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 1r4s_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 V N 3.237 123.117 119.914 -0.057 0.000 2.405 3 V HA 0.153 4.273 4.120 -0.000 0.000 0.264 3 V C 1.141 177.185 176.094 -0.083 0.000 1.048 3 V CA 0.271 62.508 62.300 -0.106 0.000 0.966 3 V CB 0.641 32.372 31.823 -0.154 0.000 1.015 3 V HN 0.905 nan 8.190 nan 0.000 0.477 4 K N 3.449 123.799 120.400 -0.084 0.000 2.211 4 K HA 0.401 4.721 4.320 -0.000 0.000 0.201 4 K C 0.550 177.114 176.600 -0.061 0.000 1.052 4 K CA 0.924 57.176 56.287 -0.058 0.000 0.973 4 K CB 0.620 33.091 32.500 -0.048 0.000 0.766 4 K HN 0.723 nan 8.250 nan 0.000 0.466 5 A N 0.556 123.320 122.820 -0.093 0.000 2.589 5 A HA 0.715 5.035 4.320 -0.000 0.000 0.296 5 A C -1.814 175.687 177.584 -0.138 0.000 1.062 5 A CA -0.520 51.469 52.037 -0.081 0.000 0.686 5 A CB 1.834 20.798 19.000 -0.059 0.000 1.282 5 A HN 0.074 nan 8.150 nan 0.000 0.404 6 A N 1.490 124.253 122.820 -0.095 0.000 2.540 6 A HA 0.886 5.206 4.320 -0.000 0.000 0.297 6 A C -0.678 176.945 177.584 0.065 0.000 1.056 6 A CA -0.385 51.586 52.037 -0.110 0.000 0.700 6 A CB 1.246 20.068 19.000 -0.296 0.000 1.280 6 A HN 1.792 nan 8.150 nan 0.000 0.398 7 R N 0.566 121.145 120.500 0.132 0.000 2.668 7 R HA 0.838 5.178 4.340 -0.000 0.000 0.272 7 R C -1.437 175.011 176.300 0.247 0.000 1.019 7 R CA -0.803 55.397 56.100 0.166 0.000 0.894 7 R CB 1.405 31.744 30.300 0.064 0.000 1.228 7 R HN 1.455 nan 8.270 nan 0.000 0.460 8 Y N -1.143 119.171 120.300 0.023 0.000 2.624 8 Y HA 0.852 5.402 4.550 -0.000 0.000 0.334 8 Y C -0.619 175.238 175.900 -0.071 0.000 1.155 8 Y CA -0.271 57.826 58.100 -0.004 0.000 1.046 8 Y CB 1.431 39.896 38.460 0.010 0.000 1.316 8 Y HN 1.102 nan 8.280 nan 0.000 0.457 9 G N 1.655 110.234 108.800 -0.369 0.000 2.399 9 G HA2 0.409 4.369 3.960 -0.000 0.000 0.256 9 G HA3 0.409 4.369 3.960 -0.000 0.000 0.256 9 G C -2.167 172.621 174.900 -0.187 0.000 1.236 9 G CA -1.078 43.749 45.100 -0.455 0.000 0.914 9 G HN 0.611 nan 8.290 nan 0.000 0.482 10 K N 0.477 120.768 120.400 -0.181 0.000 2.345 10 K HA 0.651 4.971 4.320 -0.000 0.000 0.255 10 K C -1.530 175.022 176.600 -0.080 0.000 0.934 10 K CA -0.657 55.570 56.287 -0.099 0.000 0.801 10 K CB 1.855 34.297 32.500 -0.098 0.000 1.137 10 K HN 0.516 nan 8.250 nan 0.000 0.424 11 D N 1.632 122.006 120.400 -0.044 0.000 2.340 11 D HA 0.404 5.044 4.640 -0.000 0.000 0.243 11 D C -0.582 175.715 176.300 -0.005 0.000 0.988 11 D CA 0.118 54.102 54.000 -0.027 0.000 0.959 11 D CB 0.789 41.578 40.800 -0.019 0.000 1.226 11 D HN 0.624 nan 8.370 nan 0.000 0.509 12 N N 0.546 119.252 118.700 0.010 0.000 2.740 12 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 12 N C -0.919 174.619 175.510 0.045 0.000 1.062 12 N CA 0.360 53.430 53.050 0.032 0.000 0.704 12 N CB -1.300 37.204 38.487 0.028 0.000 0.968 12 N HN 0.142 nan 8.380 nan 0.000 0.547 13 V N 1.425 121.364 119.914 0.041 0.000 2.372 13 V HA 0.152 4.272 4.120 -0.000 0.000 0.261 13 V C 1.158 177.323 176.094 0.118 0.000 1.055 13 V CA -0.284 62.049 62.300 0.055 0.000 0.930 13 V CB 0.671 32.479 31.823 -0.026 0.000 1.031 13 V HN 0.081 nan 8.190 nan 0.000 0.479 14 R N 3.605 124.198 120.500 0.155 0.000 2.340 14 R HA 0.646 4.986 4.340 -0.000 0.000 0.300 14 R C -0.966 175.482 176.300 0.246 0.000 1.069 14 R CA -0.364 55.843 56.100 0.178 0.000 0.984 14 R CB 1.435 31.814 30.300 0.132 0.000 1.003 14 R HN 0.507 nan 8.270 nan 0.000 0.459 15 V N 3.631 123.691 119.914 0.243 0.000 2.760 15 V HA 0.299 4.419 4.120 -0.000 0.000 0.309 15 V C -1.299 174.954 176.094 0.265 0.000 1.077 15 V CA -1.014 61.445 62.300 0.264 0.000 0.910 15 V CB 1.714 33.670 31.823 0.221 0.000 1.008 15 V HN 0.684 nan 8.190 nan 0.000 0.424 16 Y N 3.743 124.095 120.300 0.086 0.000 2.446 16 Y HA 0.766 5.316 4.550 -0.000 0.000 0.345 16 Y C -0.521 175.399 175.900 0.033 0.000 0.984 16 Y CA -0.789 57.352 58.100 0.069 0.000 1.058 16 Y CB 1.835 40.317 38.460 0.036 0.000 1.220 16 Y HN 0.658 nan 8.280 nan 0.000 0.455 17 K N 5.371 125.551 120.400 -0.366 0.000 2.468 17 K HA 0.685 5.005 4.320 -0.000 0.000 0.252 17 K C -2.308 173.987 176.600 -0.508 0.000 0.932 17 K CA -0.932 55.191 56.287 -0.272 0.000 0.794 17 K CB 2.264 34.693 32.500 -0.118 0.000 1.241 17 K HN 0.614 nan 8.250 nan 0.000 0.428 18 V N 4.136 123.876 119.914 -0.289 0.000 2.628 18 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 18 V C -1.251 174.859 176.094 0.026 0.000 1.045 18 V CA -0.414 61.767 62.300 -0.200 0.000 0.905 18 V CB 1.571 33.353 31.823 -0.069 0.000 0.997 18 V HN 0.919 nan 8.190 nan 0.000 0.436 19 H N 6.047 125.106 119.070 -0.019 0.000 2.481 19 H HA 0.527 5.083 4.556 -0.000 0.000 0.333 19 H C -1.118 174.227 175.328 0.028 0.000 1.066 19 H CA -0.822 55.246 56.048 0.033 0.000 1.209 19 H CB 1.585 31.409 29.762 0.103 0.000 1.445 19 H HN 0.669 nan 8.280 nan 0.000 0.488 20 K N 4.160 124.248 120.400 -0.519 0.000 2.394 20 K HA 0.098 4.418 4.320 -0.000 0.000 0.260 20 K C -0.966 175.339 176.600 -0.491 0.000 0.967 20 K CA -0.901 55.158 56.287 -0.380 0.000 0.855 20 K CB 1.672 34.074 32.500 -0.163 0.000 1.101 20 K HN 0.485 nan 8.250 nan 0.000 0.433 21 D N 3.557 123.741 120.400 -0.360 0.000 2.352 21 D HA -0.021 4.619 4.640 -0.000 0.000 0.245 21 D C 0.990 177.239 176.300 -0.085 0.000 1.224 21 D CA -0.129 53.767 54.000 -0.174 0.000 0.879 21 D CB 0.836 41.617 40.800 -0.031 0.000 1.057 21 D HN 0.590 nan 8.370 nan 0.000 0.491 22 E N 3.176 123.338 120.200 -0.064 0.000 2.204 22 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 22 E C 0.920 177.508 176.600 -0.020 0.000 0.990 22 E CA 0.857 57.235 56.400 -0.038 0.000 0.821 22 E CB 0.022 29.706 29.700 -0.027 0.000 0.750 22 E HN 0.443 nan 8.360 nan 0.000 0.477 23 K N 1.208 121.602 120.400 -0.010 0.000 1.965 23 K HA -0.104 4.216 4.320 -0.000 0.000 0.214 23 K C 2.577 179.174 176.600 -0.004 0.000 1.042 23 K CA 2.016 58.302 56.287 -0.002 0.000 0.950 23 K CB -0.709 31.797 32.500 0.009 0.000 0.733 23 K HN 0.238 nan 8.250 nan 0.000 0.441 24 T N -2.240 112.314 114.554 -0.001 0.000 3.055 24 T HA 0.115 4.465 4.350 -0.000 0.000 0.265 24 T C 1.609 176.302 174.700 -0.011 0.000 1.111 24 T CA 0.709 62.806 62.100 -0.004 0.000 1.118 24 T CB -0.132 68.739 68.868 0.005 0.000 0.909 24 T HN 0.532 nan 8.240 nan 0.000 0.501 25 G N 0.665 109.457 108.800 -0.013 0.000 2.179 25 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 25 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 25 G C 0.134 175.038 174.900 0.006 0.000 0.977 25 G CA 0.051 45.146 45.100 -0.008 0.000 0.641 25 G HN 0.727 nan 8.290 nan 0.000 0.533 26 V N 1.478 121.393 119.914 0.002 0.000 2.637 26 V HA 0.380 4.500 4.120 -0.000 0.000 0.296 26 V C 0.657 176.777 176.094 0.043 0.000 1.046 26 V CA 0.349 62.663 62.300 0.024 0.000 1.066 26 V CB 1.429 33.270 31.823 0.031 0.000 0.968 26 V HN 0.480 nan 8.190 nan 0.000 0.483 27 Q N 2.434 122.302 119.800 0.114 0.000 2.345 27 Q HA 0.613 4.953 4.340 -0.000 0.000 0.268 27 Q C -0.890 175.262 176.000 0.254 0.000 1.054 27 Q CA -0.625 55.261 55.803 0.138 0.000 0.835 27 Q CB 2.455 31.297 28.738 0.172 0.000 1.339 27 Q HN 0.741 nan 8.270 nan 0.000 0.447 28 T N 1.067 115.699 114.554 0.131 0.000 2.881 28 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 28 T C -0.509 173.935 174.700 -0.428 0.000 1.000 28 T CA -0.668 61.413 62.100 -0.032 0.000 0.978 28 T CB 1.373 70.244 68.868 0.005 0.000 0.997 28 T HN 0.464 nan 8.240 nan 0.000 0.443 29 V N 1.070 120.461 119.914 -0.872 0.000 2.769 29 V HA 0.852 4.971 4.120 -0.000 0.000 0.312 29 V C -1.733 173.752 176.094 -1.015 0.000 1.058 29 V CA -0.932 60.793 62.300 -0.958 0.000 0.952 29 V CB 1.306 32.498 31.823 -1.053 0.000 1.019 29 V HN 0.812 nan 8.190 nan 0.000 0.445 30 Y N 0.804 120.863 120.300 -0.403 0.000 2.421 30 Y HA 0.726 5.276 4.550 -0.000 0.000 0.339 30 Y C -0.094 175.754 175.900 -0.087 0.000 0.996 30 Y CA -0.539 57.449 58.100 -0.187 0.000 1.046 30 Y CB 2.099 40.425 38.460 -0.223 0.000 1.226 30 Y HN 0.895 nan 8.280 nan 0.000 0.445 31 E N 5.192 125.542 120.200 0.250 0.000 2.272 31 E HA 0.746 5.096 4.350 -0.000 0.000 0.269 31 E C -1.250 175.526 176.600 0.294 0.000 0.877 31 E CA -0.827 55.771 56.400 0.330 0.000 0.755 31 E CB 1.498 31.523 29.700 0.541 0.000 1.192 31 E HN 0.734 nan 8.360 nan 0.000 0.422 32 M N 0.629 120.394 119.600 0.275 0.000 2.664 32 M HA 0.604 5.084 4.480 -0.000 0.000 0.279 32 M C -1.327 175.119 176.300 0.244 0.000 1.275 32 M CA -0.834 54.576 55.300 0.184 0.000 0.829 32 M CB 2.295 34.925 32.600 0.050 0.000 1.727 32 M HN 0.234 nan 8.290 nan 0.000 0.459 33 T N 1.420 116.071 114.554 0.162 0.000 2.841 33 T HA 0.671 5.020 4.350 -0.000 0.000 0.285 33 T C -0.904 173.845 174.700 0.081 0.000 0.991 33 T CA -0.512 61.689 62.100 0.168 0.000 0.966 33 T CB 1.888 70.891 68.868 0.225 0.000 0.962 33 T HN 0.500 nan 8.240 nan 0.000 0.438 34 V N 2.155 122.115 119.914 0.076 0.000 2.628 34 V HA 0.661 4.781 4.120 -0.000 0.000 0.306 34 V C -0.253 175.846 176.094 0.010 0.000 1.045 34 V CA -0.858 61.472 62.300 0.049 0.000 0.905 34 V CB 1.853 33.727 31.823 0.084 0.000 0.997 34 V HN 1.071 nan 8.190 nan 0.000 0.436 35 C N 4.998 124.289 119.300 -0.015 0.000 2.482 35 C HA 0.865 5.325 4.460 -0.000 0.000 0.317 35 C C -0.754 174.192 174.990 -0.073 0.000 1.197 35 C CA -0.142 58.849 59.018 -0.044 0.000 1.432 35 C CB 0.778 28.495 27.740 -0.038 0.000 2.062 35 C HN 0.733 nan 8.230 nan 0.000 0.471 36 V N 7.258 127.097 119.914 -0.126 0.000 2.483 36 V HA 0.535 4.655 4.120 -0.000 0.000 0.297 36 V C -0.506 175.428 176.094 -0.267 0.000 1.027 36 V CA -0.327 61.854 62.300 -0.198 0.000 0.855 36 V CB 1.612 33.267 31.823 -0.280 0.000 0.995 36 V HN 0.808 nan 8.190 nan 0.000 0.424 37 L N 5.686 126.779 121.223 -0.217 0.000 2.365 37 L HA 0.656 4.996 4.340 -0.000 0.000 0.273 37 L C -0.779 175.945 176.870 -0.244 0.000 1.000 37 L CA -0.527 54.174 54.840 -0.232 0.000 0.819 37 L CB 2.086 44.098 42.059 -0.078 0.000 1.284 37 L HN 0.400 nan 8.230 nan 0.000 0.418 38 L N 2.186 123.172 121.223 -0.395 0.000 2.334 38 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 38 L C -0.428 176.386 176.870 -0.094 0.000 1.020 38 L CA -0.687 53.959 54.840 -0.323 0.000 0.812 38 L CB 2.049 43.808 42.059 -0.500 0.000 1.264 38 L HN 0.601 nan 8.230 nan 0.000 0.439 39 E N 0.095 120.272 120.200 -0.039 0.000 2.343 39 E HA 0.781 5.131 4.350 -0.000 0.000 0.270 39 E C -0.474 176.127 176.600 0.002 0.000 0.895 39 E CA -0.691 55.743 56.400 0.056 0.000 0.767 39 E CB 2.879 32.648 29.700 0.116 0.000 1.248 39 E HN 0.776 nan 8.360 nan 