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 3ovw_1_A 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 0.000 174.570 174.700 -0.217 0.000 1.109 2 T CA 0.000 62.011 62.100 -0.147 0.000 1.349 2 T CB 0.000 68.816 68.868 -0.088 0.000 0.612 3 P HA 0.229 nan 4.420 nan 0.000 0.268 3 P C -0.065 177.095 177.300 -0.232 0.000 1.205 3 P CA -0.153 62.670 63.100 -0.461 0.000 0.771 3 P CB 0.553 31.764 31.700 -0.815 0.000 0.858 4 D N 2.939 123.233 120.400 -0.177 0.000 2.315 4 D HA 0.024 4.667 4.640 0.006 0.000 0.275 4 D C 0.897 177.178 176.300 -0.032 0.000 1.218 4 D CA 0.011 53.965 54.000 -0.078 0.000 1.040 4 D CB 0.194 40.964 40.800 -0.050 0.000 1.123 4 D HN 0.309 nan 8.370 nan 0.000 0.541 5 K N -1.113 119.287 120.400 0.000 0.000 2.358 5 K HA 0.399 4.723 4.320 0.006 0.000 0.200 5 K C 0.420 177.052 176.600 0.054 0.000 1.030 5 K CA -0.440 55.864 56.287 0.029 0.000 1.097 5 K CB -0.039 32.470 32.500 0.014 0.000 0.862 5 K HN 0.409 nan 8.250 nan 0.000 0.534 6 A N 2.907 125.763 122.820 0.059 0.000 2.507 6 A HA 0.088 4.412 4.320 0.006 0.000 0.235 6 A C 0.060 177.714 177.584 0.117 0.000 1.070 6 A CA -0.204 51.877 52.037 0.074 0.000 0.768 6 A CB 0.027 19.067 19.000 0.067 0.000 1.011 6 A HN 0.475 nan 8.150 nan 0.000 0.502 7 K N 1.346 121.804 120.400 0.096 0.000 2.276 7 K HA 0.404 4.728 4.320 0.006 0.000 0.283 7 K C -0.435 176.228 176.600 0.105 0.000 1.044 7 K CA -0.355 55.994 56.287 0.103 0.000 0.944 7 K CB 1.052 33.589 32.500 0.062 0.000 1.012 7 K HN 0.572 nan 8.250 nan 0.000 0.472 8 E N 2.893 123.158 120.200 0.108 0.000 2.229 8 E HA 0.007 4.361 4.350 0.006 0.000 0.283 8 E C -1.007 175.482 176.600 -0.185 0.000 1.030 8 E CA -0.092 56.282 56.400 -0.043 0.000 0.836 8 E CB 1.061 30.596 29.700 -0.274 0.000 1.068 8 E HN 0.554 nan 8.360 nan 0.000 0.401 9 Q N 3.269 122.983 119.800 -0.144 0.000 2.721 9 Q HA 0.197 4.540 4.340 0.006 0.000 0.257 9 Q C -1.196 174.608 176.000 -0.327 0.000 1.070 9 Q CA -0.444 55.259 55.803 -0.166 0.000 0.910 9 Q CB 0.576 29.284 28.738 -0.050 0.000 1.163 9 Q HN 0.658 nan 8.270 nan 0.000 0.501 10 H N 1.385 120.278 119.070 -0.296 0.000 3.034 10 H HA 0.035 4.595 4.556 0.007 0.000 0.324 10 H C -2.065 173.089 175.328 -0.290 0.000 1.015 10 H CA -1.082 54.707 56.048 -0.432 0.000 1.429 10 H CB 0.047 29.642 29.762 -0.278 0.000 1.429 10 H HN 0.314 nan 8.280 nan 0.000 0.585 11 P HA -0.000 nan 4.420 nan 0.000 0.268 11 P C -0.278 177.029 177.300 0.013 0.000 1.205 11 P CA -0.139 62.871 63.100 -0.151 0.000 0.771 11 P CB 0.653 32.227 31.700 -0.210 0.000 0.858 12 K N 2.589 122.978 120.400 -0.018 0.000 2.174 12 K HA 0.457 4.780 4.320 0.006 0.000 0.275 12 K C -1.124 175.343 176.600 -0.222 0.000 1.015 12 K CA -0.544 55.600 56.287 -0.239 0.000 0.933 12 K CB 0.315 32.705 32.500 -0.184 0.000 1.025 12 K HN 0.298 nan 8.250 nan 0.000 0.463 13 L N 3.222 124.262 121.223 -0.305 0.000 2.438 13 L HA 0.303 4.646 4.340 0.006 0.000 0.270 13 L C -1.326 175.408 176.870 -0.227 0.000 0.972 13 L CA -0.149 54.579 54.840 -0.186 0.000 0.831 13 L CB 1.967 43.955 42.059 -0.117 0.000 1.273 13 L HN 0.663 nan 8.230 nan 0.000 0.405 14 E N 2.790 122.873 120.200 -0.194 0.000 2.259 14 E HA 0.570 4.924 4.350 0.006 0.000 0.281 14 E C -0.467 175.960 176.600 -0.288 0.000 1.027 14 E CA -0.376 55.865 56.400 -0.264 0.000 0.838 14 E CB 1.196 30.737 29.700 -0.265 0.000 1.066 14 E HN 0.686 nan 8.360 nan 0.000 0.401 15 T N -0.372 113.950 114.554 -0.387 0.000 2.864 15 T HA 0.571 4.924 4.350 0.006 0.000 0.289 15 T C -1.115 173.244 174.700 -0.568 0.000 1.082 15 T CA -0.782 61.125 62.100 -0.321 0.000 1.009 15 T CB 0.724 69.514 68.868 -0.129 0.000 1.234 15 T HN 0.340 nan 8.240 nan 0.000 0.526 16 Y N -0.596 119.662 120.300 -0.069 0.000 2.512 16 Y HA 0.752 5.305 4.550 0.006 0.000 0.348 16 Y C 0.137 176.005 175.900 -0.054 0.000 0.990 16 Y CA -1.302 56.763 58.100 -0.058 0.000 1.033 16 Y CB 1.935 40.358 38.460 -0.061 0.000 1.259 16 Y HN 0.410 nan 8.280 nan 0.000 0.461 17 R N 1.620 122.184 120.500 0.107 0.000 2.480 17 R HA 0.693 5.036 4.340 0.006 0.000 0.306 17 R C -1.565 174.776 176.300 0.069 0.000 0.958 17 R CA -0.617 55.522 56.100 0.065 0.000 0.861 17 R CB 1.225 31.548 30.300 0.039 0.000 1.171 17 R HN 0.745 nan 8.270 nan 0.000 0.445 18 c N 0.852 119.482 118.600 0.050 0.000 2.707 18 c HA 0.831 5.405 4.570 0.006 0.000 0.313 18 c C 0.324 174.430 174.090 0.027 0.000 1.209 18 c CA -0.634 55.716 56.329 0.035 0.000 1.635 18 c CB 2.141 44.660 42.510 0.015 0.000 2.206 18 c HN 0.922 nan 8.230 nan 0.000 0.485 19 T N -1.515 113.050 114.554 0.019 0.000 2.896 19 T HA 0.429 4.783 4.350 0.006 0.000 0.297 19 T C 0.383 175.087 174.700 0.007 0.000 1.108 19 T CA -0.777 61.332 62.100 0.015 0.000 1.004 19 T CB 1.483 70.360 68.868 0.015 0.000 1.159 19 T HN 0.635 nan 8.240 nan 0.000 0.499 20 K N 0.632 121.035 120.400 0.004 0.000 2.032 20 K HA -0.069 4.255 4.320 0.006 0.000 0.209 20 K C 2.532 179.131 176.600 -0.001 0.000 1.048 20 K CA 1.480 57.766 56.287 -0.001 0.000 0.927 20 K CB -0.590 31.908 32.500 -0.003 0.000 0.712 20 K HN 0.714 nan 8.250 nan 0.000 0.441 21 A N 1.305 124.125 122.820 0.001 0.000 1.933 21 A HA -0.118 4.206 4.320 0.006 0.000 0.218 21 A C 1.860 179.445 177.584 0.002 0.000 1.175 21 A CA 2.007 54.045 52.037 0.001 0.000 0.628 21 A CB -0.187 18.814 19.000 0.002 0.000 0.814 21 A HN 0.380 nan 8.150 nan 0.000 0.444 22 S N -2.287 113.416 115.700 0.005 0.000 2.843 22 S HA 0.499 4.972 4.470 0.006 0.000 0.249 22 S C 0.896 175.502 174.600 0.010 0.000 1.047 22 S CA 0.717 58.922 58.200 0.007 0.000 1.042 22 S CB -0.554 62.652 63.200 0.009 0.000 0.936 22 S HN 2.017 nan 8.310 nan 0.000 0.531 23 G N 0.920 109.724 108.800 0.006 0.000 2.601 23 G HA2 -0.255 3.708 3.960 0.006 0.000 0.252 23 G HA3 -0.255 3.708 3.960 0.006 0.000 0.252 23 G C -0.180 174.731 174.900 0.018 0.000 1.294 23 G CA -0.342 44.761 45.100 0.005 0.000 0.912 23 G HN 0.878 nan 8.290 nan 0.000 0.574 24 c N 0.241 118.854 118.600 0.022 0.000 2.330 24 c HA 0.725 5.299 4.570 0.006 0.000 0.344 24 c C 0.574 174.741 174.090 0.129 0.000 1.273 24 c CA -0.371 55.998 56.329 0.068 0.000 1.879 24 c CB 0.826 43.343 42.510 0.013 0.000 2.376 24 c HN 0.679 nan 8.230 nan 0.000 0.534 25 K N 2.110 122.593 120.400 0.138 0.000 2.274 25 K HA 0.370 4.694 4.320 0.006 0.000 0.262 25 K C -0.253 176.390 176.600 0.072 0.000 0.961 25 K CA -0.267 56.080 56.287 0.100 0.000 0.833 25 K CB 1.010 33.535 32.500 0.041 0.000 1.102 25 K HN 0.559 nan 8.250 nan 0.000 0.436 26 K N 2.856 123.257 120.400 0.001 0.000 2.218 26 K HA 0.149 4.473 4.320 0.006 0.000 0.276 26 K C -0.623 175.842 176.600 -0.225 0.000 1.022 26 K CA -0.174 55.936 56.287 -0.296 0.000 0.946 26 K CB 0.585 32.916 32.500 -0.282 0.000 1.000 26 K HN 0.584 nan 8.250 nan 0.000 0.468 27 Q N 1.433 121.058 119.800 -0.291 0.000 2.615 27 Q HA 0.338 4.682 4.340 0.006 0.000 0.298 27 Q C -1.147 174.716 176.000 -0.228 0.000 1.023 27 Q CA -1.117 54.572 55.803 -0.189 0.000 0.768 27 Q CB 1.482 30.144 28.738 -0.127 0.000 1.500 27 Q HN 0.408 nan 8.270 nan 0.000 0.441 28 T N 1.905 116.350 114.554 -0.182 0.000 2.767 28 T HA 0.450 4.804 4.350 0.006 0.000 0.284 28 T C -0.540 174.002 174.700 -0.264 0.000 0.973 28 T CA -0.483 61.470 62.100 -0.245 0.000 0.996 28 T CB 0.328 69.078 68.868 -0.197 0.000 0.927 28 T HN 0.354 nan 8.240 nan 0.000 0.456 29 N N 1.451 119.930 118.700 -0.368 0.000 2.577 29 N HA 0.523 5.267 4.740 0.006 0.000 0.285 29 N C -1.498 173.640 175.510 -0.620 0.000 1.309 29 N CA -0.545 52.324 53.050 -0.302 0.000 0.798 29 N CB 1.890 40.291 38.487 -0.143 0.000 1.463 29 N HN 0.427 nan 8.380 nan 0.000 0.518 30 Y N 0.009 120.252 120.300 -0.096 0.000 2.536 30 Y HA 0.502 5.055 4.550 0.005 0.000 0.347 30 Y C -0.088 175.749 175.900 -0.104 0.000 1.000 30 Y CA -0.808 57.215 58.100 -0.130 0.000 1.051 30 Y CB 1.541 39.863 38.460 -0.231 0.000 1.259 30 Y HN 0.211 nan 8.280 nan 0.000 0.468 31 I N 2.510 123.109 120.570 0.047 0.000 2.441 31 I HA 0.434 4.607 4.170 0.006 0.000 0.295 31 I C -0.784 175.408 176.117 0.125 0.000 0.994 31 I CA -0.858 60.472 61.300 0.051 0.000 1.144 31 I CB 1.514 39.517 38.000 0.005 0.000 1.314 31 I HN 0.353 nan 8.210 nan 0.000 0.445 32 V N 5.979 126.017 119.914 0.206 0.000 2.735 32 V HA 0.811 4.935 4.120 0.006 0.000 0.310 32 V C 0.045 176.311 176.094 0.287 0.000 1.061 32 V CA -0.516 62.017 62.300 0.388 0.000 0.913 32 V CB 1.955 34.000 31.823 0.369 0.000 1.005 32 V HN 0.892 nan 8.190 nan 0.000 0.428 33 A N 4.049 127.081 122.820 0.352 0.000 2.351 33 A HA 0.473 4.796 4.320 0.006 0.000 0.257 33 A C 0.085 177.738 177.584 0.115 0.000 1.087 33 A CA -0.170 51.892 52.037 0.041 0.000 0.798 33 A CB 0.237 19.076 19.000 -0.268 0.000 1.033 33 A HN 1.040 nan 8.150 nan 0.000 0.488 34 D N 0.670 121.020 120.400 -0.084 0.000 2.443 34 D HA 0.246 4.889 4.640 0.006 0.000 0.234 34 D C 1.378 177.875 176.300 0.329 0.000 1.172 34 D CA 1.011 55.087 54.000 0.126 0.000 0.878 34 D CB 0.670 41.473 40.800 0.005 0.000 1.204 34 D HN 0.604 nan 8.370 nan 0.000 0.453 35 A N 2.929 125.948 122.820 0.331 0.000 1.892 35 A HA -0.124 4.199 4.320 0.006 0.000 0.218 35 A C 2.152 179.856 177.584 0.200 0.000 1.188 35 A CA 2.088 54.255 52.037 0.217 0.000 0.631 35 A CB -1.357 17.712 19.000 0.115 0.000 0.822 35 A HN 0.715 nan 8.150 nan 0.000 0.447 36 G N -0.277 108.620 108.800 0.162 0.000 2.450 36 G HA2 -0.185 3.779 3.960 0.006 0.000 0.220 36 G HA3 -0.185 3.779 3.960 0.006 0.000 0.220 36 G C 1.473 176.420 174.900 0.077 0.000 1.130 36 G CA 1.066 46.238 45.100 0.120 0.000 0.760 36 G HN 0.513 nan 8.290 nan 0.000 0.557 37 I N 0.017 120.615 120.570 0.047 0.000 2.394 37 I HA -0.138 4.036 4.170 0.006 0.000 0.251 37 I C 2.400 178.460 176.117 -0.095 0.000 1.136 37 I CA 0.839 62.104 61.300 -0.057 0.000 1.425 37 I CB -0.277 37.637 38.000 -0.143 0.000 1.079 37 I HN 0.166 nan 8.210 nan 0.000 0.425 38 H N 0.980 120.008 119.070 -0.070 0.000 2.421 38 H HA 0.063 4.623 4.556 0.007 0.000 0.298 38 H C 1.000 176.290 175.328 -0.063 0.000 1.087 38 H CA 1.016 57.020 56.048 -0.073 0.000 1.330 38 H CB -0.315 29.434 29.762 -0.021 0.000 1.388 38 H HN 0.390 nan 8.280 nan 0.000 0.526 39 G N -0.079 108.763 108.800 0.069 0.000 3.445 39 G HA2 -0.139 3.825 3.960 0.006 0.000 0.686 39 G HA3 -0.139 3.825 3.960 0.006 0.000 0.686 39 G C -0.753 174.156 174.900 0.014 0.000 1.113 39 G CA -0.493 44.624 45.100 0.028 0.000 0.974 39 G HN 0.224 nan 8.290 nan 0.000 0.492 40 I N 2.388 122.967 120.570 0.014 0.000 2.382 40 I HA 0.606 4.779 4.170 0.006 0.000 0.285 40 I C 0.338 176.474 176.117 0.031 0.000 1.007 40 I CA -0.721 60.571 61.300 -0.013 0.000 1.142 40 I CB 1.742 39.717 38.000 -0.042 0.000 1.289 40 I HN 0.438 nan 8.210 nan 0.000 0.453 41 R N 3.992 124.499 120.500 0.012 0.000 2.771 41 R HA 0.492 4.835 4.340 0.006 0.000 0.274 41 R C -0.741 175.572 176.300 0.023 0.000 0.987 41 R CA -0.618 55.498 56.100 0.026 0.000 0.908 41 R CB 1.830 32.138 30.300 0.014 0.000 1.213 41 R HN 0.479 nan 8.270 nan 0.000 0.468 42 Q N 1.155 120.973 119.800 0.031 0.000 2.397 42 Q HA 0.195 4.538 4.340 0.006 0.000 0.193 42 Q C 0.546 176.554 176.000 0.013 0.000 1.083 42 Q CA -0.555 55.263 55.803 0.025 0.000 1.108 42 Q CB 0.527 29.282 28.738 0.029 0.000 1.172 42 Q HN 0.258 nan 8.270 nan 0.000 0.617 43 K N 0.964 121.370 120.400 0.010 0.000 2.148 43 K HA -0.110 4.214 4.320 0.006 0.000 0.204 43 K C 1.199 177.803 176.600 0.007 0.000 1.050 43 K CA 1.135 57.425 56.287 0.005 0.000 0.942 43 K CB -0.150 32.352 32.500 0.004 0.000 0.724 43 K HN 0.592 nan 8.250 nan 0.000 0.446 44 N N -0.718 117.988 118.700 0.010 0.000 2.398 44 N HA -0.008 4.735 4.740 0.006 0.000 0.188 44 N C 1.104 176.621 175.510 0.011 0.000 1.122 44 N CA 1.031 54.086 53.050 0.010 0.000 0.866 44 N CB 0.268 38.761 38.487 0.010 0.000 0.970 44 N HN 0.213 nan 8.380 nan 0.000 0.462 45 G N -1.031 107.777 108.800 0.012 0.000 2.258 45 G HA2 -0.225 3.738 3.960 0.006 0.000 0.233 45 G HA3 -0.225 3.738 3.960 0.006 0.000 0.233 45 G C 0.331 175.242 174.900 0.019 0.000 1.006 45 G CA 0.139 45.247 45.100 0.014 0.000 0.620 45 G HN 0.804 nan 8.290 nan 0.000 0.511 46 A N 0.812 123.645 122.820 0.022 0.000 2.466 46 A HA 0.644 4.968 4.320 0.006 0.000 0.238 46 A C 1.263 178.869 177.584 0.037 0.000 1.074 46 A CA 1.196 53.250 52.037 0.027 0.000 0.774 46 A CB 0.163 19.178 19.000 0.025 0.000 1.015 46 A HN 1.828 nan 8.150 nan 0.000 0.498 47 G N -1.295 107.532 108.800 0.045 0.000 2.562 47 G HA2 0.358 4.322 3.960 0.006 0.000 0.275 47 G HA3 0.358 4.322 3.960 0.006 0.000 0.275 47 G C 0.494 175.440 174.900 0.077 0.000 1.196 47 G CA 0.045 45.183 45.100 0.063 0.000 0.908 47 G HN 0.805 nan 8.290 nan 0.000 0.524 48 c N -0.389 118.284 118.600 0.122 0.000 2.906 48 c HA 0.652 5.226 4.570 0.006 0.000 0.274 48 c C 1.199 175.336 174.090 0.079 0.000 1.257 48 c CA 0.423 56.834 56.329 0.137 0.000 1.695 48 c CB -1.214 41.471 42.510 0.290 0.000 1.958 48 c HN 1.185 nan 8.230 nan 0.000 0.619 49 G N 0.294 109.144 108.800 0.083 0.000 2.352 49 G HA2 0.244 4.207 3.960 0.006 0.000 0.303 49 G HA3 0.244 4.207 3.960 0.006 0.000 0.303 49 G C -2.232 172.717 174.900 0.082 0.000 1.593 49 G CA -0.631 44.491 45.100 0.037 0.000 0.963 49 G HN 0.033 nan 8.290 nan 0.000 0.685 50 D N -0.348 120.093 120.400 0.069 0.000 2.228 50 D HA 0.380 5.024 4.640 0.006 0.000 0.247 50 D C -0.073 176.316 176.300 0.148 0.000 0.995 50 D CA -0.224 53.851 54.000 0.124 0.000 0.903 50 D CB 1.888 42.757 40.800 0.115 0.000 1.205 50 D HN 0.528 nan 8.370 nan 0.000 0.459 51 W N 1.068 122.374 121.300 0.010 0.000 2.409 51 W HA 0.222 4.885 4.660 0.005 0.000 0.338 51 W C 1.319 177.824 176.519 -0.023 0.000 1.273 51 W CA 1.772 59.111 57.345 -0.009 0.000 1.299 51 W CB 0.169 29.603 29.460 -0.044 0.000 1.192 51 W HN 0.687 nan 8.180 nan 0.000 0.565 52 G N 2.521 110.895 108.800 -0.710 0.000 2.213 52 G HA2 -0.219 3.745 3.960 0.006 0.000 0.226 52 G HA3 -0.219 3.745 3.960 0.006 0.000 0.226 52 G C -0.070 174.649 174.900 -0.302 0.000 0.992 52 G CA 0.115 44.822 45.100 -0.655 0.000 0.632 52 G HN 0.519 