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 1g7c_1_A DATA FIRST_RESID 4 DATA SEQUENCE EKSHINVVVI GHVDSGKSTT TGHLIYKCGG IDKRTIEKFE KEAAELGKGS DATA SEQUENCE FKYAWVLDKL KAERERGITI DIALWKFETP KYQVTVIDAP GHRDFIKNMI DATA SEQUENCE TGTSQADCAI LIIAGGVGEF EAGISKDGQT REHALLAFTL GVRQLIVAVN DATA SEQUENCE KMDSVKWDES RFQEIVKETS NFIKKVGYNP KTVPFVPISG WNGDNMIEAT DATA SEQUENCE TNAPWYKGWE KETKAGVVKG KTLLEAIDAI EQPSRPTDKP LRLPLQDVYK DATA SEQUENCE IGGIGTVPVG RVETGVIKPG MVVTFAPAGV TTEVKSVEMH HEQLEQGVPG DATA SEQUENCE DNVGFNVKNV SVKEIRRGNV CGDAKNDPPK GCASFNATVI VLNHPGQISA DATA SEQUENCE GYSPVLDCHT AHIACRFDEL LEKNDRRSGK KLEDHPKFLK SGDAALVKFV DATA SEQUENCE PSKPMCVEAF SEYPPLGRFA VRDMRQTVAV GVIKSVDKTE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.638 176.600 0.063 0.000 1.382 4 E CA 0.000 56.437 56.400 0.061 0.000 0.976 4 E CB 0.000 29.758 29.700 0.096 0.000 0.812 5 K N 1.208 121.624 120.400 0.026 0.000 2.579 5 K HA -0.045 4.277 4.320 0.002 0.000 0.277 5 K C -0.000 176.633 176.600 0.055 0.000 0.985 5 K CA 0.808 57.094 56.287 -0.002 0.000 1.088 5 K CB 0.528 33.000 32.500 -0.047 0.000 0.836 5 K HN 0.500 nan 8.250 nan 0.000 0.487 6 S N 2.474 118.244 115.700 0.117 0.000 2.593 6 S HA 0.091 4.562 4.470 0.002 0.000 0.269 6 S C -0.643 174.092 174.600 0.226 0.000 1.334 6 S CA -0.603 57.743 58.200 0.243 0.000 1.015 6 S CB 0.309 63.698 63.200 0.316 0.000 0.912 6 S HN 0.505 nan 8.310 nan 0.000 0.541 7 H N 3.003 122.135 119.070 0.103 0.000 2.476 7 H HA 0.527 5.085 4.556 0.003 0.000 0.328 7 H C -0.008 175.266 175.328 -0.091 0.000 1.073 7 H CA -0.393 55.663 56.048 0.012 0.000 1.229 7 H CB 0.995 30.757 29.762 -0.001 0.000 1.432 7 H HN 0.619 nan 8.280 nan 0.000 0.477 8 I N 0.302 120.800 120.570 -0.120 0.000 2.969 8 I HA 0.456 4.627 4.170 0.002 0.000 0.307 8 I C -0.940 175.086 176.117 -0.151 0.000 1.149 8 I CA -1.155 60.011 61.300 -0.224 0.000 1.008 8 I CB 2.599 40.281 38.000 -0.531 0.000 1.232 8 I HN 0.317 nan 8.210 nan 0.000 0.435 9 N N 2.926 121.562 118.700 -0.108 0.000 2.361 9 N HA 0.675 5.416 4.740 0.002 0.000 0.302 9 N C -1.208 174.270 175.510 -0.052 0.000 1.074 9 N CA -0.443 52.571 53.050 -0.060 0.000 0.850 9 N CB 2.901 41.377 38.487 -0.018 0.000 1.228 9 N HN 0.449 nan 8.380 nan 0.000 0.491 10 V N 1.070 120.972 119.914 -0.019 0.000 2.709 10 V HA 0.416 4.537 4.120 0.002 0.000 0.308 10 V C -0.488 175.642 176.094 0.060 0.000 1.062 10 V CA -0.886 61.425 62.300 0.018 0.000 0.901 10 V CB 2.453 34.301 31.823 0.040 0.000 1.003 10 V HN 0.370 nan 8.190 nan 0.000 0.425 11 V N 5.668 125.619 119.914 0.062 0.000 2.495 11 V HA 0.672 4.793 4.120 0.002 0.000 0.298 11 V C -0.709 175.428 176.094 0.073 0.000 1.031 11 V CA -0.273 62.071 62.300 0.075 0.000 0.871 11 V CB 2.097 33.970 31.823 0.084 0.000 0.988 11 V HN 0.658 nan 8.190 nan 0.000 0.432 12 V N 8.334 128.295 119.914 0.077 0.000 2.370 12 V HA 0.544 4.665 4.120 0.002 0.000 0.283 12 V C 0.122 176.267 176.094 0.085 0.000 1.023 12 V CA -0.373 61.977 62.300 0.082 0.000 0.857 12 V CB 1.190 33.073 31.823 0.100 0.000 0.985 12 V HN 0.839 nan 8.190 nan 0.000 0.443 13 I N 1.718 122.355 120.570 0.112 0.000 2.957 13 I HA 1.119 5.290 4.170 0.002 0.000 0.310 13 I C 0.122 176.341 176.117 0.169 0.000 1.063 13 I CA -0.724 60.683 61.300 0.179 0.000 1.033 13 I CB 2.539 40.688 38.000 0.248 0.000 1.230 13 I HN 0.778 nan 8.210 nan 0.000 0.447 14 G N 1.133 110.049 108.800 0.194 0.000 2.347 14 G HA2 0.107 4.068 3.960 0.002 0.000 0.303 14 G HA3 0.107 4.068 3.960 0.002 0.000 0.303 14 G C -1.760 173.228 174.900 0.146 0.000 1.481 14 G CA -0.842 44.352 45.100 0.156 0.000 0.914 14 G HN 1.073 nan 8.290 nan 0.000 0.638 15 H N 0.306 119.392 119.070 0.026 0.000 2.852 15 H HA 0.168 4.726 4.556 0.002 0.000 0.362 15 H C 2.191 177.529 175.328 0.017 0.000 1.122 15 H CA 0.886 56.934 56.048 -0.000 0.000 1.419 15 H CB 1.608 31.343 29.762 -0.044 0.000 1.401 15 H HN 0.814 nan 8.280 nan 0.000 0.609 16 V N 1.139 120.713 119.914 -0.567 0.000 2.439 16 V HA -0.234 3.887 4.120 0.002 0.000 0.253 16 V C 0.983 177.029 176.094 -0.080 0.000 1.074 16 V CA 2.201 64.318 62.300 -0.306 0.000 1.076 16 V CB -0.230 31.372 31.823 -0.367 0.000 0.664 16 V HN 0.661 nan 8.190 nan 0.000 0.461 17 D N 0.559 121.021 120.400 0.104 0.000 2.340 17 D HA 0.097 4.739 4.640 0.002 0.000 0.217 17 D C 2.244 178.638 176.300 0.157 0.000 1.081 17 D CA 1.019 55.119 54.000 0.167 0.000 0.842 17 D CB 0.574 41.501 40.800 0.213 0.000 0.934 17 D HN 0.749 nan 8.370 nan 0.000 0.511 18 S N -0.034 115.764 115.700 0.165 0.000 2.428 18 S HA 0.045 4.516 4.470 0.002 0.000 0.230 18 S C 1.835 176.497 174.600 0.103 0.000 1.014 18 S CA 0.905 59.181 58.200 0.127 0.000 0.957 18 S CB -0.160 63.118 63.200 0.129 0.000 0.784 18 S HN 0.275 nan 8.310 nan 0.000 0.499 19 G N 2.271 111.133 108.800 0.104 0.000 2.142 19 G HA2 -0.293 3.668 3.960 0.002 0.000 0.225 19 G HA3 -0.293 3.668 3.960 0.002 0.000 0.225 19 G C 0.592 175.560 174.900 0.114 0.000 1.015 19 G CA 0.415 45.585 45.100 0.118 0.000 0.716 19 G HN 0.770 nan 8.290 nan 0.000 0.508 20 K N -0.429 120.032 120.400 0.101 0.000 2.211 20 K HA 0.102 4.423 4.320 0.002 0.000 0.203 20 K C 2.170 178.833 176.600 0.104 0.000 1.050 20 K CA 1.596 57.942 56.287 0.098 0.000 0.945 20 K CB -0.215 32.342 32.500 0.096 0.000 0.732 20 K HN 0.222 nan 8.250 nan 0.000 0.451 21 S N 1.068 116.833 115.700 0.108 0.000 2.368 21 S HA -0.086 4.385 4.470 0.002 0.000 0.224 21 S C 1.909 176.576 174.600 0.110 0.000 1.029 21 S CA 1.684 59.956 58.200 0.119 0.000 0.988 21 S CB -0.334 62.933 63.200 0.112 0.000 0.838 21 S HN 0.442 nan 8.310 nan 0.000 0.462 22 T N 1.903 116.529 114.554 0.120 0.000 2.746 22 T HA -0.087 4.265 4.350 0.002 0.000 0.267 22 T C 2.050 176.816 174.700 0.111 0.000 1.039 22 T CA 1.666 63.838 62.100 0.120 0.000 1.142 22 T CB -0.623 68.358 68.868 0.190 0.000 0.866 22 T HN 0.410 nan 8.240 nan 0.000 0.444 23 T N 1.741 116.355 114.554 0.100 0.000 2.652 23 T HA -0.121 4.230 4.350 0.002 0.000 0.267 23 T C 2.286 177.015 174.700 0.048 0.000 1.039 23 T CA 1.775 63.911 62.100 0.060 0.000 1.153 23 T CB -0.716 68.184 68.868 0.054 0.000 0.863 23 T HN 0.392 nan 8.240 nan 0.000 0.428 24 T N 1.048 115.642 114.554 0.066 0.000 2.746 24 T HA -0.019 4.332 4.350 0.002 0.000 0.267 24 T C 2.240 176.952 174.700 0.020 0.000 1.039 24 T CA 1.235 63.372 62.100 0.062 0.000 1.142 24 T CB -0.843 68.117 68.868 0.153 0.000 0.866 24 T HN 0.512 nan 8.240 nan 0.000 0.444 25 G N 0.945 109.765 108.800 0.034 0.000 2.440 25 G HA2 -0.309 3.652 3.960 0.002 0.000 0.218 25 G HA3 -0.309 3.652 3.960 0.002 0.000 0.218 25 G C 1.411 176.314 174.900 0.004 0.000 1.154 25 G CA 0.810 45.890 45.100 -0.032 0.000 0.767 25 G HN 0.520 nan 8.290 nan 0.000 0.552 26 H N 0.757 119.792 119.070 -0.058 0.000 2.353 26 H HA 0.043 4.600 4.556 0.002 0.000 0.300 26 H C 2.611 177.818 175.328 -0.201 0.000 1.090 26 H CA 1.358 57.345 56.048 -0.102 0.000 1.327 26 H CB -0.153 29.554 29.762 -0.091 0.000 1.383 26 H HN 0.296 nan 8.280 nan 0.000 0.508 27 L N 0.084 121.254 121.223 -0.087 0.000 2.017 27 L HA -0.184 4.157 4.340 0.002 0.000 0.208 27 L C 2.873 179.489 176.870 -0.422 0.000 1.073 27 L CA 1.128 55.736 54.840 -0.387 0.000 0.745 27 L CB -0.398 41.189 42.059 -0.787 0.000 0.894 27 L HN 0.214 nan 8.230 nan 0.000 0.432 28 I N -1.522 118.884 120.570 -0.274 0.000 2.286 28 I HA -0.321 3.850 4.170 0.002 0.000 0.248 28 I C 2.585 178.673 176.117 -0.048 0.000 1.115 28 I CA 1.078 62.326 61.300 -0.087 0.000 1.392 28 I CB -0.380 37.560 38.000 -0.101 0.000 1.065 28 I HN 0.234 nan 8.210 nan 0.000 0.418 29 Y N 2.410 122.554 120.300 -0.261 0.000 2.114 29 Y HA -0.204 4.347 4.550 0.002 0.000 0.284 29 Y C 2.266 177.985 175.900 -0.301 0.000 1.143 29 Y CA 1.546 59.475 58.100 -0.284 0.000 1.135 29 Y CB -0.248 37.996 38.460 -0.359 0.000 0.980 29 Y HN 0.013 nan 8.280 nan 0.000 0.499 30 K N -1.265 118.963 120.400 -0.287 0.000 2.400 30 K HA 0.096 4.417 4.320 0.002 0.000 0.194 30 K C 1.520 178.037 176.600 -0.139 0.000 1.033 30 K CA 0.836 56.910 56.287 -0.355 0.000 1.021 30 K CB -0.518 31.636 32.500 -0.577 0.000 0.808 30 K HN 0.344 nan 8.250 nan 0.000 0.505 31 C N -0.151 119.109 119.300 -0.066 0.000 3.491 31 C HA 0.430 4.891 4.460 0.002 0.000 0.298 31 C C 1.140 176.217 174.990 0.145 0.000 1.424 31 C CA -0.541 58.510 59.018 0.055 0.000 1.772 31 C CB 0.095 27.901 27.740 0.110 0.000 2.447 31 C HN 0.427 nan 8.230 nan 0.000 0.670 32 G N -0.436 108.428 108.800 0.107 0.000 3.021 32 G HA2 0.588 4.549 3.960 0.002 0.000 0.290 32 G HA3 0.588 4.549 3.960 0.002 0.000 0.290 32 G C -0.895 174.040 174.900 0.058 0.000 1.291 32 G CA 0.101 45.273 45.100 0.120 0.000 0.834 32 G HN 0.299 nan 8.290 nan 0.000 0.564 33 G N 0.270 109.097 108.800 0.044 0.000 4.142 33 G HA2 0.477 4.438 3.960 0.002 0.000 0.310 33 G HA3 0.477 4.438 3.960 0.002 0.000 0.310 33 G C -0.760 174.134 174.900 -0.010 0.000 1.384 33 G CA -0.176 44.932 45.100 0.013 0.000 0.838 33 G HN 0.362 nan 8.290 nan 0.000 0.512 34 I N 0.856 121.385 120.570 -0.069 0.000 2.404 34 I HA 0.341 4.512 4.170 0.002 0.000 0.293 34 I C 0.047 176.076 176.117 -0.146 0.000 0.992 34 I CA -0.642 60.591 61.300 -0.111 0.000 1.149 34 I CB 1.485 39.324 38.000 -0.270 0.000 1.315 34 I HN 0.313 nan 8.210 nan 0.000 0.446 35 D N 4.419 124.768 120.400 -0.085 0.000 2.701 35 D HA -0.181 4.460 4.640 0.002 0.000 0.235 35 D C 1.306 177.543 176.300 -0.106 0.000 1.155 35 D CA 0.545 54.497 54.000 -0.081 0.000 0.649 35 D CB -0.079 40.664 40.800 -0.095 0.000 1.050 35 D HN 0.489 nan 8.370 nan 0.000 0.425 36 K N 0.023 120.371 120.400 -0.086 0.000 2.147 36 K HA -0.095 4.226 4.320 0.002 0.000 0.205 36 K C 1.965 178.515 176.600 -0.084 0.000 1.049 36 K CA 0.622 56.857 56.287 -0.087 0.000 0.936 36 K CB 0.092 32.564 32.500 -0.046 0.000 0.722 36 K HN 0.230 nan 8.250 nan 0.000 0.446 37 R N -0.036 120.420 120.500 -0.074 0.000 2.148 37 R HA -0.016 4.325 4.340 0.002 0.000 0.227 37 R C 2.114 178.335 176.300 -0.131 0.000 1.103 37 R CA 1.030 57.079 56.100 -0.085 0.000 0.983 37 R CB -0.990 29.269 30.300 -0.069 0.000 0.874 37 R HN 0.190 nan 8.270 nan 0.000 0.451 38 T N 1.752 116.230 114.554 -0.126 0.000 2.812 38 T HA 0.028 4.379 4.350 0.002 0.000 0.264 38 T C 1.901 176.511 174.700 -0.150 0.000 1.042 38 T CA 0.556 62.559 62.100 -0.163 0.000 1.140 38 T CB 0.002 68.842 68.868 -0.047 0.000 0.870 38 T HN -0.015 nan 8.240 nan 0.000 0.445 39 I N 1.728 122.226 120.570 -0.119 0.000 2.163 39 I HA -0.159 4.012 4.170 0.002 0.000 0.243 39 I C 2.430 178.486 176.117 -0.102 0.000 1.085 39 I CA 1.654 62.867 61.300 -0.146 0.000 1.347 39 I CB -1.123 36.686 38.000 -0.319 0.000 1.044 39 I HN 0.400 nan 8.210 nan 0.000 0.408 40 E N 0.599 120.736 120.200 -0.105 0.000 2.085 40 E HA -0.281 4.070 4.350 0.002 0.000 0.194 40 E C 2.210 178.730 176.600 -0.132 0.000 0.994 40 E CA 1.590 57.940 56.400 -0.083 0.000 0.801 40 E CB -0.188 29.474 29.700 -0.064 0.000 0.743 40 E HN 0.409 nan 8.360 nan 0.000 0.453 41 K N 0.428 120.689 120.400 -0.231 0.000 2.032 41 K HA -0.190 4.131 4.320 0.002 0.000 0.209 41 K C 1.766 178.179 176.600 -0.312 0.000 1.048 41 K CA 1.526 57.612 56.287 -0.335 0.000 0.927 41 K CB -0.166 32.002 32.500 -0.554 0.000 0.712 41 K HN 0.039 nan 8.250 nan 0.000 0.441 42 F N 1.827 121.740 119.950 -0.062 0.000 2.325 42 F HA 0.021 4.549 4.527 0.002 0.000 0.299 42 F C 2.092 177.858 175.800 -0.056 0.000 1.090 42 F CA 0.863 58.865 58.000 0.004 0.000 1.392 42 F CB -0.219 38.763 39.000 -0.030 0.000 1.053 42 F HN 0.148 nan 8.300 nan 0.000 0.521 43 E N 0.233 120.371 120.200 -0.104 0.000 2.150 43 E HA -0.224 4.127 4.350 0.002 0.000 0.193 43 E C 2.097 178.475 176.600 -0.369 0.000 0.985 43 E CA 1.022 57.078 56.400 -0.573 0.000 0.814 43 E CB -0.129 29.335 29.700 -0.393 0.000 0.752 43 E HN 0.371 nan 8.360 nan 0.000 0.466 44 K N 1.401 121.719 120.400 -0.137 0.000 2.031 44 K HA -0.166 4.155 4.320 0.002 0.000 0.205 44 K C 2.133 178.717 176.600 -0.028 0.000 1.049 44 K CA 1.177 57.427 56.287 -0.062 0.000 0.939 44 K CB 0.085 32.555 32.500 -0.049 0.000 0.717 44 K HN -0.032 nan 8.250 nan 0.000 0.438 45 E N 0.143 120.359 120.200 0.027 0.000 2.110 45 E HA -0.186 4.166 4.350 0.002 0.000 0.193 45 E C 1.642 178.282 176.600 0.067 0.000 0.988 45 E CA 0.964 57.430 56.400 0.110 0.000 0.804 45 E CB -0.144 29.716 29.700 0.268 0.000 0.745 45 E HN 0.446 nan 8.360 nan 0.000 0.458 46 A N 0.973 123.766 122.820 -0.046 0.000 2.194 46 A HA -0.144 4.177 4.320 0.002 0.000 0.220 46 A C 2.260 179.699 177.584 -0.240 0.000 1.162 46 A CA 1.471 53.247 52.037 -0.435 0.000 0.674 46 A CB -0.635 17.995 19.000 -0.617 0.000 0.789 46 A HN 0.413 nan 8.150 nan 0.000 0.470 47 A N 0.872 123.638 122.820 -0.090 0.000 2.024 47 A HA -0.194 4.128 4.320 0.002 0.000 0.220 47 A C 1.932 179.487 177.584 -0.048 0.000 1.164 47 A CA 1.579 53.594 52.037 -0.036 0.000 0.643 47 A CB -0.550 18.448 19.000 -0.004 0.000 0.806 47 A HN 0.847 nan 8.150 nan 0.000 0.451 48 E N 0.337 120.509 120.200 -0.047 0.000 2.153 48 E HA -0.165 4.186 4.350 0.002 0.000 0.194 48 E C 1.734 178.306 176.600 -0.046 0.000 0.988 48 E CA 1.156 57.544 56.400 -0.021 0.000 0.811 48 E CB -0.615 29.102 29.700 0.027 0.000 0.746 48 E HN 0.613 nan 8.360 nan 0.000 0.466 49 L N 0.471 121.619 121.223 -0.125 0.000 2.127 49 L HA -0.077 4.264 4.340 0.002 0.000 0.211 49 L C 1.801 178.623 176.870 -0.080 0.000 1.089 49 L CA 1.374 56.132 54.840 -0.137 0.000 0.757 49 L CB -0.412 41.461 42.059 -0.310 0.000 0.899 49 L HN 0.421 nan 8.230 nan 0.000 0.434 50 G N -1.577 107.180 108.800 -0.070 0.000 3.507 50 G HA2 0.147 4.108 3.960 0.002 0.000 0.162 50 G HA3 0.147 4.108 3.960 0.002 0.000 0.162 50 G C -0.072 174.809 174.900 -0.031 0.000 1.230 50 G CA -0.328 44.746 45.100 -0.044 0.000 1.412 50 G HN -0.144 nan 8.290 nan 0.000 0.723 51 K N 0.777 121.159 120.400 -0.030 0.000 2.506 51 K HA 0.447 4.768 4.320 0.002 0.000 0.204 51 K C 0.967 177.560 176.600 -0.012 0.000 1.045 51 K CA 0.519 56.795 56.287 -0.019 0.000 1.074 51 K CB 1.579 34.068 32.500 -0.018 0.000 0.842 51 K HN 1.094 nan 8.250 nan 0.000 0.514 52 G N 0.269 109.062 108.800 -0.011 0.000 2.705 52 G HA2 -0.193 3.768 3.960 0.002 0.000 0.193 52 G HA3 -0.193 3.768 3.960 0.002 0.000 0.193 52 G C 0.097 175.032 174.900 0.059 0.000 1.015 52 G CA -0.452 44.664 45.100 0.027 0.000 0.743 52 G HN 0.157 nan 8.290 nan 0.000 0.476 53 S N 1.058 116.742 115.700 -0.026 0.000 2.572 53 S HA 0.621 5.092 4.470 0.002 0.000 0.279 53 S C -0.341 174.226 174.600 -0.055 0.000 1.341 53 S CA 0.769 58.904 58.200 -0.108 0.000 1.043 53 S CB 0.319 63.437 63.200 -0.136 0.000 0.887 53 S HN 1.253 nan 8.310 nan 0.000 0.516 54 F N -0.537 119.293 119.950 -0.200 0.000 2.628 54 F HA 0.612 5.140 4.527 0.002 0.000 0.309 54 F C -0.902 174.756 175.800 -0.236 0.000 1.108 54 F CA -1.330 56.526 58.000 -0.240 0.000 0.971 54 F CB 1.009 39.881 39.000 -0.213 0.000 1.279 54 F HN 0.104 nan 8.300 nan 0.000 0.441 55 K N 2.649 123.062 120.400 0.021 0.000 2.205 55 K HA 0.168 4.489 4.320 0.002 0.000 0.279 55 K C 0.171 176.842 176.600 0.118 0.000 1.027 55 K CA -0.488 55.750 56.287 -0.082 0.000 0.932 55 K CB 1.031 33.500 32.500 -0.052 0.000 1.032 55 K HN 0.804 nan 8.250 nan 0.000 0.466 56 Y N 1.025 121.365 120.300 0.067 0.000 2.207 56 Y HA -0.235 4.316 4.550 0.002 0.000 0.287 56 Y C 2.217 178.163 175.900 0.076 0.000 1.156 56 Y CA 1.529 59.702 58.100 0.122 0.000 1.182 56 Y CB -0.779 37.521 38.460 -0.266 0.000 0.979 56 Y HN 0.762 nan 8.280 nan 0.000 0.521 57 A N -1.119 121.635 122.820 -0.109 0.000 2.019 57 A HA -0.223 4.098 4.320 0.002 0.000 0.219 57 A C 2.073 179.468 177.584 -0.314 0.000 1.164 57 A CA 1.361 53.076 52.037 -0.537 0.000 0.644 57 A CB -1.257 16.634 19.000 -1.848 0.000 0.805 57 A HN 0.699 nan 8.150 nan 0.000 0.449 58 W N 0.295 121.422 121.300 -0.288 0.000 2.379 58 W HA -0.133 4.528 4.660 0.002 0.000 0.307 58 W C 1.970 178.438 176.519 -0.085 0.000 1.200 58 W CA 2.035 59.324 57.345 -0.094 0.000 1.297 58 W CB -0.223 29.241 29.460 0.007 0.000 1.140 58 W HN 0.084 nan 8.180 nan 0.000 0.507 59 V N 1.280 121.380 119.914 0.310 0.000 2.407 59 V HA -0.328 3.793 4.120 0.002 0.000 0.248 59 V C 2.280 178.281 176.094 -0.155 0.000 1.055 59 V CA 1.907 64.272 62.300 0.108 0.000 1.049 59 V CB -1.024 30.985 31.823 0.311 0.000 0.662 59 V HN 0.242 nan 8.190 nan 0.000 0.455 60 L N 0.059 121.247 121.223 -0.060 0.000 2.046 60 L HA -0.221 4.121 4.340 0.002 0.000 0.208 60 L C 2.378 179.127 176.870 -0.201 0.000 1.077 60 L CA 2.208 56.977 54.840 -0.119 0.000 0.747 60 L CB -0.680 41.364 42.059 -0.025 0.000 0.896 60 L HN 0.442 nan 8.230 nan 0.000 0.432 61 D N -0.042 120.217 120.400 -0.236 0.000 2.104 61 D HA -0.214 4.428 4.640 0.002 0.000 0.194 61 D C 2.124 178.159 176.300 -0.442 0.000 0.994 61 D CA 1.261 55.101 54.000 -0.268 0.000 0.830 61 D CB 0.233 40.883 40.800 -0.251 0.000 0.959 61 D HN -0.019 nan 8.370 nan 0.000 0.452 62 K N -0.033 119.915 120.400 -0.754 0.000 2.148 62 K HA -0.075 4.246 4.320 0.002 0.000 0.204 62 K C 2.089 178.166 176.600 -0.871 0.000 1.050 62 K CA 0.352 55.964 56.287 -1.125 0.000 0.942 62 K CB -0.676 30.572 32.500 -2.086 0.000 0.724 62 K HN 0.289 nan 8.250 nan 0.000 0.446 63 L N 1.952 122.861 121.223 -0.523 0.000 2.056 63 L HA -0.091 4.250 4.340 0.002 0.000 0.207 63 L C 2.331 179.130 176.870 -0.117 0.000 1.078 63 L CA 1.826 56.566 54.840 -0.167 0.000 0.749 63 L CB -0.467 41.501 42.059 -0.152 0.000 0.901 63 L HN 0.070 nan 8.230 nan 0.000 0.433 64 K N -0.355 119.957 120.400 -0.147 0.000 2.009 64 K HA -0.212 4.109 4.320 0.002 0.000 0.210 64 K C 1.994 178.559 176.600 -0.059 0.000 1.049 64 K CA 1.677 57.923 56.287 -0.069 0.000 0.929 64 K CB -0.362 32.100 32.500 -0.062 0.000 0.714 64 K HN 0.452 nan 8.250 nan 0.000 0.440 65 A N 0.981 123.731 122.820 -0.117 0.000 1.940 65 A HA -0.218 4.103 4.320 0.002 0.000 0.219 65 A C 1.975 179.541 177.584 -0.030 0.000 1.176 65 A CA 2.006 53.992 52.037 -0.085 0.000 0.631 65 A CB -0.581 18.334 19.000 -0.141 0.000 0.814 65 A HN 0.564 nan 8.150 nan 0.000 0.446 66 E N -0.105 120.089 120.200 -0.010 0.000 2.051 66 E HA -0.160 4.191 4.350 0.002 0.000 0.192 66 E C 2.200 178.832 176.600 0.055 0.000 0.991 66 E CA 1.432 57.879 56.400 0.077 0.000 0.799 66 E CB -0.165 29.655 29.700 0.200 0.000 0.748 66 E HN 0.587 nan 8.360 nan 0.000 0.449 67 R N 0.145 120.673 120.500 0.045 0.000 2.081 67 R HA -0.113 4.228 4.340 0.002 0.000 0.235 67 R C 2.340 178.671 176.300 0.051 0.000 1.131 67 R CA 1.603 57.739 56.100 0.061 0.000 0.960 67 R CB -0.200 30.151 30.300 0.085 0.000 0.856 67 R HN 0.292 nan 8.270 nan 0.000 0.436 68 E N 0.087 120.308 120.200 0.035 0.000 2.153 68 E HA -0.188 4.163 4.350 0.002 0.000 0.194 68 E C 1.899 178.515 176.600 0.027 0.000 0.988 68 E CA 0.928 57.345 56.400 0.029 0.000 0.811 68 E CB 0.018 29.726 29.700 0.014 0.000 0.746 68 E HN 0.268 nan 8.360 nan 0.000 0.466 69 R N -0.632 119.884 120.500 0.028 0.000 2.235 69 R HA -0.007 4.335 4.340 0.002 0.000 0.213 69 R C 1.307 177.624 176.300 0.029 0.000 1.059 69 R CA 0.591 56.707 56.100 0.027 0.000 0.997 69 R CB 0.165 30.484 30.300 0.030 0.000 0.884 69 R HN 0.255 nan 8.270 nan 0.000 0.462 70 G N 1.515 110.336 108.800 0.035 0.000 2.143 70 G HA2 -0.251 3.710 3.960 0.002 0.000 0.248 70 G HA3 -0.251 3.710 3.960 0.002 0.000 0.248 70 G C 0.619 175.538 174.900 0.033 0.000 0.991 70 G CA 0.499 45.620 45.100 0.035 0.000 0.689 70 G HN 0.518 nan 8.290 nan 0.000 0.522 71 I N -1.249 119.341 120.570 0.033 0.000 3.956 71 I HA 0.305 4.476 4.170 0.002 0.000 0.333 71 I C 1.193 177.325 176.117 0.025 0.000 1.302 71 I CA 0.409 61.724 61.300 0.026 0.000 1.122 71 I CB -0.184 37.828 38.000 0.020 0.000 1.013 71 I HN 0.185 nan 8.210 nan 0.000 0.405 72 T N -0.789 113.787 114.554 0.037 0.000 2.813 72 T HA 0.284 4.635 4.350 0.002 0.000 0.297 72 T C 1.135 175.857 174.700 0.036 0.000 1.036 72 T CA -0.433 61.688 62.100 0.034 0.000 1.044 72 T CB 1.804 70.703 68.868 0.050 0.000 0.993 72 T HN 0.070 nan 8.240 nan 0.000 0.535 73 I N -0.288 120.299 120.570 0.029 0.000 2.927 73 I HA 0.156 4.327 4.170 0.002 0.000 0.268 73 I C 0.562 176.711 176.117 0.054 0.000 1.153 73 I CA 0.227 61.547 61.300 0.033 0.000 1.459 73 I CB -1.006 37.003 38.000 0.016 0.000 1.149 73 I HN 0.611 nan 8.210 nan 0.000 0.443 74 D N 2.228 122.670 120.400 0.070 0.000 2.339 74 D HA 0.264 4.906 4.640 0.002 0.000 0.245 74 D C 0.764 177.157 176.300 0.156 0.000 1.115 74 D CA -0.153 53.912 54.000 0.107 0.000 0.917 74 D CB 1.426 42.294 40.800 0.114 0.000 1.192 74 D HN 0.135 nan 8.370 nan 0.000 0.428 75 I N -1.932 118.727 120.570 0.149 0.000 3.378 75 I HA 0.304 4.475 4.170 0.002 0.000 0.284 75 I C 1.040 177.262 176.117 0.174 0.000 1.157 75 I CA -0.698 60.678 61.300 0.127 0.000 1.193 75 I CB 0.569 38.617 38.000 0.080 0.000 1.461 75 I HN 0.252 nan 8.210 nan 0.000 0.674 76 A N 2.072 124.891 122.820 -0.001 0.000 2.238 76 A HA 0.195 4.516 4.320 0.002 0.000 0.208 76 A C 0.820 178.092 177.584 -0.520 0.000 1.177 76 A CA 0.051 51.896 52.037 -0.320 0.000 0.804 76 A CB -0.665 18.128 19.000 -0.345 0.000 0.823 76 A HN 0.578 nan 8.150 nan 0.000 0.482 77 L N 1.295 122.451 121.223 -0.113 0.000 2.363 77 L HA 0.387 4.729 4.340 0.002 0.000 0.286 77 L C -1.110 175.904 176.870 0.240 0.000 1.106 77 L CA -0.606 54.228 54.840 -0.010 0.000 0.859 77 L CB -0.397 41.697 42.059 0.059 0.000 1.223 77 L HN 0.297 nan 8.230 nan 0.000 0.446 78 W N 5.710 127.045 121.300 0.059 0.000 2.520 78 W HA 0.594 5.255 4.660 0.002 0.000 0.323 78 W C -0.251 176.320 176.519 0.087 0.000 1.062 78 W CA -1.107 56.285 57.345 0.079 0.000 1.215 78 W CB 1.036 30.551 29.460 0.092 0.000 1.340 78 W HN 0.416 nan 8.180 nan 0.000 0.516 79 K N 2.612 123.202 120.400 0.317 0.000 2.482 79 K HA 0.744 5.065 4.320 0.002 0.000 0.257 79 K C -1.131 175.605 176.600 0.227 0.000 0.969 79 K CA -0.879 55.510 56.287 0.170 0.000 0.842 79 K CB 2.920 35.476 32.500 0.094 0.000 1.359 79 K HN 0.320 nan 8.250 nan 0.000 0.441 80 F N -1.700 118.292 119.950 0.071 0.000 2.686 80 F HA 0.543 5.072 4.527 0.003 0.000 0.311 80 F C -1.097 174.728 175.800 0.041 0.000 1.128 80 F CA -1.083 56.945 58.000 0.047 0.000 0.946 80 F CB 1.432 40.460 39.000 0.046 0.000 1.336 80 F HN 0.243 nan 8.300 nan 0.000 0.457 81 E N 0.837 121.203 120.200 0.275 0.000 2.221 81 E HA 0.551 4.902 4.350 0.002 0.000 0.268 81 E C -0.923 175.826 176.600 0.249 0.000 0.933 81 E CA -0.751 55.733 56.400 0.141 0.000 0.809 81 E CB 2.473 32.223 29.700 0.083 0.000 1.190 81 E HN 0.836 nan 8.360 nan 0.000 0.406 82 T N -2.226 112.422 114.554 0.157 0.000 2.888 82 T HA 0.355 4.706 4.350 0.002 0.000 0.288 82 T C -2.267 172.474 174.700 0.068 0.000 1.063 82 T CA -2.002 60.197 62.100 0.166 0.000 1.010 82 T CB 1.638 70.636 68.868 0.216 0.000 1.214 82 T HN -0.041 nan 8.240 nan 0.000 0.533 83 P HA -0.056 nan 4.420 nan 0.000 0.215 83 P C 1.083 178.338 177.300 -0.075 0.000 1.157 83 P CA 1.441 64.537 63.100 -0.007 0.000 0.874 83 P CB 0.088 31.787 31.700 -0.001 0.000 0.790 84 K N -3.507 116.789 120.400 -0.172 0.000 2.323 84 K HA 0.077 4.398 4.320 0.002 0.000 0.197 84 K C 0.116 176.444 176.600 -0.452 0.000 1.043 84 K CA 0.517 56.566 56.287 -0.397 0.000 0.997 84 K CB 0.201 32.272 32.500 -0.716 0.000 0.807 84 K HN 0.194 nan 8.250 nan 0.000 0.497 85 Y N 0.324 120.602 120.300 -0.035 0.000 2.634 85 Y HA 0.339 4.890 4.550 0.002 0.000 0.340 85 Y C -0.630 175.167 175.900 -0.170 0.000 1.058 85 Y CA -1.281 56.759 58.100 -0.100 0.000 1.081 85 Y CB 1.404 39.805 38.460 -0.099 0.000 1.295 85 Y HN -0.250 nan 8.280 nan 0.000 0.487 86 Q N 1.227 120.977 119.800 -0.084 0.000 2.368 86 Q HA 0.583 4.924 4.340 0.002 0.000 0.263 86 Q C -1.406 174.418 176.000 -0.294 0.000 1.009 86 Q CA -0.705 54.941 55.803 -0.260 0.000 0.818 86 Q CB 1.986 30.408 28.738 -0.527 0.000 1.239 86 Q HN 0.380 nan 8.270 nan 0.000 0.464 87 V N 2.523 122.190 119.914 -0.410 0.000 2.394 87 V HA 0.305 4.427 4.120 0.002 0.000 0.282 87 V C 0.091 175.958 176.094 -0.378 0.000 1.031 87 V CA -0.523 61.468 62.300 -0.514 0.000 0.881 87 V CB 1.706 32.927 31.823 -1.003 0.000 0.982 87 V HN 0.708 nan 8.190 nan 0.000 0.451 88 T N 4.920 119.372 114.554 -0.170 0.000 2.738 88 T HA 0.432 4.783 4.350 0.002 0.000 0.298 88 T C -0.356 174.342 174.700 -0.004 0.000 0.962 88 T CA -0.025 62.057 62.100 -0.030 0.000 0.972 88 T CB 1.216 70.100 68.868 0.026 0.000 0.928 88 T HN 0.464 nan 8.240 nan 0.000 0.474 89 V N 5.645 125.616 119.914 0.096 0.000 2.667 89 V HA 0.683 4.804 4.120 0.002 0.000 0.308 89 V C -0.947 175.243 176.094 0.160 0.000 1.048 89 V CA -0.985 61.420 62.300 0.174 0.000 0.928 89 V CB 1.452 33.507 31.823 0.386 0.000 1.004 89 V HN 0.822 nan 8.190 nan 0.000 0.444 90 I N 4.813 125.446 120.570 0.106 0.000 2.439 90 I HA 0.342 4.513 4.170 0.002 0.000 0.285 90 I C -1.053 175.069 176.117 0.009 0.000 1.021 90 I CA -0.526 60.781 61.300 0.011 0.000 1.091 90 I CB 1.791 39.794 38.000 0.005 0.000 1.242 90 I HN 0.568 nan 8.210 nan 0.000 0.439 91 D N 6.974 127.373 120.400 -0.001 0.000 2.435 91 D HA 0.251 4.893 4.640 0.002 0.000 0.230 91 D C 0.449 176.659 176.300 -0.149 0.000 1.215 91 D CA -0.138 53.874 54.000 0.021 0.000 0.947 91 D CB 0.865 41.750 40.800 0.142 0.000 1.048 91 D HN 0.593 nan 8.370 nan 0.000 0.512 92 A N 5.189 127.899 122.820 -0.182 0.000 2.567 92 A HA 0.114 4.435 4.320 0.002 0.000 0.263 92 A C -1.991 175.361 177.584 -0.387 0.000 1.030 92 A CA -0.522 51.257 52.037 -0.429 0.000 0.833 92 A CB -0.413 18.456 19.000 -0.219 0.000 0.924 92 A HN 0.481 nan 8.150 nan 0.000 0.518 93 P HA 0.187 nan 4.420 nan 0.000 0.270 93 P C 1.218 178.500 177.300 -0.030 0.000 1.223 93 P CA 0.434 63.347 63.100 -0.313 0.000 0.785 93 P CB 0.756 32.233 31.700 -0.371 0.000 0.923 94 G N -0.247 108.589 108.800 0.059 0.000 2.777 94 G HA2 -0.080 3.881 3.960 0.002 0.000 0.211 94 G HA3 -0.080 3.881 3.960 0.002 0.000 0.211 94 G C 0.316 175.306 174.900 0.150 0.000 1.149 94 G CA 0.272 45.437 45.100 0.109 0.000 0.785 94 G HN 0.586 nan 8.290 nan 0.000 0.536 95 H N 0.848 119.967 119.070 0.081 0.000 3.140 95 H HA 0.085 4.642 4.556 0.002 0.000 0.316 95 H C 1.791 177.222 175.328 0.172 0.000 0.986 95 H CA -0.300 55.810 56.048 0.103 0.000 1.397 95 H CB 0.785 30.597 29.762 0.083 0.000 1.377 95 H HN -0.083 nan 8.280 nan 0.000 0.585 96 R N 3.216 123.868 120.500 0.254 0.000 2.152 96 R HA -0.114 4.228 4.340 0.002 0.000 0.232 96 R C 0.798 177.287 176.300 0.315 0.000 1.117 96 R CA 0.932 57.183 56.100 0.253 0.000 0.981 96 R CB -0.092 30.285 30.300 0.128 0.000 0.870 96 R HN 0.745 nan 8.270 nan 0.000 0.451 97 D N -0.212 120.468 120.400 0.466 0.000 2.347 97 D HA -0.090 4.551 4.640 0.002 0.000 0.215 97 D C 1.346 177.742 176.300 0.161 0.000 0.976 97 D CA 0.272 54.398 54.000 0.210 0.000 0.884 97 D CB -0.234 40.603 40.800 0.061 0.000 0.915 97 D HN 0.106 nan 8.370 nan 0.000 0.526 98 F N 1.432 121.441 119.950 0.097 0.000 2.365 98 F HA -0.131 4.397 4.527 0.002 0.000 0.300 98 F C 1.778 177.615 175.800 0.061 0.000 1.090 98 F CA 0.593 58.624 58.000 0.052 0.000 1.408 98 F CB 0.007 39.055 39.000 0.079 0.000 1.060 98 F HN -0.162 nan 8.300 nan 0.000 0.534 99 I N 0.766 121.314 120.570 -0.037 0.000 2.163 99 I HA -0.310 3.861 4.170 0.002 0.000 0.243 99 I C 2.455 178.456 176.117 -0.194 0.000 1.085 99 I CA 1.512 62.736 61.300 -0.128 0.000 1.347 99 I CB -1.524 36.501 38.000 0.042 0.000 1.044 99 I HN 0.217 nan 8.210 nan 0.000 0.408 100 K N 1.103 121.441 120.400 -0.104 0.000 2.025 100 K HA -0.231 4.090 4.320 0.002 0.000 0.207 100 K C 1.996 178.511 176.600 -0.142 0.000 1.049 100 K CA 1.842 58.081 56.287 -0.079 0.000 0.933 100 K CB -0.141 32.351 32.500 -0.013 0.000 0.714 100 K HN 0.144 nan 8.250 nan 0.000 0.438 101 N N 0.646 119.237 118.700 -0.183 0.000 2.149 101 N HA -0.198 4.543 4.740 0.002 0.000 0.188 101 N C 1.754 177.076 175.510 -0.313 0.000 1.019 101 N CA 1.504 54.445 53.050 -0.183 0.000 0.857 101 N CB -0.063 38.376 38.487 -0.079 0.000 0.997 101 N HN 0.273 nan 8.380 nan 0.000 0.426 102 M N -0.596 118.625 119.600 -0.631 0.000 2.200 102 M HA -0.029 4.452 4.480 0.002 0.000 0.265 102 M C 1.478 177.622 176.300 -0.259 0.000 1.066 102 M CA 1.238 56.185 55.300 -0.588 0.000 1.127 102 M CB 0.026 32.109 32.600 -0.862 0.000 1.379 102 M HN 0.192 nan 8.290 nan 0.000 0.420 103 I N -0.525 119.919 120.570 -0.210 0.000 2.235 103 I HA -0.188 3.983 4.170 0.002 0.000 0.241 103 I C 2.218 178.297 176.117 -0.064 0.000 1.085 103 I CA 1.756 62.984 61.300 -0.119 0.000 1.378 103 I CB -0.477 37.458 38.000 -0.108 0.000 1.076 103 I HN 0.419 nan 8.210 nan 0.000 0.415 104 T N -1.783 112.739 114.554 -0.054 0.000 3.040 104 T HA 0.251 4.602 4.350 0.002 0.000 0.250 104 T C 1.020 175.715 174.700 -0.008 0.000 1.058 104 T CA -0.027 62.066 62.100 -0.011 0.000 0.988 104 T CB -0.376 68.493 68.868 0.002 0.000 0.993 104 T HN 0.235 nan 8.240 nan 0.000 0.519 105 G N 2.090 110.868 108.800 -0.037 0.000 2.667 105 G HA2 0.422 4.383 3.960 0.002 0.000 0.250 105 G HA3 0.422 4.383 3.960 0.002 0.000 0.250 105 G C 0.373 175.272 174.900 -0.002 0.000 1.212 105 G CA 0.022 45.111 45.100 -0.019 0.000 0.874 105 G HN 0.569 nan 8.290 nan 0.000 0.561 106 T N -2.468 112.089 114.554 0.005 0.000 2.732 106 T HA 0.379 4.730 4.350 0.002 0.000 0.287 106 T C 0.926 175.630 174.700 0.007 0.000 0.993 106 T CA 0.873 62.977 62.100 0.007 0.000 0.966 106 T CB 0.701 69.572 68.868 0.005 0.000 1.047 106 T HN 2.265 nan 8.240 nan 0.000 0.527 107 S N -1.477 114.226 115.700 0.005 0.000 3.572 107 S HA -0.211 4.260 4.470 0.002 0.000 0.394 107 S C -0.260 174.347 174.600 0.012 0.000 0.923 107 S CA 0.747 58.952 58.200 0.008 0.000 1.291 107 S CB -2.241 60.968 63.200 0.016 0.000 0.914 107 S HN 1.180 nan 8.310 nan 0.000 0.545 108 Q N 1.433 121.238 119.800 0.009 0.000 2.421 108 Q HA 0.677 5.018 4.340 0.002 0.000 0.255 108 Q C 0.526 176.535 176.000 0.014 0.000 1.013 108 Q CA 0.566 56.377 55.803 0.015 0.000 0.895 108 Q CB 0.934 29.688 28.738 0.026 0.000 1.271 108 Q HN 1.227 nan 8.270 nan 0.000 0.460 109 A N 2.928 125.762 122.820 0.023 0.000 2.407 109 A HA 0.127 4.448 4.320 0.002 0.000 0.248 109 A C -0.089 177.501 177.584 0.011 0.000 1.082 109 A CA -0.162 51.886 52.037 0.019 0.000 0.785 109 A CB 0.282 19.304 19.000 0.038 0.000 1.020 109 A HN 0.953 nan 8.150 nan 0.000 0.489 110 D N -0.448 119.943 120.400 -0.015 0.000 2.338 110 D HA 0.124 4.765 4.640 0.002 0.000 0.208 110 D C -0.042 176.252 176.300 -0.011 0.000 0.997 110 D CA 0.816 54.800 54.000 -0.027 0.000 0.880 110 D CB 0.468 41.219 40.800 -0.082 0.000 0.980 110 D HN 0.446 nan 8.370 nan 0.000 0.509 111 C N 0.542 119.835 119.300 -0.012 0.000 2.880 111 C HA 0.737 5.198 4.460 0.002 0.000 0.320 111 C C -1.262 173.730 174.990 0.004 0.000 1.176 111 C CA -0.526 58.489 59.018 -0.006 0.000 1.390 111 C CB 1.035 28.754 27.740 -0.034 0.000 1.846 111 C HN 0.224 nan 8.230 nan 0.000 0.478 112 A N 5.008 127.823 122.820 -0.008 0.000 2.337 112 A HA 0.864 5.185 4.320 0.002 0.000 0.329 112 A C -0.931 176.624 177.584 -0.047 0.000 1.146 112 A CA -0.477 51.557 52.037 -0.004 0.000 0.800 112 A