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 1gyt_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEFSVKSGSP EKQRSACIVV GVFEPRRLSP IAEQLDKISD GYISALLRRG DATA SEQUENCE ELEGKPGQTL LLHHVPNVLS ERILLIGCGK ERELDERQYK QVIQKTINTL DATA SEQUENCE NDTGSMEAVC FLTELHVKGR NNYWKVRQAV ETAKETLYSF DQLKTNKSEP DATA SEQUENCE RRPLRKMVFN VPTRRELTSG ERAIQHGLAI AAGIKAAKDL GNMPPNICNA DATA SEQUENCE AYLASQARQL ADSYSKNVIT RVIGEQQMKE LGMHSYLAVG QGSQNESLMS DATA SEQUENCE VIEYKGNASE DARPIVLVGK GLTFDSGGIS IKPSEGMDEM KYDMCGAAAV DATA SEQUENCE YGVMRMVAEL QLPINVIGVL AGCENMPGGR AYRPGDVLTT MSGQTVEVLN DATA SEQUENCE TDAEGRLVLC DVLTYVERFE PEAVIDVATL TGACVIALGH HITGLMANHN DATA SEQUENCE PLAHELIAAS EQSGDRAWRL PLGDEYQEQL ESNFADMANI GGRPGGAITA DATA SEQUENCE GCFLSRFTRK YNWAHLDIAG TAWRSGKAKG ATGRPVALLA QFLLNRAGFN DATA SEQUENCE GEE 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 0.000 176.088 176.300 -0.353 0.000 1.140 1 M CA 0.000 55.175 55.300 -0.208 0.000 0.988 1 M CB 0.000 32.411 32.600 -0.316 0.000 1.302 2 E N 0.292 120.200 120.200 -0.487 0.000 2.212 2 E HA 0.819 5.169 4.350 0.000 0.000 0.270 2 E C -1.794 174.327 176.600 -0.798 0.000 0.956 2 E CA -0.568 55.581 56.400 -0.419 0.000 0.825 2 E CB 2.030 31.615 29.700 -0.193 0.000 1.167 2 E HN 0.428 nan 8.360 nan 0.000 0.400 3 F N 0.050 119.989 119.950 -0.019 0.000 2.629 3 F HA 0.558 5.085 4.527 0.000 0.000 0.316 3 F C 0.092 175.892 175.800 -0.000 0.000 1.081 3 F CA -0.616 57.360 58.000 -0.040 0.000 0.954 3 F CB 2.091 41.153 39.000 0.102 0.000 1.337 3 F HN 0.504 nan 8.300 nan 0.000 0.474 4 S N -0.374 115.443 115.700 0.195 0.000 2.627 4 S HA 0.767 5.237 4.470 0.000 0.000 0.268 4 S C -1.620 173.072 174.600 0.153 0.000 1.130 4 S CA -0.765 57.522 58.200 0.145 0.000 0.819 4 S CB 1.050 64.283 63.200 0.055 0.000 1.100 4 S HN 1.226 nan 8.310 nan 0.000 0.465 5 V N -1.311 118.674 119.914 0.118 0.000 3.019 5 V HA 0.975 5.095 4.120 0.000 0.000 0.317 5 V C -0.596 175.523 176.094 0.041 0.000 1.094 5 V CA -0.761 61.601 62.300 0.104 0.000 1.000 5 V CB 1.250 33.133 31.823 0.101 0.000 1.060 5 V HN 1.245 nan 8.190 nan 0.000 0.443 6 K N 0.248 120.661 120.400 0.021 0.000 2.680 6 K HA 0.635 4.955 4.320 0.000 0.000 0.295 6 K C -1.388 175.215 176.600 0.006 0.000 1.052 6 K CA -0.617 55.674 56.287 0.007 0.000 0.863 6 K CB 1.975 34.470 32.500 -0.009 0.000 1.549 6 K HN 0.773 nan 8.250 nan 0.000 0.391 7 S N 0.204 115.916 115.700 0.019 0.000 2.496 7 S HA 0.651 5.121 4.470 0.000 0.000 0.221 7 S C -1.111 173.524 174.600 0.058 0.000 1.260 7 S CA -0.389 57.834 58.200 0.039 0.000 1.181 7 S CB 0.685 63.910 63.200 0.042 0.000 1.136 7 S HN 0.729 nan 8.310 nan 0.000 0.467 8 G N 1.701 110.555 108.800 0.089 0.000 2.672 8 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 8 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 8 G C -0.691 174.334 174.900 0.209 0.000 1.375 8 G CA -0.621 44.551 45.100 0.119 0.000 0.890 8 G HN 0.844 nan 8.290 nan 0.000 0.476 9 S N 0.885 116.682 115.700 0.162 0.000 2.565 9 S HA 0.389 4.859 4.470 0.000 0.000 0.276 9 S C -1.631 173.061 174.600 0.152 0.000 1.326 9 S CA -0.888 57.402 58.200 0.150 0.000 1.045 9 S CB 2.039 65.282 63.200 0.073 0.000 0.918 9 S HN 0.234 nan 8.310 nan 0.000 0.505 10 P HA -0.247 nan 4.420 nan 0.000 0.216 10 P C 1.734 178.991 177.300 -0.073 0.000 1.157 10 P CA 1.666 64.603 63.100 -0.271 0.000 0.880 10 P CB -0.020 31.338 31.700 -0.569 0.000 0.791 11 E N 1.099 121.270 120.200 -0.048 0.000 2.031 11 E HA -0.197 4.153 4.350 0.000 0.000 0.193 11 E C 0.791 177.401 176.600 0.017 0.000 0.994 11 E CA 1.405 57.795 56.400 -0.017 0.000 0.800 11 E CB -1.187 28.505 29.700 -0.014 0.000 0.752 11 E HN 0.305 nan 8.360 nan 0.000 0.447 12 K N 1.580 122.003 120.400 0.037 0.000 3.225 12 K HA 0.099 4.419 4.320 0.000 0.000 0.282 12 K C 0.044 176.682 176.600 0.064 0.000 1.060 12 K CA 0.080 56.394 56.287 0.045 0.000 1.186 12 K CB 0.102 32.629 32.500 0.046 0.000 1.214 12 K HN 0.114 nan 8.250 nan 0.000 0.428 13 Q N 1.042 120.884 119.800 0.071 0.000 2.330 13 Q HA 0.283 4.623 4.340 0.000 0.000 0.269 13 Q C -0.519 175.514 176.000 0.055 0.000 1.022 13 Q CA -0.415 55.439 55.803 0.085 0.000 0.796 13 Q CB 2.066 30.896 28.738 0.153 0.000 1.271 13 Q HN 0.205 nan 8.270 nan 0.000 0.450 14 R N 1.171 121.696 120.500 0.041 0.000 2.346 14 R HA 0.433 4.773 4.340 0.000 0.000 0.309 14 R C -0.278 176.036 176.300 0.023 0.000 1.119 14 R CA -0.227 55.890 56.100 0.028 0.000 1.112 14 R CB 1.060 31.372 30.300 0.021 0.000 1.132 14 R HN 0.436 nan 8.270 nan 0.000 0.538 15 S N 0.250 115.966 115.700 0.025 0.000 2.599 15 S HA 0.481 4.951 4.470 0.000 0.000 0.287 15 S C 0.829 175.434 174.600 0.008 0.000 1.105 15 S CA -0.379 57.829 58.200 0.013 0.000 0.899 15 S CB 1.809 65.022 63.200 0.020 0.000 1.100 15 S HN 0.561 nan 8.310 nan 0.000 0.482 16 A N 1.094 123.911 122.820 -0.004 0.000 2.125 16 A HA 0.260 4.580 4.320 0.000 0.000 0.219 16 A C 0.964 178.536 177.584 -0.021 0.000 1.156 16 A CA 0.863 52.897 52.037 -0.006 0.000 0.671 16 A CB -0.986 18.007 19.000 -0.012 0.000 0.794 16 A HN 1.166 nan 8.150 nan 0.000 0.459 17 C N -0.224 119.066 119.300 -0.017 0.000 3.178 17 C HA 0.483 4.943 4.460 0.000 0.000 0.428 17 C C -1.325 173.673 174.990 0.014 0.000 0.967 17 C CA -1.207 57.796 59.018 -0.024 0.000 1.205 17 C CB 0.003 27.716 27.740 -0.045 0.000 1.584 17 C HN 0.492 nan 8.230 nan 0.000 0.591 18 I N 4.181 124.771 120.570 0.033 0.000 2.412 18 I HA 0.816 4.986 4.170 0.000 0.000 0.296 18 I C -0.483 175.689 176.117 0.092 0.000 0.987 18 I CA -0.660 60.707 61.300 0.113 0.000 1.180 18 I CB 1.561 39.632 38.000 0.118 0.000 1.340 18 I HN 0.307 nan 8.210 nan 0.000 0.455 19 V N 6.090 126.107 119.914 0.171 0.000 2.409 19 V HA 0.606 4.726 4.120 0.000 0.000 0.291 19 V C 0.202 176.401 176.094 0.176 0.000 1.020 19 V CA -0.576 61.799 62.300 0.125 0.000 0.848 19 V CB 1.416 33.296 31.823 0.095 0.000 0.990 19 V HN 0.701 nan 8.190 nan 0.000 0.430 20 V N 1.686 121.642 119.914 0.069 0.000 3.102 20 V HA 1.049 5.169 4.120 0.000 0.000 0.312 20 V C 0.441 176.528 176.094 -0.011 0.000 1.135 20 V CA -0.438 61.886 62.300 0.040 0.000 1.022 20 V CB 1.665 33.460 31.823 -0.046 0.000 1.056 20 V HN 0.878 nan 8.190 nan 0.000 0.436 21 G N -0.373 108.402 108.800 -0.042 0.000 2.522 21 G HA2 0.646 4.606 3.960 0.000 0.000 0.304 21 G HA3 0.646 4.606 3.960 0.000 0.000 0.304 21 G C -1.116 173.645 174.900 -0.230 0.000 1.210 21 G CA -0.836 44.157 45.100 -0.178 0.000 0.960 21 G HN 1.299 nan 8.290 nan 0.000 0.497 22 V N 0.179 119.857 119.914 -0.393 0.000 2.739 22 V HA 0.282 4.402 4.120 0.000 0.000 0.293 22 V C -1.268 174.622 176.094 -0.341 0.000 1.199 22 V CA -0.654 61.493 62.300 -0.255 0.000 0.931 22 V CB 1.172 32.930 31.823 -0.109 0.000 1.052 22 V HN 0.615 nan 8.190 nan 0.000 0.441 23 F N 1.469 121.434 119.950 0.025 0.000 2.403 23 F HA 0.543 5.070 4.527 0.000 0.000 0.326 23 F C 1.011 176.821 175.800 0.017 0.000 1.081 23 F CA -0.674 57.341 58.000 0.025 0.000 1.041 23 F CB 0.928 39.944 39.000 0.027 0.000 1.234 23 F HN 0.422 nan 8.300 nan 0.000 0.503 24 E N 1.868 122.201 120.200 0.221 0.000 2.338 24 E HA 0.237 4.588 4.350 0.000 0.000 0.272 24 E C -2.407 174.260 176.600 0.111 0.000 1.029 24 E CA -1.771 54.702 56.400 0.122 0.000 0.872 24 E CB 0.309 30.063 29.700 0.089 0.000 1.015 24 E HN 0.193 nan 8.360 nan 0.000 0.417 25 P HA 0.103 nan 4.420 nan 0.000 0.291 25 P C -0.898 176.434 177.300 0.054 0.000 1.378 25 P CA -0.507 62.625 63.100 0.053 0.000 0.853 25 P CB 0.521 32.242 31.700 0.034 0.000 1.002 26 R N 1.552 122.083 120.500 0.051 0.000 3.591 26 R HA -0.244 4.096 4.340 0.000 0.000 0.268 26 R C -0.280 176.055 176.300 0.057 0.000 1.102 26 R CA 0.542 56.666 56.100 0.040 0.000 0.732 26 R CB -1.650 28.661 30.300 0.018 0.000 1.117 26 R HN 0.311 nan 8.270 nan 0.000 0.472 27 R N 1.761 122.323 120.500 0.103 0.000 2.248 27 R HA 0.176 4.516 4.340 0.000 0.000 0.337 27 R C 0.022 176.428 176.300 0.177 0.000 1.106 27 R CA -0.839 55.337 56.100 0.126 0.000 0.959 27 R CB 0.441 30.822 30.300 0.135 0.000 1.075 27 R HN 0.253 nan 8.270 nan 0.000 0.480 28 L N 2.906 124.194 121.223 0.109 0.000 2.529 28 L HA -0.057 4.283 4.340 0.000 0.000 0.287 28 L C 0.369 177.338 176.870 0.164 0.000 1.241 28 L CA 0.997 55.892 54.840 0.093 0.000 0.857 28 L CB 0.604 42.693 42.059 0.049 0.000 1.113 28 L HN 0.620 nan 8.230 nan 0.000 0.504 29 S N 4.934 120.710 115.700 0.128 0.000 2.576 29 S HA 0.270 4.740 4.470 0.000 0.000 0.276 29 S C -1.553 173.128 174.600 0.136 0.000 1.339 29 S CA -0.759 57.559 58.200 0.197 0.000 1.039 29 S CB 0.774 64.019 63.200 0.076 0.000 0.902 29 S HN 0.647 nan 8.310 nan 0.000 0.516 30 P HA -0.163 nan 4.420 nan 0.000 0.215 30 P C 1.239 178.568 177.300 0.049 0.000 1.163 30 P CA 1.681 64.834 63.100 0.089 0.000 0.894 30 P CB -0.050 31.708 31.700 0.097 0.000 0.791 31 I N -1.594 119.004 120.570 0.047 0.000 2.394 31 I HA -0.206 3.964 4.170 0.000 0.000 0.251 31 I C 2.252 178.309 176.117 -0.101 0.000 1.136 31 I CA 1.347 62.628 61.300 -0.031 0.000 1.425 31 I CB -0.784 37.202 38.000 -0.024 0.000 1.079 31 I HN -0.071 nan 8.210 nan 0.000 0.425 32 A N 1.709 124.497 122.820 -0.053 0.000 1.855 32 A HA -0.173 4.147 4.320 0.000 0.000 0.213 32 A C 2.258 179.823 177.584 -0.032 0.000 1.195 32 A CA 1.307 53.307 52.037 -0.062 0.000 0.610 32 A CB -0.653 18.327 19.000 -0.034 0.000 0.837 32 A HN 0.571 nan 8.150 nan 0.000 0.444 33 E N -0.125 120.075 120.200 -0.001 0.000 2.267 33 E HA -0.303 4.047 4.350 0.000 0.000 0.197 33 E C 1.925 178.524 176.600 -0.002 0.000 0.998 33 E CA 1.304 57.709 56.400 0.007 0.000 0.830 33 E CB -0.446 29.267 29.700 0.021 0.000 0.751 33 E HN 0.775 nan 8.360 nan 0.000 0.491 34 Q N 0.397 120.188 119.800 -0.015 0.000 2.170 34 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 34 Q C 2.015 177.997 176.000 -0.030 0.000 0.976 34 Q CA 1.137 56.927 55.803 -0.021 0.000 0.858 34 Q CB 0.054 28.772 28.738 -0.033 0.000 0.907 34 Q HN 0.405 nan 8.270 nan 0.000 0.433 35 L N 0.240 121.435 121.223 -0.047 0.000 2.477 35 L HA -0.005 4.335 4.340 0.000 0.000 0.220 35 L C 1.745 178.610 176.870 -0.009 0.000 1.106 35 L CA 1.087 55.899 54.840 -0.046 0.000 0.851 35 L CB -0.070 41.936 42.059 -0.088 0.000 0.994 35 L HN 0.221 nan 8.230 nan 0.000 0.462 36 D N 0.123 120.525 120.400 0.004 0.000 2.097 36 D HA -0.227 4.413 4.640 0.000 0.000 0.197 36 D C 1.597 177.917 176.300 0.034 0.000 0.984 36 D CA 1.162 55.181 54.000 0.031 0.000 0.826 36 D CB 0.160 40.976 40.800 0.027 0.000 0.973 36 D HN 0.342 nan 8.370 nan 0.000 0.460 37 K N -0.004 120.408 120.400 0.019 0.000 2.520 37 K HA -0.076 4.244 4.320 0.000 0.000 0.197 37 K C 1.688 178.296 176.600 0.013 0.000 1.043 37 K CA 0.306 56.603 56.287 0.017 0.000 0.944 37 K CB 0.309 32.816 32.500 0.011 0.000 0.770 37 K HN 0.347 nan 8.250 nan 0.000 0.480 38 I N -0.115 120.460 120.570 0.009 0.000 3.427 38 I HA -0.072 4.098 4.170 0.000 0.000 0.288 38 I C 1.944 178.060 176.117 -0.002 0.000 1.249 38 I CA 0.921 62.221 61.300 0.000 0.000 1.421 38 I CB -0.576 37.419 38.000 -0.009 0.000 1.086 38 I HN 0.011 nan 8.210 nan 0.000 0.448 39 S N -1.303 114.407 115.700 0.017 0.000 2.511 39 S HA 0.097 4.567 4.470 0.000 0.000 0.214 39 S C 0.313 174.946 174.600 0.055 0.000 0.997 39 S CA -0.193 58.017 58.200 0.016 0.000 0.908 39 S CB 0.263 63.509 63.200 0.077 0.000 0.803 39 S HN 0.379 nan 8.310 nan 0.000 0.504 40 D N 1.389 121.824 120.400 0.058 0.000 2.823 40 D HA -0.103 4.537 4.640 0.000 0.000 0.248 40 D C 0.783 177.137 176.300 0.090 0.000 1.076 40 D CA 0.565 54.602 54.000 0.061 0.000 0.760 40 D CB -1.693 39.137 40.800 0.050 0.000 1.065 40 D HN 0.884 nan 8.370 nan 0.000 0.432 41 G N 0.057 108.905 108.800 0.080 0.000 2.233 41 G HA2 -0.455 3.505 3.960 0.000 0.000 0.270 41 G HA3 -0.455 3.505 3.960 0.000 0.000 0.270 41 G C 0.672 175.629 174.900 0.095 0.000 1.011 41 G CA 1.150 46.291 45.100 0.068 0.000 0.762 41 G HN 0.570 nan 8.290 nan 0.000 0.511 42 Y N 0.448 120.750 120.300 0.003 0.000 2.070 42 Y HA -0.051 4.499 4.550 0.000 0.000 0.280 42 Y C 2.706 178.608 175.900 0.003 0.000 1.148 42 Y CA 2.166 60.269 58.100 0.005 0.000 1.125 42 Y CB -0.373 38.091 38.460 0.007 0.000 0.975 42 Y HN 0.356 nan 8.280 nan 0.000 0.492 43 I N -0.228 120.381 120.570 0.064 0.000 2.099 43 I HA -0.378 3.792 4.170 0.000 0.000 0.239 43 I C 2.579 178.658 176.117 -0.063 0.000 1.066 43 I CA 2.000 63.282 61.300 -0.029 0.000 1.324 43 I CB -0.795 37.225 38.000 0.033 0.000 1.037 43 I HN 0.351 nan 8.210 nan 0.000 0.401 44 S N 1.162 116.850 115.700 -0.020 0.000 2.442 44 S HA -0.096 4.374 4.470 0.000 0.000 0.236 44 S C 2.075 176.651 174.600 -0.040 0.000 1.007 44 S CA 0.786 58.974 58.200 -0.021 0.000 0.965 44 S CB -0.499 62.703 63.200 0.002 0.000 0.773 44 S HN 0.439 nan 8.310 nan 0.000 0.504 45 A N 2.421 125.202 122.820 -0.064 0.000 1.855 45 A HA 0.153 4.473 4.320 0.000 0.000 0.215 45 A C 2.277 179.798 177.584 -0.106 0.000 1.191 45 A CA 1.359 53.350 52.037 -0.076 0.000 0.613 45 A CB -0.911 18.035 19.000 -0.089 0.000 0.829 45 A HN 0.508 nan 8.150 nan 0.000 0.442 46 L N -0.276 120.842 121.223 -0.175 0.000 2.042 46 L HA -0.189 4.151 4.340 0.000 0.000 0.210 46 L C 2.410 179.225 176.870 -0.092 0.000 1.076 46 L CA 1.058 55.801 54.840 -0.163 0.000 0.749 46 L CB -0.558 41.365 42.059 -0.227 0.000 0.893 46 L HN 0.362 nan 8.230 nan 0.000 0.432 47 L N -0.628 120.551 121.223 -0.073 0.000 2.353 47 L HA -0.154 4.186 4.340 0.000 0.000 0.220 47 L C 2.612 179.464 176.870 -0.029 0.000 1.133 47 L CA 0.932 55.747 54.840 -0.042 0.000 0.798 47 L CB -0.573 41.470 42.059 -0.027 0.000 0.922 47 L HN 0.302 nan 8.230 nan 0.000 0.445 48 R N 0.143 120.623 120.500 -0.033 0.000 2.193 48 R HA -0.035 4.305 4.340 0.000 0.000 0.213 48 R C 1.722 178.008 176.300 -0.023 0.000 1.055 48 R CA 0.526 56.613 56.100 -0.022 0.000 0.995 48 R CB -0.047 30.241 30.300 -0.021 0.000 0.893 48 R HN 0.353 nan 8.270 nan 0.000 0.459 49 R N 0.128 120.609 120.500 -0.033 0.000 2.335 49 R HA 0.089 4.429 4.340 0.000 0.000 0.223 49 R C 0.577 176.863 176.300 -0.023 0.000 0.940 49 R CA 0.449 56.532 56.100 -0.028 0.000 1.086 49 R CB 0.538 30.815 30.300 -0.037 0.000 1.073 49 R HN 0.288 nan 8.270 nan 0.000 0.504 50 G N 1.673 110.460 108.800 -0.021 0.000 2.221 50 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 50 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 50 G C 0.504 175.392 174.900 -0.019 0.000 1.041 50 G CA 0.079 45.170 45.100 -0.016 0.000 0.807 50 G HN 0.299 nan 8.290 nan 0.000 0.502 51 E N -1.412 118.771 120.200 -0.029 0.000 2.511 51 E HA 0.169 4.519 4.350 0.000 0.000 0.196 51 E C 0.783 177.367 176.600 -0.027 0.000 1.066 51 E CA 0.576 56.957 56.400 -0.031 0.000 0.871 51 E CB 0.311 29.982 29.700 -0.048 0.000 0.863 51 E HN 0.746 nan 8.360 nan 0.000 0.520 52 L N 0.074 121.283 121.223 -0.023 0.000 2.845 52 L HA 0.126 4.466 4.340 0.000 0.000 0.253 52 L C 0.333 177.196 176.870 -0.011 0.000 0.959 52 L CA 0.083 54.911 54.840 -0.020 0.000 1.001 52 L CB 1.260 43.303 42.059 -0.027 0.000 1.374 52 L HN -0.278 nan 8.230 nan 0.000 0.469 53 E N 2.790 122.987 120.200 -0.005 0.000 2.216 53 E HA 0.163 4.513 4.350 0.000 0.000 0.192 53 E C 1.157 177.765 176.600 0.013 0.000 0.988 53 E CA 0.863 57.266 56.400 0.006 0.000 0.834 53 E CB 0.296 30.001 29.700 0.008 0.000 0.772 53 E HN 1.039 nan 8.360 nan 0.000 0.479 54 G N 1.747 110.546 108.800 -0.001 0.000 2.159 54 G HA2 -0.238 3.722 3.960 0.000 0.000 0.227 54 G HA3 -0.238 3.722 3.960 0.000 0.000 0.227 54 G C 0.002 174.903 174.900 0.001 0.000 0.986 54 G CA 0.029 45.123 45.100 -0.009 0.000 0.651 54 G HN 0.124 nan 8.290 nan 0.000 0.523 55 K N 0.958 121.362 120.400 0.007 0.000 2.258 55 K HA 0.421 4.741 4.320 0.000 0.000 0.264 55 K C -2.434 174.167 176.600 0.002 0.000 1.007 55 K CA -1.656 54.639 56.287 0.014 0.000 0.941 55 K CB 0.605 33.113 32.500 0.013 0.000 0.966 55 K HN 0.015 nan 8.250 nan 0.000 0.480 56 P HA -0.059 nan 4.420 nan 0.000 0.264 56 P C 0.543 177.841 177.300 -0.003 0.000 1.193 56 P CA 0.847 63.948 63.100 0.002 0.000 0.763 56 P CB 0.633 32.341 31.700 0.012 0.000 0.810 57 G N 2.083 110.878 108.800 -0.009 0.000 2.279 57 G HA2 -0.215 3.745 3.960 0.000 0.000 0.223 57 G HA3 -0.215 3.745 3.960 0.000 0.000 0.223 57 G C 0.044 174.938 174.900 -0.009 0.000 1.015 57 G CA -0.435 44.660 45.100 -0.007 0.000 0.621 57 G HN 0.555 nan 8.290 nan 0.000 0.506 58 Q N 1.701 121.494 119.800 -0.012 0.000 2.286 58 Q HA 0.543 4.883 4.340 0.000 0.000 0.257 58 Q C 0.360 176.348 176.000 -0.020 0.000 0.941 58 Q CA 0.636 56.431 55.803 -0.013 0.000 0.912 58 Q CB 1.247 29.977 28.738 -0.013 0.000 1.192 58 Q HN 0.556 nan 8.270 nan 0.000 0.410 59 T N -0.579 113.964 114.554 -0.017 0.000 2.916 59 T HA 0.741 5.091 4.350 0.000 0.000 0.292 59 T C -1.235 173.454 174.700 -0.020 0.000 1.064 59 T CA -0.942 61.146 62.100 -0.021 0.000 1.011 59 T CB 1.393 70.251 68.868 -0.017 0.000 1.152 59 T HN 0.334 nan 8.240 nan 0.000 0.510 60 L N 1.611 122.820 121.223 -0.024 0.000 2.528 60 L HA 0.678 5.018 4.340 0.000 0.000 0.267 60 L C -1.863 174.989 176.870 -0.031 0.000 0.961 60 L CA -0.880 53.947 54.840 -0.023 0.000 0.866 60 L CB 1.728 43.770 42.059 -0.028 0.000 1.248 60 L HN 0.841 nan 8.230 nan 0.000 0.404 61 L N 5.933 127.139 121.223 -0.030 0.000 2.277 61 L HA 0.595 4.935 4.340 0.000 0.000 0.284 61 L C -1.363 175.461 176.870 -0.076 0.000 1.028 61 L CA -0.013 54.782 54.840 -0.075 0.000 0.835 61 L CB 0.836 42.850 42.059 -0.075 0.000 1.215 61 L HN 0.585 nan 8.230 nan 0.000 0.425 62 L N 5.232 126.399 121.223 -0.093 0.000 2.289 62 L HA 0.432 4.772 4.340 0.000 0.000 0.285 62 L C -0.593 176.188 176.870 -0.148 0.000 1.049 62 L CA -0.634 54.195 54.840 -0.018 0.000 0.804 62 L CB 0.998 43.105 42.059 0.079 0.000 1.195 62 L HN 0.610 nan 8.230 nan 0.000 0.428 63 H N 0.738 119.775 119.070 -0.054 0.000 2.472 63 H HA 0.304 4.860 4.556 0.000 0.000 0.338 63 H C -0.414 174.798 175.328 -0.193 0.000 1.133 63 H CA -0.485 55.413 56.048 -0.249 0.000 1.216 63 H CB 0.762 30.282 29.762 -0.404 0.000 1.497 63 H HN 0.578 nan 8.280 nan 0.000 0.500 64 H N -0.603 118.534 119.070 0.112 0.000 2.655 64 H HA -0.157 4.399 4.556 0.000 0.000 0.313 64 H C -0.444 174.842 175.328 -0.070 0.000 1.141 64 H CA -0.110 55.952 56.048 0.023 0.000 1.138 64 H CB -1.652 28.128 29.762 0.029 0.000 1.446 64 H HN 0.161 nan 8.280 nan 0.000 0.415 65 V N 0.944 120.852 119.914 -0.009 0.000 2.673 65 V HA 0.001 4.121 4.120 0.000 0.000 0.303 65 V C -1.326 174.612 176.094 -0.261 0.000 1.046 65 V CA -0.949 61.228 62.300 -0.205 0.000 1.126 65 V CB 0.453 32.263 31.823 -0.022 0.000 0.934 65 V HN 0.183 nan 8.190 nan 0.000 0.487 66 P HA -0.122 nan 4.420 nan 0.000 0.255 66 P C 0.096 177.311 177.300 -0.141 0.000 1.141 66 P CA 0.601 63.524 63.100 -0.295 0.000 0.767 66 P CB -0.143 31.351 31.700 -0.344 0.000 0.726 67 N N 0.686 119.331 118.700 -0.091 0.000 2.684 67 N HA -0.165 4.575 4.740 0.000 0.000 0.284 67 N C -0.756 174.731 175.510 -0.038 0.000 1.067 67 N CA 0.867 53.887 53.050 -0.051 0.000 0.791 67 N CB -1.031 37.432 38.487 -0.040 0.000 0.934 67 N HN 0.113 nan 8.380 nan 0.000 0.566 68 V N 1.771 121.666 119.914 -0.031 0.000 2.668 68 V HA 0.198 4.318 4.120 0.000 0.000 0.304 68 V C 1.665 177.758 176.094 -0.001 0.000 1.071 68 V CA -0.853 61.436 62.300 -0.018 0.000 0.894 68 V CB 2.210 34.020 31.823 -0.022 0.000 1.008 68 V HN 0.243 nan 8.190 nan 0.000 0.425 69 L N 1.670 122.896 121.223 0.005 0.000 1.956 69 L HA -0.112 4.228 4.340 0.000 0.000 0.216 69 L C 1.408 178.292 176.870 0.023 0.000 1.073 69 L CA 1.421 56.269 54.840 0.014 0.000 0.762 69 L CB -0.170 41.900 42.059 0.018 0.000 0.889 69 L HN 0.709 nan 8.230 nan 0.000 0.433 70 S N 0.216 115.928 115.700 0.021 0.000 2.552 70 S HA -0.050 4.420 4.470 0.000 0.000 0.289 70 S C 1.129 175.743 174.600 0.023 0.000 1.304 70 S CA -0.132 58.081 58.200 0.021 0.000 1.063 70 S CB 0.816 64.028 63.200 0.019 0.000 0.848 70 S HN 0.374 nan 8.310 nan 0.000 0.499 71 E N 2.252 122.471 120.200 0.031 0.000 2.427 71 E HA -0.002 4.348 4.350 0.000 0.000 0.196 71 E C 0.215 176.784 176.600 -0.051 0.000 1.028 71 E CA 0.567 56.999 56.400 0.053 0.000 0.864 71 E CB 0.202 29.958 29.700 0.094 0.000 0.813 71 E HN 0.429 nan 8.360 nan 0.000 0.514 72 R N 0.382 120.831 120.500 -0.085 0.000 2.698 72 R HA 0.549 4.889 4.340 0.000 0.000 0.275 72 R C -1.083 175.150 176.300 -0.111 0.000 1.001 72 R CA -0.678 55.309 56.100 -0.187 0.000 0.896 72 R CB 2.007 32.157 30.300 -0.249 0.000 1.218 72 R HN 0.009 nan 8.270 nan 0.000 0.462 73 I N 3.553 124.051 120.570 -0.119 0.000 2.521 73 I HA 0.158 4.328 4.170 0.000 0.000 0.277 73 I C -0.960 175.117 176.117 -0.067 0.000 1.054 73 I CA -0.887 60.377 61.300 -0.061 0.000 1.117 73 I CB 1.673 39.658 38.000 -0.025 0.000 1.217 73 I HN 0.258 nan 8.210 nan 0.000 0.469 74 L N 7.684 128.875 121.223 -0.053 0.000 2.278 74 L HA 0.416 4.756 4.340 0.000 0.000 0.287 74 L C -0.819 176.035 176.870 -0.026 0.000 1.072 74 L CA 0.140 54.953 54.840 -0.045 0.000 0.819 74 L CB 0.487 42.525 42.059 -0.034 0.000 1.176 74 L HN 0.352 nan 8.230 nan 0.000 0.435 75 L N 6.788 127.992 121.223 -0.032 0.000 2.309 75 L HA 0.498 4.838 4.340 0.000 0.000 0.282 75 L C -0.099 176.746 176.870 -0.041 0.000 1.036 75 L CA -0.247 54.572 54.840 -0.036 0.000 0.806 75 L CB 1.560 43.596 42.059 -0.038 0.000 1.220 75 L HN 0.580 nan 8.230 nan 0.000 0.429 76 I N 1.780 122.317 120.570 -0.055 0.000 2.498 76 I HA 0.302 4.472 4.170 0.000 0.000 0.290 76 I C 0.645 176.704 176.117 -0.098 0.000 1.032 76 I CA -0.602 60.662 61.300 -0.060 0.000 1.073 76 I CB 2.184 40.157 38.000 -0.044 0.000 1.251 76 I HN 0.603 nan 8.210 nan 0.000 0.426 77 G N 3.941 112.695 108.800 -0.077 0.000 2.343 77 G HA2 0.222 4.182 3.960 0.000 0.000 0.254 77 G HA3 0.222 4.182 3.960 0.000 0.000 0.254 77 G C 0.280 175.120 174.900 -0.099 0.000 1.277 77 G CA -0.157 44.891 45.100 -0.085 0.000 0.909 77 G HN 0.847 nan 8.290 nan 0.000 0.502 78 C N 2.374 121.577 119.300 -0.161 0.000 3.125 78 C HA 0.600 5.060 4.460 0.000 0.000 0.284 78 C C 1.857 176.876 174.990 0.049 0.000 1.386 78 C CA 0.108 59.051 59.018 -0.125 0.000 1.763 78 C CB -1.174 26.333 27.740 -0.388 0.000 2.377 78 C HN 1.353 nan 8.230 nan 0.000 0.620 79 G N 2.322 111.167 108.800 0.075 0.000 2.595 79 G HA2 -0.233 3.727 3.960 0.000 0.000 0.297 79 G HA3 -0.233 3.727 3.960 0.000 0.000 0.297 79 G C -0.478 174.573 174.900 0.251 0.000 1.181 79 G CA 0.417 45.599 45.100 0.137 0.000 0.963 79 G HN 0.454 nan 8.290 nan 0.000 0.541 80 K N 0.767 121.335 120.400 0.280 0.000 2.541 80 K HA 0.586 4.906 4.320 0.000 0.000 0.250 80 K C 0.591 177.269 176.600 0.130 0.000 0.950 80 K CA -0.360 56.063 56.287 0.227 0.000 0.805 80 K CB 2.166 34.719 32.500 0.089 0.000 1.166 80 K HN 0.452 nan 8.250 nan 0.000 0.430 81 E N 1.462 121.478 120.200 -0.307 0.000 2.840 81 E HA -0.386 3.964 4.350 0.000 0.000 0.219 81 E C 1.358 177.917 176.600 -0.069 0.000 0.850 81 E CA 2.011 58.048 56.400 -0.604 0.000 1.211 81 E CB -0.089 29.245 29.700 -0.611 0.000 1.288 81 E HN 0.617 nan 8.360 nan 0.000 0.485 82 R N 1.199 121.683 120.500 -0.028 0.000 2.275 82 R HA -0.037 4.303 4.340 0.000 0.000 0.199 82 R C 1.689 178.049 176.300 0.100 0.000 0.989 82 R CA 0.705 56.882 56.100 0.129 0.000 1.016 82 R CB 0.042 30.459 30.300 0.194 0.000 0.918 82 R HN 0.265 nan 8.270 nan 0.000 0.473 83 E N 0.657 120.897 120.200 0.067 0.000 2.526 83 E HA -0.157 4.193 4.350 0.000 0.000 0.205 83 E C -0.432 176.222 176.600 0.091 0.000 1.104 83 E CA 0.078 56.517 56.400 0.066 0.000 0.899 83 E CB -0.043 29.691 29.700 0.057 0.000 0.838 83 E HN 0.116 nan 8.360 nan 0.000 0.564 84 L N 2.727 124.023 121.223 0.121 0.000 2.268 84 L HA 0.102 4.442 4.340 0.000 0.000 0.289 84 L C -0.211 176.709 176.870 0.083 0.000 1.064 84 L CA -0.402 54.520 54.840 0.136 0.000 0.824 84 L CB 0.355 42.539 42.059 0.207 0.000 1.202 84 L HN -0.071 nan 8.230 nan 0.000 0.433 85 D N 1.536 121.978 120.400 0.070 0.000 2.432 85 D HA 0.140 4.780 4.640 0.000 0.000 0.258 85 D C 0.709 177.049 176.300 0.066 0.000 1.146 85 D CA -0.449 53.574 54.000 0.037 0.000 1.015 85 D CB 0.539 41.351 40.800 0.021 0.000 1.107 85 D HN 0.519 nan 8.370 nan 0.000 0.529 86 E N -0.883 119.339 120.200 0.037 0.000 2.118 86 E HA -0.248 4.102 4.350 0.000 0.000 0.195 86 E C 1.920 178.589 176.600 0.115 0.000 0.992 86 E CA 1.090 57.537 56.400 0.078 0.000 0.804 86 E CB -0.044 29.668 29.700 0.020 0.000 0.741 86 E HN 0.394 nan 8.360 nan 0.000 0.458 87 R N 0.933 121.468 120.500 0.059 0.000 2.070 87 R HA -0.182 4.158 4.340 0.000 0.000 0.233 87 R C 2.269 178.601 176.300 0.054 0.000 1.137 87 R CA 1.849 57.972 56.100 0.039 0.000 0.945 87 R CB 0.011 30.314 30.300 0.006 0.000 0.845 87 R HN 0.181 nan 8.270 nan 0.000 0.430 88 Q N -1.251 118.591 119.800 0.070 0.000 2.167 88 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 88 Q C 1.796 177.856 176.000 0.099 0.000 0.970 88 Q CA 1.441 57.287 55.803 0.072 0.000 0.855 88 Q CB -0.211 28.575 28.738 0.080 0.000 0.911 88 Q HN 0.439 nan 8.270 nan 0.000 0.438 89 Y N 1.963 122.276 120.300 0.022 0.000 2.181 89 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 89 Y C 1.797 177.710 175.900 0.021 0.000 1.146 89 Y CA 1.513 59.629 58.100 0.027 0.000 1.164 89 Y CB 0.069 38.543 38.460 0.024 0.000 0.982 89 Y HN -0.138 nan 8.280 nan 0.000 0.515 90 K N -0.168 120.209 120.400 -0.038 0.000 2.148 90 K HA -0.210 4.110 4.320 0.000 0.000 0.204 90 K C 2.219 178.751 176.600 -0.113 0.000 1.050 90 K CA 1.522 57.735 56.287 -0.124 0.000 0.942 90 K CB -0.166 32.329 32.500 -0.009 0.000 0.724 90 K HN 0.475 nan 8.250 nan 0.000 0.446 91 Q N 0.371 120.136 119.800 -0.058 0.000 2.020 91 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 91 Q C 2.124 178.087 176.000 -0.062 0.000 0.982 91 Q CA 1.490 57.268 55.803 -0.041 0.000 0.838 91 Q CB -0.008 28.722 28.738 -0.013 0.000 0.899 91 Q HN 0.083 nan 8.270 nan 0.000 0.423 92 V N 1.025 120.891 119.914 -0.080 0.000 2.278 92 V HA -0.327 3.793 4.120 0.000 0.000 0.251 92 V C 2.145 178.181 176.094 -0.097 0.000 1.062 92 V CA 1.908 64.159 62.300 -0.082 0.000 1.038 92 V CB -0.507 31.268 31.823 -0.081 0.000 0.646 92 V HN 0.400 nan 8.190 nan 0.000 0.447 93 I N -0.580 119.884 120.570 -0.177 0.000 2.315 93 I HA -0.286 3.884 4.170 0.000 0.000 0.248 93 I C 2.661 178.748 176.117 -0.049 0.000 1.117 93 I CA 1.763 62.987 61.300 -0.126 0.000 1.404 93 I CB -0.354 37.509 38.000 -0.228 0.000 1.071 93 I HN 0.423 nan 8.210 nan 0.000 0.419 94 Q N 1.270 121.039 119.800 -0.052 0.000 2.096 94 Q HA -0.301 4.039 4.340 0.000 0.000 0.204 94 Q C 2.152 178.151 176.000 -0.001 0.000 0.982 94 Q CA 1.869 57.666 55.803 -0.011 0.000 0.850 94 Q CB 0.029 28.761 28.738 -0.010 0.000 0.901 94 Q HN 0.151 nan 8.270 nan 0.000 0.422 95 K N -0.131 120.261 120.400 -0.013 0.000 2.057 95 K HA -0.087 4.233 4.320 0.000 0.000 0.207 95 K C 1.873 178.471 176.600 -0.003 0.000 1.049 95 K CA 2.123 58.405 56.287 -0.007 0.000 0.931 95 K CB -0.525 31.966 32.500 -0.014 0.000 0.714 95 K HN 0.263 nan 8.250 nan 0.000 0.440 96 T N 1.537 116.088 114.554 -0.005 0.000 2.746 96 T HA -0.100 4.250 4.350 0.000 0.000 0.267 96 T C 1.698 176.406 174.700 0.013 0.000 1.039 96 T CA 1.356 63.459 62.100 0.005 0.000 1.142 96 T CB -0.136 68.740 68.868 0.013 0.000 0.866 96 T HN 0.058 nan 8.240 nan 0.000 0.444 97 I N 2.034 122.620 120.570 0.026 0.000 2.202 97 I HA -0.114 4.056 4.170 0.000 0.000 0.242 97 I C 2.295 178.426 176.117 0.023 0.000 1.091 97 I CA 1.151 62.472 61.300 0.035 0.000 1.368 97 I CB -1.138 36.902 38.000 0.066 0.000 1.058 97 I HN 0.249 nan 8.210 nan 0.000 0.410 98 N N 0.724 119.437 118.700 0.022 0.000 2.069 98 N HA -0.161 4.579 4.740 0.000 0.000 0.191 98 N C 1.809 177.325 175.510 0.011 0.000 1.031 98 N CA 1.984 55.045 53.050 0.019 0.000 0.852 98 N CB -0.613 37.884 38.487 0.018 0.000 1.018 98 N HN 0.326 nan 8.380 nan 0.000 0.423 99 T N 2.153 116.711 114.554 0.006 0.000 2.746 99 T HA -0.007 4.343 4.350 0.000 0.000 0.267 99 T C 2.157 176.856 174.700 -0.002 0.000 1.039 99 T CA 0.627 62.728 62.100 0.001 0.000 1.142 99 T CB -0.183 68.683 68.868 -0.004 0.000 0.866 99 T HN 0.149 nan 8.240 nan 0.000 0.444 100 L N 1.038 122.259 121.223 -0.005 0.000 2.093 100 L HA -0.025 4.315 4.340 0.000 0.000 0.208 100 L C 2.129 178.993 176.870 -0.009 0.000 1.085 100 L CA 0.836 55.669 54.840 -0.012 0.000 0.755 100 L CB -0.418 41.630 42.059 -0.018 0.000 0.904 100 L HN 0.198 nan 8.230 nan 0.000 0.435 101 N N -0.389 118.309 118.700 -0.003 0.000 2.515 101 N HA -0.097 4.643 4.740 0.000 0.000 0.191 101 N C 0.754 176.265 175.510 0.002 0.000 1.182 101 N CA 0.625 53.673 53.050 -0.003 0.000 0.879 101 N CB 0.089 38.577 38.487 0.002 0.000 0.984 101 N HN 0.354 nan 8.380 nan 0.000 0.453 102 D N -0.491 119.911 120.400 0.005 0.000 2.392 102 D HA -0.002 4.638 4.640 0.000 0.000 0.206 102 D C 1.249 177.558 176.300 0.015 0.000 1.046 102 D CA 0.446 54.452 54.000 0.010 0.000 0.865 102 D CB 0.964 41.771 40.800 0.011 0.000 0.969 102 D HN 0.291 nan 8.370 nan 0.000 0.509 103 T N -2.930 111.633 114.554 0.015 0.000 2.946 103 T HA 0.475 4.825 4.350 0.000 0.000 0.295 103 T C 1.194 175.907 174.700 0.021 0.000 1.143 103 T CA -0.137 61.981 62.100 0.029 0.000 0.944 103 T CB 1.315 70.198 68.868 0.025 0.000 1.800 103 T HN -0.118 nan 8.240 nan 0.000 0.590 104 G N 0.299 109.116 108.800 0.028 0.000 3.774 104 G HA2 0.385 4.345 3.960 0.000 0.000 0.287 104 G HA3 0.385 4.345 3.960 0.000 0.000 0.287 104 G C 0.076 174.980 174.900 0.006 0.000 1.030 104 G CA -0.490 44.620 45.100 0.016 0.000 0.824 104 G HN 0.672 nan 8.290 nan 0.000 0.518 105 S N 0.486 116.184 115.700 -0.003 0.000 2.549 105 S HA 0.161 4.631 4.470 0.000 0.000 0.286 105 S C 1.178 175.761 174.600 -0.027 0.000 1.314 105 S CA 0.098 58.288 58.200 -0.017 0.000 1.062 105 S CB 1.419 64.602 63.200 -0.029 0.000 0.865 105 S HN 0.259 nan 8.310 nan 0.000 0.498 106 M N 1.294 120.876 119.600 -0.031 0.000 2.382 106 M HA 0.136 4.616 4.480 0.000 0.000 0.247 106 M C -0.139 176.122 176.300 -0.064 0.000 1.104 106 M CA 0.271 55.545 55.300 -0.042 0.000 1.030 106 M CB 0.239 32.819 32.600 -0.033 0.000 1.424 106 M HN 0.769 nan 8.290 nan 0.000 0.486 107 E N -1.159 119.002 120.200 -0.065 0.000 2.409 107 E HA 0.804 5.154 4.350 0.000 0.000 0.280 107 E C -1.538 175.017 176.600 -0.076 0.000 1.079 107 E CA -1.042 55.305 56.400 -0.088 0.000 0.840 107 E CB 0.857 30.505 29.700 -0.087 0.000 1.309 107 E HN -0.004 nan 8.360 nan 0.000 0.447 108 A N 0.055 122.817 122.820 -0.097 0.000 2.610 108 A HA 0.724 5.044 4.320 0.000 0.000 0.291 108 A C -1.526 176.002 177.584 -0.094 0.000 1.086 108 A CA -0.692 51.303 52.037 -0.071 0.000 0.677 108 A CB 1.668 20.632 19.000 -0.061 0.000 1.278 108 A HN 0.664 nan 8.150 nan 0.000 0.414 109 V N 0.358 120.251 119.914 -0.035 0.000 2.409 109 V HA 0.504 4.624 4.120 0.000 0.000 0.291 109 V C -0.394 175.691 176.094 -0.016 0.000 1.020 109 V CA -0.578 61.678 62.300 -0.072 0.000 0.848 109 V CB 1.032 32.867 31.823 0.019 0.000 0.990 109 V HN 1.088 nan 8.190 nan 0.000 0.430 110 C N 5.764 124.973 119.300 -0.152 0.000 2.322 110 C HA 0.663 5.124 4.460 0.000 0.000 0.324 110 C C 0.498 175.449 174.990 -0.065 0.000 1.284 110 C CA -0.411 58.615 59.018 0.014 0.000 1.606 110 C CB 0.148 27.907 27.740 0.031 0.000 2.251 110 C HN 0.831 nan 8.230 nan 0.000 0.502 111 F N 4.475 124.494 119.950 0.114 0.000 2.639 111 F HA 0.297 4.824 4.527 0.000 0.000 0.302 111 F C 1.494 177.383 175.800 0.150 0.000 1.097 111 F CA -0.092 57.985 58.000 0.129 0.000 1.294 111 F CB -0.146 38.907 39.000 0.090 0.000 1.027 111 F HN 0.517 nan 8.300 nan 0.000 0.550 112 L N -0.005 121.398 121.223 0.301 0.000 2.465 112 L HA -0.105 4.235 4.340 0.000 0.000 0.224 112 L C 2.007 179.070 176.870 0.322 0.000 1.145 112 L CA 1.199 56.200 54.840 0.268 0.000 0.834 112 L CB -0.852 41.330 42.059 0.204 0.000 0.944 112 L HN 0.227 nan 8.230 nan 0.000 0.451 113 T N -3.937 110.786 114.554 0.282 0.000 3.160 113 T HA -0.041 4.309 4.350 0.000 0.000 0.257 113 T C 1.113 175.896 174.700 0.138 0.000 1.147 113 T CA 0.410 62.632 62.100 0.204 0.000 1.064 113 T CB -0.133 68.791 68.868 0.093 0.000 0.949 113 T HN 0.415 nan 8.240 nan 0.000 0.526 114 E N 0.484 120.794 120.200 0.183 0.000 2.501 114 E HA 0.299 4.649 4.350 0.000 0.000 0.201 114 E C -0.008 176.701 176.600 0.182 0.000 1.016 114 E CA -0.308 56.190 56.400 0.164 0.000 0.920 114 E CB 0.249 30.065 29.700 0.193 0.000 1.023 114 E HN 0.515 nan 8.360 nan 0.000 0.474 115 L N 0.864 122.206 121.223 0.199 0.000 2.464 115 L HA 0.138 4.478 4.340 0.000 0.000 0.264 115 L C 0.454 177.431 176.870 0.179 0.000 1.199 115 L CA -0.273 54.712 54.840 0.242 0.000 0.818 115 L CB 0.148 42.377 42.059 0.284 0.000 1.102 115 L HN 0.100 nan 8.230 nan 0.000 0.473 116 H N 0.964 120.091 119.070 0.095 0.000 2.820 116 H HA 0.353 4.910 4.556 0.000 0.000 0.278 116 H C -1.023 174.308 175.328 0.005 0.000 1.142 116 H CA -0.309 55.756 56.048 0.028 0.000 1.346 116 H CB 0.456 30.229 29.762 0.018 0.000 1.438 116 H HN 0.173 nan 8.280 nan 0.000 0.473 117 V N 6.282 126.071 119.914 -0.208 0.000 2.370 117 V HA 0.135 4.255 4.120 0.000 0.000 0.279 117 V C 0.040 175.973 176.094 -0.268 0.000 1.029 117 V CA -1.140 61.030 62.300 -0.217 0.000 0.870 117 V CB 1.061 32.669 31.823 -0.358 0.000 0.984 117 V HN 0.799 nan 8.190 nan 0.000 0.451 118 K N 3.883 124.173 120.400 -0.182 0.000 2.438 118 K HA 0.020 4.340 4.320 0.000 0.000 0.270 118 K C 1.397 177.899 176.600 -0.162 0.000 1.095 118 K CA 0.961 57.151 56.287 -0.163 0.000 1.174 118 K CB -0.309 32.144 32.500 -0.078 0.000 0.830 118 K HN 1.166 nan 8.250 nan 0.000 0.487 119 G N 3.134 111.834 108.800 -0.167 0.000 2.219 119 G HA2 -0.353 3.607 3.960 0.000 0.000 0.271 119 G HA3 -0.353 3.607 3.960 0.000 0.000 0.271 119 G C -0.216 174.624 174.900 -0.099 0.000 0.991 119 G CA 0.437 45.466 45.100 -0.118 0.000 0.685 119 G HN 0.632 nan 8.290 nan 0.000 0.531 120 R N 0.569 121.003 120.500 -0.109 0.000 2.387 120 R HA 0.361 4.701 4.340 0.000 0.000 0.314 120 R C 0.449 176.785 176.300 0.060 0.000 0.958 120 R CA -0.399 55.696 56.100 -0.008 0.000 0.846 120 R CB 0.933 31.210 30.300 -0.040 0.000 1.147 120 R HN 0.451 nan 8.270 nan 0.000 0.447 121 N N 1.550 120.376 118.700 0.211 0.000 2.255 121 N HA -0.125 4.615 4.740 0.000 0.000 0.253 121 N C 0.726 176.299 175.510 0.106 0.000 1.313 121 N CA -0.356 52.781 53.050 0.146 0.000 0.912 121 N CB 0.304 38.896 38.487 0.174 0.000 1.145 121 N HN 0.546 nan 8.380 nan 0.000 0.511 122 N N -1.052 117.685 118.700 0.061 0.000 2.149 122 N HA -0.274 4.466 4.740 0.000 0.000 0.188 122 N C 1.394 176.896 175.510 -0.013 0.000 1.019 122 N CA 1.157 54.217 53.050 0.017 0.000 0.857 122 N CB -0.276 38.225 38.487 0.025 0.000 0.997 122 N HN 0.666 nan 8.380 nan 0.000 0.426 123 Y N 0.065 120.285 120.300 -0.133 0.000 2.145 123 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 123 Y C 1.831 177.528 175.900 -0.338 0.000 1.145 123 Y CA 1.854 59.798 58.100 -0.260 0.000 1.148 123 Y CB -0.813 37.454 38.460 -0.322 0.000 0.981 123 Y HN 0.098 nan 8.280 nan 0.000 0.507 124 W N 1.061 122.313 121.300 -0.079 0.000 2.388 124 W HA -0.108 4.552 4.660 0.000 0.000 0.294 124 W C 2.388 178.777 176.519 -0.216 0.000 1.212 124 W CA 1.550 58.786 57.345 -0.182 0.000 1.271 124 W CB -0.177 29.257 29.460 -0.043 0.000 1.126 124 W HN -0.089 nan 8.180 nan 0.000 0.535 125 K N -0.181 120.195 120.400 -0.041 0.000 2.057 125 K HA -0.143 4.177 4.320 0.000 0.000 0.207 125 K C 1.737 178.262 176.600 -0.126 0.000 1.049 125 K CA 1.577 57.788 56.287 -0.127 0.000 0.931 125 K CB -0.700 31.659 32.500 -0.236 0.000 0.714 125 K HN 0.061 nan 8.250 nan 0.000 0.440 126 V N 1.131 120.862 119.914 -0.304 0.000 2.453 126 V HA -0.167 3.953 4.120 0.000 0.000 0.247 126 V C 2.367 178.139 176.094 -0.536 0.000 1.048 126 V CA 