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 1xcb_1_F DATA FIRST_RESID 3 DATA SEQUENCE VPEAAISRLI TYLRILEELE AQGVHRTSSE QLGELAQVTA FQVRKDLSYF DATA SEQUENCE GSYXXXXXGY TVPVLKRELR HILGLNRKWG LCIVGXGRLG SALADYPGFG DATA SEQUENCE ESFELRGFFD VDPEKVGRPV RGGVIEHVDL LPQRVPGRIE IALLTVPREA DATA SEQUENCE AQKAADLLVA AGIKGILNFA PVVLEVPKEV AVENVDFLAG LTRLSFAILN DATA SEQUENCE PKWRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.998 176.094 -0.160 0.000 1.182 3 V CA 0.000 62.174 62.300 -0.209 0.000 1.235 3 V CB 0.000 31.658 31.823 -0.274 0.000 1.184 4 P HA 0.176 nan 4.420 nan 0.000 0.256 4 P C 1.008 178.258 177.300 -0.084 0.000 1.173 4 P CA 0.340 63.367 63.100 -0.121 0.000 0.768 4 P CB 0.459 32.090 31.700 -0.115 0.000 0.758 5 E N 2.965 123.127 120.200 -0.063 0.000 2.273 5 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 5 E C 1.463 178.025 176.600 -0.064 0.000 1.002 5 E CA 1.672 58.037 56.400 -0.058 0.000 0.828 5 E CB -0.727 28.940 29.700 -0.055 0.000 0.747 5 E HN 0.529 nan 8.360 nan 0.000 0.491 6 A N 1.615 124.400 122.820 -0.058 0.000 2.014 6 A HA 0.196 4.516 4.320 -0.000 0.000 0.218 6 A C 2.447 179.991 177.584 -0.066 0.000 1.163 6 A CA 1.401 53.403 52.037 -0.059 0.000 0.652 6 A CB -0.365 18.611 19.000 -0.041 0.000 0.808 6 A HN 0.358 nan 8.150 nan 0.000 0.449 7 A N 0.039 122.830 122.820 -0.048 0.000 1.968 7 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 7 A C 1.992 179.533 177.584 -0.071 0.000 1.169 7 A CA 1.167 53.191 52.037 -0.022 0.000 0.638 7 A CB -0.530 18.493 19.000 0.038 0.000 0.812 7 A HN 0.477 nan 8.150 nan 0.000 0.446 8 I N 0.009 120.533 120.570 -0.077 0.000 2.286 8 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 8 I C 2.607 178.629 176.117 -0.159 0.000 1.115 8 I CA 1.275 62.507 61.300 -0.115 0.000 1.392 8 I CB -0.305 37.641 38.000 -0.090 0.000 1.065 8 I HN 0.231 nan 8.210 nan 0.000 0.418 9 S N 0.791 116.398 115.700 -0.154 0.000 2.343 9 S HA -0.180 4.290 4.470 -0.000 0.000 0.219 9 S C 2.023 176.456 174.600 -0.278 0.000 1.033 9 S CA 1.264 59.358 58.200 -0.177 0.000 1.014 9 S CB -0.371 62.742 63.200 -0.145 0.000 0.915 9 S HN 0.378 nan 8.310 nan 0.000 0.435 10 R N 0.885 121.172 120.500 -0.354 0.000 2.119 10 R HA -0.133 4.207 4.340 -0.000 0.000 0.246 10 R C 2.309 177.946 176.300 -1.105 0.000 1.146 10 R CA 1.441 57.100 56.100 -0.735 0.000 0.962 10 R CB -0.842 29.086 30.300 -0.621 0.000 0.863 10 R HN 0.367 nan 8.270 nan 0.000 0.442 11 L N 0.469 121.357 121.223 -0.558 0.000 2.012 11 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 11 L C 2.507 179.259 176.870 -0.197 0.000 1.073 11 L CA 1.419 56.093 54.840 -0.276 0.000 0.748 11 L CB -0.490 41.444 42.059 -0.208 0.000 0.891 11 L HN 0.213 nan 8.230 nan 0.000 0.431 12 I N -0.565 119.883 120.570 -0.203 0.000 2.226 12 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 12 I C 2.515 178.565 176.117 -0.111 0.000 1.100 12 I CA 1.657 62.881 61.300 -0.126 0.000 1.374 12 I CB -0.744 37.183 38.000 -0.121 0.000 1.057 12 I HN 0.306 nan 8.210 nan 0.000 0.413 13 T N 0.200 114.638 114.554 -0.194 0.000 2.720 13 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 13 T C 1.792 176.492 174.700 -0.000 0.000 1.037 13 T CA 1.558 63.577 62.100 -0.135 0.000 1.144 13 T CB -0.582 68.151 68.868 -0.224 0.000 0.864 13 T HN 0.355 nan 8.240 nan 0.000 0.444 14 Y N 0.878 121.143 120.300 -0.058 0.000 2.097 14 Y HA -0.110 4.440 4.550 0.000 0.000 0.282 14 Y C 2.560 178.424 175.900 -0.060 0.000 1.152 14 Y CA 0.396 58.455 58.100 -0.068 0.000 1.136 14 Y CB -0.341 38.064 38.460 -0.091 0.000 0.975 14 Y HN 0.097 nan 8.280 nan 0.000 0.498 15 L N -0.004 121.283 121.223 0.106 0.000 1.989 15 L HA -0.291 4.049 4.340 -0.000 0.000 0.211 15 L C 2.772 179.665 176.870 0.038 0.000 1.071 15 L CA 1.327 56.196 54.840 0.049 0.000 0.749 15 L CB -0.448 41.626 42.059 0.025 0.000 0.890 15 L HN 0.218 nan 8.230 nan 0.000 0.431 16 R N -0.161 120.354 120.500 0.026 0.000 2.133 16 R HA -0.240 4.100 4.340 -0.000 0.000 0.247 16 R C 2.102 178.417 176.300 0.025 0.000 1.151 16 R CA 1.585 57.695 56.100 0.018 0.000 0.971 16 R CB -0.087 30.213 30.300 0.001 0.000 0.866 16 R HN 0.315 nan 8.270 nan 0.000 0.447 17 I N 0.832 121.427 120.570 0.042 0.000 2.130 17 I HA -0.262 3.908 4.170 -0.000 0.000 0.234 17 I C 2.452 178.584 176.117 0.025 0.000 1.067 17 I CA 1.166 62.489 61.300 0.037 0.000 1.339 17 I CB -1.306 36.731 38.000 0.061 0.000 1.073 17 I HN 0.247 nan 8.210 nan 0.000 0.405 18 L N 0.443 121.680 121.223 0.024 0.000 2.064 18 L HA -0.288 4.052 4.340 -0.000 0.000 0.216 18 L C 2.502 179.384 176.870 0.019 0.000 1.077 18 L CA 1.647 56.495 54.840 0.013 0.000 0.766 18 L CB -0.668 41.394 42.059 0.004 0.000 0.890 18 L HN 0.363 nan 8.230 nan 0.000 0.435 19 E N -0.543 119.671 120.200 0.023 0.000 2.110 19 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 19 E C 2.059 178.670 176.600 0.020 0.000 0.988 19 E CA 0.948 57.362 56.400 0.024 0.000 0.804 19 E CB 0.116 29.832 29.700 0.027 0.000 0.745 19 E HN 0.431 nan 8.360 nan 0.000 0.458 20 E N 0.153 120.363 120.200 0.016 0.000 2.299 20 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 20 E C 2.081 178.685 176.600 0.006 0.000 0.998 20 E CA 0.460 56.867 56.400 0.011 0.000 0.851 20 E CB 0.097 29.803 29.700 0.009 0.000 0.795 20 E HN 0.276 nan 8.360 nan 0.000 0.492 21 L N -0.908 120.319 121.223 0.006 0.000 2.307 21 L HA 0.222 4.562 4.340 -0.000 0.000 0.211 21 L C 2.070 178.939 176.870 -0.002 0.000 1.099 21 L CA 1.253 56.093 54.840 -0.001 0.000 0.816 21 L CB -0.666 41.393 42.059 -0.001 0.000 0.952 21 L HN -0.100 nan 8.230 nan 0.000 0.455 22 E N 1.068 121.274 120.200 0.011 0.000 2.072 22 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 22 E C 2.179 178.787 176.600 0.014 0.000 0.982 22 E CA 1.012 57.423 56.400 0.019 0.000 0.803 22 E CB -0.094 29.628 29.700 0.037 0.000 0.755 22 E HN 0.553 nan 8.360 nan 0.000 0.453 23 A N 0.408 123.237 122.820 0.014 0.000 2.186 23 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 23 A C 1.949 179.535 177.584 0.004 0.000 1.159 23 A CA 1.380 53.424 52.037 0.012 0.000 0.680 23 A CB -0.244 18.764 19.000 0.013 0.000 0.787 23 A HN 0.235 nan 8.150 nan 0.000 0.467 24 Q N -1.246 118.551 119.800 -0.005 0.000 2.247 24 Q HA 0.373 4.713 4.340 -0.000 0.000 0.211 24 Q C 0.403 176.386 176.000 -0.029 0.000 0.861 24 Q CA 0.772 56.567 55.803 -0.013 0.000 0.949 24 Q CB 0.427 29.156 28.738 -0.014 0.000 1.115 24 Q HN 0.965 nan 8.270 nan 0.000 0.507 25 G N -0.199 108.580 108.800 -0.036 0.000 3.405 25 G HA2 0.055 4.015 3.960 -0.000 0.000 0.676 25 G HA3 0.055 4.015 3.960 -0.000 0.000 0.676 25 G C -1.012 173.796 174.900 -0.154 0.000 1.039 25 G CA -0.036 45.017 45.100 -0.079 0.000 0.855 25 G HN 0.608 nan 8.290 nan 0.000 0.443 26 V N 3.489 123.259 119.914 -0.240 0.000 3.307 26 V HA 0.798 4.918 4.120 -0.000 0.000 0.283 26 V C -0.002 175.907 176.094 -0.307 0.000 1.618 26 V CA -0.027 62.091 62.300 -0.302 