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 3n58_1_D DATA FIRST_RESID 6 DATA SEQUENCE SMVVKDISLA DWGRKELDIA ETEMPGLMAA REEFGKSQPL KGARISGSLH DATA SEQUENCE MTIQTAVLIE TLKVLGAEVR WASCNIFSTQ DHAAAAIAAT GTPVFAVKGE DATA SEQUENCE TLEEYWTYTD QIFQWPDGEP SNMILDDGGD ATMYILIGAR AEAGEDVLSN DATA SEQUENCE PQSEEEEVLF AQIKKRMAAT PGFFTKQRAA IKGVTEETTT GVNRLYQLQK DATA SEQUENCE KGLLPFPAIN VNDSVTKSKF DNKYGCKESL VDGIRRGTDV MMAGKVAVVC DATA SEQUENCE GYGDVGKGSA QSLAGAGARV KVTEVDPICA LQAAMDGFEV VTLDDAASTA DATA SEQUENCE DIVVTTTGNK DVITIDHMRK MKDMCIVGNI GHFDNEIQVA ALRNLKWTNV DATA SEQUENCE KPQVDLIEFP DGKRLILLSE GRLLNLGNAT GHPSFVMSAS FTNQVLGQIE DATA SEQUENCE LFTRTDAYKN EVYVLPKHLD EKVARLHLDK LGAKLTVLSE EQAAYIGVTP DATA SEQUENCE QGPFKSEHYR Y 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.604 174.600 0.006 0.000 1.055 6 S CA 0.000 58.266 58.200 0.110 0.000 1.107 6 S CB 0.000 63.219 63.200 0.032 0.000 0.593 7 M N 0.759 120.332 119.600 -0.045 0.000 2.603 7 M HA 0.795 5.275 4.480 -0.001 0.000 0.275 7 M C -1.986 174.226 176.300 -0.146 0.000 1.226 7 M CA -0.697 54.346 55.300 -0.428 0.000 0.870 7 M CB 2.097 34.459 32.600 -0.397 0.000 1.716 7 M HN -0.087 nan 8.290 nan 0.000 0.482 8 V N 2.161 121.931 119.914 -0.240 0.000 2.509 8 V HA 0.808 4.927 4.120 -0.001 0.000 0.289 8 V C -0.704 175.269 176.094 -0.201 0.000 1.026 8 V CA -0.331 61.898 62.300 -0.119 0.000 0.872 8 V CB 1.446 33.215 31.823 -0.090 0.000 1.017 8 V HN 1.022 nan 8.190 nan 0.000 0.436 9 V N 1.932 121.774 119.914 -0.119 0.000 3.155 9 V HA 0.878 4.997 4.120 -0.001 0.000 0.313 9 V C 0.904 176.986 176.094 -0.021 0.000 1.162 9 V CA 0.040 62.286 62.300 -0.089 0.000 1.048 9 V CB 1.630 33.394 31.823 -0.100 0.000 1.092 9 V HN 0.606 nan 8.190 nan 0.000 0.447 10 K N -0.465 119.938 120.400 0.006 0.000 2.103 10 K HA 0.114 4.433 4.320 -0.001 0.000 0.204 10 K C 0.628 177.252 176.600 0.040 0.000 1.052 10 K CA 1.907 58.219 56.287 0.041 0.000 0.945 10 K CB -0.365 32.173 32.500 0.063 0.000 0.722 10 K HN 1.067 nan 8.250 nan 0.000 0.443 11 D N -1.768 118.651 120.400 0.032 0.000 2.301 11 D HA 0.094 4.733 4.640 -0.001 0.000 0.203 11 D C -0.206 176.115 176.300 0.034 0.000 1.300 11 D CA -0.578 53.447 54.000 0.041 0.000 0.899 11 D CB 0.628 41.468 40.800 0.067 0.000 1.597 11 D HN -0.046 nan 8.370 nan 0.000 0.538 12 I N 3.058 123.638 120.570 0.016 0.000 2.830 12 I HA -0.102 4.067 4.170 -0.001 0.000 0.263 12 I C 1.860 177.992 176.117 0.024 0.000 1.230 12 I CA 1.615 62.917 61.300 0.004 0.000 1.480 12 I CB -0.008 37.985 38.000 -0.012 0.000 1.095 12 I HN 0.421 nan 8.210 nan 0.000 0.455 13 S N -0.333 115.392 115.700 0.041 0.000 2.507 13 S HA -0.050 4.419 4.470 -0.001 0.000 0.235 13 S C 1.702 176.359 174.600 0.095 0.000 0.988 13 S CA 0.609 58.842 58.200 0.055 0.000 0.944 13 S CB -0.836 62.393 63.200 0.048 0.000 0.762 13 S HN 0.525 nan 8.310 nan 0.000 0.526 14 L N 0.710 122.006 121.223 0.121 0.000 2.599 14 L HA 0.231 4.570 4.340 -0.001 0.000 0.230 14 L C 2.768 179.743 176.870 0.175 0.000 1.141 14 L CA 0.429 55.398 54.840 0.214 0.000 0.877 14 L CB -0.660 41.544 42.059 0.242 0.000 1.009 14 L HN 0.424 nan 8.230 nan 0.000 0.447 15 A N 0.430 123.305 122.820 0.092 0.000 1.908 15 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 15 A C 1.912 179.541 177.584 0.075 0.000 1.181 15 A CA 2.027 54.092 52.037 0.046 0.000 0.627 15 A CB -0.346 18.662 19.000 0.012 0.000 0.818 15 A HN 0.320 nan 8.150 nan 0.000 0.445 16 D N -1.503 118.961 120.400 0.107 0.000 2.097 16 D HA -0.167 4.472 4.640 -0.001 0.000 0.195 16 D C 1.550 177.966 176.300 0.194 0.000 0.989 16 D CA 1.304 55.373 54.000 0.115 0.000 0.827 16 D CB -0.447 40.410 40.800 0.095 0.000 0.966 16 D HN 0.709 nan 8.370 nan 0.000 0.456 17 W N 2.289 123.601 121.300 0.021 0.000 2.332 17 W HA -0.108 4.551 4.660 -0.002 0.000 0.321 17 W C 2.351 178.931 176.519 0.101 0.000 1.219 17 W CA 2.200 59.557 57.345 0.020 0.000 1.277 17 W CB -1.096 28.340 29.460 -0.040 0.000 1.161 17 W HN 0.012 nan 8.180 nan 0.000 0.476 18 G N 0.721 109.564 108.800 0.071 0.000 2.624 18 G HA2 -0.428 3.531 3.960 -0.001 0.000 0.221 18 G HA3 -0.428 3.531 3.960 -0.001 0.000 0.221 18 G C 1.639 176.531 174.900 -0.014 0.000 1.169 18 G CA 1.935 47.002 45.100 -0.055 0.000 0.771 18 G HN 0.294 nan 8.290 nan 0.000 0.598 19 R N 0.951 121.468 120.500 0.028 0.000 2.096 19 R HA 0.014 4.353 4.340 -0.001 0.000 0.235 19 R C 2.453 178.780 176.300 0.045 0.000 1.127 19 R CA 1.784 57.896 56.100 0.020 0.000 0.968 19 R CB -0.520 29.794 30.300 0.024 0.000 0.861 19 R HN 0.431 nan 8.270 nan 0.000 0.440 20 K N -0.013 120.446 120.400 0.097 0.000 2.097 20 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 20 K C 1.991 178.653 176.600 0.104 0.000 1.050 20 K CA 1.623 57.975 56.287 0.109 0.000 0.938 20 K CB -0.036 32.557 32.500 0.156 0.000 0.718 20 K HN 0.318 nan 8.250 nan 0.000 0.442 21 E N 0.361 120.629 120.200 0.113 0.000 2.208 21 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 21 E C 1.703 178.322 176.600 0.031 0.000 0.988 21 E CA 0.370 56.820 56.400 0.085 0.000 0.828 21 E CB 0.168 29.920 29.700 0.088 0.000 0.763 21 E HN 0.110 nan 8.360 nan 0.000 0.478 22 L N 1.491 122.716 121.223 0.004 0.000 2.056 22 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 22 L C 1.726 178.598 176.870 0.004 0.000 1.078 22 L CA 1.607 56.439 54.840 -0.014 0.000 0.749 22 L CB -0.966 41.070 42.059 -0.038 0.000 0.901 22 L HN 0.115 nan 8.230 nan 0.000 0.433 23 D N -0.229 120.180 120.400 0.016 0.000 2.182 23 D HA -0.194 4.445 4.640 -0.001 0.000 0.201 23 D C 2.310 178.625 176.300 0.026 0.000 0.986 23 D CA 1.191 55.203 54.000 0.019 0.000 0.847 23 D CB 0.225 41.040 40.800 0.025 0.000 0.942 23 D HN 0.354 nan 8.370 nan 0.000 0.467 24 I N 0.872 121.464 120.570 0.037 0.000 2.296 24 I HA -0.122 4.047 4.170 -0.001 0.000 0.242 24 I C 2.536 178.679 176.117 0.044 0.000 1.087 24 I CA 0.606 61.932 61.300 0.043 0.000 1.393 24 I CB -0.212 37.822 38.000 0.057 0.000 1.093 24 I HN -0.115 nan 8.210 nan 0.000 0.421 25 A N 0.737 123.581 122.820 0.040 0.000 1.948 25 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 25 A C 2.117 179.726 177.584 0.041 0.000 1.177 25 A CA 1.941 54.003 52.037 0.042 0.000 0.636 25 A CB -0.685 18.330 19.000 0.025 0.000 0.815 25 A HN 0.482 nan 8.150 nan 0.000 0.449 26 E N -0.747 119.468 120.200 0.026 0.000 2.153 26 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 26 E C 2.109 178.726 176.600 0.029 0.000 0.988 26 E CA 1.511 57.923 56.400 0.020 0.000 0.811 26 E CB -0.313 29.392 29.700 0.007 0.000 0.746 26 E HN 0.879 nan 8.360 nan 0.000 0.466 27 T N -0.986 113.590 114.554 0.037 0.000 3.035 27 T HA -0.030 4.319 4.350 -0.001 0.000 0.268 27 T C 1.484 176.230 174.700 0.077 0.000 1.109 27 T CA 0.595 62.721 62.100 0.043 0.000 1.119 27 T CB 0.143 69.034 68.868 0.037 0.000 0.900 27 T HN -0.055 nan 8.240 nan 0.000 0.503 28 E N 0.644 120.902 120.200 0.097 0.000 2.474 28 E HA 0.254 4.603 4.350 -0.001 0.000 0.195 28 E C 0.277 176.986 176.600 0.182 0.000 1.039 28 E CA 0.219 56.724 56.400 0.176 0.000 0.881 28 E CB 0.258 30.053 29.700 0.159 0.000 0.970 28 E HN 0.672 nan 8.360 nan 0.000 0.486 29 M N 1.476 121.124 119.600 0.080 0.000 2.488 29 M HA 0.204 4.683 4.480 -0.001 0.000 0.204 29 M C -1.976 174.295 176.300 -0.047 0.000 0.969 29 M CA -1.508 53.804 55.300 0.019 0.000 0.720 29 M CB 1.651 34.270 32.600 0.032 0.000 1.427 29 M HN -0.246 nan 8.290 nan 0.000 0.427 30 P HA -0.090 nan 4.420 nan 0.000 0.220 30 P C 1.412 178.535 177.300 -0.295 0.000 1.148 30 P CA 1.449 64.433 63.100 -0.193 0.000 0.803 30 P CB 0.164 31.733 31.700 -0.219 0.000 0.782 31 G N 0.754 109.269 108.800 -0.474 0.000 2.421 31 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 31 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 31 G C 1.688 176.544 174.900 -0.074 0.000 1.171 31 G CA 0.506 45.420 45.100 -0.310 0.000 0.775 31 G HN 0.225 nan 8.290 nan 0.000 0.543 32 L N 0.006 121.216 121.223 -0.021 0.000 2.072 32 L HA -0.024 4.316 4.340 -0.001 0.000 0.205 32 L C 3.056 179.926 176.870 0.000 0.000 1.079 32 L CA 0.592 55.444 54.840 0.020 0.000 0.752 32 L CB -0.314 41.772 42.059 0.045 0.000 0.906 32 L HN 0.147 nan 8.230 nan 0.000 0.436 33 M N -0.370 119.215 119.600 -0.025 0.000 2.159 33 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 33 M C 2.549 178.828 176.300 -0.035 0.000 1.063 33 M CA 1.748 57.032 55.300 -0.027 0.000 1.110 33 M CB -1.446 31.136 32.600 -0.030 0.000 1.374 33 M HN 0.255 nan 8.290 nan 0.000 0.411 34 A N 0.317 123.103 122.820 -0.057 0.000 1.933 34 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 34 A C 2.463 180.021 177.584 -0.043 0.000 1.175 34 A CA 1.957 53.955 52.037 -0.065 0.000 0.628 34 A CB -0.809 18.137 19.000 -0.089 0.000 0.814 34 A HN 0.472 nan 8.150 nan 0.000 0.444 35 A N -0.140 122.694 122.820 0.022 0.000 1.930 35 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 35 A C 2.231 179.892 177.584 0.128 0.000 1.175 35 A CA 1.399 53.521 52.037 0.142 0.000 0.627 35 A CB -0.421 18.702 19.000 0.205 0.000 0.815 35 A HN 0.559 nan 8.150 nan 0.000 0.443 36 R N -0.697 119.837 120.500 0.057 0.000 2.073 36 R HA -0.086 4.253 4.340 -0.001 0.000 0.234 36 R C 2.531 178.834 176.300 0.006 0.000 1.134 36 R CA 1.740 57.864 56.100 0.039 0.000 0.952 36 R CB -0.613 29.693 30.300 0.011 0.000 0.850 36 R HN 0.669 nan 8.270 nan 0.000 0.433 37 E N 1.572 121.753 120.200 -0.031 0.000 2.085 37 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 37 E C 1.725 178.256 176.600 -0.115 0.000 0.994 37 E CA 1.664 58.028 56.400 -0.061 0.000 0.801 37 E CB -0.552 29.108 29.700 -0.066 0.000 0.743 37 E HN 0.624 nan 8.360 nan 0.000 0.453 38 E N -1.998 118.077 120.200 -0.209 0.000 2.112 38 E HA -0.010 4.339 4.350 -0.001 0.000 0.190 38 E C 0.805 177.084 176.600 -0.534 0.000 0.979 38 E CA 0.984 57.105 56.400 -0.465 0.000 0.814 38 E CB -0.000 29.238 29.700 -0.770 0.000 0.762 38 E HN 0.575 nan 8.360 nan 0.000 0.460 39 F N -1.320 118.627 119.950 -0.004 0.000 2.729 39 F HA 0.363 4.890 4.527 -0.001 0.000 0.315 39 F C 1.651 177.449 175.800 -0.003 0.000 1.102 39 F CA 0.078 58.079 58.000 0.001 0.000 1.204 39 F CB 0.572 39.573 39.000 0.003 0.000 1.052 39 F HN 0.023 nan 8.300 nan 0.000 0.551 40 G N 0.785 109.653 108.800 0.114 0.000 2.421 40 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 40 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 40 G C 1.858 176.792 174.900 0.057 0.000 1.171 40 G CA 1.534 46.676 45.100 0.070 0.000 0.775 40 G HN 0.368 nan 8.290 nan 0.000 0.543 41 K N 0.906 121.333 120.400 0.044 0.000 2.098 41 K HA 0.131 4.450 4.320 -0.001 0.000 0.203 41 K C 2.723 179.353 176.600 0.051 0.000 1.051 41 K CA 1.679 57.986 56.287 0.034 0.000 0.957 41 K CB -0.910 31.600 32.500 0.015 0.000 0.738 41 K HN 0.614 nan 8.250 nan 0.000 0.447 42 S N 0.206 115.952 115.700 0.077 0.000 2.489 42 S HA -0.086 4.383 4.470 -0.001 0.000 0.228 42 S C 0.608 175.269 174.600 0.103 0.000 0.995 42 S CA 0.615 58.871 58.200 0.095 0.000 0.934 42 S CB -0.267 63.009 63.200 0.127 0.000 0.771 42 S HN 0.557 nan 8.310 nan 0.000 0.522 43 Q N 0.936 120.800 119.800 0.107 0.000 2.443 43 Q HA -0.110 4.229 4.340 -0.001 0.000 0.337 43 Q C -1.734 174.310 176.000 0.074 0.000 1.401 43 Q CA 0.719 56.568 55.803 0.076 0.000 0.943 43 Q CB -1.598 27.171 28.738 0.051 0.000 1.177 43 Q HN 0.572 nan 8.270 nan 0.000 0.394 44 P HA -0.147 nan 4.420 nan 0.000 0.225 44 P C 0.901 178.268 177.300 0.111 0.000 1.148 44 P CA 1.100 64.239 63.100 0.064 0.000 0.779 44 P CB 0.131 31.804 31.700 -0.046 0.000 0.780 45 L N -1.681 119.548 121.223 0.009 0.000 2.741 45 L HA 0.185 4.524 4.340 -0.001 0.000 0.237 45 L C 1.243 178.034 176.870 -0.131 0.000 1.178 45 L CA -0.462 54.296 54.840 -0.136 0.000 0.973 45 L CB -0.830 41.083 42.059 -0.243 0.000 1.255 45 L HN -0.182 nan 8.230 nan 0.000 0.498 46 K N 0.884 121.298 120.400 0.024 0.000 2.472 46 K HA 0.391 4.710 4.320 -0.001 0.000 0.280 46 K C 1.278 177.932 176.600 0.090 0.000 1.028 46 K CA 0.525 56.831 56.287 0.030 0.000 1.045 46 K CB -0.292 32.240 32.500 0.053 0.000 0.902 46 K HN 0.483 nan 8.250 nan 0.000 0.478 47 G N -0.147 108.661 108.800 0.012 0.000 2.176 47 G HA2 0.104 4.064 3.960 -0.001 0.000 0.253 47 G HA3 0.104 4.064 3.960 -0.001 0.000 0.253 47 G C 0.568 175.440 174.900 -0.047 0.000 0.979 47 G CA 0.534 45.672 45.100 0.064 0.000 0.641 47 G HN 2.078 nan 8.290 nan 0.000 0.530 48 A N 0.196 122.716 122.820 -0.500 0.000 2.450 48 A HA 0.716 5.036 4.320 -0.001 0.000 0.255 48 A C 0.657 178.006 177.584 -0.391 0.000 1.096 48 A CA 0.224 51.757 52.037 -0.839 0.000 0.778 48 A CB 0.209 18.504 19.000 -1.175 0.000 1.031 48 A HN 0.507 nan 8.150 nan 0.000 0.494 49 R N 2.556 122.846 120.500 -0.350 0.000 2.335 49 R HA 0.391 4.730 4.340 -0.001 0.000 0.302 49 R C -1.199 175.065 176.300 -0.060 0.000 1.147 49 R CA -0.003 55.850 56.100 -0.411 0.000 1.111 49 R CB 0.953 30.631 30.300 -1.038 0.000 1.122 49 R HN 0.695 nan 8.270 nan 0.000 0.557 50 I N 1.512 122.169 120.570 0.146 0.000 2.325 50 I HA 0.172 4.342 4.170 -0.001 0.000 0.291 50 I C 0.103 176.296 176.117 0.127 0.000 1.019 50 I CA -0.249 61.109 61.300 0.096 0.000 1.302 50 I CB 1.788 39.816 38.000 0.048 0.000 1.401 50 I HN 0.393 nan 8.210 nan 0.000 0.485 51 S N 4.691 120.347 115.700 -0.074 0.000 2.410 51 S HA 0.472 4.941 4.470 -0.001 0.000 0.304 51 S C 0.320 174.583 174.600 -0.561 0.000 1.095 51 S CA -0.623 57.343 58.200 -0.391 0.000 1.089 51 S CB 1.136 63.842 63.200 -0.823 0.000 0.968 51 S HN 0.808 nan 8.310 nan 0.000 0.480 52 G N 1.355 109.607 108.800 -0.913 0.000 2.372 52 G HA2 0.492 4.452 3.960 -0.001 0.000 0.323 52 G HA3 0.492 4.452 3.960 -0.001 0.000 0.323 52 G C -0.616 173.395 174.900 -1.481 0.000 1.152 52 G CA -0.507 43.548 45.100 -1.742 0.000 0.906 52 G HN 0.558 nan 8.290 nan 0.000 0.460 53 S N 2.717 117.882 115.700 -0.891 0.000 2.622 53 S HA 0.639 5.108 4.470 -0.001 0.000 0.283 53 S C -0.778 173.622 174.600 -0.333 0.000 1.197 53 S CA -0.674 57.219 58.200 -0.512 0.000 1.146 53 S CB -0.182 62.866 63.200 -0.253 0.000 1.007 53 S HN 0.583 nan 8.310 nan 0.000 0.478 54 L N 4.915 126.009 121.223 -0.214 0.000 2.641 54 L HA 0.405 4.744 4.340 -0.001 0.000 0.261 54 L C -0.775 176.184 176.870 0.147 0.000 0.926 54 L CA -0.764 54.072 54.840 -0.008 0.000 0.917 54 L CB 1.366 43.556 42.059 0.218 0.000 1.361 54 L HN 0.706 nan 8.230 nan 0.000 0.417 55 H N 4.445 123.629 119.070 0.189 0.000 3.188 55 H HA -0.168 4.387 4.556 -0.001 0.000 0.255 55 H C 0.279 175.703 175.328 0.160 0.000 0.815 55 H CA 0.393 56.526 56.048 0.143 0.000 1.436 55 H CB 0.137 29.955 29.762 0.094 0.000 1.378 55 H HN 0.430 nan 8.280 nan 0.000 0.510 56 M N 4.690 124.422 119.600 0.221 0.000 3.042 56 M HA 0.041 4.520 4.480 -0.001 0.000 0.283 56 M C -0.024 176.278 176.300 0.004 0.000 1.473 56 M CA -0.180 55.183 55.300 0.106 0.000 1.583 56 M CB -0.670 31.984 32.600 0.089 0.000 1.221 56 M HN 0.626 nan 8.290 nan 0.000 0.518 57 T N -0.303 114.254 114.554 0.005 0.000 2.938 57 T HA 0.471 4.820 4.350 -0.001 0.000 0.285 57 T C 1.351 175.979 174.700 -0.121 0.000 1.028 57 T CA -1.065 61.000 62.100 -0.059 0.000 1.005 57 T CB 0.858 69.735 68.868 0.015 0.000 1.157 57 T HN 0.297 nan 8.240 nan 0.000 0.550 58 I N 0.741 121.210 120.570 -0.168 0.000 2.151 58 I HA -0.196 3.973 4.170 -0.001 0.000 0.243 58 I C 2.617 178.702 176.117 -0.055 0.000 1.080 58 I CA 1.697 62.906 61.300 -0.153 0.000 1.339 58 I CB -1.586 36.337 38.000 -0.128 0.000 1.039 58 I HN 0.667 nan 8.210 nan 0.000 0.409 59 Q N 0.290 120.104 119.800 0.022 0.000 2.061 59 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 59 Q C 2.296 178.450 176.000 0.256 0.000 0.984 59 Q CA 2.338 58.220 55.803 0.132 0.000 0.846 59 Q CB -1.081 27.727 28.738 0.116 0.000 0.902 59 Q HN 0.441 nan 8.270 nan 0.000 0.421 60 T N 0.592 115.273 114.554 0.212 0.000 2.788 60 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 60 T C 1.816 176.327 174.700 -0.316 0.000 1.044 60 T CA 1.144 63.220 62.100 -0.039 0.000 1.139 60 T CB -0.457 68.396 68.868 -0.026 0.000 0.867 60 T HN 0.428 nan 8.240 nan 0.000 0.454 61 A N 1.146 123.817 122.820 -0.248 0.000 1.908 61 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 61 A C 2.557 180.003 177.584 -0.229 0.000 1.181 61 A CA 1.571 53.435 52.037 -0.288 0.000 0.627 61 A CB -1.080 17.785 19.000 -0.225 0.000 0.818 61 A HN 0.377 nan 8.150 nan 0.000 0.445 62 V N -0.290 119.550 119.914 -0.124 0.000 2.490 62 V HA -0.219 3.900 4.120 -0.001 0.000 0.250 62 V C 2.469 178.500 176.094 -0.105 0.000 1.061 62 V CA 1.851 64.105 62.300 -0.077 0.000 1.064 62 V CB -0.796 31.027 31.823 -0.000 