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 3b3l_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKQILCVGLV VLDVISLVDK YPKEDSEIRC LSQRWQRGGN ASNSCTVLSL DATA SEQUENCE LGAPCAFMGS MAPGHVADFL VADFRRRGVD VSQVAWQSKG DTPSSCCIIN DATA SEQUENCE NSNGNRTIVL HDTSLPDVSA TDFEKVDLTQ FKWIHIEGRN ASEQVKMLQR DATA SEQUENCE IDAHNTRQPP EQKIRVSVEV EKPREELFQL FGYGDVVFVS KDVAKHLGFQ DATA SEQUENCE SAEEALRGLY GRVRKGAVLV CAWAEEGADA LGPDGKLLHS DAFPPPRVVD DATA SEQUENCE TLGAGDTFNA SVIFSLSQGR SVQEALRFGC QVAGKKCGLQ GFDGIV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.611 176.600 0.018 0.000 1.382 3 E CA 0.000 56.411 56.400 0.019 0.000 0.976 3 E CB 0.000 29.718 29.700 0.030 0.000 0.812 4 K N 1.169 121.583 120.400 0.022 0.000 2.336 4 K HA 0.266 4.586 4.320 -0.000 0.000 0.262 4 K C 0.416 177.058 176.600 0.070 0.000 0.992 4 K CA -0.056 56.240 56.287 0.014 0.000 0.927 4 K CB 0.595 33.114 32.500 0.032 0.000 0.956 4 K HN 0.637 nan 8.250 nan 0.000 0.495 5 Q N 1.008 120.854 119.800 0.076 0.000 2.260 5 Q HA 0.309 4.648 4.340 -0.000 0.000 0.238 5 Q C -0.283 175.948 176.000 0.384 0.000 0.948 5 Q CA -0.407 55.525 55.803 0.214 0.000 0.895 5 Q CB 1.026 29.907 28.738 0.238 0.000 1.218 5 Q HN 0.404 nan 8.270 nan 0.000 0.470 6 I N 2.126 122.879 120.570 0.304 0.000 2.331 6 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 6 I C -0.779 175.477 176.117 0.231 0.000 0.998 6 I CA -0.646 60.829 61.300 0.291 0.000 1.267 6 I CB 0.900 38.992 38.000 0.153 0.000 1.386 6 I HN 0.312 nan 8.210 nan 0.000 0.476 7 L N 7.484 128.781 121.223 0.122 0.000 2.309 7 L HA 0.507 4.847 4.340 -0.000 0.000 0.282 7 L C -0.965 175.918 176.870 0.021 0.000 1.036 7 L CA 0.080 54.846 54.840 -0.125 0.000 0.806 7 L CB 1.192 42.818 42.059 -0.722 0.000 1.220 7 L HN 0.632 nan 8.230 nan 0.000 0.429 8 C N 4.379 123.692 119.300 0.021 0.000 2.340 8 C HA 0.692 5.152 4.460 -0.000 0.000 0.323 8 C C -0.415 174.556 174.990 -0.033 0.000 1.260 8 C CA -0.990 58.097 59.018 0.115 0.000 1.464 8 C CB 1.181 29.049 27.740 0.213 0.000 2.156 8 C HN 0.541 nan 8.230 nan 0.000 0.476 9 V N 4.006 123.879 119.914 -0.067 0.000 2.409 9 V HA 0.960 5.080 4.120 -0.000 0.000 0.291 9 V C 0.611 176.630 176.094 -0.125 0.000 1.020 9 V CA 0.575 62.752 62.300 -0.204 0.000 0.848 9 V CB 0.814 32.502 31.823 -0.225 0.000 0.990 9 V HN 1.267 nan 8.190 nan 0.000 0.430 10 G N 3.803 112.528 108.800 -0.125 0.000 2.513 10 G HA2 0.325 4.285 3.960 -0.000 0.000 0.182 10 G HA3 0.325 4.285 3.960 -0.000 0.000 0.182 10 G C -1.834 173.158 174.900 0.154 0.000 1.190 10 G CA -0.709 44.401 45.100 0.016 0.000 0.987 10 G HN 0.519 nan 8.290 nan 0.000 0.479 11 L N 0.406 121.744 121.223 0.191 0.000 2.399 11 L HA 0.830 5.170 4.340 -0.000 0.000 0.266 11 L C 0.052 177.070 176.870 0.247 0.000 1.114 11 L CA -0.650 54.302 54.840 0.186 0.000 0.804 11 L CB 1.612 43.719 42.059 0.080 0.000 1.146 11 L HN 0.913 nan 8.230 nan 0.000 0.451 12 V N 4.991 125.002 119.914 0.162 0.000 2.709 12 V HA 0.806 4.926 4.120 -0.000 0.000 0.308 12 V C -1.382 174.696 176.094 -0.026 0.000 1.062 12 V CA -0.343 61.942 62.300 -0.026 0.000 0.901 12 V CB 2.251 34.007 31.823 -0.112 0.000 1.003 12 V HN 0.530 nan 8.190 nan 0.000 0.425 13 V N 6.580 126.453 119.914 -0.068 0.000 2.888 13 V HA 0.474 4.594 4.120 -0.000 0.000 0.309 13 V C -0.902 175.149 176.094 -0.072 0.000 1.114 13 V CA -0.744 61.524 62.300 -0.053 0.000 0.940 13 V CB 1.876 33.680 31.823 -0.031 0.000 1.021 13 V HN 0.828 nan 8.190 nan 0.000 0.426 14 L N 3.416 124.578 121.223 -0.102 0.000 2.288 14 L HA 0.578 4.918 4.340 -0.000 0.000 0.283 14 L C -0.401 176.339 176.870 -0.217 0.000 1.072 14 L CA 0.023 54.753 54.840 -0.183 0.000 0.862 14 L CB -0.118 41.752 42.059 -0.314 0.000 1.245 14 L HN 0.561 nan 8.230 nan 0.000 0.432 15 D N 3.844 124.170 120.400 -0.123 0.000 2.312 15 D HA 0.186 4.825 4.640 -0.000 0.000 0.252 15 D C -0.317 175.926 176.300 -0.096 0.000 1.150 15 D CA 0.090 54.043 54.000 -0.079 0.000 0.870 15 D CB 1.958 42.759 40.800 0.002 0.000 1.153 15 D HN 0.278 nan 8.370 nan 0.000 0.457 16 V N 4.763 124.615 119.914 -0.104 0.000 2.270 16 V HA 0.177 4.297 4.120 -0.000 0.000 0.263 16 V C 0.561 176.684 176.094 0.048 0.000 1.066 16 V CA -0.642 61.644 62.300 -0.024 0.000 0.857 16 V CB -0.001 31.773 31.823 -0.082 0.000 1.099 16 V HN 0.355 nan 8.190 nan 0.000 0.476 17 I N 3.604 124.225 120.570 0.085 0.000 2.588 17 I HA 0.189 4.359 4.170 -0.000 0.000 0.283 17 I C 0.685 176.836 176.117 0.056 0.000 1.119 17 I CA 1.222 62.557 61.300 0.058 0.000 1.419 17 I CB 1.167 39.198 38.000 0.052 0.000 1.394 17 I HN 0.518 nan 8.210 nan 0.000 0.562 18 S N 6.865 122.584 115.700 0.031 0.000 2.707 18 S HA 0.474 4.944 4.470 -0.000 0.000 0.303 18 S C -0.823 173.782 174.600 0.009 0.000 1.132 18 S CA -0.529 57.682 58.200 0.018 0.000 1.046 18 S CB 1.235 64.438 63.200 0.005 0.000 1.004 18 S HN 0.374 nan 8.310 nan 0.000 0.483 19 L N 5.807 127.034 121.223 0.005 0.000 2.257 19 L HA 0.651 4.991 4.340 -0.000 0.000 0.290 19 L C -0.381 176.489 176.870 -0.001 0.000 1.044 19 L CA -0.311 54.531 54.840 0.003 0.000 0.810 19 L CB 0.718 42.776 42.059 -0.002 0.000 1.193 19 L HN 0.537 nan 8.230 nan 0.000 0.425 20 V N 2.042 121.959 119.914 0.004 0.000 2.919 20 V HA 0.613 4.733 4.120 -0.000 0.000 0.316 20 V C 0.680 176.779 176.094 0.009 0.000 1.077 20 V CA -0.430 61.869 62.300 -0.002 0.000 0.977 20 V CB 1.584 33.396 31.823 -0.018 0.000 1.039 20 V HN 0.776 nan 8.190 nan 0.000 0.441 21 D N 2.834 123.236 120.400 0.003 0.000 2.157 21 D HA -0.055 4.584 4.640 -0.000 0.000 0.197 21 D C 0.707 177.021 176.300 0.024 0.000 0.995 21 D CA 2.353 56.359 54.000 0.009 0.000 0.860 21 D CB -0.487 40.315 40.800 0.003 0.000 1.016 21 D HN 0.996 nan 8.370 nan 0.000 0.452 22 K N -0.931 119.485 120.400 0.027 0.000 2.281 22 K HA 0.386 4.705 4.320 -0.000 0.000 0.242 22 K C -0.953 175.695 176.600 0.081 0.000 0.971 22 K CA -0.921 55.401 56.287 0.058 0.000 0.834 22 K CB 0.415 32.943 32.500 0.047 0.000 1.181 22 K HN 0.303 nan 8.250 nan 0.000 0.435 23 Y N 3.341 123.638 120.300 -0.005 0.000 2.610 23 Y HA 0.243 4.792 4.550 -0.001 0.000 0.332 23 Y C -1.575 174.322 175.900 -0.004 0.000 1.201 23 Y CA -1.359 56.738 58.100 -0.005 0.000 1.465 23 Y CB 0.685 39.142 38.460 -0.004 0.000 1.283 23 Y HN 0.566 nan 8.280 nan 0.000 0.563 24 P HA 0.281 nan 4.420 nan 0.000 0.278 24 P C -1.185 176.022 177.300 -0.154 0.000 1.238 24 P CA -0.500 62.458 63.100 -0.237 0.000 0.794 24 P CB 0.796 32.331 31.700 -0.275 0.000 0.955 25 K N 1.560 121.930 120.400 -0.051 0.000 2.154 25 K HA 0.179 4.499 4.320 -0.000 0.000 0.264 25 K C 0.328 176.914 176.600 -0.022 0.000 1.008 25 K CA -0.599 55.687 56.287 -0.001 0.000 0.937 25 K CB 0.023 32.531 32.500 0.013 0.000 1.002 25 K HN 0.680 nan 8.250 nan 0.000 0.469 26 E N 0.962 121.165 120.200 0.004 0.000 2.413 26 E HA 0.043 4.392 4.350 -0.000 0.000 0.263 26 E C -0.836 175.758 176.600 -0.010 0.000 1.015 26 E CA 0.492 56.890 56.400 -0.003 0.000 0.916 26 E CB 0.245 29.954 29.700 0.015 0.000 0.947 26 E HN 0.693 nan 8.360 nan 0.000 0.440 27 D N 1.528 121.918 120.400 -0.016 0.000 2.716 27 D HA -0.150 4.490 4.640 -0.000 0.000 0.239 27 D C -1.357 174.931 176.300 -0.019 0.000 1.125 27 D CA 1.405 55.395 54.000 -0.016 0.000 0.681 27 D CB -1.251 39.544 40.800 -0.008 0.000 1.070 27 D HN 0.379 nan 8.370 nan 0.000 0.432 28 S N -1.305 114.377 115.700 -0.029 0.000 2.579 28 S HA 0.617 5.086 4.470 -0.000 0.000 0.272 28 S C -0.667 173.909 174.600 -0.039 0.000 1.141 28 S CA -1.036 57.145 58.200 -0.031 0.000 0.843 28 S CB 2.816 65.997 63.200 -0.032 0.000 1.122 28 S HN 0.113 nan 8.310 nan 0.000 0.468 29 E N 1.015 121.195 120.200 -0.033 0.000 2.121 29 E HA 0.590 4.940 4.350 -0.000 0.000 0.255 29 E C -0.265 176.313 176.600 -0.036 0.000 0.906 29 E CA -0.658 55.721 56.400 -0.035 0.000 0.745 29 E CB 0.583 30.267 29.700 -0.027 0.000 1.155 29 E HN 0.820 nan 8.360 nan 0.000 0.424 30 I N 2.888 123.429 120.570 -0.048 0.000 2.532 30 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 30 I C 0.161 176.255 176.117 -0.038 0.000 1.014 30 I CA -0.565 60.708 61.300 -0.045 0.000 1.340 30 I CB 1.232 39.194 38.000 -0.062 0.000 1.422 30 I HN 0.615 nan 8.210 nan 0.000 0.528 31 R N 4.332 124.814 120.500 -0.030 0.000 2.255 31 R HA 0.506 4.846 4.340 -0.000 0.000 0.326 31 R C -0.394 175.892 176.300 -0.024 0.000 0.986 31 R CA -0.280 55.806 56.100 -0.025 0.000 0.847 31 R CB 0.935 31.223 30.300 -0.020 0.000 1.111 31 R HN 1.020 nan 8.270 nan 0.000 0.452 32 C N 4.523 123.809 119.300 -0.023 0.000 2.703 32 C HA 0.056 4.516 4.460 -0.000 0.000 0.411 32 C C 1.998 176.979 174.990 -0.016 0.000 1.290 32 C CA -0.268 58.738 59.018 -0.020 0.000 2.054 32 C CB -0.242 27.488 27.740 -0.016 0.000 2.732 32 C HN 0.928 nan 8.230 nan 0.000 0.650 33 L N 2.902 124.117 121.223 -0.013 0.000 2.145 33 L HA 0.142 4.482 4.340 -0.000 0.000 0.201 33 L C 1.167 178.029 176.870 -0.014 0.000 1.075 33 L CA 0.998 55.831 54.840 -0.012 0.000 0.773 33 L CB -0.478 41.576 42.059 -0.009 0.000 0.936 33 L HN 0.866 nan 8.230 nan 0.000 0.451 34 S N -1.861 113.832 115.700 -0.012 0.000 2.607 34 S HA 0.524 4.994 4.470 -0.000 0.000 0.273 34 S C -1.051 173.544 174.600 -0.008 0.000 1.148 34 S CA -0.761 57.431 58.200 -0.014 0.000 0.833 34 S CB 2.889 66.080 63.200 -0.014 0.000 1.130 34 S HN 0.134 nan 8.310 nan 0.000 0.470 35 Q N 0.317 120.110 119.800 -0.012 0.000 2.418 35 Q HA 0.634 4.974 4.340 -0.000 0.000 0.282 35 Q C -1.661 174.336 176.000 -0.006 0.000 1.044 35 Q CA -0.738 55.068 55.803 0.005 0.000 0.813 35 Q CB 2.238 30.979 28.738 0.004 0.000 1.428 35 Q HN 0.992 nan 8.270 nan 0.000 0.402 36 R N 0.115 120.643 120.500 0.047 0.000 2.741 36 R HA 0.478 4.818 4.340 -0.000 0.000 0.276 36 R C -1.789 174.664 176.300 0.255 0.000 1.028 36 R CA -0.838 55.289 56.100 0.046 0.000 0.865 36 R CB 0.654 30.982 30.300 0.047 0.000 1.268 36 R HN 0.338 nan 8.270 nan 0.000 0.475 37 W N 1.022 122.312 121.300 -0.016 0.000 2.520 37 W HA 0.535 5.194 4.660 -0.000 0.000 0.323 37 W C -0.289 176.280 176.519 0.083 0.000 1.062 37 W CA -0.647 56.650 57.345 -0.081 0.000 1.215 37 W CB 1.689 30.920 29.460 -0.382 0.000 1.340 37 W HN 0.534 nan 8.180 nan 0.000 0.516 38 Q N 1.377 121.340 119.800 0.272 0.000 2.372 38 Q HA 0.384 4.724 4.340 -0.000 0.000 0.273 38 Q C -0.390 175.732 176.000 0.203 0.000 1.078 38 Q CA -1.257 54.704 55.803 0.263 0.000 0.806 38 Q CB 3.491 32.346 28.738 0.194 0.000 1.332 38 Q HN 0.388 nan 8.270 nan 0.000 0.435 39 R N 0.578 121.180 120.500 0.170 0.000 2.491 39 R HA 0.496 4.836 4.340 -0.000 0.000 0.283 39 R C -0.295 175.991 176.300 -0.024 0.000 1.072 39 R CA 0.431 56.523 56.100 -0.012 