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 3lzk_1_B DATA FIRST_RESID -1 DATA SEQUENCE QGXKLATLKD STRDGKLVVV SKDLTRCSEV GHIARTLQAA LDDWAHAGPR DATA SEQUENCE LERVAEGIET GAQPTXRFHE HDAASPLPRA FQWADGSAYV NHVELVRKAR DATA SEQUENCE NAEXPASFWT DPLIYQGGSD SFLGPRDPIL XADDAWGIDX EGEAAVIVDD DATA SEQUENCE VPXGATLDEA KAAIRLVXLV NDVSLRGLIP GELAKGFGFY QSKPSSAFSP DATA SEQUENCE VAVTPEELGE AWDGGKLHLP LHVDLNGEPF GRANAGIDXT FDFPQLIVHA DATA SEQUENCE ARTRPLSAGT IIGSGTVSNK LEGGPGRPVS EGGAGYSCIA ELRXIETIEG DATA SEQUENCE GAPKTQFLKF GDVVRIEXKD RTGHSIFGAI EQKVGKYER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.986 176.000 -0.023 0.000 1.003 -1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 -1 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 3 L N 1.419 122.607 121.223 -0.058 0.000 2.354 3 L HA 0.938 5.292 4.340 0.023 0.000 0.269 3 L C -0.415 176.439 176.870 -0.027 0.000 1.005 3 L CA -0.958 53.862 54.840 -0.033 0.000 0.819 3 L CB 1.979 44.057 42.059 0.033 0.000 1.311 3 L HN 0.853 nan 8.230 nan 0.000 0.423 4 A N 0.664 123.482 122.820 -0.002 0.000 2.566 4 A HA 0.856 5.190 4.320 0.023 0.000 0.292 4 A C -0.973 176.675 177.584 0.105 0.000 1.112 4 A CA -0.491 51.595 52.037 0.081 0.000 0.707 4 A CB 2.114 21.220 19.000 0.176 0.000 1.302 4 A HN 0.532 nan 8.150 nan 0.000 0.409 5 T N 1.660 116.287 114.554 0.122 0.000 2.809 5 T HA 0.527 4.890 4.350 0.023 0.000 0.284 5 T C -0.492 174.277 174.700 0.115 0.000 0.992 5 T CA -0.109 62.049 62.100 0.097 0.000 0.957 5 T CB 0.283 69.186 68.868 0.058 0.000 0.942 5 T HN 0.444 nan 8.240 nan 0.000 0.439 6 L N 3.369 124.660 121.223 0.113 0.000 2.350 6 L HA 0.433 4.787 4.340 0.023 0.000 0.275 6 L C 0.747 177.653 176.870 0.059 0.000 1.099 6 L CA -0.860 54.035 54.840 0.092 0.000 0.808 6 L CB 0.786 42.906 42.059 0.103 0.000 1.149 6 L HN 0.414 nan 8.230 nan 0.000 0.442 7 K N 2.335 122.760 120.400 0.042 0.000 2.436 7 K HA 0.126 4.460 4.320 0.023 0.000 0.275 7 K C -0.672 175.946 176.600 0.029 0.000 0.999 7 K CA -0.050 56.256 56.287 0.032 0.000 0.980 7 K CB 0.476 32.990 32.500 0.024 0.000 0.919 7 K HN 0.604 nan 8.250 nan 0.000 0.484 8 D N -0.754 119.661 120.400 0.025 0.000 3.057 8 D HA -0.023 4.631 4.640 0.023 0.000 0.328 8 D C 0.355 176.666 176.300 0.017 0.000 1.317 8 D CA -0.566 53.448 54.000 0.022 0.000 0.973 8 D CB -0.126 40.690 40.800 0.027 0.000 1.424 8 D HN 0.284 nan 8.370 nan 0.000 0.569 9 S N -1.468 114.242 115.700 0.016 0.000 2.561 9 S HA 0.112 4.596 4.470 0.023 0.000 0.225 9 S C 0.928 175.536 174.600 0.013 0.000 0.977 9 S CA 0.860 59.068 58.200 0.013 0.000 0.926 9 S CB -1.173 62.034 63.200 0.013 0.000 0.769 9 S HN 0.827 nan 8.310 nan 0.000 0.533 10 T N -1.453 113.110 114.554 0.015 0.000 2.944 10 T HA 0.520 4.884 4.350 0.023 0.000 0.284 10 T C 0.750 175.455 174.700 0.009 0.000 1.010 10 T CA -1.040 61.067 62.100 0.013 0.000 1.025 10 T CB 1.451 70.329 68.868 0.016 0.000 1.079 10 T HN 0.084 nan 8.240 nan 0.000 0.516 11 R N 0.056 120.559 120.500 0.004 0.000 2.092 11 R HA -0.009 4.345 4.340 0.023 0.000 0.231 11 R C 1.128 177.421 176.300 -0.012 0.000 1.119 11 R CA 1.513 57.609 56.100 -0.007 0.000 0.970 11 R CB -0.051 30.241 30.300 -0.014 0.000 0.864 11 R HN 0.686 nan 8.270 nan 0.000 0.440 12 D N -0.467 119.930 120.400 -0.006 0.000 2.349 12 D HA 0.122 4.776 4.640 0.023 0.000 0.214 12 D C 0.896 177.202 176.300 0.010 0.000 1.063 12 D CA 0.691 54.687 54.000 -0.007 0.000 0.847 12 D CB 0.707 41.503 40.800 -0.006 0.000 0.933 12 D HN 0.300 nan 8.370 nan 0.000 0.513 13 G N 1.968 110.779 108.800 0.018 0.000 2.698 13 G HA2 -0.282 3.692 3.960 0.023 0.000 0.233 13 G HA3 -0.282 3.692 3.960 0.023 0.000 0.233 13 G C -0.307 174.614 174.900 0.035 0.000 1.352 13 G CA -0.475 44.642 45.100 0.029 0.000 0.879 13 G HN 0.261 nan 8.290 nan 0.000 0.567 14 K N -0.244 120.184 120.400 0.046 0.000 2.394 14 K HA 0.563 4.897 4.320 0.023 0.000 0.260 14 K C -0.204 176.433 176.600 0.062 0.000 0.967 14 K CA -0.958 55.360 56.287 0.052 0.000 0.855 14 K CB 1.236 33.770 32.500 0.056 0.000 1.101 14 K HN 0.727 nan 8.250 nan 0.000 0.433 15 L N 5.830 127.085 121.223 0.052 0.000 2.410 15 L HA 0.234 4.588 4.340 0.023 0.000 0.273 15 L C -0.827 176.076 176.870 0.054 0.000 1.152 15 L CA 0.167 55.038 54.840 0.051 0.000 0.855 15 L CB 1.039 43.121 42.059 0.039 0.000 1.129 15 L HN 0.408 nan 8.230 nan 0.000 0.463 16 V N 3.296 123.244 119.914 0.057 0.000 2.962 16 V HA 0.696 4.830 4.120 0.023 0.000 0.313 16 V C -0.496 175.593 176.094 -0.009 0.000 1.099 16 V CA -0.895 61.430 62.300 0.041 0.000 0.971 16 V CB 1.718 33.591 31.823 0.083 0.000 1.028 16 V HN 0.515 nan 8.190 nan 0.000 0.430 17 V N 2.957 122.853 119.914 -0.030 0.000 2.509 17 V HA 0.598 4.732 4.120 0.023 0.000 0.284 17 V C 0.044 176.057 176.094 -0.135 0.000 1.047 17 V CA -0.322 61.934 62.300 -0.072 0.000 0.952 17 V CB 1.434 33.226 31.823 -0.052 0.000 0.988 17 V HN 0.782 nan 8.190 nan 0.000 0.469 18 V N 3.674 123.459 119.914 -0.215 0.000 2.555 18 V HA 0.453 4.587 4.120 0.023 0.000 0.302 18 V C 0.368 176.318 176.094 -0.241 0.000 1.038 18 V CA -0.584 61.506 62.300 -0.350 0.000 0.887 18 V CB 2.317 33.724 31.823 -0.693 0.000 0.991 18 V HN 1.049 nan 8.190 nan 0.000 0.434 19 S N 4.335 119.916 115.700 -0.198 0.000 2.576 19 S HA 0.163 4.647 4.470 0.023 0.000 0.272 19 S C 0.999 175.514 174.600 -0.142 0.000 1.352 19 S CA -0.373 57.747 58.200 -0.133 0.000 1.021 19 S CB 0.632 63.779 63.200 -0.089 0.000 0.887 19 S HN 0.621 nan 8.310 nan 0.000 0.542 20 K N 1.559 121.890 120.400 -0.115 0.000 2.097 20 K HA -0.105 4.229 4.320 0.023 0.000 0.206 20 K C 1.334 177.871 176.600 -0.105 0.000 1.049 20 K CA 1.801 58.016 56.287 -0.120 0.000 0.933 20 K CB -1.040 31.392 32.500 -0.113 0.000 0.717 20 K HN 0.945 nan 8.250 nan 0.000 0.442 21 D N 0.322 120.674 120.400 -0.080 0.000 2.363 21 D HA -0.046 4.608 4.640 0.023 0.000 0.226 21 D C 0.628 176.922 176.300 -0.011 0.000 1.020 21 D CA 0.012 53.989 54.000 -0.039 0.000 0.892 21 D CB -0.308 40.477 40.800 -0.025 0.000 0.900 21 D HN 0.155 nan 8.370 nan 0.000 0.531 22 L N -0.543 120.651 121.223 -0.049 0.000 4.291 22 L HA -0.278 4.076 4.340 0.023 0.000 0.413 22 L C 1.380 178.317 176.870 0.111 0.000 1.162 22 L CA 0.928 55.759 54.840 -0.016 0.000 0.961 22 L CB -2.713 39.391 42.059 0.074 0.000 2.095 22 L HN 0.432 nan 8.230 nan 0.000 0.838 23 T N -4.141 110.442 114.554 0.048 0.000 3.040 23 T HA 0.212 4.576 4.350 0.023 0.000 0.252 23 T C 0.897 175.635 174.700 0.063 0.000 1.064 23 T CA 0.195 62.333 62.100 0.063 0.000 1.110 23 T CB 0.316 69.198 68.868 0.024 0.000 0.921 23 T HN 0.367 nan 8.240 nan 0.000 0.480 24 R N 0.171 120.684 120.500 0.023 0.000 2.854 24 R HA 0.794 5.148 4.340 0.023 0.000 0.271 24 R C -0.821 175.468 176.300 -0.017 0.000 0.994 24 R CA -0.579 55.533 56.100 0.020 0.000 0.945 24 R CB 2.035 32.332 30.300 -0.004 0.000 1.194 24 R HN 0.571 nan 8.270 nan 0.000 0.476 25 C N -1.851 117.463 119.300 0.024 0.000 3.321 25 C HA 0.867 5.341 4.460 0.023 0.000 0.329 25 C C -0.936 174.072 174.990 0.030 0.000 1.394 25 C CA -0.939 58.075 59.018 -0.007 0.000 1.291 25 C CB 1.743 29.504 27.740 0.034 0.000 1.606 25 C HN 0.720 nan 8.230 nan 0.000 0.463 26 S N 0.896 116.607 115.700 0.018 0.000 2.619 26 S HA 0.469 4.953 4.470 0.023 0.000 0.280 26 S C -0.807 173.821 174.600 0.047 0.000 1.150 26 S CA -0.018 58.203 58.200 0.034 0.000 0.978 26 S CB 1.080 64.293 63.200 0.022 0.000 1.041 26 S HN 1.138 nan 8.310 nan 0.000 0.485 27 E N 3.006 123.243 120.200 0.061 0.000 2.442 27 E HA 0.094 4.457 4.350 0.023 0.000 0.262 27 E C 0.028 176.682 176.600 0.089 0.000 1.004 27 E CA 0.028 56.469 56.400 0.068 0.000 0.928 27 E CB 0.859 30.599 29.700 0.066 0.000 0.937 27 E HN 0.781 nan 8.360 nan 0.000 0.446 28 V N 1.858 121.824 119.914 0.087 0.000 2.711 28 V HA 0.379 4.513 4.120 0.023 0.000 0.335 28 V C 1.084 177.228 176.094 0.084 0.000 1.235 28 V CA -0.000 62.367 62.300 0.112 0.000 1.250 28 V CB 0.272 32.092 31.823 -0.005 0.000 1.469 28 V HN 0.622 nan 8.190 nan 0.000 0.646 29 G N 1.571 110.458 108.800 0.146 0.000 2.462 29 G HA2 -0.257 3.717 3.960 0.023 0.000 0.220 29 G HA3 -0.257 3.717 3.960 0.023 0.000 0.220 29 G C 1.272 176.236 174.900 0.107 0.000 1.121 29 G CA 1.486 46.646 45.100 0.100 0.000 0.758 29 G HN 0.928 nan 8.290 nan 0.000 0.559 30 H N -0.319 118.746 119.070 -0.007 0.000 2.547 30 H HA 0.218 4.788 4.556 0.023 0.000 0.272 30 H C 1.939 177.256 175.328 -0.018 0.000 0.989 30 H CA 0.577 56.618 56.048 -0.012 0.000 1.214 30 H CB -0.187 29.567 29.762 -0.014 0.000 1.389 30 H HN 0.453 nan 8.280 nan 0.000 0.577 31 I N 0.277 120.591 120.570 -0.427 0.000 3.196 31 I HA 0.371 4.555 4.170 0.023 0.000 0.248 31 I C 0.761 176.786 176.117 -0.154 0.000 1.105 31 I CA 0.460 61.555 61.300 -0.341 0.000 1.482 31 I CB 0.372 38.109 38.000 -0.438 0.000 1.400 31 I HN 0.288 nan 8.210 nan 0.000 0.464 32 A N 0.063 122.817 122.820 -0.110 0.000 2.488 32 A HA 0.516 4.850 4.320 0.023 0.000 0.298 32 A C 0.144 177.724 177.584 -0.007 0.000 1.044 32 A CA -0.608 51.406 52.037 -0.039 0.000 0.693 32 A CB 1.340 20.328 19.000 -0.021 0.000 1.272 32 A HN -0.002 nan 8.150 nan 0.000 0.402 33 R N 0.487 120.995 120.500 0.013 0.000 2.115 33 R HA 0.012 4.366 4.340 0.023 0.000 0.226 33 R C 0.698 177.016 176.300 0.031 0.000 1.100 33 R CA 1.825 57.941 56.100 0.026 0.000 0.980 33 R CB -0.365 29.953 30.300 0.029 0.000 0.875 33 R HN 0.938 nan 8.270 nan 0.000 0.445 34 T N -3.394 111.180 114.554 0.034 0.000 2.896 34 T HA 0.275 4.639 4.350 0.023 0.000 0.297 34 T C 0.778 175.509 174.700 0.051 0.000 1.108 34 T CA -0.887 61.236 62.100 0.039 0.000 1.004 34 T CB 1.647 70.538 68.868 0.037 0.000 1.159 34 T HN -0.111 nan 8.240 nan 0.000 0.499 35 L N 1.066 122.319 121.223 0.050 0.000 2.042 35 L HA 0.006 4.360 4.340 0.023 0.000 0.210 35 L C 2.713 179.636 176.870 0.088 0.000 1.076 35 L CA 2.116 56.998 54.840 0.071 0.000 0.749 35 L CB -1.146 40.937 42.059 0.039 0.000 0.893 35 L HN 0.945 nan 8.230 nan 0.000 0.432 36 Q N -0.269 119.570 119.800 0.065 0.000 2.096 36 Q HA -0.175 4.179 4.340 0.023 0.000 0.204 36 Q C 2.146 178.222 176.000 0.128 0.000 0.982 36 Q CA 2.264 58.125 55.803 0.097 0.000 0.850 36 Q CB -0.488 28.306 28.738 0.094 0.000 0.901 36 Q HN 0.596 nan 8.270 nan 0.000 0.422 37 A N -0.119 122.764 122.820 0.104 0.000 1.969 37 A HA 0.018 4.352 4.320 0.023 0.000 0.218 37 A C 2.227 179.875 177.584 0.106 0.000 1.169 37 A CA 1.664 53.758 52.037 0.095 0.000 0.635 37 A CB -0.963 18.075 19.000 0.064 0.000 0.810 37 A HN 0.509 nan 8.150 nan 0.000 0.445 38 A N -0.244 122.651 122.820 0.124 0.000 1.897 38 A HA 0.045 4.378 4.320 0.023 0.000 0.215 38 A C 2.122 179.912 177.584 0.343 0.000 1.181 38 A CA 1.349 53.483 52.037 0.161 0.000 0.620 38 A CB -0.548 18.547 19.000 0.157 0.000 0.821 38 A HN 0.443 nan 8.150 nan 0.000 0.443 39 L N -0.321 121.104 121.223 0.337 