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_B 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 0.000 176.079 176.300 -0.369 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.229 0.000 0.988 1 M CB 0.000 32.402 32.600 -0.330 0.000 1.302 2 E N 0.199 120.122 120.200 -0.462 0.000 2.250 2 E HA 0.818 5.167 4.350 -0.002 0.000 0.265 2 E C -1.778 174.347 176.600 -0.791 0.000 1.033 2 E CA -0.488 55.669 56.400 -0.405 0.000 0.888 2 E CB 1.787 31.366 29.700 -0.202 0.000 1.151 2 E HN 0.401 nan 8.360 nan 0.000 0.412 3 F N 0.099 120.018 119.950 -0.052 0.000 2.613 3 F HA 0.554 5.080 4.527 -0.002 0.000 0.314 3 F C -0.110 175.657 175.800 -0.056 0.000 1.075 3 F CA -0.565 57.386 58.000 -0.082 0.000 0.945 3 F CB 2.194 41.212 39.000 0.031 0.000 1.310 3 F HN 0.480 nan 8.300 nan 0.000 0.467 4 S N -0.132 115.643 115.700 0.124 0.000 2.587 4 S HA 0.831 5.300 4.470 -0.002 0.000 0.269 4 S C -1.530 173.118 174.600 0.080 0.000 1.154 4 S CA -0.904 57.340 58.200 0.073 0.000 0.824 4 S CB 1.331 64.532 63.200 0.002 0.000 1.118 4 S HN 1.046 nan 8.310 nan 0.000 0.462 5 V N -1.332 118.624 119.914 0.070 0.000 2.864 5 V HA 0.930 5.049 4.120 -0.002 0.000 0.314 5 V C -0.805 175.305 176.094 0.026 0.000 1.073 5 V CA -0.816 61.528 62.300 0.074 0.000 0.956 5 V CB 1.339 33.214 31.823 0.087 0.000 1.023 5 V HN 1.145 nan 8.190 nan 0.000 0.435 6 K N 0.734 121.139 120.400 0.009 0.000 2.555 6 K HA 0.661 4.980 4.320 -0.002 0.000 0.279 6 K C -1.309 175.297 176.600 0.010 0.000 0.986 6 K CA -0.637 55.652 56.287 0.004 0.000 0.880 6 K CB 2.295 34.787 32.500 -0.014 0.000 1.474 6 K HN 0.733 nan 8.250 nan 0.000 0.433 7 S N 0.381 116.100 115.700 0.031 0.000 2.718 7 S HA 0.702 5.171 4.470 -0.002 0.000 0.294 7 S C -0.808 173.837 174.600 0.075 0.000 1.157 7 S CA -0.395 57.838 58.200 0.055 0.000 1.121 7 S CB 0.640 63.873 63.200 0.054 0.000 1.015 7 S HN 0.751 nan 8.310 nan 0.000 0.479 8 G N 1.890 110.760 108.800 0.117 0.000 2.749 8 G HA2 0.674 4.633 3.960 -0.002 0.000 0.300 8 G HA3 0.674 4.633 3.960 -0.002 0.000 0.300 8 G C -1.009 174.046 174.900 0.258 0.000 1.352 8 G CA -0.532 44.656 45.100 0.147 0.000 0.789 8 G HN 0.847 nan 8.290 nan 0.000 0.509 9 S N -0.591 115.240 115.700 0.218 0.000 2.621 9 S HA 0.677 5.146 4.470 -0.002 0.000 0.302 9 S C -2.100 172.577 174.600 0.128 0.000 1.093 9 S CA -1.268 57.035 58.200 0.171 0.000 1.017 9 S CB 2.764 65.997 63.200 0.056 0.000 1.077 9 S HN 0.208 nan 8.310 nan 0.000 0.517 10 P HA -0.155 nan 4.420 nan 0.000 0.214 10 P C 1.634 178.888 177.300 -0.078 0.000 1.162 10 P CA 1.317 64.210 63.100 -0.344 0.000 0.879 10 P CB -0.077 31.210 31.700 -0.688 0.000 0.786 11 E N 1.106 121.259 120.200 -0.078 0.000 2.219 11 E HA -0.230 4.119 4.350 -0.002 0.000 0.198 11 E C 1.282 177.886 176.600 0.007 0.000 0.998 11 E CA 1.507 57.890 56.400 -0.029 0.000 0.818 11 E CB -0.912 28.772 29.700 -0.027 0.000 0.741 11 E HN 0.344 nan 8.360 nan 0.000 0.477 12 K N 0.277 120.695 120.400 0.030 0.000 2.379 12 K HA 0.070 4.389 4.320 -0.002 0.000 0.194 12 K C 0.562 177.197 176.600 0.058 0.000 1.031 12 K CA -0.089 56.223 56.287 0.043 0.000 1.037 12 K CB 0.307 32.836 32.500 0.047 0.000 0.824 12 K HN 0.077 nan 8.250 nan 0.000 0.516 13 Q N 1.190 121.041 119.800 0.084 0.000 2.364 13 Q HA 0.069 4.408 4.340 -0.002 0.000 0.267 13 Q C -0.084 175.950 176.000 0.057 0.000 0.999 13 Q CA 0.634 56.492 55.803 0.091 0.000 0.886 13 Q CB 0.676 29.506 28.738 0.152 0.000 1.243 13 Q HN 0.087 nan 8.270 nan 0.000 0.415 14 R N 1.002 121.528 120.500 0.043 0.000 2.724 14 R HA 0.298 4.637 4.340 -0.002 0.000 0.284 14 R C -0.324 175.991 176.300 0.025 0.000 1.481 14 R CA -0.182 55.937 56.100 0.030 0.000 1.652 14 R CB 0.988 31.302 30.300 0.022 0.000 1.175 14 R HN 0.461 nan 8.270 nan 0.000 0.613 15 S N -0.375 115.343 115.700 0.030 0.000 2.664 15 S HA 0.511 4.980 4.470 -0.002 0.000 0.304 15 S C 1.182 175.790 174.600 0.013 0.000 1.099 15 S CA -0.287 57.924 58.200 0.017 0.000 1.003 15 S CB 1.733 64.945 63.200 0.021 0.000 1.092 15 S HN 0.501 nan 8.310 nan 0.000 0.525 16 A N 1.076 123.897 122.820 0.002 0.000 2.070 16 A HA 0.199 4.518 4.320 -0.002 0.000 0.220 16 A C 1.022 178.600 177.584 -0.009 0.000 1.159 16 A CA 0.892 52.930 52.037 0.001 0.000 0.656 16 A CB -0.828 18.169 19.000 -0.006 0.000 0.800 16 A HN 0.977 nan 8.150 nan 0.000 0.453 17 C N 0.030 119.326 119.300 -0.007 0.000 3.094 17 C HA 0.526 4.985 4.460 -0.002 0.000 0.414 17 C C -1.054 173.950 174.990 0.023 0.000 0.993 17 C CA -1.175 57.836 59.018 -0.011 0.000 1.217 17 C CB 0.175 27.898 27.740 -0.028 0.000 1.603 17 C HN 0.556 nan 8.230 nan 0.000 0.564 18 I N 3.853 124.450 120.570 0.046 0.000 2.460 18 I HA 0.870 5.039 4.170 -0.002 0.000 0.298 18 I C -0.717 175.467 176.117 0.112 0.000 0.989 18 I CA -0.557 60.819 61.300 0.128 0.000 1.173 18 I CB 1.686 39.782 38.000 0.160 0.000 1.338 18 I HN 0.307 nan 8.210 nan 0.000 0.456 19 V N 6.386 126.414 119.914 0.189 0.000 2.409 19 V HA 0.603 4.722 4.120 -0.002 0.000 0.291 19 V C 0.207 176.423 176.094 0.203 0.000 1.020 19 V CA -0.524 61.863 62.300 0.145 0.000 0.848 19 V CB 1.330 33.223 31.823 0.116 0.000 0.990 19 V HN 0.729 nan 8.190 nan 0.000 0.430 20 V N 1.862 121.830 119.914 0.090 0.000 3.102 20 V HA 1.070 5.189 4.120 -0.002 0.000 0.312 20 V C 0.226 176.307 176.094 -0.021 0.000 1.135 20 V CA -0.447 61.883 62.300 0.051 0.000 1.022 20 V CB 1.865 33.666 31.823 -0.037 0.000 1.056 20 V HN 0.888 nan 8.190 nan 0.000 0.436 21 G N 0.027 108.778 108.800 -0.082 0.000 2.461 21 G HA2 0.676 4.635 3.960 -0.002 0.000 0.329 21 G HA3 0.676 4.635 3.960 -0.002 0.000 0.329 21 G C -1.300 173.391 174.900 -0.349 0.000 1.170 21 G CA -0.881 44.084 45.100 -0.224 0.000 0.935 21 G HN 1.132 nan 8.290 nan 0.000 0.492 22 V N 0.413 120.081 119.914 -0.410 0.000 2.686 22 V HA 0.511 4.630 4.120 -0.002 0.000 0.306 22 V C -1.133 174.727 176.094 -0.391 0.000 1.065 22 V CA -0.615 61.486 62.300 -0.333 0.000 0.894 22 V CB 1.508 33.251 31.823 -0.133 0.000 1.004 22 V HN 0.592 nan 8.190 nan 0.000 0.424 23 F N 0.991 120.956 119.950 0.025 0.000 2.470 23 F HA 0.522 5.048 4.527 -0.002 0.000 0.329 23 F C 0.813 176.622 175.800 0.015 0.000 1.072 23 F CA -0.893 57.122 58.000 0.024 0.000 0.989 23 F CB 0.940 39.955 39.000 0.024 0.000 1.193 23 F HN 0.408 nan 8.300 nan 0.000 0.481 24 E N 2.453 122.779 120.200 0.211 0.000 2.384 24 E HA 0.158 4.507 4.350 -0.002 0.000 0.266 24 E C -2.345 174.319 176.600 0.107 0.000 1.012 24 E CA -1.558 54.913 56.400 0.118 0.000 0.901 24 E CB 0.331 30.082 29.700 0.085 0.000 0.967 24 E HN 0.180 nan 8.360 nan 0.000 0.435 25 P HA 0.135 nan 4.420 nan 0.000 0.301 25 P C -1.159 176.174 177.300 0.055 0.000 1.338 25 P CA -0.672 62.459 63.100 0.053 0.000 0.834 25 P CB 0.767 32.487 31.700 0.033 0.000 0.967 26 R N 1.557 122.084 120.500 0.045 0.000 3.121 26 R HA -0.248 4.091 4.340 -0.002 0.000 0.233 26 R C -0.409 175.919 176.300 0.047 0.000 0.884 26 R CA 0.639 56.758 56.100 0.033 0.000 0.600 26 R CB -1.659 28.650 30.300 0.014 0.000 1.023 26 R HN 0.421 nan 8.270 nan 0.000 0.482 27 R N 1.521 122.075 120.500 0.090 0.000 2.246 27 R HA 0.223 4.562 4.340 -0.002 0.000 0.332 27 R C -0.150 176.228 176.300 0.130 0.000 0.974 27 R CA -1.053 55.119 56.100 0.120 0.000 0.837 27 R CB 0.809 31.211 30.300 0.170 0.000 1.145 27 R HN 0.242 nan 8.270 nan 0.000 0.467 28 L N 2.737 124.002 121.223 0.071 0.000 2.514 28 L HA 0.005 4.344 4.340 -0.002 0.000 0.280 28 L C 0.264 177.184 176.870 0.082 0.000 1.223 28 L CA 0.961 55.821 54.840 0.033 0.000 0.864 28 L CB 1.030 43.100 42.059 0.019 0.000 1.118 28 L HN 0.539 nan 8.230 nan 0.000 0.494 29 S N 4.836 120.544 115.700 0.014 0.000 2.562 29 S HA 0.256 4.725 4.470 -0.002 0.000 0.281 29 S C -1.593 173.062 174.600 0.091 0.000 1.333 29 S CA -0.851 57.403 58.200 0.090 0.000 1.052 29 S CB 0.784 63.964 63.200 -0.033 0.000 0.884 29 S HN 0.646 nan 8.310 nan 0.000 0.506 30 P HA -0.099 nan 4.420 nan 0.000 0.216 30 P C 1.176 178.495 177.300 0.032 0.000 1.153 30 P CA 1.239 64.386 63.100 0.079 0.000 0.858 30 P CB 0.021 31.777 31.700 0.093 0.000 0.789 31 I N -0.814 119.773 120.570 0.029 0.000 2.264 31 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 31 I C 2.295 178.341 176.117 -0.119 0.000 1.111 31 I CA 1.618 62.890 61.300 -0.046 0.000 1.382 31 I CB -0.779 37.202 38.000 -0.031 0.000 1.060 31 I HN -0.089 nan 8.210 nan 0.000 0.418 32 A N 0.848 123.619 122.820 -0.081 0.000 1.897 32 A HA -0.200 4.119 4.320 -0.002 0.000 0.215 32 A C 2.204 179.756 177.584 -0.053 0.000 1.181 32 A CA 1.552 53.536 52.037 -0.088 0.000 0.620 32 A CB -0.700 18.264 19.000 -0.060 0.000 0.821 32 A HN 0.609 nan 8.150 nan 0.000 0.443 33 E N 0.373 120.560 120.200 -0.022 0.000 2.333 33 E HA -0.269 4.080 4.350 -0.002 0.000 0.198 33 E C 1.695 178.287 176.600 -0.014 0.000 1.007 33 E CA 1.207 57.602 56.400 -0.008 0.000 0.845 33 E CB -0.506 29.199 29.700 0.009 0.000 0.766 33 E HN 0.815 nan 8.360 nan 0.000 0.507 34 Q N 0.380 120.162 119.800 -0.030 0.000 2.170 34 Q HA -0.123 4.216 4.340 -0.002 0.000 0.203 34 Q C 2.104 178.085 176.000 -0.032 0.000 0.976 34 Q CA 1.022 56.808 55.803 -0.029 0.000 0.858 34 Q CB -0.144 28.568 28.738 -0.044 0.000 0.907 34 Q HN 0.229 nan 8.270 nan 0.000 0.433 35 L N 1.108 122.302 121.223 -0.049 0.000 2.131 35 L HA -0.106 4.232 4.340 -0.002 0.000 0.206 35 L C 1.748 178.614 176.870 -0.007 0.000 1.087 35 L CA 1.828 56.643 54.840 -0.042 0.000 0.767 35 L CB -0.346 41.670 42.059 -0.072 0.000 0.917 35 L HN 0.097 nan 8.230 nan 0.000 0.441 36 D N -0.644 119.757 120.400 0.001 0.000 2.144 36 D HA -0.188 4.451 4.640 -0.002 0.000 0.200 36 D C 2.050 178.368 176.300 0.029 0.000 0.978 36 D CA 1.239 55.255 54.000 0.027 0.000 0.833 36 D CB 0.128 40.941 40.800 0.022 0.000 0.961 36 D HN 0.241 nan 8.370 nan 0.000 0.470 37 K N -0.176 120.233 120.400 0.014 0.000 2.211 37 K HA -0.035 4.284 4.320 -0.002 0.000 0.203 37 K C 1.809 178.417 176.600 0.013 0.000 1.050 37 K CA 0.362 56.658 56.287 0.015 0.000 0.945 37 K CB 0.219 32.724 32.500 0.008 0.000 0.732 37 K HN 0.260 nan 8.250 nan 0.000 0.451 38 I N 1.018 121.592 120.570 0.007 0.000 2.439 38 I HA -0.154 4.015 4.170 -0.002 0.000 0.251 38 I C 2.059 178.179 176.117 0.005 0.000 1.139 38 I CA 1.375 62.676 61.300 0.002 0.000 1.438 38 I CB -0.953 37.043 38.000 -0.007 0.000 1.085 38 I HN 0.071 nan 8.210 nan 0.000 0.427 39 S N -0.794 114.918 115.700 0.019 0.000 2.634 39 S HA 0.059 4.528 4.470 -0.002 0.000 0.221 39 S C 0.269 174.908 174.600 0.064 0.000 0.952 39 S CA -0.175 58.041 58.200 0.026 0.000 0.930 39 S CB -0.458 62.774 63.200 0.054 0.000 0.780 39 S HN 0.399 nan 8.310 nan 0.000 0.498 40 D N 0.705 121.135 120.400 0.049 0.000 2.800 40 D HA -0.085 4.554 4.640 -0.002 0.000 0.232 40 D C 0.827 177.172 176.300 0.075 0.000 1.137 40 D CA 1.042 55.074 54.000 0.054 0.000 0.718 40 D CB -1.586 39.244 40.800 0.050 0.000 1.084 40 D HN 0.881 nan 8.370 nan 0.000 0.432 41 G N -1.291 107.556 108.800 0.077 0.000 2.143 41 G HA2 -0.464 3.495 3.960 -0.002 0.000 0.248 41 G HA3 -0.464 3.495 3.960 -0.002 0.000 0.248 41 G C 0.624 175.582 174.900 0.096 0.000 0.991 41 G CA 0.534 45.676 45.100 0.069 0.000 0.689 41 G HN 0.515 nan 8.290 nan 0.000 0.522 42 Y N 0.588 120.889 120.300 0.002 0.000 2.165 42 Y HA -0.061 4.488 4.550 -0.002 0.000 0.286 42 Y C 2.610 178.510 175.900 0.001 0.000 1.155 42 Y CA 2.363 60.465 58.100 0.004 0.000 1.164 42 Y CB -0.180 38.284 38.460 0.007 0.000 0.978 42 Y HN 0.430 nan 8.280 nan 0.000 0.513 43 I N -0.573 120.050 120.570 0.088 0.000 2.193 43 I HA -0.279 3.890 4.170 -0.002 0.000 0.240 43 I C 2.565 178.653 176.117 -0.048 0.000 1.084 43 I CA 1.503 62.802 61.300 -0.002 0.000 1.365 43 I CB -0.748 37.281 38.000 0.048 0.000 1.064 43 I HN 0.260 nan 8.210 nan 0.000 0.410 44 S N 1.413 117.103 115.700 -0.017 0.000 2.447 44 S HA -0.064 4.405 4.470 -0.002 0.000 0.233 44 S C 2.142 176.716 174.600 -0.043 0.000 1.006 44 S CA 0.758 58.945 58.200 -0.021 0.000 0.957 44 S CB -0.484 62.715 63.200 -0.001 0.000 0.773 44 S HN 0.408 nan 8.310 nan 0.000 0.507 45 A N 1.995 124.775 122.820 -0.066 0.000 1.898 45 A HA 0.226 4.545 4.320 -0.002 0.000 0.216 45 A C 2.256 179.769 177.584 -0.118 0.000 1.181 45 A CA 1.080 53.067 52.037 -0.083 0.000 0.620 45 A CB -0.748 18.198 19.000 -0.090 0.000 0.819 45 A HN 0.516 nan 8.150 nan 0.000 0.442 46 L N -0.446 120.667 121.223 -0.183 0.000 2.093 46 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 46 L C 2.435 179.247 176.870 -0.097 0.000 1.085 46 L CA 0.829 55.565 54.840 -0.174 0.000 0.755 46 L CB -0.390 41.529 42.059 -0.234 0.000 0.904 46 L HN 0.386 nan 8.230 nan 0.000 0.435 47 L N -0.937 120.241 121.223 -0.075 0.000 2.141 47 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 47 L C 2.660 179.510 176.870 -0.033 0.000 1.094 47 L CA 0.983 55.797 54.840 -0.043 0.000 0.763 47 L CB -0.529 41.513 42.059 -0.028 0.000 0.908 47 L HN 0.223 nan 8.230 nan 0.000 0.437 48 R N 0.306 120.785 120.500 -0.036 0.000 2.193 48 R HA -0.103 4.236 4.340 -0.002 0.000 0.229 48 R C 1.978 178.262 176.300 -0.026 0.000 1.110 48 R CA 0.908 56.993 56.100 -0.025 0.000 0.988 48 R CB -0.072 30.213 30.300 -0.024 0.000 0.871 48 R HN 0.355 nan 8.270 nan 0.000 0.458 49 R N -0.607 119.870 120.500 -0.038 0.000 2.310 49 R HA 0.089 4.428 4.340 -0.002 0.000 0.202 49 R C 0.698 176.982 176.300 -0.026 0.000 0.933 49 R CA 0.509 56.590 56.100 -0.033 0.000 1.054 49 R CB 0.620 30.894 30.300 -0.044 0.000 0.985 49 R HN 0.273 nan 8.270 nan 0.000 0.489 50 G N 1.434 110.219 108.800 -0.025 0.000 2.212 50 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.255 50 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.255 50 G C 0.358 175.246 174.900 -0.020 0.000 1.062 50 G CA -0.137 44.952 45.100 -0.018 0.000 0.815 50 G HN 0.257 nan 8.290 nan 0.000 0.497 51 E N -1.310 118.872 120.200 -0.029 0.000 2.489 51 E HA 0.227 4.576 4.350 -0.002 0.000 0.193 51 E C 0.745 177.332 176.600 -0.023 0.000 1.057 51 E CA 0.371 56.754 56.400 -0.029 0.000 0.866 51 E CB 0.478 30.152 29.700 -0.043 0.000 0.916 51 E HN 0.762 nan 8.360 nan 0.000 0.500 52 L N 0.719 121.930 121.223 -0.020 0.000 2.811 52 L HA 0.128 4.467 4.340 -0.002 0.000 0.251 52 L C 0.375 177.239 176.870 -0.010 0.000 0.971 52 L CA 0.046 54.876 54.840 -0.017 0.000 0.990 52 L CB 1.255 43.299 42.059 -0.025 0.000 1.320 52 L HN -0.349 nan 8.230 nan 0.000 0.473 53 E N 2.651 122.850 120.200 -0.002 0.000 2.153 53 E HA 0.118 4.467 4.350 -0.002 0.000 0.194 53 E C 1.469 178.079 176.600 0.017 0.000 0.988 53 E CA 1.289 57.694 56.400 0.009 0.000 0.811 53 E CB 0.183 29.890 29.700 0.011 0.000 0.746 53 E HN 0.957 nan 8.360 nan 0.000 0.466 54 G N 0.760 109.566 108.800 0.009 0.000 2.175 54 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.182 54 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.182 54 G C 0.097 175.013 174.900 0.027 0.000 1.003 54 G CA -0.012 45.094 45.100 0.011 0.000 0.666 54 G HN 0.191 nan 8.290 nan 0.000 0.506 55 K N 1.024 121.438 120.400 0.025 0.000 2.295 55 K HA 0.388 4.707 4.320 -0.002 0.000 0.270 55 K C -2.395 174.219 176.600 0.023 0.000 1.011 55 K CA -1.562 54.743 56.287 0.030 0.000 0.953 55 K CB 0.638 33.152 32.500 0.023 0.000 0.956 55 K HN 0.019 nan 8.250 nan 0.000 0.477 56 P HA -0.065 nan 4.420 nan 0.000 0.264 56 P C 0.464 177.772 177.300 0.014 0.000 1.193 56 P CA 0.845 63.960 63.100 0.025 0.000 0.763 56 P CB 0.563 32.285 31.700 0.036 0.000 0.810 57 G N 1.578 110.382 108.800 0.006 0.000 2.194 57 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.236 57 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.236 57 G C 0.001 174.902 174.900 0.001 0.000 0.987 57 G CA -0.419 44.683 45.100 0.003 0.000 0.635 57 G HN 0.564 nan 8.290 nan 0.000 0.520 58 Q N 1.265 121.065 119.800 -0.001 0.000 2.243 58 Q HA 0.558 4.897 4.340 -0.002 0.000 0.252 58 Q C 0.253 176.247 176.000 -0.011 0.000 0.909 58 Q CA 0.499 56.299 55.803 -0.004 0.000 0.922 58 Q CB 1.523 30.259 28.738 -0.004 0.000 1.215 58 Q HN 0.545 nan 8.270 nan 0.000 0.427 59 T N -0.689 113.859 114.554 -0.009 0.000 2.906 59 T HA 0.704 5.053 4.350 -0.002 0.000 0.295 59 T C -1.154 173.538 174.700 -0.014 0.000 1.075 59 T CA -0.915 61.177 62.100 -0.013 0.000 1.005 59 T CB 1.406 70.268 68.868 -0.009 0.000 1.136 59 T HN 0.345 nan 8.240 nan 0.000 0.498 60 L N 2.133 123.344 121.223 -0.020 0.000 2.504 60 L HA 0.668 5.007 4.340 -0.002 0.000 0.265 60 L C -1.695 175.158 176.870 -0.030 0.000 0.975 60 L CA -0.852 53.976 54.840 -0.020 0.000 0.864 60 L CB 1.530 43.575 42.059 -0.024 0.000 1.212 60 L HN 0.845 nan 8.230 nan 0.000 0.416 61 L N 5.729 126.933 121.223 -0.032 0.000 2.275 61 L HA 0.664 5.003 4.340 -0.002 0.000 0.288 61 L C -1.394 175.419 176.870 -0.095 0.000 1.046 61 L CA 0.045 54.835 54.840 -0.083 0.000 0.805 61 L CB 1.042 43.056 42.059 -0.076 0.000 1.193 61 L HN 0.593 nan 8.230 nan 0.000 0.426 62 L N 5.308 126.436 121.223 -0.159 0.000 2.362 62 L HA 0.490 4.829 4.340 -0.002 0.000 0.275 62 L C -0.968 175.749 176.870 -0.255 0.000 0.998 62 L CA -0.776 54.016 54.840 -0.081 0.000 0.820 62 L CB 1.731 43.821 42.059 0.052 0.000 1.270 62 L HN 0.638 nan 8.230 nan 0.000 0.415 63 H N 0.291 119.332 119.070 -0.048 0.000 2.499 63 H HA 0.350 4.905 4.556 -0.002 0.000 0.340 63 H C -0.606 174.612 175.328 -0.184 0.000 1.148 63 H CA -0.567 55.347 56.048 -0.224 0.000 1.215 63 H CB 0.859 30.433 29.762 -0.313 0.000 1.529 63 H HN 0.535 nan 8.280 nan 0.000 0.510 64 H N -0.466 118.661 119.070 0.095 0.000 2.415 64 H HA -0.148 4.407 4.556 -0.002 0.000 0.323 64 H C -0.521 174.736 175.328 -0.119 0.000 1.035 64 H CA -0.209 55.837 56.048 -0.004 0.000 1.098 64 H CB -1.397 28.370 29.762 0.008 0.000 1.575 64 H HN 0.146 nan 8.280 nan 0.000 0.387 65 V N 1.575 121.439 119.914 -0.083 0.000 2.715 65 V HA 0.067 4.186 4.120 -0.002 0.000 0.299 65 V C -1.397 174.530 176.094 -0.278 0.000 1.054 65 V CA -1.252 60.859 62.300 -0.315 0.000 1.077 65 V CB 0.872 32.619 31.823 -0.127 0.000 0.972 65 V HN 0.243 nan 8.190 nan 0.000 