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 2obn_1_C DATA FIRST_RESID 3 DATA SEQUENCE LPLNQRVAIL LHEGTTGTIG KTGLALLRYS EAPIVAVIDR NCAGQSLREI DATA SEQUENCE TGIYRYVPIV KSVEAALEYK PQVLVIGIAP XGGGIPDDYW IELKTALQAG DATA SEQUENCE XSLVNGLHTP LANIPDLNAL LQPGQLIWDV RKEPANLDVA SGAARTLPCR DATA SEQUENCE RVLTVGTDXA IGKXSTSLEL HWAAKLRGWR SKFLATGQTG VXLEGDGVAL DATA SEQUENCE DAVRVDFAAG AVEQXVXRYG KNYDILHIEG QGSLLHPGST ATLPLIRGSQ DATA SEQUENCE PTQLVLVHRA GQTHNGNNPH VPIPPLPEVI RLYETVASGG GAFGTVPVVG DATA SEQUENCE IALNTAHLDE YAAKEAIAHT IAETGLPCTD VVRFGADVLL DAVXQN 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.937 176.870 0.111 0.000 1.165 3 L CA 0.000 54.977 54.840 0.228 0.000 0.813 3 L CB 0.000 42.164 42.059 0.176 0.000 0.961 4 P HA 0.295 nan 4.420 nan 0.000 0.263 4 P C 0.876 178.197 177.300 0.035 0.000 1.195 4 P CA 0.160 63.279 63.100 0.033 0.000 0.762 4 P CB 0.756 32.468 31.700 0.020 0.000 0.799 5 L N 2.671 123.912 121.223 0.029 0.000 2.599 5 L HA -0.027 4.312 4.340 -0.001 0.000 0.230 5 L C 1.517 178.396 176.870 0.016 0.000 1.141 5 L CA 1.504 56.359 54.840 0.025 0.000 0.877 5 L CB -1.489 40.586 42.059 0.026 0.000 1.009 5 L HN 0.597 nan 8.230 nan 0.000 0.447 6 N N -2.357 116.351 118.700 0.014 0.000 2.273 6 N HA 0.031 4.770 4.740 -0.001 0.000 0.192 6 N C 0.380 175.896 175.510 0.011 0.000 1.132 6 N CA -0.089 52.967 53.050 0.010 0.000 0.887 6 N CB 0.503 38.993 38.487 0.006 0.000 1.048 6 N HN 0.775 nan 8.380 nan 0.000 0.490 7 Q N 0.870 120.679 119.800 0.015 0.000 2.235 7 Q HA 0.391 4.730 4.340 -0.001 0.000 0.256 7 Q C -0.481 175.530 176.000 0.018 0.000 0.951 7 Q CA -0.705 55.108 55.803 0.017 0.000 0.890 7 Q CB 2.273 31.023 28.738 0.020 0.000 1.279 7 Q HN 0.076 nan 8.270 nan 0.000 0.444 8 R N 0.767 121.277 120.500 0.018 0.000 2.491 8 R HA 0.286 4.625 4.340 -0.001 0.000 0.283 8 R C -0.636 175.673 176.300 0.015 0.000 1.072 8 R CA -0.125 55.985 56.100 0.016 0.000 1.048 8 R CB 0.514 30.829 30.300 0.024 0.000 0.983 8 R HN 0.276 nan 8.270 nan 0.000 0.450 9 V N 1.884 121.800 119.914 0.003 0.000 2.604 9 V HA 0.599 4.718 4.120 -0.001 0.000 0.305 9 V C -0.312 175.768 176.094 -0.022 0.000 1.043 9 V CA -0.838 61.461 62.300 -0.003 0.000 0.888 9 V CB 1.873 33.695 31.823 -0.002 0.000 0.995 9 V HN 0.911 nan 8.190 nan 0.000 0.429 10 A N 5.462 128.269 122.820 -0.022 0.000 2.331 10 A HA 0.870 5.190 4.320 -0.001 0.000 0.320 10 A C -0.789 176.757 177.584 -0.062 0.000 1.138 10 A CA -0.534 51.477 52.037 -0.043 0.000 0.790 10 A CB 0.771 19.758 19.000 -0.023 0.000 1.206 10 A HN 0.757 nan 8.150 nan 0.000 0.470 11 I N 2.868 123.383 120.570 -0.092 0.000 2.339 11 I HA 0.191 4.360 4.170 -0.001 0.000 0.290 11 I C -0.474 175.547 176.117 -0.160 0.000 0.994 11 I CA -0.751 60.484 61.300 -0.108 0.000 1.191 11 I CB 1.531 39.470 38.000 -0.101 0.000 1.343 11 I HN 0.577 nan 8.210 nan 0.000 0.458 12 L N 8.115 129.231 121.223 -0.178 0.000 2.433 12 L HA 0.148 4.487 4.340 -0.001 0.000 0.275 12 L C -0.202 176.503 176.870 -0.276 0.000 1.128 12 L CA 0.500 55.177 54.840 -0.272 0.000 0.875 12 L CB 0.471 42.372 42.059 -0.263 0.000 1.171 12 L HN 0.559 nan 8.230 nan 0.000 0.463 13 L N 5.254 126.266 121.223 -0.351 0.000 3.320 13 L HA 0.313 4.653 4.340 -0.001 0.000 0.331 13 L C -0.375 176.384 176.870 -0.184 0.000 1.306 13 L CA -0.215 54.492 54.840 -0.222 0.000 0.892 13 L CB -0.512 41.448 42.059 -0.165 0.000 1.337 13 L HN 0.557 nan 8.230 nan 0.000 0.604 14 H N 1.732 120.742 119.070 -0.101 0.000 3.145 14 H HA 0.078 4.634 4.556 -0.001 0.000 0.288 14 H C 0.435 175.747 175.328 -0.025 0.000 0.969 14 H CA 1.053 57.063 56.048 -0.063 0.000 1.444 14 H CB 0.402 30.119 29.762 -0.075 0.000 1.500 14 H HN 0.368 nan 8.280 nan 0.000 0.552 15 E N 1.174 121.437 120.200 0.104 0.000 3.673 15 E HA -0.202 4.147 4.350 -0.001 0.000 0.309 15 E C 1.213 177.836 176.600 0.038 0.000 0.819 15 E CA 0.805 57.245 56.400 0.065 0.000 1.111 15 E CB -1.217 28.527 29.700 0.075 0.000 1.561 15 E HN 0.861 nan 8.360 nan 0.000 0.450 16 G N -0.624 108.186 108.800 0.017 0.000 3.062 16 G HA2 0.048 4.007 3.960 -0.001 0.000 0.228 16 G HA3 0.048 4.007 3.960 -0.001 0.000 0.228 16 G C 1.169 176.060 174.900 -0.015 0.000 1.094 16 G CA 0.665 45.766 45.100 0.001 0.000 0.782 16 G HN 0.187 nan 8.290 nan 0.000 0.541 17 T N 0.870 115.409 114.554 -0.024 0.000 2.812 17 T HA -0.086 4.263 4.350 -0.001 0.000 0.264 17 T C 2.460 177.149 174.700 -0.018 0.000 1.042 17 T CA 1.985 64.065 62.100 -0.033 0.000 1.140 17 T CB -0.172 68.669 68.868 -0.044 0.000 0.870 17 T HN 0.454 nan 8.240 nan 0.000 0.445 18 T N -1.346 113.203 114.554 -0.008 0.000 3.040 18 T HA 0.469 4.818 4.350 -0.001 0.000 0.266 18 T C 1.114 175.818 174.700 0.006 0.000 1.005 18 T CA 0.033 62.133 62.100 -0.001 0.000 0.906 18 T CB 0.366 69.234 68.868 0.001 0.000 1.082 18 T HN 0.311 nan 8.240 nan 0.000 0.531 19 G N 1.660 110.465 108.800 0.009 0.000 2.714 19 G HA2 0.429 4.388 3.960 -0.001 0.000 0.197 19 G HA3 0.429 4.388 3.960 -0.001 0.000 0.197 19 G C 0.913 175.821 174.900 0.015 0.000 1.449 19 G CA 0.332 45.441 45.100 0.015 0.000 1.065 19 G HN 0.368 nan 8.290 nan 0.000 0.575 20 T N -2.098 112.468 114.554 0.020 0.000 3.003 20 T HA 0.133 4.483 4.350 -0.001 0.000 0.261 20 T C 1.942 176.657 174.700 0.024 0.000 1.003 20 T CA 0.602 62.714 62.100 0.021 0.000 0.917 20 T CB -0.123 68.759 68.868 0.023 0.000 1.084 20 T HN 0.522 nan 8.240 nan 0.000 0.522 21 I N -1.518 119.068 120.570 0.028 0.000 3.793 21 I HA 0.528 4.697 4.170 -0.001 0.000 0.315 21 I C 1.546 177.678 176.117 0.024 0.000 1.275 21 I CA -0.250 61.071 61.300 0.034 0.000 1.214 21 I CB -0.114 37.918 38.000 0.054 0.000 1.018 21 I HN 0.172 nan 8.210 nan 0.000 0.439 22 G N 0.968 109.774 108.800 0.011 0.000 3.609 22 G HA2 0.210 4.169 3.960 -0.001 0.000 0.280 22 G HA3 0.210 4.169 3.960 -0.001 0.000 0.280 22 G C 1.432 176.328 174.900 -0.006 0.000 1.155 22 G CA 0.392 45.489 45.100 -0.006 0.000 0.876 22 G HN 0.379 nan 8.290 nan 0.000 0.535 23 K N 0.027 120.429 120.400 0.003 0.000 2.089 23 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 23 K C 2.330 178.934 176.600 0.007 0.000 1.048 23 K CA 2.416 58.708 56.287 0.008 0.000 0.926 23 K CB -1.401 31.105 32.500 0.010 0.000 0.714 23 K HN 0.318 nan 8.250 nan 0.000 0.448 24 T N -0.352 114.198 114.554 -0.006 0.000 2.674 24 T HA -0.015 4.335 4.350 -0.001 0.000 0.265 24 T C 2.240 176.935 174.700 -0.009 0.000 1.039 24 T CA 1.385 63.478 62.100 -0.012 0.000 1.150 24 T CB -0.732 68.114 68.868 -0.037 0.000 0.864 24 T HN 0.692 nan 8.240 nan 0.000 0.427 25 G N 1.423 110.207 108.800 -0.026 0.000 2.446 25 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 25 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 25 G C 1.525 176.409 174.900 -0.027 0.000 1.168 25 G CA 0.595 45.673 45.100 -0.037 0.000 0.771 25 G HN 0.441 nan 8.290 nan 0.000 0.551 26 L N 0.652 121.863 121.223 -0.020 0.000 2.079 26 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 26 L C 3.380 180.252 176.870 0.003 0.000 1.081 26 L CA 1.029 55.859 54.840 -0.018 0.000 0.752 26 L CB -0.349 41.703 42.059 -0.011 0.000 0.896 26 L HN 0.324 nan 8.230 nan 0.000 0.433 27 A N -0.067 122.780 122.820 0.045 0.000 1.929 27 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 27 A C 2.243 179.918 177.584 0.150 0.000 1.176 27 A CA 1.082 53.199 52.037 0.132 0.000 0.628 27 A CB -0.517 18.574 19.000 0.150 0.000 0.816 27 A HN 0.330 nan 8.150 nan 0.000 0.444 28 L N -0.661 120.609 121.223 0.077 0.000 2.017 28 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 28 L C 2.539 179.426 176.870 0.029 0.000 1.073 28 L CA 1.164 56.044 54.840 0.066 0.000 0.745 28 L CB -0.621 41.454 42.059 0.026 0.000 0.894 28 L HN 0.353 nan 8.230 nan 0.000 0.432 29 L N -0.520 120.693 121.223 -0.017 0.000 2.079 29 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 29 L C 2.821 179.638 176.870 -0.088 0.000 1.081 29 L CA 1.273 56.078 54.840 -0.058 0.000 0.752 29 L CB -0.457 41.556 42.059 -0.075 0.000 0.896 29 L HN 0.250 nan 8.230 nan 0.000 0.433 30 R N -1.234 119.195 120.500 -0.119 0.000 2.119 30 R HA -0.133 4.206 4.340 -0.001 0.000 0.222 30 R C 1.625 177.659 176.300 -0.443 0.000 1.088 30 R CA 1.381 57.293 56.100 -0.314 0.000 0.984 30 R CB 0.114 30.150 30.300 -0.440 0.000 0.884 30 R HN 0.293 nan 8.270 nan 0.000 0.447 31 Y N -1.435 118.880 120.300 0.025 0.000 2.467 31 Y HA 0.286 4.835 4.550 -0.001 0.000 0.259 31 Y C 0.612 176.530 175.900 0.030 0.000 1.084 31 Y CA -0.239 57.890 58.100 0.048 0.000 1.275 31 Y CB 0.529 39.034 38.460 0.075 0.000 1.208 31 Y HN -0.120 nan 8.280 nan 0.000 0.511 32 S N 1.198 116.982 115.700 0.140 0.000 2.531 32 S HA 0.025 4.494 4.470 -0.001 0.000 0.279 32 S C 1.073 175.699 174.600 0.043 0.000 1.305 32 S CA -0.261 57.993 58.200 0.090 0.000 1.058 32 S CB 0.545 63.783 63.200 0.063 0.000 0.899 32 S HN 0.264 nan 8.310 nan 0.000 0.493 33 E N 2.507 122.731 120.200 0.040 0.000 2.489 33 E HA 0.148 4.498 4.350 -0.001 0.000 0.193 33 E C 0.747 177.352 176.600 0.009 0.000 1.057 33 E CA 0.026 56.433 56.400 0.012 0.000 0.866 33 E CB 0.054 29.758 29.700 0.006 0.000 0.916 33 E HN 0.684 nan 8.360 nan 0.000 0.500 34 A N 3.221 126.052 122.820 0.019 0.000 2.445 34 A HA 0.188 4.507 4.320 -0.001 0.000 0.242 34 A C -2.051 175.532 177.584 -0.002 0.000 1.075 34 A CA -0.978 51.068 52.037 0.015 0.000 0.777 34 A CB -0.190 18.826 19.000 0.027 0.000 1.013 34 A HN -0.129 nan 8.150 nan 0.000 0.493 35 P HA 0.177 nan 4.420 nan 0.000 0.263 35 P C -0.725 176.561 177.300 -0.024 0.000 1.601 35 P CA 0.374 63.466 63.100 -0.013 0.000 1.161 35 P CB -0.297 31.401 31.700 -0.003 0.000 1.730 36 I N 3.754 124.297 120.570 -0.045 0.000 2.347 36 I HA -0.031 4.138 4.170 -0.001 0.000 0.294 36 I C 1.845 177.894 176.117 -0.113 0.000 1.090 36 I CA -0.175 61.082 61.300 -0.071 0.000 1.314 36 I CB 1.057 39.008 38.000 -0.081 0.000 1.423 36 I HN 0.139 nan 8.210 nan 0.000 0.503 37 V N 3.364 123.216 119.914 -0.104 0.000 3.174 37 V HA 0.495 4.614 4.120 -0.001 0.000 0.254 37 V C 0.762 176.681 176.094 -0.291 0.000 1.120 37 V CA 0.501 62.710 62.300 -0.152 0.000 1.114 37 V CB -0.224 31.584 31.823 -0.026 0.000 0.756 37 V HN 0.679 nan 8.190 nan 0.000 0.467 38 A N -0.549 122.146 122.820 -0.208 0.000 2.589 38 A HA 0.773 5.093 4.320 -0.001 0.000 0.296 38 A C -1.223 176.259 177.584 -0.171 0.000 1.062 38 A CA -0.392 51.510 52.037 -0.224 0.000 0.686 38 A CB 2.070 21.031 19.000 -0.066 0.000 1.282 38 A HN 0.279 nan 8.150 nan 0.000 0.404 39 V N 2.490 122.292 119.914 -0.186 0.000 2.417 39 V HA 0.447 4.566 4.120 -0.001 0.000 0.291 39 V C -0.463 175.537 176.094 -0.157 0.000 1.024 39 V CA -0.230 61.971 62.300 -0.166 0.000 0.861 39 V CB 1.478 33.200 31.823 -0.168 0.000 0.985 39 V HN 0.687 nan 8.190 nan 0.000 0.436 40 I N 4.579 125.029 120.570 -0.200 0.000 2.307 40 I HA 0.509 4.678 4.170 -0.001 0.000 0.289 40 I C -0.783 175.079 176.117 -0.425 0.000 1.021 40 I CA 0.077 61.217 61.300 -0.267 0.000 1.224 40 I CB 1.220 39.044 38.000 -0.293 0.000 1.376 40 I HN 0.550 nan 8.210 nan 0.000 0.470 41 D N 5.588 125.833 120.400 -0.259 0.000 2.419 41 D HA 0.126 4.765 4.640 -0.001 0.000 0.219 41 D C 0.824 177.158 176.300 0.056 0.000 1.349 41 D CA -0.641 53.276 54.000 -0.138 0.000 0.964 41 D CB 1.210 41.951 40.800 -0.098 0.000 1.463 41 D HN 0.577 nan 8.370 nan 0.000 0.573 42 R N 2.655 123.307 120.500 0.254 0.000 2.120 42 R HA -0.079 4.261 4.340 -0.001 0.000 0.234 42 R C 0.464 176.812 176.300 0.081 0.000 1.123 42 R CA 0.926 