0.000 1.052 26 V CB 1.894 33.653 31.823 -0.107 0.000 1.200 26 V HN 1.024 nan 8.190 nan 0.000 0.468 27 H N 2.442 121.525 119.070 0.022 0.000 3.207 27 H HA 0.355 4.911 4.556 -0.000 0.000 0.237 27 H C 0.466 175.815 175.328 0.035 0.000 0.959 27 H CA 0.397 56.461 56.048 0.026 0.000 1.091 27 H CB 0.529 30.304 29.762 0.021 0.000 1.447 27 H HN 0.632 nan 8.280 nan 0.000 0.477 28 R N 1.368 121.947 120.500 0.131 0.000 2.561 28 R HA 0.569 4.909 4.340 -0.000 0.000 0.297 28 R C -1.024 175.321 176.300 0.076 0.000 0.969 28 R CA -0.486 55.675 56.100 0.102 0.000 0.879 28 R CB 1.627 31.976 30.300 0.082 0.000 1.178 28 R HN 0.023 nan 8.270 nan 0.000 0.445 29 T N 0.961 115.579 114.554 0.108 0.000 2.921 29 T HA 0.412 4.762 4.350 -0.000 0.000 0.297 29 T C -0.434 174.368 174.700 0.170 0.000 1.013 29 T CA -0.355 61.802 62.100 0.095 0.000 0.990 29 T CB 0.915 69.818 68.868 0.059 0.000 1.023 29 T HN 0.754 nan 8.240 nan 0.000 0.447 30 S N 3.251 119.024 115.700 0.121 0.000 2.707 30 S HA 0.406 4.876 4.470 -0.000 0.000 0.276 30 S C 1.593 176.299 174.600 0.177 0.000 1.179 30 S CA -0.311 57.978 58.200 0.149 0.000 0.992 30 S CB 1.021 64.257 63.200 0.061 0.000 1.030 30 S HN 0.710 nan 8.310 nan 0.000 0.554 31 S N 0.378 116.200 115.700 0.203 0.000 2.368 31 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 31 S C 1.731 176.361 174.600 0.051 0.000 1.030 31 S CA 1.308 59.597 58.200 0.148 0.000 0.999 31 S CB -0.733 62.566 63.200 0.165 0.000 0.844 31 S HN 0.879 nan 8.310 nan 0.000 0.459 32 E N 1.448 121.681 120.200 0.055 0.000 2.058 32 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 32 E C 2.280 178.890 176.600 0.018 0.000 0.997 32 E CA 1.429 57.849 56.400 0.035 0.000 0.801 32 E CB -0.197 29.524 29.700 0.035 0.000 0.746 32 E HN 0.688 nan 8.360 nan 0.000 0.450 33 Q N 0.213 120.025 119.800 0.020 0.000 2.123 33 Q HA -0.112 4.228 4.340 -0.000 0.000 0.199 33 Q C 2.357 178.351 176.000 -0.010 0.000 0.966 33 Q CA 1.019 56.827 55.803 0.008 0.000 0.845 33 Q CB -0.046 28.699 28.738 0.013 0.000 0.907 33 Q HN 0.379 nan 8.270 nan 0.000 0.439 34 L N 0.083 121.284 121.223 -0.036 0.000 2.046 34 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 34 L C 2.443 179.277 176.870 -0.061 0.000 1.077 34 L CA 1.196 55.976 54.840 -0.099 0.000 0.747 34 L CB -0.720 41.186 42.059 -0.255 0.000 0.896 34 L HN 0.452 nan 8.230 nan 0.000 0.432 35 G N 0.313 109.085 108.800 -0.047 0.000 2.402 35 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 35 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 35 G C 1.406 176.310 174.900 0.007 0.000 1.162 35 G CA 0.772 45.864 45.100 -0.012 0.000 0.777 35 G HN 0.610 nan 8.290 nan 0.000 0.539 36 E N 0.445 120.646 120.200 0.002 0.000 2.077 36 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 36 E C 2.353 178.955 176.600 0.004 0.000 0.989 36 E CA 0.801 57.202 56.400 0.002 0.000 0.800 36 E CB -0.514 29.187 29.700 0.001 0.000 0.746 36 E HN 0.435 nan 8.360 nan 0.000 0.452 37 L N 0.353 121.581 121.223 0.008 0.000 2.217 37 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 37 L C 2.391 179.279 176.870 0.030 0.000 1.107 37 L CA 0.873 55.720 54.840 0.011 0.000 0.783 37 L CB -0.177 41.889 42.059 0.012 0.000 0.919 37 L HN 0.265 nan 8.230 nan 0.000 0.442 38 A N -1.438 121.421 122.820 0.064 0.000 2.348 38 A HA 0.086 4.406 4.320 -0.000 0.000 0.224 38 A C 0.862 178.480 177.584 0.056 0.000 1.227 38 A CA -0.205 51.891 52.037 0.098 0.000 0.885 38 A CB 0.067 19.233 19.000 0.277 0.000 0.933 38 A HN 0.434 nan 8.150 nan 0.000 0.506 39 Q N -0.824 118.995 119.800 0.033 0.000 2.460 39 Q HA -0.147 4.193 4.340 -0.000 0.000 0.311 39 Q C -0.360 175.646 176.000 0.010 0.000 1.396 39 Q CA 0.587 56.399 55.803 0.015 0.000 0.838 39 Q CB -2.191 26.553 28.738 0.010 0.000 1.140 39 Q HN 1.019 nan 8.270 nan 0.000 0.415 40 V N -4.459 115.460 119.914 0.009 0.000 3.160 40 V HA 0.796 4.916 4.120 -0.000 0.000 0.310 40 V C 0.526 176.565 176.094 -0.093 0.000 1.181 40 V CA -0.556 61.725 62.300 -0.031 0.000 1.047 40 V CB 1.892 33.735 31.823 0.033 0.000 1.068 40 V HN 0.289 nan 8.190 nan 0.000 0.441 41 T N -0.970 113.440 114.554 -0.240 0.000 2.899 41 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 41 T C 1.255 175.812 174.700 -0.239 0.000 1.033 41 T CA 0.194 62.097 62.100 -0.328 0.000 1.084 41 T CB 1.305 69.652 68.868 -0.868 0.000 0.979 41 T HN 1.644 nan 8.240 nan 0.000 0.532 42 A N 1.789 124.559 122.820 -0.083 0.000 2.067 42 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 42 A C 1.700 179.324 177.584 0.067 0.000 1.158 42 A CA 1.226 53.266 52.037 0.006 0.000 0.661 42 A CB -1.035 18.003 19.000 0.063 0.000 0.801 42 A HN 0.980 nan 8.150 nan 0.000 0.452 43 F N -0.281 119.697 119.950 0.046 0.000 2.335 43 F HA 0.101 4.628 4.527 -0.000 0.000 0.296 43 F C 1.968 177.802 175.800 0.057 0.000 1.091 43 F CA 1.141 59.169 58.000 0.047 0.000 1.399 43 F CB -0.839 38.185 39.000 0.039 0.000 1.067 43 F HN 0.219 nan 8.300 nan 0.000 0.520 44 Q N 1.705 121.258 119.800 -0.412 0.000 2.084 44 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 44 Q C 2.049 178.079 176.000 0.049 0.000 0.978 44 Q CA 2.535 58.244 55.803 -0.156 0.000 0.844 44 Q CB -0.832 27.735 28.738 -0.285 0.000 0.898 44 Q HN 0.350 nan 8.270 nan 0.000 0.426 45 V N 0.858 120.773 119.914 0.002 0.000 2.282 45 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 45 V C 2.406 178.493 176.094 -0.012 0.000 1.057 45 V CA 2.500 64.774 62.300 -0.044 0.000 1.032 45 V CB -0.589 31.120 31.823 -0.189 0.000 0.645 45 V HN 0.391 nan 8.190 nan 0.000 0.447 46 R N -0.018 120.518 120.500 0.060 0.000 2.075 46 R HA -0.218 4.122 4.340 -0.000 0.000 0.230 46 R C 2.397 178.742 176.300 0.076 0.000 1.140 46 R CA 1.883 58.043 56.100 0.100 0.000 0.928 46 R CB -0.544 29.847 30.300 0.152 0.000 0.834 46 R HN 0.339 nan 8.270 nan 0.000 0.429 47 K N 1.258 121.721 120.400 0.105 0.000 2.071 47 K HA -0.242 4.078 4.320 -0.000 0.000 0.217 47 K C 1.492 178.102 176.600 0.017 0.000 1.054 47 K CA 2.352 58.662 56.287 0.039 0.000 0.937 47 K CB -0.571 32.008 32.500 0.132 0.000 0.719 47 K HN 0.105 nan 8.250 nan 0.000 0.454 48 D N 0.081 120.608 120.400 0.212 0.000 2.106 48 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 48 D C 1.889 178.461 176.300 0.455 0.000 0.997 48 D CA 1.549 55.811 54.000 0.437 0.000 0.834 48 D CB -0.250 40.826 40.800 0.461 0.000 0.956 48 D HN 0.273 nan 8.370 nan 0.000 0.448 49 L N 0.615 121.972 121.223 0.224 0.000 2.362 49 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 49 L C 2.310 179.188 176.870 0.012 0.000 1.134 49 L CA 0.407 55.333 54.840 0.144 0.000 0.807 49 L CB -0.209 41.811 42.059 -0.064 0.000 0.927 49 L HN -0.053 nan 8.230 nan 0.000 0.447 50 S N -0.788 114.859 115.700 -0.088 0.000 2.345 50 S HA -0.170 4.300 4.470 -0.000 0.000 0.220 50 S C 1.800 176.288 174.600 -0.186 0.000 1.031 50 S CA 1.025 59.101 58.200 -0.206 0.000 0.996 50 S CB -0.444 62.640 63.200 -0.193 