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_A 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 0.000 176.615 176.600 0.025 0.000 0.988 4 K CA 0.000 56.300 56.287 0.021 0.000 0.838 4 K CB 0.000 32.507 32.500 0.012 0.000 1.064 5 T N -0.140 114.431 114.554 0.029 0.000 2.902 5 T HA 0.658 4.998 4.350 -0.016 0.000 0.283 5 T C -0.889 173.851 174.700 0.067 0.000 1.009 5 T CA -0.498 61.625 62.100 0.038 0.000 1.051 5 T CB 1.156 70.040 68.868 0.027 0.000 0.999 5 T HN -0.076 nan 8.240 nan 0.000 0.474 6 V N 5.883 125.860 119.914 0.105 0.000 2.378 6 V HA 0.456 4.567 4.120 -0.016 0.000 0.288 6 V C 0.337 176.552 176.094 0.200 0.000 1.016 6 V CA -0.886 61.510 62.300 0.161 0.000 0.840 6 V CB 1.168 33.142 31.823 0.252 0.000 0.994 6 V HN 0.839 nan 8.190 nan 0.000 0.431 7 R N 4.679 125.261 120.500 0.138 0.000 2.325 7 R HA 0.141 4.471 4.340 -0.016 0.000 0.323 7 R C -0.324 176.066 176.300 0.151 0.000 1.177 7 R CA -0.173 56.006 56.100 0.132 0.000 1.018 7 R CB 0.583 30.918 30.300 0.058 0.000 1.070 7 R HN 0.691 nan 8.270 nan 0.000 0.495 8 W N 3.804 125.148 121.300 0.073 0.000 2.251 8 W HA 0.176 4.833 4.660 -0.004 0.000 0.329 8 W C -0.369 176.172 176.519 0.035 0.000 1.234 8 W CA -0.733 56.654 57.345 0.069 0.000 1.228 8 W CB 1.385 30.914 29.460 0.115 0.000 1.135 8 W HN 0.397 nan 8.180 nan 0.000 0.576 9 c N 5.284 123.785 118.600 -0.164 0.000 2.303 9 c HA 0.781 5.342 4.570 -0.016 0.000 0.326 9 c C 0.061 174.205 174.090 0.090 0.000 1.285 9 c CA -0.293 56.014 56.329 -0.037 0.000 1.675 9 c CB -0.455 41.976 42.510 -0.132 0.000 2.289 9 c HN 0.594 nan 8.230 nan 0.000 0.512 10 A N 4.214 127.096 122.820 0.104 0.000 2.342 10 A HA 0.619 4.929 4.320 -0.016 0.000 0.323 10 A C 0.222 177.806 177.584 -0.000 0.000 1.125 10 A CA -0.326 51.767 52.037 0.094 0.000 0.785 10 A CB 1.112 20.176 19.000 0.106 0.000 1.221 10 A HN 1.717 nan 8.150 nan 0.000 0.463 11 V N 0.620 120.498 119.914 -0.060 0.000 3.189 11 V HA 0.565 4.675 4.120 -0.016 0.000 0.366 11 V C 0.021 176.049 176.094 -0.111 0.000 1.313 11 V CA 0.551 62.752 62.300 -0.165 0.000 1.302 11 V CB -1.788 29.761 31.823 -0.458 0.000 1.260 11 V HN 1.649 nan 8.190 nan 0.000 0.484 12 S N -2.601 113.074 115.700 -0.041 0.000 2.715 12 S HA 0.267 4.727 4.470 -0.016 0.000 0.290 12 S C 0.151 174.747 174.600 -0.006 0.000 1.008 12 S CA -0.100 58.087 58.200 -0.021 0.000 0.850 12 S CB 0.951 64.161 63.200 0.015 0.000 1.059 12 S HN 0.267 nan 8.310 nan 0.000 0.455 13 E N 0.810 120.980 120.200 -0.050 0.000 2.048 13 E HA -0.251 4.089 4.350 -0.016 0.000 0.202 13 E C 1.460 178.046 176.600 -0.023 0.000 1.021 13 E CA 2.195 58.553 56.400 -0.070 0.000 0.825 13 E CB -0.347 29.266 29.700 -0.146 0.000 0.756 13 E HN 0.689 nan 8.360 nan 0.000 0.454 14 H N 0.396 119.491 119.070 0.043 0.000 2.267 14 H HA -0.185 4.361 4.556 -0.016 0.000 0.291 14 H C 2.170 177.503 175.328 0.008 0.000 1.094 14 H CA 1.737 57.821 56.048 0.060 0.000 1.227 14 H CB -0.460 29.360 29.762 0.096 0.000 1.351 14 H HN 0.297 nan 8.280 nan 0.000 0.483 15 E N 0.148 120.445 120.200 0.163 0.000 2.130 15 E HA -0.175 4.165 4.350 -0.016 0.000 0.196 15 E C 2.272 178.906 176.600 0.057 0.000 0.998 15 E CA 0.951 57.405 56.400 0.090 0.000 0.806 15 E CB -0.001 29.746 29.700 0.078 0.000 0.738 15 E HN 0.460 nan 8.360 nan 0.000 0.459 16 A N -0.110 122.737 122.820 0.044 0.000 1.968 16 A HA -0.112 4.198 4.320 -0.016 0.000 0.217 16 A C 2.287 179.872 177.584 0.001 0.000 1.169 16 A CA 1.553 53.610 52.037 0.033 0.000 0.638 16 A CB -0.524 18.489 19.000 0.021 0.000 0.812 16 A HN 0.205 nan 8.150 nan 0.000 0.446 17 T N -0.193 114.342 114.554 -0.032 0.000 2.643 17 T HA -0.161 4.179 4.350 -0.016 0.000 0.264 17 T C 2.019 176.654 174.700 -0.108 0.000 1.045 17 T CA 1.754 63.790 62.100 -0.105 0.000 1.155 17 T CB -0.219 68.512 68.868 -0.229 0.000 0.863 17 T HN 0.614 nan 8.240 nan 0.000 0.420 18 K N 0.160 120.509 120.400 -0.085 0.000 2.074 18 K HA -0.180 4.130 4.320 -0.016 0.000 0.209 18 K C 2.633 179.279 176.600 0.077 0.000 1.048 18 K CA 1.654 57.952 56.287 0.018 0.000 0.926 18 K CB -0.605 31.925 32.500 0.050 0.000 0.713 18 K HN 0.397 nan 8.250 nan 0.000 0.444 19 c N 1.388 120.016 118.600 0.048 0.000 2.429 19 c HA -0.069 4.491 4.570 -0.016 0.000 0.277 19 c C 2.572 176.709 174.090 0.079 0.000 1.262 19 c CA 1.151 57.534 56.329 0.090 0.000 1.733 19 c CB -0.775 41.791 42.510 0.094 0.000 2.010 19 c HN 0.564 nan 8.230 nan 0.000 0.483 20 Q N 0.155 119.951 119.800 -0.007 0.000 2.119 20 Q HA -0.124 4.206 4.340 -0.016 0.000 0.201 20 Q C 2.448 178.334 176.000 -0.190 0.000 0.972 20 Q CA 1.878 57.637 55.803 -0.073 0.000 0.847 20 Q CB -0.173 28.521 28.738 -0.074 0.000 0.903 20 Q HN 0.687 nan 8.270 nan 0.000 0.433 21 S N 0.846 116.403 115.700 -0.238 0.000 2.348 21 S HA -0.152 4.308 4.470 -0.016 0.000 0.221 21 S C 1.504 175.617 174.600 -0.812 0.000 1.033 21 S CA 0.995 58.870 58.200 -0.542 0.000 1.010 21 S CB -0.439 62.533 63.200 -0.380 0.000 0.891 21 S HN 0.340 nan 8.310 nan 0.000 0.442 22 F N 3.232 122.774 119.950 -0.681 0.000 2.027 22 F HA -0.250 4.265 4.527 -0.020 0.000 0.297 22 F C 2.477 178.020 175.800 -0.427 0.000 1.129 22 F CA 2.108 59.780 58.000 -0.548 0.000 1.195 22 F CB -0.827 38.111 39.000 -0.103 0.000 0.960 22 F HN 0.047 nan 8.300 nan 0.000 0.485 23 R N 0.188 120.502 120.500 -0.310 0.000 2.133 23 R HA -0.250 4.080 4.340 -0.016 0.000 0.245 23 R C 1.893 177.988 176.300 -0.342 0.000 1.137 23 R CA 2.489 58.395 56.100 -0.324 0.000 0.947 23 R CB -0.842 29.369 30.300 -0.147 0.000 0.865 23 R HN 0.348 nan 8.270 nan 0.000 0.437 24 D N -0.462 119.724 120.400 -0.358 0.000 2.088 24 D HA -0.145 4.485 4.640 -0.016 0.000 0.196 24 D C 1.799 177.944 176.300 -0.260 0.000 0.983 24 D CA 1.780 55.592 54.000 -0.313 0.000 0.846 24 D CB -0.791 39.776 40.800 -0.388 0.000 0.992 24 D HN 0.520 nan 8.370 nan 0.000 0.448 25 H N -0.903 117.903 119.070 -0.440 0.000 2.539 25 H HA -0.064 4.483 4.556 -0.015 0.000 0.292 25 H C 1.447 176.669 175.328 -0.177 0.000 1.069 25 H CA 0.261 56.094 56.048 -0.359 0.000 1.244 25 H CB 0.162 29.465 29.762 -0.764 0.000 1.365 25 H HN 0.060 nan 8.280 nan 0.000 0.575 26 M N -0.187 119.290 119.600 -0.204 0.000 2.509 26 M HA -0.032 4.439 4.480 -0.016 0.000 0.250 26 M C 1.631 177.853 176.300 -0.130 0.000 1.132 26 M CA 0.675 55.867 55.300 -0.181 0.000 1.080 26 M CB 0.206 32.543 32.600 -0.439 0.000 1.408 26 M HN 0.165 nan 8.290 nan 0.000 0.484 27 K N 0.744 121.080 120.400 -0.107 0.000 2.044 27 K HA 0.039 4.349 4.320 -0.016 0.000 0.204 27 K C 0.838 177.424 176.600 -0.024 0.000 1.049 27 K CA 0.527 56.771 56.287 -0.072 0.000 0.945 27 K CB -0.387 32.070 32.500 -0.072 0.000 0.724 27 K HN 0.374 nan 8.250 nan 0.000 0.440 28 S N 1.643 117.352 115.700 0.015 0.000 2.571 28 S HA 0.080 4.540 4.470 -0.016 0.000 0.297 28 S C 0.447 175.084 174.600 0.060 0.000 1.234 28 S CA -0.459 57.770 58.200 0.047 0.000 1.120 28 S CB -0.162 63.088 63.200 0.083 0.000 0.923 28 S HN 0.120 nan 8.310 nan 0.000 0.504 29 V N 4.462 124.400 119.914 0.039 0.000 4.697 29 V HA -0.191 3.919 4.120 -0.016 0.000 0.409 29 V C -0.133 175.983 176.094 0.036 0.000 0.683 29 V CA 1.156 63.488 62.300 0.052 0.000 1.630 29 V CB -1.743 30.128 31.823 0.080 0.000 1.964 29 V HN 0.982 nan 8.190 nan 0.000 0.478 30 I N 4.956 125.522 120.570 -0.006 0.000 2.733 30 I HA 0.162 4.322 4.170 -0.016 0.000 0.267 30 I C -2.387 173.709 176.117 -0.034 0.000 1.506 30 I CA -1.077 60.190 61.300 -0.055 0.000 1.231 30 I CB 2.123 40.049 38.000 -0.122 0.000 1.596 30 I HN 0.413 nan 8.210 nan 0.000 0.413 31 P HA -0.038 nan 4.420 nan 0.000 0.264 31 P C 0.605 177.893 177.300 -0.020 0.000 1.156 31 P CA 0.547 63.639 63.100 -0.013 0.000 0.756 31 P CB 0.530 32.225 31.700 -0.007 0.000 0.764 32 S N 1.265 116.955 115.700 -0.016 0.000 2.889 32 S HA -0.063 4.397 4.470 -0.016 0.000 0.235 32 S C 0.506 175.098 174.600 -0.014 0.000 0.978 32 S CA 0.741 58.931 58.200 -0.018 0.000 1.010 32 S CB -0.518 62.674 63.200 -0.013 0.000 0.799 32 S HN 0.499 nan 8.310 nan 0.000 0.534 33 D N 0.025 120.417 120.400 -0.013 0.000 2.500 33 D HA 0.206 4.836 4.640 -0.016 0.000 0.217 33 D C 0.871 177.164 176.300 -0.011 0.000 1.159 33 D CA 0.072 54.067 54.000 -0.008 0.000 0.828 33 D CB 0.377 41.176 40.800 -0.003 0.000 1.039 33 D HN 0.349 nan 8.370 nan 0.000 0.512 34 G N 1.641 110.428 108.800 -0.022 0.000 2.451 34 G HA2 0.473 4.423 3.960 -0.016 0.000 0.303 34 G HA3 0.473 4.423 3.960 -0.016 0.000 0.303 34 G C -2.371 172.506 174.900 -0.038 0.000 1.166 34 G CA -1.164 43.916 45.100 -0.033 0.000 0.884 34 G HN -0.175 nan 8.290 nan 0.000 0.514 35 P HA 0.035 nan 4.420 nan 0.000 0.268 35 P C -0.082 177.184 177.300 -0.056 0.000 1.189 35 P CA 0.220 63.302 63.100 -0.029 0.000 0.771 35 P CB 0.800 32.489 31.700 -0.019 0.000 0.822 36 S N 0.364 116.042 115.700 -0.036 0.000 2.599 36 S HA 0.652 5.113 4.470 -0.016 0.000 0.287 36 S C -0.675 173.906 174.600 -0.030 0.000 1.105 36 S CA -0.835 57.328 58.200 -0.062 0.000 0.899 36 S CB 1.411 64.586 63.200 -0.042 0.000 1.100 36 S HN 0.213 nan 8.310 nan 0.000 0.482 37 V N 0.929 120.801 119.914 -0.069 0.000 2.495 37 V HA 0.861 4.971 4.120 -0.016 0.000 0.298 37 V C 0.100 176.220 176.094 0.044 0.000 1.031 37 V CA -0.511 61.801 62.300 0.018 0.000 0.871 37 V CB 1.163 32.952 31.823 -0.056 0.000 0.988 37 V HN 1.271 nan 8.190 nan 0.000 0.432 38 A N 3.183 126.072 122.820 0.114 0.000 2.365 38 A HA 0.742 5.052 4.320 -0.016 0.000 0.318 38 A C -0.657 177.015 177.584 0.148 0.000 1.091 38 A CA -0.411 51.681 52.037 0.091 0.000 0.763 38 A CB 1.361 20.404 19.000 0.072 0.000 1.248 38 A HN 0.857 nan 8.150 nan 0.000 0.442 39 c N 2.313 120.980 118.600 0.113 0.000 2.293 39 c HA 0.555 5.116 4.570 -0.016 0.000 0.323 39 c C 0.107 174.252 174.090 0.091 0.000 1.240 39 c CA -0.688 55.723 56.329 0.137 0.000 1.497 39 c CB -0.109 42.470 42.510 0.114 0.000 2.171 39 c HN 0.576 nan 8.230 nan 0.000 0.465 40 V N 4.162 124.132 119.914 0.094 0.000 2.364 40 V HA 0.320 4.431 4.120 -0.016 0.000 0.272 40 V C 0.154 176.273 176.094 0.042 0.000 1.036 40 V CA -0.266 62.064 62.300 0.049 0.000 0.880 40 V CB 1.306 33.147 31.823 0.029 0.000 0.991 40 V HN 0.796 nan 8.190 nan 0.000 0.460 41 K N 6.171 126.586 120.400 0.025 0.000 2.248 41 K HA 0.471 4.781 4.320 -0.016 0.000 0.281 41 K C -0.453 176.143 176.600 -0.006 0.000 1.054 41 K CA -0.148 56.146 56.287 0.012 0.000 0.903 41 K CB 0.651 33.155 32.500 0.006 0.000 1.077 41 K HN 0.397 nan 8.250 nan 0.000 0.474 42 K N 2.691 123.080 120.400 -0.019 0.000 2.340 42 K HA 0.464 4.774 4.320 -0.016 0.000 0.244 42 K C 0.243 176.813 176.600 -0.051 0.000 0.973 42 K CA -0.561 55.707 56.287 -0.032 0.000 0.828 42 K CB 1.817 34.297 32.500 -0.033 0.000 1.226 42 K HN 0.596 nan 8.250 nan 0.000 0.437 43 A N 0.414 123.205 122.820 -0.048 0.000 2.066 43 A HA -0.013 4.297 4.320 -0.016 0.000 0.218 43 A C 0.714 178.245 177.584 -0.087 0.000 1.157 43 A CA 1.570 53.574 52.037 -0.056 0.000 0.670 43 A CB -0.123 18.855 19.000 -0.036 0.000 0.804 43 A HN 0.700 nan 8.150 nan 0.000 0.453 44 S N -4.102 111.536 115.700 -0.103 0.000 2.636 44 S HA 0.480 4.940 4.470 -0.016 0.000 0.268 44 S C 0.338 174.856 174.600 -0.136 0.000 1.159 44 S CA -0.340 57.767 58.200 -0.154 0.000 0.815 44 S CB -0.243 62.923 63.200 -0.056 0.000 1.130 44 S HN 0.146 nan 8.310 nan 0.000 0.471 45 Y N 0.587 120.898 120.300 0.018 0.000 2.145 45 Y HA -0.015 4.522 4.550 -0.020 0.000 0.286 45 Y C 2.316 178.214 175.900 -0.003 0.000 1.145 45 Y CA 1.684 59.789 58.100 0.010 0.000 1.148 45 Y CB -0.275 38.202 38.460 0.028 0.000 0.981 45 Y HN 0.458 nan 8.280 nan 0.000 0.507 46 L N -0.231 121.085 121.223 0.156 0.000 2.079 46 L HA -0.255 4.075 4.340 -0.016 0.000 0.210 46 L C 1.644 178.537 176.870 0.038 0.000 1.081 46 L CA 1.286 56.174 54.840 0.080 0.000 0.752 46 L CB -0.550 41.544 42.059 0.057 0.000 0.896 46 L HN 0.341 nan 8.230 nan 0.000 0.433 47 D N -0.815 119.599 120.400 0.023 0.000 2.224 47 D HA -0.122 4.508 4.640 -0.016 0.000 0.205 47 D C 2.208 178.505 176.300 -0.005 0.000 0.965 47 D CA 0.960 54.959 54.000 -0.001 0.000 0.852 47 D CB 0.012 40.803 40.800 -0.014 0.000 0.947 47 D HN 0.377 nan 8.370 nan 0.000 0.494 48 c N 0.457 119.062 118.600 0.008 0.000 2.486 48 c HA 0.061 4.621 4.570 -0.016 0.000 0.279 48 c C 2.845 176.925 174.090 -0.016 0.000 1.302 48 c CA -0.197 56.129 56.329 -0.005 0.000 1.720 48 c CB -0.695 41.828 42.510 0.021 0.000 2.030 48 c HN 0.306 nan 8.230 nan 0.000 0.490 49 I N 0.360 120.935 120.570 0.009 0.000 2.226 49 I HA -0.228 3.932 4.170 -0.016 0.000 0.245 49 I C 2.779 178.879 176.117 -0.029 0.000 1.100 49 I CA 1.531 62.822 61.300 -0.015 0.000 1.374 49 I CB -0.525 37.476 38.000 0.002 0.000 1.057 49 I HN 0.342 nan 8.210 nan 0.000 0.413 50 R N 0.534 121.022 120.500 -0.020 0.000 2.075 50 R HA -0.112 4.218 4.340 -0.016 0.000 0.232 50 R C 2.480 178.762 176.300 -0.031 0.000 1.126 50 R CA 1.399 57.483 56.100 -0.026 0.000 0.963 50 R CB -0.369 29.919 30.300 -0.019 0.000 0.858 50 R HN 0.361 nan 8.270 nan 0.000 0.435 51 A N 1.173 123.975 122.820 -0.030 0.000 1.908 51 A HA -0.171 4.140 4.320 -0.016 0.000 0.218 51 A C 2.101 179.660 177.584 -0.043 0.000 1.181 51 A CA 1.341 53.358 52.037 -0.033 0.000 0.627 51 A CB -0.534 18.446 19.000 -0.033 0.000 0.818 51 A HN 0.217 nan 8.150 nan 0.000 0.445 52 I N -0.476 120.060 120.570 -0.057 0.000 2.286 52 I HA -0.256 3.904 4.170 -0.016 0.000 0.248 52 I C 2.851 178.936 176.117 -0.054 0.000 1.115 52 I CA 1.055 62.313 61.300 -0.069 0.000 1.392 52 I CB -0.312 37.631 38.000 -0.095 0.000 1.065 52 I HN 0.374 nan 8.210 nan 0.000 0.418 53 A N 0.580 123.371 122.820 -0.048 0.000 1.970 53 A HA 0.136 4.446 4.320 -0.016 0.000 0.216 53 A C 2.199 179.761 177.584 -0.036 0.000 1.170 53 A CA 1.181 53.193 52.037 -0.043 0.000 0.645 53 A CB -0.415 18.557 19.000 -0.045 0.000 0.816 53 A HN 0.377 nan 8.150 nan 0.000 0.447 54 A N -0.555 122.246 122.820 -0.033 0.000 2.359 54 A HA 0.315 4.625 4.320 -0.016 0.000 0.240 54 A C 0.783 178.352 177.584 -0.024 0.000 1.306 54 A CA 0.450 52.470 52.037 -0.027 0.000 0.898 54 A CB -1.089 17.897 19.000 -0.024 0.000 0.956 54 A HN 0.696 nan 8.150 nan 0.000 0.497 55 N N -0.030 118.654 118.700 -0.027 0.000 2.696 55 N HA -0.211 4.519 4.740 -0.016 0.000 0.249 55 N C 0.394 175.892 175.510 -0.019 0.000 1.090 55 N CA 1.580 54.616 53.050 -0.023 0.000 0.716 55 N CB -1.022 37.454 38.487 -0.018 0.000 1.020 55 N HN 0.732 nan 8.380 nan 0.000 0.548 56 E N -1.532 118.655 120.200 -0.022 0.000 2.498 56 E HA 0.425 4.765 4.350 -0.016 0.000 0.203 56 E C 0.247 176.837 176.600 -0.017 0.000 1.013 56 E CA 0.452 56.842 56.400 -0.016 0.000 0.927 56 E CB 0.699 30.390 29.700 -0.015 0.000 1.012 56 E HN 0.475 nan 8.360 nan 0.000 0.482 57 A N 0.325 123.127 122.820 -0.030 0.000 2.581 57 A HA 0.410 4.720 4.320 -0.016 0.000 0.290 57 A C -0.956 176.590 177.584 -0.062 0.000 1.119 57 A CA -0.662 51.350 52.037 -0.042 0.000 0.670 57 A CB 1.172 20.133 19.000 -0.065 0.000 1.280 57 A HN -0.032 nan 8.150 nan 0.000 0.425 58 D N -0.895 119.449 120.400 -0.094 0.000 2.403 58 D HA 0.439 5.070 4.640 -0.016 0.000 0.280 58 D C 0.387 176.560 176.300 -0.212 0.000 1.091 58 D CA 1.275 55.212 54.000 -0.105 0.000 0.884 58 D CB 1.331 42.110 40.800 -0.035 0.000 1.427 58 D HN 0.903 nan 8.370 nan 0.000 0.504 59 A N 0.643 123.217 122.820 -0.411 0.000 2.606 59 A HA 0.654 4.964 4.320 -0.016 0.000 0.293 59 A C -1.583 175.358 177.584 -1.072 0.000 1.082 59 A CA -0.549 51.075 52.037 -0.688 0.000 0.685 59 A CB 2.373 20.898 19.000 -0.792 0.000 1.284 59 A HN -0.055 nan 8.150 nan 0.000 0.408 60 V N -0.018 119.427 119.914 -0.781 0.000 3.204 60 V HA 0.768 4.878 4.120 -0.016 0.000 0.298 60 V C -1.024 174.907 176.094 -0.272 0.000 1.328 60 V CA -0.226 61.746 62.300 -0.546 0.000 1.035 60 V CB 2.677 34.353 31.823 -0.245 0.000 1.095 60 V HN 1.188 nan 8.190 nan 0.000 0.442 61 T N 5.623 120.108 114.554 -0.114 0.000 2.797 61 T HA 0.802 5.142 4.350 -0.016 0.000 0.279 61 T C -0.740 173.762 174.700 -0.331 0.000 0.991 61 T CA -0.265 61.718 62.100 -0.196 0.000 0.979 61 T CB 1.118 69.905 68.868 -0.135 0.000 0.943 61 T HN 0.538 nan 8.240 nan 0.000 0.444 62 L N 1.413 122.385 121.223 -0.418 0.000 2.327 62 L HA 0.612 4.942 4.340 -0.016 0.000 0.258 62 L C -0.404 176.336 176.870 -0.218 0.000 1.024 62 L CA -1.397 53.223 54.840 -0.367 0.000 0.825 62 L CB 1.591 43.495 42.059 -0.259 0.000 1.386 62 L HN 0.406 nan 8.230 nan 0.000 0.417 63 D N 0.032 120.377 120.400 -0.091 0.000 2.377 63 D HA 0.280 4.910 4.640 -0.016 0.000 0.245 63 D C 0.829 177.164 176.300 0.057 0.000 1.196 63 D CA 0.310 54.357 54.000 0.079 0.000 0.962 63 D CB 1.367 42.219 40.800 0.086 0.000 1.127 63 D HN 0.650 nan 8.370 nan 0.000 0.471 64 A N 0.966 123.830 122.820 0.072 0.000 1.917 64 A HA -0.141 4.169 4.320 -0.016 0.000 0.219 64 A C 2.080 179.771 177.584 0.178 0.000 1.182 64 A CA 2.366 54.413 52.037 0.017 0.000 0.633 64 A CB -1.198 17.652 19.000 -0.250 0.000 0.819 64 A HN 0.625 nan 8.150 nan 0.000 0.448 65 G N -0.501 108.440 108.800 0.234 0.000 2.442 65 G HA2 -0.163 3.787 3.960 -0.016 0.000 0.219 65 G HA3 -0.163 3.787 3.960 -0.016 0.000 0.219 65 G C 1.464 176.502 174.900 0.230 0.000 1.141 65 G CA 1.078 46.344 45.100 0.277 0.000 0.763 65 G HN 0.462 nan 8.290 nan 0.000 0.554 66 L N 0.275 121.570 121.223 0.121 0.000 2.492 66 L HA 0.087 4.417 4.340 -0.016 0.000 0.223 66 L C 2.656 179.575 176.870 0.083 0.000 1.132 66 L CA -0.205 54.676 54.840 0.069 0.000 0.850 66 L CB 0.154 42.176 42.059 -0.062 0.000 0.966 66 L HN 0.071 nan 8.230 nan 0.000 0.454 67 V N -1.036 118.952 119.914 0.123 0.000 2.548 67 V HA -0.279 3.831 4.120 -0.016 0.000 0.249 67 V C 2.083 178.318 176.094 0.234 0.000 1.055 67 V CA 1.449 63.828 62.300 0.133 0.000 1.065 67 V CB -0.420 31.487 31.823 0.140 0.000 0.681 67 V HN 0.440 nan 8.190 nan 0.000 0.462 68 Y N 1.553 121.967 120.300 0.190 0.000 2.153 68 Y HA -0.174 4.369 4.550 -0.013 0.000 0.289 68 Y C 2.319 178.342 175.900 0.204 0.000 1.127 68 Y CA 1.863 60.120 58.100 0.262 0.000 1.131 68 Y CB -0.360 38.240 38.460 0.235 0.000 0.995 68 Y HN 0.317 nan 8.280 nan 0.000 0.505 69 D N 0.312 120.774 120.400 0.103 0.000 2.149 69 D HA -0.199 4.431 4.640 -0.016 0.000 0.198 69 D C 2.219 178.462 176.300 -0.095 0.000 0.990 69 D CA 1.585 55.558 54.000 -0.046 0.000 0.839 69 D CB -0.630 40.200 40.800 0.050 0.000 0.948 69 D HN 0.484 nan 8.370 nan 0.000 0.460 70 A N 0.108 122.918 122.820 -0.016 0.000 2.015 70 A HA -0.179 4.131 4.320 -0.016 0.000 0.219 70 A C 2.090 179.656 177.584 -0.031 0.000 1.163 70 A CA 1.130 53.152 52.037 -0.025 0.000 0.646 70 A CB -0.850 18.148 19.000 -0.003 0.000 0.806 70 A HN 0.414 nan 8.150 nan 0.000 0.448 71 Y N 0.421 120.644 120.300 -0.129 0.000 2.314 71 Y HA 0.217 4.758 4.550 -0.015 0.000 0.293 71 Y C 0.607 176.401 175.900 -0.177 0.000 1.129 71 Y CA -0.163 57.855 58.100 -0.137 0.000 1.201 71 Y CB -0.469 37.919 38.460 -0.120 0.000 0.999 71 Y HN 0.149 nan 8.280 nan 0.000 0.541 72 L N 1.627 122.338 121.223 -0.853 0.000 2.483 72 L HA 0.227 4.557 4.340 -0.016 0.000 0.275 72 L C 0.950 177.548 176.870 -0.454 0.000 1.220 72 L CA -0.133 54.190 54.840 -0.861 0.000 0.833 72 L CB 0.005 41.684 42.059 -0.634 0.000 1.102 72 L HN 0.288 nan 8.230 nan 0.000 0.490 73 A N 3.646 126.246 122.820 -0.366 0.000 2.466 73 A HA 0.269 4.579 4.320 -0.016 0.000 0.238 73 A C -1.387 176.098 177.584 -0.165 0.000 1.074 73 A CA -0.738 51.172 52.037 -0.212 0.000 0.774 73 A CB -0.258 18.644 19.000 -0.164 0.000 1.015 73 A HN 0.708 nan 8.150 nan 0.000 0.498 74 P HA 0.074 nan 4.420 nan 0.000 0.262 74 P C 0.084 177.332 177.300 -0.088 0.000 1.304 74 P CA 0.123 63.166 63.100 -0.095 0.000 0.859 74 P CB 0.036 31.694 31.700 -0.069 0.000 1.310 75 N N 1.072 119.711 118.700 -0.102 0.000 2.109 75 N HA -0.141 4.590 4.740 -0.016 0.000 0.188 75 N C 0.466 175.932 175.510 -0.073 0.000 1.034 75 N CA 0.510 53.512 53.050 -0.081 0.000 0.846 75 N CB -0.755 37.683 38.487 -0.082 0.000 1.010 75 N HN -0.025 nan 8.380 nan 0.000 0.425 76 N N 0.283 118.927 118.700 -0.094 0.000 2.614 76 N HA -0.151 4.579 4.740 -0.016 0.000 0.276 76 N C -1.538 173.967 175.510 -0.009 0.000 1.119 76 N CA 0.401 53.425 53.050 -0.044 0.000 0.742 76 N CB -0.890 37.575 38.487 -0.038 0.000 0.900 76 N HN 0.222 nan 8.380 nan 0.000 0.549 77 L N 0.606 121.833 121.223 0.007 0.000 2.322 77 L HA 0.585 4.915 4.340 -0.016 0.000 0.269 77 L C 0.646 177.521 176.870 0.009 0.000 1.012 77 L CA -1.001 53.833 54.840 -0.010 0.000 0.815 77 L CB 1.791 43.830 42.059 -0.034 0.000 1.295 77 L HN 0.368 nan 8.230 nan 0.000 0.438 78 K N 0.671 121.047 120.400 -0.040 0.000 2.400 78 K HA 0.697 5.007 4.320 -0.016 0.000 0.246 78 K C -2.930 173.582 176.600 -0.145 0.000 0.995 78 K CA -2.139 54.102 56.287 -0.077 0.000 0.840 78 K CB 1.736 34.185 32.500 -0.085 0.000 1.293 78 K HN 0.087 nan 8.250 nan 0.000 0.445 79 P HA 0.001 nan 4.420 nan 0.000 0.282 79 P C 0.209 177.286 177.300 -0.372 0.000 1.274 79 P CA -0.594 62.273 63.100 -0.388 0.000 0.770 79 P CB 1.100 32.312 31.700 -0.813 0.000 0.867 80 V N 1.960 121.718 119.914 -0.260 0.000 3.307 80 V HA 0.261 4.371 4.120 -0.016 0.000 0.244 80 V C 0.406 176.392 176.094 -0.180 0.000 1.196 80 V CA 0.470 62.650 62.300 -0.201 0.000 1.132 80 V CB 0.189 31.953 31.823 -0.099 0.000 0.875 80 V HN 0.137 nan 8.190 nan 0.000 0.468 81 V N 0.661 120.506 119.914 -0.114 0.000 2.888 81 V HA 0.913 5.023 4.120 -0.016 0.000 0.309 81 V C -0.229 175.897 176.094 0.054 0.000 1.114 81 V CA -0.159 62.132 62.300 -0.015 0.000 0.940 81 V CB 1.489 33.366 31.823 0.089 0.000 1.021 81 V HN 0.601 nan 8.190 nan 0.000 0.426 82 A N 2.569 125.507 122.820 0.196 0.000 2.337 82 A HA 0.829 5.139 4.320 -0.016 0.000 0.331 82 A C -0.537 177.320 177.584 0.455 0.000 1.137 82 A CA -0.612 51.612 52.037 0.312 0.000 0.807 82 A CB 1.253 20.497 19.000 0.406 0.000 1.250 82 A HN 0.830 nan 8.150 nan 0.000 0.468 83 E N 0.605 121.032 120.200 0.377 0.000 2.175 83 E HA 0.538 4.878 4.350 -0.016 0.000 0.278 83 E C -1.266 175.302 176.600 -0.053 0.000 0.969 83 E CA -0.236 56.278 56.400 0.191 0.000 0.796 83 E CB 1.095 30.951 29.700 0.260 0.000 1.104 83 E HN 0.530 nan 8.360 nan 0.000 0.395 84 F N 0.563 120.228 119.950 -0.476 0.000 2.598 84 F HA 0.525 5.042 4.527 -0.017 0.000 0.327 84 F C -0.802 174.409 175.800 -0.981 0.000 1.057 84 F CA -1.021 56.657 58.000 -0.536 0.000 0.957 84 F CB 0.758 39.650 39.000 -0.179 0.000 1.278 84 F HN 0.291 nan 8.300 nan 0.000 0.484 85 Y N 0.922 121.351 120.300 0.215 0.000 2.634 85 Y HA 0.659 5.199 4.550 -0.018 0.000 0.292 85 Y C 0.527 176.336 175.900 -0.152 0.000 0.996 85 Y CA -0.583 57.553 58.100 0.059 0.000 1.165 85 Y CB 0.779 39.272 38.460 0.055 0.000 1.194 85 Y HN 1.009 nan 8.280 nan 0.000 0.585 86 G N -0.086 108.637 108.800 -0.129 0.000 3.255 86 G HA2 0.443 4.393 3.960 -0.016 0.000 0.161 86 G HA3 0.443 4.393 3.960 -0.016 0.000 0.161 86 G C -0.581 174.199 174.900 -0.201 0.000 1.173 86 G CA -0.065 44.892 45.100 -0.238 0.000 1.106 86 G HN 0.154 nan 8.290 nan 0.000 0.650 87 S N -0.932 114.749 115.700 -0.032 0.000 2.766 87 S HA 0.522 4.982 4.470 -0.016 0.000 0.307 87 S C 0.525 175.140 174.600 0.024 0.000 1.121 87 S CA -0.306 57.922 58.200 0.047 0.000 0.980 87 S CB 2.176 65.386 63.200 0.017 0.000 1.159 87 S HN 0.465 nan 8.310 nan 0.000 0.546 88 K N -0.259 120.145 120.400 0.008 0.000 2.458 88 K HA 0.191 4.501 4.320 -0.016 0.000 0.194 88 K C 1.149 177.678 176.600 -0.120 0.000 1.024 88 K CA 0.205 56.397 56.287 -0.158 0.000 1.108 88 K CB -0.038 32.407 32.500 -0.092 0.000 0.846 88 K HN 0.668 nan 8.250 nan 0.000 0.518 89 E N -0.013 120.150 120.200 -0.062 0.000 2.216 89 E HA -0.071 4.270 4.350 -0.016 0.000 0.192 89 E C 0.037 176.603 176.600 -0.056 0.000 0.973 89 E CA 0.545 56.918 56.400 -0.045 0.000 0.851 89 E CB 0.450 30.138 29.700 -0.019 0.000 0.804 89 E HN 0.089 nan 8.360 nan 0.000 0.477 90 D N 0.529 120.894 120.400 -0.059 0.000 2.739 90 D HA 0.098 