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 4ovw_1_B DATA FIRST_RESID 2 DATA SEQUENCE TPDKAKEQHP KLETYRcTKA SGcKKQTNYI VADAGIHGIR QKNGAGcGDW DATA SEQUENCE GQKPNATAcP DEAScAKNcI LSGMDSNAYK NAGITTSGNK LRLQQLINNQ DATA SEQUENCE LVSPRVYLLE ENKKKYEMLH LTGTEFSFDV EMEKLPcGMN GALYLSEMPQ DATA SEQUENCE DGGKSTSRNS KAGAYYGAGY cDAQcYVTPF INGVGNIKGQ GVccNELDIW DATA SEQUENCE EANSRATHIA PHPcSKPGLY GcTGDEcGSS GIcDKAGcGW NHNRINVTDF DATA SEQUENCE YGRGKQYKVD STRKFTVTSQ FVANKQGDLI ELHRHYIQDN KVIESAVVNI DATA SEQUENCE SGPPKINFIN DKYcAATGAN EYMRLGGTKQ MGDAMSRGMV LAMSVWWSEG DATA SEQUENCE DFMAWLDQGV AGPcDATEGD PKNIVKVQPN PEVTFSNIRI GEIGSTSSV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.583 174.700 -0.196 0.000 1.109 2 T CA 0.000 62.027 62.100 -0.121 0.000 1.349 2 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 3 P HA 0.143 nan 4.420 nan 0.000 0.266 3 P C 0.038 177.189 177.300 -0.247 0.000 1.195 3 P CA -0.082 62.736 63.100 -0.470 0.000 0.768 3 P CB 0.489 31.695 31.700 -0.823 0.000 0.838 4 D N 2.987 123.266 120.400 -0.202 0.000 2.348 4 D HA 0.032 4.672 4.640 -0.000 0.000 0.272 4 D C 0.814 177.083 176.300 -0.052 0.000 1.237 4 D CA -0.006 53.938 54.000 -0.095 0.000 1.042 4 D CB 0.199 40.963 40.800 -0.060 0.000 1.117 4 D HN 0.263 nan 8.370 nan 0.000 0.548 5 K N -1.099 119.294 120.400 -0.011 0.000 2.373 5 K HA 0.427 4.747 4.320 -0.000 0.000 0.202 5 K C 0.368 176.996 176.600 0.046 0.000 1.025 5 K CA -0.472 55.827 56.287 0.020 0.000 1.115 5 K CB -0.171 32.333 32.500 0.007 0.000 0.858 5 K HN 0.420 nan 8.250 nan 0.000 0.525 6 A N 2.749 125.600 122.820 0.052 0.000 2.448 6 A HA 0.144 4.464 4.320 -0.000 0.000 0.239 6 A C 0.069 177.721 177.584 0.114 0.000 1.080 6 A CA -0.327 51.751 52.037 0.068 0.000 0.779 6 A CB 0.062 19.098 19.000 0.060 0.000 1.026 6 A HN 0.449 nan 8.150 nan 0.000 0.499 7 K N 1.213 121.671 120.400 0.098 0.000 2.322 7 K HA 0.359 4.679 4.320 -0.000 0.000 0.283 7 K C -0.381 176.299 176.600 0.134 0.000 1.042 7 K CA -0.242 56.112 56.287 0.113 0.000 0.958 7 K CB 0.877 33.421 32.500 0.073 0.000 0.984 7 K HN 0.595 nan 8.250 nan 0.000 0.473 8 E N 2.964 123.265 120.200 0.169 0.000 2.249 8 E HA 0.034 4.384 4.350 -0.000 0.000 0.280 8 E C -1.060 175.490 176.600 -0.084 0.000 1.016 8 E CA -0.270 56.164 56.400 0.057 0.000 0.830 8 E CB 1.159 30.847 29.700 -0.020 0.000 1.081 8 E HN 0.580 nan 8.360 nan 0.000 0.395 9 Q N 3.077 122.821 119.800 -0.094 0.000 2.907 9 Q HA 0.217 4.557 4.340 -0.000 0.000 0.262 9 Q C -1.347 174.488 176.000 -0.274 0.000 0.997 9 Q CA -0.498 55.237 55.803 -0.114 0.000 0.797 9 Q CB 0.739 29.467 28.738 -0.016 0.000 1.228 9 Q HN 0.629 nan 8.270 nan 0.000 0.466 10 H N 1.272 120.156 119.070 -0.310 0.000 2.964 10 H HA 0.072 4.628 4.556 -0.000 0.000 0.328 10 H C -2.083 173.078 175.328 -0.279 0.000 1.030 10 H CA -1.301 54.458 56.048 -0.483 0.000 1.445 10 H CB -0.162 29.410 29.762 -0.317 0.000 1.449 10 H HN 0.297 nan 8.280 nan 0.000 0.581 11 P HA -0.004 nan 4.420 nan 0.000 0.267 11 P C -0.230 177.090 177.300 0.033 0.000 1.205 11 P CA -0.112 62.912 63.100 -0.127 0.000 0.765 11 P CB 0.566 32.155 31.700 -0.185 0.000 0.828 12 K N 3.143 123.551 120.400 0.013 0.000 2.276 12 K HA 0.371 4.691 4.320 -0.000 0.000 0.283 12 K C -1.045 175.422 176.600 -0.222 0.000 1.044 12 K CA -0.588 55.562 56.287 -0.229 0.000 0.944 12 K CB 0.216 32.614 32.500 -0.169 0.000 1.012 12 K HN 0.309 nan 8.250 nan 0.000 0.472 13 L N 4.330 125.372 121.223 -0.301 0.000 2.406 13 L HA 0.284 4.624 4.340 -0.000 0.000 0.270 13 L C -1.126 175.615 176.870 -0.215 0.000 0.982 13 L CA -0.125 54.606 54.840 -0.182 0.000 0.843 13 L CB 1.694 43.689 42.059 -0.106 0.000 1.225 13 L HN 0.668 nan 8.230 nan 0.000 0.412 14 E N 3.293 123.383 120.200 -0.183 0.000 2.324 14 E HA 0.390 4.740 4.350 -0.000 0.000 0.271 14 E C -0.187 176.263 176.600 -0.250 0.000 1.028 14 E CA -0.011 56.242 56.400 -0.244 0.000 0.890 14 E CB 0.640 30.195 29.700 -0.243 0.000 1.004 14 E HN 0.705 nan 8.360 nan 0.000 0.431 15 T N 0.019 114.379 114.554 -0.325 0.000 2.858 15 T HA 0.577 4.927 4.350 -0.000 0.000 0.285 15 T C -0.949 173.487 174.700 -0.440 0.000 1.052 15 T CA -0.773 61.193 62.100 -0.225 0.000 1.009 15 T CB 0.743 69.564 68.868 -0.078 0.000 1.241 15 T HN 0.322 nan 8.240 nan 0.000 0.542 16 Y N -0.929 119.332 120.300 -0.064 0.000 2.545 16 Y HA 0.772 5.322 4.550 -0.000 0.000 0.348 16 Y C 0.003 175.877 175.900 -0.043 0.000 1.002 16 Y CA -1.336 56.734 58.100 -0.051 0.000 1.039 16 Y CB 1.834 40.263 38.460 -0.053 0.000 1.271 16 Y HN 0.410 nan 8.280 nan 0.000 0.467 17 R N 1.238 121.805 120.500 0.112 0.000 2.534 17 R HA 0.707 5.047 4.340 -0.000 0.000 0.301 17 R C -1.635 174.708 176.300 0.072 0.000 0.961 17 R CA -0.816 55.326 56.100 0.071 0.000 0.871 17 R CB 1.193 31.520 30.300 0.044 0.000 1.170 17 R HN 0.776 nan 8.270 nan 0.000 0.446 18 c N 1.157 119.790 118.600 0.056 0.000 2.634 18 c HA 0.804 5.374 4.570 -0.000 0.000 0.313 18 c C 0.198 174.307 174.090 0.032 0.000 1.198 18 c CA -0.691 55.662 56.329 0.040 0.000 1.605 18 c CB 2.007 44.531 42.510 0.023 0.000 2.196 18 c HN 0.896 nan 8.230 nan 0.000 0.486 19 T N -0.962 113.606 114.554 0.023 0.000 2.906 19 T HA 0.444 4.794 4.350 -0.000 0.000 0.295 19 T C 0.384 175.090 174.700 0.010 0.000 1.061 19 T CA -0.745 61.365 62.100 0.018 0.000 1.000 19 T CB 1.595 70.473 68.868 0.016 0.000 1.103 19 T HN 0.599 nan 8.240 nan 0.000 0.486 20 K N 0.721 121.125 120.400 0.006 0.000 2.057 20 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 20 K C 2.498 179.098 176.600 0.000 0.000 1.049 20 K CA 1.508 57.795 56.287 0.001 0.000 0.931 20 K CB -0.542 31.956 32.500 -0.003 0.000 0.714 20 K HN 0.708 nan 8.250 nan 0.000 0.440 21 A N 1.213 124.035 122.820 0.003 0.000 1.834 21 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 21 A C 1.968 179.554 177.584 0.004 0.000 1.203 21 A CA 2.318 54.357 52.037 0.002 0.000 0.621 21 A CB -0.693 18.309 19.000 0.004 0.000 0.841 21 A HN 0.376 nan 8.150 nan 0.000 0.446 22 S N -1.315 114.389 115.700 0.007 0.000 2.582 22 S HA 0.487 4.957 4.470 -0.000 0.000 0.234 22 S C 0.982 175.589 174.600 0.012 0.000 0.961 22 S CA 0.689 58.895 58.200 0.009 0.000 0.953 22 S CB -0.710 62.497 63.200 0.011 0.000 0.800 22 S HN 2.100 nan 8.310 nan 0.000 0.471 23 G N 0.541 109.347 108.800 0.009 0.000 2.584 23 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.229 23 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.229 23 G C -0.406 174.508 174.900 0.023 0.000 1.320 23 G CA -0.488 44.618 45.100 0.009 0.000 0.891 23 G HN 0.746 nan 8.290 nan 0.000 0.573 24 c N 0.334 118.954 118.600 0.033 0.000 2.303 24 c HA 0.729 5.299 4.570 -0.000 0.000 0.326 24 c C 0.499 174.671 174.090 0.137 0.000 1.285 24 c CA -0.501 55.876 56.329 0.080 0.000 1.675 24 c CB 0.732 43.262 42.510 0.033 0.000 2.289 24 c HN 0.679 nan 8.230 nan 0.000 0.512 25 K N 2.311 122.788 120.400 0.127 0.000 2.213 25 K HA 0.330 4.650 4.320 -0.000 0.000 0.270 25 K C -0.020 176.605 176.600 0.043 0.000 1.002 25 K CA -0.190 56.151 56.287 0.089 0.000 0.868 25 K CB 0.755 33.276 32.500 0.036 0.000 1.093 25 K HN 0.536 nan 8.250 nan 0.000 0.454 26 K N 2.629 123.004 120.400 -0.043 0.000 2.355 26 K HA 0.043 4.363 4.320 -0.000 0.000 0.270 26 K C -0.527 175.921 176.600 -0.253 0.000 1.003 26 K CA 0.118 56.186 56.287 -0.366 0.000 0.957 26 K CB 0.494 32.785 32.500 -0.348 0.000 0.939 26 K HN 0.653 nan 8.250 nan 0.000 0.482 27 Q N 1.057 120.667 119.800 -0.316 0.000 2.462 27 Q HA 0.284 4.624 4.340 -0.000 0.000 0.285 27 Q C -1.329 174.534 176.000 -0.229 0.000 1.035 27 Q CA -1.009 54.675 55.803 -0.198 0.000 0.799 27 Q CB 1.465 30.129 28.738 -0.124 0.000 1.452 27 Q HN 0.368 nan 8.270 nan 0.000 0.404 28 T N 2.418 116.860 114.554 -0.187 0.000 2.771 28 T HA 0.401 4.751 4.350 -0.000 0.000 0.291 28 T C -0.493 174.045 174.700 -0.269 0.000 0.954 28 T CA -0.320 61.629 62.100 -0.251 0.000 1.045 28 T CB 0.210 68.954 68.868 -0.207 0.000 0.917 28 T HN 0.369 nan 8.240 nan 0.000 0.484 29 N N 1.468 119.953 118.700 -0.359 0.000 2.545 29 N HA 0.520 5.260 4.740 -0.000 0.000 0.289 29 N C -1.484 173.695 175.510 -0.552 0.000 1.279 29 N CA -0.513 52.360 53.050 -0.295 0.000 0.824 29 N CB 1.902 40.304 38.487 -0.142 0.000 1.395 29 N HN 0.440 nan 8.380 nan 0.000 0.526 30 Y N 0.004 120.245 120.300 -0.098 0.000 2.545 30 Y HA 0.515 5.065 4.550 -0.000 0.000 0.348 30 Y C -0.015 175.826 175.900 -0.098 0.000 1.002 30 Y CA -0.732 57.289 58.100 -0.132 0.000 1.039 30 Y CB 1.680 39.995 38.460 -0.242 0.000 1.271 30 Y HN 0.204 nan 8.280 nan 0.000 0.467 31 I N 2.526 123.144 120.570 0.081 0.000 2.493 31 I HA 0.477 4.647 4.170 -0.000 0.000 0.298 31 I C -0.977 175.230 176.117 0.151 0.000 0.998 31 I CA -0.876 60.467 61.300 0.072 0.000 1.137 31 I CB 1.745 39.758 38.000 0.021 0.000 1.310 31 I HN 0.340 nan 8.210 nan 0.000 0.445 32 V N 5.492 125.556 119.914 0.250 0.000 2.709 32 V HA 0.755 4.875 4.120 -0.000 0.000 0.308 32 V C -0.006 176.282 176.094 0.324 0.000 1.062 32 V CA -0.465 62.102 62.300 0.445 0.000 0.901 32 V CB 1.927 34.029 31.823 0.465 0.000 1.003 32 V HN 0.895 nan 8.190 nan 0.000 0.425 33 A N 4.134 127.194 122.820 0.400 0.000 2.351 33 A HA 0.472 4.792 4.320 -0.000 0.000 0.257 33 A C 0.122 177.799 177.584 0.154 0.000 1.087 33 A CA -0.049 52.022 52.037 0.058 0.000 0.798 33 A CB 0.228 19.059 19.000 -0.281 0.000 1.033 33 A HN 1.073 nan 8.150 nan 0.000 0.488 34 D N 0.945 121.303 120.400 -0.071 0.000 2.478 34 D HA 0.248 4.887 4.640 -0.000 0.000 0.234 34 D C 1.370 177.869 176.300 0.331 0.000 1.154 34 D CA 0.865 54.945 54.000 0.134 0.000 0.874 34 D CB 0.668 41.464 40.800 -0.007 0.000 1.198 34 D HN 0.615 nan 8.370 nan 0.000 0.455 35 A N 3.090 126.100 122.820 0.315 0.000 1.892 35 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 35 A C 2.158 179.834 177.584 0.152 0.000 1.188 35 A CA 2.094 54.233 52.037 0.170 0.000 0.631 35 A CB -1.428 17.621 19.000 0.081 0.000 0.822 35 A HN 0.737 nan 8.150 nan 0.000 0.447 36 G N -0.532 108.340 108.800 0.121 0.000 2.448 36 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.219 36 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.219 36 G C 1.451 176.384 174.900 0.056 0.000 1.127 36 G CA 1.069 46.216 45.100 0.080 0.000 0.766 36 G HN 0.508 nan 8.290 nan 0.000 0.552 37 I N -0.202 120.391 120.570 0.039 0.000 2.546 37 I HA -0.056 4.114 4.170 -0.000 0.000 0.255 37 I C 2.328 178.370 176.117 -0.125 0.000 1.163 37 I CA 0.539 61.797 61.300 -0.070 0.000 1.457 37 I CB -0.184 37.727 38.000 -0.148 0.000 1.092 37 I HN 0.135 nan 8.210 nan 0.000 0.434 38 H N 1.182 120.192 119.070 -0.099 0.000 2.426 38 H HA -0.010 4.546 4.556 -0.000 0.000 0.298 38 H C 1.032 176.309 175.328 -0.085 0.000 1.107 38 H CA 1.129 57.118 56.048 -0.099 0.000 1.298 38 H CB -0.398 29.335 29.762 -0.049 0.000 1.377 38 H HN 0.376 nan 8.280 nan 0.000 0.519 39 G N -0.211 108.612 108.800 0.039 0.000 3.409 39 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 39 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 39 G C -0.748 174.151 174.900 -0.002 0.000 1.017 39 G CA -0.349 44.756 45.100 0.009 0.000 0.854 39 G HN 0.250 nan 8.290 nan 0.000 0.508 40 I N 2.363 122.930 120.570 -0.005 0.000 2.439 40 I HA 0.680 4.850 4.170 -0.000 0.000 0.283 40 I C 0.257 176.390 176.117 0.027 0.000 1.023 40 I CA -0.741 60.541 61.300 -0.030 0.000 1.100 40 I CB 1.959 39.905 38.000 -0.089 0.000 1.238 40 I HN 0.547 nan 8.210 nan 0.000 0.445 41 R N 3.757 124.266 120.500 0.016 0.000 2.764 41 R HA 0.502 4.842 4.340 -0.000 0.000 0.270 41 R C -1.148 175.172 176.300 0.033 0.000 1.014 41 R CA -0.646 55.475 56.100 0.034 0.000 0.904 41 R CB 1.802 32.111 30.300 0.015 0.000 1.236 41 R HN 0.484 nan 8.270 nan 0.000 0.466 42 Q N 1.153 120.976 119.800 0.037 0.000 2.237 42 Q HA 0.291 4.631 4.340 -0.000 0.000 0.219 42 Q C 0.338 176.348 176.000 0.018 0.000 0.999 42 Q CA -0.677 55.144 55.803 0.031 0.000 0.959 42 Q CB 0.855 29.612 28.738 0.033 0.000 1.173 42 Q HN 0.288 nan 8.270 nan 0.000 0.527 43 K N 1.117 121.525 120.400 0.013 0.000 2.283 43 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 43 K C 0.950 177.555 176.600 0.009 0.000 1.048 43 K CA 0.819 57.111 56.287 0.008 0.000 0.948 43 K CB -0.034 32.469 32.500 0.006 0.000 0.742 43 K HN 0.575 nan 8.250 nan 0.000 0.458 44 N N -0.453 118.254 118.700 0.011 0.000 2.313 44 N HA 0.004 4.744 4.740 -0.000 0.000 0.207 44 N C 0.981 176.498 175.510 0.012 0.000 1.141 44 N CA 0.797 53.854 53.050 0.011 0.000 0.830 44 N CB 0.403 38.897 38.487 0.011 0.000 1.008 44 N HN 0.182 nan 8.380 nan 0.000 0.481 45 G N -0.857 107.951 108.800 0.014 0.000 2.284 45 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.261 45 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.261 45 G C 0.400 175.313 174.900 0.021 0.000 0.997 45 G CA 0.349 45.458 45.100 0.015 0.000 0.621 45 G HN 0.873 nan 8.290 nan 0.000 0.534 46 A N 0.687 123.521 122.820 0.024 0.000 2.466 46 A HA 0.635 4.955 4.320 -0.000 0.000 0.238 46 A C 1.337 178.946 177.584 0.041 0.000 1.074 46 A CA 1.147 53.202 52.037 0.030 0.000 0.774 46 A CB 0.143 19.160 19.000 0.028 0.000 1.015 46 A HN 1.811 nan 8.150 nan 0.000 0.498 47 G N -1.110 107.720 108.800 0.050 0.000 2.653 47 G HA2 0.321 4.281 3.960 -0.000 0.000 0.265 47 G HA3 0.321 4.281 3.960 -0.000 0.000 0.265 47 G C 0.486 175.438 174.900 0.087 0.000 1.237 47 G CA 0.073 45.216 45.100 0.071 0.000 0.946 47 G HN 0.843 nan 8.290 nan 0.000 0.522 48 c N 0.043 118.725 118.600 0.137 0.000 2.693 48 c HA 0.646 5.216 4.570 -0.000 0.000 0.286 48 c C 1.196 175.346 174.090 0.099 0.000 1.277 48 c CA 0.260 56.680 56.329 0.151 0.000 1.705 48 c CB -1.615 41.071 42.510 0.293 0.000 1.879 48 c HN 1.244 nan 8.230 nan 0.000 0.607 49 G N 0.525 109.384 108.800 0.098 0.000 2.348 49 G HA2 0.125 4.085 3.960 -0.000 0.000 0.606 49 G HA3 0.125 4.085 3.960 -0.000 0.000 0.606 49 G C -1.913 173.048 174.900 0.103 0.000 1.466 49 G CA -0.804 44.333 45.100 0.061 0.000 0.950 49 G HN 0.082 nan 8.290 nan 0.000 0.657 50 D N -0.409 120.046 120.400 0.092 0.000 2.229 50 D HA 0.382 5.022 4.640 -0.000 0.000 0.249 50 D C 0.063 176.463 176.300 0.167 0.000 1.027 50 D CA -0.113 53.971 54.000 0.140 0.000 0.923 50 D CB 1.475 42.349 40.800 0.124 0.000 1.174 50 D HN 0.510 nan 8.370 nan 0.000 0.443 51 W N 1.100 122.411 121.300 0.019 0.000 2.385 51 W HA 0.278 4.938 