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 3n0m_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDIVASTQLP NTIKTITNDL RKLGLKKGXT VIVHSSLSSI GWISGGAVAV DATA SEQUENCE VEALXEVITE EGTIIXPTQS SDLSDPKHWS RPPVPEEWWQ IIRDNVPAFE DATA SEQUENCE PHITPTRAXG KVVECFRTYP NVVRSNHPLG SFAAWGRHAE EITVNQSLSX DATA SEQUENCE SLGEESPLRK IYDLDGYILL IGVGYDSNTS VGLSEVRSGA CELIKVGAPI DATA SEQUENCE IENGERVWKE FVDXDYDSDK FVEIGVEFEQ KGTVTXGKIG NAKCRLXKQR DATA SEQUENCE DIVDFGTEWF RKK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.519 175.510 0.015 0.000 1.280 2 N CA 0.000 53.056 53.050 0.010 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 D N 2.042 122.458 120.400 0.027 0.000 2.084 3 D HA 0.036 4.673 4.640 -0.005 0.000 0.194 3 D C 1.973 178.299 176.300 0.043 0.000 0.990 3 D CA 1.044 55.061 54.000 0.028 0.000 0.826 3 D CB -0.264 40.553 40.800 0.028 0.000 0.971 3 D HN 0.303 nan 8.370 nan 0.000 0.453 4 I N 0.696 121.307 120.570 0.069 0.000 2.185 4 I HA -0.309 3.858 4.170 -0.005 0.000 0.246 4 I C 2.757 178.952 176.117 0.130 0.000 1.088 4 I CA 1.370 62.736 61.300 0.110 0.000 1.347 4 I CB -0.707 37.386 38.000 0.155 0.000 1.041 4 I HN -0.014 nan 8.210 nan 0.000 0.415 5 V N 0.743 120.707 119.914 0.082 0.000 2.307 5 V HA -0.227 3.890 4.120 -0.005 0.000 0.245 5 V C 2.725 178.809 176.094 -0.017 0.000 1.045 5 V CA 2.664 64.952 62.300 -0.020 0.000 1.024 5 V CB -1.038 30.703 31.823 -0.137 0.000 0.651 5 V HN 0.355 nan 8.190 nan 0.000 0.449 6 A N 0.886 123.701 122.820 -0.008 0.000 1.933 6 A HA -0.125 4.192 4.320 -0.005 0.000 0.218 6 A C 2.427 180.016 177.584 0.009 0.000 1.175 6 A CA 2.228 54.260 52.037 -0.008 0.000 0.628 6 A CB -0.831 18.166 19.000 -0.005 0.000 0.814 6 A HN 1.217 nan 8.150 nan 0.000 0.444 7 S N -0.701 115.015 115.700 0.027 0.000 2.701 7 S HA 0.168 4.635 4.470 -0.005 0.000 0.220 7 S C 0.227 174.853 174.600 0.042 0.000 0.954 7 S CA 0.333 58.552 58.200 0.031 0.000 0.936 7 S CB -0.499 62.721 63.200 0.034 0.000 0.777 7 S HN 0.338 nan 8.310 nan 0.000 0.518 8 T N 1.788 116.372 114.554 0.049 0.000 2.824 8 T HA 0.383 4.730 4.350 -0.005 0.000 0.282 8 T C 0.496 175.222 174.700 0.042 0.000 0.993 8 T CA -0.558 61.583 62.100 0.067 0.000 0.967 8 T CB 2.038 70.987 68.868 0.134 0.000 0.960 8 T HN 0.124 nan 8.240 nan 0.000 0.441 9 Q N 2.979 122.803 119.800 0.039 0.000 2.008 9 Q HA 0.254 4.592 4.340 -0.005 0.000 0.196 9 Q C -0.140 175.877 176.000 0.028 0.000 0.973 9 Q CA 1.363 57.181 55.803 0.025 0.000 0.826 9 Q CB 0.074 28.825 28.738 0.022 0.000 0.894 9 Q HN 0.677 nan 8.270 nan 0.000 0.439 10 L N 1.215 122.466 121.223 0.047 0.000 2.371 10 L HA 0.538 4.875 4.340 -0.005 0.000 0.262 10 L C -2.270 174.668 176.870 0.114 0.000 1.006 10 L CA -2.620 52.256 54.840 0.060 0.000 0.818 10 L CB 2.104 44.190 42.059 0.045 0.000 1.354 10 L HN 0.151 nan 8.230 nan 0.000 0.415 11 P HA 0.078 nan 4.420 nan 0.000 0.271 11 P C -1.303 176.096 177.300 0.165 0.000 1.216 11 P CA -0.308 62.975 63.100 0.305 0.000 0.776 11 P CB 0.448 32.416 31.700 0.446 0.000 0.881 12 N N 1.101 119.868 118.700 0.112 0.000 2.530 12 N HA 0.247 4.985 4.740 -0.005 0.000 0.273 12 N C 0.541 176.034 175.510 -0.028 0.000 1.173 12 N CA 0.310 53.369 53.050 0.015 0.000 0.967 12 N CB 0.954 39.422 38.487 -0.030 0.000 1.109 12 N HN 0.549 nan 8.380 nan 0.000 0.453 13 T N -2.775 111.763 114.554 -0.027 0.000 2.838 13 T HA 0.433 4.781 4.350 -0.005 0.000 0.292 13 T C 1.585 176.257 174.700 -0.046 0.000 1.113 13 T CA -0.784 61.293 62.100 -0.038 0.000 1.008 13 T CB 0.627 69.493 68.868 -0.002 0.000 1.259 13 T HN 0.269 nan 8.240 nan 0.000 0.520 14 I N 0.501 121.043 120.570 -0.046 0.000 2.151 14 I HA -0.227 3.940 4.170 -0.005 0.000 0.243 14 I C 3.026 179.123 176.117 -0.033 0.000 1.080 14 I CA 2.050 63.323 61.300 -0.045 0.000 1.339 14 I CB -0.519 37.460 38.000 -0.035 0.000 1.039 14 I HN 0.750 nan 8.210 nan 0.000 0.409 15 K N 0.964 121.352 120.400 -0.020 0.000 2.002 15 K HA -0.201 4.117 4.320 -0.005 0.000 0.209 15 K C 2.231 178.822 176.600 -0.015 0.000 1.048 15 K CA 2.207 58.486 56.287 -0.013 0.000 0.930 15 K CB -1.401 31.096 32.500 -0.004 0.000 0.714 15 K HN 0.695 nan 8.250 nan 0.000 0.438 16 T N -0.367 114.179 114.554 -0.013 0.000 2.674 16 T HA -0.070 4.277 4.350 -0.005 0.000 0.265 16 T C 2.130 176.817 174.700 -0.023 0.000 1.039 16 T CA 1.782 63.875 62.100 -0.012 0.000 1.150 16 T CB -0.636 68.230 68.868 -0.002 0.000 0.864 16 T HN 0.409 nan 8.240 nan 0.000 0.427 17 I N 1.723 122.273 120.570 -0.034 0.000 2.163 17 I HA -0.208 3.959 4.170 -0.005 0.000 0.243 17 I C 2.964 179.053 176.117 -0.046 0.000 1.085 17 I CA 1.670 62.943 61.300 -0.046 0.000 1.347 17 I CB -0.976 36.985 38.000 -0.065 0.000 1.044 17 I HN 0.315 nan 8.210 nan 0.000 0.408 18 T N 0.632 115.160 114.554 -0.043 0.000 2.684 18 T HA -0.169 4.178 4.350 -0.005 0.000 0.267 18 T C 1.748 176.428 174.700 -0.032 0.000 1.036 18 T CA 1.470 63.547 62.100 -0.040 0.000 1.148 18 T CB -0.391 68.457 68.868 -0.033 0.000 0.863 18 T HN 0.354 nan 8.240 nan 0.000 0.436 19 N N 1.190 119.875 118.700 -0.025 0.000 2.069 19 N HA -0.143 4.594 4.740 -0.005 0.000 0.191 19 N C 1.557 177.052 175.510 -0.025 0.000 1.031 19 N CA 1.531 54.569 53.050 -0.021 0.000 0.852 19 N CB -0.380 38.098 38.487 -0.015 0.000 1.018 19 N HN 0.381 nan 8.380 nan 0.000 0.423 20 D N 1.295 121.679 120.400 -0.027 0.000 2.104 20 D HA -0.096 4.541 4.640 -0.005 0.000 0.194 20 D C 2.241 178.520 176.300 -0.035 0.000 0.994 20 D CA 0.547 54.530 54.000 -0.028 0.000 0.830 20 D CB -0.507 40.276 40.800 -0.028 0.000 0.959 20 D HN 0.228 nan 8.370 nan 0.000 0.452 21 L N 0.206 121.403 121.223 -0.043 0.000 2.079 21 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 21 L C 2.579 179.418 176.870 -0.052 0.000 1.081 21 L CA 1.192 56.001 54.840 -0.052 0.000 0.752 21 L CB -0.214 41.809 42.059 -0.061 0.000 0.896 21 L HN -0.006 nan 8.230 nan 0.000 0.433 22 R N 0.092 120.566 120.500 -0.044 0.000 2.075 22 R HA -0.109 4.228 4.340 -0.005 0.000 0.226 22 R C 2.726 179.003 176.300 -0.039 0.000 1.114 22 R CA 1.386 57.461 56.100 -0.042 0.000 0.972 22 R CB -0.368 29.912 30.300 -0.032 0.000 0.869 22 R HN 0.281 nan 8.270 nan 0.000 0.437 23 K N 1.074 121.456 120.400 -0.031 0.000 2.103 23 K HA -0.121 4.196 4.320 -0.005 0.000 0.207 23 K C 1.875 178.458 176.600 -0.029 0.000 1.048 23 K CA 1.591 57.863 56.287 -0.026 0.000 0.930 23 K CB -0.891 31.597 32.500 -0.020 0.000 0.716 23 K HN 0.081 nan 8.250 nan 0.000 0.444 24 L N -1.022 120.181 121.223 -0.034 0.000 2.291 24 L HA 0.220 4.557 4.340 -0.005 0.000 0.214 24 L C 1.748 178.591 176.870 -0.044 0.000 1.120 24 L CA 2.132 56.952 54.840 -0.034 0.000 0.799 24 L CB 0.202 42.239 42.059 -0.037 0.000 0.925 24 L HN 0.691 nan 8.230 nan 0.000 0.446 25 G N -1.959 106.804 108.800 -0.061 0.000 2.227 25 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.168 25 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.168 25 G C -0.005 174.807 174.900 -0.146 0.000 1.006 25 G CA -0.025 45.022 45.100 -0.089 0.000 0.684 25 G HN 0.177 nan 8.290 nan 0.000 0.489 26 L N 1.827 122.973 121.223 -0.128 0.000 2.453 26 L HA 0.553 4.890 4.340 -0.005 0.000 0.272 26 L C 0.803 177.604 176.870 -0.115 0.000 1.182 26 L CA 0.814 55.566 54.840 -0.146 0.000 0.858 26 L CB 0.859 42.854 42.059 -0.106 0.000 1.120 26 L HN 0.490 nan 8.230 nan 0.000 0.474 27 K N 2.026 122.354 120.400 -0.121 0.000 2.536 27 K HA 0.404 4.721 4.320 -0.005 0.000 0.269 27 K C -1.072 175.502 176.600 -0.043 0.000 0.965 27 K CA -1.220 55.023 56.287 -0.074 0.000 0.860 27 K CB 1.218 33.672 32.500 -0.076 0.000 1.423 27 K HN 0.198 nan 8.250 nan 0.000 0.438 28 K N 0.929 121.319 120.400 -0.016 0.000 2.504 28 K HA 0.145 4.463 4.320 -0.005 0.000 0.278 28 K C 0.243 176.846 176.600 0.006 0.000 1.025 28 K CA 1.914 58.205 56.287 0.005 0.000 1.093 28 K CB -0.561 31.943 32.500 0.007 0.000 0.873 28 K HN 0.874 nan 8.250 nan 0.000 0.483 32 V N 4.739 124.725 119.914 0.120 0.000 2.733 32 V HA 0.772 4.889 4.120 -0.005 0.000 0.306 32 V C -1.076 175.046 176.094 0.046 0.000 1.084 32 V CA -0.889 61.470 62.300 0.099 0.000 0.905 32 V CB 1.786 33.639 31.823 0.049 0.000 1.010 32 V HN 0.932 nan 8.190 nan 0.000 0.424 33 I N 6.746 127.342 120.570 0.043 0.000 2.359 33 I HA 0.698 4.865 4.170 -0.005 0.000 0.294 33 I C -1.058 175.002 176.117 -0.095 0.000 0.987 33 I CA -0.297 60.991 61.300 -0.019 0.000 1.225 33 I CB 1.538 39.569 38.000 0.052 0.000 1.366 33 I HN 0.487 nan 8.210 nan 0.000 0.466 34 V N 7.233 126.984 