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 1r4f_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXAKNVVLDH DGNLDDFVAM VLLASNTEKV RLIGALCTDA DCFVENGFNV DATA SEQUENCE TGKIMCLMHN NMNLPLFPIG KSAATAVNPF PKEWRCLAKN MDDMPILNIP DATA SEQUENCE ENVELWDKIK AENEKYEGQQ LLADLVMNSE EKVTICVTGP LSNVAWCIDK DATA SEQUENCE YGEKFTSKVE ECVIMGGAVD VRGNVFLPST DGTAEWNIYW DPASAKTVFG DATA SEQUENCE CPGLRRIMFS LDSTNTVPVR SPYVQRFGEQ TNFLLSILVG TMWAMXXXXX DATA SEQUENCE XXXXXXXXYA ADALTAAYVV DQKVANVDPV PIDVVVDKQP NEGATVRTDA DATA SEQUENCE ENYPLTFVAR NPEAEFFLDM LLRSARAC 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.597 174.600 -0.005 0.000 1.055 0 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 0 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 K N 1.218 121.610 120.400 -0.014 0.000 2.118 3 K HA 0.589 4.911 4.320 0.003 0.000 0.254 3 K C -0.683 175.904 176.600 -0.022 0.000 0.961 3 K CA -0.884 55.393 56.287 -0.017 0.000 0.876 3 K CB 1.009 33.499 32.500 -0.016 0.000 1.077 3 K HN 0.529 nan 8.250 nan 0.000 0.440 4 N N 0.958 119.643 118.700 -0.024 0.000 2.518 4 N HA 0.195 4.936 4.740 0.003 0.000 0.266 4 N C -0.944 174.542 175.510 -0.039 0.000 1.196 4 N CA -0.190 52.841 53.050 -0.032 0.000 0.947 4 N CB 1.265 39.735 38.487 -0.029 0.000 1.098 4 N HN 0.356 nan 8.380 nan 0.000 0.450 5 V N 1.616 121.494 119.914 -0.059 0.000 2.932 5 V HA 0.390 4.512 4.120 0.003 0.000 0.307 5 V C -0.444 175.592 176.094 -0.096 0.000 1.147 5 V CA -0.818 61.445 62.300 -0.062 0.000 0.951 5 V CB 2.453 34.240 31.823 -0.060 0.000 1.031 5 V HN 0.266 nan 8.190 nan 0.000 0.426 6 V N 4.698 124.574 119.914 -0.064 0.000 2.588 6 V HA 0.536 4.658 4.120 0.003 0.000 0.304 6 V C -0.776 175.296 176.094 -0.036 0.000 1.042 6 V CA -0.658 61.601 62.300 -0.068 0.000 0.877 6 V CB 1.906 33.718 31.823 -0.018 0.000 0.996 6 V HN 0.675 nan 8.190 nan 0.000 0.425 7 L N 3.971 125.170 121.223 -0.039 0.000 2.272 7 L HA 0.648 4.989 4.340 0.003 0.000 0.289 7 L C -0.493 176.419 176.870 0.071 0.000 1.032 7 L CA 0.243 55.094 54.840 0.018 0.000 0.810 7 L CB 1.272 43.339 42.059 0.013 0.000 1.205 7 L HN 0.678 nan 8.230 nan 0.000 0.422 8 D N 3.745 124.176 120.400 0.052 0.000 2.472 8 D HA 0.308 4.950 4.640 0.003 0.000 0.234 8 D C -0.718 175.586 176.300 0.006 0.000 1.088 8 D CA -0.064 53.941 54.000 0.009 0.000 0.882 8 D CB 0.276 41.084 40.800 0.014 0.000 1.037 8 D HN 0.774 nan 8.370 nan 0.000 0.520 9 H N -0.265 118.754 119.070 -0.086 0.000 2.869 9 H HA 0.613 5.171 4.556 0.003 0.000 0.342 9 H C -0.624 174.596 175.328 -0.179 0.000 1.250 9 H CA -0.850 55.107 56.048 -0.152 0.000 1.217 9 H CB 1.113 30.740 29.762 -0.224 0.000 1.917 9 H HN -0.007 nan 8.280 nan 0.000 0.586 10 D N -0.742 119.567 120.400 -0.153 0.000 2.696 10 D HA 0.165 4.807 4.640 0.003 0.000 0.269 10 D C 0.913 177.126 176.300 -0.146 0.000 1.319 10 D CA -0.096 53.766 54.000 -0.230 0.000 0.826 10 D CB -0.313 40.318 40.800 -0.282 0.000 1.086 10 D HN 1.175 nan 8.370 nan 0.000 0.481 11 G N 0.927 109.750 108.800 0.039 0.000 2.341 11 G HA2 -0.353 3.609 3.960 0.003 0.000 0.292 11 G HA3 -0.353 3.609 3.960 0.003 0.000 0.292 11 G C 0.155 174.892 174.900 -0.272 0.000 1.021 11 G CA 0.453 45.374 45.100 -0.297 0.000 0.905 11 G HN 0.562 nan 8.290 nan 0.000 0.508 12 N N -1.168 117.316 118.700 -0.360 0.000 2.593 12 N HA 0.464 5.205 4.740 0.003 0.000 0.304 12 N C 2.027 177.454 175.510 -0.137 0.000 1.296 12 N CA -0.482 52.457 53.050 -0.185 0.000 0.950 12 N CB 0.648 38.998 38.487 -0.228 0.000 1.127 12 N HN 0.022 nan 8.380 nan 0.000 0.587 13 L N 0.178 121.353 121.223 -0.081 0.000 1.994 13 L HA -0.185 4.157 4.340 0.003 0.000 0.208 13 L C 1.808 178.557 176.870 -0.201 0.000 1.071 13 L CA 1.394 56.184 54.840 -0.083 0.000 0.745 13 L CB -0.615 41.372 42.059 -0.120 0.000 0.892 13 L HN 0.656 nan 8.230 nan 0.000 0.431 14 D N -1.052 119.229 120.400 -0.199 0.000 2.348 14 D HA -0.178 4.464 4.640 0.003 0.000 0.216 14 D C 1.259 177.426 176.300 -0.222 0.000 0.970 14 D CA 0.913 54.797 54.000 -0.193 0.000 0.889 14 D CB -0.361 40.413 40.800 -0.044 0.000 0.912 14 D HN 0.351 nan 8.370 nan 0.000 0.524 15 D N -0.245 119.963 120.400 -0.320 0.000 2.117 15 D HA -0.041 4.600 4.640 0.003 0.000 0.198 15 D C 1.554 177.529 176.300 -0.542 0.000 0.982 15 D CA 0.874 54.605 54.000 -0.448 0.000 0.828 15 D CB -0.314 40.111 40.800 -0.624 0.000 0.967 15 D HN 0.243 nan 8.370 nan 0.000 0.464 16 F N 0.009 119.778 119.950 -0.302 0.000 2.259 16 F HA -0.079 4.450 4.527 0.003 0.000 0.298 16 F C 2.239 177.866 175.800 -0.289 0.000 1.088 16 F CA 0.131 57.943 58.000 -0.314 0.000 1.358 16 F CB -0.107 38.724 39.000 -0.282 0.000 1.040 16 F HN -0.134 nan 8.300 nan 0.000 0.505 17 V N -0.031 119.772 119.914 -0.184 0.000 2.427 17 V HA -0.280 3.842 4.120 0.003 0.000 0.248 17 V C 2.521 178.535 176.094 -0.133 0.000 1.051 17 V CA 1.714 63.856 62.300 -0.263 0.000 1.048 17 V CB -1.039 30.478 31.823 -0.510 0.000 0.666 17 V HN 0.354 nan 8.190 nan 0.000 0.456 18 A N -0.358 122.387 122.820 -0.125 0.000 1.902 18 A HA -0.269 4.052 4.320 0.003 0.000 0.217 18 A C 2.283 179.820 177.584 -0.078 0.000 1.181 18 A CA 2.283 54.273 52.037 -0.078 0.000 0.623 18 A CB -0.526 18.412 19.000 -0.105 0.000 0.818 18 A HN 0.521 nan 8.150 nan 0.000 0.443 19 M N -0.190 119.342 119.600 -0.114 0.000 2.149 19 M HA -0.131 4.351 4.480 0.003 0.000 0.261 19 M C 1.802 178.082 176.300 -0.033 0.000 1.064 19 M CA 1.949 57.203 55.300 -0.076 0.000 1.102 19 M CB -0.210 32.348 32.600 -0.070 0.000 1.369 19 M HN 0.194 nan 8.290 nan 0.000 0.408 20 V N 0.880 120.771 119.914 -0.039 0.000 2.427 20 V HA -0.266 3.855 4.120 0.003 0.000 0.248 20 V C 2.368 178.450 176.094 -0.020 0.000 1.051 20 V CA 1.495 63.776 62.300 -0.030 0.000 1.048 20 V CB -0.648 31.140 31.823 -0.057 0.000 0.666 20 V HN 0.530 nan 8.190 nan 0.000 0.456 21 L N -0.887 120.325 121.223 -0.018 0.000 2.017 21 L HA -0.171 4.171 4.340 0.003 0.000 0.208 21 L C 2.384 179.249 176.870 -0.008 0.000 1.073 21 L CA 1.568 56.406 54.840 -0.002 0.000 0.745 21 L CB -0.361 41.716 42.059 0.030 0.000 0.894 21 L HN 0.299 nan 8.230 nan 0.000 0.432 22 L N -0.777 120.437 121.223 -0.016 0.000 1.994 22 L HA -0.200 4.142 4.340 0.003 0.000 0.208 22 L C 2.854 179.708 176.870 -0.027 0.000 1.071 22 L CA 1.323 56.147 54.840 -0.027 0.000 0.745 22 L CB -0.815 41.215 42.059 -0.048 0.000 0.892 22 L HN 0.238 nan 8.230 nan 0.000 0.431 23 A N 0.271 123.082 122.820 -0.015 0.000 1.902 23 A HA -0.216 4.106 4.320 0.003 0.000 0.217 23 A C 2.516 180.112 177.584 0.020 0.000 1.181 23 A CA 2.053 54.099 52.037 0.016 0.000 0.623 23 A CB -0.720 18.322 19.000 0.071 0.000 0.818 23 A HN 0.546 nan 8.150 nan 0.000 0.443 24 S N 0.054 115.758 115.700 0.006 0.000 2.423 24 S HA -0.064 4.408 4.470 0.003 0.000 0.231 24 S C 0.884 175.478 174.600 -0.009 0.000 1.014 24 S CA 0.766 58.965 58.200 -0.001 0.000 0.965 24 S CB -0.509 62.683 63.200 -0.014 0.000 0.785 24 S HN 0.523 nan 8.310 nan 0.000 0.495 25 N N 2.783 121.476 118.700 -0.012 0.000 3.245 25 N HA 0.112 4.854 4.740 0.003 0.000 0.296 25 N C 0.895 176.400 175.510 -0.009 0.000 1.254 25 N CA 0.646 53.687 53.050 -0.015 0.000 1.190 25 N CB 0.722 39.199 38.487 -0.017 0.000 1.460 25 N HN 0.682 nan 8.380 nan 0.000 0.538 26 T N -2.374 112.179 114.554 -0.003 0.000 2.803 26 T HA -0.215 4.137 4.350 0.003 0.000 0.269 26 T C 1.926 176.625 174.700 -0.001 0.000 1.052 26 T CA 1.825 63.926 62.100 0.002 0.000 1.136 26 T CB -0.185 68.688 68.868 0.009 0.000 0.864 26 T HN 0.464 nan 8.240 nan 0.000 0.467 27 E N 2.047 122.245 120.200 -0.003 0.000 2.153 27 E HA -0.112 4.240 4.350 0.003 0.000 0.194 27 E C 2.234 178.831 176.600 -0.005 0.000 0.988 27 E CA 1.191 57.589 56.400 -0.003 0.000 0.811 27 E CB -0.533 29.165 29.700 -0.004 0.000 0.746 27 E HN 0.544 nan 8.360 nan 0.000 0.466 28 K N -1.053 119.343 120.400 -0.007 0.000 2.276 28 K HA 0.232 4.554 4.320 0.003 0.000 0.198 28 K C 0.252 176.845 176.600 -0.012 0.000 1.052 28 K CA 0.312 56.594 56.287 -0.008 0.000 0.984 28 K CB 1.135 33.631 32.500 -0.006 0.000 0.836 28 K HN 0.300 nan 8.250 nan 0.000 0.490 29 V N 1.999 121.905 119.914 -0.013 0.000 2.495 29 V HA 0.360 4.481 4.120 0.003 0.000 0.298 29 V C -0.332 175.747 176.094 -0.024 0.000 1.031 29 V CA -0.942 61.345 62.300 -0.021 0.000 0.871 29 V CB 2.224 34.031 31.823 -0.026 0.000 0.988 29 V HN 0.079 nan 8.190 nan 0.000 0.432 30 R N 4.025 124.506 120.500 -0.033 0.000 2.335 30 R HA 0.426 4.767 4.340 0.003 0.000 0.302 30 R C -1.112 175.142 176.300 -0.077 0.000 1.147 30 R CA -0.790 55.291 56.100 -0.031 0.000 1.111 30 R CB 0.808 31.099 30.300 -0.015 0.000 1.122 30 R HN 0.619 nan 8.270 nan 0.000 0.557 31 L N 7.016 128.162 121.223 -0.128 0.000 2.515 31 L HA 0.117 4.459 4.340 0.003 0.000 0.281 31 L C 0.891 177.536 176.870 -0.376 0.000 1.131 31 L CA 0.516 55.174 54.840 -0.303 0.000 0.905 31 L CB 0.493 42.285 42.059 -0.445 0.000 1.246 31 L HN 0.705 nan 8.230 nan 0.000 0.463 32 I N 1.677 122.092 120.570 -0.258 0.000 3.875 32 I HA 0.587 4.759 4.170 0.003 0.000 0.329 32 I C 0.648 176.691 176.117 -0.124 0.000 1.295 32 I CA 0.154 61.376 61.300 -0.130 0.000 1.129 32 I CB -0.448 37.524 38.000 -0.046 0.000 1.008 32 I HN 0.612 nan 8.210 nan 0.000 0.413 33 G N 0.811 109.397 108.800 -0.357 0.000 2.347 33 G HA2 0.577 4.539 3.960 0.003 0.000 0.303 33 G HA3 0.577 4.539 3.960 0.003 0.000 0.303 33 G C -1.978 172.849 174.900 -0.121 0.000 1.481 33 G CA -0.165 44.873 45.100 -0.103 0.000 0.914 33 G HN 0.561 nan 8.290 nan 0.000 0.638 34 A N -0.315 122.574 122.820 0.114 0.000 2.594 34 A HA 0.970 5.292 4.320 0.003 0.000 0.295 34 A C -0.778 176.901 177.584 0.159 0.000 1.071 34 A CA -0.237 51.884 52.037 0.139 0.000 0.685 34 A CB 1.418 20.567 19.000 0.249 0.000 1.285 34 A HN 2.169 nan 8.150 nan 0.000 0.405 35 L N -1.094 120.174 121.223 0.075 0.000 2.371 35 L HA 0.955 5.297 4.340 0.003 0.000 0.262 35 L C -0.610 176.147 176.870 -0.189 0.000 1.006 35 L CA -0.794 54.054 54.840 0.013 0.000 0.818 35 L CB 1.744 43.790 42.059 -0.021 0.000 1.354 35 L HN 0.761 nan 8.230 nan 0.000 0.415 36 C N 1.096 120.298 119.300 -0.164 0.000 2.369 36 C HA 0.789 5.251 4.460 0.003 0.000 0.322 36 C C 0.277 175.149 174.990 -0.197 0.000 1.258 36 C CA 0.200 59.000 59.018 -0.364 0.000 1.487 36 C CB 1.311 28.976 27.740 -0.125 0.000 2.165 36 C HN 0.968 nan 8.230 nan 0.000 0.483 37 T N 3.338 117.738 114.554 -0.257 0.000 2.929 37 T HA 0.209 4.561 4.350 0.003 0.000 0.284 37 T C 0.200 174.801 174.700 -0.165 0.000 1.014 37 T CA -0.029 61.956 62.100 -0.191 0.000 1.051 37 T CB 1.297 70.001 68.868 -0.275 0.000 1.028 37 T HN 0.723 nan 8.240 nan 0.000 0.485 38 D N 1.077 121.440 120.400 -0.062 0.000 2.663 38 D HA 0.333 4.975 4.640 0.003 0.000 0.243 38 D C 1.037 177.353 176.300 0.026 0.000 1.218 38 D CA -0.203 53.805 54.000 0.013 0.000 0.846 38 D CB -0.362 40.511 40.800 0.121 0.000 1.014 38 D HN 0.568 nan 8.370 nan 0.000 0.476 39 A N -0.058 122.623 122.820 -0.233 0.000 2.712 