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 1de0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGWAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.503 177.584 -0.134 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 2 M N 3.655 123.187 119.600 -0.113 0.000 2.188 2 M HA 0.322 4.812 4.480 0.018 0.000 0.354 2 M C -0.029 176.175 176.300 -0.159 0.000 1.342 2 M CA 0.168 55.381 55.300 -0.145 0.000 1.117 2 M CB 0.236 32.802 32.600 -0.056 0.000 1.670 2 M HN 0.664 nan 8.290 nan 0.000 0.466 3 R N 4.963 125.296 120.500 -0.279 0.000 2.207 3 R HA 0.261 4.612 4.340 0.018 0.000 0.334 3 R C -0.897 175.347 176.300 -0.094 0.000 1.013 3 R CA -0.436 55.549 56.100 -0.193 0.000 0.858 3 R CB 0.912 31.047 30.300 -0.274 0.000 1.094 3 R HN 0.698 nan 8.270 nan 0.000 0.457 4 Q N 2.616 122.400 119.800 -0.026 0.000 2.349 4 Q HA 0.269 4.620 4.340 0.018 0.000 0.254 4 Q C -0.659 175.375 176.000 0.056 0.000 0.980 4 Q CA -0.243 55.581 55.803 0.035 0.000 0.924 4 Q CB 1.289 30.079 28.738 0.087 0.000 1.209 4 Q HN 0.589 nan 8.270 nan 0.000 0.445 5 C N 1.561 120.840 119.300 -0.035 0.000 2.667 5 C HA 0.965 5.436 4.460 0.018 0.000 0.323 5 C C -0.160 174.956 174.990 0.209 0.000 1.214 5 C CA -0.739 58.278 59.018 -0.002 0.000 1.721 5 C CB 1.527 29.050 27.740 -0.361 0.000 2.275 5 C HN 0.864 nan 8.230 nan 0.000 0.491 6 A N 1.494 124.534 122.820 0.366 0.000 2.449 6 A HA 0.837 5.168 4.320 0.018 0.000 0.302 6 A C -1.264 176.620 177.584 0.501 0.000 1.048 6 A CA -0.290 52.029 52.037 0.471 0.000 0.708 6 A CB 0.738 20.041 19.000 0.505 0.000 1.274 6 A HN 0.684 nan 8.150 nan 0.000 0.410 7 I N 2.422 123.230 120.570 0.397 0.000 2.330 7 I HA 0.305 4.486 4.170 0.018 0.000 0.286 7 I C -1.034 175.181 176.117 0.162 0.000 1.025 7 I CA -0.322 61.164 61.300 0.310 0.000 1.197 7 I CB -0.115 38.009 38.000 0.207 0.000 1.358 7 I HN 0.583 nan 8.210 nan 0.000 0.467 8 Y N 3.492 123.862 120.300 0.118 0.000 2.457 8 Y HA 0.790 5.349 4.550 0.016 0.000 0.333 8 Y C 0.903 176.814 175.900 0.019 0.000 1.119 8 Y CA -0.153 57.976 58.100 0.049 0.000 1.143 8 Y CB 2.276 40.759 38.460 0.039 0.000 1.230 8 Y HN 0.703 nan 8.280 nan 0.000 0.469 9 G N 1.673 110.547 108.800 0.122 0.000 2.358 9 G HA2 0.274 4.245 3.960 0.018 0.000 0.301 9 G HA3 0.274 4.245 3.960 0.018 0.000 0.301 9 G C -1.840 173.043 174.900 -0.028 0.000 1.539 9 G CA -1.359 43.770 45.100 0.049 0.000 0.893 9 G HN 0.642 nan 8.290 nan 0.000 0.636 10 K N -0.173 120.212 120.400 -0.025 0.000 2.120 10 K HA 0.686 5.016 4.320 0.018 0.000 0.245 10 K C 0.831 177.396 176.600 -0.059 0.000 1.024 10 K CA 0.010 56.265 56.287 -0.053 0.000 0.906 10 K CB 0.812 33.301 32.500 -0.019 0.000 1.051 10 K HN 0.927 nan 8.250 nan 0.000 0.491 11 G N -1.392 107.368 108.800 -0.067 0.000 2.599 11 G HA2 0.384 4.355 3.960 0.018 0.000 0.264 11 G HA3 0.384 4.355 3.960 0.018 0.000 0.264 11 G C 0.724 175.603 174.900 -0.034 0.000 1.200 11 G CA -0.520 44.546 45.100 -0.057 0.000 0.896 11 G HN 1.119 nan 8.290 nan 0.000 0.536 12 G N -0.723 108.058 108.800 -0.032 0.000 2.184 12 G HA2 -0.283 3.687 3.960 0.018 0.000 0.264 12 G HA3 -0.283 3.687 3.960 0.018 0.000 0.264 12 G C 0.918 175.805 174.900 -0.023 0.000 0.975 12 G CA 0.900 45.986 45.100 -0.023 0.000 0.642 12 G HN 1.644 nan 8.290 nan 0.000 0.536 13 I N -3.257 117.297 120.570 -0.027 0.000 3.974 13 I HA 0.582 4.763 4.170 0.018 0.000 0.334 13 I C 1.447 177.544 176.117 -0.034 0.000 1.437 13 I CA 0.352 61.635 61.300 -0.028 0.000 1.113 13 I CB 0.289 38.274 38.000 -0.026 0.000 1.063 13 I HN 1.078 nan 8.210 nan 0.000 0.400 14 G N 2.594 111.374 108.800 -0.034 0.000 2.147 14 G HA2 -0.341 3.629 3.960 0.018 0.000 0.244 14 G HA3 -0.341 3.629 3.960 0.018 0.000 0.244 14 G C 0.872 175.749 174.900 -0.038 0.000 1.005 14 G CA 0.657 45.736 45.100 -0.035 0.000 0.713 14 G HN 0.577 nan 8.290 nan 0.000 0.515 15 K N 0.894 121.271 120.400 -0.039 0.000 2.020 15 K HA -0.190 4.141 4.320 0.018 0.000 0.212 15 K C 2.912 179.480 176.600 -0.053 0.000 1.050 15 K CA 2.478 58.742 56.287 -0.038 0.000 0.929 15 K CB -0.349 32.128 32.500 -0.039 0.000 0.714 15 K HN 0.757 nan 8.250 nan 0.000 0.443 16 S N -0.465 115.199 115.700 -0.059 0.000 2.399 16 S HA -0.115 4.366 4.470 0.018 0.000 0.231 16 S C 1.903 176.447 174.600 -0.094 0.000 1.022 16 S CA 1.676 59.835 58.200 -0.069 0.000 0.983 16 S CB -0.602 62.563 63.200 -0.058 0.000 0.803 16 S HN 0.342 nan 8.310 nan 0.000 0.480 17 T N 2.140 116.640 114.554 -0.091 0.000 2.777 17 T HA -0.056 4.304 4.350 0.018 0.000 0.266 17 T C 1.982 176.571 174.700 -0.185 0.000 1.040 17 T CA 1.882 63.909 62.100 -0.121 0.000 1.141 17 T CB -0.941 67.879 68.868 -0.081 0.000 0.868 17 T HN 0.553 nan 8.240 nan 0.000 0.444 18 T N 1.831 116.308 114.554 -0.127 0.000 2.777 18 T HA -0.098 4.263 4.350 0.018 0.000 0.266 18 T C 2.295 176.867 174.700 -0.213 0.000 1.040 18 T CA 1.516 63.540 62.100 -0.127 0.000 1.141 18 T CB -0.650 68.213 68.868 -0.008 0.000 0.868 18 T HN 0.384 nan 8.240 nan 0.000 0.444 19 T N 2.224 116.668 114.554 -0.184 0.000 2.720 19 T HA -0.130 4.230 4.350 0.018 0.000 0.268 19 T C 2.144 176.661 174.700 -0.305 0.000 1.037 19 T CA 1.227 63.183 62.100 -0.241 0.000 1.144 19 T CB -0.260 68.521 68.868 -0.145 0.000 0.864 19 T HN 0.470 nan 8.240 nan 0.000 0.444 20 Q N 0.428 120.080 119.800 -0.247 0.000 2.123 20 Q HA -0.032 4.319 4.340 0.018 0.000 0.199 20 Q C 2.269 178.088 176.000 -0.302 0.000 0.966 20 Q CA 1.186 56.848 55.803 -0.234 0.000 0.845 20 Q CB -0.152 28.479 28.738 -0.178 0.000 0.907 20 Q HN 0.523 nan 8.270 nan 0.000 0.439 21 N N 0.327 118.758 118.700 -0.447 0.000 2.142 21 N HA -0.139 4.611 4.740 0.018 0.000 0.186 21 N C 1.590 176.792 175.510 -0.514 0.000 1.023 21 N CA 0.633 53.288 53.050 -0.659 0.000 0.852 21 N CB -0.041 37.586 38.487 -1.433 0.000 0.998 21 N HN 0.104 nan 8.380 nan 0.000 0.424 22 L N 0.442 121.401 121.223 -0.441 0.000 2.012 22 L HA -0.097 4.254 4.340 0.018 0.000 0.210 22 L C 1.728 178.376 176.870 -0.371 0.000 1.073 22 L CA 1.601 56.239 54.840 -0.337 0.000 0.748 22 L CB -0.738 41.080 42.059 -0.402 0.000 0.891 22 L HN -0.019 nan 8.230 nan 0.000 0.431 23 V N 0.312 119.970 119.914 -0.426 0.000 2.490 23 V HA -0.240 3.890 4.120 0.018 0.000 0.250 23 V C 2.823 178.824 176.094 -0.155 0.000 1.061 23 V CA 1.493 63.586 62.300 -0.345 0.000 1.064 23 V CB -1.178 30.453 31.823 -0.321 0.000 0.670 23 V HN 0.676 nan 8.190 nan 0.000 0.461 24 A N -0.058 122.697 122.820 -0.108 0.000 1.898 24 A HA -0.039 4.292 4.320 0.018 0.000 0.216 24 A C 2.428 180.067 177.584 0.091 0.000 1.181 24 A CA 1.735 53.814 52.037 0.070 0.000 0.620 24 A CB -0.709 18.313 19.000 0.036 0.000 0.819 24 A HN 0.545 nan 8.150 nan 0.000 0.442 25 A N -0.839 121.977 122.820 -0.007 0.000 1.972 25 A HA -0.038 4.293 4.320 0.018 0.000 0.219 25 A C 2.029 179.607 177.584 -0.009 0.000 1.169 25 A CA 1.707 53.752 52.037 0.014 0.000 0.635 25 A CB -0.463 18.538 19.000 0.001 0.000 0.810 25 A HN 0.445 nan 8.150 nan 0.000 0.446 26 L N -0.952 120.233 121.223 -0.063 0.000 2.217 26 L HA 0.071 4.422 4.340 0.018 0.000 0.211 26 L C 2.672 179.539 176.870 -0.005 0.000 1.107 26 L CA 1.636 56.439 54.840 -0.061 0.000 0.783 26 L CB -0.595 41.365 42.059 -0.165 0.000 0.919 26 L HN 0.361 nan 8.230 nan 0.000 0.442 27 A N -1.531 121.280 122.820 -0.015 0.000 1.975 27 A HA -0.130 4.201 4.320 0.018 0.000 0.215 27 A C 2.262 179.808 177.584 -0.063 0.000 1.170 27 A CA 1.011 53.020 52.037 -0.045 0.000 0.656 27 A CB -0.392 18.540 19.000 -0.115 0.000 0.821 27 A HN 0.455 nan 8.150 nan 0.000 0.449 28 E N -0.468 119.726 120.200 -0.011 0.000 2.110 28 E HA -0.186 4.175 4.350 0.018 0.000 0.193 28 E C 1.849 178.456 176.600 0.013 0.000 0.988 28 E CA 1.191 57.602 56.400 0.018 0.000 0.804 28 E CB -0.169 29.594 29.700 0.105 0.000 0.745 28 E HN 0.633 nan 8.360 nan 0.000 0.458 29 M N -0.836 118.775 119.600 0.019 0.000 2.700 29 M HA -0.029 4.461 4.480 0.018 0.000 0.249 29 M C 1.001 177.318 176.300 0.028 0.000 1.082 29 M CA 1.453 56.768 55.300 0.025 0.000 1.077 29 M CB 0.230 32.847 32.600 0.028 0.000 1.477 29 M HN 0.331 nan 8.290 nan 0.000 0.529 30 G N 0.481 109.290 108.800 0.015 0.000 2.176 30 G HA2 -0.215 3.756 3.960 0.018 0.000 0.232 30 G HA3 -0.215 3.756 3.960 0.018 0.000 0.232 30 G C -0.188 174.733 174.900 0.035 0.000 0.986 30 G CA 0.042 45.151 45.100 0.015 0.000 0.643 30 G HN 0.389 nan 8.290 nan 0.000 0.522 31 K N 0.444 120.886 120.400 0.069 0.000 2.237 31 K HA 0.610 4.940 4.320 0.018 0.000 0.270 31 K C 0.250 176.906 176.600 0.094 0.000 1.015 31 K CA -0.349 56.014 56.287 0.127 0.000 0.949 31 K CB 0.952 33.610 32.500 0.262 0.000 0.976 31 K HN 0.153 nan 8.250 nan 0.000 0.472 32 K N 1.772 122.231 120.400 0.097 0.000 2.264 32 K HA 0.344 4.675 4.320 0.018 0.000 0.277 32 K C -1.292 175.380 176.600 0.120 0.000 1.067 32 K CA -0.367 55.958 56.287 0.064 0.000 0.900 32 K CB 0.511 33.029 32.500 0.030 0.000 1.124 32 K HN 0.282 nan 8.250 nan 0.000 0.469 33 V N 4.994 124.973 119.914 0.109 0.000 2.823 33 V HA 0.505 4.636 4.120 0.018 0.000 0.312 33 V C -0.658 175.486 176.094 0.084 0.000 1.072 33 V CA -0.983 61.416 62.300 0.164 0.000 0.937 33 V CB 1.929 33.868 31.823 0.192 0.000 1.013 33 V HN 0.821 nan 8.190 nan 0.000 0.430 34 M N 4.536 124.188 119.600 0.087 0.000 2.253 34 M HA 0.636 5.127 4.480 0.018 0.000 0.314 34 M C -1.619 174.697 176.300 0.028 0.000 1.019 34 M CA -0.432 54.875 55.300 0.013 0.000 0.932 34 M CB 1.458 34.020 32.600 -0.063 0.000 1.606 34 M HN 0.569 nan 8.290 nan 0.000 0.430 35 I N 5.340 125.917 120.570 0.011 0.000 2.331 35 I HA 0.347 4.528 4.170 0.018 0.000 0.292 35 I C -0.823 175.287 176.117 -0.011 0.000 0.998 35 I CA -0.858 60.452 61.300 0.016 0.000 1.267 35 I CB 1.477 39.478 38.000 0.002 0.000 1.386 35 I HN 0.377 nan 8.210 nan 0.000 0.476 36 V N 5.872 125.774 119.914 -0.019 0.000 2.304 36 V HA 0.375 4.506 4.120 0.018 0.000 0.278 36 V C 0.712 176.883 176.094 0.128 0.000 1.018 36 V CA -0.662 61.666 62.300 0.047 0.000 0.814 36 V CB 1.124 32.978 31.823 0.052 0.000 1.021 36 V HN 0.899 nan 8.190 nan 0.000 0.440 37 G N 2.376 111.234 108.800 0.096 0.000 2.378 37 G HA2 0.320 4.291 3.960 0.018 0.000 0.255 37 G HA3 0.320 4.291 3.960 0.018 0.000 0.255 