4.728 4.640 -0.016 0.000 0.335 90 D C -2.664 173.600 176.300 -0.061 0.000 1.216 90 D CA -2.133 51.840 54.000 -0.045 0.000 0.808 90 D CB 0.673 41.464 40.800 -0.015 0.000 1.121 90 D HN -0.088 nan 8.370 nan 0.000 0.499 91 P HA 0.096 nan 4.420 nan 0.000 0.270 91 P C -0.264 177.000 177.300 -0.061 0.000 1.242 91 P CA -0.195 62.752 63.100 -0.254 0.000 0.768 91 P CB 0.777 32.083 31.700 -0.657 0.000 0.820 92 Q N 2.423 122.290 119.800 0.112 0.000 2.377 92 Q HA 0.211 4.541 4.340 -0.016 0.000 0.249 92 Q C 1.237 177.399 176.000 0.270 0.000 1.005 92 Q CA 0.161 56.081 55.803 0.196 0.000 0.912 92 Q CB 0.334 29.224 28.738 0.254 0.000 1.223 92 Q HN 0.529 nan 8.270 nan 0.000 0.459 93 T N 0.781 115.398 114.554 0.105 0.000 2.971 93 T HA 0.351 4.691 4.350 -0.016 0.000 0.252 93 T C 0.129 174.665 174.700 -0.273 0.000 1.022 93 T CA 0.066 62.144 62.100 -0.037 0.000 0.980 93 T CB 0.186 68.892 68.868 -0.269 0.000 1.044 93 T HN 0.282 nan 8.240 nan 0.000 0.501 94 F N 1.126 121.092 119.950 0.027 0.000 2.661 94 F HA 0.728 5.245 4.527 -0.017 0.000 0.347 94 F C -0.773 174.959 175.800 -0.113 0.000 1.086 94 F CA -1.517 56.379 58.000 -0.173 0.000 1.016 94 F CB 1.688 40.427 39.000 -0.435 0.000 1.368 94 F HN 0.228 nan 8.300 nan 0.000 0.505 95 Y N -1.034 119.139 120.300 -0.210 0.000 2.558 95 Y HA 0.638 5.178 4.550 -0.017 0.000 0.333 95 Y C -2.500 173.131 175.900 -0.448 0.000 1.125 95 Y CA -2.184 55.789 58.100 -0.210 0.000 1.039 95 Y CB 0.451 38.949 38.460 0.064 0.000 1.331 95 Y HN 0.448 nan 8.280 nan 0.000 0.456 96 Y N 2.277 122.496 120.300 -0.134 0.000 2.335 96 Y HA 0.764 5.305 4.550 -0.015 0.000 0.338 96 Y C 0.227 176.260 175.900 0.222 0.000 0.977 96 Y CA -1.177 56.850 58.100 -0.121 0.000 1.114 96 Y CB 1.981 40.257 38.460 -0.306 0.000 1.182 96 Y HN 0.964 nan 8.280 nan 0.000 0.463 97 A N 3.743 126.752 122.820 0.315 0.000 2.396 97 A HA 0.574 4.884 4.320 -0.016 0.000 0.279 97 A C -0.092 177.712 177.584 0.366 0.000 1.165 97 A CA -0.370 51.892 52.037 0.375 0.000 0.824 97 A CB -0.681 18.499 19.000 0.301 0.000 1.100 97 A HN 0.724 nan 8.150 nan 0.000 0.516 98 V N -0.298 119.823 119.914 0.345 0.000 3.019 98 V HA 0.936 5.046 4.120 -0.016 0.000 0.317 98 V C 0.111 176.357 176.094 0.254 0.000 1.094 98 V CA -0.532 61.945 62.300 0.295 0.000 1.000 98 V CB 1.750 33.725 31.823 0.253 0.000 1.060 98 V HN 1.420 nan 8.190 nan 0.000 0.443 99 A N 2.658 125.595 122.820 0.196 0.000 2.399 99 A HA 0.743 5.053 4.320 -0.016 0.000 0.327 99 A C -0.405 177.177 177.584 -0.002 0.000 1.367 99 A CA -0.520 51.565 52.037 0.081 0.000 0.842 99 A CB 0.375 19.468 19.000 0.154 0.000 1.142 99 A HN 1.123 nan 8.150 nan 0.000 0.495 100 V N 3.163 123.050 119.914 -0.045 0.000 2.583 100 V HA 0.482 4.593 4.120 -0.016 0.000 0.287 100 V C 0.571 176.633 176.094 -0.053 0.000 1.051 100 V CA -0.015 62.269 62.300 -0.027 0.000 1.010 100 V CB 0.834 32.647 31.823 -0.017 0.000 0.988 100 V HN 0.879 nan 8.190 nan 0.000 0.478 101 V N 1.809 121.728 119.914 0.008 0.000 3.167 101 V HA 0.666 4.776 4.120 -0.016 0.000 0.310 101 V C -0.654 175.527 176.094 0.144 0.000 1.207 101 V CA -1.347 60.972 62.300 0.032 0.000 1.059 101 V CB 2.135 33.920 31.823 -0.064 0.000 1.079 101 V HN 0.685 nan 8.190 nan 0.000 0.446 102 K N 1.210 121.690 120.400 0.133 0.000 2.183 102 K HA 0.391 4.701 4.320 -0.016 0.000 0.274 102 K C -0.347 176.255 176.600 0.003 0.000 1.009 102 K CA -0.885 55.496 56.287 0.158 0.000 0.888 102 K CB 1.222 33.807 32.500 0.142 0.000 1.078 102 K HN 0.576 nan 8.250 nan 0.000 0.459 103 K N 2.748 123.122 120.400 -0.043 0.000 2.543 103 K HA -0.165 4.145 4.320 -0.016 0.000 0.279 103 K C -0.380 176.178 176.600 -0.070 0.000 1.001 103 K CA 1.230 57.473 56.287 -0.075 0.000 1.088 103 K CB 0.002 32.444 32.500 -0.097 0.000 0.863 103 K HN 0.698 nan 8.250 nan 0.000 0.488 104 D N 1.162 121.515 120.400 -0.078 0.000 3.041 104 D HA -0.153 4.477 4.640 -0.016 0.000 0.220 104 D C 0.443 176.719 176.300 -0.040 0.000 1.157 104 D CA 1.489 55.453 54.000 -0.059 0.000 0.876 104 D CB -1.264 39.512 40.800 -0.040 0.000 1.107 104 D HN 0.605 nan 8.370 nan 0.000 0.422 105 S N -0.789 114.872 115.700 -0.065 0.000 2.562 105 S HA 0.299 4.759 4.470 -0.016 0.000 0.221 105 S C 1.452 176.098 174.600 0.077 0.000 0.975 105 S CA 0.337 58.555 58.200 0.030 0.000 0.918 105 S CB 0.543 63.798 63.200 0.092 0.000 0.772 105 S HN 0.907 nan 8.310 nan 0.000 0.531 106 G N 2.249 111.012 108.800 -0.063 0.000 2.274 106 G HA2 -0.060 3.890 3.960 -0.016 0.000 0.251 106 G HA3 -0.060 3.890 3.960 -0.016 0.000 0.251 106 G C -0.409 174.579 174.900 0.147 0.000 0.836 106 G CA 0.331 45.428 45.100 -0.005 0.000 1.246 106 G HN 1.358 nan 8.290 nan 0.000 0.355 107 F N -1.234 118.725 119.950 0.015 0.000 2.767 107 F HA 0.667 5.184 4.527 -0.017 0.000 0.317 107 F C -0.916 174.903 175.800 0.032 0.000 1.119 107 F CA -1.568 56.445 58.000 0.021 0.000 0.971 107 F CB 0.609 39.621 39.000 0.021 0.000 1.251 107 F HN 0.339 nan 8.300 nan 0.000 0.450 108 Q N 2.279 122.234 119.800 0.258 0.000 2.418 108 Q HA 0.424 4.754 4.340 -0.016 0.000 0.276 108 Q C 0.848 177.010 176.000 0.271 0.000 1.081 108 Q CA -1.077 54.827 55.803 0.168 0.000 0.864 108 Q CB 1.858 30.652 28.738 0.092 0.000 1.384 108 Q HN 1.042 nan 8.270 nan 0.000 0.467 109 M N 2.105 121.829 119.600 0.207 0.000 2.116 109 M HA -0.259 4.211 4.480 -0.016 0.000 0.255 109 M C 1.157 177.582 176.300 0.207 0.000 1.075 109 M CA 2.151 57.585 55.300 0.224 0.000 1.087 109 M CB -0.327 32.370 32.600 0.163 0.000 1.340 109 M HN 0.673 nan 8.290 nan 0.000 0.402 110 N N -0.691 118.102 118.700 0.156 0.000 2.461 110 N HA -0.091 4.639 4.740 -0.016 0.000 0.188 110 N C 0.185 175.769 175.510 0.124 0.000 1.134 110 N CA 0.555 53.681 53.050 0.127 0.000 0.878 110 N CB -0.456 38.084 38.487 0.087 0.000 0.972 110 N HN 0.593 nan 8.380 nan 0.000 0.456 111 Q N 0.192 120.085 119.800 0.154 0.000 2.263 111 Q HA 0.358 4.689 4.340 -0.016 0.000 0.337 111 Q C 0.662 176.690 176.000 0.048 0.000 0.906 111 Q CA -0.157 55.710 55.803 0.106 0.000 1.124 111 Q CB 0.562 29.397 28.738 0.162 0.000 1.255 111 Q HN 0.268 nan 8.270 nan 0.000 0.435 112 L N -0.531 120.737 121.223 0.075 0.000 2.477 112 L HA 0.180 4.510 4.340 -0.016 0.000 0.220 112 L C 1.137 177.800 176.870 -0.344 0.000 1.106 112 L CA 0.066 54.922 54.840 0.026 0.000 0.851 112 L CB 0.196 42.482 42.059 0.378 0.000 0.994 112 L HN 0.245 nan 8.230 nan 0.000 0.462 113 R N 0.259 120.400 120.500 -0.598 0.000 2.698 113 R HA 0.096 4.426 4.340 -0.016 0.000 0.266 113 R C 1.245 177.187 176.300 -0.596 0.000 1.026 113 R CA 1.151 56.563 56.100 -1.145 0.000 1.102 113 R CB 0.334 30.214 30.300 -0.699 0.000 0.978 113 R HN 0.293 nan 8.270 nan 0.000 0.436 114 G N 2.777 111.253 108.800 -0.540 0.000 2.458 114 G HA2 -0.319 3.631 3.960 -0.016 0.000 0.237 114 G HA3 -0.319 3.631 3.960 -0.016 0.000 0.237 114 G C 0.109 174.920 174.900 -0.148 0.000 1.113 114 G CA 0.501 45.447 45.100 -0.256 0.000 0.655 114 G HN 0.571 nan 8.290 nan 0.000 0.513 115 K N 0.730 121.030 120.400 -0.167 0.000 2.185 115 K HA 0.312 4.622 4.320 -0.016 0.000 0.245 115 K C 0.295 176.909 176.600 0.024 0.000 1.035 115 K CA 0.288 56.489 56.287 -0.143 0.000 0.847 115 K CB 0.202 32.498 32.500 -0.340 0.000 1.056 115 K HN 0.325 nan 8.250 nan 0.000 0.518 116 K N 1.436 121.794 120.400 -0.071 0.000 2.358 116 K HA 0.193 4.503 4.320 -0.016 0.000 0.260 116 K C -0.474 175.997 176.600 -0.216 0.000 0.956 116 K CA -0.404 55.835 56.287 -0.080 0.000 0.834 116 K CB 1.687 34.146 32.500 -0.068 0.000 1.102 116 K HN 0.638 nan 8.250 nan 0.000 0.431 117 S N 0.596 116.076 115.700 -0.368 0.000 2.608 117 S HA 0.511 4.971 4.470 -0.016 0.000 0.291 117 S C -0.180 174.197 174.600 -0.372 0.000 1.146 117 S CA -0.784 57.085 58.200 -0.552 0.000 1.043 117 S CB 0.988 63.529 63.200 -1.100 0.000 1.037 117 S HN 0.599 nan 8.310 nan 0.000 0.520 118 c N 3.375 121.696 118.600 -0.464 0.000 2.344 118 c HA 0.565 5.125 4.570 -0.016 0.000 0.326 118 c C -0.249 173.680 174.090 -0.269 0.000 1.201 118 c CA -0.670 55.489 56.329 -0.284 0.000 1.410 118 c CB -0.679 41.653 42.510 -0.296 0.000 2.070 118 c HN 0.885 nan 8.230 nan 0.000 0.445 119 H N 1.356 120.497 119.070 0.118 0.000 2.492 119 H HA 0.262 4.808 4.556 -0.016 0.000 0.345 119 H C 1.089 176.451 175.328 0.057 0.000 1.136 119 H CA -0.014 56.150 56.048 0.193 0.000 1.202 119 H CB 1.871 31.829 29.762 0.327 0.000 1.524 119 H HN 0.697 nan 8.280 nan 0.000 0.506 120 T N 0.608 115.200 114.554 0.063 0.000 2.652 120 T HA 0.006 4.346 4.350 -0.016 0.000 0.267 120 T C 1.046 175.671 174.700 -0.126 0.000 1.039 120 T CA 0.869 62.860 62.100 -0.183 0.000 1.153 120 T CB -0.055 68.516 68.868 -0.496 0.000 0.863 120 T HN 0.750 nan 8.240 nan 0.000 0.428 121 G N 0.345 109.142 108.800 -0.005 0.000 2.691 121 G HA2 0.485 4.435 3.960 -0.016 0.000 0.298 121 G HA3 0.485 4.435 3.960 -0.016 0.000 0.298 121 G C -1.388 173.490 174.900 -0.037 0.000 1.471 121 G CA -0.882 44.230 45.100 0.021 0.000 0.912 121 G HN 0.602 nan 8.290 nan 0.000 0.553 122 L N 1.828 122.907 121.223 -0.240 0.000 2.485 122 L HA 0.463 4.793 4.340 -0.016 0.000 0.275 122 L C 1.540 178.152 176.870 -0.429 0.000 1.207 122 L CA 2.128 56.533 54.840 -0.725 0.000 0.855 122 L CB 0.831 42.344 42.059 -0.910 0.000 1.114 122 L HN 2.043 nan 8.230 nan 0.000 0.485 123 G N 2.978 111.498 108.800 -0.466 0.000 2.225 123 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.254 123 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.254 123 G C 0.646 175.605 174.900 0.099 0.000 0.988 123 G CA 0.274 45.335 45.100 -0.065 0.000 0.625 123 G HN 0.667 nan 8.290 nan 0.000 0.527 124 R N 0.648 121.216 120.500 0.113 0.000 2.615 124 R HA 0.515 4.845 4.340 -0.016 0.000 0.270 124 R C 1.645 178.068 176.300 0.206 0.000 1.081 124 R CA 0.356 56.534 56.100 0.130 0.000 1.154 124 R CB 0.912 31.241 30.300 0.048 0.000 1.063 124 R HN 0.218 nan 8.270 nan 0.000 0.519 125 S N 1.210 117.031 115.700 0.201 0.000 2.406 125 S HA -0.163 4.297 4.470 -0.016 0.000 0.211 125 S C 1.906 176.656 174.600 0.250 0.000 1.045 125 S CA 1.534 59.884 58.200 0.251 0.000 1.058 125 S CB -0.228 63.168 63.200 0.326 0.000 1.044 125 S HN 0.713 nan 8.310 nan 0.000 0.413 126 A N 0.390 123.394 122.820 0.306 0.000 1.933 126 A HA 0.116 4.426 4.320 -0.016 0.000 0.218 126 A C 2.232 179.945 177.584 0.215 0.000 1.175 126 A CA 1.850 54.073 52.037 0.311 0.000 0.628 126 A CB -1.417 17.844 19.000 0.435 0.000 0.814 126 A HN 0.692 nan 8.150 nan 0.000 0.444 127 G N -3.218 105.669 108.800 0.145 0.000 2.712 127 G HA2 0.033 3.984 3.960 -0.016 0.000 0.212 127 G HA3 0.033 3.984 3.960 -0.016 0.000 0.212 127 G C 1.124 176.227 174.900 0.337 0.000 1.142 127 G CA 0.864 46.077 45.100 0.188 0.000 0.789 127 G HN 0.649 nan 8.290 nan 0.000 0.535 128 W N -0.451 120.867 121.300 0.029 0.000 5.276 128 W HA 0.056 4.705 4.660 -0.018 0.000 0.176 128 W C 1.274 177.751 176.519 -0.070 0.000 1.298 128 W CA 0.153 57.481 57.345 -0.028 0.000 2.054 128 W CB -0.368 29.063 29.460 -0.048 0.000 0.717 128 W HN 0.027 nan 8.180 nan 0.000 1.057 129 N N 1.896 120.647 118.700 0.084 0.000 2.061 129 N HA -0.194 4.537 4.740 -0.016 0.000 0.193 129 N C 1.672 177.080 175.510 -0.170 0.000 1.030 129 N CA 2.592 55.620 53.050 -0.037 0.000 0.856 129 N CB -0.763 37.776 38.487 0.086 0.000 1.023 129 N HN 0.283 nan 8.380 nan 0.000 0.424 130 I N 1.408 121.920 120.570 -0.095 0.000 2.162 130 I HA -0.140 4.020 4.170 -0.016 0.000 0.238 130 I C -0.667 175.329 176.117 -0.201 0.000 1.076 130 I CA 0.946 62.181 61.300 -0.109 0.000 1.353 130 I CB -1.380 36.648 38.000 0.046 0.000 1.063 130 I HN 0.106 nan 8.210 nan 0.000 0.408 131 P HA -0.166 nan 4.420 nan 0.000 0.215 131 P C 1.858 178.868 177.300 -0.483 0.000 1.157 131 P CA 1.659 64.472 63.100 -0.478 0.000 0.868 131 P CB -0.140 30.842 31.700 -1.196 0.000 0.788 132 I N -0.064 120.136 120.570 -0.617 0.000 2.361 132 I HA -0.121 4.039 4.170 -0.016 0.000 0.251 132 I C 2.626 178.529 176.117 -0.356 0.000 1.133 132 I CA 1.640 62.573 61.300 -0.612 0.000 1.413 132 I CB -2.199 35.211 38.000 -0.984 0.000 1.073 132 I HN 0.012 nan 8.210 nan 0.000 0.424 133 G N 1.546 110.163 108.800 -0.304 0.000 2.511 133 G HA2 -0.218 3.732 3.960 -0.016 0.000 0.216 133 G HA3 -0.218 3.732 3.960 -0.016 0.000 0.216 133 G C 1.794 176.588 174.900 -0.177 0.000 1.218 133 G CA 0.702 45.669 45.100 -0.221 0.000 0.788 133 G HN 0.319 nan 8.290 nan 0.000 0.560 134 L N 0.049 121.159 121.223 -0.190 0.000 1.990 134 L HA -0.086 4.244 4.340 -0.016 0.000 0.213 134 L C 2.913 179.702 176.870 -0.135 0.000 1.072 134 L CA 0.860 55.614 54.840 -0.145 0.000 0.755 134 L CB -0.607 41.390 42.059 -0.104 0.000 0.889 134 L HN 0.145 nan 8.230 nan 0.000 0.432 135 L N -1.747 119.356 121.223 -0.200 0.000 2.349 135 L HA -0.257 4.074 4.340 -0.016 0.000 0.220 135 L C 2.436 179.091 176.870 -0.357 0.000 1.130 135 L CA 0.750 55.403 54.840 -0.311 0.000 0.791 135 L CB -0.663 41.100 42.059 -0.493 0.000 0.918 135 L HN 0.204 nan 8.230 nan 0.000 0.444 136 Y N 0.433 120.517 120.300 -0.361 0.000 2.003 136 Y HA -0.475 4.065 4.550 -0.015 0.000 0.261 136 Y C 2.660 178.407 175.900 -0.254 0.000 1.211 136 Y CA 2.281 60.196 58.100 -0.308 0.000 1.098 136 Y CB -0.619 37.697 38.460 -0.239 0.000 0.925 136 Y HN 0.185 nan 8.280 nan 0.000 0.498 137 c N 0.538 119.138 118.600 -0.000 0.000 2.443 137 c HA -0.118 4.443 4.570 -0.016 0.000 0.290 137 c C 1.804 175.823 174.090 -0.119 0.000 1.476 137 c CA 0.977 57.283 56.329 -0.037 0.000 1.772 137 c CB -1.221 41.299 42.510 0.016 0.000 1.714 137 c HN 0.561 nan 8.230 nan 0.000 0.562 138 D N 0.261 120.542 120.400 -0.198 0.000 2.354 138 D HA 0.152 4.782 4.640 -0.016 0.000 0.209 138 D C 0.697 176.904 176.300 -0.154 0.000 1.015 138 D CA 0.258 54.185 54.000 -0.122 0.000 0.867 138 D CB -0.032 40.742 40.800 -0.043 0.000 0.933 138 D HN 0.432 nan 8.370 nan 0.000 0.520 139 L N 2.573 123.559 121.223 -0.395 0.000 2.439 139 L HA 0.213 4.543 4.340 -0.016 0.000 0.269 139 L C -1.905 174.860 176.870 -0.176 0.000 1.179 139 L CA -1.486 53.150 54.840 -0.340 0.000 0.828 139 L CB 0.066 41.798 42.059 -0.545 0.000 1.106 139 L HN -0.159 nan 8.230 nan 0.000 0.467 140 P HA 0.145 nan 4.420 nan 0.000 0.279 140 P C -1.155 176.093 177.300 -0.087 0.000 1.239 140 P CA -0.534 62.531 63.100 -0.058 0.000 0.789 140 P CB 0.809 32.499 31.700 -0.016 0.000 0.933 141 E N 3.558 123.718 120.200 -0.066 0.000 2.343 141 E HA 0.296 4.636 4.350 -0.016 0.000 0.269 141 E C -1.624 174.956 176.600 -0.032 0.000 1.047 141 E CA -1.756 54.610 56.400 -0.057 0.000 0.874 141 E CB -0.331 29.346 29.700 -0.038 0.000 1.033 141 E HN 0.458 nan 8.360 nan 0.000 0.409 142 P HA 0.111 nan 4.420 nan 0.000 0.276 142 P C -0.361 176.903 177.300 -0.060 0.000 1.230 142 P CA -0.202 62.882 63.100 -0.028 0.000 0.776 142 P CB 0.923 32.620 31.700 -0.005 0.000 0.888 143 R N 1.290 121.740 120.500 -0.084 0.000 2.310 143 R HA 0.132 4.462 4.340 -0.016 0.000 0.202 143 R C 0.263 176.517 176.300 -0.077 0.000 0.933 143 R CA 0.251 56.254 56.100 -0.162 0.000 1.054 143 R CB 0.215 30.326 30.300 -0.315 0.000 0.985 143 R HN 0.332 nan 8.270 nan 0.000 0.489 144 K N 1.530 121.917 120.400 -0.021 0.000 2.471 144 K HA 0.302 4.612 4.320 -0.016 0.000 0.252 144 K C -2.457 174.149 176.600 0.011 0.000 0.938 144 K CA -2.003 54.289 56.287 0.008 0.000 0.796 144 K CB 2.120 34.642 32.500 0.037 0.000 1.161 144 K HN -0.074 nan 8.250 nan 0.000 0.425 145 P HA 0.010 nan 4.420 nan 0.000 0.266 145 P C 0.837 178.089 177.300 -0.079 0.000 1.195 145 P CA -0.506 62.583 63.100 -0.019 0.000 0.768 145 P CB 0.890 32.588 31.700 -0.004 0.000 0.838 146 L N 3.364 124.559 121.223 -0.046 0.000 1.994 146 L HA -0.185 4.145 4.340 -0.016 0.000 0.208 146 L C 2.342 179.156 176.870 -0.093 0.000 1.071 146 L CA 1.870 56.688 54.840 -0.036 0.000 0.745 146 L CB -1.142 40.968 42.059 0.085 0.000 0.892 146 L HN 0.418 nan 8.230 nan 0.000 0.431 147 E N -0.334 119.763 120.200 -0.171 0.000 2.169 147 E HA -0.344 3.996 4.350 -0.016 0.000 0.202 147 E C 2.160 178.446 176.600 -0.523 0.000 1.016 147 E CA 1.819 58.011 56.400 -0.346 0.000 0.817 147 E CB -0.299 28.985 29.700 -0.693 0.000 0.736 147 E HN 0.535 nan 8.360 nan 0.000 0.462 148 K N 0.560 120.562 120.400 -0.663 0.000 2.062 148 K HA -0.052 4.258 4.320 -0.016 0.000 0.205 148 K C 2.234 178.780 176.600 -0.091 0.000 1.051 148 K CA 0.905 56.999 56.287 -0.322 0.000 0.941 148 K CB -0.073 32.375 32.500 -0.087 0.000 0.719 148 K HN 0.080 nan 8.250 nan 0.000 0.440 149 A N 0.706 123.460 122.820 -0.110 0.000 1.978 149 A HA -0.112 4.198 4.320 -0.016 0.000 0.220 149 A C 2.154 179.705 177.584 -0.056 0.000 1.170 149 A CA 1.499 53.482 52.037 -0.090 0.000 0.636 149 A CB -0.499 18.401 19.000 -0.167 0.000 0.810 149 A HN 0.184 nan 8.150 nan 0.000 0.448 150 V N -0.458 119.438 119.914 -0.031 0.000 2.453 150 V HA -0.167 3.943 4.120 -0.016 0.000 0.247 150 V C 3.019 179.260 176.094 0.244 0.000 1.048 150 V CA 1.594 63.939 62.300 0.076 0.000 1.049 150 V CB -1.034 30.874 31.823 0.141 0.000 0.672 150 V HN 0.612 nan 8.190 nan 0.000 0.457 151 A N 0.608 123.535 122.820 0.177 0.000 1.908 151 A HA -0.291 4.019 4.320 -0.016 0.000 0.218 151 A C 1.997 179.692 177.584 0.185 0.000 1.181 151 A CA 2.583 54.746 52.037 0.210 0.000 0.627 151 A CB -0.754 18.353 19.000 0.177 0.000 0.818 151 A HN 0.643 nan 8.150 nan 0.000 0.445 152 N N -1.650 117.125 118.700 0.126 0.000 2.300 152 N HA -0.004 4.726 4.740 -0.016 0.000 0.179 152 N C 1.314 176.866 175.510 0.069 0.000 1.016 152 N CA 1.129 54.231 53.050 0.086 0.000 0.876 152 N CB -0.319 38.199 38.487 0.053 0.000 0.979 152 N HN 0.505 nan 8.380 nan 0.000 0.432 153 F N 0.983 120.868 119.950 -0.108 0.000 2.026 153 F HA -0.029 4.489 4.527 -0.015 0.000 0.296 153 F C 0.335 175.991 175.800 -0.239 0.000 1.133 153 F CA 1.078 58.923 58.000 -0.258 0.000 1.188 153 F CB -0.433 38.286 39.000 -0.469 0.000 0.968 153 F HN -0.198 nan 8.300 nan 0.000 0.476 154 F N 0.563 120.573 119.950 0.100 0.000 2.406 154 F HA 0.153 4.670 4.527 -0.017 0.000 0.327 154 F C 1.932 177.716 175.800 -0.026 0.000 1.153 154 F CA 0.179 58.172 58.000 -0.012 0.000 1.218 154 F CB 0.470 39.580 39.000 0.183 0.000 1.215 154 F HN 0.028 nan 8.300 nan 0.000 0.570 155 S N 0.043 115.837 115.700 0.155 0.000 2.414 155 S HA 0.365 4.826 4.470 -0.016 0.000 0.227 155 S C 0.737 175.400 174.600 0.106 0.000 1.022 155 S CA 0.513 58.757 58.200 0.073 0.000 0.958 155 S CB -0.372 62.839 63.200 0.018 0.000 0.797 155 S HN 0.982 nan 8.310 nan 0.000 0.493 156 G N -0.603 108.279 108.800 0.136 0.000 2.556 156 G HA2 0.527 4.478 3.960 -0.016 0.000 0.294 156 G HA3 0.527 4.478 3.960 -0.016 0.000 0.294 156 G C -1.230 173.728 174.900 0.098 0.000 1.516 156 G CA -0.191 44.980 45.100 0.118 0.000 0.824 156 G HN 0.599 nan 8.290 nan 0.000 0.535 157 S N -1.701 114.067 115.700 0.113 0.000 2.727 157 S HA 0.679 5.139 4.470 -0.016 0.000 0.278 157 S C -1.275 173.406 174.600 0.134 0.000 1.186 157 S CA -0.623 57.632 58.200 0.092 0.000 0.836 157 S CB 1.505 64.796 63.200 0.152 0.000 1.186 157 S HN 1.762 nan 8.310 nan 0.000 0.499 158 c N 1.908 120.605 118.600 0.163 0.000 2.437 158 c HA 0.809 5.370 4.570 -0.016 0.000 0.307 158 c C 0.065 174.307 174.090 0.255 0.000 1.093 158 c CA -0.102 56.340 56.329 0.188 0.000 1.463 158 c CB -1.226 41.390 42.510 0.178 0.000 1.926 158 c HN 0.983 nan 8.230 nan 0.000 0.420 159 A N 7.683 130.625 122.820 0.203 0.000 2.690 159 A HA 0.654 4.964 4.320 -0.016 0.000 0.342 159 A C -2.588 175.029 177.584 0.056 0.000 1.410 159 A CA -1.203 50.906 52.037 0.120 0.000 0.958 159 A CB -0.019 18.971 19.000 -0.016 0.000 1.153 159 A HN 0.716 nan 8.150 nan 0.000 0.497 160 P HA 0.135 nan 4.420 nan 0.000 0.265 160 P C 0.512 177.838 177.300 0.044 0.000 1.187 160 P CA 0.333 63.527 63.100 0.156 0.000 0.766 160 P CB 0.159 32.081 31.700 0.371 0.000 0.820 161 c N 0.257 118.871 118.600 0.024 0.000 4.473 161 c HA -0.140 4.420 4.570 -0.016 0.000 0.272 161 c C 1.274 175.322 174.090 -0.070 0.000 1.434 161 c CA 0.325 56.638 56.329 -0.026 0.000 1.761 161 c CB -2.851 39.650 42.510 -0.015 0.000 1.564 161 c HN 0.801 nan 8.230 nan 0.000 0.725 162 A N 0.344 123.118 122.820 -0.077 0.000 2.280 162 A HA 0.480 4.790 4.320 -0.016 0.000 0.268 162 A C 0.496 178.098 177.584 0.029 0.000 1.111 162 A CA 0.562 52.553 52.037 -0.077 0.000 0.814 162 A CB 0.135 19.086 19.000 -0.081 0.000 1.093 162 A HN 0.485 nan 8.150 nan 0.000 0.498 163 D N 0.484 120.967 120.400 0.138 0.000 2.517 163 D HA 0.248 4.878 4.640 -0.016 0.000 0.220 163 D C 1.440 177.788 176.300 0.080 0.000 1.158 163 D CA 0.649 54.721 54.000 0.120 0.000 0.992 163 D CB 0.153 41.069 40.800 0.193 0.000 1.058 163 D HN 0.529 nan 8.370 nan 0.000 0.516 164 G N 2.583 111.406 108.800 0.038 0.000 2.476 164 G HA2 -0.348 3.602 3.960 -0.016 0.000 0.218 164 G HA3 -0.348 3.602 3.960 -0.016 0.000 0.218 164 G C 1.493 176.372 174.900 -0.035 0.000 1.164 164 G CA 1.333 46.447 45.100 0.025 0.000 0.768 164 G HN 0.473 nan 8.290 nan 0.000 0.560 165 T N 1.258 115.768 114.554 -0.074 0.000 2.565 165 T HA -0.177 4.163 4.350 -0.016 0.000 0.265 165 T C 1.994 176.571 174.700 -0.205 0.000 1.082 165 T CA 1.789 63.820 62.100 -0.115 0.000 1.173 165 T CB -0.397 68.402 68.868 -0.115 0.000 0.864 165 T HN 0.345 nan 8.240 nan 0.000 0.425 166 D N 0.451 120.609 120.400 -0.403 0.000 2.162 166 D HA 0.012 4.642 4.640 -0.016 0.000 0.203 166 D C 0.216 176.041 176.300 -0.792 0.000 0.967 166 D CA 0.845 54.412 54.000 -0.722 0.000 0.840 166 D CB -0.076 40.047 40.800 -1.129 0.000 0.972 166 D HN 0.460 nan 8.370 nan 0.000 0.482 167 F N 0.916 120.878 119.950 0.020 0.000 2.550 167 F HA 0.289 4.806 4.527 -0.017 0.000 0.348 167 F C -1.680 174.144 175.800 0.040 0.000 1.219 167 F CA -2.160 55.861 58.000 0.035 0.000 1.203 167 F CB 1.348 40.376 39.000 0.046 0.000 1.436 167 F HN -0.237 nan 8.300 nan 0.000 0.541 168 P HA -0.289 nan 4.420 nan 0.000 0.216 168 P C 1.298 178.668 177.300 0.117 0.000 1.154 168 P CA 1.808 64.961 63.100 0.089 0.000 0.865 168 P CB 0.226 31.956 31.700 0.050 0.000 0.789 169 Q N -0.032 119.850 119.800 0.137 0.000 2.443 169 Q HA -0.105 4.225 4.340 -0.016 0.000 0.213 169 Q C 2.026 178.122 176.000 0.159 0.000 0.982 169 Q CA 1.059 56.944 55.803 0.137 0.000 0.894 169 Q CB -1.349 27.474 28.738 0.142 0.000 0.947 169 Q HN 0.379 nan 8.270 nan 0.000 0.480 170 L N -0.337 120.992 121.223 0.176 0.000 2.554 170 L HA 0.054 4.385 4.340 -0.016 0.000 0.226 170 L C 1.005 177.962 176.870 0.144 0.000 1.137 170 L CA -0.001 54.944 54.840 0.176 0.000 0.863 170 L CB 0.223 42.385 42.059 0.172 0.000 0.985 170 L HN 0.237 nan 8.230 nan 0.000 0.451 171 c N -1.878 116.797 118.600 0.124 0.000 3.386 171 c HA 0.092 4.653 4.570 -0.016 0.000 0.279 171 c C 2.145 176.297 174.090 0.103 0.000 1.508 171 c CA -0.663 55.731 56.329 0.108 0.000 1.801 171 c CB -0.241 42.317 42.510 0.080 0.000 2.798 171 c HN 0.467 nan 8.230 nan 0.000 0.605 172 Q N 1.030 120.893 119.800 0.104 0.000 2.197 172 Q HA -0.096 4.234 4.340 -0.016 0.000 0.207 172 Q C 1.702 177.761 176.000 0.098 0.000 0.984 172 Q CA 1.378 57.234 55.803 0.089 0.000 0.869 172 Q CB 0.063 28.853 28.738 0.086 0.000 0.906 172 Q HN 0.704 nan 8.270 nan 0.000 0.426 173 L N -0.725 120.572 121.223 0.123 0.000 2.529 173 L HA 0.118 4.448 4.340 -0.016 0.000 0.223 173 L C 0.532 177.567 176.870 0.274 0.000 1.113 173 L CA -0.136 54.805 54.840 0.169 0.000 0.861 173 L CB 0.680 42.806 42.059 0.111 0.000 1.012 173 L HN 0.357 nan 8.230 nan 0.000 0.461 174 c N -2.726 115.991 118.600 0.195 0.000 3.354 174 c HA 0.416 4.976 4.570 -0.016 0.000 0.314 174 c C -2.792 171.351 174.090 0.087 0.000 1.019 174 c CA -2.126 54.295 56.329 0.153 0.000 1.293 174 c CB -0.255 42.390 42.510 0.224 0.000 1.747 174 c HN -0.084 nan 8.230 nan 0.000 0.580 175 P HA 0.313 nan 4.420 nan 0.000 0.264 175 P C 1.330 178.642 177.300 0.020 0.000 1.179 175 P CA 2.877 65.998 63.100 0.035 0.000 0.763 175 P CB 0.416 32.128 31.700 0.020 0.000 0.806 176 G N 2.023 