57.120 56.100 0.155 0.000 0.975 42 R CB -0.228 30.151 30.300 0.131 0.000 0.866 42 R HN 0.114 nan 8.270 nan 0.000 0.446 43 N N 0.037 118.783 118.700 0.076 0.000 2.494 43 N HA -0.016 4.723 4.740 -0.001 0.000 0.182 43 N C 0.230 175.754 175.510 0.025 0.000 1.076 43 N CA 0.806 53.881 53.050 0.043 0.000 0.908 43 N CB 0.227 38.738 38.487 0.041 0.000 0.967 43 N HN 0.315 nan 8.380 nan 0.000 0.449 44 C N -0.064 119.247 119.300 0.017 0.000 3.512 44 C HA 0.507 4.966 4.460 -0.001 0.000 0.276 44 C C 0.903 175.891 174.990 -0.003 0.000 1.592 44 C CA -1.378 57.641 59.018 0.001 0.000 1.803 44 C CB -1.050 26.682 27.740 -0.014 0.000 2.996 44 C HN 0.301 nan 8.230 nan 0.000 0.590 45 A N 0.715 123.541 122.820 0.009 0.000 2.565 45 A HA 0.401 4.721 4.320 -0.001 0.000 0.237 45 A C 1.535 179.126 177.584 0.012 0.000 1.053 45 A CA 1.521 53.564 52.037 0.010 0.000 0.755 45 A CB -0.511 18.505 19.000 0.027 0.000 0.980 45 A HN 1.776 nan 8.150 nan 0.000 0.506 46 G N 1.276 110.083 108.800 0.011 0.000 2.189 46 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.267 46 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.267 46 G C 0.255 175.163 174.900 0.014 0.000 0.975 46 G CA 0.931 46.043 45.100 0.020 0.000 0.644 46 G HN 1.003 nan 8.290 nan 0.000 0.537 47 Q N -0.012 119.788 119.800 0.001 0.000 2.212 47 Q HA 0.582 4.922 4.340 -0.001 0.000 0.238 47 Q C 0.391 176.388 176.000 -0.006 0.000 0.955 47 Q CA -0.043 55.761 55.803 0.002 0.000 0.906 47 Q CB 1.340 30.077 28.738 -0.002 0.000 1.215 47 Q HN 0.245 nan 8.270 nan 0.000 0.478 48 S N 0.599 116.302 115.700 0.006 0.000 2.505 48 S HA 0.046 4.516 4.470 -0.001 0.000 0.276 48 S C 0.677 175.269 174.600 -0.013 0.000 1.274 48 S CA -0.491 57.715 58.200 0.010 0.000 1.053 48 S CB 0.419 63.635 63.200 0.027 0.000 0.919 48 S HN 0.581 nan 8.310 nan 0.000 0.490 49 L N 6.332 127.532 121.223 -0.038 0.000 2.027 49 L HA 0.098 4.437 4.340 -0.001 0.000 0.206 49 L C 2.530 179.385 176.870 -0.024 0.000 1.074 49 L CA 1.821 56.628 54.840 -0.056 0.000 0.745 49 L CB -0.738 41.257 42.059 -0.107 0.000 0.898 49 L HN 0.854 nan 8.230 nan 0.000 0.433 50 R N -0.420 120.079 120.500 -0.003 0.000 2.091 50 R HA -0.202 4.137 4.340 -0.001 0.000 0.238 50 R C 2.188 178.508 176.300 0.034 0.000 1.136 50 R CA 1.960 58.080 56.100 0.034 0.000 0.959 50 R CB -0.286 30.059 30.300 0.075 0.000 0.856 50 R HN 0.590 nan 8.270 nan 0.000 0.437 51 E N 0.163 120.379 120.200 0.026 0.000 2.046 51 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 51 E C 2.186 178.794 176.600 0.012 0.000 0.982 51 E CA 1.483 57.896 56.400 0.022 0.000 0.800 51 E CB -1.240 28.473 29.700 0.021 0.000 0.756 51 E HN 0.494 nan 8.360 nan 0.000 0.449 52 I N 1.682 122.254 120.570 0.004 0.000 2.252 52 I HA -0.094 4.075 4.170 -0.001 0.000 0.245 52 I C 2.910 179.026 176.117 -0.002 0.000 1.102 52 I CA 2.986 64.285 61.300 -0.001 0.000 1.385 52 I CB -1.326 36.668 38.000 -0.009 0.000 1.064 52 I HN 0.617 nan 8.210 nan 0.000 0.414 53 T N -3.889 110.662 114.554 -0.005 0.000 3.034 53 T HA 0.427 4.776 4.350 -0.001 0.000 0.248 53 T C 1.876 176.577 174.700 0.001 0.000 1.040 53 T CA 1.213 63.309 62.100 -0.007 0.000 1.107 53 T CB 0.331 69.186 68.868 -0.020 0.000 0.932 53 T HN 2.116 nan 8.240 nan 0.000 0.474 54 G N 1.614 110.421 108.800 0.011 0.000 2.195 54 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.246 54 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.246 54 G C 0.056 174.973 174.900 0.029 0.000 0.984 54 G CA 0.014 45.125 45.100 0.020 0.000 0.633 54 G HN 0.660 nan 8.290 nan 0.000 0.525 55 I N 0.651 121.230 120.570 0.015 0.000 2.496 55 I HA 0.243 4.413 4.170 -0.001 0.000 0.285 55 I C 0.557 176.712 176.117 0.063 0.000 1.080 55 I CA -0.732 60.574 61.300 0.010 0.000 1.404 55 I CB 0.672 38.649 38.000 -0.039 0.000 1.403 55 I HN 0.132 nan 8.210 nan 0.000 0.539 56 Y N 8.519 128.779 120.300 -0.066 0.000 2.724 56 Y HA 0.341 4.891 4.550 -0.001 0.000 0.332 56 Y C 0.162 176.036 175.900 -0.043 0.000 1.276 56 Y CA -0.547 57.524 58.100 -0.048 0.000 1.597 56 Y CB -0.352 38.078 38.460 -0.050 0.000 1.584 56 Y HN 0.521 nan 8.280 nan 0.000 0.478 57 R N 2.723 123.061 120.500 -0.270 0.000 2.663 57 R HA 0.275 4.614 4.340 -0.001 0.000 0.267 57 R C -2.362 173.834 176.300 -0.174 0.000 1.038 57 R CA -0.996 54.940 56.100 -0.274 0.000 0.886 57 R CB 0.722 30.918 30.300 -0.173 0.000 1.249 57 R HN 0.328 nan 8.270 nan 0.000 0.463 58 Y N 2.819 122.970 120.300 -0.248 0.000 2.367 58 Y HA 0.559 5.109 4.550 -0.001 0.000 0.342 58 Y C -1.449 174.347 175.900 -0.174 0.000 0.979 58 Y CA -0.254 57.731 58.100 -0.192 0.000 1.161 58 Y CB 1.297 39.650 38.460 -0.178 0.000 1.155 58 Y HN 0.393 nan 8.280 nan 0.000 0.503 59 V N 8.709 128.105 119.914 -0.864 0.000 2.655 59 V HA 0.354 4.473 4.120 -0.001 0.000 0.301 59 V C -2.408 173.208 176.094 -0.798 0.000 1.082 59 V CA -1.803 60.003 62.300 -0.823 0.000 0.899 59 V CB 1.966 33.536 31.823 -0.423 0.000 1.014 59 V HN 0.727 nan 8.190 nan 0.000 0.429 60 P HA 0.253 nan 4.420 nan 0.000 0.271 60 P C -0.360 176.754 177.300 -0.310 0.000 1.220 60 P CA 0.059 62.856 63.100 -0.505 0.000 0.768 60 P CB 0.845 32.222 31.700 -0.538 0.000 0.848 61 I N 3.830 124.293 120.570 -0.180 0.000 2.325 61 I HA 0.229 4.398 4.170 -0.001 0.000 0.291 61 I C 0.923 177.010 176.117 -0.050 0.000 1.019 61 I CA -0.750 60.480 61.300 -0.117 0.000 1.302 61 I CB 0.604 38.551 38.000 -0.089 0.000 1.401 61 I HN 0.324 nan 8.210 nan 0.000 0.485 62 V N 2.295 122.190 119.914 -0.032 0.000 3.019 62 V HA 0.811 4.931 4.120 -0.001 0.000 0.317 62 V C 1.113 177.217 176.094 0.018 0.000 1.094 62 V CA -0.269 62.045 62.300 0.023 0.000 1.000 62 V CB 1.313 33.183 31.823 0.080 0.000 1.060 62 V HN 0.801 nan 8.190 nan 0.000 0.443 63 K N 0.840 121.268 120.400 0.047 0.000 2.283 63 K HA 0.339 4.658 4.320 -0.001 0.000 0.202 63 K C 0.945 177.627 176.600 0.136 0.000 1.048 63 K CA 1.398 57.731 56.287 0.077 0.000 0.948 63 K CB -0.657 31.880 32.500 0.061 0.000 0.742 63 K HN 1.683 nan 8.250 nan 0.000 0.458 64 S N -3.555 112.203 115.700 0.097 0.000 2.655 64 S HA 0.339 4.808 4.470 -0.001 0.000 0.266 64 S C 0.768 175.402 174.600 0.057 0.000 1.149 64 S CA -0.067 58.206 58.200 0.122 0.000 0.818 64 S CB 1.157 64.418 63.200 0.103 0.000 1.130 64 S HN 0.092 nan 8.310 nan 0.000 0.476 65 V N 1.108 121.057 119.914 0.057 0.000 2.343 65 V HA -0.093 4.026 4.120 -0.001 0.000 0.247 65 V C 2.758 178.871 176.094 0.030 0.000 1.051 65 V CA 2.641 64.960 62.300 0.031 0.000 1.036 65 V CB -1.141 30.700 31.823 0.031 0.000 0.654 65 V HN 0.981 nan 8.190 nan 0.000 0.451 66 E N 0.961 121.181 120.200 0.033 0.000 2.049 66 E HA -0.242 4.107 4.350 -0.001 0.000 0.198 66 E C 2.147 178.753 176.600 0.010 0.000 1.007 66 E CA 1.933 58.346 56.400 0.021 0.000 0.809 66 E CB -0.543 29.171 29.700 0.023 0.000 0.749 66 E HN 0.524 nan 8.360 nan 0.000 0.450 67 A N 0.268 123.100 122.820 0.020 0.000 2.019 67 A HA -0.002 4.317 4.320 -0.001 0.000 0.219 67 A C 2.318 179.917 177.584 0.025 0.000 1.164 67 A CA 1.765 53.811 52.037 0.015 0.000 0.644 67 A CB -0.732 18.290 19.000 0.037 0.000 0.805 67 A HN 0.372 nan 8.150 nan 0.000 0.449 68 A N -0.161 122.693 122.820 0.056 0.000 2.014 68 A HA 0.076 4.395 4.320 -0.001 0.000 0.218 68 A C 1.992 179.616 177.584 0.067 0.000 1.163 68 A CA 1.053 53.161 52.037 0.119 0.000 0.652 68 A CB -0.527 18.519 19.000 0.078 0.000 0.808 68 A HN 0.477 nan 8.150 nan 0.000 0.449 69 L N -0.446 120.779 121.223 0.004 0.000 2.129 69 L HA -0.261 4.079 4.340 -0.001 0.000 0.212 69 L C 2.503 179.327 176.870 -0.077 0.000 1.087 69 L CA 1.827 56.656 54.840 -0.018 0.000 0.757 69 L CB -0.606 41.442 42.059 -0.019 0.000 0.896 69 L HN 0.616 nan 8.230 nan 0.000 0.434 70 E N 0.275 120.364 120.200 -0.186 0.000 2.171 70 E HA -0.248 4.101 4.350 -0.001 0.000 0.197 70 E C 1.360 177.687 176.600 -0.455 0.000 0.997 70 E CA 1.500 57.679 56.400 -0.369 0.000 0.810 70 E CB -0.020 29.340 29.700 -0.566 0.000 0.738 70 E HN 0.567 nan 8.360 nan 0.000 0.467 71 Y N 0.488 120.785 120.300 -0.006 0.000 2.470 71 Y HA 0.188 4.737 4.550 -0.001 0.000 0.284 71 Y C 0.063 175.959 175.900 -0.006 0.000 1.188 71 Y CA -0.105 57.991 58.100 -0.006 0.000 1.269 71 Y CB 0.402 38.851 38.460 -0.018 0.000 1.094 71 Y HN -0.186 nan 8.280 nan 0.000 0.518 72 K N -0.239 120.196 120.400 0.058 0.000 3.278 72 K HA -0.178 4.142 4.320 -0.001 0.000 0.270 72 K C -2.832 173.799 176.600 0.053 0.000 0.955 72 K CA 0.246 56.558 56.287 0.041 0.000 0.723 72 K CB -1.664 30.854 32.500 0.029 0.000 1.382 72 K HN 0.347 nan 8.250 nan 0.000 0.461 73 P HA 0.062 nan 4.420 nan 0.000 0.271 73 P C 0.341 177.660 177.300 0.031 0.000 1.218 73 P CA 0.055 63.181 63.100 0.044 0.000 0.780 73 P CB 0.662 32.386 31.700 0.040 0.000 0.901 74 Q N 0.161 119.978 119.800 0.027 0.000 2.378 74 Q HA 0.199 4.538 4.340 -0.001 0.000 0.229 74 Q C -0.073 175.944 176.000 0.029 0.000 0.882 74 Q CA 0.377 56.196 55.803 0.026 0.000 0.936 74 Q CB 0.692 29.444 28.738 0.024 0.000 1.092 74 Q HN 0.243 nan 8.270 nan 0.000 0.535 75 V N 1.326 121.257 119.914 0.029 0.000 2.760 75 V HA 0.305 4.424 4.120 -0.001 0.000 0.309 75 V C -1.388 174.721 176.094 0.024 0.000 1.077 75 V CA -0.897 61.424 62.300 0.036 0.000 0.910 75 V CB 2.233 34.085 31.823 0.049 0.000 1.008 75 V HN 0.053 nan 8.190 nan 0.000 0.424 76 L N 5.679 126.915 121.223 0.022 0.000 2.280 76 L HA 0.686 5.026 4.340 -0.001 0.000 0.287 76 L C -0.492 176.375 176.870 -0.005 0.000 1.023 76 L CA 0.082 54.921 54.840 -0.002 0.000 0.819 76 L CB 1.532 43.586 42.059 -0.008 0.000 1.212 76 L HN 0.479 nan 8.230 nan 0.000 0.420 77 V N 6.574 126.474 119.914 -0.024 0.000 2.427 77 V HA 0.381 4.500 4.120 -0.001 0.000 0.286 77 V C 0.412 176.462 176.094 -0.074 0.000 1.034 77 V CA -0.596 61.684 62.300 -0.034 0.000 0.893 77 V CB 1.575 33.384 31.823 -0.024 0.000 0.982 77 V HN 0.560 nan 8.190 nan 0.000 0.452 78 I N 4.248 124.768 120.570 -0.084 0.000 2.347 78 I HA 0.219 4.388 4.170 -0.001 0.000 0.294 78 I C 1.394 177.455 176.117 -0.093 0.000 1.090 78 I CA 0.387 61.623 61.300 -0.107 0.000 1.314 78 I CB 0.865 38.815 38.000 -0.084 0.000 1.423 78 I HN 0.808 nan 8.210 nan 0.000 0.503 79 G N 7.522 116.260 108.800 -0.102 0.000 3.189 79 G HA2 0.331 4.290 3.960 -0.001 0.000 0.225 79 G HA3 0.331 4.290 3.960 -0.001 0.000 0.225 79 G C 0.435 175.301 174.900 -0.056 0.000 1.159 79 G CA -0.015 45.039 45.100 -0.077 0.000 0.763 79 G HN 0.641 nan 8.290 nan 0.000 0.549 80 I N -3.297 117.246 120.570 -0.045 0.000 2.934 80 I HA 0.904 5.074 4.170 -0.001 0.000 0.306 80 I C -0.717 175.452 176.117 0.087 0.000 1.110 80 I CA -1.722 59.588 61.300 0.016 0.000 1.019 80 I CB 2.611 40.624 38.000 0.022 0.000 1.227 80 I HN -0.069 nan 8.210 nan 0.000 0.434 81 A N 3.661 126.539 122.820 0.097 0.000 2.455 81 A HA 0.883 5.202 4.320 -0.001 0.000 0.300 81 A C -2.818 174.813 177.584 0.079 0.000 1.040 81 A CA -1.250 50.840 52.037 0.088 0.000 0.697 81 A CB 1.263 20.283 19.000 0.035 0.000 1.265 81 A HN 0.653 nan 8.150 nan 0.000 0.407 85 G N -1.982 106.811 108.800 -0.013 0.000 2.354 85 G HA2 0.544 4.504 3.960 -0.001 0.000 0.582 85 G HA3 0.544 4.504 3.960 -0.001 0.000 0.582 85 G C 0.514 175.392 174.900 -0.037 0.000 1.316 85 G CA 0.592 45.674 45.100 -0.030 0.000 0.995 85 G HN 1.923 nan 8.290 nan 0.000 0.573 86 G N -1.225 107.545 108.800 -0.051 0.000 3.199 86 G HA2 0.531 4.490 3.960 -0.001 0.000 0.184 86 G HA3 0.531 4.490 3.960 -0.001 0.000 0.184 86 G C 0.095 174.910 174.900 -0.141 0.000 1.974 86 G CA 0.776 45.846 