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 2xgz_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGANT GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK IKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD RLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKLLH 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 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 V N 3.236 123.192 119.914 0.070 0.000 2.470 2 V HA 0.334 4.458 4.120 0.007 0.000 0.276 2 V C 1.465 177.616 176.094 0.095 0.000 1.040 2 V CA 1.019 63.391 62.300 0.119 0.000 1.008 2 V CB 0.882 32.847 31.823 0.236 0.000 0.990 2 V HN 1.297 nan 8.190 nan 0.000 0.477 3 S N 3.176 118.926 115.700 0.083 0.000 2.497 3 S HA 0.264 4.738 4.470 0.007 0.000 0.218 3 S C 0.449 175.087 174.600 0.064 0.000 1.023 3 S CA -0.177 58.060 58.200 0.061 0.000 0.913 3 S CB 0.358 63.584 63.200 0.044 0.000 0.800 3 S HN 0.648 nan 8.310 nan 0.000 0.505 4 K N 0.554 120.997 120.400 0.072 0.000 2.542 4 K HA 0.587 4.911 4.320 0.007 0.000 0.259 4 K C -2.229 174.410 176.600 0.064 0.000 0.932 4 K CA -0.569 55.758 56.287 0.067 0.000 0.820 4 K CB 2.474 35.000 32.500 0.043 0.000 1.345 4 K HN 0.051 nan 8.250 nan 0.000 0.432 5 V N 4.080 124.033 119.914 0.064 0.000 2.531 5 V HA 0.503 4.627 4.120 0.007 0.000 0.301 5 V C -1.371 174.792 176.094 0.114 0.000 1.034 5 V CA -0.778 61.533 62.300 0.018 0.000 0.865 5 V CB 1.388 33.152 31.823 -0.099 0.000 0.995 5 V HN 0.757 nan 8.190 nan 0.000 0.424 6 Y N 3.216 123.488 120.300 -0.047 0.000 2.534 6 Y HA 0.817 5.371 4.550 0.007 0.000 0.345 6 Y C -0.397 175.479 175.900 -0.040 0.000 1.031 6 Y CA -0.579 57.502 58.100 -0.032 0.000 1.022 6 Y CB 2.060 40.508 38.460 -0.021 0.000 1.292 6 Y HN 0.804 nan 8.280 nan 0.000 0.459 7 A N 5.636 127.925 122.820 -0.885 0.000 2.454 7 A HA 0.964 5.288 4.320 0.007 0.000 0.302 7 A C -1.361 175.714 177.584 -0.848 0.000 1.079 7 A CA -0.929 50.721 52.037 -0.644 0.000 0.731 7 A CB 1.715 20.505 19.000 -0.350 0.000 1.299 7 A HN 0.904 nan 8.150 nan 0.000 0.413 8 R N -0.103 120.148 120.500 -0.415 0.000 2.799 8 R HA 0.758 5.102 4.340 0.007 0.000 0.270 8 R C -0.843 175.344 176.300 -0.188 0.000 1.010 8 R CA -0.462 55.495 56.100 -0.239 0.000 0.916 8 R CB 1.446 31.718 30.300 -0.046 0.000 1.228 8 R HN 0.562 nan 8.270 nan 0.000 0.469 9 S N 0.723 116.317 115.700 -0.178 0.000 2.513 9 S HA 0.506 4.980 4.470 0.007 0.000 0.276 9 S C -0.011 174.461 174.600 -0.214 0.000 1.254 9 S CA -0.420 57.618 58.200 -0.271 0.000 1.053 9 S CB 0.656 63.618 63.200 -0.396 0.000 0.958 9 S HN 0.535 nan 8.310 nan 0.000 0.491 10 V N 3.322 123.082 119.914 -0.258 0.000 3.156 10 V HA 0.714 4.838 4.120 0.007 0.000 0.311 10 V C -1.711 174.202 176.094 -0.301 0.000 1.208 10 V CA -1.111 61.107 62.300 -0.136 0.000 1.063 10 V CB 0.916 32.731 31.823 -0.013 0.000 1.098 10 V HN 0.784 nan 8.190 nan 0.000 0.452 11 Y N 1.060 121.335 120.300 -0.042 0.000 2.360 11 Y HA 0.599 5.151 4.550 0.003 0.000 0.337 11 Y C 0.306 176.189 175.900 -0.028 0.000 1.039 11 Y CA -0.451 57.626 58.100 -0.039 0.000 1.109 11 Y CB 1.371 39.836 38.460 0.007 0.000 1.201 11 Y HN 0.972 nan 8.280 nan 0.000 0.458 12 D N -0.579 119.866 120.400 0.075 0.000 2.447 12 D HA 0.040 4.684 4.640 0.007 0.000 0.265 12 D C 1.070 177.419 176.300 0.082 0.000 1.250 12 D CA -0.288 53.743 54.000 0.052 0.000 1.046 12 D CB 0.601 41.401 40.800 0.000 0.000 1.095 12 D HN 0.426 nan 8.370 nan 0.000 0.555 13 S N -1.124 114.609 115.700 0.054 0.000 2.507 13 S HA -0.085 4.389 4.470 0.007 0.000 0.235 13 S C 1.322 175.951 174.600 0.049 0.000 0.988 13 S CA 0.232 58.463 58.200 0.053 0.000 0.944 13 S CB -0.377 62.848 63.200 0.042 0.000 0.762 13 S HN 0.499 nan 8.310 nan 0.000 0.526 14 R N 0.395 120.924 120.500 0.049 0.000 2.362 14 R HA 0.289 4.633 4.340 0.007 0.000 0.227 14 R C 1.280 177.628 176.300 0.078 0.000 0.905 14 R CA 0.377 56.505 56.100 0.047 0.000 1.067 14 R CB 0.134 30.449 30.300 0.025 0.000 1.078 14 R HN 0.544 nan 8.270 nan 0.000 0.516 15 G N 1.577 110.452 108.800 0.124 0.000 2.136 15 G HA2 -0.282 3.682 3.960 0.007 0.000 0.242 15 G HA3 -0.282 3.682 3.960 0.007 0.000 0.242 15 G C -0.445 174.642 174.900 0.312 0.000 0.989 15 G CA -0.057 45.170 45.100 0.211 0.000 0.682 15 G HN 0.400 nan 8.290 nan 0.000 0.522 16 N N 1.186 119.988 118.700 0.170 0.000 2.443 16 N HA 0.572 5.316 4.740 0.007 0.000 0.295 16 N C -2.702 172.705 175.510 -0.172 0.000 1.076 16 N CA -1.794 51.281 53.050 0.041 0.000 0.919 16 N CB 1.668 40.152 38.487 -0.004 0.000 1.176 16 N HN 0.013 nan 8.380 nan 0.000 0.487 17 P HA 0.055 nan 4.420 nan 0.000 0.269 17 P C -0.538 176.497 177.300 -0.442 0.000 1.215 17 P CA 0.087 62.728 63.100 -0.764 0.000 0.780 17 P CB 0.895 31.911 31.700 -1.139 0.000 0.898 18 T N 0.642 114.960 114.554 -0.393 0.000 2.816 18 T HA 0.411 4.765 4.350 0.007 0.000 0.299 18 T C -1.252 173.303 174.700 -0.242 0.000 1.230 18 T CA -0.600 61.347 62.100 -0.255 0.000 1.007 18 T CB 0.799 69.573 68.868 -0.158 0.000 1.289 18 T HN -0.040 nan 8.240 nan 0.000 0.508 19 V N 2.746 122.550 119.914 -0.183 0.000 2.465 19 V HA 0.509 4.633 4.120 0.007 0.000 0.279 19 V C 0.191 176.207 176.094 -0.131 0.000 1.045 19 V CA -0.401 61.797 62.300 -0.170 0.000 0.938 19 V CB 1.195 32.928 31.823 -0.149 0.000 0.986 19 V HN 0.846 nan 8.190 nan 0.000 0.467 20 E N 4.049 124.173 120.200 -0.127 0.000 2.176 20 E HA 0.629 4.983 4.350 0.007 0.000 0.267 20 E C -1.675 174.870 176.600 -0.092 0.000 0.893 20 E CA -0.502 55.849 56.400 -0.082 0.000 0.761 20 E CB 2.031 31.702 29.700 -0.047 0.000 1.133 20 E HN 0.454 nan 8.360 nan 0.000 0.409 21 V N 4.089 123.964 119.914 -0.066 0.000 2.628 21 V HA 0.378 4.502 4.120 0.007 0.000 0.306 21 V C -0.534 175.561 176.094 0.002 0.000 1.045 21 V CA -0.673 61.588 62.300 -0.064 0.000 0.905 21 V CB 1.850 33.617 31.823 -0.093 0.000 0.997 21 V HN 0.761 nan 8.190 nan 0.000 0.436 22 E N 3.504 123.731 120.200 0.046 0.000 2.199 22 E HA 0.552 4.906 4.350 0.007 0.000 0.265 22 E C -1.330 175.316 176.600 0.076 0.000 0.882 22 E CA -0.620 55.831 56.400 0.085 0.000 0.759 22 E CB 2.815 32.593 29.700 0.129 0.000 1.148 22 E HN 0.496 nan 8.360 nan 0.000 0.412 23 L N 2.598 123.876 121.223 0.092 0.000 2.325 23 L HA 0.435 4.779 4.340 0.007 0.000 0.281 23 L C -0.911 176.062 176.870 0.172 0.000 1.004 23 L CA -0.197 54.696 54.840 0.088 0.000 0.823 23 L CB 1.611 43.699 42.059 0.050 0.000 1.236 23 L HN 0.441 nan 8.230 nan 0.000 0.415 24 T N 2.826 117.451 114.554 0.119 0.000 2.795 24 T HA 0.592 4.946 4.350 0.007 0.000 0.282 24 T C 0.068 174.856 174.700 0.146 0.000 0.980 24 T CA -0.349 61.817 62.100 0.110 0.000 1.012 24 T CB 1.348 70.238 68.868 0.037 0.000 0.936 24 T HN 0.778 nan 8.240 nan 0.000 0.457 25 T N -0.877 113.797 114.554 0.200 0.000 2.693 25 T HA 0.402 4.756 4.350 0.007 0.000 0.278 25 T C 1.252 176.029 174.700 0.130 0.000 0.994 25 T CA -0.781 61.418 62.100 0.165 0.000 1.033 25 T CB 1.293 70.274 68.868 0.189 0.000 1.342 25 T HN 0.433 nan 8.240 nan 0.000 0.538 26 E N 0.515 120.775 120.200 0.100 0.000 2.204 26 E HA -0.111 4.243 4.350 0.007 0.000 0.194 26 E C 1.218 177.872 176.600 0.090 0.000 0.989 26 E CA 0.908 57.350 56.400 0.070 0.000 0.824 26 E CB -0.249 29.479 29.700 0.046 0.000 0.756 26 E HN 0.518 nan 8.360 nan 0.000 0.477 27 K N 0.941 121.441 120.400 0.166 0.000 2.432 27 K HA 0.165 4.489 4.320 0.007 0.000 0.196 27 K C 1.156 177.852 176.600 0.159 0.000 1.038 27 K CA 0.840 57.256 56.287 0.216 0.000 0.986 27 K CB 0.518 33.205 32.500 0.312 0.000 0.782 27 K HN 0.358 nan 8.250 nan 0.000 0.485 28 G N -0.215 108.616 108.800 0.052 0.000 2.270 28 G HA2 -0.089 3.875 3.960 0.007 0.000 0.268 28 G HA3 -0.089 3.875 3.960 0.007 0.000 0.268 28 G C -1.547 173.062 174.900 -0.485 0.000 1.312 28 G CA -0.642 44.305 45.100 -0.256 0.000 1.050 28 G HN -0.123 nan 8.290 nan 0.000 0.474 29 V N 0.633 120.133 119.914 -0.689 0.000 2.435 29 V HA 0.752 4.876 4.120 0.007 0.000 0.290 29 V C -0.812 174.816 176.094 -0.775 0.000 1.030 29 V CA -0.378 61.622 62.300 -0.500 0.000 0.881 29 V CB 1.010 32.692 31.823 -0.236 0.000 0.983 29 V HN 0.589 nan 8.190 nan 0.000 0.445 30 F N 3.567 123.525 119.950 0.013 0.000 2.493 30 F HA 0.676 5.209 4.527 0.011 0.000 0.329 30 F C 0.168 175.979 175.800 0.018 0.000 1.126 30 F CA -0.618 57.393 58.000 0.018 0.000 0.937 30 F CB 1.757 40.767 39.000 0.017 0.000 1.146 30 F HN 0.341 nan 8.300 nan 0.000 0.442 31 R N 1.563 122.165 120.500 0.170 0.000 2.637 31 R HA 0.757 5.101 4.340 0.007 0.000 0.291 31 R C -1.166 175.192 176.300 0.097 0.000 0.963 31 R CA -0.438 55.721 56.100 0.098 0.000 0.901 31 R CB 1.929 32.267 30.300 0.062 0.000 1.160 31 R HN 0.701 nan 8.270 nan 0.000 0.457 32 S N 4.437 120.164 115.700 0.045 0.000 2.538 32 S HA 0.580 5.054 4.470 0.007 0.000 0.288 32 S C -0.861 173.732 174.600 -0.012 0.000 1.108 32 S CA -0.749 57.458 58.200 0.013 0.000 0.971 32 S CB 0.907 64.077 63.200 -0.049 0.000 1.041 32 S HN 0.534 nan 8.310 nan 0.000 0.483 33 I N 3.660 124.227 120.570 -0.006 0.000 2.433 33 I HA 0.483 4.657 4.170 0.007 0.000 0.292 33 I C -0.618 175.476 176.117 -0.038 0.000 1.001 33 I CA -1.158 60.129 61.300 -0.023 0.000 1.119 33 I CB 2.035 40.035 38.000 -0.001 0.000 1.289 33 I HN 0.266 nan 8.210 nan 0.000 0.438 34 V N 7.133 127.010 119.914 -0.061 0.000 2.509 34 V HA 0.322 4.446 4.120 0.007 0.000 0.284 34 V C -1.873 174.192 176.094 -0.048 0.000 1.047 34 V CA -1.487 60.773 62.300 -0.067 0.000 0.952 34 V CB 1.175 32.946 31.823 -0.085 0.000 0.988 34 V HN 0.611 nan 8.190 nan 0.000 0.469 35 P HA 0.189 nan 4.420 nan 0.000 0.274 35 P C -0.178 177.099 177.300 -0.038 0.000 1.256 35 P CA -0.278 62.810 63.100 -0.020 0.000 0.795 35 P CB 0.622 32.323 31.700 0.003 0.000 1.038 36 S N -0.741 114.936 115.700 -0.038 0.000 2.593 36 S HA 0.524 4.998 4.470 0.007 0.000 0.269 36 S C 0.842 175.421 174.600 -0.034 0.000 1.334 36 S CA 0.391 58.564 58.200 -0.045 0.000 1.015 36 S CB 0.415 63.588 63.200 -0.044 0.000 0.912 36 S HN 0.770 nan 8.310 nan 0.000 0.541 37 G N -0.126 108.654 108.800 -0.033 0.000 3.187 37 G HA2 0.704 4.668 3.960 0.007 0.000 0.175 37 G HA3 0.704 4.668 3.960 0.007 0.000 0.175 37 G C -1.463 173.426 174.900 -0.018 0.000 1.112 37 G CA -0.059 45.027 45.100 -0.023 0.000 0.821 37 G HN 0.937 nan 8.290 nan 0.000 0.636 38 A N -0.500 122.311 122.820 -0.016 0.000 2.355 38 A HA 0.612 4.936 4.320 0.007 0.000 0.317 38 A C 0.159 177.733 177.584 -0.016 0.000 1.094 38 A CA -0.065 51.965 52.037 -0.012 0.000 0.764 38 A CB 1.103 20.099 19.000 -0.007 0.000 1.230 38 A HN 0.863 nan 8.150 nan 0.000 0.448 39 N N 0.176 118.867 118.700 -0.014 0.000 2.236 39 N HA 0.120 4.864 4.740 0.007 0.000 0.196 39 N C 0.192 175.694 175.510 -0.014 0.000 1.114 39 N CA 0.624 53.665 53.050 -0.015 0.000 0.859 39 N CB 0.584 39.064 38.487 -0.012 0.000 0.982 39 N HN 0.628 nan 8.380 nan 0.000 0.493 40 T N -3.720 110.826 114.554 -0.013 0.000 2.864 40 T HA 0.791 5.145 4.350 0.007 0.000 0.299 40 T C -0.087 174.601 174.700 -0.020 0.000 1.166 40 T CA -0.283 61.807 62.100 -0.017 0.000 1.007 40 T CB 1.907 70.769 68.868 -0.011 0.000 1.219 40 T HN 0.412 nan 8.240 nan 0.000 0.506 41 G N -0.060 108.722 108.800 -0.031 0.000 2.362 41 G HA2 0.429 4.393 3.960 0.007 0.000 0.656 41 G HA3 0.429 4.393 3.960 0.007 0.000 0.656 41 G C -0.712 174.142 174.900 -0.077 0.000 1.376 41 G CA -0.318 44.758 45.100 -0.041 0.000 0.971 41 G HN 1.960 nan 8.290 nan 0.000 0.636 42 V N -2.073 117.765 119.914 -0.125 0.000 2.743 42 V HA 0.807 4.931 4.120 0.007 0.000 0.301 42 V C 1.322 177.282 176.094 -0.223 0.000 1.057 42 V CA 1.170 63.293 62.300 -0.296 0.000 1.006 42 V CB 0.871 32.391 31.823 -0.504 0.000 1.024 42 V HN 1.811 nan 8.190 nan 0.000 0.473 43 H N -0.532 118.536 119.070 -0.004 0.000 4.723 43 H HA -0.207 4.353 4.556 0.007 0.000 0.103 43 H C 0.674 175.995 175.328 -0.013 0.000 0.619 43 H CA 1.898 57.942 56.048 -0.006 0.000 1.203 43 H CB -0.972 28.790 29.762 -0.000 0.000 0.604 43 H HN 1.002 nan 8.280 nan 0.000 0.623 44 E N 2.166 122.408 120.200 0.070 0.000 2.250 44 E HA 0.732 5.086 4.350 0.007 0.000 0.265 44 E C 0.019 176.624 176.600 0.009 0.000 1.033 44 E CA -0.402 56.020 56.400 0.037 0.000 0.888 44 E CB 1.880 31.597 29.700 0.027 0.000 1.151 44 E HN 0.351 nan 8.360 nan 0.000 0.412 45 A N 2.479 125.300 122.820 0.001 0.000 2.425 45 A HA 0.328 4.652 4.320 0.007 0.000 0.249 45 A C -0.121 177.454 177.584 -0.015 0.000 1.084 45 A CA -0.429 51.602 52.037 -0.010 0.000 0.781 45 A CB 0.036 19.028 19.000 -0.013 0.000 1.019 45 A HN 0.566 nan 8.150 nan 0.000 0.490 46 L N 2.618 123.829 121.223 -0.020 0.000 2.296 46 L HA 0.331 4.675 4.340 0.007 0.000 0.286 46 L C 0.674 177.528 176.870 -0.027 0.000 1.023 46 L CA -0.567 54.260 54.840 -0.023 0.000 0.812 46 L CB 1.315 43.360 42.059 -0.024 0.000 1.223 46 L HN 0.965 nan 8.230 nan 0.000 0.421 47 E N 3.368 123.550 120.200 -0.029 0.000 2.374 47 E HA 0.297 4.651 4.350 0.007 0.000 0.260 47 E C -0.589 175.993 176.600 -0.030 0.000 1.101 47 E CA -0.698 55.681 56.400 -0.036 0.000 0.907 47 E CB 1.570 31.243 29.700 -0.045 0.000 1.014 47 E HN 0.507 nan 8.360 nan 0.000 0.427 48 M N 2.358 121.940 119.600 -0.031 0.000 2.157 48 M HA 0.261 4.745 4.480 0.007 0.000 0.354 48 M C -0.909 175.384 176.300 -0.011 0.000 1.170 48 M CA -0.434 54.858 55.300 -0.013 0.000 1.060 48 M CB 0.688 33.287 32.600 -0.002 0.000 1.615 48 M HN 0.431 nan 8.290 nan 0.000 0.460 49 R N 2.991 123.497 120.500 0.010 0.000 2.778 49 R HA 0.293 4.637 4.340 0.007 0.000 0.277 49 R C -0.239 176.110 176.300 0.082 0.000 0.977 49 R CA -0.662 55.444 56.100 0.011 0.000 0.950 49 R CB 1.391 31.691 30.300 -0.000 0.000 1.165 49 R HN 0.705 nan 8.270 nan 0.000 0.474 50 D N 0.517 120.964 120.400 0.078 0.000 2.194 50 D HA 0.013 4.657 4.640 0.007 0.000 0.204 50 D C 1.086 177.473 176.300 0.145 0.000 0.964 50 D CA 1.367 55.456 54.000 0.149 0.000 0.846 50 D CB 0.103 40.895 40.800 -0.012 0.000 0.962 50 D HN 0.916 nan 8.370 nan 0.000 0.490 51 G N 1.492 110.348 108.800 0.094 0.000 2.187 51 G HA2 -0.288 3.676 3.960 0.007 0.000 0.261 51 G HA3 -0.288 3.676 3.960 0.007 0.000 0.261 51 G C -0.032 174.915 174.900 0.078 0.000 1.000 51 G CA 0.447 45.593 45.100 0.077 0.000 0.718 51 G HN 0.353 nan 8.290 nan 0.000 0.519 52 D N 0.251 120.705 120.400 0.089 0.000 2.393 52 D HA 0.333 4.977 4.640 0.007 0.000 0.232 52 D C 1.638 177.978 176.300 0.066 0.000 1.192 52 D CA -0.564 53.481 54.000 0.074 0.000 0.882 52 D CB 0.426 41.269 40.800 0.072 0.000 1.038 52 D HN 0.068 nan 8.370 nan 0.000 0.499 53 K N 1.468 121.897 120.400 0.048 0.000 2.360 53 K HA -0.086 4.237 4.320 0.007 0.000 0.201 53 K C 1.501 178.115 176.600 0.023 0.000 1.046 53 K CA 0.579 56.890 56.287 0.040 0.000 0.945 53 K CB -0.130 32.389 32.500 0.031 0.000 0.750 53 K HN 0.460 nan 8.250 nan 0.000 0.464 54 S N -0.210 115.495 115.700 0.009 0.000 2.593 54 S HA 0.103 4.577 4.470 0.007 0.000 0.217 54 S C 0.341 174.901 174.600 -0.066 0.000 0.966 54 S CA -0.019 58.167 58.200 -0.023 0.000 0.914 54 S CB 0.168 63.352 63.200 -0.027 0.000 0.776 54 S HN -0.043 nan 8.310 nan 0.000 0.523 55 K N 0.628 121.006 120.400 -0.037 0.000 2.507 55 K HA 0.371 4.695 4.320 0.007 0.000 0.252 55 K C -0.916 175.747 176.600 0.105 0.000 0.943 55 K CA -0.584 55.629 56.287 -0.123 0.000 0.808 55 K CB 0.803 33.240 32.500 -0.105 0.000 1.142 55 K HN 0.149 nan 8.250 nan 0.000 0.426 56 W N 4.910 126.221 121.300 0.019 0.000 4.849 56 W HA -0.289 4.371 4.660 0.000 0.000 0.358 56 W C -0.406 176.123 176.519 0.018 