37 G C 0.447 175.425 174.900 0.130 0.000 1.270 37 G CA -0.105 45.050 45.100 0.092 0.000 0.876 37 G HN 0.840 nan 8.290 nan 0.000 0.521 38 C N 1.898 121.282 119.300 0.139 0.000 3.525 38 C HA 0.275 4.746 4.460 0.018 0.000 0.289 38 C C 0.531 175.664 174.990 0.238 0.000 1.496 38 C CA -0.961 58.177 59.018 0.201 0.000 1.804 38 C CB -0.809 27.074 27.740 0.239 0.000 2.708 38 C HN 0.635 nan 8.230 nan 0.000 0.642 39 D N 1.857 122.323 120.400 0.109 0.000 2.264 39 D HA 0.160 4.810 4.640 0.018 0.000 0.249 39 D C -1.595 174.779 176.300 0.124 0.000 1.070 39 D CA -0.861 53.176 54.000 0.061 0.000 0.912 39 D CB 1.900 42.679 40.800 -0.035 0.000 1.193 39 D HN -0.023 nan 8.370 nan 0.000 0.427 40 P HA -0.124 nan 4.420 nan 0.000 0.217 40 P C -0.073 177.269 177.300 0.070 0.000 1.148 40 P CA 1.408 64.590 63.100 0.136 0.000 0.828 40 P CB 0.226 32.018 31.700 0.154 0.000 0.783 41 K N -0.174 120.251 120.400 0.042 0.000 2.205 41 K HA 0.424 4.755 4.320 0.018 0.000 0.279 41 K C 0.469 177.080 176.600 0.018 0.000 1.027 41 K CA -0.424 55.875 56.287 0.020 0.000 0.932 41 K CB 0.625 33.127 32.500 0.003 0.000 1.032 41 K HN -0.146 nan 8.250 nan 0.000 0.466 42 A N 2.519 125.347 122.820 0.013 0.000 2.268 42 A HA -0.063 4.268 4.320 0.018 0.000 0.221 42 A C 0.755 178.339 177.584 -0.000 0.000 1.287 42 A CA 0.321 52.364 52.037 0.011 0.000 0.902 42 A CB -0.826 18.179 19.000 0.007 0.000 0.877 42 A HN 0.797 nan 8.150 nan 0.000 0.487 43 D N -0.696 119.699 120.400 -0.007 0.000 2.384 43 D HA -0.090 4.561 4.640 0.018 0.000 0.222 43 D C 1.249 177.533 176.300 -0.026 0.000 0.976 43 D CA 1.249 55.238 54.000 -0.019 0.000 0.915 43 D CB -0.611 40.174 40.800 -0.026 0.000 0.896 43 D HN 0.248 nan 8.370 nan 0.000 0.523 44 S N -0.864 114.826 115.700 -0.018 0.000 2.522 44 S HA -0.045 4.436 4.470 0.018 0.000 0.227 44 S C 1.646 176.227 174.600 -0.031 0.000 0.986 44 S CA 1.234 59.420 58.200 -0.024 0.000 0.929 44 S CB -0.146 63.053 63.200 -0.002 0.000 0.769 44 S HN 0.689 nan 8.310 nan 0.000 0.529 45 T N -1.938 112.599 114.554 -0.027 0.000 3.043 45 T HA 0.331 4.691 4.350 0.018 0.000 0.272 45 T C 1.278 175.954 174.700 -0.040 0.000 0.990 45 T CA -0.424 61.656 62.100 -0.033 0.000 0.897 45 T CB 0.115 68.970 68.868 -0.022 0.000 1.111 45 T HN 0.023 nan 8.240 nan 0.000 0.529 46 R N 0.924 121.403 120.500 -0.035 0.000 2.096 46 R HA 0.228 4.579 4.340 0.018 0.000 0.235 46 R C 2.041 178.323 176.300 -0.031 0.000 1.127 46 R CA 1.386 57.469 56.100 -0.028 0.000 0.968 46 R CB -0.596 29.691 30.300 -0.022 0.000 0.861 46 R HN 0.378 nan 8.270 nan 0.000 0.440 47 L N 0.087 121.282 121.223 -0.048 0.000 2.291 47 L HA -0.082 4.269 4.340 0.018 0.000 0.214 47 L C 1.772 178.595 176.870 -0.078 0.000 1.120 47 L CA 0.425 55.235 54.840 -0.050 0.000 0.799 47 L CB -0.203 41.806 42.059 -0.083 0.000 0.925 47 L HN 0.192 nan 8.230 nan 0.000 0.446 48 I N -0.241 120.273 120.570 -0.092 0.000 2.703 48 I HA -0.117 4.064 4.170 0.018 0.000 0.259 48 I C 2.071 178.062 176.117 -0.211 0.000 1.151 48 I CA 1.339 62.576 61.300 -0.105 0.000 1.470 48 I CB -0.334 37.634 38.000 -0.054 0.000 1.112 48 I HN 0.255 nan 8.210 nan 0.000 0.437 49 L N -0.738 120.381 121.223 -0.173 0.000 2.585 49 L HA 0.125 4.476 4.340 0.018 0.000 0.226 49 L C 0.219 176.993 176.870 -0.160 0.000 1.113 49 L CA 0.105 54.842 54.840 -0.172 0.000 0.876 49 L CB -0.578 41.440 42.059 -0.068 0.000 1.072 49 L HN 0.330 nan 8.230 nan 0.000 0.468 50 H N -0.958 118.108 119.070 -0.006 0.000 2.770 50 H HA -0.170 4.397 4.556 0.018 0.000 0.309 50 H C 0.570 175.889 175.328 -0.015 0.000 1.206 50 H CA 0.228 56.267 56.048 -0.015 0.000 1.147 50 H CB -1.287 28.471 29.762 -0.006 0.000 1.422 50 H HN 0.303 nan 8.280 nan 0.000 0.420 51 S N -0.548 115.189 115.700 0.061 0.000 2.608 51 S HA 0.315 4.795 4.470 0.018 0.000 0.291 51 S C 1.342 175.952 174.600 0.017 0.000 1.146 51 S CA -0.685 57.533 58.200 0.030 0.000 1.043 51 S CB 1.971 65.175 63.200 0.007 0.000 1.037 51 S HN 0.469 nan 8.310 nan 0.000 0.520 52 K N 1.977 122.383 120.400 0.011 0.000 2.116 52 K HA 0.316 4.646 4.320 0.018 0.000 0.203 52 K C 0.039 176.638 176.600 -0.002 0.000 1.052 52 K CA 0.907 57.195 56.287 0.002 0.000 0.952 52 K CB 0.074 32.574 32.500 0.001 0.000 0.729 52 K HN 0.678 nan 8.250 nan 0.000 0.446 53 A N 0.791 123.610 122.820 -0.001 0.000 2.547 53 A HA 0.188 4.518 4.320 0.018 0.000 0.298 53 A C -1.636 175.946 177.584 -0.003 0.000 1.062 53 A CA -0.728 51.307 52.037 -0.003 0.000 0.748 53 A CB 1.173 20.171 19.000 -0.003 0.000 1.288 53 A HN 0.208 nan 8.150 nan 0.000 0.396 54 Q N 1.323 121.120 119.800 -0.005 0.000 2.259 54 Q HA 0.270 4.621 4.340 0.018 0.000 0.246 54 Q C -0.324 175.671 176.000 -0.007 0.000 0.920 54 Q CA -0.392 55.408 55.803 -0.006 0.000 0.895 54 Q CB 0.525 29.259 28.738 -0.007 0.000 1.220 54 Q HN 0.796 nan 8.270 nan 0.000 0.439 55 N N 1.929 120.623 118.700 -0.010 0.000 2.452 55 N HA 0.048 4.799 4.740 0.018 0.000 0.266 55 N C -0.361 175.135 175.510 -0.022 0.000 1.175 55 N CA -0.134 52.907 53.050 -0.016 0.000 0.945 55 N CB 0.772 39.247 38.487 -0.020 0.000 1.063 55 N HN 0.558 nan 8.380 nan 0.000 0.472 56 T N -0.632 113.908 114.554 -0.023 0.000 2.849 56 T HA 0.261 4.622 4.350 0.018 0.000 0.284 56 T C 1.435 176.099 174.700 -0.059 0.000 1.004 56 T CA -0.694 61.390 62.100 -0.027 0.000 1.021 56 T CB 0.764 69.625 68.868 -0.012 0.000 1.013 56 T HN 0.321 nan 8.240 nan 0.000 0.527 57 I N 0.485 121.009 120.570 -0.076 0.000 2.286 57 I HA -0.126 4.055 4.170 0.018 0.000 0.248 57 I C 2.629 178.676 176.117 -0.117 0.000 1.115 57 I CA 1.295 62.506 61.300 -0.147 0.000 1.392 57 I CB -0.340 37.566 38.000 -0.158 0.000 1.065 57 I HN 0.671 nan 8.210 nan 0.000 0.418 58 M N 0.936 120.496 119.600 -0.067 0.000 2.080 58 M HA -0.263 4.228 4.480 0.018 0.000 0.260 58 M C 2.233 178.505 176.300 -0.048 0.000 1.068 58 M CA 2.040 57.309 55.300 -0.051 0.000 1.109 58 M CB -0.299 32.285 32.600 -0.027 0.000 1.342 58 M HN 0.283 nan 8.290 nan 0.000 0.405 59 E N -1.123 119.052 120.200 -0.042 0.000 2.216 59 E HA -0.166 4.195 4.350 0.018 0.000 0.192 59 E C 1.772 178.345 176.600 -0.045 0.000 0.988 59 E CA 1.144 57.523 56.400 -0.035 0.000 0.834 59 E CB -0.440 29.245 29.700 -0.025 0.000 0.772 59 E HN 0.542 nan 8.360 nan 0.000 0.479 60 M N 0.678 120.239 119.600 -0.064 0.000 2.447 60 M HA 0.145 4.636 4.480 0.018 0.000 0.264 60 M C 2.262 178.512 176.300 -0.083 0.000 1.095 60 M CA 0.965 56.222 55.300 -0.072 0.000 1.125 60 M CB 0.260 32.804 32.600 -0.094 0.000 1.389 60 M HN 0.280 nan 8.290 nan 0.000 0.459 61 A N 0.404 123.168 122.820 -0.093 0.000 1.930 61 A HA 0.125 4.455 4.320 0.018 0.000 0.215 61 A C 2.345 179.898 177.584 -0.051 0.000 1.176 61 A CA 1.449 53.436 52.037 -0.084 0.000 0.632 61 A CB -0.662 18.285 19.000 -0.089 0.000 0.819 61 A HN 0.426 nan 8.150 nan 0.000 0.445 62 A N -0.346 122.448 122.820 -0.044 0.000 1.933 62 A HA -0.140 4.190 4.320 0.018 0.000 0.218 62 A C 1.993 179.562 177.584 -0.025 0.000 1.175 62 A CA 1.693 53.712 52.037 -0.030 0.000 0.628 62 A CB -0.341 18.643 19.000 -0.025 0.000 0.814 62 A HN 0.437 nan 8.150 nan 0.000 0.444 63 E N -0.241 119.942 120.200 -0.029 0.000 2.028 63 E HA -0.036 4.325 4.350 0.018 0.000 0.190 63 E C 2.077 178.665 176.600 -0.021 0.000 0.984 63 E CA 1.265 57.651 56.400 -0.023 0.000 0.800 63 E CB -0.447 29.238 29.700 -0.024 0.000 0.758 63 E HN 0.515 nan 8.360 nan 0.000 0.448 64 A N -0.217 122.587 122.820 -0.027 0.000 2.259 64 A HA 0.333 4.664 4.320 0.018 0.000 0.208 64 A C 1.499 179.074 177.584 -0.015 0.000 1.201 64 A CA 1.313 53.339 52.037 -0.020 0.000 0.824 64 A CB -0.232 18.754 19.000 -0.024 0.000 0.838 64 A HN 0.322 nan 8.150 nan 0.000 0.485 65 G N -1.367 107.423 108.800 -0.017 0.000 5.219 65 G HA2 -0.235 3.735 3.960 0.018 0.000 0.267 65 G HA3 -0.235 3.735 3.960 0.018 0.000 0.267 65 G C 0.577 175.468 174.900 -0.015 0.000 1.495 65 G CA 0.538 45.631 45.100 -0.012 0.000 0.988 65 G HN 1.169 nan 8.290 nan 0.000 0.707 66 T N -0.136 114.411 114.554 -0.011 0.000 2.930 66 T HA 0.572 4.932 4.350 0.018 0.000 0.290 66 T C 1.925 176.614 174.700 -0.019 0.000 1.052 66 T CA 0.834 62.928 62.100 -0.011 0.000 1.017 66 T CB 1.610 70.481 68.868 0.004 0.000 1.137 66 T HN 1.496 nan 8.240 nan 0.000 0.511 67 V N 1.450 121.349 119.914 -0.024 0.000 2.453 67 V HA -0.101 4.030 4.120 0.018 0.000 0.252 67 V C 1.912 178.018 176.094 0.020 0.000 1.068 67 V CA 1.965 64.231 62.300 -0.056 0.000 1.070 67 V CB -1.035 30.768 31.823 -0.034 0.000 0.664 67 V HN 0.918 nan 8.190 nan 0.000 0.461 68 E N 0.396 120.647 120.200 0.085 0.000 2.268 68 E HA -0.149 4.212 4.350 0.018 0.000 0.195 68 E C 1.766 178.437 176.600 0.118 0.000 0.995 68 E CA 1.115 57.601 56.400 0.142 0.000 0.836 68 E CB -0.226 29.530 29.700 0.094 0.000 0.763 68 E HN 0.674 nan 8.360 nan 0.000 0.491 69 D N 0.675 121.111 120.400 0.059 0.000 2.312 69 D HA -0.061 4.589 4.640 0.018 0.000 0.211 69 D C 0.619 176.947 176.300 0.046 0.000 0.964 69 D CA 0.554 54.580 54.000 0.043 0.000 0.877 69 D CB 0.124 40.934 40.800 0.016 0.000 0.924 69 D HN 0.137 nan 8.370 nan 0.000 0.515 70 L N 0.140 121.387 121.223 0.040 0.000 2.343 70 L HA 0.571 4.922 4.340 0.018 0.000 0.275 70 L C 0.169 177.148 176.870 0.182 0.000 1.056 70 L CA -0.726 54.136 54.840 0.036 0.000 0.804 70 L CB 0.288 42.292 42.059 -0.092 0.000 1.203 70 L HN -0.365 nan 8.230 nan 0.000 0.440 71 E N 0.674 120.961 120.200 0.144 0.000 2.301 71 E HA 0.225 4.585 4.350 0.018 0.000 0.275 71 E C 0.777 177.529 176.600 0.254 0.000 1.030 71 E CA -0.454 56.055 56.400 0.181 0.000 0.852 71 E CB 1.449 31.203 29.700 0.090 0.000 1.060 71 E HN 0.607 nan 8.360 nan 0.000 0.401 72 L N 3.570 124.956 121.223 0.272 0.000 2.081 72 L HA -0.214 4.136 4.340 0.018 0.000 0.212 72 L C 1.656 178.604 176.870 0.130 0.000 1.080 72 L CA 2.098 57.083 54.840 0.241 0.000 0.754 72 L CB -0.464 41.621 42.059 0.043 0.000 0.893 72 L HN 0.754 nan 8.230 nan 0.000 0.433 73 E N -2.123 118.123 120.200 0.077 0.000 2.333 73 E HA -0.217 4.144 4.350 0.018 0.000 0.198 73 E C 1.013 177.637 176.600 0.040 0.000 1.007 73 E CA 1.338 57.764 56.400 0.043 0.000 0.845 73 E CB -0.360 29.357 29.700 0.029 0.000 0.766 73 E HN 0.533 nan 8.360 nan 0.000 0.507 74 D