0.000 2.083 39 L HA -0.186 4.167 4.340 0.023 0.000 0.209 39 L C 1.992 178.994 176.870 0.219 0.000 1.083 39 L CA 1.307 56.324 54.840 0.295 0.000 0.752 39 L CB -0.642 41.474 42.059 0.095 0.000 0.899 39 L HN 0.269 nan 8.230 nan 0.000 0.433 40 D N -0.285 120.216 120.400 0.169 0.000 2.158 40 D HA -0.213 4.441 4.640 0.023 0.000 0.197 40 D C 1.132 177.512 176.300 0.134 0.000 0.995 40 D CA 1.450 55.526 54.000 0.127 0.000 0.846 40 D CB -0.134 40.730 40.800 0.106 0.000 0.941 40 D HN 0.240 nan 8.370 nan 0.000 0.456 41 D N -1.086 119.410 120.400 0.159 0.000 2.788 41 D HA -0.015 4.638 4.640 0.023 0.000 0.289 41 D C 1.026 177.418 176.300 0.154 0.000 1.340 41 D CA -0.519 53.570 54.000 0.149 0.000 0.831 41 D CB -0.375 40.493 40.800 0.113 0.000 1.103 41 D HN 0.137 nan 8.370 nan 0.000 0.476 42 W N 1.176 122.477 121.300 0.002 0.000 2.342 42 W HA -0.215 4.459 4.660 0.024 0.000 0.297 42 W C 1.433 177.918 176.519 -0.057 0.000 1.213 42 W CA 1.701 59.032 57.345 -0.022 0.000 1.251 42 W CB -0.086 29.356 29.460 -0.029 0.000 1.136 42 W HN 0.237 nan 8.180 nan 0.000 0.526 43 A N -0.484 122.349 122.820 0.023 0.000 2.076 43 A HA -0.228 4.105 4.320 0.023 0.000 0.220 43 A C 1.385 178.726 177.584 -0.404 0.000 1.160 43 A CA 2.044 53.968 52.037 -0.188 0.000 0.653 43 A CB -0.940 17.908 19.000 -0.254 0.000 0.801 43 A HN 0.573 nan 8.150 nan 0.000 0.455 44 H N -2.329 116.677 119.070 -0.108 0.000 2.545 44 H HA 0.396 4.966 4.556 0.023 0.000 0.283 44 H C 2.365 177.562 175.328 -0.218 0.000 0.997 44 H CA 0.589 56.559 56.048 -0.130 0.000 1.269 44 H CB 0.188 29.904 29.762 -0.078 0.000 1.451 44 H HN 0.455 nan 8.280 nan 0.000 0.508 45 A N 0.715 123.433 122.820 -0.170 0.000 1.898 45 A HA 0.011 4.345 4.320 0.023 0.000 0.214 45 A C 2.509 179.757 177.584 -0.561 0.000 1.183 45 A CA 1.263 53.124 52.037 -0.292 0.000 0.622 45 A CB -1.158 17.709 19.000 -0.221 0.000 0.824 45 A HN 0.455 nan 8.150 nan 0.000 0.444 46 G N 0.643 108.829 108.800 -1.025 0.000 2.553 46 G HA2 -0.228 3.746 3.960 0.023 0.000 0.218 46 G HA3 -0.228 3.746 3.960 0.023 0.000 0.218 46 G C -0.276 174.264 174.900 -0.600 0.000 1.195 46 G CA 1.458 45.733 45.100 -1.376 0.000 0.779 46 G HN 0.499 nan 8.290 nan 0.000 0.577 47 P HA -0.013 nan 4.420 nan 0.000 0.218 47 P C 1.899 179.095 177.300 -0.173 0.000 1.149 47 P CA 0.937 63.913 63.100 -0.207 0.000 0.817 47 P CB -0.019 31.595 31.700 -0.144 0.000 0.785 48 R N -0.750 119.631 120.500 -0.198 0.000 2.073 48 R HA 0.023 4.376 4.340 0.023 0.000 0.229 48 R C 2.313 178.518 176.300 -0.158 0.000 1.120 48 R CA 0.987 56.995 56.100 -0.153 0.000 0.967 48 R CB -1.011 29.191 30.300 -0.164 0.000 0.862 48 R HN 0.232 nan 8.270 nan 0.000 0.436 49 L N 0.884 121.975 121.223 -0.220 0.000 2.083 49 L HA -0.170 4.184 4.340 0.023 0.000 0.209 49 L C 2.203 178.998 176.870 -0.124 0.000 1.083 49 L CA 1.386 56.118 54.840 -0.180 0.000 0.752 49 L CB -0.403 41.515 42.059 -0.234 0.000 0.899 49 L HN 0.249 nan 8.230 nan 0.000 0.433 50 E N 0.020 120.140 120.200 -0.133 0.000 2.077 50 E HA -0.229 4.135 4.350 0.023 0.000 0.193 50 E C 2.325 178.889 176.600 -0.060 0.000 0.989 50 E CA 0.990 57.341 56.400 -0.082 0.000 0.800 50 E CB -0.080 29.575 29.700 -0.074 0.000 0.746 50 E HN 0.430 nan 8.360 nan 0.000 0.452 51 R N 0.407 120.870 120.500 -0.061 0.000 2.096 51 R HA -0.113 4.241 4.340 0.023 0.000 0.235 51 R C 2.414 178.699 176.300 -0.026 0.000 1.127 51 R CA 0.946 57.023 56.100 -0.038 0.000 0.968 51 R CB -0.234 30.047 30.300 -0.031 0.000 0.861 51 R HN 0.045 nan 8.270 nan 0.000 0.440 52 V N 0.760 120.657 119.914 -0.028 0.000 2.358 52 V HA -0.228 3.906 4.120 0.023 0.000 0.246 52 V C 2.399 178.477 176.094 -0.026 0.000 1.047 52 V CA 1.934 64.226 62.300 -0.013 0.000 1.035 52 V CB -0.615 31.204 31.823 -0.006 0.000 0.658 52 V HN 0.411 nan 8.190 nan 0.000 0.452 53 A N -0.529 122.267 122.820 -0.040 0.000 1.908 53 A HA -0.295 4.039 4.320 0.023 0.000 0.218 53 A C 2.264 179.824 177.584 -0.041 0.000 1.181 53 A CA 2.113 54.122 52.037 -0.047 0.000 0.627 53 A CB -0.548 18.421 19.000 -0.052 0.000 0.818 53 A HN 0.617 nan 8.150 nan 0.000 0.445 54 E N -0.741 119.438 120.200 -0.035 0.000 2.077 54 E HA -0.139 4.225 4.350 0.023 0.000 0.193 54 E C 2.036 178.620 176.600 -0.026 0.000 0.989 54 E CA 1.035 57.417 56.400 -0.030 0.000 0.800 54 E CB -0.375 29.309 29.700 -0.027 0.000 0.746 54 E HN 0.548 nan 8.360 nan 0.000 0.452 55 G N 0.812 109.599 108.800 -0.022 0.000 2.422 55 G HA2 -0.193 3.781 3.960 0.023 0.000 0.218 55 G HA3 -0.193 3.781 3.960 0.023 0.000 0.218 55 G C 1.550 176.438 174.900 -0.020 0.000 1.140 55 G CA 0.448 45.537 45.100 -0.017 0.000 0.775 55 G HN 0.220 nan 8.290 nan 0.000 0.545 56 I N 0.540 121.095 120.570 -0.025 0.000 2.315 56 I HA -0.131 4.053 4.170 0.023 0.000 0.248 56 I C 2.644 178.741 176.117 -0.032 0.000 1.117 56 I CA 1.536 62.819 61.300 -0.029 0.000 1.404 56 I CB -0.111 37.865 38.000 -0.040 0.000 1.071 56 I HN 0.305 nan 8.210 nan 0.000 0.419 57 E N 1.072 121.251 120.200 -0.036 0.000 2.072 57 E HA -0.233 4.131 4.350 0.023 0.000 0.191 57 E C 2.023 178.606 176.600 -0.029 0.000 0.985 57 E CA 2.174 58.552 56.400 -0.037 0.000 0.801 57 E CB -0.045 29.631 29.700 -0.039 0.000 0.750 57 E HN 0.499 nan 8.360 nan 0.000 0.452 58 T N -3.916 110.624 114.554 -0.024 0.000 3.067 58 T HA 0.260 4.624 4.350 0.023 0.000 0.261 58 T C 1.588 176.278 174.700 -0.016 0.000 1.110 58 T CA 0.685 62.773 62.100 -0.019 0.000 1.113 58 T CB 0.323 69.181 68.868 -0.017 0.000 0.917 58 T HN 0.433 nan 8.240 nan 0.000 0.499 59 G N 0.506 109.296 108.800 -0.017 0.000 2.195 59 G HA2 -0.182 3.792 3.960 0.023 0.000 0.224 59 G HA3 -0.182 3.792 3.960 0.023 0.000 0.224 59 G C 1.231 176.124 174.900 -0.012 0.000 0.990 59 G CA 0.332 45.424 45.100 -0.013 0.000 0.639 59 G HN 1.004 nan 8.290 nan 0.000 0.514 60 A N -0.144 122.669 122.820 -0.013 0.000 1.902 60 A HA 0.241 4.575 4.320 0.023 0.000 0.217 60 A C 1.466 179.042 177.584 -0.012 0.000 1.181 60 A CA 2.330 54.359 52.037 -0.012 0.000 0.623 60 A CB -0.214 18.779 19.000 -0.012 0.000 0.818 60 A HN 0.994 nan 8.150 nan 0.000 0.443 61 Q N 1.225 121.018 119.800 -0.011 0.000 2.293 61 Q HA 0.298 4.652 4.340 0.023 0.000 0.263 61 Q C -2.496 173.500 176.000 -0.008 0.000 1.002 61 Q CA -2.474 53.324 55.803 -0.009 0.000 0.910 61 Q CB 0.531 29.266 28.738 -0.006 0.000 1.185 61 Q HN 0.284 nan 8.270 nan 0.000 0.401 62 P HA -0.004 nan 4.420 nan 0.000 0.265 62 P C -0.791 176.511 177.300 0.004 0.000 1.193 62 P CA 0.145 63.243 63.100 -0.003 0.000 0.765 62 P CB 0.735 32.431 31.700 -0.006 0.000 0.823 66 F N 4.092 123.903 119.950 -0.231 0.000 2.411 66 F HA 0.446 4.987 4.527 0.023 0.000 0.355 66 F C -0.793 174.843 175.800 -0.275 0.000 1.117 66 F CA -0.227 57.677 58.000 -0.159 0.000 1.139 66 F CB 0.689 39.644 39.000 -0.074 0.000 1.120 66 F HN 0.572 nan 8.300 nan 0.000 0.493 67 H N 4.786 123.569 119.070 -0.479 0.000 2.595 67 H HA 0.222 4.792 4.556 0.023 0.000 0.313 67 H C 0.795 175.754 175.328 -0.615 0.000 1.023 67 H CA -0.382 55.442 56.048 -0.374 0.000 1.218 67 H CB 1.149 30.821 29.762 -0.149 0.000 1.403 67 H HN 0.702 nan 8.280 nan 0.000 0.477 68 E N 1.709 121.660 120.200 -0.415 0.000 2.204 68 E HA -0.183 4.180 4.350 0.023 0.000 0.195 68 E C 1.013 177.484 176.600 -0.215 0.000 0.990 68 E CA 0.643 56.827 56.400 -0.360 0.000 0.821 68 E CB 0.136 29.738 29.700 -0.163 0.000 0.750 68 E HN 0.693 nan 8.360 nan 0.000 0.477 69 H N 0.179 119.188 119.070 -0.101 0.000 2.521 69 H HA -0.056 4.514 4.556 0.023 0.000 0.286 69 H C 0.756 176.044 175.328 -0.067 0.000 1.034 69 H CA 0.949 56.962 56.048 -0.060 0.000 1.278 69 H CB 0.343 30.080 29.762 -0.042 0.000 1.386 69 H HN 0.159 nan 8.280 nan 0.000 0.567 70 D N -0.001 120.402 120.400 0.006 0.000 2.369 70 D HA 0.147 4.800 4.640 0.023 0.000 0.211 70 D C 0.671 176.954 176.300 -0.028 0.000 1.077 70 D CA 0.010 54.001 54.000 -0.014 0.000 0.842 70 D CB 0.384 41.175 40.800 -0.016 0.000 0.947 70 D HN 0.172 nan 8.370 nan 0.000 0.509 71 A N 0.736 123.517 122.820 -0.064 0.000 2.363 71 A HA 0.655 4.989 4.320 0.023 0.000 0.270 71 A C 0.632 178.230 177.584 0.024 0.000 1.121 71 A CA -0.356 51.677 52.037 -0.006 0.000 0.800 71 A CB 0.656 19.659 19.000 0.006 0.000 1.052 71 A HN 0.144 nan 8.150 nan 0.000 0.493 72 A N 1.956 124.806 122.820 0.049 0.000 2.250 72 A HA 0.627 4.961 4.320 0.023 0.000 0.283 72 A C 0.874 178.495 177.584 0.063 0.000 1.206 72 A CA -0.190 51.878 52.037 0.052 0.000 0.840 72 A CB -0.204 18.827 19.000 0.052 0.000 1.220 72 A HN 0.901 nan 8.150 nan 0.000 0.505 73 S N 0.654 116.400 115.700 0.076 0.000 2.579 73 S HA 0.234 4.718 4.470 0.023 0.000 0.275 73 S C -1.683 172.927 174.600 0.017 0.000 1.345 73 S CA -0.515 57.726 58.200 0.068 0.000 1.031 73 S CB 0.608 63.882 63.200 0.124 0.000 0.892 73 S HN 0.483 nan 8.310 nan 0.000 0.529 74 P HA -0.016 nan 4.420 nan 0.000 0.216 74 P C -0.261 176.999 177.300 -0.067 0.000 1.150 74 P CA 1.091 64.164 63.100 -0.045 0.000 0.837 74 P CB 0.130 31.780 31.700 -0.084 0.000 0.786 75 L N -0.466 120.677 121.223 -0.134 0.000 2.301 75 L HA 0.292 4.646 4.340 0.023 0.000 0.278 75 L C -1.643 175.261 176.870 0.056 0.000 1.022 75 L CA -1.917 52.880 54.840 -0.073 0.000 0.854 75 L CB 1.686 43.672 42.059 -0.122 0.000 1.226 75 L HN -0.118 nan 8.230 nan 0.000 0.429 76 P HA -0.108 nan 4.420 nan 0.000 0.218 76 P C -0.472 176.853 177.300 0.041 0.000 1.149 76 P CA 1.178 64.332 63.100 0.091 0.000 0.817 76 P CB 0.229 31.946 31.700 0.027 0.000 0.785 77 R N -1.269 119.190 120.500 -0.068 0.000 2.673 77 R HA 0.827 5.181 4.340 0.023 0.000 0.281 77 R C -1.185 174.964 176.300 -0.252 0.000 0.991 77 R CA -0.950 55.014 56.100 -0.227 0.000 0.896 77 R CB 1.651 31.807 30.300 -0.240 0.000 1.201 77 R HN -0.174 nan 8.270 nan 0.000 0.457 78 A N 1.470 124.121 122.820 -0.281 0.000 2.469 78 A HA 0.655 4.989 4.320 0.023 0.000 0.299 78 A C -0.720 176.694 177.584 -0.283 0.000 1.098 78 A CA -0.884 51.007 52.037 -0.243 0.000 0.737 78 A CB 0.626 19.660 19.000 0.057 0.000 1.312 78 A HN 0.680 nan 8.150 nan 0.000 0.414 79 F N -0.298 119.679 119.950 0.044 0.000 2.615 79 F HA 0.247 4.788 4.527 0.023 0.000 0.297 79 F C 1.120 176.960 175.800 0.067 0.000 1.124 79 F CA 1.201 59.225 58.000 0.040 0.000 1.451 79 F CB 0.308 39.325 39.000 0.028 0.000 1.103 79 F HN 0.646 nan 8.300 nan 0.000 0.569 80 Q N -0.572 119.370 119.800 0.236 0.000 2.352 80 Q HA 0.171 4.525 4.340 0.023 0.000 0.270 80 Q C -2.006 174.190 176.000 0.327 0.000 1.006 80 Q CA -0.616 55.323 55.803 0.227 0.000 0.880 80 Q CB 1.811 30.650 28.738 0.169 0.000 1.392 80 Q HN 0.303 nan 8.270 nan 0.000 0.401 81 W N 4.453 125.814 121.300 0.103 0.000 2.687 81 W HA 0.799 5.474 4.660 0.025 0.000 0.328 81 W C -2.188 174.336 176.519 0.008 0.000 1.012 81 W CA -0.512 56.906 57.345 0.122 0.000 1.262 81 W CB 1.254 30.901 29.460 0.312 0.000 1.331 81 W HN 0.793 nan 8.180 nan 0.000 