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 2iyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQANFGVVG MAVMGKNLAL NVESRGYTVA IYNRTTSKTE EVFKEHQDKN DATA SEQUENCE LVFTKTLEEF VGSLEKPRRI MLMVQAGAAT DATIKSLLPL LDIGDILIDG DATA SEQUENCE GNTHFPDTMR RNAELADSGI NFIGTGVSGG EKGALLGPSM MPGGQKEAYD DATA SEQUENCE LVAPIFEQIA AKAPQDGKPC VAYMGANGAG HYVKMVHNGI EYGDMQLIAE DATA SEQUENCE SYDLLKRILG LSNAEIQAIF EEWNEGELDS YLIEITKEVL KRKDDEGEGY DATA SEQUENCE IVDKILDKAG NKGTGKWTSE SALDLGVPLP LITESVFARY ISTYKDERVK DATA SEQUENCE ASKVLSGPAL DFSGDKKEVI EKIRKALYFS KIMSYAQGFA QLRKASEEFD DATA SEQUENCE WDLPYGTIAQ IWRAGCIIRA EFLQNITDAF DKDSELENLL LDDYFVDITK DATA SEQUENCE RYQEAVRDVV SLAVQAGTPI PTFTSAISYY DSYRSENLPA NLIQAQRDYF DATA SEQUENCE GAHTYERTDK AGIFHYDWYT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 A N 0.610 123.406 122.820 -0.040 0.000 2.860 2 A HA -0.224 4.094 4.320 -0.003 0.000 0.267 2 A C 1.180 178.754 177.584 -0.017 0.000 1.421 2 A CA 2.328 54.342 52.037 -0.038 0.000 0.831 2 A CB -2.392 16.590 19.000 -0.031 0.000 1.041 2 A HN 2.360 nan 8.150 nan 0.000 0.623 3 Q N -0.632 119.164 119.800 -0.007 0.000 2.250 3 Q HA 0.415 4.754 4.340 -0.003 0.000 0.200 3 Q C 1.103 177.122 176.000 0.032 0.000 0.941 3 Q CA 1.039 56.852 55.803 0.018 0.000 0.872 3 Q CB -0.003 28.754 28.738 0.031 0.000 0.965 3 Q HN 1.464 nan 8.270 nan 0.000 0.480 4 A N 0.629 123.459 122.820 0.016 0.000 2.354 4 A HA 0.186 4.504 4.320 -0.003 0.000 0.269 4 A C -0.157 177.450 177.584 0.039 0.000 1.109 4 A CA -0.330 51.731 52.037 0.040 0.000 0.800 4 A CB 0.359 19.366 19.000 0.011 0.000 1.045 4 A HN 0.563 nan 8.150 nan 0.000 0.489 5 N N -0.255 118.509 118.700 0.108 0.000 2.415 5 N HA 0.226 4.964 4.740 -0.003 0.000 0.176 5 N C -0.632 174.954 175.510 0.126 0.000 1.042 5 N CA 0.702 53.822 53.050 0.118 0.000 0.902 5 N CB 0.230 38.849 38.487 0.221 0.000 0.986 5 N HN 0.629 nan 8.380 nan 0.000 0.447 6 F N -0.710 119.200 119.950 -0.066 0.000 2.678 6 F HA 0.556 5.081 4.527 -0.004 0.000 0.308 6 F C -1.141 174.646 175.800 -0.022 0.000 1.118 6 F CA -0.902 57.054 58.000 -0.075 0.000 0.959 6 F CB 1.349 40.290 39.000 -0.098 0.000 1.305 6 F HN -0.180 nan 8.300 nan 0.000 0.443 7 G N 2.347 110.914 108.800 -0.388 0.000 2.524 7 G HA2 0.623 4.581 3.960 -0.003 0.000 0.310 7 G HA3 0.623 4.581 3.960 -0.003 0.000 0.310 7 G C -2.335 172.619 174.900 0.090 0.000 1.279 7 G CA -0.849 44.243 45.100 -0.014 0.000 0.974 7 G HN 0.595 nan 8.290 nan 0.000 0.484 8 V N 1.515 121.632 119.914 0.338 0.000 2.487 8 V HA 0.427 4.545 4.120 -0.003 0.000 0.298 8 V C -0.245 175.887 176.094 0.063 0.000 1.028 8 V CA -0.747 61.675 62.300 0.203 0.000 0.860 8 V CB 1.675 33.633 31.823 0.224 0.000 0.991 8 V HN 0.554 nan 8.190 nan 0.000 0.427 9 V N 3.760 123.646 119.914 -0.047 0.000 2.350 9 V HA 0.869 4.988 4.120 -0.003 0.000 0.276 9 V C 0.614 176.690 176.094 -0.030 0.000 1.028 9 V CA 0.372 62.587 62.300 -0.141 0.000 0.860 9 V CB 0.948 32.658 31.823 -0.189 0.000 0.990 9 V HN 1.264 nan 8.190 nan 0.000 0.453 10 G N 5.793 114.570 108.800 -0.040 0.000 2.949 10 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.658 10 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.658 10 G C -0.435 174.461 174.900 -0.006 0.000 1.194 10 G CA -0.790 44.298 45.100 -0.021 0.000 1.204 10 G HN 0.382 nan 8.290 nan 0.000 0.524 11 M N 1.439 121.024 119.600 -0.025 0.000 2.549 11 M HA 0.355 4.833 4.480 -0.003 0.000 0.273 11 M C 1.498 177.808 176.300 0.016 0.000 1.213 11 M CA 0.101 55.404 55.300 0.005 0.000 0.976 11 M CB -0.231 32.371 32.600 0.003 0.000 1.457 11 M HN 0.927 nan 8.290 nan 0.000 0.485 12 A N 0.375 123.202 122.820 0.011 0.000 2.364 12 A HA 0.244 4.562 4.320 -0.003 0.000 0.258 12 A C 1.624 179.225 177.584 0.028 0.000 1.131 12 A CA -0.129 51.919 52.037 0.019 0.000 0.800 12 A CB 0.251 19.260 19.000 0.016 0.000 1.086 12 A HN 0.188 nan 8.150 nan 0.000 0.508 13 V N -0.007 119.924 119.914 0.029 0.000 2.295 13 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 13 V C 2.557 178.668 176.094 0.029 0.000 1.049 13 V CA 2.077 64.396 62.300 0.032 0.000 1.024 13 V CB -0.839 31.003 31.823 0.031 0.000 0.648 13 V HN 0.786 nan 8.190 nan 0.000 0.447 14 M N 0.526 120.142 119.600 0.026 0.000 2.073 14 M HA -0.144 4.334 4.480 -0.003 0.000 0.258 14 M C 2.326 178.646 176.300 0.033 0.000 1.070 14 M CA 2.356 57.671 55.300 0.025 0.000 1.103 14 M CB -1.838 30.777 32.600 0.026 0.000 1.321 14 M HN 0.457 nan 8.290 nan 0.000 0.405 15 G N -0.580 108.244 108.800 0.040 0.000 2.408 15 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 15 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 15 G C 1.746 176.681 174.900 0.058 0.000 1.150 15 G CA 0.885 46.019 45.100 0.056 0.000 0.776 15 G HN 0.465 nan 8.290 nan 0.000 0.542 16 K N 0.390 120.816 120.400 0.043 0.000 2.002 16 K HA -0.127 4.191 4.320 -0.003 0.000 0.209 16 K C 2.286 178.889 176.600 0.005 0.000 1.048 16 K CA 1.407 57.714 56.287 0.033 0.000 0.930 16 K CB -0.200 32.323 32.500 0.037 0.000 0.714 16 K HN 0.119 nan 8.250 nan 0.000 0.438 17 N N 1.190 119.895 118.700 0.007 0.000 2.223 17 N HA -0.157 4.581 4.740 -0.003 0.000 0.185 17 N C 1.772 177.283 175.510 0.001 0.000 1.016 17 N CA 0.783 53.830 53.050 -0.005 0.000 0.863 17 N CB -0.179 38.311 38.487 0.006 0.000 0.983 17 N HN 0.199 nan 8.380 nan 0.000 0.429 18 L N 0.343 121.580 121.223 0.024 0.000 2.027 18 L HA -0.074 4.265 4.340 -0.003 0.000 0.206 18 L C 2.130 179.039 176.870 0.065 0.000 1.074 18 L CA 1.108 55.971 54.840 0.037 0.000 0.745 18 L CB -0.369 41.727 42.059 0.062 0.000 0.898 18 L HN 0.108 nan 8.230 nan 0.000 0.433 19 A N -0.172 122.708 122.820 0.099 0.000 1.917 19 A HA -0.238 4.081 4.320 -0.003 0.000 0.219 19 A C 2.167 179.791 177.584 0.066 0.000 1.182 19 A CA 1.878 53.994 52.037 0.131 0.000 0.633 19 A CB -0.864 18.219 19.000 0.139 0.000 0.819 19 A HN 0.471 nan 8.150 nan 0.000 0.448 20 L N -0.586 120.636 121.223 -0.001 0.000 2.093 20 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 20 L C 2.577 179.442 176.870 -0.009 0.000 1.085 20 L CA 1.254 56.067 54.840 -0.046 0.000 0.755 20 L CB -0.631 41.343 42.059 -0.142 0.000 0.904 20 L HN 0.451 nan 8.230 nan 0.000 0.435 21 N N 0.460 119.157 118.700 -0.004 0.000 2.043 21 N HA -0.168 4.570 4.740 -0.003 0.000 0.193 21 N C 1.775 177.290 175.510 0.008 0.000 1.037 21 N CA 1.706 54.754 53.050 -0.003 0.000 0.851 21 N CB -0.234 38.243 38.487 -0.016 0.000 1.027 21 N HN 0.053 nan 8.380 nan 0.000 0.422 22 V N 1.626 121.536 119.914 -0.007 0.000 2.261 22 V HA -0.162 3.956 4.120 -0.003 0.000 0.246 22 V C 2.538 178.703 176.094 0.117 0.000 1.047 22 V CA 1.871 64.159 62.300 -0.020 0.000 1.015 22 V CB -0.706 30.992 31.823 -0.208 0.000 0.642 22 V HN 0.412 nan 8.190 nan 0.000 0.446 23 E N 1.163 121.424 120.200 0.102 0.000 2.097 23 E HA -0.252 4.096 4.350 -0.003 0.000 0.196 23 E C 2.371 179.012 176.600 0.068 0.000 1.000 23 E CA 2.029 58.496 56.400 0.112 0.000 0.804 23 E CB -0.271 29.482 29.700 0.089 0.000 0.740 23 E HN 0.729 nan 8.360 nan 0.000 0.454 24 S N 0.015 115.741 115.700 0.043 0.000 2.500 24 S HA -0.045 4.423 4.470 -0.003 0.000 0.239 24 S C 1.431 176.035 174.600 0.007 0.000 0.989 24 S CA 0.333 58.546 58.200 0.020 0.000 0.951 24 S CB -0.124 63.085 63.200 0.015 0.000 0.759 24 S HN 0.122 nan 8.310 nan 0.000 0.523 25 R N 1.007 121.524 120.500 0.029 0.000 2.334 25 R HA 0.321 4.659 4.340 -0.003 0.000 0.220 25 R C 1.365 177.542 176.300 -0.204 0.000 0.917 25 R CA 0.371 56.464 56.100 -0.010 0.000 1.073 25 R CB -0.899 29.472 30.300 0.118 0.000 1.056 25 R HN 0.619 nan 8.270 nan 0.000 0.506 26 G N 0.788 109.476 108.800 -0.186 0.000 2.164 26 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.212 26 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.212 26 G C -0.592 174.018 174.900 -0.483 0.000 1.031 26 G CA -0.333 44.587 45.100 -0.300 0.000 0.730 26 G HN 0.309 nan 8.290 nan 0.000 0.501 27 Y N -0.466 119.834 120.300 0.000 0.000 2.549 27 Y HA 0.687 5.235 4.550 -0.004 0.000 0.339 27 Y C 0.911 176.837 175.900 0.044 0.000 1.053 27 Y CA -0.753 57.357 58.100 0.016 0.000 1.105 27 Y CB 1.850 40.310 38.460 0.000 0.000 1.258 27 Y HN 0.080 nan 8.280 nan 0.000 0.478 28 T N 2.542 117.238 114.554 0.236 0.000 2.771 28 T HA 0.497 4.845 4.350 -0.003 0.000 0.291 28 T C -0.785 174.038 174.700 0.205 0.000 0.954 28 T CA -0.566 61.643 62.100 0.180 0.000 1.045 28 T CB 0.441 69.390 68.868 0.135 0.000 0.917 28 T HN 0.312 nan 8.240 nan 0.000 0.484 29 V N 2.715 122.753 119.914 0.207 0.000 2.407 29 V HA 0.653 4.771 4.120 -0.003 0.000 0.291 29 V C 0.352 176.579 176.094 0.222 0.000 1.018 29 V CA -1.298 61.146 62.300 0.239 0.000 0.842 29 V CB 1.291 33.276 31.823 0.270 0.000 0.996 29 V HN 1.077 nan 8.190 nan 0.000 0.426 30 A N 6.505 129.434 122.820 0.181 0.000 2.401 30 A HA 0.780 5.098 4.320 -0.003 0.000 0.259 30 A C -0.158 177.660 177.584 0.389 0.000 1.103 30 A CA -0.183 51.980 52.037 0.209 0.000 0.789 30 A CB 0.062 19.067 19.000 0.009 0.000 1.035 30 A HN 1.033 nan 8.150 nan 0.000 0.491 31 I N -0.216 120.558 120.570 0.341 0.000 2.474 31 I HA 0.795 4.964 4.170 -0.003 0.000 0.294 31 I C -0.935 175.275 176.117 0.156 0.000 1.005 31 I CA -0.899 60.557 61.300 0.260 0.000 1.113 31 I CB 1.772 39.896 38.000 0.206 0.000 1.289 31 I HN 0.622 nan 8.210 nan 0.000 0.436 32 Y N 4.501 124.695 120.300 -0.177 0.000 2.534 32 Y HA 0.629 5.178 4.550 -0.003 0.000 0.345 32 Y C -1.527 174.215 175.900 -0.262 0.000 1.031 32 Y CA -0.727 57.168 58.100 -0.342 0.000 1.022 32 Y CB 2.222 40.243 38.460 -0.732 0.000 1.292 32 Y HN 0.870 nan 8.280 nan 0.000 0.459 33 N N 2.675 120.775 118.700 -1.000 0.000 2.331 33 N HA 0.336 5.074 4.740 -0.003 0.000 0.280 33 N C 0.139 175.115 175.510 -0.890 0.000 1.155 33 N CA -0.719 51.927 53.050 -0.674 0.000 0.822 33 N CB 1.892 40.191 38.487 -0.314 0.000 1.619 33 N HN 0.761 nan 8.380 nan 0.000 0.476 34 R N 0.139 120.379 120.500 -0.432 0.000 2.096 34 R HA -0.070 4.268 4.340 -0.003 0.000 0.240 34 R C -0.065 176.114 176.300 -0.202 0.000 1.139 34 R CA 1.855 57.817 56.100 -0.230 0.000 0.952 34 R CB -0.444 29.815 30.300 -0.067 0.000 0.854 34 R HN 0.748 nan 8.270 nan 0.000 0.436 35 T N -1.333 113.121 114.554 -0.167 0.000 2.738 35 T HA 0.180 4.529 4.350 -0.003 0.000 0.298 35 T C 0.770 175.395 174.700 -0.125 0.000 0.962 35 T CA -0.596 61.439 62.100 -0.108 0.000 0.972 35 T CB 1.734 70.568 68.868 -0.057 0.000 0.928 35 T HN 0.057 nan 8.240 nan 0.000 0.474 36 T N 2.561 117.052 114.554 -0.106 0.000 2.778 36 T HA -0.222 4.127 4.350 -0.003 0.000 0.269 36 T C 2.355 177.070 174.700 0.025 0.000 1.050 36 T CA 1.808 63.867 62.100 -0.069 0.000 1.137 36 T CB -0.476 68.392 68.868 0.001 0.000 0.860 36 T HN 0.875 nan 8.240 nan 0.000 0.468 37 S N 1.478 117.191 115.700 0.022 0.000 2.383 37 S HA -0.187 4.281 4.470 -0.003 0.000 0.229 37 S C 1.996 176.630 174.600 0.058 0.000 1.030 37 S CA 1.491 59.718 58.200 0.046 0.000 1.002 37 S CB -0.314 62.901 63.200 0.025 0.000 0.829 37 S HN 0.340 nan 8.310 nan 0.000 0.467 38 K N 1.130 121.546 120.400 0.027 0.000 2.097 38 K HA 0.016 4.334 4.320 -0.003 0.000 0.205 38 K C 2.149 178.796 176.600 0.079 0.000 1.050 38 K CA 1.907 58.216 56.287 0.036 0.000 0.938 38 K CB -0.955 31.544 32.500 -0.002 0.000 0.718 38 K HN 0.556 nan 8.250 nan 0.000 0.442 39 T N 0.529 115.126 114.554 0.072 0.000 2.746 39 T HA -0.111 4.237 4.350 -0.003 0.000 0.267 39 T C 1.409 176.338 174.700 0.382 0.000 1.039 39 T CA 1.578 63.772 62.100 0.157 0.000 1.142 39 T CB -0.225 68.634 68.868 -0.016 0.000 0.866 39 T HN 0.372 nan 8.240 nan 0.000 0.444 40 E N 0.808 121.230 120.200 0.371 0.000 2.106 40 E HA -0.144 4.205 4.350 -0.003 0.000 0.192 40 E C 2.339 179.058 176.600 0.198 0.000 0.984 40 E CA 0.892 57.448 56.400 0.259 0.000 0.806 40 E CB -0.084 29.691 29.700 0.124 0.000 0.750 40 E HN 0.595 nan 8.360 nan 0.000 0.458 41 E N 0.768 121.061 120.200 0.155 0.000 2.077 41 E HA -0.174 4.175 4.350 -0.003 0.000 0.193 41 E C 2.082 178.774 176.600 0.153 0.000 0.989 41 E CA 1.091 57.561 56.400 0.116 0.000 0.800 41 E CB 0.202 29.953 29.700 0.084 0.000 0.746 41 E HN 0.069 nan 8.360 nan 0.000 0.452 42 V N 0.828 120.871 119.914 0.215 0.000 2.307 42 V HA -0.219 3.900 4.120 -0.003 0.000 0.245 42 V C 2.161 178.464 176.094 0.349 0.000 1.045 42 V CA 1.906 64.381 62.300 0.291 0.000 1.024 42 V CB -0.716 31.257 31.823 0.251 0.000 0.651 42 V HN 0.330 nan 8.190 nan 0.000 0.449 43 F N 1.131 121.201 119.950 0.200 0.000 2.102 43 F HA -0.174 4.351 4.527 -0.003 0.000 0.298 43 F C 2.386 178.242 175.800 0.094 0.000 1.105 43 F CA 1.869 59.976 58.000 0.179 0.000 1.239 43 F CB -0.248 38.873 39.000 0.201 0.000 0.991 43 F HN 0.008 nan 8.300 nan 0.000 0.474 44 K N -0.105 120.337 120.400 0.069 0.000 2.057 44 K HA -0.220 4.098 4.320 -0.003 0.000 0.206 44 K C 2.088 178.606 176.600 -0.137 0.000 1.050 44 K CA 1.622 57.867 56.287 -0.071 0.000 0.935 44 K CB -0.402 32.102 32.500 0.006 0.000 0.715 44 K HN 0.367 nan 8.250 nan 0.000 0.439 45 E N 0.244 120.373 120.200 -0.119 0.000 2.268 45 E HA -0.157 4.191 4.350 -0.003 0.000 0.195 45 E C 0.289 176.573 176.600 -0.527 0.000 0.995 45 E CA 0.799 57.019 56.400 -0.300 0.000 0.836 45 E CB 0.271 29.777 29.700 -0.323 0.000 0.763 45 E HN 0.383 nan 8.360 nan 0.000 0.491 46 H N -0.513 118.500 119.070 -0.095 0.000 2.651 46 H HA 0.161 4.716 4.556 -0.003 0.000 0.241 46 H C 0.603 175.801 175.328 -0.216 0.000 1.225 46 H CA -0.200 55.788 56.048 -0.100 0.000 0.942 46 H CB 0.594 30.341 29.762 -0.025 0.000 1.996 46 H HN 0.211 nan 8.280 nan 0.000 0.600 47 Q N 0.815 120.460 119.800 -0.259 0.000 2.170 47 Q HA -0.138 4.200 4.340 -0.003 0.000 0.203 47 Q C 1.636 177.512 176.000 -0.206 0.000 0.976 47 Q CA 1.715 57.270 55.803 -0.413 0.000 0.858 47 Q CB 0.298 28.814 28.738 -0.370 0.000 0.907 47 Q HN 0.570 nan 8.270 nan 0.000 0.433 48 D N 0.482 120.819 120.400 -0.106 0.000 2.149 48 D HA -0.143 4.495 4.640 -0.003 0.000 0.198 48 D C 0.287 176.580 176.300 -0.012 0.000 0.990 48 D CA 1.039 55.012 54.000 -0.045 0.000 0.839 48 D CB -0.142 40.644 40.800 -0.024 0.000 0.948 48 D HN -0.045 nan 8.370 nan 0.000 0.460 49 K N 0.983 121.389 120.400 0.010 0.000 2.180 49 K HA 0.139 4.457 4.320 -0.003 0.000 0.251 49 K C 0.349 176.982 176.600 0.056 0.000 1.014 49 K CA -0.459 55.853 56.287 0.042 0.000 0.913 49 K CB 0.095 32.636 32.500 0.069 0.000 1.008 49 K HN 0.018 nan 8.250 nan 0.000 0.490 50 N N 2.081 120.827 118.700 0.077 0.000 3.050 50 N HA 0.109 4.847 4.740 -0.003 0.000 0.289 50 N C -0.592 175.014 175.510 0.159 0.000 1.209 50 N CA 0.127 53.242 53.050 0.108 0.000 1.154 50 N CB -0.282 38.259 38.487 0.089 0.000 1.444 50 N HN 0.236 nan 8.380 nan 0.000 0.529 51 L N 0.638 121.989 121.223 0.213 0.000 2.322 51 L HA 0.467 4.805 4.340 -0.003 0.000 0.281 51 L C 0.059 177.180 176.870 0.419 0.000 1.014 51 L CA -1.026 53.997 54.840 0.305 0.000 0.815 51 L CB 2.045 44.313 42.059 0.347 0.000 1.247 51 L HN -0.137 nan 8.230 nan 0.000 0.421 52 V N 3.563 123.665 119.914 0.312 0.000 2.348 52 V HA 0.167 4.285 4.120 -0.003 0.000 0.270 52 V C -0.149 176.067 176.094 0.203 0.000 1.037 52 V CA -0.362 62.088 62.300 0.250 0.000 0.872 52 V CB 1.034 32.945 31.823 0.147 0.000 1.002 52 V HN 0.432 nan 8.190 nan 0.000 0.464 53 F N 5.946 125.813 119.950 -0.138 0.000 2.467 53 F HA 0.496 5.021 4.527 -0.003 0.000 0.362 53 F C 0.709 176.436 175.800 -0.122 0.000 1.090 53 F CA 0.013 57.815 58.000 -0.330 0.000 1.202 53 F CB 0.765 39.103 39.000 -1.103 0.000 1.113 53 F HN 0.583 nan 8.300 nan 0.000 0.541 54 T N 2.870 117.023 114.554 -0.668 0.000 2.861 54 T HA 0.359 4.707 4.350 -0.003 0.000 0.287 54 T C 0.131 174.423 174.700 -0.680 0.000 1.003 54 T CA -0.731 61.115 62.100 -0.423 0.000 0.977 54 T CB 1.914 70.811 68.868 0.050 0.000 0.996 54 T HN 0.814 nan 8.240 nan 0.000 0.448 55 K N 0.826 121.003 120.400 -0.372 0.000 2.365 55 K HA 0.225 4.543 4.320 -0.003 0.000 0.195 55 K C 0.835 177.503 176.600 0.114 0.000 1.079 55 K CA -0.062 56.109 56.287 -0.193 0.000 0.979 55 K CB 0.293 32.771 32.500 -0.037 0.000 0.929 55 K HN 0.694 nan 8.250 nan 0.000 0.523 56 T N -1.761 112.869 114.554 0.126 0.000 2.942 56 T HA 0.307 4.655 4.350 -0.003 0.000 0.289 56 T C 0.669 175.335 174.700 -0.056 0.000 1.044 56 T CA -0.986 61.188 62.100 0.124 0.000 1.023 56 T CB 1.605 70.498 68.868 0.043 0.000 1.123 56 T HN -0.020 nan 8.240 nan 0.000 0.512 57 L N 0.759 121.825 121.223 -0.262 0.000 2.141 57 L HA 0.178 4.516 4.340 -0.003 0.000 0.209 57 L C 2.619 179.404 176.870 -0.141 0.000 1.094 57 L CA 1.681 56.244 54.840 -0.462 0.000 0.763 57 L CB -0.971 40.849 42.059 -0.398 0.000 0.908 57 L HN 0.917 nan 8.230 nan 0.000 0.437 58 E N -0.891 119.261 120.200 -0.080 0.000 2.106 58 E HA -0.232 4.117 4.350 -0.003 0.000 0.192 58 E C 1.982 178.564 176.600 -0.029 0.000 0.984 58 E CA 0.889 57.263 56.400 -0.043 0.000 0.806 58 E CB 0.127 