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 2hav_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVRWcAVSE HEATKcQSFR DHMKSVIPSD GPSVAcVKKA SYLDcIRAIA DATA SEQUENCE ANEADAVTLD AGLVYDAYLA PNNLKPVVAE FYGSKEDPQT FYYAVAVVKK DATA SEQUENCE DSGFQMNQLR GKKScHTGLG RSAGWNIPIG LLYcDLPEPR KPLEKAVANF DATA SEQUENCE FSGScAPcAD GTDFPQLcQL cPGcGcSTLN QYFGYSGAFK cLKDGAGDVA DATA SEQUENCE FVKHSTIFEN LANKADRDQY ELLcLDNTRK PVDEYKDcHL AQVPSHTVVA DATA SEQUENCE RSMGGKEDLI WELLNQAQEH FGKDKSKEFQ LFSSPHGKDL LFKDSAHGFL DATA SEQUENCE KVPPRMDAKM YLGYEYVTAI RNLREGTcPE APTDEcKPVK WcALSHHERL DATA SEQUENCE KcDEWSVNSV GKIEcVSAET TEDcIAKIMN GEADAMSLDG GFVYIAGKcG DATA SEQUENCE LVPVLAENYN KSDNcEDTPE AGYFAVAVVK KSASDLTWDN LKGKKScHTA DATA SEQUENCE VGRTAGWNIP MGLLYNKINH cRFDEFFSEG cAPGSKKDSS LcKLcMGSGL DATA SEQUENCE NLcEPNNKEG YYGYTGAFRc LVEKGDVAFV KHQTVPQNTG GKNPDPWAKN DATA SEQUENCE LNEKDYELLc LDGTRKPVEE YANcHLARAP NHAVVTRKDK EAcVHKILRQ DATA SEQUENCE QQHLFGSNVT DcSGNFcLFR SETKDLLFRD DTVcLAKLHD RNTYEKYLGE DATA SEQUENCE EYVKAVGNLR KcSTSSLLEA cTFRRP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.605 176.600 0.008 0.000 0.988 4 K CA 0.000 56.291 56.287 0.008 0.000 0.838 4 K CB 0.000 32.503 32.500 0.005 0.000 1.064 5 T N -2.636 111.924 114.554 0.011 0.000 2.916 5 T HA 0.623 5.013 4.350 0.067 0.000 0.292 5 T C -0.587 174.136 174.700 0.038 0.000 1.055 5 T CA -0.693 61.416 62.100 0.014 0.000 1.009 5 T CB 1.966 70.835 68.868 0.002 0.000 1.118 5 T HN -0.118 nan 8.240 nan 0.000 0.497 6 V N 2.679 122.631 119.914 0.064 0.000 2.347 6 V HA 0.450 4.610 4.120 0.067 0.000 0.280 6 V C 0.348 176.529 176.094 0.145 0.000 1.021 6 V CA -0.874 61.497 62.300 0.118 0.000 0.847 6 V CB 0.906 32.854 31.823 0.207 0.000 0.990 6 V HN 0.818 nan 8.190 nan 0.000 0.444 7 R N 4.778 125.337 120.500 0.099 0.000 2.220 7 R HA 0.185 4.565 4.340 0.067 0.000 0.340 7 R C -0.536 175.838 176.300 0.123 0.000 1.076 7 R CA -0.226 55.933 56.100 0.097 0.000 0.920 7 R CB 0.757 31.078 30.300 0.036 0.000 1.062 7 R HN 0.686 nan 8.270 nan 0.000 0.469 8 W N 4.599 125.931 121.300 0.053 0.000 2.365 8 W HA 0.242 4.942 4.660 0.067 0.000 0.316 8 W C -0.558 175.985 176.519 0.040 0.000 1.164 8 W CA -1.025 56.362 57.345 0.070 0.000 1.204 8 W CB 1.467 31.009 29.460 0.137 0.000 1.213 8 W HN 0.437 nan 8.180 nan 0.000 0.539 9 c N 5.942 124.478 118.600 -0.107 0.000 2.295 9 c HA 0.779 5.389 4.570 0.067 0.000 0.331 9 c C 0.273 174.443 174.090 0.134 0.000 1.280 9 c CA -0.232 56.101 56.329 0.008 0.000 1.746 9 c CB -0.561 41.895 42.510 -0.090 0.000 2.328 9 c HN 0.627 nan 8.230 nan 0.000 0.521 10 A N 4.024 126.919 122.820 0.126 0.000 2.325 10 A HA 0.644 5.004 4.320 0.067 0.000 0.333 10 A C 0.419 178.005 177.584 0.003 0.000 1.155 10 A CA -0.179 51.920 52.037 0.103 0.000 0.814 10 A CB 1.082 20.138 19.000 0.092 0.000 1.206 10 A HN 1.688 nan 8.150 nan 0.000 0.482 11 V N -0.478 119.403 119.914 -0.054 0.000 3.319 11 V HA 0.489 4.649 4.120 0.067 0.000 0.317 11 V C 0.156 176.173 176.094 -0.128 0.000 1.411 11 V CA 0.660 62.862 62.300 -0.163 0.000 1.112 11 V CB -1.616 29.946 31.823 -0.436 0.000 1.031 11 V HN 1.303 nan 8.190 nan 0.000 0.448 12 S N -2.262 113.397 115.700 -0.069 0.000 2.611 12 S HA 0.446 4.956 4.470 0.067 0.000 0.268 12 S C 0.210 174.769 174.600 -0.068 0.000 1.156 12 S CA -0.219 57.935 58.200 -0.075 0.000 0.817 12 S CB 1.698 64.861 63.200 -0.062 0.000 1.122 12 S HN 0.130 nan 8.310 nan 0.000 0.466 13 E N 0.285 120.407 120.200 -0.131 0.000 2.077 13 E HA -0.156 4.234 4.350 0.067 0.000 0.193 13 E C 1.457 178.024 176.600 -0.055 0.000 0.989 13 E CA 1.717 58.047 56.400 -0.117 0.000 0.800 13 E CB -0.359 29.238 29.700 -0.170 0.000 0.746 13 E HN 0.733 nan 8.360 nan 0.000 0.452 14 H N 0.368 119.428 119.070 -0.017 0.000 2.290 14 H HA -0.114 4.482 4.556 0.067 0.000 0.298 14 H C 2.164 177.456 175.328 -0.060 0.000 1.087 14 H CA 1.204 57.231 56.048 -0.035 0.000 1.291 14 H CB 0.083 29.869 29.762 0.039 0.000 1.369 14 H HN 0.165 nan 8.280 nan 0.000 0.492 15 E N 0.597 120.862 120.200 0.107 0.000 2.097 15 E HA -0.234 4.156 4.350 0.067 0.000 0.196 15 E C 2.547 179.164 176.600 0.028 0.000 1.000 15 E CA 0.769 57.204 56.400 0.057 0.000 0.804 15 E CB -0.175 29.560 29.700 0.058 0.000 0.740 15 E HN 0.504 nan 8.360 nan 0.000 0.454 16 A N 1.220 124.050 122.820 0.017 0.000 1.883 16 A HA -0.204 4.156 4.320 0.067 0.000 0.217 16 A C 2.443 180.014 177.584 -0.021 0.000 1.186 16 A CA 2.179 54.221 52.037 0.009 0.000 0.624 16 A CB -0.976 18.021 19.000 -0.005 0.000 0.822 16 A HN 0.238 nan 8.150 nan 0.000 0.444 17 T N -0.115 114.397 114.554 -0.069 0.000 2.595 17 T HA -0.199 4.191 4.350 0.067 0.000 0.264 17 T C 1.971 176.596 174.700 -0.125 0.000 1.058 17 T CA 1.672 63.683 62.100 -0.148 0.000 1.166 17 T CB -0.327 68.317 68.868 -0.373 0.000 0.863 17 T HN 0.599 nan 8.240 nan 0.000 0.415 18 K N 0.305 120.633 120.400 -0.119 0.000 2.059 18 K HA -0.216 4.144 4.320 0.067 0.000 0.212 18 K C 2.675 179.305 176.600 0.051 0.000 1.050 18 K CA 1.747 58.039 56.287 0.008 0.000 0.927 18 K CB -0.706 31.822 32.500 0.045 0.000 0.714 18 K HN 0.417 nan 8.250 nan 0.000 0.447 19 c N 1.480 120.101 118.600 0.036 0.000 2.398 19 c HA -0.150 4.460 4.570 0.067 0.000 0.276 19 c C 2.614 176.747 174.090 0.072 0.000 1.222 19 c CA 1.623 58.010 56.329 0.097 0.000 1.746 19 c CB -0.918 41.650 42.510 0.098 0.000 2.039 19 c HN 0.587 nan 8.230 nan 0.000 0.470 20 Q N 0.078 119.874 119.800 -0.005 0.000 2.170 20 Q HA -0.144 4.236 4.340 0.067 0.000 0.203 20 Q C 2.456 178.383 176.000 -0.121 0.000 0.976 20 Q CA 1.964 57.732 55.803 -0.057 0.000 0.858 20 Q CB -0.192 28.513 28.738 -0.054 0.000 0.907 20 Q HN 0.708 nan 8.270 nan 0.000 0.433 21 S N 0.604 116.215 115.700 -0.147 0.000 2.355 21 S HA -0.130 4.380 4.470 0.067 0.000 0.222 21 S C 1.480 175.755 174.600 -0.542 0.000 1.031 21 S CA 0.850 58.869 58.200 -0.302 0.000 0.993 21 S CB -0.347 62.664 63.200 -0.316 0.000 0.859 21 S HN 0.371 nan 8.310 nan 0.000 0.453 22 F N 3.369 122.936 119.950 -0.638 0.000 2.065 22 F HA -0.171 4.396 4.527 0.067 0.000 0.298 22 F C 2.396 177.997 175.800 -0.332 0.000 1.112 22 F CA 1.813 59.505 58.000 -0.515 0.000 1.212 22 F CB -0.791 38.127 39.000 -0.136 0.000 0.975 22 F HN 0.052 nan 8.300 nan 0.000 0.476 23 R N 0.380 120.640 120.500 -0.400 0.000 2.094 23 R HA -0.208 4.172 4.340 0.067 0.000 0.239 23 R C 1.969 178.063 176.300 -0.343 0.000 1.137 23 R CA 2.273 58.122 56.100 -0.418 0.000 0.943 23 R CB -0.815 29.347 30.300 -0.229 0.000 0.850 23 R HN 0.288 nan 8.270 nan 0.000 0.433 24 D N -0.083 120.140 120.400 -0.295 0.000 2.103 24 D HA -0.174 4.506 4.640 0.067 0.000 0.190 24 D C 1.961 178.048 176.300 -0.354 0.000 0.997 24 D CA 1.808 55.626 54.000 -0.305 0.000 0.833 24 D CB -0.792 39.811 40.800 -0.329 0.000 0.961 24 D HN 0.486 nan 8.370 nan 0.000 0.447 25 H N -0.217 118.596 119.070 -0.429 0.000 2.387 25 H HA -0.030 4.566 4.556 0.067 0.000 0.299 25 H C 2.061 177.277 175.328 -0.186 0.000 1.099 25 H CA 0.985 56.816 56.048 -0.362 0.000 1.315 25 H CB -0.120 29.163 29.762 -0.798 0.000 1.380 25 H HN 0.058 nan 8.280 nan 0.000 0.513 26 M N 0.489 119.989 119.600 -0.166 0.000 2.267 26 M HA -0.143 4.377 4.480 0.067 0.000 0.263 26 M C 1.773 178.010 176.300 -0.105 0.000 1.063 26 M CA 1.355 56.590 55.300 -0.108 0.000 1.090 26 M CB -0.479 31.936 32.600 -0.308 0.000 1.392 26 M HN 0.276 nan 8.290 nan 0.000 0.422 27 K N 0.112 120.429 120.400 -0.138 0.000 2.062 27 K HA -0.045 4.315 4.320 0.067 0.000 0.205 27 K C 1.464 178.014 176.600 -0.084 0.000 1.051 27 K CA 1.428 57.647 56.287 -0.113 0.000 0.941 27 K CB -0.129 32.296 32.500 -0.125 0.000 0.719 27 K HN 0.352 nan 8.250 nan 0.000 0.440 28 S N 0.118 115.773 115.700 -0.075 0.000 2.967 28 S HA 0.077 4.587 4.470 0.067 0.000 0.254 28 S C 0.766 175.346 174.600 -0.033 0.000 1.089 28 S CA -0.153 58.021 58.200 -0.043 0.000 1.183 28 S CB 0.328 63.508 63.200 -0.034 0.000 0.848 28 S HN 0.046 nan 8.310 nan 0.000 0.477 29 V N -0.430 119.432 119.914 -0.086 0.000 3.758 29 V HA 0.348 4.509 4.120 0.067 0.000 0.266 29 V C -0.419 175.569 176.094 -0.178 0.000 1.759 29 V CA -0.112 62.055 62.300 -0.222 0.000 1.151 29 V CB 0.201 31.762 31.823 -0.437 0.000 0.966 29 V HN 0.601 nan 8.190 nan 0.000 0.361 30 I N 3.405 123.916 120.570 -0.099 0.000 2.378 30 I HA 0.347 4.557 4.170 0.067 0.000 0.291 30 I C -1.210 174.880 176.117 -0.046 0.000 0.992 30 I CA -1.789 59.472 61.300 -0.064 0.000 1.154 30 I CB 2.233 40.198 38.000 -0.057 0.000 1.315 30 I HN 0.077 nan 8.210 nan 0.000 0.448 31 P HA -0.258 nan 4.420 nan 0.000 0.238 31 P C 0.786 178.074 177.300 -0.020 0.000 1.168 31 P CA 0.955 64.045 63.100 -0.018 0.000 0.768 31 P CB -0.009 31.687 31.700 -0.006 0.000 0.834 32 S N -0.459 115.224 115.700 -0.029 0.000 3.146 32 S HA -0.232 4.279 4.470 0.067 0.000 0.285 32 S C 0.464 175.052 174.600 -0.021 0.000 1.293 32 S CA 1.881 60.064 58.200 -0.028 0.000 1.137 32 S CB -1.731 61.453 63.200 -0.026 0.000 1.357 32 S HN 0.608 nan 8.310 nan 0.000 0.678 33 D N -1.895 118.495 120.400 -0.016 0.000 2.567 33 D HA 0.433 5.113 4.640 0.067 0.000 0.268 33 D C 0.826 177.123 176.300 -0.006 0.000 1.448 33 D CA 0.252 54.246 54.000 -0.010 0.000 0.811 33 D CB -0.211 40.585 40.800 -0.006 0.000 1.192 33 D HN 0.406 nan 8.370 nan 0.000 0.488 34 G N 0.661 109.456 108.800 -0.010 0.000 2.945 34 G HA2 0.574 4.574 3.960 0.067 0.000 0.156 34 G HA3 0.574 4.574 3.960 0.067 0.000 0.156 34 G C -2.458 172.437 174.900 -0.009 0.000 1.375 34 G CA -1.191 43.906 45.100 -0.005 0.000 1.039 34 G HN 0.048 nan 8.290 nan 0.000 0.586 35 P HA 0.333 nan 4.420 nan 0.000 0.284 35 P C -0.680 176.596 177.300 -0.040 0.000 1.258 35 P CA -0.189 62.904 63.100 -0.011 0.000 0.824 35 P CB 2.042 33.746 31.700 0.008 0.000 1.038 36 S N 0.650 116.323 115.700 -0.045 0.000 2.823 36 S HA 0.789 5.299 4.470 0.067 0.000 0.316 36 S C -0.403 174.140 174.600 -0.094 0.000 1.116 36 S CA -0.768 57.380 58.200 -0.086 0.000 0.911 36 S CB 0.927 64.084 63.200 -0.071 0.000 1.276 36 S HN 0.283 nan 8.310 nan 0.000 0.565 37 V N 0.091 119.925 119.914 -0.133 0.000 2.841 37 V HA 0.850 5.010 4.120 0.067 0.000 0.310 37 V C -0.415 175.648 176.094 -0.052 0.000 1.090 37 V CA -0.581 61.655 62.300 -0.107 0.000 0.930 37 V CB 1.419 33.059 31.823 -0.305 0.000 1.014 37 V HN 1.285 nan 8.190 nan 0.000 0.425 38 A N 2.199 125.037 122.820 0.029 0.000 2.374 38 A HA 0.797 5.157 4.320 0.067 0.000 0.317 38 A C -0.799 176.841 177.584 0.094 0.000 1.094 38 A CA -0.431 51.627 52.037 0.036 0.000 0.765 38 A CB 1.599 20.619 19.000 0.033 0.000 1.268 38 A HN 0.878 nan 8.150 nan 0.000 0.438 39 c N 2.056 120.698 118.600 0.070 0.000 2.293 39 c HA 0.568 5.178 4.570 0.067 0.000 0.323 39 c C 0.024 174.157 174.090 0.071 0.000 1.240 39 c CA -0.645 55.746 56.329 0.103 0.000 1.497 39 c CB -0.110 42.446 42.510 0.078 0.000 2.171 39 c HN 0.573 nan 8.230 nan 0.000 0.465 40 V N 4.439 124.402 119.914 0.082 0.000 2.370 40 V HA 0.364 4.524 4.120 0.067 0.000 0.279 40 V C 0.258 176.375 176.094 0.039 0.000 1.029 40 V CA -0.329 61.996 62.300 0.043 0.000 0.870 40 V CB 1.214 33.053 31.823 0.026 0.000 0.984 40 V HN 0.754 nan 8.190 nan 0.000 0.451 41 K N 5.032 125.443 120.400 0.018 0.000 2.185 41 K HA 0.548 4.908 4.320 0.067 0.000 0.269 41 K C -0.749 175.844 176.600 -0.012 0.000 0.987 41 K CA -0.697 55.593 56.287 0.006 0.000 0.865 41 K CB 0.917 33.415 32.500 -0.003 0.000 1.090 41 K HN 0.505 nan 8.250 nan 0.000 0.450 42 K N 1.330 121.715 120.400 -0.024 0.000 2.466 42 K HA 0.376 4.736 4.320 0.067 0.000 0.260 42 K C 0.042 176.607 176.600 -0.057 0.000 1.011 42 K CA -0.626 55.639 56.287 -0.036 0.000 0.871 42 K CB 1.672 34.152 32.500 -0.034 0.000 1.404 42 K HN 0.594 nan 8.250 nan 0.000 0.450 43 A N 0.178 122.965 122.820 -0.055 0.000 2.169 43 A HA 0.072 4.432 4.320 0.067 0.000 0.212 43 A C 0.362 177.887 177.584 -0.099 0.000 1.153 43 A CA 1.263 53.260 52.037 -0.066 0.000 0.756 43 A CB -0.211 18.763 19.000 -0.044 0.000 0.813 43 A HN 0.681 nan 8.150 nan 0.000 0.471 44 S N -4.079 111.552 115.700 -0.116 0.000 2.627 44 S HA 0.412 4.922 4.470 0.067 0.000 0.268 44 S C 0.162 174.677 174.600 -0.142 0.000 1.130 44 S CA -0.465 57.630 58.200 -0.174 0.000 0.819 44 S CB -0.180 62.978 63.200 -0.070 0.000 1.100 44 S HN 0.047 nan 8.310 nan 0.000 0.465 45 Y N 0.863 121.184 120.300 0.035 0.000 2.165 45 Y HA -0.008 4.581 4.550 0.064 0.000 0.286 45 Y C 2.308 178.218 175.900 0.018 0.000 1.155 45 Y CA 1.734 59.853 58.100 0.033 0.000 1.164 45 Y CB -0.757 37.738 38.460 0.058 0.000 0.978 45 Y HN 0.546 nan 8.280 nan 0.000 0.513 46 L N -0.388 120.930 121.223 0.157 0.000 2.083 46 L HA -0.244 4.136 4.340 0.067 0.000 0.209 46 L C 1.907 178.804 176.870 0.045 0.000 1.083 46 L CA 1.501 56.395 54.840 0.090 0.000 0.752 46 L CB -0.502 41.599 42.059 0.070 0.000 0.899 46 L HN 0.241 nan 8.230 nan 0.000 0.433 47 D N -0.789 119.625 120.400 0.024 0.000 2.183 47 D HA -0.132 4.549 4.640 0.067 0.000 0.203 47 D C 2.266 178.565 176.300 -0.001 0.000 0.969 47 D CA 1.094 55.096 54.000 0.002 0.000 0.842 47 D CB -0.186 40.606 40.800 -0.013 0.000 0.957 47 D HN 0.378 nan 8.370 nan 0.000 0.484 48 c N 0.780 119.386 118.600 0.010 0.000 2.453 48 c HA -0.049 4.561 4.570 0.067 0.000 0.277 48 c C 2.906 176.992 174.090 -0.007 0.000 1.262 48 c CA -0.007 56.322 56.329 0.000 0.000 1.718 48 c CB -0.875 41.652 42.510 0.028 0.000 2.031 48 c HN 0.313 nan 8.230 nan 0.000 0.480 49 I N 0.344 120.927 120.570 0.021 0.000 2.163 49 I HA -0.260 3.950 4.170 0.067 0.000 0.243 49 I C 2.807 178.912 176.117 -0.019 0.000 1.085 49 I CA 1.632 62.932 61.300 -0.000 0.000 1.347 49 I CB -0.555 37.457 38.000 0.020 0.000 1.044 49 I HN 0.343 nan 8.210 nan 0.000 0.408 50 R N 0.498 120.991 120.500 -0.012 0.000 2.096 50 R HA -0.129 4.251 4.340 0.067 0.000 0.235 50 R C 2.424 178.708 176.300 -0.027 0.000 1.127 50 R CA 1.385 57.472 56.100 -0.021 0.000 0.968 50 R CB -0.376 29.916 30.300 -0.014 0.000 0.861 50 R HN 0.395 nan 8.270 nan 0.000 0.440 51 A N 1.086 123.890 122.820 -0.026 0.000 1.898 51 A HA -0.121 4.239 4.320 0.067 0.000 0.216 51 A C 2.093 179.653 177.584 -0.040 0.000 1.181 51 A CA 1.119 53.138 52.037 -0.031 0.000 0.620 51 A CB -0.372 18.610 19.000 -0.030 0.000 0.819 51 A HN 0.176 nan 8.150 nan 0.000 0.442 52 I N -0.349 120.190 120.570 -0.052 0.000 2.315 52 I HA -0.230 3.980 4.170 0.067 0.000 0.248 52 I C 2.892 178.977 176.117 -0.053 0.000 1.117 52 I CA 0.911 62.172 61.300 -0.064 0.000 1.404 52 I CB -0.253 37.694 38.000 -0.088 0.000 1.071 52 I HN 0.355 nan 8.210 nan 0.000 0.419 53 A N 0.690 123.481 122.820 -0.048 0.000 1.930 53 A HA -0.028 4.332 4.320 0.067 0.000 0.217 53 A C 2.308 179.868 177.584 -0.040 0.000 1.175 53 A CA 1.526 53.536 52.037 -0.046 0.000 0.627 53 A CB -0.577 18.394 19.000 -0.048 0.000 0.815 53 A HN 0.402 nan 8.150 nan 0.000 0.443 54 A N -0.794 122.005 122.820 -0.035 0.000 2.259 54 A HA 0.250 4.610 4.320 0.067 0.000 0.208 54 A C 0.873 178.440 177.584 -0.028 0.000 1.201 54 A CA 0.716 52.735 52.037 -0.030 0.000 0.824 54 A CB -0.883 18.102 19.000 -0.026 0.000 0.838 54 A HN 0.862 nan 8.150 nan 0.000 0.485 55 N N -0.335 118.347 118.700 -0.031 0.000 2.727 55 N HA -0.194 4.586 4.740 0.067 0.000 0.249 55 N C 0.230 175.726 175.510 -0.023 0.000 1.048 55 N CA 1.475 54.509 53.050 -0.028 0.000 0.714 55 N CB -1.432 37.041 38.487 -0.023 0.000 0.959 55 N HN 0.706 nan 8.380 nan 0.000 0.544 56 E N -1.581 118.604 120.200 -0.026 0.000 2.526 56 E HA 0.432 4.822 4.350 0.067 0.000 0.208 56 E C 0.251 176.838 176.600 -0.022 0.000 0.997 56 E CA 0.470 56.858 56.400 -0.020 0.000 0.961 56 E CB 0.724 30.412 29.700 -0.020 0.000 1.030 56 E HN 0.495 nan 8.360 nan 0.000 0.483 57 A N 0.277 123.077 122.820 -0.034 0.000 2.568 57 A HA 0.451 4.811 4.320 0.067 0.000 0.291 57 A C -0.986 176.558 177.584 -0.066 0.000 1.159 57 A CA -0.636 51.373 52.037 -0.047 0.000 0.679 57 A CB 1.146 20.106 19.000 -0.066 0.000 1.285 57 A HN -0.039 nan 8.150 nan 0.000 0.428 58 D N -1.080 119.259 120.400 -0.101 0.000 2.318 58 D HA 0.426 5.106 4.640 0.067 0.000 0.294 58 D C 0.344 176.512 176.300 -0.220 0.000 1.091 58 D CA 1.220 55.153 54.000 -0.113 0.000 0.883 58 D CB 1.210 41.980 40.800 -0.050 0.000 1.545 58 D HN 0.883 nan 8.370 nan 0.000 0.513 59 A N 0.773 123.344 122.820 -0.415 0.000 2.572 59 A HA 0.688 5.048 4.320 0.067 0.000 0.295 59 A C -1.463 175.457 177.584 -1.108 0.000 1.072 59 A CA -0.639 50.946 52.037 -0.753 0.000 0.691 59 A CB 2.534 20.928 19.000 -1.010 0.000 1.291 59 A HN -0.029 nan 8.150 nan 0.000 0.404 60 V N 0.334 119.762 119.914 -0.811 0.000 3.167 60 V HA 0.745 4.905 4.120 0.067 0.000 0.293 60 V C -1.119 174.853 176.094 -0.204 0.000 1.379 60 V CA -0.209 61.794 62.300 -0.494 0.000 1.019 60 V CB 2.491 34.202 31.823 -0.187 0.000 1.115 60 V HN 1.138 nan 8.190 nan 0.000 0.442 61 T N 6.434 120.980 114.554 -0.013 0.000 2.794 61 T HA 0.760 5.150 4.350 0.067 0.000 0.280 61 T C -0.597 173.983 174.700 -0.201 0.000 0.987 61 T CA -0.223 61.808 62.100 -0.115 0.000 0.993 61 T CB 0.967 69.755 68.868 -0.135 0.000 0.939 61 T HN 0.577 nan 8.240 nan 0.000 0.449 62 L N 1.834 122.937 121.223 -0.200 0.000 2.309 62 L HA 0.615 4.996 4.340 0.067 0.000 0.261 62 L C -0.353 176.574 176.870 0.095 0.000 1.021 62 L CA -1.376 53.396 54.840 -0.112 0.000 0.823 62 L CB 1.686 43.693 42.059 -0.086 0.000 1.366 62 L HN 0.438 nan 8.230 nan 0.000 0.423 63 D N 0.091 120.543 120.400 0.087 0.000 2.312 63 D HA 0.300 4.980 4.640 0.067 0.000 0.248 63 D C 0.783 177.149 176.300 0.111 0.000 1.086 63 D CA 0.070 54.157 54.000 0.146 0.000 0.948 63 D CB 1.803 42.662 40.800 0.097 0.000 1.162 63 D HN 0.657 nan 8.370 nan 0.000 0.446 64 A N 2.027 124.895 122.820 0.080 0.000 1.882 64 A HA -0.255 4.105 4.320 0.067 0.000 0.220 64 A C 2.078 179.802 177.584 0.233 0.000 1.253 64 A CA 2.891 54.949 52.037 0.035 0.000 0.664 64 A CB -1.480 17.369 19.000 -0.252 0.000 0.838 64 A HN 0.683 nan 8.150 nan 0.000 0.460 65 G N -0.514 108.453 108.800 0.278 0.000 2.631 65 G HA2 -0.285 3.715 3.960 0.067 0.000 0.219 65 G HA3 -0.285 3.715 3.960 0.067 0.000 0.219 65 G C 1.533 176.588 174.900 0.258 0.000 1.214 65 G CA 1.326 46.605 45.100 0.298 0.000 0.785 65 G HN 0.509 nan 8.290 nan 0.000 0.596 66 L N 0.261 121.579 121.223 0.159 0.000 2.275 66 L HA -0.047 4.333 4.340 0.067 0.000 0.215 66 L C 2.947 179.895 176.870 0.130 0.000 1.119 66 L CA 0.057 54.968 54.840 0.118 0.000 0.790 66 L CB -0.309 41.761 42.059 0.018 0.000 0.919 66 L HN 0.111 nan 8.230 nan 0.000 0.443 67 V N -0.900 119.110 119.914 0.159 0.000 2.407 67 V HA -0.321 3.839 4.120 0.067 0.000 0.248 67 V C 2.206 178.432 176.094 0.221 0.000 1.055 67 V CA 1.743 64.141 62.300 0.164 0.000 1.049 67 V CB -0.596 31.339 31.823 0.188 0.000 0.662 67 V HN 0.424 nan 8.190 nan 0.000 0.455 68 Y N 1.448 121.858 120.300 0.183 0.000 2.133 68 Y HA -0.215 4.373 4.550 0.064 0.000 0.287 68 Y C 2.409 178.440 175.900 0.218 0.000 1.134 68 Y CA 1.908 60.130 58.100 0.204 0.000 1.133 68 Y CB -0.515 38.053 38.460 0.180 0.000 0.987 68 Y HN 0.305 nan 8.280 nan 0.000 0.502 69 D N 0.268 120.716 120.400 0.079 0.000 2.116 69 D HA -0.241 4.439 4.640 0.067 0.000 0.193 69 D C 2.282 178.542 176.300 -0.068 0.000 0.998 69 D CA 1.777 55.760 54.000 -0.029 0.000 0.836 69 D CB -0.746 40.099 40.800 0.076 0.000 0.951 69 D HN 0.478 nan 8.370 nan 0.000 0.449 70 A N 0.073 122.894 122.820 0.003 0.000 2.024 70 A HA -0.228 4.132 4.320 0.067 0.000 0.220 70 A C 2.126 179.693 177.584 -0.029 0.000 1.164 70 A CA 1.520 53.553 52.037 -0.008 0.000 0.643 70 A CB -0.951 18.061 19.000 0.019 0.000 0.806 70 A HN 0.472 nan 8.150 nan 0.000 0.451 71 Y N 0.257 120.465 120.300 -0.153 0.000 2.286 71 Y HA 0.217 4.806 4.550 0.065 0.000 0.293 71 Y C 0.669 176.453 175.900 -0.192 0.000 1.124 71 Y CA 0.052 58.057 58.100 -0.158 0.000 1.178 71 Y CB -0.284 38.086 38.460 -0.150 0.000 1.010 71 Y HN 0.156 nan 8.280 nan 0.000 0.536 72 L N 1.806 122.677 121.223 -0.588 0.000 2.499 72 L HA 0.123 4.503 4.340 0.067 0.000 0.281 72 L C 0.914 177.542 176.870 -0.404 0.000 1.234 72 L CA -0.017 54.464 54.840 -0.599 0.000 0.839 72 L CB -0.067 41.774 42.059 -0.363 0.000 1.104 72 L HN 0.310 nan 8.230 nan 0.000 0.500 73 A N 4.211 126.827 122.820 -0.340 0.000 2.466 73 A HA 0.267 4.628 4.320 0.067 0.000 0.238 73 A C -1.220 176.274 177.584 -0.150 0.000 1.074 73 A CA -0.793 51.113 52.037 -0.217 0.000 0.774 73 A CB -0.259 18.639 19.000 -0.170 0.000 1.015 73 A HN 0.728 nan 8.150 nan 0.000 0.498 74 P HA 0.037 nan 4.420 nan 0.000 0.257 74 P C 0.138 177.376 177.300 -0.103 0.000 1.281 74 P CA 0.285 63.324 63.100 -0.101 0.000 0.826 74 P CB 0.026 31.683 31.700 -0.071 0.000 1.237 75 N N 1.152 119.781 118.700 -0.118 0.000 2.124 75 N HA -0.132 4.648 4.740 0.067 0.000 0.188 75 N C 0.568 176.012 175.510 -0.111 0.000 1.045 75 N CA 0.692 53.682 53.050 -0.101 0.000 0.846 75 N CB -0.671 37.761 38.487 -0.091 0.000 1.020 75 N HN -0.045 nan 8.380 nan 0.000 0.432 76 N N -0.244 118.359 118.700 -0.162 0.000 2.758 76 N HA -0.138 4.642 4.740 0.067 0.000 0.248 76 N C -1.476 173.997 175.510 -0.062 0.000 1.076 76 N CA 0.201 53.161 53.050 -0.150 0.000 0.696 76 N CB -1.297 37.110 38.487 -0.132 0.000 0.979 76 N HN 0.191 nan 8.380 nan 0.000 0.550 77 L N 0.160 121.359 121.223 -0.040 0.000 2.350 77 L HA 0.350 4.730 4.340 0.067 0.000 0.275 77 L C 1.004 177.885 176.870 0.018 0.000 1.099 77 L CA -0.497 54.330 54.840 -0.021 0.000 0.808 77 L CB 1.070 43.111 42.059 -0.031 0.000 1.149 77 L HN 0.239 nan 8.230 nan 0.000 0.442 78 K N 2.195 122.588 120.400 -0.011 0.000 2.238 78 K HA 0.713 5.073 4.320 0.067 0.000 0.239 78 K C -2.859 173.691 176.600 -0.084 0.000 0.987 78 K CA -2.193 54.081 56.287 -0.023 0.000 0.857 78 K CB 1.414 33.893 32.500 -0.034 0.000 1.154 78 K HN 0.117 nan 8.250 nan 0.000 0.439 79 P HA 0.006 nan 4.420 nan 0.000 0.280 79 P C 0.075 177.208 177.300 -0.278 0.000 1.244 79 P CA -0.619 62.320 63.100 -0.269 0.000 0.784 79 P CB 1.259 32.607 31.700 -0.587 0.000 0.913 80 V N 0.855 120.646 119.914 -0.206 0.000 3.305 80 V HA 0.309 4.470 4.120 0.067 0.000 0.247 80 V C 0.191 176.194 176.094 -0.151 0.000 1.426 80 V CA 0.371 62.567 62.300 -0.172 0.000 1.162 80 V CB 0.294 32.066 31.823 -0.084 0.000 0.961 80 V HN 0.176 nan 8.190 nan 0.000 0.449 81 V N 1.035 120.916 119.914 -0.055 0.000 2.841 81 V HA 0.936 5.096 4.120 0.067 0.000 0.310 81 V C -0.247 175.938 176.094 0.152 0.000 1.090 81 V CA -0.010 62.326 62.300 0.060 0.000 0.930 81 V CB 1.583 33.511 31.823 0.176 0.000 1.014 81 V HN 0.720 nan 8.190 nan 0.000 0.425 82 A N 2.732 125.720 122.820 0.280 0.000 2.374 82 A HA 0.814 5.174 4.320 0.067 0.000 0.317 82 A C -0.610 177.255 177.584 0.467 0.000 1.094 82 A CA -0.630 51.629 52.037 0.370 0.000 0.765 82 A CB 1.322 20.579 19.000 0.429 0.000 1.268 82 A HN 0.810 nan 8.150 nan 0.000 0.438 83 E N 0.905 121.344 120.200 0.397 0.000 2.200 83 E HA 0.489 4.880 4.350 0.067 0.000 0.283 83 E C -1.117 175.464 176.600 -0.033 0.000 1.015 83 E CA -0.207 56.294 56.400 0.168 0.000 0.819 83 E CB 0.875 30.712 29.700 0.229 0.000 1.081 83 E HN 0.517 nan 8.360 nan 0.000 0.397 84 F N 1.113 120.866 119.950 -0.328 0.000 2.497 84 F HA 0.452 5.019 4.527 0.066 0.000 0.331 84 F C -0.246 175.108 175.800 -0.743 0.000 1.060 84 F CA -0.698 57.116 58.000 -0.310 0.000 0.989 84 F CB 0.494 39.418 39.000 -0.125 0.000 1.245 84 F HN 0.402 nan 8.300 nan 0.000 0.486 85 Y N 0.496 120.861 120.300 0.107 0.000 2.638 85 Y HA 0.316 4.906 4.550 0.068 0.000 0.275 85 Y C 2.195 177.960 175.900 -0.226 0.000 1.122 85 Y CA 0.268 58.329 58.100 -0.065 0.000 1.266 85 Y CB -0.577 37.857 38.460 -0.043 0.000 1.317 85 Y HN 0.800 nan 8.280 nan 0.000 0.501 86 G N 0.767 109.581 108.800 0.022 0.000 2.771 86 G HA2 0.104 4.104 3.960 0.067 0.000 0.214 86 G HA3 0.104 4.104 3.960 0.067 0.000 0.214 86 G C 0.002 174.680 174.900 -0.370 0.000 1.331 86 G CA 1.419 46.445 45.100 -0.123 0.000 0.812 86 G HN 0.401 nan 8.290 nan 0.000 0.628 87 S N -3.236 112.381 