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 1nip_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVG 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 0.000 177.497 177.584 -0.144 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 2 M N 1.748 121.266 119.600 -0.137 0.000 2.336 2 M HA 0.086 4.519 4.480 -0.078 0.000 0.371 2 M C -0.096 176.077 176.300 -0.212 0.000 1.542 2 M CA 0.776 55.964 55.300 -0.186 0.000 0.959 2 M CB -0.008 32.540 32.600 -0.086 0.000 2.033 2 M HN 0.517 nan 8.290 nan 0.000 0.472 3 R N 4.424 124.695 120.500 -0.382 0.000 2.404 3 R HA 0.289 4.582 4.340 -0.078 0.000 0.291 3 R C -0.717 175.488 176.300 -0.158 0.000 1.025 3 R CA -0.482 55.453 56.100 -0.274 0.000 0.991 3 R CB 0.853 30.952 30.300 -0.334 0.000 1.053 3 R HN 0.667 nan 8.270 nan 0.000 0.479 4 Q N 2.207 121.977 119.800 -0.049 0.000 2.560 4 Q HA 0.243 4.536 4.340 -0.078 0.000 0.238 4 Q C -0.914 175.114 176.000 0.047 0.000 1.079 4 Q CA -0.519 55.302 55.803 0.030 0.000 0.866 4 Q CB 0.740 29.577 28.738 0.164 0.000 1.153 4 Q HN 0.665 nan 8.270 nan 0.000 0.530 5 C N 0.346 119.602 119.300 -0.074 0.000 2.354 5 C HA 1.011 5.424 4.460 -0.078 0.000 0.381 5 C C 0.218 175.293 174.990 0.142 0.000 1.240 5 C CA -0.982 58.044 59.018 0.013 0.000 2.089 5 C CB 0.914 28.680 27.740 0.044 0.000 2.234 5 C HN 0.752 nan 8.230 nan 0.000 0.544 6 A N 0.466 123.501 122.820 0.359 0.000 2.547 6 A HA 0.692 4.965 4.320 -0.078 0.000 0.298 6 A C -1.219 176.691 177.584 0.543 0.000 1.062 6 A CA -0.334 52.016 52.037 0.521 0.000 0.748 6 A CB 0.391 19.755 19.000 0.606 0.000 1.288 6 A HN 0.762 nan 8.150 nan 0.000 0.396 7 I N 2.021 122.901 120.570 0.518 0.000 2.440 7 I HA 0.509 4.632 4.170 -0.078 0.000 0.294 7 I C -0.614 175.751 176.117 0.414 0.000 0.995 7 I CA -0.193 61.363 61.300 0.426 0.000 1.306 7 I CB 1.019 39.175 38.000 0.260 0.000 1.407 7 I HN 0.682 nan 8.210 nan 0.000 0.501 8 Y N 2.793 123.182 120.300 0.149 0.000 2.605 8 Y HA 0.848 5.345 4.550 -0.089 0.000 0.343 8 Y C 0.437 176.379 175.900 0.069 0.000 1.036 8 Y CA -0.681 57.480 58.100 0.102 0.000 1.065 8 Y CB 2.348 40.862 38.460 0.091 0.000 1.288 8 Y HN 0.648 nan 8.280 nan 0.000 0.481 9 G N 1.240 110.149 108.800 0.181 0.000 2.361 9 G HA2 0.157 4.070 3.960 -0.078 0.000 0.305 9 G HA3 0.157 4.070 3.960 -0.078 0.000 0.305 9 G C -1.783 173.125 174.900 0.013 0.000 1.367 9 G CA -1.264 43.902 45.100 0.110 0.000 0.951 9 G HN 0.627 nan 8.290 nan 0.000 0.615 10 K N -0.031 120.380 120.400 0.017 0.000 2.414 10 K HA 0.505 4.779 4.320 -0.078 0.000 0.272 10 K C 0.927 177.505 176.600 -0.036 0.000 0.993 10 K CA 0.511 56.788 56.287 -0.017 0.000 0.964 10 K CB 0.360 32.864 32.500 0.008 0.000 0.925 10 K HN 1.064 nan 8.250 nan 0.000 0.487 11 G N 0.869 109.635 108.800 -0.058 0.000 2.467 11 G HA2 0.437 4.350 3.960 -0.078 0.000 0.257 11 G HA3 0.437 4.350 3.960 -0.078 0.000 0.257 11 G C 0.542 175.419 174.900 -0.037 0.000 1.227 11 G CA -0.218 44.851 45.100 -0.053 0.000 0.835 11 G HN 1.090 nan 8.290 nan 0.000 0.556 12 G N 0.300 109.080 108.800 -0.033 0.000 2.138 12 G HA2 -0.219 3.694 3.960 -0.078 0.000 0.193 12 G HA3 -0.219 3.694 3.960 -0.078 0.000 0.193 12 G C 0.665 175.550 174.900 -0.025 0.000 0.998 12 G CA 0.329 45.411 45.100 -0.029 0.000 0.668 12 G HN 0.789 nan 8.290 nan 0.000 0.516 13 I N -0.496 120.060 120.570 -0.024 0.000 4.070 13 I HA 0.498 4.621 4.170 -0.078 0.000 0.328 13 I C 2.010 178.110 176.117 -0.028 0.000 1.298 13 I CA 0.780 62.067 61.300 -0.022 0.000 1.173 13 I CB 0.703 38.695 38.000 -0.013 0.000 1.051 13 I HN 0.835 nan 8.210 nan 0.000 0.409 14 G N 1.358 110.140 108.800 -0.030 0.000 2.184 14 G HA2 -0.263 3.650 3.960 -0.078 0.000 0.206 14 G HA3 -0.263 3.650 3.960 -0.078 0.000 0.206 14 G C 1.065 175.944 174.900 -0.034 0.000 0.995 14 G CA 0.338 45.418 45.100 -0.035 0.000 0.651 14 G HN 0.209 nan 8.290 nan 0.000 0.511 15 K N 1.349 121.733 120.400 -0.025 0.000 2.023 15 K HA -0.324 3.949 4.320 -0.078 0.000 0.227 15 K C 2.797 179.373 176.600 -0.040 0.000 1.054 15 K CA 3.099 59.373 56.287 -0.020 0.000 0.977 15 K CB -0.619 31.873 32.500 -0.012 0.000 0.733 15 K HN 0.799 nan 8.250 nan 0.000 0.451 16 S N -0.477 115.197 115.700 -0.043 0.000 2.423 16 S HA -0.176 4.247 4.470 -0.078 0.000 0.238 16 S C 2.005 176.556 174.600 -0.082 0.000 1.028 16 S CA 2.047 60.213 58.200 -0.055 0.000 1.000 16 S CB -0.659 62.513 63.200 -0.047 0.000 0.797 16 S HN 0.414 nan 8.310 nan 0.000 0.487 17 T N 2.185 116.690 114.554 -0.082 0.000 2.781 17 T HA -0.010 4.294 4.350 -0.078 0.000 0.252 17 T C 2.071 176.680 174.700 -0.151 0.000 1.039 17 T CA 1.707 63.738 62.100 -0.115 0.000 1.147 17 T CB -0.807 68.006 68.868 -0.092 0.000 0.865 17 T HN 0.639 nan 8.240 nan 0.000 0.423 18 T N 1.479 115.988 114.554 -0.076 0.000 2.803 18 T HA -0.110 4.193 4.350 -0.078 0.000 0.269 18 T C 2.113 176.756 174.700 -0.094 0.000 1.052 18 T CA 1.462 63.558 62.100 -0.007 0.000 1.136 18 T CB -0.721 68.165 68.868 0.030 0.000 0.864 18 T HN 0.313 nan 8.240 nan 0.000 0.467 19 T N 1.970 116.453 114.554 -0.119 0.000 2.746 19 T HA -0.108 4.195 4.350 -0.078 0.000 0.267 19 T C 2.121 176.672 174.700 -0.250 0.000 1.039 19 T CA 1.222 63.212 62.100 -0.183 0.000 1.142 19 T CB -0.239 68.549 68.868 -0.133 0.000 0.866 19 T HN 0.472 nan 8.240 nan 0.000 0.444 20 Q N 0.169 119.842 119.800 -0.212 0.000 2.269 20 Q HA 0.061 4.354 4.340 -0.078 0.000 0.201 20 Q C 2.241 178.075 176.000 -0.277 0.000 0.946 20 Q CA 0.532 56.203 55.803 -0.220 0.000 0.877 20 Q CB 0.105 28.740 28.738 -0.172 0.000 0.963 20 Q HN 0.408 nan 8.270 nan 0.000 0.472 21 N N 0.593 119.057 118.700 -0.395 0.000 2.171 21 N HA -0.129 4.564 4.740 -0.078 0.000 0.184 21 N C 1.739 177.064 175.510 -0.307 0.000 1.021 21 N CA 0.670 53.379 53.050 -0.569 0.000 0.854 21 N CB -0.184 37.351 38.487 -1.587 0.000 0.994 21 N HN 0.131 nan 8.380 nan 0.000 0.426 22 L N 1.357 122.448 121.223 -0.220 0.000 1.965 22 L HA -0.234 4.059 4.340 -0.078 0.000 0.226 22 L C 2.232 178.966 176.870 -0.226 0.000 1.083 22 L CA 1.433 56.164 54.840 -0.181 0.000 0.790 22 L CB -0.735 41.149 42.059 -0.292 0.000 0.898 22 L HN -0.087 nan 8.230 nan 0.000 0.439 23 V N -0.265 119.456 119.914 -0.321 0.000 2.495 23 V HA -0.420 3.653 4.120 -0.078 0.000 0.260 23 V C 2.519 178.554 176.094 -0.098 0.000 1.097 23 V CA 1.888 64.037 62.300 -0.251 0.000 1.105 23 V CB -1.275 30.398 31.823 -0.251 0.000 0.678 23 V HN 0.652 nan 8.190 nan 0.000 0.469 24 A N -0.588 122.193 122.820 -0.066 0.000 1.874 24 A HA 0.074 4.347 4.320 -0.078 0.000 0.214 24 A C 2.462 180.081 177.584 0.057 0.000 1.189 24 A CA 1.599 53.675 52.037 0.066 0.000 0.615 24 A CB -0.782 18.280 19.000 0.105 0.000 0.830 24 A HN 0.575 nan 8.150 nan 0.000 0.443 25 A N -0.076 122.752 122.820 0.013 0.000 1.884 25 A HA -0.208 4.065 4.320 -0.078 0.000 0.219 25 A C 1.985 179.574 177.584 0.008 0.000 1.197 25 A CA 2.020 54.072 52.037 0.025 0.000 0.637 25 A CB -0.893 18.120 19.000 0.022 0.000 0.827 25 A HN 0.459 nan 8.150 nan 0.000 0.450 26 L N -0.822 120.382 121.223 -0.032 0.000 2.151 26 L HA -0.272 4.021 4.340 -0.078 0.000 0.215 26 L C 2.844 179.722 176.870 0.012 0.000 1.084 26 L CA 2.133 56.957 54.840 -0.026 0.000 0.764 26 L CB -0.718 41.297 42.059 -0.074 0.000 0.891 26 L HN 0.475 nan 8.230 nan 0.000 0.435 27 A N -1.789 121.029 122.820 -0.003 0.000 1.878 27 A HA -0.124 4.150 4.320 -0.078 0.000 0.213 27 A C 2.277 179.829 177.584 -0.052 0.000 1.192 27 A CA 0.904 52.914 52.037 -0.043 0.000 0.619 27 A CB -0.474 18.465 19.000 -0.102 0.000 0.837 27 A HN 0.378 nan 8.150 nan 0.000 0.446 28 E N -0.526 119.667 120.200 -0.010 0.000 2.209 28 E HA -0.135 4.168 4.350 -0.078 0.000 0.196 28 E C 1.178 177.784 176.600 0.011 0.000 0.993 28 E CA 0.865 57.272 56.400 0.011 0.000 0.819 28 E CB -0.127 29.612 29.700 0.065 0.000 0.745 28 E HN 0.552 nan 8.360 nan 0.000 0.477 29 M N -0.659 118.951 119.600 0.017 0.000 2.571 29 M HA 0.068 4.501 4.480 -0.078 0.000 0.235 29 M C 1.203 177.524 176.300 0.034 0.000 1.216 29 M CA 0.587 55.905 55.300 0.029 0.000 0.979 29 M CB 0.673 33.295 32.600 0.036 0.000 1.616 29 M HN 0.281 nan 8.290 nan 0.000 0.469 30 G N 0.952 109.761 108.800 0.015 0.000 2.377 30 G HA2 -0.292 3.621 3.960 -0.078 0.000 0.250 30 G HA3 -0.292 3.621 3.960 -0.078 0.000 0.250 30 G C 0.324 175.246 174.900 0.038 0.000 1.039 30 G CA 0.307 45.418 45.100 0.018 0.000 0.625 30 G HN 0.361 nan 8.290 nan 0.000 0.526 31 K N 1.814 122.260 120.400 0.075 0.000 2.448 31 K HA 0.551 4.824 4.320 -0.078 0.000 0.278 31 K C 0.675 177.340 176.600 0.108 0.000 1.009 31 K CA 0.998 57.367 56.287 0.137 0.000 0.995 31 K CB 0.516 33.173 32.500 0.261 0.000 0.917 31 K HN 0.746 nan 8.250 nan 0.000 0.481 32 K N 2.438 122.904 120.400 0.110 0.000 2.284 32 K HA 0.391 4.664 4.320 -0.078 0.000 0.287 32 K C -0.394 176.284 176.600 0.130 0.000 1.081 32 K CA -0.558 55.774 56.287 0.076 0.000 0.910 32 K CB 0.474 32.994 32.500 0.033 0.000 1.088 32 K HN 0.395 nan 8.250 nan 0.000 0.478 33 V N 2.703 122.689 119.914 0.119 0.000 2.881 33 V HA 0.726 4.800 4.120 -0.078 0.000 0.316 33 V C -0.048 176.092 176.094 0.076 0.000 1.070 33 V CA -0.946 61.453 62.300 0.165 0.000 0.976 33 V CB 1.830 33.782 31.823 0.215 0.000 1.038 33 V HN 1.006 nan 8.190 nan 0.000 0.446 34 M N 4.169 123.811 119.600 0.069 0.000 2.484 34 M HA 0.727 5.160 4.480 -0.078 0.000 0.289 34 M C -2.263 174.041 176.300 0.008 0.000 1.206 34 M CA -0.578 54.718 55.300 -0.005 0.000 0.892 34 M CB 2.346 34.889 32.600 -0.096 0.000 1.712 34 M HN 0.732 nan 8.290 nan 0.000 0.462 35 I N 3.974 124.540 120.570 -0.007 0.000 2.534 35 I HA 0.526 4.649 4.170 -0.078 0.000 0.288 35 I C -1.957 174.162 176.117 0.004 0.000 1.077 35 I CA -0.725 60.584 61.300 0.014 0.000 1.051 35 I CB 2.073 40.094 38.000 0.036 0.000 1.234 35 I HN 0.548 nan 8.210 nan 0.000 0.425 36 V N 7.433 127.354 119.914 0.012 0.000 2.294 36 V HA 0.444 4.517 4.120 -0.078 0.000 0.272 36 V C 0.833 177.023 176.094 0.160 0.000 1.027 36 V CA -0.310 62.062 62.300 0.120 0.000 0.823 36 V CB 