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 3gdf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPGQQATKHE SLLDQLSLKG KVVVVTGASG PKGMGIEAAR GCAEMGAAVA DATA SEQUENCE ITYASRAQGA EENVKELEKT YGIKAKAYKC QVDSYESCEK LVKDVVADFG DATA SEQUENCE QIDAFIANAG ATADSGILDG SVEAWNHVVQ VDLNGTFHCA KAVGHHFKER DATA SEQUENCE GTGSLVITAS MSGHIANFPQ EQTSYNVAKA GCIHMARSLA NEWRDFARVN DATA SEQUENCE SISPGYIDTG LSDFVPKETQ QLWHSMIPMG RDGLAKELKG AYVYFASDAS DATA SEQUENCE TYTTGADLLI DGGYTTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 P HA 0.186 nan 4.420 nan 0.000 0.248 2 P C 0.618 177.943 177.300 0.042 0.000 1.254 2 P CA 1.279 64.400 63.100 0.034 0.000 1.252 2 P CB -0.148 31.566 31.700 0.024 0.000 1.465 3 G N 2.764 111.599 108.800 0.059 0.000 2.915 3 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.337 3 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.337 3 G C -0.759 174.172 174.900 0.051 0.000 1.477 3 G CA -0.940 44.195 45.100 0.059 0.000 0.916 3 G HN 0.498 nan 8.290 nan 0.000 0.550 4 Q N 0.576 120.402 119.800 0.043 0.000 2.288 4 Q HA 0.409 4.747 4.340 -0.003 0.000 0.258 4 Q C 0.575 176.603 176.000 0.046 0.000 0.957 4 Q CA 0.082 55.907 55.803 0.036 0.000 0.919 4 Q CB 1.082 29.831 28.738 0.018 0.000 1.185 4 Q HN 0.596 nan 8.270 nan 0.000 0.408 5 Q N 0.453 120.274 119.800 0.035 0.000 2.195 5 Q HA 0.647 4.986 4.340 -0.003 0.000 0.250 5 Q C -0.729 175.289 176.000 0.030 0.000 0.988 5 Q CA -0.773 55.047 55.803 0.028 0.000 0.911 5 Q CB 1.504 30.248 28.738 0.011 0.000 1.258 5 Q HN 0.722 nan 8.270 nan 0.000 0.475 6 A N 0.567 123.395 122.820 0.013 0.000 2.332 6 A HA 0.345 4.663 4.320 -0.003 0.000 0.258 6 A C -0.147 177.440 177.584 0.005 0.000 1.087 6 A CA -0.470 51.571 52.037 0.008 0.000 0.802 6 A CB 0.149 19.131 19.000 -0.031 0.000 1.042 6 A HN 0.680 nan 8.150 nan 0.000 0.489 7 T N 1.921 116.487 114.554 0.020 0.000 2.939 7 T HA 0.045 4.394 4.350 -0.003 0.000 0.319 7 T C 0.984 175.678 174.700 -0.011 0.000 1.082 7 T CA 0.021 62.142 62.100 0.034 0.000 1.133 7 T CB 0.342 69.257 68.868 0.077 0.000 1.019 7 T HN 0.587 nan 8.240 nan 0.000 0.548 8 K N 0.531 120.885 120.400 -0.076 0.000 2.379 8 K HA 0.038 4.356 4.320 -0.003 0.000 0.194 8 K C 0.487 176.941 176.600 -0.242 0.000 1.031 8 K CA 0.493 56.669 56.287 -0.185 0.000 1.037 8 K CB 0.198 32.532 32.500 -0.277 0.000 0.824 8 K HN 0.652 nan 8.250 nan 0.000 0.516 9 H N 0.778 119.847 119.070 -0.000 0.000 2.527 9 H HA 0.104 4.658 4.556 -0.003 0.000 0.321 9 H C 0.880 176.209 175.328 0.001 0.000 1.087 9 H CA -0.023 56.026 56.048 0.001 0.000 1.337 9 H CB 2.022 31.786 29.762 0.004 0.000 1.440 9 H HN 0.006 nan 8.280 nan 0.000 0.490 10 E N 2.120 122.385 120.200 0.109 0.000 2.400 10 E HA -0.054 4.294 4.350 -0.003 0.000 0.195 10 E C 0.384 177.022 176.600 0.065 0.000 1.012 10 E CA 0.078 56.515 56.400 0.062 0.000 0.875 10 E CB 0.500 30.221 29.700 0.034 0.000 0.859 10 E HN 0.435 nan 8.360 nan 0.000 0.498 11 S N 0.699 116.450 115.700 0.084 0.000 2.545 11 S HA 0.136 4.605 4.470 -0.003 0.000 0.275 11 S C 1.261 175.881 174.600 0.033 0.000 1.299 11 S CA -0.506 57.724 58.200 0.050 0.000 1.048 11 S CB 0.826 64.051 63.200 0.042 0.000 0.938 11 S HN 0.305 nan 8.310 nan 0.000 0.496 12 L N 4.641 125.877 121.223 0.021 0.000 2.093 12 L HA -0.014 4.324 4.340 -0.003 0.000 0.208 12 L C 1.994 178.859 176.870 -0.008 0.000 1.085 12 L CA 1.185 56.035 54.840 0.016 0.000 0.755 12 L CB -0.282 41.789 42.059 0.020 0.000 0.904 12 L HN 0.785 nan 8.230 nan 0.000 0.435 13 L N -0.557 120.657 121.223 -0.016 0.000 2.191 13 L HA -0.237 4.101 4.340 -0.003 0.000 0.212 13 L C 1.789 178.609 176.870 -0.083 0.000 1.103 13 L CA 1.023 55.843 54.840 -0.034 0.000 0.769 13 L CB -0.430 41.616 42.059 -0.022 0.000 0.908 13 L HN 0.288 nan 8.230 nan 0.000 0.438 14 D N -0.934 119.389 120.400 -0.128 0.000 2.249 14 D HA -0.107 4.532 4.640 -0.003 0.000 0.205 14 D C 2.250 178.323 176.300 -0.377 0.000 0.962 14 D CA 0.626 54.426 54.000 -0.332 0.000 0.860 14 D CB 0.135 40.658 40.800 -0.461 0.000 0.955 14 D HN 0.307 nan 8.370 nan 0.000 0.505 15 Q N -0.169 119.542 119.800 -0.150 0.000 2.083 15 Q HA 0.037 4.375 4.340 -0.003 0.000 0.198 15 Q C 2.094 178.058 176.000 -0.060 0.000 0.969 15 Q CA 0.649 56.418 55.803 -0.057 0.000 0.838 15 Q CB 0.110 28.856 28.738 0.013 0.000 0.900 15 Q HN 0.289 nan 8.270 nan 0.000 0.436 16 L N 0.332 121.523 121.223 -0.052 0.000 2.291 16 L HA 0.004 4.342 4.340 -0.003 0.000 0.214 16 L C 1.268 178.109 176.870 -0.047 0.000 1.120 16 L CA -0.242 54.577 54.840 -0.035 0.000 0.799 16 L CB -0.038 42.014 42.059 -0.012 0.000 0.925 16 L HN 0.008 nan 8.230 nan 0.000 0.446 17 S N 0.222 115.875 115.700 -0.078 0.000 2.552 17 S HA 0.079 4.547 4.470 -0.003 0.000 0.289 17 S C 0.620 175.190 174.600 -0.049 0.000 1.304 17 S CA -0.176 57.982 58.200 -0.070 0.000 1.063 17 S CB 0.440 63.578 63.200 -0.104 0.000 0.848 17 S HN 0.233 nan 8.310 nan 0.000 0.499 18 L N 4.197 125.401 121.223 -0.031 0.000 2.910 18 L HA 0.282 4.620 4.340 -0.003 0.000 0.252 18 L C 0.562 177.433 176.870 0.000 0.000 1.195 18 L CA -0.187 54.644 54.840 -0.015 0.000 1.003 18 L CB 0.060 42.107 42.059 -0.020 0.000 1.328 18 L HN 0.542 nan 8.230 nan 0.000 0.540 19 K N 0.641 121.041 120.400 -0.000 0.000 2.448 19 K HA 0.250 4.569 4.320 -0.003 0.000 0.278 19 K C 1.211 177.831 176.600 0.033 0.000 1.009 19 K CA 0.782 57.080 56.287 0.018 0.000 0.995 19 K CB 0.528 33.037 32.500 0.014 0.000 0.917 19 K HN 0.249 nan 8.250 nan 0.000 0.481 20 G N 2.144 110.972 108.800 0.048 0.000 2.162 20 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.260 20 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.260 20 G C -0.180 174.760 174.900 0.066 0.000 0.976 20 G CA 0.291 45.427 45.100 0.059 0.000 0.655 20 G HN 0.533 nan 8.290 nan 0.000 0.533 21 K N -0.664 119.770 120.400 0.056 0.000 2.281 21 K HA 0.713 5.032 4.320 -0.003 0.000 0.242 21 K C -0.592 176.036 176.600 0.046 0.000 0.971 21 K CA -0.897 55.424 56.287 0.056 0.000 0.834 21 K CB 2.887 35.410 32.500 0.039 0.000 1.181 21 K HN 0.044 nan 8.250 nan 0.000 0.435 22 V N 1.943 121.883 119.914 0.044 0.000 2.444 22 V HA 0.334 4.452 4.120 -0.003 0.000 0.294 22 V C -0.773 175.292 176.094 -0.048 0.000 1.022 22 V CA -0.889 61.391 62.300 -0.033 0.000 0.850 22 V CB 1.558 33.365 31.823 -0.028 0.000 0.992 22 V HN 0.519 nan 8.190 nan 0.000 0.426 23 V N 6.402 126.242 119.914 -0.123 0.000 2.628 23 V HA 0.834 4.952 4.120 -0.003 0.000 0.306 23 V C -0.828 175.126 176.094 -0.233 0.000 1.045 23 V CA -0.425 61.807 62.300 -0.112 0.000 0.905 23 V CB 2.175 33.949 31.823 -0.082 0.000 0.997 23 V HN 0.800 nan 8.190 nan 0.000 0.436 24 V N 7.218 126.962 119.914 -0.283 0.000 2.604 24 V HA 0.823 4.941 4.120 -0.003 0.000 0.305 24 V C -1.042 174.725 176.094 -0.544 0.000 1.043 24 V CA -0.120 61.918 62.300 -0.437 0.000 0.888 24 V CB 2.016 33.527 31.823 -0.519 0.000 0.995 24 V HN 0.844 nan 8.190 nan 0.000 0.429 25 V N 5.768 125.438 119.914 -0.407 0.000 2.680 25 V HA 0.486 4.604 4.120 -0.003 0.000 0.309 25 V C 1.147 177.074 176.094 -0.279 0.000 1.052 25 V CA 0.298 62.390 62.300 -0.347 0.000 0.908 25 V CB 1.746 33.423 31.823 -0.244 0.000 1.001 25 V HN 1.097 nan 8.190 nan 0.000 0.431 26 T N 1.767 116.186 114.554 -0.224 0.000 2.613 26 T HA 0.030 4.379 4.350 -0.003 0.000 0.248 26 T C 1.857 176.532 174.700 -0.041 0.000 1.107 26 T CA 1.102 63.138 62.100 -0.107 0.000 1.238 26 T CB -0.882 67.970 68.868 -0.027 0.000 0.899 26 T HN 0.828 nan 8.240 nan 0.000 0.400 27 G N 1.882 110.671 108.800 -0.019 0.000 2.877 27 G HA2 0.079 4.037 3.960 -0.003 0.000 0.211 27 G HA3 0.079 4.037 3.960 -0.003 0.000 0.211 27 G C 1.416 176.326 174.900 0.018 0.000 1.367 27 G CA 1.752 46.858 45.100 0.011 0.000 0.807 27 G HN 1.726 nan 8.290 nan 0.000 0.666 28 A N -1.187 121.630 122.820 -0.006 0.000 2.714 28 A HA -0.170 4.149 4.320 -0.003 0.000 0.305 28 A C 1.863 179.465 177.584 0.031 0.000 1.520 28 A CA 1.665 53.703 52.037 0.000 0.000 0.879 28 A CB -1.576 17.413 19.000 -0.020 0.000 0.976 28 A HN 0.692 nan 8.150 nan 0.000 0.487 29 S N -1.307 114.417 115.700 0.041 0.000 2.528 29 S HA 0.370 4.839 4.470 -0.003 0.000 0.219 29 S C 1.024 175.631 174.600 0.012 0.000 0.985 29 S CA 0.693 58.919 58.200 0.043 0.000 0.914 29 S CB 0.288 63.526 63.200 0.063 0.000 0.776 29 S HN 1.561 nan 8.310 nan 0.000 0.526 30 G N 1.123 109.931 108.800 0.013 0.000 2.620 30 G HA2 0.507 4.466 3.960 -0.003 0.000 0.301 30 G HA3 0.507 4.466 3.960 -0.003 0.000 0.301 30 G C -3.043 171.865 174.900 0.014 0.000 1.347 30 G CA -1.532 43.573 45.100 0.009 0.000 0.971 30 G HN -0.177 nan 8.290 nan 0.000 0.488 31 P HA 0.104 nan 4.420 nan 0.000 0.269 31 P C -0.227 177.090 177.300 0.029 0.000 1.376 31 P CA 0.813 63.927 63.100 0.022 0.000 0.775 31 P CB 0.085 31.796 31.700 0.018 0.000 1.345 32 K N 0.104 120.521 120.400 0.028 0.000 2.762 32 K HA 0.615 4.934 4.320 -0.003 0.000 0.272 32 K C -0.641 175.980 176.600 0.035 0.000 1.093 32 K CA -0.296 56.012 56.287 0.035 0.000 1.048 32 K CB 0.595 33.118 32.500 0.038 0.000 1.304 32 K HN 0.073 nan 8.250 nan 0.000 0.511 33 G N 1.877 110.699 108.800 0.037 0.000 2.328 33 G HA2 0.136 4.094 3.960 -0.003 0.000 0.295 33 G HA3 0.136 4.094 3.960 -0.003 0.000 0.295 33 G C 0.206 175.130 174.900 0.041 0.000 1.413 33 G CA -0.704 44.420 45.100 0.040 0.000 0.817 33 G HN 0.337 nan 8.290 nan 0.000 0.546 34 M N 0.308 119.942 119.600 0.056 0.000 2.175 34 M HA 0.034 4.513 4.480 -0.003 0.000 0.264 34 M C 2.588 178.853 176.300 -0.059 0.000 1.063 34 M CA 2.215 57.561 55.300 0.076 0.000 1.119 