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 3da8_1_B DATA FIRST_RESID 4 DATA SEQUENCE PLRVPPSAPA RLVVLASGTG SLLRSLLDAA VGDYPARVVA VGVDRECRAA DATA SEQUENCE EIAAEASVPV FTVRLADHPS RDAWDVAITA ATAAHEPDLV VSAGFMRILG DATA SEQUENCE PQFLSRFYGR TLNTHPALLP AFPGTHGVAD ALAYGVKVTG ATVHLVDAXX DATA SEQUENCE DTGPILAQQP VPVLDGDDEE TLHERIKVTE RRLLVAAVAA LATHGVTVVG DATA SEQUENCE RTATMGR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.328 177.300 0.047 0.000 1.155 4 P CA 0.000 63.124 63.100 0.040 0.000 0.800 4 P CB 0.000 31.717 31.700 0.029 0.000 0.726 5 L N 2.467 123.729 121.223 0.065 0.000 2.360 5 L HA 0.369 4.709 4.340 -0.000 0.000 0.276 5 L C -0.234 176.653 176.870 0.028 0.000 1.121 5 L CA 0.359 55.237 54.840 0.064 0.000 0.845 5 L CB -0.106 42.008 42.059 0.092 0.000 1.143 5 L HN 0.451 nan 8.230 nan 0.000 0.452 6 R N 4.645 125.156 120.500 0.018 0.000 2.451 6 R HA 0.515 4.855 4.340 -0.000 0.000 0.307 6 R C -1.232 175.068 176.300 -0.002 0.000 0.965 6 R CA -0.705 55.399 56.100 0.007 0.000 0.865 6 R CB 2.228 32.533 30.300 0.008 0.000 1.174 6 R HN 0.440 nan 8.270 nan 0.000 0.455 7 V N 5.393 125.302 119.914 -0.008 0.000 2.334 7 V HA 0.321 4.441 4.120 -0.000 0.000 0.281 7 V C -1.890 174.201 176.094 -0.004 0.000 1.016 7 V CA -1.985 60.308 62.300 -0.011 0.000 0.832 7 V CB 1.546 33.354 31.823 -0.024 0.000 0.999 7 V HN 0.618 nan 8.190 nan 0.000 0.439 8 P HA 0.336 nan 4.420 nan 0.000 0.274 8 P C -2.737 174.558 177.300 -0.008 0.000 1.246 8 P CA -1.885 61.212 63.100 -0.005 0.000 0.795 8 P CB -0.149 31.546 31.700 -0.008 0.000 1.006 9 P HA -0.005 nan 4.420 nan 0.000 0.266 9 P C 0.470 177.753 177.300 -0.029 0.000 1.193 9 P CA 0.474 63.556 63.100 -0.030 0.000 0.770 9 P CB 0.071 31.739 31.700 -0.053 0.000 0.836 10 S N -0.317 115.363 115.700 -0.033 0.000 2.787 10 S HA 0.376 4.846 4.470 -0.000 0.000 0.255 10 S C 0.649 175.229 174.600 -0.034 0.000 1.051 10 S CA -0.253 57.932 58.200 -0.025 0.000 1.124 10 S CB -0.199 62.994 63.200 -0.012 0.000 1.104 10 S HN 0.559 nan 8.310 nan 0.000 0.623 11 A N 4.126 126.913 122.820 -0.055 0.000 2.546 11 A HA 0.489 4.809 4.320 -0.000 0.000 0.243 11 A C -1.828 175.729 177.584 -0.045 0.000 1.063 11 A CA -0.702 51.297 52.037 -0.063 0.000 0.757 11 A CB -0.581 18.362 19.000 -0.095 0.000 0.991 11 A HN 0.439 nan 8.150 nan 0.000 0.503 12 P HA 0.406 nan 4.420 nan 0.000 0.276 12 P C -0.384 176.910 177.300 -0.010 0.000 1.264 12 P CA 0.140 63.227 63.100 -0.022 0.000 0.769 12 P CB 0.977 32.672 31.700 -0.007 0.000 0.840 13 A N 4.981 127.795 122.820 -0.011 0.000 2.304 13 A HA 0.515 4.835 4.320 -0.000 0.000 0.301 13 A C 0.206 177.803 177.584 0.021 0.000 1.132 13 A CA -0.812 51.226 52.037 0.000 0.000 0.819 13 A CB 0.694 19.687 19.000 -0.011 0.000 1.094 13 A HN 0.498 nan 8.150 nan 0.000 0.492 14 R N 0.628 121.142 120.500 0.024 0.000 2.255 14 R HA 0.458 4.798 4.340 -0.000 0.000 0.326 14 R C -1.233 175.082 176.300 0.024 0.000 0.986 14 R CA -0.531 55.588 56.100 0.032 0.000 0.847 14 R CB 1.219 31.543 30.300 0.040 0.000 1.111 14 R HN 0.539 nan 8.270 nan 0.000 0.452 15 L N 3.709 124.945 121.223 0.022 0.000 2.322 15 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 15 L C -1.010 175.848 176.870 -0.020 0.000 1.014 15 L CA -0.629 54.215 54.840 0.006 0.000 0.815 15 L CB 1.997 44.073 42.059 0.029 0.000 1.247 15 L HN 0.302 nan 8.230 nan 0.000 0.421 16 V N 5.688 125.576 119.914 -0.043 0.000 2.435 16 V HA 0.519 4.639 4.120 -0.000 0.000 0.290 16 V C -0.368 175.681 176.094 -0.075 0.000 1.030 16 V CA -0.666 61.602 62.300 -0.053 0.000 0.881 16 V CB 1.868 33.678 31.823 -0.023 0.000 0.983 16 V HN 0.551 nan 8.190 nan 0.000 0.445 17 V N 6.440 126.296 119.914 -0.097 0.000 2.398 17 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 17 V C -0.153 175.823 176.094 -0.197 0.000 1.026 17 V CA -0.496 61.733 62.300 -0.117 0.000 0.868 17 V CB 1.557 33.327 31.823 -0.089 0.000 0.982 17 V HN 0.605 nan 8.190 nan 0.000 0.443 18 L N 4.758 125.834 121.223 -0.245 0.000 2.282 18 L HA 0.881 5.221 4.340 -0.000 0.000 0.288 18 L C 0.196 176.987 176.870 -0.133 0.000 1.033 18 L CA -0.205 54.383 54.840 -0.420 0.000 0.807 18 L CB 1.517 43.031 42.059 -0.909 0.000 1.209 18 L HN 0.767 nan 8.230 nan 0.000 0.423 19 A N 1.919 124.768 122.820 0.049 0.000 2.539 19 A HA 0.748 5.068 4.320 -0.000 0.000 0.296 19 A C -0.071 177.665 177.584 0.254 0.000 1.073 19 A CA -0.382 51.754 52.037 0.165 0.000 0.700 19 A CB 1.991 21.005 19.000 0.024 0.000 1.296 19 A HN 0.586 nan 8.150 nan 0.000 0.405 20 S N -0.417 115.363 115.700 0.134 0.000 2.787 20 S HA 0.409 4.879 4.470 -0.000 0.000 0.255 20 S C 0.742 175.338 174.600 -0.006 0.000 1.051 20 S CA 0.366 58.584 58.200 0.031 0.000 1.124 20 S CB 0.714 63.856 63.200 -0.095 0.000 1.104 20 S HN 1.350 nan 8.310 nan 0.000 0.623 21 G N 1.713 110.514 108.800 0.001 0.000 3.291 21 G HA2 0.366 4.326 3.960 -0.000 0.000 0.173 21 G HA3 0.366 4.326 3.960 -0.000 0.000 0.173 21 G C 0.820 175.710 174.900 -0.016 0.000 1.099 21 G CA 0.434 45.525 45.100 -0.015 0.000 0.794 21 G HN 0.196 nan 8.290 nan 0.000 0.651 22 T N -2.382 112.158 114.554 -0.022 0.000 3.085 22 T HA 0.307 4.657 4.350 -0.000 0.000 0.263 22 T C 1.860 176.546 174.700 -0.023 0.000 1.127 22 T CA 1.259 63.345 62.100 -0.025 0.000 1.103 22 T CB -0.154 68.695 68.868 -0.031 0.000 0.921 22 T HN 2.223 nan 8.240 nan 0.000 0.510 23 G N 0.662 109.450 108.800 -0.020 0.000 2.160 23 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.251 23 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.251 23 G C 0.940 175.825 174.900 -0.025 0.000 1.008 23 G CA 0.772 45.859 45.100 -0.022 0.000 0.724 23 G HN 0.607 nan 8.290 nan 0.000 0.514 24 S N -0.969 114.716 115.700 -0.025 0.000 2.382 24 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 24 S C 2.380 176.966 174.600 -0.024 0.000 1.027 24 S CA 1.868 60.052 58.200 -0.026 0.000 0.991 24 S CB -0.134 63.048 63.200 -0.029 0.000 0.823 24 S HN 1.029 nan 8.310 nan 0.000 0.469 25 L N 1.442 122.654 121.223 -0.019 0.000 2.056 25 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 25 L C 2.067 178.921 176.870 -0.026 0.000 1.078 25 L CA 1.572 56.402 54.840 -0.016 0.000 0.749 25 L CB -0.816 41.239 42.059 -0.007 0.000 0.901 25 L HN 0.402 nan 8.230 nan 0.000 0.433 26 L N -0.130 121.076 121.223 -0.029 0.000 2.042 26 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 26 L C 2.660 179.504 176.870 -0.044 0.000 1.076 26 L CA 1.735 56.552 54.840 -0.038 0.000 0.749 26 L CB -0.649 41.387 42.059 -0.039 0.000 0.893 26 L HN 0.274 nan 8.230 nan 0.000 0.432 27 R N -0.938 119.538 120.500 -0.039 0.000 2.096 27 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 27 R C 2.228 178.497 176.300 -0.052 0.000 1.139 27 R CA 1.764 57.839 56.100 -0.042 0.000 0.952 27 R CB -0.664 29.615 30.300 -0.034 0.000 0.854 27 R HN 0.425 nan 8.270 nan 0.000 0.436 28 S N 1.051 116.721 115.700 -0.050 0.000 2.383 28 S HA -0.042 4.427 4.470 -0.000 0.000 0.227 28 S C 2.001 176.543 174.600 -0.096 0.000 1.026 28 S CA 0.856 59.020 58.200 -0.061 0.000 0.981 28 S CB -0.124 63.051 63.200 -0.042 0.000 0.818 28 S HN 0.188 nan 8.310 nan 0.000 0.472 29 L N 1.022 122.192 121.223 -0.087 0.000 2.046 29 