39 A HA 0.032 4.353 4.320 0.003 0.000 0.211 39 A C 1.399 178.956 177.584 -0.046 0.000 1.877 39 A CA 0.092 51.975 52.037 -0.255 0.000 0.686 39 A CB -0.361 18.071 19.000 -0.948 0.000 1.308 39 A HN 0.181 nan 8.150 nan 0.000 0.498 40 D N 0.057 120.165 120.400 -0.486 0.000 3.008 40 D HA 0.293 4.935 4.640 0.003 0.000 0.242 40 D C -0.256 175.803 176.300 -0.401 0.000 1.222 40 D CA 0.670 54.165 54.000 -0.842 0.000 0.883 40 D CB -0.893 39.175 40.800 -1.220 0.000 1.110 40 D HN 0.649 nan 8.370 nan 0.000 0.455 41 C N -1.925 117.179 119.300 -0.328 0.000 2.948 41 C HA 0.428 4.890 4.460 0.003 0.000 0.328 41 C C -1.477 173.320 174.990 -0.322 0.000 1.289 41 C CA -1.390 57.487 59.018 -0.235 0.000 1.200 41 C CB -0.055 27.658 27.740 -0.046 0.000 1.341 41 C HN 0.004 nan 8.230 nan 0.000 0.462 42 F N 2.148 122.146 119.950 0.079 0.000 2.350 42 F HA 0.474 5.003 4.527 0.003 0.000 0.365 42 F C 1.506 177.365 175.800 0.098 0.000 1.122 42 F CA 0.444 58.496 58.000 0.088 0.000 1.139 42 F CB 1.432 40.481 39.000 0.082 0.000 1.220 42 F HN 0.758 nan 8.300 nan 0.000 0.499 43 V N 2.808 122.829 119.914 0.180 0.000 2.280 43 V HA -0.390 3.732 4.120 0.003 0.000 0.258 43 V C 2.379 178.606 176.094 0.223 0.000 1.081 43 V CA 2.833 65.223 62.300 0.150 0.000 1.070 43 V CB -0.103 31.769 31.823 0.082 0.000 0.666 43 V HN 0.844 nan 8.190 nan 0.000 0.450 44 E N 0.403 120.734 120.200 0.218 0.000 2.085 44 E HA -0.214 4.138 4.350 0.003 0.000 0.194 44 E C 1.813 178.605 176.600 0.319 0.000 0.994 44 E CA 2.410 58.957 56.400 0.246 0.000 0.801 44 E CB -0.583 29.220 29.700 0.172 0.000 0.743 44 E HN 0.874 nan 8.360 nan 0.000 0.453 45 N N -0.923 117.943 118.700 0.277 0.000 2.080 45 N HA -0.088 4.654 4.740 0.003 0.000 0.189 45 N C 1.894 177.562 175.510 0.263 0.000 1.036 45 N CA 0.946 54.139 53.050 0.238 0.000 0.846 45 N CB -0.409 38.221 38.487 0.237 0.000 1.015 45 N HN 0.280 nan 8.380 nan 0.000 0.423 46 G N 0.467 109.465 108.800 0.330 0.000 2.450 46 G HA2 -0.265 3.696 3.960 0.003 0.000 0.220 46 G HA3 -0.265 3.696 3.960 0.003 0.000 0.220 46 G C 1.224 176.388 174.900 0.440 0.000 1.130 46 G CA 0.253 45.629 45.100 0.460 0.000 0.760 46 G HN 0.228 nan 8.290 nan 0.000 0.557 47 F N 2.281 122.362 119.950 0.219 0.000 2.051 47 F HA -0.077 4.452 4.527 0.003 0.000 0.296 47 F C 2.437 178.344 175.800 0.179 0.000 1.122 47 F CA 1.723 59.854 58.000 0.219 0.000 1.201 47 F CB -0.373 38.764 39.000 0.229 0.000 0.978 47 F HN 0.056 nan 8.300 nan 0.000 0.472 48 N N 0.471 119.269 118.700 0.165 0.000 2.120 48 N HA -0.159 4.583 4.740 0.003 0.000 0.188 48 N C 2.066 177.322 175.510 -0.423 0.000 1.024 48 N CA 1.741 54.757 53.050 -0.057 0.000 0.852 48 N CB -0.712 37.897 38.487 0.203 0.000 1.003 48 N HN 0.250 nan 8.380 nan 0.000 0.424 49 V N 1.325 121.078 119.914 -0.268 0.000 2.407 49 V HA -0.190 3.932 4.120 0.003 0.000 0.248 49 V C 2.196 178.001 176.094 -0.482 0.000 1.055 49 V CA 1.657 63.677 62.300 -0.467 0.000 1.049 49 V CB -0.883 30.498 31.823 -0.737 0.000 0.662 49 V HN 0.353 nan 8.190 nan 0.000 0.455 50 T N 0.256 114.659 114.554 -0.252 0.000 2.746 50 T HA -0.103 4.248 4.350 0.003 0.000 0.267 50 T C 1.904 176.300 174.700 -0.507 0.000 1.039 50 T CA 1.532 63.545 62.100 -0.144 0.000 1.142 50 T CB -0.552 68.384 68.868 0.113 0.000 0.866 50 T HN 0.616 nan 8.240 nan 0.000 0.444 51 G N 1.410 109.559 108.800 -1.084 0.000 2.408 51 G HA2 -0.145 3.817 3.960 0.003 0.000 0.217 51 G HA3 -0.145 3.817 3.960 0.003 0.000 0.217 51 G C 1.612 175.702 174.900 -1.350 0.000 1.150 51 G CA 0.464 44.417 45.100 -1.912 0.000 0.776 51 G HN 0.419 nan 8.290 nan 0.000 0.542 52 K N -0.184 119.541 120.400 -1.125 0.000 2.097 52 K HA 0.126 4.448 4.320 0.003 0.000 0.205 52 K C 2.359 178.720 176.600 -0.398 0.000 1.050 52 K CA 0.621 56.527 56.287 -0.634 0.000 0.938 52 K CB -0.141 32.072 32.500 -0.477 0.000 0.718 52 K HN 0.316 nan 8.250 nan 0.000 0.442 53 I N 0.950 121.289 120.570 -0.384 0.000 2.286 53 I HA -0.247 3.924 4.170 0.003 0.000 0.245 53 I C 2.597 178.614 176.117 -0.165 0.000 1.104 53 I CA 0.887 62.045 61.300 -0.237 0.000 1.397 53 I CB -0.127 37.752 38.000 -0.201 0.000 1.072 53 I HN 0.234 nan 8.210 nan 0.000 0.417 54 M N 0.371 119.838 119.600 -0.222 0.000 2.067 54 M HA -0.264 4.218 4.480 0.003 0.000 0.260 54 M C 2.530 178.752 176.300 -0.130 0.000 1.069 54 M CA 2.119 57.307 55.300 -0.187 0.000 1.117 54 M CB -0.226 32.111 32.600 -0.438 0.000 1.334 54 M HN 0.319 nan 8.290 nan 0.000 0.407 55 C N 0.431 119.627 119.300 -0.173 0.000 2.425 55 C HA -0.115 4.346 4.460 0.003 0.000 0.277 55 C C 2.672 177.662 174.990 0.000 0.000 1.280 55 C CA 0.833 59.816 59.018 -0.057 0.000 1.744 55 C CB -1.324 26.391 27.740 -0.043 0.000 1.989 55 C HN 0.717 nan 8.230 nan 0.000 0.491 56 L N 0.218 121.408 121.223 -0.054 0.000 2.046 56 L HA -0.202 4.140 4.340 0.003 0.000 0.208 56 L C 2.450 179.321 176.870 0.001 0.000 1.077 56 L CA 1.820 56.640 54.840 -0.032 0.000 0.747 56 L CB -0.274 41.744 42.059 -0.067 0.000 0.896 56 L HN 0.351 nan 8.230 nan 0.000 0.432 57 M N -1.652 117.952 119.600 0.007 0.000 2.254 57 M HA -0.180 4.302 4.480 0.003 0.000 0.265 57 M C 2.215 178.544 176.300 0.048 0.000 1.066 57 M CA 1.058 56.375 55.300 0.029 0.000 1.123 57 M CB -0.641 31.983 32.600 0.040 0.000 1.388 57 M HN 0.387 nan 8.290 nan 0.000 0.425 58 H N 0.838 119.900 119.070 -0.015 0.000 2.357 58 H HA -0.074 4.484 4.556 0.003 0.000 0.301 58 H C 1.101 176.429 175.328 0.001 0.000 1.082 58 H CA 1.347 57.393 56.048 -0.004 0.000 1.342 58 H CB 0.092 29.840 29.762 -0.024 0.000 1.389 58 H HN 0.302 nan 8.280 nan 0.000 0.511 59 N N 0.783 119.522 118.700 0.065 0.000 2.521 59 N HA -0.050 4.692 4.740 0.003 0.000 0.188 59 N C 0.413 175.908 175.510 -0.025 0.000 1.146 59 N CA 0.336 53.397 53.050 0.018 0.000 0.893 59 N CB 0.087 38.615 38.487 0.070 0.000 0.975 59 N HN 0.493 nan 8.380 nan 0.000 0.451 60 N N -0.277 118.405 118.700 -0.030 0.000 2.118 60 N HA 0.149 4.891 4.740 0.003 0.000 0.226 60 N C 0.676 176.178 175.510 -0.014 0.000 1.305 60 N CA 0.245 53.285 53.050 -0.016 0.000 0.890 60 N CB 0.996 39.485 38.487 0.004 0.000 1.118 60 N HN 0.298 nan 8.380 nan 0.000 0.511 61 M N -2.280 117.299 119.600 -0.034 0.000 3.011 61 M HA 0.330 4.812 4.480 0.003 0.000 0.478 61 M C -1.170 175.104 176.300 -0.043 0.000 1.360 61 M CA -0.231 55.057 55.300 -0.020 0.000 0.835 61 M CB 0.346 32.952 32.600 0.010 0.000 1.749 61 M HN -0.291 nan 8.290 nan 0.000 0.594 62 N N 2.446 121.081 118.700 -0.109 0.000 2.610 62 N HA -0.132 4.610 4.740 0.003 0.000 0.271 62 N C -1.485 173.995 175.510 -0.050 0.000 1.146 62 N CA 0.647 53.618 53.050 -0.132 0.000 0.711 62 N CB -0.594 37.848 38.487 -0.075 0.000 0.883 62 N HN 0.608 nan 8.380 nan 0.000 0.548 63 L N 2.023 123.231 121.223 -0.026 0.000 2.298 63 L HA 0.579 4.921 4.340 0.003 0.000 0.284 63 L C -2.258 174.743 176.870 0.218 0.000 1.013 63 L CA -1.552 53.350 54.840 0.105 0.000 0.824 63 L CB 1.390 43.533 42.059 0.141 0.000 1.221 63 L HN -0.030 nan 8.230 nan 0.000 0.418 64 P HA 0.086 nan 4.420 nan 0.000 0.266 64 P C -0.409 177.078 177.300 0.311 0.000 1.195 64 P CA 0.056 63.319 63.100 0.273 0.000 0.768 64 P CB 0.462 32.277 31.700 0.192 0.000 0.838 65 L N 3.550 124.884 121.223 0.186 0.000 2.476 65 L HA 0.340 4.682 4.340 0.003 0.000 0.264 65 L C 0.428 177.345 176.870 0.079 0.000 1.224 65 L CA 0.278 55.077 54.840 -0.068 0.000 0.821 65 L CB -0.243 41.694 42.059 -0.204 0.000 1.101 65 L HN 0.440 nan 8.230 nan 0.000 0.488 66 F N -0.482 119.504 119.950 0.060 0.000 2.713 66 F HA 0.639 5.168 4.527 0.003 0.000 0.311 66 F C -2.874 172.979 175.800 0.088 0.000 1.141 66 F CA -2.578 55.458 58.000 0.060 0.000 0.939 66 F CB 0.371 39.397 39.000 0.043 0.000 1.325 66 F HN 0.143 nan 8.300 nan 0.000 0.453 67 P HA 0.416 nan 4.420 nan 0.000 0.275 67 P C -0.888 176.597 177.300 0.307 0.000 1.227 67 P CA 0.114 63.356 63.100 0.237 0.000 0.781 67 P CB 1.788 33.424 31.700 -0.107 0.000 0.906 68 I N 1.844 122.637 120.570 0.372 0.000 2.436 68 I HA 0.511 4.682 4.170 0.003 0.000 0.289 68 I C 0.701 177.144 176.117 0.543 0.000 1.010 68 I CA -0.509 61.038 61.300 0.411 0.000 1.098 68 I CB 2.195 40.394 38.000 0.332 0.000 1.266 68 I HN 0.384 nan 8.210 nan 0.000 0.434 69 G N 4.603 113.626 108.800 0.373 0.000 2.498 69 G HA2 0.565 4.526 3.960 0.003 0.000 0.312 69 G HA3 0.565 4.526 3.960 0.003 0.000 0.312 69 G C -1.110 173.909 174.900 0.199 0.000 1.230 69 G CA -0.680 44.611 45.100 0.317 0.000 0.968 69 G HN 0.462 nan 8.290 nan 0.000 0.481 70 K N 1.128 121.564 120.400 0.060 0.000 2.281 70 K HA 0.368 4.689 4.320 0.003 0.000 0.272 70 K C 0.205 176.771 176.600 -0.057 0.000 1.048 70 K CA -0.249 56.014 56.287 -0.040 0.000 0.898 70 K CB 1.569 33.953 32.500 -0.194 0.000 1.128 70 K HN 0.440 nan 8.250 nan 0.000 0.460 71 S N 1.847 117.508 115.700 -0.065 0.000 2.562 71 S HA 0.138 4.610 4.470 0.003 0.000 0.281 71 S C 0.944 175.493 174.600 -0.085 0.000 1.333 71 S CA -0.301 57.837 58.200 -0.103 0.000 1.052 71 S CB 0.865 64.005 63.200 -0.101 0.000 0.884 71 S HN 0.694 nan 8.310 nan 0.000 0.506 72 A N 3.881 126.624 122.820 -0.127 0.000 2.275 72 A HA 0.577 4.899 4.320 0.003 0.000 0.212 72 A C 1.027 178.591 177.584 -0.032 0.000 1.201 72 A CA 0.320 52.307 52.037 -0.084 0.000 0.843 72 A CB -0.744 18.185 19.000 -0.120 0.000 0.873 72 A HN 1.192 nan 8.150 nan 0.000 0.492 73 A N 0.904 123.719 122.820 -0.008 0.000 2.531 73 A HA 0.465 4.787 4.320 0.003 0.000 0.236 73 A C 0.745 178.459 177.584 0.218 0.000 1.062 73 A CA 0.877 52.977 52.037 0.106 0.000 0.760 73 A CB -0.319 18.790 19.000 0.183 0.000 0.995 73 A HN 0.778 nan 8.150 nan 0.000 0.501 74 T N -0.133 114.500 114.554 0.132 0.000 2.887 74 T HA 0.720 5.072 4.350 0.003 0.000 0.288 74 T C 0.039 174.523 174.700 -0.360 0.000 1.021 74 T CA -0.107 62.012 62.100 0.032 0.000 1.000 74 T CB 1.542 70.393 68.868 -0.028 0.000 1.034 74 T HN 1.563 nan 8.240 nan 0.000 0.467 75 A N 1.857 124.227 122.820 -0.750 0.000 2.483 75 A HA 0.481 4.803 4.320 0.003 0.000 0.238 75 A C 1.219 178.277 177.584 -0.876 0.000 1.070 75 A CA -0.498 50.570 52.037 -1.615 0.000 0.770 75 A CB -0.019 18.179 19.000 -1.337 0.000 1.008 75 A HN 0.867 nan 8.150 nan 0.000 0.497 76 V N 1.590 120.968 119.914 -0.893 0.000 2.581 76 V HA 0.049 4.171 4.120 0.003 0.000 0.240 76 V C 0.398 176.171 176.094 -0.535 0.000 1.054 76 V CA 1.099 63.081 62.300 -0.530 0.000 1.076 76 V CB -0.342 31.225 31.823 -0.426 0.000 0.748 76 V HN 0.820 nan 8.190 nan 0.000 0.474 77 N N 0.628 118.908 118.700 -0.700 0.000 2.617 77 N HA 0.352 5.093 4.740 0.003 0.000 0.263 77 N C -2.951 172.313 175.510 -0.410 0.000 1.074 77 N CA -1.144 51.562 53.050 -0.572 0.000 0.841 77 N CB 1.773 39.640 38.487 -1.034 0.000 1.221 77 N HN 0.176 nan 8.380 nan 0.000 0.529 78 P HA -0.001 nan 4.420 nan 0.000 0.266 78 P C -0.112 177.320 177.300 0.221 0.000 1.186 78 P CA 0.383 63.485 63.100 0.003 0.000 0.767 78 P CB 0.443 32.153 31.700 0.018 0.000 0.820 79 F N 2.826 122.927 119.950 