119.914 -0.272 0.000 2.604 34 V HA 0.524 4.642 4.120 -0.005 0.000 0.305 34 V C -0.622 175.204 176.094 -0.447 0.000 1.043 34 V CA -0.601 61.540 62.300 -0.266 0.000 0.888 34 V CB 1.700 33.369 31.823 -0.256 0.000 0.995 34 V HN 0.644 nan 8.190 nan 0.000 0.429 35 H N 2.582 121.602 119.070 -0.083 0.000 2.667 35 H HA 0.737 5.281 4.556 -0.019 0.000 0.353 35 H C -0.517 174.764 175.328 -0.078 0.000 1.072 35 H CA -0.406 55.598 56.048 -0.073 0.000 1.214 35 H CB 2.370 32.096 29.762 -0.060 0.000 1.600 35 H HN 0.756 nan 8.280 nan 0.000 0.527 36 S N 1.436 117.157 115.700 0.035 0.000 2.550 36 S HA 0.394 4.861 4.470 -0.005 0.000 0.270 36 S C -0.819 173.775 174.600 -0.011 0.000 1.145 36 S CA -0.955 57.239 58.200 -0.010 0.000 0.852 36 S CB 2.349 65.515 63.200 -0.056 0.000 1.119 36 S HN 0.489 nan 8.310 nan 0.000 0.465 37 S N 1.777 117.467 115.700 -0.017 0.000 2.566 37 S HA 0.435 4.902 4.470 -0.005 0.000 0.324 37 S C 0.579 175.163 174.600 -0.028 0.000 1.081 37 S CA -0.838 57.352 58.200 -0.017 0.000 1.105 37 S CB 0.802 63.996 63.200 -0.010 0.000 0.981 37 S HN 0.871 nan 8.310 nan 0.000 0.464 38 L N 5.843 127.047 121.223 -0.033 0.000 2.046 38 L HA -0.038 4.299 4.340 -0.005 0.000 0.208 38 L C 2.558 179.403 176.870 -0.042 0.000 1.077 38 L CA 2.776 57.587 54.840 -0.049 0.000 0.747 38 L CB -0.946 41.082 42.059 -0.052 0.000 0.896 38 L HN 0.891 nan 8.230 nan 0.000 0.432 39 S N -1.457 114.230 115.700 -0.022 0.000 2.399 39 S HA -0.194 4.273 4.470 -0.005 0.000 0.231 39 S C 2.101 176.700 174.600 -0.001 0.000 1.022 39 S CA 1.109 59.305 58.200 -0.006 0.000 0.983 39 S CB -1.263 61.942 63.200 0.008 0.000 0.803 39 S HN 0.671 nan 8.310 nan 0.000 0.480 40 S N 2.245 117.941 115.700 -0.006 0.000 2.419 40 S HA -0.015 4.453 4.470 -0.005 0.000 0.235 40 S C 1.745 176.343 174.600 -0.004 0.000 1.019 40 S CA 0.994 59.193 58.200 -0.002 0.000 0.982 40 S CB -0.957 62.239 63.200 -0.007 0.000 0.789 40 S HN 0.585 nan 8.310 nan 0.000 0.490 41 I N 1.710 122.271 120.570 -0.015 0.000 2.493 41 I HA 0.147 4.314 4.170 -0.005 0.000 0.254 41 I C 1.649 177.767 176.117 0.002 0.000 1.160 41 I CA 0.792 62.081 61.300 -0.018 0.000 1.445 41 I CB -0.975 36.999 38.000 -0.043 0.000 1.086 41 I HN 0.685 nan 8.210 nan 0.000 0.433 42 G N -0.276 108.535 108.800 0.017 0.000 2.566 42 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.599 42 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.599 42 G C -1.073 173.872 174.900 0.075 0.000 1.292 42 G CA -0.556 44.583 45.100 0.065 0.000 0.922 42 G HN 0.213 nan 8.290 nan 0.000 0.514 43 W N 0.349 121.646 121.300 -0.005 0.000 2.251 43 W HA 0.611 5.270 4.660 -0.002 0.000 0.327 43 W C 0.375 176.891 176.519 -0.005 0.000 1.361 43 W CA 0.113 57.455 57.345 -0.004 0.000 1.234 43 W CB 0.196 29.654 29.460 -0.003 0.000 1.212 43 W HN 0.468 nan 8.180 nan 0.000 0.557 44 I N 5.628 125.620 120.570 -0.964 0.000 2.465 44 I HA 0.069 4.236 4.170 -0.005 0.000 0.291 44 I C 0.140 175.477 176.117 -1.300 0.000 1.014 44 I CA -0.959 59.878 61.300 -0.772 0.000 1.093 44 I CB 1.858 39.584 38.000 -0.457 0.000 1.267 44 I HN 0.254 nan 8.210 nan 0.000 0.431 45 S N 4.492 119.726 115.700 -0.777 0.000 2.437 45 S HA 0.428 4.895 4.470 -0.005 0.000 0.304 45 S C 0.901 175.328 174.600 -0.288 0.000 1.167 45 S CA 0.761 58.673 58.200 -0.479 0.000 1.106 45 S CB -0.441 62.746 63.200 -0.023 0.000 1.099 45 S HN 1.076 nan 8.310 nan 0.000 0.524 46 G N 3.365 111.993 108.800 -0.287 0.000 2.184 46 G HA2 -0.058 3.900 3.960 -0.005 0.000 0.206 46 G HA3 -0.058 3.900 3.960 -0.005 0.000 0.206 46 G C 1.113 175.910 174.900 -0.171 0.000 0.995 46 G CA 0.203 45.208 45.100 -0.159 0.000 0.651 46 G HN 1.702 nan 8.290 nan 0.000 0.511 47 G N 0.618 109.252 108.800 -0.276 0.000 2.661 47 G HA2 0.030 3.987 3.960 -0.005 0.000 0.327 47 G HA3 0.030 3.987 3.960 -0.005 0.000 0.327 47 G C 1.789 176.606 174.900 -0.139 0.000 1.320 47 G CA 2.687 47.656 45.100 -0.218 0.000 0.997 47 G HN 1.935 nan 8.290 nan 0.000 0.543 48 A N -1.432 121.336 122.820 -0.088 0.000 1.948 48 A HA 0.079 4.396 4.320 -0.005 0.000 0.220 48 A C 2.785 180.345 177.584 -0.039 0.000 1.177 48 A CA 3.477 55.481 52.037 -0.055 0.000 0.636 48 A CB -0.700 18.288 19.000 -0.019 0.000 0.815 48 A HN 1.374 nan 8.150 nan 0.000 0.449 49 V N -0.340 119.565 119.914 -0.016 0.000 2.343 49 V HA -0.247 3.870 4.120 -0.005 0.000 0.247 49 V C 3.036 179.117 176.094 -0.021 0.000 1.051 49 V CA 1.918 64.236 62.300 0.031 0.000 1.036 49 V CB -1.224 30.627 31.823 0.046 0.000 0.654 49 V HN 0.640 nan 8.190 nan 0.000 0.451 50 A N -0.172 122.609 122.820 -0.065 0.000 1.902 50 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 50 A C 2.377 179.899 177.584 -0.103 0.000 1.181 50 A CA 2.063 54.049 52.037 -0.084 0.000 0.623 50 A CB -0.661 18.269 19.000 -0.116 0.000 0.818 50 A HN 0.345 nan 8.150 nan 0.000 0.443 51 V N -0.333 119.512 119.914 -0.114 0.000 2.407 51 V HA -0.213 3.904 4.120 -0.005 0.000 0.248 51 V C 2.556 178.549 176.094 -0.169 0.000 1.055 51 V CA 1.881 64.102 62.300 -0.131 0.000 1.049 51 V CB -0.751 30.996 31.823 -0.127 0.000 0.662 51 V HN 0.372 nan 8.190 nan 0.000 0.455 52 V N -0.108 119.700 119.914 -0.176 0.000 2.295 52 V HA -0.198 3.919 4.120 -0.005 0.000 0.246 52 V C 2.572 178.468 176.094 -0.331 0.000 1.049 52 V CA 1.850 63.982 62.300 -0.279 0.000 1.024 52 V CB -0.626 31.022 31.823 -0.292 0.000 0.648 52 V HN 0.566 nan 8.190 nan 0.000 0.447 53 E N 0.405 120.474 120.200 -0.218 0.000 2.106 53 E HA -0.156 4.191 4.350 -0.005 0.000 0.192 53 E C 2.362 178.869 176.600 -0.154 0.000 0.984 53 E CA 1.373 57.667 56.400 -0.176 0.000 0.806 53 E CB -0.421 29.242 29.700 -0.062 0.000 0.750 53 E HN 0.581 nan 8.360 nan 0.000 0.458 54 A N 1.744 124.484 122.820 -0.134 0.000 1.877 54 A HA -0.102 4.216 4.320 -0.005 0.000 0.216 54 A C 1.736 179.243 177.584 -0.127 0.000 1.186 54 A CA 0.706 52.678 52.037 -0.108 0.000 0.620 54 A CB -0.696 18.246 19.000 -0.097 0.000 0.822 54 A HN 0.104 nan 8.150 nan 0.000 0.443 58 V N 1.813 121.725 119.914 -0.004 0.000 2.379 58 V HA -0.026 4.091 4.120 -0.005 0.000 0.243 58 V C 2.161 178.272 176.094 0.028 0.000 1.035 58 V CA 1.458 63.756 62.300 -0.003 0.000 1.035 58 V CB -0.281 31.522 31.823 -0.033 0.000 0.673 58 V HN 0.348 nan 8.190 nan 0.000 0.457 59 I N 0.412 121.018 120.570 0.060 0.000 2.286 59 I HA -0.031 4.136 4.170 -0.005 0.000 0.245 59 I C 1.325 177.539 176.117 0.163 0.000 1.104 59 I CA 1.711 63.077 61.300 0.110 0.000 1.397 59 I CB -1.367 36.732 38.000 0.166 0.000 1.072 59 I HN 0.749 nan 8.210 nan 0.000 0.417 60 T N -0.937 113.778 114.554 0.268 0.000 0.541 60 T HA -0.259 4.088 4.350 -0.005 0.000 0.774 60 T C 0.855 175.633 174.700 0.130 0.000 0.992 60 T CA 0.779 63.042 62.100 0.272 0.000 4.077 60 T CB -0.824 68.112 68.868 0.113 0.000 2.303 60 T HN 0.461 nan 8.240 nan 0.000 0.398 61 E N 0.620 120.773 120.200 -0.079 0.000 2.331 61 E HA -0.138 4.209 4.350 -0.005 0.000 0.199 61 E C 1.767 178.196 176.600 -0.285 0.000 1.008 61 E CA 1.573 57.715 56.400 -0.431 0.000 0.843 61 E CB -0.131 29.386 29.700 -0.305 0.000 0.761 61 E HN 0.682 nan 8.360 nan 0.000 0.507 62 E N -0.426 119.692 120.200 -0.137 0.000 2.442 62 E HA 0.054 4.401 4.350 -0.005 0.000 0.195 62 E C 0.567 177.115 176.600 -0.086 0.000 1.030 62 E CA 0.295 56.627 56.400 -0.114 0.000 0.869 62 E CB 0.518 30.182 29.700 -0.060 0.000 0.857 62 E HN 0.193 nan 8.360 nan 0.000 0.505 63 G N -0.947 107.830 108.800 -0.037 0.000 2.613 63 G HA2 0.528 4.485 3.960 -0.005 0.000 0.303 63 G HA3 0.528 4.485 3.960 -0.005 0.000 0.303 63 G C -0.575 174.346 174.900 0.036 0.000 1.312 63 G CA -0.474 44.646 45.100 0.033 0.000 1.036 63 G HN 0.007 nan 8.290 nan 0.000 0.513 64 T N -0.037 114.595 114.554 0.129 0.000 2.916 64 T HA 0.530 4.877 4.350 -0.005 0.000 0.298 64 T C -0.631 174.206 174.700 0.229 0.000 1.031 64 T CA -0.141 62.067 62.100 0.181 0.000 0.993 64 T CB 1.569 70.545 68.868 0.180 0.000 1.045 64 T HN 0.355 nan 8.240 nan 0.000 0.454 65 I N 3.314 124.083 120.570 0.332 0.000 2.433 65 I HA 0.553 4.720 4.170 -0.005 0.000 0.292 65 I C -0.870 175.398 176.117 0.251 0.000 1.001 65 I CA -0.846 60.588 61.300 0.223 0.000 1.119 65 I CB 1.435 39.532 38.000 0.161 0.000 1.289 65 I HN 0.478 nan 8.210 nan 0.000 0.438 69 T N -2.501 111.926 114.554 -0.212 0.000 3.585 69 T HA 0.336 4.683 4.350 -0.005 0.000 0.252 69 T C -0.034 174.644 174.700 -0.038 0.000 1.382 69 T CA -0.602 61.478 62.100 -0.034 0.000 1.584 69 T CB 0.203 69.118 68.868 0.077 0.000 0.892 69 T HN 