1.401 63.365 62.300 -0.559 0.000 1.049 126 V CB -0.424 31.119 31.823 -0.467 0.000 0.672 126 V HN 0.279 nan 8.190 nan 0.000 0.457 127 R N -0.148 120.060 120.500 -0.487 0.000 2.066 127 R HA -0.176 4.164 4.340 0.000 0.000 0.232 127 R C 2.427 178.589 176.300 -0.230 0.000 1.131 127 R CA 1.727 57.563 56.100 -0.440 0.000 0.955 127 R CB -0.179 29.720 30.300 -0.669 0.000 0.851 127 R HN 0.557 nan 8.270 nan 0.000 0.432 128 Q N -0.458 119.291 119.800 -0.085 0.000 2.124 128 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 128 Q C 2.079 178.062 176.000 -0.028 0.000 0.977 128 Q CA 1.638 57.467 55.803 0.044 0.000 0.850 128 Q CB -0.085 28.785 28.738 0.219 0.000 0.901 128 Q HN 0.424 nan 8.270 nan 0.000 0.429 129 A N 0.210 122.972 122.820 -0.096 0.000 1.877 129 A HA -0.150 4.170 4.320 0.000 0.000 0.216 129 A C 2.319 179.804 177.584 -0.164 0.000 1.186 129 A CA 1.422 53.361 52.037 -0.164 0.000 0.620 129 A CB -0.753 18.050 19.000 -0.328 0.000 0.822 129 A HN 0.212 nan 8.150 nan 0.000 0.443 130 V N 0.095 119.809 119.914 -0.334 0.000 2.261 130 V HA -0.301 3.819 4.120 0.000 0.000 0.246 130 V C 2.433 178.357 176.094 -0.283 0.000 1.047 130 V CA 2.410 64.397 62.300 -0.521 0.000 1.015 130 V CB -0.998 30.493 31.823 -0.553 0.000 0.642 130 V HN 0.647 nan 8.190 nan 0.000 0.446 131 E N -0.108 119.993 120.200 -0.166 0.000 2.085 131 E HA -0.213 4.137 4.350 0.000 0.000 0.194 131 E C 2.290 178.875 176.600 -0.025 0.000 0.994 131 E CA 1.944 58.304 56.400 -0.067 0.000 0.801 131 E CB -0.307 29.371 29.700 -0.037 0.000 0.743 131 E HN 0.592 nan 8.360 nan 0.000 0.453 132 T N 0.686 115.221 114.554 -0.031 0.000 2.821 132 T HA -0.103 4.247 4.350 0.000 0.000 0.267 132 T C 1.929 176.648 174.700 0.031 0.000 1.046 132 T CA 0.988 63.084 62.100 -0.006 0.000 1.139 132 T CB -0.208 68.639 68.868 -0.035 0.000 0.871 132 T HN 0.255 nan 8.240 nan 0.000 0.454 133 A N 2.373 125.219 122.820 0.045 0.000 1.851 133 A HA -0.175 4.145 4.320 0.000 0.000 0.216 133 A C 2.309 179.998 177.584 0.175 0.000 1.195 133 A CA 1.440 53.568 52.037 0.151 0.000 0.622 133 A CB -0.441 18.737 19.000 0.296 0.000 0.831 133 A HN 0.209 nan 8.150 nan 0.000 0.444 134 K N -0.392 120.110 120.400 0.169 0.000 2.063 134 K HA -0.204 4.116 4.320 0.000 0.000 0.208 134 K C 1.911 178.607 176.600 0.161 0.000 1.048 134 K CA 1.822 58.219 56.287 0.183 0.000 0.928 134 K CB -0.467 32.125 32.500 0.153 0.000 0.713 134 K HN 0.697 nan 8.250 nan 0.000 0.442 135 E N 0.432 120.700 120.200 0.114 0.000 2.118 135 E HA -0.124 4.226 4.350 0.000 0.000 0.195 135 E C 1.501 178.183 176.600 0.138 0.000 0.992 135 E CA 1.730 58.193 56.400 0.105 0.000 0.804 135 E CB -0.119 29.609 29.700 0.047 0.000 0.741 135 E HN 0.172 nan 8.360 nan 0.000 0.458 136 T N 0.363 114.987 114.554 0.117 0.000 2.995 136 T HA 0.013 4.363 4.350 0.000 0.000 0.269 136 T C 1.364 176.139 174.700 0.125 0.000 1.091 136 T CA 0.783 62.949 62.100 0.109 0.000 1.128 136 T CB -0.038 68.878 68.868 0.080 0.000 0.891 136 T HN 0.177 nan 8.240 nan 0.000 0.492 137 L N -0.488 120.822 121.223 0.145 0.000 2.558 137 L HA 0.255 4.595 4.340 0.000 0.000 0.225 137 L C 0.731 177.671 176.870 0.118 0.000 1.128 137 L CA -0.200 54.710 54.840 0.117 0.000 0.868 137 L CB -0.389 41.735 42.059 0.108 0.000 1.006 137 L HN 0.245 nan 8.230 nan 0.000 0.454 138 Y N 2.249 122.595 120.300 0.076 0.000 2.712 138 Y HA 0.088 4.638 4.550 0.000 0.000 0.333 138 Y C 0.669 176.625 175.900 0.094 0.000 1.225 138 Y CA -0.105 58.049 58.100 0.090 0.000 1.499 138 Y CB 0.560 39.077 38.460 0.094 0.000 1.288 138 Y HN 0.121 nan 8.280 nan 0.000 0.575 139 S N 5.582 120.816 115.700 -0.776 0.000 2.550 139 S HA 0.490 4.960 4.470 0.000 0.000 0.270 139 S C -1.553 172.737 174.600 -0.516 0.000 1.145 139 S CA -0.958 57.000 58.200 -0.403 0.000 0.852 139 S CB 1.121 64.217 63.200 -0.174 0.000 1.119 139 S HN 0.611 nan 8.310 nan 0.000 0.465 140 F N 2.267 122.055 119.950 -0.269 0.000 2.453 140 F HA 0.491 5.018 4.527 0.000 0.000 0.358 140 F C -0.237 175.526 175.800 -0.062 0.000 1.129 140 F CA -0.781 57.140 58.000 -0.132 0.000 1.200 140 F CB 0.852 39.892 39.000 0.066 0.000 1.431 140 F HN 0.711 nan 8.300 nan 0.000 0.503 141 D N 2.408 122.616 120.400 -0.321 0.000 2.398 141 D HA -0.062 4.578 4.640 0.000 0.000 0.210 141 D C 1.849 177.962 176.300 -0.311 0.000 1.094 141 D CA 0.277 54.137 54.000 -0.232 0.000 0.839 141 D CB 0.340 41.056 40.800 -0.140 0.000 0.963 141 D HN 0.575 nan 8.370 nan 0.000 0.506 142 Q N 0.482 119.963 119.800 -0.531 0.000 2.248 142 Q HA -0.124 4.216 4.340 0.000 0.000 0.208 142 Q C 1.704 177.544 176.000 -0.267 0.000 0.984 142 Q CA 0.936 56.501 55.803 -0.397 0.000 0.875 142 Q CB -0.375 28.087 28.738 -0.459 0.000 0.910 142 Q HN 0.379 nan 8.270 nan 0.000 0.433 143 L N -0.116 120.954 121.223 -0.254 0.000 2.640 143 L HA 0.249 4.589 4.340 0.000 0.000 0.230 143 L C 0.456 177.291 176.870 -0.059 0.000 1.123 143 L CA -0.129 54.649 54.840 -0.104 0.000 0.900 143 L CB 0.207 42.255 42.059 -0.018 0.000 1.146 143 L HN -0.019 nan 8.230 nan 0.000 0.484 144 K N 0.394 120.751 120.400 -0.071 0.000 2.143 144 K HA 0.195 4.515 4.320 0.000 0.000 0.272 144 K C 1.112 177.685 176.600 -0.045 0.000 1.001 144 K CA -0.008 56.255 56.287 -0.040 0.000 0.915 144 K CB 1.566 34.047 32.500 -0.030 0.000 1.047 144 K HN -0.045 nan 8.250 nan 0.000 0.458 145 T N -1.783 112.753 114.554 -0.031 0.000 3.022 145 T HA 0.046 4.396 4.350 0.000 0.000 0.250 145 T C 0.905 175.589 174.700 -0.026 0.000 1.060 145 T CA 0.014 62.096 62.100 -0.030 0.000 1.013 145 T CB 0.082 68.935 68.868 -0.024 0.000 0.982 145 T HN 0.329 nan 8.240 nan 0.000 0.508 146 N N 2.742 121.429 118.700 -0.021 0.000 2.191 146 N HA 0.067 4.807 4.740 0.000 0.000 0.193 146 N C 0.043 175.540 175.510 -0.022 0.000 1.053 146 N CA 0.652 53.692 53.050 -0.017 0.000 0.943 146 N CB -0.559 37.921 38.487 -0.011 0.000 1.119 146 N HN 0.702 nan 8.380 nan 0.000 0.487 147 K N 0.593 120.981 120.400 -0.020 0.000 5.910 147 K HA -0.179 4.141 4.320 0.000 0.000 0.580 147 K C -0.233 176.352 176.600 -0.025 0.000 2.530 147 K CA 1.034 57.307 56.287 -0.024 0.000 1.946 147 K CB -0.697 31.782 32.500 -0.036 0.000 1.720 147 K HN 0.454 nan 8.250 nan 0.000 0.309 148 S N 1.706 117.393 115.700 -0.022 0.000 2.754 148 S HA 0.136 4.606 4.470 0.000 0.000 0.247 148 S C -0.421 174.165 174.600 -0.023 0.000 1.031 148 S CA 0.184 58.372 58.200 -0.021 0.000 1.014 148 S CB -0.391 62.800 63.200 -0.015 0.000 0.918 148 S HN 1.035 nan 8.310 nan 0.000 0.519 149 E N -0.605 119.577 120.200 -0.030 0.000 8.064 149 E HA -0.135 4.215 4.350 0.000 0.000 0.466 149 E C -2.922 173.662 176.600 -0.026 0.000 0.773 149 E CA -0.454 55.925 56.400 -0.034 0.000 1.348 149 E CB -2.432 27.248 29.700 -0.033 0.000 0.986 149 E HN 0.314 nan 8.360 nan 0.000 0.265 150 P HA 0.010 nan 4.420 nan 0.000 0.268 150 P C -0.454 176.838 177.300 -0.014 0.000 1.208 150 P CA -0.261 62.829 63.100 -0.018 0.000 0.777 150 P CB 0.485 32.173 31.700 -0.021 0.000 0.875 151 R N 3.609 124.104 120.500 -0.008 0.000 2.593 151 R HA 0.122 4.462 4.340 0.000 0.000 0.282 151 R C -0.561 175.735 176.300 -0.007 0.000 1.300 151 R CA -0.158 55.938 56.100 -0.007 0.000 1.221 151 R CB -0.176 30.123 30.300 -0.003 0.000 1.157 151 R HN 0.311 nan 8.270 nan 0.000 0.555 152 R N 4.174 124.667 120.500 -0.012 0.000 3.050 152 R HA 0.242 4.582 4.340 0.000 0.000 0.275 152 R C -1.919 174.367 176.300 -0.023 0.000 1.373 152 R CA -2.119 53.972 56.100 -0.015 0.000 1.612 152 R CB 0.780 31.070 30.300 -0.017 0.000 1.218 152 R HN 0.357 nan 8.270 nan 0.000 0.621 153 P HA -0.135 nan 4.420 nan 0.000 0.214 153 P C 0.435 177.711 177.300 -0.040 0.000 1.162 153 P CA 0.276 63.361 63.100 -0.025 0.000 0.879 153 P CB 0.221 31.911 31.700 -0.016 0.000 0.786 154 L N 0.854 122.050 121.223 -0.045 0.000 2.660 154 L HA -0.087 4.253 4.340 0.000 0.000 0.272 154 L C 1.262 178.074 176.870 -0.097 0.000 1.194 154 L CA 1.056 55.853 54.840 -0.071 0.000 0.945 154 L CB -0.136 41.882 42.059 -0.068 0.000 1.212 154 L HN -0.061 nan 8.230 nan 0.000 0.490 155 R N 3.163 123.593 120.500 -0.117 0.000 2.394 155 R HA 0.269 4.609 4.340 0.000 0.000 0.220 155 R C -0.216 175.960 176.300 -0.207 0.000 0.887 155 R CA -0.060 55.958 56.100 -0.136 0.000 1.034 155 R CB 0.669 30.912 30.300 -0.095 0.000 1.179 155 R HN 0.515 nan 8.270 nan 0.000 0.561 156 K N 0.784 121.046 120.400 -0.229 0.000 2.523 156 K HA 0.405 4.725 4.320 0.000 0.000 0.257 156 K C -1.512 174.897 176.600 -0.319 0.000 0.932 156 K CA -0.427 55.683 56.287 -0.295 0.000 0.812 156 K CB 3.001 35.386 32.500 -0.192 0.000 1.326 156 K HN -0.148 nan 8.250 nan 0.000 0.433 157 M N 2.687 122.023 119.600 -0.440 0.000 2.386 157 M HA 0.400 4.880 4.480 0.000 0.000 0.293 157 M C -1.782 174.268 176.300 -0.417 0.000 1.120 157 M CA -0.873 54.188 55.300 -0.398 0.000 0.909 157 M CB 1.935 34.288 32.600 -0.411 0.000 1.661 157 M HN 0.359 nan 8.290 nan 0.000 0.452 158 V N 4.819 124.512 119.914 -0.368 0.000 2.435 158 V HA 0.498 4.618 4.120 0.000 0.000 0.290 158 V C -1.041 174.820 176.094 -0.388 0.000 1.030 158 V CA -0.425 61.692 62.300 -0.304 0.000 0.881 158 V CB 1.583 33.301 31.823 -0.174 0.000 0.983 158 V HN 0.679 nan 8.190 nan 0.000 0.445 159 F N 3.003 122.924 119.950 -0.049 0.000 2.391 159 F HA 0.389 4.916 4.527 0.000 0.000 0.359 159 F C 0.524 176.220 175.800 -0.172 0.000 1.122 159 F CA -0.701 57.244 58.000 -0.092 0.000 1.120 159 F CB 0.888 39.877 39.000 -0.020 0.000 1.142 159 F HN 0.507 nan 8.300 nan 0.000 0.483 160 N N 2.986 121.576 118.700 -0.183 0.000 2.430 160 N HA 0.436 5.176 4.740 0.000 0.000 0.265 160 N C -1.128 174.349 175.510 -0.054 0.000 1.100 160 N CA -0.451 52.437 53.050 -0.269 0.000 0.961 160 N CB 0.859 38.856 38.487 -0.817 0.000 1.075 160 N HN 0.395 nan 8.380 nan 0.000 0.478 161 V N 2.920 122.839 119.914 0.008 0.000 2.472 161 V HA 0.538 4.658 4.120 0.000 0.000 0.290 161 V C -1.759 174.371 176.094 0.061 0.000 1.037 161 V CA -1.808 60.519 62.300 0.044 0.000 0.908 161 V CB 1.430 33.276 31.823 0.039 0.000 0.985 161 V HN 0.580 nan 8.190 nan 0.000 0.454 162 P HA -0.147 nan 4.420 nan 0.000 0.214 162 P C 0.833 178.173 177.300 0.067 0.000 1.164 162 P CA 2.256 65.405 63.100 0.083 0.000 0.942 162 P CB 0.046 31.791 31.700 0.076 0.000 0.791 163 T N -2.068 112.516 114.554 0.051 0.000 2.850 163 T HA 0.344 4.694 4.350 0.000 0.000 0.269 163 T C 1.146 175.867 174.700 0.036 0.000 1.075 163 T CA -0.588 61.537 62.100 0.042 0.000 0.987 163 T CB 0.594 69.483 68.868 0.034 0.000 1.889 163 T HN -0.074 nan 8.240 nan 0.000 0.584 164 R N -0.367 120.150 120.500 0.029 0.000 2.446 164 R HA 0.286 4.626 4.340 0.000 0.000 0.254 164 R C 2.337 178.648 176.300 0.020 0.000 0.918 164 R CA -0.229 55.886 56.100 0.025 0.000 1.069 164 R CB 0.386 30.700 30.300 0.022 0.000 1.194 164 R HN 0.319 nan 8.270 nan 0.000 0.534 165 R N 1.647 122.158 120.500 0.019 0.000 2.075 165 R HA -0.089 4.251 4.340 0.000 0.000 0.232 165 R C 1.250 177.558 176.300 0.013 0.000 1.126 165 R CA 1.256 57.364 56.100 0.013 0.000 0.963 165 R CB -0.037 30.271 30.300 0.013 0.000 0.858 165 R HN 0.275 nan 8.270 nan 0.000 0.435 166 E N 1.390 121.601 120.200 0.019 0.000 2.359 166 E HA -0.025 4.325 4.350 0.000 0.000 0.187 166 E C 1.481 178.094 176.600 0.023 0.000 1.081 166 E CA 0.190 56.603 56.400 0.021 0.000 0.929 166 E CB -0.051 29.665 29.700 0.026 0.000 1.086 166 E HN 0.361 nan 8.360 nan 0.000 0.462 167 L N 0.363 121.598 121.223 0.021 0.000 2.270 167 L HA -0.032 4.308 4.340 0.000 0.000 0.210 167 L C 2.100 178.982 176.870 0.019 0.000 1.104 167 L CA 1.059 55.913 54.840 0.024 0.000 0.804 167 L CB -0.056 42.016 42.059 0.022 0.000 0.937 167 L HN 0.101 nan 8.230 nan 0.000 0.450 168 T N -1.150 113.412 114.554 0.014 0.000 2.851 168 T HA -0.121 4.229 4.350 0.000 0.000 0.262 168 T C 2.096 176.804 174.700 0.012 0.000 1.043 168 T CA 1.455 63.560 62.100 0.009 0.000 1.140 168 T CB -0.016 68.855 68.868 0.004 0.000 0.872 168 T HN 0.468 nan 8.240 nan 0.000 0.446 169 S N 1.304 117.015 115.700 0.019 0.000 2.383 169 S HA 0.003 4.473 4.470 0.000 0.000 0.227 169 S C 2.402 177.052 174.600 0.082 0.000 1.026 169 S CA 1.303 59.532 58.200 0.048 0.000 0.981 169 S CB -1.029 62.193 63.200 0.036 0.000 0.818 169 S HN 0.477 nan 8.310 nan 0.000 0.472 170 G N 1.393 110.213 108.800 0.034 0.000 2.442 170 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 170 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 170 G C 1.391 176.284 174.900 -0.012 0.000 1.141 170 G CA 0.833 45.933 45.100 0.001 0.000 0.763 170 G HN 0.678 nan 8.290 nan 0.000 0.554 171 E N -0.150 120.050 120.200 -0.001 0.000 2.112 171 E HA 0.008 4.358 4.350 0.000 0.000 0.190 171 E C 2.702 179.257 176.600 -0.076 0.000 0.979 171 E CA 0.238 56.630 56.400 -0.014 0.000 0.814 171 E CB -0.021 29.678 29.700 -0.001 0.000 0.762 171 E HN 0.268 nan 8.360 nan 0.000 0.460 172 R N 0.715 121.155 120.500 -0.101 0.000 2.081 172 R HA -0.090 4.250 4.340 0.000 0.000 0.235 172 R C 2.310 178.379 176.300 -0.385 0.000 1.131 172 R CA 1.243 57.162 56.100 -0.301 0.000 0.960 172 R CB -0.283 29.872 30.300 -0.242 0.000 0.856 172 R HN 0.118 nan 8.270 nan 0.000 0.436 173 A N 0.761 123.498 122.820 -0.140 0.000 1.908 173 A HA -0.189 4.131 4.320 0.000 0.000 0.218 173 A C 2.118 179.536 177.584 -0.277 0.000 1.181 173 A CA 1.490 53.320 52.037 -0.346 0.000 0.627 173 A CB -0.527 18.221 19.000 -0.420 0.000 0.818 173 A HN 0.237 nan 8.150 nan 0.000 0.445 174 I N -0.965 119.507 120.570 -0.163 0.000 2.286 174 I HA -0.254 3.916 4.170 0.000 0.000 0.245 174 I C 2.780 178.864 176.117 -0.055 0.000 1.104 174 I CA 1.529 62.779 61.300 -0.084 0.000 1.397 174 I CB -0.301 37.728 38.000 0.049 0.000 1.072 174 I HN 0.490 nan 8.210 nan 0.000 0.417 175 Q N 0.485 120.241 119.800 -0.074 0.000 2.096 175 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 175 Q C 2.127 178.151 176.000 0.040 0.000 0.982 175 Q CA 1.906 57.693 55.803 -0.027 0.000 0.850 175 Q CB -0.101 28.597 28.738 -0.065 0.000 0.901 175 Q HN 0.648 nan 8.270 nan 0.000 0.422 176 H N -1.747 117.243 119.070 -0.133 0.000 2.333 176 H HA -0.041 4.515 4.556 0.000 0.000 0.302 176 H C 2.025 177.265 175.328 -0.147 0.000 1.075 176 H CA 0.407 56.355 56.048 -0.166 0.000 1.348 176 H CB -0.078 29.554 29.762 -0.218 0.000 1.393 176 H HN 0.440 nan 8.280 nan 0.000 0.509 177 G N 0.975 109.747 108.800 -0.047 0.000 2.440 177 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 177 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 177 G C 1.681 176.547 174.900 -0.055 0.000 1.154 177 G CA 0.706 45.746 45.100 -0.099 0.000 0.767 177 G HN 0.190 nan 8.290 nan 0.000 0.552 178 L N 0.521 121.729 121.223 -0.024 0.000 2.056 178 L HA -0.015 4.325 4.340 0.000 0.000 0.207 178 L C 3.414 180.304 176.870 0.032 0.000 1.078 178 L CA 1.009 55.867 54.840 0.030 0.000 0.749 178 L CB -0.397 41.709 42.059 0.077 0.000 0.901 178 L HN 0.300 nan 8.230 nan 0.000 0.433 179 A N 0.173 123.002 122.820 0.015 0.000 1.933 179 A HA -0.165 4.155 4.320 0.000 0.000 0.218 179 A C 2.205 179.776 177.584 -0.022 0.000 1.175 179 A CA 1.513 53.545 52.037 -0.008 0.000 0.628 179 A CB -0.614 18.361 19.000 -0.040 0.000 0.814 179 A HN 0.364 nan 8.150 nan 0.000 0.444 180 I N -0.464 120.091 120.570 -0.026 0.000 2.286 180 I HA -0.201 3.969 4.170 0.000 0.000 0.245 180 I C 2.922 179.042 176.117 0.005 0.000 1.104 180 I CA 0.925 62.212 61.300 -0.022 0.000 1.397 180 I CB -0.329 37.658 38.000 -0.022 0.000 1.072 180 I HN 0.332 nan 8.210 nan 0.000 0.417 181 A N 0.777 123.605 122.820 0.013 0.000 1.972 181 A HA -0.135 4.185 4.320 0.000 0.000 0.219 181 A C 2.485 180.110 177.584 0.068 0.000 1.169 181 A CA 1.813 53.873 52.037 0.037 0.000 0.635 181 A CB -0.639 18.386 19.000 0.042 0.000 0.810 181 A HN 0.443 nan 8.150 nan 0.000 0.446 182 A N -0.576 122.284 122.820 0.067 0.000 1.929 182 A HA 0.233 4.553 4.320 0.000 0.000 0.216 182 A C 2.368 180.006 177.584 0.089 0.000 1.176 182 A CA 1.626 53.718 52.037 0.092 0.000 0.628 182 A CB -1.221 17.830 19.000 0.084 0.000 0.816 182 A HN 0.646 nan 8.150 nan 0.000 0.444 183 G N 0.235 109.062 108.800 0.044 0.000 2.421 183 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 183 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 183 G C 1.519 176.461 174.900 0.069 0.000 1.171 183 G CA 1.115 46.236 45.100 0.035 0.000 0.775 183 G HN 0.449 nan 8.290 nan 0.000 0.543 184 I N 0.529 121.127 120.570 0.047 0.000 2.208 184 I HA -0.196 3.974 4.170 0.000 0.000 0.245 184 I C 2.717 178.861 176.117 0.046 0.000 1.097 184 I CA 1.571 62.890 61.300 0.033 0.000 1.363 184 I CB -0.155 37.851 38.000 0.009 0.000 1.051 184 I HN 0.184 nan 8.210 nan 0.000 0.413 185 K N 1.219 121.678 120.400 0.098 0.000 2.057 185 K HA -0.160 4.160 4.320 0.000 0.000 0.206 185 K C 2.231 178.967 176.600 0.227 0.000 1.050 185 K CA 1.372 57.765 56.287 0.176 0.000 0.935 185 K CB -0.085 32.562 32.500 0.246 0.000 0.715 185 K HN 0.272 nan 8.250 nan 0.000 0.439 186 A N 1.214 124.168 122.820 0.224 0.000 1.877 186 A HA -0.118 4.202 4.320 0.000 0.000 0.216 186 A C 2.355 180.082 177.584 0.238 0.000 1.186 186 A CA 1.920 54.124 52.037 0.278 0.000 0.620 186 A CB -0.918 18.325 19.000 0.405 0.000 0.822 186 A HN 0.485 nan 8.150 nan 0.000 0.443 187 A N 0.078 123.018 122.820 0.201 0.000 1.883 187 A HA -0.212 4.108 4.320 0.000 0.000 0.217 187 A C 2.112 179.761 177.584 0.107 0.000 1.186 187 A CA 1.900 54.027 52.037 0.151 0.000 0.624 187 A CB -0.495 18.570 19.000 0.109 0.000 0.822 187 A HN 0.554 nan 8.150 nan 0.000 0.444 188 K N -0.536 119.900 120.400 0.060 0.000 2.097 188 K HA -0.142 4.178 4.320 0.000 0.000 0.206 188 K C 1.452 178.130 176.600 0.130 0.000 1.049 188 K CA 1.370 57.656 56.287 -0.002 0.000 0.933 188 K CB -0.315 32.024 32.500 -0.268 0.000 0.717 188 K HN 0.427 nan 8.250 nan 0.000 0.442 189 D N 1.363 121.925 120.400 0.270 0.000 2.084 189 D HA -0.103 4.537 4.640 0.000 0.000 0.196 189 D C 2.081 