1.113 33.092 31.823 0.259 0.000 1.030 36 V HN 0.887 nan 8.190 nan 0.000 0.457 37 G N 3.941 112.798 108.800 0.095 0.000 2.346 37 G HA2 0.240 4.153 3.960 -0.078 0.000 0.275 37 G HA3 0.240 4.153 3.960 -0.078 0.000 0.275 37 G C 0.491 175.444 174.900 0.088 0.000 1.190 37 G CA -0.141 45.005 45.100 0.076 0.000 1.015 37 G HN 0.909 nan 8.290 nan 0.000 0.441 38 C N 2.270 121.629 119.300 0.100 0.000 3.240 38 C HA 0.269 4.682 4.460 -0.078 0.000 0.271 38 C C 0.207 175.254 174.990 0.095 0.000 1.534 38 C CA -1.210 57.862 59.018 0.091 0.000 1.796 38 C CB -0.853 26.950 27.740 0.106 0.000 2.892 38 C HN 0.619 nan 8.230 nan 0.000 0.566 39 D N 2.091 122.532 120.400 0.069 0.000 2.193 39 D HA 0.325 4.918 4.640 -0.078 0.000 0.244 39 D C -1.508 174.823 176.300 0.052 0.000 1.064 39 D CA -1.454 52.582 54.000 0.060 0.000 0.845 39 D CB 2.547 43.352 40.800 0.008 0.000 1.148 39 D HN 0.044 nan 8.370 nan 0.000 0.464 40 P HA 0.023 nan 4.420 nan 0.000 0.220 40 P C 1.009 178.322 177.300 0.022 0.000 1.154 40 P CA 0.629 63.760 63.100 0.051 0.000 0.830 40 P CB 0.856 32.603 31.700 0.080 0.000 0.803 41 K N 0.045 120.452 120.400 0.011 0.000 2.001 41 K HA 0.074 4.347 4.320 -0.078 0.000 0.208 41 K C 1.503 178.095 176.600 -0.013 0.000 1.048 41 K CA 1.021 57.303 56.287 -0.008 0.000 0.932 41 K CB -0.450 32.034 32.500 -0.026 0.000 0.715 41 K HN 0.095 nan 8.250 nan 0.000 0.437 42 A N 1.416 124.227 122.820 -0.016 0.000 2.274 42 A HA 0.151 4.424 4.320 -0.078 0.000 0.297 42 A C 0.022 177.595 177.584 -0.019 0.000 1.191 42 A CA -0.387 51.637 52.037 -0.022 0.000 0.889 42 A CB 0.300 19.283 19.000 -0.028 0.000 1.294 42 A HN 0.070 nan 8.150 nan 0.000 0.506 43 D N 0.202 120.586 120.400 -0.027 0.000 2.323 43 D HA 0.105 4.698 4.640 -0.078 0.000 0.239 43 D C 1.609 177.890 176.300 -0.030 0.000 1.129 43 D CA 0.823 54.805 54.000 -0.030 0.000 0.865 43 D CB -0.250 40.535 40.800 -0.025 0.000 0.913 43 D HN 0.425 nan 8.370 nan 0.000 0.517 44 S N -0.062 115.625 115.700 -0.022 0.000 2.264 44 S HA -0.254 4.169 4.470 -0.078 0.000 0.361 44 S C 1.220 175.804 174.600 -0.027 0.000 1.089 44 S CA 1.459 59.650 58.200 -0.016 0.000 1.906 44 S CB -0.953 62.252 63.200 0.009 0.000 1.538 44 S HN 0.307 nan 8.310 nan 0.000 0.491 45 T N 1.121 115.663 114.554 -0.020 0.000 2.849 45 T HA 0.643 4.946 4.350 -0.078 0.000 0.284 45 T C 1.001 175.677 174.700 -0.040 0.000 1.004 45 T CA 0.299 62.381 62.100 -0.031 0.000 1.021 45 T CB 1.682 70.536 68.868 -0.023 0.000 1.013 45 T HN 0.615 nan 8.240 nan 0.000 0.527 46 R N 0.098 120.565 120.500 -0.056 0.000 2.557 46 R HA 0.064 4.357 4.340 -0.078 0.000 0.028 46 R C 0.787 177.043 176.300 -0.072 0.000 0.822 46 R CA 0.115 56.184 56.100 -0.052 0.000 3.330 46 R CB -1.123 29.151 30.300 -0.044 0.000 0.820 46 R HN 0.424 nan 8.270 nan 0.000 0.560 47 L N 1.596 122.772 121.223 -0.078 0.000 2.362 47 L HA 0.089 4.382 4.340 -0.078 0.000 0.219 47 L C 1.647 178.414 176.870 -0.172 0.000 1.134 47 L CA 0.907 55.697 54.840 -0.083 0.000 0.807 47 L CB -0.207 41.796 42.059 -0.093 0.000 0.927 47 L HN 0.299 nan 8.230 nan 0.000 0.447 48 I N -0.968 119.500 120.570 -0.170 0.000 2.584 48 I HA -0.167 3.956 4.170 -0.078 0.000 0.255 48 I C 2.008 177.916 176.117 -0.349 0.000 1.145 48 I CA 1.372 62.568 61.300 -0.173 0.000 1.462 48 I CB -0.126 37.839 38.000 -0.057 0.000 1.102 48 I HN 0.106 nan 8.210 nan 0.000 0.433 49 L N -0.909 120.135 121.223 -0.299 0.000 2.513 49 L HA 0.105 4.398 4.340 -0.078 0.000 0.222 49 L C 0.198 176.926 176.870 -0.236 0.000 1.096 49 L CA 0.120 54.805 54.840 -0.258 0.000 0.857 49 L CB -0.202 41.796 42.059 -0.102 0.000 1.026 49 L HN 0.296 nan 8.230 nan 0.000 0.469 50 H N -0.964 118.087 119.070 -0.031 0.000 2.756 50 H HA -0.133 4.377 4.556 -0.077 0.000 0.315 50 H C -0.048 175.264 175.328 -0.027 0.000 1.210 50 H CA 0.565 56.591 56.048 -0.037 0.000 1.150 50 H CB -2.100 27.642 29.762 -0.032 0.000 1.463 50 H HN 0.191 nan 8.280 nan 0.000 0.427 51 S N -0.782 114.950 115.700 0.053 0.000 2.513 51 S HA 0.525 4.948 4.470 -0.078 0.000 0.299 51 S C 1.390 175.996 174.600 0.010 0.000 1.087 51 S CA -0.132 58.083 58.200 0.025 0.000 1.012 51 S CB 2.067 65.270 63.200 0.004 0.000 1.044 51 S HN 0.612 nan 8.310 nan 0.000 0.485 52 K N 1.037 121.440 120.400 0.005 0.000 2.147 52 K HA 0.441 4.714 4.320 -0.078 0.000 0.205 52 K C 0.646 177.241 176.600 -0.008 0.000 1.049 52 K CA 1.456 57.741 56.287 -0.004 0.000 0.936 52 K CB -0.383 32.114 32.500 -0.005 0.000 0.722 52 K HN 1.247 nan 8.250 nan 0.000 0.446 53 A N -0.085 122.730 122.820 -0.007 0.000 2.534 53 A HA 0.476 4.750 4.320 -0.078 0.000 0.300 53 A C -0.820 176.759 177.584 -0.009 0.000 1.054 53 A CA -0.428 51.603 52.037 -0.010 0.000 0.858 53 A CB 0.648 19.642 19.000 -0.010 0.000 1.333 53 A HN 0.390 nan 8.150 nan 0.000 0.391 54 Q N 1.324 121.117 119.800 -0.011 0.000 2.421 54 Q HA 0.169 4.462 4.340 -0.078 0.000 0.255 54 Q C -0.225 175.768 176.000 -0.012 0.000 1.013 54 Q CA -0.013 55.784 55.803 -0.011 0.000 0.895 54 Q CB 0.337 29.067 28.738 -0.013 0.000 1.271 54 Q HN 0.753 nan 8.270 nan 0.000 0.460 55 N N 2.111 120.803 118.700 -0.013 0.000 2.402 55 N HA 0.063 4.757 4.740 -0.078 0.000 0.252 55 N C -0.476 175.017 175.510 -0.028 0.000 1.118 55 N CA -0.253 52.786 53.050 -0.018 0.000 0.945 55 N CB 0.828 39.306 38.487 -0.015 0.000 1.147 55 N HN 0.560 nan 8.380 nan 0.000 0.495 56 T N -0.144 114.392 114.554 -0.030 0.000 2.856 56 T HA 0.126 4.429 4.350 -0.078 0.000 0.306 56 T C 1.415 176.072 174.700 -0.072 0.000 1.062 56 T CA -0.427 61.648 62.100 -0.042 0.000 1.083 56 T CB 0.659 69.507 68.868 -0.033 0.000 0.984 56 T HN 0.258 nan 8.240 nan 0.000 0.542 57 I N 1.741 122.247 120.570 -0.106 0.000 2.090 57 I HA -0.117 4.006 4.170 -0.078 0.000 0.236 57 I C 2.828 178.857 176.117 -0.147 0.000 1.064 57 I CA 1.373 62.562 61.300 -0.185 0.000 1.324 57 I CB -0.334 37.496 38.000 -0.284 0.000 1.044 57 I HN 0.703 nan 8.210 nan 0.000 0.399 58 M N -0.042 119.489 119.600 -0.114 0.000 2.331 58 M HA -0.277 4.156 4.480 -0.078 0.000 0.260 58 M C 2.080 178.344 176.300 -0.061 0.000 1.072 58 M CA 1.759 57.009 55.300 -0.082 0.000 1.065 58 M CB -0.574 31.989 32.600 -0.061 0.000 1.392 58 M HN 0.364 nan 8.290 nan 0.000 0.427 59 E N -0.885 119.280 120.200 -0.058 0.000 2.140 59 E HA -0.135 4.169 4.350 -0.078 0.000 0.191 59 E C 1.777 178.352 176.600 -0.043 0.000 0.973 59 E CA 0.657 57.032 56.400 -0.041 0.000 0.829 59 E CB 0.108 29.787 29.700 -0.035 0.000 0.781 59 E HN 0.347 nan 8.360 nan 0.000 0.466 60 M N 0.537 120.101 119.600 -0.060 0.000 2.200 60 M HA -0.022 4.411 4.480 -0.078 0.000 0.265 60 M C 1.962 178.231 176.300 -0.051 0.000 1.066 60 M CA 1.243 56.509 55.300 -0.056 0.000 1.127 60 M CB -0.162 32.389 32.600 -0.081 0.000 1.379 60 M HN 0.117 nan 8.290 nan 0.000 0.420 61 A N -0.265 122.512 122.820 -0.073 0.000 1.858 61 A HA -0.057 4.216 4.320 -0.078 0.000 0.216 61 A C 2.368 179.936 177.584 -0.026 0.000 1.190 61 A CA 2.198 54.202 52.037 -0.055 0.000 0.617 61 A CB -1.518 17.440 19.000 -0.071 0.000 0.827 61 A HN 0.548 nan 8.150 nan 0.000 0.443 62 A N -0.761 122.042 122.820 -0.028 0.000 1.915 62 A HA -0.167 4.106 4.320 -0.078 0.000 0.220 62 A C 2.176 179.754 177.584 -0.010 0.000 1.198 62 A CA 3.426 55.452 52.037 -0.017 0.000 0.647 62 A CB -1.454 17.534 19.000 -0.019 0.000 0.825 62 A HN 0.927 nan 8.150 nan 0.000 0.456 63 E N -0.667 119.526 120.200 -0.011 0.000 2.035 63 E HA -0.133 4.170 4.350 -0.078 0.000 0.204 63 E C 2.433 179.033 176.600 0.001 0.000 1.025 63 E CA 2.814 59.212 56.400 -0.004 0.000 0.835 63 E CB -1.391 28.307 29.700 -0.004 0.000 0.764 63 E HN 1.316 nan 8.360 nan 0.000 0.457 64 A N -1.324 121.499 122.820 0.004 0.000 1.933 64 A HA 0.320 4.593 4.320 -0.078 0.000 0.218 64 A C 2.664 180.254 177.584 0.010 0.000 1.175 64 A CA 2.572 54.616 52.037 0.012 0.000 0.628 64 A CB -0.431 18.581 19.000 0.021 0.000 0.814 64 A HN 1.779 nan 8.150 nan 0.000 0.444 65 G N -3.176 105.627 108.800 0.006 0.000 2.284 65 G HA2 -0.135 3.778 3.960 -0.078 0.000 0.216 65 G HA3 -0.135 3.778 3.960 -0.078 0.000 0.216 65 G C 0.352 175.258 174.900 0.009 0.000 1.009 65 G CA 0.447 45.551 45.100 0.006 0.000 0.625 65 G HN 1.131 nan 8.290 nan 0.000 0.501 66 T N -0.052 114.512 114.554 0.017 0.000 2.903 66 T HA 0.556 4.859 4.350 -0.078 0.000 0.299 66 T C 1.206 175.931 174.700 0.042 0.000 1.093 66 T CA 0.014 62.131 62.100 0.028 0.000 1.002 66 T CB 2.376 71.266 68.868 0.037 0.000 1.127 66 T HN 0.487 nan 8.240 nan 0.000 0.488 67 V N 0.618 120.568 119.914 0.059 0.000 2.591 67 V HA 0.030 4.103 4.120 -0.078 0.000 0.249 67 V C 3.061 179.289 176.094 0.224 0.000 1.053 67 V CA 1.964 64.327 62.300 0.105 0.000 1.068 67 V CB -1.496 30.384 31.823 0.095 0.000 0.689 67 V HN 1.087 nan 8.190 nan 0.000 0.462 68 E N 1.209 121.500 120.200 0.152 0.000 2.233 68 E HA -0.328 3.975 4.350 -0.078 0.000 0.199 68 E C 1.594 178.258 176.600 0.107 0.000 1.004 68 E CA 1.938 58.409 56.400 0.118 0.000 0.819 68 E CB -0.662 29.078 29.700 0.067 0.000 0.738 68 E HN 0.807 nan 8.360 nan 0.000 0.478 69 D N -0.371 120.093 120.400 0.107 0.000 2.096 69 D HA 0.061 4.654 4.640 -0.078 0.000 0.207 69 D C 1.755 178.141 176.300 0.143 0.000 0.976 69 D CA 1.169 55.224 54.000 0.093 0.000 0.875 69 D CB -1.453 39.385 40.800 0.064 0.000 1.009 69 D HN 0.770 nan 8.370 nan 0.000 0.449 70 L N 1.343 122.662 121.223 0.160 0.000 3.544 70 L HA 0.219 4.512 4.340 -0.078 0.000 0.404 70 L C 0.735 177.784 176.870 0.299 0.000 1.080 70 L CA 1.050 55.999 54.840 0.181 0.000 0.763 70 L CB -2.111 39.982 42.059 0.056 0.000 1.168 70 L HN 0.379 nan 8.230 nan 0.000 0.723 71 E N 3.867 124.179 120.200 0.188 0.000 2.089 71 E HA 0.527 4.830 4.350 -0.078 0.000 0.284 71 E C 1.161 177.883 176.600 0.204 0.000 1.023 71 E CA 0.048 56.551 56.400 0.171 0.000 0.819 71 E CB 1.014 30.769 29.700 0.091 0.000 1.076 71 E HN 1.188 nan 8.360 nan 0.000 0.396 72 L N 1.058 122.431 121.223 0.250 0.000 2.244 72 L HA -0.446 3.847 4.340 -0.078 0.000 0.239 72 L C 2.580 179.539 176.870 0.149 0.000 