45.100 -0.050 0.000 0.885 86 G HN 1.491 nan 8.290 nan 0.000 0.575 87 I N 2.419 122.891 120.570 -0.164 0.000 2.354 87 I HA 0.375 4.544 4.170 -0.001 0.000 0.286 87 I C -2.121 173.762 176.117 -0.390 0.000 1.007 87 I CA -1.709 59.362 61.300 -0.382 0.000 1.167 87 I CB 0.528 38.306 38.000 -0.371 0.000 1.320 87 I HN 0.230 nan 8.210 nan 0.000 0.458 88 P HA 0.163 nan 4.420 nan 0.000 0.269 88 P C 0.262 177.466 177.300 -0.161 0.000 1.217 88 P CA -0.047 62.827 63.100 -0.376 0.000 0.783 88 P CB 0.689 32.104 31.700 -0.474 0.000 0.898 89 D N 0.176 120.615 120.400 0.065 0.000 2.178 89 D HA -0.137 4.502 4.640 -0.001 0.000 0.202 89 D C 1.133 177.603 176.300 0.284 0.000 0.974 89 D CA 1.180 55.346 54.000 0.277 0.000 0.841 89 D CB -0.411 40.503 40.800 0.189 0.000 0.953 89 D HN 0.514 nan 8.370 nan 0.000 0.478 90 D N -0.671 119.831 120.400 0.170 0.000 2.363 90 D HA -0.167 4.472 4.640 -0.001 0.000 0.220 90 D C 1.349 177.771 176.300 0.204 0.000 0.994 90 D CA 0.413 54.509 54.000 0.160 0.000 0.890 90 D CB -0.571 40.275 40.800 0.076 0.000 0.906 90 D HN 0.216 nan 8.370 nan 0.000 0.530 91 Y N -0.033 120.203 120.300 -0.106 0.000 2.263 91 Y HA 0.012 4.562 4.550 -0.001 0.000 0.292 91 Y C 1.845 177.650 175.900 -0.159 0.000 1.130 91 Y CA -0.114 57.872 58.100 -0.190 0.000 1.179 91 Y CB -0.955 37.280 38.460 -0.375 0.000 0.998 91 Y HN 0.019 nan 8.280 nan 0.000 0.532 92 W N -0.208 121.200 121.300 0.181 0.000 2.318 92 W HA -0.260 4.399 4.660 -0.001 0.000 0.313 92 W C 2.850 179.413 176.519 0.074 0.000 1.221 92 W CA 2.179 59.587 57.345 0.104 0.000 1.266 92 W CB -1.071 28.430 29.460 0.068 0.000 1.150 92 W HN 0.016 nan 8.180 nan 0.000 0.496 93 I N 0.115 120.849 120.570 0.273 0.000 2.163 93 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 93 I C 2.162 178.349 176.117 0.117 0.000 1.085 93 I CA 2.573 63.971 61.300 0.163 0.000 1.347 93 I CB -1.295 36.773 38.000 0.113 0.000 1.044 93 I HN 0.033 nan 8.210 nan 0.000 0.408 94 E N 0.452 120.709 120.200 0.093 0.000 2.051 94 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 94 E C 2.457 179.088 176.600 0.052 0.000 0.991 94 E CA 1.622 58.059 56.400 0.062 0.000 0.799 94 E CB -0.839 28.886 29.700 0.042 0.000 0.748 94 E HN 0.613 nan 8.360 nan 0.000 0.449 95 L N 1.140 122.399 121.223 0.058 0.000 1.994 95 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 95 L C 2.981 179.909 176.870 0.097 0.000 1.071 95 L CA 2.583 57.461 54.840 0.063 0.000 0.745 95 L CB -1.783 40.316 42.059 0.067 0.000 0.892 95 L HN 0.449 nan 8.230 nan 0.000 0.431 96 K N -0.920 119.562 120.400 0.137 0.000 2.057 96 K HA -0.248 4.072 4.320 -0.001 0.000 0.207 96 K C 2.130 178.779 176.600 0.081 0.000 1.049 96 K CA 2.170 58.529 56.287 0.121 0.000 0.931 96 K CB -1.730 30.852 32.500 0.136 0.000 0.714 96 K HN 0.599 nan 8.250 nan 0.000 0.440 97 T N 0.448 115.046 114.554 0.073 0.000 2.788 97 T HA 0.004 4.354 4.350 -0.001 0.000 0.268 97 T C 2.347 177.073 174.700 0.044 0.000 1.044 97 T CA 1.376 63.508 62.100 0.053 0.000 1.139 97 T CB -0.406 68.493 68.868 0.050 0.000 0.867 97 T HN 0.645 nan 8.240 nan 0.000 0.454 98 A N 1.108 123.954 122.820 0.044 0.000 1.872 98 A HA 0.108 4.427 4.320 -0.001 0.000 0.214 98 A C 2.296 179.904 177.584 0.039 0.000 1.187 98 A CA 0.964 53.022 52.037 0.035 0.000 0.614 98 A CB -0.757 18.260 19.000 0.027 0.000 0.826 98 A HN 0.448 nan 8.150 nan 0.000 0.442 99 L N -0.748 120.505 121.223 0.049 0.000 2.046 99 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 99 L C 2.851 179.747 176.870 0.043 0.000 1.077 99 L CA 1.564 56.435 54.840 0.051 0.000 0.747 99 L CB -0.593 41.505 42.059 0.065 0.000 0.896 99 L HN 0.469 nan 8.230 nan 0.000 0.432 100 Q N -0.327 119.499 119.800 0.044 0.000 2.226 100 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 100 Q C 1.930 177.947 176.000 0.028 0.000 0.975 100 Q CA 1.359 57.184 55.803 0.036 0.000 0.866 100 Q CB -0.174 28.585 28.738 0.036 0.000 0.915 100 Q HN 0.546 nan 8.270 nan 0.000 0.440 101 A N 0.450 123.286 122.820 0.028 0.000 2.302 101 A HA 0.401 4.720 4.320 -0.001 0.000 0.219 101 A C 0.857 178.454 177.584 0.022 0.000 1.243 101 A CA 0.595 52.645 52.037 0.022 0.000 0.856 101 A CB -0.547 18.465 19.000 0.020 0.000 0.893 101 A HN 0.369 nan 8.150 nan 0.000 0.491 105 L N 1.817 123.088 121.223 0.080 0.000 2.346 105 L HA 0.831 5.170 4.340 -0.001 0.000 0.276 105 L C -0.438 176.499 176.870 0.111 0.000 1.006 105 L CA -0.725 54.157 54.840 0.071 0.000 0.817 105 L CB 1.135 43.228 42.059 0.056 0.000 1.272 105 L HN 0.668 nan 8.230 nan 0.000 0.421 106 V N 1.944 121.906 119.914 0.080 0.000 2.350 106 V HA 0.425 4.544 4.120 -0.001 0.000 0.285 106 V C -0.262 175.793 176.094 -0.066 0.000 1.014 106 V CA -0.624 61.720 62.300 0.072 0.000 0.831 106 V CB 1.549 33.445 31.823 0.122 0.000 1.000 106 V HN 0.873 nan 8.190 nan 0.000 0.433 107 N N 3.750 122.370 118.700 -0.133 0.000 2.469 107 N HA 0.443 5.182 4.740 -0.001 0.000 0.253 107 N C 0.853 176.215 175.510 -0.246 0.000 0.970 107 N CA 0.018 52.979 53.050 -0.149 0.000 0.940 107 N CB 1.874 40.307 38.487 -0.090 0.000 1.128 107 N HN 0.640 nan 8.380 nan 0.000 0.503 108 G N 2.821 111.496 108.800 -0.209 0.000 3.088 108 G HA2 0.135 4.094 3.960 -0.001 0.000 0.217 108 G HA3 0.135 4.094 3.960 -0.001 0.000 0.217 108 G C 0.501 175.278 174.900 -0.205 0.000 1.159 108 G CA -0.119 44.840 45.100 -0.235 0.000 0.760 108 G HN 0.478 nan 8.290 nan 0.000 0.550 109 L N -0.127 121.009 121.223 -0.145 0.000 2.464 109 L HA 0.208 4.547 4.340 -0.001 0.000 0.264 109 L C 1.713 178.504 176.870 -0.131 0.000 1.199 109 L CA -0.923 53.850 54.840 -0.112 0.000 0.818 109 L CB 0.560 42.590 42.059 -0.047 0.000 1.102 109 L HN 0.106 nan 8.230 nan 0.000 0.473 110 H N 0.256 119.299 119.070 -0.046 0.000 2.387 110 H HA -0.053 4.503 4.556 -0.001 0.000 0.299 110 H C 0.268 175.579 175.328 -0.027 0.000 1.090 110 H CA 0.913 56.940 56.048 -0.036 0.000 1.332 110 H CB 0.066 29.812 29.762 -0.027 0.000 1.386 110 H HN 0.539 nan 8.280 nan 0.000 0.516 111 T N 4.899 119.504 114.554 0.087 0.000 2.779 111 T HA 0.131 4.480 4.350 -0.001 0.000 0.296 111 T C -2.290 172.427 174.700 0.029 0.000 0.938 111 T CA -1.227 60.904 62.100 0.052 0.000 1.119 111 T CB 1.590 70.477 68.868 0.031 0.000 0.891 111 T HN 0.197 nan 8.240 nan 0.000 0.526 112 P HA 0.283 nan 4.420 nan 0.000 0.281 112 P C -0.016 177.320 177.300 0.060 0.000 1.252 112 P CA -0.415 62.708 63.100 0.038 0.000 0.778 112 P CB 1.003 32.731 31.700 0.047 0.000 0.895 113 L N 2.011 123.266 121.223 0.054 0.000 2.693 113 L HA 0.191 4.531 4.340 -0.001 0.000 0.235 113 L C 2.237 179.166 176.870 0.099 0.000 1.127 113 L CA 0.251 55.143 54.840 0.086 0.000 0.914 113 L CB -0.297 41.792 42.059 0.051 0.000 1.193 113 L HN 0.309 nan 8.230 nan 0.000 0.502 114 A N 0.753 123.625 122.820 0.086 0.000 2.015 114 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 114 A C 1.093 178.726 177.584 0.083 0.000 1.163 114 A CA 1.334 53.425 52.037 0.089 0.000 0.646 114 A CB -0.493 18.563 19.000 0.094 0.000 0.806 114 A HN 0.536 nan 8.150 nan 0.000 0.448 115 N N -0.482 118.266 118.700 0.081 0.000 2.610 115 N HA 0.393 5.133 4.740 -0.001 0.000 0.309 115 N C -1.107 174.449 175.510 0.077 0.000 1.536 115 N CA -0.074 53.018 53.050 0.070 0.000 0.954 115 N CB 0.797 39.319 38.487 0.058 0.000 1.310 115 N HN 0.316 nan 8.380 nan 0.000 0.502 116 I N 0.876 121.504 120.570 0.097 0.000 2.328 116 I HA 0.253 4.422 4.170 -0.001 0.000 0.287 116 I C -1.504 174.658 176.117 0.075 0.000 1.012 116 I CA -2.287 59.076 61.300 0.104 0.000 1.195 116 I CB 1.816 39.930 38.000 0.190 0.000 1.350 116 I HN -0.073 nan 8.210 nan 0.000 0.464 117 P HA -0.219 nan 4.420 nan 0.000 0.217 117 P C 0.873 178.188 177.300 0.025 0.000 1.158 117 P CA 1.488 64.603 63.100 0.025 0.000 0.887 117 P CB 0.223 31.926 31.700 0.006 0.000 0.792 118 D N -1.392 119.015 120.400 0.012 0.000 2.178 118 D HA -0.080 4.559 4.640 -0.001 0.000 0.201 118 D C 2.021 178.359 176.300 0.064 0.000 0.980 118 D CA 0.926 54.933 54.000 0.011 0.000 0.842 118 D CB -0.485 40.286 40.800 -0.049 0.000 0.948 118 D HN 0.206 nan 8.370 nan 0.000 0.472 119 L N 0.509 121.796 121.223 0.107 0.000 2.068 119 L HA -0.070 4.269 4.340 -0.001 0.000 0.204 119 L C 2.038 178.961 176.870 0.090 0.000 1.076 119 L CA 0.638 55.556 54.840 0.131 0.000 0.753 119 L CB -0.415 41.751 42.059 0.178 0.000 0.910 119 L HN -0.075 nan 8.230 nan 0.000 0.439 120 N N 0.753 119.499 118.700 0.076 0.000 2.205 120 N HA -0.169 4.570 4.740 -0.001 0.000 0.186 120 N C 1.761 177.299 175.510 0.046 0.000 1.015 120 N CA 1.528 54.613 53.050 0.058 0.000 0.862 120 N CB -0.235 38.282 38.487 0.051 0.000 0.986 120 N HN 0.313 nan 8.380 nan 0.000 0.429 121 A N 0.223 123.068 122.820 0.042 0.000 2.066 121 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 121 A C 2.110 179.715 177.584 0.035 0.000 1.157 121 A CA 0.662 52.719 52.037 0.032 0.000 0.670 121 A CB -0.264 18.751 19.000 0.024 0.000 0.804 121 A HN 0.229 nan 8.150 nan 0.000 0.453 122 L N -1.181 120.069 121.223 0.046 0.000 2.513 122 L HA 0.221 4.561 4.340 -0.001 0.000 0.222 122 L C 0.467 177.364 176.870 0.046 0.000 1.096 122 L CA -0.352 54.516 54.840 0.047 0.000 0.857 122 L CB -0.087 42.008 42.059 0.059 0.000 1.026 122 L HN 0.291 nan 8.230 nan 0.000 0.469 123 L N 1.767 123.020 121.223 0.049 0.000 2.530 123 L HA 0.065 4.404 4.340 -0.001 0.000 0.273 123 L C 0.421 177.312 176.870 0.036 0.000 1.141 123 L CA 0.573 55.441 54.840 0.047 0.000 0.905 123 L CB 0.154 42.243 42.059 0.051 0.000 1.202 123 L HN 0.141 nan 8.230 nan 0.000 0.473 124 Q N 5.829 125.648 119.800 0.033 0.000 2.382 124 Q HA 0.309 4.648 4.340 -0.001 0.000 0.229 124 Q C -2.067 173.947 176.000 0.024 0.000 1.006 124 Q CA -1.732 54.086 55.803 0.026 0.000 0.916 124 Q CB 0.207 28.959 28.738 0.024 0.000 1.235 124 Q HN 0.513 nan 8.270 nan 0.000 0.512 125 P HA 0.012 nan 4.420 nan 0.000 0.268 125 P C 0.291 177.600 177.300 0.015 0.000 1.204 125 P CA 0.781 63.890 63.100 0.016 0.000 0.768 125 P CB 0.495 32.202 31.700 0.013 0.000 0.842 126 G N 0.945 109.753 108.800 0.013 0.000 2.213 126 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.236 126 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.236 126 G C 0.061 174.969 174.900 0.014 0.000 0.991 126 G CA -0.335 44.772 45.100 0.011 0.000 0.629 126 G HN 0.533 nan 8.290 nan 0.000 0.517 127 Q N 0.077 119.890 119.800 0.021 0.000 2.215 127 Q HA 0.789 5.128 4.340 -0.001 0.000 0.256 127 Q C 0.445 176.466 176.000 0.035 0.000 0.972 127 Q CA -0.081 55.739 55.803 0.028 0.000 0.889 127 Q CB 2.066 30.824 28.738 0.034 0.000 1.281 127 Q HN 1.271 nan 8.270 nan 0.000 0.456 128 L N -2.028 119.222 121.223 0.046 0.000 2.409 128 L HA 0.756 5.096 4.340 -0.001 0.000 0.255 128 L C -0.758 176.169 176.870 0.095 0.000 1.027 128 L CA -1.013 53.863 54.840 0.061 0.000 0.834 128 L CB 1.288 43.374 42.059 0.044 0.000 1.426 128 L HN 0.662 nan 8.230 nan 0.000 0.411 129 I N 1.503 122.142 120.570 0.114 0.000 2.390 129 I HA 0.372 4.541 4.170 -0.001 0.000 0.283 129 I C -1.240 175.009 176.117 0.220 0.000 1.016 129 I CA -0.097 61.287 61.300 0.140 0.000 1.151 129 I CB 1.508 39.572 38.000 0.107 0.000 1.293 129 I HN 0.861 nan 8.210 nan 0.000 0.458 130 W N 7.586 128.894 121.300 0.014 0.000 2.308 130 W HA 0.351 5.011 4.660 -0.001 0.000 0.311 130 W C -0.397 176.127 176.519 0.007 0.000 1.088 130 W CA -0.962 56.390 57.345 0.011 0.000 1.309 130 W CB 0.618 30.084 29.460 0.009 0.000 1.229 130 W HN 0.376 nan 8.180 nan 0.000 0.427 131 D