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 1dcu_1_D DATA FIRST_RESID 17 DATA SEQUENCE EIITLTSWLL QQEQKGIIDA ELTIVLSSIS MACKQIASLV QRANISNLTG DATA SEQUENCE XXXXXXXXXE DQKKLDVISN EVFSNCLRSS GRTGIIASEE EDVPVAVEES DATA SEQUENCE YSGNYIVVFD PLDGSSNLDA AVSTGSIFGI YSPNDEcLPX XXXXXXDNTL DATA SEQUENCE GTEEQRcIVN VCQPGSNLLA AGYCMYSSSV IFVLTIGKGV FVFTLDPLYG DATA SEQUENCE EFVLTQENLQ IPKSGKIYSF NEGNYKLWDE NLKKYIDDLK EPGPSGKPYS DATA SEQUENCE ARYIGSLVGD FHRTLLYGGI YGYPRDKKSK NGKLRLLYEC APMSFIVEQA DATA SEQUENCE GGKGSDGHQR VLDIQPTEIH QRVPLYIGST EEVEKVEKYL A 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.580 176.600 -0.034 0.000 1.382 17 E CA 0.000 56.328 56.400 -0.119 0.000 0.976 17 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 18 I N -0.501 120.072 120.570 0.004 0.000 2.107 18 I HA 0.011 4.180 4.170 -0.002 0.000 0.204 18 I C 0.980 177.133 176.117 0.060 0.000 1.033 18 I CA 0.642 61.959 61.300 0.029 0.000 1.346 18 I CB -0.380 37.642 38.000 0.038 0.000 1.111 18 I HN 0.501 nan 8.210 nan 0.000 0.395 19 I N 2.210 122.839 120.570 0.098 0.000 2.304 19 I HA 0.176 4.345 4.170 -0.002 0.000 0.291 19 I C 0.456 176.695 176.117 0.204 0.000 1.018 19 I CA -0.137 61.257 61.300 0.157 0.000 1.260 19 I CB 0.311 38.438 38.000 0.211 0.000 1.390 19 I HN 0.424 nan 8.210 nan 0.000 0.475 20 T N 2.653 117.321 114.554 0.190 0.000 2.881 20 T HA 0.344 4.693 4.350 -0.002 0.000 0.278 20 T C 1.097 175.939 174.700 0.236 0.000 0.982 20 T CA -0.697 61.519 62.100 0.194 0.000 0.989 20 T CB 1.678 70.610 68.868 0.106 0.000 1.058 20 T HN 0.369 nan 8.240 nan 0.000 0.529 21 L N 1.173 122.461 121.223 0.108 0.000 2.042 21 L HA 0.002 4.341 4.340 -0.002 0.000 0.210 21 L C 2.565 179.426 176.870 -0.015 0.000 1.076 21 L CA 2.145 56.859 54.840 -0.209 0.000 0.749 21 L CB -1.520 40.217 42.059 -0.537 0.000 0.893 21 L HN 0.953 nan 8.230 nan 0.000 0.432 22 T N -1.148 113.411 114.554 0.009 0.000 2.821 22 T HA -0.110 4.239 4.350 -0.002 0.000 0.267 22 T C 1.980 176.715 174.700 0.058 0.000 1.046 22 T CA 1.458 63.566 62.100 0.012 0.000 1.139 22 T CB -0.202 68.666 68.868 -0.000 0.000 0.871 22 T HN 0.389 nan 8.240 nan 0.000 0.454 23 S N 0.160 115.919 115.700 0.099 0.000 2.345 23 S HA -0.104 4.365 4.470 -0.002 0.000 0.220 23 S C 1.565 176.250 174.600 0.141 0.000 1.031 23 S CA 1.088 59.348 58.200 0.102 0.000 0.996 23 S CB -0.499 62.770 63.200 0.114 0.000 0.882 23 S HN 0.701 nan 8.310 nan 0.000 0.445 24 W N 2.251 123.571 121.300 0.033 0.000 2.342 24 W HA -0.085 4.574 4.660 -0.002 0.000 0.297 24 W C 1.667 178.169 176.519 -0.028 0.000 1.213 24 W CA 1.101 58.471 57.345 0.041 0.000 1.251 24 W CB -0.320 29.257 29.460 0.194 0.000 1.136 24 W HN 0.202 nan 8.180 nan 0.000 0.526 25 L N -0.137 121.196 121.223 0.184 0.000 2.056 25 L HA -0.225 4.114 4.340 -0.002 0.000 0.207 25 L C 2.448 179.234 176.870 -0.140 0.000 1.078 25 L CA 1.151 55.988 54.840 -0.005 0.000 0.749 25 L CB -0.870 41.217 42.059 0.046 0.000 0.901 25 L HN 0.038 nan 8.230 nan 0.000 0.433 26 L N -0.901 120.273 121.223 -0.082 0.000 2.141 26 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 26 L C 2.582 179.378 176.870 -0.123 0.000 1.094 26 L CA 1.056 55.847 54.840 -0.083 0.000 0.763 26 L CB -0.410 41.623 42.059 -0.043 0.000 0.908 26 L HN 0.342 nan 8.230 nan 0.000 0.437 27 Q N -0.616 119.084 119.800 -0.167 0.000 2.119 27 Q HA -0.184 4.155 4.340 -0.002 0.000 0.201 27 Q C 2.242 178.075 176.000 -0.278 0.000 0.972 27 Q CA 1.004 56.687 55.803 -0.200 0.000 0.847 27 Q CB -0.024 28.587 28.738 -0.210 0.000 0.903 27 Q HN 0.474 nan 8.270 nan 0.000 0.433 28 Q N 0.498 120.039 119.800 -0.431 0.000 2.224 28 Q HA -0.152 4.187 4.340 -0.002 0.000 0.203 28 Q C 1.801 177.661 176.000 -0.233 0.000 0.970 28 Q CA 0.889 56.439 55.803 -0.422 0.000 0.865 28 Q CB -0.088 28.274 28.738 -0.626 0.000 0.922 28 Q HN 0.405 nan 8.270 nan 0.000 0.445 29 E N 1.107 121.196 120.200 -0.184 0.000 2.112 29 E HA -0.156 4.193 4.350 -0.002 0.000 0.190 29 E C 1.826 178.373 176.600 -0.088 0.000 0.979 29 E CA 0.658 56.991 56.400 -0.112 0.000 0.814 29 E CB 0.223 29.868 29.700 -0.091 0.000 0.762 29 E HN 0.408 nan 8.360 nan 0.000 0.460 30 Q N 0.394 120.134 119.800 -0.101 0.000 2.172 30 Q HA -0.072 4.267 4.340 -0.002 0.000 0.200 30 Q C 1.401 177.356 176.000 -0.075 0.000 0.964 30 Q CA 0.857 56.615 55.803 -0.075 0.000 0.855 30 Q CB 0.165 28.861 28.738 -0.069 0.000 0.918 30 Q HN 0.074 nan 8.270 nan 0.000 0.444 31 K N -0.722 119.619 120.400 -0.099 0.000 2.487 31 K HA 0.074 4.393 4.320 -0.002 0.000 0.192 31 K C 0.748 177.311 176.600 -0.061 0.000 1.027 31 K CA 0.467 56.706 56.287 -0.080 0.000 1.054 31 K CB 0.284 32.724 32.500 -0.099 0.000 0.824 31 K HN 0.400 nan 8.250 nan 0.000 0.510 32 G N 1.651 110.415 108.800 -0.059 0.000 2.153 32 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.252 32 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.252 32 G C 0.713 175.593 174.900 -0.033 0.000 0.994 32 G CA 0.272 45.350 45.100 -0.037 0.000 0.698 32 G HN 0.356 nan 8.290 nan 0.000 0.521 33 I N 0.115 120.650 120.570 -0.059 0.000 2.546 33 I HA 0.160 4.329 4.170 -0.002 0.000 0.255 33 I C 1.498 177.597 176.117 -0.029 0.000 1.163 33 I CA 1.351 62.623 61.300 -0.048 0.000 1.457 33 I CB -0.173 37.773 38.000 -0.091 0.000 1.092 33 I HN 0.519 nan 8.210 nan 0.000 0.434 34 I N -4.291 116.252 120.570 -0.045 0.000 2.894 34 I HA 0.442 4.611 4.170 -0.002 0.000 0.302 34 I C -0.611 175.500 176.117 -0.010 0.000 1.188 34 I CA -1.031 60.257 61.300 -0.019 0.000 1.014 34 I CB 1.908 39.880 38.000 -0.047 0.000 1.242 34 I HN -0.257 nan 8.210 nan 0.000 0.430 35 D N 1.948 122.365 120.400 0.027 0.000 2.352 35 D HA 0.185 4.824 4.640 -0.002 0.000 0.238 35 D C 0.992 177.294 176.300 0.004 0.000 1.286 35 D CA 0.743 54.769 54.000 0.044 0.000 0.923 35 D CB 1.739 42.616 40.800 0.127 0.000 1.146 35 D HN 0.762 nan 8.370 nan 0.000 0.471 36 A N 1.307 124.134 122.820 0.012 0.000 1.874 36 A HA -0.127 4.192 4.320 -0.002 0.000 0.214 36 A C 1.957 179.538 177.584 -0.006 0.000 1.189 36 A CA 1.525 53.559 52.037 -0.004 0.000 0.615 36 A CB -0.496 18.506 19.000 0.004 0.000 0.830 36 A HN 0.790 nan 8.150 nan 0.000 0.443 37 E N -0.614 119.608 120.200 0.035 0.000 2.086 37 E HA -0.257 4.092 4.350 -0.002 0.000 0.200 37 E C 1.825 178.387 176.600 -0.062 0.000 1.012 37 E CA 1.726 58.159 56.400 0.055 0.000 0.812 37 E CB -0.189 29.631 29.700 0.200 0.000 0.743 37 E HN 0.443 nan 8.360 nan 0.000 0.453 38 L N 0.300 121.428 121.223 -0.158 0.000 2.179 38 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 38 L C 2.179 178.933 176.870 -0.193 0.000 1.096 38 L CA 1.717 56.333 54.840 -0.374 0.000 0.779 38 L CB -0.439 41.336 42.059 -0.472 0.000 0.922 38 L HN 0.078 nan 8.230 nan 0.000 0.443 39 T N -0.087 114.400 114.554 -0.112 0.000 2.777 39 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 39 T C 1.988 176.641 174.700 -0.079 0.000 1.040 39 T CA 1.883 63.937 62.100 -0.078 0.000 1.141 39 T CB -0.266 68.564 68.868 -0.062 0.000 0.868 39 T HN 0.283 nan 8.240 nan 0.000 0.444 40 I N 0.900 121.424 120.570 -0.077 0.000 2.163 40 I HA -0.180 3.989 4.170 -0.002 0.000 0.243 40 I C 2.509 178.563 176.117 -0.106 0.000 1.085 40 I CA 1.058 62.312 61.300 -0.076 0.000 1.347 40 I CB -0.599 37.370 38.000 -0.052 0.000 1.044 40 I HN 0.087 nan 8.210 nan 0.000 0.408 41 V N 1.150 120.987 119.914 -0.128 0.000 2.287 41 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 41 V C 2.396 178.404 176.094 -0.143 0.000 1.053 41 V CA 1.850 64.060 62.300 -0.151 0.000 1.027 41 V CB -0.521 31.192 31.823 -0.184 0.000 0.646 41 V HN 0.376 nan 8.190 nan 0.000 0.447 42 L N -0.567 120.589 121.223 -0.112 0.000 2.141 42 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 42 L C 2.671 179.477 176.870 -0.107 0.000 1.094 42 L CA 1.591 56.389 54.840 -0.069 0.000 0.763 42 L CB -0.535 41.534 42.059 0.017 0.000 0.908 42 L HN 0.328 nan 8.230 nan 0.000 0.437 43 S N -0.752 114.880 115.700 -0.113 0.000 2.355 43 S HA -0.159 4.310 4.470 -0.002 0.000 0.222 43 S C 2.218 176.734 174.600 -0.140 0.000 1.031 43 S CA 1.614 59.738 58.200 -0.127 0.000 0.993 43 S CB -0.029 63.115 63.200 -0.094 0.000 0.859 43 S HN 0.382 nan 8.310 nan 0.000 0.453 44 S N 1.396 117.009 115.700 -0.145 0.000 2.383 44 S HA -0.028 4.441 4.470 -0.002 0.000 0.229 44 S C 1.715 176.199 174.600 -0.193 0.000 1.030 44 S CA 1.344 59.439 58.200 -0.174 0.000 1.002 44 S CB -0.429 62.643 63.200 -0.214 0.000 0.829 44 S HN 0.499 nan 8.310 nan 0.000 0.467 45 I N 1.914 122.369 120.570 -0.192 0.000 2.142 45 I HA -0.194 3.975 4.170 -0.002 0.000 0.240 45 I C 2.707 178.790 176.117 -0.057 0.000 1.078 45 I CA 1.448 62.653 61.300 -0.158 0.000 1.343 45 I CB -0.607 37.226 38.000 -0.278 0.000 1.046 45 I HN 0.371 nan 8.210 nan 0.000 0.405 46 S N 0.781 116.367 115.700 -0.190 0.000 2.399 46 S HA -0.257 4.212 4.470 -0.002 0.000 0.231 46 S C 1.971 176.560 174.600 -0.019 0.000 1.022 46 S CA 1.299 59.294 58.200 -0.342 0.000 0.983 46 S CB -0.557 62.187 63.200 -0.759 0.000 0.803 46 S HN 0.346 nan 8.310 nan 0.000 0.480 47 M N 2.974 122.546 119.600 -0.046 0.000 2.086 47 M HA 0.148 4.627 4.480 -0.002 0.000 0.261 47 M C 2.247 178.563 176.300 0.027 0.000 1.067 47 M CA 1.557 56.850 55.300 -0.011 0.000 1.116 47 M CB -1.254 31.313 32.600 -0.055 0.000 1.348 47 M HN 0.370 nan 8.290 nan 0.000 0.407 48 A N -0.709 122.116 122.820 0.007 0.000 1.883 48 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 48 A C 2.363 180.060 177.584 0.189 0.000 1.186 48 A CA 2.050 54.116 52.037 0.048 0.000 0.624 48 A CB -1.635 17.351 19.000 -0.025 0.000 0.822 48 A HN 0.716 nan 8.150 nan 0.000 0.444 49 C N -0.679 118.806 119.300 0.308 0.000 2.425 49 C HA -0.077 4.382 4.460 -0.002 0.000 0.277 49 C C 2.670 177.915 174.990 0.424 0.000 1.280 49 C CA 1.288 60.609 59.018 0.505 0.000 1.744 49 C CB -1.127 27.008 27.740 0.658 0.000 1.989 49 C HN 0.621 nan 8.230 nan 0.000 0.491 50 K N 0.441 121.026 120.400 0.308 0.000 2.148 50 K HA -0.159 4.160 4.320 -0.002 0.000 0.204 50 K C 2.169 178.813 176.600 0.073 0.000 1.050 50 K CA 1.202 57.581 56.287 0.154 0.000 0.942 50 K CB -0.200 32.319 32.500 0.031 0.000 0.724 50 K HN 0.624 nan 8.250 nan 0.000 0.446 51 Q N 0.417 120.256 119.800 0.064 0.000 2.123 51 Q HA -0.058 4.281 4.340 -0.002 0.000 0.199 51 Q C 2.113 178.111 176.000 -0.004 0.000 0.966 51 Q CA 1.041 56.857 55.803 0.022 0.000 0.845 51 Q CB -0.021 28.729 28.738 0.020 0.000 0.907 51 Q HN 0.339 nan 8.270 nan 0.000 0.439 52 I N 0.723 121.301 120.570 0.013 0.000 2.252 52 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 52 I C 2.462 178.358 176.117 -0.368 0.000 1.102 52 I CA 0.748 61.971 61.300 -0.129 0.000 1.385 52 I CB -0.430 37.546 38.000 -0.039 0.000 1.064 52 I HN 0.130 nan 8.210 nan 0.000 0.414 53 A N 0.028 122.644 122.820 -0.340 0.000 1.903 53 A HA -0.308 4.011 4.320 -0.002 0.000 0.219 53 A C 2.494 180.001 177.584 -0.128 0.000 1.191 53 A CA 2.554 54.441 52.037 -0.249 0.000 0.638 53 A CB -0.973 18.109 19.000 0.137 0.000 0.823 53 A HN 0.404 nan 8.150 nan 0.000 0.451 54 S N -0.603 115.053 115.700 -0.073 0.000 2.353 54 S HA -0.127 4.342 4.470 -0.002 0.000 0.222 54 S C 1.940 176.504 174.600 -0.059 0.000 1.035 54 S CA 1.549 59.719 58.200 -0.048 0.000 1.025 54 S CB -0.531 62.650 63.200 -0.032 0.000 0.902 54 S HN 0.491 nan 8.310 nan 0.000 0.440 55 L N 0.973 122.152 121.223 -0.073 0.000 2.013 55 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 55 L C 2.474 179.302 176.870 -0.069 0.000 1.073 55 