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 2prc_1_H DATA FIRST_RESID 2 DATA SEQUENCE YHGALAQHLD IAQLVWYAQW LVIWTVVLLY LRREDRREGY PLVEPLGLVK DATA SEQUENCE LAPEDGQVYE LPYPKTFVLP HGGTVTVPRR RPETRELKLA QTDGFEGAPL DATA SEQUENCE QPTGNPLVDA VGPASYAERA EVVDATVDGK AKIVPLRVAT DFSIAEGDVD DATA SEQUENCE PRGLPVVAAD GVEAGTVTDL WVDRSEHYFR YLELSVAGSA RTALIPLGFC DATA SEQUENCE DVKKDKIVVT SILSEQFANV PRLQSRDQIT LREEDKVSAY YAGGLLYATP DATA SEQUENCE ERAESLL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.810 175.900 -0.150 0.000 1.272 2 Y CA 0.000 58.012 58.100 -0.146 0.000 1.940 2 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 3 H N 1.741 120.893 119.070 0.136 0.000 3.004 3 H HA 0.337 4.893 4.556 0.000 0.000 0.316 3 H C 1.158 176.544 175.328 0.097 0.000 1.014 3 H CA 1.803 57.904 56.048 0.089 0.000 1.454 3 H CB 0.690 30.489 29.762 0.063 0.000 1.472 3 H HN 1.002 nan 8.280 nan 0.000 0.571 4 G N 2.035 110.942 108.800 0.179 0.000 2.313 4 G HA2 -0.260 3.700 3.960 0.000 0.000 0.215 4 G HA3 -0.260 3.700 3.960 0.000 0.000 0.215 4 G C 0.535 175.482 174.900 0.077 0.000 1.023 4 G CA -0.113 45.054 45.100 0.112 0.000 0.626 4 G HN 0.910 nan 8.290 nan 0.000 0.503 5 A N 0.569 123.439 122.820 0.083 0.000 2.524 5 A HA 0.680 5.001 4.320 0.000 0.000 0.250 5 A C 1.367 178.978 177.584 0.044 0.000 1.078 5 A CA 0.815 52.880 52.037 0.047 0.000 0.761 5 A CB 0.235 19.279 19.000 0.075 0.000 1.012 5 A HN 0.736 nan 8.150 nan 0.000 0.500 6 L N 1.069 122.312 121.223 0.034 0.000 2.362 6 L HA 0.400 4.740 4.340 0.000 0.000 0.204 6 L C 1.250 178.139 176.870 0.031 0.000 1.060 6 L CA 1.119 55.982 54.840 0.037 0.000 0.827 6 L CB -0.082 42.004 42.059 0.045 0.000 1.027 6 L HN 0.882 nan 8.230 nan 0.000 0.474 7 A N -1.647 121.190 122.820 0.027 0.000 3.963 7 A HA 0.175 4.495 4.320 0.000 0.000 0.283 7 A C 0.379 177.980 177.584 0.029 0.000 1.085 7 A CA -0.159 51.896 52.037 0.030 0.000 0.591 7 A CB 0.483 19.504 19.000 0.035 0.000 1.632 7 A HN 0.011 nan 8.150 nan 0.000 0.761 8 Q N -1.078 118.752 119.800 0.051 0.000 1.991 8 Q HA -0.277 4.063 4.340 0.000 0.000 0.213 8 Q C 0.709 176.778 176.000 0.115 0.000 1.022 8 Q CA 2.626 58.480 55.803 0.085 0.000 0.877 8 Q CB -0.224 28.571 28.738 0.095 0.000 0.970 8 Q HN 0.748 nan 8.270 nan 0.000 0.414 9 H N -1.567 117.512 119.070 0.015 0.000 3.230 9 H HA 0.164 4.720 4.556 0.000 0.000 0.259 9 H C -0.752 174.587 175.328 0.018 0.000 1.195 9 H CA -0.370 55.683 56.048 0.009 0.000 1.112 9 H CB 0.759 30.523 29.762 0.004 0.000 1.638 9 H HN 0.178 nan 8.280 nan 0.000 0.624 10 L N 2.993 124.263 121.223 0.080 0.000 2.331 10 L HA 0.268 4.608 4.340 0.000 0.000 0.278 10 L C -0.224 176.672 176.870 0.042 0.000 1.106 10 L CA -0.026 54.859 54.840 0.075 0.000 0.824 10 L CB 0.746 42.848 42.059 0.072 0.000 1.142 10 L HN 0.229 nan 8.230 nan 0.000 0.443 11 D N 3.088 123.520 120.400 0.053 0.000 2.533 11 D HA 0.370 5.010 4.640 0.000 0.000 0.247 11 D C 0.966 177.311 176.300 0.074 0.000 1.056 11 D CA -0.762 53.264 54.000 0.043 0.000 1.054 11 D CB 0.692 41.496 40.800 0.006 0.000 1.400 11 D HN 0.259 nan 8.370 nan 0.000 0.533 12 I N 0.398 121.009 120.570 0.068 0.000 2.076 12 I HA -0.257 3.913 4.170 0.000 0.000 0.237 12 I C 2.497 178.671 176.117 0.096 0.000 1.059 12 I CA 1.986 63.334 61.300 0.080 0.000 1.317 12 I CB -1.762 36.278 38.000 0.066 0.000 1.037 12 I HN 0.718 nan 8.210 nan 0.000 0.398 13 A N 0.141 123.006 122.820 0.074 0.000 2.024 13 A HA -0.269 4.051 4.320 0.000 0.000 0.220 13 A C 2.350 180.004 177.584 0.117 0.000 1.164 13 A CA 1.925 54.008 52.037 0.077 0.000 0.643 13 A CB -0.812 18.211 19.000 0.038 0.000 0.806 13 A HN 0.660 nan 8.150 nan 0.000 0.451 14 Q N -0.348 119.524 119.800 0.121 0.000 2.123 14 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 14 Q C 1.879 178.099 176.000 0.368 0.000 0.966 14 Q CA 1.226 57.137 55.803 0.179 0.000 0.845 14 Q CB -0.201 28.636 28.738 0.164 0.000 0.907 14 Q HN 0.679 nan 8.270 nan 0.000 0.439 15 L N 0.093 121.509 121.223 0.322 0.000 2.072 15 L HA -0.122 4.218 4.340 0.000 0.000 0.205 15 L C 2.405 179.480 176.870 0.343 0.000 1.079 15 L CA 0.600 55.672 54.840 0.387 0.000 0.752 15 L CB -0.297 41.894 42.059 0.220 0.000 0.906 15 L HN 0.115 nan 8.230 nan 0.000 0.436 16 V N -1.243 118.807 119.914 0.227 0.000 2.490 16 V HA -0.282 3.839 4.120 0.000 0.000 0.250 16 V C 2.049 178.242 176.094 0.165 0.000 1.061 16 V CA 1.640 64.035 62.300 0.158 0.000 1.064 16 V CB -0.669 31.216 31.823 0.105 0.000 0.670 16 V HN 0.604 nan 8.190 nan 0.000 0.461 17 W N 0.172 121.459 121.300 -0.022 0.000 2.363 17 W HA -0.195 4.465 4.660 0.000 0.000 0.296 17 W C 2.304 178.781 176.519 -0.070 0.000 1.212 17 W CA 1.500 58.777 57.345 -0.113 0.000 1.260 17 W CB -0.348 29.006 29.460 -0.177 0.000 1.131 17 W HN 0.319 nan 8.180 nan 0.000 0.530 18 Y N -0.001 120.471 120.300 0.286 0.000 2.220 18 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 18 Y C 2.596 178.550 175.900 0.089 0.000 1.129 18 Y CA 1.938 60.137 58.100 0.165 0.000 1.161 18 Y CB -1.439 37.144 38.460 0.205 0.000 0.997 18 Y HN -0.003 nan 8.280 nan 0.000 0.522 19 A N -0.184 122.760 122.820 0.208 0.000 1.902 19 A HA -0.290 4.030 4.320 0.000 0.000 0.217 19 A C 2.146 179.739 177.584 0.015 0.000 1.181 19 A CA 1.923 54.027 52.037 0.112 0.000 0.623 19 A CB -0.802 18.252 19.000 0.090 0.000 0.818 19 A HN 0.467 nan 8.150 nan 0.000 0.443 20 Q N -1.022 118.722 119.800 -0.093 0.000 2.030 20 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 20 Q C 1.815 177.626 176.000 -0.315 0.000 0.986 20 Q CA 2.237 57.886 55.803 -0.256 0.000 0.843 20 Q CB -0.499 27.994 28.738 -0.407 0.000 0.904 20 Q HN 0.748 nan 8.270 nan 0.000 0.420 21 W N -0.351 120.796 121.300 -0.255 0.000 2.318 21 W HA -0.222 4.438 4.660 0.000 0.000 0.313 21 W C 1.911 178.441 176.519 0.018 0.000 1.221 21 W CA 0.506 57.743 57.345 -0.179 0.000 1.266 21 W CB -0.339 28.954 29.460 -0.279 0.000 1.150 21 W HN 0.256 nan 8.180 nan 0.000 0.496 22 L N -0.421 120.979 121.223 0.295 0.000 2.012 22 L HA -0.234 4.106 4.340 0.000 0.000 0.210 22 L C 2.258 179.220 176.870 0.153 0.000 1.073 22 L CA 1.531 56.514 54.840 0.238 0.000 0.748 22 L CB -1.398 40.759 42.059 0.164 0.000 0.891 22 L HN -0.160 nan 8.230 nan 0.000 0.431 23 V N -0.583 119.363 119.914 0.054 0.000 2.343 23 V HA -0.309 3.812 4.120 0.000 0.000 0.247 23 V C 2.352 178.422 176.094 -0.040 0.000 1.051 23 V CA 1.895 64.192 62.300 -0.004 0.000 1.036 23 V CB -0.374 31.417 31.823 -0.053 0.000 0.654 23 V HN 0.353 nan 8.190 nan 0.000 0.451 24 I N -1.639 118.863 120.570 -0.114 0.000 2.226 24 I HA -0.257 3.913 4.170 0.000 0.000 0.245 24 I C 2.300 178.254 176.117 -0.270 0.000 1.100 24 I CA 1.984 63.128 61.300 -0.260 0.000 1.374 24 I CB -0.267 37.462 38.000 -0.451 0.000 1.057 24 I HN 0.362 nan 8.210 nan 0.000 0.413 25 W N 0.573 121.940 121.300 0.110 0.000 2.436 25 W HA -0.117 4.543 4.660 0.000 0.000 0.284 25 W C 2.718 179.273 176.519 0.060 0.000 1.225 25 W CA 0.938 58.337 57.345 0.091 0.000 1.271 25 W CB -0.710 28.802 29.460 0.087 0.000 1.114 25 W HN -0.038 nan 8.180 nan 0.000 0.559 26 T N 0.610 115.304 114.554 0.233 0.000 2.635 26 T HA -0.239 4.111 4.350 0.000 0.000 0.267 26 T C 1.807 176.581 174.700 0.125 0.000 1.040 26 T CA 2.045 64.235 62.100 0.149 0.000 1.156 26 T CB -0.868 68.057 68.868 0.095 0.000 0.863 26 T HN -0.109 nan 8.240 nan 0.000 0.430 27 V N 0.961 120.920 119.914 0.076 0.000 2.295 27 V HA -0.135 3.985 4.120 0.000 0.000 0.246 27 V C 2.654 178.831 176.094 0.139 0.000 1.049 27 V CA 1.248 63.603 62.300 0.093 0.000 1.024 27 V CB -0.768 31.063 31.823 0.012 0.000 0.648 27 V HN 0.292 nan 8.190 nan 0.000 0.447 28 V N -0.304 119.648 119.914 0.062 0.000 2.237 28 V HA -0.254 3.866 4.120 0.000 0.000 0.245 28 V C 2.257 178.426 176.094 0.125 0.000 1.046 28 V CA 2.268 64.604 62.300 0.060 0.000 1.007 28 V CB -0.425 31.368 31.823 -0.050 0.000 0.638 28 V HN 0.411 nan 8.190 nan 0.000 0.445 29 L N -1.359 119.980 121.223 0.194 0.000 2.068 29 L HA -0.079 4.261 4.340 0.000 0.000 0.204 29 L C 2.220 179.146 176.870 0.093 0.000 1.076 29 L CA 0.951 55.885 54.840 0.158 0.000 0.753 29 L CB -0.380 41.793 42.059 0.189 0.000 0.910 29 L HN 0.269 nan 8.230 nan 0.000 0.439 30 L N -2.006 119.284 121.223 0.112 0.000 2.341 30 L HA -0.114 4.226 4.340 0.000 0.000 0.214 30 L C 1.816 178.754 176.870 0.114 0.000 1.115 30 L CA 1.526 56.418 54.840 0.087 0.000 0.820 30 L CB -0.539 41.573 42.059 0.089 0.000 0.944 30 L HN 0.216 nan 8.230 nan 0.000 0.452 31 Y N -1.579 118.726 120.300 0.008 0.000 2.624 31 Y HA 0.141 4.691 4.550 0.000 0.000 0.260 31 Y C 2.109 178.005 175.900 -0.007 0.000 1.090 31 Y CA 0.589 58.688 58.100 -0.001 0.000 1.347 31 Y CB -0.179 38.281 38.460 0.000 0.000 1.349 31 Y HN -0.112 nan 8.280 nan 0.000 0.502 32 L N 0.379 121.527 121.223 -0.125 0.000 2.017 32 L HA -0.206 4.134 4.340 0.000 0.000 0.208 32 L C 2.415 179.183 176.870 -0.170 0.000 1.073 32 L CA 1.282 56.001 54.840 -0.202 0.000 0.745 32 L CB -0.455 41.597 