0.484 66 P HA 0.074 nan 4.420 nan 0.000 0.260 66 P C 0.368 177.601 177.300 -0.111 0.000 1.185 66 P CA 0.553 63.518 63.100 -0.224 0.000 0.763 66 P CB 0.048 31.609 31.700 -0.232 0.000 0.776 67 N N -0.324 118.335 118.700 -0.068 0.000 2.909 67 N HA -0.134 4.605 4.740 -0.002 0.000 0.242 67 N C -0.488 175.008 175.510 -0.025 0.000 0.975 67 N CA 0.627 53.655 53.050 -0.037 0.000 0.921 67 N CB -1.628 36.841 38.487 -0.029 0.000 1.112 67 N HN 0.192 nan 8.380 nan 0.000 0.581 68 V N 2.352 122.250 119.914 -0.027 0.000 2.461 68 V HA 0.159 4.278 4.120 -0.002 0.000 0.275 68 V C 2.079 178.176 176.094 0.005 0.000 1.047 68 V CA -0.337 61.956 62.300 -0.012 0.000 0.955 68 V CB 1.344 33.157 31.823 -0.017 0.000 0.988 68 V HN 0.131 nan 8.190 nan 0.000 0.471 69 L N 2.660 123.888 121.223 0.009 0.000 2.191 69 L HA -0.044 4.295 4.340 -0.002 0.000 0.212 69 L C 1.341 178.228 176.870 0.028 0.000 1.103 69 L CA 0.852 55.703 54.840 0.018 0.000 0.769 69 L CB -0.300 41.769 42.059 0.017 0.000 0.908 69 L HN 0.594 nan 8.230 nan 0.000 0.438 70 S N -0.177 115.539 115.700 0.026 0.000 2.601 70 S HA 0.052 4.521 4.470 -0.002 0.000 0.271 70 S C 1.192 175.810 174.600 0.031 0.000 1.305 70 S CA -0.584 57.633 58.200 0.028 0.000 1.022 70 S CB 1.235 64.451 63.200 0.027 0.000 0.940 70 S HN 0.302 nan 8.310 nan 0.000 0.525 71 E N 1.733 121.952 120.200 0.032 0.000 2.216 71 E HA 0.013 4.362 4.350 -0.002 0.000 0.192 71 E C -0.023 176.537 176.600 -0.066 0.000 0.988 71 E CA 0.596 57.018 56.400 0.038 0.000 0.834 71 E CB 0.201 29.944 29.700 0.070 0.000 0.772 71 E HN 0.426 nan 8.360 nan 0.000 0.479 72 R N 0.494 120.944 120.500 -0.083 0.000 2.725 72 R HA 0.618 4.957 4.340 -0.002 0.000 0.277 72 R C -0.909 175.325 176.300 -0.109 0.000 0.987 72 R CA -0.646 55.346 56.100 -0.180 0.000 0.901 72 R CB 2.174 32.336 30.300 -0.230 0.000 1.207 72 R HN -0.060 nan 8.270 nan 0.000 0.463 73 I N 2.865 123.364 120.570 -0.119 0.000 2.436 73 I HA 0.281 4.450 4.170 -0.002 0.000 0.289 73 I C -1.200 174.875 176.117 -0.071 0.000 1.010 73 I CA -1.090 60.176 61.300 -0.057 0.000 1.098 73 I CB 2.066 40.051 38.000 -0.025 0.000 1.266 73 I HN 0.292 nan 8.210 nan 0.000 0.434 74 L N 8.086 129.284 121.223 -0.040 0.000 2.298 74 L HA 0.530 4.869 4.340 -0.002 0.000 0.284 74 L C -1.229 175.631 176.870 -0.018 0.000 1.013 74 L CA -0.303 54.515 54.840 -0.037 0.000 0.824 74 L CB 1.047 43.089 42.059 -0.027 0.000 1.221 74 L HN 0.355 nan 8.230 nan 0.000 0.418 75 L N 6.596 127.803 121.223 -0.027 0.000 2.309 75 L HA 0.509 4.848 4.340 -0.002 0.000 0.282 75 L C -0.311 176.537 176.870 -0.036 0.000 1.036 75 L CA -0.326 54.493 54.840 -0.034 0.000 0.806 75 L CB 1.516 43.552 42.059 -0.039 0.000 1.220 75 L HN 0.621 nan 8.230 nan 0.000 0.429 76 I N 1.259 121.800 120.570 -0.048 0.000 2.465 76 I HA 0.395 4.564 4.170 -0.002 0.000 0.291 76 I C 0.728 176.798 176.117 -0.078 0.000 1.014 76 I CA -0.369 60.903 61.300 -0.047 0.000 1.093 76 I CB 2.160 40.145 38.000 -0.026 0.000 1.267 76 I HN 0.650 nan 8.210 nan 0.000 0.431 77 G N 4.104 112.872 108.800 -0.053 0.000 2.365 77 G HA2 0.212 4.171 3.960 -0.002 0.000 0.249 77 G HA3 0.212 4.171 3.960 -0.002 0.000 0.249 77 G C 0.187 175.060 174.900 -0.044 0.000 1.288 77 G CA -0.187 44.882 45.100 -0.052 0.000 0.887 77 G HN 0.839 nan 8.290 nan 0.000 0.524 78 C N 2.454 121.716 119.300 -0.063 0.000 3.115 78 C HA 0.624 5.083 4.460 -0.002 0.000 0.277 78 C C 1.643 176.741 174.990 0.181 0.000 1.460 78 C CA -0.009 59.023 59.018 0.023 0.000 1.789 78 C CB -1.302 26.382 27.740 -0.093 0.000 2.674 78 C HN 1.418 nan 8.230 nan 0.000 0.582 79 G N 2.235 111.128 108.800 0.154 0.000 2.564 79 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.273 79 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.273 79 G C -0.591 174.477 174.900 0.281 0.000 1.242 79 G CA -0.383 44.820 45.100 0.172 0.000 0.951 79 G HN 0.530 nan 8.290 nan 0.000 0.564 80 K N 1.011 121.517 120.400 0.177 0.000 2.211 80 K HA 0.371 4.690 4.320 -0.002 0.000 0.275 80 K C 1.134 177.701 176.600 -0.055 0.000 1.024 80 K CA -0.435 55.900 56.287 0.080 0.000 0.887 80 K CB 1.930 34.438 32.500 0.014 0.000 1.084 80 K HN 0.601 nan 8.250 nan 0.000 0.463 81 E N 2.376 122.278 120.200 -0.496 0.000 2.592 81 E HA -0.324 4.025 4.350 -0.002 0.000 0.223 81 E C 0.781 177.233 176.600 -0.246 0.000 0.839 81 E CA 1.951 57.884 56.400 -0.780 0.000 1.008 81 E CB -0.075 29.157 29.700 -0.779 0.000 1.096 81 E HN 0.530 nan 8.360 nan 0.000 0.512 82 R N 1.093 121.453 120.500 -0.233 0.000 2.340 82 R HA 0.003 4.342 4.340 -0.002 0.000 0.215 82 R C 0.604 176.914 176.300 0.015 0.000 1.017 82 R CA 0.245 56.259 56.100 -0.144 0.000 1.111 82 R CB -0.172 29.865 30.300 -0.439 0.000 1.049 82 R HN 0.337 nan 8.270 nan 0.000 0.490 83 E N 1.095 121.301 120.200 0.010 0.000 2.511 83 E HA 0.080 4.429 4.350 -0.002 0.000 0.214 83 E C -0.825 175.821 176.600 0.077 0.000 1.062 83 E CA -0.261 56.161 56.400 0.037 0.000 1.213 83 E CB 0.459 30.164 29.700 0.008 0.000 1.214 83 E HN -0.002 nan 8.360 nan 0.000 0.441 84 L N 2.616 123.907 121.223 0.114 0.000 2.277 84 L HA 0.205 4.544 4.340 -0.002 0.000 0.284 84 L C -0.491 176.427 176.870 0.081 0.000 1.028 84 L CA -0.816 54.097 54.840 0.123 0.000 0.835 84 L CB 0.596 42.764 42.059 0.182 0.000 1.215 84 L HN 0.006 nan 8.230 nan 0.000 0.425 85 D N 1.965 122.404 120.400 0.065 0.000 2.339 85 D HA 0.054 4.693 4.640 -0.002 0.000 0.245 85 D C 0.956 177.292 176.300 0.061 0.000 1.115 85 D CA -0.090 53.931 54.000 0.036 0.000 0.917 85 D CB 0.687 41.500 40.800 0.022 0.000 1.192 85 D HN 0.689 nan 8.370 nan 0.000 0.428 86 E N 1.277 121.494 120.200 0.028 0.000 2.219 86 E HA -0.360 3.989 4.350 -0.002 0.000 0.198 86 E C 1.793 178.472 176.600 0.131 0.000 0.998 86 E CA 0.774 57.222 56.400 0.079 0.000 0.818 86 E CB -0.235 29.470 29.700 0.008 0.000 0.741 86 E HN 0.562 nan 8.360 nan 0.000 0.477 87 R N 1.023 121.562 120.500 0.065 0.000 2.075 87 R HA -0.148 4.191 4.340 -0.002 0.000 0.232 87 R C 2.311 178.645 176.300 0.055 0.000 1.126 87 R CA 1.856 57.982 56.100 0.044 0.000 0.963 87 R CB 0.022 30.326 30.300 0.008 0.000 0.858 87 R HN 0.297 nan 8.270 nan 0.000 0.435 88 Q N -1.113 118.732 119.800 0.076 0.000 2.172 88 Q HA -0.188 4.151 4.340 -0.002 0.000 0.200 88 Q C 1.698 177.762 176.000 0.106 0.000 0.964 88 Q CA 1.264 57.113 55.803 0.076 0.000 0.855 88 Q CB -0.213 28.576 28.738 0.086 0.000 0.918 88 Q HN 0.393 nan 8.270 nan 0.000 0.444 89 Y N 2.182 122.492 120.300 0.016 0.000 2.145 89 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 89 Y C 1.729 177.632 175.900 0.006 0.000 1.145 89 Y CA 1.583 59.692 58.100 0.016 0.000 1.148 89 Y CB 0.069 38.532 38.460 0.006 0.000 0.981 89 Y HN -0.128 nan 8.280 nan 0.000 0.507 90 K N -0.174 120.188 120.400 -0.064 0.000 2.097 90 K HA -0.187 4.132 4.320 -0.002 0.000 0.205 90 K C 2.085 178.613 176.600 -0.120 0.000 1.050 90 K CA 1.759 57.954 56.287 -0.154 0.000 0.938 90 K CB -0.202 32.278 32.500 -0.033 0.000 0.718 90 K HN 0.511 nan 8.250 nan 0.000 0.442 91 Q N 0.472 120.239 119.800 -0.055 0.000 2.084 91 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 91 Q C 2.222 178.190 176.000 -0.053 0.000 0.978 91 Q CA 1.254 57.036 55.803 -0.036 0.000 0.844 91 Q CB -0.255 28.478 28.738 -0.009 0.000 0.898 91 Q HN 0.062 nan 8.270 nan 0.000 0.426 92 V N 1.492 121.367 119.914 -0.066 0.000 2.282 92 V HA -0.277 3.842 4.120 -0.002 0.000 0.249 92 V C 2.216 178.246 176.094 -0.106 0.000 1.057 92 V CA 1.506 63.766 62.300 -0.067 0.000 1.032 92 V CB -0.452 31.346 31.823 -0.041 0.000 0.645 92 V HN 0.394 nan 8.190 nan 0.000 0.447 93 I N -0.300 120.140 120.570 -0.216 0.000 2.252 93 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 93 I C 2.531 178.608 176.117 -0.066 0.000 1.102 93 I CA 1.837 63.028 61.300 -0.183 0.000 1.385 93 I CB -1.114 36.684 38.000 -0.337 0.000 1.064 93 I HN 0.499 nan 8.210 nan 0.000 0.414 94 Q N 1.462 121.224 119.800 -0.064 0.000 2.061 94 Q HA -0.285 4.054 4.340 -0.002 0.000 0.204 94 Q C 2.179 178.180 176.000 0.001 0.000 0.984 94 Q CA 2.083 57.878 55.803 -0.014 0.000 0.846 94 Q CB -0.009 28.721 28.738 -0.014 0.000 0.902 94 Q HN 0.186 nan 8.270 nan 0.000 0.421 95 K N -0.165 120.229 120.400 -0.009 0.000 2.147 95 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 95 K C 1.830 178.433 176.600 0.005 0.000 1.049 95 K CA 1.979 58.266 56.287 -0.000 0.000 0.936 95 K CB -0.379 32.118 32.500 -0.005 0.000 0.722 95 K HN 0.235 nan 8.250 nan 0.000 0.446 96 T N 1.279 115.836 114.554 0.005 0.000 2.737 96 T HA -0.058 4.291 4.350 -0.002 0.000 0.265 96 T C 1.617 176.335 174.700 0.029 0.000 1.038 96 T CA 1.267 63.378 62.100 0.019 0.000 1.144 96 T CB -0.104 68.784 68.868 0.032 0.000 0.866 96 T HN 0.059 nan 8.240 nan 0.000 0.434 97 I N 2.116 122.711 120.570 0.042 0.000 2.252 97 I HA -0.108 4.061 4.170 -0.002 0.000 0.245 97 I C 2.231 178.369 176.117 0.034 0.000 1.102 97 I CA 1.168 62.499 61.300 0.051 0.000 1.385 97 I CB -1.199 36.850 38.000 0.081 0.000 1.064 97 I HN 0.226 nan 8.210 nan 0.000 0.414 98 N N 0.696 119.414 118.700 0.031 0.000 2.084 98 N HA -0.134 4.605 4.740 -0.002 0.000 0.190 98 N C 1.836 177.358 175.510 0.019 0.000 1.030 98 N CA 1.835 54.900 53.050 0.026 0.000 0.849 98 N CB -0.513 37.989 38.487 0.025 0.000 1.012 98 N HN 0.318 nan 8.380 nan 0.000 0.423 99 T N 1.988 116.550 114.554 0.015 0.000 2.746 99 T HA 0.017 4.366 4.350 -0.002 0.000 0.267 99 T C 2.105 176.810 174.700 0.008 0.000 1.039 99 T CA 0.533 62.639 62.100 0.010 0.000 1.142 99 T CB -0.184 68.688 68.868 0.005 0.000 0.866 99 T HN 0.149 nan 8.240 nan 0.000 0.444 100 L N 1.149 122.376 121.223 0.007 0.000 2.131 100 L HA -0.073 4.266 4.340 -0.002 0.000 0.210 100 L C 2.313 179.183 176.870 0.001 0.000 1.092 100 L CA 0.848 55.688 54.840 -0.000 0.000 0.759 100 L CB -0.482 41.575 42.059 -0.003 0.000 0.903 100 L HN 0.214 nan 8.230 nan 0.000 0.435 101 N N -0.314 118.389 118.700 0.006 0.000 2.512 101 N HA -0.123 4.616 4.740 -0.002 0.000 0.183 101 N C 1.036 176.551 175.510 0.008 0.000 1.073 101 N CA 0.797 53.850 53.050 0.005 0.000 0.911 101 N CB -0.083 38.410 38.487 0.010 0.000 0.964 101 N HN 0.283 nan 8.380 nan 0.000 0.447 102 D N -0.331 120.076 120.400 0.012 0.000 2.355 102 D HA -0.019 4.620 4.640 -0.002 0.000 0.218 102 D C 1.015 177.327 176.300 0.021 0.000 1.004 102 D CA 0.432 54.441 54.000 0.016 0.000 0.880 102 D CB 0.285 41.096 40.800 0.018 0.000 0.911 102 D HN 0.320 nan 8.370 nan 0.000 0.528 103 T N -3.700 110.866 114.554 0.020 0.000 2.922 103 T HA 0.534 4.883 4.350 -0.002 0.000 0.281 103 T C 1.206 175.919 174.700 0.022 0.000 1.005 103 T CA -0.584 61.535 62.100 0.032 0.000 0.982 103 T CB 1.837 70.723 68.868 0.030 0.000 1.158 103 T HN -0.121 nan 8.240 nan 0.000 0.566 104 G N 0.400 109.219 108.800 0.031 0.000 3.371 104 G HA2 0.316 4.275 3.960 -0.002 0.000 0.248 104 G HA3 0.316 4.275 3.960 -0.002 0.000 0.248 104 G C 0.257 175.163 174.900 0.010 0.000 1.161 104 G CA -0.511 44.600 45.100 0.018 0.000 0.796 104 G HN 0.691 nan 8.290 nan 0.000 0.539 105 S N 0.341 116.044 115.700 0.004 0.000 2.533 105 S HA 0.173 4.642 4.470 -0.002 0.000 0.282 105 S C 1.262 175.848 174.600 -0.023 0.000 1.304 105 S CA -0.008 58.186 58.200 -0.010 0.000 1.063 105 S CB 1.310 64.499 63.200 -0.019 0.000 0.881 105 S HN 0.257 nan 8.310 nan 0.000 0.493 106 M N 1.536 121.119 119.600 -0.028 0.000 2.465 106 M HA 0.100 4.579 4.480 -0.002 0.000 0.249 106 M C 0.031 176.293 176.300 -0.063 0.000 1.130 106 M CA 0.436 55.712 55.300 -0.041 0.000 1.067 106 M CB 0.250 32.830 32.600 -0.033 0.000 1.394 106 M HN 0.745 nan 8.290 nan 0.000 0.483 107 E N -1.146 119.016 120.200 -0.063 0.000 2.429 107 E HA 0.814 5.163 4.350 -0.002 0.000 0.280 107 E C -1.449 175.105 176.600 -0.077 0.000 1.068 107 E CA -1.087 55.260 56.400 -0.088 0.000 0.837 107 E CB 1.205 30.852 29.700 -0.088 0.000 1.357 107 E HN 0.012 nan 8.360 nan 0.000 0.455 108 A N 0.115 122.874 122.820 -0.103 0.000 2.610 108 A HA 0.710 5.029 4.320 -0.002 0.000 0.291 108 A C -1.538 175.982 177.584 -0.108 0.000 1.086 108 A CA -0.765 51.225 52.037 -0.078 0.000 0.677 108 A CB 1.702 20.664 19.000 -0.063 0.000 1.278 108 A HN 0.587 nan 8.150 nan 0.000 0.414 109 V N 0.336 120.216 119.914 -0.058 0.000 2.444 109 V HA 0.467 4.586 4.120 -0.002 0.000 0.294 109 V C -0.407 175.643 176.094 -0.072 0.000 1.022 109 V CA -0.613 61.620 62.300 -0.111 0.000 0.850 109 V CB 1.103 32.899 31.823 -0.046 0.000 0.992 109 V HN 1.036 nan 8.190 nan 0.000 0.426 110 C N 5.305 124.510 119.300 -0.157 0.000 2.329 110 C HA 0.623 5.082 4.460 -0.002 0.000 0.329 110 C C 0.735 175.655 174.990 -0.117 0.000 1.275 110 C CA -0.311 58.712 59.018 0.008 0.000 1.726 110 C CB 0.091 27.930 27.740 0.164 0.000 2.291 110 C HN 0.873 nan 8.230 nan 0.000 0.514 111 F N 3.876 123.905 119.950 0.132 0.000 2.678 111 F HA 0.271 4.797 4.527 -0.002 0.000 0.305 111 F C 1.595 177.479 175.800 0.139 0.000 1.090 111 F CA 0.035 58.111 58.000 0.126 0.000 1.272 111 F CB 0.053 39.102 39.000 0.082 0.000 1.060 111 F HN 0.519 nan 8.300 nan 0.000 0.576 112 L N -0.137 121.244 121.223 0.264 0.000 2.465 112 L HA -0.101 4.238 4.340 -0.002 0.000 0.224 112 L C 2.135 179.174 176.870 0.281 0.000 1.145 112 L CA 1.257 56.241 54.840 0.240 0.000 0.834 112 L CB -1.032 41.135 42.059 0.180 0.000 0.944 112 L HN 0.215 nan 8.230 nan 0.000 0.451 113 T N -3.915 110.770 114.554 0.219 0.000 3.072 113 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 113 T C 1.388 176.154 174.700 0.110 0.000 1.127 113 T CA 0.504 62.694 62.100 0.150 0.000 1.107 113 T CB -0.092 68.777 68.868 0.002 0.000 0.910 113 T HN 0.395 nan 8.240 nan 0.000 0.513 114 E N 0.501 120.795 120.200 0.157 0.000 2.478 114 E HA 0.216 4.565 4.350 -0.002 0.000 0.194 114 E C 0.301 176.991 176.600 0.151 0.000 1.045 114 E CA -0.261 56.227 56.400 0.147 0.000 0.868 114 E CB -0.051 29.767 29.700 0.197 0.000 0.885 114 E HN 0.543 nan 8.360 nan 0.000 0.505 115 L N 1.296 122.623 121.223 0.173 0.000 2.499 115 L HA -0.044 4.295 4.340 -0.002 0.000 0.281 115 L C 0.607 177.543 176.870 0.110 0.000 1.234 115 L CA 0.196 55.156 54.840 0.199 0.000 0.839 115 L CB 0.030 42.237 42.059 0.248 0.000 1.104 115 L HN 0.161 nan 8.230 nan 0.000 0.500 116 H N 1.526 120.633 119.070 0.061 0.000 2.620 116 H HA 0.434 4.989 4.556 -0.002 0.000 0.313 116 H C -1.086 174.218 175.328 -0.039 0.000 1.075 116 H CA -0.379 55.669 56.048 -0.001 0.000 1.397 116 H CB 0.878 30.640 29.762 0.000 0.000 1.446 116 H HN 0.192 nan 8.280 nan 0.000 0.493 117 V N 6.506 126.184 119.914 -0.393 0.000 2.409 117 V HA 0.129 4.248 4.120 -0.002 0.000 0.290 117 V C -0.356 175.514 176.094 -0.373 0.000 1.017 117 V CA -1.233 60.883 62.300 -0.307 0.000 0.841 117 V CB 1.274 32.846 31.823 -0.418 0.000 1.003 117 V HN 0.881 nan 8.190 nan 0.000 0.426 118 K N 3.738 124.008 120.400 -0.216 0.000 2.392 118 K HA -0.011 4.308 4.320 -0.002 0.000 0.259 118 K C 1.366 177.870 176.600 -0.160 0.000 1.141 118 K CA 1.117 57.319 56.287 -0.142 0.000 1.208 118 K CB -0.381 32.099 32.500 -0.034 0.000 0.786 118 K HN 1.263 nan 8.250 nan 0.000 0.498 119 G N 2.530 111.236 108.800 -0.157 0.000 2.180 119 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.263 119 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.263 119 G C -0.283 174.552 174.900 -0.109 0.000 0.989 119 G CA 0.043 45.078 45.100 -0.108 0.000 0.692 119 G HN 0.481 nan 8.290 nan 0.000 0.526 120 R N 0.634 121.048 120.500 -0.143 0.000 2.295 120 R HA 0.343 4.682 4.340 -0.002 0.000 0.324 120 R C 0.628 176.933 176.300 0.008 0.000 0.968 120 R CA -0.545 55.519 56.100 -0.060 0.000 0.837 120 R CB 0.911 31.141 30.300 -0.118 0.000 1.133 120 R HN 0.570 nan 8.270 nan 0.000 0.450 121 N N 1.409 120.214 118.700 0.175 0.000 2.322 121 N HA -0.058 4.681 4.740 -0.002 0.000 0.270 121 N C 0.771 176.351 175.510 0.117 0.000 1.286 121 N CA -0.343 52.791 53.050 0.140 0.000 0.948 121 N CB 0.349 38.946 38.487 0.184 0.000 1.164 121 N HN 0.464 nan 8.380 nan 0.000 0.551 122 N N -0.900 117.848 118.700 0.080 0.000 2.104 122 N HA -0.267 4.472 4.740 -0.002 0.000 0.190 122 N C 1.466 176.995 175.510 0.033 0.000 1.024 122 N CA 1.134 54.210 53.050 0.043 0.000 0.853 122 N CB -0.319 38.195 38.487 0.045 0.000 1.008 122 N HN 0.631 nan 8.380 nan 0.000 0.424 123 Y N 0.324 120.576 120.300 -0.080 0.000 2.081 123 Y HA -0.230 4.319 4.550 -0.002 0.000 0.280 123 Y C 1.974 177.728 175.900 -0.244 0.000 1.163 123 Y CA 2.190 60.170 58.100 -0.200 0.000 1.135 123 Y CB -0.929 37.355 38.460 -0.294 0.000 0.970 123 Y HN 0.133 nan 8.280 nan 0.000 0.498 124 W N 0.870 122.183 121.300 0.022 0.000 2.363 124 W HA -0.138 4.521 4.660 -0.002 0.000 0.296 124 W C 2.429 178.848 176.519 -0.167 0.000 1.212 124 W CA 1.515 58.801 57.345 -0.097 0.000 1.260 124 W CB -0.152 29.324 29.460 0.027 0.000 1.131 124 W HN -0.054 nan 8.180 nan 0.000 0.530 125 K N -0.231 120.191 120.400 0.037 0.000 2.097 125 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 125 K C 1.725 178.286 176.600 -0.064 0.000 1.050 125 K CA 1.502 57.745 56.287 -0.074 0.000 0.938 125 K CB -0.637 31.736 32.500 -0.213 0.000 0.718 125 K HN 0.064 nan 8.250 nan 0.000 0.442 126 V N 1.273 121.063 119.914 -0.206 0.000 2.379 126 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 126 V C 2.397 178.236 176.094 -0.425 0.000 1.044 126 V CA 1.505 63.572 62.300 -0.387 0.000 1.036 126 V CB -0.461 31.186 31.823 -0.292 0.000 0.664 126 V HN 0.290 nan 8.190 nan 0.000 0.453 127 R N -0.047 120.201 120.500 -0.420 0.000 2.081 127 R HA -0.197 4.142 4.340 -0.002 0.000 0.235 127 R C 2.378 178.553 176.300 -0.208 0.000 1.131 127 R CA 1.774 57.630 56.100 -0.406 0.000 0.960 127 R CB -0.198 29.721 30.300 -0.635 0.000 0.856 127 R HN 0.571 nan 8.270 nan 0.000 0.436 128 Q N -0.404 119.362 119.800 -0.057 0.000 2.124 128 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 128 Q C 2.090 178.050 176.000 -0.067 0.000 0.977 128 Q CA 1.718 57.547 55.803 0.044 0.000 0.850 128 Q CB -0.075 28.794 28.738 0.217 0.000 0.901 128 Q HN 0.455 nan 8.270 