L CA 1.240 56.043 54.840 -0.061 0.000 0.753 55 L CB -0.864 41.161 42.059 -0.056 0.000 0.890 55 L HN 0.226 nan 8.230 nan 0.000 0.432 56 V N -0.301 119.541 119.914 -0.121 0.000 2.287 56 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 56 V C 2.482 178.554 176.094 -0.037 0.000 1.053 56 V CA 1.991 64.237 62.300 -0.090 0.000 1.027 56 V CB -0.635 31.094 31.823 -0.156 0.000 0.646 56 V HN 0.525 nan 8.190 nan 0.000 0.447 57 Q N -0.401 119.380 119.800 -0.032 0.000 2.167 57 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 57 Q C 2.043 178.039 176.000 -0.006 0.000 0.970 57 Q CA 1.170 56.970 55.803 -0.004 0.000 0.855 57 Q CB -0.123 28.616 28.738 0.002 0.000 0.911 57 Q HN 0.599 nan 8.270 nan 0.000 0.438 58 R N -0.372 120.119 120.500 -0.015 0.000 2.393 58 R HA 0.287 4.626 4.340 -0.002 0.000 0.244 58 R C 1.740 178.035 176.300 -0.008 0.000 0.920 58 R CA 0.358 56.452 56.100 -0.010 0.000 1.076 58 R CB 0.274 30.566 30.300 -0.013 0.000 1.119 58 R HN 0.110 nan 8.270 nan 0.000 0.524 59 A N 2.087 124.901 122.820 -0.009 0.000 1.927 59 A HA -0.265 4.054 4.320 -0.002 0.000 0.220 59 A C 1.647 179.231 177.584 -0.000 0.000 1.185 59 A CA 1.721 53.755 52.037 -0.005 0.000 0.639 59 A CB -0.376 18.622 19.000 -0.003 0.000 0.820 59 A HN 0.249 nan 8.150 nan 0.000 0.451 60 N N -0.084 118.617 118.700 0.002 0.000 2.223 60 N HA -0.090 4.649 4.740 -0.002 0.000 0.185 60 N C 1.576 177.087 175.510 0.002 0.000 1.016 60 N CA 1.556 54.608 53.050 0.003 0.000 0.863 60 N CB -0.447 38.043 38.487 0.005 0.000 0.983 60 N HN 0.640 nan 8.380 nan 0.000 0.429 61 I N 0.217 120.786 120.570 -0.000 0.000 2.235 61 I HA -0.140 4.029 4.170 -0.002 0.000 0.241 61 I C 2.036 178.152 176.117 -0.002 0.000 1.085 61 I CA 0.630 61.929 61.300 -0.001 0.000 1.378 61 I CB -0.268 37.730 38.000 -0.003 0.000 1.076 61 I HN -0.030 nan 8.210 nan 0.000 0.415 62 S N 1.118 116.817 115.700 -0.002 0.000 2.387 62 S HA -0.167 4.302 4.470 -0.002 0.000 0.230 62 S C 1.615 176.215 174.600 -0.000 0.000 1.035 62 S CA 1.383 59.582 58.200 -0.002 0.000 1.014 62 S CB -0.406 62.792 63.200 -0.003 0.000 0.836 62 S HN 0.427 nan 8.310 nan 0.000 0.466 63 N N 1.239 119.940 118.700 0.001 0.000 2.521 63 N HA 0.091 4.830 4.740 -0.002 0.000 0.188 63 N C 0.421 175.932 175.510 0.002 0.000 1.146 63 N CA 0.318 53.369 53.050 0.002 0.000 0.893 63 N CB -0.200 38.290 38.487 0.004 0.000 0.975 63 N HN 0.414 nan 8.380 nan 0.000 0.451 64 L N 1.096 122.320 121.223 0.002 0.000 2.862 64 L HA 0.169 4.508 4.340 -0.002 0.000 0.240 64 L C 0.939 177.810 176.870 0.001 0.000 1.283 64 L CA 0.056 54.897 54.840 0.002 0.000 1.117 64 L CB -1.400 40.660 42.059 0.001 0.000 1.444 64 L HN 0.167 nan 8.230 nan 0.000 0.456 65 T N -1.028 113.527 114.554 0.002 0.000 4.039 65 T HA -0.021 4.329 4.350 -0.002 0.000 0.352 65 T C 0.659 175.359 174.700 0.001 0.000 0.756 65 T CA 0.789 62.890 62.100 0.001 0.000 1.923 65 T CB -1.631 67.238 68.868 0.002 0.000 1.848 65 T HN 0.713 nan 8.240 nan 0.000 0.835 77 D N 0.898 121.304 120.400 0.010 0.000 2.788 77 D HA 0.535 5.174 4.640 -0.002 0.000 0.247 77 D C 0.676 176.983 176.300 0.012 0.000 1.236 77 D CA -0.006 54.001 54.000 0.011 0.000 0.898 77 D CB 1.760 42.566 40.800 0.009 0.000 1.401 77 D HN 0.574 nan 8.370 nan 0.000 0.549 78 Q N 1.204 121.013 119.800 0.014 0.000 2.152 78 Q HA -0.158 4.181 4.340 -0.002 0.000 0.206 78 Q C 2.501 178.509 176.000 0.015 0.000 0.985 78 Q CA 3.588 59.401 55.803 0.017 0.000 0.863 78 Q CB -0.323 28.427 28.738 0.020 0.000 0.904 78 Q HN 0.724 nan 8.270 nan 0.000 0.422 79 K N 0.155 120.561 120.400 0.011 0.000 2.032 79 K HA -0.155 4.164 4.320 -0.002 0.000 0.209 79 K C 2.263 178.869 176.600 0.011 0.000 1.048 79 K CA 2.320 58.612 56.287 0.008 0.000 0.927 79 K CB -1.717 30.786 32.500 0.005 0.000 0.712 79 K HN 0.548 nan 8.250 nan 0.000 0.441 80 K N 0.875 121.282 120.400 0.011 0.000 2.032 80 K HA 0.089 4.408 4.320 -0.002 0.000 0.209 80 K C 2.389 178.999 176.600 0.017 0.000 1.048 80 K CA 1.548 57.843 56.287 0.013 0.000 0.927 80 K CB -0.962 31.544 32.500 0.011 0.000 0.712 80 K HN 0.422 nan 8.250 nan 0.000 0.441 81 L N 0.842 122.075 121.223 0.016 0.000 2.127 81 L HA -0.227 4.112 4.340 -0.002 0.000 0.211 81 L C 2.154 179.043 176.870 0.031 0.000 1.089 81 L CA 1.336 56.187 54.840 0.018 0.000 0.757 81 L CB -0.397 41.668 42.059 0.011 0.000 0.899 81 L HN 0.472 nan 8.230 nan 0.000 0.434 82 D N -0.651 119.767 120.400 0.030 0.000 2.123 82 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 82 D C 2.239 178.570 176.300 0.051 0.000 0.992 82 D CA 1.291 55.313 54.000 0.037 0.000 0.833 82 D CB -0.139 40.671 40.800 0.018 0.000 0.954 82 D HN 0.173 nan 8.370 nan 0.000 0.455 83 V N 1.271 121.210 119.914 0.040 0.000 2.283 83 V HA -0.185 3.934 4.120 -0.002 0.000 0.243 83 V C 2.599 178.727 176.094 0.057 0.000 1.039 83 V CA 1.023 63.349 62.300 0.044 0.000 1.016 83 V CB -0.391 31.450 31.823 0.030 0.000 0.650 83 V HN 0.141 nan 8.190 nan 0.000 0.449 84 I N 0.334 120.932 120.570 0.047 0.000 2.208 84 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 84 I C 2.557 178.719 176.117 0.074 0.000 1.097 84 I CA 1.685 63.014 61.300 0.048 0.000 1.363 84 I CB -0.456 37.562 38.000 0.030 0.000 1.051 84 I HN 0.254 nan 8.210 nan 0.000 0.413 85 S N 0.705 116.462 115.700 0.095 0.000 2.382 85 S HA -0.143 4.327 4.470 -0.002 0.000 0.228 85 S C 1.758 176.493 174.600 0.225 0.000 1.027 85 S CA 1.202 59.498 58.200 0.159 0.000 0.991 85 S CB -0.347 62.962 63.200 0.181 0.000 0.823 85 S HN 0.449 nan 8.310 nan 0.000 0.469 86 N N 1.325 120.140 118.700 0.192 0.000 2.244 86 N HA -0.058 4.681 4.740 -0.002 0.000 0.183 86 N C 1.589 177.212 175.510 0.188 0.000 1.016 86 N CA 0.930 54.107 53.050 0.211 0.000 0.866 86 N CB -0.231 38.342 38.487 0.142 0.000 0.980 86 N HN 0.573 nan 8.380 nan 0.000 0.430 87 E N 0.018 120.290 120.200 0.121 0.000 2.107 87 E HA -0.036 4.313 4.350 -0.002 0.000 0.191 87 E C 1.949 178.590 176.600 0.068 0.000 0.982 87 E CA 0.444 56.894 56.400 0.084 0.000 0.809 87 E CB 0.090 29.823 29.700 0.055 0.000 0.756 87 E HN 0.021 nan 8.360 nan 0.000 0.459 88 V N 1.300 121.261 119.914 0.079 0.000 2.255 88 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 88 V C 2.025 178.123 176.094 0.007 0.000 1.051 88 V CA 1.949 64.276 62.300 0.045 0.000 1.018 88 V CB -0.518 31.345 31.823 0.066 0.000 0.641 88 V HN 0.261 nan 8.190 nan 0.000 0.445 89 F N 1.483 121.359 119.950 -0.123 0.000 2.091 89 F HA -0.255 4.271 4.527 -0.001 0.000 0.299 89 F C 2.545 178.229 175.800 -0.195 0.000 1.103 89 F CA 2.143 59.968 58.000 -0.292 0.000 1.228 89 F CB -0.381 38.327 39.000 -0.487 0.000 0.984 89 F HN 0.142 nan 8.300 nan 0.000 0.477 90 S N 0.604 116.279 115.700 -0.041 0.000 2.368 90 S HA -0.188 4.281 4.470 -0.002 0.000 0.224 90 S C 1.693 176.188 174.600 -0.174 0.000 1.029 90 S CA 1.267 59.396 58.200 -0.119 0.000 0.988 90 S CB -0.559 62.653 63.200 0.021 0.000 0.838 90 S HN 0.460 nan 8.310 nan 0.000 0.462 91 N N 1.193 119.828 118.700 -0.109 0.000 2.166 91 N HA -0.046 4.693 4.740 -0.002 0.000 0.186 91 N C 1.658 177.076 175.510 -0.153 0.000 1.019 91 N CA 0.967 53.956 53.050 -0.101 0.000 0.856 91 N CB -0.728 37.724 38.487 -0.059 0.000 0.993 91 N HN 0.388 nan 8.380 nan 0.000 0.426 92 C N -0.048 119.120 119.300 -0.220 0.000 2.448 92 C HA 0.094 4.553 4.460 -0.002 0.000 0.280 92 C C 2.187 176.990 174.990 -0.311 0.000 1.398 92 C CA 0.094 58.968 59.018 -0.240 0.000 1.774 92 C CB -0.897 26.696 27.740 -0.244 0.000 1.888 92 C HN 0.288 nan 8.230 nan 0.000 0.519 93 L N 0.004 120.957 121.223 -0.451 0.000 2.693 93 L HA 0.236 4.575 4.340 -0.002 0.000 0.235 93 L C 2.305 179.000 176.870 -0.291 0.000 1.127 93 L CA 0.537 55.106 54.840 -0.452 0.000 0.914 93 L CB -0.657 40.933 42.059 -0.781 0.000 1.193 93 L HN 0.190 nan 8.230 nan 0.000 0.502 94 R N -0.328 120.053 120.500 -0.198 0.000 2.152 94 R HA -0.164 4.175 4.340 -0.002 0.000 0.232 94 R C 2.339 178.659 176.300 0.033 0.000 1.117 94 R CA 1.528 57.579 56.100 -0.081 0.000 0.981 94 R CB 0.037 30.316 30.300 -0.035 0.000 0.870 94 R HN 0.477 nan 8.270 nan 0.000 0.451 95 S N -1.343 114.357 115.700 0.000 0.000 2.428 95 S HA -0.005 4.464 4.470 -0.002 0.000 0.230 95 S C 1.835 176.502 174.600 0.112 0.000 1.014 95 S CA 1.263 59.513 58.200 0.084 0.000 0.957 95 S CB 0.200 63.410 63.200 0.016 0.000 0.784 95 S HN 0.241 nan 8.310 nan 0.000 0.499 96 S N 0.478 116.143 115.700 -0.059 0.000 2.421 96 S HA 0.548 5.018 4.470 -0.002 0.000 0.224 96 S C 0.889 175.225 174.600 -0.441 0.000 1.035 96 S CA 0.482 58.612 58.200 -0.116 0.000 0.953 96 S CB 0.202 63.312 63.200 -0.151 0.000 0.810 96 S HN 0.936 nan 8.310 nan 0.000 0.497 97 G N -0.285 108.057 108.800 -0.763 0.000 2.428 97 G HA2 0.527 4.486 3.960 -0.002 0.000 0.304 97 G HA3 0.527 4.486 3.960 -0.002 0.000 0.304 97 G C -1.338 173.138 174.900 -0.708 0.000 1.303 97 G CA -0.486 43.840 45.100 -1.291 0.000 0.825 97 G HN 0.358 nan 8.290 nan 0.000 0.484 98 R N -0.501 119.755 120.500 -0.407 0.000 2.357 98 R HA 0.803 5.142 4.340 -0.002 0.000 0.296 98 R C 0.120 176.395 176.300 -0.041 0.000 1.052 98 R CA 0.177 56.225 56.100 -0.086 0.000 0.988 98 R CB 0.504 30.826 30.300 0.037 0.000 1.025 98 R HN 0.810 nan 8.270 nan 0.000 0.469 99 T N 0.906 115.465 114.554 0.008 0.000 2.824 99 T HA 0.725 5.074 4.350 -0.002 0.000 0.280 99 T C 0.220 174.969 174.700 0.081 0.000 0.995 99 T CA 0.079 62.224 62.100 0.075 0.000 1.009 99 T CB 1.720 70.661 68.868 0.122 0.000 0.955 99 T HN 0.972 nan 8.240 nan 0.000 0.452 100 G N 1.383 110.240 108.800 0.094 0.000 2.642 100 G HA2 0.750 4.709 3.960 -0.002 0.000 0.293 100 G HA3 0.750 4.709 3.960 -0.002 0.000 0.293 100 G C -1.434 173.507 174.900 0.068 0.000 1.341 100 G CA -0.703 44.438 45.100 0.069 0.000 0.916 100 G HN 0.716 nan 8.290 nan 0.000 0.474 101 I N 0.832 121.430 120.570 0.046 0.000 2.436 101 I HA 0.336 4.505 4.170 -0.002 0.000 0.289 101 I C -0.435 175.686 176.117 0.007 0.000 1.010 101 I CA -0.626 60.690 61.300 0.028 0.000 1.098 101 I CB 2.182 40.202 38.000 0.034 0.000 1.266 101 I HN 0.202 nan 8.210 nan 0.000 0.434 102 I N 6.146 126.701 120.570 -0.024 0.000 2.291 102 I HA 0.342 4.511 4.170 -0.002 0.000 0.292 102 I C 0.612 176.718 176.117 -0.017 0.000 1.064 102 I CA -0.005 61.271 61.300 -0.040 0.000 1.269 102 I CB 0.884 38.801 38.000 -0.137 0.000 1.418 102 I HN 0.599 nan 8.210 nan 0.000 0.485 103 A N 4.675 127.512 122.820 0.029 0.000 2.282 103 A HA 0.856 5.175 4.320 -0.002 0.000 0.319 103 A C 0.183 177.791 177.584 0.041 0.000 1.121 103 A CA -0.312 51.736 52.037 0.019 0.000 0.836 103 A CB 0.992 19.997 19.000 0.008 0.000 1.146 103 A HN 0.778 nan 8.150 nan 0.000 0.494 104 S N -0.268 115.378 115.700 -0.089 0.000 2.745 104 S HA 0.551 5.020 4.470 -0.002 0.000 0.283 104 S C 0.580 175.078 174.600 -0.169 0.000 1.170 104 S CA 0.366 58.374 58.200 -0.319 0.000 1.119 104 S CB 0.404 63.232 63.200 -0.619 0.000 1.035 104 S HN 1.270 nan 8.310 nan 0.000 0.483 105 E N 1.180 121.310 120.200 -0.115 0.000 2.401 105 E HA 0.218 4.567 4.350 -0.002 0.000 0.199 105 E C 1.026 177.582 176.600 -0.073 0.000 1.023 105 E CA 1.451 57.809 56.400 -0.070 0.000 0.859 105 E CB -1.287 28.386 29.700 -0.044 0.000 0.780 105 E HN 1.143 nan 8.360 nan 0.000 0.523 106 E N -0.259 119.877 120.200 -0.107 0.000 3.876 106 E HA 0.391 4.740 4.350 -0.002 0.000 0.398 106 E C 1.468 178.023 176.600 -0.075 0.000 1.531 106 E CA 0.543 56.886 56.400 -0.094 0.000 2.239 106 E CB -0.660 28.957 29.700 -0.138 0.000 1.198 106 E HN 0.906 nan 8.360 nan 0.000 