0.392 nan 8.240 nan 0.000 0.671 70 Q N 1.553 121.303 119.800 -0.084 0.000 2.293 70 Q HA 0.520 4.857 4.340 -0.005 0.000 0.251 70 Q C -0.094 175.921 176.000 0.025 0.000 0.930 70 Q CA -0.552 55.214 55.803 -0.063 0.000 0.893 70 Q CB 1.116 29.796 28.738 -0.097 0.000 1.215 70 Q HN 0.683 nan 8.270 nan 0.000 0.425 71 S N -0.993 114.744 115.700 0.062 0.000 2.235 71 S HA 0.125 4.592 4.470 -0.005 0.000 0.152 71 S C 0.470 175.148 174.600 0.130 0.000 1.649 71 S CA -0.573 57.699 58.200 0.119 0.000 1.277 71 S CB 0.466 63.794 63.200 0.213 0.000 1.299 71 S HN 0.618 nan 8.310 nan 0.000 0.388 72 S N 0.255 116.017 115.700 0.103 0.000 2.522 72 S HA -0.075 4.393 4.470 -0.005 0.000 0.227 72 S C 1.050 175.779 174.600 0.214 0.000 0.986 72 S CA 0.491 58.779 58.200 0.147 0.000 0.929 72 S CB -0.413 62.844 63.200 0.094 0.000 0.769 72 S HN 0.491 nan 8.310 nan 0.000 0.529 73 D N 1.820 122.315 120.400 0.158 0.000 2.239 73 D HA -0.076 4.562 4.640 -0.005 0.000 0.202 73 D C 1.146 177.688 176.300 0.403 0.000 0.993 73 D CA 0.846 54.976 54.000 0.217 0.000 0.874 73 D CB -0.297 40.593 40.800 0.150 0.000 0.922 73 D HN 0.364 nan 8.370 nan 0.000 0.464 74 L N 0.237 121.659 121.223 0.331 0.000 2.612 74 L HA 0.081 4.418 4.340 -0.005 0.000 0.230 74 L C 0.911 177.985 176.870 0.339 0.000 1.140 74 L CA 0.060 55.094 54.840 0.324 0.000 0.896 74 L CB -0.200 42.013 42.059 0.257 0.000 1.065 74 L HN -0.115 nan 8.230 nan 0.000 0.447 75 S N -2.688 113.248 115.700 0.393 0.000 2.672 75 S HA 0.251 4.718 4.470 -0.005 0.000 0.276 75 S C 0.006 174.683 174.600 0.129 0.000 1.207 75 S CA -0.940 57.438 58.200 0.296 0.000 1.002 75 S CB 1.308 64.710 63.200 0.338 0.000 0.998 75 S HN 0.103 nan 8.310 nan 0.000 0.542 76 D N 1.989 122.419 120.400 0.051 0.000 2.487 76 D HA 0.095 4.732 4.640 -0.005 0.000 0.243 76 D C -1.277 174.522 176.300 -0.836 0.000 1.154 76 D CA -1.289 52.577 54.000 -0.224 0.000 0.876 76 D CB 1.126 41.814 40.800 -0.187 0.000 1.161 76 D HN 0.342 nan 8.370 nan 0.000 0.478 77 P HA -0.110 nan 4.420 nan 0.000 0.241 77 P C 1.123 177.380 177.300 -1.739 0.000 1.191 77 P CA 0.318 62.210 63.100 -2.013 0.000 0.771 77 P CB 0.134 30.764 31.700 -1.783 0.000 0.929 78 K N 0.743 120.038 120.400 -1.841 0.000 2.034 78 K HA -0.214 4.104 4.320 -0.005 0.000 0.214 78 K C 1.640 177.716 176.600 -0.875 0.000 1.051 78 K CA 1.732 56.852 56.287 -1.944 0.000 0.931 78 K CB -2.215 29.565 32.500 -1.200 0.000 0.715 78 K HN 0.331 nan 8.250 nan 0.000 0.446 79 H N -1.686 117.120 119.070 -0.441 0.000 2.547 79 H HA 0.225 4.777 4.556 -0.007 0.000 0.274 79 H C -0.333 175.045 175.328 0.083 0.000 1.024 79 H CA -0.446 55.530 56.048 -0.120 0.000 1.155 79 H CB -0.670 29.054 29.762 -0.064 0.000 1.344 79 H HN 0.343 nan 8.280 nan 0.000 0.598 80 W N 2.156 123.421 121.300 -0.059 0.000 2.266 80 W HA 0.136 4.809 4.660 0.022 0.000 0.317 80 W C 1.126 177.676 176.519 0.051 0.000 1.310 80 W CA -0.446 56.903 57.345 0.006 0.000 1.207 80 W CB 0.938 30.399 29.460 0.001 0.000 1.199 80 W HN 0.080 nan 8.180 nan 0.000 0.544 81 S N 1.765 117.605 115.700 0.232 0.000 3.249 81 S HA 0.106 4.573 4.470 -0.005 0.000 0.237 81 S C 2.230 176.867 174.600 0.061 0.000 1.007 81 S CA 0.435 58.713 58.200 0.130 0.000 0.811 81 S CB -0.262 62.994 63.200 0.093 0.000 0.832 81 S HN 0.351 nan 8.310 nan 0.000 0.573 82 R N 2.722 123.223 120.500 0.001 0.000 2.196 82 R HA 0.022 4.360 4.340 -0.005 0.000 0.234 82 R C -1.554 174.723 176.300 -0.039 0.000 1.113 82 R CA 2.087 58.163 56.100 -0.039 0.000 0.899 82 R CB -2.955 27.292 30.300 -0.088 0.000 0.863 82 R HN 0.631 nan 8.270 nan 0.000 0.430 83 P HA 0.469 nan 4.420 nan 0.000 0.299 83 P C -2.717 174.607 177.300 0.041 0.000 1.323 83 P CA -2.012 61.070 63.100 -0.031 0.000 0.896 83 P CB 2.313 33.974 31.700 -0.065 0.000 1.081 84 P HA 0.543 nan 4.420 nan 0.000 0.292 84 P C -1.367 176.079 177.300 0.242 0.000 1.304 84 P CA -0.840 62.405 63.100 0.241 0.000 0.848 84 P CB 1.542 33.347 31.700 0.175 0.000 1.260 85 V N -5.549 114.545 119.914 0.300 0.000 3.077 85 V HA 0.453 4.570 4.120 -0.005 0.000 0.299 85 V C -3.030 173.010 176.094 -0.090 0.000 1.276 85 V CA -2.656 59.679 62.300 0.059 0.000 0.993 85 V CB 0.960 32.992 31.823 0.348 0.000 1.076 85 V HN 0.268 nan 8.190 nan 0.000 0.434 86 P HA 0.152 nan 4.420 nan 0.000 0.262 86 P C 0.826 177.666 177.300 -0.766 0.000 1.182 86 P CA 0.375 63.068 63.100 -0.679 0.000 0.761 86 P CB 0.500 31.678 31.700 -0.870 0.000 0.795 87 E N 2.501 122.101 120.200 -1.000 0.000 2.219 87 E HA -0.258 4.090 4.350 -0.005 0.000 0.198 87 E C 2.081 178.322 176.600 -0.599 0.000 0.998 87 E CA 1.732 57.282 56.400 -1.416 0.000 0.818 87 E CB 0.006 29.025 29.700 -1.134 0.000 0.741 87 E HN 0.667 nan 8.360 nan 0.000 0.477 88 E N 0.582 120.603 120.200 -0.298 0.000 2.160 88 E HA -0.206 4.142 4.350 -0.005 0.000 0.195 88 E C 1.385 178.102 176.600 0.195 0.000 0.991 88 E CA 1.391 57.778 56.400 -0.022 0.000 0.810 88 E CB -1.036 28.698 29.700 0.057 0.000 0.742 88 E HN 0.341 nan 8.360 nan 0.000 0.466 89 W N -0.440 120.816 121.300 -0.074 0.000 2.388 89 W HA 0.035 4.689 4.660 -0.011 0.000 0.294 89 W C 1.972 178.560 176.519 0.114 0.000 1.212 89 W CA 0.050 57.423 57.345 0.047 0.000 1.271 89 W CB -1.176 28.363 29.460 0.131 0.000 1.126 89 W HN 0.429 nan 8.180 nan 0.000 0.535 90 W N 0.558 121.908 121.300 0.083 0.000 2.302 90 W HA -0.259 4.400 4.660 -0.002 0.000 0.320 90 W C 2.486 178.894 176.519 -0.185 0.000 1.241 90 W CA 1.736 59.017 57.345 -0.107 0.000 1.264 90 W CB -1.778 27.593 29.460 -0.149 0.000 1.154 90 W HN -0.008 nan 8.180 nan 0.000 0.483 91 Q N 0.024 119.882 119.800 0.097 0.000 2.167 91 Q HA -0.089 4.249 4.340 -0.005 0.000 0.202 91 Q C 2.052 177.995 176.000 -0.095 0.000 0.970 91 Q CA 1.584 57.352 55.803 -0.058 0.000 0.855 91 Q CB -0.705 28.014 28.738 -0.033 0.000 0.911 91 Q HN 0.379 nan 8.270 nan 0.000 0.438 92 I N -0.530 120.022 120.570 -0.030 0.000 2.179 92 I HA -0.270 3.897 4.170 -0.005 0.000 0.242 92 I C 2.013 178.081 176.117 -0.082 0.000 1.088 92 I CA 0.964 62.232 61.300 -0.054 0.000 1.357 92 I CB -0.265 37.706 38.000 -0.048 0.000 1.051 92 I HN 0.195 nan 8.210 nan 0.000 0.409 93 I N 0.448 120.978 120.570 -0.066 0.000 2.151 93 I HA -0.350 3.818 4.170 -0.005 0.000 0.243 93 I C 2.739 178.734 176.117 -0.203 0.000 1.080 93 I CA 1.591 62.837 61.300 -0.091 0.000 1.339 93 I CB -0.385 37.566 38.000 -0.080 0.000 1.039 93 I HN 0.156 nan 8.210 nan 0.000 0.409 94 R N 0.376 120.623 120.500 -0.421 0.000 2.105 94 R HA -0.185 4.152 4.340 -0.005 0.000 0.239 94 R C 1.550 177.599 176.300 -0.418 0.000 1.135 94 R CA 1.634 57.233 56.100 -0.834 0.000 0.967 94 R CB -0.372 29.218 30.300 -1.185 0.000 0.861 94 R HN 0.382 nan 8.270 nan 0.000 0.442 95 D N -0.695 119.562 120.400 -0.239 0.000 2.347 95 D HA -0.005 4.632 4.640 -0.005 0.000 0.213 95 D C 0.896 177.177 176.300 -0.030 0.000 0.985 95 D CA 0.723 54.662 54.000 -0.102 0.000 0.879 95 D CB 0.129 40.877 40.800 -0.087 0.000 0.919 95 D HN 0.225 nan 8.370 nan 0.000 0.526 96 N N -0.547 118.136 118.700 -0.028 0.000 2.211 96 N HA 0.009 4.746 4.740 -0.005 0.000 0.216 96 N C 0.153 175.690 175.510 0.045 0.000 1.240 96 N CA -0.051 53.002 53.050 0.006 0.000 0.895 96 N CB 1.832 40.308 38.487 -0.018 0.000 1.102 96 N HN -0.037 nan 8.380 nan 0.000 0.498 97 V N 4.544 124.500 119.914 0.071 0.000 2.599 97 V HA 0.122 4.239 4.120 -0.005 0.000 0.300 97 V C -2.185 173.997 176.094 0.147 0.000 1.034 97 V CA -1.084 61.291 62.300 0.125 0.000 1.115 97 V CB 0.750 32.682 31.823 0.182 0.000 0.934 97 V HN 0.029 nan 8.190 nan 0.000 0.485 98 P HA 0.227 nan 4.420 nan 0.000 0.268 98 P C -0.451 176.933 177.300 0.141 0.000 1.204 98 P CA -0.001 63.166 63.100 0.112 0.000 0.768 98 P CB 0.531 32.281 31.700 0.085 0.000 0.842 99 A N 3.973 126.871 122.820 0.130 0.000 2.507 99 A HA 0.092 4.410 4.320 -0.005 0.000 0.235 99 A C -0.002 177.675 177.584 0.156 0.000 1.070 99 A CA -0.143 51.982 52.037 0.147 0.000 0.768 99 A CB -0.563 18.504 19.000 0.111 0.000 1.011 99 A HN 0.553 nan 8.150 nan 0.000 0.502 100 F N 0.950 120.921 119.950 0.035 0.000 2.538 100 F HA 0.300 4.819 4.527 -0.014 0.000 0.371 100 F C 0.475 176.282 175.800 0.011 0.000 1.087 100 F CA 0.731 58.744 58.000 0.022 0.000 1.250 100 F CB 0.333 39.332 39.000 -0.001 0.000 1.110 100 F HN 0.623 nan 8.300 nan 0.000 0.570 101 E N 8.052 127.786 120.200 -0.777 0.000 2.302 101 E HA 0.171 4.518 4.350 -0.005 0.000 0.263 101 E C -2.076 174.028 176.600 -0.826 0.000 0.897 101 E CA -1.849 54.176 56.400 -0.626 0.000 0.809 101 E CB 1.825 31.387 29.700 -0.231 0.000 1.270 101 E HN 0.358 nan 8.360 nan 0.000 0.410 102 P HA -0.281 nan 4.420 nan 0.000 0.222 102 P C 0.873 177.902 177.300 -0.451 0.000 1.159 102 P CA 1.584 64.291 63.100 -0.656 0.000 0.920 102 P CB 0.095 31.474 31.700 -0.535 0.000 0.793 103 H N -2.151 116.814 119.070 -0.175 0.000 2.495 103 H HA 0.093 4.646 4.556 -0.004 0.000 0.287 103 H C 2.051 177.317 175.328 -0.103 0.000 1.033 103 H CA 0.946 56.932 56.048 -0.103 0.000 1.307 103 H CB -0.251 29.466 29.762 -0.075 0.000 1.401 103 H HN 0.256 nan 8.280 nan 0.000 0.555 104 I N 0.394 120.931 120.570 -0.053 0.000 2.947 104 I HA -0.035 4.132 4.170 -0.005 0.000 0.263 104 I C 0.500 176.576 176.117 -0.069 0.000 1.130 104 I CA 0.301 61.571 61.300 -0.050 0.000 1.448 104 I CB 0.217 38.186 38.000 -0.052 0.000 1.222 104 I HN -0.098 nan 8.210 nan 0.000 0.453 105 T N 4.316 118.779 114.554 -0.151 0.000 2.817 105 T HA 0.155 4.502 4.350 -0.005 0.000 0.295 105 T C -2.278 172.438 174.700 0.026 0.000 0.958 105 T CA -0.731 61.338 62.100 -0.052 0.000 1.157 105 T CB 0.230 69.071 68.868 -0.044 0.000 0.898 105 T HN -0.064 nan 8.240 nan 0.000 0.536 106 P HA 0.224 nan 4.420 nan 0.000 0.274 106 P C 0.334 177.685 177.300 0.085 0.000 1.231 106 P CA -0.552 62.584 63.100 0.060 0.000 0.790 106 P CB 0.380 32.109 31.700 0.049 0.000 0.951 107 T N -0.603 113.994 114.554 0.072 0.000 2.874 107 T HA 0.525 4.872 4.350 -0.005 0.000 0.281 107 T C -0.137 174.592 174.700 0.048 0.000 0.994 107 T CA -0.728 61.413 62.100 0.067 0.000 1.015 107 T CB 0.879 69.779 68.868 0.054 0.000 1.028 107 T HN 0.426 nan 8.240 nan 0.000 0.523 108 R N 0.963 121.484 120.500 0.035 0.000 2.561 108 R HA 0.628 4.966 4.340 -0.005 0.000 0.297 108 R C -0.270 176.031 176.300 0.001 0.000 0.969 108 R CA 0.378 56.487 56.100 0.015 0.000 0.879 108 R CB 0.834 31.138 30.300 0.007 0.000 1.178 108 R HN 1.500 nan 8.270 nan 0.000 0.445 112 K N 0.111 120.513 120.400 0.004 0.000 2.113 112 K HA -0.057 4.261 4.320 -0.005 0.000 0.208 112 K C 2.648 179.255 176.600 0.011 0.000 1.047 112 K CA 1.298 57.590 56.287 0.008 0.000 0.928 112 K CB -0.681 31.817 32.500 -0.003 0.000 0.716 112 K HN 0.337 nan 8.250 nan 0.000 0.446 113 V N 0.449 120.357 119.914 -0.011 0.000 2.407 113 V HA -0.196 3.921 4.120 -0.005 0.000 0.248 113 V C 2.248 178.349 176.094 0.013 0.000 1.055 113 V CA 1.407 63.692 62.300 -0.024 0.000 1.049 113 V CB -0.322 31.457 31.823 -0.074 0.000 0.662 113 V HN -0.003 nan 8.190 nan 0.000 0.455 114 V N -0.750 119.177 119.914 0.022 0.000 2.379 114 V HA -0.124 3.993 4.120 -0.005 0.000 0.245 114 V C 2.543 178.716 176.094 0.132 0.000 1.044 114 V CA 1.395 63.745 62.300 0.082 0.000 1.036 114 V CB -0.560 31.290 31.823 0.044 0.000 0.664 114 V HN 0.489 nan 8.190 nan 0.000 0.453 115 E N -0.417 119.833 120.200 0.084 0.000 2.118 115 E HA -0.246 4.101 4.350 -0.005 0.000 0.195 115 E C 2.285 178.947 176.600 0.104 0.000 0.992 115 E CA 1.706 58.154 56.400 0.080 0.000 0.804 115 E CB -0.706 29.025 29.700 0.052 0.000 0.741 115 E HN 0.675 nan 8.360 nan 0.000 0.458 116 C N 0.123 119.494 119.300 0.118 0.000 2.489 116 C HA -0.091 4.366 4.460 -0.005 0.000 0.279 116 C C 2.583 177.729 174.990 0.260 0.000 1.266 116 C CA 0.442 59.554 59.018 0.158 0.000 1.707 116 C CB -1.413 26.407 27.740 0.133 0.000 2.059 116 C HN 0.406 nan 8.230 nan 0.000 0.481 117 F N 3.200 123.172 119.950 0.037 0.000 2.087 117 F HA -0.202 4.318 4.527 -0.011 0.000 0.299 117 F C 2.643 178.494 175.800 0.085 0.000 1.100 117 F CA 2.565 60.556 58.000 -0.015 0.000 1.226 117 F CB -0.620 38.325 39.000 -0.092 0.000 0.983 117 F HN 0.404 nan 8.300 nan 0.000 0.479 118 R N -0.324 120.227 120.500 0.085 0.000 2.237 118 R HA -0.079 4.258 4.340 -0.005 0.000 0.219 118 R C 1.556 177.845 176.300 -0.019 0.000 1.080 118 R CA 1.635 57.711 56.100 -0.039 0.000 0.995 118 R CB -1.354 28.983 30.300 0.061 0.000 0.875 118 R HN 0.437 nan 8.270 nan 0.000 0.462 119 T N -3.346 111.233 114.554 0.042 0.000 3.081 119 T HA 0.071 4.418 4.350 -0.005 0.000 0.250 119 T C 0.397 175.110 174.700 0.021 0.000 1.100 119 T CA -0.458 61.661 62.100 0.032 0.000 1.038 119 T CB -0.284 68.595 68.868 0.019 0.000 0.962 119 T HN 0.206 nan 8.240 nan 0.000 0.516 120 Y N 3.767 123.999 120.300 -0.113 0.000 2.578 120 Y HA 0.236 4.781 4.550 -0.008 0.000 0.339 120 Y C -1.699 174.174 175.900 -0.046 0.000 1.231 120 Y CA -1.929 56.114 58.100 -0.096 0.000 1.461 120 Y CB 0.546 38.901 38.460 -0.175 0.000 1.323 120 Y HN 0.145 nan 8.280 nan 0.000 0.590 121 P HA -0.038 nan 4.420 nan 0.000 0.272 121 P C -0.536 176.891 177.300 0.211 0.000 1.223 121 P CA 0.092 63.250 63.100 0.096 0.000 0.784 121 P CB 0.728 32.456 31.700 0.047 0.000 0.923 122 N N -2.076 116.714 118.700 0.150 0.000 2.936 122 N HA -0.123 4.614 4.740 -0.005 0.000 0.236 122 N C -0.297 175.326 175.510 0.188 0.000 0.930 122 N CA 0.747 53.887 53.050 0.150 0.000 0.966 122 N CB -1.886 36.706 38.487 0.174 0.000 1.090 122 N HN 0.231 nan 8.380 nan 0.000 0.592 123 V N 1.936 121.954 119.914 0.174 0.000 2.461 123 V HA 0.422 4.539 4.120 -0.005 0.000 0.275 123 V C 0.766 176.871 176.094 0.019 0.000 1.047 123 V CA -0.650 61.678 62.300 0.046 0.000 0.955 123 V CB 1.575 33.232 31.823 -0.278 0.000 0.988 123 V HN 0.138 nan 8.190 nan 0.000 0.471 124 V N 3.510 123.446 119.914 0.037 0.000 2.667 124 V HA 0.738 4.855 4.120 -0.005 0.000 0.308 124 V C -0.348 175.780 176.094 0.057 0.000 1.048 124 V CA -1.043 61.283 62.300 0.044 0.000 0.928 124 V CB 1.732 33.586 31.823 0.052 0.000 1.004 124 V HN 0.860 nan 8.190 nan 0.000 0.444 125 R N 2.416 122.941 120.500 0.041 0.000 2.637 125 R HA 0.662 4.999 4.340 -0.005 0.000 0.291 125 R C 0.330 176.704 176.300 0.123 0.000 0.963 125 R CA -0.015 56.139 56.100 0.091 0.000 0.901 125 R CB 2.012 32.348 30.300 0.061 0.000 1.160 125 R HN 1.155 nan 8.270 nan 0.000 0.457 126 S N 1.655 117.466 115.700 0.184 0.000 2.608 126 S HA 0.011 4.478 4.470 -0.005 0.000 0.261 126 S C 0.623 175.345 174.600 0.204 0.000 1.314 126 S CA -0.529 57.775 58.200 0.173 0.000 0.992 126 S CB 1.056 64.375 63.200 0.198 0.000 0.935 126 S HN 0.776 nan 8.310 nan 0.000 0.564 127 N N 0.088 118.876 118.700 0.146 0.000 2.370 127 N HA -0.016 4.721 4.740 -0.005 0.000 0.198 127 N C -0.239 175.244 175.510 -0.044 0.000 1.156 127 N CA 0.025 53.158 53.050 0.137 0.000 0.839 127 N CB -0.445 38.082 38.487 0.068 0.000 0.989 127 N HN 0.713 nan 8.380 nan 0.000 0.468 128 H N 0.730 119.668 119.070 -0.220 0.000 2.562 128 H HA 0.169 4.721 4.556 -0.006 0.000 0.314 128 H C -1.665 173.081 175.328 -0.970 0.000 1.079 128 H CA -1.615 54.181 56.048 -0.421 0.000 1.349 128 H CB 1.805 31.436 29.762 -0.217 0.000 1.432 128 H HN 0.131 nan 8.280 nan 0.000 0.479 129 P HA -0.083 nan 4.420 nan 0.000 0.223 129 P C 1.054 178.126 177.300 -0.381 0.000 1.151 129 P CA 0.899 63.388 63.100 -1.020 0.000 0.787 129 P CB 0.756 32.185 31.700 -0.452 0.000 0.788 130 L N -2.431 118.818 121.223 0.043 0.000 2.624 130 L HA 0.359 4.697 4.340 -0.005 0.000 0.222 130 L C 1.856 178.755 176.870 0.049 0.000 1.046 130 L CA 0.831 55.753 54.840 0.138 0.000 0.872 130 L CB -0.314 41.912 42.059 0.279 0.000 1.190 130 L HN -0.061 nan 8.230 nan 0.000 0.487 131 G N 0.515 109.312 108.800 -0.005 0.000 4.331 131 G HA2 0.191 4.149 3.960 -0.005 0.000 0.299 131 G HA3 0.191 4.149 3.960 -0.005 0.000 0.299 131 G C 0.313 175.089 174.900 -0.206 0.000 1.158 131 G CA -0.001 44.964 45.100 -0.227 0.000 0.916 131 G HN 0.195 nan 8.290 nan 0.000 0.553 132 S N -0.332 115.303 115.700 -0.109 0.000 2.589 132 S HA 0.697 5.164 4.470 -0.005 0.000 0.265 132 S C -0.490 174.057 174.600 -0.088 0.000 1.342 132 S CA -0.141 58.080 58.200 0.036 0.000 1.005 132 S CB 1.060 64.323 63.200 0.106 0.000 0.909 132 S HN 0.094 nan 8.310 nan 0.000 0.555 133 F N -0.654 119.336 119.950 0.067 0.000 2.588 133 F HA 0.718 5.256 4.527 0.018 0.000 0.314 133 F C 0.342 176.212 175.800 0.117 0.000 1.069 133 F CA -0.865 57.184 58.000 0.082 0.000 0.931 133 F CB 2.161 41.197 39.000 0.061 0.000 1.260 133 F HN 0.905 nan 8.300 nan 0.000 0.465 134 A N 1.267 124.304 122.820 0.363 0.000 2.355 134 A HA 0.972 5.289 4.320 -0.005 0.000 0.324 134 A C -1.310 176.518 177.584 0.406 0.000 1.117 134 A CA -0.472 51.745 52.037 0.301 0.000 0.785 134 A CB 1.319 20.451 19.000 0.220 0.000 1.254 134 A HN 1.078 nan 8.150 nan 0.000 0.453 135 A N 0.207 123.207 122.820 0.300 0.000 2.539 135 A HA 0.770 5.087 4.320 -0.005 0.000 0.296 135 A C -1.550 176.245 177.584 