0.000 1.331 56 W CA 0.512 57.874 57.345 0.027 0.000 0.844 56 W CB -1.620 27.840 29.460 0.000 0.000 2.434 56 W HN 0.780 nan 8.180 nan 0.000 1.458 57 M N -1.925 117.775 119.600 0.166 0.000 2.818 57 M HA -0.252 4.232 4.480 0.007 0.000 0.194 57 M C 1.392 177.754 176.300 0.103 0.000 0.586 57 M CA 2.384 57.750 55.300 0.110 0.000 0.664 57 M CB -2.594 30.068 32.600 0.103 0.000 2.418 57 M HN 1.034 nan 8.290 nan 0.000 0.517 58 G N -0.278 108.597 108.800 0.125 0.000 2.176 58 G HA2 -0.308 3.656 3.960 0.007 0.000 0.253 58 G HA3 -0.308 3.656 3.960 0.007 0.000 0.253 58 G C 0.623 175.582 174.900 0.100 0.000 0.979 58 G CA 0.625 45.786 45.100 0.103 0.000 0.641 58 G HN 0.539 nan 8.290 nan 0.000 0.530 59 K N 0.769 121.243 120.400 0.122 0.000 2.498 59 K HA 0.391 4.715 4.320 0.007 0.000 0.207 59 K C 1.458 178.024 176.600 -0.056 0.000 1.033 59 K CA 0.086 56.397 56.287 0.039 0.000 1.138 59 K CB 0.754 33.270 32.500 0.027 0.000 0.860 59 K HN 0.390 nan 8.250 nan 0.000 0.490 60 G N 0.711 109.524 108.800 0.021 0.000 2.614 60 G HA2 0.122 4.086 3.960 0.007 0.000 0.239 60 G HA3 0.122 4.086 3.960 0.007 0.000 0.239 60 G C 0.653 175.387 174.900 -0.275 0.000 1.240 60 G CA -0.362 44.617 45.100 -0.203 0.000 0.842 60 G HN 0.142 nan 8.290 nan 0.000 0.584 61 V N 0.260 119.913 119.914 -0.435 0.000 3.006 61 V HA 0.297 4.421 4.120 0.007 0.000 0.357 61 V C 1.692 177.640 176.094 -0.242 0.000 1.377 61 V CA -0.121 62.007 62.300 -0.287 0.000 1.198 61 V CB -0.513 31.131 31.823 -0.299 0.000 1.216 61 V HN 0.614 nan 8.190 nan 0.000 0.520 62 L N -0.302 120.769 121.223 -0.252 0.000 2.131 62 L HA -0.100 4.244 4.340 0.007 0.000 0.210 62 L C 2.608 179.383 176.870 -0.158 0.000 1.092 62 L CA 2.281 56.999 54.840 -0.203 0.000 0.759 62 L CB -0.797 41.161 42.059 -0.170 0.000 0.903 62 L HN 0.479 nan 8.230 nan 0.000 0.435 63 H N -0.570 118.472 119.070 -0.047 0.000 2.326 63 H HA -0.083 4.478 4.556 0.008 0.000 0.301 63 H C 2.390 177.682 175.328 -0.059 0.000 1.081 63 H CA 0.977 57.001 56.048 -0.040 0.000 1.334 63 H CB -0.006 29.739 29.762 -0.029 0.000 1.385 63 H HN 0.357 nan 8.280 nan 0.000 0.504 64 A N 0.607 123.452 122.820 0.041 0.000 1.883 64 A HA -0.177 4.147 4.320 0.007 0.000 0.217 64 A C 2.567 180.113 177.584 -0.064 0.000 1.186 64 A CA 1.833 53.854 52.037 -0.027 0.000 0.624 64 A CB -0.937 18.024 19.000 -0.065 0.000 0.822 64 A HN 0.235 nan 8.150 nan 0.000 0.444 65 V N 0.154 120.008 119.914 -0.101 0.000 2.343 65 V HA -0.271 3.853 4.120 0.007 0.000 0.247 65 V C 2.559 178.591 176.094 -0.104 0.000 1.051 65 V CA 2.481 64.696 62.300 -0.141 0.000 1.036 65 V CB -0.658 31.057 31.823 -0.180 0.000 0.654 65 V HN 0.748 nan 8.190 nan 0.000 0.451 66 K N 0.436 120.806 120.400 -0.049 0.000 2.057 66 K HA -0.189 4.135 4.320 0.007 0.000 0.207 66 K C 1.985 178.583 176.600 -0.003 0.000 1.049 66 K CA 1.771 58.052 56.287 -0.010 0.000 0.931 66 K CB -0.230 32.294 32.500 0.040 0.000 0.714 66 K HN 0.405 nan 8.250 nan 0.000 0.440 67 N N 0.433 119.133 118.700 0.000 0.000 2.149 67 N HA -0.155 4.589 4.740 0.007 0.000 0.188 67 N C 1.738 177.242 175.510 -0.011 0.000 1.019 67 N CA 1.463 54.512 53.050 -0.002 0.000 0.857 67 N CB -0.367 38.117 38.487 -0.006 0.000 0.997 67 N HN 0.046 nan 8.380 nan 0.000 0.426 68 V N 1.845 121.734 119.914 -0.041 0.000 2.261 68 V HA -0.177 3.947 4.120 0.007 0.000 0.246 68 V C 1.937 178.013 176.094 -0.031 0.000 1.047 68 V CA 1.463 63.732 62.300 -0.052 0.000 1.015 68 V CB -0.474 31.284 31.823 -0.108 0.000 0.642 68 V HN 0.311 nan 8.190 nan 0.000 0.446 69 N N 0.246 118.917 118.700 -0.048 0.000 2.188 69 N HA -0.121 4.623 4.740 0.007 0.000 0.184 69 N C 1.382 176.913 175.510 0.034 0.000 1.018 69 N CA 1.562 54.606 53.050 -0.009 0.000 0.858 69 N CB -0.220 38.249 38.487 -0.030 0.000 0.989 69 N HN 0.504 nan 8.380 nan 0.000 0.426 70 D N -0.858 119.559 120.400 0.028 0.000 2.388 70 D HA 0.105 4.749 4.640 0.007 0.000 0.208 70 D C 1.758 178.086 176.300 0.046 0.000 1.035 70 D CA 0.225 54.249 54.000 0.040 0.000 0.875 70 D CB 0.634 41.455 40.800 0.035 0.000 0.984 70 D HN 0.018 nan 8.370 nan 0.000 0.508 71 V N 0.209 120.150 119.914 0.045 0.000 2.870 71 V HA 0.104 4.228 4.120 0.007 0.000 0.232 71 V C 2.288 178.439 176.094 0.095 0.000 1.161 71 V CA 0.072 62.404 62.300 0.053 0.000 1.204 71 V CB -0.092 31.747 31.823 0.028 0.000 1.003 71 V HN -0.027 nan 8.190 nan 0.000 0.499 72 I N 1.198 121.825 120.570 0.096 0.000 2.179 72 I HA -0.199 3.975 4.170 0.007 0.000 0.242 72 I C 2.739 178.994 176.117 0.231 0.000 1.088 72 I CA 1.675 63.082 61.300 0.178 0.000 1.357 72 I CB -0.575 37.495 38.000 0.117 0.000 1.051 72 I HN 0.319 nan 8.210 nan 0.000 0.409 73 A N 1.732 124.629 122.820 0.129 0.000 1.851 73 A HA -0.143 4.181 4.320 0.007 0.000 0.216 73 A C 0.212 177.898 177.584 0.169 0.000 1.195 73 A CA 2.089 54.200 52.037 0.124 0.000 0.622 73 A CB -2.161 16.885 19.000 0.077 0.000 0.831 73 A HN 0.290 nan 8.150 nan 0.000 0.444 74 P HA -0.150 nan 4.420 nan 0.000 0.215 74 P C 1.599 178.992 177.300 0.156 0.000 1.153 74 P CA 2.108 65.283 63.100 0.125 0.000 0.853 74 P CB -0.235 31.522 31.700 0.095 0.000 0.788 75 A N -0.848 122.103 122.820 0.218 0.000 1.898 75 A HA -0.163 4.161 4.320 0.007 0.000 0.216 75 A C 2.180 179.950 177.584 0.309 0.000 1.181 75 A CA 1.198 53.422 52.037 0.310 0.000 0.620 75 A CB -1.770 17.467 19.000 0.395 0.000 0.819 75 A HN 0.106 nan 8.150 nan 0.000 0.442 76 F N 0.596 120.622 119.950 0.126 0.000 2.075 76 F HA -0.149 4.383 4.527 0.008 0.000 0.297 76 F C 2.330 177.996 175.800 -0.223 0.000 1.113 76 F CA 2.000 59.850 58.000 -0.250 0.000 1.218 76 F CB -0.248 38.709 39.000 -0.072 0.000 0.984 76 F HN 0.033 nan 8.300 nan 0.000 0.472 77 V N 0.402 120.440 119.914 0.207 0.000 2.343 77 V HA -0.332 3.792 4.120 0.007 0.000 0.247 77 V C 2.371 178.462 176.094 -0.004 0.000 1.051 77 V CA 2.294 64.662 62.300 0.114 0.000 1.036 77 V CB -0.787 31.108 31.823 0.121 0.000 0.654 77 V HN 0.275 nan 8.190 nan 0.000 0.451 78 K N 0.622 121.027 120.400 0.007 0.000 2.103 78 K HA -0.144 4.180 4.320 0.007 0.000 0.207 78 K C 1.979 178.535 176.600 -0.073 0.000 1.048 78 K CA 1.586 57.867 56.287 -0.009 0.000 0.930 78 K CB -0.390 32.132 32.500 0.037 0.000 0.716 78 K HN 0.447 nan 8.250 nan 0.000 0.444 79 A N 0.815 123.527 122.820 -0.180 0.000 2.168 79 A HA -0.066 4.258 4.320 0.007 0.000 0.215 79 A C 0.583 177.993 177.584 -0.290 0.000 1.152 79 A CA 0.824 52.703 52.037 -0.263 0.000 0.716 79 A CB -0.522 18.169 19.000 -0.515 0.000 0.794 79 A HN 0.649 nan 8.150 nan 0.000 0.465 80 N N -0.783 117.759 118.700 -0.264 0.000 2.705 80 N HA -0.157 4.587 4.740 0.007 0.000 0.255 80 N C -0.530 174.838 175.510 -0.237 0.000 1.008 80 N CA 0.668 53.602 53.050 -0.194 0.000 0.742 80 N CB -1.853 36.569 38.487 -0.108 0.000 0.906 80 N HN 0.554 nan 8.380 nan 0.000 0.541 81 I N -0.142 120.193 120.570 -0.393 0.000 2.575 81 I HA 0.047 4.221 4.170 0.007 0.000 0.285 81 I C 0.910 176.916 176.117 -0.185 0.000 1.085 81 I CA -0.456 60.625 61.300 -0.365 0.000 1.403 81 I CB 0.472 38.083 38.000 -0.649 0.000 1.409 81 I HN 0.196 nan 8.210 nan 0.000 0.557 82 D N 4.980 125.309 120.400 -0.119 0.000 2.352 82 D HA 0.083 4.727 4.640 0.007 0.000 0.245 82 D C 1.032 177.314 176.300 -0.031 0.000 1.224 82 D CA -0.403 53.561 54.000 -0.060 0.000 0.879 82 D CB 1.266 42.041 40.800 -0.043 0.000 1.057 82 D HN 0.370 nan 8.370 nan 0.000 0.491 83 V N 2.623 122.531 119.914 -0.010 0.000 2.594 83 V HA -0.202 3.922 4.120 0.007 0.000 0.253 83 V C 1.868 177.973 176.094 0.019 0.000 1.069 83 V CA 1.183 63.498 62.300 0.025 0.000 1.082 83 V CB -0.709 31.118 31.823 0.006 0.000 0.680 83 V HN 0.407 nan 8.190 nan 0.000 0.469 84 K N 0.556 120.950 120.400 -0.010 0.000 2.280 84 K HA -0.095 4.229 4.320 0.007 0.000 0.202 84 K C 0.904 177.566 176.600 0.103 0.000 1.047 84 K CA 1.226 57.532 56.287 0.033 0.000 0.942 84 K CB -0.227 32.274 32.500 0.002 0.000 0.739 84 K HN 0.487 nan 8.250 nan 0.000 0.457 85 D N 1.093 121.527 120.400 0.056 0.000 2.522 85 D HA -0.011 4.633 4.640 0.007 0.000 0.218 85 D C 0.835 177.174 176.300 0.065 0.000 1.149 85 D CA 0.040 54.070 54.000 0.051 0.000 0.981 85 D CB 0.968 41.779 40.800 0.017 0.000 1.041 85 D HN -0.055 nan 8.370 nan 0.000 0.518 86 Q N 2.811 122.666 119.800 0.091 0.000 2.124 86 Q HA -0.197 4.147 4.340 0.007 0.000 0.202 86 Q C 2.078 178.124 176.000 0.076 0.000 0.977 86 Q CA 2.442 58.304 55.803 0.099 0.000 0.850 86 Q CB -0.106 28.692 28.738 0.101 0.000 0.901 86 Q HN 0.408 nan 8.270 nan 0.000 0.429 87 K N -0.034 120.398 120.400 0.054 0.000 2.063 87 K HA -0.003 4.321 4.320 0.007 0.000 0.208 87 K C 2.141 178.772 176.600 0.053 0.000 1.048 87 K CA 1.631 57.945 56.287 0.044 0.000 0.928 87 K CB -1.383 31.134 32.500 0.028 0.000 0.713 87 K HN 0.481 nan 8.250 nan 0.000 0.442 88 A N 0.508 123.356 122.820 0.045 0.000 1.897 88 A HA 0.088 4.412 4.320 0.007 0.000 0.215 88 A C 2.583 180.208 177.584 0.068 0.000 1.181 88 A CA 1.531 53.592 52.037 0.040 0.000 0.620 88 A CB -0.438 18.563 19.000 0.001 0.000 0.821 88 A HN 0.285 nan 8.150 nan 0.000 0.443 89 V N 0.907 120.867 119.914 0.076 0.000 2.252 89 V HA -0.300 3.824 4.120 0.007 0.000 0.249 89 V C 2.179 178.418 176.094 0.242 0.000 1.056 89 V CA 2.498 64.897 62.300 0.165 0.000 1.022 89 V CB -0.737 31.215 31.823 0.217 0.000 0.641 89 V HN 0.531 nan 8.190 nan 0.000 0.445 90 D N -0.561 119.935 120.400 0.161 0.000 2.149 90 D HA -0.117 4.527 4.640 0.007 0.000 0.201 90 D C 1.919 178.287 176.300 0.115 0.000 0.972 90 D CA 1.104 55.184 54.000 0.133 0.000 0.835 90 D CB -0.373 40.475 40.800 0.081 0.000 0.966 90 D HN 0.403 nan 8.370 nan 0.000 0.476 91 D N 0.239 120.698 120.400 0.098 0.000 2.123 91 D HA -0.164 4.480 4.640 0.007 0.000 0.196 91 D C 1.791 178.145 176.300 0.089 0.000 0.992 91 D CA 0.475 54.518 54.000 0.071 0.000 0.833 91 D CB -0.469 40.365 40.800 0.057 0.000 0.954 91 D HN 0.208 nan 8.370 nan 0.000 0.455 92 F N 1.015 120.969 119.950 0.006 0.000 2.102 92 F HA -0.120 4.410 4.527 0.006 0.000 0.298 92 F C 2.117 177.943 175.800 0.044 0.000 1.105 92 F CA 1.145 59.145 58.000 0.001 0.000 1.239 92 F CB -0.219 38.750 39.000 -0.053 0.000 0.991 92 F HN -0.110 nan 8.300 nan 0.000 0.474 93 L N -0.056 121.301 121.223 0.224 0.000 2.056 93 L HA -0.215 4.129 4.340 0.007 0.000 0.207 93 L C 2.462 179.317 176.870 -0.025 0.000 1.078 93 L CA 1.387 56.301 54.840 0.124 0.000 0.749 93 L CB -0.691 41.491 42.059 0.206 0.000 0.901 93 L HN 0.177 nan 8.230 nan 0.000 0.433 94 I N -0.844 119.722 120.570 -0.008 0.000 2.208 94 I HA -0.294 3.880 4.170 0.007 0.000 0.245 94 I C 2.593 178.663 176.117 -0.077 0.000 1.097 94 I CA 1.189 62.470 61.300 -0.033 0.000 1.363 94 I CB -0.197 37.796 38.000 -0.012 0.000 1.051 94 I HN 0.147 nan 8.210 nan 0.000 0.413 95 S N 0.390 116.018 115.700 -0.120 0.000 2.387 95 S HA -0.108 4.366 4.470 0.007 0.000 0.226 95 S C 1.868 176.348 174.600 -0.199 0.000 1.026 95 S CA 0.893 59.002 58.200 -0.151 0.000 0.972 95 S CB -0.241 62.858 63.200 -0.168 0.000 0.814 95 S HN 0.264 nan 8.310 nan 0.000 0.477 96 L N 2.253 123.298 121.223 -0.298 0.000 2.056 96 L HA -0.082 4.262 4.340 0.007 0.000 0.207 96 L C 2.068 178.853 176.870 -0.143 0.000 1.078 96 L CA 1.804 56.480 54.840 -0.273 0.000 0.749 96 L CB -0.599 41.247 42.059 -0.355 0.000 0.901 96 L HN 0.293 nan 8.230 nan 0.000 0.433 97 D N -0.931 119.403 120.400 -0.109 0.000 2.084 97 D HA -0.141 4.503 4.640 0.007 0.000 0.196 97 D C 1.633 177.895 176.300 -0.064 0.000 0.985 97 D CA 1.504 55.462 54.000 -0.069 0.000 0.826 97 D CB 0.138 40.908 40.800 -0.051 0.000 0.978 97 D HN 0.468 nan 8.370 nan 0.000 0.456 98 G N 0.434 109.194 108.800 -0.066 0.000 2.179 98 G HA2 -0.250 3.714 3.960 0.007 0.000 0.260 98 G HA3 -0.250 3.714 3.960 0.007 0.000 0.260 98 G C 0.528 175.402 174.900 -0.043 0.000 0.977 98 G CA 1.173 46.239 45.100 -0.056 0.000 0.641 98 G HN 0.752 nan 8.290 nan 0.000 0.533 99 T N -3.371 111.159 114.554 -0.039 0.000 2.912 99 T HA 0.825 5.179 4.350 0.007 0.000 0.288 99 T C 1.373 176.057 174.700 -0.028 0.000 1.030 99 T CA 0.328 62.409 62.100 -0.032 0.000 1.020 99 T CB 1.961 70.809 68.868 -0.032 0.000 1.056 99 T HN 1.339 nan 8.240 nan 0.000 0.480 100 A N 2.302 125.108 122.820 -0.023 0.000 1.933 100 A HA -0.049 4.275 4.320 0.007 0.000 0.218 100 A C 1.913 179.488 177.584 -0.015 0.000 1.175 100 A CA 1.625 53.652 52.037 -0.017 0.000 0.628 100 A CB -0.862 18.132 19.000 -0.011 0.000 0.814 100 A HN 0.952 nan 8.150 nan 0.000 0.444 101 N N -1.343 117.346 118.700 -0.018 0.000 2.235 101 N HA 0.045 4.789 4.740 0.007 0.000 0.209 101 N C -0.042 175.455 175.510 -0.021 0.000 1.122 101 N CA 0.441 53.480 53.050 -0.017 0.000 0.845 101 N CB -0.215 38.260 38.487 -0.021 0.000 1.004 101 N HN 0.469 nan 8.380 nan 0.000 0.499 102 K N -0.673 119.712 120.400 -0.024 0.000 3.088 102 K HA -0.183 4.140 4.320 0.007 0.000 0.273 102 K C 0.438 177.020 176.600 -0.029 0.000 1.111 102 K CA 0.932 57.203 56.287 -0.027 0.000 0.803 102 K CB -2.128 30.357 32.500 -0.024 0.000 1.226 102 K HN 0.540 nan 8.250 nan 0.000 0.485 103 S N -0.428 115.254 115.700 -0.030 0.000 2.562 103 S HA -0.007 4.467 4.470 0.007 0.000 0.221 103 S C 1.585 176.163 174.600 -0.036 0.000 0.975 103 S CA 0.304 58.485 58.200 -0.032 0.000 0.918 103 S CB 0.368 63.549 63.200 -0.032 0.000 0.772 103 S HN 0.340 nan 8.310 nan 0.000 0.531 104 K N 1.188 121.566 120.400 -0.037 0.000 2.044 104 K HA 0.195 4.519 4.320 0.007 0.000 0.204 104 K C 1.741 178.318 176.600 -0.040 0.000 1.049 104 K CA 1.017 57.280 56.287 -0.041 0.000 0.945 104 K CB -0.158 32.317 32.500 -0.042 0.000 0.724 104 K HN 0.416 nan 8.250 nan 0.000 0.440 105 L N -0.728 120.474 121.223 -0.035 0.000 2.408 105 L HA 0.201 4.545 4.340 0.007 0.000 0.215 105 L C 0.548 177.401 176.870 -0.028 0.000 1.081 105 L CA 0.270 55.092 54.840 -0.029 0.000 0.840 105 L CB 0.395 42.439 42.059 -0.026 0.000 1.002 105 L HN 0.368 nan 8.230 nan 0.000 0.468 106 G N -0.622 108.160 108.800 -0.031 0.000 3.069 106 G HA2 -0.006 3.958 3.960 0.007 0.000 0.686 106 G HA3 -0.006 3.958 3.960 0.007 0.000 0.686 106 G C 0.412 175.291 174.900 -0.036 0.000 1.161 106 G CA -0.362 44.719 45.100 -0.032 0.000 0.804 106 G HN 0.119 nan 8.290 nan 0.000 0.608 107 A N 2.109 124.908 122.820 -0.036 0.000 1.972 107 A HA -0.067 4.257 4.320 0.007 0.000 0.219 107 A C 2.343 179.899 177.584 -0.048 0.000 1.169 107 A CA 2.352 54.367 52.037 -0.037 0.000 0.635 107 A CB -0.446 18.535 19.000 -0.033 0.000 0.810 107 A HN 1.583 nan 8.150 nan 0.000 0.446 108 N N 1.222 119.889 118.700 -0.055 0.000 2.142 108 N HA -0.053 4.691 4.740 0.007 0.000 0.186 108 N C 1.641 177.104 175.510 -0.077 0.000 1.023 108 N CA 1.905 54.913 53.050 -0.071 0.000 0.852 108 N CB -1.002 37.436 38.487 -0.082 0.000 0.998 108 N HN 0.366 nan 8.380 nan 0.000 0.424 109 A N 1.242 124.022 122.820 -0.068 0.000 1.877 109 A HA 0.018 4.342 4.320 0.007 0.000 0.216 109 A C 2.430 179.978 177.584 -0.060 0.000 1.186 109 A CA 1.174 53.170 52.037 -0.068 0.000 0.620 109 A CB -0.803 18.166 19.000 -0.051 0.000 0.822 109 A HN 0.287 nan 8.150 nan 0.000 0.443 110 I N -1.033 119.511 120.570 -0.043 0.000 2.202 110 I HA -0.203 3.971 4.170 0.007 0.000 0.242 110 I C 2.422 178.512 176.117 -0.045 0.000 1.091 110 I CA 1.162 62.446 61.300 -0.027 0.000 1.368 110 I CB -0.253 37.739 38.000 -0.014 0.000 1.058 110 I HN 0.378 nan 8.210 nan 0.000 0.410 111 L N 1.184 122.370 121.223 -0.062 0.000 2.042 111 L HA -0.115 4.229 4.340 0.007 0.000 0.210 111 L C 2.334 179.133 176.870 -0.120 0.000 1.076 111 