0.720 107 E N 0.987 121.148 120.200 -0.064 0.000 2.370 107 E HA 0.211 4.560 4.350 -0.002 0.000 0.194 107 E C -0.417 176.153 176.600 -0.050 0.000 1.057 107 E CA 0.185 56.559 56.400 -0.042 0.000 1.011 107 E CB -0.433 29.255 29.700 -0.019 0.000 1.132 107 E HN 0.465 nan 8.360 nan 0.000 0.450 108 D N -0.294 120.058 120.400 -0.080 0.000 2.229 108 D HA 0.343 4.982 4.640 -0.002 0.000 0.249 108 D C 0.284 176.544 176.300 -0.066 0.000 1.027 108 D CA -0.547 53.409 54.000 -0.074 0.000 0.923 108 D CB 2.170 42.913 40.800 -0.095 0.000 1.174 108 D HN 0.111 nan 8.370 nan 0.000 0.443 109 V N 2.988 122.869 119.914 -0.056 0.000 2.740 109 V HA 0.101 4.220 4.120 -0.002 0.000 0.303 109 V C -1.804 174.245 176.094 -0.076 0.000 1.054 109 V CA -0.909 61.358 62.300 -0.054 0.000 1.106 109 V CB 0.481 32.273 31.823 -0.053 0.000 0.957 109 V HN 0.465 nan 8.190 nan 0.000 0.486 110 P HA 0.251 nan 4.420 nan 0.000 0.275 110 P C -0.845 176.401 177.300 -0.091 0.000 1.228 110 P CA -0.109 62.953 63.100 -0.064 0.000 0.786 110 P CB 1.040 32.725 31.700 -0.026 0.000 0.927 111 V N 2.266 122.093 119.914 -0.144 0.000 2.513 111 V HA 0.584 4.703 4.120 -0.002 0.000 0.299 111 V C 0.485 176.534 176.094 -0.074 0.000 1.035 111 V CA -0.757 61.441 62.300 -0.171 0.000 0.889 111 V CB 1.447 33.025 31.823 -0.409 0.000 0.988 111 V HN 0.745 nan 8.190 nan 0.000 0.440 112 A N 4.409 127.211 122.820 -0.030 0.000 2.306 112 A HA 0.839 5.158 4.320 -0.002 0.000 0.314 112 A C -0.768 176.846 177.584 0.050 0.000 1.164 112 A CA -0.470 51.579 52.037 0.020 0.000 0.822 112 A CB 1.260 20.257 19.000 -0.004 0.000 1.130 112 A HN 0.712 nan 8.150 nan 0.000 0.496 113 V N 2.704 122.693 119.914 0.124 0.000 2.482 113 V HA 0.377 4.496 4.120 -0.002 0.000 0.295 113 V C -0.347 175.866 176.094 0.199 0.000 1.026 113 V CA -0.621 61.773 62.300 0.157 0.000 0.856 113 V CB 1.517 33.401 31.823 0.103 0.000 1.001 113 V HN 0.960 nan 8.190 nan 0.000 0.424 114 E N 4.089 124.446 120.200 0.262 0.000 2.179 114 E HA 0.441 4.790 4.350 -0.002 0.000 0.275 114 E C -1.074 175.589 176.600 0.106 0.000 0.945 114 E CA -0.443 56.069 56.400 0.186 0.000 0.792 114 E CB 2.146 31.978 29.700 0.220 0.000 1.125 114 E HN 0.838 nan 8.360 nan 0.000 0.397 115 E N 2.972 123.185 120.200 0.022 0.000 2.191 115 E HA 0.296 4.645 4.350 -0.002 0.000 0.263 115 E C -0.896 175.665 176.600 -0.065 0.000 0.881 115 E CA -0.610 55.802 56.400 0.019 0.000 0.757 115 E CB 1.195 30.911 29.700 0.027 0.000 1.147 115 E HN 0.391 nan 8.360 nan 0.000 0.414 116 S N 2.814 118.505 115.700 -0.015 0.000 2.560 116 S HA -0.057 4.412 4.470 -0.002 0.000 0.276 116 S C 0.691 175.238 174.600 -0.088 0.000 1.350 116 S CA 0.002 58.157 58.200 -0.076 0.000 1.024 116 S CB 0.193 63.437 63.200 0.072 0.000 0.864 116 S HN 0.554 nan 8.310 nan 0.000 0.536 117 Y N 1.162 121.486 120.300 0.039 0.000 2.242 117 Y HA -0.158 4.392 4.550 -0.001 0.000 0.291 117 Y C 2.913 178.824 175.900 0.019 0.000 1.137 117 Y CA 1.042 59.156 58.100 0.023 0.000 1.181 117 Y CB -0.269 38.199 38.460 0.013 0.000 0.989 117 Y HN 0.788 nan 8.280 nan 0.000 0.527 118 S N -0.647 115.151 115.700 0.164 0.000 2.447 118 S HA 0.003 4.472 4.470 -0.002 0.000 0.233 118 S C 1.947 176.571 174.600 0.039 0.000 1.006 118 S CA 0.836 59.090 58.200 0.090 0.000 0.957 118 S CB -0.558 62.688 63.200 0.076 0.000 0.773 118 S HN 0.659 nan 8.310 nan 0.000 0.507 119 G N 1.431 110.249 108.800 0.030 0.000 2.143 119 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.249 119 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.249 119 G C 0.667 175.526 174.900 -0.069 0.000 0.981 119 G CA 0.346 45.444 45.100 -0.003 0.000 0.665 119 G HN 0.530 nan 8.290 nan 0.000 0.528 120 N N -0.734 117.885 118.700 -0.135 0.000 2.415 120 N HA 0.160 4.899 4.740 -0.002 0.000 0.176 120 N C 0.163 175.298 175.510 -0.625 0.000 1.042 120 N CA 0.896 53.698 53.050 -0.413 0.000 0.902 120 N CB 0.185 38.316 38.487 -0.592 0.000 0.986 120 N HN 0.590 nan 8.380 nan 0.000 0.447 121 Y N -0.495 119.827 120.300 0.038 0.000 2.524 121 Y HA 0.551 5.100 4.550 -0.002 0.000 0.347 121 Y C -0.474 175.470 175.900 0.072 0.000 1.005 121 Y CA -0.821 57.312 58.100 0.056 0.000 1.025 121 Y CB 2.263 40.749 38.460 0.044 0.000 1.275 121 Y HN -0.300 nan 8.280 nan 0.000 0.460 122 I N 2.788 123.544 120.570 0.311 0.000 2.499 122 I HA 0.458 4.627 4.170 -0.002 0.000 0.288 122 I C -1.263 175.052 176.117 0.329 0.000 1.048 122 I CA -0.988 60.465 61.300 0.255 0.000 1.062 122 I CB 1.923 40.041 38.000 0.196 0.000 1.238 122 I HN 0.263 nan 8.210 nan 0.000 0.426 123 V N 6.938 127.031 119.914 0.299 0.000 2.483 123 V HA 0.450 4.569 4.120 -0.002 0.000 0.295 123 V C -0.196 176.111 176.094 0.356 0.000 1.035 123 V CA -0.684 61.828 62.300 0.352 0.000 0.896 123 V CB 2.050 34.098 31.823 0.375 0.000 0.986 123 V HN 0.366 nan 8.190 nan 0.000 0.447 124 V N 5.201 125.343 119.914 0.380 0.000 2.409 124 V HA 0.500 4.620 4.120 -0.002 0.000 0.291 124 V C -0.896 175.364 176.094 0.277 0.000 1.020 124 V CA -0.471 62.010 62.300 0.301 0.000 0.848 124 V CB 1.501 33.532 31.823 0.346 0.000 0.990 124 V HN 0.723 nan 8.190 nan 0.000 0.430 125 F N 3.506 123.417 119.950 -0.065 0.000 2.539 125 F HA 0.560 5.086 4.527 -0.001 0.000 0.328 125 F C -0.332 175.366 175.800 -0.170 0.000 1.148 125 F CA -0.659 57.219 58.000 -0.202 0.000 0.940 125 F CB 1.540 40.001 39.000 -0.899 0.000 1.194 125 F HN 0.443 nan 8.300 nan 0.000 0.438 126 D N 8.688 128.809 120.400 -0.465 0.000 2.380 126 D HA 0.273 4.912 4.640 -0.002 0.000 0.230 126 D C -1.599 174.316 176.300 -0.643 0.000 1.154 126 D CA -2.149 51.616 54.000 -0.392 0.000 0.859 126 D CB 1.659 42.321 40.800 -0.228 0.000 1.045 126 D HN 0.251 nan 8.370 nan 0.000 0.495 127 P HA -0.099 nan 4.420 nan 0.000 0.216 127 P C 0.045 177.322 177.300 -0.038 0.000 1.153 127 P CA 0.918 63.922 63.100 -0.161 0.000 0.848 127 P CB 0.762 32.534 31.700 0.119 0.000 0.787 128 L N -0.742 120.462 121.223 -0.032 0.000 2.409 128 L HA 0.300 4.639 4.340 -0.002 0.000 0.255 128 L C 0.493 177.353 176.870 -0.016 0.000 1.027 128 L CA -0.791 54.072 54.840 0.039 0.000 0.834 128 L CB 2.014 44.112 42.059 0.066 0.000 1.426 128 L HN -0.243 nan 8.230 nan 0.000 0.411 129 D N -0.743 119.656 120.400 -0.001 0.000 2.328 129 D HA 0.295 4.934 4.640 -0.002 0.000 0.221 129 D C 0.339 176.628 176.300 -0.018 0.000 1.072 129 D CA 0.061 54.038 54.000 -0.037 0.000 0.850 129 D CB 0.799 41.562 40.800 -0.061 0.000 0.922 129 D HN 0.590 nan 8.370 nan 0.000 0.516 130 G N -1.146 107.652 108.800 -0.002 0.000 2.506 130 G HA2 0.389 4.348 3.960 -0.002 0.000 0.292 130 G HA3 0.389 4.348 3.960 -0.002 0.000 0.292 130 G C -0.342 174.563 174.900 0.008 0.000 1.425 130 G CA -0.287 44.817 45.100 0.006 0.000 0.788 130 G HN 0.119 nan 8.290 nan 0.000 0.490 131 S N -1.614 114.092 115.700 0.009 0.000 2.730 131 S HA 0.454 4.923 4.470 -0.002 0.000 0.244 131 S C 0.654 175.264 174.600 0.016 0.000 1.022 131 S CA 0.517 58.722 58.200 0.009 0.000 1.014 131 S CB 0.549 63.748 63.200 -0.001 0.000 0.963 131 S HN 1.116 nan 8.310 nan 0.000 0.540 132 S N 1.366 117.080 115.700 0.024 0.000 2.480 132 S HA 0.413 4.882 4.470 -0.002 0.000 0.286 132 S C 0.789 175.407 174.600 0.029 0.000 1.180 132 S CA -0.614 57.605 58.200 0.030 0.000 1.075 132 S CB 0.595 63.821 63.200 0.043 0.000 0.996 132 S HN 0.286 nan 8.310 nan 0.000 0.487 133 N N 3.340 122.056 118.700 0.026 0.000 2.142 133 N HA -0.077 4.662 4.740 -0.002 0.000 0.186 133 N C 1.604 177.131 175.510 0.028 0.000 1.023 133 N CA 0.950 54.015 53.050 0.025 0.000 0.852 133 N CB -0.780 37.720 38.487 0.022 0.000 0.998 133 N HN 0.641 nan 8.380 nan 0.000 0.424 134 L N 1.730 122.972 121.223 0.032 0.000 1.990 134 L HA -0.170 4.169 4.340 -0.002 0.000 0.213 134 L C 1.099 177.989 176.870 0.033 0.000 1.072 134 L CA 1.953 56.814 54.840 0.035 0.000 0.755 134 L CB -0.606 41.479 42.059 0.043 0.000 0.889 134 L HN 0.013 nan 8.230 nan 0.000 0.432 135 D N -0.406 120.015 120.400 0.035 0.000 2.312 135 D HA 0.021 4.661 4.640 -0.002 0.000 0.211 135 D C 1.757 178.066 176.300 0.015 0.000 0.964 135 D CA 1.136 55.150 54.000 0.023 0.000 0.877 135 D CB 0.006 40.826 40.800 0.034 0.000 0.924 135 D HN 0.515 nan 8.370 nan 0.000 0.515 136 A N 0.157 122.993 122.820 0.025 0.000 2.345 136 A HA 0.479 4.798 4.320 -0.002 0.000 0.225 136 A C 2.027 179.630 177.584 0.032 0.000 1.243 136 A CA 0.583 52.639 52.037 0.032 0.000 0.875 136 A CB -0.003 19.020 19.000 0.038 0.000 0.929 136 A HN 0.109 nan 8.150 nan 0.000 0.502 137 A N 0.029 122.865 122.820 0.026 0.000 1.948 137 A HA -0.046 4.273 4.320 -0.002 0.000 0.220 137 A C 1.971 179.571 177.584 0.028 0.000 1.177 137 A CA 2.470 54.523 52.037 0.026 0.000 0.636 137 A CB -0.521 18.493 19.000 0.023 0.000 0.815 137 A HN 1.262 nan 8.150 nan 0.000 0.449 138 V N -4.553 115.378 119.914 0.028 0.000 3.539 138 V HA 0.382 4.501 4.120 -0.002 0.000 0.262 138 V C 0.486 176.606 176.094 0.044 0.000 1.381 138 V CA 0.825 63.145 62.300 0.033 0.000 1.060 138 V CB -0.390 31.448 31.823 0.025 0.000 0.842 138 V HN 0.883 nan 8.190 nan 0.000 0.445 139 S N -1.052 114.673 115.700 0.042 0.000 2.596 139 S HA 0.818 5.287 4.470 -0.002 0.000 0.270 139 S C -0.560 174.078 174.600 0.063 0.000 1.155 139 S CA 0.303 58.536 58.200 0.056 0.000 0.827 139 S CB 2.383 65.599 63.200 0.027 0.000 1.130 139 S HN 0.824 nan 8.310 nan 0.000 0.467 140 T N -0.822 113.793 114.554 0.103 0.000 2.649 140 T HA 0.814 5.163 4.350 -0.002 0.000 0.305 140 T C -0.824 173.950 174.700 0.124 0.000 1.409 140 T CA 0.120 62.291 62.100 0.119 0.000 1.021 140 T CB 0.775 69.737 68.868 0.158 0.000 1.726 140 T HN 2.333 nan 8.240 nan 0.000 0.475 141 G N 0.584 109.478 108.800 0.157 0.000 2.384 141 G HA2 0.485 4.444 3.960 -0.002 0.000 0.300 141 G HA3 0.485 4.444 3.960 -0.002 0.000 0.300 141 G C -1.452 173.468 174.900 0.034 0.000 1.582 141 G CA -0.252 44.798 45.100 -0.082 0.000 0.875 141 G HN 0.780 nan 8.290 nan 0.000 0.628 142 S N -0.391 115.322 115.700 0.021 0.000 2.565 142 S HA 0.802 5.271 4.470 -0.002 0.000 0.290 142 S C -0.079 174.480 174.600 -0.069 0.000 1.150 142 S CA -0.461 57.711 58.200 -0.047 0.000 1.058 142 S CB 1.207 64.462 63.200 0.092 0.000 1.032 142 S HN 0.553 nan 8.310 nan 0.000 0.510 143 I N 3.161 123.600 120.570 -0.218 0.000 2.582 143 I HA 0.579 4.748 4.170 -0.002 0.000 0.292 143 I C -1.272 174.804 176.117 -0.069 0.000 1.066 143 I CA -0.831 60.390 61.300 -0.132 0.000 1.053 143 I CB 1.612 39.515 38.000 -0.161 0.000 1.241 143 I HN 0.641 nan 8.210 nan 0.000 0.421 144 F N 2.766 122.690 119.950 -0.043 0.000 2.613 144 F HA 0.960 5.486 4.527 -0.001 0.000 0.310 144 F C -0.271 175.552 175.800 0.039 0.000 1.085 144 F CA -1.167 56.866 58.000 0.055 0.000 0.945 144 F CB 1.503 40.653 39.000 0.250 0.000 1.298 144 F HN 0.406 nan 8.300 nan 0.000 0.455 145 G N 1.755 110.670 108.800 0.191 0.000 2.591 145 G HA2 0.704 4.663 3.960 -0.002 0.000 0.306 145 G HA3 0.704 4.663 3.960 -0.002 0.000 0.306 145 G C -1.847 173.071 174.900 0.030 0.000 1.334 145 G CA -0.984 44.083 45.100 -0.054 0.000 0.981 145 G HN 0.781 nan 8.290 nan 0.000 0.491 146 I N 1.130 121.584 120.570 -0.193 0.000 2.433 146 I HA 0.431 4.600 4.170 -0.002 0.000 0.292 146 I C -1.067 174.865 176.117 -0.309 0.000 1.001 146 I CA -0.784 60.484 61.300 -0.053 0.000 1.119 146 I CB 1.899 39.922 38.000 0.039 0.000 1.289 146 I HN 0.402 nan 8.210 nan 0.000 0.438 147 Y N 2.833 123.206 120.300 0.122 0.000 2.536 147 Y HA 0.381 4.930 4.550 -0.002 0.000 0.347 147 Y C 0.299 176.274 175.900 0.125 0.000 1.000 