29.808 29.700 -0.031 0.000 0.750 58 E HN 0.520 nan 8.360 nan 0.000 0.458 59 E N -0.206 119.987 120.200 -0.012 0.000 2.077 59 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 59 E C 1.886 178.490 176.600 0.008 0.000 0.989 59 E CA 0.717 57.118 56.400 0.001 0.000 0.800 59 E CB -0.108 29.600 29.700 0.014 0.000 0.746 59 E HN 0.176 nan 8.360 nan 0.000 0.452 60 F N 0.943 120.812 119.950 -0.136 0.000 2.046 60 F HA -0.240 4.285 4.527 -0.003 0.000 0.297 60 F C 2.110 177.838 175.800 -0.119 0.000 1.123 60 F CA 1.416 59.334 58.000 -0.138 0.000 1.199 60 F CB -0.556 38.296 39.000 -0.246 0.000 0.972 60 F HN -0.169 nan 8.300 nan 0.000 0.474 61 V N 0.626 120.433 119.914 -0.178 0.000 2.295 61 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 61 V C 2.761 178.730 176.094 -0.209 0.000 1.049 61 V CA 2.011 64.165 62.300 -0.242 0.000 1.024 61 V CB -1.704 30.068 31.823 -0.085 0.000 0.648 61 V HN 0.588 nan 8.190 nan 0.000 0.447 62 G N -0.134 108.588 108.800 -0.129 0.000 2.448 62 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.219 62 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.219 62 G C 1.692 176.530 174.900 -0.104 0.000 1.127 62 G CA 1.241 46.285 45.100 -0.094 0.000 0.766 62 G HN 0.671 nan 8.290 nan 0.000 0.552 63 S N -0.689 114.926 115.700 -0.142 0.000 2.603 63 S HA 0.363 4.831 4.470 -0.003 0.000 0.220 63 S C 0.663 175.172 174.600 -0.151 0.000 0.967 63 S CA -0.370 57.757 58.200 -0.122 0.000 0.920 63 S CB -0.155 62.981 63.200 -0.107 0.000 0.773 63 S HN 0.155 nan 8.310 nan 0.000 0.529 64 L N 1.663 122.764 121.223 -0.203 0.000 2.331 64 L HA 0.495 4.833 4.340 -0.003 0.000 0.275 64 L C 0.061 176.857 176.870 -0.123 0.000 1.022 64 L CA -0.820 53.902 54.840 -0.197 0.000 0.812 64 L CB 1.530 43.398 42.059 -0.319 0.000 1.257 64 L HN 0.159 nan 8.230 nan 0.000 0.435 65 E N 2.593 122.741 120.200 -0.087 0.000 2.360 65 E HA 0.124 4.472 4.350 -0.003 0.000 0.269 65 E C -0.736 175.824 176.600 -0.067 0.000 1.022 65 E CA -0.267 56.099 56.400 -0.058 0.000 0.887 65 E CB 0.886 30.569 29.700 -0.029 0.000 0.990 65 E HN 0.323 nan 8.360 nan 0.000 0.426 66 K N 3.723 124.090 120.400 -0.055 0.000 2.218 66 K HA 0.207 4.525 4.320 -0.003 0.000 0.276 66 K C -1.969 174.603 176.600 -0.045 0.000 1.022 66 K CA -1.565 54.690 56.287 -0.053 0.000 0.946 66 K CB 0.328 32.802 32.500 -0.044 0.000 1.000 66 K HN 0.385 nan 8.250 nan 0.000 0.468 67 P HA 0.101 nan 4.420 nan 0.000 0.271 67 P C -0.704 176.553 177.300 -0.073 0.000 1.220 67 P CA -0.060 63.006 63.100 -0.056 0.000 0.768 67 P CB 0.584 32.252 31.700 -0.052 0.000 0.848 68 R N 2.710 123.159 120.500 -0.086 0.000 2.537 68 R HA 0.227 4.565 4.340 -0.003 0.000 0.280 68 R C 0.283 176.500 176.300 -0.138 0.000 1.058 68 R CA -0.080 55.945 56.100 -0.124 0.000 1.057 68 R CB 0.397 30.610 30.300 -0.146 0.000 0.973 68 R HN 0.420 nan 8.270 nan 0.000 0.438 69 R N 2.881 123.266 120.500 -0.191 0.000 2.320 69 R HA 0.373 4.712 4.340 -0.003 0.000 0.319 69 R C -0.725 175.250 176.300 -0.540 0.000 0.969 69 R CA -0.158 55.781 56.100 -0.268 0.000 0.857 69 R CB 0.996 31.219 30.300 -0.129 0.000 1.160 69 R HN 0.473 nan 8.270 nan 0.000 0.491 70 I N 3.226 123.570 120.570 -0.377 0.000 2.418 70 I HA 0.352 4.520 4.170 -0.003 0.000 0.287 70 I C -0.507 175.483 176.117 -0.213 0.000 1.008 70 I CA -0.658 60.480 61.300 -0.270 0.000 1.104 70 I CB 1.902 39.909 38.000 0.012 0.000 1.264 70 I HN 0.426 nan 8.210 nan 0.000 0.438 71 M N 7.380 126.834 119.600 -0.243 0.000 2.180 71 M HA 0.513 4.991 4.480 -0.003 0.000 0.350 71 M C -1.350 174.983 176.300 0.055 0.000 1.125 71 M CA -0.326 54.970 55.300 -0.006 0.000 1.031 71 M CB 0.936 33.648 32.600 0.186 0.000 1.623 71 M HN 0.429 nan 8.290 nan 0.000 0.451 72 L N 6.451 127.718 121.223 0.073 0.000 2.264 72 L HA 0.436 4.774 4.340 -0.003 0.000 0.289 72 L C -0.470 176.451 176.870 0.084 0.000 1.044 72 L CA -0.348 54.538 54.840 0.076 0.000 0.807 72 L CB 0.958 43.081 42.059 0.106 0.000 1.192 72 L HN 0.718 nan 8.230 nan 0.000 0.425 73 M N 5.557 125.197 119.600 0.067 0.000 2.693 73 M HA 0.288 4.766 4.480 -0.003 0.000 0.224 73 M C -0.486 175.843 176.300 0.049 0.000 1.149 73 M CA -0.235 55.104 55.300 0.065 0.000 0.622 73 M CB 0.854 33.494 32.600 0.066 0.000 1.443 73 M HN 0.412 nan 8.290 nan 0.000 0.431 74 V N -1.515 118.431 119.914 0.053 0.000 3.181 74 V HA 0.579 4.697 4.120 -0.003 0.000 0.314 74 V C 0.140 176.263 176.094 0.048 0.000 1.173 74 V CA -1.059 61.266 62.300 0.042 0.000 1.052 74 V CB 1.710 33.556 31.823 0.037 0.000 1.123 74 V HN 0.625 nan 8.190 nan 0.000 0.454 75 Q N 0.925 120.749 119.800 0.040 0.000 2.286 75 Q HA 0.401 4.739 4.340 -0.003 0.000 0.290 75 Q C 0.321 176.356 176.000 0.058 0.000 1.049 75 Q CA 0.251 56.081 55.803 0.045 0.000 0.923 75 Q CB 0.925 29.684 28.738 0.035 0.000 1.183 75 Q HN 1.206 nan 8.270 nan 0.000 0.383 76 A N 3.346 126.211 122.820 0.074 0.000 2.406 76 A HA 0.547 4.866 4.320 -0.003 0.000 0.243 76 A C 0.847 178.482 177.584 0.085 0.000 1.082 76 A CA 0.591 52.682 52.037 0.091 0.000 0.786 76 A CB -0.115 18.974 19.000 0.147 0.000 1.029 76 A HN 1.216 nan 8.150 nan 0.000 0.495 77 G N -0.061 108.779 108.800 0.067 0.000 2.545 77 G HA2 0.161 4.119 3.960 -0.003 0.000 0.240 77 G HA3 0.161 4.119 3.960 -0.003 0.000 0.240 77 G C 1.240 176.157 174.900 0.028 0.000 1.172 77 G CA 1.147 46.276 45.100 0.049 0.000 0.949 77 G HN 2.013 nan 8.290 nan 0.000 0.574 78 A N -0.060 122.776 122.820 0.026 0.000 1.969 78 A HA 0.422 4.740 4.320 -0.003 0.000 0.218 78 A C 2.905 180.499 177.584 0.017 0.000 1.169 78 A CA 3.275 55.321 52.037 0.015 0.000 0.635 78 A CB -0.926 18.082 19.000 0.013 0.000 0.810 78 A HN 2.274 nan 8.150 nan 0.000 0.445 79 A N -0.926 121.909 122.820 0.025 0.000 1.969 79 A HA -0.050 4.269 4.320 -0.003 0.000 0.218 79 A C 2.264 179.866 177.584 0.031 0.000 1.169 79 A CA 2.162 54.214 52.037 0.026 0.000 0.635 79 A CB -1.019 17.998 19.000 0.028 0.000 0.810 79 A HN 0.415 nan 8.150 nan 0.000 0.445 80 T N 0.058 114.635 114.554 0.040 0.000 2.812 80 T HA -0.101 4.247 4.350 -0.003 0.000 0.264 80 T C 1.510 176.232 174.700 0.036 0.000 1.042 80 T CA 1.290 63.423 62.100 0.055 0.000 1.140 80 T CB -0.343 68.572 68.868 0.078 0.000 0.870 80 T HN 0.451 nan 8.240 nan 0.000 0.445 81 D N 1.418 121.824 120.400 0.011 0.000 2.149 81 D HA -0.051 4.587 4.640 -0.003 0.000 0.198 81 D C 2.365 178.659 176.300 -0.011 0.000 0.990 81 D CA 1.222 55.213 54.000 -0.016 0.000 0.839 81 D CB -0.217 40.567 40.800 -0.027 0.000 0.948 81 D HN 0.394 nan 8.370 nan 0.000 0.460 82 A N 0.520 123.340 122.820 0.001 0.000 1.933 82 A HA -0.142 4.177 4.320 -0.003 0.000 0.218 82 A C 2.387 179.974 177.584 0.005 0.000 1.175 82 A CA 1.895 53.933 52.037 0.002 0.000 0.628 82 A CB -0.737 18.267 19.000 0.008 0.000 0.814 82 A HN 0.186 nan 8.150 nan 0.000 0.444 83 T N 0.224 114.787 114.554 0.016 0.000 2.777 83 T HA -0.050 4.299 4.350 -0.003 0.000 0.266 83 T C 1.800 176.505 174.700 0.010 0.000 1.040 83 T CA 1.406 63.516 62.100 0.017 0.000 1.141 83 T CB -0.375 68.511 68.868 0.031 0.000 0.868 83 T HN 0.407 nan 8.240 nan 0.000 0.444 84 I N 0.962 121.541 120.570 0.016 0.000 2.208 84 I HA -0.188 3.981 4.170 -0.003 0.000 0.245 84 I C 2.648 178.756 176.117 -0.015 0.000 1.097 84 I CA 1.327 62.631 61.300 0.007 0.000 1.363 84 I CB -0.269 37.715 38.000 -0.026 0.000 1.051 84 I HN 0.168 nan 8.210 nan 0.000 0.413 85 K N 0.633 121.020 120.400 -0.022 0.000 2.097 85 K HA -0.150 4.168 4.320 -0.003 0.000 0.206 85 K C 2.186 178.774 176.600 -0.021 0.000 1.049 85 K CA 1.672 57.944 56.287 -0.025 0.000 0.933 85 K CB 0.052 32.538 32.500 -0.023 0.000 0.717 85 K HN 0.194 nan 8.250 nan 0.000 0.442 86 S N 1.063 116.752 115.700 -0.019 0.000 2.406 86 S HA -0.039 4.429 4.470 -0.003 0.000 0.228 86 S C 1.811 176.388 174.600 -0.039 0.000 1.020 86 S CA 0.829 59.012 58.200 -0.027 0.000 0.965 86 S CB -0.051 63.133 63.200 -0.027 0.000 0.798 86 S HN 0.248 nan 8.310 nan 0.000 0.488 87 L N 0.512 121.716 121.223 -0.030 0.000 2.162 87 L HA 0.043 4.381 4.340 -0.003 0.000 0.205 87 L C 2.251 179.114 176.870 -0.012 0.000 1.086 87 L CA 0.321 55.149 54.840 -0.020 0.000 0.778 87 L CB -0.441 41.623 42.059 0.007 0.000 0.928 87 L HN 0.242 nan 8.230 nan 0.000 0.446 88 L N 1.236 122.452 121.223 -0.012 0.000 2.010 88 L HA -0.191 4.147 4.340 -0.003 0.000 0.219 88 L C -0.463 176.397 176.870 -0.016 0.000 1.077 88 L CA 2.385 57.217 54.840 -0.013 0.000 0.773 88 L CB -1.563 40.483 42.059 -0.022 0.000 0.892 88 L HN 0.135 nan 8.230 nan 0.000 0.436 89 P HA -0.094 nan 4.420 nan 0.000 0.226 89 P C 1.653 178.941 177.300 -0.021 0.000 1.153 89 P CA 1.215 64.303 63.100 -0.019 0.000 0.777 89 P CB -0.023 31.665 31.700 -0.020 0.000 0.794 90 L N -2.361 118.848 121.223 -0.023 0.000 2.567 90 L HA 0.133 4.472 4.340 -0.003 0.000 0.225 90 L C 1.031 177.884 176.870 -0.029 0.000 1.119 90 L CA -0.020 54.803 54.840 -0.027 0.000 0.871 90 L CB -0.318 41.722 42.059 -0.032 0.000 1.036 90 L HN -0.057 nan 8.230 nan 0.000 0.459 91 L N -0.617 120.593 121.223 -0.023 0.000 2.416 91 L HA 0.377 4.716 4.340 -0.003 0.000 0.262 91 L C -0.537 176.319 176.870 -0.024 0.000 1.093 91 L CA -0.708 54.118 54.840 -0.024 0.000 0.801 91 L CB 0.829 42.880 42.059 -0.013 0.000 1.191 91 L HN -0.038 nan 8.230 nan 0.000 0.459 92 D N 0.439 120.823 120.400 -0.026 0.000 2.299 92 D HA 0.437 5.075 4.640 -0.003 0.000 0.243 92 D C -0.061 176.229 176.300 -0.018 0.000 0.982 92 D CA -0.540 53.446 54.000 -0.023 0.000 0.924 92 D CB 2.200 42.984 40.800 -0.027 0.000 1.238 92 D HN 0.228 nan 8.370 nan 0.000 0.484 93 I N 0.756 121.318 120.570 -0.014 0.000 2.845 93 I HA 0.068 4.236 4.170 -0.003 0.000 0.296 93 I C 1.711 177.821 176.117 -0.012 0.000 1.216 93 I CA 1.289 62.584 61.300 -0.009 0.000 1.438 93 I CB 0.076 38.071 38.000 -0.008 0.000 1.342 93 I HN 0.808 nan 8.210 nan 0.000 0.577 94 G N 3.612 112.408 108.800 -0.008 0.000 2.258 94 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.233 94 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.233 94 G C 0.120 175.009 174.900 -0.018 0.000 1.006 94 G CA -0.245 44.848 45.100 -0.013 0.000 0.620 94 G HN 0.586 nan 8.290 nan 0.000 0.511 95 D N 0.394 120.783 120.400 -0.018 0.000 2.378 95 D HA 0.484 5.122 4.640 -0.003 0.000 0.238 95 D C 0.755 177.049 176.300 -0.009 0.000 1.180 95 D CA 0.478 54.462 54.000 -0.026 0.000 0.895 95 D CB 0.698 41.481 40.800 -0.029 0.000 1.192 95 D HN 0.377 nan 8.370 nan 0.000 0.438 96 I N 1.628 122.182 120.570 -0.026 0.000 2.439 96 I HA 0.201 4.369 4.170 -0.003 0.000 0.283 96 I C -0.372 175.737 176.117 -0.013 0.000 1.023 96 I CA -0.511 60.779 61.300 -0.016 0.000 1.100 96 I CB 1.161 39.128 38.000 -0.054 0.000 1.238 96 I HN -0.007 nan 8.210 nan 0.000 0.445 97 L N 6.984 128.243 121.223 0.061 0.000 2.312 97 L HA 0.579 4.917 4.340 -0.003 0.000 0.281 97 L C -0.529 176.322 176.870 -0.032 0.000 1.070 97 L CA -0.603 54.288 54.840 0.086 0.000 0.805 97 L CB 1.533 43.752 42.059 0.266 0.000 1.174 97 L HN 0.488 nan 8.230 nan 0.000 0.434 98 I N 2.012 122.545 120.570 -0.061 0.000 2.418 98 I HA 0.198 4.366 4.170 -0.003 0.000 0.287 98 I C -0.716 175.346 176.117 -0.091 0.000 1.008 98 I CA -0.428 60.797 61.300 -0.123 0.000 1.104 98 I CB 1.998 40.050 38.000 0.086 0.000 1.264 98 I HN 0.442 nan 8.210 nan 0.000 0.438 99 D N 4.815 125.074 120.400 -0.236 0.000 2.396 99 D HA 0.315 4.953 4.640 -0.003 0.000 0.225 99 D C 0.979 177.344 176.300 0.109 0.000 1.121 99 D CA -0.316 53.698 54.000 0.024 0.000 0.853 99 D CB 1.527 42.446 40.800 0.198 0.000 1.043 99 D HN 0.674 nan 8.370 nan 0.000 0.500 100 G N 2.637 111.507 108.800 0.117 0.000 3.042 100 G HA2 0.227 4.185 3.960 -0.003 0.000 0.212 100 G HA3 0.227 4.185 3.960 -0.003 0.000 0.212 100 G C 0.815 175.807 174.900 0.153 0.000 1.166 100 G CA -0.069 45.097 45.100 0.110 0.000 0.767 100 G HN 0.553 nan 8.290 nan 0.000 0.546 101 G N -0.151 108.753 108.800 0.174 0.000 2.606 101 G HA2 0.212 4.170 3.960 -0.003 0.000 0.252 101 G HA3 0.212 4.170 3.960 -0.003 0.000 0.252 101 G C 0.049 175.019 174.900 0.118 0.000 1.206 101 G CA -0.769 44.406 45.100 0.125 0.000 0.861 101 G HN 0.330 nan 8.290 nan 0.000 0.561 102 N N 0.581 119.338 118.700 0.096 0.000 3.127 102 N HA 0.074 4.813 4.740 -0.003 0.000 0.317 102 N C -0.062 175.536 175.510 0.146 0.000 1.242 102 N CA -0.051 53.071 53.050 0.121 0.000 1.203 102 N CB 0.160 38.720 38.487 0.122 0.000 1.462 102 N HN 0.241 nan 8.380 nan 0.000 0.546 103 T N 0.141 114.591 114.554 -0.174 0.000 2.897 103 T HA -0.007 4.341 4.350 -0.003 0.000 0.294 103 T C 0.121 174.671 174.700 -0.251 0.000 1.004 103 T CA -0.312 61.639 62.100 -0.248 0.000 1.106 103 T CB 0.665 69.255 68.868 -0.462 0.000 0.949 103 T HN 0.357 nan 8.240 nan 0.000 0.520 104 H N 3.268 121.948 119.070 -0.650 0.000 3.046 104 H HA 0.014 4.568 4.556 -0.003 0.000 0.303 104 H C 1.196 176.217 175.328 -0.511 0.000 1.002 104 H CA -0.539 54.882 56.048 -1.045 0.000 1.460 104 H CB 0.263 29.009 29.762 -1.693 0.000 1.493 104 H HN 0.764 nan 8.280 nan 0.000 0.559 105 F N 5.337 125.106 119.950 -0.302 0.000 2.154 105 F HA -0.056 4.469 4.527 -0.003 0.000 0.301 105 F C -1.363 174.308 175.800 -0.214 0.000 1.087 105 F CA -0.051 57.858 58.000 -0.153 0.000 1.274 105 F CB -1.680 37.330 39.000 0.017 0.000 1.009 105 F HN 0.459 nan 8.300 nan 0.000 0.485 106 P HA -0.098 nan 4.420 nan 0.000 0.220 106 P C 0.939 178.001 177.300 -0.397 0.000 1.148 106 P CA 1.656 64.276 63.100 -0.801 0.000 0.803 106 P CB -0.061 31.062 31.700 -0.963 0.000 0.782 107 D N -1.298 118.878 120.400 -0.374 0.000 2.117 107 D HA -0.093 4.545 4.640 -0.003 0.000 0.198 107 D C 1.799 178.055 176.300 -0.074 0.000 0.982 107 D CA 1.378 55.260 54.000 -0.197 0.000 0.828 107 D CB -0.920 39.775 40.800 -0.176 0.000 0.967 107 D HN 0.131 nan 8.370 nan 0.000 0.464 108 T N 0.869 115.438 114.554 0.026 0.000 2.788 108 T HA -0.095 4.253 4.350 -0.003 0.000 0.268 108 T C 2.133 176.938 174.700 0.175 0.000 1.044 108 T CA 0.888 63.142 62.100 0.256 0.000 1.139 108 T CB -0.095 69.035 68.868 0.437 0.000 0.867 108 T HN 0.153 nan 8.240 nan 0.000 0.454 109 M N 0.370 120.024 119.600 0.090 0.000 2.132 109 M HA -0.034 4.445 4.480 -0.003 0.000 0.263 109 M C 2.586 178.901 176.300 0.026 0.000 1.065 109 M CA 1.379 56.735 55.300 0.093 0.000 1.122 109 M CB -0.333 32.320 32.600 0.088 0.000 1.365 109 M HN 0.075 nan 8.290 nan 0.000 0.411 110 R N 0.394 120.869 120.500 -0.041 0.000 2.066 110 R HA -0.135 4.203 4.340 -0.003 0.000 0.232 110 R C 2.219 178.453 176.300 -0.109 0.000 1.131 110 R CA 1.626 57.684 56.100 -0.070 0.000 0.955 110 R CB -0.031 30.211 30.300 -0.097 0.000 0.851 110 R HN 0.151 nan 8.270 nan 0.000 0.432 111 R N 0.391 120.788 120.500 -0.172 0.000 2.081 111 R HA -0.117 4.221 4.340 -0.003 0.000 0.235 111 R C 2.066 178.127 176.300 -0.397 0.000 1.131 111 R CA 2.030 57.891 56.100 -0.399 0.000 0.960 111 R CB -0.500 29.365 30.300 -0.725 0.000 0.856 111 R HN 0.320 nan 8.270 nan 0.000 0.436 112 N N -0.215 118.407 118.700 -0.130 0.000 2.069 112 N HA -0.189 4.549 4.740 -0.003 0.000 0.191 112 N C 1.507 177.030 175.510 0.021 0.000 1.031 112 N CA 1.818 54.913 53.050 0.074 0.000 0.852 112 N CB -0.171 38.445 38.487 0.216 0.000 1.018 112 N HN 0.288 nan 8.380 nan 0.000 0.423 113 A N 0.710 123.533 122.820 0.005 0.000 1.877 113 A HA -0.204 4.115 4.320 -0.003 0.000 0.216 113 A C 1.990 179.560 177.584 -0.023 0.000 1.186 113 A CA 1.920 53.960 52.037 0.004 0.000 0.620 113 A CB -0.891 18.114 19.000 0.007 0.000 0.822 113 A HN 0.737 nan 8.150 nan 0.000 0.443 114 E N -0.054 120.109 120.200 -0.060 0.000 2.152 114 E HA -0.073 4.275 4.350 -0.003 0.000 0.192 114 E C 1.833 178.393 176.600 -0.068 0.000 0.983 114 E CA 1.016 57.377 56.400 -0.066 0.000 0.818 114 E CB -0.440 29.209 29.700 -0.086 0.000 0.758 114 E HN 0.563 nan 8.360 nan 0.000 0.467 115 L N 0.799 121.965 121.223 -0.095 0.000 2.156 115 L HA -0.025 4.314 4.340 -0.003 0.000 0.208 115 L C 2.655 179.519 176.870 -0.009 0.000 1.095 115 L CA 0.747 55.547 54.840 -0.066 0.000 0.770 115 L CB -0.388 41.612 42.059 -0.098 0.000 0.914 115 L HN 0.263 nan 8.230 nan 0.000 0.439 116 A N -0.081 122.742 122.820 0.006 0.000 1.972 116 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 116 A C 1.774 179.363 177.584 0.008 0.000 1.169 116 A CA 1.934 53.984 52.037 0.022 0.000 0.635 116 A CB -0.502 18.518 19.000 0.035 0.000 0.810 116 A HN 0.336 nan 8.150 nan 0.000 0.446 117 D N -0.603 119.795 120.400 -0.003 0.000 2.218 117 D HA -0.037 4.601 4.640 -0.003 0.000 0.204 117 D C 1.691 177.986 176.300 -0.008 0.000 0.976 117 D CA 1.366 55.362 54.000 -0.006 0.000 0.853 117 D CB 0.057 40.849 40.800 -0.013 0.000 0.939 117 D HN 0.368 nan 8.370 nan 0.000 0.481 118 S N -1.341 114.353 115.700 -0.010 0.000 2.556 118 S HA 0.288 4.756 4.470 -0.003 0.000 0.216 118 S C 1.360 175.958 174.600 -0.003 0.000 0.970 118 S CA 0.406 58.600 58.200 -0.010 0.000 