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 1efp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVLVPVKRL IDYNVKARVK SDGSGVDLAN VKMSMNPFDE IAVEEAIRLK DATA SEQUENCE EKGQAEEIIA VSIGVKQAAE TLRTALAMGA DRAILVVAAD DVQQDIEPLA DATA SEQUENCE VAKILAAVAR AEGTELIIAG KQAIDNDMNA TGQMLAAILG WAQATFASKV DATA SEQUENCE EIEGAKAKVT REVDGGLQTI AVSLPAVVTA DLRLNEPRYA SLPNIMKAKK DATA SEQUENCE KPLDEKTAAD YGVDVAPRLE VVSVREPEGR KAGIKVGSVD ELVGKL 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 K N 1.525 121.931 120.400 0.012 0.000 2.156 2 K HA 0.730 5.050 4.320 0.000 0.000 0.271 2 K C -1.160 175.459 176.600 0.031 0.000 0.995 2 K CA -0.855 55.445 56.287 0.023 0.000 0.890 2 K CB 2.388 34.907 32.500 0.032 0.000 1.073 2 K HN 0.461 nan 8.250 nan 0.000 0.454 3 V N 4.025 123.957 119.914 0.031 0.000 2.459 3 V HA 0.252 4.372 4.120 0.000 0.000 0.295 3 V C -0.631 175.489 176.094 0.043 0.000 1.029 3 V CA -1.001 61.322 62.300 0.038 0.000 0.874 3 V CB 1.354 33.194 31.823 0.028 0.000 0.985 3 V HN 0.535 nan 8.190 nan 0.000 0.438 4 L N 6.294 127.551 121.223 0.057 0.000 2.325 4 L HA 0.708 5.048 4.340 0.000 0.000 0.279 4 L C -0.419 176.473 176.870 0.036 0.000 1.054 4 L CA 0.132 54.998 54.840 0.044 0.000 0.804 4 L CB 1.718 43.806 42.059 0.048 0.000 1.200 4 L HN 0.443 nan 8.230 nan 0.000 0.436 5 V N 6.171 126.101 119.914 0.025 0.000 2.445 5 V HA 0.395 4.515 4.120 0.000 0.000 0.283 5 V C -2.390 173.715 176.094 0.018 0.000 1.014 5 V CA -1.185 61.130 62.300 0.025 0.000 0.852 5 V CB 1.561 33.401 31.823 0.028 0.000 1.021 5 V HN 0.726 nan 8.190 nan 0.000 0.435 6 P HA 0.346 nan 4.420 nan 0.000 0.282 6 P C -0.692 176.621 177.300 0.020 0.000 1.274 6 P CA -0.075 63.028 63.100 0.005 0.000 0.770 6 P CB 1.201 32.896 31.700 -0.008 0.000 0.867 7 V N 0.951 120.878 119.914 0.022 0.000 2.823 7 V HA 0.673 4.793 4.120 0.000 0.000 0.312 7 V C -0.568 175.546 176.094 0.033 0.000 1.072 7 V CA -1.015 61.306 62.300 0.035 0.000 0.937 7 V CB 2.433 34.279 31.823 0.037 0.000 1.013 7 V HN 0.309 nan 8.190 nan 0.000 0.430 8 K N 2.412 122.838 120.400 0.044 0.000 2.318 8 K HA 0.607 4.927 4.320 0.000 0.000 0.249 8 K C -0.792 175.837 176.600 0.048 0.000 0.942 8 K CA -0.963 55.349 56.287 0.041 0.000 0.808 8 K CB 2.275 34.801 32.500 0.042 0.000 1.189 8 K HN 0.931 nan 8.250 nan 0.000 0.428 9 R N 5.641 126.166 120.500 0.041 0.000 2.229 9 R HA 0.422 4.762 4.340 0.000 0.000 0.332 9 R C -0.796 175.530 176.300 0.043 0.000 0.989 9 R CA -0.471 55.655 56.100 0.042 0.000 0.842 9 R CB 0.310 30.631 30.300 0.034 0.000 1.119 9 R HN 0.663 nan 8.270 nan 0.000 0.456 10 L N 2.021 123.276 121.223 0.053 0.000 2.502 10 L HA 0.563 4.903 4.340 0.000 0.000 0.253 10 L C -0.304 176.600 176.870 0.056 0.000 1.070 10 L CA -1.315 53.557 54.840 0.053 0.000 0.871 10 L CB 1.119 43.216 42.059 0.063 0.000 1.487 10 L HN 0.613 nan 8.230 nan 0.000 0.408 11 I N 1.459 122.059 120.570 0.050 0.000 2.993 11 I HA -0.115 4.055 4.170 0.000 0.000 0.301 11 I C 0.189 176.340 176.117 0.055 0.000 1.229 11 I CA 0.543 61.868 61.300 0.041 0.000 1.435 11 I CB 0.525 38.545 38.000 0.034 0.000 1.328 11 I HN 0.815 nan 8.210 nan 0.000 0.584 12 D N 5.186 125.597 120.400 0.019 0.000 2.450 12 D HA -0.083 4.557 4.640 0.000 0.000 0.247 12 D C 0.795 177.079 176.300 -0.027 0.000 1.162 12 D CA 0.214 54.207 54.000 -0.011 0.000 0.879 12 D CB 0.472 41.221 40.800 -0.085 0.000 1.163 12 D HN 0.416 nan 8.370 nan 0.000 0.472 13 Y N 2.434 122.737 120.300 0.005 0.000 2.446 13 Y HA -0.161 4.389 4.550 -0.000 0.000 0.287 13 Y C 0.862 176.762 175.900 -0.000 0.000 1.159 13 Y CA 1.166 59.269 58.100 0.005 0.000 1.297 13 Y CB -0.771 37.686 38.460 -0.004 0.000 0.974 13 Y HN 0.352 nan 8.280 nan 0.000 0.557 14 N N -0.147 118.206 118.700 -0.578 0.000 2.412 14 N HA 0.101 4.841 4.740 0.000 0.000 0.184 14 N C -0.731 174.675 175.510 -0.174 0.000 1.101 14 N CA 0.194 53.004 53.050 -0.400 0.000 0.881 14 N CB 0.438 38.626 38.487 -0.498 0.000 0.969 14 N HN 0.117 nan 8.380 nan 0.000 0.459 15 V N 1.620 121.461 119.914 -0.122 0.000 2.465 15 V HA 0.094 4.214 4.120 0.000 0.000 0.279 15 V C 0.424 176.502 176.094 -0.027 0.000 1.045 15 V CA -0.853 61.409 62.300 -0.064 0.000 0.938 15 V CB 1.382 33.176 31.823 -0.049 0.000 0.986 15 V HN 0.117 nan 8.190 nan 0.000 0.467 16 K N 4.404 124.792 120.400 -0.020 0.000 2.310 16 K HA 0.468 4.788 4.320 0.000 0.000 0.290 16 K C 0.294 176.894 176.600 -0.001 0.000 1.077 16 K CA -0.393 55.891 56.287 -0.005 0.000 0.922 16 K CB 0.610 33.106 32.500 -0.007 0.000 1.057 16 K HN 0.863 nan 8.250 nan 0.000 0.479 17 A N 5.108 127.932 122.820 0.007 0.000 2.548 17 A HA -0.009 4.311 4.320 0.000 0.000 0.247 17 A C 0.077 177.665 177.584 0.005 0.000 1.067 17 A CA 0.151 52.194 52.037 0.009 0.000 0.757 17 A CB 0.068 19.077 19.000 0.015 0.000 0.996 17 A HN 0.914 nan 8.150 nan 0.000 0.504 18 R N 2.744 123.246 120.500 0.004 0.000 2.312 18 R HA 0.512 4.852 4.340 0.000 0.000 0.311 18 R C -1.288 175.014 176.300 0.004 0.000 1.004 18 R CA -0.461 55.641 56.100 0.002 0.000 0.902 18 R CB 0.979 31.279 30.300 0.000 0.000 1.073 18 R HN 0.476 nan 8.270 nan 0.000 0.457 19 V N 5.356 125.272 119.914 0.004 0.000 2.407 19 V HA 0.210 4.330 4.120 0.000 0.000 0.278 19 V C 0.030 176.126 176.094 0.003 0.000 1.037 19 V CA -0.735 61.567 62.300 0.004 0.000 0.900 19 V CB 1.339 33.164 31.823 0.004 0.000 0.983 19 V HN 0.770 nan 8.190 nan 0.000 0.459 20 K N 2.542 122.943 120.400 0.003 0.000 2.448 20 K HA 0.081 4.401 4.320 0.000 0.000 0.278 20 K C 1.025 177.626 176.600 0.002 0.000 1.009 20 K CA 0.207 56.495 56.287 0.002 0.000 0.995 20 K CB 0.388 32.889 32.500 0.003 0.000 0.917 20 K HN 0.837 nan 8.250 nan 0.000 0.481 21 S N 1.833 117.534 115.700 0.002 0.000 3.110 21 S HA -0.034 4.436 4.470 0.000 0.000 0.253 21 S C -0.044 174.557 174.600 0.001 0.000 1.074 21 S CA 0.114 58.315 58.200 0.001 0.000 1.201 21 S CB -0.605 62.596 63.200 0.001 0.000 0.889 21 S HN 0.732 nan 8.310 nan 0.000 0.490 22 D N -1.628 118.773 120.400 0.002 0.000 3.091 22 D HA 0.119 4.759 4.640 0.000 0.000 0.306 22 D C 0.819 177.120 176.300 0.002 0.000 1.660 22 D CA -0.182 53.819 54.000 0.002 0.000 0.795 22 D CB -0.685 40.116 40.800 0.002 0.000 1.331 22 D HN 0.409 nan 8.370 nan 0.000 0.490 23 G N 1.117 109.918 108.800 0.002 0.000 2.352 23 G HA2 -0.420 3.540 3.960 0.000 0.000 0.295 23 G HA3 -0.420 3.540 3.960 0.000 0.000 0.295 23 G C 1.093 175.995 174.900 0.003 0.000 0.991 23 G CA 1.151 46.252 45.100 0.003 0.000 0.796 23 G HN 0.401 nan 8.290 nan 0.000 0.511 24 S N -0.723 114.979 115.700 0.003 0.000 2.357 24 S HA 0.415 4.885 4.470 0.000 0.000 0.221 24 S C 1.423 176.026 174.600 0.004 0.000 1.031 24 S CA 1.589 59.791 58.200 0.003 0.000 0.982 24 S CB 0.087 63.289 63.200 0.003 0.000 0.853 24 S HN 2.001 nan 8.310 nan 0.000 0.458 25 G N -0.281 108.522 108.800 0.004 0.000 2.313 25 G HA2 0.334 4.294 3.960 0.000 0.000 0.296 25 G HA3 0.334 4.294 3.960 0.000 0.000 0.296 25 G C -1.471 173.433 174.900 0.006 0.000 1.356 25 G CA -0.934 44.169 45.100 0.006 0.000 0.833 25 G HN 0.097 nan 8.290 nan 0.000 0.552 26 V N 0.835 120.754 119.914 0.008 0.000 2.529 26 V HA 0.222 4.342 4.120 0.000 0.000 0.292 26 V C 0.613 176.711 176.094 0.007 0.000 1.028 26 V CA 0.382 62.687 62.300 0.008 0.000 1.074 26 V CB 1.346 33.175 31.823 0.011 0.000 0.958 26 V HN 0.734 nan 8.190 nan 0.000 0.481 27 D N 4.995 125.399 120.400 0.005 0.000 2.489 27 D HA 0.060 4.700 4.640 0.000 0.000 0.237 27 D C 0.763 177.066 176.300 0.005 0.000 1.212 27 D CA -0.172 53.830 54.000 0.004 0.000 1.058 27 D CB 0.301 41.103 40.800 0.003 0.000 1.098 27 D HN 0.286 nan 8.370 nan 0.000 0.509 28 L N 2.766 123.993 121.223 0.006 0.000 2.591 28 L HA 0.184 4.524 4.340 0.000 0.000 0.228 28 L C 2.306 179.180 176.870 0.006 0.000 1.133 28 L CA 0.466 55.310 54.840 0.007 0.000 0.880 28 L CB -1.662 40.404 42.059 0.011 0.000 1.033 28 L HN 0.456 nan 8.230 nan 0.000 0.450 29 A N 2.197 125.019 122.820 0.005 0.000 1.893 29 A HA -0.260 4.060 4.320 0.000 0.000 0.222 29 A C 1.357 178.943 177.584 0.003 0.000 1.309 29 A CA 2.564 54.604 52.037 0.004 0.000 0.681 29 A CB -0.746 18.256 19.000 0.003 0.000 0.842 29 A HN 0.657 nan 8.150 nan 0.000 0.468 30 N N -1.367 117.334 118.700 0.001 0.000 2.644 30 N HA 0.354 5.094 4.740 0.000 0.000 0.313 30 N C -0.647 174.861 175.510 -0.003 0.000 1.863 30 N CA 0.246 53.295 53.050 -0.000 0.000 0.918 30 N CB -0.069 38.418 38.487 -0.001 0.000 1.320 30 N HN 0.613 nan 8.380 nan 0.000 0.490 31 V N -2.811 117.103 119.914 -0.001 0.000 2.881 31 V HA 0.574 4.694 4.120 0.000 0.000 0.316 31 V C 0.301 176.393 176.094 -0.004 0.000 1.070 31 V CA -1.266 61.031 62.300 -0.005 0.000 