147 Y CA -0.863 57.282 58.100 0.076 0.000 1.051 147 Y CB 2.173 40.651 38.460 0.031 0.000 1.259 147 Y HN 0.366 nan 8.280 nan 0.000 0.468 148 S N 4.843 120.661 115.700 0.197 0.000 2.488 148 S HA 0.420 4.889 4.470 -0.002 0.000 0.310 148 S C -2.687 171.941 174.600 0.045 0.000 1.093 148 S CA -1.772 56.461 58.200 0.055 0.000 1.129 148 S CB -0.021 63.182 63.200 0.005 0.000 0.989 148 S HN 0.304 nan 8.310 nan 0.000 0.479 149 P HA 0.235 nan 4.420 nan 0.000 0.274 149 P C -0.113 177.182 177.300 -0.008 0.000 1.237 149 P CA -0.427 62.686 63.100 0.021 0.000 0.793 149 P CB 0.522 32.233 31.700 0.018 0.000 0.977 150 N N -0.514 118.183 118.700 -0.006 0.000 2.236 150 N HA 0.077 4.816 4.740 -0.002 0.000 0.196 150 N C 0.041 175.545 175.510 -0.011 0.000 1.114 150 N CA 0.066 53.110 53.050 -0.010 0.000 0.859 150 N CB 0.129 38.613 38.487 -0.006 0.000 0.982 150 N HN 0.565 nan 8.380 nan 0.000 0.493 151 D N -0.619 119.776 120.400 -0.009 0.000 2.639 151 D HA 0.517 5.157 4.640 -0.002 0.000 0.271 151 D C -1.114 175.185 176.300 -0.002 0.000 1.254 151 D CA -0.225 53.771 54.000 -0.006 0.000 0.810 151 D CB 0.585 41.381 40.800 -0.006 0.000 1.351 151 D HN 0.281 nan 8.370 nan 0.000 0.427 152 E N -1.150 119.052 120.200 0.003 0.000 2.283 152 E HA 0.537 4.886 4.350 -0.002 0.000 0.278 152 E C 0.578 177.184 176.600 0.011 0.000 1.027 152 E CA 0.075 56.481 56.400 0.011 0.000 0.843 152 E CB 1.012 30.723 29.700 0.017 0.000 1.062 152 E HN 0.888 nan 8.360 nan 0.000 0.401 153 c N 1.949 120.558 118.600 0.015 0.000 3.123 153 c HA 0.324 4.893 4.570 -0.002 0.000 0.399 153 c C 0.778 174.880 174.090 0.020 0.000 1.320 153 c CA -0.456 55.880 56.329 0.013 0.000 1.949 153 c CB -0.147 42.367 42.510 0.007 0.000 2.692 153 c HN 0.731 nan 8.230 nan 0.000 0.623 154 L N 3.347 124.587 121.223 0.028 0.000 2.417 154 L HA 0.303 4.643 4.340 -0.002 0.000 0.268 154 L C -1.212 175.681 176.870 0.038 0.000 1.158 154 L CA -0.106 54.755 54.840 0.035 0.000 0.819 154 L CB 0.012 42.096 42.059 0.042 0.000 1.112 154 L HN 0.283 nan 8.230 nan 0.000 0.458 164 N N 0.131 118.851 118.700 0.032 0.000 2.279 164 N HA 0.181 4.921 4.740 -0.002 0.000 0.226 164 N C 0.129 175.659 175.510 0.034 0.000 1.126 164 N CA -0.147 52.925 53.050 0.036 0.000 0.846 164 N CB 0.928 39.443 38.487 0.047 0.000 1.050 164 N HN 0.375 nan 8.380 nan 0.000 0.502 165 T N 1.345 115.916 114.554 0.027 0.000 2.908 165 T HA 0.054 4.403 4.350 -0.002 0.000 0.301 165 T C 0.544 175.259 174.700 0.024 0.000 1.019 165 T CA 0.165 62.280 62.100 0.024 0.000 1.152 165 T CB 0.844 69.724 68.868 0.021 0.000 0.966 165 T HN 0.122 nan 8.240 nan 0.000 0.540 166 L N 2.459 123.696 121.223 0.023 0.000 2.395 166 L HA 0.482 4.821 4.340 -0.002 0.000 0.269 166 L C 1.361 178.243 176.870 0.020 0.000 1.133 166 L CA -0.650 54.203 54.840 0.022 0.000 0.812 166 L CB 0.499 42.570 42.059 0.019 0.000 1.125 166 L HN 0.765 nan 8.230 nan 0.000 0.452 167 G N 0.515 109.326 108.800 0.018 0.000 2.580 167 G HA2 0.235 4.194 3.960 -0.002 0.000 0.278 167 G HA3 0.235 4.194 3.960 -0.002 0.000 0.278 167 G C 0.849 175.758 174.900 0.016 0.000 1.212 167 G CA -0.240 44.870 45.100 0.017 0.000 0.939 167 G HN 0.708 nan 8.290 nan 0.000 0.513 168 T N 0.531 115.095 114.554 0.016 0.000 2.649 168 T HA -0.165 4.184 4.350 -0.002 0.000 0.268 168 T C 2.068 176.772 174.700 0.007 0.000 1.036 168 T CA 1.807 63.916 62.100 0.015 0.000 1.157 168 T CB -0.114 68.764 68.868 0.016 0.000 0.861 168 T HN 0.514 nan 8.240 nan 0.000 0.445 169 E N 0.957 121.162 120.200 0.007 0.000 2.150 169 E HA -0.076 4.273 4.350 -0.002 0.000 0.193 169 E C 2.254 178.855 176.600 0.002 0.000 0.985 169 E CA 0.828 57.230 56.400 0.004 0.000 0.814 169 E CB -0.207 29.495 29.700 0.005 0.000 0.752 169 E HN 0.655 nan 8.360 nan 0.000 0.466 170 E N 0.753 120.956 120.200 0.006 0.000 2.107 170 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 170 E C 2.166 178.767 176.600 0.001 0.000 0.982 170 E CA 0.662 57.066 56.400 0.006 0.000 0.809 170 E CB -0.032 29.676 29.700 0.013 0.000 0.756 170 E HN 0.286 nan 8.360 nan 0.000 0.459 171 Q N 0.469 120.268 119.800 -0.001 0.000 2.084 171 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 171 Q C 2.221 178.209 176.000 -0.020 0.000 0.978 171 Q CA 1.206 57.002 55.803 -0.011 0.000 0.844 171 Q CB -0.072 28.657 28.738 -0.015 0.000 0.898 171 Q HN 0.188 nan 8.270 nan 0.000 0.426 172 R N -0.040 120.450 120.500 -0.017 0.000 2.081 172 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 172 R C 2.555 178.838 176.300 -0.028 0.000 1.131 172 R CA 1.264 57.350 56.100 -0.023 0.000 0.960 172 R CB -0.940 29.351 30.300 -0.016 0.000 0.856 172 R HN 0.342 nan 8.270 nan 0.000 0.436 173 c N 1.240 119.828 118.600 -0.020 0.000 2.413 173 c HA -0.116 4.453 4.570 -0.002 0.000 0.276 173 c C 2.658 176.726 174.090 -0.037 0.000 1.236 173 c CA 0.495 56.811 56.329 -0.023 0.000 1.735 173 c CB -0.917 41.586 42.510 -0.011 0.000 2.031 173 c HN 0.361 nan 8.230 nan 0.000 0.474 174 I N 1.049 121.598 120.570 -0.035 0.000 2.113 174 I HA -0.168 4.001 4.170 -0.002 0.000 0.242 174 I C 2.614 178.668 176.117 -0.105 0.000 1.064 174 I CA 1.707 62.974 61.300 -0.055 0.000 1.320 174 I CB -1.713 36.273 38.000 -0.023 0.000 1.028 174 I HN 0.210 nan 8.210 nan 0.000 0.406 175 V N 1.044 120.903 119.914 -0.092 0.000 2.469 175 V HA -0.269 3.850 4.120 -0.002 0.000 0.251 175 V C 1.956 177.978 176.094 -0.119 0.000 1.064 175 V CA 2.005 64.230 62.300 -0.126 0.000 1.066 175 V CB -0.990 30.773 31.823 -0.100 0.000 0.667 175 V HN 0.504 nan 8.190 nan 0.000 0.461 176 N N -0.919 117.730 118.700 -0.085 0.000 2.395 176 N HA -0.017 4.722 4.740 -0.002 0.000 0.175 176 N C 1.554 177.021 175.510 -0.072 0.000 1.029 176 N CA 0.476 53.484 53.050 -0.069 0.000 0.897 176 N CB 0.327 38.787 38.487 -0.045 0.000 0.991 176 N HN 0.266 nan 8.380 nan 0.000 0.441 177 V N 0.562 120.427 119.914 -0.081 0.000 2.951 177 V HA 0.008 4.127 4.120 -0.002 0.000 0.255 177 V C 0.397 176.420 176.094 -0.118 0.000 1.088 177 V CA 0.643 62.900 62.300 -0.071 0.000 1.109 177 V CB -0.031 31.762 31.823 -0.051 0.000 0.724 177 V HN 0.336 nan 8.190 nan 0.000 0.471 178 C N 1.436 120.590 119.300 -0.244 0.000 2.265 178 C HA 0.561 5.020 4.460 -0.002 0.000 0.332 178 C C 0.175 174.971 174.990 -0.324 0.000 1.248 178 C CA -0.811 57.898 59.018 -0.515 0.000 1.727 178 C CB -0.426 26.635 27.740 -1.132 0.000 2.348 178 C HN 0.493 nan 8.230 nan 0.000 0.519 179 Q N 3.476 123.233 119.800 -0.073 0.000 2.490 179 Q HA 0.193 4.532 4.340 -0.002 0.000 0.255 179 Q C -2.014 174.054 176.000 0.113 0.000 0.997 179 Q CA -1.451 54.350 55.803 -0.003 0.000 0.709 179 Q CB 2.123 30.866 28.738 0.007 0.000 1.255 179 Q HN 0.430 nan 8.270 nan 0.000 0.486 180 P HA -0.203 nan 4.420 nan 0.000 0.217 180 P C 1.263 178.609 177.300 0.076 0.000 1.148 180 P CA 1.401 64.592 63.100 0.152 0.000 0.828 180 P CB 0.270 32.027 31.700 0.095 0.000 0.783 181 G N -1.015 107.823 108.800 0.063 0.000 2.443 181 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.219 181 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.219 181 G C 1.259 176.196 174.900 0.062 0.000 1.131 181 G CA 1.212 46.349 45.100 0.062 0.000 0.775 181 G HN 0.388 nan 8.290 nan 0.000 0.547 182 S N 0.099 115.833 115.700 0.058 0.000 2.727 182 S HA 0.019 4.488 4.470 -0.002 0.000 0.249 182 S C 1.196 175.828 174.600 0.053 0.000 1.079 182 S CA 0.232 58.463 58.200 0.053 0.000 0.912 182 S CB 0.092 63.317 63.200 0.043 0.000 0.861 182 S HN 0.474 nan 8.310 nan 0.000 0.484 183 N N 1.222 119.968 118.700 0.077 0.000 2.282 183 N HA 0.249 4.988 4.740 -0.002 0.000 0.240 183 N C -0.408 175.117 175.510 0.025 0.000 1.182 183 N CA -0.421 52.674 53.050 0.075 0.000 0.874 183 N CB -0.170 38.378 38.487 0.102 0.000 1.126 183 N HN 0.303 nan 8.380 nan 0.000 0.516 184 L N 1.431 122.588 121.223 -0.110 0.000 2.433 184 L HA 0.306 4.645 4.340 -0.002 0.000 0.284 184 L C 0.710 177.259 176.870 -0.535 0.000 1.120 184 L CA -0.024 54.489 54.840 -0.545 0.000 0.879 184 L CB -0.040 41.620 42.059 -0.665 0.000 1.232 184 L HN 0.171 nan 8.230 nan 0.000 0.454 185 L N 4.569 125.580 121.223 -0.355 0.000 2.168 185 L HA 0.377 4.716 4.340 -0.002 0.000 0.203 185 L C 0.915 177.707 176.870 -0.130 0.000 1.078 185 L CA 0.612 55.366 54.840 -0.144 0.000 0.780 185 L CB -0.425 41.651 42.059 0.028 0.000 0.939 185 L HN 0.742 nan 8.230 nan 0.000 0.451 186 A N -0.431 122.267 122.820 -0.204 0.000 2.515 186 A HA 0.844 5.164 4.320 -0.002 0.000 0.298 186 A C -1.237 176.290 177.584 -0.096 0.000 1.059 186 A CA -0.112 51.922 52.037 -0.005 0.000 0.698 186 A CB 1.523 20.579 19.000 0.093 0.000 1.289 186 A HN 0.065 nan 8.150 nan 0.000 0.404 187 A N 0.237 123.066 122.820 0.016 0.000 2.515 187 A HA 1.034 5.353 4.320 -0.002 0.000 0.296 187 A C -0.021 177.322 177.584 -0.401 0.000 1.094 187 A CA -0.152 51.774 52.037 -0.184 0.000 0.718 187 A CB 1.732 20.749 19.000 0.029 0.000 1.307 187 A HN 2.560 nan 8.150 nan 0.000 0.408 188 G N -1.153 107.036 108.800 -1.019 0.000 2.495 188 G HA2 0.674 4.633 3.960 -0.002 0.000 0.294 188 G HA3 0.674 4.633 3.960 -0.002 0.000 0.294 188 G C -1.557 172.771 174.900 -0.953 0.000 1.397 188 G CA 0.144 44.629 45.100 -1.025 0.000 0.790 188 G HN 1.955 nan 8.290 nan 0.000 0.486 189 Y N -2.704 117.237 120.300 -0.598 0.000 2.597 189 Y HA 0.771 5.320 4.550 -0.002 0.000 0.340 189 Y C -0.824 174.926 175.900 -0.251 0.000 1.097 189 Y CA -1.858 56.049 58.100 -0.322 0.000 1.037 189 Y CB 1.491 39.829 38.460 -0.202 0.000 1.305 189 Y HN 0.759 nan 8.280 nan 0.000 0.463 190 C N 5.153 124.478 119.300 0.042 0.000 2.316 190 C HA 0.626 5.085 4.460 -0.002 0.000 0.324 190 C C -0.308 174.466 174.990 -0.359 0.000 1.226 190 C CA -0.732 58.247 59.018 -0.065 0.000 1.450 190 C CB -0.313 27.514 27.740 0.145 0.000 2.123 190 C HN 0.985 nan 8.230 nan 0.000 0.454 191 M N 5.912 125.395 119.600 -0.195 0.000 2.180 191 M HA 0.434 4.913 4.480 -0.002 0.000 0.358 191 M C -1.517 174.557 176.300 -0.377 0.000 1.233 191 M CA 0.039 55.171 55.300 -0.280 0.000 1.114 191 M CB 0.599 33.114 32.600 -0.143 0.000 1.594 191 M HN 0.726 nan 8.290 nan 0.000 0.467 192 Y N 4.306 124.669 120.300 0.104 0.000 2.491 192 Y HA 0.481 5.030 4.550 -0.002 0.000 0.334 192 Y C 0.335 176.269 175.900 0.055 0.000 0.969 192 Y CA -0.512 57.643 58.100 0.092 0.000 1.241 192 Y CB 0.384 38.901 38.460 0.094 0.000 1.105 192 Y HN 0.772 nan 8.280 nan 0.000 0.503 193 S N -0.518 115.267 115.700 0.141 0.000 3.287 193 S HA 0.250 4.719 4.470 -0.002 0.000 0.324 193 S C 1.136 175.787 174.600 0.085 0.000 1.205 193 S CA -0.048 58.207 58.200 0.092 0.000 1.020 193 S CB 0.394 63.623 63.200 0.048 0.000 1.398 193 S HN 0.409 nan 8.310 nan 0.000 0.679 194 S N 0.372 116.111 115.700 0.065 0.000 2.440 194 S HA 0.114 4.583 4.470 -0.002 0.000 0.238 194 S C 0.775 175.414 174.600 0.065 0.000 1.010 194 S CA 1.069 59.304 58.200 0.059 0.000 0.972 194 S CB -0.559 62.672 63.200 0.052 0.000 0.774 194 S HN 0.661 nan 8.310 nan 0.000 0.501 195 S N -0.195 115.546 115.700 0.069 0.000 2.566 195 S HA 0.672 5.141 4.470 -0.002 0.000 0.298 195 S C -0.984 173.675 174.600 0.098 0.000 1.083 195 S CA -0.720 57.527 58.200 0.078 0.000 0.978 195 S CB 1.935 65.176 63.200 0.068 0.000 1.073 195 S HN 0.182 nan 8.310 nan 0.000 0.491 196 V N 4.842 124.841 119.914 0.142 0.000 2.328 196 V HA 0.497 4.616 4.120 -0.002 0.000 0.278 196 V C -0.757 175.516 176.094 0.297 0.000 1.021 196 V CA -0.450 61.984 62.300 0.224 0.000 0.838 196 V CB 0.869 32.862 31.823 0.284 0.000 0.999 196 V HN 0.635 