115.700 -0.137 0.000 2.714 87 S HA 0.286 4.796 4.470 0.067 0.000 0.284 87 S C 0.101 174.745 174.600 0.073 0.000 1.019 87 S CA -0.031 58.144 58.200 -0.042 0.000 0.856 87 S CB 1.338 64.493 63.200 -0.076 0.000 1.075 87 S HN 0.278 nan 8.310 nan 0.000 0.455 88 K N 1.203 121.724 120.400 0.202 0.000 2.169 88 K HA -0.281 4.079 4.320 0.067 0.000 0.213 88 K C 1.850 178.410 176.600 -0.066 0.000 1.050 88 K CA 2.562 58.891 56.287 0.070 0.000 0.935 88 K CB -0.387 32.182 32.500 0.115 0.000 0.722 88 K HN 0.695 nan 8.250 nan 0.000 0.468 89 E N 0.944 121.125 120.200 -0.032 0.000 1.996 89 E HA -0.147 4.243 4.350 0.067 0.000 0.197 89 E C 0.369 176.916 176.600 -0.089 0.000 1.002 89 E CA 1.229 57.600 56.400 -0.048 0.000 0.840 89 E CB -0.846 28.838 29.700 -0.026 0.000 0.786 89 E HN 0.261 nan 8.360 nan 0.000 0.469 90 D N 2.255 122.606 120.400 -0.082 0.000 2.443 90 D HA 0.256 4.936 4.640 0.067 0.000 0.221 90 D C -2.651 173.576 176.300 -0.121 0.000 1.097 90 D CA -2.570 51.374 54.000 -0.093 0.000 0.865 90 D CB 1.225 41.991 40.800 -0.056 0.000 1.034 90 D HN -0.180 nan 8.370 nan 0.000 0.511 91 P HA 0.246 nan 4.420 nan 0.000 0.292 91 P C -1.055 176.199 177.300 -0.076 0.000 1.326 91 P CA -0.588 62.335 63.100 -0.294 0.000 0.787 91 P CB 0.934 32.103 31.700 -0.884 0.000 0.903 92 Q N 1.398 121.248 119.800 0.083 0.000 2.423 92 Q HA 0.186 4.566 4.340 0.067 0.000 0.235 92 Q C 1.258 177.386 176.000 0.213 0.000 1.100 92 Q CA 0.298 56.186 55.803 0.141 0.000 0.908 92 Q CB 0.191 29.030 28.738 0.169 0.000 1.312 92 Q HN 0.369 nan 8.270 nan 0.000 0.497 93 T N 1.694 116.282 114.554 0.057 0.000 3.037 93 T HA 0.265 4.656 4.350 0.067 0.000 0.252 93 T C -0.079 174.354 174.700 -0.445 0.000 1.073 93 T CA 0.321 62.353 62.100 -0.112 0.000 1.091 93 T CB 0.266 68.949 68.868 -0.307 0.000 0.935 93 T HN 0.296 nan 8.240 nan 0.000 0.488 94 F N 1.680 121.558 119.950 -0.120 0.000 2.546 94 F HA 0.615 5.181 4.527 0.066 0.000 0.320 94 F C -0.573 175.022 175.800 -0.343 0.000 1.076 94 F CA -1.668 56.119 58.000 -0.355 0.000 0.928 94 F CB 1.530 40.170 39.000 -0.600 0.000 1.189 94 F HN 0.169 nan 8.300 nan 0.000 0.465 95 Y N -0.185 119.957 120.300 -0.264 0.000 2.549 95 Y HA 0.782 5.370 4.550 0.065 0.000 0.339 95 Y C -2.038 173.606 175.900 -0.427 0.000 1.053 95 Y CA -2.339 55.633 58.100 -0.214 0.000 1.105 95 Y CB 0.778 39.218 38.460 -0.033 0.000 1.258 95 Y HN 0.459 nan 8.280 nan 0.000 0.478 96 Y N 1.338 121.655 120.300 0.027 0.000 2.393 96 Y HA 0.742 5.332 4.550 0.067 0.000 0.341 96 Y C 0.052 176.081 175.900 0.216 0.000 0.988 96 Y CA -1.329 56.719 58.100 -0.087 0.000 1.078 96 Y CB 1.841 40.130 38.460 -0.285 0.000 1.203 96 Y HN 0.960 nan 8.280 nan 0.000 0.453 97 A N 2.961 125.958 122.820 0.295 0.000 2.328 97 A HA 0.750 5.110 4.320 0.067 0.000 0.284 97 A C -0.363 177.425 177.584 0.340 0.000 1.160 97 A CA -0.403 51.845 52.037 0.351 0.000 0.818 97 A CB 0.102 19.283 19.000 0.301 0.000 1.087 97 A HN 0.867 nan 8.150 nan 0.000 0.504 98 V N -1.126 118.985 119.914 0.330 0.000 3.130 98 V HA 0.953 5.113 4.120 0.067 0.000 0.310 98 V C -0.162 176.112 176.094 0.300 0.000 1.158 98 V CA -0.499 61.986 62.300 0.308 0.000 1.029 98 V CB 1.573 33.553 31.823 0.261 0.000 1.057 98 V HN 1.717 nan 8.190 nan 0.000 0.436 99 A N 1.977 124.945 122.820 0.246 0.000 2.273 99 A HA 0.839 5.199 4.320 0.067 0.000 0.315 99 A C -0.639 176.961 177.584 0.025 0.000 1.256 99 A CA -0.603 51.521 52.037 0.145 0.000 0.851 99 A CB 1.082 20.213 19.000 0.218 0.000 1.172 99 A HN 1.330 nan 8.150 nan 0.000 0.508 100 V N 3.566 123.444 119.914 -0.059 0.000 2.435 100 V HA 0.668 4.828 4.120 0.067 0.000 0.290 100 V C 0.062 176.114 176.094 -0.071 0.000 1.030 100 V CA -0.319 61.955 62.300 -0.043 0.000 0.881 100 V CB 1.309 33.108 31.823 -0.039 0.000 0.983 100 V HN 1.069 nan 8.190 nan 0.000 0.445 101 V N 1.725 121.645 119.914 0.010 0.000 3.159 101 V HA 0.640 4.800 4.120 0.067 0.000 0.308 101 V C -0.645 175.581 176.094 0.221 0.000 1.190 101 V CA -1.405 60.935 62.300 0.067 0.000 1.037 101 V CB 2.025 33.825 31.823 -0.038 0.000 1.060 101 V HN 0.698 nan 8.190 nan 0.000 0.437 102 K N 1.576 122.117 120.400 0.234 0.000 2.339 102 K HA 0.288 4.648 4.320 0.067 0.000 0.286 102 K C 0.017 176.650 176.600 0.055 0.000 1.050 102 K CA -0.215 56.178 56.287 0.177 0.000 0.956 102 K CB 0.765 33.311 32.500 0.078 0.000 0.990 102 K HN 0.767 nan 8.250 nan 0.000 0.475 103 K N 2.936 123.318 120.400 -0.031 0.000 2.472 103 K HA -0.134 4.226 4.320 0.067 0.000 0.280 103 K C -0.786 175.794 176.600 -0.033 0.000 1.028 103 K CA 0.694 56.959 56.287 -0.037 0.000 1.045 103 K CB 0.261 32.717 32.500 -0.073 0.000 0.902 103 K HN 0.603 nan 8.250 nan 0.000 0.478 104 D N 1.662 122.060 120.400 -0.004 0.000 3.129 104 D HA -0.122 4.558 4.640 0.067 0.000 0.212 104 D C 0.257 176.590 176.300 0.055 0.000 1.080 104 D CA 1.406 55.413 54.000 0.011 0.000 0.914 104 D CB -1.510 39.283 40.800 -0.013 0.000 1.083 104 D HN 0.588 nan 8.370 nan 0.000 0.439 105 S N -0.887 114.879 115.700 0.109 0.000 2.503 105 S HA 0.354 4.864 4.470 0.067 0.000 0.217 105 S C 1.640 176.449 174.600 0.349 0.000 0.999 105 S CA 0.456 58.806 58.200 0.250 0.000 0.914 105 S CB 0.626 64.103 63.200 0.461 0.000 0.782 105 S HN 1.092 nan 8.310 nan 0.000 0.520 106 G N 2.114 111.044 108.800 0.216 0.000 2.370 106 G HA2 -0.163 3.837 3.960 0.067 0.000 0.293 106 G HA3 -0.163 3.837 3.960 0.067 0.000 0.293 106 G C -0.288 174.811 174.900 0.333 0.000 0.992 106 G CA 0.453 45.668 45.100 0.192 0.000 1.247 106 G HN 1.265 nan 8.290 nan 0.000 0.505 107 F N -2.434 117.526 119.950 0.017 0.000 2.725 107 F HA 0.752 5.318 4.527 0.066 0.000 0.309 107 F C -0.833 174.991 175.800 0.041 0.000 1.132 107 F CA -1.624 56.391 58.000 0.026 0.000 0.957 107 F CB 0.936 39.949 39.000 0.022 0.000 1.286 107 F HN 0.176 nan 8.300 nan 0.000 0.440 108 Q N 2.343 122.179 119.800 0.061 0.000 2.359 108 Q HA 0.379 4.759 4.340 0.067 0.000 0.275 108 Q C 0.742 176.803 176.000 0.101 0.000 1.082 108 Q CA -1.078 54.712 55.803 -0.021 0.000 0.849 108 Q CB 2.002 30.752 28.738 0.019 0.000 1.377 108 Q HN 1.057 nan 8.270 nan 0.000 0.452 109 M N 2.296 121.943 119.600 0.078 0.000 2.190 109 M HA -0.348 4.172 4.480 0.067 0.000 0.252 109 M C 1.133 177.561 176.300 0.214 0.000 1.076 109 M CA 2.755 58.153 55.300 0.164 0.000 1.079 109 M CB -0.575 32.099 32.600 0.123 0.000 1.303 109 M HN 0.760 nan 8.290 nan 0.000 0.412 110 N N -0.877 117.918 118.700 0.159 0.000 2.381 110 N HA -0.167 4.613 4.740 0.067 0.000 0.182 110 N C 1.270 176.887 175.510 0.180 0.000 1.025 110 N CA 1.615 54.760 53.050 0.157 0.000 0.888 110 N CB -0.757 37.793 38.487 0.105 0.000 0.965 110 N HN 0.664 nan 8.380 nan 0.000 0.438 111 Q N -0.133 119.781 119.800 0.190 0.000 2.425 111 Q HA 0.280 4.660 4.340 0.067 0.000 0.204 111 Q C 1.549 177.643 176.000 0.156 0.000 0.933 111 Q CA -0.116 55.784 55.803 0.162 0.000 0.939 111 Q CB 0.040 28.886 28.738 0.180 0.000 1.044 111 Q HN 0.318 nan 8.270 nan 0.000 0.513 112 L N 1.088 122.476 121.223 0.276 0.000 2.369 112 L HA -0.214 4.166 4.340 0.067 0.000 0.220 112 L C 1.360 178.126 176.870 -0.173 0.000 1.119 112 L CA 0.686 55.699 54.840 0.289 0.000 0.780 112 L CB -0.442 41.960 42.059 0.571 0.000 0.906 112 L HN 0.224 nan 8.230 nan 0.000 0.442 113 R N -0.061 120.128 120.500 -0.518 0.000 2.756 113 R HA 0.122 4.502 4.340 0.067 0.000 0.264 113 R C 1.356 177.337 176.300 -0.532 0.000 1.026 113 R CA 1.014 56.423 56.100 -1.151 0.000 1.121 113 R CB 0.312 30.233 30.300 -0.631 0.000 0.999 113 R HN 0.208 nan 8.270 nan 0.000 0.449 114 G N 2.001 110.514 108.800 -0.478 0.000 2.412 114 G HA2 -0.313 3.687 3.960 0.067 0.000 0.252 114 G HA3 -0.313 3.687 3.960 0.067 0.000 0.252 114 G C -0.014 174.831 174.900 -0.093 0.000 1.038 114 G CA 0.690 45.671 45.100 -0.199 0.000 0.628 114 G HN 0.563 nan 8.290 nan 0.000 0.531 115 K N 0.663 121.021 120.400 -0.069 0.000 2.181 115 K HA 0.393 4.753 4.320 0.067 0.000 0.239 115 K C 0.650 177.267 176.600 0.028 0.000 1.073 115 K CA 0.267 56.516 56.287 -0.063 0.000 0.839 115 K CB 0.145 32.596 32.500 -0.083 0.000 1.116 115 K HN 0.433 nan 8.250 nan 0.000 0.518 116 K N 0.931 121.262 120.400 -0.115 0.000 2.323 116 K HA 0.249 4.609 4.320 0.067 0.000 0.259 116 K C -0.513 175.876 176.600 -0.353 0.000 0.947 116 K CA -0.451 55.739 56.287 -0.163 0.000 0.819 116 K CB 1.649 34.075 32.500 -0.123 0.000 1.109 116 K HN 0.657 nan 8.250 nan 0.000 0.429 117 S N 0.475 115.844 115.700 -0.553 0.000 2.593 117 S HA 0.505 5.015 4.470 0.067 0.000 0.297 117 S C -0.298 173.965 174.600 -0.561 0.000 1.112 117 S CA -0.815 56.951 58.200 -0.723 0.000 1.043 117 S CB 1.061 63.506 63.200 -1.257 0.000 1.054 117 S HN 0.591 nan 8.310 nan 0.000 0.516 118 c N 3.641 121.886 118.600 -0.592 0.000 2.316 118 c HA 0.560 5.170 4.570 0.067 0.000 0.324 118 c C -0.348 173.538 174.090 -0.339 0.000 1.226 118 c CA -0.677 55.407 56.329 -0.408 0.000 1.450 118 c CB -0.986 41.312 42.510 -0.353 0.000 2.123 118 c HN 0.850 nan 8.230 nan 0.000 0.454 119 H N 1.547 120.688 119.070 0.117 0.000 2.457 119 H HA 0.234 4.834 4.556 0.073 0.000 0.335 119 H C 1.321 176.675 175.328 0.044 0.000 1.115 119 H CA 0.021 56.191 56.048 0.203 0.000 1.219 119 H CB 1.695 31.661 29.762 0.340 0.000 1.471 119 H HN 0.719 nan 8.280 nan 0.000 0.491 120 T N 0.407 115.015 114.554 0.090 0.000 2.803 120 T HA 0.033 4.423 4.350 0.067 0.000 0.269 120 T C 0.956 175.494 174.700 -0.270 0.000 1.052 120 T CA 0.813 62.783 62.100 -0.217 0.000 1.136 120 T CB 0.027 68.581 68.868 -0.523 0.000 0.864 120 T HN 0.826 nan 8.240 nan 0.000 0.467 121 G N 0.253 109.000 108.800 -0.089 0.000 2.341 121 G HA2 0.373 4.373 3.960 0.067 0.000 0.300 121 G HA3 0.373 4.373 3.960 0.067 0.000 0.300 121 G C -1.197 173.614 174.900 -0.148 0.000 1.706 121 G CA -0.736 44.294 45.100 -0.117 0.000 0.916 121 G HN 0.586 nan 8.290 nan 0.000 0.716 122 L N 2.157 123.182 121.223 -0.330 0.000 2.490 122 L HA 0.456 4.836 4.340 0.067 0.000 0.274 122 L C 1.523 178.136 176.870 -0.427 0.000 1.201 122 L CA 2.120 56.492 54.840 -0.779 0.000 0.869 122 L CB 0.748 42.252 42.059 -0.925 0.000 1.123 122 L HN 2.251 nan 8.230 nan 0.000 0.484 123 G N 3.381 111.950 108.800 -0.385 0.000 2.234 123 G HA2 -0.243 3.757 3.960 0.067 0.000 0.235 123 G HA3 -0.243 3.757 3.960 0.067 0.000 0.235 123 G C 0.520 175.463 174.900 0.073 0.000 0.997 123 G CA 0.113 45.182 45.100 -0.050 0.000 0.623 123 G HN 0.637 nan 8.290 nan 0.000 0.514 124 R N 0.932 121.469 120.500 0.062 0.000 2.615 124 R HA 0.588 4.968 4.340 0.067 0.000 0.270 124 R C 1.475 177.880 176.300 0.175 0.000 1.081 124 R CA 0.160 56.312 56.100 0.087 0.000 1.154 124 R CB 0.734 31.025 30.300 -0.015 0.000 1.063 124 R HN 0.221 nan 8.270 nan 0.000 0.519 125 S N 1.468 117.277 115.700 0.182 0.000 2.406 125 S HA -0.205 4.305 4.470 0.067 0.000 0.211 125 S C 1.985 176.732 174.600 0.245 0.000 1.045 125 S CA 1.360 59.706 58.200 0.243 0.000 1.058 125 S CB -0.431 62.962 63.200 0.323 0.000 1.044 125 S HN 0.775 nan 8.310 nan 0.000 0.413 126 A N 1.415 124.413 122.820 0.296 0.000 1.908 126 A HA 0.029 4.389 4.320 0.067 0.000 0.218 126 A C 2.319 180.063 177.584 0.266 0.000 1.181 126 A CA 1.895 54.120 52.037 0.313 0.000 0.627 126 A CB -1.512 17.722 19.000 0.391 0.000 0.818 126 A HN 0.569 nan 8.150 nan 0.000 0.445 127 G N -2.879 106.048 108.800 0.212 0.000 2.471 127 G HA2 -0.086 3.914 3.960 0.067 0.000 0.219 127 G HA3 -0.086 3.914 3.960 0.067 0.000 0.219 127 G C 1.235 176.353 174.900 0.364 0.000 1.125 127 G CA 1.078 46.333 45.100 0.259 0.000 0.775 127 G HN 0.692 nan 8.290 nan 0.000 0.548 128 W N -0.531 120.764 121.300 -0.008 0.000 5.240 128 W HA 0.052 4.740 4.660 0.046 0.000 0.175 128 W C 1.474 177.918 176.519 -0.124 0.000 1.922 128 W CA 0.209 57.480 57.345 -0.124 0.000 2.107 128 W CB -0.519 28.862 29.460 -0.131 0.000 0.882 128 W HN 0.032 nan 8.180 nan 0.000 1.029 129 N N 1.921 120.705 118.700 0.140 0.000 2.060 129 N HA -0.232 4.548 4.740 0.067 0.000 0.195 129 N C 1.622 177.050 175.510 -0.138 0.000 1.028 129 N CA 2.805 55.849 53.050 -0.008 0.000 0.861 129 N CB -0.754 37.797 38.487 0.107 0.000 1.029 129 N HN 0.288 nan 8.380 nan 0.000 0.428 130 I N 1.313 121.848 120.570 -0.059 0.000 2.193 130 I HA -0.138 4.072 4.170 0.067 0.000 0.240 130 I C -0.676 175.327 176.117 -0.190 0.000 1.084 130 I CA 0.910 62.162 61.300 -0.081 0.000 1.365 130 I CB -1.135 36.905 38.000 0.066 0.000 1.064 130 I HN 0.139 nan 8.210 nan 0.000 0.410 131 P HA -0.132 nan 4.420 nan 0.000 0.215 131 P C 1.858 178.857 177.300 -0.502 0.000 1.157 131 P CA 1.552 64.354 63.100 -0.497 0.000 0.859 131 P CB -0.076 30.942 31.700 -1.136 0.000 0.786 132 I N 0.176 120.360 120.570 -0.644 0.000 2.361 132 I HA -0.119 4.091 4.170 0.067 0.000 0.251 132 I C 2.658 178.524 176.117 -0.419 0.000 1.133 132 I CA 1.708 62.601 61.300 -0.678 0.000 1.413 132 I CB -2.233 35.079 38.000 -1.146 0.000 1.073 132 I HN 0.021 nan 8.210 nan 0.000 0.424 133 G N 1.145 109.740 108.800 -0.342 0.000 2.421 133 G HA2 -0.189 3.811 3.960 0.067 0.000 0.216 133 G HA3 -0.189 3.811 3.960 0.067 0.000 0.216 133 G C 1.819 176.603 174.900 -0.193 0.000 1.171 133 G CA 0.365 45.327 45.100 -0.230 0.000 0.775 133 G HN 0.336 nan 8.290 nan 0.000 0.543 134 L N -0.112 120.988 121.223 -0.205 0.000 2.201 134 L HA 0.128 4.508 4.340 0.067 0.000 0.212 134 L C 2.311 179.091 176.870 -0.150 0.000 1.105 134 L CA 0.398 55.142 54.840 -0.159 0.000 0.775 134 L CB -0.143 41.845 42.059 -0.118 0.000 0.913 134 L HN 0.164 nan 8.230 nan 0.000 0.440 135 L N -2.109 118.981 121.223 -0.221 0.000 2.611 135 L HA -0.049 4.331 4.340 0.067 0.000 0.229 135 L C 2.025 178.662 176.870 -0.387 0.000 1.137 135 L CA -0.103 54.547 54.840 -0.317 0.000 0.901 135 L CB -0.470 41.312 42.059 -0.462 0.000 1.098 135 L HN 0.155 nan 8.230 nan 0.000 0.456 136 Y N 0.808 120.890 120.300 -0.364 0.000 2.069 136 Y HA -0.411 4.170 4.550 0.051 0.000 0.278 136 Y C 2.567 178.297 175.900 -0.283 0.000 1.175 136 Y CA 2.262 60.165 58.100 -0.327 0.000 1.134 136 Y CB -0.187 38.120 38.460 -0.255 0.000 0.965 136 Y HN 0.213 nan 8.280 nan 0.000 0.498 137 c N 0.364 118.962 118.600 -0.004 0.000 2.456 137 c HA -0.081 4.529 4.570 0.067 0.000 0.279 137 c C 1.924 175.924 174.090 -0.149 0.000 1.427 137 c CA 0.804 57.109 56.329 -0.040 0.000 1.778 137 c CB -1.027 41.496 42.510 0.022 0.000 1.842 137 c HN 0.572 nan 8.230 nan 0.000 0.531 138 D N 0.695 120.955 120.400 -0.234 0.000 2.323 138 D HA 0.094 4.774 4.640 0.067 0.000 0.209 138 D C 0.903 176.997 176.300 -0.344 0.000 0.973 138 D CA 0.325 54.198 54.000 -0.212 0.000 0.874 138 D CB -0.149 40.537 40.800 -0.190 0.000 0.930 138 D HN 0.432 nan 8.370 nan 0.000 0.521 139 L N 1.884 122.760 121.223 -0.578 0.000 2.476 139 L HA 0.154 4.534 4.340 0.067 0.000 0.264 139 L C -1.842 174.857 176.870 -0.285 0.000 1.224 139 L CA -1.261 53.241 54.840 -0.563 0.000 0.821 139 L CB 0.117 41.754 42.059 -0.702 0.000 1.101 139 L HN -0.086 nan 8.230 nan 0.000 0.488 140 P HA 0.158 nan 4.420 nan 0.000 0.284 140 P C -1.430 175.792 177.300 -0.130 0.000 1.258 140 P CA -0.670 62.366 63.100 -0.106 0.000 0.824 140 P CB 0.886 32.561 31.700 -0.041 0.000 1.038 141 E N 2.641 122.791 120.200 -0.083 0.000 2.331 141 E HA 0.274 4.664 4.350 0.067 0.000 0.272 141 E C -1.725 174.848 176.600 -0.045 0.000 1.036 141 E CA -1.639 54.721 56.400 -0.067 0.000 0.864 141 E CB -0.248 29.429 29.700 -0.038 0.000 1.035 141 E HN 0.428 nan 8.360 nan 0.000 0.408 142 P HA 0.232 nan 4.420 nan 0.000 0.297 142 P C -0.167 177.089 177.300 -0.073 0.000 1.342 142 P CA -0.533 62.544 63.100 -0.039 0.000 0.801 142 P CB 0.761 32.456 31.700 -0.009 0.000 0.920 143 R N 2.764 123.193 120.500 -0.119 0.000 2.487 143 R HA -0.034 4.346 4.340 0.067 0.000 0.211 143 R C 0.394 176.627 176.300 -0.112 0.000 1.354 143 R CA 0.557 56.525 56.100 -0.220 0.000 1.276 143 R CB -0.774 29.259 30.300 -0.444 0.000 0.935 143 R HN 0.576 nan 8.270 nan 0.000 0.483 144 K N -1.286 119.084 120.400 -0.050 0.000 2.572 144 K HA 0.382 4.742 4.320 0.067 0.000 0.263 144 K C -3.167 173.438 176.600 0.008 0.000 0.932 144 K CA -1.910 54.373 56.287 -0.007 0.000 0.838 144 K CB 1.077 33.600 32.500 0.039 0.000 1.366 144 K HN -0.296 nan 8.250 nan 0.000 0.425 145 P HA -0.069 nan 4.420 nan 0.000 0.265 145 P C 0.411 177.668 177.300 -0.071 0.000 1.187 145 P CA -0.555 62.556 63.100 0.018 0.000 0.766 145 P CB 0.435 32.193 31.700 0.095 0.000 0.820 146 L N 3.622 124.829 121.223 -0.027 0.000 1.994 146 L HA -0.181 4.199 4.340 0.067 0.000 0.208 146 L C 1.979 178.790 176.870 -0.100 0.000 1.071 146 L CA 1.894 56.707 54.840 -0.045 0.000 0.745 146 L CB -1.104 40.995 42.059 0.068 0.000 0.892 146 L HN 0.435 nan 8.230 nan 0.000 0.431 147 E N -0.512 119.635 120.200 -0.088 0.000 2.197 147 E HA -0.359 4.031 4.350 0.067 0.000 0.205 147 E C 2.181 178.416 176.600 -0.608 0.000 1.029 147 E CA 1.988 58.262 56.400 -0.209 0.000 0.828 147 E CB -0.158 29.399 29.700 -0.238 0.000 0.737 147 E HN 0.476 nan 8.360 nan 0.000 0.464 148 K N -0.132 119.720 120.400 -0.914 0.000 2.167 148 K HA -0.045 4.315 4.320 0.067 0.000 0.203 148 K C 2.003 178.449 176.600 -0.257 0.000 1.052 148 K CA 0.849 56.694 56.287 -0.736 0.000 0.956 148 K CB 0.018 32.226 32.500 -0.488 0.000 0.735 148 K HN 0.083 nan 8.250 nan 0.000 0.451 149 A N 0.589 123.279 122.820 -0.217 0.000 1.930 149 A HA -0.084 4.276 4.320 0.067 0.000 0.217 149 A C 2.155 179.660 177.584 -0.131 0.000 1.175 149 A CA 1.365 53.296 52.037 -0.176 0.000 0.627 149 A CB -0.535 18.306 19.000 -0.264 0.000 0.815 149 A HN 0.143 nan 8.150 nan 0.000 0.443 150 V N 0.034 119.884 119.914 -0.106 0.000 2.295 150 V HA -0.274 3.886 4.120 0.067 0.000 0.246 150 V C 3.065 179.270 176.094 0.185 0.000 1.049 150 V CA 1.911 64.222 62.300 0.019 0.000 1.024 150 V CB -1.405 30.503 31.823 0.141 0.000 0.648 150 V HN 0.628 nan 8.190 nan 0.000 0.447 151 A N 0.587 123.493 122.820 0.144 0.000 1.869 151 A HA -0.371 3.989 4.320 0.067 0.000 0.218 151 A C 2.031 179.710 177.584 0.158 0.000 1.203 151 A CA 2.810 54.957 52.037 0.184 0.000 0.638 151 A CB -1.106 17.972 19.000 0.129 0.000 0.831 151 A HN 0.709 nan 8.150 nan 0.000 0.450 152 N N -1.542 117.210 118.700 0.087 0.000 2.013 152 N HA -0.182 4.598 4.740 0.067 0.000 0.195 152 N C 1.576 177.124 175.510 0.064 0.000 1.051 152 N CA 1.534 54.624 53.050 0.067 0.000 0.851 152 N CB -0.370 38.137 38.487 0.034 0.000 1.044 152 N HN 0.435 nan 8.380 nan 0.000 0.422 153 F N 1.227 121.086 119.950 -0.152 0.000 2.048 153 F HA -0.189 4.380 4.527 0.069 0.000 0.296 153 F C 0.252 175.912 175.800 -0.234 0.000 1.109 153 F CA 1.378 59.201 58.000 -0.294 0.000 1.214 153 F CB -0.425 38.237 39.000 -0.562 0.000 0.963 153 F HN -0.127 nan 8.300 nan 0.000 0.491 154 F N 0.251 120.250 119.950 0.082 0.000 2.394 154 F HA 0.238 4.804 4.527 0.064 0.000 0.340 154 F C 0.986 176.789 175.800 0.005 0.000 1.105 154 F CA -1.105 56.895 58.000 -0.001 0.000 1.124 154 F CB 0.620 39.713 39.000 0.154 0.000 1.145 154 F HN -0.122 nan 8.300 nan 0.000 0.505 155 S N 2.037 117.835 115.700 0.163 0.000 4.175 155 S HA 0.500 5.010 4.470 0.067 0.000 0.193 155 S C 0.395 175.055 174.600 0.099 0.000 1.373 155 S CA -0.056 58.196 58.200 0.085 0.000 0.908 155 S CB -1.076 62.136 63.200 0.020 0.000 1.547 155 S HN 1.385 nan 8.310 nan 0.000 0.440 156 G N 1.077 109.968 108.800 0.152 0.000 2.721 156 G HA2 0.149 4.149 3.960 0.067 0.000 0.686 156 G HA3 0.149 4.149 3.960 0.067 0.000 0.686 156 G C -0.483 174.485 174.900 0.112 0.000 1.236 156 G CA -0.495 44.684 45.100 0.132 0.000 0.786 156 G HN 1.173 nan 8.290 nan 0.000 0.616 157 S N -1.092 114.683 115.700 0.125 0.000 2.661 157 S HA 0.672 5.182 4.470 0.067 0.000 0.268 157 S C -0.778 173.893 174.600 0.119 0.000 1.162 157 S CA -0.046 58.196 58.200 0.070 0.000 0.817 157 S CB 1.796 65.069 63.200 0.123 0.000 1.141 157 S HN 2.111 nan 8.310 nan 0.000 0.477 158 c N 2.456 121.112 118.600 0.094 0.000 2.409 158 c HA 0.806 5.416 4.570 0.067 0.000 0.297 158 c C 0.184 174.406 174.090 0.220 0.000 1.083 158 c CA -0.286 56.135 56.329 0.153 0.000 1.515 158 c CB -1.594 41.006 42.510 0.150 0.000 1.869 158 c HN 0.857 nan 8.230 nan 0.000 0.413 159 A N 7.676 130.646 122.820 0.251 0.000 2.736 159 A HA 0.621 4.981 4.320 0.067 0.000 0.335 159 A C -2.542 175.092 177.584 0.083 0.000 1.446 159 A CA -1.200 50.967 52.037 0.215 0.000 1.028 159 A CB -0.122 18.967 19.000 0.149 0.000 1.154 159 A HN 0.726 nan 8.150 nan 0.000 0.507 160 P HA 0.138 nan 4.420 nan 0.000 0.264 160 P C 0.507 177.837 177.300 0.050 0.000 1.179 160 P CA 0.389 63.573 63.100 0.141 0.000 0.763 160 P CB 0.188 32.028 31.700 0.234 0.000 0.806 161 c N 0.638 119.276 118.600 0.063 0.000 4.784 161 c HA -0.149 4.461 4.570 0.067 0.000 0.261 161 c C 1.285 175.349 174.090 -0.043 0.000 1.492 161 c CA 0.374 56.708 56.329 0.009 0.000 1.622 161 c CB -2.683 39.832 42.510 0.007 0.000 1.855 161 c HN 0.800 nan 8.230 nan 0.000 0.662 162 A N 0.472 123.259 122.820 -0.054 0.000 2.327 162 A HA 0.486 4.846 4.320 0.067 0.000 0.255 162 A C 0.196 177.808 177.584 0.047 0.000 1.099 162 A CA 0.901 52.915 52.037 -0.039 0.000 0.801 162 A CB 0.152 19.135 19.000 -0.029 0.000 1.062 162 A HN 0.577 nan 8.150 nan 0.000 0.496 163 D N 0.170 120.640 120.400 0.117 0.000 2.500 163 D HA 0.400 5.080 4.640 0.067 0.000 0.219 163 D C 1.144 177.486 176.300 0.071 0.000 1.137 163 D CA 0.398 54.444 54.000 0.077 0.000 0.946 163 D CB 0.062 40.891 40.800 0.047 0.000 1.022 163 D HN 0.460 nan 8.370 nan 0.000 0.518 164 G N 2.072 110.908 108.800 0.060 0.000 2.679 164 G HA2 -0.176 3.824 3.960 0.067 0.000 0.212 164 G HA3 -0.176 3.824 3.960 0.067 0.000 0.212 164 G C 1.310 176.201 174.900 -0.015 0.000 1.137 164 G CA 0.495 45.631 45.100 0.060 0.000 0.787 164 G HN 0.482 nan 8.290 nan 0.000 0.534 165 T N 0.420 114.934 114.554 -0.066 0.000 2.904 165 T HA -0.026 4.364 4.350 0.067 0.000 0.267 165 T C 1.653 176.244 174.700 -0.181 0.000 1.059 165 T CA 1.175 63.218 62.100 -0.094 0.000 1.137 165 T CB 0.012 68.829 68.868 -0.085 0.000 0.879 165 T HN 0.222 nan 8.240 nan 0.000 0.467 166 D N -0.135 120.049 120.400 -0.361 0.000 2.388 166 D HA 0.147 4.827 4.640 0.067 0.000 0.208 166 D C -0.214 175.605 176.300 -0.801 0.000 1.035 166 D CA 0.423 54.015 54.000 -0.681 0.000 0.875 166 D CB 0.420 40.594 40.800 -1.042 0.000 0.984 166 D HN 0.427 nan 8.370 nan 0.000 0.508 167 F N 1.071 121.050 119.950 0.047 0.000 2.710 167 F HA 0.257 4.807 4.527 0.040 0.000 0.345 167 F C -1.769 174.073 175.800 0.069 0.000 1.362 167 F CA -1.622 56.416 58.000 0.064 0.000 1.175 167 F CB 1.613 40.663 39.000 0.083 0.000 1.561 167 F HN -0.244 nan 8.300 nan 0.000 0.593 168 P HA -0.242 nan 4.420 nan 0.000 0.220 168 P C 0.902 178.289 177.300 0.144 0.000 1.144 168 P CA 1.535 64.705 63.100 0.117 0.000 0.800 168 P CB 0.414 32.157 31.700 0.072 0.000 0.772 169 Q N 0.229 120.136 119.800 0.177 0.000 2.135 169 Q HA -0.089 4.291 4.340 0.067 0.000 0.204 169 Q C 2.362 178.478 176.000 0.194 0.000 0.981 169 Q CA 1.203 57.109 55.803 0.171 0.000 0.856 169 Q CB -1.305 27.543 28.738 0.184 0.000 0.902 169 Q HN 0.322 nan 8.270 nan 0.000 0.425 170 L N -0.887 120.476 121.223 0.234 0.000 2.450 170 L HA -0.115 4.265 4.340 0.067 0.000 0.224 170 L C 0.913 177.901 176.870 0.196 0.000 1.149 170 L CA 0.361 55.349 54.840 0.247 0.000 0.816 170 L CB -0.222 41.994 42.059 0.261 0.000 0.932 170 L HN 0.327 nan 8.230 nan 0.000 0.449 171 c N -1.843 116.852 118.600 0.158 0.000 3.125 171 c HA 0.102 4.712 4.570 0.067 0.000 0.284 171 c C 2.259 176.417 174.090 0.112 0.000 1.386 171 c CA -0.716 55.690 56.329 0.129 0.000 1.763 171 c CB -0.241 42.330 42.510 0.101 0.000 2.377 171 c HN 0.478 nan 8.230 nan 0.000 0.620 172 Q N 1.355 121.223 119.800 0.113 0.000 2.062 172 Q HA -0.177 4.203 4.340 0.067 0.000 0.209 172 Q C 1.888 177.946 176.000 0.097 0.000 0.996 172 Q CA 1.708 57.566 55.803 0.091 0.000 0.859 172 Q CB -0.051 28.738 28.738 0.086 0.000 0.920 172 Q HN 0.689 nan 8.270 nan 0.000 0.415 173 L N -0.439 120.856 121.223 