42.370 42.059 0.141 0.000 1.349 200 L HN -0.106 nan 8.230 nan 0.000 0.427 201 L N 7.143 128.381 121.223 0.024 0.000 2.321 201 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 201 L C -1.509 175.340 176.870 -0.036 0.000 1.050 201 L CA -1.805 53.052 54.840 0.028 0.000 0.893 201 L CB 0.734 42.856 42.059 0.104 0.000 1.272 201 L HN 0.232 nan 8.230 nan 0.000 0.435 202 P HA -0.253 nan 4.420 nan 0.000 0.215 202 P C 1.657 178.974 177.300 0.029 0.000 1.163 202 P CA 1.355 64.466 63.100 0.017 0.000 0.894 202 P CB 0.363 32.088 31.700 0.041 0.000 0.791 203 K N -0.385 120.041 120.400 0.043 0.000 2.032 203 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 203 K C 1.596 178.228 176.600 0.053 0.000 1.048 203 K CA 2.224 58.548 56.287 0.061 0.000 0.927 203 K CB -0.607 31.926 32.500 0.056 0.000 0.712 203 K HN 0.006 nan 8.250 nan 0.000 0.441 204 D N 0.425 120.844 120.400 0.031 0.000 2.097 204 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 204 D C 1.883 178.165 176.300 -0.031 0.000 0.989 204 D CA 1.316 55.337 54.000 0.036 0.000 0.827 204 D CB -0.074 40.811 40.800 0.142 0.000 0.966 204 D HN 0.287 nan 8.370 nan 0.000 0.456 205 I N 0.663 121.134 120.570 -0.165 0.000 2.286 205 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 205 I C 2.394 178.550 176.117 0.064 0.000 1.104 205 I CA 0.898 62.106 61.300 -0.154 0.000 1.397 205 I CB -0.299 37.571 38.000 -0.216 0.000 1.072 205 I HN -0.072 nan 8.210 nan 0.000 0.417 206 A N 1.070 123.947 122.820 0.095 0.000 1.933 206 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 206 A C 2.133 179.851 177.584 0.222 0.000 1.175 206 A CA 1.820 53.943 52.037 0.144 0.000 0.628 206 A CB -0.659 18.419 19.000 0.130 0.000 0.814 206 A HN 0.412 nan 8.150 nan 0.000 0.444 207 N N -0.275 118.545 118.700 0.200 0.000 2.188 207 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 207 N C 2.030 177.600 175.510 0.100 0.000 1.018 207 N CA 1.379 54.553 53.050 0.206 0.000 0.858 207 N CB -0.289 38.257 38.487 0.098 0.000 0.989 207 N HN 0.456 nan 8.380 nan 0.000 0.426 208 S N -0.086 115.601 115.700 -0.023 0.000 2.368 208 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 208 S C 1.742 176.165 174.600 -0.295 0.000 1.030 208 S CA 0.867 58.954 58.200 -0.188 0.000 0.999 208 S CB -0.205 62.819 63.200 -0.293 0.000 0.844 208 S HN 0.193 nan 8.310 nan 0.000 0.459 209 F N 0.209 120.036 119.950 -0.206 0.000 2.206 209 F HA 0.073 4.600 4.527 0.000 0.000 0.298 209 F C 2.036 177.597 175.800 -0.398 0.000 1.090 209 F CA 0.838 58.555 58.000 -0.472 0.000 1.323 209 F CB -0.807 37.931 39.000 -0.436 0.000 1.028 209 F HN 0.231 nan 8.300 nan 0.000 0.492 210 Y N 0.356 120.701 120.300 0.076 0.000 2.165 210 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 210 Y C 2.516 178.455 175.900 0.065 0.000 1.155 210 Y CA 1.844 60.026 58.100 0.137 0.000 1.164 210 Y CB -0.788 37.734 38.460 0.104 0.000 0.978 210 Y HN 0.046 nan 8.280 nan 0.000 0.513 211 E N -0.341 119.948 120.200 0.148 0.000 2.051 211 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 211 E C 2.398 179.019 176.600 0.036 0.000 0.991 211 E CA 1.249 57.682 56.400 0.054 0.000 0.799 211 E CB -0.631 29.062 29.700 -0.013 0.000 0.748 211 E HN 0.204 nan 8.360 nan 0.000 0.449 212 V N -0.222 119.659 119.914 -0.056 0.000 2.407 212 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 212 V C 1.629 177.803 176.094 0.133 0.000 1.055 212 V CA 1.674 63.981 62.300 0.011 0.000 1.049 212 V CB -0.447 31.285 31.823 -0.152 0.000 0.662 212 V HN 0.296 nan 8.190 nan 0.000 0.455 213 F N 0.495 120.564 119.950 0.198 0.000 2.367 213 F HA 0.037 4.564 4.527 0.000 0.000 0.298 213 F C 2.361 178.228 175.800 0.112 0.000 1.094 213 F CA 1.153 59.253 58.000 0.166 0.000 1.409 213 F CB -0.637 38.456 39.000 0.156 0.000 1.064 213 F HN 0.265 nan 8.300 nan 0.000 0.528 214 E N 0.077 120.432 120.200 0.258 0.000 2.051 214 E HA -0.153 4.197 4.350 -0.000 0.000 0.189 214 E C 2.144 178.759 176.600 0.025 0.000 0.979 214 E CA 0.789 57.272 56.400 0.139 0.000 0.803 214 E CB -0.067 29.700 29.700 0.112 0.000 0.761 214 E HN 0.232 nan 8.360 nan 0.000 0.451 215 K N 0.131 120.503 120.400 -0.046 0.000 2.103 215 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 215 K C -0.077 176.187 176.600 -0.560 0.000 1.052 215 K CA 0.932 57.045 56.287 -0.290 0.000 0.945 215 K CB 0.174 32.474 32.500 -0.334 0.000 0.722 215 K HN 0.140 nan 8.250 nan 0.000 0.443 216 H N -0.564 118.448 119.070 -0.096 0.000 2.675 216 H HA 0.196 4.752 4.556 -0.000 0.000 0.258 216 H C -2.247 172.862 175.328 -0.366 0.000 1.271 216 H CA -1.991 53.807 56.048 -0.417 0.000 1.462 216 H CB 1.592 30.873 29.762 -0.802 0.000 1.467 216 H HN 0.090 nan 8.280 nan 0.000 0.501 217 P HA -0.195 nan 4.420 nan 0.000 0.222 217 P C 1.372 178.708 177.300 0.060 0.000 1.147 217 P CA 1.139 64.278 63.100 0.065 0.000 0.790 217 P CB 0.147 31.928 31.700 0.134 0.000 0.780 218 H N -2.753 116.283 119.070 -0.057 0.000 2.462 218 H HA 0.030 4.586 4.556 -0.000 0.000 0.292 218 H C 1.365 176.768 175.328 0.125 0.000 1.049 218 H CA 0.684 56.587 56.048 -0.242 0.000 1.334 218 H CB -1.060 28.123 29.762 -0.965 0.000 1.404 218 H HN 0.082 nan 8.280 nan 0.000 0.544 219 F N 1.784 121.650 119.950 -0.140 0.000 2.325 219 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 219 F C 2.477 178.501 175.800 0.374 0.000 1.090 219 F CA 0.270 58.361 58.000 0.150 0.000 1.392 219 F CB -0.585 38.484 39.000 0.115 0.000 1.053 219 F HN 0.254 nan 8.300 nan 0.000 0.521 220 I N -0.690 120.163 120.570 0.473 0.000 2.315 220 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 220 I C 2.140 178.407 176.117 0.251 0.000 1.117 220 I CA 1.819 63.215 61.300 0.159 0.000 1.404 220 I CB -0.649 37.285 38.000 -0.109 0.000 1.071 220 I HN 0.002 nan 8.210 nan 0.000 0.419 221 D N 0.457 121.044 120.400 0.311 0.000 2.117 221 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 221 D C 2.155 178.722 176.300 0.445 0.000 0.982 221 D CA 1.596 55.822 54.000 0.377 0.000 0.828 221 D CB 0.190 41.217 40.800 0.379 0.000 0.967 221 D HN 0.351 nan 8.370 nan 0.000 0.464 222 V N 0.826 120.987 119.914 0.411 0.000 2.295 222 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 222 V C 2.346 178.669 176.094 0.381 0.000 1.049 222 V CA 1.539 64.064 62.300 0.375 0.000 1.024 222 V CB -0.765 31.288 31.823 0.384 0.000 0.648 222 V HN 0.177 nan 8.190 nan 0.000 0.447 223 F N 0.559 