1.131 72 L CA 2.934 57.906 54.840 0.219 0.000 0.854 72 L CB -0.184 41.925 42.059 0.083 0.000 0.951 72 L HN 0.917 nan 8.230 nan 0.000 0.449 73 E N 0.053 120.307 120.200 0.090 0.000 2.063 73 E HA -0.312 3.991 4.350 -0.078 0.000 0.221 73 E C 1.536 178.171 176.600 0.058 0.000 1.052 73 E CA 2.344 58.779 56.400 0.060 0.000 0.891 73 E CB -0.250 29.477 29.700 0.046 0.000 0.792 73 E HN 0.569 nan 8.360 nan 0.000 0.482 74 D N -1.113 119.322 120.400 0.059 0.000 2.347 74 D HA -0.167 4.426 4.640 -0.078 0.000 0.208 74 D C 1.585 177.904 176.300 0.033 0.000 0.994 74 D CA 1.463 55.488 54.000 0.042 0.000 0.924 74 D CB -0.082 40.744 40.800 0.044 0.000 0.892 74 D HN 0.205 nan 8.370 nan 0.000 0.471 75 V N -1.185 118.766 119.914 0.061 0.000 3.484 75 V HA 0.175 4.248 4.120 -0.078 0.000 0.252 75 V C 0.589 176.717 176.094 0.057 0.000 1.282 75 V CA -0.213 62.113 62.300 0.044 0.000 1.104 75 V CB 0.541 32.403 31.823 0.065 0.000 0.868 75 V HN -0.019 nan 8.190 nan 0.000 0.457 76 L N 2.194 123.460 121.223 0.072 0.000 2.295 76 L HA 0.704 4.997 4.340 -0.078 0.000 0.281 76 L C 0.184 177.070 176.870 0.027 0.000 1.018 76 L CA 0.254 55.124 54.840 0.050 0.000 0.841 76 L CB 0.722 42.815 42.059 0.057 0.000 1.218 76 L HN 0.178 nan 8.230 nan 0.000 0.424 77 K N 3.650 124.057 120.400 0.012 0.000 2.185 77 K HA 0.886 5.159 4.320 -0.078 0.000 0.269 77 K C -0.228 176.369 176.600 -0.006 0.000 0.987 77 K CA -0.058 56.231 56.287 0.003 0.000 0.865 77 K CB 1.520 34.019 32.500 -0.002 0.000 1.090 77 K HN 0.712 nan 8.250 nan 0.000 0.450 78 A N 2.227 125.044 122.820 -0.005 0.000 2.316 78 A HA 0.657 4.930 4.320 -0.078 0.000 0.311 78 A C 0.737 178.312 177.584 -0.015 0.000 1.339 78 A CA 0.105 52.136 52.037 -0.010 0.000 0.960 78 A CB -0.038 18.958 19.000 -0.007 0.000 1.152 78 A HN 1.177 nan 8.150 nan 0.000 0.547 79 G N 0.490 109.277 108.800 -0.021 0.000 2.531 79 G HA2 0.447 4.360 3.960 -0.078 0.000 0.313 79 G HA3 0.447 4.360 3.960 -0.078 0.000 0.313 79 G C -0.122 174.790 174.900 0.020 0.000 1.238 79 G CA -0.753 44.331 45.100 -0.027 0.000 0.994 79 G HN 0.819 nan 8.290 nan 0.000 0.493 80 Y N -0.123 120.102 120.300 -0.124 0.000 2.986 80 Y HA 0.209 4.711 4.550 -0.079 0.000 0.342 80 Y C 1.559 177.430 175.900 -0.048 0.000 1.275 80 Y CA 1.594 59.651 58.100 -0.072 0.000 1.527 80 Y CB 0.465 38.883 38.460 -0.069 0.000 1.296 80 Y HN 1.383 nan 8.280 nan 0.000 0.628 81 G N 2.305 110.705 108.800 -0.667 0.000 2.220 81 G HA2 -0.171 3.742 3.960 -0.078 0.000 0.269 81 G HA3 -0.171 3.742 3.960 -0.078 0.000 0.269 81 G C 1.057 175.828 174.900 -0.215 0.000 0.977 81 G CA 0.898 45.673 45.100 -0.541 0.000 0.634 81 G HN 2.330 nan 8.290 nan 0.000 0.539 82 G N -2.013 106.710 108.800 -0.128 0.000 2.171 82 G HA2 0.053 3.966 3.960 -0.078 0.000 0.238 82 G HA3 0.053 3.966 3.960 -0.078 0.000 0.238 82 G C 0.232 175.108 174.900 -0.040 0.000 1.039 82 G CA 0.428 45.489 45.100 -0.065 0.000 0.759 82 G HN 1.659 nan 8.290 nan 0.000 0.501 83 V N 0.499 120.395 119.914 -0.030 0.000 2.415 83 V HA 0.579 4.652 4.120 -0.078 0.000 0.267 83 V C 1.157 177.244 176.094 -0.012 0.000 1.042 83 V CA 0.393 62.687 62.300 -0.010 0.000 1.000 83 V CB 0.408 32.234 31.823 0.006 0.000 1.015 83 V HN 0.875 nan 8.190 nan 0.000 0.478 84 K N 3.925 124.316 120.400 -0.014 0.000 2.382 84 K HA 0.260 4.534 4.320 -0.078 0.000 0.286 84 K C -0.241 176.348 176.600 -0.018 0.000 1.062 84 K CA -0.114 56.160 56.287 -0.021 0.000 1.000 84 K CB -0.280 32.196 32.500 -0.039 0.000 0.954 84 K HN 0.857 nan 8.250 nan 0.000 0.470 85 C N 2.649 121.941 119.300 -0.013 0.000 2.295 85 C HA 0.776 5.190 4.460 -0.078 0.000 0.331 85 C C -0.047 174.943 174.990 0.001 0.000 1.280 85 C CA -0.904 58.108 59.018 -0.010 0.000 1.746 85 C CB -0.016 27.712 27.740 -0.020 0.000 2.328 85 C HN 0.675 nan 8.230 nan 0.000 0.521 86 V N 3.221 123.141 119.914 0.010 0.000 2.932 86 V HA 0.519 4.592 4.120 -0.078 0.000 0.307 86 V C -0.805 175.305 176.094 0.028 0.000 1.147 86 V CA -0.540 61.773 62.300 0.022 0.000 0.951 86 V CB 2.066 33.915 31.823 0.043 0.000 1.031 86 V HN 0.762 nan 8.190 nan 0.000 0.426 87 E N 1.620 121.828 120.200 0.013 0.000 2.216 87 E HA 0.312 4.616 4.350 -0.078 0.000 0.260 87 E C 0.767 177.368 176.600 0.003 0.000 0.880 87 E CA 0.105 56.514 56.400 0.014 0.000 0.765 87 E CB 2.273 31.974 29.700 0.001 0.000 1.174 87 E HN 0.859 nan 8.360 nan 0.000 0.417 88 S N 3.110 118.823 115.700 0.022 0.000 2.414 88 S HA -0.104 4.319 4.470 -0.078 0.000 0.225 88 S C 0.969 175.555 174.600 -0.024 0.000 1.041 88 S CA 0.996 59.199 58.200 0.005 0.000 1.114 88 S CB -0.341 62.871 63.200 0.020 0.000 1.064 88 S HN 0.828 nan 8.310 nan 0.000 0.420 89 G N -0.498 108.294 108.800 -0.013 0.000 2.653 89 G HA2 0.463 4.376 3.960 -0.078 0.000 0.656 89 G HA3 0.463 4.376 3.960 -0.078 0.000 0.656 89 G C -0.011 174.882 174.900 -0.013 0.000 1.419 89 G CA -0.329 44.759 45.100 -0.020 0.000 0.862 89 G HN 1.015 nan 8.290 nan 0.000 0.639 90 G N 1.082 109.879 108.800 -0.005 0.000 2.794 90 G HA2 0.506 4.419 3.960 -0.078 0.000 0.249 90 G HA3 0.506 4.419 3.960 -0.078 0.000 0.249 90 G C -2.078 172.818 174.900 -0.006 0.000 1.236 90 G CA -0.320 44.783 45.100 0.005 0.000 0.880 90 G HN 0.632 nan 8.290 nan 0.000 0.586 91 P HA 0.189 nan 4.420 nan 0.000 0.284 91 P C -0.108 177.190 177.300 -0.003 0.000 1.432 91 P CA -0.511 62.582 63.100 -0.011 0.000 0.929 91 P CB 0.821 32.519 31.700 -0.003 0.000 1.158 92 E N 6.214 126.408 120.200 -0.010 0.000 3.250 92 E HA -0.102 4.201 4.350 -0.078 0.000 0.244 92 E C -1.656 174.943 176.600 -0.001 0.000 0.931 92 E CA -1.130 55.266 56.400 -0.006 0.000 0.954 92 E CB -0.143 29.551 29.700 -0.010 0.000 0.894 92 E HN 0.281 nan 8.360 nan 0.000 0.560 93 P HA -0.128 nan 4.420 nan 0.000 0.263 93 P C 0.937 178.241 177.300 0.005 0.000 1.162 93 P CA 1.263 64.367 63.100 0.006 0.000 0.758 93 P CB 0.363 32.067 31.700 0.005 0.000 0.773 94 G N 1.501 110.306 108.800 0.009 0.000 2.587 94 G HA2 -0.299 3.614 3.960 -0.078 0.000 0.246 94 G HA3 -0.299 3.614 3.960 -0.078 0.000 0.246 94 G C 0.096 174.999 174.900 0.005 0.000 1.058 94 G CA 0.552 45.657 45.100 0.008 0.000 0.658 94 G HN 0.642 nan 8.290 nan 0.000 0.538 95 V N 0.809 120.724 119.914 0.002 0.000 2.439 95 V HA 0.736 4.809 4.120 -0.078 0.000 0.277 95 V C 0.550 176.640 176.094 -0.006 0.000 1.008 95 V CA 0.459 62.758 62.300 -0.001 0.000 0.846 95 V CB 0.678 32.500 31.823 -0.002 0.000 1.031 95 V HN 1.965 nan 8.190 nan 0.000 0.441 96 G N 2.544 111.339 108.800 -0.009 0.000 2.359 96 G HA2 0.316 4.229 3.960 -0.078 0.000 0.303 96 G HA3 0.316 4.229 3.960 -0.078 0.000 0.303 96 G C -1.325 173.559 174.900 -0.026 0.000 1.293 96 G CA 0.057 45.146 45.100 -0.017 0.000 0.964 96 G HN 1.067 nan 8.290 nan 0.000 0.531 97 C N -0.593 118.681 119.300 -0.045 0.000 3.086 97 C HA 0.860 5.273 4.460 -0.078 0.000 0.311 97 C C 1.793 176.713 174.990 -0.118 0.000 1.260 97 C CA 0.577 59.550 59.018 -0.074 0.000 1.426 97 C CB 0.991 28.689 27.740 -0.070 0.000 1.826 97 C HN 2.308 nan 8.230 nan 0.000 0.474 98 A N 2.975 125.670 122.820 -0.209 0.000 1.832 98 A HA 0.167 4.440 4.320 -0.078 0.000 0.214 98 A C 2.137 179.554 177.584 -0.279 0.000 1.200 98 A CA 2.370 54.218 52.037 -0.316 0.000 0.610 98 A CB -1.536 17.030 19.000 -0.723 0.000 0.842 98 A HN 1.801 nan 8.150 nan 0.000 0.444 99 G N -0.499 108.118 108.800 -0.305 0.000 2.599 99 G HA2 -0.372 3.541 3.960 -0.078 0.000 0.219 99 G HA3 -0.372 3.541 3.960 -0.078 0.000 0.219 99 G C 1.727 176.553 174.900 -0.124 0.000 1.193 99 G CA 1.435 46.417 45.100 -0.195 0.000 0.778 99 G HN 0.571 nan 8.290 nan 0.000 0.589 100 R N 0.304 120.742 120.500 -0.102 0.000 2.153 100 R HA -0.128 4.165 4.340 -0.078 0.000 0.252 100 R C 2.678 178.939 176.300 -0.065 0.000 1.158 100 R CA 1.883 57.942 56.100 -0.068 0.000 0.975 100 R CB -0.617 29.649 30.300 -0.057 0.000 0.871 100 R HN 0.398 nan 8.270 nan 0.000 0.450 101 G N -0.769 107.980 108.800 -0.084 0.000 2.408 101 G HA2 -0.117 3.796 3.960 -0.078 0.000 0.213 101 G HA3 -0.117 3.796 3.960 -0.078 0.000 0.213 101 G C 1.381 176.246 174.900 -0.060 0.000 1.177 101 G CA 0.560 45.618 45.100 -0.070 0.000 0.802 101 G HN 0.197 nan 8.290 nan 0.000 0.533 102 V N 1.738 121.605 119.914 -0.078 0.000 2.255 102 V HA -0.195 3.878 4.120 -0.078 0.000 0.247 102 V C 2.689 178.762 176.094 -0.035 0.000 1.051 102 V CA 1.345 63.612 62.300 -0.055 0.000 1.018 102 V CB -0.652 31.119 31.823 -0.087 0.000 0.641 102 V HN 0.301 nan 8.190 nan 0.000 0.445 103 I N 0.371 120.911 120.570 -0.051 0.000 2.148 103 I HA -0.415 3.708 4.170 -0.078 0.000 0.229 103 I C 2.617 178.738 176.117 0.006 0.000 0.993 103 I CA 2.759 64.040 61.300 -0.032 0.000 1.295 103 I CB -1.254 36.725 38.000 -0.035 0.000 1.004 103 I HN 0.389 nan 8.210 nan 0.000 0.386 104 T N 1.036 115.592 114.554 0.003 0.000 2.719 104 T HA -0.387 3.916 4.350 -0.078 0.000 0.254 104 T C 1.764 176.498 174.700 0.058 0.000 1.106 104 T CA 2.490 64.603 62.100 0.021 0.000 1.146 104 T CB -0.773 68.085 68.868 -0.017 0.000 0.839 104 T HN 0.632 nan 8.240 nan 0.000 0.473 105 A N 0.964 123.805 122.820 0.035 0.000 1.845 105 A HA -0.066 4.207 4.320 -0.078 0.000 0.215 105 A C 2.329 180.035 177.584 0.203 0.000 1.195 105 A CA 1.897 53.980 52.037 0.076 0.000 0.616 105 A CB -0.828 18.213 19.000 0.067 0.000 0.832 105 A HN 0.617 nan 8.150 nan 0.000 0.443 106 I N 0.218 120.883 120.570 0.159 0.000 2.163 106 I HA -0.340 3.784 4.170 -0.078 0.000 0.243 106 I C 2.303 178.503 176.117 0.138 0.000 1.085 106 I CA 1.712 63.118 61.300 0.178 0.000 1.347 106 I CB -0.909 37.122 38.000 0.052 0.000 1.044 106 I HN 0.403 nan 8.210 nan 0.000 0.408 107 N N 0.980 119.739 118.700 0.098 0.000 2.036 107 N HA -0.250 4.443 4.740 -0.078 0.000 0.195 107 N C 2.023 177.629 175.510 0.159 0.000 1.037 107 N CA 1.858 54.956 53.050 0.081 0.000 0.855 107 N CB -0.446 38.089 38.487 0.081 0.000 1.033 107 N HN 0.292 nan 8.380 nan 0.000 0.423 108 F N 2.218 122.197 119.950 0.048 0.000 2.202 108 F HA -0.077 4.399 4.527 -0.084 0.000 0.301 108 F C 2.084 177.944 