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 29 L C 2.222 179.000 176.870 -0.153 0.000 1.077 29 L CA 1.048 55.816 54.840 -0.120 0.000 0.747 29 L CB -0.545 41.475 42.059 -0.065 0.000 0.896 29 L HN 0.283 nan 8.230 nan 0.000 0.432 30 L N -0.508 120.652 121.223 -0.104 0.000 2.046 30 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 30 L C 2.175 178.977 176.870 -0.113 0.000 1.077 30 L CA 1.423 56.206 54.840 -0.094 0.000 0.747 30 L CB -0.530 41.491 42.059 -0.064 0.000 0.896 30 L HN 0.286 nan 8.230 nan 0.000 0.432 31 D N -0.159 120.174 120.400 -0.111 0.000 2.144 31 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 31 D C 2.099 178.303 176.300 -0.161 0.000 0.984 31 D CA 1.258 55.194 54.000 -0.107 0.000 0.834 31 D CB 0.189 40.940 40.800 -0.082 0.000 0.955 31 D HN 0.272 nan 8.370 nan 0.000 0.465 32 A N 0.020 122.682 122.820 -0.263 0.000 1.970 32 A HA 0.341 4.661 4.320 -0.000 0.000 0.216 32 A C 1.763 178.957 177.584 -0.650 0.000 1.170 32 A CA 0.941 52.706 52.037 -0.454 0.000 0.645 32 A CB -0.303 18.328 19.000 -0.616 0.000 0.816 32 A HN 0.242 nan 8.150 nan 0.000 0.447 33 A N 0.686 123.194 122.820 -0.520 0.000 3.118 33 A HA 0.509 4.829 4.320 -0.000 0.000 0.256 33 A C 0.245 177.789 177.584 -0.066 0.000 1.667 33 A CA 0.295 52.141 52.037 -0.318 0.000 1.338 33 A CB -1.382 17.533 19.000 -0.141 0.000 1.127 33 A HN 1.145 nan 8.150 nan 0.000 0.634 34 V N -3.217 116.675 119.914 -0.036 0.000 3.130 34 V HA 0.964 5.084 4.120 -0.000 0.000 0.310 34 V C 0.753 176.882 176.094 0.059 0.000 1.158 34 V CA -0.122 62.185 62.300 0.011 0.000 1.029 34 V CB 0.839 32.651 31.823 -0.019 0.000 1.057 34 V HN 1.974 nan 8.190 nan 0.000 0.436 35 G N 1.606 110.435 108.800 0.047 0.000 2.591 35 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.298 35 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.298 35 G C 0.218 175.159 174.900 0.069 0.000 1.195 35 G CA 0.872 46.002 45.100 0.050 0.000 0.989 35 G HN 1.052 nan 8.290 nan 0.000 0.551 36 D N 0.183 120.627 120.400 0.073 0.000 2.340 36 D HA 0.167 4.807 4.640 -0.000 0.000 0.220 36 D C 0.805 177.159 176.300 0.089 0.000 1.039 36 D CA 0.099 54.137 54.000 0.062 0.000 0.866 36 D CB -0.092 40.729 40.800 0.035 0.000 0.913 36 D HN 0.360 nan 8.370 nan 0.000 0.523 37 Y N 2.926 123.227 120.300 0.000 0.000 2.712 37 Y HA 0.025 4.575 4.550 0.000 0.000 0.333 37 Y C -1.375 174.524 175.900 -0.001 0.000 1.225 37 Y CA -1.248 56.853 58.100 0.001 0.000 1.499 37 Y CB 0.901 39.362 38.460 0.002 0.000 1.288 37 Y HN -0.077 nan 8.280 nan 0.000 0.575 38 P HA 0.219 nan 4.420 nan 0.000 0.255 38 P C -1.114 176.102 177.300 -0.139 0.000 1.427 38 P CA 0.577 63.545 63.100 -0.220 0.000 0.863 38 P CB -0.086 31.453 31.700 -0.268 0.000 1.444 39 A N -0.128 122.694 122.820 0.004 0.000 2.609 39 A HA 0.809 5.128 4.320 -0.000 0.000 0.291 39 A C -0.937 176.770 177.584 0.205 0.000 1.096 39 A CA -0.689 51.414 52.037 0.110 0.000 0.684 39 A CB 1.802 20.875 19.000 0.122 0.000 1.282 39 A HN -0.132 nan 8.150 nan 0.000 0.412 40 R N 0.146 120.717 120.500 0.119 0.000 2.686 40 R HA 0.516 4.856 4.340 -0.000 0.000 0.283 40 R C -1.341 174.990 176.300 0.052 0.000 0.978 40 R CA -0.741 55.408 56.100 0.082 0.000 0.897 40 R CB 1.781 32.113 30.300 0.054 0.000 1.192 40 R HN 0.497 nan 8.270 nan 0.000 0.457 41 V N 3.673 123.601 119.914 0.023 0.000 2.415 41 V HA 0.012 4.132 4.120 -0.000 0.000 0.267 41 V C 1.654 177.739 176.094 -0.014 0.000 1.042 41 V CA -0.021 62.276 62.300 -0.005 0.000 1.000 41 V CB 0.803 32.610 31.823 -0.027 0.000 1.015 41 V HN 0.693 nan 8.190 nan 0.000 0.478 42 V N 2.236 122.137 119.914 -0.021 0.000 3.174 42 V HA 0.688 4.808 4.120 -0.000 0.000 0.254 42 V C 0.708 176.735 176.094 -0.112 0.000 1.120 42 V CA 0.874 63.162 62.300 -0.021 0.000 1.114 42 V CB -0.078 31.764 31.823 0.031 0.000 0.756 42 V HN 0.930 nan 8.190 nan 0.000 0.467 43 A N -0.783 121.934 122.820 -0.172 0.000 2.599 43 A HA 0.747 5.067 4.320 -0.000 0.000 0.294 43 A C -1.321 176.177 177.584 -0.144 0.000 1.055 43 A CA -0.296 51.593 52.037 -0.247 0.000 0.683 43 A CB 1.788 20.322 19.000 -0.775 0.000 1.278 43 A HN 0.430 nan 8.150 nan 0.000 0.412 44 V N 0.954 120.769 119.914 -0.165 0.000 2.487 44 V HA 0.728 4.848 4.120 -0.000 0.000 0.298 44 V C 0.666 176.383 176.094 -0.628 0.000 1.028 44 V CA 0.070 62.209 62.300 -0.270 0.000 0.860 44 V CB 1.817 33.535 31.823 -0.176 0.000 0.991 44 V HN 1.435 nan 8.190 nan 0.000 0.427 45 G N 3.208 111.429 108.800 -0.965 0.000 2.379 45 G HA2 0.698 4.658 3.960 -0.000 0.000 0.327 45 G HA3 0.698 4.658 3.960 -0.000 0.000 0.327 45 G C -0.712 173.827 174.900 -0.602 0.000 1.145 45 G CA -0.458 43.672 45.100 -1.616 0.000 0.905 45 G HN 0.982 nan 8.290 nan 0.000 0.466 46 V N -0.022 119.694 119.914 -0.330 0.000 3.001 46 V HA 0.733 4.853 4.120 -0.000 0.000 0.314 46 V C -0.155 176.057 176.094 0.198 0.000 1.099 46 V CA -0.766 61.548 62.300 0.024 0.000 0.989 46 V CB 2.486 34.305 31.823 -0.006 0.000 1.040 46 V HN 0.651 nan 8.190 nan 0.000 0.434 47 D N 0.631 121.204 120.400 0.290 0.000 2.431 47 D HA 0.208 4.848 4.640 -0.000 0.000 0.213 47 D C 0.396 176.760 176.300 0.107 0.000 1.130 47 D CA -0.098 54.059 54.000 0.262 0.000 0.834 47 D CB 0.446 41.389 40.800 0.238 0.000 0.985 47 D HN 0.921 nan 8.370 nan 0.000 0.504 48 R N -1.039 119.502 120.500 0.069 0.000 2.728 48 R HA 0.338 4.678 4.340 -0.000 0.000 0.274 48 R C -1.325 174.988 176.300 0.022 0.000 1.032 48 R CA -0.799 55.317 56.100 0.027 0.000 0.866 48 R CB 0.639 30.931 30.300 -0.014 0.000 1.263 48 R HN -0.224 nan 8.270 nan 0.000 0.475 49 E N 0.977 121.185 120.200 0.013 0.000 2.376 49 E HA 0.268 4.618 4.350 -0.000 0.000 0.266 49 E C -0.236 176.363 176.600 -0.002 0.000 1.009 49 E CA 0.383 56.788 56.400 0.007 0.000 0.902 49 E CB 0.634 30.337 29.700 0.005 0.000 0.972 49 E HN 0.642 nan 8.360 nan 0.000 0.439 50 C N 0.056 119.353 119.300 -0.004 0.000 3.312 50 C HA 0.396 4.856 4.460 -0.000 0.000 0.332 50 C C 1.121 176.104 174.990 -0.011 0.000 1.340 50 C CA -0.994 58.019 59.018 -0.009 0.000 1.265 50 C CB 1.531 29.266 27.740 -0.008 0.000 1.563 50 C HN 0.712 nan 8.230 nan 0.000 0.471 51 R N 0.400 120.891 120.500 -0.014 0.000 2.152 51 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 51 R C 2.210 178.499 176.300 -0.019 0.000 1.117 51 R CA 2.614 58.704 56.100 -0.016 0.000 0.981 51 R CB -1.223 29.067 30.300 -0.018 0.000 0.870 51 R HN 1.512 nan 8.270 nan 0.000 0.451 52 A N 0.331 123.139 122.820 -0.019 0.000 1.940 52 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 52 A C 2.580 180.144 177.584 -0.033 0.000 1.176 52 A CA 1.900 53.922 52.037 -0.026 0.000 0.631 52 A CB -1.097 17.890 19.000 -0.022 0.000 0.814 52 A HN 0.691 nan 8.150 nan 0.000 0.446 53 A N -0.217 122.585 122.820 -0.030 0.000 1.933 53 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 53 A C 1.914 179.484 177.584 -0.023 0.000 1.175 53 A CA 1.637 53.654 52.037 -0.033 0.000 0.628 53 A CB -0.488 18.499 19.000 -0.022 0.000 0.814 53 A HN 0.666 nan 8.150 nan 0.000 0.444 54 E N -0.333 119.857 120.200 -0.017 0.000 2.072 54 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 54 E C 1.866 178.456 176.600 -0.016 0.000 0.985 54 E CA 1.122 57.514 56.400 -0.013 0.000 0.801 54 E