0.433 82 A N 4.447 127.041 122.820 -0.376 0.000 2.343 82 A HA 0.460 4.793 4.320 0.023 0.000 0.308 82 A C -1.750 175.293 177.584 -0.902 0.000 1.092 82 A CA -0.468 51.195 52.037 -0.623 0.000 0.751 82 A CB 1.747 20.596 19.000 -0.253 0.000 1.203 82 A HN 0.572 nan 8.150 nan 0.000 0.452 83 D N 1.948 121.630 120.400 -1.196 0.000 2.425 83 D HA 0.556 5.210 4.640 0.023 0.000 0.240 83 D C 0.678 176.707 176.300 -0.451 0.000 1.080 83 D CA 0.379 53.789 54.000 -0.983 0.000 0.836 83 D CB 1.394 41.419 40.800 -1.290 0.000 1.125 83 D HN 0.664 nan 8.370 nan 0.000 0.525 84 G N 1.135 109.808 108.800 -0.213 0.000 2.535 84 G HA2 0.408 4.382 3.960 0.023 0.000 0.282 84 G HA3 0.408 4.382 3.960 0.023 0.000 0.282 84 G C -0.335 174.569 174.900 0.006 0.000 1.350 84 G CA -0.575 44.465 45.100 -0.099 0.000 1.039 84 G HN 0.407 nan 8.290 nan 0.000 0.509 85 S N -0.647 115.080 115.700 0.044 0.000 2.359 85 S HA 0.416 4.900 4.470 0.023 0.000 0.148 85 S C 1.006 175.701 174.600 0.158 0.000 1.610 85 S CA 0.115 58.389 58.200 0.124 0.000 1.274 85 S CB 0.761 64.056 63.200 0.157 0.000 1.380 85 S HN 0.892 nan 8.310 nan 0.000 0.380 86 A N 0.566 123.450 122.820 0.107 0.000 2.119 86 A HA 0.120 4.453 4.320 0.023 0.000 0.217 86 A C 0.232 177.727 177.584 -0.150 0.000 1.153 86 A CA 0.873 52.927 52.037 0.028 0.000 0.692 86 A CB -0.345 18.528 19.000 -0.212 0.000 0.799 86 A HN 0.665 nan 8.150 nan 0.000 0.458 87 Y N -0.137 120.193 120.300 0.049 0.000 2.821 87 Y HA 0.287 4.851 4.550 0.022 0.000 0.331 87 Y C 1.261 177.219 175.900 0.096 0.000 1.251 87 Y CA -0.549 57.587 58.100 0.060 0.000 1.494 87 Y CB 0.146 38.641 38.460 0.059 0.000 1.493 87 Y HN -0.017 nan 8.280 nan 0.000 0.496 88 V N 0.812 120.803 119.914 0.130 0.000 2.688 88 V HA -0.360 3.774 4.120 0.023 0.000 0.256 88 V C 2.250 178.359 176.094 0.024 0.000 1.084 88 V CA 2.084 64.375 62.300 -0.014 0.000 1.103 88 V CB -0.491 31.113 31.823 -0.365 0.000 0.688 88 V HN 0.730 nan 8.190 nan 0.000 0.480 89 N N 0.845 119.680 118.700 0.224 0.000 2.091 89 N HA -0.291 4.463 4.740 0.023 0.000 0.193 89 N C 1.802 177.416 175.510 0.173 0.000 1.021 89 N CA 2.390 55.589 53.050 0.248 0.000 0.862 89 N CB -0.388 38.258 38.487 0.264 0.000 1.018 89 N HN 0.722 nan 8.380 nan 0.000 0.429 90 H N -0.792 118.348 119.070 0.117 0.000 2.321 90 H HA -0.009 4.562 4.556 0.024 0.000 0.300 90 H C 1.864 177.218 175.328 0.043 0.000 1.087 90 H CA 2.139 58.238 56.048 0.085 0.000 1.319 90 H CB -0.279 29.543 29.762 0.100 0.000 1.379 90 H HN 0.095 nan 8.280 nan 0.000 0.501 91 V N 0.856 120.827 119.914 0.095 0.000 2.332 91 V HA -0.254 3.880 4.120 0.023 0.000 0.248 91 V C 2.394 178.405 176.094 -0.138 0.000 1.055 91 V CA 2.255 64.550 62.300 -0.009 0.000 1.038 91 V CB -0.616 31.223 31.823 0.026 0.000 0.651 91 V HN 0.579 nan 8.190 nan 0.000 0.450 92 E N -0.186 119.935 120.200 -0.131 0.000 2.153 92 E HA -0.233 4.130 4.350 0.023 0.000 0.194 92 E C 2.092 178.637 176.600 -0.092 0.000 0.988 92 E CA 1.157 57.486 56.400 -0.118 0.000 0.811 92 E CB -0.007 29.692 29.700 -0.002 0.000 0.746 92 E HN 0.425 nan 8.360 nan 0.000 0.466 93 L N 0.086 121.248 121.223 -0.102 0.000 2.072 93 L HA -0.114 4.240 4.340 0.023 0.000 0.205 93 L C 2.365 179.145 176.870 -0.151 0.000 1.079 93 L CA 0.882 55.652 54.840 -0.116 0.000 0.752 93 L CB -0.761 41.219 42.059 -0.132 0.000 0.906 93 L HN 0.064 nan 8.230 nan 0.000 0.436 94 V N -0.420 119.367 119.914 -0.210 0.000 2.407 94 V HA -0.227 3.907 4.120 0.023 0.000 0.248 94 V C 2.749 178.780 176.094 -0.104 0.000 1.055 94 V CA 1.307 63.514 62.300 -0.155 0.000 1.049 94 V CB -0.445 31.291 31.823 -0.145 0.000 0.662 94 V HN 0.407 nan 8.190 nan 0.000 0.455 95 R N 0.027 120.453 120.500 -0.123 0.000 2.092 95 R HA -0.086 4.268 4.340 0.023 0.000 0.231 95 R C 2.242 178.489 176.300 -0.088 0.000 1.119 95 R CA 1.104 57.133 56.100 -0.120 0.000 0.970 95 R CB -0.580 29.610 30.300 -0.184 0.000 0.864 95 R HN 0.451 nan 8.270 nan 0.000 0.440 96 K N 0.558 120.910 120.400 -0.080 0.000 2.057 96 K HA -0.004 4.330 4.320 0.023 0.000 0.206 96 K C 1.909 178.480 176.600 -0.047 0.000 1.050 96 K CA 1.249 57.503 56.287 -0.055 0.000 0.935 96 K CB -0.052 32.423 32.500 -0.042 0.000 0.715 96 K HN 0.114 nan 8.250 nan 0.000 0.439 97 A N 1.300 124.088 122.820 -0.054 0.000 2.178 97 A HA -0.136 4.198 4.320 0.023 0.000 0.218 97 A C 1.791 179.355 177.584 -0.034 0.000 1.157 97 A CA 1.067 53.078 52.037 -0.044 0.000 0.689 97 A CB -0.227 18.743 19.000 -0.049 0.000 0.787 97 A HN 0.260 nan 8.150 nan 0.000 0.465 98 R N -2.145 118.331 120.500 -0.038 0.000 2.175 98 R HA 0.124 4.478 4.340 0.023 0.000 0.202 98 R C 0.048 176.330 176.300 -0.030 0.000 1.018 98 R CA 0.491 56.572 56.100 -0.031 0.000 1.029 98 R CB 0.091 30.370 30.300 -0.035 0.000 0.959 98 R HN 0.457 nan 8.270 nan 0.000 0.480 99 N N -0.683 117.996 118.700 -0.036 0.000 3.101 99 N HA -0.098 4.656 4.740 0.023 0.000 0.240 99 N C -1.163 174.327 175.510 -0.033 0.000 1.046 99 N CA 0.740 53.772 53.050 -0.030 0.000 0.894 99 N CB -0.892 37.583 38.487 -0.021 0.000 1.107 99 N HN 0.265 nan 8.380 nan 0.000 0.542 100 A N 0.494 123.286 122.820 -0.047 0.000 2.301 100 A HA 0.539 4.873 4.320 0.023 0.000 0.312 100 A C 0.823 178.366 177.584 -0.067 0.000 1.182 100 A CA -0.379 51.626 52.037 -0.054 0.000 0.826 100 A CB 1.116 20.078 19.000 -0.065 0.000 1.134 100 A HN 0.124 nan 8.150 nan 0.000 0.501 104 A N 0.850 123.817 122.820 0.245 0.000 2.234 104 A HA -0.036 4.298 4.320 0.023 0.000 0.216 104 A C 1.778 179.592 177.584 0.382 0.000 1.167 104 A CA 1.861 54.129 52.037 0.385 0.000 0.698 104 A CB -0.639 18.539 19.000 0.296 0.000 0.779 104 A HN 0.663 nan 8.150 nan 0.000 0.475 105 S N -1.347 114.528 115.700 0.292 0.000 2.481 105 S HA -0.035 4.448 4.470 0.023 0.000 0.231 105 S C 1.298 175.985 174.600 0.145 0.000 0.996 105 S CA 0.648 58.968 58.200 0.200 0.000 0.942 105 S CB -0.708 62.559 63.200 0.112 0.000 0.768 105 S HN 0.366 nan 8.310 nan 0.000 0.520 106 F N 0.494 120.398 119.950 -0.077 0.000 2.699 106 F HA 0.228 4.767 4.527 0.021 0.000 0.298 106 F C 1.261 176.946 175.800 -0.191 0.000 1.154 106 F CA -0.171 57.718 58.000 -0.186 0.000 1.457 106 F CB -0.641 38.139 39.000 -0.366 0.000 1.106 106 F HN 0.280 nan 8.300 nan 0.000 0.585 107 W N -0.754 120.695 121.300 0.248 0.000 3.290 107 W HA 0.076 4.739 4.660 0.005 0.000 0.287 107 W C 1.715 178.307 176.519 0.122 0.000 1.288 107 W CA 0.799 58.200 57.345 0.094 0.000 1.725 107 W CB -0.072 29.411 29.460 0.037 0.000 1.103 107 W HN -0.038 nan 8.180 nan 0.000 0.670 108 T N -5.605 109.209 114.554 0.434 0.000 3.009 108 T HA 0.102 4.466 4.350 0.023 0.000 0.267 108 T C -0.322 174.561 174.700 0.305 0.000 0.942 108 T CA -0.158 62.175 62.100 0.388 0.000 0.883 108 T CB 0.244 69.251 68.868 0.231 0.000 1.192 108 T HN -0.279 nan 8.240 nan 0.000 0.524 109 D N 3.063 123.577 120.400 0.189 0.000 2.471 109 D HA 0.496 5.150 4.640 0.023 0.000 0.245 109 D C -2.960 173.114 176.300 -0.376 0.000 1.116 109 D CA -2.105 51.825 54.000 -0.117 0.000 0.853 109 D CB 2.228 42.941 40.800 -0.145 0.000 1.123 109 D HN 0.057 nan 8.370 nan 0.000 0.540 110 P HA 0.167 nan 4.420 nan 0.000 0.271 110 P C -0.249 176.617 177.300 -0.724 0.000 1.216 110 P CA -0.195 62.228 63.100 -1.128 0.000 0.771 110 P CB 0.695 31.502 31.700 -1.487 0.000 0.864 111 L N 4.100 125.104 121.223 -0.365 0.000 2.395 111 L HA 0.513 4.867 4.340 0.023 0.000 0.269 111 L C 0.592 177.359 176.870 -0.172 0.000 1.133 111 L CA -0.136 54.590 54.840 -0.189 0.000 0.812 111 L CB 0.393 42.455 42.059 0.006 0.000 1.125 111 L HN 0.368 nan 8.230 nan 0.000 0.452 112 I N 1.695 122.235 120.570 -0.050 0.000 2.908 112 I HA 0.386 4.570 4.170 0.023 0.000 0.300 112 I C -1.776 174.414 176.117 0.122 0.000 1.385 112 I CA -0.582 60.705 61.300 -0.022 0.000 1.004 112 I CB 2.516 40.482 38.000 -0.058 0.000 1.309 112 I HN 0.622 nan 8.210 nan 0.000 0.449 113 Y N 3.535 123.808 120.300 -0.046 0.000 2.571 113 Y HA 0.657 5.221 4.550 0.022 0.000 0.341 113 Y C -1.283 174.571 175.900 -0.076 0.000 1.076 113 Y CA -1.077 57.031 58.100 0.014 0.000 1.029 113 Y CB 1.192 39.765 38.460 0.187 0.000 1.308 113 Y HN 0.538 nan 8.280 nan 0.000 0.461 114 Q N 2.033 121.891 119.800 0.096 0.000 2.279 114 Q HA 0.629 4.983 4.340 0.023 0.000 0.256 114 Q C -0.291 175.766 176.000 0.094 0.000 0.937 114 Q CA 0.144 55.945 55.803 -0.003 0.000 0.933 114 Q CB 1.299 30.093 28.738 0.093 0.000 1.189 114 Q HN 1.027 nan 8.270 nan 0.000 0.417 115 G N 1.527 110.273 108.800 -0.090 0.000 2.537 115 G HA2 0.613 4.587 3.960 0.023 0.000 0.323 115 G HA3 0.613 4.587 3.960 0.023 0.000 0.323 115 G C -0.643 174.461 174.900 0.340 0.000 1.207 115 G CA -0.696 44.502 45.100 0.163 0.000 0.976 115 G HN 0.740 nan 8.290 nan 0.000 0.487 116 G N -0.855 108.142 108.800 0.327 0.000 2.361 116 G HA2 0.401 4.375 3.960 0.023 0.000 0.260 116 G HA3 0.401 4.375 3.960 0.023 0.000 0.260 116 G C 0.852 175.824 174.900 0.119 0.000 1.261 116 G CA 0.568 45.740 45.100 0.121 0.000 0.897 116 G HN 1.188 nan 8.290 nan 0.000 0.499 117 S N 0.145 115.796 115.700 -0.083 0.000 2.666 117 S HA 0.055 4.539 4.470 0.023 0.000 0.239 117 S C 0.947 175.103 174.600 -0.740 0.000 1.031 117 S CA 0.393 58.371 58.200 -0.370 0.000 1.015 117 S CB 0.527 63.764 63.200 0.061 0.000 0.981 117 S HN 0.614 nan 8.310 nan 0.000 0.547 118 D N 0.967 121.062 120.400 -0.507 0.000 2.369 118 D HA 0.158 4.812 4.640 0.023 0.000 0.211 118 D C 0.102 176.184 176.300 -0.363 0.000 1.077 118 D CA -0.068 53.713 54.000 -0.366 0.000 0.842 118 D CB 0.128 40.822 40.800 -0.177 0.000 0.947 118 D HN 0.286 nan 8.370 nan 0.000 0.509 119 S N 0.122 115.530 115.700 -0.487 0.000 2.686 119 S HA 0.207 4.690 4.470 0.023 0.000 0.223 119 S C -0.597 173.896 174.600 -0.179 0.000 0.885 119 S CA -0.702 57.342 58.200 -0.261 0.000 1.115 119 S CB -0.384 62.721 63.200 -0.158 0.000 1.459 119 S HN 0.009 nan 8.310 nan 0.000 0.444 120 F N 2.106 122.029 119.950 -0.044 0.000 2.518 120 F HA 0.284 4.825 4.527 0.023 0.000 0.359 120 F C 0.866 176.646 175.800 -0.034 0.000 1.118 120 F CA -0.964 57.014 58.000 -0.037 0.000 1.287 120 F CB 0.147 39.163 39.000 0.026 0.000 1.132 120 F HN 0.154 nan 8.300 nan 0.000 0.587 121 L N 2.422 123.743 121.223 0.163 0.000 2.452 121 L HA 0.364 4.718 4.340 0.023 0.000 0.267 121 L C 1.076 177.983 176.870 0.062 0.000 1.188 121 L CA -0.471 54.410 54.840 0.068 0.000 0.821 121 L CB -0.059 42.010 42.059 0.017 0.000 1.102 121 L HN 0.743 nan 8.230 nan 0.000 0.470 122 G N 1.009 109.832 108.800 0.039 0.000 2.539 122 G HA2 0.260 4.234 3.960 0.023 0.000 0.258 122 G HA3 0.260 4.234 3.960 0.023 0.000 0.258 122 G C -1.882 173.012 174.900 -0.010 0.000 1.202 122 G CA -0.982 44.133 45.100 0.024 0.000 0.851 122 G HN 0.460 nan 8.290 nan 0.000 0.556 123 P HA -0.133 nan 4.420 nan 0.000 0.216 123 P C 1.659 178.913 177.300 -0.076 0.000 1.154 123 P CA 1.080 64.150 63.100 -0.050 