0.000 0.670 62 V HN 0.620 nan 8.190 nan 0.000 0.461 63 L N -0.061 121.067 121.223 -0.159 0.000 2.056 63 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 63 L C 2.153 178.823 176.870 -0.334 0.000 1.078 63 L CA 1.807 56.495 54.840 -0.252 0.000 0.749 63 L CB -0.425 41.310 42.059 -0.540 0.000 0.901 63 L HN 0.199 nan 8.230 nan 0.000 0.433 64 I N -0.398 119.882 120.570 -0.484 0.000 2.226 64 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 64 I C 2.369 178.309 176.117 -0.295 0.000 1.100 64 I CA 1.455 62.434 61.300 -0.535 0.000 1.374 64 I CB -0.423 37.139 38.000 -0.730 0.000 1.057 64 I HN 0.362 nan 8.210 nan 0.000 0.413 65 E N 0.234 120.295 120.200 -0.233 0.000 2.150 65 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 65 E C 2.129 178.664 176.600 -0.108 0.000 0.985 65 E CA 1.603 57.914 56.400 -0.148 0.000 0.814 65 E CB -0.163 29.464 29.700 -0.122 0.000 0.752 65 E HN 0.477 nan 8.360 nan 0.000 0.466 66 T N 1.852 116.342 114.554 -0.107 0.000 2.708 66 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 66 T C 2.022 176.684 174.700 -0.064 0.000 1.037 66 T CA 0.810 62.872 62.100 -0.064 0.000 1.146 66 T CB -0.187 68.654 68.868 -0.045 0.000 0.865 66 T HN 0.083 nan 8.240 nan 0.000 0.435 67 L N 0.393 121.555 121.223 -0.101 0.000 2.083 67 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 67 L C 2.594 179.418 176.870 -0.078 0.000 1.083 67 L CA 1.380 56.165 54.840 -0.091 0.000 0.752 67 L CB -0.454 41.546 42.059 -0.098 0.000 0.899 67 L HN 0.219 nan 8.230 nan 0.000 0.433 68 K N -0.434 119.919 120.400 -0.080 0.000 2.057 68 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 68 K C 2.008 178.584 176.600 -0.041 0.000 1.050 68 K CA 0.975 57.226 56.287 -0.059 0.000 0.935 68 K CB -0.240 32.220 32.500 -0.065 0.000 0.715 68 K HN 0.045 nan 8.250 nan 0.000 0.439 69 V N 1.866 121.758 119.914 -0.036 0.000 2.688 69 V HA -0.181 3.938 4.120 -0.001 0.000 0.256 69 V C 1.779 177.876 176.094 0.005 0.000 1.084 69 V CA 1.406 63.698 62.300 -0.013 0.000 1.103 69 V CB -0.387 31.431 31.823 -0.008 0.000 0.688 69 V HN 0.318 nan 8.190 nan 0.000 0.480 70 L N -0.442 120.778 121.223 -0.005 0.000 2.592 70 L HA 0.302 4.642 4.340 -0.001 0.000 0.227 70 L C 1.742 178.601 176.870 -0.018 0.000 1.127 70 L CA 0.932 55.776 54.840 0.006 0.000 0.884 70 L CB -0.077 41.969 42.059 -0.022 0.000 1.065 70 L HN 0.532 nan 8.230 nan 0.000 0.457 71 G N -0.255 108.527 108.800 -0.029 0.000 2.253 71 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.209 71 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.209 71 G C 0.498 175.358 174.900 -0.068 0.000 0.997 71 G CA -0.135 44.945 45.100 -0.034 0.000 0.640 71 G HN 0.420 nan 8.290 nan 0.000 0.496 72 A N 0.474 123.233 122.820 -0.102 0.000 2.483 72 A HA 0.548 4.867 4.320 -0.001 0.000 0.238 72 A C 0.321 177.879 177.584 -0.043 0.000 1.070 72 A CA 0.637 52.597 52.037 -0.128 0.000 0.770 72 A CB 0.201 19.117 19.000 -0.140 0.000 1.008 72 A HN 0.455 nan 8.150 nan 0.000 0.497 73 E N 0.103 120.301 120.200 -0.003 0.000 2.175 73 E HA 0.464 4.813 4.350 -0.001 0.000 0.278 73 E C -0.522 176.245 176.600 0.278 0.000 0.969 73 E CA -0.569 55.913 56.400 0.136 0.000 0.796 73 E CB 1.763 31.592 29.700 0.215 0.000 1.104 73 E HN 0.636 nan 8.360 nan 0.000 0.395 74 V N 0.767 120.816 119.914 0.226 0.000 3.001 74 V HA 0.686 4.805 4.120 -0.001 0.000 0.314 74 V C -0.827 175.285 176.094 0.030 0.000 1.099 74 V CA -0.961 61.482 62.300 0.237 0.000 0.989 74 V CB 2.053 34.027 31.823 0.251 0.000 1.040 74 V HN 0.612 nan 8.190 nan 0.000 0.434 75 R N 3.010 123.462 120.500 -0.080 0.000 2.513 75 R HA 0.499 4.838 4.340 -0.001 0.000 0.301 75 R C -1.573 174.706 176.300 -0.036 0.000 0.968 75 R CA -0.412 55.556 56.100 -0.221 0.000 0.872 75 R CB 2.136 32.069 30.300 -0.612 0.000 1.177 75 R HN 0.877 nan 8.270 nan 0.000 0.444 76 W N 1.761 122.944 121.300 -0.195 0.000 2.761 76 W HA 0.716 5.375 4.660 -0.002 0.000 0.340 76 W C -1.162 175.316 176.519 -0.068 0.000 1.072 76 W CA -0.415 56.839 57.345 -0.152 0.000 1.215 76 W CB 2.292 31.646 29.460 -0.176 0.000 1.420 76 W HN 0.644 nan 8.180 nan 0.000 0.519 77 A N 2.039 124.764 122.820 -0.158 0.000 2.566 77 A HA 0.573 4.892 4.320 -0.001 0.000 0.292 77 A C -1.039 176.549 177.584 0.008 0.000 1.112 77 A CA -0.476 51.564 52.037 0.004 0.000 0.707 77 A CB 1.779 20.760 19.000 -0.032 0.000 1.302 77 A HN 0.380 nan 8.150 nan 0.000 0.409 78 S N -1.126 114.648 115.700 0.124 0.000 2.632 78 S HA 0.339 4.809 4.470 -0.001 0.000 0.271 78 S C 0.876 175.549 174.600 0.122 0.000 1.260 78 S CA 0.035 58.313 58.200 0.130 0.000 1.010 78 S CB 0.473 63.768 63.200 0.159 0.000 0.965 78 S HN 1.671 nan 8.310 nan 0.000 0.534 79 C N 2.883 122.174 119.300 -0.016 0.000 2.688 79 C HA 0.556 5.015 4.460 -0.001 0.000 0.297 79 C C 0.231 175.146 174.990 -0.124 0.000 1.308 79 C CA -0.922 58.096 59.018 0.000 0.000 1.726 79 C CB -2.021 25.639 27.740 -0.133 0.000 1.982 79 C HN 0.725 nan 8.230 nan 0.000 0.604 80 N N 0.916 119.523 118.700 -0.155 0.000 2.446 80 N HA 0.246 4.985 4.740 -0.001 0.000 0.272 80 N C 0.475 175.798 175.510 -0.312 0.000 1.127 80 N CA -0.366 52.508 53.050 -0.293 0.000 0.896 80 N CB 1.524 40.008 38.487 -0.005 0.000 1.658 80 N HN 0.372 nan 8.380 nan 0.000 0.483 81 I N -0.808 119.424 120.570 -0.563 0.000 2.756 81 I HA 0.040 4.210 4.170 -0.001 0.000 0.262 81 I C 0.100 176.011 176.117 -0.344 0.000 1.225 81 I CA 1.090 62.073 61.300 -0.528 0.000 1.472 81 I CB -0.245 37.279 38.000 -0.793 0.000 1.094 81 I HN 0.190 nan 8.210 nan 0.000 0.454 82 F N 1.210 121.140 119.950 -0.034 0.000 2.682 82 F HA 0.218 4.745 4.527 -0.001 0.000 0.308 82 F C 2.382 178.185 175.800 0.005 0.000 1.093 82 F CA -0.070 57.928 58.000 -0.004 0.000 1.244 82 F CB -0.256 38.738 39.000 -0.010 0.000 1.052 82 F HN 0.143 nan 8.300 nan 0.000 0.573 83 S N -1.889 113.907 115.700 0.159 0.000 2.548 83 S HA 0.055 4.524 4.470 -0.001 0.000 0.215 83 S C 0.918 175.577 174.600 0.098 0.000 0.976 83 S CA -0.034 58.230 58.200 0.106 0.000 0.908 83 S CB -0.828 62.445 63.200 0.122 0.000 0.781 83 S HN 0.062 nan 8.310 nan 0.000 0.519 84 T N 3.373 117.990 114.554 0.106 0.000 2.932 84 T HA 0.114 4.463 4.350 -0.001 0.000 0.312 84 T C -0.223 174.485 174.700 0.012 0.000 1.071 84 T CA 0.305 62.442 62.100 0.061 0.000 1.128 84 T CB 0.485 69.391 68.868 0.063 0.000 0.984 84 T HN 0.431 nan 8.240 nan 0.000 0.549 85 Q N 2.308 122.062 119.800 -0.077 0.000 2.400 85 Q HA 0.154 4.493 4.340 -0.001 0.000 0.255 85 Q C 0.340 176.202 176.000 -0.230 0.000 1.008 85 Q CA -0.752 54.948 55.803 -0.171 0.000 0.841 85 Q CB 1.225 29.742 28.738 -0.368 0.000 1.220 85 Q HN 0.563 nan 8.270 nan 0.000 0.474 86 D N 1.703 122.061 120.400 -0.071 0.000 2.157 86 D HA -0.251 4.388 4.640 -0.001 0.000 0.191 86 D C 1.703 177.943 176.300 -0.100 0.000 1.004 86 D CA 1.787 55.767 54.000 -0.033 0.000 0.854 86 D CB 0.045 40.890 40.800 0.075 0.000 0.936 86 D HN 0.690 nan 8.370 nan 0.000 0.446 87 H N -0.249 118.649 119.070 -0.287 0.000 2.495 87 H HA 0.232 4.787 4.556 -0.001 0.000 0.287 87 H C 1.839 176.978 175.328 -0.316 0.000 1.033 87 H CA 1.218 57.047 56.048 -0.366 0.000 1.307 87 H CB -0.429 28.811 29.762 -0.869 0.000 1.401 87 H HN 0.115 nan 8.280 nan 0.000 0.555 88 A N 1.904 124.309 122.820 -0.693 0.000 1.872 88 A HA 0.149 4.468 4.320 -0.001 0.000 0.214 88 A C 2.809 180.225 177.584 -0.279 0.000 1.187 88 A CA 1.606 53.367 52.037 -0.459 0.000 0.614 88 A CB -0.980 17.738 19.000 -0.471 0.000 0.826 88 A HN 0.537 nan 8.150 nan 0.000 0.442 89 A N 0.222 122.901 122.820 -0.236 0.000 1.873 89 A HA 0.035 4.354 4.320 -0.001 0.000 0.218 89 A C 2.535 180.021 177.584 -0.163 0.000 1.193 89 A CA 2.565 54.497 52.037 -0.176 0.000 0.629 89 A CB -1.200 17.722 19.000 -0.130 0.000 0.826 89 A HN 1.136 nan 8.150 nan 0.000 0.447 90 A N -0.340 122.403 122.820 -0.128 0.000 1.908 90 A HA 0.109 4.428 4.320 -0.001 0.000 0.218 90 A C 2.524 180.051 177.584 -0.094 0.000 1.181 90 A CA 2.370 54.353 52.037 -0.089 0.000 0.627 90 A CB -1.078 17.904 19.000 -0.029 0.000 0.818 90 A HN 1.189 nan 8.150 nan 0.000 0.445 91 A N -0.335 122.421 122.820 -0.107 0.000 1.933 91 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 91 A C 2.001 179.513 177.584 -0.119 0.000 1.175 91 A CA 1.583 53.563 52.037 -0.096 0.000 0.628 91 A CB -0.427 18.513 19.000 -0.100 0.000 0.814 91 A HN 0.417 nan 8.150 nan 0.000 0.444 92 I N -0.146 120.329 120.570 -0.159 0.000 2.286 92 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 92 I C 2.928 178.942 176.117 -0.171 0.000 1.104 92 I CA 1.326 62.517 61.300 -0.182 0.000 1.397 92 I CB -1.592 36.266 38.000 -0.237 0.000 1.072 92 I HN 0.355 nan 8.210 nan 0.000 0.417 93 A N 0.939 123.654 122.820 -0.174 0.000 1.940 93 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 93 A C 2.460 179.967 177.584 -0.127 0.000 1.176 93 A CA 1.840 53.772 52.037 -0.176 0.000 0.631 93 A CB -0.700 18.193 19.000 -0.179 0.000 0.814 93 A HN 0.409 nan 8.150 nan 0.000 0.446 94 A N -0.454 122.306 122.820 -0.100 0.000 2.172 94 A HA 0.014 4.333 4.320 -0.001 0.000 0.216 94 A C 2.177 179.721 177.584 -0.067 0.000 1.154 94 A CA 1.987 53.982 52.037 -0.070 0.000 0.701 94 A CB -1.030 17.940 19.000 -0.050 0.000 0.789 94 A HN 0.782 nan 8.150 nan 0.000 0.465 95 T N -5.014 109.490 114.554 -0.082 0.000 3.100 95 T HA 0.383 4.732 4.350 -0.001 0.000 0.253 95 T C 1.428 176.086 174.700 -0.070 0.000 1.118 95 T CA 1.160 63.217 62.100 -0.072 0.000 1.058 95 T CB 0.060 68.879 68.868 -0.083 0.000 0.953 95 T HN 1.574 nan 8.240 nan 0.000 0.515 96 G N 0.687 109.437 108.800 -0.083 0.000 2.213 96 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.236 96 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.236 96 G C 0.249 175.088 174.900 -0.101 0.000 0.991 96 G CA 0.041 45.093 45.100 -0.080 0.000 0.629 96 G HN 0.696 nan 8.290 nan 0.000 0.517 97 T N 3.973 118.456 114.554 -0.118 0.000 2.817 97 T HA 0.443 4.792 4.350 -0.001 0.000 0.295 97 T C -2.175 172.397 174.700 -0.214 0.000 0.958 97 T CA -0.064 61.953 62.100 -0.139 0.000 1.157 97 T CB 1.331 70.115 68.868 -0.141 0.000 0.898 97 T HN 0.141 nan 8.240 nan 0.000 0.536 98 P HA 0.284 nan 4.420 nan 0.000 0.271 98 P C -0.905 176.040 177.300 -0.592 0.000 1.226 98 P CA -0.248 62.582 63.100 -0.450 0.000 0.765 98 P CB 0.592 32.104 31.700 -0.312 0.000 0.835 99 V N 5.553 124.938 119.914 -0.881 0.000 2.686 99 V HA 0.617 4.736 4.120 -0.001 0.000 0.306 99 V C -1.784 173.739 176.094 -0.952 0.000 1.065 99 V CA -0.721 61.191 62.300 -0.646 0.000 0.894 99 V CB 1.044 32.671 31.823 -0.327 0.000 1.004 99 V HN 0.234 nan 8.190 nan 0.000 0.424 100 F N 5.987 125.804 119.950 -0.222 0.000 2.552 100 F HA 0.882 5.408 4.527 -0.001 0.000 0.369 100 F C 0.290 175.815 175.800 -0.458 0.000 1.112 100 F CA -0.106 57.601 58.000 -0.488 0.000 1.129 100 F CB 1.760 40.431 39.000 -0.550 0.000 1.360 100 F HN 0.766 nan 8.300 nan 0.000 0.473 101 A N 1.970 124.643 122.820 -0.245 0.000 2.491 101 A HA 0.814 5.133 4.320 -0.001 0.000 0.293 101 A C -1.803 175.770 177.584 -0.017 0.000 1.047 101 A CA -0.657 51.354 52.037 -0.043 0.000 0.735 101 A CB 1.180 20.199 19.000 0.031 0.000 1.281 101 A HN 0.342 nan 8.150 nan 0.000 0.398 102 V N 2.273 122.246 119.914 0.098 0.000 2.709 102 V HA 0.420 4.539 4.120 -0.001 0.000 0.308 102 V C 0.134 176.311 176.094 0.138 0.000 1.062 102 V CA -0.854 61.513 62.300 0.111 0.000 0.901 102 V CB 2.110 34.025 31.823 0.153 0.000 1.003 102 V HN 0.911 nan 8.190 nan 0.000 0.425 103 K N 2.970 123.444 120.400 0.125 0.000 2.363 103 K HA 0.442 4.761 4.320 -0.001 0.000 0.289 103 K C 0.779 177.507 176.600 0.215 0.000 1.063 103 K CA 1.076 57.462 56.287 0.164 0.000 0.967 103 K CB 0.011 32.592 32.500 0.136 0.000 0.987 103 K HN 1.242 nan 8.250 nan 0.000 0.473 104 G N 3.503 112.492 108.800 0.316 0.000 2.270 104 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.224 104 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.224 104 G C -0.322 174.702 174.900 0.206 0.000 1.079 104 G CA 0.192 45.526 45.100 0.389 0.000 0.807 104 G HN 0.757 nan 8.290 nan 0.000 0.492 105 E N 0.237 120.503 120.200 0.110 0.000 2.349 105 E HA 0.586 4.935 4.350 -0.001 0.000 0.262 105 E C 0.841 177.423 176.600 -0.030 0.000 1.088 105 E CA -0.037 56.406 56.400 0.072 0.000 0.899 105 E CB 0.827 30.613 29.700 0.142 0.000 1.044 105 E HN 0.503 nan 8.360 nan 0.000 0.420 106 T N -0.475 114.062 114.554 -0.027 0.000 2.788 106 T HA 0.159 4.508 4.350 -0.001 0.000 0.280 106 T C 1.499 176.151 174.700 -0.080 0.000 0.984 106 T CA -0.694 61.376 62.100 -0.050 0.000 0.972 106 T CB 0.524 69.376 68.868 -0.026 0.000 1.039 106 T HN 0.542 nan 8.240 nan 0.000 0.530 107 L N 0.618 121.809 121.223 -0.053 0.000 2.017 107 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 107 L C 3.603 180.517 176.870 0.074 0.000 1.073 107 L CA 2.169 57.015 54.840 0.011 0.000 0.745 107 L CB -1.401 40.686 42.059 0.046 0.000 0.894 107 L HN 1.038 nan 8.230 nan 0.000 0.432 108 E N 0.622 120.840 120.200 0.030 0.000 2.058 108 E HA -0.298 4.051 4.350 -0.001 0.000 0.194 108 E C 1.910 178.450 176.600 -0.100 0.000 0.997 108 E CA 1.785 58.194 56.400 0.016 0.000 0.801 108 E CB -0.776 28.918 29.700 -0.010 0.000 0.746 108 E HN 0.649 nan 8.360 nan 0.000 0.450 109 E N -1.231 118.845 120.200 -0.207 0.000 2.077 109 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 109 E C 2.050 178.178 176.600 -0.786 0.000 0.989 109 E CA 1.180 57.249 56.400 -0.552 0.000 0.800 109 E CB -0.323 29.114 29.700 -0.439 0.000 0.746 109 E HN 0.680 nan 8.360 nan 0.000 0.452 110 Y N -0.087 119.905 120.300 -0.515 0.000 2.114 110 Y HA -0.276 4.274 4.550 -0.001 0.000 0.282 110 Y C 1.600 177.198 175.900 -0.504 0.000 1.165 110 Y CA 1.702 59.508 58.100 -0.490 0.000 1.148 110 Y CB -0.612 37.538 38.460 -0.517 0.000 0.972 110 Y HN 0.105 nan 8.280 nan 0.000 0.504 111 W N -0.120 120.952 121.300 -0.380 0.000 2.418 111 W HA -0.134 4.525 4.660 -0.001 0.000 0.292 111 W C 2.535 178.807 176.519 -0.412 0.000 1.213 111 W CA 1.630 58.706 57.345 -0.448 0.000 1.283 111 W CB -0.641 28.678 29.460 -0.235 0.000 1.119 111 W HN -0.096 nan 8.180 nan 0.000 0.542 112 T N -0.030 114.421 114.554 -0.171 0.000 2.684 112 T HA -0.274 4.075 4.350 -0.001 0.000 0.267 112 T C 1.357 175.961 174.700 -0.160 0.000 1.036 112 T CA 1.736 63.723 62.100 -0.188 0.000 1.148 112 T CB -0.676 68.045 68.868 -0.245 0.000 0.863 112 T HN 0.019 nan 8.240 nan 0.000 0.436 113 Y N 1.826 121.987 120.300 -0.231 0.000 2.145 113 Y HA -0.086 4.463 4.550 -0.001 0.000 0.286 113 Y C 3.009 178.711 175.900 -0.330 0.000 1.145 113 Y CA 0.299 58.234 58.100 -0.274 0.000 1.148 113 Y CB -1.768 36.626 38.460 -0.110 0.000 0.981 113 Y HN 0.181 nan 8.280 nan 0.000 0.507 114 T N 0.077 114.464 114.554 -0.280 0.000 2.699 114 T HA -0.245 4.104 4.350 -0.001 0.000 0.268 114 T C 1.760 176.374 174.700 -0.144 0.000 1.036 114 T CA 1.770 63.681 62.100 -0.315 0.000 1.147 114 T CB -0.429 68.124 68.868 -0.524 0.000 0.862 114 T HN 0.492 nan 8.240 nan 0.000 0.446 115 D N 0.127 120.400 120.400 -0.211 0.000 2.144 115 D HA -0.123 4.516 4.640 -0.001 0.000 0.200 115 D C 2.080 178.363 176.300 -0.028 0.000 0.978 115 D CA 0.821 54.784 54.000 -0.061 0.000 0.833 115 D CB 0.012 40.757 40.800 -0.091 0.000 0.961 115 D HN 0.229 nan 8.370 nan 0.000 0.470 116 Q N 0.813 120.465 119.800 -0.246 0.000 2.170 116 Q HA -0.127 4.213 4.340 -0.001 0.000 0.203 116 Q C 2.511 178.288 176.000 -0.370 0.000 0.976 116 Q CA 0.701 56.206 55.803 -0.496 0.000 0.858 116 Q CB -0.399 27.611 28.738 -1.213 0.000 0.907 116 Q HN 0.672 nan 8.270 nan 0.000 0.433 117 I N -3.526 116.887 120.570 -0.262 0.000 2.850 117 I HA -0.147 4.022 4.170 -0.001 0.000 0.266 117 I C 0.971 176.792 176.117 -0.492 0.000 1.257 117 I CA 1.175 62.265 61.300 -0.349 0.000 1.465 117 I CB -0.423 37.300 38.000 -0.462 0.000 1.091 117 I HN -0.106 nan 8.210 nan 0.000 0.467 118 F N 0.795 120.722 119.950 -0.039 0.000 2.704 118 F HA 0.251 4.777 4.527 -0.001 0.000 0.304 118 F C 0.921 176.852 175.800 0.218 0.000 1.094 118 F CA -0.209 57.912 58.000 0.202 0.000 1.275 118 F CB 0.122 39.382 39.000 0.433 0.000 1.073 118 F HN 0.049 nan 8.300 nan 0.000 0.586 119 Q N 0.850 120.698 119.800 0.080 0.000 2.835 119 Q HA 0.062 4.402 4.340 -0.001 0.000 0.235 119 Q C -1.170 174.824 176.000 -0.010 0.000 1.313 119 Q CA -0.194 55.645 55.803 0.059 0.000 1.053 119 Q CB -0.677 28.016 28.738 -0.075 0.000 1.443 119 Q HN 0.242 nan 8.270 nan 0.000 0.576 120 W N 2.499 123.861 121.300 0.103 0.000 2.190 120 W HA 0.159 4.818 4.660 -0.001 0.000 0.330 120 W C -1.075 175.481 176.519 0.060 0.000 1.299 120 W CA -1.646 55.744 57.345 0.075 0.000 1.215 120 W