CB -0.291 29.403 29.700 -0.011 0.000 0.750 54 E HN 0.689 nan 8.360 nan 0.000 0.452 55 I N 1.417 121.975 120.570 -0.021 0.000 2.226 55 I HA -0.287 3.882 4.170 -0.000 0.000 0.245 55 I C 2.580 178.681 176.117 -0.026 0.000 1.100 55 I CA 1.012 62.297 61.300 -0.024 0.000 1.374 55 I CB -0.313 37.671 38.000 -0.027 0.000 1.057 55 I HN 0.084 nan 8.210 nan 0.000 0.413 56 A N 0.737 123.538 122.820 -0.032 0.000 1.883 56 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 56 A C 2.546 180.117 177.584 -0.021 0.000 1.186 56 A CA 2.021 54.038 52.037 -0.034 0.000 0.624 56 A CB -0.980 17.990 19.000 -0.049 0.000 0.822 56 A HN 0.433 nan 8.150 nan 0.000 0.444 57 A N -0.329 122.482 122.820 -0.015 0.000 1.933 57 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 57 A C 1.868 179.449 177.584 -0.005 0.000 1.175 57 A CA 1.747 53.781 52.037 -0.004 0.000 0.628 57 A CB -0.550 18.451 19.000 0.000 0.000 0.814 57 A HN 0.642 nan 8.150 nan 0.000 0.444 58 E N -0.417 119.777 120.200 -0.009 0.000 2.204 58 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 58 E C 1.732 178.326 176.600 -0.010 0.000 0.990 58 E CA 0.846 57.241 56.400 -0.009 0.000 0.821 58 E CB -0.178 29.515 29.700 -0.011 0.000 0.750 58 E HN 0.608 nan 8.360 nan 0.000 0.477 59 A N 0.218 123.030 122.820 -0.013 0.000 2.307 59 A HA 0.149 4.468 4.320 -0.000 0.000 0.218 59 A C 0.662 178.241 177.584 -0.009 0.000 1.228 59 A CA 0.057 52.086 52.037 -0.015 0.000 0.857 59 A CB 0.067 19.053 19.000 -0.023 0.000 0.897 59 A HN 0.038 nan 8.150 nan 0.000 0.495 60 S N -1.292 114.406 115.700 -0.003 0.000 3.641 60 S HA -0.130 4.340 4.470 -0.000 0.000 0.346 60 S C 0.071 174.674 174.600 0.006 0.000 1.074 60 S CA 0.732 58.934 58.200 0.004 0.000 1.026 60 S CB -2.044 61.160 63.200 0.006 0.000 0.908 60 S HN 0.555 nan 8.310 nan 0.000 0.479 61 V N 2.148 122.061 119.914 -0.002 0.000 2.427 61 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 61 V C -1.872 174.225 176.094 0.005 0.000 1.034 61 V CA -1.974 60.322 62.300 -0.006 0.000 0.893 61 V CB 1.299 33.106 31.823 -0.026 0.000 0.982 61 V HN 0.039 nan 8.190 nan 0.000 0.452 62 P HA 0.148 nan 4.420 nan 0.000 0.266 62 P C -0.800 176.531 177.300 0.052 0.000 1.195 62 P CA 0.110 63.250 63.100 0.066 0.000 0.768 62 P CB 0.525 32.304 31.700 0.133 0.000 0.838 63 V N 4.359 124.320 119.914 0.079 0.000 2.495 63 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 63 V C -0.154 176.040 176.094 0.166 0.000 1.031 63 V CA -0.448 61.874 62.300 0.037 0.000 0.871 63 V CB 0.938 32.756 31.823 -0.008 0.000 0.988 63 V HN 0.438 nan 8.190 nan 0.000 0.432 64 F N 1.412 121.388 119.950 0.043 0.000 2.538 64 F HA 0.902 5.429 4.527 -0.000 0.000 0.325 64 F C -0.141 175.710 175.800 0.085 0.000 1.066 64 F CA -0.640 57.407 58.000 0.079 0.000 0.946 64 F CB 1.912 40.981 39.000 0.115 0.000 1.199 64 F HN 0.306 nan 8.300 nan 0.000 0.473 65 T N 2.537 117.248 114.554 0.262 0.000 2.841 65 T HA 0.583 4.933 4.350 -0.000 0.000 0.285 65 T C -1.141 173.735 174.700 0.293 0.000 0.991 65 T CA -0.623 61.590 62.100 0.188 0.000 0.966 65 T CB 1.574 70.525 68.868 0.139 0.000 0.962 65 T HN 0.583 nan 8.240 nan 0.000 0.438 66 V N 4.658 124.778 119.914 0.343 0.000 2.385 66 V HA 0.391 4.511 4.120 -0.000 0.000 0.277 66 V C 0.080 176.527 176.094 0.588 0.000 1.012 66 V CA -0.944 61.618 62.300 0.438 0.000 0.832 66 V CB 0.893 32.922 31.823 0.344 0.000 1.028 66 V HN 0.724 nan 8.190 nan 0.000 0.436 67 R N 2.550 123.324 120.500 0.457 0.000 2.357 67 R HA 0.336 4.676 4.340 -0.000 0.000 0.296 67 R C 1.028 177.552 176.300 0.374 0.000 1.052 67 R CA -0.718 55.579 56.100 0.328 0.000 0.988 67 R CB 1.509 31.909 30.300 0.167 0.000 1.025 67 R HN 0.540 nan 8.270 nan 0.000 0.469 68 L N 3.783 125.006 121.223 -0.000 0.000 2.079 68 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 68 L C 2.038 178.937 176.870 0.050 0.000 1.081 68 L CA 2.213 56.927 54.840 -0.211 0.000 0.752 68 L CB -0.617 41.100 42.059 -0.570 0.000 0.896 68 L HN 0.864 nan 8.230 nan 0.000 0.433 69 A N -1.287 121.543 122.820 0.016 0.000 2.070 69 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 69 A C 1.706 179.307 177.584 0.027 0.000 1.159 69 A CA 1.675 53.721 52.037 0.014 0.000 0.656 69 A CB -0.661 18.336 19.000 -0.006 0.000 0.800 69 A HN 0.551 nan 8.150 nan 0.000 0.453 70 D N -0.730 119.694 120.400 0.040 0.000 2.328 70 D HA 0.085 4.725 4.640 -0.000 0.000 0.226 70 D C 0.026 176.107 176.300 -0.365 0.000 1.066 70 D CA 0.401 54.330 54.000 -0.119 0.000 0.861 70 D CB -0.016 40.709 40.800 -0.125 0.000 0.912 70 D HN 0.535 nan 8.370 nan 0.000 0.521 71 H N -0.731 118.414 119.070 0.126 0.000 2.797 71 H HA 0.205 4.761 4.556 -0.000 0.000 0.372 71 H C -1.488 173.898 175.328 0.097 0.000 1.168 71 H CA -1.333 54.796 56.048 0.135 0.000 1.163 71 H CB 2.306 32.202 29.762 0.224 0.000 1.778 71 H HN -0.199 nan 8.280 nan 0.000 0.551 72 P HA -0.039 nan 4.420 nan 0.000 0.231 72 P C 0.039 177.409 177.300 0.117 0.000 1.168 72 P CA 0.585 63.759 63.100 0.123 0.000 0.779 72 P CB 0.842 32.603 31.700 0.102 0.000 0.844 73 S N -1.165 114.629 115.700 0.158 0.000 2.615 73 S HA 0.374 4.844 4.470 -0.000 0.000 0.269 73 S C 0.968 175.671 174.600 0.172 0.000 1.161 73 S CA -0.886 57.389 58.200 0.126 0.000 0.817 73 S CB 1.750 65.011 63.200 0.103 0.000 1.131 73 S HN 0.052 nan 8.310 nan 0.000 0.467 74 R N -0.090 120.492 120.500 0.136 0.000 2.115 74 R HA 0.056 4.396 4.340 -0.000 0.000 0.230 74 R C 1.608 178.074 176.300 0.277 0.000 1.111 74 R CA 1.885 58.105 56.100 0.199 0.000 0.976 74 R CB -1.757 28.608 30.300 0.108 0.000 0.870 74 R HN 0.741 nan 8.270 nan 0.000 0.445 75 D N 1.501 122.007 120.400 0.177 0.000 2.117 75 D HA 0.019 4.659 4.640 -0.000 0.000 0.198 75 D C 2.157 178.528 176.300 0.119 0.000 0.982 75 D CA 1.419 55.504 54.000 0.141 0.000 0.828 75 D CB -0.306 40.551 40.800 0.096 0.000 0.967 75 D HN 0.500 nan 8.370 nan 0.000 0.464 76 A N -0.634 122.262 122.820 0.126 0.000 1.902 76 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 76 A C 2.126 179.674 177.584 -0.059 0.000 1.181 76 A CA 1.837 53.924 52.037 0.084 0.000 0.623 76 A CB -1.068 18.033 19.000 0.168 0.000 0.818 76 A HN 0.768 nan 8.150 nan 0.000 0.443 77 W N 1.212 122.400 121.300 -0.186 0.000 2.358 77 W HA -0.209 4.451 4.660 -0.000 0.000 0.303 77 W C 1.612 178.050 176.519 -0.134 0.000 1.208 77 W CA 1.940 59.094 57.345 -0.319 0.000 1.274 77 W CB -0.207 29.219 29.460 -0.056 0.000 1.138 77 W HN 0.449 nan 8.180 nan 0.000 0.515 78 D N -0.051 120.326 120.400 -0.039 0.000 2.104 78 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 78 D C 2.124 178.321 176.300 -0.172 0.000 0.994 78 D CA 2.411 56.310 54.000 -0.168 0.000 0.830 78 D CB -0.475 40.392 40.800 0.111 0.000 0.959 78 D HN 0.116 nan 8.370 nan 0.000 0.452 79 V N 0.800 120.651 119.914 -0.104 0.000 2.332 79 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 79 V C 2.614 178.625 176.094 -0.137 0.000 1.055 79 V CA 1.941 64.190 62.300 -0.086 0.000 1.038 79 V CB -0.976 30.821 31.823 -0.044 0.000 0.651 79 V HN 0.345 nan 8.190 nan 0.000 0.450 80 A N -0.514 122.159 122.820 -0.245 0.000 1.898 80 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 80 A C 2.239 179.708 177.584 -0.191 0.000 1.181 