0.000 0.865 123 P CB 0.261 31.939 31.700 -0.037 0.000 0.789 124 R N -1.411 119.031 120.500 -0.096 0.000 2.334 124 R HA 0.155 4.509 4.340 0.023 0.000 0.216 124 R C -0.080 176.206 176.300 -0.024 0.000 0.905 124 R CA -0.074 55.959 56.100 -0.113 0.000 1.064 124 R CB -0.976 29.153 30.300 -0.285 0.000 1.046 124 R HN 0.263 nan 8.270 nan 0.000 0.508 125 D N 3.201 123.596 120.400 -0.008 0.000 2.472 125 D HA 0.047 4.701 4.640 0.023 0.000 0.237 125 D C -2.077 174.231 176.300 0.014 0.000 1.141 125 D CA -1.143 52.865 54.000 0.014 0.000 0.875 125 D CB 0.447 41.257 40.800 0.016 0.000 1.192 125 D HN 0.014 nan 8.370 nan 0.000 0.450 126 P HA 0.118 nan 4.420 nan 0.000 0.272 126 P C -0.077 177.244 177.300 0.035 0.000 1.223 126 P CA -0.187 62.933 63.100 0.034 0.000 0.784 126 P CB 0.666 32.390 31.700 0.041 0.000 0.923 127 I N 2.796 123.393 120.570 0.044 0.000 2.294 127 I HA 0.152 4.336 4.170 0.023 0.000 0.295 127 I C 0.791 176.965 176.117 0.095 0.000 1.098 127 I CA -0.177 61.154 61.300 0.053 0.000 1.277 127 I CB -0.226 37.801 38.000 0.045 0.000 1.434 127 I HN 0.104 nan 8.210 nan 0.000 0.498 131 D N 0.388 120.402 120.400 -0.643 0.000 2.764 131 D HA 0.354 5.007 4.640 0.023 0.000 0.227 131 D C -1.064 174.820 176.300 -0.693 0.000 1.347 131 D CA 0.261 53.776 54.000 -0.808 0.000 0.953 131 D CB 1.566 41.423 40.800 -1.573 0.000 1.476 131 D HN 0.164 nan 8.370 nan 0.000 0.585 132 D N 1.805 121.844 120.400 -0.601 0.000 2.336 132 D HA 0.070 4.724 4.640 0.023 0.000 0.229 132 D C 0.993 177.093 176.300 -0.333 0.000 1.061 132 D CA -0.144 53.491 54.000 -0.608 0.000 0.875 132 D CB 0.040 40.145 40.800 -1.159 0.000 0.904 132 D HN 0.222 nan 8.370 nan 0.000 0.525 133 A N -0.341 122.290 122.820 -0.315 0.000 2.337 133 A HA 0.125 4.459 4.320 0.023 0.000 0.227 133 A C 0.676 178.284 177.584 0.040 0.000 1.259 133 A CA -0.480 51.482 52.037 -0.125 0.000 0.870 133 A CB -0.697 18.235 19.000 -0.114 0.000 0.927 133 A HN 0.209 nan 8.150 nan 0.000 0.497 134 W N -0.259 121.011 121.300 -0.050 0.000 3.353 134 W HA 0.330 5.003 4.660 0.023 0.000 0.304 134 W C 1.265 177.706 176.519 -0.130 0.000 1.273 134 W CA 0.000 57.310 57.345 -0.058 0.000 1.773 134 W CB -0.700 28.733 29.460 -0.044 0.000 1.095 134 W HN 0.619 nan 8.180 nan 0.000 0.676 135 G N 1.925 110.754 108.800 0.048 0.000 2.353 135 G HA2 -0.300 3.674 3.960 0.023 0.000 0.294 135 G HA3 -0.300 3.674 3.960 0.023 0.000 0.294 135 G C -0.025 174.592 174.900 -0.472 0.000 1.077 135 G CA -0.528 44.403 45.100 -0.283 0.000 1.098 135 G HN 0.179 nan 8.290 nan 0.000 0.511 136 I N 0.630 121.099 120.570 -0.169 0.000 2.662 136 I HA 0.235 4.419 4.170 0.023 0.000 0.285 136 I C 0.617 176.644 176.117 -0.149 0.000 1.161 136 I CA 0.284 61.516 61.300 -0.114 0.000 1.415 136 I CB 0.597 38.583 38.000 -0.024 0.000 1.385 136 I HN 0.280 nan 8.210 nan 0.000 0.552 140 G N 3.282 112.066 108.800 -0.026 0.000 2.361 140 G HA2 0.414 4.388 3.960 0.023 0.000 0.260 140 G HA3 0.414 4.388 3.960 0.023 0.000 0.260 140 G C -0.285 174.595 174.900 -0.033 0.000 1.261 140 G CA 0.158 45.239 45.100 -0.032 0.000 0.897 140 G HN 0.453 nan 8.290 nan 0.000 0.499 141 E N 0.435 120.623 120.200 -0.019 0.000 2.460 141 E HA 0.657 5.021 4.350 0.023 0.000 0.277 141 E C -0.615 176.027 176.600 0.070 0.000 1.010 141 E CA -1.144 55.285 56.400 0.048 0.000 0.838 141 E CB 1.778 31.548 29.700 0.116 0.000 1.448 141 E HN 0.642 nan 8.360 nan 0.000 0.462 142 A N 0.349 123.289 122.820 0.199 0.000 2.330 142 A HA 0.907 5.241 4.320 0.023 0.000 0.329 142 A C -1.028 176.790 177.584 0.390 0.000 1.135 142 A CA -0.136 52.032 52.037 0.217 0.000 0.817 142 A CB 1.437 20.638 19.000 0.335 0.000 1.269 142 A HN 0.601 nan 8.150 nan 0.000 0.469 143 A N -0.073 122.853 122.820 0.178 0.000 2.527 143 A HA 0.806 5.140 4.320 0.023 0.000 0.293 143 A C -0.600 176.830 177.584 -0.257 0.000 1.117 143 A CA -0.007 52.118 52.037 0.146 0.000 0.723 143 A CB 1.302 20.493 19.000 0.318 0.000 1.313 143 A HN 2.237 nan 8.150 nan 0.000 0.411 144 V N -1.057 118.649 119.914 -0.346 0.000 2.823 144 V HA 0.798 4.931 4.120 0.023 0.000 0.312 144 V C -0.635 175.323 176.094 -0.227 0.000 1.072 144 V CA -0.727 61.320 62.300 -0.421 0.000 0.937 144 V CB 1.424 32.871 31.823 -0.628 0.000 1.013 144 V HN 0.715 nan 8.190 nan 0.000 0.430 145 I N 4.339 124.760 120.570 -0.250 0.000 2.359 145 I HA 0.603 4.787 4.170 0.023 0.000 0.294 145 I C -0.040 175.948 176.117 -0.216 0.000 0.987 145 I CA -0.976 60.199 61.300 -0.209 0.000 1.225 145 I CB 1.854 39.708 38.000 -0.244 0.000 1.366 145 I HN 0.739 nan 8.210 nan 0.000 0.466 146 V N 1.834 121.661 119.914 -0.145 0.000 2.630 146 V HA 0.512 4.646 4.120 0.023 0.000 0.305 146 V C -0.128 175.884 176.094 -0.137 0.000 1.046 146 V CA -0.757 61.464 62.300 -0.132 0.000 0.934 146 V CB 1.888 33.676 31.823 -0.058 0.000 1.003 146 V HN 0.621 nan 8.190 nan 0.000 0.451 147 D N 1.233 121.539 120.400 -0.158 0.000 2.356 147 D HA 0.070 4.724 4.640 0.023 0.000 0.258 147 D C -0.135 176.136 176.300 -0.048 0.000 1.279 147 D CA -0.143 53.788 54.000 -0.114 0.000 1.016 147 D CB 0.696 41.424 40.800 -0.121 0.000 1.107 147 D HN 0.768 nan 8.370 nan 0.000 0.544 148 D N -0.090 120.297 120.400 -0.021 0.000 2.458 148 D HA 0.096 4.750 4.640 0.023 0.000 0.243 148 D C -0.447 175.847 176.300 -0.010 0.000 1.146 148 D CA 0.272 54.266 54.000 -0.010 0.000 0.877 148 D CB 1.082 41.880 40.800 -0.003 0.000 1.176 148 D HN -0.046 nan 8.370 nan 0.000 0.461 149 V N 5.062 124.972 119.914 -0.007 0.000 2.444 149 V HA 0.259 4.393 4.120 0.023 0.000 0.294 149 V C -1.829 174.262 176.094 -0.005 0.000 1.022 149 V CA -1.448 60.850 62.300 -0.003 0.000 0.850 149 V CB 2.043 33.867 31.823 0.001 0.000 0.992 149 V HN 0.450 nan 8.190 nan 0.000 0.426 153 A N 0.773 123.586 122.820 -0.012 0.000 2.492 153 A HA 0.640 4.974 4.320 0.023 0.000 0.236 153 A C 1.119 178.704 177.584 0.003 0.000 1.078 153 A CA 1.038 53.074 52.037 -0.002 0.000 0.773 153 A CB 0.125 19.127 19.000 0.003 0.000 1.023 153 A HN 1.284 nan 8.150 nan 0.000 0.504 154 T N -0.644 113.916 114.554 0.009 0.000 2.936 154 T HA 0.506 4.870 4.350 0.023 0.000 0.282 154 T C 1.197 175.911 174.700 0.024 0.000 1.003 154 T CA -0.547 61.561 62.100 0.014 0.000 1.005 154 T CB 0.607 69.483 68.868 0.013 0.000 1.097 154 T HN 0.391 nan 8.240 nan 0.000 0.532 155 L N 0.264 121.503 121.223 0.028 0.000 2.043 155 L HA -0.128 4.226 4.340 0.023 0.000 0.212 155 L C 2.420 179.314 176.870 0.040 0.000 1.075 155 L CA 1.610 56.472 54.840 0.038 0.000 0.752 155 L CB -0.575 41.507 42.059 0.037 0.000 0.891 155 L HN 0.709 nan 8.230 nan 0.000 0.432 156 D N -0.106 120.313 120.400 0.033 0.000 2.097 156 D HA -0.182 4.471 4.640 0.023 0.000 0.195 156 D C 2.127 178.448 176.300 0.035 0.000 0.989 156 D CA 1.276 55.296 54.000 0.033 0.000 0.827 156 D CB -0.125 40.691 40.800 0.026 0.000 0.966 156 D HN 0.406 nan 8.370 nan 0.000 0.456 157 E N 0.812 121.029 120.200 0.028 0.000 2.110 157 E HA -0.127 4.237 4.350 0.023 0.000 0.193 157 E C 2.113 178.732 176.600 0.031 0.000 0.988 157 E CA 0.976 57.392 56.400 0.025 0.000 0.804 157 E CB -0.076 29.635 29.700 0.017 0.000 0.745 157 E HN 0.191 nan 8.360 nan 0.000 0.458 158 A N 2.149 124.992 122.820 0.038 0.000 1.851 158 A HA -0.272 4.062 4.320 0.023 0.000 0.216 158 A C 2.133 179.758 177.584 0.070 0.000 1.195 158 A CA 1.771 53.839 52.037 0.052 0.000 0.622 158 A CB -0.488 18.548 19.000 0.061 0.000 0.831 158 A HN 0.056 nan 8.150 nan 0.000 0.444 159 K N -0.353 120.096 120.400 0.081 0.000 2.097 159 K HA -0.105 4.228 4.320 0.023 0.000 0.206 159 K C 2.072 178.729 176.600 0.095 0.000 1.049 159 K CA 1.283 57.636 56.287 0.110 0.000 0.933 159 K CB -0.328 32.232 32.500 0.100 0.000 0.717 159 K HN 0.387 nan 8.250 nan 0.000 0.442 160 A N 0.603 123.460 122.820 0.063 0.000 2.067 160 A HA -0.028 4.306 4.320 0.023 0.000 0.219 160 A C 2.042 179.638 177.584 0.020 0.000 1.158 160 A CA 1.582 53.648 52.037 0.047 0.000 0.661 160 A CB -0.349 18.674 19.000 0.038 0.000 0.801 160 A HN 0.433 nan 8.150 nan 0.000 0.452 161 A N -0.662 122.164 122.820 0.011 0.000 2.218 161 A HA 0.364 4.698 4.320 0.023 0.000 0.209 161 A C 0.803 178.341 177.584 -0.078 0.000 1.168 161 A CA -0.219 51.799 52.037 -0.032 0.000 0.804 161 A CB -0.309 18.680 19.000 -0.019 0.000 0.834 161 A HN 0.427 nan 8.150 nan 0.000 0.482 162 I N 0.776 121.321 120.570 -0.042 0.000 2.587 162 I HA 0.040 4.224 4.170 0.023 0.000 0.284 162 I C 1.335 177.328 176.117 -0.206 0.000 1.134 162 I CA -0.279 60.961 61.300 -0.100 0.000 1.410 162 I CB 0.676 38.680 38.000 0.006 0.000 1.392 162 I HN 0.230 nan 8.210 nan 0.000 0.545 163 R N 5.704 126.004 120.500 -0.334 0.000 2.191 163 R HA 0.455 4.808 4.340 0.023 0.000 0.196 163 R C -0.123 175.915 176.300 -0.437 0.000 0.991 163 R CA 0.513 56.313 56.100 -0.501 0.000 1.075 163 R CB 0.317 30.099 30.300 -0.865 0.000 1.040 163 R HN 0.478 nan 8.270 nan 0.000 0.526 164 L N 0.086 121.075 121.223 -0.390 0.000 2.415 164 L HA 0.521 4.875 4.340 0.023 0.000 0.256 164 L C -0.648 176.029 176.870 -0.321 0.000 1.010 164 L CA -0.958 53.694 54.840 -0.313 0.000 0.826 164 L CB 2.789 44.693 42.059 -0.259 0.000 1.405 164 L HN -0.327 nan 8.230 nan 0.000 0.410 168 V N 0.656 120.436 119.914 -0.223 0.000 3.087 168 V HA 0.619 4.753 4.120 0.023 0.000 0.306 168 V C -1.787 174.099 176.094 -0.346 0.000 1.187 168 V CA -0.327 61.681 62.300 -0.486 0.000 0.999 168 V CB 2.403 33.808 31.823 -0.697 0.000 1.049 168 V HN 0.825 nan 8.190 nan 0.000 0.431 169 N N 3.586 122.032 118.700 -0.424 0.000 2.558 169 N HA 0.299 5.053 4.740 0.023 0.000 0.242 169 N C -0.989 174.362 175.510 -0.265 0.000 0.979 169 N CA -0.257 52.639 53.050 -0.256 0.000 0.931 169 N CB 1.266 39.633 38.487 -0.200 0.000 1.122 169 N HN 0.752 nan 8.380 nan 0.000 0.508 170 D N 3.887 124.203 120.400 -0.140 0.000 2.470 170 D HA 0.060 4.714 4.640 0.023 0.000 0.226 170 D C -0.241 176.038 176.300 -0.035 0.000 1.196 170 D CA -0.246 53.736 54.000 -0.031 0.000 0.979 170 D CB 0.122 40.998 40.800 0.126 0.000 1.059 170 D HN 0.194 nan 8.370 nan 0.000 0.515 171 V N 2.902 122.782 119.914 -0.057 0.000 2.557 171 V HA 0.069 4.203 4.120 0.023 0.000 0.301 171 V C 0.703 176.769 176.094 -0.046 0.000 1.026 171 V CA 0.253 62.524 62.300 -0.049 0.000 1.137 171 V CB 0.662 32.462 31.823 -0.039 0.000 0.917 171 V HN 0.438 nan 8.190 nan 0.000 0.484 172 S N 5.442 121.099 115.700 -0.072 0.000 2.526 172 S HA 0.661 5.145 4.470 0.023 0.000 0.293 172 S C -0.542 173.986 174.600 -0.121 0.000 1.092 172 S CA -0.694 57.443 58.200 -0.104 0.000 0.980 172 S CB 1.628 64.753 63.200 -0.126 0.000 1.048 172 S HN 0.542 nan 8.310 nan 0.000 0.483 173 L N 3.822 124.979 121.223 -0.109 0.000 2.314 173 L HA 0.413 4.767 4.340 0.023 0.000 0.275 173 L C 1.547 178.327 176.870 -0.150 0.000 1.068 173 L CA -0.593 54.181 54.840 -0.109 0.000 0.894 173 L CB 0.341 42.354 42.059 -0.077 0.000 1.275 