42.059 -0.012 0.000 0.894 32 L HN 0.149 nan 8.230 nan 0.000 0.432 33 R N 0.082 120.532 120.500 -0.083 0.000 2.193 33 R HA -0.096 4.244 4.340 0.000 0.000 0.229 33 R C 2.236 178.450 176.300 -0.144 0.000 1.110 33 R CA 1.056 57.109 56.100 -0.077 0.000 0.988 33 R CB -0.474 29.817 30.300 -0.015 0.000 0.871 33 R HN 0.422 nan 8.270 nan 0.000 0.458 34 R N 0.059 120.453 120.500 -0.176 0.000 2.140 34 R HA 0.022 4.362 4.340 0.000 0.000 0.213 34 R C 1.750 177.909 176.300 -0.235 0.000 1.059 34 R CA 0.345 56.322 56.100 -0.204 0.000 1.000 34 R CB 0.115 30.317 30.300 -0.163 0.000 0.910 34 R HN 0.069 nan 8.270 nan 0.000 0.455 35 E N 0.955 120.977 120.200 -0.297 0.000 2.204 35 E HA -0.168 4.182 4.350 0.000 0.000 0.195 35 E C 0.895 177.397 176.600 -0.164 0.000 0.990 35 E CA 1.004 57.247 56.400 -0.261 0.000 0.821 35 E CB -0.065 29.403 29.700 -0.387 0.000 0.750 35 E HN 0.299 nan 8.360 nan 0.000 0.477 36 D N 0.189 120.492 120.400 -0.162 0.000 2.371 36 D HA -0.061 4.579 4.640 0.000 0.000 0.221 36 D C 0.960 177.185 176.300 -0.124 0.000 0.986 36 D CA 0.464 54.402 54.000 -0.104 0.000 0.899 36 D CB -0.003 40.749 40.800 -0.080 0.000 0.902 36 D HN 0.110 nan 8.370 nan 0.000 0.530 37 R N 0.016 120.371 120.500 -0.241 0.000 2.552 37 R HA 0.270 4.610 4.340 0.000 0.000 0.314 37 R C 1.353 177.573 176.300 -0.133 0.000 1.041 37 R CA -0.171 55.670 56.100 -0.433 0.000 1.076 37 R CB 0.601 30.365 30.300 -0.893 0.000 1.290 37 R HN -0.042 nan 8.270 nan 0.000 0.563 38 R N 0.419 120.903 120.500 -0.027 0.000 2.299 38 R HA 0.061 4.401 4.340 0.000 0.000 0.197 38 R C -0.120 176.241 176.300 0.102 0.000 0.971 38 R CA 0.674 56.794 56.100 0.035 0.000 1.030 38 R CB 0.377 30.696 30.300 0.032 0.000 0.932 38 R HN 0.067 nan 8.270 nan 0.000 0.477 39 E N -0.350 119.935 120.200 0.143 0.000 2.234 39 E HA 0.287 4.637 4.350 0.000 0.000 0.266 39 E C 0.263 176.987 176.600 0.206 0.000 0.877 39 E CA -0.345 56.141 56.400 0.143 0.000 0.758 39 E CB 1.927 31.691 29.700 0.106 0.000 1.170 39 E HN 0.216 nan 8.360 nan 0.000 0.415 40 G N 2.101 110.973 108.800 0.120 0.000 2.175 40 G HA2 -0.266 3.695 3.960 0.000 0.000 0.244 40 G HA3 -0.266 3.695 3.960 0.000 0.000 0.244 40 G C -0.404 174.392 174.900 -0.173 0.000 0.982 40 G CA -0.027 45.070 45.100 -0.005 0.000 0.641 40 G HN 0.365 nan 8.290 nan 0.000 0.527 41 Y N 1.141 121.440 120.300 -0.001 0.000 2.487 41 Y HA 0.623 5.173 4.550 0.000 0.000 0.337 41 Y C -1.698 174.198 175.900 -0.007 0.000 1.076 41 Y CA -2.338 55.758 58.100 -0.006 0.000 1.115 41 Y CB 1.368 39.822 38.460 -0.009 0.000 1.235 41 Y HN -0.032 nan 8.280 nan 0.000 0.468 42 P HA 0.176 nan 4.420 nan 0.000 0.274 42 P C -0.561 176.654 177.300 -0.142 0.000 1.231 42 P CA -0.381 62.749 63.100 0.050 0.000 0.790 42 P CB 0.744 32.472 31.700 0.047 0.000 0.951 43 L N 1.111 122.189 121.223 -0.241 0.000 2.543 43 L HA 0.032 4.372 4.340 0.000 0.000 0.285 43 L C 1.032 177.822 176.870 -0.132 0.000 1.236 43 L CA 0.160 54.846 54.840 -0.255 0.000 0.871 43 L CB -0.122 41.824 42.059 -0.188 0.000 1.121 43 L HN 0.240 nan 8.230 nan 0.000 0.501 44 V N 0.351 120.191 119.914 -0.124 0.000 2.966 44 V HA 0.709 4.829 4.120 0.000 0.000 0.317 44 V C -0.214 175.839 176.094 -0.069 0.000 1.070 44 V CA -0.577 61.674 62.300 -0.081 0.000 1.008 44 V CB 2.060 33.838 31.823 -0.074 0.000 1.070 44 V HN 0.921 nan 8.190 nan 0.000 0.457 45 E N 0.758 120.927 120.200 -0.053 0.000 2.415 45 E HA 0.445 4.795 4.350 0.000 0.000 0.271 45 E C -2.436 174.142 176.600 -0.037 0.000 1.094 45 E CA -1.143 55.231 56.400 -0.045 0.000 0.881 45 E CB 1.015 30.695 29.700 -0.035 0.000 1.581 45 E HN 0.741 nan 8.360 nan 0.000 0.460 46 P HA 0.286 nan 4.420 nan 0.000 0.323 46 P C -0.534 176.753 177.300 -0.022 0.000 1.435 46 P CA -0.120 62.964 63.100 -0.026 0.000 0.853 46 P CB 0.380 32.067 31.700 -0.021 0.000 2.066 47 L N -4.420 116.793 121.223 -0.017 0.000 3.119 47 L HA 0.562 4.902 4.340 0.000 0.000 0.283 47 L C -0.624 176.240 176.870 -0.011 0.000 1.028 47 L CA -0.859 53.972 54.840 -0.014 0.000 0.975 47 L CB 1.402 43.453 42.059 -0.015 0.000 1.543 47 L HN 0.473 nan 8.230 nan 0.000 0.390 48 G N -0.375 108.419 108.800 -0.009 0.000 2.511 48 G HA2 0.548 4.508 3.960 0.000 0.000 0.318 48 G HA3 0.548 4.508 3.960 0.000 0.000 0.318 48 G C 0.435 175.331 174.900 -0.007 0.000 1.210 48 G CA -0.597 44.499 45.100 -0.007 0.000 0.969 48 G HN 0.548 nan 8.290 nan 0.000 0.484 49 L N -0.379 120.841 121.223 -0.005 0.000 2.046 49 L HA 0.004 4.344 4.340 0.000 0.000 0.208 49 L C 0.450 177.317 176.870 -0.005 0.000 1.077 49 L CA 0.936 55.773 54.840 -0.005 0.000 0.747 49 L CB -0.474 41.583 42.059 -0.004 0.000 0.896 49 L HN 0.119 nan 8.230 nan 0.000 0.432 50 V N 0.106 120.018 119.914 -0.005 0.000 2.443 50 V HA 0.443 4.563 4.120 0.000 0.000 0.293 50 V C -0.700 175.391 176.094 -0.006 0.000 1.021 50 V CA -0.633 61.663 62.300 -0.005 0.000 0.848 50 V CB 1.651 33.471 31.823 -0.004 0.000 0.998 50 V HN 0.088 nan 8.190 nan 0.000 0.424 51 K N 4.677 125.072 120.400 -0.007 0.000 2.651 51 K HA 0.600 4.920 4.320 0.000 0.000 0.259 51 K C -1.155 175.439 176.600 -0.010 0.000 1.017 51 K CA -0.194 56.087 56.287 -0.009 0.000 0.897 51 K CB 1.253 33.746 32.500 -0.011 0.000 1.262 51 K HN 0.590 nan 8.250 nan 0.000 0.460 52 L N 2.717 123.934 121.223 -0.010 0.000 3.059 52 L HA 0.637 4.977 4.340 0.000 0.000 0.298 52 L C -0.454 176.409 176.870 -0.012 0.000 1.304 52 L CA -0.622 54.212 54.840 -0.010 0.000 0.855 52 L CB 1.280 43.335 42.059 -0.007 0.000 1.266 52 L HN 0.575 nan 8.230 nan 0.000 0.572 53 A N -0.483 122.327 122.820 -0.017 0.000 2.435 53 A HA 0.819 5.139 4.320 0.000 0.000 0.304 53 A C -1.984 175.581 177.584 -0.032 0.000 1.064 53 A CA -0.950 51.073 52.037 -0.023 0.000 0.727 53 A CB 1.168 20.153 19.000 -0.025 0.000 1.284 53 A HN 0.156 nan 8.150 nan 0.000 0.415 54 P HA 0.018 nan 4.420 nan 0.000 0.226 54 P C -0.333 176.922 177.300 -0.075 0.000 1.153 54 P CA 0.552 63.621 63.100 -0.052 0.000 0.777 54 P CB 0.247 31.912 31.700 -0.059 0.000 0.794 55 E N 0.347 120.499 120.200 -0.080 0.000 5.041 55 E HA -0.170 4.180 4.350 0.000 0.000 0.185 55 E C 0.015 176.508 176.600 -0.178 0.000 1.775 55 E CA 0.331 56.673 56.400 -0.096 0.000 1.128 55 E CB -0.981 28.681 29.700 -0.064 0.000 1.025 55 E HN 0.171 nan 8.360 nan 0.000 0.332 56 D N 2.169 122.420 120.400 -0.249 0.000 2.116 56 D HA -0.148 4.492 4.640 0.000 0.000 0.193 56 D C 1.768 177.610 176.300 -0.763 0.000 0.998 56 D CA 1.944 55.609 54.000 -0.559 0.000 0.836 56 D CB -0.426 40.069 40.800 -0.509 0.000 0.951 56 D HN 0.618 nan 8.370 nan 0.000 0.449 57 G N 0.285 108.865 108.800 -0.366 0.000 2.462 57 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 57 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 57 G C 1.426 176.265 174.900 -0.102 0.000 1.121 57 G CA 0.580 45.591 45.100 -0.150 0.000 0.758 57 G HN 0.333 nan 8.290 nan 0.000 0.559 58 Q N -0.361 119.365 119.800 -0.124 0.000 2.245 58 Q HA 0.063 4.403 4.340 0.000 0.000 0.201 58 Q C 2.682 178.640 176.000 -0.070 0.000 0.955 58 Q CA 0.602 56.376 55.803 -0.049 0.000 0.870 58 Q CB 0.080 28.801 28.738 -0.030 0.000 0.945 58 Q HN 0.430 nan 8.270 nan 0.000 0.461 59 V N -0.034 119.780 119.914 -0.167 0.000 2.379 59 V HA -0.221 3.899 4.120 0.000 0.000 0.245 59 V C 1.714 177.800 176.094 -0.012 0.000 1.044 59 V CA 1.486 63.712 62.300 -0.123 0.000 1.036 59 V CB -0.565 31.146 31.823 -0.187 0.000 0.664 59 V HN 0.299 nan 8.190 nan 0.000 0.453 60 Y N 1.490 121.758 120.300 -0.052 0.000 2.242 60 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 60 Y C 2.630 178.478 175.900 -0.087 0.000 1.137 60 Y CA 1.102 59.162 58.100 -0.067 0.000 1.181 60 Y CB -0.769 37.666 38.460 -0.041 0.000 0.989 60 Y HN 0.535 nan 8.280 nan 0.000 0.527 61 E N -0.030 120.220 120.200 0.084 0.000 2.435 61 E HA -0.011 4.339 4.350 0.000 0.000 0.195 61 E C 0.232 176.770 176.600 -0.104 0.000 1.029 61 E CA 0.168 56.559 56.400 -0.014 0.000 0.865 61 E CB -0.163 29.523 29.700 -0.023 0.000 0.833 61 E HN 0.297 nan 8.360 nan 0.000 0.510 62 L N 2.494 123.663 121.223 -0.091 0.000 2.399 62 L HA 0.381 4.721 4.340 0.000 0.000 0.266 62 L C -1.950 174.826 176.870 -0.158 0.000 1.114 62 L CA -2.256 52.507 54.840 -0.128 0.000 0.804 62 L CB 0.889 42.903 42.059 -0.076 0.000 1.146 62 L HN 0.046 nan 8.230 nan 0.000 0.451 63 P HA 0.169 nan 4.420 nan 0.000 0.281 63 P C -1.221 176.010 177.300 -0.114 0.000 1.281 63 P CA -0.546 62.463 63.100 -0.151 0.000 0.811 63 P CB 0.546 32.189 31.700 -0.095 0.000 1.154 64 Y N -0.201 120.093 120.300 -0.010 0.000 2.497 64 Y HA 0.174 4.724 4.550 0.000 0.000 0.334 64 Y C -1.436 174.446 175.900 -0.030 0.000 1.199 64 Y CA -1.245 56.849 58.100 -0.010 0.000 1.425 64 Y CB -1.288 37.169 38.460 -0.004 0.000 1.291 64 Y HN 0.261 nan 8.280 nan 0.000 0.562 65 P HA 0.102 nan 4.420 nan 0.000 0.271 65 P C -1.064 176.231 177.300 -0.009 0.000 1.216 65 P CA -0.401 62.726 63.100 0.045 0.000 0.776 65 P CB 0.433 32.156 31.700 0.039 0.000 0.881 66 K N 0.253 120.595 