4.660 -0.001 0.000 0.336 51 W C 1.244 177.754 176.519 -0.016 0.000 1.351 51 W CA 1.353 58.699 57.345 0.002 0.000 1.295 51 W CB 0.032 29.472 29.460 -0.034 0.000 1.239 51 W HN 0.648 nan 8.180 nan 0.000 0.565 52 G N 2.753 111.230 108.800 -0.538 0.000 2.184 52 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.206 52 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.206 52 G C -0.139 174.614 174.900 -0.244 0.000 0.995 52 G CA -0.000 44.778 45.100 -0.537 0.000 0.651 52 G HN 0.509 nan 8.290 nan 0.000 0.511 53 Q N -0.417 119.291 119.800 -0.153 0.000 2.626 53 Q HA 0.510 4.850 4.340 -0.000 0.000 0.300 53 Q C -0.132 175.810 176.000 -0.096 0.000 0.988 53 Q CA -0.738 55.006 55.803 -0.099 0.000 0.761 53 Q CB 0.823 29.529 28.738 -0.054 0.000 1.494 53 Q HN 0.349 nan 8.270 nan 0.000 0.439 54 K N 1.818 122.164 120.400 -0.091 0.000 2.380 54 K HA 0.201 4.521 4.320 -0.000 0.000 0.267 54 K C -2.054 174.470 176.600 -0.126 0.000 0.990 54 K CA -1.081 55.140 56.287 -0.110 0.000 0.946 54 K CB -0.190 32.257 32.500 -0.089 0.000 0.937 54 K HN 0.333 nan 8.250 nan 0.000 0.491 55 P HA -0.094 nan 4.420 nan 0.000 0.272 55 P C -0.610 176.619 177.300 -0.118 0.000 1.230 55 P CA -0.293 62.673 63.100 -0.224 0.000 0.788 55 P CB 0.377 31.814 31.700 -0.439 0.000 0.949 56 N N 1.076 119.735 118.700 -0.068 0.000 2.294 56 N HA -0.122 4.617 4.740 -0.000 0.000 0.263 56 N C 1.251 176.739 175.510 -0.037 0.000 1.281 56 N CA 0.521 53.552 53.050 -0.031 0.000 0.846 56 N CB 0.492 38.979 38.487 -0.000 0.000 1.061 56 N HN 0.402 nan 8.380 nan 0.000 0.478 57 A N 3.190 125.992 122.820 -0.030 0.000 2.014 57 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 57 A C 2.124 179.696 177.584 -0.020 0.000 1.163 57 A CA 1.857 53.876 52.037 -0.031 0.000 0.652 57 A CB -0.610 18.374 19.000 -0.026 0.000 0.808 57 A HN 0.829 nan 8.150 nan 0.000 0.449 58 T N -1.591 112.956 114.554 -0.011 0.000 2.896 58 T HA 0.149 4.499 4.350 -0.000 0.000 0.263 58 T C 1.848 176.547 174.700 -0.002 0.000 1.050 58 T CA 1.675 63.772 62.100 -0.005 0.000 1.140 58 T CB -0.330 68.538 68.868 -0.001 0.000 0.877 58 T HN 0.446 nan 8.240 nan 0.000 0.457 59 A N -0.256 122.565 122.820 0.001 0.000 2.072 59 A HA 0.260 4.580 4.320 -0.000 0.000 0.216 59 A C 1.556 179.142 177.584 0.003 0.000 1.156 59 A CA 0.650 52.694 52.037 0.011 0.000 0.701 59 A CB -0.284 18.732 19.000 0.027 0.000 0.816 59 A HN 0.642 nan 8.150 nan 0.000 0.458 60 c N 0.306 118.895 118.600 -0.019 0.000 3.401 60 c HA 0.352 4.922 4.570 -0.000 0.000 0.204 60 c C -1.588 172.477 174.090 -0.042 0.000 1.522 60 c CA -0.732 55.575 56.329 -0.037 0.000 1.409 60 c CB 0.449 42.906 42.510 -0.088 0.000 1.967 60 c HN 0.467 nan 8.230 nan 0.000 0.496 61 P HA -0.017 nan 4.420 nan 0.000 0.225 61 P C -0.007 177.277 177.300 -0.026 0.000 1.156 61 P CA 1.597 64.682 63.100 -0.025 0.000 0.787 61 P CB 0.377 32.067 31.700 -0.016 0.000 0.802 62 D N -3.116 117.270 120.400 -0.023 0.000 2.643 62 D HA 0.115 4.755 4.640 -0.000 0.000 0.283 62 D C 0.734 177.026 176.300 -0.014 0.000 1.242 62 D CA -0.843 53.145 54.000 -0.020 0.000 0.863 62 D CB 0.365 41.157 40.800 -0.013 0.000 1.382 62 D HN -0.274 nan 8.370 nan 0.000 0.444 63 E N -0.527 119.668 120.200 -0.008 0.000 2.072 63 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 63 E C 1.934 178.547 176.600 0.022 0.000 0.985 63 E CA 1.273 57.677 56.400 0.007 0.000 0.801 63 E CB -0.173 29.532 29.700 0.008 0.000 0.750 63 E HN 0.506 nan 8.360 nan 0.000 0.452 64 A N 0.411 123.239 122.820 0.014 0.000 1.898 64 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 64 A C 2.317 179.913 177.584 0.020 0.000 1.181 64 A CA 1.668 53.715 52.037 0.016 0.000 0.620 64 A CB -0.405 18.600 19.000 0.009 0.000 0.819 64 A HN 0.199 nan 8.150 nan 0.000 0.442 65 S N -1.163 114.546 115.700 0.015 0.000 2.382 65 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 65 S C 1.968 176.586 174.600 0.030 0.000 1.027 65 S CA 1.160 59.370 58.200 0.016 0.000 0.991 65 S CB -0.868 62.336 63.200 0.007 0.000 0.823 65 S HN 0.735 nan 8.310 nan 0.000 0.469 66 c N 1.827 120.449 118.600 0.037 0.000 2.425 66 c HA 0.017 4.587 4.570 -0.000 0.000 0.277 66 c C 2.948 177.112 174.090 0.123 0.000 1.280 66 c CA 0.844 57.217 56.329 0.073 0.000 1.744 66 c CB -1.442 41.093 42.510 0.042 0.000 1.989 66 c HN 0.613 nan 8.230 nan 0.000 0.491 67 A N -0.111 122.766 122.820 0.095 0.000 1.897 67 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 67 A C 2.085 179.693 177.584 0.040 0.000 1.181 67 A CA 1.787 53.869 52.037 0.076 0.000 0.620 67 A CB -0.502 18.529 19.000 0.051 0.000 0.821 67 A HN 0.613 nan 8.150 nan 0.000 0.443 68 K N 0.287 120.706 120.400 0.031 0.000 2.009 68 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 68 K C 1.531 178.143 176.600 0.022 0.000 1.049 68 K CA 2.100 58.398 56.287 0.018 0.000 0.929 68 K CB -0.335 32.174 32.500 0.015 0.000 0.714 68 K HN 0.655 nan 8.250 nan 0.000 0.440 69 N N -1.260 117.460 118.700 0.035 0.000 2.412 69 N HA 0.037 4.777 4.740 -0.000 0.000 0.184 69 N C -0.736 174.805 175.510 0.051 0.000 1.101 69 N CA -0.065 53.007 53.050 0.036 0.000 0.881 69 N CB 0.404 38.913 38.487 0.037 0.000 0.969 69 N HN 0.039 nan 8.380 nan 0.000 0.459 70 c N 2.297 120.941 118.600 0.073 0.000 2.264 70 c HA 0.443 5.013 4.570 -0.000 0.000 0.322 70 c C -0.206 173.885 174.090 0.002 0.000 1.210 70 c CA -1.178 55.203 56.329 0.086 0.000 1.539 70 c CB -0.586 42.070 42.510 0.242 0.000 2.167 70 c HN 0.239 nan 8.230 nan 0.000 0.463 71 I N 4.019 124.576 120.570 -0.022 0.000 2.385 71 I HA 0.392 4.562 4.170 -0.000 0.000 0.294 71 I C 0.057 176.113 176.117 -0.102 0.000 0.988 71 I CA -0.470 60.789 61.300 -0.068 0.000 1.265 71 I CB 1.195 39.166 38.000 -0.048 0.000 1.388 71 I HN 0.588 nan 8.210 nan 0.000 0.480 72 L N 5.492 126.614 121.223 -0.168 0.000 2.272 72 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 72 L C 0.013 176.771 176.870 -0.187 0.000 1.032 72 L CA -0.103 54.615 54.840 -0.203 0.000 0.810 72 L CB 1.160 43.029 42.059 -0.317 0.000 1.205 72 L HN 0.567 nan 8.230 nan 0.000 0.422 73 S N 3.415 119.070 115.700 -0.076 0.000 2.489 73 S HA 0.409 4.879 4.470 -0.000 0.000 0.277 73 S C 0.448 175.096 174.600 0.080 0.000 1.230 73 S CA -0.416 57.771 58.200 -0.022 0.000 1.053 73 S CB 1.246 64.446 63.200 0.000 0.000 0.955 73 S HN 0.872 nan 8.310 nan 0.000 0.488 74 G N 2.627 111.481 108.800 0.090 0.000 2.414 74 G HA2 0.275 4.235 3.960 -0.000 0.000 0.236 74 G HA3 0.275 4.235 3.960 -0.000 0.000 0.236 74 G C -0.395 174.610 174.900 0.175 0.000 1.293 74 G CA -0.321 44.930 45.100 0.252 0.000 0.869 74 G HN 0.643 nan 8.290 nan 0.000 0.556 75 M N 2.694 122.409 119.600 0.191 0.000 2.066 75 M HA 0.202 4.682 4.480 -0.000 0.000 0.340 75 M C -0.389 175.968 176.300 0.095 0.000 1.053 75 M CA -0.865 54.417 55.300 -0.028 0.000 0.983 75 M CB 1.484 33.789 32.600 -0.492 0.000 1.520 75 M HN 0.755 nan 8.290 nan 0.000 0.428 76 D N 1.381 121.821 120.400 0.066 0.000 2.440 76 D HA 0.179 4.819 4.640 -0.000 0.000 0.269 76 D C 0.954 177.348 176.300 0.157 0.000 1.249 76 D CA -0.529 53.529 54.000 0.096 0.000 1.055 76 D CB 0.266 41.100 40.800 0.056 0.000 1.104 76 D HN 0.515 nan 8.370 nan 0.000 0.561 77 S N -0.782 114.985 115.700 0.112 0.000 2.423 77 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 77 S C 1.408 176.072 174.600 0.106 0.000 1.014 77 S CA 0.605 58.875 58.200 0.118 0.000 0.965 77 S CB -0.532 62.700 63.200 0.052 0.000 0.785 77 S HN 0.416 nan 8.310 nan 0.000 0.495 78 N N 2.379 121.116 118.700 0.061 0.000 2.216 78 N HA 0.155 4.895 4.740 -0.000 0.000 0.183 78 N C 1.888 177.404 175.510 0.010 0.000 1.017 78 N CA 1.318 54.387 53.050 0.032 0.000 0.861 78 N CB -0.781 37.716 38.487 0.017 0.000 0.986 78 N HN 0.580 nan 8.380 nan 0.000 0.428 79 A N -0.066 122.750 122.820 -0.007 0.000 1.898 79 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 79 A C 1.926 179.409 177.584 -0.168 0.000 1.181 79 A CA 0.946 52.922 52.037 -0.101 0.000 0.620 79 A CB -0.860 18.057 19.000 -0.138 0.000 0.819 79 A HN 0.273 nan 8.150 nan 0.000 0.442 80 Y N -0.195 120.053 120.300 -0.086 0.000 2.114 80 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 80 Y C 2.525 178.389 175.900 -0.061 0.000 1.143 80 Y CA 2.069 60.118 58.100 -0.086 0.000 1.135 80 Y CB -0.257 38.162 38.460 -0.068 0.000 0.980 80 Y HN 0.174 nan 8.280 nan 0.000 0.499 81 K N 0.417 120.879 120.400 0.104 0.000 2.044 81 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 81 K C 1.556 178.157 176.600 0.002 0.000 1.049 81 K CA 1.747 58.062 56.287 0.045 0.000 0.927 81 K CB -0.326 32.194 32.500 0.032 0.000 0.713 81 K HN 0.209 nan 8.250 nan 0.000 0.443 82 N N -0.312 118.375 118.700 -0.021 0.000 2.459 82 N HA -0.057 4.683 4.740 -0.000 0.000 0.181 82 N C 0.785 176.256 175.510 -0.065 0.000 1.046 82 N CA 1.012 54.038 53.050 -0.040 0.000 0.904 82 N CB 0.101 38.563 38.487 -0.042 0.000 0.964 82 N HN 0.198 nan 8.380 nan 0.000 0.444 83 A N -0.129 122.636 122.820 -0.092 0.000 2.337 83 A HA 0.442 4.762 4.320 -0.000 0.000 0.227 83 A C 1.330 178.871 177.584 -0.073 0.000 1.259 83 A CA 0.425 52.392 52.037 -0.117 0.000 0.870 83 A CB -0.359 18.511 19.000 -0.216 0.000 0.927 83 A HN 0.230 nan 8.150 nan 0.000 0.497 84 G N -0.690 108.087 108.800 -0.038 0.000 2.160 84 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 84 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 84 G C -0.113 174.792 174.900 0.009 0.000 1.022 84 G CA 0.466 45.553 45.100 -0.021 0.000 0.741 84 G HN 0.523 nan 8.290 nan 0.000 0.508 85 I N 1.333 121.930 120.570 0.045 0.000 2.418 85 I HA 0.660 4.830 4.170 -0.000 0.000 0.287 85 I C 0.283 176.455 176.117 0.093 0.000 1.008 85 I CA -0.190 61.164 61.300 0.090 0.000 1.104 85 I CB 2.326 40.433 38.000 0.179 0.000 1.264 85 I HN 0.295 nan 8.210 nan 0.000 0.438 86 T N 0.681 115.269 114.554 0.055 0.000 2.843 86 T HA 0.808 5.158 4.350 -0.000 0.000 0.302 86 T C -0.511 174.200 174.700 0.018 0.000 1.232 86 T CA -0.844 61.275 62.100 0.033 0.000 1.009 86 T CB 2.060 70.942 68.868 0.024 0.000 1.254 86 T HN 0.567 nan 8.240 nan 0.000 0.504 87 T N -2.188 112.368 114.554 0.002 0.000 2.896 87 T HA 0.810 5.160 4.350 -0.000 0.000 0.297 87 T C -0.806 173.891 174.700 -0.006 0.000 1.108 87 T CA -0.892 61.206 62.100 -0.003 0.000 1.004 87 T CB 1.844 70.699 68.868 -0.021 0.000 1.159 87 T HN 1.101 nan 8.240 nan 0.000 0.499 88 S N 0.291 115.989 115.700 -0.004 0.000 2.653 88 S HA 0.594 5.064 4.470 -0.000 0.000 0.268 88 S C 0.848 175.447 174.600 -0.002 0.000 1.153 88 S CA 0.690 58.887 58.200 -0.004 0.000 1.036 88 S CB 0.302 63.502 63.200 0.001 0.000 1.103 88 S HN 2.248 nan 8.310 nan 0.000 0.466 89 G N 5.589 114.381 108.800 -0.012 0.000 2.677 89 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.321 89 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.321 89 G C 0.399 175.293 174.900 -0.009 0.000 1.181 89 G CA 1.107 46.203 45.100 -0.008 0.000 0.965 89 G HN 1.576 nan 8.290 nan 0.000 0.548 90 N N 1.148 119.867 118.700 0.032 0.000 2.234 90 N HA 0.303 5.043 4.740 -0.000 0.000 0.227 90 N C 0.079 175.625 175.510 0.060 0.000 1.151 90 N CA 0.370 53.455 53.050 0.058 0.000 0.865 90 N CB 0.367 38.957 38.487 0.171 0.000 1.066 90 N HN 0.752 nan 8.380 nan 0.000 0.515 91 K N 0.347 120.771 120.400 0.040 0.000 2.159 91 K HA 0.441 4.761 4.320 -0.000 0.000 0.266 91 K C -1.281 175.345 176.600 0.044 0.000 0.975 91 K CA -0.931 55.383 56.287 0.046 0.000 0.865 91 K CB 2.082 34.600 32.500 0.029 0.000 1.087 91 K HN 0.035 nan 8.250 nan 0.000 0.446 92 L N 2.627 123.895 121.223 0.075 0.000 2.316 92 L HA 0.348 4.688 4.340 -0.000 0.000 0.280 92 L C -0.827 176.087 176.870 0.074 0.000 1.006 92 L CA -0.362 54.529 54.840 0.085 0.000 0.836 92 L CB 1.131 43.270 42.059 0.134 0.000 1.221 92 L HN 0.581 nan 8.230 nan 0.000 0.418 93 R N 5.813 126.336 120.500 0.039 0.000 2.229 93 R HA 0.591 4.931 4.340 -0.000 0.000 0.328 93 R C -1.603 174.712 176.300 0.025 0.000 1.009 93 R CA -0.552 55.556 56.100 0.012 0.000 0.864 93 R CB 0.621 30.920 30.300 -0.001 0.000 1.085 93 R HN 0.753 nan 8.270 nan 0.000 0.453 94 L N 5.019 126.253 121.223 0.018 0.000 2.305 94 L HA 0.395 4.735 4.340 -0.000 0.000 0.284 94 L C -0.213 176.653 176.870 -0.008 0.000 1.013 94 L CA -0.673 54.184 54.840 0.028 0.000 0.819 94 L CB 1.878 43.989 42.059 0.086 0.000 1.227 94 L HN 0.536 nan 8.230 nan 0.000 0.417 95 Q N 1.833 121.621 119.800 -0.020 0.000 2.312 95 Q HA 0.210 4.550 4.340 -0.000 0.000 0.263 95 Q C 0.032 175.986 176.000 -0.076 0.000 0.995 95 Q CA -0.642 55.136 55.803 -0.042 0.000 0.853 95 Q CB 2.832 31.549 28.738 -0.035 0.000 1.300 95 Q HN 0.440 nan 8.270 nan 0.000 0.448 96 Q N 1.835 121.564 119.800 -0.118 0.000 2.123 96 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 96 Q C -0.558 175.316 176.000 -0.211 0.000 0.966 96 Q CA 1.404 57.072 55.803 -0.225 0.000 0.845 96 Q CB 0.448 28.981 28.738 -0.342 0.000 0.907 96 Q HN 0.582 nan 8.270 nan 0.000 0.439 97 L N 0.385 121.535 121.223 -0.122 0.000 2.431 97 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 97 L C -1.211 175.635 176.870 -0.040 0.000 0.978 97 L CA -0.725 54.070 54.840 -0.076 0.000 0.822 97 L CB 2.354 44.395 42.059 -0.030 0.000 1.310 97 L HN -0.067 nan 8.230 nan 0.000 0.409 98 I N 3.295 123.846 120.570 -0.031 0.000 2.410 98 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 98 I C -0.135 175.976 176.117 -0.009 0.000 1.009 98 I CA -0.507 60.781 61.300 -0.020 0.000 1.111 98 I CB 1.326 39.311 38.000 -0.025 0.000 1.262 98 I HN 0.669 nan 8.210 nan 0.000 0.443 99 N N 5.412 124.111 118.700 -0.002 0.000 2.740 99 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 99 N C 0.248 175.764 175.510 0.009 0.000 1.062 99 N CA 0.675 53.726 53.050 0.003 0.000 0.704 99 N CB -0.959 37.527 38.487 -0.001 0.000 0.968 99 N HN 0.684 nan 8.380 nan 0.000 0.547 100 N N -1.806 116.905 118.700 0.017 0.000 2.741 100 N HA -0.227 4.512 4.740 -0.000 0.000 0.251 100 N C -0.714 174.817 175.510 0.034 0.000 1.112 100 N CA 1.291 54.360 53.050 0.032 0.000 0.750 100 N CB -0.856 37.648 38.487 0.028 0.000 1.119 100 N HN 0.678 nan 8.380 nan 0.000 0.561 101 Q N 0.150 119.961 119.800 0.018 0.000 2.316 101 Q HA 0.500 4.840 4.340 -0.000 0.000 0.264 101 Q C 0.146 176.144 176.000 -0.003 0.000 0.987 101 Q CA -0.473 55.338 55.803 0.013 0.000 0.852 101 Q CB 2.238 30.974 28.738 -0.003 0.000 