175.800 0.100 0.000 1.082 108 F CA 0.956 58.992 58.000 0.060 0.000 1.313 108 F CB -0.323 38.706 39.000 0.050 0.000 1.024 108 F HN -0.047 nan 8.300 nan 0.000 0.495 109 L N -0.130 121.375 121.223 0.470 0.000 2.044 109 L HA -0.163 4.130 4.340 -0.078 0.000 0.205 109 L C 2.426 179.512 176.870 0.360 0.000 1.075 109 L CA 1.627 56.734 54.840 0.445 0.000 0.747 109 L CB -0.710 41.706 42.059 0.595 0.000 0.903 109 L HN 0.093 nan 8.230 nan 0.000 0.435 110 E N 0.063 120.431 120.200 0.280 0.000 2.031 110 E HA -0.280 4.023 4.350 -0.078 0.000 0.193 110 E C 2.046 178.663 176.600 0.027 0.000 0.994 110 E CA 1.346 57.803 56.400 0.094 0.000 0.800 110 E CB -0.037 29.579 29.700 -0.140 0.000 0.752 110 E HN 0.292 nan 8.360 nan 0.000 0.447 111 E N 0.370 120.557 120.200 -0.022 0.000 2.273 111 E HA -0.184 4.119 4.350 -0.078 0.000 0.198 111 E C 1.214 177.724 176.600 -0.150 0.000 1.002 111 E CA 0.868 57.218 56.400 -0.083 0.000 0.828 111 E CB 0.181 29.836 29.700 -0.075 0.000 0.747 111 E HN 0.088 nan 8.360 nan 0.000 0.491 112 E N -1.128 118.950 120.200 -0.202 0.000 2.476 112 E HA 0.127 4.430 4.350 -0.078 0.000 0.196 112 E C 0.261 176.815 176.600 -0.077 0.000 1.029 112 E CA 0.483 56.753 56.400 -0.216 0.000 0.896 112 E CB 0.741 30.204 29.700 -0.394 0.000 1.012 112 E HN 0.271 nan 8.360 nan 0.000 0.475 113 G N 1.624 110.418 108.800 -0.010 0.000 2.326 113 G HA2 -0.305 3.608 3.960 -0.078 0.000 0.286 113 G HA3 -0.305 3.608 3.960 -0.078 0.000 0.286 113 G C 0.900 175.841 174.900 0.068 0.000 1.096 113 G CA 0.439 45.562 45.100 0.039 0.000 1.003 113 G HN 0.362 nan 8.290 nan 0.000 0.503 114 A N -0.667 122.237 122.820 0.141 0.000 1.930 114 A HA 0.312 4.585 4.320 -0.078 0.000 0.215 114 A C 1.745 179.329 177.584 -0.001 0.000 1.176 114 A CA 1.785 53.861 52.037 0.064 0.000 0.632 114 A CB -0.151 18.884 19.000 0.058 0.000 0.819 114 A HN 0.704 nan 8.150 nan 0.000 0.445 115 Y N 1.392 121.706 120.300 0.023 0.000 2.578 115 Y HA 0.005 4.505 4.550 -0.083 0.000 0.297 115 Y C 2.133 178.035 175.900 0.004 0.000 1.176 115 Y CA 0.724 58.836 58.100 0.020 0.000 1.315 115 Y CB -0.342 38.137 38.460 0.031 0.000 1.031 115 Y HN 0.396 nan 8.280 nan 0.000 0.524 116 E N -1.145 119.116 120.200 0.102 0.000 2.726 116 E HA -0.124 4.179 4.350 -0.078 0.000 0.329 116 E C 0.837 177.447 176.600 0.017 0.000 0.595 116 E CA 0.287 56.717 56.400 0.051 0.000 1.965 116 E CB -1.038 28.683 29.700 0.035 0.000 1.717 116 E HN 0.288 nan 8.360 nan 0.000 0.531 117 D N 1.606 122.010 120.400 0.007 0.000 2.855 117 D HA -0.195 4.398 4.640 -0.078 0.000 0.218 117 D C -0.308 175.987 176.300 -0.008 0.000 1.201 117 D CA 1.909 55.907 54.000 -0.004 0.000 0.600 117 D CB -2.209 38.586 40.800 -0.008 0.000 1.027 117 D HN 0.777 nan 8.370 nan 0.000 0.405 118 D N -0.939 119.458 120.400 -0.006 0.000 3.400 118 D HA -0.180 4.413 4.640 -0.078 0.000 0.226 118 D C 0.112 176.402 176.300 -0.016 0.000 1.152 118 D CA 1.169 55.163 54.000 -0.010 0.000 1.008 118 D CB -1.389 39.406 40.800 -0.009 0.000 0.866 118 D HN 0.538 nan 8.370 nan 0.000 0.402 119 L N 0.699 121.907 121.223 -0.025 0.000 2.344 119 L HA 0.563 4.856 4.340 -0.078 0.000 0.272 119 L C 0.884 177.711 176.870 -0.071 0.000 1.035 119 L CA -0.879 53.939 54.840 -0.037 0.000 0.807 119 L CB 1.791 43.822 42.059 -0.046 0.000 1.237 119 L HN 0.458 nan 8.230 nan 0.000 0.442 120 D N 0.958 121.324 120.400 -0.057 0.000 2.454 120 D HA 0.229 4.823 4.640 -0.078 0.000 0.219 120 D C -0.704 175.275 176.300 -0.534 0.000 1.081 120 D CA 0.817 54.720 54.000 -0.161 0.000 0.867 120 D CB 1.079 41.909 40.800 0.050 0.000 1.054 120 D HN 0.107 nan 8.370 nan 0.000 0.500 121 F N -0.584 119.337 119.950 -0.048 0.000 2.703 121 F HA 0.355 4.833 4.527 -0.082 0.000 0.308 121 F C -0.957 174.726 175.800 -0.194 0.000 1.126 121 F CA -0.941 56.980 58.000 -0.132 0.000 0.959 121 F CB 1.928 40.921 39.000 -0.013 0.000 1.297 121 F HN -0.455 nan 8.300 nan 0.000 0.441 122 V N 2.984 122.796 119.914 -0.169 0.000 2.711 122 V HA 0.575 4.648 4.120 -0.078 0.000 0.304 122 V C -1.725 173.998 176.094 -0.619 0.000 1.097 122 V CA -0.679 61.434 62.300 -0.312 0.000 0.906 122 V CB 1.943 33.571 31.823 -0.325 0.000 1.015 122 V HN 0.537 nan 8.190 nan 0.000 0.427 123 F N 5.813 125.584 119.950 -0.299 0.000 2.444 123 F HA 0.636 5.114 4.527 -0.081 0.000 0.342 123 F C -0.507 175.073 175.800 -0.366 0.000 1.121 123 F CA -0.581 57.286 58.000 -0.220 0.000 0.997 123 F CB 1.657 40.616 39.000 -0.068 0.000 1.130 123 F HN 0.388 nan 8.300 nan 0.000 0.454 124 Y N 1.507 122.000 120.300 0.322 0.000 2.326 124 Y HA 0.237 4.764 4.550 -0.039 0.000 0.337 124 Y C 0.172 176.191 175.900 0.198 0.000 1.023 124 Y CA -1.104 57.131 58.100 0.225 0.000 1.143 124 Y CB 0.753 39.331 38.460 0.196 0.000 1.183 124 Y HN 0.396 nan 8.280 nan 0.000 0.485 125 D N 3.592 124.154 120.400 0.270 0.000 2.522 125 D HA 0.305 4.898 4.640 -0.078 0.000 0.218 125 D C -0.649 175.681 176.300 0.049 0.000 1.149 125 D CA 0.142 54.221 54.000 0.132 0.000 0.981 125 D CB 0.113 40.961 40.800 0.080 0.000 1.041 125 D HN 0.211 nan 8.370 nan 0.000 0.518 126 V N 2.178 122.051 119.914 -0.069 0.000 3.109 126 V HA 0.506 4.579 4.120 -0.078 0.000 0.317 126 V C -0.093 175.771 176.094 -0.385 0.000 1.074 126 V CA -1.026 61.067 62.300 -0.345 0.000 1.033 126 V CB 1.911 33.094 31.823 -1.067 0.000 1.111 126 V HN 0.275 nan 8.190 nan 0.000 0.458 127 L N 1.295 122.257 121.223 -0.436 0.000 2.457 127 L HA 0.703 4.996 4.340 -0.078 0.000 0.266 127 L C 0.669 177.213 176.870 -0.542 0.000 0.979 127 L CA 0.278 54.865 54.840 -0.421 0.000 0.857 127 L CB 1.364 43.208 42.059 -0.359 0.000 1.213 127 L HN 0.688 nan 8.230 nan 0.000 0.418 128 G N 1.916 110.573 108.800 -0.240 0.000 3.383 128 G HA2 -0.041 3.872 3.960 -0.078 0.000 0.251 128 G HA3 -0.041 3.872 3.960 -0.078 0.000 0.251 128 G C 0.809 175.646 174.900 -0.106 0.000 1.203 128 G CA -0.013 45.062 45.100 -0.042 0.000 0.852 128 G HN 0.676 nan 8.290 nan 0.000 0.531 129 D N -0.059 120.198 120.400 -0.238 0.000 2.158 129 D HA -0.118 4.475 4.640 -0.078 0.000 0.197 129 D C 0.774 177.003 176.300 -0.120 0.000 0.995 129 D CA 1.116 55.020 54.000 -0.161 0.000 0.846 129 D CB 0.380 41.072 40.800 -0.179 0.000 0.941 129 D HN 0.167 nan 8.370 nan 0.000 0.456 130 V N 1.080 120.868 119.914 -0.210 0.000 2.555 130 V HA 0.194 4.267 4.120 -0.078 0.000 0.283 130 V C -0.980 175.108 176.094 -0.010 0.000 1.020 130 V CA -0.655 61.611 62.300 -0.057 0.000 0.883 130 V CB 1.593 33.418 31.823 0.003 0.000 1.030 130 V HN -0.225 nan 8.190 nan 0.000 0.448 131 V N 7.595 127.569 119.914 0.100 0.000 2.387 131 V HA 0.343 4.416 4.120 -0.078 0.000 0.260 131 V C 0.784 177.022 176.094 0.240 0.000 1.054 131 V CA 0.224 62.662 62.300 0.230 0.000 0.967 131 V CB -0.121 31.833 31.823 0.219 0.000 1.036 131 V HN 1.069 nan 8.190 nan 0.000 0.481 132 C N 2.567 122.061 119.300 0.322 0.000 3.205 132 C HA 0.860 5.273 4.460 -0.078 0.000 0.372 132 C C 2.137 177.242 174.990 0.191 0.000 1.892 132 C CA 0.001 59.155 59.018 0.226 0.000 1.516 132 C CB 0.977 28.852 27.740 0.226 0.000 2.371 132 C HN 0.783 nan 8.230 nan 0.000 0.468 133 G N 0.513 109.387 108.800 0.124 0.000 2.606 133 G HA2 0.000 3.913 3.960 -0.078 0.000 0.221 133 G HA3 0.000 3.913 3.960 -0.078 0.000 0.221 133 G C 1.283 176.213 174.900 0.049 0.000 1.152 133 G CA 1.495 46.647 45.100 0.087 0.000 0.765 133 G HN 1.603 nan 8.290 nan 0.000 0.595 134 G N -1.429 107.355 108.800 -0.026 0.000 3.284 134 G HA2 0.388 4.301 3.960 -0.078 0.000 0.236 134 G HA3 0.388 4.301 3.960 -0.078 0.000 0.236 134 G C 0.455 175.122 174.900 -0.388 0.000 1.158 134 G CA -0.287 44.694 45.100 -0.199 0.000 0.774 134 G HN 0.307 nan 8.290 nan 0.000 0.545 135 F N -0.211 119.777 119.950 0.062 0.000 2.729 135 F HA 0.433 4.950 4.527 -0.018 0.000 0.315 135 F C 1.839 177.760 175.800 0.202 0.000 1.102 135 F CA -0.044 58.009 58.000 0.088 0.000 1.204 135 F CB 0.980 40.032 39.000 0.087 0.000 1.052 135 F HN 0.170 nan 8.300 nan 0.000 0.551 136 A N -0.681 122.262 122.820 0.206 0.000 2.085 136 A HA 0.099 4.372 4.320 -0.078 0.000 0.208 136 A C 2.183 179.731 177.584 -0.060 0.000 1.191 136 A CA 0.283 52.365 52.037 0.075 0.000 0.799 136 A CB -0.142 18.891 19.000 0.055 0.000 0.877 136 A HN 0.057 nan 8.150 nan 0.000 0.473 137 M N 0.451 120.023 119.600 -0.047 0.000 2.894 137 M HA -0.214 4.219 4.480 -0.078 0.000 0.268 137 M C -0.498 175.722 176.300 -0.134 0.000 1.054 137 M CA 2.680 57.925 55.300 -0.092 0.000 1.062 137 M CB -2.297 30.244 32.600 -0.097 0.000 1.242 137 M HN 0.200 nan 8.290 nan 0.000 0.508 138 P HA -0.156 nan 4.420 nan 0.000 0.219 138 P C 1.595 178.798 177.300 -0.163 0.000 1.144 138 P CA 1.513 64.500 63.100 -0.188 0.000 0.806 138 P CB -0.405 31.180 31.700 -0.192 0.000 0.771 139 I N -0.589 119.868 120.570 -0.187 0.000 2.479 139 I HA -0.109 4.014 4.170 -0.078 0.000 0.226 139 I C 2.801 178.685 176.117 -0.388 0.000 1.060 139 I CA 0.606 61.707 61.300 -0.332 0.000 1.380 139 I CB -0.651 37.024 38.000 -0.541 0.000 1.192 139 I HN -0.184 nan 8.210 nan 0.000 0.411 140 R N 1.005 121.133 120.500 -0.621 0.000 2.178 140 R HA -0.222 4.071 4.340 -0.078 0.000 0.257 140 R C 0.832 177.082 176.300 -0.082 0.000 1.163 140 R CA 1.621 57.492 56.100 -0.382 0.000 0.981 140 R CB -0.078 30.154 30.300 -0.112 0.000 0.878 140 R HN 0.347 nan 8.270 nan 0.000 0.454 141 E N 1.214 121.346 120.200 -0.114 0.000 2.336 141 E HA 0.001 4.304 4.350 -0.078 0.000 0.214 141 E C -0.527 176.021 176.600 -0.087 0.000 1.144 141 E CA -0.332 56.024 56.400 -0.073 0.000 1.294 141 E CB -0.555 29.099 29.700 -0.076 0.000 1.263 141 E HN 0.212 nan 8.360 nan 0.000 0.439 142 N N 2.315 120.965 118.700 -0.084 0.000 2.985 142 N HA -0.220 4.473 4.740 -0.078 0.000 0.303 142 N C 0.338 175.809 175.510 -0.065 0.000 1.067 142 N CA 0.564 53.573 53.050 -0.068 0.000 0.835 142 N CB -0.098 38.371 38.487 -0.031 0.000 0.965 142 N HN 0.156 nan 8.380 nan 0.000 0.616 143 K N -0.768 119.583 120.400 -0.083 0.000 2.491 143 K HA 0.216 4.489 4.320 -0.078 0.000 0.211 143 K C -0.082 176.542 