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_I 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 0.000 176.081 176.300 -0.365 0.000 1.140 1 M CA 0.000 55.162 55.300 -0.229 0.000 0.988 1 M CB 0.000 32.392 32.600 -0.347 0.000 1.302 2 E N 0.300 120.203 120.200 -0.495 0.000 2.222 2 E HA 0.835 5.185 4.350 0.000 0.000 0.267 2 E C -1.806 174.341 176.600 -0.755 0.000 0.963 2 E CA -0.622 55.530 56.400 -0.413 0.000 0.837 2 E CB 2.186 31.775 29.700 -0.185 0.000 1.183 2 E HN 0.443 nan 8.360 nan 0.000 0.403 3 F N 0.077 119.999 119.950 -0.045 0.000 2.613 3 F HA 0.533 5.060 4.527 0.000 0.000 0.314 3 F C 0.038 175.812 175.800 -0.043 0.000 1.075 3 F CA -0.636 57.316 58.000 -0.079 0.000 0.945 3 F CB 2.133 41.144 39.000 0.017 0.000 1.310 3 F HN 0.489 nan 8.300 nan 0.000 0.467 4 S N -0.185 115.604 115.700 0.148 0.000 2.611 4 S HA 0.858 5.328 4.470 0.000 0.000 0.268 4 S C -1.528 173.127 174.600 0.093 0.000 1.156 4 S CA -0.806 57.450 58.200 0.093 0.000 0.817 4 S CB 1.448 64.663 63.200 0.026 0.000 1.122 4 S HN 1.181 nan 8.310 nan 0.000 0.466 5 V N -1.415 118.543 119.914 0.073 0.000 2.914 5 V HA 0.913 5.033 4.120 0.000 0.000 0.314 5 V C -0.755 175.354 176.094 0.025 0.000 1.084 5 V CA -0.716 61.625 62.300 0.068 0.000 0.963 5 V CB 1.301 33.170 31.823 0.076 0.000 1.025 5 V HN 1.158 nan 8.190 nan 0.000 0.432 6 K N 0.877 121.281 120.400 0.007 0.000 2.466 6 K HA 0.752 5.072 4.320 0.000 0.000 0.277 6 K C -1.250 175.355 176.600 0.008 0.000 1.039 6 K CA -0.755 55.535 56.287 0.005 0.000 0.904 6 K CB 2.253 34.750 32.500 -0.005 0.000 1.506 6 K HN 0.778 nan 8.250 nan 0.000 0.441 7 S N 0.045 115.764 115.700 0.032 0.000 2.721 7 S HA 0.666 5.136 4.470 0.000 0.000 0.264 7 S C -0.983 173.671 174.600 0.091 0.000 1.161 7 S CA -0.386 57.850 58.200 0.059 0.000 1.113 7 S CB 0.723 63.955 63.200 0.054 0.000 1.079 7 S HN 0.772 nan 8.310 nan 0.000 0.479 8 G N 1.865 110.757 108.800 0.153 0.000 2.782 8 G HA2 0.690 4.650 3.960 0.000 0.000 0.304 8 G HA3 0.690 4.650 3.960 0.000 0.000 0.304 8 G C -0.933 174.140 174.900 0.287 0.000 1.315 8 G CA -0.356 44.852 45.100 0.179 0.000 0.791 8 G HN 0.983 nan 8.290 nan 0.000 0.519 9 S N -0.555 115.266 115.700 0.203 0.000 2.621 9 S HA 0.638 5.108 4.470 0.000 0.000 0.302 9 S C -2.101 172.503 174.600 0.006 0.000 1.093 9 S CA -1.225 57.031 58.200 0.093 0.000 1.017 9 S CB 2.758 65.970 63.200 0.020 0.000 1.077 9 S HN 0.178 nan 8.310 nan 0.000 0.517 10 P HA -0.161 nan 4.420 nan 0.000 0.215 10 P C 1.629 178.847 177.300 -0.137 0.000 1.157 10 P CA 1.282 64.091 63.100 -0.485 0.000 0.868 10 P CB -0.003 31.270 31.700 -0.712 0.000 0.788 11 E N 0.787 120.920 120.200 -0.111 0.000 2.265 11 E HA -0.191 4.159 4.350 0.000 0.000 0.196 11 E C 1.210 177.804 176.600 -0.009 0.000 0.996 11 E CA 1.345 57.715 56.400 -0.050 0.000 0.832 11 E CB -0.708 28.966 29.700 -0.044 0.000 0.756 11 E HN 0.295 nan 8.360 nan 0.000 0.491 12 K N 0.294 120.702 120.400 0.013 0.000 2.426 12 K HA 0.072 4.392 4.320 0.000 0.000 0.193 12 K C 0.590 177.220 176.600 0.051 0.000 1.028 12 K CA -0.074 56.233 56.287 0.033 0.000 1.047 12 K CB 0.328 32.854 32.500 0.043 0.000 0.821 12 K HN 0.077 nan 8.250 nan 0.000 0.513 13 Q N 0.813 120.656 119.800 0.071 0.000 2.417 13 Q HA 0.129 4.469 4.340 0.000 0.000 0.241 13 Q C -0.105 175.923 176.000 0.047 0.000 1.008 13 Q CA 0.486 56.338 55.803 0.081 0.000 0.901 13 Q CB 0.771 29.589 28.738 0.133 0.000 1.259 13 Q HN 0.053 nan 8.270 nan 0.000 0.489 14 R N 0.266 120.788 120.500 0.038 0.000 2.674 14 R HA 0.273 4.613 4.340 0.000 0.000 0.270 14 R C -0.431 175.881 176.300 0.020 0.000 1.492 14 R CA -0.134 55.981 56.100 0.024 0.000 1.624 14 R CB 1.056 31.366 30.300 0.018 0.000 1.307 14 R HN 0.469 nan 8.270 nan 0.000 0.683 15 S N -0.546 115.169 115.700 0.024 0.000 2.681 15 S HA 0.527 4.998 4.470 0.000 0.000 0.299 15 S C 1.327 175.933 174.600 0.009 0.000 1.113 15 S CA -0.215 57.993 58.200 0.014 0.000 1.013 15 S CB 1.599 64.812 63.200 0.021 0.000 1.076 15 S HN 0.467 nan 8.310 nan 0.000 0.534 16 A N 1.297 124.117 122.820 -0.001 0.000 2.019 16 A HA 0.161 4.481 4.320 0.000 0.000 0.219 16 A C 1.082 178.659 177.584 -0.011 0.000 1.164 16 A CA 1.022 53.059 52.037 -0.001 0.000 0.644 16 A CB -0.823 18.171 19.000 -0.010 0.000 0.805 16 A HN 0.995 nan 8.150 nan 0.000 0.449 17 C N -0.100 119.193 119.300 -0.011 0.000 2.989 17 C HA 0.542 5.002 4.460 0.000 0.000 0.397 17 C C -1.061 173.939 174.990 0.017 0.000 1.022 17 C CA -1.195 57.813 59.018 -0.017 0.000 1.232 17 C CB 0.180 27.899 27.740 -0.034 0.000 1.638 17 C HN 0.556 nan 8.230 nan 0.000 0.534 18 I N 3.871 124.462 120.570 0.035 0.000 2.460 18 I HA 0.858 5.028 4.170 0.000 0.000 0.298 18 I C -0.662 175.515 176.117 0.100 0.000 0.989 18 I CA -0.575 60.793 61.300 0.113 0.000 1.173 18 I CB 1.635 39.714 38.000 0.132 0.000 1.338 18 I HN 0.309 nan 8.210 nan 0.000 0.456 19 V N 6.335 126.357 119.914 0.179 0.000 2.409 19 V HA 0.612 4.732 4.120 0.000 0.000 0.291 19 V C 0.166 176.387 176.094 0.211 0.000 1.020 19 V CA -0.513 61.870 62.300 0.140 0.000 0.848 19 V CB 1.398 33.287 31.823 0.110 0.000 0.990 19 V HN 0.730 nan 8.190 nan 0.000 0.430 20 V N 1.926 121.900 119.914 0.099 0.000 3.130 20 V HA 1.069 5.189 4.120 0.000 0.000 0.310 20 V C 0.237 176.321 176.094 -0.015 0.000 1.158 20 V CA -0.429 61.910 62.300 0.065 0.000 1.029 20 V CB 1.829 33.634 31.823 -0.029 0.000 1.057 20 V HN 0.873 nan 8.190 nan 0.000 0.436 21 G N -0.096 108.653 108.800 -0.085 0.000 2.491 21 G HA2 0.677 4.637 3.960 0.000 0.000 0.327 21 G HA3 0.677 4.637 3.960 0.000 0.000 0.327 21 G C -1.249 173.451 174.900 -0.334 0.000 1.189 21 G CA -0.876 44.086 45.100 -0.230 0.000 0.956 21 G HN 1.169 nan 8.290 nan 0.000 0.491 22 V N 0.232 119.911 119.914 -0.391 0.000 2.686 22 V HA 0.499 4.619 4.120 0.000 0.000 0.306 22 V C -1.114 174.765 176.094 -0.358 0.000 1.065 22 V CA -0.624 61.494 62.300 -0.303 0.000 0.894 22 V CB 1.483 33.238 31.823 -0.114 0.000 1.004 22 V HN 0.571 nan 8.190 nan 0.000 0.424 23 F N 1.075 121.044 119.950 0.031 0.000 2.450 23 F HA 0.532 5.059 4.527 0.000 0.000 0.328 23 F C 0.850 176.662 175.800 0.021 0.000 1.068 23 F CA -0.930 57.087 58.000 0.030 0.000 1.007 23 F CB 0.943 39.959 39.000 0.028 0.000 1.251 23 F HN 0.426 nan 8.300 nan 0.000 0.492 24 E N 2.801 123.142 120.200 0.235 0.000 2.338 24 E HA 0.226 4.576 4.350 0.000 0.000 0.272 24 E C -2.353 174.312 176.600 0.109 0.000 1.029 24 E CA -1.663 54.813 56.400 0.127 0.000 0.872 24 E CB 0.524 30.279 29.700 0.093 0.000 1.015 24 E HN 0.203 nan 8.360 nan 0.000 0.417 25 P HA 0.151 nan 4.420 nan 0.000 0.304 25 P C -0.981 176.354 177.300 0.058 0.000 1.360 25 P CA -0.626 62.510 63.100 0.059 0.000 0.869 25 P CB 0.938 32.660 31.700 0.038 0.000 0.988 26 R N 1.304 121.834 120.500 0.050 0.000 3.358 26 R HA -0.210 4.130 4.340 0.000 0.000 0.248 26 R C -0.367 175.961 176.300 0.047 0.000 0.981 26 R CA 0.684 56.806 56.100 0.036 0.000 0.662 26 R CB -1.928 28.385 30.300 0.020 0.000 1.037 26 R HN 0.447 nan 8.270 nan 0.000 0.460 27 R N 1.415 121.966 120.500 0.084 0.000 2.246 27 R HA 0.239 4.579 4.340 0.000 0.000 0.332 27 R C -0.231 176.134 176.300 0.108 0.000 0.974 27 R CA -1.027 55.140 56.100 0.112 0.000 0.837 27 R CB 0.840 31.242 30.300 0.169 0.000 1.145 27 R HN 0.241 nan 8.270 nan 0.000 0.467 28 L N 3.134 124.395 121.223 0.063 0.000 2.490 28 L HA 0.040 4.381 4.340 0.000 0.000 0.274 28 L C 0.229 177.143 176.870 0.074 0.000 1.201 28 L CA 0.830 55.686 54.840 0.027 0.000 0.869 28 L CB 1.121 43.191 42.059 0.018 0.000 1.123 28 L HN 0.559 nan 8.230 nan 0.000 0.484 29 S N 5.338 121.039 115.700 0.002 0.000 2.549 29 S HA 0.188 4.658 4.470 0.000 0.000 0.286 29 S C -1.553 173.112 174.600 0.107 0.000 1.314 29 S CA -0.669 57.585 58.200 0.090 0.000 1.062 29 S CB 0.603 63.771 63.200 -0.053 0.000 0.865 29 S HN 0.681 nan 8.310 nan 0.000 0.498 30 P HA -0.036 nan 4.420 nan 0.000 0.219 30 P C 1.121 178.451 177.300 0.050 0.000 1.146 30 P CA 0.983 64.138 63.100 0.092 0.000 0.808 30 P CB 0.029 31.789 31.700 0.099 0.000 0.779 31 I N -1.109 119.495 120.570 0.056 0.000 2.567 31 I HA -0.209 3.961 4.170 0.000 0.000 0.257 31 I C 1.848 177.909 176.117 -0.093 0.000 1.184 31 I CA 1.276 62.575 61.300 -0.001 0.000 1.451 31 I CB -0.406 37.614 38.000 0.033 0.000 1.089 31 I HN -0.050 nan 8.210 nan 0.000 0.441 32 A N 0.446 123.223 122.820 -0.072 0.000 2.348 32 A HA 0.026 4.346 4.320 0.000 0.000 0.224 32 A C 1.922 179.473 177.584 -0.055 0.000 1.227 32 A CA -0.115 51.861 52.037 -0.102 0.000 0.885 32 A CB -0.358 18.586 19.000 -0.093 0.000 0.933 32 A HN 0.510 nan 8.150 nan 0.000 0.506 33 E N -0.550 119.636 120.200 -0.024 0.000 2.153 33 E HA -0.239 4.111 4.350 0.000 0.000 0.194 33 E C 1.521 178.113 176.600 -0.014 0.000 0.988 33 E CA 0.922 57.317 56.400 -0.008 0.000 0.811 33 E CB -0.266 29.439 29.700 0.008 0.000 0.746 33 E HN 0.416 nan 8.360 nan 0.000 0.466 34 Q N 0.633 120.417 119.800 -0.027 0.000 2.226 34 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 34 Q C 2.171 178.153 176.000 -0.030 0.000 0.975 34 Q CA 0.749 56.538 55.803 -0.024 0.000 0.866 34 Q CB -0.193 28.528 28.738 -0.029 0.000 0.915 34 Q HN 0.315 nan 8.270 nan 0.000 0.440 35 L N 0.959 122.152 121.223 -0.049 0.000 2.027 35 L HA -0.161 4.179 4.340 0.000 0.000 0.206 35 L C 1.861 178.720 176.870 -0.017 0.000 1.074 35 L CA 1.974 56.784 54.840 -0.050 0.000 0.745 35 L CB -0.623 41.386 42.059 -0.083 0.000 0.898 35 L HN 0.086 nan 8.230 nan 0.000 0.433 36 D N -0.572 119.825 120.400 -0.005 0.000 2.097 36 D HA -0.206 4.435 4.640 0.000 0.000 0.195 36 D C 2.145 178.461 176.300 0.027 0.000 0.989 36 D CA 1.303 55.317 54.000 0.023 0.000 0.827 36 D CB 0.067 40.880 40.800 0.022 0.000 0.966 36 D HN 0.245 nan 8.370 nan 0.000 0.456 37 K N 0.008 120.416 120.400 0.013 0.000 2.032 37 K HA -0.131 4.189 4.320 0.000 0.000 0.209 37 K C 2.169 178.777 176.600 0.014 0.000 1.048 37 K CA 0.812 57.107 56.287 0.014 0.000 0.927 37 K CB -0.190 32.314 32.500 0.007 0.000 0.712 37 K HN 0.247 nan 8.250 nan 0.000 0.441 38 I N 1.393 121.966 120.570 0.004 0.000 2.315 38 I HA -0.226 3.945 4.170 0.000 0.000 0.251 38 I C 2.312 178.430 176.117 0.002 0.000 1.125 38 I CA 1.594 62.893 61.300 -0.002 0.000 1.392 38 I CB -1.299 36.693 38.000 -0.013 0.000 1.065 38 I HN 0.159 nan 8.210 nan 0.000 0.424 39 S N -1.019 114.689 115.700 0.014 0.000 2.605 39 S HA 0.026 4.496 4.470 0.000 0.000 0.217 39 S C 0.495 175.144 174.600 0.080 0.000 0.958 39 S CA 0.071 58.287 58.200 0.026 0.000 0.919 39 S CB -0.335 62.887 63.200 0.037 0.000 0.780 39 S HN 0.407 nan 8.310 nan 0.000 0.507 40 D N 0.644 121.080 120.400 0.060 0.000 2.746 40 D HA -0.084 4.556 4.640 0.000 0.000 0.236 40 D C 0.803 177.151 176.300 0.079 0.000 1.129 40 D CA 1.168 55.206 54.000 0.063 0.000 0.691 40 D CB -1.519 39.320 40.800 0.065 0.000 1.077 40 D HN 0.897 nan 8.370 nan 0.000 0.432 41 G N -0.939 107.906 108.800 0.075 0.000 2.179 41 G HA2 -0.453 3.507 3.960 0.000 0.000 0.257 41 G HA3 -0.453 3.507 3.960 0.000 0.000 0.257 41 G C 0.640 175.592 174.900 0.086 0.000 1.010 41 G CA 0.643 45.780 45.100 0.063 0.000 0.736 41 G HN 0.581 nan 8.290 nan 0.000 0.513 42 Y N 0.374 120.674 120.300 0.000 0.000 2.224 42 Y HA -0.007 4.543 4.550 0.000 0.000 0.289 42 Y C 2.603 178.502 175.900 -0.001 0.000 1.146 42 Y CA 2.259 60.360 58.100 0.002 0.000 1.182 42 Y CB -0.130 38.333 38.460 0.005 0.000 0.983 42 Y HN 0.426 nan 8.280 nan 0.000 0.524 43 I N -0.620 120.061 120.570 0.186 0.000 2.193 43 I HA -0.276 3.894 4.170 0.000 0.000 0.240 43 I C 2.550 178.670 176.117 0.006 0.000 1.084 43 I CA 1.468 62.826 61.300 0.096 0.000 1.365 43 I CB -0.680 37.372 38.000 0.088 0.000 1.064 43 I HN 0.243 nan 8.210 nan 0.000 0.410 44 S N 1.412 117.117 115.700 0.009 0.000 2.447 44 S HA -0.072 4.398 4.470 0.000 0.000 0.233 44 S C 2.140 176.722 174.600 -0.031 0.000 1.006 44 S CA 0.776 58.972 58.200 -0.006 0.000 0.957 44 S CB -0.511 62.693 63.200 0.006 0.000 0.773 44 S HN 0.408 nan 8.310 nan 0.000 0.507 45 A N 1.838 124.623 122.820 -0.059 0.000 1.969 45 A HA 0.226 4.546 4.320 0.000 0.000 0.218 45 A C 2.222 179.740 177.584 -0.110 0.000 1.169 45 A CA 1.024 53.008 52.037 -0.087 0.000 0.635 45 A CB -0.689 18.238 19.000 -0.122 0.000 0.810 45 A HN 0.523 nan 8.150 nan 0.000 0.445 46 L N -0.612 120.526 121.223 -0.141 0.000 2.109 46 L HA -0.108 4.232 4.340 0.000 0.000 0.207 46 L C 2.418 179.250 176.870 -0.063 0.000 1.086 46 L CA 0.755 55.521 54.840 -0.124 0.000 0.760 46 L CB -0.388 41.592 42.059 -0.133 0.000 0.910 46 L HN 0.371 nan 8.230 nan 0.000 0.437 47 L N -0.881 120.316 121.223 -0.043 0.000 2.109 47 L HA -0.147 4.193 4.340 0.000 0.000 0.207 47 L C 2.659 179.518 176.870 -0.019 0.000 1.086 47 L CA 1.040 55.867 54.840 -0.021 0.000 0.760 47 L CB -0.516 41.538 42.059 -0.009 0.000 0.910 47 L HN 0.175 nan 8.230 nan 0.000 0.437 48 R N 0.253 120.739 120.500 -0.024 0.000 2.193 48 R HA -0.096 4.244 4.340 0.000 0.000 0.229 48 R C 1.827 178.114 176.300 -0.022 0.000 1.110 48 R CA 0.872 56.961 56.100 -0.018 0.000 0.988 48 R CB -0.129 30.160 30.300 -0.019 0.000 0.871 48 R HN 0.345 nan 8.270 nan 0.000 0.458 49 R N -0.371 120.110 120.500 -0.032 0.000 2.335 49 R HA 0.092 4.432 4.340 0.000 0.000 0.223 49 R C 0.702 176.989 176.300 -0.022 0.000 0.940 49 R CA 0.472 56.553 56.100 -0.030 0.000 1.086 49 R CB 0.619 30.892 30.300 -0.044 0.000 1.073 49 R HN 0.312 nan 8.270 nan 0.000 0.504 50 G N 1.222 110.012 108.800 -0.016 0.000 2.147 50 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 50 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 50 G C 0.597 175.491 174.900 -0.009 0.000 1.005 50 G CA 0.085 45.179 45.100 -0.009 0.000 0.713 50 G HN 0.308 nan 8.290 nan 0.000 0.515 51 E N -1.301 118.890 120.200 -0.015 0.000 2.418 51 E HA 0.150 4.500 4.350 0.000 0.000 0.197 51 E C 0.796 177.392 176.600 -0.006 0.000 1.026 51 E CA 0.758 57.151 56.400 -0.011 0.000 0.862 51 E CB 0.311 30.000 29.700 -0.018 0.000 0.799 51 E HN 0.760 nan 8.360 nan 0.000 0.518 52 L N 0.677 121.897 121.223 -0.005 0.000 2.845 52 L HA 0.137 4.477 4.340 0.000 0.000 0.253 52 L C 0.267 177.138 176.870 0.002 0.000 0.959 52 L CA 0.012 54.850 54.840 -0.003 0.000 1.001 52 L CB 1.474 43.528 42.059 -0.009 0.000 1.374 52 L HN -0.355 nan 8.230 nan 0.000 0.469 53 E N 3.008 123.213 120.200 0.008 0.000 2.204 53 E HA 0.151 4.501 4.350 0.000 0.000 0.194 53 E C 1.365 177.980 176.600 0.025 0.000 0.989 53 E CA 1.132 57.542 56.400 0.017 0.000 0.824 53 E CB 0.207 29.918 29.700 0.018 0.000 0.756 53 E HN 0.990 nan 8.360 nan 0.000 0.477 54 G N 1.398 110.208 108.800 0.016 0.000 2.131 54 G HA2 -0.247 3.713 3.960 0.000 0.000 0.201 54 G HA3 -0.247 3.713 3.960 0.000 0.000 0.201 54 G C 0.029 174.950 174.900 0.035 0.000 1.000 54 G CA 0.057 45.167 45.100 0.017 0.000 0.680 54 G HN 0.171 nan 8.290 nan 0.000 0.514 55 K N 0.732 121.151 120.400 0.031 0.000 2.237 55 K HA 0.386 4.706 4.320 0.000 0.000 0.270 55 K C -2.402 174.217 176.600 0.031 0.000 1.015 55 K CA -1.778 54.532 56.287 0.037 0.000 0.949 55 K CB 0.822 33.340 32.500 0.029 0.000 0.976 55 K HN -0.013 nan 8.250 nan 0.000 0.472 56 P HA -0.097 nan 4.420 nan 0.000 0.260 56 P C 0.437 177.749 177.300 0.020 0.000 1.185 56 P CA 1.004 64.125 63.100 0.034 0.000 0.763 56 P CB 0.295 32.022 31.700 0.045 0.000 0.776 57 G N 1.938 110.745 108.800 0.011 0.000 2.176 57 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 57 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 57 G C -0.049 174.854 174.900 0.006 0.000 0.986 57 G CA -0.458 44.647 45.100 0.007 0.000 0.643 57 G HN 0.552 nan 8.290 nan 0.000 0.522 58 Q N 0.749 120.552 119.800 0.004 0.000 2.222 58 Q HA 0.630 4.970 4.340 0.000 0.000 0.252 58 Q C 0.298 176.296 176.000 -0.003 0.000 0.926 58 Q CA 0.203 56.008 55.803 0.003 0.000 0.899 58 Q CB 1.779 30.520 28.738 0.004 0.000 1.250 58 Q HN 0.531 nan 8.270 nan 0.000 0.441 59 T N -1.211 113.342 114.554 -0.002 0.000 2.901 59 T HA 0.723 5.073 4.350 0.000 0.000 0.293 59 T C -1.335 173.361 174.700 -0.006 0.000 1.084 59 T CA -0.894 61.202 62.100 -0.006 0.000 1.008 59 T CB 1.390 70.256 68.868 -0.004 0.000 1.170 59 T HN 0.342 nan 8.240 nan 0.000 0.509 60 L N 1.784 123.000 121.223 -0.011 0.000 2.611 60 L HA 0.654 4.994 4.340 0.000 0.000 0.263 60 L C -1.820 175.038 176.870 -0.021 0.000 0.969 60 L CA -0.818 54.017 54.840 -0.008 0.000 0.894 60 L CB 1.560 43.616 42.059 -0.006 0.000 1.229 60 L HN 0.854 nan 8.230 nan 0.000 0.416 61 L N 5.752 126.959 121.223 -0.027 0.000 2.264 61 L HA 0.618 4.959 4.340 0.000 0.000 0.289 61 L C -1.347 175.456 176.870 -0.110 0.000 1.044 61 L CA 0.023 54.812 54.840 -0.086 0.000 0.807 61 L CB 0.956 42.965 42.059 -0.083 0.000 1.192 61 L HN 0.578 nan 8.230 nan 0.000 0.425 62 L N 5.595 126.723 121.223 -0.158 0.000 2.296 62 L HA 0.473 4.813 4.340 0.000 0.000 0.286 62 L C -0.670 176.029 176.870 -0.284 0.000 1.023 62 L CA -0.693 54.083 54.840 -0.106 0.000 0.812 62 L CB 1.303 43.373 42.059 0.019 0.000 1.223 62 L HN 0.643 nan 8.230 nan 0.000 0.421 63 H N 1.678 120.695 119.070 -0.088 0.000 2.533 63 H HA 0.361 4.917 4.556 0.000 0.000 0.343 63 H C -0.319 174.878 175.328 -0.218 0.000 1.160 63 H CA -0.563 55.334 56.048 -0.251 0.000 1.218 63 H CB 0.869 30.413 29.762 -0.364 0.000 1.566 63 H HN 0.433 nan 8.280 nan 0.000 0.522 64 H N -0.347 118.764 119.070 0.068 0.000 2.445 64 H HA -0.155 4.401 4.556 0.000 0.000 0.322 64 H C -0.508 174.729 175.328 -0.153 0.000 1.053 64 H CA 0.163 56.195 56.048 -0.026 0.000 1.109 64 H CB -2.141 27.621 29.762 0.001 0.000 1.546 64 H HN 0.173 nan 8.280 nan 0.000 0.397 65 V N 1.703 121.527 119.914 -0.149 0.000 2.637 65 V HA 0.061 4.181 4.120 0.000 0.000 0.296 65 V C -1.361 174.549 176.094 -0.307 0.000 1.046 65 V CA -1.065 60.974 62.300 -0.436 0.000 1.066 65 V CB 