0.000 1.048 39 R CB 0.339 30.486 30.300 -0.254 0.000 0.983 39 R HN 0.769 nan 8.270 nan 0.000 0.450 40 G N 0.980 109.748 108.800 -0.053 0.000 2.947 40 G HA2 0.618 4.577 3.960 -0.000 0.000 0.293 40 G HA3 0.618 4.577 3.960 -0.000 0.000 0.293 40 G C -0.636 174.237 174.900 -0.046 0.000 1.243 40 G CA -0.479 44.616 45.100 -0.008 0.000 0.802 40 G HN 0.950 nan 8.290 nan 0.000 0.560 41 G N -0.922 107.880 108.800 0.002 0.000 2.719 41 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.686 41 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.686 41 G C 0.316 175.235 174.900 0.032 0.000 1.201 41 G CA 0.351 45.461 45.100 0.016 0.000 0.768 41 G HN 0.784 nan 8.290 nan 0.000 0.629 42 N N 0.714 119.449 118.700 0.058 0.000 2.013 42 N HA -0.074 4.665 4.740 -0.000 0.000 0.195 42 N C 2.876 178.437 175.510 0.084 0.000 1.051 42 N CA 2.803 55.892 53.050 0.065 0.000 0.851 42 N CB -0.647 37.880 38.487 0.067 0.000 1.044 42 N HN 1.287 nan 8.380 nan 0.000 0.422 43 A N 0.227 123.143 122.820 0.160 0.000 1.940 43 A HA -0.167 4.152 4.320 -0.000 0.000 0.219 43 A C 2.435 180.143 177.584 0.206 0.000 1.176 43 A CA 2.126 54.310 52.037 0.245 0.000 0.631 43 A CB -1.037 18.177 19.000 0.357 0.000 0.814 43 A HN 0.349 nan 8.150 nan 0.000 0.446 44 S N 0.143 115.898 115.700 0.091 0.000 2.359 44 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 44 S C 1.957 176.488 174.600 -0.116 0.000 1.035 44 S CA 1.664 59.803 58.200 -0.102 0.000 1.018 44 S CB -0.571 62.482 63.200 -0.245 0.000 0.876 44 S HN 0.665 nan 8.310 nan 0.000 0.448 45 N N 1.122 119.736 118.700 -0.144 0.000 2.244 45 N HA 0.007 4.747 4.740 -0.000 0.000 0.183 45 N C 1.908 177.223 175.510 -0.325 0.000 1.016 45 N CA 1.253 54.105 53.050 -0.330 0.000 0.866 45 N CB -0.696 37.693 38.487 -0.163 0.000 0.980 45 N HN 0.374 nan 8.380 nan 0.000 0.430 46 S N 0.291 115.899 115.700 -0.154 0.000 2.382 46 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 46 S C 2.227 176.750 174.600 -0.128 0.000 1.027 46 S CA 0.628 58.739 58.200 -0.148 0.000 0.991 46 S CB -0.235 62.889 63.200 -0.126 0.000 0.823 46 S HN 0.447 nan 8.310 nan 0.000 0.469 47 C N 1.377 120.642 119.300 -0.059 0.000 2.435 47 C HA -0.024 4.436 4.460 -0.000 0.000 0.279 47 C C 2.888 177.830 174.990 -0.081 0.000 1.321 47 C CA 0.846 59.855 59.018 -0.015 0.000 1.752 47 C CB -1.589 26.207 27.740 0.093 0.000 1.959 47 C HN 0.602 nan 8.230 nan 0.000 0.500 48 T N 1.062 115.495 114.554 -0.201 0.000 2.737 48 T HA -0.125 4.224 4.350 -0.000 0.000 0.265 48 T C 1.879 176.424 174.700 -0.259 0.000 1.038 48 T CA 1.679 63.609 62.100 -0.283 0.000 1.144 48 T CB -0.272 68.249 68.868 -0.578 0.000 0.866 48 T HN 0.371 nan 8.240 nan 0.000 0.434 49 V N 1.672 121.406 119.914 -0.299 0.000 2.295 49 V HA -0.103 4.016 4.120 -0.000 0.000 0.246 49 V C 2.527 178.506 176.094 -0.193 0.000 1.049 49 V CA 1.422 63.596 62.300 -0.210 0.000 1.024 49 V CB -0.827 30.890 31.823 -0.178 0.000 0.648 49 V HN 0.413 nan 8.190 nan 0.000 0.447 50 L N 0.316 121.442 121.223 -0.162 0.000 2.079 50 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 50 L C 2.757 179.556 176.870 -0.118 0.000 1.081 50 L CA 1.858 56.620 54.840 -0.130 0.000 0.752 50 L CB -0.643 41.383 42.059 -0.054 0.000 0.896 50 L HN 0.452 nan 8.230 nan 0.000 0.433 51 S N 0.286 115.931 115.700 -0.092 0.000 2.348 51 S HA -0.164 4.306 4.470 -0.000 0.000 0.221 51 S C 1.995 176.542 174.600 -0.089 0.000 1.033 51 S CA 1.215 59.377 58.200 -0.063 0.000 1.010 51 S CB -0.239 62.936 63.200 -0.041 0.000 0.891 51 S HN 0.311 nan 8.310 nan 0.000 0.442 52 L N 1.048 122.203 121.223 -0.113 0.000 2.127 52 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 52 L C 2.229 179.007 176.870 -0.154 0.000 1.089 52 L CA 0.970 55.746 54.840 -0.106 0.000 0.757 52 L CB -0.458 41.548 42.059 -0.088 0.000 0.899 52 L HN 0.350 nan 8.230 nan 0.000 0.434 53 L N -0.897 120.160 121.223 -0.277 0.000 2.395 53 L HA 0.079 4.419 4.340 -0.000 0.000 0.218 53 L C 1.582 178.281 176.870 -0.284 0.000 1.130 53 L CA 0.744 55.307 54.840 -0.461 0.000 0.826 53 L CB -0.476 40.886 42.059 -1.163 0.000 0.941 53 L HN 0.475 nan 8.230 nan 0.000 0.451 54 G N -0.416 108.297 108.800 -0.144 0.000 2.163 54 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.213 54 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.213 54 G C 0.235 175.167 174.900 0.054 0.000 0.991 54 G CA -0.201 44.888 45.100 -0.019 0.000 0.653 54 G HN 0.447 nan 8.290 nan 0.000 0.518 55 A N 0.946 123.804 122.820 0.062 0.000 2.309 55 A HA 0.745 5.064 4.320 -0.000 0.000 0.290 55 A C -1.691 175.946 177.584 0.089 0.000 1.206 55 A CA -1.207 50.921 52.037 0.152 0.000 0.850 55 A CB 0.435 19.606 19.000 0.285 0.000 1.118 55 A HN 0.121 nan 8.150 nan 0.000 0.523 56 P HA 0.250 nan 4.420 nan 0.000 0.264 56 P C -0.236 177.124 177.300 0.100 0.000 1.183 56 P CA 0.110 63.255 63.100 0.076 0.000 0.763 56 P CB 0.195 31.935 31.700 0.066 0.000 0.807 57 C N 0.856 120.214 119.300 0.097 0.000 3.288 57 C HA 0.939 5.399 4.460 -0.000 0.000 0.318 57 C C -1.108 173.955 174.990 0.123 0.000 1.356 57 C CA -0.950 58.142 59.018 0.123 0.000 1.359 57 C CB 1.250 29.042 27.740 0.086 0.000 1.688 57 C HN 0.673 nan 8.230 nan 0.000 0.467 58 A N 0.771 123.679 122.820 0.146 0.000 2.475 58 A HA 0.859 5.179 4.320 -0.000 0.000 0.301 58 A C -1.416 176.201 177.584 0.054 0.000 1.059 58 A CA -0.295 51.809 52.037 0.110 0.000 0.710 58 A CB 1.344 20.490 19.000 0.243 0.000 1.288 58 A HN 1.763 nan 8.150 nan 0.000 0.408 59 F N 2.018 121.846 119.950 -0.204 0.000 2.443 59 F HA 0.780 5.307 4.527 -0.000 0.000 0.335 59 F C -0.338 175.334 175.800 -0.214 0.000 1.104 59 F CA -0.956 56.897 58.000 -0.245 0.000 1.013 59 F CB 1.647 40.357 39.000 -0.483 0.000 1.136 59 F HN 0.592 nan 8.300 nan 0.000 0.470 60 M N 5.868 124.776 119.600 -1.154 0.000 2.263 60 M HA 0.699 5.179 4.480 -0.000 0.000 0.295 60 M C -0.948 174.551 176.300 -1.336 0.000 1.028 60 M CA -0.162 54.542 55.300 -0.992 0.000 0.921 60 M CB 1.589 33.918 32.600 -0.453 0.000 1.601 60 M HN 0.875 nan 8.290 nan 0.000 0.440 61 G N 1.422 109.636 108.800 -0.977 0.000 2.495 61 G HA2 0.406 4.365 3.960 -0.000 0.000 0.294 61 G HA3 0.406 4.365 3.960 -0.000 0.000 0.294 61 G C -1.929 172.826 174.900 -0.242 0.000 1.397 61 G CA -0.641 44.170 45.100 -0.482 0.000 0.790 61 G HN 0.555 nan 8.290 nan 0.000 0.486 62 S N 0.260 115.890 115.700 -0.115 0.000 2.475 62 S HA 0.706 5.175 4.470 -0.000 0.000 0.281 62 S C 0.121 174.651 174.600 -0.117 0.000 1.198 62 S CA -0.164 57.958 58.200 -0.130 0.000 1.063 62 S CB 0.667 63.821 63.200 -0.078 0.000 0.972 62 S HN 0.443 nan 8.310 nan 0.000 0.486 63 M N 2.206 121.653 119.600 -0.256 0.000 2.691 63 M HA 0.755 5.235 4.480 -0.000 0.000 0.293 63 M C -0.942 175.334 176.300 -0.040 0.000 1.259 63 M CA -0.801 54.368 55.300 -0.219 0.000 0.827 63 M CB 2.294 34.613 32.600 -0.468 0.000 1.753 63 M HN 0.637 nan 8.290 nan 0.000 0.465 64 A N 1.375 124.282 122.820 0.144 0.000 2.486 64 A HA 0.846 5.166 4.320 -0.000 0.000 0.300 64 A C -2.873 174.893 177.584 0.303 0.000 1.048 64 A CA -1.507 50.683 52.037 0.256 0.000 0.696 64 A CB 1.026 20.108 19.000 0.136 0.000 1.278 64 A HN 0.414 nan 8.150 nan 0.000 0.405 65 P HA 0.393 nan 4.420 nan 0.000 0.264 65 P C 0.602 177.960 177.300 0.096 0.000 1.179 65 P CA 1.603 64.796 63.100 0.155 0.000 0.763 65 P CB 0.590 32.327 31.700 0.062 0.000 0.806 66 G N 1.020 109.842 108.800 0.037 0.000 2.369 66 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.295 66 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.295 66 G C 0.320 175.195 174.900 -0.041 0.000 1.298 66 G CA -0.621 44.460 45.100 -0.031 0.000 0.940 66 G HN 0.501 nan 8.290 nan 0.000 0.536 67 H N -0.799 118.326 119.070 0.092 0.000 2.389 67 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 67 H C 2.840 178.243 175.328 0.126 0.000 1.081 67 H CA 1.951 58.065 56.048 0.109 0.000 1.345 67 H CB -0.100 29.716 29.762 0.090 0.000 1.393 67 H HN 0.205 nan 8.280 nan 0.000 0.520 68 V N 1.371 121.395 119.914 0.183 0.000 2.295 68 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 68 V C 2.886 179.084 176.094 0.173 0.000 1.049 68 V CA 1.623 63.984 62.300 0.102 0.000 1.024 68 V CB -1.005 30.825 31.823 0.010 0.000 0.648 68 V HN 0.463 nan 8.190 nan 0.000 0.447 69 A N -0.032 122.898 122.820 0.184 0.000 1.908 69 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 69 A C 1.952 179.693 177.584 0.261 0.000 1.181 69 A CA 2.100 54.284 52.037 0.245 0.000 0.627 69 A CB -0.713 18.503 19.000 0.359 0.000 0.818 69 A HN 0.551 nan 8.150 nan 0.000 0.445 70 D N -1.090 119.444 120.400 0.223 0.000 2.123 70 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 70 D C 1.568 177.995 176.300 0.212 0.000 0.992 70 D CA 1.378 55.495 54.000 0.196 0.000 0.833 70 D CB -0.448 40.445 40.800 0.155 0.000 0.954 70 D HN 0.527 nan 8.370 nan 0.000 0.455 71 F N 1.047 121.067 119.950 0.116 0.000 2.060 71 F HA -0.112 4.415 4.527 -0.000 0.000 0.295 71 F C 2.153 177.970 175.800 0.030 0.000 1.120 71 F CA 1.177 59.240 58.000 0.104 0.000 1.205 71 F CB -0.292 38.788 39.000 0.134 0.000 0.986 71 F HN -0.127 nan 8.300 nan 0.000 0.470 72 L N -0.436 120.922 121.223 0.224 0.000 2.012 72 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 72 L C 2.377 179.159 176.870 -0.147 0.000 1.073 72 L CA 1.187 55.993 54.840 -0.056 0.000 0.748 72 L CB -1.080 40.964 42.059 -0.025 0.000 0.891 72 L HN 0.060 nan 8.230 nan 0.000 0.431 73 V N 0.061 120.057 119.914 0.136 0.000 2.343 73 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 73 V C 2.790 178.976 176.094 0.153 0.000 1.051 73 V CA 1.780 64.260 62.300 0.300 0.000 1.036 73 V CB -0.832 31.199 31.823 0.347 0.000 0.654 73 V HN 0.487 nan 8.190 nan 0.000 0.451 74 A N -0.039 122.797 122.820 0.026 0.000 1.892 74 A HA -0.357 3.963 4.320 -0.000 0.000 0.218 74 A C 2.042 179.564 177.584 -0.103 0.000 1.188 74 A CA 2.503 54.515 52.037 -0.042 0.000 0.631 74 A CB -0.872 18.068 19.000 -0.101 0.000 0.822 74 A HN 0.614 nan 8.150 nan 0.000 0.447 75 D N -1.642 118.602 120.400 -0.260 0.000 2.144 75 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 75 D C 1.629 177.837 176.300 -0.154 0.000 0.984 75 D CA 1.252 55.071 54.000 -0.300 0.000 0.834 75 D CB -0.232 40.281 40.800 -0.477 0.000 0.955 75 D HN 0.533 nan 8.370 nan 0.000 0.465 76 F N 0.200 120.097 119.950 -0.088 0.000 2.171 76 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 76 F C 2.570 178.352 175.800 -0.030 0.000 1.090 76 F CA 0.759 58.724 58.000 -0.058 0.000 1.293 76 F CB 0.029 39.014 39.000 -0.026 0.000 1.013 76 F HN -0.126 nan 8.300 nan 0.000 0.486 77 R N -0.059 120.547 120.500 0.177 0.000 2.090 77 R HA -0.104 