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 3dvo_1_C DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAX DATA SEQUENCE XXXAVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.124 177.300 -0.293 0.000 1.155 2 P CA 0.000 62.801 63.100 -0.499 0.000 0.800 2 P CB 0.000 31.527 31.700 -0.289 0.000 0.726 3 F N 0.551 120.367 119.950 -0.222 0.000 2.171 3 F HA 0.008 4.548 4.527 0.022 0.000 0.300 3 F C 0.583 176.336 175.800 -0.078 0.000 1.090 3 F CA 1.521 59.419 58.000 -0.170 0.000 1.293 3 F CB -0.014 38.938 39.000 -0.078 0.000 1.013 3 F HN 0.192 nan 8.300 nan 0.000 0.486 4 T N 1.175 115.692 114.554 -0.061 0.000 2.744 4 T HA 0.111 4.475 4.350 0.023 0.000 0.291 4 T C -1.078 173.612 174.700 -0.016 0.000 0.957 4 T CA -0.338 61.718 62.100 -0.073 0.000 1.002 4 T CB 0.143 69.024 68.868 0.023 0.000 0.919 4 T HN 0.104 nan 8.240 nan 0.000 0.468 5 Y N 3.278 123.539 120.300 -0.066 0.000 3.032 5 Y HA 0.051 4.614 4.550 0.022 0.000 0.344 5 Y C 0.745 176.656 175.900 0.018 0.000 1.273 5 Y CA 0.841 58.964 58.100 0.037 0.000 1.588 5 Y CB 0.312 38.758 38.460 -0.023 0.000 1.209 5 Y HN 0.587 nan 8.280 nan 0.000 0.597 6 S N 7.269 122.719 115.700 -0.416 0.000 2.659 6 S HA 0.362 4.846 4.470 0.023 0.000 0.312 6 S C 0.848 175.227 174.600 -0.370 0.000 1.114 6 S CA -1.044 56.998 58.200 -0.263 0.000 1.063 6 S CB 0.283 63.368 63.200 -0.192 0.000 0.996 6 S HN 0.716 nan 8.310 nan 0.000 0.478 7 I N 4.243 124.715 120.570 -0.164 0.000 2.113 7 I HA -0.202 3.982 4.170 0.023 0.000 0.242 7 I C 2.348 178.365 176.117 -0.166 0.000 1.064 7 I CA 1.926 63.135 61.300 -0.152 0.000 1.320 7 I CB -1.111 36.835 38.000 -0.090 0.000 1.028 7 I HN 0.799 nan 8.210 nan 0.000 0.406 8 E N 0.860 120.995 120.200 -0.109 0.000 2.051 8 E HA -0.207 4.157 4.350 0.023 0.000 0.192 8 E C 2.315 178.878 176.600 -0.061 0.000 0.991 8 E CA 1.408 57.765 56.400 -0.072 0.000 0.799 8 E CB -0.241 29.427 29.700 -0.053 0.000 0.748 8 E HN 0.523 nan 8.360 nan 0.000 0.449 9 A N 1.195 123.968 122.820 -0.079 0.000 1.884 9 A HA -0.267 4.067 4.320 0.023 0.000 0.219 9 A C 2.457 180.073 177.584 0.054 0.000 1.197 9 A CA 2.387 54.403 52.037 -0.035 0.000 0.637 9 A CB -1.226 17.706 19.000 -0.112 0.000 0.827 9 A HN 0.221 nan 8.150 nan 0.000 0.450 10 T N -1.093 113.460 114.554 -0.002 0.000 2.746 10 T HA -0.158 4.206 4.350 0.023 0.000 0.267 10 T C 2.048 176.781 174.700 0.054 0.000 1.039 10 T CA 1.538 63.622 62.100 -0.028 0.000 1.142 10 T CB -0.242 68.474 68.868 -0.252 0.000 0.866 10 T HN 0.553 nan 8.240 nan 0.000 0.444 11 R N 0.951 121.454 120.500 0.004 0.000 2.120 11 R HA -0.070 4.284 4.340 0.023 0.000 0.234 11 R C 1.808 178.158 176.300 0.082 0.000 1.123 11 R CA 1.278 57.419 56.100 0.067 0.000 0.975 11 R CB -0.107 30.198 30.300 0.008 0.000 0.866 11 R HN 0.250 nan 8.270 nan 0.000 0.446 12 N N 0.322 119.052 118.700 0.050 0.000 2.446 12 N HA 0.000 4.754 4.740 0.023 0.000 0.179 12 N C 0.078 175.618 175.510 0.050 0.000 1.054 12 N CA 0.369 53.444 53.050 0.042 0.000 0.905 12 N CB 0.038 38.538 38.487 0.021 0.000 0.973 12 N HN 0.143 nan 8.380 nan 0.000 0.448 13 L N 1.019 122.283 121.223 0.069 0.000 2.456 13 L HA 0.170 4.524 4.340 0.023 0.000 0.272 13 L C 0.877 177.771 176.870 0.040 0.000 1.189 13 L CA -0.565 54.312 54.840 0.062 0.000 0.846 13 L CB 0.284 42.389 42.059 0.077 0.000 1.111 13 L HN -0.015 nan 8.230 nan 0.000 0.475 14 A N 1.463 124.300 122.820 0.027 0.000 2.483 14 A HA 0.201 4.535 4.320 0.023 0.000 0.238 14 A C 1.463 179.045 177.584 -0.004 0.000 1.070 14 A CA 0.213 52.257 52.037 0.011 0.000 0.770 14 A CB 0.213 19.220 19.000 0.011 0.000 1.008 14 A HN 0.959 nan 8.150 nan 0.000 0.497 15 T N -0.785 113.754 114.554 -0.024 0.000 2.721 15 T HA -0.255 4.109 4.350 0.023 0.000 0.268 15 T C 1.514 176.198 174.700 -0.026 0.000 1.038 15 T CA 2.377 64.446 62.100 -0.052 0.000 1.145 15 T CB -1.264 67.573 68.868 -0.053 0.000 0.858 15 T HN 1.179 nan 8.240 nan 0.000 0.459 16 T N -0.420 114.130 114.554 -0.007 0.000 3.072 16 T HA 0.092 4.456 4.350 0.023 0.000 0.266 16 T C 1.535 176.244 174.700 0.014 0.000 1.127 16 T CA 0.884 62.987 62.100 0.005 0.000 1.107 16 T CB -0.337 68.535 68.868 0.007 0.000 0.910 16 T HN 0.662 nan 8.240 nan 0.000 0.513 17 E N 0.294 120.504 120.200 0.016 0.000 2.460 17 E HA 0.170 4.534 4.350 0.023 0.000 0.200 17 E C 0.542 177.160 176.600 0.031 0.000 1.011 17 E CA -0.412 56.008 56.400 0.033 0.000 0.912 17 E CB 0.354 30.080 29.700 0.044 0.000 0.953 17 E HN 0.490 nan 8.360 nan 0.000 0.494 18 R N 0.335 120.841 120.500 0.010 0.000 2.698 18 R HA 0.031 4.385 4.340 0.023 0.000 0.266 18 R C 0.675 176.982 176.300 0.012 0.000 1.026 18 R CA -0.253 55.846 56.100 -0.002 0.000 1.102 18 R CB 0.420 30.694 30.300 -0.043 0.000 0.978 18 R HN 0.179 nan 8.270 nan 0.000 0.436 19 C N 1.951 121.244 119.300 -0.012 0.000 2.481 19 C HA 0.132 4.606 4.460 0.023 0.000 0.275 19 C C 0.784 175.812 174.990 0.064 0.000 1.419 19 C CA -0.007 59.014 59.018 0.005 0.000 1.773 19 C CB -0.367 27.336 27.740 -0.061 0.000 1.862 19 C HN 0.490 nan 8.230 nan 0.000 0.530 20 I N 1.783 122.412 120.570 0.099 0.000 2.389 20 I HA 0.298 4.482 4.170 0.023 0.000 0.288 20 I C -0.581 175.663 176.117 0.212 0.000 0.999 20 I CA -0.219 61.193 61.300 0.187 0.000 1.129 20 I CB 0.822 38.959 38.000 0.229 0.000 1.288 20 I HN 0.195 nan 8.210 nan 0.000 0.444 21 Q N 4.008 123.921 119.800 0.190 0.000 2.372 21 Q HA 0.194 4.548 4.340 0.023 0.000 0.259 21 Q C -0.558 175.519 176.000 0.128 0.000 0.993 21 Q CA -0.645 55.240 55.803 0.137 0.000 0.854 21 Q CB 1.990 30.772 28.738 0.072 0.000 1.231 21 Q HN 0.427 nan 8.270 nan 0.000 0.462 22 D N 3.338 123.817 120.400 0.133 0.000 2.363 22 D HA 0.030 4.684 4.640 0.023 0.000 0.263 22 D C 0.516 176.714 176.300 -0.169 0.000 1.258 22 D CA -0.022 53.931 54.000 -0.077 0.000 0.907 22 D CB 0.240 41.060 40.800 0.034 0.000 1.107 22 D HN 0.622 nan 8.370 nan 0.000 0.495 23 I N 0.710 121.098 120.570 -0.303 0.000 3.762 23 I HA 0.311 4.495 4.170 0.023 0.000 0.333 23 I C 1.275 177.235 176.117 -0.262 0.000 1.566 23 I CA -0.758 60.416 61.300 -0.210 0.000 1.129 23 I CB 0.372 38.287 38.000 -0.142 0.000 1.218 23 I HN 0.051 nan 8.210 nan 0.000 0.456 24 R N 1.426 121.708 120.500 -0.363 0.000 2.120 24 R HA -0.016 4.338 4.340 0.023 0.000 0.234 24 R C 1.087 177.285 176.300 -0.170 0.000 1.123 24 R CA 1.822 57.735 56.100 -0.311 0.000 0.975 24 R CB -0.324 29.763 30.300 -0.356 0.000 0.866 24 R HN 0.597 nan 8.270 nan 0.000 0.446 25 N N -0.573 118.050 118.700 -0.128 0.000 2.314 25 N HA 0.115 4.869 4.740 0.023 0.000 0.200 25 N C -0.604 174.866 175.510 -0.068 0.000 1.135 25 N CA -0.144 52.859 53.050 -0.078 0.000 0.835 25 N CB 1.023 39.479 38.487 -0.052 0.000 0.989 25 N HN 0.072 nan 8.380 nan 0.000 0.478 26 A N 1.383 124.153 122.820 -0.084 0.000 3.307 26 A HA 0.302 4.636 4.320 0.023 0.000 0.289 26 A C -2.698 174.843 177.584 -0.071 0.000 1.138 26 A CA -0.916 51.083 52.037 -0.064 0.000 0.860 26 A CB 0.243 19.212 19.000 -0.052 0.000 1.318 26 A HN -0.065 nan 8.150 nan 0.000 0.551 27 P HA 0.195 nan 4.420 nan 0.000 0.266 27 P C 0.166 177.434 177.300 -0.053 0.000 1.195 27 P CA 0.138 63.195 63.100 -0.072 0.000 0.768 27 P CB 0.792 32.454 31.700 -0.063 0.000 0.838 28 V N 2.838 122.722 119.914 -0.050 0.000 2.614 28 V HA 0.308 4.442 4.120 0.023 0.000 0.291 28 V C 1.350 177.426 176.094 -0.030 0.000 1.049 28 V CA -0.154 62.125 62.300 -0.035 0.000 1.038 28 V CB 0.113 31.918 31.823 -0.029 0.000 0.980 28 V HN 0.673 nan 8.190 nan 0.000 0.481 29 R N 3.207 123.694 120.500 -0.023 0.000 2.458 29 R HA 0.149 4.503 4.340 0.023 0.000 0.303 29 R C 0.790 177.079 176.300 -0.018 0.000 1.013 29 R CA 0.747 56.835 56.100 -0.020 0.000 1.026 29 R CB -1.511 28.780 30.300 -0.015 0.000 0.948 29 R HN 1.043 nan 8.270 nan 0.000 0.417 30 N N -0.678 118.011 118.700 -0.019 0.000 2.850 30 N HA -0.171 4.583 4.740 0.023 0.000 0.249 30 N C -0.730 174.769 175.510 -0.018 0.000 1.060 30 N CA 1.506 54.545 53.050 -0.017 0.000 0.825 30 N CB -0.663 37.816 38.487 -0.012 0.000 1.132 30 N HN 0.828 nan 8.380 nan 0.000 0.564 31 R N -0.559 119.926 120.500 -0.024 0.000 2.686 31 R HA 0.421 4.775 4.340 0.023 0.000 0.283 31 R C 0.337 176.614 176.300 -0.037 0.000 0.978 31 R CA -0.273 55.811 56.100 -0.026 0.000 0.897 31 R CB 1.393 31.678 30.300 -0.024 0.000 1.192 31 R HN 0.169 nan 8.270 nan 0.000 0.457 32 S N -0.680 114.997 115.700 -0.038 0.000 2.597 32 S HA 0.024 4.508 4.470 0.023 0.000 0.224 32 S C 0.372 174.935 174.600 -0.063 0.000 0.955 32 S CA -0.505 57.666 58.200 -0.048 0.000 0.933 32 S CB 0.053 63.229 63.200 -0.039 0.000 0.788 32 S HN 0.539 nan 8.310 nan 0.000 0.488 33 T N 3.145 117.663 114.554 -0.060 0.000 2.908 33 T HA 0.076 4.440 4.350 0.023 0.000 0.301 33 T C 0.863 175.482 174.700 -0.135 0.000 1.019 33 T CA 0.113 62.172 62.100 -0.068 0.000 1.152 33 T CB 0.722 69.563 68.868 -0.046 0.000 0.966 33 T HN 0.454 nan 8.240 nan 0.000 0.540 34 Q N 0.680 120.370 119.800 -0.182 0.000 2.431 34 Q HA 0.222 4.576 4.340 0.023 0.000 0.244 34 Q C -0.449 175.081 176.000 -0.783 0.000 0.880 34 Q CA 0.563 56.083 55.803 -0.471 0.000 0.954 34 Q CB 0.697 29.132 28.738 -0.505 0.000 1.105 34 Q HN 0.632 nan 8.270 nan 0.000 0.558 35 F N 0.773 120.662 119.950 -0.101 0.000 2.556 35 F HA 0.396 4.937 4.527 0.022 0.000 0.314 35 F C -0.234 175.563 175.800 -0.005 0.000 1.106 35 F CA -0.906 57.056 58.000 -0.062 0.000 0.911 35 F CB 1.891 40.886 39.000 -0.008 0.000 1.190 35 F HN -0.241 nan 8.300 nan 0.000 0.448 36 Q N 2.559 122.462 119.800 0.172 0.000 2.266 36 Q HA 0.583 4.937 4.340 0.023 0.000 0.261 36 Q C -1.030 175.060 176.000 0.150 0.000 0.985 36 Q CA -0.982 54.893 55.803 0.121 0.000 0.873 36 Q CB 2.574 31.351 28.738 0.066 0.000 1.306 36 Q HN 0.575 nan 8.270 nan 0.000 0.447 37 L N 1.813 123.110 121.223 0.123 0.000 2.283 37 L HA 0.337 4.691 4.340 0.023 0.000 0.287 37 L C 0.042 176.964 176.870 0.088 0.000 1.073 37 L CA -0.533 54.378 54.840 0.118 0.000 0.822 37 L CB 0.722 42.845 42.059 0.107 0.000 1.186 37 L HN 0.654 nan 8.230 nan 0.000 0.436 38 A N 4.224 127.094 122.820 0.083 0.000 2.922 38 A HA 0.166 4.500 4.320 0.023 0.000 0.298 38 A C 1.374 178.997 177.584 0.065 0.000 1.588 38 A CA -0.519 51.558 52.037 0.066 0.000 1.288 38 A CB -0.049 18.987 19.000 0.061 0.000 1.130 38 A HN 0.910 nan 8.150 nan 0.000 0.557 39 Q N 1.345 121.183 119.800 0.064 0.000 2.096 39 Q HA -0.297 4.057 4.340 0.023 0.000 0.204 39 Q C 1.372 177.416 176.000 0.073 0.000 0.982 39 Q CA 2.036 57.881 55.803 0.070 0.000 0.850 39 Q CB -0.351 28.426 28.738 0.065 0.000 0.901 39 Q HN 0.818 nan 8.270 nan 0.000 0.422 40 Q N 0.500 120.335 119.800 0.059 0.000 2.050 40 Q HA -0.128 4.226 4.340 0.023 0.000 0.202 40 Q C 1.910 177.952 176.000 0.070 0.000 0.980 40 Q CA 1.453 57.290 55.803 0.056 0.000 0.840 40 Q CB -0.094 28.667 28.738 0.038 0.000 0.898 40 Q HN 0.489 nan 8.270 nan 0.000 0.424 41 N N 0.426 119.166 118.700 0.067 0.000 2.205 41 N HA -0.137 4.617 4.740 0.023 0.000 0.186 41 N C 1.564 177.138 175.510 0.106 0.000 1.015 41 N CA 1.311 54.407 53.050 0.078 0.000 0.862 41 N CB -0.118 38.405 38.487 0.060 0.000 0.986 41 N HN 0.271 nan 8.380 nan 0.000 0.429 42 M N -0.214 119.444 119.600 0.098 0.000 2.200 42 M HA -0.012 4.482 4.480 0.023 0.000 0.265 42 M C 1.800 178.191 176.300 0.153 0.000 1.066 42 M CA 0.980 56.347 55.300 0.110 0.000 1.127 42 M CB -0.113 32.541 32.600 0.089 0.000 1.379 42 M HN 0.057 nan 8.290 nan 0.000 0.420 43 L N -0.496 120.828 121.223 0.167 0.000 2.093 43 L HA -0.126 4.228 4.340 0.023 0.000 0.208 43 L C 2.739 179.738 176.870 0.215 0.000 1.085 43 L CA 1.044 56.030 54.840 0.243 0.000 