80 A CA 1.956 53.865 52.037 -0.213 0.000 0.620 80 A CB -0.510 18.303 19.000 -0.311 0.000 0.819 80 A HN 0.504 nan 8.150 nan 0.000 0.442 81 I N -0.644 119.707 120.570 -0.365 0.000 2.439 81 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 81 I C 2.233 178.376 176.117 0.043 0.000 1.139 81 I CA 1.688 62.858 61.300 -0.217 0.000 1.438 81 I CB -0.035 37.626 38.000 -0.565 0.000 1.085 81 I HN 0.299 nan 8.210 nan 0.000 0.427 82 T N 0.969 115.561 114.554 0.064 0.000 2.737 82 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 82 T C 1.952 176.685 174.700 0.055 0.000 1.038 82 T CA 1.369 63.567 62.100 0.163 0.000 1.144 82 T CB -0.339 68.570 68.868 0.069 0.000 0.866 82 T HN 0.522 nan 8.240 nan 0.000 0.434 83 A N 1.449 124.252 122.820 -0.029 0.000 1.902 83 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 83 A C 2.631 180.147 177.584 -0.114 0.000 1.181 83 A CA 1.826 53.825 52.037 -0.064 0.000 0.623 83 A CB -1.084 17.876 19.000 -0.066 0.000 0.818 83 A HN 0.502 nan 8.150 nan 0.000 0.443 84 A N -1.097 121.629 122.820 -0.156 0.000 1.898 84 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 84 A C 2.310 179.557 177.584 -0.563 0.000 1.181 84 A CA 2.262 54.065 52.037 -0.389 0.000 0.620 84 A CB -1.158 17.611 19.000 -0.384 0.000 0.819 84 A HN 0.428 nan 8.150 nan 0.000 0.442 85 T N 0.213 114.619 114.554 -0.247 0.000 2.737 85 T HA 0.043 4.393 4.350 -0.000 0.000 0.265 85 T C 2.224 176.919 174.700 -0.007 0.000 1.038 85 T CA 1.433 63.480 62.100 -0.088 0.000 1.144 85 T CB -0.434 68.482 68.868 0.081 0.000 0.866 85 T HN 0.569 nan 8.240 nan 0.000 0.434 86 A N 1.400 124.291 122.820 0.118 0.000 2.019 86 A HA 0.187 4.507 4.320 -0.000 0.000 0.219 86 A C 2.554 180.136 177.584 -0.004 0.000 1.164 86 A CA 1.604 53.747 52.037 0.176 0.000 0.644 86 A CB -0.914 18.135 19.000 0.081 0.000 0.805 86 A HN 0.498 nan 8.150 nan 0.000 0.449 87 A N -1.391 121.350 122.820 -0.131 0.000 2.070 87 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 87 A C 1.784 179.171 177.584 -0.328 0.000 1.159 87 A CA 1.359 53.247 52.037 -0.250 0.000 0.656 87 A CB -0.750 18.032 19.000 -0.363 0.000 0.800 87 A HN 0.671 nan 8.150 nan 0.000 0.453 88 H N -0.631 118.379 119.070 -0.099 0.000 2.539 88 H HA 0.118 4.674 4.556 -0.000 0.000 0.269 88 H C -0.233 175.084 175.328 -0.017 0.000 0.980 88 H CA 0.548 56.564 56.048 -0.054 0.000 1.152 88 H CB 0.017 29.752 29.762 -0.046 0.000 1.407 88 H HN 0.616 nan 8.280 nan 0.000 0.564 89 E N 0.436 120.673 120.200 0.063 0.000 2.252 89 E HA -0.142 4.208 4.350 -0.000 0.000 0.218 89 E C -2.420 174.230 176.600 0.084 0.000 1.253 89 E CA -0.205 56.233 56.400 0.064 0.000 0.705 89 E CB -0.781 28.936 29.700 0.028 0.000 1.172 89 E HN 0.473 nan 8.360 nan 0.000 0.369 90 P HA 0.043 nan 4.420 nan 0.000 0.275 90 P C 0.125 177.471 177.300 0.078 0.000 1.228 90 P CA -0.026 63.107 63.100 0.055 0.000 0.786 90 P CB 0.765 32.442 31.700 -0.039 0.000 0.927 91 D N 0.979 121.406 120.400 0.045 0.000 2.301 91 D HA 0.140 4.780 4.640 -0.000 0.000 0.206 91 D C 0.600 176.922 176.300 0.036 0.000 0.979 91 D CA 0.980 55.007 54.000 0.044 0.000 0.874 91 D CB 0.486 41.300 40.800 0.022 0.000 0.968 91 D HN 0.299 nan 8.370 nan 0.000 0.510 92 L N 0.314 121.541 121.223 0.007 0.000 2.466 92 L HA 0.430 4.769 4.340 -0.000 0.000 0.258 92 L C -1.119 175.718 176.870 -0.056 0.000 0.973 92 L CA -0.873 53.961 54.840 -0.010 0.000 0.826 92 L CB 3.311 45.371 42.059 0.001 0.000 1.372 92 L HN -0.378 nan 8.230 nan 0.000 0.409 93 V N 2.366 122.240 119.914 -0.066 0.000 2.531 93 V HA 0.461 4.580 4.120 -0.000 0.000 0.301 93 V C -0.426 175.642 176.094 -0.042 0.000 1.034 93 V CA -0.678 61.569 62.300 -0.088 0.000 0.865 93 V CB 2.373 34.116 31.823 -0.133 0.000 0.995 93 V HN 0.401 nan 8.190 nan 0.000 0.424 94 V N 4.138 124.022 119.914 -0.051 0.000 2.370 94 V HA 0.414 4.534 4.120 -0.000 0.000 0.283 94 V C 0.720 176.777 176.094 -0.062 0.000 1.023 94 V CA 0.167 62.443 62.300 -0.041 0.000 0.857 94 V CB 1.769 33.576 31.823 -0.027 0.000 0.985 94 V HN 1.049 nan 8.190 nan 0.000 0.443 95 S N 2.639 118.314 115.700 -0.041 0.000 2.754 95 S HA 0.259 4.729 4.470 -0.000 0.000 0.247 95 S C 1.433 176.068 174.600 0.058 0.000 1.031 95 S CA 0.323 58.510 58.200 -0.023 0.000 1.014 95 S CB 0.815 63.987 63.200 -0.047 0.000 0.918 95 S HN 0.818 nan 8.310 nan 0.000 0.519 96 A N 1.888 124.724 122.820 0.026 0.000 1.940 96 A HA 0.191 4.511 4.320 -0.000 0.000 0.219 96 A C 2.036 179.660 177.584 0.067 0.000 1.176 96 A CA 1.587 53.647 52.037 0.038 0.000 0.631 96 A CB -1.231 17.779 19.000 0.017 0.000 0.814 96 A HN 0.753 nan 8.150 nan 0.000 0.446 97 G N -2.522 106.322 108.800 0.072 0.000 3.141 97 G HA2 0.328 4.288 3.960 -0.000 0.000 0.218 97 G HA3 0.328 4.288 3.960 -0.000 0.000 0.218 97 G C 0.042 175.025 174.900 0.139 0.000 1.170 97 G CA -0.296 44.850 45.100 0.076 0.000 0.769 97 G HN 0.281 nan 8.290 nan 0.000 0.546 98 F N 0.963 120.897 119.950 -0.027 0.000 2.410 98 F HA 0.561 5.088 4.527 -0.000 0.000 0.348 98 F C 1.026 176.819 175.800 -0.012 0.000 1.106 98 F CA -1.170 56.816 58.000 -0.024 0.000 1.163 98 F CB 1.467 40.446 39.000 -0.035 0.000 1.129 98 F HN -0.094 nan 8.300 nan 0.000 0.516 99 M N 6.252 125.587 119.600 -0.442 0.000 2.655 99 M HA 0.291 4.771 4.480 -0.000 0.000 0.311 99 M C -0.340 175.699 176.300 -0.436 0.000 1.229 99 M CA 0.159 55.264 55.300 -0.324 0.000 0.972 99 M CB 0.018 32.482 32.600 -0.227 0.000 1.366 99 M HN 0.351 nan 8.290 nan 0.000 0.500 100 R N 0.501 120.629 120.500 -0.621 0.000 2.744 100 R HA 0.597 4.937 4.340 -0.000 0.000 0.279 100 R C -0.852 175.410 176.300 -0.063 0.000 0.977 100 R CA -0.863 54.996 56.100 -0.402 0.000 0.906 100 R CB 2.562 32.533 30.300 -0.548 0.000 1.197 100 R HN 0.180 nan 8.270 nan 0.000 0.463 101 I N 3.431 124.000 120.570 -0.002 0.000 2.452 101 I HA 0.079 4.249 4.170 -0.000 0.000 0.287 101 I C 0.397 176.670 176.117 0.260 0.000 1.079 101 I CA -0.140 61.227 61.300 0.112 0.000 1.387 101 I CB 0.428 38.468 38.000 0.067 0.000 1.404 101 I HN 0.263 nan 8.210 nan 0.000 0.522 102 L N 6.413 127.776 121.223 0.233 0.000 2.410 102 L HA 0.283 4.622 4.340 -0.000 0.000 0.273 102 L C 1.082 178.088 176.870 0.226 0.000 1.152 102 L CA -0.089 54.855 54.840 0.172 0.000 0.855 102 L CB 0.427 42.420 42.059 -0.110 0.000 1.129 102 L HN 0.689 nan 8.230 nan 0.000 0.463 103 G N 2.777 111.740 108.800 0.271 0.000 2.557 103 G HA2 0.315 4.275 3.960 -0.000 0.000 0.292 103 G HA3 0.315 4.275 3.960 -0.000 0.000 0.292 103 G C -1.708 173.325 174.900 0.221 0.000 1.237 103 G CA -0.829 44.418 45.100 0.245 0.000 0.978 103 G HN 0.496 nan 8.290 nan 0.000 0.498 104 P HA -0.100 nan 4.420 nan 0.000 0.218 104 P C 1.370 178.736 177.300 0.109 0.000 1.149 104 P CA 0.977 64.147 63.100 0.118 0.000 0.817 104 P CB 0.286 32.031 31.700 0.076 0.000 0.785 105 Q N -0.965 118.901 119.800 0.110 0.000 2.079 105 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 105 Q C 2.175 178.226 176.000 0.084 0.000 0.974 105 Q CA 1.132 56.973 55.803 0.064 0.000 0.840 105 Q CB -1.128 27.636 28.738 0.043 0.000 0.898 105 Q HN 0.290 nan 8.270 nan 0.000 0.430 106 F N 1.150 121.126 119.950 0.044 0.000 2.102 106 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 106 