0.352 0.000 1.073 135 A CA -0.324 51.932 52.037 0.365 0.000 0.700 135 A CB 0.944 20.084 19.000 0.235 0.000 1.296 135 A HN 1.723 nan 8.150 nan 0.000 0.405 136 W N 1.181 122.609 121.300 0.212 0.000 3.129 136 W HA 0.553 5.211 4.660 -0.002 0.000 0.333 136 W C 0.295 176.872 176.519 0.096 0.000 1.141 136 W CA 0.873 58.288 57.345 0.116 0.000 1.224 136 W CB 1.660 31.206 29.460 0.144 0.000 1.393 136 W HN 2.083 nan 8.180 nan 0.000 0.499 137 G N 3.211 111.664 108.800 -0.578 0.000 2.416 137 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.203 137 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.203 137 G C 0.654 175.331 174.900 -0.372 0.000 1.227 137 G CA -0.070 44.597 45.100 -0.722 0.000 1.041 137 G HN 0.844 nan 8.290 nan 0.000 0.546 138 R N -0.345 119.954 120.500 -0.335 0.000 2.083 138 R HA -0.103 4.234 4.340 -0.005 0.000 0.237 138 R C 1.551 177.605 176.300 -0.410 0.000 1.137 138 R CA 2.058 57.927 56.100 -0.386 0.000 0.951 138 R CB -0.359 29.668 30.300 -0.455 0.000 0.851 138 R HN 0.660 nan 8.270 nan 0.000 0.434 139 H N -1.054 117.988 119.070 -0.047 0.000 2.487 139 H HA 0.245 4.797 4.556 -0.006 0.000 0.290 139 H C 1.309 176.632 175.328 -0.008 0.000 1.081 139 H CA 0.369 56.404 56.048 -0.023 0.000 1.116 139 H CB 0.707 30.465 29.762 -0.007 0.000 1.560 139 H HN 0.305 nan 8.280 nan 0.000 0.548 140 A N 1.361 124.208 122.820 0.046 0.000 1.869 140 A HA -0.286 4.031 4.320 -0.005 0.000 0.218 140 A C 2.325 179.944 177.584 0.058 0.000 1.203 140 A CA 2.131 54.205 52.037 0.061 0.000 0.638 140 A CB -0.188 18.817 19.000 0.008 0.000 0.831 140 A HN 0.289 nan 8.150 nan 0.000 0.450 141 E N -0.712 119.506 120.200 0.031 0.000 2.031 141 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 141 E C 2.070 178.694 176.600 0.039 0.000 0.994 141 E CA 1.533 57.951 56.400 0.030 0.000 0.800 141 E CB -0.269 29.438 29.700 0.011 0.000 0.752 141 E HN 0.741 nan 8.360 nan 0.000 0.447 142 E N -0.119 120.113 120.200 0.054 0.000 2.118 142 E HA -0.204 4.144 4.350 -0.005 0.000 0.195 142 E C 2.026 178.641 176.600 0.025 0.000 0.992 142 E CA 1.238 57.666 56.400 0.047 0.000 0.804 142 E CB -0.151 29.598 29.700 0.081 0.000 0.741 142 E HN 0.303 nan 8.360 nan 0.000 0.458 143 I N 0.584 121.175 120.570 0.035 0.000 2.353 143 I HA -0.184 3.983 4.170 -0.005 0.000 0.248 143 I C 2.349 178.455 176.117 -0.019 0.000 1.119 143 I CA 1.566 62.863 61.300 -0.005 0.000 1.417 143 I CB -0.112 37.893 38.000 0.008 0.000 1.078 143 I HN 0.262 nan 8.210 nan 0.000 0.421 144 T N -2.699 111.870 114.554 0.025 0.000 3.060 144 T HA 0.189 4.536 4.350 -0.005 0.000 0.249 144 T C 0.597 175.323 174.700 0.043 0.000 1.079 144 T CA -0.087 62.042 62.100 0.047 0.000 1.013 144 T CB -0.139 68.782 68.868 0.087 0.000 0.975 144 T HN -0.007 nan 8.240 nan 0.000 0.518 145 V N 2.754 122.684 119.914 0.027 0.000 2.607 145 V HA 0.357 4.474 4.120 -0.005 0.000 0.289 145 V C -0.147 175.956 176.094 0.015 0.000 1.053 145 V CA -0.479 61.836 62.300 0.025 0.000 0.996 145 V CB 0.502 32.337 31.823 0.021 0.000 0.995 145 V HN 0.645 nan 8.190 nan 0.000 0.476 146 N N 3.372 122.082 118.700 0.016 0.000 2.783 146 N HA -0.155 4.583 4.740 -0.005 0.000 0.247 146 N C -0.014 175.500 175.510 0.007 0.000 1.089 146 N CA 1.085 54.139 53.050 0.007 0.000 0.690 146 N CB -0.633 37.855 38.487 0.001 0.000 0.991 146 N HN 0.898 nan 8.380 nan 0.000 0.552 147 Q N 0.857 120.669 119.800 0.021 0.000 2.304 147 Q HA 0.268 4.606 4.340 -0.005 0.000 0.260 147 Q C 0.403 176.422 176.000 0.032 0.000 0.965 147 Q CA -0.193 55.632 55.803 0.036 0.000 0.898 147 Q CB 0.648 29.434 28.738 0.080 0.000 1.196 147 Q HN 0.419 nan 8.270 nan 0.000 0.402 148 S N 3.211 118.928 115.700 0.029 0.000 2.592 148 S HA 0.050 4.517 4.470 -0.005 0.000 0.271 148 S C 0.829 175.447 174.600 0.030 0.000 1.326 148 S CA -0.759 57.446 58.200 0.008 0.000 1.024 148 S CB 0.994 64.201 63.200 0.010 0.000 0.921 148 S HN 0.760 nan 8.310 nan 0.000 0.527 149 L N 3.124 124.278 121.223 -0.116 0.000 1.973 149 L HA 0.069 4.407 4.340 -0.005 0.000 0.208 149 L C 1.671 178.433 176.870 -0.179 0.000 1.073 149 L CA 1.752 56.360 54.840 -0.387 0.000 0.746 149 L CB -1.167 40.499 42.059 -0.656 0.000 0.891 149 L HN 0.879 nan 8.230 nan 0.000 0.433 153 L N 2.737 124.005 121.223 0.076 0.000 2.791 153 L HA 0.542 4.879 4.340 -0.005 0.000 0.239 153 L C 1.289 178.198 176.870 0.065 0.000 1.203 153 L CA 0.031 54.881 54.840 0.017 0.000 1.002 153 L CB 0.016 41.936 42.059 -0.232 0.000 1.295 153 L HN 0.508 nan 8.230 nan 0.000 0.504 154 G N -0.447 108.400 108.800 0.079 0.000 2.574 154 G HA2 0.121 4.078 3.960 -0.005 0.000 0.248 154 G HA3 0.121 4.078 3.960 -0.005 0.000 0.248 154 G C 0.681 175.574 174.900 -0.012 0.000 1.422 154 G CA -0.245 44.882 45.100 0.045 0.000 1.051 154 G HN 0.081 nan 8.290 nan 0.000 0.560 155 E N 0.414 120.598 120.200 -0.025 0.000 2.268 155 E HA -0.065 4.282 4.350 -0.005 0.000 0.195 155 E C 1.329 177.902 176.600 -0.045 0.000 0.995 155 E CA 0.607 56.974 56.400 -0.055 0.000 0.836 155 E CB 0.182 29.847 29.700 -0.058 0.000 0.763 155 E HN 0.461 nan 8.360 nan 0.000 0.491 156 E N 1.149 121.334 120.200 -0.025 0.000 2.368 156 E HA 0.046 4.393 4.350 -0.005 0.000 0.188 156 E C 0.586 177.168 176.600 -0.030 0.000 1.061 156 E CA -0.046 56.340 56.400 -0.023 0.000 0.933 156 E CB 0.179 29.874 29.700 -0.007 0.000 1.091 156 E HN 0.076 nan 8.360 nan 0.000 0.458 157 S N -0.488 115.181 115.700 -0.052 0.000 2.739 157 S HA 0.448 4.915 4.470 -0.005 0.000 0.306 157 S C -2.145 172.346 174.600 -0.181 0.000 1.115 157 S CA -1.476 56.672 58.200 -0.087 0.000 0.985 157 S CB 2.343 65.504 63.200 -0.065 0.000 1.133 157 S HN -0.318 nan 8.310 nan 0.000 0.541 158 P HA 0.013 nan 4.420 nan 0.000 0.221 158 P C 1.385 178.429 177.300 -0.426 0.000 1.145 158 P CA 0.839 63.659 63.100 -0.467 0.000 0.795 158 P CB -0.073 31.085 31.700 -0.903 0.000 0.775 159 L N -1.039 119.940 121.223 -0.407 0.000 2.046 159 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 159 L C 2.658 179.485 176.870 -0.070 0.000 1.077 159 L CA 1.410 56.134 54.840 -0.194 0.000 0.747 159 L CB -0.523 41.483 42.059 -0.088 0.000 0.896 159 L HN -0.064 nan 8.230 nan 0.000 0.432 160 R N 0.687 121.139 120.500 -0.080 0.000 2.090 160 R HA -0.104 4.234 4.340 -0.005 0.000 0.228 160 R C 2.144 178.443 176.300 -0.002 0.000 1.110 160 R CA 1.242 57.318 56.100 -0.041 0.000 0.973 160 R CB -0.146 30.104 30.300 -0.085 0.000 0.869 160 R HN 0.112 nan 8.270 nan 0.000 0.440 161 K N 0.429 120.796 120.400 -0.055 0.000 2.148 161 K HA -0.060 4.257 4.320 -0.005 0.000 0.204 161 K C 2.074 178.646 176.600 -0.047 0.000 1.050 161 K CA 1.352 57.607 56.287 -0.054 0.000 0.942 161 K CB -0.239 32.215 32.500 -0.077 0.000 0.724 161 K HN 0.339 nan 8.250 nan 0.000 0.446 162 I N -0.213 120.331 120.570 -0.043 0.000 2.286 162 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 162 I C 2.402 178.512 176.117 -0.011 0.000 1.104 162 I CA 0.824 62.104 61.300 -0.034 0.000 1.397 162 I CB -0.348 37.631 38.000 -0.035 0.000 1.072 162 I HN -0.003 nan 8.210 nan 0.000 0.417 163 Y N 2.184 122.431 120.300 -0.089 0.000 2.081 163 Y HA -0.370 4.176 4.550 -0.007 0.000 0.280 163 Y C 2.213 178.066 175.900 -0.079 0.000 1.163 163 Y CA 2.056 60.108 58.100 -0.079 0.000 1.135 163 Y CB -0.128 38.291 38.460 -0.068 0.000 0.970 163 Y HN 0.202 nan 8.280 nan 0.000 0.498 164 D N -0.064 120.444 120.400 0.179 0.000 2.219 164 D HA -0.111 4.526 4.640 -0.005 0.000 0.205 164 D C 1.740 178.020 176.300 -0.033 0.000 0.970 164 D CA 1.148 55.203 54.000 0.092 0.000 0.851 164 D CB -0.194 40.635 40.800 0.049 0.000 0.943 164 D HN 0.407 nan 8.370 nan 0.000 0.488 165 L N 0.155 121.329 121.223 -0.081 0.000 2.591 165 L HA 0.016 4.354 4.340 -0.005 0.000 0.228 165 L C 0.188 176.994 176.870 -0.106 0.000 1.133 165 L CA -0.044 54.721 54.840 -0.126 0.000 0.880 165 L CB -0.016 41.934 42.059 -0.182 0.000 1.033 165 L HN -0.116 nan 8.230 nan 0.000 0.450 166 D N 0.560 120.866 120.400 -0.157 0.000 2.723 166 D HA -0.142 4.495 4.640 -0.005 0.000 0.236 166 D C 0.662 176.832 176.300 -0.217 0.000 1.138 166 D CA 0.799 54.664 54.000 -0.225 0.000 0.676 166 D CB -0.681 40.019 40.800 -0.167 0.000 1.069 166 D HN 0.406 nan 8.370 nan 0.000 0.430 167 G N -0.979 107.723 108.800 -0.163 0.000 2.535 167 G HA2 0.515 4.472 3.960 -0.005 0.000 0.282 167 G HA3 0.515 4.472 3.960 -0.005 0.000 0.282 167 G C -0.435 174.341 174.900 -0.207 0.000 1.350 167 G CA -0.566 44.501 45.100 -0.056 0.000 1.039 167 G HN 0.211 nan 8.290 nan 