nan 8.190 nan 0.000 0.447 197 I N 5.343 126.024 120.570 0.184 0.000 2.447 197 I HA 0.394 4.563 4.170 -0.002 0.000 0.287 197 I C -0.723 175.449 176.117 0.092 0.000 1.023 197 I CA -0.486 60.908 61.300 0.157 0.000 1.083 197 I CB 1.773 39.726 38.000 -0.079 0.000 1.245 197 I HN 0.497 nan 8.210 nan 0.000 0.434 198 F N 7.162 127.048 119.950 -0.107 0.000 2.361 198 F HA 0.497 5.023 4.527 -0.001 0.000 0.364 198 F C -0.355 175.330 175.800 -0.192 0.000 1.120 198 F CA -0.457 57.358 58.000 -0.310 0.000 1.102 198 F CB 1.069 39.556 39.000 -0.854 0.000 1.183 198 F HN 0.126 nan 8.300 nan 0.000 0.476 199 V N 7.764 127.318 119.914 -0.600 0.000 2.370 199 V HA 0.504 4.623 4.120 -0.002 0.000 0.283 199 V C -0.799 174.964 176.094 -0.551 0.000 1.023 199 V CA -0.698 61.251 62.300 -0.586 0.000 0.857 199 V CB 1.289 32.494 31.823 -1.030 0.000 0.985 199 V HN 0.642 nan 8.190 nan 0.000 0.443 200 L N 4.583 125.695 121.223 -0.185 0.000 2.455 200 L HA 0.878 5.217 4.340 -0.002 0.000 0.264 200 L C -0.510 176.444 176.870 0.140 0.000 0.968 200 L CA 0.170 54.984 54.840 -0.042 0.000 0.827 200 L CB 2.551 44.681 42.059 0.117 0.000 1.317 200 L HN 0.703 nan 8.230 nan 0.000 0.407 201 T N 4.903 119.555 114.554 0.164 0.000 2.921 201 T HA 0.540 4.889 4.350 -0.002 0.000 0.297 201 T C 0.227 175.114 174.700 0.311 0.000 1.013 201 T CA -0.481 61.772 62.100 0.255 0.000 0.990 201 T CB 0.764 69.715 68.868 0.139 0.000 1.023 201 T HN 0.665 nan 8.240 nan 0.000 0.447 202 I N 1.867 122.635 120.570 0.331 0.000 3.816 202 I HA 0.622 4.791 4.170 -0.002 0.000 0.334 202 I C 1.205 177.481 176.117 0.266 0.000 1.551 202 I CA -0.348 61.120 61.300 0.279 0.000 1.153 202 I CB -0.135 38.001 38.000 0.226 0.000 1.197 202 I HN 0.895 nan 8.210 nan 0.000 0.439 203 G N 2.206 111.181 108.800 0.290 0.000 2.195 203 G HA2 -0.228 3.732 3.960 -0.002 0.000 0.224 203 G HA3 -0.228 3.732 3.960 -0.002 0.000 0.224 203 G C 0.298 175.281 174.900 0.137 0.000 0.990 203 G CA -0.208 45.033 45.100 0.234 0.000 0.639 203 G HN 0.479 nan 8.290 nan 0.000 0.514 204 K N 0.856 121.362 120.400 0.176 0.000 3.163 204 K HA 0.532 4.851 4.320 -0.002 0.000 0.186 204 K C 0.649 177.391 176.600 0.237 0.000 1.111 204 K CA 0.010 56.404 56.287 0.179 0.000 0.918 204 K CB 1.082 33.699 32.500 0.195 0.000 1.059 204 K HN 1.564 nan 8.250 nan 0.000 0.558 205 G N 0.156 109.028 108.800 0.120 0.000 2.699 205 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.686 205 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.686 205 G C -0.856 174.104 174.900 0.100 0.000 1.301 205 G CA -1.085 44.044 45.100 0.048 0.000 0.816 205 G HN 0.066 nan 8.290 nan 0.000 0.595 206 V N 1.119 120.963 119.914 -0.116 0.000 2.394 206 V HA 0.711 4.830 4.120 -0.002 0.000 0.282 206 V C -0.094 175.806 176.094 -0.323 0.000 1.031 206 V CA -0.355 61.890 62.300 -0.090 0.000 0.881 206 V CB 1.179 32.927 31.823 -0.125 0.000 0.982 206 V HN 0.594 nan 8.190 nan 0.000 0.451 207 F N 3.312 123.169 119.950 -0.155 0.000 2.480 207 F HA 0.685 5.211 4.527 -0.001 0.000 0.329 207 F C 0.016 175.574 175.800 -0.403 0.000 1.091 207 F CA -0.795 56.989 58.000 -0.361 0.000 0.972 207 F CB 2.095 40.774 39.000 -0.535 0.000 1.150 207 F HN 0.151 nan 8.300 nan 0.000 0.467 208 V N 3.823 123.475 119.914 -0.436 0.000 2.444 208 V HA 0.442 4.561 4.120 -0.002 0.000 0.294 208 V C -0.889 174.934 176.094 -0.451 0.000 1.022 208 V CA -0.945 61.184 62.300 -0.285 0.000 0.850 208 V CB 1.329 33.049 31.823 -0.173 0.000 0.992 208 V HN 0.482 nan 8.190 nan 0.000 0.426 209 F N 1.567 121.515 119.950 -0.004 0.000 2.482 209 F HA 0.614 5.140 4.527 -0.001 0.000 0.331 209 F C 0.642 176.572 175.800 0.215 0.000 1.115 209 F CA -0.512 57.532 58.000 0.073 0.000 0.955 209 F CB 2.215 41.233 39.000 0.031 0.000 1.136 209 F HN 0.323 nan 8.300 nan 0.000 0.452 210 T N 4.371 119.149 114.554 0.374 0.000 2.824 210 T HA 0.386 4.735 4.350 -0.002 0.000 0.280 210 T C -0.664 174.238 174.700 0.336 0.000 0.995 210 T CA -0.508 61.789 62.100 0.329 0.000 1.009 210 T CB 1.308 70.280 68.868 0.173 0.000 0.955 210 T HN 0.382 nan 8.240 nan 0.000 0.452 211 L N 3.404 124.764 121.223 0.229 0.000 2.410 211 L HA 0.312 4.651 4.340 -0.002 0.000 0.273 211 L C 0.050 176.884 176.870 -0.061 0.000 1.152 211 L CA -0.034 54.685 54.840 -0.202 0.000 0.855 211 L CB 0.349 42.183 42.059 -0.375 0.000 1.129 211 L HN 0.495 nan 8.230 nan 0.000 0.463 212 D N 6.574 126.934 120.400 -0.067 0.000 2.359 212 D HA 0.303 4.942 4.640 -0.002 0.000 0.230 212 D C -1.998 174.293 176.300 -0.015 0.000 1.118 212 D CA -2.057 51.958 54.000 0.026 0.000 0.844 212 D CB 1.877 42.751 40.800 0.123 0.000 1.059 212 D HN 0.382 nan 8.370 nan 0.000 0.493 213 P HA 0.003 nan 4.420 nan 0.000 0.223 213 P C 1.568 178.816 177.300 -0.086 0.000 1.151 213 P CA 0.547 63.617 63.100 -0.050 0.000 0.787 213 P CB 0.433 32.114 31.700 -0.032 0.000 0.788 214 L N -2.571 118.587 121.223 -0.108 0.000 2.044 214 L HA -0.099 4.240 4.340 -0.002 0.000 0.205 214 L C 1.989 178.623 176.870 -0.392 0.000 1.075 214 L CA 1.593 56.248 54.840 -0.307 0.000 0.747 214 L CB -0.759 41.028 42.059 -0.453 0.000 0.903 214 L HN -0.022 nan 8.230 nan 0.000 0.435 215 Y N -0.892 119.387 120.300 -0.034 0.000 2.458 215 Y HA 0.266 4.815 4.550 -0.002 0.000 0.254 215 Y C 1.767 177.631 175.900 -0.060 0.000 1.120 215 Y CA 0.373 58.451 58.100 -0.037 0.000 1.282 215 Y CB 0.596 39.043 38.460 -0.022 0.000 1.109 215 Y HN 0.241 nan 8.280 nan 0.000 0.526 216 G N 0.169 108.977 108.800 0.014 0.000 2.159 216 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.256 216 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.256 216 G C -0.126 174.707 174.900 -0.112 0.000 0.977 216 G CA -0.002 45.058 45.100 -0.067 0.000 0.652 216 G HN 0.219 nan 8.290 nan 0.000 0.531 217 E N -0.848 119.309 120.200 -0.073 0.000 2.221 217 E HA 0.663 5.012 4.350 -0.002 0.000 0.268 217 E C -0.626 175.906 176.600 -0.112 0.000 0.933 217 E CA -0.909 55.448 56.400 -0.071 0.000 0.809 217 E CB 1.056 30.767 29.700 0.019 0.000 1.190 217 E HN 0.054 nan 8.360 nan 0.000 0.406 218 F N 0.742 120.689 119.950 -0.005 0.000 2.411 218 F HA 0.224 4.750 4.527 -0.002 0.000 0.350 218 F C 0.318 176.191 175.800 0.121 0.000 1.114 218 F CA -0.479 57.540 58.000 0.033 0.000 1.135 218 F CB 1.056 39.998 39.000 -0.097 0.000 1.120 218 F HN -0.017 nan 8.300 nan 0.000 0.495 219 V N 5.374 125.515 119.914 0.378 0.000 2.495 219 V HA 0.244 4.363 4.120 -0.002 0.000 0.298 219 V C -0.454 175.824 176.094 0.307 0.000 1.031 219 V CA -1.084 61.391 62.300 0.292 0.000 0.871 219 V CB 1.797 33.717 31.823 0.161 0.000 0.988 219 V HN 0.503 nan 8.190 nan 0.000 0.432 220 L N 5.708 127.084 121.223 0.255 0.000 2.597 220 L HA 0.199 4.538 4.340 -0.002 0.000 0.271 220 L C 1.219 178.002 176.870 -0.144 0.000 1.157 220 L CA 1.375 56.109 54.840 -0.178 0.000 0.928 220 L CB 0.749 42.712 42.059 -0.161 0.000 1.216 220 L HN 0.909 nan 8.230 nan 0.000 0.481 221 T N 1.151 115.588 114.554 -0.196 0.000 3.003 221 T HA 0.233 4.582 4.350 -0.002 0.000 0.261 221 T C 0.488 175.097 174.700 -0.151 0.000 1.003 221 T CA -0.099 61.937 62.100 -0.107 0.000 0.917 221 T CB 0.029 68.878 68.868 -0.033 0.000 1.084 221 T HN 0.605 nan 8.240 nan 0.000 0.522 222 Q N 0.360 120.006 119.800 -0.256 0.000 2.364 222 Q HA 0.305 4.644 4.340 -0.002 0.000 0.257 222 Q C -2.033 173.747 176.000 -0.367 0.000 0.956 222 Q CA -0.276 55.376 55.803 -0.251 0.000 0.924 222 Q CB 2.036 30.650 28.738 -0.207 0.000 1.413 222 Q HN 0.382 nan 8.270 nan 0.000 0.418 223 E N 2.552 122.542 120.200 -0.351 0.000 2.191 223 E HA 0.315 4.664 4.350 -0.002 0.000 0.274 223 E C -0.651 175.559 176.600 -0.650 0.000 0.948 223 E CA -0.725 55.335 56.400 -0.568 0.000 0.802 223 E CB 0.979 30.568 29.700 -0.185 0.000 1.137 223 E HN 0.592 nan 8.360 nan 0.000 0.397 224 N N 2.049 120.140 118.700 -1.016 0.000 2.686 224 N HA -0.230 4.509 4.740 -0.002 0.000 0.261 224 N C -0.509 174.780 175.510 -0.368 0.000 1.001 224 N CA 0.525 53.240 53.050 -0.558 0.000 0.764 224 N CB -0.898 37.403 38.487 -0.310 0.000 0.898 224 N HN 0.544 nan 8.380 nan 0.000 0.544 225 L N 0.439 121.440 121.223 -0.371 0.000 2.483 225 L HA -0.015 4.325 4.340 -0.002 0.000 0.276 225 L C 0.478 177.222 176.870 -0.209 0.000 1.213 225 L CA 0.573 55.252 54.840 -0.269 0.000 0.843 225 L CB 0.462 42.363 42.059 -0.263 0.000 1.107 225 L HN 0.163 nan 8.230 nan 0.000 0.487 226 Q N 5.242 124.935 119.800 -0.178 0.000 2.321 226 Q HA 0.359 4.698 4.340 -0.002 0.000 0.270 226 Q C -0.768 175.149 176.000 -0.139 0.000 1.032 226 Q CA -0.572 55.148 55.803 -0.138 0.000 0.784 226 Q CB 2.662 31.335 28.738 -0.109 0.000 1.264 226 Q HN 0.683 nan 8.270 nan 0.000 0.448 227 I N 3.509 124.004 120.570 -0.124 0.000 2.519 227 I HA 0.268 4.437 4.170 -0.002 0.000 0.287 227 I C -2.095 173.974 176.117 -0.080 0.000 1.047 227 I CA -1.782 59.443 61.300 -0.126 0.000 1.381 227 I CB 1.208 39.141 38.000 -0.113 0.000 1.417 227 I HN 0.321 nan 8.210 nan 0.000 0.540 228 P HA 0.049 nan 4.420 nan 0.000 0.269 228 P C -0.281 177.011 177.300 -0.014 0.000 1.217 228 P CA -0.190 62.888 63.100 -0.037 0.000 0.783 228 P CB 0.388 32.074 31.700 -0.024 0.000 0.898 229 K N -0.213 120.184 120.400 -0.005 0.000 2.288 229 K HA 0.046 4.365 4.320 -0.002 0.000 0.201 229 K C 0.962 177.581 176.600 0.032 0.000 1.048 229 K CA 1.013 57.307 56.287 0.012 0.000 0.956 229 K CB -0.258 32.247 32.500 0.007 0.000 0.746 229 K HN 0.672 nan 8.250 nan 0.000 0.461 230 S N -1.542 114.174 115.700 0.027 0.000 2.685 230 S HA 0.786 5.255 4.470 -0.002 0.000 0.282 230 S C -0.385 174.233 174.600 0.030 0.000 1.159 230 S CA -0.531 57.696 58.200 0.044 0.000 0.833 230 S CB 2.591 65.814 63.200 0.038 0.000 1.151 230 S HN 0.144 nan 8.310 nan 0.000 0.485 231 G N 0.114 108.932 108.800 0.029 0.000 2.717 231 G HA2 0.462 4.421 3.960 -0.002 0.000 0.300 231 G HA3 0.462 4.421 3.960 -0.002 0.000 0.300 231 G C -1.439 173.407 174.900 -0.090 0.000 1.424 231 G CA -0.854 44.242 45.100 -0.006 0.000 1.033 231 G HN 0.589 nan 8.290 nan 0.000 0.577 232 K N 1.794 122.034 120.400 -0.267 0.000 3.141 232 K HA 0.373 4.692 4.320 -0.002 0.000 0.248 232 K C -0.331 176.116 176.600 -0.255 0.000 1.282 232 K CA 0.002 55.864 56.287 -0.708 0.000 1.251 232 K CB 0.033 32.035 32.500 -0.830 0.000 1.533 232 K HN 0.402 nan 8.250 nan 0.000 0.409 233 I N 1.138 121.754 120.570 0.076 0.000 2.533 233 I HA 0.284 4.453 4.170 -0.002 0.000 0.290 233 I C -0.789 175.546 176.117 0.364 0.000 1.056 233 I CA -1.347 60.060 61.300 0.179 0.000 1.057 233 I CB 1.434 39.490 38.000 0.094 0.000 1.240 233 I HN 0.143 nan 8.210 nan 0.000 0.423 234 Y N 3.078 123.513 120.300 0.225 0.000 2.462 234 Y HA 0.779 5.328 4.550 -0.002 0.000 0.346 234 Y C -0.547 175.504 175.900 0.253 0.000 0.976 234 Y CA -1.111 57.103 58.100 0.189 0.000 1.044 234 Y CB 1.907 40.285 38.460 -0.135 0.000 1.230 234 Y HN 0.402 nan 8.280 nan 0.000 0.455 235 S N 4.566 120.581 115.700 0.525 0.000 2.718 235 S HA 0.734 5.203 4.470 -0.002 0.000 0.294 235 S C -1.927 173.100 174.600 0.712 0.000 1.157 235 S CA -0.372 58.154 58.200 0.543 0.000 1.121 235 S CB -0.387 63.197 63.200 0.640 0.000 1.015 235 S HN 0.515 nan 8.310 nan 0.000 0.479 236 F N 2.478 122.402 119.950 -0.043 0.000 2.613 236 F HA 0.471 4.997 4.527 -0.002 0.000 0.310 236 F C 0.104 175.361 175.800 -0.905 0.000 1.085 236 F CA -1.622 56.154 58.000 -0.372 0.000 0.945 236 F CB 1.369 40.371 39.000 0.004 0.000 1.298 236 F HN 0.495 nan 8.300 nan 0.000 0.455 237 N N 1.681 119.843 118.700 -0.896 0.000 2.448 237 N HA 