0.000 0.882 50 S HN 0.369 nan 8.310 nan 0.000 0.445 51 Y N 0.698 120.857 120.300 -0.235 0.000 2.332 51 Y HA -0.169 4.381 4.550 0.000 0.000 0.283 51 Y C 0.324 175.685 175.900 -0.898 0.000 1.186 51 Y CA 0.657 58.362 58.100 -0.660 0.000 1.266 51 Y CB -0.527 37.264 38.460 -1.115 0.000 0.973 51 Y HN 0.208 nan 8.280 nan 0.000 0.548 52 F N -0.961 119.067 119.950 0.130 0.000 2.584 52 F HA 0.461 4.988 4.527 -0.000 0.000 0.328 52 F C 0.822 176.621 175.800 -0.001 0.000 1.407 52 F CA -1.509 56.541 58.000 0.084 0.000 1.145 52 F CB 0.208 39.263 39.000 0.092 0.000 1.440 52 F HN -0.109 nan 8.300 nan 0.000 0.580 53 G N 1.563 110.428 108.800 0.107 0.000 2.394 53 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.264 53 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.264 53 G C 0.722 175.579 174.900 -0.072 0.000 0.282 53 G CA 0.989 46.150 45.100 0.101 0.000 1.090 53 G HN 0.706 nan 8.290 nan 0.000 0.486 54 S N 2.882 118.230 115.700 -0.586 0.000 3.037 54 S HA 0.578 5.048 4.470 -0.000 0.000 0.173 54 S C 0.843 175.371 174.600 -0.119 0.000 0.681 54 S CA 0.649 58.695 58.200 -0.256 0.000 0.807 54 S CB 0.243 63.329 63.200 -0.190 0.000 0.789 54 S HN 1.584 nan 8.310 nan 0.000 0.637 62 Y N 1.198 121.503 120.300 0.008 0.000 2.553 62 Y HA 0.529 5.079 4.550 0.000 0.000 0.347 62 Y C -0.060 175.852 175.900 0.021 0.000 1.019 62 Y CA -0.528 57.577 58.100 0.008 0.000 1.032 62 Y CB 2.142 40.594 38.460 -0.013 0.000 1.284 62 Y HN 0.069 nan 8.280 nan 0.000 0.466 63 T N -0.400 114.276 114.554 0.203 0.000 3.162 63 T HA 0.251 4.601 4.350 -0.000 0.000 0.316 63 T C 1.121 175.895 174.700 0.123 0.000 1.182 63 T CA -0.450 61.729 62.100 0.132 0.000 1.015 63 T CB -0.244 68.679 68.868 0.092 0.000 1.089 63 T HN 0.492 nan 8.240 nan 0.000 0.646 64 V N 4.414 124.400 119.914 0.119 0.000 2.240 64 V HA -0.275 3.845 4.120 -0.000 0.000 0.257 64 V C 0.487 176.621 176.094 0.066 0.000 1.067 64 V CA 2.632 64.981 62.300 0.083 0.000 1.067 64 V CB -1.492 30.381 31.823 0.082 0.000 0.683 64 V HN 0.657 nan 8.190 nan 0.000 0.461 65 P HA -0.155 nan 4.420 nan 0.000 0.217 65 P C 1.669 178.997 177.300 0.047 0.000 1.148 65 P CA 2.233 65.368 63.100 0.058 0.000 0.834 65 P CB -0.143 31.591 31.700 0.056 0.000 0.783 66 V N 0.809 120.755 119.914 0.053 0.000 2.239 66 V HA -0.194 3.926 4.120 -0.000 0.000 0.242 66 V C 2.864 178.985 176.094 0.044 0.000 1.038 66 V CA 1.326 63.657 62.300 0.050 0.000 1.002 66 V CB -1.484 30.378 31.823 0.065 0.000 0.641 66 V HN -0.004 nan 8.190 nan 0.000 0.449 67 L N 0.162 121.412 121.223 0.044 0.000 2.089 67 L HA -0.314 4.026 4.340 -0.000 0.000 0.213 67 L C 2.649 179.514 176.870 -0.008 0.000 1.079 67 L CA 2.287 57.125 54.840 -0.004 0.000 0.758 67 L CB -0.378 41.632 42.059 -0.082 0.000 0.891 67 L HN 0.441 nan 8.230 nan 0.000 0.433 68 K N 0.090 120.496 120.400 0.009 0.000 1.969 68 K HA -0.261 4.059 4.320 -0.000 0.000 0.223 68 K C 2.077 178.694 176.600 0.029 0.000 1.048 68 K CA 1.900 58.198 56.287 0.018 0.000 0.983 68 K CB -0.276 32.241 32.500 0.029 0.000 0.738 68 K HN 0.219 nan 8.250 nan 0.000 0.446 69 R N 0.480 121.002 120.500 0.038 0.000 2.185 69 R HA -0.163 4.177 4.340 -0.000 0.000 0.247 69 R C 2.231 178.569 176.300 0.064 0.000 1.159 69 R CA 1.495 57.625 56.100 0.050 0.000 0.988 69 R CB -0.240 30.085 30.300 0.042 0.000 0.871 69 R HN 0.464 nan 8.270 nan 0.000 0.458 70 E N 0.849 121.076 120.200 0.045 0.000 2.017 70 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 70 E C 2.230 178.865 176.600 0.058 0.000 0.997 70 E CA 1.050 57.480 56.400 0.050 0.000 0.804 70 E CB -0.236 29.481 29.700 0.028 0.000 0.757 70 E HN 0.350 nan 8.360 nan 0.000 0.448 71 L N 0.559 121.791 121.223 0.016 0.000 2.012 71 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 71 L C 2.737 179.613 176.870 0.010 0.000 1.073 71 L CA 1.264 56.093 54.840 -0.018 0.000 0.748 71 L CB -0.539 41.508 42.059 -0.019 0.000 0.891 71 L HN 0.072 nan 8.230 nan 0.000 0.431 72 R N -0.778 119.748 120.500 0.043 0.000 2.103 72 R HA -0.257 4.083 4.340 -0.000 0.000 0.242 72 R C 2.290 178.633 176.300 0.071 0.000 1.142 72 R CA 1.976 58.110 56.100 0.056 0.000 0.960 72 R CB -0.682 29.657 30.300 0.064 0.000 0.858 72 R HN 0.418 nan 8.270 nan 0.000 0.439 73 H N 0.372 119.452 119.070 0.016 0.000 2.423 73 H HA 0.020 4.576 4.556 0.000 0.000 0.297 73 H C 1.857 177.203 175.328 0.029 0.000 1.075 73 H CA 1.433 57.497 56.048 0.027 0.000 1.342 73 H CB 0.091 29.870 29.762 0.028 0.000 1.395 73 H HN 0.110 nan 8.280 nan 0.000 0.530 74 I N -0.163 120.444 120.570 0.062 0.000 2.193 74 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 74 I C 1.735 177.817 176.117 -0.058 0.000 1.084 74 I CA 0.907 62.196 61.300 -0.018 0.000 1.365 74 I CB -0.134 37.760 38.000 -0.176 0.000 1.064 74 I HN 0.238 nan 8.210 nan 0.000 0.410 75 L N 0.966 122.153 121.223 -0.060 0.000 2.633 75 L HA 0.025 4.365 4.340 -0.000 0.000 0.235 75 L C 1.387 178.284 176.870 0.046 0.000 1.163 75 L CA 0.609 55.431 54.840 -0.031 0.000 0.859 75 L CB -0.942 41.097 42.059 -0.033 0.000 0.973 75 L HN 0.587 nan 8.230 nan 0.000 0.451 76 G N 0.301 109.130 108.800 0.048 0.000 2.176 76 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 76 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 76 G C 0.639 175.698 174.900 0.265 0.000 1.024 76 G CA 0.234 45.428 45.100 0.156 0.000 0.755 76 G HN 0.389 nan 8.290 nan 0.000 0.507 77 L N 0.321 121.624 121.223 0.132 0.000 2.558 77 L HA 0.109 4.449 4.340 -0.000 0.000 0.225 77 L C 2.211 179.109 176.870 0.047 0.000 1.128 77 L CA 0.745 55.652 54.840 0.112 0.000 0.868 77 L CB -0.201 41.915 42.059 0.095 0.000 1.006 77 L HN 0.482 nan 8.230 nan 0.000 0.454 78 N N 0.035 118.749 118.700 0.024 0.000 2.449 78 N HA -0.032 4.708 4.740 -0.000 0.000 0.191 78 N C 0.731 176.202 175.510 -0.065 0.000 1.161 78 N CA 0.107 53.159 53.050 0.002 0.000 0.863 78 N CB 0.198 38.716 38.487 0.052 0.000 0.980 78 N HN 0.318 nan 8.380 nan 0.000 0.458 79 R N 0.024 120.454 120.500 -0.116 0.000 2.603 79 R HA 0.375 4.715 4.340 -0.000 0.000 0.225 79 R C -0.242 175.894 176.300 -0.274 0.000 1.300 79 R CA -0.698 55.220 56.100 -0.304 0.000 1.075 79 R CB 0.551 30.433 30.300 -0.698 0.000 1.663 79 R HN -0.110 nan 8.270 nan 0.000 0.546 80 K N 1.128 121.293 120.400 -0.392 0.000 2.865 80 K HA 0.139 4.459 4.320 -0.000 0.000 0.215 80 K C -1.762 174.705 176.600 -0.222 0.000 1.120 80 K CA -0.255 55.901 56.287 -0.217 0.000 1.037 80 K CB 0.326 32.748 32.500 -0.130 0.000 1.233 80 K HN 0.369 nan 8.250 nan 0.000 0.577 81 W N 1.044 122.216 121.300 -0.213 0.000 2.190 81 W HA 0.339 4.999 4.660 -0.000 0.000 0.330 81 W C 1.353 177.885 176.519 0.021 0.000 1.299 81 W CA -0.013 57.284 57.345 -0.079 0.000 1.215 81 W CB 0.652 30.086 29.460 -0.044 0.000 1.147 81 W HN 0.574 nan 8.180 nan 0.000 0.563 82 G N 3.484 112.439 108.800 0.259 0.000 2.327 82 G HA2 0.543 4.503 3.960 -0.000 0.000 0.302 82 G HA3 0.543 4.503 3.960 -0.000 0.000 0.302 82 G C -1.117 