F C 2.059 177.963 175.800 0.173 0.000 1.105 106 F CA 1.083 59.162 58.000 0.131 0.000 1.239 106 F CB -0.072 39.003 39.000 0.125 0.000 0.991 106 F HN -0.026 nan 8.300 nan 0.000 0.474 107 L N -0.950 120.499 121.223 0.376 0.000 2.141 107 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 107 L C 2.691 179.639 176.870 0.129 0.000 1.094 107 L CA 1.245 56.265 54.840 0.301 0.000 0.763 107 L CB -0.908 41.306 42.059 0.258 0.000 0.908 107 L HN 0.201 nan 8.230 nan 0.000 0.437 108 S N 0.146 115.867 115.700 0.036 0.000 2.374 108 S HA -0.271 4.199 4.470 -0.000 0.000 0.227 108 S C 2.175 176.692 174.600 -0.137 0.000 1.037 108 S CA 1.812 59.989 58.200 -0.038 0.000 1.024 108 S CB -0.072 63.096 63.200 -0.054 0.000 0.861 108 S HN 0.389 nan 8.310 nan 0.000 0.456 109 R N -1.542 118.771 120.500 -0.311 0.000 2.112 109 R HA 0.173 4.513 4.340 -0.000 0.000 0.216 109 R C 0.836 176.712 176.300 -0.707 0.000 1.080 109 R CA 1.215 56.916 56.100 -0.664 0.000 0.996 109 R CB -0.088 29.527 30.300 -1.141 0.000 0.902 109 R HN 0.487 nan 8.270 nan 0.000 0.449 110 F N -1.308 118.536 119.950 -0.176 0.000 2.706 110 F HA 0.212 4.739 4.527 -0.000 0.000 0.313 110 F C -0.240 175.576 175.800 0.026 0.000 1.096 110 F CA -1.070 56.838 58.000 -0.153 0.000 1.219 110 F CB -0.116 38.643 39.000 -0.401 0.000 1.051 110 F HN -0.093 nan 8.300 nan 0.000 0.568 111 Y N 1.464 121.837 120.300 0.122 0.000 2.717 111 Y HA 0.348 4.898 4.550 -0.000 0.000 0.330 111 Y C 1.305 177.259 175.900 0.090 0.000 1.217 111 Y CA 0.910 59.082 58.100 0.119 0.000 1.506 111 Y CB 0.470 38.980 38.460 0.084 0.000 1.268 111 Y HN 0.369 nan 8.280 nan 0.000 0.561 112 G N 4.976 113.298 108.800 -0.797 0.000 2.234 112 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 112 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 112 G C 1.115 175.892 174.900 -0.206 0.000 0.997 112 G CA 0.399 45.165 45.100 -0.555 0.000 0.623 112 G HN 0.637 nan 8.290 nan 0.000 0.514 113 R N 0.073 120.527 120.500 -0.076 0.000 2.476 113 R HA 0.238 4.578 4.340 -0.000 0.000 0.276 113 R C -0.202 176.113 176.300 0.026 0.000 0.941 113 R CA 0.547 56.652 56.100 0.008 0.000 1.088 113 R CB 0.872 31.227 30.300 0.091 0.000 1.216 113 R HN 0.304 nan 8.270 nan 0.000 0.533 114 T N 1.924 116.504 114.554 0.043 0.000 2.779 114 T HA 0.480 4.830 4.350 -0.000 0.000 0.280 114 T C -0.430 174.285 174.700 0.025 0.000 0.987 114 T CA -0.376 61.772 62.100 0.081 0.000 0.966 114 T CB 1.700 70.710 68.868 0.237 0.000 0.933 114 T HN -0.022 nan 8.240 nan 0.000 0.442 115 L N 3.551 124.768 121.223 -0.010 0.000 2.346 115 L HA 0.635 4.975 4.340 -0.000 0.000 0.276 115 L C -0.052 176.759 176.870 -0.099 0.000 1.006 115 L CA -1.033 53.770 54.840 -0.063 0.000 0.817 115 L CB 1.852 43.884 42.059 -0.045 0.000 1.272 115 L HN 0.481 nan 8.230 nan 0.000 0.421 116 N N 0.437 118.992 118.700 -0.243 0.000 2.453 116 N HA 0.613 5.353 4.740 -0.000 0.000 0.290 116 N C -1.022 174.311 175.510 -0.294 0.000 1.250 116 N CA -0.259 52.629 53.050 -0.270 0.000 0.815 116 N CB 2.367 40.639 38.487 -0.358 0.000 1.381 116 N HN 0.680 nan 8.380 nan 0.000 0.510 117 T N -1.896 112.609 114.554 -0.082 0.000 2.916 117 T HA 0.567 4.917 4.350 -0.000 0.000 0.292 117 T C -1.092 173.748 174.700 0.233 0.000 1.064 117 T CA -0.480 61.656 62.100 0.060 0.000 1.011 117 T CB 1.850 70.753 68.868 0.058 0.000 1.152 117 T HN 0.597 nan 8.240 nan 0.000 0.510 118 H N 0.958 120.122 119.070 0.156 0.000 2.954 118 H HA 0.494 5.050 4.556 -0.000 0.000 0.361 118 H C -2.740 172.640 175.328 0.088 0.000 1.122 118 H CA -1.802 54.331 56.048 0.142 0.000 1.217 118 H CB 2.666 32.531 29.762 0.172 0.000 1.776 118 H HN 0.422 nan 8.280 nan 0.000 0.533 119 P HA 0.323 nan 4.420 nan 0.000 0.220 119 P C -1.123 176.024 177.300 -0.255 0.000 1.793 119 P CA 0.197 63.122 63.100 -0.292 0.000 0.917 119 P CB -0.068 31.414 31.700 -0.363 0.000 1.755 120 A N 0.534 123.333 122.820 -0.035 0.000 2.599 120 A HA 0.553 4.873 4.320 -0.000 0.000 0.290 120 A C -1.070 176.639 177.584 0.209 0.000 1.101 120 A CA -0.724 51.405 52.037 0.154 0.000 0.674 120 A CB 0.642 19.829 19.000 0.311 0.000 1.277 120 A HN 0.096 nan 8.150 nan 0.000 0.419 121 L N 1.884 123.209 121.223 0.169 0.000 2.375 121 L HA 0.245 4.585 4.340 -0.000 0.000 0.276 121 L C -0.356 176.554 176.870 0.067 0.000 1.162 121 L CA -0.105 54.800 54.840 0.107 0.000 0.991 121 L CB -0.412 41.692 42.059 0.075 0.000 1.315 121 L HN 0.532 nan 8.230 nan 0.000 0.431 122 L N 5.165 126.425 121.223 0.062 0.000 2.506 122 L HA 0.037 4.377 4.340 -0.000 0.000 0.281 122 L C -0.866 175.968 176.870 -0.061 0.000 1.228 122 L CA -0.916 53.900 54.840 -0.041 0.000 0.850 122 L CB 0.348 42.335 42.059 -0.120 0.000 1.110 122 L HN 0.408 nan 8.230 nan 0.000 0.496 123 P HA 0.068 nan 4.420 nan 0.000 0.255 123 P C 0.022 177.209 177.300 -0.189 0.000 1.248 123 P CA 0.043 63.058 63.100 -0.142 0.000 0.807 123 P CB 0.343 31.965 31.700 -0.130 0.000 1.150 124 A N 0.421 123.109 122.820 -0.220 0.000 2.462 124 A HA 0.318 4.637 4.320 -0.000 0.000 0.243 124 A C 0.007 177.436 177.584 -0.258 0.000 1.076 124 A CA -0.193 51.567 52.037 -0.461 0.000 0.773 124 A CB -0.996 17.670 19.000 -0.556 0.000 1.010 124 A HN 0.119 nan 8.150 nan 0.000 0.493 125 F N -0.497 119.433 119.950 -0.033 0.000 2.891 125 F HA -0.139 4.388 4.527 -0.000 0.000 0.272 125 F C -1.810 174.070 175.800 0.133 0.000 1.004 125 F CA 0.514 58.533 58.000 0.032 0.000 0.938 125 F CB -2.252 36.766 39.000 0.031 0.000 0.939 125 F HN 0.499 nan 8.300 nan 0.000 0.833 126 P HA 0.534 nan 4.420 nan 0.000 0.275 126 P C 0.845 178.217 177.300 0.120 0.000 1.266 126 P CA 1.027 64.113 63.100 -0.024 0.000 0.793 126 P CB 1.481 33.106 31.700 -0.124 0.000 1.074 127 G N -0.214 108.641 108.800 0.091 0.000 2.660 127 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.247 127 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.247 127 G C 0.682 175.658 174.900 0.127 0.000 1.328 127 G CA 0.141 45.299 45.100 0.098 0.000 0.884 127 G HN 0.702 nan 8.290 nan 0.000 0.531 128 T N -3.424 111.083 114.554 -0.079 0.000 3.113 128 T HA 0.161 4.511 4.350 -0.000 0.000 0.256 128 T C 1.049 175.544 174.700 -0.342 0.000 1.131 128 T CA 1.792 63.752 62.100 -0.233 0.000 1.074 128 T CB -0.077 68.551 68.868 -0.400 0.000 0.944 128 T HN 0.724 nan 8.240 nan 0.000 0.516 129 H N 0.086 119.198 119.070 0.071 0.000 2.467 129 H HA 0.458 5.014 4.556 -0.000 0.000 0.275 129 H C 1.876 177.208 175.328 0.007 0.000 1.131 129 H CA -0.260 55.807 56.048 0.032 0.000 0.989 129 H CB 0.133 29.916 29.762 0.036 0.000 1.696 129 H HN 0.464 nan 8.280 nan 0.000 0.574 130 G N 0.558 109.398 108.800 0.066 0.000 2.432 130 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 130 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 130 G C 1.608 176.435 174.900 -0.121 0.000 1.135 130 G CA 0.822 45.961 45.100 0.066 0.000 0.767 130 G HN 0.249 nan 8.290 nan 0.000 0.550 131 V N 1.467 121.251 119.914 -0.216 0.000 2.270 131 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 131 V C 3.314 179.296 176.094 -0.188 0.000 1.043 131 V CA 1.911 64.049 62.300 -0.270 0.000 1.014 131 V CB -0.992 30.583 31.823 -0.413 0.000 0.645 131 V HN 0.446 nan 8.190 nan 0.000 0.447 132 A N 0.180 