120.400 -0.097 0.000 2.259 66 K HA 0.701 5.021 4.320 0.000 0.000 0.249 66 K C -1.112 175.298 176.600 -0.316 0.000 0.942 66 K CA -0.678 55.485 56.287 -0.206 0.000 0.816 66 K CB 1.182 33.514 32.500 -0.280 0.000 1.155 66 K HN 0.162 nan 8.250 nan 0.000 0.428 67 T N 2.704 117.078 114.554 -0.301 0.000 2.786 67 T HA 0.385 4.735 4.350 0.000 0.000 0.283 67 T C -0.982 173.578 174.700 -0.234 0.000 0.992 67 T CA -0.552 61.415 62.100 -0.221 0.000 0.954 67 T CB 0.051 68.872 68.868 -0.079 0.000 0.934 67 T HN 0.332 nan 8.240 nan 0.000 0.440 68 F N 2.675 122.639 119.950 0.022 0.000 2.410 68 F HA 0.430 4.957 4.527 0.000 0.000 0.348 68 F C 0.712 176.522 175.800 0.015 0.000 1.106 68 F CA -1.113 56.898 58.000 0.018 0.000 1.163 68 F CB 0.832 39.844 39.000 0.021 0.000 1.129 68 F HN 0.295 nan 8.300 nan 0.000 0.516 69 V N 5.522 125.548 119.914 0.185 0.000 2.370 69 V HA 0.558 4.678 4.120 0.000 0.000 0.279 69 V C -0.524 175.625 176.094 0.092 0.000 1.029 69 V CA -0.709 61.656 62.300 0.109 0.000 0.870 69 V CB 0.637 32.498 31.823 0.063 0.000 0.984 69 V HN 0.644 nan 8.190 nan 0.000 0.451 70 L N 7.605 128.873 121.223 0.075 0.000 2.399 70 L HA 0.490 4.830 4.340 0.000 0.000 0.266 70 L C -0.856 176.011 176.870 -0.004 0.000 1.114 70 L CA -1.685 53.182 54.840 0.046 0.000 0.804 70 L CB 1.260 43.356 42.059 0.062 0.000 1.146 70 L HN 0.444 nan 8.230 nan 0.000 0.451 71 P HA -0.169 nan 4.420 nan 0.000 0.217 71 P C 0.826 177.935 177.300 -0.318 0.000 1.150 71 P CA 1.529 64.498 63.100 -0.219 0.000 0.832 71 P CB 0.154 31.666 31.700 -0.314 0.000 0.787 72 H N -1.019 118.067 119.070 0.026 0.000 2.542 72 H HA 0.462 5.018 4.556 0.000 0.000 0.283 72 H C 0.785 176.129 175.328 0.027 0.000 1.059 72 H CA 0.659 56.723 56.048 0.026 0.000 1.162 72 H CB 0.475 30.252 29.762 0.025 0.000 1.539 72 H HN 0.189 nan 8.280 nan 0.000 0.543 73 G N -0.404 108.451 108.800 0.092 0.000 2.931 73 G HA2 0.337 4.297 3.960 0.000 0.000 0.675 73 G HA3 0.337 4.297 3.960 0.000 0.000 0.675 73 G C -0.117 174.824 174.900 0.068 0.000 1.339 73 G CA -0.299 44.844 45.100 0.072 0.000 0.866 73 G HN 0.660 nan 8.290 nan 0.000 0.616 74 G N -0.484 108.350 108.800 0.057 0.000 2.434 74 G HA2 0.590 4.550 3.960 0.000 0.000 0.671 74 G HA3 0.590 4.550 3.960 0.000 0.000 0.671 74 G C -0.050 174.891 174.900 0.067 0.000 1.280 74 G CA 0.582 45.718 45.100 0.059 0.000 0.975 74 G HN 2.907 nan 8.290 nan 0.000 0.510 75 T N -3.457 111.141 114.554 0.074 0.000 2.883 75 T HA 0.803 5.153 4.350 0.000 0.000 0.301 75 T C -0.980 173.787 174.700 0.112 0.000 1.158 75 T CA -0.270 61.886 62.100 0.093 0.000 1.007 75 T CB 2.179 71.086 68.868 0.065 0.000 1.186 75 T HN 1.738 nan 8.240 nan 0.000 0.499 76 V N 1.213 121.225 119.914 0.165 0.000 2.638 76 V HA 0.680 4.800 4.120 0.000 0.000 0.306 76 V C -0.339 175.841 176.094 0.143 0.000 1.052 76 V CA -0.688 61.722 62.300 0.183 0.000 0.885 76 V CB 2.241 34.231 31.823 0.278 0.000 0.999 76 V HN 1.171 nan 8.190 nan 0.000 0.424 77 T N 4.137 118.741 114.554 0.083 0.000 2.792 77 T HA 0.690 5.040 4.350 0.000 0.000 0.280 77 T C -0.544 174.177 174.700 0.035 0.000 0.990 77 T CA -0.469 61.639 62.100 0.014 0.000 0.960 77 T CB 1.491 70.362 68.868 0.006 0.000 0.939 77 T HN 0.732 nan 8.240 nan 0.000 0.439 78 V N 2.049 121.959 119.914 -0.007 0.000 2.709 78 V HA 0.788 4.908 4.120 0.000 0.000 0.308 78 V C -2.872 173.223 176.094 0.002 0.000 1.062 78 V CA -3.053 59.268 62.300 0.036 0.000 0.901 78 V CB 1.852 33.741 31.823 0.110 0.000 1.003 78 V HN 0.546 nan 8.190 nan 0.000 0.425 79 P HA 0.558 nan 4.420 nan 0.000 0.277 79 P C -0.972 176.359 177.300 0.051 0.000 1.240 79 P CA -0.327 62.804 63.100 0.051 0.000 0.798 79 P CB 1.118 32.849 31.700 0.051 0.000 0.979 80 R N 0.140 120.676 120.500 0.059 0.000 2.781 80 R HA 0.534 4.874 4.340 0.000 0.000 0.269 80 R C -0.583 175.746 176.300 0.047 0.000 1.025 80 R CA -1.127 55.003 56.100 0.049 0.000 0.914 80 R CB 1.127 31.456 30.300 0.048 0.000 1.236 80 R HN 0.109 nan 8.270 nan 0.000 0.465 81 R N 1.838 122.359 120.500 0.036 0.000 2.429 81 R HA 0.155 4.496 4.340 0.000 0.000 0.302 81 R C -0.546 175.768 176.300 0.024 0.000 1.268 81 R CA -0.109 56.007 56.100 0.027 0.000 1.090 81 R CB 0.301 30.612 30.300 0.019 0.000 1.102 81 R HN 0.411 nan 8.270 nan 0.000 0.522 82 R N 3.812 124.327 120.500 0.025 0.000 2.287 82 R HA 0.230 4.570 4.340 0.000 0.000 0.327 82 R C -1.859 174.444 176.300 0.005 0.000 1.109 82 R CA -1.427 54.685 56.100 0.020 0.000 1.013 82 R CB 0.811 31.128 30.300 0.028 0.000 1.126 82 R HN 0.354 nan 8.270 nan 0.000 0.503 83 P HA 0.203 nan 4.420 nan 0.000 0.286 83 P C -0.972 176.318 177.300 -0.016 0.000 1.261 83 P CA -0.667 62.426 63.100 -0.011 0.000 0.821 83 P CB 1.208 32.903 31.700 -0.008 0.000 1.013 84 E N 0.364 120.548 120.200 -0.028 0.000 1.963 84 E HA 0.167 4.517 4.350 0.000 0.000 0.274 84 E C 0.759 177.340 176.600 -0.033 0.000 1.061 84 E CA -0.066 56.312 56.400 -0.037 0.000 0.847 84 E CB 0.221 29.889 29.700 -0.052 0.000 1.083 84 E HN 0.427 nan 8.360 nan 0.000 0.402 85 T N 1.243 115.783 114.554 -0.024 0.000 2.983 85 T HA 0.002 4.352 4.350 0.000 0.000 0.250 85 T C 1.196 175.884 174.700 -0.020 0.000 1.037 85 T CA -0.216 61.874 62.100 -0.017 0.000 1.142 85 T CB -0.034 68.830 68.868 -0.007 0.000 0.876 85 T HN 0.267 nan 8.240 nan 0.000 0.455 86 R N 2.602 123.089 120.500 -0.022 0.000 2.640 86 R HA 0.030 4.370 4.340 0.000 0.000 0.270 86 R C -0.732 175.549 176.300 -0.032 0.000 1.024 86 R CA 0.368 56.456 56.100 -0.021 0.000 1.085 86 R CB 0.212 30.499 30.300 -0.021 0.000 0.963 86 R HN 0.451 nan 8.270 nan 0.000 0.426 87 E N 3.202 123.389 120.200 -0.022 0.000 2.343 87 E HA 0.243 4.593 4.350 0.000 0.000 0.269 87 E C -0.672 175.909 176.600 -0.032 0.000 1.047 87 E CA -0.401 55.984 56.400 -0.025 0.000 0.874 87 E CB 1.064 30.754 29.700 -0.017 0.000 1.033 87 E HN 0.435 nan 8.360 nan 0.000 0.409 88 L N 2.416 123.618 121.223 -0.035 0.000 2.362 88 L HA 0.368 4.708 4.340 0.000 0.000 0.275 88 L C -0.343 176.506 176.870 -0.034 0.000 0.998 88 L CA -0.884 53.932 54.840 -0.040 0.000 0.820 88 L CB 1.442 43.472 42.059 -0.047 0.000 1.270 88 L HN 0.257 nan 8.230 nan 0.000 0.415 89 K N 4.323 124.702 120.400 -0.036 0.000 2.307 89 K HA 0.526 4.846 4.320 0.000 0.000 0.240 89 K C -1.134 175.439 176.600 -0.045 0.000 1.214 89 K CA 0.318 56.582 56.287 -0.039 0.000 1.149 89 K CB -0.163 32.312 32.500 -0.042 0.000 1.668 89 K HN 0.368 nan 8.250 nan 0.000 0.314 90 L N 0.343 121.544 121.223 -0.037 0.000 2.393 90 L HA 0.765 5.105 4.340 0.000 0.000 0.260 90 L C -0.733 176.120 176.870 -0.029 0.000 1.002 90 L CA -1.271 53.549 54.840 -0.033 0.000 0.818 90 L CB 2.245 44.287 42.059 -0.028 0.000 1.369 90 L HN 0.226 nan 8.230 nan 0.000 0.412 91 A N 1.703 124.508 122.820 -0.025 0.000 2.356 91 A HA 0.620 4.940 4.320 0.000 0.000 0.310 91 A C -0.856 176.716 177.584 -0.020 0.000 1.075 91 A CA -0.652 51.372 52.037 -0.022 0.000 0.746 91 A CB 1.525 20.514 19.000 -0.019 0.000 1.221 91 A HN 0.610 nan 8.150 nan 0.000 0.443 92 Q N 2.041 121.828 119.800 -0.022 0.000 2.300 92 Q HA 0.085 4.425 4.340 0.000 0.000 0.280 92 Q C 0.518 176.512 176.000 -0.010 0.000 1.033 92 Q CA 0.826 56.614 55.803 -0.025 0.000 0.903 92 Q CB 0.207 28.926 28.738 -0.032 0.000 1.195 92 Q HN 0.838 nan 8.270 nan 0.000 0.386 93 T N -0.898 113.653 114.554 -0.006 0.000 3.054 93 T HA 0.090 4.440 4.350 0.000 0.000 0.259 93 T C -0.015 174.702 174.700 0.029 0.000 1.092 93 T CA 0.804 62.911 62.100 0.011 0.000 1.121 93 T CB 0.297 69.174 68.868 0.016 0.000 0.912 93 T HN 0.605 nan 8.240 nan 0.000 0.489 94 D N -1.014 119.407 120.400 0.036 0.000 2.592 94 D HA 0.607 5.247 4.640 0.000 0.000 0.263 94 D C 1.181 177.521 176.300 0.066 0.000 1.132 94 D CA -0.226 53.820 54.000 0.076 0.000 0.996 94 D CB 1.218 42.112 40.800 0.158 0.000 1.442 94 D HN -0.048 nan 8.370 nan 0.000 0.486 95 G N -0.274 108.585 108.800 0.099 0.000 2.539 95 G HA2 0.042 4.002 3.960 0.000 0.000 0.215 95 G HA3 0.042 4.002 3.960 0.000 0.000 0.215 95 G C 0.587 175.560 174.900 0.122 0.000 1.141 95 G CA 0.029 45.178 45.100 0.083 0.000 0.806 95 G HN 0.400 nan 8.290 nan 0.000 0.533 96 F N 1.310 121.258 119.950 -0.004 0.000 2.484 96 F HA 0.336 4.863 4.527 0.000 0.000 0.360 96 F C 1.338 177.135 175.800 -0.006 0.000 1.101 96 F CA -0.624 57.373 58.000 -0.005 0.000 1.251 96 F CB 0.841 39.839 39.000 -0.004 0.000 1.132 96 F HN 0.199 nan 8.300 nan 0.000 0.570 97 E N 3.277 123.367 120.200 -0.185 0.000 2.147 97 E HA -0.202 4.148 4.350 0.000 0.000 0.199 97 E C 1.943 178.143 176.600 -0.665 0.000 1.005 97 E CA 1.510 57.715 56.400 -0.325 0.000 0.810 97 E CB -0.436 29.196 29.700 -0.112 0.000 0.736 97 E HN 1.041 nan 8.360 nan 0.000 0.460 98 G N 0.010 107.907 108.800 -1.505 0.000 2.848 98 G HA2 0.151 4.111 3.960 0.000 0.000 0.208 98 G HA3 0.151 4.111 3.960 0.000 0.000 0.208 98 G C 0.315 174.724 174.900 -0.818 0.000 1.152 98 G CA 0.325 44.772 45.100 -1.088 0.000 0.789 98 G HN 0.348 nan 8.290 nan 0.000 0.531 99 A N 1.206 123.520 