178.525 176.300 0.241 0.000 0.985 189 D CA 0.903 55.137 54.000 0.390 0.000 0.826 189 D CB -0.292 40.758 40.800 0.417 0.000 0.978 189 D HN 0.081 nan 8.370 nan 0.000 0.456 190 L N 0.619 121.949 121.223 0.178 0.000 2.043 190 L HA -0.140 4.200 4.340 0.000 0.000 0.212 190 L C 2.559 179.476 176.870 0.079 0.000 1.075 190 L CA 1.579 56.496 54.840 0.129 0.000 0.752 190 L CB -0.755 41.347 42.059 0.072 0.000 0.891 190 L HN 0.106 nan 8.230 nan 0.000 0.432 191 G N -0.412 108.446 108.800 0.096 0.000 2.404 191 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 191 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 191 G C 1.354 176.292 174.900 0.064 0.000 1.174 191 G CA 0.505 45.697 45.100 0.154 0.000 0.780 191 G HN 0.315 nan 8.290 nan 0.000 0.537 192 N N 0.196 118.863 118.700 -0.055 0.000 2.381 192 N HA 0.020 4.760 4.740 0.000 0.000 0.182 192 N C 1.082 176.246 175.510 -0.577 0.000 1.025 192 N CA 0.291 53.089 53.050 -0.421 0.000 0.888 192 N CB -0.142 37.781 38.487 -0.940 0.000 0.965 192 N HN 0.182 nan 8.380 nan 0.000 0.438 193 M N 1.720 121.158 119.600 -0.270 0.000 2.249 193 M HA 0.112 4.592 4.480 0.000 0.000 0.340 193 M C -2.080 174.124 176.300 -0.160 0.000 1.166 193 M CA -1.563 53.703 55.300 -0.056 0.000 1.115 193 M CB -0.228 32.365 32.600 -0.012 0.000 1.606 193 M HN -0.158 nan 8.290 nan 0.000 0.448 194 P HA 0.173 nan 4.420 nan 0.000 0.272 194 P C -2.077 175.122 177.300 -0.169 0.000 1.223 194 P CA -1.064 61.938 63.100 -0.163 0.000 0.784 194 P CB -0.206 31.422 31.700 -0.120 0.000 0.923 195 P HA -0.140 nan 4.420 nan 0.000 0.228 195 P C 1.112 178.327 177.300 -0.142 0.000 1.151 195 P CA 1.075 64.098 63.100 -0.127 0.000 0.770 195 P CB -0.135 31.481 31.700 -0.141 0.000 0.786 196 N N -0.172 118.428 118.700 -0.167 0.000 2.084 196 N HA -0.093 4.647 4.740 0.000 0.000 0.190 196 N C 1.429 176.858 175.510 -0.135 0.000 1.030 196 N CA 1.461 54.424 53.050 -0.146 0.000 0.849 196 N CB -0.421 37.982 38.487 -0.140 0.000 1.012 196 N HN 0.132 nan 8.380 nan 0.000 0.423 197 I N -1.517 118.943 120.570 -0.182 0.000 3.136 197 I HA 0.111 4.281 4.170 0.000 0.000 0.262 197 I C 0.509 176.369 176.117 -0.429 0.000 1.132 197 I CA -0.036 61.102 61.300 -0.270 0.000 1.450 197 I CB 0.178 37.999 38.000 -0.299 0.000 1.315 197 I HN 0.049 nan 8.210 nan 0.000 0.460 198 C N 4.216 123.268 119.300 -0.414 0.000 2.485 198 C HA 0.217 4.677 4.460 0.000 0.000 0.408 198 C C 0.527 175.479 174.990 -0.064 0.000 1.034 198 C CA -0.688 58.138 59.018 -0.320 0.000 1.267 198 C CB -2.676 24.954 27.740 -0.184 0.000 1.703 198 C HN 0.425 nan 8.230 nan 0.000 0.530 199 N N 3.098 121.809 118.700 0.018 0.000 2.879 199 N HA 0.616 5.356 4.740 0.000 0.000 0.329 199 N C 0.833 176.411 175.510 0.114 0.000 1.337 199 N CA -0.161 52.923 53.050 0.057 0.000 0.844 199 N CB 0.398 38.908 38.487 0.038 0.000 1.236 199 N HN 0.243 nan 8.380 nan 0.000 0.601 200 A N -0.714 122.162 122.820 0.093 0.000 1.930 200 A HA 0.095 4.415 4.320 0.000 0.000 0.217 200 A C 2.086 179.726 177.584 0.092 0.000 1.175 200 A CA 1.893 53.987 52.037 0.095 0.000 0.627 200 A CB -1.574 17.479 19.000 0.087 0.000 0.815 200 A HN 0.794 nan 8.150 nan 0.000 0.443 201 A N -1.545 121.329 122.820 0.090 0.000 1.933 201 A HA -0.114 4.206 4.320 0.000 0.000 0.218 201 A C 2.110 179.755 177.584 0.102 0.000 1.175 201 A CA 1.616 53.699 52.037 0.078 0.000 0.628 201 A CB -0.759 18.283 19.000 0.070 0.000 0.814 201 A HN 0.694 nan 8.150 nan 0.000 0.444 202 Y N 0.490 120.790 120.300 0.001 0.000 2.181 202 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 202 Y C 1.969 177.855 175.900 -0.023 0.000 1.146 202 Y CA 1.830 59.925 58.100 -0.009 0.000 1.164 202 Y CB -0.241 38.211 38.460 -0.012 0.000 0.982 202 Y HN 0.224 nan 8.280 nan 0.000 0.515 203 L N -0.594 120.667 121.223 0.062 0.000 2.046 203 L HA -0.222 4.118 4.340 0.000 0.000 0.208 203 L C 2.769 179.604 176.870 -0.057 0.000 1.077 203 L CA 1.125 55.941 54.840 -0.039 0.000 0.747 203 L CB -1.014 41.072 42.059 0.046 0.000 0.896 203 L HN 0.312 nan 8.230 nan 0.000 0.432 204 A N -0.611 122.204 122.820 -0.007 0.000 1.877 204 A HA -0.257 4.063 4.320 0.000 0.000 0.216 204 A C 2.557 180.123 177.584 -0.030 0.000 1.186 204 A CA 2.080 54.120 52.037 0.006 0.000 0.620 204 A CB -0.831 18.181 19.000 0.020 0.000 0.822 204 A HN 0.386 nan 8.150 nan 0.000 0.443 205 S N -0.990 114.663 115.700 -0.078 0.000 2.374 205 S HA -0.247 4.223 4.470 0.000 0.000 0.227 205 S C 2.170 176.679 174.600 -0.152 0.000 1.037 205 S CA 1.821 59.953 58.200 -0.113 0.000 1.024 205 S CB -0.416 62.693 63.200 -0.151 0.000 0.861 205 S HN 0.580 nan 8.310 nan 0.000 0.456 206 Q N 0.680 120.317 119.800 -0.272 0.000 2.079 206 Q HA 0.051 4.391 4.340 0.000 0.000 0.200 206 Q C 2.602 178.638 176.000 0.061 0.000 0.974 206 Q CA 1.463 57.133 55.803 -0.222 0.000 0.840 206 Q CB -0.988 27.450 28.738 -0.501 0.000 0.898 206 Q HN 0.693 nan 8.270 nan 0.000 0.430 207 A N 1.383 124.255 122.820 0.087 0.000 1.933 207 A HA -0.193 4.127 4.320 0.000 0.000 0.218 207 A C 2.152 179.817 177.584 0.134 0.000 1.175 207 A CA 1.269 53.427 52.037 0.202 0.000 0.628 207 A CB -0.371 18.716 19.000 0.146 0.000 0.814 207 A HN 0.232 nan 8.150 nan 0.000 0.444 208 R N -0.809 119.734 120.500 0.073 0.000 2.090 208 R HA -0.093 4.247 4.340 0.000 0.000 0.228 208 R C 2.362 178.700 176.300 0.064 0.000 1.110 208 R CA 1.382 57.517 56.100 0.059 0.000 0.973 208 R CB -0.336 29.983 30.300 0.031 0.000 0.869 208 R HN 0.676 nan 8.270 nan 0.000 0.440 209 Q N 0.471 120.305 119.800 0.058 0.000 2.170 209 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 209 Q C 2.101 178.163 176.000 0.105 0.000 0.976 209 Q CA 0.986 56.825 55.803 0.059 0.000 0.858 209 Q CB -0.052 28.710 28.738 0.039 0.000 0.907 209 Q HN 0.148 nan 8.270 nan 0.000 0.433 210 L N 0.474 121.798 121.223 0.169 0.000 2.005 210 L HA -0.115 4.225 4.340 0.000 0.000 0.207 210 L C 2.191 179.185 176.870 0.207 0.000 1.072 210 L CA 2.038 57.003 54.840 0.209 0.000 0.744 210 L CB -0.795 41.367 42.059 0.171 0.000 0.895 210 L HN 0.109 nan 8.230 nan 0.000 0.433 211 A N -0.651 122.259 122.820 0.149 0.000 1.883 211 A HA -0.263 4.057 4.320 0.000 0.000 0.217 211 A C 1.995 179.647 177.584 0.114 0.000 1.186 211 A CA 2.087 54.204 52.037 0.134 0.000 0.624 211 A CB -0.986 18.070 19.000 0.094 0.000 0.822 211 A HN 0.558 nan 8.150 nan 0.000 0.444 212 D N -0.639 119.806 120.400 0.076 0.000 2.149 212 D HA -0.107 4.533 4.640 0.000 0.000 0.198 212 D C 2.167 178.470 176.300 0.005 0.000 0.990 212 D CA 1.554 55.576 54.000 0.038 0.000 0.839 212 D CB -0.451 40.362 40.800 0.021 0.000 0.948 212 D HN 0.396 nan 8.370 nan 0.000 0.460 213 S N -1.200 114.491 115.700 -0.015 0.000 2.423 213 S HA -0.139 4.331 4.470 0.000 0.000 0.231 213 S C 0.480 174.871 174.600 -0.348 0.000 1.014 213 S CA 0.719 58.800 58.200 -0.197 0.000 0.965 213 S CB -0.055 63.001 63.200 -0.240 0.000 0.785 213 S HN 0.255 nan 8.310 nan 0.000 0.495 214 Y N 0.806 121.125 120.300 0.032 0.000 2.629 214 Y HA 0.311 4.861 4.550 0.000 0.000 0.282 214 Y C 1.591 177.517 175.900 0.043 0.000 0.994 214 Y CA -0.175 57.950 58.100 0.042 0.000 1.126 214 Y CB 0.013 38.506 38.460 0.054 0.000 1.187 214 Y HN 0.277 nan 8.280 nan 0.000 0.600 215 S N 0.131 115.910 115.700 0.132 0.000 2.465 215 S HA -0.269 4.201 4.470 0.000 0.000 0.241 215 S C 1.952 176.595 174.600 0.071 0.000 1.000 215 S CA 1.617 59.869 58.200 0.088 0.000 0.964 215 S CB -0.148 63.080 63.200 0.048 0.000 0.763 215 S HN 0.701 nan 8.310 nan 0.000 0.512 216 K N 0.670 121.119 120.400 0.082 0.000 2.288 216 K HA 0.041 4.361 4.320 0.000 0.000 0.201 216 K C 1.184 177.796 176.600 0.020 0.000 1.048 216 K CA 1.326 57.642 56.287 0.048 0.000 0.956 216 K CB -0.171 32.360 32.500 0.053 0.000 0.746 216 K HN 0.334 nan 8.250 nan 0.000 0.461 217 N N 0.194 118.921 118.700 0.045 0.000 2.211 217 N HA 0.100 4.840 4.740 0.000 0.000 0.216 217 N C -0.898 174.591 175.510 -0.036 0.000 1.240 217 N CA 0.057 53.069 53.050 -0.064 0.000 0.895 217 N CB 1.528 39.974 38.487 -0.069 0.000 1.102 217 N HN -0.072 nan 8.380 nan 0.000 0.498 218 V N 2.440 122.405 119.914 0.085 0.000 2.495 218 V HA 0.540 4.660 4.120 0.000 0.000 0.298 218 V C -0.224 175.912 176.094 0.071 0.000 1.031 218 V CA -0.610 61.751 62.300 0.101 0.000 0.871 218 V CB 2.443 34.363 31.823 0.163 0.000 0.988 218 V HN -0.052 nan 8.190 nan 0.000 0.432 219 I N 3.024 123.623 120.570 0.048 0.000 2.545 219 I HA 0.509 4.679 4.170 0.000 0.000 0.292 219 I C -0.253 175.895 176.117 0.052 0.000 1.040 219 I CA -0.269 61.059 61.300 0.046 0.000 1.068 219 I CB 2.537 40.557 38.000 0.033 0.000 1.251 219 I HN 0.502 nan 8.210 nan 0.000 0.424 220 T N 5.825 120.416 114.554 0.060 0.000 2.807 220 T HA 0.544 4.894 4.350 0.000 0.000 0.279 220 T C -0.410 174.330 174.700 0.068 0.000 0.993 220 T CA -0.648 61.492 62.100 0.067 0.000 0.970 220 T CB 1.383 70.295 68.868 0.073 0.000 0.950 220 T HN 0.462 nan 8.240 nan 0.000 0.441 221 R N 1.653 122.201 120.500 0.080 0.000 2.599 221 R HA 0.736 5.076 4.340 0.000 0.000 0.295 221 R C -1.350 174.995 176.300 0.074 0.000 0.963 221 R CA -0.796 55.355 56.100 0.085 0.000 0.883 221 R CB 2.111 32.484 30.300 0.122 0.000 1.171 221 R HN 0.350 nan 8.270 nan 0.000 0.450 222 V N 4.612 124.556 119.914 0.050 0.000 2.444 222 V HA 0.410 4.530 4.120 0.000 0.000 0.294 222 V C -0.524 175.570 176.094 0.001 0.000 1.022 222 V CA -0.789 61.527 62.300 0.027 0.000 0.850 222 V CB 1.730 33.566 31.823 0.022 0.000 0.992 222 V HN 0.557 nan 8.190 nan 0.000 0.426 223 I N 4.325 124.872 120.570 -0.039 0.000 2.312 223 I HA 0.647 4.817 4.170 0.000 0.000 0.290 223 I C 0.911 176.954 176.117 -0.123 0.000 1.008 223 I CA 0.596 61.842 61.300 -0.090 0.000 1.226 223 I CB 1.453 39.345 38.000 -0.180 0.000 1.371 223 I HN 0.710 nan 8.210 nan 0.000 0.468 224 G N 3.816 112.557 108.800 -0.099 0.000 2.613 224 G HA2 0.324 4.284 3.960 0.000 0.000 0.303 224 G HA3 0.324 4.284 3.960 0.000 0.000 0.303 224 G C 0.520 175.339 174.900 -0.136 0.000 1.312 224 G CA -0.327 44.711 45.100 -0.104 0.000 1.036 224 G HN 0.634 nan 8.290 nan 0.000 0.513 225 E N -0.903 119.227 120.200 -0.117 0.000 2.097 225 E HA -0.240 4.110 4.350 0.000 0.000 0.196 225 E C 2.345 178.896 176.600 -0.082 0.000 1.000 225 E CA 1.511 57.843 56.400 -0.114 0.000 0.804 225 E CB 0.049 29.705 29.700 -0.073 0.000 0.740 225 E HN 0.452 nan 8.360 nan 0.000 0.454 226 Q N 1.203 120.971 119.800 -0.054 0.000 2.050 226 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 226 Q C 1.924 177.899 176.000 -0.041 0.000 0.980 226 Q CA 1.835 57.618 55.803 -0.033 0.000 0.840 226 Q CB -0.144 28.582 28.738 -0.020 0.000 0.898 226 Q HN 0.297 nan 8.270 nan 0.000 0.424 227 Q N -0.700 119.068 119.800 -0.054 0.000 2.030 227 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 227 Q C 2.213 178.163 176.000 -0.083 0.000 0.986 227 Q CA 1.936 57.707 55.803 -0.053 0.000 0.843 227 Q CB -0.229 28.478 28.738 -0.052 0.000 0.904 227 Q HN 0.428 nan 8.270 nan 0.000 0.420 228 M N 0.416 119.930 119.600 -0.143 0.000 2.144 228 M HA -0.238 4.242 4.480 0.000 0.000 0.260 228 M C 2.243 178.447 176.300 -0.160 0.000 1.067 228 M CA 1.438 56.620 55.300 -0.198 0.000 1.095 228 M CB -0.254 32.162 32.600 -0.306 0.000 1.365 228 M HN 0.097 nan 8.290 nan 0.000 0.406 229 K N 0.755 121.098 120.400 -0.095 0.000 2.025 229 K HA -0.171 4.149 4.320 0.000 0.000 0.207 229 K C 1.616 178.202 176.600 -0.023 0.000 1.049 229 K CA 1.551 57.820 56.287 -0.031 0.000 0.933 229 K CB 0.032 32.552 32.500 0.033 0.000 0.714 229 K HN 0.384 nan 8.250 nan 0.000 0.438 230 E N 0.489 120.677 120.200 -0.020 0.000 2.153 230 E HA -0.169 4.181 4.350 0.000 0.000 0.194 230 E C 1.837 178.426 176.600 -0.018 0.000 0.988 230 E CA 0.982 57.380 56.400 -0.003 0.000 0.811 230 E CB -0.031 29.670 29.700 0.000 0.000 0.746 230 E HN 0.313 nan 8.360 nan 0.000 0.466 231 L N -0.242 120.955 121.223 -0.044 0.000 2.552 231 L HA 0.101 4.441 4.340 0.000 0.000 0.227 231 L C 1.305 178.120 176.870 -0.091 0.000 1.146 231 L CA 0.387 55.209 54.840 -0.030 0.000 0.858 231 L CB -0.101 41.964 42.059 0.011 0.000 0.969 231 L HN 0.274 nan 8.230 nan 0.000 0.451 232 G N 0.345 109.016 108.800 -0.214 0.000 2.160 232 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 232 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 232 G C 0.304 174.837 174.900 -0.612 0.000 1.022 232 G CA -0.025 44.791 45.100 -0.472 0.000 0.741 232 G HN 0.317 nan 8.290 nan 0.000 0.508 233 M N 1.329 120.658 119.600 -0.451 0.000 3.654 233 M HA 0.277 4.757 4.480 0.000 0.000 0.212 233 M C 1.455 177.626 176.300 -0.216 0.000 1.354 233 M CA -0.441 54.714 55.300 -0.242 0.000 1.564 233 M CB -0.071 32.439 32.600 -0.149 0.000 1.056 233 M HN 0.239 nan 8.290 nan 0.000 0.608 234 H N -1.095 117.991 119.070 0.028 0.000 2.457 234 H HA -0.070 4.486 4.556 0.000 0.000 0.294 234 H C 2.264 177.610 175.328 0.030 0.000 1.064 234 H CA 1.296 57.358 56.048 0.023 0.000 1.330 234 H CB -0.028 29.753 29.762 0.033 0.000 1.395 234 H HN 0.497 nan 8.280 nan 0.000 0.541 235 S N 0.168 115.947 115.700 0.131 0.000 2.345 235 S HA -0.178 4.292 4.470 0.000 0.000 0.220 235 S C 2.085 176.722 174.600 0.063 0.000 1.031 235 S CA 0.680 58.933 58.200 0.089 0.000 0.996 235 S CB -0.427 62.819 63.200 0.077 0.000 0.882 235 S HN 0.387 nan 8.310 nan 0.000 0.445 236 Y N 2.101 122.354 120.300 -0.078 0.000 2.165 236 Y HA -0.012 4.538 4.550 0.000 0.000 0.286 236 Y C 1.939 177.774 175.900 -0.108 0.000 1.155 236 Y CA 1.294 59.335 58.100 -0.098 0.000 1.164 236 Y CB -0.778 37.627 38.460 -0.090 0.000 0.978 236 Y HN 0.275 nan 8.280 nan 0.000 0.513 237 L N -0.693 120.584 121.223 0.090 0.000 2.083 237 L HA -0.200 4.140 4.340 0.000 0.000 0.209 237 L C 2.743 179.602 176.870 -0.018 0.000 1.083 237 L CA 1.084 55.932 54.840 0.013 0.000 0.752 237 L CB -0.915 41.151 42.059 0.011 0.000 0.899 237 L HN 0.237 nan 8.230 nan 0.000 0.433 238 A N -0.243 122.541 122.820 -0.060 0.000 1.902 238 A HA -0.166 4.154 4.320 0.000 0.000 0.217 238 A C 2.334 179.613 177.584 -0.507 0.000 1.181 238 A CA 1.844 53.765 52.037 -0.194 0.000 0.623 238 A CB -0.868 18.034 19.000 -0.164 0.000 0.818 238 A HN 0.190 nan 8.150 nan 0.000 0.443 239 V N -0.272 119.295 119.914 -0.579 0.000 2.332 239 V HA -0.208 3.912 4.120 0.000 0.000 0.248 239 V C 2.642 178.610 176.094 -0.210 0.000 1.055 239 V CA 2.091 64.029 62.300 -0.603 0.000 1.038 239 V CB -1.205 30.437 31.823 -0.302 0.000 0.651 239 V HN 0.638 nan 8.190 nan 0.000 0.450 240 G N -1.995 106.760 108.800 -0.074 0.000 2.683 240 G HA2 -0.147 3.813 3.960 0.000 0.000 0.213 240 G HA3 -0.147 3.813 3.960 0.000 0.000 0.213 240 G C 1.379 176.287 174.900 0.013 0.000 1.142 240 G CA 0.521 45.628 45.100 0.011 0.000 0.793 240 G HN 0.483 nan 8.290 nan 0.000 0.534 241 Q N 0.303 120.100 119.800 -0.005 0.000 2.142 241 Q HA -0.192 4.148 4.340 0.000 0.000 0.213 241 Q C 2.453 178.481 176.000 0.046 0.000 1.004 241 Q CA 2.034 57.851 55.803 0.023 0.000 0.883 241 Q CB -0.588 28.168 28.738 0.030 0.000 0.939 241 Q HN 0.398 nan 8.270 nan 0.000 0.413 242 G N -0.098 108.745 108.800 0.071 0.000 2.572 242 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 242 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 242 G C 0.512 175.449 174.900 0.062 0.000 1.133 242 G CA 0.489 45.635 45.100 0.077 0.000 0.791 242 G HN 0.348 nan 8.290 nan 0.000 0.538 243 S N -0.475 115.260 115.700 0.058 0.000 2.616 243 S HA 0.235 4.705 4.470 0.000 0.000 0.277 243 S C 1.467 176.089 174.600 0.037 0.000 1.234 243 S CA 0.061 58.292 58.200 0.052 0.000 1.028 243 S CB 1.506 64.744 63.200 0.062 0.000 0.988 243 S HN 0.477 nan 8.310 nan 0.000 0.522 244 Q N 2.664 122.481 119.800 0.029 0.000 2.435 244 Q HA 0.061 4.401 4.340 0.000 0.000 0.207 244 Q C -0.096 175.915 176.000 0.020 0.000 0.956 244 Q CA 0.717 56.532 55.803 0.020 0.000 0.917 244 Q CB -0.435 28.310 28.738 0.012 0.000 0.997 244 Q HN 0.713 nan 8.270 nan 0.000 0.497 245 N N 2.083 120.799 118.700 0.027 0.000 2.520 245 N HA 0.035 4.775 4.740 0.000 0.000 0.273 245 N C -0.964 174.564 175.510 0.030 0.000 1.155 245 N CA -0.294 52.774 53.050 0.029 0.000 0.967 245 N CB 0.844 39.354 38.487 0.038 0.000 1.092 245 N HN 0.270 nan 8.380 nan 0.000 0.457 246 E N 1.391 121.604 120.200 0.022 0.000 2.373 246 E HA 0.063 4.413 4.350 0.000 0.000 0.267 246 E C -0.751 175.860 176.600 0.018 0.000 1.032 246 E CA -0.440 55.966 56.400 0.010 0.000 0.889 246 E CB 0.656 30.355 29.700 -0.001 0.000 0.984 246 E HN 0.386 nan 8.360 nan 0.000 0.425 247 S N 3.714 119.413 115.700 -0.001 0.000 2.528 247 S HA 0.328 4.798 4.470 0.000 0.000 0.277 247 S C -0.373 174.193 174.600 -0.057 0.000 1.297 247 S CA -0.390 57.821 58.200 0.018 0.000 1.052 247 S CB 0.273 63.461 63.200 -0.019 0.000 0.917 247 S HN 0.393 nan 8.310 nan 0.000 0.492 248 L N 3.383 124.616 121.223 0.015 0.000 2.476 248 L HA 0.475 4.815 4.340 0.000 0.000 0.269 248 L C -0.628 176.276 176.870 0.055 0.000 0.965 248 L CA -0.196 54.639 54.840 -0.009 0.000 0.845 248 L CB 1.781 43.850 42.059 0.018 0.000 1.259 248 L HN 0.551 nan 8.230 nan 0.000 0.403 249 M N 2.987 122.583 119.600 -0.007 0.000 2.061 249 M HA 0.412 4.892 4.480 0.000 0.000 0.346 249 M C -0.856 175.464 176.300 0.033 0.000 1.112 249 M CA -0.064 55.269 55.300 0.054 0.000 1.021 249 M CB 1.147 33.730 32.600 -0.027 0.000 1.530 249 M HN 0.526 nan 8.290 nan 0.000 0.437 250 S N 4.046 119.790 115.700 0.074 0.000 2.438 250 S HA 0.449 4.919 4.470 0.000 0.000 0.293 250 S C -0.525 174.133 174.600 0.097 0.000 1.141 250 S CA -0.724 57.523 58.200 0.078 0.000 1.080 250 S CB 1.051 64.302 63.200 0.085 0.000 0.978 250 S HN 0.585 nan 8.310 nan 0.000 0.479 251 V N 5.598 125.575 119.914 0.105 0.000 2.333 251 V HA 0.376 4.496 4.120 0.000 0.000 0.274 251 V C -0.174 175.962 176.094 0.071 0.000 1.028 251 V CA -0.454 61.916 62.300 0.118 0.000 0.851 251 V CB 0.583 32.536 31.823 0.216 0.000 1.000 251 V HN 0.776 nan 