120.685 119.950 0.293 0.000 2.102 223 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 223 F C 2.253 178.217 175.800 0.274 0.000 1.105 223 F CA 1.762 59.952 58.000 0.317 0.000 1.239 223 F CB -0.375 38.834 39.000 0.350 0.000 0.991 223 F HN -0.064 nan 8.300 nan 0.000 0.474 224 V N 0.074 120.088 119.914 0.167 0.000 2.287 224 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 224 V C 2.241 178.164 176.094 -0.286 0.000 1.053 224 V CA 2.587 64.842 62.300 -0.074 0.000 1.027 224 V CB -0.983 30.733 31.823 -0.179 0.000 0.646 224 V HN 0.400 nan 8.190 nan 0.000 0.447 225 H N -1.465 117.578 119.070 -0.044 0.000 2.457 225 H HA -0.108 4.448 4.556 -0.000 0.000 0.294 225 H C 1.844 177.104 175.328 -0.112 0.000 1.064 225 H CA 1.830 57.845 56.048 -0.055 0.000 1.330 225 H CB -0.224 29.556 29.762 0.030 0.000 1.395 225 H HN 0.523 nan 8.280 nan 0.000 0.541 226 F N 0.744 120.600 119.950 -0.157 0.000 2.128 226 F HA -0.010 4.517 4.527 0.000 0.000 0.295 226 F C 2.442 177.969 175.800 -0.454 0.000 1.100 226 F CA 1.436 59.285 58.000 -0.252 0.000 1.260 226 F CB -0.778 38.081 39.000 -0.234 0.000 1.009 226 F HN 0.071 nan 8.300 nan 0.000 0.476 227 G N 1.182 109.285 108.800 -1.162 0.000 2.469 227 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 227 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 227 G C 1.798 175.880 174.900 -1.365 0.000 1.150 227 G CA 1.460 45.447 45.100 -1.855 0.000 0.763 227 G HN 0.503 nan 8.290 nan 0.000 0.561 228 I N 1.265 121.365 120.570 -0.783 0.000 2.252 228 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 228 I C 3.266 179.221 176.117 -0.270 0.000 1.102 228 I CA 0.969 62.089 61.300 -0.300 0.000 1.385 228 I CB -0.194 37.713 38.000 -0.156 0.000 1.064 228 I HN 0.230 nan 8.210 nan 0.000 0.414 229 A N 0.172 122.810 122.820 -0.304 0.000 1.933 229 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 229 A C 2.243 179.652 177.584 -0.292 0.000 1.175 229 A CA 2.023 53.927 52.037 -0.222 0.000 0.628 229 A CB -0.601 18.314 19.000 -0.143 0.000 0.814 229 A HN 0.452 nan 8.150 nan 0.000 0.444 230 Q N 0.270 119.745 119.800 -0.541 0.000 2.079 230 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 230 Q C 1.878 177.717 176.000 -0.268 0.000 0.974 230 Q CA 2.181 57.677 55.803 -0.513 0.000 0.840 230 Q CB -0.468 27.699 28.738 -0.952 0.000 0.898 230 Q HN 0.479 nan 8.270 nan 0.000 0.430 231 S N -0.227 115.321 115.700 -0.253 0.000 2.603 231 S HA 0.029 4.499 4.470 -0.000 0.000 0.229 231 S C 1.464 176.022 174.600 -0.070 0.000 0.972 231 S CA 0.665 58.802 58.200 -0.105 0.000 0.935 231 S CB -0.005 63.169 63.200 -0.043 0.000 0.769 231 S HN 0.318 nan 8.310 nan 0.000 0.536 232 S N 0.777 116.421 115.700 -0.094 0.000 2.558 232 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 232 S C 1.007 175.577 174.600 -0.050 0.000 0.975 232 S CA 0.028 58.193 58.200 -0.059 0.000 0.912 232 S CB 0.046 63.212 63.200 -0.058 0.000 0.776 232 S HN 0.487 nan 8.310 nan 0.000 0.526 233 T N 1.443 115.960 114.554 -0.061 0.000 2.855 233 T HA 0.089 4.439 4.350 -0.000 0.000 0.322 233 T C 1.297 175.980 174.700 -0.029 0.000 1.088 233 T CA 0.074 62.146 62.100 -0.046 0.000 1.104 233 T CB 0.531 69.367 68.868 -0.053 0.000 0.996 233 T HN 0.252 nan 8.240 nan 0.000 0.549 234 R N 1.005 121.491 120.500 -0.023 0.000 2.119 234 R HA 0.225 4.565 4.340 -0.000 0.000 0.222 234 R C 0.942 177.236 176.300 -0.010 0.000 1.088 234 R CA 1.050 57.140 56.100 -0.016 0.000 0.984 234 R CB -0.064 30.227 30.300 -0.015 0.000 0.884 234 R HN 0.783 nan 8.270 nan 0.000 0.447 235 G N -2.473 106.322 108.800 -0.009 0.000 2.488 235 G HA2 0.491 4.451 3.960 -0.000 0.000 0.301 235 G HA3 0.491 4.451 3.960 -0.000 0.000 0.301 235 G C -1.096 173.805 174.900 0.001 0.000 1.339 235 G CA -0.418 44.681 45.100 -0.002 0.000 0.803 235 G HN 0.398 nan 8.290 nan 0.000 0.482 236 G N -1.184 107.622 108.800 0.010 0.000 2.335 236 G HA2 0.647 4.607 3.960 -0.000 0.000 0.291 236 G HA3 0.647 4.607 3.960 -0.000 0.000 0.291 236 G C 0.036 174.951 174.900 0.025 0.000 1.261 236 G CA 0.917 46.026 45.100 0.016 0.000 0.871 236 G HN 1.969 nan 8.290 nan 0.000 0.491 237 S N -0.774 114.946 115.700 0.033 0.000 2.634 237 S HA 0.344 4.814 4.470 -0.000 0.000 0.261 237 S C 1.701 176.329 174.600 0.046 0.000 1.271 237 S CA 0.618 58.840 58.200 0.038 0.000 0.985 237 S CB 1.298 64.524 63.200 0.044 0.000 0.968 237 S HN 1.210 nan 8.310 nan 0.000 0.568 238 R N -0.036 120.491 120.500 0.045 0.000 2.115 238 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 238 R C 1.605 177.947 176.300 0.071 0.000 1.111 238 R CA 1.252 57.382 56.100 0.050 0.000 0.976 238 R CB -1.175 29.149 30.300 0.039 0.000 0.870 238 R HN 0.435 nan 8.270 nan 0.000 0.445 239 V N 1.875 121.836 119.914 0.077 0.000 2.427 239 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 239 V C 2.123 178.302 176.094 0.141 0.000 1.051 239 V CA 1.993 64.355 62.300 0.103 0.000 1.048 239 V CB -0.443 31.434 31.823 0.090 0.000 0.666 239 V HN 0.406 nan 8.190 nan 0.000 0.456 240 E N 0.176 120.445 120.200 0.115 0.000 2.204 240 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 240 E C 2.286 178.983 176.600 0.163 0.000 0.989 240 E CA 1.045 57.522 56.400 0.128 0.000 0.824 240 E CB -0.314 29.426 29.700 0.067 0.000 0.756 240 E HN 0.661 nan 8.360 nan 0.000 0.477 241 G N 1.084 109.954 108.800 0.116 0.000 2.403 241 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 241 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 241 G C 1.575 176.540 174.900 0.108 0.000 1.154 241 G CA 0.219 45.376 45.100 0.095 0.000 0.784 241 G HN 0.084 nan 8.290 nan 0.000 0.538 242 I N -0.177 120.466 120.570 0.123 0.000 2.179 242 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 242 I C 2.386 178.591 176.117 0.147 0.000 1.088 242 I CA 1.053 62.423 61.300 0.117 0.000 1.357 242 I CB -0.276 37.794 38.000 0.116 0.000 1.051 242 I HN 0.197 nan 8.210 nan 0.000 0.409 243 F N 1.798 121.795 119.950 0.079 0.000 2.065 243 F HA -0.322 4.205 4.527 -0.000 0.000 0.298 243 F C 2.481 178.350 175.800 0.115 0.000 1.112 243 F CA 1.729 59.793 58.000 0.106 0.000 1.212 243 F CB -0.450 38.607 39.000 0.096 0.000 0.975 243 F HN 0.027 nan 8.300 nan 0.000 0.476 244 A N 0.315 123.226 122.820 0.151 0.000 1.940 244 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 244 A C 2.465 180.062 177.584 0.021 0.000 1.176 244 A CA 1.856 53.929 52.037 0.061 0.000 0.631 