0.755 43 L CB -0.739 41.440 42.059 0.200 0.000 0.904 43 L HN 0.283 nan 8.230 nan 0.000 0.435 44 A N -1.058 121.854 122.820 0.153 0.000 1.968 44 A HA -0.241 4.093 4.320 0.023 0.000 0.217 44 A C 2.138 179.795 177.584 0.122 0.000 1.169 44 A CA 1.192 53.302 52.037 0.122 0.000 0.638 44 A CB -0.635 18.420 19.000 0.093 0.000 0.812 44 A HN 0.480 nan 8.150 nan 0.000 0.446 45 Y N 0.450 120.759 120.300 0.015 0.000 2.206 45 Y HA -0.093 4.471 4.550 0.023 0.000 0.292 45 Y C 2.578 178.446 175.900 -0.053 0.000 1.123 45 Y CA 2.216 60.303 58.100 -0.022 0.000 1.142 45 Y CB -0.216 38.224 38.460 -0.032 0.000 1.006 45 Y HN 0.258 nan 8.280 nan 0.000 0.518 46 T N -0.157 114.447 114.554 0.083 0.000 2.851 46 T HA -0.043 4.321 4.350 0.023 0.000 0.262 46 T C 0.437 174.958 174.700 -0.299 0.000 1.043 46 T CA 1.173 63.167 62.100 -0.177 0.000 1.140 46 T CB -0.245 68.440 68.868 -0.305 0.000 0.872 46 T HN 0.188 nan 8.240 nan 0.000 0.446 47 F N 0.627 120.664 119.950 0.144 0.000 2.735 47 F HA 0.452 4.992 4.527 0.021 0.000 0.304 47 F C 1.833 177.663 175.800 0.050 0.000 1.119 47 F CA -1.282 56.787 58.000 0.116 0.000 1.280 47 F CB -0.296 38.771 39.000 0.112 0.000 0.994 47 F HN 0.105 nan 8.300 nan 0.000 0.520 48 G N 0.091 108.973 108.800 0.136 0.000 2.448 48 G HA2 -0.181 3.793 3.960 0.023 0.000 0.219 48 G HA3 -0.181 3.793 3.960 0.023 0.000 0.219 48 G C 1.190 176.126 174.900 0.060 0.000 1.127 48 G CA 0.748 45.891 45.100 0.072 0.000 0.766 48 G HN 0.414 nan 8.290 nan 0.000 0.552 49 E N -1.347 118.894 120.200 0.069 0.000 2.714 49 E HA 0.346 4.710 4.350 0.023 0.000 0.219 49 E C -0.951 175.700 176.600 0.085 0.000 0.979 49 E CA -0.190 56.242 56.400 0.054 0.000 1.092 49 E CB 1.868 31.581 29.700 0.022 0.000 1.049 49 E HN 0.117 nan 8.360 nan 0.000 0.487 50 V N 2.335 122.338 119.914 0.149 0.000 2.612 50 V HA 0.262 4.396 4.120 0.023 0.000 0.301 50 V C -1.090 175.115 176.094 0.185 0.000 1.059 50 V CA -0.817 61.581 62.300 0.164 0.000 0.886 50 V CB 1.845 33.766 31.823 0.162 0.000 1.007 50 V HN 0.145 nan 8.190 nan 0.000 0.426 51 I N 6.732 127.373 120.570 0.119 0.000 2.312 51 I HA 0.425 4.609 4.170 0.023 0.000 0.290 51 I C -2.355 173.854 176.117 0.153 0.000 1.008 51 I CA -3.048 58.299 61.300 0.079 0.000 1.226 51 I CB 1.456 39.492 38.000 0.059 0.000 1.371 51 I HN 0.347 nan 8.210 nan 0.000 0.468 52 P HA 0.209 nan 4.420 nan 0.000 0.266 52 P C 0.943 178.341 177.300 0.163 0.000 1.195 52 P CA 0.583 63.744 63.100 0.102 0.000 0.768 52 P CB 0.710 32.488 31.700 0.130 0.000 0.838 53 G N 1.214 110.067 108.800 0.087 0.000 2.225 53 G HA2 -0.289 3.685 3.960 0.023 0.000 0.254 53 G HA3 -0.289 3.685 3.960 0.023 0.000 0.254 53 G C 0.321 175.067 174.900 -0.255 0.000 0.988 53 G CA -0.157 44.933 45.100 -0.016 0.000 0.625 53 G HN 0.477 nan 8.290 nan 0.000 0.527 54 F N 1.061 121.088 119.950 0.127 0.000 2.837 54 F HA 0.723 5.264 4.527 0.024 0.000 0.328 54 F C 1.084 176.926 175.800 0.070 0.000 1.173 54 F CA 0.160 58.233 58.000 0.123 0.000 1.160 54 F CB 0.597 39.656 39.000 0.098 0.000 1.115 54 F HN 0.466 nan 8.300 nan 0.000 0.512 55 A N -0.090 122.823 122.820 0.154 0.000 3.540 55 A HA 0.722 5.056 4.320 0.023 0.000 0.180 55 A C 0.306 177.913 177.584 0.038 0.000 1.231 55 A CA -0.119 51.969 52.037 0.085 0.000 0.873 55 A CB -0.224 18.800 19.000 0.041 0.000 1.548 55 A HN 0.115 nan 8.150 nan 0.000 0.570 56 S N -0.587 115.120 115.700 0.013 0.000 2.566 56 S HA 0.322 4.806 4.470 0.023 0.000 0.280 56 S C 1.210 175.807 174.600 -0.006 0.000 1.343 56 S CA 0.114 58.317 58.200 0.005 0.000 1.036 56 S CB 0.741 63.944 63.200 0.005 0.000 0.866 56 S HN 1.860 nan 8.310 nan 0.000 0.526 57 A N 3.290 126.105 122.820 -0.009 0.000 1.948 57 A HA 0.023 4.357 4.320 0.023 0.000 0.220 57 A C 2.253 179.836 177.584 -0.002 0.000 1.177 57 A CA 1.955 53.982 52.037 -0.017 0.000 0.636 57 A CB -1.827 17.163 19.000 -0.017 0.000 0.815 57 A HN 1.221 nan 8.150 nan 0.000 0.449 58 G N -0.216 108.590 108.800 0.010 0.000 2.418 58 G HA2 -0.182 3.792 3.960 0.023 0.000 0.217 58 G HA3 -0.182 3.792 3.960 0.023 0.000 0.217 58 G C 1.521 176.439 174.900 0.030 0.000 1.158 58 G CA 1.159 46.276 45.100 0.029 0.000 0.771 58 G HN 0.503 nan 8.290 nan 0.000 0.545 59 I N 0.814 121.377 120.570 -0.012 0.000 2.406 59 I HA -0.084 4.100 4.170 0.023 0.000 0.249 59 I C 2.219 178.337 176.117 0.002 0.000 1.122 59 I CA 0.513 61.779 61.300 -0.057 0.000 1.431 59 I CB -0.184 37.685 38.000 -0.218 0.000 1.087 59 I HN 0.044 nan 8.210 nan 0.000 0.424 60 N N 1.147 119.847 118.700 -0.000 0.000 2.289 60 N HA -0.111 4.643 4.740 0.023 0.000 0.184 60 N C 1.638 177.161 175.510 0.022 0.000 1.016 60 N CA 1.529 54.584 53.050 0.008 0.000 0.872 60 N CB -0.432 38.041 38.487 -0.023 0.000 0.973 60 N HN 0.402 nan 8.380 nan 0.000 0.433 61 G N -0.147 108.670 108.800 0.028 0.000 3.159 61 G HA2 0.186 4.160 3.960 0.023 0.000 0.232 61 G HA3 0.186 4.160 3.960 0.023 0.000 0.232 61 G C 0.551 175.491 174.900 0.067 0.000 1.116 61 G CA -0.276 44.846 45.100 0.038 0.000 0.767 61 G HN 0.275 nan 8.290 nan 0.000 0.547 62 M N -0.489 119.167 119.600 0.093 0.000 2.247 62 M HA 0.455 4.949 4.480 0.023 0.000 0.326 62 M C -0.461 175.933 176.300 0.157 0.000 1.134 62 M CA -0.699 54.675 55.300 0.124 0.000 1.136 62 M CB 0.846 33.537 32.600 0.153 0.000 1.454 62 M HN -0.155 nan 8.290 nan 0.000 0.467 63 D N 1.476 121.964 120.400 0.147 0.000 2.520 63 D HA -0.113 4.541 4.640 0.023 0.000 0.243 63 D C 0.269 176.711 176.300 0.235 0.000 1.160 63 D CA 0.483 54.577 54.000 0.157 0.000 0.877 63 D CB 0.315 41.181 40.800 0.110 0.000 1.150 63 D HN 0.709 nan 8.370 nan 0.000 0.494 64 Y N 5.124 125.478 120.300 0.090 0.000 2.274 64 Y HA -0.172 4.392 4.550 0.024 0.000 0.290 64 Y C 2.009 177.972 175.900 0.105 0.000 1.145 64 Y CA 1.449 59.619 58.100 0.116 0.000 1.203 64 Y CB 0.018 38.547 38.460 0.116 0.000 0.984 64 Y HN 0.454 nan 8.280 nan 0.000 0.533 65 R N -0.006 120.537 120.500 0.072 0.000 2.105 65 R HA -0.175 4.179 4.340 0.023 0.000 0.239 65 R C 1.820 178.123 176.300 0.004 0.000 1.135 65 R CA 1.741 57.816 56.100 -0.043 0.000 0.967 65 R CB -0.293 29.992 30.300 -0.026 0.000 0.861 65 R HN 0.336 nan 8.270 nan 0.000 0.442 66 D N -0.380 120.069 120.400 0.082 0.000 2.194 66 D HA -0.064 4.590 4.640 0.023 0.000 0.204 66 D C 1.878 178.294 176.300 0.193 0.000 0.964 66 D CA 0.848 54.914 54.000 0.110 0.000 0.846 66 D CB 0.081 40.956 40.800 0.125 0.000 0.962 66 D HN 0.031 nan 8.370 nan 0.000 0.490 67 V N 1.749 121.831 119.914 0.280 0.000 2.307 67 V HA -0.205 3.929 4.120 0.023 0.000 0.245 67 V C 2.471 178.793 176.094 0.381 0.000 1.045 67 V CA 0.969 63.551 62.300 0.470 0.000 1.024 67 V CB -0.191 31.926 31.823 0.490 0.000 0.651 67 V HN 0.162 nan 8.190 nan 0.000 0.449 68 I N 1.266 121.893 120.570 0.094 0.000 2.286 68 I HA -0.138 4.046 4.170 0.023 0.000 0.248 68 I C 2.486 178.661 176.117 0.096 0.000 1.115 68 I CA 2.019 63.347 61.300 0.048 0.000 1.392 68 I CB -1.815 36.078 38.000 -0.179 0.000 1.065 68 I HN 0.415 nan 8.210 nan 0.000 0.418 69 G N 0.000 108.830 108.800 0.050 0.000 2.848 69 G HA2 -0.194 3.780 3.960 0.023 0.000 0.208 69 G HA3 -0.194 3.780 3.960 0.023 0.000 0.208 69 G C 1.760 176.673 174.900 0.021 0.000 1.152 69 G CA 0.087 45.203 45.100 0.028 0.000 0.789 69 G HN 0.194 nan 8.290 nan 0.000 0.531 70 R N 1.340 121.860 120.500 0.033 0.000 2.075 70 R HA 0.036 4.390 4.340 0.023 0.000 0.232 70 R C -0.140 176.099 176.300 -0.102 0.000 1.126 70 R CA 0.880 56.918 56.100 -0.104 0.000 0.963 70 R CB -1.192 28.936 30.300 -0.287 0.000 0.858 70 R HN 0.263 nan 8.270 nan 0.000 0.435 71 P HA -0.126 nan 4.420 nan 0.000 0.215 71 P C 1.323 178.634 177.300 0.019 0.000 1.157 71 P CA 1.096 64.195 63.100 -0.002 0.000 0.868 71 P CB -0.043 31.707 31.700 0.084 0.000 0.788 72 V N 0.123 120.056 119.914 0.032 0.000 2.427 72 V HA -0.234 3.900 4.120 0.023 0.000 0.248 72 V C 2.553 178.654 176.094 0.012 0.000 1.051 72 V CA 1.946 64.268 62.300 0.035 0.000 1.048 72 V CB -1.140 30.708 31.823 0.042 0.000 0.666 72 V HN 0.211 nan 8.190 nan 0.000 0.456 73 E N 0.412 120.603 120.200 -0.016 0.000 2.077 73 E HA -0.257 4.107 4.350 0.023 0.000 0.193 73 E C 1.984 178.539 176.600 -0.075 0.000 0.989 73 E CA 1.918 58.290 56.400 -0.047 0.000 0.800 73 E CB -0.181 29.480 29.700 -0.065 0.000 0.746 73 E HN 0.756 nan 8.360 nan 0.000 0.452 74 N N -0.170 118.505 118.700 -0.042 0.000 2.142 74 N HA -0.123 4.631 4.740 0.023 0.000 0.186 74 N C 1.882 177.376 175.510 -0.027 0.000 1.023 74 N CA 0.778 53.843 53.050 0.025 0.000 0.852 74 N CB -0.132 38.451 38.487 0.160 0.000 0.998 74 N HN 0.178 nan 8.380 nan 0.000 0.424 75 A N 0.930 123.732 122.820 -0.031 0.000 1.877 75 A HA -0.109 4.225 4.320 0.023 0.000 0.216 75 A C 2.408 179.937 177.584 -0.092 0.000 1.186 75 A CA 1.183 53.198 52.037 -0.038 0.000 0.620 75 A CB -0.893 18.122 19.000 0.025 0.000 0.822 75 A HN 0.096 nan 8.150 nan 0.000 0.443 76 V N -0.048 119.840 119.914 -0.043 0.000 2.332 76 V HA -0.270 3.864 4.120 0.023 0.000 0.248 76 V C 2.780 178.720 176.094 -0.256 0.000 1.055 76 V CA 2.570 64.840 62.300 -0.049 0.000 1.038 76 V CB -1.263 30.610 31.823 0.083 0.000 0.651 76 V HN 0.651 nan 8.190 nan 0.000 0.450 77 T N -0.563 113.821 114.554 -0.283 0.000 2.684 77 T HA -0.283 4.081 4.350 0.023 0.000 0.267 77 T C 1.876 176.309 174.700 -0.445 0.000 1.036 77 T CA 1.947 63.768 62.100 -0.465 0.000 1.148 77 T CB -0.290 68.073 68.868 -0.842 0.000 0.863 77 T HN 0.677 nan 8.240 nan 0.000 0.436 78 E N 0.680 120.707 120.200 -0.289 0.000 2.077 78 E HA -0.119 4.245 4.350 0.023 0.000 0.193 78 E C 2.510 179.010 176.600 -0.168 0.000 0.989 78 E CA 1.183 57.529 56.400 -0.090 0.000 0.800 78 E CB -0.521 29.226 29.700 0.079 0.000 0.746 78 E HN 0.525 nan 8.360 nan 0.000 0.452 79 G N 0.028 108.536 108.800 -0.486 0.000 2.442 79 G HA2 -0.269 3.705 3.960 0.023 0.000 0.219 79 G HA3 -0.269 3.705 3.960 0.023 0.000 0.219 79 G C 1.592 176.043 174.900 -0.748 0.000 1.141 79 G CA 1.383 45.886 45.100 -0.995 0.000 0.763 79 G HN 0.296 nan 8.290 nan 0.000 0.554 80 T N -0.335 113.876 114.554 -0.570 0.000 2.857 80 T HA -0.053 4.311 4.350 0.023 0.000 0.266 80 T C 2.007 176.593 174.700 -0.191 0.000 1.048 80 T CA 1.389 63.348 62.100 -0.235 0.000 1.139 80 T CB -0.269 68.510 68.868 -0.149 0.000 0.874 80 T HN 0.592 nan 8.240 nan 0.000 0.455 81 H N 0.693 119.553 119.070 -0.350 0.000 2.321 81 H HA -0.037 4.532 4.556 0.023 0.000 0.300 81 H C 1.648 176.688 175.328 -0.480 0.000 1.087 81 H CA 1.644 57.438 56.048 -0.423 0.000 1.319 81 H CB -0.503 28.933 29.762 -0.544 0.000 1.379 81 H HN 0.328 nan 8.280 nan 0.000 0.501 82 F N -1.231 118.364 119.950 -0.591 0.000 2.293 82 F HA 0.067 4.609 4.527 0.025 0.000 0.297 82 F C 1.210 176.489 175.800 -0.868 0.000 1.089 82 F CA 0.696 58.150 58.000 -0.910 0.000 1.377 82 F CB -0.003 38.289 39.000 -1.181 0.000 1.051 82 F HN 0.168 nan 8.300 nan 0.000 0.511 83 F N -1.265 118.672 119.950 -0.021 0.000 2.746 83 F HA 0.286 4.827 4.527 0.024 0.000 0.320 83 F C 1.137 176.936 175.800 -0.001 0.000 1.097 83 F CA -0.794 57.209 58.000 0.005 0.000 1.195 83 F CB -0.266 38.694 39.000 -0.068 0.000 1.056 83 F HN -0.280 nan 8.300 nan 0.000 0.562 84 R N 0.487 121.024 120.500 0.062 0.000 3.772 84 R HA -0.280 4.074 4.340 0.023 0.000 0.480 84 R C 0.354 176.720 176.300 0.109 0.000 0.241 84 R CA 1.793 57.920 56.100 0.045 0.000 1.508 84 R CB -1.447 28.865 30.300 0.021 0.000 0.956 84 R HN 0.132 nan 8.270 nan 0.000 0.583 85 D N 0.932 121.385 120.400 0.089 0.000 2.349 85 D HA -0.003 4.651 4.640 0.023 0.000 0.224 85 D C 0.744 177.103 176.300 0.098 0.000 1.029 85 D CA 0.694 54.743 54.000 0.081 0.000 0.879 