0.976 31 V CB 1.840 33.661 31.823 -0.004 0.000 1.038 31 V HN 0.212 nan 8.190 nan 0.000 0.446 32 K N 3.325 123.719 120.400 -0.010 0.000 2.383 32 K HA 0.350 4.670 4.320 0.000 0.000 0.286 32 K C -0.368 176.232 176.600 0.000 0.000 1.051 32 K CA -0.439 55.843 56.287 -0.009 0.000 0.974 32 K CB 0.530 33.017 32.500 -0.021 0.000 0.968 32 K HN 0.724 nan 8.250 nan 0.000 0.475 33 M N 1.804 121.410 119.600 0.010 0.000 2.471 33 M HA 0.378 4.858 4.480 0.000 0.000 0.309 33 M C -0.288 176.030 176.300 0.029 0.000 1.186 33 M CA -0.471 54.843 55.300 0.022 0.000 1.008 33 M CB 1.502 34.116 32.600 0.024 0.000 1.551 33 M HN 0.679 nan 8.290 nan 0.000 0.477 34 S N 0.069 115.796 115.700 0.046 0.000 2.683 34 S HA 0.518 4.988 4.470 0.000 0.000 0.270 34 S C -1.143 173.498 174.600 0.068 0.000 1.168 34 S CA -0.883 57.352 58.200 0.057 0.000 0.824 34 S CB 1.962 65.206 63.200 0.072 0.000 1.157 34 S HN 0.761 nan 8.310 nan 0.000 0.484 35 M N 2.383 122.025 119.600 0.071 0.000 2.211 35 M HA 0.345 4.825 4.480 0.000 0.000 0.356 35 M C -0.150 176.199 176.300 0.081 0.000 1.216 35 M CA -0.324 55.017 55.300 0.068 0.000 1.134 35 M CB 0.298 32.934 32.600 0.059 0.000 1.564 35 M HN 0.733 nan 8.290 nan 0.000 0.463 36 N N 6.117 124.869 118.700 0.087 0.000 2.365 36 N HA 0.027 4.767 4.740 0.000 0.000 0.265 36 N C -2.161 173.394 175.510 0.076 0.000 1.288 36 N CA -0.731 52.386 53.050 0.112 0.000 0.869 36 N CB 0.741 39.312 38.487 0.141 0.000 1.071 36 N HN 0.371 nan 8.380 nan 0.000 0.480 37 P HA -0.180 nan 4.420 nan 0.000 0.216 37 P C 0.622 177.797 177.300 -0.208 0.000 1.154 37 P CA 1.519 64.499 63.100 -0.201 0.000 0.865 37 P CB -0.026 31.392 31.700 -0.471 0.000 0.789 38 F N -0.548 119.382 119.950 -0.033 0.000 2.293 38 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 38 F C 1.964 177.765 175.800 0.001 0.000 1.086 38 F CA 1.184 59.177 58.000 -0.013 0.000 1.375 38 F CB -0.865 38.137 39.000 0.002 0.000 1.045 38 F HN -0.082 nan 8.300 nan 0.000 0.516 39 D N 0.203 120.708 120.400 0.174 0.000 2.149 39 D HA -0.124 4.516 4.640 0.000 0.000 0.201 39 D C 2.029 178.369 176.300 0.067 0.000 0.972 39 D CA 0.948 55.013 54.000 0.108 0.000 0.835 39 D CB -0.374 40.480 40.800 0.089 0.000 0.966 39 D HN 0.376 nan 8.370 nan 0.000 0.476 40 E N 0.411 120.637 120.200 0.042 0.000 2.085 40 E HA -0.136 4.214 4.350 0.000 0.000 0.194 40 E C 2.192 178.805 176.600 0.021 0.000 0.994 40 E CA 0.465 56.880 56.400 0.025 0.000 0.801 40 E CB 0.080 29.782 29.700 0.004 0.000 0.743 40 E HN 0.244 nan 8.360 nan 0.000 0.453 41 I N 1.241 121.821 120.570 0.016 0.000 2.163 41 I HA -0.263 3.907 4.170 0.000 0.000 0.243 41 I C 2.597 178.740 176.117 0.044 0.000 1.085 41 I CA 1.173 62.486 61.300 0.022 0.000 1.347 41 I CB -1.427 36.592 38.000 0.032 0.000 1.044 41 I HN 0.028 nan 8.210 nan 0.000 0.408 42 A N 1.027 123.886 122.820 0.064 0.000 1.859 42 A HA -0.192 4.128 4.320 0.000 0.000 0.217 42 A C 2.557 180.166 177.584 0.042 0.000 1.198 42 A CA 2.427 54.499 52.037 0.059 0.000 0.629 42 A CB -1.155 17.885 19.000 0.067 0.000 0.830 42 A HN 0.235 nan 8.150 nan 0.000 0.446 43 V N 0.214 120.151 119.914 0.038 0.000 2.231 43 V HA -0.329 3.791 4.120 0.000 0.000 0.248 43 V C 2.634 178.742 176.094 0.024 0.000 1.054 43 V CA 2.700 65.018 62.300 0.029 0.000 1.015 43 V CB -0.983 30.857 31.823 0.028 0.000 0.638 43 V HN 0.777 nan 8.190 nan 0.000 0.444 44 E N 0.530 120.744 120.200 0.023 0.000 2.114 44 E HA -0.305 4.045 4.350 0.000 0.000 0.199 44 E C 2.014 178.625 176.600 0.017 0.000 1.008 44 E CA 2.198 58.609 56.400 0.018 0.000 0.810 44 E CB -0.378 29.332 29.700 0.016 0.000 0.739 44 E HN 0.638 nan 8.360 nan 0.000 0.456 45 E N -0.224 119.989 120.200 0.022 0.000 2.047 45 E HA -0.069 4.281 4.350 0.000 0.000 0.191 45 E C 1.890 178.500 176.600 0.018 0.000 0.987 45 E CA 1.583 57.995 56.400 0.021 0.000 0.799 45 E CB -0.685 29.031 29.700 0.027 0.000 0.752 45 E HN 0.329 nan 8.360 nan 0.000 0.449 46 A N 0.797 123.630 122.820 0.020 0.000 1.883 46 A HA -0.201 4.119 4.320 0.000 0.000 0.217 46 A C 2.385 179.977 177.584 0.013 0.000 1.186 46 A CA 1.818 53.866 52.037 0.018 0.000 0.624 46 A CB -0.901 18.112 19.000 0.022 0.000 0.822 46 A HN 0.377 nan 8.150 nan 0.000 0.444 47 I N -0.900 119.677 120.570 0.012 0.000 2.163 47 I HA -0.305 3.865 4.170 0.000 0.000 0.243 47 I C 2.758 178.879 176.117 0.006 0.000 1.085 47 I CA 1.575 62.879 61.300 0.007 0.000 1.347 47 I CB -0.414 37.589 38.000 0.005 0.000 1.044 47 I HN 0.318 nan 8.210 nan 0.000 0.408 48 R N 0.545 121.049 120.500 0.007 0.000 2.127 48 R HA -0.147 4.193 4.340 0.000 0.000 0.238 48 R C 2.285 178.588 176.300 0.004 0.000 1.134 48 R CA 1.207 57.311 56.100 0.006 0.000 0.975 48 R CB -0.367 29.938 30.300 0.007 0.000 0.865 48 R HN 0.409 nan 8.270 nan 0.000 0.447 49 L N 0.558 121.785 121.223 0.005 0.000 2.093 49 L HA -0.153 4.187 4.340 0.000 0.000 0.208 49 L C 2.606 179.476 176.870 0.001 0.000 1.085 49 L CA 1.252 56.094 54.840 0.003 0.000 0.755 49 L CB -0.364 41.698 42.059 0.004 0.000 0.904 49 L HN 0.179 nan 8.230 nan 0.000 0.435 50 K N 0.765 121.166 120.400 0.003 0.000 2.097 50 K HA -0.158 4.162 4.320 0.000 0.000 0.205 50 K C 1.610 178.210 176.600 -0.000 0.000 1.050 50 K CA 1.123 57.411 56.287 0.001 0.000 0.938 50 K CB 0.104 32.605 32.500 0.003 0.000 0.718 50 K HN 0.304 nan 8.250 nan 0.000 0.442 51 E N 0.136 120.336 120.200 -0.000 0.000 2.515 51 E HA -0.106 4.244 4.350 0.000 0.000 0.201 51 E C 0.488 177.087 176.600 -0.001 0.000 1.071 51 E CA 0.617 57.017 56.400 -0.001 0.000 0.880 51 E CB 0.229 29.928 29.700 -0.001 0.000 0.828 51 E HN 0.247 nan 8.360 nan 0.000 0.540 52 K N -0.707 119.692 120.400 -0.001 0.000 2.469 52 K HA 0.161 4.481 4.320 0.000 0.000 0.204 52 K C 0.534 177.132 176.600 -0.003 0.000 1.047 52 K CA 0.273 56.559 56.287 -0.002 0.000 1.072 52 K CB 1.512 34.011 32.500 -0.002 0.000 0.863 52 K HN 0.122 nan 8.250 nan 0.000 0.530 53 G N 2.401 111.199 108.800 -0.003 0.000 2.246 53 G HA2 -0.273 3.687 3.960 0.000 0.000 0.273 53 G HA3 -0.273 3.687 3.960 0.000 0.000 0.273 53 G C 0.589 175.486 174.900 -0.006 0.000 1.055 53 G CA 0.349 45.447 45.100 -0.004 0.000 0.851 53 G HN 0.282 nan 8.290 nan 0.000 0.500 54 Q N -1.015 118.782 119.800 -0.005 0.000 2.387 54 Q HA 0.428 4.768 4.340 0.000 0.000 0.208 54 Q C 1.453 177.449 176.000 -0.007 0.000 0.935 54 Q CA 1.182 56.980 55.803 -0.008 0.000 0.891 54 Q CB 0.381 29.114 28.738 -0.008 0.000 1.007 54 Q HN 1.061 nan 8.270 nan 0.000 0.548 55 A N 1.076 123.894 122.820 -0.003 0.000 2.324 55 A HA 0.355 4.675 4.320 0.000 0.000 0.330 55 A C 0.486 178.071 177.584 0.001 0.000 1.165 55 A CA -0.286 51.751 52.037 -0.001 0.000 0.813 55 A CB 1.497 20.499 19.000 0.004 0.000 1.197 55 A HN 0.080 nan 8.150 nan 0.000 0.484 56 E N 1.427 121.628 120.200 0.003 0.000 2.132 56 E HA 0.095 4.445 4.350 0.000 0.000 0.193 56 E C 0.505 177.108 176.600 0.006 0.000 0.951 56 E CA 1.269 57.671 56.400 0.003 0.000 0.843 56 E CB 0.115 29.817 29.700 0.003 0.000 0.807 56 E HN 0.708 nan 8.360 nan 0.000 0.467 57 E N -0.523 119.683 120.200 0.010 0.000 2.336 57 E HA 0.551 4.901 4.350 0.000 0.000 0.267 57 E C -1.089 175.521 176.600 0.016 0.000 0.906 57 E CA -0.765 55.642 56.400 0.013 0.000 0.781 57 E CB 1.393 31.103 29.700 0.015 0.000 1.261 57 E HN 0.142 nan 8.360 nan 0.000 0.436 58 I N 3.756 124.335 120.570 0.016 0.000 2.497 58 I HA 0.285 4.455 4.170 0.000 0.000 0.284 58 I C -1.146 174.983 176.117 0.021 0.000 1.060 58 I CA -0.694 60.618 61.300 0.019 0.000 1.071 58 I CB 1.366 39.375 38.000 0.016 0.000 1.216 58 I HN 0.406 nan 8.210 nan 0.000 0.442 59 I N 5.518 126.103 120.570 0.024 0.000 2.392 59 I HA 0.591 4.761 4.170 0.000 0.000 0.295 59 I C 0.399 176.529 176.117 0.022 0.000 0.985 59 I CA -0.148 61.167 61.300 0.024 0.000 1.221 59 I CB 1.754 39.771 38.000 0.028 0.000 1.366 59 I HN 0.559 nan 8.210 nan 0.000 0.467 60 A N 5.923 128.755 122.820 0.021 0.000 2.303 60 A HA 0.798 5.118 4.320 0.000 0.000 0.320 60 A C -0.863 176.730 177.584 0.016 0.000 1.192 60 A CA -0.653 51.395 52.037 0.019 0.000 0.821 60 A CB 1.379 20.392 19.000 0.021 0.000 1.188 60 A HN 0.575 nan 8.150 nan 0.000 0.492 61 V N 2.187 122.106 119.914 0.009 0.000 2.769 61 V HA 0.901 5.021 4.120 0.000 0.000 0.312 61 V C -0.351 175.743 176.094 0.001 0.000 1.061 61 V CA -0.068 62.232 62.300 0.001 0.000 0.931 61 V CB 2.211 34.020 31.823 -0.024 0.000 1.010 61 V HN 1.185 nan 8.190 nan 0.000 0.433 62 S N 5.261 120.963 115.700 0.004 0.000 2.536 62 S HA 0.745 5.215 4.470 0.000 0.000 0.271 62 S C -1.324 173.280 174.600 0.005 0.000 1.134 62 S CA -0.609 57.595 58.200 0.007 0.000 0.897 62 S CB 1.351 64.562 63.200 0.017 0.000 1.094 62 S