176.600 0.039 0.000 1.210 143 K CA 0.083 56.334 56.287 -0.061 0.000 1.003 143 K CB 0.818 33.221 32.500 -0.163 0.000 1.009 143 K HN 0.335 nan 8.250 nan 0.000 0.577 144 A N 1.798 124.619 122.820 0.001 0.000 2.304 144 A HA 0.414 4.687 4.320 -0.078 0.000 0.314 144 A C 0.629 178.231 177.584 0.031 0.000 1.187 144 A CA -0.459 51.643 52.037 0.108 0.000 0.810 144 A CB 1.230 20.312 19.000 0.138 0.000 1.183 144 A HN -0.062 nan 8.150 nan 0.000 0.487 145 Q N 1.240 121.062 119.800 0.037 0.000 2.274 145 Q HA 0.080 4.373 4.340 -0.078 0.000 0.198 145 Q C 0.018 175.985 176.000 -0.056 0.000 0.955 145 Q CA 0.718 56.513 55.803 -0.013 0.000 0.859 145 Q CB 0.267 29.000 28.738 -0.008 0.000 0.956 145 Q HN 0.864 nan 8.270 nan 0.000 0.516 146 E N 1.226 121.392 120.200 -0.056 0.000 1.993 146 E HA 0.219 4.523 4.350 -0.078 0.000 0.271 146 E C -1.038 175.392 176.600 -0.284 0.000 1.008 146 E CA -0.299 56.001 56.400 -0.167 0.000 0.814 146 E CB 0.317 29.991 29.700 -0.043 0.000 1.098 146 E HN 0.022 nan 8.360 nan 0.000 0.407 147 I N 3.742 124.088 120.570 -0.373 0.000 2.440 147 I HA 0.180 4.303 4.170 -0.078 0.000 0.294 147 I C -0.961 174.822 176.117 -0.558 0.000 0.995 147 I CA -0.094 61.024 61.300 -0.304 0.000 1.306 147 I CB 0.536 38.409 38.000 -0.212 0.000 1.407 147 I HN 0.343 nan 8.210 nan 0.000 0.501 148 Y N 5.953 126.334 120.300 0.135 0.000 2.386 148 Y HA 0.536 5.039 4.550 -0.078 0.000 0.334 148 Y C -0.206 175.776 175.900 0.137 0.000 1.002 148 Y CA -0.751 57.426 58.100 0.128 0.000 1.068 148 Y CB 1.067 39.617 38.460 0.149 0.000 1.203 148 Y HN 0.292 nan 8.280 nan 0.000 0.443 149 I N 3.036 123.756 120.570 0.250 0.000 2.532 149 I HA 0.337 4.460 4.170 -0.078 0.000 0.292 149 I C -0.494 175.731 176.117 0.180 0.000 1.014 149 I CA -0.910 60.507 61.300 0.195 0.000 1.340 149 I CB 1.127 39.203 38.000 0.126 0.000 1.422 149 I HN 0.292 nan 8.210 nan 0.000 0.528 150 V N 5.774 125.778 119.914 0.150 0.000 2.334 150 V HA 0.237 4.310 4.120 -0.078 0.000 0.281 150 V C -0.150 175.991 176.094 0.078 0.000 1.016 150 V CA -0.282 62.079 62.300 0.102 0.000 0.832 150 V CB 1.315 33.184 31.823 0.076 0.000 0.999 150 V HN 0.872 nan 8.190 nan 0.000 0.439 151 C N 4.420 123.762 119.300 0.070 0.000 2.656 151 C HA 1.006 5.419 4.460 -0.078 0.000 0.404 151 C C 0.282 175.299 174.990 0.045 0.000 1.423 151 C CA 0.240 59.293 59.018 0.057 0.000 1.784 151 C CB 1.959 29.734 27.740 0.058 0.000 2.093 151 C HN 1.055 nan 8.230 nan 0.000 0.492 152 S N -0.419 115.304 115.700 0.039 0.000 2.565 152 S HA 0.457 4.880 4.470 -0.078 0.000 0.274 152 S C -0.255 174.363 174.600 0.029 0.000 1.144 152 S CA 0.215 58.438 58.200 0.039 0.000 0.849 152 S CB 0.370 63.582 63.200 0.019 0.000 1.103 152 S HN 1.815 nan 8.310 nan 0.000 0.455 153 G N 1.200 110.022 108.800 0.036 0.000 2.899 153 G HA2 0.356 4.269 3.960 -0.078 0.000 0.258 153 G HA3 0.356 4.269 3.960 -0.078 0.000 0.258 153 G C 0.127 175.027 174.900 0.001 0.000 0.765 153 G CA 0.550 45.652 45.100 0.004 0.000 2.018 153 G HN 0.857 nan 8.290 nan 0.000 0.587 154 E N 1.814 122.017 120.200 0.005 0.000 2.335 154 E HA 0.154 4.457 4.350 -0.078 0.000 0.280 154 E C 1.097 177.711 176.600 0.024 0.000 0.918 154 E CA -0.937 55.470 56.400 0.011 0.000 0.765 154 E CB 0.947 30.654 29.700 0.011 0.000 1.218 154 E HN 0.041 nan 8.360 nan 0.000 0.425 155 M N 4.236 123.852 119.600 0.025 0.000 2.220 155 M HA -0.293 4.140 4.480 -0.078 0.000 0.243 155 M C 0.613 176.955 176.300 0.071 0.000 1.057 155 M CA 2.483 57.808 55.300 0.042 0.000 1.039 155 M CB -0.238 32.374 32.600 0.020 0.000 1.369 155 M HN 0.669 nan 8.290 nan 0.000 0.391 156 M N -2.309 117.316 119.600 0.042 0.000 2.338 156 M HA 0.356 4.789 4.480 -0.078 0.000 0.276 156 M C 2.020 178.385 176.300 0.107 0.000 1.057 156 M CA 0.894 56.223 55.300 0.048 0.000 1.079 156 M CB -0.855 31.692 32.600 -0.088 0.000 1.547 156 M HN 0.431 nan 8.290 nan 0.000 0.549 157 A N 1.074 123.935 122.820 0.069 0.000 2.015 157 A HA -0.012 4.261 4.320 -0.078 0.000 0.219 157 A C 2.180 179.812 177.584 0.080 0.000 1.163 157 A CA 1.138 53.212 52.037 0.062 0.000 0.646 157 A CB -0.223 18.799 19.000 0.036 0.000 0.806 157 A HN 0.391 nan 8.150 nan 0.000 0.448 158 M N -2.693 116.961 119.600 0.090 0.000 2.398 158 M HA 0.056 4.489 4.480 -0.078 0.000 0.261 158 M C 2.249 178.602 176.300 0.088 0.000 1.125 158 M CA 1.051 56.392 55.300 0.068 0.000 1.183 158 M CB -1.222 31.404 32.600 0.044 0.000 1.322 158 M HN 0.453 nan 8.290 nan 0.000 0.467 159 Y N 2.243 122.545 120.300 0.003 0.000 2.096 159 Y HA -0.345 4.157 4.550 -0.081 0.000 0.276 159 Y C 2.448 178.356 175.900 0.013 0.000 1.209 159 Y CA 2.453 60.557 58.100 0.007 0.000 1.137 159 Y CB -0.491 37.972 38.460 0.005 0.000 0.956 159 Y HN 0.226 nan 8.280 nan 0.000 0.506 160 A N 0.130 123.123 122.820 0.288 0.000 1.897 160 A HA 0.015 4.288 4.320 -0.078 0.000 0.215 160 A C 2.453 180.086 177.584 0.081 0.000 1.181 160 A CA 1.595 53.758 52.037 0.210 0.000 0.620 160 A CB -1.488 17.623 19.000 0.185 0.000 0.821 160 A HN 0.651 nan 8.150 nan 0.000 0.443 161 A N 0.503 123.361 122.820 0.063 0.000 1.883 161 A HA -0.278 3.995 4.320 -0.078 0.000 0.217 161 A C 2.084 179.670 177.584 0.003 0.000 1.186 161 A CA 1.889 53.952 52.037 0.044 0.000 0.624 161 A CB -0.930 18.094 19.000 0.042 0.000 0.822 161 A HN 0.666 nan 8.150 nan 0.000 0.444 162 N N 0.006 118.685 118.700 -0.036 0.000 2.021 162 N HA -0.240 4.453 4.740 -0.078 0.000 0.198 162 N C 1.705 177.171 175.510 -0.073 0.000 1.041 162 N CA 2.025 55.029 53.050 -0.076 0.000 0.862 162 N CB -0.413 37.977 38.487 -0.163 0.000 1.048 162 N HN 0.626 nan 8.380 nan 0.000 0.427 163 N N 1.067 119.710 118.700 -0.096 0.000 2.007 163 N HA -0.191 4.502 4.740 -0.078 0.000 0.197 163 N C 2.136 177.651 175.510 0.009 0.000 1.050 163 N CA 1.199 54.220 53.050 -0.048 0.000 0.856 163 N CB -0.425 38.053 38.487 -0.015 0.000 1.050 163 N HN 0.293 nan 8.380 nan 0.000 0.423 164 I N 1.658 122.249 120.570 0.034 0.000 2.236 164 I HA -0.326 3.797 4.170 -0.078 0.000 0.249 164 I C 2.129 178.226 176.117 -0.033 0.000 1.102 164 I CA 1.123 62.440 61.300 0.028 0.000 1.365 164 I CB -0.029 38.010 38.000 0.066 0.000 1.051 164 I HN 0.153 nan 8.210 nan 0.000 0.420 165 S N 0.860 116.546 115.700 -0.023 0.000 2.344 165 S HA -0.250 4.173 4.470 -0.078 0.000 0.217 165 S C 1.767 176.360 174.600 -0.012 0.000 1.033 165 S CA 1.436 59.619 58.200 -0.029 0.000 1.017 165 S CB -0.579 62.608 63.200 -0.023 0.000 0.941 165 S HN 0.422 nan 8.310 nan 0.000 0.430 166 K N 1.524 121.920 120.400 -0.007 0.000 2.259 166 K HA -0.166 4.108 4.320 -0.078 0.000 0.206 166 K C 2.236 178.866 176.600 0.050 0.000 1.044 166 K CA 1.219 57.511 56.287 0.009 0.000 0.931 166 K CB -0.871 31.629 32.500 -0.001 0.000 0.726 166 K HN 0.506 nan 8.250 nan 0.000 0.467 167 G N 2.070 110.907 108.800 0.061 0.000 2.511 167 G HA2 -0.257 3.656 3.960 -0.078 0.000 0.216 167 G HA3 -0.257 3.656 3.960 -0.078 0.000 0.216 167 G C 1.419 176.441 174.900 0.204 0.000 1.218 167 G CA 1.178 46.359 45.100 0.135 0.000 0.788 167 G HN 0.120 nan 8.290 nan 0.000 0.560 168 I N 0.793 121.394 120.570 0.052 0.000 2.143 168 I HA -0.225 3.898 4.170 -0.078 0.000 0.245 168 I C 2.748 178.934 176.117 0.114 0.000 1.068 168 I CA 0.671 61.999 61.300 0.046 0.000 1.326 168 I CB -1.114 36.867 38.000 -0.030 0.000 1.028 168 I HN 0.058 nan 8.210 nan 0.000 0.412 169 V N 0.409 120.365 119.914 0.070 0.000 2.250 169 V HA -0.430 3.644 4.120 -0.078 0.000 0.240 169 V C 2.545 178.659 176.094 0.032 0.000 1.025 169 V CA 2.716 65.039 62.300 0.038 0.000 0.999 169 V CB -0.821 31.007 31.823 0.008 0.000 0.646 169 V HN 0.391 nan 8.190 nan 0.000 0.470 170 K N -1.341 119.042 120.400 -0.029 0.000 2.495 170 K HA -0.302 3.971 4.320 -0.078 0.000 0.209 170 K C 1.454 177.825 176.600 -0.383 0.000 0.969 170 K CA 2.694 58.835 56.287 -0.244 0.000 0.901 170 K CB -1.179 31.090 32.500 -0.385 0.000 1.111 170 K HN 0.741 nan 8.250 nan 0.000 0.506 171 Y N -0.864 119.422 120.300 -0.023 0.000 2.495 171 Y HA 0.421 4.928 4.550 -0.071 0.000 0.293 171 Y C 1.756 177.640 175.900 -0.027 0.000 1.186 171 Y CA 0.046 58.131 58.100 -0.025 0.000 1.266 171 Y CB -0.418 38.024 38.460 -0.030 0.000 1.101 171 Y HN 0.260 nan 8.280 nan 0.000 0.517 172 A N 1.268 124.124 122.820 0.060 0.000 1.819 172 A HA -0.257 4.017 4.320 -0.078 0.000 0.215 172 A C 2.069 179.662 177.584 0.015 0.000 1.226 172 A CA 1.723 53.778 52.037 0.030 0.000 0.608 172 A CB -1.116 17.886 19.000 0.003 0.000 0.877 172 A HN 0.584 nan 8.150 nan 0.000 0.452 173 N N -0.233 118.459 118.700 -0.013 0.000 2.144 173 N HA -0.240 4.453 4.740 -0.078 0.000 0.195 173 N C 1.566 177.068 175.510 -0.012 0.000 1.006 173 N CA 2.226 55.263 53.050 -0.023 0.000 0.880 173 N CB -0.175 38.282 38.487 -0.050 0.000 1.018 173 N HN 0.378 nan 8.380 nan 0.000 0.443 174 S N -0.629 115.071 115.700 0.000 0.000 2.406 174 S HA 0.160 4.583 4.470 -0.078 0.000 0.228 174 S C 0.958 175.587 174.600 0.048 0.000 1.020 174 S CA 0.570 58.792 58.200 0.036 0.000 0.965 174 S CB -0.650 62.611 63.200 0.102 0.000 0.798 174 S HN 0.849 nan 8.310 nan 0.000 0.488 175 G N 0.479 109.308 108.800 0.049 0.000 2.825 175 G HA2 -0.013 3.901 3.960 -0.078 0.000 0.686 175 G HA3 -0.013 3.901 3.960 -0.078 0.000 0.686 175 G C 0.168 175.085 174.900 0.029 0.000 1.362 175 G CA -0.145 44.974 45.100 0.031 0.000 0.975 175 G HN 0.747 nan 8.290 nan 0.000 0.594 176 S N -2.258 113.451 115.700 0.015 0.000 2.614 176 S HA -0.083 4.341 4.470 -0.078 0.000 0.264 176 S C 0.174 174.768 174.600 -0.010 0.000 1.439 176 S CA 0.955 59.157 58.200 0.002 0.000 0.974 176 S CB -1.675 61.526 63.200 0.001 0.000 1.249 176 S HN 2.408 nan 8.310 nan 0.000 0.739 177 V N -0.347 119.562 119.914 -0.007 0.000 2.447 177 V HA 0.942 5.015 4.120 -0.078 0.000 0.292 177 V C -0.457 175.613 176.094 -0.040 0.000 1.021 177 V CA -0.702 61.579 62.300 -0.033 0.000 0.850 177 V CB 1.590 33.391 31.823 -0.038 0.000 1.005 177 V HN 0.236 nan 8.190 nan 0.000 0.426 178 R N 3.320 123.779 120.500 -0.068 0.000 2.725 178 R HA 