N 0.197 120.628 120.400 0.052 0.000 2.366 74 D HA 0.043 4.694 4.640 0.018 0.000 0.205 74 D C 1.756 178.066 176.300 0.016 0.000 1.022 74 D CA 0.265 54.281 54.000 0.026 0.000 0.868 74 D CB 0.767 41.576 40.800 0.014 0.000 0.953 74 D HN 0.130 nan 8.370 nan 0.000 0.514 75 V N 0.659 120.601 119.914 0.046 0.000 2.403 75 V HA 0.093 4.224 4.120 0.018 0.000 0.239 75 V C 1.047 177.167 176.094 0.043 0.000 1.041 75 V CA 0.182 62.502 62.300 0.033 0.000 1.051 75 V CB 0.353 32.220 31.823 0.075 0.000 0.704 75 V HN 0.059 nan 8.190 nan 0.000 0.472 76 L N 1.821 123.081 121.223 0.062 0.000 2.313 76 L HA 0.388 4.739 4.340 0.018 0.000 0.282 76 L C -0.375 176.500 176.870 0.008 0.000 1.092 76 L CA 0.042 54.896 54.840 0.024 0.000 0.831 76 L CB 0.499 42.565 42.059 0.011 0.000 1.159 76 L HN 0.064 nan 8.230 nan 0.000 0.442 77 K N 4.198 124.596 120.400 -0.003 0.000 2.376 77 K HA 0.658 4.989 4.320 0.018 0.000 0.257 77 K C -0.833 175.755 176.600 -0.020 0.000 0.939 77 K CA -0.288 55.993 56.287 -0.009 0.000 0.809 77 K CB 2.084 34.579 32.500 -0.009 0.000 1.121 77 K HN 0.591 nan 8.250 nan 0.000 0.425 78 A N 1.991 124.798 122.820 -0.022 0.000 2.310 78 A HA 0.757 5.087 4.320 0.018 0.000 0.299 78 A C 0.355 177.916 177.584 -0.037 0.000 1.147 78 A CA 0.240 52.258 52.037 -0.031 0.000 0.818 78 A CB 0.767 19.749 19.000 -0.031 0.000 1.096 78 A HN 0.740 nan 8.150 nan 0.000 0.495 79 G N -0.545 108.228 108.800 -0.046 0.000 3.302 79 G HA2 0.438 4.408 3.960 0.018 0.000 0.170 79 G HA3 0.438 4.408 3.960 0.018 0.000 0.170 79 G C -0.456 174.425 174.900 -0.030 0.000 1.119 79 G CA -0.541 44.523 45.100 -0.060 0.000 0.826 79 G HN 0.812 nan 8.290 nan 0.000 0.646 80 Y N 1.114 121.328 120.300 -0.143 0.000 2.712 80 Y HA 0.299 4.860 4.550 0.017 0.000 0.333 80 Y C 1.405 177.272 175.900 -0.055 0.000 1.225 80 Y CA 1.331 59.379 58.100 -0.087 0.000 1.499 80 Y CB 0.559 38.968 38.460 -0.086 0.000 1.288 80 Y HN 1.252 nan 8.280 nan 0.000 0.575 81 G N 3.337 111.671 108.800 -0.777 0.000 2.187 81 G HA2 -0.190 3.781 3.960 0.018 0.000 0.261 81 G HA3 -0.190 3.781 3.960 0.018 0.000 0.261 81 G C 0.930 175.666 174.900 -0.273 0.000 1.000 81 G CA 0.673 45.392 45.100 -0.635 0.000 0.718 81 G HN 2.173 nan 8.290 nan 0.000 0.519 82 G N -2.347 106.345 108.800 -0.181 0.000 2.203 82 G HA2 -0.061 3.910 3.960 0.018 0.000 0.263 82 G HA3 -0.061 3.910 3.960 0.018 0.000 0.263 82 G C 0.515 175.370 174.900 -0.074 0.000 1.012 82 G CA 0.581 45.621 45.100 -0.100 0.000 0.749 82 G HN 1.666 nan 8.290 nan 0.000 0.512 83 V N 0.851 120.719 119.914 -0.076 0.000 2.485 83 V HA 0.149 4.279 4.120 0.018 0.000 0.287 83 V C 1.154 177.228 176.094 -0.034 0.000 1.022 83 V CA 0.330 62.606 62.300 -0.041 0.000 1.067 83 V CB 0.804 32.611 31.823 -0.027 0.000 0.967 83 V HN 0.396 nan 8.190 nan 0.000 0.479 84 K N 3.924 124.307 120.400 -0.028 0.000 2.350 84 K HA 0.402 4.732 4.320 0.018 0.000 0.279 84 K C -0.663 175.919 176.600 -0.029 0.000 1.027 84 K CA -0.284 55.983 56.287 -0.033 0.000 0.969 84 K CB 0.623 33.096 32.500 -0.045 0.000 0.954 84 K HN 0.655 nan 8.250 nan 0.000 0.474 85 C N 3.076 122.360 119.300 -0.026 0.000 2.381 85 C HA 0.439 4.909 4.460 0.018 0.000 0.328 85 C C -0.399 174.586 174.990 -0.008 0.000 1.190 85 C CA -0.917 58.090 59.018 -0.019 0.000 1.369 85 C CB 0.639 28.366 27.740 -0.023 0.000 2.029 85 C HN 0.488 nan 8.230 nan 0.000 0.448 86 V N 2.667 122.582 119.914 0.002 0.000 2.680 86 V HA 0.649 4.780 4.120 0.018 0.000 0.309 86 V C -0.628 175.484 176.094 0.030 0.000 1.052 86 V CA -0.385 61.928 62.300 0.021 0.000 0.908 86 V CB 2.194 34.041 31.823 0.039 0.000 1.001 86 V HN 0.800 nan 8.190 nan 0.000 0.431 87 E N 1.200 121.417 120.200 0.027 0.000 2.244 87 E HA 0.393 4.753 4.350 0.018 0.000 0.260 87 E C 0.596 177.215 176.600 0.032 0.000 0.884 87 E CA 0.040 56.459 56.400 0.032 0.000 0.777 87 E CB 1.966 31.676 29.700 0.016 0.000 1.197 87 E HN 0.682 nan 8.360 nan 0.000 0.416 88 S N 2.785 118.519 115.700 0.056 0.000 2.470 88 S HA 0.307 4.788 4.470 0.018 0.000 0.225 88 S C 1.023 175.635 174.600 0.021 0.000 1.006 88 S CA 0.311 58.538 58.200 0.043 0.000 0.934 88 S CB -0.344 62.904 63.200 0.079 0.000 0.778 88 S HN 1.028 nan 8.310 nan 0.000 0.517 89 G N -0.126 108.695 108.800 0.034 0.000 2.719 89 G HA2 0.312 4.283 3.960 0.018 0.000 0.686 89 G HA3 0.312 4.283 3.960 0.018 0.000 0.686 89 G C 0.024 174.950 174.900 0.044 0.000 1.201 89 G CA -0.647 44.469 45.100 0.027 0.000 0.768 89 G HN 0.945 nan 8.290 nan 0.000 0.629 90 G N 1.540 110.373 108.800 0.054 0.000 2.634 90 G HA2 0.721 4.691 3.960 0.018 0.000 0.255 90 G HA3 0.721 4.691 3.960 0.018 0.000 0.255 90 G C -1.441 173.478 174.900 0.032 0.000 1.205 90 G CA -0.260 44.887 45.100 0.078 0.000 0.884 90 G HN 0.776 nan 8.290 nan 0.000 0.549 91 P HA 0.065 nan 4.420 nan 0.000 0.268 91 P C -0.307 176.997 177.300 0.006 0.000 1.204 91 P CA -0.065 63.026 63.100 -0.015 0.000 0.768 91 P CB 1.037 32.717 31.700 -0.035 0.000 0.842 92 E N 4.192 124.387 120.200 -0.008 0.000 2.166 92 E HA 0.170 4.530 4.350 0.018 0.000 0.279 92 E C -2.055 174.547 176.600 0.002 0.000 1.095 92 E CA -1.852 54.547 56.400 -0.002 0.000 0.888 92 E CB 0.106 29.799 29.700 -0.011 0.000 1.041 92 E HN 0.275 nan 8.360 nan 0.000 0.414 93 P HA 0.009 nan 4.420 nan 0.000 0.261 93 P C 0.618 177.924 177.300 0.010 0.000 1.183 93 P CA 0.840 63.949 63.100 0.015 0.000 0.761 93 P CB 0.589 32.300 31.700 0.017 0.000 0.785 94 G N 1.510 110.317 108.800 0.012 0.000 2.299 94 G HA2 -0.198 3.772 3.960 0.018 0.000 0.237 94 G HA3 -0.198 3.772 3.960 0.018 0.000 0.237 94 G C 0.077 174.979 174.900 0.002 0.000 1.027 94 G CA 0.198 45.303 45.100 0.009 0.000 0.619 94 G HN 0.769 nan 8.290 nan 0.000 0.513 95 V N -2.247 117.665 119.914 -0.003 0.000 3.001 95 V HA 1.004 5.135 4.120 0.018 0.000 0.314 95 V C 0.736 176.817 176.094 -0.021 0.000 1.099 95 V CA 0.128 62.421 62.300 -0.011 0.000 0.989 95 V CB 1.354 33.170 31.823 -0.011 0.000 1.040 95 V HN 2.402 nan 8.190 nan 0.000 0.434 96 G N -0.033 108.749 108.800 -0.030 0.000 2.758 96 G HA2 -0.088 3.883 3.960 0.018 0.000 0.686 96 G HA3 -0.088 3.883 3.960 0.018 0.000 0.686 96 G C -0.300 174.557 174.900 -0.072 0.000 1.389 96 G CA -0.280 44.791 45.100 -0.048 0.000 0.845 96 G HN 1.982 nan 8.290 nan 0.000 0.572 97 C N 1.600 120.842 119.300 -0.097 0.000 2.388 97 C HA 0.723 5.194 4.460 0.018 0.000 0.362 97 C C 2.079 176.931 174.990 -0.229 0.000 1.266 97 C CA 0.678 59.606 59.018 -0.149 0.000 2.028 97 C CB 0.287 27.946 27.740 -0.135 0.000 2.440 97 C HN 1.955 nan 8.230 nan 0.000 0.547 98 A N 4.229 126.829 122.820 -0.367 0.000 1.969 98 A HA 0.094 4.425 4.320 0.018 0.000 0.218 98 A C 2.104 179.299 177.584 -0.649 0.000 1.169 98 A CA 1.948 53.642 52.037 -0.572 0.000 0.635 98 A CB -0.900 17.510 19.000 -0.983 0.000 0.810 98 A HN 1.213 nan 8.150 nan 0.000 0.445 99 G N -0.535 107.917 108.800 -0.580 0.000 2.402 99 G HA2 -0.207 3.764 3.960 0.018 0.000 0.216 99 G HA3 -0.207 3.764 3.960 0.018 0.000 0.216 99 G C 1.715 176.486 174.900 -0.216 0.000 1.162 99 G CA 0.926 45.800 45.100 -0.376 0.000 0.777 99 G HN 0.558 nan 8.290 nan 0.000 0.539 100 R N 0.247 120.640 120.500 -0.178 0.000 2.092 100 R HA 0.019 4.370 4.340 0.018 0.000 0.231 100 R C 2.661 178.902 176.300 -0.098 0.000 1.119 100 R CA 1.497 57.529 56.100 -0.113 0.000 0.970 100 R CB -0.598 29.648 30.300 -0.091 0.000 0.864 100 R HN 0.291 nan 8.270 nan 0.000 0.440 101 G N -0.261 108.466 108.800 -0.121 0.000 2.422 101 G HA2 -0.163 3.808 3.960 0.018 0.000 0.218 101 G HA3 -0.163 3.808 3.960 0.018 0.000 0.218 101 G C 1.321 176.187 174.900 -0.057 0.000 1.140 101 G CA 0.674 45.724 45.100 -0.083 0.000 0.775 101 G HN 0.212 nan 8.290 nan 0.000 0.545 102 V N 1.722 121.584 119.914 -0.087 0.000 2.323 102 V HA -0.136 3.995 4.120 0.018 0.000 0.244 102 V C 2.743 178.836 176.094 -0.002 0.000 1.041 102 V CA 1.835 64.118 62.300 -0.028 0.000 1.025 102 V CB -0.333 31.460 31.823 -0.049 0.000 0.656 102 V HN 0.564 nan 8.190 nan 0.000 0.451 103 I N -1.731 118.817 120.570 -0.036 0.000 2.676 103 I HA -0.088 4.093 4.170 0.018 0.000 0.259 103 I C 2.110 178.239 176.117 0.020 0.000 1.194 103 I CA 1.608 62.896 61.300 -0.020 0.000 1.473 103 I CB -1.348 36.620 38.000 -0.055 0.000 1.096 103 I HN 0.082 nan 8.210 nan 0.000 0.443 104 T N 1.246 115.809 114.554 0.016 0.000 2.788 104 T HA -0.069 4.291 4.350 0.018 0.000 0.268 104 T C 2.081 176.842 174.700 0.101 0.000 1.044 104 T CA 1.663 63.788 62.100 0.043 0.000 1.139 104 T CB -0.418 68.458 68.868 0.013 0.000 0.867 104 T HN 0.597 nan 8.240 nan 0.000 0.454 105 A N 0.893 123.772 122.820 0.098 0.000 1.930 105 A HA 0.063 4.393 4.320 0.018 0.000 0.217 105 A C 2.258 179.995 177.584 0.255 0.000 1.175 105 A CA 0.939 53.068 52.037 0.154 0.000 0.627 105 A CB -0.629 18.439 19.000 0.113 0.000 0.815 105 A HN 0.506 nan 8.150 nan 0.000 0.443 106 I N 0.072 120.777 120.570 0.224 0.000 2.202 106 I HA -0.286 3.894 4.170 0.018 0.000 0.242 106 I C 2.192 178.469 176.117 0.266 0.000 1.091 106 I CA 1.570 63.048 61.300 0.297 0.000 1.368 106 I CB -0.545 37.567 38.000 0.186 0.000 1.058 106 I HN 0.440 nan 8.210 nan 0.000 0.410 107 N N 0.419 119.222 118.700 0.171 0.000 2.223 107 N HA -0.232 4.519 4.740 0.018 0.000 0.185 107 N C 1.910 177.513 175.510 0.154 0.000 1.016 107 N CA 1.040 54.169 53.050 0.132 0.000 0.863 107 N CB -0.197 38.342 38.487 0.086 0.000 0.983 107 N HN 0.258 nan 8.380 nan 0.000 0.429 108 F N 1.952 121.946 119.950 0.073 0.000 2.102 108 F HA -0.113 4.425 4.527 0.018 0.000 0.298 108 F C 1.864 177.704 175.800 0.066 0.000 1.105 108 F CA 1.198 59.231 58.000 0.055 0.000 1.239 108 F CB -0.153 38.871 39.000 0.040 0.000 0.991 108 F HN -0.062 nan 8.300 nan 0.000 0.474 109 L N 0.084 121.355 121.223 0.081 0.000 2.141 109 L HA -0.173 4.178 4.340 0.018 0.000 0.209 109 L C 2.330 179.197 176.870 -0.004 0.000 1.094 109 L CA 1.448 56.253 54.840 -0.058 0.000 0.763 109 L CB -0.805 41.270 42.059 0.026 0.000 0.908 109 L HN 0.215 nan 8.230 nan 0.000 0.437 110 E N 0.018 120.335 120.200 0.195 0.000 2.077 110 E HA -0.208 4.152 4.350 0.018 0.000 0.193 110 E C 2.100 178.722 176.600 0.036 0.000 0.989 110 E CA 1.061 57.587 56.400 0.211 0.000 0.800 110 E CB 0.013 29.795 