HN 0.687 nan 8.310 nan 0.000 0.473 63 I N 3.319 123.890 120.570 0.002 0.000 2.509 63 I HA 0.783 4.953 4.170 0.000 0.000 0.293 63 I C 0.832 176.955 176.117 0.010 0.000 1.020 63 I CA -0.407 60.895 61.300 0.003 0.000 1.088 63 I CB 1.837 39.830 38.000 -0.013 0.000 1.267 63 I HN 0.932 nan 8.210 nan 0.000 0.430 64 G N 4.374 113.183 108.800 0.016 0.000 2.451 64 G HA2 0.178 4.138 3.960 0.000 0.000 0.083 64 G HA3 0.178 4.138 3.960 0.000 0.000 0.083 64 G C -0.847 174.064 174.900 0.018 0.000 1.107 64 G CA -0.034 45.075 45.100 0.016 0.000 1.117 64 G HN 0.668 nan 8.290 nan 0.000 0.454 65 V N -1.189 118.736 119.914 0.018 0.000 3.096 65 V HA 0.703 4.823 4.120 0.000 0.000 0.319 65 V C 1.659 177.764 176.094 0.019 0.000 1.082 65 V CA -0.073 62.238 62.300 0.017 0.000 1.022 65 V CB 1.530 33.362 31.823 0.015 0.000 1.103 65 V HN 0.639 nan 8.190 nan 0.000 0.455 66 K N 0.453 120.863 120.400 0.017 0.000 2.059 66 K HA -0.247 4.073 4.320 0.000 0.000 0.212 66 K C 2.013 178.624 176.600 0.018 0.000 1.050 66 K CA 2.339 58.636 56.287 0.017 0.000 0.927 66 K CB -0.433 32.076 32.500 0.015 0.000 0.714 66 K HN 0.874 nan 8.250 nan 0.000 0.447 67 Q N -0.116 119.694 119.800 0.017 0.000 2.368 67 Q HA -0.073 4.267 4.340 0.000 0.000 0.210 67 Q C 1.789 177.801 176.000 0.020 0.000 0.982 67 Q CA 1.278 57.092 55.803 0.018 0.000 0.884 67 Q CB -0.426 28.322 28.738 0.016 0.000 0.933 67 Q HN 0.369 nan 8.270 nan 0.000 0.460 68 A N 0.611 123.444 122.820 0.021 0.000 2.131 68 A HA -0.125 4.195 4.320 0.000 0.000 0.220 68 A C 2.228 179.826 177.584 0.024 0.000 1.158 68 A CA 1.413 53.464 52.037 0.023 0.000 0.665 68 A CB -0.790 18.223 19.000 0.023 0.000 0.795 68 A HN 0.407 nan 8.150 nan 0.000 0.460 69 A N -0.076 122.758 122.820 0.023 0.000 1.940 69 A HA -0.239 4.081 4.320 0.000 0.000 0.219 69 A C 1.993 179.591 177.584 0.023 0.000 1.176 69 A CA 1.872 53.923 52.037 0.023 0.000 0.631 69 A CB -0.550 18.462 19.000 0.021 0.000 0.814 69 A HN 0.709 nan 8.150 nan 0.000 0.446 70 E N -0.732 119.482 120.200 0.023 0.000 2.097 70 E HA -0.200 4.150 4.350 0.000 0.000 0.196 70 E C 1.917 178.535 176.600 0.029 0.000 1.000 70 E CA 1.808 58.223 56.400 0.025 0.000 0.804 70 E CB -0.209 29.506 29.700 0.025 0.000 0.740 70 E HN 0.572 nan 8.360 nan 0.000 0.454 71 T N 1.212 115.784 114.554 0.030 0.000 2.788 71 T HA -0.112 4.238 4.350 0.000 0.000 0.268 71 T C 1.876 176.595 174.700 0.032 0.000 1.044 71 T CA 1.033 63.154 62.100 0.034 0.000 1.139 71 T CB -0.135 68.754 68.868 0.035 0.000 0.867 71 T HN 0.148 nan 8.240 nan 0.000 0.454 72 L N 0.430 121.670 121.223 0.028 0.000 2.027 72 L HA -0.060 4.280 4.340 0.000 0.000 0.206 72 L C 2.986 179.870 176.870 0.024 0.000 1.074 72 L CA 1.196 56.051 54.840 0.025 0.000 0.745 72 L CB -0.408 41.665 42.059 0.024 0.000 0.898 72 L HN 0.113 nan 8.230 nan 0.000 0.433 73 R N -0.559 119.955 120.500 0.023 0.000 2.105 73 R HA -0.141 4.199 4.340 0.000 0.000 0.239 73 R C 2.161 178.474 176.300 0.022 0.000 1.135 73 R CA 1.885 57.997 56.100 0.020 0.000 0.967 73 R CB -1.075 29.237 30.300 0.020 0.000 0.861 73 R HN 0.383 nan 8.270 nan 0.000 0.442 74 T N 1.227 115.799 114.554 0.029 0.000 2.788 74 T HA -0.124 4.226 4.350 0.000 0.000 0.268 74 T C 1.968 176.685 174.700 0.028 0.000 1.044 74 T CA 1.499 63.620 62.100 0.035 0.000 1.139 74 T CB -0.186 68.710 68.868 0.046 0.000 0.867 74 T HN 0.399 nan 8.240 nan 0.000 0.454 75 A N 1.266 124.102 122.820 0.027 0.000 1.873 75 A HA 0.046 4.366 4.320 0.000 0.000 0.215 75 A C 2.305 179.897 177.584 0.015 0.000 1.186 75 A CA 1.093 53.143 52.037 0.023 0.000 0.616 75 A CB -0.831 18.183 19.000 0.024 0.000 0.823 75 A HN 0.467 nan 8.150 nan 0.000 0.442 76 L N -0.679 120.552 121.223 0.013 0.000 2.042 76 L HA -0.234 4.106 4.340 0.000 0.000 0.210 76 L C 3.086 179.956 176.870 -0.001 0.000 1.076 76 L CA 1.127 55.971 54.840 0.008 0.000 0.749 76 L CB -0.603 41.461 42.059 0.009 0.000 0.893 76 L HN 0.453 nan 8.230 nan 0.000 0.432 77 A N -0.298 122.520 122.820 -0.002 0.000 1.933 77 A HA -0.223 4.097 4.320 0.000 0.000 0.218 77 A C 2.297 179.862 177.584 -0.032 0.000 1.175 77 A CA 1.732 53.758 52.037 -0.018 0.000 0.628 77 A CB -0.440 18.552 19.000 -0.013 0.000 0.814 77 A HN 0.357 nan 8.150 nan 0.000 0.444 78 M N -2.050 117.540 119.600 -0.016 0.000 2.175 78 M HA 0.035 4.515 4.480 0.000 0.000 0.264 78 M C 1.574 177.862 176.300 -0.019 0.000 1.063 78 M CA 1.598 56.887 55.300 -0.020 0.000 1.119 78 M CB 0.059 32.661 32.600 0.003 0.000 1.377 78 M HN 0.600 nan 8.290 nan 0.000 0.415 79 G N -1.066 107.728 108.800 -0.010 0.000 4.106 79 G HA2 0.167 4.127 3.960 0.000 0.000 0.220 79 G HA3 0.167 4.127 3.960 0.000 0.000 0.220 79 G C -0.113 174.787 174.900 -0.000 0.000 0.853 79 G CA -0.217 44.878 45.100 -0.008 0.000 0.920 79 G HN 0.552 nan 8.290 nan 0.000 0.715 80 A N 0.705 123.528 122.820 0.005 0.000 2.488 80 A HA 0.516 4.836 4.320 0.000 0.000 0.249 80 A C 1.181 178.770 177.584 0.008 0.000 1.083 80 A CA 0.721 52.764 52.037 0.009 0.000 0.768 80 A CB 0.367 19.375 19.000 0.014 0.000 1.017 80 A HN 0.087 nan 8.150 nan 0.000 0.496 81 D N 0.828 121.234 120.400 0.010 0.000 2.117 81 D HA -0.038 4.602 4.640 0.000 0.000 0.197 81 D C 0.967 177.274 176.300 0.012 0.000 0.987 81 D CA 1.810 55.816 54.000 0.010 0.000 0.829 81 D CB 0.079 40.885 40.800 0.011 0.000 0.961 81 D HN 0.806 nan 8.370 nan 0.000 0.460 82 R N -1.357 119.152 120.500 0.015 0.000 2.752 82 R HA 0.802 5.142 4.340 0.000 0.000 0.271 82 R C -1.484 174.829 176.300 0.021 0.000 1.026 82 R CA -1.098 55.013 56.100 0.018 0.000 0.901 82 R CB 1.564 31.876 30.300 0.020 0.000 1.243 82 R HN -0.073 nan 8.270 nan 0.000 0.463 83 A N 1.109 123.943 122.820 0.023 0.000 2.515 83 A HA 0.817 5.137 4.320 0.000 0.000 0.296 83 A C -1.065 176.538 177.584 0.032 0.000 1.094 83 A CA -0.977 51.075 52.037 0.025 0.000 0.718 83 A CB 1.532 20.546 19.000 0.023 0.000 1.307 83 A HN 0.615 nan 8.150 nan 0.000 0.408 84 I N 1.283 121.874 120.570 0.035 0.000 2.499 84 I HA 0.374 4.544 4.170 0.000 0.000 0.288 84 I C -1.381 174.763 176.117 0.045 0.000 1.048 84 I CA -0.672 60.658 61.300 0.050 0.000 1.062 84 I CB 1.987 40.026 38.000 0.064 0.000 1.238 84 I HN 0.534 nan 8.210 nan 0.000 0.426 85 L N 8.201 129.456 121.223 0.053 0.000 2.305 85 L HA 0.558 4.898 4.340 0.000 0.000 0.284 85 L C -0.900 176.010 176.870 0.066 0.000 1.013 85 L CA -0.374 54.494 54.840 0.046 0.000 0.819 85 L CB 1.641 43.722 42.059 0.037 0.000 1.227 85 L HN 0.333 nan 8.230 nan 0.000 0.417 86 V N 6.357 126.307 119.914 0.060 0.000 2.294 86 V HA 0.318 4.438 4.120 0.000 0.000 0.272 86 V C 0.090 176.218 176.094 0.057 0.000 1.027 86 V CA -0.738 61.614 62.300 0.086 0.000 0.823 86 V CB 1.155 33.026 31.823 0.079 0.000 1.030 86 V HN 0.536 nan 8.190 nan 0.000 0.457 87 V N 4.471 124.418 119.914 0.054 0.000 2.521 87 V HA 0.442 4.562 4.120 0.000 0.000 0.286 87 V C 1.027 177.143 176.094 0.037 0.000 1.034 87 V CA 0.990 63.312 62.300 0.037 0.000 1.045 87 V CB 0.866 32.707 31.823 0.030 0.000 0.974 87 V HN 0.995 nan 8.190 nan 0.000 0.480 88 A N 3.932 126.769 122.820 0.028 0.000 2.150 88 A HA 0.755 5.075 4.320 0.000 0.000 0.191 88 A C 0.893 178.487 177.584 0.017 0.000 1.591 88 A CA 0.678 52.729 52.037 0.024 0.000 1.142 88 A CB 0.230 19.243 19.000 0.022 0.000 1.326 88 A HN 0.968 nan 8.150 nan 0.000 0.470 89 A N 0.143 122.972 122.820 0.016 0.000 2.312 89 A HA 0.608 4.928 4.320 0.000 0.000 0.328 89 A C -0.274 177.318 177.584 0.013 0.000 1.158 89 A CA -0.078 51.967 52.037 0.013 0.000 0.821 89 A CB 0.662 19.669 19.000 0.012 0.000 1.170 89 A HN 0.153 nan 8.150 nan 0.000 0.490 90 D N -0.450 119.956 120.400 0.011 0.000 2.392 90 D HA 0.187 4.827 4.640 0.000 0.000 0.206 90 D C -0.509 175.797 176.300 0.009 0.000 1.046 90 D CA 0.711 54.716 54.000 0.010 0.000 0.865 90 D CB 0.510 41.315 40.800 0.008 0.000 0.969 90 D HN 0.625 nan 8.370 nan 0.000 0.509 91 D N -1.540 118.866 120.400 0.009 0.000 2.661 91 D HA 0.144 4.784 4.640 0.000 0.000 0.228 91 D C 0.859 177.165 176.300 0.010 0.000 1.183 91 D CA -0.648 53.357 54.000 0.009 0.000 0.844 91 D CB 2.072 42.877 40.800 0.007 0.000 1.555 91 D HN -0.287 nan 8.370 nan 0.000 0.453 92 V N 1.942 121.862 119.914 0.010 0.000 2.469 92 V HA -0.204 3.916 4.120 0.000 0.000 0.251 92 V C 2.033 178.134 176.094 0.011 0.000 1.064 92 V CA 1.450 63.757 62.300 0.012 0.000 1.066 92 V CB -0.514 31.316 31.823 0.012 0.000 0.667 92 V HN 0.625 nan 8.190 nan 0.000 0.461 93 Q N 0.144 119.950 119.800 0.010 0.000 2.291 93 Q HA -0.120 4.220 4.340 0.000 0.000 0.205 93 Q C 1.047 177.052 176.000 0.009 0.000 0.970 93 Q CA 0.766 56.574 55.803 0.009 0.000 0.876 93 Q CB -0.244 28.499 28.738 0.007 0.000 