N 5.647 126.082 120.400 0.059 0.000 2.453 131 D HA 0.016 4.655 4.640 -0.001 0.000 0.223 131 D C 1.436 177.536 176.300 -0.334 0.000 1.183 131 D CA 0.153 54.074 54.000 -0.131 0.000 0.933 131 D CB 1.240 42.041 40.800 0.002 0.000 1.038 131 D HN 0.239 nan 8.370 nan 0.000 0.513 132 V N 2.837 122.320 119.914 -0.718 0.000 2.392 132 V HA -0.250 3.869 4.120 -0.001 0.000 0.249 132 V C 2.197 178.105 176.094 -0.310 0.000 1.059 132 V CA 1.576 63.403 62.300 -0.788 0.000 1.051 132 V CB -0.279 31.019 31.823 -0.876 0.000 0.658 132 V HN 0.420 nan 8.190 nan 0.000 0.455 133 R N -0.124 120.235 120.500 -0.235 0.000 2.313 133 R HA 0.053 4.393 4.340 -0.001 0.000 0.199 133 R C 1.015 177.289 176.300 -0.043 0.000 0.958 133 R CA -0.092 55.923 56.100 -0.140 0.000 1.047 133 R CB -0.050 30.133 30.300 -0.194 0.000 0.955 133 R HN 0.409 nan 8.270 nan 0.000 0.481 134 K N 2.262 122.653 120.400 -0.016 0.000 2.451 134 K HA -0.074 4.245 4.320 -0.001 0.000 0.280 134 K C -0.171 176.452 176.600 0.037 0.000 1.020 134 K CA 0.179 56.484 56.287 0.030 0.000 1.008 134 K CB 0.487 33.024 32.500 0.061 0.000 0.917 134 K HN 0.029 nan 8.250 nan 0.000 0.478 135 E N 5.001 125.222 120.200 0.035 0.000 2.413 135 E HA 0.063 4.412 4.350 -0.001 0.000 0.263 135 E C -2.053 174.558 176.600 0.019 0.000 1.015 135 E CA -1.634 54.783 56.400 0.029 0.000 0.916 135 E CB 0.557 30.274 29.700 0.028 0.000 0.947 135 E HN 0.377 nan 8.360 nan 0.000 0.440 136 P HA 0.100 nan 4.420 nan 0.000 0.272 136 P C -1.259 176.021 177.300 -0.032 0.000 1.230 136 P CA -0.250 62.853 63.100 0.005 0.000 0.788 136 P CB 0.930 32.636 31.700 0.009 0.000 0.949 137 A N 1.699 124.500 122.820 -0.033 0.000 2.271 137 A HA 0.380 4.699 4.320 -0.001 0.000 0.288 137 A C 0.329 177.864 177.584 -0.081 0.000 1.094 137 A CA -0.488 51.513 52.037 -0.061 0.000 0.828 137 A CB -0.307 18.670 19.000 -0.038 0.000 1.091 137 A HN 0.713 nan 8.150 nan 0.000 0.493 138 N N -1.114 117.520 118.700 -0.110 0.000 2.740 138 N HA -0.130 4.610 4.740 -0.001 0.000 0.248 138 N C -0.772 174.666 175.510 -0.121 0.000 1.062 138 N CA 0.831 53.817 53.050 -0.106 0.000 0.704 138 N CB -1.521 36.929 38.487 -0.062 0.000 0.968 138 N HN 0.600 nan 8.380 nan 0.000 0.547 139 L N 0.018 121.114 121.223 -0.212 0.000 2.375 139 L HA 0.342 4.681 4.340 -0.001 0.000 0.271 139 L C 0.902 177.688 176.870 -0.140 0.000 1.107 139 L CA -0.074 54.659 54.840 -0.179 0.000 0.806 139 L CB 0.748 42.671 42.059 -0.227 0.000 1.146 139 L HN -0.003 nan 8.230 nan 0.000 0.447 140 D N 0.612 121.044 120.400 0.052 0.000 2.414 140 D HA 0.365 5.004 4.640 -0.001 0.000 0.241 140 D C -0.687 175.785 176.300 0.286 0.000 1.008 140 D CA -0.408 53.688 54.000 0.160 0.000 1.001 140 D CB 2.632 43.482 40.800 0.084 0.000 1.277 140 D HN 0.029 nan 8.370 nan 0.000 0.538 141 V N 1.246 121.302 119.914 0.236 0.000 2.555 141 V HA 0.316 4.435 4.120 -0.001 0.000 0.286 141 V C 0.739 176.882 176.094 0.082 0.000 1.044 141 V CA -0.523 61.855 62.300 0.130 0.000 1.026 141 V CB 0.854 32.703 31.823 0.045 0.000 0.981 141 V HN 0.663 nan 8.190 nan 0.000 0.480 142 A N 4.358 127.214 122.820 0.059 0.000 2.507 142 A HA 0.391 4.710 4.320 -0.001 0.000 0.235 142 A C 1.000 178.606 177.584 0.037 0.000 1.070 142 A CA 0.515 52.575 52.037 0.038 0.000 0.768 142 A CB 0.186 19.194 19.000 0.015 0.000 1.011 142 A HN 1.323 nan 8.150 nan 0.000 0.502 143 S N 0.197 115.919 115.700 0.037 0.000 2.937 143 S HA 0.456 4.926 4.470 -0.001 0.000 0.252 143 S C 1.014 175.648 174.600 0.056 0.000 1.022 143 S CA 0.710 58.938 58.200 0.047 0.000 1.079 143 S CB -0.102 63.122 63.200 0.039 0.000 1.035 143 S HN 2.610 nan 8.310 nan 0.000 0.594 144 G N 1.202 110.029 108.800 0.045 0.000 2.153 144 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.252 144 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.252 144 G C 1.061 175.982 174.900 0.035 0.000 0.994 144 G CA 0.122 45.251 45.100 0.048 0.000 0.698 144 G HN 1.286 nan 8.290 nan 0.000 0.521 145 A N -0.030 122.804 122.820 0.023 0.000 1.978 145 A HA 0.286 4.606 4.320 -0.001 0.000 0.220 145 A C 2.817 180.407 177.584 0.011 0.000 1.170 145 A CA 2.413 54.460 52.037 0.018 0.000 0.636 145 A CB -0.715 18.293 19.000 0.014 0.000 0.810 145 A HN 1.887 nan 8.150 nan 0.000 0.448 146 A N 0.813 123.633 122.820 0.001 0.000 2.024 146 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 146 A C 2.156 179.739 177.584 -0.002 0.000 1.164 146 A CA 1.614 53.647 52.037 -0.006 0.000 0.643 146 A CB -0.602 18.384 19.000 -0.023 0.000 0.806 146 A HN 0.761 nan 8.150 nan 0.000 0.451 147 R N 0.125 120.629 120.500 0.007 0.000 2.193 147 R HA -0.110 4.229 4.340 -0.001 0.000 0.229 147 R C 1.514 177.823 176.300 0.015 0.000 1.110 147 R CA 1.901 58.011 56.100 0.016 0.000 0.988 147 R CB -1.251 29.073 30.300 0.041 0.000 0.871 147 R HN 0.478 nan 8.270 nan 0.000 0.458 148 T N -1.316 113.247 114.554 0.015 0.000 3.129 148 T HA 0.236 4.586 4.350 -0.001 0.000 0.251 148 T C 0.761 175.468 174.700 0.012 0.000 1.117 148 T CA -0.228 61.881 62.100 0.014 0.000 1.034 148 T CB -0.087 68.790 68.868 0.015 0.000 0.968 148 T HN 0.085 nan 8.240 nan 0.000 0.526 149 L N 2.357 123.586 121.223 0.011 0.000 2.375 149 L HA 0.364 4.703 4.340 -0.001 0.000 0.271 149 L C -0.827 176.050 176.870 0.012 0.000 1.107 149 L CA -2.124 52.724 54.840 0.014 0.000 0.806 149 L CB 1.111 43.180 42.059 0.016 0.000 1.146 149 L HN -0.043 nan 8.230 nan 0.000 0.447 150 P HA 0.000 nan 4.420 nan 0.000 0.235 150 P C 0.240 177.546 177.300 0.010 0.000 1.177 150 P CA 0.059 63.169 63.100 0.015 0.000 0.785 150 P CB -0.017 31.697 31.700 0.023 0.000 0.885 151 C N 0.221 119.530 119.300 0.015 0.000 2.500 151 C HA 0.515 4.975 4.460 -0.001 0.000 0.367 151 C C 0.938 175.903 174.990 -0.042 0.000 1.283 151 C CA -1.410 57.609 59.018 0.002 0.000 2.456 151 C CB 0.097 27.860 27.740 0.038 0.000 2.457 151 C HN 0.054 nan 8.230 nan 0.000 0.632 152 R N 0.760 121.208 120.500 -0.085 0.000 2.539 152 R HA 0.428 4.767 4.340 -0.001 0.000 0.275 152 R C -0.160 176.054 176.300 -0.143 0.000 1.077 152 R CA 0.122 56.147 56.100 -0.125 0.000 1.097 152 R CB 0.510 30.701 30.300 -0.182 0.000 1.018 152 R HN 0.720 nan 8.270 nan 0.000 0.483 153 R N 1.809 122.228 120.500 -0.135 0.000 2.467 153 R HA 0.281 4.621 4.340 -0.001 0.000 0.299 153 R C -1.256 174.956 176.300 -0.148 0.000 1.120 153 R CA -0.529 55.486 56.100 -0.143 0.000 0.940 153 R CB 1.756 31.998 30.300 -0.097 0.000 1.161 153 R HN 0.252 nan 8.270 nan 0.000 0.506 154 V N 4.646 124.444 119.914 -0.193 0.000 2.398 154 V HA 0.376 4.496 4.120 -0.001 0.000 0.286 154 V C -0.510 175.519 176.094 -0.107 0.000 1.026 154 V CA -0.854 61.360 62.300 -0.144 0.000 0.868 154 V CB 1.592 33.324 31.823 -0.151 0.000 0.982 154 V HN 0.472 nan 8.190 nan 0.000 0.443 155 L N 5.547 126.717 121.223 -0.089 0.000 2.341 155 L HA 0.734 5.074 4.340 -0.001 0.000 0.278 155 L C 0.451 177.270 176.870 -0.084 0.000 1.005 155 L CA 0.175 54.963 54.840 -0.087 0.000 0.818 155 L CB 2.167 44.174 42.059 -0.087 0.000 1.259 155 L HN 0.814 nan 8.230 nan 0.000 0.418 156 T N 2.913 117.421 114.554 -0.077 0.000 2.817 156 T HA 0.652 5.001 4.350 -0.001 0.000 0.293 156 T C -0.000 174.626 174.700 -0.123 0.000 0.964 156 T CA -0.447 61.601 62.100 -0.086 0.000 1.085 156 T CB 0.960 69.796 68.868 -0.054 0.000 0.921 156 T HN 0.683 nan 8.240 nan 0.000 0.502 157 V N -0.149 119.643 119.914 -0.204 0.000 3.046 157 V HA 1.067 5.186 4.120 -0.001 0.000 0.316 157 V C 0.115 176.043 176.094 -0.277 0.000 1.104 157 V CA -0.813 61.296 62.300 -0.317 0.000 1.006 157 V CB 1.648 33.042 31.823 -0.714 0.000 1.058 157 V HN 1.287 nan 8.190 nan 0.000 0.440 158 G N -0.073 108.620 108.800 -0.178 0.000 2.690 158 G HA2 0.539 4.498 3.960 -0.001 0.000 0.291 158 G HA3 0.539 4.498 3.960 -0.001 0.000 0.291 158 G C 0.274 175.249 174.900 0.125 0.000 1.403 158 G CA 0.127 45.214 45.100 -0.023 0.000 0.864 158 G HN 1.323 nan 8.290 nan 0.000 0.480 159 T N -2.595 112.055 114.554 0.161 0.000 3.118 159 T HA 0.240 4.590 4.350 -0.001 0.000 0.260 159 T C 0.342 175.149 174.700 0.178 0.000 1.139 159 T CA 1.134 63.356 62.100 0.204 0.000 1.085 159 T CB 0.107 69.134 68.868 0.266 0.000 0.934 159 T HN 0.509 nan 8.240 nan 0.000 0.518 163 I N -4.616 115.969 120.570 0.024 0.000 4.240 163 I HA 0.633 4.803 4.170 -0.001 0.000 0.331 163 I C 0.966 177.097 176.117 0.023 0.000 1.381 163 I CA 0.291 61.602 61.300 0.018 0.000 1.136 163 I CB 1.109 39.119 38.000 0.016 0.000 1.137 163 I HN 0.888 nan 8.210 nan 0.000 0.411 164 G N 1.905 110.720 108.800 0.025 0.000 2.145 164 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.145 164 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.145 164 G C 0.084 174.985 174.900 0.001 0.000 1.017 164 G CA -0.393 44.723 45.100 0.026 0.000 0.682 164 G HN 0.372 nan 8.290 nan 0.000 0.504 168 T N 2.669 117.155 114.554 -0.112 0.000 2.777 168 T HA -0.031 4.319 4.350 -0.001 0.000 0.266 168 T C 1.876 176.496 174.700 -0.134 0.000 1.040 168 T CA 1.954 64.001 62.100 -0.089 0.000 1.141 168 T CB -0.325 68.521 68.868 -0.036 0.000 0.868 168 T HN 0.348 nan 8.240 nan 0.000 0.444 169 S N 1.434 117.069 115.700 -0.109 0.000 2.368 169 S HA 0.009 4.478 4.470 -0.001 0.000 0.225 169 S C 2.053 176.484 174.600 -0.282 0.000 1.030 169 S CA 0.899 59.067 58.200 -0.053 0.000 0.999 169 S CB -0.523 62.759 63.200 0.136 0.000 0.844 169 S HN 0.339 nan 8.310 nan 0.000 0.459 170 L N 1.415 122.293 121.223 -0.575 0.000 2.012 170 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 170 L C 2.752 178.776 176.870 -1.410 0.000 1.073 170 L CA 1.197 55.287 54.840 -1.250 0.000 0.748 170 L CB -0.571 40.548 42.059 -1.567 0.000 0.891 170 L HN 0.260 nan 8.230 nan 0.000 0.431 171 E N 0.177 119.896 120.200 -0.802 0.000 2.077 171 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 171 E C 2.354 178.834 176.600 -0.201 0.000 0.989 171 E CA 1.134 57.353 56.400 -0.303 0.000 0.800 171 E CB -0.268 29.398 29.700 -0.056 0.000 0.746 171 E HN 0.492 nan 8.360 nan 0.000 0.452 172 L N 0.280 121.355 121.223 -0.247 0.000 2.046 172 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 172 L C 2.676 179.310 176.870 -0.394 0.000 1.077 172 L CA 1.387 56.117 54.840 -0.184 0.000 0.747 172 L CB -0.526 41.493 42.059 -0.067 0.000 0.896 172 L HN 0.197 nan 8.230 nan 0.000 0.432 173 H N -0.780 117.765 119.070 -0.875 0.000 2.321 173 H HA -0.213 4.343 4.556 -0.001 0.000 0.300 173 H C 1.946 177.152 175.328 -0.203 0.000 1.087 173 H CA 1.814 57.376 56.048 -0.810 0.000 1.319 173 H CB -0.116 29.225 29.762 -0.701 0.000 1.379 173 H HN 0.211 nan 8.280 nan 0.000 0.501 174 W N 0.750 121.841 121.300 -0.349 0.000 2.358 174 W HA -0.000 4.660 4.660 -0.000 0.000 0.303 174 W C 2.827 179.249 176.519 -0.161 0.000 1.208 174 W CA 1.301 58.469 57.345 -0.294 0.000 1.274 174 W CB -1.343 28.024 29.460 -0.155 0.000 1.138 174 W HN 0.431 nan 8.180 nan 0.000 0.515 175 A N 0.710 123.606 122.820 0.127 0.000 1.902 175 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 175 A C 2.274 179.949 177.584 0.151 0.000 1.181 175 A CA 2.877 54.986 52.037 0.121 0.000 0.623 175 A CB -1.122 17.945 19.000 0.111 0.000 0.818 175 A HN 0.140 nan 8.150 nan 0.000 0.443 176 A N -0.354 122.564 122.820 0.163 0.000 1.902 176 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 176 A C 2.130 179.904 177.584 0.317 0.000 1.181 176 A CA 1.889 54.140 52.037 0.356 0.000 0.623 176 A CB -0.458 18.764 19.000 0.370 0.000 0.818 176 A HN 0.533 nan 8.150 nan 0.000 0.443 177 K N -0.598 119.873 120.400 