29.700 0.136 0.000 0.746 110 E HN 0.482 nan 8.360 nan 0.000 0.452 111 E N 0.570 120.738 120.200 -0.055 0.000 2.107 111 E HA -0.151 4.210 4.350 0.018 0.000 0.191 111 E C 1.585 178.087 176.600 -0.163 0.000 0.982 111 E CA 0.702 57.043 56.400 -0.099 0.000 0.809 111 E CB 0.067 29.706 29.700 -0.101 0.000 0.756 111 E HN 0.095 nan 8.360 nan 0.000 0.459 112 E N -0.135 119.884 120.200 -0.303 0.000 2.511 112 E HA 0.047 4.407 4.350 0.018 0.000 0.196 112 E C 0.377 176.867 176.600 -0.184 0.000 1.066 112 E CA 0.333 56.541 56.400 -0.320 0.000 0.871 112 E CB 0.077 29.407 29.700 -0.616 0.000 0.863 112 E HN 0.346 nan 8.360 nan 0.000 0.520 113 G N 0.326 109.058 108.800 -0.114 0.000 2.359 113 G HA2 -0.243 3.728 3.960 0.018 0.000 0.298 113 G HA3 -0.243 3.728 3.960 0.018 0.000 0.298 113 G C 0.737 175.589 174.900 -0.080 0.000 1.030 113 G CA 0.378 45.446 45.100 -0.054 0.000 1.149 113 G HN 0.398 nan 8.290 nan 0.000 0.512 114 A N -0.726 122.011 122.820 -0.139 0.000 2.063 114 A HA 0.473 4.804 4.320 0.018 0.000 0.211 114 A C 1.732 179.167 177.584 -0.249 0.000 1.177 114 A CA 1.522 53.421 52.037 -0.229 0.000 0.759 114 A CB 0.044 18.832 19.000 -0.353 0.000 0.857 114 A HN 0.626 nan 8.150 nan 0.000 0.468 115 Y N 0.251 120.539 120.300 -0.021 0.000 2.206 115 Y HA -0.132 4.429 4.550 0.017 0.000 0.292 115 Y C 2.471 178.357 175.900 -0.023 0.000 1.123 115 Y CA 1.458 59.549 58.100 -0.015 0.000 1.142 115 Y CB -0.069 38.389 38.460 -0.002 0.000 1.006 115 Y HN 0.504 nan 8.280 nan 0.000 0.518 116 E N 1.252 121.535 120.200 0.139 0.000 2.097 116 E HA -0.258 4.103 4.350 0.018 0.000 0.196 116 E C 0.170 176.785 176.600 0.024 0.000 1.000 116 E CA 1.154 57.591 56.400 0.061 0.000 0.804 116 E CB -0.360 29.364 29.700 0.041 0.000 0.740 116 E HN 0.330 nan 8.360 nan 0.000 0.454 117 D N 1.763 122.165 120.400 0.004 0.000 2.412 117 D HA -0.080 4.571 4.640 0.018 0.000 0.257 117 D C -0.602 175.692 176.300 -0.010 0.000 1.217 117 D CA 0.052 54.044 54.000 -0.014 0.000 0.897 117 D CB 0.365 41.145 40.800 -0.034 0.000 1.132 117 D HN 0.074 nan 8.370 nan 0.000 0.493 118 D N 3.288 123.683 120.400 -0.009 0.000 3.434 118 D HA -0.097 4.554 4.640 0.018 0.000 0.215 118 D C -1.349 174.947 176.300 -0.007 0.000 1.157 118 D CA 0.733 54.728 54.000 -0.009 0.000 0.785 118 D CB 0.016 40.810 40.800 -0.011 0.000 1.164 118 D HN 0.244 nan 8.370 nan 0.000 0.580 119 L N 4.298 125.519 121.223 -0.004 0.000 2.526 119 L HA 0.280 4.631 4.340 0.018 0.000 0.263 119 L C 0.226 177.080 176.870 -0.027 0.000 0.943 119 L CA -0.519 54.324 54.840 0.005 0.000 0.859 119 L CB 2.183 44.256 42.059 0.023 0.000 1.313 119 L HN 0.242 nan 8.230 nan 0.000 0.406 120 D N 2.639 123.024 120.400 -0.026 0.000 2.262 120 D HA 0.159 4.810 4.640 0.018 0.000 0.212 120 D C -0.265 175.812 176.300 -0.373 0.000 0.964 120 D CA 1.478 55.377 54.000 -0.169 0.000 0.875 120 D CB 0.300 41.057 40.800 -0.072 0.000 0.996 120 D HN 0.206 nan 8.370 nan 0.000 0.497 121 F N -0.210 119.753 119.950 0.021 0.000 2.576 121 F HA 0.436 4.974 4.527 0.018 0.000 0.313 121 F C -0.503 175.268 175.800 -0.048 0.000 1.078 121 F CA -1.130 56.853 58.000 -0.028 0.000 0.921 121 F CB 2.381 41.435 39.000 0.090 0.000 1.232 121 F HN -0.439 nan 8.300 nan 0.000 0.459 122 V N 2.554 122.486 119.914 0.029 0.000 2.531 122 V HA 0.448 4.579 4.120 0.018 0.000 0.301 122 V C -1.157 174.741 176.094 -0.327 0.000 1.034 122 V CA -0.918 61.327 62.300 -0.092 0.000 0.865 122 V CB 1.695 33.457 31.823 -0.102 0.000 0.995 122 V HN 0.505 nan 8.190 nan 0.000 0.424 123 F N 3.737 123.606 119.950 -0.134 0.000 2.460 123 F HA 0.604 5.141 4.527 0.017 0.000 0.341 123 F C -0.442 175.256 175.800 -0.170 0.000 1.130 123 F CA -0.624 57.330 58.000 -0.076 0.000 0.962 123 F CB 1.529 40.507 39.000 -0.037 0.000 1.171 123 F HN 0.398 nan 8.300 nan 0.000 0.436 124 Y N 1.645 122.087 120.300 0.237 0.000 2.350 124 Y HA 0.254 4.815 4.550 0.018 0.000 0.340 124 Y C 0.134 176.099 175.900 0.108 0.000 1.006 124 Y CA -0.870 57.324 58.100 0.156 0.000 1.166 124 Y CB 0.710 39.245 38.460 0.125 0.000 1.168 124 Y HN 0.396 nan 8.280 nan 0.000 0.502 125 D N 3.712 124.219 120.400 0.179 0.000 2.456 125 D HA 0.358 5.009 4.640 0.018 0.000 0.219 125 D C -1.085 175.195 176.300 -0.034 0.000 1.126 125 D CA -0.062 53.972 54.000 0.058 0.000 0.890 125 D CB 0.448 41.266 40.800 0.030 0.000 1.025 125 D HN 0.225 nan 8.370 nan 0.000 0.511 126 V N 3.432 123.216 119.914 -0.217 0.000 2.630 126 V HA 0.359 4.489 4.120 0.018 0.000 0.305 126 V C 0.185 175.948 176.094 -0.552 0.000 1.046 126 V CA -1.202 60.842 62.300 -0.425 0.000 0.934 126 V CB 1.686 32.987 31.823 -0.870 0.000 1.003 126 V HN 0.396 nan 8.190 nan 0.000 0.451 127 L N 3.328 124.153 121.223 -0.662 0.000 2.367 127 L HA 0.676 5.026 4.340 0.018 0.000 0.275 127 L C 0.643 177.176 176.870 -0.562 0.000 1.129 127 L CA 0.731 55.137 54.840 -0.723 0.000 0.839 127 L CB 0.728 42.080 42.059 -1.178 0.000 1.133 127 L HN 0.827 nan 8.230 nan 0.000 0.453 128 G N 3.876 112.540 108.800 -0.226 0.000 3.405 128 G HA2 0.332 4.303 3.960 0.018 0.000 0.318 128 G HA3 0.332 4.303 3.960 0.018 0.000 0.318 128 G C -0.437 174.440 174.900 -0.038 0.000 1.597 128 G CA -0.277 44.849 45.100 0.043 0.000 1.022 128 G HN 0.647 nan 8.290 nan 0.000 0.506 129 D N 1.142 121.483 120.400 -0.098 0.000 3.137 129 D HA 0.038 4.688 4.640 0.018 0.000 0.236 129 D C 0.629 176.912 176.300 -0.029 0.000 1.557 129 D CA 0.357 54.324 54.000 -0.055 0.000 1.305 129 D CB 0.683 41.437 40.800 -0.075 0.000 1.065 129 D HN 0.119 nan 8.370 nan 0.000 0.290 130 V N 2.685 122.599 119.914 -0.000 0.000 2.389 130 V HA 0.246 4.377 4.120 0.018 0.000 0.264 130 V C 0.204 176.361 176.094 0.105 0.000 1.049 130 V CA -0.392 61.943 62.300 0.059 0.000 0.932 130 V CB 1.313 33.203 31.823 0.111 0.000 1.011 130 V HN 0.079 nan 8.190 nan 0.000 0.475 131 V N 5.847 125.809 119.914 0.079 0.000 2.174 131 V HA 0.135 4.266 4.120 0.018 0.000 0.259 131 V C 0.668 176.848 176.094 0.143 0.000 1.261 131 V CA -0.527 61.853 62.300 0.134 0.000 1.137 131 V CB -0.137 31.713 31.823 0.045 0.000 1.290 131 V HN 1.078 nan 8.190 nan 0.000 0.486 132 C N 1.633 121.062 119.300 0.216 0.000 2.470 132 C HA 0.687 5.157 4.460 0.018 0.000 0.350 132 C C 2.214 177.296 174.990 0.154 0.000 1.341 132 C CA 0.165 59.279 59.018 0.160 0.000 2.440 132 C CB 0.460 28.297 27.740 0.161 0.000 2.295 132 C HN 0.726 nan 8.230 nan 0.000 0.645 133 G N 0.365 109.227 108.800 0.103 0.000 2.462 133 G HA2 0.089 4.059 3.960 0.018 0.000 0.220 133 G HA3 0.089 4.059 3.960 0.018 0.000 0.220 133 G C 1.429 176.355 174.900 0.044 0.000 1.121 133 G CA 1.104 46.261 45.100 0.094 0.000 0.758 133 G HN 1.234 nan 8.290 nan 0.000 0.559 134 G N 0.057 108.848 108.800 -0.016 0.000 2.453 134 G HA2 -0.203 3.767 3.960 0.018 0.000 0.215 134 G HA3 -0.203 3.767 3.960 0.018 0.000 0.215 134 G C 1.519 176.332 174.900 -0.146 0.000 1.201 134 G CA 0.632 45.632 45.100 -0.166 0.000 0.784 134 G HN 0.524 nan 8.290 nan 0.000 0.545 135 W N 0.821 122.164 121.300 0.073 0.000 2.800 135 W HA 0.380 5.046 4.660 0.010 0.000 0.249 135 W C 2.642 179.275 176.519 0.190 0.000 1.294 135 W CA 0.137 57.554 57.345 0.119 0.000 1.402 135 W CB 0.350 29.891 29.460 0.134 0.000 1.126 135 W HN 0.280 nan 8.180 nan 0.000 0.652 136 A N -0.526 122.481 122.820 0.312 0.000 2.218 136 A HA -0.006 4.325 4.320 0.018 0.000 0.209 136 A C 1.727 179.364 177.584 0.088 0.000 1.168 136 A CA 0.430 52.598 52.037 0.219 0.000 0.804 136 A CB -0.470 18.674 19.000 0.239 0.000 0.834 136 A HN 0.252 nan 8.150 nan 0.000 0.482 137 M N -0.195 119.427 119.600 0.037 0.000 2.202 137 M HA -0.093 4.397 4.480 0.018 0.000 0.262 137 M C -0.853 175.390 176.300 -0.095 0.000 1.063 137 M CA 1.628 56.882 55.300 -0.076 0.000 1.097 137 M CB -0.853 31.696 32.600 -0.086 0.000 1.382 137 M HN 0.162 nan 8.290 nan 0.000 0.413 138 P HA -0.122 nan 4.420 nan 0.000 0.219 138 P C 1.137 178.384 177.300 -0.088 0.000 1.146 138 P CA 1.256 64.300 63.100 -0.092 0.000 0.808 138 P CB -0.090 31.575 31.700 -0.058 0.000 0.779 139 I N -1.323 119.213 120.570 -0.057 0.000 2.277 139 I HA -0.143 4.038 4.170 0.018 0.000 0.243 139 I C 2.679 178.637 176.117 -0.265 0.000 1.094 139 I CA 1.028 62.270 61.300 -0.097 0.000 1.393 139 I CB -0.309 37.674 38.000 -0.029 0.000 1.078 139 I HN -0.181 nan 8.210 nan 0.000 0.417 140 R N 1.011 121.193 120.500 -0.530 0.000 2.066 140 R HA -0.133 4.218 4.340 0.018 0.000 0.232 140 R C 1.407 177.462 176.300 -0.407 0.000 1.131 140 R CA 1.265 56.846 56.100 -0.865 0.000 0.955 140 R CB 0.097 29.785 30.300 -1.021 0.000 0.851 140 R HN 0.184 nan 8.270 nan 0.000 0.432 141 E N 0.781 120.818 120.200 -0.271 0.000 2.403 141 E HA -0.062 4.299 4.350 0.018 0.000 0.187 141 E C -0.268 176.243 176.600 -0.149 0.000 1.073 141 E CA -0.086 56.206 56.400 -0.180 0.000 0.888 141 E CB -0.436 29.175 29.700 -0.148 0.000 1.035 141 E HN 0.344 nan 8.360 nan 0.000 0.471 142 N N 1.766 120.375 118.700 -0.153 0.000 2.708 142 N HA -0.210 4.540 4.740 0.018 0.000 0.251 142 N C 0.452 175.899 175.510 -0.104 0.000 1.017 142 N CA 0.306 53.290 53.050 -0.110 0.000 0.742 142 N CB -0.197 38.238 38.487 -0.086 0.000 0.943 142 N HN 0.065 nan 8.380 nan 0.000 0.539 143 K N -0.688 119.629 120.400 -0.139 0.000 2.365 143 K HA 0.153 4.484 4.320 0.018 0.000 0.197 143 K C 0.605 177.158 176.600 -0.078 0.000 1.042 143 K CA 0.726 56.914 56.287 -0.165 0.000 0.987 143 K CB 0.520 32.842 32.500 -0.297 0.000 0.779 143 K HN 0.439 nan 8.250 nan 0.000 0.484 144 A N 1.403 124.198 122.820 -0.042 0.000 2.402 144 A HA 0.351 4.682 4.320 0.018 0.000 0.291 144 A C 0.431 178.042 177.584 0.046 0.000 1.051 144 A CA -0.644 51.443 52.037 0.084 0.000 0.716 144 A CB 1.226 20.319 19.000 0.155 0.000 1.223 144 A HN -0.078 nan 8.150 nan 0.000 0.425 145 Q N 1.283 121.110 119.800 0.044 0.000 2.226 145 Q HA 0.068 4.419 4.340 0.018 0.000 0.199 145 Q C -0.284 175.718 176.000 0.003 0.000 0.945 145 Q CA 0.999 56.810 55.803 0.013 0.000 0.861 145 Q CB 0.100 28.842 28.738 0.007 0.000 0.953 145 Q HN 0.847 nan 8.270 nan 0.000 0.490 146 E N 1.383 121.601 120.200 0.031 0.000 2.014 146 E HA 0.397 4.758 4.350 0.018 0.000 0.275 146 E C -0.702 175.858 176.600 -0.065 0.000 0.997 146 E CA -0.199 