1.287 101 Q HN 0.235 nan 8.270 nan 0.000 0.448 102 L N 4.122 125.351 121.223 0.010 0.000 2.477 102 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 102 L C 0.365 177.187 176.870 -0.080 0.000 1.157 102 L CA 0.130 54.945 54.840 -0.041 0.000 0.889 102 L CB 0.452 42.525 42.059 0.023 0.000 1.158 102 L HN 0.778 nan 8.230 nan 0.000 0.473 103 V N 0.429 120.269 119.914 -0.124 0.000 3.484 103 V HA 0.103 4.223 4.120 -0.000 0.000 0.252 103 V C 1.198 177.213 176.094 -0.132 0.000 1.282 103 V CA 0.416 62.650 62.300 -0.111 0.000 1.104 103 V CB 0.156 31.924 31.823 -0.093 0.000 0.868 103 V HN 0.918 nan 8.190 nan 0.000 0.457 104 S N 2.835 118.433 115.700 -0.171 0.000 3.247 104 S HA -0.097 4.373 4.470 -0.000 0.000 0.341 104 S C -1.347 173.195 174.600 -0.097 0.000 0.924 104 S CA 0.425 58.532 58.200 -0.155 0.000 1.323 104 S CB -1.086 61.996 63.200 -0.197 0.000 0.918 104 S HN 0.775 nan 8.310 nan 0.000 0.523 105 P HA 0.281 nan 4.420 nan 0.000 0.272 105 P C -0.294 176.966 177.300 -0.067 0.000 1.223 105 P CA -0.158 62.896 63.100 -0.077 0.000 0.784 105 P CB 0.519 32.189 31.700 -0.050 0.000 0.923 106 R N 1.370 121.785 120.500 -0.141 0.000 2.502 106 R HA 0.514 4.854 4.340 -0.000 0.000 0.298 106 R C -1.081 174.988 176.300 -0.386 0.000 1.018 106 R CA -0.733 55.246 56.100 -0.202 0.000 0.899 106 R CB 1.244 31.402 30.300 -0.235 0.000 1.181 106 R HN 0.382 nan 8.270 nan 0.000 0.444 107 V N 0.936 120.617 119.914 -0.389 0.000 3.046 107 V HA 0.720 4.840 4.120 -0.000 0.000 0.316 107 V C -1.431 174.360 176.094 -0.506 0.000 1.104 107 V CA -0.876 61.141 62.300 -0.470 0.000 1.006 107 V CB 1.758 33.511 31.823 -0.117 0.000 1.058 107 V HN 0.616 nan 8.190 nan 0.000 0.440 108 Y N 1.380 121.715 120.300 0.058 0.000 2.524 108 Y HA 0.776 5.326 4.550 -0.000 0.000 0.344 108 Y C -0.340 175.611 175.900 0.086 0.000 1.012 108 Y CA -1.578 56.531 58.100 0.014 0.000 1.068 108 Y CB 1.790 40.247 38.460 -0.006 0.000 1.249 108 Y HN 0.743 nan 8.280 nan 0.000 0.468 109 L N 3.061 124.416 121.223 0.219 0.000 2.276 109 L HA 0.533 4.873 4.340 -0.000 0.000 0.286 109 L C -1.096 175.907 176.870 0.221 0.000 1.061 109 L CA -0.058 54.876 54.840 0.158 0.000 0.807 109 L CB 0.241 42.352 42.059 0.086 0.000 1.177 109 L HN 0.560 nan 8.230 nan 0.000 0.429 110 L N 4.141 125.453 121.223 0.148 0.000 2.344 110 L HA 0.453 4.793 4.340 -0.000 0.000 0.272 110 L C 0.505 177.408 176.870 0.055 0.000 1.035 110 L CA -0.790 54.100 54.840 0.084 0.000 0.807 110 L CB 1.373 43.393 42.059 -0.064 0.000 1.237 110 L HN 0.618 nan 8.230 nan 0.000 0.442 111 E N 0.652 120.874 120.200 0.037 0.000 2.428 111 E HA -0.095 4.255 4.350 -0.000 0.000 0.257 111 E C 0.610 177.253 176.600 0.073 0.000 1.197 111 E CA 0.008 56.429 56.400 0.036 0.000 0.974 111 E CB 0.675 30.389 29.700 0.024 0.000 0.976 111 E HN 0.589 nan 8.360 nan 0.000 0.463 112 E N 1.203 121.450 120.200 0.079 0.000 2.118 112 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 112 E C 1.414 178.099 176.600 0.143 0.000 0.992 112 E CA 1.491 57.985 56.400 0.158 0.000 0.804 112 E CB -0.028 29.719 29.700 0.078 0.000 0.741 112 E HN 0.518 nan 8.360 nan 0.000 0.458 113 N N 0.449 119.177 118.700 0.048 0.000 2.550 113 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 113 N C 0.156 175.637 175.510 -0.048 0.000 1.110 113 N CA 1.076 54.128 53.050 0.002 0.000 0.912 113 N CB 0.027 38.514 38.487 0.001 0.000 0.968 113 N HN 0.103 nan 8.380 nan 0.000 0.448 114 K N -0.887 119.455 120.400 -0.098 0.000 3.529 114 K HA -0.198 4.122 4.320 -0.000 0.000 0.313 114 K C 0.683 177.211 176.600 -0.121 0.000 1.316 114 K CA 1.416 57.554 56.287 -0.248 0.000 0.988 114 K CB -1.068 31.165 32.500 -0.445 0.000 1.252 114 K HN 0.231 nan 8.250 nan 0.000 0.438 115 K N 0.653 121.028 120.400 -0.042 0.000 2.361 115 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 115 K C -0.118 176.414 176.600 -0.113 0.000 1.032 115 K CA 0.445 56.717 56.287 -0.024 0.000 1.048 115 K CB 0.403 32.898 32.500 -0.009 0.000 0.842 115 K HN 0.064 nan 8.250 nan 0.000 0.526 116 K N -0.283 120.037 120.400 -0.132 0.000 2.435 116 K HA 0.302 4.622 4.320 -0.000 0.000 0.251 116 K C -1.295 175.222 176.600 -0.138 0.000 0.954 116 K CA -0.899 55.297 56.287 -0.151 0.000 0.820 116 K CB 1.477 33.951 32.500 -0.043 0.000 1.292 116 K HN -0.216 nan 8.250 nan 0.000 0.436 117 Y N 1.208 121.508 120.300 0.000 0.000 2.397 117 Y HA 0.039 4.589 4.550 0.000 0.000 0.335 117 Y C 0.647 176.543 175.900 -0.007 0.000 1.213 117 Y CA -0.268 57.830 58.100 -0.003 0.000 1.391 117 Y CB 0.553 38.998 38.460 -0.025 0.000 1.293 117 Y HN 0.501 nan 8.280 nan 0.000 0.557 118 E N 3.400 123.705 120.200 0.174 0.000 2.029 118 E HA 0.126 4.476 4.350 -0.000 0.000 0.276 118 E C -0.996 175.639 176.600 0.057 0.000 1.163 118 E CA -0.289 56.166 56.400 0.092 0.000 0.909 118 E CB -0.055 29.688 29.700 0.072 0.000 1.046 118 E HN 0.294 nan 8.360 nan 0.000 0.406 119 M N 4.845 124.467 119.600 0.036 0.000 2.219 119 M HA 0.185 4.665 4.480 -0.000 0.000 0.353 119 M C -0.336 175.860 176.300 -0.172 0.000 1.304 119 M CA 0.023 55.274 55.300 -0.082 0.000 1.115 119 M CB -0.029 32.517 32.600 -0.090 0.000 1.664 119 M HN 0.474 nan 8.290 nan 0.000 0.459 120 L N 4.293 125.367 121.223 -0.248 0.000 2.317 120 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 120 L C 0.076 176.720 176.870 -0.376 0.000 1.024 120 L CA -0.574 54.162 54.840 -0.175 0.000 0.810 120 L CB 1.167 43.193 42.059 -0.055 0.000 1.240 120 L HN 0.584 nan 8.230 nan 0.000 0.427 121 H N 5.443 124.521 119.070 0.014 0.000 2.697 121 H HA 0.252 4.808 4.556 -0.000 0.000 0.270 121 H C 0.463 175.795 175.328 0.006 0.000 1.188 121 H CA -0.319 55.727 56.048 -0.003 0.000 1.322 121 H CB 1.544 31.312 29.762 0.010 0.000 1.405 121 H HN 0.581 nan 8.280 nan 0.000 0.502 122 L N 0.868 122.100 121.223 0.014 0.000 2.477 122 L HA 0.045 4.385 4.340 -0.000 0.000 0.220 122 L C 0.761 177.669 176.870 0.063 0.000 1.106 122 L CA 0.401 55.244 54.840 0.005 0.000 0.851 122 L CB 0.159 42.040 42.059 -0.297 0.000 0.994 122 L HN 0.317 nan 8.230 nan 0.000 0.462 123 T N 1.009 115.586 114.554 0.038 0.000 2.831 123 T HA 0.226 4.576 4.350 -0.000 0.000 0.291 123 T C 1.150 175.927 174.700 0.129 0.000 0.981 123 T CA 1.074 63.230 62.100 0.092 0.000 1.174 123 T CB 0.650 69.555 68.868 0.060 0.000 0.929 123 T HN 0.598 nan 8.240 nan 0.000 0.532 124 G N 2.847 111.743 108.800 0.161 0.000 2.157 124 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.248 124 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.248 124 G C 0.347 175.325 174.900 0.130 0.000 0.979 124 G CA 0.392 45.563 45.100 0.118 0.000 0.650 124 G HN 1.172 nan 8.290 nan 0.000 0.529 125 T N -3.044 111.633 114.554 0.205 0.000 2.742 125 T HA 0.765 5.115 4.350 -0.000 0.000 0.282 125 T C -0.689 174.167 174.700 0.261 0.000 1.025 125 T CA 0.068 62.285 62.100 0.195 0.000 1.020 125 T CB 2.981 71.965 68.868 0.192 0.000 1.317 125 T HN 0.566 nan 8.240 nan 0.000 0.538 126 E N -0.585 119.748 120.200 0.221 0.000 2.293 126 E HA 0.602 4.952 4.350 -0.000 0.000 0.270 126 E C -2.066 174.711 176.600 0.295 0.000 0.879 126 E CA -1.002 55.506 56.400 0.181 0.000 0.756 126 E CB 1.918 31.653 29.700 0.059 0.000 1.208 126 E HN 0.570 nan 8.360 nan 0.000 0.428 127 F N 2.348 122.389 119.950 0.151 0.000 2.529 127 F HA 0.557 5.084 4.527 0.000 0.000 0.320 127 F C -1.227 174.643 175.800 0.118 0.000 1.118 127 F CA -0.287 57.823 58.000 0.184 0.000 0.915 127 F CB 2.006 41.197 39.000 0.318 0.000 1.161 127 F HN 0.340 nan 8.300 nan 0.000 0.445 128 S N 5.715 121.308 115.700 -0.179 0.000 2.542 128 S HA 0.829 5.298 4.470 -0.000 0.000 0.293 128 S C -1.511 173.000 174.600 -0.149 0.000 1.089 128 S CA -0.508 57.614 58.200 -0.130 0.000 0.961 128 S CB 1.698 64.803 63.200 -0.157 0.000 1.062 128 S HN 0.592 nan 8.310 nan 0.000 0.483 129 F N -0.427 119.421 119.950 -0.170 0.000 2.678 129 F HA 0.699 5.226 4.527 -0.000 0.000 0.308 129 F C -1.479 174.265 175.800 -0.094 0.000 1.118 129 F CA -1.003 56.920 58.000 -0.129 0.000 0.959 129 F CB 0.799 39.776 39.000 -0.039 0.000 1.305 129 F HN 0.279 nan 8.300 nan 0.000 0.443 130 D N 1.504 121.923 120.400 0.031 0.000 2.268 130 D HA 0.671 5.311 4.640 -0.000 0.000 0.249 130 D C -1.122 175.182 176.300 0.006 0.000 1.008 130 D CA -0.350 53.587 54.000 -0.105 0.000 0.939 130 D CB 2.426 43.187 40.800 -0.066 0.000 1.170 130 D HN 0.633 nan 8.370 nan 0.000 0.468 131 V N 0.477 120.226 119.914 -0.275 0.000 3.048 131 V HA 0.285 4.404 4.120 -0.000 0.000 0.303 131 V C -1.640 174.223 176.094 -0.385 0.000 1.214 131 V CA -0.592 61.556 62.300 -0.252 0.000 0.984 131 V CB 2.270 33.974 31.823 -0.197 0.000 1.054 131 V HN 0.463 nan 8.190 nan 0.000 0.430 132 E N 5.964 126.020 120.200 -0.240 0.000 2.141 132 E HA 0.387 4.737 4.350 -0.000 0.000 0.259 132 E C -0.015 176.536 176.600 -0.081 0.000 0.883 132 E CA -0.544 55.765 56.400 -0.152 0.000 0.744 132 E CB 1.541 31.179 29.700 -0.104 0.000 1.150 132 E HN 0.579 nan 8.360 nan 0.000 0.420 133 M N 1.298 120.910 119.600 0.019 0.000 2.441 133 M HA 0.031 4.511 4.480 -0.000 0.000 0.244 133 M C 1.567 177.918 176.300 0.084 0.000 1.122 133 M CA 0.401 55.777 55.300 0.127 0.000 1.041 133 M CB -0.078 32.733 32.600 0.351 0.000 1.438 133 M HN 0.537 nan 8.290 nan 0.000 0.484 134 E N 1.966 122.194 120.200 0.046 0.000 2.147 134 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 134 E C 0.653 177.261 176.600 0.013 0.000 1.005 134 E CA 1.356 57.771 56.400 0.024 0.000 0.810 134 E CB 0.123 29.830 29.700 0.011 0.000 0.736 134 E HN 0.425 nan 8.360 nan 0.000 0.460 135 K N 0.113 120.518 120.400 0.008 0.000 2.551 135 K HA 0.206 4.526 4.320 -0.000 0.000 0.204 135 K C -0.204 176.402 176.600 0.011 0.000 1.033 135 K CA -0.039 56.251 56.287 0.005 0.000 1.187 135 K CB 0.235 32.732 32.500 -0.004 0.000 0.900 135 K HN 0.032 nan 8.250 nan 0.000 0.499 136 L N 2.342 123.578 121.223 0.022 0.000 2.318 136 L HA 0.406 4.746 4.340 -0.000 0.000 0.277 136 L C -2.475 174.403 176.870 0.013 0.000 1.008 136 L CA -2.212 52.642 54.840 0.025 0.000 0.846 136 L CB 1.096 43.181 42.059 0.043 0.000 1.220 136 L HN -0.077 nan 8.230 nan 0.000 0.423 137 P HA 0.234 nan 4.420 nan 0.000 0.284 137 P C -0.362 176.916 177.300 -0.036 0.000 1.292 137 P CA -0.847 62.243 63.100 -0.017 0.000 0.800 137 P CB 0.661 32.352 31.700 -0.015 0.000 1.188 138 c N -0.412 118.155 118.600 -0.054 0.000 2.550 138 c HA 0.327 4.897 4.570 -0.000 0.000 0.406 138 c C 2.076 176.111 174.090 -0.091 0.000 1.366 138 c CA 2.030 58.312 56.329 -0.079 0.000 1.712 138 c CB -1.617 40.847 42.510 -0.076 0.000 2.613 138 c HN 0.991 nan 8.230 nan 0.000 0.608 139 G N 2.429 111.155 108.800 -0.124 0.000 2.268 139 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.240 139 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.240 139 G C 0.098 174.927 174.900 -0.118 0.000 1.010 139 G CA 0.271 45.300 45.100 -0.119 0.000 0.618 139 G HN 0.582 nan 8.290 nan 0.000 0.516 140 M N 0.530 120.071 119.600 -0.099 0.000 2.255 140 M HA 0.488 4.968 4.480 -0.000 0.000 0.336 140 M C 0.050 176.199 176.300 -0.252 0.000 1.135 140 M CA -0.632 54.606 55.300 -0.103 0.000 1.145 140 M CB 1.106 33.691 32.600 -0.025 0.000 1.473 140 M HN 0.221 nan 8.290 nan 0.000 0.462 141 N N 0.913 119.408 118.700 -0.342 0.000 2.577 141 N HA 0.399 5.139 4.740 -0.000 0.000 0.275 141 N C -1.176 174.300 175.510 -0.058 0.000 1.091 141 N CA -0.104 52.731 53.050 -0.358 0.000 0.843 141 N CB 1.340 39.321 38.487 -0.843 0.000 1.295 141 N HN 0.814 nan 8.380 nan 0.000 0.530 142 G N 1.440 110.321 108.800 0.135 0.000 2.329 142 G HA2 0.669 4.629 3.960 -0.000 0.000 0.309 142 G HA3 0.669 4.629 3.960 -0.000 0.000 0.309 142 G C -0.767 174.503 174.900 0.616 0.000 1.110 142 G CA -0.408 44.902 45.100 0.350 0.000 0.923 142 G HN 0.586 nan 8.290 nan 0.000 0.430 143 A N 2.812 126.063 122.820 0.718 0.000 2.371 143 A HA 0.761 5.081 4.320 -0.000 0.000 0.311 143 A C -0.978 176.881 177.584 0.459 0.000 1.068 143 A CA -0.643 51.802 52.037 0.680 0.000 0.744 143 A CB 1.713 21.123 19.000 0.683 0.000 1.239 143 A HN 0.888 nan 8.150 nan 0.000 0.435 144 L N 3.493 124.909 121.223 0.321 0.000 2.325 144 L HA 0.825 5.165 4.340 -0.000 0.000 0.281 144 L C -1.303 175.637 176.870 0.118 0.000 1.004 144 L CA -0.619 54.115 54.840 -0.175 0.000 0.823 144 L CB 1.097 42.713 42.059 -0.738 0.000 1.236 144 L HN 0.886 nan 8.230 nan 0.000 0.415 145 Y N 3.067 123.319 120.300 -0.079 0.000 2.705 145 Y HA 0.784 5.334 4.550 0.000 0.000 0.332 145 Y C -1.944 173.910 175.900 -0.078 0.000 1.221 145 Y CA -1.605 56.482 58.100 -0.023 0.000 1.059 145 Y CB 1.065 39.580 38.460 0.092 0.000 1.298 145 Y HN 0.330 nan 8.280 nan 0.000 0.459 146 L N 1.204 122.481 121.223 0.090 0.000 2.354 146 L HA 0.855 5.195 4.340 -0.000 0.000 0.264 146 L C -0.467 176.422 176.870 0.033 0.000 1.008 146 L CA -0.523 54.274 54.840 -0.071 0.000 0.819 146 L CB 2.472 44.434 42.059 -0.162 0.000 1.339 146 L HN 0.779 nan 8.230 nan 0.000 0.420 147 S N -0.505 115.151 115.700 -0.073 0.000 2.595 147 S HA 0.336 4.806 4.470 -0.000 0.000 0.281 147 S C -0.913 173.592 174.600 -0.159 0.000 1.117 147 S CA -0.701 57.442 58.200 -0.095 0.000 0.873 147 S CB 2.061 65.168 63.200 -0.153 0.000 1.108 147 S HN 0.580 nan 8.310 nan 0.000 0.477 148 E N 2.147 122.262 120.200 -0.141 0.000 1.964 148 E HA 0.261 4.611 4.350 -0.000 0.000 0.264 148 E C -0.776 175.742 176.600 -0.136 0.000 1.120 148 E CA -0.093 56.230 56.400 -0.128 0.000 1.061 148 E CB 0.042 29.688 29.700 -0.089 0.000 1.190 148 E HN 0.455 nan 8.360 nan 0.000 0.459 149 M N 3.549 123.039 119.600 -0.184 0.000 2.288 149 M HA 0.300 4.780 4.480 -0.000 0.000 0.334 149 M C -2.062 174.196 176.300 -0.070 0.000 1.150 149 M CA -1.957 53.234 55.300 -0.181 0.000 1.118 149 M CB 0.871 33.260 32.600 -0.353 0.000 1.501 149 M HN 0.207 nan 8.290 nan 0.000 0.462 150 P HA -0.023 nan 4.420 nan 0.000 0.271 150 P C -0.514 176.878 177.300 0.154 0.000 1.216 150 P CA 0.081 63.216 63.100 0.058 0.000 0.771 150 P CB 0.591 32.330 31.700 0.064 0.000 0.864 151 Q N 2.529 122.410 119.800 0.136 0.000 2.170 151 Q HA -0.187 4.153 4.340 -0.000 0.000 0.203 151 Q C 0.947 177.005 176.000 0.096 0.000 0.976 151 Q CA 1.712 57.628 55.803 0.188 0.000 0.858 151 Q CB -0.045 28.750 28.738 0.095 0.000 0.907 151 Q HN 0.483 nan 8.270 nan 0.000 0.433 152 D N -1.848 118.583 120.400 0.051 0.000 2.328 152 D