0.912 118 S CB 0.878 64.068 63.200 -0.016 0.000 0.790 118 S HN 0.397 nan 8.310 nan 0.000 0.504 119 G N 1.867 110.670 108.800 0.004 0.000 2.147 119 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.244 119 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.244 119 G C -0.140 174.768 174.900 0.013 0.000 1.005 119 G CA -0.244 44.860 45.100 0.008 0.000 0.713 119 G HN 0.411 nan 8.290 nan 0.000 0.515 120 I N 0.726 121.310 120.570 0.023 0.000 2.412 120 I HA 0.343 4.511 4.170 -0.003 0.000 0.296 120 I C 0.088 176.250 176.117 0.075 0.000 0.987 120 I CA -1.380 59.943 61.300 0.040 0.000 1.180 120 I CB 1.255 39.278 38.000 0.039 0.000 1.340 120 I HN 0.004 nan 8.210 nan 0.000 0.455 121 N N 4.996 123.744 118.700 0.081 0.000 2.529 121 N HA 0.320 5.059 4.740 -0.003 0.000 0.278 121 N C -1.136 174.496 175.510 0.203 0.000 1.146 121 N CA -0.053 53.064 53.050 0.111 0.000 0.980 121 N CB 1.812 40.334 38.487 0.058 0.000 1.124 121 N HN 0.377 nan 8.380 nan 0.000 0.458 122 F N 2.134 122.103 119.950 0.032 0.000 2.539 122 F HA 0.497 5.022 4.527 -0.003 0.000 0.328 122 F C -0.953 174.878 175.800 0.052 0.000 1.148 122 F CA -0.822 57.202 58.000 0.040 0.000 0.940 122 F CB 0.803 39.827 39.000 0.039 0.000 1.194 122 F HN 0.300 nan 8.300 nan 0.000 0.438 123 I N 5.625 125.914 120.570 -0.469 0.000 2.405 123 I HA 0.346 4.514 4.170 -0.003 0.000 0.280 123 I C 0.471 176.243 176.117 -0.576 0.000 1.027 123 I CA -0.708 60.395 61.300 -0.330 0.000 1.161 123 I CB 1.436 39.394 38.000 -0.070 0.000 1.300 123 I HN 0.778 nan 8.210 nan 0.000 0.463 124 G N 4.463 112.936 108.800 -0.544 0.000 2.365 124 G HA2 0.444 4.402 3.960 -0.003 0.000 0.293 124 G HA3 0.444 4.402 3.960 -0.003 0.000 0.293 124 G C -0.219 174.210 174.900 -0.785 0.000 1.128 124 G CA -0.002 44.726 45.100 -0.620 0.000 0.971 124 G HN 0.472 nan 8.290 nan 0.000 0.422 125 T N 1.585 115.747 114.554 -0.653 0.000 2.824 125 T HA 0.594 4.942 4.350 -0.003 0.000 0.282 125 T C 0.634 175.167 174.700 -0.277 0.000 0.993 125 T CA -0.269 61.602 62.100 -0.382 0.000 0.967 125 T CB 1.941 70.721 68.868 -0.146 0.000 0.960 125 T HN 0.628 nan 8.240 nan 0.000 0.441 126 G N 1.298 109.988 108.800 -0.184 0.000 2.403 126 G HA2 0.519 4.477 3.960 -0.003 0.000 0.259 126 G HA3 0.519 4.477 3.960 -0.003 0.000 0.259 126 G C -0.728 174.122 174.900 -0.083 0.000 1.244 126 G CA -0.351 44.737 45.100 -0.018 0.000 0.849 126 G HN 0.659 nan 8.290 nan 0.000 0.532 127 V N 1.391 121.270 119.914 -0.058 0.000 2.443 127 V HA 0.559 4.677 4.120 -0.003 0.000 0.293 127 V C 0.071 176.101 176.094 -0.108 0.000 1.021 127 V CA -0.733 61.506 62.300 -0.103 0.000 0.848 127 V CB 1.329 33.104 31.823 -0.081 0.000 0.998 127 V HN 0.785 nan 8.190 nan 0.000 0.424 128 S N 2.848 118.449 115.700 -0.165 0.000 2.532 128 S HA 0.833 5.302 4.470 -0.003 0.000 0.301 128 S C 0.623 175.128 174.600 -0.158 0.000 1.083 128 S CA 0.514 58.585 58.200 -0.215 0.000 1.025 128 S CB 1.697 64.583 63.200 -0.523 0.000 1.056 128 S HN 1.616 nan 8.310 nan 0.000 0.494 129 G N 1.563 110.288 108.800 -0.125 0.000 2.370 129 G HA2 0.330 4.288 3.960 -0.003 0.000 0.174 129 G HA3 0.330 4.288 3.960 -0.003 0.000 0.174 129 G C 1.020 175.859 174.900 -0.101 0.000 1.002 129 G CA 0.287 45.293 45.100 -0.156 0.000 0.730 129 G HN 1.917 nan 8.290 nan 0.000 0.497 130 G N 0.130 108.908 108.800 -0.037 0.000 2.698 130 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.233 130 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.233 130 G C 0.606 175.505 174.900 -0.001 0.000 1.352 130 G CA 0.617 45.719 45.100 0.004 0.000 0.879 130 G HN 0.705 nan 8.290 nan 0.000 0.567 131 E N -0.098 120.112 120.200 0.016 0.000 2.150 131 E HA -0.102 4.247 4.350 -0.003 0.000 0.193 131 E C 2.387 178.995 176.600 0.014 0.000 0.985 131 E CA 1.211 57.621 56.400 0.016 0.000 0.814 131 E CB 0.013 29.727 29.700 0.024 0.000 0.752 131 E HN 0.491 nan 8.360 nan 0.000 0.466 132 K N 0.561 120.973 120.400 0.020 0.000 2.062 132 K HA -0.075 4.244 4.320 -0.003 0.000 0.205 132 K C 2.234 178.830 176.600 -0.006 0.000 1.051 132 K CA 1.042 57.341 56.287 0.019 0.000 0.941 132 K CB -0.128 32.399 32.500 0.045 0.000 0.719 132 K HN 0.128 nan 8.250 nan 0.000 0.440 133 G N 0.648 109.428 108.800 -0.034 0.000 2.418 133 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 133 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 133 G C 1.542 176.412 174.900 -0.050 0.000 1.158 133 G CA 0.946 46.007 45.100 -0.064 0.000 0.771 133 G HN 0.403 nan 8.290 nan 0.000 0.545 134 A N 0.144 122.941 122.820 -0.038 0.000 1.978 134 A HA 0.065 4.384 4.320 -0.003 0.000 0.220 134 A C 2.327 179.897 177.584 -0.024 0.000 1.170 134 A CA 1.694 53.711 52.037 -0.034 0.000 0.636 134 A CB -0.298 18.692 19.000 -0.017 0.000 0.810 134 A HN 0.456 nan 8.150 nan 0.000 0.448 135 L N -1.104 120.110 121.223 -0.014 0.000 2.102 135 L HA 0.117 4.455 4.340 -0.003 0.000 0.202 135 L C 2.022 178.887 176.870 -0.008 0.000 1.076 135 L CA 1.626 56.461 54.840 -0.008 0.000 0.761 135 L CB -0.186 41.875 42.059 0.003 0.000 0.921 135 L HN 0.344 nan 8.230 nan 0.000 0.444 136 L N -1.253 119.965 121.223 -0.009 0.000 2.470 136 L HA 0.444 4.782 4.340 -0.003 0.000 0.219 136 L C 0.441 177.304 176.870 -0.012 0.000 1.071 136 L CA 0.350 55.188 54.840 -0.005 0.000 0.850 136 L CB 0.095 42.156 42.059 0.003 0.000 1.040 136 L HN 0.348 nan 8.230 nan 0.000 0.475 137 G N 1.185 109.969 108.800 -0.027 0.000 2.110 137 G HA2 0.145 4.104 3.960 -0.003 0.000 0.218 137 G HA3 0.145 4.104 3.960 -0.003 0.000 0.218 137 G C -3.189 171.678 174.900 -0.055 0.000 2.460 137 G CA -0.600 44.479 45.100 -0.034 0.000 0.838 137 G HN -0.305 nan 8.290 nan 0.000 0.534 138 P HA 0.470 nan 4.420 nan 0.000 0.276 138 P C 0.171 177.422 177.300 -0.082 0.000 1.261 138 P CA -0.273 62.771 63.100 -0.094 0.000 0.800 138 P CB 1.787 33.417 31.700 -0.117 0.000 1.066 139 S N 0.642 116.293 115.700 -0.083 0.000 2.499 139 S HA 0.544 5.013 4.470 -0.003 0.000 0.279 139 S C -0.257 174.290 174.600 -0.089 0.000 1.219 139 S CA -0.574 57.601 58.200 -0.041 0.000 1.062 139 S CB -0.609 62.610 63.200 0.031 0.000 0.978 139 S HN 0.262 nan 8.310 nan 0.000 0.489 140 M N 4.620 124.164 119.600 -0.092 0.000 2.393 140 M HA 0.440 4.918 4.480 -0.003 0.000 0.316 140 M C -1.056 175.177 176.300 -0.112 0.000 1.087 140 M CA -0.282 54.920 55.300 -0.163 0.000 0.937 140 M CB 2.165 34.568 32.600 -0.327 0.000 1.668 140 M HN 0.526 nan 8.290 nan 0.000 0.438 141 M N 4.506 124.027 119.600 -0.132 0.000 2.236 141 M HA 0.328 4.806 4.480 -0.003 0.000 0.228 141 M C -2.494 173.676 176.300 -0.216 0.000 0.906 141 M CA -1.475 53.736 55.300 -0.148 0.000 0.761 141 M CB 0.840 33.388 32.600 -0.086 0.000 1.439 141 M HN 0.131 nan 8.290 nan 0.000 0.394 142 P HA 0.448 nan 4.420 nan 0.000 0.285 142 P C -0.239 176.843 177.300 -0.362 0.000 1.259 142 P CA 0.026 63.035 63.100 -0.153 0.000 0.794 142 P CB 1.539 33.349 31.700 0.183 0.000 0.940 143 G N 0.520 109.113 108.800 -0.346 0.000 2.619 143 G HA2 0.764 4.722 3.960 -0.003 0.000 0.296 143 G HA3 0.764 4.722 3.960 -0.003 0.000 0.296 143 G C -0.580 174.211 174.900 -0.181 0.000 1.334 143 G CA -0.589 44.255 45.100 -0.428 0.000 0.934 143 G HN 0.782 nan 8.290 nan 0.000 0.476 144 G N -0.292 108.468 108.800 -0.068 0.000 2.278 144 G HA2 0.385 4.343 3.960 -0.003 0.000 0.265 144 G HA3 0.385 4.343 3.960 -0.003 0.000 0.265 144 G C -0.941 174.091 174.900 0.220 0.000 1.329 144 G CA -0.436 44.718 45.100 0.090 0.000 1.017 144 G HN 1.071 nan 8.290 nan 0.000 0.472 145 Q N 0.444 120.349 119.800 0.175 0.000 2.297 145 Q HA 0.312 4.650 4.340 -0.003 0.000 0.267 145 Q C 0.991 177.049 176.000 0.097 0.000 1.006 145 Q CA -0.145 55.740 55.803 0.137 0.000 0.896 145 Q CB 1.802 30.591 28.738 0.085 0.000 1.186 145 Q HN 0.603 nan 8.270 nan 0.000 0.392 146 K N 3.823 124.197 120.400 -0.043 0.000 2.032 146 K HA -0.232 4.086 4.320 -0.003 0.000 0.209 146 K C 1.194 177.701 176.600 -0.154 0.000 1.048 146 K CA 2.181 58.248 56.287 -0.368 0.000 0.927 146 K CB 0.033 32.265 32.500 -0.446 0.000 0.712 146 K HN 0.693 nan 8.250 nan 0.000 0.441 147 E N -0.022 120.127 120.200 -0.085 0.000 2.058 147 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 147 E C 1.995 178.558 176.600 -0.061 0.000 0.997 147 E CA 1.602 57.962 56.400 -0.067 0.000 0.801 147 E CB -0.552 29.123 29.700 -0.043 0.000 0.746 147 E HN 0.397 nan 8.360 nan 0.000 0.450 148 A N 0.412 123.217 122.820 -0.026 0.000 1.902 148 A HA -0.208 4.111 4.320 -0.003 0.000 0.217 148 A C 2.181 179.735 177.584 -0.050 0.000 1.181 148 A CA 1.566 53.586 52.037 -0.029 0.000 0.623 148 A CB -0.916 18.090 19.000 0.010 0.000 0.818 148 A HN 0.422 nan 8.150 nan 0.000 0.443 149 Y N 1.442 121.681 120.300 -0.103 0.000 2.128 149 Y HA -0.249 4.299 4.550 -0.004 0.000 0.284 149 Y C 1.738 177.545 175.900 -0.155 0.000 1.154 149 Y CA 2.079 60.115 58.100 -0.107 0.000 1.149 149 Y CB -0.335 38.122 38.460 -0.006 0.000 0.976 149 Y HN 0.352 nan 8.280 nan 0.000 0.505 150 D N 0.417 120.621 120.400 -0.326 0.000 2.228 150 D HA -0.201 4.437 4.640 -0.003 0.000 0.203 150 D C 2.132 178.226 176.300 -0.343 0.000 0.988 150 D CA 1.566 55.350 54.000 -0.360 0.000 0.864 150 D CB -0.337 40.357 40.800 -0.177 0.000 0.928 150 D HN 0.450 nan 8.370 nan 0.000 0.469 151 L N -0.112 120.942 121.223 -0.281 0.000 2.313 151 L HA -0.051 4.287 4.340 -0.003 0.000 0.214 151 L C 2.014 178.707 176.870 -0.296 0.000 1.119 151 L CA 0.318 55.020 54.840 -0.229 0.000 0.809 151 L CB 0.277 42.242 42.059 -0.157 0.000 0.933 151 L HN -0.066 nan 8.230 nan 0.000 0.449 152 V N -1.362 118.284 119.914 -0.447 0.000 3.431 152 V HA 0.130 4.248 4.120 -0.003 0.000 0.253 152 V C 2.472 178.128 176.094 -0.730 0.000 1.184 152 V CA 0.882 62.823 62.300 -0.598 0.000 1.104 152 V CB 0.187 31.568 31.823 -0.737 0.000 0.799 152 V HN 0.318 nan 8.190 nan 0.000 0.462 153 A N 1.341 123.706 122.820 -0.758 0.000 1.927 153 A HA -0.176 4.143 4.320 -0.003 0.000 0.220 153 A C 0.451 177.893 177.584 -0.237 0.000 1.185 153 A CA 2.393 54.079 52.037 -0.585 0.000 0.639 153 A CB -1.873 16.672 19.000 -0.758 0.000 0.820 153 A HN 0.516 nan 8.150 nan 0.000 0.451 154 P HA -0.179 nan 4.420 nan 0.000 0.215 154 P C 1.430 178.705 177.300 -0.041 0.000 1.157 154 P CA 1.220 64.268 63.100 -0.087 0.000 0.874 154 P CB -0.151 31.506 31.700 -0.072 0.000 0.790 155 I N -2.358 118.127 120.570 -0.141 0.000 2.202 155 I HA -0.219 3.949 4.170 -0.003 0.000 0.242 155 I C 2.360 178.507 176.117 0.049 0.000 1.091 155 I CA 1.424 62.629 61.300 -0.158 0.000 1.368 155 I CB -0.669 37.022 38.000 -0.515 0.000 1.058 155 I HN -0.096 nan 8.210 nan 0.000 0.410 156 F N 1.333 121.190 119.950 -0.155 0.000 2.126 156 F HA -0.261 4.265 4.527 -0.002 0.000 0.299 156 F C 2.568 178.346 175.800 -0.037 0.000 1.096 156 F CA 1.066 59.017 58.000 -0.081 0.000 1.255 156 F CB -0.235 38.753 39.000 -0.019 0.000 0.997 156 F HN 0.118 nan 8.300 nan 0.000 0.479 157 E N -0.149 120.151 120.200 0.168 0.000 2.204 157 E HA -0.246 4.102 4.350 -0.003 0.000 0.195 157 E C 1.997 178.638 176.600 0.068 0.000 0.990 157 E CA 1.001 57.460 56.400 0.098 0.000 0.821 157 E CB -0.093 29.648 29.700 0.068 0.000 0.750 157 E HN 0.507 nan 8.360 nan 0.000 0.477 158 Q N 0.071 119.915 119.800 0.073 0.000 2.096 158 Q HA -0.062 4.277 4.340 -0.003 0.000 0.197 158 Q C 2.354 178.381 176.000 0.046 0.000 0.964 158 Q CA 1.142 56.984 55.803 0.066 0.000 0.838 158 Q CB -0.025 28.779 28.738 0.111 0.000 0.906 158 Q HN 0.458 nan 8.270 nan 0.000 0.444 159 I N -2.106 118.486 120.570 0.036 0.000 2.761 159 I HA 0.142 4.310 4.170 -0.003 0.000 0.261 159 I C 0.859 176.965 176.117 -0.019 0.000 1.198 159 I CA -0.080 61.220 61.300 -0.001 0.000 1.482 159 I CB -0.237 37.741 38.000 -0.036 0.000 1.100 159 I HN -0.101 nan 8.210 nan 0.000 0.445 160 A N 1.834 124.646 122.820 -0.013 0.000 2.386 160 A HA 0.657 4.975 4.320 -0.003 0.000 0.248 160 A C 0.705 178.285 177.584 -0.006 0.000 1.082 160 A CA 0.060 52.083 52.037 -0.025 0.000 0.789 160 A CB -0.001 18.991 19.000 -0.013 0.000 1.025 160 A HN 0.546 nan 8.150 nan 0.000 0.490 161 A N 1.728 124.541 122.820 -0.011 0.000 2.466 161 A HA 0.483 4.801 4.320 -0.003 0.000 0.238 161 A C 0.214 177.810 177.584 0.019 0.000 1.074 161 A CA -0.079 51.959 52.037 0.002 0.000 0.774 161 A CB 0.086 19.083 19.000 -0.004 0.000 1.015 161 A HN 0.665 nan 8.150 nan 0.000 0.498 162 K N 1.108 121.522 120.400 0.024 0.000 2.159 162 K HA 0.537 4.855 4.320 -0.003 0.000 0.266 162 K C 0.024 176.648 176.600 0.040 0.000 0.975 162 K CA -0.217 56.089 56.287 0.032 0.000 0.865 162 K CB 1.566 34.083 32.500 0.029 0.000 1.087 162 K HN 0.767 nan 8.250 nan 0.000 0.446 163 A N 4.674 127.522 122.820 0.046 0.000 2.520 163 A HA 0.154 4.472 4.320 -0.003 0.000 0.245 163 A C -1.134 176.480 177.584 0.049 0.000 1.072 163 A CA -0.733 51.337 52.037 0.055 0.000 0.761 163 A CB -0.116 18.918 19.000 0.057 0.000 1.004 163 A HN 0.460 nan 8.150 nan 0.000 0.499 164 P HA -0.141 nan 4.420 nan 0.000 0.221 164 P C 0.886 178.211 177.300 0.043 0.000 1.150 164 P CA 1.040 64.169 63.100 0.049 0.000 0.800 164 P CB 0.249 31.983 31.700 0.057 0.000 0.787 165 Q N 1.020 120.847 119.800 0.045 0.000 2.030 165 Q HA -0.165 4.173 4.340 -0.003 0.000 0.204 165 Q C 1.240 177.257 176.000 0.029 0.000 0.986 165 Q CA 2.280 58.105 55.803 0.036 0.000 0.843 165 Q CB -0.591 28.168 28.738 0.035 0.000 0.904 165 Q HN 0.446 nan 8.270 nan 0.000 0.420 166 D N -3.940 116.478 120.400 0.030 0.000 2.538 166 D HA 0.214 4.853 4.640 -0.003 0.000 0.241 166 D C 0.714 177.029 176.300 0.026 0.000 1.297 166 D CA 0.385 54.401 54.000 0.025 0.000 0.804 166 D CB 0.099 40.913 40.800 0.023 0.000 1.122 166 D HN 0.228 nan 8.370 nan 0.000 0.519 167 G N 0.914 109.732 108.800 0.029 0.000 2.175 167 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.265 167 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.265 167 G C 0.155 175.073 174.900 0.029 0.000 0.979 167 G CA 0.357 45.474 45.100 0.028 0.000 0.663 167 G HN 0.433 nan 8.290 nan 0.000 0.533 168 K N 1.692 122.110 120.400 0.030 0.000 2.451 168 K HA 0.256 4.574 4.320 -0.003 0.000 0.280 168 K C -1.928 174.694 176.600 0.035 0.000 1.020 168 K CA -1.017 55.289 56.287 0.032 0.000 1.008 168 K CB 0.687 33.205 32.500 0.030 0.000 0.917 168 K HN 0.155 nan 8.250 nan 0.000 0.478 169 P HA -0.051 nan 4.420 nan 0.000 0.265 169 P C -0.374 176.950 177.300 0.041 0.000 1.193 169 P CA -0.129 62.995 63.100 0.041 0.000 0.765 169 P CB 0.437 32.168 31.700 0.051 0.000 0.823 170 C N 4.176 123.497 119.300 0.035 0.000 3.089 170 C HA 0.366 4.824 4.460 -0.003 0.000 0.548 170 C C 0.756 175.758 174.990 0.020 0.000 1.205 170 C CA -0.143 58.896 59.018 0.035 0.000 1.398 170 C CB -1.778 25.991 27.740 0.049 0.000 1.764 170 C HN 0.413 nan 8.230 nan 0.000 0.638 171 V N 1.156 121.091 119.914 0.034 0.000 2.969 171 V HA 0.930 5.049 4.120 -0.003 0.000 0.304 171 V C -1.033 175.110 176.094 0.082 0.000 1.192 171 V CA 0.084 62.415 62.300 0.052 0.000 0.962 171 V CB 2.059 33.947 31.823 0.107 0.000 1.045 171 V HN 0.608 nan 8.190 nan 0.000 0.428 172 A N 4.466 127.309 122.820 0.038 0.000 2.608 172 A HA 0.663 4.981 4.320 -0.003 0.000 0.292 172 A C -1.759 175.712 177.584 -0.188 0.000 1.066 172 A CA -0.581 51.464 52.037 0.014 0.000 0.676 172 A CB 1.124 20.101 19.000 -0.039 0.000 1.277 172 A HN 1.589 nan 8.150 nan 0.000 0.413 173 Y N 2.666 122.661 120.300 -0.509 0.000 2.650 173 Y HA 0.207 4.757 4.550 -0.001 0.000 0.331 173 Y C 1.176 176.815 175.900 -0.435 0.000 1.165 173 Y CA 0.132 57.765 58.100 -0.778 0.000 1.473 173 Y CB 0.487 38.488 38.460 -0.764 0.000 1.224 173 Y HN 0.602 nan 8.280 nan 0.000 0.533 174 M N 4.203 123.271 119.600 -0.887 0.000 2.394 174 M HA 0.246 4.724 4.480 -0.003 0.000 0.266 174 M C 1.001 176.786 176.300 -0.857 0.000 1.098 174 M CA 1.211 56.078 55.300 -0.721 0.000 1.149 174 M CB -0.818 31.419 32.600 -0.605 0.000 1.369 174 M HN 0.864 nan 8.290 nan 0.000 0.450 175 G N -0.677 107.283 108.800 -1.400 0.000 2.362 175 G HA2 0.359 4.317 3.960 -0.003 0.000 0.288 175 G HA3 0.359 4.317 3.960 -0.003 0.000 0.288 175 G C -1.529 172.946 174.900 -0.709 0.000 1.305 175 G CA -0.527 44.010 45.100 -0.939 0.000 0.910 175 G HN 0.455 nan 8.290 nan 0.000 0.518 176 A N -0.160 122.530 122.820 -0.217 0.000 2.346 176 A HA 0.668 4.986 4.320 -0.003 0.000 0.252 176 A C 1.305 178.846 177.584 -0.072 0.000 1.089 176 A CA 1.224 53.264 52.037 0.006 0.000 0.797 176 A CB -0.252 18.864 19.000 0.193 0.000 1.047 176 A HN 2.709 nan 8.150 nan 0.000 0.494 177 N N -0.279 118.457 118.700 0.059 0.000 1.366 177 N HA -0.322 4.416 4.740 -0.003 0.000 0.141 177 N C 1.015 176.519 175.510 -0.010 0.000 0.460 177 N CA 2.618 55.731 53.050 0.106 0.000 1.090 177 N CB -1.458 37.160 38.487 0.219 0.000 1.396 177 N HN 1.156 nan 8.380 nan 0.000 0.443 178 G N -1.127 107.696 108.800 0.039 0.000 2.985 178 G HA2 0.431 4.389 3.960 -0.003 0.000 0.209 