L CA 2.200 56.986 54.840 -0.090 0.000 0.749 111 L CB -1.205 40.797 42.059 -0.094 0.000 0.893 111 L HN 0.218 nan 8.230 nan 0.000 0.432 112 G N -1.062 107.672 108.800 -0.110 0.000 2.476 112 G HA2 -0.242 3.722 3.960 0.007 0.000 0.218 112 G HA3 -0.242 3.722 3.960 0.007 0.000 0.218 112 G C 1.513 176.340 174.900 -0.121 0.000 1.164 112 G CA 1.271 46.301 45.100 -0.117 0.000 0.768 112 G HN 0.349 nan 8.290 nan 0.000 0.560 113 V N 0.662 120.500 119.914 -0.125 0.000 2.307 113 V HA -0.177 3.947 4.120 0.007 0.000 0.245 113 V C 2.986 179.005 176.094 -0.125 0.000 1.045 113 V CA 2.165 64.361 62.300 -0.174 0.000 1.024 113 V CB -0.608 31.082 31.823 -0.221 0.000 0.651 113 V HN 0.481 nan 8.190 nan 0.000 0.449 114 S N -0.126 115.533 115.700 -0.069 0.000 2.359 114 S HA -0.196 4.278 4.470 0.007 0.000 0.223 114 S C 1.917 176.479 174.600 -0.064 0.000 1.039 114 S CA 2.017 60.200 58.200 -0.028 0.000 1.042 114 S CB -0.339 62.841 63.200 -0.034 0.000 0.915 114 S HN 0.515 nan 8.310 nan 0.000 0.439 115 L N 0.801 121.927 121.223 -0.163 0.000 2.072 115 L HA 0.022 4.366 4.340 0.007 0.000 0.205 115 L C 2.968 179.797 176.870 -0.068 0.000 1.079 115 L CA 1.080 55.764 54.840 -0.259 0.000 0.752 115 L CB -0.792 40.938 42.059 -0.547 0.000 0.906 115 L HN 0.401 nan 8.230 nan 0.000 0.436 116 A N 0.384 123.173 122.820 -0.051 0.000 1.933 116 A HA -0.159 4.165 4.320 0.007 0.000 0.218 116 A C 2.557 180.149 177.584 0.013 0.000 1.175 116 A CA 1.705 53.755 52.037 0.022 0.000 0.628 116 A CB -0.604 18.400 19.000 0.006 0.000 0.814 116 A HN 0.394 nan 8.150 nan 0.000 0.444 117 A N 0.422 123.234 122.820 -0.014 0.000 1.902 117 A HA -0.114 4.210 4.320 0.007 0.000 0.217 117 A C 2.524 180.109 177.584 0.002 0.000 1.181 117 A CA 2.388 54.428 52.037 0.006 0.000 0.623 117 A CB -1.016 18.033 19.000 0.082 0.000 0.818 117 A HN 1.043 nan 8.150 nan 0.000 0.443 118 S N -0.180 115.570 115.700 0.083 0.000 2.399 118 S HA -0.177 4.297 4.470 0.007 0.000 0.231 118 S C 1.998 176.635 174.600 0.063 0.000 1.022 118 S CA 1.172 59.480 58.200 0.179 0.000 0.983 118 S CB -0.461 62.946 63.200 0.345 0.000 0.803 118 S HN 0.617 nan 8.310 nan 0.000 0.480 119 R N 1.360 121.880 120.500 0.033 0.000 2.075 119 R HA 0.108 4.452 4.340 0.007 0.000 0.232 119 R C 2.823 178.800 176.300 -0.539 0.000 1.126 119 R CA 1.246 57.306 56.100 -0.067 0.000 0.963 119 R CB -0.831 29.546 30.300 0.130 0.000 0.858 119 R HN 0.572 nan 8.270 nan 0.000 0.435 120 A N 1.411 123.772 122.820 -0.765 0.000 1.902 120 A HA -0.132 4.192 4.320 0.007 0.000 0.217 120 A C 2.386 179.551 177.584 -0.698 0.000 1.181 120 A CA 1.734 53.007 52.037 -1.274 0.000 0.623 120 A CB -0.611 18.021 19.000 -0.612 0.000 0.818 120 A HN 0.402 nan 8.150 nan 0.000 0.443 121 A N -0.034 122.515 122.820 -0.452 0.000 1.877 121 A HA 0.123 4.447 4.320 0.007 0.000 0.216 121 A C 2.547 179.776 177.584 -0.591 0.000 1.186 121 A CA 2.282 54.037 52.037 -0.470 0.000 0.620 121 A CB -1.173 17.543 19.000 -0.473 0.000 0.822 121 A HN 1.138 nan 8.150 nan 0.000 0.443 122 A N -0.137 122.333 122.820 -0.583 0.000 1.917 122 A HA 0.060 4.384 4.320 0.007 0.000 0.219 122 A C 2.515 179.952 177.584 -0.245 0.000 1.182 122 A CA 2.467 54.287 52.037 -0.360 0.000 0.633 122 A CB -1.078 17.823 19.000 -0.164 0.000 0.819 122 A HN 1.151 nan 8.150 nan 0.000 0.448 123 A N -0.663 121.992 122.820 -0.276 0.000 1.930 123 A HA -0.168 4.156 4.320 0.007 0.000 0.217 123 A C 2.040 179.560 177.584 -0.107 0.000 1.175 123 A CA 1.750 53.708 52.037 -0.132 0.000 0.627 123 A CB -0.517 18.455 19.000 -0.048 0.000 0.815 123 A HN 0.687 nan 8.150 nan 0.000 0.443 124 E N -0.021 120.072 120.200 -0.178 0.000 2.110 124 E HA -0.187 4.167 4.350 0.007 0.000 0.193 124 E C 1.592 178.135 176.600 -0.094 0.000 0.988 124 E CA 1.282 57.614 56.400 -0.113 0.000 0.804 124 E CB -0.079 29.541 29.700 -0.134 0.000 0.745 124 E HN 0.595 nan 8.360 nan 0.000 0.458 125 K N 0.333 120.654 120.400 -0.131 0.000 2.487 125 K HA -0.032 4.292 4.320 0.007 0.000 0.192 125 K C 0.476 177.038 176.600 -0.063 0.000 1.027 125 K CA 0.400 56.632 56.287 -0.091 0.000 1.054 125 K CB 0.054 32.491 32.500 -0.105 0.000 0.824 125 K HN 0.065 nan 8.250 nan 0.000 0.510 126 N N 0.526 119.188 118.700 -0.062 0.000 2.727 126 N HA -0.157 4.587 4.740 0.007 0.000 0.249 126 N C -1.072 174.407 175.510 -0.053 0.000 1.048 126 N CA 0.873 53.899 53.050 -0.041 0.000 0.714 126 N CB -1.230 37.244 38.487 -0.021 0.000 0.959 126 N HN 0.116 nan 8.380 nan 0.000 0.544 127 V N -3.290 116.576 119.914 -0.081 0.000 2.914 127 V HA 0.895 5.019 4.120 0.007 0.000 0.314 127 V C -2.231 173.765 176.094 -0.163 0.000 1.084 127 V CA -2.091 60.140 62.300 -0.115 0.000 0.963 127 V CB 1.942 33.704 31.823 -0.103 0.000 1.025 127 V HN -0.048 nan 8.190 nan 0.000 0.432 128 P HA 0.172 nan 4.420 nan 0.000 0.269 128 P C 0.702 177.787 177.300 -0.357 0.000 1.215 128 P CA -0.289 62.605 63.100 -0.344 0.000 0.780 128 P CB 0.608 31.912 31.700 -0.661 0.000 0.898 129 L N 3.401 124.518 121.223 -0.178 0.000 2.013 129 L HA -0.232 4.112 4.340 0.007 0.000 0.212 129 L C 2.237 179.045 176.870 -0.104 0.000 1.073 129 L CA 1.973 56.766 54.840 -0.079 0.000 0.753 129 L CB -1.794 40.248 42.059 -0.028 0.000 0.890 129 L HN 0.515 nan 8.230 nan 0.000 0.432 130 Y N -1.197 119.057 120.300 -0.076 0.000 2.256 130 Y HA -0.173 4.381 4.550 0.006 0.000 0.288 130 Y C 2.233 178.141 175.900 0.013 0.000 1.155 130 Y CA 1.508 59.562 58.100 -0.077 0.000 1.203 130 Y CB -1.135 37.252 38.460 -0.121 0.000 0.980 130 Y HN 0.117 nan 8.280 nan 0.000 0.530 131 K N -0.410 119.723 120.400 -0.445 0.000 2.057 131 K HA -0.204 4.120 4.320 0.007 0.000 0.206 131 K C 2.034 178.648 176.600 0.024 0.000 1.050 131 K CA 1.598 57.810 56.287 -0.125 0.000 0.935 131 K CB -0.456 31.883 32.500 -0.268 0.000 0.715 131 K HN 0.463 nan 8.250 nan 0.000 0.439 132 H N 1.312 120.321 119.070 -0.102 0.000 2.387 132 H HA -0.007 4.553 4.556 0.007 0.000 0.299 132 H C 1.779 177.109 175.328 0.005 0.000 1.090 132 H CA 1.348 57.370 56.048 -0.043 0.000 1.332 132 H CB -0.164 29.562 29.762 -0.060 0.000 1.386 132 H HN 0.035 nan 8.280 nan 0.000 0.516 133 L N -0.454 120.705 121.223 -0.106 0.000 2.093 133 L HA -0.078 4.266 4.340 0.007 0.000 0.208 133 L C 2.807 179.648 176.870 -0.049 0.000 1.085 133 L CA 0.869 55.639 54.840 -0.116 0.000 0.755 133 L CB -0.694 41.334 42.059 -0.050 0.000 0.904 133 L HN 0.409 nan 8.230 nan 0.000 0.435 134 A N 0.152 122.998 122.820 0.043 0.000 1.908 134 A HA -0.235 4.089 4.320 0.007 0.000 0.218 134 A C 1.894 179.476 177.584 -0.004 0.000 1.181 134 A CA 2.004 54.080 52.037 0.066 0.000 0.627 134 A CB -0.478 18.634 19.000 0.187 0.000 0.818 134 A HN 0.355 nan 8.150 nan 0.000 0.445 135 D N 0.250 120.632 120.400 -0.030 0.000 2.097 135 D HA -0.129 4.515 4.640 0.007 0.000 0.195 135 D C 1.940 178.191 176.300 -0.082 0.000 0.989 135 D CA 1.151 55.124 54.000 -0.044 0.000 0.827 135 D CB -0.459 40.334 40.800 -0.011 0.000 0.966 135 D HN 0.464 nan 8.370 nan 0.000 0.456 136 L N 0.587 121.703 121.223 -0.177 0.000 2.131 136 L HA -0.127 4.217 4.340 0.007 0.000 0.210 136 L C 2.139 178.978 176.870 -0.050 0.000 1.092 136 L CA 0.972 55.730 54.840 -0.137 0.000 0.759 136 L CB -0.245 41.691 42.059 -0.204 0.000 0.903 136 L HN -0.056 nan 8.230 nan 0.000 0.435 137 S N -1.135 114.549 115.700 -0.028 0.000 2.528 137 S HA 0.031 4.505 4.470 0.007 0.000 0.219 137 S C 0.641 175.253 174.600 0.020 0.000 0.985 137 S CA -0.116 58.096 58.200 0.020 0.000 0.914 137 S CB 0.149 63.383 63.200 0.057 0.000 0.776 137 S HN 0.297 nan 8.310 nan 0.000 0.526 138 K N 1.817 122.214 120.400 -0.006 0.000 3.069 138 K HA -0.144 4.180 4.320 0.007 0.000 0.267 138 K C -0.057 176.527 176.600 -0.026 0.000 1.082 138 K CA 0.561 56.839 56.287 -0.015 0.000 0.782 138 K CB -2.317 30.179 32.500 -0.008 0.000 1.230 138 K HN 0.608 nan 8.250 nan 0.000 0.488 139 S N 0.423 116.104 115.700 -0.032 0.000 2.617 139 S HA 0.277 4.751 4.470 0.007 0.000 0.269 139 S C 0.186 174.710 174.600 -0.126 0.000 1.292 139 S CA -0.889 57.271 58.200 -0.067 0.000 1.010 139 S CB 2.048 65.224 63.200 -0.040 0.000 0.944 139 S HN 0.312 nan 8.310 nan 0.000 0.536 140 K N 0.293 120.599 120.400 -0.156 0.000 2.350 140 K HA 0.179 4.503 4.320 0.007 0.000 0.279 140 K C 0.699 177.110 176.600 -0.315 0.000 1.027 140 K CA 0.270 56.446 56.287 -0.185 0.000 0.969 140 K CB 0.324 32.733 32.500 -0.151 0.000 0.954 140 K HN 0.876 nan 8.250 nan 0.000 0.474 141 T N -1.003 113.329 114.554 -0.369 0.000 3.132 141 T HA 0.108 4.462 4.350 0.007 0.000 0.274 141 T C -0.326 174.133 174.700 -0.402 0.000 1.011 141 T CA -0.333 61.339 62.100 -0.715 0.000 0.899 141 T CB -0.078 68.363 68.868 -0.712 0.000 1.089 141 T HN 0.382 nan 8.240 nan 0.000 0.543 142 S N 1.833 117.414 115.700 -0.198 0.000 2.389 142 S HA 0.594 5.068 4.470 0.007 0.000 0.201 142 S C -2.990 171.582 174.600 -0.046 0.000 1.422 142 S CA -1.062 57.096 58.200 -0.070 0.000 1.216 142 S CB 1.374 64.554 63.200 -0.034 0.000 1.130 142 S HN 0.259 nan 8.310 nan 0.000 0.465 143 P HA 0.475 nan 4.420 nan 0.000 0.284 143 P C -0.759 176.526 177.300 -0.024 0.000 1.287 143 P CA -0.748 62.368 63.100 0.026 0.000 0.824 143 P CB 0.722 32.462 31.700 0.066 0.000 1.180 144 Y N -1.158 119.152 120.300 0.017 0.000 2.330 144 Y HA 0.298 4.853 4.550 0.007 0.000 0.341 144 Y C 0.759 176.657 175.900 -0.003 0.000 1.278 144 Y CA 0.019 58.125 58.100 0.009 0.000 1.453 144 Y CB 0.591 39.060 38.460 0.015 0.000 1.342 144 Y HN -0.061 nan 8.280 nan 0.000 0.590 145 V N 3.735 123.741 119.914 0.154 0.000 2.483 145 V HA 0.209 4.333 4.120 0.007 0.000 0.297 145 V C -0.608 175.528 176.094 0.071 0.000 1.027 145 V CA -0.959 61.391 62.300 0.084 0.000 0.855 145 V CB 1.445 33.286 31.823 0.029 0.000 0.995 145 V HN 0.462 nan 8.190 nan 0.000 0.424 146 L N 7.579 128.858 121.223 0.093 0.000 2.326 146 L HA 0.511 4.855 4.340 0.007 0.000 0.278 146 L C -2.033 174.935 176.870 0.164 0.000 1.092 146 L CA -1.539 53.356 54.840 0.092 0.000 0.810 146 L CB 1.777 43.935 42.059 0.165 0.000 1.153 146 L HN 0.420 nan 8.230 nan 0.000 0.439 147 P HA 0.128 nan 4.420 nan 0.000 0.281 147 P C -0.499 177.015 177.300 0.356 0.000 1.249 147 P CA -0.473 62.734 63.100 0.179 0.000 0.810 147 P CB 1.263 33.053 31.700 0.149 0.000 1.008 148 V N 4.613 124.629 119.914 0.170 0.000 2.521 148 V HA 0.110 4.234 4.120 0.007 0.000 0.286 148 V C -1.649 174.594 176.094 0.249 0.000 1.034 148 V CA -1.108 61.313 62.300 0.201 0.000 1.045 148 V CB 0.212 31.980 31.823 -0.091 0.000 0.974 148 V HN 0.588 nan 8.190 nan 0.000 0.480 149 P HA 0.238 nan 4.420 nan 0.000 0.282 149 P C -0.915 176.386 177.300 0.002 0.000 1.262 149 P CA -0.313 62.898 63.100 0.186 0.000 0.773 149 P CB 0.461 32.260 31.700 0.165 0.000 0.879 150 F N 3.589 123.511 119.950 -0.047 0.000 2.368 150 F HA 0.274 4.804 4.527 0.006 0.000 0.362 150 F C 0.750 176.505 175.800 -0.075 0.000 1.137 150 F CA -0.234 57.716 58.000 -0.083 0.000 1.161 150 F CB 0.232 39.172 39.000 -0.101 0.000 1.265 150 F HN 0.058 nan 8.300 nan 0.000 0.530 151 L N 3.455 124.686 121.223 0.014 0.000 2.265 151 L HA 0.283 4.627 4.340 0.007 0.000 0.288 151 L C 0.284 177.177 176.870 0.039 0.000 1.058 151 L CA -0.693 54.142 54.840 -0.008 0.000 0.809 151 L CB 0.706 42.725 42.059 -0.067 0.000 1.179 151 L HN 0.447 nan 8.230 nan 0.000 0.429 152 N N 1.883 120.616 118.700 0.054 0.000 2.468 152 N HA 0.143 4.887 4.740 0.007 0.000 0.265 152 N C 0.573 176.166 175.510 0.139 0.000 1.199 152 N CA -0.151 52.964 53.050 0.109 0.000 0.928 152 N CB 1.226 39.796 38.487 0.138 0.000 1.059 152 N HN 0.462 nan 8.380 nan 0.000 0.467 153 V N 1.642 121.662 119.914 0.178 0.000 3.359 153 V HA 0.432 4.556 4.120 0.007 0.000 0.245 153 V C 0.272 176.465 176.094 0.164 0.000 1.247 153 V CA 0.080 62.518 62.300 0.230 0.000 1.145 153 V CB -0.425 31.506 31.823 0.180 0.000 0.906 153 V HN 0.488 nan 8.190 nan 0.000 0.464 154 L N 1.350 122.665 121.223 0.152 0.000 2.493 154 L HA 0.633 4.977 4.340 0.007 0.000 0.265 154 L C -1.727 175.257 176.870 0.191 0.000 0.954 154 L CA -0.328 54.566 54.840 0.091 0.000 0.844 154 L CB 2.372 44.395 42.059 -0.060 0.000 1.302 154 L HN 0.329 nan 8.230 nan 0.000 0.405 155 N N 2.423 121.206 118.700 0.138 0.000 2.314 155 N HA 0.819 5.562 4.740 0.007 0.000 0.304 155 N C -0.357 175.243 175.510 0.150 0.000 1.073 155 N CA -0.428 52.731 53.050 0.182 0.000 0.822 155 N CB 2.194 40.791 38.487 0.185 0.000 1.280 155 N HN 0.695 nan 8.380 nan 0.000 0.489 156 G N -0.499 108.423 108.800 0.202 0.000 3.259 156 G HA2 0.722 4.686 3.960 0.007 0.000 0.178 156 G HA3 0.722 4.686 3.960 0.007 0.000 0.178 156 G C 0.229 175.244 174.900 0.191 0.000 1.129 156 G CA -0.167 45.031 45.100 0.164 0.000 0.816 156 G HN 0.810 nan 8.290 nan 0.000 0.634 157 G N -0.404 108.527 108.800 0.218 0.000 2.582 157 G HA2 -0.213 3.751 3.960 0.007 0.000 0.288 157 G HA3 -0.213 3.751 3.960 0.007 0.000 0.288 157 G C 1.326 176.437 174.900 0.351 0.000 1.247 157 G CA 0.943 46.266 45.100 0.371 0.000 0.972 157 G HN 1.501 nan 8.290 nan 0.000 0.557 158 S N 0.323 116.310 115.700 0.478 0.000 2.595 158 S HA 0.008 4.482 4.470 0.007 0.000 0.235 158 S C 1.253 176.069 174.600 0.361 0.000 0.974 158 S CA 1.312 59.754 58.200 0.404 0.000 0.942 158 S CB -0.259 63.192 63.200 0.418 0.000 0.766 158 S HN 0.581 nan 8.310 nan 0.000 0.536 159 H N 0.493 119.635 119.070 0.120 0.000 2.519 159 H HA 0.566 5.126 4.556 0.007 0.000 0.289 159 H C 0.429 175.789 175.328 0.054 0.000 1.040 159 H CA -0.088 56.008 56.048 0.080 0.000 1.165 159 H CB 0.299 30.111 29.762 0.084 0.000 1.462 159 H HN 0.348 nan 8.280 nan 0.000 0.555 160 A N 0.045 122.949 122.820 0.140 0.000 2.601 160 A HA 0.557 4.881 4.320 0.007 0.000 0.291 160 A C 0.034 177.626 177.584 0.013 0.000 1.075 160 A CA -0.232 51.840 52.037 0.058 0.000 0.671 160 A CB 0.695 19.720 19.000 0.043 0.000 1.277 160 A HN 0.248 nan 8.150 nan 0.000 0.417 161 G N -0.796 107.997 108.800 -0.012 0.000 2.563 161 G HA2 0.731 4.695 3.960 0.007 0.000 0.283 161 G HA3 0.731 4.695 3.960 0.007 0.000 0.283 161 G C 0.780 175.651 174.900 -0.048 0.000 1.309 161 G CA 0.358 45.439 45.100 -0.032 0.000 1.022 161 G HN 2.544 nan 8.290 nan 0.000 0.501 162 G N -1.805 106.963 108.800 -0.053 0.000 2.698 162 G HA2 0.338 4.302 3.960 0.007 0.000 0.225 162 G HA3 0.338 4.302 3.960 0.007 0.000 0.225 162 G C 0.707 175.555 174.900 -0.088 0.000 1.345 162 G CA 0.477 45.543 45.100 -0.057 0.000 0.871 162 G HN 1.839 nan 8.290 nan 0.000 0.540 163 A N -1.085 121.688 122.820 -0.078 0.000 2.343 163 A HA 0.634 4.958 4.320 0.007 0.000 0.223 163 A C 1.156 178.685 177.584 -0.092 0.000 1.214 163 A CA 1.087 53.062 52.037 -0.103 0.000 0.900 163 A CB 0.096 19.056 19.000 -0.067 0.000 0.942 163 A HN 1.961 nan 8.150 nan 0.000 0.507 164 L N 0.965 122.154 121.223 -0.057 0.000 2.654 164 L HA 0.249 4.593 4.340 0.007 0.000 0.271 164 L C 1.305 178.197 176.870 0.036 0.000 1.169 164 L CA 0.580 55.416 54.840 -0.007 0.000 0.947 164 L CB 0.244 42.305 42.059 0.003 0.000 1.232 164 L HN 0.256 nan 8.230 nan 0.000 0.486 165 A N 6.145 128.984 122.820 0.032 0.000 1.935 165 A HA 0.148 4.472 4.320 0.007 0.000 0.214 165 A C 0.970 178.673 177.584 0.199 0.000 1.178 165 A CA 0.369 52.470 52.037 0.107 0.000 0.640 165 A CB -0.414 18.418 19.000 -0.280 0.000 0.825 165 A HN 0.651 nan 8.150 nan 0.000 0.447 166 L N 0.081 121.390 121.223 0.143 0.000 2.426 166 L HA 0.094 4.438 4.340 0.007 0.000 0.271 166 L C 1.521 178.482 176.870 0.152 0.000 1.169 166 L CA -0.115 54.807 54.840 0.138 0.000 0.836 166 L CB 