4.235 4.340 -0.000 0.000 0.228 77 R C 2.635 178.964 176.300 0.048 0.000 1.110 77 R CA 1.152 57.312 56.100 0.100 0.000 0.973 77 R CB -0.597 29.752 30.300 0.081 0.000 0.869 77 R HN 0.172 nan 8.270 nan 0.000 0.440 78 R N 1.580 122.087 120.500 0.011 0.000 2.127 78 R HA -0.094 4.245 4.340 -0.000 0.000 0.238 78 R C 1.879 178.181 176.300 0.003 0.000 1.134 78 R CA 1.710 57.804 56.100 -0.011 0.000 0.975 78 R CB -1.031 29.238 30.300 -0.051 0.000 0.865 78 R HN 0.275 nan 8.270 nan 0.000 0.447 79 R N -1.454 119.059 120.500 0.021 0.000 2.362 79 R HA 0.191 4.531 4.340 -0.000 0.000 0.227 79 R C 1.066 177.391 176.300 0.041 0.000 0.905 79 R CA 0.468 56.582 56.100 0.024 0.000 1.067 79 R CB 0.667 30.974 30.300 0.011 0.000 1.078 79 R HN 0.625 nan 8.270 nan 0.000 0.516 80 G N 1.137 109.970 108.800 0.055 0.000 2.159 80 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 80 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 80 G C 0.236 175.171 174.900 0.058 0.000 0.977 80 G CA 0.088 45.218 45.100 0.049 0.000 0.652 80 G HN 0.144 nan 8.290 nan 0.000 0.531 81 V N 1.645 121.609 119.914 0.084 0.000 2.479 81 V HA 0.321 4.441 4.120 -0.000 0.000 0.281 81 V C 0.738 176.833 176.094 0.002 0.000 1.031 81 V CA -0.195 62.138 62.300 0.055 0.000 1.038 81 V CB 1.449 33.334 31.823 0.103 0.000 0.981 81 V HN 0.403 nan 8.190 nan 0.000 0.478 82 D N 4.543 124.949 120.400 0.010 0.000 2.382 82 D HA 0.064 4.704 4.640 -0.000 0.000 0.259 82 D C 0.672 176.947 176.300 -0.041 0.000 1.224 82 D CA -0.014 53.995 54.000 0.016 0.000 0.894 82 D CB 1.417 42.255 40.800 0.063 0.000 1.127 82 D HN 0.421 nan 8.370 nan 0.000 0.487 83 V N 1.582 121.478 119.914 -0.029 0.000 3.214 83 V HA 0.124 4.244 4.120 -0.000 0.000 0.330 83 V C 1.480 177.616 176.094 0.070 0.000 1.403 83 V CA 0.432 62.708 62.300 -0.040 0.000 1.143 83 V CB -0.443 31.361 31.823 -0.032 0.000 1.098 83 V HN 0.477 nan 8.190 nan 0.000 0.463 84 S N -0.182 115.565 115.700 0.077 0.000 2.481 84 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 84 S C 1.609 176.261 174.600 0.086 0.000 0.996 84 S CA 0.738 59.002 58.200 0.106 0.000 0.942 84 S CB -0.309 62.937 63.200 0.077 0.000 0.768 84 S HN 0.585 nan 8.310 nan 0.000 0.520 85 Q N 0.992 120.811 119.800 0.033 0.000 2.360 85 Q HA 0.372 4.712 4.340 -0.000 0.000 0.202 85 Q C 0.351 176.295 176.000 -0.094 0.000 0.915 85 Q CA -0.098 55.696 55.803 -0.016 0.000 0.943 85 Q CB -0.134 28.587 28.738 -0.029 0.000 1.064 85 Q HN 0.430 nan 8.270 nan 0.000 0.511 86 V N 1.730 121.574 119.914 -0.117 0.000 2.928 86 V HA 0.020 4.139 4.120 -0.000 0.000 0.307 86 V C 0.375 176.304 176.094 -0.275 0.000 1.105 86 V CA 0.235 62.362 62.300 -0.289 0.000 1.223 86 V CB 0.772 32.337 31.823 -0.431 0.000 0.930 86 V HN 0.254 nan 8.190 nan 0.000 0.499 87 A N 5.677 128.301 122.820 -0.327 0.000 2.341 87 A HA 0.477 4.797 4.320 -0.000 0.000 0.326 87 A C -0.803 176.647 177.584 -0.222 0.000 1.402 87 A CA -0.546 51.386 52.037 -0.176 0.000 0.957 87 A CB -0.094 18.837 19.000 -0.115 0.000 1.151 87 A HN 0.805 nan 8.150 nan 0.000 0.533 88 W N 2.387 123.698 121.300 0.018 0.000 2.304 88 W HA 0.362 5.022 4.660 -0.000 0.000 0.313 88 W C 0.538 177.069 176.519 0.019 0.000 1.323 88 W CA -0.110 57.251 57.345 0.027 0.000 1.223 88 W CB 0.813 30.288 29.460 0.026 0.000 1.237 88 W HN 0.549 nan 8.180 nan 0.000 0.535 89 Q N 1.082 121.023 119.800 0.235 0.000 2.185 89 Q HA 0.211 4.550 4.340 -0.000 0.000 0.225 89 Q C 1.150 177.250 176.000 0.167 0.000 0.983 89 Q CA -0.037 55.855 55.803 0.149 0.000 0.950 89 Q CB 1.122 29.911 28.738 0.086 0.000 1.176 89 Q HN 0.594 nan 8.270 nan 0.000 0.510 90 S N -1.081 114.683 115.700 0.105 0.000 2.470 90 S HA 0.075 4.544 4.470 -0.000 0.000 0.222 90 S C 0.458 175.100 174.600 0.071 0.000 1.024 90 S CA 0.346 58.595 58.200 0.082 0.000 0.931 90 S CB 0.235 63.469 63.200 0.056 0.000 0.791 90 S HN 0.587 nan 8.310 nan 0.000 0.513 91 K N -0.840 119.602 120.400 0.069 0.000 2.507 91 K HA 0.676 4.996 4.320 -0.000 0.000 0.284 91 K C -0.094 176.542 176.600 0.059 0.000 1.038 91 K CA -0.695 55.627 56.287 0.060 0.000 0.903 91 K CB 0.798 33.325 32.500 0.045 0.000 1.531 91 K HN 0.595 nan 8.250 nan 0.000 0.430 92 G N 0.739 109.571 108.800 0.055 0.000 2.663 92 G HA2 0.031 3.991 3.960 -0.000 0.000 0.686 92 G HA3 0.031 3.991 3.960 -0.000 0.000 0.686 92 G C -1.842 173.094 174.900 0.060 0.000 1.288 92 G CA -0.237 44.893 45.100 0.050 0.000 0.836 92 G HN 1.079 nan 8.290 nan 0.000 0.584 93 D N -0.728 119.707 120.400 0.057 0.000 2.256 93 D HA 0.604 5.243 4.640 -0.000 0.000 0.246 93 D C 0.416 176.731 176.300 0.026 0.000 1.042 93 D CA -0.421 53.619 54.000 0.066 0.000 0.841 93 D CB 1.352 42.215 40.800 0.104 0.000 1.223 93 D HN 0.447 nan 8.370 nan 0.000 0.470 94 T N 2.562 117.138 114.554 0.038 0.000 2.930 94 T HA 0.243 4.593 4.350 -0.000 0.000 0.306 94 T C -2.146 172.544 174.700 -0.016 0.000 1.045 94 T CA -0.691 61.417 62.100 0.014 0.000 1.134 94 T CB 0.442 69.337 68.868 0.045 0.000 0.961 94 T HN 0.336 nan 8.240 nan 0.000 0.545 95 P HA 0.155 nan 4.420 nan 0.000 0.266 95 P C -0.747 176.532 177.300 -0.035 0.000 1.193 95 P CA -0.111 62.944 63.100 -0.075 0.000 0.770 95 P CB 0.443 32.103 31.700 -0.067 0.000 0.836 96 S N 0.249 115.950 115.700 0.001 0.000 2.579 96 S HA 0.830 5.299 4.470 -0.000 0.000 0.272 96 S C -0.923 173.673 174.600 -0.007 0.000 1.141 96 S CA -0.709 57.466 58.200 -0.041 0.000 0.843 96 S CB 1.642 64.799 63.200 -0.072 0.000 1.122 96 S HN 0.523 nan 8.310 nan 0.000 0.468 97 S N -0.619 115.044 115.700 -0.061 0.000 2.607 97 S HA 0.761 5.231 4.470 -0.000 0.000 0.273 97 S C -1.224 173.343 174.600 -0.055 0.000 1.148 97 S CA -0.919 57.263 58.200 -0.030 0.000 0.833 97 S CB 0.999 64.192 63.200 -0.011 0.000 1.130 97 S HN 1.010 nan 8.310 nan 0.000 0.470 98 C N 2.013 121.297 119.300 -0.027 0.000 2.281 98 C HA 0.758 5.218 4.460 -0.000 0.000 0.323 98 C C -0.159 174.831 174.990 0.001 0.000 1.270 98 C CA -0.511 58.493 59.018 -0.023 0.000 1.559 98 C CB -0.712 27.014 27.740 -0.024 0.000 2.239 98 C HN 0.909 nan 8.230 nan 0.000 0.488 99 C N 4.354 123.659 119.300 0.008 0.000 2.379 99 C HA 0.659 5.118 4.460 -0.000 0.000 0.323 99 C C -0.131 174.877 174.990 0.029 0.000 1.262 99 C CA -0.613 58.420 59.018 0.024 0.000 1.581 99 C CB -0.103 27.650 27.740 0.022 0.000 2.221 99 C HN 0.765 nan 8.230 nan 0.000 0.497 100 I N 3.633 124.233 120.570 0.050 0.000 2.378 100 I HA 0.486 4.655 4.170 -0.000 0.000 0.291 100 I C -0.422 175.743 176.117 0.080 0.000 0.992 100 I CA -0.197 61.136 61.300 0.055 0.000 1.154 100 I CB 0.985 39.016 38.000 0.051 0.000 1.315 100 I HN 0.507 nan 8.210 nan 0.000 0.448 101 I N 5.417 126.018 120.570 0.053 0.000 2.378 101 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 101 I C -0.042 176.108 176.117 0.055 0.000 0.992 101 I CA -0.602 60.725 61.300 0.046 0.000 1.154 101 I CB 1.725 39.733 38.000 0.013 0.000 1.315 101 I HN 0.543 nan 8.210 nan 0.000 0.448 102 N N 4.313 123.053 118.700 0.067 0.000 2.525 102 N HA 0.064 4.804 4.740 -0.000 0.000 0.271 102 N C 0.670 176.198 175.510 0.031 0.000 1.194 102 N CA 0.201 53.291 53.050 0.066 0.000 0.964 102 N CB 0.921 39.449 38.487 0.069 0.000 1.126 102 N HN 0.600 nan 8.380 nan 0.000 0.452 103 N N 0.423 119.139 118.700 0.026 0.000 2.220 103 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 103 N C 1.147 176.662 175.510 0.008 0.000 1.023 103 N CA 0.906 53.963 53.050 0.011 0.000 0.856 103 N CB 0.146 38.638 38.487 0.009 0.000 0.997 103 N HN 0.673 nan 8.380 nan 0.000 0.429 104 S N 0.627 116.334 115.700 0.012 0.000 2.326 104 S HA -0.095 4.375 4.470 -0.000 0.000 0.211 104 S C 2.150 176.753 174.600 0.005 0.000 1.031 104 S CA 1.447 59.651 58.200 0.008 0.000 0.985 104 S CB -1.547 61.659 63.200 0.011 0.000 0.961 104 S HN 0.549 nan 8.310 nan 0.000 0.436 105 N N 1.171 119.874 118.700 0.005 0.000 2.166 105 N HA 0.195 4.935 4.740 -0.000 0.000 0.186 105 N C 1.812 177.319 175.510 -0.006 0.000 1.019 105 N CA 2.085 55.134 53.050 -0.002 0.000 0.856 105 N CB -1.438 37.045 38.487 -0.007 0.000 0.993 105 N HN 1.613 nan 8.380 nan 0.000 0.426 106 G N -1.066 107.733 108.800 -0.002 0.000 2.157 106 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.239 106 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.239 106 G C -0.097 174.796 174.900 -0.013 0.000 0.982 106 G CA 0.241 45.336 45.100 -0.009 0.000 0.650 106 G HN 0.812 nan 8.290 nan 0.000 0.527 107 N N 0.722 119.415 118.700 -0.012 0.000 2.416 107 N HA 0.458 5.198 4.740 -0.000 0.000 0.246 107 N C 0.597 176.105 175.510 -0.003 0.000 1.260 107 N CA 0.333 53.370 53.050 -0.022 0.000 0.897 107 N CB 0.366 38.825 38.487 -0.045 0.000 1.110 107 N HN 0.632 nan 8.380 nan 0.000 0.439 108 R N 0.064 120.559 120.500 -0.008 0.000 2.534 108 R HA 0.475 4.815 4.340 -0.000 0.000 0.301 108 R C -1.512 174.801 176.300 0.021 0.000 0.961 108 R CA -0.391 55.718 56.100 0.014 0.000 0.871 108 R CB 0.079 30.380 30.300 0.002 0.000 1.170 108 R HN 0.419 nan 8.270 nan 0.000 0.446 109 T N 5.199 119.793 114.554 0.067 0.000 2.779 109 T HA 0.540 4.890 4.350 -0.000 0.000 0.280 109 T C 0.161 174.906 174.700 0.074 0.000 0.987 109 T CA -0.457 61.693 62.100 0.083 0.000 0.966 109 T CB 0.907 69.898 68.868 0.204 0.000 0.933 109 T HN 0.516 nan 8.240 nan 0.000 0.442 110 I N 2.754 123.353 120.570 0.049 0.000 2.406 110 I HA 0.426 4.595 4.170 -0.000 0.000 0.290 110 I C -0.517 175.622 176.117 0.037 0.000 0.999 110 I CA -1.065 60.258 61.300 0.037 0.000 1.124 110 I CB 2.072 40.088 38.000 0.026 0.000 1.289 110 I HN 0.278 nan 8.210 nan 0.000 0.441 111 V N 7.036 126.969 119.914 0.032 0.000 2.257 111 V HA 0.257 4.377 4.120 -0.000 0.000 0.269 111 V C -0.185 175.927 176.094 0.031 0.000 1.040 111 V CA -0.501 61.817 62.300 0.029 0.000 0.813 111 V CB 1.072 32.908 31.823 0.022 0.000 1.065 111 V HN 0.421 nan 8.190 nan 0.000 0.457 112 L N 3.758 125.003 121.223 0.038 0.000 2.375 112 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 112 L C -0.206 176.719 176.870 0.092 0.000 1.107 112 L CA 0.143 55.010 54.840 0.045 0.000 0.806 112 L CB 0.983 43.057 42.059 0.025 0.000 1.146 112 L HN 0.658 nan 8.230 nan 0.000 0.447 113 H N 2.984 122.040 119.070 -0.024 0.000 2.423 113 H HA 0.383 4.939 4.556 -0.000 0.000 0.237 113 H C -1.009 174.308 175.328 -0.018 0.000 1.391 113 H CA -0.724 55.310 56.048 -0.022 0.000 1.453 113 H CB 0.140 29.882 29.762 -0.033 0.000 1.484 113 H HN 0.707 nan 8.280 nan 0.000 0.505 114 D N 1.695 121.971 120.400 -0.206 0.000 2.593 114 D HA 0.061 4.701 4.640 -0.000 0.000 0.241 114 D C 0.468 176.647 176.300 -0.201 0.000 1.257 114 D CA -0.217 53.662 54.000 -0.201 0.000 0.828 114 D CB 0.182 