110.834 108.800 0.018 0.000 2.383 176 G HA2 -0.362 3.589 3.960 -0.016 0.000 0.229 176 G HA3 -0.362 3.589 3.960 -0.016 0.000 0.229 176 G C 0.660 175.565 174.900 0.007 0.000 1.089 176 G CA -0.048 45.054 45.100 0.003 0.000 0.640 176 G HN 0.693 nan 8.290 nan 0.000 0.510 177 c N 1.047 119.664 118.600 0.027 0.000 4.497 177 c HA -0.008 4.552 4.570 -0.016 0.000 0.292 177 c C 1.876 175.970 174.090 0.007 0.000 1.366 177 c CA 0.273 56.626 56.329 0.040 0.000 1.987 177 c CB -1.989 40.543 42.510 0.036 0.000 1.241 177 c HN 2.301 nan 8.230 nan 0.000 0.788 178 G N -0.321 108.464 108.800 -0.025 0.000 2.341 178 G HA2 0.111 4.061 3.960 -0.016 0.000 0.231 178 G HA3 0.111 4.061 3.960 -0.016 0.000 0.231 178 G C 0.643 175.435 174.900 -0.180 0.000 1.206 178 G CA 0.622 45.662 45.100 -0.099 0.000 0.865 178 G HN 1.167 nan 8.290 nan 0.000 0.515 179 c N 3.159 121.587 118.600 -0.287 0.000 2.395 179 c HA 0.681 5.241 4.570 -0.016 0.000 0.315 179 c C 0.940 174.410 174.090 -1.032 0.000 1.399 179 c CA 0.007 56.068 56.329 -0.446 0.000 1.788 179 c CB -2.592 39.818 42.510 -0.168 0.000 2.564 179 c HN 0.935 nan 8.230 nan 0.000 0.552 180 S N -1.716 113.230 115.700 -1.256 0.000 2.656 180 S HA 0.340 4.800 4.470 -0.016 0.000 0.273 180 S C 0.729 174.930 174.600 -0.666 0.000 1.168 180 S CA 0.361 57.905 58.200 -1.093 0.000 0.817 180 S CB 0.851 63.801 63.200 -0.417 0.000 1.146 180 S HN 0.429 nan 8.310 nan 0.000 0.475 181 T N -0.373 114.097 114.554 -0.140 0.000 2.996 181 T HA -0.072 4.268 4.350 -0.016 0.000 0.271 181 T C 1.636 176.355 174.700 0.032 0.000 1.126 181 T CA 0.726 62.904 62.100 0.130 0.000 1.103 181 T CB -0.586 68.368 68.868 0.143 0.000 0.870 181 T HN 0.442 nan 8.240 nan 0.000 0.528 182 L N 1.777 122.965 121.223 -0.059 0.000 2.012 182 L HA 0.039 4.369 4.340 -0.016 0.000 0.210 182 L C 1.363 178.208 176.870 -0.041 0.000 1.073 182 L CA 1.423 56.233 54.840 -0.051 0.000 0.748 182 L CB -1.842 40.170 42.059 -0.077 0.000 0.891 182 L HN 0.501 nan 8.230 nan 0.000 0.431 183 N N 0.809 119.481 118.700 -0.047 0.000 2.416 183 N HA -0.051 4.679 4.740 -0.016 0.000 0.265 183 N C 1.240 176.776 175.510 0.043 0.000 1.195 183 N CA 0.095 53.135 53.050 -0.017 0.000 0.943 183 N CB 0.672 39.162 38.487 0.005 0.000 1.115 183 N HN 0.275 nan 8.380 nan 0.000 0.481 184 Q N 2.662 122.421 119.800 -0.067 0.000 2.297 184 Q HA -0.191 4.139 4.340 -0.016 0.000 0.208 184 Q C -0.169 175.903 176.000 0.120 0.000 0.981 184 Q CA 1.417 57.182 55.803 -0.064 0.000 0.876 184 Q CB -0.262 28.320 28.738 -0.260 0.000 0.921 184 Q HN 0.644 nan 8.270 nan 0.000 0.446 185 Y N 0.009 120.372 120.300 0.105 0.000 2.746 185 Y HA 0.333 4.873 4.550 -0.017 0.000 0.312 185 Y C -0.584 175.406 175.900 0.149 0.000 1.117 185 Y CA -2.024 56.133 58.100 0.095 0.000 1.324 185 Y CB -0.315 38.182 38.460 0.062 0.000 1.173 185 Y HN 0.154 nan 8.280 nan 0.000 0.529 186 F N 0.242 120.289 119.950 0.161 0.000 2.470 186 F HA 0.744 5.261 4.527 -0.017 0.000 0.329 186 F C 0.749 176.598 175.800 0.081 0.000 1.072 186 F CA 0.077 58.135 58.000 0.096 0.000 0.989 186 F CB 1.090 40.127 39.000 0.062 0.000 1.193 186 F HN 0.282 nan 8.300 nan 0.000 0.481 187 G N 3.804 111.984 108.800 -1.033 0.000 2.741 187 G HA2 -0.345 3.605 3.960 -0.016 0.000 0.222 187 G HA3 -0.345 3.605 3.960 -0.016 0.000 0.222 187 G C -0.174 174.516 174.900 -0.349 0.000 1.364 187 G CA 0.182 44.794 45.100 -0.813 0.000 0.866 187 G HN 0.841 nan 8.290 nan 0.000 0.555 188 Y N 1.283 121.470 120.300 -0.189 0.000 2.060 188 Y HA -0.083 4.457 4.550 -0.017 0.000 0.276 188 Y C 3.512 179.396 175.900 -0.027 0.000 1.127 188 Y CA 3.293 61.336 58.100 -0.096 0.000 1.104 188 Y CB -0.845 37.546 38.460 -0.115 0.000 0.983 188 Y HN 0.857 nan 8.280 nan 0.000 0.483 189 S N -0.393 115.405 115.700 0.162 0.000 2.374 189 S HA -0.213 4.247 4.470 -0.016 0.000 0.227 189 S C 2.333 177.040 174.600 0.177 0.000 1.037 189 S CA 1.311 59.609 58.200 0.163 0.000 1.024 189 S CB -1.514 61.763 63.200 0.128 0.000 0.861 189 S HN 0.517 nan 8.310 nan 0.000 0.456 190 G N 1.385 110.265 108.800 0.134 0.000 2.442 190 G HA2 0.046 3.997 3.960 -0.016 0.000 0.219 190 G HA3 0.046 3.997 3.960 -0.016 0.000 0.219 190 G C 1.639 176.631 174.900 0.153 0.000 1.141 190 G CA 0.955 46.171 45.100 0.194 0.000 0.763 190 G HN 0.842 nan 8.290 nan 0.000 0.554 191 A N 0.215 123.065 122.820 0.051 0.000 1.898 191 A HA 0.202 4.512 4.320 -0.016 0.000 0.214 191 A C 2.126 179.668 177.584 -0.071 0.000 1.183 191 A CA 1.353 53.368 52.037 -0.036 0.000 0.622 191 A CB -0.473 18.499 19.000 -0.048 0.000 0.824 191 A HN 0.372 nan 8.150 nan 0.000 0.444 192 F N 0.970 120.841 119.950 -0.132 0.000 2.134 192 F HA -0.125 4.393 4.527 -0.016 0.000 0.299 192 F C 2.089 177.776 175.800 -0.188 0.000 1.097 192 F CA 2.107 59.997 58.000 -0.183 0.000 1.264 192 F CB -0.213 38.697 39.000 -0.151 0.000 1.001 192 F HN 0.213 nan 8.300 nan 0.000 0.479 193 K N -0.258 120.053 120.400 -0.149 0.000 2.097 193 K HA -0.232 4.078 4.320 -0.016 0.000 0.206 193 K C 2.494 178.893 176.600 -0.334 0.000 1.049 193 K CA 1.478 57.660 56.287 -0.176 0.000 0.933 193 K CB -0.806 31.780 32.500 0.143 0.000 0.717 193 K HN 0.498 nan 8.250 nan 0.000 0.442 194 c N 0.767 118.998 118.600 -0.615 0.000 2.403 194 c HA -0.121 4.439 4.570 -0.016 0.000 0.277 194 c C 2.438 176.148 174.090 -0.633 0.000 1.248 194 c CA 0.941 56.530 56.329 -1.233 0.000 1.762 194 c CB -0.927 40.933 42.510 -1.082 0.000 2.014 194 c HN 0.647 nan 8.230 nan 0.000 0.486 195 L N 1.495 122.414 121.223 -0.506 0.000 2.023 195 L HA 0.013 4.344 4.340 -0.016 0.000 0.205 195 L C 2.626 179.271 176.870 -0.375 0.000 1.073 195 L CA 2.524 57.119 54.840 -0.409 0.000 0.745 195 L CB -1.086 40.708 42.059 -0.442 0.000 0.900 195 L HN 0.422 nan 8.230 nan 0.000 0.435 196 K N -0.438 119.618 120.400 -0.573 0.000 2.020 196 K HA -0.246 4.064 4.320 -0.016 0.000 0.212 196 K C 1.544 178.053 176.600 -0.151 0.000 1.050 196 K CA 2.185 58.246 56.287 -0.377 0.000 0.929 196 K CB -0.320 31.877 32.500 -0.505 0.000 0.714 196 K HN 0.375 nan 8.250 nan 0.000 0.443 197 D N -0.605 119.718 120.400 -0.128 0.000 2.384 197 D HA -0.031 4.600 4.640 -0.016 0.000 0.222 197 D C 0.935 177.220 176.300 -0.025 0.000 0.976 197 D CA 1.276 55.269 54.000 -0.013 0.000 0.915 197 D CB -0.070 40.806 40.800 0.125 0.000 0.896 197 D HN 0.612 nan 8.370 nan 0.000 0.523 198 G N 0.163 108.914 108.800 -0.082 0.000 2.160 198 G HA2 -0.305 3.645 3.960 -0.016 0.000 0.251 198 G HA3 -0.305 3.645 3.960 -0.016 0.000 0.251 198 G C 1.123 175.991 174.900 -0.054 0.000 1.008 198 G CA 0.613 45.679 45.100 -0.056 0.000 0.724 198 G HN 0.523 nan 8.290 nan 0.000 0.514 199 A N -0.744 122.019 122.820 -0.095 0.000 1.975 199 A HA 0.614 4.924 4.320 -0.016 0.000 0.215 199 A C 1.625 179.146 177.584 -0.105 0.000 1.170 199 A CA 1.910 53.909 52.037 -0.063 0.000 0.656 199 A CB 0.104 19.079 19.000 -0.042 0.000 0.821 199 A HN 1.848 nan 8.150 nan 0.000 0.449 200 G N -1.307 107.386 108.800 -0.180 0.000 2.448 200 G HA2 0.451 4.402 3.960 -0.016 0.000 0.324 200 G HA3 0.451 4.402 3.960 -0.016 0.000 0.324 200 G C -0.493 174.322 174.900 -0.142 0.000 1.203 200 G CA -0.196 44.797 45.100 -0.178 0.000 0.954 200 G HN -0.008 nan 8.290 nan 0.000 0.480 201 D N -0.337 119.991 120.400 -0.119 0.000 2.123 201 D HA -0.064 4.566 4.640 -0.016 0.000 0.200 201 D C 0.932 177.237 176.300 0.009 0.000 0.976 201 D CA 1.213 55.190 54.000 -0.038 0.000 0.831 201 D CB 0.534 41.249 40.800 -0.142 0.000 0.974 201 D HN 0.194 nan 8.370 nan 0.000 0.469 202 V N -0.362 119.460 119.914 -0.153 0.000 2.789 202 V HA 0.671 4.781 4.120 -0.016 0.000 0.311 202 V C -1.693 174.084 176.094 -0.528 0.000 1.073 202 V CA -0.794 61.347 62.300 -0.264 0.000 0.921 202 V CB 1.901 33.560 31.823 -0.274 0.000 1.009 202 V HN 0.091 nan 8.190 nan 0.000 0.426 203 A N 6.040 128.560 122.820 -0.500 0.000 2.311 203 A HA 0.802 5.112 4.320 -0.016 0.000 0.306 203 A C -1.114 176.215 177.584 -0.425 0.000 1.189 203 A CA -0.387 51.383 52.037 -0.445 0.000 0.791 203 A CB 0.559 19.423 19.000 -0.226 0.000 1.172 203 A HN 0.734 nan 8.150 nan 0.000 0.481 204 F N 3.088 122.969 119.950 -0.114 0.000 2.404 204 F HA 0.447 4.965 4.527 -0.016 0.000 0.359 204 F C 0.830 176.632 175.800 0.004 0.000 1.134 204 F CA 0.056 58.040 58.000 -0.027 0.000 1.160 204 F CB 0.891 39.872 39.000 -0.031 0.000 1.186 204 F HN 0.536 nan 8.300 nan 0.000 0.526 205 V N -0.165 119.874 119.914 0.209 0.000 3.069 205 V HA 0.595 4.706 4.120 -0.016 0.000 0.312 205 V C -0.443 175.850 176.094 0.330 0.000 1.369 205 V CA -1.435 60.998 62.300 0.221 0.000 1.047 205 V CB 1.536 33.468 31.823 0.181 0.000 1.098 205 V HN 0.395 nan 8.190 nan 0.000 0.473 206 K N 0.388 121.033 120.400 0.410 0.000 2.102 206 K HA 0.342 4.652 4.320 -0.016 0.000 0.244 206 K C 1.513 178.166 176.600 0.089 0.000 1.021 206 K CA 0.156 56.597 56.287 0.258 0.000 0.913 206 K CB 0.365 32.797 32.500 -0.114 0.000 1.062 206 K HN 0.998 nan 8.250 nan 0.000 0.485 207 H N -0.186 118.872 119.070 -0.021 0.000 2.357 207 H HA -0.096 4.450 4.556 -0.017 0.000 0.301 207 H C 1.353 176.553 175.328 -0.213 0.000 1.082 207 H CA 1.955 57.873 56.048 -0.218 0.000 1.342 207 H CB -0.452 28.898 29.762 -0.687 0.000 1.389 207 H HN 0.509 nan 8.280 nan 0.000 0.511 208 S N 0.314 115.452 115.700 -0.936 0.000 2.607 208 S HA -0.024 4.436 4.470 -0.016 0.000 0.224 208 S C 1.663 176.079 174.600 -0.307 0.000 0.969 208 S CA 0.569 58.507 58.200 -0.435 0.000 0.927 208 S CB -0.573 62.267 63.200 -0.601 0.000 0.772 208 S HN 0.407 nan 8.310 nan 0.000 0.533 209 T N 2.758 117.101 114.554 -0.352 0.000 2.720 209 T HA 0.026 4.366 4.350 -0.016 0.000 0.268 209 T C 1.513 175.910 174.700 -0.506 0.000 1.037 209 T CA 1.466 63.375 62.100 -0.319 0.000 1.144 209 T CB -0.424 68.365 68.868 -0.133 0.000 0.864 209 T HN 0.506 nan 8.240 nan 0.000 0.444 210 I N 0.086 120.246 120.570 -0.683 0.000 2.546 210 I HA -0.084 4.077 4.170 -0.016 0.000 0.255 210 I C 1.163 176.908 176.117 -0.621 0.000 1.163 210 I CA 1.144 61.843 61.300 -1.002 0.000 1.457 210 I CB -0.075 37.405 38.000 -0.867 0.000 1.092 210 I HN 0.140 nan 8.210 nan 0.000 0.434 211 F N 1.229 121.018 119.950 -0.268 0.000 2.771 211 F HA -0.048 4.469 4.527 -0.017 0.000 0.299 211 F C 1.993 177.703 175.800 -0.151 0.000 1.177 211 F CA 0.787 58.694 58.000 -0.154 0.000 1.450 211 F CB -0.336 38.600 39.000 -0.107 0.000 1.114 211 F HN 0.186 nan 8.300 nan 0.000 0.587 212 E N -1.198 118.958 120.200 -0.074 0.000 2.473 212 E HA 0.091 4.431 4.350 -0.016 0.000 0.204 212 E C 1.146 177.709 176.600 -0.063 0.000 0.994 212 E CA 0.045 56.407 56.400 -0.063 0.000 0.945 212 E CB 0.123 29.762 29.700 -0.102 0.000 0.990 212 E HN 0.318 nan 8.360 nan 0.000 0.493 213 N N 0.414 119.028 118.700 -0.142 0.000 2.184 213 N HA 0.167 4.897 4.740 -0.016 0.000 0.206 213 N C -0.377 175.193 175.510 0.099 0.000 1.151 213 N CA 0.324 53.368 53.050 -0.010 0.000 0.878 213 N CB 1.454 39.958 38.487 0.027 0.000 1.014 213 N HN 0.049 nan 8.380 nan 0.000 0.512 214 L N 0.739 121.988 121.223 0.043 0.000 2.563 214 L HA 0.381 4.711 4.340 -0.016 0.000 0.259 214 L C 0.832 177.767 176.870 0.108 0.000 1.034 214 L CA -0.271 54.642 54.840 0.123 0.000 0.899 214 L CB 1.667 43.839 42.059 0.188 0.000 1.159 214 L HN -0.140 nan 8.230 nan 0.000 0.456 215 A N 2.225 125.102 122.820 0.096 0.000 2.019 215 A HA -0.052 4.258 4.320 -0.016 0.000 0.219 215 A C 0.823 178.463 177.584 0.092 0.000 1.164 215 A CA 1.098 53.187 52.037 0.087 0.000 0.644 215 A CB -0.294 18.745 19.000 0.065 0.000 0.805 215 A HN 0.751 nan 8.150 nan 0.000 0.449 216 N N -0.369 118.387 118.700 0.093 0.000 2.422 216 N HA 0.173 4.903 4.740 -0.016 0.000 0.266 216 N C 0.528 176.095 175.510 0.095 0.000 1.007 216 N CA -0.269 52.831 53.050 0.083 0.000 0.941 216 N CB 1.243 39.769 38.487 0.066 0.000 1.115 216 N HN 0.322 nan 8.380 nan 0.000 0.492 217 K N 2.745 123.201 120.400 0.093 0.000 2.127 217 K HA -0.254 4.056 4.320 -0.016 0.000 0.208 217 K C 1.806 178.448 176.600 0.070 0.000 1.047 217 K CA 1.564 57.910 56.287 0.099 0.000 0.927 217 K CB -0.011 32.539 32.500 0.084 0.000 0.716 217 K HN 0.656 nan 8.250 nan 0.000 0.450 218 A N 1.887 124.738 122.820 0.051 0.000 1.859 218 A HA -0.264 4.046 4.320 -0.016 0.000 0.217 218 A C 1.766 179.359 177.584 0.014 0.000 1.198 218 A CA 2.234 54.287 52.037 0.027 0.000 0.629 218 A CB -0.816 18.197 19.000 0.023 0.000 0.830 218 A HN 0.462 nan 8.150 nan 0.000 0.446 219 D N -0.720 119.701 120.400 0.034 0.000 2.117 219 D HA -0.141 4.489 4.640 -0.016 0.000 0.197 219 D C 2.184 178.493 176.300 0.016 0.000 0.987 219 D CA 1.230 55.245 54.000 0.024 0.000 0.829 219 D CB -0.399 40.456 40.800 0.091 0.000 0.961 219 D HN 0.460 nan 8.370 nan 0.000 0.460 220 R N 0.839 121.402 120.500 0.106 0.000 2.083 220 R HA -0.131 4.199 4.340 -0.016 0.000 0.237 220 R C 1.550 177.883 176.300 0.055 0.000 1.137 220 R CA 1.141 57.340 56.100 0.165 0.000 0.951 220 R CB -0.366 30.015 30.300 0.135 0.000 0.851 220 R HN 0.130 nan 8.270 nan 0.000 0.434 221 D N 0.503 120.912 120.400 0.015 0.000 2.397 221 D HA -0.172 4.458 4.640 -0.016 0.000 0.219 221 D C 1.550 177.796 176.300 -0.090 0.000 0.975 221 D CA 1.126 55.116 54.000 -0.016 0.000 0.940 221 D CB -0.084 40.710 40.800 -0.009 0.000 0.884 221 D HN 0.188 nan 8.370 nan 0.000 0.505 222 Q N -1.148 118.522 119.800 -0.216 0.000 2.392 222 Q HA 0.082 4.412 4.340 -0.016 0.000 0.203 222 Q C -0.598 175.104 176.000 -0.496 0.000 0.917 222 Q CA 0.195 55.770 55.803 -0.381 0.000 0.939 222 Q CB 0.257 28.676 28.738 -0.532 0.000 1.063 222 Q HN 0.315 nan 8.270 nan 0.000 0.516 223 Y N -0.114 120.192 120.300 0.009 0.000 2.409 223 Y HA 0.515 5.055 4.550 -0.016 0.000 0.339 223 Y C -0.003 175.888 175.900 -0.015 0.000 1.033 223 Y CA -1.040 57.063 58.100 0.006 0.000 1.094 223 Y CB 1.745 40.239 38.460 0.058 0.000 1.210 223 Y HN -0.121 nan 8.280 nan 0.000 0.456 224 E N 1.875 122.160 120.200 0.142 0.000 2.359 224 E HA 0.618 4.958 4.350 -0.016 0.000 0.266 224 E C -1.650 174.974 176.600 0.039 0.000 0.920 224 E CA -0.863 55.566 56.400 0.049 0.000 0.788 224 E CB 1.907 31.596 29.700 -0.019 0.000 1.279 224 E HN 0.497 nan 8.360 nan 0.000 0.438 225 L N 2.841 124.082 121.223 0.030 0.000 2.322 225 L HA 0.425 4.755 4.340 -0.016 0.000 0.281 225 L C -0.581 176.305 176.870 0.027 0.000 1.014 225 L CA -0.785 54.082 54.840 0.044 0.000 0.815 225 L CB 1.065 43.176 42.059 0.087 0.000 1.247 225 L HN 0.383 nan 8.230 nan 0.000 0.421 226 L N 2.538 123.782 121.223 0.035 0.000 2.367 226 L HA 0.260 4.590 4.340 -0.016 0.000 0.275 226 L C -0.277 176.633 176.870 0.068 0.000 1.129 226 L CA -0.255 54.610 54.840 0.041 0.000 0.839 226 L CB 0.846 42.958 42.059 0.088 0.000 1.133 226 L HN 0.686 nan 8.230 nan 0.000 0.453 227 c N 3.033 121.660 118.600 0.044 0.000 2.401 227 c HA 0.291 4.851 4.570 -0.016 0.000 0.356 227 c C 1.587 175.700 174.090 0.038 0.000 1.192 227 c CA -0.842 55.505 56.329 0.031 0.000 2.028 227 c CB 1.453 43.966 42.510 0.005 0.000 2.344 227 c HN 0.676 nan 8.230 nan 0.000 0.525 228 L N 2.046 123.280 121.223 0.019 0.000 2.275 228 L HA -0.030 4.301 4.340 -0.016 0.000 0.215 228 L C 1.810 178.699 176.870 0.032 0.000 1.119 228 L CA 1.768 56.627 54.840 0.032 0.000 0.790 228 L CB -0.966 41.106 42.059 0.021 0.000 0.919 228 L HN 0.835 nan 8.230 nan 0.000 0.443 229 D N -1.894 118.516 120.400 0.017 0.000 2.352 229 D HA -0.064 4.567 4.640 -0.016 0.000 0.236 229 D C -0.017 176.297 176.300 0.024 0.000 1.148 229 D CA -0.150 53.860 54.000 0.018 0.000 0.844 229 D CB -0.819 39.984 40.800 0.005 0.000 0.933 229 D HN 0.276 nan 8.370 nan 0.000 0.507 230 N N -0.070 118.650 118.700 0.034 0.000 2.756 230 N HA -0.157 4.573 4.740 -0.016 0.000 0.248 230 N C -0.702 174.822 175.510 0.023 0.000 1.062 230 N CA 1.293 54.367 53.050 0.041 0.000 0.696 230 N CB -1.941 36.573 38.487 0.045 0.000 0.946 230 N HN 0.669 nan 8.380 nan 0.000 0.548 231 T N -3.095 111.467 114.554 0.013 0.000 2.864 231 T HA 0.670 5.010 4.350 -0.016 0.000 0.299 231 T C 0.044 174.737 174.700 -0.011 0.000 1.166 231 T CA -1.017 61.082 62.100 -0.003 0.000 1.007 231 T CB 2.861 71.728 68.868 -0.002 0.000 1.219 231 T HN 0.167 nan 8.240 nan 0.000 0.506 232 R N 0.402 120.886 120.500 -0.026 0.000 2.730 232 R HA 0.876 5.206 4.340 -0.016 0.000 0.228 232 R C -0.629 175.662 176.300 -0.015 0.000 1.312 232 R CA -1.163 54.919 56.100 -0.031 0.000 1.093 232 R CB 0.946 31.207 30.300 -0.064 0.000 1.583 232 R HN 0.675 nan 8.270 nan 0.000 0.535 233 K N -0.200 120.196 120.400 -0.008 0.000 2.703 233 K HA 0.208 4.518 4.320 -0.016 0.000 0.285 233 K C -2.994 173.615 176.600 0.015 0.000 1.014 233 K CA -1.539 54.748 56.287 0.001 0.000 0.858 233 K CB 1.999 34.501 32.500 0.003 0.000 1.467 233 K HN 0.296 nan 8.250 nan 0.000 0.383 234 P HA -0.093 nan 4.420 nan 0.000 0.264 234 P C 1.077 178.412 177.300 0.058 0.000 1.193 234 P CA -0.185 62.935 63.100 0.033 0.000 0.763 234 P CB 0.543 32.259 31.700 0.026 0.000 0.810 235 V N 1.529 121.482 119.914 0.065 0.000 2.511 235 V HA -0.323 3.787 4.120 -0.016 0.000 0.257 235 V C 1.052 177.259 176.094 0.189 0.000 1.088 235 V CA 2.543 64.881 62.300 0.064 0.000 1.098 235 V CB -1.498 30.281 31.823 -0.073 0.000 0.674 235 V HN 0.518 nan 8.190 nan 0.000 0.470 236 D N -0.352 120.177 120.400 0.215 0.000 2.355 236 D HA -0.021 4.609 4.640 -0.016 0.000 0.218 236 D C 1.580 177.802 176.300 -0.129 0.000 1.004 236 D CA 0.720 54.878 54.000 0.263 0.000 0.880 236 D CB -0.426 40.526 40.800 0.253 0.000 0.911 236 D HN 0.642 nan 8.370 nan 0.000 0.528 237 E N -0.043 120.110 120.200 -0.077 0.000 2.349 237 E HA 0.016 4.356 4.350 -0.016 0.000 0.201 237 E C 0.330 176.851 176.600 -0.131 0.000 1.087 237 E CA -0.325 55.982 56.400 -0.154 0.000 1.128 237 E CB -0.051 29.613 29.700 -0.060 0.000 1.188 237 E HN 0.559 nan 8.360 nan 0.000 0.445 238 Y N -0.266 120.043 120.300 0.016 0.000 2.165 238 Y HA -0.136 4.404 4.550 -0.016 0.000 0.286 238 Y C 1.784 177.605 175.900 -0.132 0.000 1.155 238 Y CA 0.747 58.840 58.100 -0.012 0.000 1.164 238 Y CB -0.507 37.976 38.460 0.038 0.000 0.978 238 Y HN -0.147 nan 8.280 nan 0.000 0.513 239 K N 0.020 120.224 120.400 -0.326 0.000 2.218 239 K HA -0.159 4.151 4.320 -0.016 0.000 0.205 239 K C 0.374 176.988 176.600 0.023 0.000 1.046 239 K CA 1.620 57.683 56.287 -0.373 0.000 0.933 239 K CB -0.188 32.085 32.500 -0.377 0.000 0.728 239 K HN 0.461 nan 8.250 nan 0.000 0.454 240 D N -0.671 119.725 120.400 -0.007 0.000 2.643 240 D HA 0.079 4.709 4.640 -0.016 0.000 0.244 240 D C -0.928 175.367 176.300 -0.009 0.000 1.257 240 D CA 0.157 54.162 54.000 0.009 0.000 0.831 240 D CB 0.364 41.146 40.800 -0.030 0.000 1.043 240 D HN 0.060 nan 8.370 nan 0.000 0.488 241 c N 2.421 121.043 118.600 0.036 0.000 3.038 241 c HA 0.193 4.753 4.570 -0.016 0.000 0.379 241 c C -1.478 172.695 174.090 0.137 0.000 1.061 241 c CA -0.541 55.787 56.329 -0.002 0.000 1.314 241 c CB -0.605 41.923 42.510 0.030 0.000 1.655 241 c HN 0.530 nan 8.230 nan 0.000 0.489 242 H N 3.761 122.915 119.070 0.139 0.000 3.014 242 H HA 0.420 4.966 4.556 -0.016 0.000 0.337 242 H C -0.304 175.126 175.328 0.170 0.000 1.320 242 H CA -0.815 55.349 56.048 0.192 0.000 1.128 242 H CB 0.855 30.792 29.762 0.291 0.000 1.862 242 H HN 0.395 nan 8.280 nan 0.000 0.536 243 L N -0.016 121.401 121.223 0.324 0.000 2.270 243 L HA 0.376 4.706 4.340 -0.016 0.000 0.210 243 L C 0.879 177.897 176.870 0.246 0.000 1.104 243 L CA 1.141 56.111 54.840 0.217 0.000 0.804 243 L CB -0.084 42.099 42.059 0.206 0.000 0.937 243 L HN 0.747 nan 8.230 nan 0.000 0.450 244 A N -0.180 122.864 122.820 0.373 0.000 2.599 244 A HA 0.456 4.766 4.320 -0.016 0.000 0.294 244 A C -1.323 176.292 177.584 0.052 0.000 1.055 244 A CA -0.441 51.766 52.037 0.282 0.000 0.683 244 A CB 1.398 20.529 19.000 0.219 0.000 1.278 244 A HN 0.071 nan 8.150 nan 0.000 0.412 245 Q N 1.348 121.041 119.800 -0.178 0.000 2.348 245 Q HA 0.622 4.952 4.340 -0.016 0.000 0.265 245 Q C -1.669 173.950 176.000 -0.636 0.000 0.998 245 Q CA -0.470 54.932 55.803 -0.668 0.000 0.831 245 Q CB 1.427 29.713 28.738 -0.754 0.000 1.251 245 Q HN 0.627 nan 8.270 nan 0.000 0.456 246 V N 6.384 125.822 119.914 -0.793 0.000 2.435 246 V HA 0.446 4.556 4.120 -0.016 0.000 0.290 246 V C -2.273 173.580 176.094 -0.401 0.000 1.030 246 V CA -2.121 59.700 62.300 -0.798 0.000 0.881 246 V CB 1.497 32.618 31.823 -1.171 0.000 0.983 246 V HN 0.809 nan 8.190 nan 0.000 0.445 247 P HA 0.161 nan 4.420 nan 0.000 0.276 247 P C 0.743 178.027 177.300 -0.026 0.000 1.230 247 P CA 0.231 63.267 63.100 -0.106 0.000 0.776 247 P CB 1.123 32.809 31.700 -0.024 0.000 0.888 248 S N 2.503 118.237 115.700 0.056 0.000 2.335 248 S HA -0.106 4.354 4.470 -0.016 0.000 0.216 248 S C 0.311 175.101 174.600 0.316 0.000 1.032 248 S CA 1.054 59.385 58.200 0.220 0.000 1.000 248 S CB -0.386 62.955 63.200 0.236 0.000 0.928 248 S HN 0.554 nan 8.310 nan 0.000 0.434 249 H N -0.149 119.059 119.070 0.231 0.000 2.966 249 H HA 0.389 4.936 4.556 -0.015 0.000 0.347 249 H C -1.514 173.954 175.328 0.234 0.000 1.048 249 H CA -0.520 55.666 56.048 0.229 0.000 1.295 249 H CB 1.622 31.570 29.762 0.311 0.000 1.744 249 H HN 0.294 nan 8.280 nan 0.000 0.513 250 T N 3.666 118.218 114.554 -0.003 0.000 2.893 250 T HA 0.280 4.621 4.350 -0.016 0.000 0.291 250 T C -0.461 174.200 174.700 -0.064 0.000 1.028 250 T CA -0.660 61.458 62.100 0.028 0.000 0.995 250 T CB 2.147 71.064 68.868 0.082 0.000 1.051 250 T HN 0.207 nan 8.240 nan 0.000 0.470 251 V N 3.455 123.357 119.914 -0.020 0.000 2.347 251 V HA 0.480 4.591 4.120 -0.016 0.000 0.280 251 V C 0.265 176.291 176.094 -0.113 0.000 1.021 251 V CA -0.652 61.623 62.300 -0.041 0.000 0.847 251 V CB 1.065 32.934 31.823 0.076 0.000 0.990 251 V HN 0.797 nan 8.190 nan 0.000 0.444 252 V N 2.862 122.688 119.914 -0.147 0.000 2.834 252 V HA 1.067 5.178 4.120 -0.016 0.000 0.313 252 V C 0.148 176.151 176.094 -0.152 0.000 1.060 252 V CA -0.317 61.899 62.300 -0.140 0.000 0.989 252 V CB 1.455 33.213 31.823 -0.109 0.000 1.041 252 V HN 1.006 nan 8.190 nan 0.000 0.459 253 A N 2.612 125.360 122.820 -0.119 0.000 2.525 253 A HA 0.793 5.103 4.320 -0.016 0.000 0.291 253 A C -0.225 177.313 177.584 -0.076 0.000 1.268 253 A CA -1.252 50.722 52.037 -0.104 0.000 0.712 253 A CB 1.162 20.113 19.000 -0.082 0.000 1.320 253 A HN 0.867 nan 8.150 nan 0.000 0.456 254 R N -0.034 120.429 120.500 -0.061 0.000 2.679 254 R HA 0.369 4.699 4.340 -0.016 0.000 0.269 254 R C 0.722 176.998 176.300 -0.039 0.000 1.076 254 R CA 0.262 56.335 56.100 -0.046 0.000 1.160 254 R CB 0.585 30.862 30.300 -0.038 0.000 1.054 254 R HN 0.686 nan 8.270 nan 0.000 0.507 255 S N 0.972 116.654 115.700 -0.029 0.000 2.406 255 S HA 0.063 4.523 4.470 -0.016 0.000 0.224 255 S C 0.682 175.269 174.600 -0.023 0.000 1.030 255 S CA 0.901 59.087 58.200 -0.025 0.000 0.958 255 S CB 0.290 63.484 63.200 -0.010 0.000 0.811 255 S HN 0.421 nan 8.310 nan 0.000 0.489 256 M N 1.135 120.723 119.600 -0.020 0.000 2.364 256 M HA 0.557 5.027 4.480 -0.016 0.000 0.334 256 M C 0.924 177.214 176.300 -0.016 0.000 1.107 256 M CA -0.178 55.112 55.300 -0.016 0.000 0.988 256 M CB 0.212 32.804 32.600 -0.014 0.000 1.673 256 M HN 0.402 nan 8.290 nan 0.000 0.441 257 G N 1.977 110.770 108.800 -0.012 0.000 2.525 257 G HA2 0.056 4.007 3.960 -0.016 0.000 0.248 257 G HA3 0.056 4.007 3.960 -0.016 0.000 0.248 257 G C 0.484 175.376 174.900 -0.013 0.000 1.238 257 G CA 0.417 45.511 45.100 -0.009 0.000 0.926 257 G HN 1.700 nan 8.290 nan 0.000 0.574 258 G N -1.392 107.399 108.800 -0.015 0.000 2.258 258 G HA2 -0.087 3.863 3.960 -0.016 0.000 0.233 258 G HA3 -0.087 3.863 3.960 -0.016 0.000 0.233 258 G C 0.671 175.566 174.900 -0.008 0.000 1.006 258 G CA 1.183 46.270 45.100 -0.021 0.000 0.620 258 G HN 2.096 nan 8.290 nan 0.000 0.511 259 K N 0.213 120.618 120.400 0.008 0.000 3.016 259 K HA -0.265 4.045 4.320 -0.016 0.000 0.262 259 K C 1.734 178.362 176.600 0.046 0.000 1.043 259 K CA 1.343 57.648 56.287 0.030 