178 G HA3 0.431 4.389 3.960 -0.003 0.000 0.209 178 G C 1.394 175.943 174.900 -0.585 0.000 1.165 178 G CA 0.879 45.966 45.100 -0.022 0.000 0.776 178 G HN 0.938 nan 8.290 nan 0.000 0.541 179 A N 0.975 123.010 122.820 -1.307 0.000 1.948 179 A HA 0.037 4.355 4.320 -0.003 0.000 0.220 179 A C 2.591 179.637 177.584 -0.897 0.000 1.177 179 A CA 2.193 53.091 52.037 -1.898 0.000 0.636 179 A CB -0.777 17.188 19.000 -1.726 0.000 0.815 179 A HN 0.457 nan 8.150 nan 0.000 0.449 180 G N -1.729 106.697 108.800 -0.622 0.000 2.394 180 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.215 180 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.215 180 G C 1.396 176.147 174.900 -0.249 0.000 1.165 180 G CA 1.065 45.910 45.100 -0.425 0.000 0.784 180 G HN 0.758 nan 8.290 nan 0.000 0.535 181 H N -2.005 116.979 119.070 -0.143 0.000 2.457 181 H HA -0.021 4.534 4.556 -0.003 0.000 0.294 181 H C 2.101 177.429 175.328 0.000 0.000 1.064 181 H CA 0.984 57.023 56.048 -0.016 0.000 1.330 181 H CB 0.010 29.810 29.762 0.063 0.000 1.395 181 H HN 0.439 nan 8.280 nan 0.000 0.541 182 Y N 0.335 120.555 120.300 -0.132 0.000 2.163 182 Y HA -0.245 4.303 4.550 -0.003 0.000 0.288 182 Y C 2.324 178.155 175.900 -0.115 0.000 1.136 182 Y CA 1.145 59.089 58.100 -0.259 0.000 1.147 182 Y CB -0.192 37.921 38.460 -0.578 0.000 0.987 182 Y HN -0.039 nan 8.280 nan 0.000 0.509 183 V N 0.544 120.499 119.914 0.068 0.000 2.295 183 V HA -0.302 3.816 4.120 -0.003 0.000 0.246 183 V C 2.299 178.517 176.094 0.207 0.000 1.049 183 V CA 2.229 64.600 62.300 0.119 0.000 1.024 183 V CB -0.706 31.105 31.823 -0.022 0.000 0.648 183 V HN 0.271 nan 8.190 nan 0.000 0.447 184 K N 0.543 121.024 120.400 0.136 0.000 2.074 184 K HA -0.221 4.097 4.320 -0.003 0.000 0.209 184 K C 2.155 178.822 176.600 0.112 0.000 1.048 184 K CA 2.170 58.543 56.287 0.144 0.000 0.926 184 K CB -0.594 31.981 32.500 0.126 0.000 0.713 184 K HN 0.419 nan 8.250 nan 0.000 0.444 185 M N -0.146 119.490 119.600 0.061 0.000 2.108 185 M HA -0.168 4.310 4.480 -0.003 0.000 0.261 185 M C 1.597 177.825 176.300 -0.119 0.000 1.066 185 M CA 1.771 57.068 55.300 -0.006 0.000 1.107 185 M CB 0.004 32.590 32.600 -0.024 0.000 1.356 185 M HN 0.083 nan 8.290 nan 0.000 0.406 186 V N -0.107 119.736 119.914 -0.119 0.000 2.358 186 V HA -0.284 3.834 4.120 -0.003 0.000 0.246 186 V C 2.552 178.527 176.094 -0.199 0.000 1.047 186 V CA 2.106 64.329 62.300 -0.129 0.000 1.035 186 V CB -1.327 30.480 31.823 -0.027 0.000 0.658 186 V HN 0.612 nan 8.190 nan 0.000 0.452 187 H N 1.143 120.063 119.070 -0.251 0.000 2.292 187 H HA -0.247 4.307 4.556 -0.003 0.000 0.292 187 H C 2.172 177.244 175.328 -0.426 0.000 1.100 187 H CA 2.569 58.248 56.048 -0.614 0.000 1.238 187 H CB -0.084 29.325 29.762 -0.588 0.000 1.355 187 H HN 0.394 nan 8.280 nan 0.000 0.484 188 N N -0.002 118.563 118.700 -0.224 0.000 2.216 188 N HA -0.068 4.670 4.740 -0.003 0.000 0.183 188 N C 2.185 177.487 175.510 -0.346 0.000 1.017 188 N CA 1.010 53.935 53.050 -0.208 0.000 0.861 188 N CB -0.844 37.601 38.487 -0.070 0.000 0.986 188 N HN 0.494 nan 8.380 nan 0.000 0.428 189 G N 1.287 109.836 108.800 -0.417 0.000 2.459 189 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.217 189 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.217 189 G C 1.535 176.225 174.900 -0.349 0.000 1.183 189 G CA 0.664 45.491 45.100 -0.455 0.000 0.776 189 G HN 0.286 nan 8.290 nan 0.000 0.552 190 I N 0.589 120.913 120.570 -0.411 0.000 2.264 190 I HA -0.180 3.988 4.170 -0.003 0.000 0.248 190 I C 2.663 178.577 176.117 -0.338 0.000 1.111 190 I CA 1.484 62.507 61.300 -0.461 0.000 1.382 190 I CB -0.248 37.303 38.000 -0.749 0.000 1.060 190 I HN 0.352 nan 8.210 nan 0.000 0.418 191 E N 0.758 120.739 120.200 -0.364 0.000 2.038 191 E HA -0.272 4.077 4.350 -0.003 0.000 0.195 191 E C 2.346 178.935 176.600 -0.019 0.000 1.000 191 E CA 1.781 58.058 56.400 -0.205 0.000 0.803 191 E CB -0.167 29.395 29.700 -0.230 0.000 0.750 191 E HN 0.380 nan 8.360 nan 0.000 0.448 192 Y N 0.359 120.527 120.300 -0.219 0.000 2.069 192 Y HA -0.201 4.347 4.550 -0.003 0.000 0.278 192 Y C 2.538 178.339 175.900 -0.164 0.000 1.175 192 Y CA 1.468 59.458 58.100 -0.184 0.000 1.134 192 Y CB -1.302 37.034 38.460 -0.208 0.000 0.965 192 Y HN 0.229 nan 8.280 nan 0.000 0.498 193 G N -0.341 108.459 108.800 0.001 0.000 2.476 193 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.218 193 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.218 193 G C 1.368 176.243 174.900 -0.042 0.000 1.164 193 G CA 1.439 46.507 45.100 -0.053 0.000 0.768 193 G HN 0.323 nan 8.290 nan 0.000 0.560 194 D N 0.439 120.829 120.400 -0.017 0.000 2.097 194 D HA -0.073 4.565 4.640 -0.003 0.000 0.195 194 D C 2.654 178.943 176.300 -0.018 0.000 0.989 194 D CA 0.889 54.902 54.000 0.022 0.000 0.827 194 D CB -0.372 40.474 40.800 0.075 0.000 0.966 194 D HN 0.323 nan 8.370 nan 0.000 0.456 195 M N 0.038 119.607 119.600 -0.050 0.000 2.149 195 M HA -0.212 4.266 4.480 -0.003 0.000 0.261 195 M C 2.198 178.448 176.300 -0.082 0.000 1.064 195 M CA 1.283 56.532 55.300 -0.086 0.000 1.102 195 M CB -0.119 32.402 32.600 -0.131 0.000 1.369 195 M HN -0.090 nan 8.290 nan 0.000 0.408 196 Q N 0.662 120.411 119.800 -0.085 0.000 2.079 196 Q HA -0.109 4.229 4.340 -0.003 0.000 0.200 196 Q C 1.794 177.722 176.000 -0.121 0.000 0.974 196 Q CA 1.520 57.270 55.803 -0.088 0.000 0.840 196 Q CB -0.331 28.355 28.738 -0.087 0.000 0.898 196 Q HN 0.312 nan 8.270 nan 0.000 0.430 197 L N 0.227 121.355 121.223 -0.157 0.000 2.042 197 L HA -0.131 4.208 4.340 -0.003 0.000 0.210 197 L C 2.218 179.041 176.870 -0.077 0.000 1.076 197 L CA 1.641 56.318 54.840 -0.273 0.000 0.749 197 L CB -0.954 40.997 42.059 -0.180 0.000 0.893 197 L HN 0.356 nan 8.230 nan 0.000 0.432 198 I N -1.164 119.430 120.570 0.040 0.000 2.394 198 I HA -0.250 3.918 4.170 -0.003 0.000 0.251 198 I C 2.482 178.719 176.117 0.200 0.000 1.136 198 I CA 0.952 62.351 61.300 0.165 0.000 1.425 198 I CB -0.412 37.597 38.000 0.015 0.000 1.079 198 I HN 0.198 nan 8.210 nan 0.000 0.425 199 A N 0.530 123.406 122.820 0.093 0.000 1.898 199 A HA -0.196 4.122 4.320 -0.003 0.000 0.216 199 A C 2.204 179.929 177.584 0.233 0.000 1.181 199 A CA 1.496 53.628 52.037 0.157 0.000 0.620 199 A CB -0.463 18.572 19.000 0.059 0.000 0.819 199 A HN 0.408 nan 8.150 nan 0.000 0.442 200 E N -0.104 120.177 120.200 0.135 0.000 2.072 200 E HA -0.102 4.246 4.350 -0.003 0.000 0.191 200 E C 2.320 179.127 176.600 0.346 0.000 0.985 200 E CA 1.235 57.743 56.400 0.181 0.000 0.801 200 E CB -0.119 29.605 29.700 0.039 0.000 0.750 200 E HN 0.584 nan 8.360 nan 0.000 0.452 201 S N 0.560 116.530 115.700 0.450 0.000 2.356 201 S HA -0.210 4.258 4.470 -0.003 0.000 0.223 201 S C 1.788 176.598 174.600 0.350 0.000 1.032 201 S CA 1.309 59.811 58.200 0.503 0.000 1.005 201 S CB -0.480 63.115 63.200 0.657 0.000 0.867 201 S HN 0.386 nan 8.310 nan 0.000 0.449 202 Y N 2.601 123.081 120.300 0.300 0.000 2.114 202 Y HA -0.250 4.299 4.550 -0.003 0.000 0.282 202 Y C 2.050 178.004 175.900 0.090 0.000 1.165 202 Y CA 1.974 60.197 58.100 0.206 0.000 1.148 202 Y CB -0.749 37.830 38.460 0.197 0.000 0.972 202 Y HN 0.161 nan 8.280 nan 0.000 0.504 203 D N -0.119 120.222 120.400 -0.098 0.000 2.144 203 D HA -0.162 4.476 4.640 -0.003 0.000 0.199 203 D C 2.207 178.416 176.300 -0.150 0.000 0.984 203 D CA 1.440 55.313 54.000 -0.212 0.000 0.834 203 D CB -0.284 40.506 40.800 -0.017 0.000 0.955 203 D HN 0.478 nan 8.370 nan 0.000 0.465 204 L N -0.249 120.948 121.223 -0.042 0.000 2.027 204 L HA -0.116 4.223 4.340 -0.003 0.000 0.206 204 L C 2.523 179.304 176.870 -0.149 0.000 1.074 204 L CA 0.629 55.429 54.840 -0.067 0.000 0.745 204 L CB -0.331 41.726 42.059 -0.004 0.000 0.898 204 L HN 0.105 nan 8.230 nan 0.000 0.433 205 L N -0.247 120.893 121.223 -0.140 0.000 2.083 205 L HA -0.229 4.109 4.340 -0.003 0.000 0.209 205 L C 2.627 179.370 176.870 -0.212 0.000 1.083 205 L CA 1.336 56.065 54.840 -0.186 0.000 0.752 205 L CB -0.455 41.493 42.059 -0.186 0.000 0.899 205 L HN 0.261 nan 8.230 nan 0.000 0.433 206 K N 0.130 120.370 120.400 -0.266 0.000 2.098 206 K HA -0.057 4.262 4.320 -0.003 0.000 0.203 206 K C 2.266 178.745 176.600 -0.201 0.000 1.051 206 K CA 0.833 56.953 56.287 -0.278 0.000 0.957 206 K CB 0.210 32.418 32.500 -0.487 0.000 0.738 206 K HN 0.184 nan 8.250 nan 0.000 0.447 207 R N -0.287 120.100 120.500 -0.188 0.000 2.146 207 R HA 0.192 4.530 4.340 -0.003 0.000 0.206 207 R C 2.261 178.487 176.300 -0.123 0.000 1.049 207 R CA 0.627 56.649 56.100 -0.131 0.000 1.029 207 R CB 0.080 30.317 30.300 -0.105 0.000 0.949 207 R HN 0.176 nan 8.270 nan 0.000 0.471 208 I N 0.349 120.816 120.570 -0.171 0.000 2.339 208 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 208 I C 1.281 177.203 176.117 -0.325 0.000 1.096 208 I CA 0.941 62.104 61.300 -0.228 0.000 1.408 208 I CB 0.119 37.942 38.000 -0.295 0.000 1.092 208 I HN 0.043 nan 8.210 nan 0.000 0.423 209 L N 0.542 121.556 121.223 -0.348 0.000 2.607 209 L HA 0.285 4.623 4.340 -0.003 0.000 0.228 209 L C 1.452 178.236 176.870 -0.144 0.000 1.123 209 L CA 0.487 55.134 54.840 -0.321 0.000 0.890 209 L CB -0.515 41.342 42.059 -0.337 0.000 1.103 209 L HN 0.353 nan 8.230 nan 0.000 0.468 210 G N 0.355 109.080 108.800 -0.126 0.000 2.283 210 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.280 210 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.280 210 G C 0.304 175.160 174.900 -0.075 0.000 1.029 210 G CA 0.373 45.425 45.100 -0.080 0.000 0.840 210 G HN 0.298 nan 8.290 nan 0.000 0.505 211 L N 0.455 121.616 121.223 -0.103 0.000 2.439 211 L HA 0.600 4.938 4.340 -0.003 0.000 0.261 211 L C 1.323 178.144 176.870 -0.081 0.000 1.153 211 L CA -0.168 54.618 54.840 -0.092 0.000 0.808 211 L CB 1.275 43.263 42.059 -0.119 0.000 1.126 211 L HN 0.400 nan 8.230 nan 0.000 0.460 212 S N -0.047 115.616 115.700 -0.061 0.000 2.672 212 S HA 0.239 4.707 4.470 -0.003 0.000 0.276 212 S C 0.759 175.312 174.600 -0.079 0.000 1.207 212 S CA -0.770 57.401 58.200 -0.048 0.000 1.002 212 S CB 1.153 64.347 63.200 -0.011 0.000 0.998 212 S HN 0.589 nan 8.310 nan 0.000 0.542 213 N N 1.367 119.978 118.700 -0.148 0.000 2.094 213 N HA -0.106 4.633 4.740 -0.003 0.000 0.191 213 N C 1.949 177.351 175.510 -0.181 0.000 1.023 213 N CA 1.803 54.695 53.050 -0.264 0.000 0.857 213 N CB -1.266 36.748 38.487 -0.788 0.000 1.013 213 N HN 0.812 nan 8.380 nan 0.000 0.426 214 A N 1.272 124.030 122.820 -0.103 0.000 1.902 214 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 214 A C 2.117 179.674 177.584 -0.044 0.000 1.181 214 A CA 1.412 53.434 52.037 -0.025 0.000 0.623 214 A CB -0.457 18.567 19.000 0.041 0.000 0.818 214 A HN 0.347 nan 8.150 nan 0.000 0.443 215 E N -0.294 119.871 120.200 -0.058 0.000 2.031 215 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 215 E C 1.945 178.465 176.600 -0.134 0.000 0.994 215 E CA 1.361 57.710 56.400 -0.085 0.000 0.800 215 E CB -0.347 29.305 29.700 -0.080 0.000 0.752 215 E HN 0.697 nan 8.360 nan 0.000 0.447 216 I N 1.384 121.882 120.570 -0.121 0.000 2.264 216 I HA -0.315 3.853 4.170 -0.003 0.000 0.248 216 I C 2.867 178.942 176.117 -0.070 0.000 1.111 216 I CA 1.155 62.369 61.300 -0.143 0.000 1.382 216 I CB -0.346 37.663 38.000 0.015 0.000 1.060 216 I HN 0.171 nan 8.210 nan 0.000 0.418 217 Q N 1.315 121.107 119.800 -0.013 0.000 2.096 217 Q HA -0.262 4.076 4.340 -0.003 0.000 0.204 217 Q C 2.337 178.322 176.000 -0.024 0.000 0.982 217 Q CA 2.165 57.978 55.803 0.018 0.000 0.850 217 Q CB -0.097 28.631 28.738 -0.017 0.000 0.901 217 Q HN 0.569 nan 8.270 nan 0.000 0.422 218 A N 0.603 123.376 122.820 -0.078 0.000 1.930 218 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 218 A C 1.993 179.468 177.584 -0.183 0.000 1.175 218 A CA 1.147 53.128 52.037 -0.094 0.000 0.627 218 A CB -0.549 18.403 19.000 -0.080 0.000 0.815 218 A HN 0.452 nan 8.150 nan 0.000 0.443 219 I N -1.720 118.646 120.570 -0.339 0.000 2.142 219 I HA -0.264 3.905 4.170 -0.003 0.000 0.240 219 I C 2.291 177.872 176.117 -0.893 0.000 1.078 219 I CA 1.564 62.449 61.300 -0.692 0.000 1.343 219 I CB -0.438 36.996 38.000 -0.944 0.000 1.046 219 I HN 0.342 nan 8.210 nan 0.000 0.405 220 F N 0.879 120.479 119.950 -0.583 0.000 2.171 220 F HA -0.221 4.304 4.527 -0.003 0.000 0.300 220 F C 2.564 178.308 175.800 -0.093 0.000 1.090 220 F CA 1.336 59.149 58.000 -0.312 0.000 1.293 220 F CB -0.284 38.607 39.000 -0.182 0.000 1.013 220 F HN 0.064 nan 8.300 nan 0.000 0.486 221 E N 0.039 120.279 120.200 0.067 0.000 2.058 221 E HA -0.275 4.073 4.350 -0.003 0.000 0.194 221 E C 2.149 178.793 176.600 0.074 0.000 0.997 221 E CA 1.451 57.888 56.400 0.062 0.000 0.801 221 E CB -0.179 29.534 29.700 0.021 0.000 0.746 221 E HN 0.447 nan 8.360 nan 0.000 0.450 222 E N -0.274 119.945 120.200 0.031 0.000 2.072 222 E HA -0.191 4.158 4.350 -0.003 0.000 0.191 222 E C 1.701 178.437 176.600 0.227 0.000 0.985 222 E CA 0.966 57.417 56.400 0.085 0.000 0.801 222 E CB -0.028 29.695 29.700 0.038 0.000 0.750 222 E HN 0.301 nan 8.360 nan 0.000 0.452 223 W N 1.199 122.506 121.300 0.012 0.000 2.338 223 W HA -0.130 4.528 4.660 -0.003 0.000 0.304 223 W C 2.024 178.571 176.519 0.046 0.000 1.212 223 W CA 1.008 58.364 57.345 0.019 0.000 1.264 223 W CB -1.198 28.286 29.460 0.040 0.000 1.142 223 W HN 0.184 nan 8.180 nan 0.000 0.512 224 N N 0.016 118.898 118.700 0.304 0.000 2.550 224 N HA -0.109 4.630 4.740 -0.003 0.000 0.186 224 N C 1.337 176.929 175.510 0.137 0.000 1.110 224 N CA 0.775 53.946 53.050 0.202 0.000 0.912 224 N CB -0.122 38.468 38.487 0.172 0.000 0.968 224 N HN -0.014 nan 8.380 nan 0.000 0.448 225 E N -1.000 119.275 120.200 0.125 0.000 2.385 225 E HA 0.136 4.484 4.350 -0.003 0.000 0.194 225 E C 1.031 177.673 176.600 0.070 0.000 1.013 225 E CA 0.066 56.518 56.400 0.087 0.000 0.866 225 E CB 0.078 29.823 29.700 0.076 0.000 0.832 225 E HN 0.313 nan 8.360 nan 0.000 0.500 226 G N 1.270 110.110 108.800 0.067 0.000 2.695 226 G HA2 0.073 4.032 3.960 -0.003 0.000 0.213 226 G HA3 0.073 4.032 3.960 -0.003 0.000 0.213 226 G C 0.798 175.691 174.900 -0.013 0.000 1.406 226 G CA 0.035 45.145 45.100 0.015 0.000 1.049 226 G HN 0.108 nan 8.290 nan 0.000 0.573 227 E N -0.542 119.592 120.200 -0.109 0.000 2.338 227 E HA -0.039 4.309 4.350 -0.003 0.000 0.197 227 E C 2.084 178.593 176.600 -0.152 0.000 1.007 227 E CA 0.501 56.798 56.400 -0.171 0.000 0.849 227 E CB -0.157 29.294 29.700 -0.415 0.000 0.774 227 E HN 0.321 nan 8.360 nan 0.000 0.506 228 L N 1.509 122.651 121.223 -0.134 0.000 2.395 228 L HA -0.030 4.309 4.340 -0.003 0.000 0.218 228 L C 0.707 177.644 176.870 0.112 0.000 1.130 228 L CA -0.002 54.844 54.840 0.009 0.000 0.826 228 L CB -0.352 41.726 42.059 0.032 0.000 0.941 228 L HN 0.099 nan 8.230 nan 0.000 0.451 229 D N 1.473 121.943 120.400 0.116 0.000 4.368 229 D HA -0.110 4.528 4.640 -0.003 0.000 0.202 229 D C -0.147 176.259 176.300 0.176 0.000 1.209 229 D CA 0.688 54.774 54.000 0.143 0.000 0.766 229 D CB 0.252 41.128 40.800 0.127 0.000 1.226 229 D HN 0.294 nan 8.370 nan 0.000 0.663 230 S N 2.731 118.537 115.700 0.176 0.000 2.565 230 S HA 0.191 4.659 4.470 -0.003 0.000 0.269 230 S C 0.323 175.040 174.600 0.195 0.000 1.153 230 S CA -0.928 57.396 58.200 0.207 0.000 0.835 230 S CB 0.629 63.950 63.200 0.202 0.000 1.122 230 S HN 0.378 nan 8.310 nan 0.000 0.462 231 Y N 1.717 122.076 120.300 0.098 0.000 2.224 231 Y HA 0.093 4.641 4.550 -0.003 0.000 0.289 231 Y C 1.647 177.564 175.900 0.028 0.000 1.146 231 Y CA 1.622 59.760 58.100 0.063 0.000 1.182 231 Y CB -0.255 38.245 38.460 0.067 0.000 0.983 231 Y HN 0.696 nan 8.280 nan 0.000 0.524 232 L N -0.366 120.871 121.223 0.022 0.000 2.056 232 L HA -0.219 4.120 4.340 -0.003 0.000 0.207 232 L C 2.398 179.152 176.870 -0.194 0.000 1.078 232 L CA 1.298 56.068 54.840 -0.116 0.000 0.749 232 L CB -0.434 41.629 42.059 0.007 0.000 0.901 232 L HN 0.289 nan 8.230 nan 0.000 0.433 233 I N -0.400 120.114 120.570 -0.092 0.000 2.286 233 I HA -0.305 3.863 4.170 -0.003 0.000 0.248 233 I C 2.541 178.563 176.117 -0.159 0.000 1.115 233 I CA 1.238 62.465 61.300 -0.121 0.000 1.392 233 I CB -0.257 37.824 38.000 0.134 0.000 1.065 233 I HN 0.379 nan 8.210 nan 0.000 0.418 234 E N 1.717 121.843 120.200 -0.123 0.000 2.038 234 E HA -0.258 4.090 4.350 -0.003 0.000 0.195 234 E C 2.284 178.748 176.600 -0.226 0.000 1.000 234 E CA 1.919 58.240 56.400 -0.130 0.000 0.803 234 E CB -0.133 29.513 29.700 -0.089 0.000 0.750 234 E HN 0.647 nan 8.360 nan 0.000 0.448 235 I N -1.274 119.067 120.570 -0.382 0.000 2.676 235 I HA -0.106 4.063 4.170 -0.003 0.000 0.259 235 I C 2.043 177.980 176.117 -0.300 0.000 1.194 235 I CA 1.118 62.200 61.300 -0.364 0.000 1.473 235 I CB -0.313 37.382 38.000 -0.509 0.000 1.096 235 I HN -0.049 nan 8.210 nan 0.000 0.443 236 T N 2.547 116.888 114.554 -0.354 0.000 2.643 236 T HA -0.172 4.176 4.350 -0.003 0.000 0.264 236 T C 1.697 176.188 174.700 -0.348 0.000 1.045 236 T CA 2.530 64.368 62.100 -0.436 0.000 1.155 236 T CB -0.244 68.194 68.868 -0.717 0.000 0.863 236 T HN 0.561 nan 8.240 nan 0.000 0.420 237 K N 1.496 121.735 120.400 -0.269 0.000 2.280 237 K HA -0.040 4.278 4.320 -0.003 0.000 0.202 237 K C 1.924 178.466 176.600 -0.095 0.000 1.047 237 K CA 1.258 57.476 56.287 -0.114 0.000 0.942 237 K CB -0.169 32.322 32.500 -0.015 0.000 0.739 237 K HN 0.172 nan 8.250 nan 0.000 0.457 238 E N 0.878 121.007 120.200 -0.120 0.000 2.051 238 E HA -0.017 4.331 4.350 -0.003 0.000 0.189 238 E C 1.884 178.435 176.600 -0.082 0.000 0.979 238 E CA 0.748 57.096 56.400 -0.086 0.000 0.803 238 E CB -0.247 29.393 29.700 -0.099 0.000 0.761 238 E HN 0.103 nan 8.360 nan 0.000 0.451 239 V N 0.705 120.543 119.914 -0.127 0.000 2.392 239 V HA -0.234 3.885 4.120 -0.003 0.000 0.249 239 V C 2.194 178.231 176.094 -0.095 0.000 1.059 239 V CA 1.485 63.715 62.300 -0.117 0.000 1.051 239 V CB -0.377 31.343 31.823 -0.173 0.000 0.658 239 V HN 0.306 nan 8.190 nan 0.000 0.455 240 L N -0.828 120.317 121.223 -0.130 0.000 2.465 240 L HA -0.088 4.250 4.340 -0.003 0.000 0.224 240 L C 2.321 179.150 176.870 -0.068 0.000 1.145 240 L CA 1.036 55.785 54.840 -0.151 0.000 0.834 240 L CB -0.412 41.551 42.059 -0.159 0.000 0.944 240 L HN 0.308 nan 8.230 nan 0.000 0.451 241 K N -0.428 119.984 120.400 0.021 0.000 2.186 241 K HA 0.030 4.348 4.320 -0.003 0.000 0.202 241 K C 0.425 177.148 176.600 0.205 0.000 1.052 241 K CA 0.246 56.602 56.287 0.115 0.000 0.965 241 K CB 0.226 32.758 32.500 0.054 0.000 0.746 241 K HN 0.090 nan 8.250 nan 0.000 0.457 242 R N 2.857 123.450 120.500 0.154 0.000 2.340 242 R HA 0.058 4.397 4.340 -0.003 0.000 0.300 242 R C 0.005 176.381 176.300 0.127 0.000 1.069 242 R CA -0.054 56.109 56.100 0.105 0.000 0.984 242 R CB 0.470 30.797 30.300 0.046 0.000 1.003 242 R HN 0.262 nan 8.270 nan 0.000 0.459 243 K N 0.762 121.171 120.400 0.014 0.000 2.219 243 K HA 0.055 4.374 4.320 -0.003 0.000 0.258 243 K C -0.123 176.461 176.600 -0.026 0.000 1.008 243 K CA -0.547 55.696 56.287 -0.074 0.000 0.928 243 K CB 0.569 33.006 32.500 -0.106 0.000 0.983 243 K HN 0.261 nan 8.250 nan 0.000 0.484 244 D N 1.480 121.854 120.400 -0.043 0.000 2.417 244 D HA -0.058 4.580 4.640 -0.003 0.000 0.250 244 D C 0.235 176.521 176.300 -0.022 0.000 1.166 244 D CA -0.296 53.695 54.000 -0.016 0.000 0.881 244 D CB 0.780 41.570 40.800 -0.016 0.000 1.164 244 D HN 0.655 nan 8.370 nan 0.000 0.467 245 D N 2.302 122.695 120.400 -0.011 0.000 2.363 245 D HA -0.088 4.550 4.640 -0.003 0.000 0.226 245 D C 0.159 176.451 176.300 -0.013 0.000 1.020 245 D CA 0.532 54.524 54.000 -0.013 0.000 0.892 245 D CB -0.053 40.742 40.800 -0.008 0.000 0.900 245 D HN 0.548 nan 8.370 nan 0.000 0.531 246 E N -0.508 119.685 120.200 -0.012 0.000 3.521 246 E HA 0.500 4.849 4.350 -0.003 0.000 0.183 246 E C -0.053 176.540 176.600 -0.011 0.000 0.981 246 E CA -0.441 55.953 56.400 -0.010 0.000 1.349 246 E CB 1.056 30.753 29.700 -0.006 0.000 1.102 246 E HN 0.297 nan 8.360 nan 0.000 0.449 247 G N 0.603 109.392 108.800 -0.017 0.000 2.345 247 G HA2 0.025 3.983 3.960 -0.003 0.000 0.285 247 G HA3 0.025 3.983 3.960 -0.003 0.000 0.285 247 G C -1.422 173.459 174.900 -0.032 0.000 1.297 247 G CA -1.000 44.088 45.100 -0.019 0.000 0.875 247 G HN 0.067 nan 8.290 nan 0.000 0.506 248 E N -0.322 119.859 120.200 -0.032 0.000 2.318 248 E HA 0.552 4.900 4.350 -0.003 0.000 0.265 248 E C 0.883 177.444 176.600 -0.066 0.000 1.069 248 E CA 0.541 56.910 56.400 -0.052 0.000 0.893 248 E CB 1.334 31.012 29.700 -0.037 0.000 1.076 248 E HN 1.864 nan 8.360 nan 0.000 0.414 249 G N 0.371 109.090 108.800 -0.134 0.000 2.512 249 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.240 249 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.240 249 G C -1.150 173.574 174.900 -0.292 0.000 1.246 249 G CA -0.380 44.600 45.100 -0.200 0.000 0.919 249 G HN 0.428 nan 8.290 nan 0.000 0.577 250 Y N -0.692 119.610 120.300 0.003 0.000 2.420 250 Y HA 0.599 5.147 4.550 -0.003 0.000 0.334 250 Y C 1.490 177.386 175.900 -0.006 0.000 1.094 250 Y CA -0.167 57.932 58.100 -0.002 0.000 1.126 250 Y CB 1.571 40.033 38.460 0.003 0.000 1.217 250 Y HN 0.569 nan 8.280 nan 0.000 0.462 251 I N 1.746 122.402 120.570 0.143 0.000 2.208 251 I HA -0.228 3.941 4.170 -0.003 0.000 0.245 251 I C 1.665 177.817 176.117 0.058 0.000 1.097 251 I CA 1.591 62.933 61.300 0.070 0.000 1.363 251 I CB -0.361 37.660 38.000 0.035 0.000 1.051 251 I HN 0.600 nan 8.210 nan 0.000 0.413 252 V N 0.336 120.283 119.914 0.056 0.000 2.453 252 V HA -0.291 3.828 4.120 -0.003 0.000 0.252 252 V C 1.936 178.050 176.094 0.033 0.000 1.068 252 V CA 2.152 64.451 62.300 -0.002 0.000 1.070 252 V CB -1.251 30.527 31.823 -0.074 0.000 0.664 252 V HN 0.409 nan 8.190 nan 0.000 0.461 253 D N -0.118 120.331 120.400 0.082 0.000 2.347 253 D HA -0.022 4.616 4.640 -0.003 0.000 0.213 253 D C 1.834 178.172 176.300 0.064 0.000 0.985 253 D CA 0.542 54.596 54.000 0.089 0.000 0.879 253 D CB 0.017 40.891 40.800 0.124 0.000 0.919 253 D HN 0.421 nan 8.370 nan 0.000 0.526 254 K N 0.247 120.677 120.400 0.051 0.000 2.358 254 K HA 0.210 4.528 4.320 -0.003 0.000 0.197 254 K C 0.839 177.451 176.600 0.020 0.000 1.025 254 K CA -0.235 56.072 56.287 0.033 0.000 1.104 254 K CB 1.119 33.635 32.500 0.027 0.000 0.855 254 K HN 0.176 nan 8.250 nan 0.000 0.531 255 I N 2.471 123.051 120.570 0.016 0.000 2.416 255 I HA -0.012 4.156 4.170 -0.003 0.000 0.288 255 I C 0.193 176.314 176.117 0.008 0.000 1.051 255 I CA -0.864 60.438 61.300 0.003 0.000 1.375 255 I CB 0.507 38.500 38.000 -0.012 0.000 1.407 255 I HN -0.119 nan 8.210 nan 0.000 0.516 256 L N 7.897 129.123 121.223 0.005 0.000 2.513 256 L HA -0.003 4.335 4.340 -0.003 0.000 0.272 256 L C 0.580 177.455 176.870 0.008 0.000 1.187 256 L CA 0.015 54.860 54.840 0.008 0.000 0.895 256 L CB 0.144 42.205 42.059 0.004 0.000 1.147 256 L HN 0.557 nan 8.230 nan 0.000 0.483 257 D N 5.161 125.573 120.400 0.019 0.000 2.767 257 D HA -0.006 4.632 4.640 -0.003 0.000 0.231 257 D C -0.558 175.758 176.300 0.026 0.000 1.105 257 D CA 0.135 54.150 54.000 0.024 0.000 1.024 257 D CB -0.446 40.378 40.800 0.040 0.000 1.123 257 D HN 0.399 nan 8.370 nan 0.000 0.470 258 K N 0.863 121.272 120.400 0.015 0.000 2.575 258 K HA 0.469 4.788 4.320 -0.003 0.000 0.236 258 K C -0.605 175.998 176.600 0.005 0.000 0.976 258 K CA -0.810 55.490 56.287 0.021 0.000 0.985 258 K CB 2.011 34.520 32.500 0.014 0.000 1.198 258 K HN 0.226 nan 8.250 nan 0.000 0.464 259 A N 2.191 125.015 122.820 0.005 0.000 2.492 259 A HA 0.417 4.736 4.320 -0.003 0.000 0.254 259 A C 0.685 178.257 177.584 -0.021 0.000 1.091 259 A CA 0.065 52.081 52.037 -0.035 0.000 0.768 259 A CB 0.242 19.200 19.000 -0.069 0.000 1.028 259 A HN 0.737 nan 8.150 nan 0.000 0.498 260 G N 1.403 110.173 108.800 -0.049 0.000 2.580 260 G HA2 0.492 4.450 3.960 -0.003 0.000 0.278 260 G HA3 0.492 4.450 3.960 -0.003 0.000 0.278 260 G C -0.265 174.597 174.900 -0.065 0.000 1.212 260 G CA -0.143 44.935 45.100 -0.036 0.000 0.939 260 G HN 1.343 nan 8.290 nan 0.000 0.513 261 N N -2.542 116.143 118.700 -0.025 0.000 2.598 261 N HA 0.338 5.076 4.740 -0.003 0.000 0.263 261 N C -0.756 174.736 175.510 -0.029 0.000 1.254 261 N CA -0.907 52.137 53.050 -0.011 0.000 0.863 261 N CB 1.866 40.411 38.487 0.096 0.000 1.586 261 N HN 0.343 nan 8.380 nan 0.000 0.491 262 K N 0.310 120.674 120.400 -0.060 0.000 2.564 262 K HA 0.375 4.694 4.320 -0.003 0.000 0.205 262 K C 0.524 176.905 176.600 -0.366 0.000 1.053 262 K CA 0.044 56.250 56.287 -0.135 0.000 1.072 262 K CB 0.872 33.325 32.500 -0.079 0.000 0.822 262 K HN 0.846 nan 8.250 nan 0.000 0.497 263 G N 0.968 109.466 108.800 -0.503 0.000 2.349 263 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.213 263 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.213 263 G C 1.271 175.216 174.900 -1.592 0.000 1.044 263 G CA 0.494 44.889 45.100 -1.176 0.000 0.633 263 G HN 0.313 nan 8.290 nan 0.000 0.506 264 T N -0.267 113.651 114.554 -1.060 0.000 2.699 264 T HA 0.085 4.434 4.350 -0.003 0.000 0.268 264 T C 2.519 176.872 174.700 -0.579 0.000 1.036 264 T CA 2.334 64.082 62.100 -0.586 0.000 1.147 264 T CB -0.979 67.750 68.868 -0.232 0.000 0.862 264 T HN 1.422 nan 8.240 nan 0.000 0.446 265 G N 1.684 109.904 108.800 -0.967 0.000 2.404 265 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.215 265 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.215 265 G C 1.513 176.041 174.900 -0.619 0.000 1.174 265 G CA 0.998 45.369 45.100 -1.215 0.000 0.780 265 G HN 0.645 nan 8.290 nan 0.000 0.537 266 K N -0.598 119.507 120.400 -0.491 0.000 2.020 266 K HA -0.178 4.140 4.320 -0.003 0.000 0.212 266 K C 2.270 178.805 176.600 -0.108 0.000 1.050 266 K CA 1.758 57.880 56.287 -0.276 0.000 0.929 266 K CB -0.321 32.052 32.500 -0.211 0.000 0.714 266 K HN 0.380 nan 8.250 nan 0.000 0.443 267 W N 1.396 122.571 121.300 -0.208 0.000 2.342 267 W HA -0.117 4.541 4.660 -0.003 0.000 0.297 267 W C 2.296 178.770 176.519 -0.075 0.000 1.213 267 W CA 1.414 58.663 57.345 -0.160 0.000 1.251 267 W CB -1.464 27.845 29.460 -0.252 0.000 1.136 267 W HN 0.207 nan 8.180 nan 0.000 0.526 268 T N 0.184 114.752 114.554 0.024 0.000 2.652 268 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 268 T C 2.035 176.711 174.700 -0.041 0.000 1.039 268 T CA 2.281 64.334 62.100 -0.078 0.000 1.153 268 T CB -0.691 68.048 68.868 -0.216 0.000 0.863 268 T HN 0.002 nan 8.240 nan 0.000 0.428 269 S N 1.050 116.692 115.700 -0.098 0.000 2.368 269 S HA -0.108 4.360 4.470 -0.003 0.000 0.225 269 S C 2.122 176.733 174.600 0.018 0.000 1.030 269 S CA 1.066 59.214 58.200 -0.087 0.000 0.999 269 S CB -0.298 62.776 63.200 -0.209 0.000 0.844 269 S HN 0.568 nan 8.310 nan 0.000 0.459 270 E N 0.690 120.937 120.200 0.078 0.000 2.077 270 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 270 E C 2.246 178.965 176.600 0.198 0.000 0.989 270 E CA 1.128 57.620 56.400 0.154 0.000 0.800 270 E CB -0.169 29.659 29.700 0.214 0.000 0.746 270 E HN 0.333 nan 8.360 nan 0.000 0.452 271 S N -0.097 115.750 115.700 0.244 0.000 2.368 271 S HA -0.143 4.325 4.470 -0.003 0.000 0.224 271 S C 2.039 176.784 174.600 0.241 0.000 1.029 271 S CA 1.027 59.420 58.200 0.321 0.000 0.988 271 S CB -0.144 63.294 63.200 0.396 0.000 0.838 271 S HN 0.359 nan 8.310 nan 0.000 0.462 272 A N 1.479 124.393 122.820 0.157 0.000 1.908 272 A HA -0.028 4.290 4.320 -0.003 0.000 0.218 272 A C 2.046 179.694 177.584 0.107 0.000 1.181 272 A CA 1.317 53.423 52.037 0.115 0.000 0.627 272 A CB -0.731 18.303 19.000 0.057 0.000 0.818 272 A HN 0.496 nan 8.150 nan 0.000 0.445 273 L N 0.200 121.487 121.223 0.107 0.000 2.017 273 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 273 L C 2.115 179.049 176.870 0.105 0.000 1.073 273 L CA 1.939 56.841 54.840 0.102 0.000 0.745 273 L CB -1.339 40.783 42.059 0.105 0.000 0.894 273 L HN 0.420 nan 8.230 nan 0.000 0.432 274 D N -0.739 119.740 120.400 0.132 0.000 2.123 274 D HA -0.184 4.454 4.640 -0.003 0.000 0.196 274 D C 2.019 178.374 176.300 0.092 0.000 0.992 274 D CA 1.047 55.124 54.000 0.128 0.000 0.833 274 D CB 0.352 41.268 40.800 0.193 0.000 0.954 274 D HN 0.124 nan 8.370 nan 0.000 0.455 275 L N -0.493 120.791 121.223 0.102 0.000 2.446 275 L HA 0.155 4.493 4.340 -0.003 0.000 0.219 275 L C 1.623 178.516 176.870 0.039 0.000 1.116 275 L CA 0.957 55.830 54.840 0.054 0.000 0.844 275 L CB -0.421 41.688 42.059 0.082 0.000 0.970 275 L HN 0.194 nan 8.230 nan 0.000 0.457 276 G N -0.419 108.416 108.800 0.058 0.000 2.149 276 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.235 276 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.235 276 G C 0.045 174.984 174.900 0.066 0.000 1.018 276 G CA 0.193 45.326 45.100 0.055 0.000 0.728 276 G HN 0.110 nan 8.290 nan 0.000 0.508 277 V N 2.171 122.130 119.914 0.075 0.000 2.398 277 V HA 0.510 4.628 4.120 -0.003 0.000 0.286 277 V C -1.514 174.632 176.094 0.086 0.000 1.026 277 V CA -1.610 60.739 62.300 0.081 0.000 0.868 277 V CB 1.780 33.651 31.823 0.079 0.000 0.982 277 V HN 0.241 nan 8.190 nan 0.000 0.443 278 P HA 0.185 nan 4.420 nan 0.000 0.275 278 P C -0.523 176.812 177.300 0.058 0.000 1.276 278 P CA -0.055 63.120 63.100 0.126 0.000 0.782 278 P CB 0.945 32.781 31.700 0.226 0.000 0.851 279 L N 7.237 128.470 121.223 0.017 0.000 2.960 279 L HA 0.324 4.662 4.340 -0.003 0.000 0.274 279 L C -1.602 175.228 176.870 -0.066 0.000 1.327 279 L CA -1.681 53.123 54.840 -0.060 0.000 0.860 279 L CB 0.978 43.002 42.059 -0.059 0.000 1.239 279 L HN 0.137 nan 8.230 nan 0.000 0.551 280 P HA -0.216 nan 4.420 nan 0.000 0.215 280 P C 1.680 178.960 177.300 -0.034 0.000 1.153 280 P CA 1.296 64.400 63.100 0.007 0.000 0.853 280 P CB 0.578 32.325 31.700 0.078 0.000 0.788 281 L N -0.693 120.481 121.223 -0.082 0.000 1.976 281 L HA -0.129 4.209 4.340 -0.003 0.000 0.209 281 L C 2.736 179.547 176.870 -0.099 0.000 1.071 281 L CA 1.566 56.361 54.840 -0.075 0.000 0.746 281 L CB -0.698 41.306 42.059 -0.091 0.000 0.890 281 L HN -0.221 nan 8.230 nan 0.000 0.432 282 I N -0.747 119.741 120.570 -0.137 0.000 2.264 282 I HA -0.311 3.857 4.170 -0.003 0.000 0.248 282 I C 2.311 178.306 176.117 -0.203 0.000 1.111 282 I CA 1.699 62.900 61.300 -0.165 0.000 1.382 282 I CB -0.538 37.339 38.000 -0.205 0.000 1.060 282 I HN 0.341 nan 8.210 nan 0.000 0.418 283 T N -0.015 114.412 114.554 -0.213 0.000 2.708 283 T HA -0.153 4.195 4.350 -0.003 0.000 0.266 283 T C 1.796 176.291 174.700 -0.342 0.000 1.037 283 T CA 1.109 63.007 62.100 -0.336 0.000 1.146 283 T CB -0.229 68.488 68.868 -0.251 0.000 0.865 283 T HN 0.314 nan 8.240 nan 0.000 0.435 284 E N 1.372 121.515 120.200 -0.094 0.000 2.118 284 E HA -0.098 4.250 4.350 -0.003 0.000 0.195 284 E C 2.587 179.173 176.600 -0.024 0.000 0.992 284 E CA 1.003 57.424 56.400 0.035 0.000 0.804 284 E CB -0.371 29.362 29.700 0.055 0.000 0.741 284 E HN 0.417 nan 8.360 nan 0.000 0.458 285 S N 0.563 116.213 115.700 -0.083 0.000 2.368 285 S HA -0.121 4.347 4.470 -0.003 0.000 0.225 285 S C 2.291 176.830 174.600 -0.102 0.000 1.030 285 S CA 1.109 59.266 58.200 -0.072 0.000 0.999 285 S CB -0.239 62.934 63.200 -0.044 0.000 0.844 285 S HN 0.064 nan 8.310 nan 0.000 0.459 286 V N 1.216 120.999 119.914 -0.217 0.000 2.261 286 V HA -0.170 3.948 4.120 -0.003 0.000 0.246 286 V C 1.873 177.604 176.094 -0.605 0.000 1.047 286 V CA 1.758 63.805 62.300 -0.422 0.000 1.015 286 V CB -0.868 30.573 31.823 -0.636 0.000 0.642 286 V HN 0.500 nan 8.190 nan 0.000 0.446 287 F N 0.352 120.069 119.950 -0.388 0.000 2.216 287 F HA -0.169 4.356 4.527 -0.003 0.000 0.300 287 F C 2.483 178.216 175.800 -0.112 0.000 1.085 287 F CA 0.733 58.584 58.000 -0.249 0.000 1.326 287 F CB -0.385 38.559 39.000 -0.093 0.000 1.027 287 F HN 0.153 nan 8.300 nan 0.000 0.497 288 A N 0.587 123.453 122.820 0.076 0.000 1.933 288 A HA -0.179 4.140 4.320 -0.003 0.000 0.218 288 A C 2.207 179.822 177.584 0.051 0.000 1.175 288 A CA 1.273 53.342 52.037 0.053 0.000 0.628 288 A CB -0.559 18.449 19.000 0.014 0.000 0.814 288 A HN 0.278 nan 8.150 nan 0.000 0.444 289 R N -1.465 119.033 120.500 -0.003 0.000 2.081 289 R HA -0.124 4.214 4.340 -0.003 0.000 0.235 289 R C 2.060 178.499 176.300 0.233 0.000 1.131 289 R CA 1.704 57.829 56.100 0.041 0.000 0.960 289 R CB -0.577 29.698 30.300 -0.041 0.000 0.856 289 R HN 0.773 nan 8.270 nan 0.000 0.436 290 Y N 0.391 120.779 120.300 0.146 0.000 2.224 290 Y HA -0.192 4.356 4.550 -0.003 0.000 0.289 290 Y C 2.439 178.477 175.900 0.231 0.000 1.146 290 Y CA 0.344 58.567 58.100 0.205 0.000 1.182 290 Y CB -0.105 38.511 38.460 0.260 0.000 0.983 290 Y HN 0.077 nan 8.280 nan 0.000 0.524 291 I N 0.065 120.805 120.570 0.282 0.000 2.676 291 I HA -0.250 3.918 4.170 -0.003 0.000 0.259 291 I C 2.454 178.689 176.117 0.197 0.000 1.194 291 I CA 1.238 62.630 61.300 0.155 0.000 1.473 291 I CB -0.059 37.963 38.000 0.037 0.000 1.096 291 I HN 0.183 nan 8.210 nan 0.000 0.443 292 S N -1.238 114.566 115.700 0.173 0.000 2.428 292 S HA -0.148 4.320 4.470 -0.003 0.000 0.230 292 S C 1.889 176.574 174.600 0.142 0.000 1.014 292 S CA 1.416 59.694 58.200 0.129 0.000 0.957 292 S CB -0.652 62.598 63.200 0.082 0.000 0.784 292 S HN 0.364 nan 8.310 nan 0.000 0.499 293 T N 0.906 115.575 114.554 0.192 0.000 2.881 293 T HA -0.022 4.326 4.350 -0.003 0.000 0.270 293 T C 0.221 174.969 174.700 0.080 0.000 1.068 293 T CA 1.059 63.240 62.100 0.136 0.000 1.131 293 T CB -0.511 68.454 68.868 0.162 0.000 0.871 293 T HN 0.562 nan 8.240 nan 0.000 0.479 294 Y N 1.640 121.962 120.300 0.036 0.000 2.871 294 Y HA 0.236 4.784 4.550 -0.003 0.000 0.378 294 Y C 1.569 177.480 175.900 0.018 0.000 1.069 294 Y CA -0.596 57.518 58.100 0.022 0.000 1.662 