0.681 42.735 42.059 -0.008 0.000 1.112 166 L HN 0.533 nan 8.230 nan 0.000 0.465 167 Q N 1.702 121.519 119.800 0.029 0.000 2.107 167 Q HA 0.053 4.397 4.340 0.007 0.000 0.195 167 Q C -0.232 175.761 176.000 -0.012 0.000 0.964 167 Q CA 0.853 56.653 55.803 -0.005 0.000 0.833 167 Q CB 0.551 29.214 28.738 -0.124 0.000 0.910 167 Q HN 0.677 nan 8.270 nan 0.000 0.465 168 E N -0.269 119.850 120.200 -0.134 0.000 2.234 168 E HA 0.360 4.714 4.350 0.007 0.000 0.266 168 E C -1.643 174.811 176.600 -0.244 0.000 0.877 168 E CA -0.528 55.834 56.400 -0.063 0.000 0.758 168 E CB 1.719 31.382 29.700 -0.061 0.000 1.170 168 E HN 0.047 nan 8.360 nan 0.000 0.415 169 F N 2.378 122.324 119.950 -0.006 0.000 2.449 169 F HA 0.478 5.009 4.527 0.006 0.000 0.342 169 F C -0.033 175.778 175.800 0.019 0.000 1.127 169 F CA -0.524 57.471 58.000 -0.010 0.000 0.975 169 F CB 1.183 40.163 39.000 -0.034 0.000 1.146 169 F HN 0.212 nan 8.300 nan 0.000 0.444 170 M N 4.733 124.418 119.600 0.141 0.000 2.602 170 M HA 0.635 5.119 4.480 0.007 0.000 0.312 170 M C -0.740 175.604 176.300 0.072 0.000 1.181 170 M CA -0.901 54.473 55.300 0.123 0.000 0.910 170 M CB 2.841 35.543 32.600 0.169 0.000 1.723 170 M HN 0.497 nan 8.290 nan 0.000 0.459 171 I N -0.321 120.253 120.570 0.007 0.000 2.460 171 I HA 0.929 5.103 4.170 0.007 0.000 0.298 171 I C -0.736 175.222 176.117 -0.265 0.000 0.989 171 I CA -0.806 60.442 61.300 -0.085 0.000 1.173 171 I CB 1.851 39.825 38.000 -0.044 0.000 1.338 171 I HN 0.687 nan 8.210 nan 0.000 0.456 172 A N 5.831 128.406 122.820 -0.408 0.000 2.363 172 A HA 0.719 5.043 4.320 0.007 0.000 0.296 172 A C -2.616 174.737 177.584 -0.385 0.000 1.237 172 A CA -1.528 50.090 52.037 -0.699 0.000 0.773 172 A CB 0.612 18.758 19.000 -1.423 0.000 1.153 172 A HN 0.605 nan 8.150 nan 0.000 0.473 173 P HA 0.096 nan 4.420 nan 0.000 0.226 173 P C 1.225 178.536 177.300 0.018 0.000 1.783 173 P CA 0.171 63.196 63.100 -0.124 0.000 0.980 173 P CB -0.191 31.411 31.700 -0.164 0.000 1.967 174 T N -3.130 111.402 114.554 -0.036 0.000 2.881 174 T HA -0.105 4.249 4.350 0.007 0.000 0.270 174 T C 1.982 176.776 174.700 0.157 0.000 1.068 174 T CA 1.356 63.489 62.100 0.056 0.000 1.131 174 T CB -0.941 67.942 68.868 0.026 0.000 0.871 174 T HN 0.241 nan 8.240 nan 0.000 0.479 175 G N 1.079 109.939 108.800 0.100 0.000 2.744 175 G HA2 0.434 4.398 3.960 0.007 0.000 0.211 175 G HA3 0.434 4.398 3.960 0.007 0.000 0.211 175 G C 0.625 175.584 174.900 0.099 0.000 1.143 175 G CA 0.088 45.245 45.100 0.094 0.000 0.788 175 G HN 0.870 nan 8.290 nan 0.000 0.534 176 A N -0.618 122.269 122.820 0.113 0.000 2.366 176 A HA 0.586 4.910 4.320 0.007 0.000 0.249 176 A C 1.548 179.184 177.584 0.085 0.000 1.084 176 A CA 0.685 52.710 52.037 -0.020 0.000 0.794 176 A CB 0.519 19.347 19.000 -0.287 0.000 1.034 176 A HN 0.468 nan 8.150 nan 0.000 0.491 177 K N -0.024 120.360 120.400 -0.027 0.000 2.356 177 K HA 0.360 4.684 4.320 0.007 0.000 0.195 177 K C 0.755 177.360 176.600 0.008 0.000 1.037 177 K CA 1.577 57.899 56.287 0.059 0.000 1.014 177 K CB -0.489 32.028 32.500 0.028 0.000 0.815 177 K HN 1.448 nan 8.250 nan 0.000 0.507 178 T N -5.125 109.258 114.554 -0.286 0.000 2.864 178 T HA 0.512 4.865 4.350 0.007 0.000 0.299 178 T C 0.428 174.646 174.700 -0.803 0.000 1.166 178 T CA -0.365 61.549 62.100 -0.309 0.000 1.007 178 T CB 0.997 69.786 68.868 -0.133 0.000 1.219 178 T HN 0.090 nan 8.240 nan 0.000 0.506 179 F N 1.624 121.231 119.950 -0.572 0.000 2.134 179 F HA 0.129 4.660 4.527 0.006 0.000 0.299 179 F C 2.546 178.131 175.800 -0.358 0.000 1.097 179 F CA 1.921 59.623 58.000 -0.497 0.000 1.264 179 F CB -0.777 38.165 39.000 -0.095 0.000 1.001 179 F HN 0.802 nan 8.300 nan 0.000 0.479 180 A N -0.069 122.625 122.820 -0.210 0.000 1.908 180 A HA -0.265 4.059 4.320 0.007 0.000 0.218 180 A C 2.284 179.670 177.584 -0.331 0.000 1.181 180 A CA 1.912 53.821 52.037 -0.214 0.000 0.627 180 A CB -1.058 17.899 19.000 -0.072 0.000 0.818 180 A HN 0.569 nan 8.150 nan 0.000 0.445 181 E N -0.203 119.791 120.200 -0.343 0.000 2.072 181 E HA -0.119 4.235 4.350 0.007 0.000 0.191 181 E C 2.175 178.525 176.600 -0.417 0.000 0.985 181 E CA 0.948 57.158 56.400 -0.317 0.000 0.801 181 E CB -0.236 29.305 29.700 -0.266 0.000 0.750 181 E HN 0.533 nan 8.360 nan 0.000 0.452 182 A N 1.117 123.571 122.820 -0.610 0.000 1.902 182 A HA -0.179 4.145 4.320 0.007 0.000 0.217 182 A C 2.113 179.381 177.584 -0.527 0.000 1.181 182 A CA 1.255 52.941 52.037 -0.584 0.000 0.623 182 A CB -0.585 17.969 19.000 -0.743 0.000 0.818 182 A HN 0.363 nan 8.150 nan 0.000 0.443 183 L N -0.217 120.602 121.223 -0.673 0.000 2.072 183 L HA -0.047 4.297 4.340 0.007 0.000 0.205 183 L C 2.441 179.132 176.870 -0.299 0.000 1.079 183 L CA 2.223 56.758 54.840 -0.508 0.000 0.752 183 L CB -0.676 41.037 42.059 -0.578 0.000 0.906 183 L HN 0.499 nan 8.230 nan 0.000 0.436 184 R N 0.274 120.615 120.500 -0.265 0.000 2.080 184 R HA -0.198 4.146 4.340 0.007 0.000 0.236 184 R C 2.401 178.604 176.300 -0.162 0.000 1.137 184 R CA 2.503 58.506 56.100 -0.160 0.000 0.943 184 R CB -0.636 29.586 30.300 -0.130 0.000 0.846 184 R HN 0.637 nan 8.270 nan 0.000 0.431 185 I N -1.998 118.403 120.570 -0.281 0.000 2.315 185 I HA 0.043 4.217 4.170 0.007 0.000 0.248 185 I C 2.164 178.118 176.117 -0.270 0.000 1.117 185 I CA 1.703 62.739 61.300 -0.439 0.000 1.404 185 I CB -0.946 36.530 38.000 -0.874 0.000 1.071 185 I HN 0.198 nan 8.210 nan 0.000 0.419 186 G N 1.747 110.407 108.800 -0.234 0.000 2.446 186 G HA2 -0.333 3.631 3.960 0.007 0.000 0.217 186 G HA3 -0.333 3.631 3.960 0.007 0.000 0.217 186 G C 1.822 176.665 174.900 -0.094 0.000 1.168 186 G CA 1.454 46.461 45.100 -0.155 0.000 0.771 186 G HN 0.611 nan 8.290 nan 0.000 0.551 187 S N 0.580 116.215 115.700 -0.108 0.000 2.382 187 S HA -0.075 4.399 4.470 0.007 0.000 0.228 187 S C 1.995 176.592 174.600 -0.005 0.000 1.027 187 S CA 1.687 59.827 58.200 -0.099 0.000 0.991 187 S CB -0.355 62.823 63.200 -0.037 0.000 0.823 187 S HN 0.578 nan 8.310 nan 0.000 0.469 188 E N 0.833 121.090 120.200 0.094 0.000 2.077 188 E HA -0.066 4.288 4.350 0.007 0.000 0.193 188 E C 2.162 178.855 176.600 0.154 0.000 0.989 188 E CA 1.275 57.789 56.400 0.191 0.000 0.800 188 E CB -0.370 29.464 29.700 0.222 0.000 0.746 188 E HN 0.406 nan 8.360 nan 0.000 0.452 189 V N 0.750 120.736 119.914 0.119 0.000 2.295 189 V HA -0.284 3.840 4.120 0.007 0.000 0.246 189 V C 2.053 178.186 176.094 0.066 0.000 1.049 189 V CA 1.965 64.325 62.300 0.100 0.000 1.024 189 V CB -0.575 31.296 31.823 0.079 0.000 0.648 189 V HN 0.331 nan 8.190 nan 0.000 0.447 190 Y N 0.973 121.214 120.300 -0.099 0.000 2.128 190 Y HA -0.310 4.244 4.550 0.007 0.000 0.284 190 Y C 2.554 178.376 175.900 -0.131 0.000 1.154 190 Y CA 2.269 60.279 58.100 -0.149 0.000 1.149 190 Y CB -0.525 37.786 38.460 -0.248 0.000 0.976 190 Y HN 0.429 nan 8.280 nan 0.000 0.505 191 H N -0.581 118.525 119.070 0.060 0.000 2.321 191 H HA -0.172 4.388 4.556 0.006 0.000 0.300 191 H C 2.150 177.432 175.328 -0.077 0.000 1.087 191 H CA 1.461 57.489 56.048 -0.033 0.000 1.319 191 H CB -0.194 29.602 29.762 0.058 0.000 1.379 191 H HN 0.372 nan 8.280 nan 0.000 0.501 192 N N 0.605 119.354 118.700 0.082 0.000 2.104 192 N HA -0.150 4.594 4.740 0.007 0.000 0.190 192 N C 2.006 177.501 175.510 -0.026 0.000 1.024 192 N CA 1.009 54.076 53.050 0.028 0.000 0.853 192 N CB -0.241 38.269 38.487 0.037 0.000 1.008 192 N HN 0.219 nan 8.380 nan 0.000 0.424 193 L N 2.027 123.207 121.223 -0.072 0.000 2.046 193 L HA -0.111 4.233 4.340 0.007 0.000 0.208 193 L C 2.219 178.998 176.870 -0.153 0.000 1.077 193 L CA 1.744 56.520 54.840 -0.107 0.000 0.747 193 L CB -0.413 41.570 42.059 -0.127 0.000 0.896 193 L HN -0.018 nan 8.230 nan 0.000 0.432 194 K N -1.051 119.189 120.400 -0.266 0.000 2.032 194 K HA -0.196 4.128 4.320 0.007 0.000 0.209 194 K C 2.370 178.918 176.600 -0.087 0.000 1.048 194 K CA 1.566 57.716 56.287 -0.229 0.000 0.927 194 K CB -0.305 32.006 32.500 -0.316 0.000 0.712 194 K HN 0.464 nan 8.250 nan 0.000 0.441 195 S N 1.042 116.712 115.700 -0.051 0.000 2.353 195 S HA -0.144 4.330 4.470 0.007 0.000 0.222 195 S C 2.002 176.598 174.600 -0.007 0.000 1.035 195 S CA 1.236 59.427 58.200 -0.016 0.000 1.025 195 S CB -0.293 62.905 63.200 -0.002 0.000 0.902 195 S HN 0.265 nan 8.310 nan 0.000 0.440 196 L N 0.664 121.884 121.223 -0.006 0.000 2.042 196 L HA -0.118 4.226 4.340 0.007 0.000 0.210 196 L C 2.828 179.731 176.870 0.055 0.000 1.076 196 L CA 1.741 56.589 54.840 0.013 0.000 0.749 196 L CB -1.060 41.008 42.059 0.014 0.000 0.893 196 L HN 0.370 nan 8.230 nan 0.000 0.432 197 T N -0.695 113.894 114.554 0.059 0.000 2.746 197 T HA -0.193 4.161 4.350 0.007 0.000 0.267 197 T C 1.926 176.720 174.700 0.157 0.000 1.039 197 T CA 1.268 63.455 62.100 0.144 0.000 1.142 197 T CB -0.065 68.805 68.868 0.003 0.000 0.866 197 T HN 0.270 nan 8.240 nan 0.000 0.444 198 K N 0.992 121.428 120.400 0.061 0.000 2.097 198 K HA -0.021 4.303 4.320 0.007 0.000 0.205 198 K C 2.894 179.515 176.600 0.035 0.000 1.050 198 K CA 1.398 57.713 56.287 0.047 0.000 0.938 198 K CB -0.164 32.347 32.500 0.018 0.000 0.718 198 K HN 0.328 nan 8.250 nan 0.000 0.442 199 K N 1.532 121.942 120.400 0.018 0.000 2.057 199 K HA -0.089 4.235 4.320 0.007 0.000 0.206 199 K C 1.966 178.537 176.600 -0.048 0.000 1.050 199 K CA 1.369 57.649 56.287 -0.012 0.000 0.935 199 K CB -0.421 32.069 32.500 -0.018 0.000 0.715 199 K HN 0.177 nan 8.250 nan 0.000 0.439 200 R N -1.917 118.543 120.500 -0.067 0.000 2.140 200 R HA 0.121 4.465 4.340 0.007 0.000 0.213 200 R C 1.321 177.354 176.300 -0.445 0.000 1.059 200 R CA 1.229 57.164 56.100 -0.275 0.000 1.000 200 R CB 0.115 30.189 30.300 -0.376 0.000 0.910 200 R HN 0.612 nan 8.270 nan 0.000 0.455 201 Y N -0.684 119.597 120.300 -0.031 0.000 2.453 201 Y HA 0.346 4.900 4.550 0.007 0.000 0.247 201 Y C 0.782 176.668 175.900 -0.023 0.000 1.124 201 Y CA 0.192 58.275 58.100 -0.029 0.000 1.243 201 Y CB 1.546 39.986 38.460 -0.035 0.000 1.213 201 Y HN 0.150 nan 8.280 nan 0.000 0.523 202 G N 0.285 109.138 108.800 0.087 0.000 2.619 202 G HA2 0.055 4.019 3.960 0.007 0.000 0.686 202 G HA3 0.055 4.019 3.960 0.007 0.000 0.686 202 G C 0.639 175.569 174.900 0.051 0.000 1.256 202 G CA -0.483 44.648 45.100 0.052 0.000 0.826 202 G HN 0.379 nan 8.290 nan 0.000 0.619 203 A N 0.285 123.123 122.820 0.030 0.000 1.933 203 A HA 0.129 4.453 4.320 0.007 0.000 0.218 203 A C 2.811 180.409 177.584 0.024 0.000 1.175 203 A CA 3.196 55.247 52.037 0.023 0.000 0.628 203 A CB -0.798 18.211 19.000 0.016 0.000 0.814 203 A HN 2.388 nan 8.150 nan 0.000 0.444 204 S N -0.007 115.708 115.700 0.025 0.000 2.423 204 S HA 0.109 4.583 4.470 0.007 0.000 0.231 204 S C 1.890 176.501 174.600 0.018 0.000 1.014 204 S CA 1.044 59.256 58.200 0.021 0.000 0.965 204 S CB -0.556 62.655 63.200 0.019 0.000 0.785 204 S HN 0.910 nan 8.310 nan 0.000 0.495 205 A N 1.254 124.089 122.820 0.025 0.000 2.216 205 A HA 0.342 4.666 4.320 0.007 0.000 0.214 205 A C 2.081 179.658 177.584 -0.013 0.000 1.160 205 A CA 0.983 53.020 52.037 0.001 0.000 0.725 205 A CB -1.175 17.838 19.000 0.023 0.000 0.784 205 A HN 0.647 nan 8.150 nan 0.000 0.472 206 G N -0.358 108.444 108.800 0.003 0.000 2.777 206 G HA2 0.009 3.973 3.960 0.007 0.000 0.211 206 G HA3 0.009 3.973 3.960 0.007 0.000 0.211 206 G C 0.492 175.399 174.900 0.013 0.000 1.149 206 G CA -0.269 44.828 45.100 -0.004 0.000 0.785 206 G HN 0.651 nan 8.290 nan 0.000 0.536 207 N N 0.079 118.791 118.700 0.020 0.000 2.441 207 N HA 0.330 5.074 4.740 0.007 0.000 0.251 207 N C -0.090 175.445 175.510 0.043 0.000 1.242 207 N CA -0.210 52.860 53.050 0.033 0.000 0.898 207 N CB 1.670 40.173 38.487 0.026 0.000 1.100 207 N HN 0.109 nan 8.380 nan 0.000 0.443 208 V N -0.714 119.238 119.914 0.064 0.000 2.612 208 V HA 0.768 4.892 4.120 0.007 0.000 0.301 208 V C 0.817 176.953 176.094 0.070 0.000 1.046 208 V CA -0.755 61.597 62.300 0.087 0.000 0.946 208 V CB 1.148 33.047 31.823 0.127 0.000 1.003 208 V HN 0.648 nan 8.190 nan 0.000 0.459 209 G N 1.761 110.609 108.800 0.081 0.000 2.535 209 G HA2 0.278 4.242 3.960 0.007 0.000 0.282 209 G HA3 0.278 4.242 3.960 0.007 0.000 0.282 209 G C 0.277 175.218 174.900 0.067 0.000 1.350 209 G CA 0.059 45.200 45.100 0.068 0.000 1.039 209 G HN 0.780 nan 8.290 nan 0.000 0.509 210 D N -0.199 120.229 120.400 0.046 0.000 2.172 210 D HA -0.109 4.535 4.640 0.007 0.000 0.196 210 D C 1.963 178.295 176.300 0.054 0.000 0.999 210 D CA 1.471 55.491 54.000 0.033 0.000 0.856 210 D CB 0.136 40.937 40.800 0.000 0.000 0.934 210 D HN 0.590 nan 8.370 nan 0.000 0.453 211 E N -1.427 118.828 120.200 0.092 0.000 2.481 211 E HA 0.346 4.700 4.350 0.007 0.000 0.198 211 E C 1.233 177.907 176.600 0.123 0.000 1.027 211 E CA 0.378 56.854 56.400 0.127 0.000 0.900 211 E CB 0.868 30.686 29.700 0.197 0.000 0.993 211 E HN 0.243 nan 8.360 nan 0.000 0.482 212 G N 0.463 109.329 108.800 0.109 0.000 2.176 212 G HA2 -0.236 3.728 3.960 0.007 0.000 0.232 212 G HA3 -0.236 3.728 3.960 0.007 0.000 0.232 212 G C 0.621 175.638 174.900 0.194 0.000 0.986 212 G CA -0.330 44.834 45.100 0.108 0.000 0.643 212 G HN 0.512 nan 8.290 nan 0.000 0.522 213 G N -0.472 108.445 108.800 0.195 0.000 2.572 213 G HA2 0.670 4.634 3.960 0.007 0.000 0.261 213 G HA3 0.670 4.634 3.960 0.007 0.000 0.261 213 G C 0.633 175.633 174.900 0.167 0.000 1.197 213 G CA 0.384 45.626 45.100 0.237 0.000 0.870 213 G HN 1.527 nan 8.290 nan 0.000 0.548 214 V N -1.941 118.034 119.914 0.101 0.000 3.036 214 V HA 0.774 4.898 4.120 0.007 0.000 0.308 214 V C 0.541 176.632 176.094 -0.006 0.000 1.070 214 V CA -0.395 61.915 62.300 0.016 0.000 1.056 214 V CB 1.477 33.262 31.823 -0.063 0.000 1.084 214 V HN 1.372 nan 8.190 nan 0.000 0.471 215 A N 2.969 125.769 122.820 -0.034 0.000 3.317 215 A HA 0.668 4.992 4.320 0.007 0.000 0.307 215 A C -2.149 175.368 177.584 -0.112 0.000 1.003 215 A CA -1.142 50.867 52.037 -0.047 0.000 0.882 215 A CB -0.222 18.786 19.000 0.012 0.000 1.136 215 A HN 0.807 nan 8.150 nan 0.000 0.488 216 P HA 0.181 nan 4.420 nan 0.000 0.274 216 P C -0.765 176.363 177.300 -0.288 0.000 1.246 216 P CA -0.414 62.481 63.100 -0.340 0.000 0.795 216 P CB 0.666 31.882 31.700 -0.807 0.000 1.006 217 N N 1.394 119.984 118.700 -0.184 0.000 2.421 217 N HA 0.221 4.965 4.740 0.007 0.000 0.260 217 N C -0.012 175.443 175.510 -0.091 0.000 1.173 217 N CA 0.244 53.239 53.050 -0.093 0.000 0.960 217 N CB -0.326 38.154 38.487 -0.012 0.000 1.273 217 N HN 0.370 nan 8.380 nan 0.000 0.497 218 I N 1.488 121.978 120.570 -0.133 0.000 2.562 218 I HA 0.145 4.319 4.170 0.007 0.000 0.301 218 I C 1.251 177.338 176.117 -0.049 0.000 1.003 218 I CA -0.657 60.581 61.300 -0.103 0.000 1.127 218 I CB 2.048 39.918 38.000 -0.217 0.000 1.304 218 I HN 0.197 nan 8.210 nan 0.000 0.446 219 Q N 2.116 121.908 119.800 -0.014 0.000 2.226 219 Q HA 0.082 4.426 4.340 0.007 0.000 0.199 219 Q C 0.543 176.532 176.000 -0.018 0.000 0.945 219 Q CA 0.936 56.732 55.803 -0.011 0.000 0.861 219 Q CB 0.416 29.159 28.738 0.009 0.000 0.953 219 Q HN 0.848 nan 8.270 nan 0.000 0.490 220 T N -4.445 110.098 114.554 -0.019 0.000 2.896 220 T HA 0.690 5.044 4.350 0.007 0.000 0.297 220 T C 0.848 175.537 174.700 -0.018 0.000 1.108 220 T CA -0.208 61.888 62.100 -0.007 0.000 1.004 220 T CB 1.705 70.580 68.868 0.012 0.000 1.159 220 T HN -0.009 nan 8.240 nan 0.000 0.499 221 A N 0.996 123.837 122.820 0.035 0.000 1.892 221 A HA -0.106 4.218 