0.120 0.000 2.291 173 L HA -0.006 4.374 4.340 0.067 0.000 0.214 173 L C 1.083 178.125 176.870 0.287 0.000 1.120 173 L CA 0.213 55.163 54.840 0.182 0.000 0.799 173 L CB 0.015 42.149 42.059 0.126 0.000 0.925 173 L HN 0.442 nan 8.230 nan 0.000 0.446 174 c N -1.735 116.987 118.600 0.204 0.000 3.418 174 c HA 0.416 5.026 4.570 0.067 0.000 0.238 174 c C -2.498 171.638 174.090 0.077 0.000 1.205 174 c CA -2.344 54.066 56.329 0.135 0.000 1.376 174 c CB -0.088 42.552 42.510 0.217 0.000 1.826 174 c HN -0.032 nan 8.230 nan 0.000 0.513 175 P HA 0.276 nan 4.420 nan 0.000 0.260 175 P C 1.136 178.449 177.300 0.021 0.000 1.172 175 P CA 2.481 65.601 63.100 0.034 0.000 0.760 175 P CB 0.552 32.262 31.700 0.017 0.000 0.773 176 G N 2.884 111.701 108.800 0.028 0.000 2.349 176 G HA2 -0.293 3.707 3.960 0.067 0.000 0.213 176 G HA3 -0.293 3.707 3.960 0.067 0.000 0.213 176 G C 0.440 175.357 174.900 0.028 0.000 1.044 176 G CA -0.090 45.019 45.100 0.016 0.000 0.633 176 G HN 0.668 nan 8.290 nan 0.000 0.506 177 c N 1.411 120.042 118.600 0.051 0.000 4.454 177 c HA 0.014 4.624 4.570 0.067 0.000 0.298 177 c C 1.823 175.947 174.090 0.057 0.000 1.384 177 c CA 0.330 56.703 56.329 0.073 0.000 2.002 177 c CB -1.988 40.562 42.510 0.067 0.000 1.249 177 c HN 2.185 nan 8.230 nan 0.000 0.783 178 G N -0.358 108.460 108.800 0.031 0.000 2.349 178 G HA2 0.164 4.164 3.960 0.067 0.000 0.232 178 G HA3 0.164 4.164 3.960 0.067 0.000 0.232 178 G C 0.686 175.570 174.900 -0.027 0.000 1.240 178 G CA 0.569 45.653 45.100 -0.026 0.000 0.870 178 G HN 1.131 nan 8.290 nan 0.000 0.528 179 c N 2.800 121.315 118.600 -0.142 0.000 2.470 179 c HA 0.657 5.267 4.570 0.067 0.000 0.311 179 c C 1.131 174.699 174.090 -0.869 0.000 1.387 179 c CA 0.037 56.258 56.329 -0.179 0.000 1.783 179 c CB -2.455 40.037 42.510 -0.029 0.000 2.416 179 c HN 0.927 nan 8.230 nan 0.000 0.558 180 S N -1.407 113.581 115.700 -1.186 0.000 2.794 180 S HA 0.406 4.916 4.470 0.067 0.000 0.299 180 S C 0.920 174.902 174.600 -1.030 0.000 1.179 180 S CA 0.470 57.916 58.200 -1.257 0.000 0.838 180 S CB 0.925 63.831 63.200 -0.490 0.000 1.206 180 S HN 0.404 nan 8.310 nan 0.000 0.523 181 T N -0.839 113.477 114.554 -0.396 0.000 2.881 181 T HA -0.050 4.340 4.350 0.067 0.000 0.270 181 T C 1.513 176.199 174.700 -0.023 0.000 1.068 181 T CA 1.128 63.229 62.100 0.002 0.000 1.131 181 T CB -0.745 68.159 68.868 0.059 0.000 0.871 181 T HN 0.457 nan 8.240 nan 0.000 0.479 182 L N 1.890 123.049 121.223 -0.107 0.000 2.841 182 L HA 0.141 4.521 4.340 0.067 0.000 0.249 182 L C 0.301 177.136 176.870 -0.058 0.000 1.177 182 L CA 0.594 55.389 54.840 -0.075 0.000 0.864 182 L CB -0.739 41.263 42.059 -0.095 0.000 1.026 182 L HN 0.298 nan 8.230 nan 0.000 0.457 183 N N -0.589 118.099 118.700 -0.020 0.000 2.540 183 N HA 0.082 4.863 4.740 0.067 0.000 0.275 183 N C 0.646 176.209 175.510 0.087 0.000 1.053 183 N CA -0.462 52.600 53.050 0.020 0.000 0.876 183 N CB 1.234 39.766 38.487 0.075 0.000 1.284 183 N HN 0.291 nan 8.380 nan 0.000 0.518 184 Q N 1.742 121.531 119.800 -0.019 0.000 2.389 184 Q HA -0.177 4.204 4.340 0.067 0.000 0.213 184 Q C -0.068 176.088 176.000 0.260 0.000 0.989 184 Q CA 1.661 57.480 55.803 0.027 0.000 0.891 184 Q CB -0.284 28.372 28.738 -0.136 0.000 0.923 184 Q HN 0.539 nan 8.270 nan 0.000 0.455 185 Y N -1.031 119.330 120.300 0.101 0.000 2.481 185 Y HA 0.289 4.878 4.550 0.065 0.000 0.247 185 Y C 0.117 176.083 175.900 0.111 0.000 1.151 185 Y CA -2.101 56.049 58.100 0.082 0.000 1.238 185 Y CB -0.055 38.435 38.460 0.050 0.000 1.179 185 Y HN 0.159 nan 8.280 nan 0.000 0.524 186 F N 1.236 121.280 119.950 0.156 0.000 2.418 186 F HA 0.519 5.084 4.527 0.064 0.000 0.341 186 F C 0.919 176.757 175.800 0.064 0.000 1.120 186 F CA 0.749 58.799 58.000 0.083 0.000 1.232 186 F CB 0.463 39.491 39.000 0.048 0.000 1.175 186 F HN 0.253 nan 8.300 nan 0.000 0.569 187 G N 4.280 112.450 108.800 -1.050 0.000 2.796 187 G HA2 -0.334 3.667 3.960 0.067 0.000 0.571 187 G HA3 -0.334 3.667 3.960 0.067 0.000 0.571 187 G C -0.149 174.555 174.900 -0.327 0.000 1.370 187 G CA -0.035 44.592 45.100 -0.787 0.000 0.856 187 G HN 0.856 nan 8.290 nan 0.000 0.538 188 Y N 1.273 121.471 120.300 -0.170 0.000 2.049 188 Y HA -0.162 4.430 4.550 0.070 0.000 0.277 188 Y C 3.482 179.373 175.900 -0.015 0.000 1.143 188 Y CA 3.298 61.345 58.100 -0.089 0.000 1.115 188 Y CB -0.690 37.700 38.460 -0.117 0.000 0.975 188 Y HN 0.868 nan 8.280 nan 0.000 0.487 189 S N -0.260 115.553 115.700 0.188 0.000 2.365 189 S HA -0.228 4.282 4.470 0.067 0.000 0.225 189 S C 2.330 177.054 174.600 0.207 0.000 1.039 189 S CA 1.259 59.567 58.200 0.179 0.000 1.033 189 S CB -1.589 61.694 63.200 0.138 0.000 0.887 189 S HN 0.533 nan 8.310 nan 0.000 0.447 190 G N 1.944 110.842 108.800 0.163 0.000 2.514 190 G HA2 -0.055 3.945 3.960 0.067 0.000 0.217 190 G HA3 -0.055 3.945 3.960 0.067 0.000 0.217 190 G C 1.758 176.740 174.900 0.136 0.000 1.198 190 G CA 1.359 46.581 45.100 0.203 0.000 0.780 190 G HN 0.893 nan 8.290 nan 0.000 0.565 191 A N -0.031 122.817 122.820 0.047 0.000 1.972 191 A HA 0.073 4.433 4.320 0.067 0.000 0.219 191 A C 2.179 179.714 177.584 -0.082 0.000 1.169 191 A CA 1.669 53.673 52.037 -0.056 0.000 0.635 191 A CB -0.507 18.471 19.000 -0.037 0.000 0.810 191 A HN 0.421 nan 8.150 nan 0.000 0.446 192 F N 0.710 120.590 119.950 -0.115 0.000 2.102 192 F HA -0.121 4.445 4.527 0.066 0.000 0.298 192 F C 2.157 177.863 175.800 -0.158 0.000 1.105 192 F CA 2.113 60.025 58.000 -0.147 0.000 1.239 192 F CB -0.268 38.666 39.000 -0.110 0.000 0.991 192 F HN 0.169 nan 8.300 nan 0.000 0.474 193 K N -0.111 120.212 120.400 -0.129 0.000 2.074 193 K HA -0.294 4.066 4.320 0.067 0.000 0.209 193 K C 2.439 178.822 176.600 -0.362 0.000 1.048 193 K CA 1.672 57.852 56.287 -0.177 0.000 0.926 193 K CB -0.986 31.585 32.500 0.118 0.000 0.713 193 K HN 0.517 nan 8.250 nan 0.000 0.444 194 c N 1.032 119.271 118.600 -0.602 0.000 2.403 194 c HA -0.131 4.479 4.570 0.067 0.000 0.282 194 c C 2.497 176.250 174.090 -0.562 0.000 1.297 194 c CA 0.873 56.589 56.329 -1.022 0.000 1.785 194 c CB -0.921 40.956 42.510 -1.054 0.000 1.963 194 c HN 0.590 nan 8.230 nan 0.000 0.507 195 L N 1.155 122.083 121.223 -0.491 0.000 2.145 195 L HA 0.129 4.509 4.340 0.067 0.000 0.201 195 L C 2.505 179.167 176.870 -0.347 0.000 1.075 195 L CA 2.196 56.798 54.840 -0.396 0.000 0.773 195 L CB -1.163 40.641 42.059 -0.425 0.000 0.936 195 L HN 0.341 nan 8.230 nan 0.000 0.451 196 K N -0.220 119.865 120.400 -0.524 0.000 1.987 196 K HA -0.225 4.135 4.320 0.067 0.000 0.216 196 K C 1.236 177.744 176.600 -0.153 0.000 1.051 196 K CA 2.112 58.203 56.287 -0.326 0.000 0.942 196 K CB -0.316 31.938 32.500 -0.411 0.000 0.722 196 K HN 0.342 nan 8.250 nan 0.000 0.444 197 D N -0.156 120.161 120.400 -0.139 0.000 2.400 197 D HA -0.026 4.654 4.640 0.067 0.000 0.242 197 D C 0.862 177.126 176.300 -0.059 0.000 1.077 197 D CA 1.134 55.106 54.000 -0.047 0.000 0.943 197 D CB -0.396 40.433 40.800 0.049 0.000 0.882 197 D HN 0.620 nan 8.370 nan 0.000 0.529 198 G N 0.736 109.475 108.800 -0.102 0.000 2.244 198 G HA2 -0.394 3.606 3.960 0.067 0.000 0.274 198 G HA3 -0.394 3.606 3.960 0.067 0.000 0.274 198 G C 1.363 176.211 174.900 -0.088 0.000 1.002 198 G CA 0.797 45.846 45.100 -0.086 0.000 0.740 198 G HN 0.523 nan 8.290 nan 0.000 0.516 199 A N -0.792 121.963 122.820 -0.108 0.000 1.933 199 A HA 0.457 4.817 4.320 0.067 0.000 0.218 199 A C 1.718 179.234 177.584 -0.113 0.000 1.175 199 A CA 2.225 54.217 52.037 -0.075 0.000 0.628 199 A CB -0.083 18.886 19.000 -0.052 0.000 0.814 199 A HN 1.911 nan 8.150 nan 0.000 0.444 200 G N -1.547 107.143 108.800 -0.183 0.000 2.605 200 G HA2 0.461 4.461 3.960 0.067 0.000 0.296 200 G HA3 0.461 4.461 3.960 0.067 0.000 0.296 200 G C -0.725 174.069 174.900 -0.178 0.000 1.304 200 G CA 0.171 45.156 45.100 -0.193 0.000 0.941 200 G HN 0.162 nan 8.290 nan 0.000 0.475 201 D N -1.438 118.866 120.400 -0.160 0.000 2.363 201 D HA 0.299 4.979 4.640 0.067 0.000 0.214 201 D C 0.182 176.490 176.300 0.014 0.000 1.093 201 D CA -0.204 53.754 54.000 -0.069 0.000 0.837 201 D CB 1.418 42.149 40.800 -0.115 0.000 0.948 201 D HN 0.378 nan 8.370 nan 0.000 0.507 202 V N -0.264 119.553 119.914 -0.162 0.000 2.882 202 V HA 0.679 4.839 4.120 0.067 0.000 0.295 202 V C -1.884 173.891 176.094 -0.533 0.000 1.273 202 V CA -0.790 61.340 62.300 -0.282 0.000 0.949 202 V CB 1.614 33.289 31.823 -0.247 0.000 1.071 202 V HN 0.208 nan 8.190 nan 0.000 0.432 203 A N 6.305 128.824 122.820 -0.501 0.000 2.343 203 A HA 0.894 5.254 4.320 0.067 0.000 0.308 203 A C -1.265 176.087 177.584 -0.387 0.000 1.092 203 A CA -0.388 51.400 52.037 -0.416 0.000 0.751 203 A CB 0.974 19.863 19.000 -0.186 0.000 1.203 203 A HN 0.783 nan 8.150 nan 0.000 0.452 204 F N 2.750 122.728 119.950 0.047 0.000 2.390 204 F HA 0.502 5.072 4.527 0.071 0.000 0.361 204 F C 0.773 176.661 175.800 0.148 0.000 1.124 204 F CA -0.082 57.996 58.000 0.130 0.000 1.149 204 F CB 1.355 40.476 39.000 0.201 0.000 1.160 204 F HN 0.572 nan 8.300 nan 0.000 0.501 205 V N -0.158 119.942 119.914 0.311 0.000 3.109 205 V HA 0.617 4.778 4.120 0.067 0.000 0.311 205 V C -0.733 175.540 176.094 0.300 0.000 1.389 205 V CA -1.461 61.042 62.300 0.339 0.000 1.034 205 V CB 1.605 33.594 31.823 0.277 0.000 1.105 205 V HN 0.445 nan 8.190 nan 0.000 0.477 206 K N 0.656 121.160 120.400 0.174 0.000 2.098 206 K HA 0.387 4.747 4.320 0.067 0.000 0.257 206 K C 1.439 177.989 176.600 -0.083 0.000 0.999 206 K CA 0.063 56.348 56.287 -0.003 0.000 0.924 206 K CB 0.567 32.818 32.500 -0.415 0.000 1.028 206 K HN 0.970 nan 8.250 nan 0.000 0.466 207 H N 0.325 119.325 119.070 -0.117 0.000 2.353 207 H HA -0.147 4.449 4.556 0.066 0.000 0.298 207 H C 1.340 176.576 175.328 -0.153 0.000 1.103 207 H CA 2.202 58.085 56.048 -0.276 0.000 1.293 207 H CB -0.436 28.747 29.762 -0.966 0.000 1.372 207 H HN 0.555 nan 8.280 nan 0.000 0.501 208 S N 0.379 115.435 115.700 -1.075 0.000 2.515 208 S HA -0.073 4.437 4.470 0.067 0.000 0.231 208 S C 1.804 176.202 174.600 -0.337 0.000 0.987 208 S CA 0.757 58.606 58.200 -0.584 0.000 0.936 208 S CB -0.676 62.076 63.200 -0.747 0.000 0.766 208 S HN 0.474 nan 8.310 nan 0.000 0.528 209 T N 3.040 117.349 114.554 -0.407 0.000 2.607 209 T HA -0.102 4.288 4.350 0.067 0.000 0.267 209 T C 1.566 175.945 174.700 -0.534 0.000 1.049 209 T CA 1.758 63.610 62.100 -0.413 0.000 1.162 209 T CB -0.564 68.119 68.868 -0.307 0.000 0.863 209 T HN 0.459 nan 8.240 nan 0.000 0.424 210 I N -0.134 120.054 120.570 -0.636 0.000 2.226 210 I HA -0.160 4.050 4.170 0.067 0.000 0.245 210 I C 1.881 177.662 176.117 -0.560 0.000 1.100 210 I CA 1.433 62.195 61.300 -0.896 0.000 1.374 210 I CB -0.139 37.418 38.000 -0.738 0.000 1.057 210 I HN 0.153 nan 8.210 nan 0.000 0.413 211 F N 1.207 120.994 119.950 -0.272 0.000 2.216 211 F HA -0.207 4.360 4.527 0.066 0.000 0.300 211 F C 2.246 177.946 175.800 -0.167 0.000 1.085 211 F CA 1.366 59.270 58.000 -0.160 0.000 1.326 211 F CB -0.399 38.535 39.000 -0.111 0.000 1.027 211 F HN 0.142 nan 8.300 nan 0.000 0.497 212 E N -0.770 119.390 120.200 -0.066 0.000 2.502 212 E HA -0.045 4.345 4.350 0.067 0.000 0.194 212 E C 0.968 177.503 176.600 -0.109 0.000 1.062 212 E CA 0.224 56.570 56.400 -0.090 0.000 0.867 212 E CB -0.071 29.545 29.700 -0.140 0.000 0.888 212 E HN 0.363 nan 8.360 nan 0.000 0.510 213 N N -0.433 118.161 118.700 -0.178 0.000 2.529 213 N HA 0.146 4.926 4.740 0.067 0.000 0.231 213 N C -0.267 175.247 175.510 0.007 0.000 1.072 213 N CA 0.247 53.235 53.050 -0.104 0.000 0.854 213 N CB 0.838 39.186 38.487 -0.233 0.000 1.465 213 N HN -0.035 nan 8.380 nan 0.000 0.452 214 L N 1.313 122.516 121.223 -0.034 0.000 2.297 214 L HA 0.497 4.877 4.340 0.067 0.000 0.277 214 L C 1.071 177.960 176.870 0.032 0.000 1.040 214 L CA -0.545 54.331 54.840 0.059 0.000 0.867 214 L CB 1.419 43.548 42.059 0.117 0.000 1.244 214 L HN 0.066 nan 8.230 nan 0.000 0.433 215 A N 3.354 126.204 122.820 0.050 0.000 1.883 215 A HA -0.152 4.208 4.320 0.067 0.000 0.217 215 A C 1.122 178.744 177.584 0.063 0.000 1.186 215 A CA 1.187 53.257 52.037 0.056 0.000 0.624 215 A CB -0.221 18.808 19.000 0.049 0.000 0.822 215 A HN 0.736 nan 8.150 nan 0.000 0.444 216 N N -0.047 118.688 118.700 0.058 0.000 2.419 216 N HA 0.074 4.854 4.740 0.067 0.000 0.264 216 N C 0.581 176.123 175.510 0.053 0.000 1.031 216 N CA -0.327 52.756 53.050 0.054 0.000 0.951 216 N CB 0.795 39.308 38.487 0.044 0.000 1.101 216 N HN 0.088 nan 8.380 nan 0.000 0.488 217 K N 3.007 123.441 120.400 0.058 0.000 2.207 217 K HA -0.241 4.120 4.320 0.067 0.000 0.208 217 K C 1.524 178.146 176.600 0.037 0.000 1.046 217 K CA 1.412 57.731 56.287 0.054 0.000 0.929 217 K CB -0.408 32.129 32.500 0.062 0.000 0.720 217 K HN 0.719 nan 8.250 nan 0.000 0.463 218 A N 2.114 124.952 122.820 0.030 0.000 1.859 218 A HA -0.247 4.113 4.320 0.067 0.000 0.218 218 A C 1.849 179.437 177.584 0.005 0.000 1.209 218 A CA 2.367 54.413 52.037 0.015 0.000 0.639 218 A CB -0.719 18.290 19.000 0.014 0.000 0.835 218 A HN 0.423 nan 8.150 nan 0.000 0.450 219 D N -0.806 119.607 120.400 0.022 0.000 2.144 219 D HA -0.145 4.535 4.640 0.067 0.000 0.199 219 D C 2.111 178.431 176.300 0.033 0.000 0.984 219 D CA 1.355 55.365 54.000 0.017 0.000 0.834 219 D CB -0.362 40.484 40.800 0.076 0.000 0.955 219 D HN 0.442 nan 8.370 nan 0.000 0.465 220 R N 0.678 121.241 120.500 0.106 0.000 2.127 220 R HA -0.120 4.260 4.340 0.067 0.000 0.238 220 R C 1.560 177.920 176.300 0.101 0.000 1.134 220 R CA 1.015 57.221 56.100 0.177 0.000 0.975 220 R CB -0.060 30.254 30.300 0.023 0.000 0.865 220 R HN 0.080 nan 8.270 nan 0.000 0.447 221 D N 0.033 120.440 120.400 0.012 0.000 2.351 221 D HA -0.121 4.560 4.640 0.067 0.000 0.216 221 D C 1.098 177.351 176.300 -0.079 0.000 0.968 221 D CA 0.952 54.943 54.000 -0.016 0.000 0.899 221 D CB 0.036 40.825 40.800 -0.018 0.000 0.907 221 D HN 0.049 nan 8.370 nan 0.000 0.514 222 Q N -0.833 118.844 119.800 -0.206 0.000 2.282 222 Q HA 0.149 4.530 4.340 0.067 0.000 0.205 222 Q C -1.021 174.643 176.000 -0.560 0.000 0.915 222 Q CA 0.029 55.605 55.803 -0.379 0.000 0.949 222 Q CB -0.078 28.368 28.738 -0.487 0.000 1.035 222 Q HN 0.318 nan 8.270 nan 0.000 0.484 223 Y N -1.059 119.234 120.300 -0.011 0.000 2.545 223 Y HA 0.504 5.094 4.550 0.067 0.000 0.348 223 Y C 0.096 175.986 175.900 -0.017 0.000 1.002 223 Y CA -1.176 56.919 58.100 -0.009 0.000 1.039 223 Y CB 2.034 40.501 38.460 0.012 0.000 1.271 223 Y HN -0.106 nan 8.280 nan 0.000 0.467 224 E N 1.694 121.994 120.200 0.167 0.000 2.445 224 E HA 0.650 5.040 4.350 0.067 0.000 0.273 224 E C -1.725 174.909 176.600 0.057 0.000 0.961 224 E CA -1.099 55.344 56.400 0.072 0.000 0.807 224 E CB 2.860 32.568 29.700 0.014 0.000 1.362 224 E HN 0.396 nan 8.360 nan 0.000 0.453 225 L N 1.994 123.240 121.223 0.038 0.000 2.343 225 L HA 0.413 4.793 4.340 0.067 0.000 0.278 225 L C -0.590 176.291 176.870 0.018 0.000 0.996 225 L CA -0.745 54.123 54.840 0.047 0.000 0.831 225 L CB 0.921 43.040 42.059 0.100 0.000 1.232 225 L HN 0.315 nan 8.230 nan 0.000 0.413 226 L N 2.542 123.762 121.223 -0.005 0.000 2.525 226 L HA 0.105 4.485 4.340 0.067 0.000 0.278 226 L C -0.133 176.761 176.870 0.040 0.000 1.218 226 L CA -0.001 54.830 54.840 -0.015 0.000 0.878 226 L CB 0.206 42.262 42.059 -0.006 0.000 1.127 226 L HN 0.670 nan 8.230 nan 0.000 0.492 227 c N 3.054 121.666 118.600 0.020 0.000 2.401 227 c HA 0.307 4.917 4.570 0.067 0.000 0.356 227 c C 1.502 175.611 174.090 0.032 0.000 1.192 227 c CA -0.833 55.509 56.329 0.022 0.000 2.028 227 c CB 1.454 43.961 42.510 -0.006 0.000 2.344 227 c HN 0.689 nan 8.230 nan 0.000 0.525 228 L N 2.171 123.410 121.223 0.027 0.000 2.376 228 L HA -0.016 4.364 4.340 0.067 0.000 0.219 228 L C 1.908 178.799 176.870 0.035 0.000 1.133 228 L CA 1.670 56.533 54.840 0.039 0.000 0.816 228 L CB -0.850 41.232 42.059 0.038 0.000 0.933 228 L HN 0.813 nan 8.230 nan 0.000 0.449 229 D N -2.383 118.032 120.400 0.024 0.000 2.319 229 D HA -0.087 4.593 4.640 0.067 0.000 0.230 229 D C 0.068 176.383 176.300 0.025 0.000 1.094 229 D CA -0.062 53.954 54.000 0.026 0.000 0.856 229 D CB -0.487 40.323 40.800 0.018 0.000 0.915 229 D HN 0.156 nan 8.370 nan 0.000 0.517 230 N N -0.080 118.637 118.700 0.028 0.000 2.780 230 N HA -0.153 4.627 4.740 0.067 0.000 0.248 230 N C -0.183 175.333 175.510 0.010 0.000 1.102 230 N CA 1.383 54.448 53.050 0.026 0.000 0.697 230 N CB -1.926 36.583 38.487 0.036 0.000 1.028 230 N HN 0.709 nan 8.380 nan 0.000 0.554 231 T N -3.307 111.247 114.554 -0.000 0.000 2.604 231 T HA 0.785 5.175 4.350 0.067 0.000 0.267 231 T C 0.108 174.793 174.700 -0.025 0.000 0.923 231 T CA -0.781 61.312 62.100 -0.011 0.000 1.077 231 T CB 2.736 71.601 68.868 -0.005 0.000 1.392 231 T HN 0.165 nan 8.240 nan 0.000 0.531 232 R N -0.554 119.931 120.500 -0.026 0.000 2.869 232 R HA 0.804 5.184 4.340 0.067 0.000 0.263 232 R C -1.140 175.152 176.300 -0.014 0.000 1.066 232 R CA -1.079 55.003 56.100 -0.029 0.000 0.960 232 R CB 2.067 32.339 30.300 -0.047 0.000 1.221 232 R HN 0.672 nan 8.270 nan 0.000 0.474 233 K N 0.108 120.505 120.400 -0.005 0.000 2.642 233 K HA 0.306 4.666 4.320 0.067 0.000 0.290 233 K C -2.977 173.634 176.600 0.018 0.000 1.006 233 K CA -1.700 54.589 56.287 0.002 0.000 0.869 233 K CB 2.378 34.877 32.500 -0.002 0.000 1.499 233 K HN 0.274 nan 8.250 nan 0.000 0.403 234 P HA -0.054 nan 4.420 nan 0.000 0.268 234 P C 0.881 178.214 177.300 0.055 0.000 1.205 234 P CA -0.354 62.764 63.100 0.031 0.000 0.771 234 P CB 0.581 32.293 31.700 0.020 0.000 0.858 235 V N 0.193 120.148 119.914 0.069 0.000 2.982 235 V HA -0.217 3.943 4.120 0.067 0.000 0.265 235 V C 0.628 176.850 176.094 0.213 0.000 1.122 235 V CA 2.192 64.549 62.300 0.094 0.000 1.143 235 V CB -1.569 30.240 31.823 -0.024 0.000 0.726 235 V HN 0.518 nan 8.190 nan 0.000 0.507 236 D N -0.321 120.184 120.400 0.175 0.000 2.368 236 D HA 0.107 4.787 4.640 0.067 0.000 0.218 236 D C 0.984 177.177 176.300 -0.179 0.000 1.112 236 D CA 0.164 54.289 54.000 0.207 0.000 0.834 236 D CB -0.071 40.912 40.800 0.305 0.000 0.953 236 D HN 0.649 nan 8.370 nan 0.000 0.505 237 E N 0.219 120.329 120.200 -0.150 0.000 2.736 237 E HA 0.034 4.424 4.350 0.067 0.000 0.208 237 E C 0.195 176.674 176.600 -0.201 0.000 0.996 237 E CA -0.355 55.909 56.400 -0.226 0.000 1.104 237 E CB -0.030 29.611 29.700 -0.098 0.000 1.111 237 E HN 0.498 nan 8.360 nan 0.000 0.455 238 Y N 0.378 120.673 120.300 -0.008 0.000 2.333 238 Y HA -0.073 4.518 4.550 0.068 0.000 0.290 238 Y C 1.996 177.832 175.900 -0.107 0.000 1.144 238 Y CA 0.650 58.741 58.100 -0.015 0.000 1.228 238 Y CB -0.482 38.001 38.460 0.039 0.000 0.985 238 Y HN -0.104 nan 8.280 nan 0.000 0.542 239 K N 0.188 120.427 120.400 -0.269 0.000 2.280 239 K HA -0.148 4.212 4.320 0.067 0.000 0.202 239 K C 0.427 177.013 176.600 -0.023 0.000 1.047 239 K CA 1.592 57.739 56.287 -0.234 0.000 0.942 239 K CB -0.075 32.221 32.500 -0.339 0.000 0.739 239 K HN 0.329 nan 8.250 nan 0.000 0.457 240 D N -1.029 119.319 120.400 -0.086 0.000 2.479 240 D HA 0.078 4.758 4.640 0.067 0.000 0.218 240 D C -1.081 175.141 176.300 -0.130 0.000 1.177 240 D CA 0.103 54.047 54.000 -0.095 0.000 0.830 240 D CB 0.612 41.368 40.800 -0.074 0.000 1.014 240 D HN 0.068 nan 8.370 nan 0.000 0.503 241 c N 2.455 120.979 118.600 -0.126 0.000 3.226 241 c HA 0.324 4.934 4.570 0.067 0.000 0.365 241 c C -1.145 172.973 174.090 0.045 0.000 1.027 241 c CA -0.427 55.849 56.329 -0.087 0.000 1.319 241 c CB -0.701 41.805 42.510 -0.008 0.000 1.718 241 c HN 0.470 nan 8.230 nan 0.000 0.554 242 H N 2.825 121.984 119.070 0.148 0.000 2.990 242 H HA 0.412 5.008 4.556 0.066 0.000 0.336 242 H C -0.330 175.097 175.328 0.166 0.000 1.306 242 H CA -0.824 55.341 56.048 0.194 0.000 1.118 242 H CB 0.979 30.910 29.762 0.282 0.000 1.856 242 H HN 0.361 nan 8.280 nan 0.000 0.538 243 L N -0.011 121.453 121.223 0.402 0.000 2.209 243 L HA 0.350 4.730 4.340 0.067 0.000 0.207 243 L C 0.866 177.914 176.870 0.295 0.000 1.094 243 L CA 1.164 56.172 54.840 0.279 0.000 0.790 243 L CB -0.001 42.192 42.059 0.225 0.000 0.932 243 L HN 0.738 nan 8.230 nan 0.000 0.447 244 A N -0.344 122.647 122.820 0.285 0.000 2.594 244 A HA 0.400 4.760 4.320 0.067 0.000 0.296 244 A C -1.270 176.138 177.584 -0.293 0.000 1.061 244 A CA -0.438 51.654 52.037 0.091 0.000 0.689 244 A CB 1.274 20.355 19.000 0.135 0.000 1.280 244 A HN 0.066 nan 8.150 nan 0.000 0.406 245 Q N 1.678 121.208 119.800 -0.451 0.000 2.431 245 Q HA 0.565 4.945 4.340 0.067 0.000 0.249 245 Q C -1.475 174.119 176.000 -0.677 0.000 1.025 245 Q CA -0.395 54.931 55.803 -0.796 0.000 0.835 245 Q CB 0.953 29.214 28.738 -0.795 0.000 1.207 245 Q HN 0.604 nan 8.270 nan 0.000 0.490 246 V N 6.902 126.310 119.914 -0.843 0.000 2.370 246 V HA 0.400 4.560 4.120 0.067 0.000 0.279 246 V C -2.053 173.621 176.094 -0.700 0.000 1.029 246 V CA -1.824 59.915 62.300 -0.935 0.000 0.870 246 V CB 1.002 32.014 31.823 -1.351 0.000 0.984 246 V HN 0.754 nan 8.190 nan 0.000 0.451 247 P HA 0.100 nan 4.420 nan 0.000 0.276 247 P C 0.777 177.948 177.300 -0.215 0.000 1.243 247 P CA 0.243 63.119 63.100 -0.374 0.000 0.768 247 P CB 1.542 33.034 31.700 -0.347 0.000 0.856 248 S N 2.537 118.164 115.700 -0.121 0.000 2.348 248 S HA -0.132 4.378 4.470 0.067 0.000 0.221 248 S C 0.478 175.202 174.600 0.207 0.000 1.033 248 S CA 1.017 59.233 58.200 0.027 0.000 1.010 248 S CB -0.424 62.672 63.200 -0.172 0.000 0.891 248 S HN 0.672 nan 8.310 nan 0.000 0.442 249 H N -0.500 118.688 119.070 0.196 0.000 3.099 249 H HA 0.342 4.938 4.556 0.066 0.000 0.342 249 H C -1.613 173.884 175.328 0.282 0.000 1.054 249 H CA -0.626 55.576 56.048 0.256 0.000 1.328 249 H CB 1.474 31.469 29.762 0.388 0.000 1.876 249 H HN 0.245 nan 8.280 nan 0.000 0.495 250 T N 3.635 118.281 114.554 0.153 0.000 2.893 250 T HA 0.285 4.675 4.350 0.067 0.000 0.291 250 T C -0.370 174.351 174.700 0.034 0.000 1.028 250 T CA -0.730 61.453 62.100 0.139 0.000 0.995 250 T CB 2.155 71.137 68.868 0.190 0.000 1.051 250 T HN 0.201 nan 8.240 nan 0.000 0.470 251 V N 3.240 123.197 119.914 0.072 0.000 2.383 251 V HA 0.528 4.688 4.120 0.067 0.000 0.275 251 V C 0.430 176.498 176.094 -0.043 0.000 1.036 251 V CA -0.649 61.674 62.300 0.039 0.000 0.889 251 V CB 0.897 32.804 31.823 0.140 0.000 0.985 251 V HN 0.812 nan 8.190 nan 0.000 0.459 252 V N 2.403 122.262 119.914 -0.092 0.000 2.881 252 V HA 1.092 5.252 4.120 0.067 0.000 0.316 252 V C -0.037 175.985 176.094 -0.120 0.000 1.070 252 V CA -0.397 61.848 62.300 -0.092 0.000 0.976 252 V CB 1.600 33.385 31.823 -0.062 0.000 1.038 252 V HN 1.197 nan 8.190 nan 0.000 0.446 253 A N 2.502 125.267 122.820 -0.091 0.000 2.581 253 A HA 0.757 5.118 4.320 0.067 0.000 0.290 253 A C -0.374 177.173 177.584 -0.063 0.000 1.119 253 A CA -1.218 50.766 52.037 -0.088 0.000 0.670 253 A CB 1.225 20.180 19.000 -0.076 0.000 1.280 253 A HN 0.913 nan 8.150 nan 0.000 0.425 254 R N 0.322 120.788 120.500 -0.057 0.000 2.679 254 R HA 0.236 4.617 4.340 0.067 0.000 0.268 254 R C 0.808 177.085 176.300 -0.037 0.000 1.044 254 R CA 0.405 56.478 56.100 -0.045 0.000 1.105 254 R CB 0.442 30.717 30.300 -0.042 0.000 0.989 254 R HN 0.703 nan 8.270 nan 0.000 0.447 255 S N 1.125 116.805 115.700 -0.032 0.000 2.371 255 S HA -0.053 4.457 4.470 0.067 0.000 0.224 255 S C 0.576 175.162 174.600 -0.024 0.000 1.029 255 S CA 0.956 59.141 58.200 -0.025 0.000 0.978 255 S CB 0.105 63.296 63.200 -0.016 0.000 0.833 255 S HN 0.361 nan 8.310 nan 0.000 0.466 256 M N 0.671 120.257 119.600 -0.025 0.000 2.205 256 M HA 0.545 5.065 4.480 0.067 0.000 0.344 256 M C 0.671 176.960 176.300 -0.020 0.000 1.085 256 M CA -0.240 55.048 55.300 -0.021 0.000 1.001 256 M CB 0.297 32.884 32.600 -0.021 0.000 1.626 256 M HN 0.347 nan 8.290 nan 0.000 0.442 257 G N 3.468 112.259 108.800 -0.015 0.000 2.531 257 G HA2 0.011 4.011 3.960 0.067 0.000 0.274 257 G HA3 0.011 4.011 