85 D CB -0.205 40.626 40.800 0.052 0.000 0.906 85 D HN 0.287 nan 8.370 nan 0.000 0.528 86 D N 0.162 120.650 120.400 0.147 0.000 2.277 86 D HA -0.065 4.589 4.640 0.023 0.000 0.208 86 D C 0.586 176.964 176.300 0.130 0.000 0.962 86 D CA -0.012 54.094 54.000 0.177 0.000 0.865 86 D CB -0.106 40.857 40.800 0.271 0.000 0.939 86 D HN 0.144 nan 8.370 nan 0.000 0.510 87 F N 2.315 122.189 119.950 -0.127 0.000 2.543 87 F HA 0.210 4.750 4.527 0.021 0.000 0.375 87 F C 0.107 175.784 175.800 -0.205 0.000 1.075 87 F CA -0.006 57.735 58.000 -0.431 0.000 1.225 87 F CB 0.188 39.015 39.000 -0.288 0.000 1.099 87 F HN -0.338 nan 8.300 nan 0.000 0.561 88 R N 4.583 124.572 120.500 -0.851 0.000 2.515 88 R HA 0.601 4.955 4.340 0.023 0.000 0.278 88 R C -1.635 174.355 176.300 -0.517 0.000 1.107 88 R CA -0.924 54.801 56.100 -0.624 0.000 0.945 88 R CB 2.139 32.321 30.300 -0.197 0.000 1.219 88 R HN 0.544 nan 8.270 nan 0.000 0.434 89 V N -1.135 118.476 119.914 -0.504 0.000 2.709 89 V HA 0.510 4.644 4.120 0.023 0.000 0.308 89 V C -0.302 175.716 176.094 -0.127 0.000 1.062 89 V CA -0.956 61.213 62.300 -0.218 0.000 0.901 89 V CB 2.005 33.746 31.823 -0.136 0.000 1.003 89 V HN 0.763 nan 8.190 nan 0.000 0.425 90 D N 3.123 123.484 120.400 -0.066 0.000 2.382 90 D HA 0.066 4.720 4.640 0.023 0.000 0.240 90 D C 1.406 177.688 176.300 -0.031 0.000 1.146 90 D CA 0.717 54.690 54.000 -0.045 0.000 0.897 90 D CB 2.120 42.904 40.800 -0.028 0.000 1.197 90 D HN 0.955 nan 8.370 nan 0.000 0.432 91 S N 2.890 118.576 115.700 -0.024 0.000 2.447 91 S HA -0.156 4.328 4.470 0.023 0.000 0.233 91 S C 1.347 175.947 174.600 -0.000 0.000 1.006 91 S CA 0.421 58.614 58.200 -0.013 0.000 0.957 91 S CB -0.081 63.112 63.200 -0.012 0.000 0.773 91 S HN 0.467 nan 8.310 nan 0.000 0.507 92 N N 2.420 121.120 118.700 -0.000 0.000 2.289 92 N HA 0.107 4.861 4.740 0.023 0.000 0.184 92 N C 1.811 177.330 175.510 0.016 0.000 1.016 92 N CA 1.270 54.326 53.050 0.008 0.000 0.872 92 N CB -0.730 37.761 38.487 0.006 0.000 0.973 92 N HN 0.639 nan 8.380 nan 0.000 0.433 93 A N 1.117 123.946 122.820 0.015 0.000 1.872 93 A HA -0.078 4.256 4.320 0.023 0.000 0.214 93 A C 2.133 179.738 177.584 0.036 0.000 1.187 93 A CA 1.142 53.195 52.037 0.027 0.000 0.614 93 A CB -0.276 18.742 19.000 0.030 0.000 0.826 93 A HN 0.188 nan 8.150 nan 0.000 0.442 94 K N -0.156 120.262 120.400 0.030 0.000 2.103 94 K HA -0.089 4.245 4.320 0.023 0.000 0.207 94 K C 2.287 178.908 176.600 0.034 0.000 1.048 94 K CA 1.149 57.456 56.287 0.035 0.000 0.930 94 K CB -0.312 32.202 32.500 0.025 0.000 0.716 94 K HN 0.450 nan 8.250 nan 0.000 0.444 95 A N 1.943 124.780 122.820 0.028 0.000 1.855 95 A HA -0.196 4.138 4.320 0.023 0.000 0.215 95 A C 2.102 179.712 177.584 0.042 0.000 1.191 95 A CA 1.430 53.485 52.037 0.030 0.000 0.613 95 A CB -0.392 18.623 19.000 0.024 0.000 0.829 95 A HN 0.094 nan 8.150 nan 0.000 0.442 96 K N 0.052 120.477 120.400 0.041 0.000 2.009 96 K HA -0.129 4.205 4.320 0.023 0.000 0.210 96 K C 1.952 178.585 176.600 0.054 0.000 1.049 96 K CA 2.020 58.335 56.287 0.047 0.000 0.929 96 K CB -0.589 31.936 32.500 0.041 0.000 0.714 96 K HN 0.254 nan 8.250 nan 0.000 0.440 97 V N 1.312 121.258 119.914 0.054 0.000 2.358 97 V HA -0.213 3.921 4.120 0.023 0.000 0.246 97 V C 2.559 178.696 176.094 0.071 0.000 1.047 97 V CA 1.859 64.196 62.300 0.062 0.000 1.035 97 V CB -0.689 31.172 31.823 0.065 0.000 0.658 97 V HN 0.451 nan 8.190 nan 0.000 0.452 98 A N 0.423 123.283 122.820 0.067 0.000 1.930 98 A HA -0.051 4.283 4.320 0.023 0.000 0.217 98 A C 2.413 180.058 177.584 0.101 0.000 1.175 98 A CA 1.786 53.865 52.037 0.071 0.000 0.627 98 A CB -1.153 17.872 19.000 0.041 0.000 0.815 98 A HN 0.514 nan 8.150 nan 0.000 0.443 99 G N -0.046 108.814 108.800 0.100 0.000 2.446 99 G HA2 -0.278 3.696 3.960 0.023 0.000 0.217 99 G HA3 -0.278 3.696 3.960 0.023 0.000 0.217 99 G C 1.156 176.137 174.900 0.134 0.000 1.168 99 G CA 1.333 46.520 45.100 0.145 0.000 0.771 99 G HN 0.452 nan 8.290 nan 0.000 0.551 100 D N 0.386 120.835 120.400 0.081 0.000 2.117 100 D HA -0.038 4.616 4.640 0.023 0.000 0.198 100 D C 2.529 178.838 176.300 0.016 0.000 0.982 100 D CA 0.340 54.363 54.000 0.038 0.000 0.828 100 D CB -0.216 40.605 40.800 0.034 0.000 0.967 100 D HN 0.356 nan 8.370 nan 0.000 0.464 101 I N 0.313 120.921 120.570 0.063 0.000 2.163 101 I HA -0.283 3.901 4.170 0.023 0.000 0.243 101 I C 2.166 178.313 176.117 0.050 0.000 1.085 101 I CA 0.715 62.061 61.300 0.078 0.000 1.347 101 I CB -0.185 37.902 38.000 0.144 0.000 1.044 101 I HN -0.061 nan 8.210 nan 0.000 0.408 102 F N 1.685 121.580 119.950 -0.092 0.000 2.120 102 F HA -0.287 4.254 4.527 0.022 0.000 0.300 102 F C 2.460 178.077 175.800 -0.306 0.000 1.095 102 F CA 2.242 60.144 58.000 -0.164 0.000 1.249 102 F CB -0.500 38.446 39.000 -0.090 0.000 0.995 102 F HN 0.140 nan 8.300 nan 0.000 0.480 103 E N 0.052 119.971 120.200 -0.468 0.000 2.046 103 E HA -0.149 4.215 4.350 0.023 0.000 0.190 103 E C 2.408 178.592 176.600 -0.693 0.000 0.982 103 E CA 1.373 57.260 56.400 -0.854 0.000 0.800 103 E CB -0.262 29.224 29.700 -0.356 0.000 0.756 103 E HN 0.511 nan 8.360 nan 0.000 0.449 104 I N 0.542 120.902 120.570 -0.351 0.000 2.179 104 I HA -0.250 3.934 4.170 0.023 0.000 0.242 104 I C 2.370 178.322 176.117 -0.275 0.000 1.088 104 I CA 0.695 61.843 61.300 -0.255 0.000 1.357 104 I CB -0.104 37.816 38.000 -0.132 0.000 1.051 104 I HN 0.061 nan 8.210 nan 0.000 0.409 105 V N 0.047 119.805 119.914 -0.259 0.000 2.343 105 V HA -0.273 3.861 4.120 0.023 0.000 0.247 105 V C 2.483 178.458 176.094 -0.198 0.000 1.051 105 V CA 2.199 64.343 62.300 -0.261 0.000 1.036 105 V CB -0.631 31.020 31.823 -0.288 0.000 0.654 105 V HN 0.374 nan 8.190 nan 0.000 0.451 106 S N -0.163 115.362 115.700 -0.293 0.000 2.402 106 S HA -0.160 4.324 4.470 0.023 0.000 0.229 106 S C 2.195 176.655 174.600 -0.233 0.000 1.021 106 S CA 1.533 59.600 58.200 -0.222 0.000 0.974 106 S CB -0.235 62.651 63.200 -0.524 0.000 0.800 106 S HN 0.592 nan 8.310 nan 0.000 0.484 107 S N 1.438 116.923 115.700 -0.359 0.000 2.406 107 S HA 0.063 4.547 4.470 0.023 0.000 0.228 107 S C 2.212 176.785 174.600 -0.044 0.000 1.020 107 S CA 0.787 58.879 58.200 -0.179 0.000 0.965 107 S CB -0.322 62.757 63.200 -0.202 0.000 0.798 107 S HN 0.601 nan 8.310 nan 0.000 0.488 108 A N 1.249 124.014 122.820 -0.091 0.000 1.873 108 A HA -0.022 4.312 4.320 0.023 0.000 0.215 108 A C 2.295 179.902 177.584 0.037 0.000 1.186 108 A CA 1.366 53.376 52.037 -0.045 0.000 0.616 108 A CB -0.946 17.973 19.000 -0.134 0.000 0.823 108 A HN 0.322 nan 8.150 nan 0.000 0.442 109 V N 0.156 120.093 119.914 0.037 0.000 2.282 109 V HA -0.377 3.757 4.120 0.023 0.000 0.249 109 V C 2.642 178.833 176.094 0.161 0.000 1.057 109 V CA 2.486 64.873 62.300 0.145 0.000 1.032 109 V CB -0.803 31.101 31.823 0.135 0.000 0.645 109 V HN 0.588 nan 8.190 nan 0.000 0.447 110 M N -1.483 118.182 119.600 0.108 0.000 2.296 110 M HA -0.165 4.329 4.480 0.023 0.000 0.265 110 M C 2.109 178.558 176.300 0.248 0.000 1.064 110 M CA 1.685 57.068 55.300 0.138 0.000 1.109 110 M CB -0.351 32.167 32.600 -0.136 0.000 1.396 110 M HN 0.644 nan 8.290 nan 0.000 0.430 111 W N 1.871 123.177 121.300 0.010 0.000 2.407 111 W HA -0.154 4.522 4.660 0.028 0.000 0.305 111 W C 1.494 177.989 176.519 -0.041 0.000 1.196 111 W CA 1.494 58.846 57.345 0.013 0.000 1.311 111 W CB -0.490 28.949 29.460 -0.035 0.000 1.135 111 W HN 0.251 nan 8.180 nan 0.000 0.514 112 N N 0.424 119.151 118.700 0.044 0.000 2.166 112 N HA -0.163 4.591 4.740 0.023 0.000 0.186 112 N C 1.850 177.249 175.510 -0.185 0.000 1.019 112 N CA 2.143 54.985 53.050 -0.346 0.000 0.856 112 N CB -1.172 36.611 38.487 -1.173 0.000 0.993 112 N HN 0.044 nan 8.380 nan 0.000 0.426 113 C N 0.673 120.012 119.300 0.066 0.000 2.413 113 C HA -0.081 4.393 4.460 0.023 0.000 0.277 113 C C 2.841 177.973 174.990 0.237 0.000 1.228 113 C CA 0.875 60.017 59.018 0.206 0.000 1.731 113 C CB -1.347 26.293 27.740 -0.166 0.000 2.042 113 C HN 0.512 nan 8.230 nan 0.000 0.468 114 A N 0.366 123.244 122.820 0.097 0.000 1.940 114 A HA 0.030 4.364 4.320 0.023 0.000 0.219 114 A C 2.345 179.969 177.584 0.067 0.000 1.176 114 A CA 2.187 54.251 52.037 0.044 0.000 0.631 114 A CB -0.884 18.112 19.000 -0.007 0.000 0.814 114 A HN 0.623 nan 8.150 nan 0.000 0.446 115 A N -0.372 122.403 122.820 -0.075 0.000 1.933 115 A HA -0.148 4.186 4.320 0.023 0.000 0.218 115 A C 2.235 179.842 177.584 0.038 0.000 1.175 115 A CA 1.756 53.753 52.037 -0.067 0.000 0.628 115 A CB -0.421 18.485 19.000 -0.155 0.000 0.814 115 A HN 0.588 nan 8.150 nan 0.000 0.444 116 R N -1.496 119.059 120.500 0.092 0.000 2.093 116 R HA -0.114 4.240 4.340 0.023 0.000 0.224 116 R C 2.114 178.513 176.300 0.165 0.000 1.101 116 R CA 1.142 57.259 56.100 0.028 0.000 0.979 116 R CB -0.413 29.853 30.300 -0.056 0.000 0.877 116 R HN 0.788 nan 8.270 nan 0.000 0.441 117 W N 2.058 123.462 121.300 0.173 0.000 2.353 117 W HA -0.205 4.469 4.660 0.024 0.000 0.319 117 W C 0.977 177.557 176.519 0.101 0.000 1.207 117 W CA 1.644 59.115 57.345 0.210 0.000 1.291 117 W CB -0.615 28.930 29.460 0.142 0.000 1.159 117 W HN 0.156 nan 8.180 nan 0.000 0.478 118 N N 0.572 119.428 118.700 0.259 0.000 2.137 118 N HA -0.193 4.561 4.740 0.023 0.000 0.190 118 N C 1.940 177.453 175.510 0.005 0.000 1.017 118 N CA 1.868 54.983 53.050 0.107 0.000 0.859 118 N CB -1.040 37.534 38.487 0.144 0.000 1.002 118 N HN 0.086 nan 8.380 nan 0.000 0.428 119 S N 0.609 116.322 115.700 0.021 0.000 2.353 119 S HA -0.085 4.399 4.470 0.023 0.000 0.222 119 S C 1.856 176.439 174.600 -0.028 0.000 1.035 119 S CA 0.787 58.986 58.200 -0.002 0.000 1.025 119 S CB -0.334 62.860 63.200 -0.009 0.000 0.902 119 S HN 0.251 nan 8.310 nan 0.000 0.440 120 L N 1.309 122.513 121.223 -0.031 0.000 2.083 120 L HA 0.038 4.392 4.340 0.023 0.000 0.209 120 L C 2.179 178.915 176.870 -0.223 0.000 1.083 120 L CA 1.669 56.462 54.840 -0.080 0.000 0.752 120 L CB -0.522 41.522 42.059 -0.025 0.000 0.899 120 L HN 0.290 nan 8.230 nan 0.000 0.433 121 M N -1.601 117.798 119.600 -0.336 0.000 2.279 121 M HA -0.085 4.409 4.480 0.023 0.000 0.264 121 M C 2.018 178.228 176.300 -0.151 0.000 1.062 121 M CA 1.102 56.213 55.300 -0.316 0.000 1.099 121 M CB -0.933 31.488 32.600 -0.300 0.000 1.394 121 M HN 0.169 nan 8.290 nan 0.000 0.426 122 V N -0.717 119.140 119.914 -0.096 0.000 3.542 122 V HA 0.280 4.414 4.120 0.023 0.000 0.296 122 V C 1.212 177.281 176.094 -0.041 0.000 1.364 122 V CA 0.971 63.243 62.300 -0.048 0.000 1.118 122 V CB -0.045 31.771 31.823 -0.012 0.000 0.972 122 V HN 0.709 nan 8.190 nan 0.000 0.430 123 G N 0.484 109.250 108.800 -0.056 0.000 2.176 123 G HA2 -0.216 3.758 3.960 0.023 0.000 0.232 123 G HA3 -0.216 3.758 3.960 0.023 0.000 0.232 123 G C 0.377 175.262 174.900 -0.025 0.000 0.986 123 G CA 0.318 45.392 45.100 -0.043 0.000 0.643 123 G HN 0.542 nan 8.290 nan 0.000 0.522 124 E N 0.554 120.744 120.200 -0.018 0.000 2.445 124 E HA 0.413 4.777 4.350 0.023 0.000 0.189 124 E C 1.606 178.212 176.600 0.010 0.000 1.069 124 E CA 0.343 56.740 56.400 -0.005 0.000 0.871 124 E CB 0.140 29.838 29.700 -0.004 0.000 0.991 124 E HN 1.434 nan 8.360 nan 0.000 0.481 125 G N 1.725 110.536 108.800 0.020 0.000 2.750 125 G HA2 -0.299 3.676 3.960 0.023 0.000 0.228 125 G HA3 -0.299 3.676 3.960 0.023 0.000 0.228 125 G C -1.142 173.847 174.900 0.149 0.000 1.367 125 G CA -0.288 44.852 45.100 0.066 0.000 0.871 125 G HN 0.310 nan 8.290 nan 0.000 0.560 126 W N 1.955 123.214 121.300 -0.069 0.000 2.361 126 W HA 0.628 5.302 4.660 0.023 0.000 0.314 126 W C 0.397 176.902 