CB -0.105 29.395 29.460 0.066 0.000 1.147 120 W HN 0.415 nan 8.180 nan 0.000 0.563 121 P HA -0.188 nan 4.420 nan 0.000 0.220 121 P C 0.850 178.240 177.300 0.150 0.000 1.148 121 P CA 1.674 64.867 63.100 0.155 0.000 0.803 121 P CB 0.153 31.930 31.700 0.127 0.000 0.782 122 D N -1.877 118.634 120.400 0.184 0.000 2.328 122 D HA 0.099 4.738 4.640 -0.001 0.000 0.226 122 D C 1.450 177.819 176.300 0.115 0.000 1.066 122 D CA 0.460 54.533 54.000 0.122 0.000 0.861 122 D CB -0.996 39.860 40.800 0.094 0.000 0.912 122 D HN 0.199 nan 8.370 nan 0.000 0.521 123 G N -0.332 108.563 108.800 0.158 0.000 2.184 123 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.264 123 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.264 123 G C 0.106 175.089 174.900 0.139 0.000 0.975 123 G CA 0.256 45.443 45.100 0.144 0.000 0.642 123 G HN 0.397 nan 8.290 nan 0.000 0.536 124 E N 1.449 121.715 120.200 0.109 0.000 2.313 124 E HA 0.411 4.760 4.350 -0.001 0.000 0.272 124 E C -1.898 174.703 176.600 0.003 0.000 1.038 124 E CA -1.739 54.675 56.400 0.024 0.000 0.863 124 E CB 1.293 30.961 29.700 -0.054 0.000 1.060 124 E HN 0.277 nan 8.360 nan 0.000 0.402 125 P HA 0.080 nan 4.420 nan 0.000 0.274 125 P C -0.279 176.892 177.300 -0.215 0.000 1.246 125 P CA -0.337 62.769 63.100 0.009 0.000 0.795 125 P CB 0.622 32.306 31.700 -0.027 0.000 1.006 126 S N 0.902 116.607 115.700 0.008 0.000 2.589 126 S HA 0.069 4.539 4.470 -0.001 0.000 0.265 126 S C 1.152 175.703 174.600 -0.081 0.000 1.342 126 S CA -0.158 58.001 58.200 -0.068 0.000 1.005 126 S CB -0.221 63.191 63.200 0.353 0.000 0.909 126 S HN 0.634 nan 8.310 nan 0.000 0.555 127 N N -0.669 117.965 118.700 -0.109 0.000 2.159 127 N HA 0.185 4.924 4.740 -0.001 0.000 0.217 127 N C -0.573 174.919 175.510 -0.031 0.000 1.223 127 N CA 0.077 53.097 53.050 -0.049 0.000 0.896 127 N CB 0.277 38.767 38.487 0.004 0.000 1.064 127 N HN 0.291 nan 8.380 nan 0.000 0.518 128 M N 0.628 120.198 119.600 -0.049 0.000 2.531 128 M HA 0.480 4.959 4.480 -0.001 0.000 0.286 128 M C -1.364 174.893 176.300 -0.071 0.000 1.232 128 M CA -0.443 54.813 55.300 -0.073 0.000 0.877 128 M CB 2.598 35.151 32.600 -0.078 0.000 1.726 128 M HN -0.120 nan 8.290 nan 0.000 0.463 129 I N 2.223 122.733 120.570 -0.101 0.000 2.545 129 I HA 0.538 4.707 4.170 -0.001 0.000 0.292 129 I C -1.132 174.924 176.117 -0.102 0.000 1.040 129 I CA -0.803 60.444 61.300 -0.088 0.000 1.068 129 I CB 2.736 40.730 38.000 -0.009 0.000 1.251 129 I HN 0.533 nan 8.210 nan 0.000 0.424 130 L N 5.672 126.797 121.223 -0.165 0.000 2.342 130 L HA 0.544 4.884 4.340 -0.001 0.000 0.276 130 L C -1.528 175.226 176.870 -0.193 0.000 0.997 130 L CA -0.174 54.580 54.840 -0.143 0.000 0.838 130 L CB 1.146 43.137 42.059 -0.114 0.000 1.224 130 L HN 0.518 nan 8.230 nan 0.000 0.416 131 D N 2.534 122.878 120.400 -0.094 0.000 2.527 131 D HA 0.415 5.054 4.640 -0.001 0.000 0.233 131 D C -1.671 174.599 176.300 -0.049 0.000 1.063 131 D CA -0.095 53.859 54.000 -0.076 0.000 0.880 131 D CB 2.441 43.239 40.800 -0.003 0.000 1.457 131 D HN 0.414 nan 8.370 nan 0.000 0.475 132 D N 0.926 121.288 120.400 -0.063 0.000 2.386 132 D HA 0.474 5.114 4.640 -0.001 0.000 0.247 132 D C 0.679 176.894 176.300 -0.142 0.000 1.336 132 D CA 0.127 54.081 54.000 -0.077 0.000 0.976 132 D CB 0.495 41.261 40.800 -0.055 0.000 1.257 132 D HN 0.563 nan 8.370 nan 0.000 0.570 133 G N 2.222 110.846 108.800 -0.293 0.000 2.259 133 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.217 133 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.217 133 G C 1.096 175.983 174.900 -0.022 0.000 1.001 133 G CA 0.518 45.340 45.100 -0.464 0.000 0.627 133 G HN 1.628 nan 8.290 nan 0.000 0.501 134 G N -0.154 108.679 108.800 0.055 0.000 2.157 134 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.248 134 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.248 134 G C 0.656 175.709 174.900 0.255 0.000 0.979 134 G CA 1.102 46.289 45.100 0.146 0.000 0.650 134 G HN 0.731 nan 8.290 nan 0.000 0.529 135 D N 0.529 121.107 120.400 0.297 0.000 2.097 135 D HA 0.154 4.793 4.640 -0.001 0.000 0.195 135 D C 2.694 179.252 176.300 0.430 0.000 0.989 135 D CA 2.008 56.256 54.000 0.415 0.000 0.827 135 D CB -0.398 40.599 40.800 0.327 0.000 0.966 135 D HN 0.698 nan 8.370 nan 0.000 0.456 136 A N -0.226 122.777 122.820 0.304 0.000 1.930 136 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 136 A C 2.292 180.146 177.584 0.450 0.000 1.175 136 A CA 1.864 54.143 52.037 0.403 0.000 0.627 136 A CB -0.816 18.348 19.000 0.272 0.000 0.815 136 A HN 0.203 nan 8.150 nan 0.000 0.443 137 T N -0.108 114.646 114.554 0.335 0.000 2.643 137 T HA -0.207 4.142 4.350 -0.001 0.000 0.264 137 T C 1.983 176.857 174.700 0.290 0.000 1.045 137 T CA 1.719 64.010 62.100 0.318 0.000 1.155 137 T CB -0.374 68.658 68.868 0.273 0.000 0.863 137 T HN 0.530 nan 8.240 nan 0.000 0.420 138 M N 0.083 119.848 119.600 0.275 0.000 2.089 138 M HA -0.235 4.244 4.480 -0.001 0.000 0.257 138 M C 2.185 178.614 176.300 0.216 0.000 1.071 138 M CA 1.934 57.368 55.300 0.224 0.000 1.096 138 M CB -0.418 32.332 32.600 0.250 0.000 1.330 138 M HN 0.345 nan 8.290 nan 0.000 0.403 139 Y N 1.299 121.712 120.300 0.188 0.000 2.081 139 Y HA -0.306 4.243 4.550 -0.001 0.000 0.280 139 Y C 2.003 177.997 175.900 0.155 0.000 1.163 139 Y CA 2.202 60.395 58.100 0.156 0.000 1.135 139 Y CB -0.433 38.217 38.460 0.316 0.000 0.970 139 Y HN 0.264 nan 8.280 nan 0.000 0.498 140 I N -0.082 120.563 120.570 0.124 0.000 2.226 140 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 140 I C 2.463 178.583 176.117 0.005 0.000 1.100 140 I CA 1.387 62.705 61.300 0.030 0.000 1.374 140 I CB -1.408 36.569 38.000 -0.039 0.000 1.057 140 I HN 0.352 nan 8.210 nan 0.000 0.413 141 L N -0.072 121.164 121.223 0.020 0.000 2.072 141 L HA -0.119 4.220 4.340 -0.001 0.000 0.205 141 L C 2.557 179.358 176.870 -0.116 0.000 1.079 141 L CA 1.109 55.936 54.840 -0.022 0.000 0.752 141 L CB -0.304 41.760 42.059 0.009 0.000 0.906 141 L HN 0.107 nan 8.230 nan 0.000 0.436 142 I N -0.292 120.191 120.570 -0.144 0.000 2.353 142 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 142 I C 2.600 178.467 176.117 -0.418 0.000 1.119 142 I CA 1.261 62.431 61.300 -0.217 0.000 1.417 142 I CB -0.815 37.094 38.000 -0.152 0.000 1.078 142 I HN 0.272 nan 8.210 nan 0.000 0.421 143 G N 0.781 109.169 108.800 -0.687 0.000 2.418 143 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 143 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 143 G C 1.870 176.267 174.900 -0.839 0.000 1.158 143 G CA 0.876 45.115 45.100 -1.434 0.000 0.771 143 G HN 0.482 nan 8.290 nan 0.000 0.545 144 A N 0.715 123.311 122.820 -0.373 0.000 1.902 144 A HA 0.017 4.336 4.320 -0.001 0.000 0.217 144 A C 2.448 179.937 177.584 -0.159 0.000 1.181 144 A CA 1.648 53.604 52.037 -0.136 0.000 0.623 144 A CB -0.375 18.593 19.000 -0.054 0.000 0.818 144 A HN 0.355 nan 8.150 nan 0.000 0.443 145 R N -0.516 119.872 120.500 -0.187 0.000 2.081 145 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 145 R C 2.500 178.694 176.300 -0.178 0.000 1.131 145 R CA 1.204 57.210 56.100 -0.157 0.000 0.960 145 R CB -0.507 29.704 30.300 -0.148 0.000 0.856 145 R HN 0.504 nan 8.270 nan 0.000 0.436 146 A N 1.379 124.049 122.820 -0.251 0.000 1.917 146 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 146 A C 1.897 179.373 177.584 -0.179 0.000 1.182 146 A CA 1.604 53.492 52.037 -0.249 0.000 0.633 146 A CB -0.400 18.393 19.000 -0.344 0.000 0.819 146 A HN 0.346 nan 8.150 nan 0.000 0.448 147 E N -0.619 119.482 120.200 -0.165 0.000 2.150 147 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 147 E C 2.009 178.572 176.600 -0.062 0.000 0.985 147 E CA 0.780 57.132 56.400 -0.079 0.000 0.814 147 E CB -0.211 29.480 29.700 -0.015 0.000 0.752 147 E HN 0.620 nan 8.360 nan 0.000 0.466 148 A N 0.127 122.902 122.820 -0.075 0.000 2.235 148 A HA 0.185 4.504 4.320 -0.001 0.000 0.208 148 A C 1.679 179.225 177.584 -0.064 0.000 1.172 148 A CA 0.987 52.987 52.037 -0.060 0.000 0.786 148 A CB -0.207 18.756 19.000 -0.060 0.000 0.804 148 A HN 0.352 nan 8.150 nan 0.000 0.479 149 G N -1.046 107.706 108.800 -0.079 0.000 2.176 149 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.232 149 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.232 149 G C 0.031 174.879 174.900 -0.087 0.000 0.986 149 G CA 0.246 45.300 45.100 -0.076 0.000 0.643 149 G HN 0.625 nan 8.290 nan 0.000 0.522 150 E N 0.663 120.803 120.200 -0.100 0.000 2.398 150 E HA 0.310 4.660 4.350 -0.001 0.000 0.263 150 E C -0.446 176.075 176.600 -0.133 0.000 1.046 150 E CA -0.251 56.086 56.400 -0.106 0.000 0.908 150 E CB 0.386 30.022 29.700 -0.107 0.000 0.963 150 E HN 0.118 nan 8.360 nan 0.000 0.431 151 D N 3.835 124.161 120.400 -0.124 0.000 2.563 151 D HA 0.035 4.674 4.640 -0.001 0.000 0.222 151 D C 0.278 176.466 176.300 -0.186 0.000 1.145 151 D CA -0.212 53.700 54.000 -0.147 0.000 1.001 151 D CB 0.238 40.971 40.800 -0.111 0.000 1.049 151 D HN 0.219 nan 8.370 nan 0.000 0.515 152 V N 0.839 120.598 119.914 -0.258 0.000 3.528 152 V HA 0.306 4.425 4.120 -0.001 0.000 0.294 152 V C 0.920 176.652 176.094 -0.604 0.000 1.404 152 V CA -0.032 62.081 62.300 -0.313 0.000 1.065 152 V CB -0.387 31.278 31.823 -0.263 0.000 0.904 152 V HN 0.340 nan 8.190 nan 0.000 0.435 153 L N 0.572 121.395 121.223 -0.667 0.000 3.066 153 L HA 0.504 4.843 4.340 -0.001 0.000 0.265 153 L C 0.546 176.986 176.870 -0.717 0.000 1.232 153 L CA 0.295 54.460 54.840 -1.125 0.000 1.031 153 L CB 0.750 42.394 42.059 -0.693 0.000 1.379 153 L HN 0.304 nan 8.230 nan 0.000 0.563 154 S N -0.233 115.227 115.700 -0.399 0.000 2.599 154 S HA 0.590 5.060 4.470 -0.001 0.000 0.294 154 S C 0.615 175.230 174.600 0.024 0.000 1.094 154 S CA 0.552 58.683 58.200 -0.115 0.000 0.931 154 S CB 1.512 64.651 63.200 -0.102 0.000 1.093 154 S HN 0.403 nan 8.310 nan 0.000 0.488 155 N N 0.993 119.733 118.700 0.068 0.000 2.758 155 N HA -0.110 4.630 4.740 -0.001 0.000 0.248 155 N C -2.169 173.423 175.510 0.137 0.000 1.076 155 N CA 0.773 53.870 53.050 0.078 0.000 0.696 155 N CB -2.556 35.955 38.487 0.039 0.000 0.979 155 N HN 0.579 nan 8.380 nan 0.000 0.550 156 P HA 0.332 nan 4.420 nan 0.000 0.264 156 P C 1.035 178.337 177.300 0.003 0.000 1.193 156 P CA 1.153 64.326 63.100 0.122 0.000 0.763 156 P CB 0.526 32.207 31.700 -0.031 0.000 0.810 157 Q N 1.718 121.500 119.800 -0.030 0.000 2.163 157 Q HA 0.203 4.542 4.340 -0.001 0.000 0.198 157 Q C 1.565 177.532 176.000 -0.056 0.000 0.954 157 Q CA 1.619 57.404 55.803 -0.030 0.000 0.851 157 Q CB -0.737 27.990 28.738 -0.018 0.000 0.928 157 Q HN 0.775 nan 8.270 nan 0.000 0.459 158 S N -0.956 114.683 115.700 -0.101 0.000 2.648 158 S HA 0.593 5.063 4.470 -0.001 0.000 0.305 158 S C 1.184 175.716 174.600 -0.112 0.000 1.094 158 S CA 0.326 58.469 58.200 -0.094 0.000 0.983 158 S CB 0.635 63.778 63.200 -0.096 0.000 1.101 158 S HN 0.674 nan 8.310 nan 0.000 0.514 159 E N 0.125 120.279 120.200 -0.077 0.000 2.085 159 E HA -0.030 4.319 4.350 -0.001 0.000 0.194 159 E C 2.007 178.559 176.600 -0.080 0.000 0.994 159 E CA 2.351 58.709 56.400 -0.070 0.000 0.801 159 E CB -1.795 27.879 29.700 -0.045 0.000 0.743 159 E HN 1.057 nan 8.360 nan 0.000 0.453 160 E N 0.583 120.747 120.200 -0.061 0.000 2.118 160 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 160 E C 1.917 178.446 176.600 -0.118 0.000 0.992 160 E CA 1.485 57.882 56.400 -0.006 0.000 0.804 160 E CB -0.562 29.150 29.700 0.020 0.000 0.741 160 E HN 0.779 nan 8.360 nan 0.000 0.458 161 E N -0.719 119.313 120.200 -0.279 0.000 2.072 161 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 161 E C 2.610 178.630 176.600 -0.967 0.000 0.982 161 E CA 1.145 57.166 56.400 -0.632 0.000 0.803 161 E CB -0.005 29.350 29.700 -0.575 0.000 0.755 161 E HN 0.665 nan 8.360 nan 0.000 0.453 162 E N 0.506 120.387 120.200 -0.532 0.000 2.051 162 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 162 E C 2.044 178.508 176.600 -0.227 0.000 0.991 162 E CA 1.413 57.613 56.400 -0.334 0.000 0.799 162 E CB -1.310 28.306 29.700 -0.140 0.000 0.748 162 E HN 0.229 nan 8.360 nan 0.000 0.449 163 V N -0.159 119.650 119.914 -0.175 0.000 2.515 163 V HA -0.139 3.980 4.120 -0.001 0.000 0.250 163 V C 2.557 178.504 176.094 -0.245 0.000 1.058 163 V CA 2.189 64.434 62.300 -0.092 0.000 1.064 163 V CB -0.132 31.726 31.823 0.059 0.000 0.675 163 V HN 0.546 nan 8.190 nan 0.000 0.461 164 L N -0.382 120.505 121.223 -0.560 0.000 2.083 164 L HA -0.020 4.319 4.340 -0.001 0.000 0.209 164 L C 2.254 178.945 176.870 -0.298 0.000 1.083 164 L CA 2.263 56.533 54.840 -0.950 0.000 0.752 164 L CB -0.923 40.461 42.059 -1.125 0.000 0.899 164 L HN 0.308 nan 8.230 nan 0.000 0.433 165 F N 0.499 120.280 119.950 -0.281 0.000 2.113 165 F HA -0.003 4.523 4.527 -0.001 0.000 0.297 165 F C 2.693 178.410 175.800 -0.137 0.000 1.103 165 F CA 0.695 58.578 58.000 -0.194 0.000 1.248 165 F CB -1.768 37.145 39.000 -0.145 0.000 0.999 165 F HN 0.230 nan 8.300 nan 0.000 0.475 166 A N -0.175 122.700 122.820 0.092 0.000 1.917 166 A HA -0.311 4.008 4.320 -0.001 0.000 0.219 166 A C 2.171 179.779 177.584 0.039 0.000 1.182 166 A CA 2.200 54.263 52.037 0.043 0.000 0.633 166 A CB -1.016 17.996 19.000 0.019 0.000 0.819 166 A HN 0.391 nan 8.150 nan 0.000 0.448 167 Q N 0.131 119.949 119.800 0.030 0.000 2.119 167 Q HA -0.084 4.256 4.340 -0.001 0.000 0.201 167 Q C 1.736 177.852 176.000 0.195 0.000 0.972 167 Q CA 1.901 57.761 55.803 0.095 0.000 0.847 167 Q CB -0.489 28.305 28.738 0.094 0.000 0.903 167 Q HN 0.699 nan 8.270 nan 0.000 0.433 168 I N 0.091 120.755 120.570 0.157 0.000 2.179 168 I HA -0.310 3.859 4.170 -0.001 0.000 0.242 168 I C 2.220 178.373 176.117 0.060 0.000 1.088 168 I CA 1.497 62.848 61.300 0.085 0.000 1.357 168 I CB -0.350 37.527 38.000 -0.205 0.000 1.051 168 I HN 0.214 nan 8.210 nan 0.000 0.409 169 K N 0.964 121.370 120.400 0.009 0.000 2.020 169 K HA -0.264 4.056 4.320 -0.001 0.000 0.212 169 K C 2.171 178.798 176.600 0.045 0.000 1.050 169 K CA 1.675 57.964 56.287 0.005 0.000 0.929 169 K CB -0.270 32.224 32.500 -0.010 0.000 0.714 169 K HN 0.156 nan 8.250 nan 0.000 0.443 170 K N 0.858 121.288 120.400 0.051 0.000 2.077 170 K HA -0.292 4.028 4.320 -0.001 0.000 0.213 170 K C 2.289 178.916 176.600 0.044 0.000 1.051 170 K CA 1.920 58.232 56.287 0.042 0.000 0.929 170 K CB -0.059 32.463 32.500 0.038 0.000 0.715 170 K HN -0.079 nan 8.250 nan 0.000 0.451 171 R N 0.762 121.318 120.500 0.094 0.000 2.073 171 R HA 0.026 4.365 4.340 -0.001 0.000 0.229 171 R C 2.112 178.464 176.300 0.085 0.000 1.120 171 R CA 1.663 57.782 56.100 0.031 0.000 0.967 171 R CB -0.445 29.874 30.300 0.032 0.000 0.862 171 R HN 0.267 nan 8.270 nan 0.000 0.436 172 M N -0.105 119.629 119.600 0.224 0.000 2.106 172 M HA -0.159 4.321 4.480 -0.001 0.000 0.259 172 M C 2.219 178.570 176.300 0.086 0.000 1.068 172 M CA 2.169 57.581 55.300 0.188 0.000 1.100 172 M CB -0.397 32.278 32.600 0.124 0.000 1.351 172 M HN 0.346 nan 8.290 nan 0.000 0.404 173 A N 0.092 122.942 122.820 0.050 0.000 1.873 173 A HA 0.013 4.332 4.320 -0.001 0.000 0.215 173 A C 2.357 179.950 177.584 0.015 0.000 1.186 173 A CA 1.751 53.803 52.037 0.025 0.000 0.616 173 A CB -0.924 18.085 19.000 0.014 0.000 0.823 173 A HN 0.488 nan 8.150 nan 0.000 0.442 174 A N -0.569 122.251 122.820 0.001 0.000 1.877 174 A HA 0.075 4.395 4.320 -0.001 0.000 0.216 174 A C 1.470 179.045 177.584 -0.016 0.000 1.186 174 A CA 1.981 54.008 52.037 -0.018 0.000 0.620 174 A CB -0.782 18.190 19.000 -0.046 0.000 0.822 174 A HN 0.920 nan 8.150 nan 0.000 0.443 175 T N -1.785 112.759 114.554 -0.017 0.000 3.209 175 T HA 0.495 4.844 4.350 -0.001 0.000 0.366 175 T C -3.130 171.616 174.700 0.076 0.000 1.293 175 T CA -1.779 60.330 62.100 0.015 0.000 1.417 175 T CB 1.435 70.294 68.868 -0.014 0.000 1.013 175 T HN 0.136 nan 8.240 nan 0.000 0.572 176 P HA 0.317 nan 4.420 nan 0.000 0.266 176 P C 1.206 178.566 177.300 0.099 0.000 1.195 176 P CA 0.975 64.128 63.100 0.088 0.000 0.768 176 P CB 0.643 32.376 31.700 0.053 0.000 0.838 177 G N 2.638 111.506 108.800 0.114 0.000 2.253 177 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.251 177 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.251 177 G C 0.668 175.616 174.900 0.079 0.000 0.998 177 G CA 0.295 45.445 45.100 0.082 0.000 0.621 177 G HN 0.503 nan 8.290 nan 0.000 0.524 178 F N 1.211 121.139 119.950 -0.036 0.000 2.063 178 F HA -0.018 4.508 4.527 -0.001 0.000 0.298 178 F C 2.271 177.955 175.800 -0.194 0.000 1.109 178 F CA 2.797 60.706 58.000 -0.151 0.000 1.212 178 F CB -0.446 38.376 