0.880 32.497 31.823 -0.344 0.000 0.968 65 V HN 0.199 nan 8.190 nan 0.000 0.483 66 P HA 0.047 nan 4.420 nan 0.000 0.258 66 P C 0.412 177.650 177.300 -0.104 0.000 1.172 66 P CA 0.562 63.554 63.100 -0.180 0.000 0.762 66 P CB 0.043 31.661 31.700 -0.136 0.000 0.764 67 N N -0.675 117.988 118.700 -0.063 0.000 2.900 67 N HA -0.155 4.585 4.740 0.000 0.000 0.240 67 N C -0.148 175.340 175.510 -0.036 0.000 0.953 67 N CA 0.667 53.694 53.050 -0.038 0.000 0.950 67 N CB -1.851 36.621 38.487 -0.026 0.000 1.102 67 N HN 0.223 nan 8.380 nan 0.000 0.593 68 V N 1.908 121.793 119.914 -0.049 0.000 2.686 68 V HA 0.113 4.233 4.120 0.000 0.000 0.295 68 V C 1.998 178.081 176.094 -0.019 0.000 1.055 68 V CA -0.171 62.106 62.300 -0.038 0.000 1.050 68 V CB 1.384 33.174 31.823 -0.055 0.000 0.984 68 V HN 0.142 nan 8.190 nan 0.000 0.482 69 L N 2.551 123.768 121.223 -0.010 0.000 2.418 69 L HA 0.079 4.419 4.340 0.000 0.000 0.218 69 L C 1.036 177.913 176.870 0.011 0.000 1.125 69 L CA 0.527 55.368 54.840 0.002 0.000 0.835 69 L CB -0.003 42.059 42.059 0.005 0.000 0.953 69 L HN 0.583 nan 8.230 nan 0.000 0.454 70 S N -0.362 115.343 115.700 0.008 0.000 2.578 70 S HA 0.110 4.580 4.470 0.000 0.000 0.283 70 S C 1.052 175.662 174.600 0.017 0.000 1.195 70 S CA -0.685 57.523 58.200 0.014 0.000 1.050 70 S CB 1.491 64.698 63.200 0.012 0.000 1.012 70 S HN 0.247 nan 8.310 nan 0.000 0.511 71 E N 1.544 121.761 120.200 0.028 0.000 2.274 71 E HA -0.022 4.329 4.350 0.000 0.000 0.194 71 E C -0.009 176.571 176.600 -0.033 0.000 0.996 71 E CA 0.712 57.142 56.400 0.051 0.000 0.840 71 E CB 0.160 29.910 29.700 0.084 0.000 0.772 71 E HN 0.384 nan 8.360 nan 0.000 0.491 72 R N 0.391 120.846 120.500 -0.074 0.000 2.651 72 R HA 0.556 4.896 4.340 0.000 0.000 0.278 72 R C -1.014 175.213 176.300 -0.121 0.000 1.010 72 R CA -0.603 55.391 56.100 -0.176 0.000 0.896 72 R CB 2.096 32.262 30.300 -0.223 0.000 1.211 72 R HN -0.053 nan 8.270 nan 0.000 0.456 73 I N 3.314 123.801 120.570 -0.138 0.000 2.382 73 I HA 0.239 4.409 4.170 0.000 0.000 0.286 73 I C -0.973 175.097 176.117 -0.078 0.000 1.002 73 I CA -0.971 60.284 61.300 -0.076 0.000 1.135 73 I CB 1.781 39.751 38.000 -0.051 0.000 1.288 73 I HN 0.266 nan 8.210 nan 0.000 0.448 74 L N 8.158 129.352 121.223 -0.048 0.000 2.265 74 L HA 0.469 4.809 4.340 0.000 0.000 0.289 74 L C -0.881 175.979 176.870 -0.017 0.000 1.033 74 L CA -0.210 54.606 54.840 -0.040 0.000 0.814 74 L CB 0.757 42.799 42.059 -0.029 0.000 1.203 74 L HN 0.369 nan 8.230 nan 0.000 0.423 75 L N 6.965 128.174 121.223 -0.023 0.000 2.289 75 L HA 0.466 4.806 4.340 0.000 0.000 0.285 75 L C -0.181 176.672 176.870 -0.028 0.000 1.049 75 L CA -0.191 54.633 54.840 -0.027 0.000 0.804 75 L CB 1.287 43.329 42.059 -0.028 0.000 1.195 75 L HN 0.615 nan 8.230 nan 0.000 0.428 76 I N 1.731 122.278 120.570 -0.038 0.000 2.465 76 I HA 0.350 4.520 4.170 0.000 0.000 0.291 76 I C 0.781 176.860 176.117 -0.063 0.000 1.014 76 I CA -0.576 60.702 61.300 -0.035 0.000 1.093 76 I CB 2.182 40.173 38.000 -0.015 0.000 1.267 76 I HN 0.641 nan 8.210 nan 0.000 0.431 77 G N 4.110 112.885 108.800 -0.041 0.000 2.340 77 G HA2 0.176 4.136 3.960 0.000 0.000 0.245 77 G HA3 0.176 4.136 3.960 0.000 0.000 0.245 77 G C 0.278 175.163 174.900 -0.026 0.000 1.294 77 G CA -0.214 44.864 45.100 -0.037 0.000 0.896 77 G HN 0.852 nan 8.290 nan 0.000 0.522 78 C N 2.349 121.627 119.300 -0.037 0.000 3.125 78 C HA 0.622 5.082 4.460 0.000 0.000 0.284 78 C C 1.724 176.823 174.990 0.183 0.000 1.386 78 C CA 0.092 59.139 59.018 0.049 0.000 1.763 78 C CB -1.311 26.407 27.740 -0.035 0.000 2.377 78 C HN 1.409 nan 8.230 nan 0.000 0.620 79 G N 2.084 110.977 108.800 0.156 0.000 2.528 79 G HA2 -0.202 3.758 3.960 0.000 0.000 0.262 79 G HA3 -0.202 3.758 3.960 0.000 0.000 0.262 79 G C -0.600 174.463 174.900 0.272 0.000 1.200 79 G CA -0.330 44.872 45.100 0.169 0.000 0.951 79 G HN 0.489 nan 8.290 nan 0.000 0.566 80 K N 1.348 121.862 120.400 0.189 0.000 2.185 80 K HA 0.429 4.749 4.320 0.000 0.000 0.269 80 K C 0.244 176.828 176.600 -0.026 0.000 0.987 80 K CA -0.519 55.828 56.287 0.100 0.000 0.865 80 K CB 1.804 34.316 32.500 0.021 0.000 1.090 80 K HN 0.572 nan 8.250 nan 0.000 0.450 81 E N 1.741 121.678 120.200 -0.439 0.000 2.604 81 E HA -0.183 4.167 4.350 0.000 0.000 0.267 81 E C 0.016 176.452 176.600 -0.273 0.000 0.970 81 E CA 0.635 56.652 56.400 -0.639 0.000 0.956 81 E CB 0.221 29.377 29.700 -0.906 0.000 0.939 81 E HN 0.428 nan 8.360 nan 0.000 0.465 82 R N 1.022 121.410 120.500 -0.187 0.000 4.018 82 R HA -0.250 4.090 4.340 0.000 0.000 0.353 82 R C -0.191 176.080 176.300 -0.047 0.000 1.214 82 R CA 1.760 57.721 56.100 -0.232 0.000 1.059 82 R CB -1.085 28.917 30.300 -0.496 0.000 1.512 82 R HN 0.550 nan 8.270 nan 0.000 0.566 83 E N -0.152 120.046 120.200 -0.002 0.000 2.815 83 E HA 0.173 4.523 4.350 0.000 0.000 0.211 83 E C -0.814 175.830 176.600 0.074 0.000 1.004 83 E CA -0.383 56.031 56.400 0.024 0.000 1.173 83 E CB 0.523 30.224 29.700 0.001 0.000 1.163 83 E HN -0.010 nan 8.360 nan 0.000 0.449 84 L N 2.180 123.473 121.223 0.115 0.000 2.319 84 L HA 0.283 4.623 4.340 0.000 0.000 0.281 84 L C -0.708 176.221 176.870 0.099 0.000 1.005 84 L CA -0.702 54.215 54.840 0.130 0.000 0.828 84 L CB 0.974 43.145 42.059 0.186 0.000 1.227 84 L HN -0.001 nan 8.230 nan 0.000 0.415 85 D N 2.017 122.465 120.400 0.081 0.000 2.387 85 D HA 0.183 4.823 4.640 0.000 0.000 0.255 85 D C 0.824 177.171 176.300 0.079 0.000 1.081 85 D CA -0.260 53.770 54.000 0.051 0.000 0.994 85 D CB 0.594 41.411 40.800 0.028 0.000 1.127 85 D HN 0.649 nan 8.370 nan 0.000 0.513 86 E N 0.172 120.401 120.200 0.047 0.000 2.118 86 E HA -0.332 4.018 4.350 0.000 0.000 0.195 86 E C 1.798 178.481 176.600 0.138 0.000 0.992 86 E CA 0.805 57.269 56.400 0.105 0.000 0.804 86 E CB -0.206 29.518 29.700 0.041 0.000 0.741 86 E HN 0.457 nan 8.360 nan 0.000 0.458 87 R N 1.112 121.653 120.500 0.069 0.000 2.073 87 R HA -0.163 4.178 4.340 0.000 0.000 0.234 87 R C 2.458 178.793 176.300 0.058 0.000 1.134 87 R CA 2.160 58.287 56.100 0.045 0.000 0.952 87 R CB -0.043 30.262 30.300 0.008 0.000 0.850 87 R HN 0.289 nan 8.270 nan 0.000 0.433 88 Q N -1.240 118.607 119.800 0.078 0.000 2.119 88 Q HA -0.213 4.128 4.340 0.000 0.000 0.201 88 Q C 1.839 177.903 176.000 0.107 0.000 0.972 88 Q CA 1.561 57.412 55.803 0.079 0.000 0.847 88 Q CB -0.323 28.468 28.738 0.090 0.000 0.903 88 Q HN 0.423 nan 8.270 nan 0.000 0.433 89 Y N 2.153 122.467 120.300 0.024 0.000 2.128 89 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 89 Y C 1.780 177.688 175.900 0.014 0.000 1.154 89 Y CA 1.682 59.797 58.100 0.025 0.000 1.149 89 Y CB -0.005 38.465 38.460 0.017 0.000 0.976 89 Y HN -0.127 nan 8.280 nan 0.000 0.505 90 K N -0.129 120.204 120.400 -0.112 0.000 2.147 90 K HA -0.205 4.115 4.320 0.000 0.000 0.205 90 K C 2.091 178.608 176.600 -0.139 0.000 1.049 90 K CA 1.752 57.926 56.287 -0.188 0.000 0.936 90 K CB -0.186 32.291 32.500 -0.038 0.000 0.722 90 K HN 0.541 nan 8.250 nan 0.000 0.446 91 Q N 0.224 119.983 119.800 -0.069 0.000 2.079 91 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 91 Q C 2.163 178.130 176.000 -0.055 0.000 0.974 91 Q CA 1.130 56.909 55.803 -0.041 0.000 0.840 91 Q CB -0.041 28.691 28.738 -0.010 0.000 0.898 91 Q HN 0.078 nan 8.270 nan 0.000 0.430 92 V N 0.908 120.776 119.914 -0.077 0.000 2.343 92 V HA -0.244 3.876 4.120 0.000 0.000 0.247 92 V C 2.060 178.093 176.094 -0.101 0.000 1.051 92 V CA 1.553 63.812 62.300 -0.068 0.000 1.036 92 V CB -0.298 31.499 31.823 -0.043 0.000 0.654 92 V HN 0.334 nan 8.190 nan 0.000 0.451 93 I N -0.480 119.965 120.570 -0.208 0.000 2.353 93 I HA -0.254 3.916 4.170 0.000 0.000 0.248 93 I C 2.587 178.671 176.117 -0.054 0.000 1.119 93 I CA 1.516 62.722 61.300 -0.156 0.000 1.417 93 I CB -0.232 37.586 38.000 -0.302 0.000 1.078 93 I HN 0.373 nan 8.210 nan 0.000 0.421 94 Q N 1.157 120.922 119.800 -0.059 0.000 2.084 94 Q HA -0.289 4.051 4.340 0.000 0.000 0.202 94 Q C 2.147 178.149 176.000 0.004 0.000 0.978 94 Q CA 1.716 57.513 55.803 -0.010 0.000 0.844 94 Q CB 0.037 28.769 28.738 -0.011 0.000 0.898 94 Q HN 0.107 nan 8.270 nan 0.000 0.426 95 K N -0.077 120.319 120.400 -0.008 0.000 2.097 95 K HA -0.084 4.236 4.320 0.000 0.000 0.206 95 K C 1.860 178.465 176.600 0.007 0.000 1.049 95 K CA 2.128 58.416 56.287 0.001 0.000 0.933 95 K CB -0.642 31.856 32.500 -0.003 0.000 0.717 95 K HN 0.247 nan 8.250 nan 0.000 0.442 96 T N 1.671 116.229 114.554 0.007 0.000 2.708 96 T HA -0.094 4.256 4.350 0.000 0.000 0.266 96 T C 1.673 176.389 174.700 0.027 0.000 1.037 96 T CA 1.397 63.508 62.100 0.019 0.000 1.146 96 T CB -0.139 68.749 68.868 0.034 0.000 0.865 96 T HN 0.050 nan 8.240 nan 0.000 0.435 97 I N 2.143 122.738 120.570 0.041 0.000 2.142 97 I HA -0.128 4.042 4.170 0.000 0.000 0.240 97 I C 2.291 178.426 176.117 0.030 0.000 1.078 97 I CA 1.233 62.561 61.300 0.047 0.000 1.343 97 I CB -1.341 36.706 38.000 0.078 0.000 1.046 97 I HN 0.233 nan 8.210 nan 0.000 0.405 98 N N 0.743 119.461 118.700 0.030 0.000 2.069 98 N HA -0.156 4.584 4.740 0.000 0.000 0.191 98 N C 1.822 177.342 175.510 0.017 0.000 1.031 98 N CA 2.016 55.081 53.050 0.025 0.000 0.852 98 N CB -0.587 37.915 38.487 0.025 0.000 1.018 98 N HN 0.365 nan 8.380 nan 0.000 0.423 99 T N 2.007 116.569 114.554 0.014 0.000 2.746 99 T HA -0.018 4.332 4.350 0.000 0.000 0.267 99 T C 2.177 176.880 174.700 0.005 0.000 1.039 99 T CA 0.603 62.708 62.100 0.009 0.000 1.142 99 T CB -0.262 68.610 68.868 0.006 0.000 0.866 99 T HN 0.150 nan 8.240 nan 0.000 0.444 100 L N 1.160 122.385 121.223 0.003 0.000 2.083 100 L HA -0.095 4.245 4.340 0.000 0.000 0.209 100 L C 2.381 179.248 176.870 -0.004 0.000 1.083 100 L CA 0.913 55.750 54.840 -0.005 0.000 0.752 100 L CB -0.506 41.546 42.059 -0.012 0.000 0.899 100 L HN 0.204 nan 8.230 nan 0.000 0.433 101 N N -0.328 118.372 118.700 0.001 0.000 2.512 101 N HA -0.132 4.608 4.740 0.000 0.000 0.183 101 N C 0.910 176.422 175.510 0.004 0.000 1.073 101 N CA 0.838 53.888 53.050 -0.000 0.000 0.911 101 N CB -0.117 38.372 38.487 0.004 0.000 0.964 101 N HN 0.318 nan 8.380 nan 0.000 0.447 102 D N -0.444 119.961 120.400 0.009 0.000 2.339 102 D HA 0.002 4.642 4.640 0.000 0.000 0.217 102 D C 0.962 177.273 176.300 0.017 0.000 1.050 102 D CA 0.300 54.307 54.000 0.012 0.000 0.856 102 D CB 0.458 41.267 40.800 0.015 0.000 0.922 102 D HN 0.311 nan 8.370 nan 0.000 0.518 103 T N -3.711 110.853 114.554 0.017 0.000 2.889 103 T HA 0.519 4.869 4.350 0.000 0.000 0.278 103 T C 1.295 176.007 174.700 0.019 0.000 0.995 103 T CA -0.502 61.616 62.100 0.030 0.000 0.966 103 T CB 1.787 70.671 68.868 0.028 0.000 1.237 103 T HN -0.125 nan 8.240 nan 0.000 0.591 104 G N 0.136 108.953 108.800 0.028 0.000 3.088 104 G HA2 0.267 4.227 3.960 0.000 0.000 0.217 104 G HA3 0.267 4.227 3.960 0.000 0.000 0.217 104 G C 0.314 175.217 174.900 0.006 0.000 1.159 104 G CA -0.475 44.634 45.100 0.014 0.000 0.760 104 G HN 0.722 nan 8.290 nan 0.000 0.550 105 S N 0.781 116.482 115.700 0.002 0.000 2.596 105 S HA 0.068 4.538 4.470 0.000 0.000 0.298 105 S C 1.300 175.883 174.600 -0.027 0.000 1.255 105 S CA 0.173 58.366 58.200 -0.013 0.000 1.083 105 S CB 1.026 64.213 63.200 -0.022 0.000 0.837 105 S HN 0.263 nan 8.310 nan 0.000 0.499 106 M N 1.536 121.117 119.600 -0.030 0.000 2.509 106 M HA 0.076 4.556 4.480 0.000 0.000 0.250 106 M C 0.116 176.376 176.300 -0.066 0.000 1.132 106 M CA 0.494 55.768 55.300 -0.044 0.000 1.080 106 M CB 0.101 32.680 32.600 -0.035 0.000 1.408 106 M HN 0.716 nan 8.290 nan 0.000 0.484 107 E N -0.931 119.229 120.200 -0.066 0.000 2.416 107 E HA 0.804 5.155 4.350 0.000 0.000 0.280 107 E C -1.503 175.050 176.600 -0.079 0.000 1.055 107 E CA -1.049 55.296 56.400 -0.092 0.000 0.825 107 E CB 1.113 30.760 29.700 -0.089 0.000 1.312 107 E HN 0.027 nan 8.360 nan 0.000 0.452 108 A N 0.253 123.011 122.820 -0.104 0.000 2.609 108 A HA 0.757 5.077 4.320 0.000 0.000 0.291 108 A C -1.466 176.056 177.584 -0.105 0.000 1.096 108 A CA -0.773 51.216 52.037 -0.079 0.000 0.684 108 A CB 1.715 20.672 19.000 -0.071 0.000 1.282 108 A HN 0.623 nan 8.150 nan 0.000 0.412 109 V N 0.216 120.100 119.914 -0.051 0.000 2.444 109 V HA 0.506 4.627 4.120 0.000 0.000 0.294 109 V C -0.569 175.495 176.094 -0.051 0.000 1.022 109 V CA -0.595 61.653 62.300 -0.087 0.000 0.850 109 V CB 1.084 32.912 31.823 0.009 0.000 0.992 109 V HN 1.079 nan 8.190 nan 0.000 0.426 110 C N 5.688 124.886 119.300 -0.170 0.000 2.319 110 C HA 0.634 5.095 4.460 0.000 0.000 0.323 110 C C 0.634 175.535 174.990 -0.149 0.000 1.277 110 C CA -0.446 58.562 59.018 -0.016 0.000 1.517 110 C CB 0.006 27.800 27.740 0.090 0.000 2.206 110 C HN 0.838 nan 8.230 nan 0.000 0.486 111 F N 4.638 124.663 119.950 0.125 0.000 2.660 111 F HA 0.251 4.778 4.527 0.000 0.000 0.302 111 F C 1.582 177.465 175.800 0.138 0.000 1.103 111 F CA 0.070 58.145 58.000 0.124 0.000 1.340 111 F CB -0.131 38.918 39.000 0.081 0.000 1.048 111 F HN 0.548 nan 8.300 nan 0.000 0.551 112 L N -0.337 121.035 121.223 0.248 0.000 2.395 112 L HA -0.102 4.239 4.340 0.000 0.000 0.218 112 L C 2.310 179.343 176.870 0.271 0.000 1.130 112 L CA 1.249 56.230 54.840 0.235 0.000 0.826 112 L CB -1.087 41.082 42.059 0.184 0.000 0.941 112 L HN 0.231 nan 8.230 nan 0.000 0.451 113 T N -3.473 111.202 114.554 0.201 0.000 3.007 113 T HA -0.133 4.217 4.350 0.000 0.000 0.270 113 T C 1.421 176.167 174.700 0.076 0.000 1.107 113 T CA 0.775 62.945 62.100 0.118 0.000 1.118 113 T CB -0.176 68.647 68.868 -0.076 0.000 0.889 113 T HN 0.416 nan 8.240 nan 0.000 0.506 114 E N 0.590 120.865 120.200 0.125 0.000 2.435 114 E HA 0.198 4.548 4.350 0.000 0.000 0.195 114 E C 0.301 176.977 176.600 0.127 0.000 1.029 114 E CA -0.259 56.212 56.400 0.118 0.000 0.865 114 E CB -0.163 29.641 29.700 0.174 0.000 0.833 114 E HN 0.545 nan 8.360 nan 0.000 0.510 115 L N 1.775 123.095 121.223 0.161 0.000 2.529 115 L HA -0.079 4.261 4.340 0.000 0.000 0.287 115 L C 1.002 177.923 176.870 0.086 0.000 1.241 115 L CA 0.256 55.213 54.840 0.195 0.000 0.857 115 L CB 0.060 42.272 42.059 0.256 0.000 1.113 115 L HN 0.244 nan 8.230 nan 0.000 0.504 116 H N 2.941 122.051 119.070 0.066 0.000 2.742 116 H HA 0.314 4.870 4.556 0.000 0.000 0.302 116 H C -1.254 174.055 175.328 -0.031 0.000 1.069 116 H CA -0.327 55.723 56.048 0.004 0.000 1.446 116 H CB 0.896 30.659 29.762 0.003 0.000 1.462 116 H HN 0.220 nan 8.280 nan 0.000 0.499 117 V N 6.872 126.563 119.914 -0.372 0.000 2.483 117 V HA 0.109 4.229 4.120 0.000 0.000 0.297 117 V C -0.150 175.777 176.094 -0.279 0.000 1.027 117 V CA -1.130 61.021 62.300 -0.248 0.000 0.855 117 V CB 1.638 33.214 31.823 -0.413 0.000 0.995 117 V HN 0.748 nan 8.190 nan 0.000 0.424 118 K N 3.390 123.732 120.400 -0.096 0.000 2.441 118 K HA 0.207 4.527 4.320 0.000 0.000 0.273 118 K C 1.345 177.891 176.600 -0.090 0.000 1.090 118 K CA 1.096 57.354 56.287 -0.048 0.000 1.158 118 K CB -0.122 32.389 32.500 0.019 0.000 0.847 118 K HN 1.203 nan 8.250 nan 0.000 0.483 119 G N 2.623 111.370 108.800 -0.089 0.000 2.189 119 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 119 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 119 G C -0.233 174.617 174.900 -0.084 0.000 0.975 119 G CA 0.010 45.063 45.100 -0.078 0.000 0.644 119 G HN 0.482 nan 8.290 nan 0.000 0.537 120 R N 0.711 121.148 120.500 -0.105 0.000 2.343 120 R HA 0.411 4.752 4.340 0.000 0.000 0.320 120 R C 0.436 176.741 176.300 0.009 0.000 0.956 120 R CA -0.497 55.590 56.100 -0.022 0.000 0.836 120 R CB 1.140 31.402 30.300 -0.065 0.000 1.151 120 R HN 0.560 nan 8.270 nan 0.000 0.450 121 N N 1.205 120.009 118.700 0.173 0.000 2.418 121 N HA -0.013 4.727 4.740 0.000 0.000 0.283 121 N C 0.742 176.302 175.510 0.083 0.000 1.267 121 N CA -0.435 52.682 53.050 0.113 0.000 0.975 121 N CB 0.323 38.904 38.487 0.157 0.000 1.167 121 N HN 0.486 nan 8.380 nan 0.000 0.581 122 N N -0.761 117.965 118.700 0.044 0.000 2.061 122 N HA -0.296 4.444 4.740 0.000 0.000 0.193 122 N C 1.477 176.980 175.510 -0.010 0.000 1.030 122 N CA 1.426 54.479 53.050 0.006 0.000 0.856 122 N CB -0.348 38.149 38.487 0.016 0.000 1.023 122 N HN 0.637 nan 8.380 nan 0.000 0.424 123 Y N 0.220 120.448 120.300 -0.119 0.000 2.081 123 Y HA -0.233 4.317 4.550 0.000 0.000 0.280 123 Y C 2.028 177.742 175.900 -0.310 0.000 1.163 123 Y CA 2.234 60.189 58.100 -0.241 0.000 1.135 123 Y CB -0.910 37.364 38.460 -0.311 0.000 0.970 123 Y HN 0.154 nan 8.280 nan 0.000 0.498 124 W N 0.963 122.291 121.300 0.047 0.000 2.358 124 W HA -0.143 4.517 4.660 0.000 0.000 0.303 124 W C 2.426 178.837 176.519 -0.179 0.000 1.208 124 W CA 1.671 58.968 57.345 -0.081 0.000 1.274 124 W CB -0.204 29.284 29.460 0.047 0.000 1.138 124 W HN -0.057 nan 8.180 nan 0.000 0.515 125 K N -0.205 120.190 120.400 -0.009 0.000 2.097 125 K HA -0.142 4.178 4.320 0.000 0.000 0.206 125 K C 1.730 178.259 176.600 -0.120 0.000 1.049 125 K CA 1.515 57.733 56.287 -0.115 0.000 0.933 125 K CB -0.665 31.672 32.500 -0.271 0.000 0.717 125 K HN 0.074 nan 8.250 nan 0.000 0.442 126 V N 1.214 120.965 119.914 -0.272 0.000 2.323 126 V HA -0.192 3.928 4.120 0.000 0.000 0.244 126 V C 2.408 178.216 176.094 -0.477 0.000 1.041 126 V CA 1.542 63.568 62.300 -0.457 0.000 1.025 126 V CB -0.441 31.171 31.823 -0.351 0.000 0.656 126 V HN 0.287 nan 8.190 nan 0.000 0.451 127 R N -0.093 120.120 120.500 -0.477 0.000 2.073 127 R HA -0.211 4.129 4.340 0.000 0.000 0.234 127 R C 2.382 178.542 176.300 -0.233 0.000 1.134 127 R CA 1.896 57.729 56.100 -0.444 0.000 0.952 127 R CB -0.228 29.666 30.300 -0.675 0.000 0.850 127 R HN 0.568 nan 8.270 nan 0.000 0.433 128 Q N -0.556 119.192 119.800 -0.087 0.000 2.124 128 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 128 Q C 2.090 178.048 176.000 -0.071 0.000 0.977 128 Q CA 1.579 57.400 55.803 0.029 0.000 0.850 128 Q CB -0.056 28.809 28.738 0.210 0.000 0.901 128 Q HN 0.469 nan 8.270 nan 0.000 0.429 129 A N 0.063 122.769 122.820 -0.190 0.000 1.898 129 A HA -0.122 4.198 4.320 0.000 0.000 0.216 129 A C 2.287 179.722 177.584 -0.248 0.000 1.181 129 A CA 1.169 53.013 52.037 -0.322 0.000 0.620 129 A CB -0.614 17.946 19.000 -0.734 0.000 0.819 129 A HN 0.208 nan 8.150 nan 0.000 0.442 130 V N 0.115 119.794 119.914 -0.391 0.000 2.295 130 V HA -0.270 3.850 4.120 0.000 0.000 0.246 130 V C 2.449 178.395 176.094 -0.246 0.000 1.049 130 V CA 2.339 64.329 62.300 -0.516 0.000 1.024 130 V CB -0.837 30.610 31.823 -0.626 0.000 0.648 130 V HN 0.641 nan 8.190 nan 0.000 0.447 131 E N -0.282 119.823 120.200 -0.159 0.000 2.058 131 E HA -0.220 4.130 4.350 0.000 0.000 0.194 131 E C 2.300 178.891 176.600 -0.015 0.000 0.997 131 E CA 1.937 58.302 56.400 -0.059 0.000 0.801 131 E CB -0.326 29.352 29.700 -0.035 0.000 0.746 131 E HN 0.540 nan 8.360 nan 0.000 0.450 132 T N 0.694 115.232 114.554 -0.027 0.000 2.746 132 T HA -0.151 4.199 4.350 0.000 0.000 0.267 132 T C 1.920 176.646 174.700 0.043 0.000 1.039 132 T CA 1.155 63.253 62.100 -0.004 0.000 1.142 132 T CB -0.230 68.610 68.868 -0.046 0.000 0.866 132 T HN 0.267 nan 8.240 nan 0.000 0.444 133 A N 1.983 124.847 122.820 0.073 0.000 1.865 133 A HA -0.151 4.169 4.320 0.000 0.000 0.217 133 A C 2.311 180.015 177.584 0.199 0.000 1.191 133 A CA 1.400 53.548 52.037 0.185 0.000 0.623 133 A CB -0.399 18.831 19.000 0.383 0.000 0.826 133 A HN 0.207 nan 8.150 nan 0.000 0.444 134 K N -0.342 120.177 120.400 0.199 0.000 2.074 134 K HA -0.205 4.115 4.320 0.000 0.000 0.209 134 K C 1.923 178.624 176.600 0.168 0.000 1.048 134 K CA 1.894 58.299 56.287 0.197 0.000 0.926 134 K CB -0.470 32.130 32.500 0.167 0.000 0.713 134 K HN 0.683 nan 8.250 nan 0.000 0.444 135 E N 0.241 120.514 120.200 0.122 0.000 2.110 135 E HA -0.122 4.228 4.350 0.000 0.000 0.193 135 E C 1.615 178.301 176.600 0.144 0.000 0.988 135 E CA 1.833 58.300 56.400 0.112 0.000 0.804 135 E CB -0.064 29.666 29.700 0.051 0.000 0.745 135 E HN 0.241 nan 8.360 nan 0.000 0.458 136 T N 0.705 115.330 114.554 0.119 0.000 2.788 136 T HA -0.097 4.253 4.350 0.000 0.000 0.268 136 T C 1.606 176.381 174.700 0.126 0.000 1.044 136 T CA 1.229 63.394 62.100 0.108 0.000 1.139 136 T CB -0.159 68.759 68.868 0.084 0.000 0.867 136 T HN 0.177 nan 8.240 nan 0.000 0.454 137 L N -0.365 120.941 121.223 0.138 0.000 2.552 137 L HA 0.167 4.507 4.340 0.000 0.000 0.227 137 L C 0.877 177.823 176.870 0.125 0.000 1.146 137 L CA -0.106 54.803 54.840 0.114 0.000 0.858 137 L CB -0.612 41.509 42.059 0.102 0.000 0.969 137 L HN 0.260 nan 8.230 nan 0.000 0.451 138 Y N 1.860 122.205 120.300 0.076 0.000 2.597 138 Y HA 0.122 4.673 4.550 0.000 0.000 0.336 138 Y C 0.687 176.645 175.900 0.096 0.000 1.216 138 Y CA -0.130 58.024 58.100 0.090 0.000 1.463 138 Y CB 0.573 39.088 38.460 0.093 0.000 1.303 138 Y HN 0.129 nan 8.280 nan 0.000 0.576 139 S N 4.992 120.214 115.700 -0.797 0.000 2.588 139 S HA 0.539 5.009 4.470 0.000 0.000 0.269 139 S C -1.594 172.667 174.600 -0.566 0.000 1.157 139 S CA -0.960 56.979 58.200 -0.436 0.000 0.824 139 S CB 1.375 64.469 63.200 -0.177 0.000 1.126 139 S HN 0.600 nan 8.310 nan 0.000 0.464 140 F N 1.832 121.599 119.950 -0.304 0.000 2.686 140 F HA 0.482 5.009 4.527 0.000 0.000 0.365 140 F C -0.469 175.288 175.800 -0.071 0.000 1.196 140 F CA -0.813 57.093 58.000 -0.155 0.000 1.198 140 F CB 0.997 40.020 39.000 0.038 0.000 1.454 140 F HN 0.702 nan 8.300 nan 0.000 0.539 141 D N 2.206 122.421 120.400 -0.308 0.000 2.431 141 D HA -0.045 4.595 4.640 0.000 0.000 0.213 141 D C 1.806 177.921 176.300 -0.307 0.000 1.130 141 D CA 0.258 54.123 54.000 -0.225 0.000 0.834 141 D CB 0.361 41.083 40.800 -0.130 0.000 0.985 141 D HN 0.528 nan 8.370 nan 0.000 0.504 142 Q N 0.424 119.915 119.800 -0.514 0.000 2.376 142 Q HA -0.115 4.226 4.340 0.000 0.000 0.211 142 Q C 1.571 177.410 176.000 -0.269 0.000 0.986 142 Q CA 0.872 56.445 55.803 -0.383 0.000 0.886 142 Q CB -0.377 28.105 28.738 -0.427 0.000 0.927 142 Q HN 0.382 nan 8.270 nan 0.000 0.457 143 L N -0.272 120.794 121.223 -0.263 0.000 2.728 143 L HA 0.283 4.623 4.340 0.000 0.000 0.238 143 L C 0.310 177.137 176.870 -0.071 0.000 1.143 143 L CA -0.206 54.561 54.840 -0.122 0.000 0.937 143 L CB 0.327 42.355 42.059 -0.052 0.000 1.225 143 L HN -0.034 nan 8.230 nan 0.000 0.507 144 K N 0.108 120.460 120.400 -0.081 0.000 2.098 144 K HA 0.247 4.567 4.320 0.000 0.000 0.261 144 K C 1.109 177.679 176.600 -0.049 0.000 0.987 144 K CA 0.005 56.264 56.287 -0.047 0.000 0.916 144 K CB 1.584 34.061 32.500 -0.039 0.000 1.039 144 K HN -0.070 nan 8.250 nan 0.000 0.455 145 T N -2.356 112.177 114.554 -0.034 0.000 3.001 145 T HA 0.098 4.448 4.350 0.000 0.000 0.251 145 T C 0.870 175.554 174.700 -0.027 0.000 1.040 145 T CA -0.074 62.007 62.100 -0.032 0.000 0.985 145 T CB 0.090 68.942 68.868 -0.026 0.000 1.011 145 T HN 0.281 nan 8.240 nan 0.000 0.509 146 N N 2.586 121.272 118.700 -0.023 0.000 2.031 146 N HA 0.122 4.862 4.740 0.000 0.000 0.226 146 N C -0.280 175.216 175.510 -0.024 0.000 1.175 146 N CA 0.626 53.664 53.050 -0.019 0.000 0.987 146 N CB -0.242 38.237 38.487 -0.013 0.000 1.230 146 N HN 0.690 nan 8.380 nan 0.000 0.452 147 K N -0.382 120.005 120.400 -0.021 0.000 7.510 147 K HA -0.171 4.149 4.320 0.000 0.000 0.590 147 K C -0.426 176.159 176.600 -0.025 0.000 2.589 147 K CA 0.971 57.243 56.287 -0.024 0.000 2.013 147 K CB -1.052 31.427 32.500 -0.035 0.000 1.993 147 K HN 0.492 nan 8.250 nan 0.000 0.280 148 S N 1.239 116.925 115.700 -0.023 0.000 2.855 148 S HA 0.167 4.637 4.470 0.000 0.000 0.249 148 S C -0.501 174.084 174.600 -0.024 0.000 1.033 148 S CA 0.216 58.403 58.200 -0.022 0.000 1.038 148 S CB -0.328 62.862 63.200 -0.016 0.000 0.960 148 S HN 1.088 nan 8.310 nan 0.000 0.548 149 E N -0.387 119.795 120.200 -0.030 0.000 7.677 149 E HA -0.130 4.221 4.350 0.000 0.000 0.462 149 E C -2.894 173.690 176.600 -0.027 0.000 0.444 149 E CA -0.447 55.932 56.400 -0.034 0.000 0.787 149 E CB -2.439 27.240 29.700 -0.036 0.000 0.972 149 E HN 0.289 nan 8.360 nan 0.000 0.265 150 P HA -0.076 nan 4.420 nan 0.000 0.264 150 P C -0.488 176.802 177.300 -0.017 0.000 1.179 150 P CA 0.024 63.112 63.100 -0.020 0.000 0.763 150 P CB 0.493 32.180 31.700 -0.023 0.000 0.806 151 R N 4.792 125.285 120.500 -0.011 0.000 2.308 151 R HA 0.117 4.457 4.340 0.000 0.000 0.325 151 R C -0.603 175.691 176.300 -0.011 0.000 1.161 151 R CA -0.120 55.974 56.100 -0.011 0.000 1.022 151 R CB 0.005 30.301 30.300 -0.007 0.000 1.091 151 R HN 0.354 nan 8.270 nan 0.000 0.497 152 R N 5.576 126.067 120.500 -0.016 0.000 2.505 152 R HA 0.256 4.596 4.340 0.000 0.000 0.284 152 R C -1.965 174.319 176.300 -0.028 0.000 1.324 152 R CA -1.855 54.233 56.100 -0.020 0.000 1.432 152 R CB 1.184 31.471 30.300 -0.022 0.000 1.107 152 R HN 0.426 nan 8.270 nan 0.000 0.587 153 P HA -0.081 nan 4.420 nan 0.000 0.219 153 P C 0.450 177.724 177.300 -0.044 0.000 1.150 153 P CA 0.180 63.263 63.100 -0.029 0.000 0.814 153 P CB 0.329 32.017 31.700 -0.020 0.000 0.787 154 L N 1.190 122.382 121.223 -0.051 0.000 2.600 154 L HA 0.050 4.390 4.340 0.000 0.000 0.278 154 L C 1.265 178.069 176.870 -0.109 0.000 1.139 154 L CA 0.550 55.343 54.840 -0.079 0.000 0.933 154 L CB -0.201 41.812 42.059 -0.077 0.000 1.266 154 L HN -0.131 nan 8.230 nan 0.000 0.471 155 R N 3.242 123.671 120.500 -0.119 0.000 2.265 155 R HA 0.166 4.506 4.340 0.000 0.000 0.194 155 R C 0.079 176.252 176.300 -0.212 0.000 0.931 155 R CA 0.098 56.114 56.100 -0.138 0.000 1.032 155 R CB 0.409 30.650 30.300 -0.098 0.000 0.980 155 R HN 0.490 nan 8.270 nan 0.000 0.497 156 K N 0.758 121.017 120.400 -0.236 0.000 2.557 156 K HA 0.318 4.638 4.320 0.000 0.000 0.261 156 K C -1.869 174.533 176.600 -0.330 0.000 0.932 156 K CA -0.552 55.545 56.287 -0.317 0.000 0.829 156 K CB 2.150 34.520 32.500 -0.217 0.000 1.358 156 K HN -0.117 nan 8.250 nan 0.000 0.430 157 M N 4.560 123.880 119.600 -0.467 0.000 2.259 157 M HA 0.393 4.873 4.480 0.000 0.000 0.304 157 M C -1.734 174.305 176.300 -0.435 0.000 1.019 157 M CA -0.762 54.277 55.300 -0.435 0.000 0.922 157 M CB 1.933 34.238 32.600 -0.491 0.000 1.600 157 M HN 0.332 nan 8.290 nan 0.000 0.433 158 V N 5.709 125.408 119.914 -0.357 0.000 2.383 158 V HA 0.421 4.541 4.120 0.000 0.000 0.275 158 V C -0.790 175.099 176.094 -0.341 0.000 1.036 158 V CA -0.294 61.845 62.300 -0.268 0.000 0.889 158 V CB 0.881 32.607 31.823 -0.161 0.000 0.985 158 V HN 0.669 nan 8.190 nan 0.000 0.459 159 F N 3.234 123.159 119.950 -0.042 0.000 2.408 159 F HA 0.423 4.950 4.527 0.000 0.000 0.344 159 F C 0.538 176.231 175.800 -0.177 0.000 1.112 159 F CA -0.759 57.182 58.000 -0.099 0.000 1.096 159 F CB 1.074 40.051 39.000 -0.039 0.000 1.129 159 F HN 0.438 nan 8.300 nan 0.000 0.486 160 N N 1.624 120.252 118.700 -0.121 0.000 2.499 160 N HA 0.536 5.276 4.740 0.000 0.000 0.281 160 N C -1.359 174.133 175.510 -0.031 0.000 1.098 160 N CA -0.400 52.523 53.050 -0.212 0.000 0.979 160 N CB 1.134 39.229 38.487 -0.654 0.000 1.121 160 N HN 0.394 nan 8.380 nan 0.000 0.466 161 V N 2.240 122.160 119.914 0.011 0.000 2.555 161 V HA 0.572 4.692 4.120 0.000 0.000 0.302 161 V C -1.923 174.209 176.094 0.064 0.000 1.038 161 V CA -1.845 60.478 62.300 0.038 0.000 0.887 161 V CB 1.676 33.517 31.823 0.030 0.000 0.991 161 V HN 0.579 nan 8.190 nan 0.000 0.434 162 P HA -0.150 nan 4.420 nan 0.000 0.218 162 P C 0.719 178.065 177.300 0.075 0.000 1.165 162 P CA 2.614 65.766 63.100 0.087 0.000 0.922 162 P CB -0.051 31.693 31.700 0.073 0.000 0.794 163 T N -5.984 108.603 114.554 0.056 0.000 2.838 163 T HA 0.400 4.751 4.350 0.000 0.000 0.292 163 T C 0.773 175.497 174.700 0.039 0.000 1.113 163 T CA -1.009 61.120 62.100 0.048 0.000 1.008 163 T CB 1.423 70.315 68.868 0.040 0.000 1.259 163 T HN -0.149 nan 8.240 nan 0.000 0.520 164 R N -0.105 120.415 120.500 0.034 0.000 2.341 164 R HA 0.062 4.402 4.340 0.000 0.000 0.213 164 R C 2.082 178.395 176.300 0.022 0.000 1.082 164 R CA 0.417 56.533 56.100 0.028 0.000 1.017 164 R CB -0.120 30.194 30.300 0.025 0.000 0.860 164 R HN 0.440 nan 8.270 nan 0.000 0.473 165 R N 0.529 121.043 120.500 0.022 0.000 2.236 165 R HA -0.048 4.292 4.340 0.000 0.000 0.208 165 R C 0.706 177.016 176.300 0.016 0.000 1.036 165 R CA 0.838 56.947 56.100 0.016 0.000 1.001 165 R CB 0.280 30.589 30.300 0.016 0.000 0.896 165 R HN 0.173 nan 8.270 nan 0.000 0.464 166 E N 0.151 120.363 120.200 0.021 0.000 2.481 166 E HA 0.104 4.454 4.350 0.000 0.000 0.198 166 E C 1.587 178.199 176.600 0.019 0.000 1.027 166 E CA -0.038 56.375 56.400 0.021 0.000 0.900 166 E CB 0.152 29.867 29.700 0.025 0.000 0.993 166 E HN 0.148 nan 8.360 nan 0.000 0.482 167 L N 0.094 121.328 121.223 0.019 0.000 2.017 167 L HA -0.191 4.149 4.340 0.000 0.000 0.208 167 L C 2.025 178.903 176.870 0.013 0.000 1.073 167 L CA 1.503 56.354 54.840 0.018 0.000 0.745 167 L CB -0.578 41.492 42.059 0.018 0.000 0.894 167 L HN 0.165 nan 8.230 nan 0.000 0.432 168 T N -0.845 113.715 114.554 0.010 0.000 2.777 168 T HA -0.163 4.187 4.350 0.000 0.000 0.266 168 T C 2.103 176.808 174.700 0.009 0.000 1.040 168 T CA 1.623 63.726 62.100 0.005 0.000 1.141 168 T CB -0.209 68.659 68.868 0.000 0.000 0.868 168 T HN 0.540 nan 8.240 nan 0.000 0.444 169 S N 1.105 116.817 115.700 0.021 0.000 2.423 169 S HA 0.024 4.495 4.470 0.000 0.000 0.231 169 S C 2.345 176.984 174.600 0.065 0.000 1.014 169 S CA 1.151 59.390 58.200 0.064 0.000 0.965 169 S CB -0.833 62.406 63.200 0.065 0.000 0.785 169 S HN 0.499 nan 8.310 nan 0.000 0.495 170 G N 1.398 110.206 108.800 0.014 0.000 2.408 170 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 170 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 170 G C 1.394 176.274 174.900 -0.033 0.000 1.150 170 G CA 0.630 45.717 45.100 -0.021 0.000 0.776 170 G HN 0.651 nan 8.290 nan 0.000 0.542 171 E N 0.218 120.408 120.200 -0.016 0.000 2.072 171 E HA -0.048 4.302 4.350 0.000 0.000 0.191 171 E C 2.721 179.272 176.600 -0.082 0.000 0.985 171 E CA 0.453 56.838 56.400 -0.026 0.000 0.801 171 E CB -0.083 29.612 29.700 -0.009 0.000 0.750 171 E HN 0.308 nan 8.360 nan 0.000 0.452 172 R N 0.605 121.048 120.500 -0.095 0.000 2.092 172 R HA -0.061 4.279 4.340 0.000 0.000 0.231 172 R C 2.378 178.471 176.300 -0.345 0.000 1.119 172 R CA 1.024 56.981 56.100 -0.237 0.000 0.970 172 R CB -0.268 29.949 30.300 -0.139 0.000 0.864 172 R HN 0.104 nan 8.270 nan 0.000 0.440 173 A N 1.228 123.925 122.820 -0.204 0.000 1.908 173 A HA -0.163 4.157 4.320 0.000 0.000 0.218 173 A C 2.128 179.495 177.584 -0.362 0.000 1.181 173 A CA 1.306 53.026 52.037 -0.528 0.000 0.627 173 A CB -0.471 18.170 19.000 -0.599 0.000 0.818 173 A HN 0.190 nan 8.150 nan 0.000 0.445 174 I N -0.727 119.714 120.570 -0.216 0.000 2.252 174 I HA -0.279 3.891 4.170 0.000 0.000 0.245 174 I C 2.812 178.875 176.117 -0.089 0.000 1.102 174 I CA 1.685 62.907 61.300 -0.131 0.000 1.385 174 I CB -0.297 37.699 38.000 -0.006 0.000 1.064 174 I HN 0.555 nan 8.210 nan 0.000 0.414 175 Q N 0.631 120.366 119.800 -0.109 0.000 2.050 175 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 175 Q C 2.115 178.135 176.000 0.032 0.000 0.980 175 Q CA 1.877 57.653 55.803 -0.045 0.000 0.840 175 Q CB -0.133 28.562 28.738 -0.071 0.000 0.898 175 Q HN 0.623 nan 8.270 nan 0.000 0.424 176 H N -1.432 117.592 119.070 -0.077 0.000 2.357 176 H HA -0.032 4.524 4.556 0.000 0.000 0.301 176 H C 2.036 177.288 175.328 -0.127 0.000 1.082 176 H CA 0.397 56.377 56.048 -0.112 0.000 1.342 176 H CB -0.077 29.597 29.762 -0.146 0.000 1.389 176 H HN 0.474 nan 8.280 nan 0.000 0.511 177 G N 0.917 109.689 108.800 -0.047 0.000 2.442 177 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 177 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 177 G C 1.643 176.513 174.900 -0.049 0.000 1.141 177 G CA 0.621 45.662 45.100 -0.099 0.000 0.763 177 G HN 0.213 nan 8.290 nan 0.000 0.554 178 L N 0.410 121.623 121.223 -0.017 0.000 2.109 178 L HA 0.033 4.374 4.340 0.000 0.000 0.207 178 L C 3.369 180.266 176.870 0.046 0.000 1.086 178 L CA 0.877 55.742 54.840 0.043 0.000 0.760 178 L CB -0.332 41.779 42.059 0.087 0.000 0.910 178 L HN 0.304 nan 8.230 nan 0.000 0.437 179 A N 0.290 123.128 122.820 0.029 0.000 1.898 179 A HA -0.130 4.190 4.320 0.000 0.000 0.216 179 A C 2.195 179.771 177.584 -0.014 0.000 1.181 179 A CA 1.296 53.336 52.037 0.006 0.000 0.620 179 A CB -0.536 18.456 19.000 -0.012 0.000 0.819 179 A HN 0.325 nan 8.150 nan 0.000 0.442 180 I N -0.260 120.300 120.570 -0.017 0.000 2.252 180 I HA -0.229 3.941 4.170 0.000 0.000 0.245 180 I C 2.922 179.042 176.117 0.006 0.000 1.102 180 I CA 0.961 62.249 61.300 -0.019 0.000 1.385 180 I CB -0.309 37.678 38.000 -0.023 0.000 1.064 180 I HN 0.339 nan 8.210 nan 0.000 0.414 181 A N 0.743 123.574 122.820 0.018 0.000 1.972 181 A HA -0.140 4.180 4.320 0.000 0.000 0.219 181 A C 2.492 180.118 177.584 0.071 0.000 1.169 181 A CA 1.820 53.883 52.037 0.044 0.000 0.635 181 A CB -0.647 18.389 19.000 0.060 0.000 0.810 181 A HN 0.443 nan 8.150 nan 0.000 0.446 182 A N -0.619 122.243 122.820 0.069 0.000 1.929 182 A HA 0.237 4.557 4.320 0.000 0.000 0.216 182 A C 2.351 179.986 177.584 0.085 0.000 1.176 182 A CA 1.613 53.705 52.037 0.092 0.000 0.628 182 A CB -1.169 17.883 19.000 0.088 0.000 0.816 182 A HN 0.642 nan 8.150 nan 0.000 0.444 183 G N 0.175 108.998 108.800 0.038 0.000 2.404 183 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 183 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 183 G C 1.527 176.466 174.900 0.064 0.000 1.174 183 G CA 1.090 46.207 45.100 0.028 0.000 0.780 183 G HN 0.442 nan 8.290 nan 0.000 0.537 184 I N 0.559 121.153 120.570 0.041 0.000 2.163 184 I HA -0.183 3.987 4.170 0.000 0.000 0.243 184 I C 2.727 178.859 176.117 0.025 0.000 1.085 184 I CA 1.599 62.911 61.300 0.021 0.000 1.347 184 I CB -0.154 37.845 38.000 -0.002 0.000 1.044 184 I HN 0.170 nan 8.210 nan 0.000 0.408 185 K N 1.290 121.734 120.400 0.073 0.000 2.057 185 K HA -0.189 4.131 4.320 0.000 0.000 0.207 185 K C 2.169 178.887 176.600 0.197 0.000 1.049 185 K CA 1.510 57.880 56.287 0.139 0.000 0.931 185 K CB -0.088 32.554 32.500 0.236 0.000 0.714 185 K HN 0.296 nan 8.250 nan 0.000 0.440 186 A N 1.047 123.989 122.820 0.204 0.000 1.898 186 A HA -0.046 4.274 4.320 0.000 0.000 0.216 186 A C 2.320 180.032 177.584 0.214 0.000 1.181 186 A CA 1.670 53.863 52.037 0.260 0.000 0.620 186 A CB -0.712 18.524 19.000 0.394 0.000 0.819 186 A HN 0.478 nan 8.150 nan 0.000 0.442 187 A N 0.062 122.987 122.820 0.175 0.000 1.933 187 A HA -0.162 4.158 4.320 0.000 0.000 0.218 187 A C 2.097 179.727 177.584 0.077 0.000 1.175 187 A CA 1.745 53.859 52.037 0.129 0.000 0.628 187 A CB -0.401 18.655 19.000 0.093 0.000 0.814 187 A HN 0.552 nan 8.150 nan 0.000 0.444 188 K N -0.393 120.022 120.400 0.024 0.000 2.097 188 K HA -0.123 4.197 4.320 0.000 0.000 0.205 188 K C 1.380 178.026 176.600 0.077 0.000 1.050 188 K CA 1.339 57.593 56.287 -0.054 0.000 0.938 188 K CB -0.267 32.005 32.500 -0.381 0.000 0.718 188 K HN 0.385 nan 8.250 nan 0.000 0.442 189 D N 1.336 121.879 120.400 0.239 0.000 2.117 189 D HA -0.117 4.524 4.640 0.000 0.000 0.197 189 D C 2.020 178.448 176.300 0.213 0.000 0.987 189 D CA 0.947 55.164 54.000 0.362 0.000 0.829 189 D CB -0.231 40.826 40.800 0.429 0.000 0.961 189 D HN 0.102 nan 8.370 nan 0.000 0.460 190 L N 0.521 121.837 121.223 0.155 0.000 2.046 190 L HA -0.075 4.265 4.340 0.000 0.000 0.208 190 L C 2.577 179.490 176.870 0.072 0.000 1.077 190 L CA 1.437 56.348 54.840 0.119 0.000 0.747 190 L CB -0.755 41.340 42.059 0.061 0.000 0.896 190 L HN 0.095 nan 8.230 nan 0.000 