0.000 0.761 259 K CB -1.247 31.275 32.500 0.036 0.000 1.230 259 K HN 0.899 nan 8.250 nan 0.000 0.485 260 E N 0.847 121.065 120.200 0.030 0.000 2.065 260 E HA -0.283 4.057 4.350 -0.016 0.000 0.201 260 E C 1.013 177.677 176.600 0.106 0.000 1.016 260 E CA 1.822 58.246 56.400 0.040 0.000 0.818 260 E CB -0.167 29.530 29.700 -0.004 0.000 0.749 260 E HN 0.351 nan 8.360 nan 0.000 0.453 261 D N 1.170 121.631 120.400 0.102 0.000 2.104 261 D HA -0.143 4.487 4.640 -0.016 0.000 0.194 261 D C 2.142 178.553 176.300 0.185 0.000 0.994 261 D CA 1.082 55.179 54.000 0.162 0.000 0.830 261 D CB -0.445 40.425 40.800 0.117 0.000 0.959 261 D HN 0.183 nan 8.370 nan 0.000 0.452 262 L N 1.171 122.468 121.223 0.124 0.000 2.042 262 L HA -0.146 4.185 4.340 -0.016 0.000 0.210 262 L C 2.109 179.061 176.870 0.137 0.000 1.076 262 L CA 1.410 56.315 54.840 0.107 0.000 0.749 262 L CB -0.861 41.246 42.059 0.080 0.000 0.893 262 L HN 0.030 nan 8.230 nan 0.000 0.432 263 I N -1.455 119.215 120.570 0.167 0.000 2.208 263 I HA -0.359 3.801 4.170 -0.016 0.000 0.245 263 I C 2.478 178.752 176.117 0.260 0.000 1.097 263 I CA 1.943 63.375 61.300 0.220 0.000 1.363 263 I CB -0.571 37.546 38.000 0.195 0.000 1.051 263 I HN 0.589 nan 8.210 nan 0.000 0.413 264 W N 2.062 123.404 121.300 0.070 0.000 2.363 264 W HA -0.212 4.437 4.660 -0.019 0.000 0.296 264 W C 2.202 178.779 176.519 0.096 0.000 1.212 264 W CA 1.253 58.640 57.345 0.070 0.000 1.260 264 W CB -0.041 29.453 29.460 0.057 0.000 1.131 264 W HN 0.188 nan 8.180 nan 0.000 0.530 265 E N 0.645 120.804 120.200 -0.068 0.000 2.204 265 E HA -0.232 4.108 4.350 -0.016 0.000 0.194 265 E C 2.088 178.595 176.600 -0.155 0.000 0.989 265 E CA 1.135 57.424 56.400 -0.186 0.000 0.824 265 E CB -0.161 29.522 29.700 -0.029 0.000 0.756 265 E HN 0.275 nan 8.360 nan 0.000 0.477 266 L N 0.323 121.522 121.223 -0.041 0.000 2.013 266 L HA -0.126 4.204 4.340 -0.016 0.000 0.204 266 L C 2.028 178.919 176.870 0.034 0.000 1.081 266 L CA 1.323 56.174 54.840 0.018 0.000 0.751 266 L CB -0.724 41.416 42.059 0.135 0.000 0.901 266 L HN 0.077 nan 8.230 nan 0.000 0.440 267 L N 0.663 121.931 121.223 0.076 0.000 2.187 267 L HA -0.180 4.150 4.340 -0.016 0.000 0.213 267 L C 2.372 179.307 176.870 0.107 0.000 1.100 267 L CA 1.634 56.553 54.840 0.132 0.000 0.765 267 L CB -1.886 40.062 42.059 -0.185 0.000 0.904 267 L HN 0.512 nan 8.230 nan 0.000 0.437 268 N N -0.596 117.891 118.700 -0.355 0.000 2.106 268 N HA -0.184 4.547 4.740 -0.016 0.000 0.188 268 N C 1.819 177.225 175.510 -0.173 0.000 1.029 268 N CA 1.349 54.065 53.050 -0.556 0.000 0.848 268 N CB 0.038 37.745 38.487 -1.301 0.000 1.007 268 N HN 0.391 nan 8.380 nan 0.000 0.423 269 Q N -0.227 119.482 119.800 -0.152 0.000 2.046 269 Q HA -0.046 4.285 4.340 -0.016 0.000 0.200 269 Q C 2.142 178.160 176.000 0.029 0.000 0.975 269 Q CA 1.377 57.144 55.803 -0.060 0.000 0.836 269 Q CB -0.366 28.296 28.738 -0.127 0.000 0.896 269 Q HN 0.493 nan 8.270 nan 0.000 0.428 270 A N 2.375 125.256 122.820 0.102 0.000 1.884 270 A HA -0.313 3.997 4.320 -0.016 0.000 0.219 270 A C 2.134 179.881 177.584 0.271 0.000 1.197 270 A CA 2.235 54.453 52.037 0.302 0.000 0.637 270 A CB -0.962 18.347 19.000 0.514 0.000 0.827 270 A HN 0.584 nan 8.150 nan 0.000 0.450 271 Q N -1.244 118.652 119.800 0.161 0.000 2.364 271 Q HA -0.192 4.138 4.340 -0.016 0.000 0.209 271 Q C 1.647 177.631 176.000 -0.026 0.000 0.977 271 Q CA 1.691 57.475 55.803 -0.032 0.000 0.885 271 Q CB -0.207 28.524 28.738 -0.011 0.000 0.941 271 Q HN 0.639 nan 8.270 nan 0.000 0.464 272 E N 0.879 121.106 120.200 0.046 0.000 2.033 272 E HA -0.147 4.194 4.350 -0.016 0.000 0.189 272 E C 1.460 178.024 176.600 -0.060 0.000 0.979 272 E CA 1.498 57.915 56.400 0.028 0.000 0.802 272 E CB -0.114 29.647 29.700 0.103 0.000 0.763 272 E HN 0.551 nan 8.360 nan 0.000 0.449 273 H N -1.598 117.287 119.070 -0.308 0.000 2.462 273 H HA 0.110 4.657 4.556 -0.015 0.000 0.292 273 H C -0.144 174.521 175.328 -1.105 0.000 1.049 273 H CA 1.040 56.651 56.048 -0.728 0.000 1.334 273 H CB 0.061 29.268 29.762 -0.925 0.000 1.404 273 H HN 0.074 nan 8.280 nan 0.000 0.544 274 F N -0.986 118.985 119.950 0.035 0.000 2.794 274 F HA 0.384 4.901 4.527 -0.015 0.000 0.353 274 F C 1.198 176.793 175.800 -0.342 0.000 1.371 274 F CA -0.515 57.419 58.000 -0.111 0.000 1.173 274 F CB 1.001 39.995 39.000 -0.009 0.000 1.693 274 F HN 0.014 nan 8.300 nan 0.000 0.606 275 G N 0.456 109.122 108.800 -0.224 0.000 2.447 275 G HA2 0.034 3.984 3.960 -0.016 0.000 0.211 275 G HA3 0.034 3.984 3.960 -0.016 0.000 0.211 275 G C 1.391 176.043 174.900 -0.414 0.000 1.184 275 G CA 0.650 45.546 45.100 -0.339 0.000 0.813 275 G HN 0.258 nan 8.290 nan 0.000 0.540 276 K N -1.710 118.538 120.400 -0.254 0.000 2.195 276 K HA 0.056 4.366 4.320 -0.016 0.000 0.153 276 K C 0.035 176.552 176.600 -0.140 0.000 1.989 276 K CA 0.736 56.899 56.287 -0.208 0.000 1.067 276 K CB 0.457 32.862 32.500 -0.158 0.000 1.964 276 K HN 0.217 nan 8.250 nan 0.000 0.482 277 D N -0.810 119.520 120.400 -0.117 0.000 2.042 277 D HA 0.105 4.735 4.640 -0.016 0.000 0.351 277 D C 0.951 177.197 176.300 -0.089 0.000 1.053 277 D CA -0.136 53.814 54.000 -0.082 0.000 0.903 277 D CB 0.424 41.191 40.800 -0.056 0.000 1.749 277 D HN -0.168 nan 8.370 nan 0.000 0.537 278 K N 0.593 120.926 120.400 -0.112 0.000 2.351 278 K HA -0.156 4.154 4.320 -0.016 0.000 0.204 278 K C 0.291 176.807 176.600 -0.141 0.000 1.041 278 K CA 1.278 57.480 56.287 -0.141 0.000 0.935 278 K CB -0.268 32.123 32.500 -0.181 0.000 0.734 278 K HN 0.227 nan 8.250 nan 0.000 0.486 279 S N -1.181 114.469 115.700 -0.083 0.000 2.606 279 S HA 0.207 4.667 4.470 -0.016 0.000 0.290 279 S C -0.751 173.858 174.600 0.013 0.000 1.103 279 S CA -0.862 57.320 58.200 -0.031 0.000 0.870 279 S CB 0.946 64.141 63.200 -0.008 0.000 1.077 279 S HN 0.189 nan 8.310 nan 0.000 0.448 280 K N 2.320 122.727 120.400 0.012 0.000 2.437 280 K HA 0.268 4.578 4.320 -0.016 0.000 0.205 280 K C 0.869 177.500 176.600 0.051 0.000 1.026 280 K CA -0.152 56.146 56.287 0.018 0.000 1.153 280 K CB 0.561 33.062 32.500 0.003 0.000 0.863 280 K HN 0.524 nan 8.250 nan 0.000 0.502 281 E N 1.136 121.386 120.200 0.083 0.000 2.042 281 E HA -0.008 4.332 4.350 -0.016 0.000 0.189 281 E C -0.625 176.074 176.600 0.165 0.000 0.974 281 E CA 0.673 57.118 56.400 0.075 0.000 0.806 281 E CB 0.249 29.970 29.700 0.034 0.000 0.769 281 E HN 0.216 nan 8.360 nan 0.000 0.451 282 F N 1.314 121.301 119.950 0.062 0.000 2.671 282 F HA 0.409 4.925 4.527 -0.018 0.000 0.332 282 F C -1.745 174.095 175.800 0.067 0.000 1.189 282 F CA -0.901 57.122 58.000 0.038 0.000 0.988 282 F CB 1.437 40.360 39.000 -0.128 0.000 1.258 282 F HN -0.201 nan 8.300 nan 0.000 0.471 283 Q N 5.618 125.070 119.800 -0.580 0.000 2.296 283 Q HA 0.327 4.657 4.340 -0.016 0.000 0.257 283 Q C 0.641 176.072 176.000 -0.949 0.000 0.942 283 Q CA -0.360 55.106 55.803 -0.561 0.000 0.939 283 Q CB 1.626 30.184 28.738 -0.299 0.000 1.198 283 Q HN 0.841 nan 8.270 nan 0.000 0.429 284 L N 2.273 123.004 121.223 -0.821 0.000 2.109 284 L HA 0.061 4.391 4.340 -0.016 0.000 0.207 284 L C 0.143 176.823 176.870 -0.317 0.000 1.086 284 L CA 1.490 55.903 54.840 -0.711 0.000 0.760 284 L CB 0.149 41.728 42.059 -0.801 0.000 0.910 284 L HN 0.619 nan 8.230 nan 0.000 0.437 285 F N 0.029 119.816 119.950 -0.273 0.000 2.987 285 F HA 0.493 5.010 4.527 -0.018 0.000 0.302 285 F C 0.548 176.267 175.800 -0.136 0.000 1.221 285 F CA -0.540 57.349 58.000 -0.186 0.000 1.307 285 F CB -1.221 37.628 39.000 -0.252 0.000 1.108 285 F HN 0.108 nan 8.300 nan 0.000 0.521 286 S N -1.646 114.062 115.700 0.013 0.000 2.688 286 S HA 0.689 5.149 4.470 -0.016 0.000 0.269 286 S C -0.989 173.586 174.600 -0.042 0.000 1.060 286 S CA -0.734 57.460 58.200 -0.010 0.000 0.844 286 S CB 1.782 64.961 63.200 -0.034 0.000 1.095 286 S HN 0.058 nan 8.310 nan 0.000 0.466 287 S N 0.451 116.153 115.700 0.002 0.000 2.567 287 S HA 0.716 5.176 4.470 -0.016 0.000 0.270 287 S C -2.413 172.230 174.600 0.073 0.000 1.152 287 S CA -0.748 57.478 58.200 0.045 0.000 0.835 287 S CB 1.794 65.036 63.200 0.070 0.000 1.115 287 S HN 0.709 nan 8.310 nan 0.000 0.459 288 P HA 0.044 nan 4.420 nan 0.000 0.221 288 P C 0.600 177.919 177.300 0.031 0.000 1.155 288 P CA 1.095 64.249 63.100 0.090 0.000 0.812 288 P CB -0.053 31.721 31.700 0.124 0.000 0.801 289 H N -0.260 118.787 119.070 -0.039 0.000 2.524 289 H HA 0.288 4.835 4.556 -0.015 0.000 0.282 289 H C 1.496 176.620 175.328 -0.341 0.000 1.016 289 H CA 1.194 57.160 56.048 -0.137 0.000 1.270 289 H CB -0.252 29.517 29.762 0.012 0.000 1.394 289 H HN 0.291 nan 8.280 nan 0.000 0.568 290 G N -1.716 107.043 108.800 -0.069 0.000 2.348 290 G HA2 0.271 4.221 3.960 -0.016 0.000 0.296 290 G HA3 0.271 4.221 3.960 -0.016 0.000 0.296 290 G C -1.480 173.405 174.900 -0.024 0.000 1.258 290 G CA -0.880 44.157 45.100 -0.105 0.000 0.868 290 G HN -0.052 nan 8.290 nan 0.000 0.488 291 K N 0.705 121.099 120.400 -0.010 0.000 2.375 291 K HA 0.464 4.774 4.320 -0.016 0.000 0.249 291 K C -0.816 175.805 176.600 0.035 0.000 0.942 291 K CA -0.349 55.947 56.287 0.014 0.000 0.806 291 K CB 1.633 34.138 32.500 0.009 0.000 1.227 291 K HN 0.622 nan 8.250 nan 0.000 0.430 292 D N 1.362 121.788 120.400 0.045 0.000 2.751 292 D HA -0.222 4.408 4.640 -0.016 0.000 0.233 292 D C -0.155 176.198 176.300 0.089 0.000 1.149 292 D CA 0.785 54.819 54.000 0.056 0.000 0.682 292 D CB -1.330 39.484 40.800 0.024 0.000 1.068 292 D HN 0.352 nan 8.370 nan 0.000 0.429 293 L N -0.043 121.233 121.223 0.088 0.000 2.305 293 L HA 0.204 4.535 4.340 -0.016 0.000 0.281 293 L C 1.570 178.475 176.870 0.060 0.000 1.085 293 L CA -0.772 54.117 54.840 0.083 0.000 0.813 293 L CB 1.029 43.133 42.059 0.074 0.000 1.157 293 L HN -0.039 nan 8.230 nan 0.000 0.436 294 L N 2.615 123.835 121.223 -0.005 0.000 3.417 294 L HA -0.329 4.001 4.340 -0.016 0.000 0.368 294 L C -0.417 176.075 176.870 -0.630 0.000 0.810 294 L CA 1.972 56.635 54.840 -0.295 0.000 3.108 294 L CB -1.234 40.599 42.059 -0.377 0.000 0.687 294 L HN 0.541 nan 8.230 nan 0.000 0.756 295 F N -1.185 118.900 119.950 0.226 0.000 2.641 295 F HA 0.462 4.982 4.527 -0.012 0.000 0.308 295 F C 0.534 176.373 175.800 0.065 0.000 1.105 295 F CA -1.290 56.861 58.000 0.251 0.000 0.964 295 F CB 1.155 40.273 39.000 0.198 0.000 1.294 295 F HN -0.295 nan 8.300 nan 0.000 0.442 296 K N 1.112 121.569 120.400 0.095 0.000 2.518 296 K HA -0.016 4.294 4.320 -0.016 0.000 0.276 296 K C -0.061 176.565 176.600 0.044 0.000 0.974 296 K CA 0.149 56.423 56.287 -0.022 0.000 0.986 296 K CB 0.516 32.972 32.500 -0.072 0.000 0.901 296 K HN 0.564 nan 8.250 nan 0.000 0.497 297 D N 0.448 120.873 120.400 0.043 0.000 2.149 297 D HA -0.119 4.511 4.640 -0.016 0.000 0.201 297 D C 1.731 178.050 176.300 0.032 0.000 0.972 297 D CA 1.346 55.378 54.000 0.053 0.000 0.835 297 D CB -0.137 40.685 40.800 0.036 0.000 0.966 297 D HN 0.558 nan 8.370 nan 0.000 0.476 298 S N 0.080 115.818 115.700 0.062 0.000 2.537 298 S HA 0.063 4.523 4.470 -0.016 0.000 0.240 298 S C 1.125 175.846 174.600 0.202 0.000 0.981 298 S CA 0.246 58.530 58.200 0.141 0.000 0.948 298 S CB -0.443 62.847 63.200 0.151 0.000 0.759 298 S HN 0.248 nan 8.310 nan 0.000 0.531 299 A N 1.079 123.843 122.820 -0.094 0.000 2.466 299 A HA 0.288 4.599 4.320 -0.016 0.000 0.238 299 A C 0.952 178.153 177.584 -0.638 0.000 1.074 299 A CA 0.127 51.731 52.037 -0.723 0.000 0.774 299 A CB 0.028 18.171 19.000 -1.428 0.000 1.015 299 A HN 0.633 nan 8.150 nan 0.000 0.498 300 H N 0.271 118.822 119.070 -0.864 0.000 3.205 300 H HA 0.316 4.862 4.556 -0.017 0.000 0.252 300 H C 0.898 175.830 175.328 -0.660 0.000 1.015 300 H CA 0.781 56.536 56.048 -0.489 0.000 1.192 300 H CB 1.248 30.809 29.762 -0.336 0.000 1.474 300 H HN 0.934 nan 8.280 nan 0.000 0.484 301 G N 0.059 108.028 108.800 -1.384 0.000 2.340 301 G HA2 0.340 4.290 3.960 -0.016 0.000 0.299 301 G HA3 0.340 4.290 3.960 -0.016 0.000 0.299 301 G C -2.056 172.230 174.900 -1.023 0.000 1.291 301 G CA -0.693 43.700 45.100 -1.178 0.000 0.841 301 G HN -0.034 nan 8.290 nan 0.000 0.500 302 F N -0.613 119.438 119.950 0.168 0.000 2.556 302 F HA 0.880 5.399 4.527 -0.013 0.000 0.327 302 F C 0.239 176.501 175.800 0.770 0.000 1.059 302 F CA -1.229 57.043 58.000 0.454 0.000 0.953 302 F CB 2.169 41.435 39.000 0.442 0.000 1.227 302 F HN 0.287 nan 8.300 nan 0.000 0.478 303 L N 1.545 123.236 121.223 0.780 0.000 2.455 303 L HA 0.392 4.722 4.340 -0.016 0.000 0.264 303 L C -0.551 176.274 176.870 -0.075 0.000 0.968 303 L CA -0.930 54.138 54.840 0.380 0.000 0.827 303 L CB 2.499 44.774 42.059 0.360 0.000 1.317 303 L HN 0.524 nan 8.230 nan 0.000 0.407 304 K N 1.982 121.892 120.400 -0.815 0.000 2.298 304 K HA 0.424 4.734 4.320 -0.016 0.000 0.280 304 K C -0.906 175.392 176.600 -0.504 0.000 1.032 304 K CA -0.458 55.198 56.287 -1.051 0.000 0.958 304 K CB 1.199 32.674 32.500 -1.709 0.000 0.978 304 K HN 0.357 nan 8.250 nan 0.000 0.472 305 V N 6.757 126.371 119.914 -0.500 0.000 2.432 305 V HA 0.199 4.309 4.120 -0.016 0.000 0.275 305 V C -2.109 173.703 176.094 -0.470 0.000 1.043 305 V CA -2.030 59.883 62.300 -0.645 0.000 0.925 305 V CB 0.880 32.320 31.823 -0.639 0.000 0.985 305 V HN 0.853 nan 8.190 nan 0.000 0.466 306 P HA 0.035 nan 4.420 nan 0.000 0.260 306 P C -1.649 175.531 177.300 -0.200 0.000 1.172 306 P CA -0.757 62.204 63.100 -0.233 0.000 0.760 306 P CB 0.147 31.754 31.700 -0.155 0.000 0.773 307 P HA -0.181 nan 4.420 nan 0.000 0.219 307 P C 1.275 178.522 177.300 -0.088 0.000 1.146 307 P CA 1.293 64.327 63.100 -0.111 0.000 0.808 307 P CB 0.211 31.866 31.700 -0.075 0.000 0.779 308 R N -0.725 119.733 120.500 -0.070 0.000 2.357 308 R HA 0.091 4.421 4.340 -0.016 0.000 0.202 308 R C 1.071 177.337 176.300 -0.057 0.000 1.047 308 R CA 0.097 56.167 56.100 -0.050 0.000 1.034 308 R CB -0.613 29.668 30.300 -0.032 0.000 0.875 308 R HN 0.305 nan 8.270 nan 0.000 0.473 309 M N 1.622 121.173 119.600 -0.083 0.000 2.216 309 M HA 0.030 4.500 4.480 -0.016 0.000 0.356 309 M C -0.818 175.428 176.300 -0.090 0.000 1.205 309 M CA -0.249 55.006 55.300 -0.075 0.000 1.122 309 M CB 1.112 33.657 32.600 -0.091 0.000 1.571 309 M HN -0.029 nan 8.290 nan 0.000 0.464 310 D N 3.119 123.480 120.400 -0.065 0.000 2.423 310 D HA 0.586 5.216 4.640 -0.016 0.000 0.235 310 D C 0.553 176.794 176.300 -0.097 0.000 1.011 310 D CA -0.493 53.453 54.000 -0.090 0.000 0.963 310 D CB 1.056 41.801 40.800 -0.091 0.000 1.349 310 D HN 0.575 nan 8.370 nan 0.000 0.508 311 A N 1.285 124.009 122.820 -0.161 0.000 1.896 311 A HA -0.336 3.974 4.320 -0.016 0.000 0.220 311 A C 1.805 179.304 177.584 -0.142 0.000 1.206 311 A CA 2.183 54.132 52.037 -0.147 0.000 0.647 311 A CB -0.948 17.902 19.000 -0.251 0.000 0.828 311 A HN 0.671 nan 8.150 nan 0.000 0.455 312 K N -1.335 118.853 120.400 -0.354 0.000 2.103 312 K HA -0.112 4.198 4.320 -0.016 0.000 0.207 312 K C 2.160 178.744 176.600 -0.026 0.000 1.048 312 K CA 1.683 57.867 56.287 -0.173 0.000 0.930 312 K CB -0.250 32.129 32.500 -0.202 0.000 0.716 312 K HN 0.621 nan 8.250 nan 0.000 0.444 313 M N -0.564 119.023 119.600 -0.021 0.000 2.123 313 M HA -0.174 4.296 4.480 -0.016 0.000 0.263 313 M C 1.963 178.307 176.300 0.074 0.000 1.069 313 M CA 1.496 56.810 55.300 0.023 0.000 1.133 313 M CB -0.108 32.501 32.600 0.015 0.000 1.356 313 M HN 0.100 nan 8.290 nan 0.000 0.415 314 Y N 1.162 121.443 120.300 -0.032 0.000 2.070 314 Y HA -0.263 4.278 4.550 -0.015 0.000 0.280 314 Y C 1.976 177.897 175.900 0.034 0.000 1.148 314 Y CA 2.038 60.154 58.100 0.027 0.000 1.125 314 Y CB -0.637 37.835 38.460 0.020 0.000 0.975 314 Y HN 0.171 nan 8.280 nan 0.000 0.492 315 L N -0.669 120.614 121.223 0.101 0.000 2.042 315 L HA -0.022 4.308 4.340 -0.016 0.000 0.210 315 L C 1.200 178.047 176.870 -0.039 0.000 1.076 315 L CA 1.073 55.916 54.840 0.006 0.000 0.749 315 L CB -1.121 41.068 42.059 0.216 0.000 0.893 315 L HN 0.481 nan 8.230 nan 0.000 0.432 316 G N -3.006 105.806 108.800 0.020 0.000 2.675 316 G HA2 -0.281 3.670 3.960 -0.016 0.000 0.686 316 G HA3 -0.281 3.670 3.960 -0.016 0.000 0.686 316 G C -0.255 174.718 174.900 0.123 0.000 1.215 316 G CA -0.131 44.990 45.100 0.034 0.000 0.777 316 G HN 0.023 nan 8.290 nan 0.000 0.638 317 Y N 1.224 121.523 120.300 -0.001 0.000 1.993 317 Y HA -0.198 4.342 4.550 -0.017 0.000 0.267 317 Y C 2.769 178.671 175.900 0.002 0.000 1.155 317 Y CA 3.174 61.271 58.100 -0.005 0.000 1.105 317 Y CB -0.435 38.014 38.460 -0.018 0.000 0.960 317 Y HN 0.796 nan 8.280 nan 0.000 0.486 318 E N -0.668 119.529 120.200 -0.006 0.000 2.065 318 E HA -0.296 4.044 4.350 -0.016 0.000 0.201 318 E C 2.043 178.568 176.600 -0.126 0.000 1.016 318 E CA 2.013 58.344 56.400 -0.116 0.000 0.818 318 E CB -1.062 28.679 29.700 0.068 0.000 0.749 318 E HN 0.674 nan 8.360 nan 0.000 0.453 319 Y N 0.942 121.164 120.300 -0.131 0.000 2.053 319 Y HA -0.281 4.258 4.550 -0.018 0.000 0.277 319 Y C 2.236 178.004 175.900 -0.220 0.000 1.159 319 Y CA 1.561 59.569 58.100 -0.154 0.000 1.125 319 Y CB -0.563 37.818 38.460 -0.132 0.000 0.969 319 Y HN -0.102 nan 8.280 nan 0.000 0.492 320 V N -0.382 119.434 119.914 -0.164 0.000 2.392 320 V HA -0.374 3.737 4.120 -0.016 0.000 0.249 320 V C 2.226 178.088 176.094 -0.386 0.000 1.059 320 V CA 2.403 64.538 62.300 -0.276 0.000 1.051 320 V CB -1.253 30.544 31.823 -0.045 0.000 0.658 320 V HN 0.525 nan 8.190 nan 0.000 0.455 321 T N 0.364 114.674 114.554 -0.407 0.000 2.708 321 T HA -0.152 4.188 4.350 -0.016 0.000 0.266 321 T C 2.108 176.579 174.700 -0.381 0.000 1.037 321 T CA 1.624 63.473 62.100 -0.418 0.000 1.146 321 T CB -0.471 68.073 68.868 -0.539 0.000 0.865 321 T HN 0.587 nan 8.240 nan 0.000 0.435 322 A N 1.983 124.563 122.820 -0.400 0.000 1.851 322 A HA -0.083 4.227 4.320 -0.016 0.000 0.216 322 A C 2.226 179.536 177.584 -0.456 0.000 1.195 322 A CA 1.386 53.194 52.037 -0.383 0.000 0.622 322 A CB -0.783 18.001 19.000 -0.360 0.000 0.831 322 A HN 0.383 nan 8.150 nan 0.000 0.444 323 I N -0.320 119.866 120.570 -0.640 0.000 2.286 323 I HA -0.189 3.971 4.170 -0.016 0.000 0.248 323 I C 2.436 178.240 176.117 -0.522 0.000 1.115 323 I CA 1.745 62.652 61.300 -0.655 0.000 1.392 323 I CB -1.459 35.941 38.000 -0.999 0.000 1.065 323 I HN 0.381 nan 8.210 nan 0.000 0.418 324 R N 1.801 122.014 120.500 -0.479 0.000 2.080 324 R HA -0.184 4.146 4.340 -0.016 0.000 0.236 324 R C 2.061 178.187 176.300 -0.291 0.000 1.137 324 R CA 1.898 57.833 56.100 -0.274 0.000 0.943 324 R CB -0.314 29.874 30.300 -0.187 0.000 0.846 324 R HN 0.328 nan 8.270 nan 0.000 0.431 325 N N 0.382 118.865 118.700 -0.361 0.000 2.036 325 N HA -0.194 4.536 4.740 -0.016 0.000 0.195 325 N C 1.736 176.828 175.510 -0.695 0.000 1.037 325 N CA 1.678 54.417 53.050 -0.519 0.000 0.855 325 N CB -0.498 37.702 38.487 -0.479 0.000 1.033 325 N HN 0.203 nan 8.380 nan 0.000 0.423 326 L N 0.387 121.303 121.223 -0.511 0.000 1.971 326 L HA -0.189 4.142 4.340 -0.016 0.000 0.215 326 L C 2.463 179.168 176.870 -0.276 0.000 1.072 326 L CA 1.435 56.049 54.840 -0.377 0.000 0.758 326 L CB -0.329 41.602 42.059 -0.212 0.000 0.889 326 L HN 0.118 nan 8.230 nan 0.000 0.433 327 R N -0.173 120.203 120.500 -0.206 0.000 2.117 327 R HA -0.186 4.144 4.340 -0.016 0.000 0.243 327 R C 2.055 178.291 176.300 -0.106 0.000 1.143 327 R CA 1.619 57.659 56.100 -0.100 0.000 0.968 327 R CB -0.147 30.145 30.300 -0.014 0.000 0.863 327 R HN 0.480 nan 8.270 nan 0.000 0.444 328 E N -2.410 117.688 120.200 -0.171 0.000 2.121 328 E HA 0.258 4.598 4.350 -0.016 0.000 0.194 328 E C -0.041 176.448 176.600 -0.186 0.000 0.940 328 E CA 0.480 56.794 56.400 -0.143 0.000 0.884 328 E CB 0.415 30.043 29.700 -0.120 0.000 0.874 328 E HN 0.282 nan 8.360 nan 0.000 0.471 329 G N 1.222 109.815 108.800 -0.345 0.000 2.940 329 G HA2 -0.152 3.798 3.960 -0.016 0.000 0.273 329 G HA3 -0.152 3.798 3.960 -0.016 0.000 0.273 329 G C -0.428 174.411 174.900 -0.100 0.000 1.030 329 G CA 0.201 45.097 45.100 -0.339 0.000 1.066 329 G HN 0.120 nan 8.290 nan 0.000 0.466 330 T N 1.577 116.081 114.554 -0.084 0.000 3.566 330 T HA 0.452 4.792 4.350 -0.016 0.000 0.330 330 T C -0.003 174.699 174.700 0.003 0.000 0.877 330 T CA -0.103 61.983 62.100 -0.024 0.000 1.030 330 T CB 0.777 69.615 68.868 -0.049 0.000 1.033 330 T HN 0.857 nan 8.240 nan 0.000 0.463 331 c N 4.473 123.095 118.600 0.037 0.000 2.486 331 c HA 0.785 5.345 4.570 -0.016 0.000 0.348 331 c C -2.000 172.098 174.090 0.013 0.000 1.203 331 c CA -1.545 54.803 56.329 0.032 0.000 1.911 331 c CB 1.519 44.061 42.510 0.053 0.000 2.340 331 c HN 0.612 nan 8.230 nan 0.000 0.511 332 P HA 0.195 nan 4.420 nan 0.000 0.238 332 P C -0.012 177.290 177.300 0.003 0.000 1.758 332 P CA 0.125 63.227 63.100 0.003 0.000 1.142 332 P CB 0.458 32.159 31.700 0.002 0.000 1.722 333 E N 1.789 121.990 120.200 0.003 0.000 2.322 333 E HA 0.180 4.520 4.350 -0.016 0.000 0.195 333 E C 0.229 176.830 176.600 0.001 0.000 1.198 333 E CA -0.310 56.091 56.400 0.001 0.000 1.132 333 E CB -0.501 29.200 29.700 0.001 0.000 1.213 333 E HN 0.327 nan 8.360 nan 0.000 0.450 334 A N 1.739 124.559 122.820 0.001 0.000 2.271 334 A HA 0.470 4.780 4.320 -0.016 0.000 0.288 334 A C -1.483 176.102 177.584 0.002 0.000 1.094 334 A CA -1.258 50.779 52.037 0.001 0.000 0.828 334 A CB 0.068 19.068 19.000 0.000 0.000 1.091 334 A HN -0.000 nan 8.150 nan 0.000 0.493 335 P HA -0.324 nan 4.420 nan 0.000 0.257 335 P C 1.034 178.336 177.300 0.004 0.000 0.804 335 P CA 3.248 66.349 63.100 0.003 0.000 1.101 335 P CB 0.080 31.782 31.700 0.003 0.000 0.807 336 T N -6.230 108.327 114.554 0.005 0.000 3.997 336 T HA -0.035 4.305 4.350 -0.016 0.000 0.278 336 T C -0.038 174.667 174.700 0.009 0.000 0.984 336 T CA 0.982 63.086 62.100 0.007 0.000 0.790 336 T CB -1.545 67.327 68.868 0.006 0.000 1.089 336 T HN 0.386 nan 8.240 nan 0.000 0.851 337 D N 0.208 120.613 120.400 0.009 0.000 2.403 337 D HA 0.274 4.904 4.640 -0.016 0.000 0.280 337 D C 0.448 176.754 176.300 0.010 0.000 1.091 337 D CA -0.168 53.839 54.000 0.011 0.000 0.884 337 D CB -0.364 40.443 40.800 0.011 0.000 1.427 337 D HN 0.457 nan 8.370 nan 0.000 0.504 338 E N 0.766 120.971 120.200 0.008 0.000 2.606 338 E HA 0.058 4.398 4.350 -0.016 0.000 0.248 338 E C -0.296 176.309 176.600 0.008 0.000 1.005 338 E CA -0.136 56.268 56.400 0.008 0.000 0.946 338 E CB 0.275 29.978 29.700 0.005 0.000 0.928 338 E HN 0.242 nan 8.360 nan 0.000 0.494 339 c N 5.072 123.678 118.600 0.010 0.000 2.502 339 c HA -0.048 4.513 4.570 -0.016 0.000 0.404 339 c C 0.829 174.923 174.090 0.006 0.000 1.409 339 c CA -0.114 56.221 56.329 0.011 0.000 1.648 339 c CB -0.433 42.086 42.510 0.016 0.000 2.571 339 c HN 0.528 nan 8.230 nan 0.000 0.601 340 K N 5.558 125.961 120.400 0.005 0.000 2.270 340 K HA 0.250 4.560 4.320 -0.016 0.000 0.276 340 K C -1.734 174.864 176.600 -0.004 0.000 1.023 340 K CA -1.375 54.912 56.287 -0.000 0.000 0.955 340 K CB 0.303 32.804 32.500 0.002 0.000 0.975 340 K HN 0.515 nan 8.250 nan 0.000 0.471 341 P HA -0.073 nan 4.420 nan 0.000 0.266 341 P C -0.293 176.994 177.300 -0.021 0.000 1.186 341 P CA -0.047 63.038 63.100 -0.025 0.000 0.767 341 P CB 0.401 32.078 31.700 -0.039 0.000 0.820 342 V N 4.454 124.356 119.914 -0.020 0.000 2.385 342 V HA 0.129 4.239 4.120 -0.016 0.000 0.269 342 V C 1.001 177.098 176.094 0.005 0.000 1.043 342 V CA -0.207 62.100 62.300 0.012 0.000 0.906 342 V CB 0.291 32.163 31.823 0.082 0.000 0.995 342 V HN 0.428 nan 8.190 nan 0.000 0.467 343 K N 5.353 125.751 120.400 -0.004 0.000 2.285 343 K HA 0.215 4.525 4.320 -0.016 0.000 0.286 343 K C -0.594 176.016 176.600 0.018 0.000 1.072 343 K CA -0.266 56.017 56.287 -0.006 0.000 0.913 343 K CB 1.068 33.549 32.500 -0.032 0.000 1.067 343 K HN 0.678 nan 8.250 nan 0.000 0.479 344 W N 4.802 126.022 121.300 -0.134 0.000 2.433 344 W HA 0.230 4.880 4.660 -0.016 0.000 0.315 344 W C -0.572 175.904 176.519 -0.072 0.000 1.087 344 W