173 L HN 0.593 nan 8.230 nan 0.000 0.432 174 R N 2.045 122.369 120.500 -0.293 0.000 2.120 174 R HA -0.103 4.251 4.340 0.023 0.000 0.234 174 R C 2.065 178.300 176.300 -0.107 0.000 1.123 174 R CA 1.275 57.225 56.100 -0.250 0.000 0.975 174 R CB -0.296 29.694 30.300 -0.518 0.000 0.866 174 R HN 0.808 nan 8.270 nan 0.000 0.446 175 G N 1.430 110.179 108.800 -0.084 0.000 2.442 175 G HA2 -0.211 3.763 3.960 0.023 0.000 0.219 175 G HA3 -0.211 3.763 3.960 0.023 0.000 0.219 175 G C 1.453 176.355 174.900 0.003 0.000 1.141 175 G CA 0.506 45.624 45.100 0.030 0.000 0.763 175 G HN 0.224 nan 8.290 nan 0.000 0.554 176 L N -0.179 121.009 121.223 -0.057 0.000 2.477 176 L HA 0.297 4.651 4.340 0.023 0.000 0.220 176 L C 2.554 179.398 176.870 -0.044 0.000 1.106 176 L CA -0.218 54.567 54.840 -0.092 0.000 0.851 176 L CB -0.140 41.793 42.059 -0.211 0.000 0.994 176 L HN 0.147 nan 8.230 nan 0.000 0.462 177 I N 1.038 121.604 120.570 -0.007 0.000 2.127 177 I HA -0.202 3.981 4.170 0.023 0.000 0.241 177 I C -0.159 175.958 176.117 0.001 0.000 1.075 177 I CA 1.681 63.008 61.300 0.045 0.000 1.334 177 I CB -1.405 36.664 38.000 0.115 0.000 1.040 177 I HN 0.194 nan 8.210 nan 0.000 0.405 178 P HA -0.167 nan 4.420 nan 0.000 0.214 178 P C 1.608 178.890 177.300 -0.030 0.000 1.163 178 P CA 1.978 65.072 63.100 -0.009 0.000 0.889 178 P CB -0.312 31.392 31.700 0.008 0.000 0.790 179 G N -0.425 108.358 108.800 -0.028 0.000 2.418 179 G HA2 -0.292 3.682 3.960 0.023 0.000 0.217 179 G HA3 -0.292 3.682 3.960 0.023 0.000 0.217 179 G C 1.638 176.504 174.900 -0.057 0.000 1.158 179 G CA 0.902 45.979 45.100 -0.038 0.000 0.771 179 G HN 0.303 nan 8.290 nan 0.000 0.545 180 E N -0.055 120.107 120.200 -0.063 0.000 2.031 180 E HA -0.039 4.325 4.350 0.023 0.000 0.193 180 E C 2.581 179.116 176.600 -0.110 0.000 0.994 180 E CA 0.585 56.940 56.400 -0.075 0.000 0.800 180 E CB -0.214 29.454 29.700 -0.053 0.000 0.752 180 E HN 0.421 nan 8.360 nan 0.000 0.447 181 L N 0.345 121.475 121.223 -0.156 0.000 2.131 181 L HA -0.158 4.196 4.340 0.023 0.000 0.210 181 L C 2.576 179.381 176.870 -0.108 0.000 1.092 181 L CA 0.861 55.582 54.840 -0.200 0.000 0.759 181 L CB -0.517 41.387 42.059 -0.259 0.000 0.903 181 L HN 0.226 nan 8.230 nan 0.000 0.435 182 A N 0.229 123.002 122.820 -0.078 0.000 2.070 182 A HA -0.194 4.140 4.320 0.023 0.000 0.220 182 A C 2.275 179.823 177.584 -0.059 0.000 1.159 182 A CA 1.388 53.392 52.037 -0.055 0.000 0.656 182 A CB -0.297 18.676 19.000 -0.045 0.000 0.800 182 A HN 0.358 nan 8.150 nan 0.000 0.453 183 K N -1.738 118.615 120.400 -0.078 0.000 2.211 183 K HA 0.080 4.414 4.320 0.023 0.000 0.203 183 K C 1.313 177.856 176.600 -0.095 0.000 1.050 183 K CA 0.740 56.957 56.287 -0.117 0.000 0.945 183 K CB -0.169 32.242 32.500 -0.149 0.000 0.732 183 K HN 0.701 nan 8.250 nan 0.000 0.451 184 G N -0.022 108.780 108.800 0.004 0.000 2.179 184 G HA2 -0.244 3.730 3.960 0.023 0.000 0.220 184 G HA3 -0.244 3.730 3.960 0.023 0.000 0.220 184 G C 0.471 175.619 174.900 0.413 0.000 0.990 184 G CA -0.324 44.864 45.100 0.146 0.000 0.646 184 G HN 0.358 nan 8.290 nan 0.000 0.517 185 F N 1.682 121.580 119.950 -0.086 0.000 2.708 185 F HA 0.433 4.973 4.527 0.022 0.000 0.300 185 F C 1.654 177.410 175.800 -0.074 0.000 1.118 185 F CA 0.083 58.045 58.000 -0.063 0.000 1.307 185 F CB 0.746 39.721 39.000 -0.043 0.000 0.986 185 F HN 0.676 nan 8.300 nan 0.000 0.522 186 G N 0.884 109.669 108.800 -0.024 0.000 2.642 186 G HA2 -0.293 3.681 3.960 0.023 0.000 0.231 186 G HA3 -0.293 3.681 3.960 0.023 0.000 0.231 186 G C -0.680 174.068 174.900 -0.254 0.000 1.338 186 G CA -0.925 44.041 45.100 -0.224 0.000 0.883 186 G HN 0.059 nan 8.290 nan 0.000 0.570 187 F N 0.055 119.992 119.950 -0.023 0.000 2.396 187 F HA 0.689 5.230 4.527 0.022 0.000 0.343 187 F C 0.883 176.747 175.800 0.107 0.000 1.104 187 F CA 0.267 58.234 58.000 -0.056 0.000 1.161 187 F CB 1.384 40.202 39.000 -0.303 0.000 1.146 187 F HN 0.632 nan 8.300 nan 0.000 0.522 188 Y N 0.682 121.071 120.300 0.148 0.000 3.261 188 Y HA 0.033 4.597 4.550 0.022 0.000 0.157 188 Y C 1.959 177.891 175.900 0.055 0.000 0.889 188 Y CA 0.249 58.416 58.100 0.112 0.000 1.869 188 Y CB -0.062 38.444 38.460 0.078 0.000 1.379 188 Y HN 0.480 nan 8.280 nan 0.000 0.306 189 Q N 0.283 120.231 119.800 0.247 0.000 2.181 189 Q HA -0.149 4.204 4.340 0.023 0.000 0.205 189 Q C 1.893 177.850 176.000 -0.072 0.000 0.980 189 Q CA 2.031 57.865 55.803 0.052 0.000 0.862 189 Q CB -0.214 28.518 28.738 -0.010 0.000 0.905 189 Q HN 0.527 nan 8.270 nan 0.000 0.429 190 S N -0.346 115.345 115.700 -0.016 0.000 2.561 190 S HA 0.049 4.533 4.470 0.023 0.000 0.225 190 S C 0.634 175.209 174.600 -0.041 0.000 0.977 190 S CA 0.268 58.445 58.200 -0.037 0.000 0.926 190 S CB 0.313 63.541 63.200 0.047 0.000 0.769 190 S HN 0.008 nan 8.310 nan 0.000 0.533 191 K N 2.689 123.068 120.400 -0.036 0.000 2.540 191 K HA 0.445 4.779 4.320 0.023 0.000 0.218 191 K C -2.907 173.666 176.600 -0.045 0.000 1.017 191 K CA -1.824 54.432 56.287 -0.051 0.000 1.029 191 K CB 1.431 33.897 32.500 -0.057 0.000 1.348 191 K HN 0.234 nan 8.250 nan 0.000 0.508 192 P HA 0.139 nan 4.420 nan 0.000 0.302 192 P C -0.219 177.076 177.300 -0.009 0.000 1.301 192 P CA -0.502 62.569 63.100 -0.049 0.000 0.745 192 P CB 0.481 32.164 31.700 -0.029 0.000 1.331 193 S N -0.326 115.366 115.700 -0.015 0.000 2.516 193 S HA 0.204 4.688 4.470 0.023 0.000 0.282 193 S C 0.343 174.969 174.600 0.044 0.000 1.286 193 S CA -0.150 58.068 58.200 0.029 0.000 1.066 193 S CB -0.519 62.682 63.200 0.001 0.000 0.884 193 S HN 0.293 nan 8.310 nan 0.000 0.491 194 S N 1.954 117.706 115.700 0.087 0.000 2.686 194 S HA 0.766 5.249 4.470 0.023 0.000 0.270 194 S C 0.153 174.616 174.600 -0.229 0.000 1.194 194 S CA -0.826 57.282 58.200 -0.154 0.000 0.990 194 S CB 0.935 63.878 63.200 -0.428 0.000 1.029 194 S HN 0.918 nan 8.310 nan 0.000 0.560 195 A N 0.279 122.797 122.820 -0.503 0.000 2.435 195 A HA 0.821 5.155 4.320 0.023 0.000 0.304 195 A C -1.401 175.712 177.584 -0.785 0.000 1.064 195 A CA -0.638 51.145 52.037 -0.425 0.000 0.727 195 A CB 0.677 19.552 19.000 -0.208 0.000 1.284 195 A HN 0.547 nan 8.150 nan 0.000 0.415 196 F N 0.504 120.248 119.950 -0.344 0.000 2.575 196 F HA 0.579 5.119 4.527 0.023 0.000 0.330 196 F C 1.247 176.935 175.800 -0.188 0.000 1.056 196 F CA -0.188 57.614 58.000 -0.330 0.000 0.964 196 F CB 1.904 40.646 39.000 -0.429 0.000 1.258 196 F HN 0.660 nan 8.300 nan 0.000 0.484 197 S N 0.726 116.450 115.700 0.040 0.000 2.576 197 S HA 0.139 4.623 4.470 0.023 0.000 0.272 197 S C -2.143 172.517 174.600 0.100 0.000 1.352 197 S CA -0.828 57.398 58.200 0.043 0.000 1.021 197 S CB 0.774 63.995 63.200 0.034 0.000 0.887 197 S HN 0.372 nan 8.310 nan 0.000 0.542 198 P HA 0.041 nan 4.420 nan 0.000 0.218 198 P C 0.022 177.463 177.300 0.236 0.000 1.148 198 P CA 0.676 63.890 63.100 0.190 0.000 0.822 198 P CB 0.111 31.955 31.700 0.240 0.000 0.784 199 V N -1.053 118.981 119.914 0.200 0.000 2.769 199 V HA 0.673 4.807 4.120 0.023 0.000 0.312 199 V C -0.315 175.880 176.094 0.168 0.000 1.061 199 V CA -1.072 61.304 62.300 0.126 0.000 0.931 199 V CB 1.896 33.739 31.823 0.034 0.000 1.010 199 V HN -0.050 nan 8.190 nan 0.000 0.433 200 A N 3.663 126.532 122.820 0.083 0.000 2.337 200 A HA 0.923 5.257 4.320 0.023 0.000 0.329 200 A C -0.703 176.895 177.584 0.023 0.000 1.146 200 A CA -0.477 51.609 52.037 0.083 0.000 0.800 200 A CB 1.754 20.741 19.000 -0.022 0.000 1.220 200 A HN 1.500 nan 8.150 nan 0.000 0.472 201 V N 0.113 120.037 119.914 0.017 0.000 2.914 201 V HA 0.877 5.011 4.120 0.023 0.000 0.314 201 V C 0.095 176.111 176.094 -0.130 0.000 1.084 201 V CA -0.068 62.177 62.300 -0.092 0.000 0.963 201 V CB 1.338 33.028 31.823 -0.223 0.000 1.025 201 V HN 1.298 nan 8.190 nan 0.000 0.432 202 T N 1.192 115.676 114.554 -0.117 0.000 2.898 202 T HA 0.411 4.775 4.350 0.023 0.000 0.301 202 T C -1.714 172.847 174.700 -0.231 0.000 1.049 202 T CA -0.925 61.091 62.100 -0.139 0.000 1.095 202 T CB 0.913 69.765 68.868 -0.028 0.000 0.976 202 T HN 0.620 nan 8.240 nan 0.000 0.539 203 P HA -0.093 nan 4.420 nan 0.000 0.216 203 P C 1.436 178.635 177.300 -0.168 0.000 1.150 203 P CA 1.033 63.835 63.100 -0.497 0.000 0.843 203 P CB 0.085 31.522 31.700 -0.438 0.000 0.787 204 E N -0.532 119.628 120.200 -0.066 0.000 2.118 204 E HA -0.257 4.107 4.350 0.023 0.000 0.195 204 E C 1.954 178.543 176.600 -0.019 0.000 0.992 204 E CA 1.002 57.402 56.400 -0.000 0.000 0.804 204 E CB -0.211 29.495 29.700 0.010 0.000 0.741 204 E HN 0.106 nan 8.360 nan 0.000 0.458 205 E N 0.340 120.500 120.200 -0.066 0.000 2.204 205 E HA -0.135 4.228 4.350 0.023 0.000 0.194 205 E C 1.698 178.253 176.600 -0.076 0.000 0.989 205 E CA 0.819 57.170 56.400 -0.083 0.000 0.824 205 E CB -0.130 29.494 29.700 -0.126 0.000 0.756 205 E HN 0.329 nan 8.360 nan 0.000 0.477 206 L N -0.666 120.521 121.223 -0.060 0.000 2.376 206 L HA 0.134 4.488 4.340 0.023 0.000 0.219 206 L C 1.604 178.525 176.870 0.086 0.000 1.133 206 L CA 0.262 55.106 54.840 0.006 0.000 0.816 206 L CB -0.955 41.143 42.059 0.065 0.000 0.933 206 L HN 0.392 nan 8.230 nan 0.000 0.449 207 G N 0.780 109.630 108.800 0.084 0.000 2.547 207 G HA2 -0.368 3.606 3.960 0.023 0.000 0.271 207 G HA3 -0.368 3.606 3.960 0.023 0.000 0.271 207 G C 0.551 175.539 174.900 0.146 0.000 1.209 207 G CA 0.469 45.623 45.100 0.092 0.000 0.959 207 G HN 0.363 nan 8.290 nan 0.000 0.563 208 E N 0.605 120.871 120.200 0.111 0.000 2.204 208 E HA 0.105 4.469 4.350 0.023 0.000 0.194 208 E C 2.866 179.557 176.600 0.151 0.000 0.989 208 E CA 1.029 57.492 56.400 0.106 0.000 0.824 208 E CB -0.235 29.499 29.700 0.057 0.000 0.756 208 E HN 0.787 nan 8.360 nan 0.000 0.477 209 A N 1.199 124.132 122.820 0.190 0.000 2.131 209 A HA -0.157 4.177 4.320 0.023 0.000 0.220 209 A C 0.692 178.516 177.584 0.400 0.000 1.158 209 A CA 0.492 52.686 52.037 0.262 0.000 0.665 209 A CB -0.379 18.762 19.000 0.236 0.000 0.795 209 A HN 0.425 nan 8.150 nan 0.000 0.460 210 W N 1.194 122.589 121.300 0.159 0.000 2.475 210 W HA 0.428 5.102 4.660 0.024 0.000 0.317 210 W C -1.038 175.580 176.519 0.164 0.000 1.046 210 W CA -0.259 57.192 57.345 0.176 0.000 1.215 210 W CB 1.420 30.955 29.460 0.124 0.000 1.335 210 W HN 0.383 nan 8.180 nan 0.000 0.471 211 D N 2.529 122.713 120.400 -0.360 0.000 2.462 211 D HA 0.251 4.905 4.640 0.023 0.000 0.221 211 D C 1.346 177.372 176.300 -0.456 0.000 1.173 211 D CA 0.301 54.141 54.000 -0.267 0.000 0.831 211 D CB 0.342 41.099 40.800 -0.072 0.000 1.001 211 D HN 0.713 nan 8.370 nan 0.000 0.499 212 G N -0.471 107.727 108.800 -1.003 0.000 2.317 212 G HA2 -0.231 3.743 3.960 0.023 0.000 0.227 212 G HA3 -0.231 3.743 3.960 0.023 0.000 0.227 212 G C 1.125 175.721 174.900 -0.507 0.000 1.042 212 G CA 0.102 44.929 45.100 -0.454 0.000 0.623 212 G HN 0.827 nan 8.290 