39.000 -0.296 0.000 0.973 178 F HN 0.168 nan 8.300 nan 0.000 0.480 179 F N 0.533 120.336 119.950 -0.245 0.000 2.146 179 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 179 F C 2.562 178.159 175.800 -0.338 0.000 1.096 179 F CA 1.896 59.648 58.000 -0.415 0.000 1.275 179 F CB -1.294 37.589 39.000 -0.194 0.000 1.008 179 F HN -0.085 nan 8.300 nan 0.000 0.480 180 T N -0.429 114.117 114.554 -0.012 0.000 2.777 180 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 180 T C 2.333 176.984 174.700 -0.082 0.000 1.040 180 T CA 1.939 64.019 62.100 -0.033 0.000 1.141 180 T CB -0.649 68.215 68.868 -0.006 0.000 0.868 180 T HN 0.322 nan 8.240 nan 0.000 0.444 181 K N 1.146 121.473 120.400 -0.122 0.000 2.147 181 K HA -0.054 4.266 4.320 -0.001 0.000 0.205 181 K C 2.073 178.568 176.600 -0.176 0.000 1.049 181 K CA 1.744 57.957 56.287 -0.122 0.000 0.936 181 K CB -0.865 31.576 32.500 -0.098 0.000 0.722 181 K HN 0.456 nan 8.250 nan 0.000 0.446 182 Q N 0.096 119.695 119.800 -0.335 0.000 2.096 182 Q HA 0.021 4.360 4.340 -0.001 0.000 0.197 182 Q C 2.232 178.137 176.000 -0.158 0.000 0.964 182 Q CA 1.504 57.108 55.803 -0.331 0.000 0.838 182 Q CB -0.094 28.224 28.738 -0.701 0.000 0.906 182 Q HN 0.608 nan 8.270 nan 0.000 0.444 183 R N -0.438 119.995 120.500 -0.112 0.000 2.103 183 R HA -0.177 4.162 4.340 -0.001 0.000 0.242 183 R C 1.917 178.272 176.300 0.091 0.000 1.142 183 R CA 1.683 57.814 56.100 0.052 0.000 0.960 183 R CB -0.502 29.831 30.300 0.054 0.000 0.858 183 R HN 0.346 nan 8.270 nan 0.000 0.439 184 A N -0.013 122.820 122.820 0.021 0.000 2.014 184 A HA 0.038 4.357 4.320 -0.001 0.000 0.218 184 A C 2.078 179.673 177.584 0.019 0.000 1.163 184 A CA 1.344 53.400 52.037 0.032 0.000 0.652 184 A CB -0.321 18.679 19.000 0.001 0.000 0.808 184 A HN 0.522 nan 8.150 nan 0.000 0.449 185 A N -0.830 121.979 122.820 -0.018 0.000 2.218 185 A HA 0.350 4.669 4.320 -0.001 0.000 0.209 185 A C 0.608 178.162 177.584 -0.050 0.000 1.168 185 A CA -0.067 51.949 52.037 -0.035 0.000 0.804 185 A CB -0.099 18.869 19.000 -0.054 0.000 0.834 185 A HN 0.295 nan 8.150 nan 0.000 0.482 186 I N 1.137 121.659 120.570 -0.080 0.000 2.421 186 I HA 0.084 4.254 4.170 -0.001 0.000 0.291 186 I C 0.823 176.821 176.117 -0.199 0.000 1.089 186 I CA 0.272 61.434 61.300 -0.230 0.000 1.354 186 I CB 0.610 38.251 38.000 -0.598 0.000 1.413 186 I HN 0.276 nan 8.210 nan 0.000 0.513 187 K N 4.205 124.530 120.400 -0.124 0.000 2.155 187 K HA 0.111 4.431 4.320 -0.001 0.000 0.203 187 K C 0.967 177.515 176.600 -0.088 0.000 1.052 187 K CA 0.614 56.864 56.287 -0.061 0.000 0.948 187 K CB 0.208 32.698 32.500 -0.015 0.000 0.728 187 K HN 0.855 nan 8.250 nan 0.000 0.448 188 G N -0.345 108.336 108.800 -0.198 0.000 2.547 188 G HA2 0.382 4.342 3.960 -0.001 0.000 0.291 188 G HA3 0.382 4.342 3.960 -0.001 0.000 0.291 188 G C -2.150 172.614 174.900 -0.227 0.000 1.471 188 G CA -0.657 44.339 45.100 -0.173 0.000 0.798 188 G HN -0.076 nan 8.290 nan 0.000 0.504 189 V N 0.370 120.229 119.914 -0.090 0.000 2.680 189 V HA 0.883 5.002 4.120 -0.001 0.000 0.309 189 V C 0.049 176.145 176.094 0.004 0.000 1.052 189 V CA 0.135 62.414 62.300 -0.035 0.000 0.908 189 V CB 2.096 33.974 31.823 0.092 0.000 1.001 189 V HN 1.475 nan 8.190 nan 0.000 0.431 190 T N 2.482 117.027 114.554 -0.015 0.000 2.823 190 T HA 0.735 5.084 4.350 -0.001 0.000 0.279 190 T C -0.697 174.007 174.700 0.006 0.000 0.998 190 T CA -0.552 61.546 62.100 -0.004 0.000 0.994 190 T CB 1.576 70.436 68.868 -0.013 0.000 0.960 190 T HN 0.808 nan 8.240 nan 0.000 0.448 191 E N 1.613 121.821 120.200 0.013 0.000 2.199 191 E HA 0.342 4.691 4.350 -0.001 0.000 0.265 191 E C 0.604 177.214 176.600 0.015 0.000 0.882 191 E CA -0.687 55.716 56.400 0.005 0.000 0.759 191 E CB 1.934 31.628 29.700 -0.010 0.000 1.148 191 E HN 0.774 nan 8.360 nan 0.000 0.412 192 E N 2.714 122.928 120.200 0.023 0.000 2.076 192 E HA 0.031 4.381 4.350 -0.001 0.000 0.190 192 E C 0.061 176.687 176.600 0.044 0.000 0.979 192 E CA 0.941 57.381 56.400 0.066 0.000 0.807 192 E CB 0.263 30.029 29.700 0.110 0.000 0.761 192 E HN 0.411 nan 8.360 nan 0.000 0.454 193 T N -1.659 112.886 114.554 -0.016 0.000 2.916 193 T HA 0.275 4.624 4.350 -0.001 0.000 0.292 193 T C 0.747 175.415 174.700 -0.054 0.000 1.055 193 T CA -0.031 62.050 62.100 -0.032 0.000 1.009 193 T CB 1.428 70.251 68.868 -0.076 0.000 1.118 193 T HN 0.099 nan 8.240 nan 0.000 0.497 194 T N 1.946 116.488 114.554 -0.020 0.000 2.597 194 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 194 T C 1.967 176.658 174.700 -0.015 0.000 1.053 194 T CA 2.375 64.478 62.100 0.005 0.000 1.165 194 T CB -0.777 68.107 68.868 0.027 0.000 0.863 194 T HN 0.715 nan 8.240 nan 0.000 0.427 195 T N 0.968 115.478 114.554 -0.073 0.000 2.759 195 T HA -0.035 4.315 4.350 -0.001 0.000 0.269 195 T C 2.238 176.900 174.700 -0.063 0.000 1.042 195 T CA 1.359 63.419 62.100 -0.068 0.000 1.140 195 T CB -0.853 67.914 68.868 -0.167 0.000 0.864 195 T HN 0.574 nan 8.240 nan 0.000 0.455 196 G N 0.642 109.347 108.800 -0.157 0.000 2.402 196 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.216 196 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.216 196 G C 1.693 176.565 174.900 -0.047 0.000 1.162 196 G CA 0.702 45.751 45.100 -0.085 0.000 0.777 196 G HN 0.433 nan 8.290 nan 0.000 0.539 197 V N 1.384 121.258 119.914 -0.065 0.000 2.407 197 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 197 V C 2.621 178.654 176.094 -0.101 0.000 1.055 197 V CA 2.043 64.265 62.300 -0.130 0.000 1.049 197 V CB -0.501 31.269 31.823 -0.088 0.000 0.662 197 V HN 0.448 nan 8.190 nan 0.000 0.455 198 N N 0.330 119.058 118.700 0.048 0.000 2.120 198 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 198 N C 1.950 177.532 175.510 0.120 0.000 1.024 198 N CA 1.529 54.666 53.050 0.146 0.000 0.852 198 N CB -0.198 38.372 38.487 0.138 0.000 1.003 198 N HN 0.357 nan 8.380 nan 0.000 0.424 199 R N -0.255 120.295 120.500 0.083 0.000 2.081 199 R HA -0.010 4.330 4.340 -0.001 0.000 0.235 199 R C 2.192 178.524 176.300 0.053 0.000 1.131 199 R CA 1.120 57.273 56.100 0.089 0.000 0.960 199 R CB -0.339 30.027 30.300 0.110 0.000 0.856 199 R HN 0.275 nan 8.270 nan 0.000 0.436 200 L N -0.852 120.363 121.223 -0.013 0.000 2.012 200 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 200 L C 2.109 178.956 176.870 -0.038 0.000 1.073 200 L CA 1.303 56.101 54.840 -0.069 0.000 0.748 200 L CB -0.448 41.503 42.059 -0.181 0.000 0.891 200 L HN 0.219 nan 8.230 nan 0.000 0.431 201 Y N 0.213 120.535 120.300 0.037 0.000 2.224 201 Y HA -0.286 4.264 4.550 -0.001 0.000 0.289 201 Y C 3.044 178.955 175.900 0.018 0.000 1.146 201 Y CA 1.428 59.542 58.100 0.023 0.000 1.182 201 Y CB -1.296 37.179 38.460 0.024 0.000 0.983 201 Y HN 0.291 nan 8.280 nan 0.000 0.524 202 Q N 0.878 120.782 119.800 0.174 0.000 2.030 202 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 202 Q C 2.327 178.368 176.000 0.068 0.000 0.986 202 Q CA 2.207 58.072 55.803 0.104 0.000 0.843 202 Q CB -1.320 27.472 28.738 0.089 0.000 0.904 202 Q HN 0.628 nan 8.270 nan 0.000 0.420 203 L N -0.065 121.188 121.223 0.050 0.000 1.970 203 L HA -0.293 4.047 4.340 -0.001 0.000 0.212 203 L C 3.091 179.966 176.870 0.008 0.000 1.071 203 L CA 2.130 56.977 54.840 0.012 0.000 0.751 203 L CB -0.592 41.458 42.059 -0.016 0.000 0.889 203 L HN 0.564 nan 8.230 nan 0.000 0.432 204 Q N 0.356 120.174 119.800 0.030 0.000 2.077 204 Q HA -0.308 4.031 4.340 -0.001 0.000 0.206 204 Q C 2.337 178.360 176.000 0.038 0.000 0.989 204 Q CA 2.077 57.903 55.803 0.039 0.000 0.853 204 Q CB -0.078 28.718 28.738 0.097 0.000 0.907 204 Q HN 0.346 nan 8.270 nan 0.000 0.418 205 K N 0.099 120.533 120.400 0.058 0.000 2.103 205 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 205 K C 2.013 178.624 176.600 0.017 0.000 1.048 205 K CA 1.788 58.097 56.287 0.036 0.000 0.930 205 K CB -0.065 32.461 32.500 0.043 0.000 0.716 205 K HN 0.069 nan 8.250 nan 0.000 0.444 206 K N 0.267 120.675 120.400 0.014 0.000 2.444 206 K HA 0.078 4.397 4.320 -0.001 0.000 0.193 206 K C 1.032 177.625 176.600 -0.011 0.000 1.024 206 K CA 0.929 57.216 56.287 0.000 0.000 1.077 206 K CB -0.589 31.910 32.500 -0.001 0.000 0.833 206 K HN 0.503 nan 8.250 nan 0.000 0.517 207 G N 0.069 108.861 108.800 -0.012 0.000 2.160 207 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.251 207 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.251 207 G C 0.593 175.466 174.900 -0.045 0.000 1.008 207 G CA 0.403 45.489 45.100 -0.023 0.000 0.724 207 G HN 0.514 nan 8.290 nan 0.000 0.514 208 L N -0.712 120.480 121.223 -0.053 0.000 2.818 208 L HA 0.473 4.812 4.340 -0.001 0.000 0.243 208 L C 0.574 177.361 176.870 -0.139 0.000 1.185 208 L CA -0.394 54.398 54.840 -0.080 0.000 0.988 208 L CB 0.485 42.510 42.059 -0.058 0.000 1.292 208 L HN 0.214 nan 8.230 nan 0.000 0.519 209 L N 2.411 123.541 121.223 -0.155 0.000 2.276 209 L HA 0.472 4.811 4.340 -0.001 0.000 0.286 209 L C -2.075 174.603 176.870 -0.320 0.000 1.024 209 L CA -1.361 53.311 54.840 -0.280 0.000 0.826 209 L CB 0.992 42.951 42.059 -0.167 0.000 1.211 209 L HN -0.181 nan 8.230 nan 0.000 0.422 210 P HA 0.226 nan 4.420 nan 0.000 0.272 210 P C -1.131 176.050 177.300 -0.197 0.000 1.408 210 P CA 0.167 63.074 63.100 -0.321 0.000 0.996 210 P CB -0.065 31.483 31.700 -0.252 0.000 1.481 211 F N -2.813 117.166 119.950 0.048 0.000 2.741 211 F HA 0.704 5.230 4.527 -0.001 0.000 0.313 211 F C -3.140 172.707 175.800 0.079 0.000 1.153 211 F CA -3.539 54.494 58.000 0.055 0.000 0.931 211 F CB -0.219 38.804 39.000 0.038 0.000 1.335 211 F HN -0.430 nan 8.300 nan 0.000 0.460 212 P HA 0.382 nan 4.420 nan 0.000 0.271 212 P C -1.120 176.343 177.300 0.272 0.000 1.216 212 P CA 0.101 63.377 63.100 0.294 0.000 0.776 212 P CB 1.230 33.025 31.700 0.158 0.000 0.881 213 A N 4.357 127.327 122.820 0.249 0.000 2.343 213 A HA 0.604 4.923 4.320 -0.001 0.000 0.316 213 A C -0.268 177.400 177.584 0.140 0.000 1.104 213 A CA -0.798 51.339 52.037 0.166 0.000 0.768 213 A CB 0.806 19.883 19.000 0.130 0.000 1.213 213 A HN 0.402 nan 8.150 nan 0.000 0.456 214 I N 3.037 123.641 120.570 0.057 0.000 2.304 214 I HA 0.111 4.281 4.170 -0.001 0.000 0.291 214 I C 0.074 176.223 176.117 0.054 0.000 1.018 214 I CA -0.407 60.932 61.300 0.064 0.000 1.260 214 I CB 1.038 39.038 38.000 -0.000 0.000 1.390 214 I HN 0.752 nan 8.210 nan 0.000 0.475 215 N N 7.040 125.782 118.700 0.069 0.000 2.466 215 N HA 0.046 4.785 4.740 -0.001 0.000 0.263 215 N C 0.679 176.229 175.510 0.066 0.000 1.178 215 N CA 0.069 53.139 53.050 0.034 0.000 0.983 215 N CB 0.930 39.428 38.487 0.017 0.000 1.331 215 N HN 0.391 nan 8.380 nan 0.000 0.500 216 V N 3.409 123.357 119.914 0.056 0.000 2.548 216 V HA -0.171 3.948 4.120 -0.001 0.000 0.249 216 V C 2.151 178.291 176.094 0.077 0.000 1.055 216 V CA 1.334 63.676 62.300 0.071 0.000 1.065 216 V CB -0.899 30.970 31.823 0.077 0.000 0.681 216 V HN 0.664 nan 8.190 nan 0.000 0.462 217 N N 0.764 119.505 118.700 0.067 0.000 2.137 217 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 217 N C 1.343 176.903 175.510 0.084 0.000 1.017 217 N CA 1.718 54.811 53.050 0.071 0.000 0.859 217 N CB -0.147 38.373 38.487 0.054 0.000 1.002 217 N HN 0.431 nan 8.380 nan 0.000 0.428 218 D N -0.397 120.061 120.400 0.096 0.000 2.325 218 D HA 0.081 4.720 4.640 -0.001 0.000 0.225 218 D C -0.308 176.060 176.300 0.113 0.000 1.096 218 D CA 0.118 54.186 54.000 0.113 0.000 0.844 218 D CB 0.074 40.960 40.800 0.143 0.000 0.925 218 D HN 0.139 nan 8.370 nan 0.000 0.513 219 S N 0.083 115.842 115.700 0.099 0.000 2.560 219 S HA 0.014 4.483 4.470 -0.001 0.000 0.284 219 S C 1.919 176.568 174.600 0.082 0.000 1.327 219 S CA -0.528 57.723 58.200 0.085 0.000 1.055 219 S CB 2.018 65.257 63.200 0.066 0.000 0.868 219 S HN -0.049 nan 8.310 nan 0.000 0.506 220 V N 3.075 123.023 119.914 0.057 0.000 2.343 220 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 220 V C 2.543 178.744 176.094 0.178 0.000 1.051 220 V CA 2.131 64.448 62.300 0.028 0.000 1.036 220 V CB -1.307 30.392 31.823 -0.206 0.000 0.654 220 V HN 1.072 nan 8.190 nan 0.000 0.451 221 T N -2.824 111.794 114.554 0.107 0.000 3.163 221 T HA -0.044 4.305 4.350 -0.001 0.000 0.260 221 T C 1.567 176.300 174.700 0.054 0.000 1.156 221 T CA 0.742 62.843 62.100 0.003 0.000 1.072 221 T CB 0.103 68.824 68.868 -0.246 0.000 0.937 221 T HN 0.317 nan 8.240 nan 0.000 0.528 222 K N 1.677 122.152 120.400 0.125 0.000 2.218 222 K HA 0.093 4.413 4.320 -0.001 0.000 0.214 222 K C 2.664 179.355 176.600 0.152 0.000 1.033 222 K CA 1.294 57.649 56.287 0.113 0.000 0.949 222 K CB -0.436 32.115 32.500 0.084 0.000 0.993 222 K HN 0.419 nan 8.250 nan 0.000 0.464 223 S N 1.629 117.398 115.700 0.116 0.000 2.370 223 S HA -0.067 4.402 4.470 -0.001 0.000 0.226 223 S C 1.482 176.092 174.600 0.017 0.000 1.033 223 S CA 0.971 59.211 58.200 0.066 0.000 1.011 223 S CB -0.203 63.030 63.200 0.054 0.000 0.852 223 S HN 0.180 nan 8.310 nan 0.000 0.457 224 K N 0.164 120.576 120.400 0.020 0.000 2.458 224 K HA 0.323 4.642 4.320 -0.001 0.000 0.194 224 K C 0.099 176.458 176.600 -0.402 0.000 1.024 224 K CA 0.112 56.278 56.287 -0.203 0.000 1.108 224 K CB -0.171 32.184 32.500 -0.242 0.000 0.846 224 K HN 0.521 nan 8.250 nan 0.000 0.518 225 F N -0.152 119.812 119.950 0.023 0.000 2.043 225 F HA 0.024 4.550 4.527 -0.001 0.000 0.236 225 F C 2.085 177.931 175.800 0.078 0.000 1.117 225 F CA -0.321 57.791 58.000 0.186 0.000 1.263 225 F CB -0.444 38.635 39.000 0.132 0.000 1.642 225 F HN -0.104 nan 8.300 nan 0.000 0.518 226 D N 1.141 121.683 120.400 0.236 0.000 2.355 226 D HA -0.269 4.370 4.640 -0.001 0.000 0.192 226 D C 1.431 177.752 176.300 0.035 0.000 1.014 226 D CA 2.528 56.598 54.000 0.117 0.000 0.862 226 D CB -0.518 40.364 40.800 0.137 0.000 0.986 226 D HN 0.189 nan 8.370 nan 0.000 0.456 227 N N -0.228 118.501 118.700 0.050 0.000 2.309 227 N HA -0.094 4.645 4.740 -0.001 0.000 0.182 227 N C 1.621 177.075 175.510 -0.093 0.000 1.018 227 N CA 0.980 54.040 53.050 0.017 0.000 0.876 227 N CB -0.022 38.468 38.487 0.006 0.000 0.972 227 N HN 0.368 nan 8.380 nan 0.000 0.434 228 K N -0.673 119.614 120.400 -0.189 0.000 2.159 228 K HA 0.041 4.360 4.320 -0.001 0.000 0.210 228 K C 1.306 177.723 176.600 -0.304 0.000 1.026 228 K CA 0.353 56.442 56.287 -0.330 0.000 0.959 228 K CB -0.198 31.962 32.500 -0.566 0.000 0.890 228 K HN -0.016 nan 8.250 nan 0.000 0.459 229 Y N 0.868 121.087 120.300 -0.134 0.000 2.242 229 Y HA -0.003 4.546 4.550 -0.002 0.000 0.291 229 Y C 2.340 178.122 175.900 -0.196 0.000 1.137 229 Y CA 1.314 59.346 58.100 -0.114 0.000 1.181 229 Y CB -0.952 37.489 38.460 -0.032 0.000 0.989 229 Y HN 0.327 nan 8.280 nan 0.000 0.527 230 G N -0.796 107.869 108.800 -0.225 0.000 2.459 230 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 230 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 230 G C 1.713 176.188 174.900 -0.709 0.000 1.183 230 G CA 1.444 46.048 45.100 -0.825 0.000 0.776 230 G HN 0.475 nan 8.290 nan 0.000 0.552 231 C N 0.136 119.181 119.300 -0.424 0.000 2.435 231 C HA 0.102 4.561 4.460 -0.001 0.000 0.279 231 C C 2.705 177.659 174.990 -0.060 0.000 1.321 231 C CA 0.950 59.915 59.018 -0.087 0.000 1.752 231 C CB -0.636 27.090 27.740 -0.023 0.000 1.959 231 C HN 0.613 nan 8.230 nan 0.000 0.500 232 K N 1.150 121.504 120.400 -0.076 0.000 2.063 232 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 232 K C 1.970 178.570 176.600 -0.001 0.000 1.048 232 K CA 1.495 57.769 56.287 -0.022 0.000 0.928 232 K CB -0.116 32.395 32.500 0.019 0.000 0.713 232 K HN 0.468 nan 8.250 nan 0.000 0.442 233 E N 0.176 120.370 120.200 -0.010 0.000 2.072 233 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 233 E C 1.998 178.616 176.600 0.030 0.000 0.985 233 E CA 1.663 58.070 56.400 0.012 0.000 0.801 233 E CB 0.067 29.775 29.700 0.012 0.000 0.750 233 E HN 0.491 nan 8.360 nan 0.000 0.452 234 S N -0.210 115.516 115.700 0.044 0.000 2.505 234 S HA 0.052 4.521 4.470 -0.001 0.000 0.216 234 S C 1.874 176.513 174.600 0.064 0.000 1.018 234 S CA -0.233 58.019 58.200 0.088 0.000 0.911 234 S CB 0.033 63.356 63.200 0.206 0.000 0.818 234 S HN 0.086 nan 8.310 nan 0.000 0.497 235 L N 3.145 124.394 121.223 0.044 0.000 1.961 235 L HA 0.019 4.358 4.340 -0.001 0.000 0.210 235 L C 2.567 179.446 176.870 0.015 0.000 1.072 235 L CA 2.280 57.135 54.840 0.025 0.000 0.749 235 L CB -0.763 41.302 42.059 0.009 0.000 0.889 235 L HN 0.324 nan 8.230 nan 0.000 0.432 236 V N -2.746 117.175 119.914 0.011 0.000 2.626 236 V HA -0.207 3.912 4.120 -0.001 0.000 0.252 236 V C 2.295 178.397 176.094 