CA -1.021 56.264 57.345 -0.101 0.000 1.205 344 W CB 1.367 30.745 29.460 -0.136 0.000 1.288 344 W HN 0.499 nan 8.180 nan 0.000 0.504 345 c N 5.906 124.349 118.600 -0.261 0.000 2.415 345 c HA 0.731 5.291 4.570 -0.016 0.000 0.369 345 c C 0.413 174.500 174.090 -0.005 0.000 1.279 345 c CA -0.143 56.108 56.329 -0.130 0.000 1.886 345 c CB -0.716 41.662 42.510 -0.220 0.000 2.468 345 c HN 0.612 nan 8.230 nan 0.000 0.553 346 A N 5.753 128.609 122.820 0.060 0.000 2.324 346 A HA 0.652 4.963 4.320 -0.016 0.000 0.330 346 A C 0.373 177.982 177.584 0.041 0.000 1.165 346 A CA -0.517 51.580 52.037 0.100 0.000 0.813 346 A CB 0.697 19.767 19.000 0.117 0.000 1.197 346 A HN 0.980 nan 8.150 nan 0.000 0.484 347 L N 1.207 122.459 121.223 0.047 0.000 2.298 347 L HA 0.106 4.436 4.340 -0.016 0.000 0.209 347 L C 1.215 178.116 176.870 0.051 0.000 1.084 347 L CA 1.057 55.912 54.840 0.024 0.000 0.816 347 L CB 0.055 42.122 42.059 0.013 0.000 0.967 347 L HN 0.849 nan 8.230 nan 0.000 0.460 348 S N -3.398 112.352 115.700 0.084 0.000 2.671 348 S HA 0.222 4.683 4.470 -0.016 0.000 0.299 348 S C 0.592 175.269 174.600 0.129 0.000 1.116 348 S CA -0.611 57.656 58.200 0.111 0.000 0.912 348 S CB 1.516 64.799 63.200 0.139 0.000 1.130 348 S HN 0.123 nan 8.310 nan 0.000 0.501 349 H N 0.474 119.548 119.070 0.008 0.000 2.352 349 H HA -0.067 4.479 4.556 -0.016 0.000 0.299 349 H C 1.774 177.049 175.328 -0.087 0.000 1.097 349 H CA 2.578 58.586 56.048 -0.066 0.000 1.311 349 H CB -0.400 29.281 29.762 -0.136 0.000 1.377 349 H HN 0.749 nan 8.280 nan 0.000 0.504 350 H N 0.242 119.347 119.070 0.058 0.000 2.457 350 H HA -0.056 4.490 4.556 -0.016 0.000 0.294 350 H C 2.022 177.352 175.328 0.003 0.000 1.064 350 H CA 1.334 57.376 56.048 -0.011 0.000 1.330 350 H CB 0.271 30.057 29.762 0.040 0.000 1.395 350 H HN 0.601 nan 8.280 nan 0.000 0.541 351 E N 0.397 120.679 120.200 0.137 0.000 2.072 351 E HA -0.140 4.200 4.350 -0.016 0.000 0.190 351 E C 2.372 179.026 176.600 0.090 0.000 0.982 351 E CA 0.342 56.818 56.400 0.126 0.000 0.803 351 E CB 0.092 29.870 29.700 0.131 0.000 0.755 351 E HN 0.109 nan 8.360 nan 0.000 0.453 352 R N 1.410 121.933 120.500 0.038 0.000 2.105 352 R HA -0.100 4.230 4.340 -0.016 0.000 0.239 352 R C 2.188 178.467 176.300 -0.035 0.000 1.135 352 R CA 1.097 57.203 56.100 0.011 0.000 0.967 352 R CB -0.640 29.659 30.300 -0.001 0.000 0.861 352 R HN 0.151 nan 8.270 nan 0.000 0.442 353 L N 0.127 121.281 121.223 -0.115 0.000 2.056 353 L HA -0.115 4.215 4.340 -0.016 0.000 0.207 353 L C 2.574 179.446 176.870 0.003 0.000 1.078 353 L CA 1.782 56.556 54.840 -0.111 0.000 0.749 353 L CB -0.485 41.454 42.059 -0.200 0.000 0.901 353 L HN 0.246 nan 8.230 nan 0.000 0.433 354 K N -0.423 120.019 120.400 0.070 0.000 2.097 354 K HA -0.214 4.097 4.320 -0.016 0.000 0.205 354 K C 2.340 179.040 176.600 0.168 0.000 1.050 354 K CA 1.514 57.890 56.287 0.148 0.000 0.938 354 K CB -0.227 32.374 32.500 0.169 0.000 0.718 354 K HN 0.348 nan 8.250 nan 0.000 0.442 355 c N 1.604 120.292 118.600 0.147 0.000 2.435 355 c HA -0.091 4.469 4.570 -0.016 0.000 0.279 355 c C 1.999 176.107 174.090 0.029 0.000 1.321 355 c CA 1.077 57.503 56.329 0.162 0.000 1.752 355 c CB -0.839 41.759 42.510 0.148 0.000 1.959 355 c HN 0.528 nan 8.230 nan 0.000 0.500 356 D N 0.270 120.664 120.400 -0.010 0.000 2.097 356 D HA -0.126 4.505 4.640 -0.016 0.000 0.197 356 D C 2.179 178.410 176.300 -0.115 0.000 0.984 356 D CA 1.283 55.244 54.000 -0.065 0.000 0.826 356 D CB -0.584 40.183 40.800 -0.054 0.000 0.973 356 D HN 0.669 nan 8.370 nan 0.000 0.460 357 E N -0.510 119.627 120.200 -0.104 0.000 2.085 357 E HA -0.193 4.147 4.350 -0.016 0.000 0.194 357 E C 1.918 178.211 176.600 -0.511 0.000 0.994 357 E CA 0.839 57.120 56.400 -0.197 0.000 0.801 357 E CB -0.082 29.586 29.700 -0.054 0.000 0.743 357 E HN 0.278 nan 8.360 nan 0.000 0.453 358 W N 1.119 121.893 121.300 -0.877 0.000 2.355 358 W HA -0.147 4.503 4.660 -0.016 0.000 0.309 358 W C 2.526 178.641 176.519 -0.672 0.000 1.206 358 W CA 1.647 58.239 57.345 -1.254 0.000 1.284 358 W CB -1.018 28.020 29.460 -0.705 0.000 1.145 358 W HN -0.010 nan 8.180 nan 0.000 0.502 359 S N -0.205 115.296 115.700 -0.333 0.000 2.359 359 S HA -0.202 4.258 4.470 -0.016 0.000 0.224 359 S C 2.013 176.470 174.600 -0.239 0.000 1.035 359 S CA 2.097 60.092 58.200 -0.343 0.000 1.018 359 S CB -0.805 62.253 63.200 -0.237 0.000 0.876 359 S HN 0.042 nan 8.310 nan 0.000 0.448 360 V N 2.843 122.633 119.914 -0.206 0.000 2.287 360 V HA -0.167 3.944 4.120 -0.016 0.000 0.248 360 V C 2.426 178.440 176.094 -0.134 0.000 1.053 360 V CA 2.042 64.254 62.300 -0.146 0.000 1.027 360 V CB -0.762 30.985 31.823 -0.126 0.000 0.646 360 V HN 0.556 nan 8.190 nan 0.000 0.447 361 N N 0.300 118.860 118.700 -0.233 0.000 2.289 361 N HA -0.126 4.604 4.740 -0.016 0.000 0.184 361 N C 2.021 177.557 175.510 0.044 0.000 1.016 361 N CA 1.675 54.612 53.050 -0.189 0.000 0.872 361 N CB -0.079 38.032 38.487 -0.627 0.000 0.973 361 N HN 0.637 nan 8.380 nan 0.000 0.433 362 S N 0.017 115.717 115.700 0.000 0.000 2.527 362 S HA 0.001 4.461 4.470 -0.016 0.000 0.222 362 S C 0.909 175.551 174.600 0.071 0.000 0.985 362 S CA 0.090 58.382 58.200 0.153 0.000 0.921 362 S CB 0.038 63.222 63.200 -0.027 0.000 0.772 362 S HN 0.028 nan 8.310 nan 0.000 0.529 363 V N 1.123 121.042 119.914 0.009 0.000 6.110 363 V HA -0.125 3.986 4.120 -0.016 0.000 0.322 363 V C 1.446 177.528 176.094 -0.021 0.000 0.518 363 V CA 0.625 62.925 62.300 0.001 0.000 0.655 363 V CB -2.709 29.135 31.823 0.035 0.000 0.283 363 V HN 1.217 nan 8.190 nan 0.000 0.990 364 G N -0.584 108.181 108.800 -0.058 0.000 2.241 364 G HA2 -0.311 3.639 3.960 -0.016 0.000 0.244 364 G HA3 -0.311 3.639 3.960 -0.016 0.000 0.244 364 G C 0.717 175.576 174.900 -0.070 0.000 0.998 364 G CA 0.368 45.432 45.100 -0.061 0.000 0.621 364 G HN 0.552 nan 8.290 nan 0.000 0.519 365 K N -0.106 120.256 120.400 -0.064 0.000 2.365 365 K HA 0.218 4.528 4.320 -0.016 0.000 0.199 365 K C 0.947 177.469 176.600 -0.130 0.000 1.045 365 K CA 0.709 56.961 56.287 -0.059 0.000 0.962 365 K CB 0.305 32.800 32.500 -0.008 0.000 0.759 365 K HN 0.459 nan 8.250 nan 0.000 0.469 366 I N 1.200 121.623 120.570 -0.244 0.000 2.498 366 I HA 0.281 4.441 4.170 -0.016 0.000 0.290 366 I C -0.240 175.691 176.117 -0.311 0.000 1.032 366 I CA -0.574 60.478 61.300 -0.412 0.000 1.073 366 I CB 2.048 39.456 38.000 -0.986 0.000 1.251 366 I HN -0.053 nan 8.210 nan 0.000 0.426 367 E N 3.574 123.646 120.200 -0.213 0.000 2.359 367 E HA 0.623 4.964 4.350 -0.016 0.000 0.266 367 E C -1.452 175.100 176.600 -0.080 0.000 0.920 367 E CA -0.527 55.794 56.400 -0.131 0.000 0.788 367 E CB 2.754 32.407 29.700 -0.079 0.000 1.279 367 E HN 0.540 nan 8.360 nan 0.000 0.438 368 c N 1.077 119.649 118.600 -0.047 0.000 2.614 368 c HA 0.777 5.337 4.570 -0.016 0.000 0.320 368 c C -0.579 173.515 174.090 0.007 0.000 1.200 368 c CA -0.690 55.645 56.329 0.010 0.000 1.700 368 c CB 0.919 43.436 42.510 0.013 0.000 2.275 368 c HN 0.395 nan 8.230 nan 0.000 0.492 369 V N 1.804 121.730 119.914 0.020 0.000 2.760 369 V HA 0.538 4.648 4.120 -0.016 0.000 0.309 369 V C -0.429 175.668 176.094 0.004 0.000 1.077 369 V CA -0.225 62.074 62.300 -0.001 0.000 0.910 369 V CB 2.229 34.037 31.823 -0.024 0.000 1.008 369 V HN 0.949 nan 8.190 nan 0.000 0.424 370 S N 2.940 118.642 115.700 0.003 0.000 2.433 370 S HA 0.851 5.312 4.470 -0.016 0.000 0.310 370 S C -0.009 174.586 174.600 -0.009 0.000 1.097 370 S CA -0.329 57.876 58.200 0.008 0.000 1.103 370 S CB 1.565 64.778 63.200 0.023 0.000 0.992 370 S HN 1.103 nan 8.310 nan 0.000 0.469 371 A N 1.920 124.728 122.820 -0.020 0.000 2.384 371 A HA 0.627 4.937 4.320 -0.016 0.000 0.312 371 A C 0.805 178.373 177.584 -0.026 0.000 1.113 371 A CA -0.677 51.340 52.037 -0.033 0.000 0.779 371 A CB 0.890 19.854 19.000 -0.061 0.000 1.307 371 A HN 0.822 nan 8.150 nan 0.000 0.436 372 E N -0.157 120.027 120.200 -0.027 0.000 2.072 372 E HA -0.057 4.283 4.350 -0.016 0.000 0.191 372 E C 0.747 177.331 176.600 -0.026 0.000 0.985 372 E CA 1.704 58.093 56.400 -0.020 0.000 0.801 372 E CB 0.105 29.794 29.700 -0.017 0.000 0.750 372 E HN 0.835 nan 8.360 nan 0.000 0.452 373 T N -4.745 109.778 114.554 -0.052 0.000 2.864 373 T HA 0.225 4.565 4.350 -0.016 0.000 0.299 373 T C 0.839 175.450 174.700 -0.148 0.000 1.166 373 T CA -0.257 61.799 62.100 -0.073 0.000 1.007 373 T CB 1.396 70.233 68.868 -0.053 0.000 1.219 373 T HN -0.167 nan 8.240 nan 0.000 0.506 374 T N 1.030 115.447 114.554 -0.229 0.000 2.685 374 T HA -0.138 4.203 4.350 -0.016 0.000 0.268 374 T C 1.650 176.078 174.700 -0.453 0.000 1.034 374 T CA 2.153 63.989 62.100 -0.440 0.000 1.149 374 T CB -0.435 67.914 68.868 -0.866 0.000 0.860 374 T HN 0.746 nan 8.240 nan 0.000 0.449 375 E N 0.729 120.717 120.200 -0.353 0.000 2.110 375 E HA -0.140 4.200 4.350 -0.016 0.000 0.193 375 E C 1.988 178.495 176.600 -0.156 0.000 0.988 375 E CA 0.997 57.264 56.400 -0.222 0.000 0.804 375 E CB -0.151 29.497 29.700 -0.087 0.000 0.745 375 E HN 0.495 nan 8.360 nan 0.000 0.458 376 D N 0.487 120.808 120.400 -0.131 0.000 2.144 376 D HA -0.108 4.522 4.640 -0.016 0.000 0.200 376 D C 1.999 178.227 176.300 -0.119 0.000 0.978 376 D CA 0.643 54.584 54.000 -0.099 0.000 0.833 376 D CB -0.312 40.444 40.800 -0.073 0.000 0.961 376 D HN 0.181 nan 8.370 nan 0.000 0.470 377 c N 0.676 119.183 118.600 -0.155 0.000 2.429 377 c HA -0.062 4.498 4.570 -0.016 0.000 0.277 377 c C 2.860 176.840 174.090 -0.184 0.000 1.262 377 c CA 0.063 56.289 56.329 -0.171 0.000 1.733 377 c CB -0.883 41.503 42.510 -0.207 0.000 2.010 377 c HN 0.344 nan 8.230 nan 0.000 0.483 378 I N 1.223 121.673 120.570 -0.201 0.000 2.286 378 I HA -0.210 3.950 4.170 -0.016 0.000 0.248 378 I C 2.718 178.752 176.117 -0.140 0.000 1.115 378 I CA 1.607 62.799 61.300 -0.180 0.000 1.392 378 I CB -0.628 37.267 38.000 -0.176 0.000 1.065 378 I HN 0.293 nan 8.210 nan 0.000 0.418 379 A N 0.826 123.576 122.820 -0.116 0.000 1.930 379 A HA -0.195 4.115 4.320 -0.016 0.000 0.217 379 A C 2.334 179.867 177.584 -0.086 0.000 1.175 379 A CA 1.472 53.456 52.037 -0.087 0.000 0.627 379 A CB -0.355 18.605 19.000 -0.068 0.000 0.815 379 A HN 0.303 nan 8.150 nan 0.000 0.443 380 K N -0.461 119.881 120.400 -0.096 0.000 2.057 380 K HA 0.023 4.333 4.320 -0.016 0.000 0.206 380 K C 1.729 178.261 176.600 -0.113 0.000 1.050 380 K CA 1.386 57.620 56.287 -0.088 0.000 0.935 380 K CB -0.291 32.156 32.500 -0.088 0.000 0.715 380 K HN 0.524 nan 8.250 nan 0.000 0.439 381 I N 0.665 121.143 120.570 -0.153 0.000 2.394 381 I HA -0.280 3.880 4.170 -0.016 0.000 0.251 381 I C 2.378 178.372 176.117 -0.205 0.000 1.136 381 I CA 1.059 62.246 61.300 -0.187 0.000 1.425 381 I CB -0.143 37.727 38.000 -0.216 0.000 1.079 381 I HN 0.216 nan 8.210 nan 0.000 0.425 382 M N 1.234 120.731 119.600 -0.172 0.000 2.065 382 M HA -0.221 4.249 4.480 -0.016 0.000 0.259 382 M C 1.715 177.920 176.300 -0.157 0.000 1.069 382 M CA 2.191 57.388 55.300 -0.172 0.000 1.110 382 M CB -0.423 32.112 32.600 -0.108 0.000 1.328 382 M HN 0.364 nan 8.290 nan 0.000 0.405 383 N N -0.547 118.119 118.700 -0.055 0.000 2.322 383 N HA 0.137 4.867 4.740 -0.016 0.000 0.194 383 N C 0.892 176.474 175.510 0.119 0.000 1.126 383 N CA 0.895 53.987 53.050 0.070 0.000 0.845 383 N CB 0.049 38.566 38.487 0.050 0.000 0.976 383 N HN 0.471 nan 8.380 nan 0.000 0.475 384 G N 0.273 109.077 108.800 0.007 0.000 2.217 384 G HA2 -0.330 3.620 3.960 -0.016 0.000 0.246 384 G HA3 -0.330 3.620 3.960 -0.016 0.000 0.246 384 G C 0.723 175.631 174.900 0.014 0.000 0.990 384 G CA 0.287 45.417 45.100 0.051 0.000 0.627 384 G HN 0.459 nan 8.290 nan 0.000 0.522 385 E N 0.450 120.649 120.200 -0.002 0.000 2.409 385 E HA 0.368 4.708 4.350 -0.016 0.000 0.198 385 E C 1.123 177.698 176.600 -0.040 0.000 1.024 385 E CA 0.824 57.216 56.400 -0.012 0.000 0.861 385 E CB 0.097 29.790 29.700 -0.011 0.000 0.788 385 E HN 1.030 nan 8.360 nan 0.000 0.521 386 A N 0.285 123.064 122.820 -0.070 0.000 2.606 386 A HA 0.341 4.651 4.320 -0.016 0.000 0.293 386 A C -0.814 176.689 177.584 -0.136 0.000 1.082 386 A CA -0.813 51.162 52.037 -0.103 0.000 0.685 386 A CB 1.436 20.356 19.000 -0.132 0.000 1.284 386 A HN -0.103 nan 8.150 nan 0.000 0.408 387 D N -0.122 120.187 120.400 -0.152 0.000 2.597 387 D HA 0.439 5.069 4.640 -0.016 0.000 0.261 387 D C 0.689 176.842 176.300 -0.246 0.000 1.023 387 D CA 1.428 55.330 54.000 -0.165 0.000 0.927 387 D CB 0.758 41.500 40.800 -0.097 0.000 1.168 387 D HN 0.866 nan 8.370 nan 0.000 0.491 388 A N 0.493 123.084 122.820 -0.382 0.000 2.594 388 A HA 0.826 5.136 4.320 -0.016 0.000 0.291 388 A C -1.230 175.593 177.584 -1.269 0.000 1.105 388 A CA -0.634 51.014 52.037 -0.648 0.000 0.694 388 A CB 2.062 20.761 19.000 -0.503 0.000 1.291 388 A HN 0.149 nan 8.150 nan 0.000 0.410 389 M N -0.462 118.434 119.600 -1.173 0.000 2.724 389 M HA 0.567 5.038 4.480 -0.016 0.000 0.280 389 M C -1.147 174.919 176.300 -0.390 0.000 1.090 389 M CA -0.314 54.340 55.300 -1.077 0.000 0.838 389 M CB 1.286 33.496 32.600 -0.649 0.000 1.729 389 M HN 0.846 nan 8.290 nan 0.000 0.530 390 S N 1.635 117.296 115.700 -0.065 0.000 2.525 390 S HA 0.819 5.279 4.470 -0.016 0.000 0.278 390 S C -1.042 173.571 174.600 0.021 0.000 1.234 390 S CA -0.443 57.823 58.200 0.111 0.000 1.058 390 S CB 0.645 64.015 63.200 0.284 0.000 0.983 390 S HN 0.516 nan 8.310 nan 0.000 0.495 391 L N 3.370 124.614 121.223 0.035 0.000 2.327 391 L HA 0.603 4.933 4.340 -0.016 0.000 0.258 391 L C -0.424 176.418 176.870 -0.048 0.000 1.024 391 L CA -0.635 54.212 54.840 0.011 0.000 0.825 391 L CB 1.990 44.099 42.059 0.084 0.000 1.386 391 L HN 0.816 nan 8.230 nan 0.000 0.417 392 D N -0.962 119.407 120.400 -0.052 0.000 2.387 392 D HA 0.431 5.062 4.640 -0.016 0.000 0.255 392 D C 1.178 177.589 176.300 0.185 0.000 1.081 392 D CA -0.134 53.851 54.000 -0.026 0.000 0.994 392 D CB 0.732 41.494 40.800 -0.065 0.000 1.127 392 D HN 0.588 nan 8.370 nan 0.000 0.513 393 G N 0.168 109.121 108.800 0.254 0.000 2.679 393 G HA2 -0.340 3.611 3.960 -0.016 0.000 0.222 393 G HA3 -0.340 3.611 3.960 -0.016 0.000 0.222 393 G C 1.428 176.525 174.900 0.330 0.000 1.164 393 G CA 1.252 46.556 45.100 0.339 0.000 0.769 393 G HN 0.693 nan 8.290 nan 0.000 0.610 394 G N -0.166 108.713 108.800 0.132 0.000 2.442 394 G HA2 -0.117 3.833 3.960 -0.016 0.000 0.219 394 G HA3 -0.117 3.833 3.960 -0.016 0.000 0.219 394 G C 1.664 176.513 174.900 -0.085 0.000 1.141 394 G CA 0.812 45.862 45.100 -0.084 0.000 0.763 394 G HN 0.475 nan 8.290 nan 0.000 0.554 395 F N -0.421 119.598 119.950 0.115 0.000 2.473 395 F HA 0.116 4.633 4.527 -0.016 0.000 0.294 395 F C 2.582 178.409 175.800 0.045 0.000 1.103 395 F CA -0.222 57.810 58.000 0.054 0.000 1.442 395 F CB 0.307 39.308 39.000 0.001 0.000 1.097 395 F HN -0.044 nan 8.300 nan 0.000 0.547 396 V N -0.458 119.613 119.914 0.262 0.000 2.626 396 V HA -0.303 3.807 4.120 -0.016 0.000 0.252 396 V C 1.916 178.105 176.094 0.160 0.000 1.067 396 V CA 1.666 64.086 62.300 0.200 0.000 1.081 396 V CB -0.642 31.342 31.823 0.269 0.000 0.686 396 V HN 0.416 nan 8.190 nan 0.000 0.468 397 Y N 0.655 120.998 120.300 0.073 0.000 2.114 397 Y HA -0.182 4.358 4.550 -0.016 0.000 0.284 397 Y C 2.270 178.041 175.900 -0.215 0.000 1.119 397 Y CA 1.760 59.812 58.100 -0.080 0.000 1.108 397 Y CB -0.346 38.096 38.460 -0.030 0.000 0.995 397 Y HN 0.146 nan 8.280 nan 0.000 0.491 398 I N 0.646 121.167 120.570 -0.082 0.000 2.145 398 I HA -0.427 3.733 4.170 -0.016 0.000 0.244 398 I C 2.668 178.660 176.117 -0.209 0.000 1.075 398 I CA 1.619 62.830 61.300 -0.147 0.000 1.332 398 I CB -0.964 37.133 38.000 0.162 0.000 1.033 398 I HN 0.422 nan 8.210 nan 0.000 0.410 399 A N 0.862 123.624 122.820 -0.095 0.000 1.940 399 A HA -0.165 4.145 4.320 -0.016 0.000 0.219 399 A C 2.417 179.877 177.584 -0.206 0.000 1.176 399 A CA 2.034 53.999 52.037 -0.120 0.000 0.631 399 A CB -1.387 17.575 19.000 -0.064 0.000 0.814 399 A HN 0.512 nan 8.150 nan 0.000 0.446 400 G N -0.570 108.017 108.800 -0.355 0.000 2.408 400 G HA2 -0.159 3.791 3.960 -0.016 0.000 0.217 400 G HA3 -0.159 3.791 3.960 -0.016 0.000 0.217 400 G C 1.531 176.081 174.900 -0.584 0.000 1.150 400 G CA 0.854 45.670 45.100 -0.474 0.000 0.776 400 G HN 0.405 nan 8.290 nan 0.000 0.542 401 K N 0.156 120.106 120.400 -0.749 0.000 2.283 401 K HA 0.003 4.313 4.320 -0.016 0.000 0.202 401 K C 1.962 178.430 176.600 -0.220 0.000 1.048 401 K CA 0.437 56.438 56.287 -0.478 0.000 0.948 401 K CB -0.537 31.655 32.500 -0.513 0.000 0.742 401 K HN 0.351 nan 8.250 nan 0.000 0.458 402 c N 0.282 118.761 118.600 -0.201 0.000 2.613 402 c HA 0.248 4.808 4.570 -0.016 0.000 0.273 402 c C 1.560 175.599 174.090 -0.084 0.000 1.304 402 c CA 0.203 56.463 56.329 -0.115 0.000 1.702 402 c CB -1.003 41.441 42.510 -0.110 0.000 1.792 402 c HN 0.699 nan 8.230 nan 0.000 0.588 403 G N 0.641 109.402 108.800 -0.065 0.000 2.195 403 G HA2 -0.212 3.738 3.960 -0.016 0.000 0.246 403 G HA3 -0.212 3.738 3.960 -0.016 0.000 0.246 403 G C 0.156 175.031 174.900 -0.043 0.000 0.984 403 G CA -0.015 45.069 45.100 -0.027 0.000 0.633 403 G HN 0.494 nan 8.290 nan 0.000 0.525 404 L N 0.450 121.630 121.223 -0.072 0.000 2.475 404 L HA 0.691 5.021 4.340 -0.016 0.000 0.253 404 L C 1.003 177.855 176.870 -0.031 0.000 1.198 404 L CA -0.441 54.349 54.840 -0.084 0.000 0.814 404 L CB 1.169 43.160 42.059 -0.114 0.000 1.134 404 L HN 0.474 nan 8.230 nan 0.000 0.478 405 V N -1.781 118.105 119.914 -0.046 0.000 2.971 405 V HA 0.543 4.653 4.120 -0.016 0.000 0.309 405 V C -2.699 173.362 176.094 -0.054 0.000 1.130 405 V CA -2.096 60.195 62.300 -0.014 0.000 0.964 405 V CB 1.757 33.573 31.823 -0.012 0.000 1.029 405 V HN 0.550 nan 8.190 nan 0.000 0.427 406 P HA 0.239 nan 4.420 nan 0.000 0.271 406 P C 0.096 177.331 177.300 -0.110 0.000 1.220 406 P CA 0.195 63.196 63.100 -0.165 0.000 0.768 406 P CB 2.116 33.597 31.700 -0.365 0.000 0.848 407 V N 3.326 123.193 119.914 -0.077 0.000 3.090 407 V HA 0.125 4.235 4.120 -0.016 0.000 0.237 407 V C 0.616 176.803 176.094 0.154 0.000 1.209 407 V CA 0.960 63.256 62.300 -0.006 0.000 1.209 407 V CB 0.064 31.796 31.823 -0.151 0.000 0.971 407 V HN 0.364 nan 8.190 nan 0.000 0.477 408 L N -0.126 121.166 121.223 0.115 0.000 2.431 408 L HA 0.850 5.180 4.340 -0.016 0.000 0.266 408 L C -0.429 176.499 176.870 0.098 0.000 0.978 408 L CA -0.397 54.538 54.840 0.159 0.000 0.822 408 L CB 1.711 43.910 42.059 0.234 0.000 1.310 408 L HN 0.020 nan 8.230 nan 0.000 0.409 409 A N 1.281 124.154 122.820 0.088 0.000 2.312 409 A HA 0.667 4.977 4.320 -0.016 0.000 0.328 409 A C -0.345 177.266 177.584 0.045 0.000 1.158 409 A CA -0.522 51.575 52.037 0.100 0.000 0.821 409 A CB 0.531 19.663 19.000 0.219 0.000 1.170 409 A HN 0.743 nan 8.150 nan 0.000 0.490 410 E N 1.676 121.893 120.200 0.028 0.000 2.290 410 E HA 0.110 4.450 4.350 -0.016 0.000 0.277 410 E C -0.674 175.620 176.600 -0.509 0.000 1.035 410 E CA -0.244 56.081 56.400 -0.125 0.000 0.873 410 E CB 0.538 30.279 29.700 0.068 0.000 1.029 410 E HN 0.513 nan 8.360 nan 0.000 0.419 411 N N 2.023 120.456 118.700 -0.445 0.000 2.430 411 N HA 0.153 4.883 4.740 -0.016 0.000 0.292 411 N C -0.406 174.853 175.510 -0.419 0.000 1.051 411 N CA -0.120 52.642 53.050 -0.480 0.000 0.917 411 N CB 0.821 39.170 38.487 -0.230 0.000 1.164 411 N HN 0.428 nan 8.380 nan 0.000 0.484 412 Y N 0.018 120.269 120.300 -0.082 0.000 2.594 412 Y HA 0.232 4.772 4.550 -0.017 0.000 0.283 412 Y C 1.381 177.240 175.900 -0.068 0.000 1.140 412 Y CA -0.217 57.831 58.100 -0.087 0.000 1.261 412 Y CB -0.587 37.833 38.460 -0.066 0.000 1.358 412 Y HN 0.439 nan 8.280 nan 0.000 0.513 413 N N 0.399 119.152 118.700 0.088 0.000 2.477 413 N HA 0.068 4.798 4.740 -0.016 0.000 0.284 413 N C -0.514 175.000 175.510 0.006 0.000 1.353 413 N CA -0.244 52.832 53.050 0.043 0.000 0.907 413 N CB 0.213 38.729 38.487 0.048 0.000 1.096 413 N HN -0.254 nan 8.380 nan 0.000 0.479 414 K N 0.526 120.928 120.400 0.004 0.000 3.908 414 K HA -0.130 4.180 4.320 -0.016 0.000 0.279 414 K C 0.392 176.982 176.600 -0.017 0.000 0.889 414 K CA 0.339 56.623 56.287 -0.006 0.000 0.974 414 K CB -1.239 31.257 32.500 -0.006 0.000 1.646 414 K HN 0.387 nan 8.250 nan 0.000 0.435 415 S N 0.953 116.643 115.700 -0.017 0.000 2.461 415 S HA -0.137 4.323 4.470 -0.016 0.000 0.228 415 S C 1.167 175.751 174.600 -0.027 0.000 1.005 415 S CA 1.210 59.395 58.200 -0.024 0.000 0.942 415 S CB -0.019 63.168 63.200 -0.021 0.000 0.776 415 S HN 0.760 nan 8.310 nan 0.000 0.514 416 D N 0.325 120.712 120.400 -0.023 0.000 2.325 416 D HA 0.096 4.726 4.640 -0.016 0.000 0.225 416 D C 0.997 177.283 176.300 -0.025 0.000 1.096 416 D CA 0.115 54.101 54.000 -0.024 0.000 0.844 416 D CB -0.092 40.696 40.800 -0.021 0.000 0.925 416 D HN 0.087 nan 8.370 nan 0.000 0.513 417 N N -0.667 118.018 118.700 -0.025 0.000 2.168 417 N HA 0.029 4.759 4.740 -0.016 0.000 0.216 417 N C 1.049 176.543 175.510 -0.026 0.000 1.259 417 N CA -0.119 52.917 53.050 -0.024 0.000 0.902 417 N CB 0.036 38.509 38.487 -0.024 0.000 1.079 417 N HN 0.219 nan 8.380 nan 0.000 0.507 418 c N 1.797 120.378 118.600 -0.031 0.000 2.170 418 c HA -0.267 4.293 4.570 -0.016 0.000 0.240 418 c C 2.215 176.291 174.090 -0.023 0.000 1.059 418 c CA 1.763 58.070 56.329 -0.036 0.000 1.810 418 c CB -1.157 41.326 42.510 -0.045 0.000 1.640 418 c HN 0.534 nan 8.230 nan 0.000 0.374 419 E N -0.385 119.812 120.200 -0.006 0.000 2.370 419 E HA -0.202 4.139 4.350 -0.016 0.000 0.205 419 E C 0.095 176.713 176.600 0.030 0.000 1.037 419 E CA 1.348 57.763 56.400 0.024 0.000 0.845 419 E CB -0.236 29.495 29.700 0.052 0.000 0.753 419 E HN 0.690 nan 8.360 nan 0.000 0.507 420 D N -0.131 120.272 120.400 0.005 0.000 2.772 420 D HA 0.124 4.755 4.640 -0.016 0.000 0.326 420 D C -1.168 175.101 176.300 -0.051 0.000 1.207 420 D CA 0.114 54.107 54.000 -0.011 0.000 0.777 420 D CB 1.091 41.882 40.800 -0.016 0.000 1.169 420 D HN -0.123 nan 8.370 nan 0.000 0.506 421 T N -0.521 114.009 114.554 -0.039 0.000 3.999 421 T HA 0.158 4.498 4.350 -0.016 0.000 0.257 421 T C -2.959 171.719 174.700 -0.037 0.000 0.606 421 T CA -0.865 61.205 62.100 -0.050 0.000 0.973 421 T CB 1.386 70.225 68.868 -0.047 0.000 1.182 421 T HN -0.143 nan 8.240 nan 0.000 0.494 422 P HA 0.294 nan 4.420 nan 0.000 0.267 422 P C 0.057 177.328 177.300 -0.048 0.000 1.205 422 P CA -0.046 63.052 63.100 -0.004 0.000 0.765 422 P CB 0.570 32.304 31.700 0.058 0.000 0.828 423 E N 1.380 121.530 120.200 -0.084 0.000 2.354 423 E HA 0.270 4.610 4.350 -0.016 0.000 0.269 423 E C 0.767 177.267 176.600 -0.167 0.000 1.036 423 E CA -0.310 56.017 56.400 -0.121 0.000 0.876 423 E CB 0.780 30.386 29.700 -0.156 0.000 1.009 423 E HN 0.421 nan 8.360 nan 0.000 0.416 424 A N 2.802 125.498 122.820 -0.206 0.000 2.044 424 A HA 0.433 4.743 4.320 -0.016 0.000 0.213 424 A C 0.890 178.215 177.584 -0.431 0.000 1.169 424 A CA 1.002 52.849 52.037 -0.316 0.000 0.724 424 A CB 0.143 18.963 19.000 -0.300 0.000 0.840 424 A HN 0.751 nan 8.150 nan 0.000 0.463 425 G N -1.624 106.944 108.800 -0.387 0.000 2.325 425 G HA2 0.241 4.191 3.960 -0.016 0.000 0.285 425 G HA3 0.241 4.191 3.960 -0.016 0.000 0.285 425 G C -0.479 174.183 174.900 -0.397 0.000 1.303 425 G CA -0.112 44.707 45.100 -0.467 0.000 0.970 425 G HN 1.141 nan 8.290 nan 0.000 0.490 426 Y N -1.360 118.785 120.300 -0.258 0.000 2.634 426 Y HA 0.697 5.237 4.550 -0.016 0.000 0.292 426 Y C 0.459 176.431 175.900 0.120 0.000 0.996 426 Y CA -2.752 55.336 58.100 -0.020 0.000 1.165 426 Y CB -1.030 37.479 38.460 0.081 0.000 1.194 426 Y HN 0.760 nan 8.280 nan 0.000 0.585 427 F N 0.920 120.846 119.950 -0.040 0.000 1.887 427 F HA -0.108 4.410 4.527 -0.016 0.000 0.178 427 F C 0.849 176.770 175.800 0.202 0.000 0.964 427 F CA 0.828 58.808 58.000 -0.034 0.000 0.583 427 F CB -0.569 38.332 39.000 -0.165 0.000 0.692 427 F HN 0.569 nan 8.300 nan 0.000 