nan 8.290 nan 0.000 0.511 53 Q N 0.140 119.822 119.800 -0.197 0.000 2.458 53 Q HA 0.548 4.891 4.340 0.006 0.000 0.282 53 Q C 0.094 176.013 176.000 -0.135 0.000 1.106 53 Q CA -0.747 54.979 55.803 -0.129 0.000 0.814 53 Q CB 1.260 29.957 28.738 -0.069 0.000 1.425 53 Q HN 0.409 nan 8.270 nan 0.000 0.437 54 K N 1.772 122.100 120.400 -0.121 0.000 2.440 54 K HA 0.147 4.471 4.320 0.006 0.000 0.270 54 K C -2.078 174.432 176.600 -0.151 0.000 0.980 54 K CA -1.059 55.145 56.287 -0.137 0.000 0.953 54 K CB -0.279 32.159 32.500 -0.103 0.000 0.925 54 K HN 0.339 nan 8.250 nan 0.000 0.497 55 P HA -0.074 nan 4.420 nan 0.000 0.272 55 P C -0.572 176.659 177.300 -0.115 0.000 1.223 55 P CA -0.344 62.620 63.100 -0.225 0.000 0.784 55 P CB 0.355 31.807 31.700 -0.413 0.000 0.923 56 N N 1.357 120.019 118.700 -0.063 0.000 2.142 56 N HA -0.154 4.590 4.740 0.006 0.000 0.282 56 N C 1.365 176.856 175.510 -0.032 0.000 1.342 56 N CA 0.613 53.646 53.050 -0.028 0.000 0.831 56 N CB 0.316 38.804 38.487 0.002 0.000 1.083 56 N HN 0.412 nan 8.380 nan 0.000 0.492 57 A N 3.758 126.561 122.820 -0.029 0.000 1.972 57 A HA -0.128 4.196 4.320 0.006 0.000 0.219 57 A C 2.028 179.603 177.584 -0.015 0.000 1.169 57 A CA 1.870 53.891 52.037 -0.027 0.000 0.635 57 A CB -0.459 18.526 19.000 -0.024 0.000 0.810 57 A HN 0.754 nan 8.150 nan 0.000 0.446 58 T N 0.088 114.637 114.554 -0.007 0.000 2.812 58 T HA 0.078 4.432 4.350 0.006 0.000 0.264 58 T C 2.210 176.912 174.700 0.003 0.000 1.042 58 T CA 1.346 63.445 62.100 -0.002 0.000 1.140 58 T CB -0.346 68.523 68.868 0.002 0.000 0.870 58 T HN 0.558 nan 8.240 nan 0.000 0.445 59 A N 0.122 122.946 122.820 0.007 0.000 1.968 59 A HA 0.055 4.378 4.320 0.006 0.000 0.217 59 A C 1.505 179.098 177.584 0.016 0.000 1.169 59 A CA 0.607 52.655 52.037 0.018 0.000 0.638 59 A CB -0.339 18.681 19.000 0.033 0.000 0.812 59 A HN 0.573 nan 8.150 nan 0.000 0.446 60 c N 0.110 118.709 118.600 -0.002 0.000 3.414 60 c HA 0.370 4.944 4.570 0.006 0.000 0.208 60 c C -1.625 172.451 174.090 -0.023 0.000 1.422 60 c CA -0.754 55.568 56.329 -0.011 0.000 1.437 60 c CB 0.487 42.971 42.510 -0.044 0.000 1.850 60 c HN 0.452 nan 8.230 nan 0.000 0.481 61 P HA -0.028 nan 4.420 nan 0.000 0.219 61 P C -0.008 177.281 177.300 -0.018 0.000 1.150 61 P CA 1.647 64.737 63.100 -0.016 0.000 0.814 61 P CB 0.262 31.956 31.700 -0.009 0.000 0.787 62 D N -3.064 117.329 120.400 -0.012 0.000 2.596 62 D HA 0.105 4.748 4.640 0.006 0.000 0.262 62 D C 0.769 177.068 176.300 -0.001 0.000 1.210 62 D CA -0.908 53.086 54.000 -0.010 0.000 0.873 62 D CB 0.492 41.288 40.800 -0.007 0.000 1.408 62 D HN -0.209 nan 8.370 nan 0.000 0.441 63 E N -0.150 120.050 120.200 0.001 0.000 2.085 63 E HA -0.239 4.115 4.350 0.006 0.000 0.194 63 E C 1.846 178.464 176.600 0.031 0.000 0.994 63 E CA 1.524 57.934 56.400 0.017 0.000 0.801 63 E CB -0.186 29.522 29.700 0.013 0.000 0.743 63 E HN 0.518 nan 8.360 nan 0.000 0.453 64 A N 0.319 123.151 122.820 0.019 0.000 1.898 64 A HA -0.138 4.186 4.320 0.006 0.000 0.216 64 A C 2.357 179.954 177.584 0.022 0.000 1.181 64 A CA 1.675 53.724 52.037 0.019 0.000 0.620 64 A CB -0.495 18.511 19.000 0.010 0.000 0.819 64 A HN 0.252 nan 8.150 nan 0.000 0.442 65 S N -1.097 114.615 115.700 0.019 0.000 2.356 65 S HA -0.225 4.248 4.470 0.006 0.000 0.223 65 S C 2.013 176.635 174.600 0.037 0.000 1.032 65 S CA 1.282 59.495 58.200 0.021 0.000 1.005 65 S CB -0.917 62.291 63.200 0.014 0.000 0.867 65 S HN 0.733 nan 8.310 nan 0.000 0.449 66 c N 1.824 120.454 118.600 0.050 0.000 2.401 66 c HA -0.102 4.472 4.570 0.006 0.000 0.276 66 c C 2.993 177.157 174.090 0.124 0.000 1.233 66 c CA 0.903 57.291 56.329 0.097 0.000 1.753 66 c CB -1.512 41.059 42.510 0.102 0.000 2.029 66 c HN 0.618 nan 8.230 nan 0.000 0.478 67 A N -0.055 122.821 122.820 0.092 0.000 1.902 67 A HA -0.209 4.115 4.320 0.006 0.000 0.217 67 A C 2.186 179.785 177.584 0.025 0.000 1.181 67 A CA 1.970 54.042 52.037 0.059 0.000 0.623 67 A CB -0.537 18.486 19.000 0.038 0.000 0.818 67 A HN 0.762 nan 8.150 nan 0.000 0.443 68 K N -0.486 119.928 120.400 0.022 0.000 2.103 68 K HA -0.054 4.269 4.320 0.006 0.000 0.204 68 K C 1.550 178.158 176.600 0.012 0.000 1.052 68 K CA 1.514 57.806 56.287 0.009 0.000 0.945 68 K CB -0.214 32.291 32.500 0.008 0.000 0.722 68 K HN 0.619 nan 8.250 nan 0.000 0.443 69 N N -0.424 118.294 118.700 0.030 0.000 2.415 69 N HA 0.010 4.754 4.740 0.006 0.000 0.176 69 N C -0.328 175.206 175.510 0.039 0.000 1.042 69 N CA -0.060 53.009 53.050 0.031 0.000 0.902 69 N CB 0.358 38.867 38.487 0.037 0.000 0.986 69 N HN 0.021 nan 8.380 nan 0.000 0.447 70 c N 2.469 121.102 118.600 0.056 0.000 2.255 70 c HA 0.433 5.007 4.570 0.006 0.000 0.326 70 c C -0.232 173.837 174.090 -0.035 0.000 1.258 70 c CA -1.036 55.326 56.329 0.055 0.000 1.676 70 c CB -0.619 42.008 42.510 0.194 0.000 2.314 70 c HN 0.242 nan 8.230 nan 0.000 0.509 71 I N 4.412 124.955 120.570 -0.045 0.000 2.359 71 I HA 0.405 4.579 4.170 0.006 0.000 0.294 71 I C 0.044 176.092 176.117 -0.114 0.000 0.987 71 I CA -0.720 60.531 61.300 -0.083 0.000 1.225 71 I CB 1.026 38.993 38.000 -0.055 0.000 1.366 71 I HN 0.590 nan 8.210 nan 0.000 0.466 72 L N 5.322 126.435 121.223 -0.184 0.000 2.289 72 L HA 0.437 4.781 4.340 0.006 0.000 0.285 72 L C 0.148 176.917 176.870 -0.168 0.000 1.049 72 L CA -0.019 54.698 54.840 -0.205 0.000 0.804 72 L CB 1.254 43.111 42.059 -0.337 0.000 1.195 72 L HN 0.568 nan 8.230 nan 0.000 0.428 73 S N 2.922 118.589 115.700 -0.055 0.000 2.499 73 S HA 0.495 4.969 4.470 0.006 0.000 0.279 73 S C 0.304 174.966 174.600 0.102 0.000 1.219 73 S CA -0.422 57.777 58.200 -0.001 0.000 1.062 73 S CB 1.416 64.626 63.200 0.017 0.000 0.978 73 S HN 0.872 nan 8.310 nan 0.000 0.489 74 G N 2.275 111.150 108.800 0.126 0.000 2.554 74 G HA2 0.391 4.354 3.960 0.006 0.000 0.238 74 G HA3 0.391 4.354 3.960 0.006 0.000 0.238 74 G C -0.542 174.486 174.900 0.212 0.000 1.259 74 G CA -0.372 44.912 45.100 0.307 0.000 0.843 74 G HN 0.613 nan 8.290 nan 0.000 0.582 75 M N 2.155 121.885 119.600 0.217 0.000 2.125 75 M HA 0.224 4.707 4.480 0.006 0.000 0.321 75 M C -0.727 175.655 176.300 0.135 0.000 0.983 75 M CA -0.905 54.415 55.300 0.033 0.000 0.934 75 M CB 1.904 34.291 32.600 -0.355 0.000 1.542 75 M HN 0.727 nan 8.290 nan 0.000 0.424 76 D N 1.330 121.784 120.400 0.091 0.000 2.451 76 D HA 0.200 4.844 4.640 0.006 0.000 0.259 76 D C 0.968 177.361 176.300 0.156 0.000 1.201 76 D CA -0.577 53.482 54.000 0.097 0.000 1.028 76 D CB 0.453 41.286 40.800 0.055 0.000 1.095 76 D HN 0.561 nan 8.370 nan 0.000 0.539 77 S N -0.200 115.561 115.700 0.100 0.000 2.399 77 S HA -0.220 4.253 4.470 0.006 0.000 0.231 77 S C 1.379 176.041 174.600 0.104 0.000 1.022 77 S CA 0.759 59.021 58.200 0.104 0.000 0.983 77 S CB -0.558 62.662 63.200 0.033 0.000 0.803 77 S HN 0.451 nan 8.310 nan 0.000 0.480 78 N N 2.613 121.350 118.700 0.063 0.000 2.142 78 N HA 0.107 4.851 4.740 0.006 0.000 0.186 78 N C 2.000 177.524 175.510 0.024 0.000 1.023 78 N CA 1.449 54.522 53.050 0.038 0.000 0.852 78 N CB -0.976 37.523 38.487 0.020 0.000 0.998 78 N HN 0.589 nan 8.380 nan 0.000 0.424 79 A N 0.129 122.955 122.820 0.008 0.000 1.940 79 A HA -0.170 4.153 4.320 0.006 0.000 0.219 79 A C 1.993 179.499 177.584 -0.129 0.000 1.176 79 A CA 1.123 53.115 52.037 -0.074 0.000 0.631 79 A CB -0.918 18.012 19.000 -0.116 0.000 0.814 79 A HN 0.316 nan 8.150 nan 0.000 0.446 80 Y N -0.450 119.804 120.300 -0.077 0.000 2.145 80 Y HA -0.188 4.370 4.550 0.014 0.000 0.286 80 Y C 2.534 178.400 175.900 -0.057 0.000 1.145 80 Y CA 2.098 60.150 58.100 -0.080 0.000 1.148 80 Y CB -0.175 38.247 38.460 -0.064 0.000 0.981 80 Y HN 0.212 nan 8.280 nan 0.000 0.507 81 K N 0.362 120.827 120.400 0.108 0.000 2.032 81 K HA -0.165 4.159 4.320 0.006 0.000 0.209 81 K C 1.563 178.167 176.600 0.007 0.000 1.048 81 K CA 1.690 58.007 56.287 0.051 0.000 0.927 81 K CB -0.246 32.276 32.500 0.036 0.000 0.712 81 K HN 0.175 nan 8.250 nan 0.000 0.441 82 N N -0.293 118.397 118.700 -0.015 0.000 2.459 82 N HA -0.043 4.701 4.740 0.006 0.000 0.181 82 N C 0.746 176.218 175.510 -0.062 0.000 1.046 82 N CA 0.987 54.015 53.050 -0.036 0.000 0.904 82 N CB 0.132 38.596 38.487 -0.038 0.000 0.964 82 N HN 0.206 nan 8.380 nan 0.000 0.444 83 A N -0.294 122.472 122.820 -0.091 0.000 2.307 83 A HA 0.460 4.784 4.320 0.006 0.000 0.218 83 A C 1.365 178.902 177.584 -0.078 0.000 1.228 83 A CA 0.480 52.445 52.037 -0.120 0.000 0.857 83 A CB -0.314 18.554 19.000 -0.220 0.000 0.897 83 A HN 0.240 nan 8.150 nan 0.000 0.495 84 G N -0.745 108.031 108.800 -0.041 0.000 2.132 84 G HA2 -0.207 3.756 3.960 0.006 0.000 0.234 84 G HA3 -0.207 3.756 3.960 0.006 0.000 0.234 84 G C -0.056 174.850 174.900 0.011 0.000 0.989 84 G CA 0.305 45.392 45.100 -0.023 0.000 0.676 84 G HN 0.545 nan 8.290 nan 0.000 0.522 85 I N 1.924 122.521 120.570 0.044 0.000 2.382 85 I HA 0.598 4.772 4.170 0.006 0.000 0.286 85 I C 0.317 176.492 176.117 0.096 0.000 1.002 85 I CA -0.226 61.130 61.300 0.094 0.000 1.135 85 I CB 1.997 40.113 38.000 0.193 0.000 1.288 85 I HN 0.258 nan 8.210 nan 0.000 0.448 86 T N 0.962 115.551 114.554 0.059 0.000 2.883 86 T HA 0.803 5.156 4.350 0.006 0.000 0.301 86 T C -0.367 174.346 174.700 0.022 0.000 1.158 86 T CA -0.761 61.361 62.100 0.036 0.000 1.007 86 T CB 2.180 71.063 68.868 0.026 0.000 1.186 86 T HN 0.580 nan 8.240 nan 0.000 0.499 87 T N -2.141 112.415 114.554 0.003 0.000 2.887 87 T HA 0.820 5.174 4.350 0.006 0.000 0.292 87 T C -0.701 173.996 174.700 -0.006 0.000 1.087 87 T CA -0.906 61.193 62.100 -0.002 0.000 1.009 87 T CB 1.786 70.641 68.868 -0.023 0.000 1.203 87 T HN 1.202 nan 8.240 nan 0.000 0.518 88 S N -0.043 115.654 115.700 -0.005 0.000 2.599 88 S HA 0.576 5.050 4.470 0.006 0.000 0.269 88 S C 0.687 175.285 174.600 -0.004 0.000 1.135 88 S CA 0.736 58.932 58.200 -0.005 0.000 1.027 88 S CB 0.203 63.404 63.200 0.002 0.000 1.129 88 S HN 2.341 nan 8.310 nan 0.000 0.458 89 G N 5.599 114.389 108.800 -0.016 0.000 2.574 89 G HA2 -0.377 3.586 3.960 0.006 0.000 0.301 89 G HA3 -0.377 3.586 3.960 0.006 0.000 0.301 89 G C 0.349 175.239 174.900 -0.018 0.000 1.166 89 G CA 0.944 46.035 45.100 -0.014 0.000 0.971 89 G HN 1.627 nan 8.290 nan 0.000 0.542 90 N N 1.216 119.931 118.700 0.025 0.000 2.251 90 N HA 0.290 5.034 4.740 0.006 0.000 0.217 90 N C 0.151 175.696 175.510 0.058 0.000 1.124 90 N CA 0.466 53.545 53.050 0.049 0.000 0.843 90 N CB 0.376 38.964 38.487 0.168 0.000 1.024 90 N HN 0.742 nan 8.380 nan 0.000 0.501 91 K N 0.396 120.819 120.400 0.039 0.000 2.244 91 K HA 0.409 4.732 4.320 0.006 0.000 0.260 91 K C -1.459 175.170 176.600 0.048 0.000 0.951 91 K CA -0.982 55.335 56.287 0.050 0.000 0.826 91 K CB 2.212 34.732 32.500 0.034 0.000 1.108 91 K HN 0.035 nan 8.250 nan 0.000 0.433 92 L N 2.977 124.250 121.223 0.084 0.000 2.316 92 L HA 0.379 4.723 4.340 0.006 0.000 0.280 92 L C -0.839 176.093 176.870 0.103 0.000 1.006 92 L CA -0.340 54.559 54.840 0.098 0.000 0.836 92 L CB 1.154 43.289 42.059 0.126 0.000 1.221 92 L HN 0.574 nan 8.230 nan 0.000 0.418 93 R N 5.852 126.389 120.500 0.061 0.000 2.229 93 R HA 0.630 4.974 4.340 0.006 0.000 0.332 93 R C -1.722 174.605 176.300 0.045 0.000 0.989 93 R CA -0.541 55.579 56.100 0.033 0.000 0.842 93 R CB 0.699 31.008 30.300 0.015 0.000 1.119 93 R HN 0.764 nan 8.270 nan 0.000 0.456 94 L N 4.766 126.014 121.223 0.041 0.000 2.333 94 L HA 0.412 4.756 4.340 0.006 0.000 0.280 94 L C -0.396 176.480 176.870 0.010 0.000 1.004 94 L CA -0.742 54.127 54.840 0.048 0.000 0.820 94 L CB 2.065 44.189 42.059 0.108 0.000 1.247 94 L HN 0.585 nan 8.230 nan 0.000 0.416 95 Q N 1.681 121.476 119.800 -0.008 0.000 2.316 95 Q HA 0.193 4.536 4.340 0.006 0.000 0.264 95 Q C 0.067 176.027 176.000 -0.067 0.000 0.987 95 Q CA -0.595 55.188 55.803 -0.033 0.000 0.852 95 Q CB 2.874 31.595 28.738 -0.027 0.000 1.287 95 Q HN 0.440 nan 8.270 nan 0.000 0.448 96 Q N 2.341 122.078 119.800 -0.105 0.000 2.119 96 Q HA 0.007 4.350 4.340 0.006 0.000 0.201 96 Q C -0.526 175.336 176.000 -0.231 0.000 0.972 96 Q CA 1.468 57.145 55.803 -0.210 0.000 0.847 96 Q CB 0.405 28.962 28.738 -0.300 0.000 0.903 96 Q HN 0.596 nan 8.270 nan 0.000 0.433 97 L N 0.548 121.684 121.223 -0.146 0.000 2.401 97 L HA 0.486 4.829 4.340 0.006 0.000 0.266 97 L C -1.035 175.802 176.870 -0.056 0.000 0.991 97 L CA -0.909 53.870 54.840 -0.102 0.000 0.818 97 L CB 2.285 44.309 42.059 -0.058 0.000 1.321 97 L HN -0.011 nan 8.230 nan 0.000 0.413 98 I N 3.143 123.687 120.570 -0.044 0.000 2.447 98 I HA 0.271 4.445 4.170 0.006 0.000 0.287 98 I C -0.181 175.926 176.117 -0.017 0.000 1.023 98 I CA -0.480 60.803 61.300 -0.028 0.000 1.083 98 I CB 1.561 39.541 38.000 -0.032 0.000 1.245 98 I HN 0.686 nan 8.210 nan 0.000 0.434 99 N N 5.749 124.444 118.700 -0.008 0.000 2.716 99 N HA -0.236 4.508 4.740 0.006 0.000 0.250 99 N C 0.227 175.740 175.510 0.004 0.000 1.033 99 N CA 0.718 53.768 53.050 -0.001 0.000 0.727 99 N CB -0.847 37.639 38.487 -0.002 0.000 0.950 99 N HN 0.695 nan 8.380 nan 0.000 0.541 100 N N -1.516 117.189 118.700 0.010 0.000 2.714 100 N HA -0.227 4.516 4.740 0.006 0.000 0.250 100 N C -0.539 174.985 175.510 0.024 0.000 1.117 100 N CA 1.161 54.225 53.050 0.024 0.000 0.719 100 N CB -0.813 37.691 38.487 0.029 0.000 1.081 100 N HN 0.669 nan 8.380 nan 0.000 0.557 101 Q N 0.222 120.025 119.800 0.004 0.000 2.293 101 Q HA 0.448 4.792 4.340 0.006 0.000 0.261 101 Q C 0.237 176.220 176.000 -0.029 0.000 0.960 101 Q CA -0.518 55.283 55.803 -0.002 0.000 0.882 101 Q CB 1.979 30.709 28.738 -0.014 0.000 1.275 101 Q HN 0.220 nan 8.270 nan 0.000 0.445 102 L N 4.792 125.999 121.223 -0.027 0.000 2.530 102 L HA 0.015 4.358 4.340 0.006 0.000 0.273 102 L C 0.469 177.271 176.870 -0.112 0.000 1.141 102 L CA 0.215 54.997 54.840 -0.097 0.000 0.905 102 L CB 0.361 42.397 42.059 -0.039 0.000 1.202 102 L HN 0.757 nan 8.230 nan 0.000 0.473 103 V N 0.684 120.511 119.914 -0.144 0.000 3.379 103 V HA 0.094 4.218 4.120 0.006 0.000 0.249 103 V C 1.317 177.330 176.094 -0.135 0.000 1.184 103 V CA 0.420 62.649 62.300 -0.118 0.000 1.106 103 V CB 0.087 31.850 31.823 -0.099 0.000 0.826 103 V HN 0.910 nan 8.190 nan 0.000 0.465 104 S N 2.765 118.361 115.700 -0.174 0.000 3.247 104 S HA -0.098 4.376 4.470 0.006 0.000 0.341 104 S C -1.439 173.106 174.600 -0.092 0.000 0.924 104 S CA 0.442 58.554 58.200 -0.146 0.000 1.323 104 S CB -1.040 62.057 63.200 -0.172 0.000 0.918 104 S HN 0.801 nan 8.310 nan 0.000 0.523 105 P HA 0.258 nan 4.420 nan 0.000 0.272 105 P C -0.279 176.983 177.300 -0.063 0.000 1.223 105 P CA -0.146 62.909 63.100 -0.075 0.000 0.784 105 P CB 0.563 32.233 31.700 -0.051 0.000 0.923 106 R N 1.576 121.993 120.500 -0.139 0.000 2.538 106 R HA 0.555 4.898 4.340 0.006 0.000 0.292 106 R C -1.128 174.940 176.300 -0.385 0.000 1.008 106 R CA -0.782 55.197 56.100 -0.202 0.000 0.896 106 R CB 1.429 31.581 30.300 -0.248 0.000 1.187 106 R HN 0.400 nan 8.270 nan 0.000 0.440 107 V N 0.954 120.619 119.914 -0.415 0.000 2.962 107 V HA 0.700 4.824 4.120 0.006 0.000 0.313 107 V C -1.583 174.205 176.094 -0.510 0.000 1.099 107 V CA -0.892 61.115 62.300 -0.487 0.000 0.971 107 V CB 1.795 33.536 31.823 -0.136 0.000 1.028 107 V HN 0.657 nan 8.190 nan 0.000 0.430 108 Y N 2.162 122.481 120.300 0.031 0.000 2.509 108 Y HA 0.789 5.343 4.550 0.008 0.000 0.341 108 Y C -0.315 175.617 175.900 0.054 0.000 1.038 108 Y CA -1.633 56.455 58.100 -0.019 0.000 1.089 108 Y CB 1.729 40.135 38.460 -0.091 0.000 1.241 108 Y HN 0.720 nan 8.280 nan 0.000 0.468 109 L N 3.175 124.508 121.223 0.184 0.000 2.265 109 L HA 0.497 4.841 4.340 0.006 0.000 0.288 109 L C -1.034 175.957 176.870 0.201 0.000 1.058 109 L CA -0.097 54.820 54.840 0.127 0.000 0.809 109 L CB 0.037 42.134 42.059 0.063 0.000 1.179 109 L HN 0.561 nan 8.230 nan 0.000 0.429 110 L N 3.955 125.262 121.223 0.140 0.000 2.344 110 L HA 0.453 4.797 4.340 0.006 0.000 0.272 110 L C 0.556 177.465 176.870 0.065 0.000 1.035 110 L CA -0.772 54.127 54.840 0.099 0.000 0.807 110 L CB 1.292 43.323 42.059 -0.046 0.000 1.237 110 L HN 0.583 nan 8.230 nan 0.000 0.442 111 E N 0.558 120.788 120.200 0.050 0.000 2.425 111 E HA -0.098 4.255 4.350 0.006 0.000 0.258 111 E C 0.640 177.294 176.600 0.089 0.000 1.151 111 E CA 0.106 56.535 56.400 0.049 0.000 0.958 111 E CB 0.666 30.386 29.700 0.034 0.000 0.968 111 E HN 0.589 nan 8.360 nan 0.000 0.451 112 E N 1.586 121.845 120.200 0.097 0.000 2.160 112 E HA -0.244 4.109 4.350 0.006 0.000 0.195 112 E C 1.277 177.973 176.600 0.159 0.000 0.991 112 E CA 1.428 57.941 56.400 0.189 0.000 0.810 112 E CB -0.017 29.744 29.700 0.102 0.000 0.742 112 E HN 0.511 nan 8.360 nan 0.000 0.466 113 N N 0.523 119.258 118.700 0.059 0.000 2.550 113 N HA -0.151 4.592 4.740 0.006 0.000 0.186 113 N C 0.232 175.724 175.510 -0.030 0.000 1.110 113 N CA 1.039 54.095 53.050 0.010 0.000 0.912 113 N CB 0.027 38.517 38.487 0.004 0.000 0.968 113 N HN 0.110 nan 8.380 nan 0.000 0.448 114 K N -1.149 119.214 120.400 -0.062 0.000 3.529 114 K HA -0.191 4.132 4.320 0.006 0.000 0.313 114 K C 0.644 177.211 176.600 -0.054 0.000 1.316 114 K CA 1.384 57.566 56.287 -0.175 0.000 0.988 114 K CB -0.910 31.432 32.500 -0.263 0.000 1.252 114 K HN 0.123 nan 8.250 nan 0.000 0.438 115 K N 0.856 121.246 120.400 -0.018 0.000 2.361 115 K HA 0.207 4.531 4.320 0.006 0.000 0.194 115 K C -0.200 176.340 176.600 -0.100 0.000 1.032 115 K CA 0.505 56.781 56.287 -0.018 0.000 1.048 115 K CB 0.552 33.038 32.500 -0.024 0.000 0.842 115 K HN 0.084 nan 8.250 nan 0.000 0.526 116 K N -0.699 119.626 120.400 -0.125 0.000 2.508 116 K HA 0.312 4.635 4.320 0.006 0.000 0.260 116 K C -1.299 175.217 176.600 -0.139 0.000 0.949 116 K CA -0.948 55.251 56.287 -0.147 0.000 0.834 116 K CB 1.494 33.971 32.500 -0.037 0.000 1.365 116 K HN -0.233 nan 8.250 nan 0.000 0.437 117 Y N 1.184 121.487 120.300 0.006 0.000 2.397 117 Y HA 0.044 4.596 4.550 0.005 0.000 0.335 117 Y C 0.657 176.556 175.900 -0.000 0.000 1.213 117 Y CA -0.178 57.922 58.100 0.000 0.000 1.391 117 Y CB 0.527 38.973 38.460 -0.023 0.000 1.293 117 Y HN 0.488 nan 8.280 nan 0.000 0.557 118 E N 2.781 123.094 120.200 0.188 0.000 2.104 118 E HA 0.143 4.497 4.350 0.006 0.000 0.278 118 E C -1.109 175.531 176.600 0.068 0.000 1.127 118 E CA -0.281 56.180 56.400 0.101 0.000 0.897 118 E CB 0.105 29.852 29.700 0.078 0.000 1.043 118 E HN 0.296 nan 8.360 nan 0.000 0.410 119 M N 5.582 125.210 119.600 0.047 0.000 2.156 119 M HA 0.191 4.675 4.480 0.006 0.000 0.345 119 M C -0.642 175.571 176.300 -0.146 0.000 1.398 119 M CA -0.150 55.118 55.300 -0.054 0.000 1.148 119 M CB -0.177 32.414 32.600 -0.016 0.000 1.663 119 M HN 0.518 nan 8.290 nan 0.000 0.464 120 L N 4.646 125.754 121.223 -0.191 0.000 2.292 120 L HA 0.291 4.635 4.340 0.006 0.000 0.284 120 L C 0.414 177.073 176.870 -0.351 0.000 1.065 120 L CA -0.409 54.349 54.840 -0.136 0.000 0.806 120 L CB 0.555 42.601 42.059 -0.021 0.000 1.175 120 L HN 0.496 nan 8.230 nan 0.000 0.431 121 H N 5.947 125.030 119.070 0.023 0.000 2.690 121 H HA 0.216 4.776 4.556 0.007 0.000 0.280 121 H C 0.539 175.875 175.328 0.013 0.000 1.138 121 H CA -0.256 55.796 56.048 0.007 0.000 1.241 121 H CB 1.377 31.150 29.762 0.018 0.000 1.394 121 H HN 0.619 nan 8.280 nan 0.000 0.489 122 L N 1.133 122.352 121.223 -0.007 0.000 2.477 122 L HA 0.044 4.388 4.340 0.006 0.000 0.220 122 L C 0.850 177.743 176.870 0.038 0.000 1.106 122 L CA 0.379 55.206 54.840 -0.023 0.000 0.851 122 L CB 0.264 42.125 42.059 -0.331 0.000 0.994 122 L HN 0.318 nan 8.230 nan 0.000 0.462 123 T N 0.772 115.343 114.554 0.028 0.000 2.867 123 T HA 0.260 4.614 4.350 0.006 0.000 0.297 123 T C 1.144 175.920 174.700 0.128 0.000 0.989 123 T CA 0.985 63.134 62.100 0.082 0.000 1.159 123 T CB 0.770 69.672 68.868 0.055 0.000 0.928 123 T HN 0.566 nan 8.240 nan 0.000 0.538 124 G N 2.743 111.641 108.800 0.164 0.000 2.159 124 G HA2 -0.250 3.713 3.960 0.006 0.000 0.256 124 G HA3 -0.250 3.713 3.960 0.006 0.000 0.256 124 G C 0.366 175.346 174.900 0.133 0.000 0.977 124 G CA 0.437 45.609 45.100 0.120 0.000 0.652 124 G HN 1.157 nan 8.290 nan 0.000 0.531 125 T N -3.039 111.642 114.554 0.212 0.000 2.807 125 T HA 0.767 5.120 4.350 0.006 0.000 0.277 125 T C -0.503 174.355 174.700 0.262 0.000 1.006 125 T CA 0.036 62.259 62.100 0.205 0.000 1.006 125 T CB 2.987 71.981 68.868 0.210 0.000 1.274 125 T HN 0.411 nan 8.240 nan 0.000 0.569 126 E N -0.669 119.659 120.200 0.213 0.000 2.256 126 E HA 0.619 4.973 4.350 0.006 0.000 0.267 126 E C -2.056 174.711 176.600 0.279 0.000 0.892 126 E CA -1.014 55.484 56.400 0.163 0.000 0.775 126 E CB 1.765 31.498 29.700 0.054 0.000 1.207 126 E HN 0.547 nan 8.360 nan 0.000 0.420 127 F N 1.941 121.962 119.950 0.119 0.000 2.573 127 F HA 0.485 5.015 4.527 0.006 0.000 0.316 127 F C -1.384 174.472 175.800 0.094 0.000 1.148 127 F CA -0.297 57.808 58.000 0.176 0.000 0.940 127 F CB 1.916 41.117 39.000 0.335 0.000 1.214 127 F HN 0.316 nan 8.300 nan 0.000 0.448 128 S N 5.644 121.242 115.700 -0.170 0.000 2.542 128 S HA 0.867 5.341 4.470 0.006 0.000 0.293 128 S C -1.499 173.059 174.600 -0.070 0.000 1.089 128 S CA -0.510 57.623 58.200 -0.112 0.000 0.961 128 S CB 1.742 64.845 63.200 -0.162 0.000 1.062 128 S HN 0.563 nan 8.310 nan 0.000 0.483 129 F N -0.704 119.182 119.950 -0.108 0.000 2.654 129 F HA 0.687 5.218 4.527 0.007 0.000 0.308 129 F C -1.416 174.318 175.800 -0.111 0.000 1.108 129 F CA -1.104 56.845 58.000 -0.085 0.000 0.957 129 F CB 0.713 39.733 39.000 0.033 0.000 1.309 129 F HN 0.251 nan 8.300 nan 0.000 0.446 130 D N 1.572 121.998 120.400 0.044 0.000 2.193 130 D HA 0.622 5.266 4.640 0.006 0.000 0.249 130 D C -0.992 175.311 176.300 0.004 0.000 1.034 130 D CA -0.311 53.628 54.000 -0.103 0.000 0.902 130 D CB 2.400 43.156 40.800 -0.072 0.000 1.182 130 D HN 0.633 nan 8.370 nan 0.000 0.436 131 V N 0.652 120.391 119.914 -0.292 0.000 3.087 131 V HA 0.368 4.492 4.120 0.006 0.000 0.306 131 V C -1.602 174.277 176.094 -0.358 0.000 1.187 131 V CA -0.601 61.537 62.300 -0.271 0.000 0.999 131 V CB 2.357 34.019 31.823 -0.269 0.000 1.049 131 V HN 0.480 nan 8.190 nan 0.000 0.431 132 E N 5.412 125.485 120.200 -0.212 0.000 2.235 132 E HA 0.390 4.744 4.350 0.006 0.000 0.252 132 E C -0.209 176.365 176.600 -0.043 0.000 0.886 132 E CA -0.518 55.817 56.400 -0.108 0.000 0.767 132 E CB 1.600 31.253 29.700 -0.078 0.000 1.205 132 E HN 0.589 nan 8.360 nan 0.000 0.421 133 M N 1.163 120.805 119.600 0.071 0.000 2.337 133 M HA 0.046 4.530 4.480 0.006 0.000 0.256 133 M C 1.530 177.890 176.300 0.099 0.000 1.075 133 M CA 0.271 55.663 55.300 0.153 0.000 1.024 133 M CB 0.051 32.878 32.600 0.379 0.000 1.429 133 M HN 0.478 nan 8.290 nan 0.000 0.497 134 E N 2.262 122.499 120.200 0.062 0.000 2.187 134 E HA -0.186 4.167 4.350 0.006 0.000 0.199 134 E C 0.584 177.194 176.600 0.017 0.000 1.004 134 E CA 1.231 57.648 56.400 0.029 0.000 0.813 134 E CB 0.131 29.842 29.700 0.018 0.000 0.736 134 E HN 0.470 nan 8.360 nan 0.000 0.468 135 K N 0.069 120.478 120.400 0.014 0.000 2.577 135 K HA 0.237 4.561 4.320 0.006 0.000 0.210 135 K C -0.126 176.483 176.600 0.014 0.000 1.048 135 K CA -0.110 56.183 56.287 0.009 0.000 1.188 135 K CB 0.415 32.916 32.500 0.001 0.000 0.910 135 K HN 0.006 nan 8.250 nan 0.000 0.483 136 L N 3.113 124.350 121.223 0.024 0.000 2.353 136 L HA 0.366 4.710 4.340 0.006 0.000 0.270 136 L C -2.385 174.491 176.870 0.010 0.000 1.003 136 L CA -2.059 52.795 54.840 0.025 0.000 0.862 136 L CB 1.278 43.363 42.059 0.043 0.000 1.221 136 L HN -0.053 nan 8.230 nan 0.000 0.430 137 P HA 0.162 nan 4.420 nan 0.000 0.282 137 P C -0.218 177.057 177.300 -0.042 0.000 1.287 137 P CA -0.690 62.397 63.100 -0.022 0.000 0.792 137 P CB 0.904 32.592 31.700 -0.020 0.000 1.163 138 c N -0.462 118.103 118.600 -0.059 0.000 2.494 138 c HA 0.276 4.850 4.570 0.006 0.000 0.399 138 c C 2.092 176.122 174.090 -0.099 0.000 1.388 138 c CA 2.067 58.345 56.329 -0.084 0.000 1.657 138 c CB -1.684 40.779 42.510 -0.077 0.000 2.585 138 c HN 0.989 nan 8.230 nan 0.000 0.601 139 G N 2.578 111.297 108.800 -0.136 0.000 2.225 139 G HA2 -0.201 3.763 3.960 0.006 0.000 0.254 139 G HA3 -0.201 3.763 3.960 0.006 0.000 0.254 139 G C 0.032 174.855 174.900 -0.128 0.000 0.988 139 G CA 0.315 45.331 45.100 -0.138 0.000 0.625 139 G HN 0.578 nan 8.290 nan 0.000 0.527 140 M N 0.495 120.030 119.600 -0.109 0.000 2.342 140 M HA 0.551 5.034 4.480 0.006 0.000 0.332 140 M C -0.030 176.122 176.300 -0.248 0.000 1.166 140 M CA -1.086 54.156 55.300 -0.096 0.000 1.086 140 M CB 1.277 33.867 32.600 -0.017 0.000 1.541 140 M HN 0.235 nan 8.290 nan 0.000 0.462 141 N N 0.819 119.309 118.700 -0.351 0.000 2.519 141 N HA 0.475 5.218 4.740 0.006 0.000 0.286 141 N C -1.135 174.322 175.510 -0.089 0.000 1.079 141 N CA -0.216 52.609 53.050 -0.375 0.000 0.878 141 N CB 1.506 39.489 38.487 -0.839 0.000 1.375 141 N HN 0.777 nan 8.380 nan 0.000 0.514 142 G N 1.726 110.599 108.800 0.121 0.000 2.504 142 G HA2 0.656 4.619 3.960 0.006 0.000 0.326 142 G HA3 0.656 4.619 3.960 0.006 0.000 0.326 142 G C -0.700 174.569 174.900 0.614 0.000 1.073 142 G CA -0.420 44.880 45.100 0.334 0.000 1.030 142 G HN 0.646 nan 8.290 nan 0.000 0.448 143 A N 2.787 126.017 122.820 0.683 0.000 2.337 143 A HA 0.809 5.133 4.320 0.006 0.000 0.329 143 A C -0.836 177.064 177.584 0.527 0.000 1.146 143 A CA -0.702 51.741 52.037 0.676 0.000 0.800 143 A CB 1.636 21.030 19.000 0.656 0.000 1.220 143 A HN 0.903 nan 8.150 nan 0.000 0.472 144 L N 3.474 124.941 121.223 0.406 0.000 2.372 144 L HA 0.770 5.114 4.340 0.006 0.000 0.273 144 L C -1.375 175.623 176.870 0.213 0.000 0.989 144 L CA -0.567 54.234 54.840 -0.064 0.000 0.841 144 L CB 1.016 42.653 42.059 -0.703 0.000 1.225 144 L HN 0.887 nan 8.230 nan 0.000 0.414 145 Y N 3.107 123.380 120.300 -0.045 0.000 2.744 145 Y HA 0.798 5.351 4.550 0.004 0.000 0.330 145 Y C -1.981 173.885 175.900 -0.056 0.000 1.263 145 Y CA -1.675 56.423 58.100 -0.003 0.000 1.065 145 Y CB 1.098 39.621 38.460 0.104 0.000 1.306 145 Y HN 0.297 nan 8.280 nan 0.000 0.459 146 L N 1.375 122.651 121.223 0.088 0.000 2.381 146 L HA 0.769 5.113 4.340 0.006 0.000 0.268 146 L C -0.398 176.482 176.870 0.017 0.000 0.997 146 L CA -0.396 54.404 54.840 -0.068 0.000 0.818 146 L CB 2.394 44.371 42.059 -0.138 0.000 1.310 146 L HN 0.751 nan 8.230 nan 0.000 0.416 147 S N 0.144 115.790 115.700 -0.090 0.000 2.600 147 S HA 0.363 4.837 4.470 0.006 0.000 0.300 147 S C -0.438 174.067 174.600 -0.159 0.000 1.087 147 S CA -0.638 57.496 58.200 -0.108 0.000 0.965 147 S CB 1.872 64.947 63.200 -0.207 0.000 1.089 147 S HN 0.587 nan 8.310 nan 0.000 0.496 148 E N 2.217 122.333 120.200 -0.140 0.000 2.201 148 E HA 0.219 4.573 4.350 0.006 0.000 0.272 148 E C -0.690 175.831 176.600 -0.132 0.000 1.228 148 E CA -0.127 56.200 56.400 -0.123 0.000 1.305 148 E CB -0.001 29.648 29.700 -0.084 0.000 1.381 148 E HN 0.488 nan 8.360 nan 0.000 0.475 149 M N 2.932 122.422 119.600 -0.183 0.000 2.241 149 M HA 0.252 4.736 4.480 0.006 0.000 0.335 149 M C -2.017 174.244 176.300 -0.065 0.000 1.122 149 M CA -1.829 53.367 55.300 -0.173 0.000 1.164 149 M CB 0.626 33.025 32.600 -0.335 0.000 1.459 149 M HN 0.151 nan 8.290 nan 0.000 0.461 150 P HA -0.051 nan 4.420 nan 0.000 0.267 150 P C -0.482 176.907 177.300 0.148 0.000 1.205 150 P CA 0.163 63.295 63.100 0.054 0.000 0.765 150 P CB 0.586 32.320 31.700 0.057 0.000 0.828 151 Q N 2.600 122.474 119.800 0.123 0.000 2.181 151 Q HA -0.198 4.145 4.340 0.006 0.000 0.205 151 Q C 0.883 176.934 176.000 0.085 0.000 0.980 151 Q CA 1.814 57.716 55.803 0.164 0.000 0.862 151 Q CB -0.050 28.742 28.738 0.089 0.000 0.905 151 Q HN 0.500 nan 8.270 nan 0.000 0.429 152 D N -1.930 118.495 120.400 0.043 0.000 2.358 152 D HA 0.097 4.740 4.640 0.006 0.000 0.224 152 D C 0.866 177.163 176.300 -0.005 0.000 1.123 152 D CA 0.554 54.540 54.000 -0.025 0.000 0.833 152 D CB 0.034 40.831 40.800 -0.004 0.000 0.946 152 D HN 0.380 nan 8.370 nan 0.000 0.505 153 G N -0.080 108.776 108.800 0.093 0.000 2.166 153 G HA2 -0.185 3.778 3.960 