122.947 122.820 -0.088 0.000 1.940 132 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 132 A C 1.946 179.470 177.584 -0.101 0.000 1.176 132 A CA 2.227 54.227 52.037 -0.061 0.000 0.631 132 A CB -0.673 18.323 19.000 -0.008 0.000 0.814 132 A HN 0.566 nan 8.150 nan 0.000 0.446 133 D N -0.013 120.324 120.400 -0.105 0.000 2.117 133 D HA -0.007 4.633 4.640 -0.000 0.000 0.198 133 D C 2.246 178.257 176.300 -0.482 0.000 0.982 133 D CA 1.478 55.410 54.000 -0.112 0.000 0.828 133 D CB -0.520 40.339 40.800 0.098 0.000 0.967 133 D HN 0.428 nan 8.370 nan 0.000 0.464 134 A N 0.741 122.986 122.820 -0.959 0.000 1.902 134 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 134 A C 2.165 179.484 177.584 -0.440 0.000 1.181 134 A CA 1.011 52.282 52.037 -1.276 0.000 0.623 134 A CB -0.762 17.659 19.000 -0.965 0.000 0.818 134 A HN 0.226 nan 8.150 nan 0.000 0.443 135 L N -0.269 120.793 121.223 -0.268 0.000 2.017 135 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 135 L C 2.723 179.550 176.870 -0.071 0.000 1.073 135 L CA 2.183 56.947 54.840 -0.126 0.000 0.745 135 L CB -0.693 41.309 42.059 -0.094 0.000 0.894 135 L HN 0.347 nan 8.230 nan 0.000 0.432 136 A N -1.789 120.994 122.820 -0.062 0.000 1.933 136 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 136 A C 2.255 179.854 177.584 0.026 0.000 1.175 136 A CA 1.711 53.741 52.037 -0.012 0.000 0.628 136 A CB -1.117 17.888 19.000 0.008 0.000 0.814 136 A HN 0.595 nan 8.150 nan 0.000 0.444 137 Y N -0.044 120.228 120.300 -0.046 0.000 2.439 137 Y HA 0.182 4.732 4.550 -0.000 0.000 0.292 137 Y C 1.709 177.631 175.900 0.036 0.000 1.130 137 Y CA 1.051 59.181 58.100 0.050 0.000 1.254 137 Y CB -0.095 38.489 38.460 0.207 0.000 1.000 137 Y HN 0.505 nan 8.280 nan 0.000 0.554 138 G N 0.496 109.338 108.800 0.071 0.000 2.149 138 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 138 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 138 G C 0.109 175.075 174.900 0.109 0.000 1.018 138 G CA 0.141 45.261 45.100 0.032 0.000 0.728 138 G HN 0.707 nan 8.290 nan 0.000 0.508 139 V N -2.694 117.338 119.914 0.197 0.000 3.139 139 V HA 0.583 4.703 4.120 -0.000 0.000 0.307 139 V C 1.317 177.467 176.094 0.093 0.000 1.095 139 V CA 0.450 62.865 62.300 0.192 0.000 1.160 139 V CB 1.128 33.099 31.823 0.247 0.000 1.003 139 V HN 0.083 nan 8.190 nan 0.000 0.489 140 K N 1.721 122.172 120.400 0.085 0.000 2.354 140 K HA 0.378 4.698 4.320 -0.000 0.000 0.194 140 K C -0.124 176.504 176.600 0.047 0.000 1.045 140 K CA 0.427 56.745 56.287 0.052 0.000 1.026 140 K CB 0.820 33.346 32.500 0.045 0.000 0.866 140 K HN 0.596 nan 8.250 nan 0.000 0.530 141 V N 0.960 120.913 119.914 0.065 0.000 2.577 141 V HA 0.293 4.413 4.120 -0.000 0.000 0.303 141 V C 0.071 176.212 176.094 0.078 0.000 1.042 141 V CA -0.581 61.754 62.300 0.058 0.000 0.872 141 V CB 2.080 33.935 31.823 0.054 0.000 0.998 141 V HN 0.118 nan 8.190 nan 0.000 0.423 142 T N 2.596 117.185 114.554 0.058 0.000 2.602 142 T HA 0.966 5.316 4.350 -0.000 0.000 0.235 142 T C -0.001 174.733 174.700 0.057 0.000 0.882 142 T CA 0.186 62.330 62.100 0.074 0.000 1.123 142 T CB 1.771 70.655 68.868 0.027 0.000 1.662 142 T HN 1.306 nan 8.240 nan 0.000 0.536 143 G N -0.211 108.618 108.800 0.049 0.000 2.323 143 G HA2 0.583 4.542 3.960 -0.000 0.000 0.291 143 G HA3 0.583 4.542 3.960 -0.000 0.000 0.291 143 G C -1.637 173.290 174.900 0.045 0.000 1.278 143 G CA 0.021 45.148 45.100 0.045 0.000 0.860 143 G HN 1.032 nan 8.290 nan 0.000 0.504 144 A N -0.926 121.927 122.820 0.054 0.000 2.380 144 A HA 0.938 5.258 4.320 -0.000 0.000 0.315 144 A C -0.340 177.302 177.584 0.097 0.000 1.101 144 A CA -0.321 51.757 52.037 0.068 0.000 0.771 144 A CB 1.897 20.929 19.000 0.054 0.000 1.287 144 A HN 1.181 nan 8.150 nan 0.000 0.436 145 T N 0.974 115.615 114.554 0.145 0.000 2.861 145 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 145 T C -0.829 173.986 174.700 0.191 0.000 1.003 145 T CA -0.330 61.873 62.100 0.172 0.000 0.977 145 T CB 1.444 70.441 68.868 0.215 0.000 0.996 145 T HN 0.499 nan 8.240 nan 0.000 0.448 146 V N 4.669 124.665 119.914 0.136 0.000 2.398 146 V HA 0.608 4.728 4.120 -0.000 0.000 0.286 146 V C -0.376 175.791 176.094 0.121 0.000 1.026 146 V CA -0.701 61.646 62.300 0.078 0.000 0.868 146 V CB 0.811 32.657 31.823 0.037 0.000 0.982 146 V HN 1.097 nan 8.190 nan 0.000 0.443 147 H N 2.487 121.588 119.070 0.052 0.000 2.985 147 H HA 0.719 5.274 4.556 -0.000 0.000 0.360 147 H C -1.126 174.230 175.328 0.047 0.000 1.221 147 H CA -1.214 54.861 56.048 0.044 0.000 1.121 147 H CB 1.091 30.879 29.762 0.043 0.000 1.854 147 H HN 0.432 nan 8.280 nan 0.000 0.551 148 L N 2.085 123.391 121.223 0.137 0.000 2.410 148 L HA 0.208 4.548 4.340 -0.000 0.000 0.273 148 L C -0.082 176.920 176.870 0.219 0.000 1.152 148 L CA -0.919 53.970 54.840 0.082 0.000 0.855 148 L CB 0.833 42.898 42.059 0.010 0.000 1.129 148 L HN 0.445 nan 8.230 nan 0.000 0.463 149 V N 3.039 123.049 119.914 0.159 0.000 2.637 149 V HA 0.055 4.175 4.120 -0.000 0.000 0.296 149 V C 0.117 176.436 176.094 0.375 0.000 1.046 149 V CA -0.023 62.421 62.300 0.241 0.000 1.066 149 V CB 1.090 33.026 31.823 0.188 0.000 0.968 149 V HN 0.940 nan 8.190 nan 0.000 0.483 150 D N 3.175 123.762 120.400 0.312 0.000 2.898 150 D HA 0.674 5.314 4.640 -0.000 0.000 0.266 150 D C 0.160 176.548 176.300 0.147 0.000 1.173 150 D CA -0.160 53.986 54.000 0.242 0.000 1.078 150 D CB 0.850 41.746 40.800 0.160 0.000 1.326 150 D HN 0.632 nan 8.370 nan 0.000 0.622 155 T N -2.463 112.021 114.554 -0.117 0.000 3.296 155 T HA 0.561 4.911 4.350 -0.000 0.000 0.285 155 T C 1.194 175.860 174.700 -0.056 0.000 1.014 155 T CA 0.476 62.491 62.100 -0.141 0.000 0.920 155 T CB 0.759 69.573 68.868 -0.089 0.000 1.143 155 T HN 0.915 nan 8.240 nan 0.000 0.522 156 G N 2.430 111.244 108.800 0.022 0.000 2.667 156 G HA2 0.474 4.434 3.960 -0.000 0.000 0.250 156 G HA3 0.474 4.434 3.960 -0.000 0.000 0.250 156 G C -2.619 172.357 174.900 0.127 0.000 1.212 156 G CA -1.273 43.922 45.100 0.159 0.000 0.874 156 G HN 0.196 nan 8.290 nan 0.000 0.561 157 P HA 0.059 nan 4.420 nan 0.000 0.264 157 P C -0.018 177.348 177.300 0.110 0.000 1.193 157 P CA 0.240 63.400 63.100 0.100 0.000 0.763 157 P CB 0.487 32.243 31.700 0.093 0.000 0.810 158 I N 3.815 124.432 120.570 0.079 0.000 2.471 158 I HA 0.017 4.187 4.170 -0.000 0.000 0.286 158 I C 1.588 177.745 176.117 0.066 0.000 1.079 158 I CA 0.109 61.464 61.300 0.091 0.000 1.398 158 I CB 0.449 38.482 38.000 0.055 0.000 1.403 158 I HN 0.346 nan 8.210 nan 0.000 0.530 159 L N 6.170 127.436 121.223 0.071 0.000 2.253 159 L HA 0.389 4.729 4.340 -0.000 0.000 0.205 159 L C 0.773 177.660 176.870 0.029 0.000 1.078 159 L CA 0.267 55.130 54.840 0.037 0.000 0.805 159 L CB -0.060 42.014 42.059 0.026 0.000 0.963 159 L HN 0.732 nan 8.230 nan 0.000 0.459 160 A N -0.401 122.446 122.820 0.044 0.000 2.589 160 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 160 A C -1.426 176.189 177.584 0.051 0.000 1.062 160 A CA -0.452 51.606 52.037 0.036 0.000 0.686 160 A CB 1.604 20.622 19.000 0.029 0.000 1.282 160 A HN 0.091 nan 8.150 nan 0.000 0.404 161 Q N -0.252 119.573 119.800 0.042 0.000 2.416 161 Q HA 