34 M CB -0.321 32.375 32.600 0.160 0.000 1.377 34 M HN 0.670 nan 8.290 nan 0.000 0.415 35 G N 0.479 109.238 108.800 -0.069 0.000 2.402 35 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.216 35 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.216 35 G C 1.392 176.211 174.900 -0.135 0.000 1.162 35 G CA 0.469 45.483 45.100 -0.144 0.000 0.777 35 G HN 0.362 nan 8.290 nan 0.000 0.539 36 I N 0.419 120.952 120.570 -0.062 0.000 2.394 36 I HA -0.002 4.166 4.170 -0.003 0.000 0.251 36 I C 2.332 178.426 176.117 -0.038 0.000 1.136 36 I CA 1.010 62.289 61.300 -0.035 0.000 1.425 36 I CB -0.047 37.956 38.000 0.004 0.000 1.079 36 I HN 0.021 nan 8.210 nan 0.000 0.425 37 E N 0.708 120.886 120.200 -0.037 0.000 2.072 37 E HA -0.094 4.254 4.350 -0.003 0.000 0.191 37 E C 2.270 178.829 176.600 -0.069 0.000 0.985 37 E CA 1.254 57.648 56.400 -0.011 0.000 0.801 37 E CB -0.431 29.297 29.700 0.047 0.000 0.750 37 E HN 0.574 nan 8.360 nan 0.000 0.452 38 A N 1.217 123.906 122.820 -0.218 0.000 1.969 38 A HA -0.059 4.259 4.320 -0.003 0.000 0.218 38 A C 2.365 179.821 177.584 -0.213 0.000 1.169 38 A CA 1.827 53.657 52.037 -0.345 0.000 0.635 38 A CB -0.411 18.061 19.000 -0.881 0.000 0.810 38 A HN 0.254 nan 8.150 nan 0.000 0.445 39 A N -0.085 122.626 122.820 -0.182 0.000 1.898 39 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 39 A C 2.245 179.739 177.584 -0.150 0.000 1.181 39 A CA 1.441 53.394 52.037 -0.141 0.000 0.620 39 A CB -0.410 18.535 19.000 -0.092 0.000 0.819 39 A HN 0.539 nan 8.150 nan 0.000 0.442 40 R N -0.797 119.633 120.500 -0.117 0.000 2.075 40 R HA -0.065 4.273 4.340 -0.003 0.000 0.232 40 R C 2.420 178.508 176.300 -0.353 0.000 1.126 40 R CA 1.122 57.109 56.100 -0.188 0.000 0.963 40 R CB -0.650 29.677 30.300 0.045 0.000 0.858 40 R HN 0.520 nan 8.270 nan 0.000 0.435 41 G N 0.623 109.322 108.800 -0.168 0.000 2.459 41 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.217 41 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.217 41 G C 1.487 176.289 174.900 -0.163 0.000 1.183 41 G CA 1.049 46.074 45.100 -0.125 0.000 0.776 41 G HN 0.350 nan 8.290 nan 0.000 0.552 42 C N 0.941 120.152 119.300 -0.148 0.000 2.425 42 C HA 0.200 4.658 4.460 -0.003 0.000 0.277 42 C C 3.539 178.419 174.990 -0.184 0.000 1.280 42 C CA 0.716 59.658 59.018 -0.126 0.000 1.744 42 C CB -0.972 26.707 27.740 -0.101 0.000 1.989 42 C HN 0.572 nan 8.230 nan 0.000 0.491 43 A N 0.245 122.884 122.820 -0.301 0.000 1.902 43 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 43 A C 2.119 179.433 177.584 -0.449 0.000 1.181 43 A CA 1.801 53.617 52.037 -0.368 0.000 0.623 43 A CB -0.694 18.004 19.000 -0.503 0.000 0.818 43 A HN 0.698 nan 8.150 nan 0.000 0.443 44 E N -0.934 118.876 120.200 -0.650 0.000 2.267 44 E HA -0.143 4.205 4.350 -0.003 0.000 0.197 44 E C 0.810 177.347 176.600 -0.106 0.000 0.998 44 E CA 0.868 57.066 56.400 -0.336 0.000 0.830 44 E CB -0.060 29.506 29.700 -0.223 0.000 0.751 44 E HN 0.455 nan 8.360 nan 0.000 0.491 45 M N -0.371 119.161 119.600 -0.113 0.000 2.571 45 M HA 0.168 4.646 4.480 -0.003 0.000 0.235 45 M C 0.942 177.221 176.300 -0.036 0.000 1.216 45 M CA 0.570 55.837 55.300 -0.054 0.000 0.979 45 M CB 0.047 32.617 32.600 -0.050 0.000 1.616 45 M HN 0.198 nan 8.290 nan 0.000 0.469 46 G N 1.181 109.965 108.800 -0.027 0.000 2.176 46 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.252 46 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.252 46 G C 0.201 175.104 174.900 0.003 0.000 1.024 46 G CA 0.305 45.408 45.100 0.005 0.000 0.755 46 G HN 0.774 nan 8.290 nan 0.000 0.507 47 A N -0.414 122.391 122.820 -0.024 0.000 2.304 47 A HA 0.932 5.250 4.320 -0.003 0.000 0.301 47 A C 0.648 178.232 177.584 -0.001 0.000 1.132 47 A CA 0.495 52.521 52.037 -0.019 0.000 0.819 47 A CB 1.158 20.127 19.000 -0.051 0.000 1.094 47 A HN 2.051 nan 8.150 nan 0.000 0.492 48 A N 2.083 124.915 122.820 0.019 0.000 2.302 48 A HA 0.561 4.879 4.320 -0.003 0.000 0.295 48 A C -0.110 177.406 177.584 -0.113 0.000 1.235 48 A CA -0.286 51.787 52.037 0.059 0.000 0.876 48 A CB -0.136 18.985 19.000 0.203 0.000 1.133 48 A HN 0.894 nan 8.150 nan 0.000 0.533 49 V N 1.441 121.300 119.914 -0.091 0.000 2.713 49 V HA 0.733 4.852 4.120 -0.003 0.000 0.307 49 V C 0.517 176.478 176.094 -0.221 0.000 1.052 49 V CA -0.101 62.096 62.300 -0.171 0.000 0.967 49 V CB 1.703 33.472 31.823 -0.090 0.000 1.019 49 V HN 1.139 nan 8.190 nan 0.000 0.459 50 A N 5.315 127.979 122.820 -0.261 0.000 2.605 50 A HA 0.731 5.049 4.320 -0.003 0.000 0.293 50 A C -0.554 176.990 177.584 -0.068 0.000 1.216 50 A CA -0.469 51.492 52.037 -0.125 0.000 0.742 50 A CB 0.393 19.188 19.000 -0.342 0.000 1.170 50 A HN 0.896 nan 8.150 nan 0.000 0.443 51 I N 0.642 121.237 120.570 0.043 0.000 2.499 51 I HA 0.842 5.010 4.170 -0.003 0.000 0.296 51 I C 0.296 176.484 176.117 0.117 0.000 0.992 51 I CA -0.276 61.037 61.300 0.021 0.000 1.297 51 I CB 1.887 39.903 38.000 0.027 0.000 1.410 51 I HN 0.499 nan 8.210 nan 0.000 0.507 52 T N 2.244 116.834 114.554 0.061 0.000 2.905 52 T HA 0.736 5.084 4.350 -0.003 0.000 0.283 52 T C -0.793 173.993 174.700 0.143 0.000 1.031 52 T CA -0.566 61.583 62.100 0.082 0.000 1.002 52 T CB 1.738 70.589 68.868 -0.029 0.000 1.200 52 T HN 0.866 nan 8.240 nan 0.000 0.560 53 Y N -2.266 118.054 120.300 0.032 0.000 2.609 53 Y HA 0.821 5.369 4.550 -0.003 0.000 0.336 53 Y C 0.557 176.467 175.900 0.017 0.000 1.129 53 Y CA -0.992 57.118 58.100 0.017 0.000 1.040 53 Y CB 0.976 39.443 38.460 0.012 0.000 1.310 53 Y HN 0.751 nan 8.280 nan 0.000 0.460 54 A N 1.229 124.144 122.820 0.158 0.000 1.881 54 A HA 0.162 4.480 4.320 -0.003 0.000 0.210 54 A C 1.651 179.318 177.584 0.138 0.000 1.239 54 A CA 1.878 53.951 52.037 0.061 0.000 0.629 54 A CB -1.111 17.923 19.000 0.057 0.000 0.906 54 A HN 1.004 nan 8.150 nan 0.000 0.460 55 S N -0.784 115.066 115.700 0.249 0.000 3.036 55 S HA 0.313 4.781 4.470 -0.003 0.000 0.194 55 S C 0.789 175.547 174.600 0.264 0.000 0.797 55 S CA -0.395 57.931 58.200 0.210 0.000 0.822 55 S CB -0.262 62.998 63.200 0.100 0.000 0.810 55 S HN 0.336 nan 8.310 nan 0.000 0.629 56 R N 1.062 121.622 120.500 0.099 0.000 2.297 56 R HA 0.671 5.010 4.340 -0.003 0.000 0.308 56 R C 0.684 176.721 176.300 -0.439 0.000 1.029 56 R CA 0.276 56.323 56.100 -0.088 0.000 0.929 56 R CB 1.080 31.340 30.300 -0.066 0.000 1.046 56 R HN 0.575 nan 8.270 nan 0.000 0.461 57 A N 2.674 125.072 122.820 -0.703 0.000 2.169 57 A HA -0.096 4.223 4.320 -0.003 0.000 0.212 57 A C 1.600 178.904 177.584 -0.466 0.000 1.153 57 A CA 0.464 51.869 52.037 -1.053 0.000 0.756 57 A CB 0.053 18.543 19.000 -0.851 0.000 0.813 57 A HN 0.728 nan 8.150 nan 0.000 0.471 58 Q N 0.212 119.848 119.800 -0.274 0.000 2.047 58 Q HA -0.196 4.142 4.340 -0.003 0.000 0.211 58 Q C 2.116 178.036 176.000 -0.133 0.000 1.005 58 Q CA 2.368 58.076 55.803 -0.158 0.000 0.866 58 Q CB -1.128 27.548 28.738 -0.103 0.000 0.938 58 Q HN 0.602 nan 8.270 nan 0.000 0.414 59 G N -0.203 108.522 108.800 -0.125 0.000 2.440 59 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.218 59 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.218 59 G C 1.468 176.329 174.900 -0.066 0.000 1.154 59 G CA 1.213 46.269 45.100 -0.075 0.000 0.767 59 G HN 0.492 nan 8.290 nan 0.000 0.552 60 A N 0.644 123.402 122.820 -0.103 0.000 1.873 60 A HA 0.007 4.325 4.320 -0.003 0.000 0.215 60 A C 2.233 179.789 177.584 -0.046 0.000 1.186 60 A CA 1.919 53.930 52.037 -0.043 0.000 0.616 60 A CB -0.355 18.646 19.000 0.001 0.000 0.823 60 A HN 0.284 nan 8.150 nan 0.000 0.442 61 E N 0.377 120.519 120.200 -0.097 0.000 2.065 61 E HA -0.257 4.091 4.350 -0.003 0.000 0.201 61 E C 1.879 178.456 176.600 -0.038 0.000 1.016 61 E CA 1.865 58.222 56.400 -0.071 0.000 0.818 61 E CB -0.545 29.100 29.700 -0.092 0.000 0.749 61 E HN 0.795 nan 8.360 nan 0.000 0.453 62 E N 0.457 120.634 120.200 -0.038 0.000 2.047 62 E HA -0.114 4.235 4.350 -0.003 0.000 0.191 62 E C 2.044 178.642 176.600 -0.003 0.000 0.987 62 E CA 0.617 57.005 56.400 -0.020 0.000 0.799 62 E CB -0.260 29.427 29.700 -0.021 0.000 0.752 62 E HN 0.332 nan 8.360 nan 0.000 0.449 63 N N 0.247 118.948 118.700 0.002 0.000 2.132 63 N HA -0.192 4.547 4.740 -0.003 0.000 0.191 63 N C 1.855 177.387 175.510 0.038 0.000 1.015 63 N CA 1.083 54.146 53.050 0.022 0.000 0.864 63 N CB 0.044 38.544 38.487 0.023 0.000 1.006 63 N HN -0.034 nan 8.380 nan 0.000 0.430 64 V N 1.554 121.486 119.914 0.031 0.000 2.307 64 V HA -0.200 3.918 4.120 -0.003 0.000 0.245 64 V C 2.097 178.216 176.094 0.040 0.000 1.045 64 V CA 1.516 63.843 62.300 0.045 0.000 1.024 64 V CB -0.336 31.508 31.823 0.034 0.000 0.651 64 V HN 0.285 nan 8.190 nan 0.000 0.449 65 K N 0.047 120.458 120.400 0.018 0.000 2.057 65 K HA -0.219 4.100 4.320 -0.003 0.000 0.207 65 K C 2.098 178.704 176.600 0.010 0.000 1.049 65 K CA 1.777 58.069 56.287 0.009 0.000 0.931 65 K CB -0.222 32.275 32.500 -0.005 0.000 0.714 65 K HN 0.562 nan 8.250 nan 0.000 0.440 66 E N 0.856 121.063 120.200 0.012 0.000 2.150 66 E HA -0.097 4.252 4.350 -0.003 0.000 0.193 66 E C 2.061 178.674 176.600 0.021 0.000 0.985 66 E CA 0.601 57.002 56.400 0.001 0.000 0.814 66 E CB -0.005 29.701 29.700 0.009 0.000 0.752 66 E HN 0.194 nan 8.360 nan 0.000 0.466 67 L N 0.769 122.048 121.223 0.093 0.000 2.109 67 L HA -0.151 4.188 4.340 -0.003 0.000 0.207 67 L C 2.198 179.179 176.870 0.186 0.000 1.086 67 L CA 1.104 56.071 54.840 0.212 0.000 0.760 67 L CB -0.114 42.048 42.059 0.173 0.000 0.910 67 L HN 0.119 nan 8.230 nan 0.000 0.437 68 E N -0.327 119.931 120.200 0.098 0.000 2.170 68 E HA -0.194 4.154 4.350 -0.003 0.000 0.191 68 E C 2.003 178.624 176.600 0.034 0.000 0.981 68 E CA 0.572 57.020 56.400 0.079 0.000 0.830 68 E CB 0.188 29.923 29.700 0.059 0.000 0.775 68 E HN 0.315 nan 8.360 nan 0.000 0.470 69 K N 0.738 121.134 120.400 -0.007 0.000 2.031 69 K HA -0.105 4.213 4.320 -0.003 0.000 0.205 69 K C 2.343 178.883 176.600 -0.100 0.000 1.049 69 K CA 1.764 58.026 56.287 -0.042 0.000 0.939 69 K CB 0.001 32.474 32.500 -0.045 0.000 0.717 69 K HN 0.118 nan 8.250 nan 0.000 0.438 70 T N -2.024 112.407 114.554 -0.206 0.000 2.942 70 T HA -0.080 4.268 4.350 -0.003 0.000 0.265 70 T C 1.432 175.832 174.700 -0.500 0.000 1.062 70 T CA 0.761 62.616 62.100 -0.409 0.000 1.139 70 T CB -0.235 68.244 68.868 -0.649 0.000 0.883 70 T HN 0.216 nan 8.240 nan 0.000 0.468 71 Y N 1.174 121.482 120.300 0.014 0.000 2.444 71 Y HA 0.518 5.067 4.550 -0.003 0.000 0.249 71 Y C 1.969 177.880 175.900 0.019 0.000 1.134 71 Y CA -1.007 57.102 58.100 0.016 0.000 1.261 71 Y CB -0.222 38.248 38.460 0.017 0.000 1.143 71 Y HN 0.347 nan 8.280 nan 0.000 0.523 72 G N 1.710 110.570 108.800 0.100 0.000 2.321 72 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.287 72 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.287 72 G C -0.013 174.944 174.900 0.096 0.000 1.018 72 G CA 0.884 46.029 45.100 0.076 0.000 0.855 72 G HN 0.395 nan 8.290 nan 0.000 0.507 73 I N -4.481 116.165 120.570 0.126 0.000 3.133 73 I HA 0.845 5.013 4.170 -0.003 0.000 0.311 73 I C -0.087 176.102 176.117 0.121 0.000 1.072 73 I CA -2.538 58.832 61.300 0.116 0.000 1.015 73 I CB 0.882 38.953 38.000 0.117 0.000 1.233 73 I HN -0.177 nan 8.210 nan 0.000 0.473 74 K N 1.847 122.332 120.400 0.143 0.000 2.205 74 K HA 0.807 5.126 4.320 -0.003 0.000 0.279 74 K C -0.660 176.103 176.600 0.271 0.000 1.027 74 K CA -0.315 56.080 56.287 0.181 0.000 0.932 74 K CB 1.284 33.896 32.500 0.187 0.000 1.032 74 K HN 0.948 nan 8.250 nan 0.000 0.466 75 A N 2.471 125.442 122.820 0.251 0.000 2.594 75 A HA 0.738 5.056 4.320 -0.003 0.000 0.291 75 A C -1.192 176.559 177.584 0.278 0.000 1.105 75 A CA -0.692 51.509 52.037 0.272 0.000 0.694 75 A CB 1.892 20.983 19.000 0.151 0.000 1.291 75 A HN 0.615 nan 8.150 nan 0.000 0.410 76 K N -0.112 120.470 120.400 0.303 0.000 2.568 76 K HA 0.674 4.992 4.320 -0.003 0.000 0.273 76 K C -1.292 175.362 176.600 0.091 0.000 0.951 76 K CA -0.305 56.076 56.287 0.157 0.000 0.854 76 K CB 2.141 34.748 32.500 0.178 0.000 1.424 76 K HN 1.395 nan 8.250 nan 0.000 0.427 77 A N 2.393 125.169 122.820 -0.073 0.000 2.324 77 A HA 0.732 5.051 4.320 -0.003 0.000 0.330 77 A C -1.710 175.803 177.584 -0.120 0.000 1.165 77 A CA -0.375 51.688 52.037 0.045 0.000 0.813 77 A CB 0.378 19.436 19.000 0.097 0.000 1.197 77 A HN 0.555 nan 8.150 nan 0.000 0.484 78 Y N 0.148 120.531 120.300 0.137 0.000 2.545 78 Y HA 0.503 5.052 4.550 -0.003 0.000 0.348 78 Y C 0.170 175.861 175.900 -0.349 0.000 1.002 78 Y CA -0.765 57.331 58.100 -0.006 0.000 1.039 78 Y CB 2.147 40.584 38.460 -0.039 0.000 1.271 78 Y HN 0.697 nan 8.280 nan 0.000 0.467 79 K N 1.828 121.991 120.400 -0.395 0.000 2.227 79 K HA 0.649 4.967 4.320 -0.003 0.000 0.280 79 K C -1.475 174.891 176.600 -0.389 0.000 1.041 79 K CA -0.244 55.496 56.287 -0.911 0.000 0.905 79 K CB 0.680 32.791 32.500 -0.648 0.000 1.068 79 K HN 0.761 nan 8.250 nan 0.000 0.470 80 C N 4.594 123.684 119.300 -0.351 0.000 2.752 80 C HA 0.316 4.775 4.460 -0.003 0.000 0.360 80 C C -1.568 173.352 174.990 -0.118 0.000 1.081 80 C CA -0.509 58.404 59.018 -0.174 0.000 1.272 80 C CB 1.384 29.057 27.740 -0.111 0.000 1.754 80 C HN 0.920 nan 8.230 nan 0.000 0.483 81 Q N 4.475 124.221 119.800 -0.090 0.000 2.462 81 Q HA 0.222 4.560 4.340 -0.003 0.000 0.247 81 Q C 1.284 177.268 176.000 -0.027 0.000 1.044 81 Q CA -0.334 55.440 55.803 -0.049 0.000 0.803 81 Q CB 1.836 30.545 28.738 -0.048 0.000 1.190 81 Q HN 0.883 nan 8.270 nan 0.000 0.507 82 V N -0.044 119.880 119.914 0.017 0.000 2.370 82 V HA -0.347 3.772 4.120 -0.003 0.000 0.252 82 V C 1.650 177.833 176.094 0.148 0.000 1.068 82 V CA 2.356 64.703 62.300 0.078 0.000 1.061 82 V CB -0.648 31.238 31.823 0.105 0.000 0.656 82 V HN 0.779 nan 8.190 nan 0.000 0.455 83 D N 0.969 121.436 120.400 0.112 0.000 2.354 83 D HA -0.117 4.521 4.640 -0.003 0.000 0.216 83 D C 1.288 177.647 176.300 0.098 0.000 0.970 83 D CA 1.256 55.349 54.000 0.155 0.000 0.905 83 D CB -0.079 40.763 40.800 0.069 0.000 0.903 83 D HN 0.635 nan 8.370 nan 0.000 0.508 84 S N -0.901 114.760 115.700 -0.065 0.000 2.498 84 S HA 0.209 4.677 4.470 -0.003 0.000 0.317 84 S C 0.206 174.541 174.600 -0.442 0.000 1.090 84 S CA -0.872 57.207 58.200 -0.202 0.000 1.089 84 S CB 0.977 64.109 63.200 -0.115 0.000 0.997 84 S HN 0.121 nan 8.310 nan 0.000 0.470 85 Y N 5.069 124.876 120.300 -0.822 0.000 2.145 85 Y HA -0.121 4.427 4.550 -0.003 0.000 0.286 85 Y C 2.230 177.947 175.900 -0.304 0.000 1.145 85 Y CA 2.524 60.205 58.100 -0.699 0.000 1.148 85 Y CB -0.193 38.014 38.460 -0.421 0.000 0.981 85 Y HN 0.829 nan 8.280 nan 0.000 0.507 86 E N -0.749 119.274 120.200 -0.295 0.000 2.160 86 E HA -0.232 4.117 4.350 -0.003 0.000 0.195 86 E C 2.370 178.788 176.600 -0.304 0.000 0.991 86 E CA 1.342 57.568 56.400 -0.290 0.000 0.810 86 E CB -1.065 28.563 29.700 -0.120 0.000 0.742 86 E HN 0.432 nan 8.360 nan 0.000 0.466 87 S N 0.336 115.881 115.700 -0.259 0.000 2.355 87 S HA -0.130 4.338 4.470 -0.003 0.000 0.222 87 S C 2.199 176.655 174.600 -0.239 0.000 1.031 87 S CA 1.300 59.377 58.200 -0.204 0.000 0.993 87 S CB -0.415 62.692 63.200 -0.155 0.000 0.859 87 S HN 0.480 nan 8.310 nan 0.000 0.453 88 C N 1.371 120.490 119.300 -0.301 0.000 2.432 88 C HA -0.017 4.442 4.460 -0.003 0.000 0.277 88 C C 2.677 177.449 174.990 -0.362 0.000 1.249 88 C CA 1.100 59.953 59.018 -0.275 0.000 1.725 88 C CB -1.503 26.085 27.740 -0.253 0.000 2.028 88 C HN 0.782 nan 8.230 nan 0.000 0.477 89 E N 1.038 120.879 120.200 -0.598 0.000 2.130 89 E HA -0.282 4.066 4.350 -0.003 0.000 0.196 89 E C 2.227 178.635 176.600 -0.319 0.000 0.998 89 E CA 1.300 57.376 56.400 -0.540 0.000 0.806 89 E CB -0.187 29.073 29.700 -0.732 0.000 0.738 89 E HN 0.591 nan 8.360 nan 0.000 0.459 90 K N 0.296 120.534 120.400 -0.271 0.000 2.103 90 K HA -0.153 4.165 4.320 -0.003 0.000 0.204 90 K C 2.332 178.832 176.600 -0.168 0.000 1.052 90 K CA 0.858 57.036 56.287 -0.180 0.000 0.945 90 K CB -0.154 32.262 32.500 -0.140 0.000 0.722 90 K HN 0.152 nan 8.250 nan 0.000 0.443 91 L N 1.385 122.497 121.223 -0.185 0.000 1.971 91 L HA -0.202 4.136 4.340 -0.003 0.000 0.215 91 L C 2.069 178.787 176.870 -0.254 0.000 1.072 91 L CA 1.660 56.376 54.840 -0.208 0.000 0.758 91 L CB -0.811 41.157 42.059 -0.152 0.000 0.889 91 L HN -0.027 nan 8.230 nan 0.000 0.433 92 V N 0.047 119.832 119.914 -0.215 0.000 2.252 92 V HA -0.373 3.745 4.120 -0.003 0.000 0.249 92 V C 2.687 178.636 176.094 -0.242 0.000 1.056 92 V CA 2.424 64.582 62.300 -0.237 0.000 1.022 92 V CB -0.748 30.924 31.823 -0.252 0.000 0.641 92 V HN 0.501 nan 8.190 nan 0.000 0.445 93 K N -0.292 119.990 120.400 -0.198 0.000 2.044 93 K HA -0.235 4.083 4.320 -0.003 0.000 0.210 93 K C 1.895 178.429 176.600 -0.111 0.000 1.049 93 K CA 1.963 58.161 56.287 -0.147 0.000 0.927 93 K CB -0.395 32.033 32.500 -0.120 0.000 0.713 93 K HN 0.511 nan 8.250 nan 0.000 0.443 94 D N 0.188 120.524 120.400 -0.106 0.000 2.144 94 D HA -0.104 4.534 4.640 -0.003 0.000 0.200 94 D C 1.951 178.233 176.300 -0.029 0.000 0.978 94 D CA 0.826 54.812 54.000 -0.023 0.000 0.833 94 D CB -0.173 40.661 40.800 0.056 0.000 0.961 94 D HN -0.032 nan 8.370 nan 0.000 0.470 95 V N 0.559 120.332 119.914 -0.235 0.000 2.453 95 V HA -0.141 3.978 4.120 -0.003 0.000 0.247 95 V C 2.588 178.713 176.094 0.053 0.000 1.048 95 V CA 0.769 62.974 62.300 -0.157 0.000 1.049 95 V CB -0.210 31.376 31.823 -0.394 0.000 0.672 95 V HN 0.047 nan 8.190 nan 0.000 0.457 96 V N 0.425 120.282 119.914 -0.096 0.000 2.358 96 V HA -0.200 3.919 4.120 -0.003 0.000 0.246 96 V C 2.661 178.762 176.094 0.012 0.000 1.047 96 V CA 1.956 64.201 62.300 -0.092 0.000 1.035 96 V CB -0.875 30.789 31.823 -0.265 0.000 0.658 96 V HN 0.551 nan 8.190 nan 0.000 0.452 97 A N -0.709 122.113 122.820 0.002 0.000 2.067 97 A HA -0.178 4.141 4.320 -0.003 0.000 0.219 97 A C 1.898 179.496 177.584 0.024 0.000 1.158 97 A CA 1.793 53.839 52.037 0.014 0.000 0.661 97 A CB -0.359 18.642 19.000 0.003 0.000 0.801 97 A HN 0.547 nan 8.150 nan 0.000 0.452 98 D N -1.099 119.337 120.400 0.060 0.000 2.214 98 D HA 0.067 4.705 4.640 -0.003 0.000 0.217 98 D C 1.269 177.477 176.300 -0.154 0.000 0.973 98 D CA 1.001 54.980 54.000 -0.035 0.000 0.880 98 D CB -0.331 40.494 40.800 0.041 0.000 1.031 98 D HN 0.461 nan 8.370 nan 0.000 0.468 99 F N -0.218 119.757 119.950 0.041 0.000 2.743 99 F HA 0.236 4.761 4.527 -0.003 0.000 0.297 99 F C 1.972 177.793 175.800 0.035 0.000 1.131 99 F CA 0.555 58.578 58.000 0.039 0.000 1.426 99 F CB 0.421 39.445 39.000 0.039 0.000 1.116 99 F HN 0.116 nan 8.300 nan 0.000 0.583 100 G N 0.277 109.180 108.800 0.171 0.000 2.241 100 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.244 100 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.244 100 G C 0.112 175.107 174.900 0.158 0.000 0.998 100 G CA 0.328 45.503 45.100 0.126 0.000 0.621 100 G HN 0.495 nan 8.290 nan 0.000 0.519 101 Q N -1.246 118.665 119.800 0.186 0.000 2.900 101 Q HA 0.659 4.998 4.340 -0.003 0.000 0.297 101 Q C -1.758 174.369 176.000 0.211 0.000 0.889 101 Q CA -1.125 54.837 