0.000 0.440 40 G N 0.822 109.645 108.800 0.040 0.000 2.392 40 G HA2 0.025 3.985 3.960 -0.000 0.000 0.260 40 G HA3 0.025 3.985 3.960 -0.000 0.000 0.260 40 G C -1.313 173.635 174.900 0.079 0.000 1.226 40 G CA -0.867 44.216 45.100 -0.028 0.000 0.913 40 G HN 0.415 nan 8.290 nan 0.000 0.483 41 E N 1.195 121.434 120.200 0.066 0.000 1.972 41 E HA 0.297 4.647 4.350 -0.000 0.000 0.292 41 E C 0.835 177.543 176.600 0.180 0.000 1.193 41 E CA 0.015 56.510 56.400 0.157 0.000 1.228 41 E CB -0.227 29.590 29.700 0.195 0.000 1.167 41 E HN 0.477 nan 8.360 nan 0.000 0.479 42 I N -2.354 118.314 120.570 0.162 0.000 4.147 42 I HA 0.205 4.375 4.170 -0.000 0.000 0.329 42 I C 0.834 177.071 176.117 0.200 0.000 1.424 42 I CA -0.299 61.101 61.300 0.166 0.000 1.127 42 I CB 0.482 38.583 38.000 0.168 0.000 1.128 42 I HN -0.049 nan 8.210 nan 0.000 0.417 43 E N 2.170 122.476 120.200 0.177 0.000 2.130 43 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 43 E C 2.219 178.936 176.600 0.195 0.000 0.998 43 E CA 2.525 59.038 56.400 0.189 0.000 0.806 43 E CB -0.592 29.156 29.700 0.081 0.000 0.738 43 E HN 0.718 nan 8.360 nan 0.000 0.459 44 T N -1.717 112.901 114.554 0.106 0.000 3.007 44 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 44 T C 1.914 176.625 174.700 0.019 0.000 1.107 44 T CA 1.097 63.231 62.100 0.056 0.000 1.118 44 T CB -0.411 68.470 68.868 0.023 0.000 0.889 44 T HN 0.223 nan 8.240 nan 0.000 0.506 45 S N 0.424 116.112 115.700 -0.020 0.000 2.423 45 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 45 S C 1.706 176.175 174.600 -0.217 0.000 1.014 45 S CA 0.348 58.441 58.200 -0.178 0.000 0.965 45 S CB -0.832 62.160 63.200 -0.347 0.000 0.785 45 S HN 0.629 nan 8.310 nan 0.000 0.495 46 Y N 2.598 122.860 120.300 -0.063 0.000 2.269 46 Y HA 0.063 4.613 4.550 -0.000 0.000 0.294 46 Y C 3.268 179.148 175.900 -0.034 0.000 1.120 46 Y CA 1.240 59.311 58.100 -0.049 0.000 1.159 46 Y CB -0.764 37.674 38.460 -0.037 0.000 1.024 46 Y HN 0.524 nan 8.280 nan 0.000 0.532 47 T N -3.071 111.569 114.554 0.144 0.000 3.044 47 T HA 0.058 4.408 4.350 -0.000 0.000 0.255 47 T C 1.246 175.966 174.700 0.034 0.000 1.073 47 T CA 0.609 62.754 62.100 0.075 0.000 1.125 47 T CB 0.099 69.004 68.868 0.062 0.000 0.908 47 T HN -0.027 nan 8.240 nan 0.000 0.480 48 K N 0.854 121.265 120.400 0.018 0.000 2.469 48 K HA 0.627 4.947 4.320 -0.000 0.000 0.204 48 K C 0.843 177.431 176.600 -0.019 0.000 1.047 48 K CA 0.339 56.626 56.287 -0.000 0.000 1.072 48 K CB 0.734 33.234 32.500 0.000 0.000 0.863 48 K HN 0.429 nan 8.250 nan 0.000 0.530 49 A N 2.115 124.915 122.820 -0.034 0.000 2.822 49 A HA -0.206 4.114 4.320 -0.000 0.000 0.287 49 A C -0.110 177.436 177.584 -0.063 0.000 1.479 49 A CA 1.179 53.182 52.037 -0.058 0.000 0.779 49 A CB -2.003 16.971 19.000 -0.044 0.000 1.022 49 A HN 0.354 nan 8.150 nan 0.000 0.532 50 D N 0.009 120.371 120.400 -0.065 0.000 2.468 50 D HA 0.384 5.024 4.640 -0.000 0.000 0.218 50 D C 0.956 177.201 176.300 -0.091 0.000 1.155 50 D CA -0.416 53.546 54.000 -0.063 0.000 0.924 50 D CB 0.020 40.793 40.800 -0.044 0.000 1.029 50 D HN 0.268 nan 8.370 nan 0.000 0.515 51 N N 1.234 119.878 118.700 -0.094 0.000 2.550 51 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 51 N C 1.680 177.135 175.510 -0.092 0.000 1.110 51 N CA 0.347 53.329 53.050 -0.112 0.000 0.912 51 N CB 0.082 38.508 38.487 -0.101 0.000 0.968 51 N HN 0.470 nan 8.380 nan 0.000 0.448 52 S N -0.039 115.614 115.700 -0.077 0.000 2.442 52 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 52 S C 1.845 176.386 174.600 -0.099 0.000 1.007 52 S CA 1.083 59.238 58.200 -0.074 0.000 0.965 52 S CB -0.577 62.582 63.200 -0.068 0.000 0.773 52 S HN 0.174 nan 8.310 nan 0.000 0.504 53 V N -1.222 118.631 119.914 -0.102 0.000 3.623 53 V HA 0.458 4.578 4.120 -0.000 0.000 0.271 53 V C 0.650 176.783 176.094 0.065 0.000 1.248 53 V CA -0.195 62.052 62.300 -0.088 0.000 1.156 53 V CB -1.032 30.778 31.823 -0.021 0.000 0.870 53 V HN 0.474 nan 8.190 nan 0.000 0.453 54 I N 1.430 121.970 120.570 -0.049 0.000 2.312 54 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 54 I C -0.228 175.884 176.117 -0.008 0.000 1.031 54 I CA -0.530 60.714 61.300 -0.094 0.000 1.293 54 I CB 1.658 39.510 38.000 -0.247 0.000 1.403 54 I HN -0.071 nan 8.210 nan 0.000 0.484 55 V N 7.204 127.147 119.914 0.048 0.000 2.405 55 V HA 0.211 4.331 4.120 -0.000 0.000 0.264 55 V C 0.941 177.088 176.094 0.088 0.000 1.048 55 V CA -0.530 61.743 62.300 -0.044 0.000 0.966 55 V CB 0.753 32.401 31.823 -0.292 0.000 1.015 55 V HN 0.869 nan 8.190 nan 0.000 0.477 56 A N 4.379 127.232 122.820 0.055 0.000 2.561 56 A HA 0.208 4.528 4.320 -0.000 0.000 0.234 56 A C 1.734 179.369 177.584 0.084 0.000 1.055 56 A CA 0.579 52.658 52.037 0.070 0.000 0.756 56 A CB 0.115 19.138 19.000 0.038 0.000 0.986 56 A HN 1.111 nan 8.150 nan 0.000 0.505 57 T N -0.534 114.080 114.554 0.100 0.000 2.833 57 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 57 T C 1.232 175.938 174.700 0.009 0.000 1.054 57 T CA 1.976 64.096 62.100 0.033 0.000 1.135 57 T CB -0.450 68.442 68.868 0.040 0.000 0.869 57 T HN 0.732 nan 8.240 nan 0.000 0.466 58 D N 1.136 121.552 120.400 0.028 0.000 2.144 58 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 58 D C 2.196 178.520 176.300 0.040 0.000 0.984 58 D CA 1.270 55.288 54.000 0.031 0.000 0.834 58 D CB -0.256 40.568 40.800 0.039 0.000 0.955 58 D HN 0.443 nan 8.370 nan 0.000 0.465 59 S N -0.574 115.159 115.700 0.056 0.000 2.402 59 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 59 S C 2.029 176.696 174.600 0.112 0.000 1.021 59 S CA 0.448 58.701 58.200 0.089 0.000 0.974 59 S CB -0.164 63.101 63.200 0.108 0.000 0.800 59 S HN 0.344 nan 8.310 nan 0.000 0.484 60 I N 1.648 122.265 120.570 0.078 0.000 2.252 60 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 60 I C 2.548 178.679 176.117 0.023 0.000 1.102 60 I CA 1.165 62.524 61.300 0.097 0.000 1.385 60 I CB -0.267 37.652 38.000 -0.135 0.000 1.064 60 I HN 0.252 nan 8.210 nan 0.000 0.414 61 K N 1.150 121.513 120.400 -0.061 0.000 2.032 61 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 61 K C 1.941 178.355 176.600 -0.311 0.000 1.048 61 K CA 1.855 58.017 56.287 -0.207 0.000 0.927 61 K CB -0.088 32.327 32.500 -0.141 0.000 0.712 61 K HN 0.243 nan 8.250 nan 0.000 0.441 62 N N 0.321 118.979 118.700 -0.071 0.000 2.104 62 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 62 N C 1.697 177.218 175.510 0.017 0.000 1.024 62 N CA 1.914 54.993 53.050 0.049 0.000 0.853 62 N CB -0.781 37.765 38.487 0.097 0.000 1.008 62 N HN 0.272 nan 8.380 nan 0.000 0.424 63 T N 1.613 116.170 114.554 0.006 0.000 2.788 63 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 63 T C 2.095 176.750 174.700 -0.075 0.000 1.044 63 T CA 0.606 62.673 62.100 -0.055 0.000 1.139 63 T CB -0.134 68.717 68.868 -0.028 0.000 0.867 63 T HN 0.196 nan 8.240 nan 0.000 0.454 64 I N -0.053 120.478 120.570 -0.066 0.000 2.179 64 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 64 I C 2.174 178.335 176.117 0.073 0.000 1.088 64 I CA 1.432 62.715 61.300 -0.028 0.000 1.357 64 I CB -0.411 37.516 38.000 -0.122 0.000 1.051 64 I HN 0.208 nan 8.210 nan 0.000 0.409 65 Y N 0.707 121.057 120.300 0.084 0.000 2.181 65 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 65 Y C 2.420 178.344 175.900 0.041 0.000 1.146 65 Y CA 1.079 59.217 58.100 0.065 0.000 1.164 65 Y CB -0.969 37.520 38.460 0.050 0.000 0.982 65 Y HN 0.095 nan 8.280 nan 0.000 0.515 66 I N -0.656 120.020 120.570 0.176 0.000 2.179 66 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 66 I C 2.173 178.312 176.117 0.036 0.000 1.088 66 I CA 1.889 63.231 61.300 0.071 0.000 1.357 66 I CB -0.675 37.331 38.000 0.010 0.000 1.051 66 I HN 0.192 nan 8.210 nan 0.000 0.409 67 T N 0.680 115.242 114.554 0.014 0.000 2.746 67 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 67 T C 2.034 176.863 174.700 0.215 0.000 1.039 67 T CA 1.387 63.513 62.100 0.043 0.000 1.142 67 T CB -0.337 68.492 68.868 -0.064 0.000 0.866 67 T HN 0.480 nan 8.240 nan 0.000 0.444 68 A N 1.543 124.517 122.820 0.257 0.000 1.969 68 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 68 A C 2.188 179.780 177.584 0.014 0.000 1.169 68 A CA 1.874 53.953 52.037 0.070 0.000 0.635 68 A CB -0.451 18.544 19.000 -0.009 0.000 0.810 68 A HN 0.381 nan 8.150 nan 0.000 0.445 69 K N 0.225 120.657 120.400 0.053 0.000 2.097 69 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 69 K C 1.821 178.430 176.600 0.014 0.000 1.050 69 K CA 1.845 58.148 56.287 0.027 0.000 0.938 69 K CB -0.266 32.257 32.500 0.039 0.000 0.718 69 K HN 0.595 nan 8.250 nan 0.000 0.442 70 Q N -0.139 119.674 119.800 0.021 0.000 2.360 70 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 70 Q C -0.374 175.632 176.000 0.009 0.000 0.915 70 Q CA 0.047 55.856 55.803 0.010 0.000 0.943 70 Q CB 0.451 29.190 28.738 0.001 0.000 1.064 70 Q HN 0.245 nan 8.270 nan 0.000 0.511 71 N N 0.786 119.499 118.700 0.022 0.000 2.455 71 N HA 0.374 5.114 4.740 -0.000 0.000 0.278 71 N C -2.909 172.581 175.510 -0.034 0.000 1.291 71 N CA -1.550 51.514 53.050 0.023 0.000 0.780 71 N CB 1.931 40.476 38.487 0.097 0.000 1.520 71 N HN -0.196 nan 8.380 nan 0.000 0.486 72 P HA 0.052 nan 4.420 nan 0.000 0.271 72 P C 0.861 178.021 177.300 -0.233 0.000 1.218 72 P CA -0.284 62.715 63.100 -0.168 0.000 0.780 72 P CB 0.646 32.260 31.700 -0.143 0.000 0.901 73 V N -1.299 118.322 119.914 -0.487 0.000 3.621 73 V HA 0.234 4.354 4.120 -0.000 0.000 0.285 73 V C 0.534 176.323 176.094 -0.508 0.000 1.346 73 V CA 0.435 62.305 62.300 -0.715 0.000 1.104 73 V CB -0.366 30.913 31.823 -0.908 0.000 0.913 73 V HN 0.570 nan 8.190 nan 0.000 0.432 74 T N 1.973 116.260 114.554 -0.445 0.000 2.900 74 T HA 0.618 4.968 4.350 -0.000 0.000 0.295 74 T C -2.941 171.664 174.700 -0.158 0.000 1.044 74 T CA -1.500 60.411 62.100 -0.314 0.000 0.995 74 T CB 2.111 70.726 68.868 -0.421 0.000 1.072 74 T HN 0.302 nan 8.240 nan 0.000 0.473 75 P HA 0.274 nan 4.420 nan 0.000 0.272 75 P C -2.152 175.081 177.300 -0.112 0.000 1.230 75 P CA -1.341 61.718 63.100 -0.069 0.000 0.788 75 P CB 0.281 32.011 31.700 0.049 0.000 0.949 76 P HA -0.151 nan 4.420 nan 0.000 0.220 76 P C 1.075 178.289 177.300 -0.144 0.000 1.148 76 P CA 1.395 64.448 63.100 -0.078 0.000 0.803 76 P CB 0.193 31.839 31.700 -0.091 0.000 0.782 77 E N -0.172 119.832 120.200 -0.327 0.000 2.118 77 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 77 E C 1.985 178.294 176.600 -0.486 0.000 0.992 77 E CA 0.861 56.906 56.400 -0.591 0.000 0.804 77 E CB -1.027 27.817 29.700 -1.427 0.000 0.741 77 E HN 0.171 nan 8.360 nan 0.000 0.458 78 L N -0.425 120.587 121.223 -0.353 0.000 2.044 78 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 78 L C 1.987 178.800 176.870 -0.096 0.000 1.075 78 L CA 1.462 56.193 54.840 -0.182 0.000 0.747 78 L CB -0.581 41.434 42.059 -0.074 0.000 0.903 78 L HN 0.125 nan 8.230 nan 0.000 0.435 79 F N 0.732 120.573 119.950 -0.181 0.000 2.126 79 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 79 F C 2.162 177.892 175.800 -0.116 0.000 1.096 79 F CA 1.636 59.551 58.000 -0.142 0.000 1.255 79 F CB -1.019 37.893 39.000 -0.148 0.000 0.997 79 F HN 0.143 nan 8.300 nan 0.000 0.479 80 G N -0.945 107.707 108.800 -0.248 0.000 2.418 80 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 80 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 80 G C 1.829 176.579 174.900 -0.250 0.000 1.158 80 G CA 0.975 45.906 45.100 -0.282 0.000 0.771 80 G HN 0.434 nan 8.290 nan 0.000 0.545 81 S N 0.430 116.006 115.700 -0.207 0.000 2.368 81 S HA -0.021 4.448 4.470 -0.000 0.000 0.224 81 S C 2.276 176.788 174.600 -0.148 0.000 1.029 81 S CA 0.812 58.922 58.200 -0.150 0.000 0.988 81 S CB -0.187 62.927 63.200 -0.143 0.000 0.838 81 S HN 0.382 nan 8.310 nan 0.000 0.462 82 I N 0.939 121.396 120.570 -0.188 0.000 2.179 82 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 82 I C 2.277 178.275 176.117 -0.199 0.000 1.088 82 I CA 0.791 61.990 61.300 -0.168 0.000 1.357 82 I CB -0.293 37.619 38.000 -0.147 0.000 1.051 82 I HN 0.228 nan 8.210 nan 0.000 0.409 83 L N 1.059 122.071 121.223 -0.351 0.000 2.046 83 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 83 L C 2.308 179.168 176.870 -0.017 0.000 1.077 83 L CA 2.215 56.884 54.840 -0.285 0.000 0.747 83 L CB -1.254 40.514 42.059 -0.486 0.000 0.896 83 L HN 0.210 nan 8.230 nan 0.000 0.432 84 G N -2.401 106.382 108.800 -0.028 0.000 2.394 84 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 84 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 84 G C 1.451 176.391 174.900 0.066 0.000 1.165 84 G CA 1.000 46.139 45.100 0.064 0.000 0.784 84 G HN 0.405 nan 8.290 nan 0.000 0.535 85 T N 0.035 114.585 114.554 -0.007 0.000 2.788 85 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 85 T C 1.998 176.670 174.700 -0.045 0.000 1.044 85 T CA 1.611 63.698 62.100 -0.023 0.000 1.139 85 T CB -0.334 68.509 68.868 -0.042 0.000 0.867 85 T HN 0.597 nan 8.240 nan 0.000 0.454 86 H N 0.555 119.528 119.070 -0.163 0.000 2.289 86 H HA -0.124 4.432 4.556 -0.000 0.000 0.296 86 H C 1.796 176.959 175.328 -0.276 0.000 1.091 86 H CA 1.881 57.760 56.048 -0.281 0.000 1.274 86 H CB -0.566 28.923 29.762 -0.454 0.000 1.364 86 H HN 0.366 nan 8.280 nan 0.000 0.490 87 F N 0.459 120.390 119.950 -0.032 0.000 2.134 87 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 87 F C 2.584 178.356 175.800 -0.047 0.000 1.097 87 F CA 1.500 59.504 58.000 0.006 0.000 1.264 87 F CB -0.539 38.495 39.000 0.057 0.000 1.001 87 F HN 0.367 nan 8.300 nan 0.000 0.479 88 I N -2.168 118.451 120.570 0.081 0.000 2.546 88 I HA -0.099 4.071 4.170 -0.000 0.000 0.255 88 I C 1.828 177.926 176.117 -0.032 0.000 1.163 88 I CA 1.471 62.788 61.300 0.029 0.000 1.457 88 I CB -0.603 37.414 38.000 0.029 0.000 1.092 88 I HN 0.114 nan 8.210 nan 0.000 0.434 89 E N 1.433 121.565 120.200 -0.114 0.000 2.122 89 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 89 E C 1.941 178.395 176.600 -0.243 0.000 0.977 89 E CA 0.721 57.032 56.400 -0.150 0.000 0.820 89 E CB 0.054 29.659 29.700 -0.159 0.000 0.770 89 E HN 0.356 nan 8.360 nan 0.000 0.462 90 K N 0.353 120.490 120.400 -0.439 0.000 2.057 90 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 90 K C -0.165 176.037 176.600 -0.663 0.000 1.050 90 K CA 1.046 56.925 56.287 -0.680 0.000 0.935 90 K CB -0.002 31.809 32.500 -1.148 0.000 0.715 90 K HN -0.028 nan 8.250 nan 0.000 0.439 91 Y N 1.140 121.391 120.300 -0.081 0.000 2.334 91 Y HA 0.308 4.857 4.550 -0.000 0.000 0.336 91 Y C 0.702 176.605 175.900 0.006 0.000 0.960 91 Y CA -0.991 57.113 58.100 0.007 0.000 1.164 91 Y CB 1.314 39.766 38.460 -0.013 0.000 1.155 91 Y HN 0.016 nan 8.280 nan 0.000 0.478 92 N N 1.325 120.145 118.700 0.200 0.000 2.205 92 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 92 N C 1.503 177.100 175.510 0.145 0.000 1.015 92 N CA 1.501 54.646 53.050 0.158 0.000 0.862 92 N CB -0.109 38.462 38.487 0.141 0.000 0.986 92 N HN 0.776 nan 8.380 nan 0.000 0.429 93 H N -0.748 118.305 119.070 -0.029 0.000 2.539 93 H HA 0.183 4.739 4.556 -0.000 0.000 0.269 93 H C 0.152 175.194 175.328 -0.476 0.000 0.980 93 H CA -0.215 55.717 56.048 -0.193 0.000 1.152 93 H CB 0.114 29.844 29.762 -0.052 0.000 1.407 93 H HN -0.022 nan 8.280 nan 0.000 0.564 94 I N 3.028 123.202 120.570 -0.660 0.000 2.315 94 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 94 I C 0.490 176.370 176.117 -0.395 0.000 1.006 94 I CA -0.505 60.482 61.300 -0.522 0.000 1.265 94 I CB 1.121 38.953 38.000 -0.279 0.000 1.387 94 I HN 0.278 nan 8.210 nan 0.000 0.475 95 H N 4.468 123.517 119.070 -0.036 0.000 2.874 95 H HA 0.523 5.079 4.556 -0.000 0.000 0.264 95 H C 0.304 175.604 175.328 -0.047 0.000 1.007 95 H CA 0.031 56.067 56.048 -0.020 0.000 1.207 95 H CB 1.240 31.003 29.762 0.001 0.000 1.487 95 H HN 0.611 nan 8.280 nan 0.000 0.505 96 A N 0.674 123.488 122.820 -0.010 0.000 2.549 96 A HA 0.760 5.079 4.320 -0.000 0.000 0.297 96 A C -1.141 176.266 177.584 -0.294 0.000 1.061 96 A CA -0.156 51.792 52.037 -0.148 0.000 0.690 96 A CB 1.555 20.475 19.000 -0.134 0.000 1.287 96 A HN 0.205 nan 8.150 nan 0.000 0.402 97 A N 1.775 124.349 122.820 -0.409 0.000 2.393 97 A HA 0.783 5.103 4.320 -0.000 0.000 0.306 97 A C -1.218 176.034 177.584 -0.552 0.000 1.050 97 A CA -0.533 51.272 52.037 -0.386 0.000 0.724 97 A CB 0.960 19.885 19.000 -0.125 0.000 1.248 97 A HN 0.836 nan 8.150 nan 0.000 0.424 98 H N 1.620 120.623 119.070 -0.111 0.000 2.646 98 H HA 0.486 5.042 4.556 -0.000 0.000 0.328 98 H C -1.209 174.055 175.328 -0.107 0.000 0.998 98 H CA -0.392 55.601 56.048 -0.091 0.000 1.225 98 H CB 1.603 31.311 29.762 -0.089 0.000 1.457 98 H HN 0.345 nan 8.280 nan 0.000 0.505 99 V N 3.869 123.781 119.914 -0.003 0.000 2.448 99 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 99 V C 0.124 176.198 176.094 -0.034 0.000 1.025 99 V CA -0.846 61.428 62.300 -0.043 0.000 0.859 99 V CB 1.900 33.676 31.823 -0.078 0.000 0.988 99 V HN 0.655 nan 8.190 nan 0.000 0.431 100 N N 4.106 122.785 118.700 -0.035 0.000 2.342 100 N HA 0.711 5.451 4.740 -0.000 0.000 0.293 100 N C -1.315 174.177 175.510 -0.029 0.000 1.026 100 N CA -0.424 52.603 53.050 -0.037 0.000 0.857 100 N CB 1.395 39.859 38.487 -0.038 0.000 1.256 100 N HN 0.640 nan 8.380 nan 0.000 0.484 101 I N 2.706 123.254 120.570 -0.037 0.000 2.498 101 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 101 I C -0.868 175.205 176.117 -0.073 0.000 1.032 101 I CA -1.120 60.165 61.300 -0.025 0.000 1.073 101 I CB 2.106 40.112 38.000 0.009 0.000 1.251 101 I HN 0.172 nan 8.210 nan 0.000 0.426 102 V N 4.923 124.775 119.914 -0.104 0.000 2.384 102 V HA 0.312 4.432 4.120 -0.000 0.000 0.287 102 V C -0.343 175.542 176.094 -0.349 0.000 1.020 102 V CA -0.533 61.640 62.300 -0.212 0.000 0.850 102 V CB 1.543 33.234 31.823 -0.220 0.000 0.987 102 V HN 0.801 nan 8.190 nan 0.000 0.436 103 C N 5.328 124.434 119.300 -0.322 0.000 2.307 103 C HA 0.521 4.981 4.460 -0.000 0.000 0.340 103 C C 0.305 175.049 174.990 -0.409 0.000 1.275 103 C CA -0.773 58.066 59.018 -0.298 0.000 1.811 103 C CB -0.509 27.121 27.740 -0.182 0.000 2.372 103 C HN 0.783 nan 8.230 nan 0.000 0.531 104 H N 1.658 120.677 119.070 -0.084 0.000 2.472 104 H HA 0.356 4.912 4.556 -0.000 0.000 0.335 104 H C 0.065 175.255 175.328 -0.231 0.000 1.136 104 H CA -0.185 55.758 56.048 -0.176 0.000 1.264 104 H CB 0.923 30.541 29.762 -0.240 0.000 1.486 104 H HN 0.530 nan 8.280 nan 0.000 0.517 105 R N 1.612 122.020 120.500 -0.153 0.000 2.298 105 R HA 0.096 4.436 4.340 -0.000 0.000 0.310 105 R C -0.667 175.480 176.300 -0.254 0.000 1.068 105 R CA 0.124 56.147 56.100 -0.128 0.000 0.957 105 R CB 0.649 30.922 30.300 -0.045 0.000 1.003 105 R HN 0.548 nan 8.270 nan 0.000 0.454 106 W N 2.150 123.465 121.300 0.025 0.000 2.517 106 W HA 0.203 4.863 4.660 -0.000 0.000 0.301 106 W C -0.535 176.059 176.519 0.125 0.000 1.002 106 W CA -0.679 56.684 57.345 0.031 0.000 1.415 106 W CB 2.090 31.448 29.460 -0.169 0.000 1.275 106 W HN 0.379 nan 8.180 nan 0.000 0.413 107 T N 3.321 118.144 114.554 0.448 0.000 2.799 107 T HA 0.260 4.610 4.350 -0.000 0.000 0.286 107 T C 0.235 175.166 174.700 0.384 0.000 0.973 107 T CA -0.643 61.662 62.100 0.342 0.000 1.035 107 T CB 0.950 69.947 68.868 0.214 0.000 0.932 107 T HN 0.261 nan 8.240 nan 0.000 0.469 108 R N 3.522 124.209 120.500 0.312 0.000 2.522 108 R HA 0.153 4.493 4.340 -0.000 0.000 0.284 108 R C 0.194 176.493 176.300 -0.002 0.000 1.032 108 R CA 0.011 56.146 56.100 0.058 0.000 1.049 108 R CB 0.255 30.576 30.300 0.034 0.000 0.956 108 R HN 0.619 nan 8.270 nan 0.000 0.422 109 M N 2.956 122.490 119.600 -0.110 0.000 2.243 109 M HA 0.038 4.518 4.480 -0.000 0.000 0.341 109 M C -0.439 175.842 176.300 -0.031 0.000 1.130 109 M CA 0.412 55.679 55.300 -0.055 0.000 1.162 109 M CB 0.853 33.382 32.600 -0.117 0.000 1.497 109 M HN 0.479 nan 8.290 nan 0.000 0.456 110 D N 3.693 124.089 120.400 -0.006 0.000 2.349 110 D HA 0.377 5.017 4.640 -0.000 0.000 0.232 110 D C -0.748 175.552 176.300 -0.001 0.000 1.071 110 D CA -0.131 53.870 54.000 0.002 0.000 0.832 110 D CB 1.248 42.054 40.800 0.011 0.000 1.086 110 D HN 0.257 nan 8.370 nan 0.000 0.504 111 I N 2.321 122.896 120.570 0.008 0.000 2.362 111 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 111 I C 0.228 176.351 176.117 0.009 0.000 0.994 111 I CA -0.420 60.884 61.300 0.007 0.000 1.158 111 I CB 1.288 39.305 38.000 0.028 0.000 1.315 111 I HN 0.329 nan 8.210 nan 0.000 0.451 112 D N 4.912 125.315 120.400 0.004 0.000 2.800 112 D HA -0.162 4.478 4.640 -0.000 0.000 0.232 112 D C 1.060 177.361 176.300 0.002 0.000 1.137 112 D CA 1.439 55.441 54.000 0.003 0.000 0.718 112 D CB -1.075 39.726 40.800 0.002 0.000 1.084 112 D HN 1.133 nan 8.370 nan 0.000 0.432 113 G N 0.349 109.151 108.800 0.003 0.000 2.246 113 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.273 113 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.273 113 G C 0.090 174.991 174.900 0.001 0.000 1.055 113 G CA 0.978 46.080 45.100 0.004 0.000 0.851 113 G HN 0.683 nan 8.290 