0.432 191 G N -0.247 108.605 108.800 0.087 0.000 2.418 191 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 191 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 191 G C 1.390 176.354 174.900 0.107 0.000 1.158 191 G CA 0.574 45.771 45.100 0.162 0.000 0.771 191 G HN 0.301 nan 8.290 nan 0.000 0.545 192 N N 0.079 118.756 118.700 -0.038 0.000 2.244 192 N HA 0.012 4.752 4.740 0.000 0.000 0.183 192 N C 1.173 176.402 175.510 -0.468 0.000 1.016 192 N CA 0.288 53.114 53.050 -0.373 0.000 0.866 192 N CB -0.191 37.702 38.487 -0.990 0.000 0.980 192 N HN 0.163 nan 8.380 nan 0.000 0.430 193 M N 2.260 121.730 119.600 -0.216 0.000 2.250 193 M HA 0.051 4.531 4.480 0.000 0.000 0.337 193 M C -2.029 174.184 176.300 -0.145 0.000 1.161 193 M CA -1.280 54.000 55.300 -0.033 0.000 1.088 193 M CB -0.185 32.399 32.600 -0.026 0.000 1.639 193 M HN -0.038 nan 8.290 nan 0.000 0.447 194 P HA 0.210 nan 4.420 nan 0.000 0.274 194 P C -2.321 174.879 177.300 -0.166 0.000 1.231 194 P CA -1.309 61.695 63.100 -0.159 0.000 0.790 194 P CB -0.194 31.435 31.700 -0.118 0.000 0.951 195 P HA -0.154 nan 4.420 nan 0.000 0.226 195 P C 1.285 178.505 177.300 -0.133 0.000 1.146 195 P CA 1.171 64.202 63.100 -0.115 0.000 0.773 195 P CB -0.184 31.440 31.700 -0.128 0.000 0.772 196 N N -0.486 118.118 118.700 -0.160 0.000 2.188 196 N HA -0.067 4.673 4.740 0.000 0.000 0.184 196 N C 1.396 176.825 175.510 -0.136 0.000 1.018 196 N CA 1.308 54.274 53.050 -0.140 0.000 0.858 196 N CB -0.311 38.094 38.487 -0.137 0.000 0.989 196 N HN 0.156 nan 8.380 nan 0.000 0.426 197 I N -1.806 118.649 120.570 -0.191 0.000 3.673 197 I HA 0.145 4.315 4.170 0.000 0.000 0.281 197 I C 0.360 176.192 176.117 -0.474 0.000 1.182 197 I CA -0.074 61.050 61.300 -0.294 0.000 1.391 197 I CB 0.302 38.109 38.000 -0.322 0.000 1.383 197 I HN -0.000 nan 8.210 nan 0.000 0.456 198 C N 4.262 123.303 119.300 -0.432 0.000 2.305 198 C HA 0.289 4.749 4.460 0.000 0.000 0.378 198 C C 0.381 175.334 174.990 -0.060 0.000 1.047 198 C CA -0.633 58.186 59.018 -0.331 0.000 1.385 198 C CB -2.547 25.077 27.740 -0.193 0.000 1.825 198 C HN 0.432 nan 8.230 nan 0.000 0.508 199 N N 3.135 121.855 118.700 0.033 0.000 2.815 199 N HA 0.616 5.356 4.740 0.000 0.000 0.315 199 N C 0.786 176.366 175.510 0.118 0.000 1.320 199 N CA -0.203 52.887 53.050 0.066 0.000 0.846 199 N CB 0.584 39.098 38.487 0.044 0.000 1.344 199 N HN 0.261 nan 8.380 nan 0.000 0.593 200 A N -0.501 122.376 122.820 0.094 0.000 1.948 200 A HA -0.059 4.261 4.320 0.000 0.000 0.220 200 A C 2.045 179.686 177.584 0.095 0.000 1.177 200 A CA 2.273 54.367 52.037 0.096 0.000 0.636 200 A CB -1.596 17.457 19.000 0.088 0.000 0.815 200 A HN 0.834 nan 8.150 nan 0.000 0.449 201 A N -2.048 120.829 122.820 0.096 0.000 1.968 201 A HA -0.005 4.315 4.320 0.000 0.000 0.217 201 A C 2.072 179.720 177.584 0.107 0.000 1.169 201 A CA 1.434 53.521 52.037 0.083 0.000 0.638 201 A CB -0.631 18.412 19.000 0.072 0.000 0.812 201 A HN 0.695 nan 8.150 nan 0.000 0.446 202 Y N 0.494 120.798 120.300 0.006 0.000 2.220 202 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 202 Y C 1.908 177.800 175.900 -0.013 0.000 1.129 202 Y CA 1.604 59.703 58.100 -0.003 0.000 1.161 202 Y CB -0.204 38.252 38.460 -0.007 0.000 0.997 202 Y HN 0.208 nan 8.280 nan 0.000 0.522 203 L N -0.446 120.827 121.223 0.084 0.000 2.046 203 L HA -0.236 4.104 4.340 0.000 0.000 0.208 203 L C 2.760 179.612 176.870 -0.031 0.000 1.077 203 L CA 1.174 56.009 54.840 -0.008 0.000 0.747 203 L CB -1.011 41.088 42.059 0.067 0.000 0.896 203 L HN 0.332 nan 8.230 nan 0.000 0.432 204 A N -0.760 122.064 122.820 0.007 0.000 1.877 204 A HA -0.252 4.068 4.320 0.000 0.000 0.216 204 A C 2.553 180.125 177.584 -0.020 0.000 1.186 204 A CA 2.085 54.131 52.037 0.014 0.000 0.620 204 A CB -0.785 18.230 19.000 0.024 0.000 0.822 204 A HN 0.373 nan 8.150 nan 0.000 0.443 205 S N -0.957 114.701 115.700 -0.071 0.000 2.370 205 S HA -0.224 4.247 4.470 0.000 0.000 0.226 205 S C 2.170 176.692 174.600 -0.130 0.000 1.033 205 S CA 1.745 59.883 58.200 -0.104 0.000 1.011 205 S CB -0.390 62.720 63.200 -0.151 0.000 0.852 205 S HN 0.592 nan 8.310 nan 0.000 0.457 206 Q N 0.596 120.253 119.800 -0.239 0.000 2.119 206 Q HA 0.072 4.412 4.340 0.000 0.000 0.201 206 Q C 2.517 178.573 176.000 0.094 0.000 0.972 206 Q CA 1.366 57.055 55.803 -0.190 0.000 0.847 206 Q CB -0.859 27.596 28.738 -0.473 0.000 0.903 206 Q HN 0.680 nan 8.270 nan 0.000 0.433 207 A N 1.195 124.079 122.820 0.106 0.000 1.969 207 A HA -0.161 4.159 4.320 0.000 0.000 0.218 207 A C 2.146 179.811 177.584 0.135 0.000 1.169 207 A CA 1.095 53.255 52.037 0.204 0.000 0.635 207 A CB -0.313 18.776 19.000 0.148 0.000 0.810 207 A HN 0.218 nan 8.150 nan 0.000 0.445 208 R N -0.848 119.697 120.500 0.076 0.000 2.090 208 R HA -0.067 4.273 4.340 0.000 0.000 0.228 208 R C 2.366 178.708 176.300 0.070 0.000 1.110 208 R CA 1.347 57.484 56.100 0.062 0.000 0.973 208 R CB -0.244 30.076 30.300 0.034 0.000 0.869 208 R HN 0.662 nan 8.270 nan 0.000 0.440 209 Q N 0.446 120.287 119.800 0.068 0.000 2.119 209 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 209 Q C 2.086 178.163 176.000 0.128 0.000 0.972 209 Q CA 1.035 56.882 55.803 0.074 0.000 0.847 209 Q CB -0.065 28.703 28.738 0.051 0.000 0.903 209 Q HN 0.171 nan 8.270 nan 0.000 0.433 210 L N 0.426 121.767 121.223 0.196 0.000 2.083 210 L HA -0.133 4.207 4.340 0.000 0.000 0.209 210 L C 2.120 179.124 176.870 0.222 0.000 1.083 210 L CA 1.840 56.825 54.840 0.241 0.000 0.752 210 L CB -0.486 41.671 42.059 0.163 0.000 0.899 210 L HN 0.123 nan 8.230 nan 0.000 0.433 211 A N -0.978 121.931 122.820 0.149 0.000 1.969 211 A HA -0.183 4.137 4.320 0.000 0.000 0.218 211 A C 1.935 179.579 177.584 0.099 0.000 1.169 211 A CA 1.707 53.819 52.037 0.126 0.000 0.635 211 A CB -0.683 18.371 19.000 0.090 0.000 0.810 211 A HN 0.503 nan 8.150 nan 0.000 0.445 212 D N -0.096 120.347 120.400 0.072 0.000 2.117 212 D HA -0.067 4.573 4.640 0.000 0.000 0.198 212 D C 2.203 178.501 176.300 -0.004 0.000 0.982 212 D CA 1.609 55.629 54.000 0.033 0.000 0.828 212 D CB -0.346 40.467 40.800 0.022 0.000 0.967 212 D HN 0.359 nan 8.370 nan 0.000 0.464 213 S N -0.707 114.980 115.700 -0.021 0.000 2.406 213 S HA -0.096 4.375 4.470 0.000 0.000 0.228 213 S C 0.394 174.732 174.600 -0.437 0.000 1.020 213 S CA 0.610 58.677 58.200 -0.223 0.000 0.965 213 S CB -0.032 63.008 63.200 -0.266 0.000 0.798 213 S HN 0.316 nan 8.310 nan 0.000 0.488 214 Y N 0.865 121.185 120.300 0.033 0.000 2.480 214 Y HA 0.267 4.817 4.550 0.000 0.000 0.356 214 Y C 1.364 177.292 175.900 0.047 0.000 0.922 214 Y CA -0.783 57.342 58.100 0.041 0.000 1.146 214 Y CB -0.013 38.473 38.460 0.044 0.000 1.185 214 Y HN 0.169 nan 8.280 nan 0.000 0.624 215 S N -1.318 114.448 115.700 0.110 0.000 2.507 215 S HA -0.186 4.284 4.470 0.000 0.000 0.235 215 S C 2.010 176.652 174.600 0.070 0.000 0.988 215 S CA 0.841 59.088 58.200 0.079 0.000 0.944 215 S CB 0.110 63.333 63.200 0.038 0.000 0.762 215 S HN 0.580 nan 8.310 nan 0.000 0.526 216 K N 1.869 122.320 120.400 0.085 0.000 2.032 216 K HA -0.079 4.241 4.320 0.000 0.000 0.209 216 K C 0.777 177.393 176.600 0.027 0.000 1.048 216 K CA 1.580 57.900 56.287 0.056 0.000 0.927 216 K CB -0.119 32.422 32.500 0.069 0.000 0.712 216 K HN 0.384 nan 8.250 nan 0.000 0.441 217 N N -0.331 118.395 118.700 0.044 0.000 2.159 217 N HA 0.085 4.825 4.740 0.000 0.000 0.217 217 N C -1.034 174.455 175.510 -0.034 0.000 1.223 217 N CA 0.002 53.007 53.050 -0.075 0.000 0.896 217 N CB 1.627 39.953 38.487 -0.269 0.000 1.064 217 N HN -0.109 nan 8.380 nan 0.000 0.518 218 V N 2.265 122.229 119.914 0.084 0.000 2.398 218 V HA 0.512 4.632 4.120 0.000 0.000 0.286 218 V C -0.046 176.089 176.094 0.067 0.000 1.026 218 V CA -0.527 61.835 62.300 0.104 0.000 0.868 218 V CB 2.049 33.971 31.823 0.166 0.000 0.982 218 V HN -0.028 nan 8.190 nan 0.000 0.443 219 I N 3.471 124.069 120.570 0.047 0.000 2.466 219 I HA 0.436 4.606 4.170 0.000 0.000 0.289 219 I C -0.106 176.041 176.117 0.050 0.000 1.026 219 I CA -0.192 61.134 61.300 0.043 0.000 1.078 219 I CB 2.442 40.459 38.000 0.029 0.000 1.249 219 I HN 0.494 nan 8.210 nan 0.000 0.429 220 T N 6.044 120.633 114.554 0.059 0.000 2.859 220 T HA 0.608 4.958 4.350 0.000 0.000 0.281 220 T C -0.357 174.382 174.700 0.065 0.000 1.005 220 T CA -0.651 61.488 62.100 0.065 0.000 1.025 220 T CB 1.294 70.205 68.868 0.071 0.000 0.977 220 T HN 0.470 nan 8.240 nan 0.000 0.458 221 R N 1.278 121.823 120.500 0.075 0.000 2.686 221 R HA 0.718 5.058 4.340 0.000 0.000 0.283 221 R C -1.532 174.808 176.300 0.066 0.000 0.978 221 R CA -0.842 55.304 56.100 0.077 0.000 0.897 221 R CB 2.228 32.594 30.300 0.110 0.000 1.192 221 R HN 0.342 nan 8.270 nan 0.000 0.457 222 V N 4.077 124.018 119.914 0.045 0.000 2.444 222 V HA 0.404 4.524 4.120 0.000 0.000 0.294 222 V C -0.668 175.425 176.094 -0.002 0.000 1.022 222 V CA -0.794 61.520 62.300 0.023 0.000 0.850 222 V CB 1.693 33.529 31.823 0.022 0.000 0.992 222 V HN 0.519 nan 8.190 nan 0.000 0.426 223 I N 4.483 125.028 120.570 -0.043 0.000 2.312 223 I HA 0.634 4.805 4.170 0.000 0.000 0.290 223 I C 0.915 176.963 176.117 -0.115 0.000 1.008 223 I CA 0.352 61.600 61.300 -0.087 0.000 1.226 223 I CB 1.333 39.226 38.000 -0.179 0.000 1.371 223 I HN 0.683 nan 8.210 nan 0.000 0.468 224 G N 4.122 112.869 108.800 -0.089 0.000 2.532 224 G HA2 0.299 4.259 3.960 0.000 0.000 0.291 224 G HA3 0.299 4.259 3.960 0.000 0.000 0.291 224 G C 0.580 175.403 174.900 -0.128 0.000 1.349 224 G CA -0.280 44.764 45.100 -0.093 0.000 1.038 224 G HN 0.627 nan 8.290 nan 0.000 0.518 225 E N -1.010 119.126 120.200 -0.106 0.000 2.077 225 E HA -0.191 4.159 4.350 0.000 0.000 0.193 225 E C 2.375 178.929 176.600 -0.077 0.000 0.989 225 E CA 1.245 57.579 56.400 -0.110 0.000 0.800 225 E CB 0.053 29.710 29.700 -0.072 0.000 0.746 225 E HN 0.446 nan 8.360 nan 0.000 0.452 226 Q N 1.250 121.021 119.800 -0.049 0.000 2.050 226 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 226 Q C 1.855 177.834 176.000 -0.034 0.000 0.980 226 Q CA 1.804 57.590 55.803 -0.029 0.000 0.840 226 Q CB -0.086 28.642 28.738 -0.016 0.000 0.898 226 Q HN 0.277 nan 8.270 nan 0.000 0.424 227 Q N -0.921 118.850 119.800 -0.047 0.000 2.119 227 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 227 Q C 2.131 178.088 176.000 -0.072 0.000 0.972 227 Q CA 1.595 57.371 55.803 -0.044 0.000 0.847 227 Q CB -0.126 28.588 28.738 -0.039 0.000 0.903 227 Q HN 0.434 nan 8.270 nan 0.000 0.433 228 M N 0.318 119.840 119.600 -0.129 0.000 2.159 228 M HA -0.194 4.286 4.480 0.000 0.000 0.263 228 M C 2.219 178.436 176.300 -0.138 0.000 1.063 228 M CA 1.371 56.562 55.300 -0.181 0.000 1.110 228 M CB -0.195 32.227 32.600 -0.296 0.000 1.374 228 M HN 0.065 nan 8.290 nan 0.000 0.411 229 K N 0.777 121.132 120.400 -0.076 0.000 2.025 229 K HA -0.165 4.155 4.320 0.000 0.000 0.207 229 K C 1.640 178.238 176.600 -0.003 0.000 1.049 229 K CA 1.489 57.773 56.287 -0.007 0.000 0.933 229 K CB 0.043 32.571 32.500 0.046 0.000 0.714 229 K HN 0.359 nan 8.250 nan 0.000 0.438 230 E N 0.484 120.679 120.200 -0.008 0.000 2.153 230 E HA -0.169 4.181 4.350 0.000 0.000 0.194 230 E C 1.847 178.439 176.600 -0.012 0.000 0.988 230 E CA 0.956 57.358 56.400 0.004 0.000 0.811 230 E CB -0.002 29.701 29.700 0.005 0.000 0.746 230 E HN 0.307 nan 8.360 nan 0.000 0.466 231 L N -0.487 120.713 121.223 -0.037 0.000 2.478 231 L HA 0.083 4.423 4.340 0.000 0.000 0.223 231 L C 1.353 178.167 176.870 -0.093 0.000 1.140 231 L CA 0.437 55.260 54.840 -0.028 0.000 0.842 231 L CB -0.015 42.057 42.059 0.021 0.000 0.953 231 L HN 0.309 nan 8.230 nan 0.000 0.452 232 G N 0.038 108.701 108.800 -0.228 0.000 2.137 232 G HA2 -0.308 3.652 3.960 0.000 0.000 0.237 232 G HA3 -0.308 3.652 3.960 0.000 0.000 0.237 232 G C 0.391 174.937 174.900 -0.591 0.000 1.002 232 G CA -0.070 44.739 45.100 -0.484 0.000 0.702 232 G HN 0.292 nan 8.290 nan 0.000 0.515 233 M N 1.515 120.863 119.600 -0.420 0.000 3.607 233 M HA 0.240 4.720 4.480 0.000 0.000 0.206 233 M C 1.482 177.680 176.300 -0.171 0.000 1.314 233 M CA -0.315 54.861 55.300 -0.207 0.000 1.526 233 M CB -0.220 32.297 32.600 -0.137 0.000 1.101 233 M HN 0.239 nan 8.290 nan 0.000 0.539 234 H N -1.209 117.885 119.070 0.040 0.000 2.457 234 H HA -0.056 4.500 4.556 0.000 0.000 0.294 234 H C 2.286 177.641 175.328 0.045 0.000 1.064 234 H CA 1.191 57.259 56.048 0.034 0.000 1.330 234 H CB -0.047 29.740 29.762 0.042 0.000 1.395 234 H HN 0.465 nan 8.280 nan 0.000 0.541 235 S N 0.233 116.025 115.700 0.154 0.000 2.355 235 S HA -0.169 4.301 4.470 0.000 0.000 0.222 235 S C 2.063 176.712 174.600 0.082 0.000 1.031 235 S CA 0.637 58.904 58.200 0.113 0.000 0.993 235 S CB -0.347 62.910 63.200 0.095 0.000 0.859 235 S HN 0.402 nan 8.310 nan 0.000 0.453 236 Y N 2.076 122.340 120.300 -0.061 0.000 2.200 236 Y HA 0.069 4.619 4.550 0.000 0.000 0.290 236 Y C 1.903 177.742 175.900 -0.101 0.000 1.137 236 Y CA 1.142 59.188 58.100 -0.089 0.000 1.163 236 Y CB -0.896 37.517 38.460 -0.078 0.000 0.988 236 Y HN 0.259 nan 8.280 nan 0.000 0.518 237 L N -0.285 120.997 121.223 0.099 0.000 2.042 237 L HA -0.244 4.096 4.340 0.000 0.000 0.210 237 L C 2.774 179.634 176.870 -0.017 0.000 1.076 237 L CA 1.365 56.214 54.840 0.015 0.000 0.749 237 L CB -0.981 41.093 42.059 0.025 0.000 0.893 237 L HN 0.248 nan 8.230 nan 0.000 0.432 238 A N -0.460 122.333 122.820 -0.045 0.000 1.940 238 A HA -0.165 4.155 4.320 0.000 0.000 0.219 238 A C 2.324 179.586 177.584 -0.536 0.000 1.176 238 A CA 1.848 53.784 52.037 -0.169 0.000 0.631 238 A CB -0.847 18.107 19.000 -0.076 0.000 0.814 238 A HN 0.217 nan 8.150 nan 0.000 0.446 239 V N -0.333 119.223 119.914 -0.598 0.000 2.407 239 V HA -0.183 3.937 4.120 0.000 0.000 0.248 239 V C 2.640 178.557 176.094 -0.294 0.000 1.055 239 V CA 2.012 63.882 62.300 -0.718 0.000 1.049 239 V CB -1.167 30.441 31.823 -0.358 0.000 0.662 239 V HN 0.630 nan 8.190 nan 0.000 0.455 240 G N -2.033 106.700 108.800 -0.112 0.000 2.712 240 G HA2 -0.123 3.837 3.960 0.000 0.000 0.212 240 G HA3 -0.123 3.837 3.960 0.000 0.000 0.212 240 G C 1.338 176.232 174.900 -0.010 0.000 1.142 240 G CA 0.297 45.388 45.100 -0.016 0.000 0.789 240 G HN 0.476 nan 8.290 nan 0.000 0.535 241 Q N 0.067 119.848 119.800 -0.033 0.000 2.103 241 Q HA -0.190 4.150 4.340 0.000 0.000 0.213 241 Q C 2.627 178.647 176.000 0.034 0.000 1.008 241 Q CA 1.819 57.626 55.803 0.006 0.000 0.879 241 Q CB -0.439 28.311 28.738 0.020 0.000 0.946 241 Q HN 0.447 nan 8.270 nan 0.000 0.413 242 G N -0.483 108.351 108.800 0.057 0.000 2.598 242 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 242 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 242 G C 0.414 175.346 174.900 0.054 0.000 1.131 242 G CA 0.458 45.599 45.100 0.068 0.000 0.785 242 G HN 0.274 nan 8.290 nan 0.000 0.539 243 S N -0.435 115.294 115.700 0.047 0.000 2.541 243 S HA 0.247 4.717 4.470 0.000 0.000 0.283 243 S C 1.482 176.100 174.600 0.031 0.000 1.196 243 S CA -0.041 58.185 58.200 0.044 0.000 1.062 243 S CB 1.509 64.740 63.200 0.052 0.000 1.009 243 S HN 0.489 nan 8.310 nan 0.000 0.502 244 Q N 3.253 123.068 119.800 0.025 0.000 2.297 244 Q HA -0.005 4.335 4.340 0.000 0.000 0.204 244 Q C -0.002 176.008 176.000 0.018 0.000 0.962 244 Q CA 0.891 56.705 55.803 0.018 0.000 0.879 244 Q CB -0.469 28.276 28.738 0.011 0.000 0.947 244 Q HN 0.729 nan 8.270 nan 0.000 0.462 245 N N 2.083 120.798 118.700 0.025 0.000 2.497 245 N HA 0.005 4.745 4.740 0.000 0.000 0.268 245 N C -0.881 174.645 175.510 0.027 0.000 1.171 245 N CA -0.183 52.883 53.050 0.028 0.000 0.948 245 N CB 0.650 39.160 38.487 0.038 0.000 1.069 245 N HN 0.269 nan 8.380 nan 0.000 0.460 246 E N 1.078 121.291 120.200 0.022 0.000 2.373 246 E HA 0.045 4.395 4.350 0.000 0.000 0.267 246 E C -0.693 175.919 176.600 0.020 0.000 1.032 246 E CA -0.245 56.161 56.400 0.011 0.000 0.889 246 E CB 0.662 30.363 29.700 0.002 0.000 0.984 246 E HN 0.421 nan 8.360 nan 0.000 0.425 247 S N 3.752 119.454 115.700 0.002 0.000 2.499 247 S HA 0.349 4.819 4.470 0.000 0.000 0.275 247 S C -0.382 174.191 174.600 -0.045 0.000 1.257 247 S CA -0.436 57.780 58.200 0.026 0.000 1.050 247 S CB 0.286 63.488 63.200 0.003 0.000 0.937 247 S HN 0.350 nan 8.310 nan 0.000 0.490 248 L N 3.295 124.532 121.223 0.023 0.000 2.436 248 L HA 0.535 4.875 4.340 0.000 0.000 0.268 248 L C -0.566 176.336 176.870 0.055 0.000 0.974 248 L CA -0.319 54.516 54.840 -0.008 0.000 0.826 248 L CB 1.956 44.026 42.059 0.018 0.000 1.291 248 L HN 0.549 nan 8.230 nan 0.000 0.406 249 M N 2.736 122.329 119.600 -0.012 0.000 2.066 249 M HA 0.427 4.907 4.480 0.000 0.000 0.340 249 M C -0.944 175.368 176.300 0.021 0.000 1.053 249 M CA -0.070 55.254 55.300 0.040 0.000 0.983 249 M CB 1.178 33.750 32.600 -0.046 0.000 1.520 249 M HN 0.548 nan 8.290 nan 0.000 0.428 250 S N 3.729 119.467 115.700 0.064 0.000 2.457 250 S HA 0.532 5.002 4.470 0.000 0.000 0.289 250 S C -0.621 174.031 174.600 0.086 0.000 1.163 250 S CA -0.728 57.513 58.200 0.070 0.000 1.078 250 S CB 1.288 64.538 63.200 0.083 0.000 0.987 250 S HN 0.585 nan 8.310 nan 0.000 0.482 251 V N 5.082 125.052 119.914 0.092 0.000 2.357 251 V HA 0.408 4.528 4.120 0.000 0.000 0.284 251 V C -0.380 175.760 176.094 0.075 0.000 1.018 251 V CA -0.485 61.882 62.300 0.111 0.000 0.841 251 V CB 0.968 32.906 31.823 0.192 0.000 0.991 251 V HN 0.785 nan 8.190 nan 0.000 0.437 252 I N 4.563 125.164 120.570 0.051 0.000 2.307 252 I HA 0.338 4.508 4.170 0.000 0.000 0.287 252 I C 0.288 176.406 176.117 0.002 0.000 1.054 252 I CA -0.154 61.168 61.300 0.037 0.000 1.218 252 I CB 0.950 38.971 38.000 0.034 0.000 1.398 252 I HN 0.614 nan 8.210 nan 0.000 0.475 253 E N 5.864 126.060 120.200 -0.007 0.000 2.130 253 E