0.012 0.000 1.067 236 V CA 1.897 64.201 62.300 0.008 0.000 1.081 236 V CB -1.169 30.658 31.823 0.007 0.000 0.686 236 V HN 0.588 nan 8.190 nan 0.000 0.468 237 D N 1.896 122.308 120.400 0.020 0.000 2.116 237 D HA -0.124 4.515 4.640 -0.001 0.000 0.193 237 D C 2.149 178.461 176.300 0.019 0.000 0.998 237 D CA 2.250 56.265 54.000 0.024 0.000 0.836 237 D CB -0.763 40.059 40.800 0.036 0.000 0.951 237 D HN 0.513 nan 8.370 nan 0.000 0.449 238 G N 0.180 108.991 108.800 0.017 0.000 2.402 238 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.216 238 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.216 238 G C 1.972 176.873 174.900 0.001 0.000 1.162 238 G CA 0.680 45.786 45.100 0.009 0.000 0.777 238 G HN 0.382 nan 8.290 nan 0.000 0.539 239 I N 0.140 120.710 120.570 -0.000 0.000 2.202 239 I HA -0.146 4.023 4.170 -0.001 0.000 0.242 239 I C 3.045 179.158 176.117 -0.006 0.000 1.091 239 I CA 0.909 62.206 61.300 -0.006 0.000 1.368 239 I CB -0.273 37.722 38.000 -0.008 0.000 1.058 239 I HN 0.086 nan 8.210 nan 0.000 0.410 240 R N 0.756 121.255 120.500 -0.000 0.000 2.070 240 R HA -0.132 4.207 4.340 -0.001 0.000 0.233 240 R C 2.486 178.786 176.300 0.001 0.000 1.137 240 R CA 1.375 57.476 56.100 0.001 0.000 0.945 240 R CB -0.387 29.916 30.300 0.006 0.000 0.845 240 R HN 0.379 nan 8.270 nan 0.000 0.430 241 R N -0.253 120.250 120.500 0.005 0.000 2.096 241 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 241 R C 2.355 178.653 176.300 -0.003 0.000 1.127 241 R CA 1.326 57.429 56.100 0.006 0.000 0.968 241 R CB -0.433 29.875 30.300 0.013 0.000 0.861 241 R HN 0.345 nan 8.270 nan 0.000 0.440 242 G N -0.172 108.622 108.800 -0.009 0.000 2.448 242 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.218 242 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.218 242 G C 1.330 176.219 174.900 -0.019 0.000 1.135 242 G CA 1.377 46.465 45.100 -0.019 0.000 0.784 242 G HN 0.488 nan 8.290 nan 0.000 0.543 243 T N -4.930 109.615 114.554 -0.015 0.000 3.029 243 T HA 0.130 4.479 4.350 -0.001 0.000 0.256 243 T C 0.825 175.518 174.700 -0.012 0.000 0.914 243 T CA 0.900 62.990 62.100 -0.016 0.000 0.880 243 T CB 0.338 69.195 68.868 -0.020 0.000 1.246 243 T HN 0.119 nan 8.240 nan 0.000 0.523 244 D N 0.670 121.065 120.400 -0.008 0.000 3.039 244 D HA -0.138 4.501 4.640 -0.001 0.000 0.222 244 D C 0.312 176.608 176.300 -0.006 0.000 1.179 244 D CA 0.605 54.602 54.000 -0.005 0.000 0.880 244 D CB -1.661 39.137 40.800 -0.005 0.000 1.115 244 D HN 0.507 nan 8.370 nan 0.000 0.416 245 V N 0.685 120.594 119.914 -0.008 0.000 2.872 245 V HA 0.003 4.122 4.120 -0.001 0.000 0.307 245 V C 0.855 176.946 176.094 -0.006 0.000 1.072 245 V CA 0.075 62.370 62.300 -0.009 0.000 1.148 245 V CB 1.138 32.954 31.823 -0.012 0.000 0.954 245 V HN 0.188 nan 8.190 nan 0.000 0.490 246 M N 7.477 127.074 119.600 -0.005 0.000 2.227 246 M HA 0.173 4.652 4.480 -0.001 0.000 0.349 246 M C 0.584 176.883 176.300 -0.003 0.000 1.443 246 M CA 0.640 55.939 55.300 -0.003 0.000 1.110 246 M CB 0.807 33.406 32.600 -0.003 0.000 1.773 246 M HN 0.659 nan 8.290 nan 0.000 0.463 247 M N 3.610 123.210 119.600 0.000 0.000 2.134 247 M HA 0.180 4.660 4.480 -0.001 0.000 0.262 247 M C 0.891 177.194 176.300 0.004 0.000 1.076 247 M CA 0.784 56.085 55.300 0.002 0.000 1.143 247 M CB -1.469 31.134 32.600 0.005 0.000 1.346 247 M HN 0.806 nan 8.290 nan 0.000 0.421 248 A N 0.420 123.244 122.820 0.007 0.000 2.580 248 A HA 0.335 4.654 4.320 -0.001 0.000 0.244 248 A C 1.378 178.965 177.584 0.005 0.000 1.045 248 A CA 1.097 53.139 52.037 0.008 0.000 0.761 248 A CB -0.776 18.228 19.000 0.008 0.000 0.962 248 A HN 0.917 nan 8.150 nan 0.000 0.512 249 G N 1.921 110.725 108.800 0.006 0.000 2.213 249 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.236 249 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.236 249 G C 0.275 175.176 174.900 0.001 0.000 0.991 249 G CA 0.478 45.580 45.100 0.003 0.000 0.629 249 G HN 0.819 nan 8.290 nan 0.000 0.517 250 K N 0.316 120.716 120.400 0.000 0.000 2.123 250 K HA 0.642 4.962 4.320 -0.001 0.000 0.259 250 K C -0.269 176.329 176.600 -0.003 0.000 0.960 250 K CA -0.686 55.598 56.287 -0.004 0.000 0.872 250 K CB 2.660 35.155 32.500 -0.008 0.000 1.079 250 K HN 0.024 nan 8.250 nan 0.000 0.440 251 V N 1.977 121.886 119.914 -0.009 0.000 2.394 251 V HA 0.391 4.510 4.120 -0.001 0.000 0.282 251 V C -0.210 175.871 176.094 -0.022 0.000 1.031 251 V CA -0.732 61.562 62.300 -0.010 0.000 0.881 251 V CB 1.177 32.993 31.823 -0.011 0.000 0.982 251 V HN 0.873 nan 8.190 nan 0.000 0.451 252 A N 4.819 127.622 122.820 -0.027 0.000 2.330 252 A HA 0.827 5.146 4.320 -0.001 0.000 0.327 252 A C -0.718 176.832 177.584 -0.056 0.000 1.155 252 A CA -0.550 51.462 52.037 -0.042 0.000 0.803 252 A CB 1.544 20.517 19.000 -0.046 0.000 1.208 252 A HN 0.629 nan 8.150 nan 0.000 0.477 253 V N 3.244 123.123 119.914 -0.058 0.000 2.347 253 V HA 0.311 4.430 4.120 -0.001 0.000 0.280 253 V C -0.297 175.756 176.094 -0.068 0.000 1.021 253 V CA -0.419 61.840 62.300 -0.067 0.000 0.847 253 V CB 1.304 33.086 31.823 -0.069 0.000 0.990 253 V HN 0.610 nan 8.190 nan 0.000 0.444 254 V N 4.598 124.466 119.914 -0.078 0.000 2.350 254 V HA 0.225 4.345 4.120 -0.001 0.000 0.276 254 V C 0.152 176.228 176.094 -0.029 0.000 1.028 254 V CA -0.446 61.820 62.300 -0.056 0.000 0.860 254 V CB 1.247 33.027 31.823 -0.071 0.000 0.990 254 V HN 0.976 nan 8.190 nan 0.000 0.453 255 C N 5.076 124.365 119.300 -0.018 0.000 2.349 255 C HA 0.749 5.208 4.460 -0.001 0.000 0.348 255 C C 0.992 175.998 174.990 0.028 0.000 1.223 255 C CA -0.068 58.947 59.018 -0.004 0.000 1.746 255 C CB -1.101 26.632 27.740 -0.011 0.000 2.360 255 C HN 1.311 nan 8.230 nan 0.000 0.533 256 G N 2.482 111.314 108.800 0.052 0.000 2.784 256 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.686 256 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.686 256 G C -1.164 173.828 174.900 0.154 0.000 1.156 256 G CA -0.631 44.518 45.100 0.082 0.000 0.757 256 G HN 0.766 nan 8.290 nan 0.000 0.642 257 Y N 2.032 122.321 120.300 -0.018 0.000 2.658 257 Y HA 0.511 5.060 4.550 -0.001 0.000 0.273 257 Y C 1.234 177.126 175.900 -0.013 0.000 0.992 257 Y CA 0.426 58.513 58.100 -0.021 0.000 1.105 257 Y CB 0.125 38.581 38.460 -0.008 0.000 1.188 257 Y HN 1.015 nan 8.280 nan 0.000 0.616 258 G N -0.007 108.757 108.800 -0.059 0.000 2.504 258 G HA2 0.008 3.967 3.960 -0.001 0.000 0.257 258 G HA3 0.008 3.967 3.960 -0.001 0.000 0.257 258 G C 0.623 175.409 174.900 -0.191 0.000 1.451 258 G CA 0.127 45.173 45.100 -0.090 0.000 1.059 258 G HN 0.221 nan 8.290 nan 0.000 0.550 259 D N -1.045 119.273 120.400 -0.136 0.000 2.123 259 D HA -0.129 4.510 4.640 -0.001 0.000 0.196 259 D C 2.707 178.903 176.300 -0.173 0.000 0.992 259 D CA 0.946 54.846 54.000 -0.167 0.000 0.833 259 D CB -0.238 40.498 40.800 -0.107 0.000 0.954 259 D HN 0.055 nan 8.370 nan 0.000 0.455 260 V N 0.867 120.716 119.914 -0.108 0.000 2.379 260 V HA -0.094 4.025 4.120 -0.001 0.000 0.245 260 V C 2.577 178.602 176.094 -0.116 0.000 1.044 260 V CA 1.885 64.136 62.300 -0.080 0.000 1.036 260 V CB -0.913 30.900 31.823 -0.017 0.000 0.664 260 V HN 0.213 nan 8.190 nan 0.000 0.453 261 G N -0.213 108.508 108.800 -0.131 0.000 2.422 261 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 261 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 261 G C 1.656 176.381 174.900 -0.292 0.000 1.146 261 G CA 0.785 45.808 45.100 -0.129 0.000 0.769 261 G HN 0.459 nan 8.290 nan 0.000 0.547 262 K N 0.071 120.141 120.400 -0.549 0.000 2.009 262 K HA -0.072 4.247 4.320 -0.001 0.000 0.210 262 K C 2.765 179.185 176.600 -0.300 0.000 1.049 262 K CA 1.175 57.065 56.287 -0.662 0.000 0.929 262 K CB -0.477 31.650 32.500 -0.623 0.000 0.714 262 K HN 0.272 nan 8.250 nan 0.000 0.440 263 G N 0.409 109.061 108.800 -0.246 0.000 2.408 263 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 263 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 263 G C 1.513 176.350 174.900 -0.104 0.000 1.150 263 G CA 0.817 45.814 45.100 -0.171 0.000 0.776 263 G HN 0.182 nan 8.290 nan 0.000 0.542 264 S N 1.146 116.786 115.700 -0.100 0.000 2.368 264 S HA -0.039 4.430 4.470 -0.001 0.000 0.225 264 S C 2.789 177.339 174.600 -0.083 0.000 1.030 264 S CA 1.220 59.379 58.200 -0.069 0.000 0.999 264 S CB -0.384 62.782 63.200 -0.057 0.000 0.844 264 S HN 0.582 nan 8.310 nan 0.000 0.459 265 A N 1.554 124.304 122.820 -0.117 0.000 1.877 265 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 265 A C 2.180 179.705 177.584 -0.098 0.000 1.186 265 A CA 1.225 53.137 52.037 -0.210 0.000 0.620 265 A CB -0.578 18.232 19.000 -0.317 0.000 0.822 265 A HN 0.336 nan 8.150 nan 0.000 0.443 266 Q N -0.200 119.599 119.800 -0.002 0.000 2.124 266 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 266 Q C 2.419 178.443 176.000 0.041 0.000 0.977 266 Q CA 1.599 57.444 55.803 0.071 0.000 0.850 266 Q CB -0.953 27.821 28.738 0.059 0.000 0.901 266 Q HN 0.627 nan 8.270 nan 0.000 0.429 267 S N 0.200 115.902 115.700 0.004 0.000 2.365 267 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 267 S C 1.987 176.592 174.600 0.008 0.000 1.039 267 S CA 1.127 59.331 58.200 0.006 0.000 1.033 267 S CB -0.119 63.076 63.200 -0.008 0.000 0.887 267 S HN 0.297 nan 8.310 nan 0.000 0.447 268 L N 0.814 122.032 121.223 -0.009 0.000 2.044 268 L HA 0.062 4.401 4.340 -0.001 0.000 0.205 268 L C 2.873 179.756 176.870 0.022 0.000 1.075 268 L CA 1.162 55.997 54.840 -0.007 0.000 0.747 268 L CB -0.657 41.379 42.059 -0.038 0.000 0.903 268 L HN 0.356 nan 8.230 nan 0.000 0.435 269 A N 0.337 123.186 122.820 0.049 0.000 1.902 269 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 269 A C 2.348 179.984 177.584 0.086 0.000 1.181 269 A CA 1.773 53.879 52.037 0.115 0.000 0.623 269 A CB -1.393 17.758 19.000 0.251 0.000 0.818 269 A HN 0.440 nan 8.150 nan 0.000 0.443 270 G N -1.254 107.590 108.800 0.074 0.000 2.559 270 G HA2 0.149 4.108 3.960 -0.001 0.000 0.216 270 G HA3 0.149 4.108 3.960 -0.001 0.000 0.216 270 G C 1.268 176.191 174.900 0.038 0.000 1.126 270 G CA 1.087 46.221 45.100 0.056 0.000 0.778 270 G HN 0.830 nan 8.290 nan 0.000 0.543 271 A N -0.985 121.855 122.820 0.033 0.000 2.267 271 A HA 0.531 4.850 4.320 -0.001 0.000 0.213 271 A C 1.826 179.424 177.584 0.022 0.000 1.192 271 A CA 1.224 53.275 52.037 0.023 0.000 0.851 271 A CB 0.043 19.052 19.000 0.016 0.000 0.881 271 A HN 1.399 nan 8.150 nan 0.000 0.494 272 G N -2.099 106.719 108.800 0.030 0.000 2.192 272 G HA2 0.198 4.157 3.960 -0.001 0.000 0.193 272 G HA3 0.198 4.157 3.960 -0.001 0.000 0.193 272 G C 0.401 175.318 174.900 0.028 0.000 0.999 272 G CA 0.067 45.184 45.100 0.028 0.000 0.659 272 G HN 1.393 nan 8.290 nan 0.000 0.503 273 A N 0.020 122.857 122.820 0.028 0.000 2.304 273 A HA 0.786 5.105 4.320 -0.001 0.000 0.271 273 A C 0.586 178.195 177.584 0.042 0.000 1.091 273 A CA 0.360 52.411 52.037 0.023 0.000 0.812 273 A CB 0.456 19.460 19.000 0.006 0.000 1.056 273 A HN 0.854 nan 8.150 nan 0.000 0.489 274 R N 1.465 121.987 120.500 0.037 0.000 2.207 274 R HA 0.504 4.843 4.340 -0.001 0.000 0.334 274 R C -1.621 174.710 176.300 0.050 0.000 1.013 274 R CA -0.265 55.872 56.100 0.061 0.000 0.858 274 R CB 0.578 30.904 30.300 0.043 0.000 1.094 274 R HN 0.431 nan 8.270 nan 0.000 0.457 275 V N 5.618 125.587 119.914 0.091 0.000 2.370 275 V HA 0.319 4.438 4.120 -0.001 0.000 0.279 275 V C -0.135 175.954 176.094 -0.008 0.000 1.029 275 V CA -0.630 61.648 62.300 -0.037 0.000 0.870 275 V CB 1.376 33.018 31.823 -0.301 0.000 0.984 275 V HN 0.765 nan 8.190 nan 0.000 0.451 276 K N 3.446 123.814 120.400 -0.054 0.000 2.156 276 K HA 0.832 5.152 4.320 -0.001 0.000 0.254 276 K C -1.221 175.319 176.600 -0.100 0.000 0.950 276 K CA -0.765 55.498 56.287 -0.038 0.000 0.849 276 K CB 2.464 34.947 32.500 -0.028 0.000 1.100 276 K HN 0.410 nan 8.250 nan 0.000 0.434 277 V N 1.150 121.007 119.914 -0.094 0.000 2.735 277 V HA 0.361 4.480 4.120 -0.001 0.000 0.310 277 V C -0.097 175.952 176.094 -0.075 0.000 1.061 277 V CA -0.820 61.410 62.300 -0.116 0.000 0.913 277 V CB 2.004 33.688 31.823 -0.233 0.000 1.005 277 V HN 1.016 nan 8.190 nan 0.000 0.428 278 T N 0.889 115.416 114.554 -0.045 0.000 2.940 278 T HA 0.856 5.205 4.350 -0.001 0.000 0.288 278 T C -0.845 173.857 174.700 0.003 0.000 1.033 278 T CA -0.506 61.577 62.100 -0.028 0.000 1.033 278 T CB 2.397 71.246 68.868 -0.032 0.000 1.079 278 T HN 0.628 nan 8.240 nan 0.000 0.496 279 E N 0.153 120.359 120.200 0.009 0.000 2.388 279 E HA 0.319 4.668 4.350 -0.001 0.000 0.280 279 E C 0.408 177.025 176.600 0.028 0.000 1.019 279 E CA -0.510 55.910 56.400 0.034 0.000 0.806 279 E CB 2.123 31.849 29.700 0.045 0.000 1.246 279 E HN 0.617 nan 8.360 nan 0.000 0.443 280 V N -2.136 117.800 119.914 0.036 0.000 3.431 280 V HA 0.282 4.402 4.120 -0.001 0.000 0.253 280 V C 0.579 176.691 176.094 0.031 0.000 1.184 280 V CA 0.319 62.638 62.300 0.032 0.000 1.104 280 V CB 0.448 32.292 31.823 0.035 0.000 0.799 280 V HN 0.428 nan 8.190 nan 0.000 0.462 281 D N 2.465 122.888 120.400 0.038 0.000 2.313 281 D HA 0.281 4.920 4.640 -0.001 0.000 0.239 281 D C -1.468 174.852 176.300 0.034 0.000 1.142 281 D CA -2.020 52.002 54.000 0.036 0.000 0.847 281 D CB 2.267 43.094 40.800 0.044 0.000 1.082 281 D HN 0.166 nan 8.370 nan 0.000 0.480 282 P HA -0.074 nan 4.420 nan 0.000 0.219 282 P C 1.829 179.143 177.300 0.022 0.000 1.150 282 P CA 0.648 63.758 63.100 0.018 0.000 0.814 282 P CB 0.589 32.296 31.700 0.013 0.000 0.787 283 I N -0.362 120.225 120.570 0.028 0.000 2.252 283 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 283 I C 2.600 178.753 176.117 0.059 0.000 1.102 283 I CA 1.297 62.617 61.300 0.034 0.000 1.385 283 I CB -0.927 37.090 38.000 0.028 0.000 1.064 283 I HN 0.014 nan 8.210 nan 0.000 0.414 284 C N 0.813 120.161 119.300 0.080 0.000 2.440 284 C HA -0.083 4.376 4.460 -0.001 0.000 0.278 284 C C 3.204 178.273 174.990 0.132 0.000 1.295 284 C CA 0.835 59.945 59.018 0.153 0.000 1.738 284 C CB -1.193 26.641 27.740 0.158 0.000 1.987 284 C HN 0.591 nan 8.230 nan 0.000 0.492 285 A N 0.194 123.042 122.820 0.047 0.000 1.877 285 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 285 A C 2.025 179.584 177.584 -0.042 0.000 1.186 285 A CA 1.576 53.598 52.037 -0.024 0.000 0.620 285 A CB -0.680 18.312 19.000 -0.014 0.000 0.822 285 A HN 0.474 nan 8.150 nan 0.000 0.443 286 L N -0.093 121.126 121.223 -0.005 0.000 2.131 286 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 286 L C 2.460 179.330 176.870 -0.000 0.000 1.092 286 L CA 2.109 56.944 54.840 -0.008 0.000 0.759 286 L CB -0.635 41.426 42.059 0.004 0.000 0.903 286 L HN 0.503 nan 8.230 nan 0.000 0.435 287 Q N -0.949 118.878 119.800 0.045 0.000 2.084 287 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 287 Q C 2.268 178.307 176.000 0.064 0.000 0.978 287 Q CA 1.709 57.578 55.803 0.109 0.000 0.844 287 Q CB -0.343 28.539 28.738 0.239 0.000 0.898 287 Q HN 0.692 nan 8.270 nan 0.000 0.426 288 A N 0.964 123.669 122.820 -0.192 0.000 1.902 288 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 288 A C 2.276 179.766 177.584 -0.155 0.000 1.181 288 A CA 1.578 53.298 52.037 -0.528 0.000 0.623 288 A CB -0.762 17.600 19.000 -1.062 0.000 0.818 288 A HN 0.406 nan 8.150 nan 0.000 0.443 289 A N -1.237 121.511 122.820 -0.119 0.000 1.877 289 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 289 A C 2.115 179.643 177.584 -0.093 0.000 1.186 289 A CA 2.139 54.126 52.037 -0.082 0.000 0.620 289 A CB -0.484 18.481 19.000 -0.059 0.000 0.822 289 A HN 0.425 nan 8.150 nan 0.000 0.443 290 M N 0.171 119.731 119.600 -0.067 0.000 2.267 290 M HA -0.114 4.366 4.480 -0.001 0.000 0.263 290 M C 0.594 176.833 176.300 -0.101 0.000 1.063 290 M CA 1.318 56.581 55.300 -0.061 0.000 1.090 290 M CB -0.446 32.141 32.600 -0.022 0.000 1.392 290 M HN 0.308 nan 8.290 nan 0.000 0.422 291 D N -0.953 119.372 120.400 -0.126 0.000 2.349 291 D HA 0.197 4.837 4.640 -0.001 0.000 0.224 291 D C 1.364 177.302 176.300 -0.603 0.000 1.029 291 D CA 1.032 54.899 54.000 -0.222 0.000 0.879 291 D CB -0.015 40.795 40.800 0.017 0.000 0.906 291 D HN 0.502 nan 8.370 nan 0.000 0.528 292 G N 0.184 108.696 108.800 -0.479 0.000 2.144 292 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 292 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 292 G C -0.061 174.540 174.900 -0.497 0.000 0.988 292 G CA -0.546 44.274 45.100 -0.465 0.000 0.659 292 G HN 0.169 nan 8.290 nan 0.000 0.522 293 F N 1.138 121.041 119.950 -0.078 0.000 2.399 293 F HA 0.573 5.098 4.527 -0.002 0.000 0.334 293 F C 0.765 