HA 0.069 4.709 4.640 -0.000 0.000 0.221 152 D C 0.975 177.276 176.300 0.002 0.000 1.072 152 D CA 0.738 54.729 54.000 -0.014 0.000 0.850 152 D CB 0.071 40.872 40.800 0.002 0.000 0.922 152 D HN 0.413 nan 8.370 nan 0.000 0.516 153 G N -0.272 108.589 108.800 0.102 0.000 2.162 153 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.260 153 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.260 153 G C 1.144 176.115 174.900 0.119 0.000 0.976 153 G CA 0.437 45.640 45.100 0.172 0.000 0.655 153 G HN 1.423 nan 8.290 nan 0.000 0.533 154 G N -0.959 107.891 108.800 0.084 0.000 2.179 154 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 154 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 154 G C 1.061 175.990 174.900 0.049 0.000 0.990 154 G CA 1.069 46.208 45.100 0.065 0.000 0.646 154 G HN 0.854 nan 8.290 nan 0.000 0.517 155 K N 1.029 121.454 120.400 0.042 0.000 2.063 155 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 155 K C 2.778 179.392 176.600 0.023 0.000 1.048 155 K CA 1.906 58.211 56.287 0.031 0.000 0.928 155 K CB -0.259 32.253 32.500 0.020 0.000 0.713 155 K HN 0.655 nan 8.250 nan 0.000 0.442 156 S N 0.436 116.149 115.700 0.021 0.000 2.555 156 S HA -0.091 4.379 4.470 -0.000 0.000 0.230 156 S C 1.872 176.482 174.600 0.017 0.000 0.978 156 S CA 1.334 59.544 58.200 0.016 0.000 0.934 156 S CB -0.549 62.660 63.200 0.015 0.000 0.766 156 S HN 0.402 nan 8.310 nan 0.000 0.533 157 T N -1.994 112.572 114.554 0.021 0.000 3.085 157 T HA 0.269 4.619 4.350 -0.000 0.000 0.263 157 T C 0.575 175.284 174.700 0.015 0.000 1.127 157 T CA 0.419 62.530 62.100 0.018 0.000 1.103 157 T CB -0.160 68.719 68.868 0.019 0.000 0.921 157 T HN 0.320 nan 8.240 nan 0.000 0.510 158 S N -0.578 115.133 115.700 0.018 0.000 2.542 158 S HA 0.389 4.859 4.470 -0.000 0.000 0.276 158 S C 0.429 175.040 174.600 0.017 0.000 1.148 158 S CA -0.983 57.228 58.200 0.018 0.000 0.886 158 S CB 1.297 64.512 63.200 0.024 0.000 1.109 158 S HN 0.255 nan 8.310 nan 0.000 0.458 159 R N 2.357 122.865 120.500 0.013 0.000 2.189 159 R HA 0.049 4.389 4.340 -0.000 0.000 0.218 159 R C 0.689 176.997 176.300 0.015 0.000 1.074 159 R CA 0.545 56.652 56.100 0.011 0.000 0.991 159 R CB -0.423 29.881 30.300 0.007 0.000 0.883 159 R HN 0.498 nan 8.270 nan 0.000 0.457 160 N N 1.038 119.751 118.700 0.020 0.000 2.550 160 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 160 N C 0.235 175.767 175.510 0.037 0.000 1.110 160 N CA 0.444 53.510 53.050 0.028 0.000 0.912 160 N CB 0.237 38.744 38.487 0.034 0.000 0.968 160 N HN -0.013 nan 8.380 nan 0.000 0.448 161 S N 0.736 116.457 115.700 0.036 0.000 2.411 161 S HA 0.246 4.715 4.470 -0.000 0.000 0.294 161 S C 0.883 175.501 174.600 0.030 0.000 1.115 161 S CA -0.522 57.703 58.200 0.043 0.000 1.071 161 S CB 0.432 63.661 63.200 0.048 0.000 0.967 161 S HN 0.106 nan 8.310 nan 0.000 0.488 162 K N 3.335 123.749 120.400 0.023 0.000 2.474 162 K HA 0.229 4.549 4.320 -0.000 0.000 0.204 162 K C 1.923 178.549 176.600 0.044 0.000 1.220 162 K CA 0.489 56.786 56.287 0.018 0.000 0.966 162 K CB 0.006 32.502 32.500 -0.006 0.000 1.049 162 K HN 0.531 nan 8.250 nan 0.000 0.554 163 A N 2.259 125.103 122.820 0.040 0.000 1.858 163 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 163 A C 1.316 179.026 177.584 0.211 0.000 1.190 163 A CA 1.896 54.008 52.037 0.125 0.000 0.617 163 A CB -1.000 18.023 19.000 0.039 0.000 0.827 163 A HN 0.420 nan 8.150 nan 0.000 0.443 164 G N -2.316 106.555 108.800 0.117 0.000 2.645 164 G HA2 0.092 4.052 3.960 -0.000 0.000 0.246 164 G HA3 0.092 4.052 3.960 -0.000 0.000 0.246 164 G C 1.063 175.981 174.900 0.030 0.000 1.322 164 G CA 1.014 46.154 45.100 0.066 0.000 0.898 164 G HN 1.529 nan 8.290 nan 0.000 0.573 165 A N -1.772 120.938 122.820 -0.184 0.000 1.930 165 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 165 A C 2.137 179.578 177.584 -0.239 0.000 1.175 165 A CA 2.475 54.161 52.037 -0.586 0.000 0.627 165 A CB -0.534 17.866 19.000 -0.999 0.000 0.815 165 A HN 1.488 nan 8.150 nan 0.000 0.443 166 Y N -0.921 119.230 120.300 -0.247 0.000 2.193 166 Y HA -0.257 4.293 4.550 -0.000 0.000 0.285 166 Y C 1.360 177.122 175.900 -0.230 0.000 1.166 166 Y CA 2.030 59.971 58.100 -0.265 0.000 1.181 166 Y CB -0.203 38.037 38.460 -0.367 0.000 0.976 166 Y HN 0.417 nan 8.280 nan 0.000 0.520 167 Y N -0.707 119.702 120.300 0.183 0.000 2.555 167 Y HA 0.355 4.904 4.550 -0.000 0.000 0.259 167 Y C 1.440 177.321 175.900 -0.032 0.000 1.179 167 Y CA -0.046 58.021 58.100 -0.055 0.000 1.230 167 Y CB 0.476 38.822 38.460 -0.190 0.000 1.146 167 Y HN 0.114 nan 8.280 nan 0.000 0.526 168 G N 0.517 109.511 108.800 0.323 0.000 2.212 168 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.255 168 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.255 168 G C 0.272 175.471 174.900 0.498 0.000 1.062 168 G CA 0.036 45.474 45.100 0.562 0.000 0.815 168 G HN 0.625 nan 8.290 nan 0.000 0.497 169 A N -1.028 122.003 122.820 0.352 0.000 2.242 169 A HA 0.965 5.285 4.320 -0.000 0.000 0.304 169 A C 1.877 179.621 177.584 0.266 0.000 1.100 169 A CA 0.805 52.996 52.037 0.257 0.000 0.860 169 A CB 0.551 19.648 19.000 0.162 0.000 1.168 169 A HN 2.306 nan 8.150 nan 0.000 0.503 170 G N -2.266 106.652 108.800 0.196 0.000 2.137 170 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 170 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 170 G C -0.003 174.927 174.900 0.050 0.000 1.002 170 G CA 0.474 45.652 45.100 0.130 0.000 0.702 170 G HN 1.366 nan 8.290 nan 0.000 0.515 171 Y N 1.064 121.350 120.300 -0.025 0.000 2.597 171 Y HA 0.362 4.912 4.550 -0.000 0.000 0.336 171 Y C 1.133 177.048 175.900 0.025 0.000 1.216 171 Y CA 0.295 58.366 58.100 -0.048 0.000 1.463 171 Y CB 0.316 38.836 38.460 0.100 0.000 1.303 171 Y HN 0.901 nan 8.280 nan 0.000 0.576 172 c N 4.012 122.069 118.600 -0.905 0.000 3.318 172 c HA 0.893 5.463 4.570 -0.000 0.000 0.322 172 c C -1.307 172.297 174.090 -0.809 0.000 1.398 172 c CA -0.589 55.372 56.329 -0.614 0.000 1.339 172 c CB 1.418 43.759 42.510 -0.282 0.000 1.668 172 c HN 0.947 nan 8.230 nan 0.000 0.462 173 D N -0.651 119.516 120.400 -0.388 0.000 2.713 173 D HA 0.518 5.158 4.640 -0.000 0.000 0.306 173 D C 0.138 176.310 176.300 -0.214 0.000 1.299 173 D CA -0.005 53.834 54.000 -0.268 0.000 0.823 173 D CB 1.068 41.765 40.800 -0.172 0.000 1.353 173 D HN 1.109 nan 8.370 nan 0.000 0.447 174 A N -0.662 122.018 122.820 -0.234 0.000 2.235 174 A HA -0.013 4.307 4.320 -0.000 0.000 0.208 174 A C 1.132 178.557 177.584 -0.266 0.000 1.172 174 A CA 0.661 52.573 52.037 -0.210 0.000 0.786 174 A CB -0.494 18.405 19.000 -0.168 0.000 0.804 174 A HN 0.337 nan 8.150 nan 0.000 0.479 175 Q N -1.854 117.716 119.800 -0.383 0.000 2.425 175 Q HA 0.075 4.415 4.340 -0.000 0.000 0.204 175 Q C 0.722 176.412 176.000 -0.517 0.000 0.933 175 Q CA 0.281 55.746 55.803 -0.563 0.000 0.939 175 Q CB -0.878 27.204 28.738 -1.093 0.000 1.044 175 Q HN 0.621 nan 8.270 nan 0.000 0.513 176 c N 1.932 120.345 118.600 -0.311 0.000 4.114 176 c HA -0.204 4.366 4.570 -0.000 0.000 0.300 176 c C -0.035 173.972 174.090 -0.140 0.000 1.423 176 c CA -0.349 55.879 56.329 -0.168 0.000 2.034 176 c CB -3.019 39.432 42.510 -0.099 0.000 1.299 176 c HN 0.303 nan 8.230 nan 0.000 0.727 177 Y N -0.785 119.486 120.300 -0.048 0.000 2.497 177 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 177 Y C 0.811 176.595 175.900 -0.193 0.000 1.199 177 Y CA -0.054 57.953 58.100 -0.156 0.000 1.425 177 Y CB 0.345 38.714 38.460 -0.152 0.000 1.291 177 Y HN 0.156 nan 8.280 nan 0.000 0.562 178 V N 4.104 123.952 119.914 -0.110 0.000 2.427 178 V HA 0.227 4.347 4.120 -0.000 0.000 0.268 178 V C 0.225 176.191 176.094 -0.213 0.000 1.046 178 V CA -0.337 61.878 62.300 -0.141 0.000 0.970 178 V CB 0.079 31.813 31.823 -0.148 0.000 1.001 178 V HN 0.911 nan 8.190 nan 0.000 0.476 179 T N 3.821 118.327 114.554 -0.079 0.000 2.912 179 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 179 T C -1.846 172.857 174.700 0.006 0.000 1.030 179 T CA -2.155 59.946 62.100 0.001 0.000 1.020 179 T CB 2.299 71.273 68.868 0.177 0.000 1.056 179 T HN 0.356 nan 8.240 nan 0.000 0.480 180 P HA 0.089 nan 4.420 nan 0.000 0.220 180 P C -0.271 176.800 177.300 -0.382 0.000 1.148 180 P CA 0.714 63.721 63.100 -0.154 0.000 0.803 180 P CB -0.026 31.616 31.700 -0.096 0.000 0.782 181 F N -0.558 119.426 119.950 0.057 0.000 2.546 181 F HA 0.557 5.084 4.527 -0.000 0.000 0.320 181 F C 0.207 176.047 175.800 0.067 0.000 1.076 181 F CA -1.173 56.862 58.000 0.058 0.000 0.928 181 F CB 1.931 40.974 39.000 0.072 0.000 1.189 181 F HN -0.348 nan 8.300 nan 0.000 0.465 182 I N 3.144 123.848 120.570 0.223 0.000 2.571 182 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 182 I C -0.427 175.765 176.117 0.126 0.000 1.115 182 I CA -0.213 61.167 61.300 0.135 0.000 1.045 182 I CB 1.176 39.206 38.000 0.050 0.000 1.238 182 I HN 0.649 nan 8.210 nan 0.000 0.424 183 N N 5.284 124.050 118.700 0.111 0.000 2.708 183 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 183 N C 0.877 176.454 175.510 0.112 0.000 1.097 183 N CA 1.469 54.575 53.050 0.094 0.000 0.710 183 N CB -1.098 37.425 38.487 0.059 0.000 1.032 183 N HN 1.383 nan 8.380 nan 0.000 0.551 184 G N -1.802 107.085 108.800 0.146 0.000 2.249 184 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.273 184 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.273 184 G C 0.183 175.186 174.900 0.171 0.000 1.036 184 G CA 1.023 46.200 45.100 0.128 0.000 0.824 184 G HN 1.313 nan 8.290 nan 0.000 0.504 185 V N -3.552 116.511 119.914 0.249 0.000 3.130 185 V HA 0.982 5.101 4.120 -0.000 0.000 0.310 185 V C 0.773 177.031 176.094 0.273 0.000 1.158 185 V CA -0.542 61.901 62.300 0.239 0.000 1.029 185 V CB 1.577 33.465 31.823 0.108 0.000 1.057 185 V HN 1.396 nan 8.190 nan 0.000 0.436 186 G N 0.424 109.279 108.800 0.091 0.000 2.365 186 G HA2 0.134 4.094 3.960 -0.000 0.000 0.249 186 G HA3 0.134 4.094 3.960 -0.000 0.000 0.249 186 G C 0.150 174.949 174.900 -0.168 0.000 1.288 186 G CA -0.050 44.904 45.100 -0.244 0.000 0.887 186 G HN 1.056 nan 8.290 nan 0.000 0.524 187 N N 2.869 121.432 118.700 -0.229 0.000 3.254 187 N HA 0.003 4.743 4.740 -0.000 0.000 0.308 187 N C 1.603 177.036 175.510 -0.128 0.000 1.281 187 N CA -0.902 52.066 53.050 -0.137 0.000 1.212 187 N CB -0.033 38.383 38.487 -0.118 0.000 1.478 187 N HN 0.346 nan 8.380 nan 0.000 0.548 188 I N 1.000 121.505 120.570 -0.109 0.000 2.185 188 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 188 I C 1.697 177.769 176.117 -0.076 0.000 1.088 188 I CA 1.669 62.916 61.300 -0.089 0.000 1.347 188 I CB -0.761 37.199 38.000 -0.066 0.000 1.041 188 I HN 0.432 nan 8.210 nan 0.000 0.415 189 K N 0.605 120.961 120.400 -0.072 0.000 2.487 189 K HA 0.213 4.533 4.320 -0.000 0.000 0.192 189 K C 1.123 177.682 176.600 -0.068 0.000 1.027 189 K CA 0.608 56.856 56.287 -0.066 0.000 1.054 189 K CB -0.056 32.404 32.500 -0.067 0.000 0.824 189 K HN 0.462 nan 8.250 nan 0.000 0.510 190 G N 2.694 111.448 108.800 -0.077 0.000 2.295 190 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.287 190 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.287 190 G C -0.421 174.436 174.900 -0.073 0.000 1.055 190 G CA 0.108 45.162 45.100 -0.078 0.000 0.922 190 G HN 0.390 nan 8.290 nan 0.000 0.503 191 Q N -0.353 119.402 119.800 -0.076 0.000 2.373 191 Q HA 0.482 4.822 4.340 -0.000 0.000 0.255 191 Q C 1.185 177.147 176.000 -0.063 0.000 0.980 191 Q CA 0.166 55.923 55.803 -0.076 0.000 0.882 191 Q CB 0.902 29.578 28.738 -0.104 0.000 1.249 191 Q HN 0.510 nan 8.270 nan 0.000 0.438 192 G N 0.551 109.321 108.800 -0.050 0.000 2.483 192 G HA2 0.317 4.277 3.960 -0.000 0.000 0.248 192 G HA3 0.317 4.277 3.960 -0.000 0.000 0.248 192 G C -0.585 174.299 174.900 -0.025 0.000 1.248 192 G CA -0.504 44.574 45.100 -0.036 0.000 0.838 192 G HN 0.407 nan 8.290 nan 0.000 0.566 193 V N 1.576 121.485 119.914 -0.009 0.000 2.318 193 V HA 0.266 4.386 4.120 -0.000 0.000 0.271 193 V C 0.013 176.090 176.094 -0.028 0.000 1.030 193 V CA -0.726 61.571 62.300 -0.005 0.000 0.844 193 V CB 0.222 32.062 31.823 0.028 0.000 1.015 193 V HN 0.822 nan 8.190 nan 0.000 0.460 194 c N 4.272 122.869 118.600 -0.005 0.000 2.454 194 c HA 0.955 5.525 4.570 -0.000 0.000 0.336 194 c C 0.326 174.397 174.090 -0.031 0.000 1.189 194 c CA -0.868 55.447 56.329 -0.023 0.000 1.877 194 c CB 0.716 43.253 42.510 0.045 0.000 2.348 194 c HN 1.121 nan 8.230 nan 0.000 0.508 195 c N 0.975 119.527 118.600 -0.080 0.000 3.292 195 c HA 0.465 5.035 4.570 -0.000 0.000 0.338 195 c C -1.013 173.026 174.090 -0.085 0.000 1.323 195 c CA -0.912 55.369 56.329 -0.081 0.000 1.232 195 c CB 0.272 42.717 42.510 -0.108 0.000 1.517 195 c HN 0.879 nan 8.230 nan 0.000 0.470 196 N N 1.376 120.036 118.700 -0.067 0.000 2.395 196 N HA 0.453 5.193 4.740 -0.000 0.000 0.246 196 N C 0.063 175.550 175.510 -0.038 0.000 1.246 196 N CA 1.385 54.408 53.050 -0.044 0.000 0.879 196 N CB 0.837 39.297 38.487 -0.046 0.000 1.098 196 N HN 1.080 nan 8.380 nan 0.000 0.444 197 E N 1.082 121.292 120.200 0.015 0.000 2.292 197 E HA 0.473 4.823 4.350 -0.000 0.000 0.272 197 E C -1.472 175.207 176.600 0.133 0.000 0.881 197 E CA -0.811 55.617 56.400 0.047 0.000 0.754 197 E CB 1.775 nan 29.700 nan 0.000 1.201 197 E HN 0.447 nan 8.360 nan 0.000 0.425 198 L N 1.984 123.284 121.223 0.128 0.000 2.388 198 L HA 0.421 4.761 4.340 -0.000 0.000 0.267 198 L C -1.127 175.870 176.870 0.212 0.000 0.995 198 L CA -0.615 54.306 54.840 0.135 0.000 0.864 198 L CB 1.733 43.785 42.059 -0.012 0.000 1.216 198 L HN 0.593 nan 8.230 nan 0.000 0.430 199 D N 6.090 126.657 120.400 0.278 0.000 2.435 199 D HA 0.173 4.813 4.640 -0.000 0.000 0.230 199 D C 1.495 177.987 176.300 0.320 0.000 1.215 199 D CA 0.247 54.433 54.000 0.310 0.000 0.947 199 D CB 0.974 41.968 40.800 0.323 0.000 1.048 199 D HN 0.597 nan 8.370 nan 0.000 0.512 200 I N 0.687 121.446 120.570 0.315 0.000 2.163 200 I HA -0.101 4.069 4.170 -0.000 0.000 0.240 200 I C 1.076 177.537 176.117 0.573 0.000 1.081 200 I CA 0.937 62.463 61.300 0.377 0.000 1.353 200 I CB 0.251 38.397 38.000 0.243 0.000 1.054 200 I HN 0.350 nan 8.210 nan 0.000 0.407 201 W N 2.239 123.727 121.300 0.314 0.000 2.830 201 W HA 0.404 5.064 4.660 0.001 0.000 0.335 201 W C -1.331 175.427 176.519 0.399 