55.803 0.266 0.000 0.777 101 Q CB 0.903 29.803 28.738 0.269 0.000 1.518 101 Q HN 0.556 nan 8.270 nan 0.000 0.430 102 I N 1.574 122.387 120.570 0.405 0.000 2.468 102 I HA 0.255 4.423 4.170 -0.003 0.000 0.285 102 I C -0.328 176.079 176.117 0.484 0.000 1.039 102 I CA -0.592 60.868 61.300 0.268 0.000 1.074 102 I CB 1.751 39.801 38.000 0.083 0.000 1.228 102 I HN 0.705 nan 8.210 nan 0.000 0.436 103 D N 4.319 124.911 120.400 0.320 0.000 2.259 103 D HA 0.178 4.816 4.640 -0.003 0.000 0.216 103 D C 0.647 177.114 176.300 0.278 0.000 0.961 103 D CA 0.783 54.946 54.000 0.271 0.000 0.878 103 D CB 0.915 41.792 40.800 0.127 0.000 1.009 103 D HN 0.561 nan 8.370 nan 0.000 0.490 104 A N -0.001 122.985 122.820 0.277 0.000 2.454 104 A HA 0.606 4.924 4.320 -0.003 0.000 0.302 104 A C -1.756 176.043 177.584 0.358 0.000 1.079 104 A CA -0.516 51.697 52.037 0.292 0.000 0.731 104 A CB 1.783 20.866 19.000 0.139 0.000 1.299 104 A HN 0.070 nan 8.150 nan 0.000 0.413 105 F N 1.309 121.412 119.950 0.255 0.000 2.562 105 F HA 0.655 5.180 4.527 -0.003 0.000 0.319 105 F C -1.356 174.519 175.800 0.125 0.000 1.154 105 F CA -0.540 57.552 58.000 0.153 0.000 0.931 105 F CB 1.416 40.513 39.000 0.162 0.000 1.198 105 F HN 0.359 nan 8.300 nan 0.000 0.444 106 I N 5.723 126.227 120.570 -0.110 0.000 2.330 106 I HA 0.530 4.699 4.170 -0.003 0.000 0.289 106 I C -0.248 175.869 176.117 0.000 0.000 1.001 106 I CA -0.285 61.032 61.300 0.029 0.000 1.193 106 I CB 1.610 39.559 38.000 -0.085 0.000 1.345 106 I HN 0.634 nan 8.210 nan 0.000 0.461 107 A N 5.053 128.014 122.820 0.235 0.000 2.258 107 A HA 0.669 4.987 4.320 -0.003 0.000 0.316 107 A C -0.245 177.433 177.584 0.157 0.000 1.279 107 A CA -0.423 51.764 52.037 0.250 0.000 0.876 107 A CB 0.200 19.413 19.000 0.354 0.000 1.170 107 A HN 0.606 nan 8.150 nan 0.000 0.520 108 N N 1.972 120.734 118.700 0.104 0.000 2.804 108 N HA 0.481 5.219 4.740 -0.003 0.000 0.251 108 N C -0.842 174.716 175.510 0.080 0.000 1.250 108 N CA 0.037 53.145 53.050 0.096 0.000 0.820 108 N CB 1.146 39.682 38.487 0.082 0.000 1.156 108 N HN 0.652 nan 8.380 nan 0.000 0.512 109 A N 1.425 124.293 122.820 0.080 0.000 2.273 109 A HA 0.709 5.028 4.320 -0.003 0.000 0.320 109 A C 0.459 178.087 177.584 0.074 0.000 1.358 109 A CA -0.491 51.588 52.037 0.071 0.000 0.910 109 A CB 0.217 19.259 19.000 0.070 0.000 1.159 109 A HN 0.514 nan 8.150 nan 0.000 0.526 110 G N 1.917 110.776 108.800 0.099 0.000 4.138 110 G HA2 0.546 4.504 3.960 -0.003 0.000 0.335 110 G HA3 0.546 4.504 3.960 -0.003 0.000 0.335 110 G C -0.028 174.973 174.900 0.168 0.000 1.517 110 G CA 0.411 45.613 45.100 0.169 0.000 0.960 110 G HN 1.177 nan 8.290 nan 0.000 0.493 111 A N 2.070 124.980 122.820 0.150 0.000 2.309 111 A HA 0.690 5.009 4.320 -0.003 0.000 0.290 111 A C 1.056 178.727 177.584 0.145 0.000 1.206 111 A CA 0.037 52.138 52.037 0.108 0.000 0.850 111 A CB 0.139 19.186 19.000 0.079 0.000 1.118 111 A HN 0.928 nan 8.150 nan 0.000 0.523 112 T N 0.095 114.665 114.554 0.026 0.000 2.726 112 T HA 0.616 4.965 4.350 -0.003 0.000 0.294 112 T C 0.253 174.947 174.700 -0.010 0.000 1.013 112 T CA 0.038 62.071 62.100 -0.112 0.000 0.996 112 T CB 1.022 69.769 68.868 -0.202 0.000 1.016 112 T HN 1.510 nan 8.240 nan 0.000 0.529 113 A N 0.784 123.576 122.820 -0.047 0.000 2.350 113 A HA 0.578 4.897 4.320 -0.003 0.000 0.324 113 A C 0.591 178.186 177.584 0.018 0.000 1.118 113 A CA -0.611 51.445 52.037 0.032 0.000 0.783 113 A CB 1.092 20.140 19.000 0.080 0.000 1.236 113 A HN 0.938 nan 8.150 nan 0.000 0.457 114 D N 0.324 120.750 120.400 0.043 0.000 2.395 114 D HA 0.149 4.787 4.640 -0.003 0.000 0.213 114 D C 0.218 176.549 176.300 0.052 0.000 1.110 114 D CA 0.770 54.796 54.000 0.043 0.000 0.835 114 D CB 0.135 40.961 40.800 0.043 0.000 0.965 114 D HN 0.604 nan 8.370 nan 0.000 0.505 115 S N -1.796 113.944 115.700 0.066 0.000 2.661 115 S HA 0.598 5.066 4.470 -0.003 0.000 0.268 115 S C 0.221 174.878 174.600 0.095 0.000 1.162 115 S CA -0.517 57.725 58.200 0.071 0.000 0.817 115 S CB 1.080 64.317 63.200 0.062 0.000 1.141 115 S HN 0.125 nan 8.310 nan 0.000 0.477 116 G N -0.068 108.785 108.800 0.089 0.000 2.588 116 G HA2 0.489 4.447 3.960 -0.003 0.000 0.278 116 G HA3 0.489 4.447 3.960 -0.003 0.000 0.278 116 G C 0.513 175.481 174.900 0.113 0.000 1.307 116 G CA -0.469 44.693 45.100 0.103 0.000 1.016 116 G HN 0.617 nan 8.290 nan 0.000 0.503 117 I N -0.764 119.873 120.570 0.112 0.000 2.353 117 I HA -0.024 4.145 4.170 -0.003 0.000 0.248 117 I C 2.482 178.621 176.117 0.036 0.000 1.119 117 I CA 0.636 61.991 61.300 0.091 0.000 1.417 117 I CB -0.112 37.918 38.000 0.049 0.000 1.078 117 I HN 0.223 nan 8.210 nan 0.000 0.421 118 L N -0.261 120.979 121.223 0.030 0.000 2.095 118 L HA -0.115 4.224 4.340 -0.003 0.000 0.204 118 L C 1.997 178.879 176.870 0.020 0.000 1.080 118 L CA 1.634 56.482 54.840 0.013 0.000 0.759 118 L CB -1.146 40.921 42.059 0.013 0.000 0.914 118 L HN 0.221 nan 8.230 nan 0.000 0.439 119 D N -0.415 120.006 120.400 0.033 0.000 2.269 119 D HA -0.014 4.625 4.640 -0.003 0.000 0.208 119 D C 1.156 177.477 176.300 0.035 0.000 0.963 119 D CA 0.737 54.756 54.000 0.032 0.000 0.864 119 D CB 0.145 40.967 40.800 0.036 0.000 0.936 119 D HN 0.295 nan 8.370 nan 0.000 0.505 120 G N 0.393 109.222 108.800 0.048 0.000 2.448 120 G HA2 0.369 4.327 3.960 -0.003 0.000 0.285 120 G HA3 0.369 4.327 3.960 -0.003 0.000 0.285 120 G C 0.307 175.231 174.900 0.040 0.000 1.176 120 G CA -0.308 44.825 45.100 0.054 0.000 0.852 120 G HN 0.133 nan 8.290 nan 0.000 0.530 121 S N -0.260 115.458 115.700 0.029 0.000 2.661 121 S HA 0.240 4.708 4.470 -0.003 0.000 0.265 121 S C 1.407 176.027 174.600 0.034 0.000 1.225 121 S CA -0.345 57.863 58.200 0.014 0.000 0.986 121 S CB 1.323 64.521 63.200 -0.004 0.000 1.008 121 S HN 0.323 nan 8.310 nan 0.000 0.565 122 V N 1.079 121.005 119.914 0.020 0.000 2.379 122 V HA -0.116 4.003 4.120 -0.003 0.000 0.245 122 V C 2.791 178.936 176.094 0.085 0.000 1.044 122 V CA 2.163 64.493 62.300 0.049 0.000 1.036 122 V CB -1.314 30.518 31.823 0.015 0.000 0.664 122 V HN 1.042 nan 8.190 nan 0.000 0.453 123 E N 0.870 121.067 120.200 -0.005 0.000 2.097 123 E HA -0.291 4.058 4.350 -0.003 0.000 0.196 123 E C 2.190 178.607 176.600 -0.304 0.000 1.000 123 E CA 1.744 58.070 56.400 -0.123 0.000 0.804 123 E CB -0.286 29.315 29.700 -0.165 0.000 0.740 123 E HN 0.543 nan 8.360 nan 0.000 0.454 124 A N 1.994 124.701 122.820 -0.189 0.000 1.908 124 A HA -0.214 4.105 4.320 -0.003 0.000 0.218 124 A C 2.086 179.700 177.584 0.051 0.000 1.181 124 A CA 1.476 53.439 52.037 -0.123 0.000 0.627 124 A CB -1.441 17.560 19.000 0.000 0.000 0.818 124 A HN 0.782 nan 8.150 nan 0.000 0.445 125 W N 1.406 122.680 121.300 -0.043 0.000 2.354 125 W HA -0.205 4.453 4.660 -0.004 0.000 0.315 125 W C 1.533 178.078 176.519 0.043 0.000 1.206 125 W CA 2.016 59.367 57.345 0.011 0.000 1.290 125 W CB -0.571 28.891 29.460 0.004 0.000 1.152 125 W HN 0.416 nan 8.180 nan 0.000 0.489 126 N N -0.134 118.700 118.700 0.224 0.000 2.205 126 N HA -0.211 4.527 4.740 -0.003 0.000 0.186 126 N C 1.497 177.094 175.510 0.145 0.000 1.015 126 N CA 1.778 54.922 53.050 0.157 0.000 0.862 126 N CB -1.257 37.367 38.487 0.228 0.000 0.986 126 N HN 0.503 nan 8.380 nan 0.000 0.429 127 H N -0.103 118.979 119.070 0.020 0.000 2.321 127 H HA -0.032 4.523 4.556 -0.003 0.000 0.300 127 H C 1.906 177.217 175.328 -0.029 0.000 1.087 127 H CA 1.212 57.268 56.048 0.013 0.000 1.319 127 H CB 0.295 30.077 29.762 0.034 0.000 1.379 127 H HN -0.016 nan 8.280 nan 0.000 0.501 128 V N 0.438 120.384 119.914 0.054 0.000 2.307 128 V HA -0.200 3.919 4.120 -0.003 0.000 0.245 128 V C 2.537 178.545 176.094 -0.145 0.000 1.045 128 V CA 1.259 63.534 62.300 -0.042 0.000 1.024 128 V CB -0.347 31.422 31.823 -0.090 0.000 0.651 128 V HN 0.225 nan 8.190 nan 0.000 0.449 129 V N -0.199 119.542 119.914 -0.288 0.000 2.343 129 V HA -0.292 3.826 4.120 -0.003 0.000 0.247 129 V C 2.459 178.486 176.094 -0.110 0.000 1.051 129 V CA 2.180 64.310 62.300 -0.284 0.000 1.036 129 V CB -0.706 30.879 31.823 -0.396 0.000 0.654 129 V HN 0.538 nan 8.190 nan 0.000 0.451 130 Q N 0.040 119.819 119.800 -0.034 0.000 2.079 130 Q HA -0.124 4.214 4.340 -0.003 0.000 0.200 130 Q C 1.981 178.012 176.000 0.051 0.000 0.974 130 Q CA 2.091 57.916 55.803 0.036 0.000 0.840 130 Q CB -0.268 28.519 28.738 0.081 0.000 0.898 130 Q HN 0.497 nan 8.270 nan 0.000 0.430 131 V N 0.397 120.330 119.914 0.031 0.000 2.300 131 V HA -0.138 3.980 4.120 -0.003 0.000 0.241 131 V C 1.650 177.760 176.094 0.028 0.000 1.034 131 V CA 1.795 64.122 62.300 0.044 0.000 1.021 131 V CB -0.647 31.198 31.823 0.036 0.000 0.662 131 V HN 0.291 nan 8.190 nan 0.000 0.458 132 D N 0.032 120.426 120.400 -0.011 0.000 2.097 132 D HA -0.128 4.510 4.640 -0.003 0.000 0.195 132 D C 1.798 178.058 176.300 -0.067 0.000 0.989 132 D CA 1.340 55.310 54.000 -0.049 0.000 0.827 132 D CB -0.168 40.560 40.800 -0.121 0.000 0.966 132 D HN 0.277 nan 8.370 nan 0.000 0.456 133 L N 0.664 121.835 121.223 -0.087 0.000 2.117 133 L HA 0.065 4.403 4.340 -0.003 0.000 0.200 133 L C 1.536 178.388 176.870 -0.030 0.000 1.110 133 L CA 1.201 55.992 54.840 -0.080 0.000 0.774 133 L CB -0.830 41.157 42.059 -0.119 0.000 0.934 133 L HN -0.173 nan 8.230 nan 0.000 0.456 134 N N 0.401 119.076 118.700 -0.041 0.000 2.192 134 N HA -0.156 4.582 4.740 -0.003 0.000 0.188 134 N C 1.679 177.142 175.510 -0.078 0.000 1.013 134 N CA 1.338 54.358 53.050 -0.050 0.000 0.863 134 N CB -0.813 37.638 38.487 -0.060 0.000 0.990 134 