0.677 5.017 4.340 -0.000 0.000 0.281 161 Q C -1.471 174.552 176.000 0.039 0.000 1.067 161 Q CA -0.780 55.053 55.803 0.049 0.000 0.809 161 Q CB 2.761 31.527 28.738 0.047 0.000 1.418 161 Q HN 0.684 nan 8.270 nan 0.000 0.411 162 Q N 1.519 121.345 119.800 0.042 0.000 2.284 162 Q HA 0.432 4.772 4.340 -0.000 0.000 0.269 162 Q C -2.756 173.266 176.000 0.037 0.000 1.026 162 Q CA -1.768 54.056 55.803 0.035 0.000 0.831 162 Q CB 2.224 30.982 28.738 0.033 0.000 1.322 162 Q HN 0.253 nan 8.270 nan 0.000 0.419 163 P HA 0.292 nan 4.420 nan 0.000 0.276 163 P C -0.986 176.332 177.300 0.029 0.000 1.244 163 P CA -0.336 62.785 63.100 0.034 0.000 0.801 163 P CB 1.184 32.903 31.700 0.031 0.000 1.006 164 V N 2.888 122.820 119.914 0.029 0.000 2.668 164 V HA 0.338 4.458 4.120 -0.000 0.000 0.304 164 V C -2.295 173.811 176.094 0.020 0.000 1.071 164 V CA -1.926 60.387 62.300 0.022 0.000 0.894 164 V CB 2.214 34.047 31.823 0.017 0.000 1.008 164 V HN 0.570 nan 8.190 nan 0.000 0.425 165 P HA 0.285 nan 4.420 nan 0.000 0.277 165 P C -0.795 176.511 177.300 0.010 0.000 1.240 165 P CA -0.161 62.949 63.100 0.017 0.000 0.798 165 P CB 1.512 33.221 31.700 0.015 0.000 0.979 166 V N 3.827 123.747 119.914 0.010 0.000 2.370 166 V HA 0.236 4.356 4.120 -0.000 0.000 0.279 166 V C 0.657 176.754 176.094 0.004 0.000 1.029 166 V CA -0.511 61.789 62.300 0.001 0.000 0.870 166 V CB 0.679 32.500 31.823 -0.004 0.000 0.984 166 V HN 0.359 nan 8.190 nan 0.000 0.451 167 L N 2.735 123.959 121.223 0.001 0.000 2.334 167 L HA 0.486 4.826 4.340 -0.000 0.000 0.277 167 L C 0.901 177.770 176.870 -0.001 0.000 1.075 167 L CA -0.433 54.409 54.840 0.002 0.000 0.804 167 L CB 0.868 42.928 42.059 0.003 0.000 1.174 167 L HN 0.818 nan 8.230 nan 0.000 0.438 168 D N 1.266 121.666 120.400 0.000 0.000 2.493 168 D HA 0.367 5.007 4.640 -0.000 0.000 0.240 168 D C 1.196 177.493 176.300 -0.003 0.000 1.142 168 D CA 0.498 54.496 54.000 -0.002 0.000 0.872 168 D CB 0.621 41.420 40.800 -0.001 0.000 1.173 168 D HN 1.004 nan 8.370 nan 0.000 0.467 169 G N 1.754 110.550 108.800 -0.006 0.000 2.176 169 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.253 169 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.253 169 G C 0.205 175.101 174.900 -0.007 0.000 0.979 169 G CA 0.235 45.331 45.100 -0.006 0.000 0.641 169 G HN 0.811 nan 8.290 nan 0.000 0.530 170 D N 1.905 122.301 120.400 -0.007 0.000 2.443 170 D HA 0.426 5.066 4.640 -0.000 0.000 0.239 170 D C 0.786 177.080 176.300 -0.010 0.000 1.136 170 D CA 0.769 54.764 54.000 -0.007 0.000 0.879 170 D CB 0.881 41.674 40.800 -0.010 0.000 1.195 170 D HN 0.561 nan 8.370 nan 0.000 0.443 171 D N -0.167 120.230 120.400 -0.005 0.000 2.494 171 D HA 0.079 4.719 4.640 -0.000 0.000 0.259 171 D C 0.945 177.245 176.300 0.001 0.000 1.109 171 D CA -0.585 53.412 54.000 -0.005 0.000 1.040 171 D CB 0.670 41.468 40.800 -0.002 0.000 1.175 171 D HN 0.143 nan 8.370 nan 0.000 0.584 172 E N -0.087 120.116 120.200 0.005 0.000 2.085 172 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 172 E C 1.436 178.074 176.600 0.062 0.000 0.994 172 E CA 1.285 57.698 56.400 0.023 0.000 0.801 172 E CB 0.014 29.733 29.700 0.031 0.000 0.743 172 E HN 0.721 nan 8.360 nan 0.000 0.453 173 E N -0.596 119.631 120.200 0.046 0.000 2.077 173 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 173 E C 1.862 178.488 176.600 0.043 0.000 0.989 173 E CA 1.702 58.128 56.400 0.043 0.000 0.800 173 E CB 0.043 29.751 29.700 0.014 0.000 0.746 173 E HN 0.176 nan 8.360 nan 0.000 0.452 174 T N 1.613 116.183 114.554 0.027 0.000 2.777 174 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 174 T C 1.796 176.514 174.700 0.030 0.000 1.040 174 T CA 1.051 63.163 62.100 0.021 0.000 1.141 174 T CB -0.253 68.621 68.868 0.009 0.000 0.868 174 T HN 0.116 nan 8.240 nan 0.000 0.444 175 L N 0.620 121.859 121.223 0.027 0.000 2.046 175 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 175 L C 2.229 179.130 176.870 0.052 0.000 1.077 175 L CA 1.929 56.779 54.840 0.017 0.000 0.747 175 L CB -0.783 41.265 42.059 -0.019 0.000 0.896 175 L HN 0.400 nan 8.230 nan 0.000 0.432 176 H N -1.161 117.892 119.070 -0.029 0.000 2.387 176 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 176 H C 2.221 177.535 175.328 -0.024 0.000 1.090 176 H CA 1.436 57.465 56.048 -0.031 0.000 1.332 176 H CB 0.288 30.033 29.762 -0.029 0.000 1.386 176 H HN 0.556 nan 8.280 nan 0.000 0.516 177 E N 0.583 120.857 120.200 0.125 0.000 2.077 177 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 177 E C 2.439 179.068 176.600 0.048 0.000 0.989 177 E CA 0.747 57.175 56.400 0.047 0.000 0.800 177 E CB -0.012 29.696 29.700 0.014 0.000 0.746 177 E HN 0.374 nan 8.360 nan 0.000 0.452 178 R N 0.344 120.870 120.500 0.044 0.000 2.081 178 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 178 R C 2.388 178.709 176.300 0.035 0.000 1.131 178 R CA 1.434 57.552 56.100 0.030 0.000 0.960 178 R CB -0.203 30.109 30.300 0.020 0.000 0.856 178 R HN 0.260 nan 8.270 nan 0.000 0.436 179 I N 0.477 121.075 120.570 0.046 0.000 2.202 179 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 179 I C 2.473 178.626 176.117 0.060 0.000 1.091 179 I CA 1.267 62.591 61.300 0.039 0.000 1.368 179 I CB -0.197 37.806 38.000 0.004 0.000 1.058 179 I HN -0.003 nan 8.210 nan 0.000 0.410 180 K N 0.221 120.678 120.400 0.096 0.000 2.103 180 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 180 K C 2.025 178.646 176.600 0.036 0.000 1.048 180 K CA 1.153 57.483 56.287 0.071 0.000 0.930 180 K CB -0.934 31.597 32.500 0.052 0.000 0.716 180 K HN 0.268 nan 8.250 nan 0.000 0.444 181 V N 0.915 120.846 119.914 0.029 0.000 2.282 181 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 181 V C 2.457 178.564 176.094 0.020 0.000 1.057 181 V CA 2.554 64.865 62.300 0.018 0.000 1.032 181 V CB -0.864 30.967 31.823 0.015 0.000 0.645 181 V HN 0.529 nan 8.190 nan 0.000 0.447 182 T N -0.928 113.642 114.554 0.026 0.000 2.857 182 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 182 T C 1.806 176.524 174.700 0.031 0.000 1.048 182 T CA 1.351 63.467 62.100 0.027 0.000 1.139 182 T CB -0.210 68.674 68.868 0.027 0.000 0.874 182 T HN 0.579 nan 8.240 nan 0.000 0.455 183 E N 0.906 121.127 120.200 0.035 0.000 2.097 183 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 183 E C 2.556 179.175 176.600 0.031 0.000 1.000 183 E CA 1.017 57.441 56.400 0.039 0.000 0.804 183 E CB -0.090 29.638 29.700 0.045 0.000 0.740 183 E HN 0.411 nan 8.360 nan 0.000 0.454 184 R N 0.362 120.876 120.500 0.023 0.000 2.066 184 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 184 R C 2.441 178.752 176.300 0.017 0.000 1.131 184 R CA 1.083 57.192 56.100 0.014 0.000 0.955 184 R CB -0.217 30.085 30.300 0.003 0.000 0.851 184 R HN 0.099 nan 8.270 nan 0.000 0.432 185 R N 0.436 120.948 120.500 0.020 0.000 2.096 185 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 185 R C 2.308 178.631 176.300 0.038 0.000 1.127 185 R CA 0.984 57.100 56.100 0.026 0.000 0.968 185 R CB -0.436 29.879 30.300 0.024 0.000 0.861 185 R HN 0.100 nan 8.270 nan 0.000 0.440 186 L N 0.853 122.098 121.223 0.037 0.000 2.056 186 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 