0.725 428 A N 4.254 127.272 122.820 0.331 0.000 2.289 428 A HA 0.720 5.030 4.320 -0.016 0.000 0.298 428 A C -0.250 177.526 177.584 0.321 0.000 1.208 428 A CA -0.167 52.076 52.037 0.342 0.000 0.845 428 A CB 0.637 19.807 19.000 0.283 0.000 1.125 428 A HN 1.230 nan 8.150 nan 0.000 0.517 429 V N -0.253 119.843 119.914 0.302 0.000 2.864 429 V HA 0.922 5.032 4.120 -0.016 0.000 0.314 429 V C 0.200 176.466 176.094 0.287 0.000 1.073 429 V CA -0.631 61.825 62.300 0.259 0.000 0.956 429 V CB 1.346 33.300 31.823 0.218 0.000 1.023 429 V HN 1.400 nan 8.190 nan 0.000 0.435 430 A N 2.917 125.898 122.820 0.268 0.000 2.292 430 A HA 0.847 5.158 4.320 -0.016 0.000 0.319 430 A C -0.419 177.237 177.584 0.118 0.000 1.206 430 A CA -0.576 51.637 52.037 0.293 0.000 0.835 430 A CB 1.096 20.377 19.000 0.469 0.000 1.164 430 A HN 1.163 nan 8.150 nan 0.000 0.505 431 V N 2.523 122.443 119.914 0.010 0.000 2.815 431 V HA 0.764 4.875 4.120 -0.016 0.000 0.314 431 V C 0.042 176.159 176.094 0.038 0.000 1.064 431 V CA -0.261 62.062 62.300 0.038 0.000 0.952 431 V CB 1.552 33.382 31.823 0.012 0.000 1.020 431 V HN 1.264 nan 8.190 nan 0.000 0.439 432 V N 0.393 120.389 119.914 0.136 0.000 3.258 432 V HA 0.620 4.730 4.120 -0.016 0.000 0.299 432 V C -1.073 175.180 176.094 0.266 0.000 1.376 432 V CA -1.299 61.094 62.300 0.155 0.000 1.063 432 V CB 2.110 33.997 31.823 0.106 0.000 1.103 432 V HN 0.736 nan 8.190 nan 0.000 0.451 433 K N 0.882 121.401 120.400 0.199 0.000 2.201 433 K HA 0.372 4.682 4.320 -0.016 0.000 0.278 433 K C 0.686 177.291 176.600 0.010 0.000 1.027 433 K CA -0.497 55.842 56.287 0.087 0.000 0.909 433 K CB 1.720 34.232 32.500 0.019 0.000 1.062 433 K HN 0.803 nan 8.250 nan 0.000 0.465 434 K N 1.274 121.648 120.400 -0.045 0.000 2.286 434 K HA -0.145 4.165 4.320 -0.016 0.000 0.203 434 K C 0.705 177.290 176.600 -0.026 0.000 1.045 434 K CA 1.634 57.907 56.287 -0.024 0.000 0.935 434 K CB 0.087 32.560 32.500 -0.045 0.000 0.737 434 K HN 0.563 nan 8.250 nan 0.000 0.460 435 S N -0.479 115.191 115.700 -0.050 0.000 2.677 435 S HA 0.371 4.831 4.470 -0.016 0.000 0.246 435 S C -0.069 174.524 174.600 -0.012 0.000 1.005 435 S CA -0.486 57.694 58.200 -0.034 0.000 1.062 435 S CB 0.654 63.822 63.200 -0.053 0.000 0.778 435 S HN 0.294 nan 8.310 nan 0.000 0.461 436 A N 0.921 123.744 122.820 0.005 0.000 2.337 436 A HA 0.713 5.023 4.320 -0.016 0.000 0.329 436 A C 0.229 177.825 177.584 0.021 0.000 1.146 436 A CA -0.668 51.380 52.037 0.019 0.000 0.800 436 A CB 0.933 19.955 19.000 0.037 0.000 1.220 436 A HN 0.272 nan 8.150 nan 0.000 0.472 437 S N 2.471 118.182 115.700 0.019 0.000 2.465 437 S HA 0.162 4.622 4.470 -0.016 0.000 0.307 437 S C 0.161 174.776 174.600 0.026 0.000 1.187 437 S CA 0.171 58.382 58.200 0.018 0.000 1.141 437 S CB -0.347 62.861 63.200 0.012 0.000 1.108 437 S HN 0.738 nan 8.310 nan 0.000 0.525 438 D N 0.674 121.091 120.400 0.028 0.000 3.027 438 D HA -0.216 4.415 4.640 -0.016 0.000 0.224 438 D C 0.003 176.333 176.300 0.050 0.000 1.193 438 D CA 0.551 54.572 54.000 0.035 0.000 0.858 438 D CB -0.992 39.825 40.800 0.028 0.000 1.104 438 D HN 0.503 nan 8.370 nan 0.000 0.406 439 L N 1.156 122.413 121.223 0.056 0.000 2.706 439 L HA -0.073 4.257 4.340 -0.016 0.000 0.282 439 L C 1.366 178.301 176.870 0.108 0.000 1.219 439 L CA 1.125 56.011 54.840 0.078 0.000 0.935 439 L CB 0.132 42.239 42.059 0.082 0.000 1.204 439 L HN 0.158 nan 8.230 nan 0.000 0.491 440 T N -0.632 113.999 114.554 0.128 0.000 2.901 440 T HA 0.140 4.480 4.350 -0.016 0.000 0.293 440 T C 0.675 175.532 174.700 0.263 0.000 1.084 440 T CA -0.833 61.374 62.100 0.180 0.000 1.008 440 T CB 1.273 70.227 68.868 0.143 0.000 1.170 440 T HN 0.741 nan 8.240 nan 0.000 0.509 441 W N 2.094 123.457 121.300 0.105 0.000 2.274 441 W HA -0.237 4.413 4.660 -0.017 0.000 0.333 441 W C 1.056 177.658 176.519 0.139 0.000 1.290 441 W CA 2.155 59.583 57.345 0.137 0.000 1.208 441 W CB -0.329 29.198 29.460 0.111 0.000 1.155 441 W HN 0.879 nan 8.180 nan 0.000 0.462 442 D N 0.073 120.464 120.400 -0.016 0.000 2.370 442 D HA -0.158 4.472 4.640 -0.016 0.000 0.256 442 D C 0.773 177.029 176.300 -0.073 0.000 1.197 442 D CA 0.827 54.730 54.000 -0.162 0.000 0.922 442 D CB -1.121 39.659 40.800 -0.032 0.000 0.911 442 D HN 0.239 nan 8.370 nan 0.000 0.517 443 N N -0.323 118.359 118.700 -0.029 0.000 2.257 443 N HA -0.018 4.712 4.740 -0.016 0.000 0.200 443 N C 1.305 176.797 175.510 -0.029 0.000 1.163 443 N CA -0.148 52.897 53.050 -0.009 0.000 0.891 443 N CB 0.004 38.512 38.487 0.035 0.000 1.067 443 N HN -0.086 nan 8.380 nan 0.000 0.497 444 L N 1.394 122.612 121.223 -0.009 0.000 2.197 444 L HA -0.119 4.211 4.340 -0.016 0.000 0.215 444 L C 1.031 177.712 176.870 -0.315 0.000 1.095 444 L CA 1.166 56.012 54.840 0.011 0.000 0.764 444 L CB -0.996 41.185 42.059 0.204 0.000 0.897 444 L HN 0.245 nan 8.230 nan 0.000 0.436 445 K N 0.045 120.160 120.400 -0.476 0.000 2.559 445 K HA 0.078 4.388 4.320 -0.016 0.000 0.279 445 K C 1.349 177.608 176.600 -0.568 0.000 0.967 445 K CA 0.892 56.611 56.287 -0.947 0.000 1.000 445 K CB 0.006 32.240 32.500 -0.444 0.000 0.890 445 K HN 0.258 nan 8.250 nan 0.000 0.501 446 G N 1.687 110.135 108.800 -0.586 0.000 2.200 446 G HA2 -0.321 3.629 3.960 -0.016 0.000 0.268 446 G HA3 -0.321 3.629 3.960 -0.016 0.000 0.268 446 G C -0.097 174.744 174.900 -0.098 0.000 0.986 446 G CA 1.132 46.083 45.100 -0.248 0.000 0.677 446 G HN 0.578 nan 8.290 nan 0.000 0.532 447 K N 0.037 120.407 120.400 -0.051 0.000 2.179 447 K HA 0.650 4.960 4.320 -0.016 0.000 0.238 447 K C 0.749 177.489 176.600 0.233 0.000 1.033 447 K CA -0.253 56.101 56.287 0.111 0.000 0.926 447 K CB 0.384 32.978 32.500 0.156 0.000 1.151 447 K HN 0.187 nan 8.250 nan 0.000 0.492 448 K N 0.697 121.162 120.400 0.108 0.000 2.213 448 K HA 0.318 4.628 4.320 -0.016 0.000 0.270 448 K C -0.717 175.780 176.600 -0.171 0.000 1.002 448 K CA -0.469 55.819 56.287 0.002 0.000 0.868 448 K CB 1.396 33.878 32.500 -0.030 0.000 1.093 448 K HN 0.704 nan 8.250 nan 0.000 0.454 449 S N 0.727 116.186 115.700 -0.402 0.000 2.638 449 S HA 0.549 5.010 4.470 -0.016 0.000 0.298 449 S C -0.420 173.857 174.600 -0.539 0.000 1.111 449 S CA -0.827 56.944 58.200 -0.715 0.000 1.027 449 S CB 1.246 63.525 63.200 -1.536 0.000 1.064 449 S HN 0.580 nan 8.310 nan 0.000 0.525 450 c N 2.975 121.185 118.600 -0.651 0.000 2.381 450 c HA 0.615 5.176 4.570 -0.016 0.000 0.328 450 c C -0.569 173.263 174.090 -0.430 0.000 1.190 450 c CA -0.553 55.508 56.329 -0.446 0.000 1.369 450 c CB -0.297 42.001 42.510 -0.354 0.000 2.029 450 c HN 0.900 nan 8.230 nan 0.000 0.448 451 H N 1.074 120.187 119.070 0.072 0.000 2.621 451 H HA 0.315 4.861 4.556 -0.016 0.000 0.360 451 H C 1.030 176.372 175.328 0.024 0.000 1.163 451 H CA -0.086 56.066 56.048 0.174 0.000 1.194 451 H CB 1.843 31.800 29.762 0.325 0.000 1.649 451 H HN 0.648 nan 8.280 nan 0.000 0.532 452 T N -0.683 113.917 114.554 0.077 0.000 2.915 452 T HA 0.306 4.646 4.350 -0.016 0.000 0.269 452 T C 0.729 175.302 174.700 -0.211 0.000 1.071 452 T CA 0.576 62.552 62.100 -0.207 0.000 1.132 452 T CB 0.190 68.777 68.868 -0.469 0.000 0.878 452 T HN 0.814 nan 8.240 nan 0.000 0.479 453 A N 0.200 122.982 122.820 -0.064 0.000 2.612 453 A HA 0.457 4.767 4.320 -0.016 0.000 0.301 453 A C -0.299 177.126 177.584 -0.265 0.000 0.918 453 A CA -0.690 51.293 52.037 -0.090 0.000 0.684 453 A CB -0.211 18.784 19.000 -0.007 0.000 1.217 453 A HN 1.246 nan 8.150 nan 0.000 0.392 454 V N 1.030 120.630 119.914 -0.523 0.000 3.032 454 V HA 0.565 4.675 4.120 -0.016 0.000 0.307 454 V C 1.669 177.409 176.094 -0.589 0.000 1.097 454 V CA 1.123 62.786 62.300 -1.061 0.000 1.191 454 V CB 0.588 31.826 31.823 -0.975 0.000 0.964 454 V HN 3.026 nan 8.190 nan 0.000 0.494 455 G N 2.826 111.265 108.800 -0.602 0.000 2.435 455 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.245 455 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.245 455 G C 0.598 175.490 174.900 -0.012 0.000 1.073 455 G CA 0.591 45.594 45.100 -0.161 0.000 0.638 455 G HN 1.003 nan 8.290 nan 0.000 0.521 456 R N 0.877 121.365 120.500 -0.020 0.000 2.734 456 R HA 0.403 4.733 4.340 -0.016 0.000 0.266 456 R C 1.821 178.205 176.300 0.139 0.000 1.044 456 R CA 0.554 56.685 56.100 0.053 0.000 1.128 456 R CB 0.261 30.552 30.300 -0.015 0.000 1.010 456 R HN 0.331 nan 8.270 nan 0.000 0.461 457 T N 1.488 116.140 114.554 0.162 0.000 2.564 457 T HA -0.196 4.144 4.350 -0.016 0.000 0.259 457 T C 1.868 176.705 174.700 0.229 0.000 1.087 457 T CA 1.501 63.725 62.100 0.206 0.000 1.184 457 T CB -0.338 68.692 68.868 0.270 0.000 0.864 457 T HN 0.743 nan 8.240 nan 0.000 0.403 458 A N 1.180 124.192 122.820 0.320 0.000 1.933 458 A HA 0.136 4.447 4.320 -0.016 0.000 0.218 458 A C 2.417 180.172 177.584 0.284 0.000 1.175 458 A CA 1.770 54.028 52.037 0.368 0.000 0.628 458 A CB -1.118 18.246 19.000 0.607 0.000 0.814 458 A HN 0.568 nan 8.150 nan 0.000 0.444 459 G N -3.650 105.277 108.800 0.211 0.000 3.088 459 G HA2 0.215 4.165 3.960 -0.016 0.000 0.217 459 G HA3 0.215 4.165 3.960 -0.016 0.000 0.217 459 G C 0.879 176.013 174.900 0.391 0.000 1.159 459 G CA 0.520 45.795 45.100 0.291 0.000 0.760 459 G HN 0.599 nan 8.290 nan 0.000 0.550 460 W N -0.353 120.927 121.300 -0.033 0.000 4.565 460 W HA 0.024 4.674 4.660 -0.017 0.000 0.169 460 W C 1.152 177.542 176.519 -0.216 0.000 3.393 460 W CA 0.153 57.392 57.345 -0.177 0.000 1.387 460 W CB -0.475 28.860 29.460 -0.207 0.000 1.999 460 W HN 0.020 nan 8.180 nan 0.000 0.487 461 N N 1.862 120.577 118.700 0.024 0.000 2.064 461 N HA -0.269 4.462 4.740 -0.016 0.000 0.200 461 N C 1.626 177.005 175.510 -0.218 0.000 1.028 461 N CA 2.908 55.874 53.050 -0.141 0.000 0.880 461 N CB -1.072 37.393 38.487 -0.037 0.000 1.062 461 N HN 0.273 nan 8.380 nan 0.000 0.454 462 I N 1.455 121.963 120.570 -0.104 0.000 2.090 462 I HA -0.191 3.969 4.170 -0.016 0.000 0.236 462 I C -0.572 175.461 176.117 -0.140 0.000 1.064 462 I CA 1.265 62.513 61.300 -0.087 0.000 1.324 462 I CB -1.429 36.597 38.000 0.043 0.000 1.044 462 I HN 0.188 nan 8.210 nan 0.000 0.399 463 P HA -0.197 nan 4.420 nan 0.000 0.213 463 P C 1.728 178.853 177.300 -0.291 0.000 1.170 463 P CA 1.697 64.612 63.100 -0.307 0.000 0.893 463 P CB -0.182 30.943 31.700 -0.958 0.000 0.784 464 M N -0.035 119.227 119.600 -0.563 0.000 2.346 464 M HA -0.028 4.442 4.480 -0.016 0.000 0.263 464 M C 2.069 178.125 176.300 -0.407 0.000 1.064 464 M CA 1.281 56.164 55.300 -0.695 0.000 1.083 464 M CB -1.908 29.735 32.600 -1.595 0.000 1.399 464 M HN -0.009 nan 8.290 nan 0.000 0.435 465 G N -1.342 107.274 108.800 -0.307 0.000 2.426 465 G HA2 -0.044 3.906 3.960 -0.016 0.000 0.214 465 G HA3 -0.044 3.906 3.960 -0.016 0.000 0.214 465 G C 1.255 176.137 174.900 -0.031 0.000 1.156 465 G CA 0.188 45.180 45.100 -0.179 0.000 0.802 465 G HN 0.336 nan 8.290 nan 0.000 0.534 466 L N 0.574 121.818 121.223 0.034 0.000 2.131 466 L HA 0.265 4.595 4.340 -0.016 0.000 0.206 466 L C 2.694 179.666 176.870 0.170 0.000 1.087 466 L CA 0.744 55.682 54.840 0.163 0.000 0.767 466 L CB -1.055 41.176 42.059 0.287 0.000 0.917 466 L HN 0.159 nan 8.230 nan 0.000 0.441 467 L N -1.885 119.381 121.223 0.072 0.000 2.450 467 L HA -0.246 4.085 4.340 -0.016 0.000 0.224 467 L C 2.418 179.145 176.870 -0.239 0.000 1.149 467 L CA 0.668 55.371 54.840 -0.228 0.000 0.816 467 L CB -0.660 41.107 42.059 -0.486 0.000 0.932 467 L HN 0.250 nan 8.230 nan 0.000 0.449 468 Y N 1.462 121.660 120.300 -0.171 0.000 2.207 468 Y HA -0.265 4.275 4.550 -0.016 0.000 0.287 468 Y C 1.889 177.702 175.900 -0.145 0.000 1.156 468 Y CA 1.789 59.792 58.100 -0.160 0.000 1.182 468 Y CB -0.319 38.098 38.460 -0.071 0.000 0.979 468 Y HN 0.222 nan 8.280 nan 0.000 0.521 469 N N 0.360 119.038 118.700 -0.037 0.000 2.626 469 N HA -0.049 4.681 4.740 -0.016 0.000 0.193 469 N C -0.317 175.098 175.510 -0.158 0.000 1.213 469 N CA 0.622 53.627 53.050 -0.074 0.000 0.914 469 N CB -0.041 38.469 38.487 0.039 0.000 0.994 469 N HN 0.264 nan 8.380 nan 0.000 0.447 470 K N 0.631 120.880 120.400 -0.251 0.000 3.237 470 K HA 0.288 4.598 4.320 -0.016 0.000 0.197 470 K C -0.046 176.401 176.600 -0.254 0.000 1.133 470 K CA 0.063 56.217 56.287 -0.222 0.000 0.944 470 K CB 0.429 32.788 32.500 -0.234 0.000 0.952 470 K HN 0.198 nan 8.250 nan 0.000 0.515 471 I N -4.918 115.482 120.570 -0.284 0.000 3.135 471 I HA 0.000 4.160 4.170 -0.016 0.000 0.253 471 I C -1.045 174.951 176.117 -0.202 0.000 1.015 471 I CA -0.662 60.532 61.300 -0.176 0.000 1.549 471 I CB -0.144 37.743 38.000 -0.187 0.000 2.177 471 I HN 0.033 nan 8.210 nan 0.000 0.329 472 N N 2.485 120.833 118.700 -0.587 0.000 2.846 472 N HA -0.125 4.605 4.740 -0.016 0.000 0.249 472 N C -0.780 174.640 175.510 -0.150 0.000 1.090 472 N CA 1.389 54.090 53.050 -0.583 0.000 0.674 472 N CB -1.298 37.028 38.487 -0.268 0.000 0.938 472 N HN 1.039 nan 8.380 nan 0.000 0.559 473 H N -4.942 113.908 119.070 -0.366 0.000 3.043 473 H HA 0.472 5.018 4.556 -0.016 0.000 0.317 473 H C -0.407 174.774 175.328 -0.244 0.000 1.321 473 H CA -1.035 54.910 56.048 -0.170 0.000 1.243 473 H CB 0.208 29.869 29.762 -0.170 0.000 1.924 473 H HN 0.015 nan 8.280 nan 0.000 0.527 474 c N 1.399 119.842 118.600 -0.262 0.000 2.673 474 c HA 0.187 4.747 4.570 -0.016 0.000 0.274 474 c C 0.769 174.571 174.090 -0.479 0.000 1.276 474 c CA -0.266 55.817 56.329 -0.410 0.000 1.701 474 c CB -1.595 40.937 42.510 0.037 0.000 1.836 474 c HN 0.535 nan 8.230 nan 0.000 0.596 475 R N 0.822 121.059 120.500 -0.438 0.000 2.893 475 R HA 0.170 4.500 4.340 -0.016 0.000 0.243 475 R C 0.115 176.282 176.300 -0.221 0.000 1.481 475 R CA -0.109 55.921 56.100 -0.117 0.000 1.250 475 R CB -0.207 30.176 30.300 0.139 0.000 1.213 475 R HN 0.424 nan 8.270 nan 0.000 0.609 476 F N 1.190 121.165 119.950 0.041 0.000 2.325 476 F HA -0.134 4.383 4.527 -0.017 0.000 0.299 476 F C 2.027 177.992 175.800 0.276 0.000 1.090 476 F CA 0.896 58.950 58.000 0.090 0.000 1.392 476 F CB -0.019 39.035 39.000 0.090 0.000 1.053 476 F HN 0.413 nan 8.300 nan 0.000 0.521 477 D N 0.837 121.501 120.400 0.440 0.000 2.263 477 D HA -0.213 4.417 4.640 -0.016 0.000 0.208 477 D C 0.524 177.018 176.300 0.323 0.000 0.971 477 D CA 0.935 55.170 54.000 0.391 0.000 0.867 477 D CB -1.058 39.916 40.800 0.289 0.000 0.929 477 D HN 0.559 nan 8.370 nan 0.000 0.492 478 E N -1.230 119.132 120.200 0.270 0.000 2.663 478 E HA 0.271 4.611 4.350 -0.016 0.000 0.240 478 E C 0.066 176.806 176.600 0.234 0.000 1.227 478 E CA -0.626 55.903 56.400 0.214 0.000 1.528 478 E CB -0.436 29.364 29.700 0.167 0.000 1.472 478 E HN 0.361 nan 8.360 nan 0.000 0.433 479 F N -0.063 119.927 119.950 0.067 0.000 2.570 479 F HA 0.384 4.902 4.527 -0.016 0.000 0.290 479 F C -0.500 175.206 175.800 -0.157 0.000 0.910 479 F CA -0.529 57.410 58.000 -0.102 0.000 1.119 479 F CB 0.805 39.661 39.000 -0.239 0.000 0.922 479 F HN -0.053 nan 8.300 nan 0.000 0.703 480 F N 2.056 122.039 119.950 0.054 0.000 2.394 480 F HA 0.258 4.775 4.527 -0.016 0.000 0.340 480 F C 1.834 177.631 175.800 -0.005 0.000 1.105 480 F CA 0.002 57.980 58.000 -0.036 0.000 1.124 480 F CB 1.482 40.605 39.000 0.204 0.000 1.145 480 F HN 0.085 nan 8.300 nan 0.000 0.505 481 S N 0.751 116.537 115.700 0.144 0.000 2.359 481 S HA -0.148 4.312 4.470 -0.016 0.000 0.224 481 S C 0.437 175.116 174.600 0.131 0.000 1.035 481 S CA 1.300 59.553 58.200 0.089 0.000 1.018 481 S CB -0.164 63.065 63.200 0.048 0.000 0.876 481 S HN 0.778 nan 8.310 nan 0.000 0.448 482 E N -1.541 118.755 120.200 0.159 0.000 2.429 482 E HA 0.572 4.912 4.350 -0.016 0.000 0.280 482 E C -0.809 175.849 176.600 0.097 0.000 1.068 482 E CA -0.331 56.146 56.400 0.127 0.000 0.837 482 E CB 1.303 31.047 29.700 0.074 0.000 1.357 482 E HN 0.480 nan 8.360 nan 0.000 0.455 483 G N -0.354 108.490 108.800 0.074 0.000 2.328 483 G HA2 0.332 4.283 3.960 -0.016 0.000 0.295 483 G HA3 0.332 4.283 3.960 -0.016 0.000 0.295 483 G C -1.775 173.162 174.900 0.061 0.000 1.413 483 G CA -0.253 44.855 45.100 0.013 0.000 0.817 483 G HN 0.596 nan 8.290 nan 0.000 0.546 484 c N 1.249 119.868 118.600 0.032 0.000 2.362 484 c HA 0.811 5.371 4.570 -0.016 0.000 0.309 484 c C 0.595 174.772 174.090 0.144 0.000 1.110 484 c CA 0.333 56.714 56.329 0.087 0.000 1.485 484 c CB -0.880 41.677 42.510 0.079 0.000 1.949 484 c HN 1.494 nan 8.230 nan 0.000 0.419 485 A N 7.419 130.338 122.820 0.165 0.000 2.644 485 A HA 0.635 4.945 4.320 -0.016 0.000 0.343 485 A C -2.629 174.952 177.584 -0.005 0.000 1.324 485 A CA -1.253 50.855 52.037 0.118 0.000 0.846 485 A CB 0.075 19.110 19.000 0.058 0.000 1.128 485 A HN 0.697 nan 8.150 nan 0.000 0.484 486 P HA 0.135 nan 4.420 nan 0.000 0.253 486 P C 1.185 178.459 177.300 -0.043 0.000 1.159 486 P CA 2.296 65.430 63.100 0.057 0.000 0.779 486 P CB 0.371 32.210 31.700 0.233 0.000 0.745 487 G N 1.739 110.498 108.800 -0.067 0.000 2.380 487 G HA2 -0.177 3.773 3.960 -0.016 0.000 0.197 487 G HA3 -0.177 3.773 3.960 -0.016 0.000 0.197 487 G C 0.496 175.320 174.900 -0.125 0.000 1.001 487 G CA -0.161 44.871 45.100 -0.113 0.000 0.668 487 G HN 0.509 nan 8.290 nan 0.000 0.483 488 S N 0.975 116.600 115.700 -0.125 0.000 2.612 488 S HA 0.409 4.870 4.470 -0.016 0.000 0.253 488 S C 0.588 175.175 174.600 -0.021 0.000 1.346 488 S CA -0.060 58.094 58.200 -0.076 0.000 0.976 488 S CB 0.577 63.764 63.200 -0.023 0.000 0.949 488 S HN 0.466 nan 8.310 nan 0.000 0.584 489 K N 1.452 121.860 120.400 0.013 0.000 2.448 489 K HA 0.056 4.366 4.320 -0.016 0.000 0.278 489 K C 0.987 177.601 176.600 0.025 0.000 1.009 489 K CA -0.340 55.960 56.287 0.021 0.000 0.995 489 K CB 0.319 32.842 32.500 0.038 0.000 0.917 489 K HN 0.372 nan 8.250 nan 0.000 0.481 490 K N 2.103 122.513 120.400 0.016 0.000 2.366 490 K HA -0.210 4.100 4.320 -0.016 0.000 0.202 490 K C 0.998 177.615 176.600 0.028 0.000 1.045 490 K CA 1.651 57.948 56.287 0.017 0.000 0.934 490 K CB -0.094 32.412 32.500 0.009 0.000 0.746 490 K HN 0.717 nan 8.250 nan 0.000 0.470 491 D N -0.787 119.634 120.400 0.036 0.000 2.431 491 D HA -0.044 4.586 4.640 -0.016 0.000 0.227 491 D C 0.887 177.223 176.300 0.059 0.000 1.030 491 D CA -0.056 53.970 54.000 0.043 0.000 0.897 491 D CB -0.477 40.346 40.800 0.039 0.000 1.058 491 D HN -0.053 nan 8.370 nan 0.000 0.500 492 S N 0.365 116.108 115.700 0.070 0.000 2.540 492 S HA -0.104 4.356 4.470 -0.016 0.000 0.272 492 S C 1.494 176.159 174.600 0.109 0.000 1.357 492 S CA 0.570 58.829 58.200 0.098 0.000 1.011 492 S CB 0.895 64.164 63.200 0.116 0.000 0.852 492 S HN 0.238 nan 8.310 nan 0.000 0.535 493 S N 2.007 117.790 115.700 0.137 0.000 2.447 493 S HA -0.000 4.460 4.470 -0.016 0.000 0.233 493 S C 1.606 176.302 174.600 0.161 0.000 1.006 493 S CA 1.184 59.471 58.200 0.145 0.000 0.957 493 S CB -0.737 62.568 63.200 0.175 0.000 0.773 493 S HN 0.658 nan 8.310 nan 0.000 0.507 494 L N 0.166 121.501 121.223 0.187 0.000 2.552 494 L HA 0.079 4.409 4.340 -0.016 0.000 0.227 494 L C 1.965 178.913 176.870 0.130 0.000 1.146 494 L CA 0.191 55.149 54.840 0.197 0.000 0.858 494 L CB -0.389 41.810 42.059 0.234 0.000 0.969 494 L HN 0.461 nan 8.230 nan 0.000 0.451 495 c N -0.914 117.747 118.600 0.102 0.000 3.019 495 c HA 0.046 4.606 4.570 -0.016 0.000 0.295 495 c C 2.290 176.425 174.090 0.076 0.000 1.256 495 c CA -0.250 56.125 56.329 0.077 0.000 1.706 495 c CB -0.117 42.426 42.510 0.055 0.000 2.153 495 c HN 0.345 nan 8.230 nan 0.000 0.618 496 K N 0.772 121.219 120.400 0.079 0.000 2.589 496 K HA 0.139 4.449 4.320 -0.016 0.000 0.192 496 K C 0.926 177.569 176.600 0.072 0.000 1.029 496 K CA 0.641 56.969 56.287 0.069 0.000 1.031 496 K CB 0.058 32.598 32.500 0.066 0.000 0.821 496 K HN 0.512 nan 8.250 nan 0.000 0.502 497 L N -0.382 120.895 121.223 0.089 0.000 2.966 497 L HA 0.164 4.494 4.340 -0.016 0.000 0.262 497 L C -0.139 176.876 176.870 0.243 0.000 1.165 497 L CA -0.347 54.558 54.840 0.108 0.000 0.978 497 L CB 0.926 43.001 42.059 0.026 0.000 1.337 497 L HN 0.053 nan 8.230 nan 0.000 0.563 498 c N 1.944 120.661 118.600 0.196 0.000 2.435 498 c HA 0.333 4.893 4.570 -0.016 0.000 0.375 498 c C 1.231 175.338 174.090 0.028 0.000 1.281 498 c CA -0.732 55.727 56.329 0.215 0.000 1.963 498 c CB 0.222 42.806 42.510 0.124 0.000 2.490 498 c HN 0.394 nan 8.230 nan 0.000 0.557 499 M N 2.617 122.088 119.600 -0.214 0.000 2.219 499 M HA 0.626 5.096 4.480 -0.016 0.000 0.203 499 M C 0.833 177.011 176.300 -0.204 0.000 1.009 499 M CA 0.521 55.639 55.300 -0.302 0.000 1.681 499 M CB -0.697 31.532 32.600 -0.618 0.000 1.077 499 M HN 0.807 nan 8.290 nan 0.000 0.827 500 G N 2.185 110.862 108.800 -0.205 0.000 2.402 500 G HA2 -0.108 3.842 3.960 -0.016 0.000 0.206 500 G HA3 -0.108 3.842 3.960 -0.016 0.000 0.206 500 G C -0.172 174.675 174.900 -0.089 0.000 0.637 500 G CA 0.280 45.300 45.100 -0.134 0.000 0.974 500 G HN 1.099 nan 8.290 nan 0.000 0.308 501 S N 2.220 117.878 115.700 -0.071 0.000 2.713 501 S HA 1.006 5.466 4.470 -0.016 0.000 0.277 501 S C 1.269 175.845 174.600 -0.041 0.000 1.168 501 S CA 0.474 58.645 58.200 -0.049 0.000 0.994 501 S CB 2.257 65.433 63.200 -0.040 0.000 1.054 501 S HN 2.786 nan 8.310 nan 0.000 0.555 502 G N 0.011 108.792 108.800 -0.031 0.000 2.516 502 G HA2 -0.187 3.763 3.960 -0.016 0.000 0.220 502 G HA3 -0.187 3.763 3.960 -0.016 0.000 0.220 502 G C 0.305 175.190 174.900 -0.026 0.000 1.165 502 G CA -0.135 44.949 45.100 -0.027 0.000 1.013 502 G HN 0.897 nan 8.290 nan 0.000 0.590 503 L N 1.846 123.052 121.223 -0.028 0.000 2.179 503 L HA 0.143 4.474 4.340 -0.016 0.000 0.208 503 L C 1.702 178.550 176.870 -0.036 0.000 1.096 503 L CA 1.272 56.095 54.840 -0.028 0.000 0.779 503 L CB -0.363 41.680 42.059 -0.027 0.000 0.922 503 L HN 0.612 nan 8.230 nan 0.000 0.443 504 N N 1.362 120.036 118.700 -0.045 0.000 2.802 504 N HA 0.101 4.831 4.740 -0.016 0.000 0.288 504 N C -0.319 175.160 175.510 -0.053 0.000 1.268 504 N CA -0.132 52.884 53.050 -0.057 0.000 1.035 504 N CB 0.516 38.960 38.487 -0.072 0.000 1.353 504 N HN 0.143 nan 8.380 nan 0.000 0.522 505 L N 0.496 121.696 121.223 -0.039 0.000 2.261 505 L HA 0.210 4.541 4.340 -0.016 0.000 0.289 505 L C 0.652 177.512 176.870 -0.017 0.000 1.059 505 L CA 0.044 54.866 54.840 -0.030 0.000 0.816 505 L CB 0.340 42.387 42.059 -0.020 0.000 1.191 505 L HN 0.487 nan 8.230 nan 0.000 0.431 506 c N 3.254 121.850 118.600 -0.007 0.000 4.549 506 c HA -0.137 4.423 4.570 -0.016 0.000 0.290 506 c C 0.390 174.476 174.090 -0.008 0.000 1.328 506 c CA 0.094 56.432 56.329 0.015 0.000 2.002 506 c CB -2.302 40.221 42.510 0.021 0.000 1.238 506 c HN 0.881 nan 8.230 nan 0.000 0.780 507 E N 1.317 121.494 120.200 -0.038 0.000 2.231 507 E HA 0.333 4.673 4.350 -0.016 0.000 0.277 507 E C -1.698 174.820 176.600 -0.136 0.000 0.999 507 E CA -1.537 54.815 56.400 -0.081 0.000 0.827 507 E CB 1.089 30.726 29.700 -0.104 0.000 1.101 507 E HN 0.376 nan 8.360 nan 0.000 0.393 508 P HA -0.011 nan 4.420 nan 0.000 0.249 508 P C -0.903 175.839 177.300 -0.929 0.000 1.686 508 P CA 0.124 63.086 63.100 -0.230 0.000 0.873 508 P CB -0.519 31.172 31.700 -0.015 0.000 1.828 509 N N -1.051 116.999 118.700 -1.084 0.000 2.416 509 N HA 0.110 4.840 4.740 -0.016 0.000 0.276 509 N C 0.603 175.668 175.510 -0.742 0.000 1.261 509 N CA -1.015 51.433 53.050 -1.002 0.000 0.790 509 N CB 0.027 38.267 38.487 -0.411 0.000 1.554 509 N HN -0.317 nan 8.380 nan 0.000 0.481 510 N N 0.422 118.906 118.700 -0.360 0.000 2.493 510 N HA -0.252 4.478 4.740 -0.016 0.000 0.191 510 N C 0.441 175.929 175.510 -0.037 0.000 1.041 510 N CA 1.082 54.122 53.050 -0.016 0.000 0.904 510 N CB -0.100 38.430 38.487 0.072 0.000 0.948 510 N HN 0.611 nan 8.380 nan 0.000 0.446 511 K N -0.617 119.721 120.400 -0.103 0.000 2.504 511 K HA -0.043 4.267 4.320 -0.016 0.000 0.195 511 K C 0.094 176.647 176.600 -0.080 0.000 1.036 511 K CA 0.475 56.716 56.287 -0.077 0.000 0.984 511 K CB 0.055 32.505 32.500 -0.083 0.000 0.788 511 K HN 