N HN 0.586 nan 8.380 nan 0.000 0.430 135 G N -0.387 108.445 108.800 0.053 0.000 2.408 135 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.217 135 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.217 135 G C 1.602 176.569 174.900 0.113 0.000 1.150 135 G CA 1.250 46.443 45.100 0.154 0.000 0.776 135 G HN 0.280 nan 8.290 nan 0.000 0.542 136 T N 0.877 115.471 114.554 0.068 0.000 2.770 136 T HA -0.083 4.266 4.350 -0.003 0.000 0.263 136 T C 1.923 176.655 174.700 0.053 0.000 1.039 136 T CA 1.016 63.154 62.100 0.063 0.000 1.142 136 T CB -0.304 68.584 68.868 0.034 0.000 0.868 136 T HN 0.271 nan 8.240 nan 0.000 0.435 137 F N 2.451 122.344 119.950 -0.094 0.000 2.120 137 F HA -0.248 4.278 4.527 -0.002 0.000 0.300 137 F C 2.279 178.067 175.800 -0.020 0.000 1.095 137 F CA 1.486 59.418 58.000 -0.114 0.000 1.249 137 F CB -0.647 38.223 39.000 -0.217 0.000 0.995 137 F HN 0.237 nan 8.300 nan 0.000 0.480 138 H N -0.417 118.468 119.070 -0.308 0.000 2.293 138 H HA -0.155 4.400 4.556 -0.002 0.000 0.300 138 H C 2.649 177.861 175.328 -0.194 0.000 1.082 138 H CA 1.875 57.760 56.048 -0.271 0.000 1.308 138 H CB -1.184 28.587 29.762 0.015 0.000 1.375 138 H HN 0.375 nan 8.280 nan 0.000 0.495 139 C N 0.835 120.110 119.300 -0.041 0.000 2.413 139 C HA -0.097 4.361 4.460 -0.003 0.000 0.276 139 C C 3.154 177.892 174.990 -0.420 0.000 1.236 139 C CA 0.897 59.754 59.018 -0.270 0.000 1.735 139 C CB -1.141 26.499 27.740 -0.167 0.000 2.031 139 C HN 0.645 nan 8.230 nan 0.000 0.474 140 A N 0.509 123.210 122.820 -0.198 0.000 1.883 140 A HA -0.268 4.050 4.320 -0.003 0.000 0.217 140 A C 2.227 179.866 177.584 0.092 0.000 1.186 140 A CA 2.187 54.239 52.037 0.026 0.000 0.624 140 A CB -0.663 18.402 19.000 0.107 0.000 0.822 140 A HN 0.693 nan 8.150 nan 0.000 0.444 141 K N -0.429 119.946 120.400 -0.041 0.000 2.211 141 K HA -0.031 4.287 4.320 -0.003 0.000 0.203 141 K C 2.034 178.668 176.600 0.057 0.000 1.050 141 K CA 1.064 57.348 56.287 -0.004 0.000 0.945 141 K CB -0.273 32.103 32.500 -0.206 0.000 0.732 141 K HN 0.393 nan 8.250 nan 0.000 0.451 142 A N 0.570 123.372 122.820 -0.030 0.000 1.854 142 A HA -0.076 4.242 4.320 -0.003 0.000 0.214 142 A C 2.102 179.541 177.584 -0.241 0.000 1.192 142 A CA 1.579 53.545 52.037 -0.118 0.000 0.611 142 A CB -0.468 18.366 19.000 -0.277 0.000 0.832 142 A HN 0.159 nan 8.150 nan 0.000 0.442 143 V N -0.169 119.469 119.914 -0.460 0.000 2.871 143 V HA -0.002 4.116 4.120 -0.003 0.000 0.256 143 V C 2.652 178.293 176.094 -0.755 0.000 1.082 143 V CA 1.141 63.036 62.300 -0.675 0.000 1.105 143 V CB -1.794 29.463 31.823 -0.943 0.000 0.713 143 V HN 0.524 nan 8.190 nan 0.000 0.473 144 G N 0.334 108.779 108.800 -0.591 0.000 2.529 144 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.219 144 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.219 144 G C 1.297 175.811 174.900 -0.643 0.000 1.177 144 G CA 1.629 46.199 45.100 -0.883 0.000 0.773 144 G HN 0.623 nan 8.290 nan 0.000 0.573 145 H N -1.376 117.497 119.070 -0.330 0.000 2.387 145 H HA -0.062 4.492 4.556 -0.003 0.000 0.299 145 H C 2.310 177.500 175.328 -0.231 0.000 1.090 145 H CA 1.612 57.508 56.048 -0.254 0.000 1.332 145 H CB -0.162 29.512 29.762 -0.147 0.000 1.386 145 H HN 0.565 nan 8.280 nan 0.000 0.516 146 H N -0.301 118.642 119.070 -0.212 0.000 2.389 146 H HA -0.114 4.440 4.556 -0.003 0.000 0.299 146 H C 1.438 176.711 175.328 -0.093 0.000 1.081 146 H CA 1.335 57.271 56.048 -0.187 0.000 1.345 146 H CB -0.243 29.360 29.762 -0.264 0.000 1.393 146 H HN 0.190 nan 8.280 nan 0.000 0.520 147 F N 0.947 120.756 119.950 -0.236 0.000 2.186 147 F HA -0.007 4.518 4.527 -0.003 0.000 0.299 147 F C 2.531 178.121 175.800 -0.351 0.000 1.090 147 F CA 1.196 59.063 58.000 -0.222 0.000 1.307 147 F CB -0.631 38.316 39.000 -0.088 0.000 1.019 147 F HN 0.191 nan 8.300 nan 0.000 0.489 148 K N 0.424 120.517 120.400 -0.511 0.000 2.097 148 K HA -0.141 4.178 4.320 -0.003 0.000 0.205 148 K C 1.812 178.095 176.600 -0.529 0.000 1.050 148 K CA 1.271 56.899 56.287 -1.098 0.000 0.938 148 K CB -0.052 31.750 32.500 -1.164 0.000 0.718 148 K HN 0.232 nan 8.250 nan 0.000 0.442 149 E N -0.270 119.732 120.200 -0.330 0.000 2.274 149 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 149 E C 1.676 178.164 176.600 -0.187 0.000 0.996 149 E CA 0.620 56.889 56.400 -0.217 0.000 0.840 149 E CB 0.257 29.867 29.700 -0.150 0.000 0.772 149 E HN 0.240 nan 8.360 nan 0.000 0.491 150 R N -0.858 119.517 120.500 -0.208 0.000 2.282 150 R HA 0.102 4.441 4.340 -0.003 0.000 0.195 150 R C 1.168 177.425 176.300 -0.072 0.000 0.909 150 R CA 0.535 56.551 56.100 -0.141 0.000 1.039 150 R CB 0.821 31.016 30.300 -0.175 0.000 1.015 150 R HN 0.162 nan 8.270 nan 0.000 0.513 151 G N 1.654 110.413 108.800 -0.069 0.000 2.153 151 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.252 151 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.252 151 G C 0.045 174.992 174.900 0.078 0.000 0.994 151 G CA 0.905 46.022 45.100 0.029 0.000 0.698 151 G HN 0.366 nan 8.290 nan 0.000 0.521 152 T N -1.542 113.034 114.554 0.037 0.000 2.816 152 T HA 0.925 5.273 4.350 -0.003 0.000 0.299 152 T C 0.124 174.673 174.700 -0.252 0.000 1.230 152 T CA 0.207 62.279 62.100 -0.047 0.000 1.007 152 T CB 2.316 71.159 68.868 -0.042 0.000 1.289 152 T HN 2.031 nan 8.240 nan 0.000 0.508 153 G N 0.047 108.564 108.800 -0.471 0.000 2.312 153 G HA2 0.411 4.370 3.960 -0.003 0.000 0.347 153 G HA3 0.411 4.370 3.960 -0.003 0.000 0.347 153 G C -1.275 173.130 174.900 -0.826 0.000 1.564 153 G CA -0.299 44.057 45.100 -1.239 0.000 0.981 153 G HN 0.925 nan 8.290 nan 0.000 0.678 154 S N -0.183 115.141 115.700 -0.627 0.000 2.779 154 S HA 0.597 5.065 4.470 -0.003 0.000 0.293 154 S C -0.950 173.732 174.600 0.137 0.000 1.150 154 S CA -0.598 57.513 58.200 -0.149 0.000 1.057 154 S CB 1.112 64.287 63.200 -0.041 0.000 1.021 154 S HN 1.630 nan 8.310 nan 0.000 0.485 155 L N 6.713 128.073 121.223 0.228 0.000 2.272 155 L HA 0.716 5.054 4.340 -0.003 0.000 0.289 155 L C -1.205 175.759 176.870 0.157 0.000 1.032 155 L CA -0.219 54.831 54.840 0.350 0.000 0.810 155 L CB 1.311 43.637 42.059 0.446 0.000 1.205 155 L HN 0.457 nan 8.230 nan 0.000 0.422 156 V N 6.863 126.895 119.914 0.196 0.000 2.334 156 V HA 0.395 4.513 4.120 -0.003 0.000 0.281 156 V C -0.087 176.093 176.094 0.143 0.000 1.016 156 V CA -0.590 61.771 62.300 0.102 0.000 0.832 156 V CB 1.198 33.150 31.823 0.215 0.000 0.999 156 V HN 0.735 nan 8.190 nan 0.000 0.439 157 I N 3.193 123.789 120.570 0.043 0.000 2.359 157 I HA 0.579 4.747 4.170 -0.003 0.000 0.294 157 I C 0.313 176.462 176.117 0.053 0.000 0.987 157 I CA 0.556 61.895 61.300 0.065 0.000 1.225 157 I CB 1.825 39.828 38.000 0.004 0.000 1.366 157 I HN 0.509 nan 8.210 nan 0.000 0.466 158 T N 7.846 122.465 114.554 0.107 0.000 2.739 158 T HA 0.677 5.025 4.350 -0.003 0.000 0.298 158 T C 0.567 175.286 174.700 0.032 0.000 0.929 158 T CA 0.092 62.254 62.100 0.103 0.000 1.014 158 T CB 0.644 69.628 68.868 0.193 0.000 0.914 158 T HN 0.872 nan 8.240 nan 0.000 0.509 159 A N 3.270 126.087 122.820 -0.005 0.000 3.711 159 A HA 0.934 5.252 4.320 -0.003 0.000 0.185 159 A C 0.540 178.098 177.584 -0.044 0.000 1.697 159 A CA -0.436 51.571 52.037 -0.050 0.000 1.787 159 A CB 0.387 19.355 19.000 -0.053 0.000 1.545 159 A HN 0.758 nan 8.150 nan 0.000 0.553 160 S N -2.720 112.959 115.700 -0.034 0.000 2.614 160 S HA 0.272 4.740 4.470 -0.003 0.000 0.280 160 S C 0.385 175.006 174.600 0.035 0.000 1.111 160 S CA 0.216 58.404 58.200 -0.020 0.000 0.847 160 S CB 0.233 63.416 63.200 -0.029 0.000 1.079 160 S HN 1.246 nan 8.310 nan 0.000 0.452 161 M N 1.954 121.536 119.600 -0.030 0.000 2.446 161 M HA 0.104 4.583 4.480 -0.003 0.000 0.263 161 M C 1.158 177.477 176.300 0.032 0.000 1.066 161 M CA 1.852 57.144 55.300 -0.014 0.000 1.087 161 M CB -0.584 31.906 32.600 -0.183 0.000 1.406 161 M HN 0.361 nan 8.290 nan 0.000 0.459 162 S N 1.036 116.723 115.700 -0.021 0.000 2.507 162 S HA 0.057 4.525 4.470 -0.003 0.000 0.235 162 S C 1.759 176.356 174.600 -0.005 0.000 0.988 162 S CA 0.958 59.162 58.200 0.007 0.000 0.944 162 S CB -0.382 62.887 63.200 0.115 0.000 0.762 162 S HN 0.814 nan 8.310 nan 0.000 0.526 163 G N -0.481 108.313 108.800 -0.011 0.000 2.880 163 G HA2 0.015 3.974 3.960 -0.003 0.000 0.209 163 G HA3 0.015 3.974 3.960 -0.003 0.000 0.209 163 G C 0.962 175.755 174.900 -0.178 0.000 1.157 163 G CA 0.013 45.045 45.100 -0.114 0.000 0.779 163 G HN 0.516 nan 8.290 nan 0.000 0.539 164 H N -0.554 118.494 119.070 -0.037 0.000 2.430 164 H HA 0.218 4.772 4.556 -0.003 0.000 0.297 164 H C 0.707 176.040 175.328 0.008 0.000 1.016 164 H CA 0.619 56.658 56.048 -0.015 0.000 1.294 164 H CB 0.815 30.573 29.762 -0.008 0.000 1.465 164 H HN 0.417 nan 8.280 nan 0.000 0.547 165 I N -1.286 119.380 120.570 0.161 0.000 3.294 165 I HA 0.671 4.840 4.170 -0.003 0.000 0.311 165 I C -0.532 175.650 176.117 0.107 0.000 1.111 165 I CA -1.807 59.570 61.300 0.129 0.000 0.976 165 I CB 1.232 39.335 38.000 0.173 0.000 1.260 165 I HN -0.080 nan 8.210 nan 0.000 0.474 166 A N 1.642 124.539 122.820 0.128 0.000 2.288 166 A HA 0.708 5.026 4.320 -0.003 0.000 0.320 166 A C -0.601 177.095 177.584 0.186 0.000 1.217 166 A CA -0.532 51.588 52.037 0.138 0.000 0.840 166 A CB -0.551 18.532 19.000 0.138 0.000 1.179 166 A HN 0.761 nan 8.150 nan 0.000 0.504 167 N N 0.668 119.458 118.700 0.151 0.000 2.441 167 N HA 0.418 5.156 4.740 -0.003 0.000 0.251 167 N C -0.877 174.845 175.510 0.355 0.000 1.242 167 N CA 0.782 53.943 53.050 