HA 0.149 4.499 4.350 0.000 0.000 0.284 253 E C -1.190 175.420 176.600 0.015 0.000 1.018 253 E CA -0.529 55.842 56.400 -0.048 0.000 0.817 253 E CB 1.203 30.856 29.700 -0.079 0.000 1.078 253 E HN 0.388 nan 8.360 nan 0.000 0.396 254 Y N 3.494 123.742 120.300 -0.088 0.000 2.369 254 Y HA 0.221 4.771 4.550 0.000 0.000 0.337 254 Y C -0.548 175.315 175.900 -0.062 0.000 0.961 254 Y CA -0.937 57.121 58.100 -0.070 0.000 1.186 254 Y CB 0.795 39.204 38.460 -0.085 0.000 1.139 254 Y HN 0.266 nan 8.280 nan 0.000 0.494 255 K N 4.769 124.774 120.400 -0.658 0.000 2.356 255 K HA 0.376 4.696 4.320 0.000 0.000 0.243 255 K C 0.595 176.782 176.600 -0.690 0.000 1.072 255 K CA -0.112 55.867 56.287 -0.515 0.000 1.014 255 K CB 0.143 32.488 32.500 -0.259 0.000 1.523 255 K HN 0.999 nan 8.250 nan 0.000 0.455 256 G N 2.626 110.963 108.800 -0.771 0.000 2.939 256 G HA2 -0.079 3.881 3.960 0.000 0.000 0.210 256 G HA3 -0.079 3.881 3.960 0.000 0.000 0.210 256 G C 0.098 174.908 174.900 -0.149 0.000 1.160 256 G CA -0.082 44.756 45.100 -0.436 0.000 0.770 256 G HN 0.587 nan 8.290 nan 0.000 0.543 257 N N -0.902 117.720 118.700 -0.130 0.000 2.346 257 N HA 0.522 5.262 4.740 0.000 0.000 0.289 257 N C 0.702 176.173 175.510 -0.066 0.000 1.027 257 N CA -0.257 52.754 53.050 -0.065 0.000 0.864 257 N CB 1.686 40.152 38.487 -0.034 0.000 1.370 257 N HN -0.103 nan 8.380 nan 0.000 0.481 258 A N 2.054 124.845 122.820 -0.049 0.000 2.251 258 A HA 0.077 4.397 4.320 0.000 0.000 0.209 258 A C 0.756 178.325 177.584 -0.025 0.000 1.187 258 A CA -0.014 51.999 52.037 -0.040 0.000 0.823 258 A CB -0.337 18.643 19.000 -0.034 0.000 0.846 258 A HN 0.610 nan 8.150 nan 0.000 0.486 259 S N 0.595 116.283 115.700 -0.020 0.000 2.481 259 S HA 0.072 4.542 4.470 0.000 0.000 0.282 259 S C 0.563 175.158 174.600 -0.009 0.000 1.243 259 S CA 0.073 58.266 58.200 -0.012 0.000 1.078 259 S CB 0.193 63.388 63.200 -0.008 0.000 0.916 259 S HN 0.512 nan 8.310 nan 0.000 0.495 260 E N 2.354 122.551 120.200 -0.006 0.000 2.352 260 E HA -0.200 4.151 4.350 0.000 0.000 0.203 260 E C 0.545 177.146 176.600 0.003 0.000 1.024 260 E CA 1.424 57.823 56.400 -0.002 0.000 0.842 260 E CB -0.150 29.550 29.700 0.000 0.000 0.753 260 E HN 0.941 nan 8.360 nan 0.000 0.508 261 D N -0.631 119.770 120.400 0.003 0.000 2.593 261 D HA 0.159 4.800 4.640 0.000 0.000 0.241 261 D C -0.388 175.916 176.300 0.007 0.000 1.257 261 D CA -0.411 53.593 54.000 0.007 0.000 0.828 261 D CB 0.138 40.942 40.800 0.008 0.000 1.049 261 D HN 0.037 nan 8.370 nan 0.000 0.490 262 A N 1.263 124.084 122.820 0.002 0.000 2.391 262 A HA 0.426 4.746 4.320 0.000 0.000 0.316 262 A C 0.352 177.939 177.584 0.006 0.000 1.381 262 A CA -0.708 51.329 52.037 0.001 0.000 0.998 262 A CB 0.287 19.281 19.000 -0.009 0.000 1.147 262 A HN 0.004 nan 8.150 nan 0.000 0.545 263 R N 3.110 123.620 120.500 0.015 0.000 2.491 263 R HA 0.272 4.612 4.340 0.000 0.000 0.283 263 R C -2.467 173.846 176.300 0.021 0.000 1.072 263 R CA -1.783 54.331 56.100 0.024 0.000 1.048 263 R CB 0.179 30.498 30.300 0.032 0.000 0.983 263 R HN 0.543 nan 8.270 nan 0.000 0.450 264 P HA 0.254 nan 4.420 nan 0.000 0.277 264 P C -0.297 177.017 177.300 0.023 0.000 1.240 264 P CA -0.315 62.788 63.100 0.006 0.000 0.798 264 P CB 0.894 32.572 31.700 -0.036 0.000 0.979 265 I N 1.646 122.239 120.570 0.039 0.000 2.321 265 I HA 0.205 4.375 4.170 0.000 0.000 0.291 265 I C 0.042 176.184 176.117 0.042 0.000 0.998 265 I CA -0.869 60.479 61.300 0.080 0.000 1.227 265 I CB 1.560 39.654 38.000 0.156 0.000 1.368 265 I HN 0.002 nan 8.210 nan 0.000 0.466 266 V N 7.783 127.710 119.914 0.022 0.000 2.398 266 V HA 0.400 4.520 4.120 0.000 0.000 0.286 266 V C -0.005 176.116 176.094 0.045 0.000 1.026 266 V CA -0.564 61.745 62.300 0.014 0.000 0.868 266 V CB 1.497 33.329 31.823 0.015 0.000 0.982 266 V HN 0.458 nan 8.190 nan 0.000 0.443 267 L N 5.628 126.881 121.223 0.050 0.000 2.287 267 L HA 0.626 4.966 4.340 0.000 0.000 0.287 267 L C -0.632 176.288 176.870 0.084 0.000 1.022 267 L CA -0.699 54.176 54.840 0.058 0.000 0.814 267 L CB 1.821 43.906 42.059 0.042 0.000 1.217 267 L HN 0.338 nan 8.230 nan 0.000 0.420 268 V N 2.272 122.252 119.914 0.109 0.000 2.350 268 V HA 0.560 4.680 4.120 0.000 0.000 0.285 268 V C 0.516 176.676 176.094 0.111 0.000 1.014 268 V CA -0.472 61.904 62.300 0.127 0.000 0.831 268 V CB 1.460 33.384 31.823 0.169 0.000 1.000 268 V HN 0.865 nan 8.190 nan 0.000 0.433 269 G N 3.245 112.102 108.800 0.094 0.000 2.368 269 G HA2 0.461 4.421 3.960 0.000 0.000 0.320 269 G HA3 0.461 4.421 3.960 0.000 0.000 0.320 269 G C -0.409 174.527 174.900 0.061 0.000 1.158 269 G CA -0.704 44.446 45.100 0.083 0.000 0.912 269 G HN 0.690 nan 8.290 nan 0.000 0.456 270 K N 1.756 122.188 120.400 0.053 0.000 2.402 270 K HA 0.254 4.574 4.320 0.000 0.000 0.285 270 K C 0.827 177.437 176.600 0.017 0.000 1.054 270 K CA 0.024 56.319 56.287 0.013 0.000 1.001 270 K CB 0.268 32.784 32.500 0.028 0.000 0.946 270 K HN 0.415 nan 8.250 nan 0.000 0.473 271 G N 5.979 114.775 108.800 -0.007 0.000 4.637 271 G HA2 0.178 4.138 3.960 0.000 0.000 0.308 271 G HA3 0.178 4.138 3.960 0.000 0.000 0.308 271 G C -0.223 174.681 174.900 0.006 0.000 1.377 271 G CA -0.505 44.608 45.100 0.020 0.000 1.176 271 G HN 0.492 nan 8.290 nan 0.000 0.601 272 L N 2.905 124.117 121.223 -0.018 0.000 2.454 272 L HA 0.100 4.440 4.340 0.000 0.000 0.284 272 L C 2.103 178.963 176.870 -0.017 0.000 1.139 272 L CA 0.470 55.292 54.840 -0.030 0.000 0.911 272 L CB -0.117 41.902 42.059 -0.067 0.000 1.262 272 L HN 0.458 nan 8.230 nan 0.000 0.453 273 T N 0.766 115.336 114.554 0.026 0.000 2.897 273 T HA -0.143 4.207 4.350 0.000 0.000 0.271 273 T C 0.396 175.162 174.700 0.109 0.000 1.084 273 T CA 0.830 62.958 62.100 0.047 0.000 1.123 273 T CB -0.018 68.885 68.868 0.058 0.000 0.865 273 T HN 0.228 nan 8.240 nan 0.000 0.496 274 F N 0.366 120.276 119.950 -0.066 0.000 2.650 274 F HA 0.502 5.029 4.527 0.000 0.000 0.310 274 F C -2.329 173.441 175.800 -0.049 0.000 1.112 274 F CA -1.779 56.172 58.000 -0.082 0.000 0.986 274 F CB 2.119 41.070 39.000 -0.082 0.000 1.285 274 F HN -0.100 nan 8.300 nan 0.000 0.440 275 D N 1.965 121.703 120.400 -1.103 0.000 2.421 275 D HA 0.259 4.899 4.640 0.000 0.000 0.254 275 D C 0.068 175.941 176.300 -0.712 0.000 1.238 275 D CA 0.040 53.672 54.000 -0.612 0.000 0.919 275 D CB 1.546 42.131 40.800 -0.359 0.000 1.152 275 D HN 0.446 nan 8.370 nan 0.000 0.552 276 S N 1.829 117.344 115.700 -0.308 0.000 2.558 276 S HA 0.321 4.791 4.470 0.000 0.000 0.217 276 S C 1.664 176.242 174.600 -0.037 0.000 0.975 276 S CA 0.543 58.711 58.200 -0.054 0.000 0.912 276 S CB 0.294 63.607 63.200 0.188 0.000 0.776 276 S HN 0.802 nan 8.310 nan 0.000 0.526 277 G N 0.674 109.439 108.800 -0.058 0.000 2.241 277 G HA2 0.117 4.077 3.960 0.000 0.000 0.244 277 G HA3 0.117 4.077 3.960 0.000 0.000 0.244 277 G C 1.157 176.067 174.900 0.017 0.000 0.998 277 G CA 0.249 45.336 45.100 -0.021 0.000 0.621 277 G HN 1.836 nan 8.290 nan 0.000 0.519 278 G N 0.126 108.953 108.800 0.045 0.000 2.553 278 G HA2 -0.096 3.864 3.960 0.000 0.000 0.242 278 G HA3 -0.096 3.864 3.960 0.000 0.000 0.242 278 G C 0.858 175.768 174.900 0.017 0.000 1.277 278 G CA 0.320 45.461 45.100 0.069 0.000 0.910 278 G HN 0.961 nan 8.290 nan 0.000 0.576 279 I N 1.195 121.753 120.570 -0.019 0.000 2.248 279 I HA -0.096 4.074 4.170 0.000 0.000 0.248 279 I C 2.270 178.360 176.117 -0.046 0.000 1.107 279 I CA 2.134 63.410 61.300 -0.040 0.000 1.373 279 I CB -1.352 36.603 38.000 -0.076 0.000 1.055 279 I HN 0.357 nan 8.210 nan 0.000 0.418 280 S N 1.779 117.440 115.700 -0.065 0.000 4.069 280 S HA 0.208 4.678 4.470 0.000 0.000 0.192 280 S C 0.612 175.197 174.600 -0.025 0.000 1.441 280 S CA -0.239 57.931 58.200 -0.051 0.000 0.994 280 S CB -0.833 62.326 63.200 -0.068 0.000 1.456 280 S HN 0.203 nan 8.310 nan 0.000 0.458 281 I N 2.263 122.827 120.570 -0.011 0.000 2.752 281 I HA 0.001 4.171 4.170 0.000 0.000 0.287 281 I C 0.519 176.639 176.117 0.006 0.000 1.188 281 I CA 0.066 61.369 61.300 0.005 0.000 1.427 281 I CB 0.478 38.488 38.000 0.016 0.000 1.365 281 I HN 0.281 nan 8.210 nan 0.000 0.585 282 K N 7.072 127.478 120.400 0.010 0.000 2.138 282 K HA 0.358 4.679 4.320 0.000 0.000 0.251 282 K C -2.235 174.379 176.600 0.024 0.000 1.015 282 K CA -1.253 55.041 56.287 0.012 0.000 0.917 282 K CB -0.048 32.455 32.500 0.004 0.000 1.021 282 K HN 0.418 nan 8.250 nan 0.000 0.485 283 P HA 0.115 nan 4.420 nan 0.000 0.274 283 P C 0.043 177.368 177.300 0.040 0.000 1.256 283 P CA -0.308 62.810 63.100 0.030 0.000 0.795 283 P CB 0.747 32.464 31.700 0.029 0.000 1.038 284 S N -1.016 114.707 115.700 0.038 0.000 2.355 284 S HA -0.111 4.359 4.470 0.000 0.000 0.222 284 S C 0.674 175.303 174.600 0.049 0.000 1.031 284 S CA 0.898 59.124 58.200 0.043 0.000 0.993 284 S CB -0.640 62.580 63.200 0.033 0.000 0.859 284 S HN 0.583 nan 8.310 nan 0.000 0.453 285 E N 1.043 121.270 120.200 0.045 0.000 2.729 285 E HA 0.214 4.564 4.350 0.000 0.000 0.246 285 E C 0.978 177.618 176.600 0.067 0.000 0.984 285 E CA 0.727 57.158 56.400 0.051 0.000 0.951 285 E CB -0.489 29.239 29.700 0.046 0.000 0.914 285 E HN 0.397 nan 8.360 nan 0.000 0.509 286 G N 4.673 113.516 108.800 0.071 0.000 2.233 286 G HA2 -0.382 3.578 3.960 0.000 0.000 0.270 286 G HA3 -0.382 3.578 3.960 0.000 0.000 0.270 286 G C 0.862 175.817 174.900 0.091 0.000 1.011 286 G CA 0.635 45.789 45.100 0.089 0.000 0.762 286 G HN 0.625 nan 8.290 nan 0.000 0.511 287 M N 0.724 120.377 119.600 0.088 0.000 2.358 287 M HA -0.066 4.414 4.480 0.000 0.000 0.264 287 M C 2.456 178.851 176.300 0.159 0.000 1.064 287 M CA 2.254 57.619 55.300 0.109 0.000 1.093 287 M CB -0.336 32.349 32.600 0.141 0.000 1.401 287 M HN 0.541 nan 8.290 nan 0.000 0.440 288 D N -0.207 120.256 120.400 0.105 0.000 2.221 288 D HA -0.251 4.389 4.640 0.000 0.000 0.204 288 D C 0.964 177.243 176.300 -0.034 0.000 0.982 288 D CA 1.270 55.305 54.000 0.058 0.000 0.857 288 D CB -0.736 40.053 40.800 -0.018 0.000 0.934 288 D HN 0.538 nan 8.370 nan 0.000 0.475 289 E N -0.434 119.732 120.200 -0.057 0.000 2.472 289 E HA -0.036 4.314 4.350 0.000 0.000 0.200 289 E C 1.655 177.989 176.600 -0.445 0.000 1.046 289 E CA 0.163 56.421 56.400 -0.237 0.000 0.871 289 E CB -0.037 29.672 29.700 0.016 0.000 0.806 289 E HN 0.283 nan 8.360 nan 0.000 0.533 290 M N 0.892 120.338 119.600 -0.257 0.000 2.686 290 M HA -0.073 4.407 4.480 0.000 0.000 0.246 290 M C 1.720 177.783 176.300 -0.395 0.000 1.096 290 M CA 0.993 56.043 55.300 -0.417 0.000 1.076 290 M CB -0.554 31.653 32.600 -0.655 0.000 1.504 290 M HN 0.081 nan 8.290 nan 0.000 0.524 291 K N -0.890 119.335 120.400 -0.292 0.000 2.439 291 K HA -0.124 4.197 4.320 0.000 0.000 0.197 291 K C 0.679 177.011 176.600 -0.446 0.000 1.041 291 K CA 1.012 57.152 56.287 -0.245 0.000 0.970 291 K CB -0.285 31.998 32.500 -0.362 0.000 0.773 291 K HN 0.195 nan 8.250 nan 0.000 0.479 292 Y N 1.491 121.526 120.300 -0.442 0.000 2.490 292 Y HA 0.068 4.618 4.550 0.000 0.000 0.281 292 Y C 0.981 176.709 175.900 -0.287 0.000 1.174 292 Y CA -0.332 57.473 58.100 -0.491 0.000 1.295 292 Y CB -0.083 37.724 38.460 -1.087 0.000 1.062 292 Y HN 0.159 nan 8.280 nan 0.000 0.522 293 D N 0.263 120.578 120.400 -0.142 0.000 2.378 293 D HA -0.074 4.566 4.640 0.000 0.000 0.227 293 D C 1.237 177.540 176.300 0.005 0.000 1.012 293 D CA 0.673 54.647 54.000 -0.043 0.000 0.905 293 D CB 0.045 40.770 40.800 -0.125 0.000 0.895 293 D HN 0.332 nan 8.370 nan 0.000 0.532 294 M N -2.707 116.903 119.600 0.018 0.000 2.346 294 M HA 0.301 4.781 4.480 0.000 0.000 0.280 294 M C 1.348 177.697 176.300 0.083 0.000 1.075 294 M CA -0.202 55.124 55.300 0.043 0.000 0.989 294 M CB -0.607 32.014 32.600 0.035 0.000 1.447 294 M HN -0.166 nan 8.290 nan 0.000 0.511 295 C N 1.438 120.809 119.300 0.119 0.000 2.419 295 C HA 0.042 4.502 4.460 0.000 0.000 0.283 295 C C 2.771 177.827 174.990 0.110 0.000 1.373 295 C CA 1.332 60.431 59.018 0.136 0.000 1.781 295 C CB -1.675 26.179 27.740 0.190 0.000 1.886 295 C HN 0.841 nan 8.230 nan 0.000 0.520 296 G N 0.441 109.301 108.800 0.101 0.000 2.404 296 G HA2 -0.026 3.934 3.960 0.000 0.000 0.215 296 G HA3 -0.026 3.934 3.960 0.000 0.000 0.215 296 G C 1.886 176.839 174.900 0.088 0.000 1.174 296 G CA 0.909 46.060 45.100 0.085 0.000 0.780 296 G HN 0.585 nan 8.290 nan 0.000 0.537 297 A N 1.130 124.003 122.820 0.088 0.000 1.933 297 A HA 0.261 4.581 4.320 0.000 0.000 0.218 297 A C 2.780 180.442 177.584 0.130 0.000 1.175 297 A CA 2.191 54.289 52.037 0.101 0.000 0.628 297 A CB -0.684 18.369 19.000 0.089 0.000 0.814 297 A HN 0.758 nan 8.150 nan 0.000 0.444 298 A N -0.159 122.732 122.820 0.118 0.000 1.902 298 A HA 0.173 4.493 4.320 0.000 0.000 0.217 298 A C 2.486 180.164 177.584 0.155 0.000 1.181 298 A CA 2.010 54.128 52.037 0.134 0.000 0.623 298 A CB -0.928 18.138 19.000 0.110 0.000 0.818 298 A HN 1.016 nan 8.150 nan 0.000 0.443 299 A N -0.644 122.243 122.820 0.113 0.000 1.898 299 A HA 0.047 4.367 4.320 0.000 0.000 0.216 299 A C 2.205 179.839 177.584 0.083 0.000 1.181 299 A CA 1.647 53.735 52.037 0.085 0.000 0.620 299 A CB -0.850 18.183 19.000 0.055 0.000 0.819 299 A HN 0.367 nan 8.150 nan 0.000 0.442 300 V N -1.294 118.676 119.914 0.093 0.000 2.343 300 V HA -0.277 3.843 4.120 0.000 0.000 0.247 300 V C 2.342 178.478 176.094 0.070 0.000 1.051 300 V CA 2.073 64.416 62.300 0.072 0.000 1.036 300 V CB -1.022 30.850 31.823 0.081 0.000 0.654 300 V HN 0.729 nan 8.190 nan 0.000 0.451 301 Y N 1.882 122.195 120.300 0.022 0.000 2.145 301 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 301 Y C 2.351 178.251 175.900 -0.000 0.000 1.145 301 Y CA 1.828 59.938 58.100 0.017 0.000 1.148 301 Y CB -0.828 37.654 38.460 0.036 0.000 0.981 301 Y HN 0.196 nan 8.280 nan 0.000 0.507 302 G N -0.391 108.492 108.800 0.138 0.000 2.440 302 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 302 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 302 G C 1.675 176.517 174.900 -0.096 0.000 1.154 302 G CA 1.461 46.588 45.100 0.045 0.000 0.767 302 G HN 0.384 nan 8.290 nan 0.000 0.552 303 V N 1.272 121.137 119.914 -0.081 0.000 2.358 303 V HA -0.164 3.956 4.120 0.000 0.000 0.246 303 V C 2.958 178.925 176.094 -0.212 0.000 1.047 303 V CA 1.703 63.934 62.300 -0.114 0.000 1.035 303 V CB -0.334 31.454 31.823 -0.059 0.000 0.658 303 V HN 0.278 nan 8.190 nan 0.000 0.452 304 M N -0.094 119.355 119.600 -0.251 0.000 2.159 304 M HA -0.145 4.336 4.480 0.000 0.000 0.263 304 M C 2.317 178.345 176.300 -0.452 0.000 1.063 304 M CA 1.752 56.854 55.300 -0.329 0.000 1.110 304 M CB -1.376 31.052 32.600 -0.287 0.000 1.374 304 M HN 0.334 nan 8.290 nan 0.000 0.411 305 R N 0.719 120.921 120.500 -0.496 0.000 2.096 305 R HA -0.099 4.241 4.340 0.000 0.000 0.235 305 R C 2.113 178.162 176.300 -0.419 0.000 1.127 305 R CA 1.490 57.293 56.100 -0.495 0.000 0.968 305 R CB -0.605 29.470 30.300 -0.374 0.000 0.861 305 R HN 0.293 nan 8.270 nan 0.000 0.440 306 M N -0.143 119.276 119.600 -0.302 0.000 2.099 306 M HA -0.068 4.412 4.480 0.000 0.000 0.262 306 M C 1.917 178.030 176.300 -0.312 0.000 1.067 306 M CA 1.684 56.842 55.300 -0.238 0.000 1.124 306 M CB -0.641 31.861 32.600 -0.162 0.000 1.353 306 M HN 0.170 nan 8.290 nan 0.000 0.410 307 V N 1.260 120.935 119.914 -0.398 0.000 2.515 307 V HA -0.171 3.949 4.120 0.000 0.000 0.250 307 V C 2.546 178.237 176.094 -0.672 0.000 1.058 307 V CA 1.796 63.777 62.300 -0.533 0.000 1.064 307 V CB -0.816 30.611 31.823 -0.661 0.000 0.675 307 V HN 0.603 nan 8.190 nan 0.000 0.461 308 A N -0.823 121.588 122.820 -0.682 0.000 1.930 308 A HA -0.232 4.088 4.320 0.000 0.000 0.217 308 A C 2.218 179.547 177.584 -0.426 0.000 1.175 308 A CA 1.832 53.499 52.037 -0.617 0.000 0.627 308 A CB -0.497 17.929 19.000 -0.957 0.000 0.815 308 A HN 0.684 nan 8.150 nan 0.000 0.443 309 E N -0.077 119.873 120.200 -0.416 0.000 2.047 309 E HA -0.103 4.247 4.350 0.000 0.000 0.191 309 E C 1.759 178.347 176.600 -0.020 0.000 0.987 309 E CA 0.945 57.291 56.400 -0.091 0.000 0.799 309 E CB -0.166 29.506 29.700 -0.048 0.000 0.752 309 E HN 0.610 nan 8.360 nan 0.000 0.449 310 L N 0.195 121.371 121.223 -0.078 0.000 2.395 310 L HA -0.011 4.329 4.340 0.000 0.000 0.218 310 L C 1.034 177.905 176.870 0.002 0.000 1.130 310 L CA 0.375 55.203 54.840 -0.021 0.000 0.826 310 L CB -0.184 41.841 42.059 -0.057 0.000 0.941 310 L HN 0.312 nan 8.230 nan 0.000 0.451 311 Q N 1.215 121.005 119.800 -0.017 0.000 2.452 311 Q HA -0.193 4.147 4.340 0.000 0.000 0.318 311 Q C -0.416 175.668 176.000 0.140 0.000 1.386 311 Q CA -0.032 55.840 55.803 0.116 0.000 0.872 311 Q CB -1.012 27.807 28.738 0.135 0.000 1.151 311 Q HN 0.426 nan 8.270 nan 0.000 0.417 312 L N 1.523 122.786 121.223 0.067 0.000 2.485 312 L HA 0.116 4.456 4.340 0.000 0.000 0.275 312 L C -1.220 175.757 176.870 0.178 0.000 1.207 312 L CA -1.124 53.760 54.840 0.073 0.000 0.855 312 L CB 0.004 42.046 42.059 -0.029 0.000 1.114 312 L HN 0.226 nan 8.230 nan 0.000 0.485 313 P HA 0.138 nan 4.420 nan 0.000 0.225 313 P C -0.675 176.658 177.300 0.056 0.000 1.768 313 P CA 0.326 63.467 63.100 0.069 0.000 0.943 313 P CB -0.466 31.256 31.700 0.037 0.000 1.936 314 I N -2.702 117.935 120.570 0.112 0.000 3.279 314 I HA 0.578 4.748 4.170 0.000 0.000 0.315 314 I C -1.019 175.161 176.117 0.105 0.000 1.187 314 I CA -1.509 59.836 61.300 0.076 0.000 0.953 314 I CB 2.010 40.040 38.000 0.049 0.000 1.279 314 I HN -0.300 nan 8.210 nan 0.000 0.465 315 N N 1.605 120.339 118.700 0.057 0.000 2.392 315 N HA 0.672 5.412 4.740 0.000 0.000 0.283 315 N C -1.235 174.324 175.510 0.083 0.000 1.003 315 N CA -0.356 52.715 53.050 0.036 0.000 0.892 315 N CB 2.525 40.991 38.487 -0.035 0.000 1.193 315 N HN 0.460 nan 8.380 nan 0.000 0.487 316 