nan 0.000 0.429 129 A N 0.068 122.783 122.820 -0.176 0.000 1.898 129 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 129 A C 2.301 179.693 177.584 -0.320 0.000 1.181 129 A CA 1.180 53.010 52.037 -0.344 0.000 0.620 129 A CB -0.637 17.948 19.000 -0.693 0.000 0.819 129 A HN 0.208 nan 8.150 nan 0.000 0.442 130 V N 0.198 119.841 119.914 -0.452 0.000 2.295 130 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 130 V C 2.424 178.338 176.094 -0.300 0.000 1.049 130 V CA 2.360 64.310 62.300 -0.584 0.000 1.024 130 V CB -0.861 30.585 31.823 -0.627 0.000 0.648 130 V HN 0.642 nan 8.190 nan 0.000 0.447 131 E N -0.331 119.759 120.200 -0.183 0.000 2.110 131 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 131 E C 2.283 178.865 176.600 -0.031 0.000 0.988 131 E CA 1.789 58.144 56.400 -0.076 0.000 0.804 131 E CB -0.246 29.430 29.700 -0.040 0.000 0.745 131 E HN 0.553 nan 8.360 nan 0.000 0.458 132 T N 0.514 115.039 114.554 -0.047 0.000 2.857 132 T HA -0.070 4.279 4.350 -0.002 0.000 0.266 132 T C 1.910 176.626 174.700 0.027 0.000 1.048 132 T CA 0.964 63.053 62.100 -0.020 0.000 1.139 132 T CB -0.107 68.723 68.868 -0.063 0.000 0.874 132 T HN 0.234 nan 8.240 nan 0.000 0.455 133 A N 1.934 124.787 122.820 0.056 0.000 1.877 133 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 133 A C 2.317 180.012 177.584 0.186 0.000 1.186 133 A CA 1.224 53.362 52.037 0.169 0.000 0.620 133 A CB -0.310 18.907 19.000 0.362 0.000 0.822 133 A HN 0.181 nan 8.150 nan 0.000 0.443 134 K N -0.230 120.278 120.400 0.180 0.000 2.057 134 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 134 K C 1.941 178.636 176.600 0.158 0.000 1.049 134 K CA 1.743 58.141 56.287 0.185 0.000 0.931 134 K CB -0.412 32.185 32.500 0.162 0.000 0.714 134 K HN 0.689 nan 8.250 nan 0.000 0.440 135 E N 0.552 120.820 120.200 0.113 0.000 2.058 135 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 135 E C 1.619 178.300 176.600 0.136 0.000 0.997 135 E CA 2.167 58.628 56.400 0.101 0.000 0.801 135 E CB -0.239 29.488 29.700 0.045 0.000 0.746 135 E HN 0.197 nan 8.360 nan 0.000 0.450 136 T N 0.741 115.362 114.554 0.113 0.000 2.803 136 T HA -0.107 4.242 4.350 -0.002 0.000 0.269 136 T C 1.507 176.282 174.700 0.124 0.000 1.052 136 T CA 1.339 63.502 62.100 0.105 0.000 1.136 136 T CB -0.160 68.758 68.868 0.083 0.000 0.864 136 T HN 0.184 nan 8.240 nan 0.000 0.467 137 L N -0.450 120.858 121.223 0.141 0.000 2.591 137 L HA 0.249 4.588 4.340 -0.002 0.000 0.228 137 L C 0.652 177.604 176.870 0.138 0.000 1.133 137 L CA -0.314 54.597 54.840 0.119 0.000 0.880 137 L CB -0.455 41.667 42.059 0.105 0.000 1.033 137 L HN 0.243 nan 8.230 nan 0.000 0.450 138 Y N 2.061 122.407 120.300 0.076 0.000 2.610 138 Y HA 0.119 4.669 4.550 -0.001 0.000 0.332 138 Y C 0.693 176.651 175.900 0.098 0.000 1.201 138 Y CA -0.254 57.900 58.100 0.090 0.000 1.465 138 Y CB 0.576 39.092 38.460 0.093 0.000 1.283 138 Y HN 0.125 nan 8.280 nan 0.000 0.563 139 S N 5.626 120.942 115.700 -0.640 0.000 2.556 139 S HA 0.534 5.003 4.470 -0.002 0.000 0.271 139 S C -1.522 172.771 174.600 -0.512 0.000 1.135 139 S CA -0.930 57.047 58.200 -0.371 0.000 0.858 139 S CB 1.365 64.477 63.200 -0.146 0.000 1.114 139 S HN 0.605 nan 8.310 nan 0.000 0.468 140 F N 2.154 121.925 119.950 -0.298 0.000 2.564 140 F HA 0.483 5.009 4.527 -0.001 0.000 0.361 140 F C -0.403 175.352 175.800 -0.074 0.000 1.161 140 F CA -0.826 57.075 58.000 -0.165 0.000 1.198 140 F CB 0.896 39.915 39.000 0.032 0.000 1.424 140 F HN 0.707 nan 8.300 nan 0.000 0.517 141 D N 2.785 122.995 120.400 -0.317 0.000 2.431 141 D HA -0.047 4.592 4.640 -0.002 0.000 0.213 141 D C 1.713 177.815 176.300 -0.330 0.000 1.130 141 D CA 0.234 54.089 54.000 -0.242 0.000 0.834 141 D CB 0.368 41.086 40.800 -0.137 0.000 0.985 141 D HN 0.547 nan 8.370 nan 0.000 0.504 142 Q N 0.404 119.871 119.800 -0.555 0.000 2.234 142 Q HA -0.094 4.245 4.340 -0.002 0.000 0.206 142 Q C 1.603 177.427 176.000 -0.294 0.000 0.980 142 Q CA 0.829 56.387 55.803 -0.408 0.000 0.869 142 Q CB -0.341 28.133 28.738 -0.440 0.000 0.912 142 Q HN 0.371 nan 8.270 nan 0.000 0.436 143 L N 0.218 121.259 121.223 -0.303 0.000 2.741 143 L HA 0.277 4.616 4.340 -0.002 0.000 0.237 143 L C 0.262 177.083 176.870 -0.081 0.000 1.178 143 L CA -0.163 54.594 54.840 -0.139 0.000 0.973 143 L CB 0.256 42.279 42.059 -0.061 0.000 1.255 143 L HN -0.042 nan 8.230 nan 0.000 0.498 144 K N -0.065 120.279 120.400 -0.094 0.000 2.123 144 K HA 0.323 4.642 4.320 -0.002 0.000 0.259 144 K C 0.981 177.550 176.600 -0.051 0.000 0.960 144 K CA -0.092 56.163 56.287 -0.053 0.000 0.872 144 K CB 1.926 34.401 32.500 -0.042 0.000 1.079 144 K HN -0.064 nan 8.250 nan 0.000 0.440 145 T N -2.277 112.256 114.554 -0.035 0.000 2.990 145 T HA 0.040 4.389 4.350 -0.002 0.000 0.250 145 T C 0.946 175.629 174.700 -0.027 0.000 1.041 145 T CA 0.032 62.112 62.100 -0.033 0.000 1.010 145 T CB 0.086 68.938 68.868 -0.027 0.000 1.003 145 T HN 0.324 nan 8.240 nan 0.000 0.499 146 N N 2.746 121.433 118.700 -0.023 0.000 2.174 146 N HA 0.030 4.769 4.740 -0.002 0.000 0.191 146 N C 0.223 175.721 175.510 -0.021 0.000 1.059 146 N CA 0.856 53.895 53.050 -0.018 0.000 0.889 146 N CB -0.612 37.868 38.487 -0.011 0.000 1.069 146 N HN 0.694 nan 8.380 nan 0.000 0.461 147 K N 1.380 121.768 120.400 -0.020 0.000 2.407 147 K HA -0.157 4.162 4.320 -0.002 0.000 0.244 147 K C -0.095 176.491 176.600 -0.024 0.000 1.067 147 K CA 0.909 57.183 56.287 -0.023 0.000 1.124 147 K CB -0.548 31.932 32.500 -0.033 0.000 0.704 147 K HN 0.337 nan 8.250 nan 0.000 0.432 148 S N 2.216 117.904 115.700 -0.020 0.000 2.562 148 S HA 0.102 4.571 4.470 -0.002 0.000 0.246 148 S C -0.652 173.936 174.600 -0.021 0.000 1.056 148 S CA -0.131 58.057 58.200 -0.019 0.000 1.042 148 S CB -0.558 62.633 63.200 -0.014 0.000 0.822 148 S HN 0.933 nan 8.310 nan 0.000 0.465 149 E N -0.728 119.456 120.200 -0.027 0.000 7.494 149 E HA -0.146 4.203 4.350 -0.002 0.000 0.452 149 E C -2.730 173.857 176.600 -0.021 0.000 0.340 149 E CA -0.372 56.011 56.400 -0.029 0.000 0.626 149 E CB -2.320 27.362 29.700 -0.031 0.000 0.958 149 E HN 0.343 nan 8.360 nan 0.000 0.286 150 P HA -0.103 nan 4.420 nan 0.000 0.266 150 P C -0.357 176.937 177.300 -0.010 0.000 1.180 150 P CA 0.079 63.171 63.100 -0.012 0.000 0.765 150 P CB 0.465 32.157 31.700 -0.013 0.000 0.806 151 R N 4.108 124.606 120.500 -0.004 0.000 2.235 151 R HA 0.159 4.498 4.340 -0.002 0.000 0.338 151 R C -0.644 175.653 176.300 -0.004 0.000 1.087 151 R CA -0.191 55.906 56.100 -0.004 0.000 0.948 151 R CB 0.050 30.349 30.300 -0.001 0.000 1.099 151 R HN 0.357 nan 8.270 nan 0.000 0.483 152 R N 5.630 126.124 120.500 -0.009 0.000 2.494 152 R HA 0.266 4.605 4.340 -0.002 0.000 0.284 152 R C -1.973 174.314 176.300 -0.020 0.000 1.525 152 R CA -1.858 54.235 56.100 -0.012 0.000 1.460 152 R CB 1.278 31.570 30.300 -0.013 0.000 1.134 152 R HN 0.423 nan 8.270 nan 0.000 0.592 153 P HA -0.047 nan 4.420 nan 0.000 0.220 153 P C 0.449 177.726 177.300 -0.037 0.000 1.152 153 P CA 0.018 63.104 63.100 -0.023 0.000 0.812 153 P CB 0.367 32.059 31.700 -0.014 0.000 0.792 154 L N 1.274 122.472 121.223 -0.042 0.000 2.565 154 L HA 0.058 4.397 4.340 -0.002 0.000 0.275 154 L C 1.243 178.056 176.870 -0.095 0.000 1.137 154 L CA 0.630 55.430 54.840 -0.067 0.000 0.915 154 L CB -0.220 41.802 42.059 -0.061 0.000 1.232 154 L HN -0.131 nan 8.230 nan 0.000 0.473 155 R N 3.005 123.437 120.500 -0.114 0.000 2.250 155 R HA 0.228 4.567 4.340 -0.002 0.000 0.194 155 R C -0.115 176.058 176.300 -0.213 0.000 0.927 155 R CA 0.172 56.190 56.100 -0.137 0.000 1.052 155 R CB 0.503 30.744 30.300 -0.098 0.000 1.055 155 R HN 0.483 nan 8.270 nan 0.000 0.537 156 K N 0.731 120.997 120.400 -0.225 0.000 2.426 156 K HA 0.425 4.744 4.320 -0.002 0.000 0.251 156 K C -1.358 175.043 176.600 -0.331 0.000 0.941 156 K CA -0.728 55.379 56.287 -0.299 0.000 0.808 156 K CB 2.666 35.042 32.500 -0.206 0.000 1.265 156 K HN -0.200 nan 8.250 nan 0.000 0.432 157 M N 2.362 121.682 119.600 -0.466 0.000 2.165 157 M HA 0.284 4.763 4.480 -0.002 0.000 0.283 157 M C -1.941 174.055 176.300 -0.507 0.000 0.978 157 M CA -0.574 54.446 55.300 -0.468 0.000 0.948 157 M CB 1.720 34.014 32.600 -0.511 0.000 1.599 157 M HN 0.335 nan 8.290 nan 0.000 0.450 158 V N 5.977 125.653 119.914 -0.396 0.000 2.407 158 V HA 0.469 4.588 4.120 -0.002 0.000 0.278 158 V C -0.740 175.123 176.094 -0.385 0.000 1.037 158 V CA -0.264 61.849 62.300 -0.312 0.000 0.900 158 V CB 0.838 32.551 31.823 -0.184 0.000 0.983 158 V HN 0.677 nan 8.190 nan 0.000 0.459 159 F N 3.354 123.285 119.950 -0.031 0.000 2.410 159 F HA 0.400 4.926 4.527 -0.002 0.000 0.349 159 F C 0.531 176.240 175.800 -0.152 0.000 1.117 159 F CA -0.817 57.136 58.000 -0.077 0.000 1.104 159 F CB 0.975 39.966 39.000 -0.014 0.000 1.122 159 F HN 0.464 nan 8.300 nan 0.000 0.483 160 N N 1.946 120.586 118.700 -0.101 0.000 2.499 160 N HA 0.549 5.288 4.740 -0.002 0.000 0.281 160 N C -1.278 174.226 175.510 -0.010 0.000 1.098 160 N CA -0.426 52.506 53.050 -0.196 0.000 0.979 160 N CB 1.087 39.184 38.487 -0.649 0.000 1.121 160 N HN 0.411 nan 8.380 nan 0.000 0.466 161 V N 2.076 122.007 119.914 0.029 0.000 2.715 161 V HA 0.610 4.729 4.120 -0.002 0.000 0.310 161 V C -1.992 174.150 176.094 0.081 0.000 1.054 161 V CA -1.888 60.448 62.300 0.060 0.000 0.928 161 V CB 1.700 33.554 31.823 0.051 0.000 1.007 161 V HN 0.584 nan 8.190 nan 0.000 0.437 162 P HA -0.133 nan 4.420 nan 0.000 0.214 162 P C 0.723 178.071 177.300 0.081 0.000 1.172 162 P CA 2.582 65.740 63.100 0.096 0.000 0.925 162 P CB -0.083 31.667 31.700 0.082 0.000 0.793 163 T N -5.112 109.479 114.554 0.063 0.000 2.888 163 T HA 0.408 4.757 4.350 -0.002 0.000 0.288 163 T C 0.868 175.595 174.700 0.045 0.000 1.063 163 T CA -0.959 61.173 62.100 0.053 0.000 1.010 163 T CB 1.575 70.470 68.868 0.044 0.000 1.214 163 T HN -0.153 nan 8.240 nan 0.000 0.533 164 R N -0.135 120.388 120.500 0.039 0.000 2.285 164 R HA 0.060 4.399 4.340 -0.002 0.000 0.213 164 R C 2.541 178.859 176.300 0.029 0.000 1.068 164 R CA 0.586 56.706 56.100 0.033 0.000 1.004 164 R CB -0.146 30.172 30.300 0.029 0.000 0.873 164 R HN 0.593 nan 8.270 nan 0.000 0.467 165 R N 1.352 121.869 120.500 0.028 0.000 2.082 165 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 165 R C 1.716 178.032 176.300 0.026 0.000 1.136 165 R CA 1.660 57.774 56.100 0.023 0.000 0.935 165 R CB -0.307 30.006 30.300 0.023 0.000 0.842 165 R HN 0.341 nan 8.270 nan 0.000 0.430 166 E N 1.624 121.843 120.200 0.032 0.000 2.520 166 E HA -0.129 4.220 4.350 -0.002 0.000 0.201 166 E C 1.703 178.325 176.600 0.037 0.000 1.122 166 E CA 0.547 56.968 56.400 0.036 0.000 0.896 166 E CB -0.245 29.479 29.700 0.041 0.000 0.891 166 E HN 0.426 nan 8.360 nan 0.000 0.533 167 L N 0.740 121.983 121.223 0.033 0.000 2.093 167 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 167 L C 2.429 179.317 176.870 0.030 0.000 1.085 167 L CA 1.454 56.313 54.840 0.032 0.000 0.755 167 L CB -0.485 41.590 42.059 0.028 0.000 0.904 167 L HN 0.112 nan 8.230 nan 0.000 0.435 168 T N -0.716 113.855 114.554 0.028 0.000 2.643 168 T HA -0.192 4.157 4.350 -0.002 0.000 0.264 168 T C 2.117 176.843 174.700 0.043 0.000 1.045 168 T CA 1.845 63.963 62.100 0.029 0.000 1.155 168 T CB -0.204 68.678 68.868 0.023 0.000 0.863 168 T HN 0.555 nan 8.240 nan 0.000 0.420 169 S N 1.172 116.906 115.700 0.056 0.000 2.383 169 S HA -0.049 4.420 4.470 -0.002 0.000 0.229 169 S C 2.387 177.046 174.600 0.097 0.000 1.030 169 S CA 1.449 59.715 58.200 0.110 0.000 1.002 169 S CB -1.198 62.065 63.200 0.105 0.000 0.829 169 S HN 0.529 nan 8.310 nan 0.000 0.467 170 G N 1.840 110.667 108.800 0.044 0.000 2.442 170 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.219 170 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.219 170 G C 1.395 176.287 174.900 -0.014 0.000 1.141 170 G CA 0.897 46.002 45.100 0.008 0.000 0.763 170 G HN 0.723 nan 8.290 nan 0.000 0.554 171 E N -0.058 120.141 120.200 -0.002 0.000 2.152 171 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 171 E C 2.711 179.255 176.600 -0.093 0.000 0.983 171 E CA 0.131 56.518 56.400 -0.022 0.000 0.818 171 E CB -0.049 29.649 29.700 -0.004 0.000 0.758 171 E HN 0.146 nan 8.360 nan 0.000 0.467 172 R N 0.770 121.208 120.500 -0.103 0.000 2.092 172 R HA -0.016 4.323 4.340 -0.002 0.000 0.231 172 R C 2.283 178.317 176.300 -0.444 0.000 1.119 172 R CA 1.152 57.070 56.100 -0.303 0.000 0.970 172 R CB -0.575 29.647 30.300 -0.130 0.000 0.864 172 R HN 0.167 nan 8.270 nan 0.000 0.440 173 A N 1.188 123.851 122.820 -0.262 0.000 1.883 173 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 173 A C 2.305 179.671 177.584 -0.364 0.000 1.186 173 A CA 1.274 52.993 52.037 -0.531 0.000 0.624 173 A CB -0.528 18.147 19.000 -0.542 0.000 0.822 173 A HN 0.195 nan 8.150 nan 0.000 0.444 174 I N -0.700 119.741 120.570 -0.215 0.000 2.179 174 I HA -0.311 3.858 4.170 -0.002 0.000 0.242 174 I C 2.855 178.909 176.117 -0.104 0.000 1.088 174 I CA 1.851 63.076 61.300 -0.124 0.000 1.357 174 I CB -0.386 37.621 38.000 0.013 0.000 1.051 174 I HN 0.562 nan 8.210 nan 0.000 0.409 175 Q N 0.645 120.369 119.800 -0.127 0.000 2.030 175 Q HA -0.271 4.068 4.340 -0.002 0.000 0.204 175 Q C 2.169 178.153 176.000 -0.026 0.000 0.986 175 Q CA 2.060 57.813 55.803 -0.083 0.000 0.843 175 Q CB -0.200 28.463 28.738 -0.125 0.000 0.904 175 Q HN 0.624 nan 8.270 nan 0.000 0.420 176 H N -1.517 117.451 119.070 -0.170 0.000 2.357 176 H HA -0.053 4.502 4.556 -0.002 0.000 0.301 176 H C 2.018 177.247 175.328 -0.164 0.000 1.082 176 H CA 0.407 56.339 56.048 -0.195 0.000 1.342 176 H CB -0.093 29.509 29.762 -0.266 0.000 1.389 176 H HN 0.497 nan 8.280 nan 0.000 0.511 177 G N 0.640 109.390 108.800 -0.084 0.000 2.432 177 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.219 177 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.219 177 G C 1.615 176.476 174.900 -0.066 0.000 1.135 177 G CA 0.551 45.580 45.100 -0.118 0.000 0.767 177 G HN 0.213 nan 8.290 nan 0.000 0.550 178 L N 0.281 121.485 121.223 -0.031 0.000 2.095 178 L HA 0.115 4.454 4.340 -0.002 0.000 0.204 178 L C 3.348 180.237 176.870 0.031 0.000 1.080 178 L CA 0.788 55.644 54.840 0.027 0.000 0.759 178 L CB -0.318 41.784 42.059 0.073 0.000 0.914 178 L HN 0.270 nan 8.230 nan 0.000 0.439 179 A N 0.528 123.356 122.820 0.015 0.000 1.877 179 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 179 A C 2.218 179.794 177.584 -0.013 0.000 1.186 179 A CA 1.485 53.520 52.037 -0.003 0.000 0.620 179 A CB -0.653 18.329 19.000 -0.031 0.000 0.822 179 A HN 0.310 nan 8.150 nan 0.000 0.443 180 I N -0.202 120.358 120.570 -0.017 0.000 2.179 180 I HA -0.295 3.874 4.170 -0.002 0.000 0.242 180 I C 2.993 179.116 176.117 0.010 0.000 1.088 180 I CA 1.146 62.439 61.300 -0.012 0.000 1.357 180 I CB -0.411 37.584 38.000 -0.008 0.000 1.051 180 I HN 0.362 nan 8.210 nan 0.000 0.409 181 A N 0.738 123.568 122.820 0.017 0.000 1.940 181 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 181 A C 2.522 180.147 177.584 0.068 0.000 1.176 181 A CA 1.934 53.995 52.037 0.040 0.000 0.631 181 A CB -0.791 18.237 19.000 0.046 0.000 0.814 181 A HN 0.461 nan 8.150 nan 0.000 0.446 182 A N -0.586 122.275 122.820 0.069 0.000 1.930 182 A HA 0.155 4.474 4.320 -0.002 0.000 0.217 182 A C 2.378 180.016 177.584 0.089 0.000 1.175 182 A CA 1.819 53.911 52.037 0.092 0.000 0.627 182 A CB -1.257 17.792 19.000 0.083 0.000 0.815 182 A HN 0.706 nan 8.150 nan 0.000 0.443 183 G N -0.108 108.720 108.800 0.048 0.000 2.408 183 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.217 183 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.217 183 G C 1.521 176.464 174.900 0.072 0.000 1.150 183 G CA 1.007 46.132 45.100 0.042 0.000 0.776 183 G HN 0.460 nan 8.290 nan 0.000 0.542 184 I N 0.351 120.952 120.570 0.052 0.000 2.179 184 I HA -0.173 3.996 4.170 -0.002 0.000 0.242 184 I C 2.736 178.878 176.117 0.042 0.000 1.088 184 I CA 1.486 62.805 61.300 0.032 0.000 1.357 184 I CB -0.158 37.848 38.000 0.009 0.000 1.051 184 I HN 0.152 nan 8.210 nan 0.000 0.409 185 K N 1.200 121.655 120.400 0.093 0.000 2.032 185 K HA -0.215 4.104 4.320 -0.002 0.000 0.209 185 K C 2.188 178.928 176.600 0.233 0.000 1.048 185 K CA 1.614 58.009 56.287 0.181 0.000 0.927 185 K CB -0.127 32.529 32.500 0.259 0.000 0.712 185 K HN 0.301 nan 8.250 nan 0.000 0.441 186 A N 0.979 123.932 122.820 0.222 0.000 1.902 186 A HA -0.118 4.200 4.320 -0.002 0.000 0.217 186 A C 2.299 180.031 177.584 0.247 0.000 1.181 186 A CA 1.931 54.136 52.037 0.280 0.000 0.623 186 A CB -0.727 18.498 19.000 0.377 0.000 0.818 186 A HN 0.499 nan 8.150 nan 0.000 0.443 187 A N -0.051 122.885 122.820 0.193 0.000 1.898 187 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 187 A C 2.102 179.745 177.584 0.099 0.000 1.181 187 A CA 1.622 53.748 52.037 0.148 0.000 0.620 187 A CB -0.391 18.674 19.000 0.107 0.000 0.819 187 A HN 0.537 nan 8.150 nan 0.000 0.442 188 K N -0.289 120.137 120.400 0.043 0.000 2.057 188 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 188 K C 1.437 178.105 176.600 0.114 0.000 1.049 188 K CA 1.383 57.647 56.287 -0.039 0.000 0.931 188 K CB -0.312 31.962 32.500 -0.376 0.000 0.714 188 K HN 0.359 nan 8.250 nan 0.000 0.440 189 D N 1.359 121.922 120.400 0.272 0.000 2.097 189 D HA -0.123 4.516 4.640 -0.002 0.000 0.195 189 D C 2.024 178.472 176.300 0.247 0.000 0.989 189 D CA 1.001 55.233 54.000 0.386 0.000 0.827 189 D CB -0.253 40.793 40.800 0.411 0.000 0.966 189 D HN 0.092 nan 8.370 nan 0.000 0.456 190 L N 0.367 121.701 121.223 0.184 0.000 2.046 190 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 190 L C 2.559 179.480 176.870 0.085 0.000 1.077 190 L CA 1.418 56.343 54.840 0.141 0.000 0.747 190 L CB -0.686 41.428 42.059 0.091 0.000 0.896 190 L HN 0.092 nan 8.230 nan 0.000 0.432 191 G N -0.240 108.616 108.800 0.094 0.000 2.404 191 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.215 