40.932 40.800 -0.083 0.000 1.049 114 D HN 0.404 nan 8.370 nan 0.000 0.490 115 T N -0.891 113.487 114.554 -0.294 0.000 2.976 115 T HA -0.101 4.248 4.350 -0.000 0.000 0.257 115 T C 1.816 176.440 174.700 -0.126 0.000 1.051 115 T CA 0.983 62.992 62.100 -0.150 0.000 1.141 115 T CB 0.076 68.912 68.868 -0.053 0.000 0.881 115 T HN 0.242 nan 8.240 nan 0.000 0.461 116 S N 0.823 116.408 115.700 -0.192 0.000 2.359 116 S HA -0.006 4.464 4.470 -0.000 0.000 0.222 116 S C 0.814 175.385 174.600 -0.048 0.000 1.038 116 S CA 0.808 58.960 58.200 -0.080 0.000 1.051 116 S CB -0.718 62.446 63.200 -0.060 0.000 0.944 116 S HN 0.347 nan 8.310 nan 0.000 0.433 117 L N 2.206 123.392 121.223 -0.061 0.000 2.417 117 L HA 0.348 4.688 4.340 -0.000 0.000 0.268 117 L C -2.166 174.685 176.870 -0.031 0.000 1.158 117 L CA -1.876 52.944 54.840 -0.033 0.000 0.819 117 L CB -0.091 41.949 42.059 -0.032 0.000 1.112 117 L HN 0.249 nan 8.230 nan 0.000 0.458 118 P HA 0.166 nan 4.420 nan 0.000 0.275 118 P C -0.932 176.349 177.300 -0.032 0.000 1.228 118 P CA -0.494 62.593 63.100 -0.021 0.000 0.786 118 P CB 0.593 32.286 31.700 -0.011 0.000 0.927 119 D N 0.200 120.578 120.400 -0.037 0.000 2.358 119 D HA 0.071 4.711 4.640 -0.000 0.000 0.244 119 D C 0.007 176.273 176.300 -0.057 0.000 1.163 119 D CA -0.211 53.759 54.000 -0.050 0.000 0.945 119 D CB 0.682 41.451 40.800 -0.053 0.000 1.152 119 D HN 0.005 nan 8.370 nan 0.000 0.451 120 V N 1.942 121.809 119.914 -0.078 0.000 2.506 120 V HA -0.033 4.086 4.120 -0.000 0.000 0.296 120 V C 1.042 177.096 176.094 -0.065 0.000 1.004 120 V CA 0.218 62.468 62.300 -0.082 0.000 1.150 120 V CB -0.285 31.466 31.823 -0.120 0.000 0.911 120 V HN 0.547 nan 8.190 nan 0.000 0.476 121 S N 4.683 120.361 115.700 -0.037 0.000 2.669 121 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 121 S C 1.281 175.875 174.600 -0.010 0.000 1.225 121 S CA -0.152 58.031 58.200 -0.028 0.000 0.991 121 S CB 1.734 64.926 63.200 -0.013 0.000 0.987 121 S HN 0.961 nan 8.310 nan 0.000 0.552 122 A N 1.166 123.976 122.820 -0.017 0.000 2.067 122 A HA 0.052 4.371 4.320 -0.000 0.000 0.219 122 A C 2.119 179.741 177.584 0.064 0.000 1.158 122 A CA 1.717 53.761 52.037 0.012 0.000 0.661 122 A CB -1.636 17.351 19.000 -0.022 0.000 0.801 122 A HN 0.874 nan 8.150 nan 0.000 0.452 123 T N 0.419 114.993 114.554 0.034 0.000 2.737 123 T HA -0.121 4.228 4.350 -0.000 0.000 0.265 123 T C 1.490 176.213 174.700 0.037 0.000 1.038 123 T CA 1.510 63.629 62.100 0.031 0.000 1.144 123 T CB -0.374 68.503 68.868 0.016 0.000 0.866 123 T HN 0.490 nan 8.240 nan 0.000 0.434 124 D N 0.676 121.099 120.400 0.038 0.000 2.104 124 D HA -0.077 4.562 4.640 -0.000 0.000 0.194 124 D C 1.717 178.044 176.300 0.045 0.000 0.994 124 D CA 0.873 54.891 54.000 0.031 0.000 0.830 124 D CB -0.503 40.306 40.800 0.016 0.000 0.959 124 D HN 0.332 nan 8.370 nan 0.000 0.452 125 F N 1.825 121.730 119.950 -0.074 0.000 2.269 125 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 125 F C 2.049 177.813 175.800 -0.060 0.000 1.082 125 F CA 1.140 59.089 58.000 -0.085 0.000 1.360 125 F CB 0.024 38.959 39.000 -0.108 0.000 1.041 125 F HN -0.078 nan 8.300 nan 0.000 0.512 126 E N -0.072 120.111 120.200 -0.028 0.000 2.268 126 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 126 E C 1.505 178.023 176.600 -0.137 0.000 0.995 126 E CA 0.842 57.190 56.400 -0.086 0.000 0.836 126 E CB -0.120 29.578 29.700 -0.004 0.000 0.763 126 E HN 0.452 nan 8.360 nan 0.000 0.491 127 K N 0.714 121.043 120.400 -0.118 0.000 2.505 127 K HA 0.071 4.390 4.320 -0.000 0.000 0.192 127 K C -0.283 176.241 176.600 -0.127 0.000 1.025 127 K CA 0.051 56.283 56.287 -0.091 0.000 1.086 127 K CB 0.590 33.063 32.500 -0.045 0.000 0.840 127 K HN -0.081 nan 8.250 nan 0.000 0.514 128 V N 2.175 121.941 119.914 -0.246 0.000 2.350 128 V HA 0.024 4.144 4.120 -0.000 0.000 0.276 128 V C -0.246 175.742 176.094 -0.177 0.000 1.028 128 V CA -1.000 61.157 62.300 -0.239 0.000 0.860 128 V CB 1.167 32.691 31.823 -0.499 0.000 0.990 128 V HN 0.118 nan 8.190 nan 0.000 0.453 129 D N 4.455 124.817 120.400 -0.063 0.000 2.367 129 D HA 0.100 4.739 4.640 -0.000 0.000 0.255 129 D C 1.085 177.360 176.300 -0.042 0.000 1.300 129 D CA 0.159 54.118 54.000 -0.068 0.000 0.959 129 D CB 0.561 41.315 40.800 -0.075 0.000 1.064 129 D HN 0.497 nan 8.370 nan 0.000 0.509 130 L N 2.676 123.836 121.223 -0.105 0.000 2.456 130 L HA -0.094 4.245 4.340 -0.000 0.000 0.224 130 L C 2.293 179.098 176.870 -0.109 0.000 1.148 130 L CA 1.118 55.885 54.840 -0.122 0.000 0.825 130 L CB -0.767 40.991 42.059 -0.501 0.000 0.937 130 L HN 0.493 nan 8.230 nan 0.000 0.450 131 T N -4.345 110.159 114.554 -0.083 0.000 3.072 131 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 131 T C 1.673 176.294 174.700 -0.131 0.000 1.127 131 T CA 0.395 62.478 62.100 -0.029 0.000 1.107 131 T CB -0.008 68.863 68.868 0.004 0.000 0.910 131 T HN 0.275 nan 8.240 nan 0.000 0.513 132 Q N 0.168 119.766 119.800 -0.336 0.000 2.389 132 Q HA 0.260 4.599 4.340 -0.000 0.000 0.204 132 Q C -0.336 175.249 176.000 -0.691 0.000 0.944 132 Q CA 0.431 55.859 55.803 -0.625 0.000 0.908 132 Q CB 0.055 28.185 28.738 -1.013 0.000 1.002 132 Q HN 0.641 nan 8.270 nan 0.000 0.493 133 F N 0.406 120.358 119.950 0.004 0.000 2.522 133 F HA 0.281 4.808 4.527 -0.000 0.000 0.324 133 F C 1.258 177.100 175.800 0.070 0.000 1.077 133 F CA -0.966 57.061 58.000 0.045 0.000 0.944 133 F CB 1.305 40.334 39.000 0.048 0.000 1.175 133 F HN -0.199 nan 8.300 nan 0.000 0.468 134 K N 0.632 121.215 120.400 0.304 0.000 2.348 134 K HA 0.098 4.417 4.320 -0.000 0.000 0.194 134 K C -0.388 176.402 176.600 0.318 0.000 1.052 134 K CA 0.182 56.618 56.287 0.247 0.000 1.004 134 K CB 1.169 33.791 32.500 0.204 0.000 0.873 134 K HN 0.578 nan 8.250 nan 0.000 0.523 135 W N 1.730 123.123 121.300 0.156 0.000 3.132 135 W HA 0.457 5.117 4.660 -0.000 0.000 0.337 135 W C -2.097 174.484 176.519 0.102 0.000 1.082 135 W CA -1.256 56.162 57.345 0.121 0.000 1.242 135 W CB 1.182 30.706 29.460 0.107 0.000 1.354 135 W HN -0.136 nan 8.180 nan 0.000 0.461 136 I N 5.594 126.239 120.570 0.125 0.000 2.362 136 I HA 0.139 4.308 4.170 -0.000 0.000 0.289 136 I C -0.545 175.697 176.117 0.208 0.000 0.994 136 I CA -0.762 60.616 61.300 0.130 0.000 1.158 136 I CB 1.826 39.821 38.000 -0.008 0.000 1.315 136 I HN 0.342 nan 8.210 nan 0.000 0.451 137 H N 7.067 126.272 119.070 0.224 0.000 2.466 137 H HA 0.624 5.180 4.556 -0.000 0.000 0.338 137 H C -1.237 174.126 175.328 0.058 0.000 1.091 137 H CA -0.407 55.779 56.048 0.229 0.000 1.207 137 H CB 1.336 31.286 29.762 0.314 0.000 1.466 137 H HN 0.448 nan 8.280 nan 0.000 0.493 138 I N 4.601 124.829 120.570 -0.570 0.000 2.410 138 I HA 0.140 4.310 4.170 -0.000 0.000 0.286 138 I C -0.113 175.710 176.117 -0.489 0.000 1.009 138 I CA -0.692 60.341 61.300 -0.444 0.000 1.111 138 I CB 1.604 39.408 38.000 -0.326 0.000 1.262 138 I HN 0.639 nan 8.210 nan 0.000 0.443 139 E N 5.543 125.567 120.200 -0.293 0.000 2.220 139 E HA 0.148 4.497 4.350 -0.000 0.000 0.272 139 E C 0.454 176.981 176.600 -0.121 0.000 1.099 139 E CA -0.389 55.929 56.400 -0.136 0.000 0.907 139 E CB 0.893 30.586 29.700 -0.012 0.000 1.022 139 E HN 0.807 nan 8.360 nan 0.000 0.428 140 G N 4.862 113.600 108.800 -0.103 0.000 2.363 140 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.285 140 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.285 140 G C 0.296 175.169 174.900 -0.046 0.000 1.084 140 G CA -0.064 44.986 45.100 -0.082 0.000 1.216 140 G HN 0.692 nan 8.290 nan 0.000 0.429 141 R N 1.917 122.383 120.500 -0.056 0.000 3.901 141 R HA 0.049 4.388 4.340 -0.000 0.000 0.145 141 R C 0.142 176.420 176.300 -0.036 0.000 1.166 141 R CA -0.090 55.988 56.100 -0.037 0.000 1.031 141 R CB 0.151 30.426 30.300 -0.041 0.000 1.380 141 R HN 0.548 nan 8.270 nan 0.000 0.464 142 N N 1.653 120.321 118.700 -0.055 0.000 2.868 142 N HA 0.145 4.885 4.740 -0.000 0.000 0.252 142 N C 0.324 175.797 175.510 -0.063 0.000 1.130 142 N CA 0.414 53.433 53.050 -0.051 0.000 1.026 142 N CB 1.355 39.809 38.487 -0.056 0.000 1.335 142 N HN 0.407 nan 8.380 nan 0.000 0.516 143 A N 2.547 125.343 122.820 -0.040 0.000 1.869 143 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 143 A C 2.230 179.779 177.584 -0.059 0.000 1.203 143 A CA 2.492 54.506 52.037 -0.038 0.000 0.638 143 A CB -1.129 17.881 19.000 0.016 0.000 0.831 143 A HN 0.733 nan 8.150 nan 0.000 0.450 144 S N -0.807 114.869 115.700 -0.041 0.000 2.442 144 S HA -0.129 4.341 4.470 -0.000 0.000 0.236 144 S C 1.536 176.090 174.600 -0.077 0.000 1.007 144 S CA 1.361 59.534 58.200 -0.046 0.000 0.965 144 S CB -0.229 62.957 63.200 -0.023 0.000 0.773 144 S HN 0.588 nan 8.310 nan 0.000 0.504 145 E N 1.395 121.541 120.200 -0.090 0.000 2.190 145 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 145 E C 2.255 178.750 176.600 -0.175 0.000 0.978 145 E CA 0.505 56.840 56.400 -0.109 0.000 0.839 145 E CB -0.320 29.327 29.700 -0.089 0.000 0.787 145 E HN 0.698 nan 8.360 nan 0.000 0.473 146 Q N 0.441 120.124 119.800 -0.195 0.000 2.170 146 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 146 Q C 2.264 178.056 176.000 -0.347 0.000 0.976 146 Q CA 1.006 56.644 55.803 -0.275 0.000 0.858 146 Q CB 0.068 28.670 28.738 -0.228 0.000 0.907 146 Q HN 0.068 nan 8.270 nan 0.000 0.433 147 V N 1.204 120.927 119.914 -0.318 0.000 2.427 147 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 147 V C 2.012 177.846 176.094 -0.434 0.000 1.051 147 V CA 1.708 63.710 62.300 -0.496 0.000 1.048 147 V CB -0.365 31.250 31.823 -0.347 0.000 0.666 147 V HN 0.294 nan 8.190 nan 0.000 0.456 148 K N -0.458 119.787 120.400 -0.258 0.000 2.063 148 K HA -0.180 4.139 4.320 -0.000 0.000 0.208 148 K C 2.171 178.664 176.600 -0.179 0.000 1.048 148 K CA 1.762 57.948 56.287 -0.169 0.000 0.928 148 K CB -0.282 32.158 32.500 -0.099 0.000 0.713 148 K HN 0.410 nan 8.250 nan 0.000 0.442 149 M N 0.633 120.057 119.600 -0.294 0.000 2.065 149 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 149 M C 2.204 178.296 176.300 -0.348 0.000 1.069 149 M CA 1.692 56.712 55.300 -0.466 0.000 1.110 149 M CB -0.547 31.418 32.600 -1.059 0.000 1.328 149 M HN 0.091 nan 8.290 nan 0.000 0.405 150 L N -0.158 120.822 121.223 -0.404 0.000 2.079 150 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 150 L C 2.626 179.404 176.870 -0.154 0.000 1.081 150 L CA 1.444 56.097 54.840 -0.311 0.000 0.752 150 L CB -0.703 41.068 42.059 -0.481 0.000 0.896 150 L HN 0.406 nan 8.230 nan 0.000 0.433 151 Q N -0.539 119.149 119.800 -0.186 0.000 2.124 151 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 151 