V N 2.857 122.864 119.914 0.155 0.000 2.760 316 V HA 0.543 4.663 4.120 0.000 0.000 0.309 316 V C -0.184 175.926 176.094 0.027 0.000 1.077 316 V CA -0.708 61.648 62.300 0.093 0.000 0.910 316 V CB 2.275 34.155 31.823 0.094 0.000 1.008 316 V HN 0.483 nan 8.190 nan 0.000 0.424 317 I N 3.145 123.683 120.570 -0.055 0.000 2.418 317 I HA 0.661 4.832 4.170 0.000 0.000 0.287 317 I C 0.487 176.576 176.117 -0.047 0.000 1.008 317 I CA -0.374 60.850 61.300 -0.126 0.000 1.104 317 I CB 2.050 39.828 38.000 -0.370 0.000 1.264 317 I HN 0.766 nan 8.210 nan 0.000 0.438 318 G N 5.961 114.752 108.800 -0.016 0.000 2.487 318 G HA2 0.580 4.540 3.960 0.000 0.000 0.314 318 G HA3 0.580 4.540 3.960 0.000 0.000 0.314 318 G C -0.827 174.108 174.900 0.058 0.000 1.267 318 G CA -0.319 44.795 45.100 0.024 0.000 0.937 318 G HN 0.318 nan 8.290 nan 0.000 0.481 319 V N 3.544 123.512 119.914 0.090 0.000 2.427 319 V HA 0.418 4.538 4.120 0.000 0.000 0.286 319 V C 0.095 176.255 176.094 0.110 0.000 1.034 319 V CA -0.590 61.780 62.300 0.116 0.000 0.893 319 V CB 1.432 33.350 31.823 0.157 0.000 0.982 319 V HN 0.581 nan 8.190 nan 0.000 0.452 320 L N 4.516 125.805 121.223 0.111 0.000 2.301 320 L HA 0.616 4.956 4.340 0.000 0.000 0.278 320 L C 0.488 177.424 176.870 0.110 0.000 1.022 320 L CA -0.536 54.369 54.840 0.109 0.000 0.854 320 L CB 1.395 43.526 42.059 0.120 0.000 1.226 320 L HN 0.712 nan 8.230 nan 0.000 0.429 321 A N 2.915 125.788 122.820 0.089 0.000 2.922 321 A HA 0.546 4.866 4.320 0.000 0.000 0.298 321 A C 0.776 178.403 177.584 0.072 0.000 1.588 321 A CA -0.263 51.826 52.037 0.087 0.000 1.288 321 A CB -0.324 18.622 19.000 -0.090 0.000 1.130 321 A HN 0.739 nan 8.150 nan 0.000 0.557 322 G N -0.068 108.835 108.800 0.172 0.000 2.403 322 G HA2 0.462 4.423 3.960 0.000 0.000 0.259 322 G HA3 0.462 4.423 3.960 0.000 0.000 0.259 322 G C -0.400 174.612 174.900 0.187 0.000 1.244 322 G CA 0.034 45.216 45.100 0.137 0.000 0.849 322 G HN 1.050 nan 8.290 nan 0.000 0.532 323 C N 1.229 120.592 119.300 0.106 0.000 3.275 323 C HA 0.745 5.206 4.460 0.000 0.000 0.340 323 C C -1.386 173.639 174.990 0.058 0.000 1.366 323 C CA -0.735 58.350 59.018 0.113 0.000 1.227 323 C CB 1.428 29.215 27.740 0.078 0.000 1.512 323 C HN 0.912 nan 8.230 nan 0.000 0.461 324 E N 2.247 122.481 120.200 0.056 0.000 2.290 324 E HA 0.377 4.727 4.350 0.000 0.000 0.274 324 E C -1.682 174.949 176.600 0.051 0.000 0.889 324 E CA -0.314 56.123 56.400 0.061 0.000 0.760 324 E CB 1.386 31.138 29.700 0.086 0.000 1.206 324 E HN 0.594 nan 8.360 nan 0.000 0.419 325 N N 5.118 123.844 118.700 0.043 0.000 2.485 325 N HA 0.285 5.025 4.740 0.000 0.000 0.243 325 N C -1.216 174.351 175.510 0.096 0.000 0.987 325 N CA -0.141 52.944 53.050 0.057 0.000 0.940 325 N CB 0.556 39.062 38.487 0.030 0.000 1.122 325 N HN 0.437 nan 8.380 nan 0.000 0.509 326 M N 3.222 122.889 119.600 0.113 0.000 2.591 326 M HA 0.529 5.009 4.480 0.000 0.000 0.306 326 M C -2.458 173.905 176.300 0.104 0.000 1.190 326 M CA -2.024 53.347 55.300 0.117 0.000 0.889 326 M CB 1.913 34.575 32.600 0.104 0.000 1.728 326 M HN 0.317 nan 8.290 nan 0.000 0.458 327 P HA 0.703 nan 4.420 nan 0.000 0.282 327 P C -0.457 176.877 177.300 0.057 0.000 1.259 327 P CA -0.007 63.133 63.100 0.066 0.000 0.826 327 P CB 1.727 33.456 31.700 0.049 0.000 1.064 328 G N -0.681 108.148 108.800 0.048 0.000 2.313 328 G HA2 0.354 4.314 3.960 0.000 0.000 0.296 328 G HA3 0.354 4.314 3.960 0.000 0.000 0.296 328 G C 0.384 175.305 174.900 0.035 0.000 1.356 328 G CA -0.137 44.987 45.100 0.039 0.000 0.833 328 G HN 0.453 nan 8.290 nan 0.000 0.552 329 G N -0.954 107.862 108.800 0.028 0.000 2.776 329 G HA2 0.171 4.131 3.960 0.000 0.000 0.209 329 G HA3 0.171 4.131 3.960 0.000 0.000 0.209 329 G C 1.043 175.960 174.900 0.030 0.000 1.145 329 G CA 0.686 45.800 45.100 0.024 0.000 0.791 329 G HN 0.575 nan 8.290 nan 0.000 0.530 330 R N -0.460 120.064 120.500 0.040 0.000 2.565 330 R HA 0.410 4.750 4.340 0.000 0.000 0.347 330 R C 0.658 177.002 176.300 0.074 0.000 1.010 330 R CA -0.099 56.029 56.100 0.047 0.000 1.126 330 R CB 0.801 31.124 30.300 0.038 0.000 1.331 330 R HN 0.187 nan 8.270 nan 0.000 0.552 331 A N 1.732 124.605 122.820 0.088 0.000 2.407 331 A HA 0.251 4.572 4.320 0.000 0.000 0.248 331 A C -0.103 177.603 177.584 0.204 0.000 1.082 331 A CA -0.449 51.679 52.037 0.152 0.000 0.785 331 A CB -0.009 19.070 19.000 0.132 0.000 1.020 331 A HN 0.297 nan 8.150 nan 0.000 0.489 332 Y N 0.707 121.018 120.300 0.017 0.000 2.357 332 Y HA 0.588 5.139 4.550 0.000 0.000 0.340 332 Y C 0.157 176.061 175.900 0.007 0.000 1.260 332 Y CA -1.026 57.082 58.100 0.015 0.000 1.425 332 Y CB 0.316 38.790 38.460 0.023 0.000 1.326 332 Y HN 0.683 nan 8.280 nan 0.000 0.580 333 R N 1.262 121.675 120.500 -0.145 0.000 2.854 333 R HA 0.536 4.876 4.340 0.000 0.000 0.271 333 R C -2.966 173.182 176.300 -0.253 0.000 0.994 333 R CA -2.336 53.627 56.100 -0.227 0.000 0.945 333 R CB 0.967 31.209 30.300 -0.096 0.000 1.194 333 R HN 0.384 nan 8.270 nan 0.000 0.476 334 P HA 0.066 nan 4.420 nan 0.000 0.267 334 P C 0.451 177.682 177.300 -0.115 0.000 1.205 334 P CA 0.925 63.928 63.100 -0.163 0.000 0.765 334 P CB 0.815 32.441 31.700 -0.124 0.000 0.828 335 G N 2.299 111.045 108.800 -0.091 0.000 2.307 335 G HA2 -0.173 3.787 3.960 0.000 0.000 0.210 335 G HA3 -0.173 3.787 3.960 0.000 0.000 0.210 335 G C -0.011 174.850 174.900 -0.066 0.000 1.005 335 G CA -0.432 44.611 45.100 -0.096 0.000 0.634 335 G HN 0.483 nan 8.290 nan 0.000 0.496 336 D N 0.493 120.871 120.400 -0.036 0.000 2.423 336 D HA 0.437 5.077 4.640 0.000 0.000 0.238 336 D C 0.295 176.627 176.300 0.055 0.000 1.142 336 D CA 0.381 54.391 54.000 0.016 0.000 0.884 336 D CB 1.706 42.543 40.800 0.062 0.000 1.199 336 D HN 0.226 nan 8.370 nan 0.000 0.438 337 V N 3.531 123.487 119.914 0.069 0.000 2.378 337 V HA 0.191 4.311 4.120 0.000 0.000 0.288 337 V C -0.390 175.771 176.094 0.112 0.000 1.016 337 V CA -0.798 61.563 62.300 0.102 0.000 0.840 337 V CB 1.354 33.237 31.823 0.101 0.000 0.994 337 V HN 0.275 nan 8.190 nan 0.000 0.431 338 L N 4.218 125.529 121.223 0.146 0.000 2.307 338 L HA 0.540 4.880 4.340 0.000 0.000 0.282 338 L C 0.668 177.637 176.870 0.165 0.000 1.051 338 L CA 0.225 55.159 54.840 0.157 0.000 0.804 338 L CB 1.648 43.819 42.059 0.187 0.000 1.197 338 L HN 0.557 nan 8.230 nan 0.000 0.431 339 T N 1.919 116.573 114.554 0.167 0.000 2.762 339 T HA 0.357 4.707 4.350 0.000 0.000 0.303 339 T C 0.547 175.382 174.700 0.225 0.000 0.977 339 T CA -0.545 61.664 62.100 0.182 0.000 0.961 339 T CB 0.336 69.308 68.868 0.173 0.000 0.944 339 T HN 0.769 nan 8.240 nan 0.000 0.481 340 T N 1.432 116.107 114.554 0.202 0.000 2.726 340 T HA 0.222 4.572 4.350 0.000 0.000 0.294 340 T C 1.665 176.447 174.700 0.137 0.000 1.013 340 T CA -0.749 61.460 62.100 0.181 0.000 0.996 340 T CB 0.539 69.566 68.868 0.264 0.000 1.016 340 T HN 0.546 nan 8.240 nan 0.000 0.529 341 M N 1.224 120.878 119.600 0.089 0.000 2.202 341 M HA -0.128 4.352 4.480 0.000 0.000 0.262 341 M C 2.179 178.526 176.300 0.079 0.000 1.063 341 M CA 2.159 57.489 55.300 0.050 0.000 1.097 341 M CB -0.464 32.168 32.600 0.053 0.000 1.382 341 M HN 0.883 nan 8.290 nan 0.000 0.413 342 S N -1.054 114.726 115.700 0.133 0.000 2.515 342 S HA 0.137 4.607 4.470 0.000 0.000 0.231 342 S C 1.576 176.204 174.600 0.046 0.000 0.987 342 S CA 0.817 59.070 58.200 0.088 0.000 0.936 342 S CB -0.297 62.969 63.200 0.111 0.000 0.766 342 S HN 0.809 nan 8.310 nan 0.000 0.528 343 G N 0.319 109.165 108.800 0.076 0.000 2.254 343 G HA2 -0.244 3.716 3.960 0.000 0.000 0.225 343 G HA3 -0.244 3.716 3.960 0.000 0.000 0.225 343 G C -0.052 174.878 174.900 0.051 0.000 1.003 343 G CA -0.010 45.124 45.100 0.056 0.000 0.622 343 G HN 0.613 nan 8.290 nan 0.000 0.507 344 Q N 1.685 121.505 119.800 0.034 0.000 2.392 344 Q HA 0.473 4.813 4.340 0.000 0.000 0.262 344 Q C 0.598 176.655 176.000 0.094 0.000 1.003 344 Q CA 0.791 56.598 55.803 0.006 0.000 0.888 344 Q CB 0.665 29.332 28.738 -0.119 0.000 1.260 344 Q HN 0.545 nan 8.270 nan 0.000 0.435 345 T N -1.833 112.771 114.554 0.083 0.000 2.907 345 T HA 0.622 4.972 4.350 0.000 0.000 0.284 345 T C -0.278 174.520 174.700 0.164 0.000 1.004 345 T CA -0.844 61.332 62.100 0.127 0.000 1.063 345 T CB 1.157 70.087 68.868 0.104 0.000 0.992 345 T HN 0.284 nan 8.240 nan 0.000 0.483 346 V N 1.885 121.924 119.914 0.208 0.000 2.577 346 V HA 0.430 4.550 4.120 0.000 0.000 0.303 346 V C -0.123 176.101 176.094 0.217 0.000 1.042 346 V CA -0.936 61.523 62.300 0.264 0.000 0.872 346 V CB 1.620 33.673 31.823 0.383 0.000 0.998 346 V HN 1.064 nan 8.190 nan 0.000 0.423 347 E N 3.655 123.978 120.200 0.205 0.000 2.167 347 E HA 0.438 4.788 4.350 0.000 0.000 0.284 347 E C -1.011 175.669 176.600 0.134 0.000 1.016 347 E CA -0.481 56.018 56.400 0.165 0.000 0.817 347 E CB 1.575 31.389 29.700 0.189 0.000 1.080 347 E HN 0.518 nan 8.360 nan 0.000 0.397 348 V N 7.301 127.270 119.914 0.090 0.000 2.427 348 V HA 0.033 4.153 4.120 0.000 0.000 0.268 348 V C 1.107 177.191 176.094 -0.017 0.000 1.046 348 V CA 0.110 62.430 62.300 0.034 0.000 0.970 348 V CB 0.829 32.647 31.823 -0.008 0.000 1.001 348 V HN 0.840 nan 8.190 nan 0.000 0.476 349 L N 3.139 124.353 121.223 -0.014 0.000 2.357 349 L HA 0.318 4.658 4.340 0.000 0.000 0.211 349 L C 0.880 177.715 176.870 -0.059 0.000 1.075 349 L CA 0.502 55.329 54.840 -0.022 0.000 0.830 349 L CB 0.230 42.296 42.059 0.011 0.000 0.996 349 L HN 0.661 nan 8.230 nan 0.000 0.467 350 N N -0.370 118.285 118.700 -0.075 0.000 2.454 350 N HA 0.067 4.807 4.740 0.000 0.000 0.291 350 N C 0.484 175.921 175.510 -0.121 0.000 1.079 350 N CA 0.079 53.076 53.050 -0.088 0.000 0.893 350 N CB 1.912 40.367 38.487 -0.053 0.000 1.512 350 N HN -0.059 nan 8.380 nan 0.000 0.497 351 T N -0.838 113.606 114.554 -0.183 0.000 3.160 351 T HA -0.031 4.319 4.350 0.000 0.000 0.257 351 T C 0.880 175.579 174.700 -0.002 0.000 1.147 351 T CA 0.625 62.595 62.100 -0.215 0.000 1.064 351 T CB 0.096 68.703 68.868 -0.435 0.000 0.949 351 T HN 0.348 nan 8.240 nan 0.000 0.526 352 D N 1.571 121.957 120.400 -0.025 0.000 2.349 352 D HA 0.231 4.871 4.640 0.000 0.000 0.215 352 D C 1.146 177.436 176.300 -0.017 0.000 1.016 352 D CA 0.073 54.066 54.000 -0.011 0.000 0.870 352 D CB -0.210 40.577 40.800 -0.023 0.000 0.917 352 D HN 0.528 nan 8.370 nan 0.000 0.524 353 A N 1.171 123.974 122.820 -0.029 0.000 3.260 353 A HA 0.157 4.477 4.320 0.000 0.000 0.268 353 A C 1.342 178.891 177.584 -0.060 0.000 1.491 353 A CA -0.330 51.667 52.037 -0.067 0.000 1.181 353 A CB -0.250 18.684 19.000 -0.109 0.000 1.137 353 A HN 0.167 nan 8.150 nan 0.000 0.642 354 E N 0.314 120.507 120.200 -0.011 0.000 2.276 354 E HA -0.019 4.332 4.350 0.000 0.000 0.193 354 E C 1.530 178.080 176.600 -0.084 0.000 0.983 354 E CA 1.157 57.561 56.400 0.007 0.000 0.861 354 E CB -0.938 28.796 29.700 0.056 0.000 0.817 354 E HN 0.372 nan 8.360 nan 0.000 0.485 355 G N 2.942 111.692 108.800 -0.083 0.000 2.469 355 G HA2 -0.366 3.594 3.960 0.000 0.000 0.219 355 G HA3 -0.366 3.594 3.960 0.000 0.000 0.219 355 G C 1.871 176.703 174.900 -0.114 0.000 1.150 355 G CA 1.511 46.556 45.100 -0.091 0.000 0.763 355 G HN 0.471 nan 8.290 nan 0.000 0.561 356 R N 0.213 120.626 120.500 -0.144 0.000 2.189 356 R HA 0.185 4.525 4.340 0.000 0.000 0.218 356 R C 2.179 178.401 176.300 -0.130 0.000 1.074 356 R CA 0.853 56.859 56.100 -0.157 0.000 0.991 356 R CB -0.519 29.562 30.300 -0.366 0.000 0.883 356 R HN 0.394 nan 8.270 nan 0.000 0.457 357 L N 0.812 121.938 121.223 -0.162 0.000 2.240 357 L HA -0.014 4.326 4.340 0.000 0.000 0.211 357 L C 2.258 179.052 176.870 -0.127 0.000 1.106 357 L CA 0.328 55.117 54.840 -0.085 0.000 0.793 357 L CB -0.037 41.998 42.059 -0.040 0.000 0.927 357 L HN 0.015 nan 8.230 nan 0.000 0.446 358 V N -0.109 119.668 119.914 -0.227 0.000 2.379 358 V HA -0.180 3.940 4.120 0.000 0.000 0.243 358 V C 2.322 178.217 176.094 -0.330 0.000 1.035 358 V CA 1.138 63.163 62.300 -0.459 0.000 1.035 358 V CB -0.109 31.314 31.823 -0.666 0.000 0.673 358 V HN 0.283 nan 8.190 nan 0.000 0.457 359 L N 0.710 121.808 121.223 -0.207 0.000 2.042 359 L HA -0.251 4.089 4.340 0.000 0.000 0.210 359 L C 2.879 179.683 176.870 -0.110 0.000 1.076 359 L CA 1.983 56.762 54.840 -0.102 0.000 0.749 359 L CB -1.003 41.046 42.059 -0.017 0.000 0.893 359 L HN 0.662 nan 8.230 nan 0.000 0.432 360 C N -1.092 118.061 119.300 -0.245 0.000 2.413 360 C HA -0.169 4.292 4.460 0.000 0.000 0.276 360 C C 2.232 177.053 174.990 -0.281 0.000 1.248 360 C CA 0.653 59.321 59.018 -0.583 0.000 1.742 360 C CB -1.023 25.776 27.740 -1.568 0.000 2.017 360 C HN 0.488 nan 8.230 nan 0.000 0.481 361 D N 1.139 121.469 120.400 -0.117 0.000 2.144 361 D HA -0.044 4.596 4.640 0.000 0.000 0.200 361 D C 2.424 178.811 176.300 0.145 0.000 0.978 361 D CA 1.359 55.387 54.000 0.047 0.000 0.833 361 D CB -0.279 40.589 40.800 0.113 0.000 0.961 361 D HN 0.488 nan 8.370 nan 0.000 0.470 362 V N 0.912 120.913 119.914 0.144 0.000 2.515 362 V HA -0.157 3.963 4.120 0.000 0.000 0.250 362 V C 2.546 178.792 176.094 0.253 0.000 1.058 362 V CA 0.904 63.333 62.300 0.215 0.000 1.064 362 V CB -0.383 31.535 31.823 0.158 0.000 0.675 362 V HN 0.189 nan 8.190 nan 0.000 0.461 363 L N -0.242 121.091 121.223 0.182 0.000 2.141 363 L HA -0.131 4.209 4.340 0.000 0.000 0.209 363 L C 2.552 179.593 176.870 0.285 0.000 1.094 363 L CA 1.605 56.596 54.840 0.251 0.000 0.763 363 L CB -0.746 41.414 42.059 0.167 0.000 0.908 363 L HN 0.350 nan 8.230 nan 0.000 0.437 364 T N -1.631 113.048 114.554 0.209 0.000 2.851 364 T HA -0.195 4.156 4.350 0.000 0.000 0.262 364 T C 1.670 176.458 174.700 0.146 0.000 1.043 364 T CA 0.904 63.107 62.100 0.172 0.000 1.140 364 T CB -0.299 68.659 68.868 0.151 0.000 0.872 364 T HN 0.286 nan 8.240 nan 0.000 0.446 365 Y N 2.795 123.132 120.300 0.061 0.000 2.114 365 Y HA -0.208 4.342 4.550 0.000 0.000 0.282 365 Y C 2.248 178.116 175.900 -0.053 0.000 1.165 365 Y CA 1.418 59.520 58.100 0.004 0.000 1.148 365 Y CB -0.517 37.967 38.460 0.039 0.000 0.972 365 Y HN 0.111 nan 8.280 nan 0.000 0.504 366 V N -1.655 118.332 119.914 0.122 0.000 3.444 366 V HA -0.107 4.013 4.120 0.000 0.000 0.271 366 V C 1.538 177.605 176.094 -0.045 0.000 1.188 366 V CA 1.548 63.885 62.300 0.062 0.000 1.168 366 V CB -0.777 31.247 31.823 0.334 0.000 0.810 366 V HN 0.471 nan 8.190 nan 0.000 0.500 367 E N 1.971 122.170 120.200 -0.000 0.000 2.153 367 E HA -0.233 4.117 4.350 0.000 0.000 0.194 367 E C 2.317 178.843 176.600 -0.124 0.000 0.988 367 E CA 1.518 57.956 56.400 0.064 0.000 0.811 367 E CB -0.285 29.459 29.700 0.074 0.000 0.746 367 E HN 0.837 nan 8.360 nan 0.000 0.466 368 R N 0.583 120.849 120.500 -0.390 0.000 2.200 368 R HA -0.135 4.205 4.340 0.000 0.000 0.234 368 R C 1.169 177.233 176.300 -0.394 0.000 1.127 368 R CA 1.246 57.058 56.100 -0.479 0.000 0.989 368 R CB -0.400 29.453 30.300 -0.745 0.000 0.869 368 R HN 0.127 nan 8.270 nan 0.000 0.459 369 F N 1.533 121.434 119.950 -0.082 0.000 2.765 369 F HA 0.223 4.750 4.527 0.000 0.000 0.302 369 F C 0.039 175.819 175.800 -0.032 0.000 1.111 369 F CA -0.410 57.559 58.000 -0.051 0.000 1.359 369 F CB -0.208 38.767 39.000 -0.042 0.000 1.097 369 F HN 0.033 nan 8.300 nan 0.000 0.577 370 E N 0.376 120.638 120.200 0.103 0.000 2.210 370 E HA -0.195 4.155 4.350 0.000 0.000 0.201 370 E C -2.308 174.342 176.600 0.084 0.000 1.339 370 E CA -0.192 56.258 56.400 0.083 0.000 0.699 370 E CB -1.566 28.170 29.700 0.061 0.000 1.126 370 E HN 0.230 nan 8.360 nan 0.000 0.355 371 P HA -0.108 nan 4.420 nan 0.000 0.266 371 P C 0.621 177.933 177.300 0.020 0.000 1.195 371 P CA 0.418 63.520 63.100 0.003 0.000 0.768 371 P CB 0.978 32.587 31.700 -0.151 0.000 0.838 372 E N 2.161 122.379 120.200 0.031 0.000 2.112 372 E HA -0.004 4.346 4.350 0.000 0.000 0.190 372 E C 0.058 176.692 176.600 0.056 0.000 0.979 372 E CA 0.726 57.154 56.400 0.046 0.000 0.814 372 E CB 0.268 29.999 29.700 0.052 0.000 0.762 372 E HN 0.583 nan 8.360 nan 0.000 0.460 373 A N 0.353 123.206 122.820 0.054 0.000 2.517 373 A HA 0.548 4.868 4.320 0.000 0.000 0.297 373 A C -1.352 176.240 177.584 0.012 0.000 1.050 373 A CA -0.627 51.457 52.037 0.077 0.000 0.694 373 A CB 1.942 21.042 19.000 0.166 0.000 1.277 373 A HN -0.051 nan 8.150 nan 0.000 0.400 374 V N 2.885 122.811 119.914 0.020 0.000 2.487 374 V HA 0.558 4.678 4.120 0.000 0.000 0.298 374 V C -0.596 175.591 176.094 0.154 0.000 1.028 374 V CA -0.208 62.100 62.300 0.014 0.000 0.860 374 V CB 1.408 33.106 31.823 -0.209 0.000 0.991 374 V HN 0.712 nan 8.190 nan 0.000 0.427 375 I N 4.229 124.847 120.570 0.079 0.000 2.439 375 I HA 0.409 4.579 4.170 0.000 0.000 0.285 375 I C -0.723 175.446 176.117 0.087 0.000 1.021 375 I CA -0.579 60.718 61.300 -0.005 0.000 1.091 375 I CB 2.044 39.954 38.000 -0.150 0.000 1.242 375 I HN 0.785 nan 8.210 nan 0.000 0.439 376 D N 6.002 126.504 120.400 0.170 0.000 2.229 376 D HA 0.550 5.190 4.640 0.000 0.000 0.249 376 D C -0.859 175.528 176.300 0.145 0.000 1.027 376 D CA -0.510 53.624 54.000 0.224 0.000 0.923 376 D CB 2.042 43.066 40.800 0.374 0.000 1.174 376 D HN 0.145 nan 8.370 nan 0.000 0.443 377 V N 0.603 120.590 119.914 0.122 0.000 2.482 377 V HA 0.757 4.877 4.120 0.000 0.000 0.295 377 V C -0.484 175.668 176.094 0.096 0.000 1.026 377 V CA -0.659 61.681 62.300 0.067 0.000 0.856 377 V CB 0.780 32.626 31.823 0.038 0.000 1.001 377 V HN 0.962 nan 8.190 nan 0.000 0.424 378 A N 2.653 125.533 122.820 0.100 0.000 2.488 378 A HA 0.750 5.070 4.320 0.000 0.000 0.298 378 A C 0.042 177.689 177.584 0.106 0.000 1.044 378 A CA -0.480 51.630 52.037 0.121 0.000 0.693 378 A CB 1.687 20.796 19.000 0.180 0.000 1.272 378 A HN 0.899 nan 8.150 nan 0.000 0.402 379 T N 1.533 116.161 