0.000 1.043 201 W CA -0.479 57.105 57.345 0.398 0.000 1.239 201 W CB 1.739 31.493 29.460 0.489 0.000 1.378 201 W HN -0.032 nan 8.180 nan 0.000 0.456 202 E N 4.101 124.367 120.200 0.110 0.000 2.255 202 E HA 0.639 4.989 4.350 -0.000 0.000 0.256 202 E C -0.753 175.729 176.600 -0.198 0.000 0.887 202 E CA -0.313 56.170 56.400 0.139 0.000 0.782 202 E CB 1.942 31.867 29.700 0.375 0.000 1.214 202 E HN 0.442 nan 8.360 nan 0.000 0.417 203 A N 3.203 125.879 122.820 -0.239 0.000 2.599 203 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 203 A C -1.375 176.167 177.584 -0.070 0.000 1.101 203 A CA -0.904 50.958 52.037 -0.291 0.000 0.674 203 A CB 1.478 20.063 19.000 -0.690 0.000 1.277 203 A HN 0.657 nan 8.150 nan 0.000 0.419 204 N N -1.600 117.089 118.700 -0.018 0.000 3.343 204 N HA 0.470 5.210 4.740 -0.000 0.000 0.330 204 N C 0.540 176.152 175.510 0.170 0.000 1.560 204 N CA 0.108 53.188 53.050 0.051 0.000 0.752 204 N CB 0.646 39.112 38.487 -0.035 0.000 1.863 204 N HN 0.747 nan 8.380 nan 0.000 0.636 205 S N -1.676 114.089 115.700 0.107 0.000 2.561 205 S HA 0.059 4.529 4.470 -0.000 0.000 0.225 205 S C 0.868 175.437 174.600 -0.052 0.000 0.977 205 S CA 0.085 58.322 58.200 0.062 0.000 0.926 205 S CB -0.305 62.891 63.200 -0.005 0.000 0.769 205 S HN 0.471 nan 8.310 nan 0.000 0.533 206 R N 1.363 121.868 120.500 0.008 0.000 2.237 206 R HA 0.560 4.900 4.340 -0.000 0.000 0.195 206 R C 0.543 176.900 176.300 0.095 0.000 0.956 206 R CA 0.747 56.821 56.100 -0.044 0.000 1.029 206 R CB -0.434 29.834 30.300 -0.052 0.000 0.972 206 R HN 0.488 nan 8.270 nan 0.000 0.493 207 A N 0.451 123.399 122.820 0.213 0.000 2.594 207 A HA 0.585 4.905 4.320 -0.000 0.000 0.296 207 A C -0.913 176.621 177.584 -0.083 0.000 1.061 207 A CA -0.587 51.541 52.037 0.152 0.000 0.689 207 A CB 1.327 20.351 19.000 0.039 0.000 1.280 207 A HN 0.062 nan 8.150 nan 0.000 0.406 208 T N -0.033 114.347 114.554 -0.291 0.000 2.932 208 T HA 0.796 5.146 4.350 -0.000 0.000 0.289 208 T C -0.556 174.109 174.700 -0.059 0.000 1.039 208 T CA -0.419 61.403 62.100 -0.464 0.000 1.024 208 T CB 1.491 69.915 68.868 -0.741 0.000 1.090 208 T HN 0.974 nan 8.240 nan 0.000 0.496 209 H N -0.552 118.432 119.070 -0.143 0.000 3.012 209 H HA 0.723 5.279 4.556 -0.000 0.000 0.367 209 H C -1.726 173.704 175.328 0.171 0.000 1.211 209 H CA -0.905 55.201 56.048 0.097 0.000 1.139 209 H CB 1.230 31.130 29.762 0.231 0.000 1.838 209 H HN 0.630 nan 8.280 nan 0.000 0.550 210 I N 2.659 123.200 120.570 -0.048 0.000 2.619 210 I HA 0.683 4.853 4.170 -0.000 0.000 0.292 210 I C -1.213 174.864 176.117 -0.068 0.000 1.100 210 I CA -0.893 60.463 61.300 0.093 0.000 1.043 210 I CB 2.101 40.189 38.000 0.146 0.000 1.239 210 I HN 0.741 nan 8.210 nan 0.000 0.420 211 A N 6.758 129.638 122.820 0.101 0.000 2.513 211 A HA 0.672 4.992 4.320 -0.000 0.000 0.285 211 A C -3.025 174.606 177.584 0.077 0.000 1.047 211 A CA -1.109 50.943 52.037 0.024 0.000 0.864 211 A CB 1.131 20.172 19.000 0.068 0.000 1.373 211 A HN 0.299 nan 8.150 nan 0.000 0.403 212 P HA 0.341 nan 4.420 nan 0.000 0.275 212 P C -0.906 176.426 177.300 0.053 0.000 1.227 212 P CA 0.387 63.578 63.100 0.151 0.000 0.781 212 P CB 0.351 32.222 31.700 0.286 0.000 0.906 213 H N 2.768 121.929 119.070 0.151 0.000 3.036 213 H HA 0.251 4.807 4.556 -0.000 0.000 0.295 213 H C -2.367 172.983 175.328 0.037 0.000 1.124 213 H CA -1.719 54.395 56.048 0.110 0.000 1.507 213 H CB 1.578 31.359 29.762 0.031 0.000 1.591 213 H HN 0.326 nan 8.280 nan 0.000 0.510 214 P HA 0.167 nan 4.420 nan 0.000 0.274 214 P C -0.202 177.075 177.300 -0.039 0.000 1.237 214 P CA -0.288 62.788 63.100 -0.041 0.000 0.793 214 P CB 1.217 32.797 31.700 -0.200 0.000 0.977 215 c N 0.682 119.243 118.600 -0.066 0.000 2.712 215 c HA 0.313 4.883 4.570 -0.000 0.000 0.308 215 c C 1.762 175.783 174.090 -0.114 0.000 1.201 215 c CA -0.157 56.121 56.329 -0.086 0.000 1.554 215 c CB 1.390 43.848 42.510 -0.087 0.000 2.117 215 c HN 0.644 nan 8.230 nan 0.000 0.480 216 S N 0.232 115.850 115.700 -0.136 0.000 2.603 216 S HA 0.059 4.529 4.470 -0.000 0.000 0.220 216 S C 0.256 174.741 174.600 -0.191 0.000 0.967 216 S CA 0.505 58.617 58.200 -0.146 0.000 0.920 216 S CB -0.223 62.897 63.200 -0.135 0.000 0.773 216 S HN 0.690 nan 8.310 nan 0.000 0.529 217 K N 2.995 123.250 120.400 -0.241 0.000 2.244 217 K HA 0.505 4.825 4.320 -0.000 0.000 0.260 217 K C -2.978 173.535 176.600 -0.145 0.000 0.951 217 K CA -2.501 53.616 56.287 -0.284 0.000 0.826 217 K CB 1.380 33.509 32.500 -0.619 0.000 1.108 217 K HN 0.111 nan 8.250 nan 0.000 0.433 218 P HA 0.134 nan 4.420 nan 0.000 0.274 218 P C 0.568 177.860 177.300 -0.013 0.000 1.231 218 P CA 0.259 63.333 63.100 -0.044 0.000 0.790 218 P CB 0.588 32.272 31.700 -0.028 0.000 0.951 219 G N 1.280 110.071 108.800 -0.016 0.000 2.601 219 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.261 219 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.261 219 G C -0.802 174.103 174.900 0.008 0.000 1.289 219 G CA -0.091 45.006 45.100 -0.004 0.000 0.920 219 G HN 0.749 nan 8.290 nan 0.000 0.571 220 L N 0.341 121.575 121.223 0.019 0.000 2.290 220 L HA 0.719 5.059 4.340 -0.000 0.000 0.284 220 L C -0.438 176.493 176.870 0.102 0.000 1.078 220 L CA -1.005 53.852 54.840 0.027 0.000 0.815 220 L CB 0.716 42.771 42.059 -0.006 0.000 1.162 220 L HN 0.722 nan 8.230 nan 0.000 0.435 221 Y N 3.885 124.156 120.300 -0.048 0.000 2.406 221 Y HA 0.588 5.138 4.550 -0.000 0.000 0.340 221 Y C 0.182 176.059 175.900 -0.038 0.000 0.975 221 Y CA -0.859 57.218 58.100 -0.038 0.000 1.056 221 Y CB 1.932 40.367 38.460 -0.041 0.000 1.210 221 Y HN 0.577 nan 8.280 nan 0.000 0.448 222 G N 4.893 113.446 108.800 -0.412 0.000 2.356 222 G HA2 0.407 4.367 3.960 -0.000 0.000 0.300 222 G HA3 0.407 4.367 3.960 -0.000 0.000 0.300 222 G C -0.265 174.378 174.900 -0.429 0.000 1.107 222 G CA -0.338 44.575 45.100 -0.311 0.000 0.960 222 G HN 0.977 nan 8.290 nan 0.000 0.418 223 c N 2.057 120.582 118.600 -0.124 0.000 2.443 223 c HA 0.944 5.514 4.570 -0.000 0.000 0.369 223 c C 0.583 174.655 174.090 -0.031 0.000 1.241 223 c CA -0.738 55.603 56.329 0.020 0.000 2.413 223 c CB 0.818 43.404 42.510 0.127 0.000 2.451 223 c HN 0.761 nan 8.230 nan 0.000 0.595 224 T N 0.184 114.740 114.554 0.004 0.000 2.900 224 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 224 T C 0.697 175.402 174.700 0.007 0.000 1.044 224 T CA 0.395 62.488 62.100 -0.011 0.000 0.995 224 T CB 1.026 69.876 68.868 -0.029 0.000 1.072 224 T HN 2.355 nan 8.240 nan 0.000 0.473 225 G N 2.646 111.444 108.800 -0.004 0.000 2.660 225 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.321 225 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.321 225 G C 0.590 175.493 174.900 0.004 0.000 1.246 225 G CA 0.873 45.973 45.100 -0.001 0.000 1.000 225 G HN 0.745 nan 8.290 nan 0.000 0.550 226 D N 1.107 121.511 120.400 0.007 0.000 2.264 226 D HA 0.028 4.668 4.640 -0.000 0.000 0.208 226 D C 2.323 178.628 176.300 0.009 0.000 0.966 226 D CA 1.275 55.278 54.000 0.005 0.000 0.864 226 D CB -0.298 40.504 40.800 0.002 0.000 0.933 226 D HN 0.724 nan 8.370 nan 0.000 0.499 227 E N -0.157 120.058 120.200 0.025 0.000 2.160 227 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 227 E C 1.844 178.461 176.600 0.027 0.000 0.991 227 E CA 0.860 57.284 56.400 0.040 0.000 0.810 227 E CB -0.012 29.756 29.700 0.114 0.000 0.742 227 E HN 0.297 nan 8.360 nan 0.000 0.466 228 c N 0.411 119.022 118.600 0.018 0.000 2.481 228 c HA 0.122 4.692 4.570 -0.000 0.000 0.275 228 c C 1.570 175.648 174.090 -0.019 0.000 1.419 228 c CA -0.098 56.229 56.329 -0.003 0.000 1.773 228 c CB -1.164 41.341 42.510 -0.009 0.000 1.862 228 c HN 0.382 nan 8.230 nan 0.000 0.530 229 G N 0.017 108.810 108.800 -0.012 0.000 2.509 229 G HA2 0.313 4.273 3.960 -0.000 0.000 0.269 229 G HA3 0.313 4.273 3.960 -0.000 0.000 0.269 229 G C 0.877 175.769 174.900 -0.015 0.000 1.416 229 G CA -0.009 45.084 45.100 -0.012 0.000 1.052 229 G HN 0.286 nan 8.290 nan 0.000 0.542 230 S N -0.791 114.903 115.700 -0.009 0.000 2.515 230 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 230 S C 1.677 176.272 174.600 -0.007 0.000 0.987 230 S CA 0.759 58.955 58.200 -0.007 0.000 0.936 230 S CB 0.109 63.308 63.200 -0.002 0.000 0.766 230 S HN 0.329 nan 8.310 nan 0.000 0.528 231 S N 0.860 116.555 115.700 -0.009 0.000 2.651 231 S HA 0.386 4.856 4.470 -0.000 0.000 0.246 231 S C 0.858 175.449 174.600 -0.016 0.000 1.039 231 S CA -0.509 57.685 58.200 -0.011 0.000 1.013 231 S CB 0.693 63.888 63.200 -0.009 0.000 0.861 231 S HN 0.526 nan 8.310 nan 0.000 0.485 232 G N 1.778 110.567 108.800 -0.018 0.000 2.582 232 G HA2 0.389 4.348 3.960 -0.000 0.000 0.232 232 G HA3 0.389 4.348 3.960 -0.000 0.000 0.232 232 G C 0.886 175.761 174.900 -0.041 0.000 1.458 232 G CA -0.425 44.661 45.100 -0.023 0.000 1.062 232 G HN 0.399 nan 8.290 nan 0.000 0.566 233 I N -2.686 117.851 120.570 -0.055 0.000 3.059 233 I HA 0.318 4.488 4.170 -0.000 0.000 0.270 233 I C 0.381 176.445 176.117 -0.087 0.000 1.238 233 I CA -0.151 61.088 61.300 -0.100 0.000 1.478 233 I CB -0.317 37.575 38.000 -0.179 0.000 1.097 233 I HN 0.016 nan 8.210 nan 0.000 0.455 234 c N 1.233 119.799 118.600 -0.058 0.000 2.561 234 c HA 0.412 4.982 4.570 -0.000 0.000 0.319 234 c C -0.140 173.944 174.090 -0.011 0.000 1.198 234 c CA -0.555 55.748 56.329 -0.042 0.000 1.665 234 c CB 1.287 43.765 42.510 -0.054 0.000 2.258 234 c HN 0.395 nan 8.230 nan 0.000 0.493 235 D N 1.619 122.039 120.400 0.033 0.000 2.453 235 D HA 0.148 4.788 4.640 -0.000 0.000 0.223 235 D C 1.110 177.508 176.300 0.163 0.000 1.183 235 D CA 0.225 54.274 54.000 0.082 0.000 0.933 235 D CB 0.408 41.271 40.800 0.105 0.000 1.038 235 D HN 0.420 nan 8.370 nan 0.000 0.513 236 K N 2.169 122.615 120.400 0.078 0.000 2.020 236 K HA -0.197 4.122 4.320 -0.000 0.000 0.212 236 K C 1.805 178.488 176.600 0.137 0.000 1.050 236 K CA 1.520 57.837 56.287 0.051 0.000 0.929 236 K CB -0.060 32.427 32.500 -0.022 0.000 0.714 236 K HN 0.474 nan 8.250 nan 0.000 0.443 237 A N 0.952 123.814 122.820 0.069 0.000 1.969 237 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 237 A C 1.042 178.601 177.584 -0.041 0.000 1.169 237 A CA 1.292 53.339 52.037 0.018 0.000 0.635 237 A CB -0.723 18.267 19.000 -0.016 0.000 0.810 237 A HN 0.481 nan 8.150 nan 0.000 0.445 238 G N -2.291 106.416 108.800 -0.155 0.000 2.814 238 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.677 238 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.677 238 G C -0.036 174.704 174.900 -0.267 0.000 1.429 238 G CA -0.260 44.516 45.100 -0.540 0.000 0.868 238 G HN 1.533 nan 8.290 nan 0.000 0.553 239 c N 2.667 121.040 118.600 -0.379 0.000 2.200 239 c HA 0.762 5.331 4.570 -0.000 0.000 0.328 239 c C 1.261 175.211 174.090 -0.233 0.000 1.148 239 c CA 0.598 56.640 56.329 -0.478 0.000 1.624 239 c CB -1.226 40.615 42.510 -1.116 0.000 2.167 239 c HN 1.650 nan 8.230 nan 0.000 0.484 240 G N 5.065 113.789 108.800 -0.126 0.000 2.425 240 G HA2 0.479 4.438 3.960 -0.000 0.000 0.302 240 G HA3 0.479 4.438 3.960 -0.000 0.000 0.302 240 G C -1.103 173.781 174.900 -0.027 0.000 1.159 240 G CA -0.334 44.660 45.100 -0.176 0.000 0.865 240 G HN 0.864 nan 8.290 nan 0.000 0.515 241 W N 3.167 124.280 121.300 -0.311 0.000 2.463 241 W HA 0.472 5.132 4.660 0.001 0.000 0.316 241 W C -1.316 175.063 176.519 -0.233 0.000 1.004 241 W CA -0.945 56.263 57.345 -0.229 0.000 1.309 241 W CB 1.613 30.900 29.460 -0.287 0.000 1.288 241 W HN 0.472 nan 8.180 nan 0.000 0.423 242 N N 3.359 121.762 118.700 -0.494 0.000 2.480 242 N HA 0.139 4.879 4.740 -0.000 0.000 0.289 242 N C 0.487 175.768 175.510 -0.382 0.000 1.073 242 N CA -0.185 52.740 53.050 -0.207 0.000 0.885 242 N CB 0.777 39.301 38.487 0.062 0.000 1.421 242 N HN 0.454 nan 8.380 nan 0.000 0.503 243 H N 1.883 120.863 119.070 -0.150 0.000 2.321 243 H HA -0.097 4.459 4.556 -0.000 0.000 0.295 243 H C 1.130 176.420 175.328 -0.064 0.000 1.102 243 H CA 2.264 58.253 56.048 -0.098 0.000 1.266 243 H CB 0.351 30.164 29.762 0.085 0.000 1.363 243 H HN 0.582 nan 8.280 nan 0.000 0.492 244 N N 0.711 119.488 118.700 0.129 0.000 2.149 244 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 244 N C 1.645 177.154 175.510 -0.001 0.000 1.019 244 N CA 1.097 54.195 53.050 0.080 0.000 0.857 244 N CB -0.209 38.334 38.487 0.093 0.000 0.997 244 N HN 0.447 nan 8.380 nan 0.000 0.426 245 R N 0.605 121.066 120.500 -0.066 0.000 2.235 245 R HA 0.032 4.372 4.340 -0.000 0.000 0.213 245 R C 1.244 177.450 176.300 -0.157 0.000 1.059 245 R CA 0.633 56.675 56.100 -0.097 0.000 0.997 245 R CB -0.171 30.068 30.300 -0.101 0.000 0.884 245 R HN 0.367 nan 8.270 nan 0.000 0.462 246 I N -2.441 117.991 120.570 -0.229 0.000 3.889 246 I HA 0.284 4.454 4.170 -0.000 0.000 0.332 246 I C -0.054 176.010 176.117 -0.089 0.000 1.493 246 I CA -0.425 60.742 61.300 -0.221 0.000 1.158 246 I CB 0.193 37.930 38.000 -0.438 0.000 1.117 246 I HN -0.091 nan 8.210 nan 0.000 0.411 247 N N 1.105 119.782 118.700 -0.038 0.000 2.780 247 N HA -0.151 4.588 4.740 -0.000 0.000 0.248 247 N C -0.719 174.828 175.510 0.063 0.000 1.102 247 N CA 0.843 53.902 53.050 0.016 0.000 0.697 247 N CB -1.114 37.376 38.487 0.006 0.000 1.028 247 N HN 0.316 nan 8.380 nan 0.000 0.554 248 V N 1.659 121.641 119.914 0.113 0.000 2.204 248 V HA 0.200 4.320 4.120 -0.000 0.000 0.264 248 V C 1.638 177.858 176.094 0.211 0.000 1.106 248 V CA 0.227 62.635 62.300 0.179 0.000 0.947 248 V CB 0.453 32.439 31.823 0.272 0.000 1.164 248 V HN 0.485 nan 8.190 nan 0.000 0.461 249 T N -1.920 112.729 114.554 0.158 0.000 3.160 249 T HA -0.051 4.299 4.350 -0.000 0.000 0.257 249 T C 0.802 175.639 174.700 0.229 0.000 1.147 249 T CA 0.758 62.970 62.100 0.187 0.000 1.064 249 T CB -0.303 68.646 68.868 0.134 0.000 0.949 249 T HN 0.652 nan 8.240 nan 0.000 0.526 250 D N -0.788 119.714 120.400 0.170 0.000 2.462 250 D HA 0.140 4.780 4.640 -0.000 0.000 0.221 250 D C 0.973 177.368 176.300 0.159 0.000 1.173 250 D CA -0.792 53.232 54.000 0.041 0.000 0.831 250 D CB -0.680 40.052 40.800 -0.113 0.000 1.001 250 D HN 0.384 nan 8.370 nan 0.000 0.499 251 F N 0.830 120.857 119.950 0.130 0.000 2.118 251 F HA 0.158 4.684 4.527 -0.000 0.000 0.293 251 F C -0.045 175.810 175.800 0.092 0.000 1.102 251 F CA 0.472 58.471 58.000 -0.002 0.000 1.247 