0.252 nan 8.250 nan 0.000 0.488 512 E N 0.587 120.739 120.200 -0.081 0.000 2.028 512 E HA 0.116 4.457 4.350 -0.016 0.000 0.266 512 E C 0.867 177.466 176.600 -0.002 0.000 0.962 512 E CA -0.392 55.979 56.400 -0.048 0.000 0.784 512 E CB 0.671 30.358 29.700 -0.021 0.000 1.114 512 E HN 0.171 nan 8.360 nan 0.000 0.414 513 G N 3.750 112.481 108.800 -0.115 0.000 2.545 513 G HA2 -0.307 3.643 3.960 -0.016 0.000 0.222 513 G HA3 -0.307 3.643 3.960 -0.016 0.000 0.222 513 G C 0.564 175.431 174.900 -0.055 0.000 1.126 513 G CA 0.846 45.849 45.100 -0.162 0.000 0.754 513 G HN 0.577 nan 8.290 nan 0.000 0.583 514 Y N -0.679 119.586 120.300 -0.059 0.000 2.470 514 Y HA 0.320 4.860 4.550 -0.016 0.000 0.302 514 Y C 0.395 176.298 175.900 0.005 0.000 1.194 514 Y CA -1.907 56.148 58.100 -0.075 0.000 1.271 514 Y CB -1.058 37.353 38.460 -0.081 0.000 1.092 514 Y HN 0.301 nan 8.280 nan 0.000 0.513 515 Y N 0.607 120.948 120.300 0.067 0.000 2.308 515 Y HA 0.558 5.098 4.550 -0.017 0.000 0.329 515 Y C 0.719 176.625 175.900 0.010 0.000 1.111 515 Y CA 0.144 58.257 58.100 0.022 0.000 1.179 515 Y CB 0.605 39.063 38.460 -0.003 0.000 1.201 515 Y HN 0.313 nan 8.280 nan 0.000 0.483 516 G N 3.783 112.061 108.800 -0.869 0.000 2.728 516 G HA2 -0.317 3.634 3.960 -0.016 0.000 0.294 516 G HA3 -0.317 3.634 3.960 -0.016 0.000 0.294 516 G C -0.236 174.453 174.900 -0.351 0.000 1.342 516 G CA -0.006 44.644 45.100 -0.750 0.000 0.866 516 G HN 0.790 nan 8.290 nan 0.000 0.534 517 Y N 0.699 120.912 120.300 -0.146 0.000 2.070 517 Y HA -0.158 4.382 4.550 -0.016 0.000 0.280 517 Y C 3.466 179.380 175.900 0.023 0.000 1.148 517 Y CA 3.281 61.342 58.100 -0.065 0.000 1.125 517 Y CB -0.745 37.654 38.460 -0.101 0.000 0.975 517 Y HN 0.834 nan 8.280 nan 0.000 0.492 518 T N -2.667 112.027 114.554 0.234 0.000 2.788 518 T HA -0.147 4.193 4.350 -0.016 0.000 0.268 518 T C 2.219 177.077 174.700 0.262 0.000 1.044 518 T CA 1.141 63.433 62.100 0.319 0.000 1.139 518 T CB -1.250 67.813 68.868 0.325 0.000 0.867 518 T HN 0.446 nan 8.240 nan 0.000 0.454 519 G N 1.235 110.108 108.800 0.122 0.000 2.432 519 G HA2 0.072 4.022 3.960 -0.016 0.000 0.219 519 G HA3 0.072 4.022 3.960 -0.016 0.000 0.219 519 G C 1.798 176.706 174.900 0.014 0.000 1.135 519 G CA 0.690 45.825 45.100 0.057 0.000 0.767 519 G HN 0.742 nan 8.290 nan 0.000 0.550 520 A N -0.151 122.670 122.820 0.001 0.000 2.072 520 A HA 0.289 4.599 4.320 -0.016 0.000 0.216 520 A C 2.001 179.570 177.584 -0.024 0.000 1.156 520 A CA 0.985 52.986 52.037 -0.060 0.000 0.701 520 A CB -0.329 18.649 19.000 -0.035 0.000 0.816 520 A HN 0.335 nan 8.150 nan 0.000 0.458 521 F N 1.212 121.107 119.950 -0.092 0.000 2.128 521 F HA -0.046 4.471 4.527 -0.016 0.000 0.295 521 F C 2.221 177.962 175.800 -0.100 0.000 1.100 521 F CA 1.442 59.402 58.000 -0.066 0.000 1.260 521 F CB -0.539 38.489 39.000 0.048 0.000 1.009 521 F HN 0.274 nan 8.300 nan 0.000 0.476 522 R N -0.124 120.165 120.500 -0.353 0.000 2.127 522 R HA -0.229 4.101 4.340 -0.016 0.000 0.238 522 R C 2.489 178.469 176.300 -0.533 0.000 1.134 522 R CA 1.809 57.408 56.100 -0.836 0.000 0.975 522 R CB -1.318 28.058 30.300 -1.541 0.000 0.865 522 R HN 0.520 nan 8.270 nan 0.000 0.447 523 c N 0.410 118.644 118.600 -0.610 0.000 2.448 523 c HA 0.027 4.587 4.570 -0.016 0.000 0.280 523 c C 2.404 176.162 174.090 -0.554 0.000 1.398 523 c CA 0.290 55.975 56.329 -1.074 0.000 1.774 523 c CB -1.053 40.812 42.510 -1.076 0.000 1.888 523 c HN 0.682 nan 8.230 nan 0.000 0.519 524 L N 0.773 121.798 121.223 -0.330 0.000 2.049 524 L HA 0.072 4.402 4.340 -0.016 0.000 0.203 524 L C 2.547 179.338 176.870 -0.133 0.000 1.074 524 L CA 1.980 56.714 54.840 -0.176 0.000 0.749 524 L CB -0.835 41.211 42.059 -0.021 0.000 0.907 524 L HN 0.174 nan 8.230 nan 0.000 0.439 525 V N -0.072 119.729 119.914 -0.187 0.000 2.568 525 V HA -0.261 3.849 4.120 -0.016 0.000 0.253 525 V C 1.904 177.967 176.094 -0.052 0.000 1.072 525 V CA 2.120 64.368 62.300 -0.086 0.000 1.084 525 V CB -0.656 31.085 31.823 -0.137 0.000 0.676 525 V HN 0.556 nan 8.190 nan 0.000 0.469 526 E N -1.598 118.533 120.200 -0.114 0.000 2.538 526 E HA 0.154 4.494 4.350 -0.016 0.000 0.207 526 E C 1.220 177.792 176.600 -0.047 0.000 1.002 526 E CA -0.101 56.273 56.400 -0.043 0.000 0.952 526 E CB 0.553 30.269 29.700 0.026 0.000 1.031 526 E HN 0.197 nan 8.360 nan 0.000 0.476 527 K N -0.708 119.622 120.400 -0.116 0.000 2.014 527 K HA 0.100 4.411 4.320 -0.016 0.000 0.138 527 K C 0.057 176.589 176.600 -0.113 0.000 2.057 527 K CA 0.425 56.657 56.287 -0.092 0.000 1.047 527 K CB 1.058 33.510 32.500 -0.081 0.000 2.102 527 K HN 0.145 nan 8.250 nan 0.000 0.436 528 G N 0.854 109.558 108.800 -0.159 0.000 2.537 528 G HA2 0.448 4.399 3.960 -0.016 0.000 0.308 528 G HA3 0.448 4.399 3.960 -0.016 0.000 0.308 528 G C -0.250 174.595 174.900 -0.093 0.000 1.237 528 G CA -0.451 44.562 45.100 -0.144 0.000 0.968 528 G HN 0.001 nan 8.290 nan 0.000 0.481 529 D N -1.530 118.826 120.400 -0.074 0.000 2.379 529 D HA 0.216 4.846 4.640 -0.016 0.000 0.208 529 D C 0.302 176.575 176.300 -0.045 0.000 1.065 529 D CA -0.060 53.923 54.000 -0.028 0.000 0.848 529 D CB 1.339 42.141 40.800 0.002 0.000 0.949 529 D HN 0.308 nan 8.370 nan 0.000 0.509 530 V N 0.180 120.008 119.914 -0.143 0.000 2.612 530 V HA 0.723 4.833 4.120 -0.016 0.000 0.301 530 V C -1.652 174.150 176.094 -0.488 0.000 1.059 530 V CA -0.855 61.284 62.300 -0.268 0.000 0.886 530 V CB 1.485 33.163 31.823 -0.242 0.000 1.007 530 V HN 0.238 nan 8.190 nan 0.000 0.426 531 A N 6.174 128.724 122.820 -0.450 0.000 2.355 531 A HA 0.912 5.222 4.320 -0.016 0.000 0.317 531 A C -1.379 175.962 177.584 -0.405 0.000 1.094 531 A CA -0.386 51.420 52.037 -0.386 0.000 0.764 531 A CB 1.157 20.093 19.000 -0.106 0.000 1.230 531 A HN 0.734 nan 8.150 nan 0.000 0.448 532 F N 2.667 122.638 119.950 0.036 0.000 2.311 532 F HA 0.473 4.991 4.527 -0.016 0.000 0.371 532 F C 0.698 176.586 175.800 0.147 0.000 1.083 532 F CA -0.438 57.640 58.000 0.131 0.000 1.113 532 F CB 1.378 40.505 39.000 0.211 0.000 1.349 532 F HN 0.558 nan 8.300 nan 0.000 0.470 533 V N 0.287 120.392 119.914 0.318 0.000 3.998 533 V HA 0.701 4.812 4.120 -0.016 0.000 0.297 533 V C -0.644 175.640 176.094 0.316 0.000 1.378 533 V CA -1.064 61.440 62.300 0.340 0.000 0.949 533 V CB 1.806 33.757 31.823 0.214 0.000 1.258 533 V HN 0.454 nan 8.190 nan 0.000 0.471 534 K N -0.517 119.971 120.400 0.147 0.000 2.295 534 K HA 0.469 4.780 4.320 -0.016 0.000 0.239 534 K C 1.188 177.729 176.600 -0.099 0.000 0.991 534 K CA -0.032 56.278 56.287 0.038 0.000 0.845 534 K CB 1.227 33.572 32.500 -0.259 0.000 1.197 534 K HN 0.892 nan 8.250 nan 0.000 0.441 535 H N 0.566 119.578 119.070 -0.097 0.000 2.466 535 H HA -0.178 4.368 4.556 -0.016 0.000 0.297 535 H C 0.681 175.822 175.328 -0.311 0.000 1.113 535 H CA 2.014 57.889 56.048 -0.288 0.000 1.273 535 H CB -0.024 29.236 29.762 -0.836 0.000 1.371 535 H HN 0.681 nan 8.280 nan 0.000 0.528 536 Q N 0.324 119.634 119.800 -0.817 0.000 2.376 536 Q HA 0.054 4.384 4.340 -0.016 0.000 0.206 536 Q C 2.341 178.124 176.000 -0.361 0.000 0.921 536 Q CA 0.931 56.416 55.803 -0.531 0.000 0.911 536 Q CB 0.240 28.625 28.738 -0.588 0.000 1.032 536 Q HN 0.371 nan 8.270 nan 0.000 0.510 537 T N 0.447 114.772 114.554 -0.383 0.000 2.684 537 T HA -0.225 4.115 4.350 -0.016 0.000 0.267 537 T C 1.814 176.288 174.700 -0.376 0.000 1.032 537 T CA 1.791 63.702 62.100 -0.316 0.000 1.155 537 T CB -0.327 68.404 68.868 -0.228 0.000 0.857 537 T HN 0.099 nan 8.240 nan 0.000 0.457 538 V N 1.538 121.198 119.914 -0.423 0.000 2.302 538 V HA -0.038 4.072 4.120 -0.016 0.000 0.243 538 V C -0.563 175.367 176.094 -0.273 0.000 1.036 538 V CA 1.296 63.267 62.300 -0.548 0.000 1.020 538 V CB -1.525 30.003 31.823 -0.491 0.000 0.657 538 V HN 0.322 nan 8.190 nan 0.000 0.453 539 P HA -0.197 nan 4.420 nan 0.000 0.217 539 P C 1.670 178.923 177.300 -0.078 0.000 1.148 539 P CA 1.474 64.529 63.100 -0.075 0.000 0.828 539 P CB -0.067 31.610 31.700 -0.039 0.000 0.783 540 Q N -1.363 118.366 119.800 -0.118 0.000 2.245 540 Q HA -0.018 4.312 4.340 -0.016 0.000 0.201 540 Q C 0.773 176.736 176.000 -0.061 0.000 0.955 540 Q CA 0.854 56.601 55.803 -0.093 0.000 0.870 540 Q CB -0.358 28.308 28.738 -0.120 0.000 0.945 540 Q HN 0.476 nan 8.270 nan 0.000 0.461 541 N N 0.870 119.529 118.700 -0.067 0.000 2.458 541 N HA 0.061 4.791 4.740 -0.016 0.000 0.274 541 N C -0.658 174.912 175.510 0.100 0.000 1.242 541 N CA -0.062 53.011 53.050 0.039 0.000 0.904 541 N CB 0.793 39.411 38.487 0.219 0.000 1.206 541 N HN 0.141 nan 8.380 nan 0.000 0.510 542 T N -5.582 108.990 114.554 0.031 0.000 2.671 542 T HA 0.502 4.842 4.350 -0.016 0.000 0.300 542 T C 0.785 175.499 174.700 0.023 0.000 1.238 542 T CA -0.072 62.067 62.100 0.066 0.000 1.020 542 T CB 1.345 70.279 68.868 0.110 0.000 1.503 542 T HN -0.010 nan 8.240 nan 0.000 0.497 543 G N -0.364 108.457 108.800 0.035 0.000 2.233 543 G HA2 0.153 4.103 3.960 -0.016 0.000 0.270 543 G HA3 0.153 4.103 3.960 -0.016 0.000 0.270 543 G C 1.508 176.405 174.900 -0.005 0.000 1.011 543 G CA 1.147 46.257 45.100 0.015 0.000 0.762 543 G HN 2.527 nan 8.290 nan 0.000 0.511 544 G N -0.662 108.128 108.800 -0.017 0.000 2.189 544 G HA2 -0.390 3.560 3.960 -0.016 0.000 0.267 544 G HA3 -0.390 3.560 3.960 -0.016 0.000 0.267 544 G C 1.135 176.006 174.900 -0.049 0.000 0.975 544 G CA 1.459 46.535 45.100 -0.041 0.000 0.644 544 G HN 1.002 nan 8.290 nan 0.000 0.537 545 K N -0.147 120.230 120.400 -0.038 0.000 2.520 545 K HA -0.110 4.200 4.320 -0.016 0.000 0.197 545 K C 0.869 177.437 176.600 -0.054 0.000 1.044 545 K CA 0.974 57.237 56.287 -0.039 0.000 0.938 545 K CB -0.030 32.450 32.500 -0.033 0.000 0.767 545 K HN 0.393 nan 8.250 nan 0.000 0.481 546 N N -0.022 118.628 118.700 -0.083 0.000 2.483 546 N HA 0.143 4.873 4.740 -0.016 0.000 0.267 546 N C -2.434 172.983 175.510 -0.154 0.000 0.998 546 N CA -2.291 50.685 53.050 -0.123 0.000 0.918 546 N CB 1.787 40.163 38.487 -0.186 0.000 1.215 546 N HN -0.288 nan 8.380 nan 0.000 0.500 547 P HA -0.039 nan 4.420 nan 0.000 0.212 547 P C -0.722 176.489 177.300 -0.147 0.000 1.180 547 P CA 0.798 63.837 63.100 -0.101 0.000 0.906 547 P CB -0.054 31.611 31.700 -0.058 0.000 0.782 548 D N 0.093 120.406 120.400 -0.145 0.000 3.071 548 D HA -0.157 4.473 4.640 -0.016 0.000 0.167 548 D C -1.180 174.973 176.300 -0.245 0.000 1.021 548 D CA 0.426 54.332 54.000 -0.158 0.000 0.667 548 D CB -0.229 40.482 40.800 -0.149 0.000 1.080 548 D HN 0.192 nan 8.370 nan 0.000 0.481 549 P HA -0.253 nan 4.420 nan 0.000 0.205 549 P C 1.657 178.904 177.300 -0.088 0.000 1.046 549 P CA 1.933 65.016 63.100 -0.027 0.000 0.968 549 P CB -0.465 31.296 31.700 0.101 0.000 0.753 550 W N 0.251 121.550 121.300 -0.002 0.000 2.296 550 W HA -0.143 4.507 4.660 -0.016 0.000 0.282 550 W C 1.526 178.028 176.519 -0.027 0.000 1.207 550 W CA 1.459 58.795 57.345 -0.015 0.000 1.183 550 W CB -2.069 27.378 29.460 -0.021 0.000 1.135 550 W HN 0.027 nan 8.180 nan 0.000 0.557 551 A N 1.628 123.925 122.820 -0.872 0.000 2.055 551 A HA 0.001 4.311 4.320 -0.016 0.000 0.205 551 A C 2.058 179.433 177.584 -0.348 0.000 1.235 551 A CA 1.019 52.589 52.037 -0.779 0.000 0.822 551 A CB -0.532 17.624 19.000 -1.406 0.000 0.903 551 A HN 0.229 nan 8.150 nan 0.000 0.473 552 K N 0.608 120.830 120.400 -0.296 0.000 2.207 552 K HA -0.221 4.089 4.320 -0.016 0.000 0.208 552 K C 0.873 177.424 176.600 -0.081 0.000 1.046 552 K CA 2.351 58.545 56.287 -0.155 0.000 0.929 552 K CB -0.399 32.031 32.500 -0.117 0.000 0.720 552 K HN 0.350 nan 8.250 nan 0.000 0.463 553 N N 0.184 118.850 118.700 -0.057 0.000 2.254 553 N HA 0.155 4.885 4.740 -0.016 0.000 0.190 553 N C -0.232 175.295 175.510 0.029 0.000 1.107 553 N CA 0.050 53.095 53.050 -0.010 0.000 0.869 553 N CB 0.133 38.619 38.487 -0.001 0.000 0.983 553 N HN 0.177 nan 8.380 nan 0.000 0.487 554 L N 1.472 122.722 121.223 0.045 0.000 2.514 554 L HA 0.069 4.399 4.340 -0.016 0.000 0.280 554 L C 0.219 177.195 176.870 0.176 0.000 1.223 554 L CA 0.358 55.293 54.840 0.159 0.000 0.864 554 L CB 0.127 42.312 42.059 0.210 0.000 1.118 554 L HN -0.036 nan 8.230 nan 0.000 0.494 555 N N 1.634 120.470 118.700 0.227 0.000 2.314 555 N HA 0.107 4.838 4.740 -0.016 0.000 0.294 555 N C 0.545 176.209 175.510 0.256 0.000 1.029 555 N CA -0.513 52.640 53.050 0.172 0.000 0.845 555 N CB 2.185 40.724 38.487 0.086 0.000 1.321 555 N HN 0.601 nan 8.380 nan 0.000 0.481 556 E N 2.026 122.341 120.200 0.192 0.000 2.108 556 E HA -0.234 4.106 4.350 -0.016 0.000 0.203 556 E C 0.461 177.187 176.600 0.210 0.000 1.022 556 E CA 1.686 58.204 56.400 0.196 0.000 0.823 556 E CB 0.206 29.963 29.700 0.096 0.000 0.744 556 E HN 0.421 nan 8.360 nan 0.000 0.456 557 K N 0.253 120.724 120.400 0.118 0.000 2.515 557 K HA -0.085 4.225 4.320 -0.016 0.000 0.196 557 K C 0.855 177.469 176.600 0.024 0.000 1.038 557 K CA 0.730 57.059 56.287 0.070 0.000 0.967 557 K CB 0.158 32.679 32.500 0.034 0.000 0.780 557 K HN 0.163 nan 8.250 nan 0.000 0.483 558 D N -0.161 120.225 120.400 -0.023 0.000 2.324 558 D HA 0.002 4.632 4.640 -0.016 0.000 0.235 558 D C -0.456 175.479 176.300 -0.610 0.000 1.095 558 D CA 0.703 54.516 54.000 -0.312 0.000 0.871 558 D CB 0.175 40.712 40.800 -0.438 0.000 0.906 558 D HN 0.139 nan 8.370 nan 0.000 0.522 559 Y N 0.009 120.354 120.300 0.075 0.000 2.581 559 Y HA 0.408 4.949 4.550 -0.016 0.000 0.345 559 Y C 0.106 176.040 175.900 0.056 0.000 1.036 559 Y CA -1.060 57.089 58.100 0.081 0.000 1.042 559 Y CB 1.845 40.375 38.460 0.116 0.000 1.289 559 Y HN -0.321 nan 8.280 nan 0.000 0.471 560 E N 2.149 122.482 120.200 0.221 0.000 2.308 560 E HA 0.486 4.826 4.350 -0.016 0.000 0.275 560 E C -1.863 174.817 176.600 0.133 0.000 0.890 560 E CA -1.052 55.431 56.400 0.138 0.000 0.754 560 E CB 2.490 32.246 29.700 0.093 0.000 1.207 560 E HN 0.447 nan 8.360 nan 0.000 0.426 561 L N 1.005 122.294 121.223 0.110 0.000 2.292 561 L HA 0.435 4.765 4.340 -0.016 0.000 0.284 561 L C -0.191 176.739 176.870 0.100 0.000 1.065 561 L CA -0.661 54.243 54.840 0.107 0.000 0.806 561 L CB 0.005 42.129 42.059 0.109 0.000 1.175 561 L HN 0.338 nan 8.230 nan 0.000 0.431 562 L N 2.341 123.639 121.223 0.124 0.000 2.453 562 L HA 0.232 4.562 4.340 -0.016 0.000 0.272 562 L C -0.304 176.590 176.870 0.041 0.000 1.182 562 L CA -0.083 54.839 54.840 0.138 0.000 0.858 562 L CB 0.469 42.691 42.059 0.271 0.000 1.120 562 L HN 0.767 nan 8.230 nan 0.000 0.474 563 c N 3.685 122.297 118.600 0.019 0.000 2.358 563 c HA 0.285 4.845 4.570 -0.016 0.000 0.342 563 c C 1.477 175.486 174.090 -0.136 0.000 1.234 563 c CA -1.016 55.262 56.329 -0.084 0.000 1.969 563 c CB 1.021 43.504 42.510 -0.046 0.000 2.346 563 c HN 0.798 nan 8.230 nan 0.000 0.525 564 L N 1.196 122.206 121.223 -0.355 0.000 2.261 564 L HA -0.051 4.279 4.340 -0.016 0.000 0.216 564 L C 1.450 178.340 176.870 0.034 0.000 1.114 564 L CA 1.649 56.211 54.840 -0.462 0.000 0.777 564 L CB -1.421 40.311 42.059 -0.545 0.000 0.910 564 L HN 0.757 nan 8.230 nan 0.000 0.440 565 D N -0.671 119.739 120.400 0.016 0.000 2.344 565 D HA 0.276 4.906 4.640 -0.016 0.000 0.242 565 D C 1.668 178.032 176.300 0.107 0.000 1.159 565 D CA 0.487 54.529 54.000 0.070 0.000 0.859 565 D CB -0.163 40.652 40.800 0.025 0.000 0.925 565 D HN 0.434 nan 8.370 nan 0.000 0.510 566 G N -0.058 108.846 108.800 0.173 0.000 2.498 566 G HA2 -0.361 3.589 3.960 -0.016 0.000 0.229 566 G HA3 -0.361 3.589 3.960 -0.016 0.000 0.229 566 G C 0.792 175.768 174.900 0.126 0.000 1.156 566 G CA 0.643 45.845 45.100 0.169 0.000 0.680 566 G HN 0.878 nan 8.290 nan 0.000 0.512 567 T N -0.493 114.110 114.554 0.082 0.000 2.652 567 T HA 0.597 4.937 4.350 -0.016 0.000 0.345 567 T C 0.568 175.307 174.700 0.065 0.000 1.051 567 T CA 0.974 63.110 62.100 0.060 0.000 1.021 567 T CB 0.852 69.740 68.868 0.033 0.000 1.141 567 T HN 0.837 nan 8.240 nan 0.000 0.518 568 R N -0.610 119.919 120.500 0.049 0.000 2.855 568 R HA 0.771 5.102 4.340 -0.016 0.000 0.266 568 R C -0.884 175.434 176.300 0.031 0.000 1.034 568 R CA -1.102 55.028 56.100 0.051 0.000 0.944 568 R CB 2.082 32.419 30.300 0.062 0.000 1.219 568 R HN 0.660 nan 8.270 nan 0.000 0.474 569 K N 0.127 120.547 120.400 0.033 0.000 2.578 569 K HA 0.376 4.686 4.320 -0.016 0.000 0.287 569 K C -2.941 173.676 176.600 0.028 0.000 1.010 569 K CA -1.910 54.387 56.287 0.017 0.000 0.889 569 K CB 2.301 34.799 32.500 -0.004 0.000 1.514 569 K HN 0.277 nan 8.250 nan 0.000 0.424 570 P HA 0.039 nan 4.420 nan 0.000 0.276 570 P C 0.705 178.025 177.300 0.033 0.000 1.230 570 P CA -0.303 62.811 63.100 0.024 0.000 0.776 570 P CB 0.714 32.416 31.700 0.003 0.000 0.888 571 V N 2.607 122.561 119.914 0.066 0.000 2.636 571 V HA -0.263 3.847 4.120 -0.016 0.000 0.258 571 V C 1.985 178.131 176.094 0.087 0.000 1.092 571 V CA 1.818 64.171 62.300 0.087 0.000 1.110 571 V CB -0.974 30.901 31.823 0.087 0.000 0.685 571 V HN 0.614 nan 8.190 nan 0.000 0.481 572 E N 1.293 121.512 120.200 0.031 0.000 2.110 572 E HA -0.196 4.144 4.350 -0.016 0.000 0.193 572 E C 1.560 178.062 176.600 -0.163 0.000 0.988 572 E CA 1.291 57.680 56.400 -0.018 0.000 0.804 572 E CB -0.323 29.359 29.700 -0.031 0.000 0.745 572 E HN 0.933 nan 8.360 nan 0.000 0.458 573 E N 0.879 120.966 120.200 -0.190 0.000 2.542 573 E HA 0.065 4.405 4.350 -0.016 0.000 0.224 573 E C 0.670 177.040 176.600 -0.383 0.000 1.110 573 E CA -0.445 55.741 56.400 -0.356 0.000 1.350 573 E CB -0.550 29.021 29.700 -0.214 0.000 1.302 573 E HN 0.247 nan 8.360 nan 0.000 0.435 574 Y N -0.141 120.081 120.300 -0.130 0.000 2.173 574 Y HA -0.301 4.239 4.550 -0.016 0.000 0.282 574 Y C 2.295 178.021 175.900 -0.289 0.000 1.192 574 Y CA 1.173 59.181 58.100 -0.152 0.000 1.176 574 Y CB -1.074 37.306 38.460 -0.134 0.000 0.969 574 Y HN 0.235 nan 8.280 nan 0.000 0.519 575 A N 0.668 123.069 122.820 -0.699 0.000 2.042 575 A HA -0.248 4.063 4.320 -0.016 0.000 0.222 575 A C 1.853 179.374 177.584 -0.105 0.000 1.167 575 A CA 2.043 53.703 52.037 -0.630 0.000 0.649 575 A CB -0.653 17.964 19.000 -0.638 0.000 0.809 575 A HN 0.687 nan 8.150 nan 0.000 0.457 576 N N -2.351 116.296 118.700 -0.089 0.000 2.200 576 N HA 0.128 4.858 4.740 -0.016 0.000 0.224 576 N C -0.444 175.026 175.510 -0.067 0.000 1.179 576 N CA 0.369 53.398 53.050 -0.037 0.000 0.877 576 N CB 0.846 39.290 38.487 -0.072 0.000 1.072 576 N HN 0.390 nan 8.380 nan 0.000 0.519 577 c N 2.423 121.008 118.600 -0.024 0.000 3.235 577 c HA 0.225 4.785 4.570 -0.016 0.000 0.198 577 c C -0.109 173.983 174.090 0.004 0.000 1.527 577 c CA -0.539 55.752 56.329 -0.063 0.000 1.167 577 c CB -1.401 41.097 42.510 -0.019 0.000 1.938 577 c HN 0.421 nan 8.230 nan 0.000 0.593 578 H N -0.263 118.834 119.070 0.045 0.000 2.649 578 H HA 0.557 5.104 4.556 -0.016 0.000 0.337 578 H C 0.331 175.661 175.328 0.003 0.000 1.282 578 H CA -0.787 55.322 56.048 0.101 0.000 1.333 578 H CB 0.677 30.611 29.762 0.287 0.000 1.787 578 H HN 0.319 nan 8.280 nan 0.000 0.632 579 L N -0.593 120.708 121.223 0.131 0.000 2.286 579 L HA 0.420 4.750 4.340 -0.016 0.000 0.203 579 L C 0.868 177.785 176.870 0.079 0.000 1.068 579 L CA 0.785 55.588 54.840 -0.063 0.000 0.811 579 L CB 0.195 42.199 42.059 -0.091 0.000 0.989 579 L HN 0.768 nan 8.230 nan 0.000 0.467 580 A N -1.183 121.788 122.820 0.252 0.000 2.586 580 A HA 0.497 4.807 4.320 -0.016 0.000 0.291 580 A C -0.045 177.600 177.584 0.102 0.000 1.062 580 A CA -0.580 51.590 52.037 0.222 0.000 0.666 580 A CB 1.297 20.400 19.000 0.172 0.000 1.281 580 A HN -0.053 nan 8.150 nan 0.000 0.421 581 R N 0.642 121.079 120.500 -0.105 0.000 2.055 581 R HA 0.440 4.770 4.340 -0.016 0.000 0.226 581 R C 0.776 176.751 176.300 -0.541 0.000 1.135 581 R CA 2.409 58.233 56.100 -0.461 0.000 0.959 581 R CB -0.572 29.398 30.300 -0.550 0.000 0.854 581 R HN 2.635 nan 8.270 nan 0.000 0.431 582 A N 0.347 122.832 122.820 -0.558 0.000 1.836 582 A HA -0.051 4.259 4.320 -0.016 0.000 0.291 582 A C -2.449 174.677 177.584 -0.764 0.000 1.178 582 A CA 0.065 51.692 52.037 -0.683 0.000 0.617 582 A CB -1.709 16.841 19.000 -0.749 0.000 1.606 582 A HN 0.391 nan 8.150 nan 0.000 0.267 583 P HA 0.442 nan 4.420 nan 0.000 0.279 583 P C -0.287 176.920 177.300 -0.156 0.000 1.276 583 P CA -0.399 62.416 63.100 -0.475 0.000 0.801 583 P CB 0.733 32.108 31.700 -0.542 0.000 1.127 584 N N -1.193 117.495 118.700 -0.020 0.000 2.482 584 N HA 0.231 4.961 4.740 -0.016 0.000 0.279 584 N C 0.010 175.747 175.510 0.378 0.000 1.182 584 N CA -0.482 52.665 53.050 0.162 0.000 0.969 584 N CB -0.200 38.219 38.487 -0.113 0.000 1.201 584 N HN 0.434 nan 8.380 nan 0.000 0.523 585 H N -0.300 118.948 119.070 0.298 0.000 2.897 585 H HA 0.383 4.929 4.556 -0.016 0.000 0.347 585 H C -0.276 175.194 175.328 0.236 0.000 1.068 585 H CA -0.368 55.851 56.048 0.286 0.000 1.426 585 H CB 0.618 30.579 29.762 0.332 0.000 1.410 585 H HN 0.498 nan 8.280 nan 0.000 0.597 586 A N 3.017 126.005 122.820 0.281 0.000 2.435 586 A HA 0.426 4.736 4.320 -0.016 0.000 0.304 586 A C -0.630 177.027 177.584 0.122 0.000 1.064 586 A CA -0.730 51.373 52.037 0.111 0.000 0.727 586 A CB 1.317 20.170 19.000 -0.245 0.000 1.284 586 A HN 0.472 nan 8.150 nan 0.000 0.415 587 V N 2.207 122.218 119.914 0.162 0.000 2.555 587 V HA 0.410 4.520 4.120 -0.016 0.000 0.286 587 V C 0.439 176.531 176.094 -0.003 0.000 1.044 587 V CA 0.049 62.444 62.300 0.159 0.000 1.026 587 V CB 0.861 32.885 31.823 0.335 0.000 0.981 587 V HN 1.023 nan 8.190 nan 0.000 0.480 588 V N 2.484 122.348 119.914 -0.084 0.000 2.815 588 V HA 0.993 5.104 4.120 -0.016 0.000 0.314 588 V C -0.393 175.602 176.094 -0.164 0.000 1.064 588 V CA -0.140 62.092 62.300 -0.113 0.000 0.952 588 V CB 2.017 33.779 31.823 -0.101 0.000 1.020 588 V HN 0.883 nan 8.190 nan 0.000 0.439 589 T N 1.869 116.333 114.554 -0.151 0.000 2.739 589 T HA 0.454 4.794 4.350 -0.016 0.000 0.303 589 T C -0.739 173.863 174.700 -0.163 0.000 1.389 589 T CA -0.838 61.159 62.100 -0.172 0.000 1.001 589 T CB 1.923 70.699 68.868 -0.154 0.000 1.436 589 T HN 0.969 nan 8.240 nan 0.000 0.500 590 R N 1.271 121.657 120.500 -0.189 0.000 2.539 590 R HA 0.270 4.600 4.340 -0.016 0.000 0.275 590 R C 1.036 177.247 176.300 -0.148 0.000 1.077 590 R CA -0.508 55.465 56.100 -0.211 0.000 1.097 590 R CB 0.638 30.740 30.300 -0.329 0.000 1.018 590 R HN 0.498 nan 8.270 nan 0.000 0.483 591 K N 2.041 122.370 120.400 -0.118 0.000 2.074 591 K HA -0.203 4.107 4.320 -0.016 0.000 0.209 591 K C 1.247 177.814 176.600 -0.054 0.000 1.048 591 K CA 2.250 58.494 56.287 -0.072 0.000 0.926 591 K CB -0.170 32.302 32.500 -0.047 0.000 0.713 591 K HN 0.701 nan 8.250 nan 0.000 0.444 592 D N -0.863 119.511 120.400 -0.043 0.000 2.350 592 D HA -0.154 4.476 4.640 -0.016 0.000 0.216 592 D C 1.261 177.550 176.300 -0.018 0.000 0.968 592 D CA 0.894 54.893 54.000 -0.002 0.000 0.894 592 D CB 0.096 40.939 40.800 0.070 0.000 0.909 592 D HN 0.188 nan 8.370 nan 0.000 0.520 593 K N 0.302 120.668 120.400 -0.057 0.000 2.374 593 K HA 0.054 4.364 4.320 -0.016 0.000 0.202 593 K C 1.757 178.309 176.600 -0.081 0.000 1.040 593 K CA -0.137 56.116 56.287 -0.056 0.000 1.085 593 K CB 0.386 32.844 32.500 -0.069 0.000 0.873 593 K HN -0.025 nan 8.250 nan 0.000 0.539 594 E N 0.372 120.508 120.200 -0.106 0.000 2.114 594 E HA -0.292 4.048 4.350 -0.016 0.000 0.199 594 E C 1.542 178.017 176.600 -0.208 0.000 1.008 594 E CA 1.558 57.848 56.400 -0.183 0.000 0.810 594 E CB -0.027 29.588 29.700 -0.142 0.000 0.739 594 E HN 0.417 nan 8.360 nan 0.000 0.456 595 A N 0.345 123.125 122.820 -0.067 0.000 1.855 595 A HA -0.180 4.130 4.320 -0.016 0.000 0.215 595 A C 2.501 180.100 177.584 0.025 0.000 1.191 595 A CA 1.378 53.424 52.037 0.015 0.000 0.613 595 A CB -0.910 18.108 19.000 0.031 0.000 0.829 595 A HN 0.533 nan 8.150 nan 0.000 0.442 596 c N -0.993 117.610 118.600 0.005 0.000 2.422 596 c HA -0.036 4.524 4.570 -0.016 0.000 0.279 596 c C 2.736 176.849 