0.252 0.000 2.406 79 F HA 0.248 4.776 4.527 0.003 0.000 0.327 79 F C -1.394 174.167 175.800 -0.399 0.000 1.153 79 F CA -1.875 56.038 58.000 -0.145 0.000 1.218 79 F CB 0.062 38.969 39.000 -0.154 0.000 1.215 79 F HN 0.211 nan 8.300 nan 0.000 0.570 80 P HA -0.024 nan 4.420 nan 0.000 0.265 80 P C -0.209 176.866 177.300 -0.376 0.000 1.222 80 P CA -0.114 62.602 63.100 -0.639 0.000 0.767 80 P CB 0.399 31.274 31.700 -1.375 0.000 0.801 81 K N 3.018 123.339 120.400 -0.131 0.000 2.442 81 K HA -0.182 4.140 4.320 0.003 0.000 0.200 81 K C 0.502 177.150 176.600 0.080 0.000 1.045 81 K CA 1.535 57.832 56.287 0.017 0.000 0.937 81 K CB -0.412 32.154 32.500 0.110 0.000 0.757 81 K HN 0.413 nan 8.250 nan 0.000 0.474 82 E N -0.599 119.609 120.200 0.014 0.000 2.435 82 E HA -0.031 4.321 4.350 0.003 0.000 0.195 82 E C 1.206 178.006 176.600 0.333 0.000 1.029 82 E CA 0.458 56.954 56.400 0.159 0.000 0.865 82 E CB -0.119 29.681 29.700 0.167 0.000 0.833 82 E HN 0.372 nan 8.360 nan 0.000 0.510 83 W N 0.384 121.653 121.300 -0.051 0.000 2.640 83 W HA 0.201 4.862 4.660 0.003 0.000 0.271 83 W C 1.371 177.814 176.519 -0.127 0.000 1.218 83 W CA -0.218 57.057 57.345 -0.118 0.000 1.382 83 W CB -0.631 28.680 29.460 -0.247 0.000 1.067 83 W HN 0.008 nan 8.180 nan 0.000 0.590 84 R N -0.010 120.524 120.500 0.058 0.000 2.397 84 R HA -0.093 4.249 4.340 0.003 0.000 0.213 84 R C 1.455 177.850 176.300 0.158 0.000 1.102 84 R CA 1.044 57.071 56.100 -0.122 0.000 1.040 84 R CB -0.799 29.134 30.300 -0.611 0.000 0.844 84 R HN 0.113 nan 8.270 nan 0.000 0.478 85 C N -0.052 119.418 119.300 0.284 0.000 2.563 85 C HA 0.151 4.612 4.460 0.003 0.000 0.268 85 C C 2.321 177.425 174.990 0.189 0.000 1.365 85 C CA -0.288 58.919 59.018 0.317 0.000 1.754 85 C CB -0.629 27.257 27.740 0.244 0.000 1.932 85 C HN 0.480 nan 8.230 nan 0.000 0.536 86 L N 1.602 122.905 121.223 0.134 0.000 2.089 86 L HA -0.277 4.065 4.340 0.003 0.000 0.213 86 L C 2.855 179.789 176.870 0.107 0.000 1.079 86 L CA 1.853 56.747 54.840 0.091 0.000 0.758 86 L CB -0.625 41.466 42.059 0.053 0.000 0.891 86 L HN 0.401 nan 8.230 nan 0.000 0.433 87 A N -0.034 122.888 122.820 0.170 0.000 1.902 87 A HA -0.269 4.052 4.320 0.003 0.000 0.217 87 A C 2.273 179.911 177.584 0.091 0.000 1.181 87 A CA 2.031 54.176 52.037 0.181 0.000 0.623 87 A CB -0.419 18.749 19.000 0.280 0.000 0.818 87 A HN 0.285 nan 8.150 nan 0.000 0.443 88 K N 0.898 121.372 120.400 0.124 0.000 2.044 88 K HA -0.175 4.147 4.320 0.003 0.000 0.210 88 K C 1.707 178.323 176.600 0.027 0.000 1.049 88 K CA 2.150 58.482 56.287 0.076 0.000 0.927 88 K CB -0.476 32.069 32.500 0.077 0.000 0.713 88 K HN 0.513 nan 8.250 nan 0.000 0.443 89 N N -0.033 118.682 118.700 0.026 0.000 2.069 89 N HA -0.155 4.587 4.740 0.003 0.000 0.191 89 N C 1.595 177.080 175.510 -0.041 0.000 1.031 89 N CA 1.682 54.731 53.050 -0.002 0.000 0.852 89 N CB -0.230 38.261 38.487 0.007 0.000 1.018 89 N HN 0.242 nan 8.380 nan 0.000 0.423 90 M N 0.907 120.464 119.600 -0.070 0.000 2.213 90 M HA -0.109 4.373 4.480 0.003 0.000 0.263 90 M C 1.459 177.662 176.300 -0.163 0.000 1.062 90 M CA 1.018 56.226 55.300 -0.154 0.000 1.105 90 M CB -1.215 31.220 32.600 -0.277 0.000 1.385 90 M HN 0.016 nan 8.290 nan 0.000 0.417 91 D N 0.627 120.957 120.400 -0.115 0.000 2.263 91 D HA -0.141 4.501 4.640 0.003 0.000 0.208 91 D C 0.942 177.202 176.300 -0.067 0.000 0.971 91 D CA 0.969 54.913 54.000 -0.094 0.000 0.867 91 D CB 0.102 40.884 40.800 -0.030 0.000 0.929 91 D HN 0.261 nan 8.370 nan 0.000 0.492 92 D N -0.570 119.797 120.400 -0.054 0.000 2.369 92 D HA 0.025 4.667 4.640 0.003 0.000 0.211 92 D C 0.665 176.935 176.300 -0.049 0.000 1.077 92 D CA -0.196 53.780 54.000 -0.039 0.000 0.842 92 D CB -0.161 40.625 40.800 -0.023 0.000 0.947 92 D HN 0.322 nan 8.370 nan 0.000 0.509 93 M N 1.660 121.216 119.600 -0.073 0.000 2.260 93 M HA 0.032 4.513 4.480 0.003 0.000 0.348 93 M C -1.683 174.576 176.300 -0.067 0.000 1.342 93 M CA -1.007 54.248 55.300 -0.075 0.000 1.040 93 M CB 1.420 33.956 32.600 -0.107 0.000 1.810 93 M HN -0.291 nan 8.290 nan 0.000 0.453 94 P HA -0.211 nan 4.420 nan 0.000 0.215 94 P C 1.181 178.452 177.300 -0.050 0.000 1.163 94 P CA 1.323 64.397 63.100 -0.043 0.000 0.894 94 P CB -0.075 31.605 31.700 -0.034 0.000 0.791 95 I N -1.548 118.987 120.570 -0.058 0.000 2.567 95 I HA -0.157 4.014 4.170 0.003 0.000 0.257 95 I C 1.775 177.845 176.117 -0.078 0.000 1.184 95 I CA 1.373 62.637 61.300 -0.061 0.000 1.451 95 I CB -0.647 37.316 38.000 -0.061 0.000 1.089 95 I HN -0.103 nan 8.210 nan 0.000 0.441 96 L N -0.390 120.773 121.223 -0.100 0.000 2.607 96 L HA 0.144 4.486 4.340 0.003 0.000 0.228 96 L C 0.853 177.663 176.870 -0.101 0.000 1.123 96 L CA 0.164 54.926 54.840 -0.129 0.000 0.890 96 L CB -0.277 41.672 42.059 -0.184 0.000 1.103 96 L HN 0.172 nan 8.230 nan 0.000 0.468 97 N N 0.367 119.028 118.700 -0.066 0.000 2.282 97 N HA 0.285 5.027 4.740 0.003 0.000 0.240 97 N C 0.203 175.700 175.510 -0.022 0.000 1.182 97 N CA -0.060 52.967 53.050 -0.038 0.000 0.874 97 N CB 1.153 39.622 38.487 -0.030 0.000 1.126 97 N HN 0.204 nan 8.380 nan 0.000 0.516 98 I N 1.790 122.344 120.570 -0.026 0.000 2.710 98 I HA -0.002 4.170 4.170 0.003 0.000 0.286 98 I C -1.040 175.075 176.117 -0.003 0.000 1.181 98 I CA -1.231 60.060 61.300 -0.016 0.000 1.430 98 I CB 0.676 38.665 38.000 -0.018 0.000 1.367 98 I HN -0.177 nan 8.210 nan 0.000 0.577 99 P HA -0.266 nan 4.420 nan 0.000 0.214 99 P C 1.297 178.606 177.300 0.015 0.000 1.169 99 P CA 1.580 64.685 63.100 0.008 0.000 0.908 99 P CB -0.005 31.697 31.700 0.003 0.000 0.791 100 E N -0.987 119.220 120.200 0.013 0.000 2.160 100 E HA -0.234 4.118 4.350 0.003 0.000 0.195 100 E C 1.514 178.133 176.600 0.031 0.000 0.991 100 E CA 1.282 57.694 56.400 0.020 0.000 0.810 100 E CB -0.871 28.839 29.700 0.018 0.000 0.742 100 E HN 0.248 nan 8.360 nan 0.000 0.466 101 N N 0.882 119.597 118.700 0.026 0.000 2.207 101 N HA -0.066 4.676 4.740 0.003 0.000 0.182 101 N C 2.065 177.614 175.510 0.065 0.000 1.020 101 N CA 1.336 54.404 53.050 0.031 0.000 0.858 101 N CB -0.151 38.335 38.487 -0.003 0.000 0.991 101 N HN 0.108 nan 8.380 nan 0.000 0.427 102 V N 1.946 121.898 119.914 0.062 0.000 2.515 102 V HA -0.153 3.968 4.120 0.003 0.000 0.250 102 V C 2.319 178.476 176.094 0.105 0.000 1.058 102 V CA 1.460 63.827 62.300 0.112 0.000 1.064 102 V CB -0.569 31.298 31.823 0.073 0.000 0.675 102 V HN 0.244 nan 8.190 nan 0.000 0.461 103 E N 0.074 120.308 120.200 0.057 0.000 2.051 103 E HA -0.215 4.137 4.350 0.003 0.000 0.192 103 E C 2.078 178.695 176.600 0.028 0.000 0.991 103 E CA 1.389 57.806 56.400 0.029 0.000 0.799 103 E CB -0.690 29.020 29.700 0.017 0.000 0.748 103 E HN 0.582 nan 8.360 nan 0.000 0.449 104 L N 0.383 121.636 121.223 0.049 0.000 2.017 104 L HA -0.059 4.282 4.340 0.003 0.000 0.208 104 L C 2.195 179.109 176.870 0.075 0.000 1.073 104 L CA 2.117 56.981 54.840 0.039 0.000 0.745 104 L CB -0.886 41.196 42.059 0.039 0.000 0.894 104 L HN 0.523 nan 8.230 nan 0.000 0.432 105 W N 0.425 121.671 121.300 -0.091 0.000 2.358 105 W HA -0.257 4.405 4.660 0.003 0.000 0.303 105 W C 1.629 178.101 176.519 -0.079 0.000 1.208 105 W CA 1.449 58.729 57.345 -0.109 0.000 1.274 105 W CB -0.037 29.354 29.460 -0.116 0.000 1.138 105 W HN 0.273 nan 8.180 nan 0.000 0.515 106 D N 0.652 120.947 120.400 -0.176 0.000 2.264 106 D HA -0.101 4.541 4.640 0.003 0.000 0.208 106 D C 2.428 178.582 176.300 -0.243 0.000 0.966 106 D CA 2.368 56.200 54.000 -0.280 0.000 0.864 106 D CB -0.180 40.551 40.800 -0.114 0.000 0.933 106 D HN 0.253 nan 8.370 nan 0.000 0.499 107 K N 0.866 121.165 120.400 -0.168 0.000 2.098 107 K HA 0.093 4.414 4.320 0.003 0.000 0.203 107 K C 1.881 178.379 176.600 -0.170 0.000 1.051 107 K CA 1.087 57.294 56.287 -0.134 0.000 0.957 107 K CB -1.004 31.449 32.500 -0.078 0.000 0.738 107 K HN 0.460 nan 8.250 nan 0.000 0.447 108 I N -2.633 117.817 120.570 -0.199 0.000 3.793 108 I HA 0.254 4.426 4.170 0.003 0.000 0.315 108 I C 1.977 177.884 176.117 -0.350 0.000 1.275 108 I CA 0.466 61.650 61.300 -0.192 0.000 1.214 108 I CB 0.375 38.320 38.000 -0.092 0.000 1.018 108 I HN 0.147 nan 8.210 nan 0.000 0.439 109 K N 2.118 122.156 120.400 -0.604 0.000 2.057 109 K HA -0.063 4.259 4.320 0.003 0.000 0.206 109 K C 2.288 178.701 176.600 -0.311 0.000 1.050 109 K CA 1.635 57.431 56.287 -0.817 0.000 0.935 109 K CB -0.104 31.803 32.500 -0.988 0.000 0.715 109 K HN 0.478 nan 8.250 nan 0.000 0.439 110 A N 1.955 124.638 122.820 -0.229 0.000 1.883 110 A HA -0.253 4.068 4.320 0.003 0.000 0.217 110 A C 1.927 179.431 177.584 -0.134 0.000 1.186 110 A CA 2.030 53.981 52.037 -0.142 0.000 0.624 110 A CB -0.741 18.182 19.000 -0.128 0.000 0.822 110 A HN 0.657 nan 8.150 nan 0.000 0.444 111 E N -0.357 119.755 120.200 -0.147 0.000 2.085 111 E HA -0.231 4.121 4.350 0.003 0.000 0.194 111 E C 1.545 177.965 176.600 -0.301 0.000 0.994 111 E CA 1.308 57.590 56.400 -0.196 0.000 0.801 111 E CB -0.536 29.082 29.700 -0.136 0.000 0.743 111 E HN 0.533 nan 8.360 nan 0.000 0.453 112 N N 1.166 119.825 118.700 -0.069 0.000 2.244 112 N HA -0.120 4.621 4.740 0.003 0.000 0.183 112 N C 1.491 177.114 175.510 0.189 0.000 1.016 112 N CA 1.078 54.246 53.050 0.197 0.000 0.866 112 N CB -0.051 38.725 38.487 0.482 0.000 0.980 112 N HN 0.403 nan 8.380 nan 0.000 0.430 113 E N 0.491 120.741 120.200 0.083 0.000 2.409 113 E HA -0.067 4.285 4.350 0.003 0.000 0.198 113 E C 1.497 178.014 176.600 -0.139 0.000 1.024 113 E CA 0.413 56.763 56.400 -0.083 0.000 0.861 113 E CB 0.193 29.833 29.700 -0.100 0.000 0.788 113 E HN 0.203 nan 8.360 nan 0.000 0.521 114 K N -0.060 120.206 120.400 -0.225 0.000 2.155 114 K HA -0.025 4.297 4.320 0.003 0.000 0.203 114 K C 0.437 176.943 176.600 -0.157 0.000 1.052 114 K CA 0.622 56.768 56.287 -0.235 0.000 0.948 114 K CB -0.391 31.911 32.500 -0.329 0.000 0.728 114 K HN 0.196 nan 8.250 nan 0.000 0.448 115 Y N 1.315 121.625 120.300 0.016 0.000 2.397 115 Y HA 0.392 4.944 4.550 0.003 0.000 0.335 115 Y C 1.081 176.965 175.900 -0.026 0.000 1.213 115 Y CA -0.753 57.357 58.100 0.016 0.000 1.391 115 Y CB -0.073 38.424 38.460 0.060 0.000 1.293 115 Y HN 0.233 nan 8.280 nan 0.000 0.557 116 E N 0.945 121.229 120.200 0.141 0.000 2.151 116 E HA 0.466 4.818 4.350 0.003 0.000 0.275 116 E C 1.096 177.680 176.600 -0.027 0.000 0.936 116 E CA -0.240 56.159 56.400 -0.002 0.000 0.777 116 E CB 0.907 30.571 29.700 -0.060 0.000 1.108 116 E HN 0.864 nan 8.360 nan 0.000 0.401 117 G N 0.891 109.654 108.800 -0.061 0.000 2.553 117 G HA2 -0.373 3.589 3.960 0.003 0.000 0.218 117 G HA3 -0.373 3.589 3.960 0.003 0.000 0.218 117 G C 1.493 176.308 174.900 -0.142 0.000 1.195 117 G CA 1.446 46.504 45.100 -0.071 0.000 0.779 117 G HN 0.680 nan 8.290 nan 0.000 0.577 118 Q N -0.670 118.951 119.800 -0.299 0.000 2.045 118 Q HA -0.227 4.115 4.340 0.003 0.000 0.206 118 Q C 2.636 178.458 176.000 -0.298 0.000 0.991 118 Q CA 