191 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.215 191 G C 1.377 176.313 174.900 0.060 0.000 1.174 191 G CA 0.571 45.757 45.100 0.143 0.000 0.780 191 G HN 0.310 nan 8.290 nan 0.000 0.537 192 N N 0.149 118.812 118.700 -0.061 0.000 2.309 192 N HA 0.003 4.742 4.740 -0.002 0.000 0.182 192 N C 1.152 176.379 175.510 -0.471 0.000 1.018 192 N CA 0.308 53.113 53.050 -0.408 0.000 0.876 192 N CB -0.206 37.657 38.487 -1.038 0.000 0.972 192 N HN 0.160 nan 8.380 nan 0.000 0.434 193 M N 2.272 121.757 119.600 -0.191 0.000 2.250 193 M HA 0.044 4.523 4.480 -0.002 0.000 0.337 193 M C -1.992 174.230 176.300 -0.129 0.000 1.161 193 M CA -1.485 53.810 55.300 -0.009 0.000 1.088 193 M CB -0.258 32.331 32.600 -0.018 0.000 1.639 193 M HN -0.014 nan 8.290 nan 0.000 0.447 194 P HA 0.182 nan 4.420 nan 0.000 0.275 194 P C -2.344 174.863 177.300 -0.155 0.000 1.228 194 P CA -1.219 61.794 63.100 -0.145 0.000 0.786 194 P CB -0.077 31.560 31.700 -0.105 0.000 0.927 195 P HA -0.140 nan 4.420 nan 0.000 0.226 195 P C 1.282 178.505 177.300 -0.129 0.000 1.146 195 P CA 1.107 64.142 63.100 -0.109 0.000 0.773 195 P CB -0.218 31.418 31.700 -0.107 0.000 0.772 196 N N -0.417 118.189 118.700 -0.156 0.000 2.244 196 N HA -0.072 4.667 4.740 -0.002 0.000 0.183 196 N C 1.369 176.799 175.510 -0.133 0.000 1.016 196 N CA 1.299 54.266 53.050 -0.138 0.000 0.866 196 N CB -0.333 38.073 38.487 -0.135 0.000 0.980 196 N HN 0.155 nan 8.380 nan 0.000 0.430 197 I N -1.627 118.832 120.570 -0.185 0.000 3.570 197 I HA 0.127 4.296 4.170 -0.002 0.000 0.270 197 I C 0.409 176.247 176.117 -0.465 0.000 1.162 197 I CA -0.085 61.042 61.300 -0.287 0.000 1.413 197 I CB 0.168 37.976 38.000 -0.321 0.000 1.437 197 I HN 0.025 nan 8.210 nan 0.000 0.457 198 C N 4.367 123.394 119.300 -0.455 0.000 2.423 198 C HA 0.255 4.714 4.460 -0.002 0.000 0.378 198 C C 0.423 175.373 174.990 -0.067 0.000 1.068 198 C CA -0.667 58.136 59.018 -0.358 0.000 1.371 198 C CB -2.609 25.016 27.740 -0.193 0.000 1.856 198 C HN 0.430 nan 8.230 nan 0.000 0.523 199 N N 3.431 122.145 118.700 0.023 0.000 2.813 199 N HA 0.628 5.367 4.740 -0.002 0.000 0.320 199 N C 0.818 176.396 175.510 0.113 0.000 1.315 199 N CA -0.198 52.888 53.050 0.060 0.000 0.871 199 N CB 0.476 38.986 38.487 0.039 0.000 1.241 199 N HN 0.280 nan 8.380 nan 0.000 0.602 200 A N -0.494 122.380 122.820 0.090 0.000 1.940 200 A HA 0.002 4.321 4.320 -0.002 0.000 0.219 200 A C 2.100 179.738 177.584 0.090 0.000 1.176 200 A CA 2.209 54.301 52.037 0.091 0.000 0.631 200 A CB -1.635 17.415 19.000 0.083 0.000 0.814 200 A HN 0.817 nan 8.150 nan 0.000 0.446 201 A N -1.653 121.220 122.820 0.088 0.000 1.933 201 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 201 A C 2.130 179.776 177.584 0.104 0.000 1.175 201 A CA 1.674 53.758 52.037 0.079 0.000 0.628 201 A CB -0.774 18.268 19.000 0.071 0.000 0.814 201 A HN 0.710 nan 8.150 nan 0.000 0.444 202 Y N 0.483 120.783 120.300 -0.001 0.000 2.181 202 Y HA -0.137 4.412 4.550 -0.002 0.000 0.288 202 Y C 1.969 177.853 175.900 -0.027 0.000 1.146 202 Y CA 1.762 59.855 58.100 -0.012 0.000 1.164 202 Y CB -0.230 38.222 38.460 -0.014 0.000 0.982 202 Y HN 0.224 nan 8.280 nan 0.000 0.515 203 L N -0.652 120.620 121.223 0.081 0.000 2.083 203 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 203 L C 2.744 179.582 176.870 -0.052 0.000 1.083 203 L CA 1.084 55.908 54.840 -0.027 0.000 0.752 203 L CB -0.989 41.100 42.059 0.049 0.000 0.899 203 L HN 0.313 nan 8.230 nan 0.000 0.433 204 A N -0.725 122.091 122.820 -0.007 0.000 1.902 204 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 204 A C 2.560 180.128 177.584 -0.026 0.000 1.181 204 A CA 2.064 54.104 52.037 0.005 0.000 0.623 204 A CB -0.707 18.305 19.000 0.019 0.000 0.818 204 A HN 0.371 nan 8.150 nan 0.000 0.443 205 S N -1.018 114.636 115.700 -0.076 0.000 2.368 205 S HA -0.194 4.275 4.470 -0.002 0.000 0.225 205 S C 2.141 176.656 174.600 -0.142 0.000 1.030 205 S CA 1.590 59.726 58.200 -0.106 0.000 0.999 205 S CB -0.373 62.743 63.200 -0.140 0.000 0.844 205 S HN 0.580 nan 8.310 nan 0.000 0.459 206 Q N 0.717 120.365 119.800 -0.254 0.000 2.119 206 Q HA 0.071 4.410 4.340 -0.002 0.000 0.201 206 Q C 2.528 178.568 176.000 0.066 0.000 0.972 206 Q CA 1.362 57.035 55.803 -0.217 0.000 0.847 206 Q CB -0.873 27.547 28.738 -0.531 0.000 0.903 206 Q HN 0.676 nan 8.270 nan 0.000 0.433 207 A N 1.436 124.302 122.820 0.077 0.000 1.902 207 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 207 A C 2.177 179.839 177.584 0.130 0.000 1.181 207 A CA 1.210 53.358 52.037 0.185 0.000 0.623 207 A CB -0.361 18.719 19.000 0.133 0.000 0.818 207 A HN 0.231 nan 8.150 nan 0.000 0.443 208 R N -0.670 119.873 120.500 0.071 0.000 2.075 208 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 208 R C 2.421 178.762 176.300 0.068 0.000 1.126 208 R CA 1.500 57.636 56.100 0.060 0.000 0.963 208 R CB -0.387 29.933 30.300 0.032 0.000 0.858 208 R HN 0.681 nan 8.270 nan 0.000 0.435 209 Q N 0.558 120.394 119.800 0.060 0.000 2.135 209 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 209 Q C 2.146 178.214 176.000 0.113 0.000 0.981 209 Q CA 1.174 57.016 55.803 0.064 0.000 0.856 209 Q CB -0.169 28.594 28.738 0.042 0.000 0.902 209 Q HN 0.168 nan 8.270 nan 0.000 0.425 210 L N 0.518 121.851 121.223 0.184 0.000 2.046 210 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 210 L C 2.153 179.159 176.870 0.226 0.000 1.077 210 L CA 1.951 56.929 54.840 0.229 0.000 0.747 210 L CB -0.648 41.523 42.059 0.187 0.000 0.896 210 L HN 0.121 nan 8.230 nan 0.000 0.432 211 A N -0.824 122.090 122.820 0.157 0.000 1.902 211 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 211 A C 1.969 179.619 177.584 0.110 0.000 1.181 211 A CA 1.792 53.912 52.037 0.139 0.000 0.623 211 A CB -0.783 18.275 19.000 0.098 0.000 0.818 211 A HN 0.526 nan 8.150 nan 0.000 0.443 212 D N 0.061 120.504 120.400 0.072 0.000 2.117 212 D HA -0.085 4.554 4.640 -0.002 0.000 0.197 212 D C 2.183 178.477 176.300 -0.010 0.000 0.987 212 D CA 1.609 55.627 54.000 0.030 0.000 0.829 212 D CB -0.443 40.367 40.800 0.017 0.000 0.961 212 D HN 0.370 nan 8.370 nan 0.000 0.460 213 S N -0.583 115.093 115.700 -0.041 0.000 2.419 213 S HA -0.127 4.342 4.470 -0.002 0.000 0.233 213 S C 0.467 174.792 174.600 -0.457 0.000 1.016 213 S CA 0.703 58.751 58.200 -0.253 0.000 0.974 213 S CB -0.076 62.931 63.200 -0.322 0.000 0.786 213 S HN 0.340 nan 8.310 nan 0.000 0.492 214 Y N 0.537 120.857 120.300 0.034 0.000 2.517 214 Y HA 0.255 4.804 4.550 -0.002 0.000 0.330 214 Y C 1.436 177.363 175.900 0.046 0.000 0.917 214 Y CA -0.734 57.393 58.100 0.045 0.000 1.131 214 Y CB -0.142 38.354 38.460 0.061 0.000 1.175 214 Y HN 0.182 nan 8.280 nan 0.000 0.620 215 S N -1.107 114.660 115.700 0.111 0.000 2.465 215 S HA -0.217 4.252 4.470 -0.002 0.000 0.241 215 S C 1.579 176.222 174.600 0.071 0.000 1.000 215 S CA 1.215 59.464 58.200 0.081 0.000 0.964 215 S CB -0.016 63.209 63.200 0.040 0.000 0.763 215 S HN 0.497 nan 8.310 nan 0.000 0.512 216 K N 1.042 121.492 120.400 0.083 0.000 2.305 216 K HA 0.223 4.542 4.320 -0.002 0.000 0.199 216 K C 1.194 177.813 176.600 0.033 0.000 1.047 216 K CA 0.748 57.067 56.287 0.053 0.000 0.976 216 K CB 0.076 32.609 32.500 0.054 0.000 0.765 216 K HN 0.409 nan 8.250 nan 0.000 0.474 217 N N -0.399 118.340 118.700 0.066 0.000 2.143 217 N HA 0.075 4.814 4.740 -0.002 0.000 0.222 217 N C -0.926 174.584 175.510 -0.001 0.000 1.264 217 N CA 0.160 53.193 53.050 -0.029 0.000 0.897 217 N CB 1.771 40.247 38.487 -0.017 0.000 1.092 217 N HN -0.159 nan 8.380 nan 0.000 0.516 218 V N 2.103 122.073 119.914 0.094 0.000 2.604 218 V HA 0.556 4.675 4.120 -0.002 0.000 0.305 218 V C -0.336 175.800 176.094 0.070 0.000 1.043 218 V CA -0.609 61.752 62.300 0.102 0.000 0.888 218 V CB 2.679 34.600 31.823 0.164 0.000 0.995 218 V HN -0.042 nan 8.190 nan 0.000 0.429 219 I N 2.740 123.340 120.570 0.050 0.000 2.499 219 I HA 0.459 4.628 4.170 -0.002 0.000 0.288 219 I C -0.327 175.822 176.117 0.054 0.000 1.048 219 I CA -0.199 61.129 61.300 0.046 0.000 1.062 219 I CB 2.468 40.486 38.000 0.031 0.000 1.238 219 I HN 0.519 nan 8.210 nan 0.000 0.426 220 T N 5.866 120.457 114.554 0.063 0.000 2.797 220 T HA 0.533 4.882 4.350 -0.002 0.000 0.279 220 T C -0.346 174.395 174.700 0.069 0.000 0.991 220 T CA -0.737 61.404 62.100 0.069 0.000 0.979 220 T CB 1.137 70.051 68.868 0.076 0.000 0.943 220 T HN 0.324 nan 8.240 nan 0.000 0.444 221 R N 2.065 122.614 120.500 0.081 0.000 2.670 221 R HA 0.649 4.988 4.340 -0.002 0.000 0.289 221 R C -1.295 175.048 176.300 0.072 0.000 0.965 221 R CA -0.747 55.404 56.100 0.085 0.000 0.899 221 R CB 2.104 32.478 30.300 0.123 0.000 1.173 221 R HN 0.384 nan 8.270 nan 0.000 0.456 222 V N 4.673 124.617 119.914 0.049 0.000 2.350 222 V HA 0.370 4.489 4.120 -0.002 0.000 0.285 222 V C -0.155 175.941 176.094 0.003 0.000 1.014 222 V CA -0.754 61.562 62.300 0.026 0.000 0.831 222 V CB 1.535 33.371 31.823 0.022 0.000 1.000 222 V HN 0.517 nan 8.190 nan 0.000 0.433 223 I N 4.881 125.431 120.570 -0.033 0.000 2.297 223 I HA 0.570 4.739 4.170 -0.002 0.000 0.291 223 I C 1.028 177.072 176.117 -0.122 0.000 1.033 223 I CA 0.668 61.920 61.300 -0.081 0.000 1.253 223 I CB 1.276 39.180 38.000 -0.159 0.000 1.396 223 I HN 0.664 nan 8.210 nan 0.000 0.476 224 G N 3.940 112.683 108.800 -0.095 0.000 2.532 224 G HA2 0.258 4.217 3.960 -0.002 0.000 0.291 224 G HA3 0.258 4.217 3.960 -0.002 0.000 0.291 224 G C 0.582 175.396 174.900 -0.143 0.000 1.349 224 G CA -0.314 44.722 45.100 -0.106 0.000 1.038 224 G HN 0.630 nan 8.290 nan 0.000 0.518 225 E N -1.017 119.111 120.200 -0.120 0.000 2.110 225 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 225 E C 2.356 178.902 176.600 -0.090 0.000 0.988 225 E CA 1.175 57.502 56.400 -0.122 0.000 0.804 225 E CB 0.086 29.738 29.700 -0.079 0.000 0.745 225 E HN 0.426 nan 8.360 nan 0.000 0.458 226 Q N 0.937 120.700 119.800 -0.061 0.000 2.119 226 Q HA -0.170 4.169 4.340 -0.002 0.000 0.201 226 Q C 1.878 177.849 176.000 -0.047 0.000 0.972 226 Q CA 1.527 57.306 55.803 -0.040 0.000 0.847 226 Q CB -0.039 28.685 28.738 -0.023 0.000 0.903 226 Q HN 0.242 nan 8.270 nan 0.000 0.433 227 Q N -1.066 118.698 119.800 -0.060 0.000 2.172 227 Q HA -0.068 4.271 4.340 -0.002 0.000 0.200 227 Q C 1.945 177.894 176.000 -0.086 0.000 0.964 227 Q CA 1.048 56.819 55.803 -0.053 0.000 0.855 227 Q CB 0.016 28.730 28.738 -0.040 0.000 0.918 227 Q HN 0.444 nan 8.270 nan 0.000 0.444 228 M N 0.140 119.652 119.600 -0.147 0.000 2.108 228 M HA -0.226 4.253 4.480 -0.002 0.000 0.261 228 M C 2.246 178.438 176.300 -0.179 0.000 1.066 228 M CA 1.629 56.808 55.300 -0.203 0.000 1.107 228 M CB -0.206 32.215 32.600 -0.299 0.000 1.356 228 M HN 0.054 nan 8.290 nan 0.000 0.406 229 K N 0.647 120.974 120.400 -0.122 0.000 2.026 229 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 229 K C 1.661 178.222 176.600 -0.064 0.000 1.048 229 K CA 1.682 57.921 56.287 -0.079 0.000 0.929 229 K CB 0.022 32.524 32.500 0.005 0.000 0.713 229 K HN 0.309 nan 8.250 nan 0.000 0.439 230 E N 0.382 120.558 120.200 -0.040 0.000 2.153 230 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 230 E C 1.718 178.300 176.600 -0.029 0.000 0.988 230 E CA 1.119 57.509 56.400 -0.017 0.000 0.811 230 E CB 0.016 29.711 29.700 -0.007 0.000 0.746 230 E HN 0.293 nan 8.360 nan 0.000 0.466 231 L N -0.701 120.490 121.223 -0.053 0.000 2.599 231 L HA 0.144 4.483 4.340 -0.002 0.000 0.230 231 L C 1.296 178.111 176.870 -0.091 0.000 1.141 231 L CA 0.331 55.151 54.840 -0.033 0.000 0.877 231 L CB 0.120 42.194 42.059 0.024 0.000 1.009 231 L HN 0.306 nan 8.230 nan 0.000 0.447 232 G N 0.064 108.726 108.800 -0.229 0.000 2.136 232 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.242 232 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.242 232 G C 0.428 175.001 174.900 -0.545 0.000 0.989 232 G CA -0.023 44.812 45.100 -0.442 0.000 0.682 232 G HN 0.316 nan 8.290 nan 0.000 0.522 233 M N 1.627 120.990 119.600 -0.395 0.000 3.742 233 M HA 0.234 4.713 4.480 -0.002 0.000 0.197 233 M C 1.446 177.638 176.300 -0.181 0.000 1.417 233 M CA -0.235 54.944 55.300 -0.202 0.000 1.653 233 M CB -0.300 32.218 32.600 -0.137 0.000 1.079 233 M HN 0.214 nan 8.290 nan 0.000 0.558 234 H N -1.052 118.036 119.070 0.030 0.000 2.491 234 H HA -0.058 4.497 4.556 -0.002 0.000 0.290 234 H C 2.254 177.599 175.328 0.027 0.000 1.050 234 H CA 1.185 57.248 56.048 0.024 0.000 1.309 234 H CB 0.090 29.872 29.762 0.033 0.000 1.392 234 H HN 0.488 nan 8.280 nan 0.000 0.554 235 S N 0.102 115.884 115.700 0.137 0.000 2.357 235 S HA -0.153 4.316 4.470 -0.002 0.000 0.221 235 S C 2.047 176.677 174.600 0.049 0.000 1.031 235 S CA 0.467 58.716 58.200 0.082 0.000 0.982 235 S CB -0.321 62.919 63.200 0.067 0.000 0.853 235 S HN 0.375 nan 8.310 nan 0.000 0.458 236 Y N 2.112 122.362 120.300 -0.083 0.000 2.181 236 Y HA 0.051 4.600 4.550 -0.002 0.000 0.288 236 Y C 1.941 177.772 175.900 -0.116 0.000 1.146 236 Y CA 1.162 59.199 58.100 -0.105 0.000 1.164 236 Y CB -0.828 37.576 38.460 -0.094 0.000 0.982 236 Y HN 0.247 nan 8.280 nan 0.000 0.515 237 L N -0.508 120.772 121.223 0.096 0.000 2.042 237 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 237 L C 2.711 179.570 176.870 -0.018 0.000 1.076 237 L CA 1.363 56.210 54.840 0.011 0.000 0.749 237 L CB -0.890 41.173 42.059 0.007 0.000 0.893 237 L HN 0.276 nan 8.230 nan 0.000 0.432 238 A N -0.657 122.129 122.820 -0.058 0.000 1.933 238 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 238 A C 2.282 179.559 177.584 -0.512 0.000 1.175 238 A CA 1.655 53.583 52.037 -0.181 0.000 0.628 238 A CB -0.730 18.190 19.000 -0.133 0.000 0.814 238 A HN 0.229 nan 8.150 nan 0.000 0.444 239 V N -0.374 119.200 119.914 -0.567 0.000 2.343 239 V HA -0.161 3.958 4.120 -0.002 0.000 0.247 239 V C 2.593 178.556 176.094 -0.219 0.000 1.051 239 V CA 1.983 63.904 62.300 -0.631 0.000 1.036 239 V CB -1.124 30.494 31.823 -0.343 0.000 0.654 239 V HN 0.615 nan 8.190 nan 0.000 0.451 240 G N -1.706 107.050 108.800 -0.074 0.000 2.880 240 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.209 240 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.209 240 G C 1.346 176.255 174.900 0.014 0.000 1.157 240 G CA 0.443 45.548 45.100 0.008 0.000 0.779 240 G HN 0.495 nan 8.290 nan 0.000 0.539 241 Q N 0.451 120.248 119.800 -0.004 0.000 2.096 241 Q HA -0.149 4.190 4.340 -0.002 0.000 0.208 241 Q C 2.488 178.517 176.000 0.048 0.000 0.993 241 Q CA 1.965 57.783 55.803 0.025 0.000 0.862 241 Q CB -0.583 28.174 28.738 0.032 0.000 0.915 241 Q HN 0.363 nan 8.270 nan 0.000 0.416 242 G N 0.149 108.994 108.800 0.075 0.000 2.509 242 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.218 242 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.218 242 G C 0.579 175.517 174.900 0.063 0.000 1.124 242 G CA 0.553 45.701 45.100 0.080 0.000 0.776 242 G HN 0.354 nan 8.290 nan 0.000 0.547 243 S N -0.413 115.322 115.700 0.058 0.000 2.585 243 S HA 0.234 4.703 4.470 -0.002 0.000 0.277 243 S C 1.489 176.111 174.600 0.037 0.000 1.241 243 S CA 0.019 58.251 58.200 0.052 0.000 1.041 243 S CB 1.395 64.632 63.200 0.061 0.000 0.987 243 S HN 0.505 nan 8.310 nan 0.000 0.512 244 Q N 2.711 122.528 119.800 0.029 0.000 2.435 244 Q HA 0.054 4.393 4.340 -0.002 0.000 0.207 244 Q C -0.106 175.906 176.000 0.020 0.000 0.956 244 Q CA 0.730 56.545 55.803 0.020 0.000 0.917 244 Q CB -0.457 28.289 28.738 0.013 0.000 0.997 244 Q HN 0.674 nan 8.270 nan 0.000 0.497 245 N N 2.397 121.113 118.700 0.027 0.000 2.458 245 N HA 0.029 4.768 4.740 -0.002 0.000 0.270 245 N C -0.974 174.553 175.510 0.028 0.000 1.102 245 N CA -0.255 52.812 53.050 0.029 0.000 0.967 245 N CB 0.799 39.309 38.487 0.039 0.000 1.078 245 N HN 0.284 nan 8.380 nan 0.000 0.471 246 E N 1.936 122.148 120.200 0.020 0.000 2.376 246 E HA 0.009 4.358 4.350 -0.002 0.000 0.266 246 E C -0.694 175.915 176.600 0.014 0.000 1.009 246 E CA -0.310 56.094 56.400 0.008 0.000 0.902 246 E CB 0.595 30.294 29.700 -0.002 0.000 0.972 246 E HN 0.361 nan 8.360 nan 0.000 0.439 247 S N 4.003 119.702 115.700 -0.002 0.000 2.549 247 S HA 0.278 4.747 4.470 -0.002 0.000 0.279 247 S C -0.296 174.270 174.600 -0.056 0.000 1.321 247 S CA -0.276 57.934 58.200 0.016 0.000 1.054 247 S CB 0.248 63.443 63.200 -0.008 0.000 0.899 247 S HN 0.413 nan 8.310 nan 0.000 0.497 248 L N 3.274 124.501 121.223 0.008 0.000 2.470 248 L HA 0.499 4.838 4.340 -0.002 0.000 0.268 248 L C -0.613 176.280 176.870 0.039 0.000 0.964 248 L CA -0.211 54.618 54.840 -0.019 0.000 0.839 248 L CB 1.840 43.907 42.059 0.012 0.000 1.276 248 L HN 0.547 nan 8.230 nan 0.000 0.403 249 M N 2.799 122.385 119.600 -0.024 0.000 2.101 249 M HA 0.451 4.930 4.480 -0.002 0.000 0.340 249 M C -0.969 175.343 176.300 0.020 0.000 1.057 249 M CA -0.106 55.217 55.300 0.038 0.000 0.984 249 M CB 1.333 33.905 32.600 -0.046 0.000 1.560 249 M HN 0.545 nan 8.290 nan 0.000 0.435 250 S N 3.955 119.692 115.700 0.062 0.000 2.429 250 S HA 0.485 4.954 4.470 -0.002 0.000 0.302 250 S C -0.567 174.087 174.600 0.090 0.000 1.115 250 S CA -0.743 57.498 58.200 0.069 0.000 1.095 250 S CB 1.226 64.473 63.200 0.077 0.000 0.987 250 S HN 0.579 nan 8.310 nan 0.000 0.474 251 V N 5.405 125.379 119.914 0.100 0.000 2.350 251 V HA 0.393 4.512 4.120 -0.002 0.000 0.276 251 V C -0.209 175.931 176.094 0.075 0.000 1.028 251 V CA -0.455 61.916 62.300 0.118 0.000 0.860 251 V CB 0.635 32.586 31.823 0.213 0.000 0.990 251 V HN 0.778 nan 8.190 nan 0.000 0.453 252 I N 4.788 125.387 120.570 0.048 0.000 2.330 252 I HA 0.409 4.578 4.170 -0.002 0.000 0.289 252 I C 0.138 176.250 176.117 -0.008 0.000 1.001 252 I CA -0.306 61.016 61.300 0.037 0.000 1.193 252 I CB 1.294 39.322 38.000 0.046 0.000 1.345 252 I HN 0.599 nan 8.210 nan 0.000 0.461 253 E N 5.900 126.093 120.200 -0.011 0.000 2.134 253 E HA 0.260 4.609 4.350 -0.002 0.000 0.278 253 E C -1.392 175.222 176.600 0.022 0.000 0.959 253 E CA -0.675 55.698 