176.505 175.800 -0.100 0.000 1.097 293 F CA -1.576 56.369 58.000 -0.092 0.000 1.076 293 F CB 1.217 40.138 39.000 -0.133 0.000 1.162 293 F HN 0.105 nan 8.300 nan 0.000 0.495 294 E N 2.018 122.290 120.200 0.119 0.000 2.299 294 E HA 0.244 4.593 4.350 -0.001 0.000 0.272 294 E C -1.171 175.438 176.600 0.015 0.000 1.043 294 E CA -0.239 56.184 56.400 0.039 0.000 0.895 294 E CB 0.760 30.477 29.700 0.029 0.000 1.011 294 E HN 0.420 nan 8.360 nan 0.000 0.432 295 V N 6.578 126.483 119.914 -0.015 0.000 2.364 295 V HA 0.231 4.350 4.120 -0.001 0.000 0.272 295 V C 0.283 176.360 176.094 -0.029 0.000 1.036 295 V CA -0.313 61.964 62.300 -0.038 0.000 0.880 295 V CB 0.721 32.513 31.823 -0.053 0.000 0.991 295 V HN 0.534 nan 8.190 nan 0.000 0.460 296 V N 2.243 122.137 119.914 -0.032 0.000 3.158 296 V HA 0.874 4.993 4.120 -0.001 0.000 0.311 296 V C -0.049 176.026 176.094 -0.031 0.000 1.181 296 V CA -0.617 61.667 62.300 -0.027 0.000 1.054 296 V CB 2.289 34.095 31.823 -0.029 0.000 1.085 296 V HN 0.776 nan 8.190 nan 0.000 0.446 297 T N -0.260 114.278 114.554 -0.026 0.000 2.875 297 T HA 0.484 4.833 4.350 -0.001 0.000 0.284 297 T C 0.744 175.408 174.700 -0.060 0.000 0.995 297 T CA -0.176 61.906 62.100 -0.030 0.000 1.060 297 T CB 1.465 70.330 68.868 -0.004 0.000 0.967 297 T HN 0.939 nan 8.240 nan 0.000 0.476 298 L N 1.588 122.742 121.223 -0.116 0.000 2.127 298 L HA -0.041 4.298 4.340 -0.001 0.000 0.211 298 L C 1.848 178.610 176.870 -0.179 0.000 1.089 298 L CA 1.892 56.596 54.840 -0.227 0.000 0.757 298 L CB -1.003 40.782 42.059 -0.456 0.000 0.899 298 L HN 0.745 nan 8.230 nan 0.000 0.434 299 D N -0.169 120.202 120.400 -0.049 0.000 2.116 299 D HA -0.207 4.433 4.640 -0.001 0.000 0.193 299 D C 1.740 178.061 176.300 0.035 0.000 0.998 299 D CA 1.703 55.755 54.000 0.088 0.000 0.836 299 D CB -0.204 40.662 40.800 0.110 0.000 0.951 299 D HN 0.433 nan 8.370 nan 0.000 0.449 300 D N -0.466 119.936 120.400 0.003 0.000 2.194 300 D HA 0.046 4.685 4.640 -0.001 0.000 0.204 300 D C 1.754 178.045 176.300 -0.015 0.000 0.964 300 D CA 0.910 54.909 54.000 -0.002 0.000 0.846 300 D CB -0.001 40.796 40.800 -0.005 0.000 0.962 300 D HN 0.175 nan 8.370 nan 0.000 0.490 301 A N 0.386 123.186 122.820 -0.034 0.000 2.169 301 A HA 0.408 4.727 4.320 -0.001 0.000 0.210 301 A C 2.120 179.675 177.584 -0.048 0.000 1.168 301 A CA 0.877 52.890 52.037 -0.041 0.000 0.813 301 A CB -0.035 18.935 19.000 -0.049 0.000 0.861 301 A HN 0.135 nan 8.150 nan 0.000 0.481 302 A N 0.993 123.781 122.820 -0.055 0.000 1.892 302 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 302 A C 2.443 180.004 177.584 -0.040 0.000 1.188 302 A CA 2.377 54.382 52.037 -0.054 0.000 0.631 302 A CB -1.012 17.971 19.000 -0.029 0.000 0.822 302 A HN 1.056 nan 8.150 nan 0.000 0.447 303 S N -0.885 114.798 115.700 -0.028 0.000 2.474 303 S HA -0.081 4.388 4.470 -0.001 0.000 0.235 303 S C 1.388 175.966 174.600 -0.036 0.000 0.997 303 S CA 1.693 59.873 58.200 -0.033 0.000 0.949 303 S CB -0.767 62.419 63.200 -0.023 0.000 0.766 303 S HN 0.842 nan 8.310 nan 0.000 0.517 304 T N -2.032 112.503 114.554 -0.033 0.000 3.043 304 T HA 0.652 5.001 4.350 -0.001 0.000 0.272 304 T C 0.469 175.150 174.700 -0.032 0.000 0.990 304 T CA 0.084 62.166 62.100 -0.030 0.000 0.897 304 T CB 0.133 68.987 68.868 -0.023 0.000 1.111 304 T HN 0.495 nan 8.240 nan 0.000 0.529 305 A N 1.464 124.261 122.820 -0.038 0.000 2.407 305 A HA 0.430 4.749 4.320 -0.001 0.000 0.248 305 A C 0.890 178.451 177.584 -0.038 0.000 1.082 305 A CA -0.299 51.715 52.037 -0.038 0.000 0.785 305 A CB 0.271 19.243 19.000 -0.046 0.000 1.020 305 A HN 0.329 nan 8.150 nan 0.000 0.489 306 D N 0.446 120.826 120.400 -0.033 0.000 2.277 306 D HA 0.170 4.809 4.640 -0.001 0.000 0.209 306 D C 0.054 176.333 176.300 -0.034 0.000 0.970 306 D CA 1.192 55.173 54.000 -0.032 0.000 0.874 306 D CB 0.331 41.116 40.800 -0.024 0.000 0.982 306 D HN 0.507 nan 8.370 nan 0.000 0.504 307 I N 0.983 121.533 120.570 -0.034 0.000 2.619 307 I HA 0.230 4.399 4.170 -0.001 0.000 0.292 307 I C -1.109 174.985 176.117 -0.039 0.000 1.100 307 I CA -0.790 60.490 61.300 -0.034 0.000 1.043 307 I CB 3.220 41.203 38.000 -0.030 0.000 1.239 307 I HN -0.391 nan 8.210 nan 0.000 0.420 308 V N 6.520 126.412 119.914 -0.036 0.000 2.525 308 V HA 0.538 4.657 4.120 -0.001 0.000 0.299 308 V C -0.525 175.552 176.094 -0.027 0.000 1.034 308 V CA -0.645 61.632 62.300 -0.039 0.000 0.863 308 V CB 2.221 34.018 31.823 -0.044 0.000 0.999 308 V HN 0.408 nan 8.190 nan 0.000 0.423 309 V N 3.068 122.966 119.914 -0.028 0.000 2.709 309 V HA 0.626 4.745 4.120 -0.001 0.000 0.308 309 V C -0.071 176.018 176.094 -0.008 0.000 1.062 309 V CA -0.396 61.895 62.300 -0.015 0.000 0.901 309 V CB 2.472 34.284 31.823 -0.019 0.000 1.003 309 V HN 0.904 nan 8.190 nan 0.000 0.425 310 T N 1.417 115.977 114.554 0.009 0.000 2.823 310 T HA 0.538 4.887 4.350 -0.001 0.000 0.279 310 T C 0.381 175.096 174.700 0.026 0.000 0.998 310 T CA 0.367 62.479 62.100 0.020 0.000 0.994 310 T CB 1.242 70.132 68.868 0.038 0.000 0.960 310 T HN 1.021 nan 8.240 nan 0.000 0.448 311 T N 0.096 114.666 114.554 0.027 0.000 3.399 311 T HA 0.148 4.497 4.350 -0.001 0.000 0.305 311 T C 1.439 176.160 174.700 0.035 0.000 0.983 311 T CA 0.343 62.458 62.100 0.025 0.000 0.967 311 T CB -0.279 68.592 68.868 0.005 0.000 1.186 311 T HN 0.651 nan 8.240 nan 0.000 0.504 312 T N -1.830 112.753 114.554 0.049 0.000 2.976 312 T HA 0.376 4.725 4.350 -0.001 0.000 0.257 312 T C 2.173 176.915 174.700 0.069 0.000 1.051 312 T CA 1.179 63.313 62.100 0.057 0.000 1.141 312 T CB -0.727 68.179 68.868 0.062 0.000 0.881 312 T HN 1.287 nan 8.240 nan 0.000 0.461 313 G N 1.620 110.471 108.800 0.085 0.000 2.162 313 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 313 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 313 G C 0.160 175.137 174.900 0.128 0.000 0.976 313 G CA 0.356 45.522 45.100 0.109 0.000 0.655 313 G HN 0.766 nan 8.290 nan 0.000 0.533 314 N N 0.578 119.344 118.700 0.111 0.000 2.593 314 N HA 0.633 5.372 4.740 -0.001 0.000 0.304 314 N C 0.280 175.860 175.510 0.118 0.000 1.296 314 N CA 0.258 53.373 53.050 0.108 0.000 0.950 314 N CB 0.766 39.304 38.487 0.086 0.000 1.127 314 N HN 0.614 nan 8.380 nan 0.000 0.587 315 K N -0.720 119.741 120.400 0.102 0.000 2.435 315 K HA 0.364 4.683 4.320 -0.001 0.000 0.251 315 K C -1.232 175.421 176.600 0.087 0.000 0.954 315 K CA -0.578 55.768 56.287 0.099 0.000 0.820 315 K CB 1.536 34.090 32.500 0.090 0.000 1.292 315 K HN 0.379 nan 8.250 nan 0.000 0.436 316 D N 1.150 121.604 120.400 0.089 0.000 2.723 316 D HA -0.128 4.511 4.640 -0.001 0.000 0.236 316 D C 0.725 177.092 176.300 0.111 0.000 1.138 316 D CA 0.646 54.698 54.000 0.088 0.000 0.676 316 D CB -1.341 39.499 40.800 0.067 0.000 1.069 316 D HN 0.377 nan 8.370 nan 0.000 0.430 317 V N -0.476 119.509 119.914 0.118 0.000 2.500 317 V HA 0.002 4.121 4.120 -0.001 0.000 0.243 317 V C 1.474 177.672 176.094 0.174 0.000 1.039 317 V CA 0.887 63.261 62.300 0.123 0.000 1.053 317 V CB 0.296 32.169 31.823 0.083 0.000 0.695 317 V HN 0.270 nan 8.190 nan 0.000 0.463 318 I N 1.850 122.523 120.570 0.172 0.000 2.330 318 I HA 0.281 4.451 4.170 -0.001 0.000 0.286 318 I C 0.493 176.765 176.117 0.258 0.000 1.025 318 I CA -0.082 61.367 61.300 0.249 0.000 1.197 318 I CB 1.283 39.358 38.000 0.125 0.000 1.358 318 I HN 0.274 nan 8.210 nan 0.000 0.467 319 T N 1.865 116.613 114.554 0.324 0.000 2.897 319 T HA 0.308 4.657 4.350 -0.001 0.000 0.278 319 T C 1.007 175.736 174.700 0.048 0.000 0.981 319 T CA -0.642 61.487 62.100 0.047 0.000 0.973 319 T CB 1.807 70.568 68.868 -0.179 0.000 1.092 319 T HN 0.375 nan 8.240 nan 0.000 0.543 320 I N 0.579 121.173 120.570 0.039 0.000 2.454 320 I HA -0.080 4.089 4.170 -0.001 0.000 0.254 320 I C 1.653 177.815 176.117 0.076 0.000 1.156 320 I CA 1.478 62.840 61.300 0.103 0.000 1.433 320 I CB -0.702 37.352 38.000 0.089 0.000 1.082 320 I HN 0.627 nan 8.210 nan 0.000 0.432 321 D N -0.545 119.824 120.400 -0.052 0.000 2.144 321 D HA -0.173 4.466 4.640 -0.001 0.000 0.200 321 D C 1.997 178.272 176.300 -0.042 0.000 0.978 321 D CA 1.483 55.437 54.000 -0.078 0.000 0.833 321 D CB -0.274 40.426 40.800 -0.167 0.000 0.961 321 D HN 0.560 nan 8.370 nan 0.000 0.470 322 H N -0.139 118.948 119.070 0.027 0.000 2.326 322 H HA 0.065 4.620 4.556 -0.001 0.000 0.301 322 H C 2.215 177.524 175.328 -0.031 0.000 1.081 322 H CA 0.707 56.756 56.048 0.001 0.000 1.334 322 H CB 0.082 29.850 29.762 0.009 0.000 1.385 322 H HN 0.007 nan 8.280 nan 0.000 0.504 323 M N 0.025 119.698 119.600 0.121 0.000 2.229 323 M HA -0.140 4.339 4.480 -0.001 0.000 0.264 323 M C 2.251 178.385 176.300 -0.277 0.000 1.063 323 M CA 1.202 56.500 55.300 -0.003 0.000 1.114 323 M CB 0.000 32.694 32.600 0.157 0.000 1.387 323 M HN 0.170 nan 8.290 nan 0.000 0.420 324 R N 0.410 120.828 120.500 -0.136 0.000 2.091 324 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 324 R C 2.010 178.181 176.300 -0.215 0.000 1.136 324 R CA 1.450 57.414 56.100 -0.227 0.000 0.959 324 R CB -0.085 30.238 30.300 0.038 0.000 0.856 324 R HN 0.337 nan 8.270 nan 0.000 0.437 325 K N -0.192 120.150 120.400 -0.097 0.000 2.211 325 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 325 K C 0.792 177.333 176.600 -0.098 0.000 1.050 325 K CA 0.469 56.716 56.287 -0.066 0.000 0.945 325 K CB -0.021 32.477 32.500 -0.004 0.000 0.732 325 K HN 0.157 nan 8.250 nan 0.000 0.451 326 M N 2.157 121.676 119.600 -0.135 0.000 2.245 326 M HA -0.061 4.418 4.480 -0.001 0.000 0.312 326 M C 0.412 176.628 176.300 -0.141 0.000 1.070 326 M CA 0.532 55.755 55.300 -0.129 0.000 1.162 326 M CB 0.226 32.742 32.600 -0.140 0.000 1.448 326 M HN 0.029 nan 8.290 nan 0.000 0.446 327 K N 0.811 121.151 120.400 -0.101 0.000 2.098 327 K HA 0.263 4.582 4.320 -0.001 0.000 0.257 327 K C -0.735 175.811 176.600 -0.090 0.000 0.999 327 K CA -0.914 55.321 56.287 -0.086 0.000 0.924 327 K CB 0.647 33.112 32.500 -0.058 0.000 1.028 327 K HN 0.485 nan 8.250 nan 0.000 0.466 328 D N 2.136 122.491 120.400 -0.075 0.000 2.583 328 D HA -0.127 4.512 4.640 -0.001 0.000 0.232 328 D C 0.259 176.527 176.300 -0.052 0.000 1.128 328 D CA 0.909 54.872 54.000 -0.062 0.000 0.859 328 D CB 0.255 41.031 40.800 -0.040 0.000 1.169 328 D HN 0.684 nan 8.370 nan 0.000 0.481 329 M N 1.221 120.791 119.600 -0.051 0.000 2.939 329 M HA -0.233 4.246 4.480 -0.001 0.000 0.194 329 M C 0.217 176.489 176.300 -0.048 0.000 0.617 329 M CA 0.239 55.513 55.300 -0.044 0.000 0.734 329 M CB -2.973 29.608 32.600 -0.033 0.000 2.637 329 M HN 0.588 nan 8.290 nan 0.000 0.316 330 C N 2.322 121.588 119.300 -0.058 0.000 2.596 330 C HA 0.276 4.735 4.460 -0.001 0.000 0.414 330 C C 1.107 176.066 174.990 -0.052 0.000 1.396 330 C CA -0.256 58.729 59.018 -0.055 0.000 1.698 330 C CB -0.617 27.083 27.740 -0.066 0.000 2.572 330 C HN 0.333 nan 8.230 nan 0.000 0.604 331 I N 6.266 126.810 120.570 -0.043 0.000 2.365 331 I HA 0.404 4.573 4.170 -0.001 0.000 0.291 331 I C -0.109 175.987 176.117 -0.036 0.000 1.004 331 I CA 0.071 61.346 61.300 -0.041 0.000 1.311 331 I CB 1.243 39.223 38.000 -0.034 0.000 1.401 331 I HN 0.388 nan 8.210 nan 0.000 0.491 332 V N 5.127 125.020 119.914 -0.035 0.000 2.531 332 V HA 0.859 4.978 4.120 -0.001 0.000 0.301 332 V C 0.219 176.305 176.094 -0.012 0.000 1.034 332 V CA -0.451 61.836 62.300 -0.021 0.000 0.865 332 V CB 1.489 33.304 31.823 -0.013 0.000 0.995 332 V HN 0.924 nan 8.190 nan 0.000 0.424 333 G N 2.573 111.372 108.800 -0.002 0.000 2.690 333 G HA2 0.610 4.569 3.960 -0.001 0.000 0.291 333 G HA3 0.610 4.569 3.960 -0.001 0.000 0.291 333 G C -1.761 173.151 174.900 0.020 0.000 1.403 333 G CA -0.757 44.347 45.100 0.007 0.000 0.864 333 G HN 0.662 nan 8.290 nan 0.000 0.480 334 N N -0.371 118.347 118.700 0.030 0.000 2.258 334 N HA 0.486 5.225 4.740 -0.001 0.000 0.299 334 N C -0.287 175.240 175.510 0.028 0.000 1.047 334 N CA -0.823 52.249 53.050 0.038 0.000 0.814 334 N CB 1.980 40.502 38.487 0.058 0.000 1.413 334 N HN 0.360 nan 8.380 nan 0.000 0.478 335 I N 1.345 121.931 120.570 0.026 0.000 4.050 335 I HA 0.463 4.632 4.170 -0.001 0.000 0.327 335 I C 0.585 176.719 176.117 0.028 0.000 1.473 335 I CA -0.385 60.927 61.300 0.020 0.000 1.124 335 I CB -0.071 37.942 38.000 0.022 0.000 1.129 335 I HN 0.623 nan 8.210 nan 0.000 0.428 336 G N -0.811 108.013 108.800 0.039 0.000 2.562 336 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.275 336 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.275 336 G C 0.327 175.249 174.900 0.036 0.000 1.196 336 G CA -0.125 45.007 45.100 0.054 0.000 0.908 336 G HN 0.408 nan 8.290 nan 0.000 0.524 337 H N -0.838 118.179 119.070 -0.088 0.000 2.457 337 H HA 0.111 4.666 4.556 -0.001 0.000 0.294 337 H C -0.181 174.976 175.328 -0.284 0.000 1.064 337 H CA 1.053 56.948 56.048 -0.255 0.000 1.330 337 H CB -0.001 29.473 29.762 -0.480 0.000 1.395 337 H HN 0.180 nan 8.280 nan 0.000 0.541 338 F N 0.019 119.989 119.950 0.034 0.000 2.563 338 F HA 0.164 4.690 4.527 -0.001 0.000 0.316 338 F C 0.658 176.467 175.800 0.014 0.000 1.076 338 F CA -1.661 56.339 58.000 -0.001 0.000 0.921 338 F CB 1.495 40.552 39.000 0.095 0.000 1.209 338 F HN 0.118 nan 8.300 nan 0.000 0.462 339 D N -0.151 120.395 120.400 0.244 0.000 2.371 339 D HA -0.120 4.519 4.640 -0.001 0.000 0.234 339 D C 0.634 177.011 176.300 0.129 0.000 1.049 339 D CA 0.489 54.576 54.000 0.146 0.000 0.907 339 D CB -0.596 40.271 40.800 0.111 0.000 0.891 339 D HN 0.512 nan 8.370 nan 0.000 0.531 340 N N 0.482 119.266 118.700 0.141 0.000 2.336 340 N HA -0.079 4.660 4.740 -0.001 0.000 0.189 340 N C 1.039 176.617 175.510 0.112 0.000 1.113 340 N CA -0.006 53.108 53.050 0.106 0.000 0.858 340 N CB -0.204 38.328 38.487 0.075 0.000 0.970 340 N HN 0.269 nan 8.380 nan 0.000 0.471 341 E N 0.399 120.674 120.200 0.125 0.000 2.072 341 E HA 0.011 4.360 4.350 -0.001 0.000 0.191 341 E C 0.221 176.883 176.600 0.103 0.000 0.985 341 E CA 0.709 57.176 56.400 0.111 0.000 0.801 341 E CB 0.172 29.935 29.700 0.105 0.000 0.750 341 E HN 0.436 nan 8.360 nan 0.000 0.452 342 I N 1.361 121.993 120.570 0.103 0.000 2.488 342 I HA 0.034 4.203 4.170 -0.001 0.000 0.299 342 I C 0.466 176.648 176.117 0.107 0.000 0.984 342 I CA -0.231 61.132 61.300 0.105 0.000 1.250 342 I CB 1.269 39.328 38.000 0.098 0.000 1.389 342 I HN -0.155 nan 8.210 nan 0.000 0.488 343 Q N 3.910 123.776 119.800 0.109 0.000 3.184 343 Q HA 0.103 4.443 4.340 -0.001 0.000 0.288 343 Q C 1.004 177.075 176.000 0.118 0.000 1.412 343 Q CA -0.249 55.614 55.803 0.100 0.000 0.991 343 Q CB 0.448 29.237 28.738 0.085 0.000 1.688 343 Q HN 0.627 nan 8.270 nan 0.000 0.554 344 V N 0.380 120.374 119.914 0.134 0.000 2.343 344 V HA -0.319 3.800 4.120 -0.001 0.000 0.247 344 V C 2.232 178.435 176.094 0.181 0.000 1.051 344 V CA 2.133 64.546 62.300 0.189 0.000 1.036 344 V CB -0.647 31.304 31.823 0.213 0.000 0.654 344 V HN 0.716 nan 8.190 nan 0.000 0.451 345 A N 0.252 123.140 122.820 0.114 0.000 1.948 345 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 345 A C 2.318 179.945 177.584 0.071 0.000 1.177 345 A CA 2.235 54.315 52.037 0.071 0.000 0.636 345 A CB -0.722 18.301 19.000 0.039 0.000 0.815 345 A HN 0.635 nan 8.150 nan 0.000 0.449 346 A N -0.997 121.869 122.820 0.078 0.000 2.168 346 A HA 0.248 4.568 4.320 -0.001 0.000 0.215 346 A C 1.877 179.497 177.584 0.060 0.000 1.152 346 A CA 1.007 53.079 52.037 0.058 0.000 0.716 346 A CB -0.390 18.643 19.000 0.055 0.000 0.794 346 A HN 0.488 nan 8.150 nan 0.000 0.465 347 L N -1.572 119.729 121.223 0.130 0.000 2.477 347 L HA 0.063 4.402 4.340 -0.001 0.000 0.220 347 L C 2.151 179.227 176.870 0.342 0.000 1.106 347 L CA -0.145 54.799 54.840 0.173 0.000 0.851 347 L CB -0.291 41.908 42.059 0.233 0.000 0.994 347 L HN 0.129 nan 8.230 nan 0.000 0.462 348 R N 0.936 121.569 120.500 0.222 0.000 2.261 348 R HA -0.169 4.170 4.340 -0.001 0.000 0.236 348 R C 2.055 178.350 176.300 -0.008 0.000 1.141 348 R CA 1.369 57.477 56.100 0.013 0.000 1.001 348 R CB -1.697 28.549 30.300 -0.091 0.000 0.866 348 R HN 0.615 nan 8.270 nan 0.000 0.468 349 N N 0.994 119.711 118.700 0.029 0.000 2.331 349 N HA 0.016 4.755 4.740 -0.001 0.000 0.180 349 N C 1.134 176.645 175.510 0.002 0.000 1.019 349 N CA 0.864 53.909 53.050 -0.009 0.000 0.881 349 N CB -0.086 38.384 38.487 -0.029 0.000 0.972 349 N HN 0.078 nan 8.380 nan 0.000 0.435 350 L N -1.286 119.967 121.223 0.050 0.000 2.440 350 L HA 0.594 4.933 4.340 -0.001 0.000 0.262 350 L C 1.097 178.089 176.870 0.202 0.000 1.072 350 L CA -0.984 53.875 54.840 0.031 0.000 0.798 350 L CB 0.883 42.840 42.059 -0.169 0.000 