4.320 0.007 0.000 0.218 221 A C 2.018 179.585 177.584 -0.029 0.000 1.188 221 A CA 2.249 54.340 52.037 0.091 0.000 0.631 221 A CB -1.253 17.839 19.000 0.152 0.000 0.822 221 A HN 0.954 nan 8.150 nan 0.000 0.447 222 E N -0.415 119.792 120.200 0.012 0.000 2.058 222 E HA -0.214 4.140 4.350 0.007 0.000 0.194 222 E C 1.997 178.586 176.600 -0.018 0.000 0.997 222 E CA 1.479 57.902 56.400 0.039 0.000 0.801 222 E CB -0.245 29.545 29.700 0.149 0.000 0.746 222 E HN 0.814 nan 8.360 nan 0.000 0.450 223 E N 0.139 120.324 120.200 -0.025 0.000 2.077 223 E HA -0.234 4.120 4.350 0.007 0.000 0.193 223 E C 1.999 178.531 176.600 -0.112 0.000 0.989 223 E CA 1.093 57.477 56.400 -0.027 0.000 0.800 223 E CB -0.114 29.587 29.700 0.000 0.000 0.746 223 E HN 0.264 nan 8.360 nan 0.000 0.452 224 A N 0.997 123.661 122.820 -0.260 0.000 1.877 224 A HA -0.151 4.173 4.320 0.007 0.000 0.216 224 A C 2.216 179.543 177.584 -0.428 0.000 1.186 224 A CA 1.226 52.971 52.037 -0.486 0.000 0.620 224 A CB -0.666 17.727 19.000 -1.012 0.000 0.822 224 A HN 0.301 nan 8.150 nan 0.000 0.443 225 L N -0.557 120.421 121.223 -0.409 0.000 2.093 225 L HA -0.164 4.180 4.340 0.007 0.000 0.208 225 L C 2.042 178.782 176.870 -0.216 0.000 1.085 225 L CA 1.273 55.849 54.840 -0.439 0.000 0.755 225 L CB -0.590 40.836 42.059 -1.055 0.000 0.904 225 L HN 0.288 nan 8.230 nan 0.000 0.435 226 D N 0.004 120.364 120.400 -0.067 0.000 2.144 226 D HA -0.182 4.462 4.640 0.007 0.000 0.199 226 D C 2.064 178.387 176.300 0.038 0.000 0.984 226 D CA 1.049 55.108 54.000 0.099 0.000 0.834 226 D CB -0.126 40.743 40.800 0.116 0.000 0.955 226 D HN 0.136 nan 8.370 nan 0.000 0.465 227 L N 0.794 122.008 121.223 -0.015 0.000 2.046 227 L HA -0.097 4.247 4.340 0.007 0.000 0.208 227 L C 2.085 178.943 176.870 -0.020 0.000 1.077 227 L CA 1.365 56.200 54.840 -0.008 0.000 0.747 227 L CB -0.497 41.551 42.059 -0.019 0.000 0.896 227 L HN -0.023 nan 8.230 nan 0.000 0.432 228 I N -1.668 118.871 120.570 -0.051 0.000 2.226 228 I HA -0.259 3.915 4.170 0.007 0.000 0.245 228 I C 2.333 178.465 176.117 0.025 0.000 1.100 228 I CA 1.027 62.316 61.300 -0.018 0.000 1.374 228 I CB -0.343 37.645 38.000 -0.019 0.000 1.057 228 I HN 0.075 nan 8.210 nan 0.000 0.413 229 V N 0.792 120.737 119.914 0.052 0.000 2.343 229 V HA -0.299 3.825 4.120 0.007 0.000 0.247 229 V C 2.072 178.201 176.094 0.057 0.000 1.051 229 V CA 1.990 64.341 62.300 0.086 0.000 1.036 229 V CB -0.660 31.255 31.823 0.153 0.000 0.654 229 V HN 0.408 nan 8.190 nan 0.000 0.451 230 D N 0.488 120.915 120.400 0.045 0.000 2.123 230 D HA -0.150 4.494 4.640 0.007 0.000 0.196 230 D C 2.238 178.550 176.300 0.020 0.000 0.992 230 D CA 1.708 55.725 54.000 0.028 0.000 0.833 230 D CB -0.380 40.434 40.800 0.023 0.000 0.954 230 D HN 0.451 nan 8.370 nan 0.000 0.455 231 A N 0.732 123.563 122.820 0.018 0.000 1.902 231 A HA -0.149 4.175 4.320 0.007 0.000 0.217 231 A C 2.402 180.006 177.584 0.032 0.000 1.181 231 A CA 0.957 53.004 52.037 0.017 0.000 0.623 231 A CB -0.718 18.286 19.000 0.007 0.000 0.818 231 A HN 0.203 nan 8.150 nan 0.000 0.443 232 I N -0.783 119.813 120.570 0.043 0.000 2.226 232 I HA -0.265 3.909 4.170 0.007 0.000 0.245 232 I C 2.517 178.654 176.117 0.035 0.000 1.100 232 I CA 1.627 62.965 61.300 0.063 0.000 1.374 232 I CB -0.260 37.779 38.000 0.066 0.000 1.057 232 I HN 0.288 nan 8.210 nan 0.000 0.413 233 K N 0.772 121.184 120.400 0.019 0.000 2.057 233 K HA -0.095 4.229 4.320 0.007 0.000 0.206 233 K C 2.260 178.841 176.600 -0.031 0.000 1.050 233 K CA 1.378 57.662 56.287 -0.005 0.000 0.935 233 K CB -0.228 32.276 32.500 0.006 0.000 0.715 233 K HN 0.284 nan 8.250 nan 0.000 0.439 234 A N 1.285 124.094 122.820 -0.017 0.000 1.933 234 A HA -0.108 4.215 4.320 0.007 0.000 0.218 234 A C 2.250 179.805 177.584 -0.048 0.000 1.175 234 A CA 1.839 53.861 52.037 -0.025 0.000 0.628 234 A CB -0.553 18.443 19.000 -0.007 0.000 0.814 234 A HN 0.337 nan 8.150 nan 0.000 0.444 235 A N -1.914 120.877 122.820 -0.049 0.000 2.167 235 A HA 0.383 4.707 4.320 0.007 0.000 0.214 235 A C 1.842 179.184 177.584 -0.402 0.000 1.151 235 A CA 1.333 53.313 52.037 -0.095 0.000 0.735 235 A CB -0.852 18.204 19.000 0.094 0.000 0.802 235 A HN 1.930 nan 8.150 nan 0.000 0.467 236 G N -1.548 107.052 108.800 -0.333 0.000 2.132 236 G HA2 -0.207 3.757 3.960 0.007 0.000 0.228 236 G HA3 -0.207 3.757 3.960 0.007 0.000 0.228 236 G C 0.204 174.826 174.900 -0.463 0.000 1.000 236 G CA 0.374 45.246 45.100 -0.380 0.000 0.693 236 G HN 0.669 nan 8.290 nan 0.000 0.515 237 H N 0.892 119.963 119.070 0.001 0.000 2.512 237 H HA 0.149 4.709 4.556 0.007 0.000 0.276 237 H C 0.492 175.822 175.328 0.003 0.000 1.126 237 H CA 0.098 56.144 56.048 -0.003 0.000 1.060 237 H CB 0.230 29.985 29.762 -0.012 0.000 1.646 237 H HN 0.702 nan 8.280 nan 0.000 0.571 238 D N 0.402 120.840 120.400 0.064 0.000 2.493 238 D HA 0.118 4.762 4.640 0.007 0.000 0.240 238 D C 1.385 177.718 176.300 0.055 0.000 1.142 238 D CA 0.979 55.011 54.000 0.054 0.000 0.872 238 D CB 1.457 42.275 40.800 0.031 0.000 1.173 238 D HN 0.407 nan 8.370 nan 0.000 0.467 239 G N 2.886 111.718 108.800 0.053 0.000 2.234 239 G HA2 -0.321 3.642 3.960 0.007 0.000 0.235 239 G HA3 -0.321 3.642 3.960 0.007 0.000 0.235 239 G C 0.938 175.869 174.900 0.051 0.000 0.997 239 G CA 0.314 45.443 45.100 0.048 0.000 0.623 239 G HN 0.555 nan 8.290 nan 0.000 0.514 240 K N -0.342 120.094 120.400 0.060 0.000 2.360 240 K HA 0.376 4.700 4.320 0.007 0.000 0.196 240 K C 0.290 176.897 176.600 0.012 0.000 1.049 240 K CA 0.135 56.449 56.287 0.045 0.000 1.049 240 K CB 0.791 33.322 32.500 0.052 0.000 0.881 240 K HN 0.328 nan 8.250 nan 0.000 0.542 241 I N 1.965 122.546 120.570 0.017 0.000 2.389 241 I HA 0.301 4.475 4.170 0.007 0.000 0.288 241 I C -0.264 175.841 176.117 -0.020 0.000 0.999 241 I CA -0.677 60.610 61.300 -0.022 0.000 1.129 241 I CB 1.443 39.442 38.000 -0.001 0.000 1.288 241 I HN -0.129 nan 8.210 nan 0.000 0.444 242 K N 5.208 125.562 120.400 -0.076 0.000 2.288 242 K HA 0.767 5.091 4.320 0.007 0.000 0.234 242 K C -0.736 175.819 176.600 -0.076 0.000 1.037 242 K CA -0.611 55.642 56.287 -0.057 0.000 0.914 242 K CB 2.216 34.680 32.500 -0.059 0.000 1.197 242 K HN 0.420 nan 8.250 nan 0.000 0.471 243 I N 0.454 121.019 120.570 -0.009 0.000 2.509 243 I HA 0.421 4.595 4.170 0.007 0.000 0.293 243 I C -0.133 176.025 176.117 0.069 0.000 1.020 243 I CA -0.810 60.507 61.300 0.028 0.000 1.088 243 I CB 2.211 40.254 38.000 0.072 0.000 1.267 243 I HN 0.596 nan 8.210 nan 0.000 0.430 244 G N 6.234 115.103 108.800 0.116 0.000 2.452 244 G HA2 0.765 4.729 3.960 0.007 0.000 0.324 244 G HA3 0.765 4.729 3.960 0.007 0.000 0.324 244 G C -1.081 173.803 174.900 -0.026 0.000 1.214 244 G CA -0.515 44.676 45.100 0.152 0.000 0.947 244 G HN 0.400 nan 8.290 nan 0.000 0.478 245 L N 1.184 122.318 121.223 -0.149 0.000 2.334 245 L HA 0.466 4.810 4.340 0.007 0.000 0.276 245 L C -0.983 175.709 176.870 -0.296 0.000 1.014 245 L CA -0.999 53.642 54.840 -0.332 0.000 0.815 245 L CB 2.385 44.190 42.059 -0.423 0.000 1.268 245 L HN 0.419 nan 8.230 nan 0.000 0.428 246 D N 0.648 120.857 120.400 -0.320 0.000 2.453 246 D HA 0.245 4.889 4.640 0.007 0.000 0.238 246 D C 0.445 176.582 176.300 -0.271 0.000 1.088 246 D CA -0.482 53.365 54.000 -0.255 0.000 0.854 246 D CB 1.480 42.180 40.800 -0.167 0.000 1.076 246 D HN 0.485 nan 8.370 nan 0.000 0.533 247 C N 3.244 122.372 119.300 -0.287 0.000 2.432 247 C HA 0.221 4.685 4.460 0.007 0.000 0.280 247 C C 1.682 176.625 174.990 -0.077 0.000 1.353 247 C CA 0.503 59.415 59.018 -0.178 0.000 1.766 247 C CB -1.402 26.178 27.740 -0.265 0.000 1.924 247 C HN 0.903 nan 8.230 nan 0.000 0.509 248 A N 1.317 124.032 122.820 -0.174 0.000 2.511 248 A HA -0.224 4.100 4.320 0.007 0.000 0.297 248 A C 1.608 178.975 177.584 -0.361 0.000 1.476 248 A CA 0.946 52.870 52.037 -0.189 0.000 0.757 248 A CB -1.714 17.210 19.000 -0.127 0.000 1.072 248 A HN 1.065 nan 8.150 nan 0.000 0.413 249 S N -0.949 114.423 115.700 -0.546 0.000 2.474 249 S HA -0.069 4.405 4.470 0.007 0.000 0.235 249 S C 1.697 175.765 174.600 -0.886 0.000 0.997 249 S CA 1.346 58.825 58.200 -1.203 0.000 0.949 249 S CB -0.324 62.377 63.200 -0.832 0.000 0.766 249 S HN 0.953 nan 8.310 nan 0.000 0.517 250 S N 1.785 117.215 115.700 -0.451 0.000 2.419 250 S HA -0.068 4.406 4.470 0.007 0.000 0.235 250 S C 1.800 176.225 174.600 -0.292 0.000 1.019 250 S CA 1.113 59.144 58.200 -0.282 0.000 0.982 250 S CB -0.338 62.760 63.200 -0.170 0.000 0.789 250 S HN 0.561 nan 8.310 nan 0.000 0.490 251 E N 0.802 120.758 120.200 -0.406 0.000 2.204 251 E HA -0.067 4.287 4.350 0.007 0.000 0.194 251 E C 0.939 177.174 176.600 -0.607 0.000 0.989 251 E CA 0.711 56.872 56.400 -0.397 0.000 0.824 251 E CB -0.131 29.378 29.700 -0.319 0.000 0.756 251 E HN 0.843 nan 8.360 nan 0.000 0.477 252 F N -2.182 117.429 119.950 -0.564 0.000 2.764 252 F HA 0.367 4.898 4.527 0.006 0.000 0.310 252 F C -0.068 175.567 175.800 -0.274 0.000 1.124 252 F CA -1.247 56.402 58.000 -0.585 0.000 1.252 252 F CB -0.394 38.221 39.000 -0.641 0.000 1.010 252 F HN -0.288 nan 8.300 nan 0.000 0.518 253 F N 3.797 123.487 119.950 -0.433 0.000 2.390 253 F HA 0.583 5.114 4.527 0.007 0.000 0.361 253 F C -0.405 175.178 175.800 -0.361 0.000 1.124 253 F CA -0.890 56.810 58.000 -0.501 0.000 1.149 253 F CB 0.492 39.197 39.000 -0.491 0.000 1.160 253 F HN -0.019 nan 8.300 nan 0.000 0.501 254 K N 4.812 124.744 120.400 -0.780 0.000 2.443 254 K HA 0.624 4.948 4.320 0.007 0.000 0.252 254 K C 0.190 176.486 176.600 -0.506 0.000 0.933 254 K CA -0.072 55.884 56.287 -0.552 0.000 0.792 254 K CB 1.341 33.533 32.500 -0.513 0.000 1.185 254 K HN 0.808 nan 8.250 nan 0.000 0.425 255 D N 1.611 121.797 120.400 -0.357 0.000 3.639 255 D HA -0.217 4.427 4.640 0.007 0.000 0.162 255 D C 0.804 176.760 176.300 -0.573 0.000 1.054 255 D CA 1.070 54.909 54.000 -0.268 0.000 1.085 255 D CB -1.307 39.471 40.800 -0.038 0.000 0.547 255 D HN 0.781 nan 8.370 nan 0.000 0.595 256 G N -0.047 108.541 108.800 -0.353 0.000 3.434 256 G HA2 0.454 4.418 3.960 0.007 0.000 0.258 256 G HA3 0.454 4.418 3.960 0.007 0.000 0.258 256 G C 0.387 175.138 174.900 -0.247 0.000 1.128 256 G CA 1.132 46.073 45.100 -0.265 0.000 0.792 256 G HN 0.753 nan 8.290 nan 0.000 0.539 257 K N -0.125 119.986 120.400 -0.482 0.000 2.340 257 K HA 0.483 4.807 4.320 0.007 0.000 0.244 257 K C -1.654 174.721 176.600 -0.375 0.000 0.973 257 K CA -0.921 55.275 56.287 -0.152 0.000 0.828 257 K CB 2.054 34.670 32.500 0.194 0.000 1.226 257 K HN 0.047 nan 8.250 nan 0.000 0.437 258 Y N 0.739 121.123 120.300 0.139 0.000 2.369 258 Y HA 0.108 4.662 4.550 0.006 0.000 0.337 258 Y C -0.217 175.688 175.900 0.010 0.000 0.961 258 Y CA -0.751 57.458 58.100 0.181 0.000 1.186 258 Y CB 1.119 39.775 38.460 0.325 0.000 1.139 258 Y HN 0.502 nan 8.280 nan 0.000 0.494 259 D N 4.256 124.573 120.400 -0.138 0.000 2.456 259 D HA 0.163 4.807 4.640 0.007 0.000 0.219 259 D C 0.366 176.593 176.300 -0.122 0.000 1.126 259 D CA 0.008 53.731 54.000 -0.462 0.000 0.890 259 D CB 0.649 40.720 40.800 -1.214 0.000 1.025 259 D HN 0.642 nan 8.370 nan 0.000 0.511 260 L N 2.234 123.385 121.223 -0.120 0.000 2.622 260 L HA 0.046 4.390 4.340 0.007 0.000 0.233 260 L C 0.872 177.696 176.870 -0.077 0.000 1.156 260 L CA 0.491 55.188 54.840 -0.238 0.000 0.866 260 L CB 0.067 42.003 42.059 -0.204 0.000 0.980 260 L HN 0.298 nan 8.230 nan 0.000 0.448 261 D N -1.040 119.370 120.400 0.017 0.000 2.720 261 D HA 0.006 4.650 4.640 0.007 0.000 0.285 261 D C 1.400 177.713 176.300 0.022 0.000 1.359 261 D CA -0.402 53.608 54.000 0.015 0.000 0.818 261 D CB 0.233 41.078 40.800 0.074 0.000 1.108 261 D HN 0.223 nan 8.370 nan 0.000 0.474 262 F N 0.290 120.199 119.950 -0.069 0.000 2.333 262 F HA 0.099 4.630 4.527 0.006 0.000 0.300 262 F C 1.522 177.330 175.800 0.013 0.000 1.083 262 F CA 0.796 58.775 58.000 -0.036 0.000 1.395 262 F CB -0.244 38.745 39.000 -0.019 0.000 1.056 262 F HN -0.144 nan 8.300 nan 0.000 0.529 263 K N 0.345 120.320 120.400 -0.708 0.000 2.366 263 K HA -0.085 4.239 4.320 0.007 0.000 0.198 263 K C 0.301 176.788 176.600 -0.188 0.000 1.044 263 K CA 0.343 56.327 56.287 -0.506 0.000 0.973 263 K CB -0.356 31.803 32.500 -0.567 0.000 0.767 263 K HN 0.183 nan 8.250 nan 0.000 0.475 264 N N 1.471 120.104 118.700 -0.111 0.000 2.406 264 N HA 0.048 4.792 4.740 0.007 0.000 0.251 264 N C -2.208 173.322 175.510 0.034 0.000 1.069 264 N CA -2.051 50.986 53.050 -0.023 0.000 0.947 264 N CB 1.373 39.861 38.487 0.002 0.000 1.111 264 N HN -0.184 nan 8.380 nan 0.000 0.497 265 P HA 0.019 nan 4.420 nan 0.000 0.221 265 P C 0.202 177.547 177.300 0.076 0.000 1.150 265 P CA 1.130 64.266 63.100 0.058 0.000 0.800 265 P CB -0.060 31.663 31.700 0.039 0.000 0.787 266 N N -0.565 118.172 118.700 0.063 0.000 2.451 266 N HA 0.174 4.918 4.740 0.007 0.000 0.264 266 N C 0.375 175.936 175.510 0.085 0.000 1.167 266 N CA -0.218 52.870 53.050 0.063 0.000 0.898 266 N CB -0.693 37.817 38.487 0.037 0.000 1.176 266 N HN 0.058 nan 8.380 nan 0.000 0.507 267 S N 0.022 115.806 115.700 0.141 0.000 2.552 267 S HA 0.333 4.807 4.470 0.007 0.000 0.289 267 S C 0.358 175.086 174.600 0.214 0.000 1.304 267 S CA 0.455 58.784 58.200 0.216 0.000 1.063 267 S CB -0.362 63.036 63.200 0.331 0.000 0.848 267 S HN 0.707 nan 8.310 nan 0.000 0.499 268 D N 3.287 123.782 120.400 0.158 0.000 2.435 268 D HA 0.499 5.143 4.640 0.007 0.000 0.230 268 D C 0.532 176.708 176.300 -0.207 0.000 1.215 268 D CA 0.006 54.007 54.000 0.001 0.000 0.947 268 D CB -0.302 40.501 40.800 0.005 0.000 1.048 268 D HN 1.025 nan 8.370 nan 0.000 0.512 269 K N -0.063 119.954 120.400 -0.639 0.000 2.527 269 K HA 0.565 4.889 4.320 0.007 0.000 0.278 269 K C 1.563 177.745 176.600 -0.697 0.000 0.981 269 K CA 0.677 56.058 56.287 -1.510 0.000 1.009 269 K CB -0.659 31.014 32.500 -1.378 0.000 0.895 269 K HN 2.190 nan 8.250 nan 0.000 0.493 270 S N -1.139 114.234 115.700 -0.545 0.000 2.044 270 S HA -0.104 4.370 4.470 0.007 0.000 0.248 270 S C 1.615 176.178 174.600 -0.062 0.000 1.146 270 S CA 2.246 60.325 58.200 -0.202 0.000 1.370 270 S CB -2.362 60.736 63.200 -0.169 0.000 1.698 270 S HN 2.072 nan 8.310 nan 0.000 0.578 271 K N -0.156 120.229 120.400 -0.025 0.000 2.367 271 K HA 0.477 4.801 4.320 0.007 0.000 0.194 271 K C 0.216 176.990 176.600 0.290 0.000 1.027 271 K CA 0.620 56.979 56.287 0.119 0.000 1.075 271 K CB -0.298 32.274 32.500 0.121 0.000 0.845 271 K HN 0.734 nan 8.250 nan 0.000 0.529 272 W N 0.767 122.095 121.300 0.046 0.000 2.170 272 W HA 0.419 5.083 4.660 0.007 0.000 0.342 272 W C 0.355 176.929 176.519 0.092 0.000 1.294 272 W CA -1.145 56.243 57.345 0.072 0.000 1.246 272 W CB -0.222 29.269 29.460 0.051 0.000 1.156 272 W HN 0.095 nan 8.180 nan 0.000 0.572 273 L N 2.829 124.264 121.223 0.354 0.000 2.325 273 L HA 0.445 4.789 4.340 0.007 0.000 0.278 273 L C 1.000 178.084 176.870 0.358 0.000 1.023 273 L CA -1.051 53.956 54.840 0.278 0.000 0.811 273 L CB 1.123 43.296 42.059 0.190 0.000 1.249 273 L HN 0.418 nan 8.230 nan 0.000 0.431 274 T N -1.205 113.515 114.554 0.277 0.000 2.766 274 T HA 0.188 4.542 4.350 0.007 0.000 0.295 274 T C 1.428 176.332 174.700 0.340 0.000 1.024 274 T CA -0.030 62.250 62.100 0.300 0.000 1.018 274 T CB 1.348 70.324 68.868 0.180 0.000 1.002 274 T HN 0.725 nan 8.240 nan 0.000 0.532 275 G N 1.584 110.598 108.800 0.357 0.000 2.681 275 G HA2 -0.185 3.779 3.960 0.007 0.000 0.220 275 G HA3 -0.185 3.779 3.960 