176.519 -0.023 0.000 1.041 126 W CA -1.061 56.243 57.345 -0.068 0.000 1.241 126 W CB 0.882 30.288 29.460 -0.089 0.000 1.279 126 W HN 0.722 nan 8.180 nan 0.000 0.436 127 R N 2.076 122.292 120.500 -0.473 0.000 2.643 127 R HA 0.003 4.357 4.340 0.023 0.000 0.270 127 R C 1.305 177.369 176.300 -0.393 0.000 1.061 127 R CA 0.774 56.666 56.100 -0.348 0.000 1.107 127 R CB 0.856 30.985 30.300 -0.286 0.000 0.999 127 R HN 0.549 nan 8.270 nan 0.000 0.460 128 S N 0.435 116.052 115.700 -0.138 0.000 2.578 128 S HA 0.104 4.588 4.470 0.023 0.000 0.228 128 S C 0.130 174.724 174.600 -0.011 0.000 1.022 128 S CA -0.410 57.767 58.200 -0.038 0.000 0.967 128 S CB 0.684 63.895 63.200 0.018 0.000 0.914 128 S HN 0.413 nan 8.310 nan 0.000 0.515 129 Q N 2.504 122.299 119.800 -0.007 0.000 2.339 129 Q HA 0.565 4.919 4.340 0.023 0.000 0.268 129 Q C -2.815 173.233 176.000 0.081 0.000 1.027 129 Q CA -1.665 54.152 55.803 0.024 0.000 0.759 129 Q CB 1.532 30.283 28.738 0.023 0.000 1.244 129 Q HN 0.248 nan 8.270 nan 0.000 0.464 130 P HA 0.272 nan 4.420 nan 0.000 0.274 130 P C -0.397 176.883 177.300 -0.032 0.000 1.260 130 P CA -0.294 62.793 63.100 -0.021 0.000 0.793 130 P CB 0.558 32.198 31.700 -0.101 0.000 1.048 131 R N 0.704 121.122 120.500 -0.136 0.000 2.198 131 R HA 0.429 4.783 4.340 0.023 0.000 0.339 131 R C -0.946 175.270 176.300 -0.139 0.000 1.020 131 R CA -0.275 55.794 56.100 -0.051 0.000 0.864 131 R CB -0.876 29.411 30.300 -0.022 0.000 1.105 131 R HN 0.529 nan 8.270 nan 0.000 0.463 132 Y N 0.407 120.822 120.300 0.192 0.000 2.509 132 Y HA 0.463 5.027 4.550 0.024 0.000 0.341 132 Y C 0.997 177.070 175.900 0.288 0.000 1.038 132 Y CA -0.619 57.631 58.100 0.250 0.000 1.089 132 Y CB 2.490 41.147 38.460 0.329 0.000 1.241 132 Y HN 0.669 nan 8.280 nan 0.000 0.468 133 S N 1.717 117.586 115.700 0.281 0.000 2.554 133 S HA -0.027 4.457 4.470 0.023 0.000 0.290 133 S C 0.118 174.581 174.600 -0.230 0.000 1.309 133 S CA -0.144 58.087 58.200 0.052 0.000 1.047 133 S CB 0.075 63.292 63.200 0.029 0.000 0.828 133 S HN 0.500 nan 8.310 nan 0.000 0.509 134 R N 3.032 123.248 120.500 -0.473 0.000 2.221 134 R HA 0.281 4.635 4.340 0.023 0.000 0.327 134 R C -2.596 173.251 176.300 -0.754 0.000 1.033 134 R CA -1.749 53.699 56.100 -1.087 0.000 0.887 134 R CB 0.224 30.063 30.300 -0.767 0.000 1.057 134 R HN 0.321 nan 8.270 nan 0.000 0.455 135 P HA -0.031 nan 4.420 nan 0.000 0.265 135 P C 0.311 177.410 177.300 -0.336 0.000 1.187 135 P CA 0.153 62.988 63.100 -0.441 0.000 0.766 135 P CB 0.894 32.367 31.700 -0.380 0.000 0.820 136 T N -0.365 114.073 114.554 -0.192 0.000 3.065 136 T HA 0.083 4.447 4.350 0.023 0.000 0.252 136 T C 0.711 175.334 174.700 -0.129 0.000 1.099 136 T CA -0.159 61.849 62.100 -0.153 0.000 1.063 136 T CB -0.337 68.470 68.868 -0.102 0.000 0.948 136 T HN 0.156 nan 8.240 nan 0.000 0.506 137 L N 3.202 124.358 121.223 -0.110 0.000 2.485 137 L HA 0.358 4.712 4.340 0.023 0.000 0.275 137 L C 0.531 177.316 176.870 -0.141 0.000 1.207 137 L CA -0.037 54.755 54.840 -0.081 0.000 0.855 137 L CB 0.703 42.771 42.059 0.016 0.000 1.114 137 L HN 0.218 nan 8.230 nan 0.000 0.485 138 S N 6.207 121.844 115.700 -0.105 0.000 2.481 138 S HA 0.323 4.807 4.470 0.023 0.000 0.282 138 S C -2.182 172.336 174.600 -0.135 0.000 1.243 138 S CA -1.127 57.006 58.200 -0.111 0.000 1.078 138 S CB -0.013 63.142 63.200 -0.075 0.000 0.916 138 S HN 0.562 nan 8.310 nan 0.000 0.495 139 P HA 0.237 nan 4.420 nan 0.000 0.269 139 P C -1.026 176.198 177.300 -0.126 0.000 1.209 139 P CA -0.074 62.908 63.100 -0.196 0.000 0.776 139 P CB 0.844 32.433 31.700 -0.185 0.000 0.876 140 S N 2.355 117.984 115.700 -0.118 0.000 2.548 140 S HA 0.419 4.903 4.470 0.023 0.000 0.278 140 S C -2.415 172.155 174.600 -0.051 0.000 1.150 140 S CA -1.215 56.945 58.200 -0.066 0.000 0.907 140 S CB 1.117 64.292 63.200 -0.041 0.000 1.108 140 S HN 0.055 nan 8.310 nan 0.000 0.459 141 P HA 0.009 nan 4.420 nan 0.000 0.221 141 P C 1.005 178.308 177.300 0.005 0.000 1.145 141 P CA 0.747 63.840 63.100 -0.012 0.000 0.795 141 P CB 0.112 31.810 31.700 -0.004 0.000 0.775 142 R N -0.863 119.639 120.500 0.003 0.000 2.328 142 R HA 0.028 4.382 4.340 0.023 0.000 0.207 142 R C 1.647 177.966 176.300 0.031 0.000 1.056 142 R CA 0.762 56.869 56.100 0.012 0.000 1.016 142 R CB -0.629 29.674 30.300 0.004 0.000 0.872 142 R HN 0.189 nan 8.270 nan 0.000 0.471 143 R N -0.465 120.068 120.500 0.055 0.000 2.468 143 R HA 0.170 4.524 4.340 0.023 0.000 0.280 143 R C -0.127 176.344 176.300 0.285 0.000 0.963 143 R CA -0.124 56.061 56.100 0.141 0.000 1.083 143 R CB 0.482 30.870 30.300 0.148 0.000 1.200 143 R HN 0.230 nan 8.270 nan 0.000 0.541 144 Q N 0.891 120.792 119.800 0.169 0.000 2.394 144 Q HA 0.222 4.576 4.340 0.023 0.000 0.248 144 Q C -0.161 175.895 176.000 0.092 0.000 0.992 144 Q CA -0.125 55.795 55.803 0.195 0.000 0.888 144 Q CB 1.546 30.328 28.738 0.073 0.000 1.257 144 Q HN 0.029 nan 8.270 nan 0.000 0.462 145 V N -2.056 117.896 119.914 0.064 0.000 3.126 145 V HA 0.978 5.112 4.120 0.023 0.000 0.314 145 V C -1.030 174.969 176.094 -0.158 0.000 1.138 145 V CA -1.103 61.153 62.300 -0.072 0.000 1.034 145 V CB 1.748 33.522 31.823 -0.082 0.000 1.075 145 V HN 0.789 nan 8.190 nan 0.000 0.442 146 A N 1.075 123.770 122.820 -0.208 0.000 2.355 146 A HA 0.848 5.182 4.320 0.023 0.000 0.317 146 A C -0.859 176.696 177.584 -0.049 0.000 1.094 146 A CA -0.698 51.196 52.037 -0.238 0.000 0.764 146 A CB 1.840 20.519 19.000 -0.535 0.000 1.230 146 A HN 1.262 nan 8.150 nan 0.000 0.448 147 V N 3.514 123.457 119.914 0.049 0.000 2.328 147 V HA 0.331 4.465 4.120 0.023 0.000 0.278 147 V C -0.509 175.741 176.094 0.260 0.000 1.021 147 V CA -0.067 62.318 62.300 0.142 0.000 0.838 147 V CB 0.796 32.735 31.823 0.193 0.000 0.999 147 V HN 0.695 nan 8.190 nan 0.000 0.447 148 L N 5.099 126.396 121.223 0.122 0.000 2.301 148 L HA 0.467 4.821 4.340 0.023 0.000 0.278 148 L C 0.385 177.266 176.870 0.018 0.000 1.022 148 L CA -0.395 54.518 54.840 0.122 0.000 0.854 148 L CB 1.094 43.192 42.059 0.065 0.000 1.226 148 L HN 0.529 nan 8.230 nan 0.000 0.429 149 N N 4.995 123.719 118.700 0.039 0.000 2.416 149 N HA 0.166 4.920 4.740 0.023 0.000 0.265 149 N C -0.715 174.704 175.510 -0.153 0.000 1.195 149 N CA 0.023 53.043 53.050 -0.050 0.000 0.943 149 N CB 0.554 39.009 38.487 -0.053 0.000 1.115 149 N HN 0.502 nan 8.380 nan 0.000 0.481 150 L N 5.116 126.174 121.223 -0.274 0.000 2.350 150 L HA 0.441 4.795 4.340 0.023 0.000 0.275 150 L C -1.719 174.901 176.870 -0.417 0.000 1.099 150 L CA -1.731 52.760 54.840 -0.582 0.000 0.808 150 L CB 0.931 42.626 42.059 -0.607 0.000 1.149 150 L HN 0.418 nan 8.230 nan 0.000 0.442 151 P HA 0.252 nan 4.420 nan 0.000 0.278 151 P C -0.929 176.335 177.300 -0.060 0.000 1.266 151 P CA -0.821 62.143 63.100 -0.227 0.000 0.807 151 P CB 0.563 32.129 31.700 -0.224 0.000 1.094 152 R N 0.332 120.830 120.500 -0.005 0.000 2.570 152 R HA 0.178 4.532 4.340 0.023 0.000 0.277 152 R C 0.661 177.001 176.300 0.067 0.000 1.039 152 R CA 0.639 56.763 56.100 0.039 0.000 1.065 152 R CB -0.405 29.917 30.300 0.037 0.000 0.964 152 R HN 0.590 nan 8.270 nan 0.000 0.428 153 S N 1.079 116.831 115.700 0.086 0.000 2.659 153 S HA -0.196 4.288 4.470 0.023 0.000 0.264 153 S C -0.097 174.563 174.600 0.100 0.000 1.310 153 S CA 0.408 58.656 58.200 0.080 0.000 1.262 153 S CB -1.052 62.185 63.200 0.061 0.000 1.548 153 S HN 0.560 nan 8.310 nan 0.000 0.657 154 F N 2.983 122.911 119.950 -0.036 0.000 2.418 154 F HA 0.507 5.043 4.527 0.015 0.000 0.341 154 F C 0.328 176.124 175.800 -0.007 0.000 1.120 154 F CA -0.036 57.932 58.000 -0.053 0.000 1.232 154 F CB 0.678 39.599 39.000 -0.132 0.000 1.175 154 F HN 0.149 nan 8.300 nan 0.000 0.569 155 D N 6.451 126.413 120.400 -0.730 0.000 2.440 155 D HA 0.059 4.713 4.640 0.023 0.000 0.239 155 D C 0.872 176.732 176.300 -0.733 0.000 1.084 155 D CA -0.575 53.101 54.000 -0.540 0.000 0.843 155 D CB 0.501 41.035 40.800 -0.442 0.000 1.097 155 D HN 0.726 nan 8.370 nan 0.000 0.531 156 W N 3.524 124.716 121.300 -0.179 0.000 2.421 156 W HA -0.115 4.558 4.660 0.021 0.000 0.270 156 W C 0.529 177.034 176.519 -0.023 0.000 1.233 156 W CA 0.093 57.476 57.345 0.063 0.000 1.226 156 W CB -0.963 28.591 29.460 0.156 0.000 1.121 156 W HN 0.152 nan 8.180 nan 0.000 0.579 157 V N 2.840 122.335 119.914 -0.699 0.000 2.688 157 V HA -0.325 3.809 4.120 0.023 0.000 0.256 157 V C 2.871 178.843 176.094 -0.202 0.000 1.084 157 V CA 2.589 64.547 62.300 -0.569 0.000 1.103 157 V CB -1.108 30.295 31.823 -0.699 0.000 0.688 157 V HN 0.415 nan 8.190 nan 0.000 0.480 158 S N -0.667 114.889 115.700 -0.239 0.000 2.555 158 S HA 0.023 4.507 4.470 0.023 0.000 0.230 158 S C 1.734 176.380 174.600 0.077 0.000 0.978 158 S CA 0.753 58.873 58.200 -0.133 0.000 0.934 158 S CB -0.402 62.631 63.200 -0.279 0.000 0.766 158 S HN 0.564 nan 8.310 nan 0.000 0.533 159 L N 0.475 121.817 121.223 0.198 0.000 2.156 159 L HA 0.205 4.559 4.340 0.023 0.000 0.208 159 L C 1.095 178.064 176.870 0.164 0.000 1.095 159 L CA 0.390 55.384 54.840 0.256 0.000 0.770 159 L CB -0.498 41.753 42.059 0.321 0.000 0.914 159 L HN 0.291 nan 8.230 nan 0.000 0.439 160 L N 0.684 121.991 121.223 0.139 0.000 2.467 160 L HA 0.066 4.420 4.340 0.023 0.000 0.270 160 L C 0.326 177.240 176.870 0.073 0.000 1.205 160 L CA -0.456 54.449 54.840 0.107 0.000 0.828 160 L CB 0.594 42.711 42.059 0.097 0.000 1.101 160 L HN -0.084 nan 8.230 nan 0.000 0.479 161 V N 0.304 120.257 119.914 0.065 0.000 2.999 161 V HA 0.040 4.174 4.120 0.023 0.000 0.307 161 V C -1.762 174.354 176.094 0.037 0.000 1.084 161 V CA -1.016 61.315 62.300 0.052 0.000 1.155 161 V CB -0.050 31.801 31.823 0.047 0.000 0.975 161 V HN 0.647 nan 8.190 nan 0.000 0.490 162 P HA -0.107 nan 4.420 nan 0.000 0.216 162 P C 1.413 178.723 177.300 0.018 0.000 1.150 162 P CA 1.602 64.715 63.100 0.021 0.000 0.837 162 P CB 0.140 31.854 31.700 0.022 0.000 0.786 163 E N -0.870 119.342 120.200 0.021 0.000 2.118 163 E HA -0.134 4.230 4.350 0.023 0.000 0.195 163 E C 2.089 178.700 176.600 0.019 0.000 0.992 163 E CA 1.464 57.875 56.400 0.019 0.000 0.804 163 E CB -0.968 28.744 29.700 0.020 0.000 0.741 163 E HN 0.171 nan 8.360 nan 0.000 0.458 164 S N 0.321 116.035 115.700 0.023 0.000 2.377 164 S HA -0.108 4.376 4.470 0.023 0.000 0.223 164 S C 1.837 176.444 174.600 0.012 0.000 1.030 164 S CA 0.666 58.880 58.200 0.024 0.000 0.970 164 S CB -0.101 63.123 63.200 0.039 0.000 0.830 164 S HN 0.275 nan 8.310 nan 0.000 0.473 165 Q N 0.840 120.642 119.800 0.003 0.000 2.181 165 Q HA -0.181 4.173 4.340 0.023 0.000 0.205 165 Q C 1.970 177.965 176.000 -0.009 0.000 0.980 165 Q CA 1.194 56.985 55.803 -0.021 0.000 0.862 165 Q CB -0.213 28.509 28.738 -0.027 0.000 0.905 165 Q HN 0.613 nan 8.270 nan 0.000 0.429 166 E N 0.025 120.228 120.200 0.005 0.000 2.051 166 E HA -0.169 4.195 4.350 0.023 0.000 0.192 166 E C 2.089 178.704 176.600 0.026 0.000 0.991 166 E CA 1.410 57.818 56.400 0.012 0.000 0.799 166 E CB 0.027 29.736 29.700 0.015 0.000 0.748 166 E HN 0.123 nan 8.360 nan 0.000 0.449 167 V N 1.209 121.139 119.914 0.027 0.000 2.407 167 V HA -0.251 3.883 4.120 0.023 0.000 0.248 167 V C 2.162 178.301 176.094 0.075 0.000 1.055 167 V CA 1.466 63.791 62.300 0.041 0.000 1.049 167 V CB -0.360 31.474 31.823 0.019 0.000 0.662 167 V HN 0.266 nan 8.190 nan 0.000 0.455 168 I N -0.003 120.600 120.570 0.054 0.000 2.286 168 I HA -0.166 4.018 4.170 0.023 0.000 0.245 168 I C 2.605 178.794 176.117 0.119 0.000 1.104 168 I CA 1.481 62.837 61.300 0.094 0.000 1.397 168 I CB -0.229 37.775 38.000 0.006 0.000 1.072 