1.840 57.369 55.803 -0.456 0.000 0.851 118 Q CB -0.247 27.806 28.738 -1.141 0.000 0.911 118 Q HN 0.529 nan 8.270 nan 0.000 0.418 119 Q N 0.726 120.351 119.800 -0.292 0.000 2.084 119 Q HA -0.180 4.161 4.340 0.003 0.000 0.202 119 Q C 1.860 177.886 176.000 0.044 0.000 0.978 119 Q CA 1.203 57.028 55.803 0.037 0.000 0.844 119 Q CB -0.358 28.427 28.738 0.080 0.000 0.898 119 Q HN 0.359 nan 8.270 nan 0.000 0.426 120 L N -0.214 120.998 121.223 -0.017 0.000 2.012 120 L HA -0.141 4.201 4.340 0.003 0.000 0.210 120 L C 2.054 178.906 176.870 -0.031 0.000 1.073 120 L CA 1.804 56.603 54.840 -0.068 0.000 0.748 120 L CB -0.995 40.979 42.059 -0.143 0.000 0.891 120 L HN 0.470 nan 8.230 nan 0.000 0.431 121 L N -0.040 121.182 121.223 -0.001 0.000 2.042 121 L HA -0.103 4.239 4.340 0.003 0.000 0.210 121 L C 2.495 179.449 176.870 0.140 0.000 1.076 121 L CA 2.189 57.068 54.840 0.065 0.000 0.749 121 L CB -1.336 40.762 42.059 0.064 0.000 0.893 121 L HN 0.303 nan 8.230 nan 0.000 0.432 122 A N -0.759 122.115 122.820 0.090 0.000 1.877 122 A HA -0.205 4.116 4.320 0.003 0.000 0.216 122 A C 1.990 179.582 177.584 0.012 0.000 1.186 122 A CA 1.844 53.909 52.037 0.047 0.000 0.620 122 A CB -0.866 18.110 19.000 -0.040 0.000 0.822 122 A HN 0.547 nan 8.150 nan 0.000 0.443 123 D N -0.092 120.301 120.400 -0.011 0.000 2.178 123 D HA -0.072 4.570 4.640 0.003 0.000 0.202 123 D C 1.862 178.161 176.300 -0.002 0.000 0.974 123 D CA 0.840 54.827 54.000 -0.023 0.000 0.841 123 D CB -0.251 40.548 40.800 -0.002 0.000 0.953 123 D HN 0.456 nan 8.370 nan 0.000 0.478 124 L N 0.086 121.317 121.223 0.012 0.000 2.179 124 L HA -0.074 4.267 4.340 0.003 0.000 0.208 124 L C 2.365 179.246 176.870 0.018 0.000 1.096 124 L CA 0.373 55.218 54.840 0.007 0.000 0.779 124 L CB 0.020 42.077 42.059 -0.004 0.000 0.922 124 L HN -0.078 nan 8.230 nan 0.000 0.443 125 V N -0.663 119.287 119.914 0.061 0.000 2.407 125 V HA -0.199 3.923 4.120 0.003 0.000 0.245 125 V C 2.313 178.396 176.094 -0.019 0.000 1.041 125 V CA 1.483 63.791 62.300 0.014 0.000 1.040 125 V CB -0.191 31.647 31.823 0.025 0.000 0.671 125 V HN 0.353 nan 8.190 nan 0.000 0.455 126 M N 0.333 119.943 119.600 0.016 0.000 2.156 126 M HA -0.054 4.428 4.480 0.003 0.000 0.264 126 M C 1.553 177.842 176.300 -0.018 0.000 1.067 126 M CA 1.335 56.626 55.300 -0.016 0.000 1.131 126 M CB -0.391 32.177 32.600 -0.053 0.000 1.368 126 M HN 0.316 nan 8.290 nan 0.000 0.416 127 N N 0.324 119.017 118.700 -0.012 0.000 2.449 127 N HA 0.058 4.800 4.740 0.003 0.000 0.191 127 N C -0.279 175.230 175.510 -0.002 0.000 1.161 127 N CA 0.217 53.265 53.050 -0.003 0.000 0.863 127 N CB 0.042 38.532 38.487 0.005 0.000 0.980 127 N HN 0.098 nan 8.380 nan 0.000 0.458 128 S N 1.021 116.715 115.700 -0.010 0.000 2.545 128 S HA 0.128 4.600 4.470 0.003 0.000 0.275 128 S C 1.203 175.796 174.600 -0.011 0.000 1.299 128 S CA -0.597 57.597 58.200 -0.010 0.000 1.048 128 S CB 1.728 64.916 63.200 -0.020 0.000 0.938 128 S HN 0.128 nan 8.310 nan 0.000 0.496 129 E N 1.791 121.988 120.200 -0.006 0.000 2.072 129 E HA -0.040 4.312 4.350 0.003 0.000 0.191 129 E C 0.339 176.932 176.600 -0.011 0.000 0.985 129 E CA 1.113 57.509 56.400 -0.005 0.000 0.801 129 E CB 0.083 29.782 29.700 -0.000 0.000 0.750 129 E HN 0.606 nan 8.360 nan 0.000 0.452 130 E N 0.971 121.162 120.200 -0.014 0.000 2.239 130 E HA 0.265 4.617 4.350 0.003 0.000 0.261 130 E C 0.063 176.645 176.600 -0.030 0.000 1.016 130 E CA -0.561 55.827 56.400 -0.019 0.000 0.882 130 E CB 1.308 30.998 29.700 -0.016 0.000 1.190 130 E HN -0.056 nan 8.360 nan 0.000 0.415 131 K N 0.273 120.652 120.400 -0.036 0.000 2.230 131 K HA 0.250 4.572 4.320 0.003 0.000 0.253 131 K C -0.364 176.205 176.600 -0.051 0.000 1.008 131 K CA -0.188 56.068 56.287 -0.052 0.000 0.910 131 K CB 0.610 33.079 32.500 -0.050 0.000 0.994 131 K HN 0.142 nan 8.250 nan 0.000 0.495 132 V N 1.274 121.146 119.914 -0.070 0.000 2.604 132 V HA 0.192 4.314 4.120 0.003 0.000 0.305 132 V C -0.305 175.758 176.094 -0.051 0.000 1.043 132 V CA -0.862 61.403 62.300 -0.058 0.000 0.888 132 V CB 2.041 33.828 31.823 -0.060 0.000 0.995 132 V HN 0.742 nan 8.190 nan 0.000 0.429 133 T N 5.678 120.218 114.554 -0.025 0.000 2.767 133 T HA 0.602 4.954 4.350 0.003 0.000 0.288 133 T C -0.167 174.539 174.700 0.009 0.000 0.963 133 T CA -0.010 62.091 62.100 0.001 0.000 1.019 133 T CB 0.450 69.331 68.868 0.021 0.000 0.923 133 T HN 0.389 nan 8.240 nan 0.000 0.468 134 I N 2.584 123.169 120.570 0.026 0.000 2.321 134 I HA 0.295 4.466 4.170 0.003 0.000 0.291 134 I C 0.314 176.463 176.117 0.053 0.000 0.998 134 I CA -0.587 60.739 61.300 0.044 0.000 1.227 134 I CB 0.982 39.028 38.000 0.076 0.000 1.368 134 I HN 0.586 nan 8.210 nan 0.000 0.466 135 C N 8.349 127.673 119.300 0.040 0.000 2.203 135 C HA 0.531 4.993 4.460 0.003 0.000 0.325 135 C C 0.157 175.169 174.990 0.036 0.000 1.156 135 C CA -0.371 58.671 59.018 0.041 0.000 1.597 135 C CB -0.613 27.140 27.740 0.021 0.000 2.148 135 C HN 0.551 nan 8.230 nan 0.000 0.472 136 V N 6.872 126.813 119.914 0.044 0.000 2.383 136 V HA 0.414 4.535 4.120 0.003 0.000 0.275 136 V C 1.154 177.270 176.094 0.036 0.000 1.036 136 V CA 0.134 62.457 62.300 0.038 0.000 0.889 136 V CB 1.243 33.089 31.823 0.039 0.000 0.985 136 V HN 0.913 nan 8.190 nan 0.000 0.459 137 T N 0.318 114.885 114.554 0.023 0.000 3.145 137 T HA 0.483 4.835 4.350 0.003 0.000 0.281 137 T C 0.548 175.252 174.700 0.006 0.000 1.003 137 T CA 0.342 62.448 62.100 0.010 0.000 0.901 137 T CB 0.467 69.319 68.868 -0.027 0.000 1.112 137 T HN 0.832 nan 8.240 nan 0.000 0.535 138 G N 1.357 110.157 108.800 0.001 0.000 3.135 138 G HA2 0.714 4.675 3.960 0.003 0.000 0.278 138 G HA3 0.714 4.675 3.960 0.003 0.000 0.278 138 G C -3.106 171.795 174.900 0.002 0.000 1.302 138 G CA -1.857 43.224 45.100 -0.031 0.000 0.880 138 G HN 0.004 nan 8.290 nan 0.000 0.574 139 P HA 0.165 nan 4.420 nan 0.000 0.270 139 P C 0.455 177.793 177.300 0.064 0.000 1.221 139 P CA -0.058 63.070 63.100 0.047 0.000 0.788 139 P CB 0.683 32.383 31.700 0.001 0.000 0.904 140 L N 0.528 121.821 121.223 0.116 0.000 2.629 140 L HA 0.020 4.362 4.340 0.003 0.000 0.230 140 L C 1.798 178.728 176.870 0.099 0.000 1.151 140 L CA 0.435 55.318 54.840 0.073 0.000 0.924 140 L CB -0.512 41.562 42.059 0.026 0.000 1.137 140 L HN 0.342 nan 8.230 nan 0.000 0.457 141 S N 0.384 116.174 115.700 0.149 0.000 2.387 141 S HA -0.178 4.294 4.470 0.003 0.000 0.230 141 S C 1.691 176.373 174.600 0.136 0.000 1.035 141 S CA 1.507 59.811 58.200 0.173 0.000 1.014 141 S CB -0.204 63.156 63.200 0.266 0.000 0.836 141 S HN 0.576 nan 8.310 nan 0.000 0.466 142 N N 1.001 119.749 118.700 0.079 0.000 2.216 142 N HA -0.002 4.739 4.740 0.003 0.000 0.183 142 N C 1.777 177.343 175.510 0.094 0.000 1.017 142 N CA 0.919 54.002 53.050 0.056 0.000 0.861 142 N CB -0.508 37.976 38.487 -0.005 0.000 0.986 142 N HN 0.253 nan 8.380 nan 0.000 0.428 143 V N 1.874 121.838 119.914 0.083 0.000 2.358 143 V HA -0.119 4.003 4.120 0.003 0.000 0.246 143 V C 2.540 178.672 176.094 0.063 0.000 1.047 143 V CA 1.630 63.984 62.300 0.089 0.000 1.035 143 V CB -0.932 30.961 31.823 0.117 0.000 0.658 143 V HN 0.251 nan 8.190 nan 0.000 0.452 144 A N -0.898 121.973 122.820 0.085 0.000 1.902 144 A HA -0.284 4.037 4.320 0.003 0.000 0.217 144 A C 1.960 179.594 177.584 0.084 0.000 1.181 144 A CA 1.984 54.066 52.037 0.074 0.000 0.623 144 A CB -0.886 18.165 19.000 0.086 0.000 0.818 144 A HN 0.727 nan 8.150 nan 0.000 0.443 145 W N 0.159 121.420 121.300 -0.064 0.000 2.355 145 W HA -0.233 4.428 4.660 0.003 0.000 0.309 145 W C 2.370 178.811 176.519 -0.131 0.000 1.206 145 W CA 2.057 59.357 57.345 -0.075 0.000 1.284 145 W CB -0.585 28.844 29.460 -0.051 0.000 1.145 145 W HN 0.362 nan 8.180 nan 0.000 0.502 146 C N 0.241 119.587 119.300 0.078 0.000 2.413 146 C HA -0.204 4.258 4.460 0.003 0.000 0.277 146 C C 2.673 177.449 174.990 -0.357 0.000 1.265 146 C CA 1.170 59.995 59.018 -0.322 0.000 1.752 146 C CB -1.534 25.474 27.740 -1.221 0.000 1.998 146 C HN 0.366 nan 8.230 nan 0.000 0.489 147 I N 1.028 121.475 120.570 -0.205 0.000 2.179 147 I HA -0.187 3.984 4.170 0.003 0.000 0.242 147 I C 2.165 178.230 176.117 -0.087 0.000 1.088 147 I CA 1.570 62.865 61.300 -0.009 0.000 1.357 147 I CB -0.565 37.472 38.000 0.061 0.000 1.051 147 I HN 0.316 nan 8.210 nan 0.000 0.409 148 D N 0.864 121.158 120.400 -0.177 0.000 2.117 148 D HA -0.164 4.478 4.640 0.003 0.000 0.197 148 D C 2.167 178.250 176.300 -0.362 0.000 0.987 148 D CA 1.290 55.148 54.000 -0.236 0.000 0.829 148 D CB -0.129 40.514 40.800 -0.260 0.000 0.961 148 D HN 0.102 nan 8.370 nan 0.000 0.460 149 K N -0.460 119.588 120.400 -0.587 0.000 2.076 149 K HA -0.011 4.310 4.320 0.003 0.000 0.204 149 K C 1.425 177.571 176.600 -0.757 0.000 1.051 149 K CA 0.869 56.663 56.287 -0.821 0.000 0.949 149 K CB -0.246 31.443 32.500 -1.352 0.000 0.726 149 K HN 0.288 nan 8.250 nan 0.000 0.443 150 Y N -0.897 119.271 120.300 -0.220 0.000 2.481 150 Y HA 0.299 4.851 4.550 0.003 0.000 0.247 150 Y C 1.305 177.209 175.900 0.007 0.000 1.151 150 Y CA -0.125 57.932 58.100 -0.071 0.000 1.238 150 Y CB 0.284 38.745 38.460 0.001 0.000 1.179 150 Y HN 0.131 nan 8.280 nan 0.000 0.524 151 G N 1.403 110.263 108.800 0.099 0.000 2.627 151 G HA2 -0.420 3.542 3.960 0.003 0.000 0.312 151 G HA3 -0.420 3.542 3.960 0.003 0.000 0.312 151 G C 1.124 176.123 174.900 0.165 0.000 1.299 151 G CA 0.904 46.063 45.100 0.099 0.000 0.989 151 G HN 0.435 nan 8.290 nan 0.000 0.547 152 E N 0.414 120.675 120.200 0.103 0.000 2.267 152 E HA -0.120 4.231 4.350 0.003 0.000 0.197 152 E C 2.739 179.396 176.600 0.095 0.000 0.998 152 E CA 1.340 57.790 56.400 0.084 0.000 0.830 152 E CB -0.187 29.540 29.700 0.045 0.000 0.751 152 E HN 0.314 nan 8.360 nan 0.000 0.491 153 K N 0.145 120.627 120.400 0.135 0.000 2.209 153 K HA -0.139 4.183 4.320 0.003 0.000 0.204 153 K C 1.575 178.261 176.600 0.143 0.000 1.048 153 K CA 1.218 57.582 56.287 0.129 0.000 0.940 153 K CB -0.438 32.166 32.500 0.172 0.000 0.729 153 K HN 0.309 nan 8.250 nan 0.000 0.451 154 F N 1.476 121.455 119.950 0.048 0.000 2.208 154 F HA -0.068 4.460 4.527 0.003 0.000 0.282 154 F C 2.608 178.420 175.800 0.020 0.000 1.071 154 F CA 1.831 59.844 58.000 0.023 0.000 1.228 154 F CB -0.906 38.135 39.000 0.068 0.000 1.088 154 F HN 0.200 nan 8.300 nan 0.000 0.512 155 T N -1.310 113.215 114.554 -0.048 0.000 2.822 155 T HA -0.202 4.150 4.350 0.003 0.000 0.270 155 T C 2.075 176.681 174.700 -0.157 0.000 1.064 155 T CA 1.557 63.559 62.100 -0.164 0.000 1.131 155 T CB -1.269 67.623 68.868 0.041 0.000 0.858 155 T HN 0.418 nan 8.240 nan 0.000 0.483 156 S N 0.931 116.574 115.700 -0.094 0.000 2.453 156 S HA 0.096 4.567 4.470 0.003 0.000 0.231 156 S C 1.786 176.324 174.600 -0.103 0.000 1.005 156 S CA 0.021 58.180 58.200 -0.069 0.000 0.949 156 S CB -0.207 62.976 63.200 -0.027 0.000 0.774 156 S HN 0.365 nan 8.310 nan 0.000 0.510 157 K