244 A CB -1.849 17.214 19.000 0.106 0.000 0.814 244 A HN 0.567 nan 8.150 nan 0.000 0.446 245 G N -0.350 108.463 108.800 0.021 0.000 2.404 245 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 245 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 245 G C 1.548 176.439 174.900 -0.014 0.000 1.174 245 G CA 0.939 46.044 45.100 0.010 0.000 0.780 245 G HN 0.427 nan 8.290 nan 0.000 0.537 246 L N -0.744 120.459 121.223 -0.033 0.000 2.093 246 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 246 L C 2.554 179.381 176.870 -0.072 0.000 1.085 246 L CA 0.811 55.623 54.840 -0.046 0.000 0.755 246 L CB -0.378 41.665 42.059 -0.026 0.000 0.904 246 L HN 0.242 nan 8.230 nan 0.000 0.435 247 F N -0.087 119.665 119.950 -0.331 0.000 2.186 247 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 247 F C 2.427 178.214 175.800 -0.022 0.000 1.090 247 F CA 1.265 59.090 58.000 -0.292 0.000 1.307 247 F CB -0.009 38.591 39.000 -0.667 0.000 1.019 247 F HN -0.024 nan 8.300 nan 0.000 0.489 248 M N 0.340 119.933 119.600 -0.011 0.000 2.557 248 M HA -0.111 4.369 4.480 -0.000 0.000 0.259 248 M C 1.459 177.708 176.300 -0.086 0.000 1.086 248 M CA 1.053 56.336 55.300 -0.028 0.000 1.096 248 M CB -1.624 30.984 32.600 0.014 0.000 1.424 248 M HN 0.297 nan 8.290 nan 0.000 0.488 249 N N 0.023 118.667 118.700 -0.093 0.000 2.396 249 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 249 N C 1.616 177.041 175.510 -0.142 0.000 1.028 249 N CA 0.880 53.877 53.050 -0.090 0.000 0.893 249 N CB 0.050 38.501 38.487 -0.060 0.000 0.967 249 N HN 0.320 nan 8.380 nan 0.000 0.440 250 A N 0.545 123.238 122.820 -0.211 0.000 2.014 250 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 250 A C 0.576 177.830 177.584 -0.550 0.000 1.163 250 A CA 0.246 52.103 52.037 -0.301 0.000 0.652 250 A CB -0.606 18.254 19.000 -0.233 0.000 0.808 250 A HN 0.441 nan 8.150 nan 0.000 0.449 251 Y N 0.968 120.825 120.300 -0.739 0.000 2.729 251 Y HA 0.275 4.825 4.550 -0.000 0.000 0.331 251 Y C 1.328 176.921 175.900 -0.512 0.000 1.208 251 Y CA 0.802 58.398 58.100 -0.840 0.000 1.521 251 Y CB -0.015 38.142 38.460 -0.506 0.000 1.233 251 Y HN 0.520 nan 8.280 nan 0.000 0.539 252 G N 3.500 111.820 108.800 -0.800 0.000 2.132 252 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G C -0.006 174.661 174.900 -0.388 0.000 0.989 252 G CA -0.186 44.607 45.100 -0.512 0.000 0.676 252 G HN 1.193 nan 8.290 nan 0.000 0.522 253 A N -0.334 122.254 122.820 -0.386 0.000 2.401 253 A HA 0.765 5.085 4.320 -0.000 0.000 0.259 253 A C 1.850 179.246 177.584 -0.314 0.000 1.103 253 A CA 1.334 53.198 52.037 -0.289 0.000 0.789 253 A CB 0.446 19.317 19.000 -0.215 0.000 1.035 253 A HN 2.310 nan 8.150 nan 0.000 0.491 254 G N 0.976 109.562 108.800 -0.356 0.000 2.143 254 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.249 254 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.249 254 G C 0.073 174.484 174.900 -0.815 0.000 0.981 254 G CA 0.547 45.299 45.100 -0.581 0.000 0.665 254 G HN 1.534 nan 8.290 nan 0.000 0.528 255 Q N -1.182 118.306 119.800 -0.519 0.000 2.275 255 Q HA 0.533 4.873 4.340 -0.000 0.000 0.314 255 Q C 0.885 176.670 176.000 -0.359 0.000 0.851 255 Q CA -0.009 55.560 55.803 -0.390 0.000 1.083 255 Q CB 0.489 29.040 28.738 -0.312 0.000 1.341 255 Q HN 0.484 nan 8.270 nan 0.000 0.402 256 V N 0.416 120.050 119.914 -0.466 0.000 2.548 256 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 256 V C 1.841 177.488 176.094 -0.746 0.000 1.055 256 V CA 1.745 63.592 62.300 -0.754 0.000 1.065 256 V CB 0.093 31.241 31.823 -1.126 0.000 0.681 256 V HN 0.547 nan 8.190 nan 0.000 0.462 257 M N -0.878 118.479 119.600 -0.404 0.000 2.213 257 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 257 M C 1.687 178.023 176.300 0.060 0.000 1.062 257 M CA 1.822 57.072 55.300 -0.084 0.000 1.105 257 M CB -0.514 32.115 32.600 0.048 0.000 1.385 257 M HN 0.325 nan 8.290 nan 0.000 0.417 258 L N -0.697 120.512 121.223 -0.025 0.000 2.056 258 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 258 L C 2.305 179.294 176.870 0.197 0.000 1.078 258 L CA 1.805 56.664 54.840 0.032 0.000 0.749 258 L CB -0.549 41.409 42.059 -0.168 0.000 0.901 258 L HN 0.162 nan 8.230 nan 0.000 0.433 259 R N -2.258 118.264 120.500 0.037 0.000 2.093 259 R HA -0.125 4.215 4.340 -0.000 0.000 0.224 259 R C 1.916 178.350 176.300 0.224 0.000 1.101 259 R CA 0.956 57.106 56.100 0.083 0.000 0.979 259 R CB -0.531 29.741 30.300 -0.046 0.000 0.877 259 R HN 0.315 nan 8.270 nan 0.000 0.441 260 W N -0.106 121.201 121.300 0.012 0.000 2.519 260 W HA 0.183 4.843 4.660 -0.000 0.000 0.266 260 W C 2.006 178.524 176.519 -0.001 0.000 1.253 260 W CA 0.966 58.296 57.345 -0.025 0.000 1.274 260 W CB -1.023 28.386 29.460 -0.084 0.000 1.114 260 W HN 0.213 nan 8.180 nan 0.000 0.596 261 G N 0.029 109.011 108.800 0.303 0.000 2.402 261 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 261 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 261 G C 1.516 176.545 174.900 0.214 0.000 1.162 261 G CA 1.348 46.612 45.100 0.273 0.000 0.777 261 G HN 0.090 nan 8.290 nan 0.000 0.539 262 V N 0.741 120.780 119.914 0.208 0.000 2.427 262 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 262 V C 2.631 178.774 176.094 0.082 0.000 1.051 262 V CA 1.420 63.780 62.300 0.101 0.000 1.048 262 V CB -0.390 31.506 31.823 0.122 0.000 0.666 262 V HN 0.339 nan 8.190 nan 0.000 0.456 263 L N 1.230 122.520 121.223 0.111 0.000 2.017 263 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 263 L C 2.495 179.384 176.870 0.031 0.000 1.073 263 L CA 2.374 57.255 54.840 0.068 0.000 0.745 263 L CB -0.959 41.148 42.059 0.079 0.000 0.894 263 L HN 0.206 nan 8.230 nan 0.000 0.432 264 A N -0.386 122.452 122.820 0.030 0.000 1.940 264 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 264 A C 2.456 180.060 177.584 0.033 0.000 1.176 264 A CA 2.077 54.119 52.037 0.009 0.000 0.631 264 A CB -0.718 18.268 19.000 -0.024 0.000 0.814 264 A HN 0.530 nan 8.150 nan 0.000 0.446 265 K N -0.145 120.282 120.400 0.045 0.000 2.057 265 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 265 K C 2.072 178.684 176.600 0.020 0.000 1.050 265 K CA 1.698 58.004 56.287 0.032 0.000 0.935 265 K CB -0.331 32.176 32.500 0.012 0.000 0.715 265 K HN 0.384 nan 8.250 nan 0.000 0.439 266 S N 1.041 116.752 115.700 0.019 0.000 2.382 266 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 