168 I HN 0.332 nan 8.210 nan 0.000 0.417 169 E N 1.457 121.684 120.200 0.045 0.000 2.106 169 E HA -0.288 4.076 4.350 0.023 0.000 0.192 169 E C 1.973 178.592 176.600 0.033 0.000 0.984 169 E CA 1.641 58.053 56.400 0.020 0.000 0.806 169 E CB -0.168 29.528 29.700 -0.007 0.000 0.750 169 E HN 0.479 nan 8.360 nan 0.000 0.458 170 E N -0.970 119.264 120.200 0.056 0.000 2.077 170 E HA -0.207 4.157 4.350 0.023 0.000 0.193 170 E C 1.910 178.565 176.600 0.092 0.000 0.989 170 E CA 1.160 57.595 56.400 0.058 0.000 0.800 170 E CB -0.421 29.315 29.700 0.061 0.000 0.746 170 E HN 0.392 nan 8.360 nan 0.000 0.452 171 F N 1.540 121.485 119.950 -0.008 0.000 2.102 171 F HA -0.087 4.454 4.527 0.022 0.000 0.298 171 F C 2.236 178.033 175.800 -0.005 0.000 1.105 171 F CA 1.673 59.671 58.000 -0.003 0.000 1.239 171 F CB -0.154 38.845 39.000 -0.002 0.000 0.991 171 F HN -0.121 nan 8.300 nan 0.000 0.474 172 R N 0.125 120.526 120.500 -0.165 0.000 2.120 172 R HA -0.078 4.276 4.340 0.023 0.000 0.234 172 R C 2.479 178.659 176.300 -0.200 0.000 1.123 172 R CA 1.054 56.999 56.100 -0.257 0.000 0.975 172 R CB -0.739 29.511 30.300 -0.084 0.000 0.866 172 R HN 0.417 nan 8.270 nan 0.000 0.446 173 A N 0.641 123.392 122.820 -0.116 0.000 1.902 173 A HA -0.097 4.237 4.320 0.023 0.000 0.217 173 A C 2.385 179.906 177.584 -0.105 0.000 1.181 173 A CA 1.756 53.742 52.037 -0.084 0.000 0.623 173 A CB -1.226 17.748 19.000 -0.043 0.000 0.818 173 A HN 0.462 nan 8.150 nan 0.000 0.443 174 G N -0.118 108.605 108.800 -0.128 0.000 2.469 174 G HA2 -0.225 3.749 3.960 0.023 0.000 0.219 174 G HA3 -0.225 3.749 3.960 0.023 0.000 0.219 174 G C 1.548 176.350 174.900 -0.164 0.000 1.150 174 G CA 1.170 46.195 45.100 -0.125 0.000 0.763 174 G HN 0.450 nan 8.290 nan 0.000 0.561 175 L N -0.412 120.650 121.223 -0.267 0.000 2.093 175 L HA 0.010 4.364 4.340 0.023 0.000 0.208 175 L C 3.152 179.940 176.870 -0.137 0.000 1.085 175 L CA 0.763 55.460 54.840 -0.237 0.000 0.755 175 L CB -0.316 41.543 42.059 -0.334 0.000 0.904 175 L HN 0.148 nan 8.230 nan 0.000 0.435 176 R N 0.323 120.750 120.500 -0.121 0.000 2.152 176 R HA -0.195 4.159 4.340 0.023 0.000 0.232 176 R C 2.177 178.441 176.300 -0.060 0.000 1.117 176 R CA 0.989 57.042 56.100 -0.078 0.000 0.981 176 R CB -0.299 29.961 30.300 -0.067 0.000 0.870 176 R HN 0.290 nan 8.270 nan 0.000 0.451 177 K N 1.185 121.548 120.400 -0.062 0.000 2.360 177 K HA -0.164 4.170 4.320 0.023 0.000 0.201 177 K C -0.070 176.508 176.600 -0.038 0.000 1.046 177 K CA 1.741 58.001 56.287 -0.044 0.000 0.940 177 K CB 0.186 32.661 32.500 -0.042 0.000 0.748 177 K HN 0.084 nan 8.250 nan 0.000 0.465 178 D N -1.638 118.735 120.400 -0.045 0.000 2.501 178 D HA 0.195 4.849 4.640 0.023 0.000 0.224 178 D C 0.493 176.774 176.300 -0.031 0.000 1.202 178 D CA 0.570 54.549 54.000 -0.035 0.000 0.829 178 D CB 1.262 42.042 40.800 -0.034 0.000 1.023 178 D HN 0.322 nan 8.370 nan 0.000 0.499 179 G N 0.348 109.128 108.800 -0.034 0.000 2.225 179 G HA2 -0.279 3.695 3.960 0.023 0.000 0.254 179 G HA3 -0.279 3.695 3.960 0.023 0.000 0.254 179 G C 0.213 175.095 174.900 -0.030 0.000 0.988 179 G CA 0.247 45.330 45.100 -0.028 0.000 0.625 179 G HN 0.344 nan 8.290 nan 0.000 0.527 180 L N 0.219 121.419 121.223 -0.039 0.000 2.399 180 L HA 0.824 5.178 4.340 0.023 0.000 0.265 180 L C 1.089 177.928 176.870 -0.051 0.000 1.089 180 L CA -0.422 54.396 54.840 -0.036 0.000 0.802 180 L CB 1.229 43.266 42.059 -0.035 0.000 1.180 180 L HN 0.257 nan 8.230 nan 0.000 0.454 181 G N 0.290 109.071 108.800 -0.032 0.000 3.211 181 G HA2 0.671 4.645 3.960 0.023 0.000 0.262 181 G HA3 0.671 4.645 3.960 0.023 0.000 0.262 181 G C -1.590 173.310 174.900 -0.001 0.000 1.352 181 G CA -0.426 44.653 45.100 -0.036 0.000 1.004 181 G HN 0.392 nan 8.290 nan 0.000 0.559 182 L N 0.923 122.159 121.223 0.022 0.000 2.400 182 L HA 0.405 4.759 4.340 0.023 0.000 0.261 182 L C -2.390 174.531 176.870 0.084 0.000 1.554 182 L CA -1.033 53.864 54.840 0.095 0.000 0.774 182 L CB 0.893 43.048 42.059 0.159 0.000 0.964 182 L HN 0.254 nan 8.230 nan 0.000 0.524 183 P HA 0.365 nan 4.420 nan 0.000 0.270 183 P C -0.715 176.628 177.300 0.071 0.000 1.227 183 P CA 0.107 63.235 63.100 0.046 0.000 0.788 183 P CB 0.485 32.220 31.700 0.059 0.000 0.926 184 T N -2.778 111.769 114.554 -0.012 0.000 2.886 184 T HA 0.560 4.924 4.350 0.023 0.000 0.292 184 T C 0.113 174.824 174.700 0.018 0.000 1.012 184 T CA -0.556 61.539 62.100 -0.009 0.000 0.982 184 T CB 1.848 70.487 68.868 -0.382 0.000 1.018 184 T HN 0.240 nan 8.240 nan 0.000 0.451 185 S N 1.293 117.116 115.700 0.205 0.000 3.325 185 S HA 0.802 5.286 4.470 0.023 0.000 0.174 185 S C -0.014 174.804 174.600 0.363 0.000 0.791 185 S CA 0.150 58.475 58.200 0.210 0.000 1.138 185 S CB 0.614 63.944 63.200 0.217 0.000 0.696 185 S HN 1.184 nan 8.310 nan 0.000 0.698 186 T N 1.660 116.452 114.554 0.397 0.000 3.033 186 T HA 0.471 4.835 4.350 0.023 0.000 0.362 186 T C -3.154 171.696 174.700 0.251 0.000 1.723 186 T CA -0.970 61.378 62.100 0.412 0.000 1.110 186 T CB 1.330 70.438 68.868 0.401 0.000 1.515 186 T HN 0.307 nan 8.240 nan 0.000 0.484 187 P HA 0.449 nan 4.420 nan 0.000 0.279 187 P C 0.124 177.408 177.300 -0.027 0.000 1.276 187 P CA -0.166 62.935 63.100 0.003 0.000 0.801 187 P CB 0.781 32.246 31.700 -0.391 0.000 1.127 188 D N -0.871 119.493 120.400 -0.060 0.000 2.224 188 D HA 0.030 4.684 4.640 0.023 0.000 0.205 188 D C 0.593 176.852 176.300 -0.068 0.000 0.965 188 D CA 1.206 55.198 54.000 -0.013 0.000 0.852 188 D CB 0.320 41.194 40.800 0.123 0.000 0.947 188 D HN 0.206 nan 8.370 nan 0.000 0.494 189 L N -0.643 120.476 121.223 -0.174 0.000 2.505 189 L HA 0.553 4.907 4.340 0.023 0.000 0.259 189 L C -2.133 174.572 176.870 -0.275 0.000 0.952 189 L CA -0.615 54.120 54.840 -0.175 0.000 0.840 189 L CB 2.121 44.133 42.059 -0.080 0.000 1.358 189 L HN -0.192 nan 8.230 nan 0.000 0.409 190 A N 3.850 126.549 122.820 -0.202 0.000 2.393 190 A HA 0.793 5.127 4.320 0.023 0.000 0.306 190 A C -1.503 175.999 177.584 -0.136 0.000 1.050 190 A CA -0.510 51.405 52.037 -0.203 0.000 0.724 190 A CB 1.981 20.901 19.000 -0.134 0.000 1.248 190 A HN 0.419 nan 8.150 nan 0.000 0.424 191 V N 2.919 122.751 119.914 -0.137 0.000 2.370 191 V HA 0.576 4.710 4.120 0.023 0.000 0.283 191 V C 0.034 176.104 176.094 -0.040 0.000 1.023 191 V CA -0.416 61.855 62.300 -0.050 0.000 0.857 191 V CB 1.144 32.984 31.823 0.028 0.000 0.985 191 V HN 1.015 nan 8.190 nan 0.000 0.443 192 V N 3.025 122.907 119.914 -0.053 0.000 2.769 192 V HA 0.693 4.827 4.120 0.023 0.000 0.312 192 V C -0.084 175.955 176.094 -0.091 0.000 1.061 192 V CA -0.998 61.262 62.300 -0.067 0.000 0.931 192 V CB 1.704 33.483 31.823 -0.073 0.000 1.010 192 V HN 0.452 nan 8.190 nan 0.000 0.433 193 V N 4.122 123.994 119.914 -0.070 0.000 2.694 193 V HA 0.049 4.183 4.120 0.023 0.000 0.306 193 V C 0.547 176.565 176.094 -0.126 0.000 1.054 193 V CA 0.090 62.346 62.300 -0.072 0.000 1.161 193 V CB 0.724 32.524 31.823 -0.038 0.000 0.916 193 V HN 0.800 nan 8.190 nan 0.000 0.490 194 L N 8.938 130.064 121.223 -0.162 0.000 2.455 194 L HA 0.337 4.691 4.340 0.023 0.000 0.272 194 L C -2.061 174.737 176.870 -0.120 0.000 1.174 194 L CA -0.858 53.818 54.840 -0.274 0.000 0.869 194 L CB 0.597 42.466 42.059 -0.316 0.000 1.130 194 L HN 0.468 nan 8.230 nan 0.000 0.474 195 P HA 0.036 nan 4.420 nan 0.000 0.269 195 P C 0.229 177.609 177.300 0.133 0.000 1.215 195 P CA -0.170 62.983 63.100 0.087 0.000 0.780 195 P CB 0.554 32.387 31.700 0.221 0.000 0.898 196 E N 1.352 121.598 120.200 0.078 0.000 2.070 196 E HA -0.299 4.065 4.350 0.023 0.000 0.197 196 E C 1.233 177.854 176.600 0.035 0.000 1.004 196 E CA 1.771 58.198 56.400 0.045 0.000 0.805 196 E CB -0.163 29.551 29.700 0.023 0.000 0.744 196 E HN 0.440 nan 8.360 nan 0.000 0.451 197 E N -0.417 119.783 120.200 -0.000 0.000 2.171 197 E HA -0.193 4.171 4.350 0.023 0.000 0.197 197 E C 1.507 177.990 176.600 -0.194 0.000 0.997 197 E CA 1.372 57.681 56.400 -0.151 0.000 0.810 197 E CB -0.265 29.245 29.700 -0.317 0.000 0.738 197 E HN 0.386 nan 8.360 nan 0.000 0.467 198 F N 0.585 120.542 119.950 0.011 0.000 2.765 198 F HA 0.114 4.656 4.527 0.024 0.000 0.302 198 F C 1.613 177.436 175.800 0.038 0.000 1.111 198 F CA 0.218 58.248 58.000 0.050 0.000 1.359 198 F CB 0.084 39.040 39.000 -0.074 0.000 1.097 198 F HN -0.080 nan 8.300 nan 0.000 0.577 199 Q N -0.065 119.818 119.800 0.138 0.000 2.515 199 Q HA -0.107 4.247 4.340 0.023 0.000 0.214 199 Q C 0.649 176.703 176.000 0.090 0.000 0.971 199 Q CA 0.473 56.329 55.803 0.088 0.000 0.952 199 Q CB -0.254 28.511 28.738 0.045 0.000 0.999 199 Q HN 0.200 nan 8.270 nan 0.000 0.524 200 N N 0.413 119.179 118.700 0.110 0.000 2.377 200 N HA 0.030 4.784 4.740 0.023 0.000 0.259 200 N C -1.649 173.945 175.510 0.140 0.000 1.332 200 N CA -0.059 53.051 53.050 0.100 0.000 0.877 200 N CB 0.737 39.256 38.487 0.054 0.000 1.299 200 N HN -0.067 nan 8.380 nan 0.000 0.501 201 D N 0.748 121.300 120.400 0.252 0.000 2.280 201 D HA 0.133 4.787 4.640 0.023 0.000 0.243 201 D C 0.875 177.317 176.300 0.237 0.000 1.129 201 D CA -0.085 54.082 54.000 0.278 0.000 0.848 201 D CB 1.253 42.323 40.800 0.450 0.000 1.107 201 D HN 0.245 nan 8.370 nan 0.000 0.471 202 E N 1.745 122.013 120.200 0.113 0.000 2.267 202 E HA -0.216 4.148 4.350 0.023 0.000 0.197 202 E C 1.707 178.316 176.600 0.015 0.000 0.998 202 E CA 0.556 56.995 56.400 0.064 0.000 0.830 202 E CB 0.075 29.794 29.700 0.032 0.000 0.751 202 E HN 0.529 nan 8.360 nan 0.000 0.491 203 M N -0.168 119.388 119.600 -0.074 0.000 2.159 203 M HA -0.168 4.326 4.480 0.023 0.000 0.263 203 M C 1.004 177.115 176.300 -0.314 0.000 1.063 203 M CA 1.680 56.831 55.300 -0.248 0.000 1.110 203 M CB -0.135 32.202 32.600 -0.438 0.000 1.374 203 M HN 0.146 nan 8.290 nan 0.000 0.411 204 W N 0.762 122.063 121.300 0.002 0.000 3.077 204 W HA 0.059 4.731 4.660 0.021 0.000 0.245 204 W C 1.246 177.671 176.519 -0.157 0.000 1.316 204 W CA 0.014 57.279 57.345 -0.132 0.000 1.537 204 W CB 0.039 29.446 29.460 -0.087 0.000 1.131 204 W HN 0.216 nan 8.180 nan 0.000 0.695 205 R N -0.116 120.423 120.500 0.065 0.000 2.572 205 R HA 0.164 4.518 4.340 0.023 0.000 0.370 205 R C -0.382 175.919 176.300 0.001 0.000 1.005 205 R CA -0.117 56.003 56.100 0.034 0.000 1.146 205 R CB 0.368 30.703 30.300 0.058 0.000 1.390 205 R HN 0.163 nan 8.270 nan 0.000 0.553 206 E N 1.711 121.911 120.200 -0.000 0.000 2.151 206 E HA 0.174 4.538 4.350 0.023 0.000 0.275 206 E C -0.837 175.800 176.600 0.062 0.000 0.936 206 E CA -0.355 56.059 56.400 0.024 0.000 0.777 206 E CB 1.775 31.493 29.700 0.030 0.000 1.108 206 E HN 0.070 nan 8.360 nan 0.000 0.401 207 E N 2.752 122.964 120.200 0.021 0.000 2.331 207 E HA 0.201 4.565 4.350 0.023 0.000 0.272 207 E C 0.073 176.697 176.600 0.041 0.000 1.036 207 E CA -0.348 56.054 56.400 0.004 0.000 0.864 207 E CB 0.942 30.586 29.700 -0.094 0.000 1.035 207 E HN 0.441 nan 8.360 nan 0.000 0.408 208 I N -0.919 119.687 120.570 0.060 0.000 2.532 208 I HA 0.379 4.563 4.170 0.023 0.000 0.292 208 I C 0.754 176.858 176.117 -0.022 0.000 1.014 208 I CA -0.458 60.843 61.300 0.002 0.000 1.340 208 I CB 1.528 39.489 38.000 -0.064 0.000 1.422 208 I HN 0.487 nan 8.210 nan 0.000 0.528 209 A N 3.991 126.806 122.820 -0.009 0.000 2.081 209 A HA 0.587 4.921 4.320 0.023 0.000 0.214 209 A C 1.059 178.658 177.584 0.024 0.000 1.158 209 A CA 0.785 52.828 52.037 0.011 0.000 0.724 209 A CB -0.461 18.548 19.000 0.014 0.000 0.826 209 A HN 1.130 nan 8.150 nan 0.000 0.463 210 G N -2.029 106.776 108.800 0.009 0.000 2.466 210 G HA2 0.430 4.404 3.960 