56.181 56.400 -0.033 0.000 0.804 146 E CB 0.999 30.772 29.700 0.121 0.000 1.090 146 E HN 0.140 nan 8.360 nan 0.000 0.401 147 I N 3.581 124.036 120.570 -0.193 0.000 2.336 147 I HA 0.221 4.401 4.170 0.018 0.000 0.292 147 I C -0.784 175.159 176.117 -0.290 0.000 0.991 147 I CA -0.673 60.582 61.300 -0.076 0.000 1.227 147 I CB 0.535 38.506 38.000 -0.049 0.000 1.366 147 I HN 0.406 nan 8.210 nan 0.000 0.466 148 Y N 6.349 126.765 120.300 0.194 0.000 2.335 148 Y HA 0.509 5.070 4.550 0.017 0.000 0.338 148 Y C 0.078 176.076 175.900 0.163 0.000 0.977 148 Y CA -0.687 57.510 58.100 0.161 0.000 1.114 148 Y CB 1.407 39.973 38.460 0.176 0.000 1.182 148 Y HN 0.343 nan 8.280 nan 0.000 0.463 149 I N 4.602 125.304 120.570 0.221 0.000 2.297 149 I HA 0.222 4.403 4.170 0.018 0.000 0.291 149 I C -0.537 175.664 176.117 0.139 0.000 1.033 149 I CA -0.734 60.666 61.300 0.166 0.000 1.253 149 I CB 0.678 38.732 38.000 0.091 0.000 1.396 149 I HN 0.285 nan 8.210 nan 0.000 0.476 150 V N 6.577 126.561 119.914 0.117 0.000 2.530 150 V HA 0.254 4.385 4.120 0.018 0.000 0.282 150 V C 0.389 176.505 176.094 0.038 0.000 1.048 150 V CA -0.169 62.169 62.300 0.064 0.000 0.997 150 V CB 0.824 32.669 31.823 0.037 0.000 0.987 150 V HN 1.045 nan 8.190 nan 0.000 0.477 151 C N 2.521 121.830 119.300 0.015 0.000 3.292 151 C HA 1.012 5.483 4.460 0.018 0.000 0.369 151 C C -0.222 174.754 174.990 -0.022 0.000 1.664 151 C CA -0.149 58.873 59.018 0.005 0.000 1.204 151 C CB 1.396 29.147 27.740 0.019 0.000 1.978 151 C HN 1.022 nan 8.230 nan 0.000 0.435 152 S N -1.130 114.561 115.700 -0.015 0.000 2.643 152 S HA 0.681 5.162 4.470 0.018 0.000 0.270 152 S C -0.327 174.271 174.600 -0.004 0.000 1.166 152 S CA 0.181 58.363 58.200 -0.029 0.000 0.815 152 S CB 0.711 63.887 63.200 -0.040 0.000 1.139 152 S HN 2.386 nan 8.310 nan 0.000 0.472 153 G N 0.480 109.281 108.800 0.003 0.000 3.101 153 G HA2 0.473 4.444 3.960 0.018 0.000 0.272 153 G HA3 0.473 4.444 3.960 0.018 0.000 0.272 153 G C -0.259 174.655 174.900 0.023 0.000 0.801 153 G CA -0.005 45.102 45.100 0.012 0.000 1.978 153 G HN 0.621 nan 8.290 nan 0.000 0.591 154 E N 2.352 122.566 120.200 0.023 0.000 2.352 154 E HA 0.195 4.555 4.350 0.018 0.000 0.280 154 E C 0.817 177.438 176.600 0.035 0.000 0.930 154 E CA -0.856 55.560 56.400 0.026 0.000 0.765 154 E CB 1.757 31.468 29.700 0.018 0.000 1.219 154 E HN 0.113 nan 8.360 nan 0.000 0.434 155 M N 3.919 123.538 119.600 0.031 0.000 2.073 155 M HA -0.151 4.340 4.480 0.018 0.000 0.258 155 M C 1.255 177.592 176.300 0.062 0.000 1.070 155 M CA 2.089 57.408 55.300 0.033 0.000 1.103 155 M CB -0.250 32.350 32.600 0.000 0.000 1.321 155 M HN 0.596 nan 8.290 nan 0.000 0.405 156 M N -0.275 119.358 119.600 0.056 0.000 2.319 156 M HA 0.110 4.601 4.480 0.018 0.000 0.265 156 M C 2.273 178.646 176.300 0.122 0.000 1.068 156 M CA 1.486 56.849 55.300 0.105 0.000 1.118 156 M CB -2.057 30.584 32.600 0.068 0.000 1.395 156 M HN 0.483 nan 8.290 nan 0.000 0.435 157 A N -0.507 122.357 122.820 0.073 0.000 1.970 157 A HA -0.032 4.299 4.320 0.018 0.000 0.216 157 A C 2.248 179.869 177.584 0.062 0.000 1.170 157 A CA 0.986 53.055 52.037 0.053 0.000 0.645 157 A CB -0.403 18.612 19.000 0.026 0.000 0.816 157 A HN 0.426 nan 8.150 nan 0.000 0.447 158 M N -2.438 117.209 119.600 0.079 0.000 2.200 158 M HA -0.042 4.448 4.480 0.018 0.000 0.265 158 M C 2.150 178.522 176.300 0.121 0.000 1.066 158 M CA 1.471 56.819 55.300 0.080 0.000 1.127 158 M CB -0.360 32.284 32.600 0.074 0.000 1.379 158 M HN 0.624 nan 8.290 nan 0.000 0.420 159 Y N 0.796 121.102 120.300 0.009 0.000 2.181 159 Y HA -0.267 4.290 4.550 0.013 0.000 0.288 159 Y C 2.375 178.281 175.900 0.010 0.000 1.146 159 Y CA 1.532 59.638 58.100 0.010 0.000 1.164 159 Y CB -0.054 38.412 38.460 0.010 0.000 0.982 159 Y HN 0.198 nan 8.280 nan 0.000 0.515 160 A N 0.451 123.281 122.820 0.017 0.000 1.933 160 A HA -0.172 4.159 4.320 0.018 0.000 0.218 160 A C 2.349 179.891 177.584 -0.070 0.000 1.175 160 A CA 1.719 53.715 52.037 -0.068 0.000 0.628 160 A CB -1.414 17.590 19.000 0.006 0.000 0.814 160 A HN 0.613 nan 8.150 nan 0.000 0.444 161 A N 0.078 122.885 122.820 -0.022 0.000 1.902 161 A HA -0.225 4.106 4.320 0.018 0.000 0.217 161 A C 2.077 179.630 177.584 -0.051 0.000 1.181 161 A CA 1.732 53.759 52.037 -0.017 0.000 0.623 161 A CB -0.717 18.289 19.000 0.010 0.000 0.818 161 A HN 0.672 nan 8.150 nan 0.000 0.443 162 N N -0.228 118.433 118.700 -0.066 0.000 2.188 162 N HA -0.140 4.611 4.740 0.018 0.000 0.184 162 N C 1.514 176.941 175.510 -0.138 0.000 1.018 162 N CA 1.478 54.480 53.050 -0.079 0.000 0.858 162 N CB -0.224 38.235 38.487 -0.046 0.000 0.989 162 N HN 0.690 nan 8.380 nan 0.000 0.426 163 N N 0.386 118.952 118.700 -0.224 0.000 2.142 163 N HA -0.030 4.721 4.740 0.018 0.000 0.186 163 N C 1.873 177.297 175.510 -0.143 0.000 1.023 163 N CA 0.857 53.772 53.050 -0.224 0.000 0.852 163 N CB 0.040 38.341 38.487 -0.310 0.000 0.998 163 N HN 0.194 nan 8.380 nan 0.000 0.424 164 I N 0.585 121.081 120.570 -0.124 0.000 2.264 164 I HA -0.255 3.926 4.170 0.018 0.000 0.248 164 I C 2.062 178.087 176.117 -0.152 0.000 1.111 164 I CA 0.898 62.108 61.300 -0.149 0.000 1.382 164 I CB -0.180 37.744 38.000 -0.126 0.000 1.060 164 I HN 0.097 nan 8.210 nan 0.000 0.418 165 S N 0.464 116.096 115.700 -0.112 0.000 2.368 165 S HA -0.154 4.327 4.470 0.018 0.000 0.224 165 S C 1.941 176.486 174.600 -0.093 0.000 1.029 165 S CA 1.180 59.324 58.200 -0.094 0.000 0.988 165 S CB -0.146 63.015 63.200 -0.067 0.000 0.838 165 S HN 0.385 nan 8.310 nan 0.000 0.462 166 K N 0.741 121.083 120.400 -0.097 0.000 2.147 166 K HA -0.041 4.290 4.320 0.018 0.000 0.205 166 K C 2.284 178.817 176.600 -0.112 0.000 1.049 166 K CA 1.017 57.246 56.287 -0.097 0.000 0.936 166 K CB -0.423 32.020 32.500 -0.095 0.000 0.722 166 K HN 0.416 nan 8.250 nan 0.000 0.446 167 G N 1.447 110.185 108.800 -0.103 0.000 2.402 167 G HA2 -0.214 3.757 3.960 0.018 0.000 0.216 167 G HA3 -0.214 3.757 3.960 0.018 0.000 0.216 167 G C 1.490 176.358 174.900 -0.053 0.000 1.162 167 G CA 0.597 45.652 45.100 -0.075 0.000 0.777 167 G HN 0.132 nan 8.290 nan 0.000 0.539 168 I N 0.377 120.902 120.570 -0.074 0.000 2.252 168 I HA -0.133 4.047 4.170 0.018 0.000 0.245 168 I C 2.751 178.838 176.117 -0.050 0.000 1.102 168 I CA 0.385 61.659 61.300 -0.043 0.000 1.385 168 I CB -0.285 37.664 38.000 -0.084 0.000 1.064 168 I HN 0.003 nan 8.210 nan 0.000 0.414 169 V N 1.147 121.011 119.914 -0.084 0.000 2.392 169 V HA -0.312 3.819 4.120 0.018 0.000 0.249 169 V C 2.556 178.564 176.094 -0.143 0.000 1.059 169 V CA 1.939 64.185 62.300 -0.091 0.000 1.051 169 V CB -0.679 31.094 31.823 -0.085 0.000 0.658 169 V HN 0.368 nan 8.190 nan 0.000 0.455 170 K N 0.231 120.483 120.400 -0.247 0.000 2.063 170 K HA -0.186 4.145 4.320 0.018 0.000 0.208 170 K C 1.415 177.689 176.600 -0.543 0.000 1.048 170 K CA 1.921 57.930 56.287 -0.462 0.000 0.928 170 K CB -0.399 31.673 32.500 -0.714 0.000 0.713 170 K HN 0.559 nan 8.250 nan 0.000 0.442 171 Y N -0.321 119.954 120.300 -0.042 0.000 2.625 171 Y HA 0.415 4.975 4.550 0.016 0.000 0.285 171 Y C 1.445 177.323 175.900 -0.038 0.000 1.168 171 Y CA -0.087 57.990 58.100 -0.038 0.000 1.250 171 Y CB -0.357 38.078 38.460 -0.042 0.000 1.130 171 Y HN 0.097 nan 8.280 nan 0.000 0.526 172 A N 0.641 123.482 122.820 0.035 0.000 1.908 172 A HA -0.223 4.108 4.320 0.018 0.000 0.218 172 A C 2.077 179.673 177.584 0.021 0.000 1.181 172 A CA 1.978 54.026 52.037 0.018 0.000 0.627 172 A CB -0.468 18.523 19.000 -0.014 0.000 0.818 172 A HN 0.546 nan 8.150 nan 0.000 0.445 173 N N 0.184 118.895 118.700 0.018 0.000 2.331 173 N HA -0.109 4.641 4.740 0.018 0.000 0.180 173 N C 1.782 177.310 175.510 0.031 0.000 1.019 173 N CA 1.366 54.426 53.050 0.016 0.000 0.881 173 N CB -0.116 38.374 38.487 0.006 0.000 0.972 173 N HN 0.659 nan 8.380 nan 0.000 0.435 174 S N -0.377 115.361 115.700 0.063 0.000 2.527 174 S HA 0.242 4.723 4.470 0.018 0.000 0.222 174 S C 0.904 175.522 174.600 0.030 0.000 0.985 174 S CA 0.329 58.565 58.200 0.059 0.000 0.921 174 S CB 0.577 63.843 63.200 0.110 0.000 0.772 174 S HN 0.343 nan 8.310 nan 0.000 0.529 175 G N 0.679 109.496 108.800 0.028 0.000 2.500 175 G HA2 0.402 4.373 3.960 0.018 0.000 0.299 175 G HA3 0.402 4.373 3.960 0.018 0.000 0.299 175 G C -0.399 174.504 174.900 0.005 0.000 1.242 175 G CA -0.056 45.048 45.100 0.006 0.000 0.859 175 G HN 0.513 nan 8.290 nan 0.000 0.481 176 S N -0.388 115.308 115.700 -0.006 0.000 2.618 176 S HA 0.337 4.818 4.470 0.018 0.000 0.242 176 S C 0.635 175.229 174.600 -0.010 0.000 0.972 176 S CA 0.326 58.521 58.200 -0.008 0.000 1.004 176 S CB -0.264 62.929 63.200 -0.012 0.000 0.778 176 S HN 1.597 nan 8.310 nan 0.000 0.459 177 V N 0.551 120.461 119.914 -0.006 0.000 2.405 177 V HA 0.651 4.781 4.120 0.018 0.000 0.264 177 V C -0.100 175.980 176.094 -0.024 0.000 1.048 177 V CA -0.668 61.624 62.300 -0.013 0.000 0.966 177 V CB -0.119 31.702 31.823 -0.003 0.000 1.015 177 V HN 0.281 nan 8.190 nan 0.000 0.477 178 R N 3.645 124.119 120.500 -0.044 0.000 2.837 178 R HA 0.603 4.954 4.340 0.018 0.000 0.271 178 R C -1.124 175.109 176.300 -0.112 0.000 0.993 178 R CA -1.216 54.847 56.100 -0.062 0.000 0.931 178 R CB 2.208 32.481 30.300 -0.046 0.000 1.206 178 R HN 0.726 nan 8.270 nan 0.000 0.474 179 L N 1.444 122.598 121.223 -0.114 0.000 2.283 179 L HA 0.373 4.723 4.340 0.018 0.000 0.287 179 L C 1.045 177.797 176.870 -0.197 0.000 1.073 179 L CA 0.520 55.265 54.840 -0.158 0.000 0.822 179 L CB 1.021 43.021 42.059 -0.099 0.000 1.186 179 L HN 0.886 nan 8.230 nan 0.000 0.436 180 G N 2.954 111.498 108.800 -0.426 0.000 2.777 180 G HA2 0.472 4.443 3.960 0.018 0.000 0.211 180 G HA3 0.472 4.443 3.960 0.018 0.000 0.211 180 G C 0.540 175.374 174.900 -0.111 0.000 1.149 180 G CA 0.531 45.362 45.100 -0.449 0.000 0.785 180 G HN 1.151 nan 8.290 nan 0.000 0.536 181 G N -1.092 107.675 108.800 -0.055 0.000 2.359 181 G HA2 0.242 4.213 3.960 0.018 0.000 0.314 181 G HA3 0.242 4.213 3.960 0.018 0.000 0.314 181 G C -1.395 173.614 174.900 0.182 0.000 1.364 181 G CA -1.092 44.096 45.100 0.148 0.000 0.978 181 G HN 0.363 nan 8.290 nan 0.000 0.615 182 L N 