8.190 nan 0.000 0.456 252 I N 4.789 125.385 120.570 0.042 0.000 2.307 252 I HA 0.364 4.534 4.170 0.000 0.000 0.289 252 I C 0.251 176.360 176.117 -0.013 0.000 1.021 252 I CA -0.183 61.135 61.300 0.030 0.000 1.224 252 I CB 0.978 39.000 38.000 0.037 0.000 1.376 252 I HN 0.608 nan 8.210 nan 0.000 0.470 253 E N 6.105 126.297 120.200 -0.013 0.000 2.109 253 E HA 0.225 4.575 4.350 0.000 0.000 0.278 253 E C -1.309 175.305 176.600 0.025 0.000 0.954 253 E CA -0.650 55.723 56.400 -0.044 0.000 0.779 253 E CB 1.766 31.419 29.700 -0.079 0.000 1.093 253 E HN 0.413 nan 8.360 nan 0.000 0.401 254 Y N 3.222 123.466 120.300 -0.092 0.000 2.331 254 Y HA 0.273 4.823 4.550 0.000 0.000 0.338 254 Y C -0.712 175.147 175.900 -0.067 0.000 0.976 254 Y CA -0.882 57.171 58.100 -0.079 0.000 1.137 254 Y CB 0.984 39.384 38.460 -0.100 0.000 1.172 254 Y HN 0.280 nan 8.280 nan 0.000 0.478 255 K N 4.545 124.531 120.400 -0.690 0.000 2.389 255 K HA 0.461 4.781 4.320 0.000 0.000 0.261 255 K C 0.175 176.295 176.600 -0.800 0.000 1.014 255 K CA -0.309 55.658 56.287 -0.532 0.000 0.920 255 K CB 0.546 32.882 32.500 -0.275 0.000 1.149 255 K HN 0.988 nan 8.250 nan 0.000 0.444 256 G N 2.995 111.411 108.800 -0.640 0.000 3.324 256 G HA2 0.024 3.984 3.960 0.000 0.000 0.251 256 G HA3 0.024 3.984 3.960 0.000 0.000 0.251 256 G C -0.294 174.537 174.900 -0.115 0.000 1.072 256 G CA -0.237 44.648 45.100 -0.358 0.000 0.787 256 G HN 0.682 nan 8.290 nan 0.000 0.537 257 N N -0.645 117.986 118.700 -0.115 0.000 2.500 257 N HA 0.455 5.195 4.740 0.000 0.000 0.291 257 N C 0.873 176.348 175.510 -0.057 0.000 1.092 257 N CA -0.253 52.764 53.050 -0.055 0.000 0.890 257 N CB 1.444 39.916 38.487 -0.025 0.000 1.466 257 N HN -0.090 nan 8.380 nan 0.000 0.507 258 A N 1.944 124.737 122.820 -0.045 0.000 2.167 258 A HA 0.029 4.349 4.320 0.000 0.000 0.214 258 A C 0.962 178.532 177.584 -0.023 0.000 1.151 258 A CA 0.340 52.355 52.037 -0.037 0.000 0.735 258 A CB -0.383 18.598 19.000 -0.031 0.000 0.802 258 A HN 0.677 nan 8.150 nan 0.000 0.467 259 S N -0.259 115.431 115.700 -0.017 0.000 2.560 259 S HA 0.087 4.557 4.470 0.000 0.000 0.284 259 S C 0.483 175.079 174.600 -0.006 0.000 1.327 259 S CA 0.266 58.461 58.200 -0.009 0.000 1.055 259 S CB 0.883 64.081 63.200 -0.005 0.000 0.868 259 S HN 0.471 nan 8.310 nan 0.000 0.506 260 E N 0.667 120.865 120.200 -0.002 0.000 2.371 260 E HA -0.078 4.272 4.350 0.000 0.000 0.194 260 E C 0.798 177.401 176.600 0.006 0.000 1.012 260 E CA 0.815 57.216 56.400 0.001 0.000 0.860 260 E CB 0.038 29.739 29.700 0.002 0.000 0.811 260 E HN 0.898 nan 8.360 nan 0.000 0.502 261 D N 0.087 120.491 120.400 0.005 0.000 2.319 261 D HA 0.032 4.672 4.640 0.000 0.000 0.230 261 D C 0.170 176.476 176.300 0.011 0.000 1.094 261 D CA -0.087 53.919 54.000 0.009 0.000 0.856 261 D CB 0.034 40.839 40.800 0.008 0.000 0.915 261 D HN -0.044 nan 8.370 nan 0.000 0.517 262 A N 0.543 123.368 122.820 0.008 0.000 2.316 262 A HA 0.664 4.984 4.320 0.000 0.000 0.284 262 A C 0.083 177.677 177.584 0.016 0.000 1.115 262 A CA -0.617 51.425 52.037 0.008 0.000 0.812 262 A CB 0.704 19.704 19.000 -0.001 0.000 1.064 262 A HN 0.162 nan 8.150 nan 0.000 0.489 263 R N 1.367 121.879 120.500 0.021 0.000 2.744 263 R HA 0.569 4.909 4.340 0.000 0.000 0.279 263 R C -2.913 173.405 176.300 0.030 0.000 0.977 263 R CA -1.685 54.434 56.100 0.032 0.000 0.906 263 R CB 2.210 32.533 30.300 0.038 0.000 1.197 263 R HN 0.579 nan 8.270 nan 0.000 0.463 264 P HA 0.307 nan 4.420 nan 0.000 0.290 264 P C -0.606 176.712 177.300 0.029 0.000 1.275 264 P CA -0.453 62.658 63.100 0.019 0.000 0.841 264 P CB 1.159 32.848 31.700 -0.018 0.000 1.042 265 I N 2.213 122.809 120.570 0.044 0.000 2.352 265 I HA 0.164 4.334 4.170 0.000 0.000 0.290 265 I C 0.053 176.190 176.117 0.034 0.000 1.036 265 I CA -0.679 60.666 61.300 0.077 0.000 1.336 265 I CB 1.143 39.230 38.000 0.146 0.000 1.407 265 I HN -0.002 nan 8.210 nan 0.000 0.497 266 V N 8.003 127.925 119.914 0.013 0.000 2.370 266 V HA 0.385 4.505 4.120 0.000 0.000 0.283 266 V C 0.031 176.138 176.094 0.023 0.000 1.023 266 V CA -0.579 61.718 62.300 -0.006 0.000 0.857 266 V CB 1.442 33.258 31.823 -0.012 0.000 0.985 266 V HN 0.464 nan 8.190 nan 0.000 0.443 267 L N 5.495 126.735 121.223 0.028 0.000 2.296 267 L HA 0.620 4.960 4.340 0.000 0.000 0.286 267 L C -0.591 176.321 176.870 0.069 0.000 1.023 267 L CA -0.704 54.160 54.840 0.040 0.000 0.812 267 L CB 1.849 43.924 42.059 0.027 0.000 1.223 267 L HN 0.344 nan 8.230 nan 0.000 0.421 268 V N 2.329 122.300 119.914 0.095 0.000 2.334 268 V HA 0.536 4.656 4.120 0.000 0.000 0.281 268 V C 0.524 176.681 176.094 0.105 0.000 1.016 268 V CA -0.452 61.919 62.300 0.119 0.000 0.832 268 V CB 1.501 33.420 31.823 0.160 0.000 0.999 268 V HN 0.869 nan 8.190 nan 0.000 0.439 269 G N 3.498 112.353 108.800 0.092 0.000 2.368 269 G HA2 0.438 4.398 3.960 0.000 0.000 0.320 269 G HA3 0.438 4.398 3.960 0.000 0.000 0.320 269 G C -0.406 174.533 174.900 0.064 0.000 1.158 269 G CA -0.639 44.510 45.100 0.082 0.000 0.912 269 G HN 0.665 nan 8.290 nan 0.000 0.456 270 K N 1.825 122.259 120.400 0.056 0.000 2.412 270 K HA 0.296 4.616 4.320 0.000 0.000 0.284 270 K C 0.593 177.209 176.600 0.026 0.000 1.046 270 K CA -0.043 56.255 56.287 0.019 0.000 0.999 270 K CB 0.381 32.901 32.500 0.034 0.000 0.941 270 K HN 0.431 nan 8.250 nan 0.000 0.474 271 G N 6.024 114.825 108.800 0.001 0.000 4.928 271 G HA2 0.207 4.167 3.960 0.000 0.000 0.321 271 G HA3 0.207 4.167 3.960 0.000 0.000 0.321 271 G C -0.513 174.396 174.900 0.013 0.000 1.455 271 G CA -0.503 44.613 45.100 0.026 0.000 1.081 271 G HN 0.475 nan 8.290 nan 0.000 0.569 272 L N 3.004 124.224 121.223 -0.006 0.000 2.334 272 L HA 0.147 4.487 4.340 0.000 0.000 0.286 272 L C 2.079 178.952 176.870 0.005 0.000 1.108 272 L CA 0.330 55.162 54.840 -0.012 0.000 0.875 272 L CB 0.170 42.200 42.059 -0.047 0.000 1.246 272 L HN 0.517 nan 8.230 nan 0.000 0.439 273 T N 1.018 115.598 114.554 0.043 0.000 2.897 273 T HA -0.146 4.204 4.350 0.000 0.000 0.271 273 T C 0.405 175.181 174.700 0.127 0.000 1.084 273 T CA 0.880 63.016 62.100 0.060 0.000 1.123 273 T CB -0.023 68.882 68.868 0.063 0.000 0.865 273 T HN 0.236 nan 8.240 nan 0.000 0.496 274 F N 0.375 120.290 119.950 -0.058 0.000 2.650 274 F HA 0.503 5.030 4.527 0.000 0.000 0.310 274 F C -2.347 173.428 175.800 -0.042 0.000 1.112 274 F CA -1.762 56.194 58.000 -0.073 0.000 0.986 274 F CB 2.130 41.086 39.000 -0.074 0.000 1.285 274 F HN -0.086 nan 8.300 nan 0.000 0.440 275 D N 1.898 121.704 120.400 -0.989 0.000 2.421 275 D HA 0.261 4.901 4.640 0.000 0.000 0.254 275 D C 0.054 175.880 176.300 -0.789 0.000 1.238 275 D CA 0.098 53.733 54.000 -0.607 0.000 0.919 275 D CB 1.457 42.051 40.800 -0.343 0.000 1.152 275 D HN 0.436 nan 8.370 nan 0.000 0.552 276 S N 1.943 117.398 115.700 -0.409 0.000 2.558 276 S HA 0.330 4.800 4.470 0.000 0.000 0.217 276 S C 1.685 176.244 174.600 -0.069 0.000 0.975 276 S CA 0.608 58.731 58.200 -0.129 0.000 0.912 276 S CB 0.306 63.608 63.200 0.171 0.000 0.776 276 S HN 0.833 nan 8.310 nan 0.000 0.526 277 G N 0.484 109.238 108.800 -0.077 0.000 2.254 277 G HA2 0.176 4.136 3.960 0.000 0.000 0.225 277 G HA3 0.176 4.136 3.960 0.000 0.000 0.225 277 G C 1.152 176.055 174.900 0.005 0.000 1.003 277 G CA 0.226 45.305 45.100 -0.034 0.000 0.622 277 G HN 1.833 nan 8.290 nan 0.000 0.507 278 G N 0.183 109.003 108.800 0.033 0.000 2.542 278 G HA2 -0.086 3.874 3.960 0.000 0.000 0.235 278 G HA3 -0.086 3.874 3.960 0.000 0.000 0.235 278 G C 0.869 175.769 174.900 0.001 0.000 1.286 278 G CA 0.294 45.425 45.100 0.052 0.000 0.904 278 G HN 0.961 nan 8.290 nan 0.000 0.577 279 I N 1.180 121.726 120.570 -0.040 0.000 2.248 279 I HA -0.094 4.076 4.170 0.000 0.000 0.248 279 I C 2.163 178.246 176.117 -0.056 0.000 1.107 279 I CA 2.154 63.422 61.300 -0.053 0.000 1.373 279 I CB -1.394 36.552 38.000 -0.089 0.000 1.055 279 I HN 0.358 nan 8.210 nan 0.000 0.418 280 S N 1.932 117.585 115.700 -0.077 0.000 4.120 280 S HA 0.240 4.710 4.470 0.000 0.000 0.196 280 S C 0.560 175.139 174.600 -0.035 0.000 1.447 280 S CA -0.267 57.898 58.200 -0.059 0.000 0.939 280 S CB -0.702 62.453 63.200 -0.074 0.000 1.496 280 S HN 0.195 nan 8.310 nan 0.000 0.460 281 I N 2.276 122.834 120.570 -0.020 0.000 2.815 281 I HA -0.019 4.151 4.170 0.000 0.000 0.291 281 I C 0.574 176.689 176.117 -0.003 0.000 1.209 281 I CA 0.105 61.402 61.300 -0.004 0.000 1.431 281 I CB 0.488 38.493 38.000 0.009 0.000 1.351 281 I HN 0.304 nan 8.210 nan 0.000 0.585 282 K N 7.013 127.411 120.400 -0.002 0.000 2.180 282 K HA 0.305 4.625 4.320 0.000 0.000 0.251 282 K C -2.214 174.395 176.600 0.015 0.000 1.014 282 K CA -1.128 55.159 56.287 -0.000 0.000 0.913 282 K CB 0.005 32.496 32.500 -0.015 0.000 1.008 282 K HN 0.405 nan 8.250 nan 0.000 0.490 283 P HA 0.097 nan 4.420 nan 0.000 0.274 283 P C 0.053 177.373 177.300 0.033 0.000 1.256 283 P CA -0.251 62.863 63.100 0.024 0.000 0.795 283 P CB 0.748 32.462 31.700 0.024 0.000 1.038 284 S N -0.986 114.735 115.700 0.034 0.000 2.357 284 S HA -0.099 4.371 4.470 0.000 0.000 0.221 284 S C 0.653 175.280 174.600 0.045 0.000 1.031 284 S CA 0.842 59.066 58.200 0.040 0.000 0.982 284 S CB -0.585 62.634 63.200 0.031 0.000 0.853 284 S HN 0.561 nan 8.310 nan 0.000 0.458 285 E N 1.099 121.323 120.200 0.041 0.000 2.729 285 E HA 0.226 4.576 4.350 0.000 0.000 0.246 285 E C 0.968 177.604 176.600 0.061 0.000 0.984 285 E CA 0.722 57.150 56.400 0.046 0.000 0.951 285 E CB -0.493 29.232 29.700 0.042 0.000 0.914 285 E HN 0.394 nan 8.360 nan 0.000 0.509 286 G N 4.694 113.533 108.800 0.065 0.000 2.187 286 G HA2 -0.380 3.580 3.960 0.000 0.000 0.261 286 G HA3 -0.380 3.580 3.960 0.000 0.000 0.261 286 G C 0.861 175.810 174.900 0.081 0.000 1.000 286 G CA 0.607 45.756 45.100 0.083 0.000 0.718 286 G HN 0.622 nan 8.290 nan 0.000 0.519 287 M N 0.732 120.377 119.600 0.074 0.000 2.446 287 M HA -0.062 4.418 4.480 0.000 0.000 0.263 287 M C 2.449 178.822 176.300 0.120 0.000 1.066 287 M CA 2.240 57.590 55.300 0.083 0.000 1.087 287 M CB -0.328 32.342 32.600 0.116 0.000 1.406 287 M HN 0.555 nan 8.290 nan 0.000 0.459 288 D N -0.205 120.248 120.400 0.089 0.000 2.218 288 D HA -0.241 4.399 4.640 0.000 0.000 0.204 288 D C 0.885 177.145 176.300 -0.066 0.000 0.976 288 D CA 1.217 55.247 54.000 0.051 0.000 0.853 288 D CB -0.718 40.074 40.800 -0.015 0.000 0.939 288 D HN 0.538 nan 8.370 nan 0.000 0.481 289 E N -0.293 119.856 120.200 -0.085 0.000 2.472 289 E HA -0.045 4.305 4.350 0.000 0.000 0.200 289 E C 1.685 178.010 176.600 -0.459 0.000 1.046 289 E CA 0.164 56.404 56.400 -0.268 0.000 0.871 289 E CB -0.074 29.611 29.700 -0.026 0.000 0.806 289 E HN 0.285 nan 8.360 nan 0.000 0.533 290 M N 0.992 120.426 119.600 -0.275 0.000 2.686 290 M HA -0.081 4.399 4.480 0.000 0.000 0.246 290 M C 1.818 177.916 176.300 -0.337 0.000 1.096 290 M CA 1.052 56.120 55.300 -0.386 0.000 1.076 290 M CB -0.600 31.633 32.600 -0.612 0.000 1.504 290 M HN 0.102 nan 8.290 nan 0.000 0.524 291 K N -0.769 119.471 120.400 -0.266 0.000 2.362 291 K HA -0.143 4.177 4.320 0.000 0.000 0.200 291 K C 0.836 177.191 176.600 -0.408 0.000 1.046 291 K CA 1.140 57.288 56.287 -0.231 0.000 0.952 291 K CB -0.403 31.869 32.500 -0.380 0.000 0.753 291 K HN 0.206 nan 8.250 nan 0.000 0.466 292 Y N 1.645 121.692 120.300 -0.422 0.000 2.529 292 Y HA 0.035 4.585 4.550 0.000 0.000 0.290 292 Y C 1.083 176.806 175.900 -0.295 0.000 1.177 292 Y CA -0.154 57.655 58.100 -0.485 0.000 1.305 292 Y CB -0.184 37.625 38.460 -1.086 0.000 1.047 292 Y HN 0.157 nan 8.280 nan 0.000 0.522 293 D N 0.295 120.615 120.400 -0.135 0.000 2.378 293 D HA -0.076 4.564 4.640 0.000 0.000 0.227 293 D C 1.153 177.460 176.300 0.012 0.000 1.012 293 D CA 0.627 54.604 54.000 -0.038 0.000 0.905 293 D CB 0.006 40.741 40.800 -0.109 0.000 0.895 293 D HN 0.319 nan 8.370 nan 0.000 0.532 294 M N -2.735 116.880 119.600 0.025 0.000 2.405 294 M HA 0.305 4.785 4.480 0.000 0.000 0.292 294 M C 1.271 177.624 176.300 0.087 0.000 1.111 294 M CA -0.345 54.985 55.300 0.049 0.000 0.979 294 M CB -0.696 31.928 32.600 0.040 0.000 1.426 294 M HN -0.173 nan 8.290 nan 0.000 0.509 295 C N 1.343 120.718 119.300 0.125 0.000 2.419 295 C HA 0.053 4.513 4.460 0.000 0.000 0.283 295 C C 2.750 177.808 174.990 0.113 0.000 1.373 295 C CA 1.355 60.458 59.018 0.141 0.000 1.781 295 C CB -1.657 26.197 27.740 0.190 0.000 1.886 295 C HN 0.841 nan 8.230 nan 0.000 0.520 296 G N 0.519 109.381 108.800 0.103 0.000 2.433 296 G HA2 -0.054 3.906 3.960 0.000 0.000 0.216 296 G HA3 -0.054 3.906 3.960 0.000 0.000 0.216 296 G C 1.889 176.842 174.900 0.089 0.000 1.186 296 G CA 0.953 46.105 45.100 0.086 0.000 0.779 296 G HN 0.588 nan 8.290 nan 0.000 0.543 297 A N 1.072 123.947 122.820 0.091 0.000 1.972 297 A HA 0.287 4.607 4.320 0.000 0.000 0.219 297 A C 2.788 180.452 177.584 0.133 0.000 1.169 297 A CA 2.147 54.247 52.037 0.104 0.000 0.635 297 A CB -0.692 18.362 19.000 0.090 0.000 0.810 297 A HN 0.770 nan 8.150 nan 0.000 0.446 298 A N -0.027 122.866 122.820 0.122 0.000 1.877 298 A HA 0.130 4.450 4.320 0.000 0.000 0.216 298 A C 2.505 180.191 177.584 0.170 0.000 1.186 298 A CA 2.157 54.278 52.037 0.140 0.000 0.620 298 A CB -1.005 18.066 19.000 0.119 0.000 0.822 298 A HN 1.049 nan 8.150 nan 0.000 0.443 299 A N -0.738 122.155 122.820 0.121 0.000 1.930 299 A HA 0.058 4.378 4.320 0.000 0.000 0.217 299 A C 2.208 179.845 177.584 0.089 0.000 1.175 299 A CA 1.631 53.724 52.037 0.093 0.000 0.627 299 A CB -0.835 18.200 19.000 0.058 0.000 0.815 299 A HN 0.376 nan 8.150 nan 0.000 0.443 300 V N -1.330 118.643 119.914 0.098 0.000 2.343 300 V HA -0.280 3.840 4.120 0.000 0.000 0.247 300 V C 2.330 178.474 176.094 0.082 0.000 1.051 300 V CA 2.075 64.420 62.300 0.075 0.000 1.036 300 V CB -1.020 30.853 31.823 0.083 0.000 0.654 300 V HN 0.729 nan 8.190 nan 0.000 0.451 301 Y N 1.856 122.173 120.300 0.028 0.000 2.145 301 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 301 Y C 2.349 178.258 175.900 0.015 0.000 1.145 301 Y CA 1.886 60.002 58.100 0.026 0.000 1.148 301 Y CB -0.780 37.706 38.460 0.044 0.000 0.981 301 Y HN 0.200 nan 8.280 nan 0.000 0.507 302 G N -0.593 108.280 108.800 0.123 0.000 2.422 302 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 302 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 302 G C 1.688 176.530 174.900 -0.097 0.000 1.146 302 G CA 1.247 46.358 45.100 0.019 0.000 0.769 302 G HN 0.377 nan 8.290 nan 0.000 0.547 303 V N 1.311 121.182 119.914 -0.073 0.000 2.295 303 V HA -0.191 3.929 4.120 0.000 0.000 0.246 303 V C 2.966 178.947 176.094 -0.189 0.000 1.049 303 V CA 1.759 63.999 62.300 -0.099 0.000 1.024 303 V CB -0.346 31.447 31.823 -0.050 0.000 0.648 303 V HN 0.276 nan 8.190 nan 0.000 0.447 304 M N -0.596 118.871 119.600 -0.222 0.000 2.159 304 M HA -0.163 4.317 4.480 0.000 0.000 0.263 304 M C 2.259 178.321 176.300 -0.397 0.000 1.063 304 M CA 1.625 56.748 55.300 -0.295 0.000 1.110 304 M CB -1.378 31.066 32.600 -0.260 0.000 1.374 304 M HN 0.297 nan 8.290 nan 0.000 0.411 305 R N -0.064 120.181 120.500 -0.425 0.000 2.092 305 R HA -0.125 4.215 4.340 0.000 0.000 0.231 305 R C 2.254 178.354 176.300 -0.333 0.000 1.119 305 R CA 1.149 57.020 56.100 -0.381 0.000 0.970 305 R CB -0.197 29.938 30.300 -0.274 0.000 0.864 305 R HN 0.281 nan 8.270 nan 0.000 0.440 306 M N 0.632 120.075 119.600 -0.261 0.000 2.117 306 M HA -0.128 4.352 4.480 0.000 0.000 0.262 306 M C 2.050 178.160 176.300 -0.316 0.000 1.065 306 M CA 1.547 56.712 55.300 -0.225 0.000 1.114 306 M CB -0.436 32.066 32.600 -0.162 0.000 1.361 306 M HN 0.177 nan 8.290 nan 0.000 0.408 307 V N 0.979 120.648 119.914 -0.408 0.000 2.453 307 V HA -0.119 4.001 4.120 0.000 0.000 0.247 307 V C 2.439 178.059 176.094 -0.789 0.000 1.048 307 V CA 1.837 63.793 62.300 -0.572 0.000 1.049 307 V CB -0.802 30.630 31.823 -0.653 0.000 0.672 307 V HN 0.558 nan 8.190 nan 0.000 0.457 308 A N -0.078 122.269 122.820 -0.790 0.000 1.898 308 A HA -0.221 4.099 4.320 0.000 0.000 0.216 308 A C 2.116 179.307 177.584 -0.656 0.000 1.181 308 A CA 1.991 53.563 52.037 -0.775 0.000 0.620 308 A CB -0.666 17.720 19.000 -1.025 0.000 0.819 308 A HN 0.676 nan 8.150 nan 0.000 0.442 309 E N 0.264 120.099 120.200 -0.609 0.000 2.077 309 E HA -0.090 4.260 4.350 0.000 0.000 0.193 309 E C 1.595 178.139 176.600 -0.094 0.000 0.989 309 E CA 1.233 57.501 56.400 -0.220 0.000 0.800 309 E CB -0.355 29.291 29.700 -0.091 0.000 0.746 309 E HN 0.573 nan 8.360 nan 0.000 0.452 310 L N 0.062 121.194 121.223 -0.151 0.000 2.591 310 L HA 0.146 4.486 4.340 0.000 0.000 0.228 310 L C 0.468 177.305 176.870 -0.055 0.000 1.133 310 L CA 0.186 54.976 54.840 -0.084 0.000 0.880 310 L CB -0.228 41.755 42.059 -0.127 0.000 1.033 310 L HN 0.165 nan 8.230 nan 0.000 0.450 311 Q N 1.098 120.857 119.800 -0.068 0.000 2.435 311 Q HA -0.193 4.147 4.340 0.000 0.000 0.312 311 Q C -0.350 175.717 176.000 0.113 0.000 1.333 311 Q CA 0.183 56.039 55.803 0.087 0.000 0.883 311 Q CB -1.379 27.424 28.738 0.108 0.000 1.170 311 Q HN 0.473 nan 8.270 nan 0.000 0.443 312 L N 1.335 122.567 121.223 0.015 0.000 2.485 312 L HA 0.072 4.412 4.340 0.000 0.000 0.275 312 L C -1.080 175.891 176.870 0.167 0.000 1.207 312 L CA -1.107 53.755 54.840 0.037 0.000 0.855 312 L CB -0.104 41.917 42.059 -0.065 0.000 1.114 312 L HN 0.085 nan 8.230 nan 0.000 0.485 313 P HA 0.145 nan 4.420 nan 0.000 0.226 313 P C -0.699 176.638 177.300 0.062 0.000 1.758 313 P CA 0.331 63.474 63.100 0.072 0.000 0.896 313 P CB -0.474 31.251 31.700 0.041 0.000 1.784 314 I N -3.138 117.501 120.570 0.115 0.000 3.095 314 I HA 0.546 4.716 4.170 0.000 0.000 0.310 314 I C -0.880 175.318 176.117 0.135 0.000 1.196 314 I CA -1.461 59.888 61.300 0.081 0.000 0.985 314 I CB 2.058 40.086 38.000 0.046 0.000 1.250 314 I HN -0.307 nan 8.210 nan 0.000 0.446 315 N N 2.245 120.989 118.700 0.073 