173.915 174.900 0.219 0.000 1.113 82 G CA -0.678 44.530 45.100 0.180 0.000 0.921 82 G HN 0.461 nan 8.290 nan 0.000 0.425 83 L N 1.786 123.127 121.223 0.195 0.000 2.334 83 L HA 0.691 5.031 4.340 -0.000 0.000 0.272 83 L C 0.385 177.277 176.870 0.038 0.000 1.020 83 L CA -0.798 54.150 54.840 0.179 0.000 0.812 83 L CB 2.028 44.256 42.059 0.282 0.000 1.264 83 L HN 0.758 nan 8.230 nan 0.000 0.439 84 C N 1.645 120.977 119.300 0.054 0.000 3.171 84 C HA 0.725 5.185 4.460 -0.000 0.000 0.308 84 C C -0.771 174.248 174.990 0.048 0.000 1.334 84 C CA -0.956 58.053 59.018 -0.016 0.000 1.473 84 C CB 1.195 29.076 27.740 0.236 0.000 1.866 84 C HN 0.682 nan 8.230 nan 0.000 0.465 85 I N 1.906 122.490 120.570 0.023 0.000 2.466 85 I HA 0.533 4.703 4.170 -0.000 0.000 0.289 85 I C -0.697 175.541 176.117 0.202 0.000 1.026 85 I CA -0.627 60.748 61.300 0.125 0.000 1.078 85 I CB 2.055 40.150 38.000 0.158 0.000 1.249 85 I HN 0.567 nan 8.210 nan 0.000 0.429 86 V N 5.544 125.565 119.914 0.179 0.000 2.370 86 V HA 0.871 4.991 4.120 -0.000 0.000 0.283 86 V C 0.510 176.670 176.094 0.110 0.000 1.023 86 V CA -0.015 62.395 62.300 0.183 0.000 0.857 86 V CB 0.768 32.675 31.823 0.141 0.000 0.985 86 V HN 1.099 nan 8.190 nan 0.000 0.443 90 R N -0.629 119.849 120.500 -0.036 0.000 2.070 90 R HA 0.201 4.541 4.340 -0.000 0.000 0.227 90 R C 2.598 178.862 176.300 -0.059 0.000 1.147 90 R CA 1.588 57.662 56.100 -0.043 0.000 0.924 90 R CB -1.020 29.258 30.300 -0.038 0.000 0.827 90 R HN 0.318 nan 8.270 nan 0.000 0.431 91 L N 0.572 121.750 121.223 -0.076 0.000 2.013 91 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 91 L C 1.965 178.748 176.870 -0.146 0.000 1.073 91 L CA 2.467 57.230 54.840 -0.128 0.000 0.753 91 L CB -1.306 40.656 42.059 -0.162 0.000 0.890 91 L HN 0.333 nan 8.230 nan 0.000 0.432 92 G N -1.446 107.289 108.800 -0.108 0.000 2.545 92 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 92 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 92 G C 1.555 176.442 174.900 -0.022 0.000 1.218 92 G CA 1.084 46.145 45.100 -0.066 0.000 0.787 92 G HN 0.500 nan 8.290 nan 0.000 0.571 93 S N 1.033 116.716 115.700 -0.029 0.000 2.419 93 S HA 0.030 4.500 4.470 -0.000 0.000 0.233 93 S C 2.664 177.249 174.600 -0.025 0.000 1.016 93 S CA 1.155 59.332 58.200 -0.038 0.000 0.974 93 S CB -0.277 62.889 63.200 -0.056 0.000 0.786 93 S HN 0.637 nan 8.310 nan 0.000 0.492 94 A N 1.365 124.168 122.820 -0.028 0.000 1.897 94 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 94 A C 2.075 179.679 177.584 0.033 0.000 1.181 94 A CA 0.838 52.867 52.037 -0.013 0.000 0.620 94 A CB -0.592 18.381 19.000 -0.046 0.000 0.821 94 A HN 0.433 nan 8.150 nan 0.000 0.443 95 L N -0.619 120.615 121.223 0.018 0.000 2.017 95 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 95 L C 3.015 180.062 176.870 0.294 0.000 1.073 95 L CA 1.156 56.072 54.840 0.127 0.000 0.745 95 L CB -0.487 41.601 42.059 0.048 0.000 0.894 95 L HN 0.438 nan 8.230 nan 0.000 0.432 96 A N -0.842 122.082 122.820 0.173 0.000 2.186 96 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 96 A C 1.473 179.090 177.584 0.054 0.000 1.159 96 A CA 1.847 53.963 52.037 0.132 0.000 0.680 96 A CB -0.356 18.684 19.000 0.068 0.000 0.787 96 A HN 0.406 nan 8.150 nan 0.000 0.467 97 D N -2.781 117.679 120.400 0.100 0.000 2.398 97 D HA 0.124 4.764 4.640 -0.000 0.000 0.210 97 D C -0.066 176.348 176.300 0.190 0.000 1.094 97 D CA -0.228 53.821 54.000 0.081 0.000 0.839 97 D CB -0.127 40.698 40.800 0.042 0.000 0.963 97 D HN 0.436 nan 8.370 nan 0.000 0.506 98 Y N 3.752 124.146 120.300 0.156 0.000 2.620 98 Y HA 0.138 4.688 4.550 0.000 0.000 0.330 98 Y C -1.579 174.476 175.900 0.258 0.000 1.186 98 Y CA -1.864 56.366 58.100 0.217 0.000 1.467 98 Y CB 0.875 39.520 38.460 0.309 0.000 1.262 98 Y HN -0.095 nan 8.280 nan 0.000 0.550 99 P HA 0.190 nan 4.420 nan 0.000 0.249 99 P C 0.231 177.285 177.300 -0.409 0.000 1.583 99 P CA 0.440 63.418 63.100 -0.204 0.000 0.988 99 P CB 0.043 31.683 31.700 -0.101 0.000 1.530 100 G N -1.114 107.143 108.800 -0.904 0.000 3.651 100 G HA2 0.095 4.055 3.960 -0.000 0.000 0.279 100 G HA3 0.095 4.055 3.960 -0.000 0.000 0.279 100 G C 0.407 175.187 174.900 -0.200 0.000 1.024 100 G CA -0.120 44.581 45.100 -0.663 0.000 0.813 100 G HN 0.006 nan 8.290 nan 0.000 0.518 101 F N 1.472 121.360 119.950 -0.104 0.000 2.558 101 F HA 0.284 4.811 4.527 -0.000 0.000 0.298 101 F C 1.975 177.888 175.800 0.189 0.000 1.119 101 F CA 0.710 58.765 58.000 0.092 0.000 1.451 101 F CB -0.026 39.063 39.000 0.148 0.000 1.091 101 F HN 0.323 nan 8.300 nan 0.000 0.563 102 G N 0.407 109.362 108.800 0.258 0.000 2.855 102 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.352 102 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.352 102 G C 0.423 175.447 174.900 0.207 0.000 1.415 102 G CA 0.005 45.228 45.100 0.205 0.000 0.871 102 G HN 0.206 nan 8.290 nan 0.000 0.543 103 E N -0.160 120.119 120.200 0.132 0.000 2.285 103 E HA 0.114 4.464 4.350 -0.000 0.000 0.194 103 E C 2.747 179.383 176.600 0.059 0.000 0.997 103 E CA 1.353 57.806 56.400 0.088 0.000 0.845 103 E CB -0.050 29.680 29.700 0.050 0.000 0.782 103 E HN 0.445 nan 8.360 nan 0.000 0.491 104 S N -0.242 115.484 115.700 0.044 0.000 2.474 104 S HA 0.024 4.494 4.470 -0.000 0.000 0.235 104 S C 0.010 174.336 174.600 -0.456 0.000 0.997 104 S CA 0.563 58.658 58.200 -0.175 0.000 0.949 104 S CB -0.034 63.046 63.200 -0.201 0.000 0.766 104 S HN 0.086 nan 8.310 nan 0.000 0.517 105 F N 0.909 121.002 119.950 0.240 0.000 2.547 105 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 105 F C -0.110 175.835 175.800 0.241 0.000 1.121 105 F CA -0.927 57.246 58.000 0.289 0.000 0.911 105 F CB 1.659 40.856 39.000 0.328 0.000 1.179 105 F HN -0.109 nan 8.300 nan 0.000 0.443 106 E N 4.464 124.849 120.200 0.310 0.000 2.265 106 E HA 0.413 4.763 4.350 -0.000 0.000 0.262 106 E C -1.479 175.163 176.600 0.069 0.000 0.889 106 E CA -0.585 55.900 56.400 0.142 0.000 0.789 106 E CB 1.389 31.142 29.700 0.087 0.000 1.221 106 E HN 0.660 nan 8.360 nan 0.000 0.414 107 L N 4.534 125.720 121.223 -0.063 0.000 2.453 107 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 107 L C 1.140 177.918 176.870 -0.154 0.000 1.182 107 L CA 0.469 55.206 54.840 -0.171 0.000 0.858 107 L CB 0.398 42.303 42.059 -0.257 0.000 1.120 107 L HN 0.631 nan 8.230 nan 0.000 0.474 108 R N 1.730 122.095 120.500 -0.224 0.000 2.549 108 R HA 0.321 4.661 4.340 -0.000 0.000 0.399 108 R C -0.012 176.153 176.300 -0.225 0.000 0.964 108 R CA -0.252 55.769 56.100 -0.132 0.000 1.173 108 R CB 1.352 31.644 30.300 -0.014 0.000 1.535 108 R HN 0.773 nan 8.270 nan 0.000 0.551 109 G N 0.555 108.974 108.800 -0.635 0.000 2.733 109 G HA2 0.503 4.463 3.960 -0.000 0.000 0.297 109 G HA3 0.503 4.463 3.960 -0.000 0.000 0.297 109 G C -1.537 172.584 174.900 -1.298 0.000 1.452 109 G CA -0.535 44.127 45.100 -0.729 0.000 0.940 109 G HN 