0.935 93 Q HN 0.713 nan 8.270 nan 0.000 0.455 94 Q N 1.930 121.735 119.800 0.008 0.000 2.553 94 Q HA 0.121 4.461 4.340 0.000 0.000 0.221 94 Q C -0.881 175.124 176.000 0.008 0.000 1.219 94 Q CA -0.337 55.470 55.803 0.008 0.000 0.955 94 Q CB 0.199 28.942 28.738 0.007 0.000 1.399 94 Q HN 0.015 nan 8.270 nan 0.000 0.551 95 D N 2.329 122.734 120.400 0.008 0.000 2.351 95 D HA 0.163 4.803 4.640 0.000 0.000 0.251 95 D C -0.403 175.899 176.300 0.005 0.000 1.137 95 D CA -0.489 53.515 54.000 0.008 0.000 0.879 95 D CB 0.673 41.479 40.800 0.009 0.000 1.181 95 D HN 0.480 nan 8.370 nan 0.000 0.448 96 I N -0.038 120.534 120.570 0.003 0.000 2.395 96 I HA 0.381 4.551 4.170 0.000 0.000 0.289 96 I C 0.044 176.158 176.117 -0.005 0.000 1.023 96 I CA -0.789 60.510 61.300 -0.001 0.000 1.350 96 I CB 1.003 39.002 38.000 -0.001 0.000 1.409 96 I HN 0.266 nan 8.210 nan 0.000 0.507 97 E N 6.501 126.696 120.200 -0.007 0.000 2.437 97 E HA 0.027 4.377 4.350 0.000 0.000 0.263 97 E C -1.742 174.848 176.600 -0.018 0.000 1.030 97 E CA -0.965 55.428 56.400 -0.011 0.000 0.934 97 E CB 0.190 29.883 29.700 -0.011 0.000 0.943 97 E HN 0.551 nan 8.360 nan 0.000 0.444 98 P HA -0.202 nan 4.420 nan 0.000 0.218 98 P C 1.092 178.371 177.300 -0.035 0.000 1.146 98 P CA 0.794 63.877 63.100 -0.028 0.000 0.813 98 P CB 0.179 31.863 31.700 -0.026 0.000 0.778 99 L N -0.823 120.382 121.223 -0.030 0.000 2.109 99 L HA -0.029 4.311 4.340 0.000 0.000 0.207 99 L C 2.166 179.013 176.870 -0.037 0.000 1.086 99 L CA 1.792 56.611 54.840 -0.034 0.000 0.760 99 L CB -1.374 40.669 42.059 -0.026 0.000 0.910 99 L HN -0.127 nan 8.230 nan 0.000 0.437 100 A N -1.269 121.533 122.820 -0.030 0.000 1.872 100 A HA -0.100 4.220 4.320 0.000 0.000 0.214 100 A C 2.228 179.785 177.584 -0.044 0.000 1.187 100 A CA 1.704 53.723 52.037 -0.029 0.000 0.614 100 A CB -1.057 17.932 19.000 -0.018 0.000 0.826 100 A HN 0.232 nan 8.150 nan 0.000 0.442 101 V N 0.191 120.079 119.914 -0.044 0.000 2.282 101 V HA -0.326 3.794 4.120 0.000 0.000 0.249 101 V C 3.060 179.105 176.094 -0.082 0.000 1.057 101 V CA 2.196 64.462 62.300 -0.057 0.000 1.032 101 V CB -1.330 30.466 31.823 -0.045 0.000 0.645 101 V HN 0.622 nan 8.190 nan 0.000 0.447 102 A N -0.458 122.314 122.820 -0.078 0.000 1.902 102 A HA -0.238 4.082 4.320 0.000 0.000 0.217 102 A C 2.286 179.799 177.584 -0.119 0.000 1.181 102 A CA 1.980 53.958 52.037 -0.100 0.000 0.623 102 A CB -0.439 18.509 19.000 -0.088 0.000 0.818 102 A HN 0.568 nan 8.150 nan 0.000 0.443 103 K N -0.536 119.806 120.400 -0.096 0.000 2.148 103 K HA 0.000 4.320 4.320 0.000 0.000 0.204 103 K C 1.731 178.260 176.600 -0.118 0.000 1.050 103 K CA 1.320 57.550 56.287 -0.094 0.000 0.942 103 K CB -0.276 32.189 32.500 -0.059 0.000 0.724 103 K HN 0.555 nan 8.250 nan 0.000 0.446 104 I N 0.413 120.901 120.570 -0.136 0.000 2.235 104 I HA -0.233 3.937 4.170 0.000 0.000 0.241 104 I C 1.869 177.800 176.117 -0.310 0.000 1.085 104 I CA 0.685 61.849 61.300 -0.226 0.000 1.378 104 I CB -0.164 37.721 38.000 -0.192 0.000 1.076 104 I HN 0.030 nan 8.210 nan 0.000 0.415 105 L N 1.067 122.155 121.223 -0.225 0.000 2.127 105 L HA -0.200 4.140 4.340 0.000 0.000 0.211 105 L C 2.672 179.408 176.870 -0.224 0.000 1.089 105 L CA 2.006 56.720 54.840 -0.210 0.000 0.757 105 L CB -1.218 40.750 42.059 -0.152 0.000 0.899 105 L HN 0.215 nan 8.230 nan 0.000 0.434 106 A N -0.842 121.843 122.820 -0.224 0.000 1.877 106 A HA -0.147 4.173 4.320 0.000 0.000 0.216 106 A C 2.506 179.975 177.584 -0.191 0.000 1.186 106 A CA 1.858 53.749 52.037 -0.243 0.000 0.620 106 A CB -0.911 17.960 19.000 -0.216 0.000 0.822 106 A HN 0.395 nan 8.150 nan 0.000 0.443 107 A N -0.044 122.672 122.820 -0.173 0.000 1.858 107 A HA -0.013 4.307 4.320 0.000 0.000 0.216 107 A C 2.397 179.922 177.584 -0.097 0.000 1.190 107 A CA 2.450 54.432 52.037 -0.091 0.000 0.617 107 A CB -1.399 17.590 19.000 -0.018 0.000 0.827 107 A HN 1.224 nan 8.150 nan 0.000 0.443 108 V N -2.029 117.708 119.914 -0.296 0.000 2.343 108 V HA -0.127 3.993 4.120 0.000 0.000 0.247 108 V C 2.515 178.577 176.094 -0.053 0.000 1.051 108 V CA 2.128 64.320 62.300 -0.181 0.000 1.036 108 V CB -1.534 30.116 31.823 -0.289 0.000 0.654 108 V HN 0.556 nan 8.190 nan 0.000 0.451 109 A N 0.634 123.403 122.820 -0.085 0.000 1.933 109 A HA -0.161 4.159 4.320 0.000 0.000 0.218 109 A C 2.412 180.019 177.584 0.037 0.000 1.175 109 A CA 2.013 54.036 52.037 -0.023 0.000 0.628 109 A CB -0.576 18.362 19.000 -0.104 0.000 0.814 109 A HN 0.621 nan 8.150 nan 0.000 0.444 110 R N -0.694 119.808 120.500 0.005 0.000 2.073 110 R HA 0.023 4.363 4.340 0.000 0.000 0.229 110 R C 2.517 178.858 176.300 0.069 0.000 1.120 110 R CA 1.087 57.218 56.100 0.050 0.000 0.967 110 R CB -0.414 29.900 30.300 0.022 0.000 0.862 110 R HN 0.498 nan 8.270 nan 0.000 0.436 111 A N 1.348 124.212 122.820 0.073 0.000 1.877 111 A HA -0.138 4.182 4.320 0.000 0.000 0.216 111 A C 1.658 179.289 177.584 0.079 0.000 1.186 111 A CA 1.286 53.380 52.037 0.093 0.000 0.620 111 A CB -0.126 18.970 19.000 0.159 0.000 0.822 111 A HN 0.140 nan 8.150 nan 0.000 0.443 112 E N -0.841 119.404 120.200 0.075 0.000 2.502 112 E HA 0.166 4.516 4.350 0.000 0.000 0.194 112 E C 1.038 177.677 176.600 0.065 0.000 1.062 112 E CA 0.591 57.030 56.400 0.065 0.000 0.867 112 E CB -0.461 29.274 29.700 0.058 0.000 0.888 112 E HN 0.784 nan 8.360 nan 0.000 0.510 113 G N 2.885 111.732 108.800 0.078 0.000 2.314 113 G HA2 -0.274 3.686 3.960 0.000 0.000 0.292 113 G HA3 -0.274 3.686 3.960 0.000 0.000 0.292 113 G C 0.283 175.237 174.900 0.090 0.000 1.059 113 G CA 0.729 45.879 45.100 0.084 0.000 0.982 113 G HN 0.273 nan 8.290 nan 0.000 0.505 114 T N -2.481 112.150 114.554 0.127 0.000 2.771 114 T HA 0.629 4.979 4.350 0.000 0.000 0.291 114 T C 0.655 175.472 174.700 0.195 0.000 0.954 114 T CA -0.380 61.801 62.100 0.134 0.000 1.045 114 T CB 1.973 70.924 68.868 0.138 0.000 0.917 114 T HN 0.165 nan 8.240 nan 0.000 0.484 115 E N 1.227 121.465 120.200 0.062 0.000 2.481 115 E HA 0.367 4.717 4.350 0.000 0.000 0.198 115 E C -0.346 176.151 176.600 -0.171 0.000 1.027 115 E CA -0.182 56.150 56.400 -0.113 0.000 0.900 115 E CB 0.382 29.992 29.700 -0.150 0.000 0.993 115 E HN 0.510 nan 8.360 nan 0.000 0.482 116 L N 0.748 121.985 121.223 0.023 0.000 2.505 116 L HA 0.492 4.832 4.340 0.000 0.000 0.266 116 L C -1.761 175.192 176.870 0.138 0.000 0.954 116 L CA -0.595 54.274 54.840 0.050 0.000 0.852 116 L CB 1.400 43.458 42.059 -0.001 0.000 1.282 116 L HN -0.097 nan 8.230 nan 0.000 0.403 117 I N 5.754 126.436 120.570 0.187 0.000 2.509 117 I HA 0.510 4.680 4.170 0.000 0.000 0.293 117 I C -0.743 175.425 176.117 0.084 0.000 1.020 117 I CA -0.546 60.836 61.300 0.137 0.000 1.088 117 I CB 2.029 40.119 38.000 0.149 0.000 1.267 117 I HN 0.461 nan 8.210 nan 0.000 0.430 118 I N 5.490 126.094 120.570 0.055 0.000 2.448 118 I HA 0.569 4.739 4.170 0.000 0.000 0.281 118 I C -0.033 176.106 176.117 0.037 0.000 1.027 118 I CA -0.319 61.007 61.300 0.043 0.000 1.111 118 I CB 1.600 39.624 38.000 0.040 0.000 1.236 118 I HN 0.604 nan 8.210 nan 0.000 0.452 119 A N 4.420 127.257 122.820 0.029 0.000 2.313 119 A HA 0.917 5.237 4.320 0.000 0.000 0.323 119 A C 0.271 177.881 177.584 0.043 0.000 1.133 119 A CA -0.505 51.547 52.037 0.026 0.000 0.847 119 A CB 1.092 20.093 19.000 0.002 0.000 1.308 119 A HN 0.693 nan 8.150 nan 0.000 0.475 120 G N -0.889 107.944 108.800 0.055 0.000 2.616 120 G HA2 0.366 4.326 3.960 0.000 0.000 0.268 120 G HA3 0.366 4.326 3.960 0.000 0.000 0.268 120 G C 0.665 175.543 174.900 -0.037 0.000 1.213 120 G CA 0.064 45.221 45.100 0.096 0.000 0.926 120 G HN 0.884 nan 8.290 nan 0.000 0.523 121 K N -0.897 119.397 120.400 -0.176 0.000 2.025 121 K HA -0.040 4.280 4.320 0.000 0.000 0.207 121 K C 0.989 177.364 176.600 -0.377 0.000 1.049 121 K CA 1.595 57.722 56.287 -0.267 0.000 0.933 121 K CB -0.084 32.194 32.500 -0.370 0.000 0.714 121 K HN 0.728 nan 8.250 nan 0.000 0.438 122 Q N -1.817 117.560 119.800 -0.705 0.000 2.578 122 Q HA 0.473 4.813 4.340 0.000 0.000 0.284 122 Q C -1.915 173.937 176.000 -0.246 0.000 0.960 122 Q CA -1.032 54.534 55.803 -0.395 0.000 0.809 122 Q CB 1.472 30.005 28.738 -0.342 0.000 1.462 122 Q HN 0.045 nan 8.270 nan 0.000 0.392 123 A N 2.001 124.777 122.820 -0.072 0.000 2.269 123 A HA 0.425 4.745 4.320 0.000 0.000 0.302 123 A C 0.817 178.438 177.584 0.061 0.000 1.266 123 A CA -0.744 51.312 52.037 0.033 0.000 0.894 123 A CB -0.552 18.461 19.000 0.023 0.000 1.147 123 A HN 0.867 nan 8.150 nan 0.000 0.537 124 I N 0.201 120.858 120.570 0.145 0.000 3.102 124 I HA -0.146 4.024 4.170 0.000 0.000 0.278 124 I C 