294 Y CB -0.324 38.151 38.460 0.025 0.000 1.561 294 Y HN 0.019 nan 8.280 nan 0.000 0.483 295 K N 0.669 121.122 120.400 0.089 0.000 2.044 295 K HA -0.201 4.117 4.320 -0.003 0.000 0.210 295 K C 1.379 178.007 176.600 0.047 0.000 1.049 295 K CA 2.262 58.586 56.287 0.061 0.000 0.927 295 K CB -0.085 32.434 32.500 0.032 0.000 0.713 295 K HN 0.236 nan 8.250 nan 0.000 0.443 296 D N 0.518 120.930 120.400 0.020 0.000 2.104 296 D HA -0.155 4.483 4.640 -0.003 0.000 0.194 296 D C 1.824 178.146 176.300 0.036 0.000 0.994 296 D CA 1.338 55.346 54.000 0.014 0.000 0.830 296 D CB -0.164 40.629 40.800 -0.013 0.000 0.959 296 D HN 0.447 nan 8.370 nan 0.000 0.452 297 E N 0.388 120.626 120.200 0.065 0.000 2.077 297 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 297 E C 2.271 178.918 176.600 0.080 0.000 0.989 297 E CA 0.552 57.007 56.400 0.092 0.000 0.800 297 E CB 0.040 29.847 29.700 0.178 0.000 0.746 297 E HN 0.227 nan 8.360 nan 0.000 0.452 298 R N 0.422 120.976 120.500 0.090 0.000 2.081 298 R HA -0.122 4.216 4.340 -0.003 0.000 0.235 298 R C 2.481 178.807 176.300 0.044 0.000 1.131 298 R CA 1.089 57.229 56.100 0.066 0.000 0.960 298 R CB -0.419 29.925 30.300 0.073 0.000 0.856 298 R HN 0.060 nan 8.270 nan 0.000 0.436 299 V N 1.710 121.648 119.914 0.040 0.000 2.282 299 V HA -0.315 3.804 4.120 -0.003 0.000 0.249 299 V C 2.188 178.297 176.094 0.024 0.000 1.057 299 V CA 1.891 64.208 62.300 0.028 0.000 1.032 299 V CB -0.430 31.407 31.823 0.023 0.000 0.645 299 V HN 0.351 nan 8.190 nan 0.000 0.447 300 K N 0.216 120.632 120.400 0.026 0.000 2.032 300 K HA -0.163 4.155 4.320 -0.003 0.000 0.209 300 K C 2.296 178.909 176.600 0.022 0.000 1.048 300 K CA 1.595 57.895 56.287 0.023 0.000 0.927 300 K CB -0.476 32.038 32.500 0.024 0.000 0.712 300 K HN 0.486 nan 8.250 nan 0.000 0.441 301 A N 1.609 124.445 122.820 0.026 0.000 1.969 301 A HA -0.173 4.146 4.320 -0.003 0.000 0.218 301 A C 2.212 179.807 177.584 0.018 0.000 1.169 301 A CA 1.980 54.030 52.037 0.022 0.000 0.635 301 A CB -0.693 18.321 19.000 0.024 0.000 0.810 301 A HN 0.415 nan 8.150 nan 0.000 0.445 302 S N 0.026 115.738 115.700 0.019 0.000 2.419 302 S HA -0.194 4.274 4.470 -0.003 0.000 0.235 302 S C 1.636 176.244 174.600 0.013 0.000 1.019 302 S CA 1.701 59.911 58.200 0.016 0.000 0.982 302 S CB -0.325 62.886 63.200 0.018 0.000 0.789 302 S HN 0.632 nan 8.310 nan 0.000 0.490 303 K N -0.014 120.393 120.400 0.013 0.000 2.400 303 K HA 0.289 4.608 4.320 -0.003 0.000 0.194 303 K C 1.420 178.026 176.600 0.009 0.000 1.033 303 K CA 0.449 56.743 56.287 0.011 0.000 1.021 303 K CB 0.287 32.793 32.500 0.010 0.000 0.808 303 K HN 0.274 nan 8.250 nan 0.000 0.505 304 V N 0.690 120.610 119.914 0.010 0.000 2.908 304 V HA 0.120 4.238 4.120 -0.003 0.000 0.240 304 V C 0.572 176.670 176.094 0.008 0.000 1.117 304 V CA 0.252 62.557 62.300 0.009 0.000 1.133 304 V CB 0.289 32.118 31.823 0.009 0.000 0.857 304 V HN 0.102 nan 8.190 nan 0.000 0.478 305 L N 0.665 121.893 121.223 0.008 0.000 2.312 305 L HA 0.473 4.811 4.340 -0.003 0.000 0.281 305 L C -0.023 176.851 176.870 0.007 0.000 1.070 305 L CA 0.117 54.961 54.840 0.007 0.000 0.805 305 L CB 1.505 43.568 42.059 0.007 0.000 1.174 305 L HN 0.131 nan 8.230 nan 0.000 0.434 306 S N 0.595 116.298 115.700 0.006 0.000 2.651 306 S HA 0.835 5.303 4.470 -0.003 0.000 0.291 306 S C 0.169 174.774 174.600 0.007 0.000 1.141 306 S CA -0.548 57.656 58.200 0.006 0.000 1.027 306 S CB 1.999 65.203 63.200 0.006 0.000 1.043 306 S HN 0.814 nan 8.310 nan 0.000 0.530 307 G N 0.483 109.287 108.800 0.007 0.000 2.866 307 G HA2 0.729 4.688 3.960 -0.003 0.000 0.289 307 G HA3 0.729 4.688 3.960 -0.003 0.000 0.289 307 G C -3.131 171.774 174.900 0.008 0.000 1.396 307 G CA -1.157 43.948 45.100 0.008 0.000 0.848 307 G HN 0.540 nan 8.290 nan 0.000 0.515 308 P HA 0.578 nan 4.420 nan 0.000 0.277 308 P C -0.357 176.950 177.300 0.011 0.000 1.240 308 P CA -0.267 62.839 63.100 0.010 0.000 0.798 308 P CB 1.256 32.964 31.700 0.013 0.000 0.979 309 A N 2.114 124.941 122.820 0.011 0.000 2.327 309 A HA 0.552 4.870 4.320 -0.003 0.000 0.283 309 A C -0.263 177.332 177.584 0.018 0.000 1.127 309 A CA -0.728 51.317 52.037 0.012 0.000 0.810 309 A CB 0.003 19.009 19.000 0.010 0.000 1.066 309 A HN 0.546 nan 8.150 nan 0.000 0.492 310 L N 2.260 123.496 121.223 0.021 0.000 2.262 310 L HA 0.465 4.803 4.340 -0.003 0.000 0.288 310 L C -1.246 175.651 176.870 0.046 0.000 1.035 310 L CA -0.690 54.171 54.840 0.034 0.000 0.820 310 L CB 0.888 42.961 42.059 0.024 0.000 1.204 310 L HN 0.776 nan 8.230 nan 0.000 0.424 311 D N 2.109 122.545 120.400 0.059 0.000 2.473 311 D HA 0.245 4.883 4.640 -0.003 0.000 0.253 311 D C -0.685 175.678 176.300 0.106 0.000 1.233 311 D CA -0.397 53.644 54.000 0.068 0.000 0.908 311 D CB 1.236 42.053 40.800 0.029 0.000 1.170 311 D HN 0.218 nan 8.370 nan 0.000 0.558 312 F N 2.073 122.010 119.950 -0.021 0.000 2.466 312 F HA 0.272 4.797 4.527 -0.003 0.000 0.363 312 F C 0.705 176.491 175.800 -0.023 0.000 1.109 312 F CA -0.350 57.636 58.000 -0.024 0.000 1.161 312 F CB 1.069 40.052 39.000 -0.028 0.000 1.117 312 F HN 0.341 nan 8.300 nan 0.000 0.539 313 S N 3.628 119.027 115.700 -0.502 0.000 2.575 313 S HA 0.235 4.704 4.470 -0.003 0.000 0.215 313 S C 0.947 175.149 174.600 -0.664 0.000 0.966 313 S CA 0.194 58.119 58.200 -0.458 0.000 0.911 313 S CB -0.157 62.907 63.200 -0.226 0.000 0.780 313 S HN 0.837 nan 8.310 nan 0.000 0.514 314 G N 0.882 108.863 108.800 -1.365 0.000 2.642 314 G HA2 0.468 4.427 3.960 -0.003 0.000 0.291 314 G HA3 0.468 4.427 3.960 -0.003 0.000 0.291 314 G C -1.376 173.189 174.900 -0.559 0.000 1.345 314 G CA -0.574 44.016 45.100 -0.850 0.000 1.043 314 G HN 0.200 nan 8.290 nan 0.000 0.528 315 D N -1.035 119.298 120.400 -0.112 0.000 2.313 315 D HA 0.263 4.901 4.640 -0.003 0.000 0.239 315 D C 1.368 177.793 176.300 0.208 0.000 1.142 315 D CA -0.360 53.660 54.000 0.033 0.000 0.847 315 D CB 1.151 41.955 40.800 0.006 0.000 1.082 315 D HN 0.260 nan 8.370 nan 0.000 0.480 316 K N 2.738 123.283 120.400 0.241 0.000 2.020 316 K HA -0.217 4.102 4.320 -0.003 0.000 0.212 316 K C 1.688 178.339 176.600 0.085 0.000 1.050 316 K CA 1.114 57.520 56.287 0.198 0.000 0.929 316 K CB 0.052 32.625 32.500 0.123 0.000 0.714 316 K HN 0.380 nan 8.250 nan 0.000 0.443 317 K N 1.280 121.714 120.400 0.056 0.000 2.097 317 K HA -0.211 4.107 4.320 -0.003 0.000 0.206 317 K C 2.087 178.706 176.600 0.031 0.000 1.049 317 K CA 1.914 58.219 56.287 0.030 0.000 0.933 317 K CB 0.069 32.580 32.500 0.019 0.000 0.717 317 K HN 0.320 nan 8.250 nan 0.000 0.442 318 E N -0.393 119.828 120.200 0.035 0.000 2.230 318 E HA -0.070 4.278 4.350 -0.003 0.000 0.192 318 E C 1.711 178.317 176.600 0.011 0.000 0.987 318 E CA 0.528 56.937 56.400 0.014 0.000 0.841 318 E CB 0.088 29.792 29.700 0.007 0.000 0.783 318 E HN 0.008 nan 8.360 nan 0.000 0.481 319 V N 1.589 121.532 119.914 0.050 0.000 2.453 319 V HA -0.194 3.924 4.120 -0.003 0.000 0.247 319 V C 2.381 178.465 176.094 -0.017 0.000 1.048 319 V CA 1.347 63.662 62.300 0.024 0.000 1.049 319 V CB -0.369 31.505 31.823 0.086 0.000 0.672 319 V HN 0.308 nan 8.190 nan 0.000 0.457 320 I N 0.400 120.979 120.570 0.015 0.000 2.194 320 I HA -0.285 3.883 4.170 -0.003 0.000 0.246 320 I C 2.613 178.815 176.117 0.142 0.000 1.093 320 I CA 2.000 63.354 61.300 0.090 0.000 1.355 320 I CB -0.306 37.732 38.000 0.064 0.000 1.046 320 I HN 0.370 nan 8.210 nan 0.000 0.413 321 E N 1.451 121.673 120.200 0.036 0.000 2.150 321 E HA -0.188 4.161 4.350 -0.003 0.000 0.193 321 E C 2.005 178.486 176.600 -0.199 0.000 0.985 321 E CA 1.469 57.829 56.400 -0.067 0.000 0.814 321 E CB -0.025 29.634 29.700 -0.068 0.000 0.752 321 E HN 0.301 nan 8.360 nan 0.000 0.466 322 K N -0.033 120.271 120.400 -0.160 0.000 2.026 322 K HA -0.068 4.250 4.320 -0.003 0.000 0.208 322 K C 2.226 178.662 176.600 -0.273 0.000 1.048 322 K CA 1.600 57.755 56.287 -0.219 0.000 0.929 322 K CB -0.252 32.151 32.500 -0.162 0.000 0.713 322 K HN 0.198 nan 8.250 nan 0.000 0.439 323 I N 0.780 121.225 120.570 -0.209 0.000 2.163 323 I HA -0.314 3.854 4.170 -0.003 0.000 0.243 323 I C 2.694 178.610 176.117 -0.336 0.000 1.085 323 I CA 1.162 62.331 61.300 -0.218 0.000 1.347 323 I CB -0.291 37.701 38.000 -0.013 0.000 1.044 323 I HN 0.178 nan 8.210 nan 0.000 0.408 324 R N 1.461 121.619 120.500 -0.569 0.000 2.094 324 R HA -0.233 4.106 4.340 -0.003 0.000 0.239 324 R C 2.324 178.251 176.300 -0.622 0.000 1.137 324 R CA 1.883 57.300 56.100 -1.137 0.000 0.943 324 R CB -0.142 29.395 30.300 -1.271 0.000 0.850 324 R HN 0.305 nan 8.270 nan 0.000 0.433 325 K N -0.456 119.613 120.400 -0.553 0.000 2.063 325 K HA -0.133 4.185 4.320 -0.003 0.000 0.208 325 K C 2.055 178.570 176.600 -0.142 0.000 1.048 325 K CA 1.453 57.382 56.287 -0.596 0.000 0.928 325 K CB -0.142 31.849 32.500 -0.848 0.000 0.713 325 K HN 0.252 nan 8.250 nan 0.000 0.442 326 A N 1.230 123.937 122.820 -0.190 0.000 1.930 326 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 326 A C 2.040 179.799 177.584 0.292 0.000 1.175 326 A CA 0.953 52.943 52.037 -0.079 0.000 0.627 326 A CB -0.396 18.330 19.000 -0.456 0.000 0.815 326 A HN 0.216 nan 8.150 nan 0.000 0.443 327 L N -1.655 119.716 121.223 0.246 0.000 1.994 327 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 327 L C 2.269 179.297 176.870 0.263 0.000 1.071 327 L CA 2.287 57.343 54.840 0.360 0.000 0.745 327 L CB -1.064 41.103 42.059 0.180 0.000 0.892 327 L HN 0.484 nan 8.230 nan 0.000 0.431 328 Y N -0.750 119.583 120.300 0.055 0.000 2.145 328 Y HA -0.314 4.234 4.550 -0.003 0.000 0.286 328 Y C 2.456 178.456 175.900 0.167 0.000 1.145 328 Y CA 1.971 60.099 58.100 0.047 0.000 1.148 328 Y CB -0.744 37.779 38.460 0.105 0.000 0.981 328 Y HN 0.325 nan 8.280 nan 0.000 0.507 329 F N -0.074 119.986 119.950 0.185 0.000 2.095 329 F HA -0.270 4.256 4.527 -0.003 0.000 0.298 329 F C 2.411 178.246 175.800 0.059 0.000 1.104 329 F CA 2.162 60.219 58.000 0.095 0.000 1.232 329 F CB -0.499 38.581 39.000 0.133 0.000 0.987 329 F HN -0.056 nan 8.300 nan 0.000 0.475 330 S N 0.148 116.091 115.700 0.404 0.000 2.383 330 S HA -0.151 4.317 4.470 -0.003 0.000 0.227 330 S C 1.846 176.510 174.600 0.107 0.000 1.026 330 S CA 1.103 59.480 58.200 0.295 0.000 0.981 330 S CB -0.271 63.157 63.200 0.379 0.000 0.818 330 S HN 0.365 nan 8.310 nan 0.000 0.472 331 K N 0.912 121.347 120.400 0.058 0.000 2.063 331 K HA -0.032 4.286 4.320 -0.003 0.000 0.208 331 K C 1.933 178.602 176.600 0.115 0.000 1.048 331 K CA 1.243 57.570 56.287 0.067 0.000 0.928 331 K CB -0.372 32.022 32.500 -0.178 0.000 0.713 331 K HN 0.336 nan 8.250 nan 0.000 0.442 332 I N 0.788 121.309 120.570 -0.081 0.000 2.179 332 I HA -0.313 3.855 4.170 -0.003 0.000 0.242 332 I C 2.321 178.387 176.117 -0.085 0.000 1.088 332 I CA 0.916 62.172 61.300 -0.074 0.000 1.357 332 I CB -0.237 37.665 38.000 -0.163 0.000 1.051 332 I HN 0.165 nan 8.210 nan 0.000 0.409 333 M N -0.038 119.484 119.600 -0.130 0.000 2.082 333 M HA -0.238 4.240 4.480 -0.003 0.000 0.258 333 M C 2.589 178.792 176.300 -0.161 0.000 1.069 333 M CA 1.777 57.018 55.300 -0.100 0.000 1.102 333 M CB -1.615 30.978 32.600 -0.011 0.000 1.336 333 M HN 0.217 nan 8.290 nan 0.000 0.404 334 S N -0.815 114.866 115.700 -0.032 0.000 2.355 334 S HA -0.127 4.341 4.470 -0.003 0.000 0.222 334 S C 1.958 176.568 174.600 0.018 0.000 1.031 334 S CA 0.961 59.135 58.200 -0.043 0.000 0.993 334 S CB -0.216 62.995 63.200 0.019 0.000 0.859 334 S HN 0.391 nan 8.310 nan 0.000 0.453 335 Y N 1.869 122.186 120.300 0.029 0.000 2.181 335 Y HA 0.045 4.593 4.550 -0.003 0.000 0.288 335 Y C 2.737 178.723 175.900 0.143 0.000 1.146 335 Y CA 0.617 58.815 58.100 0.163 0.000 1.164 335 Y CB -1.126 37.462 38.460 0.214 0.000 0.982 335 Y HN 0.343 nan 8.280 nan 0.000 0.515 336 A N 0.060 122.941 122.820 0.101 0.000 1.892 336 A HA -0.335 3.984 4.320 -0.003 0.000 0.218 336 A C 2.141 179.715 177.584 -0.016 0.000 1.188 336 A CA 2.274 54.295 52.037 -0.026 0.000 0.631 336 A CB -0.886 18.048 19.000 -0.109 0.000 0.822 336 A HN 0.558 nan 8.150 nan 0.000 0.447 337 Q N -1.083 118.626 119.800 -0.151 0.000 2.050 337 Q HA -0.097 4.241 4.340 -0.003 0.000 0.202 337 Q C 2.294 178.256 176.000 -0.064 0.000 0.980 337 Q CA 1.299 56.983 55.803 -0.198 0.000 0.840 337 Q CB -0.504 28.000 28.738 -0.390 0.000 0.898 337 Q HN 0.700 nan 8.270 nan 0.000 0.424 338 G N -0.032 108.738 108.800 -0.050 0.000 2.446 338 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.217 338 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.217 338 G C 1.027 175.899 174.900 -0.047 0.000 1.168 338 G CA 0.633 45.688 45.100 -0.075 0.000 0.771 338 G HN 0.236 nan 8.290 nan 0.000 0.551 339 F N 1.596 121.582 119.950 0.060 0.000 2.293 339 F HA 0.135 4.660 4.527 -0.003 0.000 0.300 339 F C 2.954 178.749 175.800 -0.008 0.000 1.086 339 F CA 0.790 58.837 58.000 0.078 0.000 1.375 339 F CB -0.039 39.073 39.000 0.187 0.000 1.045 339 F HN 0.238 nan 8.300 nan 0.000 0.516 340 A N -0.538 122.363 122.820 0.135 0.000 1.969 340 A HA -0.232 4.087 4.320 -0.003 0.000 0.218 340 A C 2.136 179.751 177.584 0.051 0.000 1.169 340 A CA 1.588 53.660 52.037 0.060 0.000 0.635 340 A CB -0.778 18.254 19.000 0.053 0.000 0.810 340 A HN 0.460 nan 8.150 nan 0.000 0.445 341 Q N -0.196 119.640 119.800 0.060 0.000 2.046 341 Q HA -0.118 4.221 4.340 -0.003 0.000 0.200 341 Q C 1.909 177.990 176.000 0.135 0.000 0.975 341 Q CA 1.563 57.424 55.803 0.097 0.000 0.836 341 Q CB -0.298 28.499 28.738 0.099 0.000 0.896 341 Q HN 0.632 nan 8.270 nan 0.000 0.428 342 L N 0.345 121.644 121.223 0.126 0.000 2.081 342 L HA -0.225 4.113 4.340 -0.003 0.000 0.212 342 L C 2.822 179.816 176.870 0.206 0.000 1.080 342 L CA 1.597 56.543 54.840 0.177 0.000 0.754 342 L CB -0.432 41.701 42.059 0.123 0.000 0.893 342 L HN 0.269 nan 8.230 nan 0.000 0.433 343 R N 0.445 120.988 120.500 0.072 0.000 2.066 343 R HA -0.208 4.130 4.340 -0.003 0.000 0.232 343 R C 2.353 178.685 176.300 0.053 0.000 1.131 343 R CA 1.624 57.730 56.100 0.010 0.000 0.955 343 R CB -0.019 30.170 30.300 -0.185 0.000 0.851 343 R HN 0.039 nan 8.270 nan 0.000 0.432 344 K N -0.010 120.402 120.400 0.020 0.000 2.097 344 K HA -0.013 4.305 4.320 -0.003 0.000 0.205 344 K C 1.791 178.336 176.600 -0.092 0.000 1.050 344 K CA 1.384 57.659 56.287 -0.020 0.000 0.938 344 K CB -0.146 32.355 32.500 0.001 0.000 0.718 344 K HN 0.299 nan 8.250 nan 0.000 0.442 345 A N -0.206 122.568 122.820 -0.077 0.000 1.902 345 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 345 A C 2.232 179.665 177.584 -0.252 0.000 1.181 345 A CA 2.169 54.075 52.037 -0.219 0.000 0.623 345 A CB -1.085 17.626 19.000 -0.481 0.000 0.818 345 A HN 0.371 nan 8.150 nan 0.000 0.443 346 S N -0.756 114.910 115.700 -0.057 0.000 2.370 346 S HA -0.234 4.234 4.470 -0.003 0.000 0.226 346 S C 2.081 176.613 174.600 -0.115 0.000 1.033 346 S CA 1.801 60.008 58.200 0.011 0.000 1.011 346 S CB -0.340 62.955 63.200 0.157 0.000 0.852 346 S HN 0.695 nan 8.310 nan 0.000 0.457 347 E N 0.137 120.269 120.200 -0.113 0.000 2.047 347 E HA -0.205 4.144 4.350 -0.003 0.000 0.191 347 E C 2.050 178.480 176.600 -0.282 0.000 0.987 347 E CA 1.486 57.800 56.400 -0.144 0.000 0.799 347 E CB -0.315 29.329 29.700 -0.092 0.000 0.752 347 E HN 0.551 nan 8.360 nan 0.000 0.449 348 E N -0.047 119.891 120.200 -0.437 0.000 2.077 348 E HA -0.166 4.183 4.350 -0.003 0.000 0.193 348 E C 1.169 177.240 176.600 -0.882 0.000 0.989 348 E CA 1.580 57.552 56.400 -0.713 0.000 0.800 348 E CB -0.279 28.815 29.700 -1.010 0.000 0.746 348 E HN 0.368 nan 8.360 nan 0.000 0.452 349 F N 0.457 120.001 119.950 -0.678 0.000 2.653 349 F HA 0.240 4.764 4.527 -0.003 0.000 0.304 349 F C -0.049 175.249 175.800 -0.838 0.000 1.092 349 F CA -0.072 57.364 58.000 -0.940 0.000 1.279 349 F CB 0.519 38.402 39.000 -1.863 0.000 1.044 349 F HN -0.172 nan 8.300 nan 0.000 0.564 350 D N -0.580 119.584 120.400 -0.393 0.000 2.723 350 D HA -0.218 4.420 4.640 -0.003 0.000 0.236 350 D C 0.375 176.661 176.300 -0.023 0.000 1.138 350 D CA 0.472 54.371 54.000 -0.168 0.000 0.676 350 D CB -1.325 39.423 40.800 -0.088 0.000 1.069 350 D HN 0.406 nan 8.370 nan 0.000 0.430 351 W N 0.356 121.636 121.300 -0.034 0.000 2.942 351 W HA 0.094 4.752 4.660 -0.004 0.000 0.263 351 W C 1.052 177.491 176.519 -0.133 0.000 1.296 351 W CA 0.243 57.534 57.345 -0.091 0.000 1.504 351 W CB -0.244 29.130 29.460 -0.144 0.000 1.096 351 W HN 0.110 nan 8.180 nan 0.000 0.639 352 D N 1.001 121.450 120.400 0.081 0.000 2.740 352 D HA -0.200 4.438 4.640 -0.003 0.000 0.231 352 D C -0.115 176.080 176.300 -0.175 0.000 1.194 352 D CA 0.452 54.429 54.000 -0.039 0.000 0.673 352 D CB -1.096 39.696 40.800 -0.014 0.000 0.995 352 D HN 0.003 nan 8.370 nan 0.000 0.411 353 L N 0.900 121.956 121.223 -0.280 0.000 2.453 353 L HA 0.266 4.604 4.340 -0.003 0.000 