0.185 0.000 0.898 167 N CB 0.321 38.842 38.487 0.057 0.000 1.100 167 N HN 0.611 nan 8.380 nan 0.000 0.443 168 F N 2.461 122.571 119.950 0.268 0.000 2.578 168 F HA 0.482 5.008 4.527 -0.002 0.000 0.311 168 F C -2.024 174.026 175.800 0.418 0.000 1.094 168 F CA -2.036 56.133 58.000 0.281 0.000 0.923 168 F CB 2.388 41.527 39.000 0.231 0.000 1.230 168 F HN 0.403 nan 8.300 nan 0.000 0.450 169 P HA 0.035 nan 4.420 nan 0.000 0.255 169 P C -0.871 176.310 177.300 -0.198 0.000 1.248 169 P CA 0.355 62.894 63.100 -0.935 0.000 0.807 169 P CB 0.230 31.266 31.700 -1.106 0.000 1.150 170 Q N 0.758 120.595 119.800 0.061 0.000 2.392 170 Q HA 0.208 4.547 4.340 -0.003 0.000 0.262 170 Q C 0.206 176.276 176.000 0.117 0.000 1.003 170 Q CA 0.389 56.256 55.803 0.107 0.000 0.888 170 Q CB 0.218 29.077 28.738 0.202 0.000 1.260 170 Q HN 0.052 nan 8.270 nan 0.000 0.435 171 E N 1.934 122.192 120.200 0.098 0.000 2.166 171 E HA 0.156 4.505 4.350 -0.003 0.000 0.275 171 E C -0.633 176.033 176.600 0.110 0.000 0.941 171 E CA -0.432 56.037 56.400 0.115 0.000 0.784 171 E CB 1.432 31.193 29.700 0.102 0.000 1.115 171 E HN 0.705 nan 8.360 nan 0.000 0.399 172 Q N 0.438 120.314 119.800 0.127 0.000 2.330 172 Q HA 0.222 4.561 4.340 -0.003 0.000 0.290 172 Q C 0.442 176.545 176.000 0.171 0.000 0.805 172 Q CA -0.172 55.710 55.803 0.132 0.000 1.054 172 Q CB -0.140 28.650 28.738 0.087 0.000 1.367 172 Q HN 0.187 nan 8.270 nan 0.000 0.387 173 T N 0.708 115.369 114.554 0.179 0.000 2.685 173 T HA -0.299 4.049 4.350 -0.003 0.000 0.268 173 T C 2.059 176.878 174.700 0.198 0.000 1.034 173 T CA 2.512 64.733 62.100 0.201 0.000 1.149 173 T CB -0.165 68.844 68.868 0.234 0.000 0.860 173 T HN 0.665 nan 8.240 nan 0.000 0.449 174 S N 0.503 116.318 115.700 0.191 0.000 2.368 174 S HA -0.184 4.284 4.470 -0.003 0.000 0.225 174 S C 1.912 176.413 174.600 -0.166 0.000 1.030 174 S CA 1.165 59.277 58.200 -0.147 0.000 0.999 174 S CB -0.850 62.272 63.200 -0.130 0.000 0.844 174 S HN 0.613 nan 8.310 nan 0.000 0.459 175 Y N 3.671 123.904 120.300 -0.112 0.000 2.163 175 Y HA -0.062 4.486 4.550 -0.003 0.000 0.288 175 Y C 2.132 177.980 175.900 -0.087 0.000 1.136 175 Y CA 1.919 59.959 58.100 -0.099 0.000 1.147 175 Y CB -0.627 37.802 38.460 -0.052 0.000 0.987 175 Y HN 0.260 nan 8.280 nan 0.000 0.509 176 N N -0.020 118.708 118.700 0.047 0.000 2.069 176 N HA -0.187 4.551 4.740 -0.003 0.000 0.191 176 N C 2.007 177.459 175.510 -0.098 0.000 1.031 176 N CA 1.861 54.896 53.050 -0.025 0.000 0.852 176 N CB -1.020 37.506 38.487 0.066 0.000 1.018 176 N HN 0.309 nan 8.380 nan 0.000 0.423 177 V N 1.589 121.466 119.914 -0.062 0.000 2.332 177 V HA -0.197 3.921 4.120 -0.003 0.000 0.248 177 V C 2.451 178.451 176.094 -0.157 0.000 1.055 177 V CA 1.823 64.085 62.300 -0.064 0.000 1.038 177 V CB -1.042 30.801 31.823 0.033 0.000 0.651 177 V HN 0.350 nan 8.190 nan 0.000 0.450 178 A N -0.566 122.100 122.820 -0.257 0.000 1.898 178 A HA -0.164 4.155 4.320 -0.003 0.000 0.216 178 A C 2.289 179.719 177.584 -0.255 0.000 1.181 178 A CA 1.460 53.336 52.037 -0.269 0.000 0.620 178 A CB -0.369 18.444 19.000 -0.312 0.000 0.819 178 A HN 0.387 nan 8.150 nan 0.000 0.442 179 K N -0.003 120.193 120.400 -0.340 0.000 2.097 179 K HA 0.018 4.336 4.320 -0.003 0.000 0.205 179 K C 2.243 178.721 176.600 -0.204 0.000 1.050 179 K CA 1.247 57.345 56.287 -0.316 0.000 0.938 179 K CB -0.776 31.460 32.500 -0.439 0.000 0.718 179 K HN 0.445 nan 8.250 nan 0.000 0.442 180 A N 0.994 123.706 122.820 -0.180 0.000 1.877 180 A HA -0.076 4.242 4.320 -0.003 0.000 0.216 180 A C 2.483 179.995 177.584 -0.120 0.000 1.186 180 A CA 2.074 54.016 52.037 -0.159 0.000 0.620 180 A CB -1.154 17.769 19.000 -0.128 0.000 0.822 180 A HN 0.366 nan 8.150 nan 0.000 0.443 181 G N -1.264 107.474 108.800 -0.103 0.000 2.432 181 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.219 181 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.219 181 G C 1.537 176.392 174.900 -0.074 0.000 1.135 181 G CA 1.245 46.304 45.100 -0.068 0.000 0.767 181 G HN 0.515 nan 8.290 nan 0.000 0.550 182 C N 0.198 119.435 119.300 -0.104 0.000 2.440 182 C HA 0.097 4.555 4.460 -0.003 0.000 0.278 182 C C 2.861 177.795 174.990 -0.093 0.000 1.295 182 C CA 0.388 59.347 59.018 -0.097 0.000 1.738 182 C CB -0.829 26.847 27.740 -0.108 0.000 1.987 182 C HN 0.501 nan 8.230 nan 0.000 0.492 183 I N -0.544 119.968 120.570 -0.097 0.000 2.179 183 I HA -0.249 3.919 4.170 -0.003 0.000 0.242 183 I C 2.583 178.672 176.117 -0.046 0.000 1.088 183 I CA 1.734 62.980 61.300 -0.090 0.000 1.357 183 I CB -0.866 37.049 38.000 -0.143 0.000 1.051 183 I HN 0.514 nan 8.210 nan 0.000 0.409 184 H N 0.607 119.588 119.070 -0.149 0.000 2.491 184 H HA -0.124 4.430 4.556 -0.003 0.000 0.290 184 H C 2.330 177.569 175.328 -0.147 0.000 1.050 184 H CA 0.893 56.858 56.048 -0.139 0.000 1.309 184 H CB 0.230 29.917 29.762 -0.125 0.000 1.392 184 H HN 0.297 nan 8.280 nan 0.000 0.554 185 M N 0.004 119.507 119.600 -0.163 0.000 2.159 185 M HA -0.143 4.336 4.480 -0.003 0.000 0.263 185 M C 2.504 178.635 176.300 -0.282 0.000 1.063 185 M CA 1.440 56.603 55.300 -0.229 0.000 1.110 185 M CB -0.066 32.446 32.600 -0.146 0.000 1.374 185 M HN 0.359 nan 8.290 nan 0.000 0.411 186 A N 0.774 123.458 122.820 -0.226 0.000 1.858 186 A HA -0.194 4.125 4.320 -0.003 0.000 0.216 186 A C 2.056 179.472 177.584 -0.279 0.000 1.190 186 A CA 1.751 53.641 52.037 -0.245 0.000 0.617 186 A CB -0.673 18.211 19.000 -0.194 0.000 0.827 186 A HN 0.539 nan 8.150 nan 0.000 0.443 187 R N -0.742 119.613 120.500 -0.243 0.000 2.080 187 R HA -0.132 4.206 4.340 -0.003 0.000 0.236 187 R C 2.655 178.763 176.300 -0.321 0.000 1.137 187 R CA 1.658 57.620 56.100 -0.231 0.000 0.943 187 R CB -0.696 29.533 30.300 -0.119 0.000 0.846 187 R HN 0.530 nan 8.270 nan 0.000 0.431 188 S N 0.745 116.168 115.700 -0.461 0.000 2.382 188 S HA -0.044 4.424 4.470 -0.003 0.000 0.228 188 S C 1.961 176.318 174.600 -0.405 0.000 1.027 188 S CA 0.924 58.867 58.200 -0.428 0.000 0.991 188 S CB -0.080 62.822 63.200 -0.497 0.000 0.823 188 S HN 0.213 nan 8.310 nan 0.000 0.469 189 L N 0.799 121.720 121.223 -0.504 0.000 2.156 189 L HA 0.017 4.356 4.340 -0.003 0.000 0.208 189 L C 2.899 179.346 176.870 -0.704 0.000 1.095 189 L CA 0.978 55.346 54.840 -0.787 0.000 0.770 189 L CB -0.761 40.661 42.059 -1.062 0.000 0.914 189 L HN 0.384 nan 8.230 nan 0.000 0.439 190 A N 0.658 123.202 122.820 -0.461 0.000 1.940 190 A HA -0.282 4.036 4.320 -0.003 0.000 0.219 190 A C 2.040 179.468 177.584 -0.261 0.000 1.176 190 A CA 2.357 54.204 52.037 -0.316 0.000 0.631 190 A CB -0.687 18.168 19.000 -0.242 0.000 0.814 190 A HN 0.482 nan 8.150 nan 0.000 0.446 191 N N -0.516 118.034 118.700 -0.250 0.000 2.300 191 N HA -0.124 4.614 4.740 -0.003 0.000 0.179 191 N C 1.715 177.133 175.510 -0.152 0.000 1.016 191 N CA 1.533 54.477 53.050 -0.176 0.000 0.876 191 N CB -0.246 38.151 38.487 -0.149 0.000 0.979 191 N HN 0.623 nan 8.380 nan 0.000 0.432 192 E N -1.215 118.857 120.200 -0.214 0.000 2.072 192 E HA -0.114 4.234 4.350 -0.003 0.000 0.190 192 E C 0.180 176.823 176.600 0.072 0.000 0.982 192 E CA 0.826 57.170 56.400 -0.093 0.000 0.803 192 E CB -0.022 29.578 29.700 -0.167 0.000 0.755 192 E HN 0.457 nan 8.360 nan 0.000 0.453 193 W N 1.824 122.920 121.300 -0.339 0.000 3.194 193 W HA 0.189 4.848 4.660 -0.002 0.000 0.408 193 W C 1.342 177.357 176.519 -0.841 0.000 1.072 193 W CA -0.492 56.321 57.345 -0.888 0.000 1.953 193 W CB -0.537 28.371 29.460 -0.920 0.000 1.091 193 W HN 0.184 nan 8.180 nan 0.000 0.699 194 R N -0.216 120.144 120.500 -0.232 0.000 2.261 194 R HA -0.172 4.166 4.340 -0.003 0.000 0.236 194 R C 0.576 176.803 176.300 -0.121 0.000 1.141 194 R CA 1.824 57.828 56.100 -0.160 0.000 1.001 194 R CB -0.384 29.861 30.300 -0.091 0.000 0.866 194 R HN -0.062 nan 8.270 nan 0.000 0.468 195 D N -0.265 120.070 120.400 -0.108 0.000 2.354 195 D HA 0.030 4.669 4.640 -0.003 0.000 0.209 195 D C 0.820 177.226 176.300 0.176 0.000 1.015 195 D CA 0.688 54.740 54.000 0.086 0.000 0.867 195 D CB 0.301 41.248 40.800 0.245 0.000 0.933 195 D HN 0.541 nan 8.370 nan 0.000 0.520 196 F N -1.867 118.104 119.950 0.035 0.000 2.897 196 F HA 0.599 5.125 4.527 -0.002 0.000 0.364 196 F C 0.104 175.877 175.800 -0.046 0.000 0.940 196 F CA -0.794 57.199 58.000 -0.012 0.000 1.106 196 F CB 0.349 39.324 39.000 -0.041 0.000 1.034 196 F HN -0.113 nan 8.300 nan 0.000 0.583 197 A N 1.061 123.709 122.820 -0.286 0.000 2.556 197 A HA 0.840 5.158 4.320 -0.003 0.000 0.294 197 A C -0.944 176.578 177.584 -0.104 0.000 1.091 197 A CA -0.965 50.975 52.037 -0.162 0.000 0.704 197 A CB 1.412 20.346 19.000 -0.110 0.000 1.300 197 A HN 0.228 nan 8.150 nan 0.000 0.406 198 R N -0.171 120.271 120.500 -0.097 0.000 2.486 198 R HA 0.681 5.019 4.340 -0.003 0.000 0.286 198 R C -1.229 175.041 176.300 -0.050 0.000 0.999 198 R CA -0.481 55.572 56.100 -0.078 0.000 0.993 198 R CB 1.840 32.099 30.300 -0.068 0.000 1.084 198 R HN 0.441 nan 8.270 nan 0.000 0.487 199 V N 2.821 122.667 119.914 -0.114 0.000 2.686 199 V HA 0.486 4.605 4.120 -0.003 0.000 0.306 199 V C -0.664 175.283 176.094 -0.244 0.000 1.065 199 V CA -0.969 61.239 62.300 -0.155 0.000 0.894 199 V CB 1.965 33.637 31.823 -0.251 0.000 1.004 199 V HN 0.830 nan 8.190 nan 0.000 0.424 200 N N 1.606 120.107 118.700 -0.333 0.000 2.591 200 N HA 0.594 5.332 4.740 -0.003 0.000 0.263 200 N C -1.195 174.011 175.510 -0.506 0.000 1.308 200 N CA -0.547 52.173 53.050 -0.550 0.000 0.837 200 N CB 2.588 40.376 38.487 -1.165 0.000 1.548 200 N