0.763 5.056 4.340 -0.078 0.000 0.277 178 R C -1.139 175.084 176.300 -0.128 0.000 0.987 178 R CA -0.716 55.341 56.100 -0.072 0.000 0.901 178 R CB 2.243 32.516 30.300 -0.046 0.000 1.207 178 R HN 0.934 nan 8.270 nan 0.000 0.463 179 L N 2.286 123.444 121.223 -0.108 0.000 2.260 179 L HA 0.537 4.830 4.340 -0.078 0.000 0.289 179 L C 0.791 177.579 176.870 -0.136 0.000 1.057 179 L CA 0.457 55.212 54.840 -0.141 0.000 0.811 179 L CB 1.108 43.123 42.059 -0.073 0.000 1.184 179 L HN 0.748 nan 8.230 nan 0.000 0.429 180 G N 3.806 112.397 108.800 -0.348 0.000 2.866 180 G HA2 0.293 4.206 3.960 -0.078 0.000 0.207 180 G HA3 0.293 4.206 3.960 -0.078 0.000 0.207 180 G C 0.381 175.421 174.900 0.233 0.000 1.402 180 G CA 0.544 45.557 45.100 -0.144 0.000 0.830 180 G HN 1.024 nan 8.290 nan 0.000 0.644 181 G N -1.858 107.284 108.800 0.571 0.000 2.975 181 G HA2 0.578 4.491 3.960 -0.078 0.000 0.291 181 G HA3 0.578 4.491 3.960 -0.078 0.000 0.291 181 G C -1.083 174.005 174.900 0.314 0.000 1.334 181 G CA -0.838 44.462 45.100 0.333 0.000 0.843 181 G HN 0.457 nan 8.290 nan 0.000 0.548 182 L N -0.516 120.823 121.223 0.192 0.000 2.332 182 L HA 0.688 4.981 4.340 -0.078 0.000 0.269 182 L C -0.639 176.309 176.870 0.129 0.000 1.016 182 L CA -0.980 53.953 54.840 0.155 0.000 0.809 182 L CB 1.813 43.938 42.059 0.109 0.000 1.280 182 L HN 0.281 nan 8.230 nan 0.000 0.447 183 I N 1.203 121.838 120.570 0.108 0.000 2.503 183 I HA 0.162 4.285 4.170 -0.078 0.000 0.282 183 I C -0.527 175.635 176.117 0.075 0.000 1.059 183 I CA -0.340 61.010 61.300 0.083 0.000 1.081 183 I CB 1.910 39.932 38.000 0.037 0.000 1.210 183 I HN 0.586 nan 8.210 nan 0.000 0.450 184 C N 6.111 125.481 119.300 0.116 0.000 2.555 184 C HA 0.208 4.621 4.460 -0.078 0.000 0.385 184 C C 0.627 175.611 174.990 -0.011 0.000 1.296 184 C CA -0.106 58.983 59.018 0.119 0.000 1.757 184 C CB -1.033 26.870 27.740 0.272 0.000 2.445 184 C HN 0.782 nan 8.230 nan 0.000 0.571 185 N N 4.384 123.051 118.700 -0.055 0.000 2.521 185 N HA 0.140 4.833 4.740 -0.078 0.000 0.236 185 N C 0.154 175.551 175.510 -0.188 0.000 1.067 185 N CA -0.178 52.779 53.050 -0.155 0.000 0.939 185 N CB 0.746 39.181 38.487 -0.086 0.000 1.201 185 N HN 0.919 nan 8.380 nan 0.000 0.511 186 S N 2.131 117.573 115.700 -0.430 0.000 2.558 186 S HA -0.019 4.404 4.470 -0.078 0.000 0.293 186 S C 0.750 175.288 174.600 -0.104 0.000 1.292 186 S CA -0.406 57.628 58.200 -0.276 0.000 1.063 186 S CB 0.711 63.624 63.200 -0.478 0.000 0.831 186 S HN 0.510 nan 8.310 nan 0.000 0.499 187 R N 1.709 122.211 120.500 0.002 0.000 2.700 187 R HA 0.359 4.652 4.340 -0.078 0.000 0.399 187 R C -0.050 176.272 176.300 0.037 0.000 1.115 187 R CA -0.181 55.925 56.100 0.009 0.000 1.058 187 R CB -1.673 28.637 30.300 0.016 0.000 1.389 187 R HN 0.916 nan 8.270 nan 0.000 0.582 188 N N 0.025 118.759 118.700 0.057 0.000 2.708 188 N HA -0.145 4.548 4.740 -0.078 0.000 0.249 188 N C -0.616 174.946 175.510 0.087 0.000 1.097 188 N CA 1.787 54.884 53.050 0.078 0.000 0.710 188 N CB -1.729 36.787 38.487 0.048 0.000 1.032 188 N HN 0.580 nan 8.380 nan 0.000 0.551 189 T N -0.398 114.219 114.554 0.106 0.000 2.856 189 T HA 0.109 4.413 4.350 -0.078 0.000 0.292 189 T C 1.081 175.840 174.700 0.099 0.000 0.980 189 T CA -0.601 61.553 62.100 0.090 0.000 1.091 189 T CB 1.806 70.715 68.868 0.069 0.000 0.936 189 T HN -0.001 nan 8.240 nan 0.000 0.503 190 D N 1.320 121.772 120.400 0.087 0.000 2.378 190 D HA -0.029 4.564 4.640 -0.078 0.000 0.222 190 D C 1.125 177.485 176.300 0.100 0.000 0.980 190 D CA 0.810 54.860 54.000 0.083 0.000 0.907 190 D CB 0.357 41.197 40.800 0.066 0.000 0.899 190 D HN 0.475 nan 8.370 nan 0.000 0.527 191 R N -0.591 119.994 120.500 0.141 0.000 2.504 191 R HA 0.118 4.412 4.340 -0.078 0.000 0.396 191 R C 1.153 177.542 176.300 0.148 0.000 0.896 191 R CA -0.247 55.987 56.100 0.224 0.000 1.152 191 R CB 0.688 31.275 30.300 0.477 0.000 1.681 191 R HN 0.030 nan 8.270 nan 0.000 0.537 192 E N 1.786 122.021 120.200 0.059 0.000 2.054 192 E HA -0.315 3.988 4.350 -0.078 0.000 0.225 192 E C 0.858 177.427 176.600 -0.052 0.000 1.048 192 E CA 2.062 58.475 56.400 0.022 0.000 0.899 192 E CB -0.089 29.714 29.700 0.172 0.000 0.801 192 E HN 0.130 nan 8.360 nan 0.000 0.495 193 D N -0.094 120.185 120.400 -0.201 0.000 3.866 193 D HA -0.348 4.246 4.640 -0.078 0.000 0.210 193 D C 1.963 178.182 176.300 -0.136 0.000 1.279 193 D CA 3.104 56.876 54.000 -0.380 0.000 0.868 193 D CB -0.486 40.080 40.800 -0.390 0.000 0.938 193 D HN 0.432 nan 8.370 nan 0.000 0.571 194 E N 0.004 120.200 120.200 -0.007 0.000 2.006 194 E HA -0.091 4.212 4.350 -0.078 0.000 0.192 194 E C 2.327 178.967 176.600 0.067 0.000 0.993 194 E CA 1.295 57.788 56.400 0.155 0.000 0.808 194 E CB -1.222 28.737 29.700 0.432 0.000 0.764 194 E HN 0.375 nan 8.360 nan 0.000 0.449 195 L N 0.098 121.191 121.223 -0.217 0.000 1.978 195 L HA -0.244 4.049 4.340 -0.078 0.000 0.235 195 L C 2.738 179.455 176.870 -0.255 0.000 1.094 195 L CA 2.562 57.011 54.840 -0.652 0.000 0.814 195 L CB -0.365 41.245 42.059 -0.750 0.000 0.911 195 L HN 0.496 nan 8.230 nan 0.000 0.442 196 I N -0.617 119.870 120.570 -0.137 0.000 2.290 196 I HA -0.386 3.738 4.170 -0.078 0.000 0.253 196 I C 2.434 178.541 176.117 -0.017 0.000 1.112 196 I CA 1.850 63.122 61.300 -0.045 0.000 1.377 196 I CB -0.381 37.634 38.000 0.025 0.000 1.060 196 I HN 0.439 nan 8.210 nan 0.000 0.428 197 I N 0.550 121.112 120.570 -0.013 0.000 2.099 197 I HA -0.327 3.796 4.170 -0.078 0.000 0.239 197 I C 2.812 178.939 176.117 0.016 0.000 1.066 197 I CA 1.528 62.835 61.300 0.012 0.000 1.324 197 I CB -0.488 37.523 38.000 0.018 0.000 1.037 197 I HN 0.198 nan 8.210 nan 0.000 0.401 198 A N 0.672 123.502 122.820 0.016 0.000 1.884 198 A HA -0.290 3.983 4.320 -0.078 0.000 0.219 198 A C 2.262 179.853 177.584 0.010 0.000 1.197 198 A CA 2.040 54.099 52.037 0.037 0.000 0.637 198 A CB -1.124 17.919 19.000 0.071 0.000 0.827 198 A HN 0.375 nan 8.150 nan 0.000 0.450 199 L N -0.636 120.573 121.223 -0.023 0.000 1.941 199 L HA -0.221 4.072 4.340 -0.078 0.000 0.224 199 L C 2.929 179.803 176.870 0.007 0.000 1.081 199 L CA 2.584 57.417 54.840 -0.013 0.000 0.784 199 L CB -0.861 41.186 42.059 -0.020 0.000 0.894 199 L HN 0.474 nan 8.230 nan 0.000 0.436 200 A N -0.591 122.238 122.820 0.015 0.000 1.916 200 A HA -0.424 3.849 4.320 -0.078 0.000 0.224 200 A C 1.992 179.591 177.584 0.026 0.000 1.366 200 A CA 2.964 55.017 52.037 0.028 0.000 0.692 200 A CB -1.561 17.461 19.000 0.037 0.000 0.841 200 A HN 0.771 nan 8.150 nan 0.000 0.480 201 N N -1.227 117.488 118.700 0.025 0.000 2.006 201 N HA -0.175 4.518 4.740 -0.078 0.000 0.196 201 N C 1.921 177.443 175.510 0.020 0.000 1.057 201 N CA 1.638 54.703 53.050 0.025 0.000 0.853 201 N CB -0.269 38.235 38.487 0.028 0.000 1.051 201 N HN 0.358 nan 8.380 nan 0.000 0.423 202 K N 1.201 121.613 120.400 0.020 0.000 2.189 202 K HA -0.118 4.156 4.320 -0.078 0.000 0.207 202 K C 1.991 178.597 176.600 0.009 0.000 1.046 202 K CA 0.924 57.220 56.287 0.015 0.000 0.928 202 K CB -0.731 31.778 32.500 0.016 0.000 0.720 202 K HN 0.237 nan 8.250 nan 0.000 0.458 203 L N -2.043 119.185 121.223 0.009 0.000 2.044 203 L HA 0.145 4.438 4.340 -0.078 0.000 0.205 203 L C 1.718 178.594 176.870 0.010 0.000 1.075 203 L CA 1.233 56.077 54.840 0.007 0.000 0.747 203 L CB -0.248 41.816 42.059 0.008 0.000 0.903 203 L HN 0.640 nan 8.230 nan 0.000 0.435 204 G N 0.113 108.922 108.800 0.016 0.000 2.327 204 G HA2 -0.156 3.757 3.960 -0.078 0.000 0.159 204 G HA3 -0.156 3.757 3.960 -0.078 0.000 0.159 204 G C -0.025 174.890 174.900 0.024 0.000 1.056 204 G CA 0.111 45.221 45.100 0.018 0.000 0.751 204 G HN 0.315 nan 8.290 nan 0.000 0.488 205 T N -0.992 113.581 114.554 0.032 0.000 2.754 205 T HA 0.694 4.997 4.350 -0.078 0.000 0.296 205 T C -0.494 174.237 174.700 0.052 0.000 1.205 205 T CA 0.301 62.428 62.100 0.046 0.000 1.009 205 T CB 1.418 70.320 68.868 0.055 0.000 1.368 205 T HN 0.757 nan 8.240 nan 0.000 0.509 206 Q N 1.565 121.406 119.800 0.068 0.000 2.245 206 Q HA 0.546 4.839 4.340 -0.078 0.000 0.256 206 Q C -0.013 176.036 176.000 0.082 0.000 0.942 206 Q CA -0.860 54.982 55.803 0.065 0.000 0.896 206 Q CB 1.542 30.318 28.738 0.062 0.000 1.272 206 Q HN 0.603 nan 8.270 nan 0.000 0.442 207 M N 5.403 125.043 119.600 0.068 0.000 3.586 207 M HA 0.143 4.576 4.480 -0.078 0.000 0.225 207 M C -0.110 176.242 176.300 0.087 0.000 1.428 207 M CA 0.071 55.422 55.300 0.084 0.000 1.613 207 M CB -0.446 32.199 32.600 0.074 0.000 1.063 207 M HN 1.009 nan 8.290 nan 0.000 0.593 208 I N 0.981 121.604 120.570 0.088 0.000 2.308 208 I HA -0.390 3.733 4.170 -0.078 0.000 0.248 208 I C 0.827 176.990 176.117 0.076 0.000 1.002 208 I CA 1.800 63.139 61.300 0.065 0.000 1.307 208 I CB -0.619 37.409 38.000 0.048 0.000 0.997 208 I HN 0.734 nan 8.210 nan 0.000 0.431 209 H N -3.039 116.051 119.070 0.032 0.000 2.967 209 H HA 0.366 4.875 4.556 -0.078 0.000 0.318 209 H C -1.516 173.884 175.328 0.120 0.000 1.375 209 H CA -0.843 55.231 56.048 0.044 0.000 1.132 209 H CB 2.087 31.836 29.762 -0.022 0.000 1.848 209 H HN -0.064 nan 8.280 nan 0.000 0.524 210 F N 3.251 123.344 119.950 0.238 0.000 2.810 210 F HA 0.375 4.855 4.527 -0.078 0.000 0.373 210 F C -1.538 174.259 175.800 -0.006 0.000 1.174 210 F CA -0.608 57.437 58.000 0.074 0.000 1.141 210 F CB 0.525 39.559 39.000 0.056 0.000 1.420 210 F HN 0.226 nan 8.300 nan 0.000 0.518 211 V N 6.484 126.164 119.914 -0.389 0.000 2.450 211 V HA 0.229 4.303 4.120 -0.078 0.000 0.281 211 V C -1.804 173.838 176.094 -0.753 0.000 1.019 211 V CA -1.292 60.695 62.300 -0.521 0.000 1.062 211 V CB -0.435 31.152 31.823 -0.392 0.000 0.979 211 V HN 0.535 nan 8.190 nan 0.000 0.477 212 P HA 0.177 nan 4.420 nan 0.000 0.274 212 P C -0.206 176.926 177.300 -0.281 0.000 1.260 212 P CA -0.598 62.231 63.100 -0.451 0.000 0.793 212 P CB 0.786 32.367 31.700 -0.198 0.000 1.048 213 R N 0.197 120.600 120.500 -0.162 0.000 3.311 213 R HA 0.157 4.450 4.340 -0.078 