N 1.282 121.580 120.400 -0.169 0.000 2.374 157 K HA 0.337 4.659 4.320 0.003 0.000 0.196 157 K C -0.302 176.168 176.600 -0.217 0.000 1.023 157 K CA 0.027 56.213 56.287 -0.168 0.000 1.103 157 K CB 0.516 32.921 32.500 -0.158 0.000 0.848 157 K HN 0.301 nan 8.250 nan 0.000 0.528 158 V N 2.014 121.764 119.914 -0.272 0.000 2.364 158 V HA 0.058 4.180 4.120 0.003 0.000 0.272 158 V C 1.536 177.560 176.094 -0.116 0.000 1.036 158 V CA -0.206 61.950 62.300 -0.240 0.000 0.880 158 V CB 1.509 33.139 31.823 -0.322 0.000 0.991 158 V HN 0.131 nan 8.190 nan 0.000 0.460 159 E N 4.297 124.452 120.200 -0.074 0.000 2.051 159 E HA -0.131 4.221 4.350 0.003 0.000 0.192 159 E C 0.622 177.220 176.600 -0.003 0.000 0.991 159 E CA 1.788 58.169 56.400 -0.031 0.000 0.799 159 E CB 0.290 29.980 29.700 -0.018 0.000 0.748 159 E HN 0.925 nan 8.360 nan 0.000 0.449 160 E N -3.164 117.041 120.200 0.007 0.000 2.398 160 E HA 0.229 4.580 4.350 0.003 0.000 0.280 160 E C -1.573 175.061 176.600 0.056 0.000 1.122 160 E CA -0.778 55.652 56.400 0.049 0.000 0.873 160 E CB 0.098 29.854 29.700 0.093 0.000 1.294 160 E HN -0.019 nan 8.360 nan 0.000 0.435 161 C N 1.914 121.258 119.300 0.074 0.000 2.281 161 C HA 0.567 5.029 4.460 0.003 0.000 0.325 161 C C -0.399 174.655 174.990 0.105 0.000 1.282 161 C CA -0.269 58.791 59.018 0.072 0.000 1.640 161 C CB 0.523 28.287 27.740 0.041 0.000 2.288 161 C HN 0.443 nan 8.230 nan 0.000 0.507 162 V N 7.164 127.149 119.914 0.119 0.000 2.328 162 V HA 0.463 4.585 4.120 0.003 0.000 0.278 162 V C -0.024 176.150 176.094 0.133 0.000 1.021 162 V CA -0.087 62.308 62.300 0.158 0.000 0.838 162 V CB 0.770 32.717 31.823 0.207 0.000 0.999 162 V HN 0.689 nan 8.190 nan 0.000 0.447 163 I N 5.212 125.880 120.570 0.163 0.000 2.493 163 I HA 0.511 4.682 4.170 0.003 0.000 0.298 163 I C -0.149 176.095 176.117 0.211 0.000 0.998 163 I CA -0.574 60.815 61.300 0.150 0.000 1.137 163 I CB 1.944 40.013 38.000 0.115 0.000 1.310 163 I HN 0.428 nan 8.210 nan 0.000 0.445 164 M N 5.228 124.924 119.600 0.159 0.000 2.101 164 M HA 0.712 5.194 4.480 0.003 0.000 0.340 164 M C -0.440 175.974 176.300 0.190 0.000 1.057 164 M CA -0.087 55.316 55.300 0.170 0.000 0.984 164 M CB 0.352 33.005 32.600 0.088 0.000 1.560 164 M HN 0.852 nan 8.290 nan 0.000 0.435 165 G N 2.319 111.249 108.800 0.217 0.000 2.340 165 G HA2 0.503 4.464 3.960 0.003 0.000 0.300 165 G HA3 0.503 4.464 3.960 0.003 0.000 0.300 165 G C -0.627 174.390 174.900 0.195 0.000 1.488 165 G CA 0.347 45.581 45.100 0.223 0.000 0.878 165 G HN 1.333 nan 8.290 nan 0.000 0.618 166 G N -1.138 107.750 108.800 0.146 0.000 2.795 166 G HA2 0.533 4.495 3.960 0.003 0.000 0.664 166 G HA3 0.533 4.495 3.960 0.003 0.000 0.664 166 G C -0.011 174.902 174.900 0.022 0.000 1.381 166 G CA 0.742 45.872 45.100 0.049 0.000 0.853 166 G HN 2.728 nan 8.290 nan 0.000 0.545 167 A N -0.985 121.817 122.820 -0.030 0.000 2.509 167 A HA 0.783 5.105 4.320 0.003 0.000 0.282 167 A C 0.482 178.032 177.584 -0.058 0.000 1.054 167 A CA 0.550 52.572 52.037 -0.025 0.000 0.820 167 A CB 1.392 20.383 19.000 -0.016 0.000 1.333 167 A HN 1.855 nan 8.150 nan 0.000 0.409 168 V N 1.196 121.074 119.914 -0.061 0.000 2.403 168 V HA 0.066 4.187 4.120 0.003 0.000 0.239 168 V C 1.100 177.158 176.094 -0.059 0.000 1.041 168 V CA 1.632 63.885 62.300 -0.079 0.000 1.051 168 V CB -0.121 31.647 31.823 -0.092 0.000 0.704 168 V HN 0.774 nan 8.190 nan 0.000 0.472 169 D N 0.082 120.457 120.400 -0.042 0.000 2.431 169 D HA 0.239 4.881 4.640 0.003 0.000 0.213 169 D C 0.189 176.480 176.300 -0.015 0.000 1.130 169 D CA 0.508 54.490 54.000 -0.031 0.000 0.834 169 D CB 1.208 41.990 40.800 -0.030 0.000 0.985 169 D HN 0.443 nan 8.370 nan 0.000 0.504 170 V N -3.621 116.288 119.914 -0.007 0.000 3.126 170 V HA 0.875 4.997 4.120 0.003 0.000 0.314 170 V C 0.368 176.474 176.094 0.020 0.000 1.138 170 V CA -1.256 61.051 62.300 0.012 0.000 1.034 170 V CB 1.173 33.010 31.823 0.023 0.000 1.075 170 V HN -0.031 nan 8.190 nan 0.000 0.442 171 R N 0.304 120.832 120.500 0.047 0.000 2.774 171 R HA 0.726 5.068 4.340 0.003 0.000 0.269 171 R C 0.759 177.096 176.300 0.062 0.000 1.068 171 R CA 0.339 56.482 56.100 0.071 0.000 1.180 171 R CB -0.442 29.941 30.300 0.138 0.000 1.077 171 R HN 2.010 nan 8.270 nan 0.000 0.513 172 G N -0.400 108.406 108.800 0.011 0.000 2.531 172 G HA2 0.331 4.293 3.960 0.003 0.000 0.253 172 G HA3 0.331 4.293 3.960 0.003 0.000 0.253 172 G C 0.258 175.071 174.900 -0.145 0.000 1.439 172 G CA 0.288 45.336 45.100 -0.087 0.000 1.056 172 G HN 0.984 nan 8.290 nan 0.000 0.555 173 N N -2.244 116.232 118.700 -0.372 0.000 2.167 173 N HA 0.071 4.813 4.740 0.003 0.000 0.234 173 N C -0.648 174.353 175.510 -0.848 0.000 1.312 173 N CA -0.207 52.557 53.050 -0.477 0.000 0.861 173 N CB 0.738 39.317 38.487 0.153 0.000 1.217 173 N HN 0.176 nan 8.380 nan 0.000 0.504 174 V N 2.051 121.293 119.914 -1.120 0.000 2.304 174 V HA 0.411 4.532 4.120 0.003 0.000 0.262 174 V C -1.026 174.517 176.094 -0.919 0.000 1.061 174 V CA -0.384 61.248 62.300 -1.114 0.000 0.872 174 V CB -0.856 30.047 31.823 -1.532 0.000 1.077 174 V HN 0.098 nan 8.190 nan 0.000 0.480 175 F N 5.923 125.856 119.950 -0.028 0.000 2.325 175 F HA 0.673 5.202 4.527 0.003 0.000 0.369 175 F C 0.023 175.828 175.800 0.008 0.000 1.095 175 F CA -0.522 57.469 58.000 -0.015 0.000 1.082 175 F CB 0.822 39.859 39.000 0.061 0.000 1.289 175 F HN 0.191 nan 8.300 nan 0.000 0.462 176 L N 3.170 124.435 121.223 0.071 0.000 2.283 176 L HA 0.513 4.855 4.340 0.003 0.000 0.259 176 L C -1.728 175.174 176.870 0.053 0.000 1.027 176 L CA -2.130 52.747 54.840 0.062 0.000 0.828 176 L CB 1.976 44.035 42.059 -0.001 0.000 1.380 176 L HN 0.158 nan 8.230 nan 0.000 0.425 177 P HA -0.121 nan 4.420 nan 0.000 0.220 177 P C 1.112 178.426 177.300 0.024 0.000 1.148 177 P CA 0.962 64.086 63.100 0.040 0.000 0.803 177 P CB 0.226 31.950 31.700 0.038 0.000 0.782 178 S N -2.511 113.198 115.700 0.016 0.000 2.605 178 S HA 0.101 4.573 4.470 0.003 0.000 0.217 178 S C 0.795 175.387 174.600 -0.014 0.000 0.958 178 S CA -0.018 58.187 58.200 0.007 0.000 0.919 178 S CB -1.128 62.082 63.200 0.017 0.000 0.780 178 S HN 0.214 nan 8.310 nan 0.000 0.507 179 T N -0.599 113.932 114.554 -0.038 0.000 2.940 179 T HA 0.538 4.889 4.350 0.003 0.000 0.288 179 T C -0.114 174.567 174.700 -0.032 0.000 1.045 179 T CA -0.254 61.798 62.100 -0.080 0.000 1.018 179 T CB 1.729 70.460 68.868 -0.229 0.000 1.151 179 T HN 0.109 nan 8.240 nan 0.000 0.529 180 D N -1.526 118.850 120.400 -0.040 0.000 2.395 180 D HA 0.234 4.875 4.640 0.003 0.000 0.213 180 D C 1.527 177.855 176.300 0.047 0.000 1.110 180 D CA 0.308 54.311 54.000 0.005 0.000 0.835 180 D CB -0.514 40.281 40.800 -0.008 0.000 0.965 180 D HN 1.244 nan 8.370 nan 0.000 0.505 181 G N 0.616 109.429 108.800 0.021 0.000 2.162 181 G HA2 -0.347 3.615 3.960 0.003 0.000 0.260 181 G HA3 -0.347 3.615 3.960 0.003 0.000 0.260 181 G C 1.061 175.947 174.900 -0.023 0.000 0.976 181 G CA 0.961 46.113 45.100 0.088 0.000 0.655 181 G HN 0.619 nan 8.290 nan 0.000 0.533 182 T N -2.652 111.856 114.554 -0.077 0.000 3.081 182 T HA 0.666 5.017 4.350 0.003 0.000 0.250 182 T C 1.120 175.745 174.700 -0.125 0.000 1.100 182 T CA 1.397 63.454 62.100 -0.071 0.000 1.038 182 T CB 0.570 69.407 68.868 -0.050 0.000 0.962 182 T HN 1.613 nan 8.240 nan 0.000 0.516 183 A N 1.069 123.757 122.820 -0.219 0.000 2.306 183 A HA 0.664 4.986 4.320 0.003 0.000 0.330 183 A C 0.005 177.411 177.584 -0.297 0.000 1.146 183 A CA -0.791 51.109 52.037 -0.228 0.000 0.827 183 A CB 1.027 19.881 19.000 -0.244 0.000 1.178 183 A HN 0.305 nan 8.150 nan 0.000 0.490 184 E N 1.049 121.153 120.200 -0.160 0.000 2.214 184 E HA 0.172 4.524 4.350 0.003 0.000 0.274 184 E C -0.068 176.510 176.600 -0.037 0.000 0.977 184 E CA -0.652 55.703 56.400 -0.074 0.000 0.827 184 E CB 0.773 30.506 29.700 0.055 0.000 1.130 184 E HN 0.718 nan 8.360 nan 0.000 0.394 185 W N 2.935 124.314 121.300 0.132 0.000 2.318 185 W HA -0.210 4.452 4.660 0.003 0.000 0.313 185 W C 1.864 178.499 176.519 0.193 0.000 1.221 185 W CA 1.238 58.702 57.345 0.198 0.000 1.266 185 W CB -0.253 29.487 29.460 0.466 0.000 1.150 185 W HN 0.566 nan 8.180 nan 0.000 0.496 186 N N -0.091 118.898 118.700 0.481 0.000 2.192 186 N HA -0.174 4.568 4.740 0.003 0.000 0.188 186 N C 1.451 177.136 175.510 0.292 0.000 1.013 186 N CA 1.624 54.896 53.050 0.371 0.000 0.863 186 N CB -0.548 38.114 38.487 0.291 0.000 0.990 186 N HN 0.098 nan 8.380 nan 0.000 0.430 187 I N -0.554 120.163 120.570 0.245 0.000 2.400 187 I HA -0.156 4.016 4.170 0.003 0.000 0.248 187 I C 2.038 178.252 176.117 0.161 0.000 1.109 187 I CA 0.517 61.942 61.300 0.209 0.000 1.425 187 I CB -1.376 36.730 38.000 0.176 0.000 1.094 187 I HN 0.057 nan 8.210 nan 0.000 0.425 188 Y N 0.651 120.921 120.300 -0.050 0.000 2.193 188 Y HA -0.301 4.250 4.550 0.003 0.000 0.285 188 Y C 2.594 178.440 175.900 -0.090 0.000 1.166 188 Y CA 1.486 59.478 58.100 -0.180 0.000 1.181 188 Y CB -0.599 37.568 38.460 -0.489 0.000 0.976 188 Y HN 0.171 nan 8.280 nan 0.000 0.520 189 W N 1.248 122.436 121.300 -0.187 0.000 2.321 189 W HA -0.200 4.461 4.660 0.003 0.000 0.306 189 W C 0.393 176.791 176.519 -0.201 0.000 1.217 189 W CA 2.357 59.556 57.345 -0.242 0.000 1.257 189 W CB 0.036 29.399 29.460 -0.161 0.000 1.145 189 W HN 0.122 nan 8.180 nan 0.000 0.509 190 D N -2.815 117.658 120.400 0.121 0.000 2.527 190 D HA 0.148 4.790 4.640 0.003 0.000 0.242 190 D C -2.128 174.203 176.300 0.052 0.000 1.285 190 D CA -1.524 52.494 54.000 0.031 0.000 0.886 190 D CB 0.786 41.720 40.800 0.223 0.000 1.402 190 D HN -0.170 nan 8.370 nan 0.000 0.528 191 P HA -0.094 nan 4.420 nan 0.000 0.215 191 P C 1.311 178.643 177.300 0.053 0.000 1.157 191 P CA 1.615 64.731 63.100 0.026 0.000 0.868 191 P CB 0.349 32.033 31.700 -0.026 0.000 0.788 192 A N -0.660 122.172 122.820 0.019 0.000 1.908 192 A HA -0.214 4.108 4.320 0.003 0.000 0.218 192 A C 2.374 179.994 177.584 0.061 0.000 1.181 192 A CA 2.380 54.437 52.037 0.032 0.000 0.627 192 A CB -1.619 17.384 19.000 0.005 0.000 0.818 192 A HN 0.133 nan 8.150 nan 0.000 0.445 193 S N -0.451 115.293 115.700 0.073 0.000 2.383 193 S HA 0.031 4.502 4.470 0.003 0.000 0.227 193 S C 2.261 176.913 174.600 0.087 0.000 1.026 193 S CA 1.029 59.282 58.200 0.088 0.000 0.981 193 S CB -0.387 62.884 63.200 0.118 0.000 0.818 193 S HN 0.795 nan 8.310 nan 0.000 0.472 194 A N 1.726 124.620 122.820 0.123 0.000 1.898 194 A HA -0.097 4.225 4.320 0.003 0.000 0.216 194 A C 2.032 179.765 177.584 0.248 0.000 1.181 194 A CA 1.497 53.639 52.037 0.174 0.000 0.620 194 A CB -0.460 18.708 19.000 0.280 0.000 0.819 194 A HN 0.409 nan 8.150 nan 0.000 0.442 195 K N -0.777 119.751 120.400 0.213 0.000 2.057 195 K HA -0.141 4.180 4.320 0.003 0.000 0.207 195 K C 2.048 178.751 176.600 0.172 0.000 1.049 195 K CA 1.834 58.254 56.287 0.221 0.000 0.931 195 K CB -0.339 32.246 32.500 0.142 0.000 0.714 