0.006 0.000 0.260 153 G HA3 -0.185 3.778 3.960 0.006 0.000 0.260 153 G C 1.176 176.142 174.900 0.110 0.000 0.986 153 G CA 0.487 45.685 45.100 0.163 0.000 0.683 153 G HN 1.436 nan 8.290 nan 0.000 0.527 154 G N -0.994 107.852 108.800 0.077 0.000 2.175 154 G HA2 -0.281 3.683 3.960 0.006 0.000 0.244 154 G HA3 -0.281 3.683 3.960 0.006 0.000 0.244 154 G C 1.117 176.043 174.900 0.042 0.000 0.982 154 G CA 1.239 46.373 45.100 0.057 0.000 0.641 154 G HN 0.859 nan 8.290 nan 0.000 0.527 155 K N 0.791 121.213 120.400 0.036 0.000 2.074 155 K HA -0.131 4.193 4.320 0.006 0.000 0.209 155 K C 2.823 179.434 176.600 0.018 0.000 1.048 155 K CA 1.890 58.192 56.287 0.025 0.000 0.926 155 K CB -0.264 32.245 32.500 0.015 0.000 0.713 155 K HN 0.660 nan 8.250 nan 0.000 0.444 156 S N 0.643 116.353 115.700 0.016 0.000 2.507 156 S HA -0.104 4.370 4.470 0.006 0.000 0.235 156 S C 1.865 176.473 174.600 0.012 0.000 0.988 156 S CA 1.621 59.829 58.200 0.012 0.000 0.944 156 S CB -0.510 62.697 63.200 0.013 0.000 0.762 156 S HN 0.428 nan 8.310 nan 0.000 0.526 157 T N -1.896 112.668 114.554 0.015 0.000 3.088 157 T HA 0.292 4.646 4.350 0.006 0.000 0.259 157 T C 0.611 175.317 174.700 0.010 0.000 1.122 157 T CA 0.440 62.547 62.100 0.011 0.000 1.095 157 T CB -0.200 68.675 68.868 0.012 0.000 0.930 157 T HN 0.407 nan 8.240 nan 0.000 0.508 158 S N -0.911 114.796 115.700 0.013 0.000 2.558 158 S HA 0.400 4.874 4.470 0.006 0.000 0.277 158 S C 0.082 174.689 174.600 0.012 0.000 1.143 158 S CA -0.914 57.293 58.200 0.012 0.000 0.865 158 S CB 1.305 64.515 63.200 0.016 0.000 1.102 158 S HN 0.209 nan 8.310 nan 0.000 0.454 159 R N 1.598 122.103 120.500 0.009 0.000 2.235 159 R HA 0.083 4.427 4.340 0.006 0.000 0.213 159 R C 0.854 177.159 176.300 0.008 0.000 1.059 159 R CA 0.836 56.939 56.100 0.006 0.000 0.997 159 R CB -0.160 30.142 30.300 0.003 0.000 0.884 159 R HN 0.528 nan 8.270 nan 0.000 0.462 160 N N 0.050 118.758 118.700 0.014 0.000 2.398 160 N HA -0.052 4.691 4.740 0.006 0.000 0.188 160 N C 0.086 175.611 175.510 0.025 0.000 1.122 160 N CA 0.364 53.426 53.050 0.020 0.000 0.866 160 N CB 0.577 39.081 38.487 0.029 0.000 0.970 160 N HN -0.068 nan 8.380 nan 0.000 0.462 161 S N 0.877 116.592 115.700 0.025 0.000 2.411 161 S HA 0.233 4.707 4.470 0.006 0.000 0.294 161 S C 0.987 175.597 174.600 0.017 0.000 1.115 161 S CA -0.506 57.712 58.200 0.030 0.000 1.071 161 S CB 0.611 63.835 63.200 0.039 0.000 0.967 161 S HN 0.053 nan 8.310 nan 0.000 0.488 162 K N 3.624 124.026 120.400 0.004 0.000 2.367 162 K HA 0.194 4.517 4.320 0.006 0.000 0.198 162 K C 2.233 178.850 176.600 0.028 0.000 1.132 162 K CA 0.794 57.081 56.287 -0.000 0.000 0.941 162 K CB -0.447 32.035 32.500 -0.031 0.000 1.052 162 K HN 0.593 nan 8.250 nan 0.000 0.507 163 A N 1.981 124.811 122.820 0.018 0.000 1.859 163 A HA 0.003 4.326 4.320 0.006 0.000 0.217 163 A C 1.261 178.973 177.584 0.214 0.000 1.198 163 A CA 2.215 54.320 52.037 0.113 0.000 0.629 163 A CB -1.125 17.889 19.000 0.023 0.000 0.830 163 A HN 0.462 nan 8.150 nan 0.000 0.446 164 G N -3.124 105.748 108.800 0.120 0.000 2.741 164 G HA2 0.180 4.144 3.960 0.006 0.000 0.222 164 G HA3 0.180 4.144 3.960 0.006 0.000 0.222 164 G C 0.916 175.842 174.900 0.043 0.000 1.364 164 G CA 0.828 45.970 45.100 0.070 0.000 0.866 164 G HN 1.595 nan 8.290 nan 0.000 0.555 165 A N -1.436 121.283 122.820 -0.167 0.000 2.015 165 A HA 0.135 4.458 4.320 0.006 0.000 0.219 165 A C 2.050 179.493 177.584 -0.236 0.000 1.163 165 A CA 2.479 54.174 52.037 -0.570 0.000 0.646 165 A CB -0.438 17.880 19.000 -1.137 0.000 0.806 165 A HN 1.597 nan 8.150 nan 0.000 0.448 166 Y N -1.084 119.082 120.300 -0.223 0.000 2.224 166 Y HA -0.195 4.359 4.550 0.006 0.000 0.289 166 Y C 1.249 177.026 175.900 -0.205 0.000 1.146 166 Y CA 1.745 59.703 58.100 -0.237 0.000 1.182 166 Y CB -0.139 38.142 38.460 -0.300 0.000 0.983 166 Y HN 0.380 nan 8.280 nan 0.000 0.524 167 Y N -0.171 120.230 120.300 0.169 0.000 2.571 167 Y HA 0.355 4.908 4.550 0.005 0.000 0.275 167 Y C 1.421 177.301 175.900 -0.034 0.000 1.179 167 Y CA -0.156 57.902 58.100 -0.069 0.000 1.242 167 Y CB 0.421 38.780 38.460 -0.168 0.000 1.126 167 Y HN 0.157 nan 8.280 nan 0.000 0.524 168 G N 0.401 109.395 108.800 0.324 0.000 2.212 168 G HA2 -0.104 3.859 3.960 0.006 0.000 0.255 168 G HA3 -0.104 3.859 3.960 0.006 0.000 0.255 168 G C 0.242 175.429 174.900 0.478 0.000 1.062 168 G CA 0.039 45.468 45.100 0.547 0.000 0.815 168 G HN 0.630 nan 8.290 nan 0.000 0.497 169 A N -1.113 121.917 122.820 0.349 0.000 2.252 169 A HA 0.968 5.292 4.320 0.006 0.000 0.305 169 A C 1.802 179.546 177.584 0.266 0.000 1.097 169 A CA 0.832 53.023 52.037 0.255 0.000 0.849 169 A CB 0.811 19.907 19.000 0.159 0.000 1.142 169 A HN 2.292 nan 8.150 nan 0.000 0.499 170 G N -1.999 106.920 108.800 0.199 0.000 2.141 170 G HA2 -0.222 3.741 3.960 0.006 0.000 0.242 170 G HA3 -0.222 3.741 3.960 0.006 0.000 0.242 170 G C 0.032 174.965 174.900 0.055 0.000 0.982 170 G CA 0.414 45.593 45.100 0.132 0.000 0.662 170 G HN 1.485 nan 8.290 nan 0.000 0.527 171 Y N 1.420 121.711 120.300 -0.015 0.000 2.578 171 Y HA 0.387 4.943 4.550 0.010 0.000 0.339 171 Y C 1.029 176.937 175.900 0.013 0.000 1.231 171 Y CA 0.102 58.163 58.100 -0.066 0.000 1.461 171 Y CB 0.421 38.941 38.460 0.099 0.000 1.323 171 Y HN 0.934 nan 8.280 nan 0.000 0.590 172 c N 3.746 121.801 118.600 -0.909 0.000 3.311 172 c HA 0.870 5.443 4.570 0.006 0.000 0.325 172 c C -1.398 172.205 174.090 -0.812 0.000 1.352 172 c CA -0.557 55.415 56.329 -0.596 0.000 1.308 172 c CB 1.302 43.653 42.510 -0.266 0.000 1.619 172 c HN 0.975 nan 8.230 nan 0.000 0.469 173 D N -0.575 119.588 120.400 -0.395 0.000 2.779 173 D HA 0.556 5.200 4.640 0.006 0.000 0.331 173 D C 0.232 176.414 176.300 -0.197 0.000 1.331 173 D CA -0.021 53.827 54.000 -0.254 0.000 0.866 173 D CB 0.949 41.686 40.800 -0.105 0.000 1.409 173 D HN 1.088 nan 8.370 nan 0.000 0.486 174 A N -0.863 121.827 122.820 -0.217 0.000 2.235 174 A HA -0.018 4.305 4.320 0.006 0.000 0.208 174 A C 1.171 178.616 177.584 -0.233 0.000 1.172 174 A CA 0.686 52.605 52.037 -0.197 0.000 0.786 174 A CB -0.503 18.364 19.000 -0.222 0.000 0.804 174 A HN 0.345 nan 8.150 nan 0.000 0.479 175 Q N -1.732 117.855 119.800 -0.355 0.000 2.403 175 Q HA 0.073 4.416 4.340 0.006 0.000 0.203 175 Q C 0.657 176.350 176.000 -0.512 0.000 0.932 175 Q CA 0.389 55.867 55.803 -0.542 0.000 0.945 175 Q CB -0.761 27.327 28.738 -1.083 0.000 1.045 175 Q HN 0.644 nan 8.270 nan 0.000 0.511 176 c N 1.976 120.393 118.600 -0.306 0.000 4.114 176 c HA -0.201 4.373 4.570 0.006 0.000 0.300 176 c C 0.129 174.128 174.090 -0.151 0.000 1.423 176 c CA -0.365 55.863 56.329 -0.168 0.000 2.034 176 c CB -3.167 39.285 42.510 -0.097 0.000 1.299 176 c HN 0.300 nan 8.230 nan 0.000 0.727 177 Y N -0.828 119.471 120.300 -0.003 0.000 2.457 177 Y HA 0.344 4.901 4.550 0.010 0.000 0.341 177 Y C 0.853 176.635 175.900 -0.196 0.000 1.240 177 Y CA -0.054 57.984 58.100 -0.105 0.000 1.437 177 Y CB 0.331 38.778 38.460 -0.021 0.000 1.328 177 Y HN 0.164 nan 8.280 nan 0.000 0.588 178 V N 3.538 123.368 119.914 -0.141 0.000 2.405 178 V HA 0.228 4.352 4.120 0.006 0.000 0.264 178 V C 0.177 176.082 176.094 -0.316 0.000 1.048 178 V CA -0.470 61.712 62.300 -0.197 0.000 0.966 178 V CB 0.023 31.724 31.823 -0.202 0.000 1.015 178 V HN 0.896 nan 8.190 nan 0.000 0.477 179 T N 3.755 118.214 114.554 -0.157 0.000 2.918 179 T HA 0.480 4.834 4.350 0.006 0.000 0.286 179 T C -1.701 172.949 174.700 -0.083 0.000 1.026 179 T CA -2.183 59.859 62.100 -0.095 0.000 1.031 179 T CB 2.176 71.103 68.868 0.099 0.000 1.046 179 T HN 0.370 nan 8.240 nan 0.000 0.479 180 P HA 0.032 nan 4.420 nan 0.000 0.218 180 P C -0.233 176.726 177.300 -0.568 0.000 1.148 180 P CA 0.847 63.773 63.100 -0.289 0.000 0.822 180 P CB -0.063 31.503 31.700 -0.224 0.000 0.784 181 F N -0.650 119.323 119.950 0.039 0.000 2.532 181 F HA 0.551 5.079 4.527 0.003 0.000 0.321 181 F C 0.402 176.232 175.800 0.050 0.000 1.089 181 F CA -1.172 56.853 58.000 0.042 0.000 0.926 181 F CB 2.039 41.073 39.000 0.056 0.000 1.168 181 F HN -0.314 nan 8.300 nan 0.000 0.459 182 I N 3.288 123.970 120.570 0.186 0.000 2.499 182 I HA 0.342 4.516 4.170 0.006 0.000 0.288 182 I C -0.457 175.728 176.117 0.114 0.000 1.048 182 I CA -0.362 61.007 61.300 0.115 0.000 1.062 182 I CB 1.047 39.066 38.000 0.033 0.000 1.238 182 I HN 0.694 nan 8.210 nan 0.000 0.426 183 N N 5.153 123.915 118.700 0.103 0.000 2.714 183 N HA -0.200 4.544 4.740 0.006 0.000 0.250 183 N C 0.826 176.399 175.510 0.105 0.000 1.117 183 N CA 1.476 54.579 53.050 0.088 0.000 0.719 183 N CB -1.049 37.469 38.487 0.052 0.000 1.081 183 N HN 1.214 nan 8.380 nan 0.000 0.557 184 G N -2.255 106.628 108.800 0.140 0.000 2.148 184 G HA2 -0.262 3.701 3.960 0.006 0.000 0.254 184 G HA3 -0.262 3.701 3.960 0.006 0.000 0.254 184 G C 0.105 175.096 174.900 0.151 0.000 0.981 184 G CA 0.948 46.113 45.100 0.109 0.000 0.670 184 G HN 1.280 nan 8.290 nan 0.000 0.528 185 V N -2.487 117.557 119.914 0.217 0.000 2.914 185 V HA 0.957 5.080 4.120 0.006 0.000 0.314 185 V C 0.840 177.100 176.094 0.276 0.000 1.084 185 V CA -0.509 61.925 62.300 0.224 0.000 0.963 185 V CB 1.600 33.485 31.823 0.103 0.000 1.025 185 V HN 1.418 nan 8.190 nan 0.000 0.432 186 G N 0.957 109.870 108.800 0.189 0.000 2.272 186 G HA2 0.050 4.013 3.960 0.006 0.000 0.247 186 G HA3 0.050 4.013 3.960 0.006 0.000 0.247 186 G C 0.224 175.033 174.900 -0.152 0.000 1.272 186 G CA 0.083 45.084 45.100 -0.165 0.000 0.921 186 G HN 1.088 nan 8.290 nan 0.000 0.495 187 N N 2.893 121.450 118.700 -0.239 0.000 3.254 187 N HA 0.011 4.755 4.740 0.006 0.000 0.308 187 N C 1.663 177.090 175.510 -0.139 0.000 1.281 187 N CA -0.912 52.050 53.050 -0.147 0.000 1.212 187 N CB -0.051 38.350 38.487 -0.144 0.000 1.478 187 N HN 0.367 nan 8.380 nan 0.000 0.548 188 I N 0.949 121.451 120.570 -0.115 0.000 2.185 188 I HA -0.327 3.847 4.170 0.006 0.000 0.246 188 I C 1.769 177.839 176.117 -0.078 0.000 1.088 188 I CA 1.636 62.881 61.300 -0.092 0.000 1.347 188 I CB -0.794 37.167 38.000 -0.066 0.000 1.041 188 I HN 0.447 nan 8.210 nan 0.000 0.415 189 K N 0.515 120.872 120.400 -0.072 0.000 2.432 189 K HA 0.140 4.464 4.320 0.006 0.000 0.196 189 K C 1.221 177.779 176.600 -0.070 0.000 1.038 189 K CA 0.676 56.925 56.287 -0.065 0.000 0.986 189 K CB -0.138 32.324 32.500 -0.063 0.000 0.782 189 K HN 0.484 nan 8.250 nan 0.000 0.485 190 G N 2.597 111.347 108.800 -0.084 0.000 2.246 190 G HA2 -0.297 3.666 3.960 0.006 0.000 0.273 190 G HA3 -0.297 3.666 3.960 0.006 0.000 0.273 190 G C -0.407 174.446 174.900 -0.078 0.000 1.055 190 G CA 0.015 45.063 45.100 -0.087 0.000 0.851 190 G HN 0.350 nan 8.290 nan 0.000 0.500 191 Q N -0.472 119.282 119.800 -0.077 0.000 2.417 191 Q HA 0.491 4.835 4.340 0.006 0.000 0.241 191 Q C 1.149 177.113 176.000 -0.061 0.000 1.008 191 Q CA 0.152 55.912 55.803 -0.071 0.000 0.901 191 Q CB 0.798 29.480 28.738 -0.093 0.000 1.259 191 Q HN 0.497 nan 8.270 nan 0.000 0.489 192 G N -0.056 108.718 108.800 -0.042 0.000 2.476 192 G HA2 0.388 4.352 3.960 0.006 0.000 0.269 192 G HA3 0.388 4.352 3.960 0.006 0.000 0.269 192 G C -0.740 174.148 174.900 -0.020 0.000 1.195 192 G CA -0.519 44.562 45.100 -0.032 0.000 0.843 192 G HN 0.384 nan 8.290 nan 0.000 0.545 193 V N 1.070 120.980 119.914 -0.007 0.000 2.275 193 V HA 0.229 4.353 4.120 0.006 0.000 0.272 193 V C -0.081 175.996 176.094 -0.029 0.000 1.028 193 V CA -0.812 61.486 62.300 -0.004 0.000 0.810 193 V CB 0.067 31.908 31.823 0.029 0.000 1.043 193 V HN 0.801 nan 8.190 nan 0.000 0.453 194 c N 3.982 122.576 118.600 -0.009 0.000 2.397 194 c HA 0.935 5.509 4.570 0.006 0.000 0.343 194 c C 0.445 174.514 174.090 -0.035 0.000 1.188 194 c CA -0.877 55.437 56.329 -0.027 0.000 1.992 194 c CB 0.453 42.982 42.510 0.032 0.000 2.358 194 c HN 1.085 nan 8.230 nan 0.000 0.518 195 c N 1.326 119.879 118.600 -0.078 0.000 3.275 195 c HA 0.440 5.014 4.570 0.006 0.000 0.345 195 c C -0.893 173.152 174.090 -0.076 0.000 1.257 195 c CA -0.905 55.381 56.329 -0.072 0.000 1.203 195 c CB 0.138 42.590 42.510 -0.096 0.000 1.492 195 c HN 0.889 nan 8.230 nan 0.000 0.484 196 N N 1.711 120.378 118.700 -0.055 0.000 2.345 196 N HA 0.186 4.930 4.740 0.006 0.000 0.243 196 N C -0.345 175.149 175.510 -0.026 0.000 1.246 196 N CA 1.146 54.177 53.050 -0.031 0.000 0.863 196 N CB 0.501 38.967 38.487 -0.035 0.000 1.096 196 N HN 0.865 nan 8.380 nan 0.000 0.446 197 E N 1.613 121.829 120.200 0.027 0.000 2.321 197 E HA 0.277 4.631 4.350 0.006 0.000 0.278 197 E C -1.765 174.916 176.600 0.135 0.000 0.902 197 E CA -0.681 55.748 56.400 0.047 0.000 0.758 197 E CB 1.304 30.975 29.700 -0.048 0.000 1.213 197 E HN 0.272 nan 8.360 nan 0.000 0.426 198 L N 4.451 125.753 121.223 0.132 0.000 2.318 198 L HA 0.436 4.779 4.340 0.006 0.000 0.277 198 L C -1.473 175.530 176.870 0.221 0.000 1.008 198 L CA -0.401 54.529 54.840 0.150 0.000 0.846 198 L CB 1.228 43.294 42.059 0.013 0.000 1.220 198 L HN 0.398 nan 8.230 nan 0.000 0.423 199 D N 6.228 126.798 120.400 0.283 0.000 2.393 199 D HA 0.221 4.865 4.640 0.006 0.000 0.232 199 D C 1.408 177.904 176.300 0.327 0.000 1.192 199 D CA 0.164 54.350 54.000 0.310 0.000 0.882 199 D CB 1.329 42.318 40.800 0.314 0.000 1.038 199 D HN 0.558 nan 8.370 nan 0.000 0.499 200 I N 0.513 121.286 120.570 0.339 0.000 2.353 200 I HA -0.035 4.138 4.170 0.006 0.000 0.248 200 I C 0.820 177.294 176.117 0.595 0.000 1.119 200 I CA 0.734 62.275 61.300 0.402 0.000 1.417 200 I CB 0.426 38.611 38.000 0.308 0.000 1.078 200 I HN 0.321 nan 8.210 nan 0.000 0.421 201 W N 2.262 123.776 121.300 0.357 0.000 3.036 201 W HA 0.367 5.030 4.660 0.005 0.000 0.337 201 W C -1.427 175.346 176.519 0.423 0.000 1.055 201 W CA -0.474 57.136 57.345 0.442 0.000 1.248 201 W CB 1.566 31.387 29.460 0.602 0.000 1.335 201 W HN -0.093 nan 8.180 nan 0.000 0.446 202 E N 4.163 124.429 120.200 0.110 0.000 2.255 202 E HA 0.643 4.996 4.350 0.006 0.000 0.256 202 E C -0.768 175.731 176.600 -0.169 0.000 0.887 202 