0.007 0.000 0.220 275 G C -0.866 174.132 174.900 0.164 0.000 1.210 275 G CA 1.117 46.345 45.100 0.214 0.000 0.783 275 G HN 0.686 nan 8.290 nan 0.000 0.609 276 P HA -0.063 nan 4.420 nan 0.000 0.216 276 P C 1.963 179.369 177.300 0.176 0.000 1.150 276 P CA 1.392 64.609 63.100 0.195 0.000 0.837 276 P CB -0.080 31.676 31.700 0.094 0.000 0.786 277 Q N -1.109 118.765 119.800 0.124 0.000 2.084 277 Q HA -0.154 4.190 4.340 0.007 0.000 0.202 277 Q C 2.066 178.068 176.000 0.003 0.000 0.978 277 Q CA 1.025 56.877 55.803 0.083 0.000 0.844 277 Q CB -0.818 27.976 28.738 0.092 0.000 0.898 277 Q HN 0.168 nan 8.270 nan 0.000 0.426 278 L N 0.714 121.913 121.223 -0.039 0.000 2.046 278 L HA -0.081 4.263 4.340 0.007 0.000 0.208 278 L C 2.142 178.690 176.870 -0.536 0.000 1.077 278 L CA 1.980 56.619 54.840 -0.335 0.000 0.747 278 L CB -0.835 40.965 42.059 -0.432 0.000 0.896 278 L HN 0.111 nan 8.230 nan 0.000 0.432 279 A N -0.919 121.834 122.820 -0.112 0.000 1.978 279 A HA -0.219 4.105 4.320 0.007 0.000 0.220 279 A C 1.968 179.665 177.584 0.188 0.000 1.170 279 A CA 1.852 53.920 52.037 0.052 0.000 0.636 279 A CB -0.730 18.542 19.000 0.452 0.000 0.810 279 A HN 0.535 nan 8.150 nan 0.000 0.448 280 D N -0.480 120.015 120.400 0.159 0.000 2.117 280 D HA -0.116 4.528 4.640 0.007 0.000 0.198 280 D C 1.874 178.240 176.300 0.109 0.000 0.982 280 D CA 1.273 55.391 54.000 0.196 0.000 0.828 280 D CB -0.407 40.467 40.800 0.124 0.000 0.967 280 D HN 0.381 nan 8.370 nan 0.000 0.464 281 L N 0.374 121.562 121.223 -0.058 0.000 2.012 281 L HA -0.231 4.113 4.340 0.007 0.000 0.210 281 L C 2.129 178.997 176.870 -0.005 0.000 1.073 281 L CA 1.645 56.431 54.840 -0.089 0.000 0.748 281 L CB -0.820 41.101 42.059 -0.229 0.000 0.891 281 L HN -0.016 nan 8.230 nan 0.000 0.431 282 Y N -0.437 119.821 120.300 -0.071 0.000 2.165 282 Y HA -0.244 4.310 4.550 0.007 0.000 0.286 282 Y C 2.904 178.814 175.900 0.016 0.000 1.155 282 Y CA 1.517 59.556 58.100 -0.102 0.000 1.164 282 Y CB -1.342 36.936 38.460 -0.304 0.000 0.978 282 Y HN 0.359 nan 8.280 nan 0.000 0.513 283 H N -0.430 118.824 119.070 0.308 0.000 2.352 283 H HA -0.133 4.427 4.556 0.007 0.000 0.299 283 H C 2.441 177.855 175.328 0.144 0.000 1.097 283 H CA 1.817 57.994 56.048 0.215 0.000 1.311 283 H CB -0.557 29.313 29.762 0.179 0.000 1.377 283 H HN 0.416 nan 8.280 nan 0.000 0.504 284 S N 0.652 116.496 115.700 0.239 0.000 2.383 284 S HA -0.067 4.407 4.470 0.007 0.000 0.227 284 S C 2.367 177.072 174.600 0.176 0.000 1.026 284 S CA 0.628 58.925 58.200 0.163 0.000 0.981 284 S CB -0.716 62.557 63.200 0.122 0.000 0.818 284 S HN 0.259 nan 8.310 nan 0.000 0.472 285 L N 0.301 121.659 121.223 0.225 0.000 2.017 285 L HA -0.071 4.273 4.340 0.007 0.000 0.208 285 L C 2.942 179.988 176.870 0.294 0.000 1.073 285 L CA 1.707 56.739 54.840 0.320 0.000 0.745 285 L CB -0.639 41.587 42.059 0.277 0.000 0.894 285 L HN 0.325 nan 8.230 nan 0.000 0.432 286 M N -0.442 119.285 119.600 0.212 0.000 2.149 286 M HA -0.217 4.267 4.480 0.007 0.000 0.261 286 M C 2.206 178.577 176.300 0.119 0.000 1.064 286 M CA 1.777 57.174 55.300 0.163 0.000 1.102 286 M CB -0.257 32.430 32.600 0.144 0.000 1.369 286 M HN 0.096 nan 8.290 nan 0.000 0.408 287 K N -0.621 119.840 120.400 0.102 0.000 2.148 287 K HA -0.060 4.264 4.320 0.007 0.000 0.204 287 K C 1.952 178.529 176.600 -0.038 0.000 1.050 287 K CA 0.734 57.044 56.287 0.038 0.000 0.942 287 K CB -0.021 32.502 32.500 0.038 0.000 0.724 287 K HN 0.209 nan 8.250 nan 0.000 0.446 288 R N -0.260 120.178 120.500 -0.103 0.000 2.254 288 R HA 0.136 4.480 4.340 0.007 0.000 0.195 288 R C 0.008 175.915 176.300 -0.656 0.000 0.957 288 R CA 0.587 56.435 56.100 -0.420 0.000 1.024 288 R CB 0.327 30.257 30.300 -0.617 0.000 0.952 288 R HN 0.151 nan 8.270 nan 0.000 0.484 289 Y N -0.006 120.328 120.300 0.055 0.000 2.553 289 Y HA 0.342 4.897 4.550 0.007 0.000 0.347 289 Y C -1.967 173.963 175.900 0.050 0.000 1.019 289 Y CA -2.905 55.228 58.100 0.055 0.000 1.032 289 Y CB 1.686 40.188 38.460 0.071 0.000 1.284 289 Y HN -0.145 nan 8.280 nan 0.000 0.466 290 P HA 0.194 nan 4.420 nan 0.000 0.225 290 P C -0.525 176.845 177.300 0.117 0.000 1.768 290 P CA 0.397 63.571 63.100 0.123 0.000 0.943 290 P CB -0.535 31.222 31.700 0.095 0.000 1.936 291 I N 1.426 122.074 120.570 0.130 0.000 2.396 291 I HA -0.001 4.173 4.170 0.007 0.000 0.289 291 I C 1.713 177.884 176.117 0.090 0.000 1.056 291 I CA -0.220 61.139 61.300 0.098 0.000 1.365 291 I CB 1.441 39.494 38.000 0.087 0.000 1.407 291 I HN -0.012 nan 8.210 nan 0.000 0.509 292 V N 1.554 121.535 119.914 0.112 0.000 3.578 292 V HA 0.321 4.445 4.120 0.007 0.000 0.290 292 V C 0.468 176.684 176.094 0.203 0.000 1.376 292 V CA 0.008 62.415 62.300 0.179 0.000 1.083 292 V CB 0.273 32.264 31.823 0.281 0.000 0.911 292 V HN 0.648 nan 8.190 nan 0.000 0.433 293 S N -0.044 115.732 115.700 0.127 0.000 2.562 293 S HA 0.763 5.237 4.470 0.007 0.000 0.274 293 S C -1.357 173.213 174.600 -0.050 0.000 1.160 293 S CA -0.491 57.744 58.200 0.059 0.000 0.933 293 S CB 1.625 64.865 63.200 0.066 0.000 1.100 293 S HN 0.337 nan 8.310 nan 0.000 0.468 294 I N 3.318 123.824 120.570 -0.107 0.000 2.478 294 I HA 0.426 4.600 4.170 0.007 0.000 0.287 294 I C -0.301 175.685 176.117 -0.217 0.000 1.042 294 I CA -0.509 60.657 61.300 -0.223 0.000 1.067 294 I CB 2.007 39.813 38.000 -0.323 0.000 1.233 294 I HN 0.623 nan 8.210 nan 0.000 0.431 295 E N 5.598 125.653 120.200 -0.242 0.000 2.191 295 E HA 0.186 4.540 4.350 0.007 0.000 0.278 295 E C -0.821 175.637 176.600 -0.237 0.000 0.972 295 E CA -0.434 55.866 56.400 -0.166 0.000 0.804 295 E CB 0.956 30.575 29.700 -0.137 0.000 1.110 295 E HN 0.514 nan 8.360 nan 0.000 0.394 296 D N 4.102 124.435 120.400 -0.112 0.000 2.697 296 D HA -0.146 4.498 4.640 0.007 0.000 0.235 296 D C -1.816 174.117 176.300 -0.612 0.000 1.167 296 D CA 0.469 54.361 54.000 -0.181 0.000 0.656 296 D CB -0.491 40.273 40.800 -0.059 0.000 1.025 296 D HN 0.465 nan 8.370 nan 0.000 0.419 297 P HA -0.123 nan 4.420 nan 0.000 0.220 297 P C 0.353 176.678 177.300 -1.626 0.000 1.148 297 P CA 1.153 63.435 63.100 -1.364 0.000 0.803 297 P CB 0.234 30.991 31.700 -1.571 0.000 0.782 298 F N -1.012 118.319 119.950 -1.032 0.000 2.640 298 F HA 0.622 5.153 4.527 0.007 0.000 0.324 298 F C 0.605 176.229 175.800 -0.293 0.000 1.077 298 F CA -1.599 55.965 58.000 -0.727 0.000 0.965 298 F CB 0.399 38.913 39.000 -0.809 0.000 1.351 298 F HN -0.240 nan 8.300 nan 0.000 0.487 299 A N 0.286 123.122 122.820 0.027 0.000 2.366 299 A HA 0.244 4.568 4.320 0.007 0.000 0.249 299 A C 1.272 178.810 177.584 -0.076 0.000 1.084 299 A CA -0.032 51.856 52.037 -0.248 0.000 0.794 299 A CB -0.034 18.318 19.000 -1.080 0.000 1.034 299 A HN 0.941 nan 8.150 nan 0.000 0.491 300 E N 0.027 120.126 120.200 -0.169 0.000 2.267 300 E HA -0.195 4.159 4.350 0.007 0.000 0.197 300 E C -0.414 175.933 176.600 -0.422 0.000 0.998 300 E CA 1.598 57.864 56.400 -0.224 0.000 0.830 300 E CB -0.069 29.547 29.700 -0.141 0.000 0.751 300 E HN 0.653 nan 8.360 nan 0.000 0.491 301 D N 0.500 120.685 120.400 -0.359 0.000 2.503 301 D HA 0.009 4.653 4.640 0.007 0.000 0.218 301 D C -0.288 175.845 176.300 -0.278 0.000 1.183 301 D CA -0.045 53.745 54.000 -0.351 0.000 0.827 301 D CB 0.331 41.115 40.800 -0.027 0.000 1.034 301 D HN 0.017 nan 8.370 nan 0.000 0.510 302 D N -0.011 120.237 120.400 -0.253 0.000 2.845 302 D HA 0.020 4.664 4.640 0.007 0.000 0.235 302 D C 0.968 177.365 176.300 0.162 0.000 1.158 302 D CA -0.416 53.571 54.000 -0.022 0.000 0.990 302 D CB -0.397 40.348 40.800 -0.091 0.000 1.094 302 D HN 0.100 nan 8.370 nan 0.000 0.486 303 W N 0.912 122.293 121.300 0.136 0.000 2.325 303 W HA -0.213 4.451 4.660 0.007 0.000 0.299 303 W C 2.560 179.177 176.519 0.163 0.000 1.215 303 W CA 1.633 59.042 57.345 0.106 0.000 1.244 303 W CB -0.380 29.086 29.460 0.010 0.000 1.140 303 W HN 0.371 nan 8.180 nan 0.000 0.523 304 E N 0.367 120.766 120.200 0.332 0.000 2.072 304 E HA -0.086 4.268 4.350 0.007 0.000 0.191 304 E C 1.944 178.637 176.600 0.155 0.000 0.985 304 E CA 1.789 58.321 56.400 0.221 0.000 0.801 304 E CB -1.125 28.668 29.700 0.154 0.000 0.750 304 E HN 0.313 nan 8.360 nan 0.000 0.452 305 A N -0.225 122.617 122.820 0.037 0.000 1.902 305 A HA -0.022 4.301 4.320 0.007 0.000 0.217 305 A C 2.199 179.531 177.584 -0.420 0.000 1.181 305 A CA 1.528 53.357 52.037 -0.347 0.000 0.623 305 A CB -0.816 17.784 19.000 -0.667 0.000 0.818 305 A HN 0.681 nan 8.150 nan 0.000 0.443 306 W N 0.406 121.585 121.300 -0.202 0.000 2.333 306 W HA -0.133 4.531 4.660 0.006 0.000 0.316 306 W C 2.933 179.575 176.519 0.205 0.000 1.215 306 W CA 1.838 59.239 57.345 0.093 0.000 1.278 306 W CB -0.725 28.805 29.460 0.115 0.000 1.154 306 W HN 0.249 nan 8.180 nan 0.000 0.486 307 S N -1.560 114.410 115.700 0.449 0.000 2.368 307 S HA -0.280 4.194 4.470 0.007 0.000 0.225 307 S C 1.725 176.526 174.600 0.335 0.000 1.030 307 S CA 1.571 59.989 58.200 0.363 0.000 0.999 307 S CB -0.810 62.564 63.200 0.291 0.000 0.844 307 S HN 0.407 nan 8.310 nan 0.000 0.459 308 H N -0.208 118.975 119.070 0.188 0.000 2.293 308 H HA -0.132 4.428 4.556 0.007 0.000 0.300 308 H C 2.178 177.636 175.328 0.217 0.000 1.082 308 H CA 1.803 57.941 56.048 0.150 0.000 1.308 308 H CB -0.440 29.365 29.762 0.071 0.000 1.375 308 H HN 0.421 nan 8.280 nan 0.000 0.495 309 F N 0.984 120.875 119.950 -0.098 0.000 2.095 309 F HA -0.220 4.311 4.527 0.006 0.000 0.298 309 F C 2.448 178.282 175.800 0.057 0.000 1.104 309 F CA 1.507 59.489 58.000 -0.030 0.000 1.232 309 F CB -1.089 38.029 39.000 0.196 0.000 0.987 309 F HN 0.155 nan 8.300 nan 0.000 0.475 310 F N 1.347 121.310 119.950 0.020 0.000 2.202 310 F HA -0.212 4.319 4.527 0.007 0.000 0.301 310 F C 2.280 178.005 175.800 -0.125 0.000 1.082 310 F CA 1.765 59.720 58.000 -0.076 0.000 1.313 310 F CB -0.533 38.516 39.000 0.082 0.000 1.024 310 F HN -0.103 nan 8.300 nan 0.000 0.495 311 K N -0.956 119.424 120.400 -0.034 0.000 2.113 311 K HA -0.195 4.129 4.320 0.007 0.000 0.208 311 K C 1.588 178.047 176.600 -0.234 0.000 1.047 311 K CA 2.009 58.243 56.287 -0.089 0.000 0.928 311 K CB -0.463 32.024 32.500 -0.021 0.000 0.716 311 K HN 0.470 nan 8.250 nan 0.000 0.446 312 T N -4.139 110.240 114.554 -0.292 0.000 3.058 312 T HA 0.376 4.730 4.350 0.007 0.000 0.278 312 T C 1.568 176.096 174.700 -0.286 0.000 0.974 312 T CA 0.208 62.160 62.100 -0.248 0.000 0.893 312 T CB 0.691 69.457 68.868 -0.170 0.000 1.138 312 T HN 0.074 nan 8.240 nan 0.000 0.529 313 A N 2.217 124.691 122.820 -0.577 0.000 1.859 313 A HA 0.342 4.666 4.320 0.007 0.000 0.217 313 A C 2.479 179.827 177.584 -0.395 0.000 1.198 313 A CA 1.966 53.576 52.037 -0.713 0.000 0.629 313 A CB -1.598 16.808 19.000 -0.990 0.000 0.830 313 A HN 1.631 nan 8.150 nan 0.000 0.446 314 G N -1.356 107.187 108.800 -0.428 0.000 2.189 314 G HA2 -0.279 3.685 3.960 0.007 0.000 0.267 314 G HA3 -0.279 3.685 3.960 0.007 0.000 0.267 314 G C 0.320 175.077 174.900 -0.237 0.000 0.975 314 G CA 0.957 45.881 45.100 -0.292 0.000 0.644 314 G HN 1.609 nan 8.290 nan 0.000 0.537 315 I N -3.763 116.656 120.570 -0.251 0.000 3.206 315 I HA 0.729 4.903 4.170 0.007 0.000 0.313 315 I C 0.224 176.222 176.117 -0.198 0.000 1.103 315 I CA -1.571 59.623 61.300 -0.177 0.000 0.985 315 I CB 1.412 39.366 38.000 -0.077 0.000 1.240 315 I HN 0.027 nan 8.210 nan 0.000 0.464 316 Q N 2.143 121.848 119.800 -0.158 0.000 2.263 316 Q HA 0.205 4.549 4.340 0.007 0.000 0.289 316 Q C -1.269 174.713 176.000 -0.031 0.000 1.061 316 Q CA 0.129 55.857 55.803 -0.126 0.000 0.927 316 Q CB 0.546 29.297 28.738 0.022 0.000 1.154 316 Q HN 0.465 nan 8.270 nan 0.000 0.378 317 I N 5.635 126.218 120.570 0.020 0.000 2.382 317 I HA 0.257 4.431 4.170 0.007 0.000 0.286 317 I C -0.534 175.596 176.117 0.020 0.000 1.002 317 I CA -0.635 60.712 61.300 0.078 0.000 1.135 317 I CB 1.336 39.501 38.000 0.276 0.000 1.288 317 I HN 0.396 nan 8.210 nan 0.000 0.448 318 V N 5.598 125.526 119.914 0.024 0.000 2.394 318 V HA 0.602 4.726 4.120 0.007 0.000 0.282 318 V C 0.623 176.798 176.094 0.135 0.000 1.031 318 V CA -0.747 61.555 62.300 0.004 0.000 0.881 318 V CB 1.566 33.356 31.823 -0.056 0.000 0.982 318 V HN 0.837 nan 8.190 nan 0.000 0.451 319 A N 2.995 125.861 122.820 0.076 0.000 2.276 319 A HA 0.588 4.912 4.320 0.007 0.000 0.300 319 A C 0.241 177.849 177.584 0.039 0.000 1.235 319 A CA -0.190 51.875 52.037 0.046 0.000 0.867 319 A CB 0.718 19.681 19.000 -0.062 0.000 1.137 319 A HN 0.911 nan 8.150 nan 0.000 0.527 320 D N 1.506 121.930 120.400 0.041 0.000 3.074 320 D HA 0.025 4.669 4.640 0.007 0.000 0.227 320 D C 1.666 177.955 176.300 -0.019 0.000 1.553 320 D CA 0.182 54.189 54.000 0.011 0.000 1.347 320 D CB 0.100 40.907 40.800 0.011 0.000 1.021 320 D HN 0.305 nan 8.370 nan 0.000 0.260 321 R N 0.128 120.618 120.500 -0.015 0.000 2.120 321 R HA 0.043 4.387 4.340 0.007 0.000 0.234 321 R C 2.317 178.550 176.300 -0.112 0.000 1.123 321 R CA 0.909 56.985 56.100 -0.041 0.000 0.975 321 R CB -0.976 29.303 30.300 -0.035 0.000 0.866 321 R HN 0.327 nan 8.270 nan 0.000 0.446 322 L N -0.247 120.853 121.223 -0.204 0.000 2.046 322 L HA -0.144 4.200 4.340 0.007 0.000 0.208 322 L C 1.723 178.385 176.870 -0.346 0.000 1.077 322 L CA 2.472 57.015 54.840 -0.494 0.000 0.747 322 L CB -0.470 40.963 42.059 -1.043 0.000 0.896 322 L HN 0.444 nan 8.230 nan 0.000 0.432 323 T N -4.179 110.258 114.554 -0.194 0.000 3.023 323 T HA 0.096 4.450 4.350 0.007 0.000 0.249 323 T C 1.025 175.691 174.700 -0.058 0.000 1.050 323 T CA 0.400 62.443 62.100 -0.095 0.000 1.088 323 T CB -0.633 68.216 68.868 -0.031 0.000 0.946 323 T HN 0.556 nan 8.240 nan 0.000 0.480 324 V N 1.148 121.039 119.914 -0.039 0.000 5.176 324 V HA -0.267 3.857 4.120 0.007 0.000 0.252 324 V C 0.428 176.520 176.094 -0.003 0.000 0.665 324 V CA 0.851 63.147 62.300 -0.005 0.000 0.654 324 V CB -3.492 28.346 31.823 0.025 0.000 0.440 324 V HN 0.796 nan 8.190 nan 0.000 0.806 325 T N -1.362 113.185 114.554 -0.012 0.000 3.935 325 T HA -0.295 4.059 4.350 0.007 0.000 0.346 325 T C 0.306 174.989 174.700 -0.028 0.000 0.758 325 T CA 1.552 63.641 62.100 -0.019 0.000 1.874 325 T CB -1.744 67.120 68.868 -0.008 0.000 1.875 325 T HN 1.349 nan 8.240 nan 0.000 0.802 326 N N 0.903 119.583 118.700 -0.033 0.000 2.424 326 N HA 0.240 4.984 4.740 0.007 0.000 0.271 326 N C -1.927 173.544 175.510 -0.066 0.000 0.985 326 N CA -2.242 50.788 53.050 -0.033 0.000 0.921 326 N CB 2.138 40.618 38.487 -0.011 0.000 1.149 326 N HN -0.066 nan 8.380 nan 0.000 0.492 327 P HA -0.128 nan 4.420 nan 0.000 0.215 327 P C 1.252 178.486 177.300 -0.111 0.000 1.153 327 P CA 2.065 65.108 63.100 -0.096 0.000 0.853 327 P CB 0.304 31.957 31.700 -0.077 0.000 0.788 328 K N 0.497 120.843 120.400 -0.089 0.000 2.057 328 K HA -0.147 4.177 4.320 0.007 0.000 0.207 328 K C 2.144 178.670 176.600 -0.123 0.000 1.049 328 K CA 1.388 57.614 56.287 -0.101 0.000 0.931 328 K CB -1.360 31.096 32.500 -0.074 0.000 0.714 328 K HN 0.073 nan 8.250 nan 0.000 0.440 329 R N 0.027 120.463 120.500 -0.106 0.000 2.081 329 R HA 0.073 4.417 4.340 0.007 0.000 0.235 329 R C 2.404 178.681 176.300 -0.038 0.000 1.131 329 R CA 1.480 57.547 56.100 -0.056 0.000 0.960 329 R CB -0.695 29.565 30.300 -0.066 0.000 0.856 329 R HN 0.561 nan 8.270 nan 0.000 0.436 330 I N 0.999 121.500 120.570 -0.116 0.000 2.179 330 I HA -0.262 3.912 4.170 0.007 0.000 0.242 330 I C 2.663 178.597 176.117 -0.305 0.000 1.088 330 I CA 1.412 62.576 