122.820 -0.843 0.000 2.371 99 A HA 0.613 4.933 4.320 0.000 0.000 0.257 99 A C -1.600 175.879 177.584 -0.174 0.000 1.089 99 A CA -1.072 50.770 52.037 -0.324 0.000 0.794 99 A CB 0.510 19.412 19.000 -0.163 0.000 1.029 99 A HN 0.206 nan 8.150 nan 0.000 0.488 100 P HA 0.337 nan 4.420 nan 0.000 0.274 100 P C -0.772 176.506 177.300 -0.036 0.000 1.237 100 P CA -0.154 62.918 63.100 -0.048 0.000 0.793 100 P CB 0.551 32.244 31.700 -0.012 0.000 0.977 101 L N 0.749 121.957 121.223 -0.025 0.000 2.379 101 L HA 0.418 4.758 4.340 0.000 0.000 0.269 101 L C 0.797 177.671 176.870 0.007 0.000 1.084 101 L CA -0.593 54.238 54.840 -0.016 0.000 0.802 101 L CB 0.554 42.600 42.059 -0.022 0.000 1.175 101 L HN 0.409 nan 8.230 nan 0.000 0.448 102 Q N 2.859 122.660 119.800 0.000 0.000 2.312 102 Q HA 0.427 4.767 4.340 0.000 0.000 0.263 102 Q C -2.463 173.523 176.000 -0.023 0.000 0.995 102 Q CA -1.879 53.926 55.803 0.004 0.000 0.853 102 Q CB 2.509 31.247 28.738 -0.001 0.000 1.300 102 Q HN 0.268 nan 8.270 nan 0.000 0.448 103 P HA 0.014 nan 4.420 nan 0.000 0.275 103 P C -0.026 177.220 177.300 -0.089 0.000 1.227 103 P CA 0.011 63.052 63.100 -0.100 0.000 0.781 103 P CB 1.207 32.777 31.700 -0.216 0.000 0.906 104 T N -0.693 113.817 114.554 -0.073 0.000 3.044 104 T HA 0.287 4.637 4.350 0.000 0.000 0.250 104 T C 1.042 175.705 174.700 -0.063 0.000 1.081 104 T CA 0.535 62.601 62.100 -0.057 0.000 1.040 104 T CB -0.074 68.769 68.868 -0.041 0.000 0.962 104 T HN 0.459 nan 8.240 nan 0.000 0.506 105 G N 1.419 110.171 108.800 -0.081 0.000 3.302 105 G HA2 0.432 4.392 3.960 0.000 0.000 0.170 105 G HA3 0.432 4.392 3.960 0.000 0.000 0.170 105 G C -1.160 173.673 174.900 -0.112 0.000 1.119 105 G CA -0.721 44.333 45.100 -0.077 0.000 0.826 105 G HN 0.297 nan 8.290 nan 0.000 0.646 106 N N 1.649 120.289 118.700 -0.100 0.000 2.462 106 N HA 0.318 5.058 4.740 0.000 0.000 0.242 106 N C -1.240 174.176 175.510 -0.156 0.000 1.010 106 N CA -2.273 50.700 53.050 -0.129 0.000 0.939 106 N CB 2.040 40.483 38.487 -0.075 0.000 1.127 106 N HN -0.004 nan 8.380 nan 0.000 0.509 107 P HA -0.147 nan 4.420 nan 0.000 0.220 107 P C 1.511 178.726 177.300 -0.142 0.000 1.148 107 P CA 0.871 63.801 63.100 -0.283 0.000 0.803 107 P CB 0.566 31.829 31.700 -0.728 0.000 0.782 108 L N -0.146 120.979 121.223 -0.164 0.000 2.017 108 L HA -0.122 4.218 4.340 0.000 0.000 0.208 108 L C 2.756 179.642 176.870 0.025 0.000 1.073 108 L CA 2.101 56.828 54.840 -0.188 0.000 0.745 108 L CB -1.079 40.767 42.059 -0.355 0.000 0.894 108 L HN -0.025 nan 8.230 nan 0.000 0.432 109 V N -4.032 115.919 119.914 0.062 0.000 2.725 109 V HA -0.056 4.064 4.120 0.000 0.000 0.247 109 V C 1.726 177.859 176.094 0.065 0.000 1.058 109 V CA 1.120 63.483 62.300 0.104 0.000 1.080 109 V CB -0.552 31.310 31.823 0.064 0.000 0.713 109 V HN 0.247 nan 8.190 nan 0.000 0.465 110 D N 1.707 122.118 120.400 0.018 0.000 2.350 110 D HA 0.156 4.796 4.640 0.000 0.000 0.216 110 D C 1.329 177.653 176.300 0.040 0.000 0.968 110 D CA 1.276 55.283 54.000 0.012 0.000 0.894 110 D CB -0.225 40.556 40.800 -0.032 0.000 0.909 110 D HN 0.912 nan 8.370 nan 0.000 0.520 111 A N -0.124 122.739 122.820 0.071 0.000 2.303 111 A HA -0.080 4.240 4.320 0.000 0.000 0.286 111 A C 0.403 178.004 177.584 0.028 0.000 1.429 111 A CA 0.720 52.823 52.037 0.110 0.000 0.738 111 A CB -2.100 17.066 19.000 0.277 0.000 1.149 111 A HN 0.276 nan 8.150 nan 0.000 0.364 112 V N -2.231 117.700 119.914 0.028 0.000 3.074 112 V HA 1.015 5.135 4.120 0.000 0.000 0.314 112 V C 1.452 177.615 176.094 0.116 0.000 1.117 112 V CA -0.112 62.203 62.300 0.027 0.000 1.014 112 V CB 1.063 32.885 31.823 -0.002 0.000 1.057 112 V HN 2.669 nan 8.190 nan 0.000 0.438 113 G N 1.989 110.847 108.800 0.098 0.000 2.550 113 G HA2 -0.195 3.765 3.960 0.000 0.000 0.277 113 G HA3 -0.195 3.765 3.960 0.000 0.000 0.277 113 G C -1.366 173.571 174.900 0.061 0.000 1.190 113 G CA 0.352 45.523 45.100 0.119 0.000 0.971 113 G HN 0.821 nan 8.290 nan 0.000 0.559 114 P HA 0.159 nan 4.420 nan 0.000 0.226 114 P C 1.356 178.685 177.300 0.048 0.000 1.146 114 P CA 2.443 65.539 63.100 -0.007 0.000 0.773 114 P CB -0.152 31.481 31.700 -0.111 0.000 0.772 115 A N -1.770 121.102 122.820 0.088 0.000 2.348 115 A HA 0.225 4.545 4.320 0.000 0.000 0.224 115 A C 0.933 178.592 177.584 0.124 0.000 1.227 115 A CA 0.041 52.129 52.037 0.083 0.000 0.885 115 A CB -0.344 18.694 19.000 0.064 0.000 0.933 115 A HN 0.068 nan 8.150 nan 0.000 0.506 116 S N 0.349 116.097 115.700 0.080 0.000 2.585 116 S HA 0.476 4.946 4.470 0.000 0.000 0.273 116 S C -0.332 174.319 174.600 0.085 0.000 1.339 116 S CA -0.068 58.135 58.200 0.004 0.000 1.028 116 S CB 0.151 63.318 63.200 -0.055 0.000 0.906 116 S HN 0.535 nan 8.310 nan 0.000 0.528 117 Y N -0.878 119.442 120.300 0.033 0.000 2.598 117 Y HA 0.850 5.400 4.550 0.000 0.000 0.340 117 Y C -0.154 175.763 175.900 0.028 0.000 1.038 117 Y CA -1.868 56.253 58.100 0.036 0.000 1.100 117 Y CB 0.302 38.783 38.460 0.036 0.000 1.281 117 Y HN 0.641 nan 8.280 nan 0.000 0.488 118 A N 0.953 123.851 122.820 0.130 0.000 2.304 118 A HA 0.322 4.642 4.320 0.000 0.000 0.271 118 A C 0.077 177.752 177.584 0.151 0.000 1.091 118 A CA -0.784 51.294 52.037 0.067 0.000 0.812 118 A CB 0.087 19.134 19.000 0.079 0.000 1.056 118 A HN 0.759 nan 8.150 nan 0.000 0.489 119 E N 2.096 122.344 120.200 0.080 0.000 2.467 119 E HA 0.034 4.384 4.350 0.000 0.000 0.321 119 E C -0.057 176.608 176.600 0.110 0.000 1.388 119 E CA 0.115 56.586 56.400 0.117 0.000 1.508 119 E CB -0.320 29.415 29.700 0.059 0.000 1.250 119 E HN 0.429 nan 8.360 nan 0.000 0.500 120 R N 0.464 121.043 120.500 0.131 0.000 2.726 120 R HA 0.309 4.649 4.340 0.000 0.000 0.272 120 R C 0.474 176.818 176.300 0.073 0.000 1.097 120 R CA -0.317 55.837 56.100 0.091 0.000 1.198 120 R CB 0.491 30.843 30.300 0.087 0.000 1.114 120 R HN 0.250 nan 8.270 nan 0.000 0.550 121 A N 1.654 124.508 122.820 0.057 0.000 2.540 121 A HA -0.046 4.274 4.320 0.000 0.000 0.239 121 A C 0.229 177.835 177.584 0.037 0.000 1.061 121 A CA 0.090 52.155 52.037 0.047 0.000 0.758 121 A CB 0.157 19.184 19.000 0.045 0.000 0.991 121 A HN 0.603 nan 8.150 nan 0.000 0.502 122 E N 1.443 121.661 120.200 0.030 0.000 2.515 122 E HA 0.187 4.537 4.350 0.000 0.000 0.315 122 E C -0.142 176.469 176.600 0.018 0.000 1.523 122 E CA 0.116 56.526 56.400 0.016 0.000 1.704 122 E CB -0.477 29.230 29.700 0.011 0.000 1.395 122 E HN 0.557 nan 8.360 nan 0.000 0.490 123 V N -2.187 117.741 119.914 0.023 0.000 2.680 123 V HA 0.466 4.586 4.120 0.000 0.000 0.309 123 V C 0.274 176.383 176.094 0.024 0.000 1.052 123 V CA -1.080 61.235 62.300 0.024 0.000 0.908 123 V CB 2.007 33.849 31.823 0.032 0.000 1.001 123 V HN -0.112 nan 8.190 nan 0.000 0.431 124 V N 3.455 123.382 119.914 0.021 0.000 2.521 124 V HA 0.173 4.293 4.120 0.000 0.000 0.286 124 V C 0.534 176.644 176.094 0.027 0.000 1.034 124 V CA 0.311 62.627 62.300 0.027 0.000 1.045 124 V CB 0.819 32.655 31.823 0.023 0.000 0.974 124 V HN 1.103 nan 8.190 nan 0.000 0.480 125 D N 3.778 124.205 120.400 0.044 0.000 2.423 125 D HA 0.454 5.094 4.640 0.000 0.000 0.238 125 D C 0.024 176.342 176.300 0.030 0.000 1.142 125 D CA 0.430 54.460 54.000 0.049 0.000 0.884 125 D CB 1.307 42.149 40.800 0.070 0.000 1.199 125 D HN 0.766 nan 8.370 nan 0.000 0.438 126 A N 1.857 124.690 122.820 0.022 0.000 2.401 126 A HA 0.641 4.961 4.320 0.000 0.000 0.310 126 A C 0.337 177.939 177.584 0.030 0.000 1.075 126 A CA -0.521 51.491 52.037 -0.041 0.000 0.746 126 A CB 1.069 19.932 19.000 -0.229 0.000 1.277 126 A HN 0.609 nan 8.150 nan 0.000 0.425 127 T N -1.203 113.364 114.554 0.022 0.000 2.689 127 T HA 0.265 4.615 4.350 0.000 0.000 0.308 127 T C 1.165 175.979 174.700 0.189 0.000 1.021 127 T CA 0.355 62.509 62.100 0.090 0.000 0.973 127 T CB 0.528 69.442 68.868 0.076 0.000 1.113 127 T HN 1.270 nan 8.240 nan 0.000 0.522 128 V N 1.039 121.064 119.914 0.184 0.000 2.809 128 V HA -0.050 4.070 4.120 0.000 0.000 0.256 128 V C 1.825 178.075 176.094 0.259 0.000 1.080 128 V CA 2.244 64.669 62.300 0.210 0.000 1.102 128 V CB -1.008 30.876 31.823 0.103 0.000 0.705 128 V HN 1.000 nan 8.190 nan 0.000 0.475 129 D N -1.610 118.902 120.400 0.187 0.000 2.369 129 D HA 0.212 4.852 4.640 0.000 0.000 0.211 129 D C 1.402 177.765 176.300 0.105 0.000 1.077 129 D CA 0.920 55.009 54.000 0.148 0.000 0.842 129 D CB 0.849 41.704 40.800 0.092 0.000 0.947 129 D HN 0.592 nan 8.370 nan 0.000 0.509 130 G N 0.926 109.728 108.800 0.004 0.000 2.184 130 G HA2 -0.239 3.721 3.960 0.000 0.000 0.206 130 G HA3 -0.239 3.721 3.960 0.000 0.000 0.206 130 G C 0.210 174.999 174.900 -0.185 0.000 0.995 130 G CA -0.164 44.777 45.100 -0.265 0.000 0.651 130 G HN 0.366 nan 8.290 nan 0.000 0.511 131 K N 0.676 121.029 120.400 -0.079 0.000 2.120 131 K HA 0.672 4.992 4.320 0.000 0.000 0.245 131 K C 0.924 177.491 176.600 -0.054 0.000 1.024 131 K CA -0.026 56.232 56.287 -0.049 0.000 0.906 131 K CB 0.762 33.257 32.500 -0.008 