3.960 0.067 0.000 0.274 257 G C 0.833 175.724 174.900 -0.014 0.000 1.159 257 G CA 0.445 45.538 45.100 -0.012 0.000 0.969 257 G HN 1.982 nan 8.290 nan 0.000 0.554 258 G N -0.850 107.940 108.800 -0.017 0.000 2.284 258 G HA2 -0.174 3.826 3.960 0.067 0.000 0.261 258 G HA3 -0.174 3.826 3.960 0.067 0.000 0.261 258 G C 0.682 175.575 174.900 -0.011 0.000 0.997 258 G CA 1.508 46.594 45.100 -0.023 0.000 0.621 258 G HN 2.161 nan 8.290 nan 0.000 0.534 259 K N -0.386 120.016 120.400 0.003 0.000 3.071 259 K HA -0.235 4.126 4.320 0.067 0.000 0.265 259 K C 1.688 178.312 176.600 0.039 0.000 1.060 259 K CA 1.245 57.545 56.287 0.022 0.000 0.767 259 K CB -1.193 31.324 32.500 0.027 0.000 1.241 259 K HN 0.844 nan 8.250 nan 0.000 0.486 260 E N 0.893 121.109 120.200 0.027 0.000 2.070 260 E HA -0.275 4.115 4.350 0.067 0.000 0.197 260 E C 0.998 177.660 176.600 0.103 0.000 1.004 260 E CA 1.851 58.276 56.400 0.043 0.000 0.805 260 E CB -0.169 29.531 29.700 -0.001 0.000 0.744 260 E HN 0.395 nan 8.360 nan 0.000 0.451 261 D N 1.042 121.499 120.400 0.095 0.000 2.123 261 D HA -0.137 4.543 4.640 0.067 0.000 0.196 261 D C 2.157 178.560 176.300 0.173 0.000 0.992 261 D CA 0.844 54.935 54.000 0.151 0.000 0.833 261 D CB -0.357 40.508 40.800 0.107 0.000 0.954 261 D HN 0.134 nan 8.370 nan 0.000 0.455 262 L N 1.063 122.355 121.223 0.115 0.000 2.042 262 L HA -0.131 4.249 4.340 0.067 0.000 0.210 262 L C 2.265 179.208 176.870 0.122 0.000 1.076 262 L CA 1.266 56.164 54.840 0.098 0.000 0.749 262 L CB -0.524 41.578 42.059 0.071 0.000 0.893 262 L HN 0.017 nan 8.230 nan 0.000 0.432 263 I N -1.736 118.925 120.570 0.152 0.000 2.179 263 I HA -0.366 3.844 4.170 0.067 0.000 0.242 263 I C 2.385 178.636 176.117 0.224 0.000 1.088 263 I CA 1.847 63.267 61.300 0.200 0.000 1.357 263 I CB -0.587 37.523 38.000 0.183 0.000 1.051 263 I HN 0.578 nan 8.210 nan 0.000 0.409 264 W N 2.304 123.638 121.300 0.056 0.000 2.374 264 W HA -0.212 4.488 4.660 0.066 0.000 0.288 264 W C 2.194 178.757 176.519 0.073 0.000 1.218 264 W CA 1.472 58.846 57.345 0.048 0.000 1.245 264 W CB -0.080 29.404 29.460 0.040 0.000 1.126 264 W HN 0.249 nan 8.180 nan 0.000 0.545 265 E N 0.779 120.942 120.200 -0.062 0.000 2.110 265 E HA -0.276 4.114 4.350 0.067 0.000 0.193 265 E C 2.268 178.780 176.600 -0.147 0.000 0.988 265 E CA 1.549 57.853 56.400 -0.159 0.000 0.804 265 E CB -0.356 29.340 29.700 -0.007 0.000 0.745 265 E HN 0.283 nan 8.360 nan 0.000 0.458 266 L N 0.513 121.713 121.223 -0.039 0.000 1.961 266 L HA -0.165 4.215 4.340 0.067 0.000 0.209 266 L C 2.145 179.021 176.870 0.011 0.000 1.075 266 L CA 1.407 56.258 54.840 0.019 0.000 0.749 266 L CB -0.705 41.417 42.059 0.105 0.000 0.890 266 L HN 0.151 nan 8.230 nan 0.000 0.433 267 L N 0.527 121.733 121.223 -0.027 0.000 2.081 267 L HA -0.233 4.147 4.340 0.067 0.000 0.212 267 L C 2.433 179.241 176.870 -0.103 0.000 1.080 267 L CA 1.912 56.665 54.840 -0.146 0.000 0.754 267 L CB -1.958 39.798 42.059 -0.504 0.000 0.893 267 L HN 0.549 nan 8.230 nan 0.000 0.433 268 N N -0.480 117.958 118.700 -0.435 0.000 2.058 268 N HA -0.200 4.581 4.740 0.067 0.000 0.191 268 N C 1.856 177.266 175.510 -0.167 0.000 1.037 268 N CA 1.449 54.166 53.050 -0.555 0.000 0.848 268 N CB -0.028 37.739 38.487 -1.199 0.000 1.021 268 N HN 0.411 nan 8.380 nan 0.000 0.422 269 Q N -0.665 119.074 119.800 -0.102 0.000 2.167 269 Q HA 0.023 4.403 4.340 0.067 0.000 0.202 269 Q C 2.061 178.195 176.000 0.223 0.000 0.970 269 Q CA 1.140 56.989 55.803 0.077 0.000 0.855 269 Q CB -0.164 28.635 28.738 0.101 0.000 0.911 269 Q HN 0.519 nan 8.270 nan 0.000 0.438 270 A N 1.875 124.830 122.820 0.225 0.000 1.883 270 A HA -0.305 4.055 4.320 0.067 0.000 0.217 270 A C 2.078 179.834 177.584 0.286 0.000 1.186 270 A CA 1.963 54.234 52.037 0.390 0.000 0.624 270 A CB -0.727 18.533 19.000 0.432 0.000 0.822 270 A HN 0.561 nan 8.150 nan 0.000 0.444 271 Q N -0.805 119.104 119.800 0.181 0.000 2.224 271 Q HA -0.156 4.224 4.340 0.067 0.000 0.203 271 Q C 1.880 177.883 176.000 0.004 0.000 0.970 271 Q CA 1.446 57.291 55.803 0.069 0.000 0.865 271 Q CB -0.364 28.439 28.738 0.108 0.000 0.922 271 Q HN 0.770 nan 8.270 nan 0.000 0.445 272 E N 0.506 120.696 120.200 -0.016 0.000 2.023 272 E HA -0.234 4.156 4.350 0.067 0.000 0.196 272 E C 1.523 177.931 176.600 -0.320 0.000 1.003 272 E CA 1.720 58.015 56.400 -0.175 0.000 0.809 272 E CB -0.022 29.524 29.700 -0.257 0.000 0.755 272 E HN 0.655 nan 8.360 nan 0.000 0.449 273 H N -2.236 116.686 119.070 -0.247 0.000 2.512 273 H HA 0.050 4.646 4.556 0.067 0.000 0.279 273 H C 0.457 175.199 175.328 -0.977 0.000 0.999 273 H CA 1.024 56.691 56.048 -0.635 0.000 1.283 273 H CB 0.293 29.540 29.762 -0.859 0.000 1.421 273 H HN 0.150 nan 8.280 nan 0.000 0.554 274 F N -0.847 119.145 119.950 0.071 0.000 2.859 274 F HA 0.331 4.899 4.527 0.067 0.000 0.324 274 F C 1.520 177.184 175.800 -0.228 0.000 1.158 274 F CA -0.379 57.579 58.000 -0.069 0.000 1.147 274 F CB 0.272 39.244 39.000 -0.048 0.000 1.137 274 F HN 0.074 nan 8.300 nan 0.000 0.516 275 G N 0.439 109.199 108.800 -0.066 0.000 2.527 275 G HA2 0.096 4.096 3.960 0.067 0.000 0.279 275 G HA3 0.096 4.096 3.960 0.067 0.000 0.279 275 G C -0.260 174.628 174.900 -0.019 0.000 1.374 275 G CA -0.486 44.571 45.100 -0.071 0.000 1.053 275 G HN 0.044 nan 8.290 nan 0.000 0.539 276 K N 0.667 121.102 120.400 0.059 0.000 2.491 276 K HA 0.049 4.409 4.320 0.067 0.000 0.279 276 K C -0.095 176.459 176.600 -0.077 0.000 1.026 276 K CA 0.496 56.746 56.287 -0.062 0.000 1.070 276 K CB -0.190 32.142 32.500 -0.281 0.000 0.887 276 K HN 0.452 nan 8.250 nan 0.000 0.481 277 D N 4.040 124.394 120.400 -0.076 0.000 2.802 277 D HA -0.202 4.478 4.640 0.067 0.000 0.229 277 D C -0.135 176.134 176.300 -0.052 0.000 1.203 277 D CA 0.729 54.694 54.000 -0.058 0.000 0.712 277 D CB -0.177 40.592 40.800 -0.053 0.000 0.973 277 D HN 0.567 nan 8.370 nan 0.000 0.407 278 K N -0.927 119.439 120.400 -0.057 0.000 2.521 278 K HA 0.169 4.529 4.320 0.067 0.000 0.213 278 K C 0.175 176.732 176.600 -0.071 0.000 1.223 278 K CA 0.044 56.284 56.287 -0.079 0.000 1.013 278 K CB 1.343 33.771 32.500 -0.119 0.000 1.017 278 K HN 0.214 nan 8.250 nan 0.000 0.591 279 S N -0.085 115.604 115.700 -0.019 0.000 2.556 279 S HA 0.306 4.816 4.470 0.067 0.000 0.280 279 S C -0.442 174.196 174.600 0.064 0.000 1.141 279 S CA -0.555 57.670 58.200 0.042 0.000 0.883 279 S CB 1.174 64.446 63.200 0.120 0.000 1.103 279 S HN 0.041 nan 8.310 nan 0.000 0.453 280 K N 1.668 122.113 120.400 0.075 0.000 2.393 280 K HA 0.121 4.481 4.320 0.067 0.000 0.193 280 K C 1.163 177.828 176.600 0.108 0.000 1.026 280 K CA 0.150 56.476 56.287 0.065 0.000 1.064 280 K CB 0.132 32.662 32.500 0.050 0.000 0.833 280 K HN 0.524 nan 8.250 nan 0.000 0.521 281 E N 0.700 121.006 120.200 0.176 0.000 1.999 281 E HA -0.046 4.344 4.350 0.067 0.000 0.194 281 E C -0.350 176.393 176.600 0.238 0.000 0.995 281 E CA 1.116 57.671 56.400 0.258 0.000 0.825 281 E CB 0.105 30.041 29.700 0.394 0.000 0.777 281 E HN 0.057 nan 8.360 nan 0.000 0.459 282 F N 0.225 120.173 119.950 -0.004 0.000 2.551 282 F HA 0.468 5.035 4.527 0.066 0.000 0.316 282 F C -1.480 174.271 175.800 -0.082 0.000 1.089 282 F CA -1.007 56.794 58.000 -0.331 0.000 0.915 282 F CB 1.622 39.837 39.000 -1.309 0.000 1.186 282 F HN -0.152 nan 8.300 nan 0.000 0.456 283 Q N 5.390 124.612 119.800 -0.964 0.000 2.333 283 Q HA 0.369 4.749 4.340 0.067 0.000 0.265 283 Q C 0.296 175.557 176.000 -1.231 0.000 0.989 283 Q CA -0.521 54.817 55.803 -0.776 0.000 0.842 283 Q CB 1.802 30.319 28.738 -0.369 0.000 1.262 283 Q HN 0.794 nan 8.270 nan 0.000 0.451 284 L N 1.699 122.332 121.223 -0.983 0.000 2.109 284 L HA 0.123 4.503 4.340 0.067 0.000 0.207 284 L C 0.221 176.627 176.870 -0.773 0.000 1.086 284 L CA 1.601 55.848 54.840 -0.988 0.000 0.760 284 L CB 0.095 41.487 42.059 -1.112 0.000 0.910 284 L HN 0.664 nan 8.230 nan 0.000 0.437 285 F N 0.074 119.861 119.950 -0.273 0.000 2.986 285 F HA 0.430 4.996 4.527 0.066 0.000 0.297 285 F C 0.458 176.179 175.800 -0.130 0.000 1.210 285 F CA -0.139 57.758 58.000 -0.172 0.000 1.346 285 F CB -0.757 38.093 39.000 -0.251 0.000 1.007 285 F HN 0.098 nan 8.300 nan 0.000 0.512 286 S N -1.651 114.031 115.700 -0.030 0.000 2.712 286 S HA 0.579 5.089 4.470 0.067 0.000 0.279 286 S C -1.044 173.529 174.600 -0.045 0.000 1.025 286 S CA -0.854 57.337 58.200 -0.015 0.000 0.861 286 S CB 1.381 64.567 63.200 -0.023 0.000 1.091 286 S HN 0.068 nan 8.310 nan 0.000 0.457 287 S N 0.872 116.578 115.700 0.011 0.000 2.550 287 S HA 0.741 5.251 4.470 0.067 0.000 0.270 287 S C -2.309 172.316 174.600 0.042 0.000 1.145 287 S CA -1.085 57.150 58.200 0.059 0.000 0.852 287 S CB 1.744 65.025 63.200 0.134 0.000 1.119 287 S HN 0.678 nan 8.310 nan 0.000 0.465 288 P HA -0.019 nan 4.420 nan 0.000 0.226 288 P C 0.407 177.580 177.300 -0.212 0.000 1.153 288 P CA 1.142 64.178 63.100 -0.106 0.000 0.777 288 P CB -0.148 31.457 31.700 -0.157 0.000 0.794 289 H N -0.554 118.462 119.070 -0.090 0.000 2.551 289 H HA 0.397 4.993 4.556 0.067 0.000 0.266 289 H C 1.313 176.458 175.328 -0.306 0.000 0.977 289 H CA 0.973 56.881 56.048 -0.233 0.000 1.163 289 H CB 0.018 29.655 29.762 -0.209 0.000 1.381 289 H HN 0.260 nan 8.280 nan 0.000 0.581 290 G N -0.646 108.131 108.800 -0.039 0.000 2.353 290 G HA2 0.012 4.012 3.960 0.067 0.000 0.308 290 G HA3 0.012 4.012 3.960 0.067 0.000 0.308 290 G C -1.451 173.469 174.900 0.032 0.000 1.418 290 G CA -1.188 43.896 45.100 -0.026 0.000 0.966 290 G HN -0.091 nan 8.290 nan 0.000 0.638 291 K N 1.140 121.566 120.400 0.044 0.000 2.326 291 K HA 0.294 4.654 4.320 0.067 0.000 0.275 291 K C 0.065 176.721 176.600 0.092 0.000 1.018 291 K CA 0.145 56.471 56.287 0.064 0.000 0.962 291 K CB 0.438 32.974 32.500 0.060 0.000 0.953 291 K HN 0.671 nan 8.250 nan 0.000 0.475 292 D N 1.411 121.876 120.400 0.108 0.000 2.697 292 D HA -0.220 4.460 4.640 0.067 0.000 0.235 292 D C -0.436 175.958 176.300 0.157 0.000 1.167 292 D CA 0.747 54.833 54.000 0.142 0.000 0.656 292 D CB -1.156 39.717 40.800 0.121 0.000 1.025 292 D HN 0.332 nan 8.370 nan 0.000 0.419 293 L N 0.384 121.682 121.223 0.126 0.000 2.260 293 L HA 0.207 4.587 4.340 0.067 0.000 0.289 293 L C 1.316 178.184 176.870 -0.002 0.000 1.057 293 L CA -0.794 54.101 54.840 0.091 0.000 0.811 293 L CB 1.086 43.191 42.059 0.077 0.000 1.184 293 L HN -0.002 nan 8.230 nan 0.000 0.429 294 L N 2.325 123.525 121.223 -0.038 0.000 2.888 294 L HA -0.291 4.089 4.340 0.067 0.000 0.410 294 L C -0.367 176.137 176.870 -0.610 0.000 0.695 294 L CA 1.738 56.335 54.840 -0.404 0.000 3.192 294 L CB -1.638 39.897 42.059 -0.874 0.000 0.613 294 L HN 0.466 nan 8.230 nan 0.000 0.765 295 F N -0.669 119.481 119.950 0.334 0.000 2.613 295 F HA 0.549 5.116 4.527 0.067 0.000 0.310 295 F C 0.721 176.740 175.800 0.365 0.000 1.085 295 F CA -1.338 56.950 58.000 0.481 0.000 0.945 295 F CB 1.210 40.507 39.000 0.495 0.000 1.298 295 F HN -0.280 nan 8.300 nan 0.000 0.455 296 K N 1.183 121.885 120.400 0.504 0.000 2.382 296 K HA 0.077 4.437 4.320 0.067 0.000 0.275 296 K C -0.019 176.719 176.600 0.229 0.000 1.009 296 K CA -0.167 56.262 56.287 0.237 0.000 0.970 296 K CB 0.648 33.260 32.500 0.187 0.000 0.934 296 K HN 0.526 nan 8.250 nan 0.000 0.479 297 D N 0.587 121.083 120.400 0.161 0.000 2.312 297 D HA -0.106 4.574 4.640 0.067 0.000 0.211 297 D C 1.531 177.847 176.300 0.027 0.000 0.964 297 D CA 1.104 55.174 54.000 0.116 0.000 0.877 297 D CB 0.080 40.930 40.800 0.084 0.000 0.924 297 D HN 0.513 nan 8.370 nan 0.000 0.515 298 S N -0.349 115.391 115.700 0.067 0.000 2.561 298 S HA 0.235 4.745 4.470 0.067 0.000 0.225 298 S C 1.124 175.713 174.600 -0.017 0.000 0.977 298 S CA -0.146 58.113 58.200 0.098 0.000 0.926 298 S CB -0.015 63.318 63.200 0.221 0.000 0.769 298 S HN 0.192 nan 8.310 nan 0.000 0.533 299 A N 1.018 123.607 122.820 -0.385 0.000 2.448 299 A HA 0.450 4.810 4.320 0.067 0.000 0.239 299 A C 0.593 177.481 177.584 -1.161 0.000 1.080 299 A CA 0.120 51.506 52.037 -1.085 0.000 0.779 299 A CB 0.019 18.171 19.000 -1.413 0.000 1.026 299 A HN 0.570 nan 8.150 nan 0.000 0.499 300 H N -1.172 117.027 119.070 -1.452 0.000 3.622 300 H HA 0.418 5.014 4.556 0.066 0.000 0.259 300 H C 0.717 175.283 175.328 -1.270 0.000 1.145 300 H CA 0.691 56.113 56.048 -1.044 0.000 1.178 300 H CB 1.030 30.486 29.762 -0.510 0.000 1.542 300 H HN 1.059 nan 8.280 nan 0.000 0.586 301 G N -0.846 106.815 108.800 -1.898 0.000 2.340 301 G HA2 0.371 4.371 3.960 0.067 0.000 0.299 301 G HA3 0.371 4.371 3.960 0.067 0.000 0.299 301 G C -1.973 172.184 174.900 -1.238 0.000 1.291 301 G CA -0.821 43.378 45.100 -1.501 0.000 0.841 301 G HN -0.040 nan 8.290 nan 0.000 0.500 302 F N -0.192 119.801 119.950 0.073 0.000 2.556 302 F HA 0.760 5.326 4.527 0.066 0.000 0.314 302 F C 0.028 176.262 175.800 0.723 0.000 1.106 302 F CA -0.857 57.371 58.000 0.381 0.000 0.911 302 F CB 2.278 41.501 39.000 0.371 0.000 1.190 302 F HN 0.270 nan 8.300 nan 0.000 0.448 303 L N 2.651 124.337 121.223 0.770 0.000 2.365 303 L HA 0.481 4.861 4.340 0.067 0.000 0.273 303 L C -0.189 176.671 176.870 -0.016 0.000 1.000 303 L CA -1.014 54.085 54.840 0.432 0.000 0.819 303 L CB 2.217 44.556 42.059 0.468 0.000 1.284 303 L HN 0.538 nan 8.230 nan 0.000 0.418 304 K N 2.018 121.969 120.400 -0.748 0.000 2.379 304 K HA 0.306 4.666 4.320 0.067 0.000 0.284 304 K C -0.776 175.444 176.600 -0.634 0.000 1.044 304 K CA -0.414 55.261 56.287 -1.021 0.000 0.974 304 K CB 1.024 32.584 32.500 -1.566 0.000 0.962 304 K HN 0.333 nan 8.250 nan 0.000 0.474 305 V N 7.386 126.940 119.914 -0.601 0.000 2.530 305 V HA 0.165 4.325 4.120 0.067 0.000 0.282 305 V C -2.031 173.682 176.094 -0.634 0.000 1.048 305 V CA -1.892 59.898 62.300 -0.851 0.000 0.997 305 V CB 1.109 32.550 31.823 -0.638 0.000 0.987 305 V HN 0.852 nan 8.190 nan 0.000 0.477 306 P HA 0.064 nan 4.420 nan 0.000 0.265 306 P C -1.745 175.406 177.300 -0.248 0.000 1.187 306 P CA -0.849 62.052 63.100 -0.331 0.000 0.766 306 P CB 0.164 31.731 31.700 -0.223 0.000 0.820 307 P HA -0.155 nan 4.420 nan 0.000 0.221 307 P C 1.133 178.378 177.300 -0.092 0.000 1.145 307 P CA 1.323 64.348 63.100 -0.125 0.000 0.795 307 P CB 0.263 31.910 31.700 -0.089 0.000 0.775 308 R N -0.888 119.565 120.500 -0.077 0.000 2.310 308 R HA 0.182 4.562 4.340 0.067 0.000 0.202 308 R C 0.823 177.095 176.300 -0.046 0.000 0.933 308 R CA -0.282 55.789 56.100 -0.048 0.000 1.054 308 R CB -0.427 29.856 30.300 -0.029 0.000 0.985 308 R HN 0.218 nan 8.270 nan 0.000 0.489 309 M N 1.868 121.423 119.600 -0.075 0.000 2.200 309 M HA -0.012 4.508 4.480 0.067 0.000 0.355 309 M C -0.612 175.654 176.300 -0.057 0.000 1.283 309 M CA 0.268 55.534 55.300 -0.057 0.000 1.124 309 M CB 0.885 33.421 32.600 -0.107 0.000 1.625 309 M HN 0.060 nan 8.290 nan 0.000 0.463 310 D N 3.135 123.526 120.400 -0.015 0.000 2.340 310 D HA 0.599 5.279 4.640 0.067 0.000 0.240 310 D C 0.650 176.940 176.300 -0.018 0.000 1.001 310 D CA -0.454 53.541 54.000 -0.008 0.000 0.888 310 D CB 1.317 42.125 40.800 0.014 0.000 1.310 310 D HN 0.623 nan 8.370 nan 0.000 0.474 311 A N 2.310 125.108 122.820 -0.037 0.000 1.940 311 A HA -0.325 4.035 4.320 0.067 0.000 0.221 311 A C 1.925 179.475 177.584 -0.058 0.000 1.190 311 A CA 1.923 53.937 52.037 -0.039 0.000 0.647 311 A CB -0.812 18.149 19.000 -0.064 0.000 0.821 311 A HN 0.689 nan 8.150 nan 0.000 0.457 312 K N -1.634 118.616 120.400 -0.251 0.000 2.211 312 K HA 0.066 4.426 4.320 0.067 0.000 0.203 312 K C 2.059 178.667 176.600 0.012 0.000 1.050 312 K CA 1.208 57.416 56.287 -0.132 0.000 0.945 312 K CB -0.152 32.226 32.500 -0.203 0.000 0.732 312 K HN 0.610 nan 8.250 nan 0.000 0.451 313 M N -0.756 118.863 119.600 0.032 0.000 2.288 313 M HA -0.127 4.393 4.480 0.067 0.000 0.266 313 M C 1.632 178.016 176.300 0.141 0.000 1.072 313 M CA 1.347 56.688 55.300 0.069 0.000 1.132 313 M CB 0.064 32.698 32.600 0.056 0.000 1.386 313 M HN 0.128 nan 8.290 nan 0.000 0.432 314 Y N 0.984 121.301 120.300 0.028 0.000 2.184 314 Y HA -0.131 4.458 4.550 0.066 0.000 0.290 314 Y C 1.848 177.792 175.900 0.073 0.000 1.129 314 Y CA 1.613 59.768 58.100 0.093 0.000 1.144 314 Y CB -0.333 38.194 38.460 0.112 0.000 0.995 314 Y HN 0.134 nan 8.280 nan 0.000 0.513 315 L N -0.692 120.622 121.223 0.151 0.000 2.056 315 L HA 0.062 4.442 4.340 0.067 0.000 0.207 315 L C 1.090 177.965 176.870 0.008 0.000 1.078 315 L CA 0.936 55.806 54.840 0.050 0.000 0.749 315 L CB -1.052 41.174 42.059 0.278 0.000 0.901 315 L HN 0.398 nan 8.230 nan 0.000 0.433 316 G N -2.546 106.288 108.800 0.057 0.000 2.697 316 G HA2 -0.274 3.726 3.960 0.067 0.000 0.686 316 G HA3 -0.274 3.726 3.960 0.067 0.000 0.686 316 G C -0.241 174.735 174.900 0.127 0.000 1.179 316 G CA -0.158 44.977 45.100 0.058 0.000 0.765 316 G HN 0.041 nan 8.290 nan 0.000 0.649 317 Y N 1.287 121.586 120.300 -0.001 0.000 2.102 317 Y HA -0.230 4.361 4.550 0.070 0.000 0.280 317 Y C 2.586 178.483 175.900 -0.006 0.000 1.178 317 Y CA 3.210 61.304 58.100 -0.009 0.000 1.146 317 Y CB -0.166 38.286 38.460 -0.013 0.000 0.968 317 Y HN 0.782 nan 8.280 nan 0.000 0.504 318 E N -0.981 119.204 120.200 -0.025 0.000 2.023 318 E HA -0.253 4.137 4.350 0.067 0.000 0.196 318 E C 2.076 178.613 176.600 -0.105 0.000 1.003 318 E CA 1.854 58.194 56.400 -0.100 0.000 0.809 318 E CB -1.106 28.641 29.700 0.079 0.000 0.755 318 E HN 0.653 nan 8.360 nan 0.000 0.449 319 Y N 0.787 121.005 120.300 -0.136 0.000 2.165 319 Y HA -0.227 4.365 4.550 0.070 0.000 0.286 319 Y C 2.137 177.907 175.900 -0.217 0.000 1.155 319 Y CA 1.114 59.120 58.100 -0.157 0.000 1.164 319 Y CB -0.326 38.049 38.460 -0.142 0.000 0.978 319 Y HN -0.111 nan 8.280 nan 0.000 0.513 320 V N -0.495 119.279 119.914 -0.233 0.000 2.295 320 V HA -0.343 3.817 4.120 0.067 0.000 0.246 320 V C 2.291 178.131 176.094 -0.423 0.000 1.049 320 V CA 2.455 64.538 62.300 -0.361 0.000 1.024 320 V CB -1.044 30.690 31.823 -0.149 0.000 0.648 320 V HN 0.489 nan 8.190 nan 0.000 0.447 321 T N 0.325 114.645 114.554 -0.390 0.000 2.607 321 T HA -0.263 4.127 4.350 0.067 0.000 0.267 321 T C 2.021 176.503 174.700 -0.363 0.000 1.049 321 T CA 1.913 63.785 62.100 -0.379 0.000 1.162 321 T CB -0.591 68.015 68.868 -0.437 0.000 0.863 321 T HN 0.601 nan 8.240 nan 0.000 0.424 322 A N 2.169 124.768 122.820 -0.369 0.000 1.852 322 A HA -0.169 4.191 4.320 0.067 0.000 0.217 322 A C 2.228 179.562 177.584 -0.418 0.000 1.215 322 A CA 1.910 53.733 52.037 -0.356 0.000 0.641 322 A CB -1.029 17.763 19.000 -0.346 0.000 0.838 322 A HN 0.408 nan 8.150 nan 0.000 0.450 323 I N -0.164 120.057 120.570 -0.582 0.000 2.087 323 I HA -0.296 3.914 4.170 0.067 0.000 0.240 323 I C 2.636 178.478 176.117 -0.458 0.000 1.054 323 I CA 1.865 62.812 61.300 -0.589 0.000 1.311 323 I CB -1.677 35.770 38.000 -0.921 0.000 1.024 323 I HN 0.372 nan 8.210 nan 0.000 0.402 324 R N 0.734 120.960 120.500 -0.457 0.000 2.103 324 R HA -0.208 4.173 4.340 0.067 0.000 0.234 324 R C 2.016 178.129 176.300 -0.310 0.000 1.132 324 R CA 1.646 57.567 56.100 -0.299 0.000 0.925 324 R CB -0.980 29.182 30.300 -0.230 0.000 0.842 324 R HN 0.472 nan 8.270 nan 0.000 0.430 325 N N 1.029 119.513 118.700 -0.360 0.000 2.060 325 N HA -0.184 4.596 4.740 0.067 0.000 0.195 325 N C 1.968 177.070 175.510 -0.681 0.000 1.028 325 N CA 1.236 53.980 53.050 -0.510 0.000 0.861 325 N CB -0.448 37.790 38.487 -0.416 0.000 1.029 325 N HN 0.236 nan 8.380 nan 0.000 0.428 326 L N 0.593 121.556 121.223 -0.434 0.000 2.056 326 L HA -0.090 4.290 4.340 0.067 0.000 0.207 326 L C 2.396 179.124 176.870 -0.237 0.000 1.078 326 L CA 0.983 55.641 54.840 -0.302 0.000 0.749 326 L CB -0.170 41.788 42.059 -0.168 0.000 0.901 326 L HN 0.158 nan 8.230 nan 0.000 0.433 327 R N 0.025 120.402 120.500 -0.205 0.000 2.075 327 R HA -0.078 4.302 4.340 0.067 0.000 0.226 327 R C 1.971 178.194 176.300 -0.128 0.000 1.114 327 R CA 1.129 57.162 56.100 -0.112 0.000 0.972 327 R CB -0.255 30.017 30.300 -0.047 0.000 0.869 327 R HN 0.492 nan 8.270 nan 0.000 0.437 328 E N -0.872 119.211 120.200 -0.194 0.000 2.099 328 E HA 0.088 4.478 4.350 0.067 0.000 0.191 328 E C 0.756 177.226 176.600 -0.217 0.000 0.962 328 E CA 0.558 56.857 56.400 -0.168 0.000 0.826 328 E CB 0.195 29.813 29.700 -0.137 0.000 0.788 328 E HN 0.450 nan 8.360 nan 0.000 0.461 329 G N 1.695 110.238 108.800 -0.430 0.000 2.176 329 G HA2 -0.254 3.746 3.960 0.067 0.000 0.252 329 G HA3 -0.254 3.746 3.960 0.067 0.000 0.252 329 G C 0.123 174.942 174.900 -0.134 0.000 1.024 329 G CA 0.556 45.408 45.100 -0.413 0.000 0.755 329 G HN 0.198 nan 8.290 nan 0.000 0.507 330 T N 0.870 115.331 114.554 -0.154 0.000 2.992 330 T HA 0.411 4.801 4.350 0.067 0.000 0.299 330 T C 0.458 175.136 174.700 -0.037 0.000 1.027 330 T CA 0.012 62.072 62.100 -0.067 0.000 1.001 330 T CB 0.384 69.211 68.868 -0.068 0.000 1.005 330 T HN 0.394 nan 8.240 nan 0.000 0.599 331 c N 6.541 125.152 118.600 0.019 0.000 2.303 331 c HA 0.524 5.134 4.570 0.067 0.000 0.326 331 c C -1.392 172.707 174.090 0.016 0.000 1.285 331 c CA -1.680 54.670 56.329 0.035 0.000 1.675 331 c CB 0.556 43.118 42.510 0.087 0.000 2.289 331 c HN 0.656 nan 8.230 nan 0.000 0.512 332 P HA 0.167 nan 4.420 nan 0.000 0.276 332 P C 0.312 177.616 177.300 0.006 0.000 1.230 332 P CA 0.256 63.358 63.100 0.004 0.000 0.776 332 P CB 0.922 32.623 31.700 0.003 0.000 0.888 333 E N 2.009 122.212 120.200 0.005 0.000 2.442 333 E HA 0.034 4.424 4.350 0.067 0.000 0.195 333 E C 0.650 177.253 176.600 0.006 0.000 1.030 333 E CA -0.082 56.321 56.400 0.005 0.000 0.869 333 E CB -0.683 29.019 29.700 0.004 0.000 0.857 333 E HN 0.486 nan 8.360 nan 0.000 0.505 334 A N 2.828 125.651 122.820 0.006 0.000 2.644 334 A HA -0.006 4.354 4.320 0.067 0.000 0.230 334 A C -1.178 176.412 177.584 0.009 0.000 1.080 334 A CA -0.070 51.971 52.037 0.007 0.000 0.773 334 A CB -0.333 18.672 19.000 0.008 0.000 1.007 334 A HN 0.083 nan 8.150 nan 0.000 0.512 335 P HA -0.166 nan 4.420 nan 0.000 0.218 335 P C 1.077 178.386 177.300 0.014 0.000 1.152 335 P CA 2.302 65.409 63.100 0.012 0.000 0.857 335 P CB 0.043 31.751 31.700 0.013 0.000 0.787 336 T N -3.091 111.472 114.554 0.015 0.000 7.058 336 T HA -0.176 4.214 4.350 0.067 0.000 0.289 336 T C 0.732 175.445 174.700 0.022 0.000 2.142 336 T CA 1.646 63.756 62.100 0.018 0.000 3.531 336 T CB -1.907 66.971 68.868 0.017 0.000 1.423 336 T HN 0.459 nan 8.240 nan 0.000 1.040 337 D N -0.330 120.083 120.400 0.022 0.000 2.423 337 D HA 0.267 4.948 4.640 0.067 0.000 0.208 337 D C 0.573 176.888 176.300 0.026 0.000 1.068 337 D CA 0.127 54.141 54.000 0.024 0.000 0.860 337 D CB 0.027 40.841 40.800 0.023 0.000 0.992 337 D HN 0.429 nan 8.370 nan 0.000 0.504 338 E N 0.350 120.565 120.200 0.023 0.000 2.249 338 E HA 0.248 4.638 4.350 0.067 0.000 0.280 338 E C -0.816 175.800 176.600 0.026 0.000 1.016 338 E CA -0.691 55.723 56.400 0.024 0.000 0.830 338 E CB 1.059 30.771 29.700 0.021 0.000 1.081 338 E HN 0.091 nan 8.360 nan 0.000 0.395 339 c N 6.062 124.680 118.600 0.030 0.000 2.590 339 c HA 0.075 4.685 4.570 0.067 0.000 0.411 339 c C 0.633 174.738 174.090 0.024 0.000 1.420 339 c CA -0.372 55.976 56.329 0.032 0.000 1.643 339 c CB -0.706 41.828 42.510 0.040 0.000 2.528 339 c HN 0.528 nan 8.230 nan 0.000 0.606 340 K N 5.106 125.518 120.400 0.021 0.000 2.276 340 K HA 0.207 4.567 4.320 0.067 0.000 0.259 340 K C -1.794 174.811 176.600 0.009 0.000 1.001 340 K CA -0.664 55.631 56.287 0.013 0.000 0.927 340 K CB 0.094 32.602 32.500 0.014 0.000 0.969 340 K HN 0.515 nan 8.250 nan 0.000 0.490 341 P HA -0.024 nan 4.420 nan 0.000 0.268 341 P C -0.355 176.938 177.300 -0.011 0.000 1.208 341 P CA -0.116 62.974 63.100 -0.018 0.000 0.777 341 P CB 0.444 32.122 31.700 -0.037 0.000 0.875 342 V N 4.298 124.205 119.914 -0.012 0.000 2.353 342 V HA 0.090 4.251 4.120 0.067 0.000 0.264 342 V C 1.028 177.136 176.094 0.022 0.000 1.049 342 V CA -0.254 62.060 62.300 0.023 0.000 0.896 342 V CB -0.071 31.804 