266 S C 1.868 176.476 174.600 0.013 0.000 1.027 266 S CA 1.442 59.650 58.200 0.013 0.000 0.991 266 S CB -0.204 63.004 63.200 0.014 0.000 0.823 266 S HN 0.439 nan 8.310 nan 0.000 0.469 267 V N -0.801 119.123 119.914 0.017 0.000 3.461 267 V HA 0.275 4.395 4.120 -0.000 0.000 0.267 267 V C 0.214 176.345 176.094 0.062 0.000 1.186 267 V CA 0.112 62.425 62.300 0.021 0.000 1.154 267 V CB -1.053 30.771 31.823 0.002 0.000 0.802 267 V HN 0.449 nan 8.190 nan 0.000 0.474 268 K N 1.578 122.015 120.400 0.061 0.000 3.393 268 K HA -0.197 4.123 4.320 -0.000 0.000 0.272 268 K C 0.027 176.702 176.600 0.125 0.000 1.004 268 K CA 0.909 57.239 56.287 0.071 0.000 0.764 268 K CB -1.985 30.552 32.500 0.063 0.000 1.373 268 K HN 0.712 nan 8.250 nan 0.000 0.458 269 N N 2.087 120.848 118.700 0.102 0.000 2.438 269 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 269 N C 1.272 176.677 175.510 -0.176 0.000 1.222 269 N CA -0.031 53.073 53.050 0.089 0.000 0.930 269 N CB 0.525 39.056 38.487 0.073 0.000 1.083 269 N HN 0.164 nan 8.380 nan 0.000 0.476 270 I N 3.698 123.875 120.570 -0.656 0.000 2.236 270 I HA -0.291 3.879 4.170 -0.000 0.000 0.249 270 I C 2.012 177.962 176.117 -0.277 0.000 1.102 270 I CA 1.169 62.114 61.300 -0.592 0.000 1.365 270 I CB -0.523 36.886 38.000 -0.985 0.000 1.051 270 I HN 0.640 nan 8.210 nan 0.000 0.420 271 M N -0.676 118.790 119.600 -0.225 0.000 2.629 271 M HA -0.137 4.343 4.480 -0.000 0.000 0.257 271 M C 1.953 178.263 176.300 0.015 0.000 1.071 271 M CA 0.835 56.088 55.300 -0.078 0.000 1.077 271 M CB -1.140 31.413 32.600 -0.079 0.000 1.423 271 M HN 0.141 nan 8.290 nan 0.000 0.508 272 L N -0.415 120.814 121.223 0.010 0.000 2.217 272 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 272 L C 2.325 179.242 176.870 0.079 0.000 1.107 272 L CA 1.356 56.248 54.840 0.087 0.000 0.783 272 L CB -1.710 40.399 42.059 0.083 0.000 0.919 272 L HN 0.315 nan 8.230 nan 0.000 0.442 273 G N -2.606 106.211 108.800 0.029 0.000 2.920 273 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.208 273 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.208 273 G C 0.796 175.710 174.900 0.023 0.000 1.159 273 G CA -0.245 44.861 45.100 0.010 0.000 0.784 273 G HN 0.390 nan 8.290 nan 0.000 0.535 274 H N 0.748 119.802 119.070 -0.028 0.000 2.972 274 H HA 0.190 4.746 4.556 0.000 0.000 0.343 274 H C 1.718 177.027 175.328 -0.031 0.000 1.054 274 H CA 0.292 56.321 56.048 -0.032 0.000 1.412 274 H CB 1.309 31.054 29.762 -0.028 0.000 1.385 274 H HN 0.059 nan 8.280 nan 0.000 0.600 275 A N 3.643 126.085 122.820 -0.629 0.000 1.917 275 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 275 A C 2.536 180.011 177.584 -0.181 0.000 1.182 275 A CA 2.414 54.228 52.037 -0.372 0.000 0.633 275 A CB -0.926 17.831 19.000 -0.404 0.000 0.819 275 A HN 0.817 nan 8.150 nan 0.000 0.448 276 S N -0.955 114.675 115.700 -0.116 0.000 2.453 276 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 276 S C 1.625 176.267 174.600 0.070 0.000 1.005 276 S CA 1.183 59.326 58.200 -0.095 0.000 0.949 276 S CB -0.456 62.459 63.200 -0.477 0.000 0.774 276 S HN 0.252 nan 8.310 nan 0.000 0.510 277 V N 1.429 121.456 119.914 0.189 0.000 2.535 277 V HA -0.027 4.093 4.120 -0.000 0.000 0.246 277 V C 2.882 179.053 176.094 0.127 0.000 1.045 277 V CA 1.250 63.695 62.300 0.241 0.000 1.058 277 V CB -0.674 31.311 31.823 0.270 0.000 0.689 277 V HN 0.401 nan 8.190 nan 0.000 0.461 278 Q N 0.185 120.020 119.800 0.059 0.000 2.224 278 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 278 Q C 2.390 178.385 176.000 -0.008 0.000 0.970 278 Q CA 1.648 57.452 55.803 0.001 0.000 0.865 278 Q CB -0.537 28.185 28.738 -0.025 0.000 0.922 278 Q HN 0.645 nan 8.270 nan 0.000 0.445 279 A N 0.937 123.770 122.820 0.021 0.000 1.969 279 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 279 A C 1.864 179.473 177.584 0.041 0.000 1.169 279 A CA 1.301 53.358 52.037 0.035 0.000 0.635 279 A CB -0.244 18.794 19.000 0.063 0.000 0.810 279 A HN 0.374 nan 8.150 nan 0.000 0.445 280 E N -0.760 119.474 120.200 0.055 0.000 2.285 280 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 280 E C 1.797 178.255 176.600 -0.237 0.000 0.997 280 E CA 0.416 56.810 56.400 -0.011 0.000 0.845 280 E CB -0.189 29.566 29.700 0.092 0.000 0.782 280 E HN 0.410 nan 8.360 nan 0.000 0.491 281 M N 1.050 120.529 119.600 -0.203 0.000 2.116 281 M HA -0.279 4.201 4.480 -0.000 0.000 0.255 281 M C 2.193 178.350 176.300 -0.239 0.000 1.075 281 M CA 1.610 56.751 55.300 -0.266 0.000 1.087 281 M CB -0.904 31.594 32.600 -0.170 0.000 1.340 281 M HN 0.191 nan 8.290 nan 0.000 0.402 282 E N 0.035 120.146 120.200 -0.148 0.000 2.085 282 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 282 E C 1.809 178.342 176.600 -0.111 0.000 0.994 282 E CA 1.690 58.031 56.400 -0.099 0.000 0.801 282 E CB 0.088 29.760 29.700 -0.047 0.000 0.743 282 E HN 0.604 nan 8.360 nan 0.000 0.453 283 Q N -0.234 119.475 119.800 -0.153 0.000 2.269 283 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 283 Q C 2.272 178.060 176.000 -0.355 0.000 0.946 283 Q CA 1.153 56.883 55.803 -0.122 0.000 0.877 283 Q CB 0.074 28.885 28.738 0.123 0.000 0.963 283 Q HN 0.360 nan 8.270 nan 0.000 0.472 284 V N -2.822 116.655 119.914 -0.728 0.000 2.548 284 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 284 V C 1.862 177.857 176.094 -0.166 0.000 1.055 284 V CA 1.167 63.040 62.300 -0.711 0.000 1.065 284 V CB -0.582 30.616 31.823 -1.041 0.000 0.681 284 V HN 0.152 nan 8.190 nan 0.000 0.462 285 V N 0.800 120.617 119.914 -0.162 0.000 2.427 285 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 285 V C 2.760 178.891 176.094 0.062 0.000 1.051 285 V CA 2.375 64.657 62.300 -0.030 0.000 1.048 285 V CB -0.720 31.055 31.823 -0.080 0.000 0.666 285 V HN 0.617 nan 8.190 nan 0.000 0.456 286 E N -0.161 120.057 120.200 0.031 0.000 2.070 286 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 286 E C 2.297 178.981 176.600 0.141 0.000 1.004 286 E CA 1.792 58.237 56.400 0.074 0.000 0.805 286 E CB -0.372 29.363 29.700 0.059 0.000 0.744 286 E HN 0.515 nan 8.360 nan 0.000 0.451 287 V N -0.087 119.921 119.914 0.157 0.000 2.358 287 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 287 V C 1.761 177.919 176.094 0.106 0.000 1.047 287 V CA 1.616 64.027 62.300 0.185 0.000 1.035 287 V CB -0.478 31.468 31.823 0.206 0.000 