Q C 2.327 178.349 176.000 0.037 0.000 0.977 151 Q CA 1.343 57.135 55.803 -0.019 0.000 0.850 151 Q CB -0.177 28.548 28.738 -0.022 0.000 0.901 151 Q HN 0.380 nan 8.270 nan 0.000 0.429 152 R N 0.852 121.377 120.500 0.042 0.000 2.096 152 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 152 R C 1.955 178.344 176.300 0.149 0.000 1.127 152 R CA 1.175 57.343 56.100 0.112 0.000 0.968 152 R CB -0.147 30.258 30.300 0.174 0.000 0.861 152 R HN 0.250 nan 8.270 nan 0.000 0.440 153 I N 0.843 121.499 120.570 0.144 0.000 2.286 153 I HA -0.215 3.954 4.170 -0.000 0.000 0.245 153 I C 1.613 177.812 176.117 0.137 0.000 1.104 153 I CA 1.153 62.537 61.300 0.139 0.000 1.397 153 I CB -0.368 37.686 38.000 0.090 0.000 1.072 153 I HN 0.098 nan 8.210 nan 0.000 0.417 154 D N 1.324 121.784 120.400 0.100 0.000 2.123 154 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 154 D C 2.276 178.630 176.300 0.089 0.000 0.992 154 D CA 1.610 55.666 54.000 0.094 0.000 0.833 154 D CB -0.189 40.678 40.800 0.111 0.000 0.954 154 D HN 0.348 nan 8.370 nan 0.000 0.455 155 A N 0.130 123.008 122.820 0.097 0.000 1.933 155 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 155 A C 2.086 179.723 177.584 0.089 0.000 1.175 155 A CA 1.605 53.690 52.037 0.081 0.000 0.628 155 A CB -0.767 18.280 19.000 0.078 0.000 0.814 155 A HN 0.391 nan 8.150 nan 0.000 0.444 156 H N 0.243 119.333 119.070 0.033 0.000 2.299 156 H HA -0.112 4.444 4.556 -0.000 0.000 0.302 156 H C 1.801 177.141 175.328 0.021 0.000 1.078 156 H CA 1.818 57.882 56.048 0.027 0.000 1.323 156 H CB -0.165 29.620 29.762 0.037 0.000 1.381 156 H HN 0.375 nan 8.280 nan 0.000 0.498 157 N N 0.149 118.907 118.700 0.096 0.000 2.137 157 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 157 N C 1.917 177.401 175.510 -0.044 0.000 1.017 157 N CA 1.831 54.894 53.050 0.021 0.000 0.859 157 N CB -0.848 37.675 38.487 0.060 0.000 1.002 157 N HN 0.411 nan 8.380 nan 0.000 0.428 158 T N 0.178 114.716 114.554 -0.025 0.000 2.699 158 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 158 T C 1.743 176.411 174.700 -0.053 0.000 1.036 158 T CA 1.208 63.291 62.100 -0.027 0.000 1.147 158 T CB -0.078 68.785 68.868 -0.008 0.000 0.862 158 T HN 0.285 nan 8.240 nan 0.000 0.446 159 R N 1.452 121.895 120.500 -0.095 0.000 2.391 159 R HA 0.305 4.645 4.340 -0.000 0.000 0.249 159 R C 0.409 176.631 176.300 -0.129 0.000 0.957 159 R CA -0.034 56.005 56.100 -0.102 0.000 1.093 159 R CB -0.008 30.230 30.300 -0.102 0.000 1.156 159 R HN 0.463 nan 8.270 nan 0.000 0.526 160 Q N 1.116 120.840 119.800 -0.127 0.000 2.356 160 Q HA 0.450 4.790 4.340 -0.000 0.000 0.270 160 Q C -2.686 173.284 176.000 -0.050 0.000 1.058 160 Q CA -2.223 53.518 55.803 -0.104 0.000 0.802 160 Q CB 1.104 29.758 28.738 -0.141 0.000 1.303 160 Q HN 0.107 nan 8.270 nan 0.000 0.444 161 P HA 0.199 nan 4.420 nan 0.000 0.271 161 P C -1.881 175.414 177.300 -0.008 0.000 1.233 161 P CA -1.042 62.048 63.100 -0.017 0.000 0.789 161 P CB 0.561 32.254 31.700 -0.013 0.000 0.951 162 P HA -0.182 nan 4.420 nan 0.000 0.215 162 P C 1.738 179.043 177.300 0.008 0.000 1.153 162 P CA 2.368 65.469 63.100 0.001 0.000 0.853 162 P CB -0.455 31.246 31.700 0.001 0.000 0.788 163 E N -0.583 119.621 120.200 0.007 0.000 2.058 163 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 163 E C 1.739 178.352 176.600 0.021 0.000 0.997 163 E CA 1.916 58.323 56.400 0.012 0.000 0.801 163 E CB -1.768 27.937 29.700 0.008 0.000 0.746 163 E HN 0.435 nan 8.360 nan 0.000 0.450 164 Q N -0.446 119.366 119.800 0.021 0.000 2.788 164 Q HA 0.621 4.961 4.340 -0.000 0.000 0.285 164 Q C 0.000 176.027 176.000 0.045 0.000 1.063 164 Q CA 0.077 55.901 55.803 0.035 0.000 0.958 164 Q CB -0.135 28.621 28.738 0.029 0.000 1.211 164 Q HN 0.919 nan 8.270 nan 0.000 0.478 165 K N 1.422 121.852 120.400 0.049 0.000 2.507 165 K HA 0.747 5.066 4.320 -0.000 0.000 0.251 165 K C -0.267 176.370 176.600 0.062 0.000 0.943 165 K CA -0.731 55.592 56.287 0.060 0.000 0.794 165 K CB 0.652 33.168 32.500 0.027 0.000 1.188 165 K HN 0.740 nan 8.250 nan 0.000 0.428 166 I N 3.440 124.070 120.570 0.101 0.000 2.906 166 I HA -0.038 4.131 4.170 -0.000 0.000 0.301 166 I C 0.837 176.908 176.117 -0.078 0.000 1.221 166 I CA 0.210 61.542 61.300 0.054 0.000 1.435 166 I CB 0.300 38.347 38.000 0.078 0.000 1.345 166 I HN 0.569 nan 8.210 nan 0.000 0.558 167 R N 5.459 125.835 120.500 -0.206 0.000 2.349 167 R HA 0.647 4.987 4.340 -0.000 0.000 0.299 167 R C -0.863 174.873 176.300 -0.940 0.000 1.027 167 R CA -0.738 55.029 56.100 -0.556 0.000 0.958 167 R CB 1.713 31.578 30.300 -0.724 0.000 1.047 167 R HN 0.370 nan 8.270 nan 0.000 0.468 168 V N 1.618 121.080 119.914 -0.753 0.000 2.680 168 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 168 V C -0.202 175.680 176.094 -0.353 0.000 1.052 168 V CA -0.638 61.343 62.300 -0.531 0.000 0.908 168 V CB 2.020 33.708 31.823 -0.225 0.000 1.001 168 V HN 1.016 nan 8.190 nan 0.000 0.431 169 S N 2.760 118.449 115.700 -0.019 0.000 2.599 169 S HA 0.926 5.396 4.470 -0.000 0.000 0.287 169 S C -1.219 173.491 174.600 0.183 0.000 1.105 169 S CA -0.733 57.647 58.200 0.300 0.000 0.899 169 S CB 2.166 65.909 63.200 0.905 0.000 1.100 169 S HN 0.493 nan 8.310 nan 0.000 0.482 170 V N 1.014 121.034 119.914 0.175 0.000 2.841 170 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 170 V C -0.755 175.420 176.094 0.135 0.000 1.090 170 V CA -0.640 61.650 62.300 -0.017 0.000 0.930 170 V CB 1.832 33.599 31.823 -0.093 0.000 1.014 170 V HN 1.037 nan 8.190 nan 0.000 0.425 171 E N 2.362 122.572 120.200 0.017 0.000 2.176 171 E HA 0.611 4.961 4.350 -0.000 0.000 0.267 171 E C -1.684 174.910 176.600 -0.011 0.000 0.893 171 E CA -0.496 55.978 56.400 0.122 0.000 0.761 171 E CB 2.007 31.802 29.700 0.158 0.000 1.133 171 E HN 0.479 nan 8.360 nan 0.000 0.409 172 V N 5.725 125.618 119.914 -0.035 0.000 2.257 172 V HA 0.159 4.279 4.120 -0.000 0.000 0.269 172 V C 0.642 176.745 176.094 0.014 0.000 1.040 172 V CA -0.336 61.919 62.300 -0.074 0.000 0.813 172 V CB 0.928 32.602 31.823 -0.249 0.000 1.065 172 V HN 0.810 nan 8.190 nan 0.000 0.457 173 E N 2.309 122.525 120.200 0.027 0.000 2.399 173 E HA 0.145 4.495 4.350 -0.000 0.000 0.205 173 E C 0.342 176.958 176.600 0.026 0.000 0.906 173 E CA 0.118 56.538 56.400 0.035 0.000 0.998 173 E CB 0.690 30.411 29.700 0.034 0.000 1.002 173 E HN 0.375 nan 8.360 nan 0.000 0.501 174 K N 1.866 122.282 120.400 0.027 0.000 2.143 174 K HA 0.309 4.629 4.320 -0.000 0.000 0.272 174 K C -2.434 174.176 176.600 0.016 0.000 1.001 174 K CA -2.319 53.978 56.287 0.015 0.000 0.915 174 K CB 0.988 33.496 32.500 0.014 0.000 1.047 174 K HN -0.054 nan 8.250 nan 0.000 0.458 175 P HA 0.201 nan 4.420 nan 0.000 0.238 175 P C -0.611 176.589 177.300 -0.167 0.000 1.794 175 P CA -0.130 62.848 63.100 -0.203 0.000 1.088 175 P CB 0.063 31.477 31.700 -0.476 0.000 1.923 176 R N 1.183 121.691 120.500 0.013 0.000 2.514 176 R HA 0.274 4.613 4.340 -0.000 0.000 0.296 176 R C 0.869 177.211 176.300 0.070 0.000 1.012 176 R CA -0.652 55.455 56.100 0.012 0.000 0.897 176 R CB 0.081 30.391 30.300 0.016 0.000 1.184 176 R HN 0.308 nan 8.270 nan 0.000 0.440 177 E N 1.567 121.694 120.200 -0.123 0.000 2.114 177 E HA -0.312 4.038 4.350 -0.000 0.000 0.199 177 E C 2.222 178.773 176.600 -0.082 0.000 1.008 177 E CA 2.632 58.776 56.400 -0.428 0.000 0.810 177 E CB 0.122 29.555 29.700 -0.445 0.000 0.739 177 E HN 0.916 nan 8.360 nan 0.000 0.456 178 E N 0.643 120.845 120.200 0.003 0.000 2.236 178 E HA -0.247 4.103 4.350 -0.000 0.000 0.205 178 E C 1.889 178.584 176.600 0.158 0.000 1.028 178 E CA 1.865 58.301 56.400 0.060 0.000 0.827 178 E CB -1.096 28.624 29.700 0.033 0.000 0.735 178 E HN 0.432 nan 8.360 nan 0.000 0.470 179 L N -1.468 119.915 121.223 0.266 0.000 2.418 179 L HA 0.114 4.454 4.340 -0.000 0.000 0.218 179 L C 2.322 179.458 176.870 0.444 0.000 1.125 179 L CA 0.257 55.265 54.840 0.280 0.000 0.835 179 L CB -0.127 42.060 42.059 0.213 0.000 0.953 179 L HN 0.200 nan 8.230 nan 0.000 0.454 180 F N 1.422 121.518 119.950 0.242 0.000 2.250 180 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 180 F C 2.714 178.738 175.800 0.373 0.000 1.077 180 F CA 1.311 59.530 58.000 0.366 0.000 1.348 180 F CB -0.845 38.251 39.000 0.160 0.000 1.040 180 F HN 0.324 nan 8.300 nan 0.000 0.509 181 Q N 0.219 120.267 119.800 0.413 0.000 2.046 181 Q HA -0.170 4.169 4.340 -0.000 0.000 0.200 181 Q C 2.126 178.332 176.000 0.343 0.000 0.975 181 Q CA 1.654 57.642 55.803 0.309 0.000 0.836 181 Q CB -1.082 27.789 28.738 0.222 0.000 0.896 181 Q HN 0.391 nan 8.270 nan 0.000 0.428 182 L N 0.131 121.516 121.223 0.271 0.000 2.197 182 L HA -0.213 4.126 4.340 -0.000 0.000 0.215 182 L C 2.324 179.311 176.870 0.194 0.000 1.095 182 L CA 1.306 56.264 54.840 0.197 0.000 0.764 182 L CB -0.649 41.414 42.059 0.006 0.000 0.897 182 L HN 0.143 nan 8.230 nan 0.000 0.436 183 F N 0.266 120.260 119.950 0.073 0.000 2.087 183 F HA -0.257 4.269 4.527 -0.000 0.000 0.299 183 F C 2.473 178.235 175.800 -0.064 0.000 1.100 183 F CA 1.632 59.626 58.000 -0.011 0.000 1.226 183 F CB -1.015 37.950 39.000 -0.058 0.000 0.983 183 F HN 0.103 nan 8.300 nan 0.000 0.479 184 G N -2.160 106.684 108.800 0.074 0.000 2.653 184 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.212 184 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.212 184 G C -0.309 174.300 174.900 -0.485 0.000 1.138 184 G CA 0.242 45.196 45.100 -0.244 0.000 0.782 184 G HN 0.291 nan 8.290 nan 0.000 0.535 185 Y N -0.927 119.361 120.300 -0.020 0.000 2.524 185 Y HA 0.575 5.125 4.550 -0.000 0.000 0.344 185 Y C 0.678 176.533 175.900 -0.074 0.000 1.012 185 Y CA -0.432 57.637 58.100 -0.052 0.000 1.068 185 Y CB 2.156 40.578 38.460 -0.063 0.000 1.249 185 Y HN 0.341 nan 8.280 nan 0.000 0.468 186 G N 1.951 110.789 108.800 0.063 0.000 2.785 186 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 186 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 186 G C -0.318 174.549 174.900 -0.055 0.000 1.155 186 G CA -0.410 44.676 45.100 -0.023 0.000 0.760 186 G HN 0.665 nan 8.290 nan 0.000 0.624 187 D N -0.796 119.543 120.400 -0.103 0.000 2.194 187 D HA 0.042 4.681 4.640 -0.000 0.000 0.204 187 D C 1.174 177.451 176.300 -0.038 0.000 0.964 187 D CA 1.519 55.467 54.000 -0.086 0.000 0.846 187 D CB 0.531 41.239 40.800 -0.153 0.000 0.962 187 D HN 0.316 nan 8.370 nan 0.000 0.490 188 V N 1.635 121.537 119.914 -0.020 0.000 2.483 188 V HA 0.246 4.366 4.120 -0.000 0.000 0.297 188 V C -0.215 175.844 176.094 -0.059 0.000 1.027 188 V CA -0.671 61.615 62.300 -0.024 0.000 0.855 188 V CB 2.592 34.476 31.823 0.102 