114.554 0.123 0.000 3.781 379 T HA 0.305 4.655 4.350 0.000 0.000 0.286 379 T C 0.722 175.499 174.700 0.127 0.000 1.277 379 T CA -0.092 62.103 62.100 0.158 0.000 1.136 379 T CB -0.251 68.789 68.868 0.287 0.000 1.202 379 T HN 0.478 nan 8.240 nan 0.000 0.884 380 L N 2.891 124.180 121.223 0.110 0.000 2.145 380 L HA 0.301 4.641 4.340 0.000 0.000 0.201 380 L C 1.234 178.146 176.870 0.069 0.000 1.075 380 L CA 1.274 56.176 54.840 0.103 0.000 0.773 380 L CB 0.016 42.183 42.059 0.181 0.000 0.936 380 L HN 0.886 nan 8.230 nan 0.000 0.451 381 T N -5.345 109.243 114.554 0.057 0.000 2.903 381 T HA 0.508 4.858 4.350 0.000 0.000 0.299 381 T C 0.838 175.540 174.700 0.004 0.000 1.093 381 T CA -0.324 61.795 62.100 0.032 0.000 1.002 381 T CB 1.286 70.174 68.868 0.033 0.000 1.127 381 T HN 0.081 nan 8.240 nan 0.000 0.488 382 G N 0.608 109.409 108.800 0.002 0.000 2.408 382 G HA2 0.080 4.040 3.960 0.000 0.000 0.217 382 G HA3 0.080 4.040 3.960 0.000 0.000 0.217 382 G C 1.685 176.558 174.900 -0.045 0.000 1.150 382 G CA 0.783 45.872 45.100 -0.019 0.000 0.776 382 G HN 1.204 nan 8.290 nan 0.000 0.542 383 A N 0.006 122.811 122.820 -0.025 0.000 1.948 383 A HA -0.185 4.135 4.320 0.000 0.000 0.220 383 A C 2.567 180.118 177.584 -0.053 0.000 1.177 383 A CA 1.882 53.902 52.037 -0.029 0.000 0.636 383 A CB -1.223 17.776 19.000 -0.003 0.000 0.815 383 A HN 0.501 nan 8.150 nan 0.000 0.449 384 C N -0.912 118.355 119.300 -0.056 0.000 2.425 384 C HA -0.034 4.426 4.460 0.000 0.000 0.277 384 C C 2.711 177.614 174.990 -0.145 0.000 1.280 384 C CA 1.254 60.224 59.018 -0.081 0.000 1.744 384 C CB -1.396 26.301 27.740 -0.072 0.000 1.989 384 C HN 0.442 nan 8.230 nan 0.000 0.491 385 V N 0.966 120.773 119.914 -0.178 0.000 2.358 385 V HA -0.191 3.929 4.120 0.000 0.000 0.246 385 V C 2.286 178.218 176.094 -0.271 0.000 1.047 385 V CA 2.205 64.328 62.300 -0.295 0.000 1.035 385 V CB -0.613 31.023 31.823 -0.311 0.000 0.658 385 V HN 0.547 nan 8.190 nan 0.000 0.452 386 I N 0.254 120.720 120.570 -0.173 0.000 2.439 386 I HA -0.171 4.000 4.170 0.000 0.000 0.251 386 I C 2.612 178.653 176.117 -0.126 0.000 1.139 386 I CA 1.262 62.479 61.300 -0.138 0.000 1.438 386 I CB -0.464 37.486 38.000 -0.084 0.000 1.085 386 I HN 0.308 nan 8.210 nan 0.000 0.427 387 A N 0.627 123.379 122.820 -0.113 0.000 1.872 387 A HA -0.035 4.285 4.320 0.000 0.000 0.214 387 A C 1.982 179.487 177.584 -0.132 0.000 1.187 387 A CA 1.317 53.297 52.037 -0.095 0.000 0.614 387 A CB -0.344 18.618 19.000 -0.063 0.000 0.826 387 A HN 0.424 nan 8.150 nan 0.000 0.442 388 L N -1.711 119.413 121.223 -0.164 0.000 3.016 388 L HA 0.378 4.718 4.340 0.000 0.000 0.267 388 L C 1.213 177.928 176.870 -0.258 0.000 1.182 388 L CA 0.131 54.856 54.840 -0.191 0.000 0.997 388 L CB 0.212 42.184 42.059 -0.146 0.000 1.354 388 L HN 0.650 nan 8.230 nan 0.000 0.569 389 G N 0.388 108.986 108.800 -0.336 0.000 2.575 389 G HA2 -0.324 3.636 3.960 0.000 0.000 0.267 389 G HA3 -0.324 3.636 3.960 0.000 0.000 0.267 389 G C 0.285 174.788 174.900 -0.660 0.000 1.264 389 G CA 0.193 44.973 45.100 -0.534 0.000 0.935 389 G HN 0.340 nan 8.290 nan 0.000 0.568 390 H N 0.500 119.206 119.070 -0.606 0.000 2.551 390 H HA 0.133 4.689 4.556 0.000 0.000 0.271 390 H C 1.921 176.999 175.328 -0.417 0.000 0.984 390 H CA 1.128 56.872 56.048 -0.507 0.000 1.164 390 H CB 0.228 29.718 29.762 -0.453 0.000 1.437 390 H HN 0.590 nan 8.280 nan 0.000 0.550 391 H N -0.344 118.694 119.070 -0.053 0.000 2.516 391 H HA 0.267 4.824 4.556 0.000 0.000 0.284 391 H C 0.705 175.994 175.328 -0.065 0.000 0.999 391 H CA 0.283 56.297 56.048 -0.055 0.000 1.303 391 H CB 1.532 31.255 29.762 -0.064 0.000 1.452 391 H HN 0.154 nan 8.280 nan 0.000 0.530 392 I N 1.349 121.914 120.570 -0.009 0.000 2.498 392 I HA 0.133 4.303 4.170 0.000 0.000 0.290 392 I C -0.095 175.998 176.117 -0.040 0.000 1.032 392 I CA -0.531 60.764 61.300 -0.008 0.000 1.073 392 I CB 2.519 40.514 38.000 -0.009 0.000 1.251 392 I HN -0.148 nan 8.210 nan 0.000 0.426 393 T N 4.044 118.582 114.554 -0.026 0.000 2.919 393 T HA 0.263 4.614 4.350 0.000 0.000 0.302 393 T C 0.450 175.127 174.700 -0.039 0.000 1.031 393 T CA -0.260 61.807 62.100 -0.055 0.000 1.127 393 T CB 0.922 69.751 68.868 -0.064 0.000 0.952 393 T HN 0.767 nan 8.240 nan 0.000 0.540 394 G N 1.881 110.631 108.800 -0.083 0.000 2.390 394 G HA2 0.516 4.476 3.960 0.000 0.000 0.270 394 G HA3 0.516 4.476 3.960 0.000 0.000 0.270 394 G C -1.056 173.750 174.900 -0.158 0.000 1.211 394 G CA -0.365 44.691 45.100 -0.074 0.000 0.842 394 G HN 0.557 nan 8.290 nan 0.000 0.519 395 L N 2.265 123.413 121.223 -0.124 0.000 2.386 395 L HA 0.882 5.222 4.340 0.000 0.000 0.271 395 L C -0.580 176.186 176.870 -0.173 0.000 0.993 395 L CA -1.166 53.556 54.840 -0.198 0.000 0.819 395 L CB 1.883 43.834 42.059 -0.182 0.000 1.294 395 L HN 0.562 nan 8.230 nan 0.000 0.414 396 M N 3.740 123.216 119.600 -0.207 0.000 2.593 396 M HA 0.938 5.418 4.480 0.000 0.000 0.290 396 M C -0.910 175.178 176.300 -0.353 0.000 1.244 396 M CA -0.278 54.925 55.300 -0.161 0.000 0.857 396 M CB 2.507 35.117 32.600 0.015 0.000 1.738 396 M HN 0.872 nan 8.290 nan 0.000 0.461 397 A N 0.983 123.644 122.820 -0.265 0.000 2.601 397 A HA 0.623 4.943 4.320 0.000 0.000 0.291 397 A C -1.063 176.543 177.584 0.038 0.000 1.075 397 A CA -0.751 51.102 52.037 -0.307 0.000 0.671 397 A CB 0.936 19.777 19.000 -0.264 0.000 1.277 397 A HN 0.913 nan 8.150 nan 0.000 0.417 398 N N -0.041 118.808 118.700 0.248 0.000 2.203 398 N HA 0.189 4.929 4.740 0.000 0.000 0.207 398 N C -0.332 175.329 175.510 0.251 0.000 1.130 398 N CA 0.368 53.602 53.050 0.307 0.000 0.861 398 N CB 0.181 38.931 38.487 0.438 0.000 1.005 398 N HN 0.682 nan 8.380 nan 0.000 0.507 399 H N -0.194 118.905 119.070 0.049 0.000 3.181 399 H HA 0.420 4.976 4.556 0.000 0.000 0.331 399 H C 0.089 175.371 175.328 -0.077 0.000 0.988 399 H CA -0.654 55.404 56.048 0.016 0.000 1.449 399 H CB 0.720 30.520 29.762 0.064 0.000 1.749 399 H HN -0.164 nan 8.280 nan 0.000 0.501 400 N N 4.809 123.279 118.700 -0.382 0.000 2.104 400 N HA -0.102 4.638 4.740 0.000 0.000 0.190 400 N C -1.169 173.997 175.510 -0.573 0.000 1.024 400 N CA 1.244 54.006 53.050 -0.480 0.000 0.853 400 N CB -0.872 37.410 38.487 -0.342 0.000 1.008 400 N HN 0.551 nan 8.380 nan 0.000 0.424 401 P HA -0.083 nan 4.420 nan 0.000 0.217 401 P C 1.750 179.011 177.300 -0.065 0.000 1.150 401 P CA 0.557 63.531 63.100 -0.210 0.000 0.832 401 P CB 0.037 31.635 31.700 -0.169 0.000 0.787 402 L N -0.134 121.085 121.223 -0.006 0.000 2.056 402 L HA -0.060 4.280 4.340 0.000 0.000 0.207 402 L C 2.213 179.036 176.870 -0.078 0.000 1.078 402 L CA 2.000 56.889 54.840 0.083 0.000 0.749 402 L CB -1.645 40.509 42.059 0.158 0.000 0.901 402 L HN -0.120 nan 8.230 nan 0.000 0.433 403 A N -1.161 121.538 122.820 -0.202 0.000 1.883 403 A HA -0.264 4.057 4.320 0.000 0.000 0.217 403 A C 2.197 179.666 177.584 -0.192 0.000 1.186 403 A CA 1.877 53.755 52.037 -0.265 0.000 0.624 403 A CB -1.019 17.759 19.000 -0.370 0.000 0.822 403 A HN 0.668 nan 8.150 nan 0.000 0.444 404 H N -0.225 118.793 119.070 -0.088 0.000 2.353 404 H HA -0.089 4.467 4.556 0.000 0.000 0.300 404 H C 2.043 177.360 175.328 -0.018 0.000 1.090 404 H CA 1.613 57.618 56.048 -0.071 0.000 1.327 404 H CB -0.424 29.299 29.762 -0.066 0.000 1.383 404 H HN 0.684 nan 8.280 nan 0.000 0.508 405 E N 0.248 120.534 120.200 0.143 0.000 2.077 405 E HA -0.114 4.236 4.350 0.000 0.000 0.193 405 E C 2.362 179.071 176.600 0.181 0.000 0.989 405 E CA 0.671 57.191 56.400 0.200 0.000 0.800 405 E CB -0.008 29.891 29.700 0.332 0.000 0.746 405 E HN 0.332 nan 8.360 nan 0.000 0.452 406 L N 0.610 121.852 121.223 0.031 0.000 2.072 406 L HA -0.147 4.193 4.340 0.000 0.000 0.205 406 L C 2.369 179.226 176.870 -0.023 0.000 1.079 406 L CA 0.365 55.167 54.840 -0.062 0.000 0.752 406 L CB -0.231 41.683 42.059 -0.242 0.000 0.906 406 L HN 0.175 nan 8.230 nan 0.000 0.436 407 I N 0.442 120.993 120.570 -0.032 0.000 2.208 407 I HA -0.276 3.894 4.170 0.000 0.000 0.245 407 I C 2.814 178.933 176.117 0.003 0.000 1.097 407 I CA 1.686 62.968 61.300 -0.030 0.000 1.363 407 I CB -1.381 36.584 38.000 -0.059 0.000 1.051 407 I HN 0.198 nan 8.210 nan 0.000 0.413 408 A N 0.824 123.662 122.820 0.031 0.000 1.902 408 A HA -0.103 4.217 4.320 0.000 0.000 0.217 408 A C 2.585 180.196 177.584 0.045 0.000 1.181 408 A CA 1.930 53.987 52.037 0.032 0.000 0.623 408 A CB -0.787 18.244 19.000 0.052 0.000 0.818 408 A HN 0.409 nan 8.150 nan 0.000 0.443 409 A N 0.349 123.224 122.820 0.090 0.000 1.902 409 A HA -0.126 4.194 4.320 0.000 0.000 0.217 409 A C 2.530 180.147 177.584 0.055 0.000 1.181 409 A CA 2.458 54.563 52.037 0.114 0.000 0.623 409 A CB -1.025 18.090 19.000 0.193 0.000 0.818 409 A HN 1.068 nan 8.150 nan 0.000 0.443 410 S N -0.203 115.514 115.700 0.029 0.000 2.399 410 S HA -0.197 4.273 4.470 0.000 0.000 0.231 410 S C 1.653 176.244 174.600 -0.016 0.000 1.022 410 S CA 1.540 59.744 58.200 0.007 0.000 0.983 410 S CB -0.397 62.805 63.200 0.004 0.000 0.803 410 S HN 0.675 nan 8.310 nan 0.000 0.480 411 E N 1.105 121.288 120.200 -0.029 0.000 2.051 411 E HA -0.093 4.257 4.350 0.000 0.000 0.189 411 E C 2.543 179.037 176.600 -0.177 0.000 0.979 411 E CA 1.192 57.549 56.400 -0.071 0.000 0.803 411 E CB -0.221 29.446 29.700 -0.055 0.000 0.761 411 E HN 0.657 nan 8.360 nan 0.000 0.451 412 Q N 0.418 120.101 119.800 -0.195 0.000 2.077 412 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 412 Q C 2.330 177.992 176.000 -0.564 0.000 0.989 412 Q CA 1.979 57.523 55.803 -0.432 0.000 0.853 412 Q CB -0.193 28.472 28.738 -0.121 0.000 0.907 412 Q HN 0.230 nan 8.270 nan 0.000 0.418 413 S N -0.985 114.622 115.700 -0.156 0.000 2.561 413 S HA 0.110 4.580 4.470 0.000 0.000 0.225 413 S C 1.392 175.979 174.600 -0.022 0.000 0.977 413 S CA 0.404 58.608 58.200 0.007 0.000 0.926 413 S CB 0.181 63.430 63.200 0.083 0.000 0.769 413 S HN 0.564 nan 8.310 nan 0.000 0.533 414 G N 1.204 109.952 108.800 -0.087 0.000 2.176 414 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 414 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 414 G C -0.236 174.654 174.900 -0.017 0.000 1.024 414 G CA 0.260 45.328 45.100 -0.053 0.000 0.755 414 G HN 0.679 nan 8.290 nan 0.000 0.507 415 D N -0.139 120.255 120.400 -0.010 0.000 2.513 415 D HA 0.244 4.884 4.640 0.000 0.000 0.295 415 D C 0.935 177.236 176.300 0.002 0.000 1.202 415 D CA -0.609 53.391 54.000 -0.001 0.000 0.849 415 D CB 0.099 40.902 40.800 0.004 0.000 1.116 415 D HN 0.354 nan 8.370 nan 0.000 0.502 416 R N 0.706 121.213 120.500 0.011 0.000 2.679 416 R HA 0.529 4.869 4.340 0.000 0.000 0.268 416 R C -0.001 176.324 176.300 0.042 0.000 1.044 416 R CA 0.068 56.188 56.100 0.034 0.000 1.105 416 R CB 1.072 31.405 30.300 0.055 0.000 0.989 416 R HN 0.355 nan 8.270 nan 0.000 0.447 417 A N 2.896 125.754 122.820 0.064 0.000 2.435 417 A HA 0.660 4.980 4.320 0.000 0.000 0.296 417 A C -1.745 175.953 177.584 0.190 0.000 1.147 417 A CA -0.655 51.419 52.037 0.063 0.000 0.775 417 A CB 2.039 21.027 19.000 -0.019 0.000 1.340 417 A HN 0.782 nan 8.150 nan 0.000 0.427 418 W N 1.670 122.922 121.300 -0.081 0.000 3.259 418 W HA 0.450 5.110 4.660 0.000 0.000 0.331 418 W C -0.805 175.667 176.519 -0.079 0.000 1.144 418 W CA -0.432 56.873 57.345 -0.065 0.000 1.227 418 W CB 1.482 30.908 29.460 -0.056 0.000 1.371 418 W HN 0.929 nan 8.180 nan 0.000 0.491 419 R N 4.557 124.831 120.500 -0.377 0.000 2.490 419 R HA 0.522 4.862 4.340 0.000 0.000 0.280 419 R C -0.838 175.393 176.300 -0.115 0.000 1.077 419 R CA 0.038 55.991 56.100 -0.245 0.000 1.065 419 R CB 0.707 30.826 30.300 -0.302 0.000 1.003 419 R HN 0.559 nan 8.270 nan 0.000 0.470 420 L N 5.848 127.045 121.223 -0.044 0.000 2.342 420 L HA 0.573 4.913 4.340 0.000 0.000 0.271 420 L C -1.974 174.860 176.870 -0.060 0.000 1.008 420 L CA -2.366 52.469 54.840 -0.007 0.000 0.818 420 L CB 2.190 44.247 42.059 -0.003 0.000 1.296 420 L HN 0.632 nan 8.230 nan 0.000 0.427 421 P HA 0.327 nan 4.420 nan 0.000 0.276 421 P C -0.860 176.361 177.300 -0.131 0.000 1.244 421 P CA -0.388 62.675 63.100 -0.062 0.000 0.801 421 P CB 1.737 33.437 31.700 0.000 0.000 1.006 422 L N -0.036 121.167 121.223 -0.034 0.000 2.664 422 L HA 0.862 5.202 4.340 0.000 0.000 0.253 422 L C 0.731 177.687 176.870 0.144 0.000 1.293 422 L CA -0.699 54.143 54.840 0.004 0.000 1.280 422 L CB 1.003 43.115 42.059 0.089 0.000 1.993 422 L HN 0.705 nan 8.230 nan 0.000 0.577 423 G N -0.517 108.408 108.800 0.209 0.000 2.307 423 G HA2 -0.042 3.918 3.960 0.000 0.000 0.348 423 G HA3 -0.042 3.918 3.960 0.000 0.000 0.348 423 G C -0.681 174.347 174.900 0.214 0.000 1.603 423 G CA -0.595 44.651 45.100 0.244 0.000 0.961 423 G HN 0.488 nan 8.290 nan 0.000 0.686 424 D N 0.283 120.750 120.400 0.112 0.000 2.158 424 D HA -0.096 4.544 4.640 0.000 0.000 0.197 424 D C 2.133 178.455 176.300 0.036 0.000 0.995 424 D CA 1.742 55.778 54.000 0.061 0.000 0.846 424 D CB 0.197 41.013 40.800 0.027 0.000 0.941 424 D HN 0.720 nan 8.370 nan 0.000 0.456 425 E N -0.793 119.400 120.200 -0.013 0.000 2.150 425 E HA -0.163 4.187 4.350 0.000 0.000 0.193 425 E C 1.862 178.367 176.600 -0.158 0.000 0.985 425 E CA 0.693 57.012 56.400 -0.134 0.000 0.814 425 E CB -0.078 29.462 29.700 -0.267 0.000 0.752 425 E HN 0.437 nan 8.360 nan 0.000 0.466 426 Y N 0.731 121.054 120.300 0.038 0.000 2.286 426 Y HA -0.096 4.454 4.550 0.000 0.000 0.293 426 Y C 2.472 178.404 175.900 0.054 0.000 1.124 426 Y CA 0.608 58.738 58.100 0.050 0.000 1.178 426 Y CB 0.010 38.507 38.460 0.062 0.000 1.010 426 Y HN -0.049 nan 8.280 nan 0.000 0.536 427 Q N 0.650 120.567 119.800 0.195 0.000 2.135 427 Q HA -0.237 4.104 4.340 0.000 0.000 0.204 427 Q C 1.845 177.894 176.000 0.082 0.000 0.981 427 Q CA 1.553 57.429 55.803 0.122 0.000 0.856 427 Q CB -0.357 28.425 28.738 0.073 0.000 0.902 427 Q HN 0.625 nan 8.270 nan 0.000 0.425 428 E N 0.574 120.805 120.200 0.052 0.000 2.265 428 E HA -0.177 4.173 4.350 0.000 0.000 0.196 428 E C 1.793 178.416 176.600 0.038 0.000 0.996 428 E CA 0.563 56.979 56.400 0.027 0.000 0.832 428 E CB 0.035 29.734 29.700 -0.002 0.000 0.756 428 E HN 0.425 nan 8.360 nan 0.000 0.491 429 Q N -0.202 119.635 119.800 0.061 0.000 2.488 429 Q HA -0.040 4.300 4.340 0.000 0.000 0.211 429 Q C 1.425 177.478 176.000 0.088 0.000 0.967 429 Q CA 0.512 56.357 55.803 0.070 0.000 0.926 429 Q CB 0.184 28.977 28.738 0.092 0.000 0.992 429 Q HN 0.341 nan 8.270 nan 0.000 0.506 430 L N 0.389 121.673 121.223 0.102 0.000 2.628 430 L HA 0.140 4.481 4.340 0.000 0.000 0.229 430 L C 0.216 177.144 176.870 0.096 0.000 1.137 430 L CA -0.160 54.756 54.840 0.126 0.000 0.909 430 L CB 0.136 42.298 42.059 0.171 0.000 1.137 430 L HN 0.109 nan 8.230 nan 0.000 0.470 431 E N 0.854 121.090 120.200 0.059 0.000 2.414 431 E HA 0.090 4.440 4.350 0.000 0.000 0.263 431 E C 0.019 176.640 176.600 0.035 0.000 1.000 431 E CA 0.141 56.560 56.400 0.031 0.000 0.914 431 E CB 0.902 30.606 29.700 0.007 0.000 0.948 431 E HN 0.024 nan 8.360 nan 0.000 0.444 432 S N 2.211 117.922 115.700 0.018 0.000 2.536 432 S HA 0.255 4.726 4.470 0.000 0.000 0.287 432 S C 0.116 174.647 174.600 -0.116 0.000 1.101 432 S CA -0.858 57.352 58.200 0.017 0.000 0.950 432 S CB 0.958 64.220 63.200 0.103 0.000 1.056 432 S HN 0.439 nan 8.310 nan 0.000 0.481 433 N N 2.249 120.755 118.700 -0.322 0.000 2.461 433 N HA 0.177 4.918 4.740 0.000 0.000 0.188 433 N C 0.059 175.029 175.510 -0.900 0.000 1.134 433 N CA 0.624 53.281 53.050 -0.654 0.000 0.878 433 N CB -0.163 37.751 38.487 -0.954 0.000 0.972 433 N HN 0.613 nan 8.380 nan 0.000 0.456 434 F N -0.706 119.258 119.950 0.024 0.000 2.778 434 F HA 0.500 5.027 4.527 0.000 0.000 0.314 434 F C 0.984 176.803 175.800 0.031 0.000 1.073 434 F CA -0.439 57.577 58.000 0.025 0.000 1.218 434 F CB 0.237 39.252 39.000 0.026 0.000 1.037 434 F HN -0.139 nan 8.300 nan 0.000 0.594 435 A N -0.371 122.540 122.820 0.151 0.000 2.504 435 A HA 0.497 4.817 4.320 0.000 0.000 0.285 435 A C 0.150 177.774 177.584 0.067 0.000 1.261 435 A CA -0.395 51.714 52.037 0.121 0.000 0.741 435 A CB 0.230 19.326 19.000 0.159 0.000 1.327 435 A HN -0.057 nan 8.150 nan 0.000 0.441 436 D N -0.038 120.397 120.400 0.057 0.000 2.219 436 D HA 0.036 4.676 4.640 0.000 0.000 0.205 436 D C 0.716 177.029 176.300 0.023 0.000 0.970 436 D CA 2.144 56.152 54.000 0.013 0.000 0.851 436 D CB -0.112 40.677 40.800 -0.019 0.000 0.943 436 D HN 0.608 nan 8.370 nan 0.000 0.488 437 M N -2.455 117.195 119.600 0.083 0.000 2.790 437 M HA 0.605 5.085 4.480 0.000 0.000 0.272 437 M C -1.968 174.452 176.300 0.201 0.000 1.168 437 M CA -1.037 54.336 55.300 0.122 0.000 0.829 437 M CB 2.134 34.800 32.600 0.110 0.000 1.675 437 M HN -0.242 nan 8.290 nan 0.000 0.505 438 A N 1.258 124.206 122.820 0.214 0.000 2.281 438 A HA 0.626 4.946 4.320 0.000 0.000 0.329 438 A C 0.374 178.116 177.584 0.264 0.000 1.122 438 A CA -0.373 51.788 52.037 0.205 0.000 0.850 438 A CB 0.527 19.615 19.000 0.147 0.000 1.207 438 A HN 0.995 nan 8.150 nan 0.000 0.495 439 N N 0.216 119.001 118.700 0.143 0.000 2.398 439 N HA 0.048 4.788 4.740 0.000 0.000 0.188 439 N C 0.092 175.528 175.510 -0.123 0.000 1.122 439 N CA 0.783 53.793 53.050 -0.066 0.000 0.866 439 N CB -0.300 38.068 38.487 -0.200 0.000 0.970 439 N HN 0.745 nan 8.380 nan 0.000 0.462 440 I N -6.176 114.398 120.570 0.007 0.000 2.969 440 I HA 0.688 4.858 4.170 0.000 0.000 0.307 440 I C 0.237 176.393 176.117 0.065 0.000 1.149 440 I CA -1.369 59.938 61.300 0.011 0.000 1.008 440 I CB 2.177 40.174 38.000 -0.006 0.000 1.232 440 I HN -0.229 nan 8.210 nan 0.000 0.435 441 G N 1.690 110.534 108.800 0.073 0.000 3.651 441 G HA2 0.613 4.574 3.960 0.000 0.000 0.279 441 G HA3 0.613 4.574 3.960 0.000 0.000 0.279 441 