E CA -0.304 56.181 56.400 0.142 0.000 0.782 202 E CB 1.981 31.919 29.700 0.396 0.000 1.214 202 E HN 0.434 nan 8.360 nan 0.000 0.417 203 A N 3.251 125.940 122.820 -0.218 0.000 2.586 203 A HA 0.685 5.008 4.320 0.006 0.000 0.290 203 A C -1.353 176.190 177.584 -0.068 0.000 1.086 203 A CA -0.888 50.976 52.037 -0.287 0.000 0.665 203 A CB 1.551 20.135 19.000 -0.693 0.000 1.279 203 A HN 0.669 nan 8.150 nan 0.000 0.423 204 N N -1.640 117.058 118.700 -0.002 0.000 3.278 204 N HA 0.441 5.184 4.740 0.006 0.000 0.307 204 N C 0.452 176.065 175.510 0.171 0.000 1.551 204 N CA 0.091 53.178 53.050 0.062 0.000 0.794 204 N CB 0.522 38.988 38.487 -0.035 0.000 1.770 204 N HN 0.772 nan 8.380 nan 0.000 0.612 205 S N -1.770 113.992 115.700 0.104 0.000 2.603 205 S HA 0.074 4.548 4.470 0.006 0.000 0.229 205 S C 0.846 175.402 174.600 -0.074 0.000 0.972 205 S CA 0.128 58.356 58.200 0.046 0.000 0.935 205 S CB -0.322 62.866 63.200 -0.020 0.000 0.769 205 S HN 0.448 nan 8.310 nan 0.000 0.536 206 R N 1.263 121.764 120.500 0.001 0.000 2.195 206 R HA 0.561 4.905 4.340 0.006 0.000 0.197 206 R C 0.631 176.972 176.300 0.068 0.000 0.990 206 R CA 0.784 56.851 56.100 -0.055 0.000 1.048 206 R CB -0.594 29.671 30.300 -0.059 0.000 0.997 206 R HN 0.487 nan 8.270 nan 0.000 0.502 207 A N 0.349 123.273 122.820 0.173 0.000 2.594 207 A HA 0.668 4.991 4.320 0.006 0.000 0.295 207 A C -0.991 176.568 177.584 -0.043 0.000 1.071 207 A CA -0.512 51.608 52.037 0.139 0.000 0.685 207 A CB 1.516 20.522 19.000 0.011 0.000 1.285 207 A HN 0.086 nan 8.150 nan 0.000 0.405 208 T N -0.391 114.009 114.554 -0.256 0.000 2.907 208 T HA 0.749 5.102 4.350 0.006 0.000 0.292 208 T C -0.773 173.889 174.700 -0.063 0.000 1.043 208 T CA -0.435 61.396 62.100 -0.449 0.000 1.003 208 T CB 1.511 69.872 68.868 -0.846 0.000 1.084 208 T HN 0.944 nan 8.240 nan 0.000 0.483 209 H N -0.120 118.869 119.070 -0.134 0.000 2.894 209 H HA 0.709 5.269 4.556 0.007 0.000 0.367 209 H C -1.578 173.848 175.328 0.163 0.000 1.144 209 H CA -0.858 55.248 56.048 0.096 0.000 1.180 209 H CB 1.124 31.015 29.762 0.215 0.000 1.758 209 H HN 0.648 nan 8.280 nan 0.000 0.541 210 I N 3.171 123.689 120.570 -0.087 0.000 2.509 210 I HA 0.714 4.887 4.170 0.006 0.000 0.293 210 I C -0.914 175.120 176.117 -0.137 0.000 1.020 210 I CA -0.848 60.473 61.300 0.035 0.000 1.088 210 I CB 2.029 40.089 38.000 0.100 0.000 1.267 210 I HN 0.740 nan 8.210 nan 0.000 0.430 211 A N 6.837 129.697 122.820 0.066 0.000 2.500 211 A HA 0.642 4.966 4.320 0.006 0.000 0.288 211 A C -3.001 174.661 177.584 0.130 0.000 1.045 211 A CA -1.130 50.914 52.037 0.012 0.000 0.830 211 A CB 1.107 20.105 19.000 -0.003 0.000 1.337 211 A HN 0.324 nan 8.150 nan 0.000 0.400 212 P HA 0.344 nan 4.420 nan 0.000 0.276 212 P C -0.974 176.422 177.300 0.159 0.000 1.230 212 P CA 0.385 63.606 63.100 0.201 0.000 0.776 212 P CB 0.322 32.186 31.700 0.275 0.000 0.888 213 H N 3.404 122.570 119.070 0.161 0.000 2.953 213 H HA 0.262 4.822 4.556 0.007 0.000 0.290 213 H C -2.342 173.021 175.328 0.059 0.000 1.113 213 H CA -1.943 54.180 56.048 0.125 0.000 1.454 213 H CB 1.644 31.438 29.762 0.053 0.000 1.525 213 H HN 0.329 nan 8.280 nan 0.000 0.505 214 P HA 0.150 nan 4.420 nan 0.000 0.274 214 P C -0.171 177.122 177.300 -0.011 0.000 1.231 214 P CA -0.266 62.833 63.100 -0.001 0.000 0.790 214 P CB 1.226 32.842 31.700 -0.140 0.000 0.951 215 c N 0.869 119.442 118.600 -0.044 0.000 2.802 215 c HA 0.335 4.909 4.570 0.006 0.000 0.307 215 c C 1.996 176.030 174.090 -0.093 0.000 1.222 215 c CA -0.057 56.233 56.329 -0.067 0.000 1.580 215 c CB 1.449 43.919 42.510 -0.068 0.000 2.119 215 c HN 0.675 nan 8.230 nan 0.000 0.479 216 S N 0.461 116.092 115.700 -0.116 0.000 2.496 216 S HA 0.036 4.510 4.470 0.006 0.000 0.224 216 S C 0.380 174.889 174.600 -0.151 0.000 0.996 216 S CA 0.677 58.802 58.200 -0.125 0.000 0.927 216 S CB -0.099 63.025 63.200 -0.127 0.000 0.774 216 S HN 0.714 nan 8.310 nan 0.000 0.524 217 K N 3.141 123.423 120.400 -0.197 0.000 2.185 217 K HA 0.501 4.824 4.320 0.006 0.000 0.269 217 K C -3.002 173.541 176.600 -0.095 0.000 0.987 217 K CA -2.526 53.635 56.287 -0.209 0.000 0.865 217 K CB 1.011 33.253 32.500 -0.429 0.000 1.090 217 K HN 0.178 nan 8.250 nan 0.000 0.450 218 P HA 0.234 nan 4.420 nan 0.000 0.284 218 P C 0.451 177.755 177.300 0.007 0.000 1.253 218 P CA 0.195 63.282 63.100 -0.022 0.000 0.800 218 P CB 0.970 32.661 31.700 -0.015 0.000 0.961 219 G N 2.101 110.899 108.800 -0.004 0.000 2.593 219 G HA2 -0.242 3.722 3.960 0.006 0.000 0.237 219 G HA3 -0.242 3.722 3.960 0.006 0.000 0.237 219 G C -1.085 173.824 174.900 0.015 0.000 1.312 219 G CA -0.311 44.791 45.100 0.003 0.000 0.896 219 G HN 0.723 nan 8.290 nan 0.000 0.574 220 L N 0.445 121.680 121.223 0.020 0.000 2.265 220 L HA 0.720 5.064 4.340 0.006 0.000 0.288 220 L C -0.450 176.469 176.870 0.082 0.000 1.058 220 L CA -0.967 53.885 54.840 0.019 0.000 0.809 220 L CB 0.721 42.773 42.059 -0.011 0.000 1.179 220 L HN 0.729 nan 8.230 nan 0.000 0.429 221 Y N 3.955 124.227 120.300 -0.046 0.000 2.391 221 Y HA 0.607 5.161 4.550 0.006 0.000 0.341 221 Y C 0.188 176.066 175.900 -0.037 0.000 0.965 221 Y CA -0.861 57.217 58.100 -0.037 0.000 1.067 221 Y CB 1.911 40.348 38.460 -0.039 0.000 1.199 221 Y HN 0.559 nan 8.280 nan 0.000 0.450 222 G N 4.859 113.390 108.800 -0.448 0.000 2.338 222 G HA2 0.420 4.384 3.960 0.006 0.000 0.295 222 G HA3 0.420 4.384 3.960 0.006 0.000 0.295 222 G C -0.331 174.391 174.900 -0.297 0.000 1.132 222 G CA -0.392 44.547 45.100 -0.268 0.000 0.922 222 G HN 1.002 nan 8.290 nan 0.000 0.427 223 c N 2.055 120.648 118.600 -0.011 0.000 2.443 223 c HA 0.939 5.513 4.570 0.006 0.000 0.369 223 c C 0.625 174.725 174.090 0.018 0.000 1.241 223 c CA -0.698 55.697 56.329 0.110 0.000 2.413 223 c CB 0.808 43.410 42.510 0.153 0.000 2.451 223 c HN 0.751 nan 8.230 nan 0.000 0.595 224 T N 0.505 115.082 114.554 0.039 0.000 2.907 224 T HA 0.753 5.107 4.350 0.006 0.000 0.292 224 T C 0.755 175.466 174.700 0.019 0.000 1.043 224 T CA 0.447 62.553 62.100 0.010 0.000 1.003 224 T CB 1.008 69.875 68.868 -0.001 0.000 1.084 224 T HN 2.314 nan 8.240 nan 0.000 0.483 225 G N 2.142 110.945 108.800 0.004 0.000 2.634 225 G HA2 -0.328 3.636 3.960 0.006 0.000 0.309 225 G HA3 -0.328 3.636 3.960 0.006 0.000 0.309 225 G C 0.468 175.373 174.900 0.007 0.000 1.265 225 G CA 0.778 45.881 45.100 0.004 0.000 0.998 225 G HN 0.760 nan 8.290 nan 0.000 0.551 226 D N 1.045 121.450 120.400 0.007 0.000 2.348 226 D HA 0.046 4.690 4.640 0.006 0.000 0.216 226 D C 2.254 178.556 176.300 0.004 0.000 0.970 226 D CA 1.115 55.117 54.000 0.004 0.000 0.889 226 D CB -0.186 40.614 40.800 0.001 0.000 0.912 226 D HN 0.698 nan 8.370 nan 0.000 0.524 227 E N -0.165 120.045 120.200 0.016 0.000 2.118 227 E HA -0.147 4.206 4.350 0.006 0.000 0.195 227 E C 1.734 178.342 176.600 0.014 0.000 0.992 227 E CA 0.858 57.271 56.400 0.022 0.000 0.804 227 E CB 0.049 29.798 29.700 0.083 0.000 0.741 227 E HN 0.301 nan 8.360 nan 0.000 0.458 228 c N 0.421 119.030 118.600 0.015 0.000 2.500 228 c HA 0.146 4.719 4.570 0.006 0.000 0.273 228 c C 1.456 175.535 174.090 -0.018 0.000 1.428 228 c CA -0.222 56.105 56.329 -0.004 0.000 1.766 228 c CB -1.179 41.327 42.510 -0.007 0.000 1.817 228 c HN 0.322 nan 8.230 nan 0.000 0.543 229 G N -0.129 108.665 108.800 -0.010 0.000 2.537 229 G HA2 0.363 4.327 3.960 0.006 0.000 0.297 229 G HA3 0.363 4.327 3.960 0.006 0.000 0.297 229 G C 0.867 175.759 174.900 -0.013 0.000 1.310 229 G CA -0.084 45.010 45.100 -0.009 0.000 1.027 229 G HN 0.223 nan 8.290 nan 0.000 0.505 230 S N -0.730 114.966 115.700 -0.007 0.000 2.440 230 S HA -0.105 4.369 4.470 0.006 0.000 0.240 230 S C 2.087 176.684 174.600 -0.007 0.000 1.014 230 S CA 1.508 59.705 58.200 -0.005 0.000 0.980 230 S CB -0.078 63.122 63.200 -0.000 0.000 0.775 230 S HN 0.404 nan 8.310 nan 0.000 0.499 231 S N 0.328 116.023 115.700 -0.009 0.000 2.568 231 S HA 0.343 4.817 4.470 0.006 0.000 0.232 231 S C 0.999 175.588 174.600 -0.018 0.000 0.975 231 S CA -0.217 57.976 58.200 -0.012 0.000 0.949 231 S CB 0.660 63.855 63.200 -0.009 0.000 0.829 231 S HN 0.550 nan 8.310 nan 0.000 0.479 232 G N 2.027 110.814 108.800 -0.021 0.000 2.666 232 G HA2 0.338 4.302 3.960 0.006 0.000 0.207 232 G HA3 0.338 4.302 3.960 0.006 0.000 0.207 232 G C 0.928 175.799 174.900 -0.048 0.000 1.481 232 G CA -0.395 44.687 45.100 -0.029 0.000 1.071 232 G HN 0.413 nan 8.290 nan 0.000 0.572 233 I N -2.633 117.897 120.570 -0.066 0.000 3.251 233 I HA 0.321 4.494 4.170 0.006 0.000 0.277 233 I C 0.065 176.132 176.117 -0.084 0.000 1.268 233 I CA -0.117 61.119 61.300 -0.107 0.000 1.449 233 I CB -0.364 37.521 38.000 -0.193 0.000 1.083 233 I HN -0.019 nan 8.210 nan 0.000 0.464 234 c N 1.085 119.653 118.600 -0.053 0.000 2.712 234 c HA 0.385 4.958 4.570 0.006 0.000 0.308 234 c C -0.241 173.850 174.090 0.001 0.000 1.201 234 c CA -0.621 55.689 56.329 -0.032 0.000 1.554 234 c CB 1.598 44.082 42.510 -0.044 0.000 2.117 234 c HN 0.333 nan 8.230 nan 0.000 0.480 235 D N 1.653 122.081 120.400 0.047 0.000 2.402 235 D HA 0.137 4.781 4.640 0.006 0.000 0.235 235 D C 1.076 177.484 176.300 0.179 0.000 1.226 235 D CA 0.300 54.356 54.000 0.094 0.000 0.918 235 D CB 0.516 41.395 40.800 0.131 0.000 1.043 235 D HN 0.444 nan 8.370 nan 0.000 0.506 236 K N 2.242 122.700 120.400 0.097 0.000 2.032 236 K HA -0.168 4.155 4.320 0.006 0.000 0.209 236 K C 1.751 178.457 176.600 0.176 0.000 1.048 236 K CA 1.497 57.835 56.287 0.085 0.000 0.927 236 K CB -0.006 32.491 32.500 -0.004 0.000 0.712 236 K HN 0.423 nan 8.250 nan 0.000 0.441 237 A N 1.061 123.927 122.820 0.076 0.000 1.968 237 A HA 0.147 4.470 4.320 0.006 0.000 0.217 237 A C 1.073 178.568 177.584 -0.148 0.000 1.169 237 A CA 1.105 53.139 52.037 -0.005 0.000 0.638 237 A CB -0.691 18.291 19.000 -0.028 0.000 0.812 237 A HN 0.453 nan 8.150 nan 0.000 0.446 238 G N -1.998 106.636 108.800 -0.277 0.000 2.860 238 G HA2 -0.145 3.818 3.960 0.006 0.000 0.553 238 G HA3 -0.145 3.818 3.960 0.006 0.000 0.553 238 G C 0.014 174.725 174.900 -0.315 0.000 1.439 238 G CA -0.219 44.517 45.100 -0.607 0.000 0.879 238 G HN 1.498 nan 8.290 nan 0.000 0.545 239 c N 2.231 120.579 118.600 -0.419 0.000 2.223 239 c HA 0.781 5.355 4.570 0.006 0.000 0.324 239 c C 1.195 175.150 174.090 -0.225 0.000 1.196 239 c CA 0.620 56.666 56.329 -0.471 0.000 1.628 239 c CB -0.879 40.979 42.510 -1.086 0.000 2.229 239 c HN 1.656 nan 8.230 nan 0.000 0.486 240 G N 5.312 114.047 108.800 -0.108 0.000 2.425 240 G HA2 0.527 4.491 3.960 0.006 0.000 0.302 240 G HA3 0.527 4.491 3.960 0.006 0.000 0.302 240 G C -1.220 173.725 174.900 0.074 0.000 1.159 240 G CA -0.285 44.745 45.100 -0.117 0.000 0.865 240 G HN 0.865 nan 8.290 nan 0.000 0.515 241 W N 3.172 124.317 121.300 -0.258 0.000 2.587 241 W HA 0.468 5.131 4.660 0.005 0.000 0.324 241 W C -1.466 174.954 176.519 -0.165 0.000 1.008 241 W CA -0.935 56.302 57.345 -0.180 0.000 1.265 241 W CB 1.844 31.150 29.460 -0.257 0.000 1.328 241 W HN 0.479 nan 8.180 nan 0.000 0.432 242 N N 3.680 122.248 118.700 -0.221 0.000 2.533 242 N HA 0.113 4.857 4.740 0.006 0.000 0.289 242 N C 0.468 175.855 175.510 -0.204 0.000 1.103 242 N CA -0.154 52.887 53.050 -0.015 0.000 0.877 242 N CB 0.562 39.141 38.487 0.153 0.000 1.419 242 N HN 0.474 nan 8.380 nan 0.000 0.517 243 H N 1.896 120.881 119.070 -0.142 0.000 2.362 243 H HA -0.129 4.431 4.556 0.006 0.000 0.294 243 H C 1.186 176.459 175.328 -0.091 0.000 1.113 243 H CA 2.299 58.257 56.048 -0.150 0.000 1.253 243 H CB 0.343 30.113 29.762 0.014 0.000 1.363 243 H HN 0.572 nan 8.280 nan 0.000 0.494 244 N N 0.598 119.365 118.700 0.112 0.000 2.104 244 N HA -0.135 4.609 4.740 0.006 0.000 0.190 244 N C 1.762 177.268 175.510 -0.007 0.000 1.024 244 N CA 1.129 54.222 53.050 0.072 0.000 0.853 244 N CB -0.249 38.288 38.487 0.084 0.000 1.008 244 N HN 0.422 nan 8.380 nan 0.000 0.424 245 R N 0.710 121.178 120.500 -0.055 0.000 2.189 245 R HA 0.008 4.352 4.340 0.006 0.000 0.223 245 R C 1.413 177.622 176.300 -0.152 0.000 1.092 245 R CA 0.751 56.799 56.100 -0.086 0.000 0.989 245 R CB -0.243 30.010 30.300 -0.078 0.000 0.876 245 R HN 0.408 nan 8.270 nan 0.000 0.457 246 I N -2.591 117.837 120.570 -0.236 0.000 3.889 246 I HA 0.305 4.479 4.170 0.006 0.000 0.332 246 I C -0.290 175.748 176.117 -0.133 0.000 1.493 246 I CA -0.552 60.600 61.300 -0.245 0.000 1.158 246 I CB 0.141 37.867 38.000 -0.458 0.000 1.117 246 I HN -0.068 nan 8.210 nan 0.000 0.411 247 N N 1.217 119.877 118.700 -0.067 0.000 2.771 247 N HA -0.149 4.594 4.740 0.006 0.000 0.249 247 N C -1.031 174.499 175.510 0.033 0.000 1.069 247 N CA 0.786 53.830 53.050 -0.009 0.000 0.688 247 N CB -1.016 37.461 38.487 -0.016 0.000 0.928 247 N HN 0.330 nan 8.380 nan 0.000 0.551 248 V N 1.166 121.128 119.914 0.080 0.000 2.384 248 V HA 0.223 4.346 4.120 0.006 0.000 0.257 248 V C 1.433 177.658 176.094 0.219 0.000 0.969 248 V CA 0.067 62.466 62.300 0.164 0.000 0.910 248 V CB 0.662 32.633 31.823 0.247 0.000 1.150 248 V HN 0.520 nan 8.190 nan 0.000 0.481 249 T N -2.364 112.290 114.554 0.166 0.000 3.113 249 T HA -0.054 4.299 4.350 0.006 0.000 0.256 249 T C 0.892 175.743 174.700 0.253 0.000 1.131 249 T CA 0.940 63.154 62.100 0.189 0.000 1.074 249 T CB -0.173 68.772 68.868 0.128 0.000 0.944 249 T HN 0.627 nan 8.240 nan 0.000 0.516 250 D N -0.391 120.130 120.400 0.201 0.000 2.463 250 D HA 0.116 4.760 4.640 0.006 0.000 0.224 250 D C 1.022 177.476 176.300 0.258 0.000 1.174 250 D CA -0.801 53.285 54.000 0.142 0.000 0.829 250 D CB -0.639 40.121 40.800 -0.067 0.000 0.993 250 D HN 0.371 nan 8.370 nan 0.000 0.497 251 F N 0.821 120.864 119.950 0.155 0.000 2.149 251 F HA 0.140 4.670 4.527 0.006 0.000 0.294 251 F C -0.049 175.778 175.800 0.045 0.000 1.095 251 F CA 0.446 58.449 58.000 0.005 0.000 1.276 251 F CB 0.203 39.035 39.000 -0.280 0.000 1.023 251 F HN -0.036 nan 8.300 nan 0.000 0.480 252 Y N 0.366 120.673 120.300 0.012 0.000 2.406 252 Y HA 0.582 5.135 4.550 0.005 0.000 0.340 252 Y C -0.310 175.285 175.900 -0.509 0.000 0.975 252 Y CA -0.307 57.638 58.100 -0.258 0.000 1.056 252 Y CB 1.416 39.807 38.460 -0.115 0.000 1.210 252 Y HN 0.230 nan 8.280 nan 0.000 0.448 253 G N 4.314 112.341 108.800 -1.288 0.000 2.317 253 G HA2 0.217 4.181 3.960 0.006 0.000 0.293 253 G HA3 0.217 4.181 3.960 0.006 0.000 0.293 253 G C -1.861 172.429 174.900 -1.016 0.000 1.287 253 G CA -1.434 42.748 45.100 -1.530 0.000 0.850 253 G HN 0.633 nan 8.290 nan 0.000 0.515 254 R N 0.391 120.501 120.500 -0.651 0.000 2.288 254 R HA 0.514 4.858 4.340 0.006 0.000 0.330 254 R C 0.679 176.976 176.300 -0.005 0.000 1.069 254 R CA 0.997 56.952 56.100 -0.241 0.000 0.941 254 R CB 0.390 30.605 30.300 -0.142 0.000 0.998 254 R HN 1.875 nan 8.270 nan 0.000 0.452 255 G N 2.099 110.901 108.800 0.004 0.000 2.525 255 G HA2 -0.200 3.764 3.960 0.006 0.000 0.685 255 G HA3 -0.200 3.764 3.960 0.006 0.000 0.685 255 G C 0.077 175.011 174.900 0.057 0.000 1.290 255 G CA -0.903 44.226 45.100 0.049 0.000 0.915 255 G HN 0.439 nan 8.290 nan 0.000 0.548 256 K N 0.019 120.422 120.400 0.005 0.000 2.439 256 K HA -0.076 4.247 4.320 0.006 0.000 0.197 256 K C 2.294 178.854 176.600 -0.066 0.000 1.041 256 K CA 1.787 58.057 56.287 -0.028 0.000 0.970 256 K CB -0.160 32.320 32.500 -0.033 0.000 0.773 256 K HN 0.812 nan 8.250 nan 0.000 0.479 257 Q N -0.517 119.218 119.800 -0.108 0.000 2.472 257 Q HA 0.001 4.344 4.340 0.006 0.000 0.208 257 Q C -0.130 175.619 176.000 -0.417 0.000 0.958 257 Q CA 0.661 56.308 55.803 -0.260 0.000 0.932 257 Q CB -0.275 28.249 28.738 -0.357 0.000 1.007 257 Q HN 0.207 nan 8.270 nan 0.000 0.508 258 Y N 0.466 120.681 120.300 -0.143 0.000 2.457 258 Y HA 0.288 4.843 4.550 0.007 0.000 0.333 258 Y C 1.056 176.798 175.900 -0.263 0.000 1.119 258 Y CA -1.095 56.887 58.100 -0.196 0.000 1.143 258 Y CB 1.360 39.672 38.460 -0.246 0.000 1.230 258 Y HN -0.261 nan 8.280 nan 0.000 0.469 259 K N 0.502 120.782 120.400 -0.201 0.000 2.057 259 K HA 0.020 4.343 4.320 0.006 0.000 0.206 259 K C -0.427 175.906 176.600 -0.444 0.000 1.050 259 K CA 1.016 57.085 56.287 -0.364 0.000 0.935 259 K CB 0.092 32.257 32.500 -0.559 0.000 0.715 259 K HN 0.270 nan 8.250 nan 0.000 0.439 260 V N 2.220 121.780 119.914 -0.589 0.000 2.350 260 V HA 0.070 4.194 4.120 0.006 0.000 0.285 260 V C -0.913 174.873 176.094 -0.514 0.000 1.014 260 V CA -1.060 60.878 62.300 -0.602 0.000 0.831 260 V CB 1.349 32.657 31.823 -0.857 0.000 1.000 260 V HN 0.097 nan 8.190 nan 0.000 0.433 261 D N 3.534 123.718 120.400 -0.360 0.000 2.365 261 D HA 0.117 4.761 4.640 0.006 0.000 0.237 261 D C 1.346 177.500 176.300 -0.244 0.000 1.190 261 D CA 0.090 53.934 54.000 -0.260 0.000 0.867 261 D CB 1.651 42.384 40.800 -0.111 0.000 1.050 261 D HN 0.577 nan 8.370 nan 0.000 0.491 262 S N 1.428 116.898 115.700 -0.383 0.000 2.555 262 S HA -0.141 4.333 4.470 0.006 0.000 0.230 262 S C 1.615 176.225 174.600 0.017 0.000 0.978 262 S CA 0.932 59.037 58.200 -0.158 0.000 0.934 262 S CB -0.482 62.454 63.200 -0.440 0.000 0.766 262 S HN 0.531 nan 8.310 nan 0.000 0.533 263 T N -0.860 113.675 114.554 -0.032 0.000 3.081 263 T HA 0.253 4.607 4.350 0.006 0.000 0.255 263 T C 0.705 175.432 174.700 0.046 0.000 1.113 263 T CA -0.320 61.784 62.100 0.006 0.000 1.082 263 T CB -0.127 68.731 68.868 -0.017 0.000 0.939 263 T HN 0.379 nan 8.240 nan 0.000 0.506 264 R N 0.678 121.228 120.500 0.083 0.000 2.832 264 R HA 0.529 4.872 4.340 0.006 0.000 0.271 264 R C -0.393 176.021 176.300 0.190 0.000 0.996 264 R CA -1.028 55.131 56.100 0.100 0.000 0.977 264 R CB 1.421 31.764 30.300 0.072 0.000 1.168 264 R HN 0.090 nan 8.270 nan 0.000 0.482 265 K N 1.912 122.373 120.400 0.101 0.000 2.469 265 K HA 0.067 4.391 4.320 0.006 0.000 0.274 265 K C -0.941 175.755 176.600 0.160 0.000 0.983 265 K CA 0.561 56.869 56.287 0.035 0.000 0.974 265 K CB 0.324 32.813 32.500 -0.017 0.000 0.913 265 K HN 0.466 nan 8.250 nan 0.000 0.493 266 F N -1.609 118.349 119.950 0.013 0.000 2.741 266 F HA 0.352 4.883 4.527 0.006 0.000 0.313 266 F C -1.070 174.707 175.800 -0.039 0.000 1.153 266 F CA -1.106 56.902 58.000 0.013 0.000 0.931 266 F CB 1.210 40.243 39.000 0.055 0.000 1.335 266 F HN 0.195 nan 8.300 nan 0.000 0.460 267 T N 1.837 116.462 114.554 0.118 0.000 2.829 267 T HA 0.607 4.961 4.350 0.006 0.000 0.282 267 T C -0.830 173.844 174.700 -0.043 0.000 0.990 267 T CA -0.559 61.491 62.100 -0.083 0.000 1.028 267 T CB 1.557 70.397 68.868 -0.047 0.000 0.951 267 T HN 0.556 nan 8.240 nan 0.000 0.460 268 V N 4.099 123.752 119.914 -0.435 0.000 2.328 268 V HA 0.385 4.508 4.120 0.006 0.000 0.278 268 V C 0.285 176.048 176.094 -0.552 0.000 1.021 268 V CA -0.670 61.277 62.300 -0.589 0.000 0.838 268 V CB 1.223 32.368 31.823 -1.131 0.000 0.999 268 V HN 0.944 nan 8.190 nan 0.000 0.447 269 T N 3.832 118.044 114.554 -0.569 0.000 2.770 269 T HA 0.442 4.796 4.350 0.006 0.000 0.283 269 T C 0.018 174.451 174.700 -0.444 0.000 0.988 269 T CA -0.286 61.509 62.100 -0.509 0.000 0.957 269 T CB 1.130 69.538 68.868 -0.766 0.000 0.930 269 T HN 0.620 nan 8.240 nan 0.000 0.443 270 S N 3.676 119.235 115.700 -0.234 0.000 2.454 270 S HA 0.472 4.945 4.470 0.006 0.000 0.306 270 S C -0.474 173.800 174.600 -0.543 0.000 1.100 270 S CA -0.919 57.069 58.200 -0.352 0.000 1.087 270 S CB 1.552 64.598 63.200 -0.257 0.000 1.019 270 S HN 0.624 nan 8.310 nan 0.000 0.480 271 Q N 1.654 121.071 119.800 -0.638 0.000 2.325 271 Q HA 0.421 4.765 4.340 0.006 0.000 0.270 271 Q C -1.535 174.117 176.000 -0.580 0.000 1.020 271 Q CA -0.313 55.200 55.803 -0.482 0.000 0.785 271 Q CB 1.393 29.978 28.738 -0.255 0.000 1.259 271 Q HN 0.608 nan 8.270 nan 0.000 0.452 272 F N 1.932 121.917 119.950 0.058 0.000 2.309 272 F HA 0.262 4.793 4.527 0.006 0.000 0.366 272 F C 0.036 175.860 175.800 0.040 0.000 1.104 272 F CA -0.858 57.182 58.000 0.066 0.000 1.179 272 F CB 0.517 39.558 39.000 0.069 0.000 1.437 272 F HN 0.182 nan 8.300 nan 0.000 0.528 273 V N 3.223 123.207 119.914 0.117 0.000 2.521 273 V HA 0.486 4.610 4.120 0.006 0.000 0.286 273 V C 0.540 176.680 176.094 0.077 0.000 1.034 273 V CA -0.401 61.924 62.300 0.041 0.000 1.045 273 V CB 0.557 32.349 31.823 -0.053 0.000 0.974 273 V HN 0.773 nan 8.190 nan 0.000 0.480 274 A N 4.785 127.637 122.820 0.055 0.000 2.340 274 A HA 0.776 5.100 4.320 0.006 0.000 0.331 274 A C 0.071 177.674 177.584 0.033 0.000 1.140 274 A CA -0.886 51.184 52.037 0.055 0.000 0.801 274 A CB 0.917 19.951 19.000 0.056 0.000 1.234 274 A HN 0.919 nan 8.150 nan 0.000 0.469 275 N N 0.901 119.622 118.700 0.035 0.000 2.374 275 N HA 0.209 4.952 4.740 0.006 0.000 0.284 275 N C 0.261 175.783 175.510 0.019 0.000 1.280 275 N CA -0.276 52.789 53.050 0.025 0.000 0.963 275 N CB 0.044 38.549 38.487 0.030 0.000 1.141 275 N HN 0.347 nan 8.380 nan 0.000 0.565 276 K N -0.773 119.636 120.400 0.015 0.000 2.211 276 K HA -0.033 4.291 4.320 0.006 0.000 0.203 276 K C 1.510 178.118 176.600 0.013 0.000 1.050 276 K CA 1.295 57.589 56.287 0.012 0.000 0.945 276 K CB -0.282 32.223 32.500 0.010 0.000 0.732 276 K HN 0.630 nan 8.250 nan 0.000 0.451 277 Q N -0.823 118.986 119.800 0.015 0.000 2.444 277 Q HA 0.169 4.513 4.340 0.006 0.000 0.206 277 Q C 0.694 176.704 176.000 0.017 0.000 0.948 277 Q CA 0.585 56.397 55.803 0.014 0.000 0.946 277 Q CB 0.374 29.120 28.738 0.014 0.000 1.027 277 Q HN 0.364 nan 8.270 nan 0.000 0.513 278 G N 1.290 110.103 108.800 0.021 0.000 2.157 278 G HA2 -0.188 3.775 3.960 0.006 0.000 0.248 278 G HA3 -0.188 3.775 3.960 0.006 0.000 0.248 278 G C -0.461 174.458 174.900 0.031 0.000 0.979 278 G CA 0.043 45.158 45.100 0.026 0.000 0.650 278 G HN 0.317 nan 8.290 nan 0.000 0.529 279 D N 0.009 120.428 120.400 0.032 0.000 2.304 279 D HA 0.459 5.103 4.640 0.006 0.000 0.247 279 D C 0.703 177.035 176.300 0.053 0.000 1.089 279 D CA -0.530 53.492 54.000 0.036 0.000 0.910 279 D CB 1.590 42.409 40.800 0.032 0.000 1.199 279 D HN 0.256 nan 8.370 nan 0.000 0.426 280 L N 2.280 123.540 121.223 0.062 0.000 2.410 280 L HA 0.126 4.470 4.340 0.006 0.000 0.273 280 L C 0.751 177.683 176.870 0.102 0.000 1.152 280 L CA 0.464 55.359 54.840 0.093 0.000 0.855 280 L CB 0.087 42.206 42.059 0.101 0.000 1.129 280 L HN 0.487 nan 8.230 nan 0.000 0.463 281 I N 0.228 120.866 120.570 0.114 0.000 4.124 281 I HA 0.400 4.574 4.170 0.006 0.000 0.311 281 I C -0.240 175.973 176.117 0.160 0.000 1.259 281 I CA -0.205 61.169 61.300 0.122 0.000 1.315 281 I CB 0.154 38.212 38.000 0.096 0.000 1.223 281 I HN 0.570 nan 8.210 nan 0.000 0.441 282 E N 1.989 122.284 120.200 0.159 0.000 2.383 282 E HA 0.654 5.008 4.350 0.006 0.000 0.275 282 E C -1.633 175.083 176.600 0.194 0.000 0.918 282 E CA -0.902 55.602 56.400 0.174 0.000 0.764 282 E CB 2.789 32.519 29.700 0.050 0.000 1.252 282 E HN -0.034 nan 8.360 nan 0.000 0.449 283 L N 2.382 123.686 121.223 0.134 0.000 2.298 283 L HA 0.410 4.754 4.340 0.006 0.000 0.284 283 L C -0.798 176.007 176.870 -0.108 0.000 1.013 283 L CA -0.345 54.541 54.840 0.077 0.000 0.824 283 L CB 0.611 42.749 42.059 0.132 0.000 1.221 283 L HN 0.508 nan 8.230 nan 0.000 0.418 284 H N 1.717 120.647 119.070 -0.234 0.000 2.616 284 H HA 0.902 5.462 4.556 0.006 0.000 0.353 284 H C -0.549 174.609 175.328 -0.283 0.000 1.170 284 H CA -0.963 54.947 56.048 -0.230 0.000 1.212 284 H CB 1.727 31.367 29.762 -0.203 0.000 1.653 284 H HN 0.403 nan 8.280 nan 0.000 0.537 285 R N 1.369 121.805 120.500 -0.106 0.000 2.604 285 R HA 0.350 4.694 4.340 0.006 0.000 0.270 285 R C -1.855 174.384 176.300 -0.102 0.000 1.052 285 R CA -0.651 55.325 56.100 -0.208 0.000 0.902 285 R CB 1.006 31.158 30.300 -0.246 0.000 1.233 285 R HN 1.002 nan 8.270 nan 0.000 0.455 286 H N 0.980 119.883 119.070 -0.278 0.000 2.990 286 H HA 0.476 5.036 4.556 0.007 0.000 0.336 286 H C -1.449 173.676 175.328 -0.340 0.000 1.306 286 H CA -0.659 55.303 56.048 -0.144 0.000 1.118 286 H CB 1.261 31.020 29.762 -0.004 0.000 1.856 286 H HN 0.519 nan 8.280 nan 0.000 0.538 287 Y N -0.012 120.447 120.300 0.264 0.000 2.545 287 Y HA 0.577 5.131 4.550 0.006 0.000 0.348 287 Y C -0.147 175.862 175.900 0.182 0.000 1.002 287 Y CA -0.903 57.297 58.100 0.167 0.000 1.039 287 Y CB 2.467 41.027 38.460 0.165 0.000 1.271 287 Y HN 0.471 nan 8.280 nan 0.000 0.467 288 I N 2.233 122.976 120.570 0.288 0.000 2.466 288 I HA 0.449 4.623 4.170 0.006 0.000 0.289 288 I C -1.043 175.190 176.117 0.192 0.000 1.026 288 I CA -0.554 60.865 61.300 0.198 0.000 1.078 288 I CB 2.134 40.213 38.000 0.132 0.000 1.249 288 I HN 0.533 nan 8.210 nan 0.000 0.429 289 Q N 5.074 124.955 119.800 0.135 0.000 2.295 289 Q HA 0.239 4.582 4.340 0.006 0.000 0.268 289 Q C -1.276 174.760 176.000 0.060 0.000 1.010 289 Q CA -0.515 55.356 55.803 0.112 0.000 0.856 289 Q CB 1.649 30.435 28.738 0.079 0.000 1.349 289 Q HN 0.636 nan 8.270 nan 0.000 0.412 290 D N 3.279 123.709 120.400 0.050 0.000 2.751 290 D HA -0.218 4.425 4.640 0.006 0.000 0.233 290 D C -0.562 175.754 176.300 0.026 0.000 1.149 290 D CA 1.378 55.395 54.000 0.029 0.000 0.682 290 D CB -0.790 40.020 40.800 0.016 0.000 1.068 290 D HN 0.862 nan 8.370 nan 0.000 0.429 291 N N -1.480 117.240 118.700 0.033 0.000 2.782 291 N HA -0.219 4.525 4.740 0.006 0.000 0.251 291 N C -0.405 175.122 175.510 0.030 0.000 1.101 291 N CA 1.363 54.429 53.050 0.027 0.000 0.764 291 N CB -0.674 37.822 38.487 0.015 0.000 1.122 291 N HN 0.515 nan 8.380 nan 0.000 0.561 292 K N -0.369 120.056 120.400 0.041 0.000 2.371 292 K HA 0.583 4.907 4.320 0.006 0.000 0.251 292 K C -0.197 176.446 176.600 0.071 0.000 0.934 292 K CA -0.606 55.706 56.287 0.042 0.000 0.798 292 K CB 2.525 35.043 32.500 0.031 0.000 1.204 292 K HN -0.146 nan 8.250 nan 0.000 0.427 293 V N 4.014 123.967 119.914 0.065 0.000 2.555 293 V HA 0.223 4.346 4.120 0.006 0.000 0.286 293 V C -0.161 176.006 176.094 0.122 0.000 1.044 293 V CA -0.168 62.190 62.300 0.097 0.000 1.026 293 V CB 0.333 32.157 31.823 0.002 0.000 0.981 293 V HN 0.570 nan 8.190 nan 0.000 0.480 294 I N 4.315 125.011 120.570 0.211 0.000 2.405 294 I HA 0.339 4.513 4.170 0.006 0.000 0.280 294 I C 0.078 176.437 176.117 0.403 0.000 1.027 294 I CA -0.400 61.045 61.300 0.242 0.000 1.161 294 I CB 1.502 39.595 38.000 0.154 0.000 1.300 294 I HN 0.537 nan 8.210 nan 0.000 0.463 295 E N 3.618 124.010 120.200 0.321 0.000 2.383 295 E HA 0.271 4.625 4.350 0.006 0.000 0.264 295 E C -0.265 176.595 176.600 0.433 0.000 1.050 295 E CA 0.111 56.701 56.400 0.317 0.000 0.896 295 E CB 0.865 30.678 29.700 0.190 0.000 0.982 295 E HN 0.497 nan 8.360 nan 0.000 0.424 296 S N 1.308 117.204 115.700 0.327 0.000 2.573 296 S HA 0.349 4.822 4.470 0.006 0.000 0.277 296 S C -0.244 174.488 174.600 0.222 0.000 1.346 296 S CA -0.237 58.096 58.200 0.223 0.000 1.034 296 S CB 0.930 64.148 63.200 0.031 0.000 0.879 296 S HN 0.612 nan 8.310 nan 0.000 0.528 297 A N 2.227 125.222 122.820 0.292 0.000 2.302 297 A HA 0.552 4.876 4.320 0.006 0.000 0.285 297 A C 0.019 177.730 177.584 0.211 0.000 1.105 297 A CA -0.630 51.558 52.037 0.253 0.000 0.816 297 A CB 0.254 19.430 19.000 0.293 0.000 1.067 297 A HN 0.611 nan 8.150 nan 0.000 0.489 298 V N 2.140 122.146 119.914 0.153 0.000 2.715 298 V HA 0.065 4.189 4.120 0.006 0.000 0.299 298 V C 0.708 176.847 176.094 0.075 0.000 1.054 298 V CA -0.314 62.054 62.300 0.114 0.000 1.077 298 V CB 1.219 33.090 31.823 0.080 0.000 0.972 298 V HN 0.633 nan 8.190 nan 0.000 0.484 299 V N 4.090 124.027 119.914 0.039 0.000 2.790 299 V HA -0.093 4.031 4.120 0.006 0.000 0.304 299 V C 1.006 177.082 176.094 -0.030 0.000 1.142 299 V CA 0.836 63.097 62.300 -0.066 0.000 1.282 299 V CB -0.043 31.759 31.823 -0.035 0.000 0.877 299 V HN 1.009 nan 8.190 nan 0.000 0.504 300 N N 3.389 122.060 118.700 -0.050 0.000 2.365 300 N HA 0.309 5.053 4.740 0.006 0.000 0.257 300 N C -0.457 175.036 175.510 -0.028 0.000 1.287 300 N CA -0.325 52.714 53.050 -0.018 0.000 0.882 300 N CB 0.217 38.709 38.487 0.009 0.000 1.250 300 N HN 0.727 nan 8.380 nan 0.000 0.507 301 I N -3.523 117.020 120.570 -0.044 0.000 3.067 301 I HA 0.642 4.816 4.170 0.006 