0.023 0.000 0.291 210 G HA3 0.430 4.404 3.960 0.023 0.000 0.291 210 G C -0.772 174.134 174.900 0.010 0.000 1.460 210 G CA -0.866 44.256 45.100 0.037 0.000 0.791 210 G HN 0.143 nan 8.290 nan 0.000 0.505 211 L N 2.412 123.666 121.223 0.052 0.000 2.821 211 L HA 0.196 4.550 4.340 0.023 0.000 0.239 211 L C 1.628 178.521 176.870 0.038 0.000 1.391 211 L CA -0.193 54.663 54.840 0.027 0.000 1.231 211 L CB -1.193 40.906 42.059 0.067 0.000 1.598 211 L HN 0.724 nan 8.230 nan 0.000 0.428 212 T N -3.809 110.752 114.554 0.012 0.000 2.791 212 T HA -0.050 4.314 4.350 0.023 0.000 0.323 212 T C 1.283 175.979 174.700 -0.007 0.000 1.082 212 T CA -0.447 61.658 62.100 0.008 0.000 1.084 212 T CB 1.316 70.180 68.868 -0.006 0.000 0.992 212 T HN 0.287 nan 8.240 nan 0.000 0.547 213 R N 1.866 122.366 120.500 0.000 0.000 2.083 213 R HA 0.010 4.364 4.340 0.023 0.000 0.237 213 R C -0.858 175.422 176.300 -0.033 0.000 1.137 213 R CA 1.429 57.524 56.100 -0.008 0.000 0.951 213 R CB -1.899 28.403 30.300 0.003 0.000 0.851 213 R HN 0.578 nan 8.270 nan 0.000 0.434 214 P HA -0.083 nan 4.420 nan 0.000 0.216 214 P C 0.432 177.678 177.300 -0.090 0.000 1.150 214 P CA 1.394 64.462 63.100 -0.054 0.000 0.837 214 P CB -0.103 31.571 31.700 -0.044 0.000 0.786 215 N N -1.005 117.635 118.700 -0.099 0.000 2.300 215 N HA -0.073 4.681 4.740 0.023 0.000 0.179 215 N C 1.752 177.139 175.510 -0.206 0.000 1.016 215 N CA 0.859 53.811 53.050 -0.164 0.000 0.876 215 N CB -0.477 37.923 38.487 -0.145 0.000 0.979 215 N HN 0.310 nan 8.380 nan 0.000 0.432 216 Q N 0.502 120.221 119.800 -0.136 0.000 2.096 216 Q HA -0.039 4.315 4.340 0.023 0.000 0.204 216 Q C 2.005 177.921 176.000 -0.140 0.000 0.982 216 Q CA 1.006 56.731 55.803 -0.130 0.000 0.850 216 Q CB -0.079 28.620 28.738 -0.065 0.000 0.901 216 Q HN 0.392 nan 8.270 nan 0.000 0.422 217 I N 0.316 120.818 120.570 -0.112 0.000 2.252 217 I HA -0.260 3.924 4.170 0.023 0.000 0.245 217 I C 2.277 178.307 176.117 -0.145 0.000 1.102 217 I CA 0.511 61.752 61.300 -0.097 0.000 1.385 217 I CB -0.193 37.767 38.000 -0.066 0.000 1.064 217 I HN 0.227 nan 8.210 nan 0.000 0.414 218 L N 0.664 121.766 121.223 -0.202 0.000 1.989 218 L HA -0.221 4.133 4.340 0.023 0.000 0.211 218 L C 2.224 178.857 176.870 -0.395 0.000 1.071 218 L CA 2.028 56.706 54.840 -0.270 0.000 0.749 218 L CB -0.529 41.347 42.059 -0.305 0.000 0.890 218 L HN 0.061 nan 8.230 nan 0.000 0.431 219 L N -0.310 120.589 121.223 -0.540 0.000 2.093 219 L HA -0.130 4.224 4.340 0.023 0.000 0.208 219 L C 2.750 179.467 176.870 -0.254 0.000 1.085 219 L CA 1.869 56.323 54.840 -0.643 0.000 0.755 219 L CB -1.153 40.506 42.059 -0.667 0.000 0.904 219 L HN 0.591 nan 8.230 nan 0.000 0.435 220 S N -1.715 113.892 115.700 -0.155 0.000 2.489 220 S HA 0.038 4.522 4.470 0.023 0.000 0.228 220 S C 1.840 176.505 174.600 0.108 0.000 0.995 220 S CA 0.556 58.742 58.200 -0.023 0.000 0.934 220 S CB -0.380 62.805 63.200 -0.025 0.000 0.771 220 S HN 0.347 nan 8.310 nan 0.000 0.522 221 G N 0.378 109.181 108.800 0.005 0.000 2.921 221 G HA2 0.459 4.433 3.960 0.023 0.000 0.213 221 G HA3 0.459 4.433 3.960 0.023 0.000 0.213 221 G C 1.440 176.239 174.900 -0.167 0.000 1.143 221 G CA 0.276 45.333 45.100 -0.072 0.000 0.764 221 G HN 0.621 nan 8.290 nan 0.000 0.542 222 A N 1.356 124.172 122.820 -0.007 0.000 1.971 222 A HA -0.207 4.127 4.320 0.023 0.000 0.222 222 A C 2.166 179.824 177.584 0.124 0.000 1.182 222 A CA 1.988 54.109 52.037 0.140 0.000 0.649 222 A CB -0.915 18.326 19.000 0.403 0.000 0.818 222 A HN 0.865 nan 8.150 nan 0.000 0.458 223 Y N -0.742 119.603 120.300 0.074 0.000 2.384 223 Y HA -0.158 4.403 4.550 0.018 0.000 0.289 223 Y C 2.061 178.011 175.900 0.083 0.000 1.152 223 Y CA 1.501 59.614 58.100 0.022 0.000 1.258 223 Y CB -0.798 37.560 38.460 -0.170 0.000 0.979 223 Y HN 0.401 nan 8.280 nan 0.000 0.549 224 Q N 0.364 119.735 119.800 -0.715 0.000 2.079 224 Q HA -0.127 4.227 4.340 0.023 0.000 0.200 224 Q C 2.185 178.134 176.000 -0.085 0.000 0.974 224 Q CA 1.398 56.923 55.803 -0.463 0.000 0.840 224 Q CB -0.087 28.353 28.738 -0.498 0.000 0.898 224 Q HN 0.404 nan 8.270 nan 0.000 0.430 225 R N 0.038 120.529 120.500 -0.015 0.000 2.200 225 R HA -0.071 4.283 4.340 0.023 0.000 0.234 225 R C 1.228 177.564 176.300 0.060 0.000 1.127 225 R CA 0.983 57.151 56.100 0.113 0.000 0.989 225 R CB 0.049 30.481 30.300 0.220 0.000 0.869 225 R HN 0.224 nan 8.270 nan 0.000 0.459 226 L N -0.440 120.798 121.223 0.025 0.000 2.959 226 L HA 0.235 4.589 4.340 0.023 0.000 0.259 226 L C -0.037 176.895 176.870 0.104 0.000 1.185 226 L CA -0.305 54.529 54.840 -0.010 0.000 0.998 226 L CB 0.221 42.207 42.059 -0.121 0.000 1.337 226 L HN 0.126 nan 8.230 nan 0.000 0.555 227 Q N 0.698 120.592 119.800 0.157 0.000 2.330 227 Q HA 0.216 4.570 4.340 0.023 0.000 0.279 227 Q C 1.161 177.247 176.000 0.143 0.000 1.024 227 Q CA 0.925 56.846 55.803 0.196 0.000 0.900 227 Q CB 0.765 29.639 28.738 0.227 0.000 1.221 227 Q HN 0.387 nan 8.270 nan 0.000 0.396 228 G N 2.825 111.702 108.800 0.128 0.000 2.225 228 G HA2 -0.331 3.643 3.960 0.023 0.000 0.267 228 G HA3 -0.331 3.643 3.960 0.023 0.000 0.267 228 G C 0.422 175.380 174.900 0.097 0.000 1.024 228 G CA 0.692 45.850 45.100 0.096 0.000 0.784 228 G HN 0.734 nan 8.290 nan 0.000 0.507 229 R N -1.630 118.933 120.500 0.104 0.000 2.541 229 R HA 0.283 4.637 4.340 0.023 0.000 0.332 229 R C 0.339 176.683 176.300 0.074 0.000 0.951 229 R CA -0.024 56.138 56.100 0.103 0.000 1.136 229 R CB 1.266 31.658 30.300 0.153 0.000 1.449 229 R HN 0.279 nan 8.270 nan 0.000 0.531 230 V N 2.602 122.558 119.914 0.069 0.000 2.439 230 V HA 0.185 4.319 4.120 0.023 0.000 0.282 230 V C 0.269 176.397 176.094 0.057 0.000 1.039 230 V CA -0.704 61.627 62.300 0.051 0.000 0.913 230 V CB 1.650 33.508 31.823 0.057 0.000 0.983 230 V HN 0.091 nan 8.190 nan 0.000 0.460 231 Q N 5.083 124.907 119.800 0.040 0.000 2.340 231 Q HA 0.217 4.571 4.340 0.023 0.000 0.249 231 Q C -1.566 174.458 176.000 0.041 0.000 0.957 231 Q CA -1.775 54.050 55.803 0.038 0.000 0.882 231 Q CB 1.062 29.815 28.738 0.025 0.000 1.235 231 Q HN 0.378 nan 8.270 nan 0.000 0.439 232 P HA -0.206 nan 4.420 nan 0.000 0.217 232 P C 0.991 178.304 177.300 0.021 0.000 1.162 232 P CA 2.014 65.145 63.100 0.051 0.000 0.901 232 P CB 0.099 31.823 31.700 0.040 0.000 0.793 233 G N -0.962 107.844 108.800 0.009 0.000 2.744 233 G HA2 -0.141 3.833 3.960 0.023 0.000 0.211 233 G HA3 -0.141 3.833 3.960 0.023 0.000 0.211 233 G C 1.164 176.057 174.900 -0.012 0.000 1.143 233 G CA 0.088 45.185 45.100 -0.006 0.000 0.788 233 G HN 0.316 nan 8.290 nan 0.000 0.534 234 E N -0.281 119.916 120.200 -0.005 0.000 2.502 234 E HA 0.136 4.500 4.350 0.023 0.000 0.194 234 E C 0.237 176.825 176.600 -0.020 0.000 1.062 234 E CA -0.258 56.134 56.400 -0.012 0.000 0.867 234 E CB 0.255 29.951 29.700 -0.007 0.000 0.888 234 E HN 0.400 nan 8.360 nan 0.000 0.510 235 I N 1.719 122.276 120.570 -0.023 0.000 2.329 235 I HA -0.016 4.168 4.170 0.023 0.000 0.295 235 I C 0.968 177.052 176.117 -0.056 0.000 1.109 235 I CA -0.089 61.183 61.300 -0.048 0.000 1.297 235 I CB 1.130 39.085 38.000 -0.075 0.000 1.433 235 I HN 0.000 nan 8.210 nan 0.000 0.509 236 S N 5.745 121.424 115.700 -0.034 0.000 2.371 236 S HA 0.130 4.614 4.470 0.023 0.000 0.219 236 S C 0.213 174.857 174.600 0.074 0.000 1.040 236 S CA 0.445 58.660 58.200 0.025 0.000 0.958 236 S CB 0.156 63.388 63.200 0.052 0.000 0.860 236 S HN 0.495 nan 8.310 nan 0.000 0.487 237 L N 0.377 121.586 121.223 -0.024 0.000 2.455 237 L HA 0.761 5.115 4.340 0.023 0.000 0.264 237 L C -1.390 175.261 176.870 -0.364 0.000 0.968 237 L CA -0.579 54.153 54.840 -0.181 0.000 0.827 237 L CB 1.538 43.438 42.059 -0.266 0.000 1.317 237 L HN 0.072 nan 8.230 nan 0.000 0.407 238 A N 4.122 126.611 122.820 -0.552 0.000 2.324 238 A HA 0.877 5.211 4.320 0.023 0.000 0.330 238 A C -1.332 175.654 177.584 -0.997 0.000 1.165 238 A CA -0.526 50.990 52.037 -0.868 0.000 0.813 238 A CB 1.512 19.720 19.000 -1.319 0.000 1.197 238 A HN 0.565 nan 8.150 nan 0.000 0.484 239 V N 0.791 120.165 119.914 -0.901 0.000 2.789 239 V HA 0.744 4.878 4.120 0.023 0.000 0.311 239 V C 0.157 175.792 176.094 -0.765 0.000 1.073 239 V CA -0.380 61.389 62.300 -0.886 0.000 0.921 239 V CB 1.788 32.955 31.823 -1.094 0.000 1.009 239 V HN 1.284 nan 8.190 nan 0.000 0.426 240 A N 3.946 126.448 122.820 -0.530 0.000 2.318 240 A HA 0.887 5.221 4.320 0.023 0.000 0.317 240 A C -1.060 176.265 177.584 -0.431 0.000 1.159 240 A CA -0.324 51.542 52.037 -0.284 0.000 0.799 240 A CB 0.461 19.507 19.000 0.077 0.000 1.194 240 A HN 0.588 nan 8.150 nan 0.000 0.479 241 F N 1.387 121.290 119.950 -0.078 0.000 2.394 241 F HA 0.541 5.081 4.527 0.022 0.000 0.340 241 F C 0.655 176.554 175.800 0.164 0.000 1.105 241 F CA 0.081 58.065 58.000 -0.025 0.000 1.124 241 F CB 1.802 40.603 39.000 -0.332 0.000 1.145 241 F HN 0.426 nan 8.300 nan 0.000 0.505 242 K N 2.787 123.486 120.400 0.498 0.000 2.652 242 K HA 0.248 4.582 4.320 0.023 0.000 0.249 242 K C 0.549 177.348 176.600 0.331 0.000 0.986 242 K CA -0.758 55.744 56.287 0.358 0.000 0.867 242 K CB 2.286 34.906 32.500 0.201 0.000 1.201 242 K HN 0.563 nan 8.250 nan 0.000 0.450 243 R N 1.021 121.668 120.500 0.246 0.000 2.094 243 R HA -0.096 4.258 4.340 0.023 0.000 0.239 243 R C 0.713 176.919 176.300 -0.157 0.000 1.137 243 R CA 2.050 58.035 56.100 -0.191 0.000 0.943 243 R CB 0.133 30.333 30.300 -0.167 0.000 0.850 243 R HN 0.705 nan 8.270 nan 0.000 0.433 244 S N -1.207 114.469 115.700 -0.040 0.000 2.677 244 S HA 0.587 5.071 4.470 0.023 0.000 0.304 244 S C -0.412 174.194 174.600 0.010 0.000 1.108 244 S CA -1.110 57.072 58.200 -0.029 0.000 0.944 244 S CB 1.981 65.164 63.200 -0.029 0.000 1.127 244 S HN 0.110 nan 8.310 nan 0.000 0.511 245 L N 0.710 121.932 121.223 -0.002 0.000 2.333 245 L HA 0.731 5.085 4.340 0.023 0.000 0.269 245 L C 0.054 176.919 176.870 -0.009 0.000 1.010 245 L CA -1.025 53.812 54.840 -0.005 0.000 0.818 245 L CB 1.636 43.672 42.059 -0.038 0.000 1.306 245 L HN 0.588 nan 8.230 nan 0.000 0.430 246 R N -0.247 120.249 120.500 -0.008 0.000 2.836 246 R HA 0.293 4.647 4.340 0.023 0.000 0.269 246 R C 0.671 176.964 176.300 -0.012 0.000 1.010 246 R CA -0.353 55.745 56.100 -0.003 0.000 0.930 246 R CB 1.905 32.214 30.300 0.014 0.000 1.218 246 R HN 0.767 nan 8.270 nan 0.000 0.473 247 S N -0.333 115.367 115.700 0.000 0.000 2.423 247 S HA -0.148 4.336 4.470 0.023 0.000 0.231 247 S C 1.038 175.696 174.600 0.096 0.000 1.014 247 S CA 1.537 59.742 58.200 0.009 0.000 0.965 247 S CB -0.142 63.074 63.200 0.025 0.000 0.785 247 S HN 0.699 nan 8.310 nan 0.000 0.495 248 D N 1.203 121.663 120.400 0.101 0.000 2.347 248 D HA -0.083 4.571 4.640 0.023 0.000 0.213 248 D C 1.332 177.733 176.300 0.168 0.000 0.985 248 D CA 0.255 54.350 54.000 0.158 0.000 0.879 248 D CB -0.394 40.458 40.800 0.086 0.000 0.919 248 D HN 0.424 nan 8.370 nan 0.000 0.526 249 R N 0.348 120.902 120.500 0.090 0.000 2.568 249 R HA 0.330 4.684 4.340 0.023 0.000 0.288 249 R C 1.199 177.525 176.300 0.043 0.000 1.077 249 R CA -0.141 56.007 56.100 0.079 0.000 1.102 249 R CB 0.314 30.649 30.300 0.060 0.000 1.278 249 R HN 0.217 nan 8.270 nan 0.000 0.560 250 L N -1.167 120.027 121.223 -0.049 0.000 2.556 250 L HA 0.128 4.482 4.340 0.023 0.000 0.226 250 L C 0.962 177.719 176.870 -0.189 0.000 1.089 250 L CA 0.458 55.167 54.840 -0.219 0.000 0.864 250 L CB 0.157 41.812 42.059 -0.672 0.000 1.067 250 L HN 0.198 nan 8.230 nan 0.000 0.477 251 Y N -0.867 119.485 120.300 0.087 0.000 2.503 251 Y HA -0.015 4.548 4.550 0.022 0.000 0.278 251 Y C 2.677 