0.000 1.051 131 K HN 0.546 nan 8.250 nan 0.000 0.491 132 A N 1.433 124.233 122.820 -0.034 0.000 2.511 132 A HA -0.013 4.307 4.320 0.000 0.000 0.242 132 A C 0.979 178.564 177.584 0.002 0.000 1.069 132 A CA 0.198 52.229 52.037 -0.011 0.000 0.763 132 A CB 0.331 19.331 19.000 0.000 0.000 1.001 132 A HN 0.858 nan 8.150 nan 0.000 0.498 133 K N 1.566 121.984 120.400 0.030 0.000 2.078 133 K HA 0.141 4.461 4.320 0.000 0.000 0.203 133 K C -0.244 176.392 176.600 0.060 0.000 1.043 133 K CA 0.764 57.075 56.287 0.041 0.000 0.960 133 K CB -0.022 32.517 32.500 0.065 0.000 0.761 133 K HN 0.724 nan 8.250 nan 0.000 0.448 134 I N 2.826 123.483 120.570 0.144 0.000 2.306 134 I HA 0.118 4.288 4.170 0.000 0.000 0.288 134 I C -0.745 175.602 176.117 0.384 0.000 1.036 134 I CA -0.640 60.824 61.300 0.273 0.000 1.221 134 I CB 1.550 39.767 38.000 0.362 0.000 1.385 134 I HN -0.085 nan 8.210 nan 0.000 0.472 135 V N 4.790 124.789 119.914 0.141 0.000 3.049 135 V HA 0.757 4.877 4.120 0.000 0.000 0.309 135 V C -2.854 172.826 176.094 -0.689 0.000 1.148 135 V CA -2.337 59.760 62.300 -0.338 0.000 0.990 135 V CB 2.084 33.747 31.823 -0.267 0.000 1.039 135 V HN 0.338 nan 8.190 nan 0.000 0.430 136 P HA 0.313 nan 4.420 nan 0.000 0.274 136 P C 0.815 177.840 177.300 -0.457 0.000 1.231 136 P CA -0.243 62.169 63.100 -1.147 0.000 0.790 136 P CB 1.336 32.319 31.700 -1.196 0.000 0.951 137 L N 1.475 122.555 121.223 -0.239 0.000 2.362 137 L HA -0.118 4.222 4.340 0.000 0.000 0.219 137 L C 2.750 179.568 176.870 -0.086 0.000 1.134 137 L CA 0.983 55.774 54.840 -0.082 0.000 0.807 137 L CB -0.517 41.544 42.059 0.002 0.000 0.927 137 L HN 0.468 nan 8.230 nan 0.000 0.447 138 R N -0.777 119.638 120.500 -0.141 0.000 2.152 138 R HA -0.113 4.227 4.340 0.000 0.000 0.232 138 R C 1.598 177.834 176.300 -0.108 0.000 1.117 138 R CA 1.539 57.573 56.100 -0.109 0.000 0.981 138 R CB -0.490 29.737 30.300 -0.122 0.000 0.870 138 R HN 0.181 nan 8.270 nan 0.000 0.451 139 V N 0.916 120.735 119.914 -0.159 0.000 2.627 139 V HA 0.195 4.315 4.120 0.000 0.000 0.239 139 V C 1.358 177.404 176.094 -0.079 0.000 1.077 139 V CA 0.797 63.016 62.300 -0.135 0.000 1.103 139 V CB -0.051 31.647 31.823 -0.209 0.000 0.802 139 V HN 0.430 nan 8.190 nan 0.000 0.482 140 A N 0.247 123.013 122.820 -0.091 0.000 2.981 140 A HA 0.223 4.543 4.320 0.000 0.000 0.280 140 A C 1.422 179.080 177.584 0.123 0.000 1.743 140 A CA 0.600 52.643 52.037 0.011 0.000 1.430 140 A CB -0.431 18.486 19.000 -0.138 0.000 1.085 140 A HN 0.308 nan 8.150 nan 0.000 0.597 141 T N 0.484 115.092 114.554 0.089 0.000 3.067 141 T HA -0.064 4.286 4.350 0.000 0.000 0.261 141 T C 1.302 176.048 174.700 0.077 0.000 1.110 141 T CA 1.452 63.593 62.100 0.068 0.000 1.113 141 T CB -0.302 68.580 68.868 0.023 0.000 0.917 141 T HN 0.834 nan 8.240 nan 0.000 0.499 142 D N -0.213 120.249 120.400 0.105 0.000 2.349 142 D HA 0.055 4.695 4.640 0.000 0.000 0.224 142 D C 0.138 176.324 176.300 -0.189 0.000 1.029 142 D CA 0.037 54.024 54.000 -0.022 0.000 0.879 142 D CB -0.386 40.379 40.800 -0.057 0.000 0.906 142 D HN 0.318 nan 8.370 nan 0.000 0.528 143 F N 0.890 120.812 119.950 -0.046 0.000 2.497 143 F HA 0.567 5.094 4.527 0.000 0.000 0.331 143 F C 0.938 176.753 175.800 0.025 0.000 1.060 143 F CA -0.716 57.257 58.000 -0.044 0.000 0.989 143 F CB 1.836 40.807 39.000 -0.049 0.000 1.245 143 F HN -0.117 nan 8.300 nan 0.000 0.486 144 S N -0.075 115.752 115.700 0.211 0.000 2.643 144 S HA 0.643 5.113 4.470 0.000 0.000 0.270 144 S C -1.246 173.528 174.600 0.289 0.000 1.166 144 S CA -1.071 57.246 58.200 0.196 0.000 0.815 144 S CB 1.043 64.293 63.200 0.083 0.000 1.139 144 S HN 0.425 nan 8.310 nan 0.000 0.472 145 I N 1.877 122.595 120.570 0.247 0.000 2.371 145 I HA 0.459 4.629 4.170 0.000 0.000 0.290 145 I C 0.999 177.212 176.117 0.160 0.000 1.028 145 I CA -0.623 60.842 61.300 0.275 0.000 1.345 145 I CB 1.020 39.117 38.000 0.162 0.000 1.407 145 I HN 0.935 nan 8.210 nan 0.000 0.501 146 A N 6.511 129.422 122.820 0.152 0.000 2.565 146 A HA -0.010 4.310 4.320 0.000 0.000 0.237 146 A C 0.524 178.151 177.584 0.071 0.000 1.053 146 A CA -0.033 52.057 52.037 0.088 0.000 0.755 146 A CB 0.030 19.078 19.000 0.079 0.000 0.980 146 A HN 0.733 nan 8.150 nan 0.000 0.506 147 E N 0.814 121.043 120.200 0.048 0.000 2.351 147 E HA 0.321 4.671 4.350 0.000 0.000 0.266 147 E C 1.186 177.806 176.600 0.035 0.000 1.031 147 E CA 1.445 57.867 56.400 0.037 0.000 0.911 147 E CB 0.536 30.251 29.700 0.026 0.000 0.986 147 E HN 1.220 nan 8.360 nan 0.000 0.446 148 G N 4.720 113.540 108.800 0.032 0.000 2.428 148 G HA2 -0.163 3.797 3.960 0.000 0.000 0.199 148 G HA3 -0.163 3.797 3.960 0.000 0.000 0.199 148 G C 0.113 175.032 174.900 0.033 0.000 1.005 148 G CA -0.187 44.931 45.100 0.029 0.000 0.671 148 G HN 0.543 nan 8.290 nan 0.000 0.485 149 D N 0.537 120.963 120.400 0.044 0.000 2.294 149 D HA 0.523 5.163 4.640 0.000 0.000 0.250 149 D C 0.703 177.023 176.300 0.034 0.000 1.058 149 D CA -0.275 53.753 54.000 0.046 0.000 0.950 149 D CB 2.041 42.885 40.800 0.073 0.000 1.158 149 D HN 0.105 nan 8.370 nan 0.000 0.453 150 V N 1.765 121.692 119.914 0.022 0.000 2.585 150 V HA -0.049 4.071 4.120 0.000 0.000 0.296 150 V C 0.616 176.706 176.094 -0.007 0.000 1.035 150 V CA 0.101 62.405 62.300 0.006 0.000 1.084 150 V CB 0.830 32.653 31.823 -0.000 0.000 0.953 150 V HN 0.414 nan 8.190 nan 0.000 0.483 151 D N 7.695 128.087 120.400 -0.013 0.000 2.339 151 D HA 0.216 4.856 4.640 0.000 0.000 0.241 151 D C -1.462 174.811 176.300 -0.045 0.000 1.183 151 D CA -1.616 52.362 54.000 -0.035 0.000 0.859 151 D CB 1.950 42.738 40.800 -0.020 0.000 1.067 151 D HN 0.342 nan 8.370 nan 0.000 0.484 152 P HA 0.094 nan 4.420 nan 0.000 0.255 152 P C -0.015 177.258 177.300 -0.045 0.000 1.248 152 P CA -0.105 62.963 63.100 -0.054 0.000 0.807 152 P CB 0.430 32.089 31.700 -0.068 0.000 1.150 153 R N 0.676 121.145 120.500 -0.051 0.000 2.343 153 R HA 0.379 4.719 4.340 0.000 0.000 0.326 153 R C 1.285 177.570 176.300 -0.025 0.000 1.055 153 R CA 0.870 56.948 56.100 -0.036 0.000 0.961 153 R CB -0.398 29.879 30.300 -0.039 0.000 0.978 153 R HN 0.194 nan 8.270 nan 0.000 0.443 154 G N 2.379 111.167 108.800 -0.020 0.000 2.339 154 G HA2 -0.227 3.733 3.960 0.000 0.000 0.209 154 G HA3 -0.227 3.733 3.960 0.000 0.000 0.209 154 G C 0.210 175.099 174.900 -0.019 0.000 1.015 154 G CA -0.740 44.349 45.100 -0.018 0.000 0.635 154 G HN 0.392 nan 8.290 nan 0.000 0.499 155 L N 3.219 124.429 121.223 -0.020 0.000 2.467 155 L HA 0.352 4.692 4.340 0.000 0.000 0.270 155 L C -1.479 175.376 176.870 -0.024 0.000 1.205 155 L CA -1.412 53.416 54.840 -0.019 0.000 0.828 155 L CB 0.406 42.455 42.059 -0.017 0.000 1.101 155 L HN 0.139 nan 8.230 nan 0.000 0.479 156 P HA 0.182 nan 4.420 nan 0.000 0.281 156 P C -0.919 176.356 177.300 -0.041 0.000 1.249 156 P CA -0.350 62.726 63.100 -0.040 0.000 0.810 156 P CB 1.573 33.252 31.700 -0.036 0.000 1.008 157 V N 2.917 122.787 119.914 -0.073 0.000 2.427 157 V HA 0.276 4.396 4.120 0.000 0.000 0.286 157 V C 0.267 176.309 176.094 -0.085 0.000 1.034 157 V CA -0.579 61.678 62.300 -0.071 0.000 0.893 157 V CB 1.785 33.532 31.823 -0.126 0.000 0.982 157 V HN 0.262 nan 8.190 nan 0.000 0.452 158 V N 3.951 123.857 119.914 -0.013 0.000 2.376 158 V HA 0.725 4.845 4.120 0.000 0.000 0.287 158 V C 0.518 176.655 176.094 0.071 0.000 1.015 158 V CA -0.544 61.761 62.300 0.007 0.000 0.834 158 V CB 1.072 32.905 31.823 0.016 0.000 1.001 158 V HN 0.995 nan 8.190 nan 0.000 0.428 159 A N 3.971 126.845 122.820 0.091 0.000 2.251 159 A HA 0.753 5.073 4.320 0.000 0.000 0.278 159 A C 1.711 179.379 177.584 0.140 0.000 1.206 159 A CA 0.393 52.553 52.037 0.205 0.000 0.822 159 A CB 0.203 19.359 19.000 0.260 0.000 1.187 159 A HN 1.298 nan 8.150 nan 0.000 0.504 160 A N -0.307 122.600 122.820 0.145 0.000 2.019 160 A HA -0.099 4.221 4.320 0.000 0.000 0.219 160 A C 1.245 178.874 177.584 0.074 0.000 1.164 160 A CA 1.931 54.027 52.037 0.098 0.000 0.644 160 A CB -0.681 18.372 19.000 0.089 0.000 0.805 160 A HN 0.834 nan 8.150 nan 0.000 0.449 161 D N -2.051 118.395 120.400 0.077 0.000 2.319 161 D HA 0.285 4.925 4.640 0.000 0.000 0.230 161 D C 1.158 177.485 176.300 0.044 0.000 1.094 161 D CA 0.816 54.849 54.000 0.056 0.000 0.856 161 D CB -0.614 40.219 40.800 0.056 0.000 0.915 161 D HN 0.688 nan 8.370 nan 0.000 0.517 162 G N -0.640 108.188 108.800 0.046 0.000 2.253 162 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 162 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 162 G C 0.223 175.136 174.900 0.022 0.000 0.998 162 G CA 0.230 45.349 45.100 0.032 0.000 0.621 162 G HN 0.401 nan 8.290 nan 0.000 0.524 163 V N 1.727 121.655 119.914 0.023 0.000 2.583 163 V HA 0.432 4.552 4.120 0.000 0.000 0.287 163 V C 0.866 176.951 176.094 -0.015 0.000 1.051 163 V CA -0.164 62.139 62.300 0.006 0.000 1.010 163 V CB 1.692 33.521 31.823 0.011 0.000 0.988 163 V HN 0.487 nan 8.190 nan 0.000 0.478 164 E N 3.353 123.535 