0.658 287 V HN 0.253 nan 8.190 nan 0.000 0.452 288 Y N 1.179 121.527 120.300 0.080 0.000 2.181 288 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 288 Y C 2.688 178.615 175.900 0.044 0.000 1.146 288 Y CA 2.381 60.509 58.100 0.047 0.000 1.164 288 Y CB -0.202 38.263 38.460 0.008 0.000 0.982 288 Y HN 0.362 nan 8.280 nan 0.000 0.515 289 E N -1.425 118.895 120.200 0.200 0.000 2.150 289 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 289 E C 1.691 178.379 176.600 0.147 0.000 0.985 289 E CA 1.080 57.563 56.400 0.139 0.000 0.814 289 E CB -0.305 29.462 29.700 0.111 0.000 0.752 289 E HN 0.518 nan 8.360 nan 0.000 0.466 290 Y N 1.184 121.503 120.300 0.032 0.000 2.200 290 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 290 Y C 2.128 178.019 175.900 -0.016 0.000 1.137 290 Y CA 1.151 59.260 58.100 0.014 0.000 1.163 290 Y CB -0.468 38.005 38.460 0.022 0.000 0.988 290 Y HN -0.036 nan 8.280 nan 0.000 0.518 291 A N 0.061 122.780 122.820 -0.169 0.000 1.930 291 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 291 A C 2.119 179.597 177.584 -0.177 0.000 1.175 291 A CA 1.784 53.655 52.037 -0.276 0.000 0.627 291 A CB -0.663 18.218 19.000 -0.199 0.000 0.815 291 A HN 0.636 nan 8.150 nan 0.000 0.443 292 Q N -0.632 119.134 119.800 -0.056 0.000 2.079 292 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 292 Q C 2.215 178.193 176.000 -0.037 0.000 0.974 292 Q CA 1.616 57.410 55.803 -0.014 0.000 0.840 292 Q CB -0.138 28.623 28.738 0.039 0.000 0.898 292 Q HN 0.675 nan 8.270 nan 0.000 0.430 293 K N 0.814 121.189 120.400 -0.042 0.000 2.026 293 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 293 K C 1.946 178.500 176.600 -0.078 0.000 1.048 293 K CA 1.057 57.329 56.287 -0.024 0.000 0.929 293 K CB -0.080 32.448 32.500 0.047 0.000 0.713 293 K HN 0.192 nan 8.250 nan 0.000 0.439 294 L N 0.109 121.207 121.223 -0.209 0.000 2.093 294 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 294 L C 1.666 178.441 176.870 -0.158 0.000 1.085 294 L CA 0.937 55.630 54.840 -0.244 0.000 0.755 294 L CB -0.861 40.889 42.059 -0.514 0.000 0.904 294 L HN 0.615 nan 8.230 nan 0.000 0.435 295 G N -0.117 108.605 108.800 -0.130 0.000 2.556 295 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.283 295 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.283 295 G C 0.885 175.783 174.900 -0.003 0.000 1.177 295 G CA 0.080 45.154 45.100 -0.043 0.000 0.978 295 G HN 0.368 nan 8.290 nan 0.000 0.554 296 G N -0.241 108.608 108.800 0.082 0.000 2.450 296 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.220 296 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.220 296 G C 1.432 176.425 174.900 0.154 0.000 1.130 296 G CA 1.732 46.969 45.100 0.228 0.000 0.760 296 G HN 0.932 nan 8.290 nan 0.000 0.557 297 E N 0.412 120.627 120.200 0.025 0.000 2.097 297 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 297 E C 2.747 179.205 176.600 -0.236 0.000 1.000 297 E CA 1.014 57.415 56.400 0.001 0.000 0.804 297 E CB -0.224 29.481 29.700 0.008 0.000 0.740 297 E HN 0.383 nan 8.360 nan 0.000 0.454 298 A N 0.489 122.953 122.820 -0.594 0.000 2.070 298 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 298 A C 2.272 179.472 177.584 -0.639 0.000 1.159 298 A CA 1.376 52.815 52.037 -0.997 0.000 0.656 298 A CB -0.881 17.633 19.000 -0.810 0.000 0.800 298 A HN 0.448 nan 8.150 nan 0.000 0.453 299 G N -0.925 107.447 108.800 -0.713 0.000 2.440 299 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 299 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 299 G C 0.947 175.290 174.900 -0.929 0.000 1.154 299 G CA 1.087 45.380 45.100 -1.345 0.000 0.767 299 G HN 0.512 nan 8.290 nan 0.000 0.552 300 F N -1.098 118.711 119.950 -0.234 0.000 2.647 300 F HA 0.413 4.940 4.527 -0.000 0.000 0.300 300 F C 1.462 177.320 175.800 0.097 0.000 1.106 300 F CA -1.046 56.910 58.000 -0.073 0.000 1.313 300 F CB 0.373 39.331 39.000 -0.069 0.000 1.007 300 F HN -0.051 nan 8.300 nan 0.000 0.536 301 Y N -0.336 119.953 120.300 -0.018 0.000 2.274 301 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 301 Y C 2.135 177.960 175.900 -0.125 0.000 1.145 301 Y CA 1.411 59.479 58.100 -0.054 0.000 1.203 301 Y CB -0.684 37.714 38.460 -0.103 0.000 0.984 301 Y HN 0.196 nan 8.280 nan 0.000 0.533 302 H N -2.151 116.967 119.070 0.080 0.000 2.486 302 H HA 0.078 4.634 4.556 -0.000 0.000 0.287 302 H C 2.090 177.435 175.328 0.028 0.000 1.010 302 H CA 0.887 56.952 56.048 0.027 0.000 1.324 302 H CB -0.141 29.610 29.762 -0.018 0.000 1.446 302 H HN 0.136 nan 8.280 nan 0.000 0.537 303 I N 0.492 121.150 120.570 0.147 0.000 2.099 303 I HA -0.190 3.980 4.170 -0.000 0.000 0.239 303 I C 0.255 176.435 176.117 0.105 0.000 1.066 303 I CA 1.044 62.415 61.300 0.119 0.000 1.324 303 I CB -0.224 37.880 38.000 0.174 0.000 1.037 303 I HN 0.021 nan 8.210 nan 0.000 0.401 304 L N 1.648 122.950 121.223 0.131 0.000 2.331 304 L HA 0.155 4.495 4.340 -0.000 0.000 0.278 304 L C 0.339 177.241 176.870 0.053 0.000 1.106 304 L CA -0.053 54.852 54.840 0.108 0.000 0.824 304 L CB -0.161 41.980 42.059 0.137 0.000 1.142 304 L HN 0.157 nan 8.230 nan 0.000 0.443 305 N N 2.961 121.687 118.700 0.043 0.000 3.027 305 N HA -0.039 4.701 4.740 -0.000 0.000 0.309 305 N C -0.263 175.205 175.510 -0.070 0.000 1.222 305 N CA 0.042 53.087 53.050 -0.008 0.000 1.187 305 N CB -0.204 38.295 38.487 0.020 0.000 1.458 305 N HN 0.583 nan 8.380 nan 0.000 0.535 306 N N 1.820 120.428 118.700 -0.154 0.000 2.483 306 N HA 0.036 4.776 4.740 -0.000 0.000 0.264 306 N C -1.513 173.830 175.510 -0.279 0.000 1.197 306 N CA -1.188 51.685 53.050 -0.295 0.000 0.927 306 N CB 1.399 39.500 38.487 -0.643 0.000 1.065 306 N HN 0.103 nan 8.380 nan 0.000 0.461 307 P HA -0.072 nan 4.420 nan 0.000 0.216 307 P C 0.482 177.705 177.300 -0.128 0.000 1.150 307 P CA 1.542 64.559 63.100 -0.137 0.000 0.837 307 P CB 0.301 31.943 31.700 -0.096 0.000 0.786 308 K N -0.647 119.647 120.400 -0.177 0.000 2.504 308 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 308 K C 1.932 178.581 176.600 0.081 0.000 1.036 308 K CA 0.641 56.918 56.287 -0.016 0.000 0.984 308 K CB -0.421 32.142 32.500 0.105 0.000 0.788 308 K HN 0.029 nan 8.250 nan 0.000 0.488 309 A N 0.942 123.697 122.820 -0.109 0.000 1.978 309 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 309 A C 2.033 179.583 177.584 -0.056 0.000 1.170 309 A CA 1.878 