CB 0.597 19.604 19.000 0.012 0.000 1.220 112 A HN 0.837 nan 8.150 nan 0.000 0.472 113 I N 2.775 123.340 120.570 -0.009 0.000 2.382 113 I HA 0.230 4.401 4.170 0.002 0.000 0.285 113 I C -0.881 175.240 176.117 0.006 0.000 1.007 113 I CA -0.631 60.654 61.300 -0.024 0.000 1.142 113 I CB 1.627 39.634 38.000 0.012 0.000 1.289 113 I HN 0.548 nan 8.210 nan 0.000 0.453 114 L N 8.597 129.809 121.223 -0.018 0.000 2.255 114 L HA 0.466 4.807 4.340 0.002 0.000 0.289 114 L C -0.489 176.412 176.870 0.052 0.000 1.046 114 L CA -0.082 54.783 54.840 0.041 0.000 0.816 114 L CB 0.389 42.477 42.059 0.049 0.000 1.197 114 L HN 0.311 nan 8.230 nan 0.000 0.427 115 I N 6.649 127.266 120.570 0.079 0.000 2.325 115 I HA 0.290 4.461 4.170 0.002 0.000 0.291 115 I C -0.054 176.124 176.117 0.102 0.000 1.019 115 I CA -0.347 61.004 61.300 0.084 0.000 1.302 115 I CB 0.986 39.037 38.000 0.085 0.000 1.401 115 I HN 0.418 nan 8.210 nan 0.000 0.485 116 I N 5.211 125.851 120.570 0.116 0.000 2.378 116 I HA 0.400 4.571 4.170 0.002 0.000 0.291 116 I C 0.610 176.808 176.117 0.136 0.000 0.992 116 I CA -0.755 60.633 61.300 0.146 0.000 1.154 116 I CB 1.536 39.665 38.000 0.215 0.000 1.315 116 I HN 0.552 nan 8.210 nan 0.000 0.448 117 A N 4.241 127.140 122.820 0.132 0.000 2.440 117 A HA 0.517 4.838 4.320 0.002 0.000 0.251 117 A C 1.232 178.881 177.584 0.108 0.000 1.089 117 A CA 0.187 52.282 52.037 0.097 0.000 0.779 117 A CB 0.333 19.379 19.000 0.077 0.000 1.022 117 A HN 0.963 nan 8.150 nan 0.000 0.492 118 G N 2.114 110.929 108.800 0.024 0.000 2.683 118 G HA2 0.322 4.283 3.960 0.002 0.000 0.213 118 G HA3 0.322 4.283 3.960 0.002 0.000 0.213 118 G C 0.828 175.708 174.900 -0.034 0.000 1.142 118 G CA 0.576 45.655 45.100 -0.035 0.000 0.793 118 G HN 1.154 nan 8.290 nan 0.000 0.534 119 G N 0.093 108.891 108.800 -0.005 0.000 2.432 119 G HA2 0.277 4.239 3.960 0.002 0.000 0.239 119 G HA3 0.277 4.239 3.960 0.002 0.000 0.239 119 G C 1.139 176.058 174.900 0.031 0.000 1.291 119 G CA -0.100 44.996 45.100 -0.006 0.000 0.863 119 G HN 0.030 nan 8.290 nan 0.000 0.560 120 V N 3.434 123.355 119.914 0.012 0.000 2.252 120 V HA -0.216 3.905 4.120 0.002 0.000 0.249 120 V C 3.043 179.168 176.094 0.052 0.000 1.056 120 V CA 2.742 65.064 62.300 0.037 0.000 1.022 120 V CB -1.122 30.706 31.823 0.007 0.000 0.641 120 V HN 0.852 nan 8.190 nan 0.000 0.445 121 G N -0.892 107.915 108.800 0.012 0.000 2.402 121 G HA2 -0.202 3.759 3.960 0.002 0.000 0.216 121 G HA3 -0.202 3.759 3.960 0.002 0.000 0.216 121 G C 1.448 176.319 174.900 -0.047 0.000 1.162 121 G CA 0.806 45.897 45.100 -0.015 0.000 0.777 121 G HN 0.602 nan 8.290 nan 0.000 0.539 122 E N -0.403 119.778 120.200 -0.031 0.000 2.150 122 E HA -0.069 4.282 4.350 0.002 0.000 0.193 122 E C 2.058 178.580 176.600 -0.130 0.000 0.985 122 E CA 0.541 56.892 56.400 -0.081 0.000 0.814 122 E CB -0.193 29.500 29.700 -0.012 0.000 0.752 122 E HN 0.457 nan 8.360 nan 0.000 0.466 123 F N 2.511 122.372 119.950 -0.149 0.000 2.102 123 F HA -0.196 4.332 4.527 0.002 0.000 0.298 123 F C 2.300 177.977 175.800 -0.205 0.000 1.105 123 F CA 1.796 59.699 58.000 -0.162 0.000 1.239 123 F CB -0.123 38.805 39.000 -0.120 0.000 0.991 123 F HN -0.132 nan 8.300 nan 0.000 0.474 124 E N 0.678 120.668 120.200 -0.349 0.000 2.077 124 E HA -0.143 4.208 4.350 0.002 0.000 0.193 124 E C 2.181 178.527 176.600 -0.423 0.000 0.989 124 E CA 1.499 57.650 56.400 -0.414 0.000 0.800 124 E CB -0.674 28.936 29.700 -0.150 0.000 0.746 124 E HN 0.404 nan 8.360 nan 0.000 0.452 125 A N 0.010 122.605 122.820 -0.375 0.000 1.978 125 A HA -0.067 4.254 4.320 0.002 0.000 0.220 125 A C 2.404 179.651 177.584 -0.562 0.000 1.170 125 A CA 1.748 53.543 52.037 -0.403 0.000 0.636 125 A CB -1.168 17.584 19.000 -0.413 0.000 0.810 125 A HN 0.405 nan 8.150 nan 0.000 0.448 126 G N 0.445 108.825 108.800 -0.700 0.000 2.421 126 G HA2 -0.011 3.951 3.960 0.002 0.000 0.217 126 G HA3 -0.011 3.951 3.960 0.002 0.000 0.217 126 G C 1.266 175.852 174.900 -0.523 0.000 1.143 126 G CA 0.966 45.721 45.100 -0.575 0.000 0.784 126 G HN 0.862 nan 8.290 nan 0.000 0.541 127 I N 0.633 120.771 120.570 -0.719 0.000 3.855 127 I HA 0.304 4.475 4.170 0.002 0.000 0.327 127 I C 0.848 176.783 176.117 -0.304 0.000 1.359 127 I CA -0.487 60.304 61.300 -0.849 0.000 1.142 127 I CB -0.156 37.208 38.000 -1.059 0.000 1.041 127 I HN 0.029 nan 8.210 nan 0.000 0.403 128 S N 1.096 116.679 115.700 -0.196 0.000 2.558 128 S HA -0.020 4.451 4.470 0.002 0.000 0.288 128 S C 1.155 175.788 174.600 0.055 0.000 1.318 128 S CA -0.273 57.890 58.200 -0.061 0.000 1.056 128 S CB 1.243 64.411 63.200 -0.053 0.000 0.853 128 S HN 0.584 nan 8.310 nan 0.000 0.505 129 K N 0.967 121.403 120.400 0.060 0.000 2.280 129 K HA -0.137 4.184 4.320 0.002 0.000 0.202 129 K C 0.081 176.721 176.600 0.066 0.000 1.047 129 K CA 1.562 57.898 56.287 0.082 0.000 0.942 129 K CB -0.139 32.389 32.500 0.047 0.000 0.739 129 K HN 0.719 nan 8.250 nan 0.000 0.457 130 D N 0.213 120.641 120.400 0.046 0.000 2.402 130 D HA 0.085 4.726 4.640 0.002 0.000 0.216 130 D C 0.361 176.685 176.300 0.040 0.000 1.128 130 D CA 0.039 54.062 54.000 0.039 0.000 0.833 130 D CB 0.660 41.475 40.800 0.024 0.000 0.971 130 D HN 0.255 nan 8.370 nan 0.000 0.503 131 G N 0.878 109.710 108.800 0.054 0.000 2.569 131 G HA2 0.020 3.981 3.960 0.002 0.000 0.249 131 G HA3 0.020 3.981 3.960 0.002 0.000 0.249 131 G C 0.894 175.814 174.900 0.032 0.000 1.216 131 G CA -0.159 44.972 45.100 0.052 0.000 0.845 131 G HN -0.076 nan 8.290 nan 0.000 0.568 132 Q N 0.041 119.831 119.800 -0.017 0.000 2.170 132 Q HA -0.093 4.248 4.340 0.002 0.000 0.203 132 Q C 2.517 178.406 176.000 -0.184 0.000 0.976 132 Q CA 2.355 58.073 55.803 -0.141 0.000 0.858 132 Q CB -0.436 28.187 28.738 -0.191 0.000 0.907 132 Q HN 0.596 nan 8.270 nan 0.000 0.433 133 T N -0.012 114.539 114.554 -0.005 0.000 2.746 133 T HA -0.145 4.206 4.350 0.002 0.000 0.267 133 T C 1.638 176.486 174.700 0.247 0.000 1.039 133 T CA 1.398 63.574 62.100 0.126 0.000 1.142 133 T CB -0.210 68.755 68.868 0.161 0.000 0.866 133 T HN 0.337 nan 8.240 nan 0.000 0.444 134 R N 0.851 121.521 120.500 0.282 0.000 2.075 134 R HA -0.082 4.260 4.340 0.002 0.000 0.232 134 R C 2.467 178.848 176.300 0.135 0.000 1.126 134 R CA 1.612 57.874 56.100 0.271 0.000 0.963 134 R CB -0.168 30.284 30.300 0.253 0.000 0.858 134 R HN 0.509 nan 8.270 nan 0.000 0.435 135 E N -0.398 119.859 120.200 0.095 0.000 2.058 135 E HA -0.257 4.094 4.350 0.002 0.000 0.194 135 E C 1.691 178.402 176.600 0.184 0.000 0.997 135 E CA 1.694 58.148 56.400 0.090 0.000 0.801 135 E CB -0.135 29.590 29.700 0.041 0.000 0.746 135 E HN 0.602 nan 8.360 nan 0.000 0.450 136 H N -0.755 118.399 119.070 0.140 0.000 2.353 136 H HA -0.113 4.444 4.556 0.002 0.000 0.300 136 H C 2.129 177.550 175.328 0.155 0.000 1.090 136 H CA 0.747 56.888 56.048 0.154 0.000 1.327 136 H CB 0.019 29.892 29.762 0.185 0.000 1.383 136 H HN 0.320 nan 8.280 nan 0.000 0.508 137 A N 1.031 124.030 122.820 0.298 0.000 1.877 137 A HA -0.168 4.154 4.320 0.002 0.000 0.216 137 A C 2.292 180.025 177.584 0.248 0.000 1.186 137 A CA 1.388 53.581 52.037 0.260 0.000 0.620 137 A CB -0.683 18.428 19.000 0.185 0.000 0.822 137 A HN 0.321 nan 8.150 nan 0.000 0.443 138 L N -0.083 121.229 121.223 0.149 0.000 2.012 138 L HA -0.130 4.211 4.340 0.002 0.000 0.210 138 L C 2.298 179.251 176.870 0.139 0.000 1.073 138 L CA 1.756 56.661 54.840 0.110 0.000 0.748 138 L CB -0.624 41.467 42.059 0.053 0.000 0.891 138 L HN 0.414 nan 8.230 nan 0.000 0.431 139 L N -0.692 120.608 121.223 0.128 0.000 2.042 139 L HA -0.216 4.125 4.340 0.002 0.000 0.210 139 L C 2.673 179.585 176.870 0.070 0.000 1.076 139 L CA 1.256 56.140 54.840 0.074 0.000 0.749 139 L CB -0.983 41.121 42.059 0.075 0.000 0.893 139 L HN 0.410 nan 8.230 nan 0.000 0.432 140 A N -0.117 122.791 122.820 0.146 0.000 1.858 140 A HA -0.275 4.046 4.320 0.002 0.000 0.216 140 A C 2.177 179.857 177.584 0.161 0.000 1.190 140 A CA 1.650 53.785 52.037 0.164 0.000 0.617 140 A CB -0.899 18.252 19.000 0.250 0.000 0.827 140 A HN 0.374 nan 8.150 nan 0.000 0.443 141 F N 1.531 121.505 119.950 0.041 0.000 2.095 141 F HA -0.175 4.353 4.527 0.003 0.000 0.298 141 F C 2.522 178.227 175.800 -0.158 0.000 1.104 141 F CA 2.362 60.255 58.000 -0.179 0.000 1.232 141 F CB -0.747 38.013 39.000 -0.401 0.000 0.987 141 F HN 0.225 nan 8.300 nan 0.000 0.475 142 T N 1.241 115.753 114.554 -0.070 0.000 2.759 142 T HA -0.173 4.179 4.350 0.002 0.000 0.269 142 T C 1.845 176.350 174.700 -0.325 0.000 1.042 142 T CA 1.594 63.572 62.100 -0.204 0.000 1.140 142 T CB -0.515 68.287 68.868 -0.109 0.000 0.864 142 T HN 0.236 nan 8.240 nan 0.000 0.455 143 L N 0.639 121.729 121.223 -0.222 0.000 2.645 143 L HA 0.274 4.615 4.340 0.002 0.000 0.235 143 L C 1.803 178.615 176.870 -0.097 0.000 1.150 143 L CA 0.174 54.888 54.840 -0.209 0.000 0.911 143 L CB -0.614 41.395 42.059 -0.084 0.000 1.077 143 L HN 0.476 nan 8.230 nan 0.000 0.438 144 G N -0.072 108.610 108.800 -0.197 0.000 2.148 144 G HA2 -0.255 3.706 3.960 0.002 0.000 0.254 144 G HA3 -0.255 3.706 3.960 0.002 0.000 0.254 144 G C 0.255 175.135 174.900 -0.033 0.000 0.981 144 G CA 0.049 45.081 45.100 -0.113 0.000 0.670 144 G HN 0.138 nan 8.290 nan 0.000 0.528 145 V N 1.894 121.814 119.914 0.011 0.000 2.341 145 V HA 0.220 4.341 4.120 0.002 0.000 0.248 145 V C 1.703 177.922 176.094 0.209 0.000 1.107 145 V CA -0.039 62.325 62.300 0.107 0.000 1.069 145 V CB 0.697 32.610 31.823 0.149 0.000 1.177 145 V HN 0.321 nan 8.190 nan 0.000 0.492 146 R N 2.095 122.685 120.500 0.150 0.000 2.276 146 R HA 0.141 4.482 4.340 0.002 0.000 0.196 146 R C 0.566 177.043 176.300 0.295 0.000 0.961 146 R CA 0.252 56.494 56.100 0.236 0.000 1.024 146 R CB 0.280 30.640 30.300 0.101 0.000 0.940 146 R HN 0.661 nan 8.270 nan 0.000 0.480 147 Q N 0.882 120.788 119.800 0.177 0.000 2.278 147 Q HA 0.385 4.726 4.340 0.002 0.000 0.257 147 Q C -0.994 175.010 176.000 0.005 0.000 0.928 147 Q CA -0.452 55.403 55.803 0.088 0.000 0.932 147 Q CB 1.806 30.567 28.738 0.039 0.000 1.221 147 Q HN -0.107 nan 8.270 nan 0.000 0.434 148 L N 3.308 124.472 121.223 -0.099 0.000 2.409 148 L HA 0.638 4.979 4.340 0.002 0.000 0.262 148 L C -1.742 174.979 176.870 -0.248 0.000 0.992 148 L CA -0.484 54.200 54.840 -0.259 0.000 0.817 148 L CB 2.010 43.707 42.059 -0.605 0.000 1.350 148 L HN 0.610 nan 8.230 nan 0.000 0.411 149 I N 4.181 124.599 120.570 -0.254 0.000 2.533 149 I HA 0.519 4.690 4.170 0.002 0.000 0.290 149 I C -1.110 174.832 176.117 -0.292 0.000 1.056 149 I CA -0.932 60.193 61.300 -0.292 0.000 1.057 149 I CB 2.264 40.124 38.000 -0.234 0.000 1.240 149 I HN 0.241 nan 8.210 nan 0.000 0.423 150 V N 4.926 124.598 119.914 -0.404 0.000 2.417 150 V HA 0.713 4.834 4.120 0.002 0.000 0.291 150 V C 0.007 176.040 176.094 -0.103 0.000 1.024 150 V CA -0.475 61.646 62.300 -0.299 0.000 0.861 150 V CB 1.645 33.129 31.823 -0.564 0.000 0.985 150 V HN 0.809 nan 8.190 nan 0.000 0.436 151 A N 4.668 127.494 122.820 0.009 0.000 2.319 151 A HA 0.757 5.078 4.320 0.002 0.000 0.310 151 A C -0.725 176.940 177.584 0.134 0.000 1.152 151 A CA -0.500 51.586 52.037 0.083 0.000 0.783 151 A CB 1.414 20.440 19.000 0.044 0.000 1.184 151 A HN 0.641 nan 8.150 nan 0.000 0.474 152 V N 4.110 124.152 119.914 0.213 0.000 2.339 152 V HA 0.133 4.254 4.120 0.002 0.000 0.261 152 V C 0.430 176.571 176.094 0.079 0.000 1.058 152 V CA -0.455 61.959 62.300 0.190 0.000 0.897 152 V CB 0.147 32.171 31.823 0.335 0.000 1.052 152 V HN 0.904 nan 8.190 nan 0.000 0.480 153 N N 3.561 122.291 118.700 0.050 0.000 2.434 153 N HA 0.300 5.041 4.740 0.002 0.000 0.266 153 N C 0.491 175.972 175.510 -0.049 0.000 1.223 153 N CA -0.341 52.713 53.050 0.007 0.000 0.972 153 N CB 0.465 38.981 38.487 0.048 0.000 1.207 153 N HN 0.573 nan 8.380 nan 0.000 0.525 154 K N 0.255 120.614 120.400 -0.068 0.000 3.230 154 K HA -0.165 4.156 4.320 0.002 0.000 0.285 154 K C 0.460 176.910 176.600 -0.249 0.000 1.196 154 K CA 0.260 56.484 56.287 -0.105 0.000 0.838 154 K CB -1.131 31.335 32.500 -0.057 0.000 1.262 154 K HN 0.509 nan 8.250 nan 0.000 0.492 155 M N 0.875 120.189 119.600 -0.477 0.000 2.435 155 M HA -0.140 4.342 4.480 0.002 0.000 0.262 155 M C 1.755 177.480 176.300 -0.959 0.000 1.065 155 M CA 1.814 56.574 55.300 -0.901 0.000 1.076 155 M CB -0.739 30.782 32.600 -1.799 0.000 1.403 155 M HN 0.316 nan 8.290 nan 0.000 0.454 156 D N -0.806 119.271 120.400 -0.539 0.000 2.149 156 D HA -0.098 4.543 4.640 0.002 0.000 0.201 156 D C 1.686 177.924 176.300 -0.103 0.000 0.972 156 D CA 1.587 55.488 54.000 -0.165 0.000 0.835 156 D CB -0.687 40.160 40.800 0.079 0.000 0.966 156 D HN 0.418 nan 8.370 nan 0.000 0.476 157 S N 0.678 116.302 115.700 -0.126 0.000 2.474 157 S HA -0.072 4.399 4.470 0.002 0.000 0.235 157 S C 1.824 176.378 174.600 -0.076 0.000 0.997 157 S CA 0.785 58.935 58.200 -0.083 0.000 0.949 157 S CB -0.526 62.626 63.200 -0.079 0.000 0.766 157 S HN 0.327 nan 8.310 nan 0.000 0.517 158 V N -2.292 117.552 119.914 -0.116 0.000 3.006 158 V HA 0.489 4.610 4.120 0.002 0.000 0.357 158 V C 0.096 176.166 176.094 -0.040 0.000 1.377 158 V CA -0.887 61.366 62.300 -0.079 0.000 1.198 158 V CB -1.206 30.559 31.823 -0.096 0.000 1.216 158 V HN 0.379 nan 8.190 nan 0.000 0.520 159 K N -0.334 120.061 120.400 -0.008 0.000 3.012 159 K HA -0.258 4.063 4.320 0.002 0.000 0.259 159 K C -0.242 176.519 176.600 0.268 0.000 0.989 159 K CA 1.085 57.446 56.287 0.123 0.000 0.728 159 K CB -2.206 30.360 32.500 0.109 0.000 1.260 159 K HN 0.721 nan 8.250 nan 0.000 0.480 160 W N -0.022 121.346 121.300 0.114 0.000 6.351 160 W HA -0.247 4.414 4.660 0.002 0.000 0.403 160 W C 0.304 177.016 176.519 0.321 0.000 1.540 160 W CA 1.149 58.623 57.345 0.216 0.000 1.055 160 W CB -1.235 28.328 29.460 0.173 0.000 2.721 160 W HN 0.375 nan 8.180 nan 0.000 1.542 161 D N 0.782 121.321 120.400 0.232 0.000 2.317 161 D HA 0.027 4.668 4.640 0.002 0.000 0.252 161 D C 1.299 177.497 176.300 -0.169 0.000 1.174 161 D CA 0.408 54.445 54.000 0.063 0.000 0.866 161 D CB 0.893 41.690 40.800 -0.005 0.000 1.127 161 D HN 0.493 nan 8.370 nan 0.000 0.467 162 E N 2.521 122.338 120.200 -0.640 0.000 2.051 162 E HA -0.219 4.132 4.350 0.002 0.000 0.192 162 E C 1.603 177.891 176.600 -0.519 0.000 0.991 162 E CA 1.077 56.723 56.400 -1.257 0.000 0.799 162 E CB 0.058 28.834 29.700 -1.540 0.000 0.748 162 E HN 0.448 nan 8.360 nan 0.000 0.449 163 S N -0.025 115.481 115.700 -0.324 0.000 2.383 163 S HA -0.217 4.254 4.470 0.002 0.000 0.229 163 S C 2.062 176.559 174.600 -0.172 0.000 1.030 163 S CA 1.573 59.651 58.200 -0.203 0.000 1.002 163 S CB -0.304 62.809 63.200 -0.145 0.000 0.829 163 S HN 0.186 nan 8.310 nan 0.000 0.467 164 R N 0.440 120.852 120.500 -0.146 0.000 2.081 164 R HA 0.000 4.342 4.340 0.002 0.000 0.235 164 R C 1.888 178.105 176.300 -0.137 0.000 1.131 164 R CA 1.869 57.887 56.100 -0.136 0.000 0.960 164 R CB -1.467 28.772 30.300 -0.101 0.000 0.856 164 R HN 0.537 nan 8.270 nan 0.000 0.436 165 F N 1.281 121.093 119.950 -0.230 0.000 2.134 165 F HA -0.159 4.370 4.527 0.002 0.000 0.299 165 F C 1.923 177.615 175.800 -0.179 0.000 1.097 165 F CA 1.894 59.793 58.000 -0.168 0.000 1.264 165 F CB -0.343 38.610 39.000 -0.077 0.000 1.001 165 F HN 0.140 nan 8.300 nan 0.000 0.479 166 Q N -0.199 119.436 119.800 -0.275 0.000 2.084 166 Q HA -0.185 4.157 4.340 0.002 0.000 0.202 166 Q C 2.089 177.879 176.000 -0.350 0.000 0.978 166 Q CA 1.594 57.194 55.803 -0.338 0.000 0.844 166 Q CB -0.244 28.380 28.738 -0.190 0.000 0.898 166 Q HN 0.372 nan 8.270 nan 0.000 0.426 167 E N 0.686 120.711 120.200 -0.290 0.000 2.072 167 E HA -0.127 4.224 4.350 0.002 0.000 0.191 167 E C 1.987 178.367 176.600 -0.366 0.000 0.985 167 E CA 0.852 57.092 56.400 -0.267 0.000 0.801 167 E CB -0.129 29.441 29.700 -0.217 0.000 0.750 167 E HN 0.428 nan 8.360 nan 0.000 0.452 168 I N 0.486 120.759 120.570 -0.495 0.000 2.226 168 I HA -0.231 3.940 4.170 0.002 0.000 0.245 168 I C 2.365 178.202 176.117 -0.467 0.000 1.100 168 I CA 0.648 61.543 61.300 -0.676 0.000 1.374 168 I CB -0.241 37.364 38.000 -0.657 0.000 1.057 168 I HN -0.067 nan 8.210 nan 0.000 0.413 169 V N 0.919 120.481 119.914 -0.587 0.000 2.295 169 V HA -0.308 3.814 4.120 0.002 0.000 0.246 169 V C 2.455 178.258 176.094 -0.484 0.000 1.049 169 V CA 1.862 63.734 62.300 -0.714 0.000 1.024 169 V CB -0.686 30.537 31.823 -1.000 0.000 0.648 169 V HN 0.378 nan 8.190 nan 0.000 0.447 170 K N -0.085 120.103 120.400 -0.352 0.000 2.001 170 K HA -0.239 4.082 4.320 0.002 0.000 0.214 170 K C 2.181 178.739 176.600 -0.072 0.000 1.050 170 K CA 2.135 58.304 56.287 -0.197 0.000 0.934 170 K CB -0.269 32.137 32.500 -0.157 0.000 0.718 170 K HN 0.552 nan 8.250 nan 0.000 0.443 171 E N -0.260 119.923 120.200 -0.029 0.000 2.150 171 E HA -0.127 4.225 4.350 0.002 0.000 0.193 171 E C 1.936 178.694 176.600 0.263 0.000 0.985 171 E CA 1.280 57.765 56.400 0.141 0.000 0.814 171 E CB 0.012 29.870 29.700 0.263 0.000 0.752 171 E HN 0.283 nan 8.360 nan 0.000 0.466 172 T N 0.315 115.023 114.554 0.256 0.000 2.857 172 T HA -0.072 4.279 4.350 0.002 0.000 0.266 172 T C 2.085 177.017 174.700 0.387 0.000 1.048 172 T CA 0.983 63.316 62.100 0.389 0.000 1.139 172 T CB -0.044 69.079 68.868 0.425 0.000 0.874 172 T HN 0.038 nan 8.240 nan 0.000 0.455 173 S N 1.756 117.597 115.700 0.234 0.000 2.368 173 S HA -0.131 4.340 4.470 0.002 0.000 0.225 173 S C 2.048 176.752 174.600 0.174 0.000 1.030 173 S CA 1.149 59.482 58.200 0.221 0.000 0.999 173 S CB -0.438 62.794 63.200 0.053 0.000 0.844 173 S HN 0.522 nan 8.310 nan 0.000 0.459 174 N N 1.190 119.979 118.700 0.148 0.000 2.058 174 N HA -0.120 4.622 4.740 0.002 0.000 0.191 174 N C 1.486 177.088 175.510 0.154 0.000 1.037 174 N CA 1.378 54.501 53.050 0.121 0.000 0.848 174 N CB -0.549 38.003 38.487 0.108 0.000 1.021 174 N HN 0.309 nan 8.380 nan 0.000 0.422 175 F N 1.952 121.944 119.950 0.069 0.000 2.065 175 F HA -0.181 4.347 4.527 0.002 0.000 0.298 175 F C 2.038 177.874 175.800 0.061 0.000 1.112 175 F CA 2.103 60.136 58.000 0.055 0.000 1.212 175 F CB -0.650 38.389 39.000 0.066 0.000 0.975 175 F HN 0.271 nan 8.300 nan 0.000 0.476 176 I N -1.428 119.169 120.570 0.045 0.000 2.676 176 I HA -0.128 4.044 4.170 0.002 0.000 0.259 176 I C 2.285 178.381 176.117 -0.034 0.000 1.194 176 I CA 1.482 62.758 61.300 -0.040 0.000 1.473 176 I CB -0.822 37.259 38.000 0.134 0.000 1.096 176 I HN 0.184 nan 8.210 nan 0.000 0.443 177 K N 2.066 122.465 120.400 -0.002 0.000 2.057 177 K HA -0.116 4.205 4.320 0.002 0.000 0.206 177 K C 2.098 178.618 176.600 -0.133 0.000 1.050 177 K CA 1.316 57.582 56.287 -0.036 0.000 0.935 177 K CB 0.029 32.537 32.500 0.013 0.000 0.715 177 K HN 0.316 nan 8.250 nan 0.000 0.439 178 K N 0.166 120.484 120.400 -0.137 0.000 2.209 178 K HA -0.086 4.236 4.320 0.002 0.000 0.204 178 K C 1.917 178.360 176.600 -0.261 0.000 1.048 178 K CA 1.117 57.307 56.287 -0.162 0.000 0.940 178 K CB 0.082 32.510 32.500 -0.120 0.000 0.729 178 K HN 0.009 nan 8.250 nan 0.000 0.451 179 V N -0.299 119.404 119.914 -0.352 0.000 2.379 179 V HA -0.088 4.034 4.120 0.002 0.000 0.245 179 V C 1.697 177.293 176.094 -0.831 0.000 1.044 179 V CA 2.041 64.069 62.300 -0.453 0.000 1.036 179 V CB 0.059 31.664 31.823 -0.364 0.000 0.664 179 V HN 0.680 nan 8.190 nan 0.000 0.453 180 G N -2.832 105.455 108.800 -0.856 0.000 2.977 180 G HA2 -0.122 3.839 3.960 0.002 0.000 0.211 180 G HA3 -0.122 3.839 3.960 0.002 0.000 0.211 180 G C -0.123 174.300 174.900 -0.795 0.000 0.994 180 G CA -0.448 43.918 45.100 -1.224 0.000 0.795 180 G HN 0.338 nan 8.290 nan 0.000 0.518 181 Y N 1.553 121.604 120.300 -0.415 0.000 2.411 181 Y HA 0.474 5.025 4.550 0.002 0.000 0.333 181 Y C 0.765 176.662 175.900 -0.007 0.000 1.186 181 Y CA -0.333 57.732 58.100 -0.058 0.000 1.381 181 Y CB 0.631 39.085 38.460 -0.011 0.000 1.273 181 Y HN 0.124 nan 8.280 nan 0.000 0.546 182 N N 4.485 123.319 118.700 0.223 0.000 2.415 182 N HA 0.170 4.912 4.740 0.002 0.000 0.246 182 N C -2.187 173.437 175.510 0.190 0.000 1.078 182 N CA -2.269 50.878 53.050 0.162 0.000 0.942 182 N CB 1.136 39.709 38.487 0.143 0.000 1.140 182 N HN 0.265 nan 8.380 nan 0.000 0.501 183 P HA -0.159 nan 4.420 nan 0.000 0.217 183 P C 0.841 178.306 177.300 0.274 0.000 1.148 183 P CA 1.194 64.457 63.100 0.271 0.000 0.834 183 P CB 0.377 32.230 31.700 0.256 0.000 0.783 184 K N -0.941 119.577 120.400 0.196 0.000 2.360 184 K HA -0.048 4.273 4.320 0.002 0.000 0.201 184 K C 1.639 178.350 176.600 0.184 0.000 1.046 184 K CA 1.609 58.005 56.287 0.181 0.000 0.945 184 K CB -1.515 31.065 32.500 0.133 0.000 0.750 184 K HN 0.346 nan 8.250 nan 0.000 0.464 185 T N -2.775 111.880 114.554 0.170 0.000 3.086 185 T HA 0.187 4.538 4.350 0.002 0.000 0.250 185 T C 0.527 175.291 174.700 0.106 0.000 1.074 185 T CA -0.413 61.773 62.100 0.144 0.000 0.988 185 T CB 0.131 69.082 68.868 0.138 0.000 0.988 185 T HN -0.235 nan 8.240 nan 0.000 0.530 186 V N 3.439 123.417 119.914 0.105 0.000 2.370 186 V HA 0.433 4.554 4.120 0.002 0.000 0.283 186 V C -2.579 173.472 176.094 -0.071 0.000 1.023 186 V CA -2.336 59.925 62.300 -0.065 0.000 0.857 186 V CB 1.482 33.174 31.823 -0.219 0.000 0.985 186 V HN 0.177 nan 8.190 nan 0.000 0.443 187 P HA 0.340 nan 4.420 nan 0.000 0.280 187 P C -0.994 176.189 177.300 -0.194 0.000 1.244 187 P CA -0.113 62.938 63.100 -0.082 0.000 0.784 187 P CB 0.327 31.669 31.700 -0.597 0.000 0.913 188 F N 2.111 122.194 119.950 0.222 0.000 2.375 188 F HA 0.296 4.824 4.527 0.002 0.000 0.361 188 F C -0.093 175.996 175.800 0.482 0.000 1.117 188 F CA -0.633 57.537 58.000 0.285 0.000 1.037 188 F CB 1.127 40.283 39.000 0.260 0.000 1.192 188 F HN -0.043 nan 8.300 nan 0.000 0.452 189 V N 5.571 125.735 119.914 0.417 0.000 2.357 189 V HA 0.378 4.499 4.120 0.002 0.000 0.284 189 V C -2.227 174.016 176.094 0.247 0.000 1.018 189 V CA -2.057 60.456 62.300 0.356 0.000 0.841 189 V CB 1.279 33.208 31.823 0.177 0.000 0.991 189 V HN 0.432 nan 8.190 nan 0.000 0.437 190 P HA 0.448 nan 4.420 nan 0.000 0.282 190 P C -0.665 176.614 177.300 -0.035 0.000 1.274 190 P CA 0.073 63.086 63.100 -0.144 0.000 0.770 190 P CB 1.302 32.570 31.700 -0.720 0.000 0.867 191 I N -0.785 119.781 120.570 -0.006 0.000 3.264 191 I HA 0.717 4.888 4.170 0.002 0.000 0.315 191 I C -0.886 175.250 176.117 0.032 0.000 1.154 191 I CA -1.247 60.111 61.300 0.096 0.000 0.962 191 I CB 2.399 40.437 38.000 0.063 0.000 1.265 191 I HN 0.159 nan 8.210 nan 0.000 0.463 192 S N 0.927 116.714 115.700 0.145 0.000 2.746 192 S HA 0.512 4.983 4.470 0.002 0.000 0.273 192 S C 0.648 175.310 174.600 0.103 0.000 1.172 192 S CA -0.063 58.222 58.200 0.142 0.000 1.116 192 S CB 0.789 64.166 63.200 0.295 0.000 1.057 192 S HN 1.056 nan 8.310 nan 0.000 0.483 193 G N 2.655 111.509 108.800 0.091 0.000 2.448 193 G HA2 -0.126 3.836 3.960 0.002 0.000 0.219 193 G HA3 -0.126 3.836 3.960 0.002 0.000 0.219 193 G C 0.871 175.839 174.900 0.114 0.000 1.127 193 G CA 0.363 45.488 45.100 0.042 0.000 0.766 193 G HN 0.731 nan 8.290 nan 0.000 0.552 194 W N 0.932 122.263 121.300 0.052 0.000 2.481 194 W HA 0.167 4.829 4.660 0.002 0.000 0.293 194 W C 2.099 178.691 176.519 0.122 0.000 1.201 194 W CA 0.795 58.204 57.345 0.106 0.000 1.328 194 W CB 0.286 29.802 29.460 0.093 0.000 1.112 194 W HN 0.086 nan 8.180 nan 0.000 0.546 195 N N -0.780 118.125 118.700 0.342 0.000 2.353 195 N HA 0.077 4.818 4.740 0.002 0.000 0.185 195 N C 1.407 177.001 175.510 0.140 0.000 1.098 195 N CA 1.274 54.471 53.050 0.245 0.000 0.872 195 N CB 0.339 38.984 38.487 0.265 0.000 0.970 195 N HN 0.222 nan 8.380 nan 0.000 0.467 196 G N 1.273 110.104 108.800 0.052 0.000 2.179 196 G HA2 -0.263 3.698 3.960 0.002 0.000 0.260 196 G HA3 -0.263 3.698 3.960 0.002 0.000 0.260 196 G C -0.519 174.370 174.900 -0.018 0.000 0.977 196 G CA 0.074 45.131 45.100 -0.071 0.000 0.641 196 G HN 0.357 nan 8.290 nan 0.000 0.533 197 D N 1.110 121.554 120.400 0.073 0.000 2.487 197 D HA 0.372 5.013 4.640 0.002 0.000 0.243 197 D C 1.227 177.570 176.300 0.071 0.000 1.154 197 D CA 0.637 54.676 54.000 0.066 0.000 0.876 197 D CB 0.243 41.161 40.800 0.196 0.000 1.161 197 D HN 0.232 nan 8.370 nan 0.000 0.478 198 N N 1.754 120.466 118.700 0.020 0.000 2.708 198 N HA -0.213 4.528 4.740 0.002 0.000 0.251 198 N C 0.432 175.982 175.510 0.067 0.000 1.123 198 N CA 0.571 53.661 53.050 0.067 0.000 0.739 198 N CB -0.364 38.170 38.487 0.078 0.000 1.113 198 N HN 0.472 nan 8.380 nan 0.000 0.561 199 M N -0.337 119.266 119.600 0.006 0.000 2.142 199 M HA 0.167 4.648 4.480 0.002 0.000 0.256 199 M C 2.163 178.480 176.300 0.028 0.000 1.098 199 M CA 1.282 56.558 55.300 -0.041 0.000 1.151 199 M CB -0.405 32.048 32.600 -0.246 0.000 1.299 199 M HN 0.159 nan 8.290 nan 0.000 0.431 200 I N -1.700 118.898 120.570 0.047 0.000 3.883 200 I HA 0.050 4.221 4.170 0.002 0.000 0.305 200 I C 0.012 176.166 176.117 0.061 0.000 1.247 200 I CA 0.138 61.477 61.300 0.065 0.000 1.350 200 I CB 0.627 38.667 38.000 0.067 0.000 1.194 200 I HN 0.208 nan 8.210 nan 0.000 0.441 201 E N 1.112 121.341 120.200 0.049 0.000 2.227 201 E HA 0.619 4.970 4.350 0.002 0.000 0.268 201 E C -0.593 176.019 176.600 0.019 0.000 0.907 201 E CA -0.791 55.627 56.400 0.030 0.000 0.786 201 E CB 2.179 31.888 29.700 0.016 0.000 1.191 201 E HN 0.139 nan 8.360 nan 0.000 0.411 202 A N 1.787 124.612 122.820 0.009 0.000 2.445 202 A HA 0.155 4.476 4.320 0.002 0.000 0.242 202 A C 0.437 177.976 177.584 -0.076 0.000 1.075 202 A CA 0.013 52.050 52.037 -0.002 0.000 0.777 202 A CB 0.523 19.517 19.000 -0.010 0.000 1.013 202 A HN 0.518 nan 8.150 nan 0.000 0.493 203 T N -0.232 114.236 114.554 -0.143 0.000 2.860 203 T HA 0.375 4.726 4.350 0.002 0.000 0.299 203 T C 1.239 175.745 174.700 -0.322 0.000 1.045 203 T CA 0.563 62.472 62.100 -0.318 0.000 1.071 203 T CB 0.284 68.764 68.868 -0.646 0.000 0.985 203 T HN 1.095 nan 8.240 nan 0.000 0.537 204 T N 0.047 114.384 114.554 -0.362 0.000 3.145 204 T HA 0.286 4.637 4.350 0.002 0.000 0.281 204 T C 0.814 175.292 174.700 -0.370 0.000 1.003 204 T CA -0.381 61.543 62.100 -0.293 0.000 0.901 204 T CB -0.423 68.330 68.868 -0.190 0.000 1.112 204 T HN 0.601 nan 8.240 nan 0.000 0.535 205 N N 1.270 119.595 118.700 -0.625 0.000 2.236 205 N HA 0.472 5.213 4.740 0.002 0.000 0.196 205 N C 0.181 175.302 175.510 -0.648 0.000 1.114 205 N CA 0.002 52.631 53.050 -0.702 0.000 0.859 205 N CB 0.629 38.426 38.487 -1.150 0.000 0.982 205 N HN 0.485 nan 8.380 nan 0.000 0.493 206 A N 0.559 122.979 122.820 -0.666 0.000 2.855 206 A HA 0.388 4.710 4.320 0.002 0.000 0.313 206 A C -2.106 175.073 177.584 -0.676 0.000 1.173 206 A CA -1.025 50.586 52.037 -0.710 0.000 0.753 206 A CB 0.744 19.102 19.000 -1.071 0.000 1.200 206 A HN -0.079 nan 8.150 nan 0.000 0.442 207 P HA -0.179 nan 4.420 nan 0.000 0.217 207 P C 1.568 178.802 177.300 -0.109 0.000 1.148 207 P CA 1.475 64.476 63.100 -0.164 0.000 0.828 207 P CB -0.037 31.647 31.700 -0.027 0.000 0.783 208 W N -1.805 119.530 121.300 0.059 0.000 2.465 208 W HA -0.034 4.628 4.660 0.002 0.000 0.268 208 W C 0.200 176.792 176.519 0.123 0.000 1.242 208 W CA -0.304 57.090 57.345 0.081 0.000 1.248 208 W CB -1.616 27.903 29.460 0.099 0.000 1.118 208 W HN -0.029 nan 8.180 nan 0.000 0.587 209 Y N 4.559 124.438 120.300 -0.702 0.000 2.587 209 Y HA 0.118 4.669 4.550 0.002 0.000 0.344 209 Y C 1.168 176.948 175.900 -0.201 0.000 1.061 209 Y CA -0.279 57.482 58.100 -0.566 0.000 1.370 209 Y CB 0.615 38.474 38.460 -1.001 0.000 1.163 209 Y HN -0.256 nan 8.280 nan 0.000 0.527 210 K N 4.352 124.529 120.400 -0.372 0.000 2.367 210 K HA 0.371 4.692 4.320 0.002 0.000 0.194 210 K C 0.662 176.865 176.600 -0.662 0.000 1.027 210 K CA 0.654 56.704 56.287 -0.395 0.000 1.075 210 K CB -0.126 32.290 32.500 -0.140 0.000 0.845 210 K HN 0.938 nan 8.250 nan 0.000 0.529 211 G N 1.164 109.202 108.800 -1.270 0.000 2.423 211 G HA2 -0.099 3.862 3.960 0.002 0.000 0.684 211 G HA3 -0.099 3.862 3.960 0.002 0.000 0.684 211 G C -0.951 173.812 174.900 -0.228 0.000 1.309 211 G CA -0.638 43.875 45.100 -0.978 0.000 0.950 211 G HN 0.099 nan 8.290 nan 0.000 0.587 212 W N 0.244 121.607 121.300 0.104 0.000 2.367 212 W HA 0.863 5.525 4.660 0.002 0.000 0.369 212 W C 0.040 176.657 176.519 0.163 0.000 1.276 212 W CA -0.100 57.397 57.345 0.253 0.000 1.415 212 W CB 0.962 30.611 29.460 0.315 0.000 1.306 212 W HN 1.083 nan 8.180 nan 0.000 0.669 213 E N 0.622 121.250 120.200 0.714 0.000 2.407 213 E HA 0.568 4.919 4.350 0.002 0.000 0.279 213 E C -1.874 175.039 176.600 0.522 0.000 1.012 213 E CA -1.114 55.590 56.400 0.507 0.000 0.800 213 E CB 2.356 32.197 29.700 0.235 0.000 1.276 213 E HN 0.527 nan 8.360 nan 0.000 0.452 214 K N 1.043 121.687 120.400 0.406 0.000 2.557 214 K HA 0.399 4.720 4.320 0.002 0.000 0.261 214 K C -1.281 175.449 176.600 0.215 0.000 0.932 214 K CA -0.898 55.564 56.287 0.290 0.000 0.829 214 K CB 2.157 34.808 32.500 0.252 0.000 1.358 214 K HN 0.481 nan 8.250 nan 0.000 0.430 215 E N 1.894 122.196 120.200 0.171 0.000 2.283 215 E HA 0.221 4.572 4.350 0.002 0.000 0.278 215 E C -0.355 176.320 176.600 0.124 0.000 1.027 215 E CA -0.534 55.946 56.400 0.134 0.000 0.843 215 E CB 1.616 31.386 29.700 0.116 0.000 1.062 215 E HN 0.738 nan 8.360 nan 0.000 0.401 216 T N -1.371 113.249 114.554 0.110 0.000 2.858 216 T HA 0.249 4.600 4.350 0.002 0.000 0.285 216 T C 0.857 175.605 174.700 0.080 0.000 1.052 216 T CA -0.955 61.204 62.100 0.099 0.000 1.009 216 T CB 1.347 70.278 68.868 0.104 0.000 1.241 216 T HN 0.526 nan 8.240 nan 0.000 0.542 217 K N 0.040 120.482 120.400 0.070 0.000 2.211 217 K HA 0.159 4.480 4.320 0.002 0.000 0.203 217 K C 1.998 178.629 176.600 0.052 0.000 1.050 217 K CA 1.075 57.397 56.287 0.057 0.000 0.945 217 K CB -0.421 32.109 32.500 0.050 0.000 0.732 217 K HN 0.525 nan 8.250 nan 0.000 0.451 218 A N 1.121 123.974 122.820 0.055 0.000 2.132 218 A HA 0.394 4.716 4.320 0.002 0.000 0.213 218 A C 0.981 178.594 177.584 0.049 0.000 1.154 218 A CA 0.663 52.729 52.037 0.048 0.000 0.753 218 A CB 0.059 19.087 19.000 0.048 0.000 0.826 218 A HN 0.590 nan 8.150 nan 0.000 0.469 219 G N -2.171 106.665 108.800 0.059 0.000 2.368 219 G HA2 0.360 4.321 3.960 0.002 0.000 0.269 219 G HA3 0.360 4.321 3.960 0.002 0.000 0.269 219 G C -1.472 173.473 174.900 0.075 0.000 1.291 219 G CA -0.046 45.089 45.100 0.058 0.000 0.903 219 G HN 0.468 nan 8.290 nan 0.000 0.483 220 V N 0.509 120.465 119.914 0.071 0.000 2.394 220 V HA 0.593 4.714 4.120 0.002 0.000 0.282 220 V C 0.234 176.381 176.094 0.088 0.000 1.031 220 V CA -0.588 61.765 62.300 0.089 0.000 0.881 220 V CB 1.165 33.033 31.823 0.075 0.000 0.982 220 V HN 0.656 nan 8.190 nan 0.000 0.451 221 V N 5.870 125.870 119.914 0.142 0.000 2.483 221 V HA 0.545 4.666 4.120 0.002 0.000 0.295 221 V C 0.019 176.176 176.094 0.105 0.000 1.035 221 V CA -0.741 61.650 62.300 0.151 0.000 0.896 221 V CB 1.673 33.656 31.823 0.267 0.000 0.986 221 V HN 0.878 nan 8.190 nan 0.000 0.447 222 K N 2.399 122.690 120.400 -0.182 0.000 