1.307 350 L HN 0.239 nan 8.230 nan 0.000 0.475 351 K N 0.200 120.682 120.400 0.135 0.000 2.315 351 K HA 0.190 4.509 4.320 -0.001 0.000 0.291 351 K C -1.274 175.486 176.600 0.266 0.000 1.074 351 K CA -0.198 56.196 56.287 0.177 0.000 0.936 351 K CB -0.763 31.791 32.500 0.091 0.000 1.049 351 K HN 0.383 nan 8.250 nan 0.000 0.471 352 W N 0.797 122.089 121.300 -0.013 0.000 2.313 352 W HA 0.490 5.150 4.660 -0.000 0.000 0.328 352 W C 0.201 176.722 176.519 0.003 0.000 1.197 352 W CA -0.220 57.124 57.345 -0.001 0.000 1.235 352 W CB 1.396 30.855 29.460 -0.002 0.000 1.158 352 W HN 0.488 nan 8.180 nan 0.000 0.578 353 T N 3.205 117.873 114.554 0.190 0.000 2.890 353 T HA 0.136 4.485 4.350 -0.001 0.000 0.295 353 T C -0.321 174.442 174.700 0.104 0.000 0.993 353 T CA -0.884 61.290 62.100 0.122 0.000 0.979 353 T CB 0.885 69.790 68.868 0.062 0.000 0.967 353 T HN 0.350 nan 8.240 nan 0.000 0.441 354 N N 2.512 121.282 118.700 0.116 0.000 2.513 354 N HA 0.131 4.870 4.740 -0.001 0.000 0.268 354 N C 0.589 176.125 175.510 0.042 0.000 1.180 354 N CA -0.068 53.034 53.050 0.087 0.000 0.948 354 N CB 1.139 39.677 38.487 0.086 0.000 1.083 354 N HN 0.263 nan 8.380 nan 0.000 0.455 355 V N 3.291 123.217 119.914 0.020 0.000 2.922 355 V HA 0.081 4.200 4.120 -0.001 0.000 0.242 355 V C 0.359 176.455 176.094 0.003 0.000 1.094 355 V CA 1.007 63.311 62.300 0.005 0.000 1.106 355 V CB -0.247 31.570 31.823 -0.010 0.000 0.799 355 V HN 0.882 nan 8.190 nan 0.000 0.474 356 K N -1.323 119.076 120.400 -0.002 0.000 2.842 356 K HA 0.322 4.642 4.320 -0.001 0.000 0.293 356 K C -3.365 173.221 176.600 -0.023 0.000 1.068 356 K CA -1.516 54.768 56.287 -0.006 0.000 0.827 356 K CB 0.486 32.981 32.500 -0.008 0.000 1.524 356 K HN -0.237 nan 8.250 nan 0.000 0.368 357 P HA 0.057 nan 4.420 nan 0.000 0.263 357 P C -0.967 176.261 177.300 -0.119 0.000 1.195 357 P CA 0.707 63.766 63.100 -0.067 0.000 0.762 357 P CB 0.503 32.179 31.700 -0.041 0.000 0.799 358 Q N -0.596 119.079 119.800 -0.208 0.000 2.489 358 Q HA -0.137 4.202 4.340 -0.001 0.000 0.259 358 Q C -0.755 175.164 176.000 -0.134 0.000 0.934 358 Q CA 0.959 56.603 55.803 -0.265 0.000 1.131 358 Q CB -2.174 26.386 28.738 -0.296 0.000 1.472 358 Q HN 0.253 nan 8.270 nan 0.000 0.560 359 V N 0.829 120.693 119.914 -0.083 0.000 2.488 359 V HA 0.460 4.579 4.120 -0.001 0.000 0.293 359 V C -0.397 175.671 176.094 -0.043 0.000 1.027 359 V CA -0.775 61.489 62.300 -0.060 0.000 0.862 359 V CB 2.026 33.820 31.823 -0.047 0.000 1.008 359 V HN 0.105 nan 8.190 nan 0.000 0.428 360 D N 3.710 124.064 120.400 -0.077 0.000 2.481 360 D HA 0.496 5.135 4.640 -0.001 0.000 0.244 360 D C -1.056 175.132 176.300 -0.187 0.000 1.057 360 D CA -0.541 53.397 54.000 -0.103 0.000 0.848 360 D CB 3.363 44.089 40.800 -0.122 0.000 1.388 360 D HN 0.294 nan 8.370 nan 0.000 0.475 361 L N 2.584 123.721 121.223 -0.143 0.000 2.265 361 L HA 0.434 4.774 4.340 -0.001 0.000 0.289 361 L C -0.836 175.909 176.870 -0.209 0.000 1.033 361 L CA -0.349 54.409 54.840 -0.136 0.000 0.814 361 L CB 0.727 42.754 42.059 -0.054 0.000 1.203 361 L HN 0.291 nan 8.230 nan 0.000 0.423 362 I N 4.205 124.611 120.570 -0.273 0.000 2.354 362 I HA 0.356 4.525 4.170 -0.001 0.000 0.292 362 I C -0.096 176.001 176.117 -0.034 0.000 0.989 362 I CA -0.353 60.754 61.300 -0.322 0.000 1.188 362 I CB 1.638 39.312 38.000 -0.543 0.000 1.342 362 I HN 0.560 nan 8.210 nan 0.000 0.457 363 E N 6.439 126.644 120.200 0.009 0.000 2.145 363 E HA 0.422 4.772 4.350 -0.001 0.000 0.270 363 E C -1.132 175.544 176.600 0.127 0.000 0.906 363 E CA -0.576 55.889 56.400 0.107 0.000 0.761 363 E CB 1.036 30.775 29.700 0.066 0.000 1.116 363 E HN 0.350 nan 8.360 nan 0.000 0.408 364 F N 4.189 124.134 119.950 -0.009 0.000 2.399 364 F HA 0.208 4.735 4.527 -0.001 0.000 0.313 364 F C -1.168 174.640 175.800 0.013 0.000 1.202 364 F CA -1.798 56.205 58.000 0.007 0.000 1.192 364 F CB 0.513 39.514 39.000 0.000 0.000 1.256 364 F HN 0.540 nan 8.300 nan 0.000 0.558 365 P HA -0.202 nan 4.420 nan 0.000 0.216 365 P C 0.752 178.109 177.300 0.095 0.000 1.153 365 P CA 1.621 64.776 63.100 0.092 0.000 0.858 365 P CB -0.103 31.643 31.700 0.076 0.000 0.789 366 D N -1.673 118.798 120.400 0.119 0.000 2.378 366 D HA -0.001 4.639 4.640 -0.001 0.000 0.227 366 D C 1.422 177.761 176.300 0.064 0.000 1.012 366 D CA 0.987 55.033 54.000 0.076 0.000 0.905 366 D CB -1.021 39.815 40.800 0.061 0.000 0.895 366 D HN 0.298 nan 8.370 nan 0.000 0.532 367 G N 0.256 109.107 108.800 0.086 0.000 2.176 367 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.253 367 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.253 367 G C 0.244 175.181 174.900 0.061 0.000 0.979 367 G CA 0.127 45.267 45.100 0.067 0.000 0.641 367 G HN 0.523 nan 8.290 nan 0.000 0.530 368 K N 1.087 121.526 120.400 0.066 0.000 2.368 368 K HA 0.368 4.687 4.320 -0.001 0.000 0.282 368 K C 0.478 177.104 176.600 0.044 0.000 1.035 368 K CA -0.116 56.173 56.287 0.003 0.000 0.973 368 K CB 0.221 32.660 32.500 -0.102 0.000 0.957 368 K HN 0.434 nan 8.250 nan 0.000 0.474 369 R N 3.513 124.016 120.500 0.005 0.000 2.604 369 R HA 0.536 4.875 4.340 -0.001 0.000 0.287 369 R C -0.453 175.831 176.300 -0.026 0.000 0.970 369 R CA -0.773 55.339 56.100 0.021 0.000 0.946 369 R CB 1.200 31.502 30.300 0.003 0.000 1.127 369 R HN 0.441 nan 8.270 nan 0.000 0.473 370 L N 2.487 123.701 121.223 -0.015 0.000 2.323 370 L HA 0.583 4.922 4.340 -0.001 0.000 0.265 370 L C -0.509 176.313 176.870 -0.080 0.000 1.012 370 L CA -0.980 53.829 54.840 -0.051 0.000 0.820 370 L CB 2.037 44.082 42.059 -0.024 0.000 1.334 370 L HN 0.455 nan 8.230 nan 0.000 0.427 371 I N 2.915 123.437 120.570 -0.079 0.000 2.328 371 I HA 0.260 4.430 4.170 -0.001 0.000 0.287 371 I C -0.755 175.302 176.117 -0.101 0.000 1.012 371 I CA -0.513 60.732 61.300 -0.091 0.000 1.195 371 I CB 1.776 39.738 38.000 -0.064 0.000 1.350 371 I HN 0.273 nan 8.210 nan 0.000 0.464 372 L N 8.315 129.448 121.223 -0.150 0.000 2.309 372 L HA 0.553 4.892 4.340 -0.001 0.000 0.282 372 L C -0.989 175.826 176.870 -0.091 0.000 1.036 372 L CA -0.111 54.649 54.840 -0.133 0.000 0.806 372 L CB 1.179 43.102 42.059 -0.227 0.000 1.220 372 L HN 0.423 nan 8.230 nan 0.000 0.429 373 L N 4.864 126.058 121.223 -0.048 0.000 2.307 373 L HA 0.382 4.721 4.340 -0.001 0.000 0.284 373 L C 0.883 177.742 176.870 -0.019 0.000 1.023 373 L CA -0.798 54.019 54.840 -0.039 0.000 0.810 373 L CB 1.568 43.611 42.059 -0.028 0.000 1.231 373 L HN 0.852 nan 8.230 nan 0.000 0.423 374 S N 1.846 117.508 115.700 -0.064 0.000 3.521 374 S HA -0.210 4.259 4.470 -0.001 0.000 0.362 374 S C 0.652 175.300 174.600 0.080 0.000 1.044 374 S CA 1.212 59.357 58.200 -0.091 0.000 1.091 374 S CB -1.254 61.948 63.200 0.003 0.000 0.908 374 S HN 0.909 nan 8.310 nan 0.000 0.473 375 E N -1.775 118.486 120.200 0.102 0.000 2.440 375 E HA -0.282 4.068 4.350 -0.001 0.000 0.246 375 E C 0.916 177.648 176.600 0.221 0.000 1.165 375 E CA 0.609 57.159 56.400 0.249 0.000 0.726 375 E CB -2.081 27.850 29.700 0.385 0.000 1.271 375 E HN 1.457 nan 8.360 nan 0.000 0.397 376 G N -0.049 108.836 108.800 0.141 0.000 2.155 376 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.257 376 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.257 376 G C 0.272 175.245 174.900 0.122 0.000 0.983 376 G CA 0.833 46.005 45.100 0.120 0.000 0.676 376 G HN 0.332 nan 8.290 nan 0.000 0.528 377 R N -0.922 119.666 120.500 0.148 0.000 2.691 377 R HA 0.633 4.972 4.340 -0.001 0.000 0.259 377 R C 0.612 176.957 176.300 0.076 0.000 1.048 377 R CA -1.164 55.007 56.100 0.117 0.000 1.086 377 R CB 0.534 30.927 30.300 0.155 0.000 1.166 377 R HN 0.150 nan 8.270 nan 0.000 0.526 378 L N 2.988 124.221 121.223 0.017 0.000 2.841 378 L HA -0.151 4.189 4.340 -0.001 0.000 0.282 378 L C 1.442 178.312 176.870 -0.001 0.000 1.130 378 L CA 0.211 55.042 54.840 -0.016 0.000 0.996 378 L CB -0.621 41.386 42.059 -0.086 0.000 1.364 378 L HN 0.614 nan 8.230 nan 0.000 0.466 379 L N 1.437 122.663 121.223 0.005 0.000 2.240 379 L HA -0.025 4.314 4.340 -0.001 0.000 0.211 379 L C 2.234 179.099 176.870 -0.007 0.000 1.106 379 L CA 1.267 56.109 54.840 0.003 0.000 0.793 379 L CB -0.868 41.193 42.059 0.003 0.000 0.927 379 L HN 0.717 nan 8.230 nan 0.000 0.446 380 N N 1.441 120.134 118.700 -0.011 0.000 2.104 380 N HA -0.248 4.492 4.740 -0.001 0.000 0.190 380 N C 1.703 177.191 175.510 -0.037 0.000 1.024 380 N CA 2.402 55.447 53.050 -0.007 0.000 0.853 380 N CB -0.924 37.578 38.487 0.024 0.000 1.008 380 N HN 0.522 nan 8.380 nan 0.000 0.424 381 L N -0.187 120.982 121.223 -0.089 0.000 2.209 381 L HA 0.200 4.540 4.340 -0.001 0.000 0.207 381 L C 2.682 179.537 176.870 -0.025 0.000 1.094 381 L CA 0.965 55.738 54.840 -0.111 0.000 0.790 381 L CB -0.491 41.405 42.059 -0.272 0.000 0.932 381 L HN 0.315 nan 8.230 nan 0.000 0.447 382 G N -0.116 108.688 108.800 0.007 0.000 2.394 382 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.214 382 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.214 382 G C 1.268 176.161 174.900 -0.013 0.000 1.176 382 G CA 0.807 45.932 45.100 0.042 0.000 0.786 382 G HN 0.361 nan 8.290 nan 0.000 0.533 383 N N -0.144 118.544 118.700 -0.019 0.000 2.373 383 N HA 0.436 5.175 4.740 -0.001 0.000 0.181 383 N C 1.004 176.516 175.510 0.002 0.000 1.082 383 N CA 0.512 53.549 53.050 -0.021 0.000 0.885 383 N CB 0.577 39.050 38.487 -0.024 0.000 0.977 383 N HN 0.440 nan 8.380 nan 0.000 0.462 384 A N -0.478 122.348 122.820 0.010 0.000 3.395 384 A HA 0.471 4.791 4.320 -0.001 0.000 0.182 384 A C 0.321 177.922 177.584 0.028 0.000 0.937 384 A CA 0.215 52.268 52.037 0.026 0.000 1.147 384 A CB -0.127 18.891 19.000 0.029 0.000 1.734 384 A HN 0.133 nan 8.150 nan 0.000 0.684 385 T N -2.719 111.850 114.554 0.026 0.000 3.399 385 T HA 0.521 4.870 4.350 -0.001 0.000 0.305 385 T C 1.044 175.738 174.700 -0.010 0.000 0.983 385 T CA 1.218 63.328 62.100 0.016 0.000 0.967 385 T CB -0.398 68.496 68.868 0.043 0.000 1.186 385 T HN 2.473 nan 8.240 nan 0.000 0.504 386 G N 2.196 110.978 108.800 -0.029 0.000 2.598 386 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.269 386 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.269 386 G C -0.615 174.325 174.900 0.067 0.000 1.289 386 G CA -0.252 44.805 45.100 -0.071 0.000 0.926 386 G HN 0.750 nan 8.290 nan 0.000 0.567 387 H N 1.679 120.731 119.070 -0.030 0.000 2.629 387 H HA 0.479 5.034 4.556 -0.001 0.000 0.357 387 H C -1.528 173.797 175.328 -0.006 0.000 1.121 387 H CA -0.943 55.097 56.048 -0.014 0.000 1.406 387 H CB 0.017 29.762 29.762 -0.028 0.000 1.456 387 H HN 0.376 nan 8.280 nan 0.000 0.579 388 P HA 0.078 nan 4.420 nan 0.000 0.273 388 P C 0.659 178.014 177.300 0.091 0.000 1.250 388 P CA -0.220 62.941 63.100 0.102 0.000 0.793 388 P CB 0.759 32.517 31.700 0.096 0.000 1.011 389 S N -0.254 115.499 115.700 0.089 0.000 2.356 389 S HA -0.180 4.290 4.470 -0.001 0.000 0.223 389 S C 1.580 176.228 174.600 0.080 0.000 1.032 389 S CA 1.152 59.394 58.200 0.069 0.000 1.005 389 S CB -1.152 62.098 63.200 0.083 0.000 0.867 389 S HN 0.514 nan 8.310 nan 0.000 0.449 390 F N 1.761 121.713 119.950 0.004 0.000 2.120 390 F HA -0.178 4.349 4.527 -0.001 0.000 0.300 390 F C 2.351 178.124 175.800 -0.046 0.000 1.095 390 F CA 1.358 59.365 58.000 0.012 0.000 1.249 390 F CB -0.423 38.583 39.000 0.010 0.000 0.995 390 F HN 0.032 nan 8.300 nan 0.000 0.480 391 V N 0.346 120.305 119.914 0.075 0.000 2.453 391 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 391 V C 2.187 178.169 176.094 -0.185 0.000 1.048 391 V CA 1.603 63.877 62.300 -0.043 0.000 1.049 391 V CB -0.189 31.680 31.823 0.076 0.000 0.672 391 V HN 0.320 nan 8.190 nan 0.000 0.457 392 M N -0.364 119.117 119.600 -0.197 0.000 2.279 392 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 392 M C 2.460 178.481 176.300 -0.465 0.000 1.062 392 M CA 1.961 56.975 55.300 -0.477 0.000 1.099 392 M CB -1.749 30.523 32.600 -0.547 0.000 1.394 392 M HN 0.514 nan 8.290 nan 0.000 0.426 393 S N 0.603 116.160 115.700 -0.237 0.000 2.368 393 S HA -0.094 4.375 4.470 -0.001 0.000 0.225 393 S C 2.050 176.604 174.600 -0.078 0.000 1.030 393 S CA 1.522 59.680 58.200 -0.070 0.000 0.999 393 S CB -0.084 63.121 63.200 0.009 0.000 0.844 393 S HN 0.487 nan 8.310 nan 0.000 0.459 394 A N 0.340 122.903 122.820 -0.428 0.000 1.898 394 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 394 A C 2.458 179.913 177.584 -0.215 0.000 1.181 394 A CA 1.992 53.696 52.037 -0.555 0.000 0.620 394 A CB -1.369 17.117 19.000 -0.856 0.000 0.819 394 A HN 0.576 nan 8.150 nan 0.000 0.442 395 S N -1.260 114.328 115.700 -0.186 0.000 2.355 395 S HA -0.077 4.392 4.470 -0.001 0.000 0.222 395 S C 1.623 176.304 174.600 0.134 0.000 1.031 395 S CA 1.357 59.518 58.200 -0.065 0.000 0.993 395 S CB -0.431 62.666 63.200 -0.171 0.000 0.859 395 S HN 0.456 nan 8.310 nan 0.000 0.453 396 F N 1.816 121.766 119.950 0.001 0.000 2.456 396 F HA 0.111 4.637 4.527 -0.001 0.000 0.298 396 F C 2.631 178.436 175.800 0.009 0.000 1.104 396 F CA 0.612 58.620 58.000 0.013 0.000 1.435 396 F CB -1.543 37.462 39.000 0.008 0.000 1.078 396 F HN 0.184 nan 8.300 nan 0.000 0.546 397 T N -0.306 114.361 114.554 0.188 0.000 2.951 397 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 397 T C 1.945 176.699 174.700 0.089 0.000 1.073 397 T CA 0.878 63.052 62.100 0.123 0.000 1.134 397 T CB -0.146 68.794 68.868 0.121 0.000 0.884 397 T HN 0.220 nan 8.240 nan 0.000 0.479 398 N N 1.125 119.877 118.700 0.086 0.000 2.106 398 N HA -0.080 4.659 4.740 -0.001 0.000 0.188 398 N C 2.084 177.631 175.510 0.063 0.000 1.029 398 N CA 0.891 53.979 53.050 0.065 0.000 0.848 398 N CB -0.202 38.323 38.487 0.064 0.000 1.007 398 N HN 0.342 nan 8.380 nan 0.000 0.423 399 Q N 0.899 120.758 119.800 0.099 0.000 2.096 399 Q HA -0.115 4.224 4.340 -0.001 0.000 0.208 399 Q C 2.292 178.298 176.000 0.010 0.000 0.993 399 Q CA 1.044 56.884 55.803 0.062 0.000 0.862 399 Q CB -0.662 28.118 28.738 0.070 0.000 0.915 399 Q HN 0.219 nan 8.270 nan 0.000 0.416 400 V N 1.068 120.989 119.914 0.011 0.000 2.343 400 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 400 V C 2.445 178.496 176.094 -0.070 0.000 1.051 400 V CA 1.341 63.620 62.300 -0.034 0.000 1.036 400 V CB -0.544 31.271 31.823 -0.013 0.000 0.654 400 V HN 0.267 nan 8.190 nan 0.000 0.451 401 L N 0.280 121.480 121.223 -0.038 0.000 2.093 401 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 401 L C 2.622 179.460 176.870 -0.054 0.000 1.085 401 L CA 1.594 56.401 54.840 -0.055 0.000 0.755 401 L CB -1.081 40.972 42.059 -0.009 0.000 0.904 401 L HN 0.457 nan 8.230 nan 0.000 0.435 402 G N -1.024 107.756 108.800 -0.033 0.000 2.418 402 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 402 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 402 G C 1.534 176.389 174.900 -0.075 0.000 1.158 402 G CA 0.207 45.280 45.100 -0.046 0.000 0.771 402 G HN 0.251 nan 8.290 nan 0.000 0.545 403 Q N 0.237 119.998 119.800 -0.065 0.000 2.020 403 Q HA -0.017 4.322 4.340 -0.001 0.000 0.202 403 Q C 2.781 178.757 176.000 -0.041 0.000 0.982 403 Q CA 0.876 56.641 55.803 -0.063 0.000 0.838 403 Q CB -0.387 28.304 28.738 -0.078 0.000 0.899 403 Q HN 0.554 nan 8.270 nan 0.000 0.423 404 I N 1.212 121.731 120.570 -0.086 0.000 2.151 404 I HA -0.300 3.870 4.170 -0.001 0.000 0.243 404 I C 2.338 178.434 176.117 -0.034 0.000 1.080 404 I CA 1.167 62.414 61.300 -0.089 0.000 1.339 404 I CB -0.355 37.487 38.000 -0.263 0.000 1.039 404 I HN 0.189 nan 8.210 nan 0.000 0.409 405 E N 0.912 121.079 120.200 -0.055 0.000 2.005 405 E HA -0.204 4.145 4.350 -0.001 0.000 0.198 405 E C 2.315 178.853 176.600 -0.103 0.000 1.010 405 E CA 1.429 57.804 56.400 -0.042 0.000 0.825 405 E CB -0.547 29.110 29.700 -0.070 0.000 0.769 405 E HN 0.484 nan 8.360 nan 0.000 0.456 406 L N -0.204 120.895 121.223 -0.207 0.000 2.275 406 L HA -0.126 4.213 4.340 -0.001 0.000 0.215 406 L C 2.396 179.235 176.870 -0.051 0.000 1.119 406 L CA 0.587 55.284 54.840 -0.238 0.000 0.790 406 L CB -0.261 41.653 42.059 -0.241 0.000 0.919 406 L HN 0.052 nan 8.230 nan 0.000 0.443 407 F N 0.639 120.511 119.950 -0.129 0.000 2.317 407 F HA -0.124 4.402 4.527 -0.001 0.000 0.293 407 F C 2.616 178.377 175.800 -0.066 0.000 1.085 407 F CA 1.550 59.492 58.000 -0.096 0.000 1.390 407 F CB -0.059 38.882 39.000 -0.098 0.000 1.077 407 F HN 0.029 nan 8.300 nan 0.000 0.517 408 T N -2.475 112.032 114.554 -0.078 0.000 3.044 408 T HA 0.196 4.545 4.350 -0.001 0.000 0.250 408 T C 1.170 175.820 174.700 -0.084 0.000 1.081 408 T CA 0.019 62.040 62.100 -0.132 0.000 1.040 408 T CB -0.159 68.698 