0.272 353 L C -1.402 174.984 176.870 -0.807 0.000 1.182 353 L CA -1.339 53.215 54.840 -0.476 0.000 0.858 353 L CB 0.292 42.123 42.059 -0.381 0.000 1.120 353 L HN 0.147 nan 8.230 nan 0.000 0.474 354 P HA 0.124 nan 4.420 nan 0.000 0.251 354 P C -0.102 176.914 177.300 -0.474 0.000 1.718 354 P CA -0.258 62.559 63.100 -0.473 0.000 1.119 354 P CB 0.106 31.641 31.700 -0.275 0.000 1.762 355 Y N 1.627 121.723 120.300 -0.341 0.000 2.128 355 Y HA -0.183 4.365 4.550 -0.002 0.000 0.284 355 Y C 2.782 178.346 175.900 -0.559 0.000 1.154 355 Y CA 1.564 59.326 58.100 -0.564 0.000 1.149 355 Y CB -1.237 36.553 38.460 -1.117 0.000 0.976 355 Y HN 0.279 nan 8.280 nan 0.000 0.505 356 G N -0.765 107.865 108.800 -0.284 0.000 2.422 356 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.218 356 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.218 356 G C 1.635 176.516 174.900 -0.031 0.000 1.146 356 G CA 1.569 46.671 45.100 0.003 0.000 0.769 356 G HN 0.338 nan 8.290 nan 0.000 0.547 357 T N 1.247 115.736 114.554 -0.108 0.000 2.857 357 T HA 0.021 4.369 4.350 -0.003 0.000 0.266 357 T C 2.392 176.972 174.700 -0.200 0.000 1.048 357 T CA 0.700 62.728 62.100 -0.121 0.000 1.139 357 T CB -0.097 68.692 68.868 -0.131 0.000 0.874 357 T HN 0.250 nan 8.240 nan 0.000 0.455 358 I N 1.739 122.133 120.570 -0.293 0.000 2.118 358 I HA -0.252 3.916 4.170 -0.003 0.000 0.241 358 I C 2.971 178.732 176.117 -0.593 0.000 1.070 358 I CA 1.358 62.322 61.300 -0.560 0.000 1.327 358 I CB -0.600 37.041 38.000 -0.598 0.000 1.034 358 I HN 0.192 nan 8.210 nan 0.000 0.405 359 A N 0.131 122.870 122.820 -0.136 0.000 1.892 359 A HA -0.329 3.990 4.320 -0.003 0.000 0.218 359 A C 2.262 179.880 177.584 0.057 0.000 1.188 359 A CA 2.119 54.212 52.037 0.094 0.000 0.631 359 A CB -0.848 18.235 19.000 0.139 0.000 0.822 359 A HN 0.519 nan 8.150 nan 0.000 0.447 360 Q N -0.627 119.171 119.800 -0.003 0.000 2.096 360 Q HA -0.168 4.171 4.340 -0.003 0.000 0.204 360 Q C 2.016 178.035 176.000 0.032 0.000 0.982 360 Q CA 1.844 57.659 55.803 0.020 0.000 0.850 360 Q CB -0.486 28.251 28.738 -0.001 0.000 0.901 360 Q HN 0.969 nan 8.270 nan 0.000 0.422 361 I N -3.752 116.793 120.570 -0.041 0.000 3.291 361 I HA -0.042 4.126 4.170 -0.003 0.000 0.279 361 I C 0.760 176.987 176.117 0.184 0.000 1.294 361 I CA 0.308 61.611 61.300 0.005 0.000 1.428 361 I CB -0.098 37.860 38.000 -0.069 0.000 1.070 361 I HN 0.131 nan 8.210 nan 0.000 0.478 362 W N 1.925 123.278 121.300 0.089 0.000 3.290 362 W HA 0.272 4.930 4.660 -0.002 0.000 0.287 362 W C 2.056 178.654 176.519 0.131 0.000 1.288 362 W CA -0.421 57.001 57.345 0.128 0.000 1.725 362 W CB -0.620 28.974 29.460 0.223 0.000 1.103 362 W HN 0.179 nan 8.180 nan 0.000 0.670 363 R N 0.337 121.009 120.500 0.287 0.000 2.189 363 R HA 0.207 4.545 4.340 -0.003 0.000 0.218 363 R C 0.809 177.209 176.300 0.166 0.000 1.074 363 R CA 0.993 57.218 56.100 0.207 0.000 0.991 363 R CB 0.066 30.450 30.300 0.140 0.000 0.883 363 R HN -0.078 nan 8.270 nan 0.000 0.457 364 A N -2.011 120.895 122.820 0.143 0.000 2.609 364 A HA 0.584 4.902 4.320 -0.003 0.000 0.291 364 A C 0.475 178.090 177.584 0.051 0.000 1.096 364 A CA -0.171 51.918 52.037 0.086 0.000 0.684 364 A CB 1.159 20.198 19.000 0.065 0.000 1.282 364 A HN 0.146 nan 8.150 nan 0.000 0.412 365 G N -1.093 107.697 108.800 -0.016 0.000 2.708 365 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.229 365 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.229 365 G C 1.285 176.112 174.900 -0.121 0.000 1.236 365 G CA 0.879 45.940 45.100 -0.064 0.000 0.749 365 G HN 2.509 nan 8.290 nan 0.000 0.515 366 C N 1.255 120.514 119.300 -0.069 0.000 2.563 366 C HA 0.760 5.219 4.460 -0.003 0.000 0.358 366 C C 2.177 177.125 174.990 -0.069 0.000 1.336 366 C CA -0.416 58.535 59.018 -0.111 0.000 2.454 366 C CB 0.060 27.712 27.740 -0.147 0.000 2.448 366 C HN 0.444 nan 8.230 nan 0.000 0.670 367 I N 1.716 122.332 120.570 0.075 0.000 2.394 367 I HA -0.097 4.071 4.170 -0.003 0.000 0.251 367 I C 2.142 178.371 176.117 0.186 0.000 1.136 367 I CA 1.746 63.104 61.300 0.096 0.000 1.425 367 I CB -0.843 37.262 38.000 0.175 0.000 1.079 367 I HN 0.850 nan 8.210 nan 0.000 0.425 368 I N 0.215 120.876 120.570 0.151 0.000 3.749 368 I HA 0.052 4.220 4.170 -0.003 0.000 0.314 368 I C 1.338 177.609 176.117 0.257 0.000 1.267 368 I CA -0.341 61.033 61.300 0.124 0.000 1.169 368 I CB -0.534 37.402 38.000 -0.108 0.000 1.009 368 I HN 0.108 nan 8.210 nan 0.000 0.444 369 R N 2.524 123.160 120.500 0.226 0.000 2.537 369 R HA 0.420 4.758 4.340 -0.003 0.000 0.281 369 R C -0.690 175.782 176.300 0.287 0.000 0.988 369 R CA 0.703 56.946 56.100 0.239 0.000 1.077 369 R CB 0.188 30.573 30.300 0.141 0.000 0.932 369 R HN 0.405 nan 8.270 nan 0.000 0.409 370 A N 2.852 125.856 122.820 0.306 0.000 2.605 370 A HA 0.181 4.499 4.320 -0.003 0.000 0.294 370 A C 0.046 177.818 177.584 0.312 0.000 1.062 370 A CA -0.585 51.651 52.037 0.333 0.000 0.682 370 A CB 1.539 20.808 19.000 0.449 0.000 1.278 370 A HN 0.765 nan 8.150 nan 0.000 0.410 371 E N 0.597 120.965 120.200 0.280 0.000 2.153 371 E HA -0.169 4.179 4.350 -0.003 0.000 0.194 371 E C 1.259 178.017 176.600 0.263 0.000 0.988 371 E CA 2.581 59.116 56.400 0.224 0.000 0.811 371 E CB -0.414 29.390 29.700 0.174 0.000 0.746 371 E HN 0.795 nan 8.360 nan 0.000 0.466 372 F N -0.826 119.197 119.950 0.121 0.000 2.699 372 F HA 0.078 4.603 4.527 -0.002 0.000 0.298 372 F C 1.395 177.239 175.800 0.073 0.000 1.154 372 F CA 0.107 58.169 58.000 0.105 0.000 1.457 372 F CB -0.083 39.060 39.000 0.239 0.000 1.106 372 F HN -0.052 nan 8.300 nan 0.000 0.585 373 L N 0.648 121.797 121.223 -0.123 0.000 2.131 373 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 373 L C 2.723 179.562 176.870 -0.052 0.000 1.092 373 L CA 1.267 56.032 54.840 -0.124 0.000 0.759 373 L CB -0.693 41.455 42.059 0.147 0.000 0.903 373 L HN 0.260 nan 8.230 nan 0.000 0.435 374 Q N 0.219 120.010 119.800 -0.014 0.000 2.124 374 Q HA -0.205 4.133 4.340 -0.003 0.000 0.202 374 Q C 1.916 177.849 176.000 -0.111 0.000 0.977 374 Q CA 1.733 57.516 55.803 -0.033 0.000 0.850 374 Q CB -0.179 28.550 28.738 -0.015 0.000 0.901 374 Q HN 0.465 nan 8.270 nan 0.000 0.429 375 N N -0.331 118.252 118.700 -0.194 0.000 2.166 375 N HA -0.117 4.621 4.740 -0.003 0.000 0.186 375 N C 1.790 177.211 175.510 -0.148 0.000 1.019 375 N CA 1.535 54.373 53.050 -0.353 0.000 0.856 375 N CB -0.106 37.969 38.487 -0.687 0.000 0.993 375 N HN 0.361 nan 8.380 nan 0.000 0.426 376 I N 0.903 121.411 120.570 -0.103 0.000 2.252 376 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 376 I C 2.757 178.810 176.117 -0.107 0.000 1.102 376 I CA 1.260 62.462 61.300 -0.163 0.000 1.385 376 I CB -0.546 37.259 38.000 -0.325 0.000 1.064 376 I HN 0.218 nan 8.210 nan 0.000 0.414 377 T N -1.219 113.325 114.554 -0.016 0.000 2.867 377 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 377 T C 1.550 176.272 174.700 0.037 0.000 1.057 377 T CA 1.603 63.745 62.100 0.071 0.000 1.136 377 T CB -0.314 68.586 68.868 0.052 0.000 0.874 377 T HN 0.209 nan 8.240 nan 0.000 0.466 378 D N 1.666 122.043 120.400 -0.037 0.000 2.117 378 D HA 0.037 4.675 4.640 -0.003 0.000 0.197 378 D C 2.520 178.786 176.300 -0.057 0.000 0.987 378 D CA 1.453 55.423 54.000 -0.051 0.000 0.829 378 D CB -0.746 39.993 40.800 -0.102 0.000 0.961 378 D HN 0.611 nan 8.370 nan 0.000 0.460 379 A N 0.179 122.928 122.820 -0.118 0.000 1.908 379 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 379 A C 2.086 179.524 177.584 -0.243 0.000 1.181 379 A CA 1.075 52.994 52.037 -0.196 0.000 0.627 379 A CB -1.004 17.829 19.000 -0.278 0.000 0.818 379 A HN 0.216 nan 8.150 nan 0.000 0.445 380 F N -0.107 119.828 119.950 -0.025 0.000 2.367 380 F HA -0.079 4.446 4.527 -0.003 0.000 0.298 380 F C 2.032 177.841 175.800 0.015 0.000 1.094 380 F CA 0.731 58.730 58.000 -0.002 0.000 1.409 380 F CB -0.107 38.893 39.000 -0.000 0.000 1.064 380 F HN 0.152 nan 8.300 nan 0.000 0.528 381 D N 0.683 121.175 120.400 0.154 0.000 2.104 381 D HA -0.167 4.471 4.640 -0.003 0.000 0.194 381 D C 2.070 178.411 176.300 0.068 0.000 0.994 381 D CA 1.283 55.337 54.000 0.090 0.000 0.830 381 D CB -0.271 40.559 40.800 0.050 0.000 0.959 381 D HN 0.152 nan 8.370 nan 0.000 0.452 382 K N -0.522 119.904 120.400 0.043 0.000 2.009 382 K HA -0.121 4.197 4.320 -0.003 0.000 0.210 382 K C 0.179 176.810 176.600 0.052 0.000 1.049 382 K CA 1.185 57.492 56.287 0.033 0.000 0.929 382 K CB 0.155 32.661 32.500 0.009 0.000 0.714 382 K HN 0.018 nan 8.250 nan 0.000 0.440 383 D N -1.293 119.151 120.400 0.073 0.000 2.336 383 D HA 0.073 4.711 4.640 -0.003 0.000 0.248 383 D C 0.344 176.765 176.300 0.200 0.000 1.326 383 D CA -0.180 53.881 54.000 0.102 0.000 0.973 383 D CB 1.206 42.046 40.800 0.068 0.000 1.255 383 D HN 0.045 nan 8.370 nan 0.000 0.558 384 S N 2.441 118.263 115.700 0.203 0.000 2.400 384 S HA -0.172 4.297 4.470 -0.003 0.000 0.232 384 S C 1.249 176.029 174.600 0.300 0.000 1.025 384 S CA 0.846 59.205 58.200 0.264 0.000 0.993 384 S CB -0.054 63.241 63.200 0.158 0.000 0.808 384 S HN 0.546 nan 8.310 nan 0.000 0.478 385 E N 0.474 120.798 120.200 0.208 0.000 2.489 385 E HA 0.209 4.557 4.350 -0.003 0.000 0.193 385 E C -0.070 176.617 176.600 0.144 0.000 1.057 385 E CA -0.382 56.119 56.400 0.169 0.000 0.866 385 E CB -0.046 29.723 29.700 0.115 0.000 0.916 385 E HN 0.434 nan 8.360 nan 0.000 0.500 386 L N 1.923 123.252 121.223 0.178 0.000 2.678 386 L HA -0.135 4.203 4.340 -0.003 0.000 0.285 386 L C 0.933 177.862 176.870 0.099 0.000 1.233 386 L CA 0.861 55.767 54.840 0.110 0.000 0.920 386 L CB 0.519 42.588 42.059 0.017 0.000 1.176 386 L HN -0.004 nan 8.230 nan 0.000 0.495 387 E N 2.898 123.138 120.200 0.066 0.000 2.158 387 E HA -0.009 4.339 4.350 -0.003 0.000 0.191 387 E C 0.182 176.820 176.600 0.063 0.000 0.982 387 E CA 0.673 57.111 56.400 0.064 0.000 0.823 387 E CB 0.148 29.898 29.700 0.084 0.000 0.766 387 E HN 0.655 nan 8.360 nan 0.000 0.468 388 N N -0.426 118.302 118.700 0.047 0.000 2.493 388 N HA 0.059 4.797 4.740 -0.003 0.000 0.279 388 N C 0.216 175.673 175.510 -0.087 0.000 1.082 388 N CA -0.134 52.914 53.050 -0.004 0.000 0.963 388 N CB 1.406 39.907 38.487 0.024 0.000 1.627 388 N HN -0.058 nan 8.380 nan 0.000 0.499 389 L N 2.611 123.707 121.223 -0.213 0.000 2.137 389 L HA -0.176 4.162 4.340 -0.003 0.000 0.213 389 L C 2.039 178.762 176.870 -0.245 0.000 1.085 389 L CA 1.306 55.901 54.840 -0.408 0.000 0.760 389 L CB -0.112 41.520 42.059 -0.712 0.000 0.893 389 L HN 0.588 nan 8.230 nan 0.000 0.434 390 L N -0.582 120.569 121.223 -0.119 0.000 2.362 390 L HA -0.165 4.173 4.340 -0.003 0.000 0.219 390 L C 1.916 178.869 176.870 0.138 0.000 1.134 390 L CA 0.746 55.616 54.840 0.050 0.000 0.807 390 L CB -0.308 41.809 42.059 0.097 0.000 0.927 390 L HN 0.363 nan 8.230 nan 0.000 0.447 391 L N -1.034 120.254 121.223 0.108 0.000 2.592 391 L HA 0.097 4.435 4.340 -0.003 0.000 0.227 391 L C 0.403 177.322 176.870 0.083 0.000 1.127 391 L CA -0.176 54.726 54.840 0.103 0.000 0.884 391 L CB -0.246 41.870 42.059 0.095 0.000 1.065 391 L HN 0.118 nan 8.230 nan 0.000 0.457 392 D N -0.417 120.051 120.400 0.113 0.000 2.255 392 D HA 0.011 4.649 4.640 -0.003 0.000 0.249 392 D C 0.870 177.261 176.300 0.153 0.000 1.078 392 D CA -0.317 53.763 54.000 0.133 0.000 0.896 392 D CB 1.124 42.043 40.800 0.199 0.000 1.194 392 D HN -0.064 nan 8.370 nan 0.000 0.429 393 D N 2.005 122.454 120.400 0.082 0.000 2.149 393 D HA -0.218 4.420 4.640 -0.003 0.000 0.198 393 D C 1.371 177.671 176.300 -0.001 0.000 0.990 393 D CA 0.977 55.002 54.000 0.042 0.000 0.839 393 D CB -0.206 40.610 40.800 0.026 0.000 0.948 393 D HN 0.585 nan 8.370 nan 0.000 0.460 394 Y N 0.258 120.460 120.300 -0.163 0.000 2.181 394 Y HA -0.238 4.311 4.550 -0.003 0.000 0.288 394 Y C 1.858 177.523 175.900 -0.391 0.000 1.146 394 Y CA 1.587 59.479 58.100 -0.348 0.000 1.164 394 Y CB -0.442 37.664 38.460 -0.590 0.000 0.982 394 Y HN -0.116 nan 8.280 nan 0.000 0.515 395 F N -1.906 118.022 119.950 -0.037 0.000 2.473 395 F HA -0.048 4.478 4.527 -0.003 0.000 0.294 395 F C 2.224 177.956 175.800 -0.114 0.000 1.103 395 F CA 0.662 58.593 58.000 -0.115 0.000 1.442 395 F CB -0.638 38.353 39.000 -0.015 0.000 1.097 395 F HN -0.174 nan 8.300 nan 0.000 0.547 396 V N 0.510 120.486 119.914 0.104 0.000 2.255 396 V HA -0.361 3.758 4.120 -0.003 0.000 0.247 396 V C 2.070 178.166 176.094 0.003 0.000 1.051 396 V CA 2.482 64.831 62.300 0.081 0.000 1.018 396 V CB -0.583 31.283 31.823 0.071 0.000 0.641 396 V HN 0.301 nan 8.190 nan 0.000 0.445 397 D N -0.373 119.969 120.400 -0.096 0.000 2.097 397 D HA -0.177 4.461 4.640 -0.003 0.000 0.195 397 D C 2.056 178.223 176.300 -0.220 0.000 0.989 397 D CA 1.410 55.321 54.000 -0.149 0.000 0.827 397 D CB -0.096 40.582 40.800 -0.204 0.000 0.966 397 D HN 0.263 nan 8.370 nan 0.000 0.456 398 I N 0.988 121.334 120.570 -0.373 0.000 2.163 398 I HA -0.253 3.915 4.170 -0.003 0.000 0.243 398 I C 2.596 178.561 176.117 -0.253 0.000 1.085 398 I CA 1.876 62.877 61.300 -0.498 0.000 1.347 398 I CB -1.704 35.983 38.000 -0.522 0.000 1.044 398 I HN 0.333 nan 8.210 nan 0.000 0.408 399 T N -0.532 113.975 114.554 -0.077 0.000 2.788 399 T HA -0.229 4.119 4.350 -0.003 0.000 0.268 399 T C 1.884 176.663 174.700 0.131 0.000 1.044 399 T CA 1.534 63.679 62.100 0.075 0.000 1.139 399 T CB -0.333 68.506 68.868 -0.048 0.000 0.867 399 T HN 0.100 nan 8.240 nan 0.000 0.454 400 K N 1.478 121.935 120.400 0.095 0.000 2.032 400 K HA -0.047 4.271 4.320 -0.003 0.000 0.209 400 K C 2.456 179.104 176.600 0.079 0.000 1.048 400 K CA 1.444 57.792 56.287 0.102 0.000 0.927 400 K CB -0.284 32.255 32.500 0.064 0.000 0.712 400 K HN 0.406 nan 8.250 nan 0.000 0.441 401 R N -1.551 118.981 120.500 0.053 0.000 2.210 401 R HA 0.060 4.399 4.340 -0.003 0.000 0.203 401 R C 1.690 178.187 176.300 0.328 0.000 1.010 401 R CA 1.003 57.177 56.100 0.124 0.000 1.008 401 R CB 0.051 30.394 30.300 0.072 0.000 0.923 401 R HN 0.372 nan 8.270 nan 0.000 0.469 402 Y N 0.541 120.851 120.300 0.017 0.000 2.458 402 Y HA -0.016 4.532 4.550 -0.003 0.000 0.254 402 Y C 2.397 178.141 175.900 -0.260 0.000 1.120 402 Y CA -0.301 57.779 58.100 -0.033 0.000 1.282 402 Y CB 0.511 39.045 38.460 0.124 0.000 1.109 402 Y HN 0.132 nan 8.280 nan 0.000 0.526 403 Q N 1.195 120.907 119.800 -0.147 0.000 2.124 403 Q HA -0.238 4.101 4.340 -0.003 0.000 0.202 403 Q C 1.705 177.532 176.000 -0.289 0.000 0.977 403 Q CA 1.739 57.258 55.803 -0.474 0.000 0.850 403 Q CB -0.363 28.219 28.738 -0.260 0.000 0.901 403 Q HN 0.485 nan 8.270 nan 0.000 0.429 404 E N 0.969 121.088 120.200 -0.134 0.000 2.051 404 E HA -0.221 4.128 4.350 -0.003 0.000 0.192 404 E C 1.997 178.512 176.600 -0.141 0.000 0.991 404 E CA 1.184 57.525 56.400 -0.099 0.000 0.799 404 E CB -0.193 29.478 29.700 -0.048 0.000 0.748 404 E HN 0.508 nan 8.360 nan 0.000 0.449 405 A N 0.551 123.269 122.820 -0.170 0.000 1.933 405 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 405 A C 2.392 179.819 177.584 -0.261 0.000 1.175 405 A CA 1.514 53.427 52.037 -0.207 0.000 0.628 405 A CB -0.621 18.230 19.000 -0.247 0.000 0.814 405 A HN 0.226 nan 8.150 nan 0.000 0.444 406 V N -0.035 119.668 119.914 -0.352 0.000 2.295 406 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 406 V C 2.581 178.517 176.094 -0.265 0.000 1.049 406 V CA 2.234 64.297 62.300 -0.394 0.000 1.024 406 V CB -0.896 30.531 31.823 -0.661 0.000 0.648 406 V HN 0.532 nan 8.190 nan 0.000 0.447 407 R N 0.143 120.513 120.500 -0.217 0.000 2.091 407 R HA -0.186 4.152 4.340 -0.003 0.000 0.238 407 R C 2.076 178.317 176.300 -0.098 0.000 1.136 407 R CA 1.885 57.914 56.100 -0.119 0.000 0.959 407 R CB -0.476 29.775 30.300 -0.082 0.000 0.856 407 R HN 0.524 nan 8.270 nan 0.000 0.437 408 D N -0.102 120.229 120.400 -0.114 0.000 2.117 408 D HA -0.098 4.540 4.640 -0.003 0.000 0.198 408 D C 1.965 178.205 176.300 -0.100 0.000 0.982 408 D CA 0.929 54.876 54.000 -0.089 0.000 0.828 408 D CB -0.177 40.573 40.800 -0.084 0.000 0.967 408 D HN -0.004 nan 8.370 nan 0.000 0.464 409 V N 0.581 120.397 119.914 -0.164 0.000 2.307 409 V HA -0.192 3.927 4.120 -0.003 0.000 0.245 409 V C 2.637 178.636 176.094 -0.158 0.000 1.045 409 V CA 0.955 63.130 62.300 -0.207 0.000 1.024 409 V CB -0.383 31.214 31.823 -0.377 0.000 0.651 409 V HN 0.052 nan 8.190 nan 0.000 0.449 410 V N -0.260 119.574 119.914 -0.133 0.000 2.287 410 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 410 V C 2.603 178.684 176.094 -0.022 0.000 1.053 410 V CA 2.490 64.760 62.300 -0.050 0.000 1.027 410 V CB -0.705 31.109 31.823 -0.015 0.000 0.646 410 V HN 0.548 nan 8.190 nan 0.000 0.447 411 S N -0.261 115.422 115.700 -0.028 0.000 2.359 411 S HA -0.202 4.266 4.470 -0.003 0.000 0.224 411 S C 1.860 176.458 174.600 -0.003 0.000 1.035 411 S CA 1.940 