0.000 0.509 168 Y N -1.717 118.572 120.300 -0.019 0.000 2.549 168 Y HA 0.598 5.144 4.550 -0.007 0.000 0.339 168 Y C 0.269 176.171 175.900 0.004 0.000 1.053 168 Y CA -0.671 57.424 58.100 -0.008 0.000 1.105 168 Y CB 2.282 40.740 38.460 -0.003 0.000 1.258 168 Y HN 0.207 nan 8.280 nan 0.000 0.478 169 I N 2.797 123.468 120.570 0.167 0.000 2.474 169 I HA 0.344 4.511 4.170 -0.005 0.000 0.294 169 I C -1.373 174.812 176.117 0.113 0.000 1.005 169 I CA -0.828 60.547 61.300 0.125 0.000 1.113 169 I CB 1.853 39.899 38.000 0.077 0.000 1.289 169 I HN 0.292 nan 8.210 nan 0.000 0.436 170 L N 7.632 128.908 121.223 0.088 0.000 2.356 170 L HA 0.592 4.929 4.340 -0.005 0.000 0.277 170 L C -1.426 175.470 176.870 0.045 0.000 0.996 170 L CA -0.191 54.673 54.840 0.040 0.000 0.822 170 L CB 1.323 43.379 42.059 -0.004 0.000 1.256 170 L HN 0.441 nan 8.230 nan 0.000 0.413 171 L N 6.795 128.014 121.223 -0.006 0.000 2.305 171 L HA 0.525 4.862 4.340 -0.005 0.000 0.284 171 L C -0.707 176.144 176.870 -0.032 0.000 1.013 171 L CA -0.436 54.386 54.840 -0.029 0.000 0.819 171 L CB 1.565 43.541 42.059 -0.138 0.000 1.227 171 L HN 0.571 nan 8.230 nan 0.000 0.417 172 I N 3.191 123.749 120.570 -0.021 0.000 2.371 172 I HA 0.316 4.483 4.170 -0.005 0.000 0.282 172 I C 1.034 177.136 176.117 -0.025 0.000 1.031 172 I CA -0.204 61.078 61.300 -0.030 0.000 1.180 172 I CB 1.407 39.382 38.000 -0.042 0.000 1.336 172 I HN 0.905 nan 8.210 nan 0.000 0.467 173 G N 4.707 113.493 108.800 -0.024 0.000 2.155 173 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.257 173 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.257 173 G C 0.045 174.936 174.900 -0.015 0.000 0.983 173 G CA 0.384 45.474 45.100 -0.016 0.000 0.676 173 G HN 0.740 nan 8.290 nan 0.000 0.528 174 V N -2.973 116.925 119.914 -0.026 0.000 3.040 174 V HA 1.044 5.162 4.120 -0.005 0.000 0.312 174 V C 0.611 176.669 176.094 -0.060 0.000 1.115 174 V CA 0.050 62.331 62.300 -0.031 0.000 0.998 174 V CB 1.777 33.586 31.823 -0.023 0.000 1.042 174 V HN 1.228 nan 8.190 nan 0.000 0.433 175 G N -0.044 108.732 108.800 -0.040 0.000 2.795 175 G HA2 0.454 4.411 3.960 -0.005 0.000 0.267 175 G HA3 0.454 4.411 3.960 -0.005 0.000 0.267 175 G C -0.331 174.528 174.900 -0.068 0.000 1.362 175 G CA -0.483 44.605 45.100 -0.019 0.000 1.048 175 G HN 0.789 nan 8.290 nan 0.000 0.547 176 Y N 0.325 120.626 120.300 0.002 0.000 2.509 176 Y HA -0.062 4.486 4.550 -0.002 0.000 0.293 176 Y C 2.595 178.573 175.900 0.130 0.000 1.133 176 Y CA 1.299 59.408 58.100 0.016 0.000 1.283 176 Y CB 0.272 38.732 38.460 -0.000 0.000 1.001 176 Y HN 0.484 nan 8.280 nan 0.000 0.555 177 D N -1.591 118.941 120.400 0.220 0.000 2.378 177 D HA -0.103 4.534 4.640 -0.005 0.000 0.222 177 D C 1.289 177.642 176.300 0.089 0.000 0.980 177 D CA 0.936 55.028 54.000 0.152 0.000 0.907 177 D CB -0.362 40.466 40.800 0.047 0.000 0.899 177 D HN 0.157 nan 8.370 nan 0.000 0.527 178 S N -0.365 115.346 115.700 0.018 0.000 2.539 178 S HA 0.012 4.479 4.470 -0.005 0.000 0.221 178 S C 0.543 174.955 174.600 -0.313 0.000 0.987 178 S CA -0.583 57.569 58.200 -0.081 0.000 0.929 178 S CB -0.106 63.039 63.200 -0.093 0.000 0.832 178 S HN 0.161 nan 8.310 nan 0.000 0.492 179 N N 2.528 121.097 118.700 -0.219 0.000 2.663 179 N HA 0.146 4.883 4.740 -0.005 0.000 0.250 179 N C 0.743 176.170 175.510 -0.139 0.000 1.129 179 N CA 0.152 52.963 53.050 -0.398 0.000 0.995 179 N CB 0.261 38.572 38.487 -0.294 0.000 1.324 179 N HN -0.000 nan 8.380 nan 0.000 0.512 180 T N 0.179 114.688 114.554 -0.074 0.000 2.803 180 T HA -0.133 4.214 4.350 -0.005 0.000 0.269 180 T C 1.750 176.516 174.700 0.109 0.000 1.052 180 T CA 1.327 63.511 62.100 0.141 0.000 1.136 180 T CB -0.018 69.004 68.868 0.256 0.000 0.864 180 T HN 0.412 nan 8.240 nan 0.000 0.467 181 S N 0.885 116.632 115.700 0.079 0.000 2.420 181 S HA -0.104 4.363 4.470 -0.005 0.000 0.237 181 S C 2.100 176.666 174.600 -0.057 0.000 1.023 181 S CA 0.747 58.968 58.200 0.035 0.000 0.991 181 S CB -0.453 62.761 63.200 0.024 0.000 0.792 181 S HN 0.372 nan 8.310 nan 0.000 0.488 182 V N 1.381 121.162 119.914 -0.221 0.000 3.078 182 V HA -0.058 4.059 4.120 -0.005 0.000 0.265 182 V C 2.426 178.419 176.094 -0.169 0.000 1.122 182 V CA 1.327 63.391 62.300 -0.393 0.000 1.141 182 V CB -1.348 29.841 31.823 -1.056 0.000 0.735 182 V HN 0.573 nan 8.190 nan 0.000 0.498 183 G N 0.235 109.045 108.800 0.017 0.000 2.432 183 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.219 183 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.219 183 G C 1.508 176.478 174.900 0.116 0.000 1.135 183 G CA 0.893 46.077 45.100 0.141 0.000 0.767 183 G HN 0.504 nan 8.290 nan 0.000 0.550 184 L N 0.689 121.944 121.223 0.053 0.000 2.217 184 L HA 0.153 4.490 4.340 -0.005 0.000 0.211 184 L C 2.769 179.663 176.870 0.041 0.000 1.107 184 L CA 1.644 56.509 54.840 0.041 0.000 0.783 184 L CB -0.282 41.783 42.059 0.011 0.000 0.919 184 L HN 0.118 nan 8.230 nan 0.000 0.442 185 S N -0.472 115.265 115.700 0.062 0.000 2.368 185 S HA -0.154 4.313 4.470 -0.005 0.000 0.224 185 S C 1.757 176.417 174.600 0.099 0.000 1.029 185 S CA 1.302 59.576 58.200 0.124 0.000 0.988 185 S CB -0.183 63.136 63.200 0.198 0.000 0.838 185 S HN 0.545 nan 8.310 nan 0.000 0.462 186 E N 0.489 120.700 120.200 0.018 0.000 2.058 186 E HA -0.132 4.215 4.350 -0.005 0.000 0.194 186 E C 2.122 178.667 176.600 -0.092 0.000 0.997 186 E CA 1.381 57.661 56.400 -0.200 0.000 0.801 186 E CB -0.233 29.463 29.700 -0.006 0.000 0.746 186 E HN 0.257 nan 8.360 nan 0.000 0.450 187 V N 1.070 121.005 119.914 0.035 0.000 2.343 187 V HA -0.244 3.874 4.120 -0.005 0.000 0.247 187 V C 2.191 178.277 176.094 -0.014 0.000 1.051 187 V CA 1.750 64.065 62.300 0.025 0.000 1.036 187 V CB -0.426 31.447 31.823 0.082 0.000 0.654 187 V HN 0.186 nan 8.190 nan 0.000 0.451 188 R N 0.506 121.001 120.500 -0.009 0.000 2.237 188 R HA -0.068 4.270 4.340 -0.005 0.000 0.219 188 R C 2.165 178.461 176.300 -0.006 0.000 1.080 188 R CA 1.387 57.477 56.100 -0.018 0.000 0.995 188 R CB -0.182 30.102 30.300 -0.027 0.000 0.875 188 R HN 0.693 nan 8.270 nan 0.000 0.462 189 S N -1.757 113.940 115.700 -0.005 0.000 2.523 189 S HA 0.166 4.633 4.470 -0.005 0.000 0.217 189 S C 1.161 175.741 174.600 -0.034 0.000 0.996 189 S CA 0.196 58.402 58.200 0.011 0.000 0.921 189 S CB 1.153 64.413 63.200 0.101 0.000 0.829 189 S HN 0.354 nan 8.310 nan 0.000 0.495 190 G N 1.249 110.006 108.800 -0.072 0.000 2.225 190 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.264 190 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.264 190 G C 0.841 175.673 174.900 -0.114 0.000 1.060 190 G CA 0.130 45.182 45.100 -0.081 0.000 0.833 190 G HN 1.143 nan 8.290 nan 0.000 0.498 191 A N -1.666 121.026 122.820 -0.214 0.000 2.015 191 A HA 0.363 4.680 4.320 -0.005 0.000 0.219 191 A C 1.534 179.012 177.584 -0.177 0.000 1.163 191 A CA 1.746 53.608 52.037 -0.293 0.000 0.646 191 A CB 0.032 18.492 19.000 -0.900 0.000 0.806 191 A HN 1.128 nan 8.150 nan 0.000 0.448 192 C N -0.604 118.595 119.300 -0.169 0.000 2.848 192 C HA 0.576 5.033 4.460 -0.005 0.000 0.317 192 C C -0.094 174.816 174.990 -0.134 0.000 1.260 192 C CA -1.224 57.712 59.018 -0.137 0.000 1.656 192 C CB 1.527 29.167 27.740 -0.167 0.000 2.174 192 C HN 0.480 nan 8.230 nan 0.000 0.479 193 E N 0.978 121.106 120.200 -0.119 0.000 2.392 193 E HA 0.297 4.644 4.350 -0.005 0.000 0.259 193 E C -0.486 176.025 176.600 -0.148 0.000 1.108 193 E CA 0.053 56.386 56.400 -0.112 0.000 0.916 193 E CB 0.474 30.118 29.700 -0.094 0.000 0.989 193 E HN 0.458 nan 8.360 nan 0.000 0.432 194 L N 2.495 123.645 121.223 -0.122 0.000 2.375 194 L HA 0.463 4.801 4.340 -0.005 0.000 0.271 194 L C 0.558 177.355 176.870 -0.121 0.000 1.107 194 L CA -0.507 54.257 54.840 -0.128 0.000 0.806 194 L CB 0.283 42.290 42.059 -0.087 0.000 1.146 194 L HN 0.431 nan 8.230 nan 0.000 0.447 195 I N -1.214 119.276 120.570 -0.133 0.000 2.865 195 I HA 0.433 4.600 4.170 -0.005 0.000 0.302 195 I C -0.830 175.238 176.117 -0.081 0.000 1.140 195 I CA -1.137 60.097 61.300 -0.109 0.000 1.021 195 I CB 2.119 40.002 38.000 -0.195 0.000 1.233 195 I HN 0.442 nan 8.210 nan 0.000 0.427 196 K N 3.773 124.156 120.400 -0.029 0.000 2.349 196 K HA 0.554 4.871 4.320 -0.005 0.000 0.288 196 K C -0.679 175.880 176.600 -0.068 0.000 1.058 196 K CA -0.393 55.860 56.287 -0.056 0.000 0.953 196 K CB 1.556 34.047 32.500 -0.016 0.000 0.997 196 K HN 0.464 nan 8.250 nan 0.000 0.477 197 V N 0.817 