0.317 121.633 121.223 0.155 0.000 2.307 182 L HA 0.645 4.996 4.340 0.018 0.000 0.284 182 L C 0.070 177.025 176.870 0.141 0.000 1.023 182 L CA -0.879 54.039 54.840 0.130 0.000 0.810 182 L CB 1.720 43.826 42.059 0.078 0.000 1.231 182 L HN 0.403 nan 8.230 nan 0.000 0.423 183 I N 2.352 122.998 120.570 0.126 0.000 2.354 183 I HA 0.203 4.384 4.170 0.018 0.000 0.292 183 I C -0.169 175.960 176.117 0.019 0.000 0.989 183 I CA -0.371 60.984 61.300 0.092 0.000 1.188 183 I CB 1.917 39.971 38.000 0.090 0.000 1.342 183 I HN 0.605 nan 8.210 nan 0.000 0.457 184 C N 6.925 126.198 119.300 -0.045 0.000 2.225 184 C HA 0.354 4.825 4.460 0.018 0.000 0.328 184 C C 0.160 174.947 174.990 -0.338 0.000 1.187 184 C CA -0.680 58.242 59.018 -0.161 0.000 1.665 184 C CB -1.097 26.560 27.740 -0.138 0.000 2.253 184 C HN 0.638 nan 8.230 nan 0.000 0.497 185 N N 3.863 122.432 118.700 -0.219 0.000 2.415 185 N HA 0.115 4.865 4.740 0.018 0.000 0.250 185 N C 0.049 175.397 175.510 -0.270 0.000 1.127 185 N CA 0.430 53.343 53.050 -0.228 0.000 0.945 185 N CB 1.188 39.610 38.487 -0.107 0.000 1.196 185 N HN 0.780 nan 8.380 nan 0.000 0.499 186 S N 1.581 117.003 115.700 -0.463 0.000 2.558 186 S HA -0.044 4.436 4.470 0.018 0.000 0.293 186 S C 1.231 175.757 174.600 -0.125 0.000 1.292 186 S CA -0.101 57.886 58.200 -0.355 0.000 1.063 186 S CB 0.306 63.262 63.200 -0.407 0.000 0.831 186 S HN 0.653 nan 8.310 nan 0.000 0.499 187 R N 3.380 123.852 120.500 -0.047 0.000 2.509 187 R HA 0.301 4.652 4.340 0.018 0.000 0.300 187 R C 0.358 176.673 176.300 0.026 0.000 0.985 187 R CA 0.097 56.191 56.100 -0.009 0.000 1.092 187 R CB -0.934 29.362 30.300 -0.006 0.000 1.237 187 R HN 0.861 nan 8.270 nan 0.000 0.546 188 N N 1.357 120.093 118.700 0.060 0.000 2.681 188 N HA -0.183 4.568 4.740 0.018 0.000 0.250 188 N C -0.620 174.933 175.510 0.072 0.000 1.133 188 N CA 1.075 54.174 53.050 0.083 0.000 0.732 188 N CB -0.675 37.845 38.487 0.054 0.000 1.107 188 N HN 0.680 nan 8.380 nan 0.000 0.559 189 T N -3.168 111.430 114.554 0.074 0.000 2.899 189 T HA 0.155 4.516 4.350 0.018 0.000 0.295 189 T C 0.894 175.637 174.700 0.072 0.000 1.033 189 T CA -0.550 61.587 62.100 0.063 0.000 1.084 189 T CB 1.526 70.428 68.868 0.057 0.000 0.979 189 T HN -0.093 nan 8.240 nan 0.000 0.532 190 D N 0.853 121.289 120.400 0.059 0.000 2.177 190 D HA -0.142 4.509 4.640 0.018 0.000 0.189 190 D C 1.779 178.115 176.300 0.059 0.000 1.002 190 D CA 1.483 55.516 54.000 0.054 0.000 0.845 190 D CB 0.075 40.908 40.800 0.055 0.000 0.960 190 D HN 0.466 nan 8.370 nan 0.000 0.447 191 R N 0.576 121.130 120.500 0.091 0.000 2.466 191 R HA 0.140 4.491 4.340 0.018 0.000 0.279 191 R C 1.412 177.719 176.300 0.013 0.000 0.976 191 R CA -0.098 56.069 56.100 0.112 0.000 1.081 191 R CB 0.103 30.592 30.300 0.314 0.000 1.215 191 R HN 0.393 nan 8.270 nan 0.000 0.546 192 E N 1.829 122.053 120.200 0.040 0.000 2.086 192 E HA -0.241 4.119 4.350 0.018 0.000 0.200 192 E C 1.059 177.706 176.600 0.078 0.000 1.012 192 E CA 2.078 58.521 56.400 0.071 0.000 0.812 192 E CB 0.263 30.081 29.700 0.196 0.000 0.743 192 E HN 0.366 nan 8.360 nan 0.000 0.453 193 D N 0.170 120.590 120.400 0.033 0.000 2.097 193 D HA -0.214 4.436 4.640 0.018 0.000 0.195 193 D C 1.533 177.762 176.300 -0.119 0.000 0.989 193 D CA 1.321 55.284 54.000 -0.061 0.000 0.827 193 D CB -0.682 39.816 40.800 -0.505 0.000 0.966 193 D HN 0.326 nan 8.370 nan 0.000 0.456 194 E N -0.240 119.851 120.200 -0.182 0.000 2.153 194 E HA -0.098 4.263 4.350 0.018 0.000 0.194 194 E C 2.121 178.324 176.600 -0.661 0.000 0.988 194 E CA 0.327 56.579 56.400 -0.248 0.000 0.811 194 E CB -0.110 29.575 29.700 -0.025 0.000 0.746 194 E HN 0.169 nan 8.360 nan 0.000 0.466 195 L N 0.981 121.673 121.223 -0.886 0.000 2.027 195 L HA -0.152 4.199 4.340 0.018 0.000 0.206 195 L C 1.904 178.530 176.870 -0.407 0.000 1.074 195 L CA 1.553 55.803 54.840 -0.983 0.000 0.745 195 L CB -0.158 41.559 42.059 -0.571 0.000 0.898 195 L HN 0.094 nan 8.230 nan 0.000 0.433 196 I N -0.422 120.026 120.570 -0.203 0.000 2.617 196 I HA -0.158 4.022 4.170 0.018 0.000 0.256 196 I C 2.434 178.521 176.117 -0.051 0.000 1.167 196 I CA 0.572 61.828 61.300 -0.073 0.000 1.469 196 I CB -1.075 36.928 38.000 0.005 0.000 1.098 196 I HN 0.200 nan 8.210 nan 0.000 0.436 197 I N 1.623 122.147 120.570 -0.077 0.000 2.113 197 I HA -0.234 3.947 4.170 0.018 0.000 0.238 197 I C 2.806 178.900 176.117 -0.037 0.000 1.070 197 I CA 1.702 62.978 61.300 -0.040 0.000 1.332 197 I CB -1.583 36.392 38.000 -0.042 0.000 1.044 197 I HN 0.125 nan 8.210 nan 0.000 0.402 198 A N 0.447 123.218 122.820 -0.081 0.000 1.978 198 A HA -0.208 4.123 4.320 0.018 0.000 0.220 198 A C 2.321 179.910 177.584 0.007 0.000 1.170 198 A CA 1.507 53.541 52.037 -0.005 0.000 0.636 198 A CB -0.819 18.204 19.000 0.038 0.000 0.810 198 A HN 0.407 nan 8.150 nan 0.000 0.448 199 L N -0.446 120.760 121.223 -0.028 0.000 2.044 199 L HA 0.052 4.402 4.340 0.018 0.000 0.205 199 L C 2.673 179.550 176.870 0.012 0.000 1.075 199 L CA 2.090 56.931 54.840 0.001 0.000 0.747 199 L CB -0.781 41.273 42.059 -0.007 0.000 0.903 199 L HN 0.303 nan 8.230 nan 0.000 0.435 200 A N -0.613 122.213 122.820 0.009 0.000 2.024 200 A HA -0.265 4.066 4.320 0.018 0.000 0.220 200 A C 2.252 179.850 177.584 0.023 0.000 1.164 200 A CA 1.967 54.016 52.037 0.020 0.000 0.643 200 A CB -1.006 18.012 19.000 0.029 0.000 0.806 200 A HN 0.709 nan 8.150 nan 0.000 0.451 201 N N -0.672 118.042 118.700 0.024 0.000 2.135 201 N HA -0.139 4.611 4.740 0.018 0.000 0.186 201 N C 1.543 177.070 175.510 0.029 0.000 1.027 201 N CA 1.051 54.119 53.050 0.029 0.000 0.849 201 N CB -0.127 38.382 38.487 0.037 0.000 1.002 201 N HN 0.197 nan 8.380 nan 0.000 0.425 202 K N 1.258 121.677 120.400 0.033 0.000 2.103 202 K HA -0.082 4.249 4.320 0.018 0.000 0.207 202 K C 2.047 178.659 176.600 0.021 0.000 1.048 202 K CA 0.630 56.936 56.287 0.031 0.000 0.930 202 K CB -0.488 32.036 32.500 0.039 0.000 0.716 202 K HN 0.347 nan 8.250 nan 0.000 0.444 203 L N -0.332 120.901 121.223 0.017 0.000 2.465 203 L HA -0.043 4.308 4.340 0.018 0.000 0.224 203 L C 1.270 178.143 176.870 0.005 0.000 1.145 203 L CA 0.774 55.618 54.840 0.007 0.000 0.834 203 L CB -0.368 41.693 42.059 0.004 0.000 0.944 203 L HN 0.441 nan 8.230 nan 0.000 0.451 204 G N -0.449 108.358 108.800 0.011 0.000 2.157 204 G HA2 -0.279 3.692 3.960 0.018 0.000 0.248 204 G HA3 -0.279 3.692 3.960 0.018 0.000 0.248 204 G C 0.363 175.270 174.900 0.012 0.000 0.979 204 G CA 0.473 45.579 45.100 0.010 0.000 0.650 204 G HN 0.324 nan 8.290 nan 0.000 0.529 205 T N -0.971 113.593 114.554 0.016 0.000 2.735 205 T HA 0.701 5.062 4.350 0.018 0.000 0.262 205 T C 0.093 174.816 174.700 0.039 0.000 0.955 205 T CA 0.703 62.817 62.100 0.023 0.000 1.022 205 T CB 1.111 69.988 68.868 0.015 0.000 1.455 205 T HN 0.551 nan 8.240 nan 0.000 0.583 206 Q N 0.335 120.169 119.800 0.057 0.000 2.495 206 Q HA 0.598 4.948 4.340 0.018 0.000 0.283 206 Q C -0.824 175.223 176.000 0.080 0.000 1.097 206 Q CA -0.830 55.013 55.803 0.066 0.000 0.836 206 Q CB 1.174 29.959 28.738 0.078 0.000 1.426 206 Q HN 0.629 nan 8.270 nan 0.000 0.459 207 M N 2.010 121.656 119.600 0.077 0.000 2.261 207 M HA 0.288 4.779 4.480 0.018 0.000 0.349 207 M C -0.303 176.071 176.300 0.124 0.000 1.305 207 M CA -0.217 55.139 55.300 0.093 0.000 1.240 207 M CB 0.191 32.837 32.600 0.077 0.000 1.394 207 M HN 0.949 nan 8.290 nan 0.000 0.438 208 I N 3.444 124.111 120.570 0.161 0.000 2.567 208 I HA -0.133 4.048 4.170 0.018 0.000 0.257 208 I C -0.111 176.144 176.117 0.229 0.000 1.184 208 I CA 1.283 62.692 61.300 0.182 0.000 1.451 208 I CB -0.008 38.122 38.000 0.217 0.000 1.089 208 I HN 0.782 nan 8.210 nan 0.000 0.441 209 H N -2.005 117.114 119.070 0.081 0.000 3.060 209 H HA 0.263 4.830 4.556 0.017 0.000 0.330 209 H C -1.743 173.656 175.328 0.118 0.000 1.305 209 H CA -0.981 55.115 56.048 0.080 0.000 1.209 209 H CB 0.953 30.735 29.762 0.033 0.000 1.913 209 H HN -0.102 nan 8.280 nan 0.000 0.534 210 F N 4.090 123.740 119.950 -0.500 0.000 2.402 210 F HA 0.545 5.082 4.527 0.018 0.000 0.355 210 F C -1.077 174.524 175.800 -0.332 0.000 1.123 210 F CA -0.575 57.239 58.000 -0.310 0.000 1.021 210 F CB 0.790 39.629 39.000 -0.268 0.000 1.160 210 F HN 0.289 nan 8.300 nan 0.000 0.451 211 V N 8.924 128.614 119.914 -0.373 0.000 2.348 211 V HA 0.315 4.446 4.120 0.018 0.000 0.270 211 V C -1.897 173.984 176.094 -0.354 0.000 1.037 211 V CA -1.567 60.602 62.300 -0.218 0.000 0.872 211 V CB 0.669 32.445 31.823 -0.078 0.000 1.002 211 V HN 0.594 nan 8.190 nan 0.000 0.464 212 P HA 0.211 nan 4.420 nan 0.000 0.276 212 P C -0.555 176.716 177.300 -0.047 0.000 1.261 212 P CA -0.806 62.282 63.100 -0.019 0.000 0.800 212 P CB 1.129 32.911 31.700 0.135 0.000 1.066 213 R N 1.623 122.119 120.500 -0.006 0.000 2.248 213 R HA 0.203 4.554 4.340 0.018 0.000 0.328 213 R C -0.576 175.733 176.300 0.015 0.000 1.067 213 R CA 0.078 56.178 56.100 -0.000 0.000 0.924 213 R CB -0.160 30.145 30.300 0.009 0.000 1.013 213 R HN 0.460 nan 8.270 nan 0.000 0.454 214 D N 2.721 123.130 120.400 0.015 0.000 2.879 214 D HA 0.042 4.692 4.640 0.018 0.000 0.236 214 D C 0.176 176.494 176.300 0.029 0.000 1.171 214 D CA -0.530 53.483 54.000 0.023 0.000 0.868 214 D CB 1.768 42.580 40.800 0.021 0.000 1.598 214 D HN 0.507 nan 8.370 nan 0.000 0.497 215 N N 1.965 120.681 118.700 0.027 0.000 2.443 215 N HA -0.145 4.605 4.740 0.018 0.000 0.184 215 N C 1.635 177.165 175.510 0.033 0.000 1.037 215 N CA 0.761 53.825 53.050 0.023 0.000 0.896 215 N CB 0.169 38.669 38.487 0.021 0.000 0.959 215 N HN 0.212 nan 8.380 nan 0.000 0.442 216 V N -0.642 119.310 119.914 0.062 0.000 2.759 216 V HA -0.131 4.000 4.120 0.018 0.000 0.256 216 V C 1.800 177.937 176.094 0.071 0.000 1.080 216 V CA 1.174 63.538 62.300 0.108 0.000 1.101 216 V CB -0.227 31.684 31.823 0.146 0.000 0.698 216 V HN 0.192 nan 8.190 nan 0.000 0.477 217 V N -0.148 119.802 119.914 0.060 0.000 2.261 217 V HA -0.287 3.843 4.120 0.018 0.000 0.246 217 V C 2.512 178.587 176.094 -0.031 0.000 1.047 217 V CA 2.353 64.680 62.300 0.045 0.000 1.015 217 V CB -0.829 31.034 31.823 0.067 0.000 0.642 217 V HN 0.511 nan 