0.119 0.000 2.063 177 K HA -0.072 4.248 4.320 -0.001 0.000 0.208 177 K C 1.856 178.489 176.600 0.056 0.000 1.048 177 K CA 1.467 57.800 56.287 0.077 0.000 0.928 177 K CB -0.373 32.112 32.500 -0.024 0.000 0.713 177 K HN 0.480 nan 8.250 nan 0.000 0.442 178 L N 0.377 121.630 121.223 0.051 0.000 2.131 178 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 178 L C 2.185 179.051 176.870 -0.007 0.000 1.092 178 L CA 1.142 55.995 54.840 0.022 0.000 0.759 178 L CB -0.199 41.880 42.059 0.034 0.000 0.903 178 L HN 0.116 nan 8.230 nan 0.000 0.435 179 R N -0.209 120.296 120.500 0.009 0.000 2.307 179 R HA 0.048 4.387 4.340 -0.001 0.000 0.199 179 R C 1.209 177.291 176.300 -0.364 0.000 1.000 179 R CA 0.638 56.670 56.100 -0.114 0.000 1.023 179 R CB 0.051 30.360 30.300 0.014 0.000 0.908 179 R HN 0.468 nan 8.270 nan 0.000 0.473 180 G N -0.141 108.508 108.800 -0.252 0.000 2.134 180 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.209 180 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.209 180 G C -0.437 174.306 174.900 -0.262 0.000 0.993 180 G CA -0.459 44.482 45.100 -0.264 0.000 0.669 180 G HN 0.239 nan 8.290 nan 0.000 0.519 181 W N 0.076 121.419 121.300 0.072 0.000 2.303 181 W HA 0.721 5.381 4.660 -0.001 0.000 0.334 181 W C 1.018 177.616 176.519 0.131 0.000 1.197 181 W CA -1.134 56.268 57.345 0.095 0.000 1.262 181 W CB 0.614 30.142 29.460 0.114 0.000 1.153 181 W HN 0.012 nan 8.180 nan 0.000 0.596 182 R N 2.038 122.786 120.500 0.414 0.000 2.272 182 R HA 0.258 4.597 4.340 -0.001 0.000 0.334 182 R C -0.114 176.506 176.300 0.533 0.000 1.117 182 R CA -0.054 56.267 56.100 0.368 0.000 0.966 182 R CB 0.687 31.103 30.300 0.193 0.000 1.049 182 R HN 0.275 nan 8.270 nan 0.000 0.477 183 S N 2.260 118.299 115.700 0.565 0.000 2.503 183 S HA 0.565 5.034 4.470 -0.001 0.000 0.301 183 S C -1.143 173.710 174.600 0.421 0.000 1.087 183 S CA -0.820 57.703 58.200 0.537 0.000 1.042 183 S CB 1.046 64.584 63.200 0.564 0.000 1.043 183 S HN 0.415 nan 8.310 nan 0.000 0.489 184 K N 2.931 123.351 120.400 0.034 0.000 2.482 184 K HA 0.521 4.841 4.320 -0.001 0.000 0.251 184 K C -1.772 174.597 176.600 -0.384 0.000 0.936 184 K CA -0.650 55.357 56.287 -0.467 0.000 0.791 184 K CB 0.963 32.792 32.500 -1.117 0.000 1.213 184 K HN 0.496 nan 8.250 nan 0.000 0.428 185 F N 5.562 125.034 119.950 -0.797 0.000 2.408 185 F HA 0.543 5.069 4.527 -0.001 0.000 0.344 185 F C -1.274 174.271 175.800 -0.425 0.000 1.112 185 F CA -0.705 56.936 58.000 -0.598 0.000 1.096 185 F CB 0.670 39.219 39.000 -0.751 0.000 1.129 185 F HN 0.390 nan 8.300 nan 0.000 0.486 186 L N 6.934 127.535 121.223 -1.037 0.000 2.294 186 L HA 0.573 4.913 4.340 -0.001 0.000 0.283 186 L C -0.074 176.213 176.870 -0.971 0.000 1.015 186 L CA -1.007 53.357 54.840 -0.794 0.000 0.831 186 L CB 1.328 43.112 42.059 -0.458 0.000 1.217 186 L HN 0.827 nan 8.230 nan 0.000 0.420 187 A N 1.612 124.034 122.820 -0.664 0.000 2.401 187 A HA 0.483 4.803 4.320 -0.001 0.000 0.259 187 A C 0.888 178.340 177.584 -0.220 0.000 1.103 187 A CA 0.065 51.871 52.037 -0.384 0.000 0.789 187 A CB 0.353 19.317 19.000 -0.059 0.000 1.035 187 A HN 0.826 nan 8.150 nan 0.000 0.491 188 T N -0.505 113.947 114.554 -0.169 0.000 3.043 188 T HA 0.507 4.856 4.350 -0.001 0.000 0.272 188 T C 0.604 175.264 174.700 -0.066 0.000 0.990 188 T CA 0.473 62.508 62.100 -0.109 0.000 0.897 188 T CB 0.003 68.800 68.868 -0.119 0.000 1.111 188 T HN 1.255 nan 8.240 nan 0.000 0.529 189 G N 0.871 109.638 108.800 -0.055 0.000 2.798 189 G HA2 0.488 4.447 3.960 -0.001 0.000 0.286 189 G HA3 0.488 4.447 3.960 -0.001 0.000 0.286 189 G C 0.367 175.232 174.900 -0.059 0.000 1.389 189 G CA -0.379 44.690 45.100 -0.053 0.000 0.894 189 G HN 0.228 nan 8.290 nan 0.000 0.488 190 Q N -0.969 118.776 119.800 -0.092 0.000 2.050 190 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 190 Q C 2.018 177.963 176.000 -0.091 0.000 0.980 190 Q CA 2.283 58.008 55.803 -0.131 0.000 0.840 190 Q CB -0.780 27.849 28.738 -0.181 0.000 0.898 190 Q HN 0.394 nan 8.270 nan 0.000 0.424 191 T N 0.867 115.390 114.554 -0.052 0.000 2.746 191 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 191 T C 1.933 176.648 174.700 0.026 0.000 1.039 191 T CA 1.344 63.436 62.100 -0.014 0.000 1.142 191 T CB -0.765 68.104 68.868 0.002 0.000 0.866 191 T HN 0.643 nan 8.240 nan 0.000 0.444 192 G N 1.453 110.279 108.800 0.044 0.000 2.422 192 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.218 192 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.218 192 G C 0.888 175.873 174.900 0.142 0.000 1.146 192 G CA 0.402 45.580 45.100 0.131 0.000 0.769 192 G HN 0.412 nan 8.290 nan 0.000 0.547 196 E N 0.742 121.035 120.200 0.154 0.000 2.250 196 E HA 0.146 4.496 4.350 -0.001 0.000 0.192 196 E C 1.610 178.288 176.600 0.130 0.000 0.986 196 E CA 1.192 57.680 56.400 0.147 0.000 0.849 196 E CB 0.576 30.389 29.700 0.188 0.000 0.797 196 E HN 0.551 nan 8.360 nan 0.000 0.482 197 G N 1.456 110.362 108.800 0.178 0.000 2.217 197 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.246 197 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.246 197 G C 0.134 175.121 174.900 0.144 0.000 0.990 197 G CA 0.460 45.647 45.100 0.145 0.000 0.627 197 G HN 0.358 nan 8.290 nan 0.000 0.522 198 D N -1.690 118.799 120.400 0.148 0.000 2.615 198 D HA 0.699 5.339 4.640 -0.001 0.000 0.267 198 D C 0.515 176.870 176.300 0.093 0.000 1.236 198 D CA 1.370 55.449 54.000 0.132 0.000 0.839 198 D CB 1.104 41.966 40.800 0.103 0.000 1.380 198 D HN 1.431 nan 8.370 nan 0.000 0.433 199 G N -0.882 107.965 108.800 0.078 0.000 2.247 199 G HA2 0.370 4.329 3.960 -0.001 0.000 0.229 199 G HA3 0.370 4.329 3.960 -0.001 0.000 0.229 199 G C -1.707 173.214 174.900 0.036 0.000 1.345 199 G CA -0.044 45.066 45.100 0.016 0.000 1.100 199 G HN 1.128 nan 8.290 nan 0.000 0.473 200 V N 0.071 119.985 119.914 -0.001 0.000 2.808 200 V HA 0.772 4.892 4.120 -0.001 0.000 0.308 200 V C 0.091 176.177 176.094 -0.015 0.000 1.099 200 V CA 0.327 62.632 62.300 0.007 0.000 0.920 200 V CB 1.608 33.434 31.823 0.005 0.000 1.014 200 V HN 2.424 nan 8.190 nan 0.000 0.425 201 A N 5.824 128.635 122.820 -0.015 0.000 2.807 201 A HA 0.391 4.710 4.320 -0.001 0.000 0.307 201 A C 0.841 178.415 177.584 -0.018 0.000 1.532 201 A CA -0.120 51.892 52.037 -0.041 0.000 1.215 201 A CB -0.012 18.941 19.000 -0.079 0.000 1.127 201 A HN 1.188 nan 8.150 nan 0.000 0.543 202 L N 2.149 123.362 121.223 -0.016 0.000 2.079 202 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 202 L C 2.091 178.975 176.870 0.023 0.000 1.081 202 L CA 2.788 57.629 54.840 0.001 0.000 0.752 202 L CB -0.398 41.653 42.059 -0.013 0.000 0.896 202 L HN 0.792 nan 8.230 nan 0.000 0.433 203 D N -0.784 119.631 120.400 0.025 0.000 2.350 203 D HA -0.111 4.528 4.640 -0.001 0.000 0.216 203 D C 1.561 177.956 176.300 0.158 0.000 0.968 203 D CA 1.104 55.146 54.000 0.071 0.000 0.894 203 D CB -0.268 40.574 40.800 0.071 0.000 0.909 203 D HN 0.388 nan 8.370 nan 0.000 0.520 204 A N 0.098 122.998 122.820 0.134 0.000 2.308 204 A HA 0.354 4.673 4.320 -0.001 0.000 0.217 204 A C 0.705 178.352 177.584 0.105 0.000 1.216 204 A CA -0.336 51.806 52.037 0.175 0.000 0.864 204 A CB 0.275 19.343 19.000 0.114 0.000 0.902 204 A HN 0.118 nan 8.150 nan 0.000 0.499 205 V N 0.953 120.917 119.914 0.083 0.000 2.686 205 V HA 0.198 4.317 4.120 -0.001 0.000 0.295 205 V C 0.599 176.754 176.094 0.102 0.000 1.057 205 V CA -0.717 61.639 62.300 0.092 0.000 1.012 205 V CB 1.086 32.962 31.823 0.089 0.000 1.006 205 V HN 0.499 nan 8.190 nan 0.000 0.477 206 R N 2.147 122.737 120.500 0.149 0.000 2.537 206 R HA 0.131 4.470 4.340 -0.001 0.000 0.280 206 R C 1.152 177.497 176.300 0.075 0.000 1.058 206 R CA -0.330 55.850 56.100 0.133 0.000 1.057 206 R CB 0.583 31.015 30.300 0.221 0.000 0.973 206 R HN 0.578 nan 8.270 nan 0.000 0.438 207 V N 2.311 122.227 119.914 0.003 0.000 2.313 207 V HA -0.343 3.776 4.120 -0.001 0.000 0.253 207 V C 1.809 177.832 176.094 -0.118 0.000 1.070 207 V CA 2.265 64.540 62.300 -0.042 0.000 1.057 207 V CB -0.436 31.360 31.823 -0.046 0.000 0.653 207 V HN 0.802 nan 8.190 nan 0.000 0.450 208 D N -0.858 119.388 120.400 -0.257 0.000 2.182 208 D HA -0.134 4.506 4.640 -0.001 0.000 0.201 208 D C 1.328 177.249 176.300 -0.632 0.000 0.986 208 D CA 1.320 54.998 54.000 -0.536 0.000 0.847 208 D CB -0.072 40.195 40.800 -0.889 0.000 0.942 208 D HN 0.572 nan 8.370 nan 0.000 0.467 209 F N -1.023 118.927 119.950 0.001 0.000 2.683 209 F HA 0.463 4.989 4.527 -0.001 0.000 0.306 209 F C 1.779 177.577 175.800 -0.004 0.000 1.102 209 F CA -0.293 57.707 58.000 -0.000 0.000 1.244 209 F CB -0.212 38.790 39.000 0.003 0.000 1.029 209 F HN -0.133 nan 8.300 nan 0.000 0.545 210 A N 0.785 123.665 122.820 0.099 0.000 1.858 210 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 210 A C 2.483 180.090 177.584 0.039 0.000 1.190 210 A CA 2.023 54.097 52.037 0.061 0.000 0.617 210 A CB -1.072 17.942 19.000 0.022 0.000 0.827 210 A HN 0.304 nan 8.150 nan 0.000 0.443 211 A N -0.653 122.177 122.820 0.016 0.000 1.933 211 A HA 0.128 4.447 4.320 -0.001 0.000 0.218 211 A C 2.382 179.978 177.584 0.020 0.000 1.175 211 A CA 1.916 53.951 52.037 -0.002 0.000 0.628 211 A CB -1.327 17.659 19.000 -0.024 0.000 0.814 211 A HN 0.761 nan 8.150 nan 0.000 0.444 212 G N -0.545 108.293 108.800 0.063 0.000 2.408 212 G HA2 0.030 3.989 3.960 -0.001 0.000 0.217 212 G HA3 0.030 3.989 3.960 -0.001 0.000 0.217 212 G C 1.713 176.649 174.900 0.060 0.000 1.150 212 G CA 1.312 46.461 45.100 0.082 0.000 0.776 212 G HN 0.766 nan 8.290 nan 0.000 0.542 213 A N 0.181 123.042 122.820 0.068 0.000 1.902 213 A HA 0.059 4.379 4.320 -0.001 0.000 0.217 213 A C 2.601 180.195 177.584 0.016 0.000 1.181 213 A CA 1.879 53.941 52.037 0.040 0.000 0.623 213 A CB -0.590 18.438 19.000 0.047 0.000 0.818 213 A HN 0.255 nan 8.150 nan 0.000 0.443 214 V N -0.170 119.747 119.914 0.006 0.000 2.307 214 V HA -0.244 3.876 4.120 -0.001 0.000 0.245 214 V C 2.502 178.588 176.094 -0.015 0.000 1.045 214 V CA 2.210 64.499 62.300 -0.017 0.000 1.024 214 V CB -0.723 31.080 31.823 -0.034 0.000 0.651 214 V HN 0.764 nan 8.190 nan 0.000 0.449 215 E N 0.173 120.368 120.200 -0.008 0.000 2.058 215 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 215 E C 1.625 178.224 176.600 -0.001 0.000 0.997 215 E CA 1.003 57.399 56.400 -0.006 0.000 0.801 215 E CB -0.016 29.684 29.700 0.001 0.000 0.746 215 E HN 0.685 nan 8.360 nan 0.000 0.450 221 Y N -0.925 119.406 120.300 0.052 0.000 2.467 221 Y HA 0.406 4.956 4.550 -0.001 0.000 0.259 221 Y C 1.957 177.964 175.900 0.180 0.000 1.084 221 Y CA 0.516 58.694 58.100 0.130 0.000 1.275 221 Y CB 0.442 38.916 38.460 0.023 0.000 1.208 221 Y HN 0.206 nan 8.280 nan 0.000 0.511 222 G N 1.052 109.978 108.800 0.210 0.000 2.469 222 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.220 222 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 222 G C 1.554 176.541 174.900 0.145 0.000 1.136 222 G CA 1.086 46.278 45.100 0.153 0.000 0.759 222 G HN 0.324 nan 8.290 nan 0.000 0.562 223 K N -0.008 120.460 120.400 0.113 0.000 2.432 223 K HA 0.032 4.352 4.320 -0.001 0.000 0.196 223 K C 1.402 178.043 176.600 0.069 0.000 1.038 223 K CA 0.850 57.182 56.287 0.074 0.000 0.986 223 K CB 0.004 32.528 32.500 0.040 0.000 0.782 223 K HN 0.393 nan 8.250 nan 0.000 0.485 224 N N -0.942 117.823 118.700 0.109 0.000 2.205 224 N HA 0.067 4.806 4.740 -0.001 0.000 0.201 224 N C -0.752 174.590 175.510 -0.280 0.000 1.128 224 N CA -0.096 52.916 53.050 -0.063 0.000 0.867 224 N CB 0.498 38.922 38.487 -0.105 0.000 0.996 224 N HN -0.003 nan 8.380 nan 0.000 0.503 225 Y N -0.192 120.166 120.300 0.097 0.000 2.602 225 Y HA 0.302 4.852 4.550 -0.001 0.000 0.342 225 Y C 0.531 176.479 175.900 0.080 0.000 1.029 225 Y CA -1.165 56.997 58.100 0.104 0.000 1.080 225 Y CB 1.246 39.770 38.460 0.107 0.000 1.284 225 Y HN -0.168 nan 8.280 nan 0.000 0.485 226 D N 0.643 121.198 120.400 0.259 0.000 2.240 226 D HA 0.082 4.721 4.640 -0.001 0.000 0.206 226 D C -0.147 176.178 176.300 0.042 0.000 0.963 226 D CA 1.330 55.419 54.000 0.147 0.000 0.863 226 D CB 1.043 41.972 40.800 0.216 0.000 0.973 226 D HN 0.394 nan 8.370 nan 0.000 0.501 227 I N 0.401 121.013 120.570 0.070 0.000 2.692 227 I HA 0.228 4.398 4.170 -0.001 0.000 0.293 227 I C -1.873 174.158 176.117 -0.144 0.000 1.200 227 I CA -0.699 60.535 61.300 -0.111 0.000 1.036 227 I CB 1.975 39.828 38.000 -0.245 0.000 1.258 227 I HN -0.310 nan 8.210 nan 0.000 0.421 228 L N 6.854 127.923 121.223 -0.256 0.000 2.313 228 L HA 0.514 4.854 4.340 -0.001 0.000 0.283 228 L C -0.774 175.862 176.870 -0.390 0.000 1.013 228 L CA -0.745 53.937 54.840 -0.262 0.000 0.816 228 L CB 1.335 43.291 42.059 -0.172 0.000 1.236 228 L HN 0.504 nan 8.230 nan 0.000 0.419 229 H N 4.833 123.804 119.070 -0.165 0.000 2.661 229 H HA 0.325 4.881 4.556 -0.001 0.000 0.290 229 H C -0.565 174.600 175.328 -0.272 0.000 1.082 229 H CA -0.662 55.301 56.048 -0.141 0.000 1.234 229 H CB 1.429 31.171 29.762 -0.033 0.000 1.387 229 H HN 0.351 nan 8.280 nan 0.000 0.476 230 I N 2.446 122.914 120.570 -0.170 0.000 2.352 230 I HA -0.024 4.145 4.170 -0.001 0.000 0.290 230 I C 1.044 177.033 176.117 -0.214 0.000 1.036 230 I CA -0.067 61.086 61.300 -0.246 0.000 1.336 230 I CB 0.727 38.620 38.000 -0.179 0.000 1.407 230 I HN 0.487 nan 8.210 nan 0.000 0.497 231 E N 4.828 124.833 120.200 -0.325 0.000 2.376 231 E HA 0.285 4.635 4.350 -0.001 0.000 0.266 231 E C 0.210 176.740 176.600 -0.117 0.000 1.009 231 E CA -0.308 55.985 56.400 -0.178 0.000 0.902 231 E CB 0.666 30.248 29.700 -0.196 0.000 0.972 231 E HN 0.800 nan 8.360 nan 0.000 0.439 232 G N 3.430 112.189 108.800 -0.070 0.000 2.476 232 G HA2 0.285 4.244 3.960 -0.001 0.000 0.286 232 G HA3 0.285 4.244 3.960 -0.001 0.000 0.286 232 G C -0.809 174.065 174.900 -0.043 0.000 1.177 232 G CA -0.418 44.647 45.100 -0.059 0.000 0.870 232 G HN 0.490 nan 8.290 nan 0.000 0.528 233 Q N -0.590 119.191 119.800 -0.032 0.000 2.379 233 Q HA 0.600 4.940 4.340 -0.001 0.000 0.278 233 Q C 0.405 176.399 176.000 -0.010 0.000 1.068 233 Q CA 0.147 55.934 55.803 -0.026 0.000 0.816 233 Q CB 1.933 30.652 28.738 -0.032 0.000 1.387 233 Q HN 1.477 nan 8.270 nan 0.000 0.413 234 G N 1.501 110.287 108.800 -0.024 0.000 2.641 234 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.254 234 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.254 234 G C -0.546 174.382 174.900 0.047 0.000 1.315 234 G CA 0.108 45.191 45.100 -0.027 0.000 0.907 234 G HN 0.964 nan 8.290 nan 0.000 0.572 235 S N -2.041 113.711 115.700 0.088 0.000 2.542 235 S HA 0.492 4.962 4.470 -0.001 0.000 0.276 235 S C 0.720 175.410 174.600 0.150 0.000 1.148 235 S CA 0.127 58.438 58.200 0.185 0.000 0.886 235 S CB 1.095 64.412 63.200 0.196 0.000 1.109 235 S HN 1.138 nan 8.310 nan 0.000 0.458 236 L N 4.257 125.548 121.223 0.114 0.000 2.622 236 L HA 0.134 4.473 4.340 -0.001 0.000 0.233 236 L C 1.220 178.073 176.870 -0.029 0.000 1.156 236 L CA 0.648 55.454 54.840 -0.057 0.000 0.866 236 L CB -0.373 41.477 42.059 -0.348 0.000 0.980 236 L HN 0.641 nan 8.230 nan 0.000 0.448 237 L N -1.973 119.280 121.223 0.050 0.000 2.554 237 L HA 0.113 4.452 4.340 -0.001 0.000 0.225 237 L C 1.010 177.913 176.870 0.056 0.000 1.104 237 L CA -0.148 54.715 54.840 0.038 0.000 0.866 237 L CB -0.219 41.873 42.059 0.055 0.000 1.047 237 L HN 0.216 nan 8.230 nan 0.000 0.468 238 H N 3.318 122.396 119.070 0.012 0.000 2.620 238 H HA 0.144 4.700 4.556 -0.001 0.000 0.313 238 H C -1.656 173.674 175.328 0.002 0.000 1.075 238 H CA -1.736 54.317 56.048 0.008 0.000 1.397 238 H CB 1.891 31.667 29.762 0.022 0.000 1.446 238 H HN -0.087 nan 8.280 nan 0.000 0.493 239 P HA -0.024 nan 4.420 nan 0.000 0.226 239 P C 0.992 178.384 177.300 0.154 0.000 1.153 239 P CA 0.953 64.080 63.100 0.045 0.000 0.777 239 P CB 0.256 31.940 31.700 -0.027 0.000 0.794 240 G N -0.906 108.121 108.800 0.378 0.000 3.159 240 G HA2 0.052 4.011 3.960 -0.001 0.000 0.232 240 G HA3 0.052 4.011 3.960 -0.001 0.000 0.232 240 G C 0.285 175.260 174.900 0.124 0.000 1.116 240 G CA 0.108 45.359 45.100 0.250 0.000 0.767 240 G HN 0.318 nan 8.290 nan 0.000 0.547 241 S N -0.530 115.247 115.700 0.128 0.000 2.525 241 S HA 0.531 5.000 4.470 -0.001 0.000 0.278 241 S C 1.049 175.659 174.600 0.015 0.000 1.234 241 S CA -0.216 57.977 58.200 -0.013 0.000 1.058 241 S CB 1.524 64.690 63.200 -0.057 0.000 0.983 241 S HN 0.037 nan 8.310 nan 0.000 0.495 242 T N 3.864 118.415 114.554 -0.004 0.000 2.987 242 T HA 0.228 4.578 4.350 -0.001 0.000 0.248 242 T C 2.012 176.711 174.700 -0.002 0.000 0.997 242 T CA 0.481 62.581 62.100 -0.000 0.000 1.013 242 T CB -0.236 68.630 68.868 -0.003 0.000 1.077 242 T HN 0.682 nan 8.240 nan 0.000 0.483 243 A N 1.648 124.464 122.820 -0.006 0.000 2.032 243 A HA -0.145 4.174 4.320 -0.001 0.000 0.221 243 A C 2.322 179.906 177.584 0.001 0.000 1.165 243 A CA 2.106 54.140 52.037 -0.006 0.000 0.645 243 A CB -1.251 17.741 19.000 -0.014 0.000 0.807 243 A HN 0.456 nan 8.150 nan 0.000 0.453 244 T N -0.057 114.511 114.554 0.022 0.000 2.788 244 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 244 T C 1.774 176.491 174.700 0.029 0.000 1.044 244 T CA 1.410 63.541 62.100 0.052 0.000 1.139 244 T CB -0.329 68.624 68.868 0.141 0.000 0.867 244 T HN 0.345 nan 8.240 nan 0.000 0.454 245 L N 2.696 123.924 121.223 0.009 0.000 1.976 245 L HA -0.001 4.338 4.340 -0.001 0.000 0.209 245 L C -0.746 176.101 176.870 -0.037 0.000 1.071 245 L CA 2.005 56.836 54.840 -0.015 0.000 0.746 245 L CB -1.402 40.647 42.059 -0.018 0.000 0.890 245 L HN 0.106 nan 8.230 nan 0.000 0.432 246 P HA -0.178 nan 4.420 nan 0.000 0.218 246 P C 2.194 179.465 177.300 -0.049 0.000 1.148 246 P CA 1.541 64.617 63.100 -0.040 0.000 0.822 246 P CB -0.064 31.623 31.700 -0.022 0.000 0.784 247 L N -1.004 120.194 121.223 -0.042 0.000 2.046 247 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 247 L C 2.780 179.608 176.870 -0.070 0.000 1.077 247 L CA 1.449 56.257 54.840 -0.053 0.000 0.747 247 L CB -0.768 41.263 42.059 -0.046 0.000 0.896 247 L HN -0.124 nan 8.230 nan 0.000 0.432 248 I N -1.118 119.412 120.570 -0.067 0.000 2.163 248 I HA -0.226 3.943 4.170 -0.001 0.000 0.240 248 I C 2.788 178.803 176.117 -0.170 0.000 1.081 248 I CA 0.870 62.112 61.300 -0.096 0.000 1.353 248 I CB -0.314 37.646 38.000 -0.067 0.000 1.054 248 I HN 0.203 nan 8.210 nan 0.000 0.407 249 R N 0.855 121.242 120.500 -0.188 0.000 2.073 249 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 249 R C 2.296 178.482 176.300 -0.189 0.000 1.134 249 R CA 1.667 57.605 56.100 -0.269 0.000 0.952 249 R CB -1.267 28.910 30.300 -0.205 0.000 0.850 249 R HN 0.441 nan 8.270 nan 0.000 0.433 250 G N 0.442 109.174 108.800 -0.114 0.000 2.403 250 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.216 250 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.216 250 G C 1.484 176.340 174.900 -0.073 0.000 1.154 250 G CA 0.976 46.032 45.100 -0.073 0.000 0.784 250 G HN 0.484 nan 8.290 nan 0.000 0.538 251 S N -0.620 115.029 115.700 -0.086 0.000 2.528 251 S HA 0.069 4.538 4.470 -0.001 0.000 0.219 251 S C 0.968 175.520 174.600 -0.081 0.000 0.985 251 S CA 0.520 58.673 58.200 -0.078 0.000 0.914 251 S CB -0.007 63.141 63.200 -0.086 0.000 0.776 251 S HN 0.334 nan 8.310 nan 0.000 0.526 252 Q N 1.746 121.482 119.800 -0.107 0.000 2.437 252 Q HA -0.097 4.242 4.340 -0.001 0.000 0.354 252 Q C -2.406 173.551 176.000 -0.071 0.000 1.402 252 Q CA 0.716 56.459 55.803 -0.101 0.000 1.020 252 Q CB -1.865 26.836 28.738 -0.062 0.000 1.220 252 Q HN 0.524 nan 8.270 nan 0.000 0.368 253 P HA -0.021 nan 4.420 nan 0.000 0.269 253 P C 0.969 178.237 177.300 -0.053 0.000 1.209 253 P CA 0.368 63.426 63.100 -0.070 0.000 0.776 253 P CB 0.585 32.242 31.700 -0.072 0.000 0.876 254 T N -1.266 113.252 114.554 -0.060 0.000 3.054 254 T HA 0.090 4.440 4.350 -0.001 0.000 0.259 254 T C 0.414 175.084 174.700 -0.050 0.000 1.092 254 T CA 0.571 62.641 62.100 -0.049 0.000 1.121 254 T CB -0.021 68.812 68.868 -0.058 0.000 0.912 254 T HN 0.382 nan 8.240 nan 0.000 0.489 255 Q N -0.186 119.577 119.800 -0.062 0.000 2.377 255 Q HA 0.715 5.054 4.340 -0.001 0.000 0.279 255 Q C -1.617 174.347 176.000 -0.059 0.000 1.049 255 Q CA -0.503 55.267 55.803 -0.055 0.000 0.825 255 Q CB 2.685 31.385 28.738 -0.063 0.000 1.401 255 Q HN 0.256 nan 8.270 nan 0.000 0.404 256 L N 0.908 122.100 121.223 -0.052 0.000 2.334 256 L HA 0.828 5.167 4.340 -0.001 0.000 0.273 256 L C -0.869 175.960 176.870 -0.070 0.000 1.013 256 L CA -1.281 53.517 54.840 -0.070 0.000 0.816 256 L CB 1.867 43.882 42.059 -0.074 0.000 1.278 256 L HN 0.315 nan 8.230 nan 0.000 0.431 257 V N 3.508 123.372 119.914 -0.083 0.000 2.443 257 V HA 0.304 4.423 4.120 -0.001 0.000 0.293 257 V C -0.441 175.591 176.094 -0.103 0.000 1.021 257 V CA -0.540 61.720 62.300 -0.066 0.000 0.848 257 V CB 2.076 33.879 31.823 -0.035 0.000 0.998 257 V HN 0.406 nan 8.190 nan 0.000 0.424 258 L N 7.311 128.475 121.223 -0.098 0.000 2.290 258 L HA 0.592 4.931 4.340 -0.001 0.000 0.284 258 L C -0.211 176.634 176.870 -0.041 0.000 1.078 258 L CA 0.408 55.173 54.840 -0.124 0.000 0.815 258 L CB 1.413 43.405 42.059 -0.111 0.000 1.162 258 L HN 0.439 nan 8.230 nan 0.000 0.435 259 V N 5.069 124.963 119.914 -0.033 0.000 2.532 259 V HA 0.519 4.638 4.120 -0.001 0.000 0.295 259 V C -0.833 175.334 176.094 0.122 0.000 1.041 259 V CA -0.626 61.694 62.300 0.033 0.000 0.926 259 V CB 1.416 33.244 31.823 0.008 0.000 0.992 259 V HN 0.935 nan 8.190 nan 0.000 0.457 260 H N 2.903 121.984 119.070 0.019 0.000 3.086 260 H HA 0.447 5.003 4.556 -0.001 0.000 0.353 260 H C -0.625 174.738 175.328 0.058 0.000 1.134 260 H CA -0.722 55.348 56.048 0.037 0.000 1.248 260 H CB 1.219 31.005 29.762 0.040 0.000 1.878 260 H HN 0.636 nan 8.280 nan 0.000 0.527 261 R N 3.652 123.834 120.500 -0.530 0.000 2.267 261 R HA 0.612 4.951 4.340 -0.001 0.000 0.319 261 R C -0.551 175.403 176.300 -0.576 0.000 1.067 261 R CA -0.164 55.709 56.100 -0.379 0.000 0.936 261 R CB 0.319 30.485 30.300 -0.224 0.000 1.006 261 R HN 0.712 nan 8.270 nan 0.000 0.452 262 A N 3.190 125.933 122.820 -0.127 0.000 2.520 262 A HA 0.358 4.677 4.320 -0.001 0.000 0.245 262 A C 1.322 178.973 177.584 0.111 0.000 1.072 262 A CA 0.728 52.788 52.037 0.039 0.000 0.761 262 A CB -0.094 18.982 19.000 0.126 0.000 1.004 262 A HN 1.151 nan 8.150 nan 0.000 0.499 263 G N 0.821 109.687 108.800 0.111 0.000 2.225 263 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.254 263 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.254 263 G C 0.469 175.393 174.900 0.040 0.000 0.988 263 G CA 0.579 45.736 45.100 0.095 0.000 0.625 263 G HN 1.125 nan 8.290 nan 0.000 0.527 264 Q N 1.112 120.901 119.800 -0.018 0.000 2.297 264 Q HA 0.480 4.820 4.340 -0.001 0.000 0.267 264 Q C 1.589 177.639 176.000 0.084 0.000 1.006 264 Q CA 0.861 56.665 55.803 0.001 0.000 0.896 264 