120.557 119.914 -0.290 0.000 3.164 197 V HA 0.758 4.875 4.120 -0.005 0.000 0.313 197 V C 0.365 176.120 176.094 -0.564 0.000 1.188 197 V CA -0.997 61.075 62.300 -0.379 0.000 1.058 197 V CB 2.191 33.738 31.823 -0.461 0.000 1.110 197 V HN 0.949 nan 8.190 nan 0.000 0.453 198 G N -1.040 107.494 108.800 -0.442 0.000 2.684 198 G HA2 0.946 4.903 3.960 -0.005 0.000 0.290 198 G HA3 0.946 4.903 3.960 -0.005 0.000 0.290 198 G C -1.354 173.109 174.900 -0.728 0.000 1.425 198 G CA -0.085 44.664 45.100 -0.586 0.000 0.822 198 G HN 1.478 nan 8.290 nan 0.000 0.482 199 A N 0.031 122.066 122.820 -1.308 0.000 2.567 199 A HA 0.921 5.238 4.320 -0.005 0.000 0.291 199 A C -3.330 173.819 177.584 -0.725 0.000 1.048 199 A CA -1.032 50.535 52.037 -0.784 0.000 0.661 199 A CB 2.060 20.978 19.000 -0.137 0.000 1.288 199 A HN 0.662 nan 8.150 nan 0.000 0.424 200 P HA 0.698 nan 4.420 nan 0.000 0.304 200 P C -0.965 176.368 177.300 0.055 0.000 1.360 200 P CA -0.221 62.920 63.100 0.068 0.000 0.869 200 P CB 1.078 32.948 31.700 0.284 0.000 0.988 201 I N 0.121 120.708 120.570 0.028 0.000 2.934 201 I HA 0.543 4.710 4.170 -0.005 0.000 0.306 201 I C -0.624 175.524 176.117 0.052 0.000 1.110 201 I CA -1.751 59.573 61.300 0.041 0.000 1.019 201 I CB 2.154 40.127 38.000 -0.046 0.000 1.227 201 I HN -0.000 nan 8.210 nan 0.000 0.434 202 I N 2.807 123.412 120.570 0.058 0.000 2.294 202 I HA 0.262 4.429 4.170 -0.005 0.000 0.295 202 I C 0.003 176.136 176.117 0.026 0.000 1.098 202 I CA 0.454 61.780 61.300 0.043 0.000 1.277 202 I CB -0.001 38.023 38.000 0.040 0.000 1.434 202 I HN 0.734 nan 8.210 nan 0.000 0.498 203 E N 7.071 127.284 120.200 0.022 0.000 2.073 203 E HA 0.249 4.596 4.350 -0.005 0.000 0.269 203 E C -0.450 176.160 176.600 0.017 0.000 0.917 203 E CA -0.310 56.097 56.400 0.012 0.000 0.757 203 E CB 0.352 30.055 29.700 0.006 0.000 1.111 203 E HN 0.414 nan 8.360 nan 0.000 0.410 204 N N 3.353 122.062 118.700 0.014 0.000 2.771 204 N HA -0.161 4.577 4.740 -0.005 0.000 0.249 204 N C 0.309 175.829 175.510 0.017 0.000 1.069 204 N CA 0.920 53.979 53.050 0.014 0.000 0.688 204 N CB -1.518 36.977 38.487 0.014 0.000 0.928 204 N HN 0.913 nan 8.380 nan 0.000 0.551 205 G N -0.210 108.601 108.800 0.019 0.000 2.416 205 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.301 205 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.301 205 G C -0.093 174.821 174.900 0.023 0.000 0.985 205 G CA 1.256 46.369 45.100 0.020 0.000 0.934 205 G HN 0.672 nan 8.290 nan 0.000 0.513 206 E N -0.863 119.353 120.200 0.027 0.000 2.255 206 E HA 0.447 4.794 4.350 -0.005 0.000 0.256 206 E C 0.516 177.142 176.600 0.044 0.000 0.887 206 E CA -0.933 55.486 56.400 0.033 0.000 0.782 206 E CB 0.616 30.334 29.700 0.030 0.000 1.214 206 E HN 0.377 nan 8.360 nan 0.000 0.417 207 R N 2.676 123.208 120.500 0.052 0.000 2.481 207 R HA 0.115 4.452 4.340 -0.005 0.000 0.291 207 R C -1.042 175.309 176.300 0.085 0.000 0.934 207 R CA 0.520 56.663 56.100 0.073 0.000 1.116 207 R CB 0.177 30.525 30.300 0.081 0.000 0.895 207 R HN 0.306 nan 8.270 nan 0.000 0.410 208 V N 5.985 125.957 119.914 0.097 0.000 2.808 208 V HA 0.219 4.336 4.120 -0.005 0.000 0.308 208 V C -0.757 175.432 176.094 0.159 0.000 1.099 208 V CA -0.960 61.409 62.300 0.116 0.000 0.920 208 V CB 1.962 33.825 31.823 0.067 0.000 1.014 208 V HN 0.806 nan 8.190 nan 0.000 0.425 209 W N 5.540 126.861 121.300 0.034 0.000 2.416 209 W HA 0.480 5.134 4.660 -0.009 0.000 0.318 209 W C -0.400 176.149 176.519 0.049 0.000 1.150 209 W CA -0.571 56.797 57.345 0.038 0.000 1.392 209 W CB 1.006 30.478 29.460 0.021 0.000 1.311 209 W HN 0.566 nan 8.180 nan 0.000 0.436 210 K N 4.774 124.848 120.400 -0.543 0.000 2.185 210 K HA 0.208 4.526 4.320 -0.005 0.000 0.269 210 K C -0.374 176.004 176.600 -0.371 0.000 0.987 210 K CA -0.283 55.822 56.287 -0.303 0.000 0.865 210 K CB 1.256 33.654 32.500 -0.171 0.000 1.090 210 K HN 0.423 nan 8.250 nan 0.000 0.450 211 E N 3.532 123.670 120.200 -0.104 0.000 2.266 211 E HA 0.396 4.744 4.350 -0.005 0.000 0.277 211 E C -0.853 175.830 176.600 0.140 0.000 1.018 211 E CA -0.559 55.821 56.400 -0.032 0.000 0.840 211 E CB 0.859 30.585 29.700 0.045 0.000 1.082 211 E HN 0.463 nan 8.360 nan 0.000 0.395 212 F N -1.008 118.892 119.950 -0.084 0.000 2.926 212 F HA 0.538 5.059 4.527 -0.009 0.000 0.321 212 F C -1.856 173.935 175.800 -0.017 0.000 1.168 212 F CA -1.271 56.700 58.000 -0.049 0.000 0.890 212 F CB 0.734 39.696 39.000 -0.065 0.000 1.357 212 F HN 0.237 nan 8.300 nan 0.000 0.468 213 V N 1.278 121.287 119.914 0.158 0.000 2.555 213 V HA 0.719 4.836 4.120 -0.005 0.000 0.302 213 V C -1.537 174.620 176.094 0.104 0.000 1.038 213 V CA 0.080 62.391 62.300 0.018 0.000 0.887 213 V CB 1.560 33.405 31.823 0.037 0.000 0.991 213 V HN 0.913 nan 8.190 nan 0.000 0.434 217 Y N 0.948 121.225 120.300 -0.038 0.000 2.702 217 Y HA 0.342 4.891 4.550 -0.002 0.000 0.336 217 Y C 0.985 176.848 175.900 -0.061 0.000 1.235 217 Y CA 0.419 58.506 58.100 -0.023 0.000 1.492 217 Y CB 0.566 39.035 38.460 0.014 0.000 1.308 217 Y HN 0.127 nan 8.280 nan 0.000 0.589 218 D N 0.413 120.860 120.400 0.078 0.000 2.386 218 D HA 0.141 4.778 4.640 -0.005 0.000 0.247 218 D C 0.177 176.263 176.300 -0.356 0.000 1.336 218 D CA -0.349 53.606 54.000 -0.076 0.000 0.976 218 D CB 0.884 41.678 40.800 -0.009 0.000 1.257 218 D HN 0.446 nan 8.370 nan 0.000 0.570 219 S N 1.853 117.157 115.700 -0.660 0.000 2.607 219 S HA -0.077 4.390 4.470 -0.005 0.000 0.224 219 S C 1.179 175.404 174.600 -0.624 0.000 0.969 219 S CA 0.177 57.541 58.200 -1.394 0.000 0.927 219 S CB 0.099 62.751 63.200 -0.914 0.000 0.772 219 S HN 0.286 nan 8.310 nan 0.000 0.533 220 D N 2.100 122.341 120.400 -0.265 0.000 2.203 220 D HA -0.069 4.568 4.640 -0.005 0.000 0.199 220 D C 1.879 178.185 176.300 0.010 0.000 0.997 220 D CA 1.131 55.086 54.000 -0.076 0.000 0.863 220 D CB 0.052 40.848 40.800 -0.007 0.000 0.928 220 D HN 0.371 nan 8.370 nan 0.000 0.458 221 K N -0.762 119.689 120.400 0.085 0.000 2.354 221 K HA 0.064 4.381 4.320 -0.005 0.000 0.194 221 K C 1.444 178.110 176.600 0.110 0.000 1.038 221 K CA -0.126 56.244 56.287 0.138 0.000 1.052 221 K CB 0.169 32.843 32.500 0.290 0.000 0.861 221 K HN 0.149 nan 8.250 nan 0.000 0.535 222 F N 1.545 121.468 119.950 -0.044 0.000 2.095 222 F HA -0.199 4.324 4.527 -0.007 0.000 0.298 222 F C 2.380 178.106 175.800 -0.124 0.000 1.104 222 F CA 0.605 58.563 58.000 -0.069 0.000 1.232 222 F CB -1.345 37.682 39.000 0.044 0.000 0.987 222 F HN -0.280 nan 8.300 nan 0.000 0.475 223 V N -0.053 119.944 119.914 0.138 0.000 2.287 223 V HA -0.305 3.813 4.120 -0.005 0.000 0.248 223 V C 2.379 178.399 176.094 -0.123 0.000 1.053 223 V CA 2.140 64.465 62.300 0.041 0.000 1.027 223 V CB -0.740 31.120 31.823 0.061 0.000 0.646 223 V HN 0.316 nan 8.190 nan 0.000 0.447 224 E N -0.005 120.116 120.200 -0.131 0.000 2.097 224 E HA -0.253 4.094 4.350 -0.005 0.000 0.196 224 E C 2.162 178.516 176.600 -0.410 0.000 1.000 224 E CA 1.875 58.161 56.400 -0.191 0.000 0.804 224 E CB -0.190 29.444 29.700 -0.110 0.000 0.740 224 E HN 0.632 nan 8.360 nan 0.000 0.454 225 I N 0.298 120.476 120.570 -0.653 0.000 2.286 225 I HA -0.179 3.988 4.170 -0.005 0.000 0.248 225 I C 2.497 178.268 176.117 -0.577 0.000 1.115 225 I CA 1.122 61.900 61.300 -0.870 0.000 1.392 225 I CB -0.429 37.039 38.000 -0.887 0.000 1.065 225 I HN 0.230 nan 8.210 nan 0.000 0.418 226 G N 0.257 108.639 108.800 -0.697 0.000 2.408 226 G HA2 -0.145 3.813 3.960 -0.005 0.000 0.217 226 G HA3 -0.145 3.813 3.960 -0.005 0.000 0.217 226 G C 1.720 176.183 174.900 -0.728 0.000 1.150 226 G CA 0.569 44.893 45.100 -1.292 0.000 0.776 226 G HN 0.218 nan 8.290 nan 0.000 0.542 227 V N 0.433 120.086 119.914 -0.434 0.000 2.295 227 V HA -0.150 3.967 4.120 -0.005 0.000 0.246 227 V C 2.598 178.570 176.094 -0.204 0.000 1.049 227 V CA 2.237 64.393 62.300 -0.241 0.000 1.024 227 V CB -0.228 31.514 31.823 -0.135 0.000 0.648 227 V HN 0.502 nan 8.190 nan 0.000 0.447 228 E N -0.811 119.285 120.200 -0.172 0.000 2.107 228 E HA -0.205 4.143 4.350 -0.005 0.000 0.191 228 E C 2.088 178.528 176.600 -0.267 0.000 0.982 228 E CA 0.996 57.357 56.400 -0.065 0.000 0.809 228 E CB -0.111 29.688 29.700 0.164 0.000 0.756 228 E HN 0.541 nan 8.360 nan 0.000 0.459 229 F N 2.281 121.793 119.950 -0.730 0.000 2.095 229 F HA -0.184 4.340 4.527 -0.005 0.000 0.298 229 F C 1.813 177.249 175.800 -0.607 0.000 1.104 229 F CA 1.757 59.074 58.000 -1.139 0.000 1.232 229 F CB -0.188 38.242 39.000 -0.950 0.000 0.987 229 F HN -0.012 nan 8.300 nan 0.000 0.475 230 E N -0.418 119.435 120.200 -0.579 0.000 2.338 230 E HA -0.218 4.130 4.350 -0.005 0.000 0.197 230 E C 2.024 178.392 176.600 -0.386 0.000 1.007 230 E CA 0.731 56.822 56.400 -0.515 0.000 0.849 230 E CB -0.182 29.366 29.700 -0.253 0.000 0.774 230 E HN 0.626 nan 8.360 nan 0.000 0.506 231 Q N 0.320 119.932 119.800 -0.313 0.000 2.291 231 Q HA -0.149 4.188 4.340 -0.005 0.000 0.206 231 Q C 1.453 177.329 176.000 -0.207 0.000 0.976 231 Q CA 0.953 56.639 55.803 -0.196 0.000 0.875 231 Q CB 0.024 28.696 28.738 -0.111 0.000 0.927 231 Q HN 0.114 nan 8.270 nan 0.000 0.450 232 K N -0.572 119.635 120.400 -0.322 0.000 2.459 232 K HA 0.039 4.356 4.320 -0.005 0.000 0.193 232 K C 0.816 177.270 176.600 -0.243 0.000 1.030 232 K CA 0.453 56.587 56.287 -0.255 0.000 1.026 232 K CB 0.306 32.639 32.500 -0.279 0.000 0.809 232 K HN 0.310 nan 8.250 nan 0.000 0.504 233 G N 2.126 110.759 108.800 -0.279 0.000 2.221 233 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.265 233 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.265 233 G C 0.571 175.362 174.900 -0.182 0.000 1.041 233 G CA 0.875 45.858 45.100 -0.196 0.000 0.807 233 G HN 0.427 nan 8.290 nan 0.000 0.502 234 T N -3.343 111.046 114.554 -0.275 0.000 3.134 234 T HA 0.556 4.903 4.350 -0.005 0.000 0.260 234 T C 0.467 175.096 174.700 -0.118 0.000 1.027 234 T CA 0.301 62.294 62.100 -0.178 0.000 0.913 234 T CB 1.009 69.780 68.868 -0.162 0.000 1.046 234 T HN 0.577 nan 8.240 nan 0.000 0.553 235 V N 2.273 122.104 119.914 -0.138 0.000 2.435 235 V HA 0.444 4.561 4.120 -0.005 0.000 0.290 235 V C 0.514 176.602 176.094 -0.010 0.000 1.030 235 V CA -0.649 61.636 62.300 -0.026 0.000 0.881 235 V CB 1.612 33.434 31.823 -0.002 0.000 0.983 235 V HN 0.439 nan 8.190 nan 0.000 0.445 239 K N 0.130 120.523 120.400 -0.012 0.000 2.156 239 K HA 0.509 4.826 4.320 -0.005 0.000 0.271 239 K C -0.616 175.974 176.600 -0.017 0.000 0.995 239 K CA -0.539 55.741 56.287 -0.012 0.000 0.890 239 K CB 2.209 34.705 32.500 -0.007 0.000 1.073 239 K HN 0.329 nan 8.250 nan 0.000 0.454 240 I N 2.750 123.308 120.570 -0.020 0.000 2.337 240 I HA 0.134 4.301 4.170 -0.005 0.000 0.285 240 I C 1.028 177.134 176.117 -0.019 0.000 1.041 240 I CA 0.164 61.449 61.300 -0.025 0.000 1.199 240 I CB 0.845 38.824 38.000 -0.037 0.000 1.370 240 I HN 0.963 nan 8.210 nan 0.000 0.470 241 G N 5.968 114.761 108.800 -0.012 0.000 2.591 241 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.298 241 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.298 241 G C 0.708 175.610 174.900 0.003 0.000 1.195 241 G CA 0.463 45.563 45.100 -0.000 0.000 0.989 241 G HN 0.568 nan 8.290 nan 0.000 0.551 242 N N 2.085 120.790 118.700 0.008 0.000 2.412 242 N HA 0.424 5.161 4.740 -0.005 0.000 0.184 242 N C 0.874 176.386 175.510 0.002 0.000 1.101 242 N CA 1.066 54.122 53.050 0.009 0.000 0.881 242 N CB 0.087 38.584 38.487 0.017 0.000 0.969 242 N HN 0.976 nan 8.380 nan 0.000 0.459 243 A N 0.770 123.588 122.820 -0.005 0.000 2.328 243 A HA 0.325 4.643 4.320 -0.005 0.000 0.284 243 A C 0.038 177.617 177.584 -0.009 0.000 1.160 243 A CA -0.502 51.530 52.037 -0.008 0.000 0.818 243 A CB 0.458 19.448 19.000 -0.016 0.000 1.087 243 A HN 0.055 nan 8.150 nan 0.000 0.504 244 K N 1.524 121.920 120.400 -0.006 0.000 2.378 244 K HA 0.347 4.664 4.320 -0.005 0.000 0.288 244 K C -0.759 175.833 176.600 -0.012 0.000 1.057 244 K CA -0.025 56.259 56.287 -0.006 0.000 0.971 244 K CB 0.365 32.865 32.500 0.001 0.000 0.975 244 K HN 0.670 nan 8.250 nan 0.000 0.475 245 C N 2.403 121.694 119.300 -0.014 0.000 2.630 245 C HA 0.581 5.038 4.460 -0.005 0.000 0.346 245 C C -0.182 174.798 174.990 -0.017 0.000 1.245 245 C CA -1.029 57.977 59.018 -0.021 0.000 1.804 245 C CB 1.277 29.003 27.740 -0.025 0.000 2.279 245 C HN 0.811 nan 8.230 nan 0.000 0.498 246 R N 0.730 121.217 120.500 -0.023 0.000 2.548 246 R HA 0.708 5.046 4.340 -0.005 0.000 0.280 246 R C -1.494 174.811 176.300 0.008 0.000 1.061 246 R CA -0.485 55.609 56.100 -0.009 0.000 0.915 246 R CB 1.683 31.963 30.300 -0.032 0.000 1.210 246 R HN 0.505 nan 8.270 nan 0.000 0.442 250 Q N 2.175 121.831 119.800 -0.241 0.000 2.084 250 Q HA -0.117 4.220 4.340 -0.005 0.000 0.202 250 Q C 1.288 177.176 176.000 -0.187 0.000 0.978 250 Q CA 1.725 57.437 55.803 -0.151 0.000 0.844 250 Q CB 0.203 28.878 28.738 -0.105 0.000 0.898 250 Q HN 0.463 nan 8.270 nan 0.000 0.426 251 R N 0.529 120.819 120.500 -0.349 0.000 2.139 251 R HA -0.164 4.173 4.340 -0.005 0.000 0.243 251 R C 1.980 178.187 176.300 -0.155 0.000 1.145 251 R CA 1.377 57.215 56.100 -0.438 0.000 0.976 251 R CB -0.195 29.718 30.300 -0.646 0.000 0.866 251 R HN 0.352 nan 8.270 nan 0.000 0.449 252 D N 0.809 121.136 120.400 -0.121 0.000 2.075 252 D HA -0.149 4.489 4.640 -0.005 0.000 0.196 252 D C 1.707 177.922 176.300 -0.141 0.000 0.985 252 D CA 0.983 54.984 54.000 0.001 0.000 0.834 252 D CB -0.041 40.843 40.800 0.140 0.000 0.987 252 D HN 0.019 nan 8.370 nan 0.000 0.452 253 I N 0.429 120.765 120.570 -0.390 0.000 2.315 253 I HA -0.167 4.000 4.170 -0.005 0.000 0.248 253 I C 2.248 178.191 176.117 -0.290 0.000 1.117 253 I CA 0.833 61.682 61.300 -0.751 0.000 1.404 253 I CB -0.427 37.181 38.000 -0.652 0.000 1.071 253 I HN -0.113 nan 8.210 nan 0.000 0.419 254 V N 0.808 120.659 119.914 -0.106 0.000 2.358 254 V HA -0.256 3.861 4.120 -0.005 0.000 0.246 254 V C 2.199 178.342 176.094 0.082 0.000 1.047 254 V CA 2.077 64.391 62.300 0.023 0.000 1.035 254 V CB -0.891 31.027 31.823 0.159 0.000 0.658 254 V HN 0.352 nan 8.190 nan 0.000 0.452 255 D N -0.555 119.916 120.400 0.120 0.000 2.117 255 D HA -0.157 4.480 4.640 -0.005 0.000 0.198 255 D C 1.873 178.236 176.300 0.105 0.000 0.982 255 D CA 1.162 55.240 54.000 0.131 0.000 0.828 255 D CB -0.329 40.559 40.800 0.146 0.000 0.967 255 D HN 0.415 nan 8.370 nan 0.000 0.464 256 F N 1.576 121.498 119.950 -0.047 0.000 2.069 256 F HA -0.124 4.399 4.527 -0.006 0.000 0.298 256 F C 2.320 178.124 175.800 0.007 0.000 1.113 256 F CA 2.077 60.066 58.000 -0.019 0.000 1.214 256 F CB -0.529 38.401 39.000 -0.117 0.000 0.978 256 F HN -0.004 nan 8.300 nan 0.000 0.474 257 G N -1.111 107.750 108.800 0.101 0.000 2.440 257 G HA2 -0.267 3.691 3.960 -0.005 0.000 0.218 257 G HA3 -0.267 3.691 3.960 -0.005 0.000 0.218 257 G C 1.613 176.648 174.900 0.225 0.000 1.154 257 G CA 1.449 46.595 45.100 0.076 0.000 0.767 257 G HN 0.404 nan 8.290 nan 0.000 0.552 258 T N 0.711 115.369 114.554 0.174 0.000 2.684 258 T HA -0.080 4.267 4.350 -0.005 0.000 0.267 258 T C 2.210 176.986 174.700 0.128 0.000 1.036 258 T CA 1.354 63.560 62.100 0.178 0.000 1.148 258 T CB -0.134 68.788 68.868 0.090 0.000 0.863 258 T HN 0.147 nan 8.240 nan 0.000 0.436 259 E N -0.093 120.117 120.200 0.017 0.000 2.051 259 E HA -0.097 4.251 4.350 -0.005 0.000 0.192 259 E C 1.808 178.351 176.600 -0.095 0.000 0.991 259 E CA 0.817 57.178 56.400 -0.065 0.000 0.799 259 E CB -0.380 29.231 29.700 -0.147 0.000 0.748 259 E HN 0.635 nan 8.360 nan 0.000 0.449 260 W N 0.532 121.614 121.300 -0.364 0.000 2.315 260 W HA -0.270 4.390 4.660 -0.001 0.000 0.323 260 W C 2.121 178.529 176.519 -0.185 0.000 1.233 260 W CA 1.966 59.094 57.345 -0.361 0.000 1.267 260 W CB -0.720 28.471 29.460 -0.448 0.000 1.160 260 W HN 0.023 nan 8.180 nan 0.000 0.474 261 F N 0.320 120.419 119.950 0.248 0.000 2.161 261 F HA -0.194 4.328 4.527 -0.008 0.000 0.300 261 F C 2.528 178.298 175.800 -0.050 0.000 1.089 261 F CA 2.105 60.196 58.000 0.152 0.000 1.282 261 F CB -0.980 38.145 39.000 0.209 0.000 1.010 261 F HN -0.158 nan 8.300 nan 0.000 0.485 262 R N 0.223 120.794 120.500 0.119 0.000 2.062 262 R HA -0.133 4.204 4.340 -0.005 0.000 0.231 262 R C 2.587 178.840 176.300 -0.079 0.000 1.136 262 R CA 1.709 57.818 56.100 0.016 0.000 0.948 262 R CB -0.824 29.479 30.300 0.005 0.000 0.845 262 R HN 0.198 nan 8.270 nan 0.000 0.430 263 K N 1.790 122.095 120.400 -0.158 0.000 2.242 263 K HA -0.224 4.093 4.320 -0.005 0.000 0.206 263 K C 1.218 177.672 176.600 -0.243 0.000 1.045 263 K CA 1.738 57.892 56.287 -0.220 0.000 0.930 263 K CB -0.555 31.758 32.500 -0.312 0.000 0.726 263 K HN 0.103 nan 8.250 nan 0.000 0.462 264 K N 0.000 120.230 120.400 -0.283 0.000 2.780 264 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 264 K CA 0.000 56.155 56.287 -0.220 0.000 0.838 264 K CB 0.000 32.371 32.500 -0.215 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543