56.400 -0.046 0.000 0.783 253 E CB 1.987 31.639 29.700 -0.081 0.000 1.095 253 E HN 0.429 nan 8.360 nan 0.000 0.399 254 Y N 3.135 123.380 120.300 -0.092 0.000 2.334 254 Y HA 0.277 4.826 4.550 -0.002 0.000 0.336 254 Y C -0.819 175.040 175.900 -0.069 0.000 0.960 254 Y CA -0.948 57.103 58.100 -0.081 0.000 1.164 254 Y CB 0.976 39.371 38.460 -0.108 0.000 1.155 254 Y HN 0.283 nan 8.280 nan 0.000 0.478 255 K N 4.619 124.588 120.400 -0.719 0.000 2.334 255 K HA 0.445 4.764 4.320 -0.002 0.000 0.265 255 K C 0.280 176.390 176.600 -0.816 0.000 1.039 255 K CA -0.199 55.743 56.287 -0.574 0.000 0.920 255 K CB 0.446 32.770 32.500 -0.292 0.000 1.160 255 K HN 1.018 nan 8.250 nan 0.000 0.451 256 G N 3.055 111.454 108.800 -0.669 0.000 3.192 256 G HA2 0.003 3.962 3.960 -0.002 0.000 0.239 256 G HA3 0.003 3.962 3.960 -0.002 0.000 0.239 256 G C -0.231 174.594 174.900 -0.124 0.000 1.084 256 G CA -0.230 44.651 45.100 -0.364 0.000 0.784 256 G HN 0.689 nan 8.290 nan 0.000 0.540 257 N N -0.803 117.822 118.700 -0.124 0.000 2.430 257 N HA 0.486 5.225 4.740 -0.002 0.000 0.290 257 N C 0.800 176.271 175.510 -0.064 0.000 1.063 257 N CA -0.256 52.756 53.050 -0.062 0.000 0.883 257 N CB 1.650 40.117 38.487 -0.033 0.000 1.465 257 N HN -0.107 nan 8.380 nan 0.000 0.493 258 A N 1.902 124.694 122.820 -0.047 0.000 2.132 258 A HA 0.075 4.394 4.320 -0.002 0.000 0.213 258 A C 0.768 178.338 177.584 -0.024 0.000 1.154 258 A CA 0.232 52.246 52.037 -0.039 0.000 0.753 258 A CB -0.359 18.622 19.000 -0.032 0.000 0.826 258 A HN 0.706 nan 8.150 nan 0.000 0.469 259 S N 0.582 116.271 115.700 -0.019 0.000 2.546 259 S HA 0.040 4.509 4.470 -0.002 0.000 0.290 259 S C 0.338 174.933 174.600 -0.009 0.000 1.290 259 S CA 0.258 58.451 58.200 -0.011 0.000 1.069 259 S CB 0.506 63.702 63.200 -0.007 0.000 0.846 259 S HN 0.493 nan 8.310 nan 0.000 0.495 260 E N 1.275 121.472 120.200 -0.006 0.000 2.472 260 E HA -0.107 4.242 4.350 -0.002 0.000 0.200 260 E C 0.633 177.234 176.600 0.003 0.000 1.046 260 E CA 0.943 57.342 56.400 -0.002 0.000 0.871 260 E CB -0.097 29.603 29.700 -0.000 0.000 0.806 260 E HN 0.899 nan 8.360 nan 0.000 0.533 261 D N 0.213 120.615 120.400 0.003 0.000 2.358 261 D HA 0.059 4.698 4.640 -0.002 0.000 0.224 261 D C -0.022 176.282 176.300 0.008 0.000 1.123 261 D CA -0.235 53.770 54.000 0.007 0.000 0.833 261 D CB 0.023 40.827 40.800 0.007 0.000 0.946 261 D HN -0.037 nan 8.370 nan 0.000 0.505 262 A N 1.202 124.024 122.820 0.003 0.000 2.343 262 A HA 0.375 4.694 4.320 -0.002 0.000 0.305 262 A C 0.365 177.954 177.584 0.009 0.000 1.308 262 A CA -0.680 51.358 52.037 0.002 0.000 0.949 262 A CB 0.172 19.166 19.000 -0.010 0.000 1.148 262 A HN 0.102 nan 8.150 nan 0.000 0.545 263 R N 3.562 124.073 120.500 0.018 0.000 2.390 263 R HA 0.393 4.732 4.340 -0.002 0.000 0.291 263 R C -2.494 173.822 176.300 0.025 0.000 1.070 263 R CA -1.463 54.655 56.100 0.030 0.000 1.014 263 R CB 0.767 31.090 30.300 0.038 0.000 1.007 263 R HN 0.535 nan 8.270 nan 0.000 0.466 264 P HA 0.240 nan 4.420 nan 0.000 0.284 264 P C -0.473 176.843 177.300 0.026 0.000 1.258 264 P CA -0.361 62.745 63.100 0.010 0.000 0.824 264 P CB 1.036 32.717 31.700 -0.032 0.000 1.038 265 I N 1.601 122.194 120.570 0.038 0.000 2.353 265 I HA 0.226 4.395 4.170 -0.002 0.000 0.293 265 I C -0.038 176.103 176.117 0.039 0.000 0.992 265 I CA -0.834 60.511 61.300 0.076 0.000 1.268 265 I CB 1.516 39.600 38.000 0.140 0.000 1.387 265 I HN 0.002 nan 8.210 nan 0.000 0.478 266 V N 7.666 127.595 119.914 0.024 0.000 2.448 266 V HA 0.416 4.535 4.120 -0.002 0.000 0.295 266 V C -0.114 176.003 176.094 0.038 0.000 1.025 266 V CA -0.601 61.705 62.300 0.010 0.000 0.859 266 V CB 1.658 33.488 31.823 0.011 0.000 0.988 266 V HN 0.451 nan 8.190 nan 0.000 0.431 267 L N 5.423 126.673 121.223 0.045 0.000 2.287 267 L HA 0.655 4.994 4.340 -0.002 0.000 0.287 267 L C -0.716 176.202 176.870 0.080 0.000 1.022 267 L CA -0.742 54.131 54.840 0.054 0.000 0.814 267 L CB 1.865 43.950 42.059 0.042 0.000 1.217 267 L HN 0.343 nan 8.230 nan 0.000 0.420 268 V N 2.242 122.218 119.914 0.102 0.000 2.350 268 V HA 0.576 4.695 4.120 -0.002 0.000 0.285 268 V C 0.471 176.630 176.094 0.109 0.000 1.014 268 V CA -0.458 61.917 62.300 0.124 0.000 0.831 268 V CB 1.537 33.459 31.823 0.165 0.000 1.000 268 V HN 0.872 nan 8.190 nan 0.000 0.433 269 G N 3.205 112.062 108.800 0.095 0.000 2.416 269 G HA2 0.460 4.419 3.960 -0.002 0.000 0.324 269 G HA3 0.460 4.419 3.960 -0.002 0.000 0.324 269 G C -0.477 174.460 174.900 0.063 0.000 1.194 269 G CA -0.696 44.455 45.100 0.085 0.000 0.922 269 G HN 0.655 nan 8.290 nan 0.000 0.467 270 K N 1.637 122.069 120.400 0.054 0.000 2.412 270 K HA 0.256 4.575 4.320 -0.002 0.000 0.284 270 K C 0.704 177.316 176.600 0.020 0.000 1.046 270 K CA 0.070 56.366 56.287 0.015 0.000 0.999 270 K CB 0.300 32.820 32.500 0.033 0.000 0.941 270 K HN 0.445 nan 8.250 nan 0.000 0.474 271 G N 5.957 114.754 108.800 -0.005 0.000 4.912 271 G HA2 0.175 4.134 3.960 -0.002 0.000 0.307 271 G HA3 0.175 4.134 3.960 -0.002 0.000 0.307 271 G C -0.364 174.542 174.900 0.010 0.000 1.381 271 G CA -0.490 44.624 45.100 0.023 0.000 1.057 271 G HN 0.471 nan 8.290 nan 0.000 0.593 272 L N 2.917 124.131 121.223 -0.014 0.000 2.433 272 L HA 0.117 4.456 4.340 -0.002 0.000 0.284 272 L C 2.110 178.976 176.870 -0.007 0.000 1.120 272 L CA 0.540 55.367 54.840 -0.022 0.000 0.879 272 L CB 0.014 42.039 42.059 -0.058 0.000 1.232 272 L HN 0.463 nan 8.230 nan 0.000 0.454 273 T N 1.255 115.830 114.554 0.034 0.000 2.881 273 T HA -0.138 4.211 4.350 -0.002 0.000 0.270 273 T C 0.429 175.195 174.700 0.109 0.000 1.068 273 T CA 0.798 62.929 62.100 0.051 0.000 1.131 273 T CB -0.004 68.900 68.868 0.060 0.000 0.871 273 T HN 0.228 nan 8.240 nan 0.000 0.479 274 F N 0.537 120.450 119.950 -0.061 0.000 2.628 274 F HA 0.531 5.057 4.527 -0.001 0.000 0.309 274 F C -2.251 173.523 175.800 -0.044 0.000 1.108 274 F CA -1.857 56.098 58.000 -0.075 0.000 0.971 274 F CB 2.281 41.237 39.000 -0.073 0.000 1.279 274 F HN -0.094 nan 8.300 nan 0.000 0.441 275 D N 1.921 121.676 120.400 -1.074 0.000 2.358 275 D HA 0.217 4.856 4.640 -0.002 0.000 0.253 275 D C 0.102 175.930 176.300 -0.786 0.000 1.288 275 D CA 0.091 53.716 54.000 -0.624 0.000 0.950 275 D CB 1.360 41.951 40.800 -0.349 0.000 1.197 275 D HN 0.441 nan 8.370 nan 0.000 0.550 276 S N 1.823 117.266 115.700 -0.429 0.000 2.562 276 S HA 0.285 4.754 4.470 -0.002 0.000 0.221 276 S C 1.712 176.275 174.600 -0.060 0.000 0.975 276 S CA 0.636 58.773 58.200 -0.104 0.000 0.918 276 S CB 0.131 63.450 63.200 0.198 0.000 0.772 276 S HN 0.838 nan 8.310 nan 0.000 0.531 277 G N 0.467 109.219 108.800 -0.080 0.000 2.217 277 G HA2 0.126 4.085 3.960 -0.002 0.000 0.246 277 G HA3 0.126 4.085 3.960 -0.002 0.000 0.246 277 G C 1.182 176.087 174.900 0.008 0.000 0.990 277 G CA 0.269 45.350 45.100 -0.033 0.000 0.627 277 G HN 1.840 nan 8.290 nan 0.000 0.522 278 G N 0.061 108.883 108.800 0.038 0.000 2.525 278 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.248 278 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.248 278 G C 0.854 175.758 174.900 0.006 0.000 1.238 278 G CA 0.332 45.467 45.100 0.059 0.000 0.926 278 G HN 0.937 nan 8.290 nan 0.000 0.574 279 I N 1.358 121.904 120.570 -0.040 0.000 2.264 279 I HA -0.072 4.097 4.170 -0.002 0.000 0.248 279 I C 2.193 178.276 176.117 -0.057 0.000 1.111 279 I CA 2.060 63.327 61.300 -0.055 0.000 1.382 279 I CB -1.364 36.578 38.000 -0.098 0.000 1.060 279 I HN 0.358 nan 8.210 nan 0.000 0.418 280 S N 1.956 117.610 115.700 -0.077 0.000 4.183 280 S HA 0.223 4.692 4.470 -0.002 0.000 0.195 280 S C 0.551 175.133 174.600 -0.030 0.000 1.421 280 S CA -0.240 57.926 58.200 -0.057 0.000 0.920 280 S CB -0.682 62.475 63.200 -0.072 0.000 1.525 280 S HN 0.181 nan 8.310 nan 0.000 0.447 281 I N 2.417 122.978 120.570 -0.015 0.000 2.710 281 I HA -0.000 4.169 4.170 -0.002 0.000 0.286 281 I C 0.548 176.667 176.117 0.003 0.000 1.181 281 I CA 0.025 61.326 61.300 0.001 0.000 1.430 281 I CB 0.500 38.508 38.000 0.014 0.000 1.367 281 I HN 0.317 nan 8.210 nan 0.000 0.577 282 K N 7.106 127.510 120.400 0.006 0.000 2.138 282 K HA 0.319 4.638 4.320 -0.002 0.000 0.251 282 K C -2.246 174.368 176.600 0.023 0.000 1.015 282 K CA -1.116 55.176 56.287 0.009 0.000 0.917 282 K CB -0.013 32.485 32.500 -0.003 0.000 1.021 282 K HN 0.390 nan 8.250 nan 0.000 0.485 283 P HA 0.105 nan 4.420 nan 0.000 0.274 283 P C 0.029 177.354 177.300 0.042 0.000 1.246 283 P CA -0.252 62.866 63.100 0.030 0.000 0.795 283 P CB 0.846 32.564 31.700 0.029 0.000 1.006 284 S N -0.741 114.983 115.700 0.040 0.000 2.355 284 S HA -0.126 4.343 4.470 -0.002 0.000 0.222 284 S C 0.729 175.360 174.600 0.051 0.000 1.031 284 S CA 0.988 59.216 58.200 0.046 0.000 0.993 284 S CB -0.600 62.621 63.200 0.035 0.000 0.859 284 S HN 0.577 nan 8.310 nan 0.000 0.453 285 E N 0.969 121.196 120.200 0.046 0.000 2.606 285 E HA 0.255 4.604 4.350 -0.002 0.000 0.248 285 E C 0.967 177.607 176.600 0.067 0.000 1.005 285 E CA 0.721 57.152 56.400 0.051 0.000 0.946 285 E CB -0.453 29.274 29.700 0.045 0.000 0.928 285 E HN 0.373 nan 8.360 nan 0.000 0.494 286 G N 4.722 113.565 108.800 0.071 0.000 2.187 286 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.261 286 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.261 286 G C 0.861 175.819 174.900 0.096 0.000 1.000 286 G CA 0.578 45.733 45.100 0.092 0.000 0.718 286 G HN 0.616 nan 8.290 nan 0.000 0.519 287 M N 0.874 120.528 119.600 0.091 0.000 2.460 287 M HA -0.052 4.427 4.480 -0.002 0.000 0.263 287 M C 2.426 178.819 176.300 0.156 0.000 1.071 287 M CA 2.194 57.559 55.300 0.108 0.000 1.096 287 M CB -0.332 32.353 32.600 0.142 0.000 1.408 287 M HN 0.551 nan 8.290 nan 0.000 0.463 288 D N -0.241 120.223 120.400 0.108 0.000 2.218 288 D HA -0.240 4.399 4.640 -0.002 0.000 0.204 288 D C 0.905 177.187 176.300 -0.029 0.000 0.976 288 D CA 1.181 55.223 54.000 0.070 0.000 0.853 288 D CB -0.709 40.088 40.800 -0.004 0.000 0.939 288 D HN 0.521 nan 8.370 nan 0.000 0.481 289 E N -0.363 119.809 120.200 -0.046 0.000 2.472 289 E HA -0.049 4.300 4.350 -0.002 0.000 0.200 289 E C 1.578 177.938 176.600 -0.399 0.000 1.046 289 E CA 0.178 56.459 56.400 -0.199 0.000 0.871 289 E CB -0.060 29.690 29.700 0.084 0.000 0.806 289 E HN 0.289 nan 8.360 nan 0.000 0.533 290 M N 0.836 120.292 119.600 -0.241 0.000 2.659 290 M HA -0.064 4.415 4.480 -0.002 0.000 0.243 290 M C 1.748 177.833 176.300 -0.359 0.000 1.111 290 M CA 0.981 56.051 55.300 -0.384 0.000 1.070 290 M CB -0.531 31.701 32.600 -0.613 0.000 1.525 290 M HN 0.091 nan 8.290 nan 0.000 0.517 291 K N -0.778 119.441 120.400 -0.301 0.000 2.365 291 K HA -0.125 4.194 4.320 -0.002 0.000 0.199 291 K C 0.797 177.149 176.600 -0.414 0.000 1.045 291 K CA 1.084 57.219 56.287 -0.253 0.000 0.962 291 K CB -0.342 31.934 32.500 -0.373 0.000 0.759 291 K HN 0.193 nan 8.250 nan 0.000 0.469 292 Y N 1.626 121.654 120.300 -0.453 0.000 2.529 292 Y HA 0.044 4.593 4.550 -0.002 0.000 0.290 292 Y C 1.043 176.739 175.900 -0.340 0.000 1.177 292 Y CA -0.133 57.646 58.100 -0.535 0.000 1.305 292 Y CB -0.202 37.548 38.460 -1.183 0.000 1.047 292 Y HN 0.153 nan 8.280 nan 0.000 0.522 293 D N 0.286 120.588 120.400 -0.162 0.000 2.378 293 D HA -0.066 4.573 4.640 -0.002 0.000 0.227 293 D C 1.149 177.452 176.300 0.004 0.000 1.012 293 D CA 0.629 54.599 54.000 -0.049 0.000 0.905 293 D CB 0.019 40.751 40.800 -0.113 0.000 0.895 293 D HN 0.328 nan 8.370 nan 0.000 0.532 294 M N -2.724 116.884 119.600 0.013 0.000 2.405 294 M HA 0.302 4.781 4.480 -0.002 0.000 0.292 294 M C 1.263 177.610 176.300 0.078 0.000 1.111 294 M CA -0.340 54.984 55.300 0.040 0.000 0.979 294 M CB -0.674 31.945 32.600 0.032 0.000 1.426 294 M HN -0.179 nan 8.290 nan 0.000 0.509 295 C N 1.318 120.684 119.300 0.110 0.000 2.419 295 C HA 0.068 4.527 4.460 -0.002 0.000 0.281 295 C C 2.759 177.816 174.990 0.113 0.000 1.336 295 C CA 1.346 60.444 59.018 0.132 0.000 1.770 295 C CB -1.624 26.227 27.740 0.186 0.000 1.929 295 C HN 0.840 nan 8.230 nan 0.000 0.509 296 G N 0.546 109.409 108.800 0.104 0.000 2.421 296 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.216 296 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.216 296 G C 1.887 176.842 174.900 0.091 0.000 1.171 296 G CA 0.994 46.148 45.100 0.089 0.000 0.775 296 G HN 0.590 nan 8.290 nan 0.000 0.543 297 A N 1.118 123.993 122.820 0.091 0.000 1.933 297 A HA 0.287 4.606 4.320 -0.002 0.000 0.218 297 A C 2.814 180.477 177.584 0.132 0.000 1.175 297 A CA 2.198 54.297 52.037 0.103 0.000 0.628 297 A CB -0.770 18.283 19.000 0.089 0.000 0.814 297 A HN 0.784 nan 8.150 nan 0.000 0.444 298 A N 0.020 122.913 122.820 0.121 0.000 1.883 298 A HA 0.109 4.428 4.320 -0.002 0.000 0.217 298 A C 2.532 180.216 177.584 0.167 0.000 1.186 298 A CA 2.290 54.412 52.037 0.142 0.000 0.624 298 A CB -1.106 17.966 19.000 0.119 0.000 0.822 298 A HN 1.077 nan 8.150 nan 0.000 0.444 299 A N -0.656 122.235 122.820 0.120 0.000 1.877 299 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 299 A C 2.247 179.887 177.584 0.093 0.000 1.186 299 A CA 1.834 53.927 52.037 0.094 0.000 0.620 299 A CB -1.032 18.006 19.000 0.063 0.000 0.822 299 A HN 0.415 nan 8.150 nan 0.000 0.443 300 V N -1.330 118.644 119.914 0.100 0.000 2.287 300 V HA -0.309 3.810 4.120 -0.002 0.000 0.248 300 V C 2.367 178.514 176.094 0.088 0.000 1.053 300 V CA 2.238 64.587 62.300 0.082 0.000 1.027 300 V CB -1.036 30.840 31.823 0.088 0.000 0.646 300 V HN 0.730 nan 8.190 nan 0.000 0.447 301 Y N 1.749 122.068 120.300 0.032 0.000 2.165 301 Y HA -0.176 4.373 4.550 -0.002 0.000 0.286 301 Y C 2.306 178.216 175.900 0.017 0.000 1.155 301 Y CA 1.812 59.929 58.100 0.028 0.000 1.164 301 Y CB -0.805 37.681 38.460 0.044 0.000 0.978 301 Y HN 0.199 nan 8.280 nan 0.000 0.513 302 G N -0.405 108.457 108.800 0.104 0.000 2.446 302 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 302 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 302 G C 1.697 176.540 174.900 -0.095 0.000 1.168 302 G CA 1.541 46.653 45.100 0.020 0.000 0.771 302 G HN 0.370 nan 8.290 nan 0.000 0.551 303 V N 1.282 121.155 119.914 -0.068 0.000 2.343 303 V HA -0.196 3.923 4.120 -0.002 0.000 0.247 303 V C 2.981 178.963 176.094 -0.185 0.000 1.051 303 V CA 1.815 64.058 62.300 -0.095 0.000 1.036 303 V CB -0.388 31.409 31.823 -0.043 0.000 0.654 303 V HN 0.268 nan 8.190 nan 0.000 0.451 304 M N -0.619 118.851 119.600 -0.216 0.000 2.117 304 M HA -0.157 4.322 4.480 -0.002 0.000 0.262 304 M C 2.269 178.324 176.300 -0.407 0.000 1.065 304 M CA 1.627 56.752 55.300 -0.290 0.000 1.114 304 M CB -1.374 31.077 32.600 -0.249 0.000 1.361 304 M HN 0.269 nan 8.290 nan 0.000 0.408 305 R N -0.161 120.073 120.500 -0.443 0.000 2.081 305 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 305 R C 2.276 178.379 176.300 -0.329 0.000 1.131 305 R CA 1.362 57.224 56.100 -0.397 0.000 0.960 305 R CB -0.265 29.849 30.300 -0.310 0.000 0.856 305 R HN 0.294 nan 8.270 nan 0.000 0.436 306 M N 0.711 120.160 119.600 -0.251 0.000 2.117 306 M HA -0.140 4.339 4.480 -0.002 0.000 0.262 306 M C 2.128 178.249 176.300 -0.298 0.000 1.065 306 M CA 1.688 56.863 55.300 -0.209 0.000 1.114 306 M CB -0.598 31.916 32.600 -0.143 0.000 1.361 306 M HN 0.164 nan 8.290 nan 0.000 0.408 307 V N 1.019 120.697 119.914 -0.394 0.000 2.427 307 V HA -0.129 3.990 4.120 -0.002 0.000 0.248 307 V C 2.403 178.020 176.094 -0.796 0.000 1.051 307 V CA 1.967 63.936 62.300 -0.552 0.000 1.048 307 V CB -0.970 30.494 31.823 -0.599 0.000 0.666 307 V HN 0.546 nan 8.190 nan 0.000 0.456 308 A N -0.267 122.048 122.820 -0.842 0.000 1.902 308 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 308 A C 2.252 179.463 177.584 -0.622 0.000 1.181 308 A CA 1.986 53.481 52.037 -0.902 0.000 0.623 308 A CB -0.704 17.477 19.000 -1.366 0.000 0.818 308 A HN 0.756 nan 8.150 nan 0.000 0.443 309 E N -0.088 119.831 120.200 -0.469 0.000 2.051 309 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 309 E C 1.789 178.349 176.600 -0.067 0.000 0.991 309 E CA 1.161 57.495 56.400 -0.110 0.000 0.799 309 E CB -0.202 29.479 29.700 -0.032 0.000 0.748 309 E HN 0.612 nan 8.360 nan 0.000 0.449 310 L N 0.205 121.350 121.223 -0.132 0.000 2.395 310 L HA -0.021 4.318 4.340 -0.002 0.000 0.218 310 L C 0.562 177.401 176.870 -0.051 0.000 1.130 310 L CA 0.459 55.254 54.840 -0.075 0.000 0.826 310 L CB -0.239 41.751 42.059 -0.116 0.000 0.941 310 L HN 0.239 nan 8.230 nan 0.000 0.451 311 Q N 0.608 120.354 119.800 -0.091 0.000 2.463 311 Q HA -0.184 4.155 4.340 -0.002 0.000 0.299 311 Q C -0.323 175.739 176.000 0.102 0.000 1.353 311 Q CA 0.173 56.012 55.803 0.061 0.000 0.828 311 Q CB -1.979 26.823 28.738 0.106 0.000 1.157 311 Q HN 0.468 nan 8.270 nan 0.000 0.436 312 L N 1.620 122.849 121.223 0.009 0.000 2.506 312 L HA 0.061 4.399 4.340 -0.002 0.000 0.281 312 L C -0.917 176.054 176.870 0.168 0.000 1.228 312 L CA -1.019 53.849 54.840 0.047 0.000 0.850 312 L CB -0.115 41.920 42.059 -0.040 0.000 1.110 312 L HN 0.070 nan 8.230 nan 0.000 0.496 313 P HA 0.140 nan 4.420 nan 0.000 0.235 313 P C -0.638 176.695 177.300 0.054 0.000 1.725 313 P CA 0.313 63.455 63.100 0.070 0.000 0.894 313 P CB -0.411 31.313 31.700 0.040 0.000 1.704 314 I N -3.463 117.170 120.570 0.106 0.000 3.174 314 I HA 0.579 4.748 4.170 -0.002 0.000 0.313 314 I C -0.858 175.320 176.117 0.101 0.000 1.155 314 I CA -1.523 59.818 61.300 0.067 0.000 0.977 314 I CB 1.908 39.931 38.000 0.037 0.000 1.248 314 I HN -0.335 nan 8.210 nan 0.000 0.453 315 N N 1.826 120.553 118.700 0.045 0.000 2.400 315 N HA 0.679 5.418 4.740 -0.002 0.000 0.288 315 N C -1.137 174.413 175.510 0.065 0.000 1.024 315 N CA -0.359 52.706 53.050 0.026 0.000 0.894 315 N CB 2.355 40.821 38.487 -0.034 0.000 1.173 315 N HN 0.469 nan 8.380 nan 0.000 0.487 316 V N 2.623 122.606 119.914 0.114 0.000 2.841 316 V HA 0.543 4.662 4.120 -0.002 0.000 0.310 316 V C -0.250 175.849 176.094 0.008 0.000 1.090 