nan 0.000 0.500 114 K N -0.443 119.956 120.400 -0.001 0.000 2.572 114 K HA 0.458 4.778 4.320 -0.000 0.000 0.263 114 K C -3.152 173.439 176.600 -0.015 0.000 0.932 114 K CA -1.927 54.354 56.287 -0.009 0.000 0.838 114 K CB 2.059 34.548 32.500 -0.018 0.000 1.366 114 K HN -0.096 nan 8.250 nan 0.000 0.425 115 P HA -0.039 nan 4.420 nan 0.000 0.262 115 P C -0.955 176.298 177.300 -0.079 0.000 1.199 115 P CA 0.177 63.255 63.100 -0.035 0.000 0.763 115 P CB 0.128 31.811 31.700 -0.028 0.000 0.790 116 H N 6.711 125.674 119.070 -0.179 0.000 2.582 116 H HA 0.109 4.665 4.556 -0.000 0.000 0.345 116 H C -1.307 173.837 175.328 -0.307 0.000 1.104 116 H CA -1.742 54.151 56.048 -0.257 0.000 1.390 116 H CB 1.187 30.762 29.762 -0.311 0.000 1.461 116 H HN 0.284 nan 8.280 nan 0.000 0.551 117 P HA -0.102 nan 4.420 nan 0.000 0.220 117 P C 0.366 177.601 177.300 -0.108 0.000 1.148 117 P CA 1.507 64.423 63.100 -0.308 0.000 0.803 117 P CB 0.288 31.805 31.700 -0.304 0.000 0.782 118 H N -3.863 115.208 119.070 0.002 0.000 3.043 118 H HA 0.481 5.037 4.556 -0.000 0.000 0.244 118 H C -0.840 174.393 175.328 -0.159 0.000 1.199 118 H CA -0.392 55.658 56.048 0.003 0.000 0.956 118 H CB -0.030 29.795 29.762 0.105 0.000 2.305 118 H HN -0.183 nan 8.280 nan 0.000 0.665 119 S N 1.053 116.450 115.700 -0.504 0.000 2.521 119 S HA 0.648 5.118 4.470 -0.000 0.000 0.295 119 S C -1.063 173.045 174.600 -0.819 0.000 1.098 119 S CA -0.464 57.435 58.200 -0.500 0.000 0.999 119 S CB 1.529 64.413 63.200 -0.525 0.000 1.034 119 S HN 0.265 nan 8.310 nan 0.000 0.483 120 F N 1.283 121.219 119.950 -0.024 0.000 2.613 120 F HA 0.676 5.203 4.527 -0.000 0.000 0.314 120 F C -0.332 175.585 175.800 0.196 0.000 1.075 120 F CA -0.955 57.091 58.000 0.077 0.000 0.945 120 F CB 1.348 40.379 39.000 0.051 0.000 1.310 120 F HN 0.426 nan 8.300 nan 0.000 0.467 121 I N 1.313 122.179 120.570 0.493 0.000 2.647 121 I HA 0.523 4.693 4.170 -0.000 0.000 0.295 121 I C -0.851 175.504 176.117 0.396 0.000 1.078 121 I CA -1.046 60.499 61.300 0.410 0.000 1.048 121 I CB 1.819 39.943 38.000 0.206 0.000 1.239 121 I HN 0.666 nan 8.210 nan 0.000 0.421 122 R N 5.413 126.054 120.500 0.234 0.000 2.419 122 R HA 0.137 4.477 4.340 -0.000 0.000 0.305 122 R C 0.563 176.868 176.300 0.007 0.000 1.242 122 R CA -0.168 55.891 56.100 -0.069 0.000 1.105 122 R CB -0.007 30.096 30.300 -0.329 0.000 1.116 122 R HN 0.678 nan 8.270 nan 0.000 0.523 123 D N 0.731 121.160 120.400 0.049 0.000 2.371 123 D HA -0.046 4.594 4.640 -0.000 0.000 0.221 123 D C -0.241 176.079 176.300 0.033 0.000 0.986 123 D CA 0.243 54.277 54.000 0.056 0.000 0.899 123 D CB 0.307 41.156 40.800 0.082 0.000 0.902 123 D HN 0.287 nan 8.370 nan 0.000 0.530 124 S N -1.166 114.539 115.700 0.009 0.000 2.578 124 S HA 0.199 4.669 4.470 -0.000 0.000 0.272 124 S C -0.754 173.838 174.600 -0.014 0.000 1.145 124 S CA -0.533 57.671 58.200 0.007 0.000 0.835 124 S CB 1.680 64.899 63.200 0.032 0.000 1.104 124 S HN -0.179 nan 8.310 nan 0.000 0.458 125 E N 1.606 121.801 120.200 -0.007 0.000 2.476 125 E HA 0.158 4.508 4.350 -0.000 0.000 0.191 125 E C 0.421 177.028 176.600 0.011 0.000 1.064 125 E CA 0.063 56.459 56.400 -0.007 0.000 0.866 125 E CB -0.002 29.695 29.700 -0.005 0.000 0.952 125 E HN 0.659 nan 8.360 nan 0.000 0.492 126 E N 1.255 121.469 120.200 0.023 0.000 2.413 126 E HA -0.022 4.328 4.350 -0.000 0.000 0.263 126 E C -0.332 176.295 176.600 0.046 0.000 1.015 126 E CA 0.172 56.600 56.400 0.047 0.000 0.916 126 E CB 0.500 30.248 29.700 0.080 0.000 0.947 126 E HN -0.270 nan 8.360 nan 0.000 0.440 127 K N 3.016 123.443 120.400 0.045 0.000 2.340 127 K HA 0.391 4.711 4.320 -0.000 0.000 0.244 127 K C -0.643 175.994 176.600 0.062 0.000 0.973 127 K CA -0.839 55.444 56.287 -0.005 0.000 0.828 127 K CB 1.771 34.233 32.500 -0.062 0.000 1.226 127 K HN 0.528 nan 8.250 nan 0.000 0.437 128 R N 1.690 122.184 120.500 -0.011 0.000 2.437 128 R HA 0.371 4.711 4.340 -0.000 0.000 0.310 128 R C -0.986 175.260 176.300 -0.090 0.000 0.955 128 R CA -0.281 55.819 56.100 0.001 0.000 0.851 128 R CB 0.657 30.824 30.300 -0.222 0.000 1.161 128 R HN 0.696 nan 8.270 nan 0.000 0.446 129 N N 1.375 120.028 118.700 -0.078 0.000 2.381 129 N HA 0.594 5.334 4.740 -0.000 0.000 0.294 129 N C -1.785 173.646 175.510 -0.133 0.000 1.216 129 N CA -0.851 52.130 53.050 -0.114 0.000 0.803 129 N CB 2.703 41.124 38.487 -0.110 0.000 1.372 129 N HN 0.198 nan 8.380 nan 0.000 0.500 130 V N 0.452 120.295 119.914 -0.118 0.000 2.971 130 V HA 0.475 4.595 4.120 -0.000 0.000 0.309 130 V C -1.666 174.372 176.094 -0.093 0.000 1.130 130 V CA -0.457 61.771 62.300 -0.119 0.000 0.964 130 V CB 2.165 33.916 31.823 -0.121 0.000 1.029 130 V HN 0.695 nan 8.190 nan 0.000 0.427 131 Q N 3.565 123.316 119.800 -0.081 0.000 2.325 131 Q HA 0.696 5.036 4.340 -0.000 0.000 0.270 131 Q C -1.834 174.150 176.000 -0.026 0.000 1.020 131 Q CA -0.313 55.460 55.803 -0.050 0.000 0.785 131 Q CB 1.980 30.688 28.738 -0.050 0.000 1.259 131 Q HN 0.561 nan 8.270 nan 0.000 0.452 132 V N 4.343 124.245 119.914 -0.020 0.000 2.444 132 V HA 0.495 4.615 4.120 -0.000 0.000 0.294 132 V C -0.901 175.204 176.094 0.017 0.000 1.022 132 V CA -0.796 61.497 62.300 -0.011 0.000 0.850 132 V CB 1.959 33.747 31.823 -0.060 0.000 0.992 132 V HN 0.773 nan 8.190 nan 0.000 0.426 133 D N 3.743 124.170 120.400 0.045 0.000 2.381 133 D HA 0.429 5.069 4.640 -0.000 0.000 0.235 133 D C -0.738 175.551 176.300 -0.017 0.000 1.068 133 D CA -0.146 53.885 54.000 0.052 0.000 0.832 133 D CB 2.572 43.471 40.800 0.164 0.000 1.101 133 D HN 0.255 nan 8.370 nan 0.000 0.515 134 V N 2.916 122.771 119.914 -0.099 0.000 2.328 134 V HA 0.279 4.399 4.120 -0.000 0.000 0.278 134 V C 0.127 176.172 176.094 -0.083 0.000 1.021 134 V CA -0.670 61.594 62.300 -0.060 0.000 0.838 134 V CB 1.700 33.491 31.823 -0.052 0.000 0.999 134 V HN 0.252 nan 8.190 nan 0.000 0.447 135 V N 4.059 123.956 119.914 -0.028 0.000 2.444 135 V HA 0.337 4.456 4.120 -0.000 0.000 0.294 135 V C 0.287 176.389 176.094 0.013 0.000 1.022 135 V CA -0.825 61.468 62.300 -0.011 0.000 0.850 135 V CB 1.746 33.577 31.823 0.013 0.000 0.992 135 V HN 0.933 nan 8.190 nan 0.000 0.426 136 E N 3.069 123.288 120.200 0.031 0.000 2.558 136 E HA 0.232 4.582 4.350 -0.000 0.000 0.255 136 E C 1.345 177.951 176.600 0.010 0.000 0.968 136 E CA 1.264 57.684 56.400 0.034 0.000 0.939 136 E CB 0.270 30.016 29.700 0.077 0.000 0.921 136 E HN 1.100 nan 8.360 nan 0.000 0.477 137 G N 4.254 113.060 108.800 0.010 0.000 2.179 137 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 137 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 137 G C 0.643 175.549 174.900 0.010 0.000 0.977 137 G CA 0.708 45.810 45.100 0.004 0.000 0.641 137 G HN 0.612 nan 8.290 nan 0.000 0.533 138 K N -0.037 120.372 120.400 0.016 0.000 2.447 138 K HA 0.495 4.815 4.320 -0.000 0.000 0.205 138 K C 1.367 177.987 176.600 0.033 0.000 1.059 138 K CA 0.360 56.660 56.287 0.021 0.000 1.065 138 K CB 1.295 33.806 32.500 0.019 0.000 0.885 138 K HN 1.392 nan 8.250 nan 0.000 0.545 139 G N 2.028 110.852 108.800 0.040 0.000 2.542 139 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.235 139 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.235 139 G C -0.699 174.242 174.900 0.069 0.000 1.286 139 G CA -0.672 44.466 45.100 0.064 0.000 0.904 139 G HN 0.115 nan 8.290 nan 0.000 0.577 140 I N 1.119 121.757 120.570 0.113 0.000 2.478 140 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 140 I C -1.322 174.879 176.117 0.141 0.000 1.042 140 I CA -0.691 60.684 61.300 0.126 0.000 1.067 140 I CB 2.082 40.182 38.000 0.166 0.000 1.233 140 I HN 0.320 nan 8.210 nan 0.000 0.431 141 D N 7.694 128.149 120.400 0.093 0.000 2.303 141 D HA 0.566 5.206 4.640 -0.000 0.000 0.236 141 D C -0.460 175.903 176.300 0.105 0.000 1.068 141 D CA -0.077 53.970 54.000 0.079 0.000 0.830 141 D CB 2.574 43.405 40.800 0.052 0.000 1.109 141 D HN 0.302 nan 8.370 nan 0.000 0.496 142 I N 1.928 122.596 120.570 0.164 0.000 2.436 142 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 142 I C 0.042 176.304 176.117 0.242 0.000 1.010 142 I CA -0.716 60.695 61.300 0.186 0.000 1.098 142 I CB 1.748 39.874 38.000 0.210 0.000 1.266 142 I HN -0.107 nan 8.210 nan 0.000 0.434 143 K N 4.409 124.861 120.400 0.086 0.000 2.358 143 K HA 0.570 4.890 4.320 -0.000 0.000 0.260 143 K C -0.896 175.616 176.600 -0.147 0.000 0.956 143 K CA -0.465 55.806 56.287 -0.027 0.000 0.834 143 K CB 2.201 34.653 32.500 -0.080 0.000 1.102 143 K HN 0.490 nan 8.250 nan 0.000 0.431 144 S N 0.947 116.420 115.700 -0.378 0.000 2.593 144 S HA 0.605 5.075 4.470 -0.000 0.000 0.297 144 S C -0.720 173.197 174.600 -1.138 0.000 1.112 144 S CA -0.770 57.068 58.200 -0.604 0.000 1.043 144 S CB 1.538 64.431 63.200 -0.512 0.000 1.054 144 S HN 0.711 nan 8.310 nan 0.000 0.516 145 S N 0.808 116.041 115.700 -0.778 0.000 2.596 145 S HA 0.767 5.237 4.470 -0.000 0.000 0.270 145 S C -1.558 172.965 174.600 -0.129 0.000 1.155 145 S CA -1.052 56.763 58.200 -0.642 0.000 0.827 145 S CB 0.665 63.654 63.200 -0.352 0.000 1.130 145 S HN 0.658 nan 8.310 nan 0.000 0.467 146 L N -0.496 120.781 121.223 0.089 0.000 2.354 146 L HA 1.030 5.370 4.340 -0.000 0.000 0.269 146 L C -0.390 176.534 176.870 0.091 0.000 1.005 146 L CA -0.566 54.410 54.840 0.227 0.000 0.819 146 L CB 1.741 44.028 42.059 0.381 0.000 1.311 146 L HN 1.082 nan 8.230 nan 0.000 0.423 147 S N -0.487 115.257 115.700 0.073 0.000 2.570 147 S HA 0.798 5.268 4.470 -0.000 0.000 0.270 147 S C 0.371 174.988 174.600 0.029 0.000 1.149 147 S CA -0.222 57.995 58.200 0.028 0.000 0.837 147 S CB 1.179 64.376 63.200 -0.005 0.000 1.124 147 S HN 2.311 nan 8.310 nan 0.000 0.465 148 G N -0.144 108.662 108.800 0.011 0.000 2.147 148 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 148 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 148 G C -0.334 174.568 174.900 0.004 0.000 1.005 148 G CA 0.275 45.378 45.100 0.005 0.000 0.713 148 G HN 1.462 nan 8.290 nan 0.000 0.515 149 L N 2.009 123.231 121.223 -0.002 0.000 2.270 149 L HA 0.712 5.052 4.340 -0.000 0.000 0.286 149 L C 0.246 177.074 176.870 -0.070 0.000 1.059 149 L CA -0.331 54.495 54.840 -0.022 0.000 0.839 149 L CB 0.852 42.901 42.059 -0.016 0.000 1.221 149 L HN 0.065 nan 8.230 nan 0.000 0.431 150 T N 5.606 120.118 114.554 -0.069 0.000 2.749 150 T HA 0.656 5.006 4.350 -0.000 0.000 0.287 150 T C -0.300 174.321 174.700 -0.132 0.000 0.970 150 T CA -0.276 61.770 62.100 -0.089 0.000 0.980 150 T CB 1.033 69.875 68.868 -0.043 0.000 0.924 150 T HN 0.555 nan 8.240 nan 