120.200 -0.031 0.000 2.415 164 E HA 0.292 4.642 4.350 0.000 0.000 0.263 164 E C 0.560 177.098 176.600 -0.103 0.000 0.995 164 E CA 0.385 56.748 56.400 -0.062 0.000 0.915 164 E CB 0.971 30.641 29.700 -0.049 0.000 0.951 164 E HN 0.820 nan 8.360 nan 0.000 0.449 165 A N 3.681 126.385 122.820 -0.194 0.000 2.456 165 A HA 0.474 4.794 4.320 0.000 0.000 0.237 165 A C 0.528 177.903 177.584 -0.348 0.000 1.217 165 A CA 0.557 52.408 52.037 -0.310 0.000 0.962 165 A CB 0.752 19.418 19.000 -0.557 0.000 1.079 165 A HN 0.760 nan 8.150 nan 0.000 0.536 166 G N -1.808 106.836 108.800 -0.260 0.000 2.325 166 G HA2 0.461 4.421 3.960 0.000 0.000 0.295 166 G HA3 0.461 4.421 3.960 0.000 0.000 0.295 166 G C -1.386 173.444 174.900 -0.117 0.000 1.274 166 G CA 0.128 45.118 45.100 -0.183 0.000 0.857 166 G HN 0.214 nan 8.290 nan 0.000 0.499 167 T N 0.521 115.031 114.554 -0.074 0.000 2.881 167 T HA 0.493 4.843 4.350 0.000 0.000 0.291 167 T C -0.077 174.610 174.700 -0.022 0.000 0.990 167 T CA -0.317 61.757 62.100 -0.044 0.000 0.976 167 T CB 1.686 70.534 68.868 -0.033 0.000 0.970 167 T HN 0.672 nan 8.240 nan 0.000 0.438 168 V N 4.008 123.912 119.914 -0.016 0.000 2.458 168 V HA 0.037 4.157 4.120 0.000 0.000 0.287 168 V C 1.468 177.564 176.094 0.003 0.000 1.009 168 V CA 0.769 63.070 62.300 0.002 0.000 1.091 168 V CB 0.618 32.436 31.823 -0.008 0.000 0.960 168 V HN 1.044 nan 8.190 nan 0.000 0.476 169 T N 2.804 117.373 114.554 0.024 0.000 3.039 169 T HA 0.089 4.439 4.350 0.000 0.000 0.250 169 T C 0.315 175.028 174.700 0.020 0.000 1.052 169 T CA 0.689 62.803 62.100 0.023 0.000 1.125 169 T CB 0.035 68.927 68.868 0.040 0.000 0.908 169 T HN 0.818 nan 8.240 nan 0.000 0.473 170 D N -0.980 119.447 120.400 0.044 0.000 2.694 170 D HA 0.398 5.038 4.640 0.000 0.000 0.260 170 D C -1.967 174.376 176.300 0.071 0.000 1.250 170 D CA -0.562 53.456 54.000 0.031 0.000 0.763 170 D CB 1.172 41.990 40.800 0.031 0.000 1.311 170 D HN -0.057 nan 8.370 nan 0.000 0.420 171 L N 1.041 122.257 121.223 -0.012 0.000 2.329 171 L HA 0.580 4.920 4.340 0.000 0.000 0.279 171 L C -0.708 176.275 176.870 0.188 0.000 1.014 171 L CA -0.576 54.252 54.840 -0.018 0.000 0.814 171 L CB 1.348 43.071 42.059 -0.560 0.000 1.257 171 L HN 0.242 nan 8.230 nan 0.000 0.424 172 W N 3.213 124.562 121.300 0.082 0.000 2.361 172 W HA 0.621 5.281 4.660 0.000 0.000 0.309 172 W C -0.050 176.628 176.519 0.265 0.000 1.122 172 W CA -0.595 56.845 57.345 0.158 0.000 1.208 172 W CB 1.253 30.830 29.460 0.195 0.000 1.246 172 W HN 0.159 nan 8.180 nan 0.000 0.490 173 V N 4.327 124.442 119.914 0.335 0.000 2.713 173 V HA 0.352 4.472 4.120 0.000 0.000 0.307 173 V C -0.514 175.599 176.094 0.032 0.000 1.052 173 V CA -0.651 61.754 62.300 0.174 0.000 0.967 173 V CB 1.782 33.532 31.823 -0.121 0.000 1.019 173 V HN 0.441 nan 8.190 nan 0.000 0.459 174 D N 5.010 125.422 120.400 0.019 0.000 2.428 174 D HA 0.215 4.855 4.640 0.000 0.000 0.221 174 D C 0.969 177.229 176.300 -0.066 0.000 1.123 174 D CA -0.500 53.526 54.000 0.043 0.000 0.869 174 D CB 0.841 41.734 40.800 0.155 0.000 1.032 174 D HN 0.668 nan 8.370 nan 0.000 0.506 175 R N 2.118 122.504 120.500 -0.189 0.000 2.325 175 R HA 0.085 4.425 4.340 0.000 0.000 0.214 175 R C 0.688 177.094 176.300 0.177 0.000 0.961 175 R CA -0.192 55.805 56.100 -0.172 0.000 1.086 175 R CB -0.146 29.957 30.300 -0.329 0.000 1.037 175 R HN 0.109 nan 8.270 nan 0.000 0.493 176 S N 1.190 116.978 115.700 0.147 0.000 2.470 176 S HA 0.059 4.529 4.470 0.000 0.000 0.222 176 S C 1.044 175.728 174.600 0.139 0.000 1.024 176 S CA 0.376 58.664 58.200 0.147 0.000 0.931 176 S CB 0.368 63.623 63.200 0.090 0.000 0.791 176 S HN 0.441 nan 8.310 nan 0.000 0.513 177 E N -0.388 119.912 120.200 0.167 0.000 2.641 177 E HA 0.150 4.500 4.350 0.000 0.000 0.224 177 E C -1.021 175.697 176.600 0.197 0.000 0.951 177 E CA -0.162 56.288 56.400 0.083 0.000 1.102 177 E CB 0.497 30.204 29.700 0.012 0.000 1.091 177 E HN 0.307 nan 8.360 nan 0.000 0.507 178 H N -0.258 118.882 119.070 0.117 0.000 2.794 178 H HA -0.226 4.330 4.556 0.000 0.000 0.334 178 H C -1.603 173.759 175.328 0.056 0.000 1.154 178 H CA 0.784 56.920 56.048 0.148 0.000 1.129 178 H CB -2.154 27.708 29.762 0.168 0.000 1.600 178 H HN 0.283 nan 8.280 nan 0.000 0.410 179 Y N 1.065 121.298 120.300 -0.112 0.000 2.313 179 Y HA 0.380 4.930 4.550 0.000 0.000 0.320 179 Y C -1.291 174.509 175.900 -0.167 0.000 1.171 179 Y CA -1.448 56.554 58.100 -0.163 0.000 1.093 179 Y CB 0.524 38.959 38.460 -0.043 0.000 1.224 179 Y HN 0.069 nan 8.280 nan 0.000 0.421 180 F N 5.743 125.526 119.950 -0.278 0.000 2.572 180 F HA 0.310 4.838 4.527 0.000 0.000 0.370 180 F C 1.235 176.822 175.800 -0.354 0.000 1.103 180 F CA 0.337 58.203 58.000 -0.224 0.000 1.286 180 F CB 0.848 39.738 39.000 -0.184 0.000 1.105 180 F HN 0.598 nan 8.300 nan 0.000 0.583 181 R N 1.320 121.861 120.500 0.069 0.000 2.435 181 R HA 0.194 4.534 4.340 0.000 0.000 0.221 181 R C -0.949 175.048 176.300 -0.505 0.000 0.885 181 R CA 0.032 56.008 56.100 -0.206 0.000 1.018 181 R CB 0.577 30.769 30.300 -0.180 0.000 1.259 181 R HN 0.513 nan 8.270 nan 0.000 0.597 182 Y N 0.183 120.541 120.300 0.096 0.000 2.553 182 Y HA 0.447 4.997 4.550 0.000 0.000 0.347 182 Y C -0.414 175.505 175.900 0.033 0.000 1.019 182 Y CA -1.004 57.097 58.100 0.001 0.000 1.032 182 Y CB 1.733 40.089 38.460 -0.173 0.000 1.284 182 Y HN -0.240 nan 8.280 nan 0.000 0.466 183 L N 2.024 123.340 121.223 0.154 0.000 2.325 183 L HA 0.469 4.809 4.340 0.000 0.000 0.279 183 L C -0.247 176.702 176.870 0.132 0.000 1.054 183 L CA -0.639 54.272 54.840 0.119 0.000 0.804 183 L CB 1.773 43.866 42.059 0.057 0.000 1.200 183 L HN 0.662 nan 8.230 nan 0.000 0.436 184 E N 3.548 123.855 120.200 0.179 0.000 2.191 184 E HA 0.581 4.931 4.350 0.000 0.000 0.278 184 E C -1.383 175.286 176.600 0.115 0.000 0.972 184 E CA -0.694 55.806 56.400 0.167 0.000 0.804 184 E CB 1.462 31.356 29.700 0.324 0.000 1.110 184 E HN 0.458 nan 8.360 nan 0.000 0.394 185 L N 0.958 122.240 121.223 0.098 0.000 2.354 185 L HA 0.637 4.977 4.340 0.000 0.000 0.264 185 L C -0.334 176.561 176.870 0.041 0.000 1.008 185 L CA -1.026 53.848 54.840 0.056 0.000 0.819 185 L CB 2.046 44.127 42.059 0.037 0.000 1.339 185 L HN 0.311 nan 8.230 nan 0.000 0.420 186 S N 1.374 117.080 115.700 0.010 0.000 2.422 186 S HA 0.411 4.881 4.470 0.000 0.000 0.283 186 S C -0.021 174.562 174.600 -0.029 0.000 1.163 186 S CA -0.509 57.690 58.200 -0.001 0.000 1.054 186 S CB 0.188 63.383 63.200 -0.008 0.000 0.967 186 S HN 0.461 nan 8.310 nan 0.000 0.499 187 V N 5.361 125.266 119.914 -0.015 0.000 2.585 187 V HA 0.233 4.353 4.120 0.000 0.000 0.296 187 V C 0.978 177.044 176.094 -0.046 0.000 1.035 187 V CA -0.361 61.915 62.300 -0.040 0.000 1.084 187 V CB 0.242 32.074 31.823 0.015 0.000 0.953 187 V HN 0.994 nan 8.190 nan 0.000 0.483 188 A N 4.659 127.432 122.820 -0.077 0.000 2.515 188 A HA 0.505 4.825 4.320 0.000 0.000 0.263 188 A C 1.532 179.097 177.584 -0.033 0.000 1.096 188 A CA 0.520 52.523 52.037 -0.057 0.000 0.769 188 A CB -0.667 18.289 19.000 -0.074 0.000 1.040 188 A HN 2.113 nan 8.150 nan 0.000 0.505 189 G N 2.198 110.984 108.800 -0.023 0.000 2.176 189 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 189 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 189 G C 0.461 175.356 174.900 -0.009 0.000 0.979 189 G CA 0.456 45.548 45.100 -0.014 0.000 0.641 189 G HN 1.200 nan 8.290 nan 0.000 0.530 190 S N -0.399 115.296 115.700 -0.008 0.000 2.681 190 S HA 0.747 5.217 4.470 0.000 0.000 0.299 190 S C 0.546 175.143 174.600 -0.006 0.000 1.113 190 S CA 0.157 58.354 58.200 -0.005 0.000 1.013 190 S CB 1.955 65.155 63.200 -0.000 0.000 1.076 190 S HN 1.461 nan 8.310 nan 0.000 0.534 191 A N 2.014 124.831 122.820 -0.006 0.000 3.293 191 A HA 0.497 4.817 4.320 0.000 0.000 0.282 191 A C 0.306 177.888 177.584 -0.004 0.000 1.394 191 A CA -0.624 51.410 52.037 -0.005 0.000 1.118 191 A CB -0.629 18.368 19.000 -0.006 0.000 1.133 191 A HN 0.735 nan 8.150 nan 0.000 0.627 192 R N -1.347 119.152 120.500 -0.001 0.000 2.710 192 R HA 0.692 5.032 4.340 0.000 0.000 0.270 192 R C -0.638 175.669 176.300 0.012 0.000 1.021 192 R CA -0.403 55.697 56.100 0.000 0.000 0.889 192 R CB 0.598 30.892 30.300 -0.009 0.000 1.243 192 R HN 0.134 nan 8.270 nan 0.000 0.464 193 T N -1.063 113.502 114.554 0.018 0.000 2.934 193 T HA 0.828 5.178 4.350 0.000 0.000 0.283 193 T C -0.045 174.672 174.700 0.029 0.000 1.005 193 T CA -0.649 61.472 62.100 0.036 0.000 1.041 193 T CB 1.755 70.657 68.868 0.058 0.000 1.042 193 T HN 0.803 nan 8.240 nan 0.000 0.505 194 A N 1.848 124.707 122.820 0.066 0.000 2.414 194 A HA 0.729 5.049 4.320 0.000 0.000 0.306 194 A C -0.567 177.050 177.584 0.055 0.000 1.054 194 A CA -1.015 51.063 52.037 0.067 0.000 0.724 194 A CB 1.162 20.288 19.000 0.210 0.000 1.267 194 A HN 0.883 nan 8.150 nan 0.000 0.418 195 L N 1.806 123.003 121.223 -0.044 0.000 2.399 195 L HA 0.646 4.986 4.340 0.000 0.000 0.265 