2.435 222 K HA 0.877 5.199 4.320 0.002 0.000 0.251 222 K C -0.162 175.766 176.600 -1.119 0.000 0.954 222 K CA -0.716 55.196 56.287 -0.625 0.000 0.820 222 K CB 2.760 35.046 32.500 -0.357 0.000 1.292 222 K HN 0.897 nan 8.250 nan 0.000 0.436 223 G N 0.329 107.958 108.800 -1.951 0.000 2.606 223 G HA2 0.266 4.228 3.960 0.002 0.000 0.300 223 G HA3 0.266 4.228 3.960 0.002 0.000 0.300 223 G C -0.568 173.657 174.900 -1.126 0.000 1.360 223 G CA -0.470 43.830 45.100 -1.334 0.000 0.783 223 G HN 0.344 nan 8.290 nan 0.000 0.484 224 K N -0.863 119.359 120.400 -0.296 0.000 2.380 224 K HA 0.202 4.523 4.320 0.002 0.000 0.200 224 K C 1.399 178.283 176.600 0.473 0.000 1.201 224 K CA 1.080 57.390 56.287 0.039 0.000 0.916 224 K CB 0.297 32.806 32.500 0.014 0.000 1.187 224 K HN 0.717 nan 8.250 nan 0.000 0.498 225 T N -0.880 113.944 114.554 0.451 0.000 2.936 225 T HA 0.288 4.639 4.350 0.002 0.000 0.282 225 T C 1.194 176.130 174.700 0.393 0.000 1.003 225 T CA -0.729 61.600 62.100 0.381 0.000 1.005 225 T CB 1.350 70.348 68.868 0.216 0.000 1.097 225 T HN -0.095 nan 8.240 nan 0.000 0.532 226 L N 0.920 122.261 121.223 0.196 0.000 2.093 226 L HA 0.143 4.484 4.340 0.002 0.000 0.208 226 L C 2.170 179.103 176.870 0.106 0.000 1.085 226 L CA 1.522 56.413 54.840 0.085 0.000 0.755 226 L CB -1.352 40.729 42.059 0.038 0.000 0.904 226 L HN 0.781 nan 8.230 nan 0.000 0.435 227 L N -0.347 120.959 121.223 0.138 0.000 2.083 227 L HA -0.192 4.150 4.340 0.002 0.000 0.209 227 L C 2.378 179.375 176.870 0.212 0.000 1.083 227 L CA 1.753 56.689 54.840 0.160 0.000 0.752 227 L CB -0.561 41.577 42.059 0.133 0.000 0.899 227 L HN 0.395 nan 8.230 nan 0.000 0.433 228 E N -0.637 119.731 120.200 0.280 0.000 2.106 228 E HA -0.191 4.161 4.350 0.002 0.000 0.192 228 E C 2.200 179.058 176.600 0.430 0.000 0.984 228 E CA 0.999 57.623 56.400 0.373 0.000 0.806 228 E CB -0.320 29.647 29.700 0.445 0.000 0.750 228 E HN 0.639 nan 8.360 nan 0.000 0.458 229 A N 1.351 124.326 122.820 0.259 0.000 1.908 229 A HA -0.195 4.127 4.320 0.002 0.000 0.218 229 A C 2.192 179.737 177.584 -0.065 0.000 1.181 229 A CA 1.209 53.072 52.037 -0.291 0.000 0.627 229 A CB -0.609 17.980 19.000 -0.685 0.000 0.818 229 A HN 0.142 nan 8.150 nan 0.000 0.445 230 I N -0.615 119.989 120.570 0.057 0.000 2.252 230 I HA -0.216 3.956 4.170 0.002 0.000 0.245 230 I C 2.178 178.428 176.117 0.221 0.000 1.102 230 I CA 1.819 63.197 61.300 0.129 0.000 1.385 230 I CB -0.397 37.737 38.000 0.224 0.000 1.064 230 I HN 0.320 nan 8.210 nan 0.000 0.414 231 D N 0.943 121.492 120.400 0.247 0.000 2.264 231 D HA -0.108 4.533 4.640 0.002 0.000 0.208 231 D C 1.916 178.370 176.300 0.257 0.000 0.966 231 D CA 0.999 55.154 54.000 0.259 0.000 0.864 231 D CB 0.158 41.061 40.800 0.171 0.000 0.933 231 D HN 0.306 nan 8.370 nan 0.000 0.499 232 A N -0.277 122.691 122.820 0.247 0.000 2.251 232 A HA 0.182 4.503 4.320 0.002 0.000 0.209 232 A C 0.898 178.609 177.584 0.212 0.000 1.187 232 A CA -0.270 51.912 52.037 0.242 0.000 0.823 232 A CB -0.446 18.754 19.000 0.333 0.000 0.846 232 A HN 0.229 nan 8.150 nan 0.000 0.486 233 I N 1.476 122.179 120.570 0.222 0.000 2.775 233 I HA -0.060 4.111 4.170 0.002 0.000 0.290 233 I C 0.209 176.448 176.117 0.202 0.000 1.203 233 I CA 0.266 61.648 61.300 0.135 0.000 1.433 233 I CB 0.530 38.539 38.000 0.014 0.000 1.354 233 I HN 0.358 nan 8.210 nan 0.000 0.579 234 E N 5.418 125.693 120.200 0.124 0.000 2.289 234 E HA 0.067 4.418 4.350 0.002 0.000 0.278 234 E C -0.349 176.321 176.600 0.118 0.000 1.032 234 E CA -0.631 55.851 56.400 0.137 0.000 0.854 234 E CB 0.748 30.506 29.700 0.096 0.000 1.046 234 E HN 0.341 nan 8.360 nan 0.000 0.409 235 Q N 4.595 124.503 119.800 0.181 0.000 2.264 235 Q HA 0.016 4.358 4.340 0.002 0.000 0.296 235 Q C -2.101 173.940 176.000 0.068 0.000 1.103 235 Q CA -0.584 55.313 55.803 0.157 0.000 0.967 235 Q CB 0.354 29.198 28.738 0.177 0.000 1.090 235 Q HN 0.217 nan 8.270 nan 0.000 0.379 236 P HA 0.208 nan 4.420 nan 0.000 0.284 236 P C -1.285 176.018 177.300 0.005 0.000 1.258 236 P CA -0.655 62.447 63.100 0.005 0.000 0.824 236 P CB 1.399 33.087 31.700 -0.019 0.000 1.038 237 S N 2.568 118.263 115.700 -0.009 0.000 2.499 237 S HA 0.367 4.838 4.470 0.002 0.000 0.275 237 S C 0.340 174.920 174.600 -0.033 0.000 1.257 237 S CA -0.866 57.324 58.200 -0.017 0.000 1.050 237 S CB 0.542 63.726 63.200 -0.025 0.000 0.937 237 S HN 0.251 nan 8.310 nan 0.000 0.490 238 R N 2.667 123.150 120.500 -0.028 0.000 2.457 238 R HA 0.345 4.687 4.340 0.002 0.000 0.284 238 R C -2.006 174.263 176.300 -0.051 0.000 1.024 238 R CA -2.548 53.529 56.100 -0.039 0.000 1.025 238 R CB -0.577 29.707 30.300 -0.027 0.000 1.063 238 R HN 0.429 nan 8.270 nan 0.000 0.493 239 P HA -0.068 nan 4.420 nan 0.000 0.231 239 P C 0.551 177.819 177.300 -0.053 0.000 1.154 239 P CA 1.031 64.091 63.100 -0.067 0.000 0.762 239 P CB 0.156 31.820 31.700 -0.061 0.000 0.790 240 T N -0.685 113.841 114.554 -0.046 0.000 2.680 240 T HA -0.221 4.130 4.350 0.002 0.000 0.268 240 T C 1.165 175.841 174.700 -0.041 0.000 1.033 240 T CA 1.903 63.978 62.100 -0.041 0.000 1.152 240 T CB -0.685 68.162 68.868 -0.034 0.000 0.859 240 T HN 0.248 nan 8.240 nan 0.000 0.452 241 D N 0.791 121.164 120.400 -0.045 0.000 2.323 241 D HA 0.082 4.724 4.640 0.002 0.000 0.209 241 D C 0.836 177.105 176.300 -0.052 0.000 0.973 241 D CA 0.605 54.577 54.000 -0.046 0.000 0.874 241 D CB 0.034 40.806 40.800 -0.046 0.000 0.930 241 D HN 0.495 nan 8.370 nan 0.000 0.521 242 K N 1.053 121.416 120.400 -0.062 0.000 2.126 242 K HA 0.319 4.640 4.320 0.002 0.000 0.257 242 K C -2.409 174.203 176.600 0.019 0.000 1.007 242 K CA -1.742 54.506 56.287 -0.065 0.000 0.928 242 K CB 0.219 32.629 32.500 -0.150 0.000 1.013 242 K HN -0.184 nan 8.250 nan 0.000 0.473 243 P HA -0.134 nan 4.420 nan 0.000 0.269 243 P C -0.600 176.758 177.300 0.097 0.000 1.205 243 P CA -0.126 63.040 63.100 0.110 0.000 0.780 243 P CB 0.321 32.136 31.700 0.191 0.000 0.858 244 L N 3.669 124.878 121.223 -0.023 0.000 2.453 244 L HA 0.233 4.574 4.340 0.002 0.000 0.272 244 L C 0.034 176.810 176.870 -0.157 0.000 1.182 244 L CA 0.997 55.782 54.840 -0.092 0.000 0.858 244 L CB -0.218 41.754 42.059 -0.145 0.000 1.120 244 L HN 0.236 nan 8.230 nan 0.000 0.474 245 R N 6.290 126.692 120.500 -0.164 0.000 2.531 245 R HA 0.442 4.784 4.340 0.002 0.000 0.293 245 R C -1.719 174.470 176.300 -0.185 0.000 1.124 245 R CA -0.426 55.534 56.100 -0.233 0.000 0.945 245 R CB 1.290 31.422 30.300 -0.280 0.000 1.195 245 R HN 0.775 nan 8.270 nan 0.000 0.433 246 L N 4.930 126.041 121.223 -0.187 0.000 2.492 246 L HA 0.469 4.810 4.340 0.002 0.000 0.258 246 L C -2.570 174.259 176.870 -0.068 0.000 1.028 246 L CA -1.737 53.032 54.840 -0.118 0.000 0.900 246 L CB 2.424 44.406 42.059 -0.129 0.000 1.191 246 L HN 0.228 nan 8.230 nan 0.000 0.459 247 P HA 0.122 nan 4.420 nan 0.000 0.271 247 P C -0.702 176.635 177.300 0.061 0.000 1.220 247 P CA 0.158 63.218 63.100 -0.067 0.000 0.768 247 P CB 0.623 32.262 31.700 -0.102 0.000 0.848 248 L N 3.759 125.046 121.223 0.105 0.000 2.349 248 L HA 0.179 4.520 4.340 0.002 0.000 0.275 248 L C 1.480 178.391 176.870 0.069 0.000 1.115 248 L CA 0.131 55.039 54.840 0.113 0.000 0.820 248 L CB 0.469 42.598 42.059 0.117 0.000 1.135 248 L HN 0.467 nan 8.230 nan 0.000 0.445 249 Q N 0.777 120.605 119.800 0.047 0.000 2.394 249 Q HA 0.178 4.519 4.340 0.002 0.000 0.218 249 Q C -0.503 175.473 176.000 -0.040 0.000 0.907 249 Q CA 0.474 56.287 55.803 0.017 0.000 0.919 249 Q CB 0.987 29.743 28.738 0.029 0.000 1.051 249 Q HN 0.642 nan 8.270 nan 0.000 0.538 250 D N -0.798 119.560 120.400 -0.070 0.000 2.599 250 D HA 0.379 5.020 4.640 0.002 0.000 0.252 250 D C -1.365 174.772 176.300 -0.271 0.000 1.232 250 D CA -0.407 53.455 54.000 -0.230 0.000 0.819 250 D CB 2.917 43.513 40.800 -0.340 0.000 1.401 250 D HN -0.241 nan 8.370 nan 0.000 0.429 251 V N 1.622 121.276 119.914 -0.433 0.000 2.567 251 V HA 0.346 4.468 4.120 0.002 0.000 0.298 251 V C -1.347 174.507 176.094 -0.399 0.000 1.047 251 V CA -0.717 61.392 62.300 -0.319 0.000 0.880 251 V CB 1.108 32.787 31.823 -0.240 0.000 1.009 251 V HN 0.436 nan 8.190 nan 0.000 0.429 252 Y N 2.137 122.371 120.300 -0.111 0.000 2.487 252 Y HA 0.614 5.165 4.550 0.001 0.000 0.337 252 Y C 0.288 176.134 175.900 -0.089 0.000 1.076 252 Y CA -1.022 57.027 58.100 -0.086 0.000 1.115 252 Y CB 1.845 40.263 38.460 -0.070 0.000 1.235 252 Y HN 0.503 nan 8.280 nan 0.000 0.468 253 K N 3.526 123.986 120.400 0.101 0.000 2.464 253 K HA 0.437 4.758 4.320 0.002 0.000 0.252 253 K C -1.663 174.959 176.600 0.038 0.000 1.000 253 K CA -0.338 55.968 56.287 0.031 0.000 0.951 253 K CB 0.214 32.715 32.500 0.000 0.000 1.183 253 K HN 0.544 nan 8.250 nan 0.000 0.445 254 I N 3.388 123.970 120.570 0.020 0.000 2.336 254 I HA 0.238 4.410 4.170 0.002 0.000 0.292 254 I C 1.017 177.131 176.117 -0.005 0.000 0.991 254 I CA -0.619 60.681 61.300 0.000 0.000 1.227 254 I CB 0.926 38.913 38.000 -0.022 0.000 1.366 254 I HN 0.694 nan 8.210 nan 0.000 0.466 255 G N 3.505 112.302 108.800 -0.005 0.000 2.340 255 G HA2 0.358 4.320 3.960 0.002 0.000 0.245 255 G HA3 0.358 4.320 3.960 0.002 0.000 0.245 255 G C 0.981 175.878 174.900 -0.006 0.000 1.294 255 G CA 0.385 45.482 45.100 -0.005 0.000 0.896 255 G HN 1.201 nan 8.290 nan 0.000 0.522 256 G N 1.282 110.079 108.800 -0.005 0.000 2.184 256 G HA2 -0.309 3.652 3.960 0.002 0.000 0.264 256 G HA3 -0.309 3.652 3.960 0.002 0.000 0.264 256 G C 0.948 175.846 174.900 -0.002 0.000 0.975 256 G CA 0.804 45.902 45.100 -0.003 0.000 0.642 256 G HN 0.739 nan 8.290 nan 0.000 0.536 257 I N -1.049 119.519 120.570 -0.005 0.000 4.228 257 I HA 0.496 4.668 4.170 0.002 0.000 0.298 257 I C 1.656 177.769 176.117 -0.006 0.000 1.206 257 I CA 0.828 62.126 61.300 -0.004 0.000 1.322 257 I CB 0.706 38.701 38.000 -0.008 0.000 1.411 257 I HN 1.006 nan 8.210 nan 0.000 0.454 258 G N 1.008 109.801 108.800 -0.011 0.000 2.443 258 G HA2 -0.169 3.793 3.960 0.002 0.000 0.209 258 G HA3 -0.169 3.793 3.960 0.002 0.000 0.209 258 G C -0.311 174.573 174.900 -0.028 0.000 1.176 258 G CA -0.344 44.746 45.100 -0.018 0.000 1.074 258 G HN 0.005 nan 8.290 nan 0.000 0.577 259 T N 0.776 115.301 114.554 -0.048 0.000 2.794 259 T HA 0.511 4.863 4.350 0.002 0.000 0.296 259 T C -0.020 174.616 174.700 -0.106 0.000 0.949 259 T CA 0.175 62.226 62.100 -0.082 0.000 1.101 259 T CB 1.445 70.239 68.868 -0.124 0.000 0.905 259 T HN 1.120 nan 8.240 nan 0.000 0.516 260 V N 7.687 127.547 119.914 -0.091 0.000 2.380 260 V HA 0.314 4.435 4.120 0.002 0.000 0.272 260 V C -2.147 173.868 176.094 -0.133 0.000 1.011 260 V CA -1.776 60.452 62.300 -0.120 0.000 0.826 260 V CB 1.313 33.118 31.823 -0.029 0.000 1.040 260 V HN 0.711 nan 8.190 nan 0.000 0.441 261 P HA 0.446 nan 4.420 nan 0.000 0.281 261 P C -0.906 176.282 177.300 -0.186 0.000 1.249 261 P CA -0.267 62.645 63.100 -0.315 0.000 0.810 261 P CB 2.445 33.889 31.700 -0.427 0.000 1.008 262 V N 1.141 121.079 119.914 0.040 0.000 2.656 262 V HA 0.857 4.979 4.120 0.002 0.000 0.307 262 V C 0.549 176.737 176.094 0.157 0.000 1.051 262 V CA -0.179 62.212 62.300 0.151 0.000 0.893 262 V CB 1.766 33.714 31.823 0.208 0.000 0.999 262 V HN 1.013 nan 8.190 nan 0.000 0.426 263 G N 3.062 111.969 108.800 0.179 0.000 2.495 263 G HA2 0.533 4.494 3.960 0.002 0.000 0.294 263 G HA3 0.533 4.494 3.960 0.002 0.000 0.294 263 G C -1.821 173.125 174.900 0.077 0.000 1.397 263 G CA -0.909 44.266 45.100 0.125 0.000 0.790 263 G HN 0.615 nan 8.290 nan 0.000 0.486 264 R N 0.103 120.625 120.500 0.037 0.000 2.346 264 R HA 0.549 4.891 4.340 0.002 0.000 0.311 264 R C -0.523 175.763 176.300 -0.024 0.000 0.983 264 R CA -0.486 55.615 56.100 0.002 0.000 0.880 264 R CB 1.441 31.739 30.300 -0.003 0.000 1.100 264 R HN 0.273 nan 8.270 nan 0.000 0.453 265 V N 5.800 125.687 119.914 -0.046 0.000 2.415 265 V HA 0.009 4.130 4.120 0.002 0.000 0.267 265 V C 0.942 176.999 176.094 -0.061 0.000 1.042 265 V CA 0.294 62.550 62.300 -0.074 0.000 1.000 265 V CB 1.096 32.866 31.823 -0.088 0.000 1.015 265 V HN 0.866 nan 8.190 nan 0.000 0.478 266 E N 2.698 122.859 120.200 -0.064 0.000 2.127 266 E HA 0.055 4.406 4.350 0.002 0.000 0.191 266 E C 0.924 177.503 176.600 -0.036 0.000 0.964 266 E CA 0.935 57.307 56.400 -0.047 0.000 0.832 266 E CB 0.490 30.160 29.700 -0.050 0.000 0.790 266 E HN 0.834 nan 8.360 nan 0.000 0.465 267 T N -2.411 112.125 114.554 -0.028 0.000 2.896 267 T HA 0.615 4.966 4.350 0.002 0.000 0.297 267 T C 0.560 175.248 174.700 -0.021 0.000 1.108 267 T CA -0.300 61.801 62.100 0.002 0.000 1.004 267 T CB 2.637 71.575 68.868 0.118 0.000 1.159 267 T HN 0.288 nan 8.240 nan 0.000 0.499 268 G N 0.144 108.930 108.800 -0.022 0.000 2.697 268 G HA2 0.082 4.043 3.960 0.002 0.000 0.240 268 G HA3 0.082 4.043 3.960 0.002 0.000 0.240 268 G C -0.834 174.027 174.900 -0.066 0.000 1.346 268 G CA -0.291 44.785 45.100 -0.040 0.000 0.887 268 G HN 1.600 nan 8.290 nan 0.000 0.569 269 V N 0.242 120.109 119.914 -0.079 0.000 2.925 269 V HA 0.701 4.822 4.120 0.002 0.000 0.311 269 V C 0.212 176.231 176.094 -0.124 0.000 1.104 269 V CA -0.413 61.832 62.300 -0.092 0.000 0.954 269 V CB 1.922 33.703 31.823 -0.070 0.000 1.022 269 V HN 0.967 nan 8.190 nan 0.000 0.427 270 I N 3.618 124.097 120.570 -0.151 0.000 2.441 270 I HA 0.623 4.794 4.170 0.002 0.000 0.295 270 I C -0.637 175.393 176.117 -0.145 0.000 0.994 270 I CA -0.241 60.936 61.300 -0.204 0.000 1.144 270 I CB 1.203 38.999 38.000 -0.339 0.000 1.314 270 I HN 0.672 nan 8.210 nan 0.000 0.445 271 K N 7.658 127.984 120.400 -0.124 0.000 2.508 271 K HA 0.521 4.842 4.320 0.002 0.000 0.260 271 K C -2.734 173.834 176.600 -0.054 0.000 0.949 271 K CA -1.709 54.534 56.287 -0.073 0.000 0.834 271 K CB 1.897 34.364 32.500 -0.054 0.000 1.365 271 K HN 0.320 nan 8.250 nan 0.000 0.437 272 P HA 0.010 nan 4.420 nan 0.000 0.271 272 P C 0.397 177.695 177.300 -0.004 0.000 1.216 272 P CA 0.634 63.735 63.100 0.002 0.000 0.776 272 P CB 0.965 32.674 31.700 0.016 0.000 0.881 273 G N 1.759 110.562 108.800 0.004 0.000 2.259 273 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 273 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 273 G C 0.241 175.135 174.900 -0.010 0.000 1.001 273 G CA -0.197 44.903 45.100 -0.000 0.000 0.627 273 G HN 0.457 nan 8.290 nan 0.000 0.501 274 M N 0.838 120.423 119.600 -0.026 0.000 2.226 274 M HA 0.499 4.980 4.480 0.002 0.000 0.324 274 M C 0.272 176.554 176.300 -0.030 0.000 1.112 274 M CA 0.037 55.312 55.300 -0.042 0.000 1.176 274 M CB 1.468 34.022 32.600 -0.077 0.000 1.430 274 M HN -0.066 nan 8.290 nan 0.000 0.462 275 V N 3.309 123.201 119.914 -0.035 0.000 2.357 275 V HA 0.401 4.522 4.120 0.002 0.000 0.284 275 V C -0.132 175.927 176.094 -0.059 0.000 1.018 275 V CA -0.634 61.653 62.300 -0.023 0.000 0.841 275 V CB 1.311 33.127 31.823 -0.012 0.000 0.991 275 V HN 0.698 nan 8.190 nan 0.000 0.437 276 V N 2.797 122.666 119.914 -0.075 0.000 3.093 276 V HA 0.854 4.975 4.120 0.002 0.000 0.320 276 V C -0.095 175.888 176.094 -0.186 0.000 1.093 276 V CA -0.343 61.849 62.300 -0.180 0.000 1.016 276 V CB 2.197 33.836 31.823 -0.306 0.000 1.096 276 V HN 0.701 nan 8.190 nan 0.000 0.452 277 T N 1.915 116.297 114.554 -0.287 0.000 2.893 277 T HA 0.701 5.052 4.350 0.002 0.000 0.293 277 T C -1.209 173.284 174.700 -0.346 0.000 1.027 277 T CA 0.061 62.050 62.100 -0.185 0.000 0.988 277 T CB 1.296 70.111 68.868 -0.088 0.000 1.043 277 T HN 0.523 nan 8.240 nan 0.000 0.461 278 F N 1.897 