53.801 52.037 -0.190 0.000 0.636 309 A CB -0.462 18.106 19.000 -0.719 0.000 0.810 309 A HN 0.218 nan 8.150 nan 0.000 0.448 310 S N 0.017 115.706 115.700 -0.018 0.000 2.399 310 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 310 S C 1.650 176.297 174.600 0.079 0.000 1.022 310 S CA 1.369 59.592 58.200 0.039 0.000 0.983 310 S CB -0.442 62.759 63.200 0.002 0.000 0.803 310 S HN 0.547 nan 8.310 nan 0.000 0.480 311 L N 0.741 122.032 121.223 0.114 0.000 2.275 311 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 311 L C 1.629 178.632 176.870 0.220 0.000 1.119 311 L CA 0.790 55.708 54.840 0.130 0.000 0.790 311 L CB -0.495 41.633 42.059 0.114 0.000 0.919 311 L HN 0.279 nan 8.230 nan 0.000 0.443 312 L N -1.213 120.161 121.223 0.252 0.000 2.591 312 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 312 L C 1.305 178.254 176.870 0.132 0.000 1.133 312 L CA -0.197 54.760 54.840 0.196 0.000 0.880 312 L CB -0.072 42.086 42.059 0.165 0.000 1.033 312 L HN 0.071 nan 8.230 nan 0.000 0.450 313 S N 0.058 115.838 115.700 0.134 0.000 2.549 313 S HA 0.216 4.686 4.470 -0.000 0.000 0.279 313 S C 0.900 175.577 174.600 0.129 0.000 1.321 313 S CA -0.388 57.871 58.200 0.100 0.000 1.054 313 S CB 0.740 63.974 63.200 0.057 0.000 0.899 313 S HN 0.258 nan 8.310 nan 0.000 0.497 314 L N 4.072 125.410 121.223 0.192 0.000 2.664 314 L HA 0.100 4.440 4.340 -0.000 0.000 0.233 314 L C 2.174 179.215 176.870 0.286 0.000 1.113 314 L CA 0.103 55.195 54.840 0.420 0.000 0.896 314 L CB -0.350 42.014 42.059 0.510 0.000 1.163 314 L HN 0.637 nan 8.230 nan 0.000 0.497 315 T N 0.243 114.859 114.554 0.103 0.000 2.849 315 T HA -0.241 4.109 4.350 -0.000 0.000 0.270 315 T C 1.739 176.395 174.700 -0.074 0.000 1.066 315 T CA 1.602 63.726 62.100 0.040 0.000 1.130 315 T CB -0.197 68.683 68.868 0.021 0.000 0.864 315 T HN 0.547 nan 8.240 nan 0.000 0.481 316 Q N 0.481 120.119 119.800 -0.269 0.000 2.508 316 Q HA -0.024 4.316 4.340 -0.000 0.000 0.214 316 Q C -0.264 175.386 176.000 -0.582 0.000 0.979 316 Q CA 0.847 56.357 55.803 -0.488 0.000 0.911 316 Q CB -0.528 27.806 28.738 -0.673 0.000 0.969 316 Q HN 0.474 nan 8.270 nan 0.000 0.504 317 F N 1.764 121.766 119.950 0.087 0.000 2.363 317 F HA 0.369 4.896 4.527 -0.000 0.000 0.366 317 F C -1.801 174.048 175.800 0.082 0.000 1.083 317 F CA -3.077 54.986 58.000 0.105 0.000 1.176 317 F CB 1.229 40.346 39.000 0.196 0.000 1.432 317 F HN -0.134 nan 8.300 nan 0.000 0.482 318 P HA -0.249 nan 4.420 nan 0.000 0.216 318 P C 1.303 178.593 177.300 -0.017 0.000 1.153 318 P CA 1.956 65.012 63.100 -0.073 0.000 0.858 318 P CB 0.189 31.725 31.700 -0.274 0.000 0.789 319 H N -1.395 117.808 119.070 0.221 0.000 2.299 319 H HA -0.062 4.494 4.556 -0.000 0.000 0.302 319 H C 2.122 177.592 175.328 0.236 0.000 1.078 319 H CA 1.030 57.198 56.048 0.200 0.000 1.323 319 H CB -1.367 28.517 29.762 0.203 0.000 1.381 319 H HN 0.113 nan 8.280 nan 0.000 0.498 320 F N 1.953 122.061 119.950 0.263 0.000 2.134 320 F HA -0.181 4.346 4.527 0.000 0.000 0.299 320 F C 2.532 178.456 175.800 0.207 0.000 1.097 320 F CA 1.157 59.278 58.000 0.200 0.000 1.264 320 F CB -0.275 38.821 39.000 0.161 0.000 1.001 320 F HN -0.066 nan 8.300 nan 0.000 0.479 321 S N -0.383 115.431 115.700 0.190 0.000 2.382 321 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 321 S C 2.215 176.861 174.600 0.077 0.000 1.027 321 S CA 1.437 59.695 58.200 0.097 0.000 0.991 321 S CB -0.479 62.834 63.200 0.190 0.000 0.823 321 S HN 0.450 nan 8.310 nan 0.000 0.469 322 S N 0.715 116.487 115.700 0.120 0.000 2.355 322 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 322 S C 2.021 176.707 174.600 0.143 0.000 1.031 322 S CA 1.141 59.445 58.200 0.173 0.000 0.993 322 S CB -0.529 62.775 63.200 0.174 0.000 0.859 322 S HN 0.424 nan 8.310 nan 0.000 0.453 323 V N 1.719 121.657 119.914 0.040 0.000 2.427 323 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 323 V C 1.999 178.031 176.094 -0.104 0.000 1.051 323 V CA 1.600 63.879 62.300 -0.034 0.000 1.048 323 V CB -0.439 31.374 31.823 -0.018 0.000 0.666 323 V HN 0.356 nan 8.190 nan 0.000 0.456 324 V N 0.017 119.817 119.914 -0.189 0.000 2.343 324 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 324 V C 2.500 178.567 176.094 -0.045 0.000 1.051 324 V CA 2.295 64.483 62.300 -0.187 0.000 1.036 324 V CB -0.478 31.130 31.823 -0.358 0.000 0.654 324 V HN 0.521 nan 8.190 nan 0.000 0.451 325 L N 0.120 121.388 121.223 0.076 0.000 2.141 325 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 325 L C 2.427 179.338 176.870 0.068 0.000 1.094 325 L CA 1.964 56.921 54.840 0.194 0.000 0.763 325 L CB -1.148 41.141 42.059 0.384 0.000 0.908 325 L HN 0.474 nan 8.230 nan 0.000 0.437 326 G N -0.150 108.590 108.800 -0.101 0.000 2.414 326 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G C 1.326 175.998 174.900 -0.381 0.000 1.188 326 G CA 0.942 45.693 45.100 -0.581 0.000 0.783 326 G HN 0.400 nan 8.290 nan 0.000 0.537 327 N N 0.998 119.555 118.700 -0.238 0.000 2.149 327 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 327 N C 2.313 177.652 175.510 -0.285 0.000 1.019 327 N CA 1.740 54.670 53.050 -0.201 0.000 0.857 327 N CB -0.313 38.093 38.487 -0.136 0.000 0.997 327 N HN 0.255 nan 8.380 nan 0.000 0.426 328 A N -0.172 122.409 122.820 -0.398 0.000 1.969 328 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 328 A C 2.258 179.555 177.584 -0.478 0.000 1.169 328 A CA 1.665 53.301 52.037 -0.668 0.000 0.635 328 A CB -0.952 17.314 19.000 -1.223 0.000 0.810 328 A HN 0.450 nan 8.150 nan 0.000 0.445 329 A N -0.633 121.992 122.820 -0.325 0.000 1.898 329 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 329 A C 2.351 179.816 177.584 -0.199 0.000 1.183 329 A CA 1.531 53.444 52.037 -0.208 0.000 0.622 329 A CB -1.182 17.731 19.000 -0.144 0.000 0.824 329 A HN 0.653 nan 8.150 nan 0.000 0.444 330 G N -0.537 108.124 108.800 -0.233 0.000 2.422 330 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G C 1.150 175.954 174.900 -0.159 0.000 1.140 330 G CA 0.918 45.909 45.100 -0.183 0.000 0.775 330 G HN 0.344 nan 8.290 nan 0.000 0.545 331 L N 0.795 121.907 121.223 -0.184 0.000 2.599 331 L HA 0.307 4.647 4.340 -0.000 0.000 0.230 331 L C 2.003 178.784 176.870 -0.148 0.000 1.141 331 L CA 0.451 55.193 54.840 -0.163 0.000 0.877 331 L CB -0.564 41.385 42.059 -0.183 0.000 1.009 331 L HN 0.371 nan 8.230 nan 