68.868 -0.018 0.000 0.962 408 T HN 0.258 nan 8.240 nan 0.000 0.506 409 R N 0.560 121.048 120.500 -0.020 0.000 2.661 409 R HA 0.258 4.598 4.340 -0.001 0.000 0.429 409 R C 0.780 177.163 176.300 0.140 0.000 1.044 409 R CA -0.057 56.078 56.100 0.059 0.000 1.065 409 R CB 0.200 30.579 30.300 0.132 0.000 1.377 409 R HN 0.202 nan 8.270 nan 0.000 0.600 410 T N 0.480 115.054 114.554 0.033 0.000 2.803 410 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 410 T C 1.116 175.886 174.700 0.116 0.000 1.052 410 T CA 1.337 63.473 62.100 0.059 0.000 1.136 410 T CB -0.044 68.803 68.868 -0.035 0.000 0.864 410 T HN 0.205 nan 8.240 nan 0.000 0.467 411 D N 1.165 121.596 120.400 0.052 0.000 2.348 411 D HA 0.125 4.764 4.640 -0.001 0.000 0.216 411 D C 1.900 178.208 176.300 0.014 0.000 0.970 411 D CA 0.415 54.432 54.000 0.030 0.000 0.889 411 D CB -0.214 40.584 40.800 -0.003 0.000 0.912 411 D HN 0.448 nan 8.370 nan 0.000 0.524 412 A N -0.570 122.248 122.820 -0.004 0.000 2.251 412 A HA 0.059 4.379 4.320 -0.001 0.000 0.209 412 A C -0.130 177.213 177.584 -0.401 0.000 1.187 412 A CA 0.158 52.072 52.037 -0.204 0.000 0.823 412 A CB -0.147 18.661 19.000 -0.321 0.000 0.846 412 A HN 0.092 nan 8.150 nan 0.000 0.486 413 Y N -1.249 118.994 120.300 -0.096 0.000 2.462 413 Y HA 0.574 5.123 4.550 -0.001 0.000 0.346 413 Y C 0.523 176.459 175.900 0.061 0.000 0.976 413 Y CA -0.309 57.703 58.100 -0.147 0.000 1.044 413 Y CB 1.430 39.700 38.460 -0.317 0.000 1.230 413 Y HN 0.098 nan 8.280 nan 0.000 0.455 414 K N 0.400 121.031 120.400 0.385 0.000 2.240 414 K HA 0.458 4.777 4.320 -0.001 0.000 0.237 414 K C -0.181 176.616 176.600 0.329 0.000 1.027 414 K CA -0.941 55.524 56.287 0.296 0.000 0.937 414 K CB 0.174 32.819 32.500 0.243 0.000 1.171 414 K HN 0.720 nan 8.250 nan 0.000 0.479 415 N N 2.443 121.263 118.700 0.199 0.000 3.027 415 N HA 0.100 4.840 4.740 -0.001 0.000 0.309 415 N C -0.906 174.685 175.510 0.136 0.000 1.222 415 N CA 0.276 53.416 53.050 0.150 0.000 1.187 415 N CB -0.287 38.231 38.487 0.052 0.000 1.458 415 N HN 0.635 nan 8.380 nan 0.000 0.535 416 E N -1.041 119.298 120.200 0.231 0.000 2.446 416 E HA 0.413 4.762 4.350 -0.001 0.000 0.276 416 E C -0.801 175.879 176.600 0.134 0.000 0.969 416 E CA -0.987 55.470 56.400 0.094 0.000 0.800 416 E CB 1.813 31.453 29.700 -0.100 0.000 1.341 416 E HN -0.126 nan 8.360 nan 0.000 0.460 417 V N 2.148 122.079 119.914 0.029 0.000 2.385 417 V HA 0.237 4.356 4.120 -0.001 0.000 0.269 417 V C -0.951 175.158 176.094 0.026 0.000 1.043 417 V CA -0.144 62.193 62.300 0.062 0.000 0.906 417 V CB -0.535 31.243 31.823 -0.075 0.000 0.995 417 V HN 0.488 nan 8.190 nan 0.000 0.467 418 Y N 3.357 123.743 120.300 0.144 0.000 2.534 418 Y HA 0.719 5.268 4.550 -0.001 0.000 0.329 418 Y C 0.342 176.331 175.900 0.148 0.000 1.154 418 Y CA -1.014 57.196 58.100 0.183 0.000 1.192 418 Y CB 2.013 40.632 38.460 0.266 0.000 1.275 418 Y HN 0.523 nan 8.280 nan 0.000 0.491 419 V N -0.112 119.994 119.914 0.319 0.000 2.815 419 V HA 0.579 4.698 4.120 -0.001 0.000 0.314 419 V C -0.483 175.747 176.094 0.227 0.000 1.064 419 V CA -1.418 61.020 62.300 0.230 0.000 0.952 419 V CB 1.396 33.337 31.823 0.196 0.000 1.020 419 V HN 0.675 nan 8.190 nan 0.000 0.439 420 L N 3.447 124.769 121.223 0.164 0.000 2.482 420 L HA 0.335 4.674 4.340 -0.001 0.000 0.273 420 L C -1.700 175.257 176.870 0.144 0.000 1.228 420 L CA -1.248 53.676 54.840 0.139 0.000 0.827 420 L CB 0.186 42.292 42.059 0.078 0.000 1.099 420 L HN 0.573 nan 8.230 nan 0.000 0.494 421 P HA 0.043 nan 4.420 nan 0.000 0.274 421 P C -0.050 177.341 177.300 0.151 0.000 1.237 421 P CA -0.479 62.733 63.100 0.186 0.000 0.793 421 P CB 0.869 32.755 31.700 0.310 0.000 0.977 422 K N 1.134 121.640 120.400 0.177 0.000 2.063 422 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 422 K C 2.131 178.826 176.600 0.158 0.000 1.048 422 K CA 2.027 58.412 56.287 0.162 0.000 0.928 422 K CB -0.562 32.037 32.500 0.165 0.000 0.713 422 K HN 0.665 nan 8.250 nan 0.000 0.442 423 H N -0.627 118.476 119.070 0.054 0.000 2.426 423 H HA -0.112 4.444 4.556 -0.001 0.000 0.298 423 H C 1.866 177.232 175.328 0.063 0.000 1.107 423 H CA 1.555 57.629 56.048 0.043 0.000 1.298 423 H CB -0.254 29.518 29.762 0.018 0.000 1.377 423 H HN 0.158 nan 8.280 nan 0.000 0.519 424 L N 0.171 121.122 121.223 -0.453 0.000 2.131 424 L HA -0.103 4.236 4.340 -0.001 0.000 0.206 424 L C 2.293 179.114 176.870 -0.082 0.000 1.087 424 L CA 1.025 55.684 54.840 -0.302 0.000 0.767 424 L CB -0.343 41.547 42.059 -0.280 0.000 0.917 424 L HN 0.336 nan 8.230 nan 0.000 0.441 425 D N 0.479 120.865 120.400 -0.024 0.000 2.104 425 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 425 D C 2.071 178.387 176.300 0.028 0.000 0.994 425 D CA 1.337 55.345 54.000 0.013 0.000 0.830 425 D CB 0.152 40.979 40.800 0.046 0.000 0.959 425 D HN 0.334 nan 8.370 nan 0.000 0.452 426 E N 0.269 120.513 120.200 0.074 0.000 2.106 426 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 426 E C 2.061 178.715 176.600 0.090 0.000 0.984 426 E CA 0.602 57.075 56.400 0.121 0.000 0.806 426 E CB 0.029 29.846 29.700 0.196 0.000 0.750 426 E HN 0.221 nan 8.360 nan 0.000 0.458 427 K N 1.117 121.550 120.400 0.055 0.000 2.009 427 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 427 K C 2.149 178.773 176.600 0.039 0.000 1.049 427 K CA 1.476 57.788 56.287 0.043 0.000 0.929 427 K CB -0.130 32.379 32.500 0.015 0.000 0.714 427 K HN -0.041 nan 8.250 nan 0.000 0.440 428 V N 1.492 121.423 119.914 0.028 0.000 2.282 428 V HA -0.323 3.796 4.120 -0.001 0.000 0.249 428 V C 2.528 178.675 176.094 0.088 0.000 1.057 428 V CA 2.189 64.518 62.300 0.048 0.000 1.032 428 V CB -0.928 30.895 31.823 -0.001 0.000 0.645 428 V HN 0.561 nan 8.190 nan 0.000 0.447 429 A N -0.422 122.397 122.820 -0.001 0.000 1.902 429 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 429 A C 2.420 180.044 177.584 0.067 0.000 1.181 429 A CA 2.073 54.093 52.037 -0.030 0.000 0.623 429 A CB -0.604 18.380 19.000 -0.026 0.000 0.818 429 A HN 0.487 nan 8.150 nan 0.000 0.443 430 R N -0.376 120.166 120.500 0.070 0.000 2.096 430 R HA -0.036 4.303 4.340 -0.001 0.000 0.235 430 R C 1.657 177.979 176.300 0.037 0.000 1.127 430 R CA 1.331 57.471 56.100 0.067 0.000 0.968 430 R CB -0.352 29.991 30.300 0.073 0.000 0.861 430 R HN 0.548 nan 8.270 nan 0.000 0.440 431 L N -0.624 120.603 121.223 0.007 0.000 2.551 431 L HA -0.081 4.259 4.340 -0.001 0.000 0.228 431 L C 1.029 177.749 176.870 -0.251 0.000 1.153 431 L CA 0.834 55.604 54.840 -0.117 0.000 0.851 431 L CB -0.146 41.805 42.059 -0.179 0.000 0.959 431 L HN 0.284 nan 8.230 nan 0.000 0.451 432 H N -1.759 117.282 119.070 -0.049 0.000 2.705 432 H HA 0.143 4.699 4.556 -0.001 0.000 0.269 432 H C 1.954 177.360 175.328 0.130 0.000 0.998 432 H CA -0.038 56.003 56.048 -0.011 0.000 1.193 432 H CB 0.448 30.096 29.762 -0.189 0.000 1.485 432 H HN 0.117 nan 8.280 nan 0.000 0.521 433 L N -0.041 121.274 121.223 0.153 0.000 2.027 433 L HA -0.142 4.197 4.340 -0.001 0.000 0.206 433 L C 1.437 178.363 176.870 0.094 0.000 1.074 433 L CA 1.639 56.553 54.840 0.123 0.000 0.745 433 L CB -0.176 41.931 42.059 0.079 0.000 0.898 433 L HN 0.266 nan 8.230 nan 0.000 0.433 434 D N -0.065 120.374 120.400 0.065 0.000 2.123 434 D HA -0.233 4.406 4.640 -0.001 0.000 0.196 434 D C 2.045 178.376 176.300 0.051 0.000 0.992 434 D CA 1.009 55.034 54.000 0.042 0.000 0.833 434 D CB -0.050 40.761 40.800 0.020 0.000 0.954 434 D HN 0.023 nan 8.370 nan 0.000 0.455 435 K N 0.612 121.067 120.400 0.093 0.000 2.228 435 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 435 K C 1.176 177.795 176.600 0.031 0.000 1.045 435 K CA 1.136 57.488 56.287 0.109 0.000 0.931 435 K CB -0.159 32.515 32.500 0.290 0.000 0.727 435 K HN 0.237 nan 8.250 nan 0.000 0.458 436 L N -1.391 119.847 121.223 0.025 0.000 2.728 436 L HA 0.293 4.633 4.340 -0.001 0.000 0.238 436 L C 0.917 177.772 176.870 -0.025 0.000 1.143 436 L CA 0.104 54.913 54.840 -0.052 0.000 0.937 436 L CB 0.129 42.147 42.059 -0.070 0.000 1.225 436 L HN 0.404 nan 8.230 nan 0.000 0.507 437 G N 1.245 110.045 108.800 -0.001 0.000 2.225 437 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.267 437 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.267 437 G C 0.317 175.220 174.900 0.004 0.000 1.024 437 G CA 0.305 45.405 45.100 -0.001 0.000 0.784 437 G HN 0.499 nan 8.290 nan 0.000 0.507 438 A N 0.066 122.895 122.820 0.016 0.000 2.316 438 A HA 0.665 4.984 4.320 -0.001 0.000 0.311 438 A C 0.454 178.051 177.584 0.023 0.000 1.339 438 A CA -0.001 52.048 52.037 0.020 0.000 0.960 438 A CB 0.497 19.518 19.000 0.034 0.000 1.152 438 A HN 0.499 nan 8.150 nan 0.000 0.547 439 K N 3.413 123.821 120.400 0.014 0.000 2.234 439 K HA 0.464 4.783 4.320 -0.001 0.000 0.277 439 K C -1.061 175.543 176.600 0.008 0.000 1.038 439 K CA -0.586 55.708 56.287 0.012 0.000 0.888 439 K CB 0.638 33.142 32.500 0.007 0.000 1.091 439 K HN 0.577 nan 8.250 nan 0.000 0.467 440 L N 3.673 124.901 121.223 0.009 0.000 2.350 440 L HA 0.250 4.589 4.340 -0.001 0.000 0.275 440 L C -0.276 176.588 176.870 -0.009 0.000 1.099 440 L CA 0.421 55.259 54.840 -0.003 0.000 0.808 440 L CB 1.575 43.636 42.059 0.004 0.000 1.149 440 L HN 0.662 nan 8.230 nan 0.000 0.442 441 T N 3.404 117.941 114.554 -0.027 0.000 2.910 441 T HA 0.426 4.775 4.350 -0.001 0.000 0.293 441 T C -0.430 174.255 174.700 -0.025 0.000 1.015 441 T CA -0.391 61.694 62.100 -0.025 0.000 1.094 441 T CB 1.068 69.917 68.868 -0.032 0.000 0.968 441 T HN 0.336 nan 8.240 nan 0.000 0.521 442 V N 4.234 124.149 119.914 0.001 0.000 2.398 442 V HA 0.308 4.427 4.120 -0.001 0.000 0.286 442 V C 0.355 176.469 176.094 0.034 0.000 1.026 442 V CA -0.866 61.452 62.300 0.029 0.000 0.868 442 V CB 1.169 33.017 31.823 0.042 0.000 0.982 442 V HN 0.725 nan 8.190 nan 0.000 0.443 443 L N 4.527 125.788 121.223 0.063 0.000 2.525 443 L HA 0.134 4.473 4.340 -0.001 0.000 0.278 443 L C 1.202 178.110 176.870 0.062 0.000 1.218 443 L CA 0.393 55.275 54.840 0.071 0.000 0.878 443 L CB 0.823 42.961 42.059 0.131 0.000 1.127 443 L HN 0.925 nan 8.230 nan 0.000 0.492 444 S N 1.573 117.298 115.700 0.042 0.000 2.596 444 S HA -0.010 4.459 4.470 -0.001 0.000 0.260 444 S C 0.901 175.529 174.600 0.047 0.000 1.336 444 S CA -0.395 57.826 58.200 0.035 0.000 0.993 444 S CB 1.262 64.472 63.200 0.018 0.000 0.923 444 S HN 0.675 nan 8.310 nan 0.000 0.567 445 E N 1.163 121.387 120.200 0.040 0.000 2.072 445 E HA -0.026 4.323 4.350 -0.001 0.000 0.191 445 E C 2.562 179.193 176.600 0.052 0.000 0.985 445 E CA 1.978 58.404 56.400 0.044 0.000 0.801 445 E CB -0.906 28.814 29.700 0.033 0.000 0.750 445 E HN 0.881 nan 8.360 nan 0.000 0.452 446 E N 0.618 120.845 120.200 0.045 0.000 2.077 446 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 446 E C 1.973 178.623 176.600 0.084 0.000 0.989 446 E CA 1.733 58.166 56.400 0.055 0.000 0.800 446 E CB -0.819 28.898 29.700 0.028 0.000 0.746 446 E HN 0.486 nan 8.360 nan 0.000 0.452 447 Q N -0.608 119.227 119.800 0.059 0.000 2.050 447 Q HA -0.036 4.304 4.340 -0.001 0.000 0.202 447 Q C 2.677 178.764 176.000 0.144 0.000 0.980 447 Q CA 1.493 57.343 55.803 0.079 0.000 0.840 447 Q CB -0.269 28.492 28.738 0.039 0.000 0.898 447 Q HN 0.607 nan 8.270 nan 0.000 0.424 448 A N 1.106 123.998 122.820 0.119 0.000 1.877 448 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 448 A C 2.328 179.976 177.584 0.106 0.000 1.186 448 A CA 1.705 53.816 52.037 0.123 0.000 0.620 448 A CB -1.015 18.049 19.000 0.106 0.000 0.822 448 A HN 0.423 nan 8.150 nan 0.000 0.443 449 A N -1.415 121.463 122.820 0.096 0.000 1.892 449 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 449 A C 2.159 179.803 177.584 0.100 0.000 1.188 449 A CA 1.899 53.983 52.037 0.079 0.000 0.631 449 A CB -0.996 18.049 19.000 0.075 0.000 0.822 449 A HN 0.801 nan 8.150 nan 0.000 0.447 450 Y N 1.045 121.356 120.300 0.020 0.000 2.256 450 Y HA -0.176 4.373 4.550 -0.001 0.000 0.288 450 Y C 1.818 177.728 175.900 0.017 0.000 1.155 450 Y CA 1.988 60.099 58.100 0.017 0.000 1.203 450 Y CB -0.082 38.388 38.460 0.016 0.000 0.980 450 Y HN 0.469 nan 8.280 nan 0.000 0.530 451 I N -3.999 116.625 120.570 0.091 0.000 4.018 451 I HA 0.483 4.652 4.170 -0.001 0.000 0.337 451 I C 1.285 177.399 176.117 -0.005 0.000 1.327 451 I CA 0.582 61.893 61.300 0.018 0.000 1.100 451 I CB 0.108 38.171 38.000 0.106 0.000 1.025 451 I HN 0.157 nan 8.210 nan 0.000 0.396 452 G N 2.359 111.161 108.800 0.003 0.000 2.165 452 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.226 452 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.226 452 G C -0.023 174.877 174.900 0.000 0.000 1.035 452 G CA 0.147 45.242 45.100 -0.008 0.000 0.744 452 G HN 0.851 nan 8.290 nan 0.000 0.501 453 V N -3.385 116.541 119.914 0.020 0.000 3.119 453 V HA 1.011 5.130 4.120 -0.001 0.000 0.311 453 V C 0.331 176.421 176.094 -0.006 0.000 1.259 453 V CA 0.122 62.419 62.300 -0.005 0.000 1.067 453 V CB 1.699 33.535 31.823 0.021 0.000 1.123 453 V HN 1.385 nan 8.190 nan 0.000 0.463 454 T N -2.701 111.815 114.554 -0.064 0.000 2.918 454 T HA 0.640 4.989 4.350 -0.001 0.000 0.286 454 T C -2.132 172.555 174.700 -0.022 0.000 1.026 454 T CA -1.884 60.192 62.100 -0.041 0.000 1.031 454 T CB 1.483 70.308 68.868 -0.071 0.000 1.046 454 T HN 0.580 nan 8.240 nan 0.000 0.479 455 P HA -0.039 nan 4.420 nan 0.000 0.223 455 P C 0.804 178.191 177.300 0.146 0.000 1.144 455 P CA 0.894 64.082 63.100 0.147 0.000 0.783 455 P CB 0.021 31.780 31.700 0.100 0.000 0.771 456 Q N -1.466 118.325 119.800 -0.016 0.000 2.356 456 Q HA 0.358 4.697 4.340 -0.001 0.000 0.205 456 Q C 1.104 176.931 176.000 -0.289 0.000 0.901 456 Q CA 0.513 56.292 55.803 -0.040 0.000 0.938 456 Q CB -0.097 28.626 28.738 -0.026 0.000 1.081 456 Q HN 0.134 nan 8.270 nan 0.000 0.517 457 G N 1.045 109.414 108.800 -0.718 0.000 2.760 457 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.246 457 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.246 457 G C -2.528 172.093 174.900 -0.464 0.000 1.359 457 G CA -0.964 43.422 45.100 -1.191 0.000 0.861 457 G HN 0.081 nan 8.290 nan 0.000 0.541 458 P HA 0.427 nan 4.420 nan 0.000 0.270 458 P C 0.314 177.365 177.300 -0.415 0.000 1.223 458 P CA -0.044 62.879 63.100 -0.294 0.000 0.785 458 P CB 0.107 31.776 31.700 -0.052 0.000 0.923 459 F N -0.518 119.452 119.950 0.034 0.000 2.704 459 F HA 0.217 4.743 4.527 -0.001 0.000 0.304 459 F C 1.088 176.828 175.800 -0.100 0.000 1.094 459 F CA 0.535 58.525 58.000 -0.017 0.000 1.275 459 F CB 0.243 39.240 39.000 -0.004 0.000 1.073 459 F HN -0.019 nan 8.300 nan 0.000 0.586 460 K N 0.307 120.730 120.400 0.038 0.000 2.385 460 K HA 0.407 4.726 4.320 -0.001 0.000 0.248 460 K C 0.041 176.621 176.600 -0.033 0.000 0.955 460 K CA -0.503 55.700 56.287 -0.141 0.000 0.816 460 K CB 1.888 34.181 32.500 -0.346 0.000 1.250 460 K HN -0.000 nan 8.250 nan 0.000 0.434 461 S N -0.370 115.313 115.700 -0.028 0.000 2.580 461 S HA -0.007 4.462 4.470 -0.001 0.000 0.266 461 S C 1.190 175.810 174.600 0.033 0.000 1.354 461 S CA -0.028 58.183 58.200 0.019 0.000 1.008 461 S CB 0.880 64.108 63.200 0.047 0.000 0.898 461 S HN 0.680 nan 8.310 nan 0.000 0.555 462 E N 0.367 120.531 120.200 -0.061 0.000 2.118 462 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 462 E C 0.666 177.116 176.600 -0.251 0.000 0.992 462 E CA 1.283 57.554 56.400 -0.214 0.000 0.804 462 E CB -0.168 29.275 29.700 -0.428 0.000 0.741 462 E HN 0.805 nan 8.360 nan 0.000 0.458 463 H N -1.408 117.751 119.070 0.148 0.000 2.505 463 H HA 0.022 4.578 4.556 -0.001 0.000 0.286 463 H C -0.541 174.874 175.328 0.145 0.000 1.072 463 H CA -0.339 55.793 56.048 0.140 0.000 1.141 463 H CB -0.556 29.260 29.762 0.090 0.000 1.550 463 H HN 0.163 nan 8.280 nan 0.000 0.547 464 Y N 2.587 122.936 120.300 0.082 0.000 2.904 464 Y HA -0.146 4.403 4.550 -0.001 0.000 0.336 464 Y C 1.342 177.249 175.900 0.012 0.000 1.263 464 Y CA 0.527 58.592 58.100 -0.058 0.000 1.547 464 Y CB 0.548 38.837 38.460 -0.285 0.000 1.272 464 Y HN 0.020 nan 8.280 nan 0.000 0.596 465 R N 3.785 123.964 120.500 -0.535 0.000 2.254 465 R HA 0.044 4.383 4.340 -0.001 0.000 0.195 465 R C -0.520 175.722 176.300 -0.096 0.000 0.957 465 R CA 0.349 56.328 56.100 -0.202 0.000 1.024 465 R CB -0.117 30.087 30.300 -0.159 0.000 0.952 465 R HN 0.837 nan 8.270 nan 0.000 0.484 466 Y N 0.000 119.933 120.300 -0.612 0.000 2.660 466 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 466 Y CA 0.000 58.001 58.100 -0.165 0.000 1.940 466 Y CB 0.000 38.523 38.460 0.105 0.000 1.050 466 Y HN 0.000 nan 8.280 nan 0.000 0.758