HN 0.783 nan 8.380 nan 0.000 0.493 201 S N 0.091 115.539 115.700 -0.419 0.000 2.566 201 S HA 0.670 5.138 4.470 -0.003 0.000 0.298 201 S C -0.776 173.740 174.600 -0.140 0.000 1.083 201 S CA -0.765 57.300 58.200 -0.226 0.000 0.978 201 S CB 1.606 64.732 63.200 -0.123 0.000 1.073 201 S HN 0.379 nan 8.310 nan 0.000 0.491 202 I N 2.036 122.566 120.570 -0.067 0.000 2.404 202 I HA 0.392 4.560 4.170 -0.003 0.000 0.293 202 I C -0.293 175.812 176.117 -0.020 0.000 0.992 202 I CA -0.517 60.762 61.300 -0.035 0.000 1.149 202 I CB 1.591 39.490 38.000 -0.168 0.000 1.315 202 I HN 0.749 nan 8.210 nan 0.000 0.446 203 S N 7.995 123.692 115.700 -0.004 0.000 2.426 203 S HA 0.401 4.869 4.470 -0.003 0.000 0.236 203 S C -2.440 172.134 174.600 -0.043 0.000 1.368 203 S CA -1.147 57.054 58.200 0.003 0.000 1.154 203 S CB 0.851 64.094 63.200 0.071 0.000 1.037 203 S HN 0.360 nan 8.310 nan 0.000 0.481 204 P HA 0.252 nan 4.420 nan 0.000 0.275 204 P C 0.685 177.914 177.300 -0.119 0.000 1.227 204 P CA 0.008 63.076 63.100 -0.054 0.000 0.781 204 P CB 0.747 32.442 31.700 -0.010 0.000 0.906 205 G N 1.294 110.009 108.800 -0.143 0.000 3.137 205 G HA2 0.103 4.061 3.960 -0.003 0.000 0.163 205 G HA3 0.103 4.061 3.960 -0.003 0.000 0.163 205 G C -0.856 173.841 174.900 -0.339 0.000 1.602 205 G CA -0.082 44.839 45.100 -0.298 0.000 1.067 205 G HN 0.363 nan 8.290 nan 0.000 0.568 206 Y N 0.479 120.686 120.300 -0.155 0.000 2.616 206 Y HA 0.393 4.942 4.550 -0.003 0.000 0.350 206 Y C -0.091 175.797 175.900 -0.021 0.000 1.119 206 Y CA -0.518 57.501 58.100 -0.135 0.000 1.467 206 Y CB -0.027 38.350 38.460 -0.139 0.000 1.287 206 Y HN -0.037 nan 8.280 nan 0.000 0.504 207 I N 2.596 123.235 120.570 0.116 0.000 2.321 207 I HA 0.105 4.273 4.170 -0.003 0.000 0.291 207 I C -0.039 176.152 176.117 0.124 0.000 0.998 207 I CA -0.881 60.484 61.300 0.109 0.000 1.227 207 I CB 1.129 39.176 38.000 0.078 0.000 1.368 207 I HN 0.351 nan 8.210 nan 0.000 0.466 208 D N 4.043 124.521 120.400 0.130 0.000 2.344 208 D HA 0.103 4.741 4.640 -0.003 0.000 0.253 208 D C 1.075 177.435 176.300 0.100 0.000 1.255 208 D CA 0.025 54.102 54.000 0.128 0.000 0.894 208 D CB 0.784 41.664 40.800 0.133 0.000 1.067 208 D HN 0.668 nan 8.370 nan 0.000 0.492 209 T N 0.691 115.299 114.554 0.090 0.000 3.107 209 T HA 0.331 4.679 4.350 -0.003 0.000 0.249 209 T C 1.398 176.137 174.700 0.066 0.000 1.096 209 T CA 0.047 62.190 62.100 0.071 0.000 1.012 209 T CB 0.342 69.244 68.868 0.057 0.000 0.977 209 T HN 0.569 nan 8.240 nan 0.000 0.527 210 G N 1.109 109.959 108.800 0.083 0.000 2.164 210 G HA2 -0.120 3.839 3.960 -0.003 0.000 0.154 210 G HA3 -0.120 3.839 3.960 -0.003 0.000 0.154 210 G C 0.325 175.295 174.900 0.116 0.000 1.014 210 G CA -0.095 45.058 45.100 0.089 0.000 0.683 210 G HN 0.508 nan 8.290 nan 0.000 0.500 211 L N 1.607 122.903 121.223 0.122 0.000 2.959 211 L HA 0.212 4.550 4.340 -0.003 0.000 0.259 211 L C 2.529 179.568 176.870 0.281 0.000 1.185 211 L CA 0.731 55.675 54.840 0.174 0.000 0.998 211 L CB 0.508 42.559 42.059 -0.014 0.000 1.337 211 L HN 0.311 nan 8.230 nan 0.000 0.555 212 S N -0.927 114.898 115.700 0.209 0.000 2.420 212 S HA -0.238 4.231 4.470 -0.003 0.000 0.237 212 S C 1.366 176.065 174.600 0.165 0.000 1.023 212 S CA 1.575 59.885 58.200 0.183 0.000 0.991 212 S CB -0.260 63.028 63.200 0.146 0.000 0.792 212 S HN 0.385 nan 8.310 nan 0.000 0.488 213 D N 1.312 121.822 120.400 0.183 0.000 2.182 213 D HA -0.020 4.618 4.640 -0.003 0.000 0.201 213 D C 0.748 177.014 176.300 -0.056 0.000 0.986 213 D CA 0.806 54.823 54.000 0.027 0.000 0.847 213 D CB -0.499 40.263 40.800 -0.063 0.000 0.942 213 D HN 0.559 nan 8.370 nan 0.000 0.467 214 F N 0.280 120.238 119.950 0.012 0.000 2.695 214 F HA 0.137 4.662 4.527 -0.003 0.000 0.301 214 F C 0.329 176.128 175.800 -0.003 0.000 1.182 214 F CA -0.056 57.949 58.000 0.007 0.000 1.412 214 F CB -0.116 38.896 39.000 0.020 0.000 1.056 214 F HN -0.328 nan 8.300 nan 0.000 0.522 215 V N 0.052 120.024 119.914 0.098 0.000 2.760 215 V HA 0.355 4.473 4.120 -0.003 0.000 0.309 215 V C -2.298 173.736 176.094 -0.101 0.000 1.077 215 V CA -2.436 59.865 62.300 0.002 0.000 0.910 215 V CB 2.256 34.091 31.823 0.019 0.000 1.008 215 V HN -0.159 nan 8.190 nan 0.000 0.424 216 P HA 0.154 nan 4.420 nan 0.000 0.264 216 P C 0.527 177.691 177.300 -0.226 0.000 1.193 216 P CA 0.022 63.014 63.100 -0.180 0.000 0.763 216 P CB 0.491 32.073 31.700 -0.196 0.000 0.810 217 K N 2.174 122.474 120.400 -0.166 0.000 2.103 217 K HA -0.224 4.094 4.320 -0.003 0.000 0.207 217 K C 1.459 177.933 176.600 -0.210 0.000 1.048 217 K CA 1.649 57.840 56.287 -0.161 0.000 0.930 217 K CB -0.133 32.306 32.500 -0.102 0.000 0.716 217 K HN 0.438 nan 8.250 nan 0.000 0.444 218 E N 0.171 120.250 120.200 -0.202 0.000 2.106 218 E HA -0.110 4.238 4.350 -0.003 0.000 0.192 218 E C 2.001 178.406 176.600 -0.325 0.000 0.984 218 E CA 1.489 57.763 56.400 -0.210 0.000 0.806 218 E CB -0.312 29.290 29.700 -0.163 0.000 0.750 218 E HN 0.225 nan 8.360 nan 0.000 0.458 219 T N 0.900 115.185 114.554 -0.448 0.000 2.708 219 T HA -0.177 4.171 4.350 -0.003 0.000 0.266 219 T C 1.765 175.823 174.700 -1.070 0.000 1.037 219 T CA 1.349 62.990 62.100 -0.766 0.000 1.146 219 T CB -0.232 68.126 68.868 -0.850 0.000 0.865 219 T HN 0.204 nan 8.240 nan 0.000 0.435 220 Q N 0.806 120.112 119.800 -0.824 0.000 2.084 220 Q HA -0.143 4.195 4.340 -0.003 0.000 0.202 220 Q C 2.566 178.150 176.000 -0.693 0.000 0.978 220 Q CA 1.293 56.666 55.803 -0.718 0.000 0.844 220 Q CB -0.233 28.235 28.738 -0.452 0.000 0.898 220 Q HN 0.630 nan 8.270 nan 0.000 0.426 221 Q N 0.209 119.742 119.800 -0.445 0.000 2.170 221 Q HA -0.160 4.179 4.340 -0.003 0.000 0.203 221 Q C 2.085 177.999 176.000 -0.144 0.000 0.976 221 Q CA 0.886 56.547 55.803 -0.238 0.000 0.858 221 Q CB -0.142 28.519 28.738 -0.127 0.000 0.907 221 Q HN 0.242 nan 8.270 nan 0.000 0.433 222 L N -0.273 120.823 121.223 -0.211 0.000 2.093 222 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 222 L C 1.611 178.546 176.870 0.109 0.000 1.085 222 L CA 1.620 56.415 54.840 -0.075 0.000 0.755 222 L CB -0.473 41.493 42.059 -0.155 0.000 0.904 222 L HN 0.277 nan 8.230 nan 0.000 0.435 223 W N 0.095 121.337 121.300 -0.096 0.000 2.379 223 W HA -0.106 4.553 4.660 -0.003 0.000 0.307 223 W C 2.832 179.431 176.519 0.134 0.000 1.200 223 W CA 1.522 58.847 57.345 -0.034 0.000 1.297 223 W CB -1.492 27.729 29.460 -0.398 0.000 1.140 223 W HN 0.429 nan 8.180 nan 0.000 0.507 224 H N 0.013 119.237 119.070 0.257 0.000 2.390 224 H HA -0.167 4.387 4.556 -0.003 0.000 0.298 224 H C 2.413 177.833 175.328 0.153 0.000 1.106 224 H CA 1.791 57.949 56.048 0.184 0.000 1.297 224 H CB -0.257 29.574 29.762 0.115 0.000 1.375 224 H HN 0.018 nan 8.280 nan 0.000 0.509 225 S N 0.457 116.308 115.700 0.250 0.000 2.447 225 S HA -0.143 4.325 4.470 -0.003 0.000 0.233 225 S C 1.922 176.604 174.600 0.137 0.000 1.006 225 S CA 1.013 59.308 58.200 0.159 0.000 0.957 225 S CB -0.160 63.111 63.200 0.118 0.000 0.773 225 S HN 0.348 nan 8.310 nan 0.000 0.507 226 M N 0.602 120.315 119.600 0.189 0.000 2.514 226 M HA 0.372 4.851 4.480 -0.003 0.000 0.258 226 M C -0.232 176.067 176.300 -0.002 0.000 1.119 226 M CA 0.469 55.813 55.300 0.074 0.000 1.111 226 M CB 0.008 32.701 32.600 0.156 0.000 1.390 226 M HN 0.226 nan 8.290 nan 0.000 0.475 227 I N 2.404 123.094 120.570 0.200 0.000 2.291 227 I HA 0.115 4.283 4.170 -0.003 0.000 0.290 227 I C -1.338 174.848 176.117 0.114 0.000 1.050 227 I CA -1.789 59.646 61.300 0.225 0.000 1.245 227 I CB 0.658 38.863 38.000 0.342 0.000 1.405 227 I HN -0.069 nan 8.210 nan 0.000 0.478 228 P HA -0.228 nan 4.420 nan 0.000 0.217 228 P C 1.370 178.694 177.300 0.039 0.000 1.148 228 P CA 1.667 64.787 63.100 0.033 0.000 0.834 228 P CB 0.254 31.961 31.700 0.011 0.000 0.783 229 M N -1.674 117.957 119.600 0.051 0.000 2.618 229 M HA 0.117 4.596 4.480 -0.003 0.000 0.240 229 M C 0.992 177.304 176.300 0.019 0.000 1.123 229 M CA 0.869 56.188 55.300 0.032 0.000 1.060 229 M CB -0.676 31.943 32.600 0.033 0.000 1.535 229 M HN 0.014 nan 8.290 nan 0.000 0.507 230 G N 3.340 112.166 108.800 0.044 0.000 2.341 230 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.292 230 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.292 230 G C -0.023 174.787 174.900 -0.150 0.000 1.021 230 G CA 1.020 46.134 45.100 0.023 0.000 0.905 230 G HN 0.649 nan 8.290 nan 0.000 0.508 231 R N -2.133 118.257 120.500 -0.182 0.000 2.741 231 R HA 0.543 4.881 4.340 -0.003 0.000 0.276 231 R C -1.516 174.715 176.300 -0.114 0.000 1.028 231 R CA -1.063 54.801 56.100 -0.393 0.000 0.865 231 R CB 0.509 30.690 30.300 -0.198 0.000 1.268 231 R HN -0.030 nan 8.270 nan 0.000 0.475 232 D N 0.037 120.411 120.400 -0.044 0.000 2.354 232 D HA 0.354 4.992 4.640 -0.003 0.000 0.247 232 D C 0.176 176.529 176.300 0.088 0.000 1.138 232 D CA 0.099 54.182 54.000 0.139 0.000 0.958 232 D CB 1.380 42.304 40.800 0.207 0.000 1.144 232 D HN 0.642 nan 8.370 nan 0.000 0.458 233 G N -0.387 108.476 108.800 0.106 0.000 2.488 233 G HA2 0.602 4.560 3.960 -0.003 0.000 0.318 233 G HA3 0.602 4.560 3.960 -0.003 0.000 0.318 233 G C -0.641 174.305 174.900 0.077 0.000 1.188 233 G CA -0.571 44.574 45.100 0.074 0.000 0.944 233 G HN 0.329 nan 8.290 nan 0.000 0.495 234 L N 0.437 121.699 121.223 0.065 0.000 2.346 234 L HA 0.415 4.753 4.340 -0.003 0.000 0.274 234 L C 1.600 178.514 176.870 0.074 0.000 1.007 234 L CA -0.980 53.900 54.840 0.068 0.000 0.818 234 L CB 2.073 44.167 42.059 0.058 0.000 1.284 234 L HN 0.676 