0.000 2.408 315 N HA 0.636 5.376 4.740 0.000 0.000 0.280 315 N C -1.053 174.514 175.510 0.094 0.000 1.002 315 N CA -0.360 52.729 53.050 0.065 0.000 0.907 315 N CB 2.552 41.033 38.487 -0.011 0.000 1.161 315 N HN 0.436 nan 8.380 nan 0.000 0.488 316 V N 2.733 122.738 119.914 0.152 0.000 2.789 316 V HA 0.571 4.691 4.120 0.000 0.000 0.311 316 V C -0.074 176.027 176.094 0.012 0.000 1.073 316 V CA -0.738 61.606 62.300 0.073 0.000 0.921 316 V CB 2.281 34.134 31.823 0.050 0.000 1.009 316 V HN 0.481 nan 8.190 nan 0.000 0.426 317 I N 2.668 123.203 120.570 -0.058 0.000 2.466 317 I HA 0.668 4.838 4.170 0.000 0.000 0.289 317 I C 0.357 176.433 176.117 -0.068 0.000 1.026 317 I CA -0.392 60.828 61.300 -0.134 0.000 1.078 317 I CB 2.172 39.957 38.000 -0.359 0.000 1.249 317 I HN 0.768 nan 8.210 nan 0.000 0.429 318 G N 5.601 114.379 108.800 -0.036 0.000 2.478 318 G HA2 0.618 4.578 3.960 0.000 0.000 0.317 318 G HA3 0.618 4.578 3.960 0.000 0.000 0.317 318 G C -1.013 173.914 174.900 0.046 0.000 1.259 318 G CA -0.358 44.748 45.100 0.010 0.000 0.933 318 G HN 0.307 nan 8.290 nan 0.000 0.478 319 V N 3.350 123.312 119.914 0.080 0.000 2.459 319 V HA 0.417 4.537 4.120 0.000 0.000 0.295 319 V C -0.011 176.151 176.094 0.113 0.000 1.029 319 V CA -0.635 61.733 62.300 0.114 0.000 0.874 319 V CB 1.507 33.425 31.823 0.159 0.000 0.985 319 V HN 0.601 nan 8.190 nan 0.000 0.438 320 L N 4.510 125.803 121.223 0.117 0.000 2.283 320 L HA 0.635 4.975 4.340 0.000 0.000 0.281 320 L C 0.550 177.490 176.870 0.116 0.000 1.033 320 L CA -0.519 54.389 54.840 0.113 0.000 0.848 320 L CB 1.298 43.429 42.059 0.120 0.000 1.226 320 L HN 0.703 nan 8.230 nan 0.000 0.429 321 A N 2.961 125.838 122.820 0.095 0.000 2.807 321 A HA 0.547 4.867 4.320 0.000 0.000 0.307 321 A C 0.783 178.413 177.584 0.076 0.000 1.532 321 A CA -0.265 51.831 52.037 0.098 0.000 1.215 321 A CB -0.308 18.652 19.000 -0.067 0.000 1.127 321 A HN 0.747 nan 8.150 nan 0.000 0.543 322 G N -0.038 108.868 108.800 0.176 0.000 2.403 322 G HA2 0.462 4.422 3.960 0.000 0.000 0.259 322 G HA3 0.462 4.422 3.960 0.000 0.000 0.259 322 G C -0.414 174.604 174.900 0.197 0.000 1.244 322 G CA -0.015 45.170 45.100 0.142 0.000 0.849 322 G HN 0.993 nan 8.290 nan 0.000 0.532 323 C N 0.971 120.341 119.300 0.117 0.000 3.275 323 C HA 0.718 5.178 4.460 0.000 0.000 0.340 323 C C -1.369 173.665 174.990 0.073 0.000 1.366 323 C CA -0.734 58.357 59.018 0.122 0.000 1.227 323 C CB 1.508 29.294 27.740 0.075 0.000 1.512 323 C HN 0.899 nan 8.230 nan 0.000 0.461 324 E N 2.182 122.426 120.200 0.072 0.000 2.274 324 E HA 0.333 4.683 4.350 0.000 0.000 0.269 324 E C -1.595 175.050 176.600 0.075 0.000 0.891 324 E CA -0.296 56.153 56.400 0.082 0.000 0.784 324 E CB 1.203 30.964 29.700 0.102 0.000 1.225 324 E HN 0.574 nan 8.360 nan 0.000 0.412 325 N N 5.397 124.136 118.700 0.065 0.000 2.500 325 N HA 0.233 4.973 4.740 0.000 0.000 0.236 325 N C -1.134 174.442 175.510 0.110 0.000 1.022 325 N CA -0.049 53.047 53.050 0.077 0.000 0.935 325 N CB 0.408 38.920 38.487 0.043 0.000 1.147 325 N HN 0.457 nan 8.380 nan 0.000 0.512 326 M N 3.278 122.954 119.600 0.126 0.000 2.602 326 M HA 0.526 5.006 4.480 0.000 0.000 0.312 326 M C -2.386 173.979 176.300 0.107 0.000 1.181 326 M CA -2.079 53.296 55.300 0.125 0.000 0.910 326 M CB 1.814 34.481 32.600 0.111 0.000 1.723 326 M HN 0.294 nan 8.290 nan 0.000 0.459 327 P HA 0.694 nan 4.420 nan 0.000 0.282 327 P C -0.429 176.904 177.300 0.055 0.000 1.259 327 P CA 0.014 63.151 63.100 0.062 0.000 0.826 327 P CB 1.780 33.508 31.700 0.046 0.000 1.064 328 G N -0.511 108.317 108.800 0.046 0.000 2.320 328 G HA2 0.336 4.296 3.960 0.000 0.000 0.297 328 G HA3 0.336 4.296 3.960 0.000 0.000 0.297 328 G C 0.445 175.366 174.900 0.034 0.000 1.344 328 G CA -0.127 44.996 45.100 0.038 0.000 0.851 328 G HN 0.457 nan 8.290 nan 0.000 0.567 329 G N -0.979 107.837 108.800 0.028 0.000 2.598 329 G HA2 0.113 4.073 3.960 0.000 0.000 0.215 329 G HA3 0.113 4.073 3.960 0.000 0.000 0.215 329 G C 1.166 176.084 174.900 0.030 0.000 1.131 329 G CA 0.779 45.894 45.100 0.024 0.000 0.785 329 G HN 0.540 nan 8.290 nan 0.000 0.539 330 R N -0.316 120.208 120.500 0.041 0.000 2.543 330 R HA 0.416 4.756 4.340 0.000 0.000 0.323 330 R C 0.703 177.048 176.300 0.076 0.000 1.002 330 R CA -0.104 56.025 56.100 0.049 0.000 1.106 330 R CB 0.892 31.217 30.300 0.040 0.000 1.280 330 R HN 0.212 nan 8.270 nan 0.000 0.549 331 A N 1.336 124.209 122.820 0.088 0.000 2.388 331 A HA 0.226 4.546 4.320 0.000 0.000 0.257 331 A C -0.182 177.520 177.584 0.197 0.000 1.095 331 A CA -0.458 51.668 52.037 0.149 0.000 0.791 331 A CB -0.023 19.052 19.000 0.125 0.000 1.029 331 A HN 0.304 nan 8.150 nan 0.000 0.489 332 Y N 0.897 121.210 120.300 0.021 0.000 2.426 332 Y HA 0.558 5.108 4.550 0.000 0.000 0.344 332 Y C 0.118 176.024 175.900 0.011 0.000 1.256 332 Y CA -1.033 57.079 58.100 0.019 0.000 1.451 332 Y CB 0.258 38.735 38.460 0.029 0.000 1.342 332 Y HN 0.686 nan 8.280 nan 0.000 0.600 333 R N 1.235 121.671 120.500 -0.105 0.000 2.892 333 R HA 0.579 4.919 4.340 0.000 0.000 0.265 333 R C -3.027 173.129 176.300 -0.241 0.000 1.025 333 R CA -2.473 53.498 56.100 -0.214 0.000 0.982 333 R CB 0.244 30.489 30.300 -0.091 0.000 1.185 333 R HN 0.387 nan 8.270 nan 0.000 0.484 334 P HA 0.099 nan 4.420 nan 0.000 0.267 334 P C 0.417 177.655 177.300 -0.103 0.000 1.205 334 P CA 1.089 64.095 63.100 -0.157 0.000 0.765 334 P CB 0.781 32.408 31.700 -0.121 0.000 0.828 335 G N 2.363 111.119 108.800 -0.074 0.000 2.284 335 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 335 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 335 G C -0.017 174.856 174.900 -0.046 0.000 1.009 335 G CA -0.434 44.621 45.100 -0.075 0.000 0.625 335 G HN 0.483 nan 8.290 nan 0.000 0.501 336 D N 0.581 120.973 120.400 -0.014 0.000 2.449 336 D HA 0.426 5.066 4.640 0.000 0.000 0.236 336 D C 0.359 176.704 176.300 0.074 0.000 1.149 336 D CA 0.368 54.392 54.000 0.039 0.000 0.878 336 D CB 1.697 42.557 40.800 0.100 0.000 1.198 336 D HN 0.234 nan 8.370 nan 0.000 0.446 337 V N 3.587 123.548 119.914 0.078 0.000 2.357 337 V HA 0.197 4.317 4.120 0.000 0.000 0.284 337 V C -0.320 175.843 176.094 0.114 0.000 1.018 337 V CA -0.828 61.536 62.300 0.107 0.000 0.841 337 V CB 1.339 33.221 31.823 0.098 0.000 0.991 337 V HN 0.275 nan 8.190 nan 0.000 0.437 338 L N 4.026 125.337 121.223 0.148 0.000 2.322 338 L HA 0.552 4.892 4.340 0.000 0.000 0.279 338 L C 0.619 177.582 176.870 0.154 0.000 1.036 338 L CA 0.035 54.965 54.840 0.150 0.000 0.807 338 L CB 1.600 43.764 42.059 0.175 0.000 1.226 338 L HN 0.545 nan 8.230 nan 0.000 0.433 339 T N 1.622 116.268 114.554 0.153 0.000 2.762 339 T HA 0.326 4.676 4.350 0.000 0.000 0.303 339 T C 0.568 175.398 174.700 0.218 0.000 0.977 339 T CA -0.502 61.698 62.100 0.168 0.000 0.961 339 T CB 0.311 69.267 68.868 0.146 0.000 0.944 339 T HN 0.759 nan 8.240 nan 0.000 0.481 340 T N 1.608 116.278 114.554 0.194 0.000 2.802 340 T HA 0.183 4.533 4.350 0.000 0.000 0.305 340 T C 1.684 176.470 174.700 0.142 0.000 1.053 340 T CA -0.740 61.466 62.100 0.177 0.000 1.058 340 T CB 0.562 69.589 68.868 0.265 0.000 0.988 340 T HN 0.565 nan 8.240 nan 0.000 0.539 341 M N 1.630 121.282 119.600 0.086 0.000 2.195 341 M HA -0.153 4.327 4.480 0.000 0.000 0.260 341 M C 2.094 178.446 176.300 0.087 0.000 1.066 341 M CA 2.311 57.642 55.300 0.051 0.000 1.089 341 M CB -0.513 32.112 32.600 0.042 0.000 1.377 341 M HN 0.904 nan 8.290 nan 0.000 0.411 342 S N -1.073 114.713 115.700 0.144 0.000 2.603 342 S HA 0.171 4.641 4.470 0.000 0.000 0.229 342 S C 1.482 176.114 174.600 0.053 0.000 0.972 342 S CA 0.677 58.939 58.200 0.102 0.000 0.935 342 S CB -0.346 62.937 63.200 0.139 0.000 0.769 342 S HN 0.820 nan 8.310 nan 0.000 0.536 343 G N 0.275 109.122 108.800 0.079 0.000 2.241 343 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 343 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 343 G C -0.074 174.853 174.900 0.045 0.000 0.998 343 G CA 0.069 45.202 45.100 0.055 0.000 0.621 343 G HN 0.618 nan 8.290 nan 0.000 0.519 344 Q N 1.544 121.363 119.800 0.032 0.000 2.327 344 Q HA 0.498 4.838 4.340 0.000 0.000 0.254 344 Q C 0.548 176.600 176.000 0.087 0.000 0.952 344 Q CA 0.598 56.400 55.803 -0.002 0.000 0.884 344 Q CB 0.880 29.529 28.738 -0.148 0.000 1.224 344 Q HN 0.514 nan 8.270 nan 0.000 0.422 345 T N -1.709 112.890 114.554 0.074 0.000 2.875 345 T HA 0.609 4.959 4.350 0.000 0.000 0.284 345 T C -0.277 174.511 174.700 0.145 0.000 0.995 345 T CA -0.801 61.369 62.100 0.116 0.000 1.060 345 T CB 1.078 70.004 68.868 0.097 0.000 0.967 345 T HN 0.268 nan 8.240 nan 0.000 0.476 346 V N 2.477 122.508 119.914 0.195 0.000 2.588 346 V HA 0.445 4.565 4.120 0.000 0.000 0.304 346 V C -0.022 176.204 176.094 0.220 0.000 1.042 346 V CA -0.940 61.512 62.300 0.253 0.000 0.877 346 V CB 1.612 33.656 31.823 0.368 0.000 0.996 346 V HN 1.066 nan 8.190 nan 0.000 0.425 347 E N 3.882 124.209 120.200 0.212 0.000 2.130 347 E HA 0.435 4.785 4.350 0.000 0.000 0.284 347 E C -1.056 175.637 176.600 0.156 0.000 1.018 347 E CA -0.498 56.009 56.400 0.178 0.000 0.817 347 E CB 1.538 31.360 29.700 0.202 0.000 1.078 347 E HN 0.508 nan 8.360 nan 0.000 0.396 348 V N 7.208 127.196 119.914 0.123 0.000 2.427 348 V HA 0.039 4.159 4.120 0.000 0.000 0.268 348 V C 1.080 177.182 176.094 0.012 0.000 1.046 348 V CA 0.077 62.424 62.300 0.078 0.000 0.970 348 V CB 0.831 32.693 31.823 0.064 0.000 1.001 348 V HN 0.851 nan 8.190 nan 0.000 0.476 349 L N 3.104 124.330 121.223 0.006 0.000 2.470 349 L HA 0.339 4.679 4.340 0.000 0.000 0.219 349 L C 0.837 177.678 176.870 -0.049 0.000 1.071 349 L CA 0.459 55.293 54.840 -0.009 0.000 0.850 349 L CB 0.275 42.346 42.059 0.021 0.000 1.040 349 L HN 0.681 nan 8.230 nan 0.000 0.475 350 N N -0.327 118.334 118.700 -0.066 0.000 2.519 350 N HA 0.042 4.782 4.740 0.000 0.000 0.291 350 N C 0.581 176.023 175.510 -0.113 0.000 1.107 350 N CA 0.138 53.137 53.050 -0.085 0.000 0.904 350 N CB 1.761 40.218 38.487 -0.051 0.000 1.500 350 N HN -0.044 nan 8.380 nan 0.000 0.510 351 T N -0.708 113.727 114.554 -0.199 0.000 3.098 351 T HA -0.076 4.274 4.350 0.000 0.000 0.266 351 T C 0.933 175.633 174.700 -0.000 0.000 1.145 351 T CA 0.878 62.834 62.100 -0.240 0.000 1.092 351 T CB 0.079 68.660 68.868 -0.478 0.000 0.908 351 T HN 0.336 nan 8.240 nan 0.000 0.526 352 D N 1.571 121.955 120.400 -0.027 0.000 2.348 352 D HA 0.219 4.859 4.640 0.000 0.000 0.211 352 D C 1.131 177.424 176.300 -0.013 0.000 0.998 352 D CA 0.189 54.181 54.000 -0.012 0.000 0.873 352 D CB -0.225 40.559 40.800 -0.027 0.000 0.925 352 D HN 0.553 nan 8.370 nan 0.000 0.524 353 A N 1.240 124.046 122.820 -0.023 0.000 3.215 353 A HA 0.149 4.469 4.320 0.000 0.000 0.269 353 A C 1.354 178.909 177.584 -0.048 0.000 1.517 353 A CA -0.336 51.664 52.037 -0.062 0.000 1.221 353 A CB -0.245 18.689 19.000 -0.111 0.000 1.160 353 A HN 0.167 nan 8.150 nan 0.000 0.620 354 E N 0.479 120.681 120.200 0.004 0.000 2.276 354 E HA -0.026 4.324 4.350 0.000 0.000 0.193 354 E C 1.547 178.107 176.600 -0.067 0.000 0.983 354 E CA 1.188 57.602 56.400 0.024 0.000 0.861 354 E CB -0.856 28.891 29.700 0.078 0.000 0.817 354 E HN 0.389 nan 8.360 nan 0.000 0.485 355 G N 2.897 111.656 108.800 -0.069 0.000 2.440 355 G HA2 -0.359 3.601 3.960 0.000 0.000 0.218 355 G HA3 -0.359 3.601 3.960 0.000 0.000 0.218 355 G C 1.898 176.742 174.900 -0.094 0.000 1.154 355 G CA 1.497 46.550 45.100 -0.080 0.000 0.767 355 G HN 0.465 nan 8.290 nan 0.000 0.552 356 R N 0.209 120.640 120.500 -0.114 0.000 2.115 356 R HA 0.165 4.505 4.340 0.000 0.000 0.230 356 R C 2.278 178.553 176.300 -0.042 0.000 1.111 356 R CA 0.963 57.002 56.100 -0.103 0.000 0.976 356 R CB -0.627 29.479 30.300 -0.322 0.000 0.870 356 R HN 0.380 nan 8.270 nan 0.000 0.445 357 L N 1.096 122.265 121.223 -0.090 0.000 2.201 357 L HA -0.064 4.276 4.340 0.000 0.000 0.212 357 L C 2.383 179.189 176.870 -0.107 0.000 1.105 357 L CA 0.516 55.341 54.840 -0.026 0.000 0.775 357 L CB -0.169 41.882 42.059 -0.013 0.000 0.913 357 L HN 0.031 nan 8.230 nan 0.000 0.440 358 V N -0.052 119.738 119.914 -0.207 0.000 2.346 358 V HA -0.205 3.915 4.120 0.000 0.000 0.244 358 V C 2.317 178.210 176.094 -0.334 0.000 1.037 358 V CA 1.283 63.319 62.300 -0.440 0.000 1.029 358 V CB -0.139 31.286 31.823 -0.663 0.000 0.663 358 V HN 0.311 nan 8.190 nan 0.000 0.454 359 L N 0.546 121.652 121.223 -0.196 0.000 2.083 359 L HA -0.215 4.125 4.340 0.000 0.000 0.209 359 L C 2.830 179.627 176.870 -0.121 0.000 1.083 359 L CA 1.754 56.538 54.840 -0.094 0.000 0.752 359 L CB -0.954 41.100 42.059 -0.007 0.000 0.899 359 L HN 0.645 nan 8.230 nan 0.000 0.433 360 C N -1.335 117.806 119.300 -0.265 0.000 2.413 360 C HA -0.143 4.317 4.460 0.000 0.000 0.276 360 C C 2.242 176.977 174.990 -0.424 0.000 1.248 360 C CA 0.551 59.146 59.018 -0.705 0.000 1.742 360 C CB -0.909 25.872 27.740 -1.599 0.000 2.017 360 C HN 0.467 nan 8.230 nan 0.000 0.481 361 D N 1.145 121.431 120.400 -0.190 0.000 2.123 361 D HA -0.045 4.595 4.640 0.000 0.000 0.200 361 D C 2.457 178.823 176.300 0.110 0.000 0.976 361 D CA 1.373 55.374 54.000 0.002 0.000 0.831 361 D CB -0.306 40.542 40.800 0.080 0.000 0.974 361 D HN 0.451 nan 8.370 nan 0.000 0.469 362 V N 0.985 120.971 119.914 0.120 0.000 2.343 362 V HA -0.195 3.925 4.120 0.000 0.000 0.247 362 V C 2.589 178.827 176.094 0.239 0.000 1.051 362 V CA 1.043 63.462 62.300 0.198 0.000 1.036 362 V CB -0.472 31.443 31.823 0.154 0.000 0.654 362 V HN 0.205 nan 8.190 nan 0.000 0.451 363 L N -0.238 121.083 121.223 0.163 0.000 2.131 363 L HA -0.171 4.169 4.340 0.000 0.000 0.210 363 L C 2.544 179.578 176.870 0.273 0.000 1.092 363 L CA 1.768 56.746 54.840 0.229 0.000 0.759 363 L CB -0.803 41.345 42.059 0.150 0.000 0.903 363 L HN 0.360 nan 8.230 nan 0.000 0.435 364 T N -1.799 112.876 114.554 0.202 0.000 2.896 364 T HA -0.182 4.168 4.350 0.000 0.000 0.263 364 T C 1.657 176.459 174.700 0.169 0.000 1.050 364 T CA 0.816 63.025 62.100 0.182 0.000 1.140 364 T CB -0.252 68.711 68.868 0.159 0.000 0.877 364 T HN 0.298 nan 8.240 nan 0.000 0.457 365 Y N 2.767 123.106 120.300 0.065 0.000 2.165 365 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 365 Y C 2.214 178.090 175.900 -0.039 0.000 1.155 365 Y CA 1.165 59.272 58.100 0.011 0.000 1.164 365 Y CB -0.487 38.001 38.460 0.047 0.000 0.978 365 Y HN 0.107 nan 8.280 nan 0.000 0.513 366 V N -1.619 118.378 119.914 0.138 0.000 3.383 366 V HA -0.125 3.995 4.120 0.000 0.000 0.272 366 V C 1.490 177.558 176.094 -0.043 0.000 1.181 366 V CA 1.590 63.936 62.300 0.076 0.000 1.171 366 V CB -0.857 31.168 31.823 0.337 0.000 0.800 366 V HN 0.461 nan 8.190 nan 0.000 0.515 367 E N 1.893 122.088 120.200 -0.009 0.000 2.204 367 E HA -0.210 4.140 4.350 0.000 0.000 0.194 367 E C 2.334 178.850 176.600 -0.140 0.000 0.989 367 E CA 1.344 57.775 56.400 0.051 0.000 0.824 367 E CB -0.272 29.475 29.700 0.078 0.000 0.756 367 E HN 0.832 nan 8.360 nan 0.000 0.477 368 R N 0.726 120.978 120.500 -0.414 0.000 2.159 368 R HA -0.138 4.202 4.340 0.000 0.000 0.237 368 R C 1.293 177.334 176.300 -0.432 0.000 1.131 368 R CA 1.318 57.118 56.100 -0.500 0.000 0.982 368 R CB -0.513 29.328 30.300 -0.764 0.000 0.868 368 R HN 0.123 nan 8.270 nan 0.000 0.453 369 F N 1.716 121.608 119.950 -0.097 0.000 2.811 369 F HA 0.185 4.712 4.527 0.000 0.000 0.301 369 F C 0.069 175.851 175.800 -0.031 0.000 1.151 369 F CA -0.190 57.774 58.000 -0.060 0.000 1.412 369 F CB -0.403 38.564 39.000 -0.054 0.000 1.113 369 F HN 0.045 nan 8.300 nan 0.000 0.579 370 E N 0.540 120.793 120.200 0.088 0.000 2.197 370 E HA -0.204 4.146 4.350 0.000 0.000 0.184 370 E C -2.276 174.382 176.600 0.097 0.000 1.439 370 E CA -0.218 56.232 56.400 0.085 0.000 0.688 370 E CB -1.423 28.312 29.700 0.058 0.000 1.090 370 E HN 0.244 nan 8.360 nan 0.000 0.341 371 P HA -0.048 nan 4.420 nan 0.000 0.272 371 P C 0.628 177.959 177.300 0.052 0.000 1.240 371 P CA 0.055 63.181 63.100 0.043 0.000 0.791 371 P CB 0.930 32.592 31.700 -0.064 0.000 0.978 372 E N 0.617 120.846 120.200 0.048 0.000 2.051 372 E HA 0.036 4.386 4.350 0.000 0.000 0.189 372 E C 0.180 176.823 176.600 0.072 0.000 0.979 372 E CA 0.802 57.239 56.400 0.061 0.000 0.803 372 E CB 0.202 29.940 29.700 0.062 0.000 0.761 372 E HN 0.593 nan 8.360 nan 0.000 0.451 373 A N -0.108 122.751 122.820 0.065 0.000 2.612 373 A HA 0.554 4.874 4.320 0.000 0.000 0.293 373 A C -1.449 176.139 177.584 0.007 0.000 1.075 373 A CA -0.606 51.480 52.037 0.081 0.000 0.680 373 A CB 1.903 20.988 19.000 0.140 0.000 1.279 373 A HN -0.048 nan 8.150 nan 0.000 0.411 374 V N 1.541 121.468 119.914 0.021 0.000 2.588 374 V HA 0.557 4.677 4.120 0.000 0.000 0.304 374 V C -0.777 175.392 176.094 0.125 0.000 1.042 374 V CA -0.185 62.119 62.300 0.006 0.000 0.877 374 V CB 1.543 33.246 31.823 -0.200 0.000 0.996 374 V HN 0.687 nan 8.190 nan 0.000 0.425 375 I N 4.110 124.708 120.570 0.047 0.000 2.439 375 I HA 0.380 4.550 4.170 0.000 0.000 0.283 375 I C -0.653 175.495 176.117 0.051 0.000 1.023 375 I CA -0.517 60.753 61.300 -0.050 0.000 1.100 375 I CB 1.870 39.764 38.000 -0.176 0.000 1.238 375 I HN 0.812 nan 8.210 nan 0.000 0.445 376 D N 6.196 126.682 120.400 0.143 0.000 2.225 376 D HA 0.522 5.162 4.640 0.000 0.000 0.249 376 D C -0.815 175.559 176.300 0.124 0.000 1.052 376 D CA -0.460 53.666 54.000 0.209 0.000 0.909 376 D CB 1.921 42.945 40.800 0.374 0.000 1.186 376 D HN 0.134 nan 8.370 nan 0.000 0.431 377 V N 0.688 120.664 119.914 0.103 0.000 2.483 377 V HA 0.808 4.928 4.120 0.000 0.000 0.297 377 V C -0.327 175.818 176.094 0.085 0.000 1.027 377 V CA -0.624 61.706 62.300 0.049 0.000 0.855 377 V CB 0.667 32.505 31.823 0.026 0.000 0.995 377 V HN 1.000 nan 8.190 nan 0.000 0.424 378 A N 2.705 125.576 122.820 0.084 0.000 2.566 378 A HA 0.766 5.086 4.320 0.000 0.000 0.297 378 A C -0.160 