0.000 0.456 151 V N 2.179 121.958 119.914 -0.224 0.000 3.130 151 V HA 0.917 5.037 4.120 -0.000 0.000 0.310 151 V C -1.140 174.842 176.094 -0.187 0.000 1.158 151 V CA -1.215 60.909 62.300 -0.292 0.000 1.029 151 V CB 2.140 33.547 31.823 -0.695 0.000 1.057 151 V HN 0.817 nan 8.190 nan 0.000 0.436 152 L N 1.835 123.055 121.223 -0.006 0.000 2.472 152 L HA 0.749 5.088 4.340 -0.000 0.000 0.260 152 L C -1.020 175.989 176.870 0.231 0.000 0.963 152 L CA -0.533 54.368 54.840 0.101 0.000 0.829 152 L CB 2.124 44.137 42.059 -0.078 0.000 1.348 152 L HN 1.062 nan 8.230 nan 0.000 0.408 153 K N 1.257 121.766 120.400 0.183 0.000 2.324 153 K HA 0.491 4.811 4.320 -0.000 0.000 0.253 153 K C -0.155 176.382 176.600 -0.106 0.000 0.932 153 K CA -0.240 56.044 56.287 -0.005 0.000 0.799 153 K CB 1.951 34.328 32.500 -0.205 0.000 1.154 153 K HN 0.546 nan 8.250 nan 0.000 0.425 154 S N 0.844 116.479 115.700 -0.108 0.000 2.558 154 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 154 S C 0.615 175.152 174.600 -0.104 0.000 0.975 154 S CA 0.283 58.395 58.200 -0.146 0.000 0.912 154 S CB 0.011 63.141 63.200 -0.117 0.000 0.776 154 S HN 0.788 nan 8.310 nan 0.000 0.526 155 T N 0.421 114.929 114.554 -0.076 0.000 2.661 155 T HA 0.448 4.798 4.350 -0.000 0.000 0.305 155 T C -1.497 173.174 174.700 -0.049 0.000 1.441 155 T CA -0.399 61.681 62.100 -0.034 0.000 0.999 155 T CB 0.469 69.337 68.868 -0.000 0.000 1.650 155 T HN 0.033 nan 8.240 nan 0.000 0.489 156 N N 0.221 118.915 118.700 -0.010 0.000 2.783 156 N HA -0.115 4.625 4.740 -0.000 0.000 0.247 156 N C -1.157 174.322 175.510 -0.051 0.000 1.089 156 N CA 1.410 54.446 53.050 -0.022 0.000 0.690 156 N CB -1.183 37.272 38.487 -0.054 0.000 0.991 156 N HN 0.696 nan 8.380 nan 0.000 0.552 157 S N -0.451 115.243 115.700 -0.010 0.000 2.575 157 S HA 0.649 5.119 4.470 -0.000 0.000 0.278 157 S C -1.139 173.503 174.600 0.069 0.000 1.139 157 S CA -0.628 57.566 58.200 -0.010 0.000 0.954 157 S CB 1.307 64.476 63.200 -0.051 0.000 1.054 157 S HN 0.197 nan 8.310 nan 0.000 0.483 158 Q N 2.120 121.970 119.800 0.083 0.000 2.484 158 Q HA 0.638 4.978 4.340 -0.000 0.000 0.285 158 Q C -1.864 174.216 176.000 0.133 0.000 1.097 158 Q CA -0.874 54.999 55.803 0.118 0.000 0.802 158 Q CB 2.438 31.269 28.738 0.156 0.000 1.444 158 Q HN 0.632 nan 8.270 nan 0.000 0.429 159 F N 2.990 122.880 119.950 -0.100 0.000 3.361 159 F HA 0.391 4.918 4.527 0.000 0.000 0.390 159 F C -1.950 173.852 175.800 0.004 0.000 1.251 159 F CA -0.444 57.490 58.000 -0.109 0.000 1.260 159 F CB 0.829 39.804 39.000 -0.041 0.000 1.847 159 F HN 0.608 nan 8.300 nan 0.000 0.673 160 W N 2.783 123.755 121.300 -0.548 0.000 3.047 160 W HA 0.644 5.303 4.660 -0.001 0.000 0.341 160 W C 0.367 176.555 176.519 -0.551 0.000 1.225 160 W CA -1.389 55.566 57.345 -0.651 0.000 1.150 160 W CB 1.162 30.007 29.460 -1.025 0.000 1.470 160 W HN 1.078 nan 8.180 nan 0.000 0.578 161 G N 0.932 109.589 108.800 -0.238 0.000 2.136 161 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 161 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 161 G C -0.376 174.328 174.900 -0.327 0.000 0.989 161 G CA 0.291 45.273 45.100 -0.196 0.000 0.682 161 G HN 0.852 nan 8.290 nan 0.000 0.522 162 F N -0.954 118.798 119.950 -0.331 0.000 2.378 162 F HA 0.745 5.272 4.527 0.000 0.000 0.319 162 F C 0.899 176.644 175.800 -0.091 0.000 1.155 162 F CA -1.893 55.958 58.000 -0.250 0.000 1.157 162 F CB 0.547 39.358 39.000 -0.315 0.000 1.252 162 F HN 0.107 nan 8.300 nan 0.000 0.550 163 L N 2.449 123.781 121.223 0.181 0.000 2.540 163 L HA 0.190 4.530 4.340 -0.000 0.000 0.276 163 L C -0.311 176.665 176.870 0.176 0.000 1.212 163 L CA 0.303 55.218 54.840 0.124 0.000 0.893 163 L CB 0.146 42.278 42.059 0.122 0.000 1.138 163 L HN 0.694 nan 8.230 nan 0.000 0.491 164 R N 4.226 124.772 120.500 0.078 0.000 2.439 164 R HA 0.412 4.752 4.340 -0.000 0.000 0.310 164 R C -1.292 175.058 176.300 0.085 0.000 0.955 164 R CA -0.763 55.391 56.100 0.089 0.000 0.853 164 R CB 1.542 31.842 30.300 0.001 0.000 1.171 164 R HN 0.745 nan 8.270 nan 0.000 0.449 165 D N 0.440 120.910 120.400 0.116 0.000 2.867 165 D HA -0.036 4.604 4.640 -0.000 0.000 0.308 165 D C 0.618 176.956 176.300 0.063 0.000 1.202 165 D CA -0.670 53.390 54.000 0.101 0.000 1.035 165 D CB 0.159 41.049 40.800 0.149 0.000 1.427 165 D HN 0.373 nan 8.370 nan 0.000 0.570 166 E N -0.505 119.690 120.200 -0.007 0.000 2.472 166 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 166 E C 0.416 176.830 176.600 -0.310 0.000 1.046 166 E CA 0.861 57.159 56.400 -0.170 0.000 0.871 166 E CB -0.487 29.058 29.700 -0.259 0.000 0.806 166 E HN 0.563 nan 8.360 nan 0.000 0.533 167 Y N 1.200 121.524 120.300 0.040 0.000 2.458 167 Y HA 0.197 4.747 4.550 -0.000 0.000 0.256 167 Y C 0.584 176.514 175.900 0.051 0.000 1.159 167 Y CA 0.160 58.283 58.100 0.040 0.000 1.261 167 Y CB 0.771 39.253 38.460 0.037 0.000 1.119 167 Y HN -0.146 nan 8.280 nan 0.000 0.524 168 T N 0.011 114.662 114.554 0.161 0.000 2.767 168 T HA 0.241 4.591 4.350 -0.000 0.000 0.288 168 T C 1.077 175.848 174.700 0.118 0.000 0.963 168 T CA -0.011 62.187 62.100 0.163 0.000 1.019 168 T CB 1.324 70.314 68.868 0.203 0.000 0.923 168 T HN 0.344 nan 8.240 nan 0.000 0.468 169 T N 0.211 114.831 114.554 0.110 0.000 2.958 169 T HA 0.221 4.570 4.350 -0.000 0.000 0.256 169 T C 0.534 175.292 174.700 0.096 0.000 0.983 169 T CA -0.455 61.692 62.100 0.078 0.000 0.924 169 T CB -0.107 68.784 68.868 0.040 0.000 1.136 169 T HN 0.319 nan 8.240 nan 0.000 0.506 170 L N 2.983 124.285 121.223 0.132 0.000 2.499 170 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 170 L C -0.065 176.974 176.870 0.282 0.000 1.195 170 L CA 0.085 55.010 54.840 0.141 0.000 0.882 170 L CB 0.212 42.303 42.059 0.053 0.000 1.133 170 L HN 0.079 nan 8.230 nan 0.000 0.483 171 K N 4.420 124.947 120.400 0.211 0.000 2.144 171 K HA 0.263 4.583 4.320 -0.000 0.000 0.270 171 K C -0.297 176.492 176.600 0.314 0.000 1.005 171 K CA -0.584 55.837 56.287 0.224 0.000 0.932 171 K CB 0.781 33.370 32.500 0.148 0.000 1.021 171 K HN 0.628 nan 8.250 nan 0.000 0.462 172 E N 0.863 121.195 120.200 0.220 0.000 2.398 172 E HA 0.024 4.374 4.350 -0.000 0.000 0.263 172 E C -0.270 176.357 176.600 0.045 0.000 1.046 172 E CA 0.351 56.803 56.400 0.086 0.000 0.908 172 E CB 1.100 30.703 29.700 -0.161 0.000 0.963 172 E HN 0.335 nan 8.360 nan 0.000 0.431 173 T N 1.420 115.907 114.554 -0.112 0.000 2.916 173 T HA 0.279 4.629 4.350 -0.000 0.000 0.305 173 T C -0.827 173.798 174.700 -0.124 0.000 1.119 173 T CA -0.640 61.487 62.100 0.045 0.000 1.008 173 T CB 0.650 69.638 68.868 0.199 0.000 1.129 173 T HN 0.559 nan 8.240 nan 0.000 0.480 174 W N 1.885 123.313 121.300 0.214 0.000 2.862 174 W HA 0.304 4.964 4.660 -0.000 0.000 0.376 174 W C -0.017 176.600 176.519 0.164 0.000 1.028 174 W CA -0.321 57.148 57.345 0.207 0.000 1.757 174 W CB 0.678 30.177 29.460 0.065 0.000 1.128 174 W HN 0.584 nan 8.180 nan 0.000 0.566 175 D N 0.951 121.532 120.400 0.302 0.000 2.419 175 D HA 0.168 4.808 4.640 -0.000 0.000 0.219 175 D C -0.554 175.858 176.300 0.186 0.000 1.349 175 D CA -0.008 54.119 54.000 0.213 0.000 0.964 175 D CB 0.999 41.920 40.800 0.202 0.000 1.463 175 D HN 0.051 nan 8.370 nan 0.000 0.573 176 R N 2.018 122.598 120.500 0.132 0.000 2.831 176 R HA 0.696 5.036 4.340 -0.000 0.000 0.266 176 R C -0.719 175.590 176.300 0.014 0.000 1.051 176 R CA -0.953 55.218 56.100 0.118 0.000 0.943 176 R CB 0.898 31.290 30.300 0.154 0.000 1.228 176 R HN 0.154 nan 8.270 nan 0.000 0.467 177 I N 1.267 121.808 120.570 -0.050 0.000 2.472 177 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 177 I C -0.636 175.441 176.117 -0.066 0.000 1.016 177 I CA -0.890 60.310 61.300 -0.165 0.000 1.348 177 I CB 1.449 39.214 38.000 -0.392 0.000 1.417 177 I HN 0.401 nan 8.210 nan 0.000 0.521 178 L N 6.076 127.259 121.223 -0.068 0.000 2.381 178 L HA 0.621 4.960 4.340 -0.000 0.000 0.274 178 L C -0.685 176.248 176.870 0.106 0.000 0.988 178 L CA 0.220 55.074 54.840 0.023 0.000 0.824 178 L CB 1.697 43.752 42.059 -0.007 0.000 1.263 178 L HN 0.559 nan 8.230 nan 0.000 0.410 179 S N 3.045 118.802 115.700 0.095 0.000 2.540 179 S HA 0.880 5.350 4.470 -0.000 0.000 0.275 179 S C -0.961 173.663 174.600 0.040 0.000 1.123 179 S CA -0.119 58.128 58.200 0.079 0.000 0.907 179 S CB 1.517 64.749 63.200 0.054 0.000 1.081 179 S HN 0.958 nan 8.310 nan 0.000 0.476 180 T N 1.816 116.349 114.554 -0.035 0.000 2.769 180 T HA 0.485 4.835 4.350 -0.000 0.000 0.306 180 T C -2.430 172.215 174.700 -0.091 0.000 1.400 180 T CA -0.605 61.461 62.100 -0.057 0.000 1.007 180 T CB 1.479 70.324 68.868 -0.039 0.000 1.392 180 T HN 0.575 nan 8.240 nan 0.000 0.500 181 D N 2.148 122.512 120.400 -0.060 0.000 2.414 181 D HA 0.443 5.083 4.640 -0.000 0.000 0.232 181 D C -0.189 176.093 176.300 -0.030 0.000 1.070 181 D CA -0.137 53.832 54.000 -0.052 0.000 0.839 181 D CB 1.787 42.568 40.800 -0.033 0.000 1.079 181 D HN 0.326 nan 8.370 nan 0.000 0.521 182 V N 2.516 122.412 119.914 -0.030 0.000 2.530 182 V HA 0.119 4.239 4.120 -0.000 0.000 0.282 182 V C 0.400 176.517 176.094 0.038 0.000 1.048 182 V CA -0.071 62.249 62.300 0.033 0.000 0.997 182 V CB 1.378 33.229 31.823 0.046 0.000 0.987 182 V HN 0.444 nan 8.190 nan 0.000 0.477 183 D N 3.826 124.256 120.400 0.050 0.000 2.471 183 D HA 0.625 5.264 4.640 -0.000 0.000 0.245 183 D C -0.596 175.663 176.300 -0.069 0.000 1.116 183 D CA -0.181 53.819 54.000 -0.000 0.000 0.853 183 D CB 1.850 42.646 40.800 -0.007 0.000 1.123 183 D HN 0.692 nan 8.370 nan 0.000 0.540 184 A N 2.929 125.666 122.820 -0.138 0.000 2.356 184 A HA 0.710 5.030 4.320 -0.000 0.000 0.310 184 A C -0.499 176.984 177.584 -0.169 0.000 1.075 184 A CA -0.551 51.258 52.037 -0.380 0.000 0.746 184 A CB 1.570 20.281 19.000 -0.481 0.000 1.221 184 A HN 0.389 nan 8.150 nan 0.000 0.443 185 T N 2.279 116.717 114.554 -0.193 0.000 2.848 185 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 185 T C -1.065 173.597 174.700 -0.064 0.000 0.995 185 T CA -0.072 61.882 62.100 -0.244 0.000 0.970 185 T CB 0.628 69.371 68.868 -0.208 0.000 0.976 185 T HN 0.746 nan 8.240 nan 0.000 0.441 186 W N 2.225 123.431 121.300 -0.157 0.000 2.532 186 W HA 0.746 5.406 4.660 -0.000 0.000 0.321 186 W C -0.446 175.921 176.519 -0.253 0.000 1.037 186 W CA -1.184 56.016 57.345 -0.241 0.000 1.220 186 W CB 0.758 30.022 29.460 -0.326 0.000 1.361 186 W HN 0.532 nan 8.180 nan 0.000 0.468 187 Q N 2.954 122.680 119.800 -0.123 0.000 2.290 187 Q HA 0.368 4.708 4.340 -0.000 0.000 0.259 187 Q C -1.047 