251 F CB 0.203 39.014 39.000 -0.314 0.000 1.017 251 F HN -0.058 nan 8.300 nan 0.000 0.475 252 Y N 0.747 121.100 120.300 0.087 0.000 2.338 252 Y HA 0.581 5.130 4.550 -0.000 0.000 0.333 252 Y C -0.251 175.395 175.900 -0.423 0.000 0.968 252 Y CA -0.364 57.646 58.100 -0.151 0.000 1.123 252 Y CB 1.140 39.621 38.460 0.035 0.000 1.165 252 Y HN 0.227 nan 8.280 nan 0.000 0.452 253 G N 4.649 112.657 108.800 -1.320 0.000 2.488 253 G HA2 0.312 4.272 3.960 -0.000 0.000 0.301 253 G HA3 0.312 4.272 3.960 -0.000 0.000 0.301 253 G C -1.835 172.443 174.900 -1.036 0.000 1.339 253 G CA -1.411 42.620 45.100 -1.783 0.000 0.803 253 G HN 0.553 nan 8.290 nan 0.000 0.482 254 R N 0.174 120.279 120.500 -0.658 0.000 2.248 254 R HA 0.550 4.890 4.340 -0.000 0.000 0.328 254 R C 0.610 176.908 176.300 -0.003 0.000 1.067 254 R CA 0.962 56.923 56.100 -0.231 0.000 0.924 254 R CB 0.676 30.894 30.300 -0.137 0.000 1.013 254 R HN 1.705 nan 8.270 nan 0.000 0.454 255 G N 1.952 110.758 108.800 0.011 0.000 2.525 255 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.685 255 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.685 255 G C 0.062 174.997 174.900 0.058 0.000 1.290 255 G CA -0.893 44.238 45.100 0.051 0.000 0.915 255 G HN 0.387 nan 8.290 nan 0.000 0.548 256 K N 0.279 120.686 120.400 0.012 0.000 2.211 256 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 256 K C 2.631 179.195 176.600 -0.059 0.000 1.047 256 K CA 2.258 58.532 56.287 -0.022 0.000 0.935 256 K CB -0.463 32.020 32.500 -0.029 0.000 0.728 256 K HN 0.791 nan 8.250 nan 0.000 0.452 257 Q N -0.968 118.776 119.800 -0.093 0.000 2.500 257 Q HA -0.080 4.260 4.340 -0.000 0.000 0.213 257 Q C -0.074 175.667 176.000 -0.432 0.000 0.974 257 Q CA 0.814 56.456 55.803 -0.268 0.000 0.918 257 Q CB -0.242 28.255 28.738 -0.401 0.000 0.980 257 Q HN 0.202 nan 8.270 nan 0.000 0.505 258 Y N 0.520 120.730 120.300 -0.150 0.000 2.496 258 Y HA 0.267 4.817 4.550 -0.000 0.000 0.331 258 Y C 1.040 176.774 175.900 -0.276 0.000 1.140 258 Y CA -1.077 56.895 58.100 -0.213 0.000 1.166 258 Y CB 1.408 39.713 38.460 -0.258 0.000 1.249 258 Y HN -0.254 nan 8.280 nan 0.000 0.479 259 K N 0.467 120.711 120.400 -0.260 0.000 2.097 259 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 259 K C -0.328 176.016 176.600 -0.427 0.000 1.050 259 K CA 0.922 56.992 56.287 -0.362 0.000 0.938 259 K CB 0.086 32.284 32.500 -0.503 0.000 0.718 259 K HN 0.222 nan 8.250 nan 0.000 0.442 260 V N 2.810 122.369 119.914 -0.592 0.000 2.313 260 V HA 0.052 4.172 4.120 -0.000 0.000 0.278 260 V C -0.923 174.906 176.094 -0.441 0.000 1.017 260 V CA -0.997 60.960 62.300 -0.571 0.000 0.823 260 V CB 1.104 32.427 31.823 -0.833 0.000 1.010 260 V HN 0.139 nan 8.190 nan 0.000 0.443 261 D N 3.747 123.984 120.400 -0.273 0.000 2.339 261 D HA 0.099 4.739 4.640 -0.000 0.000 0.241 261 D C 1.415 177.633 176.300 -0.137 0.000 1.183 261 D CA 0.120 54.007 54.000 -0.189 0.000 0.859 261 D CB 1.595 42.351 40.800 -0.073 0.000 1.067 261 D HN 0.529 nan 8.370 nan 0.000 0.484 262 S N 1.619 117.154 115.700 -0.276 0.000 2.537 262 S HA -0.179 4.291 4.470 -0.000 0.000 0.240 262 S C 1.538 176.174 174.600 0.060 0.000 0.981 262 S CA 1.110 59.279 58.200 -0.051 0.000 0.948 262 S CB -0.721 62.283 63.200 -0.327 0.000 0.759 262 S HN 0.557 nan 8.310 nan 0.000 0.531 263 T N -1.552 113.005 114.554 0.006 0.000 3.129 263 T HA 0.346 4.696 4.350 -0.000 0.000 0.251 263 T C 0.532 175.258 174.700 0.044 0.000 1.117 263 T CA -0.398 61.712 62.100 0.018 0.000 1.034 263 T CB -0.067 68.797 68.868 -0.007 0.000 0.968 263 T HN 0.353 nan 8.240 nan 0.000 0.526 264 R N 0.393 120.947 120.500 0.090 0.000 2.837 264 R HA 0.543 4.883 4.340 -0.000 0.000 0.271 264 R C -0.740 175.642 176.300 0.137 0.000 0.993 264 R CA -0.998 55.153 56.100 0.085 0.000 0.931 264 R CB 1.669 32.010 30.300 0.068 0.000 1.206 264 R HN 0.100 nan 8.270 nan 0.000 0.474 265 K N 1.917 122.354 120.400 0.061 0.000 2.518 265 K HA 0.080 4.400 4.320 -0.000 0.000 0.276 265 K C -0.991 175.680 176.600 0.118 0.000 0.974 265 K CA 0.489 56.773 56.287 -0.005 0.000 0.986 265 K CB 0.331 32.818 32.500 -0.022 0.000 0.901 265 K HN 0.450 nan 8.250 nan 0.000 0.497 266 F N -1.371 118.591 119.950 0.020 0.000 2.713 266 F HA 0.381 4.908 4.527 -0.000 0.000 0.311 266 F C -1.335 174.439 175.800 -0.042 0.000 1.141 266 F CA -1.077 56.934 58.000 0.018 0.000 0.939 266 F CB 1.223 40.263 39.000 0.067 0.000 1.325 266 F HN 0.250 nan 8.300 nan 0.000 0.453 267 T N 1.905 116.593 114.554 0.223 0.000 2.824 267 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 267 T C -0.972 173.708 174.700 -0.034 0.000 0.995 267 T CA -0.587 61.495 62.100 -0.030 0.000 1.009 267 T CB 1.615 70.460 68.868 -0.039 0.000 0.955 267 T HN 0.576 nan 8.240 nan 0.000 0.452 268 V N 3.859 123.490 119.914 -0.472 0.000 2.378 268 V HA 0.443 4.563 4.120 -0.000 0.000 0.288 268 V C 0.194 175.964 176.094 -0.540 0.000 1.016 268 V CA -0.696 61.256 62.300 -0.580 0.000 0.840 268 V CB 1.540 32.699 31.823 -1.107 0.000 0.994 268 V HN 0.958 nan 8.190 nan 0.000 0.431 269 T N 3.530 117.761 114.554 -0.538 0.000 2.797 269 T HA 0.545 4.894 4.350 -0.000 0.000 0.279 269 T C -0.142 174.323 174.700 -0.392 0.000 0.991 269 T CA -0.417 61.403 62.100 -0.467 0.000 0.979 269 T CB 1.413 69.838 68.868 -0.738 0.000 0.943 269 T HN 0.621 nan 8.240 nan 0.000 0.444 270 S N 3.125 118.702 115.700 -0.205 0.000 2.561 270 S HA 0.422 4.891 4.470 -0.000 0.000 0.303 270 S C -0.707 173.523 174.600 -0.616 0.000 1.110 270 S CA -0.903 57.080 58.200 -0.361 0.000 1.034 270 S CB 1.580 64.663 63.200 -0.196 0.000 1.010 270 S HN 0.620 nan 8.310 nan 0.000 0.482 271 Q N 1.786 121.188 119.800 -0.664 0.000 2.333 271 Q HA 0.454 4.794 4.340 -0.000 0.000 0.265 271 Q C -1.471 174.163 176.000 -0.609 0.000 0.989 271 Q CA -0.343 55.164 55.803 -0.495 0.000 0.842 271 Q CB 1.297 29.899 28.738 -0.227 0.000 1.262 271 Q HN 0.590 nan 8.270 nan 0.000 0.451 272 F N 1.974 121.964 119.950 0.066 0.000 2.293 272 F HA 0.275 4.802 4.527 -0.000 0.000 0.370 272 F C -0.085 175.744 175.800 0.049 0.000 1.090 272 F CA -0.881 57.156 58.000 0.062 0.000 1.133 272 F CB 0.675 39.710 39.000 0.058 0.000 1.360 272 F HN 0.176 nan 8.300 nan 0.000 0.489 273 V N 3.379 123.376 119.914 0.139 0.000 2.488 273 V HA 0.637 4.757 4.120 -0.000 0.000 0.277 273 V C 0.480 176.626 176.094 0.087 0.000 1.046 273 V CA -0.500 61.844 62.300 0.074 0.000 0.986 273 V CB 0.710 32.546 31.823 0.022 0.000 0.989 273 V HN 0.802 nan 8.190 nan 0.000 0.475 274 A N 4.560 127.419 122.820 0.064 0.000 2.322 274 A HA 0.811 5.131 4.320 -0.000 0.000 0.327 274 A C -0.034 177.570 177.584 0.034 0.000 1.134 274 A CA -0.856 51.215 52.037 0.056 0.000 0.831 274 A CB 1.054 20.087 19.000 0.055 0.000 1.288 274 A HN 0.906 nan 8.150 nan 0.000 0.472 275 N N -0.080 118.640 118.700 0.034 0.000 2.405 275 N HA 0.232 4.972 4.740 -0.000 0.000 0.269 275 N C 0.028 175.550 175.510 0.019 0.000 1.249 275 N CA -0.377 52.687 53.050 0.025 0.000 0.974 275 N CB 0.171 38.675 38.487 0.028 0.000 1.204 275 N HN 0.354 nan 8.380 nan 0.000 0.565 276 K N -0.713 119.696 120.400 0.015 0.000 2.362 276 K HA -0.036 4.284 4.320 -0.000 0.000 0.200 276 K C 1.033 177.640 176.600 0.012 0.000 1.046 276 K CA 1.129 57.422 56.287 0.012 0.000 0.952 276 K CB -0.212 32.293 32.500 0.008 0.000 0.753 276 K HN 0.616 nan 8.250 nan 0.000 0.466 277 Q N -0.586 119.222 119.800 0.013 0.000 2.322 277 Q HA 0.186 4.526 4.340 -0.000 0.000 0.203 277 Q C 0.566 176.574 176.000 0.014 0.000 0.923 277 Q CA 0.397 56.207 55.803 0.012 0.000 0.949 277 Q CB 0.455 29.200 28.738 0.011 0.000 1.039 277 Q HN 0.332 nan 8.270 nan 0.000 0.496 278 G N 1.657 110.467 108.800 0.018 0.000 2.153 278 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.252 278 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.252 278 G C -0.619 174.298 174.900 0.027 0.000 0.994 278 G CA 0.097 45.210 45.100 0.022 0.000 0.698 278 G HN 0.338 nan 8.290 nan 0.000 0.521 279 D N -0.108 120.309 120.400 0.028 0.000 2.256 279 D HA 0.426 5.066 4.640 -0.000 0.000 0.250 279 D C 0.698 177.026 176.300 0.047 0.000 1.093 279 D CA -0.587 53.431 54.000 0.031 0.000 0.882 279 D CB 1.828 42.644 40.800 0.026 0.000 1.185 279 D HN 0.204 nan 8.370 nan 0.000 0.437 280 L N 2.488 123.744 121.223 0.055 0.000 2.455 280 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 280 L C 0.802 177.724 176.870 0.087 0.000 1.174 280 L CA 0.496 55.386 54.840 0.084 0.000 0.869 280 L CB 0.181 42.295 42.059 0.092 0.000 1.130 280 L HN 0.496 nan 8.230 nan 0.000 0.474 281 I N 0.555 121.182 120.570 0.096 0.000 4.624 281 I HA 0.403 4.573 4.170 -0.000 0.000 0.327 281 I C -0.328 175.860 176.117 0.118 0.000 1.295 281 I CA -0.193 61.166 61.300 0.098 0.000 1.267 281 I CB 0.186 38.233 38.000 0.078 0.000 1.249 281 I HN 0.599 nan 8.210 nan 0.000 0.440 282 E N 1.818 122.080 120.200 0.103 0.000 2.363 282 E HA 0.517 4.866 4.350 -0.000 0.000 0.281 282 E C -1.763 174.857 176.600 0.034 0.000 0.953 282 E CA -0.881 55.559 56.400 0.066 0.000 0.778 282 E CB 2.212 31.897 29.700 -0.025 0.000 1.220 282 E HN 0.020 nan 8.360 nan 0.000 0.431 283 L N 2.519 123.731 121.223 -0.019 0.000 2.287 283 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 283 L C -0.625 176.060 176.870 -0.309 0.000 1.022 283 L CA -0.303 54.507 54.840 -0.050 0.000 0.814 283 L CB 0.901 43.012 42.059 0.086 0.000 1.217 283 L HN 0.549 nan 8.230 nan 0.000 0.420 284 H N 1.686 120.597 119.070 -0.264 0.000 2.573 284 H HA 0.860 5.416 4.556 0.000 0.000 0.351 284 H C -0.591 174.557 175.328 -0.299 0.000 1.163 284 H CA -0.863 55.026 56.048 -0.266 0.000 1.205 284 H CB 1.790 31.397 29.762 -0.259 0.000 1.605 284 H HN 0.416 nan 8.280 nan 0.000 0.525 285 R N 1.607 122.021 120.500 -0.142 0.000 2.651 285 R HA 0.332 4.672 4.340 -0.000 0.000 0.278 285 R C -1.753 174.466 176.300 -0.135 0.000 1.010 285 R CA -0.677 55.289 56.100 -0.224 0.000 0.896 285 R CB 0.973 31.124 30.300 -0.249 0.000 1.211 285 R HN 0.964 nan 8.270 nan 0.000 0.456 286 H N 1.010 119.900 119.070 -0.300 0.000 2.985 286 H HA 0.483 5.039 4.556 -0.000 0.000 0.360 286 H C -1.319 173.765 175.328 -0.407 0.000 1.221 286 H CA -0.692 55.238 56.048 -0.197 0.000 1.121 286 H CB 1.285 31.017 29.762 -0.050 0.000 1.854 286 H HN 0.512 nan 8.280 nan 0.000 0.551 287 Y N -0.166 120.280 120.300 0.243 0.000 2.598 287 Y HA 0.600 5.149 4.550 -0.000 0.000 0.340 287 Y C -0.046 175.949 175.900 0.158 0.000 1.038 287 Y CA -1.028 57.156 58.100 0.141 0.000 1.100 287 Y CB 2.306 40.836 38.460 0.116 0.000 1.281 287 Y HN 0.453 nan 8.280 nan 0.000 0.488 288 I N 1.745 122.474 120.570 0.265 0.000 2.512 288 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 288 I C -1.167 175.054 176.117 0.173 0.000 1.069 288 I CA -0.446 60.961 61.300 0.178 0.000 1.056 288 I CB 2.047 40.117 38.000 0.116 0.000 1.229 288 I HN 0.545 nan 8.210 nan 0.000 0.429 289 Q N 5.685 125.558 119.800 0.123 0.000 2.309 289 Q HA 0.269 4.609 4.340 -0.000 0.000 0.273 289 Q C -1.060 174.976 176.000 0.059 0.000 1.040 289 Q CA -0.486 55.382 55.803 0.107 0.000 0.834 289 Q CB 1.783 30.572 28.738 0.084 0.000 1.345 289 Q HN 0.627 nan 8.270 nan 0.000 0.414 290 D N 3.079 123.509 120.400 0.050 0.000 2.837 290 D HA -0.214 4.426 4.640 -0.000 0.000 0.230 290 D C -0.493 175.822 176.300 0.025 0.000 1.152 290 D CA 1.333 55.351 54.000 0.029 0.000 0.736 290 D CB -0.731 40.079 40.800 0.017 0.000 1.084 290 D HN 0.865 nan 8.370 nan 0.000 0.429 291 N N -1.120 117.598 118.700 0.030 0.000 2.782 291 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 291 N C -0.616 174.909 175.510 0.025 0.000 1.101 291 N CA 1.406 54.470 53.050 0.024 0.000 0.764 291 N CB -0.730 37.765 38.487 0.012 0.000 1.122 291 N HN 0.565 nan 8.380 nan 0.000 0.561 292 K N -0.057 120.364 120.400 0.035 0.000 2.376 292 K HA 0.512 4.832 4.320 -0.000 0.000 0.257 292 K C -0.100 176.536 176.600 0.061 0.000 0.939 292 K CA -0.733 55.575 56.287 0.035 0.000 0.809 292 K CB 2.485 35.000 32.500 0.025 0.000 1.121 292 K HN -0.170 nan 8.250 nan 0.000 0.425 293 V N 4.271 124.219 119.914 0.058 0.000 2.694 293 V HA 0.022 4.142 4.120 -0.000 0.000 0.306 293 V C 0.121 176.279 176.094 0.107 0.000 1.054 293 V CA 0.331 62.684 62.300 0.089 0.000 1.161 293 V CB -0.073 31.750 31.823 0.000 0.000 0.916 293 V HN 0.580 nan 8.190 nan 0.000 0.490 294 I N 3.803 124.488 120.570 0.191 0.000 2.439 294 I HA 0.378 4.547 4.170 -0.000 0.000 0.283 294 I C -0.125 176.207 176.117 0.359 0.000 1.023 294 I CA -0.456 60.978 61.300 0.222 0.000 1.100 294 I CB 1.783 39.883 38.000 0.167 0.000 1.238 294 I HN 0.511 nan 8.210 nan 0.000 0.445 295 E N 3.368 123.743 120.200 0.291 0.000 2.366 295 E HA 0.365 4.715 4.350 -0.000 0.000 0.266 295 E C -0.389 176.463 176.600 0.421 0.000 1.051 295 E CA 0.055 56.631 56.400 0.294 0.000 0.884 295 E CB 0.963 30.770 29.700 0.179 0.000 1.006 295 E HN 0.518 nan 8.360 nan 0.000 0.417 296 S N 1.003 116.884 115.700 0.301 0.000 2.579 296 S HA 0.437 4.907 4.470 -0.000 0.000 0.275 296 S C -0.239 174.477 174.600 0.193 0.000 1.345 296 S CA -0.325 57.977 58.200 0.169 0.000 1.031 296 S CB 1.030 64.256 63.200 0.043 0.000 0.892 296 S HN 0.600 nan 8.310 nan 0.000 0.529 297 A N 1.877 124.854 122.820 0.262 0.000 2.279 297 A HA 0.632 4.952 4.320 -0.000 0.000 0.303 297 A C -0.047 177.718 177.584 0.301 0.000 1.108 297 A CA -0.670 51.531 52.037 0.274 0.000 0.830 297 A CB 0.316 19.482 19.000 0.277 0.000 1.106 297 A HN 0.599 nan 8.150 nan 0.000 0.493 298 V N 1.198 121.241 119.914 0.215 0.000 2.811 298 V HA 0.090 4.210 4.120 -0.000 0.000 0.302 298 V C 0.671 176.874 176.094 0.183 0.000 1.063 298 V CA -0.369 62.040 62.300 0.182 0.000 1.088 298 V CB 1.310 33.202 31.823 0.115 0.000 0.982 298 V HN 0.615 nan 8.190 nan 0.000 0.485 299 V N 3.695 123.710 119.914 0.168 0.000 2.681 299 V HA -0.065 4.055 4.120 -0.000 0.000 0.306 299 V C 1.034 177.156 176.094 0.047 0.000 1.077 299 V CA 0.724 63.062 62.300 0.065 0.000 1.224 299 V CB 0.073 31.942 31.823 0.076 0.000 0.879 299 V HN 0.978 nan 8.190 nan 0.000 0.494 300 N N 3.679 122.390 118.700 0.018 0.000 2.351 300 N HA 0.278 5.018 4.740 -0.000 0.000 0.254 300 N C -0.401 175.112 175.510 0.005 0.000 1.241 300 N CA -0.270 52.796 53.050 0.027 0.000 0.883 300 N CB 0.201 38.716 38.487 0.047 0.000 1.202 300 N HN 0.738 nan 8.380 nan 0.000 0.512 301 I N -3.211 