316 V CA -0.719 61.620 62.300 0.065 0.000 0.930 316 V CB 2.326 34.192 31.823 0.073 0.000 1.014 316 V HN 0.477 nan 8.190 nan 0.000 0.425 317 I N 2.696 123.230 120.570 -0.059 0.000 2.436 317 I HA 0.687 4.856 4.170 -0.002 0.000 0.289 317 I C 0.435 176.520 176.117 -0.053 0.000 1.010 317 I CA -0.392 60.829 61.300 -0.131 0.000 1.098 317 I CB 2.142 39.924 38.000 -0.362 0.000 1.266 317 I HN 0.770 nan 8.210 nan 0.000 0.434 318 G N 5.722 114.509 108.800 -0.021 0.000 2.422 318 G HA2 0.598 4.557 3.960 -0.002 0.000 0.317 318 G HA3 0.598 4.557 3.960 -0.002 0.000 0.317 318 G C -0.985 173.951 174.900 0.059 0.000 1.210 318 G CA -0.334 44.781 45.100 0.024 0.000 0.930 318 G HN 0.316 nan 8.290 nan 0.000 0.468 319 V N 3.804 123.771 119.914 0.089 0.000 2.384 319 V HA 0.372 4.491 4.120 -0.002 0.000 0.287 319 V C 0.058 176.219 176.094 0.112 0.000 1.020 319 V CA -0.628 61.741 62.300 0.116 0.000 0.850 319 V CB 1.391 33.308 31.823 0.157 0.000 0.987 319 V HN 0.599 nan 8.190 nan 0.000 0.436 320 L N 4.652 125.943 121.223 0.113 0.000 2.264 320 L HA 0.609 4.948 4.340 -0.002 0.000 0.287 320 L C 0.657 177.594 176.870 0.113 0.000 1.039 320 L CA -0.436 54.470 54.840 0.110 0.000 0.829 320 L CB 1.209 43.337 42.059 0.114 0.000 1.211 320 L HN 0.711 nan 8.230 nan 0.000 0.427 321 A N 3.171 126.048 122.820 0.095 0.000 2.923 321 A HA 0.533 4.852 4.320 -0.002 0.000 0.306 321 A C 0.801 178.442 177.584 0.094 0.000 1.542 321 A CA -0.306 51.796 52.037 0.109 0.000 1.225 321 A CB -0.337 18.624 19.000 -0.065 0.000 1.147 321 A HN 0.748 nan 8.150 nan 0.000 0.542 322 G N -0.209 108.699 108.800 0.179 0.000 2.432 322 G HA2 0.451 4.410 3.960 -0.002 0.000 0.257 322 G HA3 0.451 4.410 3.960 -0.002 0.000 0.257 322 G C -0.379 174.637 174.900 0.193 0.000 1.238 322 G CA 0.093 45.278 45.100 0.141 0.000 0.838 322 G HN 1.069 nan 8.290 nan 0.000 0.547 323 C N 1.030 120.399 119.300 0.114 0.000 3.253 323 C HA 0.665 5.124 4.460 -0.002 0.000 0.342 323 C C -1.261 173.769 174.990 0.066 0.000 1.306 323 C CA -0.773 58.317 59.018 0.120 0.000 1.207 323 C CB 1.340 29.135 27.740 0.091 0.000 1.479 323 C HN 0.929 nan 8.230 nan 0.000 0.469 324 E N 2.259 122.499 120.200 0.067 0.000 2.275 324 E HA 0.403 4.752 4.350 -0.002 0.000 0.270 324 E C -1.464 175.176 176.600 0.067 0.000 0.882 324 E CA -0.345 56.100 56.400 0.075 0.000 0.758 324 E CB 1.328 31.087 29.700 0.098 0.000 1.195 324 E HN 0.575 nan 8.360 nan 0.000 0.419 325 N N 5.156 123.891 118.700 0.058 0.000 2.527 325 N HA 0.245 4.984 4.740 -0.002 0.000 0.236 325 N C -1.230 174.344 175.510 0.107 0.000 0.999 325 N CA -0.127 52.964 53.050 0.069 0.000 0.935 325 N CB 0.454 38.960 38.487 0.033 0.000 1.132 325 N HN 0.441 nan 8.380 nan 0.000 0.511 326 M N 3.215 122.890 119.600 0.125 0.000 2.602 326 M HA 0.529 5.008 4.480 -0.002 0.000 0.312 326 M C -2.449 173.917 176.300 0.109 0.000 1.181 326 M CA -2.080 53.297 55.300 0.127 0.000 0.910 326 M CB 1.885 34.553 32.600 0.113 0.000 1.723 326 M HN 0.302 nan 8.290 nan 0.000 0.459 327 P HA 0.699 nan 4.420 nan 0.000 0.284 327 P C -0.428 176.906 177.300 0.056 0.000 1.258 327 P CA 0.042 63.181 63.100 0.064 0.000 0.824 327 P CB 1.872 33.602 31.700 0.049 0.000 1.038 328 G N -0.245 108.582 108.800 0.045 0.000 2.324 328 G HA2 0.326 4.285 3.960 -0.002 0.000 0.293 328 G HA3 0.326 4.285 3.960 -0.002 0.000 0.293 328 G C 0.481 175.401 174.900 0.033 0.000 1.297 328 G CA -0.112 45.010 45.100 0.037 0.000 0.853 328 G HN 0.451 nan 8.290 nan 0.000 0.535 329 G N -0.915 107.901 108.800 0.028 0.000 2.559 329 G HA2 0.101 4.060 3.960 -0.002 0.000 0.216 329 G HA3 0.101 4.060 3.960 -0.002 0.000 0.216 329 G C 1.150 176.069 174.900 0.031 0.000 1.126 329 G CA 0.851 45.965 45.100 0.024 0.000 0.778 329 G HN 0.553 nan 8.290 nan 0.000 0.543 330 R N -0.213 120.311 120.500 0.041 0.000 2.543 330 R HA 0.435 4.774 4.340 -0.002 0.000 0.323 330 R C 0.630 176.977 176.300 0.078 0.000 1.002 330 R CA -0.110 56.020 56.100 0.050 0.000 1.106 330 R CB 0.872 31.197 30.300 0.043 0.000 1.280 330 R HN 0.213 nan 8.270 nan 0.000 0.549 331 A N 1.389 124.262 122.820 0.088 0.000 2.371 331 A HA 0.259 4.578 4.320 -0.002 0.000 0.257 331 A C -0.152 177.549 177.584 0.196 0.000 1.089 331 A CA -0.506 51.622 52.037 0.151 0.000 0.794 331 A CB 0.028 19.103 19.000 0.126 0.000 1.029 331 A HN 0.302 nan 8.150 nan 0.000 0.488 332 Y N 0.568 120.879 120.300 0.018 0.000 2.426 332 Y HA 0.578 5.127 4.550 -0.002 0.000 0.344 332 Y C 0.168 176.072 175.900 0.007 0.000 1.256 332 Y CA -0.984 57.126 58.100 0.016 0.000 1.451 332 Y CB 0.272 38.745 38.460 0.023 0.000 1.342 332 Y HN 0.670 nan 8.280 nan 0.000 0.600 333 R N 1.359 121.771 120.500 -0.146 0.000 2.854 333 R HA 0.540 4.879 4.340 -0.002 0.000 0.271 333 R C -2.912 173.237 176.300 -0.252 0.000 0.996 333 R CA -2.281 53.681 56.100 -0.230 0.000 0.961 333 R CB 0.890 31.130 30.300 -0.100 0.000 1.182 333 R HN 0.400 nan 8.270 nan 0.000 0.479 334 P HA 0.089 nan 4.420 nan 0.000 0.267 334 P C 0.392 177.627 177.300 -0.108 0.000 1.205 334 P CA 0.846 63.850 63.100 -0.159 0.000 0.765 334 P CB 0.913 32.538 31.700 -0.124 0.000 0.828 335 G N 2.369 111.120 108.800 -0.083 0.000 2.307 335 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.210 335 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.210 335 G C -0.033 174.828 174.900 -0.065 0.000 1.005 335 G CA -0.462 44.584 45.100 -0.090 0.000 0.634 335 G HN 0.478 nan 8.290 nan 0.000 0.496 336 D N 0.575 120.957 120.400 -0.030 0.000 2.443 336 D HA 0.430 5.069 4.640 -0.002 0.000 0.239 336 D C 0.339 176.673 176.300 0.057 0.000 1.136 336 D CA 0.355 54.368 54.000 0.022 0.000 0.879 336 D CB 1.702 42.549 40.800 0.079 0.000 1.195 336 D HN 0.216 nan 8.370 nan 0.000 0.443 337 V N 3.818 123.767 119.914 0.059 0.000 2.334 337 V HA 0.166 4.285 4.120 -0.002 0.000 0.281 337 V C -0.290 175.862 176.094 0.096 0.000 1.016 337 V CA -0.807 61.546 62.300 0.088 0.000 0.832 337 V CB 1.186 33.057 31.823 0.081 0.000 0.999 337 V HN 0.284 nan 8.190 nan 0.000 0.439 338 L N 4.354 125.656 121.223 0.131 0.000 2.312 338 L HA 0.513 4.852 4.340 -0.002 0.000 0.281 338 L C 0.699 177.652 176.870 0.139 0.000 1.070 338 L CA 0.328 55.249 54.840 0.135 0.000 0.805 338 L CB 1.561 43.720 42.059 0.166 0.000 1.174 338 L HN 0.557 nan 8.230 nan 0.000 0.434 339 T N 1.938 116.569 114.554 0.128 0.000 2.781 339 T HA 0.325 4.674 4.350 -0.002 0.000 0.305 339 T C 0.503 175.335 174.700 0.221 0.000 1.001 339 T CA -0.565 61.624 62.100 0.148 0.000 0.950 339 T CB 0.326 69.254 68.868 0.100 0.000 0.955 339 T HN 0.760 nan 8.240 nan 0.000 0.471 340 T N 1.575 116.247 114.554 0.198 0.000 2.802 340 T HA 0.195 4.544 4.350 -0.002 0.000 0.305 340 T C 1.700 176.495 174.700 0.159 0.000 1.053 340 T CA -0.709 61.498 62.100 0.179 0.000 1.058 340 T CB 0.560 69.563 68.868 0.225 0.000 0.988 340 T HN 0.535 nan 8.240 nan 0.000 0.539 341 M N 1.504 121.166 119.600 0.103 0.000 2.144 341 M HA -0.170 4.309 4.480 -0.002 0.000 0.260 341 M C 2.296 178.656 176.300 0.101 0.000 1.067 341 M CA 2.354 57.699 55.300 0.075 0.000 1.095 341 M CB -0.524 32.115 32.600 0.066 0.000 1.365 341 M HN 0.940 nan 8.290 nan 0.000 0.406 342 S N -1.199 114.593 115.700 0.153 0.000 2.474 342 S HA 0.073 4.542 4.470 -0.002 0.000 0.235 342 S C 1.572 176.214 174.600 0.070 0.000 0.997 342 S CA 0.996 59.266 58.200 0.117 0.000 0.949 342 S CB -0.268 63.025 63.200 0.156 0.000 0.766 342 S HN 0.796 nan 8.310 nan 0.000 0.517 343 G N 0.207 109.066 108.800 0.098 0.000 2.284 343 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 343 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 343 G C -0.068 174.873 174.900 0.069 0.000 1.009 343 G CA -0.070 45.073 45.100 0.072 0.000 0.625 343 G HN 0.592 nan 8.290 nan 0.000 0.501 344 Q N 1.816 121.655 119.800 0.065 0.000 2.364 344 Q HA 0.463 4.802 4.340 -0.002 0.000 0.267 344 Q C 0.633 176.703 176.000 0.117 0.000 0.999 344 Q CA 0.847 56.673 55.803 0.039 0.000 0.886 344 Q CB 0.696 29.392 28.738 -0.070 0.000 1.243 344 Q HN 0.549 nan 8.270 nan 0.000 0.415 345 T N -1.692 112.920 114.554 0.096 0.000 2.907 345 T HA 0.611 4.960 4.350 -0.002 0.000 0.284 345 T C -0.275 174.526 174.700 0.167 0.000 1.004 345 T CA -0.828 61.350 62.100 0.130 0.000 1.063 345 T CB 1.127 70.057 68.868 0.103 0.000 0.992 345 T HN 0.267 nan 8.240 nan 0.000 0.483 346 V N 2.312 122.350 119.914 0.207 0.000 2.588 346 V HA 0.444 4.563 4.120 -0.002 0.000 0.304 346 V C -0.062 176.162 176.094 0.217 0.000 1.042 346 V CA -0.938 61.521 62.300 0.265 0.000 0.877 346 V CB 1.658 33.715 31.823 0.391 0.000 0.996 346 V HN 1.061 nan 8.190 nan 0.000 0.425 347 E N 3.601 123.926 120.200 0.207 0.000 2.167 347 E HA 0.437 4.786 4.350 -0.002 0.000 0.284 347 E C -1.070 175.613 176.600 0.139 0.000 1.016 347 E CA -0.490 56.010 56.400 0.165 0.000 0.817 347 E CB 1.647 31.461 29.700 0.190 0.000 1.080 347 E HN 0.507 nan 8.360 nan 0.000 0.397 348 V N 7.210 127.186 119.914 0.103 0.000 2.427 348 V HA 0.034 4.153 4.120 -0.002 0.000 0.268 348 V C 1.123 177.218 176.094 0.002 0.000 1.046 348 V CA 0.118 62.453 62.300 0.059 0.000 0.970 348 V CB 0.867 32.720 31.823 0.049 0.000 1.001 348 V HN 0.829 nan 8.190 nan 0.000 0.476 349 L N 3.100 124.322 121.223 -0.001 0.000 2.425 349 L HA 0.327 4.666 4.340 -0.002 0.000 0.215 349 L C 0.864 177.705 176.870 -0.048 0.000 1.065 349 L CA 0.481 55.313 54.840 -0.012 0.000 0.842 349 L CB 0.247 42.317 42.059 0.018 0.000 1.033 349 L HN 0.653 nan 8.230 nan 0.000 0.474 350 N N -0.267 118.396 118.700 -0.062 0.000 2.480 350 N HA 0.060 4.799 4.740 -0.002 0.000 0.289 350 N C 0.647 176.094 175.510 -0.105 0.000 1.073 350 N CA 0.145 53.148 53.050 -0.078 0.000 0.885 350 N CB 1.846 40.305 38.487 -0.046 0.000 1.421 350 N HN -0.032 nan 8.380 nan 0.000 0.503 351 T N -0.627 113.815 114.554 -0.187 0.000 3.051 351 T HA -0.097 4.252 4.350 -0.002 0.000 0.269 351 T C 0.999 175.708 174.700 0.015 0.000 1.127 351 T CA 0.919 62.885 62.100 -0.224 0.000 1.107 351 T CB 0.070 68.661 68.868 -0.462 0.000 0.898 351 T HN 0.343 nan 8.240 nan 0.000 0.517 352 D N 1.725 122.114 120.400 -0.018 0.000 2.355 352 D HA 0.192 4.831 4.640 -0.002 0.000 0.218 352 D C 1.143 177.439 176.300 -0.008 0.000 1.004 352 D CA 0.260 54.257 54.000 -0.006 0.000 0.880 352 D CB -0.299 40.488 40.800 -0.021 0.000 0.911 352 D HN 0.566 nan 8.370 nan 0.000 0.528 353 A N 1.104 123.914 122.820 -0.016 0.000 3.260 353 A HA 0.154 4.473 4.320 -0.002 0.000 0.268 353 A C 1.352 178.906 177.584 -0.050 0.000 1.491 353 A CA -0.346 51.659 52.037 -0.053 0.000 1.181 353 A CB -0.218 18.727 19.000 -0.091 0.000 1.137 353 A HN 0.157 nan 8.150 nan 0.000 0.642 354 E N 0.268 120.466 120.200 -0.004 0.000 2.276 354 E HA -0.020 4.329 4.350 -0.002 0.000 0.193 354 E C 1.559 178.109 176.600 -0.083 0.000 0.983 354 E CA 1.175 57.575 56.400 0.001 0.000 0.861 354 E CB -0.991 28.741 29.700 0.052 0.000 0.817 354 E HN 0.367 nan 8.360 nan 0.000 0.485 355 G N 2.897 111.652 108.800 -0.075 0.000 2.469 355 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.219 355 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.219 355 G C 1.881 176.722 174.900 -0.099 0.000 1.150 355 G CA 1.551 46.602 45.100 -0.083 0.000 0.763 355 G HN 0.476 nan 8.290 nan 0.000 0.561 356 R N 0.131 120.561 120.500 -0.116 0.000 2.148 356 R HA 0.195 4.534 4.340 -0.002 0.000 0.223 356 R C 2.254 178.514 176.300 -0.067 0.000 1.088 356 R CA 0.844 56.882 56.100 -0.104 0.000 0.985 356 R CB -0.581 29.549 30.300 -0.282 0.000 0.880 356 R HN 0.380 nan 8.270 nan 0.000 0.451 357 L N 1.062 122.211 121.223 -0.125 0.000 2.217 357 L HA -0.044 4.295 4.340 -0.002 0.000 0.211 357 L C 2.304 179.097 176.870 -0.129 0.000 1.107 357 L CA 0.457 55.256 54.840 -0.069 0.000 0.783 357 L CB -0.100 41.925 42.059 -0.057 0.000 0.919 357 L HN 0.031 nan 8.230 nan 0.000 0.442 358 V N -0.101 119.677 119.914 -0.226 0.000 2.379 358 V HA -0.193 3.926 4.120 -0.002 0.000 0.243 358 V C 2.312 178.211 176.094 -0.325 0.000 1.035 358 V CA 1.198 63.226 62.300 -0.453 0.000 1.035 358 V CB -0.153 31.267 31.823 -0.671 0.000 0.673 358 V HN 0.290 nan 8.190 nan 0.000 0.457 359 L N 0.740 121.846 121.223 -0.195 0.000 2.046 359 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 359 L C 2.870 179.681 176.870 -0.099 0.000 1.077 359 L CA 1.867 56.656 54.840 -0.084 0.000 0.747 359 L CB -1.057 41.005 42.059 0.005 0.000 0.896 359 L HN 0.654 nan 8.230 nan 0.000 0.432 360 C N -1.144 118.019 119.300 -0.228 0.000 2.413 360 C HA -0.166 4.293 4.460 -0.002 0.000 0.277 360 C C 2.213 176.982 174.990 -0.367 0.000 1.265 360 C CA 0.654 59.299 59.018 -0.621 0.000 1.752 360 C CB -0.981 25.861 27.740 -1.497 0.000 1.998 360 C HN 0.479 nan 8.230 nan 0.000 0.489 361 D N 1.030 121.333 120.400 -0.163 0.000 2.149 361 D HA -0.030 4.609 4.640 -0.002 0.000 0.201 361 D C 2.437 178.809 176.300 0.120 0.000 0.972 361 D CA 1.264 55.270 54.000 0.010 0.000 0.835 361 D CB -0.225 40.626 40.800 0.086 0.000 0.966 361 D HN 0.471 nan 8.370 nan 0.000 0.476 362 V N 0.879 120.866 119.914 0.122 0.000 2.358 362 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 362 V C 2.582 178.826 176.094 0.250 0.000 1.047 362 V CA 1.007 63.424 62.300 0.194 0.000 1.035 362 V CB -0.465 31.443 31.823 0.143 0.000 0.658 362 V HN 0.185 nan 8.190 nan 0.000 0.452 363 L N -0.154 121.180 121.223 0.185 0.000 2.079 363 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 363 L C 2.586 179.630 176.870 0.290 0.000 1.081 363 L CA 1.890 56.885 54.840 0.260 0.000 0.752 363 L CB -0.940 41.231 42.059 0.188 0.000 0.896 363 L HN 0.344 nan 8.230 nan 0.000 0.433 364 T N -1.647 113.033 114.554 0.211 0.000 2.857 364 T HA -0.207 4.142 4.350 -0.002 0.000 0.266 364 T C 1.677 176.477 174.700 0.167 0.000 1.048 364 T CA 1.060 63.267 62.100 0.178 0.000 1.139 364 T CB -0.293 68.670 68.868 0.158 0.000 0.874 364 T HN 0.332 nan 8.240 nan 0.000 0.455 365 Y N 2.662 123.001 120.300 0.065 0.000 2.181 365 Y HA -0.154 4.395 4.550 -0.002 0.000 0.288 365 Y C 2.241 178.111 175.900 -0.050 0.000 1.146 365 Y CA 1.083 59.187 58.100 0.006 0.000 1.164 365 Y CB -0.443 38.039 38.460 0.036 0.000 0.982 365 Y HN 0.104 nan 8.280 nan 0.000 0.515 366 V N -1.737 118.290 119.914 0.189 0.000 3.241 366 V HA -0.141 3.978 4.120 -0.002 0.000 0.269 366 V C 1.655 177.749 176.094 -0.001 0.000 1.151 366 V CA 1.668 64.051 62.300 0.137 0.000 1.158 366 V CB -0.796 31.251 31.823 0.374 0.000 0.764 366 V HN 0.448 nan 8.190 nan 0.000 0.508 367 E N 1.736 121.953 120.200 0.027 0.000 2.160 367 E HA -0.249 4.100 4.350 -0.002 0.000 0.195 367 E C 2.371 178.901 176.600 -0.117 0.000 0.991 367 E CA 1.666 58.108 56.400 0.071 0.000 0.810 367 E CB -0.232 29.500 29.700 0.052 0.000 0.742 367 E HN 0.851 nan 8.360 nan 0.000 0.466 368 R N 0.309 120.570 120.500 -0.398 0.000 2.200 368 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 368 R C 1.246 177.304 176.300 -0.402 0.000 1.127 368 R CA 1.250 57.058 56.100 -0.486 0.000 0.989 368 R CB -0.405 29.435 30.300 -0.766 0.000 0.869 368 R HN 0.109 nan 8.270 nan 0.000 0.459 369 F N 1.667 121.575 119.950 -0.070 0.000 2.797 369 F HA 0.205 4.731 4.527 -0.002 0.000 0.302 369 F C 0.118 175.911 175.800 -0.012 0.000 1.130 369 F CA -0.386 57.592 58.000 -0.036 0.000 1.387 369 F CB -0.297 38.687 39.000 -0.026 0.000 1.107 369 F HN 0.031 nan 8.300 nan 0.000 0.577 370 E N 0.619 120.893 120.200 0.123 0.000 2.183 370 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 370 E C -2.267 174.403 176.600 0.116 0.000 1.364 370 E CA -0.138 56.325 56.400 0.106 0.000 0.700 370 E CB -1.459 28.284 29.700 0.071 0.000 1.106 370 E HN 0.234 nan 8.360 nan 0.000 0.347 371 P HA -0.056 nan 4.420 nan 0.000 0.269 371 P C 0.682 178.016 177.300 0.057 0.000 1.209 371 P CA 0.201 63.333 63.100 0.054 0.000 0.776 371 P CB 0.940 32.599 31.700 -0.067 0.000 0.876 372 E N 1.375 121.606 120.200 0.053 0.000 2.076 372 E HA 0.008 4.357 4.350 -0.002 0.000 0.190 372 E C 0.194 176.844 176.600 0.083 0.000 0.979 372 E CA 0.826 57.267 56.400 0.068 0.000 0.807 372 E CB 0.235 29.975 29.700 0.067 0.000 0.761 372 E HN 0.611 nan 8.360 nan 0.000 0.454 373 A N -0.117 122.744 122.820 0.068 0.000 2.604 373 A HA 0.541 4.860 4.320 -0.002 0.000 0.295 373 A C -1.417 176.162 177.584 -0.009 0.000 1.067 373 A CA -0.613 51.474 52.037 0.083 0.000 0.683 373 A CB 1.893 20.994 19.000 0.168 0.000 1.281 373 A HN -0.061 nan 8.150 nan 0.000 0.407 374 V N 2.082 121.980 119.914 -0.026 0.000 2.487 374 V HA 0.543 4.662 4.120 -0.002 0.000 0.298 374 V C -0.670 175.489 176.094 0.108 0.000 1.028 374 V CA -0.182 62.093 62.300 -0.041 0.000 0.860 374 V CB 1.421 33.041 31.823 -0.339 0.000 0.991 374 V HN 0.690 nan 8.190 nan 0.000 0.427 375 I N 4.303 124.899 120.570 0.044 0.000 2.418 375 I HA 0.417 4.586 4.170 -0.002 0.000 0.287 375 I C -0.700 175.447 176.117 0.051 0.000 1.008 375 I CA -0.541 60.732 61.300 -0.045 0.000 1.104 375 I CB 1.988 39.897 38.000 -0.152 0.000 1.264 375 I HN 0.795 nan 8.210 nan 0.000 0.438 376 D N 6.088 126.553 120.400 0.108 0.000 2.193 376 D HA 0.527 5.166 4.640 -0.002 0.000 0.249 376 D C -0.861 175.514 176.300 0.125 0.000 1.034 376 D CA -0.518 53.599 54.000 0.194 0.000 0.902 376 D CB 1.979 42.992 40.800 0.354 0.000 1.182 376 D HN 0.139 nan 8.370 nan 0.000 0.436 377 V N 0.680 120.659 119.914 0.108 0.000 2.407 377 V HA 0.796 4.915 4.120 -0.002 0.000 0.291 377 V C -0.272 175.881 176.094 0.098 0.000 1.018 377 V CA -0.692 61.647 62.300 0.064 0.000 0.842 377 V CB 0.583 32.430 31.823 0.040 0.000 0.996 377 V HN 0.961 nan 8.190 nan 0.000 0.426 378 A N 2.738 125.621 122.820 0.105 0.000 2.488 378 A HA 0.755 5.074 4.320 -0.002 0.000 0.298 378 A C -0.014 177.640 177.584 0.117 0.000 1.044 378 A CA -0.483 51.631 52.037 0.128 0.000 0.693 378 A CB 1.745 20.853 19.000 0.180 0.000 1.272 378 A HN 0.899 nan 8.150 nan 0.000 0.402 379 T N 1.386 116.020 114.554 0.133 0.000 3.455 379 T HA 0.348 4.697 4.350 -0.002 0.000 0.286 379 T C 0.658 175.440 174.700 0.138 0.000 1.157 379 T CA -0.098 62.106 62.100 0.174 0.000 