174.873 176.000 -0.133 0.000 0.941 187 Q CA -0.486 55.255 55.803 -0.103 0.000 0.912 187 Q CB 1.087 29.795 28.738 -0.050 0.000 1.244 187 Q HN 0.639 nan 8.270 nan 0.000 0.441 188 W N 3.023 124.347 121.300 0.040 0.000 2.215 188 W HA 0.275 4.935 4.660 0.000 0.000 0.342 188 W C 0.407 176.806 176.519 -0.199 0.000 1.237 188 W CA -0.397 56.944 57.345 -0.007 0.000 1.283 188 W CB 0.567 30.087 29.460 0.100 0.000 1.131 188 W HN 0.488 nan 8.180 nan 0.000 0.606 189 K N 2.897 123.276 120.400 -0.036 0.000 2.469 189 K HA -0.125 4.195 4.320 -0.000 0.000 0.274 189 K C 0.556 176.880 176.600 -0.459 0.000 0.983 189 K CA -0.310 55.865 56.287 -0.188 0.000 0.974 189 K CB 0.301 32.713 32.500 -0.147 0.000 0.913 189 K HN 0.572 nan 8.250 nan 0.000 0.493 190 N N 2.960 121.497 118.700 -0.272 0.000 2.412 190 N HA -0.055 4.685 4.740 -0.000 0.000 0.254 190 N C -1.200 174.130 175.510 -0.300 0.000 1.232 190 N CA 0.309 53.219 53.050 -0.233 0.000 0.880 190 N CB 0.224 38.668 38.487 -0.072 0.000 1.076 190 N HN 0.233 nan 8.380 nan 0.000 0.458 191 F N 0.707 120.714 119.950 0.095 0.000 2.450 191 F HA 0.193 4.720 4.527 -0.000 0.000 0.332 191 F C 1.780 177.618 175.800 0.063 0.000 1.093 191 F CA -0.858 57.197 58.000 0.092 0.000 1.003 191 F CB 1.671 40.730 39.000 0.099 0.000 1.151 191 F HN 0.529 nan 8.300 nan 0.000 0.474 192 S N 0.288 116.143 115.700 0.258 0.000 2.453 192 S HA 0.421 4.891 4.470 -0.000 0.000 0.231 192 S C 0.792 175.460 174.600 0.114 0.000 1.005 192 S CA 0.563 58.848 58.200 0.142 0.000 0.949 192 S CB -0.352 62.912 63.200 0.108 0.000 0.774 192 S HN 1.056 nan 8.310 nan 0.000 0.510 193 G N -0.395 108.481 108.800 0.126 0.000 2.321 193 G HA2 0.379 4.339 3.960 -0.000 0.000 0.296 193 G HA3 0.379 4.339 3.960 -0.000 0.000 0.296 193 G C -0.090 174.827 174.900 0.028 0.000 1.287 193 G CA -0.364 44.774 45.100 0.064 0.000 0.846 193 G HN 0.130 nan 8.290 nan 0.000 0.508 194 L N 0.109 121.327 121.223 -0.008 0.000 2.042 194 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 194 L C 3.069 179.904 176.870 -0.058 0.000 1.076 194 L CA 2.359 57.173 54.840 -0.043 0.000 0.749 194 L CB -0.145 41.886 42.059 -0.046 0.000 0.893 194 L HN 0.827 nan 8.230 nan 0.000 0.432 195 Q N -0.094 119.682 119.800 -0.040 0.000 2.096 195 Q HA -0.311 4.029 4.340 -0.000 0.000 0.204 195 Q C 2.051 178.004 176.000 -0.079 0.000 0.982 195 Q CA 2.169 57.940 55.803 -0.053 0.000 0.850 195 Q CB -0.060 28.658 28.738 -0.034 0.000 0.901 195 Q HN 0.498 nan 8.270 nan 0.000 0.422 196 E N -0.804 119.367 120.200 -0.048 0.000 2.106 196 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 196 E C 1.967 178.443 176.600 -0.207 0.000 0.984 196 E CA 1.155 57.524 56.400 -0.052 0.000 0.806 196 E CB 0.182 29.961 29.700 0.132 0.000 0.750 196 E HN 0.261 nan 8.360 nan 0.000 0.458 197 V N 1.113 120.857 119.914 -0.284 0.000 2.343 197 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 197 V C 2.391 178.370 176.094 -0.193 0.000 1.051 197 V CA 1.903 63.952 62.300 -0.417 0.000 1.036 197 V CB -0.496 31.146 31.823 -0.302 0.000 0.654 197 V HN 0.253 nan 8.190 nan 0.000 0.451 198 R N 0.669 121.082 120.500 -0.144 0.000 2.120 198 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 198 R C 2.557 178.764 176.300 -0.156 0.000 1.123 198 R CA 1.663 57.699 56.100 -0.107 0.000 0.975 198 R CB -0.516 29.730 30.300 -0.089 0.000 0.866 198 R HN 0.700 nan 8.270 nan 0.000 0.446 199 S N -0.017 115.538 115.700 -0.242 0.000 2.447 199 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 199 S C 1.245 175.570 174.600 -0.458 0.000 1.006 199 S CA 0.814 58.806 58.200 -0.347 0.000 0.957 199 S CB -0.119 62.826 63.200 -0.425 0.000 0.773 199 S HN 0.397 nan 8.310 nan 0.000 0.507 200 H N 0.128 119.034 119.070 -0.274 0.000 2.542 200 H HA 0.395 4.951 4.556 -0.000 0.000 0.283 200 H C 1.736 176.694 175.328 -0.616 0.000 1.059 200 H CA 0.066 55.862 56.048 -0.419 0.000 1.162 200 H CB 0.170 29.611 29.762 -0.535 0.000 1.539 200 H HN 0.247 nan 8.280 nan 0.000 0.543 201 V N 2.088 121.854 119.914 -0.247 0.000 2.313 201 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 201 V C -0.447 175.569 176.094 -0.129 0.000 1.070 201 V CA 2.154 64.395 62.300 -0.099 0.000 1.057 201 V CB -1.038 30.797 31.823 0.020 0.000 0.653 201 V HN 0.358 nan 8.190 nan 0.000 0.450 202 P HA -0.109 nan 4.420 nan 0.000 0.220 202 P C 1.428 178.695 177.300 -0.055 0.000 1.148 202 P CA 1.169 64.240 63.100 -0.049 0.000 0.803 202 P CB -0.076 31.605 31.700 -0.033 0.000 0.782 203 K N -1.761 118.521 120.400 -0.198 0.000 2.288 203 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 203 K C 1.598 178.213 176.600 0.026 0.000 1.048 203 K CA 0.959 57.183 56.287 -0.105 0.000 0.956 203 K CB -0.440 31.973 32.500 -0.145 0.000 0.746 203 K HN 0.134 nan 8.250 nan 0.000 0.461 204 F N 2.073 122.098 119.950 0.126 0.000 2.084 204 F HA -0.161 4.366 4.527 -0.000 0.000 0.296 204 F C 2.007 178.014 175.800 0.345 0.000 1.111 204 F CA 1.205 59.338 58.000 0.220 0.000 1.224 204 F CB -0.693 38.322 39.000 0.025 0.000 0.991 204 F HN -0.017 nan 8.300 nan 0.000 0.471 205 D N 0.007 120.646 120.400 0.400 0.000 2.144 205 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 205 D C 2.313 178.858 176.300 0.408 0.000 0.978 205 D CA 1.337 55.561 54.000 0.374 0.000 0.833 205 D CB -0.581 40.360 40.800 0.236 0.000 0.961 205 D HN 0.216 nan 8.370 nan 0.000 0.470 206 A N 0.166 123.155 122.820 0.282 0.000 1.930 206 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 206 A C 2.333 180.020 177.584 0.171 0.000 1.175 206 A CA 1.865 54.021 52.037 0.198 0.000 0.627 206 A CB -0.721 18.354 19.000 0.125 0.000 0.815 206 A HN 0.203 nan 8.150 nan 0.000 0.443 207 T N -1.791 112.911 114.554 0.246 0.000 2.857 207 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 207 T C 1.473 176.129 174.700 -0.075 0.000 1.048 207 T CA 1.245 63.392 62.100 0.078 0.000 1.139 207 T CB -0.320 68.691 68.868 0.239 0.000 0.874 207 T HN 0.760 nan 8.240 nan 0.000 0.455 208 W N 2.408 123.784 121.300 0.126 0.000 2.335 208 W HA -0.093 4.568 4.660 0.000 0.000 0.311 208 W C 2.483 178.999 176.519 -0.004 0.000 1.213 208 W CA 1.250 58.694 57.345 0.166 0.000 1.274 208 W CB -0.552 29.151 29.460 0.405 0.000 1.148 208 W HN 0.216 nan 8.180 nan 0.000 0.498 209 A N -0.192 122.638 122.820 0.018 0.000 1.902 209 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 209 A C 1.920 179.308 177.584 -0.325 0.000 1.181 209 A CA 2.424 54.290 52.037 -0.285 0.000 0.623 209 A CB -1.366 17.668 19.000 0.057 0.000 0.818 209 A HN 0.340 nan 8.150 nan 0.000 0.443 210 T N 0.061 114.473 114.554 -0.236 0.000 2.777 210 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 210 T C 2.248 176.745 174.700 -0.339 0.000 1.040 210 T CA 1.420 63.374 62.100 -0.243 0.000 1.141 210 T CB -0.411 68.338 68.868 -0.199 0.000 0.868 210 T HN 0.589 nan 8.240 nan 0.000 0.444 211 A N 1.671 124.179 122.820 -0.520 0.000 1.883 211 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 211 A C 2.289 179.650 177.584 -0.373 0.000 1.186 211 A CA 1.851 53.552 52.037 -0.560 0.000 0.624 211 A CB -0.584 17.742 19.000 -1.123 0.000 0.822 211 A HN 0.404 nan 8.150 nan 0.000 0.444 212 R N -0.363 119.846 120.500 -0.485 0.000 2.073 212 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 212 R C 2.305 178.455 176.300 -0.250 0.000 1.134 212 R CA 1.772 57.633 56.100 -0.397 0.000 0.952 212 R CB -0.296 29.597 30.300 -0.679 0.000 0.850 212 R HN 0.752 nan 8.270 nan 0.000 0.433 213 E N -0.188 119.861 120.200 -0.252 0.000 2.077 213 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 213 E C 1.811 178.349 176.600 -0.103 0.000 0.989 213 E CA 1.475 57.783 56.400 -0.152 0.000 0.800 213 E CB 0.094 29.712 29.700 -0.137 0.000 0.746 213 E HN 0.219 nan 8.360 nan 0.000 0.452 214 V N 0.914 120.759 119.914 -0.116 0.000 2.427 214 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 214 V C 2.369 178.442 176.094 -0.035 0.000 1.051 214 V CA 2.101 64.355 62.300 -0.076 0.000 1.048 214 V CB -0.607 31.161 31.823 -0.092 0.000 0.666 214 V HN 0.393 nan 8.190 nan 0.000 0.456 215 T N 0.444 114.984 114.554 -0.023 0.000 2.708 215 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 215 T C 1.871 176.592 174.700 0.035 0.000 1.037 215 T CA 1.630 63.751 62.100 0.034 0.000 1.146 215 T CB -0.274 68.636 68.868 0.071 0.000 0.865 215 T HN 0.293 nan 8.240 nan 0.000 0.435 216 L N 0.592 121.814 121.223 -0.002 0.000 2.027 216 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 216 L C 2.699 179.616 176.870 0.077 0.000 1.074 216 L CA 1.387 56.242 54.840 0.026 0.000 0.745 216 L CB -0.466 41.582 42.059 -0.018 0.000 0.898 216 L HN 0.214 nan 8.230 nan 0.000 0.433 217 K N -0.242 120.175 120.400 0.029 0.000 2.057 217 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 217 K C 1.995 178.613 176.600 0.030 0.000 1.049 217 K CA 1.832 58.133 56.287 0.023 0.000 0.931 217 K CB -0.027 32.469 32.500 -0.007 0.000 0.714 217 K HN 0.177 nan 8.250 nan 0.000 0.440 218 T N 0.690 115.261 114.554 0.028 0.000 2.777 218 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 218 T C 1.371 176.093 174.700 0.037 0.000 1.040 218 T CA 1.322 63.429 62.100 0.013 0.000 1.141 218 T CB -0.361 68.499 68.868 -0.012 0.000 0.868 218 T HN 0.298 nan 8.240 nan 0.000 0.444 219 F N 2.219 122.134 119.950 -0.057 0.000 2.102 219 F HA 0.006 4.533 4.527 0.000 0.000 0.298 219 F C 2.438 178.214 175.800 -0.040 0.000 1.105 219 F CA 1.105 59.073 58.000 -0.053 0.000 1.239 219 F CB -0.551 38.420 39.000 -0.049 0.000 0.991 219 F HN 0.135 nan 8.300 nan 0.000 0.474 220 A N -0.281 122.593 122.820 0.090 0.000 1.930 220 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 220 A C 2.085 179.619 177.584 -0.083 0.000 1.175 220 A CA 1.823 53.856 52.037 -0.007 0.000 0.627 220 A CB -0.661 18.385 19.000 0.076 0.000 0.815 220 A HN 0.568 nan 8.150 nan 0.000 0.443 221 E N -0.588 119.579 120.200 -0.055 0.000 2.276 221 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 221 E C -0.257 176.305 176.600 -0.064 0.000 0.983 221 E CA -0.099 56.271 56.400 -0.050 0.000 0.861 221 E CB 0.092 29.778 29.700 -0.024 0.000 0.817 221 E HN 0.495 nan 8.360 nan 0.000 0.485 222 D N 1.445 121.793 120.400 -0.087 0.000 2.417 222 D HA -0.045 4.595 4.640 -0.000 0.000 0.250 222 D C -0.263 175.983 176.300 -0.091 0.000 1.166 222 D CA 0.118 54.071 54.000 -0.078 0.000 0.881 222 D CB 0.408 41.159 40.800 -0.081 0.000 1.164 222 D HN -0.126 nan 8.370 nan 0.000 0.467 223 N N 2.993 121.666 118.700 -0.045 0.000 2.663 223 N HA -0.033 4.707 4.740 -0.000 0.000 0.250 223 N C -0.902 174.596 175.510 -0.020 