195 K HN 0.476 nan 8.250 nan 0.000 0.440 196 T N 0.914 115.529 114.554 0.100 0.000 2.652 196 T HA -0.134 4.218 4.350 0.003 0.000 0.267 196 T C 1.912 176.632 174.700 0.033 0.000 1.039 196 T CA 1.627 63.761 62.100 0.056 0.000 1.153 196 T CB -0.213 68.677 68.868 0.037 0.000 0.863 196 T HN 0.002 nan 8.240 nan 0.000 0.428 197 V N 0.590 120.498 119.914 -0.009 0.000 2.295 197 V HA -0.122 4.000 4.120 0.003 0.000 0.246 197 V C 2.094 178.111 176.094 -0.128 0.000 1.049 197 V CA 1.703 63.939 62.300 -0.108 0.000 1.024 197 V CB -0.818 30.856 31.823 -0.248 0.000 0.648 197 V HN 0.457 nan 8.190 nan 0.000 0.447 198 F N 0.971 120.963 119.950 0.069 0.000 2.365 198 F HA 0.036 4.565 4.527 0.003 0.000 0.300 198 F C 2.237 178.061 175.800 0.039 0.000 1.090 198 F CA 1.085 59.131 58.000 0.077 0.000 1.408 198 F CB -0.394 38.676 39.000 0.116 0.000 1.060 198 F HN 0.264 nan 8.300 nan 0.000 0.534 199 G N -1.731 107.159 108.800 0.150 0.000 3.088 199 G HA2 -0.074 3.888 3.960 0.003 0.000 0.217 199 G HA3 -0.074 3.888 3.960 0.003 0.000 0.217 199 G C -0.044 174.745 174.900 -0.185 0.000 1.159 199 G CA -0.106 44.923 45.100 -0.118 0.000 0.760 199 G HN 0.300 nan 8.290 nan 0.000 0.550 200 C N 3.850 123.106 119.300 -0.074 0.000 2.520 200 C HA 0.449 4.910 4.460 0.003 0.000 0.369 200 C C -1.788 173.160 174.990 -0.069 0.000 1.244 200 C CA -2.447 56.535 59.018 -0.059 0.000 1.677 200 C CB 0.042 27.778 27.740 -0.007 0.000 2.324 200 C HN 0.237 nan 8.230 nan 0.000 0.557 201 P HA 0.381 nan 4.420 nan 0.000 0.287 201 P C 0.483 177.768 177.300 -0.026 0.000 1.281 201 P CA 0.759 63.818 63.100 -0.068 0.000 0.781 201 P CB 1.182 32.833 31.700 -0.082 0.000 0.903 202 G N 1.771 110.567 108.800 -0.007 0.000 2.260 202 G HA2 -0.126 3.836 3.960 0.003 0.000 0.179 202 G HA3 -0.126 3.836 3.960 0.003 0.000 0.179 202 G C -0.798 174.107 174.900 0.009 0.000 1.002 202 G CA -0.311 44.791 45.100 0.004 0.000 0.677 202 G HN 0.573 nan 8.290 nan 0.000 0.486 203 L N 1.272 122.504 121.223 0.014 0.000 2.362 203 L HA 0.818 5.160 4.340 0.003 0.000 0.275 203 L C 0.246 177.145 176.870 0.048 0.000 0.998 203 L CA -1.155 53.698 54.840 0.021 0.000 0.820 203 L CB 1.630 43.704 42.059 0.026 0.000 1.270 203 L HN 0.226 nan 8.230 nan 0.000 0.415 204 R N 4.560 125.100 120.500 0.066 0.000 2.221 204 R HA 0.554 4.896 4.340 0.003 0.000 0.327 204 R C -0.903 175.483 176.300 0.143 0.000 1.033 204 R CA -0.407 55.775 56.100 0.137 0.000 0.887 204 R CB 0.535 30.913 30.300 0.130 0.000 1.057 204 R HN 0.672 nan 8.270 nan 0.000 0.455 205 R N 4.666 125.281 120.500 0.192 0.000 2.494 205 R HA 0.450 4.791 4.340 0.003 0.000 0.305 205 R C -0.712 175.734 176.300 0.243 0.000 0.959 205 R CA -0.845 55.355 56.100 0.168 0.000 0.864 205 R CB 1.733 32.104 30.300 0.119 0.000 1.159 205 R HN 0.453 nan 8.270 nan 0.000 0.446 206 I N 4.067 124.742 120.570 0.175 0.000 2.382 206 I HA 0.281 4.453 4.170 0.003 0.000 0.285 206 I C -0.204 175.966 176.117 0.089 0.000 1.007 206 I CA -0.406 60.949 61.300 0.092 0.000 1.142 206 I CB 1.542 39.532 38.000 -0.017 0.000 1.289 206 I HN 0.647 nan 8.210 nan 0.000 0.453 207 M N 6.948 126.573 119.600 0.041 0.000 2.066 207 M HA 0.428 4.910 4.480 0.003 0.000 0.340 207 M C -1.627 174.636 176.300 -0.061 0.000 1.053 207 M CA -0.462 54.900 55.300 0.104 0.000 0.983 207 M CB 0.850 33.563 32.600 0.187 0.000 1.520 207 M HN 0.307 nan 8.290 nan 0.000 0.428 208 F N 4.039 123.996 119.950 0.011 0.000 2.384 208 F HA 0.266 4.795 4.527 0.003 0.000 0.359 208 F C 0.876 176.691 175.800 0.025 0.000 1.143 208 F CA -0.180 57.813 58.000 -0.012 0.000 1.216 208 F CB 0.496 39.476 39.000 -0.032 0.000 1.512 208 F HN 0.605 nan 8.300 nan 0.000 0.573 209 S N 1.884 117.637 115.700 0.088 0.000 2.652 209 S HA 0.342 4.813 4.470 0.003 0.000 0.267 209 S C 1.353 176.004 174.600 0.085 0.000 1.201 209 S CA -0.807 57.441 58.200 0.081 0.000 0.996 209 S CB 0.750 63.958 63.200 0.013 0.000 1.054 209 S HN 0.553 nan 8.310 nan 0.000 0.561 210 L N 0.346 121.612 121.223 0.072 0.000 2.191 210 L HA -0.131 4.211 4.340 0.003 0.000 0.212 210 L C 1.895 178.796 176.870 0.052 0.000 1.103 210 L CA 1.393 56.277 54.840 0.073 0.000 0.769 210 L CB -1.148 40.954 42.059 0.073 0.000 0.908 210 L HN 0.664 nan 8.230 nan 0.000 0.438 211 D N -0.114 120.302 120.400 0.027 0.000 2.158 211 D HA -0.203 4.438 4.640 0.003 0.000 0.197 211 D C 2.260 178.568 176.300 0.014 0.000 0.995 211 D CA 1.789 55.795 54.000 0.010 0.000 0.846 211 D CB -0.037 40.753 40.800 -0.017 0.000 0.941 211 D HN 0.414 nan 8.370 nan 0.000 0.456 212 S N -1.153 114.561 115.700 0.023 0.000 2.499 212 S HA -0.048 4.423 4.470 0.003 0.000 0.225 212 S C 1.968 176.618 174.600 0.084 0.000 1.050 212 S CA 0.758 58.982 58.200 0.040 0.000 0.928 212 S CB -0.540 62.661 63.200 0.002 0.000 0.803 212 S HN 0.317 nan 8.310 nan 0.000 0.506 213 T N 0.445 115.061 114.554 0.103 0.000 2.995 213 T HA 0.095 4.447 4.350 0.003 0.000 0.269 213 T C 1.422 176.149 174.700 0.045 0.000 1.091 213 T CA 0.853 62.998 62.100 0.076 0.000 1.128 213 T CB -0.542 68.379 68.868 0.088 0.000 0.891 213 T HN 0.272 nan 8.240 nan 0.000 0.492 214 N N 1.905 120.635 118.700 0.050 0.000 2.457 214 N HA -0.010 4.731 4.740 0.003 0.000 0.180 214 N C 1.886 177.414 175.510 0.030 0.000 1.050 214 N CA 1.444 54.520 53.050 0.043 0.000 0.906 214 N CB -0.324 38.193 38.487 0.050 0.000 0.968 214 N HN 0.786 nan 8.380 nan 0.000 0.445 215 T N -2.568 112.003 114.554 0.028 0.000 3.129 215 T HA 0.163 4.515 4.350 0.003 0.000 0.251 215 T C 0.472 175.182 174.700 0.017 0.000 1.117 215 T CA -0.020 62.094 62.100 0.023 0.000 1.034 215 T CB -0.128 68.755 68.868 0.026 0.000 0.968 215 T HN -0.199 nan 8.240 nan 0.000 0.526 216 V N 3.901 123.819 119.914 0.006 0.000 2.380 216 V HA 0.412 4.534 4.120 0.003 0.000 0.268 216 V C -2.424 173.664 176.094 -0.011 0.000 1.008 216 V CA -1.865 60.432 62.300 -0.005 0.000 0.823 216 V CB 1.062 32.856 31.823 -0.049 0.000 1.053 216 V HN 0.341 nan 8.190 nan 0.000 0.446 217 P HA 0.437 nan 4.420 nan 0.000 0.286 217 P C -0.790 176.454 177.300 -0.094 0.000 1.261 217 P CA -0.397 62.680 63.100 -0.039 0.000 0.821 217 P CB 2.546 34.229 31.700 -0.029 0.000 1.013 218 V N 4.482 124.302 119.914 -0.156 0.000 2.311 218 V HA 0.262 4.384 4.120 0.003 0.000 0.275 218 V C 0.802 176.764 176.094 -0.220 0.000 1.022 218 V CA -0.576 61.544 62.300 -0.300 0.000 0.830 218 V CB 0.516 31.926 31.823 -0.689 0.000 1.012 218 V HN 0.504 nan 8.190 nan 0.000 0.452 219 R N 2.529 122.968 120.500 -0.101 0.000 2.532 219 R HA 0.439 4.780 4.340 0.003 0.000 0.272 219 R C 1.437 177.737 176.300 0.001 0.000 1.032 219 R CA -0.410 55.666 56.100 -0.039 0.000 1.089 219 R CB 0.992 31.286 30.300 -0.009 0.000 1.098 219 R HN 0.600 nan 8.270 nan 0.000 0.526 220 S N 2.141 117.839 115.700 -0.003 0.000 2.372 220 S HA -0.131 4.341 4.470 0.003 0.000 0.227 220 S C -0.971 173.645 174.600 0.027 0.000 1.044 220 S CA 1.771 59.977 58.200 0.010 0.000 1.050 220 S CB -0.810 62.396 63.200 0.009 0.000 0.901 220 S HN 0.518 nan 8.310 nan 0.000 0.447 221 P HA -0.141 nan 4.420 nan 0.000 0.215 221 P C 1.259 178.582 177.300 0.038 0.000 1.157 221 P CA 1.046 64.165 63.100 0.032 0.000 0.874 221 P CB -0.090 31.632 31.700 0.036 0.000 0.790 222 Y N 0.480 120.758 120.300 -0.038 0.000 2.145 222 Y HA -0.207 4.344 4.550 0.003 0.000 0.286 222 Y C 2.076 178.005 175.900 0.049 0.000 1.145 222 Y CA 1.354 59.428 58.100 -0.043 0.000 1.148 222 Y CB -1.108 37.303 38.460 -0.082 0.000 0.981 222 Y HN -0.295 nan 8.280 nan 0.000 0.507 223 V N 0.869 120.771 119.914 -0.020 0.000 2.332 223 V HA -0.359 3.762 4.120 0.003 0.000 0.248 223 V C 2.212 178.390 176.094 0.141 0.000 1.055 223 V CA 2.350 64.702 62.300 0.086 0.000 1.038 223 V CB -0.811 31.047 31.823 0.059 0.000 0.651 223 V HN 0.482 nan 8.190 nan 0.000 0.450 224 Q N -0.475 119.347 119.800 0.036 0.000 2.291 224 Q HA -0.150 4.192 4.340 0.003 0.000 0.206 224 Q C 2.341 178.333 176.000 -0.013 0.000 0.976 224 Q CA 0.937 56.757 55.803 0.029 0.000 0.875 224 Q CB -0.211 28.532 28.738 0.009 0.000 0.927 224 Q HN 0.599 nan 8.270 nan 0.000 0.450 225 R N -0.359 120.062 120.500 -0.133 0.000 2.285 225 R HA -0.077 4.264 4.340 0.003 0.000 0.213 225 R C 1.229 177.354 176.300 -0.292 0.000 1.068 225 R CA 0.677 56.628 56.100 -0.249 0.000 1.004 225 R CB -0.040 30.018 30.300 -0.404 0.000 0.873 225 R HN 0.246 nan 8.270 nan 0.000 0.467 226 F N -0.485 119.364 119.950 -0.167 0.000 2.748 226 F HA 0.069 4.597 4.527 0.003 0.000 0.299 226 F C 2.285 178.061 175.800 -0.040 0.000 1.154 226 F CA 0.650 58.591 58.000 -0.099 0.000 1.446 226 F CB -0.133 38.824 39.000 -0.072 0.000 1.112 226 F HN 0.069 nan 8.300 nan 0.000 0.584 227 G N -0.259 108.597 108.800 0.093 0.000 2.598 227 G HA2 -0.134 3.828 3.960 0.003 0.000 0.215 227 G HA3 -0.134 3.828 3.960 0.003 0.000 0.215 227 G C 1.323 176.243 174.900 0.032 0.000 1.131 227 G CA 0.217 45.353 45.100 0.061 0.000 0.785 227 G HN 0.384 nan 8.290 nan 0.000 0.539 228 E N -0.279 119.922 120.200 0.002 0.000 2.489 228 E HA 0.060 4.412 4.350 0.003 0.000 0.193 228 E C 0.912 177.540 176.600 0.047 0.000 1.057 228 E CA 0.220 56.620 56.400 -0.001 0.000 0.866 228 E CB 0.250 29.924 29.700 -0.044 0.000 0.916 228 E HN 0.439 nan 8.360 nan 0.000 0.500 229 Q N 0.241 120.095 119.800 0.091 0.000 2.215 229 Q HA 0.059 4.401 4.340 0.003 0.000 0.337 229 Q C 0.514 176.654 176.000 0.233 0.000 0.887 229 Q CA -0.041 55.901 55.803 0.231 0.000 1.134 229 Q CB 0.912 29.787 28.738 0.229 0.000 1.303 229 Q HN 0.171 nan 8.270 nan 0.000 0.421 230 T N -2.470 112.153 114.554 0.114 0.000 3.163 230 T HA -0.083 4.268 4.350 0.003 0.000 0.260 230 T C 1.231 175.939 174.700 0.013 0.000 1.156 230 T CA 0.827 62.971 62.100 0.073 0.000 1.072 230 T CB -0.134 68.756 68.868 0.037 0.000 0.937 230 T HN 0.320 nan 8.240 nan 0.000 0.528 231 N N 0.373 119.042 118.700 -0.052 0.000 2.412 231 N HA 0.043 4.785 4.740 0.003 0.000 0.184 231 N C -0.516 174.761 175.510 -0.388 0.000 1.101 231 N CA -0.210 52.695 53.050 -0.242 0.000 0.881 231 N CB -0.304 37.970 38.487 -0.354 0.000 0.969 231 N HN 0.441 nan 8.380 nan 0.000 0.459 232 F N 0.933 120.884 119.950 0.001 0.000 2.388 232 F HA 0.408 4.937 4.527 0.003 0.000 0.358 232 F C 1.595 177.397 175.800 0.004 0.000 1.122 232 F CA -1.008 56.994 58.000 0.003 0.000 1.056 232 F CB 1.683 40.689 39.000 0.011 0.000 1.155 232 F HN -0.283 nan 8.300 nan 0.000 0.461 233 L N 2.793 124.099 121.223 0.138 0.000 2.051 233 L HA -0.277 4.065 4.340 0.003 0.000 0.214 233 L C 2.066 178.975 176.870 0.066 0.000 1.076 233 L CA 1.533 56.414 54.840 0.068 0.000 0.758 233 L CB -0.502 41.577 42.059 0.033 0.000 0.890 233 L HN 0.684 nan 8.230 nan 0.000 0.433 234 L N -1.497 119.784 121.223 0.098 0.000 2.217 234 L HA -0.118 4.224 4.340 0.003 0.000 0.211 234 L C 2.582 179.493 176.870 0.068 0.000 1.107 234 L CA 0.624 55.494 54.840 0.050 0.000 0.783 234 L CB -0.417 41.667 42.059 0.041 0.000 0.919 234 L HN 0.163 nan 8.230 nan 0.000 0.442 235 S N 