1.090 379 T CB -0.134 68.919 68.868 0.309 0.000 1.112 379 T HN 0.513 nan 8.240 nan 0.000 0.779 380 L N 2.998 124.292 121.223 0.118 0.000 2.200 380 L HA 0.332 4.671 4.340 -0.002 0.000 0.200 380 L C 1.161 178.076 176.870 0.075 0.000 1.072 380 L CA 1.157 56.063 54.840 0.110 0.000 0.787 380 L CB 0.150 42.322 42.059 0.188 0.000 0.957 380 L HN 0.867 nan 8.230 nan 0.000 0.459 381 T N -4.685 109.905 114.554 0.061 0.000 2.912 381 T HA 0.507 4.856 4.350 -0.002 0.000 0.299 381 T C 0.812 175.514 174.700 0.004 0.000 1.052 381 T CA -0.304 61.816 62.100 0.034 0.000 0.996 381 T CB 1.400 70.290 68.868 0.036 0.000 1.070 381 T HN 0.106 nan 8.240 nan 0.000 0.465 382 G N 0.619 109.420 108.800 0.003 0.000 2.471 382 G HA2 0.142 4.101 3.960 -0.002 0.000 0.219 382 G HA3 0.142 4.101 3.960 -0.002 0.000 0.219 382 G C 1.558 176.431 174.900 -0.045 0.000 1.125 382 G CA 0.603 45.689 45.100 -0.022 0.000 0.775 382 G HN 1.144 nan 8.290 nan 0.000 0.548 383 A N -0.071 122.735 122.820 -0.024 0.000 1.972 383 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 383 A C 2.519 180.073 177.584 -0.051 0.000 1.169 383 A CA 1.669 53.690 52.037 -0.026 0.000 0.635 383 A CB -1.092 17.908 19.000 -0.000 0.000 0.810 383 A HN 0.456 nan 8.150 nan 0.000 0.446 384 C N -0.921 118.346 119.300 -0.056 0.000 2.440 384 C HA -0.035 4.424 4.460 -0.002 0.000 0.278 384 C C 2.693 177.594 174.990 -0.147 0.000 1.295 384 C CA 1.267 60.236 59.018 -0.083 0.000 1.738 384 C CB -1.305 26.390 27.740 -0.076 0.000 1.987 384 C HN 0.436 nan 8.230 nan 0.000 0.492 385 V N 0.805 120.609 119.914 -0.183 0.000 2.490 385 V HA -0.182 3.937 4.120 -0.002 0.000 0.250 385 V C 2.170 178.103 176.094 -0.269 0.000 1.061 385 V CA 2.151 64.270 62.300 -0.302 0.000 1.064 385 V CB -0.580 31.045 31.823 -0.329 0.000 0.670 385 V HN 0.559 nan 8.190 nan 0.000 0.461 386 I N 0.200 120.670 120.570 -0.168 0.000 2.353 386 I HA -0.139 4.030 4.170 -0.002 0.000 0.248 386 I C 2.575 178.619 176.117 -0.122 0.000 1.119 386 I CA 1.264 62.485 61.300 -0.131 0.000 1.417 386 I CB -0.390 37.563 38.000 -0.078 0.000 1.078 386 I HN 0.263 nan 8.210 nan 0.000 0.421 387 A N 0.290 123.045 122.820 -0.109 0.000 1.872 387 A HA -0.004 4.315 4.320 -0.002 0.000 0.214 387 A C 1.988 179.493 177.584 -0.130 0.000 1.187 387 A CA 1.330 53.311 52.037 -0.094 0.000 0.614 387 A CB -0.353 18.611 19.000 -0.061 0.000 0.826 387 A HN 0.413 nan 8.150 nan 0.000 0.442 388 L N -1.733 119.394 121.223 -0.159 0.000 3.016 388 L HA 0.378 4.717 4.340 -0.002 0.000 0.267 388 L C 1.204 177.930 176.870 -0.239 0.000 1.182 388 L CA 0.118 54.850 54.840 -0.179 0.000 0.997 388 L CB 0.173 42.152 42.059 -0.132 0.000 1.354 388 L HN 0.632 nan 8.230 nan 0.000 0.569 389 G N 0.383 108.986 108.800 -0.328 0.000 2.601 389 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.261 389 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.261 389 G C 0.272 174.758 174.900 -0.691 0.000 1.289 389 G CA 0.161 44.941 45.100 -0.534 0.000 0.920 389 G HN 0.330 nan 8.290 nan 0.000 0.571 390 H N 0.507 119.212 119.070 -0.608 0.000 2.539 390 H HA 0.114 4.670 4.556 -0.002 0.000 0.269 390 H C 1.946 177.006 175.328 -0.447 0.000 0.980 390 H CA 1.231 56.952 56.048 -0.544 0.000 1.152 390 H CB 0.195 29.646 29.762 -0.517 0.000 1.407 390 H HN 0.598 nan 8.280 nan 0.000 0.564 391 H N -0.389 118.652 119.070 -0.050 0.000 2.553 391 H HA 0.277 4.832 4.556 -0.002 0.000 0.276 391 H C 0.724 176.018 175.328 -0.057 0.000 0.979 391 H CA 0.304 56.323 56.048 -0.049 0.000 1.268 391 H CB 1.606 31.334 29.762 -0.056 0.000 1.450 391 H HN 0.160 nan 8.280 nan 0.000 0.527 392 I N 1.279 121.851 120.570 0.004 0.000 2.582 392 I HA 0.149 4.318 4.170 -0.002 0.000 0.292 392 I C -0.245 175.852 176.117 -0.034 0.000 1.066 392 I CA -0.588 60.715 61.300 0.005 0.000 1.053 392 I CB 2.616 40.630 38.000 0.023 0.000 1.241 392 I HN -0.163 nan 8.210 nan 0.000 0.421 393 T N 3.719 118.260 114.554 -0.022 0.000 2.869 393 T HA 0.321 4.670 4.350 -0.002 0.000 0.295 393 T C 0.436 175.109 174.700 -0.044 0.000 0.987 393 T CA -0.377 61.689 62.100 -0.057 0.000 1.109 393 T CB 1.178 70.005 68.868 -0.068 0.000 0.932 393 T HN 0.772 nan 8.240 nan 0.000 0.518 394 G N 1.801 110.550 108.800 -0.086 0.000 2.390 394 G HA2 0.510 4.469 3.960 -0.002 0.000 0.270 394 G HA3 0.510 4.469 3.960 -0.002 0.000 0.270 394 G C -0.973 173.826 174.900 -0.168 0.000 1.211 394 G CA -0.347 44.706 45.100 -0.079 0.000 0.842 394 G HN 0.596 nan 8.290 nan 0.000 0.519 395 L N 2.009 123.149 121.223 -0.138 0.000 2.381 395 L HA 0.884 5.223 4.340 -0.002 0.000 0.268 395 L C -0.438 176.322 176.870 -0.184 0.000 0.997 395 L CA -0.803 53.909 54.840 -0.214 0.000 0.818 395 L CB 2.037 43.979 42.059 -0.195 0.000 1.310 395 L HN 0.573 nan 8.230 nan 0.000 0.416 396 M N 3.800 123.265 119.600 -0.226 0.000 2.550 396 M HA 0.914 5.393 4.480 -0.002 0.000 0.292 396 M C -1.016 175.090 176.300 -0.325 0.000 1.221 396 M CA -0.343 54.862 55.300 -0.159 0.000 0.873 396 M CB 2.500 35.108 32.600 0.013 0.000 1.727 396 M HN 0.819 nan 8.290 nan 0.000 0.459 397 A N 1.081 123.784 122.820 -0.195 0.000 2.586 397 A HA 0.668 4.987 4.320 -0.002 0.000 0.290 397 A C -1.247 176.427 177.584 0.150 0.000 1.086 397 A CA -0.760 51.167 52.037 -0.183 0.000 0.665 397 A CB 1.019 19.912 19.000 -0.180 0.000 1.279 397 A HN 0.911 nan 8.150 nan 0.000 0.423 398 N N 0.128 119.035 118.700 0.345 0.000 2.234 398 N HA 0.252 4.991 4.740 -0.002 0.000 0.227 398 N C -0.476 175.197 175.510 0.272 0.000 1.151 398 N CA 0.172 53.416 53.050 0.323 0.000 0.865 398 N CB 0.221 38.934 38.487 0.375 0.000 1.066 398 N HN 0.667 nan 8.380 nan 0.000 0.515 399 H N -0.327 118.781 119.070 0.063 0.000 3.224 399 H HA 0.384 4.939 4.556 -0.002 0.000 0.331 399 H C 0.037 175.315 175.328 -0.084 0.000 1.002 399 H CA -0.647 55.411 56.048 0.016 0.000 1.473 399 H CB 0.691 30.491 29.762 0.063 0.000 1.830 399 H HN -0.166 nan 8.280 nan 0.000 0.485 400 N N 4.798 123.272 118.700 -0.378 0.000 2.069 400 N HA -0.106 4.633 4.740 -0.002 0.000 0.191 400 N C -1.176 173.896 175.510 -0.730 0.000 1.031 400 N CA 1.451 54.171 53.050 -0.551 0.000 0.852 400 N CB -0.929 37.309 38.487 -0.415 0.000 1.018 400 N HN 0.532 nan 8.380 nan 0.000 0.423 401 P HA -0.100 nan 4.420 nan 0.000 0.215 401 P C 1.811 179.011 177.300 -0.168 0.000 1.153 401 P CA 0.612 63.513 63.100 -0.332 0.000 0.853 401 P CB -0.009 31.526 31.700 -0.275 0.000 0.788 402 L N -0.052 121.097 121.223 -0.124 0.000 2.012 402 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 402 L C 2.257 179.073 176.870 -0.089 0.000 1.073 402 L CA 2.226 57.093 54.840 0.045 0.000 0.748 402 L CB -1.664 40.488 42.059 0.156 0.000 0.891 402 L HN -0.104 nan 8.230 nan 0.000 0.431 403 A N -1.367 121.333 122.820 -0.201 0.000 1.908 403 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 403 A C 2.183 179.681 177.584 -0.143 0.000 1.181 403 A CA 1.855 53.756 52.037 -0.227 0.000 0.627 403 A CB -0.992 17.834 19.000 -0.290 0.000 0.818 403 A HN 0.683 nan 8.150 nan 0.000 0.445 404 H N -0.268 118.739 119.070 -0.104 0.000 2.352 404 H HA -0.099 4.456 4.556 -0.002 0.000 0.299 404 H C 2.051 177.357 175.328 -0.037 0.000 1.097 404 H CA 1.664 57.659 56.048 -0.087 0.000 1.311 404 H CB -0.518 29.196 29.762 -0.079 0.000 1.377 404 H HN 0.683 nan 8.280 nan 0.000 0.504 405 E N 0.251 120.531 120.200 0.132 0.000 2.085 405 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 405 E C 2.397 179.097 176.600 0.167 0.000 0.994 405 E CA 0.758 57.269 56.400 0.184 0.000 0.801 405 E CB -0.066 29.825 29.700 0.319 0.000 0.743 405 E HN 0.314 nan 8.360 nan 0.000 0.453 406 L N 0.607 121.841 121.223 0.019 0.000 2.093 406 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 406 L C 2.324 179.171 176.870 -0.039 0.000 1.085 406 L CA 0.351 55.140 54.840 -0.085 0.000 0.755 406 L CB -0.233 41.665 42.059 -0.269 0.000 0.904 406 L HN 0.200 nan 8.230 nan 0.000 0.435 407 I N 0.340 120.884 120.570 -0.042 0.000 2.226 407 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 407 I C 2.822 178.928 176.117 -0.018 0.000 1.100 407 I CA 1.611 62.882 61.300 -0.049 0.000 1.374 407 I CB -1.445 36.506 38.000 -0.082 0.000 1.057 407 I HN 0.175 nan 8.210 nan 0.000 0.413 408 A N 0.805 123.631 122.820 0.011 0.000 1.902 408 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 408 A C 2.574 180.176 177.584 0.029 0.000 1.181 408 A CA 1.935 53.980 52.037 0.013 0.000 0.623 408 A CB -0.748 18.272 19.000 0.033 0.000 0.818 408 A HN 0.408 nan 8.150 nan 0.000 0.443 409 A N 0.374 123.242 122.820 0.080 0.000 1.902 409 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 409 A C 2.538 180.153 177.584 0.052 0.000 1.181 409 A CA 2.413 54.517 52.037 0.111 0.000 0.623 409 A CB -1.052 18.069 19.000 0.200 0.000 0.818 409 A HN 1.056 nan 8.150 nan 0.000 0.443 410 S N -0.046 115.665 115.700 0.020 0.000 2.382 410 S HA -0.219 4.250 4.470 -0.002 0.000 0.228 410 S C 1.664 176.249 174.600 -0.025 0.000 1.027 410 S CA 1.606 59.806 58.200 -0.000 0.000 0.991 410 S CB -0.451 62.744 63.200 -0.007 0.000 0.823 410 S HN 0.670 nan 8.310 nan 0.000 0.469 411 E N 1.120 121.295 120.200 -0.041 0.000 2.046 411 E HA -0.100 4.249 4.350 -0.002 0.000 0.190 411 E C 2.514 179.007 176.600 -0.178 0.000 0.982 411 E CA 1.231 57.582 56.400 -0.082 0.000 0.800 411 E CB -0.224 29.434 29.700 -0.070 0.000 0.756 411 E HN 0.653 nan 8.360 nan 0.000 0.449 412 Q N 0.229 119.909 119.800 -0.201 0.000 2.135 412 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 412 Q C 2.144 177.790 176.000 -0.590 0.000 0.981 412 Q CA 1.812 57.345 55.803 -0.450 0.000 0.856 412 Q CB -0.005 28.612 28.738 -0.201 0.000 0.902 412 Q HN 0.213 nan 8.270 nan 0.000 0.425 413 S N -1.401 114.190 115.700 -0.183 0.000 2.575 413 S HA 0.211 4.680 4.470 -0.002 0.000 0.215 413 S C 1.282 175.860 174.600 -0.036 0.000 0.966 413 S CA 0.173 58.360 58.200 -0.022 0.000 0.911 413 S CB 0.512 63.776 63.200 0.107 0.000 0.780 413 S HN 0.481 nan 8.310 nan 0.000 0.514 414 G N 1.524 110.269 108.800 -0.091 0.000 2.273 414 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.280 414 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.280 414 G C -0.258 174.634 174.900 -0.014 0.000 1.047 414 G CA 0.317 45.386 45.100 -0.052 0.000 0.869 414 G HN 0.630 nan 8.290 nan 0.000 0.502 415 D N -0.220 120.176 120.400 -0.007 0.000 2.552 415 D HA 0.218 4.857 4.640 -0.002 0.000 0.285 415 D C 1.007 177.309 176.300 0.003 0.000 1.206 415 D CA -0.564 53.438 54.000 0.004 0.000 0.826 415 D CB 0.127 40.935 40.800 0.012 0.000 1.179 415 D HN 0.429 nan 8.370 nan 0.000 0.508 416 R N 0.494 121.000 120.500 0.011 0.000 2.694 416 R HA 0.614 4.953 4.340 -0.002 0.000 0.268 416 R C 0.029 176.350 176.300 0.035 0.000 1.061 416 R CA -0.144 55.974 56.100 0.030 0.000 1.133 416 R CB 1.015 31.348 30.300 0.055 0.000 1.020 416 R HN 0.305 nan 8.270 nan 0.000 0.475 417 A N 1.979 124.832 122.820 0.055 0.000 2.566 417 A HA 0.606 4.925 4.320 -0.002 0.000 0.292 417 A C -1.922 175.760 177.584 0.162 0.000 1.112 417 A CA -0.672 51.397 52.037 0.053 0.000 0.707 417 A CB 2.058 21.040 19.000 -0.030 0.000 1.302 417 A HN 0.755 nan 8.150 nan 0.000 0.409 418 W N 2.123 123.374 121.300 -0.082 0.000 3.042 418 W HA 0.472 5.130 4.660 -0.002 0.000 0.337 418 W C -0.711 175.761 176.519 -0.078 0.000 1.086 418 W CA -0.451 56.853 57.345 -0.067 0.000 1.236 418 W CB 1.544 30.970 29.460 -0.058 0.000 1.381 418 W HN 0.922 nan 8.180 nan 0.000 0.472 419 R N 4.812 125.062 120.500 -0.417 0.000 2.389 419 R HA 0.419 4.758 4.340 -0.002 0.000 0.295 419 R C -0.651 175.586 176.300 -0.106 0.000 1.075 419 R CA 0.131 56.081 56.100 -0.251 0.000 1.005 419 R CB 0.536 30.661 30.300 -0.290 0.000 0.987 419 R HN 0.544 nan 8.270 nan 0.000 0.452 420 L N 6.449 127.653 121.223 -0.032 0.000 2.334 420 L HA 0.584 4.923 4.340 -0.002 0.000 0.272 420 L C -1.875 174.967 176.870 -0.047 0.000 1.020 420 L CA -2.332 52.511 54.840 0.005 0.000 0.812 420 L CB 1.953 44.012 42.059 -0.000 0.000 1.264 420 L HN 0.631 nan 8.230 nan 0.000 0.439 421 P HA 0.363 nan 4.420 nan 0.000 0.278 421 P C -0.911 176.320 177.300 -0.115 0.000 1.258 421 P CA -0.443 62.628 63.100 -0.048 0.000 0.811 421 P CB 1.683 33.391 31.700 0.013 0.000 1.063 422 L N -0.417 120.792 121.223 -0.025 0.000 2.558 422 L HA 0.878 5.217 4.340 -0.002 0.000 0.260 422 L C 0.741 177.692 176.870 0.135 0.000 1.130 422 L CA -0.719 54.124 54.840 0.004 0.000 1.049 422 L CB 1.046 43.161 42.059 0.093 0.000 1.758 422 L HN 0.718 nan 8.230 nan 0.000 0.555 423 G N -0.620 108.305 108.800 0.208 0.000 2.312 423 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.347 423 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.347 423 G C -0.742 174.295 174.900 0.228 0.000 1.564 423 G CA -0.592 44.657 45.100 0.247 0.000 0.981 423 G HN 0.486 nan 8.290 nan 0.000 0.678 424 D N 0.193 120.666 120.400 0.122 0.000 2.158 424 D HA -0.087 4.552 4.640 -0.002 0.000 0.197 424 D C 2.176 178.502 176.300 0.042 0.000 0.995 424 D CA 1.792 55.833 54.000 0.068 0.000 0.846 424 D CB 0.165 40.984 40.800 0.031 0.000 0.941 424 D HN 0.708 nan 8.370 nan 0.000 0.456 425 E N -0.888 119.305 120.200 -0.013 0.000 2.150 425 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 425 E C 1.757 178.263 176.600 -0.156 0.000 0.985 425 E CA 0.668 56.984 56.400 -0.139 0.000 0.814 425 E CB -0.096 29.437 29.700 -0.277 0.000 0.752 425 E HN 0.447 nan 8.360 nan 0.000 0.466 426 Y N 0.664 120.989 120.300 0.041 0.000 2.314 426 Y HA -0.080 4.469 4.550 -0.002 0.000 0.294 426 Y C 2.445 178.379 175.900 0.058 0.000 1.119 426 Y CA 0.578 58.709 58.100 0.053 0.000 1.179 426 Y CB 0.029 38.528 38.460 0.065 0.000 1.025 426 Y HN -0.057 nan 8.280 nan 0.000 0.541 427 Q N 0.730 120.652 119.800 0.202 0.000 2.096 427 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 427 Q C 1.871 177.924 176.000 0.088 0.000 0.982 427 Q CA 1.610 57.489 55.803 0.127 0.000 0.850 427 Q CB -0.391 28.394 28.738 0.078 0.000 0.901 427 Q HN 0.618 nan 8.270 nan 0.000 0.422 428 E N 0.543 120.778 120.200 0.057 0.000 2.267 428 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 428 E C 1.833 178.459 176.600 0.042 0.000 0.998 428 E CA 0.636 57.054 56.400 0.031 0.000 0.830 428 E CB 0.001 29.703 29.700 0.002 0.000 0.751 428 E HN 0.432 nan 8.360 nan 0.000 0.491 429 Q N -0.155 119.684 119.800 0.065 0.000 2.436 429 Q HA -0.028 4.311 4.340 -0.002 0.000 0.209 429 Q C 1.483 177.538 176.000 0.091 0.000 0.965 429 Q CA 0.502 56.348 55.803 0.072 0.000 0.910 429 Q CB 0.188 28.982 28.738 0.094 0.000 0.980 429 Q HN 0.337 nan 8.270 nan 0.000 0.491 430 L N 0.419 121.707 121.223 0.108 0.000 2.592 430 L HA 0.127 4.466 4.340 -0.002 0.000 0.227 430 L C 0.244 177.176 176.870 0.104 0.000 1.127 430 L CA -0.141 54.780 54.840 0.135 0.000 0.884 430 L CB 0.125 42.296 42.059 0.186 0.000 1.065 430 L HN 0.133 nan 8.230 nan 0.000 0.457 431 E N 0.664 120.903 120.200 0.066 0.000 2.413 431 E HA 0.084 4.433 4.350 -0.002 0.000 0.263 431 E C 0.027 176.652 176.600 0.041 0.000 1.015 431 E CA 0.173 56.596 56.400 0.038 0.000 0.916 431 E CB 0.862 30.569 29.700 0.011 0.000 0.947 431 E HN 0.016 nan 8.360 nan 0.000 0.440 432 S N 1.930 117.644 115.700 0.024 0.000 2.541 432 S HA 0.249 4.718 4.470 -0.002 0.000 0.280 432 S C 0.138 174.672 174.600 -0.112 0.000 1.112 432 S CA -0.845 57.368 58.200 0.022 0.000 0.925 432 S CB 1.016 64.286 63.200 0.116 0.000 1.067 432 S HN 0.450 nan 8.310 nan 0.000 0.479 433 N N 2.097 120.603 118.700 -0.323 0.000 2.494 433 N HA 0.139 4.878 4.740 -0.002 0.000 0.182 433 N C 0.279 175.294 175.510 -0.826 0.000 1.076 433 N CA 0.888 53.536 53.050 -0.670 0.000 0.908 433 N CB -0.229 37.639 38.487 -1.031 0.000 0.967 433 N HN 0.656 nan 8.380 nan 0.000 0.449 434 F N -0.877 119.088 119.950 0.026 0.000 2.746 434 F HA 0.527 5.053 4.527 -0.002 0.000 0.313 434 F C 0.833 176.653 175.800 0.032 0.000 1.095 434 F CA -0.466 57.550 58.000 0.026 0.000 1.224 434 F CB 0.321 39.337 39.000 0.027 0.000 1.060 434 F HN -0.147 nan 8.300 nan 0.000 0.584 435 A N -0.320 122.607 122.820 0.179 0.000 2.569 435 A HA 0.464 4.783 4.320 -0.002 0.000 0.290 435 A C 0.146 177.781 177.584 0.085 0.000 1.136 435 A CA -0.512 51.606 52.037 0.136 0.000 0.710 435 A CB 0.454 19.553 19.000 0.166 0.000 1.303 435 A HN -0.049 nan 8.150 nan 0.000 0.413 436 D N 0.127 120.566 120.400 0.066 0.000 2.228 436 D HA -0.058 4.581 4.640 -0.002 0.000 0.203 436 D C 0.771 177.091 176.300 0.034 0.000 0.988 436 D CA 2.408 56.423 54.000 0.026 0.000 0.864 436 D CB -0.192 40.605 40.800 -0.004 0.000 0.928 436 D HN 0.661 nan 8.370 nan 0.000 0.469 437 M N -2.743 116.913 119.600 0.093 0.000 2.790 437 M HA 0.572 5.051 4.480 -0.002 0.000 0.272 437 M C -2.052 174.374 176.300 0.210 0.000 1.168 437 M CA -0.989 54.390 55.300 0.131 0.000 0.829 437 M CB 2.092 34.764 32.600 0.120 0.000 1.675 437 M HN -0.239 nan 8.290 nan 0.000 0.505 438 A N 1.380 124.330 122.820 0.217 0.000 2.294 438 A HA 0.608 4.927 4.320 -0.002 0.000 0.330 438 A C 0.409 178.147 177.584 0.257 0.000 1.133 438 A CA -0.350 51.812 52.037 0.208 0.000 0.836 438 A CB 0.532 19.621 19.000 0.149 0.000 1.190 438 A HN 0.998 nan 8.150 nan 0.000 0.492 439 N N 0.293 119.073 118.700 0.133 0.000 2.412 439 N HA 0.030 4.769 4.740 -0.002 0.000 0.184 439 N C 0.096 175.510 175.510 -0.161 0.000 1.101 439 N CA 0.832 53.812 53.050 -0.117 0.000 0.881 439 N CB -0.350 38.014 38.487 -0.205 0.000 0.969 439 N HN 0.732 nan 8.380 nan 0.000 0.459 440 I N -5.911 114.651 120.570 -0.013 0.000 2.828 440 I HA 0.686 4.855 4.170 -0.002 0.000 0.302 440 I C 0.444 176.596 176.117 0.058 0.000 1.101 440 I CA -1.377 59.922 61.300 -0.001 0.000 1.031 440 I CB 2.232 40.226 38.000 -0.010 0.000 1.231 440 I HN -0.224 nan 8.210 nan 0.000 0.427 441 G N 1.862 110.704 108.800 0.069 0.000 3.453 441 G HA2 0.610 4.569 3.960 -0.002 0.000 0.263 441 G HA3 0.610 4.569 3.960 -0.002 0.000 0.263 441 G C 0.486 175.430 174.900 0.073 0.000 1.060 441 G CA -0.130 45.023 45.100 0.089 0.000 0.793 441 G HN 1.481 nan 8.290 nan 