178.642 175.900 0.108 0.000 1.111 251 Y CA 0.220 58.376 58.100 0.093 0.000 1.270 251 Y CB 0.044 38.534 38.460 0.050 0.000 1.063 251 Y HN 0.102 nan 8.280 nan 0.000 0.548 252 Q N 1.299 121.224 119.800 0.208 0.000 2.096 252 Q HA -0.152 4.202 4.340 0.023 0.000 0.204 252 Q C -0.949 175.122 176.000 0.118 0.000 0.982 252 Q CA 1.792 57.704 55.803 0.181 0.000 0.850 252 Q CB -1.199 27.630 28.738 0.152 0.000 0.901 252 Q HN 0.292 nan 8.270 nan 0.000 0.422 253 P HA -0.115 nan 4.420 nan 0.000 0.217 253 P C 1.497 178.526 177.300 -0.452 0.000 1.150 253 P CA 0.853 63.809 63.100 -0.239 0.000 0.832 253 P CB -0.196 31.360 31.700 -0.240 0.000 0.787 254 L N -2.075 119.051 121.223 -0.162 0.000 2.156 254 L HA -0.087 4.267 4.340 0.023 0.000 0.208 254 L C 2.341 179.199 176.870 -0.020 0.000 1.095 254 L CA 1.611 56.389 54.840 -0.104 0.000 0.770 254 L CB -1.207 40.916 42.059 0.106 0.000 0.914 254 L HN -0.114 nan 8.230 nan 0.000 0.439 255 Y N 0.192 120.489 120.300 -0.004 0.000 2.184 255 Y HA -0.177 4.386 4.550 0.022 0.000 0.290 255 Y C 2.559 178.464 175.900 0.008 0.000 1.129 255 Y CA 1.901 60.020 58.100 0.033 0.000 1.144 255 Y CB -0.121 38.386 38.460 0.078 0.000 0.995 255 Y HN 0.298 nan 8.280 nan 0.000 0.513 256 E N 0.500 120.704 120.200 0.007 0.000 2.160 256 E HA -0.184 4.180 4.350 0.023 0.000 0.195 256 E C 2.189 178.712 176.600 -0.128 0.000 0.991 256 E CA 1.371 57.767 56.400 -0.007 0.000 0.810 256 E CB -0.510 29.296 29.700 0.177 0.000 0.742 256 E HN 0.529 nan 8.360 nan 0.000 0.466 257 A N 0.652 123.266 122.820 -0.344 0.000 1.902 257 A HA -0.196 4.138 4.320 0.023 0.000 0.217 257 A C 2.046 179.524 177.584 -0.176 0.000 1.181 257 A CA 1.593 53.437 52.037 -0.321 0.000 0.623 257 A CB -0.600 18.033 19.000 -0.612 0.000 0.818 257 A HN 0.257 nan 8.150 nan 0.000 0.443 258 N N 0.066 118.638 118.700 -0.213 0.000 2.166 258 N HA -0.114 4.640 4.740 0.023 0.000 0.186 258 N C 1.749 177.151 175.510 -0.180 0.000 1.019 258 N CA 1.582 54.531 53.050 -0.169 0.000 0.856 258 N CB -0.217 38.172 38.487 -0.162 0.000 0.993 258 N HN 0.292 nan 8.380 nan 0.000 0.426 259 V N 1.919 121.675 119.914 -0.263 0.000 2.307 259 V HA -0.175 3.959 4.120 0.023 0.000 0.245 259 V C 2.436 178.549 176.094 0.031 0.000 1.045 259 V CA 1.236 63.463 62.300 -0.121 0.000 1.024 259 V CB -0.374 31.394 31.823 -0.091 0.000 0.651 259 V HN 0.248 nan 8.190 nan 0.000 0.449 260 M N -0.600 119.004 119.600 0.006 0.000 2.082 260 M HA -0.306 4.188 4.480 0.023 0.000 0.258 260 M C 2.340 178.576 176.300 -0.108 0.000 1.069 260 M CA 2.088 57.319 55.300 -0.114 0.000 1.102 260 M CB -0.542 31.843 32.600 -0.359 0.000 1.336 260 M HN 0.362 nan 8.290 nan 0.000 0.404 261 Q N 0.115 119.853 119.800 -0.104 0.000 2.172 261 Q HA -0.082 4.272 4.340 0.023 0.000 0.200 261 Q C 2.117 177.908 176.000 -0.348 0.000 0.964 261 Q CA 0.986 56.713 55.803 -0.127 0.000 0.855 261 Q CB -0.158 28.574 28.738 -0.010 0.000 0.918 261 Q HN 0.535 nan 8.270 nan 0.000 0.444 262 L N 0.293 121.332 121.223 -0.307 0.000 2.046 262 L HA -0.201 4.153 4.340 0.023 0.000 0.208 262 L C 1.878 178.489 176.870 -0.431 0.000 1.077 262 L CA 1.265 55.818 54.840 -0.478 0.000 0.747 262 L CB -0.012 41.953 42.059 -0.157 0.000 0.896 262 L HN 0.252 nan 8.230 nan 0.000 0.432 263 L N -1.022 120.092 121.223 -0.182 0.000 2.102 263 L HA -0.146 4.208 4.340 0.023 0.000 0.202 263 L C 2.454 179.276 176.870 -0.080 0.000 1.076 263 L CA 0.828 55.606 54.840 -0.102 0.000 0.761 263 L CB -0.409 41.722 42.059 0.120 0.000 0.921 263 L HN 0.267 nan 8.230 nan 0.000 0.444 264 L N -0.429 120.775 121.223 -0.031 0.000 2.044 264 L HA -0.151 4.203 4.340 0.023 0.000 0.205 264 L C 2.490 179.311 176.870 -0.082 0.000 1.075 264 L CA 1.372 56.196 54.840 -0.027 0.000 0.747 264 L CB -0.348 41.688 42.059 -0.038 0.000 0.903 264 L HN 0.235 nan 8.230 nan 0.000 0.435 265 E N -0.292 119.821 120.200 -0.145 0.000 2.060 265 E HA -0.069 4.295 4.350 0.023 0.000 0.189 265 E C 2.237 178.736 176.600 -0.168 0.000 0.974 265 E CA 0.856 57.191 56.400 -0.108 0.000 0.808 265 E CB -0.274 29.407 29.700 -0.032 0.000 0.768 265 E HN 0.479 nan 8.360 nan 0.000 0.453 266 G N 1.275 109.785 108.800 -0.483 0.000 2.403 266 G HA2 -0.187 3.787 3.960 0.023 0.000 0.216 266 G HA3 -0.187 3.787 3.960 0.023 0.000 0.216 266 G C 1.650 176.440 174.900 -0.182 0.000 1.154 266 G CA 0.536 45.373 45.100 -0.439 0.000 0.784 266 G HN -0.032 nan 8.290 nan 0.000 0.538 267 K N -0.407 119.859 120.400 -0.223 0.000 2.350 267 K HA 0.340 4.674 4.320 0.023 0.000 0.196 267 K C 1.802 178.346 176.600 -0.094 0.000 1.084 267 K CA 0.147 56.325 56.287 -0.183 0.000 0.967 267 K CB 0.322 32.648 32.500 -0.291 0.000 0.950 267 K HN 0.312 nan 8.250 nan 0.000 0.512 268 L N 0.277 121.458 121.223 -0.070 0.000 2.857 268 L HA 0.284 4.638 4.340 0.023 0.000 0.249 268 L C 0.602 177.463 176.870 -0.014 0.000 1.172 268 L CA 0.003 54.827 54.840 -0.026 0.000 0.980 268 L CB 0.143 42.201 42.059 -0.002 0.000 1.299 268 L HN 0.227 nan 8.230 nan 0.000 0.535 269 G N 1.441 110.231 108.800 -0.017 0.000 2.321 269 G HA2 -0.304 3.670 3.960 0.023 0.000 0.287 269 G HA3 -0.304 3.670 3.960 0.023 0.000 0.287 269 G C 0.490 175.393 174.900 0.005 0.000 1.018 269 G CA 0.440 45.542 45.100 0.003 0.000 0.855 269 G HN 0.544 nan 8.290 nan 0.000 0.507 270 A N 0.197 123.015 122.820 -0.004 0.000 2.313 270 A HA 0.800 5.134 4.320 0.023 0.000 0.261 270 A C -0.646 176.939 177.584 0.002 0.000 1.090 270 A CA -0.657 51.378 52.037 -0.004 0.000 0.807 270 A CB 0.616 19.609 19.000 -0.012 0.000 1.055 270 A HN 0.321 nan 8.150 nan 0.000 0.492 271 P HA 0.138 nan 4.420 nan 0.000 0.275 271 P C -0.577 176.707 177.300 -0.025 0.000 1.266 271 P CA -0.611 62.481 63.100 -0.012 0.000 0.793 271 P CB 0.287 31.971 31.700 -0.028 0.000 1.074 272 K N 0.460 120.819 120.400 -0.069 0.000 2.476 272 K HA 0.001 4.335 4.320 0.023 0.000 0.273 272 K C -0.497 176.048 176.600 -0.091 0.000 1.056 272 K CA 0.064 56.249 56.287 -0.169 0.000 1.150 272 K CB -0.306 31.947 32.500 -0.413 0.000 0.838 272 K HN 0.093 nan 8.250 nan 0.000 0.486 273 V N 5.201 125.101 119.914 -0.023 0.000 2.614 273 V HA 0.045 4.179 4.120 0.023 0.000 0.291 273 V C 0.193 176.286 176.094 -0.001 0.000 1.049 273 V CA 0.045 62.332 62.300 -0.022 0.000 1.038 273 V CB 1.189 32.997 31.823 -0.026 0.000 0.980 273 V HN 0.771 nan 8.190 nan 0.000 0.481 274 E N 4.758 124.950 120.200 -0.013 0.000 2.129 274 E HA 0.412 4.776 4.350 0.023 0.000 0.268 274 E C -1.110 175.457 176.600 -0.054 0.000 0.900 274 E CA -0.162 56.240 56.400 0.004 0.000 0.755 274 E CB 2.223 31.974 29.700 0.085 0.000 1.117 274 E HN 0.601 nan 8.360 nan 0.000 0.410 275 F N 2.781 122.628 119.950 -0.171 0.000 2.539 275 F HA 0.219 4.758 4.527 0.022 0.000 0.318 275 F C -0.313 175.341 175.800 -0.243 0.000 1.135 275 F CA -0.627 57.236 58.000 -0.227 0.000 0.915 275 F CB 1.437 40.313 39.000 -0.206 0.000 1.176 275 F HN 0.358 nan 8.300 nan 0.000 0.440 276 E N 4.467 124.737 120.200 0.117 0.000 2.369 276 E HA 0.669 5.033 4.350 0.023 0.000 0.270 276 E C -2.034 174.558 176.600 -0.014 0.000 0.909 276 E CA -0.999 55.403 56.400 0.004 0.000 0.775 276 E CB 2.724 32.379 29.700 -0.076 0.000 1.270 276 E HN 0.330 nan 8.360 nan 0.000 0.445 277 V N 1.933 121.810 119.914 -0.063 0.000 2.459 277 V HA 0.311 4.445 4.120 0.023 0.000 0.295 277 V C -0.580 175.623 176.094 0.183 0.000 1.029 277 V CA -0.621 61.642 62.300 -0.063 0.000 0.874 277 V CB 1.353 33.016 31.823 -0.268 0.000 0.985 277 V HN 0.645 nan 8.190 nan 0.000 0.438 278 H N 2.038 121.082 119.070 -0.043 0.000 2.459 278 H HA 0.608 5.179 4.556 0.025 0.000 0.332 278 H C -0.342 175.167 175.328 0.302 0.000 1.094 278 H CA -0.341 55.808 56.048 0.168 0.000 1.224 278 H CB 2.257 32.184 29.762 0.275 0.000 1.449 278 H HN 0.632 nan 8.280 nan 0.000 0.484 279 T N 2.437 117.168 114.554 0.294 0.000 2.896 279 T HA 0.284 4.648 4.350 0.023 0.000 0.297 279 T C 0.514 175.215 174.700 0.001 0.000 1.108 279 T CA -0.618 61.592 62.100 0.183 0.000 1.004 279 T CB 1.280 70.189 68.868 0.069 0.000 1.159 279 T HN 0.502 nan 8.240 nan 0.000 0.499 280 L N 1.674 122.781 121.223 -0.192 0.000 2.616 280 L HA 0.545 4.899 4.340 0.023 0.000 0.229 280 L C 0.801 177.606 176.870 -0.108 0.000 1.110 280 L CA -0.039 54.681 54.840 -0.201 0.000 0.884 280 L CB 0.507 42.333 42.059 -0.387 0.000 1.115 280 L HN 0.703 nan 8.230 nan 0.000 0.481 281 A N -0.272 122.502 122.820 -0.076 0.000 2.969 281 A HA 0.475 4.809 4.320 0.023 0.000 0.303 281 A C -2.318 175.258 177.584 -0.014 0.000 1.198 281 A CA -0.563 51.453 52.037 -0.036 0.000 0.819 281 A CB 0.335 19.305 19.000 -0.049 0.000 1.385 281 A HN -0.125 nan 8.150 nan 0.000 0.479 282 P HA -0.003 nan 4.420 nan 0.000 0.233 282 P C 0.059 177.372 177.300 0.021 0.000 1.167 282 P CA 0.706 63.804 63.100 -0.003 0.000 0.770 282 P CB 0.190 31.926 31.700 0.061 0.000 0.837 283 E N -0.768 119.454 120.200 0.037 0.000 2.360 283 E HA -0.195 4.169 4.350 0.023 0.000 0.238 283 E C 0.864 177.491 176.600 0.045 0.000 1.186 283 E CA 1.320 57.738 56.400 0.030 0.000 0.719 283 E CB -2.055 27.651 29.700 0.009 0.000 1.236 283 E HN 0.487 nan 8.360 nan 0.000 0.386 284 G N -1.234 107.619 108.800 0.088 0.000 2.298 284 G HA2 -0.075 3.899 3.960 0.023 0.000 0.309 284 G HA3 -0.075 3.899 3.960 0.023 0.000 0.309 284 G C 0.322 175.336 174.900 0.189 0.000 1.279 284 G CA 0.482 45.642 45.100 0.099 0.000 1.042 284 G HN 0.434 nan 8.290 nan 0.000 0.480 285 T N -1.353 113.292 114.554 0.151 0.000 3.054 285 T HA 0.167 4.531 4.350 0.023 0.000 0.255 285 T C 1.810 176.607 174.700 0.162 0.000 1.035 285 T CA 0.983 63.216 62.100 0.221 0.000 0.941 285 T CB -0.250 68.675 68.868 0.095 0.000 1.026 285 T HN 0.780 nan 8.240 nan 0.000 0.533 286 N N 3.471 122.216 118.700 0.075 0.000 2.036 286 N HA -0.168 4.586 4.740 0.023 0.000 0.195 286 N C 2.093 177.555 175.510 -0.079 0.000 1.037 286 N CA 1.719 54.768 53.050 -0.000 0.000 0.855 286 N CB -1.020 37.453 38.487 -0.023 0.000 1.033 286 N HN 0.524 nan 8.380 nan 0.000 0.423 287 A N 0.884 123.613 122.820 -0.153 0.000 1.877 287 A HA -0.033 4.301 4.320 0.023 0.000 0.216 287 A C 2.153 179.524 177.584 -0.356 0.000 1.186 287 A CA 1.126 52.915 52.037 -0.413 0.000 0.620 287 A CB -1.068 17.666 19.000 -0.444 0.000 0.822 287 A HN 0.227 nan 8.150 nan 0.000 0.443 288 F N -0.183 119.731 119.950 -0.061 0.000 2.126 288 F HA -0.182 4.360 4.527 0.025 0.000 0.299 288 F C 2.444 178.252 175.800 0.013 0.000 1.096 288 F CA 1.663 59.680 58.000 0.029 0.000 1.255 288 F CB -0.641 38.381 39.000 0.037 0.000 0.997 288 F HN 0.041 nan 8.300 nan 0.000 0.479 289 V N -0.744 119.262 119.914 0.153 0.000 2.358 289 V HA -0.254 3.880 4.120 0.023 0.000 0.246 289 V C 2.228 178.333 176.094 0.017 0.000 1.047 289 V CA 2.284 64.632 62.300 0.080 0.000 1.035 289 V CB -0.931 30.925 31.823 0.055 0.000 0.658 289 V HN 0.381 nan 8.190 nan 0.000 0.452 290 T N -0.725 113.770 114.554 -0.098 0.000 2.720 290 T HA -0.207 4.157 4.350 0.023 0.000 0.268 290 T C 1.485 176.124 174.700 -0.101 0.000 1.037 290 T CA 1.649 63.636 62.100 -0.188 0.000 1.144 290 T CB -0.360 68.207 68.868 -0.503 0.000 0.864 290 T HN 0.443 nan 8.240 nan 0.000 0.444 291 Y N 1.447 121.715 120.300 -0.054 0.000 2.470 291 Y HA 0.254 4.818 4.550 0.023 0.000 0.302 291 Y C 1.733 177.633 175.900 0.001 0.000 1.194 291 Y CA -0.835 57.230 58.100 -0.058 0.000 1.271 291 Y CB -0.526 37.879 38.460 -0.092 0.000 1.092 291 Y HN 0.382 nan 8.280 nan 0.000 0.513 292 E N -0.249 120.045 120.200 0.157 0.000 2.481 292 E HA 0.268 4.632 4.350 0.023 0.000 0.198 292 E C 0.820 177.473 176.600 0.089 0.000 1.027 292 E CA -0.238 56.234 56.400 0.120 0.000 0.900 292 E