0.056 4.795 4.740 -0.002 0.000 0.250 237 N C 0.442 175.933 175.510 -0.032 0.000 1.136 237 N CA 0.406 53.079 53.050 -0.629 0.000 0.953 237 N CB 0.154 38.422 38.487 -0.365 0.000 1.251 237 N HN 0.652 nan 8.380 nan 0.000 0.502 238 E N 1.546 121.769 120.200 0.039 0.000 2.482 238 E HA -0.022 4.327 4.350 -0.002 0.000 0.196 238 E C 1.442 177.965 176.600 -0.129 0.000 1.047 238 E CA 0.195 56.647 56.400 0.087 0.000 0.869 238 E CB 0.148 29.931 29.700 0.139 0.000 0.836 238 E HN 0.769 nan 8.360 nan 0.000 0.520 239 G N 1.376 110.114 108.800 -0.103 0.000 2.448 239 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.219 239 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.219 239 G C 1.200 175.973 174.900 -0.211 0.000 1.127 239 G CA 0.499 45.531 45.100 -0.112 0.000 0.766 239 G HN 0.254 nan 8.290 nan 0.000 0.552 240 N N -0.985 117.497 118.700 -0.364 0.000 2.383 240 N HA 0.076 4.815 4.740 -0.002 0.000 0.192 240 N C 1.349 176.169 175.510 -1.150 0.000 1.141 240 N CA -0.360 52.359 53.050 -0.552 0.000 0.851 240 N CB -0.051 38.211 38.487 -0.376 0.000 0.976 240 N HN 0.425 nan 8.380 nan 0.000 0.465 241 Y N 2.137 121.681 120.300 -1.260 0.000 2.069 241 Y HA -0.268 4.281 4.550 -0.002 0.000 0.278 241 Y C 1.548 177.095 175.900 -0.588 0.000 1.175 241 Y CA 1.704 59.099 58.100 -1.175 0.000 1.134 241 Y CB 0.077 38.215 38.460 -0.538 0.000 0.965 241 Y HN -0.115 nan 8.280 nan 0.000 0.498 242 K N 0.164 120.392 120.400 -0.286 0.000 2.574 242 K HA 0.003 4.322 4.320 -0.002 0.000 0.193 242 K C 0.775 177.246 176.600 -0.214 0.000 1.035 242 K CA 0.713 56.885 56.287 -0.193 0.000 0.982 242 K CB -0.142 32.334 32.500 -0.041 0.000 0.795 242 K HN 0.428 nan 8.250 nan 0.000 0.491 243 L N -0.686 120.343 121.223 -0.324 0.000 2.906 243 L HA 0.231 4.570 4.340 -0.002 0.000 0.255 243 L C 0.015 176.864 176.870 -0.035 0.000 1.166 243 L CA -0.599 54.144 54.840 -0.162 0.000 0.977 243 L CB 0.151 42.145 42.059 -0.109 0.000 1.313 243 L HN 0.076 nan 8.230 nan 0.000 0.549 244 W N 0.952 122.183 121.300 -0.115 0.000 2.415 244 W HA 0.328 4.987 4.660 -0.002 0.000 0.355 244 W C 0.283 176.740 176.519 -0.104 0.000 1.161 244 W CA -1.369 55.918 57.345 -0.096 0.000 1.315 244 W CB 0.393 29.789 29.460 -0.107 0.000 1.261 244 W HN -0.128 nan 8.180 nan 0.000 0.636 245 D N 0.813 121.327 120.400 0.190 0.000 2.378 245 D HA -0.063 4.576 4.640 -0.002 0.000 0.238 245 D C 1.373 177.713 176.300 0.067 0.000 1.180 245 D CA 0.171 54.227 54.000 0.092 0.000 0.895 245 D CB 0.831 41.676 40.800 0.076 0.000 1.192 245 D HN 0.217 nan 8.370 nan 0.000 0.438 246 E N 0.792 121.016 120.200 0.041 0.000 2.110 246 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 246 E C 1.399 178.035 176.600 0.061 0.000 0.988 246 E CA 0.964 57.384 56.400 0.034 0.000 0.804 246 E CB -0.163 29.556 29.700 0.030 0.000 0.745 246 E HN 0.400 nan 8.360 nan 0.000 0.458 247 N N 0.441 119.182 118.700 0.068 0.000 2.166 247 N HA -0.147 4.592 4.740 -0.002 0.000 0.186 247 N C 1.676 177.244 175.510 0.098 0.000 1.019 247 N CA 0.609 53.717 53.050 0.095 0.000 0.856 247 N CB -0.146 38.385 38.487 0.074 0.000 0.993 247 N HN 0.027 nan 8.380 nan 0.000 0.426 248 L N 1.424 122.677 121.223 0.049 0.000 2.044 248 L HA -0.006 4.333 4.340 -0.002 0.000 0.205 248 L C 1.667 178.609 176.870 0.119 0.000 1.075 248 L CA 1.653 56.506 54.840 0.022 0.000 0.747 248 L CB -0.483 41.535 42.059 -0.067 0.000 0.903 248 L HN -0.001 nan 8.230 nan 0.000 0.435 249 K N -0.212 120.253 120.400 0.107 0.000 2.077 249 K HA -0.311 4.008 4.320 -0.002 0.000 0.213 249 K C 2.225 178.923 176.600 0.162 0.000 1.051 249 K CA 2.670 58.995 56.287 0.063 0.000 0.929 249 K CB -0.424 31.988 32.500 -0.148 0.000 0.715 249 K HN 0.450 nan 8.250 nan 0.000 0.451 250 K N 0.797 121.274 120.400 0.127 0.000 2.057 250 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 250 K C 1.811 178.389 176.600 -0.036 0.000 1.050 250 K CA 1.636 57.996 56.287 0.122 0.000 0.935 250 K CB -1.314 31.315 32.500 0.215 0.000 0.715 250 K HN 0.388 nan 8.250 nan 0.000 0.439 251 Y N 1.131 121.208 120.300 -0.372 0.000 2.151 251 Y HA -0.234 4.315 4.550 -0.002 0.000 0.284 251 Y C 2.004 177.551 175.900 -0.588 0.000 1.166 251 Y CA 1.827 59.342 58.100 -0.975 0.000 1.163 251 Y CB -0.014 37.858 38.460 -0.981 0.000 0.974 251 Y HN 0.172 nan 8.280 nan 0.000 0.511 252 I N 0.793 121.186 120.570 -0.295 0.000 2.202 252 I HA -0.278 3.891 4.170 -0.002 0.000 0.242 252 I C 1.862 177.735 176.117 -0.407 0.000 1.091 252 I CA 1.686 62.756 61.300 -0.383 0.000 1.368 252 I CB -1.323 36.771 38.000 0.156 0.000 1.058 252 I HN 0.337 nan 8.210 nan 0.000 0.410 253 D N 0.801 121.105 120.400 -0.159 0.000 2.218 253 D HA -0.170 4.469 4.640 -0.002 0.000 0.204 253 D C 1.595 177.765 176.300 -0.216 0.000 0.976 253 D CA 1.040 54.957 54.000 -0.137 0.000 0.853 253 D CB -0.221 40.575 40.800 -0.007 0.000 0.939 253 D HN 0.334 nan 8.370 nan 0.000 0.481 254 D N 0.474 120.694 120.400 -0.300 0.000 2.183 254 D HA -0.039 4.600 4.640 -0.002 0.000 0.203 254 D C 2.297 178.353 176.300 -0.407 0.000 0.969 254 D CA 0.233 54.065 54.000 -0.280 0.000 0.842 254 D CB -0.251 40.433 40.800 -0.194 0.000 0.957 254 D HN 0.252 nan 8.370 nan 0.000 0.484 255 L N 0.366 121.151 121.223 -0.731 0.000 2.265 255 L HA -0.102 4.237 4.340 -0.002 0.000 0.215 255 L C 1.909 178.566 176.870 -0.355 0.000 1.117 255 L CA 1.007 55.322 54.840 -0.875 0.000 0.782 255 L CB -0.385 40.781 42.059 -1.488 0.000 0.914 255 L HN -0.056 nan 8.230 nan 0.000 0.441 256 K N -0.394 119.841 120.400 -0.275 0.000 2.459 256 K HA 0.030 4.349 4.320 -0.002 0.000 0.193 256 K C 0.211 176.780 176.600 -0.052 0.000 1.030 256 K CA 0.125 56.346 56.287 -0.109 0.000 1.026 256 K CB 0.127 32.555 32.500 -0.119 0.000 0.809 256 K HN 0.165 nan 8.250 nan 0.000 0.504 257 E N 2.168 122.330 120.200 -0.064 0.000 2.290 257 E HA 0.107 4.456 4.350 -0.002 0.000 0.277 257 E C -2.455 174.155 176.600 0.017 0.000 1.035 257 E CA -2.443 53.944 56.400 -0.022 0.000 0.873 257 E CB 0.588 30.275 29.700 -0.022 0.000 1.029 257 E HN -0.006 nan 8.360 nan 0.000 0.419 258 P HA 0.050 nan 4.420 nan 0.000 0.267 258 P C 0.373 177.686 177.300 0.022 0.000 1.205 258 P CA 0.006 63.119 63.100 0.022 0.000 0.765 258 P CB 0.710 32.416 31.700 0.010 0.000 0.828 259 G N 4.127 112.943 108.800 0.027 0.000 2.525 259 G HA2 0.116 4.075 3.960 -0.002 0.000 0.276 259 G HA3 0.116 4.075 3.960 -0.002 0.000 0.276 259 G C -1.556 173.351 174.900 0.012 0.000 1.388 259 G CA -0.905 44.209 45.100 0.023 0.000 1.050 259 G HN 0.297 nan 8.290 nan 0.000 0.520 260 P HA 0.010 nan 4.420 nan 0.000 0.236 260 P C 1.591 178.892 177.300 0.001 0.000 1.172 260 P CA 1.174 64.276 63.100 0.005 0.000 0.759 260 P CB 0.190 31.893 31.700 0.005 0.000 0.843 261 S N -1.780 113.921 115.700 0.001 0.000 2.496 261 S HA 0.195 4.664 4.470 -0.002 0.000 0.224 261 S C 1.844 176.441 174.600 -0.005 0.000 0.996 261 S CA 0.534 58.731 58.200 -0.004 0.000 0.927 261 S CB -0.976 62.219 63.200 -0.009 0.000 0.774 261 S HN 0.288 nan 8.310 nan 0.000 0.524 262 G N 0.692 109.491 108.800 -0.001 0.000 2.148 262 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.254 262 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.254 262 G C 0.017 174.917 174.900 -0.000 0.000 0.981 262 G CA 0.461 45.561 45.100 -0.001 0.000 0.670 262 G HN 1.043 nan 8.290 nan 0.000 0.528 263 K N 0.892 121.292 120.400 -0.001 0.000 2.502 263 K HA 0.852 5.171 4.320 -0.002 0.000 0.254 263 K C -1.830 174.779 176.600 0.015 0.000 0.947 263 K CA -1.110 55.176 56.287 -0.002 0.000 0.834 263 K CB 2.208 34.696 32.500 -0.020 0.000 1.112 263 K HN 0.279 nan 8.250 nan 0.000 0.427 264 P HA 0.285 nan 4.420 nan 0.000 0.279 264 P C -0.520 176.867 177.300 0.145 0.000 1.282 264 P CA -0.478 62.681 63.100 0.097 0.000 0.788 264 P CB 0.369 32.113 31.700 0.072 0.000 1.139 265 Y N -0.787 119.522 120.300 0.015 0.000 2.385 265 Y HA 0.088 4.637 4.550 -0.002 0.000 0.346 265 Y C 1.511 177.478 175.900 0.111 0.000 1.270 265 Y CA 0.864 59.013 58.100 0.081 0.000 1.472 265 Y CB 0.179 38.716 38.460 0.128 0.000 1.354 265 Y HN 0.203 nan 8.280 nan 0.000 0.611 266 S N 0.950 116.760 115.700 0.183 0.000 2.462 266 S HA 0.706 5.175 4.470 -0.002 0.000 0.294 266 S C -0.564 173.989 174.600 -0.079 0.000 1.144 266 S CA -0.807 57.424 58.200 0.052 0.000 1.088 266 S CB 0.526 63.718 63.200 -0.014 0.000 1.009 266 S HN 0.714 nan 8.310 nan 0.000 0.484 267 A N 4.271 126.967 122.820 -0.206 0.000 2.310 267 A HA 0.850 5.169 4.320 -0.002 0.000 0.299 267 A C -0.213 177.232 177.584 -0.231 0.000 1.147 267 A CA -0.592 51.109 52.037 -0.560 0.000 0.818 267 A CB 0.486 19.167 19.000 -0.532 0.000 1.096 267 A HN 0.640 nan 8.150 nan 0.000 0.495 268 R N 0.337 120.737 120.500 -0.166 0.000 2.584 268 R HA 0.470 4.809 4.340 -0.002 0.000 0.276 268 R C -2.303 174.094 176.300 0.163 0.000 1.046 268 R CA -0.572 55.531 56.100 0.005 0.000 0.906 268 R CB 1.402 31.712 30.300 0.017 0.000 1.215 268 R HN 0.773 nan 8.270 nan 0.000 0.449 269 Y N 2.745 123.063 120.300 0.030 0.000 2.265 269 Y HA 0.290 4.839 4.550 -0.002 0.000 0.325 269 Y C 0.195 176.145 175.900 0.083 0.000 1.190 269 Y CA -0.464 57.695 58.100 0.100 0.000 1.224 269 Y CB 0.709 39.234 38.460 0.109 0.000 1.200 269 Y HN 0.641 nan 8.280 nan 0.000 0.421 270 I N 3.131 123.572 120.570 -0.216 0.000 2.286 270 I HA 0.042 4.211 4.170 -0.002 0.000 0.245 270 I C 1.893 177.847 176.117 -0.272 0.000 1.104 270 I CA 1.821 63.020 61.300 -0.169 0.000 1.397 270 I CB -0.152 37.779 38.000 -0.116 0.000 1.072 270 I HN 0.964 nan 8.210 nan 0.000 0.417 271 G N 0.186 108.642 108.800 -0.575 0.000 2.201 271 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.212 271 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.212 271 G C 0.582 175.376 174.900 -0.176 0.000 0.994 271 G CA 0.161 45.025 45.100 -0.392 0.000 0.644 271 G HN 0.399 nan 8.290 nan 0.000 0.508 272 S N 0.449 116.041 115.700 -0.180 0.000 2.422 272 S HA 0.564 5.034 4.470 -0.002 0.000 0.308 272 S C 1.446 175.957 174.600 -0.149 0.000 1.097 272 S CA 0.096 58.234 58.200 -0.102 0.000 1.099 272 S CB 1.267 64.424 63.200 -0.070 0.000 0.976 272 S HN 1.103 nan 8.310 nan 0.000 0.471 273 L N 6.898 128.051 121.223 -0.116 0.000 2.042 273 L HA -0.010 4.329 4.340 -0.002 0.000 0.210 273 L C 2.054 178.764 176.870 -0.266 0.000 1.076 273 L CA 2.004 56.725 54.840 -0.197 0.000 0.749 273 L CB -0.759 41.234 42.059 -0.110 0.000 0.893 273 L HN 0.638 nan 8.230 nan 0.000 0.432 274 V N -0.036 119.750 119.914 -0.213 0.000 2.358 274 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 274 V C 2.557 178.538 176.094 -0.189 0.000 1.047 274 V CA 1.743 63.881 62.300 -0.270 0.000 1.035 274 V CB -1.368 30.311 31.823 -0.240 0.000 0.658 274 V HN 0.639 nan 8.190 nan 0.000 0.452 275 G N -0.635 108.089 108.800 -0.125 0.000 2.404 275 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.215 275 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.215 275 G C 1.285 176.149 174.900 -0.059 0.000 1.174 275 G CA 0.858 45.924 45.100 -0.056 0.000 0.780 275 G HN 0.474 nan 8.290 nan 0.000 0.537 276 D N 0.078 120.388 120.400 -0.150 0.000 2.123 276 D HA -0.120 4.519 4.640 -0.002 0.000 0.196 276 D C 2.007 178.201 176.300 -0.176 0.000 0.992 276 D CA 0.726 54.624 54.000 -0.170 0.000 0.833 276 D CB -0.251 40.370 40.800 -0.298 0.000 0.954 276 D HN 0.294 nan 8.370 nan 0.000 0.455 277 F N 1.124 120.820 119.950 -0.424 0.000 2.113 277 F HA -0.179 4.347 4.527 -0.002 0.000 0.297 277 F C 2.450 178.142 175.800 -0.181 0.000 1.103 277 