0.034 nan 8.290 nan 0.000 0.547 110 F N 0.997 120.449 119.950 -0.830 0.000 2.828 110 F HA 0.545 5.072 4.527 -0.000 0.000 0.355 110 F C -0.919 174.456 175.800 -0.707 0.000 1.200 110 F CA -0.905 56.799 58.000 -0.494 0.000 1.062 110 F CB 1.614 40.448 39.000 -0.277 0.000 1.351 110 F HN 0.291 nan 8.300 nan 0.000 0.504 111 F N 1.758 121.772 119.950 0.107 0.000 2.482 111 F HA 0.597 5.124 4.527 0.000 0.000 0.331 111 F C -0.068 175.744 175.800 0.021 0.000 1.115 111 F CA -0.890 57.147 58.000 0.061 0.000 0.955 111 F CB 1.499 40.526 39.000 0.044 0.000 1.136 111 F HN 0.373 nan 8.300 nan 0.000 0.452 112 D N 0.874 121.332 120.400 0.096 0.000 2.610 112 D HA 0.327 4.967 4.640 -0.000 0.000 0.271 112 D C -0.664 175.536 176.300 -0.167 0.000 1.174 112 D CA -0.332 53.665 54.000 -0.005 0.000 0.949 112 D CB 3.102 43.895 40.800 -0.012 0.000 1.430 112 D HN 0.459 nan 8.370 nan 0.000 0.467 113 V N 0.455 120.259 119.914 -0.184 0.000 3.612 113 V HA 0.094 4.214 4.120 -0.000 0.000 0.268 113 V C 0.097 176.092 176.094 -0.165 0.000 1.365 113 V CA 0.087 62.194 62.300 -0.320 0.000 1.044 113 V CB 0.352 32.067 31.823 -0.180 0.000 0.820 113 V HN 0.505 nan 8.190 nan 0.000 0.444 114 D N 2.517 122.864 120.400 -0.088 0.000 2.359 114 D HA 0.044 4.684 4.640 -0.000 0.000 0.273 114 D C -1.063 175.220 176.300 -0.029 0.000 1.362 114 D CA -1.305 52.670 54.000 -0.041 0.000 1.010 114 D CB 1.535 42.318 40.800 -0.029 0.000 1.090 114 D HN 0.280 nan 8.370 nan 0.000 0.521 115 P HA -0.220 nan 4.420 nan 0.000 0.218 115 P C 0.942 178.251 177.300 0.014 0.000 1.152 115 P CA 1.084 64.198 63.100 0.024 0.000 0.857 115 P CB 0.433 32.156 31.700 0.039 0.000 0.787 116 E N -0.609 119.592 120.200 0.003 0.000 2.511 116 E HA -0.030 4.320 4.350 -0.000 0.000 0.196 116 E C 1.618 178.212 176.600 -0.011 0.000 1.066 116 E CA 0.641 57.040 56.400 -0.002 0.000 0.871 116 E CB -0.273 29.424 29.700 -0.004 0.000 0.863 116 E HN 0.253 nan 8.360 nan 0.000 0.520 117 K N -1.675 118.716 120.400 -0.015 0.000 2.474 117 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 117 K C 1.398 177.985 176.600 -0.022 0.000 1.248 117 K CA 0.329 56.601 56.287 -0.025 0.000 0.946 117 K CB 0.703 33.185 32.500 -0.030 0.000 1.102 117 K HN -0.090 nan 8.250 nan 0.000 0.541 118 V N 1.223 121.131 119.914 -0.010 0.000 3.061 118 V HA -0.198 3.922 4.120 -0.000 0.000 0.269 118 V C 1.645 177.750 176.094 0.017 0.000 1.154 118 V CA 2.190 64.497 62.300 0.011 0.000 1.168 118 V CB -0.526 31.327 31.823 0.051 0.000 0.758 118 V HN 0.521 nan 8.190 nan 0.000 0.530 119 G N -1.231 107.569 108.800 0.000 0.000 3.274 119 G HA2 0.108 4.068 3.960 -0.000 0.000 0.250 119 G HA3 0.108 4.068 3.960 -0.000 0.000 0.250 119 G C 0.587 175.470 174.900 -0.027 0.000 1.024 119 G CA -0.465 44.632 45.100 -0.004 0.000 0.840 119 G HN 0.357 nan 8.290 nan 0.000 0.522 120 R N 1.280 121.754 120.500 -0.043 0.000 2.538 120 R HA 0.150 4.490 4.340 -0.000 0.000 0.282 120 R C -2.591 173.652 176.300 -0.095 0.000 1.009 120 R CA -0.788 55.272 56.100 -0.066 0.000 1.063 120 R CB 0.372 30.626 30.300 -0.077 0.000 0.945 120 R HN -0.016 nan 8.270 nan 0.000 0.414 121 P HA 0.082 nan 4.420 nan 0.000 0.280 121 P C -1.178 176.020 177.300 -0.171 0.000 1.244 121 P CA -0.342 62.691 63.100 -0.111 0.000 0.784 121 P CB 1.334 32.987 31.700 -0.079 0.000 0.913 122 V N 0.507 120.269 119.914 -0.255 0.000 3.078 122 V HA 0.543 4.663 4.120 -0.000 0.000 0.311 122 V C 0.168 176.054 176.094 -0.346 0.000 1.138 122 V CA -1.709 60.370 62.300 -0.369 0.000 1.007 122 V CB 1.885 33.311 31.823 -0.662 0.000 1.045 122 V HN 0.367 nan 8.190 nan 0.000 0.432 123 R N 1.662 121.985 120.500 -0.295 0.000 4.240 123 R HA 0.248 4.588 4.340 -0.000 0.000 0.255 123 R C 1.015 177.230 176.300 -0.141 0.000 0.494 123 R CA 1.738 57.729 56.100 -0.182 0.000 0.974 123 R CB -1.166 29.047 30.300 -0.144 0.000 0.920 123 R HN 1.994 nan 8.270 nan 0.000 0.309 124 G N 2.356 111.107 108.800 -0.082 0.000 3.050 124 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.234 124 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.234 124 G C 0.518 175.416 174.900 -0.004 0.000 1.521 124 G CA -0.202 44.893 45.100 -0.009 0.000 1.090 124 G HN 0.831 nan 8.290 nan 0.000 0.556 125 G N -0.146 108.704 108.800 0.084 0.000 2.522 125 G HA2 0.610 4.570 3.960 -0.000 0.000 0.223 125 G HA3 0.610 4.570 3.960 -0.000 0.000 0.223 125 G C 0.430 175.320 174.900 -0.015 0.000 1.565 125 G CA 2.523 47.672 45.100 0.083 0.000 1.053 125 G HN 2.210 nan 8.290 nan 0.000 0.547 126 V N -2.852 117.069 119.914 0.012 0.000 2.932 126 V HA 0.565 4.685 4.120 -0.000 0.000 0.307 126 V C -0.088 175.983 176.094 -0.038 0.000 1.147 126 V CA -1.308 60.958 62.300 -0.057 0.000 0.951 126 V CB 1.491 33.294 31.823 -0.034 0.000 1.031 126 V HN 0.652 nan 8.190 nan 0.000 0.426 127 I N 2.733 123.251 120.570 -0.087 0.000 2.775 127 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 127 I C 0.733 176.821 176.117 -0.048 0.000 1.203 127 I CA 0.823 62.085 61.300 -0.064 0.000 1.433 127 I CB 0.210 38.169 38.000 -0.068 0.000 1.354 127 I HN 0.809 nan 8.210 nan 0.000 0.579 128 E N 3.541 123.692 120.200 -0.083 0.000 2.412 128 E HA 0.378 4.728 4.350 -0.000 0.000 0.255 128 E C -0.765 175.929 176.600 0.156 0.000 0.933 128 E CA -0.883 55.538 56.400 0.036 0.000 0.823 128 E CB 1.463 31.187 29.700 0.041 0.000 1.352 128 E HN 0.482 nan 8.360 nan 0.000 0.406 129 H N 0.428 119.598 119.070 0.167 0.000 2.496 129 H HA 0.146 4.702 4.556 -0.000 0.000 0.342 129 H C 0.788 176.276 175.328 0.266 0.000 1.170 129 H CA -0.264 55.886 56.048 0.170 0.000 1.274 129 H CB 1.625 31.451 29.762 0.107 0.000 1.538 129 H HN 0.364 nan 8.280 nan 0.000 0.542 130 V N 0.359 120.529 119.914 0.428 0.000 3.444 130 V HA -0.042 4.078 4.120 -0.000 0.000 0.271 130 V C 1.085 177.324 176.094 0.242 0.000 1.188 130 V CA 1.214 63.693 62.300 0.298 0.000 1.168 130 V CB -0.247 31.664 31.823 0.146 0.000 0.810 130 V HN 0.484 nan 8.190 nan 0.000 0.500 131 D N 1.506 122.110 120.400 0.341 0.000 2.107 131 D HA 0.019 4.659 4.640 -0.000 0.000 0.204 131 D C 2.124 178.451 176.300 0.046 0.000 0.978 131 D CA 1.520 55.568 54.000 0.079 0.000 0.852 131 D CB -0.385 40.351 40.800 -0.106 0.000 1.008 131 D HN 0.427 nan 8.370 nan 0.000 0.458 132 L N 0.929 122.209 121.223 0.094 0.000 2.369 132 L HA -0.222 4.118 4.340 -0.000 0.000 0.220 132 L C 2.370 179.260 176.870 0.033 0.000 1.119 132 L CA 0.332 55.227 54.840 0.091 0.000 0.780 132 L CB -0.656 41.512 42.059 0.180 0.000 0.906 132 L HN 0.113 nan 8.230 nan 0.000 0.442 133 L N 0.015 121.195 121.223 -0.073 0.000 1.987 133 L HA -0.261 4.079 4.340 -0.000 0.000 0.230 133 L C -0.025 176.767 176.870 -0.131 0.000 1.089 133 L CA 2.046 56.734 54.840 -0.255 0.000 0.802 133 L CB -2.022 39.837 42.059 -0.333 0.000 0.905 133 L HN 0.229 nan 8.230 nan 0.000 0.441 134 P HA -0.232 nan 4.420 nan 0.000 0.220 134 P C 1.075 178.360 177.300 -0.026 0.000 1.142 134 P CA 1.633 64.704 63.100 -0.047 