121.850 119.950 0.006 0.000 2.402 278 F HA 0.680 5.207 4.527 0.001 0.000 0.355 278 F C 0.570 176.363 175.800 -0.012 0.000 1.123 278 F CA -0.811 57.191 58.000 0.003 0.000 1.021 278 F CB 1.163 40.173 39.000 0.016 0.000 1.160 278 F HN 0.655 nan 8.300 nan 0.000 0.451 279 A N 5.034 127.917 122.820 0.104 0.000 2.294 279 A HA 0.670 4.992 4.320 0.002 0.000 0.330 279 A C -1.920 175.709 177.584 0.076 0.000 1.133 279 A CA -1.610 50.462 52.037 0.057 0.000 0.836 279 A CB 0.881 19.876 19.000 -0.008 0.000 1.190 279 A HN 0.516 nan 8.150 nan 0.000 0.492 280 P HA 0.040 nan 4.420 nan 0.000 0.249 280 P C 1.184 178.511 177.300 0.044 0.000 1.229 280 P CA 1.085 64.210 63.100 0.042 0.000 0.788 280 P CB 0.300 32.022 31.700 0.036 0.000 1.072 281 A N 1.171 124.026 122.820 0.057 0.000 1.865 281 A HA 0.112 4.433 4.320 0.002 0.000 0.217 281 A C 1.946 179.562 177.584 0.053 0.000 1.191 281 A CA 2.216 54.282 52.037 0.048 0.000 0.623 281 A CB -1.700 17.327 19.000 0.044 0.000 0.826 281 A HN 0.310 nan 8.150 nan 0.000 0.444 282 G N -2.681 106.167 108.800 0.079 0.000 2.134 282 G HA2 -0.105 3.856 3.960 0.002 0.000 0.209 282 G HA3 -0.105 3.856 3.960 0.002 0.000 0.209 282 G C 0.052 175.004 174.900 0.086 0.000 0.993 282 G CA -0.010 45.129 45.100 0.066 0.000 0.669 282 G HN 0.950 nan 8.290 nan 0.000 0.519 283 V N 1.188 121.186 119.914 0.140 0.000 2.614 283 V HA 0.608 4.729 4.120 0.002 0.000 0.291 283 V C 0.753 176.984 176.094 0.228 0.000 1.049 283 V CA 0.536 62.932 62.300 0.159 0.000 1.038 283 V CB 1.478 33.384 31.823 0.139 0.000 0.980 283 V HN 0.328 nan 8.190 nan 0.000 0.481 284 T N 3.571 118.216 114.554 0.152 0.000 2.841 284 T HA 0.664 5.015 4.350 0.002 0.000 0.283 284 T C -0.218 174.560 174.700 0.130 0.000 1.000 284 T CA -0.354 61.819 62.100 0.122 0.000 0.977 284 T CB 1.799 70.700 68.868 0.055 0.000 0.979 284 T HN 0.901 nan 8.240 nan 0.000 0.446 285 T N 1.072 115.710 114.554 0.139 0.000 2.693 285 T HA 0.418 4.769 4.350 0.002 0.000 0.304 285 T C -1.842 172.922 174.700 0.106 0.000 1.471 285 T CA -0.696 61.483 62.100 0.131 0.000 0.993 285 T CB 1.821 70.799 68.868 0.184 0.000 1.554 285 T HN 0.668 nan 8.240 nan 0.000 0.496 286 E N 1.053 121.310 120.200 0.094 0.000 2.231 286 E HA 0.566 4.917 4.350 0.002 0.000 0.277 286 E C -0.906 175.761 176.600 0.112 0.000 0.999 286 E CA -0.659 55.786 56.400 0.075 0.000 0.827 286 E CB 1.274 31.005 29.700 0.052 0.000 1.101 286 E HN 0.395 nan 8.360 nan 0.000 0.393 287 V N 6.395 126.367 119.914 0.096 0.000 2.389 287 V HA 0.027 4.148 4.120 0.002 0.000 0.264 287 V C 1.045 177.200 176.094 0.103 0.000 1.049 287 V CA -0.284 62.101 62.300 0.141 0.000 0.932 287 V CB 0.817 32.679 31.823 0.066 0.000 1.011 287 V HN 0.689 nan 8.190 nan 0.000 0.475 288 K N 3.021 123.492 120.400 0.117 0.000 2.031 288 K HA 0.043 4.365 4.320 0.002 0.000 0.205 288 K C 0.894 177.537 176.600 0.071 0.000 1.049 288 K CA 1.159 57.493 56.287 0.078 0.000 0.939 288 K CB -0.014 32.526 32.500 0.068 0.000 0.717 288 K HN 0.806 nan 8.250 nan 0.000 0.438 289 S N -1.284 114.474 115.700 0.097 0.000 2.615 289 S HA 0.573 5.044 4.470 0.002 0.000 0.269 289 S C -0.972 173.700 174.600 0.120 0.000 1.161 289 S CA -1.038 57.211 58.200 0.081 0.000 0.817 289 S CB 1.904 65.139 63.200 0.060 0.000 1.131 289 S HN -0.175 nan 8.310 nan 0.000 0.467 290 V N 1.023 120.989 119.914 0.088 0.000 2.709 290 V HA 0.690 4.811 4.120 0.002 0.000 0.308 290 V C -0.772 175.363 176.094 0.068 0.000 1.062 290 V CA -0.477 61.883 62.300 0.101 0.000 0.901 290 V CB 1.731 33.580 31.823 0.043 0.000 1.003 290 V HN 0.994 nan 8.190 nan 0.000 0.425 291 E N 3.392 123.635 120.200 0.073 0.000 2.340 291 E HA 0.705 5.057 4.350 0.002 0.000 0.273 291 E C -1.196 175.416 176.600 0.021 0.000 0.891 291 E CA -0.822 55.603 56.400 0.042 0.000 0.757 291 E CB 3.103 32.822 29.700 0.032 0.000 1.231 291 E HN 0.652 nan 8.360 nan 0.000 0.439 292 M N 2.936 122.540 119.600 0.007 0.000 2.277 292 M HA 0.283 4.764 4.480 0.002 0.000 0.282 292 M C -0.670 175.636 176.300 0.009 0.000 1.074 292 M CA -0.141 55.132 55.300 -0.046 0.000 0.954 292 M CB 0.937 33.507 32.600 -0.051 0.000 1.672 292 M HN 0.734 nan 8.290 nan 0.000 0.471 293 H N 1.563 120.588 119.070 -0.076 0.000 1.452 293 H HA -0.267 4.291 4.556 0.002 0.000 0.090 293 H C 0.272 175.462 175.328 -0.230 0.000 0.648 293 H CA 2.307 58.250 56.048 -0.174 0.000 1.901 293 H CB -0.689 29.017 29.762 -0.093 0.000 2.257 293 H HN 0.869 nan 8.280 nan 0.000 0.961 294 H N 2.281 121.451 119.070 0.166 0.000 2.520 294 H HA 0.159 4.716 4.556 0.002 0.000 0.279 294 H C 0.312 175.672 175.328 0.054 0.000 0.990 294 H CA 0.666 56.757 56.048 0.071 0.000 1.288 294 H CB 0.426 30.208 29.762 0.034 0.000 1.446 294 H HN 0.413 nan 8.280 nan 0.000 0.538 295 E N 1.824 122.129 120.200 0.175 0.000 2.343 295 E HA 0.143 4.495 4.350 0.002 0.000 0.269 295 E C 0.012 176.655 176.600 0.072 0.000 1.047 295 E CA -0.290 56.175 56.400 0.107 0.000 0.874 295 E CB 1.602 31.357 29.700 0.092 0.000 1.033 295 E HN 0.211 nan 8.360 nan 0.000 0.409 296 Q N 2.632 122.466 119.800 0.055 0.000 2.259 296 Q HA 0.351 4.692 4.340 0.002 0.000 0.249 296 Q C -1.197 174.824 176.000 0.035 0.000 0.914 296 Q CA -0.413 55.415 55.803 0.042 0.000 0.904 296 Q CB 0.720 29.480 28.738 0.037 0.000 1.213 296 Q HN 0.462 nan 8.270 nan 0.000 0.428 297 L N 2.534 123.774 121.223 0.028 0.000 2.322 297 L HA 0.346 4.687 4.340 0.002 0.000 0.269 297 L C 0.847 177.722 176.870 0.009 0.000 1.012 297 L CA -0.529 54.321 54.840 0.016 0.000 0.815 297 L CB 1.737 43.800 42.059 0.008 0.000 1.295 297 L HN 0.862 nan 8.230 nan 0.000 0.438 298 E N 0.682 120.883 120.200 0.002 0.000 2.400 298 E HA 0.030 4.381 4.350 0.002 0.000 0.195 298 E C -0.292 176.299 176.600 -0.016 0.000 1.012 298 E CA -0.068 56.329 56.400 -0.004 0.000 0.875 298 E CB 0.458 30.156 29.700 -0.003 0.000 0.859 298 E HN 0.644 nan 8.360 nan 0.000 0.498 299 Q N -0.485 119.303 119.800 -0.021 0.000 2.503 299 Q HA 0.484 4.826 4.340 0.002 0.000 0.268 299 Q C -1.135 174.839 176.000 -0.043 0.000 0.982 299 Q CA -0.958 54.822 55.803 -0.038 0.000 0.907 299 Q CB 1.176 29.891 28.738 -0.038 0.000 1.467 299 Q HN 0.088 nan 8.270 nan 0.000 0.394 300 G N 1.296 110.056 108.800 -0.066 0.000 2.384 300 G HA2 0.558 4.519 3.960 0.002 0.000 0.316 300 G HA3 0.558 4.519 3.960 0.002 0.000 0.316 300 G C -0.059 174.795 174.900 -0.076 0.000 1.160 300 G CA -0.353 44.706 45.100 -0.069 0.000 0.936 300 G HN 0.757 nan 8.290 nan 0.000 0.455 301 V N 0.758 120.633 119.914 -0.064 0.000 3.096 301 V HA 0.714 4.836 4.120 0.002 0.000 0.319 301 V C -2.475 173.578 176.094 -0.068 0.000 1.082 301 V CA -3.054 59.208 62.300 -0.064 0.000 1.022 301 V CB 1.774 33.562 31.823 -0.057 0.000 1.103 301 V HN 0.450 nan 8.190 nan 0.000 0.455 302 P HA 0.248 nan 4.420 nan 0.000 0.258 302 P C 0.910 178.171 177.300 -0.065 0.000 1.172 302 P CA 2.078 65.142 63.100 -0.061 0.000 0.762 302 P CB 0.277 31.945 31.700 -0.054 0.000 0.764 303 G N 2.591 111.356 108.800 -0.058 0.000 2.307 303 G HA2 -0.169 3.793 3.960 0.002 0.000 0.210 303 G HA3 -0.169 3.793 3.960 0.002 0.000 0.210 303 G C -0.157 174.709 174.900 -0.056 0.000 1.005 303 G CA -0.455 44.611 45.100 -0.057 0.000 0.634 303 G HN 0.488 nan 8.290 nan 0.000 0.496 304 D N 1.081 121.445 120.400 -0.061 0.000 2.390 304 D HA 0.375 5.016 4.640 0.002 0.000 0.249 304 D C 0.105 176.373 176.300 -0.053 0.000 1.144 304 D CA 0.149 54.112 54.000 -0.061 0.000 0.880 304 D CB 0.874 41.639 40.800 -0.059 0.000 1.182 304 D HN 0.270 nan 8.370 nan 0.000 0.451 305 N N 1.238 119.898 118.700 -0.066 0.000 2.485 305 N HA 0.307 5.048 4.740 0.002 0.000 0.243 305 N C -0.850 174.632 175.510 -0.046 0.000 0.987 305 N CA -0.512 52.510 53.050 -0.046 0.000 0.940 305 N CB 0.743 39.192 38.487 -0.063 0.000 1.122 305 N HN 0.177 nan 8.380 nan 0.000 0.509 306 V N 0.256 120.180 119.914 0.016 0.000 2.919 306 V HA 0.962 5.084 4.120 0.002 0.000 0.316 306 V C 0.463 176.659 176.094 0.169 0.000 1.077 306 V CA -0.933 61.400 62.300 0.056 0.000 0.977 306 V CB 1.561 33.414 31.823 0.050 0.000 1.039 306 V HN 0.440 nan 8.190 nan 0.000 0.441 307 G N 2.228 111.122 108.800 0.157 0.000 2.415 307 G HA2 0.774 4.735 3.960 0.002 0.000 0.327 307 G HA3 0.774 4.735 3.960 0.002 0.000 0.327 307 G C -1.236 173.833 174.900 0.282 0.000 1.182 307 G CA -0.580 44.624 45.100 0.174 0.000 0.924 307 G HN 1.282 nan 8.290 nan 0.000 0.470 308 F N -0.260 119.718 119.950 0.047 0.000 2.599 308 F HA 0.590 5.117 4.527 0.000 0.000 0.311 308 F C -0.759 175.078 175.800 0.061 0.000 1.076 308 F CA -2.024 56.004 58.000 0.046 0.000 0.937 308 F CB 1.716 40.744 39.000 0.046 0.000 1.282 308 F HN 0.429 nan 8.300 nan 0.000 0.460 309 N N 1.684 120.464 118.700 0.134 0.000 2.419 309 N HA 0.655 5.397 4.740 0.002 0.000 0.277 309 N C -1.480 174.086 175.510 0.094 0.000 1.006 309 N CA -0.603 52.470 53.050 0.038 0.000 0.923 309 N CB 1.829 40.340 38.487 0.040 0.000 1.140 309 N HN 0.750 nan 8.380 nan 0.000 0.488 310 V N 0.446 120.383 119.914 0.040 0.000 2.914 310 V HA 0.653 4.774 4.120 0.002 0.000 0.314 310 V C -0.814 175.301 176.094 0.035 0.000 1.084 310 V CA -0.980 61.375 62.300 0.092 0.000 0.963 310 V CB 1.927 33.852 31.823 0.170 0.000 1.025 310 V HN 0.478 nan 8.190 nan 0.000 0.432 311 K N 1.424 121.852 120.400 0.048 0.000 2.166 311 K HA 0.513 4.835 4.320 0.002 0.000 0.245 311 K C -0.289 176.321 176.600 0.018 0.000 0.967 311 K CA -0.725 55.575 56.287 0.022 0.000 0.863 311 K CB 0.949 33.465 32.500 0.026 0.000 1.107 311 K HN 0.904 nan 8.250 nan 0.000 0.436 312 N N -0.011 118.690 118.700 0.001 0.000 2.696 312 N HA -0.155 4.586 4.740 0.002 0.000 0.256 312 N C -1.352 174.149 175.510 -0.015 0.000 1.031 312 N CA 0.535 53.583 53.050 -0.004 0.000 0.730 312 N CB -0.927 37.565 38.487 0.008 0.000 0.894 312 N HN 0.280 nan 8.380 nan 0.000 0.544 313 V N 0.410 120.299 119.914 -0.042 0.000 2.674 313 V HA 0.165 4.286 4.120 0.002 0.000 0.279 313 V C 0.233 176.266 176.094 -0.101 0.000 1.051 313 V CA -0.877 61.372 62.300 -0.085 0.000 0.912 313 V CB 1.697 33.437 31.823 -0.138 0.000 1.044 313 V HN 0.431 nan 8.190 nan 0.000 0.464 314 S N 2.756 118.404 115.700 -0.086 0.000 2.572 314 S HA 0.280 4.752 4.470 0.002 0.000 0.279 314 S C 1.547 176.076 174.600 -0.120 0.000 1.341 314 S CA -0.039 58.111 58.200 -0.083 0.000 1.043 314 S CB 1.614 64.776 63.200 -0.064 0.000 0.887 314 S HN 1.295 nan 8.310 nan 0.000 0.516 315 V N 0.563 120.409 119.914 -0.114 0.000 2.568 315 V HA -0.184 3.937 4.120 0.002 0.000 0.253 315 V C 2.366 178.380 176.094 -0.135 0.000 1.072 315 V CA 1.985 64.201 62.300 -0.140 0.000 1.084 315 V CB -1.318 30.438 31.823 -0.112 0.000 0.676 315 V HN 0.989 nan 8.190 nan 0.000 0.469 316 K N 1.372 121.711 120.400 -0.102 0.000 2.209 316 K HA -0.198 4.124 4.320 0.002 0.000 0.204 316 K C 2.078 178.623 176.600 -0.091 0.000 1.048 316 K CA 1.718 57.953 56.287 -0.086 0.000 0.940 316 K CB -0.104 32.358 32.500 -0.063 0.000 0.729 316 K HN 0.882 nan 8.250 nan 0.000 0.451 317 E N 0.645 120.779 120.200 -0.110 0.000 2.489 317 E HA 0.041 4.393 4.350 0.002 0.000 0.193 317 E C 0.403 176.916 176.600 -0.145 0.000 1.057 317 E CA -0.005 56.331 56.400 -0.107 0.000 0.866 317 E CB -0.206 29.439 29.700 -0.092 0.000 0.916 317 E HN 0.371 nan 8.360 nan 0.000 0.500 318 I N -1.499 118.954 120.570 -0.195 0.000 2.722 318 I HA 0.598 4.769 4.170 0.002 0.000 0.295 318 I C -0.835 175.181 176.117 -0.168 0.000 1.161 318 I CA -1.516 59.646 61.300 -0.230 0.000 1.032 318 I CB 2.241 39.933 38.000 -0.514 0.000 1.244 318 I HN -0.064 nan 8.210 nan 0.000 0.421 319 R N 3.072 123.511 120.500 -0.101 0.000 2.795 319 R HA 0.552 4.894 4.340 0.002 0.000 0.268 319 R C -0.925 175.353 176.300 -0.036 0.000 1.041 319 R CA -1.142 54.909 56.100 -0.081 0.000 0.927 319 R CB 1.344 31.607 30.300 -0.062 0.000 1.235 319 R HN 0.781 nan 8.270 nan 0.000 0.463 320 R N -0.201 120.274 120.500 -0.042 0.000 2.638 320 R HA 0.140 4.481 4.340 0.002 0.000 0.268 320 R C 0.513 176.831 176.300 0.031 0.000 1.006 320 R CA 2.280 58.374 56.100 -0.009 0.000 1.088 320 R CB 0.004 30.284 30.300 -0.032 0.000 0.950 320 R HN 0.944 nan 8.270 nan 0.000 0.419 321 G N 2.553 111.402 108.800 0.081 0.000 2.284 321 G HA2 -0.302 3.659 3.960 0.002 0.000 0.230 321 G HA3 -0.302 3.659 3.960 0.002 0.000 0.230 321 G C -0.029 174.976 174.900 0.175 0.000 1.021 321 G CA 0.193 45.368 45.100 0.125 0.000 0.619 321 G HN 0.711 nan 8.290 nan 0.000 0.510 322 N N -0.129 118.642 118.700 0.118 0.000 2.444 322 N HA 0.437 5.178 4.740 0.002 0.000 0.255 322 N C -0.437 175.141 175.510 0.114 0.000 1.255 322 N CA 0.173 53.298 53.050 0.125 0.000 0.933 322 N CB 1.473 40.040 38.487 0.132 0.000 1.143 322 N HN 0.114 nan 8.380 nan 0.000 0.453 323 V N 1.363 121.311 119.914 0.057 0.000 2.448 323 V HA 0.209 4.330 4.120 0.002 0.000 0.295 323 V C -0.093 175.962 176.094 -0.065 0.000 1.025 323 V CA -0.828 61.432 62.300 -0.066 0.000 0.859 323 V CB 1.330 33.020 31.823 -0.222 0.000 0.988 323 V HN 0.779 nan 8.190 nan 0.000 0.431 324 C N 4.761 123.999 119.300 -0.103 0.000 2.388 324 C HA 0.936 5.398 4.460 0.002 0.000 0.362 324 C C 0.735 175.532 174.990 -0.322 0.000 1.266 324 C CA 0.467 59.284 59.018 -0.334 0.000 2.028 324 C CB -0.347 27.225 27.740 -0.279 0.000 2.440 324 C HN 1.121 nan 8.230 nan 0.000 0.547 325 G N 3.632 112.216 108.800 -0.360 0.000 2.687 325 G HA2 0.416 4.377 3.960 0.002 0.000 0.291 325 G HA3 0.416 4.377 3.960 0.002 0.000 0.291 325 G C -1.800 172.952 174.900 -0.248 0.000 1.420 325 G CA -0.214 44.719 45.100 -0.279 0.000 0.796 325 G HN 0.694 nan 8.290 nan 0.000 0.485 326 D N 0.211 120.503 120.400 -0.181 0.000 2.312 326 D HA 0.427 5.069 4.640 0.002 0.000 0.252 326 D C 1.297 177.532 176.300 -0.108 0.000 1.150 326 D CA 0.230 54.148 54.000 -0.136 0.000 0.870 326 D CB 1.716 42.457 40.800 -0.099 0.000 1.153 326 D HN 0.412 nan 8.370 nan 0.000 0.457 327 A N 4.633 127.396 122.820 -0.094 0.000 2.168 327 A HA -0.099 4.223 4.320 0.002 0.000 0.215 327 A C 1.306 178.863 177.584 -0.044 0.000 1.152 327 A CA 0.768 52.766 52.037 -0.065 0.000 0.716 327 A CB -0.094 18.876 19.000 -0.049 0.000 0.794 327 A HN 0.595 nan 8.150 nan 0.000 0.465 328 K N -0.989 119.384 120.400 -0.044 0.000 2.758 328 K HA 0.219 4.540 4.320 0.002 0.000 0.208 328 K C -0.617 175.967 176.600 -0.027 0.000 1.091 328 K CA -0.340 55.929 56.287 -0.030 0.000 1.059 328 K CB -0.133 32.352 32.500 -0.027 0.000 0.801 328 K HN 0.109 nan 8.250 nan 0.000 0.470 329 N N 1.915 120.598 118.700 -0.029 0.000 3.153 329 N HA 0.020 4.762 4.740 0.002 0.000 0.208 329 N C -1.590 173.916 175.510 -0.007 0.000 1.462 329 N CA -0.109 52.931 53.050 -0.017 0.000 0.754 329 N CB 0.291 38.766 38.487 -0.021 0.000 1.558 329 N HN 0.371 nan 8.380 nan 0.000 0.605 330 D N 1.208 121.609 120.400 0.001 0.000 2.904 330 D HA -0.123 4.519 4.640 0.002 0.000 0.231 330 D C -2.243 174.038 176.300 -0.031 0.000 1.185 330 D CA 0.285 54.292 54.000 0.012 0.000 0.783 330 D CB 0.045 40.891 40.800 0.076 0.000 0.961 330 D HN 0.403 nan 8.370 nan 0.000 0.409 331 P HA 0.166 nan 4.420 nan 0.000 0.268 331 P C -2.387 174.850 177.300 -0.104 0.000 1.205 331 P CA -0.908 62.140 63.100 -0.087 0.000 0.771 331 P CB 0.304 31.965 31.700 -0.065 0.000 0.858 332 P HA 0.197 nan 4.420 nan 0.000 0.272 332 P C -0.502 176.745 177.300 -0.088 0.000 1.223 332 P CA 0.239 63.243 63.100 -0.160 0.000 0.784 332 P CB 0.907 32.485 31.700 -0.204 0.000 0.923 333 K N 0.480 120.839 120.400 -0.068 0.000 2.512 333 K HA 0.602 4.924 4.320 0.002 0.000 0.263 333 K C 0.358 176.951 176.600 -0.012 