nan 0.000 0.509 213 G N -0.398 107.980 108.800 -0.704 0.000 2.801 213 G HA2 0.520 4.494 3.960 0.023 0.000 0.213 213 G HA3 0.520 4.494 3.960 0.023 0.000 0.213 213 G C 0.299 174.946 174.900 -0.422 0.000 1.052 213 G CA 0.931 45.817 45.100 -0.355 0.000 0.868 213 G HN 0.522 nan 8.290 nan 0.000 0.589 214 K N 0.036 119.976 120.400 -0.768 0.000 2.498 214 K HA 0.541 4.875 4.320 0.023 0.000 0.254 214 K C -1.984 174.467 176.600 -0.248 0.000 0.933 214 K CA -0.777 55.285 56.287 -0.375 0.000 0.806 214 K CB 2.716 34.997 32.500 -0.365 0.000 1.301 214 K HN 0.002 nan 8.250 nan 0.000 0.432 215 L N 3.853 125.168 121.223 0.153 0.000 2.272 215 L HA 0.291 4.645 4.340 0.023 0.000 0.289 215 L C -0.511 176.417 176.870 0.098 0.000 1.032 215 L CA 0.058 55.111 54.840 0.355 0.000 0.810 215 L CB 0.632 43.022 42.059 0.552 0.000 1.205 215 L HN 0.657 nan 8.230 nan 0.000 0.422 216 H N 7.220 126.415 119.070 0.209 0.000 2.498 216 H HA 0.393 4.963 4.556 0.023 0.000 0.239 216 H C -0.904 174.515 175.328 0.151 0.000 1.586 216 H CA 0.002 56.138 56.048 0.147 0.000 1.164 216 H CB 0.186 30.005 29.762 0.095 0.000 1.597 216 H HN 0.425 nan 8.280 nan 0.000 0.516 217 L N 0.827 122.191 121.223 0.236 0.000 2.424 217 L HA 0.370 4.724 4.340 0.023 0.000 0.258 217 L C -2.446 174.538 176.870 0.190 0.000 0.995 217 L CA -2.272 52.695 54.840 0.212 0.000 0.821 217 L CB 2.925 45.118 42.059 0.224 0.000 1.383 217 L HN 0.083 nan 8.230 nan 0.000 0.410 218 P HA 0.025 nan 4.420 nan 0.000 0.265 218 P C -1.015 176.434 177.300 0.249 0.000 1.187 218 P CA -0.086 63.111 63.100 0.162 0.000 0.766 218 P CB 0.460 32.244 31.700 0.140 0.000 0.820 219 L N 4.986 126.312 121.223 0.171 0.000 2.265 219 L HA 0.305 4.659 4.340 0.023 0.000 0.289 219 L C -0.427 176.566 176.870 0.204 0.000 1.033 219 L CA -0.477 54.482 54.840 0.198 0.000 0.814 219 L CB 0.050 42.163 42.059 0.091 0.000 1.203 219 L HN 0.331 nan 8.230 nan 0.000 0.423 220 H N 3.892 122.995 119.070 0.055 0.000 2.800 220 H HA 0.459 5.029 4.556 0.023 0.000 0.291 220 H C -0.607 174.757 175.328 0.060 0.000 1.076 220 H CA -0.266 55.815 56.048 0.055 0.000 1.452 220 H CB 0.780 30.576 29.762 0.058 0.000 1.461 220 H HN 0.334 nan 8.280 nan 0.000 0.488 221 V N 4.481 124.486 119.914 0.151 0.000 2.487 221 V HA 0.247 4.380 4.120 0.023 0.000 0.298 221 V C -0.185 176.010 176.094 0.168 0.000 1.028 221 V CA -0.778 61.613 62.300 0.152 0.000 0.860 221 V CB 1.914 33.852 31.823 0.192 0.000 0.991 221 V HN 0.714 nan 8.190 nan 0.000 0.427 222 D N 3.029 123.499 120.400 0.117 0.000 2.350 222 D HA 0.666 5.320 4.640 0.023 0.000 0.245 222 D C -1.074 175.250 176.300 0.041 0.000 1.036 222 D CA -0.312 53.752 54.000 0.107 0.000 0.848 222 D CB 2.384 43.236 40.800 0.087 0.000 1.307 222 D HN 0.325 nan 8.370 nan 0.000 0.469 223 L N 2.992 124.242 121.223 0.045 0.000 2.343 223 L HA 0.372 4.726 4.340 0.023 0.000 0.278 223 L C -0.576 176.305 176.870 0.018 0.000 0.996 223 L CA -0.416 54.404 54.840 -0.033 0.000 0.831 223 L CB 0.557 42.537 42.059 -0.132 0.000 1.232 223 L HN 0.322 nan 8.230 nan 0.000 0.413 224 N N 4.325 123.030 118.700 0.010 0.000 2.714 224 N HA -0.220 4.534 4.740 0.023 0.000 0.252 224 N C 1.003 176.535 175.510 0.037 0.000 1.014 224 N CA 1.279 54.344 53.050 0.024 0.000 0.735 224 N CB -1.139 37.361 38.487 0.022 0.000 0.924 224 N HN 1.152 nan 8.380 nan 0.000 0.540 225 G N -1.372 107.453 108.800 0.042 0.000 2.179 225 G HA2 -0.332 3.642 3.960 0.023 0.000 0.260 225 G HA3 -0.332 3.642 3.960 0.023 0.000 0.260 225 G C -0.134 174.801 174.900 0.058 0.000 0.977 225 G CA 0.682 45.811 45.100 0.048 0.000 0.641 225 G HN 0.552 nan 8.290 nan 0.000 0.533 226 E N 0.600 120.843 120.200 0.071 0.000 2.199 226 E HA 0.538 4.902 4.350 0.023 0.000 0.269 226 E C -2.531 174.138 176.600 0.114 0.000 0.899 226 E CA -2.274 54.176 56.400 0.083 0.000 0.772 226 E CB 1.929 31.682 29.700 0.087 0.000 1.155 226 E HN 0.020 nan 8.360 nan 0.000 0.408 227 P HA -0.040 nan 4.420 nan 0.000 0.260 227 P C -0.813 176.550 177.300 0.105 0.000 1.207 227 P CA 0.547 63.687 63.100 0.066 0.000 0.780 227 P CB 0.148 31.848 31.700 0.000 0.000 0.789 228 F N 3.563 123.506 119.950 -0.011 0.000 2.602 228 F HA 0.421 4.961 4.527 0.023 0.000 0.284 228 F C 0.846 176.633 175.800 -0.022 0.000 1.111 228 F CA 0.506 58.514 58.000 0.013 0.000 1.405 228 F CB 0.571 39.601 39.000 0.051 0.000 1.121 228 F HN 0.279 nan 8.300 nan 0.000 0.603 229 G N 0.599 109.451 108.800 0.086 0.000 2.719 229 G HA2 0.458 4.432 3.960 0.023 0.000 0.298 229 G HA3 0.458 4.432 3.960 0.023 0.000 0.298 229 G C -0.728 174.117 174.900 -0.093 0.000 1.433 229 G CA -0.564 44.512 45.100 -0.039 0.000 1.034 229 G HN -0.043 nan 8.290 nan 0.000 0.517 230 R N 1.214 121.615 120.500 -0.164 0.000 2.668 230 R HA 0.344 4.698 4.340 0.023 0.000 0.435 230 R C 0.614 176.845 176.300 -0.116 0.000 1.059 230 R CA -0.462 55.520 56.100 -0.197 0.000 1.073 230 R CB 1.007 31.160 30.300 -0.245 0.000 1.401 230 R HN 0.665 nan 8.270 nan 0.000 0.590 231 A N 1.545 124.310 122.820 -0.093 0.000 2.477 231 A HA 0.140 4.473 4.320 0.023 0.000 0.246 231 A C 0.413 177.987 177.584 -0.016 0.000 1.078 231 A CA -0.174 51.819 52.037 -0.072 0.000 0.770 231 A CB 0.205 19.148 19.000 -0.096 0.000 1.011 231 A HN 0.214 nan 8.150 nan 0.000 0.494 232 N N 1.860 120.571 118.700 0.017 0.000 2.497 232 N HA 0.240 4.994 4.740 0.023 0.000 0.271 232 N C 0.884 176.453 175.510 0.099 0.000 1.142 232 N CA 0.584 53.678 53.050 0.072 0.000 0.965 232 N CB 1.365 39.905 38.487 0.088 0.000 1.077 232 N HN 0.615 nan 8.380 nan 0.000 0.462 233 A N 2.673 125.569 122.820 0.126 0.000 2.206 233 A HA 0.122 4.456 4.320 0.023 0.000 0.211 233 A C 1.499 179.173 177.584 0.150 0.000 1.158 233 A CA 0.950 53.105 52.037 0.196 0.000 0.761 233 A CB -0.133 18.993 19.000 0.211 0.000 0.801 233 A HN 0.703 nan 8.150 nan 0.000 0.473 234 G N -0.828 107.973 108.800 0.003 0.000 3.126 234 G HA2 0.413 4.387 3.960 0.023 0.000 0.224 234 G HA3 0.413 4.387 3.960 0.023 0.000 0.224 234 G C 0.280 175.170 174.900 -0.017 0.000 1.142 234 G CA -0.098 44.844 45.100 -0.262 0.000 0.759 234 G HN 0.373 nan 8.290 nan 0.000 0.550 235 I N 0.985 121.618 120.570 0.105 0.000 2.493 235 I HA 0.317 4.501 4.170 0.023 0.000 0.298 235 I C -0.461 175.750 176.117 0.157 0.000 0.998 235 I CA -0.739 60.627 61.300 0.111 0.000 1.137 235 I CB 1.572 39.634 38.000 0.104 0.000 1.310 235 I HN -0.018 nan 8.210 nan 0.000 0.445 239 F N 3.954 123.791 119.950 -0.189 0.000 2.493 239 F HA 0.659 5.198 4.527 0.021 0.000 0.329 239 F C 0.035 175.668 175.800 -0.277 0.000 1.126 239 F CA -1.587 56.301 58.000 -0.187 0.000 0.937 239 F CB 1.475 40.371 39.000 -0.173 0.000 1.146 239 F HN 0.205 nan 8.300 nan 0.000 0.442 240 D N 1.253 121.639 120.400 -0.023 0.000 2.411 240 D HA 0.123 4.777 4.640 0.023 0.000 0.251 240 D C 0.933 177.190 176.300 -0.072 0.000 1.201 240 D CA -0.333 53.594 54.000 -0.122 0.000 0.996 240 D CB 0.469 41.225 40.800 -0.073 0.000 1.101 240 D HN 0.277 nan 8.370 nan 0.000 0.504 241 F N -0.122 119.850 119.950 0.037 0.000 2.095 241 F HA 0.007 4.549 4.527 0.025 0.000 0.298 241 F C -0.654 175.190 175.800 0.074 0.000 1.104 241 F CA 0.899 58.955 58.000 0.093 0.000 1.232 241 F CB -1.794 37.332 39.000 0.209 0.000 0.987 241 F HN 0.355 nan 8.300 nan 0.000 0.475 242 P HA -0.207 nan 4.420 nan 0.000 0.216 242 P C 1.394 178.756 177.300 0.103 0.000 1.150 242 P CA 1.833 65.025 63.100 0.153 0.000 0.843 242 P CB -0.143 31.625 31.700 0.113 0.000 0.787 243 Q N -1.021 118.830 119.800 0.085 0.000 2.119 243 Q HA -0.098 4.255 4.340 0.023 0.000 0.201 243 Q C 2.195 178.200 176.000 0.008 0.000 0.972 243 Q CA 1.082 56.918 55.803 0.056 0.000 0.847 243 Q CB -0.608 28.192 28.738 0.103 0.000 0.903 243 Q HN 0.288 nan 8.270 nan 0.000 0.433 244 L N 0.152 121.382 121.223 0.012 0.000 2.056 244 L HA -0.195 4.159 4.340 0.023 0.000 0.207 244 L C 2.250 179.152 176.870 0.053 0.000 1.078 244 L CA 0.948 55.776 54.840 -0.020 0.000 0.749 244 L CB -0.328 41.735 42.059 0.007 0.000 0.901 244 L HN 0.261 nan 8.230 nan 0.000 0.433 245 I N -1.029 119.599 120.570 0.097 0.000 2.179 245 I HA -0.253 3.930 4.170 0.023 0.000 0.242 245 I C 2.445 178.595 176.117 0.054 0.000 1.088 245 I CA 1.005 62.355 61.300 0.083 0.000 1.357 245 I CB -0.317 37.742 38.000 0.098 0.000 1.051 245 I HN -0.011 nan 8.210 nan 0.000 0.409 246 V N 0.461 120.406 119.914 0.051 0.000 2.332 246 V HA -0.350 3.784 4.120 0.023 0.000 0.248 246 V C 2.485 178.587 176.094 0.013 0.000 1.055 246 V CA 2.408 64.725 62.300 0.028 0.000 1.038 246 V CB -0.987 30.853 31.823 0.029 0.000 0.651 246 V HN 0.495 nan 8.190 nan 0.000 0.450 247 H N 0.602 119.626 119.070 -0.076 0.000 2.321 247 H HA -0.123 4.447 4.556 0.023 0.000 0.300 247 H C 2.187 177.463 175.328 -0.085 0.000 1.087 247 H CA 2.003 57.986 56.048 -0.108 0.000 1.319 247 H CB -0.227 29.426 29.762 -0.182 0.000 1.379 247 H HN 0.355 nan 8.280 nan 0.000 0.501 248 A N 0.462 123.318 122.820 0.060 0.000 1.978 248 A HA -0.058 4.276 4.320 0.023 0.000 0.220 248 A C 2.300 179.857 177.584 -0.047 0.000 1.170 248 A CA 1.558 53.599 52.037 0.008 0.000 0.636 248 A CB -0.986 18.029 19.000 0.025 0.000 0.810 248 A HN 0.595 nan 8.150 nan 0.000 0.448 249 A N -1.033 121.763 122.820 -0.041 0.000 2.307 249 A HA 0.194 4.528 4.320 0.023 0.000 0.218 249 A C 1.887 179.431 177.584 -0.066 0.000 1.228 249 A CA 0.584 52.596 52.037 -0.042 0.000 0.857 249 A CB -0.486 18.503 19.000 -0.018 0.000 0.897 249 A HN 0.532 nan 8.150 nan 0.000 0.495 250 R N 0.586 121.018 120.500 -0.113 0.000 2.091 250 R HA -0.141 4.213 4.340 0.023 0.000 0.238 250 R C 1.276 177.521 176.300 -0.091 0.000 1.136 250 R CA 2.099 58.127 56.100 -0.119 0.000 0.959 250 R CB -0.152 30.033 30.300 -0.192 0.000 0.856 250 R HN 0.513 nan 8.270 nan 0.000 0.437 251 T N -2.310 112.189 114.554 -0.091 0.000 3.231 251 T HA 0.252 4.616 4.350 0.023 0.000 0.292 251 T C -0.022 174.646 174.700 -0.053 0.000 1.001 251 T CA -0.783 61.275 62.100 -0.070 0.000 0.920 251 T CB 0.001 68.824 68.868 -0.076 0.000 1.140 251 T HN 0.377 nan 8.240 nan 0.000 0.525 252 R N -0.345 120.127 120.500 -0.048 0.000 2.594 252 R HA 0.641 4.995 4.340 0.023 0.000 0.265 252 R C -3.487 172.797 176.300 -0.027 0.000 1.070 252 R CA -1.737 54.343 56.100 -0.034 0.000 0.909 252 R CB 0.636 30.918 30.300 -0.030 0.000 1.243 252 R HN -0.107 nan 8.270 nan 0.000 0.455 253 P HA 0.192 nan 4.420 nan 0.000 0.274 253 P C -0.780 176.514 177.300 -0.011 0.000 1.237 253 P CA -0.462 62.628 63.100 -0.017 0.000 0.793 253 P CB 0.867 32.556 31.700 -0.018 0.000 0.977 254 L N 1.080 122.300 121.223 -0.005 0.000 2.325 254 L HA 0.352 4.706 4.340 0.023 0.000 0.281 254 L C 1.003 177.875 176.870 0.003 0.000 1.004 254 L CA -0.732 54.111 54.840 0.006 0.000 0.823 254 L CB 1.490 43.556 42.059 0.011 0.000 1.236 254 L HN 0.394 nan 8.230 nan 0.000 0.415 255 S N 2.107 117.811 115.700 0.006 0.000 