F CA 1.613 59.403 58.000 -0.351 0.000 1.248 277 F CB -0.557 38.177 39.000 -0.443 0.000 0.999 277 F HN -0.023 nan 8.300 nan 0.000 0.475 278 H N 0.266 119.134 119.070 -0.337 0.000 2.319 278 H HA -0.173 4.382 4.556 -0.002 0.000 0.299 278 H C 2.619 177.830 175.328 -0.196 0.000 1.092 278 H CA 2.508 58.408 56.048 -0.248 0.000 1.302 278 H CB -0.353 29.395 29.762 -0.024 0.000 1.373 278 H HN 0.230 nan 8.280 nan 0.000 0.497 279 R N -0.514 119.963 120.500 -0.038 0.000 2.091 279 R HA -0.138 4.201 4.340 -0.002 0.000 0.238 279 R C 1.968 178.246 176.300 -0.037 0.000 1.136 279 R CA 2.009 58.134 56.100 0.041 0.000 0.959 279 R CB -0.392 29.988 30.300 0.135 0.000 0.856 279 R HN 0.411 nan 8.270 nan 0.000 0.437 280 T N 1.856 116.353 114.554 -0.096 0.000 2.684 280 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 280 T C 1.733 176.293 174.700 -0.233 0.000 1.036 280 T CA 1.321 63.370 62.100 -0.086 0.000 1.148 280 T CB -0.281 68.557 68.868 -0.050 0.000 0.863 280 T HN 0.127 nan 8.240 nan 0.000 0.436 281 L N 0.662 121.596 121.223 -0.482 0.000 2.013 281 L HA -0.044 4.295 4.340 -0.002 0.000 0.212 281 L C 2.250 178.865 176.870 -0.424 0.000 1.073 281 L CA 1.667 56.203 54.840 -0.507 0.000 0.753 281 L CB -0.592 41.068 42.059 -0.665 0.000 0.890 281 L HN 0.276 nan 8.230 nan 0.000 0.432 282 L N -2.483 118.406 121.223 -0.558 0.000 2.072 282 L HA -0.180 4.159 4.340 -0.002 0.000 0.205 282 L C 1.756 178.256 176.870 -0.616 0.000 1.079 282 L CA 1.187 55.612 54.840 -0.691 0.000 0.752 282 L CB -0.419 41.011 42.059 -1.049 0.000 0.906 282 L HN 0.273 nan 8.230 nan 0.000 0.436 283 Y N -0.388 119.824 120.300 -0.148 0.000 2.467 283 Y HA 0.385 4.934 4.550 -0.002 0.000 0.250 283 Y C 1.357 177.216 175.900 -0.068 0.000 1.155 283 Y CA 0.081 58.125 58.100 -0.092 0.000 1.249 283 Y CB 0.308 38.727 38.460 -0.070 0.000 1.146 283 Y HN 0.213 nan 8.280 nan 0.000 0.524 284 G N 0.180 108.987 108.800 0.012 0.000 2.860 284 G HA2 0.249 4.208 3.960 -0.002 0.000 0.553 284 G HA3 0.249 4.208 3.960 -0.002 0.000 0.553 284 G C 0.118 175.071 174.900 0.087 0.000 1.439 284 G CA -0.352 44.767 45.100 0.032 0.000 0.879 284 G HN 1.132 nan 8.290 nan 0.000 0.545 285 G N -1.200 107.670 108.800 0.118 0.000 2.342 285 G HA2 0.463 4.422 3.960 -0.002 0.000 0.220 285 G HA3 0.463 4.422 3.960 -0.002 0.000 0.220 285 G C -0.521 174.531 174.900 0.253 0.000 1.243 285 G CA 0.124 45.340 45.100 0.194 0.000 1.083 285 G HN 2.307 nan 8.290 nan 0.000 0.500 286 I N -0.753 120.032 120.570 0.357 0.000 2.865 286 I HA 0.781 4.950 4.170 -0.002 0.000 0.302 286 I C -1.514 174.924 176.117 0.535 0.000 1.140 286 I CA -1.393 60.157 61.300 0.416 0.000 1.021 286 I CB 2.214 40.491 38.000 0.462 0.000 1.233 286 I HN 0.969 nan 8.210 nan 0.000 0.427 287 Y N 5.459 125.953 120.300 0.324 0.000 2.409 287 Y HA 0.821 5.370 4.550 -0.002 0.000 0.343 287 Y C -0.502 175.436 175.900 0.063 0.000 0.973 287 Y CA -0.658 57.613 58.100 0.285 0.000 1.064 287 Y CB 1.957 40.554 38.460 0.229 0.000 1.207 287 Y HN 0.583 nan 8.280 nan 0.000 0.452 288 G N 3.638 111.902 108.800 -0.894 0.000 2.571 288 G HA2 0.420 4.379 3.960 -0.002 0.000 0.304 288 G HA3 0.420 4.379 3.960 -0.002 0.000 0.304 288 G C -2.578 171.498 174.900 -1.372 0.000 1.314 288 G CA -0.647 43.626 45.100 -1.377 0.000 0.975 288 G HN 0.538 nan 8.290 nan 0.000 0.485 289 Y N 2.517 122.164 120.300 -1.090 0.000 2.705 289 Y HA 0.429 4.978 4.550 -0.002 0.000 0.355 289 Y C -2.341 173.175 175.900 -0.640 0.000 1.039 289 Y CA -2.429 55.276 58.100 -0.660 0.000 1.233 289 Y CB 1.712 39.956 38.460 -0.359 0.000 1.103 289 Y HN 0.346 nan 8.280 nan 0.000 0.624 290 P HA 0.272 nan 4.420 nan 0.000 0.275 290 P C -0.666 176.589 177.300 -0.075 0.000 1.266 290 P CA -0.496 62.349 63.100 -0.425 0.000 0.793 290 P CB 0.789 32.115 31.700 -0.622 0.000 1.074 291 R N 0.548 121.028 120.500 -0.032 0.000 2.615 291 R HA 0.559 4.898 4.340 -0.002 0.000 0.270 291 R C -0.429 175.960 176.300 0.148 0.000 1.081 291 R CA -0.406 55.733 56.100 0.065 0.000 1.154 291 R CB -0.045 30.287 30.300 0.053 0.000 1.063 291 R HN 0.487 nan 8.270 nan 0.000 0.519 292 D N -0.454 120.052 120.400 0.176 0.000 2.752 292 D HA 0.214 4.853 4.640 -0.002 0.000 0.313 292 D C -0.246 176.128 176.300 0.124 0.000 1.225 292 D CA -1.021 53.112 54.000 0.222 0.000 0.976 292 D CB 0.605 41.587 40.800 0.303 0.000 1.443 292 D HN 0.251 nan 8.370 nan 0.000 0.515 293 K N -0.506 119.949 120.400 0.091 0.000 2.103 293 K HA -0.008 4.311 4.320 -0.002 0.000 0.207 293 K C 2.114 178.743 176.600 0.050 0.000 1.048 293 K CA 2.668 58.988 56.287 0.055 0.000 0.930 293 K CB -0.950 31.568 32.500 0.031 0.000 0.716 293 K HN 0.548 nan 8.250 nan 0.000 0.444 294 K N 0.284 120.718 120.400 0.057 0.000 2.021 294 K HA 0.118 4.437 4.320 -0.002 0.000 0.205 294 K C 1.187 177.822 176.600 0.058 0.000 1.047 294 K CA 1.381 57.699 56.287 0.052 0.000 0.943 294 K CB -0.490 32.043 32.500 0.055 0.000 0.725 294 K HN 0.160 nan 8.250 nan 0.000 0.439 295 S N 1.409 117.159 115.700 0.082 0.000 2.921 295 S HA 0.252 4.721 4.470 -0.002 0.000 0.244 295 S C 0.472 175.112 174.600 0.066 0.000 1.291 295 S CA -0.540 57.703 58.200 0.072 0.000 1.010 295 S CB 1.060 64.319 63.200 0.099 0.000 1.255 295 S HN 0.427 nan 8.310 nan 0.000 0.492 296 K N 1.937 122.366 120.400 0.048 0.000 2.160 296 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 296 K C 0.599 177.223 176.600 0.039 0.000 1.047 296 K CA 0.986 57.300 56.287 0.045 0.000 0.930 296 K CB -0.017 32.504 32.500 0.035 0.000 0.720 296 K HN 0.364 nan 8.250 nan 0.000 0.450 297 N N -0.119 118.596 118.700 0.025 0.000 2.282 297 N HA 0.119 4.858 4.740 -0.002 0.000 0.240 297 N C 0.087 175.589 175.510 -0.012 0.000 1.182 297 N CA 0.577 53.633 53.050 0.011 0.000 0.874 297 N CB 1.396 39.886 38.487 0.005 0.000 1.126 297 N HN 0.284 nan 8.380 nan 0.000 0.516 298 G N 1.345 110.145 108.800 -0.000 0.000 2.728 298 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.294 298 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.294 298 G C 0.148 174.978 174.900 -0.117 0.000 1.342 298 G CA 0.018 45.096 45.100 -0.036 0.000 0.866 298 G HN 0.249 nan 8.290 nan 0.000 0.534 299 K N -1.148 119.048 120.400 -0.340 0.000 2.403 299 K HA 0.305 4.624 4.320 -0.002 0.000 0.199 299 K C 1.285 177.673 176.600 -0.354 0.000 1.199 299 K CA -0.187 55.857 56.287 -0.405 0.000 0.924 299 K CB 0.058 32.175 32.500 -0.637 0.000 1.137 299 K HN 0.511 nan 8.250 nan 0.000 0.510 300 L N 3.032 123.999 121.223 -0.427 0.000 2.483 300 L HA 0.133 4.472 4.340 -0.002 0.000 0.275 300 L C 0.158 176.958 176.870 -0.117 0.000 1.220 300 L CA -0.029 54.673 54.840 -0.231 0.000 0.833 300 L CB 0.337 42.284 42.059 -0.186 0.000 1.102 300 L HN 0.115 nan 8.230 nan 0.000 0.490 301 R N 1.855 122.332 120.500 -0.039 0.000 2.312 301 R HA 0.193 4.532 4.340 -0.002 0.000 0.311 301 R C 0.931 177.187 176.300 -0.074 0.000 1.004 301 R CA -0.700 55.403 56.100 0.006 0.000 0.902 301 R CB 1.407 31.831 30.300 0.207 0.000 1.073 301 R HN 0.585 nan 8.270 nan 0.000 0.457 302 L N 2.953 124.105 121.223 -0.118 0.000 1.963 302 L HA -0.241 4.098 4.340 -0.002 0.000 0.220 302 L C 1.713 178.453 176.870 -0.217 0.000 1.076 302 L CA 2.158 56.910 54.840 -0.147 0.000 0.772 302 L CB -0.360 41.618 42.059 -0.134 0.000 0.892 302 L HN 0.657 nan 8.230 nan 0.000 0.435 303 L N -0.848 120.131 121.223 -0.406 0.000 2.044 303 L HA -0.203 4.136 4.340 -0.002 0.000 0.205 303 L C 2.398 178.993 176.870 -0.457 0.000 1.075 303 L CA 1.677 56.219 54.840 -0.495 0.000 0.747 303 L CB -0.868 40.713 42.059 -0.796 0.000 0.903 303 L HN 0.284 nan 8.230 nan 0.000 0.435 304 Y N -0.670 119.605 120.300 -0.042 0.000 2.286 304 Y HA -0.021 4.528 4.550 -0.002 0.000 0.293 304 Y C 2.325 178.184 175.900 -0.069 0.000 1.124 304 Y CA 1.154 59.229 58.100 -0.042 0.000 1.178 304 Y CB -0.386 38.048 38.460 -0.043 0.000 1.010 304 Y HN 0.254 nan 8.280 nan 0.000 0.536 305 E N -1.862 118.346 120.200 0.012 0.000 2.279 305 E HA 0.052 4.401 4.350 -0.002 0.000 0.199 305 E C 2.021 178.548 176.600 -0.122 0.000 0.893 305 E CA 0.722 57.084 56.400 -0.063 0.000 0.978 305 E CB -0.472 29.195 29.700 -0.055 0.000 0.964 305 E HN 0.223 nan 8.360 nan 0.000 0.486 306 C N 1.166 120.401 119.300 -0.108 0.000 2.446 306 C HA 0.073 4.532 4.460 -0.002 0.000 0.277 306 C C 2.734 177.666 174.990 -0.096 0.000 1.275 306 C CA 0.911 59.862 59.018 -0.112 0.000 1.727 306 C CB -0.836 26.850 27.740 -0.090 0.000 2.010 306 C HN 0.523 nan 8.230 nan 0.000 0.486 307 A N 1.934 124.710 122.820 -0.073 0.000 1.845 307 A HA -0.079 4.240 4.320 -0.002 0.000 0.215 307 A C 0.225 177.801 177.584 -0.013 0.000 1.195 307 A CA 1.896 53.917 52.037 -0.026 0.000 0.616 307 A CB -1.940 17.056 19.000 -0.007 0.000 0.832 307 A HN 0.427 nan 8.150 nan 0.000 0.443 308 P HA -0.165 nan 4.420 nan 0.000 0.215 308 P C 1.571 178.830 177.300 -0.068 0.000 1.153 308 P CA 1.300 64.358 63.100 -0.070 0.000 0.853 308 P CB -0.194 31.428 31.700 -0.130 0.000 0.788 309 M N -1.097 118.376 119.600 -0.212 0.000 2.229 309 M HA -0.050 4.430 4.480 -0.002 0.000 0.264 309 M C 2.047 178.240 176.300 -0.179 0.000 1.063 309 M CA 1.517 56.557 55.300 -0.432 0.000 1.114 309 M CB -1.830 30.244 32.600 -0.878 0.000 1.387 309 M HN -0.098 nan 8.290 nan 0.000 0.420 310 S N 0.270 115.940 115.700 -0.049 0.000 2.371 310 S HA -0.064 4.405 4.470 -0.002 0.000 0.224 310 S C 1.708 176.377 174.600 0.116 0.000 1.029 310 S CA 0.682 58.908 58.200 0.043 0.000 0.978 310 S CB -0.367 62.857 63.200 0.040 0.000 0.833 310 S HN 0.377 nan 8.310 nan 0.000 0.466 311 F N 2.464 122.400 119.950 -0.023 0.000 2.065 311 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 311 F C 1.870 177.685 175.800 0.025 0.000 1.112 311 F CA 1.268 59.264 58.000 -0.007 0.000 1.212 311 F CB -0.478 38.498 39.000 -0.041 0.000 0.975 311 F HN 0.129 nan 8.300 nan 0.000 0.476 312 I N -1.066 119.574 120.570 0.118 0.000 2.127 312 I HA -0.308 3.861 4.170 -0.002 0.000 0.241 312 I C 2.507 178.676 176.117 0.086 0.000 1.075 312 I CA 1.385 62.740 61.300 0.092 0.000 1.334 312 I CB -0.845 37.324 38.000 0.281 0.000 1.040 312 I HN 0.034 nan 8.210 nan 0.000 0.405 313 V N 0.759 120.794 119.914 0.202 0.000 2.392 313 V HA -0.292 3.827 4.120 -0.002 0.000 0.249 313 V C 2.403 178.515 176.094 0.031 0.000 1.059 313 V CA 2.078 64.484 62.300 0.177 0.000 1.051 313 V CB -0.364 31.627 31.823 0.279 0.000 0.658 313 V HN 0.427 nan 8.190 nan 0.000 0.455 314 E N -0.985 119.203 120.200 -0.020 0.000 2.077 314 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 314 E C 2.270 178.795 176.600 -0.125 0.000 0.989 314 E CA 1.282 57.641 56.400 -0.068 0.000 0.800 314 E CB -0.133 29.518 29.700 -0.082 0.000 0.746 314 E HN 0.611 nan 8.360 nan 0.000 0.452 315 Q N -0.475 119.198 119.800 -0.212 0.000 2.291 315 Q HA -0.079 4.260 4.340 -0.002 0.000 0.206 315 Q C 1.670 177.596 176.000 -0.124 0.000 0.976 315 Q CA 1.039 56.720 55.803 -0.203 0.000 0.875 315 Q CB 0.103 28.678 28.738 -0.273 0.000 0.927 315 Q HN 0.171 nan 8.270 nan 0.000 0.450 316 A N -0.451 122.311 122.820 -0.097 0.000 2.308 316 A HA 0.403 4.722 4.320 -0.002 0.000 0.217 316 A C 1.259 178.796 177.584 -0.078 0.000 1.216 316 A CA 0.706 52.685 52.037 -0.097 0.000 0.864 316 A CB 0.165 19.104 19.000 -0.100 0.000 0.902 316 A HN 0.360 nan 8.150 nan 0.000 0.499 317 G N -1.922 106.842 108.800 -0.060 0.000 2.140 317 G HA2 0.087 4.046 3.960 -0.002 0.000 0.211 317 G HA3 0.087 4.046 3.960 -0.002 0.000 0.211 317 G C 0.552 175.440 174.900 -0.019 0.000 1.013 317 G CA 0.230 