nan 8.230 nan 0.000 0.424 235 A N 2.850 125.719 122.820 0.082 0.000 1.958 235 A HA -0.225 4.093 4.320 -0.003 0.000 0.221 235 A C 1.971 179.618 177.584 0.104 0.000 1.178 235 A CA 2.137 54.234 52.037 0.100 0.000 0.642 235 A CB -0.569 18.486 19.000 0.092 0.000 0.816 235 A HN 0.905 nan 8.150 nan 0.000 0.453 236 K N -0.069 120.381 120.400 0.082 0.000 2.585 236 K HA -0.078 4.240 4.320 -0.003 0.000 0.194 236 K C 0.737 177.381 176.600 0.073 0.000 1.037 236 K CA 1.501 57.834 56.287 0.078 0.000 0.964 236 K CB -0.173 32.366 32.500 0.064 0.000 0.787 236 K HN 0.586 nan 8.250 nan 0.000 0.488 237 E N 0.206 120.448 120.200 0.069 0.000 2.463 237 E HA 0.040 4.388 4.350 -0.003 0.000 0.193 237 E C 0.516 177.144 176.600 0.047 0.000 1.041 237 E CA -0.124 56.305 56.400 0.048 0.000 0.879 237 E CB 0.309 30.031 29.700 0.036 0.000 0.997 237 E HN 0.203 nan 8.360 nan 0.000 0.478 238 L N 0.362 121.641 121.223 0.094 0.000 2.609 238 L HA 0.019 4.358 4.340 -0.003 0.000 0.230 238 L C 2.077 179.074 176.870 0.211 0.000 1.064 238 L CA 0.708 55.604 54.840 0.094 0.000 0.873 238 L CB -0.068 42.093 42.059 0.169 0.000 1.139 238 L HN -0.031 nan 8.230 nan 0.000 0.490 239 K N -0.004 120.553 120.400 0.261 0.000 2.127 239 K HA -0.165 4.153 4.320 -0.003 0.000 0.208 239 K C 1.929 178.638 176.600 0.182 0.000 1.047 239 K CA 1.786 58.229 56.287 0.259 0.000 0.927 239 K CB -1.077 31.498 32.500 0.126 0.000 0.716 239 K HN 0.235 nan 8.250 nan 0.000 0.450 240 G N 1.467 110.324 108.800 0.094 0.000 2.480 240 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.216 240 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.216 240 G C 1.809 176.734 174.900 0.041 0.000 1.200 240 G CA 1.522 46.650 45.100 0.045 0.000 0.782 240 G HN 0.508 nan 8.290 nan 0.000 0.554 241 A N -0.196 122.612 122.820 -0.019 0.000 1.940 241 A HA -0.005 4.313 4.320 -0.003 0.000 0.219 241 A C 2.218 179.845 177.584 0.071 0.000 1.176 241 A CA 1.602 53.594 52.037 -0.075 0.000 0.631 241 A CB -0.663 18.258 19.000 -0.131 0.000 0.814 241 A HN 0.497 nan 8.150 nan 0.000 0.446 242 Y N -0.594 119.789 120.300 0.139 0.000 2.114 242 Y HA -0.210 4.339 4.550 -0.002 0.000 0.284 242 Y C 2.654 178.630 175.900 0.126 0.000 1.143 242 Y CA 1.457 59.653 58.100 0.161 0.000 1.135 242 Y CB -0.268 38.247 38.460 0.092 0.000 0.980 242 Y HN 0.123 nan 8.280 nan 0.000 0.499 243 V N -0.746 119.312 119.914 0.240 0.000 2.407 243 V HA -0.322 3.796 4.120 -0.003 0.000 0.248 243 V C 1.931 178.080 176.094 0.093 0.000 1.055 243 V CA 1.889 64.265 62.300 0.128 0.000 1.049 243 V CB -0.882 30.986 31.823 0.075 0.000 0.662 243 V HN 0.485 nan 8.190 nan 0.000 0.455 244 Y N 0.774 121.043 120.300 -0.051 0.000 2.053 244 Y HA -0.307 4.241 4.550 -0.003 0.000 0.277 244 Y C 2.153 177.986 175.900 -0.112 0.000 1.159 244 Y CA 2.011 60.012 58.100 -0.165 0.000 1.125 244 Y CB -0.669 37.563 38.460 -0.380 0.000 0.969 244 Y HN 0.255 nan 8.280 nan 0.000 0.492 245 F N -0.092 119.786 119.950 -0.120 0.000 2.234 245 F HA -0.045 4.480 4.527 -0.003 0.000 0.299 245 F C 2.569 178.301 175.800 -0.114 0.000 1.087 245 F CA 1.082 58.969 58.000 -0.188 0.000 1.340 245 F CB -1.220 37.788 39.000 0.013 0.000 1.031 245 F HN 0.198 nan 8.300 nan 0.000 0.500 246 A N -0.464 122.448 122.820 0.154 0.000 1.930 246 A HA -0.015 4.303 4.320 -0.003 0.000 0.215 246 A C 1.712 179.309 177.584 0.021 0.000 1.176 246 A CA 0.952 53.048 52.037 0.098 0.000 0.632 246 A CB -0.955 18.110 19.000 0.108 0.000 0.819 246 A HN 0.338 nan 8.150 nan 0.000 0.445 247 S N -0.523 115.165 115.700 -0.020 0.000 2.652 247 S HA 0.275 4.743 4.470 -0.003 0.000 0.267 247 S C 0.063 174.619 174.600 -0.072 0.000 1.201 247 S CA 0.042 58.217 58.200 -0.041 0.000 0.996 247 S CB 0.363 63.540 63.200 -0.038 0.000 1.054 247 S HN 0.161 nan 8.310 nan 0.000 0.561 248 D N 0.060 120.432 120.400 -0.046 0.000 2.325 248 D HA 0.398 5.036 4.640 -0.003 0.000 0.234 248 D C 1.264 177.541 176.300 -0.039 0.000 1.122 248 D CA 0.340 54.325 54.000 -0.026 0.000 0.850 248 D CB -0.274 40.546 40.800 0.034 0.000 0.921 248 D HN 0.616 nan 8.370 nan 0.000 0.513 249 A N -0.088 122.674 122.820 -0.097 0.000 2.251 249 A HA 0.098 4.416 4.320 -0.003 0.000 0.209 249 A C 1.096 178.591 177.584 -0.148 0.000 1.187 249 A CA 0.228 52.228 52.037 -0.062 0.000 0.823 249 A CB 0.097 19.103 19.000 0.010 0.000 0.846 249 A HN 0.130 nan 8.150 nan 0.000 0.486 250 S N -1.393 114.135 115.700 -0.286 0.000 2.665 250 S HA 0.114 4.582 4.470 -0.003 0.000 0.235 250 S C 0.658 175.221 174.600 -0.062 0.000 1.084 250 S CA 0.345 58.379 58.200 -0.276 0.000 1.151 250 S CB -0.762 61.947 63.200 -0.819 0.000 1.151 250 S HN 0.458 nan 8.310 nan 0.000 0.461 251 T N -2.421 112.140 114.554 0.011 0.000 3.163 251 T HA 0.010 4.358 4.350 -0.003 0.000 0.260 251 T C 0.723 175.515 174.700 0.154 0.000 1.156 251 T CA 0.654 62.787 62.100 0.055 0.000 1.072 251 T CB -0.537 68.361 68.868 0.050 0.000 0.937 251 T HN 0.540 nan 8.240 nan 0.000 0.528 252 Y N 2.149 122.452 120.300 0.005 0.000 2.527 252 Y HA 0.309 4.857 4.550 -0.003 0.000 0.247 252 Y C 0.708 176.631 175.900 0.039 0.000 1.138 252 Y CA -0.864 57.247 58.100 0.018 0.000 1.228 252 Y CB 0.479 38.954 38.460 0.025 0.000 1.252 252 Y HN 0.316 nan 8.280 nan 0.000 0.531 253 T N -0.933 113.664 114.554 0.072 0.000 2.767 253 T HA 0.572 4.920 4.350 -0.003 0.000 0.288 253 T C -0.178 174.530 174.700 0.013 0.000 0.963 253 T CA -0.285 61.855 62.100 0.066 0.000 1.019 253 T CB 1.638 70.662 68.868 0.260 0.000 0.923 253 T HN 0.135 nan 8.240 nan 0.000 0.468 254 T N 1.303 115.820 114.554 -0.062 0.000 3.047 254 T HA 0.542 4.890 4.350 -0.003 0.000 0.340 254 T C 0.783 175.406 174.700 -0.128 0.000 1.421 254 T CA 0.557 62.592 62.100 -0.108 0.000 1.090 254 T CB 0.646 69.431 68.868 -0.138 0.000 1.292 254 T HN 1.925 nan 8.240 nan 0.000 0.480 255 G N 1.580 110.286 108.800 -0.157 0.000 2.155 255 G HA2 0.065 4.023 3.960 -0.003 0.000 0.257 255 G HA3 0.065 4.023 3.960 -0.003 0.000 0.257 255 G C 0.375 175.215 174.900 -0.100 0.000 0.983 255 G CA 0.405 45.416 45.100 -0.147 0.000 0.676 255 G HN 1.330 nan 8.290 nan 0.000 0.528 256 A N -0.744 122.024 122.820 -0.086 0.000 2.256 256 A HA 0.771 5.089 4.320 -0.003 0.000 0.318 256 A C -0.111 177.446 177.584 -0.045 0.000 1.103 256 A CA 0.370 52.402 52.037 -0.009 0.000 0.860 256 A CB 1.133 20.209 19.000 0.127 0.000 1.182 256 A HN 0.694 nan 8.150 nan 0.000 0.501 257 D N -0.666 119.761 120.400 0.045 0.000 2.863 257 D HA 0.460 5.099 4.640 -0.003 0.000 0.245 257 D C -1.683 174.691 176.300 0.123 0.000 1.211 257 D CA -0.254 53.779 54.000 0.056 0.000 0.888 257 D CB 1.325 42.172 40.800 0.079 0.000 1.483 257 D HN 0.321 nan 8.370 nan 0.000 0.533 258 L N 4.690 126.004 121.223 0.151 0.000 2.298 258 L HA 0.524 4.863 4.340 -0.003 0.000 0.284 258 L C -1.458 175.428 176.870 0.027 0.000 1.013 258 L CA -0.521 54.390 54.840 0.118 0.000 0.824 258 L CB 1.152 43.327 42.059 0.194 0.000 1.221 258 L HN 0.556 nan 8.230 nan 0.000 0.418 259 L N 6.462 127.667 121.223 -0.030 0.000 2.305 259 L HA 0.421 4.760 4.340 -0.003 0.000 0.281 259 L C -0.389 176.442 176.870 -0.065 0.000 1.085 259 L CA -0.066 54.722 54.840 -0.087 0.000 0.813 259 L CB 0.850 42.811 42.059 -0.164 0.000 1.157 259 L HN 0.611 nan 8.230 nan 0.000 0.436 260 I N 3.465 123.997 120.570 -0.063 0.000 2.796 260 I HA 0.145 4.313 4.170 -0.003 0.000 0.279 260 I C -0.740 175.355 176.117 -0.037 0.000 1.289 260 I CA -0.176 61.097 61.300 -0.045 0.000 1.021 260 I CB 0.799 38.772 38.000 -0.046 0.000 1.414 260 I HN 0.555 nan 8.210 nan 0.000 0.562 261 D N 1.867 122.254 120.400 -0.022 0.000 2.599 261 D HA 0.171 4.810 4.640 -0.003 0.000 0.249 261 D C 1.197 177.546 176.300 0.083 0.000 1.313 261 D CA -0.162 53.841 54.000 0.006 0.000 0.815 261 D CB 0.670 41.462 40.800 -0.012 0.000 1.077 261 D HN 0.486 nan 8.370 nan 0.000 0.492 262 G N 0.177 109.011 108.800 0.057 0.000 2.187 262 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.261 262 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.261 262 G C 1.217 176.162 174.900 0.074 0.000 1.000 262 G CA 0.575 45.716 45.100 0.069 0.000 0.718 262 G HN 1.493 nan 8.290 nan 0.000 0.519 263 G N -2.123 106.715 108.800 0.064 0.000 2.141 263 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.231 263 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.231 263 G C 0.838 175.777 174.900 0.064 0.000 0.984 263 G CA 1.189 46.316 45.100 0.044 0.000 0.660 263 G HN 1.421 nan 8.290 nan 0.000 0.525 264 Y N 2.151 122.453 120.300 0.002 0.000 2.053 264 Y HA -0.224 4.325 4.550 -0.003 0.000 0.277 264 Y C 3.130 179.027 175.900 -0.005 0.000 1.159 264 Y CA 3.616 61.727 58.100 0.018 0.000 1.125 264 Y CB -0.463 38.004 38.460 0.012 0.000 0.969 264 Y HN 0.526 nan 8.280 nan 0.000 0.492 265 T N -4.036 110.638 114.554 0.200 0.000 3.025 265 T HA -0.155 4.194 4.350 -0.003 0.000 0.270 265 T C 1.846 176.549 174.700 0.006 0.000 1.126 265 T CA 1.439 63.597 62.100 0.096 0.000 1.105 265 T CB -0.883 67.981 68.868 -0.008 0.000 0.884 265 T HN 0.347 nan 8.240 nan 0.000 0.522 266 T N 1.053 115.598 114.554 -0.014 0.000 2.833 266 T HA 0.049 4.398 4.350 -0.003 0.000 0.269 266 T C 1.226 175.901 174.700 -0.042 0.000 1.054 266 T CA 0.749 62.832 62.100 -0.027 0.000 1.135 266 T CB -0.124 68.730 68.868 -0.024 0.000 0.869 266 T HN 0.483 nan 8.240 nan 0.000 0.466 267 R N 0.000 120.453 120.500 -0.079 0.000 2.786 267 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 267 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 267 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535