2.603 255 S HA 0.629 5.113 4.470 0.023 0.000 0.268 255 S C 0.417 175.029 174.600 0.020 0.000 1.317 255 S CA -0.668 57.529 58.200 -0.005 0.000 1.012 255 S CB 1.516 64.688 63.200 -0.047 0.000 0.926 255 S HN 0.710 nan 8.310 nan 0.000 0.539 256 A N 0.842 123.670 122.820 0.014 0.000 2.567 256 A HA 0.489 4.823 4.320 0.023 0.000 0.240 256 A C 1.496 179.122 177.584 0.071 0.000 1.053 256 A CA 0.219 52.268 52.037 0.021 0.000 0.755 256 A CB -1.514 17.505 19.000 0.031 0.000 0.978 256 A HN 2.433 nan 8.150 nan 0.000 0.507 257 G N 1.942 110.758 108.800 0.026 0.000 2.195 257 G HA2 -0.191 3.783 3.960 0.023 0.000 0.224 257 G HA3 -0.191 3.783 3.960 0.023 0.000 0.224 257 G C 0.463 175.395 174.900 0.055 0.000 0.990 257 G CA 0.266 45.395 45.100 0.047 0.000 0.639 257 G HN 1.180 nan 8.290 nan 0.000 0.514 258 T N 1.660 116.251 114.554 0.062 0.000 2.867 258 T HA 0.431 4.795 4.350 0.023 0.000 0.297 258 T C 0.791 175.523 174.700 0.053 0.000 0.989 258 T CA 0.524 62.671 62.100 0.080 0.000 1.159 258 T CB 0.609 69.516 68.868 0.064 0.000 0.928 258 T HN 0.336 nan 8.240 nan 0.000 0.538 259 I N 4.873 125.516 120.570 0.121 0.000 2.331 259 I HA 0.357 4.541 4.170 0.023 0.000 0.292 259 I C -0.104 176.173 176.117 0.266 0.000 0.998 259 I CA -0.680 60.711 61.300 0.152 0.000 1.267 259 I CB 1.069 39.160 38.000 0.153 0.000 1.386 259 I HN 0.339 nan 8.210 nan 0.000 0.476 260 I N 5.514 126.207 120.570 0.204 0.000 2.382 260 I HA 0.374 4.558 4.170 0.023 0.000 0.286 260 I C 0.585 176.918 176.117 0.360 0.000 1.002 260 I CA -0.192 61.226 61.300 0.198 0.000 1.135 260 I CB 1.184 39.291 38.000 0.178 0.000 1.288 260 I HN 0.589 nan 8.210 nan 0.000 0.448 261 G N 3.240 112.197 108.800 0.261 0.000 2.425 261 G HA2 0.383 4.357 3.960 0.023 0.000 0.302 261 G HA3 0.383 4.357 3.960 0.023 0.000 0.302 261 G C 0.732 175.791 174.900 0.266 0.000 1.159 261 G CA -0.257 45.078 45.100 0.391 0.000 0.865 261 G HN 0.667 nan 8.290 nan 0.000 0.515 262 S N 0.156 116.040 115.700 0.307 0.000 2.501 262 S HA 0.432 4.916 4.470 0.023 0.000 0.220 262 S C 1.301 175.969 174.600 0.114 0.000 0.997 262 S CA 0.634 58.855 58.200 0.036 0.000 0.919 262 S CB -0.345 62.835 63.200 -0.034 0.000 0.778 262 S HN 2.364 nan 8.310 nan 0.000 0.523 263 G N 0.518 109.404 108.800 0.144 0.000 2.699 263 G HA2 -0.052 3.922 3.960 0.023 0.000 0.686 263 G HA3 -0.052 3.922 3.960 0.023 0.000 0.686 263 G C -0.379 174.576 174.900 0.091 0.000 1.301 263 G CA -0.500 44.670 45.100 0.116 0.000 0.816 263 G HN 0.625 nan 8.290 nan 0.000 0.595 264 T N -0.581 113.936 114.554 -0.062 0.000 2.905 264 T HA 0.329 4.693 4.350 0.023 0.000 0.299 264 T C 1.064 175.547 174.700 -0.363 0.000 1.024 264 T CA 0.760 62.746 62.100 -0.189 0.000 1.151 264 T CB 0.333 69.000 68.868 -0.335 0.000 0.987 264 T HN 2.026 nan 8.240 nan 0.000 0.535 265 V N 5.577 125.198 119.914 -0.488 0.000 2.508 265 V HA 0.592 4.726 4.120 0.023 0.000 0.281 265 V C 0.024 175.755 176.094 -0.605 0.000 1.041 265 V CA 0.181 61.849 62.300 -1.053 0.000 1.016 265 V CB 1.053 32.523 31.823 -0.588 0.000 0.984 265 V HN 0.962 nan 8.190 nan 0.000 0.478 266 S N 5.313 120.641 115.700 -0.619 0.000 2.547 266 S HA 0.576 5.060 4.470 0.023 0.000 0.281 266 S C -0.880 173.735 174.600 0.026 0.000 1.118 266 S CA -0.808 57.331 58.200 -0.101 0.000 0.947 266 S CB 1.299 64.560 63.200 0.101 0.000 1.053 266 S HN 0.961 nan 8.310 nan 0.000 0.482 267 N N 2.664 121.391 118.700 0.044 0.000 2.314 267 N HA 0.323 5.077 4.740 0.023 0.000 0.294 267 N C -1.136 174.415 175.510 0.069 0.000 1.029 267 N CA -0.838 52.249 53.050 0.062 0.000 0.845 267 N CB 1.621 40.117 38.487 0.014 0.000 1.321 267 N HN 0.497 nan 8.380 nan 0.000 0.481 268 K N 1.604 122.054 120.400 0.083 0.000 2.319 268 K HA 0.077 4.411 4.320 0.023 0.000 0.265 268 K C 0.752 177.371 176.600 0.032 0.000 1.000 268 K CA -0.507 55.820 56.287 0.066 0.000 0.943 268 K CB 0.859 33.398 32.500 0.065 0.000 0.950 268 K HN 0.296 nan 8.250 nan 0.000 0.485 269 L N 2.062 123.299 121.223 0.023 0.000 1.971 269 L HA -0.077 4.277 4.340 0.023 0.000 0.208 269 L C 0.534 177.405 176.870 0.003 0.000 1.083 269 L CA 2.096 56.937 54.840 0.003 0.000 0.753 269 L CB -0.469 41.590 42.059 0.000 0.000 0.893 269 L HN 0.749 nan 8.230 nan 0.000 0.436 270 E N -1.063 119.140 120.200 0.005 0.000 3.293 270 E HA 0.448 4.812 4.350 0.023 0.000 0.174 270 E C -0.083 176.516 176.600 -0.002 0.000 0.958 270 E CA 0.364 56.763 56.400 -0.001 0.000 1.352 270 E CB 0.478 30.175 29.700 -0.005 0.000 1.066 270 E HN 0.474 nan 8.360 nan 0.000 0.448 271 G N 0.277 109.081 108.800 0.007 0.000 2.617 271 G HA2 0.271 4.245 3.960 0.023 0.000 0.686 271 G HA3 0.271 4.245 3.960 0.023 0.000 0.686 271 G C 0.276 175.188 174.900 0.021 0.000 1.214 271 G CA -0.321 44.785 45.100 0.009 0.000 0.796 271 G HN 0.704 nan 8.290 nan 0.000 0.654 272 G N 1.013 109.831 108.800 0.031 0.000 2.806 272 G HA2 0.186 4.160 3.960 0.023 0.000 0.236 272 G HA3 0.186 4.160 3.960 0.023 0.000 0.236 272 G C -1.846 173.083 174.900 0.049 0.000 1.387 272 G CA 0.262 45.384 45.100 0.036 0.000 0.884 272 G HN 1.330 nan 8.290 nan 0.000 0.560 273 P HA 0.437 nan 4.420 nan 0.000 0.269 273 P C 0.803 178.158 177.300 0.091 0.000 1.209 273 P CA 0.742 63.895 63.100 0.088 0.000 0.776 273 P CB 0.587 32.334 31.700 0.078 0.000 0.876 274 G N 2.619 111.497 108.800 0.129 0.000 2.539 274 G HA2 0.280 4.253 3.960 0.023 0.000 0.258 274 G HA3 0.280 4.253 3.960 0.023 0.000 0.258 274 G C -0.310 174.601 174.900 0.019 0.000 1.202 274 G CA -0.603 44.511 45.100 0.023 0.000 0.851 274 G HN 0.348 nan 8.290 nan 0.000 0.556 275 R N 0.858 121.298 120.500 -0.101 0.000 2.598 275 R HA 0.309 4.663 4.340 0.023 0.000 0.279 275 R C -2.636 173.503 176.300 -0.268 0.000 0.984 275 R CA -1.792 54.257 56.100 -0.086 0.000 0.999 275 R CB 1.409 31.676 30.300 -0.056 0.000 1.114 275 R HN 0.269 nan 8.270 nan 0.000 0.493 276 P HA -0.052 nan 4.420 nan 0.000 0.264 276 P C 1.098 178.268 177.300 -0.216 0.000 1.193 276 P CA 0.085 63.041 63.100 -0.240 0.000 0.763 276 P CB 0.495 32.156 31.700 -0.064 0.000 0.810 277 V N 2.985 122.742 119.914 -0.262 0.000 2.311 277 V HA -0.346 3.788 4.120 0.023 0.000 0.256 277 V C 2.127 178.156 176.094 -0.108 0.000 1.077 277 V CA 2.822 65.014 62.300 -0.179 0.000 1.067 277 V CB -1.653 30.076 31.823 -0.156 0.000 0.659 277 V HN 0.720 nan 8.190 nan 0.000 0.451 278 S N -0.495 115.156 115.700 -0.082 0.000 2.584 278 S HA -0.150 4.333 4.470 0.023 0.000 0.240 278 S C 1.184 175.758 174.600 -0.043 0.000 0.975 278 S CA 1.462 59.634 58.200 -0.046 0.000 0.949 278 S CB -0.405 62.780 63.200 -0.025 0.000 0.761 278 S HN 0.837 nan 8.310 nan 0.000 0.536 279 E N -0.211 119.954 120.200 -0.059 0.000 2.714 279 E HA 0.368 4.732 4.350 0.023 0.000 0.219 279 E C 0.998 177.566 176.600 -0.052 0.000 0.979 279 E CA 0.112 56.484 56.400 -0.046 0.000 1.092 279 E CB 0.774 30.450 29.700 -0.039 0.000 1.049 279 E HN 0.546 nan 8.360 nan 0.000 0.487 280 G N 0.959 109.721 108.800 -0.064 0.000 2.232 280 G HA2 -0.241 3.733 3.960 0.023 0.000 0.226 280 G HA3 -0.241 3.733 3.960 0.023 0.000 0.226 280 G C 0.656 175.511 174.900 -0.076 0.000 0.996 280 G CA -0.298 44.767 45.100 -0.059 0.000 0.626 280 G HN 0.465 nan 8.290 nan 0.000 0.509 281 G N -0.515 108.222 108.800 -0.105 0.000 2.510 281 G HA2 0.658 4.632 3.960 0.023 0.000 0.280 281 G HA3 0.658 4.632 3.960 0.023 0.000 0.280 281 G C 1.065 175.858 174.900 -0.178 0.000 1.386 281 G CA 0.623 45.643 45.100 -0.133 0.000 1.047 281 G HN 1.328 nan 8.290 nan 0.000 0.527 282 A N -1.459 121.231 122.820 -0.217 0.000 2.387 282 A HA 0.579 4.913 4.320 0.023 0.000 0.234 282 A C 1.515 178.883 177.584 -0.361 0.000 1.253 282 A CA 1.159 53.061 52.037 -0.225 0.000 0.894 282 A CB -0.958 17.952 19.000 -0.151 0.000 0.963 282 A HN 2.398 nan 8.150 nan 0.000 0.508 283 G N -0.733 107.714 108.800 -0.589 0.000 2.575 283 G HA2 -0.218 3.756 3.960 0.023 0.000 0.267 283 G HA3 -0.218 3.756 3.960 0.023 0.000 0.267 283 G C -0.299 173.903 174.900 -1.164 0.000 1.264 283 G CA 0.504 44.999 45.100 -1.009 0.000 0.935 283 G HN 0.860 nan 8.290 nan 0.000 0.568 284 Y N -1.713 118.426 120.300 -0.268 0.000 2.581 284 Y HA 0.666 5.230 4.550 0.022 0.000 0.345 284 Y C 0.937 176.907 175.900 0.117 0.000 1.036 284 Y CA -0.325 57.728 58.100 -0.078 0.000 1.042 284 Y CB 2.068 40.502 38.460 -0.043 0.000 1.289 284 Y HN 0.392 nan 8.280 nan 0.000 0.471 285 S N 0.375 116.235 115.700 0.267 0.000 2.572 285 S HA 0.257 4.741 4.470 0.023 0.000 0.228 285 S C -0.423 174.301 174.600 0.207 0.000 0.963 285 S CA -0.123 58.194 58.200 0.194 0.000 0.939 285 S CB -0.705 62.512 63.200 0.028 0.000 0.804 285 S HN 0.655 nan 8.310 nan 0.000 0.480 286 C N -1.567 117.940 119.300 0.346 0.000 3.181 286 C HA 0.559 5.033 4.460 0.023 0.000 0.362 286 C C 1.114 176.338 174.990 0.390 0.000 1.125 286 C CA -1.224 57.952 59.018 0.263 0.000 1.265 286 C CB -0.363 27.464 27.740 0.145 0.000 1.632 286 C HN 0.290 nan 8.230 nan 0.000 0.525 287 I N 2.043 122.769 120.570 0.259 0.000 2.286 287 I HA -0.137 4.047 4.170 0.023 0.000 0.248 287 I C 2.774 179.027 176.117 0.227 0.000 1.115 287 I CA 2.154 63.617 61.300 0.272 0.000 1.392 287 I CB -0.333 37.763 38.000 0.160 0.000 1.065 287 I HN 0.937 nan 8.210 nan 0.000 0.418 288 A N 0.520 123.551 122.820 0.350 0.000 1.892 288 A HA -0.333 4.001 4.320 0.023 0.000 0.218 288 A C 2.302 179.959 177.584 0.122 0.000 1.188 288 A CA 2.342 54.568 52.037 0.315 0.000 0.631 288 A CB -0.781 18.422 19.000 0.339 0.000 0.822 288 A HN 0.538 nan 8.150 nan 0.000 0.447 289 E N -0.807 119.481 120.200 0.146 0.000 2.118 289 E HA -0.207 4.157 4.350 0.023 0.000 0.195 289 E C 1.844 178.250 176.600 -0.323 0.000 0.992 289 E CA 1.324 57.715 56.400 -0.016 0.000 0.804 289 E CB -0.211 29.583 29.700 0.157 0.000 0.741 289 E HN 0.442 nan 8.360 nan 0.000 0.458 290 L N 1.173 122.135 121.223 -0.435 0.000 2.046 290 L HA -0.035 4.319 4.340 0.023 0.000 0.208 290 L C 1.021 177.717 176.870 -0.290 0.000 1.077 290 L CA 1.503 55.984 54.840 -0.599 0.000 0.747 290 L CB -0.386 41.474 42.059 -0.333 0.000 0.896 290 L HN -0.015 nan 8.230 nan 0.000 0.432 294 E N 1.344 121.486 120.200 -0.096 0.000 2.047 294 E HA -0.109 4.255 4.350 0.023 0.000 0.191 294 E C 1.734 178.301 176.600 -0.056 0.000 0.987 294 E CA 2.165 58.523 56.400 -0.070 0.000 0.799 294 E CB 0.095 29.746 29.700 -0.082 0.000 0.752 294 E HN 0.399 nan 8.360 nan 0.000 0.449 295 T N 1.607 116.125 114.554 -0.060 0.000 2.708 295 T HA -0.157 4.207 4.350 0.023 0.000 0.266 295 T C 1.958 176.636 174.700 -0.037 0.000 1.037 295 T CA 0.970 63.043 62.100 -0.045 0.000 1.146 295 T CB -0.262 68.581 68.868 -0.042 0.000 0.865 295 T HN 0.057 nan 8.240 nan 0.000 0.435 296 I N 2.349 122.895 120.570 -0.040 0.000 2.127 296 I HA -0.145 4.039 4.170 0.023 0.000 0.241 296 I C 1.103 177.205 176.117 -0.024 0.000 1.075 296 I CA 1.424 62.705 61.300 -0.032 0.000 1.334 