186 L C 2.042 178.939 176.870 0.046 0.000 1.078 186 L CA 1.377 56.242 54.840 0.041 0.000 0.749 186 L CB -0.425 41.659 42.059 0.041 0.000 0.901 186 L HN 0.111 nan 8.230 nan 0.000 0.433 187 L N -1.358 119.890 121.223 0.042 0.000 2.046 187 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 187 L C 2.384 179.295 176.870 0.068 0.000 1.077 187 L CA 1.704 56.570 54.840 0.043 0.000 0.747 187 L CB -0.665 41.411 42.059 0.029 0.000 0.896 187 L HN 0.094 nan 8.230 nan 0.000 0.432 188 V N 0.069 120.027 119.914 0.074 0.000 2.332 188 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 188 V C 2.779 178.991 176.094 0.197 0.000 1.055 188 V CA 1.712 64.091 62.300 0.132 0.000 1.038 188 V CB -1.323 30.538 31.823 0.064 0.000 0.651 188 V HN 0.613 nan 8.190 nan 0.000 0.450 189 A N -0.269 122.624 122.820 0.123 0.000 1.930 189 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 189 A C 2.393 180.017 177.584 0.067 0.000 1.175 189 A CA 1.908 54.004 52.037 0.099 0.000 0.627 189 A CB -0.666 18.373 19.000 0.064 0.000 0.815 189 A HN 0.563 nan 8.150 nan 0.000 0.443 190 A N -0.601 122.254 122.820 0.058 0.000 1.930 190 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 190 A C 2.201 179.806 177.584 0.036 0.000 1.175 190 A CA 1.585 53.643 52.037 0.036 0.000 0.627 190 A CB -0.840 18.178 19.000 0.030 0.000 0.815 190 A HN 0.341 nan 8.150 nan 0.000 0.443 191 V N -0.048 119.903 119.914 0.062 0.000 2.332 191 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 191 V C 3.063 179.149 176.094 -0.013 0.000 1.055 191 V CA 2.019 64.354 62.300 0.058 0.000 1.038 191 V CB -1.176 30.729 31.823 0.137 0.000 0.651 191 V HN 0.614 nan 8.190 nan 0.000 0.450 192 A N -0.166 122.618 122.820 -0.059 0.000 1.902 192 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 192 A C 2.419 179.958 177.584 -0.075 0.000 1.181 192 A CA 2.085 53.973 52.037 -0.248 0.000 0.623 192 A CB -0.784 18.031 19.000 -0.309 0.000 0.818 192 A HN 0.572 nan 8.150 nan 0.000 0.443 193 A N -0.711 122.121 122.820 0.020 0.000 1.902 193 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 193 A C 2.104 179.772 177.584 0.139 0.000 1.181 193 A CA 1.727 53.841 52.037 0.128 0.000 0.623 193 A CB -0.577 18.433 19.000 0.017 0.000 0.818 193 A HN 0.563 nan 8.150 nan 0.000 0.443 194 L N -0.272 120.979 121.223 0.047 0.000 2.056 194 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 194 L C 2.707 179.585 176.870 0.015 0.000 1.078 194 L CA 1.997 56.856 54.840 0.032 0.000 0.749 194 L CB -0.966 41.098 42.059 0.009 0.000 0.901 194 L HN 0.362 nan 8.230 nan 0.000 0.433 195 A N -1.250 121.558 122.820 -0.020 0.000 1.877 195 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 195 A C 2.313 179.855 177.584 -0.071 0.000 1.186 195 A CA 2.497 54.502 52.037 -0.053 0.000 0.620 195 A CB -1.219 17.721 19.000 -0.100 0.000 0.822 195 A HN 0.585 nan 8.150 nan 0.000 0.443 196 T N -3.950 110.550 114.554 -0.090 0.000 2.978 196 T HA -0.015 4.335 4.350 -0.000 0.000 0.262 196 T C 1.526 176.045 174.700 -0.302 0.000 1.063 196 T CA 1.631 63.600 62.100 -0.218 0.000 1.140 196 T CB -0.362 68.317 68.868 -0.316 0.000 0.886 196 T HN 0.621 nan 8.240 nan 0.000 0.470 197 H N 0.653 119.698 119.070 -0.042 0.000 2.855 197 H HA 0.529 5.084 4.556 -0.000 0.000 0.259 197 H C 1.535 176.848 175.328 -0.025 0.000 0.972 197 H CA 0.181 56.211 56.048 -0.030 0.000 1.213 197 H CB 0.370 30.117 29.762 -0.026 0.000 1.451 197 H HN 0.662 nan 8.280 nan 0.000 0.484 198 G N 0.600 109.446 108.800 0.077 0.000 2.752 198 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.234 198 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.234 198 G C -0.842 174.083 174.900 0.041 0.000 1.367 198 G CA -0.122 45.002 45.100 0.039 0.000 0.879 198 G HN 0.497 nan 8.290 nan 0.000 0.563 199 V N 0.066 119.989 119.914 0.015 0.000 3.048 199 V HA 0.868 4.988 4.120 -0.000 0.000 0.303 199 V C 0.123 176.217 176.094 0.000 0.000 1.214 199 V CA 0.740 63.043 62.300 0.005 0.000 0.984 199 V CB 2.406 34.223 31.823 -0.011 0.000 1.054 199 V HN 2.190 nan 8.190 nan 0.000 0.430 200 T N 2.376 116.932 114.554 0.004 0.000 2.876 200 T HA 0.818 5.168 4.350 -0.000 0.000 0.289 200 T C -1.111 173.596 174.700 0.011 0.000 1.014 200 T CA -0.722 61.382 62.100 0.008 0.000 0.986 200 T CB 1.675 70.550 68.868 0.011 0.000 1.021 200 T HN 0.649 nan 8.240 nan 0.000 0.458 201 V N 2.841 122.768 119.914 0.022 0.000 2.444 201 V HA 0.586 4.706 4.120 -0.000 0.000 0.294 201 V C -0.537 175.581 176.094 0.040 0.000 1.022 201 V CA -0.726 61.594 62.300 0.035 0.000 0.850 201 V CB 1.609 33.466 31.823 0.056 0.000 0.992 201 V HN 0.909 nan 8.190 nan 0.000 0.426 202 V N 4.712 124.645 119.914 0.032 0.000 2.444 202 V HA 0.852 4.972 4.120 -0.000 0.000 0.294 202 V C 0.949 177.059 176.094 0.027 0.000 1.022 202 V CA 0.638 62.955 62.300 0.027 0.000 0.850 202 V CB 0.756 32.590 31.823 0.018 0.000 0.992 202 V HN 1.191 nan 8.190 nan 0.000 0.426 203 G N 5.926 114.743 108.800 0.028 0.000 2.601 203 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.306 203 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.306 203 G C 0.611 175.532 174.900 0.035 0.000 1.172 203 G CA 0.893 46.007 45.100 0.024 0.000 0.966 203 G HN 1.113 nan 8.290 nan 0.000 0.542 204 R N -0.461 120.057 120.500 0.030 0.000 2.565 204 R HA 0.478 4.817 4.340 -0.000 0.000 0.347 204 R C -0.043 176.278 176.300 0.035 0.000 1.010 204 R CA 0.550 56.674 56.100 0.039 0.000 1.126 204 R CB 0.196 30.512 30.300 0.027 0.000 1.331 204 R HN 0.378 nan 8.270 nan 0.000 0.552 205 T N 1.571 116.141 114.554 0.027 0.000 2.733 205 T HA 0.543 4.892 4.350 -0.000 0.000 0.294 205 T C -0.226 174.487 174.700 0.022 0.000 0.956 205 T CA -0.388 61.724 62.100 0.021 0.000 0.987 205 T CB 1.430 70.305 68.868 0.013 0.000 0.920 205 T HN 0.362 nan 8.240 nan 0.000 0.470 206 A N 3.634 126.466 122.820 0.021 0.000 2.274 206 A HA 0.656 4.976 4.320 -0.000 0.000 0.309 206 A C 0.337 177.924 177.584 0.004 0.000 1.226 206 A CA -0.594 51.451 52.037 0.014 0.000 0.853 206 A CB 0.422 19.431 19.000 0.015 0.000 1.146 206 A HN 0.695 nan 8.150 nan 0.000 0.518 207 T N 4.509 119.063 114.554 0.000 0.000 2.812 207 T HA 0.394 4.744 4.350 -0.000 0.000 0.282 207 T C 0.108 174.801 174.700 -0.012 0.000 0.990 207 T CA -0.554 61.541 62.100 -0.008 0.000 0.960 207 T CB 0.803 69.668 68.868 -0.005 0.000 0.948 207 T HN 0.611 nan 8.240 nan 0.000 0.438 208 M N 2.664 122.245 119.600 -0.032 0.000 2.249 208 M HA 0.239 4.719 4.480 -0.000 0.000 0.340 208 M C 1.274 177.566 176.300 -0.012 0.000 1.166 208 M CA -0.107 55.169 55.300 -0.038 0.000 1.115 208 M CB -0.095 32.426 32.600 -0.132 0.000 1.606 208 M HN 0.809 nan 8.290 nan 0.000 0.448 209 G N 1.659 110.494 108.800 0.058 0.000 2.570 209 G HA2 0.483 4.443 3.960 -0.000 0.000 0.276 209 G HA3 0.483 4.443 3.960 -0.000 0.000 0.276 209 G C 0.422 175.414 174.900 0.153 0.000 1.346 209 G CA -0.272 44.879 45.100 0.085 0.000 1.034 209 G HN 0.945 nan 8.290 nan 0.000 0.512 210 R N 0.000 120.581 120.500 0.135 0.000 2.786 210 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 210 R CA 0.000 56.193 56.100 0.155 0.000 0.921 210 R CB 0.000 30.341 30.300 0.068 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535