0.000 0.332 213 R C -0.336 175.937 176.300 -0.045 0.000 1.317 213 R CA -0.297 55.746 56.100 -0.094 0.000 1.192 213 R CB -1.662 28.595 30.300 -0.072 0.000 1.454 213 R HN 0.312 nan 8.270 nan 0.000 0.605 214 D N 0.153 120.532 120.400 -0.036 0.000 2.342 214 D HA -0.029 4.564 4.640 -0.078 0.000 0.260 214 D C 0.892 177.197 176.300 0.009 0.000 1.278 214 D CA 0.693 54.691 54.000 -0.004 0.000 0.910 214 D CB 0.547 41.351 40.800 0.008 0.000 1.079 214 D HN 0.558 nan 8.370 nan 0.000 0.496 215 N N 3.178 121.880 118.700 0.004 0.000 2.389 215 N HA -0.197 4.496 4.740 -0.078 0.000 0.194 215 N C 1.893 177.406 175.510 0.005 0.000 1.008 215 N CA 1.426 54.475 53.050 -0.002 0.000 0.898 215 N CB -0.415 38.070 38.487 -0.003 0.000 0.957 215 N HN 0.371 nan 8.380 nan 0.000 0.447 216 V N 0.158 120.095 119.914 0.039 0.000 3.026 216 V HA -0.170 3.903 4.120 -0.078 0.000 0.265 216 V C 2.210 178.338 176.094 0.056 0.000 1.121 216 V CA 1.298 63.649 62.300 0.085 0.000 1.142 216 V CB -0.354 31.552 31.823 0.137 0.000 0.730 216 V HN 0.640 nan 8.190 nan 0.000 0.503 217 V N -0.506 119.425 119.914 0.029 0.000 2.221 217 V HA -0.285 3.788 4.120 -0.078 0.000 0.240 217 V C 2.875 178.929 176.094 -0.067 0.000 1.041 217 V CA 2.523 64.827 62.300 0.006 0.000 0.991 217 V CB -1.566 30.268 31.823 0.018 0.000 0.634 217 V HN 0.569 nan 8.190 nan 0.000 0.450 218 Q N 0.212 119.972 119.800 -0.067 0.000 2.047 218 Q HA -0.356 3.937 4.340 -0.078 0.000 0.211 218 Q C 2.308 178.214 176.000 -0.157 0.000 1.005 218 Q CA 2.678 58.424 55.803 -0.095 0.000 0.866 218 Q CB -1.126 27.569 28.738 -0.072 0.000 0.938 218 Q HN 0.584 nan 8.270 nan 0.000 0.414 219 R N -0.360 120.032 120.500 -0.181 0.000 2.204 219 R HA -0.171 4.122 4.340 -0.078 0.000 0.253 219 R C 2.415 178.386 176.300 -0.549 0.000 1.172 219 R CA 1.420 57.328 56.100 -0.321 0.000 0.994 219 R CB -0.553 29.562 30.300 -0.309 0.000 0.874 219 R HN 0.681 nan 8.270 nan 0.000 0.462 220 A N 0.569 123.124 122.820 -0.442 0.000 1.861 220 A HA -0.096 4.177 4.320 -0.078 0.000 0.212 220 A C 1.872 179.309 177.584 -0.246 0.000 1.199 220 A CA 0.693 52.489 52.037 -0.402 0.000 0.613 220 A CB -0.264 18.614 19.000 -0.202 0.000 0.846 220 A HN 0.268 nan 8.150 nan 0.000 0.446 221 E N -0.500 119.591 120.200 -0.182 0.000 2.065 221 E HA -0.248 4.055 4.350 -0.078 0.000 0.201 221 E C 1.635 178.159 176.600 -0.126 0.000 1.016 221 E CA 1.527 57.847 56.400 -0.132 0.000 0.818 221 E CB -0.339 29.297 29.700 -0.108 0.000 0.749 221 E HN 0.468 nan 8.360 nan 0.000 0.453 222 I N 0.677 121.160 120.570 -0.144 0.000 2.850 222 I HA -0.187 3.937 4.170 -0.078 0.000 0.266 222 I C 1.674 177.713 176.117 -0.129 0.000 1.257 222 I CA 1.180 62.406 61.300 -0.123 0.000 1.465 222 I CB -0.171 37.757 38.000 -0.120 0.000 1.091 222 I HN -0.027 nan 8.210 nan 0.000 0.467 223 R N -0.362 120.039 120.500 -0.165 0.000 2.507 223 R HA 0.261 4.554 4.340 -0.078 0.000 0.298 223 R C 0.312 176.539 176.300 -0.122 0.000 0.999 223 R CA -0.280 55.725 56.100 -0.159 0.000 1.082 223 R CB 0.149 30.321 30.300 -0.214 0.000 1.246 223 R HN 0.075 nan 8.270 nan 0.000 0.553 224 R N 1.748 122.200 120.500 -0.080 0.000 3.333 224 R HA -0.166 4.127 4.340 -0.078 0.000 0.256 224 R C -0.667 175.681 176.300 0.080 0.000 1.010 224 R CA 1.153 57.247 56.100 -0.010 0.000 0.680 224 R CB -1.071 29.241 30.300 0.020 0.000 1.102 224 R HN 0.343 nan 8.270 nan 0.000 0.440 225 M N -2.717 116.874 119.600 -0.015 0.000 2.520 225 M HA 0.353 4.786 4.480 -0.078 0.000 0.280 225 M C -0.317 175.926 176.300 -0.095 0.000 1.232 225 M CA -0.910 54.391 55.300 0.002 0.000 0.892 225 M CB 1.885 34.473 32.600 -0.020 0.000 1.728 225 M HN -0.011 nan 8.290 nan 0.000 0.475 226 T N 0.372 114.842 114.554 -0.141 0.000 2.928 226 T HA 0.222 4.525 4.350 -0.078 0.000 0.305 226 T C 1.458 176.075 174.700 -0.138 0.000 1.035 226 T CA -0.710 61.270 62.100 -0.201 0.000 1.145 226 T CB 0.787 69.505 68.868 -0.251 0.000 0.963 226 T HN 0.530 nan 8.240 nan 0.000 0.545 227 V N 3.323 123.145 119.914 -0.153 0.000 2.277 227 V HA -0.266 3.807 4.120 -0.078 0.000 0.253 227 V C 2.448 178.560 176.094 0.031 0.000 1.067 227 V CA 1.959 64.258 62.300 -0.002 0.000 1.047 227 V CB -1.020 30.808 31.823 0.008 0.000 0.649 227 V HN 0.884 nan 8.190 nan 0.000 0.447 228 I N -0.352 120.196 120.570 -0.036 0.000 2.069 228 I HA -0.340 3.783 4.170 -0.078 0.000 0.237 228 I C 2.644 178.739 176.117 -0.036 0.000 1.053 228 I CA 2.288 63.584 61.300 -0.007 0.000 1.311 228 I CB -0.457 37.556 38.000 0.022 0.000 1.030 228 I HN 0.359 nan 8.210 nan 0.000 0.398 229 E N -0.299 119.809 120.200 -0.153 0.000 2.065 229 E HA -0.301 4.003 4.350 -0.078 0.000 0.201 229 E C 1.632 178.195 176.600 -0.061 0.000 1.016 229 E CA 1.862 58.125 56.400 -0.229 0.000 0.818 229 E CB -0.215 29.204 29.700 -0.468 0.000 0.749 229 E HN 0.363 nan 8.360 nan 0.000 0.453 230 Y N 1.604 121.823 120.300 -0.136 0.000 2.737 230 Y HA -0.156 4.347 4.550 -0.078 0.000 0.350 230 Y C 0.437 176.304 175.900 -0.055 0.000 0.728 230 Y CA 1.327 59.371 58.100 -0.092 0.000 1.450 230 Y CB -0.314 38.094 38.460 -0.088 0.000 1.258 230 Y HN -0.117 nan 8.280 nan 0.000 0.706 231 D N 1.168 121.211 120.400 -0.595 0.000 2.352 231 D HA 0.184 4.777 4.640 -0.078 0.000 0.245 231 D C -2.072 174.138 176.300 -0.149 0.000 1.224 231 D CA -2.046 51.674 54.000 -0.466 0.000 0.879 231 D CB 1.114 41.598 40.800 -0.526 0.000 1.057 231 D HN 0.153 nan 8.370 nan 0.000 0.491 232 P HA 0.062 nan 4.420 nan 0.000 0.239 232 P C 0.286 177.578 177.300 -0.014 0.000 1.188 232 P CA 0.511 63.596 63.100 -0.026 0.000 0.794 232 P CB 0.085 31.781 31.700 -0.006 0.000 0.937 233 K N 0.000 120.375 120.400 -0.043 0.000 3.100 233 K HA 0.609 4.883 4.320 -0.078 0.000 0.256 233 K C 0.507 177.094 176.600 -0.022 0.000 1.146 233 K CA 0.003 56.273 56.287 -0.029 0.000 1.233 233 K CB -1.112 31.364 32.500 -0.041 0.000 1.226 233 K HN 0.282 nan 8.250 nan 0.000 0.442 234 A N -0.106 122.712 122.820 -0.003 0.000 2.371 234 A HA 0.650 4.923 4.320 -0.078 0.000 0.311 234 A C 1.562 179.163 177.584 0.029 0.000 1.068 234 A CA 0.088 52.133 52.037 0.012 0.000 0.744 234 A CB 1.141 20.153 19.000 0.020 0.000 1.239 234 A HN 0.622 nan 8.150 nan 0.000 0.435 235 K N 0.924 121.337 120.400 0.021 0.000 2.097 235 K HA -0.295 3.978 4.320 -0.078 0.000 0.214 235 K C 1.840 178.442 176.600 0.002 0.000 1.052 235 K CA 2.969 59.264 56.287 0.013 0.000 0.932 235 K CB -0.944 31.562 32.500 0.011 0.000 0.716 235 K HN 0.793 nan 8.250 nan 0.000 0.455 236 Q N -0.789 119.028 119.800 0.027 0.000 1.993 236 Q HA 0.118 4.411 4.340 -0.078 0.000 0.202 236 Q C 2.493 178.554 176.000 0.100 0.000 0.984 236 Q CA 2.218 58.038 55.803 0.029 0.000 0.837 236 Q CB -0.730 28.100 28.738 0.154 0.000 0.902 236 Q HN 0.630 nan 8.270 nan 0.000 0.423 237 A N 0.802 123.721 122.820 0.164 0.000 1.940 237 A HA -0.317 3.956 4.320 -0.078 0.000 0.221 237 A C 1.899 179.559 177.584 0.127 0.000 1.190 237 A CA 2.230 54.376 52.037 0.181 0.000 0.647 237 A CB -1.018 18.041 19.000 0.098 0.000 0.821 237 A HN 0.476 nan 8.150 nan 0.000 0.457 238 D N -0.751 119.682 120.400 0.056 0.000 2.077 238 D HA -0.123 4.470 4.640 -0.078 0.000 0.196 238 D C 1.932 178.229 176.300 -0.006 0.000 0.986 238 D CA 1.215 55.236 54.000 0.034 0.000 0.829 238 D CB -0.387 40.429 40.800 0.026 0.000 0.983 238 D HN 0.399 nan 8.370 nan 0.000 0.453 239 E N 0.157 120.302 120.200 -0.090 0.000 2.200 239 E HA -0.237 4.066 4.350 -0.078 0.000 0.211 239 E C 2.213 178.515 176.600 -0.496 0.000 1.048 239 E CA 1.229 57.469 56.400 -0.266 0.000 0.851 239 E CB -0.535 28.927 29.700 -0.398 0.000 0.747 239 E HN 0.514 nan 8.360 nan 0.000 0.462 240 Y N 0.113 120.322 120.300 -0.152 0.000 2.263 240 Y HA -0.036 4.467 4.550 -0.079 0.000 0.292 240 Y C 2.625 178.464 175.900 -0.102 0.000 1.130 240 Y CA 0.946 58.947 58.100 -0.165 0.000 1.179 240 Y CB -0.362 38.024 38.460 -0.123 0.000 0.998 240 Y HN -0.041 nan 8.280 nan 0.000 0.532 241 R N -0.193 120.358 120.500 0.085 0.000 2.096 241 R HA -0.140 4.153 4.340 -0.078 0.000 0.235 241 R C 2.336 178.676 176.300 0.065 0.000 1.127 241 R CA 1.065 57.205 56.100 0.066 0.000 0.968 241 R CB -0.367 29.971 30.300 0.063 0.000 0.861 241 R HN 0.329 nan 8.270 nan 0.000 0.440 242 A N 0.333 123.209 122.820 0.094 0.000 2.014 242 A HA -0.110 4.164 4.320 -0.078 0.000 0.218 242 A C 1.891 179.636 177.584 0.268 0.000 1.163 242 A CA 0.759 52.919 52.037 0.206 0.000 0.652 242 A CB -0.228 18.981 19.000 0.348 0.000 0.808 242 A HN 0.234 nan 8.150 nan 0.000 0.449 243 L N -0.436 120.887 121.223 0.165 0.000 2.072 243 L HA 0.053 4.347 4.340 -0.078 0.000 0.205 243 L C 2.688 179.575 176.870 0.027 0.000 1.079 243 L CA 1.886 56.805 54.840 0.132 0.000 0.752 243 L CB -0.742 41.238 42.059 -0.131 0.000 0.906 243 L HN 0.325 nan 8.230 nan 0.000 0.436 244 A N -1.096 121.720 122.820 -0.007 0.000 1.933 244 A HA -0.177 4.096 4.320 -0.078 0.000 0.218 244 A C 2.503 180.091 177.584 0.006 0.000 1.175 244 A CA 1.551 53.563 52.037 -0.042 0.000 0.628 244 A CB -0.576 18.392 19.000 -0.053 0.000 0.814 244 A HN 0.327 nan 8.150 nan 0.000 0.444 245 R N -0.083 120.441 120.500 0.039 0.000 2.096 245 R HA -0.127 4.166 4.340 -0.078 0.000 0.229 245 R C 2.254 178.587 176.300 0.054 0.000 1.134 245 R CA 2.059 58.190 56.100 0.051 0.000 0.917 245 R CB -1.156 29.174 30.300 0.050 0.000 0.832 245 R HN 0.812 nan 8.270 nan 0.000 0.430 246 K N 0.099 120.528 120.400 0.048 0.000 2.362 246 K HA -0.080 4.193 4.320 -0.078 0.000 0.202 246 K C 1.923 178.554 176.600 0.052 0.000 1.045 246 K CA 1.410 57.721 56.287 0.040 0.000 0.936 246 K CB -0.204 32.308 32.500 0.019 0.000 0.747 246 K HN 0.127 nan 8.250 nan 0.000 0.467 247 V N -0.024 119.914 119.914 0.040 0.000 2.949 247 V HA -0.072 4.001 4.120 -0.078 0.000 0.245 247 V C 1.665 177.865 176.094 0.177 0.000 1.086 247 V CA 0.780 63.109 62.300 0.048 0.000 1.097 247 V CB 0.558 32.339 31.823 -0.071 0.000 0.762 247 V HN 0.014 nan 8.190 nan 0.000 0.470 248 V N 0.619 120.636 119.914 0.171 0.000 3.510 248 V HA -0.050 4.023 4.120 -0.078 0.000 0.270 248 V C 1.293 177.522 176.094 0.224 0.000 1.201 248 V CA 1.484 63.966 62.300 0.303 0.000 1.166 248 V CB -0.486 31.505 31.823 0.280 0.000 0.825 248 V HN 0.593 nan 8.190 nan 0.000 0.484 249 D N -0.953 119.547 120.400 0.166 0.000 3.154 249 D HA 0.083 4.676 4.640 -0.078 0.000 0.278 249 D C 0.879 177.260 176.300 0.135 0.000 1.460 249 D CA -0.068 54.008 54.000 0.126 0.000 1.114 249 D CB -0.284 40.570 40.800 0.090 0.000 1.151 249 D HN 0.296 nan 8.370 nan 0.000 0.376 250 N N 0.783 119.563 118.700 0.134 0.000 1.545 250 N HA -0.213 4.480 4.740 -0.078 0.000 0.377 250 N C 0.003 175.600 175.510 0.146 0.000 1.173 250 N CA 0.334 53.472 53.050 0.147 0.000 0.786 250 N CB 0.268 38.879 38.487 0.207 0.000 0.999 250 N HN -0.155 nan 8.380 nan 0.000 0.543 251 K N 2.823 123.284 120.400 0.102 0.000 2.358 251 K HA 0.142 4.415 4.320 -0.078 0.000 0.200 251 K C 0.531 177.170 176.600 0.064 0.000 1.030 251 K CA -0.089 56.245 56.287 0.079 0.000 1.097 251 K CB -0.215 32.321 32.500 0.059 0.000 0.862 251 K HN 0.602 nan 8.250 nan 0.000 0.534 252 L N 1.660 122.927 121.223 0.073 0.000 2.334 252 L HA 0.444 4.737 4.340 -0.078 0.000 0.286 252 L C -0.684 176.221 176.870 0.057 0.000 1.108 252 L CA -0.172 54.703 54.840 0.059 0.000 0.875 252 L CB 0.053 42.146 42.059 0.057 0.000 1.246 252 L HN 0.039 nan 8.230 nan 0.000 0.439 253 L N 6.640 127.882 121.223 0.032 0.000 2.313 253 L HA 0.404 4.697 4.340 -0.078 0.000 0.273 253 L C -0.188 176.682 176.870 -0.000 0.000 1.028 253 L CA -0.716 54.127 54.840 0.005 0.000 0.871 253 L CB 1.287 43.343 42.059 -0.006 0.000 1.242 253 L HN 0.420 nan 8.230 nan 0.000 0.434 254 V N 2.515 122.429 119.914 0.000 0.000 2.953 254 V HA 0.262 4.335 4.120 -0.078 0.000 0.304 254 V C 0.339 176.427 176.094 -0.009 0.000 1.073 254 V CA -0.695 61.606 62.300 0.001 0.000 1.064 254 V CB 2.198 34.026 31.823 0.010 0.000 1.047 254 V HN 0.347 nan 8.190 nan 0.000 0.478 255 I N 4.509 125.077 120.570 -0.003 0.000 2.325 255 I HA 0.410 4.533 4.170 -0.078 0.000 0.291 255 I C -1.857 174.258 176.117 -0.003 0.000 1.019 255 I CA -2.245 59.052 61.300 -0.004 0.000 1.302 255 I CB 0.863 38.863 38.000 -0.001 0.000 1.401 255 I HN 0.505 nan 8.210 nan 0.000 0.485 256 P HA 0.153 nan 4.420 nan 0.000 0.274 256 P C -0.950 176.347 177.300 -0.004 0.000 1.264 256 P CA -0.199 62.899 63.100 -0.005 0.000 0.795 256 P CB 0.408 32.102 31.700 -0.010 0.000 1.064 257 N N -0.958 117.739 118.700 -0.004 0.000 2.793 257 N HA 0.275 4.968 4.740 -0.078 0.000 0.251 257 N C -3.003 172.502 175.510 -0.009 0.000 1.308 257 N CA -1.578 51.468 53.050 -0.006 0.000 0.781 257 N CB 0.517 39.002 38.487 -0.002 0.000 1.439 257 N HN 0.003 nan 8.380 nan 0.000 0.562 258 P HA 0.328 nan 4.420 nan 0.000 0.274 258 P C -0.146 177.140 177.300 -0.024 0.000 1.231 258 P CA -0.214 62.871 63.100 -0.025 0.000 0.790 258 P CB 1.140 32.819 31.700 -0.035 0.000 0.951 259 I N -0.192 120.360 120.570 -0.031 0.000 3.062 259 I HA 0.398 4.522 4.170 -0.078 0.000 0.318 259 I C 1.342 177.439 176.117 -0.035 0.000 1.026 259 I CA -0.759 60.526 61.300 -0.026 0.000 1.096 259 I CB 1.085 39.072 38.000 -0.022 0.000 1.348 259 I HN 0.328 nan 8.210 nan 0.000 0.543 260 T N -0.545 113.995 114.554 -0.023 0.000 2.862 260 T HA 0.226 4.529 4.350 -0.078 0.000 0.276 260 T C 0.717 175.404 174.700 -0.022 0.000 0.974 260 T CA -0.541 61.546 62.100 -0.022 0.000 0.966 260 T CB 1.220 70.083 68.868 -0.008 0.000 1.072 260 T HN 0.562 nan 8.240 nan 0.000 0.538 261 M N 1.165 120.756 119.600 -0.014 0.000 2.084 261 M HA -0.031 4.402 4.480 -0.078 0.000 0.259 261 M C 1.595 177.905 176.300 0.017 0.000 1.072 261 M CA 2.051 57.353 55.300 0.003 0.000 1.107 261 M CB -1.299 31.318 32.600 0.027 0.000 1.299 261 M HN 0.787 nan 8.290 nan 0.000 0.413 262 D N -0.073 120.339 120.400 0.020 0.000 2.158 262 D HA -0.202 4.391 4.640 -0.078 0.000 0.197 262 D C 1.926 178.241 176.300 0.024 0.000 0.995 262 D CA 1.519 55.534 54.000 0.025 0.000 0.846 262 D CB -0.587 40.226 40.800 0.022 0.000 0.941 262 D HN 0.574 nan 8.370 nan 0.000 0.456 263 E N -0.168 120.042 120.200 0.016 0.000 2.058 263 E HA -0.180 4.123 4.350 -0.078 0.000 0.194 263 E C 2.071 178.684 176.600 0.022 0.000 0.997 263 E CA 0.473 56.884 56.400 0.018 0.000 0.801 263 E CB -0.180 29.525 29.700 0.008 0.000 0.746 263 E HN 0.150 nan 8.360 nan 0.000 0.450 264 L N 1.535 122.766 121.223 0.013 0.000 1.955 264 L HA -0.264 4.030 4.340 -0.078 0.000 0.213 264 L C 2.535 179.423 176.870 0.031 0.000 1.072 264 L CA 2.932 57.781 54.840 0.014 0.000 0.755 264 L CB -1.163 40.900 42.059 0.006 0.000 0.888 264 L HN 0.204 nan 8.230 nan 0.000 0.432 265 E N 0.018 120.242 120.200 0.040 0.000 2.072 265 E HA -0.435 3.868 4.350 -0.078 0.000 0.218 265 E C 1.941 178.573 176.600 0.053 0.000 1.051 265 E CA 2.466 58.895 56.400 0.048 0.000 0.880 265 E CB -1.562 28.165 29.700 0.045 0.000 0.783 265 E HN 0.744 nan 8.360 nan 0.000 0.473 266 E N -0.013 120.218 120.200 0.052 0.000 2.240 266 E HA -0.330 3.973 4.350 -0.078 0.000 0.236 266 E C 2.138 178.798 176.600 0.100 0.000 1.085 266 E CA 2.298 58.737 56.400 0.065 0.000 0.979 266 E CB -0.470 29.263 29.700 0.055 0.000 0.845 266 E HN 0.398 nan 8.360 nan 0.000 0.483 267 L N 0.114 121.393 121.223 0.092 0.000 2.043 267 L HA -0.207 4.086 4.340 -0.078 0.000 0.212 267 L C 2.611 179.576 176.870 0.159 0.000 1.075 267 L CA 1.609 56.526 54.840 0.128 0.000 0.752 267 L CB -0.711 41.355 42.059 0.011 0.000 0.891 267 L HN 0.285 nan 8.230 nan 0.000 0.432 268 L N -2.786 118.484 121.223 0.078 0.000 2.217 268 L HA -0.146 4.147 4.340 -0.078 0.000 0.211 268 L C 2.547 179.487 176.870 0.117 0.000 1.107 268 L CA 0.706 55.591 54.840 0.074 0.000 0.783 268 L CB -0.680 41.404 42.059 0.042 0.000 0.919 268 L HN 0.131 nan 8.230 nan 0.000 0.442 269 M N -0.967 118.700 119.600 0.111 0.000 2.139 269 M HA -0.190 4.243 4.480 -0.078 0.000 0.260 269 M C 2.360 178.749 176.300 0.149 0.000 1.078 269 M CA 1.766 57.127 55.300 0.103 0.000 1.106 269 M CB -1.116 31.527 32.600 0.072 0.000 1.275 269 M HN 0.398 nan 8.290 nan 0.000 0.425 270 E N -0.124 120.188 120.200 0.187 0.000 2.246 270 E HA -0.270 4.033 4.350 -0.078 0.000 0.232 270 E C 1.344 178.035 176.600 0.152 0.000 1.087 270 E CA 2.800 59.312 56.400 0.188 0.000 0.964 270 E CB -0.444 29.460 29.700 0.340 0.000 0.827 270 E HN 0.647 nan 8.360 nan 0.000 0.476 271 F N -1.727 118.229 119.950 0.010 0.000 2.797 271 F HA 0.300 4.781 4.527 -0.077 0.000 0.302 271 F C 1.968 177.774 175.800 0.010 0.000 1.130 271 F CA 0.771 58.777 58.000 0.009 0.000 1.387 271 F CB 0.288 39.294 39.000 0.010 0.000 1.107 271 F HN 0.290 nan 8.300 nan 0.000 0.577 272 G N 0.069 108.973 108.800 0.174 0.000 2.358 272 G HA2 -0.354 3.559 3.960 -0.078 0.000 0.224 272 G HA3 -0.354 3.559 3.960 -0.078 0.000 0.224 272 G C 1.163 176.117 174.900 0.089 0.000 1.073 272 G CA 0.244 45.402 45.100 0.098 0.000 0.635 272 G HN 0.155 nan 8.290 nan 0.000 0.509 273 I N 1.637 122.272 120.570 0.108 0.000 3.107 273 I HA -0.273 3.850 4.170 -0.078 0.000 0.193 273 I C 2.339 178.490 176.117 0.056 0.000 0.855 273 I CA 2.944 64.289 61.300 0.075 0.000 1.147 273 I CB -0.532 37.509 38.000 0.069 0.000 0.875 273 I HN 0.689 nan 8.210 nan 0.000 0.338 274 M N 0.428 120.062 119.600 0.058 0.000 3.654 274 M HA 0.477 4.910 4.480 -0.078 0.000 0.212 274 M C 0.440 176.771 176.300 0.052 0.000 1.354 274 M CA 0.057 55.386 55.300 0.048 0.000 1.564 274 M CB -0.709 31.917 32.600 0.043 0.000 1.056 274 M HN 0.230 nan 8.290 nan 0.000 0.608 275 E N 1.170 121.400 120.200 0.049 0.000 2.901 275 E HA 0.274 4.577 4.350 -0.078 0.000 0.284 275 E C 0.125 176.746 176.600 0.035 0.000 1.473 275 E CA 0.100 56.526 56.400 0.044 0.000 1.292 275 E CB -0.250 29.472 29.700 0.037 0.000 1.013 275 E HN 0.599 nan 8.360 nan 0.000 0.654 276 V N 1.201 121.132 119.914 0.028 0.000 2.832 276 V HA -0.008 4.065 4.120 -0.078 0.000 0.299 276 V C 0.802 176.909 176.094 0.021 0.000 1.201 276 V CA 1.300 63.614 62.300 0.023 0.000 1.325 276 V CB 0.362 32.195 31.823 0.017 0.000 0.871 276 V HN 0.737 nan 8.190 nan 0.000 0.509 277 E N 2.723 122.936 120.200 0.020 0.000 2.151 277 E HA 0.446 4.749 4.350 -0.078 0.000 0.275 277 E C -0.106 176.503 176.600 0.015 0.000 0.936 277 E CA -0.165 56.246 56.400 0.019 0.000 0.777 277 E CB 1.257 30.970 29.700 0.021 0.000 1.108 277 E HN 0.864 nan 8.360 nan 0.000 0.401 278 D N 3.444 123.852 120.400 0.013 0.000 2.350 278 D HA 0.043 4.636 4.640 -0.078 0.000 0.249 278 D C 0.636 176.942 176.300 0.011 0.000 1.119 278 D CA -0.136 53.870 54.000 0.011 0.000 0.886 278 D CB 0.763 41.569 40.800 0.010 0.000 1.195 278 D HN 0.628 nan 8.370 nan 0.000 0.437 279 E N -0.174 120.032 120.200 0.010 0.000 2.086 279 E HA -0.009 4.294 4.350 -0.078 0.000 0.190 279 E C 1.551 178.156 176.600 0.008 0.000 0.975 279 E CA 0.797 57.202 56.400 0.009 0.000 0.813 279 E CB 0.120 29.825 29.700 0.008 0.000 0.768 279 E HN 0.667 nan 8.360 nan 0.000 0.457 280 S N 0.787 116.491 115.700 0.007 0.000 2.568 280 S HA 0.145 4.568 4.470 -0.078 0.000 0.282 280 S C 0.317 174.921 174.600 0.007 0.000 1.338 280 S CA -0.029 58.175 58.200 0.006 0.000 1.045 280 S CB 0.591 63.794 63.200 0.006 0.000 0.873 280 S HN 0.172 nan 8.310 nan 0.000 0.516 281 I N 2.983 123.557 120.570 0.006 0.000 2.878 281 I HA 0.166 4.289 4.170 -0.078 0.000 0.286 281 I C -0.511 175.609 176.117 0.005 0.000 1.593 281 I CA -0.337 60.966 61.300 0.006 0.000 0.806 281 I CB 0.479 38.483 38.000 0.007 0.000 1.811 281 I HN 0.551 nan 8.210 nan 0.000 0.593 282 V N 1.111 121.028 119.914 0.005 0.000 5.243 282 V HA 0.841 4.915 4.120 -0.078 0.000 0.129 282 V C 0.707 176.803 176.094 0.004 0.000 0.924 282 V CA 0.296 62.599 62.300 0.004 0.000 1.377 282 V CB 0.552 32.377 31.823 0.004 0.000 2.235 282 V HN 0.649 nan 8.190 nan 0.000 0.454 283 G N 0.000 108.802 108.800 0.003 0.000 5.446 283 G HA2 0.000 3.913 3.960 -0.078 0.000 0.244 283 G HA3 0.000 3.913 3.960 -0.078 0.000 0.244 283 G CA 0.000 45.102 45.100 0.003 0.000 0.502 283 G HN 0.000 nan 8.290 nan 0.000 0.925