31.823 0.086 0.000 1.025 342 V HN 0.427 nan 8.190 nan 0.000 0.475 343 K N 5.642 126.050 120.400 0.012 0.000 2.349 343 K HA 0.120 4.480 4.320 0.067 0.000 0.289 343 K C -0.332 176.303 176.600 0.059 0.000 1.064 343 K CA -0.143 56.153 56.287 0.016 0.000 0.947 343 K CB 0.862 33.352 32.500 -0.016 0.000 1.007 343 K HN 0.649 nan 8.250 nan 0.000 0.478 344 W N 4.210 125.451 121.300 -0.098 0.000 2.376 344 W HA 0.191 4.891 4.660 0.067 0.000 0.322 344 W C -0.457 176.036 176.519 -0.045 0.000 1.160 344 W CA -0.946 56.367 57.345 -0.054 0.000 1.218 344 W CB 1.389 30.834 29.460 -0.025 0.000 1.205 344 W HN 0.468 nan 8.180 nan 0.000 0.559 345 c N 5.653 124.121 118.600 -0.221 0.000 2.347 345 c HA 0.722 5.332 4.570 0.067 0.000 0.353 345 c C 0.340 174.462 174.090 0.053 0.000 1.273 345 c CA -0.210 56.062 56.329 -0.095 0.000 1.861 345 c CB -0.823 41.562 42.510 -0.207 0.000 2.420 345 c HN 0.578 nan 8.230 nan 0.000 0.542 346 A N 5.440 128.319 122.820 0.098 0.000 2.317 346 A HA 0.690 5.050 4.320 0.067 0.000 0.327 346 A C -0.038 177.578 177.584 0.053 0.000 1.178 346 A CA -0.553 51.558 52.037 0.124 0.000 0.817 346 A CB 0.627 19.707 19.000 0.133 0.000 1.189 346 A HN 1.139 nan 8.150 nan 0.000 0.489 347 L N 0.950 122.201 121.223 0.047 0.000 3.017 347 L HA 0.541 4.921 4.340 0.067 0.000 0.255 347 L C 0.177 177.075 176.870 0.048 0.000 1.247 347 L CA -0.004 54.847 54.840 0.019 0.000 1.038 347 L CB -0.987 41.056 42.059 -0.027 0.000 1.380 347 L HN 0.745 nan 8.230 nan 0.000 0.548 348 S N -3.749 111.999 115.700 0.080 0.000 2.614 348 S HA 0.274 4.784 4.470 0.067 0.000 0.280 348 S C 0.485 175.173 174.600 0.147 0.000 1.111 348 S CA -0.444 57.824 58.200 0.113 0.000 0.847 348 S CB 0.473 63.750 63.200 0.129 0.000 1.079 348 S HN 0.225 nan 8.310 nan 0.000 0.452 349 H N 1.643 120.726 119.070 0.022 0.000 2.325 349 H HA -0.159 4.437 4.556 0.067 0.000 0.293 349 H C 1.779 177.060 175.328 -0.079 0.000 1.106 349 H CA 3.005 59.024 56.048 -0.048 0.000 1.247 349 H CB -0.326 29.375 29.762 -0.100 0.000 1.359 349 H HN 0.761 nan 8.280 nan 0.000 0.488 350 H N -0.233 118.856 119.070 0.031 0.000 2.423 350 H HA -0.049 4.547 4.556 0.067 0.000 0.297 350 H C 2.172 177.499 175.328 -0.002 0.000 1.075 350 H CA 1.275 57.304 56.048 -0.032 0.000 1.342 350 H CB 0.150 29.923 29.762 0.018 0.000 1.395 350 H HN 0.584 nan 8.280 nan 0.000 0.530 351 E N 0.421 120.708 120.200 0.145 0.000 2.152 351 E HA -0.128 4.262 4.350 0.067 0.000 0.192 351 E C 2.332 178.986 176.600 0.089 0.000 0.983 351 E CA 0.181 56.656 56.400 0.124 0.000 0.818 351 E CB 0.274 30.051 29.700 0.128 0.000 0.758 351 E HN 0.112 nan 8.360 nan 0.000 0.467 352 R N 0.911 121.441 120.500 0.050 0.000 2.062 352 R HA -0.078 4.302 4.340 0.067 0.000 0.231 352 R C 2.160 178.443 176.300 -0.027 0.000 1.136 352 R CA 1.232 57.347 56.100 0.026 0.000 0.948 352 R CB -0.607 29.711 30.300 0.030 0.000 0.845 352 R HN 0.123 nan 8.270 nan 0.000 0.430 353 L N 0.654 121.808 121.223 -0.115 0.000 2.079 353 L HA -0.180 4.200 4.340 0.067 0.000 0.210 353 L C 2.591 179.428 176.870 -0.056 0.000 1.081 353 L CA 1.929 56.688 54.840 -0.134 0.000 0.752 353 L CB -0.505 41.408 42.059 -0.243 0.000 0.896 353 L HN 0.296 nan 8.230 nan 0.000 0.433 354 K N -0.504 119.899 120.400 0.006 0.000 2.103 354 K HA -0.198 4.162 4.320 0.067 0.000 0.204 354 K C 2.356 178.985 176.600 0.049 0.000 1.052 354 K CA 1.448 57.768 56.287 0.055 0.000 0.945 354 K CB -0.232 32.340 32.500 0.120 0.000 0.722 354 K HN 0.338 nan 8.250 nan 0.000 0.443 355 c N 1.465 120.105 118.600 0.068 0.000 2.453 355 c HA -0.102 4.508 4.570 0.067 0.000 0.277 355 c C 2.067 176.141 174.090 -0.027 0.000 1.262 355 c CA 1.265 57.649 56.329 0.091 0.000 1.718 355 c CB -0.884 41.690 42.510 0.107 0.000 2.031 355 c HN 0.569 nan 8.230 nan 0.000 0.480 356 D N 0.370 120.736 120.400 -0.056 0.000 2.106 356 D HA -0.159 4.521 4.640 0.067 0.000 0.191 356 D C 2.150 178.351 176.300 -0.166 0.000 0.997 356 D CA 1.532 55.472 54.000 -0.101 0.000 0.834 356 D CB -0.571 40.180 40.800 -0.083 0.000 0.956 356 D HN 0.676 nan 8.370 nan 0.000 0.448 357 E N -0.598 119.488 120.200 -0.191 0.000 2.013 357 E HA -0.205 4.185 4.350 0.067 0.000 0.202 357 E C 1.992 178.265 176.600 -0.545 0.000 1.018 357 E CA 1.076 57.285 56.400 -0.319 0.000 0.834 357 E CB -0.252 29.264 29.700 -0.306 0.000 0.770 357 E HN 0.296 nan 8.360 nan 0.000 0.459 358 W N 1.549 122.241 121.300 -1.014 0.000 2.290 358 W HA -0.284 4.417 4.660 0.068 0.000 0.311 358 W C 2.602 178.756 176.519 -0.609 0.000 1.238 358 W CA 2.007 58.634 57.345 -1.197 0.000 1.255 358 W CB -1.117 27.943 29.460 -0.667 0.000 1.145 358 W HN 0.044 nan 8.180 nan 0.000 0.506 359 S N -0.401 115.065 115.700 -0.390 0.000 2.359 359 S HA -0.218 4.292 4.470 0.067 0.000 0.223 359 S C 1.971 176.404 174.600 -0.278 0.000 1.039 359 S CA 2.380 60.344 58.200 -0.394 0.000 1.042 359 S CB -0.848 62.194 63.200 -0.263 0.000 0.915 359 S HN 0.070 nan 8.310 nan 0.000 0.439 360 V N 3.007 122.782 119.914 -0.232 0.000 2.255 360 V HA -0.175 3.985 4.120 0.067 0.000 0.247 360 V C 2.354 178.367 176.094 -0.136 0.000 1.051 360 V CA 2.063 64.267 62.300 -0.160 0.000 1.018 360 V CB -0.853 30.885 31.823 -0.142 0.000 0.641 360 V HN 0.550 nan 8.190 nan 0.000 0.445 361 N N 0.657 119.224 118.700 -0.221 0.000 2.430 361 N HA -0.131 4.649 4.740 0.067 0.000 0.186 361 N C 1.905 177.469 175.510 0.090 0.000 1.032 361 N CA 1.712 54.679 53.050 -0.140 0.000 0.893 361 N CB -0.103 38.086 38.487 -0.497 0.000 0.957 361 N HN 0.672 nan 8.380 nan 0.000 0.442 362 S N -0.284 115.416 115.700 0.001 0.000 2.548 362 S HA 0.057 4.567 4.470 0.067 0.000 0.215 362 S C 0.695 175.334 174.600 0.066 0.000 0.976 362 S CA -0.260 58.024 58.200 0.140 0.000 0.908 362 S CB -0.033 63.116 63.200 -0.086 0.000 0.781 362 S HN 0.002 nan 8.310 nan 0.000 0.519 363 V N 1.630 121.553 119.914 0.014 0.000 5.881 363 V HA -0.110 4.050 4.120 0.067 0.000 0.227 363 V C 1.620 177.704 176.094 -0.016 0.000 0.683 363 V CA 0.582 62.885 62.300 0.004 0.000 0.747 363 V CB -2.719 29.128 31.823 0.041 0.000 0.784 363 V HN 1.134 nan 8.190 nan 0.000 0.430 364 G N 1.501 110.270 108.800 -0.053 0.000 2.640 364 G HA2 -0.366 3.634 3.960 0.067 0.000 0.226 364 G HA3 -0.366 3.634 3.960 0.067 0.000 0.226 364 G C 0.963 175.819 174.900 -0.072 0.000 1.222 364 G CA 0.472 45.539 45.100 -0.054 0.000 0.729 364 G HN 0.621 nan 8.290 nan 0.000 0.516 365 K N 0.453 120.818 120.400 -0.058 0.000 2.052 365 K HA -0.064 4.296 4.320 0.067 0.000 0.215 365 K C 1.509 178.025 176.600 -0.141 0.000 1.053 365 K CA 1.509 57.758 56.287 -0.063 0.000 0.934 365 K CB -0.347 32.145 32.500 -0.014 0.000 0.717 365 K HN 0.523 nan 8.250 nan 0.000 0.450 366 I N 1.414 121.811 120.570 -0.289 0.000 2.498 366 I HA 0.184 4.394 4.170 0.067 0.000 0.301 366 I C 0.474 176.394 176.117 -0.328 0.000 0.984 366 I CA -0.260 60.768 61.300 -0.453 0.000 1.204 366 I CB 1.609 38.931 38.000 -1.130 0.000 1.362 366 I HN 0.131 nan 8.210 nan 0.000 0.471 367 E N 3.249 123.314 120.200 -0.225 0.000 2.431 367 E HA 0.655 5.045 4.350 0.067 0.000 0.268 367 E C -1.528 175.029 176.600 -0.072 0.000 0.953 367 E CA -0.553 55.767 56.400 -0.134 0.000 0.810 367 E CB 2.455 32.110 29.700 -0.075 0.000 1.369 367 E HN 0.503 nan 8.360 nan 0.000 0.440 368 c N 0.412 118.994 118.600 -0.031 0.000 3.090 368 c HA 0.767 5.377 4.570 0.067 0.000 0.305 368 c C -0.857 173.245 174.090 0.020 0.000 1.292 368 c CA -0.642 55.702 56.329 0.026 0.000 1.482 368 c CB 1.451 43.973 42.510 0.021 0.000 1.897 368 c HN 0.446 nan 8.230 nan 0.000 0.469 369 V N 1.400 121.337 119.914 0.038 0.000 2.851 369 V HA 0.580 4.740 4.120 0.067 0.000 0.307 369 V C -0.375 175.733 176.094 0.023 0.000 1.129 369 V CA -0.262 62.047 62.300 0.016 0.000 0.932 369 V CB 2.151 33.971 31.823 -0.005 0.000 1.024 369 V HN 0.947 nan 8.190 nan 0.000 0.426 370 S N 2.011 117.721 115.700 0.017 0.000 2.608 370 S HA 0.941 5.451 4.470 0.067 0.000 0.291 370 S C -0.111 174.489 174.600 0.001 0.000 1.146 370 S CA -0.138 58.074 58.200 0.020 0.000 1.043 370 S CB 1.791 65.009 63.200 0.030 0.000 1.037 370 S HN 1.306 nan 8.310 nan 0.000 0.520 371 A N 0.866 123.683 122.820 -0.005 0.000 2.574 371 A HA 0.545 4.905 4.320 0.067 0.000 0.297 371 A C 0.478 178.052 177.584 -0.018 0.000 1.062 371 A CA -0.586 51.439 52.037 -0.021 0.000 0.686 371 A CB 0.967 19.940 19.000 -0.045 0.000 1.285 371 A HN 0.821 nan 8.150 nan 0.000 0.403 372 E N 0.205 120.394 120.200 -0.019 0.000 2.077 372 E HA -0.068 4.322 4.350 0.067 0.000 0.193 372 E C 0.776 177.362 176.600 -0.022 0.000 0.989 372 E CA 1.851 58.242 56.400 -0.014 0.000 0.800 372 E CB 0.108 29.800 29.700 -0.012 0.000 0.746 372 E HN 0.866 nan 8.360 nan 0.000 0.452 373 T N -4.746 109.781 114.554 -0.044 0.000 2.864 373 T HA 0.230 4.620 4.350 0.067 0.000 0.299 373 T C 0.843 175.462 174.700 -0.136 0.000 1.166 373 T CA -0.304 61.755 62.100 -0.068 0.000 1.007 373 T CB 1.489 70.330 68.868 -0.044 0.000 1.219 373 T HN -0.192 nan 8.240 nan 0.000 0.506 374 T N 1.238 115.657 114.554 -0.226 0.000 2.592 374 T HA -0.171 4.219 4.350 0.067 0.000 0.267 374 T C 1.704 176.189 174.700 -0.359 0.000 1.060 374 T CA 2.290 64.137 62.100 -0.422 0.000 1.167 374 T CB -0.552 67.759 68.868 -0.929 0.000 0.863 374 T HN 0.777 nan 8.240 nan 0.000 0.431 375 E N 0.826 120.867 120.200 -0.266 0.000 2.160 375 E HA -0.173 4.218 4.350 0.067 0.000 0.195 375 E C 1.995 178.531 176.600 -0.107 0.000 0.991 375 E CA 1.155 57.475 56.400 -0.133 0.000 0.810 375 E CB -0.252 29.435 29.700 -0.021 0.000 0.742 375 E HN 0.538 nan 8.360 nan 0.000 0.466 376 D N 0.679 121.020 120.400 -0.098 0.000 2.097 376 D HA -0.102 4.578 4.640 0.067 0.000 0.197 376 D C 2.100 178.342 176.300 -0.096 0.000 0.984 376 D CA 0.646 54.601 54.000 -0.075 0.000 0.826 376 D CB -0.559 40.208 40.800 -0.056 0.000 0.973 376 D HN 0.156 nan 8.370 nan 0.000 0.460 377 c N 0.843 119.366 118.600 -0.127 0.000 2.393 377 c HA -0.148 4.462 4.570 0.067 0.000 0.276 377 c C 2.905 176.896 174.090 -0.164 0.000 1.215 377 c CA 0.303 56.543 56.329 -0.147 0.000 1.743 377 c CB -1.035 41.367 42.510 -0.181 0.000 2.044 377 c HN 0.338 nan 8.230 nan 0.000 0.464 378 I N 1.085 121.548 120.570 -0.178 0.000 2.208 378 I HA -0.256 3.954 4.170 0.067 0.000 0.245 378 I C 2.718 178.755 176.117 -0.132 0.000 1.097 378 I CA 1.749 62.951 61.300 -0.164 0.000 1.363 378 I CB -0.649 37.263 38.000 -0.147 0.000 1.051 378 I HN 0.331 nan 8.210 nan 0.000 0.413 379 A N 0.641 123.398 122.820 -0.104 0.000 1.933 379 A HA -0.217 4.143 4.320 0.067 0.000 0.218 379 A C 2.349 179.881 177.584 -0.087 0.000 1.175 379 A CA 1.555 53.544 52.037 -0.080 0.000 0.628 379 A CB -0.418 18.550 19.000 -0.053 0.000 0.814 379 A HN 0.321 nan 8.150 nan 0.000 0.444 380 K N -0.480 119.864 120.400 -0.093 0.000 2.026 380 K HA -0.054 4.306 4.320 0.067 0.000 0.208 380 K C 1.790 178.312 176.600 -0.130 0.000 1.048 380 K CA 1.569 57.802 56.287 -0.090 0.000 0.929 380 K CB -0.360 32.090 32.500 -0.085 0.000 0.713 380 K HN 0.544 nan 8.250 nan 0.000 0.439 381 I N 0.845 121.317 120.570 -0.164 0.000 2.361 381 I HA -0.283 3.927 4.170 0.067 0.000 0.251 381 I C 2.345 178.318 176.117 -0.241 0.000 1.133 381 I CA 1.112 62.289 61.300 -0.204 0.000 1.413 381 I CB -0.188 37.681 38.000 -0.218 0.000 1.073 381 I HN 0.230 nan 8.210 nan 0.000 0.424 382 M N 1.017 120.497 119.600 -0.200 0.000 2.132 382 M HA -0.173 4.347 4.480 0.067 0.000 0.263 382 M C 1.307 177.445 176.300 -0.270 0.000 1.065 382 M CA 1.802 56.977 55.300 -0.208 0.000 1.122 382 M CB -0.477 32.050 32.600 -0.123 0.000 1.365 382 M HN 0.362 nan 8.290 nan 0.000 0.411 383 N N -0.403 118.195 118.700 -0.171 0.000 2.279 383 N HA 0.216 4.996 4.740 0.067 0.000 0.226 383 N C 0.782 176.261 175.510 -0.051 0.000 1.126 383 N CA 0.579 53.596 53.050 -0.054 0.000 0.846 383 N CB -0.011 38.502 38.487 0.042 0.000 1.050 383 N HN 0.374 nan 8.380 nan 0.000 0.502 384 G N 0.128 108.763 108.800 -0.276 0.000 2.184 384 G HA2 -0.388 3.612 3.960 0.067 0.000 0.264 384 G HA3 -0.388 3.612 3.960 0.067 0.000 0.264 384 G C 0.734 175.610 174.900 -0.039 0.000 0.975 384 G CA 0.533 45.551 45.100 -0.137 0.000 0.642 384 G HN 0.494 nan 8.290 nan 0.000 0.536 385 E N 0.201 120.378 120.200 -0.039 0.000 2.418 385 E HA 0.391 4.782 4.350 0.067 0.000 0.197 385 E C 1.278 177.849 176.600 -0.049 0.000 1.026 385 E CA 0.741 57.128 56.400 -0.023 0.000 0.862 385 E CB 0.056 29.748 29.700 -0.014 0.000 0.799 385 E HN 0.940 nan 8.360 nan 0.000 0.518 386 A N -0.208 122.560 122.820 -0.087 0.000 2.593 386 A HA 0.360 4.720 4.320 0.067 0.000 0.290 386 A C -0.769 176.730 177.584 -0.142 0.000 1.126 386 A CA -0.769 51.204 52.037 -0.107 0.000 0.695 386 A CB 1.296 20.216 19.000 -0.132 0.000 1.290 386 A HN -0.079 nan 8.150 nan 0.000 0.414 387 D N -0.682 119.624 120.400 -0.157 0.000 2.531 387 D HA 0.466 5.146 4.640 0.067 0.000 0.263 387 D C 0.524 176.675 176.300 -0.248 0.000 1.057 387 D CA 1.429 55.331 54.000 -0.163 0.000 0.909 387 D CB 1.172 41.920 40.800 -0.087 0.000 1.236 387 D HN 0.935 nan 8.370 nan 0.000 0.494 388 A N 0.518 123.094 122.820 -0.406 0.000 2.586 388 A HA 0.756 5.116 4.320 0.067 0.000 0.290 388 A C -1.460 175.390 177.584 -1.222 0.000 1.086 388 A CA -0.638 51.017 52.037 -0.637 0.000 0.665 388 A CB 1.745 20.439 19.000 -0.510 0.000 1.279 388 A HN 0.102 nan 8.150 nan 0.000 0.423 389 M N -0.811 118.139 119.600 -1.082 0.000 2.853 389 M HA 0.631 5.151 4.480 0.067 0.000 0.273 389 M C -1.158 174.905 176.300 -0.396 0.000 1.128 389 M CA -0.379 54.307 55.300 -1.023 0.000 0.814 389 M CB 1.400 33.625 32.600 -0.626 0.000 1.667 389 M HN 0.826 nan 8.290 nan 0.000 0.519 390 S N 1.508 117.139 115.700 -0.114 0.000 2.475 390 S HA 0.790 5.300 4.470 0.067 0.000 0.281 390 S C -0.904 173.694 174.600 -0.003 0.000 1.198 390 S CA -0.580 57.646 58.200 0.044 0.000 1.063 390 S CB 0.175 63.447 63.200 0.120 0.000 0.972 390 S HN 0.544 nan 8.310 nan 0.000 0.486 391 L N 3.268 124.495 121.223 0.007 0.000 2.333 391 L HA 0.574 4.954 4.340 0.067 0.000 0.263 391 L C -0.466 176.388 176.870 -0.028 0.000 1.014 391 L CA -1.186 53.649 54.840 -0.008 0.000 0.820 391 L CB 2.082 44.156 42.059 0.024 0.000 1.352 391 L HN 0.622 nan 8.230 nan 0.000 0.421 392 D N 0.015 120.382 120.400 -0.056 0.000 2.466 392 D HA 0.265 4.945 4.640 0.067 0.000 0.262 392 D C 1.154 177.528 176.300 0.124 0.000 1.177 392 D CA -0.148 53.768 54.000 -0.141 0.000 1.035 392 D CB 0.769 41.434 40.800 -0.225 0.000 1.105 392 D HN 0.534 nan 8.370 nan 0.000 0.551 393 G N -0.532 108.369 108.800 0.170 0.000 2.631 393 G HA2 -0.279 3.721 3.960 0.067 0.000 0.219 393 G HA3 -0.279 3.721 3.960 0.067 0.000 0.219 393 G C 1.461 176.578 174.900 0.363 0.000 1.214 393 G CA 1.351 46.624 45.100 0.288 0.000 0.785 393 G HN 0.665 nan 8.290 nan 0.000 0.596 394 G N 0.324 109.243 108.800 0.198 0.000 2.529 394 G HA2 -0.234 3.766 3.960 0.067 0.000 0.219 394 G HA3 -0.234 3.766 3.960 0.067 0.000 0.219 394 G C 1.718 176.601 174.900 -0.027 0.000 1.177 394 G CA 1.039 46.129 45.100 -0.016 0.000 0.773 394 G HN 0.434 nan 8.290 nan 0.000 0.573 395 F N 0.054 120.069 119.950 0.108 0.000 2.325 395 F HA 0.019 4.586 4.527 0.067 0.000 0.299 395 F C 2.783 178.604 175.800 0.035 0.000 1.090 395 F CA 0.174 58.200 58.000 0.044 0.000 1.392 395 F CB -0.012 38.982 39.000 -0.011 0.000 1.053 395 F HN -0.028 nan 8.300 nan 0.000 0.521 396 V N -0.463 119.604 119.914 0.256 0.000 2.343 396 V HA -0.340 3.820 4.120 0.067 0.000 0.247 396 V C 2.051 178.250 176.094 0.175 0.000 1.051 396 V CA 1.907 64.320 62.300 0.189 0.000 1.036 396 V CB -0.886 31.079 31.823 0.237 0.000 0.654 396 V HN 0.404 nan 8.190 nan 0.000 0.451 397 Y N 0.716 121.092 120.300 0.126 0.000 2.128 397 Y HA -0.244 4.346 4.550 0.067 0.000 0.284 397 Y C 2.233 178.044 175.900 -0.148 0.000 1.154 397 Y CA 1.702 59.825 58.100 0.039 0.000 1.149 397 Y CB -0.344 38.157 38.460 0.067 0.000 0.976 397 Y HN 0.189 nan 8.280 nan 0.000 0.505 398 I N 0.152 120.570 120.570 -0.253 0.000 2.179 398 I HA -0.319 3.891 4.170 0.067 0.000 0.242 398 I C 2.680 178.623 176.117 -0.290 0.000 1.088 398 I CA 1.331 62.439 61.300 -0.319 0.000 1.357 398 I CB -0.855 37.142 38.000 -0.006 0.000 1.051 398 I HN 0.331 nan 8.210 nan 0.000 0.409 399 A N 0.943 123.675 122.820 -0.147 0.000 1.978 399 A HA -0.138 4.222 4.320 0.067 0.000 0.220 399 A C 2.373 179.814 177.584 -0.239 0.000 1.170 399 A CA 1.892 53.840 52.037 -0.148 0.000 0.636 399 A CB -1.374 17.576 19.000 -0.084 0.000 0.810 399 A HN 0.494 nan 8.150 nan 0.000 0.448 400 G N -0.117 108.453 108.800 -0.384 0.000 2.484 400 G HA2 -0.222 3.778 3.960 0.067 0.000 0.215 400 G HA3 -0.222 3.778 3.960 0.067 0.000 0.215 400 G C 1.466 175.925 174.900 -0.735 0.000 1.219 400 G CA 0.903 45.617 45.100 -0.644 0.000 0.791 400 G HN 0.387 nan 8.290 nan 0.000 0.550 401 K N -0.075 119.770 120.400 -0.924 0.000 2.442 401 K HA -0.045 4.315 4.320 0.067 0.000 0.200 401 K C 1.824 178.245 176.600 -0.299 0.000 1.045 401 K CA 0.445 56.386 56.287 -0.576 0.000 0.937 401 K CB -0.552 31.582 32.500 -0.610 0.000 0.757 401 K HN 0.355 nan 8.250 nan 0.000 0.474 402 c N -0.161 118.282 118.600 -0.262 0.000 2.855 402 c HA 0.264 4.874 4.570 0.067 0.000 0.279 402 c C 1.341 175.361 174.090 -0.116 0.000 1.270 402 c CA 0.072 56.309 56.329 -0.153 0.000 1.702 402 c CB -0.601 41.828 42.510 -0.134 0.000 1.949 402 c HN 0.668 nan 8.230 nan 0.000 0.618 403 G N 1.010 109.741 108.800 -0.115 0.000 2.132 403 G HA2 -0.196 3.804 3.960 0.067 0.000 0.234 403 G HA3 -0.196 3.804 3.960 0.067 0.000 0.234 403 G C -0.094 174.773 174.900 -0.056 0.000 0.989 403 G CA -0.093 44.973 45.100 -0.056 0.000 0.676 403 G HN 0.495 nan 8.290 nan 0.000 0.522 404 L N -0.069 121.106 121.223 -0.081 0.000 2.387 404 L HA 0.836 5.216 4.340 0.067 0.000 0.266 404 L C 0.749 177.601 176.870 -0.031 0.000 1.059 404 L CA -1.234 53.560 54.840 -0.077 0.000 0.801 404 L CB 1.830 43.823 42.059 -0.111 0.000 1.223 404 L HN 0.315 nan 8.230 nan 0.000 0.456 405 V N -1.017 118.878 119.914 -0.032 0.000 2.789 405 V HA 0.565 4.725 4.120 0.067 0.000 0.311 405 V C -2.673 173.395 176.094 -0.044 0.000 1.073 405 V CA -2.243 60.058 62.300 0.001 0.000 0.921 405 V CB 1.675 33.512 31.823 0.024 0.000 1.009 405 V HN 0.546 nan 8.190 nan 0.000 0.426 406 P HA 0.207 nan 4.420 nan 0.000 0.271 406 P C 0.194 177.411 177.300 -0.138 0.000 1.233 406 P CA 0.235 63.229 63.100 -0.178 0.000 0.764 406 P CB 2.073 33.566 31.700 -0.344 0.000 0.825 407 V N 4.259 124.079 119.914 -0.158 0.000 3.212 407 V HA 0.178 4.338 4.120 0.067 0.000 0.244 407 V C 0.885 176.816 176.094 -0.272 0.000 1.151 407 V CA 0.989 63.177 62.300 -0.186 0.000 1.119 407 V CB 0.077 31.753 31.823 -0.245 0.000 0.838 407 V HN 0.432 nan 8.190 nan 0.000 0.470 408 L N -0.884 120.218 121.223 -0.202 0.000 2.465 408 L HA 0.805 5.185 4.340 0.067 0.000 0.257 408 L C -0.803 176.006 176.870 -0.101 0.000 0.988 408 L CA -0.477 54.284 54.840 -0.132 0.000 0.827 408 L CB 2.094 44.100 42.059 -0.088 0.000 1.397 408 L HN 0.029 nan 8.230 nan 0.000 0.410 409 A N 0.612 123.393 122.820 -0.065 0.000 2.356 409 A HA 0.659 5.019 4.320 0.067 0.000 0.323 409 A C -0.891 176.635 177.584 -0.098 0.000 1.119 409 A CA -0.523 51.490 52.037 -0.041 0.000 0.790 409 A CB 1.219 20.255 19.000 0.061 0.000 1.273 409 A HN 0.715 nan 8.150 nan 0.000 0.452 410 E N 1.838 121.948 120.200 -0.151 0.000 2.052 410 E HA 0.136 4.526 4.350 0.067 0.000 0.283 410 E C -0.801 175.359 176.600 -0.732 0.000 1.071 410 E CA -0.447 55.726 56.400 -0.377 0.000 0.851 410 E CB 0.526 30.050 29.700 -0.294 0.000 1.066 410 E HN 0.488 nan 8.360 nan 0.000 0.396 411 N N 2.002 120.378 118.700 -0.541 0.000 2.499 411 N HA 0.083 4.863 4.740 0.067 0.000 0.281 411 N C -0.168 175.049 175.510 -0.489 0.000 1.098 411 N CA 0.025 52.791 53.050 -0.473 0.000 0.979 411 N CB 0.607 38.956 38.487 -0.229 0.000 1.121 411 N HN 0.447 nan 8.380 nan 0.000 0.466 412 Y N 0.411 120.659 120.300 -0.086 0.000 2.507 412 Y HA 0.182 4.772 4.550 0.067 0.000 0.263 412 Y C 1.482 177.341 175.900 -0.067 0.000 1.093 412 Y CA -0.021 58.025 58.100 -0.090 0.000 1.285 412 Y CB 0.218 38.635 38.460 -0.073 0.000 1.115 412 Y HN 0.555 nan 8.280 nan 0.000 0.533 413 N N -0.979 117.763 118.700 0.070 0.000 3.067 413 N HA 0.088 4.869 4.740 0.067 0.000 0.213 413 N C -0.868 174.648 175.510 0.010 0.000 1.522 413 N CA -0.087 52.987 53.050 0.040 0.000 1.273 413 N CB 0.205 38.722 38.487 0.050 0.000 0.931 413 N HN -0.424 nan 8.380 nan 0.000 0.799 414 K N 1.269 121.676 120.400 0.013 0.000 2.456 414 K HA -0.072 4.288 4.320 0.067 0.000 0.254 414 K C -0.270 176.329 176.600 -0.001 0.000 1.032 414 K CA 0.485 56.777 56.287 0.007 0.000 1.133 414 K CB -0.839 31.665 32.500 0.006 0.000 0.755 414 K HN 0.362 nan 8.250 nan 0.000 0.469 415 S N 1.481 117.183 115.700 0.003 0.000 2.618 415 S HA 0.189 4.699 4.470 0.067 0.000 0.284 415 S C -0.697 173.905 174.600 0.003 0.000 1.102 415 S CA -0.953 57.247 58.200 0.000 0.000 0.984 415 S CB 0.341 63.541 63.200 0.001 0.000 1.280 415 S HN 0.608 nan 8.310 nan 0.000 0.525 416 D N 2.647 123.048 120.400 0.001 0.000 4.088 416 D HA -0.125 4.555 4.640 0.067 0.000 0.187 416 D C -0.388 175.915 176.300 0.005 0.000 1.259 416 D CA 0.892 54.892 54.000 0.001 0.000 0.702 416 D CB -1.048 39.751 40.800 -0.002 0.000 1.019 416 D HN 0.438 nan 8.370 nan 0.000 0.498 417 N N -0.912 117.794 118.700 0.010 0.000 4.661 417 N HA -0.124 4.656 4.740 0.067 0.000 0.248 417 N C 0.722 176.248 175.510 0.026 0.000 0.981 417 N CA 0.371 53.432 53.050 0.019 0.000 1.736 417 N CB -1.230 37.267 38.487 0.017 0.000 1.535 417 N HN 0.460 nan 8.380 nan 0.000 0.719 418 c N 1.182 119.796 118.600 0.022 0.000 2.667 418 c HA -0.039 4.571 4.570 0.067 0.000 0.287 418 c C 2.232 176.341 174.090 0.032 0.000 1.256 418 c CA 2.117 58.454 56.329 0.014 0.000 1.738 418 c CB -0.642 41.866 42.510 -0.005 0.000 2.113 418 c HN 0.565 nan 8.230 nan 0.000 0.470 419 E N 1.475 121.705 120.200 0.051 0.000 2.535 419 E HA -0.252 4.138 4.350 0.067 0.000 0.249 419 E C 0.742 177.386 176.600 0.073 0.000 1.106 419 E CA 2.352 58.795 56.400 0.073 0.000 1.212 419 E CB -0.491 29.285 29.700 0.127 0.000 1.058 419 E HN 0.936 nan 8.360 nan 0.000 0.469 420 D N -0.902 119.558 120.400 0.101 0.000 2.795 420 D HA 0.134 4.814 4.640 0.067 0.000 0.335 420 D C -0.672 175.729 176.300 0.168 0.000 1.262 420 D CA -0.134 53.970 54.000 0.173 0.000 0.885 420 D CB -0.079 40.871 40.800 0.249 0.000 1.047 420 D HN 0.112 nan 8.370 nan 0.000 0.500 421 T N -2.152 112.461 114.554 0.099 0.000 3.706 421 T HA 0.310 4.701 4.350 0.067 0.000 0.292 421 T C -3.250 171.470 174.700 0.033 0.000 0.693 421 T CA -1.147 60.997 62.100 0.074 0.000 1.126 421 T CB 1.103 70.000 68.868 0.048 0.000 1.043 421 T HN -0.163 nan 8.240 nan 0.000 0.501 422 P HA 0.404 nan 4.420 nan 0.000 0.275 422 P C -0.110 177.178 177.300 -0.020 0.000 1.228 422 P CA -0.270 62.832 63.100 0.004 0.000 0.786 422 P CB 0.672 32.391 31.700 0.032 0.000 0.927 423 E N 0.634 120.801 120.200 -0.054 0.000 2.266 423 E HA 0.387 4.777 4.350 0.067 0.000 0.277 423 E C 0.376 176.898 176.600 -0.130 0.000 1.018 423 E CA -0.545 55.807 56.400 -0.081 0.000 0.840 423 E CB 1.011 30.657 29.700 -0.089 0.000 1.082 423 E HN 0.390 nan 8.360 nan 0.000 0.395 424 A N 2.616 125.327 122.820 -0.181 0.000 2.267 424 A HA 0.455 4.815 4.320 0.067 0.000 0.213 424 A C 0.868 178.211 177.584 -0.402 0.000 1.192 424 A CA 0.807 52.668 52.037 -0.293 0.000 0.851 424 A CB 0.016 18.850 19.000 -0.276 0.000 0.881 424 A HN 0.808 nan 8.150 nan 0.000 0.494 425 G N -0.810 107.793 108.800 -0.328 0.000 2.341 425 G HA2 -0.018 3.982 3.960 0.067 0.000 0.196 425 G HA3 -0.018 3.982 3.960 0.067 0.000 0.196 425 G C -0.013 174.688 174.900 -0.331 0.000 1.231 425 G CA 0.230 45.113 45.100 -0.363 0.000 1.155 425 G HN 1.228 nan 8.290 nan 0.000 0.529 426 Y N -2.019 118.074 120.300 -0.345 0.000 2.717 426 Y HA 0.680 5.270 4.550 0.067 0.000 0.250 426 Y C 0.470 176.313 175.900 -0.095 0.000 1.149 426 Y CA -1.247 56.736 58.100 -0.195 0.000 1.211 426 Y CB -0.438 38.039 38.460 0.029 0.000 1.289 426 Y HN 1.219 nan 8.280 nan 0.000 0.552 427 F N 0.779 120.605 119.950 -0.206 0.000 2.111 427 F HA 0.014 4.581 4.527 0.067 0.000 0.433 427 F C 0.424 176.252 175.800 0.047 0.000 1.193 427 F CA -0.092 57.755 58.000 -0.254 0.000 1.413 427 F CB -1.239 37.484 39.000 -0.462 0.000 2.218 427 F HN 0.465 nan 8.300 nan 0.000 0.736 428 A N 3.384 126.328 122.820 0.206 0.000 2.328 428 A HA 0.839 5.199 4.320 0.067 0.000 0.284 428 A C -0.082 177.680 177.584 0.296 0.000 1.160 428 A CA 0.034 52.253 52.037 0.303 0.000 0.818 428 A CB 0.880 20.037 19.000 0.261 0.000 1.087 428 A HN 1.582 nan 8.150 nan 0.000 0.504 429 V N -1.246 118.842 119.914 0.289 0.000 3.164 429 V HA 0.993 5.153 4.120 0.067 0.000 0.313 429 V C 0.040 176.253 176.094 0.198 0.000 1.188 429 V CA -0.589 61.843 62.300 0.221 0.000 1.058 429 V CB 1.348 33.278 31.823 0.178 0.000 1.110 429 V HN 1.649 nan 8.190 nan 0.000 0.453 430 A N 0.473 123.335 122.820 0.070 0.000 2.355 430 A HA 0.897 5.257 4.320 0.067 0.000 0.317 430 A C -0.938 176.601 177.584 -0.075 0.000 1.094 430 A CA -0.669 51.297 52.037 -0.119 0.000 0.764 430 A CB 1.718 20.646 19.000 -0.120 0.000 1.230 430 A HN 1.242 nan 8.150 nan 0.000 0.448 431 V N 2.444 122.292 119.914 -0.110 0.000 2.604 431 V HA 0.721 4.881 4.120 0.067 0.000 0.305 431 V C -0.269 175.852 176.094 0.044 0.000 1.043 431 V CA -0.371 61.938 62.300 0.016 0.000 0.888 431 V CB 1.710 33.568 31.823 0.058 0.000 0.995 431 V HN 1.239 nan 8.190 nan 0.000 0.429 432 V N 1.423 121.414 119.914 0.128 0.000 3.114 432 V HA 0.652 4.812 4.120 0.067 0.000 0.308 432 V C -0.642 175.572 176.094 0.201 0.000 1.168 432 V CA -1.303 61.075 62.300 0.130 0.000 1.015 432 V CB 2.031 33.903 31.823 0.082 0.000 1.050 432 V HN 0.745 nan 8.190 nan 0.000 0.433 433 K N 1.340 121.825 120.400 0.141 0.000 2.298 433 K HA 0.263 4.623 4.320 0.067 0.000 0.280 433 K C 0.806 177.395 176.600 -0.017 0.000 1.032 433 K CA -0.320 55.987 56.287 0.033 0.000 0.958 433 K CB 1.243 33.736 32.500 -0.012 0.000 0.978 433 K HN 0.784 nan 8.250 nan 0.000 0.472 434 K N 1.303 121.653 120.400 -0.084 0.000 2.211 434 K HA -0.131 4.229 4.320 0.067 0.000 0.204 434 K C 0.878 177.456 176.600 -0.037 0.000 1.047 434 K CA 1.544 57.802 56.287 -0.049 0.000 0.935 434 K CB 0.045 32.500 32.500 -0.074 0.000 0.728 434 K HN 0.615 nan 8.250 nan 0.000 0.452 435 S N -0.614 115.054 115.700 -0.053 0.000 2.930 435 S HA 0.200 4.710 4.470 0.067 0.000 0.257 435 S C 0.783 175.375 174.600 -0.013 0.000 1.208 435 S CA 0.064 58.243 58.200 -0.034 0.000 1.233 435 S CB 0.719 63.892 63.200 -0.044 0.000 0.900 435 S HN 0.308 nan 8.310 nan 0.000 0.472 436 A N 0.604 123.424 122.820 0.000 0.000 2.303 436 A HA 0.592 4.952 4.320 0.067 0.000 0.217 436 A C 0.876 178.473 177.584 0.022 0.000 1.205 436 A CA -0.171 51.876 52.037 0.016 0.000 0.875 436 A CB -0.270 18.749 19.000 0.032 0.000 0.910 436 A HN 0.710 nan 8.150 nan 0.000 0.501 437 S N 2.004 117.714 115.700 0.016 0.000 3.430 437 S HA -0.130 4.380 4.470 0.067 0.000 0.442 437 S C 0.039 174.657 174.600 0.030 0.000 0.845 437 S CA 0.832 59.044 58.200 0.019 0.000 1.357 437 S CB -1.483 61.726 63.200 0.015 0.000 0.925 437 S HN 1.504 nan 8.310 nan 0.000 0.642 438 D N -0.148 120.272 120.400 0.035 0.000 2.755 438 D HA -0.258 4.422 4.640 0.067 0.000 0.227 438 D C -0.207 176.132 176.300 0.064 0.000 1.211 438 D CA 0.673 54.702 54.000 0.048 0.000 0.663 438 D CB -1.360 39.465 40.800 0.042 0.000 0.983 438 D HN 0.723 nan 8.370 nan 0.000 0.407 439 L N 0.909 122.174 121.223 0.071 0.000 2.477 439 L HA 0.183 4.563 4.340 0.067 0.000 0.272 439 L C 1.342 178.289 176.870 0.127 0.000 1.157 439 L CA 0.759 55.655 54.840 0.093 0.000 0.889 439 L CB 0.669 42.784 42.059 0.093 0.000 1.158 439 L HN 0.466 nan 8.230 nan 0.000 0.473 440 T N -0.882 113.762 114.554 0.149 0.000 2.930 440 T HA 0.120 4.510 4.350 0.067 0.000 0.290 440 T C 0.777 175.665 174.700 0.314 0.000 1.052 440 T CA -0.770 61.453 62.100 0.205 0.000 1.017 440 T CB 1.138 70.102 68.868 0.160 0.000 1.137 440 T HN 0.728 nan 8.240 nan 0.000 0.511 441 W N 1.153 122.518 121.300 0.109 0.000 2.336 441 W HA -0.151 4.549 4.660 0.067 0.000 0.277 441 W C -0.454 176.149 176.519 0.140 0.000 1.211 441 W CA 1.478 58.908 57.345 0.142 0.000 1.187 441 W CB 0.079 29.608 29.460 0.116 0.000 1.132 441 W HN 0.792 nan 8.180 nan 0.000 0.562 442 D N -1.196 119.311 120.400 0.178 0.000 2.559 442 D HA 0.008 4.688 4.640 0.067 0.000 0.234 442 D C 0.500 176.826 176.300 0.043 0.000 1.226 442 D CA 0.088 54.116 54.000 0.046 0.000 0.830 442 D CB -0.246 40.595 40.800 0.069 0.000 1.028 442 D HN 0.023 nan 8.370 nan 0.000 0.492 443 N N -0.351 118.391 118.700 0.070 0.000 2.118 443 N HA 0.181 4.961 4.740 0.067 0.000 0.226 443 N C 0.904 176.436 175.510 0.037 0.000 1.305 443 N CA 0.083 53.163 53.050 0.050 0.000 0.890 443 N CB 0.478 39.010 38.487 0.075 0.000 1.118 443 N HN -0.007 nan 8.380 nan 0.000 0.511 444 L N 0.462 121.717 121.223 0.055 0.000 2.023 444 L HA 0.023 4.404 4.340 0.067 0.000 0.205 444 L C 1.072 177.790 176.870 -0.253 0.000 1.073 444 L CA 0.616 55.492 54.840 0.059 0.000 0.745 444 L CB -0.480 41.737 42.059 0.263 0.000 0.900 444 L HN 0.146 nan 8.230 nan 0.000 0.435 445 K N 1.067 121.119 120.400 -0.580 0.000 2.216 445 K HA -0.128 4.232 4.320 0.067 0.000 0.252 445 K C 0.710 176.993 176.600 -0.530 0.000 1.335 445 K CA 0.831 56.487 56.287 -1.051 0.000 1.323 445 K CB -0.557 31.618 32.500 -0.541 0.000 0.776 445 K HN 0.505 nan 8.250 nan 0.000 0.491 446 G N 2.460 110.979 108.800 -0.467 0.000 2.480 446 G HA2 -0.204 3.796 3.960 0.067 0.000 0.193 446 G HA3 -0.204 3.796 3.960 0.067 0.000 0.193 446 G C -0.034 174.859 174.900 -0.011 0.000 1.004 446 G CA -0.106 44.893 45.100 -0.168 0.000 0.696 446 G HN 0.543 nan 8.290 nan 0.000 0.478 447 K N 1.143 121.577 120.400 0.057 0.000 2.273 447 K HA 0.655 5.015 4.320 0.067 0.000 0.240 447 K C 0.615 177.335 176.600 0.200 0.000 1.056 447 K CA -0.130 56.234 56.287 0.129 0.000 0.910 447 K CB 0.228 32.807 32.500 0.132 0.000 1.196 447 K HN 0.238 nan 8.250 nan 0.000 0.509 448 K N 0.419 120.873 120.400 0.090 0.000 2.143 448 K HA 0.337 4.697 4.320 0.067 0.000 0.272 448 K C -0.596 175.905 176.600 -0.164 0.000 1.001 448 K CA -0.573 55.718 56.287 0.006 0.000 0.915 448 K CB 1.399 33.897 32.500 -0.004 0.000 1.047 448 K HN 0.701 nan 8.250 nan 0.000 0.458 449 S N 0.235 115.702 115.700 -0.388 0.000 2.599 449 S HA 0.550 5.060 4.470 0.067 0.000 0.294 449 S C -0.740 173.611 174.600 -0.415 0.000 1.094 449 S CA -0.893 56.919 58.200 -0.646 0.000 0.931 449 S CB 1.196 63.369 63.200 -1.711 0.000 1.093 449 S HN 0.622 nan 8.310 nan 0.000 0.488 450 c N 3.220 121.568 118.600 -0.419 0.000 2.346 450 c HA 0.637 5.247 4.570 0.067 0.000 0.326 450 c C -0.560 173.396 174.090 -0.224 0.000 1.224 450 c CA -0.582 55.600 56.329 -0.243 0.000 1.408 450 c CB -0.445 41.944 42.510 -0.200 0.000 2.089 450 c HN 0.882 nan 8.230 nan 0.000 0.456 451 H N 1.624 120.808 119.070 0.189 0.000 2.469 451 H HA 0.244 4.840 4.556 0.067 0.000 0.342 451 H C 1.164 176.588 175.328 0.160 0.000 1.115 451 H CA 0.013 56.223 56.048 0.270 0.000 1.204 451 H CB 1.890 31.892 29.762 0.399 0.000 1.492 451 H HN 0.733 nan 8.280 nan 0.000 0.499 452 T N 0.749 115.422 114.554 0.198 0.000 2.665 452 T HA 0.022 4.412 4.350 0.067 0.000 0.268 452 T C 0.870 175.620 174.700 0.084 0.000 1.035 452 T CA 1.022 63.116 62.100 -0.009 0.000 1.151 452 T CB 0.127 68.832 68.868 -0.271 0.000 0.862 452 T HN 0.748 nan 8.240 nan 0.000 0.438 453 A N -0.575 122.329 122.820 0.140 0.000 2.522 453 A HA 0.548 4.908 4.320 0.067 0.000 0.294 453 A C -0.843 176.695 177.584 -0.077 0.000 1.001 453 A CA -0.780 51.324 52.037 0.110 0.000 0.642 453 A CB 0.614 19.750 19.000 0.227 0.000 1.326 453 A HN 0.395 nan 8.150 nan 0.000 0.435 454 V N 1.168 120.882 119.914 -0.334 0.000 2.740 454 V HA 0.473 4.633 4.120 0.067 0.000 0.303 454 V C 1.788 177.530 176.094 -0.586 0.000 1.054 454 V CA 1.619 63.398 62.300 -0.869 0.000 1.106 454 V CB 0.446 31.730 31.823 -0.898 0.000 0.957 454 V HN 2.686 nan 8.190 nan 0.000 0.486 455 G N 3.638 111.988 108.800 -0.750 0.000 2.347 455 G HA2 -0.262 3.738 3.960 0.067 0.000 0.247 455 G HA3 -0.262 3.738 3.960 0.067 0.000 0.247 455 G C 0.497 175.393 174.900 -0.007 0.000 1.037 455 G CA 0.263 45.221 45.100 -0.235 0.000 0.622 455 G HN 0.647 nan 8.290 nan 0.000 0.521 456 R N 0.790 121.303 120.500 0.021 0.000 2.734 456 R HA 0.372 4.752 4.340 0.067 0.000 0.266 456 R C 1.737 178.138 176.300 0.168 0.000 1.044 456 R CA 0.563 56.717 56.100 0.090 0.000 1.128 456 R CB 0.192 30.520 30.300 0.046 0.000 1.010 456 R HN 0.285 nan 8.270 nan 0.000 0.461 457 T N 1.474 116.139 114.554 0.184 0.000 2.643 457 T HA -0.213 4.177 4.350 0.067 0.000 0.264 457 T C 1.868 176.708 174.700 0.233 0.000 1.045 457 T CA 1.762 63.990 62.100 0.213 0.000 1.155 457 T CB -0.156 68.868 68.868 0.259 0.000 0.863 457 T HN 0.746 nan 8.240 nan 0.000 0.420 458 A N 1.290 124.294 122.820 0.307 0.000 1.897 458 A HA 0.290 4.651 4.320 0.067 0.000 0.215 458 A C 2.527 180.302 177.584 0.318 0.000 1.181 458 A CA 1.430 53.680 52.037 0.355 0.000 0.620 458 A CB -1.110 18.226 19.000 0.560 0.000 0.821 458 A HN 0.523 nan 8.150 nan 0.000 0.443 459 G N -3.287 105.666 108.800 0.255 0.000 2.920 459 G HA2 0.105 4.105 3.960 0.067 0.000 0.208 459 G HA3 0.105 4.105 3.960 0.067 0.000 0.208 459 G C 0.905 176.067 174.900 0.436 0.000 1.159 459 G CA 0.769 46.070 45.100 0.336 0.000 0.784 459 G HN 0.626 nan 8.290 nan 0.000 0.535 460 W N -0.708 120.609 121.300 0.027 0.000 5.456 460 W HA -0.003 4.697 4.660 0.067 0.000 0.165 460 W C 1.131 177.533 176.519 -0.195 0.000 2.732 460 W CA 0.232 57.498 57.345 -0.130 0.000 1.988 460 W CB -0.463 28.900 29.460 -0.162 0.000 0.907 460 W HN 0.076 nan 8.180 nan 0.000 1.066 461 N N 1.924 120.663 118.700 0.065 0.000 2.011 461 N HA -0.226 4.554 4.740 0.067 0.000 0.199 461 N C 1.641 177.024 175.510 -0.211 0.000 1.047 461 N CA 3.065 56.054 53.050 -0.101 0.000 0.863 461 N CB -1.117 37.361 38.487 -0.015 0.000 1.056 461 N HN 0.248 nan 8.380 nan 0.000 0.427 462 I N 1.300 121.816 120.570 -0.091 0.000 2.076 462 I HA -0.196 4.014 4.170 0.067 0.000 0.237 462 I C -0.679 175.401 176.117 -0.062 0.000 1.059 462 I CA 1.182 62.448 61.300 -0.058 0.000 1.317 462 I CB -1.632 36.417 38.000 0.081 0.000 1.037 462 I HN 0.192 nan 8.210 nan 0.000 0.398 463 P HA -0.224 nan 4.420 nan 0.000 0.210 463 P C 1.797 178.944 177.300 -0.255 0.000 1.185 463 P CA 1.841 64.895 63.100 -0.076 0.000 0.924 463 P CB -0.181 31.192 31.700 -0.544 0.000 0.786 464 M N 0.060 119.302 119.600 -0.596 0.000 2.143 464 M HA -0.105 4.415 4.480 0.067 0.000 0.258 464 M C 2.229 178.232 176.300 -0.496 0.000 1.071 464 M CA 1.989 56.817 55.300 -0.787 0.000 1.088 464 M CB -1.918 29.762 32.600 -1.534 0.000 1.360 464 M HN 0.019 nan 8.290 nan 0.000 0.404 465 G N -0.711 107.857 108.800 -0.387 0.000 2.404 465 G HA2 -0.148 3.852 3.960 0.067 0.000 0.215 465 G HA3 -0.148 3.852 3.960 0.067 0.000 0.215 465 G C 1.355 176.208 174.900 -0.079 0.000 1.174 465 G CA 0.498 45.457 45.100 -0.234 0.000 0.780 465 G HN 0.362 nan 8.290 nan 0.000 0.537 466 L N 0.423 121.638 121.223 -0.014 0.000 2.093 466 L HA 0.174 4.554 4.340 0.067 0.000 0.208 466 L C 2.824 179.714 176.870 0.034 0.000 1.085 466 L CA 0.885 55.791 54.840 0.111 0.000 0.755 466 L CB -1.135 41.118 42.059 0.323 0.000 0.904 466 L HN 0.213 nan 8.230 nan 0.000 0.435 467 L N -1.872 119.270 121.223 -0.135 0.000 2.450 467 L HA -0.256 4.124 4.340 0.067 0.000 0.224 467 L C 2.441 179.132 176.870 -0.300 0.000 1.149 467 L CA 0.553 55.139 54.840 -0.422 0.000 0.816 467 L CB -0.534 41.072 42.059 -0.756 0.000 0.932 467 L HN 0.222 nan 8.230 nan 0.000 0.449 468 Y N 1.569 121.741 120.300 -0.213 0.000 2.030 468 Y HA -0.371 4.219 4.550 0.067 0.000 0.274 468 Y C 2.186 178.014 175.900 -0.120 0.000 1.153 468 Y CA 2.170 60.196 58.100 -0.123 0.000 1.115 468 Y CB -0.651 37.784 38.460 -0.042 0.000 0.969 468 Y HN 0.227 nan 8.280 nan 0.000 0.488 469 N N -0.338 118.352 118.700 -0.017 0.000 2.251 469 N HA -0.302 4.478 4.740 0.067 0.000 0.196 469 N C 1.482 176.876 175.510 -0.193 0.000 0.993 469 N CA 1.690 54.684 53.050 -0.093 0.000 0.896 469 N CB -0.192 38.301 38.487 0.010 0.000 0.994 469 N HN 0.379 nan 8.380 nan 0.000 0.452 470 K N 0.509 120.774 120.400 -0.225 0.000 2.063 470 K HA 0.108 4.468 4.320 0.067 0.000 0.204 470 K C 1.874 178.361 176.600 -0.188 0.000 1.039 470 K CA 0.673 56.849 56.287 -0.186 0.000 0.957 470 K CB 0.058 32.452 32.500 -0.176 0.000 0.764 470 K HN 0.247 nan 8.250 nan 0.000 0.447 471 I N -1.491 118.940 120.570 -0.231 0.000 3.428 471 I HA 0.081 4.291 4.170 0.067 0.000 0.286 471 I C -0.776 175.249 176.117 -0.153 0.000 1.287 471 I CA 0.029 61.268 61.300 -0.102 0.000 1.396 471 I CB -0.649 37.354 38.000 0.005 0.000 1.062 471 I HN 0.041 nan 8.210 nan 0.000 0.471 472 N N 2.971 121.344 118.700 -0.546 0.000 2.745 472 N HA -0.261 4.519 4.740 0.067 0.000 0.271 472 N C -0.249 175.069 175.510 -0.320 0.000 0.960 472 N CA 1.642 54.225 53.050 -0.778 0.000 0.833 472 N CB -1.349 36.880 38.487 -0.430 0.000 0.919 472 N HN 0.995 nan 8.380 nan 0.000 0.566 473 H N -5.742 113.055 119.070 -0.455 0.000 2.935 473 H HA 0.395 4.991 4.556 0.067 0.000 0.297 473 H C -0.274 174.875 175.328 -0.297 0.000 1.423 473 H CA -1.070 54.859 56.048 -0.199 0.000 1.161 473 H CB 0.073 29.725 29.762 -0.184 0.000 1.841 473 H HN -0.016 nan 8.280 nan 0.000 0.506 474 c N 0.324 118.668 118.600 -0.427 0.000 2.562 474 c HA 0.155 4.765 4.570 0.067 0.000 0.266 474 c C 0.969 174.562 174.090 -0.828 0.000 1.382 474 c CA -0.075 55.866 56.329 -0.646 0.000 1.742 474 c CB -1.355 41.056 42.510 -0.165 0.000 1.812 474 c HN 0.505 nan 8.230 nan 0.000 0.559 475 R N 1.097 121.091 120.500 -0.844 0.000 2.609 475 R HA 0.122 4.503 4.340 0.067 0.000 0.271 475 R C 0.114 176.122 176.300 -0.486 0.000 1.403 475 R CA -0.118 55.717 56.100 -0.442 0.000 1.138 475 R CB -0.272 29.958 30.300 -0.116 0.000 1.142 475 R HN 0.385 nan 8.270 nan 0.000 0.559 476 F N 1.135 121.032 119.950 -0.089 0.000 2.456 476 F HA -0.121 4.446 4.527 0.067 0.000 0.298 476 F C 2.127 178.007 175.800 0.133 0.000 1.104 476 F CA 0.957 58.935 58.000 -0.036 0.000 1.435 476 F CB 0.029 39.033 39.000 0.006 0.000 1.078 476 F HN 0.464 nan 8.300 nan 0.000 0.546 477 D N 0.719 121.317 120.400 0.329 0.000 2.355 477 D HA -0.140 4.540 4.640 0.067 0.000 0.218 477 D C 0.690 177.150 176.300 0.267 0.000 1.004 477 D CA 0.535 54.736 54.000 0.335 0.000 0.880 477 D CB -0.613 40.348 40.800 0.268 0.000 0.911 477 D HN 0.584 nan 8.370 nan 0.000 0.528 478 E N -0.795 119.529 120.200 0.208 0.000 2.542 478 E HA 0.138 4.528 4.350 0.067 0.000 0.224 478 E C 0.083 176.807 176.600 0.207 0.000 1.110 478 E CA -0.678 55.831 56.400 0.182 0.000 1.350 478 E CB -0.288 29.509 29.700 0.162 0.000 1.302 478 E HN 0.167 nan 8.360 nan 0.000 0.435 479 F N 0.281 120.251 119.950 0.034 0.000 2.522 479 F HA 0.382 4.949 4.527 0.067 0.000 0.275 479 F C -0.077 175.655 175.800 -0.112 0.000 0.890 479 F CA -0.424 57.507 58.000 -0.115 0.000 1.157 479 F CB 0.373 39.196 39.000 -0.294 0.000 1.117 479 F HN -0.058 nan 8.300 nan 0.000 0.787 480 F N 1.210 121.209 119.950 0.082 0.000 2.399 480 F HA 0.224 4.791 4.527 0.067 0.000 0.313 480 F C 2.086 177.894 175.800 0.014 0.000 1.202 480 F CA 0.510 58.502 58.000 -0.013 0.000 1.192 480 F CB 0.576 39.702 39.000 0.210 0.000 1.256 480 F HN 0.085 nan 8.300 nan 0.000 0.558 481 S N -0.654 115.174 115.700 0.212 0.000 2.348 481 S HA 0.066 4.577 4.470 0.067 0.000 0.219 481 S C 0.419 175.115 174.600 0.160 0.000 1.033 481 S CA 0.810 59.087 58.200 0.128 0.000 0.974 481 S CB -0.109 63.140 63.200 0.081 0.000 0.868 481 S HN 0.717 nan 8.310 nan 0.000 0.459 482 E N -1.337 118.966 120.200 0.173 0.000 2.446 482 E HA 0.667 5.057 4.350 0.067 0.000 0.267 482 E C -0.815 175.870 176.600 0.141 0.000 0.955 482 E CA -0.608 55.881 56.400 0.148 0.000 0.842 482 E CB 2.058 31.816 29.700 0.097 0.000 1.504 482 E HN 0.569 nan 8.360 nan 0.000 0.438 483 G N -0.503 108.367 108.800 0.117 0.000 2.350 483 G HA2 0.170 4.170 3.960 0.067 0.000 0.305 483 G HA3 0.170 4.170 3.960 0.067 0.000 0.305 483 G C -1.812 173.179 174.900 0.152 0.000 1.479 483 G CA -0.598 44.551 45.100 0.081 0.000 0.949 483 G HN 0.559 nan 8.290 nan 0.000 0.651 484 c N 1.462 120.155 118.600 0.155 0.000 2.264 484 c HA 0.839 5.449 4.570 0.067 0.000 0.322 484 c C 0.738 174.990 174.090 0.270 0.000 1.210 484 c CA 0.471 56.925 56.329 0.208 0.000 1.539 484 c CB -0.720 41.953 42.510 0.272 0.000 2.167 484 c HN 1.776 nan 8.230 nan 0.000 0.463 485 A N 8.115 131.096 122.820 0.269 0.000 2.802 485 A HA 0.628 4.988 4.320 0.067 0.000 0.344 485 A C -2.581 175.047 177.584 0.074 0.000 1.215 485 A CA -1.163 51.028 52.037 0.256 0.000 0.821 485 A CB 0.048 19.207 19.000 0.266 0.000 1.099 485 A HN 0.717 nan 8.150 nan 0.000 0.479 486 P HA 0.118 nan 4.420 nan 0.000 0.267 486 P C 1.308 178.563 177.300 -0.074 0.000 1.175 486 P CA 2.483 65.602 63.100 0.032 0.000 0.763 486 P CB 0.574 32.347 31.700 0.122 0.000 0.795 487 G N 0.546 109.283 108.800 -0.105 0.000 2.241 487 G HA2 -0.251 3.749 3.960 0.067 0.000 0.244 487 G HA3 -0.251 3.749 3.960 0.067 0.000 0.244 487 G C 0.678 175.490 174.900 -0.145 0.000 0.998 487 G CA 0.227 45.239 45.100 -0.146 0.000 0.621 487 G HN 0.643 nan 8.290 nan 0.000 0.519 488 S N 0.700 116.326 115.700 -0.124 0.000 2.608 488 S HA 0.446 4.956 4.470 0.067 0.000 0.261 488 S C 0.621 175.196 174.600 -0.041 0.000 1.314 488 S CA -0.314 57.834 58.200 -0.088 0.000 0.992 488 S CB 0.545 63.725 63.200 -0.033 0.000 0.935 488 S HN 0.300 nan 8.310 nan 0.000 0.564 489 K N 2.687 123.079 120.400 -0.013 0.000 2.351 489 K HA 0.038 4.398 4.320 0.067 0.000 0.287 489 K C 1.033 177.640 176.600 0.010 0.000 1.068 489 K CA -0.165 56.122 56.287 -0.000 0.000 0.998 489 K CB 0.421 32.930 32.500 0.015 0.000 0.968 489 K HN 0.441 nan 8.250 nan 0.000 0.464 490 K N 1.712 122.112 120.400 -0.001 0.000 2.195 490 K HA -0.246 4.114 4.320 0.067 0.000 0.216 490 K C 0.953 177.563 176.600 0.017 0.000 1.039 490 K CA 2.160 58.448 56.287 0.003 0.000 0.940 490 K CB -0.330 32.167 32.500 -0.005 0.000 0.778 490 K HN 0.732 nan 8.250 nan 0.000 0.475 491 D N 0.148 120.561 120.400 0.021 0.000 2.352 491 D HA 0.012 4.693 4.640 0.067 0.000 0.236 491 D C 0.096 176.422 176.300 0.044 0.000 1.148 491 D CA -0.057 53.960 54.000 0.029 0.000 0.844 491 D CB 0.084 40.899 40.800 0.024 0.000 0.933 491 D HN -0.065 nan 8.370 nan 0.000 0.507 492 S N -0.102 115.630 115.700 0.053 0.000 2.646 492 S HA 0.243 4.753 4.470 0.067 0.000 0.276 492 S C 1.279 175.936 174.600 0.094 0.000 1.222 492 S CA -0.227 58.020 58.200 0.078 0.000 1.014 492 S CB 1.474 64.727 63.200 0.088 0.000 0.991 492 S HN 0.232 nan 8.310 nan 0.000 0.533 493 S N 2.853 118.625 115.700 0.120 0.000 2.603 493 S HA 0.124 4.634 4.470 0.067 0.000 0.229 493 S C 1.029 175.728 174.600 0.166 0.000 0.972 493 S CA 0.341 58.621 58.200 0.133 0.000 0.935 493 S CB -0.512 62.776 63.200 0.146 0.000 0.769 493 S HN 0.673 nan 8.310 nan 0.000 0.536 494 L N -0.166 121.163 121.223 0.176 0.000 2.667 494 L HA 0.355 4.735 4.340 0.067 0.000 0.232 494 L C 0.872 177.833 176.870 0.152 0.000 1.138 494 L CA -0.162 54.804 54.840 0.209 0.000 0.921 494 L CB 0.305 42.524 42.059 0.267 0.000 1.180 494 L HN 0.447 nan 8.230 nan 0.000 0.487 495 c N -1.036 117.629 118.600 0.108 0.000 3.559 495 c HA 0.088 4.698 4.570 0.067 0.000 0.314 495 c C 2.285 176.412 174.090 0.062 0.000 1.419 495 c CA -0.406 55.967 56.329 0.073 0.000 1.775 495 c CB 0.157 42.692 42.510 0.043 0.000 2.430 495 c HN 0.359 nan 8.230 nan 0.000 0.686 496 K N 0.993 121.438 120.400 0.075 0.000 2.155 496 K HA 0.086 4.446 4.320 0.067 0.000 0.203 496 K C 1.273 177.912 176.600 0.065 0.000 1.052 496 K CA 0.998 57.322 56.287 0.060 0.000 0.948 496 K CB -0.026 32.513 32.500 0.065 0.000 0.728 496 K HN 0.464 nan 8.250 nan 0.000 0.448 497 L N 0.933 122.214 121.223 0.097 0.000 2.611 497 L HA 0.047 4.427 4.340 0.067 0.000 0.229 497 L C 1.106 178.101 176.870 0.209 0.000 1.137 497 L CA -0.422 54.496 54.840 0.130 0.000 0.901 497 L CB -0.143 41.989 42.059 0.122 0.000 1.098 497 L HN 0.176 nan 8.230 nan 0.000 0.456 498 c N 0.067 118.735 118.600 0.114 0.000 2.614 498 c HA 0.373 4.983 4.570 0.067 0.000 0.288 498 c C 0.942 174.820 174.090 -0.353 0.000 2.416 498 c CA -0.339 55.986 56.329 -0.007 0.000 1.848 498 c CB 0.933 43.435 42.510 -0.012 0.000 1.922 498 c HN 0.473 nan 8.230 nan 0.000 0.512 499 M N -0.855 118.424 119.600 -0.535 0.000 3.345 499 M HA 0.690 5.210 4.480 0.067 0.000 0.465 499 M C -0.148 175.982 176.300 -0.283 0.000 1.973 499 M CA 0.124 55.146 55.300 -0.463 0.000 0.737 499 M CB 0.677 32.843 32.600 -0.723 0.000 3.302 499 M HN 1.330 nan 8.290 nan 0.000 0.458 500 G N 1.831 110.494 108.800 -0.229 0.000 2.862 500 G HA2 -0.006 3.994 3.960 0.067 0.000 0.686 500 G HA3 -0.006 3.994 3.960 0.067 0.000 0.686 500 G C -0.490 174.351 174.900 -0.098 0.000 1.134 500 G CA -0.248 44.769 45.100 -0.138 0.000 0.791 500 G HN 1.313 nan 8.290 nan 0.000 0.592 501 S N 2.205 117.863 115.700 -0.069 0.000 2.533 501 S HA 0.632 5.143 4.470 0.067 0.000 0.282 501 S C 1.911 176.484 174.600 -0.044 0.000 1.304 501 S CA 0.690 58.860 58.200 -0.051 0.000 1.063 501 S CB 1.322 64.500 63.200 -0.038 0.000 0.881 501 S HN 2.723 nan 8.310 nan 0.000 0.493 502 G N 2.880 111.657 108.800 -0.038 0.000 2.690 502 G HA2 -0.321 3.679 3.960 0.067 0.000 0.334 502 G HA3 -0.321 3.679 3.960 0.067 0.000 0.334 502 G C 0.736 175.616 174.900 -0.033 0.000 1.250 502 G CA 0.503 45.585 45.100 -0.031 0.000 0.994 502 G HN 0.672 nan 8.290 nan 0.000 0.549 503 L N 2.936 124.141 121.223 -0.030 0.000 2.191 503 L HA -0.007 4.373 4.340 0.067 0.000 0.212 503 L C 2.308 179.155 176.870 -0.040 0.000 1.103 503 L CA 2.312 57.133 54.840 -0.031 0.000 0.769 503 L CB -1.271 40.772 42.059 -0.027 0.000 0.908 503 L HN 0.848 nan 8.230 nan 0.000 0.438 504 N N -0.461 118.212 118.700 -0.045 0.000 2.378 504 N HA 0.029 4.809 4.740 0.067 0.000 0.243 504 N C 0.254 175.726 175.510 -0.064 0.000 1.137 504 N CA -0.181 52.836 53.050 -0.055 0.000 0.862 504 N CB 0.314 38.769 38.487 -0.053 0.000 1.116 504 N HN 0.237 nan 8.380 nan 0.000 0.499 505 L N 0.359 121.546 121.223 -0.060 0.000 2.276 505 L HA 0.200 4.580 4.340 0.067 0.000 0.286 505 L C 0.591 177.427 176.870 -0.056 0.000 1.061 505 L CA -0.172 54.627 54.840 -0.068 0.000 0.807 505 L CB 0.748 42.770 42.059 -0.061 0.000 1.177 505 L HN 0.486 nan 8.230 nan 0.000 0.429 506 c N 1.812 120.379 118.600 -0.055 0.000 4.933 506 c HA -0.162 4.449 4.570 0.067 0.000 0.249 506 c C 0.884 174.939 174.090 -0.059 0.000 1.406 506 c CA 0.191 56.501 56.329 -0.032 0.000 1.505 506 c CB -2.071 40.429 42.510 -0.017 0.000 1.870 506 c HN 0.931 nan 8.230 nan 0.000 0.651 507 E N 1.465 121.613 120.200 -0.087 0.000 2.415 507 E HA 0.174 4.565 4.350 0.067 0.000 0.262 507 E C -1.728 174.740 176.600 -0.221 0.000 1.038 507 E CA -0.815 55.505 56.400 -0.133 0.000 0.921 507 E CB 0.383 30.006 29.700 -0.128 0.000 0.950 507 E HN 0.477 nan 8.360 nan 0.000 0.438 508 P HA 0.098 nan 4.420 nan 0.000 0.214 508 P C -1.043 175.544 177.300 -1.190 0.000 1.826 508 P CA -0.163 62.577 63.100 -0.600 0.000 0.977 508 P CB -0.315 31.180 31.700 -0.342 0.000 1.930 509 N N -0.983 117.073 118.700 -1.074 0.000 3.046 509 N HA 0.047 4.828 4.740 0.067 0.000 0.243 509 N C 0.566 175.982 175.510 -0.157 0.000 1.452 509 N CA -0.860 51.729 53.050 -0.768 0.000 0.882 509 N CB -0.405 37.882 38.487 -0.333 0.000 1.425 509 N HN -0.298 nan 8.380 nan 0.000 0.517 510 N N 0.073 118.839 118.700 0.110 0.000 2.165 510 N HA -0.337 4.443 4.740 0.067 0.000 0.200 510 N C 0.705 176.262 175.510 0.078 0.000 0.991 510 N CA 2.646 55.791 53.050 0.158 0.000 0.904 510 N CB -0.139 38.410 38.487 0.103 0.000 1.068 510 N HN 0.638 nan 8.380 nan 0.000 0.530 511 K N -0.231 120.175 