195 L C -0.408 176.522 176.870 0.100 0.000 1.089 195 L CA -0.522 54.257 54.840 -0.102 0.000 0.802 195 L CB 1.532 43.308 42.059 -0.471 0.000 1.180 195 L HN 0.771 nan 8.230 nan 0.000 0.454 196 I N 2.852 123.494 120.570 0.120 0.000 2.610 196 I HA 0.381 4.551 4.170 0.000 0.000 0.289 196 I C -2.608 173.572 176.117 0.106 0.000 1.163 196 I CA -1.898 59.391 61.300 -0.019 0.000 1.044 196 I CB 3.107 40.978 38.000 -0.214 0.000 1.251 196 I HN 0.294 nan 8.210 nan 0.000 0.424 197 P HA 0.182 nan 4.420 nan 0.000 0.271 197 P C 0.449 177.719 177.300 -0.051 0.000 1.216 197 P CA -0.142 62.940 63.100 -0.030 0.000 0.776 197 P CB 0.890 32.658 31.700 0.114 0.000 0.881 198 L N 1.827 122.958 121.223 -0.154 0.000 2.456 198 L HA -0.036 4.304 4.340 0.000 0.000 0.224 198 L C 2.299 179.114 176.870 -0.092 0.000 1.148 198 L CA 1.371 56.153 54.840 -0.095 0.000 0.825 198 L CB -0.784 41.205 42.059 -0.116 0.000 0.937 198 L HN 0.569 nan 8.230 nan 0.000 0.450 199 G N -1.295 107.417 108.800 -0.147 0.000 2.598 199 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 199 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 199 G C 0.975 175.679 174.900 -0.327 0.000 1.131 199 G CA 0.056 45.007 45.100 -0.248 0.000 0.785 199 G HN 0.302 nan 8.290 nan 0.000 0.539 200 F N 0.356 120.240 119.950 -0.110 0.000 2.693 200 F HA 0.372 4.899 4.527 0.000 0.000 0.303 200 F C 0.714 176.455 175.800 -0.098 0.000 1.097 200 F CA -1.095 56.832 58.000 -0.122 0.000 1.330 200 F CB 0.157 39.011 39.000 -0.244 0.000 1.067 200 F HN -0.081 nan 8.300 nan 0.000 0.565 201 C N 0.318 119.653 119.300 0.059 0.000 2.379 201 C HA 0.384 4.844 4.460 0.000 0.000 0.323 201 C C -0.070 174.935 174.990 0.024 0.000 1.262 201 C CA -1.047 57.995 59.018 0.041 0.000 1.581 201 C CB 0.868 28.619 27.740 0.017 0.000 2.221 201 C HN 0.137 nan 8.230 nan 0.000 0.497 202 D N 2.273 122.693 120.400 0.034 0.000 2.396 202 D HA 0.295 4.935 4.640 0.000 0.000 0.225 202 D C -0.451 175.859 176.300 0.017 0.000 1.121 202 D CA -0.043 53.970 54.000 0.022 0.000 0.853 202 D CB 1.203 42.019 40.800 0.027 0.000 1.043 202 D HN 0.303 nan 8.370 nan 0.000 0.500 203 V N 6.030 125.950 119.914 0.009 0.000 2.387 203 V HA 0.146 4.266 4.120 0.000 0.000 0.260 203 V C 0.769 176.867 176.094 0.006 0.000 1.054 203 V CA -0.257 62.046 62.300 0.004 0.000 0.967 203 V CB 0.403 32.224 31.823 -0.002 0.000 1.036 203 V HN 0.313 nan 8.190 nan 0.000 0.481 204 K N 3.464 123.868 120.400 0.006 0.000 2.267 204 K HA 0.422 4.742 4.320 0.000 0.000 0.236 204 K C 0.937 177.538 176.600 0.003 0.000 1.030 204 K CA -0.838 55.452 56.287 0.006 0.000 0.930 204 K CB 1.141 33.646 32.500 0.008 0.000 1.182 204 K HN 0.281 nan 8.250 nan 0.000 0.474 205 K N 0.920 121.322 120.400 0.003 0.000 2.432 205 K HA -0.081 4.239 4.320 0.000 0.000 0.196 205 K C 0.047 176.647 176.600 -0.001 0.000 1.038 205 K CA 1.339 57.627 56.287 0.002 0.000 0.986 205 K CB 0.368 32.870 32.500 0.003 0.000 0.782 205 K HN 0.558 nan 8.250 nan 0.000 0.485 206 D N -0.611 119.788 120.400 -0.001 0.000 2.516 206 D HA 0.002 4.642 4.640 0.000 0.000 0.241 206 D C -0.494 175.804 176.300 -0.004 0.000 1.246 206 D CA -0.198 53.800 54.000 -0.003 0.000 0.808 206 D CB 0.302 41.101 40.800 -0.001 0.000 1.147 206 D HN 0.167 nan 8.370 nan 0.000 0.527 207 K N -0.372 120.026 120.400 -0.003 0.000 2.622 207 K HA 0.451 4.771 4.320 0.000 0.000 0.273 207 K C -2.047 174.555 176.600 0.003 0.000 0.957 207 K CA -0.818 55.467 56.287 -0.003 0.000 0.861 207 K CB 0.811 33.311 32.500 0.000 0.000 1.405 207 K HN -0.154 nan 8.250 nan 0.000 0.406 208 I N 1.868 122.441 120.570 0.004 0.000 2.392 208 I HA 0.294 4.464 4.170 0.000 0.000 0.295 208 I C -0.848 175.288 176.117 0.032 0.000 0.985 208 I CA -0.583 60.727 61.300 0.017 0.000 1.221 208 I CB 2.062 40.072 38.000 0.018 0.000 1.366 208 I HN 0.462 nan 8.210 nan 0.000 0.467 209 V N 6.953 126.893 119.914 0.044 0.000 2.384 209 V HA 0.477 4.597 4.120 0.000 0.000 0.287 209 V C -0.387 175.760 176.094 0.088 0.000 1.020 209 V CA -0.782 61.553 62.300 0.059 0.000 0.850 209 V CB 1.510 33.361 31.823 0.047 0.000 0.987 209 V HN 0.349 nan 8.190 nan 0.000 0.436 210 V N 4.333 124.325 119.914 0.130 0.000 2.350 210 V HA 0.271 4.391 4.120 0.000 0.000 0.285 210 V C 1.037 177.228 176.094 0.162 0.000 1.014 210 V CA -0.086 62.314 62.300 0.166 0.000 0.831 210 V CB 1.492 33.478 31.823 0.271 0.000 1.000 210 V HN 1.015 nan 8.190 nan 0.000 0.433 211 T N 0.223 114.859 114.554 0.136 0.000 3.054 211 T HA -0.084 4.267 4.350 0.000 0.000 0.259 211 T C 1.934 176.701 174.700 0.113 0.000 1.092 211 T CA 0.935 63.105 62.100 0.116 0.000 1.121 211 T CB 0.036 68.962 68.868 0.097 0.000 0.912 211 T HN 0.664 nan 8.240 nan 0.000 0.489 212 S N 2.584 118.359 115.700 0.126 0.000 2.359 212 S HA -0.004 4.466 4.470 0.000 0.000 0.224 212 S C 1.023 175.641 174.600 0.030 0.000 1.035 212 S CA 0.781 59.028 58.200 0.079 0.000 1.018 212 S CB -0.762 62.438 63.200 -0.001 0.000 0.876 212 S HN 0.826 nan 8.310 nan 0.000 0.448 213 I N -1.974 118.626 120.570 0.049 0.000 2.934 213 I HA 0.591 4.761 4.170 0.000 0.000 0.306 213 I C -0.837 175.357 176.117 0.127 0.000 1.110 213 I CA -1.490 59.826 61.300 0.027 0.000 1.019 213 I CB 1.605 39.560 38.000 -0.075 0.000 1.227 213 I HN -0.031 nan 8.210 nan 0.000 0.434 214 L N 2.226 123.519 121.223 0.117 0.000 2.456 214 L HA 0.305 4.645 4.340 0.000 0.000 0.257 214 L C 1.795 178.810 176.870 0.242 0.000 1.162 214 L CA -0.289 54.641 54.840 0.150 0.000 0.808 214 L CB 1.451 43.566 42.059 0.094 0.000 1.136 214 L HN 0.960 nan 8.230 nan 0.000 0.466 215 S N -0.234 115.589 115.700 0.204 0.000 2.387 215 S HA -0.232 4.238 4.470 0.000 0.000 0.230 215 S C 1.361 176.088 174.600 0.211 0.000 1.035 215 S CA 1.572 59.891 58.200 0.200 0.000 1.014 215 S CB -0.628 62.612 63.200 0.067 0.000 0.836 215 S HN 0.756 nan 8.310 nan 0.000 0.466 216 E N 1.860 122.147 120.200 0.145 0.000 2.097 216 E HA -0.256 4.094 4.350 0.000 0.000 0.196 216 E C 2.219 178.911 176.600 0.153 0.000 1.000 216 E CA 1.632 58.101 56.400 0.115 0.000 0.804 216 E CB -0.472 29.274 29.700 0.076 0.000 0.740 216 E HN 0.720 nan 8.360 nan 0.000 0.454 217 Q N -0.342 119.569 119.800 0.184 0.000 2.451 217 Q HA 0.020 4.360 4.340 0.000 0.000 0.206 217 Q C 1.428 177.550 176.000 0.204 0.000 0.947 217 Q CA 0.254 56.158 55.803 0.170 0.000 0.937 217 Q CB -0.003 28.794 28.738 0.099 0.000 1.025 217 Q HN 0.242 nan 8.270 nan 0.000 0.511 218 F N 0.956 120.955 119.950 0.082 0.000 2.333 218 F HA -0.169 4.358 4.527 0.000 0.000 0.300 218 F C 2.257 178.026 175.800 -0.051 0.000 1.083 218 F CA 0.874 58.896 58.000 0.036 0.000 1.395 218 F CB -0.211 38.824 39.000 0.059 0.000 1.056 218 F HN 0.116 nan 8.300 nan 0.000 0.529 219 A N 0.405 123.321 122.820 0.160 0.000 1.917 219 A HA -0.265 4.055 4.320 0.000 0.000 0.219 219 A C 1.554 179.110 177.584 -0.046 0.000 1.182 219 A CA 2.299 54.368 52.037 0.053 0.000 0.633 219 A CB -0.857 18.172 19.000 0.049 0.000 0.819 219 A HN 0.512 nan 8.150 nan 0.000 0.448 220 N N -1.034 117.603 118.700 -0.106 0.000 2.234 220 N HA 0.297 5.038 4.740 0.000 0.000 0.227 220 N C -0.641 174.462 175.510 -0.677 0.000 1.151 220 N CA -0.258 52.660 53.050 -0.219 0.000 0.865 220 N CB 0.996 39.450 38.487 -0.055 0.000 1.066 220 N HN 0.159 nan 8.380 nan 0.000 0.515 221 V N 2.602 122.007 119.914 -0.848 0.000 2.681 221 V HA -0.022 4.098 4.120 0.000 0.000 0.306 221 V C -1.758 173.937 176.094 -0.665 0.000 1.077 221 V CA -0.877 60.735 62.300 -1.147 0.000 1.224 221 V CB -0.013 31.454 31.823 -0.594 0.000 0.879 221 V HN 0.133 nan 8.190 nan 0.000 0.494 222 P HA 0.016 nan 4.420 nan 0.000 0.264 222 P C -0.219 176.924 177.300 -0.261 0.000 1.173 222 P CA 0.584 63.474 63.100 -0.350 0.000 0.761 222 P CB 0.345 31.861 31.700 -0.307 0.000 0.794 223 R N 2.223 122.605 120.500 -0.196 0.000 2.540 223 R HA 0.469 4.809 4.340 0.000 0.000 0.287 223 R C 0.047 176.265 176.300 -0.137 0.000 0.980 223 R CA -0.988 55.025 56.100 -0.146 0.000 0.966 223 R CB 0.834 31.070 30.300 -0.107 0.000 1.106 223 R HN 0.448 nan 8.270 nan 0.000 0.480 224 L N 2.043 123.196 121.223 -0.117 0.000 2.439 224 L HA 0.110 4.450 4.340 0.000 0.000 0.261 224 L C 1.465 178.302 176.870 -0.054 0.000 1.153 224 L CA -0.322 54.459 54.840 -0.098 0.000 0.808 224 L CB 1.020 43.029 42.059 -0.082 0.000 1.126 224 L HN 0.567 nan 8.230 nan 0.000 0.460 225 Q N 0.435 120.211 119.800 -0.040 0.000 2.165 225 Q HA 0.047 4.387 4.340 0.000 0.000 0.197 225 Q C 0.530 176.529 176.000 -0.000 0.000 0.952 225 Q CA 0.574 56.364 55.803 -0.022 0.000 0.848 225 Q CB 0.547 29.271 28.738 -0.023 0.000 0.931 225 Q HN 0.815 nan 8.270 nan 0.000 0.470 226 S N -0.569 115.142 115.700 0.018 0.000 2.767 226 S HA 0.516 4.986 4.470 0.000 0.000 0.300 226 S C 0.573 175.222 174.600 0.082 0.000 1.123 226 S CA -0.733 57.492 58.200 0.041 0.000 0.992 226 S CB 1.838 65.063 63.200 0.043 0.000 1.138 226 S HN 0.016 nan 8.310 nan 0.000 0.550 227 R N -0.220 120.336 120.500 0.094 0.000 2.279 227 R HA 0.267 4.607 