0.917 177.092 176.117 0.096 0.000 1.316 124 I CA 1.584 62.973 61.300 0.148 0.000 1.425 124 I CB -0.309 37.809 38.000 0.196 0.000 1.073 124 I HN 0.608 nan 8.210 nan 0.000 0.503 125 D N 1.698 122.140 120.400 0.070 0.000 2.566 125 D HA -0.133 4.507 4.640 0.000 0.000 0.253 125 D C 1.648 177.967 176.300 0.033 0.000 0.992 125 D CA 1.130 55.161 54.000 0.050 0.000 0.940 125 D CB -0.942 39.885 40.800 0.045 0.000 1.095 125 D HN 0.548 nan 8.370 nan 0.000 0.480 126 N N 0.032 118.746 118.700 0.023 0.000 2.373 126 N HA -0.068 4.672 4.740 0.000 0.000 0.181 126 N C -0.108 175.404 175.510 0.004 0.000 1.082 126 N CA 0.441 53.497 53.050 0.012 0.000 0.885 126 N CB -0.290 38.201 38.487 0.006 0.000 0.977 126 N HN -0.083 nan 8.380 nan 0.000 0.462 127 D N -0.889 119.513 120.400 0.003 0.000 2.860 127 D HA -0.222 4.418 4.640 0.000 0.000 0.229 127 D C 0.662 176.946 176.300 -0.026 0.000 1.169 127 D CA 0.599 54.592 54.000 -0.012 0.000 0.737 127 D CB -0.881 39.919 40.800 0.000 0.000 1.080 127 D HN 0.337 nan 8.370 nan 0.000 0.424 128 M N 0.479 120.064 119.600 -0.025 0.000 2.159 128 M HA -0.070 4.410 4.480 0.000 0.000 0.263 128 M C 0.688 176.972 176.300 -0.027 0.000 1.063 128 M CA 1.743 57.029 55.300 -0.022 0.000 1.110 128 M CB -0.328 32.261 32.600 -0.018 0.000 1.374 128 M HN 0.277 nan 8.290 nan 0.000 0.411 129 N N -1.475 117.197 118.700 -0.047 0.000 2.688 129 N HA -0.225 4.515 4.740 0.000 0.000 0.258 129 N C -0.039 175.471 175.510 -0.001 0.000 1.016 129 N CA 0.246 53.276 53.050 -0.034 0.000 0.747 129 N CB -0.481 37.995 38.487 -0.019 0.000 0.895 129 N HN 0.540 nan 8.380 nan 0.000 0.543 130 A N -0.908 121.901 122.820 -0.018 0.000 2.167 130 A HA 0.150 4.470 4.320 0.000 0.000 0.184 130 A C 1.774 179.339 177.584 -0.031 0.000 1.675 130 A CA 0.711 52.738 52.037 -0.017 0.000 1.215 130 A CB -0.042 18.949 19.000 -0.015 0.000 1.427 130 A HN 0.401 nan 8.150 nan 0.000 0.457 131 T N 0.571 115.103 114.554 -0.037 0.000 2.665 131 T HA -0.129 4.221 4.350 0.000 0.000 0.268 131 T C 1.981 176.650 174.700 -0.053 0.000 1.035 131 T CA 2.193 64.266 62.100 -0.045 0.000 1.151 131 T CB -0.602 68.241 68.868 -0.042 0.000 0.862 131 T HN 0.592 nan 8.240 nan 0.000 0.438 132 G N 0.890 109.660 108.800 -0.050 0.000 2.446 132 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 132 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 132 G C 1.544 176.409 174.900 -0.058 0.000 1.168 132 G CA 1.093 46.162 45.100 -0.052 0.000 0.771 132 G HN 0.461 nan 8.290 nan 0.000 0.551 133 Q N -0.075 119.689 119.800 -0.060 0.000 2.050 133 Q HA 0.085 4.425 4.340 0.000 0.000 0.202 133 Q C 2.667 178.635 176.000 -0.053 0.000 0.980 133 Q CA 1.365 57.134 55.803 -0.056 0.000 0.840 133 Q CB -0.332 28.375 28.738 -0.051 0.000 0.898 133 Q HN 0.482 nan 8.270 nan 0.000 0.424 134 M N -0.413 119.155 119.600 -0.054 0.000 2.213 134 M HA -0.137 4.343 4.480 0.000 0.000 0.263 134 M C 1.837 178.085 176.300 -0.087 0.000 1.062 134 M CA 0.889 56.153 55.300 -0.060 0.000 1.105 134 M CB -0.269 32.299 32.600 -0.054 0.000 1.385 134 M HN 0.238 nan 8.290 nan 0.000 0.417 135 L N 0.933 122.095 121.223 -0.101 0.000 1.988 135 L HA -0.008 4.332 4.340 0.000 0.000 0.207 135 L C 2.659 179.414 176.870 -0.191 0.000 1.071 135 L CA 2.210 56.956 54.840 -0.155 0.000 0.744 135 L CB -1.132 40.840 42.059 -0.146 0.000 0.893 135 L HN 0.195 nan 8.230 nan 0.000 0.433 136 A N -0.366 122.386 122.820 -0.113 0.000 1.917 136 A HA -0.231 4.089 4.320 0.000 0.000 0.219 136 A C 2.434 179.979 177.584 -0.065 0.000 1.182 136 A CA 2.342 54.349 52.037 -0.050 0.000 0.633 136 A CB -1.282 17.736 19.000 0.031 0.000 0.819 136 A HN 0.628 nan 8.150 nan 0.000 0.448 137 A N -0.049 122.732 122.820 -0.066 0.000 1.858 137 A HA -0.096 4.224 4.320 0.000 0.000 0.216 137 A C 2.122 179.658 177.584 -0.080 0.000 1.190 137 A CA 1.594 53.600 52.037 -0.052 0.000 0.617 137 A CB -0.659 18.314 19.000 -0.045 0.000 0.827 137 A HN 0.511 nan 8.150 nan 0.000 0.443 138 I N -0.463 120.037 120.570 -0.117 0.000 2.361 138 I HA -0.227 3.943 4.170 0.000 0.000 0.251 138 I C 2.182 178.190 176.117 -0.182 0.000 1.133 138 I CA 0.976 62.199 61.300 -0.129 0.000 1.413 138 I CB -0.273 37.648 38.000 -0.132 0.000 1.073 138 I HN 0.269 nan 8.210 nan 0.000 0.424 139 L N 0.265 121.302 121.223 -0.310 0.000 2.209 139 L HA 0.118 4.458 4.340 0.000 0.000 0.207 139 L C 1.461 178.198 176.870 -0.221 0.000 1.094 139 L CA 0.762 55.305 54.840 -0.495 0.000 0.790 139 L CB -0.473 40.814 42.059 -1.287 0.000 0.932 139 L HN 0.461 nan 8.230 nan 0.000 0.447 140 G N -1.126 107.627 108.800 -0.079 0.000 2.248 140 G HA2 -0.208 3.752 3.960 0.000 0.000 0.252 140 G HA3 -0.208 3.752 3.960 0.000 0.000 0.252 140 G C -0.539 174.551 174.900 0.317 0.000 1.085 140 G CA -0.489 44.667 45.100 0.095 0.000 0.845 140 G HN 0.086 nan 8.290 nan 0.000 0.494 141 W N -0.380 120.907 121.300 -0.023 0.000 2.671 141 W HA 0.860 5.520 4.660 -0.000 0.000 0.360 141 W C 0.620 177.121 176.519 -0.030 0.000 1.128 141 W CA -1.156 56.174 57.345 -0.025 0.000 1.184 141 W CB 0.955 30.399 29.460 -0.027 0.000 1.415 141 W HN 0.587 nan 8.180 nan 0.000 0.604 142 A N 1.200 124.127 122.820 0.179 0.000 2.310 142 A HA 0.589 4.909 4.320 0.000 0.000 0.260 142 A C -0.403 177.232 177.584 0.085 0.000 1.112 142 A CA -0.149 51.934 52.037 0.076 0.000 0.804 142 A CB 0.310 19.317 19.000 0.012 0.000 1.081 142 A HN 0.591 nan 8.150 nan 0.000 0.499 143 Q N -1.386 118.428 119.800 0.023 0.000 2.353 143 Q HA 0.653 4.993 4.340 0.000 0.000 0.275 143 Q C -1.318 174.649 176.000 -0.056 0.000 1.029 143 Q CA -0.697 55.102 55.803 -0.007 0.000 0.848 143 Q CB 1.983 30.704 28.738 -0.028 0.000 1.390 143 Q HN 1.240 nan 8.270 nan 0.000 0.401 144 A N 1.954 124.728 122.820 -0.076 0.000 2.466 144 A HA 0.610 4.930 4.320 0.000 0.000 0.291 144 A C -0.288 177.186 177.584 -0.183 0.000 1.234 144 A CA -0.434 51.539 52.037 -0.107 0.000 0.752 144 A CB 0.976 19.941 19.000 -0.058 0.000 1.153 144 A HN 0.753 nan 8.150 nan 0.000 0.458 145 T N -0.980 113.359 114.554 -0.358 0.000 2.928 145 T HA 0.547 4.897 4.350 0.000 0.000 0.284 145 T C 0.072 174.387 174.700 -0.642 0.000 1.008 145 T CA -0.404 61.279 62.100 -0.694 0.000 1.057 145 T CB 0.014 68.106 68.868 -1.294 0.000 1.018 145 T HN 1.302 nan 8.240 nan 0.000 0.493 146 F N -1.749 118.200 119.950 -0.003 0.000 3.027 146 F HA -0.114 4.413 4.527 0.000 0.000 0.276 146 F C 0.894 176.709 175.800 0.024 0.000 0.967 146 F CA -0.464 57.542 58.000 0.011 0.000 0.929 146 F CB -2.760 36.243 39.000 0.005 0.000 0.873 146 F HN 0.990 nan 8.300 nan 0.000 0.787 147 A N -0.204 122.679 122.820 0.104 0.000 2.488 147 A HA 0.529 4.849 4.320 0.000 0.000 0.249 147 A C 1.241 178.878 177.584 0.087 0.000 1.083 147 A CA 0.610 52.688 52.037 0.070 0.000 0.768 147 A CB 0.701 19.720 19.000 0.032 0.000 1.017 147 A HN 0.452 nan 8.150 nan 0.000 0.496 148 S N 0.608 116.351 115.700 0.071 0.000 2.514 148 S HA 0.198 4.668 4.470 0.000 0.000 0.223 148 S C 0.610 175.234 174.600 0.040 0.000 1.046 148 S CA 0.397 58.633 58.200 0.060 0.000 0.914 148 S CB -0.058 63.177 63.200 0.058 0.000 0.807 148 S HN 0.773 nan 8.310 nan 0.000 0.497 149 K N 0.925 121.345 120.400 0.033 0.000 2.525 149 K HA 0.488 4.808 4.320 0.000 0.000 0.254 149 K C -2.066 174.544 176.600 0.017 0.000 0.934 149 K CA -0.432 55.868 56.287 0.022 0.000 0.802 149 K CB 1.975 34.486 32.500 0.018 0.000 1.295 149 K HN -0.055 nan 8.250 nan 0.000 0.433 150 V N 3.713 123.634 119.914 0.013 0.000 2.340 150 V HA 0.264 4.384 4.120 0.000 0.000 0.277 150 V C -0.810 175.285 176.094 0.002 0.000 1.017 150 V CA -0.705 61.599 62.300 0.006 0.000 0.820 150 V CB 1.126 32.954 31.823 0.008 0.000 1.028 150 V HN 0.784 nan 8.190 nan 0.000 0.436 151 E N 4.377 124.577 120.200 -0.001 0.000 2.026 151 E HA 0.346 4.696 4.350 0.000 0.000 0.253 151 E C -0.173 176.422 176.600 -0.009 0.000 1.056 151 E CA -0.243 56.155 56.400 -0.004 0.000 0.927 151 E CB 1.466 31.165 29.700 -0.003 0.000 1.172 151 E HN 0.685 nan 8.360 nan 0.000 0.445 152 I N 3.048 123.611 120.570 -0.011 0.000 2.533 152 I HA -0.006 4.164 4.170 0.000 0.000 0.284 152 I C -0.267 175.839 176.117 -0.019 0.000 1.109 152 I CA 0.222 61.511 61.300 -0.018 0.000 1.412 152 I CB 0.157 38.145 38.000 -0.019 0.000 1.396 152 I HN 0.421 nan 8.210 nan 0.000 0.543 153 E N 6.540 126.726 120.200 -0.023 0.000 2.361 153 E HA 0.586 4.936 4.350 0.000 0.000 0.270 153 E C -0.053 176.531 176.600 -0.026 0.000 0.911 153 E CA -0.467 55.920 56.400 -0.021 0.000 0.818 153 E CB 1.124 30.814 29.700 -0.017 0.000 1.332 153 E HN 0.910 nan 8.360 nan 0.000 0.402 154 G N 2.853 111.637 108.800 -0.028 0.000 2.509 154 G HA2 -0.322 3.638 3.960 0.000 