120.400 0.010 0.000 2.293 511 K HA -0.200 4.160 4.320 0.067 0.000 0.204 511 K C 0.240 176.826 176.600 -0.023 0.000 1.045 511 K CA 0.993 57.272 56.287 -0.014 0.000 0.933 511 K CB -0.114 32.363 32.500 -0.039 0.000 0.736 511 K HN 0.377 nan 8.250 nan 0.000 0.463 512 E N -0.382 119.813 120.200 -0.009 0.000 2.133 512 E HA 0.178 4.568 4.350 0.067 0.000 0.274 512 E C 0.755 177.382 176.600 0.044 0.000 0.930 512 E CA -0.403 55.986 56.400 -0.017 0.000 0.770 512 E CB 1.499 31.190 29.700 -0.014 0.000 1.104 512 E HN 0.072 nan 8.360 nan 0.000 0.403 513 G N 3.456 112.224 108.800 -0.053 0.000 2.534 513 G HA2 -0.189 3.811 3.960 0.067 0.000 0.217 513 G HA3 -0.189 3.811 3.960 0.067 0.000 0.217 513 G C 0.552 175.558 174.900 0.176 0.000 1.128 513 G CA 0.313 45.411 45.100 -0.004 0.000 0.784 513 G HN 0.703 nan 8.290 nan 0.000 0.542 514 Y N -1.184 119.098 120.300 -0.030 0.000 2.493 514 Y HA 0.272 4.862 4.550 0.067 0.000 0.275 514 Y C 0.404 176.326 175.900 0.037 0.000 1.183 514 Y CA -1.269 56.805 58.100 -0.044 0.000 1.258 514 Y CB 0.277 38.711 38.460 -0.043 0.000 1.108 514 Y HN 0.157 nan 8.280 nan 0.000 0.521 515 Y N 1.457 121.819 120.300 0.104 0.000 2.308 515 Y HA 0.554 5.144 4.550 0.067 0.000 0.329 515 Y C 0.338 176.260 175.900 0.037 0.000 1.111 515 Y CA 0.090 58.221 58.100 0.051 0.000 1.179 515 Y CB 0.680 39.151 38.460 0.019 0.000 1.201 515 Y HN 0.260 nan 8.280 nan 0.000 0.483 516 G N 3.996 112.326 108.800 -0.783 0.000 2.592 516 G HA2 -0.279 3.721 3.960 0.067 0.000 0.684 516 G HA3 -0.279 3.721 3.960 0.067 0.000 0.684 516 G C -0.350 174.373 174.900 -0.294 0.000 1.291 516 G CA -0.144 44.519 45.100 -0.728 0.000 0.891 516 G HN 0.722 nan 8.290 nan 0.000 0.544 517 Y N 0.195 120.397 120.300 -0.164 0.000 2.133 517 Y HA -0.085 4.505 4.550 0.067 0.000 0.287 517 Y C 3.475 179.362 175.900 -0.020 0.000 1.134 517 Y CA 2.550 60.602 58.100 -0.081 0.000 1.133 517 Y CB -0.672 37.718 38.460 -0.116 0.000 0.987 517 Y HN 0.656 nan 8.280 nan 0.000 0.502 518 T N -0.511 114.152 114.554 0.182 0.000 2.555 518 T HA -0.235 4.155 4.350 0.067 0.000 0.264 518 T C 2.233 177.049 174.700 0.194 0.000 1.083 518 T CA 1.741 63.988 62.100 0.245 0.000 1.179 518 T CB -1.196 67.833 68.868 0.269 0.000 0.863 518 T HN 0.614 nan 8.240 nan 0.000 0.412 519 G N 0.966 109.802 108.800 0.060 0.000 2.517 519 G HA2 -0.144 3.856 3.960 0.067 0.000 0.222 519 G HA3 -0.144 3.856 3.960 0.067 0.000 0.222 519 G C 1.684 176.529 174.900 -0.093 0.000 1.109 519 G CA 1.115 46.191 45.100 -0.040 0.000 0.746 519 G HN 0.632 nan 8.290 nan 0.000 0.576 520 A N -0.300 122.508 122.820 -0.019 0.000 2.016 520 A HA 0.261 4.621 4.320 0.067 0.000 0.217 520 A C 2.029 179.591 177.584 -0.037 0.000 1.162 520 A CA 1.184 53.200 52.037 -0.035 0.000 0.662 520 A CB -0.323 18.698 19.000 0.035 0.000 0.812 520 A HN 0.353 nan 8.150 nan 0.000 0.450 521 F N 0.631 120.498 119.950 -0.139 0.000 2.118 521 F HA 0.019 4.586 4.527 0.067 0.000 0.293 521 F C 2.228 177.912 175.800 -0.194 0.000 1.102 521 F CA 1.388 59.316 58.000 -0.120 0.000 1.247 521 F CB -0.487 38.510 39.000 -0.006 0.000 1.017 521 F HN 0.211 nan 8.300 nan 0.000 0.475 522 R N -0.271 119.984 120.500 -0.408 0.000 2.117 522 R HA -0.255 4.125 4.340 0.067 0.000 0.243 522 R C 2.575 178.400 176.300 -0.791 0.000 1.143 522 R CA 1.823 57.411 56.100 -0.853 0.000 0.968 522 R CB -1.194 28.201 30.300 -1.509 0.000 0.863 522 R HN 0.549 nan 8.270 nan 0.000 0.444 523 c N 0.464 118.501 118.600 -0.940 0.000 2.419 523 c HA -0.036 4.574 4.570 0.067 0.000 0.281 523 c C 2.446 176.202 174.090 -0.557 0.000 1.336 523 c CA 0.473 56.099 56.329 -1.171 0.000 1.770 523 c CB -1.125 40.774 42.510 -1.018 0.000 1.929 523 c HN 0.651 nan 8.230 nan 0.000 0.509 524 L N 2.210 123.190 121.223 -0.405 0.000 1.988 524 L HA 0.010 4.391 4.340 0.067 0.000 0.207 524 L C 2.742 179.484 176.870 -0.214 0.000 1.071 524 L CA 2.946 57.636 54.840 -0.250 0.000 0.744 524 L CB -1.165 40.790 42.059 -0.173 0.000 0.893 524 L HN 0.389 nan 8.230 nan 0.000 0.433 525 V N -2.673 117.069 119.914 -0.287 0.000 2.720 525 V HA -0.147 4.013 4.120 0.067 0.000 0.256 525 V C 1.896 177.928 176.094 -0.102 0.000 1.082 525 V CA 1.966 64.178 62.300 -0.147 0.000 1.101 525 V CB -0.995 30.743 31.823 -0.142 0.000 0.693 525 V HN 0.652 nan 8.190 nan 0.000 0.479 526 E N -0.095 120.006 120.200 -0.164 0.000 2.389 526 E HA 0.156 4.546 4.350 0.067 0.000 0.199 526 E C 1.383 177.956 176.600 -0.045 0.000 0.978 526 E CA 0.462 56.814 56.400 -0.080 0.000 0.912 526 E CB 0.357 30.024 29.700 -0.054 0.000 0.907 526 E HN 0.666 nan 8.360 nan 0.000 0.494 527 K N -0.631 119.714 120.400 -0.092 0.000 2.706 527 K HA 0.129 4.489 4.320 0.067 0.000 0.179 527 K C 0.609 177.177 176.600 -0.054 0.000 1.768 527 K CA 0.246 56.514 56.287 -0.031 0.000 1.281 527 K CB 1.181 33.710 32.500 0.049 0.000 1.819 527 K HN -0.006 nan 8.250 nan 0.000 0.602 528 G N 0.561 109.290 108.800 -0.118 0.000 2.502 528 G HA2 0.214 4.214 3.960 0.067 0.000 0.305 528 G HA3 0.214 4.214 3.960 0.067 0.000 0.305 528 G C -0.413 174.438 174.900 -0.081 0.000 1.190 528 G CA -0.295 44.739 45.100 -0.109 0.000 0.933 528 G HN -0.071 nan 8.290 nan 0.000 0.503 529 D N -1.312 119.048 120.400 -0.066 0.000 2.394 529 D HA 0.059 4.739 4.640 0.067 0.000 0.226 529 D C 0.557 176.838 176.300 -0.033 0.000 0.990 529 D CA 0.490 54.474 54.000 -0.026 0.000 0.902 529 D CB 0.899 41.705 40.800 0.011 0.000 1.038 529 D HN 0.171 nan 8.370 nan 0.000 0.499 530 V N 0.249 120.109 119.914 -0.091 0.000 2.656 530 V HA 0.728 4.888 4.120 0.067 0.000 0.307 530 V C -1.560 174.347 176.094 -0.312 0.000 1.051 530 V CA -0.688 61.515 62.300 -0.162 0.000 0.893 530 V CB 1.708 33.470 31.823 -0.102 0.000 0.999 530 V HN 0.149 nan 8.190 nan 0.000 0.426 531 A N 5.578 128.192 122.820 -0.344 0.000 2.374 531 A HA 0.919 5.279 4.320 0.067 0.000 0.317 531 A C -1.445 175.872 177.584 -0.445 0.000 1.094 531 A CA -0.454 51.414 52.037 -0.282 0.000 0.765 531 A CB 1.355 20.322 19.000 -0.055 0.000 1.268 531 A HN 0.775 nan 8.150 nan 0.000 0.438 532 F N 1.953 121.936 119.950 0.056 0.000 2.434 532 F HA 0.494 5.061 4.527 0.067 0.000 0.367 532 F C 0.555 176.457 175.800 0.170 0.000 1.093 532 F CA -0.304 57.785 58.000 0.149 0.000 1.085 532 F CB 1.740 40.870 39.000 0.216 0.000 1.322 532 F HN 0.592 nan 8.300 nan 0.000 0.452 533 V N 0.010 120.105 119.914 0.302 0.000 3.426 533 V HA 0.695 4.855 4.120 0.067 0.000 0.305 533 V C -0.923 175.376 176.094 0.341 0.000 1.350 533 V CA -1.178 61.337 62.300 0.358 0.000 1.013 533 V CB 1.902 33.879 31.823 0.257 0.000 1.191 533 V HN 0.457 nan 8.190 nan 0.000 0.479 534 K N -0.406 120.120 120.400 0.210 0.000 2.281 534 K HA 0.478 4.838 4.320 0.067 0.000 0.242 534 K C 1.202 177.738 176.600 -0.107 0.000 0.971 534 K CA -0.013 56.330 56.287 0.094 0.000 0.834 534 K CB 1.276 33.703 32.500 -0.121 0.000 1.181 534 K HN 0.914 nan 8.250 nan 0.000 0.435 535 H N 1.250 120.267 119.070 -0.090 0.000 2.437 535 H HA -0.195 4.401 4.556 0.067 0.000 0.296 535 H C 0.584 175.772 175.328 -0.234 0.000 1.121 535 H CA 1.860 57.767 56.048 -0.235 0.000 1.255 535 H CB 0.093 29.427 29.762 -0.713 0.000 1.366 535 H HN 0.787 nan 8.280 nan 0.000 0.512 536 Q N 0.922 120.161 119.800 -0.934 0.000 2.201 536 Q HA 0.172 4.552 4.340 0.067 0.000 0.236 536 Q C 0.414 176.152 176.000 -0.438 0.000 0.857 536 Q CA 0.070 55.520 55.803 -0.588 0.000 1.025 536 Q CB 0.221 28.585 28.738 -0.623 0.000 1.124 536 Q HN 0.296 nan 8.270 nan 0.000 0.473 537 T N -0.159 114.149 114.554 -0.410 0.000 2.901 537 T HA 0.012 4.402 4.350 0.067 0.000 0.252 537 T C 1.934 176.351 174.700 -0.472 0.000 1.035 537 T CA 1.014 62.883 62.100 -0.385 0.000 1.142 537 T CB 0.094 68.783 68.868 -0.298 0.000 0.869 537 T HN 0.135 nan 8.240 nan 0.000 0.442 538 V N 2.089 121.689 119.914 -0.523 0.000 2.244 538 V HA -0.041 4.119 4.120 0.067 0.000 0.244 538 V C -1.453 174.429 176.094 -0.354 0.000 1.042 538 V CA 1.245 63.147 62.300 -0.665 0.000 1.006 538 V CB -1.642 29.891 31.823 -0.484 0.000 0.641 538 V HN 0.289 nan 8.190 nan 0.000 0.446 539 P HA 0.012 nan 4.420 nan 0.000 0.262 539 P C 0.354 177.576 177.300 -0.129 0.000 1.647 539 P CA 1.037 64.072 63.100 -0.109 0.000 0.865 539 P CB -0.183 31.496 31.700 -0.035 0.000 1.834 540 Q N -1.083 118.616 119.800 -0.169 0.000 1.784 540 Q HA 0.146 4.526 4.340 0.067 0.000 0.191 540 Q C 0.729 176.651 176.000 -0.130 0.000 0.694 540 Q CA 0.212 55.927 55.803 -0.147 0.000 0.794 540 Q CB 0.287 28.915 28.738 -0.183 0.000 1.209 540 Q HN 0.077 nan 8.270 nan 0.000 0.406 541 N N -0.613 117.999 118.700 -0.146 0.000 2.445 541 N HA 0.036 4.816 4.740 0.067 0.000 0.204 541 N C 0.144 175.610 175.510 -0.075 0.000 1.098 541 N CA 0.770 53.757 53.050 -0.106 0.000 0.859 541 N CB 0.950 39.421 38.487 -0.027 0.000 1.249 541 N HN 0.193 nan 8.380 nan 0.000 0.462 542 T N -1.574 112.957 114.554 -0.039 0.000 2.748 542 T HA 0.369 4.759 4.350 0.067 0.000 0.304 542 T C 1.155 175.855 174.700 0.001 0.000 1.041 542 T CA 0.178 62.300 62.100 0.036 0.000 1.033 542 T CB 0.722 69.640 68.868 0.084 0.000 0.995 542 T HN 0.333 nan 8.240 nan 0.000 0.536 543 G N 0.157 108.972 108.800 0.025 0.000 2.333 543 G HA2 0.153 4.153 3.960 0.067 0.000 0.296 543 G HA3 0.153 4.153 3.960 0.067 0.000 0.296 543 G C 1.005 175.891 174.900 -0.023 0.000 1.059 543 G CA 0.267 45.369 45.100 0.004 0.000 1.050 543 G HN 2.271 nan 8.290 nan 0.000 0.508 544 G N -0.365 108.413 108.800 -0.037 0.000 2.473 544 G HA2 -0.381 3.619 3.960 0.067 0.000 0.307 544 G HA3 -0.381 3.619 3.960 0.067 0.000 0.307 544 G C 1.041 175.899 174.900 -0.070 0.000 0.937 544 G CA 1.503 46.564 45.100 -0.064 0.000 0.947 544 G HN 1.112 nan 8.290 nan 0.000 0.513 545 K N -0.821 119.534 120.400 -0.074 0.000 2.487 545 K HA 0.031 4.391 4.320 0.067 0.000 0.192 545 K C 0.683 177.231 176.600 -0.087 0.000 1.027 545 K CA 0.326 56.571 56.287 -0.070 0.000 1.054 545 K CB 0.070 32.531 32.500 -0.065 0.000 0.824 545 K HN 0.364 nan 8.250 nan 0.000 0.510 546 N N 0.017 118.642 118.700 -0.125 0.000 2.448 546 N HA 0.219 4.999 4.740 0.067 0.000 0.279 546 N C -2.416 172.989 175.510 -0.174 0.000 1.025 546 N CA -2.162 50.796 53.050 -0.154 0.000 0.898 546 N CB 1.948 40.299 38.487 -0.226 0.000 1.303 546 N HN -0.247 nan 8.380 nan 0.000 0.495 547 P HA -0.069 nan 4.420 nan 0.000 0.216 547 P C -0.722 176.511 177.300 -0.112 0.000 1.150 547 P CA 0.921 63.967 63.100 -0.091 0.000 0.837 547 P CB 0.056 31.727 31.700 -0.049 0.000 0.786 548 D N 0.156 120.478 120.400 -0.130 0.000 2.622 548 D HA -0.109 4.571 4.640 0.067 0.000 0.227 548 D C -0.994 175.199 176.300 -0.179 0.000 1.159 548 D CA -0.205 53.730 54.000 -0.109 0.000 0.865 548 D CB -0.321 40.430 40.800 -0.081 0.000 1.207 548 D HN 0.171 nan 8.370 nan 0.000 0.492 549 P HA -0.232 nan 4.420 nan 0.000 0.209 549 P C 1.685 178.980 177.300 -0.008 0.000 1.167 549 P CA 1.796 64.918 63.100 0.038 0.000 0.941 549 P CB -0.367 31.427 31.700 0.156 0.000 0.787 550 W N 0.449 121.764 121.300 0.026 0.000 2.331 550 W HA -0.050 4.650 4.660 0.067 0.000 0.291 550 W C 1.742 178.272 176.519 0.018 0.000 1.214 550 W CA 1.385 58.740 57.345 0.016 0.000 1.228 550 W CB -2.067 27.400 29.460 0.013 0.000 1.135 550 W HN -0.018 nan 8.180 nan 0.000 0.537 551 A N 2.119 124.334 122.820 -1.009 0.000 1.997 551 A HA -0.072 4.288 4.320 0.067 0.000 0.212 551 A C 2.186 179.547 177.584 -0.371 0.000 1.178 551 A CA 1.437 52.962 52.037 -0.853 0.000 0.698 551 A CB -0.607 17.580 19.000 -1.354 0.000 0.842 551 A HN 0.341 nan 8.150 nan 0.000 0.458 552 K N 0.085 120.303 120.400 -0.303 0.000 2.090 552 K HA -0.235 4.125 4.320 0.067 0.000 0.218 552 K C -0.112 176.433 176.600 -0.092 0.000 1.055 552 K CA 1.990 58.182 56.287 -0.157 0.000 0.941 552 K CB -0.564 31.872 32.500 -0.106 0.000 0.722 552 K HN 0.322 nan 8.250 nan 0.000 0.458 553 N N 1.036 119.699 118.700 -0.062 0.000 3.114 553 N HA 0.295 5.075 4.740 0.067 0.000 0.289 553 N C -1.201 174.320 175.510 0.019 0.000 1.519 553 N CA -0.084 52.956 53.050 -0.016 0.000 1.026 553 N CB 0.676 39.160 38.487 -0.004 0.000 1.306 553 N HN 0.173 nan 8.380 nan 0.000 0.495 554 L N 0.473 121.718 121.223 0.037 0.000 2.370 554 L HA 0.499 4.879 4.340 0.067 0.000 0.266 554 L C -0.241 176.721 176.870 0.153 0.000 1.002 554 L CA -0.856 54.064 54.840 0.134 0.000 0.818 554 L CB 2.089 44.256 42.059 0.180 0.000 1.325 554 L HN 0.046 nan 8.230 nan 0.000 0.418 555 N N 1.451 120.282 118.700 0.218 0.000 2.399 555 N HA 0.100 4.880 4.740 0.067 0.000 0.284 555 N C 0.307 175.977 175.510 0.265 0.000 1.025 555 N CA -0.414 52.739 53.050 0.172 0.000 0.885 555 N CB 2.533 41.071 38.487 0.085 0.000 1.339 555 N HN 0.713 nan 8.380 nan 0.000 0.487 556 E N 1.376 121.697 120.200 0.201 0.000 2.352 556 E HA -0.219 4.171 4.350 0.067 0.000 0.203 556 E C 0.490 177.213 176.600 0.205 0.000 1.024 556 E CA 1.360 57.878 56.400 0.197 0.000 0.842 556 E CB 0.306 30.055 29.700 0.081 0.000 0.753 556 E HN 0.278 nan 8.360 nan 0.000 0.508 557 K N 0.311 120.793 120.400 0.137 0.000 2.400 557 K HA -0.013 4.347 4.320 0.067 0.000 0.194 557 K C 0.872 177.488 176.600 0.027 0.000 1.033 557 K CA 0.438 56.769 56.287 0.074 0.000 1.021 557 K CB 0.246 32.765 32.500 0.032 0.000 0.808 557 K HN 0.204 nan 8.250 nan 0.000 0.505 558 D N 0.006 120.390 120.400 -0.026 0.000 2.347 558 D HA -0.040 4.640 4.640 0.067 0.000 0.213 558 D C 0.080 176.079 176.300 -0.502 0.000 0.985 558 D CA 0.591 54.394 54.000 -0.328 0.000 0.879 558 D CB 0.076 40.539 40.800 -0.560 0.000 0.919 558 D HN 0.163 nan 8.370 nan 0.000 0.526 559 Y N 0.653 121.001 120.300 0.080 0.000 2.549 559 Y HA 0.492 5.082 4.550 0.067 0.000 0.339 559 Y C 0.512 176.448 175.900 0.060 0.000 1.053 559 Y CA -1.076 57.078 58.100 0.090 0.000 1.105 559 Y CB 1.473 40.033 38.460 0.166 0.000 1.258 559 Y HN -0.293 nan 8.280 nan 0.000 0.478 560 E N 1.847 122.172 120.200 0.208 0.000 2.393 560 E HA 0.642 5.033 4.350 0.067 0.000 0.273 560 E C -1.824 174.842 176.600 0.110 0.000 0.918 560 E CA -1.200 55.274 56.400 0.122 0.000 0.773 560 E CB 2.571 32.316 29.700 0.074 0.000 1.275 560 E HN 0.451 nan 8.360 nan 0.000 0.451 561 L N 0.318 121.587 121.223 0.077 0.000 2.296 561 L HA 0.462 4.842 4.340 0.067 0.000 0.286 561 L C -0.239 176.652 176.870 0.035 0.000 1.023 561 L CA -0.924 53.950 54.840 0.056 0.000 0.812 561 L CB 0.278 42.374 42.059 0.061 0.000 1.223 561 L HN 0.306 nan 8.230 nan 0.000 0.421 562 L N 2.079 123.322 121.223 0.033 0.000 2.485 562 L HA 0.294 4.674 4.340 0.067 0.000 0.275 562 L C -0.112 176.722 176.870 -0.061 0.000 1.207 562 L CA -0.039 54.827 54.840 0.042 0.000 0.855 562 L CB 0.417 42.564 42.059 0.147 0.000 1.114 562 L HN 0.804 nan 8.230 nan 0.000 0.485 563 c N 1.309 119.872 118.600 -0.062 0.000 2.967 563 c HA 0.434 5.044 4.570 0.067 0.000 0.372 563 c C 1.717 175.690 174.090 -0.195 0.000 1.455 563 c CA -0.934 55.305 56.329 -0.149 0.000 1.638 563 c CB 1.098 43.556 42.510 -0.087 0.000 2.096 563 c HN 0.894 nan 8.230 nan 0.000 0.466 564 L N 1.546 122.647 121.223 -0.203 0.000 2.114 564 L HA -0.270 4.110 4.340 0.067 0.000 0.245 564 L C 1.240 178.101 176.870 -0.015 0.000 1.114 564 L CA 2.493 57.244 54.840 -0.148 0.000 0.843 564 L CB -1.033 40.961 42.059 -0.108 0.000 0.945 564 L HN 0.852 nan 8.230 nan 0.000 0.446 565 D N -0.504 119.909 120.400 0.022 0.000 2.706 565 D HA 0.317 4.997 4.640 0.067 0.000 0.236 565 D C 1.148 177.514 176.300 0.109 0.000 1.231 565 D CA 0.344 54.392 54.000 0.079 0.000 0.828 565 D CB 0.236 41.064 40.800 0.047 0.000 1.015 565 D HN 0.563 nan 8.370 nan 0.000 0.484 566 G N -0.109 108.786 108.800 0.157 0.000 2.179 566 G HA2 -0.308 3.692 3.960 0.067 0.000 0.260 566 G HA3 -0.308 3.692 3.960 0.067 0.000 0.260 566 G C 0.618 175.585 174.900 0.112 0.000 0.977 566 G CA 0.562 45.767 45.100 0.175 0.000 0.641 566 G HN 0.749 nan 8.290 nan 0.000 0.533 567 T N -2.004 112.592 114.554 0.069 0.000 2.814 567 T HA 0.795 5.185 4.350 0.067 0.000 0.284 567 T C 0.461 175.186 174.700 0.041 0.000 0.998 567 T CA -0.249 61.878 62.100 0.044 0.000 0.935 567 T CB 1.735 70.615 68.868 0.020 0.000 1.167 567 T HN 0.554 nan 8.240 nan 0.000 0.545 568 R N -0.584 119.933 120.500 0.030 0.000 2.930 568 R HA 0.818 5.198 4.340 0.067 0.000 0.257 568 R C -0.886 175.423 176.300 0.014 0.000 1.107 568 R CA -1.135 54.982 56.100 0.029 0.000 0.999 568 R CB 1.853 32.176 30.300 0.038 0.000 1.209 568 R HN 0.621 nan 8.270 nan 0.000 0.486 569 K N 0.086 120.497 120.400 0.018 0.000 2.685 569 K HA 0.286 4.646 4.320 0.067 0.000 0.290 569 K C -2.974 173.637 176.600 0.019 0.000 1.018 569 K CA -1.685 54.606 56.287 0.007 0.000 0.860 569 K CB 2.469 34.964 32.500 -0.010 0.000 1.498 569 K HN 0.298 nan 8.250 nan 0.000 0.390 570 P HA 0.009 nan 4.420 nan 0.000 0.272 570 P C 0.738 178.055 177.300 0.027 0.000 1.223 570 P CA -0.378 62.733 63.100 0.018 0.000 0.784 570 P CB 0.639 32.335 31.700 -0.006 0.000 0.923 571 V N 1.988 121.937 119.914 0.058 0.000 2.324 571 V HA -0.251 3.909 4.120 0.067 0.000 0.250 571 V C 1.750 177.891 176.094 0.078 0.000 1.060 571 V CA 1.904 64.250 62.300 0.077 0.000 1.042 571 V CB -1.063 30.805 31.823 0.075 0.000 0.650 571 V HN 0.667 nan 8.190 nan 0.000 0.450 572 E N -0.648 119.556 120.200 0.006 0.000 2.512 572 E HA -0.080 4.310 4.350 0.067 0.000 0.195 572 E C 1.502 177.914 176.600 -0.313 0.000 1.083 572 E CA 0.071 56.413 56.400 -0.097 0.000 0.873 572 E CB 0.030 29.681 29.700 -0.081 0.000 0.897 572 E HN 0.671 nan 8.360 nan 0.000 0.514 573 E N -0.302 119.772 120.200 -0.210 0.000 2.481 573 E HA -0.053 4.337 4.350 0.067 0.000 0.198 573 E C 0.962 177.413 176.600 -0.249 0.000 1.027 573 E CA -0.164 56.084 56.400 -0.253 0.000 0.900 573 E CB 0.144 29.771 29.700 -0.122 0.000 0.993 573 E HN 0.405 nan 8.360 nan 0.000 0.482 574 Y N 0.337 120.581 120.300 -0.093 0.000 2.240 574 Y HA -0.337 4.254 4.550 0.067 0.000 0.278 574 Y C 1.997 177.752 175.900 -0.243 0.000 1.247 574 Y CA 1.115 59.139 58.100 -0.127 0.000 1.183 574 Y CB -1.348 37.040 38.460 -0.119 0.000 0.956 574 Y HN -0.016 nan 8.280 nan 0.000 0.533 575 A N 0.350 123.064 122.820 -0.177 0.000 2.216 575 A HA -0.060 4.300 4.320 0.067 0.000 0.214 575 A C 1.454 179.033 177.584 -0.007 0.000 1.160 575 A CA 1.226 53.109 52.037 -0.256 0.000 0.725 575 A CB -0.498 18.306 19.000 -0.327 0.000 0.784 575 A HN 0.700 nan 8.150 nan 0.000 0.472 576 N N -2.148 116.544 118.700 -0.014 0.000 2.118 576 N HA 0.110 4.890 4.740 0.067 0.000 0.226 576 N C -0.519 174.934 175.510 -0.095 0.000 1.305 576 N CA 0.162 53.182 53.050 -0.050 0.000 0.890 576 N CB 0.502 38.950 38.487 -0.065 0.000 1.118 576 N HN 0.310 nan 8.380 nan 0.000 0.511 577 c N 3.600 122.182 118.600 -0.030 0.000 2.978 577 c HA 0.481 5.091 4.570 0.067 0.000 0.274 577 c C -0.879 173.232 174.090 0.035 0.000 1.087 577 c CA -0.286 56.010 56.329 -0.056 0.000 1.453 577 c CB -1.278 41.221 42.510 -0.018 0.000 1.838 577 c HN 0.530 nan 8.230 nan 0.000 0.470 578 H N 2.907 121.957 119.070 -0.033 0.000 3.003 578 H HA 0.331 4.927 4.556 0.067 0.000 0.327 578 H C -0.418 174.876 175.328 -0.057 0.000 1.353 578 H CA -0.771 55.274 56.048 -0.006 0.000 1.142 578 H CB 0.592 30.421 29.762 0.111 0.000 1.864 578 H HN 0.348 nan 8.280 nan 0.000 0.529 579 L N 0.692 121.977 121.223 0.102 0.000 1.938 579 L HA 0.302 4.682 4.340 0.067 0.000 0.212 579 L C 1.181 178.152 176.870 0.169 0.000 1.085 579 L CA 1.759 56.602 54.840 0.005 0.000 0.760 579 L CB -0.514 41.579 42.059 0.056 0.000 0.888 579 L HN 0.774 nan 8.230 nan 0.000 0.433 580 A N -0.926 122.063 122.820 0.282 0.000 2.588 580 A HA 0.663 5.023 4.320 0.067 0.000 0.290 580 A C -1.204 176.465 177.584 0.142 0.000 1.136 580 A CA -0.578 51.619 52.037 0.267 0.000 0.681 580 A CB 1.366 20.483 19.000 0.195 0.000 1.282 580 A HN 0.169 nan 8.150 nan 0.000 0.421 581 R N 0.370 120.854 120.500 -0.028 0.000 2.346 581 R HA 0.645 5.025 4.340 0.067 0.000 0.311 581 R C -0.179 175.854 176.300 -0.445 0.000 0.983 581 R CA 0.218 56.112 56.100 -0.343 0.000 0.880 581 R CB 1.365 31.352 30.300 -0.521 0.000 1.100 581 R HN 1.198 nan 8.270 nan 0.000 0.453 582 A N 7.571 130.003 122.820 -0.647 0.000 2.457 582 A HA 0.292 4.652 4.320 0.067 0.000 0.298 582 A C -2.074 175.141 177.584 -0.615 0.000 1.288 582 A CA -1.372 50.235 52.037 -0.718 0.000 0.956 582 A CB -0.390 17.841 19.000 -1.281 0.000 1.135 582 A HN 0.655 nan 8.150 nan 0.000 0.535 583 P HA 0.054 nan 4.420 nan 0.000 0.269 583 P C -0.604 176.652 177.300 -0.073 0.000 1.215 583 P CA -0.298 62.551 63.100 -0.419 0.000 0.780 583 P CB 0.765 32.145 31.700 -0.533 0.000 0.898 584 N N 0.599 119.339 118.700 0.067 0.000 2.463 584 N HA 0.156 4.936 4.740 0.067 0.000 0.270 584 N C 0.399 176.159 175.510 0.416 0.000 1.205 584 N CA -0.410 52.819 53.050 0.298 0.000 0.974 584 N CB -0.058 38.474 38.487 0.073 0.000 1.197 584 N HN 0.484 nan 8.380 nan 0.000 0.504 585 H N -0.265 118.975 119.070 0.284 0.000 2.998 585 H HA 0.282 4.878 4.556 0.067 0.000 0.353 585 H C -0.170 175.239 175.328 0.135 0.000 1.099 585 H CA -0.254 55.930 56.048 0.226 0.000 1.393 585 H CB 0.549 30.468 29.762 0.261 0.000 1.343 585 H HN 0.508 nan 8.280 nan 0.000 0.609 586 A N 2.558 125.480 122.820 0.170 0.000 2.449 586 A HA 0.409 4.769 4.320 0.067 0.000 0.302 586 A C -0.662 176.909 177.584 -0.020 0.000 1.048 586 A CA -0.726 51.278 52.037 -0.055 0.000 0.708 586 A CB 1.347 20.042 19.000 -0.508 0.000 1.274 586 A HN 0.450 nan 8.150 nan 0.000 0.410 587 V N 2.806 122.723 119.914 0.005 0.000 2.455 587 V HA 0.405 4.565 4.120 0.067 0.000 0.273 587 V C 0.539 176.572 176.094 -0.102 0.000 1.045 587 V CA 0.019 62.333 62.300 0.023 0.000 0.976 587 V CB 0.712 32.643 31.823 0.181 0.000 0.993 587 V HN 1.003 nan 8.190 nan 0.000 0.475 588 V N 2.678 122.504 119.914 -0.148 0.000 2.881 588 V HA 1.008 5.168 4.120 0.067 0.000 0.316 588 V C -0.302 175.681 176.094 -0.184 0.000 1.070 588 V CA -0.127 62.082 62.300 -0.151 0.000 0.976 588 V CB 2.042 33.788 31.823 -0.127 0.000 1.038 588 V HN 0.883 nan 8.190 nan 0.000 0.446 589 T N 1.188 115.654 114.554 -0.146 0.000 2.665 589 T HA 0.440 4.830 4.350 0.067 0.000 0.303 589 T C -0.752 173.875 174.700 -0.122 0.000 1.334 589 T CA -0.788 61.221 62.100 -0.152 0.000 1.011 589 T CB 1.915 70.708 68.868 -0.126 0.000 1.573 589 T HN 1.136 nan 8.240 nan 0.000 0.492 590 R N 0.625 121.046 120.500 -0.131 0.000 2.560 590 R HA 0.433 4.813 4.340 0.067 0.000 0.270 590 R C 0.966 177.227 176.300 -0.064 0.000 1.074 590 R CA -0.449 55.574 56.100 -0.128 0.000 1.140 590 R CB 0.731 30.909 30.300 -0.204 0.000 1.073 590 R HN 0.535 nan 8.270 nan 0.000 0.527 591 K N 1.253 121.632 120.400 -0.035 0.000 2.007 591 K HA -0.111 4.249 4.320 0.067 0.000 0.206 591 K C 0.833 177.446 176.600 0.021 0.000 1.047 591 K CA 2.102 58.391 56.287 0.003 0.000 0.937 591 K CB -0.174 32.333 32.500 0.012 0.000 0.718 591 K HN 0.739 nan 8.250 nan 0.000 0.438 592 D N -0.322 120.097 120.400 0.032 0.000 2.417 592 D HA -0.149 4.531 4.640 0.067 0.000 0.240 592 D C 0.668 176.994 176.300 0.044 0.000 1.062 592 D CA 0.711 54.743 54.000 0.053 0.000 0.959 592 D CB 0.140 40.997 40.800 0.094 0.000 0.877 592 D HN 0.098 nan 8.370 nan 0.000 0.528 593 K N -0.225 120.191 120.400 0.026 0.000 2.554 593 K HA 0.056 4.416 4.320 0.067 0.000 0.211 593 K C 1.465 178.088 176.600 0.039 0.000 1.226 593 K CA -0.049 56.252 56.287 0.024 0.000 1.025 593 K CB 0.608 33.102 32.500 -0.010 0.000 1.021 593 K HN 0.022 nan 8.250 nan 0.000 0.600 594 E N 0.693 120.925 120.200 0.052 0.000 2.049 594 E HA -0.266 4.124 4.350 0.067 0.000 0.198 594 E C 1.744 178.447 176.600 0.172 0.000 1.007 594 E CA 1.773 58.233 56.400 0.100 0.000 0.809 594 E CB -0.083 29.689 29.700 0.120 0.000 0.749 594 E HN 0.290 nan 8.360 nan 0.000 0.450 595 A N 0.716 123.615 122.820 0.132 0.000 1.881 595 A HA -0.313 4.047 4.320 0.067 0.000 0.219 595 A C 2.613 180.277 177.584 0.135 0.000 1.215 595 A CA 1.983 54.094 52.037 0.123 0.000 0.648 595 A CB -1.362 17.681 19.000 0.072 0.000 0.832 595 A HN 0.615 nan 8.150 nan 0.000 0.455 596 c N -1.412 117.248 