Q CB 0.498 29.203 28.738 -0.056 0.000 1.186 264 Q HN 0.504 nan 8.270 nan 0.000 0.392 265 T N 0.030 114.599 114.554 0.025 0.000 2.985 265 T HA 0.224 4.573 4.350 -0.001 0.000 0.254 265 T C 0.239 174.693 174.700 -0.411 0.000 1.021 265 T CA -0.093 61.926 62.100 -0.136 0.000 0.957 265 T CB 0.259 69.042 68.868 -0.141 0.000 1.047 265 T HN 0.561 nan 8.240 nan 0.000 0.511 266 H N 0.687 119.768 119.070 0.018 0.000 3.016 266 H HA 0.372 4.927 4.556 -0.001 0.000 0.362 266 H C -0.846 174.464 175.328 -0.030 0.000 1.233 266 H CA -0.974 55.064 56.048 -0.017 0.000 1.124 266 H CB 1.516 31.258 29.762 -0.033 0.000 1.850 266 H HN 0.090 nan 8.280 nan 0.000 0.549 267 N N 0.462 119.195 118.700 0.055 0.000 2.412 267 N HA -0.078 4.661 4.740 -0.001 0.000 0.258 267 N C 1.129 176.629 175.510 -0.016 0.000 1.236 267 N CA 0.565 53.601 53.050 -0.023 0.000 0.882 267 N CB 1.149 39.541 38.487 -0.159 0.000 1.066 267 N HN 0.809 nan 8.380 nan 0.000 0.465 268 G N 3.956 112.762 108.800 0.009 0.000 2.511 268 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.216 268 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.216 268 G C 1.211 176.110 174.900 -0.002 0.000 1.218 268 G CA 0.894 46.002 45.100 0.013 0.000 0.788 268 G HN 0.786 nan 8.290 nan 0.000 0.560 269 N N 0.699 119.402 118.700 0.006 0.000 2.223 269 N HA -0.057 4.683 4.740 -0.001 0.000 0.185 269 N C 0.078 175.562 175.510 -0.044 0.000 1.016 269 N CA 0.727 53.781 53.050 0.007 0.000 0.863 269 N CB 0.039 38.573 38.487 0.078 0.000 0.983 269 N HN 0.182 nan 8.380 nan 0.000 0.429 270 N N 0.291 118.911 118.700 -0.134 0.000 2.841 270 N HA 0.157 4.897 4.740 -0.001 0.000 0.257 270 N C -2.277 173.080 175.510 -0.254 0.000 1.396 270 N CA -0.987 51.950 53.050 -0.189 0.000 0.823 270 N CB 1.654 39.944 38.487 -0.329 0.000 1.162 270 N HN 0.026 nan 8.380 nan 0.000 0.503 271 P HA -0.200 nan 4.420 nan 0.000 0.218 271 P C 1.418 178.613 177.300 -0.175 0.000 1.146 271 P CA 1.332 64.366 63.100 -0.111 0.000 0.813 271 P CB -0.050 31.604 31.700 -0.076 0.000 0.778 272 H N -1.757 117.262 119.070 -0.085 0.000 2.491 272 H HA 0.027 4.582 4.556 -0.001 0.000 0.290 272 H C 0.139 175.484 175.328 0.028 0.000 1.050 272 H CA 0.467 56.476 56.048 -0.065 0.000 1.309 272 H CB -0.964 28.772 29.762 -0.043 0.000 1.392 272 H HN -0.054 nan 8.280 nan 0.000 0.554 273 V N 5.710 125.369 119.914 -0.425 0.000 2.385 273 V HA 0.194 4.314 4.120 -0.001 0.000 0.269 273 V C -1.914 174.210 176.094 0.051 0.000 1.043 273 V CA -1.525 60.655 62.300 -0.200 0.000 0.906 273 V CB 1.370 32.986 31.823 -0.344 0.000 0.995 273 V HN 0.266 nan 8.190 nan 0.000 0.467 274 P HA 0.374 nan 4.420 nan 0.000 0.276 274 P C -0.583 176.669 177.300 -0.079 0.000 1.244 274 P CA -0.455 62.627 63.100 -0.031 0.000 0.801 274 P CB 1.442 33.107 31.700 -0.058 0.000 1.006 275 I N 2.981 123.468 120.570 -0.139 0.000 2.304 275 I HA 0.244 4.413 4.170 -0.001 0.000 0.291 275 I C -1.835 174.233 176.117 -0.081 0.000 1.018 275 I CA -2.314 58.949 61.300 -0.062 0.000 1.260 275 I CB 1.098 39.096 38.000 -0.003 0.000 1.390 275 I HN 0.202 nan 8.210 nan 0.000 0.475 276 P HA 0.271 nan 4.420 nan 0.000 0.275 276 P C -2.557 174.707 177.300 -0.060 0.000 1.266 276 P CA -1.350 61.719 63.100 -0.051 0.000 0.793 276 P CB -0.439 31.240 31.700 -0.035 0.000 1.074 277 P HA 0.110 nan 4.420 nan 0.000 0.269 277 P C 1.028 178.290 177.300 -0.064 0.000 1.209 277 P CA 0.056 63.127 63.100 -0.050 0.000 0.776 277 P CB 0.264 31.949 31.700 -0.024 0.000 0.876 278 L N 3.681 124.847 121.223 -0.096 0.000 2.043 278 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 278 L C -0.617 176.229 176.870 -0.041 0.000 1.075 278 L CA 2.137 56.920 54.840 -0.095 0.000 0.752 278 L CB -1.898 40.089 42.059 -0.119 0.000 0.891 278 L HN 0.444 nan 8.230 nan 0.000 0.432 279 P HA -0.172 nan 4.420 nan 0.000 0.218 279 P C 1.297 178.593 177.300 -0.007 0.000 1.148 279 P CA 1.210 64.299 63.100 -0.019 0.000 0.822 279 P CB 0.032 31.719 31.700 -0.022 0.000 0.784 280 E N -0.846 119.347 120.200 -0.012 0.000 2.158 280 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 280 E C 2.096 178.698 176.600 0.003 0.000 0.982 280 E CA 0.724 57.119 56.400 -0.008 0.000 0.823 280 E CB -0.909 28.781 29.700 -0.016 0.000 0.766 280 E HN 0.123 nan 8.360 nan 0.000 0.468 281 V N 1.633 121.557 119.914 0.016 0.000 2.358 281 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 281 V C 2.401 178.590 176.094 0.159 0.000 1.047 281 V CA 1.217 63.563 62.300 0.076 0.000 1.035 281 V CB -0.435 31.441 31.823 0.088 0.000 0.658 281 V HN 0.173 nan 8.190 nan 0.000 0.452 282 I N -0.357 120.274 120.570 0.101 0.000 2.226 282 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 282 I C 2.783 178.956 176.117 0.093 0.000 1.100 282 I CA 1.648 63.009 61.300 0.103 0.000 1.374 282 I CB -0.384 37.640 38.000 0.040 0.000 1.057 282 I HN 0.220 nan 8.210 nan 0.000 0.413 283 R N 0.097 120.625 120.500 0.048 0.000 2.081 283 R HA -0.194 4.146 4.340 -0.001 0.000 0.235 283 R C 2.273 178.583 176.300 0.017 0.000 1.131 283 R CA 1.300 57.416 56.100 0.028 0.000 0.960 283 R CB -0.588 29.717 30.300 0.008 0.000 0.856 283 R HN 0.229 nan 8.270 nan 0.000 0.436 284 L N 0.123 121.340 121.223 -0.010 0.000 1.971 284 L HA -0.229 4.110 4.340 -0.001 0.000 0.215 284 L C 1.872 178.673 176.870 -0.115 0.000 1.072 284 L CA 1.845 56.628 54.840 -0.095 0.000 0.758 284 L CB -0.783 41.166 42.059 -0.183 0.000 0.889 284 L HN 0.087 nan 8.230 nan 0.000 0.433 285 Y N 0.412 120.709 120.300 -0.004 0.000 2.181 285 Y HA -0.206 4.344 4.550 -0.001 0.000 0.288 285 Y C 2.626 178.525 175.900 -0.001 0.000 1.146 285 Y CA 1.931 60.028 58.100 -0.004 0.000 1.164 285 Y CB -0.400 38.055 38.460 -0.008 0.000 0.982 285 Y HN 0.378 nan 8.280 nan 0.000 0.515 286 E N -0.984 119.302 120.200 0.144 0.000 2.106 286 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 286 E C 2.045 178.684 176.600 0.064 0.000 0.984 286 E CA 1.661 58.114 56.400 0.087 0.000 0.806 286 E CB -0.193 29.544 29.700 0.062 0.000 0.750 286 E HN 0.402 nan 8.360 nan 0.000 0.458 287 T N 0.680 115.260 114.554 0.043 0.000 2.777 287 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 287 T C 2.106 176.833 174.700 0.046 0.000 1.040 287 T CA 0.837 62.956 62.100 0.032 0.000 1.141 287 T CB -0.137 68.735 68.868 0.008 0.000 0.868 287 T HN -0.028 nan 8.240 nan 0.000 0.444 288 V N 1.704 121.633 119.914 0.025 0.000 2.343 288 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 288 V C 2.863 178.998 176.094 0.068 0.000 1.051 288 V CA 1.723 64.040 62.300 0.029 0.000 1.036 288 V CB -1.112 30.693 31.823 -0.031 0.000 0.654 288 V HN 0.525 nan 8.190 nan 0.000 0.451 289 A N 0.573 123.437 122.820 0.073 0.000 1.930 289 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 289 A C 2.496 180.163 177.584 0.139 0.000 1.175 289 A CA 2.115 54.188 52.037 0.060 0.000 0.627 289 A CB -0.621 18.413 19.000 0.056 0.000 0.815 289 A HN 0.679 nan 8.150 nan 0.000 0.443 290 S N -1.621 114.172 115.700 0.155 0.000 2.436 290 S HA 0.310 4.779 4.470 -0.001 0.000 0.228 290 S C 1.512 176.274 174.600 0.269 0.000 1.014 290 S CA 1.071 59.385 58.200 0.190 0.000 0.950 290 S CB -0.664 62.593 63.200 0.096 0.000 0.784 290 S HN 1.952 nan 8.310 nan 0.000 0.504 291 G N 1.165 110.123 108.800 0.263 0.000 2.221 291 G HA2 0.098 4.058 3.960 -0.001 0.000 0.265 291 G HA3 0.098 4.058 3.960 -0.001 0.000 0.265 291 G C 1.010 175.937 174.900 0.044 0.000 1.041 291 G CA 0.347 45.582 45.100 0.224 0.000 0.807 291 G HN 1.778 nan 8.290 nan 0.000 0.502 292 G N -1.500 107.324 108.800 0.040 0.000 2.187 292 G HA2 0.244 4.203 3.960 -0.001 0.000 0.261 292 G HA3 0.244 4.203 3.960 -0.001 0.000 0.261 292 G C 1.805 176.691 174.900 -0.025 0.000 1.000 292 G CA 1.122 46.223 45.100 0.003 0.000 0.718 292 G HN 2.706 nan 8.290 nan 0.000 0.519 293 G N -2.363 106.416 108.800 -0.035 0.000 2.227 293 G HA2 0.242 4.202 3.960 -0.001 0.000 0.168 293 G HA3 0.242 4.202 3.960 -0.001 0.000 0.168 293 G C 1.251 176.057 174.900 -0.156 0.000 1.006 293 G CA 1.132 46.192 45.100 -0.066 0.000 0.684 293 G HN 1.829 nan 8.290 nan 0.000 0.489 294 A N -0.564 122.078 122.820 -0.297 0.000 1.970 294 A HA 0.648 4.968 4.320 -0.001 0.000 0.216 294 A C 0.793 177.877 177.584 -0.832 0.000 1.170 294 A CA 1.242 52.892 52.037 -0.645 0.000 0.645 294 A CB -0.179 18.239 19.000 -0.970 0.000 0.816 294 A HN 0.645 nan 8.150 nan 0.000 0.447 295 F N -1.752 118.196 119.950 -0.004 0.000 2.639 295 F HA 0.618 5.144 4.527 -0.001 0.000 0.339 295 F C 1.077 176.875 175.800 -0.003 0.000 1.071 295 F CA -1.165 56.833 58.000 -0.003 0.000 0.994 295 F CB 0.248 39.247 39.000 -0.002 0.000 1.341 295 F HN 0.058 nan 8.300 nan 0.000 0.498 296 G N -0.169 108.747 108.800 0.193 0.000 2.594 296 G HA2 0.359 4.319 3.960 -0.001 0.000 0.243 296 G HA3 0.359 4.319 3.960 -0.001 0.000 0.243 296 G C -0.522 174.433 174.900 0.092 0.000 1.229 296 G CA -0.449 44.709 45.100 0.098 0.000 0.843 296 G HN 0.539 nan 8.290 nan 0.000 0.578 297 T N 0.452 115.039 114.554 0.055 0.000 2.867 297 T HA 0.281 4.630 4.350 -0.001 0.000 0.297 297 T C 0.243 174.965 174.700 0.036 0.000 0.989 297 T CA 0.120 62.247 62.100 0.045 0.000 1.159 297 T CB 0.822 69.707 68.868 0.027 0.000 0.928 297 T HN 0.270 nan 8.240 nan 0.000 0.538 298 V N 7.865 127.802 119.914 0.037 0.000 2.378 298 V HA 0.387 4.507 4.120 -0.001 0.000 0.288 298 V C -1.999 174.106 176.094 0.017 0.000 1.016 298 V CA -1.860 60.451 62.300 0.020 0.000 0.840 298 V CB 1.455 33.286 31.823 0.015 0.000 0.994 298 V HN 0.728 nan 8.190 nan 0.000 0.431 299 P HA 0.350 nan 4.420 nan 0.000 0.284 299 P C -0.659 176.637 177.300 -0.006 0.000 1.258 299 P CA -0.442 62.660 63.100 0.004 0.000 0.824 299 P CB 1.865 33.563 31.700 -0.003 0.000 1.038 300 V N 3.584 123.496 119.914 -0.003 0.000 2.372 300 V HA 0.009 4.128 4.120 -0.001 0.000 0.261 300 V C 1.823 177.907 176.094 -0.016 0.000 1.055 300 V CA 0.010 62.299 62.300 -0.018 0.000 0.930 300 V CB 0.668 32.482 31.823 -0.015 0.000 1.031 300 V HN 0.489 nan 8.190 nan 0.000 0.479 301 V N 2.598 122.499 119.914 -0.022 0.000 3.306 301 V HA 0.575 4.695 4.120 -0.001 0.000 0.264 301 V C 0.815 176.902 176.094 -0.011 0.000 1.149 301 V CA 1.159 63.449 62.300 -0.016 0.000 1.143 301 V CB -0.411 31.400 31.823 -0.020 0.000 0.767 301 V HN 0.891 nan 8.190 nan 0.000 0.476 302 G N -0.669 108.124 108.800 -0.013 0.000 2.451 302 G HA2 0.594 4.553 3.960 -0.001 0.000 0.292 302 G HA3 0.594 4.553 3.960 -0.001 0.000 0.292 302 G C -1.793 173.105 174.900 -0.004 0.000 1.427 302 G CA -0.799 44.298 45.100 -0.004 0.000 0.792 302 G HN 0.177 nan 8.290 nan 0.000 0.498 303 I N 0.719 121.296 120.570 0.011 0.000 2.465 303 I HA 0.585 4.754 4.170 -0.001 0.000 0.291 303 I C 0.357 176.501 176.117 0.044 0.000 1.014 303 I CA -0.972 60.343 61.300 0.024 0.000 1.093 303 I CB 2.261 40.282 38.000 0.035 0.000 1.267 303 I HN 0.659 nan 8.210 nan 0.000 0.431 304 A N 7.090 129.938 122.820 0.045 0.000 2.444 304 A HA 0.541 4.860 4.320 -0.001 0.000 0.332 304 A C -0.757 176.873 177.584 0.077 0.000 1.430 304 A CA -0.384 51.685 52.037 0.054 0.000 0.975 304 A CB 0.166 19.185 19.000 0.032 0.000 1.147 304 A HN 0.578 nan 8.150 nan 0.000 0.524 305 L N 2.896 124.175 121.223 0.094 0.000 2.281 305 L HA 0.268 4.607 4.340 -0.001 0.000 0.285 305 L C 0.162 177.079 176.870 0.078 0.000 1.074 305 L CA -0.100 54.803 54.840 0.106 0.000 0.817 305 L CB 0.660 42.796 42.059 0.127 0.000 1.168 305 L HN 0.689 nan 8.230 nan 0.000 0.434 306 N N 2.358 121.089 118.700 0.052 