0.000 0.259 154 G HA3 -0.322 3.638 3.960 0.000 0.000 0.259 154 G C 0.667 175.541 174.900 -0.043 0.000 1.169 154 G CA 0.137 45.218 45.100 -0.031 0.000 0.953 154 G HN 1.209 nan 8.290 nan 0.000 0.563 155 A N 0.750 123.542 122.820 -0.046 0.000 2.359 155 A HA 0.588 4.908 4.320 0.000 0.000 0.240 155 A C 0.792 178.335 177.584 -0.069 0.000 1.306 155 A CA 1.820 53.820 52.037 -0.062 0.000 0.898 155 A CB -0.798 18.167 19.000 -0.058 0.000 0.956 155 A HN 1.452 nan 8.150 nan 0.000 0.497 156 K N -2.779 117.587 120.400 -0.058 0.000 2.578 156 K HA 0.776 5.096 4.320 0.000 0.000 0.287 156 K C -1.113 175.460 176.600 -0.045 0.000 1.010 156 K CA -0.548 55.705 56.287 -0.056 0.000 0.889 156 K CB 1.165 33.638 32.500 -0.045 0.000 1.514 156 K HN 0.359 nan 8.250 nan 0.000 0.424 157 A N 1.187 123.982 122.820 -0.040 0.000 2.449 157 A HA 0.542 4.862 4.320 0.000 0.000 0.302 157 A C -1.453 176.117 177.584 -0.023 0.000 1.048 157 A CA -0.907 51.112 52.037 -0.030 0.000 0.708 157 A CB 1.598 20.580 19.000 -0.031 0.000 1.274 157 A HN 0.588 nan 8.150 nan 0.000 0.410 158 K N 1.454 121.844 120.400 -0.016 0.000 2.292 158 K HA 0.450 4.770 4.320 0.000 0.000 0.270 158 K C -1.069 175.527 176.600 -0.006 0.000 1.062 158 K CA -0.234 56.046 56.287 -0.011 0.000 0.916 158 K CB 1.520 34.016 32.500 -0.008 0.000 1.166 158 K HN 0.498 nan 8.250 nan 0.000 0.458 159 V N 3.668 123.578 119.914 -0.007 0.000 2.409 159 V HA 0.326 4.446 4.120 0.000 0.000 0.291 159 V C -0.310 175.787 176.094 0.005 0.000 1.020 159 V CA -0.363 61.936 62.300 -0.002 0.000 0.848 159 V CB 1.560 33.378 31.823 -0.008 0.000 0.990 159 V HN 0.808 nan 8.190 nan 0.000 0.430 160 T N 5.512 120.075 114.554 0.015 0.000 2.780 160 T HA 0.593 4.943 4.350 0.000 0.000 0.294 160 T C -0.067 174.658 174.700 0.041 0.000 0.949 160 T CA -0.577 61.538 62.100 0.024 0.000 1.074 160 T CB 0.527 69.410 68.868 0.024 0.000 0.910 160 T HN 0.836 nan 8.240 nan 0.000 0.501 161 R N 2.284 122.816 120.500 0.053 0.000 2.598 161 R HA 0.456 4.796 4.340 0.000 0.000 0.279 161 R C -0.422 175.956 176.300 0.129 0.000 0.984 161 R CA -0.942 55.217 56.100 0.098 0.000 0.999 161 R CB 0.909 31.262 30.300 0.089 0.000 1.114 161 R HN 0.568 nan 8.270 nan 0.000 0.493 162 E N 1.840 122.150 120.200 0.184 0.000 1.941 162 E HA 0.144 4.494 4.350 0.000 0.000 0.275 162 E C -1.192 175.489 176.600 0.135 0.000 1.113 162 E CA -0.178 56.299 56.400 0.129 0.000 0.878 162 E CB 0.738 30.502 29.700 0.107 0.000 1.070 162 E HN 0.289 nan 8.360 nan 0.000 0.399 163 V N 3.280 123.255 119.914 0.102 0.000 2.994 163 V HA 0.311 4.431 4.120 0.000 0.000 0.318 163 V C -0.543 175.565 176.094 0.023 0.000 1.085 163 V CA -0.941 61.411 62.300 0.087 0.000 0.998 163 V CB 1.955 33.846 31.823 0.114 0.000 1.063 163 V HN 0.560 nan 8.190 nan 0.000 0.447 164 D N 2.563 122.965 120.400 0.004 0.000 2.458 164 D HA 0.386 5.026 4.640 0.000 0.000 0.243 164 D C 0.982 177.285 176.300 0.006 0.000 1.146 164 D CA 1.675 55.669 54.000 -0.009 0.000 0.877 164 D CB 1.211 42.003 40.800 -0.012 0.000 1.176 164 D HN 1.118 nan 8.370 nan 0.000 0.461 165 G N 1.207 110.008 108.800 0.002 0.000 2.308 165 G HA2 -0.147 3.813 3.960 0.000 0.000 0.221 165 G HA3 -0.147 3.813 3.960 0.000 0.000 0.221 165 G C 0.689 175.594 174.900 0.010 0.000 1.032 165 G CA 0.292 45.396 45.100 0.006 0.000 0.623 165 G HN 1.084 nan 8.290 nan 0.000 0.506 166 G N -0.935 107.873 108.800 0.014 0.000 2.579 166 G HA2 0.500 4.460 3.960 0.000 0.000 0.080 166 G HA3 0.500 4.460 3.960 0.000 0.000 0.080 166 G C -1.250 173.667 174.900 0.028 0.000 1.040 166 G CA -0.150 44.960 45.100 0.018 0.000 1.118 166 G HN 1.005 nan 8.290 nan 0.000 0.485 167 L N 0.824 122.065 121.223 0.029 0.000 2.354 167 L HA 0.783 5.123 4.340 0.000 0.000 0.269 167 L C -0.380 176.512 176.870 0.036 0.000 1.005 167 L CA -0.708 54.154 54.840 0.038 0.000 0.819 167 L CB 2.266 44.344 42.059 0.031 0.000 1.311 167 L HN 0.692 nan 8.230 nan 0.000 0.423 168 Q N 1.408 121.233 119.800 0.043 0.000 2.275 168 Q HA 0.406 4.746 4.340 0.000 0.000 0.266 168 Q C -1.634 174.383 176.000 0.028 0.000 1.002 168 Q CA -0.467 55.356 55.803 0.035 0.000 0.761 168 Q CB 2.238 31.002 28.738 0.042 0.000 1.255 168 Q HN 0.658 nan 8.270 nan 0.000 0.446 169 T N 5.498 120.063 114.554 0.018 0.000 2.799 169 T HA 0.591 4.941 4.350 0.000 0.000 0.286 169 T C 0.043 174.747 174.700 0.005 0.000 0.973 169 T CA -0.392 61.715 62.100 0.012 0.000 1.035 169 T CB 0.327 69.201 68.868 0.009 0.000 0.932 169 T HN 0.596 nan 8.240 nan 0.000 0.469 170 I N -0.535 120.035 120.570 -0.000 0.000 3.042 170 I HA 0.968 5.138 4.170 0.000 0.000 0.310 170 I C -0.984 175.127 176.117 -0.011 0.000 1.117 170 I CA -1.750 59.547 61.300 -0.006 0.000 1.003 170 I CB 2.134 40.128 38.000 -0.010 0.000 1.228 170 I HN 0.606 nan 8.210 nan 0.000 0.443 171 A N 3.340 126.152 122.820 -0.013 0.000 2.331 171 A HA 0.799 5.119 4.320 0.000 0.000 0.320 171 A C -0.548 177.022 177.584 -0.023 0.000 1.138 171 A CA -0.537 51.489 52.037 -0.018 0.000 0.790 171 A CB 1.380 20.371 19.000 -0.016 0.000 1.206 171 A HN 1.168 nan 8.150 nan 0.000 0.470 172 V N 0.850 120.747 119.914 -0.029 0.000 2.914 172 V HA 0.850 4.970 4.120 0.000 0.000 0.314 172 V C 0.256 176.319 176.094 -0.052 0.000 1.084 172 V CA -0.305 61.974 62.300 -0.036 0.000 0.963 172 V CB 1.254 33.058 31.823 -0.033 0.000 1.025 172 V HN 1.333 nan 8.190 nan 0.000 0.432 173 S N 3.673 119.336 115.700 -0.063 0.000 2.566 173 S HA 0.142 4.612 4.470 0.000 0.000 0.280 173 S C 1.017 175.539 174.600 -0.129 0.000 1.343 173 S CA -0.302 57.844 58.200 -0.091 0.000 1.036 173 S CB 0.685 63.825 63.200 -0.100 0.000 0.866 173 S HN 1.003 nan 8.310 nan 0.000 0.526 174 L N 0.967 122.102 121.223 -0.146 0.000 2.012 174 L HA 0.060 4.400 4.340 0.000 0.000 0.210 174 L C -1.484 175.211 176.870 -0.292 0.000 1.073 174 L CA 1.460 56.196 54.840 -0.174 0.000 0.748 174 L CB -2.238 39.735 42.059 -0.144 0.000 0.891 174 L HN 0.527 nan 8.230 nan 0.000 0.431 175 P HA 0.116 nan 4.420 nan 0.000 0.263 175 P C -1.022 175.774 177.300 -0.839 0.000 1.345 175 P CA 0.348 62.876 63.100 -0.953 0.000 1.119 175 P CB 0.139 31.163 31.700 -1.125 0.000 1.363 176 A N 2.651 125.231 122.820 -0.399 0.000 2.566 176 A HA 0.684 5.004 4.320 0.000 0.000 0.292 176 A C -1.110 176.627 177.584 0.255 0.000 1.112 176 A CA -0.622 51.434 52.037 0.032 0.000 0.707 176 A CB 1.445 20.432 19.000 -0.022 0.000 1.302 176 A HN 0.146 nan 8.150 nan 0.000 0.409 177 V N 0.971 121.043 119.914 0.262 0.000 2.417 177 V HA 0.558 4.678 4.120 0.000 0.000 0.291 177 V C -0.376 175.756 176.094 0.062 0.000 1.024 177 V CA -0.399 62.006 62.300 0.175 0.000 0.861 177 V CB 1.301 33.196 31.823 0.120 0.000 0.985 177 V HN 0.683 nan 8.190 nan 0.000 0.436 178 V N 3.709 123.646 119.914 0.039 0.000 2.815 178 V HA 0.753 4.873 4.120 0.000 0.000 0.314 178 V C 0.124 176.215 176.094 -0.005 0.000 1.064 178 V CA -0.495 61.806 62.300 0.001 0.000 0.952 178 V CB 2.493 34.323 31.823 0.011 0.000 1.020 178 V HN 1.002 nan 8.190 nan 0.000 0.439 179 T N 0.506 115.043 114.554 -0.028 0.000 2.876 179 T HA 0.844 5.194 4.350 0.000 0.000 0.289 179 T C -0.486 174.240 174.700 0.043 0.000 1.014 179 T CA -0.557 61.539 62.100 -0.007 0.000 0.986 179 T CB 1.819 70.656 68.868 -0.051 0.000 1.021 179 T HN 1.064 nan 8.240 nan 0.000 0.458 180 A N 2.202 125.079 122.820 0.096 0.000 2.301 180 A HA 0.665 4.985 4.320 0.000 0.000 0.312 180 A C -0.208 177.531 177.584 0.259 0.000 1.182 180 A CA -0.693 51.434 52.037 0.150 0.000 0.826 180 A CB 0.566 19.649 19.000 0.138 0.000 1.134 180 A HN 0.993 nan 8.150 nan 0.000 0.501 181 D N 1.285 121.830 120.400 0.241 0.000 2.294 181 D HA 0.346 4.986 4.640 0.000 0.000 0.250 181 D C 0.951 177.389 176.300 0.229 0.000 1.058 181 D CA -0.605 53.575 54.000 0.300 0.000 0.950 181 D CB 0.720 41.653 40.800 0.221 0.000 1.158 181 D HN 0.213 nan 8.370 nan 0.000 0.453 182 L N 1.713 123.052 121.223 0.193 0.000 2.261 182 L HA -0.044 4.296 4.340 0.000 0.000 0.216 182 L C 1.855 178.714 176.870 -0.019 0.000 1.114 182 L CA 1.544 56.360 54.840 -0.039 0.000 0.777 182 L CB -0.373 41.607 42.059 -0.132 0.000 0.910 182 L HN 0.481 nan 8.230 nan 0.000 0.440 183 R N -1.641 118.878 120.500 0.031 0.000 2.359 183 R HA 0.068 4.408 4.340 0.000 0.000 0.231 183 R C 1.693 178.010 176.300 0.029 0.000 0.913 183 R CA -0.131 55.980 56.100 0.020 0.000 1.075 183 R CB -0.011 30.305 30.300 0.026 0.000 1.087 183 R HN 0.209 nan 8.270 nan 0.000 0.515 184 L N 1.368 122.617 121.223 0.043 0.000 2.093 184 L HA -0.087 4.253 4.340 0.000 0.000 0.208 184 L C 0.160 177.044 176.870 0.024 0.000 1.085 184 L CA 1.701 56.566 54.840 0.042 0.000 0.755 184 L CB -0.217 41.877 42.059 