0.000 0.801 134 P CB -0.096 31.585 31.700 -0.031 0.000 0.764 135 Q N -2.591 117.202 119.800 -0.013 0.000 2.378 135 Q HA 0.142 4.482 4.340 -0.000 0.000 0.229 135 Q C 1.839 177.852 176.000 0.022 0.000 0.882 135 Q CA 0.046 55.854 55.803 0.008 0.000 0.936 135 Q CB -0.062 28.688 28.738 0.020 0.000 1.092 135 Q HN -0.006 nan 8.270 nan 0.000 0.535 136 R N 0.382 120.899 120.500 0.028 0.000 2.173 136 R HA 0.152 4.492 4.340 -0.000 0.000 0.208 136 R C 1.922 178.244 176.300 0.037 0.000 1.035 136 R CA 0.761 56.902 56.100 0.068 0.000 1.004 136 R CB 0.016 30.423 30.300 0.178 0.000 0.917 136 R HN 0.089 nan 8.270 nan 0.000 0.462 137 V N 1.066 120.967 119.914 -0.021 0.000 2.239 137 V HA -0.100 4.020 4.120 -0.000 0.000 0.236 137 V C -0.954 175.142 176.094 0.003 0.000 1.040 137 V CA 1.477 63.763 62.300 -0.024 0.000 0.996 137 V CB -1.082 30.700 31.823 -0.068 0.000 0.640 137 V HN 0.132 nan 8.190 nan 0.000 0.456 138 P HA -0.287 nan 4.420 nan 0.000 0.233 138 P C 1.349 178.653 177.300 0.008 0.000 1.141 138 P CA 2.505 65.607 63.100 0.003 0.000 0.951 138 P CB -0.256 31.444 31.700 -0.000 0.000 0.778 139 G N -2.621 106.185 108.800 0.010 0.000 2.656 139 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.211 139 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.211 139 G C 1.296 176.202 174.900 0.009 0.000 1.137 139 G CA 0.082 45.186 45.100 0.007 0.000 0.802 139 G HN 0.237 nan 8.290 nan 0.000 0.527 140 R N -0.759 119.755 120.500 0.024 0.000 2.549 140 R HA 0.408 4.748 4.340 -0.000 0.000 0.361 140 R C -0.559 175.775 176.300 0.057 0.000 0.969 140 R CA -0.068 56.050 56.100 0.031 0.000 1.158 140 R CB 0.942 31.261 30.300 0.032 0.000 1.456 140 R HN 0.205 nan 8.270 nan 0.000 0.540 141 I N 1.034 121.642 120.570 0.064 0.000 2.521 141 I HA 0.175 4.345 4.170 -0.000 0.000 0.277 141 I C -0.012 176.172 176.117 0.112 0.000 1.054 141 I CA -0.277 61.078 61.300 0.093 0.000 1.117 141 I CB 1.985 40.030 38.000 0.074 0.000 1.217 141 I HN -0.063 nan 8.210 nan 0.000 0.469 142 E N 4.472 124.785 120.200 0.187 0.000 2.075 142 E HA 0.188 4.538 4.350 -0.000 0.000 0.190 142 E C 0.255 176.974 176.600 0.198 0.000 0.969 142 E CA 0.972 57.515 56.400 0.238 0.000 0.815 142 E CB 0.459 30.433 29.700 0.457 0.000 0.776 142 E HN 0.339 nan 8.360 nan 0.000 0.457 143 I N 0.392 121.089 120.570 0.210 0.000 2.493 143 I HA 0.597 4.767 4.170 -0.000 0.000 0.298 143 I C -0.391 175.801 176.117 0.124 0.000 0.998 143 I CA -1.192 60.186 61.300 0.131 0.000 1.137 143 I CB 1.293 39.357 38.000 0.107 0.000 1.310 143 I HN -0.107 nan 8.210 nan 0.000 0.445 144 A N 6.818 129.693 122.820 0.092 0.000 2.374 144 A HA 0.754 5.074 4.320 -0.000 0.000 0.305 144 A C -0.822 176.837 177.584 0.125 0.000 1.053 144 A CA -0.602 51.497 52.037 0.102 0.000 0.726 144 A CB 1.238 20.278 19.000 0.067 0.000 1.229 144 A HN 0.653 nan 8.150 nan 0.000 0.431 145 L N 2.866 124.190 121.223 0.168 0.000 2.260 145 L HA 0.328 4.668 4.340 -0.000 0.000 0.289 145 L C -0.548 176.446 176.870 0.206 0.000 1.057 145 L CA -0.681 54.306 54.840 0.244 0.000 0.811 145 L CB 0.945 43.167 42.059 0.271 0.000 1.184 145 L HN 0.628 nan 8.230 nan 0.000 0.429 146 L N 4.935 126.305 121.223 0.245 0.000 2.282 146 L HA 0.266 4.606 4.340 -0.000 0.000 0.287 146 L C 0.740 177.729 176.870 0.199 0.000 1.075 146 L CA 0.413 55.360 54.840 0.179 0.000 0.839 146 L CB 0.749 42.888 42.059 0.133 0.000 1.219 146 L HN 0.656 nan 8.230 nan 0.000 0.434 147 T N 2.073 116.678 114.554 0.084 0.000 3.393 147 T HA 0.427 4.777 4.350 -0.000 0.000 0.255 147 T C 0.064 174.776 174.700 0.021 0.000 1.008 147 T CA -0.058 62.045 62.100 0.006 0.000 1.053 147 T CB -0.417 68.359 68.868 -0.152 0.000 1.120 147 T HN 0.348 nan 8.240 nan 0.000 0.538 148 V N -2.132 117.811 119.914 0.048 0.000 3.193 148 V HA 0.846 4.966 4.120 -0.000 0.000 0.320 148 V C -2.789 173.328 176.094 0.038 0.000 1.112 148 V CA -2.856 59.465 62.300 0.035 0.000 1.026 148 V CB 0.601 32.447 31.823 0.037 0.000 1.128 148 V HN 0.071 nan 8.190 nan 0.000 0.452 149 P HA 0.317 nan 4.420 nan 0.000 0.272 149 P C 0.600 177.918 177.300 0.030 0.000 1.240 149 P CA -0.412 62.705 63.100 0.028 0.000 0.791 149 P CB 0.403 32.115 31.700 0.020 0.000 0.978 150 R N 1.290 121.808 120.500 0.029 0.000 2.152 150 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 150 R C 0.711 177.022 176.300 0.018 0.000 1.117 150 R CA 1.397 57.511 56.100 0.024 0.000 0.981 150 R CB -0.498 29.814 30.300 0.020 0.000 0.870 150 R HN 0.282 nan 8.270 nan 0.000 0.451 151 E N 0.211 120.421 120.200 0.017 0.000 2.485 151 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 151 E C 0.538 177.147 176.600 0.015 0.000 1.098 151 E CA 0.702 57.110 56.400 0.014 0.000 0.878 151 E CB 1.156 30.863 29.700 0.012 0.000 0.939 151 E HN 0.598 nan 8.360 nan 0.000 0.503 152 A N -0.647 122.184 122.820 0.018 0.000 2.591 152 A HA 0.463 4.783 4.320 -0.000 0.000 0.204 152 A C 1.923 179.521 177.584 0.022 0.000 1.410 152 A CA 0.558 52.606 52.037 0.020 0.000 1.065 152 A CB 0.069 19.081 19.000 0.020 0.000 1.362 152 A HN 0.162 nan 8.150 nan 0.000 0.566 153 A N 0.416 123.251 122.820 0.025 0.000 1.859 153 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 153 A C 2.101 179.697 177.584 0.020 0.000 1.198 153 A CA 2.474 54.528 52.037 0.028 0.000 0.629 153 A CB -0.623 18.394 19.000 0.029 0.000 0.830 153 A HN 0.511 nan 8.150 nan 0.000 0.446 154 Q N -0.089 119.720 119.800 0.014 0.000 1.948 154 Q HA -0.164 4.176 4.340 -0.000 0.000 0.205 154 Q C 1.919 177.925 176.000 0.011 0.000 0.992 154 Q CA 2.402 58.211 55.803 0.009 0.000 0.849 154 Q CB -0.430 28.311 28.738 0.006 0.000 0.918 154 Q HN 0.646 nan 8.270 nan 0.000 0.421 155 K N -0.578 119.829 120.400 0.012 0.000 2.366 155 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 155 K C 1.670 178.279 176.600 0.015 0.000 1.045 155 K CA 1.036 57.331 56.287 0.013 0.000 0.934 155 K CB -0.184 32.325 32.500 0.016 0.000 0.746 155 K HN 0.331 nan 8.250 nan 0.000 0.470 156 A N 0.553 123.383 122.820 0.017 0.000 2.014 156 A HA 0.227 4.547 4.320 -0.000 0.000 0.210 156 A C 2.223 179.814 177.584 0.012 0.000 1.188 156 A CA 0.768 52.816 52.037 0.018 0.000 0.731 156 A CB -0.143 18.874 19.000 0.027 0.000 0.858 156 A HN 0.241 nan 8.150 nan 0.000 0.464 157 A N 0.904 123.732 122.820 0.012 0.000 1.858 157 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 157 A C 1.686 179.270 177.584 0.000 0.000 1.190 157 A CA 2.031 54.072 52.037 0.007 0.000 0.617 157 A CB -0.753 18.251 19.000 0.007 0.000 0.827 157 A HN 0.408 nan 8.150 nan 0.000 0.443 158 D N 0.204 120.605 120.400 0.001 0.000 2.127 158 D HA -0.181 4.459 4.640 -0.000 0.000 0.190 158 D C 1.798 178.094 176.300 -0.006 0.000 1.000 158 D CA 1.121 55.120 54.000 -0.002 0.000 0.839 158 D CB -0.375 40.425 40.800 0.001 0.000 0.955 158 D HN 0.223 nan 8.370 nan 0.000 0.446 159 L N 0.048 121.267 121.223 -0.006 0.000 2.189 159 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 159 L