0.000 0.312 301 I C -0.217 175.878 176.117 -0.037 0.000 1.073 301 I CA -1.073 60.201 61.300 -0.043 0.000 1.016 301 I CB 1.856 39.819 38.000 -0.062 0.000 1.227 301 I HN -0.277 nan 8.210 nan 0.000 0.456 302 S N 1.662 117.342 115.700 -0.033 0.000 2.545 302 S HA 0.685 5.158 4.470 0.006 0.000 0.275 302 S C 0.587 175.164 174.600 -0.039 0.000 1.299 302 S CA 0.568 58.750 58.200 -0.029 0.000 1.048 302 S CB 0.953 64.139 63.200 -0.023 0.000 0.938 302 S HN 1.207 nan 8.310 nan 0.000 0.496 303 G N 4.449 113.228 108.800 -0.035 0.000 2.483 303 G HA2 -0.103 3.861 3.960 0.006 0.000 0.196 303 G HA3 -0.103 3.861 3.960 0.006 0.000 0.196 303 G C -2.780 172.092 174.900 -0.047 0.000 2.335 303 G CA -0.803 44.269 45.100 -0.047 0.000 1.576 303 G HN 0.603 nan 8.290 nan 0.000 0.499 304 P HA 0.442 nan 4.420 nan 0.000 0.274 304 P C -2.479 174.821 177.300 0.000 0.000 1.237 304 P CA -1.068 62.007 63.100 -0.041 0.000 0.793 304 P CB 0.190 31.857 31.700 -0.054 0.000 0.977 305 P HA 0.034 nan 4.420 nan 0.000 0.268 305 P C -0.332 176.967 177.300 -0.001 0.000 1.208 305 P CA 0.135 63.238 63.100 0.005 0.000 0.777 305 P CB 0.268 31.966 31.700 -0.003 0.000 0.875 306 K N 3.386 123.783 120.400 -0.006 0.000 2.278 306 K HA 0.244 4.568 4.320 0.006 0.000 0.237 306 K C 0.522 177.108 176.600 -0.024 0.000 1.229 306 K CA 0.047 56.332 56.287 -0.002 0.000 1.155 306 K CB -0.891 31.617 32.500 0.012 0.000 1.590 306 K HN 0.533 nan 8.250 nan 0.000 0.290 307 I N -1.734 118.785 120.570 -0.084 0.000 3.322 307 I HA 0.426 4.600 4.170 0.006 0.000 0.313 307 I C 0.322 176.342 176.117 -0.162 0.000 1.129 307 I CA -1.048 60.123 61.300 -0.215 0.000 0.963 307 I CB 1.838 39.441 38.000 -0.660 0.000 1.273 307 I HN -0.006 nan 8.210 nan 0.000 0.473 308 N N 0.979 119.538 118.700 -0.234 0.000 2.291 308 N HA 0.242 4.985 4.740 0.006 0.000 0.244 308 N C -0.867 174.271 175.510 -0.620 0.000 1.216 308 N CA -0.399 52.532 53.050 -0.200 0.000 0.879 308 N CB 0.035 38.523 38.487 0.002 0.000 1.167 308 N HN 0.713 nan 8.380 nan 0.000 0.515 309 F N -1.586 117.937 119.950 -0.711 0.000 2.664 309 F HA 0.673 5.204 4.527 0.006 0.000 0.317 309 F C -0.614 174.759 175.800 -0.712 0.000 1.108 309 F CA -1.648 55.809 58.000 -0.905 0.000 0.957 309 F CB 0.843 39.195 39.000 -1.081 0.000 1.365 309 F HN -0.283 nan 8.300 nan 0.000 0.475 310 I N 2.809 123.152 120.570 -0.377 0.000 2.428 310 I HA 0.343 4.517 4.170 0.006 0.000 0.289 310 I C -0.725 175.456 176.117 0.106 0.000 1.019 310 I CA -0.239 60.940 61.300 -0.203 0.000 1.351 310 I CB 1.190 39.136 38.000 -0.090 0.000 1.412 310 I HN 0.823 nan 8.210 nan 0.000 0.513 311 N N 2.522 121.317 118.700 0.157 0.000 3.106 311 N HA 0.202 4.946 4.740 0.006 0.000 0.253 311 N C -0.257 175.397 175.510 0.241 0.000 1.506 311 N CA -0.732 52.459 53.050 0.235 0.000 0.876 311 N CB 0.510 39.164 38.487 0.278 0.000 1.452 311 N HN 0.264 nan 8.380 nan 0.000 0.542 312 D N -0.020 120.518 120.400 0.230 0.000 2.144 312 D HA -0.085 4.559 4.640 0.006 0.000 0.199 312 D C 1.188 177.579 176.300 0.153 0.000 0.984 312 D CA 1.287 55.421 54.000 0.225 0.000 0.834 312 D CB 0.156 41.058 40.800 0.170 0.000 0.955 312 D HN 0.556 nan 8.370 nan 0.000 0.465 313 K N -0.696 119.781 120.400 0.128 0.000 2.057 313 K HA -0.161 4.162 4.320 0.006 0.000 0.206 313 K C 2.164 178.801 176.600 0.061 0.000 1.050 313 K CA 0.656 56.990 56.287 0.080 0.000 0.935 313 K CB -0.162 32.382 32.500 0.074 0.000 0.715 313 K HN 0.203 nan 8.250 nan 0.000 0.439 314 Y N 0.701 120.984 120.300 -0.029 0.000 2.181 314 Y HA -0.289 4.264 4.550 0.006 0.000 0.288 314 Y C 2.119 177.984 175.900 -0.057 0.000 1.146 314 Y CA 1.477 59.544 58.100 -0.054 0.000 1.164 314 Y CB -0.416 38.009 38.460 -0.058 0.000 0.982 314 Y HN 0.077 nan 8.280 nan 0.000 0.515 315 c N 0.552 119.111 118.600 -0.068 0.000 2.446 315 c HA -0.032 4.541 4.570 0.006 0.000 0.277 315 c C 3.066 177.046 174.090 -0.183 0.000 1.275 315 c CA 1.049 57.243 56.329 -0.225 0.000 1.727 315 c CB -1.720 40.672 42.510 -0.197 0.000 2.010 315 c HN 0.749 nan 8.230 nan 0.000 0.486 316 A N 0.665 123.443 122.820 -0.069 0.000 1.898 316 A HA 0.141 4.465 4.320 0.006 0.000 0.216 316 A C 2.346 179.867 177.584 -0.105 0.000 1.181 316 A CA 1.831 53.840 52.037 -0.047 0.000 0.620 316 A CB -0.869 18.132 19.000 0.001 0.000 0.819 316 A HN 0.556 nan 8.150 nan 0.000 0.442 317 A N -0.370 122.365 122.820 -0.141 0.000 2.067 317 A HA -0.003 4.321 4.320 0.006 0.000 0.219 317 A C 1.988 179.436 177.584 -0.227 0.000 1.158 317 A CA 2.014 53.956 52.037 -0.158 0.000 0.661 317 A CB -0.900 18.015 19.000 -0.141 0.000 0.801 317 A HN 0.784 nan 8.150 nan 0.000 0.452 318 T N -4.910 109.437 114.554 -0.346 0.000 3.214 318 T HA 0.451 4.805 4.350 0.006 0.000 0.264 318 T C 1.070 175.629 174.700 -0.235 0.000 1.012 318 T CA 0.815 62.704 62.100 -0.353 0.000 0.901 318 T CB -0.020 68.505 68.868 -0.572 0.000 1.070 318 T HN 1.607 nan 8.240 nan 0.000 0.561 319 G N 1.077 109.774 108.800 -0.171 0.000 2.147 319 G HA2 -0.089 3.874 3.960 0.006 0.000 0.244 319 G HA3 -0.089 3.874 3.960 0.006 0.000 0.244 319 G C 0.333 175.177 174.900 -0.093 0.000 1.005 319 G CA -0.280 44.755 45.100 -0.109 0.000 0.713 319 G HN 1.283 nan 8.290 nan 0.000 0.515 320 A N 0.278 123.029 122.820 -0.115 0.000 2.915 320 A HA 0.559 4.883 4.320 0.006 0.000 0.292 320 A C 1.431 179.033 177.584 0.030 0.000 1.632 320 A CA 0.404 52.402 52.037 -0.065 0.000 1.337 320 A CB -0.158 18.739 19.000 -0.170 0.000 1.111 320 A HN 0.348 nan 8.150 nan 0.000 0.569 321 N N 0.885 119.595 118.700 0.017 0.000 2.300 321 N HA -0.106 4.638 4.740 0.006 0.000 0.179 321 N C 1.151 176.688 175.510 0.046 0.000 1.016 321 N CA 0.918 53.984 53.050 0.028 0.000 0.876 321 N CB 0.110 38.599 38.487 0.004 0.000 0.979 321 N HN 0.629 nan 8.380 nan 0.000 0.432 322 E N 0.406 120.636 120.200 0.050 0.000 2.152 322 E HA -0.125 4.229 4.350 0.006 0.000 0.192 322 E C 1.712 178.353 176.600 0.069 0.000 0.983 322 E CA 0.314 56.740 56.400 0.042 0.000 0.818 322 E CB -0.402 29.317 29.700 0.032 0.000 0.758 322 E HN 0.448 nan 8.360 nan 0.000 0.467 323 Y N 1.521 121.802 120.300 -0.031 0.000 2.081 323 Y HA -0.285 4.269 4.550 0.006 0.000 0.280 323 Y C 2.235 178.126 175.900 -0.016 0.000 1.163 323 Y CA 1.912 59.997 58.100 -0.026 0.000 1.135 323 Y CB -0.138 38.302 38.460 -0.034 0.000 0.970 323 Y HN -0.061 nan 8.280 nan 0.000 0.498 324 M N 0.152 119.827 119.600 0.126 0.000 2.117 324 M HA -0.199 4.285 4.480 0.006 0.000 0.262 324 M C 2.335 178.616 176.300 -0.033 0.000 1.065 324 M CA 1.882 57.200 55.300 0.030 0.000 1.114 324 M CB -1.462 31.182 32.600 0.073 0.000 1.361 324 M HN 0.341 nan 8.290 nan 0.000 0.408 325 R N 0.629 121.118 120.500 -0.018 0.000 2.120 325 R HA -0.083 4.261 4.340 0.006 0.000 0.234 325 R C 1.693 177.957 176.300 -0.059 0.000 1.123 325 R CA 1.077 57.158 56.100 -0.032 0.000 0.975 325 R CB -0.154 30.135 30.300 -0.019 0.000 0.866 325 R HN 0.356 nan 8.270 nan 0.000 0.446 326 L N -0.511 120.661 121.223 -0.084 0.000 2.612 326 L HA 0.242 4.585 4.340 0.006 0.000 0.230 326 L C 1.036 177.818 176.870 -0.146 0.000 1.140 326 L CA 0.539 55.315 54.840 -0.105 0.000 0.896 326 L CB 0.749 42.751 42.059 -0.095 0.000 1.065 326 L HN 0.641 nan 8.230 nan 0.000 0.447 327 G N -1.466 107.234 108.800 -0.166 0.000 2.229 327 G HA2 -0.085 3.878 3.960 0.006 0.000 0.189 327 G HA3 -0.085 3.878 3.960 0.006 0.000 0.189 327 G C 0.730 175.482 174.900 -0.246 0.000 1.000 327 G CA -0.279 44.724 45.100 -0.161 0.000 0.663 327 G HN 0.633 nan 8.290 nan 0.000 0.493 328 G N -0.410 108.102 108.800 -0.479 0.000 2.578 328 G HA2 -0.126 3.838 3.960 0.006 0.000 0.275 328 G HA3 -0.126 3.838 3.960 0.006 0.000 0.275 328 G C 1.151 175.712 174.900 -0.565 0.000 1.271 328 G CA 1.428 46.048 45.100 -0.800 0.000 0.941 328 G HN 1.330 nan 8.290 nan 0.000 0.564 329 T N 0.648 115.119 114.554 -0.138 0.000 2.759 329 T HA -0.132 4.221 4.350 0.006 0.000 0.269 329 T C 2.246 176.959 174.700 0.022 0.000 1.042 329 T CA 2.069 64.220 62.100 0.085 0.000 1.140 329 T CB -0.227 68.773 68.868 0.221 0.000 0.864 329 T HN 0.669 nan 8.240 nan 0.000 0.455 330 K N 0.699 121.095 120.400 -0.007 0.000 2.032 330 K HA -0.239 4.084 4.320 0.006 0.000 0.209 330 K C 2.534 179.111 176.600 -0.038 0.000 1.048 330 K CA 1.707 57.988 56.287 -0.010 0.000 0.927 330 K CB -0.148 32.344 32.500 -0.014 0.000 0.712 330 K HN 0.193 nan 8.250 nan 0.000 0.441 331 Q N 0.681 120.430 119.800 -0.086 0.000 2.084 331 Q HA -0.185 4.159 4.340 0.006 0.000 0.202 331 Q C 2.024 177.982 176.000 -0.070 0.000 0.978 331 Q CA 2.036 57.784 55.803 -0.091 0.000 0.844 331 Q CB -0.214 28.442 28.738 -0.136 0.000 0.898 331 Q HN 0.351 nan 8.270 nan 0.000 0.426 332 M N -0.721 118.838 119.600 -0.068 0.000 2.117 332 M HA 0.005 4.489 4.480 0.006 0.000 0.262 332 M C 1.855 178.146 176.300 -0.016 0.000 1.065 332 M CA 2.231 57.520 55.300 -0.019 0.000 1.114 332 M CB -0.801 31.828 32.600 0.047 0.000 1.361 332 M HN 0.259 nan 8.290 nan 0.000 0.408 333 G N -0.491 108.308 108.800 -0.000 0.000 2.442 333 G HA2 -0.239 3.724 3.960 0.006 0.000 0.219 333 G HA3 -0.239 3.724 3.960 0.006 0.000 0.219 333 G C 1.147 176.045 174.900 -0.004 0.000 1.141 333 G CA 1.240 46.343 45.100 0.006 0.000 0.763 333 G HN 0.473 nan 8.290 nan 0.000 0.554 334 D N 0.842 121.236 120.400 -0.011 0.000 2.144 334 D HA -0.001 4.643 4.640 0.006 0.000 0.199 334 D C 2.784 179.076 176.300 -0.012 0.000 0.984 334 D CA 1.196 55.191 54.000 -0.009 0.000 0.834 334 D CB -0.372 40.418 40.800 -0.017 0.000 0.955 334 D HN 0.314 nan 8.370 nan 0.000 0.465 335 A N 0.347 123.150 122.820 -0.028 0.000 1.873 335 A HA -0.111 4.212 4.320 0.006 0.000 0.215 335 A C 2.227 179.779 177.584 -0.052 0.000 1.186 335 A CA 1.144 53.158 52.037 -0.039 0.000 0.616 335 A CB -0.530 18.442 19.000 -0.046 0.000 0.823 335 A HN 0.136 nan 8.150 nan 0.000 0.442 336 M N -0.233 119.328 119.600 -0.066 0.000 2.213 336 M HA -0.119 4.365 4.480 0.006 0.000 0.263 336 M C 2.250 178.528 176.300 -0.038 0.000 1.062 336 M CA 1.563 56.803 55.300 -0.100 0.000 1.105 336 M CB -0.201 32.313 32.600 -0.144 0.000 1.385 336 M HN 0.390 nan 8.290 nan 0.000 0.417 337 S N -0.221 115.488 115.700 0.016 0.000 2.395 337 S HA 0.015 4.489 4.470 0.006 0.000 0.225 337 S C 1.800 176.493 174.600 0.156 0.000 1.027 337 S CA 0.736 58.991 58.200 0.092 0.000 0.965 337 S CB -0.141 63.094 63.200 0.058 0.000 0.812 337 S HN 0.430 nan 8.310 nan 0.000 0.482 338 R N 0.798 121.344 120.500 0.077 0.000 2.148 338 R HA 0.123 4.466 4.340 0.006 0.000 0.227 338 R C 0.875 177.231 176.300 0.092 0.000 1.103 338 R CA 0.665 56.821 56.100 0.094 0.000 0.983 338 R CB -0.205 30.114 30.300 0.031 0.000 0.874 338 R HN 0.422 nan 8.270 nan 0.000 0.451 339 G N 0.468 109.205 108.800 -0.105 0.000 2.885 339 G HA2 -0.103 3.861 3.960 0.006 0.000 0.685 339 G HA3 -0.103 3.861 3.960 0.006 0.000 0.685 339 G C -0.811 173.943 174.900 -0.243 0.000 1.216 339 G CA -0.888 43.947 45.100 -0.442 0.000 0.790 339 G HN -0.013 nan 8.290 nan 0.000 0.631 340 M N 0.762 120.207 119.600 -0.259 0.000 2.658 340 M HA 0.629 5.113 4.480 0.006 0.000 0.295 340 M C 0.128 176.322 176.300 -0.177 0.000 1.248 340 M CA -1.152 54.036 55.300 -0.186 0.000 0.843 340 M CB 2.669 35.166 32.600 -0.173 0.000 1.749 340 M HN 0.423 nan 8.290 nan 0.000 0.464 341 V N 2.214 122.010 119.914 -0.196 0.000 2.481 341 V HA 0.313 4.436 4.120 0.006 0.000 0.286 341 V C -0.561 175.407 176.094 -0.211 0.000 1.042 341 V CA -0.798 61.366 62.300 -0.226 0.000 0.928 341 V CB 1.437 32.992 31.823 -0.446 0.000 0.986 341 V HN 0.586 nan 8.190 nan 0.000 0.462 342 L N 5.200 126.337 121.223 -0.144 0.000 2.319 342 L HA 0.684 5.028 4.340 0.006 0.000 0.280 342 L C 0.280 177.065 176.870 -0.142 0.000 1.099 342 L CA 0.324 55.077 54.840 -0.145 0.000 0.828 342 L CB 0.516 42.541 42.059 -0.057 0.000 1.150 342 L HN 0.794 nan 8.230 nan 0.000 0.442 343 A N 6.590 129.232 122.820 -0.296 0.000 2.355 343 A HA 0.825 5.148 4.320 0.006 0.000 0.317 343 A C -0.776 176.571 177.584 -0.396 0.000 1.094 343 A CA -0.626 51.218 52.037 -0.321 0.000 0.764 343 A CB 1.032 19.687 19.000 -0.575 0.000 1.230 343 A HN 0.751 nan 8.150 nan 0.000 0.448 344 M N 2.042 121.504 119.600 -0.230 0.000 2.395 344 M HA 0.583 5.067 4.480 0.006 0.000 0.307 344 M C -0.175 176.159 176.300 0.058 0.000 1.091 344 M CA -0.109 55.105 55.300 -0.143 0.000 0.919 344 M CB 2.519 34.980 32.600 -0.232 0.000 1.662 344 M HN 0.985 nan 8.290 nan 0.000 0.440 345 S N 1.510 117.376 115.700 0.277 0.000 2.615 345 S HA 0.889 5.362 4.470 0.006 0.000 0.269 345 S C -1.383 173.476 174.600 0.432 0.000 1.161 345 S CA -0.933 57.447 58.200 0.299 0.000 0.817 345 S CB 1.621 64.977 63.200 0.261 0.000 1.131 345 S HN 0.565 nan 8.310 nan 0.000 0.467 346 V N 0.453 120.574 119.914 0.346 0.000 2.638 346 V HA 0.934 5.058 4.120 0.006 0.000 0.306 346 V C -0.752 175.551 176.094 0.350 0.000 1.052 346 V CA -0.537 61.939 62.300 0.293 0.000 0.885 346 V CB 1.039 32.922 31.823 0.100 0.000 0.999 346 V HN 1.244 nan 8.190 nan 0.000 0.424 347 W N 3.127 124.424 121.300 -0.005 0.000 2.937 347 W HA 0.809 5.470 4.660 0.002 0.000 0.360 347 W C -2.330 174.225 176.519 0.061 0.000 1.215 347 W CA -1.174 56.128 57.345 -0.072 0.000 1.183 347 W CB 1.187 30.630 29.460 -0.028 0.000 1.458 347 W HN 0.836 nan 8.180 nan 0.000 0.574 348 W N 0.504 121.867 121.300 0.105 0.000 3.017 348 W HA 0.773 5.433 4.660 -0.000 0.000 0.341 348 W C -1.539 175.058 176.519 0.129 0.000 1.180 348 W CA -2.891 54.418 57.345 -0.059 0.000 1.097 348 W CB 0.742 30.172 29.460 -0.051 0.000 1.468 348 W HN 0.517 nan 8.180 nan 0.000 0.584 349 S N 0.169 116.108 115.700 0.399 0.000 2.776 349 S HA 0.225 4.699 4.470 0.006 0.000 0.284 349 S C 0.208 174.974 174.600 0.276 0.000 1.160 349 S CA -0.324 58.105 58.200 0.381 0.000 1.051 349 S CB 1.214 64.624 63.200 0.349 0.000 1.037 349 S HN 0.537 nan 8.310 nan 0.000 0.485 350 E N 3.439 123.776 120.200 0.228 0.000 2.153 350 E HA 0.021 4.375 4.350 0.006 0.000 0.194 350 E C 1.891 178.650 176.600 0.265 0.000 0.988 350 E CA 1.735 58.259 56.400 0.207 0.000 0.811 