0.000 0.447 332 G N 0.619 109.328 108.800 -0.153 0.000 2.273 332 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G C 0.902 175.732 174.900 -0.117 0.000 1.047 332 G CA 0.758 45.790 45.100 -0.114 0.000 0.869 332 G HN 0.561 nan 8.290 nan 0.000 0.502 333 I N -2.746 117.706 120.570 -0.197 0.000 3.941 333 I HA 0.478 4.648 4.170 -0.000 0.000 0.321 333 I C 1.580 177.610 176.117 -0.144 0.000 1.284 333 I CA 0.256 61.448 61.300 -0.180 0.000 1.226 333 I CB -0.085 37.787 38.000 -0.212 0.000 1.045 333 I HN 0.426 nan 8.210 nan 0.000 0.420 334 M N 0.950 120.424 119.600 -0.211 0.000 2.513 334 M HA 0.804 5.284 4.480 -0.000 0.000 0.250 334 M C 0.496 176.853 176.300 0.096 0.000 1.145 334 M CA -0.117 55.169 55.300 -0.022 0.000 0.948 334 M CB 0.332 32.876 32.600 -0.094 0.000 1.405 334 M HN 0.108 nan 8.290 nan 0.000 0.546 335 G N 1.190 110.110 108.800 0.199 0.000 3.307 335 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 335 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 335 G C -0.745 174.240 174.900 0.142 0.000 0.983 335 G CA -0.523 44.669 45.100 0.154 0.000 0.804 335 G HN 0.856 nan 8.290 nan 0.000 0.531 336 E N 1.649 121.930 120.200 0.135 0.000 2.028 336 E HA 0.191 4.541 4.350 -0.000 0.000 0.275 336 E C -0.230 176.475 176.600 0.175 0.000 1.171 336 E CA -0.655 55.822 56.400 0.128 0.000 1.186 336 E CB 0.077 29.822 29.700 0.075 0.000 1.256 336 E HN 0.479 nan 8.360 nan 0.000 0.474 337 Y N 1.900 122.265 120.300 0.109 0.000 2.436 337 Y HA 0.066 4.616 4.550 -0.000 0.000 0.336 337 Y C 0.894 176.846 175.900 0.087 0.000 1.049 337 Y CA 0.049 58.227 58.100 0.130 0.000 1.294 337 Y CB 0.482 39.101 38.460 0.265 0.000 1.179 337 Y HN 0.178 nan 8.280 nan 0.000 0.520 338 R N 3.957 124.229 120.500 -0.380 0.000 2.391 338 R HA 0.123 4.463 4.340 -0.000 0.000 0.225 338 R C 0.522 176.535 176.300 -0.479 0.000 1.079 338 R CA 0.346 56.243 56.100 -0.338 0.000 1.147 338 R CB -0.248 29.928 30.300 -0.207 0.000 1.103 338 R HN 0.809 nan 8.270 nan 0.000 0.499 339 G N 0.339 108.654 108.800 -0.809 0.000 2.353 339 G HA2 0.223 4.183 3.960 -0.000 0.000 0.284 339 G HA3 0.223 4.183 3.960 -0.000 0.000 0.284 339 G C -0.437 174.382 174.900 -0.135 0.000 1.172 339 G CA -0.182 44.640 45.100 -0.464 0.000 0.854 339 G HN -0.017 nan 8.290 nan 0.000 0.485 340 T N 4.346 118.836 114.554 -0.106 0.000 2.797 340 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 340 T C -2.250 172.394 174.700 -0.094 0.000 0.991 340 T CA -0.918 61.111 62.100 -0.119 0.000 0.979 340 T CB 2.037 70.837 68.868 -0.114 0.000 0.943 340 T HN 0.450 nan 8.240 nan 0.000 0.444 341 P HA 0.337 nan 4.420 nan 0.000 0.281 341 P C 0.449 177.709 177.300 -0.066 0.000 1.252 341 P CA -0.524 62.516 63.100 -0.101 0.000 0.778 341 P CB 1.410 32.976 31.700 -0.223 0.000 0.895 342 R N 1.487 121.978 120.500 -0.015 0.000 2.115 342 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 342 R C 0.942 177.245 176.300 0.004 0.000 1.100 342 R CA 0.760 56.849 56.100 -0.018 0.000 0.980 342 R CB 0.025 30.308 30.300 -0.029 0.000 0.875 342 R HN 0.494 nan 8.270 nan 0.000 0.445 343 N N 0.869 119.595 118.700 0.043 0.000 2.511 343 N HA -0.017 4.723 4.740 -0.000 0.000 0.249 343 N C 0.132 175.693 175.510 0.087 0.000 0.971 343 N CA 0.016 53.121 53.050 0.091 0.000 0.938 343 N CB 1.850 40.453 38.487 0.192 0.000 1.131 343 N HN -0.032 nan 8.380 nan 0.000 0.505 344 Q N 2.482 122.316 119.800 0.055 0.000 2.079 344 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 344 Q C 0.677 176.748 176.000 0.118 0.000 0.974 344 Q CA 1.719 57.559 55.803 0.063 0.000 0.840 344 Q CB 0.186 28.937 28.738 0.022 0.000 0.898 344 Q HN 0.589 nan 8.270 nan 0.000 0.430 345 D N -0.295 120.150 120.400 0.076 0.000 2.117 345 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 345 D C 1.843 178.160 176.300 0.028 0.000 0.987 345 D CA 1.029 55.058 54.000 0.048 0.000 0.829 345 D CB -0.015 40.798 40.800 0.020 0.000 0.961 345 D HN 0.300 nan 8.370 nan 0.000 0.460 346 L N -0.065 121.173 121.223 0.025 0.000 2.109 346 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 346 L C 2.496 179.395 176.870 0.049 0.000 1.086 346 L CA 0.732 55.562 54.840 -0.016 0.000 0.760 346 L CB -0.295 41.760 42.059 -0.007 0.000 0.910 346 L HN 0.047 nan 8.230 nan 0.000 0.437 347 Y N 0.795 121.087 120.300 -0.013 0.000 2.114 347 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 347 Y C 2.304 178.197 175.900 -0.011 0.000 1.143 347 Y CA 1.869 59.965 58.100 -0.007 0.000 1.135 347 Y CB -0.148 38.316 38.460 0.007 0.000 0.980 347 Y HN 0.215 nan 8.280 nan 0.000 0.499 348 D N 0.331 120.798 120.400 0.112 0.000 2.144 348 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 348 D C 2.231 178.500 176.300 -0.052 0.000 0.984 348 D CA 1.461 55.470 54.000 0.016 0.000 0.834 348 D CB -0.486 40.371 40.800 0.094 0.000 0.955 348 D HN 0.523 nan 8.370 nan 0.000 0.465 349 A N 1.025 123.825 122.820 -0.033 0.000 1.930 349 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 349 A C 2.303 179.866 177.584 -0.035 0.000 1.175 349 A CA 1.857 53.876 52.037 -0.031 0.000 0.627 349 A CB -0.449 18.525 19.000 -0.042 0.000 0.815 349 A HN 0.235 nan 8.150 nan 0.000 0.443 350 A N -0.481 122.291 122.820 -0.080 0.000 1.929 350 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 350 A C 2.135 179.649 177.584 -0.116 0.000 1.176 350 A CA 1.640 53.630 52.037 -0.078 0.000 0.628 350 A CB -0.359 18.576 19.000 -0.108 0.000 0.816 350 A HN 0.441 nan 8.150 nan 0.000 0.444 351 K N -0.047 120.203 120.400 -0.249 0.000 2.057 351 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 351 K C 2.172 178.686 176.600 -0.143 0.000 1.049 351 K CA 1.200 57.318 56.287 -0.282 0.000 0.931 351 K CB -0.294 31.945 32.500 -0.434 0.000 0.714 351 K HN 0.366 nan 8.250 nan 0.000 0.440 352 A N 0.338 123.107 122.820 -0.084 0.000 1.877 352 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 352 A C 2.076 179.656 177.584 -0.008 0.000 1.186 352 A CA 1.394 53.409 52.037 -0.036 0.000 0.620 352 A CB -0.877 18.119 19.000 -0.006 0.000 0.822 352 A HN 0.530 nan 8.150 nan 0.000 0.443 353 Y N 0.508 120.757 120.300 -0.085 0.000 2.242 353 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 353 Y C 2.611 178.465 175.900 -0.078 0.000 1.137 353 Y CA 1.093 59.152 58.100 -0.069 0.000 1.181 353 Y CB -0.383 38.041 38.460 -0.059 0.000 0.989 353 Y HN 0.304 nan 8.280 nan 0.000 0.527 354 A N -0.025 