45.306 45.100 -0.041 0.000 0.705 317 G HN 1.339 nan 8.290 nan 0.000 0.508 318 G N -1.011 107.786 108.800 -0.006 0.000 3.209 318 G HA2 0.751 4.710 3.960 -0.002 0.000 0.236 318 G HA3 0.751 4.710 3.960 -0.002 0.000 0.236 318 G C -0.607 174.319 174.900 0.042 0.000 1.329 318 G CA -0.269 44.846 45.100 0.024 0.000 1.015 318 G HN 0.449 nan 8.290 nan 0.000 0.571 319 K N -1.229 119.213 120.400 0.070 0.000 2.426 319 K HA 0.590 4.909 4.320 -0.002 0.000 0.251 319 K C -0.815 175.844 176.600 0.097 0.000 0.941 319 K CA -0.774 55.556 56.287 0.071 0.000 0.808 319 K CB 2.090 34.627 32.500 0.062 0.000 1.265 319 K HN 0.641 nan 8.250 nan 0.000 0.432 320 G N 1.256 110.105 108.800 0.082 0.000 2.671 320 G HA2 0.356 4.315 3.960 -0.002 0.000 0.318 320 G HA3 0.356 4.315 3.960 -0.002 0.000 0.318 320 G C -1.059 173.878 174.900 0.062 0.000 1.250 320 G CA -0.276 44.873 45.100 0.080 0.000 1.028 320 G HN 0.404 nan 8.290 nan 0.000 0.501 321 S N 0.860 116.605 115.700 0.074 0.000 2.677 321 S HA 0.500 4.969 4.470 -0.002 0.000 0.304 321 S C 0.368 175.010 174.600 0.071 0.000 1.108 321 S CA -0.499 57.737 58.200 0.060 0.000 0.944 321 S CB 1.844 65.071 63.200 0.045 0.000 1.127 321 S HN 0.521 nan 8.310 nan 0.000 0.511 322 D N 0.144 120.570 120.400 0.043 0.000 2.342 322 D HA 0.296 4.935 4.640 -0.002 0.000 0.221 322 D C 1.208 177.536 176.300 0.047 0.000 1.101 322 D CA 0.637 54.660 54.000 0.038 0.000 0.837 322 D CB -0.191 40.618 40.800 0.015 0.000 0.938 322 D HN 1.006 nan 8.370 nan 0.000 0.508 323 G N 0.008 108.800 108.800 -0.013 0.000 2.259 323 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.217 323 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.217 323 G C 0.861 175.360 174.900 -0.668 0.000 1.001 323 G CA 0.233 45.076 45.100 -0.428 0.000 0.627 323 G HN 0.540 nan 8.290 nan 0.000 0.501 324 H N -0.839 118.221 119.070 -0.016 0.000 3.580 324 H HA 0.436 4.991 4.556 -0.002 0.000 0.245 324 H C 0.800 176.124 175.328 -0.006 0.000 1.015 324 H CA 0.535 56.570 56.048 -0.022 0.000 1.113 324 H CB 0.975 30.728 29.762 -0.015 0.000 1.469 324 H HN 0.430 nan 8.280 nan 0.000 0.554 325 Q N 0.949 120.806 119.800 0.096 0.000 2.456 325 Q HA 0.323 4.662 4.340 -0.002 0.000 0.283 325 Q C -0.972 175.054 176.000 0.043 0.000 1.084 325 Q CA -1.125 54.718 55.803 0.066 0.000 0.801 325 Q CB 2.608 31.390 28.738 0.073 0.000 1.434 325 Q HN 0.138 nan 8.270 nan 0.000 0.419 326 R N 1.749 122.273 120.500 0.039 0.000 2.449 326 R HA 0.059 4.398 4.340 -0.002 0.000 0.296 326 R C 0.495 176.816 176.300 0.035 0.000 1.047 326 R CA 0.071 56.194 56.100 0.038 0.000 1.018 326 R CB 0.504 30.827 30.300 0.039 0.000 0.962 326 R HN 0.641 nan 8.270 nan 0.000 0.428 327 V N 5.791 125.724 119.914 0.033 0.000 2.287 327 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 327 V C 2.034 178.142 176.094 0.025 0.000 1.053 327 V CA 1.780 64.092 62.300 0.021 0.000 1.027 327 V CB -0.396 31.433 31.823 0.010 0.000 0.646 327 V HN 0.768 nan 8.190 nan 0.000 0.447 328 L N -0.127 121.123 121.223 0.045 0.000 2.622 328 L HA -0.067 4.272 4.340 -0.002 0.000 0.233 328 L C 1.750 178.648 176.870 0.047 0.000 1.156 328 L CA 0.575 55.449 54.840 0.057 0.000 0.866 328 L CB -0.449 41.670 42.059 0.100 0.000 0.980 328 L HN 0.342 nan 8.230 nan 0.000 0.448 329 D N 0.056 120.478 120.400 0.037 0.000 2.289 329 D HA 0.115 4.754 4.640 -0.002 0.000 0.207 329 D C 0.904 177.215 176.300 0.018 0.000 0.966 329 D CA 0.543 54.561 54.000 0.030 0.000 0.868 329 D CB 0.286 41.104 40.800 0.030 0.000 0.943 329 D HN 0.211 nan 8.370 nan 0.000 0.514 330 I N 1.559 122.136 120.570 0.012 0.000 2.471 330 I HA 0.036 4.205 4.170 -0.002 0.000 0.286 330 I C 0.506 176.615 176.117 -0.014 0.000 1.079 330 I CA -0.358 60.942 61.300 -0.001 0.000 1.398 330 I CB 0.680 38.676 38.000 -0.006 0.000 1.403 330 I HN -0.215 nan 8.210 nan 0.000 0.530 331 Q N 9.305 129.095 119.800 -0.017 0.000 2.257 331 Q HA 0.429 4.768 4.340 -0.002 0.000 0.255 331 Q C -2.554 173.418 176.000 -0.046 0.000 0.920 331 Q CA -1.670 54.115 55.803 -0.029 0.000 0.927 331 Q CB 1.411 30.137 28.738 -0.021 0.000 1.229 331 Q HN 0.273 nan 8.270 nan 0.000 0.433 332 P HA 0.158 nan 4.420 nan 0.000 0.276 332 P C -0.458 176.796 177.300 -0.077 0.000 1.235 332 P CA -0.188 62.855 63.100 -0.094 0.000 0.772 332 P CB 1.382 32.990 31.700 -0.153 0.000 0.871 333 T N -1.603 112.913 114.554 -0.062 0.000 2.980 333 T HA 0.212 4.561 4.350 -0.002 0.000 0.252 333 T C 0.369 175.044 174.700 -0.042 0.000 0.962 333 T CA -0.042 62.031 62.100 -0.045 0.000 0.932 333 T CB -0.035 68.816 68.868 -0.029 0.000 1.188 333 T HN 0.272 nan 8.240 nan 0.000 0.500 334 E N 0.385 120.560 120.200 -0.042 0.000 2.232 334 E HA 0.486 4.835 4.350 -0.002 0.000 0.264 334 E C 0.531 177.104 176.600 -0.045 0.000 0.973 334 E CA -0.985 55.400 56.400 -0.025 0.000 0.849 334 E CB 1.388 31.087 29.700 -0.000 0.000 1.198 334 E HN -0.104 nan 8.360 nan 0.000 0.407 335 I N 0.462 121.009 120.570 -0.038 0.000 2.163 335 I HA -0.182 3.987 4.170 -0.002 0.000 0.240 335 I C 1.214 177.207 176.117 -0.208 0.000 1.081 335 I CA 1.748 62.976 61.300 -0.120 0.000 1.353 335 I CB -0.953 36.962 38.000 -0.142 0.000 1.054 335 I HN 0.525 nan 8.210 nan 0.000 0.407 336 H N 0.083 119.217 119.070 0.106 0.000 2.577 336 H HA 0.250 4.805 4.556 -0.002 0.000 0.306 336 H C 0.480 175.841 175.328 0.055 0.000 1.109 336 H CA -0.279 55.846 56.048 0.128 0.000 1.063 336 H CB -0.167 29.638 29.762 0.072 0.000 1.535 336 H HN 0.297 nan 8.280 nan 0.000 0.532 337 Q N 2.078 121.909 119.800 0.051 0.000 2.263 337 Q HA 0.014 4.353 4.340 -0.002 0.000 0.289 337 Q C -0.235 175.767 176.000 0.003 0.000 1.061 337 Q CA 0.058 55.867 55.803 0.011 0.000 0.927 337 Q CB 0.545 29.259 28.738 -0.040 0.000 1.154 337 Q HN 0.490 nan 8.270 nan 0.000 0.378 338 R N 2.202 122.703 120.500 0.001 0.000 2.536 338 R HA 0.598 4.937 4.340 -0.002 0.000 0.279 338 R C -0.663 175.612 176.300 -0.042 0.000 1.001 338 R CA -0.694 55.389 56.100 -0.028 0.000 1.027 338 R CB 1.442 31.724 30.300 -0.030 0.000 1.096 338 R HN 0.536 nan 8.270 nan 0.000 0.502 339 V N -1.382 118.493 119.914 -0.066 0.000 3.012 339 V HA 0.508 4.627 4.120 -0.002 0.000 0.307 339 V C -2.844 173.194 176.094 -0.094 0.000 1.166 339 V CA -2.856 59.408 62.300 -0.061 0.000 0.974 339 V CB 2.144 33.933 31.823 -0.056 0.000 1.040 339 V HN 0.566 nan 8.190 nan 0.000 0.428 340 P HA 0.535 nan 4.420 nan 0.000 0.275 340 P C -1.074 176.077 177.300 -0.248 0.000 1.228 340 P CA -0.164 62.831 63.100 -0.175 0.000 0.786 340 P CB 0.933 32.556 31.700 -0.129 0.000 0.927 341 L N 3.664 124.632 121.223 -0.425 0.000 2.410 341 L HA 0.535 4.874 4.340 -0.002 0.000 0.270 341 L C -1.741 174.707 176.870 -0.704 0.000 0.983 341 L CA -0.610 54.011 54.840 -0.365 0.000 0.822 341 L CB 1.201 43.163 42.059 -0.162 0.000 1.285 341 L HN 0.256 nan 8.230 nan 0.000 0.409 342 Y N 6.105 126.321 120.300 -0.140 0.000 2.327 342 Y HA 0.697 5.246 4.550 -0.002 0.000 0.325 342 Y C -0.407 175.491 175.900 -0.002 0.000 0.999 342 Y CA -0.490 57.523 58.100 -0.144 0.000 1.195 342 Y CB 1.831 40.177 38.460 -0.190 0.000 1.132 342 Y HN 0.584 nan 8.280 nan 0.000 0.455 343 I N 1.836 122.530 120.570 0.207 0.000 3.006 343 I HA 0.941 5.110 4.170 -0.002 0.000 0.306 343 I C -0.111 176.174 176.117 0.280 0.000 1.250 343 I CA -0.206 61.235 61.300 0.235 0.000 0.996 343 I CB 2.331 40.478 38.000 0.246 0.000 1.261 343 I HN 0.696 nan 8.210 nan 0.000 0.442 344 G N 2.568 111.504 108.800 0.226 0.000 2.260 344 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.250 344 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.250 344 G C -1.088 173.884 174.900 0.121 0.000 1.340 344 G CA -0.359 44.847 45.100 0.177 0.000 1.056 344 G HN 0.687 nan 8.290 nan 0.000 0.471 345 S N 0.970 116.735 115.700 0.108 0.000 2.555 345 S HA 0.323 4.792 4.470 -0.002 0.000 0.293 345 S C 1.810 176.463 174.600 0.088 0.000 1.248 345 S CA 0.809 59.057 58.200 0.080 0.000 1.096 345 S CB 0.829 64.083 63.200 0.090 0.000 0.881 345 S HN 0.774 nan 8.310 nan 0.000 0.498 346 T N 4.138 118.729 114.554 0.063 0.000 2.680 346 T HA -0.227 4.122 4.350 -0.002 0.000 0.268 346 T C 1.628 176.368 174.700 0.068 0.000 1.033 346 T CA 1.822 63.957 62.100 0.059 0.000 1.152 346 T CB -0.218 68.673 68.868 0.038 0.000 0.859 346 T HN 0.680 nan 8.240 nan 0.000 0.452 347 E N 0.086 120.331 120.200 0.075 0.000 2.107 347 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 347 E C 2.518 179.191 176.600 0.120 0.000 0.982 347 E CA 0.714 57.165 56.400 0.085 0.000 0.809 347 E CB 0.024 29.771 29.700 0.079 0.000 0.756 347 E HN 0.483 nan 8.360 nan 0.000 0.459 348 E N 0.522 120.810 120.200 0.148 0.000 2.106 348 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 348 E C 2.315 179.018 176.600 0.171 0.000 0.984 348 E CA 0.699 57.226 56.400 0.212 0.000 0.806 348 E CB -0.151 29.711 29.700 0.269 0.000 0.750 348 E HN 0.132 nan 8.360 nan 0.000 0.458 349 V N 1.661 121.651 119.914 0.126 0.000 2.453 349 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 349 V C 2.175 178.274 176.094 0.008 0.000 1.048 349 V CA 1.605 63.947 62.300 0.070 0.000 1.049 349 V CB -0.422 31.452 31.823 0.085 0.000 0.672 349 V HN 0.210 nan 8.190 nan 0.000 0.457 350 E N 0.084 120.307 120.200 0.038 0.000 2.077 350 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 350 E C 2.254 178.878 176.600 0.041 0.000 0.989 350 E CA 1.322 57.739 56.400 0.027 0.000 0.800 350 E CB -0.144 29.580 29.700 0.040 0.000 0.746 350 E HN 0.514 nan 8.360 nan 0.000 0.452 351 K N 0.851 121.308 120.400 0.095 0.000 2.063 351 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 351 K C 2.091 178.793 176.600 0.170 0.000 1.048 351 K CA 1.108 57.503 56.287 0.180 0.000 0.928 351 K CB -0.114 32.536 32.500 0.250 0.000 0.713 351 K HN 0.006 nan 8.250 nan 0.000 0.442 352 V N 1.260 121.116 119.914 -0.097 0.000 2.548 352 V HA -0.165 3.954 4.120 -0.002 0.000 0.249 352 V C 1.579 177.455 176.094 -0.363 0.000 1.055 352 V CA 1.741 63.705 62.300 -0.559 0.000 1.065 352 V CB -0.196 31.023 31.823 -1.006 0.000 0.681 352 V HN 0.382 nan 8.190 nan 0.000 0.462 353 E N 0.074 120.137 120.200 -0.230 0.000 2.153 353 E HA -0.204 4.146 4.350 -0.002 0.000 0.194 353 E C 2.416 178.982 176.600 -0.056 0.000 0.988 353 E CA 1.563 57.859 56.400 -0.172 0.000 0.811 353 E CB -0.245 29.393 29.700 -0.102 0.000 0.746 353 E HN 0.698 nan 8.360 nan 0.000 0.466 354 K N 0.577 120.977 120.400 0.001 0.000 2.057 354 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 354 K C 1.683 178.280 176.600 -0.004 0.000 1.049 354 K CA 1.652 57.942 56.287 0.005 0.000 0.931 354 K CB -1.190 31.315 32.500 0.008 0.000 0.714 354 K HN 0.199 nan 8.250 nan 0.000 0.440 355 Y N 0.257 120.517 120.300 -0.067 0.000 2.561 355 Y HA 0.207 4.756 4.550 -0.002 0.000 0.291 355 Y C 1.924 177.782 175.900 -0.071 0.000 1.141 355 Y CA 0.644 58.717 58.100 -0.045 0.000 1.303 355 Y CB 0.177 38.633 38.460 -0.007 0.000 1.015 355 Y HN 0.063 nan 8.280 nan 0.000 0.547 356 L N -1.536 119.704 121.223 0.029 0.000 2.513 356 L HA 0.270 4.609 4.340 -0.002 0.000 0.222 356 L C 1.551 178.504 176.870 0.139 0.000 1.096 356 L CA -0.132 54.725 54.840 0.029 0.000 0.857 356 L CB -0.429 41.533 42.059 -0.161 0.000 1.026 356 L HN 0.048 nan 8.230 nan 0.000 0.469 357 A N 0.000 122.874 122.820 0.089 0.000 2.254 357 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 357 A CA 0.000 52.074 52.037 0.061 0.000 0.836 357 A CB 0.000 19.017 19.000 0.028 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486