0.000 0.995 188 V HN -0.245 nan 8.190 nan 0.000 0.424 189 V N 5.598 125.426 119.914 -0.143 0.000 2.325 189 V HA 0.443 4.563 4.120 -0.000 0.000 0.280 189 V C -0.470 175.551 176.094 -0.122 0.000 1.016 189 V CA -0.498 61.737 62.300 -0.108 0.000 0.818 189 V CB 0.886 32.641 31.823 -0.113 0.000 1.019 189 V HN 0.660 nan 8.190 nan 0.000 0.434 190 F N 3.574 123.575 119.950 0.086 0.000 2.467 190 F HA 0.454 4.981 4.527 -0.000 0.000 0.362 190 F C 0.350 176.175 175.800 0.041 0.000 1.090 190 F CA 0.002 58.083 58.000 0.134 0.000 1.202 190 F CB 1.272 40.400 39.000 0.213 0.000 1.113 190 F HN 0.280 nan 8.300 nan 0.000 0.541 191 V N 3.931 123.988 119.914 0.240 0.000 2.604 191 V HA 0.598 4.718 4.120 -0.000 0.000 0.305 191 V C -0.401 175.799 176.094 0.177 0.000 1.043 191 V CA -0.489 61.912 62.300 0.168 0.000 0.888 191 V CB 2.064 34.003 31.823 0.193 0.000 0.995 191 V HN 0.856 nan 8.190 nan 0.000 0.429 192 S N 5.213 120.985 115.700 0.119 0.000 2.687 192 S HA 0.386 4.856 4.470 -0.000 0.000 0.283 192 S C 1.059 175.655 174.600 -0.007 0.000 1.170 192 S CA -0.025 58.204 58.200 0.048 0.000 1.008 192 S CB 1.462 64.669 63.200 0.012 0.000 1.026 192 S HN 0.890 nan 8.310 nan 0.000 0.541 193 K N 0.461 120.749 120.400 -0.188 0.000 2.063 193 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 193 K C 0.877 177.296 176.600 -0.302 0.000 1.048 193 K CA 1.976 57.937 56.287 -0.542 0.000 0.928 193 K CB -0.548 31.389 32.500 -0.939 0.000 0.713 193 K HN 0.687 nan 8.250 nan 0.000 0.442 194 D N 0.237 120.536 120.400 -0.168 0.000 2.218 194 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 194 D C 1.834 178.158 176.300 0.040 0.000 0.976 194 D CA 0.865 54.827 54.000 -0.063 0.000 0.853 194 D CB 0.170 40.943 40.800 -0.045 0.000 0.939 194 D HN 0.088 nan 8.370 nan 0.000 0.481 195 V N 0.716 120.671 119.914 0.069 0.000 2.426 195 V HA -0.044 4.075 4.120 -0.000 0.000 0.242 195 V C 2.505 178.757 176.094 0.263 0.000 1.036 195 V CA 1.250 63.642 62.300 0.154 0.000 1.044 195 V CB -0.728 31.177 31.823 0.136 0.000 0.688 195 V HN 0.124 nan 8.190 nan 0.000 0.462 196 A N 0.338 123.318 122.820 0.266 0.000 1.892 196 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 196 A C 2.286 180.157 177.584 0.478 0.000 1.188 196 A CA 2.361 54.675 52.037 0.462 0.000 0.631 196 A CB -0.519 18.796 19.000 0.526 0.000 0.822 196 A HN 0.535 nan 8.150 nan 0.000 0.447 197 K N -1.780 118.801 120.400 0.301 0.000 2.097 197 K HA -0.170 4.149 4.320 -0.000 0.000 0.205 197 K C 2.026 178.730 176.600 0.174 0.000 1.050 197 K CA 1.494 57.921 56.287 0.234 0.000 0.938 197 K CB -0.318 32.260 32.500 0.130 0.000 0.718 197 K HN 0.804 nan 8.250 nan 0.000 0.442 198 H N 0.860 119.996 119.070 0.111 0.000 2.387 198 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 198 H C 1.494 176.870 175.328 0.081 0.000 1.099 198 H CA 1.365 57.469 56.048 0.092 0.000 1.315 198 H CB 0.025 29.856 29.762 0.116 0.000 1.380 198 H HN 0.040 nan 8.280 nan 0.000 0.513 199 L N -0.391 120.950 121.223 0.197 0.000 2.627 199 L HA 0.166 4.506 4.340 -0.000 0.000 0.233 199 L C 1.369 178.055 176.870 -0.306 0.000 1.144 199 L CA 0.509 55.370 54.840 0.036 0.000 0.892 199 L CB 0.221 42.412 42.059 0.220 0.000 1.039 199 L HN 0.704 nan 8.230 nan 0.000 0.442 200 G N -0.448 108.222 108.800 -0.216 0.000 2.130 200 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 200 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 200 G C -0.003 174.737 174.900 -0.266 0.000 0.999 200 G CA -0.578 44.371 45.100 -0.252 0.000 0.686 200 G HN 0.203 nan 8.290 nan 0.000 0.515 201 F N 0.147 120.177 119.950 0.133 0.000 2.408 201 F HA 0.608 5.135 4.527 -0.000 0.000 0.344 201 F C 1.467 177.388 175.800 0.203 0.000 1.112 201 F CA 0.255 58.342 58.000 0.146 0.000 1.096 201 F CB 1.464 40.568 39.000 0.173 0.000 1.129 201 F HN 0.207 nan 8.300 nan 0.000 0.486 202 Q N 2.012 121.987 119.800 0.292 0.000 2.089 202 Q HA 0.072 4.412 4.340 -0.000 0.000 0.195 202 Q C 0.939 176.979 176.000 0.067 0.000 0.963 202 Q CA 1.282 57.206 55.803 0.202 0.000 0.834 202 Q CB -0.307 28.489 28.738 0.098 0.000 0.906 202 Q HN 0.710 nan 8.270 nan 0.000 0.452 203 S N -2.638 112.936 115.700 -0.210 0.000 2.689 203 S HA 0.764 5.234 4.470 -0.000 0.000 0.306 203 S C 1.315 175.276 174.600 -1.065 0.000 1.104 203 S CA -0.223 57.523 58.200 -0.756 0.000 0.973 203 S CB 1.528 64.462 63.200 -0.444 0.000 1.121 203 S HN 0.779 nan 8.310 nan 0.000 0.523 204 A N 0.430 122.443 122.820 -1.345 0.000 1.969 204 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 204 A C 2.238 179.651 177.584 -0.285 0.000 1.169 204 A CA 1.815 53.477 52.037 -0.626 0.000 0.635 204 A CB -1.865 16.966 19.000 -0.283 0.000 0.810 204 A HN 1.159 nan 8.150 nan 0.000 0.445 205 E N -0.780 119.247 120.200 -0.287 0.000 2.017 205 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 205 E C 2.053 178.548 176.600 -0.176 0.000 0.997 205 E CA 2.359 58.652 56.400 -0.178 0.000 0.804 205 E CB -1.426 28.177 29.700 -0.162 0.000 0.757 205 E HN 0.898 nan 8.360 nan 0.000 0.448 206 E N 0.327 120.424 120.200 -0.171 0.000 2.204 206 E HA 0.184 4.534 4.350 -0.000 0.000 0.195 206 E C 2.429 178.776 176.600 -0.422 0.000 0.990 206 E CA 1.814 58.143 56.400 -0.118 0.000 0.821 206 E CB -0.875 28.864 29.700 0.066 0.000 0.750 206 E HN 0.873 nan 8.360 nan 0.000 0.477 207 A N 0.356 122.857 122.820 -0.531 0.000 1.902 207 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 207 A C 2.505 179.719 177.584 -0.617 0.000 1.181 207 A CA 1.471 52.939 52.037 -0.948 0.000 0.623 207 A CB -0.310 18.546 19.000 -0.240 0.000 0.818 207 A HN 0.470 nan 8.150 nan 0.000 0.443 208 L N -1.322 119.738 121.223 -0.272 0.000 2.072 208 L HA -0.127 4.212 4.340 -0.000 0.000 0.205 208 L C 2.874 179.690 176.870 -0.089 0.000 1.079 208 L CA 0.916 55.692 54.840 -0.107 0.000 0.752 208 L CB -0.528 41.514 42.059 -0.027 0.000 0.906 208 L HN 0.261 nan 8.230 nan 0.000 0.436 209 R N 0.388 120.812 120.500 -0.126 0.000 2.083 209 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 209 R C 2.269 178.549 176.300 -0.033 0.000 1.137 209 R CA 1.733 57.793 56.100 -0.066 0.000 0.951 209 R CB -1.160 29.105 30.300 -0.059 0.000 0.851 209 R HN 0.457 nan 8.270 nan 0.000 0.434 210 G N 0.631 109.368 108.800 -0.105 0.000 2.402 210 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 210 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 210 G C 1.526 176.439 174.900 0.021 0.000 1.162 210 G CA 0.242 45.367 45.100 0.042 0.000 0.777 210 G HN 0.213 nan 8.290 nan 0.000 0.539 211 L N -0.938 120.222 121.223 -0.106 0.000 2.492 211 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 211 L C 2.360 179.188 176.870 -0.070 0.000 1.132 211 L CA 0.023 54.791 54.840 -0.121 0.000 0.850 211 L CB -0.221 41.740 42.059 -0.163 0.000 0.966 211 L HN 0.260 nan 8.230 nan 0.000 0.454 212 Y N 1.260 121.515 120.300 -0.076 0.000 2.256 212 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 212 Y C 2.317 178.197 175.900 -0.034 0.000 1.155 212 Y CA 1.459 59.539 58.100 -0.034 0.000 1.203 212 Y CB -0.279 38.165 38.460 -0.026 0.000 0.980 212 Y HN 0.133 nan 8.280 nan 0.000 0.530 213 G N -0.195 108.631 108.800 0.043 0.000 2.527 213 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 213 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 213 G C 1.670 176.492 174.900 -0.130 0.000 1.117 213 G CA 0.672 45.761 45.100 -0.017 0.000 0.759 213 G HN 0.397 nan 8.290 nan 0.000 0.556 214 R N -0.420 119.958 120.500 -0.203 0.000 2.210 214 R HA 0.175 4.514 4.340 -0.000 0.000 0.203 214 R C 1.396 177.610 176.300 -0.143 0.000 1.010 214 R CA 0.299 56.270 56.100 -0.216 0.000 1.008 214 R CB 0.021 30.042 30.300 -0.464 0.000 0.923 214 R HN 0.408 nan 8.270 nan 0.000 0.469 215 V N 0.321 120.096 119.914 -0.232 0.000 3.441 215 V HA 0.250 4.370 4.120 -0.000 0.000 0.300 215 V C 0.318 176.267 176.094 -0.243 0.000 1.062 215 V CA -1.099 61.078 62.300 -0.205 0.000 1.064 215 V CB 0.706 32.349 31.823 -0.300 0.000 1.197 215 V HN 0.191 nan 8.190 nan 0.000 0.451 216 R N 0.486 120.868 120.500 -0.198 0.000 2.500 216 R HA 0.450 4.790 4.340 -0.000 0.000 0.277 216 R C 0.022 176.246 176.300 -0.126 0.000 1.026 216 R CA -0.827 55.175 56.100 -0.164 0.000 1.058 216 R CB 0.714 30.919 30.300 -0.159 0.000 1.078 216 R HN 0.795 nan 8.270 nan 0.000 0.509 217 K N 1.073 121.430 120.400 -0.072 0.000 2.530 217 K HA -0.065 4.254 4.320 -0.000 0.000 0.280 217 K C 0.456 177.066 176.600 0.016 0.000 1.004 217 K CA 1.636 57.920 56.287 -0.006 0.000 1.071 217 K CB -0.109 32.391 32.500 0.001 0.000 0.876 217 K HN 0.937 nan 8.250 nan 0.000 0.487 218 G N 1.798 110.647 108.800 0.081 0.000 2.148 218 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 218 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 218 G C 0.119 175.064 174.900 0.074 0.000 0.981 218 G CA 0.302 45.449 45.100 0.079 0.000 0.670 218 G HN 0.934 nan 8.290 nan 0.000 0.528 219 A N -1.098 121.764 122.820 0.070 0.000 2.246 219 A HA 0.856 5.175 4.320 -0.000 0.000 0.291 219 A C 0.173 177.836 177.584 0.132 0.000 1.103 219 A CA 0.108 52.170 52.037 0.043 0.000 0.844 219 A CB 1.432 20.409 19.000 -0.040 0.000 1.136 219 A HN 1.169 nan 8.150 nan 0.000 0.500 220 V N 0.871 120.834 119.914 0.080 0.000 2.407 220 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 220 V C -0.853 175.272 176.094 0.052 0.000 1.018 220 V CA -0.331 62.027 62.300 0.097 0.000 0.842 220 V CB 1.035 32.888 31.823 0.051 0.000 0.996 220 V HN 0.704 nan 8.190 nan 0.000 0.426 221 L N 7.027 128.330 121.223 0.132 0.000 2.257 221 L HA 0.629 4.969 4.340 -0.000 0.000 0.290 221 L C -0.303 176.611 176.870 0.072 0.000 1.044 221 L CA 0.355 55.257 54.840 0.103 0.000 0.810 221 L CB 1.375 43.561 42.059 0.212 0.000 1.193 221 L HN 0.455 nan 8.230 nan 0.000 0.425 222 V N 4.324 124.246 119.914 0.013 0.000 2.581 222 V HA 0.508 4.627 4.120 -0.000 0.000 0.303 222 V C -0.587 175.628 176.094 0.201 0.000 1.041 222 V CA -0.617 61.742 62.300 0.098 0.000 0.907 222 V CB 1.724 33.559 31.823 0.020 0.000 0.994 222 V HN 0.891 nan 8.190 nan 0.000 0.442 223 C N 4.691 124.124 119.300 0.223 0.000 2.522 223 C HA 0.807 5.267 4.460 -0.000 0.000 0.344 223 C C 0.261 175.319 174.990 0.113 0.000 1.104 223 C CA -0.458 58.681 59.018 0.202 0.000 1.317 223 C CB -0.085 27.790 27.740 0.225 0.000 1.896 223 C HN 1.100 nan 8.230 nan 0.000 0.443 224 A N 5.137 127.886 122.820 -0.119 0.000 2.309 224 A HA 0.704 5.023 4.320 -0.000 0.000 0.298 224 A C -0.356 177.210 177.584 -0.030 0.000 1.165 224 A CA -0.300 51.503 52.037 -0.390 0.000 0.821 224 A CB 0.497 18.793 19.000 -1.174 0.000 1.102 224 A HN 1.041 nan 8.150 nan 0.000 0.500 225 W N 