0.000 1.129 223 N CA -0.074 52.961 53.050 -0.025 0.000 0.995 223 N CB 0.135 38.633 38.487 0.020 0.000 1.324 223 N HN 0.214 nan 8.380 nan 0.000 0.512 224 S N 2.353 118.018 115.700 -0.058 0.000 2.525 224 S HA 0.227 4.697 4.470 -0.000 0.000 0.285 224 S C 1.268 175.854 174.600 -0.023 0.000 1.283 224 S CA -0.211 57.956 58.200 -0.055 0.000 1.072 224 S CB 0.563 63.702 63.200 -0.102 0.000 0.867 224 S HN 0.561 nan 8.310 nan 0.000 0.492 225 A N 4.114 126.911 122.820 -0.038 0.000 2.132 225 A HA 0.411 4.731 4.320 -0.000 0.000 0.213 225 A C 0.801 178.371 177.584 -0.023 0.000 1.154 225 A CA 0.671 52.654 52.037 -0.089 0.000 0.753 225 A CB -0.342 18.576 19.000 -0.136 0.000 0.826 225 A HN 1.566 nan 8.150 nan 0.000 0.469 226 S N -3.912 111.799 115.700 0.019 0.000 2.686 226 S HA 0.236 4.706 4.470 -0.000 0.000 0.273 226 S C 0.326 174.916 174.600 -0.017 0.000 1.060 226 S CA -0.014 58.226 58.200 0.067 0.000 0.845 226 S CB 0.396 63.689 63.200 0.156 0.000 1.086 226 S HN 0.301 nan 8.310 nan 0.000 0.461 227 V N 1.634 121.510 119.914 -0.064 0.000 2.343 227 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 227 V C 2.745 178.822 176.094 -0.029 0.000 1.051 227 V CA 2.536 64.807 62.300 -0.048 0.000 1.036 227 V CB -1.245 30.537 31.823 -0.069 0.000 0.654 227 V HN 0.877 nan 8.190 nan 0.000 0.451 228 Q N 0.347 120.136 119.800 -0.018 0.000 2.077 228 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 228 Q C 2.344 178.354 176.000 0.017 0.000 0.989 228 Q CA 2.313 58.119 55.803 0.004 0.000 0.853 228 Q CB -0.704 28.040 28.738 0.009 0.000 0.907 228 Q HN 0.664 nan 8.270 nan 0.000 0.418 229 A N -0.458 122.364 122.820 0.003 0.000 1.930 229 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 229 A C 2.237 179.838 177.584 0.028 0.000 1.175 229 A CA 1.801 53.843 52.037 0.009 0.000 0.627 229 A CB -0.793 18.193 19.000 -0.023 0.000 0.815 229 A HN 0.378 nan 8.150 nan 0.000 0.443 230 T N 0.810 115.357 114.554 -0.011 0.000 2.777 230 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 230 T C 2.016 176.666 174.700 -0.083 0.000 1.040 230 T CA 1.749 63.828 62.100 -0.036 0.000 1.141 230 T CB -0.390 68.451 68.868 -0.045 0.000 0.868 230 T HN 0.724 nan 8.240 nan 0.000 0.444 231 M N -0.185 119.347 119.600 -0.113 0.000 2.229 231 M HA -0.022 4.457 4.480 -0.000 0.000 0.264 231 M C 2.237 178.400 176.300 -0.229 0.000 1.063 231 M CA 1.628 56.750 55.300 -0.296 0.000 1.114 231 M CB -0.839 31.607 32.600 -0.258 0.000 1.387 231 M HN 0.193 nan 8.290 nan 0.000 0.420 232 Y N 1.868 122.083 120.300 -0.141 0.000 2.224 232 Y HA -0.123 4.427 4.550 -0.000 0.000 0.289 232 Y C 2.097 177.952 175.900 -0.075 0.000 1.146 232 Y CA 1.873 59.926 58.100 -0.079 0.000 1.182 232 Y CB -0.157 38.276 38.460 -0.046 0.000 0.983 232 Y HN 0.227 nan 8.280 nan 0.000 0.524 233 K N -0.405 119.986 120.400 -0.015 0.000 2.097 233 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 233 K C 2.035 178.546 176.600 -0.149 0.000 1.049 233 K CA 1.948 58.197 56.287 -0.065 0.000 0.933 233 K CB -0.222 32.273 32.500 -0.009 0.000 0.717 233 K HN 0.421 nan 8.250 nan 0.000 0.442 234 M N 0.209 119.695 119.600 -0.191 0.000 2.099 234 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 234 M C 2.479 178.723 176.300 -0.094 0.000 1.067 234 M CA 1.644 56.845 55.300 -0.165 0.000 1.124 234 M CB -0.357 32.047 32.600 -0.326 0.000 1.353 234 M HN 0.181 nan 8.290 nan 0.000 0.410 235 A N 0.008 122.759 122.820 -0.114 0.000 1.933 235 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 235 A C 1.990 179.466 177.584 -0.180 0.000 1.175 235 A CA 1.664 53.687 52.037 -0.023 0.000 0.628 235 A CB -0.730 18.264 19.000 -0.011 0.000 0.814 235 A HN 0.510 nan 8.150 nan 0.000 0.444 236 E N -0.470 119.527 120.200 -0.338 0.000 2.058 236 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 236 E C 2.321 178.825 176.600 -0.160 0.000 0.997 236 E CA 1.677 57.900 56.400 -0.295 0.000 0.801 236 E CB -0.165 29.349 29.700 -0.309 0.000 0.746 236 E HN 0.770 nan 8.360 nan 0.000 0.450 237 Q N 0.089 119.808 119.800 -0.134 0.000 2.079 237 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 237 Q C 2.295 178.228 176.000 -0.111 0.000 0.974 237 Q CA 1.051 56.793 55.803 -0.101 0.000 0.840 237 Q CB -0.069 28.618 28.738 -0.085 0.000 0.898 237 Q HN 0.328 nan 8.270 nan 0.000 0.430 238 I N 0.604 121.101 120.570 -0.122 0.000 2.226 238 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 238 I C 2.120 178.140 176.117 -0.162 0.000 1.100 238 I CA 1.115 62.315 61.300 -0.166 0.000 1.374 238 I CB -0.235 37.651 38.000 -0.190 0.000 1.057 238 I HN 0.205 nan 8.210 nan 0.000 0.413 239 L N 0.419 121.563 121.223 -0.133 0.000 2.131 239 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 239 L C 2.698 179.511 176.870 -0.095 0.000 1.092 239 L CA 1.193 55.964 54.840 -0.116 0.000 0.759 239 L CB -0.577 41.423 42.059 -0.098 0.000 0.903 239 L HN 0.266 nan 8.230 nan 0.000 0.435 240 A N -0.381 122.386 122.820 -0.088 0.000 2.016 240 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 240 A C 2.221 179.767 177.584 -0.062 0.000 1.162 240 A CA 0.765 52.764 52.037 -0.065 0.000 0.662 240 A CB -0.201 18.765 19.000 -0.057 0.000 0.812 240 A HN 0.308 nan 8.150 nan 0.000 0.450 241 R N -1.334 119.116 120.500 -0.083 0.000 2.280 241 R HA 0.083 4.423 4.340 -0.000 0.000 0.195 241 R C 0.106 176.363 176.300 -0.072 0.000 0.935 241 R CA 0.458 56.512 56.100 -0.076 0.000 1.033 241 R CB 0.126 30.370 30.300 -0.093 0.000 0.964 241 R HN 0.488 nan 8.270 nan 0.000 0.489 242 Q N 0.400 120.146 119.800 -0.091 0.000 2.374 242 Q HA 0.122 4.462 4.340 -0.000 0.000 0.250 242 Q C -0.172 175.786 176.000 -0.071 0.000 0.918 242 Q CA -0.174 55.583 55.803 -0.077 0.000 0.778 242 Q CB 1.710 30.367 28.738 -0.135 0.000 1.328 242 Q HN -0.252 nan 8.270 nan 0.000 0.445 243 Q N 2.624 122.412 119.800 -0.021 0.000 2.224 243 Q HA 0.098 4.438 4.340 -0.000 0.000 0.203 243 Q C 0.698 176.696 176.000 -0.002 0.000 0.970 243 Q CA 1.314 57.110 55.803 -0.011 0.000 0.865 243 Q CB 0.147 28.892 28.738 0.011 0.000 0.922 243 Q HN 0.833 nan 8.270 nan 0.000 0.445 244 L N 0.004 121.250 121.223 0.038 0.000 2.610 244 L HA 0.051 4.391 4.340 -0.000 0.000 0.232 244 L C -0.065 176.827 176.870 0.037 0.000 1.149 244 L CA -0.319 54.586 54.840 0.107 0.000 0.872 244 L CB 0.097 42.315 42.059 0.266 0.000 0.992 244 L HN 0.088 nan 8.230 nan 0.000 0.447 245 I N 0.086 120.563 120.570 -0.154 0.000 2.365 245 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 245 I C 1.266 177.305 176.117 -0.129 0.000 1.004 245 I CA 0.236 61.378 61.300 -0.263 0.000 1.311 245 I CB 1.354 39.150 38.000 -0.341 0.000 1.401 245 I HN 0.155 nan 8.210 nan 0.000 0.491 246 E N 2.899 123.038 120.200 -0.102 0.000 2.127 246 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 246 E C 0.090 176.659 176.600 -0.051 0.000 0.964 246 E CA 0.768 57.131 56.400 -0.060 0.000 0.832 246 E CB 0.495 30.169 29.700 -0.044 0.000 0.790 246 E HN 0.790 nan 8.360 nan 0.000 0.465 247 T N -1.987 112.534 114.554 -0.055 0.000 2.883 247 T HA 0.572 4.922 4.350 -0.000 0.000 0.301 247 T C -0.739 173.947 174.700 -0.023 0.000 1.158 247 T CA -0.906 61.175 62.100 -0.031 0.000 1.007 247 T CB 2.218 71.076 68.868 -0.017 0.000 1.186 247 T HN -0.171 nan 8.240 nan 0.000 0.499 248 V N 1.328 121.242 119.914 -0.001 0.000 2.588 248 V HA 0.660 4.780 4.120 -0.000 0.000 0.304 248 V C -0.430 175.685 176.094 0.034 0.000 1.042 248 V CA -0.698 61.615 62.300 0.022 0.000 0.877 248 V CB 1.573 33.417 31.823 0.034 0.000 0.996 248 V HN 1.079 nan 8.190 nan 0.000 0.425 249 E N 3.089 123.279 120.200 -0.016 0.000 2.222 249 E HA 0.602 4.952 4.350 -0.000 0.000 0.267 249 E C -2.052 174.512 176.600 -0.059 0.000 0.884 249 E CA -0.561 55.844 56.400 0.009 0.000 0.764 249 E CB 1.920 31.610 29.700 -0.016 0.000 1.169 249 E HN 0.619 nan 8.360 nan 0.000 0.413 250 Y N 1.312 121.628 120.300 0.025 0.000 2.446 250 Y HA 0.397 4.947 4.550 0.000 0.000 0.345 250 Y C -0.312 175.596 175.900 0.013 0.000 0.984 250 Y CA -0.540 57.575 58.100 0.025 0.000 1.058 250 Y CB 2.519 40.993 38.460 0.024 0.000 1.220 250 Y HN 0.394 nan 8.280 nan 0.000 0.455 251 S N 4.695 120.493 115.700 0.163 0.000 2.779 251 S HA 0.676 5.146 4.470 -0.000 0.000 0.293 251 S C -1.777 172.874 174.600 0.085 0.000 1.150 251 S CA -0.534 57.719 58.200 0.089 0.000 1.057 251 S CB 0.043 63.264 63.200 0.034 0.000 1.021 251 S HN 0.608 nan 8.310 nan 0.000 0.485 252 L N 6.717 127.979 121.223 0.064 0.000 2.372 252 L HA 0.568 4.908 4.340 -0.000 0.000 0.274 252 L C -2.324 174.541 176.870 -0.009 0.000 0.988 252 L CA -2.145 52.716 54.840 0.036 0.000 0.833 252 L CB 2.510 44.593 42.059 0.041 0.000 1.236 252 L HN 0.468 nan 8.230 nan 0.000 0.410 253 P HA 0.082 nan 4.420 nan 0.000 0.278 253 P C -1.103 176.136 177.300 -0.102 0.000 1.238 253 P CA -0.471 62.590 63.100 -0.066 0.000 0.794 253 P CB 1.156 32.816 31.700 -0.067 0.000 0.955 254 N N 2.354 120.947 118.700 -0.178 0.000 2.527 254 N HA 0.114 4.854 4.740 -0.000 0.000 0.236 254 N C -0.743 174.465 175.510 -0.504 0.000 0.999 254 N CA -0.291 52.602 53.050 -0.261 0.000 0.935 254 N CB 0.046 38.391 38.487 -0.237 0.000 1.132 254 N HN 0.147 nan 8.380 nan 0.000 0.511 255 K N 3.411 123.649 120.400 -0.271 0.000 2.273 255 K HA 0.165 4.485 4.320 -0.000 0.000 0.287 255 K C -0.303 176.223 176.600 -0.123 0.000 1.089 255 K CA -0.533 55.619 56.287 -0.224 0.000 0.909 255 K CB 0.428 32.906 32.500 -0.036 0.000 1.123 255 K HN 0.481 nan 8.250 nan 0.000 0.473 256 H N 2.281 121.346 119.070 -0.009 0.000 2.764 256 H HA 0.041 4.597 4.556 -0.000 0.000 0.341 256 H C -0.593 174.703 175.328 -0.054 0.000 1.072 256 H CA 0.294 56.359 56.048 0.030 0.000 1.444 256 H CB 0.322 30.061 29.762 -0.037 0.000 1.458 256 H HN 0.396 nan 8.280 nan 0.000 0.572 257 Y N 2.472 122.878 120.300 0.177 0.000 2.326 257 Y HA 0.174 4.724 4.550 -0.000 0.000 0.331 257 Y C -0.365 175.833 175.900 0.497 0.000 0.962 257 Y CA -0.689 57.519 58.100 0.179 0.000 1.167 257 Y CB 0.629 39.119 38.460 0.049 0.000 1.148 257 Y HN 0.390 nan 8.280 nan 0.000 0.463 258 F N 1.925 122.083 119.950 0.348 0.000 2.379 258 F HA 0.324 4.851 4.527 -0.000 0.000 0.332 258 F C 0.841 176.820 175.800 0.299 0.000 1.096 258 F CA -1.710 56.463 58.000 0.288 0.000 1.105 258 F CB 0.894 39.978 39.000 0.140 0.000 1.189 258 F HN 0.455 nan 8.300 nan 0.000 0.515 259 E N 2.239 122.626 120.200 0.313 0.000 2.404 259 E HA 0.261 4.611 4.350 -0.000 0.000 0.261 259 E C -0.722 175.871 176.600 -0.011 0.000 1.074 259 E CA -0.049 56.298 56.400 -0.090 0.000 0.917 259 E CB 1.027 30.675 29.700 -0.087 0.000 0.965 