118.600 0.099 0.000 2.429 596 c HA -0.057 4.553 4.570 0.067 0.000 0.277 596 c C 2.774 176.930 174.090 0.110 0.000 1.262 596 c CA 1.011 57.394 56.329 0.091 0.000 1.733 596 c CB -1.387 41.163 42.510 0.066 0.000 2.010 596 c HN 0.485 nan 8.230 nan 0.000 0.483 597 V N -0.058 119.917 119.914 0.102 0.000 2.332 597 V HA -0.263 3.898 4.120 0.067 0.000 0.248 597 V C 2.151 178.303 176.094 0.097 0.000 1.055 597 V CA 2.320 64.679 62.300 0.100 0.000 1.038 597 V CB -0.967 30.883 31.823 0.044 0.000 0.651 597 V HN 0.607 nan 8.190 nan 0.000 0.450 598 H N -0.415 118.702 119.070 0.078 0.000 2.321 598 H HA -0.120 4.476 4.556 0.067 0.000 0.300 598 H C 2.396 177.759 175.328 0.059 0.000 1.087 598 H CA 1.883 57.969 56.048 0.063 0.000 1.319 598 H CB 0.013 29.799 29.762 0.041 0.000 1.379 598 H HN 0.124 nan 8.280 nan 0.000 0.501 599 K N 0.880 121.397 120.400 0.195 0.000 1.970 599 K HA -0.154 4.206 4.320 0.067 0.000 0.225 599 K C 2.175 178.836 176.600 0.101 0.000 1.045 599 K CA 1.547 57.908 56.287 0.122 0.000 1.002 599 K CB -0.756 31.803 32.500 0.098 0.000 0.743 599 K HN 0.130 nan 8.250 nan 0.000 0.445 600 I N 1.728 122.362 120.570 0.107 0.000 2.113 600 I HA -0.346 3.864 4.170 0.067 0.000 0.242 600 I C 2.449 178.657 176.117 0.151 0.000 1.057 600 I CA 1.412 62.782 61.300 0.116 0.000 1.314 600 I CB -0.468 37.602 38.000 0.115 0.000 1.022 600 I HN 0.200 nan 8.210 nan 0.000 0.408 601 L N -0.477 120.857 121.223 0.185 0.000 2.042 601 L HA -0.226 4.154 4.340 0.067 0.000 0.210 601 L C 2.735 179.650 176.870 0.076 0.000 1.076 601 L CA 1.249 56.219 54.840 0.216 0.000 0.749 601 L CB -0.614 41.597 42.059 0.254 0.000 0.893 601 L HN 0.248 nan 8.230 nan 0.000 0.432 602 R N -0.028 120.475 120.500 0.005 0.000 2.120 602 R HA -0.146 4.234 4.340 0.067 0.000 0.234 602 R C 2.140 178.206 176.300 -0.391 0.000 1.123 602 R CA 1.184 57.176 56.100 -0.179 0.000 0.975 602 R CB -0.377 29.867 30.300 -0.093 0.000 0.866 602 R HN 0.603 nan 8.270 nan 0.000 0.446 603 Q N 0.151 119.873 119.800 -0.132 0.000 2.033 603 Q HA -0.089 4.291 4.340 0.067 0.000 0.196 603 Q C 2.113 178.105 176.000 -0.013 0.000 0.970 603 Q CA 0.735 56.500 55.803 -0.063 0.000 0.828 603 Q CB -0.054 28.708 28.738 0.039 0.000 0.895 603 Q HN 0.225 nan 8.270 nan 0.000 0.440 604 Q N 1.076 120.944 119.800 0.113 0.000 2.152 604 Q HA -0.246 4.134 4.340 0.067 0.000 0.206 604 Q C 2.015 178.073 176.000 0.098 0.000 0.985 604 Q CA 2.003 57.975 55.803 0.282 0.000 0.863 604 Q CB -0.335 28.740 28.738 0.562 0.000 0.904 604 Q HN 0.650 nan 8.270 nan 0.000 0.422 605 Q N -1.177 118.602 119.800 -0.036 0.000 2.378 605 Q HA -0.070 4.310 4.340 0.067 0.000 0.205 605 Q C 1.238 177.245 176.000 0.012 0.000 0.954 605 Q CA 1.016 56.767 55.803 -0.087 0.000 0.901 605 Q CB -0.185 28.555 28.738 0.003 0.000 0.981 605 Q HN 0.583 nan 8.270 nan 0.000 0.483 606 H N -0.141 118.889 119.070 -0.067 0.000 2.482 606 H HA 0.141 4.738 4.556 0.067 0.000 0.286 606 H C 1.823 177.033 175.328 -0.197 0.000 1.017 606 H CA 0.503 56.496 56.048 -0.093 0.000 1.322 606 H CB 0.496 30.225 29.762 -0.054 0.000 1.426 606 H HN 0.168 nan 8.280 nan 0.000 0.546 607 L N -0.391 120.711 121.223 -0.201 0.000 2.127 607 L HA -0.047 4.333 4.340 0.067 0.000 0.203 607 L C 0.407 176.721 176.870 -0.926 0.000 1.080 607 L CA 1.025 55.475 54.840 -0.651 0.000 0.768 607 L CB 0.295 41.775 42.059 -0.965 0.000 0.924 607 L HN 0.244 nan 8.230 nan 0.000 0.444 608 F N -1.159 118.730 119.950 -0.102 0.000 2.815 608 F HA 0.351 4.918 4.527 0.067 0.000 0.323 608 F C 1.123 176.633 175.800 -0.482 0.000 1.151 608 F CA -0.755 57.075 58.000 -0.284 0.000 1.191 608 F CB -0.575 38.221 39.000 -0.339 0.000 1.069 608 F HN -0.177 nan 8.300 nan 0.000 0.514 609 G N 0.491 109.162 108.800 -0.215 0.000 2.684 609 G HA2 0.210 4.210 3.960 0.067 0.000 0.255 609 G HA3 0.210 4.210 3.960 0.067 0.000 0.255 609 G C 1.142 175.982 174.900 -0.100 0.000 1.219 609 G CA 0.252 45.240 45.100 -0.187 0.000 0.901 609 G HN 0.293 nan 8.290 nan 0.000 0.548 610 S N -0.396 115.364 115.700 0.101 0.000 2.419 610 S HA -0.254 4.257 4.470 0.067 0.000 0.235 610 S C 1.972 176.579 174.600 0.011 0.000 1.019 610 S CA 1.478 59.723 58.200 0.075 0.000 0.982 610 S CB -0.599 62.680 63.200 0.131 0.000 0.789 610 S HN 0.750 nan 8.310 nan 0.000 0.490 611 N N 1.433 120.140 118.700 0.013 0.000 2.103 611 N HA -0.222 4.558 4.740 0.067 0.000 0.200 611 N C 0.764 176.259 175.510 -0.026 0.000 1.016 611 N CA 2.077 55.121 53.050 -0.009 0.000 0.890 611 N CB -0.707 37.770 38.487 -0.015 0.000 1.075 611 N HN 0.426 nan 8.380 nan 0.000 0.506 612 V N 2.524 122.412 119.914 -0.042 0.000 2.287 612 V HA 0.059 4.219 4.120 0.067 0.000 0.246 612 V C 1.211 177.281 176.094 -0.041 0.000 1.165 612 V CA 0.503 62.778 62.300 -0.041 0.000 1.088 612 V CB -0.157 31.638 31.823 -0.047 0.000 1.242 612 V HN 0.514 nan 8.190 nan 0.000 0.497 613 T N 0.774 115.310 114.554 -0.030 0.000 3.160 613 T HA -0.028 4.362 4.350 0.067 0.000 0.257 613 T C 0.946 175.632 174.700 -0.023 0.000 1.147 613 T CA 0.437 62.520 62.100 -0.028 0.000 1.064 613 T CB -0.392 68.466 68.868 -0.018 0.000 0.949 613 T HN 0.654 nan 8.240 nan 0.000 0.526 614 D N 1.125 121.513 120.400 -0.020 0.000 2.745 614 D HA 0.002 4.682 4.640 0.067 0.000 0.229 614 D C -0.199 176.094 176.300 -0.012 0.000 1.088 614 D CA -0.658 53.335 54.000 -0.012 0.000 1.054 614 D CB -1.064 39.732 40.800 -0.007 0.000 1.132 614 D HN 0.341 nan 8.370 nan 0.000 0.464 615 c N 2.052 120.640 118.600 -0.020 0.000 2.687 615 c HA 0.304 4.914 4.570 0.067 0.000 0.465 615 c C 1.758 175.841 174.090 -0.011 0.000 1.304 615 c CA -0.298 56.014 56.329 -0.027 0.000 1.620 615 c CB -2.131 40.346 42.510 -0.054 0.000 2.212 615 c HN 0.570 nan 8.230 nan 0.000 0.616 616 S N 0.904 116.605 115.700 0.002 0.000 2.289 616 S HA 0.156 4.666 4.470 0.067 0.000 0.193 616 S C 1.905 176.516 174.600 0.018 0.000 1.002 616 S CA 1.467 59.672 58.200 0.009 0.000 0.951 616 S CB -0.368 62.838 63.200 0.010 0.000 0.920 616 S HN 0.701 nan 8.310 nan 0.000 0.502 617 G N 3.103 111.919 108.800 0.026 0.000 2.408 617 G HA2 0.053 4.053 3.960 0.067 0.000 0.213 617 G HA3 0.053 4.053 3.960 0.067 0.000 0.213 617 G C 0.622 175.556 174.900 0.056 0.000 1.177 617 G CA 0.034 45.156 45.100 0.036 0.000 0.802 617 G HN 0.733 nan 8.290 nan 0.000 0.533 618 N N -0.154 118.587 118.700 0.068 0.000 2.207 618 N HA 0.073 4.853 4.740 0.067 0.000 0.223 618 N C -0.833 174.754 175.510 0.128 0.000 1.339 618 N CA -0.089 53.030 53.050 0.114 0.000 0.889 618 N CB 0.481 39.045 38.487 0.127 0.000 1.128 618 N HN 0.151 nan 8.380 nan 0.000 0.456 619 F N -0.323 119.622 119.950 -0.008 0.000 2.436 619 F HA 0.459 5.026 4.527 0.067 0.000 0.340 619 F C -1.048 174.688 175.800 -0.106 0.000 1.113 619 F CA -1.097 56.838 58.000 -0.108 0.000 1.022 619 F CB 0.829 39.681 39.000 -0.246 0.000 1.128 619 F HN 0.418 nan 8.300 nan 0.000 0.466 620 c N 7.987 125.914 118.600 -1.121 0.000 2.316 620 c HA 0.297 4.907 4.570 0.067 0.000 0.324 620 c C 1.680 174.955 174.090 -1.359 0.000 1.226 620 c CA -1.043 54.666 56.329 -1.034 0.000 1.450 620 c CB 0.412 42.654 42.510 -0.447 0.000 2.123 620 c HN 1.084 nan 8.230 nan 0.000 0.454 621 L N 1.098 121.375 121.223 -1.578 0.000 2.270 621 L HA -0.141 4.239 4.340 0.067 0.000 0.217 621 L C 0.718 177.026 176.870 -0.936 0.000 1.107 621 L CA 1.974 55.969 54.840 -1.407 0.000 0.772 621 L CB -0.113 40.868 42.059 -1.798 0.000 0.902 621 L HN 0.710 nan 8.230 nan 0.000 0.439 622 F N -1.098 118.618 119.950 -0.390 0.000 2.855 622 F HA 0.358 4.925 4.527 0.067 0.000 0.317 622 F C 0.427 176.150 175.800 -0.129 0.000 1.169 622 F CA -0.631 57.242 58.000 -0.212 0.000 1.299 622 F CB -0.046 38.828 39.000 -0.211 0.000 0.962 622 F HN -0.162 nan 8.300 nan 0.000 0.506 623 R N -0.049 120.430 120.500 -0.035 0.000 2.686 623 R HA 0.758 5.138 4.340 0.067 0.000 0.283 623 R C -0.931 175.376 176.300 0.012 0.000 0.978 623 R CA -0.503 55.588 56.100 -0.014 0.000 0.897 623 R CB 1.726 31.985 30.300 -0.067 0.000 1.192 623 R HN -0.001 nan 8.270 nan 0.000 0.457 624 S N 1.469 117.191 115.700 0.036 0.000 2.526 624 S HA 0.168 4.678 4.470 0.067 0.000 0.293 624 S C 0.392 175.012 174.600 0.033 0.000 1.092 624 S CA -0.757 57.474 58.200 0.051 0.000 0.980 624 S CB 1.810 65.048 63.200 0.064 0.000 1.048 624 S HN 0.721 nan 8.310 nan 0.000 0.483 625 E N 2.175 122.403 120.200 0.046 0.000 2.110 625 E HA -0.109 4.281 4.350 0.067 0.000 0.193 625 E C 1.110 177.700 176.600 -0.016 0.000 0.988 625 E CA 1.892 58.313 56.400 0.035 0.000 0.804 625 E CB 0.034 29.783 29.700 0.082 0.000 0.745 625 E HN 0.659 nan 8.360 nan 0.000 0.458 626 T N -1.040 113.481 114.554 -0.056 0.000 3.178 626 T HA 0.227 4.617 4.350 0.067 0.000 0.184 626 T C -0.285 174.385 174.700 -0.049 0.000 0.752 626 T CA 0.248 62.269 62.100 -0.132 0.000 2.066 626 T CB 0.073 68.778 68.868 -0.271 0.000 2.261 626 T HN -0.050 nan 8.240 nan 0.000 0.422 627 K N 0.969 121.354 120.400 -0.024 0.000 2.561 627 K HA 0.304 4.664 4.320 0.067 0.000 0.254 627 K C -1.981 174.646 176.600 0.046 0.000 0.942 627 K CA -0.331 55.964 56.287 0.012 0.000 0.818 627 K CB 0.814 33.317 32.500 0.005 0.000 1.306 627 K HN 0.295 nan 8.250 nan 0.000 0.435 628 D N 2.747 123.189 120.400 0.069 0.000 2.697 628 D HA -0.210 4.470 4.640 0.067 0.000 0.235 628 D C -0.730 175.648 176.300 0.129 0.000 1.167 628 D CA 1.073 55.139 54.000 0.109 0.000 0.656 628 D CB -0.687 40.179 40.800 0.109 0.000 1.025 628 D HN 0.452 nan 8.370 nan 0.000 0.419 629 L N 0.378 121.678 121.223 0.129 0.000 2.290 629 L HA 0.295 4.675 4.340 0.067 0.000 0.284 629 L C 2.011 178.969 176.870 0.146 0.000 1.078 629 L CA -0.591 54.327 54.840 0.131 0.000 0.815 629 L CB 0.907 43.041 42.059 0.124 0.000 1.162 629 L HN 0.234 nan 8.230 nan 0.000 0.435 630 L N 1.558 122.840 121.223 0.098 0.000 3.417 630 L HA -0.341 4.039 4.340 0.067 0.000 0.368 630 L C -0.361 176.337 176.870 -0.286 0.000 0.810 630 L CA 1.453 56.266 54.840 -0.045 0.000 3.108 630 L CB -1.030 40.971 42.059 -0.098 0.000 0.687 630 L HN 0.421 nan 8.230 nan 0.000 0.756 631 F N -1.149 118.931 119.950 0.218 0.000 2.629 631 F HA 0.536 5.103 4.527 0.067 0.000 0.316 631 F C 0.580 176.479 175.800 0.164 0.000 1.081 631 F CA -0.919 57.212 58.000 0.218 0.000 0.954 631 F CB 0.977 40.100 39.000 0.204 0.000 1.337 631 F HN -0.213 nan 8.300 nan 0.000 0.474 632 R N 1.082 121.777 120.500 0.325 0.000 2.643 632 R HA 0.081 4.461 4.340 0.067 0.000 0.270 632 R C 0.029 176.413 176.300 0.140 0.000 1.061 632 R CA -0.252 55.946 56.100 0.163 0.000 1.107 632 R CB 0.526 30.833 30.300 0.012 0.000 0.999 632 R HN 0.641 nan 8.270 nan 0.000 0.460 633 D N 1.528 121.981 120.400 0.089 0.000 2.310 633 D HA -0.117 4.563 4.640 0.067 0.000 0.212 633 D C 0.717 177.042 176.300 0.042 0.000 0.965 633 D CA 1.211 55.259 54.000 0.079 0.000 0.879 633 D CB 0.058 40.889 40.800 0.051 0.000 0.921 633 D HN 0.553 nan 8.370 nan 0.000 0.510 634 D N 0.105 120.508 120.400 0.006 0.000 2.319 634 D HA -0.036 4.644 4.640 0.067 0.000 0.230 634 D C 0.359 176.718 176.300 0.097 0.000 1.094 634 D CA -0.008 53.997 54.000 0.008 0.000 0.856 634 D CB -0.624 40.127 40.800 -0.081 0.000 0.915 634 D HN -0.172 nan 8.370 nan 0.000 0.517 635 T N 0.010 114.585 114.554 0.035 0.000 2.926 635 T HA 0.204 4.594 4.350 0.067 0.000 0.307 635 T C 1.338 175.831 174.700 -0.345 0.000 1.059 635 T CA -0.363 61.620 62.100 -0.197 0.000 1.122 635 T CB 2.311 70.828 68.868 -0.585 0.000 0.972 635 T HN -0.132 nan 8.240 nan 0.000 0.545 636 V N 0.608 120.289 119.914 -0.389 0.000 3.250 636 V HA 0.213 4.373 4.120 0.067 0.000 0.240 636 V C 0.437 176.397 176.094 -0.224 0.000 1.275 636 V CA 0.206 62.375 62.300 -0.219 0.000 1.206 636 V CB 0.451 32.212 31.823 -0.103 0.000 0.976 636 V HN 1.152 nan 8.190 nan 0.000 0.467 637 c N -0.955 117.431 118.600 -0.356 0.000 3.303 637 c HA 0.592 5.202 4.570 0.067 0.000 0.340 637 c C -1.040 172.898 174.090 -0.253 0.000 1.274 637 c CA -1.364 54.855 56.329 -0.183 0.000 1.234 637 c CB 0.523 43.005 42.510 -0.047 0.000 1.532 637 c HN 0.162 nan 8.230 nan 0.000 0.483 638 L N 2.223 123.368 121.223 -0.130 0.000 2.264 638 L HA 0.624 5.004 4.340 0.067 0.000 0.287 638 L C 0.798 177.638 176.870 -0.051 0.000 1.039 638 L CA -0.174 54.605 54.840 -0.103 0.000 0.829 638 L CB 0.898 42.940 42.059 -0.029 0.000 1.211 638 L HN 0.980 nan 8.230 nan 0.000 0.427 639 A N 4.280 127.061 122.820 -0.065 0.000 2.409 639 A HA 0.251 4.611 4.320 0.067 0.000 0.262 639 A C 0.214 177.777 177.584 -0.035 0.000 1.113 639 A CA -0.404 51.611 52.037 -0.037 0.000 0.790 639 A CB 0.335 19.309 19.000 -0.044 0.000 1.046 639 A HN 0.619 nan 8.150 nan 0.000 0.496 640 K N 2.166 122.548 120.400 -0.031 0.000 2.401 640 K HA 0.198 4.558 4.320 0.067 0.000 0.278 640 K C -0.671 175.771 176.600 -0.263 0.000 1.018 640 K CA 0.245 56.505 56.287 -0.045 0.000 0.981 640 K CB 0.271 32.738 32.500 -0.056 0.000 0.933 640 K HN 0.652 nan 8.250 nan 0.000 0.477 641 L N 5.083 126.237 121.223 -0.115 0.000 2.289 641 L HA 0.207 4.588 4.340 0.067 0.000 0.285 641 L C 1.176 177.920 176.870 -0.210 0.000 1.049 641 L CA -0.611 54.149 54.840 -0.133 0.000 0.804 641 L CB 0.893 42.960 42.059 0.013 0.000 1.195 641 L HN 0.645 nan 8.230 nan 0.000 0.428 642 H N 1.573 120.693 119.070 0.084 0.000 3.589 642 H HA 0.054 4.650 4.556 0.067 0.000 0.123 642 H C -0.024 175.331 175.328 0.046 0.000 1.577 642 H CA -0.140 55.937 56.048 0.048 0.000 1.565 642 H CB -0.016 29.765 29.762 0.033 0.000 0.742 642 H HN 0.644 nan 8.280 nan 0.000 0.706 643 D N 0.532 121.045 120.400 0.188 0.000 2.948 643 D HA 0.010 4.690 4.640 0.067 0.000 0.241 643 D C 0.306 176.658 176.300 0.086 0.000 1.198 643 D CA -0.179 53.882 54.000 0.101 0.000 0.926 643 D CB -0.708 40.132 40.800 0.067 0.000 1.151 643 D HN 0.429 nan 8.370 nan 0.000 0.441 644 R N 0.133 120.692 120.500 0.099 0.000 2.522 644 R HA 0.088 4.468 4.340 0.067 0.000 0.314 644 R C -0.649 175.724 176.300 0.123 0.000 1.178 644 R CA -0.684 55.475 56.100 0.099 0.000 1.294 644 R CB -0.907 29.456 30.300 0.106 0.000 1.345 644 R HN 0.049 nan 8.270 nan 0.000 0.710 645 N N 1.169 119.924 118.700 0.091 0.000 2.994 645 N HA 0.021 4.801 4.740 0.067 0.000 0.306 645 N C -0.807 174.746 175.510 0.072 0.000 1.348 645 N CA 0.035 53.132 53.050 0.078 0.000 1.109 645 N CB 0.939 39.475 38.487 0.081 0.000 1.415 645 N HN 0.484 nan 8.380 nan 0.000 0.529 646 T N -3.831 110.777 114.554 0.089 0.000 2.843 646 T HA 0.244 4.634 4.350 0.067 0.000 0.302 646 T C 0.773 175.559 174.700 0.143 0.000 1.232 646 T CA -0.840 61.316 62.100 0.094 0.000 1.009 646 T CB 0.512 69.390 68.868 0.017 0.000 1.254 646 T HN 0.121 nan 8.240 nan 0.000 0.504 647 Y N 0.512 120.876 120.300 0.107 0.000 2.293 647 Y HA 0.147 4.737 4.550 0.067 0.000 0.291 647 Y C 1.818 177.838 175.900 0.200 0.000 1.137 647 Y CA 1.357 59.560 58.100 0.173 0.000 1.202 647 Y CB -0.847 37.700 38.460 0.145 0.000 0.990 647 Y HN 0.692 nan 8.280 nan 0.000 0.537 648 E N 1.208 121.061 120.200 -0.579 0.000 2.028 648 E HA -0.097 4.293 4.350 0.067 0.000 0.190 648 E C 2.005 178.547 176.600 -0.096 0.000 0.984 648 E CA 1.571 57.750 56.400 -0.367 0.000 0.800 648 E CB -0.101 29.331 29.700 -0.448 0.000 0.758 648 E HN 0.482 nan 8.360 nan 0.000 0.448 649 K N 0.030 120.395 120.400 -0.059 0.000 1.985 649 K HA -0.202 4.158 4.320 0.067 0.000 0.210 649 K C 2.242 178.868 176.600 0.042 0.000 1.047 649 K CA 1.586 57.876 56.287 0.005 0.000 0.932 649 K CB -0.463 32.055 32.500 0.031 0.000 0.716 649 K HN 0.100 nan 8.250 nan 0.000 0.439 650 Y N 1.610 121.906 120.300 -0.007 0.000 2.151 650 Y HA -0.216 4.375 4.550 0.067 0.000 0.284 650 Y C 1.741 177.632 175.900 -0.015 0.000 1.166 650 Y CA 1.535 59.635 58.100 -0.000 0.000 1.163 650 Y CB -0.086 38.391 38.460 0.028 0.000 0.974 650 Y HN -0.016 nan 8.280 nan 0.000 0.511 651 L N -0.634 120.583 121.223 -0.010 0.000 2.375 651 L HA 0.210 4.590 4.340 0.067 0.000 0.215 651 L C 0.963 177.795 176.870 -0.064 0.000 1.108 651 L CA 0.426 55.221 54.840 -0.075 0.000 0.830 651 L CB -0.705 41.508 42.059 0.257 0.000 0.959 651 L HN 0.406 nan 8.230 nan 0.000 0.457 652 G N 0.474 109.261 108.800 -0.022 0.000 2.879 652 G HA2 -0.179 3.821 3.960 0.067 0.000 0.686 652 G HA3 -0.179 3.821 3.960 0.067 0.000 0.686 652 G C 0.312 175.246 174.900 0.056 0.000 1.115 652 G CA -0.269 44.830 45.100 -0.001 0.000 0.770 652 G HN 0.293 nan 8.290 nan 0.000 0.601 653 E N 0.880 121.102 120.200 0.036 0.000 2.097 653 E HA -0.204 4.186 4.350 0.067 0.000 0.196 653 E C 1.968 178.599 176.600 0.053 0.000 1.000 653 E CA 1.632 58.056 56.400 0.040 0.000 0.804 653 E CB 0.056 29.771 29.700 0.026 0.000 0.740 653 E HN 0.680 nan 8.360 nan 0.000 0.454 654 E N 0.389 120.629 120.200 0.067 0.000 2.072 654 E HA -0.157 4.233 4.350 0.067 0.000 0.190 654 E C 1.912 178.558 176.600 0.076 0.000 0.982 654 E CA 0.761 57.204 56.400 0.071 0.000 0.803 654 E CB -0.441 29.310 29.700 0.085 0.000 0.755 654 E HN 0.370 nan 8.360 nan 0.000 0.453 655 Y N 1.837 122.119 120.300 -0.031 0.000 2.145 655 Y HA -0.215 4.375 4.550 0.067 0.000 0.286 655 Y C 2.366 178.207 175.900 -0.098 0.000 1.145 655 Y CA 1.142 59.207 58.100 -0.059 0.000 1.148 655 Y CB -0.341 38.081 38.460 -0.063 0.000 0.981 655 Y HN -0.211 nan 8.280 nan 0.000 0.507 656 V N 0.585 120.520 119.914 0.035 0.000 2.380 656 V HA -0.370 3.790 4.120 0.067 0.000 0.251 656 V C 2.369 178.323 176.094 -0.233 0.000 1.063 656 V CA 2.338 64.581 62.300 -0.096 0.000 1.055 656 V CB -0.629 31.256 31.823 0.103 0.000 0.657 656 V HN 0.332 nan 8.190 nan 0.000 0.455 657 K N -0.347 119.980 120.400 -0.122 0.000 2.025 657 K HA -0.118 4.242 4.320 0.067 0.000 0.207 657 K C 2.310 178.803 176.600 -0.179 0.000 1.049 657 K CA 1.459 57.684 56.287 -0.103 0.000 0.933 657 K CB -0.370 32.119 32.500 -0.019 0.000 0.714 657 K HN 0.468 nan 8.250 nan 0.000 0.438 658 A N 0.524 123.214 122.820 -0.216 0.000 1.898 658 A HA -0.112 4.248 4.320 0.067 0.000 0.216 658 A C 2.239 179.592 177.584 -0.386 0.000 1.181 658 A CA 1.487 53.370 52.037 -0.257 0.000 0.620 658 A CB -0.574 18.284 19.000 -0.237 0.000 0.819 658 A HN 0.117 nan 8.150 nan 0.000 0.442 659 V N -0.015 119.557 119.914 -0.569 0.000 2.307 659 V HA -0.147 4.013 4.120 0.067 0.000 0.245 659 V C 2.823 178.568 176.094 -0.580 0.000 1.045 659 V CA 1.868 63.785 62.300 -0.637 0.000 1.024 659 V CB -1.625 29.680 31.823 -0.865 0.000 0.651 659 V HN 0.581 nan 8.190 nan 0.000 0.449 660 G N 0.071 108.478 108.800 -0.655 0.000 2.421 660 G HA2 -0.283 3.717 3.960 0.067 0.000 0.216 660 G HA3 -0.283 3.717 3.960 0.067 0.000 0.216 660 G C 1.427 176.181 174.900 -0.244 0.000 1.171 660 G CA 1.187 46.069 45.100 -0.363 0.000 0.775 660 G HN 0.527 nan 8.290 nan 0.000 0.543 661 N N 0.131 118.654 118.700 -0.295 0.000 2.039 661 N HA -0.073 4.707 4.740 0.067 0.000 0.193 661 N C 1.983 177.183 175.510 -0.517 0.000 1.044 661 N CA 0.678 53.459 53.050 -0.448 0.000 0.847 661 N CB -0.597 37.678 38.487 -0.353 0.000 1.030 661 N HN 0.168 nan 8.380 nan 0.000 0.422 662 L N 0.869 121.876 121.223 -0.359 0.000 2.189 662 L HA -0.099 4.282 4.340 0.067 0.000 0.214 662 L C 1.926 178.691 176.870 -0.174 0.000 1.097 662 L CA 1.430 56.119 54.840 -0.252 0.000 0.764 662 L CB -0.355 41.547 42.059 -0.261 0.000 0.900 662 L HN 0.033 nan 8.230 nan 0.000 0.436 663 R N -0.620 119.772 120.500 -0.180 0.000 2.280 663 R HA -0.055 4.325 4.340 0.067 0.000 0.207 663 R C 1.985 178.245 176.300 -0.066 0.000 1.043 663 R CA 0.840 56.889 56.100 -0.086 0.000 1.006 663 R CB -0.109 30.184 30.300 -0.011 0.000 0.885 663 R HN 0.329 nan 8.270 nan 0.000 0.467 664 K N -1.643 118.676 120.400 -0.135 0.000 2.296 664 K HA -0.009 4.351 4.320 0.067 0.000 0.200 664 K C 1.249 177.831 176.600 -0.031 0.000 1.048 664 K CA 0.906 57.139 56.287 -0.091 0.000 0.966 664 K CB 0.202 32.603 32.500 -0.164 0.000 0.754 664 K HN 0.196 nan 8.250 nan 0.000 0.466 665 c N 0.262 118.853 118.600 -0.015 0.000 2.780 665 c HA 0.177 4.787 4.570 0.067 0.000 0.267 665 c C 0.511 174.646 174.090 0.076 0.000 1.266 665 c CA -0.268 56.106 56.329 0.075 0.000 1.709 665 c CB -0.014 42.634 42.510 0.230 0.000 1.975 665 c HN 0.105 nan 8.230 nan 0.000 0.582 666 S N 1.131 116.853 115.700 0.036 0.000 2.389 666 S HA 0.207 4.717 4.470 0.067 0.000 0.201 666 S C -0.171 174.436 174.600 0.012 0.000 1.422 666 S CA -0.288 57.929 58.200 0.028 0.000 1.216 666 S CB 0.681 63.893 63.200 0.019 0.000 1.130 666 S HN 0.514 nan 8.310 nan 0.000 0.465 667 T N 2.040 116.606 114.554 0.019 0.000 2.946 667 T HA 0.163 4.553 4.350 0.067 0.000 0.312 667 T C 0.472 175.183 174.700 0.019 0.000 1.066 667 T CA -0.051 62.059 62.100 0.018 0.000 1.138 667 T CB 0.619 69.498 68.868 0.019 0.000 1.014 667 T HN 0.436 nan 8.240 nan 0.000 0.544 668 S N 1.582 117.295 115.700 0.022 0.000 2.669 668 S HA 0.344 4.854 4.470 0.067 0.000 0.315 668 S C 1.345 175.960 174.600 0.025 0.000 1.106 668 S CA -0.828 57.392 58.200 0.032 0.000 1.107 668 S CB 0.672 63.896 63.200 0.039 0.000 0.990 668 S HN 0.639 nan 8.310 nan 0.000 0.471 669 S N 4.211 119.924 115.700 0.021 0.000 2.378 669 S HA -0.192 4.318 4.470 0.067 0.000 0.229 669 S C 1.763 176.365 174.600 0.004 0.000 1.052 669 S CA 2.017 60.220 58.200 0.005 0.000 1.084 669 S CB -0.636 62.566 63.200 0.002 0.000 0.950 669 S HN 0.779 nan 8.310 nan 0.000 0.440 670 L N 1.271 122.501 121.223 0.013 0.000 2.083 670 L HA 0.015 4.395 4.340 0.067 0.000 0.209 670 L C 2.032 178.899 176.870 -0.005 0.000 1.083 670 L CA 1.441 56.283 54.840 0.004 0.000 0.752 670 L CB -0.770 41.293 42.059 0.007 0.000 0.899 670 L HN 0.322 nan 8.230 nan 0.000 0.433 671 L N -0.368 120.853 121.223 -0.003 0.000 2.027 671 L HA -0.149 4.231 4.340 0.067 0.000 0.206 671 L C 2.379 179.248 176.870 -0.001 0.000 1.074 671 L CA 1.692 56.514 54.840 -0.029 0.000 0.745 671 L CB -0.751 41.294 42.059 -0.024 0.000 0.898 671 L HN 0.373 nan 8.230 nan 0.000 0.433 672 E N -0.221 119.989 120.200 0.017 0.000 2.070 672 E HA -0.300 4.090 4.350 0.067 0.000 0.197 672 E C 2.120 178.761 176.600 0.069 0.000 1.004 672 E CA 1.378 57.800 56.400 0.036 0.000 0.805 672 E CB -0.356 29.350 29.700 0.010 0.000 0.744 672 E HN 0.685 nan 8.360 nan 0.000 0.451 673 A N 0.939 123.783 122.820 0.040 0.000 1.845 673 A HA -0.225 4.135 4.320 0.067 0.000 0.215 673 A C 2.537 180.198 177.584 0.127 0.000 1.195 673 A CA 1.587 53.667 52.037 0.070 0.000 0.616 673 A CB -1.033 17.984 19.000 0.029 0.000 0.832 673 A HN 0.400 nan 8.150 nan 0.000 0.443 674 c N -1.030 117.600 118.600 0.051 0.000 2.413 674 c HA -0.099 4.511 4.570 0.067 0.000 0.276 674 c C 3.035 177.146 174.090 0.035 0.000 1.236 674 c CA 1.528 57.867 56.329 0.016 0.000 1.735 674 c CB -1.691 40.786 42.510 -0.055 0.000 2.031 674 c HN 0.661 nan 8.230 nan 0.000 0.474 675 T N 0.846 115.425 114.554 0.042 0.000 2.665 675 T HA -0.242 4.149 4.350 0.067 0.000 0.268 675 T C 1.485 176.251 174.700 0.110 0.000 1.035 675 T CA 1.890 64.021 62.100 0.052 0.000 1.151 675 T CB -0.532 68.371 68.868 0.059 0.000 0.862 675 T HN 0.547 nan 8.240 nan 0.000 0.438 676 F N 2.007 121.980 119.950 0.038 0.000 2.192 676 F HA -0.118 4.449 4.527 0.066 0.000 0.301 676 F C 2.280 178.164 175.800 0.139 0.000 1.079 676 F CA 1.279 59.340 58.000 0.102 0.000 1.303 676 F CB -0.053 39.029 39.000 0.136 0.000 1.024 676 F HN -0.036 nan 8.300 nan 0.000 0.494 677 R N -0.667 119.911 120.500 0.131 0.000 2.276 677 R HA 0.109 4.489 4.340 0.067 0.000 0.196 677 R C 1.546 177.714 176.300 -0.220 0.000 0.961 677 R CA 0.273 56.253 56.100 -0.201 0.000 1.024 677 R CB 0.249 30.408 30.300 -0.235 0.000 0.940 677 R HN 0.333 nan 8.270 nan 0.000 0.480 678 R N -0.118 120.333 120.500 -0.082 0.000 2.596 678 R HA 0.244 4.624 4.340 0.067 0.000 0.106 678 R C -1.784 174.504 176.300 -0.019 0.000 1.264 678 R CA -0.596 55.477 56.100 -0.046 0.000 1.064 678 R CB -0.641 29.641 30.300 -0.030 0.000 0.912 678 R HN 0.031 nan 8.270 nan 0.000 0.396 679 P HA 0.000 nan 4.420 nan 0.000 0.216 679 P CA 0.000 63.105 63.100 0.008 0.000 0.800 679 P CB 0.000 31.717 31.700 0.029 0.000 0.726