8.190 nan 0.000 0.446 218 Q N -0.132 119.649 119.800 -0.033 0.000 2.084 218 Q HA -0.135 4.216 4.340 0.018 0.000 0.202 218 Q C 2.358 178.289 176.000 -0.116 0.000 0.978 218 Q CA 1.597 57.364 55.803 -0.061 0.000 0.844 218 Q CB -0.427 28.289 28.738 -0.037 0.000 0.898 218 Q HN 0.535 nan 8.270 nan 0.000 0.426 219 R N -0.251 120.172 120.500 -0.129 0.000 2.096 219 R HA -0.059 4.291 4.340 0.018 0.000 0.235 219 R C 2.152 178.118 176.300 -0.558 0.000 1.127 219 R CA 1.274 57.231 56.100 -0.238 0.000 0.968 219 R CB -0.410 29.822 30.300 -0.114 0.000 0.861 219 R HN 0.273 nan 8.270 nan 0.000 0.440 220 A N 1.610 124.082 122.820 -0.580 0.000 1.897 220 A HA -0.183 4.148 4.320 0.018 0.000 0.215 220 A C 1.993 179.364 177.584 -0.356 0.000 1.181 220 A CA 1.519 53.142 52.037 -0.690 0.000 0.620 220 A CB -0.373 18.463 19.000 -0.274 0.000 0.821 220 A HN 0.531 nan 8.150 nan 0.000 0.443 221 E N -0.499 119.572 120.200 -0.215 0.000 2.285 221 E HA -0.026 4.335 4.350 0.018 0.000 0.194 221 E C 1.724 178.247 176.600 -0.128 0.000 0.997 221 E CA 0.744 57.059 56.400 -0.140 0.000 0.845 221 E CB -0.303 29.338 29.700 -0.099 0.000 0.782 221 E HN 0.569 nan 8.360 nan 0.000 0.491 222 I N 0.942 121.421 120.570 -0.152 0.000 2.830 222 I HA -0.107 4.074 4.170 0.018 0.000 0.263 222 I C 1.874 177.914 176.117 -0.127 0.000 1.230 222 I CA 0.558 61.786 61.300 -0.120 0.000 1.480 222 I CB 0.096 38.029 38.000 -0.112 0.000 1.095 222 I HN 0.043 nan 8.210 nan 0.000 0.455 223 R N 0.648 121.039 120.500 -0.181 0.000 2.334 223 R HA 0.194 4.545 4.340 0.018 0.000 0.220 223 R C 0.033 176.269 176.300 -0.107 0.000 0.917 223 R CA -0.109 55.895 56.100 -0.160 0.000 1.073 223 R CB 0.174 30.340 30.300 -0.222 0.000 1.056 223 R HN 0.196 nan 8.270 nan 0.000 0.506 224 R N 0.922 121.380 120.500 -0.071 0.000 3.423 224 R HA -0.150 4.201 4.340 0.018 0.000 0.271 224 R C -0.294 176.057 176.300 0.084 0.000 1.093 224 R CA 1.119 57.218 56.100 -0.000 0.000 0.730 224 R CB -1.901 28.421 30.300 0.037 0.000 1.190 224 R HN 0.339 nan 8.270 nan 0.000 0.437 225 M N -3.055 116.547 119.600 0.003 0.000 2.569 225 M HA 0.439 4.930 4.480 0.018 0.000 0.279 225 M C 0.057 176.311 176.300 -0.077 0.000 1.253 225 M CA -0.966 54.348 55.300 0.023 0.000 0.867 225 M CB 2.081 34.740 32.600 0.099 0.000 1.727 225 M HN 0.043 nan 8.290 nan 0.000 0.467 226 T N -0.821 113.665 114.554 -0.114 0.000 2.899 226 T HA 0.331 4.692 4.350 0.018 0.000 0.295 226 T C 1.083 175.733 174.700 -0.082 0.000 1.033 226 T CA -0.723 61.283 62.100 -0.156 0.000 1.084 226 T CB 1.220 69.956 68.868 -0.220 0.000 0.979 226 T HN 0.506 nan 8.240 nan 0.000 0.532 227 V N 2.036 121.934 119.914 -0.027 0.000 2.469 227 V HA -0.144 3.986 4.120 0.018 0.000 0.251 227 V C 2.509 178.647 176.094 0.073 0.000 1.064 227 V CA 1.289 63.664 62.300 0.126 0.000 1.066 227 V CB -0.869 31.095 31.823 0.234 0.000 0.667 227 V HN 0.800 nan 8.190 nan 0.000 0.461 228 I N 0.004 120.561 120.570 -0.022 0.000 2.286 228 I HA -0.225 3.955 4.170 0.018 0.000 0.248 228 I C 2.464 178.482 176.117 -0.164 0.000 1.115 228 I CA 1.898 63.173 61.300 -0.041 0.000 1.392 228 I CB -0.891 37.095 38.000 -0.024 0.000 1.065 228 I HN 0.516 nan 8.210 nan 0.000 0.418 229 E N 0.163 120.129 120.200 -0.391 0.000 2.042 229 E HA -0.240 4.120 4.350 0.018 0.000 0.189 229 E C 2.432 178.949 176.600 -0.138 0.000 0.974 229 E CA 0.596 56.685 56.400 -0.517 0.000 0.806 229 E CB -0.265 28.947 29.700 -0.815 0.000 0.769 229 E HN 0.323 nan 8.360 nan 0.000 0.451 230 Y N 1.401 121.598 120.300 -0.172 0.000 2.081 230 Y HA -0.202 4.359 4.550 0.018 0.000 0.280 230 Y C 0.502 176.366 175.900 -0.059 0.000 1.163 230 Y CA 1.998 60.041 58.100 -0.095 0.000 1.135 230 Y CB 0.197 38.611 38.460 -0.077 0.000 0.970 230 Y HN -0.012 nan 8.280 nan 0.000 0.498 231 D N -1.431 118.846 120.400 -0.205 0.000 2.364 231 D HA 0.234 4.885 4.640 0.018 0.000 0.251 231 D C -2.412 173.840 176.300 -0.079 0.000 1.282 231 D CA -2.053 51.798 54.000 -0.248 0.000 0.927 231 D CB 1.179 41.790 40.800 -0.314 0.000 1.267 231 D HN -0.029 nan 8.370 nan 0.000 0.531 232 P HA -0.103 nan 4.420 nan 0.000 0.223 232 P C 0.316 177.617 177.300 0.001 0.000 1.144 232 P CA 1.090 64.188 63.100 -0.005 0.000 0.783 232 P CB 0.136 31.841 31.700 0.010 0.000 0.771 233 K N -2.121 118.266 120.400 -0.020 0.000 2.896 233 K HA 0.584 4.915 4.320 0.018 0.000 0.210 233 K C -0.021 176.571 176.600 -0.013 0.000 1.116 233 K CA -0.534 55.746 56.287 -0.012 0.000 1.050 233 K CB 0.678 33.168 32.500 -0.017 0.000 0.812 233 K HN -0.158 nan 8.250 nan 0.000 0.462 234 A N 1.556 124.373 122.820 -0.004 0.000 2.304 234 A HA 0.254 4.585 4.320 0.018 0.000 0.271 234 A C 0.808 178.399 177.584 0.011 0.000 1.091 234 A CA -0.547 51.494 52.037 0.007 0.000 0.812 234 A CB 0.667 19.688 19.000 0.035 0.000 1.056 234 A HN 0.351 nan 8.150 nan 0.000 0.489 235 K N -0.065 120.338 120.400 0.006 0.000 2.063 235 K HA -0.200 4.130 4.320 0.018 0.000 0.208 235 K C 1.993 178.579 176.600 -0.023 0.000 1.048 235 K CA 1.938 58.223 56.287 -0.004 0.000 0.928 235 K CB -0.039 32.458 32.500 -0.004 0.000 0.713 235 K HN 0.729 nan 8.250 nan 0.000 0.442 236 Q N 0.835 120.619 119.800 -0.026 0.000 2.124 236 Q HA -0.072 4.279 4.340 0.018 0.000 0.202 236 Q C 1.861 177.796 176.000 -0.109 0.000 0.977 236 Q CA 1.692 57.431 55.803 -0.107 0.000 0.850 236 Q CB -0.251 28.468 28.738 -0.032 0.000 0.901 236 Q HN 0.331 nan 8.270 nan 0.000 0.429 237 A N 0.391 123.245 122.820 0.057 0.000 1.978 237 A HA -0.204 4.126 4.320 0.018 0.000 0.220 237 A C 1.699 179.325 177.584 0.069 0.000 1.170 237 A CA 1.820 53.940 52.037 0.139 0.000 0.636 237 A CB -0.547 18.512 19.000 0.098 0.000 0.810 237 A HN 0.453 nan 8.150 nan 0.000 0.448 238 D N -0.707 119.698 120.400 0.009 0.000 2.277 238 D HA -0.073 4.578 4.640 0.018 0.000 0.208 238 D C 1.546 177.828 176.300 -0.030 0.000 0.962 238 D CA 0.564 54.564 54.000 -0.000 0.000 0.865 238 D CB -0.060 40.742 40.800 0.004 0.000 0.939 238 D HN 0.461 nan 8.370 nan 0.000 0.510 239 E N 0.437 120.581 120.200 -0.094 0.000 2.072 239 E HA -0.149 4.211 4.350 0.018 0.000 0.191 239 E C 1.890 178.361 176.600 -0.215 0.000 0.985 239 E CA 0.755 57.105 56.400 -0.084 0.000 0.801 239 E CB -0.240 29.335 29.700 -0.208 0.000 0.750 239 E HN 0.450 nan 8.360 nan 0.000 0.452 240 Y N 0.779 121.049 120.300 -0.049 0.000 2.373 240 Y HA -0.013 4.547 4.550 0.017 0.000 0.293 240 Y C 2.424 178.227 175.900 -0.162 0.000 1.129 240 Y CA 0.647 58.673 58.100 -0.123 0.000 1.226 240 Y CB -0.212 38.198 38.460 -0.082 0.000 1.000 240 Y HN -0.048 nan 8.280 nan 0.000 0.549 241 R N -0.535 119.976 120.500 0.019 0.000 2.090 241 R HA -0.027 4.324 4.340 0.018 0.000 0.228 241 R C 2.442 178.691 176.300 -0.085 0.000 1.110 241 R CA 0.904 56.992 56.100 -0.021 0.000 0.973 241 R CB -0.384 29.920 30.300 0.007 0.000 0.869 241 R HN 0.271 nan 8.270 nan 0.000 0.440 242 A N 1.181 123.920 122.820 -0.135 0.000 1.930 242 A HA -0.146 4.184 4.320 0.018 0.000 0.217 242 A C 2.020 179.402 177.584 -0.335 0.000 1.175 242 A CA 0.993 52.929 52.037 -0.169 0.000 0.627 242 A CB -0.352 18.605 19.000 -0.072 0.000 0.815 242 A HN 0.240 nan 8.150 nan 0.000 0.443 243 L N -0.246 120.609 121.223 -0.612 0.000 2.027 243 L HA 0.045 4.395 4.340 0.018 0.000 0.206 243 L C 2.590 179.306 176.870 -0.258 0.000 1.074 243 L CA 2.250 56.781 54.840 -0.515 0.000 0.745 243 L CB -0.941 40.841 42.059 -0.461 0.000 0.898 243 L HN 0.294 nan 8.230 nan 0.000 0.433 244 A N -0.464 122.232 122.820 -0.206 0.000 1.940 244 A HA -0.246 4.085 4.320 0.018 0.000 0.219 244 A C 2.444 179.958 177.584 -0.116 0.000 1.176 244 A CA 1.855 53.782 52.037 -0.182 0.000 0.631 244 A CB -0.587 18.328 19.000 -0.142 0.000 0.814 244 A HN 0.478 nan 8.150 nan 0.000 0.446 245 R N 0.065 120.516 120.500 -0.081 0.000 2.062 245 R HA 0.002 4.352 4.340 0.018 0.000 0.229 245 R C 2.043 178.338 176.300 -0.007 0.000 1.128 245 R CA 1.908 57.993 56.100 -0.025 0.000 0.960 245 R CB -0.382 29.908 30.300 -0.016 0.000 0.855 245 R HN 0.536 nan 8.270 nan 0.000 0.432 246 K N -0.524 119.860 120.400 -0.027 0.000 2.097 246 K HA -0.093 4.237 4.320 0.018 0.000 0.206 246 K C 1.914 178.532 176.600 0.030 0.000 1.049 246 K CA 1.464 57.760 56.287 0.015 0.000 0.933 246 K CB -0.133 32.381 32.500 0.024 0.000 0.717 246 K HN 0.017 nan 8.250 nan 0.000 0.442 247 V N 0.890 120.780 119.914 -0.040 0.000 2.295 247 V HA -0.234 3.897 4.120 0.018 0.000 0.246 247 V C 2.252 178.412 176.094 0.109 0.000 1.049 247 V CA 1.526 63.792 62.300 -0.056 0.000 1.024 247 V CB -0.264 31.401 31.823 -0.263 0.000 0.648 247 V HN 0.084 nan 8.190 nan 0.000 0.447 248 V N 0.127 120.111 119.914 0.117 0.000 2.287 248 V HA -0.262 3.868 4.120 0.018 0.000 0.248 248 V C 2.098 178.305 176.094 0.188 0.000 1.053 248 V CA 2.258 64.709 62.300 0.251 0.000 1.027 248 V CB -0.663 31.285 31.823 0.209 0.000 0.646 248 V HN 0.547 nan 8.190 nan 0.000 0.447 249 D N -0.372 120.103 120.400 0.125 0.000 2.347 249 D HA -0.010 4.641 4.640 0.018 0.000 0.215 249 D C 0.912 177.277 176.300 0.109 0.000 0.976 249 D CA 0.218 54.279 54.000 0.101 0.000 0.884 249 D CB -0.530 40.315 40.800 0.075 0.000 0.915 249 D HN 0.418 nan 8.370 nan 0.000 0.526 250 N N 1.186 119.971 118.700 0.142 0.000 2.468 250 N HA -0.052 4.698 4.740 0.018 0.000 0.265 250 N C 0.753 176.346 175.510 0.139 0.000 1.199 250 N CA 0.320 53.465 53.050 0.158 0.000 0.928 250 N CB 0.529 39.162 38.487 0.243 0.000 1.059 250 N HN -0.285 nan 8.380 nan 0.000 0.467 251 K N 2.673 123.136 120.400 0.105 0.000 2.402 251 K HA 0.131 4.462 4.320 0.018 0.000 0.203 251 K C -0.226 176.414 176.600 0.067 0.000 1.077 251 K CA -0.198 56.137 56.287 0.079 0.000 1.051 251 K CB 0.117 32.653 32.500 0.061 0.000 0.907 251 K HN 0.482 nan 8.250 nan 0.000 0.554 252 L N 3.436 124.706 121.223 0.078 0.000 2.536 252 L HA 0.140 4.490 4.340 0.018 0.000 0.282 252 L C -1.161 175.736 176.870 0.045 0.000 1.174 252 L CA 0.361 55.237 54.840 0.060 0.000 0.989 252 L CB -0.350 41.752 42.059 0.072 0.000 1.311 252 L HN -0.087 nan 8.230 nan 0.000 0.455 253 L N 7.087 128.323 121.223 0.021 0.000 2.388 253 L HA 0.422 4.773 4.340 0.018 0.000 0.267 253 L C -0.102 176.759 176.870 -0.016 0.000 0.995 253 L CA -0.350 54.483 54.840 -0.011 0.000 0.864 253 L CB 1.749 43.808 42.059 -0.001 0.000 1.216 253 L HN 0.379 nan 8.230 nan 0.000 0.430 254 V N 1.429 121.325 119.914 -0.029 0.000 2.960 254 V HA 0.635 4.766 4.120 0.018 0.000 0.315 254 V C 0.094 176.169 176.094 -0.031 0.000 1.087 254 V CA -0.909 61.377 62.300 -0.022 0.000 0.982 254 V CB 2.723 34.538 31.823 -0.013 0.000 1.039 254 V HN 0.450 nan 8.190 nan 0.000 0.437 255 I N 5.217 125.772 120.570 -0.024 0.000 2.322 255 I HA 0.344 4.524 4.170 0.018 0.000 0.292 255 I C -1.815 174.285 176.117 -0.028 0.000 1.060 255 I CA -1.522 59.761 61.300 -0.028 0.000 1.309 255 I CB 1.469 39.456 38.000 -0.022 0.000 1.415 255 I HN 0.625 nan 8.210 nan 0.000 0.492 256 P HA 0.097 nan 4.420 nan 0.000 0.274 256 P C -1.130 176.155 177.300 -0.026 0.000 1.246 256 P CA -0.452 62.630 63.100 -0.029 0.000 0.795 256 P CB 0.727 32.404 31.700 -0.038 0.000 1.006 257 N N 1.354 120.043 118.700 -0.017 0.000 2.707 257 N HA 0.276 5.026 4.740 0.018 0.000 0.235 257 N C -2.515 172.988 175.510 -0.011 0.000 1.028 257 N CA -1.285 51.757 53.050 -0.013 0.000 0.906 257 N CB 0.385 38.870 38.487 -0.004 0.000 1.131 257 N HN 0.226 nan 8.380 nan 0.000 0.509 258 P HA 0.096 nan 4.420 nan 0.000 0.267 258 P C 0.390 177.690 177.300 -0.000 0.000 1.205 258 P CA -0.082 63.008 63.100 -0.016 0.000 0.765 258 P CB 0.608 32.288 31.700 -0.032 0.000 0.828 259 I N -0.215 120.362 120.570 0.013 0.000 2.797 259 I HA 0.535 4.715 4.170 0.018 0.000 0.310 259 I C 0.589 176.729 176.117 0.039 0.000 0.990 259 I CA -0.756 60.560 61.300 0.027 0.000 1.228 259 I CB 1.304 39.326 38.000 0.037 0.000 1.406 259 I HN 0.257 nan 8.210 nan 0.000 0.534 260 T N 1.087 115.666 114.554 0.041 0.000 2.788 260 T HA 0.148 4.509 4.350 0.018 0.000 0.287 260 T C 0.988 175.730 174.700 0.069 0.000 1.007 260 T CA -0.629 61.501 62.100 0.050 0.000 1.005 260 T CB 1.015 69.905 68.868 0.036 0.000 1.012 260 T HN 0.689 nan 8.240 nan 0.000 0.530 261 M N 0.534 120.179 119.600 0.075 0.000 2.159 261 M HA -0.053 4.437 4.480 0.018 0.000 0.263 261 M C 1.528 177.855 176.300 0.044 0.000 1.063 261 M CA 1.511 56.853 55.300 0.071 0.000 1.110 261 M CB -1.652 30.975 32.600 0.046 0.000 1.374 261 M HN 0.762 nan 8.290 nan 0.000 0.411 262 D N -0.206 120.215 120.400 0.036 0.000 2.097 262 D HA -0.167 4.484 4.640 0.018 0.000 0.195 262 D C 1.856 178.178 176.300 0.036 0.000 0.989 262 D CA 1.364 55.380 54.000 0.028 0.000 0.827 262 D CB -0.041 40.773 40.800 0.023 0.000 0.966 262 D HN 0.472 nan 8.370 nan 0.000 0.456 263 E N -0.231 119.994 120.200 0.042 0.000 2.150 263 E HA -0.135 4.225 4.350 0.018 0.000 0.193 263 E C 1.850 178.487 176.600 0.062 0.000 0.985 263 E CA 0.242 56.671 56.400 0.048 0.000 0.814 263 E CB 0.014 29.741 29.700 0.046 0.000 0.752 263 E HN 0.166 nan 8.360 nan 0.000 0.466 264 L N 1.503 122.766 121.223 0.067 0.000 2.093 264 L HA -0.142 4.209 4.340 0.018 0.000 0.208 264 L C 1.741 178.652 176.870 0.069 0.000 1.085 264 L CA 1.783 56.670 54.840 0.077 0.000 0.755 264 L CB -0.114 42.004 42.059 0.098 0.000 0.904 264 L HN 0.010 nan 8.230 nan 0.000 0.435 265 E N -1.070 119.161 120.200 0.051 0.000 2.216 265 E HA -0.148 4.213 4.350 0.018 0.000 0.192 265 E C 1.889 178.519 176.600 0.050 0.000 0.988 265 E CA 0.448 56.873 56.400 0.042 0.000 0.834 265 E CB 0.084 29.798 29.700 0.022 0.000 0.772 265 E HN 0.429 nan 8.360 nan 0.000 0.479 266 E N 0.749 120.980 120.200 0.052 0.000 2.051 266 E HA -0.161 4.200 4.350 0.018 0.000 0.192 266 E C 2.076 178.724 176.600 0.080 0.000 0.991 266 E CA 0.683 57.113 56.400 0.049 0.000 0.799 266 E CB -0.139 29.587 29.700 0.043 0.000 0.748 266 E HN 0.145 nan 8.360 nan 0.000 0.449 267 L N 0.562 121.862 121.223 0.128 0.000 2.046 267 L HA -0.141 4.210 4.340 0.018 0.000 0.208 267 L C 2.424 179.469 176.870 0.291 0.000 1.077 267 L CA 1.270 56.257 54.840 0.246 0.000 0.747 267 L CB -0.640 41.536 42.059 0.195 0.000 0.896 267 L HN 0.116 nan 8.230 nan 0.000 0.432 268 L N -2.209 119.115 121.223 0.168 0.000 2.156 268 L HA -0.192 4.158 4.340 0.018 0.000 0.208 268 L C 2.419 179.362 176.870 0.121 0.000 1.095 268 L CA 0.953 55.880 54.840 0.146 0.000 0.770 268 L CB -0.312 41.799 42.059 0.086 0.000 0.914 268 L HN 0.289 nan 8.230 nan 0.000 0.439 269 M N -0.299 119.348 119.600 0.078 0.000 2.123 269 M HA -0.183 4.307 4.480 0.018 0.000 0.263 269 M C 2.255 178.556 176.300 0.002 0.000 1.069 269 M CA 1.751 57.072 55.300 0.035 0.000 1.133 269 M CB -0.082 32.528 32.600 0.016 0.000 1.356 269 M HN 0.255 nan 8.290 nan 0.000 0.415 270 E N -0.639 119.537 120.200 -0.040 0.000 2.274 270 E HA -0.153 4.208 4.350 0.018 0.000 0.194 270 E C 1.142 177.527 176.600 -0.358 0.000 0.996 270 E CA 1.048 57.326 56.400 -0.203 0.000 0.840 270 E CB -0.329 29.194 29.700 -0.295 0.000 0.772 270 E HN 0.471 nan 8.360 nan 0.000 0.491 271 F N 0.598 120.555 119.950 0.011 0.000 2.732 271 F HA 0.343 4.880 4.527 0.017 0.000 0.303 271 F C 1.486 177.293 175.800 0.011 0.000 1.110 271 F CA 0.444 58.451 58.000 0.012 0.000 1.355 271 F CB 1.084 40.095 39.000 0.018 0.000 1.081 271 F HN 0.227 nan 8.300 nan 0.000 0.565 272 G N 0.314 109.176 108.800 0.104 0.000 2.143 272 G HA2 -0.321 3.649 3.960 0.018 0.000 0.249 272 G HA3 -0.321 3.649 3.960 0.018 0.000 0.249 272 G C 0.910 175.853 174.900 0.072 0.000 0.981 272 G CA 0.525 45.665 45.100 0.067 0.000 0.665 272 G HN 0.313 nan 8.290 nan 0.000 0.528 273 I N 0.043 120.667 120.570 0.090 0.000 2.339 273 I HA 0.302 4.482 4.170 0.018 0.000 0.245 273 I C 1.923 178.068 176.117 0.046 0.000 1.096 273 I CA 1.064 62.404 61.300 0.066 0.000 1.408 273 I CB -0.097 37.947 38.000 0.073 0.000 1.092 273 I HN 0.372 nan 8.210 nan 0.000 0.423 274 M N 0.966 120.594 119.600 0.047 0.000 2.188 274 M HA 0.160 4.650 4.480 0.018 0.000 0.357 274 M C -0.134 176.179 176.300 0.022 0.000 1.204 274 M CA -0.320 54.998 55.300 0.030 0.000 1.095 274 M CB 0.781 33.398 32.600 0.029 0.000 1.604 274 M HN -0.001 nan 8.290 nan 0.000 0.464 275 E N 2.334 122.542 120.200 0.013 0.000 2.349 275 E HA 0.239 4.600 4.350 0.018 0.000 0.262 275 E C -0.864 175.738 176.600 0.004 0.000 1.088 275 E CA -0.277 56.127 56.400 0.007 0.000 0.899 275 E CB 1.234 30.937 29.700 0.005 0.000 1.044 275 E HN 0.409 nan 8.360 nan 0.000 0.420 276 V N 1.996 121.910 119.914 0.001 0.000 2.555 276 V HA 0.020 4.151 4.120 0.018 0.000 0.286 276 V C 0.577 176.670 176.094 -0.002 0.000 1.044 276 V CA -0.242 62.057 62.300 -0.002 0.000 1.026 276 V CB 0.324 32.144 31.823 -0.005 0.000 0.981 276 V HN 0.580 nan 8.190 nan 0.000 0.480 277 E N 2.316 122.515 120.200 -0.002 0.000 2.249 277 E HA 0.387 4.748 4.350 0.018 0.000 0.280 277 E C -0.868 175.731 176.600 -0.003 0.000 1.016 277 E CA -0.773 55.626 56.400 -0.003 0.000 0.830 277 E CB 1.348 31.046 29.700 -0.003 0.000 1.081 277 E HN 0.603 nan 8.360 nan 0.000 0.395 278 D N 3.044 123.442 120.400 -0.003 0.000 2.365 278 D HA 0.015 4.665 4.640 0.018 0.000 0.237 278 D C 0.429 176.728 176.300 -0.003 0.000 1.190 278 D CA -0.324 53.674 54.000 -0.003 0.000 0.867 278 D CB 0.900 41.698 40.800 -0.003 0.000 1.050 278 D HN 0.408 nan 8.370 nan 0.000 0.491 279 E N 1.805 122.004 120.200 -0.003 0.000 2.160 279 E HA -0.169 4.191 4.350 0.018 0.000 0.195 279 E C 1.878 178.477 176.600 -0.002 0.000 0.991 279 E CA 0.999 57.398 56.400 -0.002 0.000 0.810 279 E CB -0.366 29.333 29.700 -0.002 0.000 0.742 279 E HN 0.626 nan 8.360 nan 0.000 0.466 280 S N 1.110 116.808 115.700 -0.002 0.000 2.423 280 S HA -0.108 4.373 4.470 0.018 0.000 0.231 280 S C 2.085 176.684 174.600 -0.002 0.000 1.014 280 S CA 1.042 59.241 58.200 -0.002 0.000 0.965 280 S CB -0.701 62.498 63.200 -0.002 0.000 0.785 280 S HN 0.466 nan 8.310 nan 0.000 0.495 281 I N -0.679 119.890 120.570 -0.002 0.000 3.793 281 I HA 0.368 4.549 4.170 0.018 0.000 0.315 281 I C -0.082 176.034 176.117 -0.002 0.000 1.275 281 I CA -0.470 60.829 61.300 -0.002 0.000 1.214 281 I CB -0.115 37.883 38.000 -0.002 0.000 1.018 281 I HN -0.040 nan 8.210 nan 0.000 0.439 282 V N 3.648 123.560 119.914 -0.002 0.000 2.521 282 V HA 0.378 4.509 4.120 0.018 0.000 0.286 282 V C 1.487 177.580 176.094 -0.002 0.000 1.034 282 V CA 1.006 63.305 62.300 -0.002 0.000 1.045 282 V CB 0.189 32.010 31.823 -0.003 0.000 0.974 282 V HN 0.753 nan 8.190 nan 0.000 0.480 283 G N 4.186 112.985 108.800 -0.002 0.000 2.184 283 G HA2 -0.206 3.765 3.960 0.018 0.000 0.264 283 G HA3 -0.206 3.765 3.960 0.018 0.000 0.264 283 G C 0.208 175.107 174.900 -0.001 0.000 0.975 283 G CA -0.085 45.014 45.100 -0.002 0.000 0.642 283 G HN 0.523 nan 8.290 nan 0.000 0.536 284 K N 1.792 122.191 120.400 -0.001 0.000 2.159 284 K HA 0.562 4.893 4.320 0.018 0.000 0.266 284 K C 1.024 177.623 176.600 -0.001 0.000 0.975 284 K CA 0.221 56.507 56.287 -0.001 0.000 0.865 284 K CB 1.365 33.864 32.500 -0.001 0.000 1.087 284 K HN 0.473 nan 8.250 nan 0.000 0.446 285 T N -1.720 112.833 114.554 -0.001 0.000 2.732 285 T HA 0.235 4.596 4.350 0.018 0.000 0.287 285 T C 1.373 176.073 174.700 -0.001 0.000 0.993 285 T CA -0.154 61.946 62.100 -0.001 0.000 0.966 285 T CB 0.747 69.615 68.868 -0.001 0.000 1.047 285 T HN 0.449 nan 8.240 nan 0.000 0.527 286 A N -0.179 122.640 122.820 -0.001 0.000 2.216 286 A HA 0.005 4.336 4.320 0.018 0.000 0.214 286 A C 2.218 179.802 177.584 -0.001 0.000 1.160 286 A CA 0.632 52.668 52.037 -0.001 0.000 0.725 286 A CB -0.702 18.298 19.000 -0.000 0.000 0.784 286 A HN 0.848 nan 8.150 nan 0.000 0.472 287 E N 0.039 120.238 120.200 -0.001 0.000 2.060 287 E HA -0.127 4.233 4.350 0.018 0.000 0.189 287 E C 1.779 178.378 176.600 -0.001 0.000 0.974 287 E CA 1.161 57.561 56.400 -0.000 0.000 0.808 287 E CB -0.278 29.421 29.700 -0.000 0.000 0.768 287 E HN 0.675 nan 8.360 nan 0.000 0.453 288 E N 0.728 120.927 120.200 -0.001 0.000 2.051 288 E HA -0.073 4.287 4.350 0.018 0.000 0.192 288 E C 0.947 177.547 176.600 -0.001 0.000 0.991 288 E CA 0.705 57.104 56.400 -0.001 0.000 0.799 288 E CB 0.164 29.864 29.700 -0.001 0.000 0.748 288 E HN -0.044 nan 8.360 nan 0.000 0.449 289 V N 0.000 119.913 119.914 -0.001 0.000 2.409 289 V HA 0.000 4.131 4.120 0.018 0.000 0.244 289 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 289 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556