C 2.305 179.156 176.870 -0.032 0.000 1.097 159 L CA 1.226 56.057 54.840 -0.014 0.000 0.764 159 L CB -0.828 41.227 42.059 -0.007 0.000 0.900 159 L HN 0.200 nan 8.230 nan 0.000 0.436 160 L N -0.734 120.471 121.223 -0.030 0.000 2.168 160 L HA -0.035 4.305 4.340 -0.000 0.000 0.203 160 L C 1.831 178.687 176.870 -0.025 0.000 1.078 160 L CA 0.270 55.086 54.840 -0.040 0.000 0.780 160 L CB -0.259 41.782 42.059 -0.031 0.000 0.939 160 L HN 0.113 nan 8.230 nan 0.000 0.451 161 V N -2.480 117.426 119.914 -0.013 0.000 3.451 161 V HA 0.343 4.463 4.120 -0.000 0.000 0.332 161 V C 0.752 176.841 176.094 -0.009 0.000 1.198 161 V CA 0.665 62.961 62.300 -0.008 0.000 1.317 161 V CB -0.985 30.835 31.823 -0.004 0.000 1.117 161 V HN 0.314 nan 8.190 nan 0.000 0.421 162 A N -0.614 122.198 122.820 -0.015 0.000 2.519 162 A HA 0.849 5.168 4.320 -0.000 0.000 0.236 162 A C 0.932 178.502 177.584 -0.022 0.000 0.875 162 A CA 0.479 52.508 52.037 -0.014 0.000 1.172 162 A CB 0.228 19.221 19.000 -0.012 0.000 1.211 162 A HN 1.221 nan 8.150 nan 0.000 0.454 163 A N -1.350 121.454 122.820 -0.028 0.000 2.701 163 A HA 0.540 4.860 4.320 -0.000 0.000 0.241 163 A C 1.348 178.914 177.584 -0.030 0.000 1.231 163 A CA 0.687 52.701 52.037 -0.039 0.000 1.003 163 A CB -0.078 18.879 19.000 -0.071 0.000 1.281 163 A HN 2.024 nan 8.150 nan 0.000 0.600 164 G N -0.247 108.543 108.800 -0.016 0.000 2.141 164 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.195 164 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.195 164 G C -0.127 174.778 174.900 0.007 0.000 1.012 164 G CA 0.099 45.198 45.100 -0.002 0.000 0.696 164 G HN 0.792 nan 8.290 nan 0.000 0.508 165 I N 0.115 120.687 120.570 0.003 0.000 2.519 165 I HA 0.556 4.726 4.170 -0.000 0.000 0.287 165 I C 1.193 177.330 176.117 0.033 0.000 1.047 165 I CA -0.412 60.898 61.300 0.017 0.000 1.381 165 I CB 0.929 38.931 38.000 0.003 0.000 1.417 165 I HN 0.160 nan 8.210 nan 0.000 0.540 166 K N 4.031 124.466 120.400 0.059 0.000 2.262 166 K HA 0.350 4.670 4.320 -0.000 0.000 0.200 166 K C 0.618 177.245 176.600 0.044 0.000 1.058 166 K CA 0.296 56.625 56.287 0.069 0.000 0.974 166 K CB 0.233 32.810 32.500 0.127 0.000 0.910 166 K HN 0.732 nan 8.250 nan 0.000 0.484 167 G N 0.678 109.501 108.800 0.040 0.000 2.569 167 G HA2 0.630 4.590 3.960 -0.000 0.000 0.300 167 G HA3 0.630 4.590 3.960 -0.000 0.000 0.300 167 G C -1.248 173.653 174.900 0.000 0.000 1.269 167 G CA -0.434 44.664 45.100 -0.002 0.000 0.959 167 G HN -0.076 nan 8.290 nan 0.000 0.478 168 I N 0.729 121.285 120.570 -0.023 0.000 2.571 168 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 168 I C -0.771 175.319 176.117 -0.045 0.000 1.115 168 I CA -0.537 60.756 61.300 -0.011 0.000 1.045 168 I CB 1.922 39.918 38.000 -0.008 0.000 1.238 168 I HN 0.311 nan 8.210 nan 0.000 0.424 169 L N 5.629 126.840 121.223 -0.019 0.000 2.314 169 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 169 L C 0.075 176.901 176.870 -0.074 0.000 1.068 169 L CA -0.407 54.370 54.840 -0.105 0.000 0.894 169 L CB 0.433 42.463 42.059 -0.047 0.000 1.275 169 L HN 0.540 nan 8.230 nan 0.000 0.432 170 N N 2.004 120.627 118.700 -0.128 0.000 2.470 170 N HA 0.099 4.839 4.740 -0.000 0.000 0.268 170 N C 0.168 175.587 175.510 -0.152 0.000 1.136 170 N CA 0.286 53.306 53.050 -0.050 0.000 0.961 170 N CB 0.642 39.099 38.487 -0.051 0.000 1.067 170 N HN 0.259 nan 8.380 nan 0.000 0.468 171 F N 1.403 121.345 119.950 -0.015 0.000 2.717 171 F HA 0.425 4.952 4.527 -0.000 0.000 0.297 171 F C 1.355 177.153 175.800 -0.004 0.000 1.113 171 F CA -0.233 57.761 58.000 -0.010 0.000 1.319 171 F CB -0.097 38.905 39.000 0.003 0.000 1.097 171 F HN 0.471 nan 8.300 nan 0.000 0.595 172 A N 2.349 125.268 122.820 0.164 0.000 2.498 172 A HA 0.162 4.482 4.320 -0.000 0.000 0.239 172 A C -1.628 175.984 177.584 0.047 0.000 1.068 172 A CA -0.845 51.249 52.037 0.094 0.000 0.766 172 A CB -0.579 18.462 19.000 0.068 0.000 1.003 172 A HN 0.071 nan 8.150 nan 0.000 0.497 173 P HA 0.118 nan 4.420 nan 0.000 0.269 173 P C -0.410 176.888 177.300 -0.004 0.000 1.601 173 P CA 0.559 63.664 63.100 0.009 0.000 0.831 173 P CB -0.941 30.769 31.700 0.017 0.000 1.688 174 V N -3.984 115.928 119.914 -0.003 0.000 2.971 174 V HA 0.444 4.564 4.120 -0.000 0.000 0.309 174 V C -0.508 175.576 176.094 -0.016 0.000 1.130 174 V CA -1.379 60.915 62.300 -0.009 0.000 0.964 174 V CB 2.114 33.936 31.823 -0.000 0.000 1.029 174 V HN -0.189 nan 8.190 nan 0.000 0.427 175 V N 5.405 125.307 119.914 -0.022 0.000 2.455 175 V HA 0.442 4.562 4.120 -0.000 0.000 0.273 175 V C 0.129 176.212 176.094 -0.019 0.000 1.045 175 V CA -0.007 62.277 62.300 -0.026 0.000 0.976 175 V CB 0.507 32.312 31.823 -0.030 0.000 0.993 175 V HN 0.797 nan 8.190 nan 0.000 0.475 176 L N 5.489 126.701 121.223 -0.019 0.000 2.418 176 L HA 0.523 4.863 4.340 -0.000 0.000 0.265 176 L C -0.115 176.746 176.870 -0.014 0.000 1.143 176 L CA -0.482 54.350 54.840 -0.013 0.000 0.809 176 L CB 0.885 42.938 42.059 -0.010 0.000 1.124 176 L HN 0.560 nan 8.230 nan 0.000 0.456 177 E N 1.606 121.800 120.200 -0.010 0.000 2.102 177 E HA 0.433 4.783 4.350 -0.000 0.000 0.263 177 E C -1.125 175.470 176.600 -0.008 0.000 0.894 177 E CA -0.183 56.211 56.400 -0.010 0.000 0.746 177 E CB 1.550 31.246 29.700 -0.007 0.000 1.129 177 E HN 0.340 nan 8.360 nan 0.000 0.416 178 V N 1.270 121.178 119.914 -0.010 0.000 2.841 178 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 178 V C -2.543 173.547 176.094 -0.007 0.000 1.090 178 V CA -2.801 59.495 62.300 -0.008 0.000 0.930 178 V CB 1.789 33.607 31.823 -0.008 0.000 1.014 178 V HN 0.394 nan 8.190 nan 0.000 0.425 179 P HA 0.050 nan 4.420 nan 0.000 0.259 179 P C 0.938 178.236 177.300 -0.003 0.000 1.163 179 P CA 0.103 63.202 63.100 -0.003 0.000 0.760 179 P CB 0.456 32.155 31.700 -0.001 0.000 0.762 180 K N 4.625 125.023 120.400 -0.003 0.000 2.207 180 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 180 K C 0.832 177.432 176.600 0.000 0.000 1.046 180 K CA 1.805 58.090 56.287 -0.003 0.000 0.929 180 K CB -0.643 31.855 32.500 -0.003 0.000 0.720 180 K HN 0.564 nan 8.250 nan 0.000 0.463 181 E N 1.231 121.433 120.200 0.004 0.000 2.485 181 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 181 E C -0.067 176.540 176.600 0.012 0.000 1.098 181 E CA -0.053 56.353 56.400 0.010 0.000 0.878 181 E CB -0.153 29.554 29.700 0.012 0.000 0.939 181 E HN 0.073 nan 8.360 nan 0.000 0.503 182 V N 1.264 121.182 119.914 0.006 0.000 2.487 182 V HA 0.525 4.645 4.120 -0.000 0.000 0.298 182 V C -0.104 175.987 176.094 -0.006 0.000 1.028 182 V CA -0.957 61.346 62.300 0.005 0.000 0.860 182 V CB 1.669 33.493 31.823 0.002 0.000 0.991 182 V HN 0.303 nan 8.190 nan 0.000 0.427 183 A N 4.847 127.662 122.820 -0.009 0.000 2.328 183 A HA 0.752 5.072 4.320 -0.000 0.000 0.284 183 A C -0.502 177.057 177.584 -0.040 0.000 1.160 183 A CA -0.294 51.726 52.037 -0.029 0.000 0.818 183 A CB 0.746 19.722 