177.488 177.584 0.106 0.000 1.059 378 A CA -0.438 51.667 52.037 0.113 0.000 0.691 378 A CB 1.791 20.890 19.000 0.166 0.000 1.282 378 A HN 0.908 nan 8.150 nan 0.000 0.401 379 T N 1.199 115.828 114.554 0.124 0.000 3.176 379 T HA 0.391 4.741 4.350 0.000 0.000 0.301 379 T C 0.596 175.372 174.700 0.127 0.000 1.115 379 T CA -0.144 62.050 62.100 0.158 0.000 1.027 379 T CB 0.043 69.078 68.868 0.279 0.000 1.063 379 T HN 0.507 nan 8.240 nan 0.000 0.669 380 L N 3.062 124.353 121.223 0.114 0.000 2.200 380 L HA 0.329 4.669 4.340 0.000 0.000 0.200 380 L C 1.186 178.096 176.870 0.067 0.000 1.072 380 L CA 1.182 56.084 54.840 0.103 0.000 0.787 380 L CB 0.143 42.306 42.059 0.173 0.000 0.957 380 L HN 0.896 nan 8.230 nan 0.000 0.459 381 T N -4.813 109.776 114.554 0.057 0.000 2.916 381 T HA 0.495 4.845 4.350 0.000 0.000 0.298 381 T C 0.876 175.578 174.700 0.004 0.000 1.031 381 T CA -0.304 61.814 62.100 0.030 0.000 0.993 381 T CB 1.393 70.279 68.868 0.029 0.000 1.045 381 T HN 0.107 nan 8.240 nan 0.000 0.454 382 G N 1.053 109.855 108.800 0.004 0.000 2.448 382 G HA2 0.050 4.010 3.960 0.000 0.000 0.219 382 G HA3 0.050 4.010 3.960 0.000 0.000 0.219 382 G C 1.604 176.479 174.900 -0.043 0.000 1.127 382 G CA 0.706 45.796 45.100 -0.018 0.000 0.766 382 G HN 1.183 nan 8.290 nan 0.000 0.552 383 A N -0.149 122.656 122.820 -0.024 0.000 1.978 383 A HA -0.132 4.188 4.320 0.000 0.000 0.220 383 A C 2.527 180.082 177.584 -0.049 0.000 1.170 383 A CA 1.724 53.745 52.037 -0.027 0.000 0.636 383 A CB -1.077 17.921 19.000 -0.003 0.000 0.810 383 A HN 0.476 nan 8.150 nan 0.000 0.448 384 C N -0.962 118.307 119.300 -0.052 0.000 2.435 384 C HA 0.001 4.461 4.460 0.000 0.000 0.279 384 C C 2.688 177.594 174.990 -0.140 0.000 1.321 384 C CA 1.178 60.151 59.018 -0.075 0.000 1.752 384 C CB -1.315 26.389 27.740 -0.061 0.000 1.959 384 C HN 0.436 nan 8.230 nan 0.000 0.500 385 V N 0.821 120.631 119.914 -0.173 0.000 2.427 385 V HA -0.169 3.951 4.120 0.000 0.000 0.248 385 V C 2.194 178.129 176.094 -0.264 0.000 1.051 385 V CA 2.152 64.276 62.300 -0.292 0.000 1.048 385 V CB -0.584 31.054 31.823 -0.307 0.000 0.666 385 V HN 0.538 nan 8.190 nan 0.000 0.456 386 I N 0.330 120.800 120.570 -0.166 0.000 2.353 386 I HA -0.147 4.023 4.170 0.000 0.000 0.248 386 I C 2.558 178.601 176.117 -0.124 0.000 1.119 386 I CA 1.285 62.505 61.300 -0.134 0.000 1.417 386 I CB -0.373 37.579 38.000 -0.080 0.000 1.078 386 I HN 0.265 nan 8.210 nan 0.000 0.421 387 A N 0.175 122.929 122.820 -0.109 0.000 1.898 387 A HA 0.031 4.351 4.320 0.000 0.000 0.214 387 A C 2.003 179.511 177.584 -0.126 0.000 1.183 387 A CA 1.216 53.198 52.037 -0.091 0.000 0.622 387 A CB -0.292 18.674 19.000 -0.056 0.000 0.824 387 A HN 0.406 nan 8.150 nan 0.000 0.444 388 L N -1.803 119.326 121.223 -0.157 0.000 2.966 388 L HA 0.370 4.710 4.340 0.000 0.000 0.262 388 L C 1.256 177.979 176.870 -0.245 0.000 1.165 388 L CA 0.145 54.877 54.840 -0.181 0.000 0.978 388 L CB 0.193 42.173 42.059 -0.132 0.000 1.337 388 L HN 0.628 nan 8.230 nan 0.000 0.563 389 G N 0.445 109.048 108.800 -0.328 0.000 2.569 389 G HA2 -0.320 3.640 3.960 0.000 0.000 0.259 389 G HA3 -0.320 3.640 3.960 0.000 0.000 0.259 389 G C 0.287 174.783 174.900 -0.673 0.000 1.263 389 G CA 0.197 44.980 45.100 -0.528 0.000 0.928 389 G HN 0.290 nan 8.290 nan 0.000 0.572 390 H N 0.438 119.138 119.070 -0.616 0.000 2.622 390 H HA 0.141 4.697 4.556 0.000 0.000 0.269 390 H C 2.083 177.151 175.328 -0.434 0.000 0.977 390 H CA 1.204 56.931 56.048 -0.537 0.000 1.179 390 H CB 0.223 29.679 29.762 -0.509 0.000 1.458 390 H HN 0.617 nan 8.280 nan 0.000 0.531 391 H N -0.318 118.728 119.070 -0.040 0.000 2.520 391 H HA 0.247 4.803 4.556 0.000 0.000 0.279 391 H C 0.679 175.971 175.328 -0.061 0.000 0.990 391 H CA 0.345 56.364 56.048 -0.050 0.000 1.288 391 H CB 1.455 31.183 29.762 -0.057 0.000 1.446 391 H HN 0.152 nan 8.280 nan 0.000 0.538 392 I N 1.537 122.106 120.570 -0.002 0.000 2.498 392 I HA 0.137 4.307 4.170 0.000 0.000 0.290 392 I C -0.139 175.957 176.117 -0.034 0.000 1.032 392 I CA -0.555 60.743 61.300 -0.004 0.000 1.073 392 I CB 2.446 40.444 38.000 -0.004 0.000 1.251 392 I HN -0.154 nan 8.210 nan 0.000 0.426 393 T N 4.045 118.586 114.554 -0.021 0.000 2.907 393 T HA 0.262 4.612 4.350 0.000 0.000 0.298 393 T C 0.490 175.168 174.700 -0.036 0.000 1.017 393 T CA -0.303 61.765 62.100 -0.053 0.000 1.118 393 T CB 0.996 69.824 68.868 -0.066 0.000 0.948 393 T HN 0.775 nan 8.240 nan 0.000 0.531 394 G N 2.083 110.837 108.800 -0.077 0.000 2.355 394 G HA2 0.496 4.456 3.960 0.000 0.000 0.276 394 G HA3 0.496 4.456 3.960 0.000 0.000 0.276 394 G C -0.909 173.901 174.900 -0.150 0.000 1.198 394 G CA -0.350 44.711 45.100 -0.065 0.000 0.876 394 G HN 0.558 nan 8.290 nan 0.000 0.478 395 L N 2.735 123.887 121.223 -0.119 0.000 2.365 395 L HA 0.884 5.224 4.340 0.000 0.000 0.273 395 L C -0.457 176.309 176.870 -0.174 0.000 1.000 395 L CA -1.046 53.674 54.840 -0.200 0.000 0.819 395 L CB 1.877 43.821 42.059 -0.191 0.000 1.284 395 L HN 0.550 nan 8.230 nan 0.000 0.418 396 M N 3.841 123.318 119.600 -0.205 0.000 2.593 396 M HA 0.927 5.407 4.480 0.000 0.000 0.290 396 M C -0.865 175.237 176.300 -0.330 0.000 1.244 396 M CA -0.320 54.891 55.300 -0.149 0.000 0.857 396 M CB 2.475 35.095 32.600 0.032 0.000 1.738 396 M HN 0.853 nan 8.290 nan 0.000 0.461 397 A N 1.019 123.696 122.820 -0.238 0.000 2.564 397 A HA 0.666 4.986 4.320 0.000 0.000 0.291 397 A C -1.232 176.396 177.584 0.073 0.000 1.102 397 A CA -0.720 51.150 52.037 -0.278 0.000 0.660 397 A CB 0.996 19.849 19.000 -0.244 0.000 1.283 397 A HN 0.906 nan 8.150 nan 0.000 0.430 398 N N -0.065 118.794 118.700 0.264 0.000 2.235 398 N HA 0.235 4.975 4.740 0.000 0.000 0.231 398 N C -0.489 175.178 175.510 0.261 0.000 1.177 398 N CA 0.218 53.453 53.050 0.307 0.000 0.874 398 N CB 0.236 38.970 38.487 0.413 0.000 1.097 398 N HN 0.678 nan 8.380 nan 0.000 0.518 399 H N -0.217 118.884 119.070 0.051 0.000 3.277 399 H HA 0.396 4.952 4.556 0.000 0.000 0.329 399 H C 0.080 175.363 175.328 -0.074 0.000 1.034 399 H CA -0.596 55.463 56.048 0.018 0.000 1.530 399 H CB 0.666 30.465 29.762 0.062 0.000 1.837 399 H HN -0.156 nan 8.280 nan 0.000 0.493 400 N N 4.700 123.184 118.700 -0.361 0.000 2.094 400 N HA -0.113 4.627 4.740 0.000 0.000 0.191 400 N C -1.159 173.993 175.510 -0.596 0.000 1.023 400 N CA 1.441 54.203 53.050 -0.481 0.000 0.857 400 N CB -0.898 37.379 38.487 -0.349 0.000 1.013 400 N HN 0.543 nan 8.380 nan 0.000 0.426 401 P HA -0.089 nan 4.420 nan 0.000 0.216 401 P C 1.780 179.052 177.300 -0.047 0.000 1.150 401 P CA 0.600 63.582 63.100 -0.196 0.000 0.837 401 P CB 0.024 31.621 31.700 -0.172 0.000 0.786 402 L N -0.335 120.902 121.223 0.024 0.000 2.056 402 L HA -0.028 4.312 4.340 0.000 0.000 0.207 402 L C 2.210 179.049 176.870 -0.052 0.000 1.078 402 L CA 1.911 56.819 54.840 0.113 0.000 0.749 402 L CB -1.564 40.605 42.059 0.183 0.000 0.901 402 L HN -0.130 nan 8.230 nan 0.000 0.433 403 A N -1.090 121.619 122.820 -0.184 0.000 1.883 403 A HA -0.258 4.062 4.320 0.000 0.000 0.217 403 A C 2.186 179.650 177.584 -0.201 0.000 1.186 403 A CA 1.867 53.749 52.037 -0.259 0.000 0.624 403 A CB -1.007 17.782 19.000 -0.352 0.000 0.822 403 A HN 0.672 nan 8.150 nan 0.000 0.444 404 H N -0.231 118.791 119.070 -0.080 0.000 2.353 404 H HA -0.103 4.453 4.556 0.000 0.000 0.300 404 H C 2.050 177.370 175.328 -0.012 0.000 1.090 404 H CA 1.666 57.675 56.048 -0.066 0.000 1.327 404 H CB -0.511 29.214 29.762 -0.062 0.000 1.383 404 H HN 0.687 nan 8.280 nan 0.000 0.508 405 E N 0.422 120.718 120.200 0.160 0.000 2.058 405 E HA -0.133 4.217 4.350 0.000 0.000 0.194 405 E C 2.453 179.183 176.600 0.217 0.000 0.997 405 E CA 0.794 57.326 56.400 0.219 0.000 0.801 405 E CB -0.085 29.832 29.700 0.362 0.000 0.746 405 E HN 0.312 nan 8.360 nan 0.000 0.450 406 L N 0.675 121.940 121.223 0.069 0.000 2.093 406 L HA -0.178 4.162 4.340 0.000 0.000 0.208 406 L C 2.373 179.229 176.870 -0.022 0.000 1.085 406 L CA 0.441 55.246 54.840 -0.057 0.000 0.755 406 L CB -0.280 41.626 42.059 -0.254 0.000 0.904 406 L HN 0.208 nan 8.230 nan 0.000 0.435 407 I N 0.254 120.807 120.570 -0.029 0.000 2.179 407 I HA -0.244 3.926 4.170 0.000 0.000 0.242 407 I C 2.876 178.997 176.117 0.006 0.000 1.088 407 I CA 1.588 62.870 61.300 -0.029 0.000 1.357 407 I CB -1.493 36.473 38.000 -0.057 0.000 1.051 407 I HN 0.176 nan 8.210 nan 0.000 0.409 408 A N 1.079 123.919 122.820 0.033 0.000 1.883 408 A HA -0.190 4.130 4.320 0.000 0.000 0.217 408 A C 2.573 180.180 177.584 0.038 0.000 1.186 408 A CA 2.383 54.438 52.037 0.030 0.000 0.624 408 A CB -0.886 18.144 19.000 0.050 0.000 0.822 408 A HN 0.432 nan 8.150 nan 0.000 0.444 409 A N 0.024 122.900 122.820 0.093 0.000 1.933 409 A HA -0.084 4.236 4.320 0.000 0.000 0.218 409 A C 2.525 180.142 177.584 0.056 0.000 1.175 409 A CA 2.343 54.449 52.037 0.115 0.000 0.628 409 A CB -1.000 18.131 19.000 0.219 0.000 0.814 409 A HN 1.084 nan 8.150 nan 0.000 0.444 410 S N -0.009 115.710 115.700 0.031 0.000 2.382 410 S HA -0.226 4.244 4.470 0.000 0.000 0.228 410 S C 1.671 176.265 174.600 -0.010 0.000 1.027 410 S CA 1.672 59.878 58.200 0.010 0.000 0.991 410 S CB -0.434 62.768 63.200 0.003 0.000 0.823 410 S HN 0.669 nan 8.310 nan 0.000 0.469 411 E N 0.892 121.077 120.200 -0.025 0.000 2.076 411 E HA -0.083 4.267 4.350 0.000 0.000 0.190 411 E C 2.521 179.025 176.600 -0.160 0.000 0.979 411 E CA 1.197 57.557 56.400 -0.066 0.000 0.807 411 E CB -0.205 29.461 29.700 -0.056 0.000 0.761 411 E HN 0.666 nan 8.360 nan 0.000 0.454 412 Q N 0.318 120.003 119.800 -0.192 0.000 2.124 412 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 412 Q C 2.207 177.922 176.000 -0.475 0.000 0.977 412 Q CA 1.745 57.284 55.803 -0.439 0.000 0.850 412 Q CB 0.004 28.578 28.738 -0.274 0.000 0.901 412 Q HN 0.211 nan 8.270 nan 0.000 0.429 413 S N -1.221 114.401 115.700 -0.130 0.000 2.562 413 S HA 0.158 4.628 4.470 0.000 0.000 0.221 413 S C 1.393 175.992 174.600 -0.002 0.000 0.975 413 S CA 0.260 58.470 58.200 0.017 0.000 0.918 413 S CB 0.326 63.583 63.200 0.095 0.000 0.772 413 S HN 0.495 nan 8.310 nan 0.000 0.531 414 G N 1.299 110.066 108.800 -0.056 0.000 2.198 414 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 414 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 414 G C -0.246 174.651 174.900 -0.005 0.000 1.042 414 G CA 0.262 45.344 45.100 -0.031 0.000 0.791 414 G HN 0.623 nan 8.290 nan 0.000 0.502 415 D N -0.021 120.379 120.400 -0.001 0.000 2.613 415 D HA 0.210 4.850 4.640 0.000 0.000 0.312 415 D C 1.001 177.304 176.300 0.006 0.000 1.202 415 D CA -0.585 53.418 54.000 0.005 0.000 0.825 415 D CB 0.091 40.898 40.800 0.012 0.000 1.113 415 D HN 0.431 nan 8.370 nan 0.000 0.502 416 R N 0.561 121.069 120.500 0.013 0.000 2.640 416 R HA 0.511 4.851 4.340 0.000 0.000 0.270 416 R C 0.092 176.416 176.300 0.041 0.000 1.024 416 R CA 0.039 56.158 56.100 0.033 0.000 1.085 416 R CB 0.853 31.183 30.300 0.050 0.000 0.963 416 R HN 0.278 nan 8.270 nan 0.000 0.426 417 A N 2.901 125.760 122.820 0.065 0.000 2.479 417 A HA 0.677 4.997 4.320 0.000 0.000 0.296 417 A C -1.763 175.936 177.584 0.191 0.000 1.121 417 A CA -0.681 51.395 52.037 0.066 0.000 0.743 417 A CB 2.146 21.135 19.000 -0.018 0.000 1.323 417 A HN 0.788 nan 8.150 nan 0.000 0.415 418 W N 1.829 123.081 121.300 -0.080 0.000 3.439 418 W HA 0.440 5.100 4.660 0.000 0.000 0.323 418 W C -0.968 175.503 176.519 -0.079 0.000 1.174 418 W CA -0.435 56.870 57.345 -0.066 0.000 1.224 418 W CB 1.457 30.883 29.460 -0.057 0.000 1.348 418 W HN 0.910 nan 8.180 nan 0.000 0.498 419 R N 4.647 124.838 120.500 -0.515 0.000 2.389 419 R HA 0.478 4.818 4.340 0.000 0.000 0.295 419 R C -0.637 175.561 176.300 -0.171 0.000 1.075 419 R CA 0.102 56.004 56.100 -0.329 0.000 1.005 419 R CB 0.605 30.682 30.300 -0.373 0.000 0.987 419 R HN 0.532 nan 8.270 nan 0.000 0.452 420 L N 6.080 127.267 121.223 -0.061 0.000 2.330 420 L HA 0.614 4.954 4.340 0.000 0.000 0.271 420 L C -1.988 174.843 176.870 -0.065 0.000 1.013 420 L CA -2.276 52.557 54.840 -0.012 0.000 0.816 420 L CB 2.169 44.228 42.059 -0.000 0.000 1.287 420 L HN 0.613 nan 8.230 nan 0.000 0.435 421 P HA 0.400 nan 4.420 nan 0.000 0.285 421 P C -0.960 176.265 177.300 -0.125 0.000 1.269 421 P CA -0.527 62.533 63.100 -0.066 0.000 0.844 421 P CB 1.952 33.650 31.700 -0.003 0.000 1.094 422 L N 0.049 121.257 121.223 -0.025 0.000 2.693 422 L HA 0.875 5.215 4.340 0.000 0.000 0.253 422 L C 0.813 177.774 176.870 0.153 0.000 1.155 422 L CA -0.661 54.190 54.840 0.018 0.000 1.026 422 L CB 0.891 43.010 42.059 0.099 0.000 1.817 422 L HN 0.696 nan 8.230 nan 0.000 0.556 423 G N -0.705 108.231 108.800 0.227 0.000 2.318 423 G HA2 -0.005 3.955 3.960 0.000 0.000 0.302 423 G HA3 -0.005 3.955 3.960 0.000 0.000 0.302 423 G C -0.723 174.309 174.900 0.221 0.000 1.633 423 G CA -0.613 44.645 45.100 0.264 0.000 0.965 423 G HN 0.480 nan 8.290 nan 0.000 0.698 424 D N 0.352 120.820 120.400 0.114 0.000 2.158 424 D HA -0.093 4.547 4.640 0.000 0.000 0.197 424 D C 2.165 178.485 176.300 0.033 0.000 0.995 424 D CA 1.765 55.801 54.000 0.061 0.000 0.846 424 D CB 0.193 41.009 40.800 0.027 0.000 0.941 424 D HN 0.725 nan 8.370 nan 0.000 0.456 425 E N -0.756 119.428 120.200 -0.027 0.000 2.153 425 E HA -0.168 4.182 4.350 0.000 0.000 0.194 425 E C 1.886 178.387 176.600 -0.166 0.000 0.988 425 E CA 0.722 57.033 56.400 -0.148 0.000 0.811 425 E CB -0.126 29.405 29.700 -0.280 0.000 0.746 425 E HN 0.444 nan 8.360 nan 0.000 0.466 426 Y N 0.935 121.257 120.300 0.038 0.000 2.243 426 Y HA -0.120 4.430 4.550 0.000 0.000 0.293 426 Y C 2.524 178.456 175.900 0.054 0.000 1.124 426 Y CA 0.686 58.815 58.100 0.049 0.000 1.159 426 Y CB -0.137 38.360 38.460 0.061 0.000 1.008 426 Y HN -0.058 nan 8.280 nan 0.000 0.527 427 Q N 0.774 120.694 119.800 0.200 0.000 2.077 427 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 427 Q C 1.889 177.941 176.000 0.086 0.000 0.989 427 Q CA 1.837 57.716 55.803 0.126 0.000 0.853 427 Q CB -0.492 28.293 28.738 0.078 0.000 0.907 427 Q HN 0.633 nan 8.270 nan 0.000 0.418 428 E N 0.482 120.713 120.200 0.052 0.000 2.333 428 E HA -0.181 4.169 4.350 0.000 0.000 0.198 428 E C 1.841 178.463 176.600 0.037 0.000 1.007 428 E CA 0.497 56.913 56.400 0.026 0.000 0.845 428 E CB -0.013 29.686 29.700 -0.002 0.000 0.766 428 E HN 0.425 nan 8.360 nan 0.000 0.507 429 Q N -0.149 119.687 119.800 0.060 0.000 2.436 429 Q HA -0.026 4.314 4.340 0.000 0.000 0.209 429 Q C 1.502 177.553 176.000 0.084 0.000 0.965 429 Q CA 0.517 56.360 55.803 0.067 0.000 0.910 429 Q CB 0.206 28.999 28.738 0.091 0.000 0.980 429 Q HN 0.336 nan 8.270 nan 0.000 0.491 430 L N 0.510 121.793 121.223 0.100 0.000 2.592 430 L HA 0.115 4.455 4.340 0.000 0.000 0.227 430 L C 0.141 177.068 176.870 0.095 0.000 1.127 430 L CA -0.137 54.778 54.840 0.125 0.000 0.884 430 L CB 0.078 42.244 42.059 0.177 0.000 1.065 430 L HN 0.129 nan 8.230 nan 0.000 0.457 431 E N 0.788 121.022 120.200 0.057 0.000 2.442 431 E HA 0.089 4.439 4.350 0.000 0.000 0.262 431 E C 0.092 176.710 176.600 0.031 0.000 1.004 431 E CA 0.146 56.563 56.400 0.029 0.000 0.928 431 E CB 0.900 30.602 29.700 0.002 0.000 0.937 431 E HN 0.035 nan 8.360 nan 0.000 0.446 432 S N 1.561 117.268 115.700 0.013 0.000 2.570 432 S HA 0.264 4.734 4.470 0.000 0.000 0.286 432 S C 0.036 174.557 174.600 -0.131 0.000 1.099 432 S CA -0.847 57.357 58.200 0.006 0.000 0.913 432 S CB 1.062 64.320 63.200 0.096 0.000 1.085 432 S HN 0.428 nan 8.310 nan 0.000 0.480 433 N N 1.666 120.150 118.700 -0.360 0.000 2.336 433 N HA 0.230 4.970 4.740 0.000 0.000 0.189 433 N C -0.131 174.849 175.510 -0.885 0.000 1.113 433 N CA 0.482 53.124 53.050 -0.680 0.000 0.858 433 N CB -0.126 37.767 38.487 -0.990 0.000 0.970 433 N HN 0.607 nan 8.380 nan 0.000 0.471 434 F N -0.721 119.244 119.950 0.025 0.000 2.789 434 F HA 0.519 5.046 4.527 0.000 0.000 0.320 434 F C 0.828 176.647 175.800 0.032 0.000 1.079 434 F CA -0.495 57.520 58.000 0.026 0.000 1.205 434 F CB 0.345 39.361 39.000 0.028 0.000 1.046 434 F HN -0.158 nan 8.300 nan 0.000 0.586 435 A N -0.393 122.520 122.820 0.156 0.000 2.564 435 A HA 0.491 4.811 4.320 0.000 0.000 0.288 435 A C 0.112 177.735 177.584 0.066 0.000 1.164 435 A CA -0.466 51.643 52.037 0.121 0.000 0.712 435 A CB 0.381 19.475 19.000 0.158 0.000 1.303 435 A HN -0.063 nan 8.150 nan 0.000 0.418 436 D N 0.078 120.507 120.400 0.049 0.000 2.182 436 D HA -0.033 4.607 4.640 0.000 0.000 0.201 436 D C 0.765 177.075 176.300 0.018 0.000 0.986 436 D CA 2.381 56.385 54.000 0.008 0.000 0.847 436 D CB -0.167 40.617 40.800 -0.025 0.000 0.942 436 D HN 0.650 nan 8.370 nan 0.000 0.467 437 M N -2.459 117.186 119.600 0.074 0.000 2.643 437 M HA 0.603 5.083 4.480 0.000 0.000 0.276 437 M C -1.970 174.449 176.300 0.199 0.000 1.200 437 M CA -1.012 54.358 55.300 0.116 0.000 0.863 437 M CB 2.303 34.961 32.600 0.098 0.000 1.711 437 M HN -0.233 nan 8.290 nan 0.000 0.492 438 A N 1.458 124.403 122.820 0.208 0.000 2.282 438 A HA 0.591 4.911 4.320 0.000 0.000 0.319 438 A C 0.396 178.143 177.584 0.272 0.000 1.121 438 A CA -0.402 51.760 52.037 0.208 0.000 0.836 438 A CB 0.468 19.556 19.000 0.147 0.000 1.146 438 A HN 0.999 nan 8.150 nan 0.000 0.494 439 N N 0.275 119.071 118.700 0.161 0.000 2.398 439 N HA 0.057 4.797 4.740 0.000 0.000 0.188 439 N C 0.006 175.412 175.510 -0.173 0.000 1.122 439 N CA 0.671 53.676 53.050 -0.075 0.000 0.866 439 N CB -0.341 38.056 38.487 -0.151 0.000 0.970 439 N HN 0.727 nan 8.380 nan 0.000 0.462 440 I N -6.246 114.314 120.570 -0.018 0.000 2.994 440 I HA 0.669 4.839 4.170 0.000 0.000 0.306 440 I C 0.274 176.420 176.117 0.048 0.000 1.195 440 I CA -1.385 59.907 61.300 -0.013 0.000 1.001 440 I CB 2.118 40.107 38.000 -0.019 0.000 1.244 440 I HN -0.234 nan 8.210 nan 0.000 0.437 441 G N 1.656 110.490 108.800 0.057 0.000 