61.300 -0.227 0.000 1.357 330 I CB -0.560 37.273 38.000 -0.278 0.000 1.051 330 I HN 0.097 nan 8.210 nan 0.000 0.409 331 A N 0.442 123.114 122.820 -0.247 0.000 1.908 331 A HA -0.234 4.090 4.320 0.007 0.000 0.218 331 A C 2.396 179.843 177.584 -0.227 0.000 1.181 331 A CA 2.641 54.535 52.037 -0.238 0.000 0.627 331 A CB -1.178 17.711 19.000 -0.185 0.000 0.818 331 A HN 0.409 nan 8.150 nan 0.000 0.445 332 T N 0.195 114.606 114.554 -0.239 0.000 2.708 332 T HA -0.008 4.346 4.350 0.007 0.000 0.266 332 T C 2.234 176.757 174.700 -0.295 0.000 1.037 332 T CA 1.635 63.520 62.100 -0.358 0.000 1.146 332 T CB -0.480 68.047 68.868 -0.568 0.000 0.865 332 T HN 0.615 nan 8.240 nan 0.000 0.435 333 A N 0.947 123.734 122.820 -0.056 0.000 1.933 333 A HA -0.017 4.307 4.320 0.007 0.000 0.218 333 A C 2.284 179.986 177.584 0.196 0.000 1.175 333 A CA 1.166 53.353 52.037 0.250 0.000 0.628 333 A CB -0.768 18.459 19.000 0.379 0.000 0.814 333 A HN 0.521 nan 8.150 nan 0.000 0.444 334 I N -0.812 119.725 120.570 -0.055 0.000 2.142 334 I HA -0.246 3.928 4.170 0.007 0.000 0.240 334 I C 2.641 178.749 176.117 -0.016 0.000 1.078 334 I CA 1.756 63.003 61.300 -0.088 0.000 1.343 334 I CB -0.320 37.437 38.000 -0.405 0.000 1.046 334 I HN 0.487 nan 8.210 nan 0.000 0.405 335 E N 1.448 121.597 120.200 -0.085 0.000 2.077 335 E HA -0.250 4.104 4.350 0.007 0.000 0.193 335 E C 1.907 178.484 176.600 -0.038 0.000 0.989 335 E CA 1.323 57.679 56.400 -0.073 0.000 0.800 335 E CB 0.083 29.709 29.700 -0.123 0.000 0.746 335 E HN 0.409 nan 8.360 nan 0.000 0.452 336 K N -0.126 120.246 120.400 -0.047 0.000 2.525 336 K HA -0.030 4.294 4.320 0.007 0.000 0.192 336 K C 0.701 177.349 176.600 0.080 0.000 1.029 336 K CA 0.812 57.103 56.287 0.007 0.000 1.029 336 K CB 0.028 32.522 32.500 -0.010 0.000 0.814 336 K HN 0.089 nan 8.250 nan 0.000 0.503 337 K N 0.307 120.743 120.400 0.060 0.000 3.278 337 K HA -0.242 4.082 4.320 0.007 0.000 0.270 337 K C 0.725 177.247 176.600 -0.130 0.000 0.955 337 K CA 0.998 57.264 56.287 -0.035 0.000 0.723 337 K CB -2.921 29.614 32.500 0.058 0.000 1.382 337 K HN 0.451 nan 8.250 nan 0.000 0.461 338 A N -1.034 121.790 122.820 0.007 0.000 2.021 338 A HA 0.668 4.992 4.320 0.007 0.000 0.216 338 A C 1.384 179.009 177.584 0.067 0.000 1.163 338 A CA 2.001 54.137 52.037 0.164 0.000 0.676 338 A CB 0.098 19.237 19.000 0.232 0.000 0.818 338 A HN 2.489 nan 8.150 nan 0.000 0.453 339 A N -0.885 121.671 122.820 -0.439 0.000 2.536 339 A HA 0.559 4.883 4.320 0.007 0.000 0.293 339 A C -1.222 175.615 177.584 -1.245 0.000 1.119 339 A CA 0.231 51.944 52.037 -0.539 0.000 0.654 339 A CB 0.362 19.178 19.000 -0.307 0.000 1.291 339 A HN 0.287 nan 8.150 nan 0.000 0.439 340 D N -1.378 118.425 120.400 -0.994 0.000 2.602 340 D HA 0.531 5.175 4.640 0.007 0.000 0.265 340 D C -0.213 175.597 176.300 -0.817 0.000 1.454 340 D CA 0.761 54.039 54.000 -1.203 0.000 0.795 340 D CB 0.413 41.137 40.800 -0.127 0.000 1.140 340 D HN 1.237 nan 8.370 nan 0.000 0.486 341 A N 0.227 122.576 122.820 -0.784 0.000 2.520 341 A HA 0.620 4.944 4.320 0.007 0.000 0.298 341 A C -1.846 175.739 177.584 0.002 0.000 1.051 341 A CA -0.909 51.028 52.037 -0.167 0.000 0.690 341 A CB 1.571 20.567 19.000 -0.005 0.000 1.281 341 A HN 0.172 nan 8.150 nan 0.000 0.402 342 L N 2.015 123.404 121.223 0.276 0.000 2.275 342 L HA 0.681 5.025 4.340 0.007 0.000 0.288 342 L C -0.822 176.097 176.870 0.081 0.000 1.046 342 L CA -0.587 54.399 54.840 0.244 0.000 0.805 342 L CB 1.175 43.364 42.059 0.216 0.000 1.193 342 L HN 0.666 nan 8.230 nan 0.000 0.426 343 L N 5.911 127.165 121.223 0.052 0.000 2.325 343 L HA 0.370 4.714 4.340 0.007 0.000 0.284 343 L C -0.696 176.189 176.870 0.024 0.000 1.089 343 L CA 0.326 55.178 54.840 0.020 0.000 0.836 343 L CB 0.678 42.743 42.059 0.010 0.000 1.184 343 L HN 0.709 nan 8.230 nan 0.000 0.444 344 L N 6.142 127.378 121.223 0.022 0.000 2.264 344 L HA 0.416 4.760 4.340 0.007 0.000 0.287 344 L C -0.575 176.318 176.870 0.038 0.000 1.039 344 L CA -0.261 54.590 54.840 0.018 0.000 0.829 344 L CB 0.113 42.175 42.059 0.004 0.000 1.211 344 L HN 0.566 nan 8.230 nan 0.000 0.427 345 K N 4.430 124.850 120.400 0.034 0.000 2.334 345 K HA 0.176 4.500 4.320 0.007 0.000 0.265 345 K C 1.070 177.688 176.600 0.030 0.000 1.039 345 K CA -0.377 55.936 56.287 0.043 0.000 0.920 345 K CB 1.767 34.289 32.500 0.036 0.000 1.160 345 K HN 0.596 nan 8.250 nan 0.000 0.451 346 V N 0.499 120.437 119.914 0.040 0.000 2.392 346 V HA -0.302 3.822 4.120 0.007 0.000 0.249 346 V C 1.656 177.746 176.094 -0.008 0.000 1.059 346 V CA 1.982 64.295 62.300 0.021 0.000 1.051 346 V CB -0.527 31.314 31.823 0.029 0.000 0.658 346 V HN 0.854 nan 8.190 nan 0.000 0.455 347 N N 0.386 119.080 118.700 -0.009 0.000 2.515 347 N HA -0.154 4.590 4.740 0.007 0.000 0.185 347 N C 1.765 177.265 175.510 -0.015 0.000 1.109 347 N CA 1.468 54.504 53.050 -0.024 0.000 0.903 347 N CB -0.190 38.280 38.487 -0.029 0.000 0.969 347 N HN 0.747 nan 8.380 nan 0.000 0.450 348 Q N -0.608 119.189 119.800 -0.005 0.000 2.331 348 Q HA 0.131 4.475 4.340 0.007 0.000 0.203 348 Q C 1.238 177.236 176.000 -0.003 0.000 0.944 348 Q CA 0.490 56.292 55.803 -0.001 0.000 0.892 348 Q CB 0.145 28.886 28.738 0.006 0.000 0.983 348 Q HN 0.335 nan 8.270 nan 0.000 0.482 349 I N -2.092 118.474 120.570 -0.008 0.000 3.445 349 I HA 0.255 4.429 4.170 0.007 0.000 0.288 349 I C 1.196 177.304 176.117 -0.014 0.000 1.198 349 I CA 1.450 62.744 61.300 -0.010 0.000 1.417 349 I CB 0.920 38.912 38.000 -0.013 0.000 1.205 349 I HN 0.232 nan 8.210 nan 0.000 0.448 350 G N 0.205 108.993 108.800 -0.020 0.000 2.218 350 G HA2 -0.177 3.787 3.960 0.007 0.000 0.216 350 G HA3 -0.177 3.787 3.960 0.007 0.000 0.216 350 G C 0.510 175.392 174.900 -0.029 0.000 0.994 350 G CA 0.319 45.403 45.100 -0.027 0.000 0.637 350 G HN 0.746 nan 8.290 nan 0.000 0.505 351 T N -2.348 112.193 114.554 -0.021 0.000 2.900 351 T HA 0.656 5.010 4.350 0.007 0.000 0.303 351 T C 0.946 175.641 174.700 -0.009 0.000 1.142 351 T CA 0.056 62.148 62.100 -0.014 0.000 1.007 351 T CB 2.069 70.944 68.868 0.010 0.000 1.156 351 T HN 0.895 nan 8.240 nan 0.000 0.490 352 L N 2.113 123.333 121.223 -0.005 0.000 2.017 352 L HA 0.024 4.368 4.340 0.007 0.000 0.208 352 L C 2.616 179.514 176.870 0.045 0.000 1.073 352 L CA 2.163 57.024 54.840 0.036 0.000 0.745 352 L CB -1.216 40.885 42.059 0.070 0.000 0.894 352 L HN 0.872 nan 8.230 nan 0.000 0.432 353 S N -0.343 115.380 115.700 0.038 0.000 2.365 353 S HA -0.251 4.223 4.470 0.007 0.000 0.225 353 S C 1.786 176.392 174.600 0.011 0.000 1.039 353 S CA 1.816 60.032 58.200 0.027 0.000 1.033 353 S CB -0.443 62.774 63.200 0.030 0.000 0.887 353 S HN 0.570 nan 8.310 nan 0.000 0.447 354 E N 0.789 120.992 120.200 0.005 0.000 2.150 354 E HA -0.057 4.297 4.350 0.007 0.000 0.193 354 E C 2.275 178.865 176.600 -0.016 0.000 0.985 354 E CA 1.033 57.427 56.400 -0.010 0.000 0.814 354 E CB -0.120 29.573 29.700 -0.012 0.000 0.752 354 E HN 0.318 nan 8.360 nan 0.000 0.466 355 S N 0.766 116.465 115.700 -0.002 0.000 2.355 355 S HA -0.107 4.367 4.470 0.007 0.000 0.222 355 S C 2.015 176.610 174.600 -0.009 0.000 1.031 355 S CA 0.728 58.929 58.200 0.001 0.000 0.993 355 S CB -0.115 63.106 63.200 0.035 0.000 0.859 355 S HN 0.205 nan 8.310 nan 0.000 0.453 356 I N 1.220 121.797 120.570 0.011 0.000 2.179 356 I HA -0.211 3.963 4.170 0.007 0.000 0.242 356 I C 2.534 178.636 176.117 -0.024 0.000 1.088 356 I CA 1.225 62.530 61.300 0.008 0.000 1.357 356 I CB -0.310 37.707 38.000 0.027 0.000 1.051 356 I HN 0.196 nan 8.210 nan 0.000 0.409 357 K N 1.650 122.033 120.400 -0.028 0.000 2.063 357 K HA -0.159 4.165 4.320 0.007 0.000 0.208 357 K C 2.040 178.587 176.600 -0.088 0.000 1.048 357 K CA 1.847 58.105 56.287 -0.047 0.000 0.928 357 K CB -0.475 32.002 32.500 -0.039 0.000 0.713 357 K HN 0.295 nan 8.250 nan 0.000 0.442 358 A N 0.468 123.230 122.820 -0.097 0.000 1.908 358 A HA -0.084 4.240 4.320 0.007 0.000 0.218 358 A C 2.390 179.847 177.584 -0.212 0.000 1.181 358 A CA 2.196 54.148 52.037 -0.140 0.000 0.627 358 A CB -1.158 17.776 19.000 -0.108 0.000 0.818 358 A HN 0.435 nan 8.150 nan 0.000 0.445 359 A N -0.781 121.903 122.820 -0.227 0.000 1.883 359 A HA -0.246 4.078 4.320 0.007 0.000 0.217 359 A C 2.141 179.407 177.584 -0.531 0.000 1.186 359 A CA 1.819 53.591 52.037 -0.442 0.000 0.624 359 A CB -0.637 18.168 19.000 -0.326 0.000 0.822 359 A HN 0.655 nan 8.150 nan 0.000 0.444 360 Q N -0.580 119.104 119.800 -0.194 0.000 2.084 360 Q HA -0.181 4.163 4.340 0.007 0.000 0.202 360 Q C 1.558 177.522 176.000 -0.060 0.000 0.978 360 Q CA 1.493 57.285 55.803 -0.017 0.000 0.844 360 Q CB -0.212 28.540 28.738 0.023 0.000 0.898 360 Q HN 0.599 nan 8.270 nan 0.000 0.426 361 D N -0.163 120.155 120.400 -0.137 0.000 2.144 361 D HA -0.102 4.542 4.640 0.007 0.000 0.199 361 D C 1.953 178.104 176.300 -0.248 0.000 0.984 361 D CA 1.054 54.951 54.000 -0.172 0.000 0.834 361 D CB -0.135 40.545 40.800 -0.200 0.000 0.955 361 D HN 0.058 nan 8.370 nan 0.000 0.465 362 S N 0.331 115.838 115.700 -0.322 0.000 2.348 362 S HA -0.116 4.358 4.470 0.007 0.000 0.221 362 S C 1.789 176.361 174.600 -0.048 0.000 1.033 362 S CA 0.612 58.613 58.200 -0.332 0.000 1.010 362 S CB -0.389 62.639 63.200 -0.286 0.000 0.891 362 S HN 0.147 nan 8.310 nan 0.000 0.442 363 F N 2.110 122.066 119.950 0.010 0.000 2.120 363 F HA -0.109 4.422 4.527 0.006 0.000 0.300 363 F C 2.649 178.459 175.800 0.016 0.000 1.095 363 F CA 0.327 58.348 58.000 0.036 0.000 1.249 363 F CB -1.420 37.588 39.000 0.014 0.000 0.995 363 F HN 0.197 nan 8.300 nan 0.000 0.480 364 A N -0.270 122.643 122.820 0.155 0.000 1.972 364 A HA 0.032 4.356 4.320 0.007 0.000 0.219 364 A C 2.260 179.870 177.584 0.043 0.000 1.169 364 A CA 1.565 53.641 52.037 0.065 0.000 0.635 364 A CB -1.097 17.907 19.000 0.007 0.000 0.810 364 A HN 0.274 nan 8.150 nan 0.000 0.446 365 A N -1.847 120.981 122.820 0.014 0.000 2.251 365 A HA 0.427 4.751 4.320 0.007 0.000 0.209 365 A C 1.725 179.445 177.584 0.228 0.000 1.187 365 A CA 1.091 53.146 52.037 0.030 0.000 0.823 365 A CB -0.940 17.942 19.000 -0.196 0.000 0.846 365 A HN 1.850 nan 8.150 nan 0.000 0.486 366 G N -2.403 106.554 108.800 0.262 0.000 2.148 366 G HA2 -0.271 3.693 3.960 0.007 0.000 0.254 366 G HA3 -0.271 3.693 3.960 0.007 0.000 0.254 366 G C -0.102 175.100 174.900 0.504 0.000 0.981 366 G CA 0.262 45.572 45.100 0.350 0.000 0.670 366 G HN 0.379 nan 8.290 nan 0.000 0.528 367 W N 0.488 121.874 121.300 0.143 0.000 2.161 367 W HA 0.608 5.272 4.660 0.006 0.000 0.344 367 W C 1.094 177.617 176.519 0.005 0.000 1.262 367 W CA 0.367 57.753 57.345 0.069 0.000 1.270 367 W CB 0.488 29.954 29.460 0.011 0.000 1.126 367 W HN 0.414 nan 8.180 nan 0.000 0.598 368 G N 0.021 108.817 108.800 -0.006 0.000 2.547 368 G HA2 0.560 4.524 3.960 0.007 0.000 0.291 368 G HA3 0.560 4.524 3.960 0.007 0.000 0.291 368 G C -1.633 173.353 174.900 0.144 0.000 1.211 368 G CA -0.655 44.443 45.100 -0.004 0.000 0.950 368 G HN 0.280 nan 8.290 nan 0.000 0.504 369 V N 0.793 120.805 119.914 0.164 0.000 2.569 369 V HA 0.369 4.493 4.120 0.007 0.000 0.301 369 V C -0.277 175.870 176.094 0.088 0.000 1.044 369 V CA -0.453 61.879 62.300 0.053 0.000 0.874 369 V CB 1.708 33.438 31.823 -0.155 0.000 1.002 369 V HN 0.775 nan 8.190 nan 0.000 0.424 370 M N 5.397 125.018 119.600 0.036 0.000 2.055 370 M HA 0.475 4.958 4.480 0.007 0.000 0.347 370 M C -0.780 175.530 176.300 0.016 0.000 1.123 370 M CA -0.486 54.816 55.300 0.003 0.000 1.035 370 M CB 1.145 33.680 32.600 -0.108 0.000 1.484 370 M HN 0.503 nan 8.290 nan 0.000 0.428 371 V N 3.624 123.565 119.914 0.045 0.000 2.655 371 V HA 0.126 4.250 4.120 0.007 0.000 0.300 371 V C 0.286 176.407 176.094 0.045 0.000 1.044 371 V CA 0.177 62.510 62.300 0.054 0.000 1.095 371 V CB 1.212 33.079 31.823 0.072 0.000 0.952 371 V HN 0.870 nan 8.190 nan 0.000 0.485 372 S N 3.221 118.962 115.700 0.069 0.000 2.521 372 S HA 0.515 4.989 4.470 0.007 0.000 0.295 372 S C -0.301 174.410 174.600 0.185 0.000 1.098 372 S CA -0.862 57.397 58.200 0.099 0.000 0.999 372 S CB 0.804 64.067 63.200 0.104 0.000 1.034 372 S HN 0.979 nan 8.310 nan 0.000 0.483 373 H N 2.416 121.517 119.070 0.051 0.000 2.430 373 H HA 0.636 5.196 4.556 0.006 0.000 0.359 373 H C -0.079 175.274 175.328 0.043 0.000 1.672 373 H CA -1.001 55.078 56.048 0.053 0.000 1.445 373 H CB 0.428 30.223 29.762 0.055 0.000 1.642 373 H HN 0.306 nan 8.280 nan 0.000 0.593 374 R N -0.362 120.123 120.500 -0.024 0.000 2.892 374 R HA 0.122 4.466 4.340 0.007 0.000 0.265 374 R C 1.249 177.384 176.300 -0.275 0.000 1.025 374 R CA -0.242 55.776 56.100 -0.135 0.000 0.982 374 R CB 1.492 31.767 30.300 -0.040 0.000 1.185 374 R HN 0.926 nan 8.270 nan 0.000 0.484 375 S N -0.306 115.283 115.700 -0.184 0.000 2.370 375 S HA -0.076 4.398 4.470 0.007 0.000 0.226 375 S C 1.121 175.671 174.600 -0.083 0.000 1.033 375 S CA 0.964 59.083 58.200 -0.135 0.000 1.011 375 S CB -0.295 62.879 63.200 -0.042 0.000 0.852 375 S HN 0.702 nan 8.310 nan 0.000 0.457 376 G N 2.323 111.091 108.800 -0.054 0.000 2.571 376 G HA2 0.498 4.462 3.960 0.007 0.000 0.327 376 G HA3 0.498 4.462 3.960 0.007 0.000 0.327 376 G C -0.266 174.623 174.900 -0.019 0.000 1.008 376 G CA -0.469 44.616 45.100 -0.026 0.000 1.136 376 G HN 0.194 nan 8.290 nan 0.000 0.444 377 E N 0.405 120.605 120.200 -0.001 0.000 2.601 377 E HA 0.654 5.008 4.350 0.007 0.000 0.250 377 E C 0.553 177.175 176.600 0.036 0.000 1.099 377 E CA -0.254 56.161 56.400 0.026 0.000 0.968 377 E CB 1.811 31.545 29.700 0.056 0.000 1.290 377 E HN 0.552 nan 8.360 nan 0.000 0.505 378 T N -2.879 111.705 114.554 0.050 0.000 2.778 378 T HA 0.184 4.538 4.350 0.007 0.000 0.293 378 T C 0.685 175.422 174.700 0.062 0.000 1.144 378 T CA -0.690 61.441 62.100 0.050 0.000 1.010 378 T CB 1.091 69.981 68.868 0.037 0.000 1.325 378 T HN 0.399 nan 8.240 nan 0.000 0.515 379 E N 0.295 120.531 120.200 0.060 0.000 2.472 379 E HA -0.077 4.277 4.350 0.007 0.000 0.200 379 E C 0.098 176.741 176.600 0.071 0.000 1.046 379 E CA 0.182 56.620 56.400 0.062 0.000 0.871 379 E CB -0.312 29.422 29.700 0.056 0.000 0.806 379 E HN 0.681 nan 8.360 nan 0.000 0.533 380 D N 2.226 122.673 120.400 0.078 0.000 2.424 380 D HA -0.025 4.619 4.640 0.007 0.000 0.244 380 D C 0.449 176.823 176.300 0.123 0.000 1.134 380 D CA 0.570 54.631 54.000 0.102 0.000 0.881 380 D CB 1.212 42.073 40.800 0.102 0.000 1.191 380 D HN 0.120 nan 8.370 nan 0.000 0.445 381 T N 1.136 115.770 114.554 0.133 0.000 3.176 381 T HA 0.035 4.389 4.350 0.007 0.000 0.263 381 T C 1.646 176.422 174.700 0.127 0.000 1.021 381 T CA -0.558 61.608 62.100 0.109 0.000 0.905 381 T CB -0.501 68.408 68.868 0.069 0.000 1.057 381 T HN 0.357 nan 8.240 nan 0.000 0.558 382 F N 3.118 123.099 119.950 0.053 0.000 2.120 382 F HA -0.071 4.459 4.527 0.006 0.000 0.300 382 F C 1.832 177.665 175.800 0.055 0.000 1.095 382 F CA 1.789 59.823 58.000 0.057 0.000 1.249 382 F CB -0.237 38.795 39.000 0.052 0.000 0.995 382 F HN 0.355 nan 8.300 nan 0.000 0.480 383 I N -1.370 119.333 120.570 0.221 0.000 2.614 383 I HA -0.054 4.120 4.170 0.007 0.000 0.258 383 I C 2.276 178.397 176.117 0.007 0.000 1.189 383 I CA 1.199 62.580 61.300 0.136 0.000 1.462 383 I CB -1.197 36.906 38.000 0.172 0.000 1.092 383 I HN 0.110 nan 8.210 nan 0.000 0.442 384 A N 2.065 124.873 122.820 -0.020 0.000 1.858 384 A HA -0.237 4.087 4.320 0.007 0.000 0.216 384 A C 1.834 179.346 177.584 -0.121 0.000 1.190 384 A