350 E CB -0.253 29.527 29.700 0.133 0.000 0.746 350 E HN 0.841 nan 8.360 nan 0.000 0.466 351 G N 0.393 109.305 108.800 0.186 0.000 2.396 351 G HA2 -0.198 3.766 3.960 0.006 0.000 0.214 351 G HA3 -0.198 3.766 3.960 0.006 0.000 0.214 351 G C 1.062 175.939 174.900 -0.038 0.000 1.166 351 G CA 1.180 46.334 45.100 0.089 0.000 0.793 351 G HN 0.421 nan 8.290 nan 0.000 0.533 352 D N -2.023 118.395 120.400 0.030 0.000 2.525 352 D HA 0.061 4.704 4.640 0.006 0.000 0.231 352 D C 0.559 176.811 176.300 -0.079 0.000 1.216 352 D CA -0.787 53.147 54.000 -0.111 0.000 0.813 352 D CB -0.320 40.529 40.800 0.082 0.000 1.108 352 D HN 0.135 nan 8.370 nan 0.000 0.524 353 F N 0.177 120.112 119.950 -0.024 0.000 3.084 353 F HA -0.257 4.274 4.527 0.006 0.000 0.286 353 F C 0.932 176.621 175.800 -0.185 0.000 0.855 353 F CA 0.490 58.428 58.000 -0.103 0.000 1.091 353 F CB -2.605 36.329 39.000 -0.110 0.000 1.177 353 F HN 0.169 nan 8.300 nan 0.000 0.542 354 M N -1.930 117.624 119.600 -0.076 0.000 2.653 354 M HA -0.246 4.238 4.480 0.006 0.000 0.203 354 M C 1.288 177.236 176.300 -0.587 0.000 0.502 354 M CA 0.917 55.918 55.300 -0.499 0.000 0.601 354 M CB -1.265 31.013 32.600 -0.537 0.000 2.228 354 M HN 0.479 nan 8.290 nan 0.000 0.711 355 A N 0.454 123.121 122.820 -0.255 0.000 1.908 355 A HA -0.168 4.155 4.320 0.006 0.000 0.218 355 A C 1.625 179.129 177.584 -0.134 0.000 1.181 355 A CA 1.977 53.933 52.037 -0.135 0.000 0.627 355 A CB -0.994 17.993 19.000 -0.022 0.000 0.818 355 A HN 1.079 nan 8.150 nan 0.000 0.445 356 W N -0.588 120.691 121.300 -0.036 0.000 2.387 356 W HA -0.071 4.591 4.660 0.004 0.000 0.272 356 W C 1.349 177.812 176.519 -0.093 0.000 1.224 356 W CA 1.163 58.475 57.345 -0.055 0.000 1.210 356 W CB -0.752 28.676 29.460 -0.053 0.000 1.125 356 W HN 0.338 nan 8.180 nan 0.000 0.572 357 L N 2.453 123.215 121.223 -0.768 0.000 2.221 357 L HA 0.054 4.397 4.340 0.006 0.000 0.202 357 L C 1.320 178.005 176.870 -0.309 0.000 1.074 357 L CA 2.563 56.990 54.840 -0.689 0.000 0.795 357 L CB -0.561 40.676 42.059 -1.370 0.000 0.960 357 L HN -0.038 nan 8.230 nan 0.000 0.458 358 D N -2.691 117.541 120.400 -0.281 0.000 2.525 358 D HA 0.104 4.748 4.640 0.006 0.000 0.231 358 D C 0.191 176.440 176.300 -0.084 0.000 1.216 358 D CA -0.160 53.751 54.000 -0.148 0.000 0.813 358 D CB -0.103 40.601 40.800 -0.160 0.000 1.108 358 D HN 0.351 nan 8.370 nan 0.000 0.524 359 Q N 0.353 120.109 119.800 -0.073 0.000 2.266 359 Q HA 0.527 4.871 4.340 0.006 0.000 0.261 359 Q C 0.848 176.844 176.000 -0.007 0.000 0.985 359 Q CA -0.360 55.424 55.803 -0.031 0.000 0.873 359 Q CB 2.128 30.850 28.738 -0.027 0.000 1.306 359 Q HN 0.196 nan 8.270 nan 0.000 0.447 360 G N 0.502 109.303 108.800 0.002 0.000 2.601 360 G HA2 -0.388 3.575 3.960 0.006 0.000 0.306 360 G HA3 -0.388 3.575 3.960 0.006 0.000 0.306 360 G C 0.858 175.766 174.900 0.014 0.000 1.172 360 G CA 0.658 45.764 45.100 0.009 0.000 0.966 360 G HN 0.864 nan 8.290 nan 0.000 0.542 361 V N -1.075 118.848 119.914 0.016 0.000 2.667 361 V HA 0.391 4.514 4.120 0.006 0.000 0.252 361 V C 2.992 179.101 176.094 0.024 0.000 1.065 361 V CA 2.477 64.786 62.300 0.015 0.000 1.083 361 V CB -1.102 30.725 31.823 0.007 0.000 0.692 361 V HN 1.959 nan 8.190 nan 0.000 0.468 362 A N 0.171 123.009 122.820 0.030 0.000 2.067 362 A HA 0.582 4.906 4.320 0.006 0.000 0.217 362 A C 1.366 178.966 177.584 0.027 0.000 1.156 362 A CA 1.286 53.346 52.037 0.039 0.000 0.683 362 A CB -0.454 18.573 19.000 0.046 0.000 0.808 362 A HN 1.076 nan 8.150 nan 0.000 0.455 363 G N -1.867 106.943 108.800 0.017 0.000 2.428 363 G HA2 0.418 4.381 3.960 0.006 0.000 0.305 363 G HA3 0.418 4.381 3.960 0.006 0.000 0.305 363 G C -2.999 171.911 174.900 0.017 0.000 1.260 363 G CA 0.269 45.382 45.100 0.021 0.000 0.853 363 G HN -0.145 nan 8.290 nan 0.000 0.480 364 P HA 0.314 nan 4.420 nan 0.000 0.269 364 P C 0.047 177.346 177.300 -0.001 0.000 1.478 364 P CA -0.139 62.970 63.100 0.016 0.000 1.045 364 P CB 0.138 31.856 31.700 0.031 0.000 1.512 365 c N 1.790 120.381 118.600 -0.015 0.000 2.463 365 c HA 0.316 4.890 4.570 0.006 0.000 0.380 365 c C 1.226 175.311 174.090 -0.009 0.000 1.264 365 c CA -0.057 56.258 56.329 -0.022 0.000 2.161 365 c CB 0.272 42.757 42.510 -0.042 0.000 2.515 365 c HN 0.371 nan 8.230 nan 0.000 0.565 366 D N 1.860 122.257 120.400 -0.006 0.000 2.376 366 D HA 0.352 4.995 4.640 0.006 0.000 0.268 366 D C 0.770 177.084 176.300 0.024 0.000 1.252 366 D CA -0.143 53.860 54.000 0.006 0.000 1.041 366 D CB 0.434 41.236 40.800 0.003 0.000 1.109 366 D HN 0.487 nan 8.370 nan 0.000 0.552 367 A N -1.700 121.144 122.820 0.040 0.000 2.275 367 A HA 0.186 4.510 4.320 0.006 0.000 0.212 367 A C 1.472 179.160 177.584 0.173 0.000 1.201 367 A CA 1.102 53.186 52.037 0.078 0.000 0.843 367 A CB -0.667 18.360 19.000 0.045 0.000 0.873 367 A HN 0.666 nan 8.150 nan 0.000 0.492 368 T N -3.260 111.358 114.554 0.106 0.000 2.969 368 T HA 0.052 4.405 4.350 0.006 0.000 0.258 368 T C 1.329 175.981 174.700 -0.080 0.000 0.962 368 T CA 0.578 62.734 62.100 0.094 0.000 0.903 368 T CB -0.349 68.550 68.868 0.052 0.000 1.177 368 T HN 0.586 nan 8.240 nan 0.000 0.511 369 E N 1.833 121.995 120.200 -0.063 0.000 2.333 369 E HA 0.037 4.390 4.350 0.006 0.000 0.198 369 E C 2.045 178.539 176.600 -0.177 0.000 1.007 369 E CA 1.015 57.348 56.400 -0.113 0.000 0.845 369 E CB -0.729 28.928 29.700 -0.070 0.000 0.766 369 E HN 0.535 nan 8.360 nan 0.000 0.507 370 G N 1.315 110.006 108.800 -0.183 0.000 2.920 370 G HA2 -0.138 3.825 3.960 0.006 0.000 0.208 370 G HA3 -0.138 3.825 3.960 0.006 0.000 0.208 370 G C 0.184 174.745 174.900 -0.564 0.000 1.159 370 G CA -0.112 44.846 45.100 -0.237 0.000 0.784 370 G HN 0.183 nan 8.290 nan 0.000 0.535 371 D N 0.785 120.612 120.400 -0.954 0.000 2.458 371 D HA 0.085 4.729 4.640 0.006 0.000 0.243 371 D C -1.105 174.687 176.300 -0.847 0.000 1.146 371 D CA -1.898 51.245 54.000 -1.429 0.000 0.877 371 D CB 1.739 41.858 40.800 -1.136 0.000 1.176 371 D HN -0.043 nan 8.370 nan 0.000 0.461 372 P HA -0.203 nan 4.420 nan 0.000 0.218 372 P C 0.878 177.709 177.300 -0.781 0.000 1.154 372 P CA 1.959 64.304 63.100 -1.259 0.000 0.872 372 P CB 0.157 30.857 31.700 -1.666 0.000 0.790 373 K N -1.438 118.645 120.400 -0.529 0.000 2.211 373 K HA -0.039 4.284 4.320 0.006 0.000 0.203 373 K C 1.422 177.868 176.600 -0.257 0.000 1.050 373 K CA 1.034 57.133 56.287 -0.313 0.000 0.945 373 K CB -0.469 31.900 32.500 -0.219 0.000 0.732 373 K HN 0.203 nan 8.250 nan 0.000 0.451 374 N N 1.021 119.542 118.700 -0.298 0.000 2.405 374 N HA 0.065 4.808 4.740 0.006 0.000 0.175 374 N C 1.801 177.208 175.510 -0.172 0.000 1.051 374 N CA 0.514 53.440 53.050 -0.205 0.000 0.899 374 N CB 0.058 38.425 38.487 -0.200 0.000 1.000 374 N HN 0.131 nan 8.380 nan 0.000 0.451 375 I N 1.257 121.695 120.570 -0.219 0.000 2.208 375 I HA -0.229 3.944 4.170 0.006 0.000 0.245 375 I C 2.140 178.239 176.117 -0.030 0.000 1.097 375 I CA 1.010 62.243 61.300 -0.111 0.000 1.363 375 I CB -0.310 37.646 38.000 -0.074 0.000 1.051 375 I HN -0.016 nan 8.210 nan 0.000 0.413 376 V N -1.544 118.355 119.914 -0.025 0.000 2.809 376 V HA -0.154 3.970 4.120 0.006 0.000 0.256 376 V C 1.984 178.076 176.094 -0.003 0.000 1.080 376 V CA 1.308 63.625 62.300 0.029 0.000 1.102 376 V CB -0.952 30.903 31.823 0.053 0.000 0.705 376 V HN 0.377 nan 8.190 nan 0.000 0.475 377 K N 0.365 120.745 120.400 -0.034 0.000 2.432 377 K HA 0.153 4.477 4.320 0.006 0.000 0.196 377 K C 1.744 178.329 176.600 -0.025 0.000 1.038 377 K CA 0.979 57.248 56.287 -0.031 0.000 0.986 377 K CB 0.202 32.676 32.500 -0.044 0.000 0.782 377 K HN 0.495 nan 8.250 nan 0.000 0.485 378 V N -0.136 119.763 119.914 -0.024 0.000 2.788 378 V HA -0.016 4.108 4.120 0.006 0.000 0.241 378 V C 0.226 176.317 176.094 -0.006 0.000 1.083 378 V CA 0.469 62.757 62.300 -0.020 0.000 1.103 378 V CB 0.402 32.209 31.823 -0.027 0.000 0.800 378 V HN 0.176 nan 8.190 nan 0.000 0.476 379 Q N 0.279 120.082 119.800 0.006 0.000 2.444 379 Q HA 0.356 4.699 4.340 0.006 0.000 0.251 379 Q C -2.391 173.630 176.000 0.035 0.000 0.939 379 Q CA -1.903 53.910 55.803 0.017 0.000 0.740 379 Q CB 2.256 31.004 28.738 0.018 0.000 1.308 379 Q HN 0.109 nan 8.270 nan 0.000 0.461 380 P HA -0.050 nan 4.420 nan 0.000 0.218 380 P C -0.494 176.833 177.300 0.044 0.000 1.149 380 P CA 1.000 64.122 63.100 0.036 0.000 0.817 380 P CB 0.408 32.121 31.700 0.021 0.000 0.785 381 N N -0.458 118.260 118.700 0.029 0.000 2.790 381 N HA 0.230 4.973 4.740 0.006 0.000 0.256 381 N C -2.864 172.651 175.510 0.009 0.000 1.409 381 N CA -1.319 51.741 53.050 0.016 0.000 0.799 381 N CB 0.996 39.486 38.487 0.005 0.000 1.170 381 N HN 0.106 nan 8.380 nan 0.000 0.507 382 P HA 0.028 nan 4.420 nan 0.000 0.265 382 P C -0.240 177.050 177.300 -0.017 0.000 1.193 382 P CA 0.529 63.636 63.100 0.012 0.000 0.765 382 P CB 0.645 32.369 31.700 0.040 0.000 0.823 383 E N 0.598 120.789 120.200 -0.015 0.000 2.416 383 E HA 0.687 5.041 4.350 0.006 0.000 0.280 383 E C -1.826 174.751 176.600 -0.039 0.000 1.055 383 E CA -1.230 55.154 56.400 -0.025 0.000 0.825 383 E CB 1.600 31.285 29.700 -0.024 0.000 1.312 383 E HN 0.169 nan 8.360 nan 0.000 0.452 384 V N 0.422 120.293 119.914 -0.071 0.000 2.841 384 V HA 0.622 4.746 4.120 0.006 0.000 0.310 384 V C -1.516 174.441 176.094 -0.229 0.000 1.090 384 V CA -0.165 62.028 62.300 -0.179 0.000 0.930 384 V CB 2.438 34.094 31.823 -0.277 0.000 1.014 384 V HN 0.861 nan 8.190 nan 0.000 0.425 385 T N 6.946 121.337 114.554 -0.271 0.000 2.809 385 T HA 0.630 4.984 4.350 0.006 0.000 0.284 385 T C -1.003 173.538 174.700 -0.264 0.000 0.992 385 T CA 0.054 62.044 62.100 -0.184 0.000 0.957 385 T CB 0.662 69.485 68.868 -0.076 0.000 0.942 385 T HN 0.394 nan 8.240 nan 0.000 0.439 386 F N 2.471 122.438 119.950 0.029 0.000 2.422 386 F HA 0.707 5.237 4.527 0.004 0.000 0.333 386 F C 0.982 176.799 175.800 0.029 0.000 1.095 386 F CA -0.491 57.525 58.000 0.026 0.000 1.038 386 F CB 1.721 40.702 39.000 -0.033 0.000 1.156 386 F HN 0.626 nan 8.300 nan 0.000 0.483 387 S N 0.953 116.796 115.700 0.238 0.000 2.643 387 S HA 0.351 4.825 4.470 0.006 0.000 0.270 387 S C -0.406 174.279 174.600 0.143 0.000 1.166 387 S CA -1.084 57.205 58.200 0.148 0.000 0.815 387 S CB 1.356 64.606 63.200 0.084 0.000 1.139 387 S HN 0.857 nan 8.310 nan 0.000 0.472 388 N N -0.085 118.695 118.700 0.134 0.000 2.714 388 N HA -0.147 4.597 4.740 0.006 0.000 0.253 388 N C -1.015 174.557 175.510 0.103 0.000 1.024 388 N CA 0.266 53.391 53.050 0.124 0.000 0.726 388 N CB -1.115 37.374 38.487 0.004 0.000 0.908 388 N HN 0.646 nan 8.380 nan 0.000 0.542 389 I N 2.136 122.783 120.570 0.128 0.000 2.436 389 I HA 0.097 4.270 4.170 0.006 0.000 0.289 389 I C 0.549 176.651 176.117 -0.025 0.000 1.083 389 I CA 0.210 61.501 61.300 -0.015 0.000 1.372 389 I CB 0.468 38.452 38.000 -0.027 0.000 1.408 389 I HN 0.076 nan 8.210 nan 0.000 0.516 390 R N 7.891 128.269 120.500 -0.204 0.000 2.513 390 R HA 0.688 5.032 4.340 0.006 0.000 0.301 390 R C -1.159 174.984 176.300 -0.262 0.000 0.968 390 R CA -0.795 55.230 56.100 -0.125 0.000 0.872 390 R CB 1.964 32.202 30.300 -0.103 0.000 1.177 390 R HN 0.498 nan 8.270 nan 0.000 0.444 391 I N 1.222 121.721 120.570 -0.118 0.000 2.465 391 I HA 0.702 4.876 4.170 0.006 0.000 0.291 391 I C 0.372 176.512 176.117 0.038 0.000 1.014 391 I CA -0.498 60.783 61.300 -0.032 0.000 1.093 391 I CB 2.295 40.321 38.000 0.043 0.000 1.267 391 I HN 0.887 nan 8.210 nan 0.000 0.431 392 G N 4.242 113.084 108.800 0.070 0.000 2.364 392 G HA2 0.253 4.216 3.960 0.006 0.000 0.286 392 G HA3 0.253 4.216 3.960 0.006 0.000 0.286 392 G C -1.536 173.405 174.900 0.069 0.000 1.241 392 G CA -0.755 44.382 45.100 0.062 0.000 0.887 392 G HN 0.491 nan 8.290 nan 0.000 0.484 393 E N -0.167 120.060 120.200 0.045 0.000 2.390 393 E HA 0.308 4.662 4.350 0.006 0.000 0.261 393 E C 0.209 176.826 176.600 0.028 0.000 1.076 393 E CA -0.208 56.215 56.400 0.038 0.000 0.905 393 E CB 1.404 31.117 29.700 0.022 0.000 0.984 393 E HN 0.311 nan 8.360 nan 0.000 0.427 394 I N 1.994 122.576 120.570 0.020 0.000 2.741 394 I HA -0.122 4.052 4.170 0.006 0.000 0.288 394 I C 1.418 177.528 176.117 -0.012 0.000 1.192 394 I CA 1.186 62.483 61.300 -0.005 0.000 1.426 394 I CB -0.141 37.841 38.000 -0.030 0.000 1.367 394 I HN 0.950 nan 8.210 nan 0.000 0.563 395 G N 4.217 113.012 108.800 -0.008 0.000 2.195 395 G HA2 -0.308 3.656 3.960 0.006 0.000 0.246 395 G HA3 -0.308 3.656 3.960 0.006 0.000 0.246 395 G C 0.776 175.674 174.900 -0.004 0.000 0.984 395 G CA 0.506 45.600 45.100 -0.009 0.000 0.633 395 G HN 0.741 nan 8.290 nan 0.000 0.525 396 S N -0.738 114.960 115.700 -0.002 0.000 2.526 396 S HA 0.203 4.677 4.470 0.006 0.000 0.220 396 S C 1.909 176.498 174.600 -0.019 0.000 1.017 396 S CA 1.409 59.604 58.200 -0.008 0.000 0.930 396 S CB 0.128 63.327 63.200 -0.001 0.000 0.856 396 S HN 1.248 nan 8.310 nan 0.000 0.497 397 T N 0.403 114.943 114.554 -0.024 0.000 3.129 397 T HA 0.352 4.706 4.350 0.006 0.000 0.251 397 T C 0.667 175.321 174.700 -0.076 0.000 1.117 397 T CA 0.439 62.506 62.100 -0.055 0.000 1.034 397 T CB -0.384 68.448 68.868 -0.061 0.000 0.968 397 T HN 0.665 nan 8.240 nan 0.000 0.526 398 S N 0.046 115.718 115.700 -0.047 0.000 2.615 398 S HA 0.729 5.203 4.470 0.006 0.000 0.269 398 S C -0.964 173.634 174.600 -0.004 0.000 1.161 398 S CA -0.167 58.008 58.200 -0.041 0.000 0.817 398 S CB 1.810 64.988 63.200 -0.037 0.000 1.131 398 S HN 1.141 nan 8.310 nan 0.000 0.467 399 S N -0.448 115.253 115.700 0.001 0.000 2.645 399 S HA 0.732 5.206 4.470 0.006 0.000 0.268 399 S C -1.549 173.056 174.600 0.008 0.000 1.110 399 S CA -0.552 57.653 58.200 0.008 0.000 0.823 399 S CB 0.714 63.908 63.200 -0.011 0.000 1.091 399 S HN 1.411 nan 8.310 nan 0.000 0.466 400 V N 0.000 119.918 119.914 0.006 0.000 2.409 400 V HA 0.000 4.124 4.120 0.006 0.000 0.244 400 V CA 0.000 62.304 62.300 0.007 0.000 1.235 400 V CB 0.000 31.832 31.823 0.014 0.000 1.184 400 V HN 0.000 nan 8.190 nan 0.000 0.556