3.519 441 G HA2 0.618 4.578 3.960 0.000 0.000 0.269 441 G HA3 0.618 4.578 3.960 0.000 0.000 0.269 441 G C 0.462 175.400 174.900 0.065 0.000 1.028 441 G CA -0.122 45.025 45.100 0.079 0.000 0.809 441 G HN 1.511 nan 8.290 nan 0.000 0.521 442 G N -0.036 108.792 108.800 0.046 0.000 2.655 442 G HA2 -0.193 3.767 3.960 0.000 0.000 0.680 442 G HA3 -0.193 3.767 3.960 0.000 0.000 0.680 442 G C 0.531 175.455 174.900 0.040 0.000 1.302 442 G CA -0.180 44.943 45.100 0.039 0.000 0.872 442 G HN 0.299 nan 8.290 nan 0.000 0.540 443 R N 0.417 120.936 120.500 0.033 0.000 2.075 443 R HA 0.039 4.379 4.340 0.000 0.000 0.232 443 R C -1.328 174.999 176.300 0.045 0.000 1.126 443 R CA 1.363 57.482 56.100 0.031 0.000 0.963 443 R CB -0.985 29.328 30.300 0.022 0.000 0.858 443 R HN 0.442 nan 8.270 nan 0.000 0.435 444 P HA 0.066 nan 4.420 nan 0.000 0.266 444 P C -0.082 177.293 177.300 0.125 0.000 1.215 444 P CA 0.844 63.991 63.100 0.077 0.000 0.763 444 P CB 0.705 32.445 31.700 0.066 0.000 0.806 445 G N 3.233 112.111 108.800 0.130 0.000 2.221 445 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 445 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 445 G C 1.204 176.156 174.900 0.087 0.000 1.041 445 G CA 0.141 45.328 45.100 0.144 0.000 0.807 445 G HN 0.738 nan 8.290 nan 0.000 0.502 446 G N 0.216 109.053 108.800 0.060 0.000 2.469 446 G HA2 0.064 4.024 3.960 0.000 0.000 0.219 446 G HA3 0.064 4.024 3.960 0.000 0.000 0.219 446 G C 1.962 176.884 174.900 0.037 0.000 1.150 446 G CA 2.462 47.589 45.100 0.044 0.000 0.763 446 G HN 1.659 nan 8.290 nan 0.000 0.561 447 A N 0.416 123.251 122.820 0.026 0.000 1.898 447 A HA 0.152 4.472 4.320 0.000 0.000 0.216 447 A C 2.408 180.016 177.584 0.040 0.000 1.181 447 A CA 1.180 53.240 52.037 0.039 0.000 0.620 447 A CB -0.256 18.755 19.000 0.019 0.000 0.819 447 A HN 0.384 nan 8.150 nan 0.000 0.442 448 I N 0.313 120.862 120.570 -0.034 0.000 2.286 448 I HA -0.194 3.976 4.170 0.000 0.000 0.245 448 I C 2.746 178.848 176.117 -0.024 0.000 1.104 448 I CA 1.723 62.948 61.300 -0.125 0.000 1.397 448 I CB -0.475 37.224 38.000 -0.501 0.000 1.072 448 I HN 0.506 nan 8.210 nan 0.000 0.417 449 T N -0.877 113.708 114.554 0.051 0.000 2.962 449 T HA -0.021 4.329 4.350 0.000 0.000 0.270 449 T C 1.901 176.688 174.700 0.144 0.000 1.088 449 T CA 0.885 63.067 62.100 0.136 0.000 1.127 449 T CB -0.301 68.660 68.868 0.156 0.000 0.883 449 T HN 0.328 nan 8.240 nan 0.000 0.493 450 A N 1.713 124.591 122.820 0.097 0.000 1.929 450 A HA 0.363 4.683 4.320 0.000 0.000 0.216 450 A C 2.673 180.329 177.584 0.121 0.000 1.176 450 A CA 1.289 53.373 52.037 0.077 0.000 0.628 450 A CB -1.455 17.565 19.000 0.033 0.000 0.816 450 A HN 0.570 nan 8.150 nan 0.000 0.444 451 G N -0.668 108.206 108.800 0.124 0.000 2.421 451 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 451 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 451 G C 1.593 176.653 174.900 0.267 0.000 1.171 451 G CA 1.309 46.526 45.100 0.195 0.000 0.775 451 G HN 0.502 nan 8.290 nan 0.000 0.543 452 C N -0.050 119.373 119.300 0.206 0.000 2.398 452 C HA -0.071 4.389 4.460 0.000 0.000 0.276 452 C C 2.435 177.533 174.990 0.181 0.000 1.222 452 C CA 0.811 59.938 59.018 0.181 0.000 1.746 452 C CB -1.287 26.558 27.740 0.176 0.000 2.039 452 C HN 0.473 nan 8.230 nan 0.000 0.470 453 F N 1.506 121.503 119.950 0.079 0.000 2.069 453 F HA -0.167 4.360 4.527 0.000 0.000 0.298 453 F C 2.131 178.025 175.800 0.157 0.000 1.113 453 F CA 1.702 59.769 58.000 0.111 0.000 1.214 453 F CB -0.523 38.540 39.000 0.105 0.000 0.978 453 F HN 0.126 nan 8.300 nan 0.000 0.474 454 L N 0.192 121.628 121.223 0.356 0.000 2.042 454 L HA -0.245 4.095 4.340 0.000 0.000 0.210 454 L C 2.755 179.482 176.870 -0.237 0.000 1.076 454 L CA 1.541 56.461 54.840 0.134 0.000 0.749 454 L CB -1.153 40.995 42.059 0.148 0.000 0.893 454 L HN 0.373 nan 8.230 nan 0.000 0.432 455 S N -0.077 115.435 115.700 -0.315 0.000 2.465 455 S HA -0.184 4.286 4.470 0.000 0.000 0.241 455 S C 1.897 176.248 174.600 -0.415 0.000 1.000 455 S CA 0.792 58.664 58.200 -0.546 0.000 0.964 455 S CB -0.427 62.714 63.200 -0.097 0.000 0.763 455 S HN 0.429 nan 8.310 nan 0.000 0.512 456 R N -0.555 119.724 120.500 -0.367 0.000 2.307 456 R HA 0.174 4.514 4.340 0.000 0.000 0.199 456 R C 0.350 176.166 176.300 -0.806 0.000 1.000 456 R CA 0.676 56.435 56.100 -0.569 0.000 1.023 456 R CB -0.217 29.659 30.300 -0.706 0.000 0.908 456 R HN 0.557 nan 8.270 nan 0.000 0.473 457 F N -0.782 118.912 119.950 -0.427 0.000 2.682 457 F HA 0.096 4.623 4.527 0.000 0.000 0.308 457 F C 1.421 176.955 175.800 -0.443 0.000 1.093 457 F CA 0.090 57.875 58.000 -0.358 0.000 1.244 457 F CB 0.812 39.643 39.000 -0.281 0.000 1.052 457 F HN -0.131 nan 8.300 nan 0.000 0.573 458 T N -3.698 110.556 114.554 -0.499 0.000 3.266 458 T HA 0.242 4.592 4.350 0.000 0.000 0.278 458 T C 1.425 175.700 174.700 -0.709 0.000 1.010 458 T CA -0.268 61.368 62.100 -0.774 0.000 0.909 458 T CB -0.114 68.144 68.868 -1.015 0.000 1.122 458 T HN 0.099 nan 8.240 nan 0.000 0.536 459 R N 1.037 121.234 120.500 -0.504 0.000 2.235 459 R HA 0.176 4.516 4.340 0.000 0.000 0.213 459 R C 1.802 177.913 176.300 -0.314 0.000 1.059 459 R CA 0.719 56.617 56.100 -0.335 0.000 0.997 459 R CB -0.012 30.136 30.300 -0.254 0.000 0.884 459 R HN 0.361 nan 8.270 nan 0.000 0.462 460 K N -0.259 119.871 120.400 -0.450 0.000 2.444 460 K HA 0.014 4.334 4.320 0.000 0.000 0.193 460 K C -0.733 175.773 176.600 -0.156 0.000 1.024 460 K CA 0.345 56.469 56.287 -0.272 0.000 1.077 460 K CB 0.463 32.850 32.500 -0.188 0.000 0.833 460 K HN 0.104 nan 8.250 nan 0.000 0.517 461 Y N -2.797 117.509 120.300 0.010 0.000 2.689 461 Y HA 0.319 4.869 4.550 0.000 0.000 0.333 461 Y C -1.286 174.652 175.900 0.064 0.000 1.208 461 Y CA -2.134 55.986 58.100 0.032 0.000 1.055 461 Y CB 0.156 38.654 38.460 0.063 0.000 1.304 461 Y HN -0.220 nan 8.280 nan 0.000 0.455 462 N N 0.727 119.597 118.700 0.284 0.000 2.497 462 N HA 0.367 5.107 4.740 0.000 0.000 0.271 462 N C -1.669 174.104 175.510 0.439 0.000 1.142 462 N CA -0.128 53.036 53.050 0.190 0.000 0.965 462 N CB 0.889 39.286 38.487 -0.150 0.000 1.077 462 N HN 0.738 nan 8.380 nan 0.000 0.462 463 W N 2.520 123.943 121.300 0.205 0.000 3.127 463 W HA 0.697 5.357 4.660 0.000 0.000 0.330 463 W C -1.860 174.737 176.519 0.130 0.000 1.187 463 W CA -0.585 56.888 57.345 0.213 0.000 1.198 463 W CB 0.989 30.656 29.460 0.345 0.000 1.408 463 W HN 0.472 nan 8.180 nan 0.000 0.529 464 A N 3.098 125.426 122.820 -0.821 0.000 2.515 464 A HA 0.679 4.999 4.320 0.000 0.000 0.296 464 A C -2.200 174.714 177.584 -1.117 0.000 1.094 464 A CA -0.654 50.778 52.037 -1.008 0.000 0.718 464 A CB 1.621 20.317 19.000 -0.507 0.000 1.307 464 A HN 0.972 nan 8.150 nan 0.000 0.408 465 H N 0.468 118.976 119.070 -0.936 0.000 2.667 465 H HA 0.693 5.249 4.556 0.000 0.000 0.353 465 H C -1.924 173.255 175.328 -0.249 0.000 1.072 465 H CA -0.718 55.066 56.048 -0.439 0.000 1.214 465 H CB 1.044 30.664 29.762 -0.237 0.000 1.600 465 H HN 0.482 nan 8.280 nan 0.000 0.527 466 L N 4.705 125.589 121.223 -0.565 0.000 2.316 466 L HA 0.257 4.597 4.340 0.000 0.000 0.280 466 L C -0.454 176.122 176.870 -0.491 0.000 1.006 466 L CA -0.779 53.773 54.840 -0.479 0.000 0.836 466 L CB 1.401 43.312 42.059 -0.246 0.000 1.221 466 L HN 0.664 nan 8.230 nan 0.000 0.418 467 D N 4.793 124.886 120.400 -0.511 0.000 2.411 467 D HA 0.204 4.844 4.640 0.000 0.000 0.225 467 D C 0.662 176.886 176.300 -0.128 0.000 1.156 467 D CA -0.272 53.589 54.000 -0.233 0.000 0.874 467 D CB 1.020 41.745 40.800 -0.126 0.000 1.034 467 D HN 0.527 nan 8.370 nan 0.000 0.502 468 I N 0.667 121.196 120.570 -0.069 0.000 3.884 468 I HA 0.329 4.499 4.170 0.000 0.000 0.330 468 I C 1.513 177.600 176.117 -0.050 0.000 1.451 468 I CA -0.582 60.684 61.300 -0.056 0.000 1.165 468 I CB 0.445 38.432 38.000 -0.021 0.000 1.097 468 I HN 0.168 nan 8.210 nan 0.000 0.404 469 A N 1.692 124.484 122.820 -0.047 0.000 2.024 469 A HA -0.020 4.300 4.320 0.000 0.000 0.220 469 A C 2.217 179.611 177.584 -0.317 0.000 1.164 469 A CA 1.877 53.872 52.037 -0.070 0.000 0.643 469 A CB -0.879 18.111 19.000 -0.017 0.000 0.806 469 A HN 0.602 nan 8.150 nan 0.000 0.451 470 G N -1.729 106.902 108.800 -0.282 0.000 2.762 470 G HA2 0.120 4.080 3.960 0.000 0.000 0.209 470 G HA3 0.120 4.080 3.960 0.000 0.000 0.209 470 G C 1.395 176.154 174.900 -0.234 0.000 1.134 470 G CA 1.287 46.185 45.100 -0.336 0.000 0.781 470 G HN 0.642 nan 8.290 nan 0.000 0.528 471 T N -2.222 112.214 114.554 -0.198 0.000 3.044 471 T HA 0.451 4.801 4.350 0.000 0.000 0.250 471 T C 2.284 176.911 174.700 -0.122 0.000 1.081 471 T CA 1.008 63.026 62.100 -0.136 0.000 1.040 471 T CB 0.564 69.381 68.868 -0.086 0.000 0.962 471 T HN 0.160 nan 8.240 nan 0.000 0.506 472 A N 0.921 123.677 122.820 -0.107 0.000 2.066 472 A HA 0.453 4.773 4.320 0.000 0.000 0.218 472 A C 0.642 178.256 177.584 0.049 0.000 1.157 472 A CA 0.312 52.368 52.037 0.031 0.000 0.670 472 A CB -0.608 18.519 19.000 0.212 0.000 0.804 472 A HN 0.906 nan 8.150 nan 0.000 0.453 473 W N -2.050 119.086 121.300 -0.275 0.000 3.005 473 W HA 0.716 5.376 4.660 0.000 0.000 0.343 473 W C -1.100 175.232 176.519 -0.313 0.000 1.243 473 W CA -1.326 55.754 57.345 -0.442 0.000 1.186 473 W CB 0.521 29.418 29.460 -0.938 0.000 1.453 473 W HN -0.108 nan 8.180 nan 0.000 0.575 474 R N 1.474 121.921 120.500 -0.088 0.000 2.787 474 R HA 0.831 5.171 4.340 0.000 0.000 0.271 474 R C -0.487 175.854 176.300 0.068 0.000 0.993 474 R CA -0.910 55.089 56.100 -0.168 0.000 0.993 474 R CB 2.111 32.346 30.300 -0.109 0.000 1.155 474 R HN 0.576 nan 8.270 nan 0.000 0.486 475 S N -0.551 115.128 115.700 -0.036 0.000 2.776 475 S HA 0.856 5.326 4.470 0.000 0.000 0.306 475 S C 0.043 174.663 174.600 0.034 0.000 1.114 475 S CA -0.177 58.078 58.200 0.090 0.000 0.973 475 S CB 1.651 64.898 63.200 0.079 0.000 1.250 475 S HN 0.944 nan 8.310 nan 0.000 0.549 476 G N 1.113 109.945 108.800 0.053 0.000 2.681 476 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 476 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 476 G C 0.385 175.312 174.900 0.045 0.000 1.353 476 G CA 0.459 45.581 45.100 0.036 0.000 0.872 476 G HN 0.650 nan 8.290 nan 0.000 0.557 477 K N -0.022 120.400 120.400 0.035 0.000 2.074 477 K HA 0.123 4.443 4.320 0.000 0.000 0.209 477 K C 2.600 179.229 176.600 0.048 0.000 1.048 477 K CA 3.052 59.363 56.287 0.039 0.000 0.926 477 K CB -0.832 31.687 32.500 0.032 0.000 0.713 477 K HN 1.535 nan 8.250 nan 0.000 0.444 478 A N 0.822 123.667 122.820 0.042 0.000 2.327 478 A HA 0.056 4.376 4.320 0.000 0.000 0.228 478 A C 0.093 177.714 177.584 0.060 0.000 1.275 478 A CA -0.276 51.791 52.037 0.049 0.000 0.875 478 A CB -0.629 18.391 19.000 0.033 0.000 0.925 478 A HN 0.272 nan 8.150 nan 0.000 0.493 479 K N 0.789 121.235 120.400 0.077 0.000 2.513 479 K HA 0.167 4.487 4.320 0.000 0.000 0.275 479 K C 0.203 176.877 176.600 0.124 0.000 1.025 479 K CA 1.226 57.584 56.287 0.119 0.000 1.125 479 K CB -0.255 32.330 32.500 0.142 0.000 0.843 479 K HN 0.557 nan 8.250 nan 0.000 0.486 480 G N 1.703 110.563 108.800 0.099 0.000 2.377 480 G HA2 0.422 4.382 3.960 0.000 0.000 0.297 480 G HA3 0.422 4.382 3.960 0.000 0.000 0.297 480 G C -1.474 173.330 174.900 -0.161 0.000 1.547 480 G CA -0.414 44.713 45.100 0.046 0.000 0.833 480 G HN 0.756 nan 8.290 nan 0.000 0.583 481 A N -0.204 122.475 122.820 -0.235 0.000 2.425 481 A HA 0.605 4.925 4.320 0.000 0.000 0.242 481 A C 1.609 179.086 177.584 -0.178 0.000 1.077 481 A CA 1.102 52.963 52.037 -0.292 0.000 0.781 481 A CB 0.354 19.279 19.000 -0.125 0.000 1.020 481 A HN 2.016 nan 8.150 nan 0.000 0.494 482 T N -1.755 112.719 114.554 -0.133 0.000 3.023 482 T HA 0.423 4.773 4.350 0.000 0.000 0.249 482 T C 1.408 176.050 174.700 -0.097 0.000 1.050 482 T CA 1.140 63.173 62.100 -0.112 0.000 1.088 482 T CB 0.081 68.899 68.868 -0.083 0.000 0.946 482 T HN 2.422 nan 8.240 nan 0.000 0.480 483 G N 1.868 110.630 108.800 -0.063 0.000 2.195 483 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 483 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 483 G C 0.240 175.135 174.900 -0.008 0.000 0.984 483 G CA -0.126 44.956 45.100 -0.030 0.000 0.633 483 G HN 0.708 nan 8.290 nan 0.000 0.525 484 R N 1.131 121.621 120.500 -0.016 0.000 2.643 484 R HA 0.405 4.745 4.340 0.000 0.000 0.270 484 R C -2.026 174.275 176.300 0.002 0.000 1.061 484 R CA -0.595 55.499 56.100 -0.010 0.000 1.107 484 R CB 0.727 31.014 30.300 -0.022 0.000 0.999 484 R HN 0.159 nan 8.270 nan 0.000 0.460 485 P HA 0.095 nan 4.420 nan 0.000 0.215 485 P C 0.411 177.712 177.300 0.002 0.000 1.872 485 P CA -0.085 63.010 63.100 -0.009 0.000 0.996 485 P CB 0.494 32.177 31.700 -0.029 0.000 1.772 486 V N 1.378 121.298 119.914 0.010 0.000 2.343 486 V HA -0.266 3.854 4.120 0.000 0.000 0.247 486 V C 2.692 178.796 176.094 0.017 0.000 1.051 486 V CA 2.676 64.984 62.300 0.013 0.000 1.036 486 V CB -1.204 30.629 31.823 0.017 0.000 0.654 486 V HN 0.281 nan 8.190 nan 0.000 0.451 487 A N -0.512 122.320 122.820 0.021 0.000 1.902 487 A HA -0.217 4.103 4.320 0.000 0.000 0.217 487 A C 2.264 179.884 177.584 0.059 0.000 1.181 487 A CA 2.171 54.232 52.037 0.040 0.000 0.623 487 A CB -0.555 18.470 19.000 0.043 0.000 0.818 487 A HN 0.523 nan 8.150 nan 0.000 0.443 488 L N -0.567 120.681 121.223 0.043 0.000 2.017 488 L HA -0.143 4.197 4.340 0.000 0.000 0.208 488 L C 2.427 179.349 176.870 0.086 0.000 1.073 488 L CA 1.473 56.344 54.840 0.051 0.000 0.745 488 L CB -0.252 41.811 42.059 0.006 0.000 0.894 488 L HN 0.426 nan 8.230 nan 0.000 0.432 489 L N -0.279 120.978 121.223 0.056 0.000 2.046 489 L HA -0.191 4.149 4.340 0.000 0.000 0.208 489 L C 2.870 179.823 176.870 0.140 0.000 1.077 489 L CA 1.138 56.031 54.840 0.089 0.000 0.747 489 L CB -0.890 41.188 42.059 0.030 0.000 0.896 489 L HN 0.365 nan 8.230 nan 0.000 0.432 490 A N -0.317 122.543 122.820 0.066 0.000 1.851 490 A HA -0.308 4.012 4.320 0.000 0.000 0.216 490 A C 2.208 179.820 177.584 0.047 0.000 1.195 490 A CA 2.006 54.053 52.037 0.017 0.000 0.622 490 A CB -0.678 18.312 19.000 -0.017 0.000 0.831 490 A HN 0.381 nan 8.150 nan 0.000 0.444 491 Q N -0.999 118.867 119.800 0.110 0.000 2.077 491 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 491 Q C 1.741 177.838 176.000 0.160 0.000 0.989 491 Q CA 2.340 58.244 55.803 0.168 0.000 0.853 491 Q CB -0.687 28.184 28.738 0.223 0.000 0.907 491 Q HN 0.631 nan 8.270 nan 0.000 0.418 492 F N -0.058 119.913 119.950 0.036 0.000 2.091 492 F HA -0.200 4.327 4.527 0.000 0.000 0.299 492 F C 1.587 177.398 175.800 0.017 0.000 1.103 492 F CA 1.600 59.615 58.000 0.026 0.000 1.228 492 F CB -0.275 38.728 39.000 0.004 0.000 0.984 492 F HN 0.140 nan 8.300 nan 0.000 0.477 493 L N -0.465 120.737 121.223 -0.035 0.000 2.093 493 L HA -0.202 4.138 4.340 0.000 0.000 0.208 493 L C 2.511 179.286 176.870 -0.159 0.000 1.085 493 L CA 0.885 55.632 54.840 -0.155 0.000 0.755 493 L CB -0.732 41.298 42.059 -0.048 0.000 0.904 493 L HN 0.234 nan 8.230 nan 0.000 0.435 494 L N -0.195 120.966 121.223 -0.103 0.000 2.017 494 L HA -0.236 4.104 4.340 0.000 0.000 0.208 494 L C 2.419 179.292 176.870 0.005 0.000 1.073 494 L CA 1.203 55.996 54.840 -0.079 0.000 0.745 494 L CB -0.643 41.363 42.059 -0.088 0.000 0.894 494 L HN 0.351 nan 8.230 nan 0.000 0.432 495 N N -0.132 118.561 118.700 -0.012 0.000 2.104 495 N HA -0.172 4.568 4.740 0.000 0.000 0.190 495 N C 1.876 177.314 175.510 -0.120 0.000 1.024 495 N CA 1.114 54.146 53.050 -0.030 0.000 0.853 495 N CB -0.320 38.143 38.487 -0.040 0.000 1.008 495 N HN 0.198 nan 8.380 nan 0.000 0.424 496 R N 0.650 120.992 120.500 -0.263 0.000 2.148 496 R HA 0.102 4.442 4.340 0.000 0.000 0.227 496 R C 1.618 177.846 176.300 -0.120 0.000 1.103 496 R CA 0.716 56.663 56.100 -0.255 0.000 0.983 496 R CB -0.480 29.569 30.300 -0.418 0.000 0.874 496 R HN 0.219 nan 8.270 nan 0.000 0.451 497 A N -0.313 122.458 122.820 -0.081 0.000 2.206 497 A HA 0.201 4.521 4.320 0.000 0.000 0.211 497 A C 1.421 179.015 177.584 0.016 0.000 1.158 497 A CA 1.109 53.132 52.037 -0.023 0.000 0.761 497 A CB -0.029 18.959 19.000 -0.020 0.000 0.801 497 A HN 0.426 nan 8.150 nan 0.000 0.473 498 G N -2.059 106.748 108.800 0.011 0.000 2.195 498 G HA2 -0.245 3.715 3.960 0.000 0.000 0.224 498 G HA3 -0.245 3.715 3.960 0.000 0.000 0.224 498 G C 0.087 175.004 174.900 0.029 0.000 0.990 498 G CA -0.006 45.100 45.100 0.011 0.000 0.639 498 G HN 0.619 nan 8.290 nan 0.000 0.514 499 F N 2.638 122.552 119.950 -0.061 0.000 2.590 499 F HA 0.370 4.897 4.527 0.000 0.000 0.389 499 F C 1.086 176.842 175.800 -0.073 0.000 1.049 499 F CA -0.118 57.843 58.000 -0.065 0.000 1.199 499 F CB 0.523 39.490 39.000 -0.056 0.000 1.058 499 F HN 0.028 nan 8.300 nan 0.000 0.556 500 N N 4.678 122.877 118.700 -0.836 0.000 2.485 500 N HA 0.062 4.802 4.740 0.000 0.000 0.199 500 N C 1.283 176.466 175.510 -0.545 0.000 1.236 500 N CA 0.816 53.538 53.050 -0.547 0.000 0.852 500 N CB -0.248 37.982 38.487 -0.429 0.000 1.018 500 N HN 0.921 nan 8.380 nan 0.000 0.457 501 G N 1.505 109.902 108.800 -0.671 0.000 2.273 501 G HA2 -0.324 3.636 3.960 0.000 0.000 0.280 501 G HA3 -0.324 3.636 3.960 0.000 0.000 0.280 501 G C -0.117 174.421 174.900 -0.603 0.000 1.047 501 G CA 0.200 45.158 45.100 -0.237 0.000 0.869 501 G HN 0.282 nan 8.290 nan 0.000 0.502 502 E N -0.833 118.678 120.200 -1.149 0.000 2.199 502 E HA -0.175 4.175 4.350 0.000 0.000 0.208 502 E C 0.859 177.241 176.600 -0.364 0.000 1.310 502 E CA 1.738 57.680 56.400 -0.762 0.000 0.709 502 E CB -0.528 28.757 29.700 -0.693 0.000 1.127 502 E HN 0.829 nan 8.360 nan 0.000 0.354 503 E N 0.000 120.004 120.200 -0.327 0.000 2.725 503 E HA 0.000 4.350 4.350 0.000 0.000 0.291 503 E CA 0.000 56.302 56.400 -0.163 0.000 0.976 503 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440