0.000 0.532 442 G N -0.078 108.755 108.800 0.054 0.000 2.661 442 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.685 442 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.685 442 G C 0.557 175.485 174.900 0.046 0.000 1.298 442 G CA -0.230 44.897 45.100 0.045 0.000 0.855 442 G HN 0.285 nan 8.290 nan 0.000 0.560 443 R N 0.311 120.834 120.500 0.037 0.000 2.096 443 R HA -0.000 4.339 4.340 -0.002 0.000 0.235 443 R C -1.317 175.012 176.300 0.048 0.000 1.127 443 R CA 1.451 57.571 56.100 0.035 0.000 0.968 443 R CB -0.962 29.353 30.300 0.024 0.000 0.861 443 R HN 0.427 nan 8.270 nan 0.000 0.440 444 P HA 0.096 nan 4.420 nan 0.000 0.271 444 P C -0.056 177.322 177.300 0.130 0.000 1.226 444 P CA 0.670 63.817 63.100 0.079 0.000 0.765 444 P CB 0.941 32.681 31.700 0.065 0.000 0.835 445 G N 3.057 111.943 108.800 0.142 0.000 2.221 445 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.265 445 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.265 445 G C 1.205 176.166 174.900 0.101 0.000 1.041 445 G CA 0.187 45.389 45.100 0.169 0.000 0.807 445 G HN 0.745 nan 8.290 nan 0.000 0.502 446 G N 0.257 109.100 108.800 0.071 0.000 2.505 446 G HA2 0.048 4.007 3.960 -0.002 0.000 0.220 446 G HA3 0.048 4.007 3.960 -0.002 0.000 0.220 446 G C 1.935 176.865 174.900 0.049 0.000 1.145 446 G CA 2.543 47.675 45.100 0.054 0.000 0.761 446 G HN 1.676 nan 8.290 nan 0.000 0.571 447 A N 0.245 123.086 122.820 0.034 0.000 1.930 447 A HA 0.229 4.548 4.320 -0.002 0.000 0.215 447 A C 2.406 180.022 177.584 0.054 0.000 1.176 447 A CA 0.982 53.047 52.037 0.048 0.000 0.632 447 A CB -0.200 18.812 19.000 0.020 0.000 0.819 447 A HN 0.377 nan 8.150 nan 0.000 0.445 448 I N 0.430 120.988 120.570 -0.021 0.000 2.202 448 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 448 I C 2.877 178.986 176.117 -0.013 0.000 1.091 448 I CA 1.878 63.110 61.300 -0.114 0.000 1.368 448 I CB -0.684 37.036 38.000 -0.467 0.000 1.058 448 I HN 0.524 nan 8.210 nan 0.000 0.410 449 T N -0.535 114.057 114.554 0.064 0.000 2.833 449 T HA -0.106 4.243 4.350 -0.002 0.000 0.269 449 T C 1.962 176.761 174.700 0.165 0.000 1.054 449 T CA 1.004 63.194 62.100 0.150 0.000 1.135 449 T CB -0.463 68.509 68.868 0.173 0.000 0.869 449 T HN 0.345 nan 8.240 nan 0.000 0.466 450 A N 1.811 124.706 122.820 0.125 0.000 1.902 450 A HA 0.256 4.575 4.320 -0.002 0.000 0.217 450 A C 2.729 180.413 177.584 0.167 0.000 1.181 450 A CA 1.594 53.701 52.037 0.116 0.000 0.623 450 A CB -1.560 17.488 19.000 0.080 0.000 0.818 450 A HN 0.614 nan 8.150 nan 0.000 0.443 451 G N -1.081 107.824 108.800 0.175 0.000 2.408 451 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.217 451 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.217 451 G C 1.557 176.631 174.900 0.291 0.000 1.150 451 G CA 1.228 46.474 45.100 0.242 0.000 0.776 451 G HN 0.512 nan 8.290 nan 0.000 0.542 452 C N -0.161 119.271 119.300 0.220 0.000 2.429 452 C HA -0.009 4.450 4.460 -0.002 0.000 0.277 452 C C 2.405 177.499 174.990 0.173 0.000 1.262 452 C CA 0.722 59.851 59.018 0.185 0.000 1.733 452 C CB -1.172 26.674 27.740 0.177 0.000 2.010 452 C HN 0.485 nan 8.230 nan 0.000 0.483 453 F N 1.457 121.465 119.950 0.096 0.000 2.069 453 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 453 F C 2.129 178.042 175.800 0.189 0.000 1.113 453 F CA 1.679 59.758 58.000 0.132 0.000 1.214 453 F CB -0.496 38.581 39.000 0.129 0.000 0.978 453 F HN 0.112 nan 8.300 nan 0.000 0.474 454 L N 0.120 121.563 121.223 0.366 0.000 2.042 454 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 454 L C 2.768 179.511 176.870 -0.212 0.000 1.076 454 L CA 1.600 56.554 54.840 0.189 0.000 0.749 454 L CB -1.170 41.023 42.059 0.224 0.000 0.893 454 L HN 0.372 nan 8.230 nan 0.000 0.432 455 S N -0.039 115.474 115.700 -0.312 0.000 2.440 455 S HA -0.182 4.287 4.470 -0.002 0.000 0.238 455 S C 1.913 176.241 174.600 -0.453 0.000 1.010 455 S CA 0.756 58.616 58.200 -0.566 0.000 0.972 455 S CB -0.421 62.705 63.200 -0.123 0.000 0.774 455 S HN 0.417 nan 8.310 nan 0.000 0.501 456 R N -0.479 119.759 120.500 -0.436 0.000 2.316 456 R HA 0.136 4.475 4.340 -0.002 0.000 0.202 456 R C 0.464 176.207 176.300 -0.929 0.000 1.029 456 R CA 0.793 56.502 56.100 -0.651 0.000 1.018 456 R CB -0.296 29.529 30.300 -0.792 0.000 0.888 456 R HN 0.563 nan 8.270 nan 0.000 0.471 457 F N -0.762 118.929 119.950 -0.432 0.000 2.682 457 F HA 0.085 4.611 4.527 -0.002 0.000 0.308 457 F C 1.502 177.032 175.800 -0.449 0.000 1.093 457 F CA 0.179 57.958 58.000 -0.367 0.000 1.244 457 F CB 0.781 39.609 39.000 -0.287 0.000 1.052 457 F HN -0.114 nan 8.300 nan 0.000 0.573 458 T N -3.662 110.574 114.554 -0.531 0.000 3.228 458 T HA 0.229 4.578 4.350 -0.002 0.000 0.278 458 T C 1.421 175.688 174.700 -0.721 0.000 1.014 458 T CA -0.305 61.334 62.100 -0.769 0.000 0.904 458 T CB -0.144 68.115 68.868 -1.014 0.000 1.110 458 T HN 0.098 nan 8.240 nan 0.000 0.541 459 R N 1.236 121.426 120.500 -0.517 0.000 2.237 459 R HA 0.122 4.461 4.340 -0.002 0.000 0.219 459 R C 1.783 177.876 176.300 -0.345 0.000 1.080 459 R CA 0.808 56.695 56.100 -0.355 0.000 0.995 459 R CB -0.112 30.026 30.300 -0.270 0.000 0.875 459 R HN 0.378 nan 8.270 nan 0.000 0.462 460 K N -0.120 119.980 120.400 -0.501 0.000 2.487 460 K HA 0.004 4.323 4.320 -0.002 0.000 0.192 460 K C -0.718 175.763 176.600 -0.198 0.000 1.027 460 K CA 0.372 56.461 56.287 -0.329 0.000 1.054 460 K CB 0.369 32.722 32.500 -0.246 0.000 0.824 460 K HN 0.127 nan 8.250 nan 0.000 0.510 461 Y N -3.303 116.995 120.300 -0.003 0.000 2.689 461 Y HA 0.342 4.891 4.550 -0.002 0.000 0.333 461 Y C -1.066 174.864 175.900 0.051 0.000 1.208 461 Y CA -2.193 55.920 58.100 0.022 0.000 1.055 461 Y CB 0.022 38.518 38.460 0.061 0.000 1.304 461 Y HN -0.256 nan 8.280 nan 0.000 0.455 462 N N 1.146 120.017 118.700 0.285 0.000 2.497 462 N HA 0.189 4.928 4.740 -0.002 0.000 0.268 462 N C -1.339 174.448 175.510 0.462 0.000 1.171 462 N CA 0.282 53.455 53.050 0.204 0.000 0.948 462 N CB 0.895 39.340 38.487 -0.071 0.000 1.069 462 N HN 0.897 nan 8.380 nan 0.000 0.460 463 W N 1.701 123.138 121.300 0.229 0.000 3.107 463 W HA 0.668 5.327 4.660 -0.002 0.000 0.331 463 W C -1.728 174.874 176.519 0.137 0.000 1.204 463 W CA -0.638 56.842 57.345 0.225 0.000 1.184 463 W CB 1.120 30.796 29.460 0.360 0.000 1.421 463 W HN 0.530 nan 8.180 nan 0.000 0.544 464 A N 2.963 125.354 122.820 -0.715 0.000 2.539 464 A HA 0.629 4.948 4.320 -0.002 0.000 0.296 464 A C -2.294 174.621 177.584 -1.115 0.000 1.073 464 A CA -0.626 50.854 52.037 -0.928 0.000 0.700 464 A CB 1.606 20.329 19.000 -0.462 0.000 1.296 464 A HN 0.963 nan 8.150 nan 0.000 0.405 465 H N 0.795 119.282 119.070 -0.972 0.000 2.609 465 H HA 0.699 5.254 4.556 -0.002 0.000 0.344 465 H C -1.884 173.275 175.328 -0.281 0.000 1.040 465 H CA -0.774 54.959 56.048 -0.524 0.000 1.216 465 H CB 1.010 30.529 29.762 -0.406 0.000 1.529 465 H HN 0.493 nan 8.280 nan 0.000 0.519 466 L N 4.709 125.647 121.223 -0.475 0.000 2.316 466 L HA 0.261 4.600 4.340 -0.002 0.000 0.280 466 L C -0.408 176.192 176.870 -0.451 0.000 1.006 466 L CA -0.786 53.796 54.840 -0.429 0.000 0.836 466 L CB 1.384 43.312 42.059 -0.218 0.000 1.221 466 L HN 0.650 nan 8.230 nan 0.000 0.418 467 D N 4.842 124.939 120.400 -0.504 0.000 2.411 467 D HA 0.217 4.856 4.640 -0.002 0.000 0.225 467 D C 0.608 176.829 176.300 -0.131 0.000 1.156 467 D CA -0.305 53.547 54.000 -0.246 0.000 0.874 467 D CB 1.073 41.764 40.800 -0.182 0.000 1.034 467 D HN 0.522 nan 8.370 nan 0.000 0.502 468 I N 0.778 121.312 120.570 -0.060 0.000 3.874 468 I HA 0.339 4.508 4.170 -0.002 0.000 0.331 468 I C 1.472 177.564 176.117 -0.042 0.000 1.489 468 I CA -0.603 60.669 61.300 -0.047 0.000 1.187 468 I CB 0.446 38.443 38.000 -0.006 0.000 1.150 468 I HN 0.179 nan 8.210 nan 0.000 0.412 469 A N 1.642 124.430 122.820 -0.054 0.000 2.076 469 A HA -0.007 4.312 4.320 -0.002 0.000 0.220 469 A C 2.198 179.563 177.584 -0.365 0.000 1.160 469 A CA 1.864 53.842 52.037 -0.098 0.000 0.653 469 A CB -0.809 18.160 19.000 -0.052 0.000 0.801 469 A HN 0.610 nan 8.150 nan 0.000 0.455 470 G N -1.818 106.800 108.800 -0.304 0.000 2.762 470 G HA2 0.130 4.089 3.960 -0.002 0.000 0.209 470 G HA3 0.130 4.089 3.960 -0.002 0.000 0.209 470 G C 1.398 176.152 174.900 -0.245 0.000 1.134 470 G CA 1.284 46.172 45.100 -0.353 0.000 0.781 470 G HN 0.645 nan 8.290 nan 0.000 0.528 471 T N -2.273 112.163 114.554 -0.196 0.000 3.022 471 T HA 0.443 4.792 4.350 -0.002 0.000 0.250 471 T C 2.314 176.956 174.700 -0.097 0.000 1.060 471 T CA 1.056 63.079 62.100 -0.128 0.000 1.013 471 T CB 0.516 69.336 68.868 -0.079 0.000 0.982 471 T HN 0.165 nan 8.240 nan 0.000 0.508 472 A N 1.006 123.791 122.820 -0.058 0.000 2.121 472 A HA 0.420 4.739 4.320 -0.002 0.000 0.218 472 A C 0.641 178.296 177.584 0.119 0.000 1.154 472 A CA 0.442 52.532 52.037 0.089 0.000 0.679 472 A CB -0.732 18.433 19.000 0.275 0.000 0.795 472 A HN 0.925 nan 8.150 nan 0.000 0.458 473 W N -2.360 118.789 121.300 -0.253 0.000 3.059 473 W HA 0.695 5.355 4.660 -0.002 0.000 0.329 473 W C -1.174 175.154 176.519 -0.318 0.000 1.246 473 W CA -1.336 55.751 57.345 -0.430 0.000 1.190 473 W CB 0.514 29.435 29.460 -0.898 0.000 1.423 473 W HN -0.112 nan 8.180 nan 0.000 0.571 474 R N 1.772 122.223 120.500 -0.082 0.000 2.732 474 R HA 0.780 5.119 4.340 -0.002 0.000 0.278 474 R C -0.064 176.262 176.300 0.043 0.000 0.976 474 R CA -0.698 55.302 56.100 -0.167 0.000 0.963 474 R CB 2.084 32.316 30.300 -0.113 0.000 1.150 474 R HN 0.670 nan 8.270 nan 0.000 0.478 475 S N -0.185 115.485 115.700 -0.050 0.000 2.753 475 S HA 0.896 5.365 4.470 -0.002 0.000 0.302 475 S C 0.507 175.123 174.600 0.027 0.000 1.104 475 S CA -0.298 57.954 58.200 0.087 0.000 0.968 475 S CB 1.353 64.622 63.200 0.116 0.000 1.278 475 S HN 0.944 nan 8.310 nan 0.000 0.549 476 G N 0.980 109.809 108.800 0.048 0.000 2.632 476 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.224 476 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.224 476 G C 0.296 175.223 174.900 0.044 0.000 1.341 476 G CA 0.448 45.568 45.100 0.033 0.000 0.880 476 G HN 0.906 nan 8.290 nan 0.000 0.566 477 K N 0.088 120.508 120.400 0.035 0.000 2.097 477 K HA 0.266 4.585 4.320 -0.002 0.000 0.206 477 K C 2.479 179.108 176.600 0.048 0.000 1.049 477 K CA 2.745 59.056 56.287 0.040 0.000 0.933 477 K CB -0.682 31.838 32.500 0.032 0.000 0.717 477 K HN 1.488 nan 8.250 nan 0.000 0.442 478 A N 0.909 123.753 122.820 0.040 0.000 2.412 478 A HA 0.081 4.400 4.320 -0.002 0.000 0.253 478 A C -0.048 177.568 177.584 0.053 0.000 1.334 478 A CA -0.333 51.731 52.037 0.046 0.000 0.929 478 A CB -0.632 18.386 19.000 0.030 0.000 0.983 478 A HN 0.238 nan 8.150 nan 0.000 0.508 479 K N 0.813 121.256 120.400 0.073 0.000 2.511 479 K HA 0.200 4.519 4.320 -0.002 0.000 0.277 479 K C 0.265 176.930 176.600 0.107 0.000 1.025 479 K CA 1.155 57.507 56.287 0.110 0.000 1.112 479 K CB -0.172 32.413 32.500 0.141 0.000 0.859 479 K HN 0.545 nan 8.250 nan 0.000 0.485 480 G N 1.665 110.500 108.800 0.057 0.000 2.387 480 G HA2 0.436 4.395 3.960 -0.002 0.000 0.294 480 G HA3 0.436 4.395 3.960 -0.002 0.000 0.294 480 G C -1.559 173.206 174.900 -0.225 0.000 1.509 480 G CA -0.415 44.683 45.100 -0.004 0.000 0.806 480 G HN 0.735 nan 8.290 nan 0.000 0.546 481 A N -0.236 122.424 122.820 -0.267 0.000 2.445 481 A HA 0.601 4.920 4.320 -0.002 0.000 0.242 481 A C 1.567 179.038 177.584 -0.188 0.000 1.075 481 A CA 0.982 52.844 52.037 -0.292 0.000 0.777 481 A CB 0.344 19.269 19.000 -0.125 0.000 1.013 481 A HN 1.919 nan 8.150 nan 0.000 0.493 482 T N -1.536 112.939 114.554 -0.130 0.000 3.037 482 T HA 0.413 4.762 4.350 -0.002 0.000 0.252 482 T C 1.392 176.033 174.700 -0.098 0.000 1.073 482 T CA 1.089 63.123 62.100 -0.112 0.000 1.091 482 T CB 0.084 68.907 68.868 -0.075 0.000 0.935 482 T HN 2.399 nan 8.240 nan 0.000 0.488 483 G N 1.956 110.716 108.800 -0.066 0.000 2.176 483 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.253 483 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.253 483 G C 0.204 175.101 174.900 -0.005 0.000 0.979 483 G CA -0.100 44.981 45.100 -0.032 0.000 0.641 483 G HN 0.697 nan 8.290 nan 0.000 0.530 484 R N 0.880 121.374 120.500 -0.010 0.000 2.594 484 R HA 0.418 4.757 4.340 -0.002 0.000 0.272 484 R C -1.976 174.330 176.300 0.010 0.000 1.074 484 R CA -0.795 55.303 56.100 -0.003 0.000 1.105 484 R CB 0.846 31.137 30.300 -0.015 0.000 1.008 484 R HN 0.147 nan 8.270 nan 0.000 0.472 485 P HA 0.093 nan 4.420 nan 0.000 0.228 485 P C 0.509 177.815 177.300 0.009 0.000 1.873 485 P CA -0.077 63.022 63.100 -0.002 0.000 1.033 485 P CB 0.430 32.117 31.700 -0.022 0.000 1.707 486 V N 1.142 121.066 119.914 0.016 0.000 2.380 486 V HA -0.288 3.831 4.120 -0.002 0.000 0.251 486 V C 2.677 178.785 176.094 0.024 0.000 1.063 486 V CA 2.710 65.021 62.300 0.019 0.000 1.055 486 V CB -1.238 30.597 31.823 0.021 0.000 0.657 486 V HN 0.280 nan 8.190 nan 0.000 0.455 487 A N -0.581 122.256 122.820 0.028 0.000 1.898 487 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 487 A C 2.247 179.870 177.584 0.066 0.000 1.181 487 A CA 1.861 53.927 52.037 0.048 0.000 0.620 487 A CB -0.458 18.572 19.000 0.050 0.000 0.819 487 A HN 0.521 nan 8.150 nan 0.000 0.442 488 L N -0.452 120.799 121.223 0.047 0.000 1.994 488 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 488 L C 2.381 179.303 176.870 0.087 0.000 1.071 488 L CA 1.607 56.479 54.840 0.053 0.000 0.745 488 L CB -0.297 41.766 42.059 0.008 0.000 0.892 488 L HN 0.406 nan 8.230 nan 0.000 0.431 489 L N -0.018 121.241 121.223 0.060 0.000 2.083 489 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 489 L C 2.870 179.822 176.870 0.136 0.000 1.083 489 L CA 1.142 56.040 54.840 0.096 0.000 0.752 489 L CB -0.811 41.274 42.059 0.044 0.000 0.899 489 L HN 0.390 nan 8.230 nan 0.000 0.433 490 A N -0.583 122.281 122.820 0.073 0.000 1.902 490 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 490 A C 2.220 179.836 177.584 0.054 0.000 1.181 490 A CA 1.734 53.788 52.037 0.029 0.000 0.623 490 A CB -0.476 18.523 19.000 -0.001 0.000 0.818 490 A HN 0.369 nan 8.150 nan 0.000 0.443 491 Q N -1.078 118.796 119.800 0.123 0.000 2.084 491 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 491 Q C 1.680 177.780 176.000 0.167 0.000 0.978 491 Q CA 1.921 57.829 55.803 0.175 0.000 0.844 491 Q CB -0.620 28.259 28.738 0.236 0.000 0.898 491 Q HN 0.619 nan 8.270 nan 0.000 0.426 492 F N -0.033 119.939 119.950 0.036 0.000 2.095 492 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 492 F C 1.547 177.357 175.800 0.016 0.000 1.104 492 F CA 1.481 59.496 58.000 0.025 0.000 1.232 492 F CB -0.287 38.717 39.000 0.007 0.000 0.987 492 F HN 0.119 nan 8.300 nan 0.000 0.475 493 L N -0.412 120.765 121.223 -0.077 0.000 2.056 493 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 493 L C 2.549 179.316 176.870 -0.172 0.000 1.078 493 L CA 1.008 55.732 54.840 -0.193 0.000 0.749 493 L CB -0.793 41.228 42.059 -0.063 0.000 0.901 493 L HN 0.222 nan 8.230 nan 0.000 0.433 494 L N -0.121 121.035 121.223 -0.111 0.000 2.012 494 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 494 L C 2.440 179.294 176.870 -0.027 0.000 1.073 494 L CA 1.264 56.046 54.840 -0.097 0.000 0.748 494 L CB -0.651 41.336 42.059 -0.119 0.000 0.891 494 L HN 0.373 nan 8.230 nan 0.000 0.431 495 N N -0.295 118.384 118.700 -0.035 0.000 2.084 495 N HA -0.154 4.585 4.740 -0.002 0.000 0.190 495 N C 1.898 177.334 175.510 -0.124 0.000 1.030 495 N CA 1.031 54.058 53.050 -0.039 0.000 0.849 495 N CB -0.322 38.151 38.487 -0.023 0.000 1.012 495 N HN 0.166 nan 8.380 nan 0.000 0.423 496 R N 0.865 121.205 120.500 -0.268 0.000 2.152 496 R HA 0.071 4.410 4.340 -0.002 0.000 0.232 496 R C 1.523 177.742 176.300 -0.135 0.000 1.117 496 R CA 0.714 56.654 56.100 -0.266 0.000 0.981 496 R CB -0.714 29.325 30.300 -0.434 0.000 0.870 496 R HN 0.225 nan 8.270 nan 0.000 0.451 497 A N -0.480 122.280 122.820 -0.100 0.000 2.238 497 A HA 0.273 4.592 4.320 -0.002 0.000 0.208 497 A C 1.356 178.936 177.584 -0.006 0.000 1.177 497 A CA 0.914 52.926 52.037 -0.041 0.000 0.804 497 A CB -0.086 18.895 19.000 -0.033 0.000 0.823 497 A HN 0.405 nan 8.150 nan 0.000 0.482 498 G N -1.688 107.102 108.800 -0.017 0.000 2.176 498 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.253 498 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.253 498 G C 0.100 174.994 174.900 -0.009 0.000 0.979 498 G CA 0.132 45.221 45.100 -0.017 0.000 0.641 498 G HN 0.739 nan 8.290 nan 0.000 0.530 499 F N 2.374 122.275 119.950 -0.082 0.000 2.543 499 F HA 0.421 4.947 4.527 -0.002 0.000 0.375 499 F C 1.342 177.076 175.800 -0.109 0.000 1.075 499 F CA 0.116 58.064 58.000 -0.088 0.000 1.225 499 F CB 0.524 39.471 39.000 -0.089 0.000 1.099 499 F HN 0.054 nan 8.300 nan 0.000 0.561 500 N N 3.704 121.864 118.700 -0.901 0.000 2.006 500 N HA -0.128 4.611 4.740 -0.002 0.000 0.196 500 N C 1.709 176.977 175.510 -0.405 0.000 1.057 500 N CA 2.316 55.013 53.050 -0.589 0.000 0.853 500 N CB -0.434 37.694 38.487 -0.598 0.000 1.051 500 N HN 0.994 nan 8.380 nan 0.000 0.423 501 G N 0.498 108.886 108.800 -0.686 0.000 4.165 501 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.211 501 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.211 501 G C 0.559 175.332 174.900 -0.211 0.000 1.469 501 G CA 0.397 45.282 45.100 -0.360 0.000 0.964 501 G HN 0.494 nan 8.290 nan 0.000 0.613 502 E N 2.242 122.457 120.200 0.025 0.000 2.461 502 E HA 0.222 4.571 4.350 -0.002 0.000 0.196 502 E C 0.603 177.174 176.600 -0.048 0.000 1.129 502 E CA 0.426 56.878 56.400 0.087 0.000 0.902 502 E CB -0.094 29.662 29.700 0.093 0.000 0.963 502 E HN 0.528 nan 8.360 nan 0.000 0.503 503 E N 0.000 120.079 120.200 -0.202 0.000 2.725 503 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 503 E CA 0.000 56.264 56.400 -0.227 0.000 0.976 503 E CB 0.000 29.617 29.700 -0.138 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440