296 I CB -0.361 37.619 38.000 -0.033 0.000 1.040 296 I HN 0.405 nan 8.210 nan 0.000 0.405 297 E N -0.483 119.702 120.200 -0.025 0.000 2.079 297 E HA 0.524 4.888 4.350 0.023 0.000 0.252 297 E C 0.548 177.136 176.600 -0.020 0.000 0.992 297 E CA 0.159 56.548 56.400 -0.018 0.000 0.829 297 E CB 0.068 29.761 29.700 -0.012 0.000 1.158 297 E HN 0.441 nan 8.360 nan 0.000 0.435 298 G N 1.519 110.308 108.800 -0.019 0.000 3.302 298 G HA2 0.023 3.997 3.960 0.023 0.000 0.216 298 G HA3 0.023 3.997 3.960 0.023 0.000 0.216 298 G C 0.847 175.736 174.900 -0.019 0.000 1.008 298 G CA -0.121 44.968 45.100 -0.019 0.000 0.852 298 G HN 1.241 nan 8.290 nan 0.000 0.485 299 G N -0.250 108.538 108.800 -0.021 0.000 2.604 299 G HA2 0.379 4.353 3.960 0.023 0.000 0.205 299 G HA3 0.379 4.353 3.960 0.023 0.000 0.205 299 G C 0.519 175.406 174.900 -0.022 0.000 1.186 299 G CA 1.317 46.406 45.100 -0.019 0.000 0.753 299 G HN 2.309 nan 8.290 nan 0.000 0.526 300 A N 0.233 123.037 122.820 -0.027 0.000 2.587 300 A HA 0.840 5.173 4.320 0.023 0.000 0.293 300 A C -3.161 174.395 177.584 -0.046 0.000 1.087 300 A CA -0.874 51.144 52.037 -0.031 0.000 0.692 300 A CB 1.260 20.245 19.000 -0.024 0.000 1.291 300 A HN 0.219 nan 8.150 nan 0.000 0.407 301 P HA 0.206 nan 4.420 nan 0.000 0.265 301 P C 0.035 177.283 177.300 -0.088 0.000 1.193 301 P CA 0.285 63.328 63.100 -0.094 0.000 0.765 301 P CB 0.766 32.392 31.700 -0.124 0.000 0.823 302 K N 0.686 121.032 120.400 -0.091 0.000 2.399 302 K HA 0.116 4.450 4.320 0.023 0.000 0.196 302 K C -0.038 176.515 176.600 -0.080 0.000 1.117 302 K CA 0.417 56.662 56.287 -0.069 0.000 0.965 302 K CB 0.577 33.049 32.500 -0.047 0.000 0.983 302 K HN 0.360 nan 8.250 nan 0.000 0.531 303 T N 2.240 116.729 114.554 -0.109 0.000 2.744 303 T HA 0.210 4.574 4.350 0.023 0.000 0.291 303 T C -0.472 174.101 174.700 -0.211 0.000 0.957 303 T CA -0.279 61.757 62.100 -0.108 0.000 1.002 303 T CB 1.467 70.303 68.868 -0.053 0.000 0.919 303 T HN 0.119 nan 8.240 nan 0.000 0.468 304 Q N 1.937 121.643 119.800 -0.157 0.000 2.454 304 Q HA 0.289 4.643 4.340 0.023 0.000 0.247 304 Q C -0.085 175.788 176.000 -0.211 0.000 1.028 304 Q CA -0.238 55.456 55.803 -0.182 0.000 0.910 304 Q CB 0.491 29.186 28.738 -0.072 0.000 1.276 304 Q HN 0.508 nan 8.270 nan 0.000 0.489 305 F N 0.106 120.035 119.950 -0.034 0.000 2.173 305 F HA 0.089 4.629 4.527 0.022 0.000 0.280 305 F C 0.439 176.194 175.800 -0.075 0.000 1.175 305 F CA -0.538 57.432 58.000 -0.049 0.000 1.166 305 F CB 0.044 39.024 39.000 -0.034 0.000 1.589 305 F HN 0.309 nan 8.300 nan 0.000 0.513 306 L N 2.124 123.451 121.223 0.173 0.000 2.455 306 L HA 0.132 4.486 4.340 0.023 0.000 0.272 306 L C 0.032 176.876 176.870 -0.043 0.000 1.174 306 L CA 0.125 54.982 54.840 0.029 0.000 0.869 306 L CB -0.378 41.685 42.059 0.008 0.000 1.130 306 L HN 0.325 nan 8.230 nan 0.000 0.474 307 K N 2.784 123.138 120.400 -0.077 0.000 2.306 307 K HA 0.466 4.800 4.320 0.023 0.000 0.236 307 K C -0.604 175.932 176.600 -0.106 0.000 1.013 307 K CA -0.950 55.217 56.287 -0.199 0.000 0.857 307 K CB 0.902 33.314 32.500 -0.147 0.000 1.214 307 K HN 0.049 nan 8.250 nan 0.000 0.449 308 F N 0.652 120.599 119.950 -0.005 0.000 2.629 308 F HA 0.126 4.667 4.527 0.024 0.000 0.377 308 F C 1.739 177.538 175.800 -0.002 0.000 1.101 308 F CA 1.565 59.562 58.000 -0.006 0.000 1.301 308 F CB -0.671 38.321 39.000 -0.014 0.000 1.062 308 F HN 0.885 nan 8.300 nan 0.000 0.583 309 G N 1.401 110.321 108.800 0.200 0.000 2.284 309 G HA2 -0.254 3.720 3.960 0.023 0.000 0.230 309 G HA3 -0.254 3.720 3.960 0.023 0.000 0.230 309 G C 0.126 175.068 174.900 0.070 0.000 1.021 309 G CA -0.140 45.024 45.100 0.107 0.000 0.619 309 G HN 0.564 nan 8.290 nan 0.000 0.510 310 D N 0.573 121.010 120.400 0.061 0.000 2.449 310 D HA 0.425 5.079 4.640 0.023 0.000 0.236 310 D C 0.385 176.702 176.300 0.028 0.000 1.149 310 D CA 0.613 54.631 54.000 0.029 0.000 0.878 310 D CB 1.561 42.365 40.800 0.007 0.000 1.198 310 D HN 0.307 nan 8.370 nan 0.000 0.446 311 V N 2.624 122.546 119.914 0.013 0.000 2.531 311 V HA 0.319 4.453 4.120 0.023 0.000 0.301 311 V C 0.140 176.230 176.094 -0.007 0.000 1.034 311 V CA -0.821 61.486 62.300 0.012 0.000 0.865 311 V CB 2.129 33.966 31.823 0.023 0.000 0.995 311 V HN 0.215 nan 8.190 nan 0.000 0.424 312 V N 5.290 125.196 119.914 -0.013 0.000 2.581 312 V HA 0.637 4.771 4.120 0.023 0.000 0.303 312 V C -0.069 176.019 176.094 -0.010 0.000 1.041 312 V CA -0.668 61.616 62.300 -0.027 0.000 0.907 312 V CB 2.049 33.843 31.823 -0.048 0.000 0.994 312 V HN 0.892 nan 8.190 nan 0.000 0.442 313 R N 4.171 124.675 120.500 0.006 0.000 2.621 313 R HA 0.765 5.119 4.340 0.023 0.000 0.292 313 R C -1.774 174.547 176.300 0.035 0.000 0.969 313 R CA -0.585 55.527 56.100 0.020 0.000 0.887 313 R CB 1.663 31.986 30.300 0.039 0.000 1.180 313 R HN 0.705 nan 8.270 nan 0.000 0.450 314 I N 4.322 124.907 120.570 0.024 0.000 2.512 314 I HA 0.317 4.501 4.170 0.023 0.000 0.287 314 I C -0.618 175.524 176.117 0.041 0.000 1.069 314 I CA -0.367 60.955 61.300 0.036 0.000 1.056 314 I CB 1.950 39.946 38.000 -0.008 0.000 1.229 314 I HN 0.762 nan 8.210 nan 0.000 0.429 318 D N 0.408 120.842 120.400 0.056 0.000 2.414 318 D HA 0.152 4.806 4.640 0.023 0.000 0.259 318 D C 0.832 177.188 176.300 0.094 0.000 1.269 318 D CA -0.290 53.758 54.000 0.080 0.000 1.028 318 D CB 0.561 41.400 40.800 0.064 0.000 1.093 318 D HN 0.463 nan 8.370 nan 0.000 0.545 319 R N -1.509 119.047 120.500 0.093 0.000 2.153 319 R HA -0.154 4.200 4.340 0.023 0.000 0.252 319 R C 1.703 178.057 176.300 0.089 0.000 1.158 319 R CA 2.197 58.348 56.100 0.086 0.000 0.975 319 R CB -0.649 29.695 30.300 0.073 0.000 0.871 319 R HN 0.779 nan 8.270 nan 0.000 0.450 320 T N -3.812 110.820 114.554 0.130 0.000 3.107 320 T HA 0.226 4.590 4.350 0.023 0.000 0.249 320 T C 1.120 175.866 174.700 0.076 0.000 1.096 320 T CA 0.394 62.596 62.100 0.171 0.000 1.012 320 T CB 0.920 69.963 68.868 0.291 0.000 0.977 320 T HN 0.402 nan 8.240 nan 0.000 0.527 321 G N 1.578 110.392 108.800 0.024 0.000 2.136 321 G HA2 -0.193 3.781 3.960 0.023 0.000 0.242 321 G HA3 -0.193 3.781 3.960 0.023 0.000 0.242 321 G C -0.194 174.552 174.900 -0.256 0.000 0.989 321 G CA -0.165 44.866 45.100 -0.116 0.000 0.682 321 G HN 0.742 nan 8.290 nan 0.000 0.522 322 H N 0.143 119.203 119.070 -0.015 0.000 2.458 322 H HA 0.523 5.093 4.556 0.023 0.000 0.330 322 H C 0.343 175.645 175.328 -0.044 0.000 1.111 322 H CA 0.060 56.093 56.048 -0.025 0.000 1.245 322 H CB 1.742 31.488 29.762 -0.026 0.000 1.456 322 H HN 0.178 nan 8.280 nan 0.000 0.488 323 S N 2.043 117.775 115.700 0.053 0.000 2.537 323 S HA 0.025 4.509 4.470 0.023 0.000 0.286 323 S C 1.406 175.999 174.600 -0.011 0.000 1.299 323 S CA -0.425 57.785 58.200 0.015 0.000 1.067 323 S CB -0.048 63.169 63.200 0.028 0.000 0.864 323 S HN 0.491 nan 8.310 nan 0.000 0.494 324 I N 4.004 124.534 120.570 -0.067 0.000 2.494 324 I HA 0.057 4.241 4.170 0.023 0.000 0.250 324 I C 0.863 176.741 176.117 -0.399 0.000 1.112 324 I CA 0.961 62.082 61.300 -0.299 0.000 1.438 324 I CB -0.074 37.607 38.000 -0.532 0.000 1.111 324 I HN 0.633 nan 8.210 nan 0.000 0.431 325 F N 0.427 120.377 119.950 0.000 0.000 2.706 325 F HA 0.461 5.002 4.527 0.023 0.000 0.308 325 F C 1.289 177.106 175.800 0.029 0.000 1.095 325 F CA 0.226 58.227 58.000 0.002 0.000 1.244 325 F CB 0.066 39.069 39.000 0.005 0.000 1.063 325 F HN 0.074 nan 8.300 nan 0.000 0.582 326 G N 0.976 109.885 108.800 0.181 0.000 2.760 326 G HA2 0.168 4.142 3.960 0.023 0.000 0.246 326 G HA3 0.168 4.142 3.960 0.023 0.000 0.246 326 G C -0.805 174.169 174.900 0.123 0.000 1.359 326 G CA -0.701 44.490 45.100 0.153 0.000 0.861 326 G HN 0.638 nan 8.290 nan 0.000 0.541 327 A N -0.587 122.276 122.820 0.071 0.000 2.331 327 A HA 0.776 5.110 4.320 0.023 0.000 0.320 327 A C 0.197 177.779 177.584 -0.004 0.000 1.138 327 A CA -0.513 51.544 52.037 0.033 0.000 0.790 327 A CB 0.786 19.796 19.000 0.018 0.000 1.206 327 A HN 1.132 nan 8.150 nan 0.000 0.470 328 I N 1.784 122.346 120.570 -0.012 0.000 2.471 328 I HA 0.238 4.422 4.170 0.023 0.000 0.286 328 I C 0.426 176.519 176.117 -0.040 0.000 1.079 328 I CA 0.505 61.779 61.300 -0.044 0.000 1.398 328 I CB 0.822 38.782 38.000 -0.067 0.000 1.403 328 I HN 0.775 nan 8.210 nan 0.000 0.530 329 E N 6.906 127.073 120.200 -0.056 0.000 2.302 329 E HA 0.367 4.730 4.350 0.023 0.000 0.263 329 E C -1.523 175.058 176.600 -0.032 0.000 0.897 329 E CA -0.608 55.769 56.400 -0.038 0.000 0.809 329 E CB 1.181 30.860 29.700 -0.034 0.000 1.270 329 E HN 0.543 nan 8.360 nan 0.000 0.410 330 Q N 2.897 122.687 119.800 -0.016 0.000 2.347 330 Q HA 0.387 4.741 4.340 0.023 0.000 0.271 330 Q C -1.196 174.812 176.000 0.013 0.000 1.064 330 Q CA -0.907 54.894 55.803 -0.004 0.000 0.800 330 Q CB 2.993 31.722 28.738 -0.016 0.000 1.304 330 Q HN 0.228 nan 8.270 nan 0.000 0.438 331 K N 1.824 122.242 120.400 0.030 0.000 2.213 331 K HA 0.414 4.748 4.320 0.023 0.000 0.270 331 K C -0.787 175.852 176.600 0.065 0.000 1.002 331 K CA -0.492 55.822 56.287 0.045 0.000 0.868 331 K CB 1.243 33.771 32.500 0.047 0.000 1.093 331 K HN 0.396 nan 8.250 nan 0.000 0.454 332 V N 2.939 122.906 119.914 0.089 0.000 2.614 332 V HA 0.430 4.563 4.120 0.023 0.000 0.291 332 V C 0.787 177.020 176.094 0.233 0.000 1.049 332 V CA -0.050 62.342 62.300 0.153 0.000 1.038 332 V CB 1.039 32.948 31.823 0.144 0.000 0.980 332 V HN 0.973 nan 8.190 nan 0.000 0.481 333 G N 3.203 112.144 108.800 0.234 0.000 2.695 333 G HA2 0.544 4.518 3.960 0.023 0.000 0.290 333 G HA3 0.544 4.518 3.960 0.023 0.000 0.290 333 G C -1.309 173.443 174.900 -0.246 0.000 1.410 333 G CA -0.961 44.150 45.100 0.019 0.000 0.844 333 G HN 0.657 nan 8.290 nan 0.000 0.478 334 K N 0.355 120.275 120.400 -0.801 0.000 2.312 334 K HA 0.343 4.677 4.320 0.023 0.000 0.287 334 K C -0.895 175.575 176.600 -0.217 0.000 1.062 334 K CA -0.593 55.205 56.287 -0.816 0.000 0.934 334 K CB 0.415 32.304 32.500 -1.019 0.000 1.027 334 K HN 0.467 nan 8.250 nan 0.000 0.478 335 Y N 3.462 123.674 120.300 -0.146 0.000 2.359 335 Y HA 0.163 4.727 4.550 0.023 0.000 0.330 335 Y C -0.506 175.358 175.900 -0.060 0.000 1.143 335 Y CA 0.222 58.289 58.100 -0.055 0.000 1.318 335 Y CB 0.763 39.242 38.460 0.031 0.000 1.234 335 Y HN 0.707 nan 8.280 nan 0.000 0.522 336 E N 5.330 125.138 120.200 -0.653 0.000 2.366 336 E HA 0.453 4.817 4.350 0.023 0.000 0.278 336 E C -1.059 175.159 176.600 -0.637 0.000 0.923 336 E CA -0.991 55.090 56.400 -0.531 0.000 0.761 336 E CB 1.769 31.303 29.700 -0.277 0.000 1.231 336 E HN 0.701 nan 8.360 nan 0.000 0.443 337 R N 0.000 120.249 120.500 -0.418 0.000 2.786 337 R HA 0.000 4.354 4.340 0.023 0.000 0.208 337 R CA 0.000 55.932 56.100 -0.281 0.000 0.921 337 R CB 0.000 30.189 30.300 -0.186 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535