2.767 123.970 121.300 -0.161 0.000 1.380 225 W HA 0.431 5.091 4.660 -0.000 0.000 0.298 225 W C 0.531 177.023 176.519 -0.046 0.000 0.837 225 W CA 0.088 57.395 57.345 -0.064 0.000 2.343 225 W CB 0.293 29.747 29.460 -0.010 0.000 2.070 225 W HN 1.335 nan 8.180 nan 0.000 0.500 226 A N 1.286 124.106 122.820 0.001 0.000 5.476 226 A HA -0.417 3.903 4.320 -0.000 0.000 0.327 226 A C 1.401 179.036 177.584 0.084 0.000 1.778 226 A CA 2.425 54.467 52.037 0.008 0.000 0.721 226 A CB -1.095 17.882 19.000 -0.037 0.000 1.388 226 A HN 0.421 nan 8.150 nan 0.000 0.397 227 E N 0.402 120.655 120.200 0.088 0.000 2.273 227 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 227 E C 1.399 178.063 176.600 0.107 0.000 1.002 227 E CA 1.557 58.007 56.400 0.083 0.000 0.828 227 E CB -0.191 29.550 29.700 0.069 0.000 0.747 227 E HN 0.669 nan 8.360 nan 0.000 0.491 228 E N -0.043 120.269 120.200 0.187 0.000 2.335 228 E HA 0.222 4.572 4.350 -0.000 0.000 0.191 228 E C 0.721 177.449 176.600 0.213 0.000 1.077 228 E CA 0.027 56.540 56.400 0.188 0.000 1.010 228 E CB 0.052 29.863 29.700 0.185 0.000 1.141 228 E HN 0.295 nan 8.360 nan 0.000 0.452 229 G N 1.394 110.272 108.800 0.131 0.000 2.564 229 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.273 229 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.273 229 G C -0.172 174.765 174.900 0.061 0.000 1.242 229 G CA -0.395 44.733 45.100 0.046 0.000 0.951 229 G HN 0.610 nan 8.290 nan 0.000 0.564 230 A N -0.647 122.168 122.820 -0.008 0.000 2.547 230 A HA 0.720 5.040 4.320 -0.000 0.000 0.297 230 A C -1.139 176.501 177.584 0.094 0.000 1.056 230 A CA 0.354 52.429 52.037 0.063 0.000 0.688 230 A CB 1.830 20.877 19.000 0.079 0.000 1.282 230 A HN 0.906 nan 8.150 nan 0.000 0.400 231 D N -0.145 120.353 120.400 0.163 0.000 2.423 231 D HA 0.837 5.477 4.640 -0.000 0.000 0.235 231 D C -0.213 176.179 176.300 0.152 0.000 1.011 231 D CA 0.252 54.351 54.000 0.166 0.000 0.963 231 D CB 2.010 42.902 40.800 0.153 0.000 1.349 231 D HN 0.977 nan 8.370 nan 0.000 0.508 232 A N 0.395 123.286 122.820 0.118 0.000 2.574 232 A HA 0.705 5.025 4.320 -0.000 0.000 0.297 232 A C -2.025 175.593 177.584 0.057 0.000 1.062 232 A CA -0.585 51.510 52.037 0.097 0.000 0.686 232 A CB 1.249 20.309 19.000 0.101 0.000 1.285 232 A HN 0.423 nan 8.150 nan 0.000 0.403 233 L N 1.478 122.734 121.223 0.054 0.000 2.439 233 L HA 0.788 5.128 4.340 -0.000 0.000 0.270 233 L C 0.303 177.186 176.870 0.021 0.000 0.972 233 L CA 0.376 55.211 54.840 -0.007 0.000 0.836 233 L CB 1.825 43.849 42.059 -0.058 0.000 1.255 233 L HN 1.079 nan 8.230 nan 0.000 0.404 234 G N 3.701 112.482 108.800 -0.031 0.000 2.753 234 G HA2 0.528 4.488 3.960 -0.000 0.000 0.285 234 G HA3 0.528 4.488 3.960 -0.000 0.000 0.285 234 G C -2.187 172.672 174.900 -0.068 0.000 1.344 234 G CA -0.774 44.344 45.100 0.031 0.000 1.050 234 G HN 0.495 nan 8.290 nan 0.000 0.532 235 P HA -0.122 nan 4.420 nan 0.000 0.215 235 P C 1.158 178.420 177.300 -0.063 0.000 1.153 235 P CA 1.776 64.896 63.100 0.033 0.000 0.853 235 P CB -0.018 31.727 31.700 0.075 0.000 0.788 236 D N -0.399 119.972 120.400 -0.047 0.000 2.182 236 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 236 D C 1.661 177.908 176.300 -0.087 0.000 0.986 236 D CA 1.817 55.786 54.000 -0.051 0.000 0.847 236 D CB -1.255 39.528 40.800 -0.029 0.000 0.942 236 D HN 0.366 nan 8.370 nan 0.000 0.467 237 G N -0.871 107.847 108.800 -0.136 0.000 2.176 237 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.232 237 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.232 237 G C 0.497 175.332 174.900 -0.108 0.000 0.986 237 G CA 0.560 45.561 45.100 -0.165 0.000 0.643 237 G HN 0.856 nan 8.290 nan 0.000 0.522 238 K N 0.229 120.586 120.400 -0.071 0.000 2.349 238 K HA 0.754 5.074 4.320 -0.000 0.000 0.288 238 K C 0.251 176.830 176.600 -0.035 0.000 1.058 238 K CA -0.045 56.216 56.287 -0.043 0.000 0.953 238 K CB 1.032 33.519 32.500 -0.022 0.000 0.997 238 K HN 1.166 nan 8.250 nan 0.000 0.477 239 L N 4.159 125.364 121.223 -0.030 0.000 2.385 239 L HA 0.317 4.657 4.340 -0.000 0.000 0.285 239 L C -0.478 176.409 176.870 0.029 0.000 1.125 239 L CA -0.372 54.461 54.840 -0.012 0.000 0.890 239 L CB -0.200 41.842 42.059 -0.027 0.000 1.251 239 L HN 0.651 nan 8.230 nan 0.000 0.445 240 L N 5.197 126.449 121.223 0.049 0.000 2.349 240 L HA 0.387 4.727 4.340 -0.000 0.000 0.275 240 L C -0.226 176.728 176.870 0.140 0.000 1.115 240 L CA -0.313 54.577 54.840 0.083 0.000 0.820 240 L CB 0.812 42.912 42.059 0.069 0.000 1.135 240 L HN 0.642 nan 8.230 nan 0.000 0.445 241 H N 1.693 120.789 119.070 0.044 0.000 2.834 241 H HA 0.689 5.245 4.556 -0.000 0.000 0.369 241 H C -1.211 174.166 175.328 0.081 0.000 1.174 241 H CA -0.567 55.513 56.048 0.053 0.000 1.165 241 H CB 2.172 31.943 29.762 0.015 0.000 1.820 241 H HN 0.504 nan 8.280 nan 0.000 0.558 242 S N 2.250 117.434 115.700 -0.860 0.000 2.548 242 S HA 0.290 4.759 4.470 -0.000 0.000 0.276 242 S C -1.415 172.781 174.600 -0.673 0.000 1.129 242 S CA -0.963 56.940 58.200 -0.494 0.000 0.931 242 S CB 1.046 64.215 63.200 -0.052 0.000 1.068 242 S HN 0.715 nan 8.310 nan 0.000 0.480 243 D N 2.396 122.616 120.400 -0.300 0.000 2.357 243 D HA 0.509 5.148 4.640 -0.000 0.000 0.242 243 D C 0.353 176.500 176.300 -0.254 0.000 1.153 243 D CA 0.230 54.110 54.000 -0.200 0.000 0.918 243 D CB 1.133 41.801 40.800 -0.219 0.000 1.181 243 D HN 0.730 nan 8.370 nan 0.000 0.435 244 A N 1.037 123.755 122.820 -0.170 0.000 2.327 244 A HA 0.442 4.762 4.320 -0.000 0.000 0.283 244 A C -0.666 176.788 177.584 -0.217 0.000 1.127 244 A CA -0.397 51.600 52.037 -0.067 0.000 0.810 244 A CB 0.061 19.073 19.000 0.021 0.000 1.066 244 A HN 0.418 nan 8.150 nan 0.000 0.492 245 F N 2.829 122.798 119.950 0.031 0.000 2.318 245 F HA 0.332 4.858 4.527 -0.000 0.000 0.356 245 F C -2.094 173.715 175.800 0.014 0.000 1.109 245 F CA -2.099 55.914 58.000 0.022 0.000 1.234 245 F CB 0.777 39.786 39.000 0.015 0.000 1.545 245 F HN 0.304 nan 8.300 nan 0.000 0.534 246 P HA 0.165 nan 4.420 nan 0.000 0.275 246 P C -2.289 175.054 177.300 0.072 0.000 1.228 246 P CA -1.086 62.058 63.100 0.074 0.000 0.786 246 P CB 0.077 31.800 31.700 0.037 0.000 0.927 247 P HA 0.135 nan 4.420 nan 0.000 0.272 247 P C -1.699 175.617 177.300 0.027 0.000 1.240 247 P CA -1.225 61.895 63.100 0.033 0.000 0.791 247 P CB -0.338 31.370 31.700 0.014 0.000 0.978 248 P HA -0.074 nan 4.420 nan 0.000 0.218 248 P C 0.399 177.706 177.300 0.011 0.000 1.148 248 P CA 1.402 64.512 63.100 0.017 0.000 0.822 248 P CB 0.545 32.253 31.700 0.013 0.000 0.784 249 R N -0.126 120.378 120.500 0.007 0.000 2.605 249 R HA 0.331 4.671 4.340 -0.000 0.000 0.291 249 R C -1.348 174.951 176.300 -0.002 0.000 1.226 249 R CA -0.508 55.594 56.100 0.002 0.000 0.981 249 R CB 1.540 31.840 30.300 0.000 0.000 1.215 249 R HN -0.291 nan 8.270 nan 0.000 0.428 250 V N 5.898 125.811 119.914 -0.002 0.000 2.458 250 V HA -0.021 4.098 4.120 -0.000 0.000 0.287 250 V C 1.284 177.371 176.094 -0.013 0.000 1.009 250 V CA 0.484 62.779 62.300 -0.008 0.000 1.091 250 V CB 0.875 32.694 31.823 -0.005 0.000 0.960 250 V HN 0.718 nan 8.190 nan 0.000 0.476 251 V N 0.390 120.291 119.914 -0.022 0.000 3.473 251 V HA 0.460 4.579 4.120 -0.000 0.000 0.253 251 V C 0.269 176.342 176.094 -0.035 0.000 1.340 251 V CA 0.469 62.754 62.300 -0.025 0.000 1.103 251 V CB 0.891 32.699 31.823 -0.025 0.000 0.881 251 V HN 0.746 nan 8.190 nan 0.000 0.451 252 D N 0.879 121.248 120.400 -0.052 0.000 2.478 252 D HA 0.355 4.995 4.640 -0.000 0.000 0.240 252 D C 0.718 176.968 176.300 -0.084 0.000 1.364 252 D CA 0.632 54.589 54.000 -0.072 0.000 0.987 252 D CB 1.892 42.630 40.800 -0.104 0.000 1.328 252 D HN 0.274 nan 8.370 nan 0.000 0.584 253 T N 1.010 115.527 114.554 -0.062 0.000 3.057 253 T HA 0.067 4.417 4.350 -0.000 0.000 0.254 253 T C 1.250 175.915 174.700 -0.057 0.000 1.094 253 T CA -0.284 61.783 62.100 -0.055 0.000 1.088 253 T CB -0.069 68.776 68.868 -0.038 0.000 0.934 253 T HN 0.254 nan 8.240 nan 0.000 0.497 254 L N 2.971 124.155 121.223 -0.065 0.000 2.791 254 L HA 0.416 4.756 4.340 -0.000 0.000 0.276 254 L C 1.194 178.037 176.870 -0.045 0.000 1.136 254 L CA 1.247 56.061 54.840 -0.044 0.000 1.008 254 L CB -1.007 41.029 42.059 -0.039 0.000 1.348 254 L HN 0.570 nan 8.230 nan 0.000 0.476 255 G N 2.698 111.521 108.800 0.038 0.000 2.159 255 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 255 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 255 G C 0.911 175.897 174.900 0.144 0.000 0.986 255 G CA 0.224 45.419 45.100 0.159 0.000 0.651 255 G HN 1.204 nan 8.290 nan 0.000 0.523 256 A N 0.304 123.152 122.820 0.047 0.000 1.933 256 A HA 0.312 4.631 4.320 -0.000 0.000 0.218 256 A C 2.730 180.370 177.584 0.093 0.000 1.175 256 A CA 2.395 54.464 52.037 0.052 0.000 0.628 256 A CB -0.882 18.123 19.000 0.009 0.000 0.814 256 A HN 1.593 nan 8.150 nan 0.000 0.444 257 G N -0.526 108.315 108.800 0.068 0.000 2.402 257 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 257 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 257 G C 1.097 176.057 174.900 0.101 0.000 1.162 257 G CA 1.047 46.194 45.100 0.079 0.000 0.777 257 G HN 0.453 nan 8.290 nan 0.000 0.539 258 D N 0.013 120.460 120.400 0.078 0.000 2.350 258 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 258 D C 2.340 178.649 176.300 0.014 0.000 0.968 258 D CA 0.888 54.906 54.000 0.030 0.000 0.894 258 D CB 0.127 40.959 40.800 0.053 0.000 0.909 258 D HN 0.248 nan 8.370 nan 0.000 0.520 259 T N -0.077 114.536 114.554 0.098 0.000 3.010 259 T HA -0.022 4.328 4.350 -0.000 0.000 0.252 259 T C 1.588 176.307 174.700 0.032 0.000 1.047 259 T CA -0.084 62.060 62.100 0.075 0.000 1.140 259 T CB -0.127 68.831 68.868 0.150 0.000 0.885 259 T HN 0.092 nan 8.240 nan 0.000 0.464 260 F N 3.736 123.661 119.950 -0.041 0.000 2.010 260 F HA -0.223 4.304 4.527 -0.000 0.000 0.296 260 F C 2.062 177.823 175.800 -0.066 0.000 1.146 260 F CA 1.533 59.523 58.000 -0.017 0.000 1.181 260 F CB -0.621 38.398 39.000 0.032 0.000 0.965 260 F HN -0.001 nan 8.300 nan 0.000 0.480 261 N N 1.124 119.730 118.700 -0.158 0.000 2.036 261 N HA -0.303 4.437 4.740 -0.000 0.000 0.199 261 N C 1.990 177.177 175.510 -0.538 0.000 1.036 261 N CA 2.098 54.705 53.050 -0.738 0.000 0.870 261 N CB -1.341 36.601 38.487 -0.909 0.000 1.055 261 N HN 0.491 nan 8.380 nan 0.000 0.436 262 A N 0.629 123.229 122.820 -0.367 0.000 1.917 262 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 262 A C 2.531 180.021 177.584 -0.156 0.000 1.182 262 A CA 2.201 54.075 52.037 -0.271 0.000 0.633 262 A CB -0.816 18.062 19.000 -0.203 0.000 