0.000 2.406 306 N HA 0.104 4.844 4.740 -0.001 0.000 0.251 306 N C 0.360 175.916 175.510 0.076 0.000 1.069 306 N CA 0.416 53.495 53.050 0.049 0.000 0.947 306 N CB 0.880 39.387 38.487 0.034 0.000 1.111 306 N HN 0.720 nan 8.380 nan 0.000 0.497 307 T N 0.289 114.864 114.554 0.035 0.000 3.132 307 T HA 0.295 4.644 4.350 -0.001 0.000 0.274 307 T C 1.526 176.151 174.700 -0.125 0.000 1.011 307 T CA 0.147 62.211 62.100 -0.061 0.000 0.899 307 T CB 0.104 68.955 68.868 -0.029 0.000 1.089 307 T HN 0.317 nan 8.240 nan 0.000 0.543 308 A N 3.214 126.040 122.820 0.010 0.000 1.971 308 A HA -0.275 4.044 4.320 -0.001 0.000 0.222 308 A C 2.230 179.826 177.584 0.021 0.000 1.182 308 A CA 2.146 54.191 52.037 0.014 0.000 0.649 308 A CB -1.200 17.833 19.000 0.055 0.000 0.818 308 A HN 0.920 nan 8.150 nan 0.000 0.458 309 H N -1.256 117.809 119.070 -0.010 0.000 2.546 309 H HA 0.278 4.833 4.556 -0.001 0.000 0.277 309 H C 0.532 175.865 175.328 0.007 0.000 1.004 309 H CA 0.462 56.508 56.048 -0.003 0.000 1.231 309 H CB -0.647 29.113 29.762 -0.004 0.000 1.382 309 H HN 0.424 nan 8.280 nan 0.000 0.580 310 L N 2.042 123.028 121.223 -0.394 0.000 2.358 310 L HA 0.224 4.563 4.340 -0.001 0.000 0.268 310 L C 0.068 176.886 176.870 -0.088 0.000 1.032 310 L CA -1.315 53.381 54.840 -0.240 0.000 0.805 310 L CB 1.455 43.333 42.059 -0.302 0.000 1.253 310 L HN 0.118 nan 8.230 nan 0.000 0.452 311 D N -1.214 119.174 120.400 -0.020 0.000 2.354 311 D HA 0.011 4.651 4.640 -0.001 0.000 0.247 311 D C 0.651 176.997 176.300 0.077 0.000 1.138 311 D CA -0.530 53.487 54.000 0.028 0.000 0.958 311 D CB 0.785 41.610 40.800 0.042 0.000 1.144 311 D HN 0.615 nan 8.370 nan 0.000 0.458 312 E N -0.287 119.979 120.200 0.111 0.000 2.130 312 E HA -0.300 4.049 4.350 -0.001 0.000 0.196 312 E C 1.250 177.953 176.600 0.171 0.000 0.998 312 E CA 0.969 57.478 56.400 0.182 0.000 0.806 312 E CB -0.156 29.657 29.700 0.188 0.000 0.738 312 E HN 0.621 nan 8.360 nan 0.000 0.459 313 Y N 0.121 120.447 120.300 0.042 0.000 2.200 313 Y HA -0.145 4.405 4.550 -0.001 0.000 0.290 313 Y C 2.115 178.023 175.900 0.013 0.000 1.137 313 Y CA 1.688 59.800 58.100 0.020 0.000 1.163 313 Y CB -0.266 38.199 38.460 0.009 0.000 0.988 313 Y HN 0.121 nan 8.280 nan 0.000 0.518 314 A N -0.306 122.639 122.820 0.207 0.000 2.014 314 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 314 A C 2.316 179.928 177.584 0.047 0.000 1.163 314 A CA 1.319 53.422 52.037 0.110 0.000 0.652 314 A CB -1.194 17.844 19.000 0.064 0.000 0.808 314 A HN 0.512 nan 8.150 nan 0.000 0.449 315 A N 0.325 123.181 122.820 0.061 0.000 1.855 315 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 315 A C 2.088 179.720 177.584 0.081 0.000 1.191 315 A CA 1.750 53.842 52.037 0.091 0.000 0.613 315 A CB -0.452 18.668 19.000 0.200 0.000 0.829 315 A HN 0.498 nan 8.150 nan 0.000 0.442 316 K N -0.539 119.865 120.400 0.007 0.000 2.097 316 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 316 K C 2.129 178.673 176.600 -0.093 0.000 1.049 316 K CA 1.266 57.475 56.287 -0.131 0.000 0.933 316 K CB -0.079 32.270 32.500 -0.253 0.000 0.717 316 K HN 0.502 nan 8.250 nan 0.000 0.442 317 E N 1.140 121.299 120.200 -0.068 0.000 2.047 317 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 317 E C 1.918 178.542 176.600 0.040 0.000 0.987 317 E CA 1.341 57.727 56.400 -0.024 0.000 0.799 317 E CB -0.027 29.674 29.700 0.001 0.000 0.752 317 E HN 0.257 nan 8.360 nan 0.000 0.449 318 A N 1.181 124.031 122.820 0.050 0.000 1.933 318 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 318 A C 2.410 180.069 177.584 0.124 0.000 1.175 318 A CA 1.279 53.372 52.037 0.093 0.000 0.628 318 A CB -0.638 18.405 19.000 0.072 0.000 0.814 318 A HN 0.304 nan 8.150 nan 0.000 0.444 319 I N -0.308 120.309 120.570 0.077 0.000 2.142 319 I HA -0.307 3.862 4.170 -0.001 0.000 0.240 319 I C 3.004 179.146 176.117 0.042 0.000 1.078 319 I CA 1.165 62.501 61.300 0.061 0.000 1.343 319 I CB -0.339 37.674 38.000 0.021 0.000 1.046 319 I HN 0.367 nan 8.210 nan 0.000 0.405 320 A N -0.020 122.813 122.820 0.021 0.000 1.908 320 A HA -0.324 3.996 4.320 -0.001 0.000 0.218 320 A C 2.166 179.773 177.584 0.039 0.000 1.181 320 A CA 2.257 54.300 52.037 0.009 0.000 0.627 320 A CB -1.067 17.927 19.000 -0.010 0.000 0.818 320 A HN 0.589 nan 8.150 nan 0.000 0.445 321 H N -0.145 118.926 119.070 0.002 0.000 2.321 321 H HA -0.098 4.458 4.556 -0.001 0.000 0.300 321 H C 2.098 177.437 175.328 0.017 0.000 1.087 321 H CA 2.465 58.521 56.048 0.013 0.000 1.319 321 H CB -0.401 29.376 29.762 0.025 0.000 1.379 321 H HN 0.373 nan 8.280 nan 0.000 0.501 322 T N 0.757 115.322 114.554 0.018 0.000 2.708 322 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 322 T C 2.200 176.854 174.700 -0.077 0.000 1.037 322 T CA 1.652 63.735 62.100 -0.028 0.000 1.146 322 T CB -0.302 68.615 68.868 0.081 0.000 0.865 322 T HN 0.304 nan 8.240 nan 0.000 0.435 323 I N 1.368 121.912 120.570 -0.043 0.000 2.208 323 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 323 I C 2.896 178.971 176.117 -0.070 0.000 1.097 323 I CA 1.211 62.485 61.300 -0.044 0.000 1.363 323 I CB -0.456 37.527 38.000 -0.028 0.000 1.051 323 I HN 0.208 nan 8.210 nan 0.000 0.413 324 A N -0.080 122.681 122.820 -0.099 0.000 1.930 324 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 324 A C 2.347 179.849 177.584 -0.137 0.000 1.175 324 A CA 1.695 53.668 52.037 -0.106 0.000 0.627 324 A CB -0.534 18.404 19.000 -0.103 0.000 0.815 324 A HN 0.481 nan 8.150 nan 0.000 0.443 325 E N -0.545 119.521 120.200 -0.222 0.000 2.107 325 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 325 E C 1.923 178.457 176.600 -0.110 0.000 0.982 325 E CA 1.657 57.935 56.400 -0.204 0.000 0.809 325 E CB 0.028 29.537 29.700 -0.318 0.000 0.756 325 E HN 0.740 nan 8.360 nan 0.000 0.459 326 T N -4.240 110.261 114.554 -0.090 0.000 2.990 326 T HA 0.245 4.595 4.350 -0.001 0.000 0.249 326 T C 1.426 176.102 174.700 -0.040 0.000 1.039 326 T CA 0.607 62.675 62.100 -0.054 0.000 1.036 326 T CB 0.621 69.464 68.868 -0.042 0.000 0.994 326 T HN 0.239 nan 8.240 nan 0.000 0.489 327 G N 1.536 110.310 108.800 -0.043 0.000 2.179 327 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.257 327 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.257 327 G C -0.165 174.722 174.900 -0.022 0.000 1.010 327 G CA 0.529 45.610 45.100 -0.030 0.000 0.736 327 G HN 0.653 nan 8.290 nan 0.000 0.513 328 L N -0.390 120.820 121.223 -0.021 0.000 2.319 328 L HA 0.538 4.878 4.340 -0.001 0.000 0.267 328 L C -2.005 174.860 176.870 -0.008 0.000 1.011 328 L CA -2.670 52.163 54.840 -0.013 0.000 0.818 328 L CB 1.985 44.038 42.059 -0.011 0.000 1.316 328 L HN -0.173 nan 8.230 nan 0.000 0.432 329 P HA 0.039 nan 4.420 nan 0.000 0.266 329 P C -1.028 176.278 177.300 0.010 0.000 1.195 329 P CA -0.206 62.896 63.100 0.003 0.000 0.768 329 P CB 0.567 32.271 31.700 0.007 0.000 0.838 330 C N 2.241 121.550 119.300 0.016 0.000 3.171 330 C HA 0.798 5.257 4.460 -0.001 0.000 0.336 330 C C -0.760 174.256 174.990 0.043 0.000 1.198 330 C CA 0.266 59.303 59.018 0.032 0.000 1.319 330 C CB 1.074 28.834 27.740 0.033 0.000 1.682 330 C HN 0.752 nan 8.230 nan 0.000 0.497 331 T N 1.747 116.345 114.554 0.075 0.000 2.700 331 T HA 0.350 4.700 4.350 -0.001 0.000 0.307 331 T C -2.362 172.435 174.700 0.162 0.000 1.580 331 T CA -0.157 62.017 62.100 0.124 0.000 0.992 331 T CB 1.498 70.444 68.868 0.129 0.000 1.577 331 T HN 0.823 nan 8.240 nan 0.000 0.496 332 D N 2.299 122.857 120.400 0.264 0.000 2.456 332 D HA 0.272 4.912 4.640 -0.001 0.000 0.219 332 D C 1.886 178.258 176.300 0.119 0.000 1.126 332 D CA -0.233 53.865 54.000 0.162 0.000 0.890 332 D CB 0.961 41.833 40.800 0.120 0.000 1.025 332 D HN 0.453 nan 8.370 nan 0.000 0.511 333 V N 2.530 122.495 119.914 0.086 0.000 2.392 333 V HA -0.209 3.910 4.120 -0.001 0.000 0.249 333 V C 1.963 178.088 176.094 0.052 0.000 1.059 333 V CA 1.195 63.539 62.300 0.074 0.000 1.051 333 V CB -0.893 30.959 31.823 0.049 0.000 0.658 333 V HN 0.362 nan 8.190 nan 0.000 0.455 334 V N 0.235 120.164 119.914 0.025 0.000 2.515 334 V HA -0.129 3.991 4.120 -0.001 0.000 0.250 334 V C 2.809 178.859 176.094 -0.073 0.000 1.058 334 V CA 2.518 64.832 62.300 0.022 0.000 1.064 334 V CB -0.801 31.042 31.823 0.034 0.000 0.675 334 V HN 0.585 nan 8.190 nan 0.000 0.461 335 R N -0.919 119.456 120.500 -0.208 0.000 2.075 335 R HA 0.050 4.390 4.340 -0.001 0.000 0.220 335 R C 1.426 177.369 176.300 -0.596 0.000 1.118 335 R CA 1.209 56.994 56.100 -0.524 0.000 0.986 335 R CB 0.096 29.866 30.300 -0.883 0.000 0.884 335 R HN 0.458 nan 8.270 nan 0.000 0.439 336 F N 0.064 120.028 119.950 0.023 0.000 2.698 336 F HA 0.460 4.986 4.527 -0.001 0.000 0.304 336 F C 0.373 176.190 175.800 0.028 0.000 1.108 336 F CA 0.196 58.208 58.000 0.018 0.000 1.263 336 F CB 1.236 40.242 39.000 0.009 0.000 1.013 336 F HN 0.231 nan 8.300 nan 0.000 0.532 337 G N 0.647 109.534 108.800 0.145 0.000 2.692 337 G HA2 0.143 4.103 3.960 -0.001 0.000 0.686 337 G HA3 0.143 4.103 3.960 -0.001 0.000 0.686 337 G C 0.377 175.347 174.900 0.117 0.000 1.243 337 G CA -0.532 44.642 45.100 0.123 0.000 0.782 337 G HN 0.487 nan 8.290 nan 0.000 0.625 338 A N 0.057 122.937 122.820 0.099 0.000 2.275 338 A HA 0.356 4.675 4.320 -0.001 0.000 0.212 338 A C 1.787 179.419 177.584 0.080 0.000 1.201 338 A CA 1.559 53.644 52.037 0.080 0.000 0.843 338 A CB -0.114 18.922 19.000 0.060 0.000 0.873 338 A HN 0.666 nan 8.150 nan 0.000 0.492 339 D N 0.278 120.730 120.400 0.086 0.000 2.133 339 D HA -0.153 4.486 4.640 -0.001 0.000 0.195 339 D C 1.999 178.341 176.300 0.070 0.000 0.997 339 D CA 1.479 55.529 54.000 0.083 0.000 0.840 339 D CB -0.313 40.533 40.800 0.077 0.000 0.947 339 D HN 0.214 nan 8.370 nan 0.000 0.452 340 V N 0.790 120.742 119.914 0.062 0.000 2.255 340 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 340 V C 2.568 178.688 176.094 0.043 0.000 1.051 340 V CA 1.372 63.700 62.300 0.047 0.000 1.018 340 V CB -0.450 31.399 31.823 0.042 0.000 0.641 340 V HN 0.231 nan 8.190 nan 0.000 0.445 341 L N -1.111 120.140 121.223 0.046 0.000 2.179 341 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 341 L C 2.370 179.263 176.870 0.037 0.000 1.096 341 L CA 0.690 55.551 54.840 0.036 0.000 0.779 341 L CB -0.487 41.593 42.059 0.035 0.000 0.922 341 L HN 0.332 nan 8.230 nan 0.000 0.443 342 L N 0.171 121.427 121.223 0.054 0.000 2.083 342 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 342 L C 2.006 178.903 176.870 0.046 0.000 1.083 342 L CA 1.831 56.709 54.840 0.062 0.000 0.752 342 L CB -0.632 41.487 42.059 0.100 0.000 0.899 342 L HN 0.173 nan 8.230 nan 0.000 0.433 343 D N -0.059 120.375 120.400 0.056 0.000 2.123 343 D HA -0.181 4.458 4.640 -0.001 0.000 0.196 343 D C 2.204 178.516 176.300 0.020 0.000 0.992 343 D CA 1.592 55.621 54.000 0.048 0.000 0.833 343 D CB -0.217 40.613 40.800 0.051 0.000 0.954 343 D HN 0.493 nan 8.370 nan 0.000 0.455 344 A N 0.799 123.628 122.820 0.014 0.000 1.933 344 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 344 A C 1.617 179.192 177.584 -0.015 0.000 1.175 344 A CA 0.629 52.666 52.037 0.001 0.000 0.628 344 A CB -0.474 18.528 19.000 0.003 0.000 0.814 344 A HN 0.098 nan 8.150 nan 0.000 0.444 348 N N 0.000 118.680 118.700 -0.033 0.000 1.763 348 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 348 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 348 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667