60.133 58.200 -0.011 0.000 1.018 411 S CB -0.452 62.740 63.200 -0.013 0.000 0.876 411 S HN 0.449 nan 8.310 nan 0.000 0.448 412 L N 1.841 123.058 121.223 -0.011 0.000 1.970 412 L HA -0.124 4.214 4.340 -0.003 0.000 0.212 412 L C 2.396 179.266 176.870 0.000 0.000 1.071 412 L CA 2.193 57.037 54.840 0.007 0.000 0.751 412 L CB -1.028 41.032 42.059 0.001 0.000 0.889 412 L HN 0.255 nan 8.230 nan 0.000 0.432 413 A N -1.177 121.632 122.820 -0.019 0.000 1.883 413 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 413 A C 2.262 179.855 177.584 0.015 0.000 1.186 413 A CA 2.218 54.252 52.037 -0.005 0.000 0.624 413 A CB -1.241 17.764 19.000 0.007 0.000 0.822 413 A HN 0.350 nan 8.150 nan 0.000 0.444 414 V N 0.164 120.089 119.914 0.019 0.000 2.295 414 V HA -0.266 3.852 4.120 -0.003 0.000 0.246 414 V C 2.695 178.801 176.094 0.019 0.000 1.049 414 V CA 2.056 64.370 62.300 0.024 0.000 1.024 414 V CB -0.774 31.066 31.823 0.027 0.000 0.648 414 V HN 0.573 nan 8.190 nan 0.000 0.447 415 Q N -0.233 119.578 119.800 0.017 0.000 2.167 415 Q HA -0.082 4.256 4.340 -0.003 0.000 0.202 415 Q C 2.313 178.326 176.000 0.021 0.000 0.970 415 Q CA 1.702 57.517 55.803 0.019 0.000 0.855 415 Q CB -0.449 28.301 28.738 0.020 0.000 0.911 415 Q HN 0.670 nan 8.270 nan 0.000 0.438 416 A N -0.142 122.690 122.820 0.021 0.000 2.067 416 A HA 0.249 4.567 4.320 -0.003 0.000 0.217 416 A C 1.579 179.170 177.584 0.012 0.000 1.156 416 A CA 1.162 53.210 52.037 0.018 0.000 0.683 416 A CB -0.192 18.814 19.000 0.010 0.000 0.808 416 A HN 0.435 nan 8.150 nan 0.000 0.455 417 G N -1.332 107.477 108.800 0.014 0.000 2.136 417 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.242 417 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.242 417 G C 0.249 175.158 174.900 0.015 0.000 0.989 417 G CA 0.371 45.480 45.100 0.015 0.000 0.682 417 G HN 0.611 nan 8.290 nan 0.000 0.522 418 T N 3.335 117.897 114.554 0.014 0.000 2.780 418 T HA 0.503 4.851 4.350 -0.003 0.000 0.294 418 T C -1.812 172.913 174.700 0.042 0.000 0.949 418 T CA -0.586 61.525 62.100 0.019 0.000 1.074 418 T CB 1.850 70.721 68.868 0.006 0.000 0.910 418 T HN 0.223 nan 8.240 nan 0.000 0.501 419 P HA 0.196 nan 4.420 nan 0.000 0.270 419 P C -0.286 177.067 177.300 0.088 0.000 1.242 419 P CA -0.157 62.978 63.100 0.058 0.000 0.768 419 P CB -0.053 31.675 31.700 0.046 0.000 0.820 420 I N 1.979 122.616 120.570 0.112 0.000 2.954 420 I HA 0.335 4.503 4.170 -0.003 0.000 0.312 420 I C -1.887 174.312 176.117 0.136 0.000 1.391 420 I CA -2.659 58.744 61.300 0.172 0.000 0.906 420 I CB 1.549 39.733 38.000 0.307 0.000 2.079 420 I HN 0.022 nan 8.210 nan 0.000 0.618 421 P HA -0.165 nan 4.420 nan 0.000 0.218 421 P C 1.463 178.802 177.300 0.065 0.000 1.149 421 P CA 1.975 65.118 63.100 0.073 0.000 0.817 421 P CB 0.086 31.821 31.700 0.058 0.000 0.785 422 T N -4.342 110.215 114.554 0.006 0.000 2.976 422 T HA 0.030 4.378 4.350 -0.003 0.000 0.257 422 T C 1.905 176.623 174.700 0.029 0.000 1.051 422 T CA 0.292 62.373 62.100 -0.032 0.000 1.141 422 T CB -1.361 67.430 68.868 -0.129 0.000 0.881 422 T HN -0.033 nan 8.240 nan 0.000 0.461 423 F N 2.827 122.830 119.950 0.087 0.000 2.126 423 F HA -0.127 4.399 4.527 -0.003 0.000 0.299 423 F C 3.139 178.998 175.800 0.099 0.000 1.096 423 F CA 1.406 59.461 58.000 0.093 0.000 1.255 423 F CB -0.536 38.502 39.000 0.064 0.000 0.997 423 F HN 0.328 nan 8.300 nan 0.000 0.479 424 T N -2.820 111.898 114.554 0.273 0.000 2.857 424 T HA -0.166 4.182 4.350 -0.003 0.000 0.266 424 T C 2.047 176.861 174.700 0.190 0.000 1.048 424 T CA 1.149 63.365 62.100 0.194 0.000 1.139 424 T CB -0.791 68.162 68.868 0.143 0.000 0.874 424 T HN 0.324 nan 8.240 nan 0.000 0.455 425 S N 2.187 117.992 115.700 0.175 0.000 2.406 425 S HA 0.208 4.676 4.470 -0.003 0.000 0.228 425 S C 2.465 177.207 174.600 0.236 0.000 1.020 425 S CA 0.661 58.966 58.200 0.175 0.000 0.965 425 S CB -0.865 62.407 63.200 0.121 0.000 0.798 425 S HN 0.704 nan 8.310 nan 0.000 0.488 426 A N 1.957 124.929 122.820 0.253 0.000 1.865 426 A HA -0.027 4.291 4.320 -0.003 0.000 0.217 426 A C 2.215 180.089 177.584 0.483 0.000 1.191 426 A CA 1.773 54.019 52.037 0.348 0.000 0.623 426 A CB -0.968 18.271 19.000 0.398 0.000 0.826 426 A HN 0.562 nan 8.150 nan 0.000 0.444 427 I N -0.191 120.622 120.570 0.405 0.000 2.439 427 I HA -0.125 4.043 4.170 -0.003 0.000 0.251 427 I C 2.427 178.758 176.117 0.358 0.000 1.139 427 I CA 1.700 63.230 61.300 0.384 0.000 1.438 427 I CB -0.136 37.974 38.000 0.183 0.000 1.085 427 I HN 0.235 nan 8.210 nan 0.000 0.427 428 S N -0.306 115.566 115.700 0.286 0.000 2.368 428 S HA -0.240 4.228 4.470 -0.003 0.000 0.225 428 S C 1.940 176.698 174.600 0.263 0.000 1.030 428 S CA 1.567 59.907 58.200 0.233 0.000 0.999 428 S CB -0.697 62.616 63.200 0.189 0.000 0.844 428 S HN 0.619 nan 8.310 nan 0.000 0.459 429 Y N 1.126 121.545 120.300 0.199 0.000 2.145 429 Y HA -0.251 4.297 4.550 -0.003 0.000 0.286 429 Y C 2.257 178.301 175.900 0.240 0.000 1.145 429 Y CA 1.611 59.821 58.100 0.183 0.000 1.148 429 Y CB -0.738 37.807 38.460 0.141 0.000 0.981 429 Y HN 0.280 nan 8.280 nan 0.000 0.507 430 Y N 1.314 121.744 120.300 0.216 0.000 2.128 430 Y HA -0.279 4.269 4.550 -0.003 0.000 0.284 430 Y C 2.082 178.042 175.900 0.101 0.000 1.154 430 Y CA 2.356 60.555 58.100 0.165 0.000 1.149 430 Y CB -0.591 38.106 38.460 0.395 0.000 0.976 430 Y HN 0.197 nan 8.280 nan 0.000 0.505 431 D N -1.151 119.325 120.400 0.126 0.000 2.269 431 D HA -0.093 4.545 4.640 -0.003 0.000 0.208 431 D C 2.219 178.483 176.300 -0.060 0.000 0.963 431 D CA 1.195 55.197 54.000 0.003 0.000 0.864 431 D CB -0.002 40.861 40.800 0.105 0.000 0.936 431 D HN 0.320 nan 8.370 nan 0.000 0.505 432 S N -0.189 115.485 115.700 -0.044 0.000 2.348 432 S HA -0.113 4.355 4.470 -0.003 0.000 0.219 432 S C 1.792 176.316 174.600 -0.126 0.000 1.033 432 S CA 0.142 58.306 58.200 -0.060 0.000 0.974 432 S CB -0.286 62.908 63.200 -0.010 0.000 0.868 432 S HN 0.250 nan 8.310 nan 0.000 0.459 433 Y N 3.450 123.524 120.300 -0.377 0.000 2.151 433 Y HA -0.204 4.344 4.550 -0.003 0.000 0.284 433 Y C 2.359 178.086 175.900 -0.288 0.000 1.166 433 Y CA 1.904 59.763 58.100 -0.401 0.000 1.163 433 Y CB -0.219 37.865 38.460 -0.625 0.000 0.974 433 Y HN 0.226 nan 8.280 nan 0.000 0.511 434 R N -0.524 119.774 120.500 -0.336 0.000 2.299 434 R HA 0.127 4.465 4.340 -0.003 0.000 0.197 434 R C 0.211 176.361 176.300 -0.251 0.000 0.971 434 R CA 0.627 56.517 56.100 -0.349 0.000 1.030 434 R CB -0.453 29.590 30.300 -0.427 0.000 0.932 434 R HN 0.093 nan 8.270 nan 0.000 0.477 435 S N 2.086 117.663 115.700 -0.205 0.000 2.448 435 S HA 0.008 4.476 4.470 -0.003 0.000 0.279 435 S C 0.601 175.116 174.600 -0.142 0.000 1.195 435 S CA -0.479 57.638 58.200 -0.138 0.000 1.051 435 S CB 1.580 64.723 63.200 -0.094 0.000 0.948 435 S HN 0.374 nan 8.310 nan 0.000 0.493 436 E N 3.401 123.529 120.200 -0.119 0.000 2.085 436 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 436 E C -0.144 176.409 176.600 -0.078 0.000 0.994 436 E CA 0.976 57.315 56.400 -0.102 0.000 0.801 436 E CB 0.170 29.822 29.700 -0.079 0.000 0.743 436 E HN 0.535 nan 8.360 nan 0.000 0.453 437 N N 0.417 119.079 118.700 -0.063 0.000 2.342 437 N HA 0.329 5.068 4.740 -0.003 0.000 0.293 437 N C -0.942 174.543 175.510 -0.042 0.000 1.026 437 N CA -0.291 52.730 53.050 -0.047 0.000 0.857 437 N CB 1.991 40.455 38.487 -0.039 0.000 1.256 437 N HN 0.025 nan 8.380 nan 0.000 0.484 438 L N 1.857 123.060 121.223 -0.033 0.000 2.323 438 L HA 0.512 4.851 4.340 -0.003 0.000 0.265 438 L C -1.375 175.485 176.870 -0.017 0.000 1.012 438 L CA -1.733 53.094 54.840 -0.023 0.000 0.820 438 L CB 2.363 44.412 42.059 -0.017 0.000 1.334 438 L HN 0.338 nan 8.230 nan 0.000 0.427 439 P HA 0.003 nan 4.420 nan 0.000 0.258 439 P C 0.671 177.964 177.300 -0.012 0.000 1.319 439 P CA 0.170 63.261 63.100 -0.015 0.000 0.785 439 P CB 0.228 31.922 31.700 -0.010 0.000 1.252 440 A N 1.688 124.505 122.820 -0.005 0.000 2.121 440 A HA -0.175 4.144 4.320 -0.003 0.000 0.218 440 A C 2.129 179.709 177.584 -0.007 0.000 1.154 440 A CA 1.179 53.217 52.037 0.002 0.000 0.679 440 A CB -1.008 18.000 19.000 0.014 0.000 0.795 440 A HN 0.341 nan 8.150 nan 0.000 0.458 441 N N 0.667 119.354 118.700 -0.022 0.000 2.104 441 N HA -0.193 4.545 4.740 -0.003 0.000 0.190 441 N C 1.534 177.005 175.510 -0.064 0.000 1.024 441 N CA 1.799 54.823 53.050 -0.044 0.000 0.853 441 N CB -0.804 37.649 38.487 -0.057 0.000 1.008 441 N HN 0.384 nan 8.380 nan 0.000 0.424 442 L N 0.896 122.084 121.223 -0.058 0.000 2.056 442 L HA 0.093 4.431 4.340 -0.003 0.000 0.207 442 L C 2.365 179.193 176.870 -0.071 0.000 1.078 442 L CA 1.061 55.857 54.840 -0.075 0.000 0.749 442 L CB -0.533 41.489 42.059 -0.063 0.000 0.901 442 L HN 0.130 nan 8.230 nan 0.000 0.433 443 I N -0.836 119.713 120.570 -0.035 0.000 2.163 443 I HA -0.315 3.853 4.170 -0.003 0.000 0.243 443 I C 2.481 178.586 176.117 -0.022 0.000 1.085 443 I CA 1.104 62.397 61.300 -0.012 0.000 1.347 443 I CB -0.492 37.516 38.000 0.014 0.000 1.044 443 I HN 0.366 nan 8.210 nan 0.000 0.408 444 Q N 0.554 120.349 119.800 -0.008 0.000 2.135 444 Q HA -0.185 4.153 4.340 -0.003 0.000 0.204 444 Q C 2.417 178.417 176.000 -0.000 0.000 0.981 444 Q CA 1.853 57.672 55.803 0.027 0.000 0.856 444 Q CB -0.440 28.339 28.738 0.068 0.000 0.902 444 Q HN 0.599 nan 8.270 nan 0.000 0.425 445 A N 0.979 123.747 122.820 -0.087 0.000 1.877 445 A HA -0.240 4.078 4.320 -0.003 0.000 0.216 445 A C 2.123 179.483 177.584 -0.373 0.000 1.186 445 A CA 1.604 53.535 52.037 -0.176 0.000 0.620 445 A CB -0.548 18.330 19.000 -0.203 0.000 0.822 445 A HN 0.396 nan 8.150 nan 0.000 0.443 446 Q N -0.606 119.018 119.800 -0.293 0.000 2.061 446 Q HA -0.179 4.159 4.340 -0.003 0.000 0.204 446 Q C 2.367 178.082 176.000 -0.475 0.000 0.984 446 Q CA 1.722 57.360 55.803 -0.275 0.000 0.846 446 Q CB -0.223 28.479 28.738 -0.059 0.000 0.902 446 Q HN 0.596 nan 8.270 nan 0.000 0.421 447 R N 0.417 120.666 120.500 -0.419 0.000 2.083 447 R HA -0.175 4.163 4.340 -0.003 0.000 0.237 447 R C 1.894 177.978 176.300 -0.361 0.000 1.137 447 R CA 1.660 57.422 56.100 -0.564 0.000 0.951 447 R CB -0.270 29.966 30.300 -0.107 0.000 0.851 447 R HN 0.274 nan 8.270 nan 0.000 0.434 448 D N -0.437 119.928 120.400 -0.058 0.000 2.178 448 D HA -0.178 4.460 4.640 -0.003 0.000 0.202 448 D C 1.635 177.972 176.300 0.062 0.000 0.974 448 D CA 0.887 55.018 54.000 0.218 0.000 0.841 448 D CB 0.003 41.204 40.800 0.668 0.000 0.953 448 D HN 0.224 nan 8.370 nan 0.000 0.478 449 Y N -0.103 119.830 120.300 -0.612 0.000 2.070 449 Y HA -0.225 4.323 4.550 -0.003 0.000 0.279 449 Y C 1.953 177.738 175.900 -0.191 0.000 1.134 449 Y CA 2.289 59.879 58.100 -0.850 0.000 1.113 449 Y CB -0.444 37.395 38.460 -1.036 0.000 0.981 449 Y HN 0.116 nan 8.280 nan 0.000 0.487 450 F N -1.414 118.676 119.950 0.234 0.000 2.335 450 F HA 0.319 4.844 4.527 -0.003 0.000 0.296 450 F C 1.908 177.790 175.800 0.137 0.000 1.091 450 F CA 1.009 59.160 58.000 0.252 0.000 1.399 450 F CB -1.023 38.108 39.000 0.220 0.000 1.067 450 F HN -0.067 nan 8.300 nan 0.000 0.520 451 G N -1.013 107.695 108.800 -0.155 0.000 3.192 451 G HA2 0.395 4.353 3.960 -0.003 0.000 0.239 451 G HA3 0.395 4.353 3.960 -0.003 0.000 0.239 451 G C 0.944 175.493 174.900 -0.586 0.000 1.084 451 G CA -0.027 44.872 45.100 -0.335 0.000 0.784 451 G HN 0.860 nan 8.290 nan 0.000 0.540 452 A N 0.548 123.250 122.820 -0.196 0.000 2.783 452 A HA -0.230 4.088 4.320 -0.003 0.000 0.292 452 A C 1.251 178.758 177.584 -0.129 0.000 1.495 452 A CA 1.111 53.108 52.037 -0.068 0.000 0.787 452 A CB -2.380 16.470 19.000 -0.250 0.000 1.017 452 A HN 0.522 nan 8.150 nan 0.000 0.516 453 H N 0.216 119.341 119.070 0.091 0.000 2.547 453 H HA 0.125 4.679 4.556 -0.003 0.000 0.272 453 H C 1.452 176.839 175.328 0.097 0.000 0.989 453 H CA 2.333 58.418 56.048 0.061 0.000 1.214 453 H CB -0.194 29.582 29.762 0.023 0.000 1.389 453 H HN 1.666 nan 8.280 nan 0.000 0.577 454 T N -1.314 113.402 114.554 0.270 0.000 0.541 454 T HA -0.193 4.156 4.350 -0.003 0.000 0.774 454 T C -0.655 174.203 174.700 0.264 0.000 0.992 454 T CA 0.425 62.640 62.100 0.192 0.000 4.077 454 T CB -1.419 67.481 68.868 0.053 0.000 2.303 454 T HN 0.544 nan 8.240 nan 0.000 0.398 455 Y N -1.028 119.418 120.300 0.244 0.000 2.655 455 Y HA 0.883 5.432 4.550 -0.003 0.000 0.336 455 Y C -0.279 175.774 175.900 0.255 0.000 1.154 455 Y CA -1.453 56.772 58.100 0.208 0.000 1.055 455 Y CB 1.056 39.630 38.460 0.190 0.000 1.295 455 Y HN 0.959 nan 8.280 nan 0.000 0.465 456 E N 1.302 121.744 120.200 0.404 0.000 2.250 456 E HA 0.562 4.910 4.350 -0.003 0.000 0.265 456 E C -0.909 175.918 176.600 0.379 0.000 1.033 456 E CA -1.219 55.398 56.400 0.361 0.000 0.888 456 E CB 1.542 31.372 29.700 0.216 0.000 1.151 456 E HN 0.511 nan 8.360 nan 0.000 0.412 457 R N -0.275 120.382 120.500 0.261 0.000 2.758 457 R HA 0.217 4.556 4.340 -0.003 0.000 0.265 457 R C 1.047 177.383 176.300 0.059 0.000 1.016 457 R CA -0.166 55.990 56.100 0.093 0.000 1.040 457 R CB 1.144 31.376 30.300 -0.113 0.000 1.152 457 R HN 0.680 nan 8.270 nan 0.000 0.503 458 T N -3.047 111.512 114.554 0.008 0.000 3.043 458 T HA -0.083 4.265 4.350 -0.003 0.000 0.263 458 T C 0.890 175.591 174.700 0.000 0.000 1.094 458 T CA 1.113 63.214 62.100 0.003 0.000 1.127 458 T CB -0.045 68.813 68.868 -0.018 0.000 0.905 458 T HN 0.687 nan 8.240 nan 0.000 0.490 459 D N 0.963 121.355 120.400 -0.012 0.000 2.449 459 D HA 0.140 4.779 4.640 -0.003 0.000 0.210 459 D C 0.507 176.814 176.300 0.013 0.000 1.094 459 D CA -0.185 53.809 54.000 -0.010 0.000 0.846 459 D CB 0.138 40.919 40.800 -0.031 0.000 1.003 459 D HN 0.680 nan 8.370 nan 0.000 0.504 460 K N -0.936 119.487 120.400 0.039 0.000 2.579 460 K HA 0.714 5.033 4.320 -0.003 0.000 0.284 460 K C -1.102 175.605 176.600 0.178 0.000 0.990 460 K CA -1.118 55.228 56.287 0.099 0.000 0.880 460 K CB 1.566 34.138 32.500 0.120 0.000 1.488 460 K HN -0.075 nan 8.250 nan 0.000 0.425 461 A N 0.512 123.430 122.820 0.163 0.000 2.346 461 A HA 0.727 5.045 4.320 -0.003 0.000 0.252 461 A C 0.650 178.357 177.584 0.205 0.000 1.089 461 A CA 0.726 52.855 52.037 0.152 0.000 0.797 461 A CB -0.463 18.584 19.000 0.079 0.000 1.047 461 A HN 1.483 nan 8.150 nan 0.000 0.494 462 G N -1.216 107.639 108.800 0.092 0.000 2.555 462 G HA2 0.171 4.129 3.960 -0.003 0.000 0.686 462 G HA3 0.171 4.129 3.960 -0.003 0.000 0.686 462 G C -0.892 173.895 174.900 -0.187 0.000 1.275 462 G CA -0.364 44.657 45.100 -0.132 0.000 0.871 462 G HN 1.006 nan 8.290 nan 0.000 0.603 463 I N 0.177 120.477 120.570 -0.449 0.000 2.404 463 I HA 0.701 4.870 4.170 -0.003 0.000 0.293 463 I C -0.425 175.321 176.117 -0.618 0.000 0.992 463 I CA -0.665 60.448 61.300 -0.311 0.000 1.149 463 I CB 1.419 39.320 38.000 -0.165 0.000 1.315 463 I HN 0.377 nan 8.210 nan 0.000 0.446 464 F N 3.664 123.424 119.950 -0.316 0.000 2.577 464 F HA 0.501 5.026 4.527 -0.003 0.000 0.318 464 F C -0.229 175.221 175.800 -0.583 0.000 1.065 464 F CA -0.798 56.932 58.000 -0.450 0.000 0.929 464 F CB 1.602 40.276 39.000 -0.543 0.000 1.237 464 F HN 0.381 nan 8.300 nan 0.000 0.468 465 H N 0.738 119.701 119.070 -0.177 0.000 2.679 465 H HA 0.419 4.973 4.556 -0.003 0.000 0.360 465 H C -2.003 173.372 175.328 0.078 0.000 1.105 465 H CA -1.015 55.014 56.048 -0.032 0.000 1.196 465 H CB 1.345 31.110 29.762 0.006 0.000 1.636 465 H HN 0.586 nan 8.280 nan 0.000 0.531 466 Y N 2.927 122.883 120.300 -0.573 0.000 2.361 466 Y HA 0.210 4.758 4.550 -0.003 0.000 0.332 466 Y C -0.150 175.111 175.900 -1.065 0.000 1.101 466 Y CA -0.782 56.848 58.100 -0.785 0.000 1.137 466 Y CB 1.186 38.998 38.460 -1.081 0.000 1.207 466 Y HN 0.760 nan 8.280 nan 0.000 0.463 467 D N 4.818 124.583 120.400 -1.058 0.000 2.498 467 D HA 0.009 4.647 4.640 -0.003 0.000 0.229 467 D C -0.091 175.936 176.300 -0.454 0.000 1.188 467 D CA 0.155 53.792 54.000 -0.605 0.000 1.028 467 D CB -0.190 40.346 40.800 -0.440 0.000 1.087 467 D HN 0.612 nan 8.370 nan 0.000 0.510 468 W N 1.385 122.600 121.300 -0.141 0.000 2.465 468 W HA -0.062 4.596 4.660 -0.003 0.000 0.268 468 W C 1.061 177.353 176.519 -0.377 0.000 1.242 468 W CA 0.209 57.399 57.345 -0.260 0.000 1.248 468 W CB -0.178 28.806 29.460 -0.793 0.000 1.118 468 W HN 0.462 nan 8.180 nan 0.000 0.587 469 Y N -1.381 118.970 120.300 0.086 0.000 2.506 469 Y HA 0.289 4.837 4.550 -0.003 0.000 0.287 469 Y C 2.169 178.091 175.900 0.036 0.000 1.147 469 Y CA 0.794 58.924 58.100 0.050 0.000 1.241 469 Y CB -0.661 37.811 38.460 0.021 0.000 1.279 469 Y HN -0.302 nan 8.280 nan 0.000 0.527 470 T N 0.000 114.649 114.554 0.159 0.000 3.816 470 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 470 T CA 0.000 62.145 62.100 0.075 0.000 1.349 470 T CB 0.000 68.893 68.868 0.041 0.000 0.612 470 T HN 0.000 nan 8.240 nan 0.000 0.658