0.058 0.000 0.904 184 L HN 0.260 nan 8.230 nan 0.000 0.435 185 N N -2.879 115.829 118.700 0.013 0.000 3.373 185 N HA 0.268 5.008 4.740 0.000 0.000 0.275 185 N C -1.531 173.974 175.510 -0.008 0.000 1.489 185 N CA -0.746 52.308 53.050 0.005 0.000 0.872 185 N CB 0.356 38.849 38.487 0.011 0.000 1.555 185 N HN -0.137 nan 8.380 nan 0.000 0.500 186 E N 0.240 120.437 120.200 -0.005 0.000 2.145 186 E HA 0.461 4.811 4.350 0.000 0.000 0.262 186 E C -2.465 174.136 176.600 0.001 0.000 0.883 186 E CA -1.627 54.767 56.400 -0.010 0.000 0.748 186 E CB 1.517 31.214 29.700 -0.005 0.000 1.140 186 E HN 0.451 nan 8.360 nan 0.000 0.417 187 P HA 0.049 nan 4.420 nan 0.000 0.269 187 P C -0.533 176.787 177.300 0.034 0.000 1.209 187 P CA -0.307 62.802 63.100 0.014 0.000 0.776 187 P CB 0.844 32.549 31.700 0.009 0.000 0.876 188 R N 1.791 122.315 120.500 0.041 0.000 2.549 188 R HA 0.388 4.728 4.340 0.000 0.000 0.267 188 R C -0.576 175.790 176.300 0.110 0.000 1.045 188 R CA -0.793 55.344 56.100 0.061 0.000 1.115 188 R CB 0.201 30.516 30.300 0.026 0.000 1.121 188 R HN 0.349 nan 8.270 nan 0.000 0.543 189 Y N 1.360 121.662 120.300 0.004 0.000 2.327 189 Y HA 0.428 4.978 4.550 0.000 0.000 0.336 189 Y C -0.544 175.359 175.900 0.007 0.000 1.035 189 Y CA -1.422 56.682 58.100 0.006 0.000 1.165 189 Y CB 0.750 39.214 38.460 0.006 0.000 1.181 189 Y HN 0.873 nan 8.280 nan 0.000 0.494 190 A N 5.266 127.875 122.820 -0.351 0.000 2.524 190 A HA 0.365 4.685 4.320 0.000 0.000 0.250 190 A C 0.276 177.376 177.584 -0.807 0.000 1.078 190 A CA 0.205 51.992 52.037 -0.417 0.000 0.761 190 A CB -0.718 18.187 19.000 -0.159 0.000 1.012 190 A HN 0.919 nan 8.150 nan 0.000 0.500 191 S N 2.833 118.249 115.700 -0.473 0.000 2.565 191 S HA 0.268 4.738 4.470 0.000 0.000 0.276 191 S C 1.062 175.529 174.600 -0.222 0.000 1.326 191 S CA -0.541 57.433 58.200 -0.376 0.000 1.045 191 S CB 0.843 63.921 63.200 -0.202 0.000 0.918 191 S HN 0.789 nan 8.310 nan 0.000 0.505 192 L N 3.265 124.402 121.223 -0.143 0.000 2.010 192 L HA -0.069 4.271 4.340 0.000 0.000 0.219 192 L C -0.548 176.298 176.870 -0.039 0.000 1.077 192 L CA 2.168 56.980 54.840 -0.047 0.000 0.773 192 L CB -1.447 40.613 42.059 0.001 0.000 0.892 192 L HN 0.640 nan 8.230 nan 0.000 0.436 193 P HA -0.122 nan 4.420 nan 0.000 0.220 193 P C 0.887 178.167 177.300 -0.033 0.000 1.148 193 P CA 1.405 64.487 63.100 -0.029 0.000 0.803 193 P CB -0.200 31.484 31.700 -0.027 0.000 0.782 194 N N 0.051 118.719 118.700 -0.053 0.000 2.216 194 N HA -0.015 4.725 4.740 0.000 0.000 0.183 194 N C 1.990 177.477 175.510 -0.039 0.000 1.017 194 N CA 0.732 53.752 53.050 -0.050 0.000 0.861 194 N CB -0.787 37.656 38.487 -0.074 0.000 0.986 194 N HN 0.220 nan 8.380 nan 0.000 0.428 195 I N 0.352 120.897 120.570 -0.043 0.000 2.226 195 I HA -0.224 3.946 4.170 0.000 0.000 0.245 195 I C 2.014 178.128 176.117 -0.005 0.000 1.100 195 I CA 0.893 62.182 61.300 -0.018 0.000 1.374 195 I CB -0.130 37.867 38.000 -0.005 0.000 1.057 195 I HN 0.091 nan 8.210 nan 0.000 0.413 196 M N 0.388 119.984 119.600 -0.007 0.000 2.123 196 M HA -0.173 4.307 4.480 0.000 0.000 0.263 196 M C 2.345 178.643 176.300 -0.003 0.000 1.069 196 M CA 1.623 56.922 55.300 -0.002 0.000 1.133 196 M CB -1.039 31.560 32.600 -0.002 0.000 1.356 196 M HN 0.146 nan 8.290 nan 0.000 0.415 197 K N 0.375 120.771 120.400 -0.008 0.000 2.103 197 K HA -0.107 4.213 4.320 0.000 0.000 0.207 197 K C 1.857 178.454 176.600 -0.004 0.000 1.048 197 K CA 1.483 57.766 56.287 -0.007 0.000 0.930 197 K CB -0.054 32.439 32.500 -0.012 0.000 0.716 197 K HN 0.226 nan 8.250 nan 0.000 0.444 198 A N 1.577 124.394 122.820 -0.005 0.000 2.024 198 A HA -0.167 4.153 4.320 0.000 0.000 0.220 198 A C 1.654 179.240 177.584 0.004 0.000 1.164 198 A CA 1.504 53.541 52.037 -0.001 0.000 0.643 198 A CB -0.324 18.676 19.000 -0.001 0.000 0.806 198 A HN 0.235 nan 8.150 nan 0.000 0.451 199 K N -0.273 120.130 120.400 0.005 0.000 2.362 199 K HA -0.041 4.279 4.320 0.000 0.000 0.200 199 K C 1.010 177.614 176.600 0.006 0.000 1.046 199 K CA 1.071 57.362 56.287 0.007 0.000 0.952 199 K CB -0.125 32.379 32.500 0.007 0.000 0.753 199 K HN 0.309 nan 8.250 nan 0.000 0.466 200 K N 0.787 121.190 120.400 0.004 0.000 2.374 200 K HA 0.130 4.450 4.320 0.000 0.000 0.196 200 K C 0.181 176.784 176.600 0.005 0.000 1.023 200 K CA 0.179 56.469 56.287 0.004 0.000 1.103 200 K CB 0.454 32.956 32.500 0.003 0.000 0.848 200 K HN -0.004 nan 8.250 nan 0.000 0.528 201 K N 0.776 121.179 120.400 0.006 0.000 2.098 201 K HA 0.257 4.577 4.320 0.000 0.000 0.257 201 K C -2.510 174.097 176.600 0.010 0.000 0.999 201 K CA -2.129 54.163 56.287 0.008 0.000 0.924 201 K CB 0.583 33.087 32.500 0.007 0.000 1.028 201 K HN -0.239 nan 8.250 nan 0.000 0.466 202 P HA 0.053 nan 4.420 nan 0.000 0.271 202 P C -1.188 176.123 177.300 0.018 0.000 1.233 202 P CA 0.095 63.204 63.100 0.015 0.000 0.764 202 P CB 0.324 32.033 31.700 0.016 0.000 0.825 203 L N 4.101 125.336 121.223 0.019 0.000 2.462 203 L HA 0.291 4.631 4.340 0.000 0.000 0.255 203 L C -0.614 176.271 176.870 0.025 0.000 1.076 203 L CA -0.503 54.351 54.840 0.023 0.000 0.920 203 L CB 0.471 42.542 42.059 0.020 0.000 1.214 203 L HN 0.232 nan 8.230 nan 0.000 0.472 204 D N 3.741 124.160 120.400 0.031 0.000 2.383 204 D HA 0.016 4.656 4.640 0.000 0.000 0.252 204 D C -0.282 176.042 176.300 0.040 0.000 1.166 204 D CA 0.342 54.362 54.000 0.034 0.000 0.879 204 D CB 1.547 42.372 40.800 0.042 0.000 1.164 204 D HN 0.501 nan 8.370 nan 0.000 0.462 205 E N 2.658 122.877 120.200 0.032 0.000 2.109 205 E HA 0.226 4.576 4.350 0.000 0.000 0.278 205 E C -0.766 175.854 176.600 0.033 0.000 0.954 205 E CA -0.522 55.898 56.400 0.034 0.000 0.779 205 E CB 0.816 30.531 29.700 0.024 0.000 1.093 205 E HN 0.259 nan 8.360 nan 0.000 0.401 206 K N 1.840 122.274 120.400 0.056 0.000 2.261 206 K HA 0.491 4.811 4.320 0.000 0.000 0.242 206 K C -0.758 175.881 176.600 0.065 0.000 1.083 206 K CA -0.898 55.416 56.287 0.046 0.000 0.880 206 K CB 2.100 34.639 32.500 0.064 0.000 1.353 206 K HN 0.357 nan 8.250 nan 0.000 0.486 207 T N -1.051 113.533 114.554 0.049 0.000 2.906 207 T HA 0.419 4.769 4.350 0.000 0.000 0.295 207 T C 0.646 175.409 174.700 0.105 0.000 1.061 207 T CA -0.042 62.095 62.100 0.062 0.000 1.000 207 T CB 1.609 70.491 68.868 0.023 0.000 1.103 207 T HN 0.593 nan 8.240 nan 0.000 0.486 208 A N 2.499 125.386 122.820 0.112 0.000 1.971 208 A HA -0.026 4.294 4.320 0.000 0.000 0.222 208 A C 2.504 180.154 177.584 0.111 0.000 1.182 208 A CA 2.719 54.838 52.037 0.136 0.000 0.649 208 A CB -1.283 17.761 19.000 0.074 0.000 0.818 208 A HN 1.199 nan 8.150 nan 0.000 0.458 209 A N -0.100 122.747 122.820 0.046 0.000 1.978 209 A HA -0.181 4.139 4.320 0.000 0.000 0.220 209 A C 1.545 179.109 177.584 -0.034 0.000 1.170 209 A CA 1.798 53.841 52.037 0.010 0.000 0.636 209 A CB -0.574 18.423 19.000 -0.005 0.000 0.810 209 A HN 0.478 nan 8.150 nan 0.000 0.448 210 D N -1.990 118.352 120.400 -0.097 0.000 2.392 210 D HA -0.060 4.580 4.640 0.000 0.000 0.228 210 D C 0.305 176.298 176.300 -0.513 0.000 1.003 210 D CA 1.003 54.821 54.000 -0.302 0.000 0.917 210 D CB -0.158 40.395 40.800 -0.411 0.000 0.890 210 D HN 0.707 nan 8.370 nan 0.000 0.532 211 Y N -1.136 119.159 120.300 -0.009 0.000 2.563 211 Y HA 0.317 4.867 4.550 0.000 0.000 0.250 211 Y C 1.330 177.221 175.900 -0.014 0.000 1.126 211 Y CA -0.229 57.864 58.100 -0.012 0.000 1.231 211 Y CB 0.783 39.234 38.460 -0.016 0.000 1.288 211 Y HN -0.083 nan 8.280 nan 0.000 0.537 212 G N 1.554 110.412 108.800 0.095 0.000 2.385 212 G HA2 -0.151 3.809 3.960 0.000 0.000 0.294 212 G HA3 -0.151 3.809 3.960 0.000 0.000 0.294 212 G C -0.885 174.050 174.900 0.058 0.000 1.070 212 G CA 0.217 45.350 45.100 0.056 0.000 1.172 212 G HN 0.129 nan 8.290 nan 0.000 0.516 213 V N 0.821 120.771 119.914 0.060 0.000 2.482 213 V HA 0.389 4.509 4.120 0.000 0.000 0.295 213 V C -0.124 175.986 176.094 0.026 0.000 1.026 213 V CA -0.617 61.706 62.300 0.038 0.000 0.856 213 V CB 2.010 33.855 31.823 0.036 0.000 1.001 213 V HN 0.551 nan 8.190 nan 0.000 0.424 214 D N 3.796 124.205 120.400 0.014 0.000 2.435 214 D HA 0.061 4.701 4.640 0.000 0.000 0.230 214 D C 0.327 176.631 176.300 0.006 0.000 1.215 214 D CA 0.077 54.083 54.000 0.010 0.000 0.947 214 D CB 1.443 42.246 40.800 0.005 0.000 1.048 214 D HN 0.304 nan 8.370 nan 0.000 0.512 215 V N 3.954 123.873 119.914 0.009 0.000 2.670 215 V HA 0.350 4.470 4.120 0.000 0.000 0.344 215 V C 0.115 176.210 176.094 0.003 0.000 1.648 215 V CA 0.079 62.382 62.300 0.005 0.000 1.673 215 V CB -1.311 30.517 31.823 0.009 0.000 1.382 215 V HN 0.634 nan 8.190 nan 