4.340 0.000 0.000 0.195 227 R C -0.428 175.993 176.300 0.202 0.000 0.905 227 R CA 0.764 56.948 56.100 0.142 0.000 1.044 227 R CB 0.015 30.358 30.300 0.071 0.000 1.056 227 R HN 0.627 nan 8.270 nan 0.000 0.535 228 D N 0.082 120.539 120.400 0.095 0.000 2.571 228 D HA 0.222 4.862 4.640 0.000 0.000 0.239 228 D C -0.683 175.606 176.300 -0.017 0.000 1.267 228 D CA 0.104 54.032 54.000 -0.120 0.000 0.823 228 D CB 0.866 41.577 40.800 -0.149 0.000 1.056 228 D HN 0.151 nan 8.370 nan 0.000 0.494 229 Q N 0.449 120.423 119.800 0.290 0.000 2.426 229 Q HA 0.540 4.880 4.340 0.000 0.000 0.278 229 Q C -1.576 174.584 176.000 0.267 0.000 1.007 229 Q CA -0.608 55.356 55.803 0.269 0.000 0.850 229 Q CB 3.246 32.048 28.738 0.108 0.000 1.427 229 Q HN 0.080 nan 8.270 nan 0.000 0.391 230 I N 1.133 121.810 120.570 0.178 0.000 2.644 230 I HA 0.398 4.568 4.170 0.000 0.000 0.291 230 I C -0.518 175.602 176.117 0.005 0.000 1.180 230 I CA -0.276 61.021 61.300 -0.005 0.000 1.040 230 I CB 2.144 40.011 38.000 -0.222 0.000 1.255 230 I HN 0.759 nan 8.210 nan 0.000 0.422 231 T N 3.985 118.524 114.554 -0.025 0.000 2.874 231 T HA 0.359 4.709 4.350 0.000 0.000 0.281 231 T C 1.388 176.087 174.700 -0.002 0.000 0.994 231 T CA -0.679 61.418 62.100 -0.005 0.000 1.015 231 T CB 1.248 70.109 68.868 -0.012 0.000 1.028 231 T HN 0.600 nan 8.240 nan 0.000 0.523 232 L N 0.045 121.281 121.223 0.022 0.000 2.081 232 L HA -0.114 4.226 4.340 0.000 0.000 0.212 232 L C 3.156 180.043 176.870 0.028 0.000 1.080 232 L CA 1.480 56.343 54.840 0.037 0.000 0.754 232 L CB -0.476 41.610 42.059 0.046 0.000 0.893 232 L HN 0.745 nan 8.230 nan 0.000 0.433 233 R N 0.011 120.516 120.500 0.009 0.000 2.161 233 R HA -0.093 4.248 4.340 0.000 0.000 0.213 233 R C 2.003 178.250 176.300 -0.088 0.000 1.055 233 R CA 0.743 56.842 56.100 -0.002 0.000 0.996 233 R CB 0.143 30.450 30.300 0.011 0.000 0.901 233 R HN 0.432 nan 8.270 nan 0.000 0.456 234 E N 0.453 120.591 120.200 -0.103 0.000 2.047 234 E HA -0.165 4.185 4.350 0.000 0.000 0.191 234 E C 1.703 178.213 176.600 -0.151 0.000 0.987 234 E CA 1.057 57.358 56.400 -0.164 0.000 0.799 234 E CB 0.059 29.662 29.700 -0.162 0.000 0.752 234 E HN 0.367 nan 8.360 nan 0.000 0.449 235 E N 0.747 120.888 120.200 -0.099 0.000 2.169 235 E HA -0.265 4.085 4.350 0.000 0.000 0.202 235 E C 1.608 178.249 176.600 0.068 0.000 1.016 235 E CA 1.521 57.915 56.400 -0.009 0.000 0.817 235 E CB -0.139 29.617 29.700 0.094 0.000 0.736 235 E HN 0.223 nan 8.360 nan 0.000 0.462 236 D N -0.022 120.404 120.400 0.044 0.000 2.149 236 D HA -0.057 4.583 4.640 0.000 0.000 0.201 236 D C 1.754 178.096 176.300 0.070 0.000 0.972 236 D CA 0.905 54.967 54.000 0.102 0.000 0.835 236 D CB 0.094 40.988 40.800 0.156 0.000 0.966 236 D HN 0.026 nan 8.370 nan 0.000 0.476 237 K N -0.246 120.073 120.400 -0.136 0.000 2.057 237 K HA -0.048 4.272 4.320 0.000 0.000 0.206 237 K C 2.026 178.587 176.600 -0.065 0.000 1.050 237 K CA 0.568 56.710 56.287 -0.241 0.000 0.935 237 K CB -0.004 32.207 32.500 -0.482 0.000 0.715 237 K HN -0.024 nan 8.250 nan 0.000 0.439 238 V N 0.966 120.844 119.914 -0.061 0.000 2.237 238 V HA -0.264 3.856 4.120 0.000 0.000 0.245 238 V C 2.103 178.320 176.094 0.204 0.000 1.046 238 V CA 1.978 64.278 62.300 -0.000 0.000 1.007 238 V CB -0.443 31.341 31.823 -0.065 0.000 0.638 238 V HN 0.271 nan 8.190 nan 0.000 0.445 239 S N 0.600 116.462 115.700 0.271 0.000 2.359 239 S HA -0.257 4.213 4.470 0.000 0.000 0.222 239 S C 2.231 177.012 174.600 0.301 0.000 1.038 239 S CA 1.659 60.083 58.200 0.375 0.000 1.051 239 S CB -0.752 62.648 63.200 0.334 0.000 0.944 239 S HN 0.661 nan 8.310 nan 0.000 0.433 240 A N 0.507 123.459 122.820 0.220 0.000 1.940 240 A HA -0.173 4.147 4.320 0.000 0.000 0.219 240 A C 1.926 179.563 177.584 0.089 0.000 1.176 240 A CA 1.795 53.940 52.037 0.180 0.000 0.631 240 A CB -1.038 18.093 19.000 0.218 0.000 0.814 240 A HN 0.571 nan 8.150 nan 0.000 0.446 241 Y N -0.612 119.630 120.300 -0.097 0.000 2.081 241 Y HA -0.325 4.225 4.550 0.000 0.000 0.280 241 Y C 2.172 177.826 175.900 -0.411 0.000 1.163 241 Y CA 2.351 60.276 58.100 -0.292 0.000 1.135 241 Y CB -0.533 37.625 38.460 -0.504 0.000 0.970 241 Y HN 0.432 nan 8.280 nan 0.000 0.498 242 Y N -0.942 119.161 120.300 -0.329 0.000 2.314 242 Y HA -0.048 4.502 4.550 0.000 0.000 0.293 242 Y C 2.559 178.096 175.900 -0.605 0.000 1.129 242 Y CA 0.799 58.465 58.100 -0.724 0.000 1.201 242 Y CB -1.003 36.604 38.460 -1.422 0.000 0.999 242 Y HN 0.189 nan 8.280 nan 0.000 0.541 243 A N 0.348 123.099 122.820 -0.115 0.000 1.972 243 A HA -0.113 4.207 4.320 0.000 0.000 0.219 243 A C 2.536 180.128 177.584 0.014 0.000 1.169 243 A CA 1.709 53.852 52.037 0.178 0.000 0.635 243 A CB -1.396 17.765 19.000 0.269 0.000 0.810 243 A HN 0.472 nan 8.150 nan 0.000 0.446 244 G N -0.703 108.049 108.800 -0.080 0.000 2.443 244 G HA2 0.095 4.055 3.960 0.000 0.000 0.219 244 G HA3 0.095 4.055 3.960 0.000 0.000 0.219 244 G C 1.449 176.292 174.900 -0.095 0.000 1.131 244 G CA 1.099 46.156 45.100 -0.071 0.000 0.775 244 G HN 0.670 nan 8.290 nan 0.000 0.547 245 G N 1.229 109.916 108.800 -0.189 0.000 2.442 245 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 245 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 245 G C 1.738 176.605 174.900 -0.055 0.000 1.141 245 G CA 0.723 45.739 45.100 -0.140 0.000 0.763 245 G HN 0.441 nan 8.290 nan 0.000 0.554 246 L N -0.776 120.426 121.223 -0.035 0.000 2.191 246 L HA 0.014 4.354 4.340 0.000 0.000 0.212 246 L C 2.524 179.346 176.870 -0.079 0.000 1.103 246 L CA 0.394 55.228 54.840 -0.010 0.000 0.769 246 L CB -0.214 41.871 42.059 0.043 0.000 0.908 246 L HN 0.212 nan 8.230 nan 0.000 0.438 247 L N -2.517 118.591 121.223 -0.191 0.000 2.470 247 L HA 0.042 4.382 4.340 0.000 0.000 0.219 247 L C 1.176 177.907 176.870 -0.232 0.000 1.071 247 L CA 1.130 55.762 54.840 -0.346 0.000 0.850 247 L CB 0.189 41.812 42.059 -0.727 0.000 1.040 247 L HN 0.066 nan 8.230 nan 0.000 0.475 248 Y N -2.091 118.174 120.300 -0.058 0.000 2.563 248 Y HA 0.459 5.009 4.550 0.000 0.000 0.250 248 Y C 2.028 177.883 175.900 -0.075 0.000 1.126 248 Y CA -0.298 57.760 58.100 -0.069 0.000 1.231 248 Y CB -0.704 37.699 38.460 -0.094 0.000 1.288 248 Y HN 0.066 nan 8.280 nan 0.000 0.537 249 A N 0.295 123.156 122.820 0.068 0.000 1.978 249 A HA -0.051 4.269 4.320 0.000 0.000 0.220 249 A C 1.421 179.025 177.584 0.033 0.000 1.170 249 A CA 2.116 54.165 52.037 0.019 0.000 0.636 249 A CB -0.723 18.282 19.000 0.007 0.000 0.810 249 A HN 0.324 nan 8.150 nan 0.000 0.448 250 T N -6.862 107.720 114.554 0.046 0.000 2.841 250 T HA 0.553 4.903 4.350 0.000 0.000 0.296 250 T C -2.657 172.074 174.700 0.053 0.000 1.166 250 T CA -1.178 60.946 62.100 0.041 0.000 1.007 250 T CB 1.647 70.535 68.868 0.032 0.000 1.253 250 T HN -0.103 nan 8.240 nan 0.000 0.511 251 P HA 0.076 nan 4.420 nan 0.000 0.221 251 P C 1.125 178.451 177.300 0.044 0.000 1.150 251 P CA 0.848 63.974 63.100 0.044 0.000 0.800 251 P CB 0.118 31.834 31.700 0.028 0.000 0.787 252 E N -0.324 119.896 120.200 0.033 0.000 2.110 252 E HA -0.140 4.210 4.350 0.000 0.000 0.193 252 E C 2.090 178.703 176.600 0.023 0.000 0.988 252 E CA 0.813 57.228 56.400 0.025 0.000 0.804 252 E CB -0.266 29.446 29.700 0.021 0.000 0.745 252 E HN 0.223 nan 8.360 nan 0.000 0.458 253 R N 0.224 120.739 120.500 0.025 0.000 2.115 253 R HA -0.044 4.296 4.340 0.000 0.000 0.230 253 R C 2.196 178.487 176.300 -0.015 0.000 1.111 253 R CA 0.992 57.095 56.100 0.005 0.000 0.976 253 R CB -0.152 30.150 30.300 0.003 0.000 0.870 253 R HN 0.088 nan 8.270 nan 0.000 0.445 254 A N 1.021 123.847 122.820 0.010 0.000 2.119 254 A HA -0.051 4.269 4.320 0.000 0.000 0.217 254 A C 0.551 178.136 177.584 0.002 0.000 1.153 254 A CA 0.766 52.800 52.037 -0.005 0.000 0.692 254 A CB 0.047 19.094 19.000 0.078 0.000 0.799 254 A HN 0.099 nan 8.150 nan 0.000 0.458 255 E N 0.452 120.659 120.200 0.011 0.000 2.292 255 E HA 0.366 4.716 4.350 0.000 0.000 0.258 255 E C -0.129 176.474 176.600 0.004 0.000 1.115 255 E CA -0.485 55.921 56.400 0.011 0.000 0.929 255 E CB 0.342 30.052 29.700 0.017 0.000 1.161 255 E HN 0.190 nan 8.360 nan 0.000 0.453 256 S N 1.062 116.766 115.700 0.006 0.000 2.558 256 S HA -0.010 4.460 4.470 0.000 0.000 0.293 256 S C 1.677 176.279 174.600 0.004 0.000 1.292 256 S CA -0.233 57.969 58.200 0.004 0.000 1.063 256 S CB 0.208 63.411 63.200 0.006 0.000 0.831 256 S HN 0.367 nan 8.310 nan 0.000 0.499 257 L N 1.472 122.696 121.223 0.001 0.000 2.046 257 L HA -0.059 4.281 4.340 0.000 0.000 0.208 257 L C 0.604 177.477 176.870 0.005 0.000 1.077 257 L CA 1.386 56.228 54.840 0.003 0.000 0.747 257 L CB -0.525 41.535 42.059 0.001 0.000 0.896 257 L HN 0.554 nan 8.230 nan 0.000 0.432 258 L N 0.000 121.226 121.223 0.005 0.000 2.949 258 L HA 0.000 4.340 4.340 0.000 0.000 0.249 258 L CA 0.000 54.843 54.840 0.005 0.000 0.813 258 L CB 0.000 42.062 42.059 0.005 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502