0.819 262 A HN 0.356 nan 8.150 nan 0.000 0.448 263 S N -0.615 115.006 115.700 -0.131 0.000 2.368 263 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 263 S C 1.878 176.540 174.600 0.103 0.000 1.029 263 S CA 1.301 59.521 58.200 0.033 0.000 0.988 263 S CB -0.452 62.683 63.200 -0.108 0.000 0.838 263 S HN 0.348 nan 8.310 nan 0.000 0.462 264 V N 2.285 122.126 119.914 -0.122 0.000 2.295 264 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 264 V C 2.104 178.162 176.094 -0.061 0.000 1.049 264 V CA 1.537 63.795 62.300 -0.070 0.000 1.024 264 V CB -0.675 31.099 31.823 -0.080 0.000 0.648 264 V HN 0.434 nan 8.190 nan 0.000 0.447 265 I N -0.667 119.823 120.570 -0.134 0.000 2.118 265 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 265 I C 2.346 178.125 176.117 -0.564 0.000 1.070 265 I CA 2.228 63.201 61.300 -0.545 0.000 1.327 265 I CB -0.500 37.093 38.000 -0.679 0.000 1.034 265 I HN 0.354 nan 8.210 nan 0.000 0.405 266 F N 1.256 120.975 119.950 -0.385 0.000 2.043 266 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 266 F C 2.908 178.574 175.800 -0.224 0.000 1.121 266 F CA 2.145 59.988 58.000 -0.261 0.000 1.199 266 F CB -0.723 38.210 39.000 -0.112 0.000 0.968 266 F HN -0.011 nan 8.300 nan 0.000 0.478 267 S N 0.516 116.118 115.700 -0.164 0.000 2.368 267 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 267 S C 2.164 176.578 174.600 -0.311 0.000 1.044 267 S CA 2.076 60.094 58.200 -0.303 0.000 1.062 267 S CB -0.766 62.377 63.200 -0.095 0.000 0.931 267 S HN 0.462 nan 8.310 nan 0.000 0.440 268 L N 1.407 122.502 121.223 -0.214 0.000 2.017 268 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 268 L C 2.872 179.689 176.870 -0.088 0.000 1.073 268 L CA 1.608 56.388 54.840 -0.101 0.000 0.745 268 L CB -0.819 41.263 42.059 0.039 0.000 0.894 268 L HN 0.532 nan 8.230 nan 0.000 0.432 269 S N -1.092 114.462 115.700 -0.243 0.000 2.442 269 S HA -0.180 4.289 4.470 -0.000 0.000 0.236 269 S C 1.589 176.093 174.600 -0.160 0.000 1.007 269 S CA 0.776 58.921 58.200 -0.092 0.000 0.965 269 S CB -0.219 62.874 63.200 -0.178 0.000 0.773 269 S HN 0.415 nan 8.310 nan 0.000 0.504 270 Q N 0.891 120.485 119.800 -0.343 0.000 2.217 270 Q HA 0.300 4.640 4.340 -0.000 0.000 0.226 270 Q C 1.056 176.929 176.000 -0.212 0.000 0.875 270 Q CA 0.410 56.011 55.803 -0.337 0.000 0.974 270 Q CB -0.125 28.257 28.738 -0.593 0.000 1.079 270 Q HN 0.764 nan 8.270 nan 0.000 0.463 271 G N 2.061 110.786 108.800 -0.124 0.000 2.283 271 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 271 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 271 G C 0.205 175.060 174.900 -0.075 0.000 1.029 271 G CA 0.287 45.347 45.100 -0.067 0.000 0.840 271 G HN 0.184 nan 8.290 nan 0.000 0.505 272 R N -0.068 120.370 120.500 -0.104 0.000 2.541 272 R HA 0.658 4.998 4.340 -0.000 0.000 0.254 272 R C 0.949 177.225 176.300 -0.041 0.000 1.130 272 R CA 0.097 56.145 56.100 -0.088 0.000 1.152 272 R CB 0.426 30.646 30.300 -0.133 0.000 1.222 272 R HN 0.624 nan 8.270 nan 0.000 0.579 273 S N -1.123 114.563 115.700 -0.024 0.000 2.632 273 S HA 0.126 4.596 4.470 -0.000 0.000 0.271 273 S C 1.506 176.115 174.600 0.016 0.000 1.260 273 S CA -0.899 57.302 58.200 0.003 0.000 1.010 273 S CB 1.174 64.379 63.200 0.008 0.000 0.965 273 S HN 0.292 nan 8.310 nan 0.000 0.534 274 V N 1.341 121.273 119.914 0.031 0.000 2.324 274 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 274 V C 2.951 179.078 176.094 0.055 0.000 1.060 274 V CA 2.461 64.787 62.300 0.044 0.000 1.042 274 V CB -1.370 30.481 31.823 0.048 0.000 0.650 274 V HN 0.983 nan 8.190 nan 0.000 0.450 275 Q N 0.901 120.732 119.800 0.051 0.000 2.030 275 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 275 Q C 2.133 178.177 176.000 0.073 0.000 0.986 275 Q CA 2.528 58.369 55.803 0.063 0.000 0.843 275 Q CB -0.560 28.210 28.738 0.053 0.000 0.904 275 Q HN 0.670 nan 8.270 nan 0.000 0.420 276 E N -0.213 120.018 120.200 0.052 0.000 2.110 276 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 276 E C 1.723 178.368 176.600 0.075 0.000 0.988 276 E CA 1.576 58.008 56.400 0.053 0.000 0.804 276 E CB -0.747 28.955 29.700 0.003 0.000 0.745 276 E HN 0.403 nan 8.360 nan 0.000 0.458 277 A N 1.016 123.866 122.820 0.050 0.000 1.859 277 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 277 A C 2.397 180.047 177.584 0.110 0.000 1.198 277 A CA 1.868 53.943 52.037 0.064 0.000 0.629 277 A CB -1.076 17.939 19.000 0.025 0.000 0.830 277 A HN 0.363 nan 8.150 nan 0.000 0.446 278 L N -1.046 120.247 121.223 0.116 0.000 1.978 278 L HA -0.301 4.038 4.340 -0.000 0.000 0.218 278 L C 2.836 179.845 176.870 0.232 0.000 1.075 278 L CA 2.286 57.237 54.840 0.185 0.000 0.767 278 L CB -0.598 41.571 42.059 0.183 0.000 0.890 278 L HN 0.576 nan 8.230 nan 0.000 0.434 279 R N -0.368 120.264 120.500 0.219 0.000 2.096 279 R HA -0.271 4.069 4.340 -0.000 0.000 0.240 279 R C 2.359 178.771 176.300 0.186 0.000 1.139 279 R CA 2.112 58.376 56.100 0.273 0.000 0.952 279 R CB -0.573 29.875 30.300 0.246 0.000 0.854 279 R HN 0.211 nan 8.270 nan 0.000 0.436 280 F N 0.881 120.832 119.950 0.003 0.000 2.171 280 F HA 0.035 4.562 4.527 -0.000 0.000 0.300 280 F C 2.136 177.913 175.800 -0.037 0.000 1.090 280 F CA 1.832 59.802 58.000 -0.050 0.000 1.293 280 F CB -0.802 38.187 39.000 -0.019 0.000 1.013 280 F HN 0.188 nan 8.300 nan 0.000 0.486 281 G N -0.797 108.026 108.800 0.039 0.000 2.440 281 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.218 281 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.218 281 G C 1.764 176.770 174.900 0.177 0.000 1.154 281 G CA 1.177 46.242 45.100 -0.058 0.000 0.767 281 G HN 0.490 nan 8.290 nan 0.000 0.552 282 C N 0.007 119.470 119.300 0.273 0.000 2.466 282 C HA 0.020 4.480 4.460 -0.000 0.000 0.278 282 C C 2.934 178.035 174.990 0.186 0.000 1.288 282 C CA 0.813 60.045 59.018 0.356 0.000 1.722 282 C CB -0.903 27.154 27.740 0.527 0.000 2.017 282 C HN 0.522 nan 8.230 nan 0.000 0.488 283 Q N 0.394 120.036 119.800 -0.263 0.000 2.030 283 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 283 Q C 2.343 178.154 176.000 -0.314 0.000 0.986 283 Q CA 1.833 57.270 55.803 -0.609 0.000 0.843 283 Q CB -0.281 28.010 28.738 -0.744 0.000 0.904 283 Q HN 0.594 nan 8.270 nan 0.000 0.420 284 V N 0.696 120.385 119.914 -0.375 0.000 2.323 284 V HA -0.199 3.920 4.120 -0.000 0.000 0.244 284 V C 2.262 178.283 176.094 -0.122 0.000 1.041 284 V CA 1.595 63.706 62.300 -0.315 0.000 1.025 284 V CB -1.061 30.458 31.823 -0.508 0.000 0.656 284 V HN 0.379 nan 8.190 nan 0.000 0.451 285 A N 0.924 123.724 122.820 -0.033 0.000 1.883 285 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 285 A C 2.427 180.035 177.584 0.039 0.000 1.186 285 A CA 2.163 54.234 52.037 0.056 0.000 0.624 285 A CB -1.370 17.733 19.000 0.171 0.000 0.822 285 A HN 0.522 nan 8.150 nan 0.000 0.444 286 G N -0.457 108.381 108.800 0.063 0.000 2.459 286 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.217 286 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.217 286 G C 1.670 176.585 174.900 0.025 0.000 1.183 286 G CA 1.363 46.507 45.100 0.074 0.000 0.776 286 G HN 0.590 nan 8.290 nan 0.000 0.552 287 K N 0.517 120.912 120.400 -0.010 0.000 2.097 287 K HA -0.123 4.196 4.320 -0.000 0.000 0.206 287 K C 2.397 178.972 176.600 -0.041 0.000 1.049 287 K CA 1.568 57.838 56.287 -0.028 0.000 0.933 287 K CB -0.098 32.368 32.500 -0.057 0.000 0.717 287 K HN 0.232 nan 8.250 nan 0.000 0.442 288 K N 0.510 120.880 120.400 -0.050 0.000 2.281 288 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 288 K C 1.440 177.980 176.600 -0.099 0.000 1.046 288 K CA 1.720 57.958 56.287 -0.082 0.000 0.938 288 K CB -0.502 31.957 32.500 -0.067 0.000 0.737 288 K HN 0.243 nan 8.250 nan 0.000 0.458 289 C N -0.510 118.756 119.300 -0.056 0.000 2.468 289 C HA 0.190 4.649 4.460 -0.000 0.000 0.277 289 C C 2.246 177.210 174.990 -0.043 0.000 1.400 289 C CA 0.610 59.599 59.018 -0.049 0.000 1.770 289 C CB -0.958 26.771 27.740 -0.019 0.000 1.905 289 C HN 0.700 nan 8.230 nan 0.000 0.519 290 G N -0.532 108.247 108.800 -0.035 0.000 3.233 290 G HA2 0.396 4.356 3.960 -0.000 0.000 0.227 290 G HA3 0.396 4.356 3.960 -0.000 0.000 0.227 290 G C 0.173 175.049 174.900 -0.041 0.000 1.175 290 G CA 0.148 45.231 45.100 -0.028 0.000 0.781 290 G HN 0.432 nan 8.290 nan 0.000 0.542 291 L N -0.156 121.029 121.223 -0.064 0.000 2.386 291 L HA 0.398 4.737 4.340 -0.000 0.000 0.271 291 L C -0.599 176.210 176.870 -0.103 0.000 0.993 291 L CA -1.052 53.743 54.840 -0.075 0.000 0.819 291 L CB 2.631 44.644 42.059 -0.077 0.000 1.294 291 L HN -0.139 nan 8.230 nan 0.000 0.414 292 Q N 2.194 121.945 119.800 -0.080 0.000 2.423 292 Q HA 0.568 4.908 4.340 -0.000 0.000 0.235 292 Q C 0.073 176.011 176.000 -0.102 0.000 1.100 292 Q CA 0.780 56.531 55.803 -0.086 0.000 0.908 292 Q CB 0.635 29.343 28.738 -0.050 0.000 1.312 292 Q HN 0.773 nan 8.270 nan 0.000 0.497 293 G N 1.434 110.119 108.800 -0.191 0.000 2.422 293 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.607 293 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.607 293 G C -0.385 174.312 174.900 -0.339 0.000 1.270 293 G CA -0.480 44.490 45.100 -0.217 0.000 0.992 293 G HN 0.433 nan 8.290 nan 0.000 0.499 294 F N 0.722 120.659 119.950 -0.022 0.000 2.721 294 F HA 0.282 4.809 4.527 -0.000 0.000 0.301 294 F C 1.146 176.921 175.800 -0.042 0.000 1.096 294 F CA -0.059 57.919 58.000 -0.036 0.000 1.308 294 F CB 0.640 39.616 39.000 -0.040 0.000 1.086 294 F HN 0.181 nan 8.300 nan 0.000 0.587 295 D N 0.525 120.991 120.400 0.109 0.000 2.343 295 D HA 0.352 4.992 4.640 -0.000 0.000 0.255 295 D C 1.142 177.452 176.300 0.017 0.000 1.187 295 D CA 1.059 55.091 54.000 0.053 0.000 0.875 295 D CB 1.267 42.088 40.800 0.036 0.000 1.136 295 D HN 0.422 nan 8.370 nan 0.000 0.469 296 G N 2.435 111.240 108.800 0.007 0.000 2.184 296 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.206 296 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.206 296 G C 1.179 176.065 174.900 -0.024 0.000 0.995 296 G CA 0.208 45.302 45.100 -0.011 0.000 0.651 296 G HN 0.611 nan 8.290 nan 0.000 0.511 297 I N -0.570 119.988 120.570 -0.020 0.000 2.567 297 I HA 0.259 4.429 4.170 -0.000 0.000 0.257 297 I C 1.063 177.129 176.117 -0.085 0.000 1.184 297 I CA 1.256 62.528 61.300 -0.048 0.000 1.451 297 I CB -0.542 37.446 38.000 -0.021 0.000 1.089 297 I HN 0.413 nan 8.210 nan 0.000 0.441 298 V N 0.000 119.875 119.914 -0.065 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 298 V CA 0.000 62.265 62.300 -0.059 0.000 1.235 298 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556