259 E HN 0.360 nan 8.360 nan 0.000 0.433 260 I N 2.051 122.564 120.570 -0.096 0.000 2.382 260 I HA 0.089 4.258 4.170 -0.000 0.000 0.286 260 I C -0.299 175.830 176.117 0.021 0.000 1.002 260 I CA -0.734 60.578 61.300 0.021 0.000 1.135 260 I CB 1.417 39.443 38.000 0.043 0.000 1.288 260 I HN 0.337 nan 8.210 nan 0.000 0.448 261 D N 7.220 127.671 120.400 0.084 0.000 2.339 261 D HA 0.192 4.832 4.640 -0.000 0.000 0.256 261 D C 0.291 176.696 176.300 0.175 0.000 1.214 261 D CA 0.250 54.312 54.000 0.102 0.000 0.877 261 D CB 1.175 42.054 40.800 0.132 0.000 1.111 261 D HN 0.477 nan 8.370 nan 0.000 0.478 262 L N 2.992 124.217 121.223 0.002 0.000 2.857 262 L HA 0.019 4.359 4.340 -0.000 0.000 0.249 262 L C 2.140 178.762 176.870 -0.413 0.000 1.172 262 L CA -0.094 54.596 54.840 -0.249 0.000 0.980 262 L CB 0.105 42.031 42.059 -0.221 0.000 1.299 262 L HN 0.347 nan 8.230 nan 0.000 0.535 263 S N 0.355 115.970 115.700 -0.143 0.000 2.419 263 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 263 S C 1.770 176.321 174.600 -0.082 0.000 1.016 263 S CA 0.648 58.794 58.200 -0.090 0.000 0.974 263 S CB -0.523 62.682 63.200 0.008 0.000 0.786 263 S HN 0.702 nan 8.310 nan 0.000 0.492 264 W N 1.723 123.051 121.300 0.047 0.000 2.468 264 W HA 0.095 4.755 4.660 -0.000 0.000 0.262 264 W C 0.687 177.252 176.519 0.077 0.000 1.241 264 W CA 0.560 57.934 57.345 0.049 0.000 1.232 264 W CB -1.117 28.372 29.460 0.048 0.000 1.124 264 W HN 0.505 nan 8.180 nan 0.000 0.597 265 H N 1.890 120.489 119.070 -0.786 0.000 2.690 265 H HA 0.247 4.803 4.556 -0.000 0.000 0.280 265 H C 0.576 175.696 175.328 -0.346 0.000 1.138 265 H CA -0.498 55.146 56.048 -0.675 0.000 1.241 265 H CB -0.089 28.953 29.762 -1.201 0.000 1.394 265 H HN -0.012 nan 8.280 nan 0.000 0.489 266 K N 3.602 123.739 120.400 -0.439 0.000 3.088 266 K HA -0.219 4.101 4.320 -0.000 0.000 0.273 266 K C 0.888 177.380 176.600 -0.180 0.000 1.111 266 K CA 0.718 56.813 56.287 -0.318 0.000 0.803 266 K CB -1.541 30.712 32.500 -0.412 0.000 1.226 266 K HN 1.101 nan 8.250 nan 0.000 0.485 267 G N 0.137 108.852 108.800 -0.142 0.000 2.203 267 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.263 267 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.263 267 G C 0.080 174.925 174.900 -0.090 0.000 1.012 267 G CA 0.240 45.286 45.100 -0.090 0.000 0.749 267 G HN 0.214 nan 8.290 nan 0.000 0.512 268 L N 0.454 121.604 121.223 -0.121 0.000 2.540 268 L HA 0.249 4.589 4.340 -0.000 0.000 0.276 268 L C 0.575 177.397 176.870 -0.080 0.000 1.212 268 L CA 0.421 55.205 54.840 -0.094 0.000 0.893 268 L CB 0.654 42.650 42.059 -0.104 0.000 1.138 268 L HN 0.285 nan 8.230 nan 0.000 0.491 269 Q N 4.017 123.784 119.800 -0.054 0.000 2.368 269 Q HA 0.233 4.573 4.340 -0.000 0.000 0.256 269 Q C -0.138 175.837 176.000 -0.041 0.000 0.980 269 Q CA 0.032 55.811 55.803 -0.040 0.000 0.887 269 Q CB 0.959 29.682 28.738 -0.025 0.000 1.221 269 Q HN 0.547 nan 8.270 nan 0.000 0.458 270 N N 0.961 119.631 118.700 -0.051 0.000 2.307 270 N HA 0.014 4.754 4.740 -0.000 0.000 0.248 270 N C -1.098 174.349 175.510 -0.104 0.000 1.322 270 N CA 0.091 53.096 53.050 -0.075 0.000 0.861 270 N CB 0.884 39.318 38.487 -0.088 0.000 1.303 270 N HN 0.504 nan 8.380 nan 0.000 0.498 271 T N -4.134 110.386 114.554 -0.057 0.000 2.930 271 T HA 0.760 5.110 4.350 -0.000 0.000 0.290 271 T C 1.046 175.749 174.700 0.005 0.000 1.052 271 T CA -0.080 61.994 62.100 -0.043 0.000 1.017 271 T CB 1.591 70.451 68.868 -0.014 0.000 1.137 271 T HN 0.205 nan 8.240 nan 0.000 0.511 272 G N 1.693 110.519 108.800 0.043 0.000 2.651 272 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.315 272 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.315 272 G C 0.803 175.755 174.900 0.088 0.000 1.258 272 G CA 0.895 46.044 45.100 0.082 0.000 1.002 272 G HN 0.992 nan 8.290 nan 0.000 0.551 273 K N 0.828 121.269 120.400 0.068 0.000 2.362 273 K HA 0.016 4.336 4.320 -0.000 0.000 0.200 273 K C 2.073 178.708 176.600 0.058 0.000 1.046 273 K CA 1.481 57.808 56.287 0.066 0.000 0.952 273 K CB -0.220 32.306 32.500 0.043 0.000 0.753 273 K HN 0.489 nan 8.250 nan 0.000 0.466 274 N N -0.170 118.553 118.700 0.038 0.000 2.280 274 N HA 0.091 4.831 4.740 -0.000 0.000 0.192 274 N C -0.679 174.840 175.510 0.016 0.000 1.109 274 N CA -0.239 52.826 53.050 0.024 0.000 0.855 274 N CB 0.755 39.245 38.487 0.004 0.000 0.974 274 N HN 0.060 nan 8.380 nan 0.000 0.482 275 A N 0.897 123.729 122.820 0.021 0.000 2.484 275 A HA 0.073 4.393 4.320 -0.000 0.000 0.268 275 A C 0.673 178.305 177.584 0.079 0.000 1.114 275 A CA 0.325 52.321 52.037 -0.068 0.000 0.780 275 A CB 0.217 19.137 19.000 -0.133 0.000 1.061 275 A HN 0.335 nan 8.150 nan 0.000 0.505 276 E N 1.537 121.750 120.200 0.022 0.000 2.441 276 E HA 0.136 4.486 4.350 -0.000 0.000 0.207 276 E C -0.595 176.143 176.600 0.231 0.000 0.803 276 E CA 0.128 56.629 56.400 0.169 0.000 1.240 276 E CB 0.797 30.553 29.700 0.094 0.000 1.233 276 E HN 0.487 nan 8.360 nan 0.000 0.590 277 V N 2.347 122.295 119.914 0.056 0.000 2.398 277 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 277 V C -0.846 175.266 176.094 0.031 0.000 1.026 277 V CA -0.345 62.032 62.300 0.127 0.000 0.868 277 V CB 0.678 32.538 31.823 0.060 0.000 0.982 277 V HN 0.035 nan 8.190 nan 0.000 0.443 278 F N 1.966 122.001 119.950 0.141 0.000 2.598 278 F HA 0.811 5.338 4.527 -0.000 0.000 0.327 278 F C 0.361 176.254 175.800 0.156 0.000 1.057 278 F CA -0.907 57.204 58.000 0.185 0.000 0.957 278 F CB 1.930 41.090 39.000 0.266 0.000 1.278 278 F HN 0.468 nan 8.300 nan 0.000 0.484 279 A N 2.642 125.664 122.820 0.336 0.000 2.277 279 A HA 0.711 5.031 4.320 -0.000 0.000 0.318 279 A C -2.805 174.760 177.584 -0.031 0.000 1.339 279 A CA -1.763 50.358 52.037 0.139 0.000 0.875 279 A CB 0.062 19.133 19.000 0.118 0.000 1.158 279 A HN 0.338 nan 8.150 nan 0.000 0.514 280 P HA 0.175 nan 4.420 nan 0.000 0.271 280 P C -0.699 176.329 177.300 -0.454 0.000 1.216 280 P CA 0.114 62.797 63.100 -0.696 0.000 0.771 280 P CB 0.616 31.911 31.700 -0.675 0.000 0.864 281 Q N 1.499 120.990 119.800 -0.516 0.000 2.307 281 Q HA 0.250 4.589 4.340 -0.000 0.000 0.262 281 Q C 0.788 176.622 176.000 -0.277 0.000 0.961 281 Q CA -0.158 55.403 55.803 -0.403 0.000 0.882 281 Q CB 1.550 29.943 28.738 -0.575 0.000 1.264 281 Q HN 0.361 nan 8.270 nan 0.000 0.446 282 S N 1.791 117.378 115.700 -0.188 0.000 2.414 282 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 282 S C 0.169 174.709 174.600 -0.100 0.000 1.022 282 S CA 1.182 59.303 58.200 -0.131 0.000 0.958 282 S CB 0.138 63.283 63.200 -0.092 0.000 0.797 282 S HN 0.784 nan 8.310 nan 0.000 0.493 283 D N -0.722 119.625 120.400 -0.088 0.000 2.653 283 D HA 0.453 5.093 4.640 -0.000 0.000 0.258 283 D C -3.061 173.223 176.300 -0.026 0.000 1.252 283 D CA -1.501 52.472 54.000 -0.045 0.000 0.777 283 D CB 0.244 41.026 40.800 -0.029 0.000 1.339 283 D HN -0.110 nan 8.370 nan 0.000 0.422 284 P HA 0.287 nan 4.420 nan 0.000 0.286 284 P C -0.976 176.373 177.300 0.080 0.000 1.293 284 P CA -0.566 62.559 63.100 0.041 0.000 0.770 284 P CB 0.319 32.055 31.700 0.060 0.000 1.206 285 N N -2.179 116.553 118.700 0.053 0.000 2.277 285 N HA 0.323 5.062 4.740 -0.000 0.000 0.286 285 N C -0.242 175.281 175.510 0.022 0.000 1.140 285 N CA -0.712 52.331 53.050 -0.013 0.000 0.799 285 N CB 1.571 39.984 38.487 -0.123 0.000 1.596 285 N HN 0.481 nan 8.380 nan 0.000 0.473 286 G N 0.025 108.832 108.800 0.011 0.000 2.594 286 G HA2 0.402 4.362 3.960 -0.000 0.000 0.243 286 G HA3 0.402 4.362 3.960 -0.000 0.000 0.243 286 G C -0.795 174.076 174.900 -0.049 0.000 1.229 286 G CA -0.235 44.870 45.100 0.009 0.000 0.843 286 G HN 0.519 nan 8.290 nan 0.000 0.578 287 L N 2.027 123.231 121.223 -0.030 0.000 2.441 287 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 287 L C -1.386 175.472 176.870 -0.019 0.000 0.973 287 L CA -0.891 53.933 54.840 -0.027 0.000 0.842 287 L CB 1.743 43.791 42.059 -0.017 0.000 1.239 287 L HN 0.295 nan 8.230 nan 0.000 0.406 288 I N 4.504 125.066 120.570 -0.014 0.000 2.466 288 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 288 I C -0.254 175.878 176.117 0.025 0.000 1.026 288 I CA -0.665 60.633 61.300 -0.003 0.000 1.078 288 I CB 1.727 39.715 38.000 -0.020 0.000 1.249 288 I HN 0.605 nan 8.210 nan 0.000 0.429 289 K N 4.729 125.149 120.400 0.034 0.000 2.385 289 K HA 0.876 5.196 4.320 -0.000 0.000 0.248 289 K C -1.082 175.560 176.600 0.070 0.000 0.955 289 K CA -0.621 55.700 56.287 0.057 0.000 0.816 289 K CB 2.937 35.460 32.500 0.038 0.000 1.250 289 K HN 0.833 nan 8.250 nan 0.000 0.434 290 C N -1.071 118.290 119.300 0.101 0.000 3.241 290 C HA 0.588 5.048 4.460 -0.000 0.000 0.348 290 C C -1.084 173.975 174.990 0.116 0.000 1.180 290 C CA -0.574 58.508 59.018 0.106 0.000 1.273 290 C CB 1.176 28.993 27.740 0.127 0.000 1.620 290 C HN 0.745 nan 8.230 nan 0.000 0.510 291 T N 3.016 117.625 114.554 0.092 0.000 2.809 291 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 291 T C -0.406 174.343 174.700 0.082 0.000 0.992 291 T CA -0.320 61.824 62.100 0.073 0.000 0.957 291 T CB 1.394 70.287 68.868 0.042 0.000 0.942 291 T HN 0.833 nan 8.240 nan 0.000 0.439 292 V N 2.801 122.758 119.914 0.071 0.000 2.459 292 V HA 0.887 5.007 4.120 -0.000 0.000 0.295 292 V C 0.644 176.751 176.094 0.021 0.000 1.029 292 V CA -0.448 61.888 62.300 0.059 0.000 0.874 292 V CB 1.747 33.561 31.823 -0.015 0.000 0.985 292 V HN 1.025 nan 8.190 nan 0.000 0.438 293 G N 3.684 112.501 108.800 0.028 0.000 3.105 293 G HA2 0.650 4.610 3.960 -0.000 0.000 0.277 293 G HA3 0.650 4.610 3.960 -0.000 0.000 0.277 293 G C -1.026 173.878 174.900 0.008 0.000 1.375 293 G CA -1.054 44.050 45.100 0.007 0.000 0.962 293 G HN 0.550 nan 8.290 nan 0.000 0.541 294 R N 0.027 120.527 120.500 0.001 0.000 2.349 294 R HA 0.423 4.763 4.340 -0.000 0.000 0.299 294 R C 0.040 176.347 176.300 0.013 0.000 1.027 294 R CA -0.272 55.829 56.100 0.002 0.000 0.958 294 R CB 1.400 31.695 30.300 -0.008 0.000 1.047 294 R HN 0.535 nan 8.270 nan 0.000 0.468 295 S N 0.920 116.631 115.700 0.019 0.000 2.681 295 S HA 0.546 5.016 4.470 -0.000 0.000 0.313 295 S C 0.081 174.689 174.600 0.014 0.000 1.137 295 S CA -0.242 57.970 58.200 0.021 0.000 1.045 295 S CB 0.476 63.694 63.200 0.028 0.000 1.208 295 S HN 0.831 nan 8.310 nan 0.000 0.523 296 S N 0.000 115.706 115.700 0.011 0.000 2.498 296 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 296 S CA 0.000 nan 58.200 nan 0.000 1.107 296 S CB 0.000 nan 63.200 nan 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517