122.760 122.820 -0.060 0.000 1.969 354 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 354 A C 2.045 179.524 177.584 -0.175 0.000 1.169 354 A CA 1.776 53.733 52.037 -0.132 0.000 0.635 354 A CB -0.600 18.335 19.000 -0.109 0.000 0.810 354 A HN 0.609 nan 8.150 nan 0.000 0.445 355 E N -0.564 119.545 120.200 -0.152 0.000 2.150 355 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 355 E C 2.164 178.673 176.600 -0.151 0.000 0.985 355 E CA 1.080 57.400 56.400 -0.133 0.000 0.814 355 E CB -0.100 29.539 29.700 -0.102 0.000 0.752 355 E HN 0.714 nan 8.360 nan 0.000 0.466 356 Q N 0.045 119.723 119.800 -0.204 0.000 2.245 356 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 356 Q C 2.140 177.973 176.000 -0.278 0.000 0.955 356 Q CA 0.491 56.158 55.803 -0.227 0.000 0.870 356 Q CB 0.180 28.770 28.738 -0.247 0.000 0.945 356 Q HN 0.304 nan 8.270 nan 0.000 0.461 357 L N 0.915 121.925 121.223 -0.354 0.000 2.093 357 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 357 L C 1.891 178.655 176.870 -0.175 0.000 1.085 357 L CA 1.199 55.860 54.840 -0.300 0.000 0.755 357 L CB -0.175 41.706 42.059 -0.297 0.000 0.904 357 L HN 0.178 nan 8.230 nan 0.000 0.435 358 K N -1.104 119.206 120.400 -0.150 0.000 2.522 358 K HA -0.013 4.307 4.320 -0.000 0.000 0.194 358 K C 1.133 177.679 176.600 -0.090 0.000 1.026 358 K CA 0.555 56.778 56.287 -0.107 0.000 1.119 358 K CB 0.328 32.770 32.500 -0.097 0.000 0.856 358 K HN 0.088 nan 8.250 nan 0.000 0.513 359 E N 0.164 120.305 120.200 -0.098 0.000 2.391 359 E HA 0.147 4.497 4.350 -0.000 0.000 0.206 359 E C 0.113 176.671 176.600 -0.070 0.000 0.851 359 E CA 0.084 56.438 56.400 -0.077 0.000 1.059 359 E CB 0.404 30.057 29.700 -0.077 0.000 1.065 359 E HN 0.275 nan 8.360 nan 0.000 0.512 360 N N -0.143 118.506 118.700 -0.084 0.000 2.460 360 N HA 0.475 5.215 4.740 -0.000 0.000 0.296 360 N C -0.003 175.470 175.510 -0.061 0.000 1.319 360 N CA 0.739 53.747 53.050 -0.069 0.000 0.945 360 N CB 0.422 38.861 38.487 -0.080 0.000 1.096 360 N HN 0.085 nan 8.380 nan 0.000 0.538 361 G N -0.292 108.477 108.800 -0.052 0.000 2.344 361 G HA2 0.076 4.036 3.960 -0.000 0.000 0.252 361 G HA3 0.076 4.036 3.960 -0.000 0.000 0.252 361 G C -1.188 173.686 174.900 -0.042 0.000 1.415 361 G CA -0.731 44.339 45.100 -0.050 0.000 1.224 361 G HN 0.309 nan 8.290 nan 0.000 0.616 362 V N 3.663 123.554 119.914 -0.039 0.000 2.532 362 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 362 V C 0.939 176.984 176.094 -0.082 0.000 1.041 362 V CA -1.264 61.017 62.300 -0.032 0.000 0.926 362 V CB 1.720 33.542 31.823 -0.001 0.000 0.992 362 V HN 0.587 nan 8.190 nan 0.000 0.457 363 I N 3.403 123.891 120.570 -0.137 0.000 2.471 363 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 363 I C 0.359 176.215 176.117 -0.435 0.000 1.079 363 I CA 0.173 61.254 61.300 -0.366 0.000 1.398 363 I CB 0.063 37.694 38.000 -0.616 0.000 1.403 363 I HN 0.630 nan 8.210 nan 0.000 0.530 364 N N 5.942 124.437 118.700 -0.342 0.000 2.558 364 N HA 0.146 4.886 4.740 -0.000 0.000 0.233 364 N C 0.356 175.729 175.510 -0.228 0.000 1.038 364 N CA -0.231 52.706 53.050 -0.189 0.000 0.934 364 N CB 0.284 38.718 38.487 -0.088 0.000 1.175 364 N HN 0.287 nan 8.380 nan 0.000 0.512 365 Y N 0.594 120.892 120.300 -0.003 0.000 2.509 365 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 365 Y C 2.364 178.262 175.900 -0.003 0.000 1.133 365 Y CA 0.751 58.849 58.100 -0.003 0.000 1.283 365 Y CB -0.005 38.454 38.460 -0.003 0.000 1.001 365 Y HN 0.569 nan 8.280 nan 0.000 0.555 366 S N -1.261 114.507 115.700 0.113 0.000 2.453 366 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 366 S C 1.883 176.503 174.600 0.034 0.000 1.005 366 S CA 1.007 59.247 58.200 0.066 0.000 0.949 366 S CB -0.978 62.251 63.200 0.049 0.000 0.774 366 S HN 0.213 nan 8.310 nan 0.000 0.510 367 V N 1.527 121.449 119.914 0.012 0.000 2.307 367 V HA 0.040 4.160 4.120 -0.000 0.000 0.245 367 V C 1.207 177.303 176.094 0.004 0.000 1.045 367 V CA 0.910 63.208 62.300 -0.003 0.000 1.024 367 V CB -0.994 30.812 31.823 -0.027 0.000 0.651 367 V HN 0.377 nan 8.190 nan 0.000 0.449 368 L N 0.800 122.029 121.223 0.011 0.000 2.439 368 L HA 0.142 4.482 4.340 -0.000 0.000 0.269 368 L C 0.281 177.169 176.870 0.030 0.000 1.179 368 L CA 0.437 55.289 54.840 0.020 0.000 0.828 368 L CB -0.180 41.899 42.059 0.034 0.000 1.106 368 L HN 0.134 nan 8.230 nan 0.000 0.467 369 D N 2.489 122.902 120.400 0.022 0.000 3.032 369 D HA 0.235 4.875 4.640 -0.000 0.000 0.241 369 D C -0.372 175.943 176.300 0.024 0.000 1.196 369 D CA 0.052 54.064 54.000 0.020 0.000 0.927 369 D CB -0.295 40.513 40.800 0.013 0.000 1.129 369 D HN 0.250 nan 8.370 nan 0.000 0.458 370 L N 0.412 121.656 121.223 0.035 0.000 2.416 370 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 370 L C 1.467 178.351 176.870 0.022 0.000 1.161 370 L CA 0.067 54.928 54.840 0.035 0.000 0.845 370 L CB 0.864 42.956 42.059 0.054 0.000 1.119 370 L HN 0.159 nan 8.230 nan 0.000 0.464 371 T N 0.956 115.519 114.554 0.015 0.000 3.244 371 T HA 0.213 4.563 4.350 -0.000 0.000 0.186 371 T C 0.483 175.185 174.700 0.003 0.000 0.768 371 T CA 0.146 62.251 62.100 0.008 0.000 2.211 371 T CB -0.007 68.865 68.868 0.006 0.000 2.114 371 T HN 0.606 nan 8.240 nan 0.000 0.420 372 A N 1.934 124.754 122.820 -0.000 0.000 2.376 372 A HA 0.419 4.739 4.320 -0.000 0.000 0.298 372 A C -0.101 177.477 177.584 -0.010 0.000 1.271 372 A CA -0.235 51.798 52.037 -0.006 0.000 0.926 372 A CB -0.571 18.426 19.000 -0.006 0.000 1.141 372 A HN 0.549 nan 8.150 nan 0.000 0.539 373 E N 1.709 121.898 120.200 -0.018 0.000 2.194 373 E HA 0.236 4.586 4.350 -0.000 0.000 0.284 373 E C 0.254 176.829 176.600 -0.042 0.000 1.035 373 E CA -0.021 56.360 56.400 -0.032 0.000 0.836 373 E CB 0.565 30.235 29.700 -0.050 0.000 1.070 373 E HN 0.739 nan 8.360 nan 0.000 0.401 374 E N 4.149 124.326 120.200 -0.039 0.000 2.714 374 E HA 0.147 4.497 4.350 -0.000 0.000 0.219 374 E C -0.190 176.383 176.600 -0.045 0.000 0.979 374 E CA -0.113 56.265 56.400 -0.038 0.000 1.092 374 E CB 0.483 30.170 29.700 -0.023 0.000 1.049 374 E HN 0.555 nan 8.360 nan 0.000 0.487 375 L N 0.000 121.184 121.223 -0.065 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 375 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 375 L CB 0.000 42.009 42.059 -0.084 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502