0.000 0.966 333 K CA -0.879 55.391 56.287 -0.027 0.000 0.851 333 K CB 1.975 34.467 32.500 -0.014 0.000 1.395 333 K HN 0.504 nan 8.250 nan 0.000 0.440 334 G N -0.030 108.775 108.800 0.008 0.000 2.621 334 G HA2 0.428 4.389 3.960 0.002 0.000 0.271 334 G HA3 0.428 4.389 3.960 0.002 0.000 0.271 334 G C -0.317 174.604 174.900 0.034 0.000 1.236 334 G CA -0.382 44.732 45.100 0.023 0.000 0.958 334 G HN 0.778 nan 8.290 nan 0.000 0.512 335 C N -3.005 116.329 119.300 0.057 0.000 3.090 335 C HA 0.825 5.286 4.460 0.002 0.000 0.305 335 C C 1.263 176.300 174.990 0.078 0.000 1.292 335 C CA -0.043 59.023 59.018 0.080 0.000 1.482 335 C CB 1.370 29.187 27.740 0.129 0.000 1.897 335 C HN 1.064 nan 8.230 nan 0.000 0.469 336 A N 1.530 124.390 122.820 0.067 0.000 2.030 336 A HA 0.577 4.899 4.320 0.002 0.000 0.215 336 A C 0.958 178.566 177.584 0.040 0.000 1.164 336 A CA 1.204 53.267 52.037 0.044 0.000 0.697 336 A CB -0.500 18.519 19.000 0.031 0.000 0.827 336 A HN 2.212 nan 8.150 nan 0.000 0.457 337 S N -2.195 113.548 115.700 0.073 0.000 2.645 337 S HA 0.592 5.063 4.470 0.002 0.000 0.268 337 S C -0.995 173.697 174.600 0.153 0.000 1.110 337 S CA -0.425 57.791 58.200 0.026 0.000 0.823 337 S CB 0.372 63.550 63.200 -0.038 0.000 1.091 337 S HN 1.337 nan 8.310 nan 0.000 0.466 338 F N -0.715 119.271 119.950 0.061 0.000 2.628 338 F HA 0.802 5.330 4.527 0.002 0.000 0.309 338 F C -1.463 174.423 175.800 0.143 0.000 1.108 338 F CA -0.985 57.058 58.000 0.071 0.000 0.971 338 F CB 1.047 40.063 39.000 0.026 0.000 1.279 338 F HN 0.520 nan 8.300 nan 0.000 0.441 339 N N 1.937 120.826 118.700 0.315 0.000 2.400 339 N HA 0.773 5.514 4.740 0.002 0.000 0.288 339 N C -1.111 174.615 175.510 0.360 0.000 1.024 339 N CA -0.498 52.702 53.050 0.249 0.000 0.894 339 N CB 1.980 40.548 38.487 0.135 0.000 1.173 339 N HN 1.051 nan 8.380 nan 0.000 0.487 340 A N 0.869 123.940 122.820 0.419 0.000 2.539 340 A HA 0.645 4.966 4.320 0.002 0.000 0.296 340 A C -0.515 177.234 177.584 0.275 0.000 1.073 340 A CA -0.666 51.602 52.037 0.385 0.000 0.700 340 A CB 0.982 20.330 19.000 0.581 0.000 1.296 340 A HN 0.407 nan 8.150 nan 0.000 0.405 341 T N 1.561 116.193 114.554 0.130 0.000 2.761 341 T HA 0.476 4.827 4.350 0.002 0.000 0.296 341 T C -0.207 174.514 174.700 0.035 0.000 0.934 341 T CA 0.041 62.177 62.100 0.061 0.000 1.091 341 T CB 0.367 69.227 68.868 -0.013 0.000 0.896 341 T HN 0.508 nan 8.240 nan 0.000 0.515 342 V N 5.395 125.367 119.914 0.097 0.000 2.459 342 V HA 0.443 4.564 4.120 0.002 0.000 0.295 342 V C -0.287 175.852 176.094 0.075 0.000 1.029 342 V CA -0.987 61.378 62.300 0.109 0.000 0.874 342 V CB 1.618 33.623 31.823 0.304 0.000 0.985 342 V HN 0.696 nan 8.190 nan 0.000 0.438 343 I N 5.151 125.738 120.570 0.028 0.000 2.339 343 I HA 0.360 4.531 4.170 0.002 0.000 0.290 343 I C 0.022 176.185 176.117 0.077 0.000 0.994 343 I CA -0.642 60.678 61.300 0.034 0.000 1.191 343 I CB 1.648 39.644 38.000 -0.006 0.000 1.343 343 I HN 0.260 nan 8.210 nan 0.000 0.458 344 V N 7.277 127.255 119.914 0.107 0.000 2.432 344 V HA 0.310 4.431 4.120 0.002 0.000 0.271 344 V C 0.679 176.857 176.094 0.139 0.000 1.046 344 V CA -0.493 61.897 62.300 0.151 0.000 0.945 344 V CB 1.086 33.020 31.823 0.184 0.000 0.992 344 V HN 0.459 nan 8.190 nan 0.000 0.471 345 L N 3.522 124.835 121.223 0.150 0.000 2.454 345 L HA 0.438 4.779 4.340 0.002 0.000 0.256 345 L C 0.559 177.557 176.870 0.213 0.000 1.136 345 L CA -0.846 54.077 54.840 0.138 0.000 0.804 345 L CB 0.430 42.550 42.059 0.102 0.000 1.181 345 L HN 0.531 nan 8.230 nan 0.000 0.469 346 N N 1.518 120.304 118.700 0.145 0.000 2.452 346 N HA 0.120 4.861 4.740 0.002 0.000 0.266 346 N C -0.674 174.954 175.510 0.196 0.000 1.209 346 N CA 0.192 53.315 53.050 0.122 0.000 0.929 346 N CB -0.068 38.461 38.487 0.070 0.000 1.063 346 N HN 0.555 nan 8.380 nan 0.000 0.472 347 H N -0.028 119.058 119.070 0.027 0.000 3.064 347 H HA 0.317 4.875 4.556 0.002 0.000 0.352 347 H C -3.130 172.205 175.328 0.012 0.000 1.260 347 H CA -1.512 54.552 56.048 0.026 0.000 1.160 347 H CB 1.154 30.939 29.762 0.038 0.000 1.879 347 H HN 0.239 nan 8.280 nan 0.000 0.544 348 P HA 0.303 nan 4.420 nan 0.000 0.235 348 P C 0.080 177.314 177.300 -0.111 0.000 1.765 348 P CA 0.588 63.647 63.100 -0.069 0.000 1.034 348 P CB -0.418 31.288 31.700 0.010 0.000 1.984 349 G N 0.739 109.327 108.800 -0.354 0.000 2.441 349 G HA2 0.367 4.328 3.960 0.002 0.000 0.294 349 G HA3 0.367 4.328 3.960 0.002 0.000 0.294 349 G C -2.128 172.570 174.900 -0.336 0.000 1.393 349 G CA -0.581 44.367 45.100 -0.253 0.000 0.796 349 G HN 0.214 nan 8.290 nan 0.000 0.494 350 Q N -0.400 119.294 119.800 -0.176 0.000 2.331 350 Q HA 0.474 4.815 4.340 0.002 0.000 0.272 350 Q C -1.012 174.882 176.000 -0.177 0.000 1.062 350 Q CA -0.692 55.039 55.803 -0.121 0.000 0.806 350 Q CB 3.097 31.776 28.738 -0.099 0.000 1.312 350 Q HN 0.526 nan 8.270 nan 0.000 0.431 351 I N 1.540 122.011 120.570 -0.164 0.000 2.331 351 I HA 0.318 4.489 4.170 0.002 0.000 0.292 351 I C -0.092 175.938 176.117 -0.145 0.000 0.998 351 I CA -0.135 60.941 61.300 -0.373 0.000 1.267 351 I CB 1.440 39.178 38.000 -0.435 0.000 1.386 351 I HN 0.409 nan 8.210 nan 0.000 0.476 352 S N 3.965 119.567 115.700 -0.163 0.000 2.600 352 S HA 0.685 5.156 4.470 0.002 0.000 0.300 352 S C -0.053 174.556 174.600 0.014 0.000 1.087 352 S CA -0.797 57.396 58.200 -0.011 0.000 0.965 352 S CB 1.918 65.117 63.200 -0.001 0.000 1.089 352 S HN 0.732 nan 8.310 nan 0.000 0.496 353 A N 0.543 123.399 122.820 0.061 0.000 2.561 353 A HA 0.486 4.808 4.320 0.002 0.000 0.234 353 A C 1.484 179.112 177.584 0.073 0.000 1.055 353 A CA 0.701 52.786 52.037 0.081 0.000 0.756 353 A CB -1.077 17.959 19.000 0.060 0.000 0.986 353 A HN 1.956 nan 8.150 nan 0.000 0.505 354 G N 0.091 108.949 108.800 0.096 0.000 2.259 354 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 354 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 354 G C 0.256 175.221 174.900 0.109 0.000 1.001 354 G CA 0.295 45.442 45.100 0.078 0.000 0.627 354 G HN 1.663 nan 8.290 nan 0.000 0.501 355 Y N 2.240 122.501 120.300 -0.065 0.000 2.810 355 Y HA 0.426 4.977 4.550 0.002 0.000 0.332 355 Y C 0.752 176.651 175.900 -0.002 0.000 1.243 355 Y CA 0.562 58.567 58.100 -0.159 0.000 1.537 355 Y CB 1.017 39.176 38.460 -0.501 0.000 1.265 355 Y HN 0.238 nan 8.280 nan 0.000 0.572 356 S N 8.372 123.893 115.700 -0.298 0.000 2.235 356 S HA 0.365 4.836 4.470 0.002 0.000 0.152 356 S C -2.743 171.680 174.600 -0.296 0.000 1.649 356 S CA -1.160 56.934 58.200 -0.177 0.000 1.277 356 S CB -0.256 62.908 63.200 -0.060 0.000 1.299 356 S HN 0.647 nan 8.310 nan 0.000 0.388 357 P HA 0.339 nan 4.420 nan 0.000 0.278 357 P C -0.273 176.942 177.300 -0.142 0.000 1.266 357 P CA -0.465 62.434 63.100 -0.335 0.000 0.807 357 P CB 0.798 32.231 31.700 -0.446 0.000 1.094 358 V N 1.229 121.059 119.914 -0.139 0.000 2.637 358 V HA 0.033 4.154 4.120 0.002 0.000 0.296 358 V C 0.614 176.621 176.094 -0.145 0.000 1.046 358 V CA 0.249 62.426 62.300 -0.205 0.000 1.066 358 V CB 0.190 31.817 31.823 -0.326 0.000 0.968 358 V HN 0.333 nan 8.190 nan 0.000 0.483 359 L N 4.695 125.805 121.223 -0.188 0.000 2.346 359 L HA 0.522 4.863 4.340 0.002 0.000 0.276 359 L C -0.133 176.653 176.870 -0.139 0.000 1.006 359 L CA 0.063 54.822 54.840 -0.135 0.000 0.817 359 L CB 1.820 43.704 42.059 -0.291 0.000 1.272 359 L HN 0.567 nan 8.230 nan 0.000 0.421 360 D N 2.138 122.526 120.400 -0.020 0.000 2.349 360 D HA 0.287 4.928 4.640 0.002 0.000 0.232 360 D C -1.143 175.143 176.300 -0.022 0.000 1.071 360 D CA -0.012 53.989 54.000 0.001 0.000 0.832 360 D CB 1.884 42.730 40.800 0.077 0.000 1.086 360 D HN 0.391 nan 8.370 nan 0.000 0.504 361 C N 6.140 125.342 119.300 -0.164 0.000 2.397 361 C HA 0.295 4.756 4.460 0.002 0.000 0.325 361 C C 0.980 175.676 174.990 -0.489 0.000 1.201 361 C CA -0.255 58.629 59.018 -0.223 0.000 1.377 361 C CB -0.516 27.036 27.740 -0.313 0.000 2.038 361 C HN 0.992 nan 8.230 nan 0.000 0.457 362 H N 2.581 121.654 119.070 0.005 0.000 1.452 362 H HA -0.305 4.253 4.556 0.003 0.000 0.090 362 H C 0.773 176.104 175.328 0.005 0.000 0.988 362 H CA 2.046 58.093 56.048 -0.002 0.000 1.901 362 H CB -1.896 27.855 29.762 -0.018 0.000 2.257 362 H HN 0.756 nan 8.280 nan 0.000 0.961 363 T N -0.482 114.211 114.554 0.231 0.000 3.163 363 T HA 0.701 5.052 4.350 0.002 0.000 0.252 363 T C 0.768 175.474 174.700 0.011 0.000 1.056 363 T CA 0.220 62.387 62.100 0.111 0.000 0.947 363 T CB -0.174 68.783 68.868 0.148 0.000 1.016 363 T HN 0.831 nan 8.240 nan 0.000 0.554 364 A N 1.314 124.005 122.820 -0.216 0.000 2.310 364 A HA 0.527 4.848 4.320 0.002 0.000 0.299 364 A C -0.328 177.218 177.584 -0.063 0.000 1.147 364 A CA -0.696 51.242 52.037 -0.166 0.000 0.818 364 A CB 0.351 19.156 19.000 -0.325 0.000 1.096 364 A HN 0.655 nan 8.150 nan 0.000 0.495 365 H N 2.763 121.769 119.070 -0.107 0.000 2.716 365 H HA 0.533 5.090 4.556 0.002 0.000 0.260 365 H C -1.686 173.603 175.328 -0.065 0.000 1.280 365 H CA -0.160 55.841 56.048 -0.078 0.000 1.506 365 H CB 0.205 29.936 29.762 -0.052 0.000 1.514 365 H HN 0.571 nan 8.280 nan 0.000 0.502 366 I N 2.650 123.089 120.570 -0.218 0.000 2.582 366 I HA 0.364 4.536 4.170 0.002 0.000 0.292 366 I C 0.044 176.050 176.117 -0.184 0.000 1.066 366 I CA -1.035 60.164 61.300 -0.167 0.000 1.053 366 I CB 2.091 40.036 38.000 -0.091 0.000 1.241 366 I HN 0.488 nan 8.210 nan 0.000 0.421 367 A N 4.715 127.450 122.820 -0.142 0.000 2.409 367 A HA 0.524 4.845 4.320 0.002 0.000 0.267 367 A C -0.563 176.984 177.584 -0.062 0.000 1.127 367 A CA -0.064 51.906 52.037 -0.112 0.000 0.795 367 A CB -0.062 18.882 19.000 -0.093 0.000 1.061 367 A HN 0.787 nan 8.150 nan 0.000 0.502 368 C N 2.257 121.540 119.300 -0.027 0.000 2.498 368 C HA 0.621 5.083 4.460 0.002 0.000 0.316 368 C C 0.560 175.614 174.990 0.106 0.000 1.209 368 C CA -0.723 58.307 59.018 0.020 0.000 1.518 368 C CB 1.185 28.921 27.740 -0.007 0.000 2.147 368 C HN 1.024 nan 8.230 nan 0.000 0.483 369 R N 1.382 121.911 120.500 0.047 0.000 2.390 369 R HA 0.333 4.674 4.340 0.002 0.000 0.291 369 R C -1.058 175.242 176.300 -0.001 0.000 1.070 369 R CA -0.281 55.859 56.100 0.068 0.000 1.014 369 R CB 0.308 30.614 30.300 0.010 0.000 1.007 369 R HN 0.615 nan 8.270 nan 0.000 0.466 370 F N 4.431 124.261 119.950 -0.200 0.000 2.652 370 F HA 0.029 4.558 4.527 0.002 0.000 0.352 370 F C 1.164 176.816 175.800 -0.245 0.000 1.259 370 F CA -0.105 57.661 58.000 -0.390 0.000 1.249 370 F CB 0.130 39.040 39.000 -0.149 0.000 1.628 370 F HN 0.732 nan 8.300 nan 0.000 0.654 371 D N 1.386 121.691 120.400 -0.158 0.000 2.104 371 D HA -0.141 4.500 4.640 0.002 0.000 0.194 371 D C 0.174 176.442 176.300 -0.053 0.000 0.994 371 D CA 1.636 55.584 54.000 -0.087 0.000 0.830 371 D CB 0.358 41.089 40.800 -0.115 0.000 0.959 371 D HN 0.507 nan 8.370 nan 0.000 0.452 372 E N -0.899 119.250 120.200 -0.086 0.000 2.343 372 E HA 0.305 4.656 4.350 0.002 0.000 0.278 372 E C -0.974 175.613 176.600 -0.020 0.000 0.910 372 E CA -0.573 55.817 56.400 -0.018 0.000 0.757 372 E CB 2.193 31.899 29.700 0.010 0.000 1.218 372 E HN -0.004 nan 8.360 nan 0.000 0.435 373 L N 4.765 126.015 121.223 0.045 0.000 2.315 373 L HA 0.262 4.604 4.340 0.002 0.000 0.278 373 L C 1.203 178.093 176.870 0.033 0.000 1.088 373 L CA -0.115 54.747 54.840 0.037 0.000 0.899 373 L CB 0.066 42.160 42.059 0.058 0.000 1.277 373 L HN 0.566 nan 8.230 nan 0.000 0.431 374 L N 1.809 123.018 121.223 -0.023 0.000 2.005 374 L HA -0.044 4.297 4.340 0.002 0.000 0.207 374 L C 0.545 177.268 176.870 -0.245 0.000 1.072 374 L CA 1.398 56.167 54.840 -0.119 0.000 0.744 374 L CB -0.061 41.954 42.059 -0.074 0.000 0.895 374 L HN 0.653 nan 8.230 nan 0.000 0.433 375 E N -1.048 119.071 120.200 -0.134 0.000 2.413 375 E HA 0.412 4.763 4.350 0.002 0.000 0.277 375 E C -1.181 175.373 176.600 -0.076 0.000 0.958 375 E CA -0.880 55.443 56.400 -0.127 0.000 0.779 375 E CB 2.205 31.839 29.700 -0.109 0.000 1.278 375 E HN -0.098 nan 8.360 nan 0.000 0.456 376 K N 1.523 121.876 120.400 -0.078 0.000 2.244 376 K HA 0.372 4.694 4.320 0.002 0.000 0.260 376 K C -1.085 175.484 176.600 -0.051 0.000 0.951 376 K CA -0.495 55.753 56.287 -0.065 0.000 0.826 376 K CB 0.935 33.380 32.500 -0.092 0.000 1.108 376 K HN 0.490 nan 8.250 nan 0.000 0.433 377 N N 2.386 121.065 118.700 -0.035 0.000 2.328 377 N HA 0.077 4.819 4.740 0.002 0.000 0.299 377 N C -1.478 174.019 175.510 -0.021 0.000 1.179 377 N CA -0.747 52.287 53.050 -0.026 0.000 0.793 377 N CB 1.742 40.218 38.487 -0.018 0.000 1.366 377 N HN 0.672 nan 8.380 nan 0.000 0.493 378 D N 0.520 120.910 120.400 -0.017 0.000 2.401 378 D HA 0.018 4.660 4.640 0.002 0.000 0.254 378 D C 1.331 177.628 176.300 -0.004 0.000 1.192 378 D CA -0.045 53.947 54.000 -0.013 0.000 0.885 378 D CB 0.998 41.792 40.800 -0.011 0.000 1.147 378 D HN 0.403 nan 8.370 nan 0.000 0.478 379 R N 3.500 123.999 120.500 -0.003 0.000 2.080 379 R HA -0.187 4.155 4.340 0.002 0.000 0.236 379 R C 1.833 178.159 176.300 0.044 0.000 1.137 379 R CA 1.490 57.598 56.100 0.013 0.000 0.943 379 R CB 0.096 30.403 30.300 0.010 0.000 0.846 379 R HN 0.526 nan 8.270 nan 0.000 0.431 380 R N -0.314 120.209 120.500 0.037 0.000 2.066 380 R HA -0.074 4.267 4.340 0.002 0.000 0.232 380 R C 2.552 178.896 176.300 0.072 0.000 1.131 380 R CA 1.818 57.966 56.100 0.080 0.000 0.955 380 R CB -0.202 30.095 30.300 -0.006 0.000 0.851 380 R HN 0.369 nan 8.270 nan 0.000 0.432 381 S N -1.280 114.439 115.700 0.032 0.000 2.439 381 S HA 0.096 4.567 4.470 0.002 0.000 0.224 381 S C 1.588 176.197 174.600 0.014 0.000 1.029 381 S CA 0.697 58.911 58.200 0.023 0.000 0.946 381 S CB 0.661 63.868 63.200 0.012 0.000 0.797 381 S HN 0.512 nan 8.310 nan 0.000 0.504 382 G N 1.316 110.121 108.800 0.008 0.000 2.175 382 G HA2 -0.289 3.672 3.960 0.002 0.000 0.244 382 G HA3 -0.289 3.672 3.960 0.002 0.000 0.244 382 G C 0.008 174.905 174.900 -0.006 0.000 0.982 382 G CA 0.237 45.336 45.100 -0.001 0.000 0.641 382 G HN 0.786 nan 8.290 nan 0.000 0.527 383 K N 1.216 121.613 120.400 -0.005 0.000 2.484 383 K HA 0.221 4.542 4.320 0.002 0.000 0.280 383 K C 0.746 177.336 176.600 -0.016 0.000 1.013 383 K CA -0.066 56.216 56.287 -0.009 0.000 1.029 383 K CB 0.248 32.744 32.500 -0.007 0.000 0.902 383 K HN 0.266 nan 8.250 nan 0.000 0.481 384 K N 5.124 125.512 120.400 -0.020 0.000 2.412 384 K HA 0.003 4.324 4.320 0.002 0.000 0.284 384 K C 0.610 177.191 176.600 -0.031 0.000 1.046 384 K CA -0.037 56.232 56.287 -0.031 0.000 0.999 384 K CB 0.404 32.882 32.500 -0.037 0.000 0.941 384 K HN 0.645 nan 8.250 nan 0.000 0.474 385 L N 3.298 124.499 121.223 -0.037 0.000 2.298 385 L HA 0.084 4.425 4.340 0.002 0.000 0.209 385 L C 0.451 177.297 176.870 -0.041 0.000 1.084 385 L CA 0.409 55.228 54.840 -0.036 0.000 0.816 385 L CB -0.076 41.959 42.059 -0.039 0.000 0.967 385 L HN 0.740 nan 8.230 nan 0.000 0.460 386 E N -1.453 118.714 120.200 -0.054 0.000 2.388 386 E HA 0.236 4.587 4.350 0.002 0.000 0.280 386 E C -1.727 174.821 176.600 -0.086 0.000 1.019 386 E CA -0.851 55.515 56.400 -0.056 0.000 0.806 386 E CB 1.456 31.125 29.700 -0.052 0.000 1.246 386 E HN -0.165 nan 8.360 nan 0.000 0.443 387 D N 1.611 121.960 120.400 -0.085 0.000 2.210 387 D HA 0.202 4.843 4.640 0.002 0.000 0.249 387 D C -0.584 175.635 176.300 -0.135 0.000 1.078 387 D CA -0.048 53.835 54.000 -0.196 0.000 0.875 387 D CB 0.591 41.313 40.800 -0.129 0.000 1.175 387 D HN 0.643 nan 8.370 nan 0.000 0.440 388 H N -0.865 118.193 119.070 -0.019 0.000 2.591 388 H HA -0.129 4.428 4.556 0.002 0.000 0.325 388 H C -2.141 173.171 175.328 -0.027 0.000 1.096 388 H CA -0.226 55.811 56.048 -0.018 0.000 1.108 388 H CB -1.433 28.324 29.762 -0.009 0.000 1.590 388 H HN 0.242 nan 8.280 nan 0.000 0.399 389 P HA -0.034 nan 4.420 nan 0.000 0.269 389 P C 0.501 177.796 177.300 -0.009 0.000 1.215 389 P CA -0.214 62.850 63.100 -0.061 0.000 0.780 389 P CB 1.020 32.630 31.700 -0.149 0.000 0.898 390 K N 0.913 121.315 120.400 0.003 0.000 2.426 390 K HA 0.173 4.494 4.320 0.002 0.000 0.193 390 K C 0.572 177.340 176.600 0.280 0.000 1.028 390 K CA 0.498 56.878 56.287 0.156 0.000 1.047 390 K CB -0.536 32.111 32.500 0.245 0.000 0.821 390 K HN 0.640 nan 8.250 nan 0.000 0.513 391 F N -2.332 117.617 119.950 -0.002 0.000 2.799 391 F HA 0.458 4.986 4.527 0.002 0.000 0.316 391 F C -1.775 174.016 175.800 -0.014 0.000 1.155 391 F CA -1.614 56.372 58.000 -0.023 0.000 0.916 391 F CB 0.684 39.657 39.000 -0.044 0.000 1.294 391 F HN -0.305 nan 8.300 nan 0.000 0.447 392 L N 2.160 123.421 121.223 0.065 0.000 2.354 392 L HA 0.723 5.064 4.340 0.002 0.000 0.269 392 L C -0.755 176.191 176.870 0.126 0.000 1.005 392 L CA -0.918 53.918 54.840 -0.007 0.000 0.819 392 L CB 2.366 44.455 42.059 0.049 0.000 1.311 392 L HN 0.899 nan 8.230 nan 0.000 0.423 393 K N -0.065 120.383 120.400 0.080 0.000 2.433 393 K HA 0.612 4.933 4.320 0.002 0.000 0.252 393 K C -0.772 175.859 176.600 0.052 0.000 1.015 393 K CA -0.820 55.518 56.287 0.084 0.000 0.860 393 K CB 1.639 34.218 32.500 0.131 0.000 1.359 393 K HN 0.386 nan 8.250 nan 0.000 0.452 394 S N -0.192 115.517 115.700 0.016 0.000 2.558 394 S HA 0.248 4.719 4.470 0.002 0.000 0.291 394 S C 1.164 175.791 174.600 0.044 0.000 1.306 394 S CA 0.819 59.050 58.200 0.052 0.000 1.056 394 S CB 0.187 63.397 63.200 0.016 0.000 0.836 394 S HN 1.061 nan 8.310 nan 0.000 0.504 395 G N 2.376 111.209 108.800 0.054 0.000 2.268 395 G HA2 -0.221 3.740 3.960 0.002 0.000 0.240 395 G HA3 -0.221 3.740 3.960 0.002 0.000 0.240 395 G C -0.324 174.589 174.900 0.022 0.000 1.010 395 G CA 0.014 45.132 45.100 0.031 0.000 0.618 395 G HN 0.667 nan 8.290 nan 0.000 0.516 396 D N 1.455 121.869 120.400 0.024 0.000 2.414 396 D HA 0.566 5.207 4.640 0.002 0.000 0.242 396 D C 0.549 176.863 176.300 0.022 0.000 1.129 396 D CA 1.086 55.090 54.000 0.006 0.000 0.885 396 D CB 1.344 42.136 40.800 -0.013 0.000 1.198 396 D HN 0.850 nan 8.370 nan 0.000 0.437 397 A N 0.837 123.662 122.820 0.007 0.000 2.318 397 A HA 0.747 5.069 4.320 0.002 0.000 0.317 397 A C -0.690 176.900 177.584 0.009 0.000 1.159 397 A CA -0.454 51.591 52.037 0.013 0.000 0.799 397 A CB 1.178 20.180 19.000 0.003 0.000 1.194 397 A HN 0.571 nan 8.150 nan 0.000 0.479 398 A N 1.634 124.471 122.820 0.029 0.000 2.594 398 A HA 0.679 5.001 4.320 0.002 0.000 0.295 398 A C -1.491 176.118 177.584 0.042 0.000 1.071 398 A CA -0.518 51.532 52.037 0.023 0.000 0.685 398 A CB 1.079 20.094 19.000 0.025 0.000 1.285 398 A HN 1.583 nan 8.150 nan 0.000 0.405 399 L N 1.742 122.975 121.223 0.018 0.000 2.276 399 L HA 0.694 5.035 4.340 0.002 0.000 0.286 399 L C -0.883 175.995 176.870 0.012 0.000 1.061 399 L CA 0.063 54.921 54.840 0.031 0.000 0.807 399 L CB 1.136 43.199 42.059 0.006 0.000 1.177 399 L HN 0.471 nan 8.230 nan 0.000 0.429 400 V N 4.926 124.855 119.914 0.025 0.000 2.735 400 V HA 0.432 4.553 4.120 0.002 0.000 0.310 400 V C -0.406 175.561 176.094 -0.211 0.000 1.061 400 V CA -1.014 61.194 62.300 -0.154 0.000 0.913 400 V CB 1.927 33.515 31.823 -0.391 0.000 1.005 400 V HN 0.727 nan 8.190 nan 0.000 0.428 401 K N 3.466 123.686 120.400 -0.300 0.000 2.262 401 K HA 0.534 4.856 4.320 0.002 0.000 0.282 401 K C -1.563 174.726 176.600 -0.519 0.000 1.066 401 K CA -0.252 55.883 56.287 -0.253 0.000 0.901 401 K CB 0.515 32.931 32.500 -0.141 0.000 1.089 401 K HN 0.454 nan 8.250 nan 0.000 0.476 402 F N 3.126 122.739 119.950 -0.562 0.000 2.450 402 F HA 0.363 4.891 4.527 0.002 0.000 0.332 402 F C -0.230 175.180 175.800 -0.650 0.000 1.093 402 F CA -0.800 56.729 58.000 -0.785 0.000 1.003 402 F CB 1.942 40.041 39.000 -1.501 0.000 1.151 402 F HN 0.082 nan 8.300 nan 0.000 0.474 403 V N 4.872 124.647 119.914 -0.232 0.000 2.380 403 V HA 0.328 4.450 4.120 0.002 0.000 0.286 403 V C -2.223 173.823 176.094 -0.080 0.000 1.015 403 V CA -1.905 60.312 62.300 -0.137 0.000 0.834 403 V CB 1.423 33.196 31.823 -0.084 0.000 1.009 403 V HN 0.503 nan 8.190 nan 0.000 0.428 404 P HA 0.108 nan 4.420 nan 0.000 0.271 404 P C 0.817 178.114 177.300 -0.005 0.000 1.216 404 P CA 0.031 63.133 63.100 0.003 0.000 0.776 404 P CB 1.350 33.092 31.700 0.070 0.000 0.881 405 S N 2.246 117.938 115.700 -0.014 0.000 2.461 405 S HA 0.011 4.482 4.470 0.002 0.000 0.228 405 S C 0.621 175.216 174.600 -0.008 0.000 1.005 405 S CA 0.552 58.743 58.200 -0.014 0.000 0.942 405 S CB -0.255 62.931 63.200 -0.023 0.000 0.776 405 S HN 0.442 nan 8.310 nan 0.000 0.514 406 K N 0.992 121.389 120.400 -0.005 0.000 2.395 406 K HA 0.543 4.865 4.320 0.002 0.000 0.247 406 K C -3.224 173.383 176.600 0.011 0.000 0.973 406 K CA -2.659 53.629 56.287 0.001 0.000 0.828 406 K CB 1.090 33.588 32.500 -0.003 0.000 1.272 406 K HN -0.108 nan 8.250 nan 0.000 0.439 407 P HA -0.019 nan 4.420 nan 0.000 0.264 407 P C -1.018 176.299 177.300 0.028 0.000 1.183 407 P CA 0.532 63.646 63.100 0.023 0.000 0.763 407 P CB 0.391 32.104 31.700 0.020 0.000 0.807 408 M N 3.338 122.962 119.600 0.039 0.000 2.421 408 M HA 0.406 4.887 4.480 0.002 0.000 0.287 408 M C -1.720 174.605 176.300 0.041 0.000 1.183 408 M CA -0.755 54.568 55.300 0.040 0.000 0.916 408 M CB 1.730 34.354 32.600 0.040 0.000 1.701 408 M HN 0.350 nan 8.290 nan 0.000 0.470 409 C N 6.481 125.812 119.300 0.051 0.000 2.271 409 C HA 0.865 5.326 4.460 0.002 0.000 0.323 409 C C -0.664 174.350 174.990 0.040 0.000 1.245 409 C CA -0.233 58.800 59.018 0.027 0.000 1.548 409 C CB -0.468 27.274 27.740 0.003 0.000 2.214 409 C HN 0.717 nan 8.230 nan 0.000 0.477 410 V N 4.085 123.962 119.914 -0.062 0.000 3.141 410 V HA 0.824 4.945 4.120 0.002 0.000 0.312 410 V C -1.002 175.025 176.094 -0.111 0.000 1.157 410 V CA -0.468 61.752 62.300 -0.133 0.000 1.041 410 V CB 2.057 33.602 31.823 -0.465 0.000 1.071 410 V HN 0.738 nan 8.190 nan 0.000 0.441 411 E N 0.441 120.596 120.200 -0.075 0.000 2.392 411 E HA 0.716 5.067 4.350 0.002 0.000 0.269 411 E C -0.498 176.140 176.600 0.065 0.000 0.924 411 E CA -0.741 55.672 56.400 0.021 0.000 0.784 411 E CB 2.350 32.104 29.700 0.090 0.000 1.292 411 E HN 1.192 nan 8.360 nan 0.000 0.447 412 A N 1.051 123.938 122.820 0.112 0.000 2.440 412 A HA 0.133 4.454 4.320 0.002 0.000 0.251 412 A C 0.597 178.261 177.584 0.133 0.000 1.089 412 A CA -0.181 51.928 52.037 0.119 0.000 0.779 412 A CB -0.152 18.906 19.000 0.097 0.000 1.022 412 A HN 0.692 nan 8.150 nan 0.000 0.492 413 F N 2.872 122.827 119.950 0.009 0.000 2.161 413 F HA -0.245 4.284 4.527 0.003 0.000 0.300 413 F C 2.599 178.380 175.800 -0.032 0.000 1.089 413 F CA 2.561 60.554 58.000 -0.012 0.000 1.282 413 F CB -0.148 38.830 39.000 -0.035 0.000 1.010 413 F HN 0.630 nan 8.300 nan 0.000 0.485 414 S N -0.498 115.213 115.700 0.018 0.000 2.368 414 S HA -0.220 4.251 4.470 0.002 0.000 0.225 414 S C 1.800 176.277 174.600 -0.206 0.000 1.030 414 S CA 1.505 59.652 58.200 -0.088 0.000 0.999 414 S CB -0.720 62.474 63.200 -0.010 0.000 0.844 414 S HN 0.647 nan 8.310 nan 0.000 0.459 415 E N -0.012 120.071 120.200 -0.194 0.000 2.042 415 E HA 0.061 4.413 4.350 0.002 0.000 0.189 415 E C -0.336 175.894 176.600 -0.616 0.000 0.974 415 E CA 0.677 56.843 56.400 -0.390 0.000 0.806 415 E CB 0.013 29.523 29.700 -0.317 0.000 0.769 415 E HN 0.675 nan 8.360 nan 0.000 0.451 416 Y N -0.170 120.034 120.300 -0.161 0.000 2.705 416 Y HA 0.236 4.787 4.550 0.001 0.000 0.355 416 Y C -2.109 173.655 175.900 -0.227 0.000 1.039 416 Y CA -2.294 55.701 58.100 -0.174 0.000 1.233 416 Y CB 1.296 39.680 38.460 -0.125 0.000 1.103 416 Y HN 0.011 nan 8.280 nan 0.000 0.624 417 P HA -0.199 nan 4.420 nan 0.000 0.217 417 P C -1.332 175.905 177.300 -0.105 0.000 1.162 417 P CA 1.970 64.737 63.100 -0.556 0.000 0.901 417 P CB -0.611 30.688 31.700 -0.669 0.000 0.793 418 P HA -0.073 nan 4.420 nan 0.000 0.225 418 P C 0.632 177.983 177.300 0.085 0.000 1.148 418 P CA 1.194 64.316 63.100 0.035 0.000 0.779 418 P CB -0.263 31.439 31.700 0.004 0.000 0.780 419 L N -2.703 118.566 121.223 0.076 0.000 2.857 419 L HA 0.388 4.729 4.340 0.002 0.000 0.249 419 L C 1.671 178.608 176.870 0.112 0.000 1.172 419 L CA 0.392 55.300 54.840 0.114 0.000 0.980 419 L CB -0.282 41.751 42.059 -0.043 0.000 1.299 419 L HN -0.098 nan 8.230 nan 0.000 0.535 420 G N -0.295 108.605 108.800 0.167 0.000 3.228 420 G HA2 0.162 4.123 3.960 0.002 0.000 0.245 420 G HA3 0.162 4.123 3.960 0.002 0.000 0.245 420 G C 0.459 175.534 174.900 0.292 0.000 1.051 420 G CA -0.320 44.919 45.100 0.232 0.000 0.809 420 G HN 0.266 nan 8.290 nan 0.000 0.531 421 R N -0.352 120.288 120.500 0.233 0.000 2.670 421 R HA 0.786 5.128 4.340 0.002 0.000 0.289 421 R C -1.261 175.074 176.300 0.057 0.000 0.965 421 R CA -0.789 55.332 56.100 0.035 0.000 0.899 421 R CB 1.578 31.904 30.300 0.043 0.000 1.173 421 R HN 0.115 nan 8.270 nan 0.000 0.456 422 F N -0.942 118.941 119.950 -0.111 0.000 2.662 422 F HA 0.862 5.390 4.527 0.002 0.000 0.312 422 F C -1.721 174.023 175.800 -0.093 0.000 1.113 422 F CA -1.392 56.534 58.000 -0.124 0.000 0.951 422 F CB 1.444 40.328 39.000 -0.194 0.000 1.344 422 F HN 0.761 nan 8.300 nan 0.000 0.462 423 A N 1.302 124.236 122.820 0.190 0.000 2.342 423 A HA 0.767 5.089 4.320 0.002 0.000 0.323 423 A C -1.533 176.190 177.584 0.232 0.000 1.125 423 A CA -0.889 51.216 52.037 0.113 0.000 0.785 423 A CB 1.428 20.456 19.000 0.046 0.000 1.221 423 A HN 0.799 nan 8.150 nan 0.000 0.463 424 V N 2.729 122.776 119.914 0.221 0.000 2.350 424 V HA 0.443 4.564 4.120 0.002 0.000 0.276 424 V C 0.338 176.516 176.094 0.140 0.000 1.028 424 V CA -0.433 62.016 62.300 0.247 0.000 0.860 424 V CB 0.995 33.062 31.823 0.406 0.000 0.990 424 V HN 0.932 nan 8.190 nan 0.000 0.453 425 R N 3.338 123.894 120.500 0.093 0.000 2.368 425 R HA 0.667 5.009 4.340 0.002 0.000 0.302 425 R C -1.038 175.295 176.300 0.054 0.000 1.002 425 R CA -0.056 56.084 56.100 0.066 0.000 0.929 425 R CB 1.014 31.354 30.300 0.067 0.000 1.073 425 R HN 0.820 nan 8.270 nan 0.000 0.464 426 D N 2.754 123.189 120.400 0.058 0.000 2.766 426 D HA 0.139 4.780 4.640 0.002 0.000 0.244 426 D C -0.733 175.610 176.300 0.071 0.000 1.198 426 D CA -0.343 53.699 54.000 0.071 0.000 0.739 426 D CB 0.914 41.790 40.800 0.126 0.000 1.379 426 D HN 0.654 nan 8.370 nan 0.000 0.437 427 M N 2.009 121.658 119.600 0.081 0.000 2.302 427 M HA -0.270 4.212 4.480 0.002 0.000 0.200 427 M C 0.102 176.445 176.300 0.072 0.000 0.366 427 M CA 0.587 55.936 55.300 0.082 0.000 0.440 427 M CB -0.899 31.765 32.600 0.107 0.000 1.475 427 M HN 0.531 nan 8.290 nan 0.000 0.905 428 R N -1.903 118.637 120.500 0.068 0.000 3.641 428 R HA -0.200 4.141 4.340 0.002 0.000 0.286 428 R C -0.002 176.344 176.300 0.076 0.000 1.153 428 R CA 1.785 57.927 56.100 0.069 0.000 0.775 428 R CB -2.404 27.934 30.300 0.063 0.000 1.215 428 R HN 0.909 nan 8.270 nan 0.000 0.474 429 Q N -2.503 117.341 119.800 0.073 0.000 2.687 429 Q HA 0.407 4.748 4.340 0.002 0.000 0.295 429 Q C -1.391 174.645 176.000 0.060 0.000 0.920 429 Q CA -0.901 54.946 55.803 0.074 0.000 0.766 429 Q CB 1.249 30.032 28.738 0.076 0.000 1.467 429 Q HN -0.019 nan 8.270 nan 0.000 0.415 430 T N 1.713 116.302 114.554 0.058 0.000 2.729 430 T HA 0.299 4.650 4.350 0.002 0.000 0.296 430 T C 0.856 175.570 174.700 0.023 0.000 0.928 430 T CA -0.024 62.104 62.100 0.047 0.000 1.045 430 T CB 0.927 69.820 68.868 0.041 0.000 0.902 430 T HN 0.533 nan 8.240 nan 0.000 0.500 431 V N 0.587 120.489 119.914 -0.019 0.000 3.590 431 V HA 0.731 4.852 4.120 0.002 0.000 0.265 431 V C 0.605 176.664 176.094 -0.059 0.000 1.239 431 V CA 0.240 62.440 62.300 -0.166 0.000 1.117 431 V CB -0.776 30.724 31.823 -0.538 0.000 0.818 431 V HN 0.912 nan 8.190 nan 0.000 0.451 432 A N -0.697 122.154 122.820 0.052 0.000 2.608 432 A HA 0.786 5.107 4.320 0.002 0.000 0.292 432 A C -1.425 176.183 177.584 0.039 0.000 1.066 432 A CA -0.012 52.085 52.037 0.099 0.000 0.676 432 A CB 2.030 21.171 19.000 0.235 0.000 1.277 432 A HN 0.939 nan 8.150 nan 0.000 0.413 433 V N 0.627 120.509 119.914 -0.054 0.000 2.588 433 V HA 0.842 4.963 4.120 0.002 0.000 0.304 433 V C 0.202 176.018 176.094 -0.462 0.000 1.042 433 V CA 0.561 62.719 62.300 -0.236 0.000 0.877 433 V CB 1.644 33.360 31.823 -0.179 0.000 0.996 433 V HN 1.785 nan 8.190 nan 0.000 0.425 434 G N 4.422 112.561 108.800 -1.103 0.000 2.453 434 G HA2 0.654 4.615 3.960 0.002 0.000 0.323 434 G HA3 0.654 4.615 3.960 0.002 0.000 0.323 434 G C -1.565 172.733 174.900 -1.003 0.000 1.198 434 G CA -0.621 43.651 45.100 -1.379 0.000 0.959 434 G HN 0.877 nan 8.290 nan 0.000 0.482 435 V N 2.644 122.261 119.914 -0.494 0.000 2.409 435 V HA 0.285 4.406 4.120 0.002 0.000 0.290 435 V C 0.122 176.194 176.094 -0.036 0.000 1.017 435 V CA -0.586 61.505 62.300 -0.348 0.000 0.841 435 V CB 1.277 32.808 31.823 -0.487 0.000 1.003 435 V HN 0.657 nan 8.190 nan 0.000 0.426 436 I N 5.569 126.206 120.570 0.112 0.000 2.587 436 I HA 0.156 4.328 4.170 0.002 0.000 0.284 436 I C 1.180 177.400 176.117 0.172 0.000 1.134 436 I CA 0.037 61.457 61.300 0.200 0.000 1.410 436 I CB 0.668 38.726 38.000 0.096 0.000 1.392 436 I HN 0.590 nan 8.210 nan 0.000 0.545 437 K N 3.847 124.352 120.400 0.175 0.000 2.348 437 K HA 0.160 4.482 4.320 0.002 0.000 0.194 437 K C 0.311 176.985 176.600 0.123 0.000 1.052 437 K CA 0.404 56.769 56.287 0.131 0.000 1.004 437 K CB 0.414 32.975 32.500 0.102 0.000 0.873 437 K HN 0.765 nan 8.250 nan 0.000 0.523 438 S N -0.784 115.008 115.700 0.153 0.000 2.547 438 S HA 0.596 5.067 4.470 0.002 0.000 0.270 438 S C -0.895 173.806 174.600 0.169 0.000 1.150 438 S CA -0.891 57.387 58.200 0.130 0.000 0.850 438 S CB 2.167 65.429 63.200 0.104 0.000 1.118 438 S HN -0.199 nan 8.310 nan 0.000 0.461 439 V N 1.638 121.633 119.914 0.135 0.000 2.686 439 V HA 0.509 4.631 4.120 0.002 0.000 0.306 439 V C -1.264 174.897 176.094 0.111 0.000 1.065 439 V CA -0.575 61.816 62.300 0.151 0.000 0.894 439 V CB 1.869 33.757 31.823 0.108 0.000 1.004 439 V HN 1.036 nan 8.190 nan 0.000 0.424 440 D N 3.992 124.461 120.400 0.116 0.000 2.441 440 D HA 0.279 4.921 4.640 0.002 0.000 0.221 440 D C 0.159 176.501 176.300 0.071 0.000 1.156 440 D CA -0.134 53.913 54.000 0.078 0.000 0.896 440 D CB 0.533 41.372 40.800 0.065 0.000 1.028 440 D HN 0.437 nan 8.370 nan 0.000 0.509 441 K N 1.147 121.580 120.400 0.056 0.000 2.149 441 K HA 0.297 4.618 4.320 0.002 0.000 0.245 441 K C 0.026 176.647 176.600 0.035 0.000 1.024 441 K CA -0.112 56.201 56.287 0.044 0.000 0.899 441 K CB 0.673 33.193 32.500 0.032 0.000 1.038 441 K HN 0.253 nan 8.250 nan 0.000 0.496 442 T N 2.161 116.731 114.554 0.028 0.000 2.770 442 T HA 0.272 4.624 4.350 0.002 0.000 0.283 442 T C -0.694 174.016 174.700 0.017 0.000 0.988 442 T CA -0.666 61.448 62.100 0.023 0.000 0.957 442 T CB 0.849 69.732 68.868 0.025 0.000 0.930 442 T HN 0.431 nan 8.240 nan 0.000 0.443 443 E N 0.000 120.209 120.200 0.016 0.000 2.725 443 E HA 0.000 4.351 4.350 0.002 0.000 0.291 443 E CA 0.000 56.407 56.400 0.012 0.000 0.976 443 E CB 0.000 29.707 29.700 0.012 0.000 0.812 443 E HN 0.000 nan 8.360 nan 0.000 0.440