117.351 120.570 -0.013 0.000 3.002 301 I HA 0.626 4.796 4.170 -0.000 0.000 0.310 301 I C -0.176 175.930 176.117 -0.020 0.000 1.087 301 I CA -1.024 60.263 61.300 -0.022 0.000 1.017 301 I CB 1.815 39.789 38.000 -0.044 0.000 1.226 301 I HN -0.292 nan 8.210 nan 0.000 0.443 302 S N 1.568 117.256 115.700 -0.021 0.000 2.584 302 S HA 0.696 5.166 4.470 -0.000 0.000 0.273 302 S C 0.646 175.227 174.600 -0.031 0.000 1.311 302 S CA 0.530 58.719 58.200 -0.019 0.000 1.034 302 S CB 1.121 64.312 63.200 -0.015 0.000 0.939 302 S HN 1.252 nan 8.310 nan 0.000 0.513 303 G N 3.043 111.827 108.800 -0.028 0.000 2.698 303 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.200 303 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.200 303 G C -2.621 172.255 174.900 -0.041 0.000 2.083 303 G CA -0.713 44.363 45.100 -0.040 0.000 1.629 303 G HN 0.624 nan 8.290 nan 0.000 0.565 304 P HA 0.407 nan 4.420 nan 0.000 0.270 304 P C -2.531 174.774 177.300 0.008 0.000 1.227 304 P CA -0.705 62.368 63.100 -0.045 0.000 0.788 304 P CB -0.314 31.351 31.700 -0.059 0.000 0.926 305 P HA 0.076 nan 4.420 nan 0.000 0.269 305 P C -0.347 176.963 177.300 0.017 0.000 1.209 305 P CA 0.137 63.247 63.100 0.017 0.000 0.776 305 P CB 0.245 31.945 31.700 -0.001 0.000 0.876 306 K N 3.872 124.275 120.400 0.006 0.000 2.307 306 K HA 0.268 4.588 4.320 -0.000 0.000 0.240 306 K C 0.451 177.041 176.600 -0.016 0.000 1.214 306 K CA -0.032 56.264 56.287 0.015 0.000 1.149 306 K CB -0.707 31.808 32.500 0.026 0.000 1.668 306 K HN 0.518 nan 8.250 nan 0.000 0.314 307 I N -1.344 119.177 120.570 -0.083 0.000 3.108 307 I HA 0.382 4.552 4.170 -0.000 0.000 0.312 307 I C 0.020 176.030 176.117 -0.177 0.000 1.095 307 I CA -1.077 60.070 61.300 -0.255 0.000 1.000 307 I CB 1.950 39.487 38.000 -0.770 0.000 1.229 307 I HN 0.064 nan 8.210 nan 0.000 0.454 308 N N 2.033 120.578 118.700 -0.260 0.000 2.338 308 N HA 0.246 4.986 4.740 -0.000 0.000 0.251 308 N C -0.868 174.232 175.510 -0.683 0.000 1.199 308 N CA -0.376 52.513 53.050 -0.269 0.000 0.879 308 N CB 0.007 38.475 38.487 -0.032 0.000 1.159 308 N HN 0.714 nan 8.380 nan 0.000 0.514 309 F N -1.780 117.693 119.950 -0.795 0.000 2.715 309 F HA 0.666 5.194 4.527 0.000 0.000 0.318 309 F C -1.044 174.271 175.800 -0.809 0.000 1.141 309 F CA -1.749 55.684 58.000 -0.945 0.000 0.950 309 F CB 0.676 39.119 39.000 -0.928 0.000 1.374 309 F HN -0.249 nan 8.300 nan 0.000 0.477 310 I N 2.657 122.999 120.570 -0.380 0.000 2.428 310 I HA 0.430 4.600 4.170 -0.000 0.000 0.296 310 I C -0.839 175.310 176.117 0.054 0.000 0.985 310 I CA -0.326 60.820 61.300 -0.257 0.000 1.260 310 I CB 1.456 39.375 38.000 -0.134 0.000 1.389 310 I HN 0.812 nan 8.210 nan 0.000 0.484 311 N N 2.254 121.030 118.700 0.126 0.000 2.927 311 N HA 0.223 4.963 4.740 -0.000 0.000 0.248 311 N C -0.299 175.347 175.510 0.227 0.000 1.443 311 N CA -0.759 52.414 53.050 0.206 0.000 0.870 311 N CB 0.611 39.247 38.487 0.248 0.000 1.444 311 N HN 0.274 nan 8.380 nan 0.000 0.519 312 D N 0.178 120.712 120.400 0.223 0.000 2.133 312 D HA -0.174 4.465 4.640 -0.000 0.000 0.195 312 D C 1.283 177.674 176.300 0.153 0.000 0.997 312 D CA 1.418 55.550 54.000 0.220 0.000 0.840 312 D CB 0.114 41.017 40.800 0.170 0.000 0.947 312 D HN 0.623 nan 8.370 nan 0.000 0.452 313 K N -0.314 120.163 120.400 0.128 0.000 2.009 313 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 313 K C 2.318 178.961 176.600 0.071 0.000 1.049 313 K CA 1.101 57.439 56.287 0.084 0.000 0.929 313 K CB -0.424 32.124 32.500 0.079 0.000 0.714 313 K HN 0.196 nan 8.250 nan 0.000 0.440 314 Y N 1.260 121.546 120.300 -0.023 0.000 2.114 314 Y HA -0.347 4.203 4.550 0.000 0.000 0.282 314 Y C 2.315 178.184 175.900 -0.053 0.000 1.165 314 Y CA 1.954 60.028 58.100 -0.045 0.000 1.148 314 Y CB -0.529 37.901 38.460 -0.049 0.000 0.972 314 Y HN 0.190 nan 8.280 nan 0.000 0.504 315 c N 0.417 119.015 118.600 -0.003 0.000 2.429 315 c HA -0.084 4.486 4.570 -0.000 0.000 0.277 315 c C 3.064 177.073 174.090 -0.135 0.000 1.262 315 c CA 1.034 57.271 56.329 -0.154 0.000 1.733 315 c CB -1.823 40.585 42.510 -0.170 0.000 2.010 315 c HN 0.754 nan 8.230 nan 0.000 0.483 316 A N 0.741 123.537 122.820 -0.039 0.000 1.873 316 A HA 0.123 4.443 4.320 -0.000 0.000 0.215 316 A C 2.380 179.909 177.584 -0.091 0.000 1.186 316 A CA 1.922 53.939 52.037 -0.033 0.000 0.616 316 A CB -0.969 18.034 19.000 0.004 0.000 0.823 316 A HN 0.562 nan 8.150 nan 0.000 0.442 317 A N -0.323 122.424 122.820 -0.122 0.000 2.019 317 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 317 A C 2.024 179.480 177.584 -0.213 0.000 1.164 317 A CA 2.091 54.042 52.037 -0.143 0.000 0.644 317 A CB -1.052 17.870 19.000 -0.130 0.000 0.805 317 A HN 0.818 nan 8.150 nan 0.000 0.449 318 T N -4.432 109.923 114.554 -0.333 0.000 3.251 318 T HA 0.449 4.799 4.350 -0.000 0.000 0.259 318 T C 1.043 175.612 174.700 -0.218 0.000 0.998 318 T CA 0.775 62.675 62.100 -0.334 0.000 0.905 318 T CB -0.203 68.341 68.868 -0.541 0.000 1.067 318 T HN 1.647 nan 8.240 nan 0.000 0.569 319 G N 0.926 109.635 108.800 -0.152 0.000 2.147 319 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.244 319 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.244 319 G C 0.442 175.296 174.900 -0.078 0.000 1.005 319 G CA -0.268 44.775 45.100 -0.094 0.000 0.713 319 G HN 1.278 nan 8.290 nan 0.000 0.515 320 A N 0.264 123.029 122.820 -0.092 0.000 3.051 320 A HA 0.457 4.777 4.320 -0.000 0.000 0.257 320 A C 1.649 179.260 177.584 0.046 0.000 1.785 320 A CA 0.606 52.620 52.037 -0.040 0.000 1.420 320 A CB -0.338 18.591 19.000 -0.120 0.000 1.063 320 A HN 0.409 nan 8.150 nan 0.000 0.630 321 N N 0.599 119.312 118.700 0.022 0.000 2.223 321 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 321 N C 1.200 176.735 175.510 0.042 0.000 1.016 321 N CA 1.134 54.201 53.050 0.029 0.000 0.863 321 N CB 0.144 38.635 38.487 0.006 0.000 0.983 321 N HN 0.587 nan 8.380 nan 0.000 0.429 322 E N 0.116 120.347 120.200 0.051 0.000 2.170 322 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 322 E C 1.719 178.353 176.600 0.057 0.000 0.981 322 E CA 0.156 56.579 56.400 0.038 0.000 0.830 322 E CB -0.353 29.365 29.700 0.030 0.000 0.775 322 E HN 0.453 nan 8.360 nan 0.000 0.470 323 Y N 1.430 121.712 120.300 -0.029 0.000 2.081 323 Y HA -0.274 4.276 4.550 -0.000 0.000 0.280 323 Y C 2.167 178.057 175.900 -0.017 0.000 1.163 323 Y CA 1.937 60.020 58.100 -0.027 0.000 1.135 323 Y CB -0.142 38.297 38.460 -0.036 0.000 0.970 323 Y HN -0.061 nan 8.280 nan 0.000 0.498 324 M N 0.069 119.743 119.600 0.122 0.000 2.175 324 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 324 M C 2.333 178.616 176.300 -0.028 0.000 1.063 324 M CA 1.697 57.017 55.300 0.033 0.000 1.119 324 M CB -1.246 31.407 32.600 0.087 0.000 1.377 324 M HN 0.343 nan 8.290 nan 0.000 0.415 325 R N 0.645 121.135 120.500 -0.017 0.000 2.148 325 R HA -0.037 4.303 4.340 -0.000 0.000 0.227 325 R C 1.412 177.677 176.300 -0.059 0.000 1.103 325 R CA 0.827 56.909 56.100 -0.031 0.000 0.983 325 R CB -0.023 30.265 30.300 -0.020 0.000 0.874 325 R HN 0.330 nan 8.270 nan 0.000 0.451 326 L N -0.174 120.997 121.223 -0.086 0.000 2.688 326 L HA 0.255 4.595 4.340 -0.000 0.000 0.234 326 L C 0.852 177.638 176.870 -0.140 0.000 1.192 326 L CA 0.452 55.228 54.840 -0.106 0.000 0.984 326 L CB 0.831 42.828 42.059 -0.103 0.000 1.232 326 L HN 0.619 nan 8.230 nan 0.000 0.465 327 G N -1.328 107.386 108.800 -0.144 0.000 2.253 327 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.209 327 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.209 327 G C 0.768 175.535 174.900 -0.220 0.000 0.997 327 G CA -0.261 44.748 45.100 -0.153 0.000 0.640 327 G HN 0.709 nan 8.290 nan 0.000 0.496 328 G N -0.540 108.011 108.800 -0.414 0.000 2.564 328 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.273 328 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.273 328 G C 1.139 175.708 174.900 -0.552 0.000 1.242 328 G CA 1.626 46.329 45.100 -0.663 0.000 0.951 328 G HN 1.412 nan 8.290 nan 0.000 0.564 329 T N 0.727 115.207 114.554 -0.124 0.000 2.737 329 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 329 T C 2.212 176.917 174.700 0.008 0.000 1.040 329 T CA 2.087 64.228 62.100 0.067 0.000 1.142 329 T CB -0.204 68.777 68.868 0.187 0.000 0.861 329 T HN 0.631 nan 8.240 nan 0.000 0.456 330 K N 0.638 121.026 120.400 -0.020 0.000 2.001 330 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 330 K C 2.572 179.147 176.600 -0.041 0.000 1.048 330 K CA 1.547 57.825 56.287 -0.015 0.000 0.932 330 K CB -0.162 32.328 32.500 -0.016 0.000 0.715 330 K HN 0.205 nan 8.250 nan 0.000 0.437 331 Q N 0.887 120.637 119.800 -0.084 0.000 2.045 331 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 331 Q C 2.075 178.027 176.000 -0.080 0.000 0.991 331 Q CA 2.348 58.095 55.803 -0.093 0.000 0.851 331 Q CB -0.289 28.365 28.738 -0.139 0.000 0.911 331 Q HN 0.319 nan 8.270 nan 0.000 0.418 332 M N -0.560 118.987 119.600 -0.089 0.000 2.106 332 M HA -0.083 4.397 4.480 -0.000 0.000 0.259 332 M C 1.827 178.111 176.300 -0.027 0.000 1.068 332 M CA 2.368 57.646 55.300 -0.037 0.000 1.100 332 M CB -0.777 31.836 32.600 0.022 0.000 1.351 332 M HN 0.300 nan 8.290 nan 0.000 0.404 333 G N -0.850 107.943 108.800 -0.012 0.000 2.408 333 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 333 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 333 G C 1.137 176.031 174.900 -0.010 0.000 1.150 333 G CA 0.983 46.081 45.100 -0.003 0.000 0.776 333 G HN 0.464 nan 8.290 nan 0.000 0.542 334 D N 1.200 121.592 120.400 -0.015 0.000 2.123 334 D HA -0.072 4.567 4.640 -0.000 0.000 0.196 334 D C 2.793 179.083 176.300 -0.017 0.000 0.992 334 D CA 1.327 55.319 54.000 -0.013 0.000 0.833 334 D CB -0.444 40.343 40.800 -0.022 0.000 0.954 334 D HN 0.306 nan 8.370 nan 0.000 0.455 335 A N 0.453 123.253 122.820 -0.033 0.000 1.898 335 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 335 A C 2.239 179.793 177.584 -0.050 0.000 1.181 335 A CA 1.435 53.447 52.037 -0.042 0.000 0.620 335 A CB -0.564 18.405 19.000 -0.051 0.000 0.819 335 A HN 0.168 nan 8.150 nan 0.000 0.442 336 M N -0.197 119.366 119.600 -0.063 0.000 2.213 336 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 336 M C 2.201 178.489 176.300 -0.020 0.000 1.062 336 M CA 1.640 56.886 55.300 -0.090 0.000 1.105 336 M CB -0.268 32.242 32.600 -0.150 0.000 1.385 336 M HN 0.332 nan 8.290 nan 0.000 0.417 337 S N -0.063 115.653 115.700 0.026 0.000 2.428 337 S HA 0.016 4.486 4.470 -0.000 0.000 0.230 337 S C 1.865 176.568 174.600 0.172 0.000 1.014 337 S CA 0.765 59.024 58.200 0.098 0.000 0.957 337 S CB -0.194 63.039 63.200 0.055 0.000 0.784 337 S HN 0.430 nan 8.310 nan 0.000 0.499 338 R N 0.808 121.363 120.500 0.092 0.000 2.148 338 R HA 0.156 4.495 4.340 -0.000 0.000 0.223 338 R C 0.883 177.254 176.300 0.119 0.000 1.088 338 R CA 0.658 56.818 56.100 0.099 0.000 0.985 338 R CB -0.110 30.208 30.300 0.031 0.000 0.880 338 R HN 0.417 nan 8.270 nan 0.000 0.451 339 G N 0.422 109.194 108.800 -0.046 0.000 2.764 339 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.678 339 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.678 339 G C -0.916 173.839 174.900 -0.242 0.000 1.341 339 G CA -0.928 43.938 45.100 -0.390 0.000 0.836 339 G HN -0.016 nan 8.290 nan 0.000 0.632 340 M N 0.764 120.204 119.600 -0.268 0.000 2.575 340 M HA 0.584 5.064 4.480 -0.000 0.000 0.284 340 M C 0.016 176.199 176.300 -0.195 0.000 1.253 340 M CA -1.086 54.095 55.300 -0.198 0.000 0.861 340 M CB 2.694 35.186 32.600 -0.180 0.000 1.733 340 M HN 0.435 nan 8.290 nan 0.000 0.462 341 V N 2.165 121.950 119.914 -0.215 0.000 2.567 341 V HA 0.323 4.443 4.120 -0.000 0.000 0.289 341 V C -0.586 175.375 176.094 -0.221 0.000 1.049 341 V CA -0.771 61.381 62.300 -0.246 0.000 0.969 341 V CB 1.545 33.077 31.823 -0.486 0.000 0.995 341 V HN 0.603 nan 8.190 nan 0.000 0.471 342 L N 5.189 126.318 121.223 -0.157 0.000 2.313 342 L HA 0.674 5.013 4.340 -0.000 0.000 0.282 342 L C 0.290 177.078 176.870 -0.136 0.000 1.092 342 L CA 0.280 55.026 54.840 -0.156 0.000 0.831 342 L CB 0.355 42.377 42.059 -0.062 0.000 1.159 342 L HN 0.779 nan 8.230 nan 0.000 0.442 343 A N 6.579 129.224 122.820 -0.291 0.000 2.350 343 A HA 0.852 5.172 4.320 -0.000 0.000 0.324 343 A C -0.704 176.645 177.584 -0.393 0.000 1.118 343 A CA -0.647 51.219 52.037 -0.286 0.000 0.783 343 A CB 1.017 19.711 19.000 -0.509 0.000 1.236 343 A HN 0.744 nan 8.150 nan 0.000 0.457 344 M N 1.988 121.455 119.600 -0.221 0.000 2.327 344 M HA 0.543 5.022 4.480 -0.000 0.000 0.298 344 M C -0.249 176.085 176.300 0.057 0.000 1.065 344 M CA -0.199 55.029 55.300 -0.119 0.000 0.916 344 M CB 2.488 35.010 32.600 -0.130 0.000 1.630 344 M HN 0.970 nan 8.290 nan 0.000 0.442 345 S N 1.940 117.791 115.700 0.251 0.000 2.615 345 S HA 0.890 5.360 4.470 -0.000 0.000 0.269 345 S C -1.420 173.426 174.600 0.410 0.000 1.161 345 S CA -0.825 57.539 58.200 0.274 0.000 0.817 345 S CB 1.749 65.087 63.200 0.229 0.000 1.131 345 S HN 0.570 nan 8.310 nan 0.000 0.467 346 V N 0.769 120.869 119.914 0.310 0.000 2.656 346 V HA 0.949 5.069 4.120 -0.000 0.000 0.307 346 V C -0.578 175.694 176.094 0.296 0.000 1.051 346 V CA -0.532 61.928 62.300 0.266 0.000 0.893 346 V CB 0.979 32.849 31.823 0.079 0.000 0.999 346 V HN 1.257 nan 8.190 nan 0.000 0.426 347 W N 3.236 124.507 121.300 -0.048 0.000 2.982 347 W HA 0.759 5.419 4.660 -0.000 0.000 0.344 347 W C -2.582 173.931 176.519 -0.010 0.000 1.215 347 W CA -1.200 56.071 57.345 -0.123 0.000 1.182 347 W CB 1.094 30.528 29.460 -0.043 0.000 1.437 347 W HN 0.845 nan 8.180 nan 0.000 0.570 348 W N 0.543 121.912 121.300 0.116 0.000 3.040 348 W HA 0.767 5.427 4.660 0.000 0.000 0.344 348 W C -1.582 175.009 176.519 0.121 0.000 1.201 348 W CA -2.717 54.592 57.345 -0.060 0.000 1.119 348 W CB 0.750 30.186 29.460 -0.039 0.000 1.478 348 W HN 0.496 nan 8.180 nan 0.000 0.586 349 S N 0.151 116.098 115.700 0.412 0.000 2.594 349 S HA 0.297 4.767 4.470 -0.000 0.000 0.296 349 S C 0.117 174.899 174.600 0.302 0.000 1.124 349 S CA -0.311 58.121 58.200 0.387 0.000 1.011 349 S CB 1.414 64.819 63.200 0.342 0.000 1.016 349 S HN 0.489 nan 8.310 nan 0.000 0.485 350 E N 3.071 123.424 120.200 0.254 0.000 2.285 350 E HA 0.144 4.494 4.350 -0.000 0.000 0.194 350 E C 1.648 178.373 