CA 2.368 54.360 52.037 -0.075 0.000 0.617 384 A CB -1.038 17.919 19.000 -0.071 0.000 0.827 384 A HN 0.506 nan 8.150 nan 0.000 0.443 385 D N -0.714 119.595 120.400 -0.152 0.000 2.144 385 D HA -0.125 4.519 4.640 0.007 0.000 0.199 385 D C 1.775 177.969 176.300 -0.177 0.000 0.984 385 D CA 1.162 55.075 54.000 -0.145 0.000 0.834 385 D CB -0.149 40.537 40.800 -0.191 0.000 0.955 385 D HN 0.320 nan 8.370 nan 0.000 0.465 386 L N 0.277 121.326 121.223 -0.291 0.000 2.017 386 L HA -0.102 4.242 4.340 0.007 0.000 0.208 386 L C 2.167 179.033 176.870 -0.008 0.000 1.073 386 L CA 1.313 56.065 54.840 -0.147 0.000 0.745 386 L CB -0.655 41.387 42.059 -0.029 0.000 0.894 386 L HN 0.018 nan 8.230 nan 0.000 0.432 387 V N -1.242 118.672 119.914 0.000 0.000 2.407 387 V HA -0.238 3.886 4.120 0.007 0.000 0.248 387 V C 2.398 178.520 176.094 0.045 0.000 1.055 387 V CA 1.864 64.190 62.300 0.042 0.000 1.049 387 V CB -0.004 31.840 31.823 0.036 0.000 0.662 387 V HN 0.342 nan 8.190 nan 0.000 0.455 388 V N 0.662 120.577 119.914 0.001 0.000 2.307 388 V HA -0.111 4.013 4.120 0.007 0.000 0.245 388 V C 2.733 178.911 176.094 0.140 0.000 1.045 388 V CA 2.077 64.393 62.300 0.026 0.000 1.024 388 V CB -1.515 30.240 31.823 -0.114 0.000 0.651 388 V HN 0.616 nan 8.190 nan 0.000 0.449 389 G N -0.269 108.612 108.800 0.136 0.000 2.442 389 G HA2 -0.223 3.741 3.960 0.007 0.000 0.219 389 G HA3 -0.223 3.741 3.960 0.007 0.000 0.219 389 G C 1.533 176.506 174.900 0.122 0.000 1.141 389 G CA 0.863 46.053 45.100 0.151 0.000 0.763 389 G HN 0.484 nan 8.290 nan 0.000 0.554 390 L N -1.013 120.285 121.223 0.125 0.000 2.492 390 L HA 0.217 4.561 4.340 0.007 0.000 0.223 390 L C 1.684 178.665 176.870 0.185 0.000 1.132 390 L CA 0.131 55.085 54.840 0.191 0.000 0.850 390 L CB 0.032 42.224 42.059 0.222 0.000 0.966 390 L HN 0.251 nan 8.230 nan 0.000 0.454 391 R N 0.396 120.960 120.500 0.107 0.000 3.422 391 R HA -0.223 4.121 4.340 0.007 0.000 0.267 391 R C 1.365 177.679 176.300 0.022 0.000 1.074 391 R CA 0.665 56.783 56.100 0.031 0.000 0.718 391 R CB -1.449 28.812 30.300 -0.064 0.000 1.157 391 R HN 0.507 nan 8.270 nan 0.000 0.440 392 T N -4.387 110.258 114.554 0.151 0.000 2.978 392 T HA 0.148 4.502 4.350 0.007 0.000 0.262 392 T C 1.571 176.363 174.700 0.153 0.000 1.063 392 T CA 1.397 63.642 62.100 0.243 0.000 1.140 392 T CB 0.376 69.439 68.868 0.325 0.000 0.886 392 T HN 0.912 nan 8.240 nan 0.000 0.470 393 G N 1.292 110.164 108.800 0.120 0.000 2.195 393 G HA2 -0.204 3.760 3.960 0.007 0.000 0.246 393 G HA3 -0.204 3.760 3.960 0.007 0.000 0.246 393 G C -0.098 174.927 174.900 0.209 0.000 0.984 393 G CA 0.234 45.407 45.100 0.121 0.000 0.633 393 G HN 1.053 nan 8.290 nan 0.000 0.525 394 Q N -0.887 119.048 119.800 0.224 0.000 2.295 394 Q HA 0.784 5.128 4.340 0.007 0.000 0.268 394 Q C -1.107 175.004 176.000 0.185 0.000 1.010 394 Q CA -1.066 54.903 55.803 0.276 0.000 0.856 394 Q CB 2.414 31.363 28.738 0.351 0.000 1.349 394 Q HN 0.605 nan 8.270 nan 0.000 0.412 395 I N 1.408 122.105 120.570 0.210 0.000 2.647 395 I HA 0.521 4.695 4.170 0.007 0.000 0.295 395 I C -1.681 174.503 176.117 0.113 0.000 1.078 395 I CA -0.857 60.517 61.300 0.122 0.000 1.048 395 I CB 2.249 40.307 38.000 0.097 0.000 1.239 395 I HN 0.728 nan 8.210 nan 0.000 0.421 396 K N 4.620 125.014 120.400 -0.012 0.000 2.507 396 K HA 0.367 4.691 4.320 0.007 0.000 0.253 396 K C -0.577 175.785 176.600 -0.396 0.000 0.969 396 K CA -0.261 55.954 56.287 -0.120 0.000 0.908 396 K CB 1.338 33.761 32.500 -0.129 0.000 1.127 396 K HN 0.645 nan 8.250 nan 0.000 0.437 397 T N 1.972 116.279 114.554 -0.411 0.000 3.332 397 T HA 0.368 4.722 4.350 0.007 0.000 0.304 397 T C -0.087 174.462 174.700 -0.250 0.000 0.971 397 T CA 0.393 62.236 62.100 -0.428 0.000 0.954 397 T CB 0.046 68.873 68.868 -0.067 0.000 1.175 397 T HN 0.944 nan 8.240 nan 0.000 0.519 398 G N 1.005 109.629 108.800 -0.292 0.000 2.462 398 G HA2 0.379 4.343 3.960 0.007 0.000 0.685 398 G HA3 0.379 4.343 3.960 0.007 0.000 0.685 398 G C -0.160 174.731 174.900 -0.015 0.000 1.295 398 G CA -0.403 44.726 45.100 0.049 0.000 0.941 398 G HN 0.725 nan 8.290 nan 0.000 0.554 399 A N 0.316 123.121 122.820 -0.025 0.000 2.366 399 A HA 0.721 5.045 4.320 0.007 0.000 0.250 399 A C -1.135 176.273 177.584 -0.292 0.000 1.099 399 A CA -0.185 51.736 52.037 -0.194 0.000 0.794 399 A CB 0.137 18.995 19.000 -0.236 0.000 1.056 399 A HN 0.818 nan 8.150 nan 0.000 0.499 400 P HA 0.360 nan 4.420 nan 0.000 0.220 400 P C -0.653 176.387 177.300 -0.433 0.000 1.778 400 P CA 0.717 63.574 63.100 -0.405 0.000 0.912 400 P CB -0.361 31.101 31.700 -0.396 0.000 1.861 401 A N 0.828 123.455 122.820 -0.320 0.000 2.574 401 A HA 0.731 5.055 4.320 0.007 0.000 0.297 401 A C -0.753 176.808 177.584 -0.039 0.000 1.062 401 A CA -0.768 51.185 52.037 -0.140 0.000 0.686 401 A CB 1.245 20.186 19.000 -0.098 0.000 1.285 401 A HN 0.164 nan 8.150 nan 0.000 0.403 402 R N 0.673 121.182 120.500 0.015 0.000 1.156 402 R HA -0.112 4.232 4.340 0.007 0.000 0.422 402 R C 0.417 176.737 176.300 0.033 0.000 1.346 402 R CA 0.552 56.672 56.100 0.034 0.000 1.139 402 R CB -1.365 28.962 30.300 0.045 0.000 3.355 402 R HN 0.802 nan 8.270 nan 0.000 0.502 403 S N 1.577 117.300 115.700 0.039 0.000 2.489 403 S HA -0.119 4.355 4.470 0.007 0.000 0.228 403 S C 1.669 176.299 174.600 0.050 0.000 0.995 403 S CA 1.012 59.236 58.200 0.041 0.000 0.934 403 S CB -0.017 63.207 63.200 0.040 0.000 0.771 403 S HN 0.727 nan 8.310 nan 0.000 0.522 404 E N 1.942 122.175 120.200 0.056 0.000 2.265 404 E HA -0.175 4.179 4.350 0.007 0.000 0.196 404 E C 1.450 178.100 176.600 0.084 0.000 0.996 404 E CA 0.841 57.282 56.400 0.068 0.000 0.832 404 E CB -0.104 29.636 29.700 0.067 0.000 0.756 404 E HN 0.356 nan 8.360 nan 0.000 0.491 405 R N 0.501 121.047 120.500 0.076 0.000 2.074 405 R HA 0.199 4.543 4.340 0.007 0.000 0.218 405 R C 2.784 179.115 176.300 0.051 0.000 1.137 405 R CA 0.517 56.663 56.100 0.077 0.000 0.998 405 R CB -0.967 29.370 30.300 0.061 0.000 0.895 405 R HN 0.208 nan 8.270 nan 0.000 0.442 406 L N 1.341 122.584 121.223 0.034 0.000 2.191 406 L HA -0.079 4.264 4.340 0.007 0.000 0.212 406 L C 2.630 179.529 176.870 0.048 0.000 1.103 406 L CA 1.325 56.185 54.840 0.033 0.000 0.769 406 L CB -0.691 41.381 42.059 0.022 0.000 0.908 406 L HN 0.150 nan 8.230 nan 0.000 0.438 407 A N 0.066 122.917 122.820 0.051 0.000 1.908 407 A HA -0.262 4.062 4.320 0.007 0.000 0.218 407 A C 2.315 179.930 177.584 0.051 0.000 1.181 407 A CA 1.991 54.059 52.037 0.053 0.000 0.627 407 A CB -0.344 18.691 19.000 0.058 0.000 0.818 407 A HN 0.240 nan 8.150 nan 0.000 0.445 408 K N -0.203 120.231 120.400 0.057 0.000 2.062 408 K HA 0.093 4.417 4.320 0.007 0.000 0.205 408 K C 1.792 178.416 176.600 0.040 0.000 1.051 408 K CA 1.110 57.424 56.287 0.045 0.000 0.941 408 K CB -0.467 32.067 32.500 0.057 0.000 0.719 408 K HN 0.500 nan 8.250 nan 0.000 0.440 409 L N 0.856 122.131 121.223 0.088 0.000 2.056 409 L HA -0.179 4.165 4.340 0.007 0.000 0.207 409 L C 1.780 178.759 176.870 0.182 0.000 1.078 409 L CA 0.959 55.913 54.840 0.189 0.000 0.749 409 L CB -0.504 41.656 42.059 0.169 0.000 0.901 409 L HN 0.217 nan 8.230 nan 0.000 0.433 410 N N -0.052 118.708 118.700 0.101 0.000 2.120 410 N HA -0.234 4.510 4.740 0.007 0.000 0.188 410 N C 1.890 177.422 175.510 0.037 0.000 1.024 410 N CA 1.186 54.281 53.050 0.076 0.000 0.852 410 N CB -0.260 38.258 38.487 0.052 0.000 1.003 410 N HN 0.287 nan 8.380 nan 0.000 0.424 411 Q N 0.928 120.733 119.800 0.008 0.000 2.124 411 Q HA 0.048 4.392 4.340 0.007 0.000 0.202 411 Q C 2.002 177.933 176.000 -0.116 0.000 0.977 411 Q CA 1.050 56.835 55.803 -0.032 0.000 0.850 411 Q CB -0.334 28.393 28.738 -0.019 0.000 0.901 411 Q HN 0.377 nan 8.270 nan 0.000 0.429 412 L N -0.432 120.673 121.223 -0.196 0.000 2.046 412 L HA -0.186 4.158 4.340 0.007 0.000 0.208 412 L C 2.317 178.970 176.870 -0.361 0.000 1.077 412 L CA 0.956 55.506 54.840 -0.484 0.000 0.747 412 L CB -0.505 40.939 42.059 -1.024 0.000 0.896 412 L HN 0.290 nan 8.230 nan 0.000 0.432 413 L N -0.598 120.608 121.223 -0.028 0.000 2.013 413 L HA -0.262 4.082 4.340 0.007 0.000 0.212 413 L C 2.892 179.761 176.870 -0.001 0.000 1.073 413 L CA 1.502 56.407 54.840 0.109 0.000 0.753 413 L CB -0.549 41.596 42.059 0.142 0.000 0.890 413 L HN 0.244 nan 8.230 nan 0.000 0.432 414 R N -0.087 120.395 120.500 -0.028 0.000 2.081 414 R HA -0.125 4.219 4.340 0.007 0.000 0.235 414 R C 2.278 178.528 176.300 -0.083 0.000 1.131 414 R CA 1.342 57.422 56.100 -0.033 0.000 0.960 414 R CB -0.408 29.885 30.300 -0.012 0.000 0.856 414 R HN 0.340 nan 8.270 nan 0.000 0.436 415 I N 0.759 121.224 120.570 -0.175 0.000 2.226 415 I HA -0.267 3.907 4.170 0.007 0.000 0.245 415 I C 2.655 178.588 176.117 -0.308 0.000 1.100 415 I CA 1.312 62.406 61.300 -0.344 0.000 1.374 415 I CB -0.289 37.368 38.000 -0.571 0.000 1.057 415 I HN 0.279 nan 8.210 nan 0.000 0.413 416 E N 1.116 121.185 120.200 -0.219 0.000 2.085 416 E HA -0.316 4.038 4.350 0.007 0.000 0.194 416 E C 2.131 178.693 176.600 -0.064 0.000 0.994 416 E CA 1.649 57.977 56.400 -0.119 0.000 0.801 416 E CB -0.067 29.619 29.700 -0.023 0.000 0.743 416 E HN 0.485 nan 8.360 nan 0.000 0.453 417 E N 0.458 120.632 120.200 -0.044 0.000 2.051 417 E HA -0.273 4.081 4.350 0.007 0.000 0.192 417 E C 2.071 178.661 176.600 -0.017 0.000 0.991 417 E CA 1.366 57.756 56.400 -0.016 0.000 0.799 417 E CB -0.090 29.607 29.700 -0.005 0.000 0.748 417 E HN 0.331 nan 8.360 nan 0.000 0.449 418 E N 0.307 120.489 120.200 -0.029 0.000 2.058 418 E HA -0.192 4.162 4.350 0.007 0.000 0.194 418 E C 2.314 178.910 176.600 -0.006 0.000 0.997 418 E CA 1.197 57.596 56.400 -0.002 0.000 0.801 418 E CB -0.070 29.650 29.700 0.032 0.000 0.746 418 E HN 0.321 nan 8.360 nan 0.000 0.450 419 L N -0.140 121.049 121.223 -0.056 0.000 2.141 419 L HA -0.024 4.320 4.340 0.007 0.000 0.209 419 L C 1.801 178.673 176.870 0.003 0.000 1.094 419 L CA 0.630 55.441 54.840 -0.048 0.000 0.763 419 L CB -0.832 41.144 42.059 -0.138 0.000 0.908 419 L HN 0.481 nan 8.230 nan 0.000 0.437 420 G N 0.504 109.304 108.800 0.001 0.000 2.651 420 G HA2 -0.418 3.546 3.960 0.007 0.000 0.315 420 G HA3 -0.418 3.546 3.960 0.007 0.000 0.315 420 G C 0.506 175.428 174.900 0.037 0.000 1.258 420 G CA 0.547 45.659 45.100 0.020 0.000 1.002 420 G HN 0.303 nan 8.290 nan 0.000 0.551 421 D N 1.748 122.173 120.400 0.042 0.000 2.378 421 D HA -0.010 4.634 4.640 0.007 0.000 0.222 421 D C 1.961 178.302 176.300 0.070 0.000 0.980 421 D CA 0.668 54.699 54.000 0.051 0.000 0.907 421 D CB -0.222 40.604 40.800 0.043 0.000 0.899 421 D HN 0.361 nan 8.370 nan 0.000 0.527 422 N N 0.202 118.954 118.700 0.086 0.000 2.461 422 N HA 0.086 4.830 4.740 0.007 0.000 0.188 422 N C 0.186 175.809 175.510 0.188 0.000 1.134 422 N CA 0.131 53.267 53.050 0.144 0.000 0.878 422 N CB 0.807 39.401 38.487 0.178 0.000 0.972 422 N HN 0.048 nan 8.380 nan 0.000 0.456 423 A N 0.171 123.065 122.820 0.123 0.000 2.498 423 A HA 0.672 4.996 4.320 0.007 0.000 0.298 423 A C -0.408 177.242 177.584 0.109 0.000 1.075 423 A CA -0.659 51.455 52.037 0.128 0.000 0.714 423 A CB 1.634 20.676 19.000 0.070 0.000 1.299 423 A HN -0.054 nan 8.150 nan 0.000 0.407 424 V N -1.106 118.880 119.914 0.120 0.000 2.914 424 V HA 0.852 4.976 4.120 0.007 0.000 0.314 424 V C -0.536 175.676 176.094 0.197 0.000 1.084 424 V CA -0.929 61.454 62.300 0.138 0.000 0.963 424 V CB 1.525 33.407 31.823 0.098 0.000 1.025 424 V HN 1.078 nan 8.190 nan 0.000 0.432 425 F N 3.162 123.155 119.950 0.072 0.000 2.412 425 F HA 0.713 5.244 4.527 0.006 0.000 0.348 425 F C 1.267 177.127 175.800 0.099 0.000 1.102 425 F CA -0.010 58.049 58.000 0.098 0.000 1.196 425 F CB 1.647 40.706 39.000 0.099 0.000 1.144 425 F HN 0.859 nan 8.300 nan 0.000 0.541 426 A N 4.968 127.470 122.820 -0.530 0.000 1.969 426 A HA 0.226 4.550 4.320 0.007 0.000 0.218 426 A C 1.957 179.286 177.584 -0.424 0.000 1.169 426 A CA 1.293 53.112 52.037 -0.364 0.000 0.635 426 A CB -1.593 17.293 19.000 -0.190 0.000 0.810 426 A HN 1.626 nan 8.150 nan 0.000 0.445 427 G N -1.408 106.804 108.800 -0.980 0.000 2.672 427 G HA2 -0.335 3.629 3.960 0.007 0.000 0.324 427 G HA3 -0.335 3.629 3.960 0.007 0.000 0.324 427 G C 1.079 175.974 174.900 -0.008 0.000 1.286 427 G CA 1.997 46.877 45.100 -0.367 0.000 1.004 427 G HN 1.401 nan 8.290 nan 0.000 0.548 428 E N 0.513 120.763 120.200 0.084 0.000 2.409 428 E HA -0.033 4.321 4.350 0.007 0.000 0.198 428 E C 1.866 178.517 176.600 0.084 0.000 1.024 428 E CA 1.591 58.089 56.400 0.164 0.000 0.861 428 E CB -0.401 29.359 29.700 0.100 0.000 0.788 428 E HN 0.547 nan 8.360 nan 0.000 0.521 429 N N -0.130 118.580 118.700 0.017 0.000 2.276 429 N HA 0.092 4.836 4.740 0.007 0.000 0.212 429 N C 1.248 176.695 175.510 -0.105 0.000 1.127 429 N CA 0.416 53.428 53.050 -0.064 0.000 0.834 429 N CB -0.162 38.308 38.487 -0.027 0.000 1.014 429 N HN 0.641 nan 8.380 nan 0.000 0.491 430 F N 0.878 120.826 119.950 -0.003 0.000 2.120 430 F HA -0.218 4.313 4.527 0.007 0.000 0.300 430 F C 2.370 178.215 175.800 0.076 0.000 1.095 430 F CA 1.296 59.313 58.000 0.029 0.000 1.249 430 F CB -0.860 38.197 39.000 0.094 0.000 0.995 430 F HN 0.092 nan 8.300 nan 0.000 0.480 431 H N -0.204 118.358 119.070 -0.847 0.000 2.352 431 H HA -0.121 4.439 4.556 0.007 0.000 0.299 431 H C 0.554 175.664 175.328 -0.363 0.000 1.097 431 H CA 2.299 57.996 56.048 -0.584 0.000 1.311 431 H CB -0.614 28.655 29.762 -0.821 0.000 1.377 431 H HN 0.552 nan 8.280 nan 0.000 0.504 432 H N -0.737 118.212 119.070 -0.202 0.000 2.507 432 H HA 0.241 4.801 4.556 0.007 0.000 0.271 432 H C 1.647 176.883 175.328 -0.153 0.000 1.224 432 H CA 0.070 56.005 56.048 -0.188 0.000 1.000 432 H CB 0.585 30.275 29.762 -0.120 0.000 1.663 432 H HN 0.506 nan 8.280 nan 0.000 0.548 433 G N 0.904 109.681 108.800 -0.037 0.000 2.469 433 G HA2 -0.343 3.621 3.960 0.007 0.000 0.220 433 G HA3 -0.343 3.621 3.960 0.007 0.000 0.220 433 G C 1.614 176.434 174.900 -0.132 0.000 1.136 433 G CA 1.246 46.319 45.100 -0.045 0.000 0.759 433 G HN 0.605 nan 8.290 nan 0.000 0.562 434 D N 0.674 120.898 120.400 -0.293 0.000 2.264 434 D HA 0.012 4.656 4.640 0.007 0.000 0.208 434 D C 1.985 178.091 176.300 -0.323 0.000 0.966 434 D CA 1.651 55.347 54.000 -0.505 0.000 0.864 434 D CB -0.208 39.798 40.800 -1.323 0.000 0.933 434 D HN 0.448 nan 8.370 nan 0.000 0.499 435 K N 0.120 120.392 120.400 -0.213 0.000 2.358 435 K HA 0.266 4.590 4.320 0.007 0.000 0.200 435 K C 0.970 177.507 176.600 -0.105 0.000 1.030 435 K CA -0.264 55.930 56.287 -0.156 0.000 1.097 435 K CB -0.491 31.911 32.500 -0.163 0.000 0.862 435 K HN 0.158 nan 8.250 nan 0.000 0.534 436 L N 1.289 122.462 121.223 -0.084 0.000 2.490 436 L HA 0.425 4.769 4.340 0.007 0.000 0.274 436 L C -0.210 176.629 176.870 -0.053 0.000 1.201 436 L CA -0.537 54.271 54.840 -0.053 0.000 0.869 436 L CB 0.216 42.250 42.059 -0.040 0.000 1.123 436 L HN 0.259 nan 8.230 nan 0.000 0.484 437 L N 4.581 125.782 121.223 -0.038 0.000 2.271 437 L HA 0.962 5.306 4.340 0.007 0.000 0.265 437 L C 0.272 177.134 176.870 -0.014 0.000 1.013 437 L CA 0.541 55.361 54.840 -0.032 0.000 0.820 437 L CB 1.634 43.672 42.059 -0.035 0.000 1.352 437 L HN 0.917 nan 8.230 nan 0.000 0.443 438 H N 0.000 119.064 119.070 -0.010 0.000 2.539 438 H HA 0.000 4.560 4.556 0.007 0.000 0.296 438 H CA 0.000 nan 56.048 nan 0.000 1.023 438 H CB 0.000 nan 29.762 nan 0.000 1.292 438 H HN 0.000 nan 8.280 nan 0.000 0.496