0.028 115.827 115.700 0.166 0.000 2.387 235 S HA -0.014 4.458 4.470 0.003 0.000 0.226 235 S C 1.972 176.650 174.600 0.130 0.000 1.026 235 S CA 0.860 59.222 58.200 0.270 0.000 0.972 235 S CB -0.052 63.349 63.200 0.335 0.000 0.814 235 S HN 0.279 nan 8.310 nan 0.000 0.477 236 I N 0.947 121.566 120.570 0.082 0.000 2.252 236 I HA -0.155 4.017 4.170 0.003 0.000 0.245 236 I C 2.235 178.321 176.117 -0.051 0.000 1.102 236 I CA 0.729 62.041 61.300 0.021 0.000 1.385 236 I CB -0.194 37.816 38.000 0.016 0.000 1.064 236 I HN 0.257 nan 8.210 nan 0.000 0.414 237 L N 0.359 121.541 121.223 -0.068 0.000 2.005 237 L HA -0.133 4.209 4.340 0.003 0.000 0.207 237 L C 2.366 179.113 176.870 -0.206 0.000 1.072 237 L CA 1.861 56.625 54.840 -0.126 0.000 0.744 237 L CB -0.541 41.448 42.059 -0.117 0.000 0.895 237 L HN -0.051 nan 8.230 nan 0.000 0.433 238 V N 0.245 120.002 119.914 -0.261 0.000 2.270 238 V HA -0.177 3.945 4.120 0.003 0.000 0.245 238 V C 2.627 178.392 176.094 -0.549 0.000 1.043 238 V CA 1.825 63.858 62.300 -0.445 0.000 1.014 238 V CB -1.633 29.902 31.823 -0.479 0.000 0.645 238 V HN 0.630 nan 8.190 nan 0.000 0.447 239 G N -0.901 107.496 108.800 -0.671 0.000 2.450 239 G HA2 -0.245 3.717 3.960 0.003 0.000 0.220 239 G HA3 -0.245 3.717 3.960 0.003 0.000 0.220 239 G C 1.694 176.506 174.900 -0.147 0.000 1.130 239 G CA 1.580 46.391 45.100 -0.482 0.000 0.760 239 G HN 0.465 nan 8.290 nan 0.000 0.557 240 T N 1.069 115.539 114.554 -0.139 0.000 2.777 240 T HA -0.030 4.321 4.350 0.003 0.000 0.266 240 T C 2.549 177.201 174.700 -0.079 0.000 1.040 240 T CA 1.124 63.177 62.100 -0.079 0.000 1.141 240 T CB -0.197 68.622 68.868 -0.081 0.000 0.868 240 T HN 0.194 nan 8.240 nan 0.000 0.444 241 M N -0.499 119.006 119.600 -0.158 0.000 2.149 241 M HA -0.129 4.353 4.480 0.003 0.000 0.261 241 M C 2.170 178.408 176.300 -0.104 0.000 1.064 241 M CA 1.620 56.810 55.300 -0.183 0.000 1.102 241 M CB -0.293 32.117 32.600 -0.317 0.000 1.369 241 M HN 0.357 nan 8.290 nan 0.000 0.408 242 W N 0.297 121.526 121.300 -0.117 0.000 2.418 242 W HA 0.047 4.709 4.660 0.003 0.000 0.292 242 W C 2.704 179.191 176.519 -0.053 0.000 1.213 242 W CA 1.304 58.603 57.345 -0.076 0.000 1.283 242 W CB -0.878 28.535 29.460 -0.079 0.000 1.119 242 W HN 0.247 nan 8.180 nan 0.000 0.542 243 A N 0.413 123.335 122.820 0.170 0.000 1.948 243 A HA -0.185 4.136 4.320 0.003 0.000 0.220 243 A C 1.545 179.172 177.584 0.071 0.000 1.177 243 A CA 1.228 53.321 52.037 0.092 0.000 0.636 243 A CB -0.759 18.270 19.000 0.048 0.000 0.815 243 A HN 0.160 nan 8.150 nan 0.000 0.449 259 A N 1.088 124.031 122.820 0.205 0.000 3.129 259 A HA 0.713 5.035 4.320 0.003 0.000 0.282 259 A C 1.433 179.068 177.584 0.085 0.000 0.948 259 A CA 0.662 52.881 52.037 0.304 0.000 1.027 259 A CB -0.415 18.948 19.000 0.605 0.000 1.123 259 A HN 2.605 nan 8.150 nan 0.000 0.485 260 A N 0.499 123.347 122.820 0.046 0.000 1.873 260 A HA -0.205 4.117 4.320 0.003 0.000 0.218 260 A C 1.671 179.220 177.584 -0.059 0.000 1.193 260 A CA 2.264 54.300 52.037 -0.002 0.000 0.629 260 A CB -0.437 18.591 19.000 0.047 0.000 0.826 260 A HN 0.475 nan 8.150 nan 0.000 0.447 261 D N -0.192 120.189 120.400 -0.032 0.000 2.144 261 D HA -0.039 4.603 4.640 0.003 0.000 0.199 261 D C 2.166 178.416 176.300 -0.084 0.000 0.984 261 D CA 1.479 55.439 54.000 -0.068 0.000 0.834 261 D CB -0.426 40.328 40.800 -0.078 0.000 0.955 261 D HN 0.456 nan 8.370 nan 0.000 0.465 262 A N 0.476 123.291 122.820 -0.009 0.000 1.930 262 A HA -0.084 4.238 4.320 0.003 0.000 0.217 262 A C 2.310 179.885 177.584 -0.015 0.000 1.175 262 A CA 0.655 52.759 52.037 0.111 0.000 0.627 262 A CB -0.699 18.556 19.000 0.425 0.000 0.815 262 A HN 0.219 nan 8.150 nan 0.000 0.443 263 L N -0.585 120.404 121.223 -0.390 0.000 2.046 263 L HA -0.175 4.167 4.340 0.003 0.000 0.208 263 L C 2.781 179.243 176.870 -0.680 0.000 1.077 263 L CA 1.934 56.355 54.840 -0.699 0.000 0.747 263 L CB -0.563 41.106 42.059 -0.651 0.000 0.896 263 L HN 0.401 nan 8.230 nan 0.000 0.432 264 T N -0.345 113.782 114.554 -0.713 0.000 2.684 264 T HA -0.197 4.154 4.350 0.003 0.000 0.267 264 T C 1.855 176.389 174.700 -0.277 0.000 1.036 264 T CA 1.370 63.023 62.100 -0.745 0.000 1.148 264 T CB -0.268 68.382 68.868 -0.363 0.000 0.863 264 T HN 0.487 nan 8.240 nan 0.000 0.436 265 A N 1.284 124.025 122.820 -0.133 0.000 1.969 265 A HA 0.235 4.556 4.320 0.003 0.000 0.218 265 A C 2.632 180.238 177.584 0.036 0.000 1.169 265 A CA 1.674 53.698 52.037 -0.021 0.000 0.635 265 A CB -1.014 17.980 19.000 -0.010 0.000 0.810 265 A HN 0.500 nan 8.150 nan 0.000 0.445 266 A N -1.142 121.715 122.820 0.063 0.000 1.883 266 A HA -0.171 4.151 4.320 0.003 0.000 0.217 266 A C 2.127 179.810 177.584 0.167 0.000 1.186 266 A CA 1.731 53.867 52.037 0.165 0.000 0.624 266 A CB -0.930 18.269 19.000 0.331 0.000 0.822 266 A HN 0.724 nan 8.150 nan 0.000 0.444 267 Y N 0.770 121.080 120.300 0.016 0.000 2.128 267 Y HA -0.234 4.318 4.550 0.003 0.000 0.284 267 Y C 2.379 178.345 175.900 0.110 0.000 1.154 267 Y CA 2.118 60.295 58.100 0.128 0.000 1.149 267 Y CB -0.398 38.191 38.460 0.215 0.000 0.976 267 Y HN 0.071 nan 8.280 nan 0.000 0.505 268 V N -0.936 119.096 119.914 0.196 0.000 2.392 268 V HA -0.338 3.784 4.120 0.003 0.000 0.249 268 V C 2.301 178.399 176.094 0.007 0.000 1.059 268 V CA 1.759 64.118 62.300 0.099 0.000 1.051 268 V CB -0.900 30.980 31.823 0.095 0.000 0.658 268 V HN 0.373 nan 8.190 nan 0.000 0.455 269 V N -0.996 118.932 119.914 0.022 0.000 2.379 269 V HA -0.049 4.072 4.120 0.003 0.000 0.245 269 V C 0.740 176.837 176.094 0.005 0.000 1.044 269 V CA 1.652 63.960 62.300 0.013 0.000 1.036 269 V CB -0.167 31.672 31.823 0.027 0.000 0.664 269 V HN 0.616 nan 8.190 nan 0.000 0.453 270 D N -1.513 118.892 120.400 0.008 0.000 2.891 270 D HA 0.152 4.794 4.640 0.003 0.000 0.224 270 D C 0.612 176.834 176.300 -0.130 0.000 1.321 270 D CA -0.349 53.660 54.000 0.016 0.000 0.929 270 D CB 1.763 42.708 40.800 0.241 0.000 1.551 270 D HN 0.341 nan 8.370 nan 0.000 0.574 271 Q N 1.430 121.021 119.800 -0.348 0.000 2.488 271 Q HA -0.012 4.330 4.340 0.003 0.000 0.211 271 Q C 1.386 177.255 176.000 -0.218 0.000 0.967 271 Q CA 0.904 56.293 55.803 -0.691 0.000 0.926 271 Q CB -0.288 28.079 28.738 -0.618 0.000 0.992 271 Q HN 0.334 nan 8.270 nan 0.000 0.506 272 K N 1.027 121.347 120.400 -0.134 0.000 2.442 272 K HA 0.027 4.349 4.320 0.003 0.000 0.198 272 K C 1.860 178.383 176.600 -0.129 0.000 1.042 272 K CA 1.124 57.283 56.287 -0.214 0.000 0.958 272 K CB -0.828 31.376 32.500 -0.494 0.000 0.766 272 K HN 0.216 nan 8.250 nan 0.000 0.474 273 V N -0.319 119.697 119.914 0.171 0.000 2.568 273 V HA 0.105 4.226 4.120 0.003 0.000 0.253 273 V C 1.151 177.451 176.094 0.343 0.000 1.072 273 V CA 1.467 64.007 62.300 0.400 0.000 1.084 273 V CB -0.545 31.585 31.823 0.512 0.000 0.676 273 V HN 0.868 nan 8.190 nan 0.000 0.469 274 A N -1.325 121.706 122.820 0.352 0.000 2.599 274 A HA 0.510 4.832 4.320 0.003 0.000 0.294 274 A C -0.822 176.874 177.584 0.187 0.000 1.055 274 A CA -0.691 51.489 52.037 0.239 0.000 0.683 274 A CB 0.734 19.863 19.000 0.215 0.000 1.278 274 A HN 0.267 nan 8.150 nan 0.000 0.412 275 N N -0.923 117.820 118.700 0.071 0.000 2.463 275 N HA 0.665 5.406 4.740 0.003 0.000 0.270 275 N C -0.297 175.210 175.510 -0.005 0.000 1.205 275 N CA -0.303 52.772 53.050 0.042 0.000 0.974 275 N CB 1.706 40.203 38.487 0.017 0.000 1.197 275 N HN 0.823 nan 8.380 nan 0.000 0.504 276 V N -2.340 117.581 119.914 0.012 0.000 3.102 276 V HA 0.611 4.733 4.120 0.003 0.000 0.312 276 V C -1.325 174.829 176.094 0.100 0.000 1.135 276 V CA -0.870 61.443 62.300 0.021 0.000 1.022 276 V CB 2.347 34.206 31.823 0.060 0.000 1.056 276 V HN 0.524 nan 8.190 nan 0.000 0.436 277 D N 2.177 122.646 120.400 0.115 0.000 2.787 277 D HA 0.442 5.084 4.640 0.003 0.000 0.246 277 D C -3.040 173.304 176.300 0.074 0.000 1.150 277 D CA -1.028 53.038 54.000 0.109 0.000 0.864 277 D CB 2.979 43.792 40.800 0.023 0.000 1.481 277 D HN 0.537 nan 8.370 nan 0.000 0.509 278 P HA 0.131 nan 4.420 nan 0.000 0.276 278 P C -0.624 176.581 177.300 -0.157 0.000 1.253 278 P CA -0.214 62.743 63.100 -0.239 0.000 0.766 278 P CB 1.114 32.728 31.700 -0.143 0.000 0.845 279 V N 6.155 125.954 119.914 -0.191 0.000 2.733 279 V HA 0.334 4.456 4.120 0.003 0.000 0.306 279 V C -2.349 173.688 176.094 -0.095 0.000 1.084 279 V CA -2.001 60.227 62.300 -0.120 0.000 0.905 279 V CB 2.753 34.509 31.823 -0.112 0.000 1.010 279 V HN 0.464 nan 8.190 nan 0.000 0.424 280 P HA 0.331 nan 4.420 nan 0.000 0.280 280 P C -0.917 176.326 177.300 -0.094 0.000 1.386 280 P CA -0.077 63.050 63.100 0.045 0.000 0.899 280 P CB 0.672 32.390 31.700 0.030 0.000 1.098 281 I N 3.629 124.209 120.570 0.015 0.000 2.321 281 I HA 0.334 4.506 4.170 0.003 0.000 0.291 281 I C 0.607 176.692 176.117 -0.053 0.000 0.998 281 I CA -0.140 61.067 61.300 -0.156 0.000 1.227 281 I CB 1.225 38.972 38.000 -0.422 0.000 1.368 281 I HN 0.277 nan 8.210 nan 0.000 0.466 282 D N 5.308 125.583 120.400 -0.208 0.000 2.299 282 D HA 0.570 5.211 4.640 0.003 0.000 0.243 282 D C -1.114 175.142 176.300 -0.073 0.000 0.982 282 D CA -0.361 53.587 54.000 -0.087 0.000 0.924 282 D CB 2.455 43.117 40.800 -0.229 0.000 1.238 282 D HN 0.123 nan 8.370 nan 0.000 0.484 283 V N 2.135 122.064 119.914 0.025 0.000 2.487 283 V HA 0.259 4.381 4.120 0.003 0.000 0.298 283 V C -0.058 176.044 176.094 0.013 0.000 1.028 283 V CA -0.972 61.342 62.300 0.024 0.000 0.860 283 V CB 1.842 33.739 31.823 0.123 0.000 0.991 283 V HN 0.436 nan 8.190 nan 0.000 0.427 284 V N 6.442 126.348 119.914 -0.012 0.000 2.409 284 V HA 0.016 4.137 4.120 0.003 0.000 0.270 284 V C 1.168 177.259 176.094 -0.005 0.000 1.019 284 V CA 0.781 63.073 62.300 -0.015 0.000 1.066 284 V CB 1.092 32.899 31.823 -0.026 0.000 1.021 284 V HN 0.863 nan 8.190 nan 0.000 0.476 285 V N 0.844 120.756 119.914 -0.004 0.000 3.471 285 V HA 0.236 4.358 4.120 0.003 0.000 0.258 285 V C 0.731 176.809 176.094 -0.027 0.000 1.192 285 V CA 0.090 62.382 62.300 -0.014 0.000 1.116 285 V CB -0.062 31.759 31.823 -0.005 0.000 0.792 285 V HN 0.666 nan 8.190 nan 0.000 0.459 286 D N 2.526 122.914 120.400 -0.021 0.000 2.423 286 D HA 0.143 4.784 4.640 0.003 0.000 0.238 286 D C 0.209 176.494 176.300 -0.026 0.000 1.142 286 D CA 0.094 54.080 54.000 -0.024 0.000 0.884 286 D CB 0.792 41.580 40.800 -0.019 0.000 1.199 286 D HN 0.251 nan 8.370 nan 0.000 0.438 287 K N 3.006 123.388 120.400 -0.029 0.000 2.199 287 K HA 0.040 4.362 4.320 0.003 0.000 0.226 287 K C 0.312 176.904 176.600 -0.013 0.000 1.237 287 K CA 0.116 56.387 56.287 -0.026 0.000 1.170 287 K CB -0.290 32.191 32.500 -0.032 0.000 1.418 287 K HN 0.379 nan 8.250 nan 0.000 0.255 288 Q N 0.369 120.164 119.800 -0.009 0.000 2.306 288 Q HA 0.261 4.603 4.340 0.003 0.000 0.269 288 Q C -1.773 174.223 176.000 -0.006 0.000 1.053 288 Q CA -2.225 53.573 55.803 -0.009 0.000 0.879 288 Q CB 1.016 29.745 28.738 -0.015 0.000 1.344 288 Q HN -0.062 nan 8.270 nan 0.000 0.464 289 P HA -0.197 nan 4.420 nan 0.000 0.217 289 P C 0.327 177.604 177.300 -0.040 0.000 1.148 289 P CA 1.407 64.494 63.100 -0.021 0.000 0.834 289 P CB 0.117 31.807 31.700 -0.017 0.000 0.783 290 N N -0.928 117.751 118.700 -0.035 0.000 2.320 290 N HA -0.015 4.727 4.740 0.003 0.000 0.237 290 N C 0.007 175.499 175.510 -0.030 0.000 1.129 290 N CA -0.090 52.931 53.050 -0.050 0.000 0.854 290 N CB -0.654 37.806 38.487 -0.046 0.000 1.083 290 N HN 0.180 nan 8.380 nan 0.000 0.504 291 E N 0.397 120.601 120.200 0.007 0.000 2.529 291 E HA 0.180 4.532 4.350 0.003 0.000 0.259 291 E C 0.712 177.367 176.600 0.093 0.000 0.966 291 E CA 1.080 57.507 56.400 0.046 0.000 0.937 291 E CB -0.000 29.747 29.700 0.079 0.000 0.923 291 E HN 0.512 nan 8.360 nan 0.000 0.468 292 G N 2.430 111.259 108.800 0.048 0.000 2.179 292 G HA2 -0.301 3.661 3.960 0.003 0.000 0.260 292 G HA3 -0.301 3.661 3.960 0.003 0.000 0.260 292 G C 0.194 175.102 174.900 0.013 0.000 0.977 292 G CA 0.104 45.241 45.100 0.061 0.000 0.641 292 G HN 0.843 nan 8.290 nan 0.000 0.533 293 A N 0.640 123.446 122.820 -0.024 0.000 2.388 293 A HA 0.698 5.019 4.320 0.003 0.000 0.257 293 A C 0.852 178.392 177.584 -0.074 0.000 1.095 293 A CA 0.950 52.952 52.037 -0.059 0.000 0.791 293 A CB 0.310 19.270 19.000 -0.067 0.000 1.029 293 A HN 1.592 nan 8.150 nan 0.000 0.489 294 T N 0.349 114.836 114.554 -0.111 0.000 2.738 294 T HA 0.530 4.882 4.350 0.003 0.000 0.298 294 T C -0.046 174.548 174.700 -0.178 0.000 0.962 294 T CA -0.231 61.753 62.100 -0.194 0.000 0.972 294 T CB 0.046 68.735 68.868 -0.299 0.000 0.928 294 T HN 1.440 nan 8.240 nan 0.000 0.474 295 V N 1.141 120.951 119.914 -0.174 0.000 2.864 295 V HA 0.682 4.804 4.120 0.003 0.000 0.314 295 V C -0.037 175.943 176.094 -0.190 0.000 1.073 295 V CA -1.740 60.466 62.300 -0.156 0.000 0.956 295 V CB 1.478 33.227 31.823 -0.123 0.000 1.023 295 V HN 0.846 nan 8.190 nan 0.000 0.435 296 R N 1.359 121.759 120.500 -0.166 0.000 2.491 296 R HA 0.509 4.851 4.340 0.003 0.000 0.283 296 R C 0.105 176.281 176.300 -0.207 0.000 1.072 296 R CA 0.154 56.147 56.100 -0.179 0.000 1.048 296 R CB 0.964 31.186 30.300 -0.130 0.000 0.983 296 R HN 0.943 nan 8.270 nan 0.000 0.450 297 T N -0.182 114.198 114.554 -0.290 0.000 2.912 297 T HA 0.136 4.488 4.350 0.003 0.000 0.288 297 T C 0.293 174.857 174.700 -0.227 0.000 1.030 297 T CA -0.842 61.071 62.100 -0.313 0.000 1.020 297 T CB 1.322 69.856 68.868 -0.558 0.000 1.056 297 T HN 0.477 nan 8.240 nan 0.000 0.480 298 D N 1.835 122.143 120.400 -0.153 0.000 2.348 298 D HA 0.196 4.838 4.640 0.003 0.000 0.211 298 D C 0.976 177.244 176.300 -0.053 0.000 0.998 298 D CA 0.157 54.105 54.000 -0.087 0.000 0.873 298 D CB 0.119 40.883 40.800 -0.061 0.000 0.925 298 D HN 0.770 nan 8.370 nan 0.000 0.524 299 A N 1.451 124.233 122.820 -0.063 0.000 2.598 299 A HA 0.236 4.558 4.320 0.003 0.000 0.239 299 A C 0.722 178.351 177.584 0.076 0.000 1.032 299 A CA 0.605 52.661 52.037 0.031 0.000 0.760 299 A CB -0.231 18.841 19.000 0.120 0.000 0.946 299 A HN 0.280 nan 8.150 nan 0.000 0.512 300 E N 2.698 122.935 120.200 0.062 0.000 2.360 300 E HA 0.352 4.703 4.350 0.003 0.000 0.269 300 E C 0.694 177.340 176.600 0.076 0.000 1.022 300 E CA -0.013 56.420 56.400 0.055 0.000 0.887 300 E CB -0.186 29.534 29.700 0.033 0.000 0.990 300 E HN 0.891 nan 8.360 nan 0.000 0.426 301 N N -0.566 118.173 118.700 0.066 0.000 2.741 301 N HA -0.204 4.538 4.740 0.003 0.000 0.251 301 N C -0.466 175.085 175.510 0.067 0.000 1.112 301 N CA 1.143 54.225 53.050 0.052 0.000 0.750 301 N CB -1.960 36.543 38.487 0.027 0.000 1.119 301 N HN 0.764 nan 8.380 nan 0.000 0.561 302 Y N 1.973 122.265 120.300 -0.012 0.000 2.511 302 Y HA 0.202 4.754 4.550 0.003 0.000 0.332 302 Y C -1.576 174.314 175.900 -0.017 0.000 1.177 302 Y CA -0.999 57.094 58.100 -0.011 0.000 1.422 302 Y CB 0.542 38.992 38.460 -0.016 0.000 1.271 302 Y HN -0.004 nan 8.280 nan 0.000 0.550 303 P HA 0.021 nan 4.420 nan 0.000 0.265 303 P C -0.980 176.315 177.300 -0.009 0.000 1.187 303 P CA 0.330 63.331 63.100 -0.166 0.000 0.766 303 P CB 0.435 31.981 31.700 -0.256 0.000 0.820 304 L N 2.254 123.435 121.223 -0.070 0.000 2.334 304 L HA 0.413 4.755 4.340 0.003 0.000 0.277 304 L C 0.579 177.267 176.870 -0.304 0.000 1.075 304 L CA -0.100 54.633 54.840 -0.178 0.000 0.804 304 L CB 1.028 42.912 42.059 -0.291 0.000 1.174 304 L HN 0.302 nan 8.230 nan 0.000 0.438 305 T N 1.873 116.240 114.554 -0.311 0.000 2.841 305 T HA 0.469 4.820 4.350 0.003 0.000 0.283 305 T C -0.546 173.903 174.700 -0.418 0.000 1.000 305 T CA -0.329 61.629 62.100 -0.236 0.000 0.977 305 T CB 0.810 69.721 68.868 0.071 0.000 0.979 305 T HN 0.105 nan 8.240 nan 0.000 0.446 306 F N 2.460 122.426 119.950 0.028 0.000 2.405 306 F HA 0.343 4.871 4.527 0.003 0.000 0.358 306 F C 0.494 176.232 175.800 -0.103 0.000 1.151 306 F CA -0.848 57.132 58.000 -0.033 0.000 1.161 306 F CB 0.308 39.290 39.000 -0.030 0.000 1.245 306 F HN 0.176 nan 8.300 nan 0.000 0.545 307 V N 3.954 123.859 119.914 -0.015 0.000 2.455 307 V HA 0.367 4.489 4.120 0.003 0.000 0.273 307 V C 0.681 176.660 176.094 -0.191 0.000 1.045 307 V CA -0.979 61.256 62.300 -0.108 0.000 0.976 307 V CB 0.573 32.340 31.823 -0.094 0.000 0.993 307 V HN 0.814 nan 8.190 nan 0.000 0.475 308 A N 4.998 127.568 122.820 -0.416 0.000 2.511 308 A HA 0.667 4.989 4.320 0.003 0.000 0.242 308 A C 0.608 178.018 177.584 -0.289 0.000 1.069 308 A CA 0.286 51.977 52.037 -0.577 0.000 0.763 308 A CB 0.018 18.167 19.000 -1.418 0.000 1.001 308 A HN 1.268 nan 8.150 nan 0.000 0.498 309 R N 2.018 122.413 120.500 -0.175 0.000 2.575 309 R HA 0.604 4.946 4.340 0.003 0.000 0.293 309 R C 0.057 176.337 176.300 -0.033 0.000 0.983 309 R CA -0.103 55.949 56.100 -0.080 0.000 0.887 309 R CB -0.364 29.907 30.300 -0.050 0.000 1.184 309 R HN 1.119 nan 8.270 nan 0.000 0.445 310 N N 2.577 121.272 118.700 -0.010 0.000 2.614 310 N HA -0.131 4.611 4.740 0.003 0.000 0.276 310 N C -2.226 173.311 175.510 0.045 0.000 1.119 310 N CA 0.363 53.423 53.050 0.017 0.000 0.742 310 N CB -0.630 37.865 38.487 0.013 0.000 0.900 310 N HN 0.676 nan 8.380 nan 0.000 0.549 311 P HA 0.003 nan 4.420 nan 0.000 0.269 311 P C -0.292 177.085 177.300 0.129 0.000 1.215 311 P CA 0.369 63.550 63.100 0.135 0.000 0.780 311 P CB 0.684 32.487 31.700 0.170 0.000 0.898 312 E N 1.195 121.501 120.200 0.176 0.000 1.932 312 E HA 0.184 4.535 4.350 0.003 0.000 0.275 312 E C 1.248 177.996 176.600 0.247 0.000 1.159 312 E CA -0.175 56.338 56.400 0.187 0.000 0.905 312 E CB 0.648 30.463 29.700 0.192 0.000 1.059 312 E HN 0.406 nan 8.360 nan 0.000 0.400 313 A N 3.652 126.574 122.820 0.169 0.000 1.842 313 A HA -0.255 4.067 4.320 0.003 0.000 0.217 313 A C 2.140 179.829 177.584 0.174 0.000 1.206 313 A CA 1.775 53.909 52.037 0.163 0.000 0.630 313 A CB -0.307 18.743 19.000 0.083 0.000 0.839 313 A HN 0.486 nan 8.150 nan 0.000 0.447 314 E N -1.273 119.002 120.200 0.124 0.000 2.070 314 E HA -0.244 4.108 4.350 0.003 0.000 0.197 314 E C 1.852 178.524 176.600 0.121 0.000 1.004 314 E CA 1.342 57.794 56.400 0.087 0.000 0.805 314 E CB -0.959 28.792 29.700 0.085 0.000 0.744 314 E HN 0.687 nan 8.360 nan 0.000 0.451 315 F N 0.583 120.571 119.950 0.064 0.000 2.091 315 F HA -0.187 4.342 4.527 0.003 0.000 0.299 315 F C 2.052 177.912 175.800 0.100 0.000 1.103 315 F CA 1.821 59.864 58.000 0.072 0.000 1.228 315 F CB -0.624 38.429 39.000 0.088 0.000 0.984 315 F HN 0.209 nan 8.300 nan 0.000 0.477 316 F N 0.701 120.650 119.950 -0.002 0.000 2.075 316 F HA -0.203 4.326 4.527 0.003 0.000 0.297 316 F C 1.994 177.725 175.800 -0.116 0.000 1.113 316 F CA 1.948 59.901 58.000 -0.078 0.000 1.218 316 F CB -0.953 38.067 39.000 0.032 0.000 0.984 316 F HN -0.012 nan 8.300 nan 0.000 0.472 317 L N 0.224 121.204 121.223 -0.405 0.000 2.013 317 L HA -0.269 4.072 4.340 0.003 0.000 0.212 317 L C 2.235 178.943 176.870 -0.271 0.000 1.073 317 L CA 1.766 56.267 54.840 -0.565 0.000 0.753 317 L CB -1.001 40.732 42.059 -0.545 0.000 0.890 317 L HN 0.154 nan 8.230 nan 0.000 0.432 318 D N -0.512 119.764 120.400 -0.206 0.000 2.219 318 D HA -0.199 4.442 4.640 0.003 0.000 0.205 318 D C 2.130 178.282 176.300 -0.247 0.000 0.970 318 D CA 1.123 55.020 54.000 -0.171 0.000 0.851 318 D CB -0.055 40.666 40.800 -0.132 0.000 0.943 318 D HN 0.369 nan 8.370 nan 0.000 0.488 319 M N 0.161 119.539 119.600 -0.370 0.000 2.132 319 M HA -0.144 4.337 4.480 0.003 0.000 0.263 319 M C 1.986 178.145 176.300 -0.236 0.000 1.065 319 M CA 1.065 56.152 55.300 -0.354 0.000 1.122 319 M CB 0.063 32.401 32.600 -0.436 0.000 1.365 319 M HN 0.004 nan 8.290 nan 0.000 0.411 320 L N 0.884 121.945 121.223 -0.271 0.000 2.056 320 L HA -0.111 4.231 4.340 0.003 0.000 0.207 320 L C 2.102 178.977 176.870 0.009 0.000 1.078 320 L CA 1.658 56.437 54.840 -0.102 0.000 0.749 320 L CB -0.842 41.154 42.059 -0.104 0.000 0.901 320 L HN 0.386 nan 8.230 nan 0.000 0.433 321 L N -0.542 120.636 121.223 -0.074 0.000 2.046 321 L HA -0.243 4.099 4.340 0.003 0.000 0.208 321 L C 2.868 179.599 176.870 -0.232 0.000 1.077 321 L CA 1.744 56.424 54.840 -0.265 0.000 0.747 321 L CB -0.334 41.539 42.059 -0.310 0.000 0.896 321 L HN 0.375 nan 8.230 nan 0.000 0.432 322 R N -0.836 119.548 120.500 -0.193 0.000 2.075 322 R HA -0.130 4.212 4.340 0.003 0.000 0.232 322 R C 2.189 178.378 176.300 -0.186 0.000 1.126 322 R CA 1.678 57.660 56.100 -0.197 0.000 0.963 322 R CB -0.098 30.103 30.300 -0.165 0.000 0.858 322 R HN 0.224 nan 8.270 nan 0.000 0.435 323 S N 0.459 116.080 115.700 -0.131 0.000 2.423 323 S HA -0.041 4.431 4.470 0.003 0.000 0.231 323 S C 1.663 176.214 174.600 -0.082 0.000 1.014 323 S CA 0.947 59.090 58.200 -0.095 0.000 0.965 323 S CB 0.075 63.239 63.200 -0.061 0.000 0.785 323 S HN 0.537 nan 8.310 nan 0.000 0.495 324 A N 1.055 123.843 122.820 -0.054 0.000 2.235 324 A HA 0.105 4.427 4.320 0.003 0.000 0.208 324 A C 1.705 179.186 177.584 -0.171 0.000 1.172 324 A CA 0.349 52.388 52.037 0.004 0.000 0.786 324 A CB -0.163 18.992 19.000 0.258 0.000 0.804 324 A HN 0.343 nan 8.150 nan 0.000 0.479 325 R N -0.998 119.265 120.500 -0.395 0.000 2.468 325 R HA 0.280 4.622 4.340 0.003 0.000 0.280 325 R C 1.720 177.715 176.300 -0.509 0.000 0.963 325 R CA 0.535 56.047 56.100 -0.980 0.000 1.083 325 R CB 0.143 29.769 30.300 -1.124 0.000 1.200 325 R HN 0.420 nan 8.270 nan 0.000 0.541 326 A N 0.944 123.657 122.820 -0.178 0.000 1.969 326 A HA -0.085 4.237 4.320 0.003 0.000 0.218 326 A C 1.204 178.837 177.584 0.081 0.000 1.169 326 A CA 1.208 53.222 52.037 -0.040 0.000 0.635 326 A CB -0.247 18.739 19.000 -0.024 0.000 0.810 326 A HN 0.570 nan 8.150 nan 0.000 0.445 327 C N 0.000 119.397 119.300 0.161 0.000 2.653 327 C HA 0.000 4.462 4.460 0.003 0.000 0.325 327 C CA 0.000 59.153 59.018 0.225 0.000 1.963 327 C CB 0.000 27.798 27.740 0.097 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568