174.090 0.039 0.000 1.305 596 c CA 1.008 57.352 56.329 0.023 0.000 1.757 596 c CB -1.186 41.333 42.510 0.014 0.000 1.962 596 c HN 0.454 nan 8.230 nan 0.000 0.499 597 V N -0.299 119.616 119.914 0.001 0.000 2.427 597 V HA -0.218 3.892 4.120 -0.016 0.000 0.248 597 V C 2.082 178.240 176.094 0.107 0.000 1.051 597 V CA 1.991 64.318 62.300 0.045 0.000 1.048 597 V CB -0.872 30.936 31.823 -0.024 0.000 0.666 597 V HN 0.661 nan 8.190 nan 0.000 0.456 598 H N -0.116 118.998 119.070 0.073 0.000 2.299 598 H HA -0.156 4.391 4.556 -0.016 0.000 0.302 598 H C 2.467 177.823 175.328 0.048 0.000 1.078 598 H CA 1.807 57.890 56.048 0.059 0.000 1.323 598 H CB 0.088 29.862 29.762 0.019 0.000 1.381 598 H HN 0.271 nan 8.280 nan 0.000 0.498 599 K N 0.936 121.438 120.400 0.169 0.000 2.009 599 K HA -0.155 4.155 4.320 -0.016 0.000 0.210 599 K C 2.089 178.730 176.600 0.068 0.000 1.049 599 K CA 1.641 57.977 56.287 0.082 0.000 0.929 599 K CB -0.107 32.426 32.500 0.055 0.000 0.714 599 K HN 0.223 nan 8.250 nan 0.000 0.440 600 I N 1.191 121.815 120.570 0.090 0.000 2.226 600 I HA -0.292 3.868 4.170 -0.016 0.000 0.245 600 I C 2.275 178.483 176.117 0.153 0.000 1.100 600 I CA 1.041 62.401 61.300 0.099 0.000 1.374 600 I CB -0.229 37.825 38.000 0.092 0.000 1.057 600 I HN 0.264 nan 8.210 nan 0.000 0.413 601 L N 0.088 121.435 121.223 0.207 0.000 2.056 601 L HA -0.157 4.173 4.340 -0.016 0.000 0.207 601 L C 2.817 179.800 176.870 0.188 0.000 1.078 601 L CA 1.227 56.226 54.840 0.265 0.000 0.749 601 L CB -0.719 41.541 42.059 0.334 0.000 0.901 601 L HN 0.262 nan 8.230 nan 0.000 0.433 602 R N 0.054 120.627 120.500 0.121 0.000 2.091 602 R HA -0.230 4.100 4.340 -0.016 0.000 0.238 602 R C 2.131 178.345 176.300 -0.143 0.000 1.136 602 R CA 1.470 57.591 56.100 0.036 0.000 0.959 602 R CB -0.408 29.875 30.300 -0.029 0.000 0.856 602 R HN 0.463 nan 8.270 nan 0.000 0.437 603 Q N 0.140 119.849 119.800 -0.152 0.000 2.291 603 Q HA -0.127 4.203 4.340 -0.016 0.000 0.205 603 Q C 1.888 177.890 176.000 0.003 0.000 0.970 603 Q CA 1.046 56.737 55.803 -0.186 0.000 0.876 603 Q CB 0.319 29.002 28.738 -0.092 0.000 0.935 603 Q HN 0.247 nan 8.270 nan 0.000 0.455 604 Q N 0.111 119.986 119.800 0.126 0.000 2.123 604 Q HA -0.147 4.183 4.340 -0.016 0.000 0.196 604 Q C 1.919 178.018 176.000 0.165 0.000 0.958 604 Q CA 1.442 57.398 55.803 0.255 0.000 0.841 604 Q CB -0.101 28.928 28.738 0.485 0.000 0.915 604 Q HN 0.654 nan 8.270 nan 0.000 0.455 605 Q N -0.583 119.305 119.800 0.147 0.000 2.437 605 Q HA -0.149 4.181 4.340 -0.016 0.000 0.210 605 Q C 0.977 177.056 176.000 0.131 0.000 0.972 605 Q CA 1.084 56.943 55.803 0.092 0.000 0.903 605 Q CB -0.075 28.781 28.738 0.195 0.000 0.967 605 Q HN 0.339 nan 8.270 nan 0.000 0.486 606 H N 0.864 119.910 119.070 -0.040 0.000 2.294 606 H HA 0.099 4.645 4.556 -0.016 0.000 0.306 606 H C 1.853 177.077 175.328 -0.174 0.000 1.065 606 H CA 1.539 57.543 56.048 -0.073 0.000 1.343 606 H CB -0.035 29.692 29.762 -0.058 0.000 1.396 606 H HN 0.145 nan 8.280 nan 0.000 0.506 607 L N -1.055 120.062 121.223 -0.178 0.000 2.093 607 L HA -0.086 4.244 4.340 -0.016 0.000 0.208 607 L C 0.573 176.967 176.870 -0.793 0.000 1.085 607 L CA 1.042 55.504 54.840 -0.630 0.000 0.755 607 L CB -0.028 41.368 42.059 -1.104 0.000 0.904 607 L HN 0.184 nan 8.230 nan 0.000 0.435 608 F N -0.833 119.110 119.950 -0.013 0.000 2.791 608 F HA 0.385 4.902 4.527 -0.016 0.000 0.316 608 F C 1.198 176.793 175.800 -0.341 0.000 1.134 608 F CA -0.830 57.090 58.000 -0.133 0.000 1.222 608 F CB -0.599 38.382 39.000 -0.031 0.000 1.034 608 F HN -0.166 nan 8.300 nan 0.000 0.516 609 G N 0.209 108.936 108.800 -0.121 0.000 2.553 609 G HA2 0.248 4.199 3.960 -0.016 0.000 0.278 609 G HA3 0.248 4.199 3.960 -0.016 0.000 0.278 609 G C 0.982 175.897 174.900 0.025 0.000 1.349 609 G CA 0.081 45.125 45.100 -0.093 0.000 1.037 609 G HN 0.198 nan 8.290 nan 0.000 0.508 610 S N -0.970 114.866 115.700 0.226 0.000 2.500 610 S HA -0.178 4.282 4.470 -0.016 0.000 0.239 610 S C 1.717 176.339 174.600 0.037 0.000 0.989 610 S CA 1.087 59.369 58.200 0.137 0.000 0.951 610 S CB -0.538 62.736 63.200 0.123 0.000 0.759 610 S HN 0.682 nan 8.310 nan 0.000 0.523 611 N N 1.047 119.754 118.700 0.012 0.000 2.000 611 N HA -0.135 4.595 4.740 -0.016 0.000 0.197 611 N C 0.382 175.879 175.510 -0.022 0.000 1.076 611 N CA 1.318 54.354 53.050 -0.024 0.000 0.869 611 N CB -0.302 38.150 38.487 -0.058 0.000 1.068 611 N HN 0.275 nan 8.380 nan 0.000 0.426 612 V N 1.304 121.202 119.914 -0.027 0.000 2.450 612 V HA -0.016 4.094 4.120 -0.016 0.000 0.281 612 V C 1.071 177.156 176.094 -0.015 0.000 1.019 612 V CA 0.713 63.002 62.300 -0.018 0.000 1.062 612 V CB 0.925 32.741 31.823 -0.010 0.000 0.979 612 V HN 0.600 nan 8.190 nan 0.000 0.477 613 T N 0.703 115.250 114.554 -0.012 0.000 3.206 613 T HA 0.180 4.520 4.350 -0.016 0.000 0.253 613 T C 0.284 174.976 174.700 -0.013 0.000 1.042 613 T CA -0.011 62.081 62.100 -0.015 0.000 0.931 613 T CB -0.448 68.413 68.868 -0.011 0.000 1.029 613 T HN 0.701 nan 8.240 nan 0.000 0.564 614 D N 0.671 121.067 120.400 -0.006 0.000 3.060 614 D HA 0.255 4.885 4.640 -0.016 0.000 0.245 614 D C 0.940 177.240 176.300 -0.000 0.000 1.274 614 D CA -0.336 53.665 54.000 0.001 0.000 0.864 614 D CB -0.684 40.123 40.800 0.012 0.000 1.073 614 D HN 0.386 nan 8.370 nan 0.000 0.473 615 c N 0.410 118.996 118.600 -0.023 0.000 2.399 615 c HA -0.202 4.358 4.570 -0.016 0.000 0.296 615 c C 2.687 176.765 174.090 -0.020 0.000 1.415 615 c CA 1.003 57.304 56.329 -0.047 0.000 1.798 615 c CB -1.348 41.114 42.510 -0.079 0.000 1.802 615 c HN 0.545 nan 8.230 nan 0.000 0.549 616 S N 1.786 117.482 115.700 -0.005 0.000 2.380 616 S HA -0.095 4.366 4.470 -0.016 0.000 0.217 616 S C 1.773 176.383 174.600 0.017 0.000 1.036 616 S CA 1.631 59.834 58.200 0.004 0.000 1.050 616 S CB -1.010 62.194 63.200 0.006 0.000 1.016 616 S HN 0.574 nan 8.310 nan 0.000 0.419 617 G N 3.466 112.281 108.800 0.025 0.000 3.440 617 G HA2 0.428 4.378 3.960 -0.016 0.000 0.263 617 G HA3 0.428 4.378 3.960 -0.016 0.000 0.263 617 G C 0.071 175.005 174.900 0.056 0.000 1.236 617 G CA -0.423 44.699 45.100 0.036 0.000 0.927 617 G HN 0.785 nan 8.290 nan 0.000 0.530 618 N N -1.201 117.539 118.700 0.067 0.000 3.339 618 N HA 0.182 4.912 4.740 -0.016 0.000 0.275 618 N C -1.701 173.883 175.510 0.123 0.000 1.514 618 N CA -0.822 52.297 53.050 0.115 0.000 0.879 618 N CB 0.759 39.337 38.487 0.151 0.000 1.557 618 N HN -0.110 nan 8.380 nan 0.000 0.524 619 F N 0.588 120.520 119.950 -0.031 0.000 2.375 619 F HA 0.597 5.114 4.527 -0.016 0.000 0.333 619 F C -0.629 175.110 175.800 -0.101 0.000 1.104 619 F CA -0.500 57.401 58.000 -0.165 0.000 1.149 619 F CB 0.761 39.469 39.000 -0.487 0.000 1.190 619 F HN 0.535 nan 8.300 nan 0.000 0.533 620 c N 7.782 125.606 118.600 -1.293 0.000 2.383 620 c HA 0.276 4.836 4.570 -0.016 0.000 0.330 620 c C 1.477 174.710 174.090 -1.429 0.000 1.168 620 c CA -1.079 54.661 56.329 -0.983 0.000 1.374 620 c CB 0.376 42.603 42.510 -0.471 0.000 2.014 620 c HN 1.017 nan 8.230 nan 0.000 0.439 621 L N 1.567 122.017 121.223 -1.288 0.000 2.127 621 L HA -0.102 4.228 4.340 -0.016 0.000 0.211 621 L C 1.185 177.526 176.870 -0.881 0.000 1.089 621 L CA 2.083 56.188 54.840 -1.224 0.000 0.757 621 L CB -0.092 41.096 42.059 -1.451 0.000 0.899 621 L HN 0.693 nan 8.230 nan 0.000 0.434 622 F N -0.901 118.863 119.950 -0.310 0.000 2.641 622 F HA 0.221 4.738 4.527 -0.017 0.000 0.302 622 F C 0.789 176.520 175.800 -0.114 0.000 1.098 622 F CA -0.417 57.489 58.000 -0.157 0.000 1.318 622 F CB -0.154 38.763 39.000 -0.139 0.000 1.035 622 F HN -0.148 nan 8.300 nan 0.000 0.551 623 R N -0.348 120.110 120.500 -0.071 0.000 2.664 623 R HA 0.689 5.019 4.340 -0.016 0.000 0.286 623 R C -0.526 175.739 176.300 -0.057 0.000 0.967 623 R CA -0.419 55.650 56.100 -0.053 0.000 0.933 623 R CB 1.669 31.910 30.300 -0.099 0.000 1.146 623 R HN -0.120 nan 8.270 nan 0.000 0.468 624 S N 0.736 116.428 115.700 -0.013 0.000 2.526 624 S HA 0.138 4.598 4.470 -0.016 0.000 0.293 624 S C 0.412 175.002 174.600 -0.016 0.000 1.092 624 S CA -0.841 57.360 58.200 0.001 0.000 0.980 624 S CB 1.909 65.129 63.200 0.033 0.000 1.048 624 S HN 0.690 nan 8.310 nan 0.000 0.483 625 E N 2.478 122.670 120.200 -0.014 0.000 2.085 625 E HA -0.128 4.212 4.350 -0.016 0.000 0.194 625 E C 1.418 177.963 176.600 -0.091 0.000 0.994 625 E CA 2.191 58.570 56.400 -0.035 0.000 0.801 625 E CB -0.227 29.471 29.700 -0.004 0.000 0.743 625 E HN 0.636 nan 8.360 nan 0.000 0.453 626 T N -0.891 113.583 114.554 -0.133 0.000 3.207 626 T HA 0.157 4.497 4.350 -0.016 0.000 0.229 626 T C -0.056 174.607 174.700 -0.062 0.000 0.999 626 T CA 0.743 62.745 62.100 -0.163 0.000 1.386 626 T CB 0.061 68.776 68.868 -0.255 0.000 1.130 626 T HN 0.084 nan 8.240 nan 0.000 0.435 627 K N 0.941 121.329 120.400 -0.020 0.000 2.545 627 K HA 0.127 4.437 4.320 -0.016 0.000 0.287 627 K C -2.073 174.561 176.600 0.056 0.000 1.074 627 K CA -0.243 56.054 56.287 0.017 0.000 1.048 627 K CB 0.715 33.223 32.500 0.014 0.000 1.384 627 K HN 0.183 nan 8.250 nan 0.000 0.440 628 D N 2.820 123.268 120.400 0.079 0.000 2.737 628 D HA -0.185 4.445 4.640 -0.016 0.000 0.238 628 D C -0.703 175.682 176.300 0.141 0.000 1.157 628 D CA 1.119 55.197 54.000 0.129 0.000 0.694 628 D CB -0.708 40.175 40.800 0.139 0.000 1.021 628 D HN 0.455 nan 8.370 nan 0.000 0.420 629 L N 0.648 121.948 121.223 0.128 0.000 2.260 629 L HA 0.390 4.720 4.340 -0.016 0.000 0.289 629 L C 1.896 178.838 176.870 0.120 0.000 1.057 629 L CA -0.625 54.289 54.840 0.124 0.000 0.811 629 L CB 0.793 42.920 42.059 0.113 0.000 1.184 629 L HN 0.263 nan 8.230 nan 0.000 0.429 630 L N 1.199 122.475 121.223 0.087 0.000 2.700 630 L HA -0.331 4.000 4.340 -0.016 0.000 0.417 630 L C -0.195 176.483 176.870 -0.320 0.000 0.711 630 L CA 1.338 56.139 54.840 -0.066 0.000 3.266 630 L CB -1.107 40.854 42.059 -0.164 0.000 0.570 630 L HN 0.411 nan 8.230 nan 0.000 0.784 631 F N -1.372 118.748 119.950 0.283 0.000 2.764 631 F HA 0.616 5.134 4.527 -0.016 0.000 0.347 631 F C 0.687 176.645 175.800 0.262 0.000 1.151 631 F CA -0.721 57.473 58.000 0.324 0.000 1.021 631 F CB 0.768 39.986 39.000 0.363 0.000 1.438 631 F HN -0.243 nan 8.300 nan 0.000 0.516 632 R N 0.824 121.601 120.500 0.461 0.000 2.404 632 R HA 0.198 4.528 4.340 -0.016 0.000 0.291 632 R C 0.242 176.642 176.300 0.166 0.000 1.025 632 R CA -0.396 55.839 56.100 0.225 0.000 0.991 632 R CB 0.813 31.144 30.300 0.051 0.000 1.053 632 R HN 0.593 nan 8.270 nan 0.000 0.479 633 D N 1.532 121.989 120.400 0.096 0.000 2.182 633 D HA -0.159 4.471 4.640 -0.016 0.000 0.201 633 D C 0.514 176.821 176.300 0.011 0.000 0.986 633 D CA 1.376 55.420 54.000 0.074 0.000 0.847 633 D CB 0.091 40.914 40.800 0.040 0.000 0.942 633 D HN 0.595 nan 8.370 nan 0.000 0.467 634 D N 0.559 120.922 120.400 -0.060 0.000 2.400 634 D HA -0.030 4.600 4.640 -0.016 0.000 0.243 634 D C -0.110 176.178 176.300 -0.020 0.000 1.184 634 D CA -0.007 53.941 54.000 -0.088 0.000 0.853 634 D CB -0.669 40.021 40.800 -0.183 0.000 0.944 634 D HN -0.178 nan 8.370 nan 0.000 0.501 635 T N 0.141 114.646 114.554 -0.082 0.000 2.780 635 T HA 0.225 4.565 4.350 -0.016 0.000 0.294 635 T C 1.481 175.836 174.700 -0.575 0.000 0.949 635 T CA -0.581 61.370 62.100 -0.248 0.000 1.074 635 T CB 2.266 70.827 68.868 -0.512 0.000 0.910 635 T HN -0.125 nan 8.240 nan 0.000 0.501 636 V N 2.046 121.727 119.914 -0.388 0.000 2.825 636 V HA 0.151 4.261 4.120 -0.016 0.000 0.246 636 V C 1.065 176.960 176.094 -0.331 0.000 1.068 636 V CA 0.337 62.461 62.300 -0.294 0.000 1.088 636 V CB -0.284 31.462 31.823 -0.129 0.000 0.733 636 V HN 1.124 nan 8.190 nan 0.000 0.468 637 c N -1.539 116.826 118.600 -0.392 0.000 3.216 637 c HA 0.572 5.132 4.570 -0.016 0.000 0.346 637 c C -1.375 172.605 174.090 -0.185 0.000 1.384 637 c CA -1.412 54.798 56.329 -0.198 0.000 1.208 637 c CB 0.580 43.057 42.510 -0.054 0.000 1.483 637 c HN 0.159 nan 8.230 nan 0.000 0.453 638 L N 2.421 123.626 121.223 -0.030 0.000 2.280 638 L HA 0.676 5.006 4.340 -0.016 0.000 0.287 638 L C 0.795 177.698 176.870 0.054 0.000 1.023 638 L CA -0.181 54.671 54.840 0.020 0.000 0.819 638 L CB 1.194 43.317 42.059 0.106 0.000 1.212 638 L HN 1.019 nan 8.230 nan 0.000 0.420 639 A N 4.045 126.886 122.820 0.035 0.000 2.340 639 A HA 0.380 4.690 4.320 -0.016 0.000 0.268 639 A C -0.033 177.610 177.584 0.098 0.000 1.100 639 A CA -0.563 51.506 52.037 0.052 0.000 0.803 639 A CB 0.521 19.534 19.000 0.023 0.000 1.043 639 A HN 0.575 nan 8.150 nan 0.000 0.488 640 K N 2.508 122.969 120.400 0.102 0.000 2.310 640 K HA 0.175 4.486 4.320 -0.016 0.000 0.290 640 K C -0.593 176.115 176.600 0.181 0.000 1.077 640 K CA 0.092 56.426 56.287 0.078 0.000 0.922 640 K CB 0.395 32.870 32.500 -0.041 0.000 1.057 640 K HN 0.635 nan 8.250 nan 0.000 0.479 641 L N 5.599 126.919 121.223 0.162 0.000 2.400 641 L HA -0.019 4.311 4.340 -0.016 0.000 0.262 641 L C 1.345 178.317 176.870 0.171 0.000 1.309 641 L CA -0.286 54.659 54.840 0.175 0.000 1.186 641 L CB -0.747 41.391 42.059 0.131 0.000 1.375 641 L HN 0.608 nan 8.230 nan 0.000 0.433 642 H N 1.809 120.897 119.070 0.029 0.000 2.371 642 H HA -0.239 4.307 4.556 -0.016 0.000 0.292 642 H C 1.433 176.782 175.328 0.036 0.000 1.066 642 H CA 2.650 58.706 56.048 0.014 0.000 1.153 642 H CB 0.115 29.876 29.762 -0.000 0.000 1.375 642 H HN 0.696 nan 8.280 nan 0.000 0.558 643 D N -1.021 119.488 120.400 0.181 0.000 2.379 643 D HA 0.057 4.688 4.640 -0.016 0.000 0.208 643 D C 0.832 177.186 176.300 0.090 0.000 1.065 643 D CA 0.049 54.112 54.000 0.104 0.000 0.848 643 D CB 0.090 40.941 40.800 0.084 0.000 0.949 643 D HN 0.157 nan 8.370 nan 0.000 0.509 644 R N 1.473 122.045 120.500 0.120 0.000 2.547 644 R HA 0.078 4.408 4.340 -0.016 0.000 0.258 644 R C 0.310 176.698 176.300 0.147 0.000 1.115 644 R CA -0.076 56.109 56.100 0.142 0.000 1.152 644 R CB -0.414 30.006 30.300 0.201 0.000 1.221 644 R HN 0.242 nan 8.270 nan 0.000 0.539 645 N N 0.963 119.718 118.700 0.092 0.000 2.652 645 N HA -0.056 4.674 4.740 -0.016 0.000 0.259 645 N C -0.625 174.907 175.510 0.037 0.000 1.240 645 N CA 0.163 53.248 53.050 0.058 0.000 0.951 645 N CB 0.204 38.727 38.487 0.059 0.000 1.281 645 N HN 0.048 nan 8.380 nan 0.000 0.507 646 T N -3.699 110.886 114.554 0.051 0.000 2.932 646 T HA 0.213 4.553 4.350 -0.016 0.000 0.318 646 T C 0.785 175.530 174.700 0.076 0.000 1.265 646 T CA -0.886 61.230 62.100 0.026 0.000 1.036 646 T CB 0.410 69.240 68.868 -0.062 0.000 1.209 646 T HN 0.144 nan 8.240 nan 0.000 0.484 647 Y N 1.323 121.672 120.300 0.082 0.000 2.207 647 Y HA 0.064 4.604 4.550 -0.016 0.000 0.287 647 Y C 1.984 177.999 175.900 0.191 0.000 1.156 647 Y CA 1.629 59.823 58.100 0.157 0.000 1.182 647 Y CB -0.617 37.912 38.460 0.114 0.000 0.979 647 Y HN 0.754 nan 8.280 nan 0.000 0.521 648 E N 0.450 120.205 120.200 -0.742 0.000 2.153 648 E HA -0.144 4.196 4.350 -0.016 0.000 0.194 648 E C 1.647 178.182 176.600 -0.109 0.000 0.988 648 E CA 1.385 57.513 56.400 -0.454 0.000 0.811 648 E CB -0.028 29.310 29.700 -0.603 0.000 0.746 648 E HN 0.541 nan 8.360 nan 0.000 0.466 649 K N -1.185 119.183 120.400 -0.054 0.000 2.379 649 K HA -0.011 4.299 4.320 -0.016 0.000 0.194 649 K C 1.185 177.840 176.600 0.090 0.000 1.031 649 K CA 0.182 56.478 56.287 0.017 0.000 1.037 649 K CB 0.290 32.799 32.500 0.015 0.000 0.824 649 K HN 0.132 nan 8.250 nan 0.000 0.516 650 Y N 0.015 120.321 120.300 0.010 0.000 2.522 650 Y HA 0.191 4.731 4.550 -0.016 0.000 0.277 650 Y C 1.219 177.124 175.900 0.009 0.000 1.104 650 Y CA 0.492 58.603 58.100 0.019 0.000 1.260 650 Y CB 0.424 38.917 38.460 0.054 0.000 1.151 650 Y HN -0.145 nan 8.280 nan 0.000 0.539 651 L N -0.112 121.164 121.223 0.089 0.000 2.202 651 L HA 0.283 4.613 4.340 -0.016 0.000 0.205 651 L C 0.783 177.653 176.870 -0.000 0.000 1.083 651 L CA 0.681 55.546 54.840 0.042 0.000 0.790 651 L CB -0.632 41.674 42.059 0.411 0.000 0.942 651 L HN 0.339 nan 8.230 nan 0.000 0.452 652 G N 0.608 109.434 108.800 0.043 0.000 3.190 652 G HA2 -0.172 3.779 3.960 -0.016 0.000 0.686 652 G HA3 -0.172 3.779 3.960 -0.016 0.000 0.686 652 G C 0.181 175.143 174.900 0.104 0.000 1.033 652 G CA -0.223 44.898 45.100 0.035 0.000 0.797 652 G HN 0.300 nan 8.290 nan 0.000 0.567 653 E N 0.846 121.089 120.200 0.072 0.000 2.086 653 E HA -0.254 4.086 4.350 -0.016 0.000 0.205 653 E C 2.189 178.832 176.600 0.073 0.000 1.027 653 E CA 1.874 58.316 56.400 0.071 0.000 0.830 653 E CB 0.004 29.733 29.700 0.047 0.000 0.751 653 E HN 0.660 nan 8.360 nan 0.000 0.456 654 E N 0.231 120.476 120.200 0.075 0.000 2.038 654 E HA -0.219 4.121 4.350 -0.016 0.000 0.195 654 E C 1.966 178.608 176.600 0.070 0.000 1.000 654 E CA 1.183 57.622 56.400 0.065 0.000 0.803 654 E CB -0.644 29.102 29.700 0.076 0.000 0.750 654 E HN 0.397 nan 8.360 nan 0.000 0.448 655 Y N 1.560 121.844 120.300 -0.028 0.000 2.145 655 Y HA -0.221 4.319 4.550 -0.016 0.000 0.286 655 Y C 2.351 178.208 175.900 -0.072 0.000 1.145 655 Y CA 1.314 59.381 58.100 -0.054 0.000 1.148 655 Y CB -0.277 38.145 38.460 -0.063 0.000 0.981 655 Y HN -0.174 nan 8.280 nan 0.000 0.507 656 V N 0.639 120.581 119.914 0.047 0.000 2.407 656 V HA -0.298 3.812 4.120 -0.016 0.000 0.248 656 V C 2.419 178.420 176.094 -0.154 0.000 1.055 656 V CA 2.203 64.485 62.300 -0.031 0.000 1.049 656 V CB -0.664 31.289 31.823 0.217 0.000 0.662 656 V HN 0.313 nan 8.190 nan 0.000 0.455 657 K N 0.058 120.416 120.400 -0.070 0.000 2.026 657 K HA -0.195 4.115 4.320 -0.016 0.000 0.208 657 K C 2.262 178.770 176.600 -0.154 0.000 1.048 657 K CA 1.602 57.849 56.287 -0.066 0.000 0.929 657 K CB -0.332 32.164 32.500 -0.006 0.000 0.713 657 K HN 0.444 nan 8.250 nan 0.000 0.439 658 A N 0.649 123.350 122.820 -0.198 0.000 1.835 658 A HA -0.143 4.167 4.320 -0.016 0.000 0.215 658 A C 2.253 179.608 177.584 -0.382 0.000 1.199 658 A CA 1.861 53.748 52.037 -0.249 0.000 0.615 658 A CB -0.937 17.917 19.000 -0.243 0.000 0.838 658 A HN 0.155 nan 8.150 nan 0.000 0.444 659 V N 0.246 119.814 119.914 -0.578 0.000 2.324 659 V HA -0.255 3.855 4.120 -0.016 0.000 0.250 659 V C 2.795 178.499 176.094 -0.649 0.000 1.060 659 V CA 2.120 64.012 62.300 -0.681 0.000 1.042 659 V CB -1.645 29.606 31.823 -0.953 0.000 0.650 659 V HN 0.665 nan 8.190 nan 0.000 0.450 660 G N 0.226 108.634 108.800 -0.654 0.000 2.446 660 G HA2 -0.286 3.664 3.960 -0.016 0.000 0.217 660 G HA3 -0.286 3.664 3.960 -0.016 0.000 0.217 660 G C 1.430 176.153 174.900 -0.296 0.000 1.168 660 G CA 0.989 45.838 45.100 -0.418 0.000 0.771 660 G HN 0.537 nan 8.290 nan 0.000 0.551 661 N N 0.490 119.000 118.700 -0.317 0.000 2.104 661 N HA -0.045 4.685 4.740 -0.016 0.000 0.190 661 N C 2.298 177.494 175.510 -0.524 0.000 1.024 661 N CA 0.793 53.565 53.050 -0.463 0.000 0.853 661 N CB -0.270 38.003 38.487 -0.357 0.000 1.008 661 N HN 0.285 nan 8.380 nan 0.000 0.424 662 L N 1.135 122.145 121.223 -0.354 0.000 2.093 662 L HA -0.054 4.276 4.340 -0.016 0.000 0.208 662 L C 1.960 178.720 176.870 -0.184 0.000 1.085 662 L CA 0.786 55.477 54.840 -0.249 0.000 0.755 662 L CB -0.220 41.700 42.059 -0.232 0.000 0.904 662 L HN 0.077 nan 8.230 nan 0.000 0.435 663 R N 0.149 120.535 120.500 -0.189 0.000 2.357 663 R HA -0.074 4.256 4.340 -0.016 0.000 0.202 663 R C 1.689 177.943 176.300 -0.077 0.000 1.047 663 R CA 0.396 56.439 56.100 -0.096 0.000 1.034 663 R CB -0.241 30.035 30.300 -0.041 0.000 0.875 663 R HN 0.336 nan 8.270 nan 0.000 0.473 664 K N -0.059 120.251 120.400 -0.151 0.000 2.186 664 K HA 0.027 4.337 4.320 -0.016 0.000 0.202 664 K C 1.910 178.481 176.600 -0.049 0.000 1.052 664 K CA 0.689 56.898 56.287 -0.131 0.000 0.965 664 K CB 0.101 32.410 32.500 -0.318 0.000 0.746 664 K HN 0.151 nan 8.250 nan 0.000 0.457 665 c N 0.433 119.012 118.600 -0.035 0.000 2.538 665 c HA 0.135 4.695 4.570 -0.016 0.000 0.281 665 c C 1.164 175.291 174.090 0.062 0.000 1.320 665 c CA -0.106 56.263 56.329 0.066 0.000 1.714 665 c CB -0.067 42.552 42.510 0.181 0.000 2.095 665 c HN 0.157 nan 8.230 nan 0.000 0.497 666 S N 0.796 116.515 115.700 0.031 0.000 2.422 666 S HA 0.239 4.699 4.470 -0.016 0.000 0.308 666 S C 0.669 175.280 174.600 0.020 0.000 1.097 666 S CA -0.120 58.097 58.200 0.029 0.000 1.099 666 S CB 1.450 64.659 63.200 0.014 0.000 0.976 666 S HN 0.477 nan 8.310 nan 0.000 0.471 667 T N 2.489 117.062 114.554 0.031 0.000 2.474 667 T HA -0.101 4.239 4.350 -0.016 0.000 0.254 667 T C 0.685 175.408 174.700 0.038 0.000 1.191 667 T CA 2.074 64.194 62.100 0.033 0.000 1.231 667 T CB -0.326 68.563 68.868 0.035 0.000 0.865 667 T HN 1.029 nan 8.240 nan 0.000 0.398 668 S N -0.693 115.035 115.700 0.047 0.000 3.740 668 S HA -0.126 4.334 4.470 -0.016 0.000 0.713 668 S C 1.095 175.724 174.600 0.049 0.000 0.505 668 S CA 0.927 59.165 58.200 0.064 0.000 1.448 668 S CB -1.451 61.797 63.200 0.080 0.000 0.874 668 S HN 0.855 nan 8.310 nan 0.000 1.048 669 S N 4.044 119.767 115.700 0.038 0.000 2.383 669 S HA -0.183 4.278 4.470 -0.016 0.000 0.229 669 S C 1.766 176.375 174.600 0.015 0.000 1.030 669 S CA 1.351 59.562 58.200 0.019 0.000 1.002 669 S CB -0.391 62.813 63.200 0.007 0.000 0.829 669 S HN 1.274 nan 8.310 nan 0.000 0.467 670 L N 0.891 122.128 121.223 0.023 0.000 2.046 670 L HA 0.123 4.454 4.340 -0.016 0.000 0.208 670 L C 2.271 179.150 176.870 0.014 0.000 1.077 670 L CA 1.539 56.386 54.840 0.012 0.000 0.747 670 L CB -0.842 41.224 42.059 0.011 0.000 0.896 670 L HN 0.408 nan 8.230 nan 0.000 0.432 671 L N 0.266 121.508 121.223 0.031 0.000 2.027 671 L HA -0.179 4.152 4.340 -0.016 0.000 0.206 671 L C 2.554 179.442 176.870 0.030 0.000 1.074 671 L CA 2.181 57.032 54.840 0.019 0.000 0.745 671 L CB -0.934 41.151 42.059 0.045 0.000 0.898 671 L HN 0.646 nan 8.230 nan 0.000 0.433 672 E N -0.480 119.745 120.200 0.042 0.000 2.265 672 E HA -0.186 4.154 4.350 -0.016 0.000 0.196 672 E C 1.813 178.462 176.600 0.082 0.000 0.996 672 E CA 1.090 57.526 56.400 0.059 0.000 0.832 672 E CB -0.355 29.374 29.700 0.047 0.000 0.756 672 E HN 0.543 nan 8.360 nan 0.000 0.491 673 A N 1.070 123.920 122.820 0.051 0.000 1.855 673 A HA -0.061 4.249 4.320 -0.016 0.000 0.213 673 A C 2.420 180.070 177.584 0.109 0.000 1.195 673 A CA 1.024 53.096 52.037 0.059 0.000 0.610 673 A CB -0.831 18.176 19.000 0.012 0.000 0.837 673 A HN 0.512 nan 8.150 nan 0.000 0.444 674 c N -0.619 118.012 118.600 0.051 0.000 2.419 674 c HA -0.068 4.492 4.570 -0.016 0.000 0.281 674 c C 2.957 177.078 174.090 0.052 0.000 1.336 674 c CA 1.460 57.805 56.329 0.027 0.000 1.770 674 c CB -1.601 40.886 42.510 -0.038 0.000 1.929 674 c HN 0.632 nan 8.230 nan 0.000 0.509 675 T N 0.618 115.214 114.554 0.071 0.000 2.746 675 T HA -0.174 4.166 4.350 -0.016 0.000 0.267 675 T C 1.483 176.267 174.700 0.140 0.000 1.039 675 T CA 1.557 63.704 62.100 0.077 0.000 1.142 675 T CB -0.410 68.504 68.868 0.078 0.000 0.866 675 T HN 0.608 nan 8.240 nan 0.000 0.444 676 F N 1.852 121.833 119.950 0.051 0.000 2.134 676 F HA -0.093 4.425 4.527 -0.015 0.000 0.299 676 F C 2.467 178.367 175.800 0.167 0.000 1.097 676 F CA 1.286 59.350 58.000 0.107 0.000 1.264 676 F CB -0.007 39.071 39.000 0.130 0.000 1.001 676 F HN -0.059 nan 8.300 nan 0.000 0.479 677 R N -0.569 120.161 120.500 0.384 0.000 2.148 677 R HA -0.068 4.262 4.340 -0.016 0.000 0.227 677 R C 2.007 178.240 176.300 -0.111 0.000 1.103 677 R CA 1.348 57.483 56.100 0.059 0.000 0.983 677 R CB -0.027 30.195 30.300 -0.130 0.000 0.874 677 R HN 0.367 nan 8.270 nan 0.000 0.451 678 R N -0.230 120.272 120.500 0.002 0.000 4.494 678 R HA 0.167 4.497 4.340 -0.016 0.000 0.124 678 R C -1.813 174.502 176.300 0.025 0.000 1.588 678 R CA -0.431 55.676 56.100 0.011 0.000 1.083 678 R CB -0.395 29.913 30.300 0.015 0.000 1.313 678 R HN -0.088 nan 8.270 nan 0.000 0.426 679 P HA 0.000 nan 4.420 nan 0.000 0.216 679 P CA 0.000 63.115 63.100 0.025 0.000 0.800 679 P CB 0.000 31.716 31.700 0.026 0.000 0.726