G C 0.469 175.412 174.900 0.072 0.000 1.024 441 G CA -0.140 45.013 45.100 0.089 0.000 0.813 441 G HN 1.513 nan 8.290 nan 0.000 0.518 442 G N -0.067 108.765 108.800 0.054 0.000 2.712 442 G HA2 -0.199 3.761 3.960 0.000 0.000 0.683 442 G HA3 -0.199 3.761 3.960 0.000 0.000 0.683 442 G C 0.571 175.499 174.900 0.046 0.000 1.320 442 G CA -0.156 44.970 45.100 0.044 0.000 0.847 442 G HN 0.306 nan 8.290 nan 0.000 0.553 443 R N 0.552 121.074 120.500 0.037 0.000 2.073 443 R HA -0.006 4.334 4.340 0.000 0.000 0.234 443 R C -1.225 175.105 176.300 0.049 0.000 1.134 443 R CA 1.538 57.659 56.100 0.035 0.000 0.952 443 R CB -1.142 29.173 30.300 0.024 0.000 0.850 443 R HN 0.454 nan 8.270 nan 0.000 0.433 444 P HA -0.003 nan 4.420 nan 0.000 0.260 444 P C -0.066 177.310 177.300 0.126 0.000 1.185 444 P CA 1.085 64.232 63.100 0.078 0.000 0.763 444 P CB 0.433 32.172 31.700 0.066 0.000 0.776 445 G N 3.441 112.323 108.800 0.138 0.000 2.305 445 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 445 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 445 G C 1.260 176.220 174.900 0.101 0.000 1.036 445 G CA 0.234 45.429 45.100 0.157 0.000 0.887 445 G HN 0.753 nan 8.290 nan 0.000 0.505 446 G N -0.103 108.739 108.800 0.070 0.000 2.475 446 G HA2 0.089 4.049 3.960 0.000 0.000 0.220 446 G HA3 0.089 4.049 3.960 0.000 0.000 0.220 446 G C 1.861 176.790 174.900 0.049 0.000 1.125 446 G CA 2.185 47.318 45.100 0.056 0.000 0.755 446 G HN 1.586 nan 8.290 nan 0.000 0.565 447 A N 0.247 123.088 122.820 0.034 0.000 1.970 447 A HA 0.261 4.581 4.320 0.000 0.000 0.216 447 A C 2.352 179.969 177.584 0.055 0.000 1.170 447 A CA 0.799 52.865 52.037 0.048 0.000 0.645 447 A CB -0.156 18.857 19.000 0.021 0.000 0.816 447 A HN 0.361 nan 8.150 nan 0.000 0.447 448 I N 0.366 120.925 120.570 -0.018 0.000 2.233 448 I HA -0.199 3.971 4.170 0.000 0.000 0.243 448 I C 2.857 178.973 176.117 -0.001 0.000 1.093 448 I CA 1.772 63.008 61.300 -0.106 0.000 1.380 448 I CB -0.557 37.174 38.000 -0.447 0.000 1.067 448 I HN 0.505 nan 8.210 nan 0.000 0.413 449 T N -0.477 114.119 114.554 0.070 0.000 2.833 449 T HA -0.124 4.226 4.350 0.000 0.000 0.269 449 T C 1.987 176.785 174.700 0.165 0.000 1.054 449 T CA 1.020 63.211 62.100 0.151 0.000 1.135 449 T CB -0.504 68.466 68.868 0.170 0.000 0.869 449 T HN 0.334 nan 8.240 nan 0.000 0.466 450 A N 1.926 124.820 122.820 0.123 0.000 1.902 450 A HA 0.222 4.542 4.320 0.000 0.000 0.217 450 A C 2.752 180.428 177.584 0.154 0.000 1.181 450 A CA 1.724 53.830 52.037 0.115 0.000 0.623 450 A CB -1.653 17.393 19.000 0.077 0.000 0.818 450 A HN 0.619 nan 8.150 nan 0.000 0.443 451 G N -0.848 108.043 108.800 0.153 0.000 2.446 451 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 451 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 451 G C 1.608 176.668 174.900 0.268 0.000 1.168 451 G CA 1.317 46.541 45.100 0.207 0.000 0.771 451 G HN 0.521 nan 8.290 nan 0.000 0.551 452 C N -0.184 119.241 119.300 0.208 0.000 2.413 452 C HA -0.037 4.423 4.460 0.000 0.000 0.276 452 C C 2.429 177.520 174.990 0.168 0.000 1.236 452 C CA 0.761 59.886 59.018 0.178 0.000 1.735 452 C CB -1.258 26.586 27.740 0.173 0.000 2.031 452 C HN 0.474 nan 8.230 nan 0.000 0.474 453 F N 1.555 121.564 119.950 0.098 0.000 2.065 453 F HA -0.178 4.349 4.527 0.000 0.000 0.298 453 F C 2.126 178.049 175.800 0.204 0.000 1.112 453 F CA 1.737 59.824 58.000 0.145 0.000 1.212 453 F CB -0.542 38.533 39.000 0.125 0.000 0.975 453 F HN 0.125 nan 8.300 nan 0.000 0.476 454 L N 0.155 121.585 121.223 0.345 0.000 2.079 454 L HA -0.244 4.096 4.340 0.000 0.000 0.210 454 L C 2.721 179.460 176.870 -0.219 0.000 1.081 454 L CA 1.536 56.467 54.840 0.151 0.000 0.752 454 L CB -1.149 41.008 42.059 0.163 0.000 0.896 454 L HN 0.370 nan 8.230 nan 0.000 0.433 455 S N -0.167 115.363 115.700 -0.285 0.000 2.469 455 S HA -0.162 4.308 4.470 0.000 0.000 0.238 455 S C 1.904 176.237 174.600 -0.444 0.000 0.998 455 S CA 0.642 58.507 58.200 -0.558 0.000 0.957 455 S CB -0.409 62.726 63.200 -0.108 0.000 0.764 455 S HN 0.419 nan 8.310 nan 0.000 0.514 456 R N -0.372 119.883 120.500 -0.409 0.000 2.316 456 R HA 0.140 4.480 4.340 0.000 0.000 0.202 456 R C 0.289 176.019 176.300 -0.949 0.000 1.029 456 R CA 0.760 56.464 56.100 -0.660 0.000 1.018 456 R CB -0.266 29.548 30.300 -0.811 0.000 0.888 456 R HN 0.560 nan 8.270 nan 0.000 0.471 457 F N -1.044 118.636 119.950 -0.450 0.000 2.706 457 F HA 0.105 4.632 4.527 0.000 0.000 0.313 457 F C 1.410 176.909 175.800 -0.501 0.000 1.096 457 F CA 0.026 57.795 58.000 -0.385 0.000 1.219 457 F CB 0.812 39.634 39.000 -0.297 0.000 1.051 457 F HN -0.126 nan 8.300 nan 0.000 0.568 458 T N -3.882 110.327 114.554 -0.575 0.000 3.228 458 T HA 0.235 4.585 4.350 0.000 0.000 0.278 458 T C 1.459 175.710 174.700 -0.748 0.000 1.014 458 T CA -0.268 61.310 62.100 -0.869 0.000 0.904 458 T CB -0.097 68.080 68.868 -1.152 0.000 1.110 458 T HN 0.085 nan 8.240 nan 0.000 0.541 459 R N 1.309 121.497 120.500 -0.521 0.000 2.189 459 R HA 0.117 4.457 4.340 0.000 0.000 0.223 459 R C 1.712 177.824 176.300 -0.313 0.000 1.092 459 R CA 0.890 56.785 56.100 -0.342 0.000 0.989 459 R CB -0.099 30.044 30.300 -0.262 0.000 0.876 459 R HN 0.391 nan 8.270 nan 0.000 0.457 460 K N -0.192 119.946 120.400 -0.436 0.000 2.505 460 K HA 0.007 4.327 4.320 0.000 0.000 0.192 460 K C -0.787 175.747 176.600 -0.111 0.000 1.025 460 K CA 0.297 56.434 56.287 -0.251 0.000 1.086 460 K CB 0.353 32.754 32.500 -0.164 0.000 0.840 460 K HN 0.136 nan 8.250 nan 0.000 0.514 461 Y N -3.578 116.724 120.300 0.004 0.000 2.677 461 Y HA 0.331 4.881 4.550 0.000 0.000 0.334 461 Y C -1.198 174.741 175.900 0.066 0.000 1.196 461 Y CA -2.261 55.854 58.100 0.026 0.000 1.059 461 Y CB -0.048 38.445 38.460 0.054 0.000 1.315 461 Y HN -0.264 nan 8.280 nan 0.000 0.455 462 N N 1.254 120.128 118.700 0.289 0.000 2.483 462 N HA 0.231 4.971 4.740 0.000 0.000 0.264 462 N C -1.323 174.464 175.510 0.463 0.000 1.197 462 N CA 0.335 53.499 53.050 0.190 0.000 0.927 462 N CB 0.510 38.929 38.487 -0.113 0.000 1.065 462 N HN 0.874 nan 8.380 nan 0.000 0.461 463 W N 1.717 123.142 121.300 0.209 0.000 3.217 463 W HA 0.668 5.328 4.660 0.000 0.000 0.323 463 W C -1.761 174.835 176.519 0.129 0.000 1.216 463 W CA -0.683 56.790 57.345 0.213 0.000 1.194 463 W CB 0.951 30.617 29.460 0.344 0.000 1.397 463 W HN 0.542 nan 8.180 nan 0.000 0.537 464 A N 3.172 125.491 122.820 -0.834 0.000 2.498 464 A HA 0.666 4.986 4.320 0.000 0.000 0.298 464 A C -2.241 174.741 177.584 -1.004 0.000 1.075 464 A CA -0.655 50.806 52.037 -0.960 0.000 0.714 464 A CB 1.628 20.334 19.000 -0.489 0.000 1.299 464 A HN 0.965 nan 8.150 nan 0.000 0.407 465 H N 0.898 119.451 119.070 -0.861 0.000 2.609 465 H HA 0.678 5.234 4.556 0.000 0.000 0.344 465 H C -1.839 173.352 175.328 -0.229 0.000 1.040 465 H CA -0.746 55.061 56.048 -0.403 0.000 1.216 465 H CB 0.936 30.550 29.762 -0.247 0.000 1.529 465 H HN 0.488 nan 8.280 nan 0.000 0.519 466 L N 4.695 125.645 121.223 -0.455 0.000 2.298 466 L HA 0.270 4.610 4.340 0.000 0.000 0.284 466 L C -0.302 176.281 176.870 -0.478 0.000 1.013 466 L CA -0.804 53.781 54.840 -0.425 0.000 0.824 466 L CB 1.419 43.350 42.059 -0.213 0.000 1.221 466 L HN 0.648 nan 8.230 nan 0.000 0.418 467 D N 4.886 124.981 120.400 -0.509 0.000 2.380 467 D HA 0.218 4.859 4.640 0.000 0.000 0.230 467 D C 0.601 176.819 176.300 -0.137 0.000 1.154 467 D CA -0.266 53.574 54.000 -0.267 0.000 0.859 467 D CB 1.226 41.919 40.800 -0.180 0.000 1.045 467 D HN 0.549 nan 8.370 nan 0.000 0.495 468 I N 0.848 121.378 120.570 -0.067 0.000 3.889 468 I HA 0.334 4.504 4.170 0.000 0.000 0.332 468 I C 1.469 177.559 176.117 -0.045 0.000 1.493 468 I CA -0.574 60.695 61.300 -0.051 0.000 1.158 468 I CB 0.529 38.519 38.000 -0.016 0.000 1.117 468 I HN 0.183 nan 8.210 nan 0.000 0.411 469 A N 1.678 124.470 122.820 -0.047 0.000 2.076 469 A HA -0.019 4.301 4.320 0.000 0.000 0.220 469 A C 2.171 179.570 177.584 -0.309 0.000 1.160 469 A CA 1.912 53.901 52.037 -0.080 0.000 0.653 469 A CB -0.840 18.139 19.000 -0.036 0.000 0.801 469 A HN 0.615 nan 8.150 nan 0.000 0.455 470 G N -1.900 106.741 108.800 -0.265 0.000 2.784 470 G HA2 0.146 4.106 3.960 0.000 0.000 0.208 470 G HA3 0.146 4.106 3.960 0.000 0.000 0.208 470 G C 1.325 176.097 174.900 -0.214 0.000 1.120 470 G CA 1.230 46.145 45.100 -0.308 0.000 0.774 470 G HN 0.646 nan 8.290 nan 0.000 0.528 471 T N -2.401 112.044 114.554 -0.183 0.000 3.040 471 T HA 0.474 4.824 4.350 0.000 0.000 0.250 471 T C 2.203 176.836 174.700 -0.112 0.000 1.058 471 T CA 0.982 63.007 62.100 -0.127 0.000 0.988 471 T CB 0.709 69.529 68.868 -0.080 0.000 0.993 471 T HN 0.154 nan 8.240 nan 0.000 0.519 472 A N 0.912 123.674 122.820 -0.097 0.000 2.067 472 A HA 0.485 4.805 4.320 0.000 0.000 0.217 472 A C 0.601 178.222 177.584 0.062 0.000 1.156 472 A CA 0.217 52.279 52.037 0.042 0.000 0.683 472 A CB -0.571 18.563 19.000 0.223 0.000 0.808 472 A HN 0.897 nan 8.150 nan 0.000 0.455 473 W N -1.831 119.311 121.300 -0.264 0.000 2.989 473 W HA 0.707 5.367 4.660 0.000 0.000 0.344 473 W C -1.169 175.163 176.519 -0.311 0.000 1.233 473 W CA -1.345 55.739 57.345 -0.435 0.000 1.187 473 W CB 0.452 29.363 29.460 -0.916 0.000 1.443 473 W HN -0.078 nan 8.180 nan 0.000 0.573 474 R N 1.428 121.878 120.500 -0.083 0.000 2.832 474 R HA 0.846 5.186 4.340 0.000 0.000 0.271 474 R C -0.465 175.875 176.300 0.067 0.000 0.996 474 R CA -0.926 55.067 56.100 -0.177 0.000 0.977 474 R CB 2.064 32.292 30.300 -0.120 0.000 1.168 474 R HN 0.545 nan 8.270 nan 0.000 0.482 475 S N -0.583 115.099 115.700 -0.030 0.000 2.753 475 S HA 0.855 5.325 4.470 0.000 0.000 0.302 475 S C 0.145 174.769 174.600 0.039 0.000 1.104 475 S CA -0.131 58.127 58.200 0.096 0.000 0.968 475 S CB 1.459 64.715 63.200 0.094 0.000 1.278 475 S HN 0.950 nan 8.310 nan 0.000 0.549 476 G N 1.053 109.886 108.800 0.054 0.000 2.632 476 G HA2 -0.213 3.747 3.960 0.000 0.000 0.224 476 G HA3 -0.213 3.747 3.960 0.000 0.000 0.224 476 G C 0.355 175.283 174.900 0.047 0.000 1.341 476 G CA 0.505 45.627 45.100 0.038 0.000 0.880 476 G HN 0.631 nan 8.290 nan 0.000 0.566 477 K N 0.052 120.475 120.400 0.038 0.000 2.147 477 K HA 0.271 4.591 4.320 0.000 0.000 0.205 477 K C 2.583 179.213 176.600 0.050 0.000 1.049 477 K CA 2.671 58.983 56.287 0.042 0.000 0.936 477 K CB -0.650 31.870 32.500 0.034 0.000 0.722 477 K HN 1.398 nan 8.250 nan 0.000 0.446 478 A N 0.656 123.502 122.820 0.044 0.000 2.327 478 A HA 0.069 4.389 4.320 0.000 0.000 0.228 478 A C 0.119 177.740 177.584 0.060 0.000 1.275 478 A CA -0.256 51.810 52.037 0.049 0.000 0.875 478 A CB -0.619 18.399 19.000 0.031 0.000 0.925 478 A HN 0.277 nan 8.150 nan 0.000 0.493 479 K N 0.692 121.139 120.400 0.079 0.000 2.513 479 K HA 0.199 4.519 4.320 0.000 0.000 0.275 479 K C 0.288 176.959 176.600 0.118 0.000 1.025 479 K CA 1.126 57.485 56.287 0.120 0.000 1.125 479 K CB -0.270 32.318 32.500 0.146 0.000 0.843 479 K HN 0.525 nan 8.250 nan 0.000 0.486 480 G N 1.840 110.687 108.800 0.078 0.000 2.404 480 G HA2 0.435 4.395 3.960 0.000 0.000 0.298 480 G HA3 0.435 4.395 3.960 0.000 0.000 0.298 480 G C -1.404 173.377 174.900 -0.198 0.000 1.577 480 G CA -0.485 44.624 45.100 0.014 0.000 0.847 480 G HN 0.755 nan 8.290 nan 0.000 0.598 481 A N -0.007 122.640 122.820 -0.288 0.000 2.425 481 A HA 0.600 4.920 4.320 0.000 0.000 0.242 481 A C 1.639 179.102 177.584 -0.202 0.000 1.077 481 A CA 1.069 52.905 52.037 -0.334 0.000 0.781 481 A CB 0.326 19.219 19.000 -0.178 0.000 1.020 481 A HN 2.012 nan 8.150 nan 0.000 0.494 482 T N -1.785 112.681 114.554 -0.147 0.000 3.037 482 T HA 0.411 4.761 4.350 0.000 0.000 0.252 482 T C 1.416 176.051 174.700 -0.108 0.000 1.073 482 T CA 1.120 63.148 62.100 -0.121 0.000 1.091 482 T CB 0.049 68.865 68.868 -0.087 0.000 0.935 482 T HN 2.432 nan 8.240 nan 0.000 0.488 483 G N 1.927 110.679 108.800 -0.081 0.000 2.199 483 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 483 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 483 G C 0.235 175.124 174.900 -0.018 0.000 0.982 483 G CA -0.056 45.017 45.100 -0.046 0.000 0.632 483 G HN 0.704 nan 8.290 nan 0.000 0.529 484 R N 1.030 121.517 120.500 -0.023 0.000 2.594 484 R HA 0.412 4.752 4.340 0.000 0.000 0.272 484 R C -2.000 174.300 176.300 -0.000 0.000 1.074 484 R CA -0.741 55.350 56.100 -0.014 0.000 1.105 484 R CB 0.831 31.116 30.300 -0.024 0.000 1.008 484 R HN 0.156 nan 8.270 nan 0.000 0.472 485 P HA 0.092 nan 4.420 nan 0.000 0.228 485 P C 0.499 177.799 177.300 -0.001 0.000 1.873 485 P CA -0.082 63.012 63.100 -0.010 0.000 1.033 485 P CB 0.447 32.132 31.700 -0.026 0.000 1.707 486 V N 1.344 121.260 119.914 0.004 0.000 2.287 486 V HA -0.294 3.826 4.120 0.000 0.000 0.248 486 V C 2.722 178.819 176.094 0.005 0.000 1.053 486 V CA 2.727 65.031 62.300 0.005 0.000 1.027 486 V CB -1.298 30.529 31.823 0.007 0.000 0.646 486 V HN 0.278 nan 8.190 nan 0.000 0.447 487 A N -0.395 122.431 122.820 0.009 0.000 1.883 487 A HA -0.225 4.095 4.320 0.000 0.000 0.217 487 A C 2.284 179.890 177.584 0.037 0.000 1.186 487 A CA 2.236 54.287 52.037 0.022 0.000 0.624 487 A CB -0.610 18.408 19.000 0.030 0.000 0.822 487 A HN 0.528 nan 8.150 nan 0.000 0.444 488 L N -0.474 120.767 121.223 0.029 0.000 1.989 488 L HA -0.189 4.151 4.340 0.000 0.000 0.211 488 L C 2.455 179.368 176.870 0.070 0.000 1.071 488 L CA 1.827 56.690 54.840 0.039 0.000 0.749 488 L CB -0.314 41.747 42.059 0.004 0.000 0.890 488 L HN 0.441 nan 8.230 nan 0.000 0.431 489 L N -0.095 121.157 121.223 0.048 0.000 2.046 489 L HA -0.190 4.150 4.340 0.000 0.000 0.208 489 L C 2.904 179.848 176.870 0.123 0.000 1.077 489 L CA 1.136 56.031 54.840 0.092 0.000 0.747 489 L CB -0.871 41.210 42.059 0.038 0.000 0.896 489 L HN 0.390 nan 8.230 nan 0.000 0.432 490 A N -0.354 122.490 122.820 0.041 0.000 1.902 490 A HA -0.293 4.027 4.320 0.000 0.000 0.217 490 A C 2.225 179.795 177.584 -0.024 0.000 1.181 490 A CA 1.965 53.991 52.037 -0.019 0.000 0.623 490 A CB -0.537 18.431 19.000 -0.053 0.000 0.818 490 A HN 0.398 nan 8.150 nan 0.000 0.443 491 Q N -1.154 118.666 119.800 0.034 0.000 2.119 491 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 491 Q C 1.670 177.719 176.000 0.082 0.000 0.972 491 Q CA 1.945 57.777 55.803 0.048 0.000 0.847 491 Q CB -0.594 28.225 28.738 0.134 0.000 0.903 491 Q HN 0.646 nan 8.270 nan 0.000 0.433 492 F N -0.071 119.878 119.950 -0.002 0.000 2.134 492 F HA -0.133 4.395 4.527 0.000 0.000 0.299 492 F C 1.417 177.215 175.800 -0.003 0.000 1.097 492 F CA 1.395 59.399 58.000 0.006 0.000 1.264 492 F CB -0.193 38.804 39.000 -0.005 0.000 1.001 492 F HN 0.116 nan 8.300 nan 0.000 0.479 493 L N -0.318 120.816 121.223 -0.148 0.000 2.093 493 L HA -0.189 4.151 4.340 0.000 0.000 0.208 493 L C 2.518 179.253 176.870 -0.224 0.000 1.085 493 L CA 0.910 55.595 54.840 -0.257 0.000 0.755 493 L CB -0.779 41.212 42.059 -0.114 0.000 0.904 493 L HN 0.238 nan 8.230 nan 0.000 0.435 494 L N -0.111 121.001 121.223 -0.185 0.000 2.017 494 L HA -0.229 4.111 4.340 0.000 0.000 0.208 494 L C 2.404 179.252 176.870 -0.036 0.000 1.073 494 L CA 1.190 55.920 54.840 -0.183 0.000 0.745 494 L CB -0.596 41.233 42.059 -0.383 0.000 0.894 494 L HN 0.353 nan 8.230 nan 0.000 0.432 495 N N -0.326 118.365 118.700 -0.016 0.000 2.166 495 N HA -0.152 4.589 4.740 0.000 0.000 0.186 495 N C 1.901 177.359 175.510 -0.086 0.000 1.019 495 N CA 0.955 54.026 53.050 0.034 0.000 0.856 495 N CB -0.287 38.227 38.487 0.046 0.000 0.993 495 N HN 0.151 nan 8.380 nan 0.000 0.426 496 R N 0.855 121.206 120.500 -0.248 0.000 2.115 496 R HA 0.102 4.442 4.340 0.000 0.000 0.230 496 R C 1.557 177.783 176.300 -0.123 0.000 1.111 496 R CA 0.702 56.655 56.100 -0.246 0.000 0.976 496 R CB -0.812 29.239 30.300 -0.414 0.000 0.870 496 R HN 0.219 nan 8.270 nan 0.000 0.445 497 A N -0.554 122.208 122.820 -0.096 0.000 2.235 497 A HA 0.274 4.594 4.320 0.000 0.000 0.208 497 A C 1.254 178.836 177.584 -0.004 0.000 1.172 497 A CA 0.998 53.011 52.037 -0.041 0.000 0.786 497 A CB -0.059 18.918 19.000 -0.040 0.000 0.804 497 A HN 0.409 nan 8.150 nan 0.000 0.479 498 G N -1.942 106.860 108.800 0.002 0.000 2.184 498 G HA2 -0.215 3.745 3.960 0.000 0.000 0.206 498 G HA3 -0.215 3.745 3.960 0.000 0.000 0.206 498 G C 0.063 174.985 174.900 0.036 0.000 0.995 498 G CA -0.120 44.986 45.100 0.010 0.000 0.651 498 G HN 0.692 nan 8.290 nan 0.000 0.511 499 F N 2.618 122.521 119.950 -0.078 0.000 2.580 499 F HA 0.217 4.744 4.527 0.000 0.000 0.398 499 F C 1.215 176.971 175.800 -0.074 0.000 1.023 499 F CA 0.522 58.472 58.000 -0.084 0.000 1.188 499 F CB 0.487 39.427 39.000 -0.100 0.000 1.005 499 F HN 0.076 nan 8.300 nan 0.000 0.546 500 N N 3.858 122.057 118.700 -0.836 0.000 2.409 500 N HA 0.072 4.812 4.740 0.000 0.000 0.179 500 N C 1.797 176.828 175.510 -0.799 0.000 1.032 500 N CA 1.058 53.712 53.050 -0.660 0.000 0.898 500 N CB 0.002 38.218 38.487 -0.453 0.000 0.971 500 N HN 0.926 nan 8.380 nan 0.000 0.441 501 G N 0.779 108.624 108.800 -1.591 0.000 2.232 501 G HA2 -0.318 3.642 3.960 0.000 0.000 0.226 501 G HA3 -0.318 3.642 3.960 0.000 0.000 0.226 501 G C 0.133 174.669 174.900 -0.606 0.000 0.996 501 G CA 0.394 45.033 45.100 -0.768 0.000 0.626 501 G HN 0.268 nan 8.290 nan 0.000 0.509 502 E N 0.275 120.065 120.200 -0.683 0.000 2.320 502 E HA -0.159 4.191 4.350 0.000 0.000 0.234 502 E C 0.339 176.826 176.600 -0.190 0.000 1.183 502 E CA 1.485 57.645 56.400 -0.399 0.000 0.713 502 E CB -1.015 28.403 29.700 -0.471 0.000 1.226 502 E HN 0.727 nan 8.360 nan 0.000 0.382 503 E N 0.000 120.106 120.200 -0.157 0.000 2.725 503 E HA 0.000 4.350 4.350 0.000 0.000 0.291 503 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 503 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440