176.600 0.208 0.000 0.997 350 E CA 1.280 57.808 56.400 0.212 0.000 0.845 350 E CB -0.134 29.649 29.700 0.139 0.000 0.782 350 E HN 0.775 nan 8.360 nan 0.000 0.491 351 G N 0.897 109.772 108.800 0.124 0.000 2.670 351 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.219 351 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.219 351 G C 1.054 175.800 174.900 -0.258 0.000 1.342 351 G CA 0.652 45.736 45.100 -0.026 0.000 0.902 351 G HN 0.373 nan 8.290 nan 0.000 0.553 352 D N -0.747 119.604 120.400 -0.083 0.000 2.355 352 D HA -0.006 4.634 4.640 -0.000 0.000 0.218 352 D C 0.615 176.859 176.300 -0.094 0.000 1.004 352 D CA -0.423 53.501 54.000 -0.127 0.000 0.880 352 D CB -0.335 40.522 40.800 0.095 0.000 0.911 352 D HN 0.189 nan 8.370 nan 0.000 0.528 353 F N -1.418 118.533 119.950 0.002 0.000 3.057 353 F HA -0.262 4.265 4.527 0.000 0.000 0.287 353 F C 0.858 176.567 175.800 -0.152 0.000 0.834 353 F CA 0.384 58.340 58.000 -0.074 0.000 1.147 353 F CB -2.659 36.288 39.000 -0.088 0.000 1.245 353 F HN 0.099 nan 8.300 nan 0.000 0.509 354 M N -1.573 118.004 119.600 -0.039 0.000 2.576 354 M HA -0.274 4.206 4.480 -0.000 0.000 0.200 354 M C 1.254 177.245 176.300 -0.516 0.000 0.487 354 M CA 1.011 56.060 55.300 -0.419 0.000 0.553 354 M CB -1.118 31.181 32.600 -0.501 0.000 2.042 354 M HN 0.470 nan 8.290 nan 0.000 0.758 355 A N 0.164 122.853 122.820 -0.218 0.000 2.019 355 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 355 A C 1.568 179.062 177.584 -0.150 0.000 1.164 355 A CA 1.687 53.644 52.037 -0.134 0.000 0.644 355 A CB -0.883 18.108 19.000 -0.014 0.000 0.805 355 A HN 1.032 nan 8.150 nan 0.000 0.449 356 W N -1.432 119.852 121.300 -0.026 0.000 2.595 356 W HA 0.081 4.740 4.660 -0.001 0.000 0.257 356 W C 1.194 177.664 176.519 -0.081 0.000 1.267 356 W CA 0.743 58.062 57.345 -0.043 0.000 1.300 356 W CB -0.668 28.764 29.460 -0.046 0.000 1.120 356 W HN 0.298 nan 8.180 nan 0.000 0.618 357 L N 2.597 123.316 121.223 -0.840 0.000 2.221 357 L HA 0.046 4.386 4.340 -0.000 0.000 0.202 357 L C 1.046 177.719 176.870 -0.328 0.000 1.074 357 L CA 2.418 56.799 54.840 -0.766 0.000 0.795 357 L CB -0.641 40.611 42.059 -1.345 0.000 0.960 357 L HN -0.040 nan 8.230 nan 0.000 0.458 358 D N -2.561 117.668 120.400 -0.283 0.000 2.582 358 D HA 0.155 4.795 4.640 -0.000 0.000 0.246 358 D C 0.082 176.334 176.300 -0.081 0.000 1.334 358 D CA -0.181 53.733 54.000 -0.144 0.000 0.805 358 D CB 0.065 40.776 40.800 -0.147 0.000 1.087 358 D HN 0.311 nan 8.370 nan 0.000 0.499 359 Q N -0.031 119.731 119.800 -0.064 0.000 2.387 359 Q HA 0.552 4.892 4.340 -0.000 0.000 0.273 359 Q C 0.719 176.720 176.000 0.001 0.000 1.089 359 Q CA -0.705 55.084 55.803 -0.023 0.000 0.824 359 Q CB 2.446 31.176 28.738 -0.013 0.000 1.367 359 Q HN 0.147 nan 8.270 nan 0.000 0.443 360 G N 0.206 109.012 108.800 0.009 0.000 2.596 360 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.304 360 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.304 360 G C 0.835 175.747 174.900 0.019 0.000 1.189 360 G CA 0.699 45.808 45.100 0.015 0.000 0.986 360 G HN 0.971 nan 8.290 nan 0.000 0.548 361 V N -1.312 118.614 119.914 0.020 0.000 2.809 361 V HA 0.413 4.532 4.120 -0.000 0.000 0.256 361 V C 2.861 178.971 176.094 0.027 0.000 1.080 361 V CA 2.458 64.769 62.300 0.019 0.000 1.102 361 V CB -0.903 30.926 31.823 0.011 0.000 0.705 361 V HN 2.041 nan 8.190 nan 0.000 0.475 362 A N -0.101 122.738 122.820 0.032 0.000 2.169 362 A HA 0.631 4.951 4.320 -0.000 0.000 0.212 362 A C 1.285 178.886 177.584 0.028 0.000 1.153 362 A CA 1.050 53.109 52.037 0.037 0.000 0.756 362 A CB -0.451 18.575 19.000 0.043 0.000 0.813 362 A HN 1.237 nan 8.150 nan 0.000 0.471 363 G N -1.471 107.343 108.800 0.024 0.000 2.336 363 G HA2 0.375 4.335 3.960 -0.000 0.000 0.286 363 G HA3 0.375 4.335 3.960 -0.000 0.000 0.286 363 G C -3.059 171.854 174.900 0.023 0.000 1.269 363 G CA 0.217 45.335 45.100 0.030 0.000 0.873 363 G HN -0.140 nan 8.290 nan 0.000 0.494 364 P HA 0.312 nan 4.420 nan 0.000 0.269 364 P C 0.078 177.379 177.300 0.001 0.000 1.478 364 P CA -0.140 62.972 63.100 0.020 0.000 1.045 364 P CB 0.131 31.851 31.700 0.033 0.000 1.512 365 c N 2.063 120.656 118.600 -0.013 0.000 2.514 365 c HA 0.279 4.849 4.570 -0.000 0.000 0.392 365 c C 1.260 175.345 174.090 -0.009 0.000 1.294 365 c CA -0.159 56.157 56.329 -0.022 0.000 1.957 365 c CB -0.057 42.427 42.510 -0.043 0.000 2.541 365 c HN 0.373 nan 8.230 nan 0.000 0.569 366 D N 2.434 122.830 120.400 -0.007 0.000 2.289 366 D HA 0.298 4.938 4.640 -0.000 0.000 0.266 366 D C 1.079 177.394 176.300 0.024 0.000 1.243 366 D CA -0.016 53.987 54.000 0.006 0.000 1.019 366 D CB 0.253 41.054 40.800 0.002 0.000 1.126 366 D HN 0.463 nan 8.370 nan 0.000 0.541 367 A N -1.593 121.252 122.820 0.042 0.000 2.067 367 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 367 A C 1.738 179.419 177.584 0.161 0.000 1.156 367 A CA 1.870 53.958 52.037 0.086 0.000 0.683 367 A CB -0.770 18.272 19.000 0.069 0.000 0.808 367 A HN 0.712 nan 8.150 nan 0.000 0.455 368 T N -3.455 111.143 114.554 0.073 0.000 3.041 368 T HA 0.094 4.444 4.350 -0.000 0.000 0.276 368 T C 1.296 175.893 174.700 -0.173 0.000 0.948 368 T CA 0.553 62.664 62.100 0.018 0.000 0.885 368 T CB -0.250 68.625 68.868 0.012 0.000 1.175 368 T HN 0.613 nan 8.240 nan 0.000 0.529 369 E N 1.878 122.007 120.200 -0.119 0.000 2.204 369 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 369 E C 2.007 178.476 176.600 -0.218 0.000 0.989 369 E CA 1.058 57.368 56.400 -0.150 0.000 0.824 369 E CB -0.752 28.894 29.700 -0.089 0.000 0.756 369 E HN 0.500 nan 8.360 nan 0.000 0.477 370 G N 1.340 110.003 108.800 -0.229 0.000 3.026 370 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.208 370 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.208 370 G C 0.082 174.653 174.900 -0.549 0.000 1.169 370 G CA -0.154 44.793 45.100 -0.255 0.000 0.788 370 G HN 0.175 nan 8.290 nan 0.000 0.533 371 D N 0.594 120.404 120.400 -0.983 0.000 2.389 371 D HA 0.121 4.760 4.640 -0.000 0.000 0.247 371 D C -1.167 174.666 176.300 -0.778 0.000 1.128 371 D CA -2.053 51.125 54.000 -1.370 0.000 0.884 371 D CB 1.925 42.021 40.800 -1.174 0.000 1.194 371 D HN -0.063 nan 8.370 nan 0.000 0.441 372 P HA -0.210 nan 4.420 nan 0.000 0.217 372 P C 0.968 177.823 177.300 -0.742 0.000 1.151 372 P CA 2.191 64.593 63.100 -1.163 0.000 0.849 372 P CB 0.067 30.712 31.700 -1.758 0.000 0.787 373 K N -1.500 118.600 120.400 -0.501 0.000 2.148 373 K HA -0.056 4.263 4.320 -0.000 0.000 0.204 373 K C 1.598 178.051 176.600 -0.245 0.000 1.050 373 K CA 1.332 57.438 56.287 -0.301 0.000 0.942 373 K CB -0.701 31.669 32.500 -0.216 0.000 0.724 373 K HN 0.079 nan 8.250 nan 0.000 0.446 374 N N 1.021 119.549 118.700 -0.287 0.000 2.376 374 N HA 0.059 4.799 4.740 -0.000 0.000 0.177 374 N C 1.780 177.184 175.510 -0.177 0.000 1.024 374 N CA 0.699 53.622 53.050 -0.211 0.000 0.893 374 N CB -0.026 38.325 38.487 -0.227 0.000 0.980 374 N HN 0.196 nan 8.380 nan 0.000 0.439 375 I N 1.091 121.530 120.570 -0.217 0.000 2.226 375 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 375 I C 2.120 178.223 176.117 -0.023 0.000 1.100 375 I CA 1.007 62.245 61.300 -0.105 0.000 1.374 375 I CB -0.228 37.739 38.000 -0.055 0.000 1.057 375 I HN -0.012 nan 8.210 nan 0.000 0.413 376 V N -1.619 118.277 119.914 -0.029 0.000 2.970 376 V HA -0.148 3.972 4.120 -0.000 0.000 0.260 376 V C 2.079 178.171 176.094 -0.004 0.000 1.100 376 V CA 1.217 63.536 62.300 0.033 0.000 1.122 376 V CB -0.936 30.926 31.823 0.066 0.000 0.721 376 V HN 0.370 nan 8.190 nan 0.000 0.483 377 K N 0.830 121.209 120.400 -0.036 0.000 2.148 377 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 377 K C 2.032 178.617 176.600 -0.026 0.000 1.050 377 K CA 1.439 57.706 56.287 -0.034 0.000 0.942 377 K CB -0.325 32.145 32.500 -0.049 0.000 0.724 377 K HN 0.481 nan 8.250 nan 0.000 0.446 378 V N 0.361 120.258 119.914 -0.028 0.000 2.649 378 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 378 V C 0.545 176.636 176.094 -0.006 0.000 1.054 378 V CA 0.863 63.151 62.300 -0.020 0.000 1.073 378 V CB -0.152 31.655 31.823 -0.026 0.000 0.699 378 V HN 0.313 nan 8.190 nan 0.000 0.463 379 Q N -0.323 119.481 119.800 0.007 0.000 2.526 379 Q HA 0.295 4.635 4.340 -0.000 0.000 0.238 379 Q C -2.372 173.651 176.000 0.037 0.000 0.866 379 Q CA -1.421 54.392 55.803 0.018 0.000 0.801 379 Q CB 2.136 30.885 28.738 0.018 0.000 1.380 379 Q HN 0.069 nan 8.270 nan 0.000 0.446 380 P HA -0.110 nan 4.420 nan 0.000 0.216 380 P C -0.439 176.891 177.300 0.049 0.000 1.150 380 P CA 1.149 64.273 63.100 0.039 0.000 0.837 380 P CB 0.325 32.039 31.700 0.023 0.000 0.786 381 N N -0.422 118.297 118.700 0.031 0.000 2.844 381 N HA 0.238 4.977 4.740 -0.000 0.000 0.268 381 N C -2.792 172.723 175.510 0.008 0.000 1.574 381 N CA -1.374 51.687 53.050 0.018 0.000 0.838 381 N CB 0.890 39.381 38.487 0.007 0.000 1.177 381 N HN 0.122 nan 8.380 nan 0.000 0.495 382 P HA -0.007 nan 4.420 nan 0.000 0.264 382 P C -0.136 177.148 177.300 -0.027 0.000 1.193 382 P CA 0.554 63.656 63.100 0.004 0.000 0.763 382 P CB 0.625 32.339 31.700 0.023 0.000 0.810 383 E N 1.101 121.286 120.200 -0.025 0.000 2.454 383 E HA 0.770 5.120 4.350 -0.000 0.000 0.279 383 E C -1.803 174.767 176.600 -0.051 0.000 1.029 383 E CA -1.246 55.131 56.400 -0.038 0.000 0.831 383 E CB 1.743 31.423 29.700 -0.034 0.000 1.405 383 E HN 0.164 nan 8.360 nan 0.000 0.463 384 V N 0.308 120.168 119.914 -0.089 0.000 2.891 384 V HA 0.480 4.600 4.120 -0.000 0.000 0.304 384 V C -1.628 174.297 176.094 -0.282 0.000 1.171 384 V CA -0.192 61.994 62.300 -0.190 0.000 0.943 384 V CB 2.504 34.190 31.823 -0.228 0.000 1.037 384 V HN 0.860 nan 8.190 nan 0.000 0.427 385 T N 7.152 121.516 114.554 -0.315 0.000 2.791 385 T HA 0.625 4.975 4.350 -0.000 0.000 0.288 385 T C -0.970 173.543 174.700 -0.310 0.000 0.999 385 T CA 0.037 61.993 62.100 -0.242 0.000 0.952 385 T CB 0.483 69.288 68.868 -0.104 0.000 0.938 385 T HN 0.360 nan 8.240 nan 0.000 0.444 386 F N 2.852 122.826 119.950 0.041 0.000 2.420 386 F HA 0.667 5.194 4.527 -0.000 0.000 0.342 386 F C 0.991 176.818 175.800 0.044 0.000 1.113 386 F CA -0.565 57.464 58.000 0.048 0.000 1.059 386 F CB 1.522 40.523 39.000 0.002 0.000 1.128 386 F HN 0.599 nan 8.300 nan 0.000 0.475 387 S N 1.413 117.262 115.700 0.247 0.000 2.688 387 S HA 0.377 4.847 4.470 -0.000 0.000 0.275 387 S C -0.374 174.302 174.600 0.126 0.000 1.175 387 S CA -1.095 57.193 58.200 0.148 0.000 0.818 387 S CB 1.337 64.586 63.200 0.082 0.000 1.157 387 S HN 0.822 nan 8.310 nan 0.000 0.482 388 N N -0.096 118.668 118.700 0.106 0.000 2.696 388 N HA -0.145 4.595 4.740 -0.000 0.000 0.256 388 N C -1.070 174.465 175.510 0.042 0.000 1.031 388 N CA 0.245 53.338 53.050 0.071 0.000 0.730 388 N CB -1.120 37.348 38.487 -0.032 0.000 0.894 388 N HN 0.634 nan 8.380 nan 0.000 0.544 389 I N 2.362 122.981 120.570 0.082 0.000 2.379 389 I HA 0.133 4.303 4.170 -0.000 0.000 0.290 389 I C 0.556 176.634 176.117 -0.066 0.000 1.063 389 I CA 0.031 61.289 61.300 -0.070 0.000 1.351 389 I CB 0.522 38.473 38.000 -0.081 0.000 1.410 389 I HN 0.133 nan 8.210 nan 0.000 0.505 390 R N 7.500 127.865 120.500 -0.224 0.000 2.532 390 R HA 0.715 5.055 4.340 -0.000 0.000 0.297 390 R C -1.339 174.862 176.300 -0.165 0.000 0.984 390 R CA -0.776 55.264 56.100 -0.099 0.000 0.884 390 R CB 1.737 31.991 30.300 -0.077 0.000 1.182 390 R HN 0.445 nan 8.270 nan 0.000 0.442 391 I N 0.912 121.453 120.570 -0.050 0.000 2.646 391 I HA 0.779 4.949 4.170 -0.000 0.000 0.299 391 I C 0.541 176.698 176.117 0.068 0.000 1.036 391 I CA -0.475 60.842 61.300 0.029 0.000 1.074 391 I CB 2.336 40.395 38.000 0.099 0.000 1.258 391 I HN 0.964 nan 8.210 nan 0.000 0.430 392 G N 3.617 112.476 108.800 0.100 0.000 2.347 392 G HA2 0.023 3.982 3.960 -0.000 0.000 0.224 392 G HA3 0.023 3.982 3.960 -0.000 0.000 0.224 392 G C -1.381 173.566 174.900 0.078 0.000 1.318 392 G CA -0.899 44.250 45.100 0.083 0.000 1.016 392 G HN 0.539 nan 8.290 nan 0.000 0.469 393 E N 0.345 120.576 120.200 0.051 0.000 2.384 393 E HA 0.318 4.667 4.350 -0.000 0.000 0.266 393 E C 0.358 176.975 176.600 0.029 0.000 1.012 393 E CA -0.127 56.297 56.400 0.040 0.000 0.901 393 E CB 1.180 30.894 29.700 0.024 0.000 0.967 393 E HN 0.370 nan 8.360 nan 0.000 0.435 394 I N 2.404 122.988 120.570 0.023 0.000 2.906 394 I HA -0.169 4.001 4.170 -0.000 0.000 0.301 394 I C 1.503 177.616 176.117 -0.008 0.000 1.221 394 I CA 1.209 62.509 61.300 0.001 0.000 1.435 394 I CB -0.181 37.806 38.000 -0.020 0.000 1.345 394 I HN 0.961 nan 8.210 nan 0.000 0.558 395 G N 4.170 112.968 108.800 -0.003 0.000 2.176 395 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 395 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 395 G C 0.857 175.756 174.900 -0.001 0.000 0.979 395 G CA 0.582 45.680 45.100 -0.004 0.000 0.641 395 G HN 0.766 nan 8.290 nan 0.000 0.530 396 S N -0.645 115.056 115.700 0.001 0.000 2.511 396 S HA 0.203 4.673 4.470 -0.000 0.000 0.214 396 S C 1.988 176.580 174.600 -0.013 0.000 0.997 396 S CA 1.458 59.657 58.200 -0.003 0.000 0.908 396 S CB 0.116 63.319 63.200 0.005 0.000 0.803 396 S HN 1.272 nan 8.310 nan 0.000 0.504 397 T N -0.179 114.364 114.554 -0.019 0.000 3.065 397 T HA 0.336 4.686 4.350 -0.000 0.000 0.252 397 T C 0.730 175.387 174.700 -0.072 0.000 1.099 397 T CA 0.456 62.528 62.100 -0.047 0.000 1.063 397 T CB -0.204 68.633 68.868 -0.052 0.000 0.948 397 T HN 0.569 nan 8.240 nan 0.000 0.506 398 S N 0.435 116.108 115.700 -0.044 0.000 2.638 398 S HA 0.783 5.253 4.470 -0.000 0.000 0.274 398 S C -0.964 173.636 174.600 -0.001 0.000 1.157 398 S CA -0.230 57.947 58.200 -0.040 0.000 0.826 398 S CB 2.053 65.227 63.200 -0.043 0.000 1.139 398 S HN 1.169 nan 8.310 nan 0.000 0.474 399 S N -0.665 115.036 115.700 0.002 0.000 2.683 399 S HA 0.543 5.013 4.470 -0.000 0.000 0.278 399 S C -1.153 173.449 174.600 0.003 0.000 1.059 399 S CA -0.746 57.458 58.200 0.007 0.000 0.847 399 S CB 0.236 63.429 63.200 -0.011 0.000 1.078 399 S HN 1.074 nan 8.310 nan 0.000 0.456 400 V N 0.000 119.916 119.914 0.004 0.000 2.409 400 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 400 V CA 0.000 62.301 62.300 0.001 0.000 1.235 400 V CB 0.000 31.825 31.823 0.003 0.000 1.184 400 V HN 0.000 nan 8.190 nan 0.000 0.556