19.000 -0.039 0.000 1.087 183 A HN 0.689 nan 8.150 nan 0.000 0.504 184 V N 2.340 122.224 119.914 -0.049 0.000 2.555 184 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 184 V C -0.541 175.503 176.094 -0.084 0.000 1.038 184 V CA -0.420 61.844 62.300 -0.059 0.000 0.887 184 V CB 1.765 33.559 31.823 -0.048 0.000 0.991 184 V HN 0.971 nan 8.190 nan 0.000 0.434 185 E N 3.521 123.655 120.200 -0.111 0.000 2.409 185 E HA 0.370 4.720 4.350 -0.000 0.000 0.259 185 E C -0.670 175.819 176.600 -0.185 0.000 0.932 185 E CA -0.410 55.905 56.400 -0.143 0.000 0.809 185 E CB 0.735 30.338 29.700 -0.161 0.000 1.341 185 E HN 0.649 nan 8.360 nan 0.000 0.405 186 N N 1.481 120.079 118.700 -0.170 0.000 2.444 186 N HA 0.379 5.119 4.740 -0.000 0.000 0.255 186 N C -0.548 174.800 175.510 -0.270 0.000 1.255 186 N CA 0.075 53.004 53.050 -0.201 0.000 0.933 186 N CB 1.372 39.772 38.487 -0.145 0.000 1.143 186 N HN 0.318 nan 8.380 nan 0.000 0.453 187 V N -1.640 118.063 119.914 -0.351 0.000 2.789 187 V HA 0.574 4.694 4.120 -0.000 0.000 0.300 187 V C -1.235 174.683 176.094 -0.293 0.000 1.184 187 V CA -0.992 61.082 62.300 -0.377 0.000 0.930 187 V CB 2.088 33.566 31.823 -0.576 0.000 1.041 187 V HN 0.795 nan 8.190 nan 0.000 0.430 188 D N 4.067 124.358 120.400 -0.181 0.000 2.609 188 D HA 0.323 4.963 4.640 -0.000 0.000 0.239 188 D C 0.388 176.621 176.300 -0.113 0.000 1.229 188 D CA -0.250 53.682 54.000 -0.114 0.000 0.808 188 D CB 1.985 42.661 40.800 -0.206 0.000 1.448 188 D HN 0.620 nan 8.370 nan 0.000 0.433 189 F N 0.398 120.340 119.950 -0.014 0.000 2.259 189 F HA 0.112 4.639 4.527 0.000 0.000 0.298 189 F C 2.033 177.824 175.800 -0.015 0.000 1.088 189 F CA 0.212 58.204 58.000 -0.014 0.000 1.358 189 F CB -0.714 38.285 39.000 -0.002 0.000 1.040 189 F HN 0.257 nan 8.300 nan 0.000 0.505 190 L N 1.139 121.695 121.223 -1.111 0.000 2.123 190 L HA -0.366 3.974 4.340 -0.000 0.000 0.217 190 L C 2.959 179.696 176.870 -0.221 0.000 1.081 190 L CA 1.582 56.023 54.840 -0.665 0.000 0.772 190 L CB -1.109 40.585 42.059 -0.608 0.000 0.890 190 L HN 0.444 nan 8.230 nan 0.000 0.437 191 A N -0.180 122.535 122.820 -0.175 0.000 1.883 191 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 191 A C 2.409 179.978 177.584 -0.025 0.000 1.186 191 A CA 1.894 53.876 52.037 -0.092 0.000 0.624 191 A CB -1.378 17.569 19.000 -0.090 0.000 0.822 191 A HN 0.472 nan 8.150 nan 0.000 0.444 192 G N -0.437 108.372 108.800 0.016 0.000 2.440 192 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 192 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 192 G C 1.448 176.406 174.900 0.096 0.000 1.154 192 G CA 1.181 46.321 45.100 0.067 0.000 0.767 192 G HN 0.497 nan 8.290 nan 0.000 0.552 193 L N 0.924 122.227 121.223 0.133 0.000 2.353 193 L HA 0.064 4.404 4.340 -0.000 0.000 0.220 193 L C 2.577 179.503 176.870 0.093 0.000 1.133 193 L CA 2.006 56.933 54.840 0.144 0.000 0.798 193 L CB -0.300 41.902 42.059 0.238 0.000 0.922 193 L HN 0.156 nan 8.230 nan 0.000 0.445 194 T N -1.693 112.895 114.554 0.058 0.000 3.044 194 T HA 0.022 4.372 4.350 -0.000 0.000 0.255 194 T C 1.974 176.720 174.700 0.076 0.000 1.073 194 T CA 0.375 62.504 62.100 0.047 0.000 1.125 194 T CB 0.030 68.900 68.868 0.003 0.000 0.908 194 T HN 0.275 nan 8.240 nan 0.000 0.480 195 R N 0.517 121.064 120.500 0.077 0.000 2.090 195 R HA 0.175 4.515 4.340 -0.000 0.000 0.228 195 R C 2.301 178.720 176.300 0.199 0.000 1.110 195 R CA 0.655 56.827 56.100 0.120 0.000 0.973 195 R CB -0.354 30.008 30.300 0.103 0.000 0.869 195 R HN 0.315 nan 8.270 nan 0.000 0.440 196 L N 0.190 121.501 121.223 0.148 0.000 1.994 196 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 196 L C 2.558 179.505 176.870 0.130 0.000 1.071 196 L CA 1.501 56.424 54.840 0.139 0.000 0.745 196 L CB -0.443 41.678 42.059 0.103 0.000 0.892 196 L HN 0.236 nan 8.230 nan 0.000 0.431 197 S N -0.297 115.469 115.700 0.110 0.000 2.368 197 S HA -0.327 4.143 4.470 -0.000 0.000 0.226 197 S C 2.008 176.654 174.600 0.076 0.000 1.044 197 S CA 2.059 60.307 58.200 0.080 0.000 1.062 197 S CB -0.623 62.620 63.200 0.072 0.000 0.931 197 S HN 0.448 nan 8.310 nan 0.000 0.440 198 F N 2.262 122.194 119.950 -0.030 0.000 2.095 198 F HA -0.052 4.475 4.527 0.000 0.000 0.298 198 F C 2.381 178.153 175.800 -0.046 0.000 1.104 198 F CA 1.566 59.508 58.000 -0.097 0.000 1.232 198 F CB -0.955 37.927 39.000 -0.197 0.000 0.987 198 F HN 0.303 nan 8.300 nan 0.000 0.475 199 A N 0.721 123.654 122.820 0.188 0.000 1.902 199 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 199 A C 2.296 179.922 177.584 0.070 0.000 1.181 199 A CA 1.876 54.071 52.037 0.264 0.000 0.623 199 A CB -1.240 17.994 19.000 0.390 0.000 0.818 199 A HN 0.520 nan 8.150 nan 0.000 0.443 200 I N -0.291 120.300 120.570 0.035 0.000 2.264 200 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 200 I C 2.029 178.113 176.117 -0.055 0.000 1.111 200 I CA 1.213 62.516 61.300 0.004 0.000 1.382 200 I CB -0.330 37.675 38.000 0.009 0.000 1.060 200 I HN 0.294 nan 8.210 nan 0.000 0.418 201 L N -0.132 121.008 121.223 -0.138 0.000 2.418 201 L HA 0.019 4.359 4.340 -0.000 0.000 0.218 201 L C 0.350 177.071 176.870 -0.248 0.000 1.125 201 L CA 0.585 55.311 54.840 -0.191 0.000 0.835 201 L CB -0.317 41.602 42.059 -0.232 0.000 0.953 201 L HN 0.263 nan 8.230 nan 0.000 0.454 202 N N 0.010 118.532 118.700 -0.296 0.000 2.841 202 N HA 0.189 4.929 4.740 -0.000 0.000 0.257 202 N C -2.081 173.457 175.510 0.046 0.000 1.396 202 N CA -0.971 51.954 53.050 -0.208 0.000 0.823 202 N CB 1.505 39.679 38.487 -0.522 0.000 1.162 202 N HN -0.109 nan 8.380 nan 0.000 0.503 203 P HA -0.148 nan 4.420 nan 0.000 0.215 203 P C 1.529 178.873 177.300 0.074 0.000 1.157 203 P CA 1.265 64.396 63.100 0.052 0.000 0.868 203 P CB 0.628 32.339 31.700 0.019 0.000 0.788 204 K N -1.864 118.584 120.400 0.079 0.000 2.103 204 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 204 K C 1.999 178.675 176.600 0.125 0.000 1.052 204 K CA 0.996 57.330 56.287 0.078 0.000 0.945 204 K CB -0.557 31.984 32.500 0.069 0.000 0.722 204 K HN 0.058 nan 8.250 nan 0.000 0.443 205 W N 1.868 123.165 121.300 -0.005 0.000 2.352 205 W HA -0.191 4.469 4.660 0.000 0.000 0.322 205 W C 2.079 178.627 176.519 0.048 0.000 1.208 205 W CA 1.910 59.278 57.345 0.038 0.000 1.286 205 W CB -0.501 29.001 29.460 0.069 0.000 1.167 205 W HN -0.021 nan 8.180 nan 0.000 0.469 206 R N 0.759 121.349 120.500 0.149 0.000 2.271 206 R HA -0.334 4.006 4.340 -0.000 0.000 0.235 206 R C 0.660 176.793 176.300 -0.278 0.000 1.112 206 R CA 2.744 58.781 56.100 -0.105 0.000 0.886 206 R CB -1.160 29.195 30.300 0.091 0.000 0.934 206 R HN 0.412 nan 8.270 nan 0.000 0.420 207 E N 0.000 120.117 120.200 -0.138 0.000 2.725 207 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 207 E CA 0.000 56.323 56.400 -0.129 0.000 0.976 207 E CB 0.000 29.611 29.700 -0.149 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440