0.000 0.503 216 A N 4.745 127.566 122.820 0.001 0.000 2.290 216 A HA 0.817 5.137 4.320 0.000 0.000 0.310 216 A C -2.385 175.198 177.584 -0.001 0.000 1.202 216 A CA -1.583 50.454 52.037 0.001 0.000 0.837 216 A CB 0.573 19.574 19.000 0.001 0.000 1.139 216 A HN 0.555 nan 8.150 nan 0.000 0.509 217 P HA 0.190 nan 4.420 nan 0.000 0.268 217 P C 0.415 177.713 177.300 -0.003 0.000 1.204 217 P CA -0.243 62.856 63.100 -0.002 0.000 0.768 217 P CB 0.607 32.306 31.700 -0.001 0.000 0.842 218 R N 1.379 121.876 120.500 -0.004 0.000 2.206 218 R HA 0.184 4.524 4.340 0.000 0.000 0.198 218 R C 0.058 176.356 176.300 -0.003 0.000 0.986 218 R CA 0.421 56.518 56.100 -0.004 0.000 1.029 218 R CB -0.293 30.003 30.300 -0.006 0.000 0.966 218 R HN 0.348 nan 8.270 nan 0.000 0.487 219 L N 1.997 123.218 121.223 -0.003 0.000 2.287 219 L HA 0.265 4.605 4.340 0.000 0.000 0.287 219 L C -0.137 176.733 176.870 -0.001 0.000 1.022 219 L CA -0.109 54.729 54.840 -0.002 0.000 0.814 219 L CB 1.597 43.655 42.059 -0.003 0.000 1.217 219 L HN -0.090 nan 8.230 nan 0.000 0.420 220 E N 2.170 122.370 120.200 -0.001 0.000 2.174 220 E HA 0.304 4.654 4.350 0.000 0.000 0.282 220 E C -0.824 175.776 176.600 0.000 0.000 0.992 220 E CA -0.640 55.760 56.400 0.000 0.000 0.803 220 E CB 2.559 32.259 29.700 0.000 0.000 1.090 220 E HN 0.301 nan 8.360 nan 0.000 0.396 221 V N 5.724 125.639 119.914 0.001 0.000 2.389 221 V HA 0.005 4.125 4.120 0.000 0.000 0.264 221 V C 0.944 177.039 176.094 0.002 0.000 1.049 221 V CA 0.051 62.352 62.300 0.002 0.000 0.932 221 V CB 0.754 32.578 31.823 0.002 0.000 1.011 221 V HN 0.662 nan 8.190 nan 0.000 0.475 222 V N 4.012 123.927 119.914 0.001 0.000 2.788 222 V HA 0.318 4.438 4.120 0.000 0.000 0.251 222 V C 0.684 176.779 176.094 0.002 0.000 1.068 222 V CA 1.273 63.574 62.300 0.001 0.000 1.090 222 V CB -0.589 31.235 31.823 0.001 0.000 0.710 222 V HN 1.228 nan 8.190 nan 0.000 0.467 223 S N -1.783 113.918 115.700 0.002 0.000 2.645 223 S HA 0.620 5.090 4.470 0.000 0.000 0.268 223 S C -1.341 173.261 174.600 0.003 0.000 1.110 223 S CA 0.022 58.223 58.200 0.002 0.000 0.823 223 S CB 1.579 64.781 63.200 0.002 0.000 1.091 223 S HN 1.400 nan 8.310 nan 0.000 0.466 224 V N 1.758 121.674 119.914 0.003 0.000 2.777 224 V HA 0.874 4.994 4.120 0.000 0.000 0.306 224 V C -0.809 175.287 176.094 0.004 0.000 1.112 224 V CA -0.279 62.023 62.300 0.004 0.000 0.917 224 V CB 1.770 33.596 31.823 0.005 0.000 1.018 224 V HN 1.392 nan 8.190 nan 0.000 0.426 225 R N 3.558 124.060 120.500 0.004 0.000 3.018 225 R HA 0.748 5.088 4.340 0.000 0.000 0.243 225 R C -0.698 175.604 176.300 0.004 0.000 1.315 225 R CA -0.887 55.215 56.100 0.003 0.000 1.039 225 R CB 1.545 31.846 30.300 0.003 0.000 1.315 225 R HN 0.626 nan 8.270 nan 0.000 0.492 226 E N 1.634 121.836 120.200 0.003 0.000 2.301 226 E HA 0.299 4.649 4.350 0.000 0.000 0.275 226 E C -1.763 174.839 176.600 0.004 0.000 1.030 226 E CA -2.224 54.178 56.400 0.004 0.000 0.852 226 E CB 0.966 30.668 29.700 0.003 0.000 1.060 226 E HN 0.461 nan 8.360 nan 0.000 0.401 227 P HA -0.082 nan 4.420 nan 0.000 0.285 227 P C -0.587 176.715 177.300 0.003 0.000 1.282 227 P CA -0.175 62.927 63.100 0.004 0.000 0.778 227 P CB 0.292 31.995 31.700 0.005 0.000 1.222 228 E N 0.272 120.474 120.200 0.003 0.000 2.614 228 E HA -0.019 4.331 4.350 0.000 0.000 0.245 228 E C 0.171 176.772 176.600 0.002 0.000 1.039 228 E CA -0.000 56.401 56.400 0.002 0.000 0.948 228 E CB -0.524 29.177 29.700 0.002 0.000 0.937 228 E HN 0.542 nan 8.360 nan 0.000 0.498 229 G N 6.060 114.861 108.800 0.002 0.000 2.716 229 G HA2 0.002 3.962 3.960 0.000 0.000 0.296 229 G HA3 0.002 3.962 3.960 0.000 0.000 0.296 229 G C 0.382 175.283 174.900 0.001 0.000 0.811 229 G CA -0.392 44.709 45.100 0.001 0.000 1.758 229 G HN 0.610 nan 8.290 nan 0.000 0.512 230 R N 1.289 121.790 120.500 0.001 0.000 2.756 230 R HA 0.085 4.425 4.340 0.000 0.000 0.264 230 R C 0.200 176.500 176.300 0.001 0.000 1.026 230 R CA -0.288 55.813 56.100 0.001 0.000 1.121 230 R CB 0.421 30.721 30.300 0.001 0.000 0.999 230 R HN 0.196 nan 8.270 nan 0.000 0.449 231 K N 3.784 124.185 120.400 0.001 0.000 2.292 231 K HA 0.183 4.503 4.320 0.000 0.000 0.290 231 K C 0.189 176.789 176.600 0.000 0.000 1.083 231 K CA 0.747 57.034 56.287 0.000 0.000 0.918 231 K CB 0.253 32.753 32.500 0.000 0.000 1.089 231 K HN 0.740 nan 8.250 nan 0.000 0.473 232 A N 3.381 126.202 122.820 0.000 0.000 5.365 232 A HA -0.027 4.293 4.320 0.000 0.000 0.458 232 A C 0.846 178.430 177.584 0.000 0.000 1.550 232 A CA 1.403 53.440 52.037 -0.000 0.000 1.229 232 A CB -1.806 17.193 19.000 -0.000 0.000 1.544 232 A HN 1.366 nan 8.150 nan 0.000 0.543 233 G N -3.591 105.209 108.800 -0.000 0.000 2.361 233 G HA2 0.609 4.569 3.960 0.000 0.000 0.299 233 G HA3 0.609 4.569 3.960 0.000 0.000 0.299 233 G C -1.367 173.533 174.900 -0.000 0.000 1.544 233 G CA -0.167 44.933 45.100 -0.000 0.000 0.860 233 G HN 1.289 nan 8.290 nan 0.000 0.610 234 I N 0.115 120.685 120.570 -0.000 0.000 2.569 234 I HA 0.512 4.682 4.170 0.000 0.000 0.296 234 I C -0.002 176.115 176.117 -0.000 0.000 1.028 234 I CA -0.686 60.614 61.300 -0.000 0.000 1.082 234 I CB 2.387 40.387 38.000 -0.000 0.000 1.264 234 I HN 0.298 nan 8.210 nan 0.000 0.429 235 K N 4.917 125.316 120.400 -0.000 0.000 2.367 235 K HA 0.586 4.906 4.320 0.000 0.000 0.263 235 K C -0.666 175.934 176.600 -0.000 0.000 1.000 235 K CA -0.720 55.567 56.287 -0.000 0.000 0.891 235 K CB 1.856 34.355 32.500 -0.001 0.000 1.117 235 K HN 0.540 nan 8.250 nan 0.000 0.443 236 V N -0.491 119.422 119.914 -0.000 0.000 2.904 236 V HA 0.574 4.694 4.120 0.000 0.000 0.305 236 V C 0.753 176.847 176.094 -0.000 0.000 1.067 236 V CA -0.247 62.053 62.300 -0.000 0.000 1.044 236 V CB 1.486 33.309 31.823 -0.000 0.000 1.050 236 V HN 0.830 nan 8.190 nan 0.000 0.475 237 G N 0.899 109.698 108.800 -0.000 0.000 3.690 237 G HA2 0.509 4.469 3.960 0.000 0.000 0.283 237 G HA3 0.509 4.469 3.960 0.000 0.000 0.283 237 G C 0.183 175.083 174.900 -0.000 0.000 1.057 237 G CA 0.586 45.686 45.100 -0.001 0.000 0.821 237 G HN 1.337 nan 8.290 nan 0.000 0.526 238 S N -1.743 113.957 115.700 -0.000 0.000 2.597 238 S HA 0.190 4.660 4.470 0.000 0.000 0.274 238 S C 0.815 175.415 174.600 -0.000 0.000 1.132 238 S CA -0.171 58.029 58.200 -0.000 0.000 0.835 238 S CB 0.932 64.132 63.200 -0.000 0.000 1.092 238 S HN 0.014 nan 8.310 nan 0.000 0.457 239 V N 2.425 122.339 119.914 -0.000 0.000 2.343 239 V HA -0.086 4.034 4.120 0.000 0.000 0.247 239 V C 2.051 178.145 176.094 -0.000 0.000 1.051 239 V CA 2.330 64.630 62.300 -0.000 0.000 1.036 239 V CB -0.668 31.155 31.823 -0.000 0.000 0.654 239 V HN 0.883 nan 8.190 nan 0.000 0.451 240 D N -0.278 120.122 120.400 -0.000 0.000 2.149 240 D HA -0.215 4.425 4.640 0.000 0.000 0.198 240 D C 2.154 178.454 176.300 -0.000 0.000 0.990 240 D CA 1.480 55.480 54.000 -0.000 0.000 0.839 240 D CB -0.094 40.705 40.800 -0.000 0.000 0.948 240 D HN 0.574 nan 8.370 nan 0.000 0.460 241 E N -0.316 119.884 120.200 -0.000 0.000 2.274 241 E HA -0.110 4.240 4.350 0.000 0.000 0.194 241 E C 1.967 178.566 176.600 -0.000 0.000 0.996 241 E CA 0.067 56.467 56.400 -0.000 0.000 0.840 241 E CB 0.132 29.832 29.700 -0.000 0.000 0.772 241 E HN 0.074 nan 8.360 nan 0.000 0.491 242 L N -0.269 120.954 121.223 -0.000 0.000 2.084 242 L HA -0.064 4.276 4.340 0.000 0.000 0.202 242 L C 2.108 178.977 176.870 -0.000 0.000 1.074 242 L CA 1.136 55.976 54.840 -0.000 0.000 0.757 242 L CB -0.363 41.696 42.059 -0.000 0.000 0.918 242 L HN -0.039 nan 8.230 nan 0.000 0.444 243 V N 0.231 120.145 119.914 -0.000 0.000 2.295 243 V HA -0.129 3.991 4.120 0.000 0.000 0.246 243 V C 1.879 177.973 176.094 -0.000 0.000 1.049 243 V CA 1.605 63.904 62.300 -0.000 0.000 1.024 243 V CB -1.477 30.346 31.823 -0.000 0.000 0.648 243 V HN 0.583 nan 8.190 nan 0.000 0.447 244 G N 0.288 109.088 108.800 -0.000 0.000 3.455 244 G HA2 0.229 4.189 3.960 0.000 0.000 0.250 244 G HA3 0.229 4.189 3.960 0.000 0.000 0.250 244 G C 0.427 175.327 174.900 -0.000 0.000 1.071 244 G CA 0.042 45.142 45.100 -0.000 0.000 1.812 244 G HN 0.482 nan 8.290 nan 0.000 0.643 245 K N 0.594 120.994 120.400 -0.000 0.000 3.513 245 K HA 0.256 4.576 4.320 0.000 0.000 0.164 245 K C -0.475 176.124 176.600 -0.000 0.000 1.041 245 K CA -0.288 55.998 56.287 -0.000 0.000 0.761 245 K CB -0.035 32.465 32.500 -0.000 0.000 0.811 245 K HN 0.241 nan 8.250 nan 0.000 0.510 246 L N 0.000 121.223 121.223 -0.000 0.000 2.949 246 L HA 0.000 4.340 4.340 0.000 0.000 0.249 246 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 246 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502