CB 0.306 30.068 29.700 0.104 0.000 0.993 292 E HN 0.255 nan 8.360 nan 0.000 0.482 293 A N 1.521 124.395 122.820 0.090 0.000 2.531 293 A HA 0.367 4.701 4.320 0.023 0.000 0.236 293 A C 0.493 178.107 177.584 0.049 0.000 1.062 293 A CA 0.152 52.230 52.037 0.069 0.000 0.760 293 A CB 0.176 19.226 19.000 0.083 0.000 0.995 293 A HN 0.248 nan 8.150 nan 0.000 0.501 294 A N 2.353 125.191 122.820 0.030 0.000 2.407 294 A HA 0.475 4.809 4.320 0.023 0.000 0.248 294 A C 0.949 178.520 177.584 -0.021 0.000 1.082 294 A CA 0.457 52.493 52.037 -0.001 0.000 0.785 294 A CB -0.041 18.953 19.000 -0.011 0.000 1.020 294 A HN 1.588 nan 8.150 nan 0.000 0.489 295 S N 1.420 117.072 115.700 -0.080 0.000 2.515 295 S HA 0.138 4.622 4.470 0.023 0.000 0.285 295 S C 1.334 175.908 174.600 -0.043 0.000 1.265 295 S CA -0.476 57.671 58.200 -0.087 0.000 1.079 295 S CB -0.500 62.565 63.200 -0.226 0.000 0.877 295 S HN 0.519 nan 8.310 nan 0.000 0.493 296 L N 4.996 126.223 121.223 0.007 0.000 2.017 296 L HA -0.117 4.237 4.340 0.023 0.000 0.208 296 L C 2.209 179.097 176.870 0.031 0.000 1.073 296 L CA 1.920 56.775 54.840 0.025 0.000 0.745 296 L CB -0.962 41.130 42.059 0.054 0.000 0.894 296 L HN 0.892 nan 8.230 nan 0.000 0.432 297 Y N 1.423 121.693 120.300 -0.050 0.000 2.151 297 Y HA -0.233 4.332 4.550 0.024 0.000 0.284 297 Y C 2.310 178.175 175.900 -0.058 0.000 1.166 297 Y CA 1.604 59.677 58.100 -0.045 0.000 1.163 297 Y CB -0.699 37.731 38.460 -0.049 0.000 0.974 297 Y HN 0.077 nan 8.280 nan 0.000 0.511 298 G N 0.506 109.187 108.800 -0.199 0.000 2.432 298 G HA2 -0.225 3.749 3.960 0.023 0.000 0.219 298 G HA3 -0.225 3.749 3.960 0.023 0.000 0.219 298 G C 1.641 176.389 174.900 -0.252 0.000 1.135 298 G CA 1.197 46.118 45.100 -0.298 0.000 0.767 298 G HN 0.491 nan 8.290 nan 0.000 0.550 299 L N 0.354 121.477 121.223 -0.167 0.000 2.109 299 L HA 0.197 4.551 4.340 0.023 0.000 0.207 299 L C 2.260 179.054 176.870 -0.127 0.000 1.086 299 L CA 0.345 55.117 54.840 -0.113 0.000 0.760 299 L CB -0.427 41.596 42.059 -0.061 0.000 0.910 299 L HN 0.299 nan 8.230 nan 0.000 0.437 306 V N 2.886 122.815 119.914 0.026 0.000 2.612 306 V HA 0.727 4.861 4.120 0.023 0.000 0.301 306 V C 0.172 176.298 176.094 0.055 0.000 1.046 306 V CA -0.139 62.151 62.300 -0.017 0.000 0.946 306 V CB 1.603 33.395 31.823 -0.051 0.000 1.003 306 V HN 1.257 nan 8.190 nan 0.000 0.459 307 H N 1.582 120.670 119.070 0.031 0.000 2.869 307 H HA 0.732 5.302 4.556 0.023 0.000 0.342 307 H C -0.287 175.063 175.328 0.036 0.000 1.250 307 H CA -1.230 54.839 56.048 0.035 0.000 1.217 307 H CB 0.865 30.650 29.762 0.038 0.000 1.917 307 H HN 0.413 nan 8.280 nan 0.000 0.586 308 R N -0.245 120.374 120.500 0.199 0.000 2.643 308 R HA 0.290 4.644 4.340 0.023 0.000 0.270 308 R C 0.837 177.209 176.300 0.120 0.000 1.061 308 R CA 0.367 56.538 56.100 0.118 0.000 1.107 308 R CB 0.808 31.179 30.300 0.117 0.000 0.999 308 R HN 0.847 nan 8.270 nan 0.000 0.460 309 A N 4.580 127.419 122.820 0.031 0.000 1.858 309 A HA -0.052 4.282 4.320 0.023 0.000 0.216 309 A C 0.917 178.482 177.584 -0.033 0.000 1.190 309 A CA 1.010 53.041 52.037 -0.009 0.000 0.617 309 A CB 0.013 18.985 19.000 -0.046 0.000 0.827 309 A HN 0.461 nan 8.150 nan 0.000 0.443 310 I N 0.641 121.175 120.570 -0.060 0.000 2.330 310 I HA 0.164 4.348 4.170 0.023 0.000 0.289 310 I C 1.573 177.674 176.117 -0.026 0.000 1.001 310 I CA -0.262 60.958 61.300 -0.133 0.000 1.193 310 I CB 1.303 39.101 38.000 -0.337 0.000 1.345 310 I HN 0.561 nan 8.210 nan 0.000 0.461 311 R N 5.226 125.731 120.500 0.007 0.000 2.096 311 R HA 0.022 4.376 4.340 0.023 0.000 0.235 311 R C 0.263 176.586 176.300 0.038 0.000 1.127 311 R CA 0.983 57.105 56.100 0.036 0.000 0.968 311 R CB 0.428 30.745 30.300 0.028 0.000 0.861 311 R HN 0.680 nan 8.270 nan 0.000 0.440 312 E N -0.326 119.879 120.200 0.009 0.000 2.388 312 E HA 0.291 4.655 4.350 0.023 0.000 0.280 312 E C -2.167 174.450 176.600 0.028 0.000 1.019 312 E CA -0.848 55.587 56.400 0.058 0.000 0.806 312 E CB 1.571 31.310 29.700 0.066 0.000 1.246 312 E HN 0.070 nan 8.360 nan 0.000 0.443 313 L N 4.053 125.339 121.223 0.104 0.000 2.287 313 L HA 0.516 4.870 4.340 0.023 0.000 0.287 313 L C -1.734 175.248 176.870 0.187 0.000 1.022 313 L CA -0.464 54.402 54.840 0.043 0.000 0.814 313 L CB 0.879 42.838 42.059 -0.167 0.000 1.217 313 L HN 0.544 nan 8.230 nan 0.000 0.420 314 Y N 4.940 125.234 120.300 -0.011 0.000 2.376 314 Y HA 0.644 5.208 4.550 0.022 0.000 0.340 314 Y C -1.140 174.750 175.900 -0.016 0.000 0.965 314 Y CA -1.184 56.886 58.100 -0.050 0.000 1.078 314 Y CB 1.827 40.114 38.460 -0.289 0.000 1.193 314 Y HN 0.297 nan 8.280 nan 0.000 0.452 315 V N 8.759 128.356 119.914 -0.528 0.000 2.235 315 V HA 0.293 4.427 4.120 0.023 0.000 0.266 315 V C -2.274 173.418 176.094 -0.669 0.000 1.055 315 V CA -1.803 60.232 62.300 -0.442 0.000 0.844 315 V CB 0.264 32.041 31.823 -0.077 0.000 1.097 315 V HN 0.691 nan 8.190 nan 0.000 0.453 316 P HA 0.083 nan 4.420 nan 0.000 0.260 316 P C -2.022 175.233 177.300 -0.075 0.000 1.185 316 P CA -0.668 62.128 63.100 -0.506 0.000 0.763 316 P CB 0.964 32.602 31.700 -0.103 0.000 0.776 317 P HA -0.044 nan 4.420 nan 0.000 0.220 317 P C 0.500 177.865 177.300 0.108 0.000 1.152 317 P CA 1.296 64.431 63.100 0.059 0.000 0.812 317 P CB 0.331 32.066 31.700 0.058 0.000 0.792 318 T N -5.786 108.807 114.554 0.066 0.000 2.843 318 T HA 0.665 5.029 4.350 0.023 0.000 0.302 318 T C 0.922 175.519 174.700 -0.172 0.000 1.232 318 T CA -0.184 61.940 62.100 0.039 0.000 1.009 318 T CB 1.490 70.389 68.868 0.052 0.000 1.254 318 T HN -0.087 nan 8.240 nan 0.000 0.504 319 A N 0.785 123.456 122.820 -0.248 0.000 1.969 319 A HA 0.347 4.681 4.320 0.023 0.000 0.218 319 A C 2.491 180.002 177.584 -0.122 0.000 1.169 319 A CA 1.781 53.577 52.037 -0.401 0.000 0.635 319 A CB -1.380 17.505 19.000 -0.193 0.000 0.810 319 A HN 1.394 nan 8.150 nan 0.000 0.445 320 A N -0.124 122.693 122.820 -0.005 0.000 1.972 320 A HA -0.175 4.159 4.320 0.023 0.000 0.219 320 A C 1.793 179.471 177.584 0.158 0.000 1.169 320 A CA 2.012 54.125 52.037 0.127 0.000 0.635 320 A CB -0.617 18.430 19.000 0.078 0.000 0.810 320 A HN 0.553 nan 8.150 nan 0.000 0.446 321 D N -0.802 119.652 120.400 0.090 0.000 2.144 321 D HA -0.130 4.524 4.640 0.023 0.000 0.200 321 D C 1.784 178.166 176.300 0.137 0.000 0.978 321 D CA 1.159 55.239 54.000 0.134 0.000 0.833 321 D CB -0.105 40.785 40.800 0.149 0.000 0.961 321 D HN 0.278 nan 8.370 nan 0.000 0.470 322 L N 0.458 121.732 121.223 0.086 0.000 2.017 322 L HA -0.024 4.330 4.340 0.023 0.000 0.208 322 L C 2.131 179.003 176.870 0.003 0.000 1.073 322 L CA 2.166 57.060 54.840 0.090 0.000 0.745 322 L CB -0.985 41.085 42.059 0.019 0.000 0.894 322 L HN 0.064 nan 8.230 nan 0.000 0.432 323 A N -0.347 122.444 122.820 -0.048 0.000 1.908 323 A HA -0.231 4.103 4.320 0.023 0.000 0.218 323 A C 2.434 179.860 177.584 -0.264 0.000 1.181 323 A CA 1.917 53.805 52.037 -0.250 0.000 0.627 323 A CB -0.597 18.162 19.000 -0.403 0.000 0.818 323 A HN 0.530 nan 8.150 nan 0.000 0.445 324 R N -1.179 119.365 120.500 0.074 0.000 2.081 324 R HA -0.118 4.236 4.340 0.023 0.000 0.235 324 R C 2.539 178.926 176.300 0.145 0.000 1.131 324 R CA 1.536 57.787 56.100 0.252 0.000 0.960 324 R CB -0.313 30.156 30.300 0.281 0.000 0.856 324 R HN 0.568 nan 8.270 nan 0.000 0.436 325 R N -0.006 120.518 120.500 0.040 0.000 2.083 325 R HA -0.183 4.171 4.340 0.023 0.000 0.237 325 R C 2.123 178.462 176.300 0.066 0.000 1.137 325 R CA 1.607 57.684 56.100 -0.038 0.000 0.951 325 R CB -0.320 29.792 30.300 -0.313 0.000 0.851 325 R HN 0.115 nan 8.270 nan 0.000 0.434 326 F N 0.669 120.511 119.950 -0.178 0.000 2.075 326 F HA -0.170 4.372 4.527 0.025 0.000 0.297 326 F C 1.707 177.460 175.800 -0.078 0.000 1.113 326 F CA 1.181 59.078 58.000 -0.172 0.000 1.218 326 F CB -0.871 37.957 39.000 -0.287 0.000 0.984 326 F HN -0.066 nan 8.300 nan 0.000 0.472 327 F N 0.736 120.671 119.950 -0.026 0.000 2.120 327 F HA -0.214 4.327 4.527 0.025 0.000 0.300 327 F C 2.684 178.447 175.800 -0.061 0.000 1.095 327 F CA 1.314 59.261 58.000 -0.089 0.000 1.249 327 F CB -1.742 37.313 39.000 0.091 0.000 0.995 327 F HN 0.065 nan 8.300 nan 0.000 0.480 328 A N -0.718 122.232 122.820 0.217 0.000 1.933 328 A HA -0.198 4.136 4.320 0.023 0.000 0.218 328 A C 2.147 179.783 177.584 0.086 0.000 1.175 328 A CA 1.351 53.467 52.037 0.133 0.000 0.628 328 A CB -1.337 17.736 19.000 0.122 0.000 0.814 328 A HN 0.352 nan 8.150 nan 0.000 0.444 329 F N 0.608 120.538 119.950 -0.034 0.000 2.113 329 F HA -0.101 4.440 4.527 0.024 0.000 0.297 329 F C 1.913 177.614 175.800 -0.165 0.000 1.103 329 F CA 1.562 59.527 58.000 -0.057 0.000 1.248 329 F CB -0.321 38.693 39.000 0.023 0.000 0.999 329 F HN 0.136 nan 8.300 nan 0.000 0.475 330 L N 0.204 121.203 121.223 -0.372 0.000 2.012 330 L HA -0.299 4.055 4.340 0.023 0.000 0.210 330 L C 2.248 178.785 176.870 -0.554 0.000 1.073 330 L CA 2.040 56.374 54.840 -0.843 0.000 0.748 330 L CB -1.069 39.958 42.059 -1.719 0.000 0.891 330 L HN 0.232 nan 8.230 nan 0.000 0.431 331 N N -0.289 118.285 118.700 -0.209 0.000 2.272 331 N HA -0.263 4.491 4.740 0.023 0.000 0.185 331 N C 1.759 177.254 175.510 -0.025 0.000 1.014 331 N CA 1.465 54.577 53.050 0.102 0.000 0.870 331 N CB 0.130 38.688 38.487 0.118 0.000 0.975 331 N HN 0.381 nan 8.380 nan 0.000 0.433 332 E N -0.875 119.232 120.200 -0.154 0.000 2.162 332 E HA -0.038 4.326 4.350 0.023 0.000 0.193 332 E C 1.995 178.443 176.600 -0.255 0.000 0.953 332 E CA 0.087 56.387 56.400 -0.168 0.000 0.849 332 E CB -0.004 29.611 29.700 -0.142 0.000 0.810 332 E HN 0.160 nan 8.360 nan 0.000 0.470 333 R N 0.234 120.447 120.500 -0.477 0.000 2.062 333 R HA -0.006 4.348 4.340 0.023 0.000 0.229 333 R C 1.926 178.064 176.300 -0.270 0.000 1.128 333 R CA 1.577 57.382 56.100 -0.491 0.000 0.960 333 R CB -0.213 29.526 30.300 -0.935 0.000 0.855 333 R HN 0.188 nan 8.270 nan 0.000 0.432 334 M N 1.445 120.911 119.600 -0.222 0.000 2.539 334 M HA -0.059 4.435 4.480 0.023 0.000 0.261 334 M C 1.435 177.726 176.300 -0.015 0.000 1.069 334 M CA 1.094 56.358 55.300 -0.060 0.000 1.081 334 M CB -0.773 31.889 32.600 0.103 0.000 1.412 334 M HN 0.232 nan 8.290 nan 0.000 0.482 335 E N 0.570 120.743 120.200 -0.045 0.000 2.118 335 E HA -0.156 4.208 4.350 0.023 0.000 0.195 335 E C 2.100 178.677 176.600 -0.039 0.000 0.992 335 E CA 1.077 57.455 56.400 -0.035 0.000 0.804 335 E CB -0.286 29.384 29.700 -0.050 0.000 0.741 335 E HN 0.530 nan 8.360 nan 0.000 0.458 336 L N 0.647 121.835 121.223 -0.057 0.000 2.187 336 L HA -0.120 4.234 4.340 0.023 0.000 0.213 336 L C 0.878 177.729 176.870 -0.031 0.000 1.100 336 L CA 0.388 55.200 54.840 -0.047 0.000 0.765 336 L CB -0.066 41.956 42.059 -0.061 0.000 0.904 336 L HN -0.137 nan 8.230 nan 0.000 0.437 337 V N 1.357 121.256 119.914 -0.024 0.000 2.368 337 V HA 0.099 4.233 4.120 0.023 0.000 0.266 337 V C -0.007 176.083 176.094 -0.007 0.000 1.045 337 V CA -0.891 61.402 62.300 -0.011 0.000 0.899 337 V CB 0.554 32.376 31.823 -0.001 0.000 1.006 337 V HN 0.248 nan 8.190 nan 0.000 0.470 338 N N 4.206 122.900 118.700 -0.010 0.000 2.365 338 N HA 0.041 4.795 4.740 0.023 0.000 0.265 338 N C 0.580 176.085 175.510 -0.008 0.000 1.288 338 N CA 0.509 53.553 53.050 -0.010 0.000 0.869 338 N CB 1.234 39.715 38.487 -0.010 0.000 1.071 338 N HN 0.823 nan 8.380 nan 0.000 0.480 339 G N 0.000 108.793 108.800 -0.012 0.000 5.446 339 G HA2 0.000 3.974 3.960 0.023 0.000 0.244 339 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 339 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925