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 1mxh_1_C DATA FIRST_RESID 11 DATA SEQUENCE CPAAVITGGA RRIGHSIAVR LHQQGFRVVV HYRHSEGAAQ RLVAELNAAR DATA SEQUENCE AGSAVLCKGD LSLSSSLLDC CEDIIDCSFR AFGRCDVLVN NASAYYPTPL DATA SEQUENCE LPXXXXXXXX XXXPIDAQVA ELFGSNAVAP LFLIRAFARR QXXXXXXXSR DATA SEQUENCE NLSVVNLCDA MTDLPLPGFC VYTMAKHALG GLTRAAALEL APRHIRVNAV DATA SEQUENCE APGLSLLPPA MPQETQEEYR RKVPLGQSEA SAAQIADAIA FLVSKDAGYI DATA SEQUENCE TGTTLKVDGG LILARA 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 11 C HA 0.000 nan 4.460 nan 0.000 0.325 11 C C 0.000 174.865 174.990 -0.209 0.000 1.270 11 C CA 0.000 58.897 59.018 -0.202 0.000 1.963 11 C CB 0.000 27.617 27.740 -0.205 0.000 2.134 12 P HA 0.376 nan 4.420 nan 0.000 0.269 12 P C -0.727 176.565 177.300 -0.013 0.000 1.215 12 P CA 0.332 63.349 63.100 -0.139 0.000 0.780 12 P CB 0.883 32.458 31.700 -0.209 0.000 0.898 13 A N 1.462 124.332 122.820 0.084 0.000 2.342 13 A HA 0.715 5.036 4.320 0.001 0.000 0.323 13 A C -0.527 177.133 177.584 0.126 0.000 1.125 13 A CA -0.612 51.434 52.037 0.016 0.000 0.785 13 A CB 1.256 20.231 19.000 -0.041 0.000 1.221 13 A HN 0.634 nan 8.150 nan 0.000 0.463 14 A N 1.506 124.365 122.820 0.064 0.000 2.374 14 A HA 0.752 5.073 4.320 0.001 0.000 0.317 14 A C -0.914 176.684 177.584 0.024 0.000 1.094 14 A CA -0.512 51.506 52.037 -0.032 0.000 0.765 14 A CB 1.432 20.264 19.000 -0.280 0.000 1.268 14 A HN 1.117 nan 8.150 nan 0.000 0.438 15 V N 2.081 122.002 119.914 0.012 0.000 2.459 15 V HA 0.484 4.605 4.120 0.001 0.000 0.295 15 V C -0.967 175.126 176.094 -0.003 0.000 1.029 15 V CA -0.165 62.162 62.300 0.045 0.000 0.874 15 V CB 1.304 33.167 31.823 0.066 0.000 0.985 15 V HN 0.671 nan 8.190 nan 0.000 0.438 16 I N 4.074 124.665 120.570 0.035 0.000 2.439 16 I HA 0.344 4.515 4.170 0.001 0.000 0.283 16 I C 0.504 176.674 176.117 0.088 0.000 1.023 16 I CA -0.146 61.168 61.300 0.023 0.000 1.100 16 I CB 2.152 40.162 38.000 0.017 0.000 1.238 16 I HN 0.714 nan 8.210 nan 0.000 0.445 17 T N 1.809 116.392 114.554 0.047 0.000 2.907 17 T HA 0.484 4.835 4.350 0.001 0.000 0.298 17 T C 1.136 175.967 174.700 0.219 0.000 1.017 17 T CA -0.041 62.122 62.100 0.105 0.000 1.118 17 T CB 1.238 70.023 68.868 -0.137 0.000 0.948 17 T HN 1.172 nan 8.240 nan 0.000 0.531 18 G N 1.587 110.642 108.800 0.425 0.000 2.283 18 G HA2 -0.159 3.802 3.960 0.001 0.000 0.280 18 G HA3 -0.159 3.802 3.960 0.001 0.000 0.280 18 G C 0.796 175.789 174.900 0.154 0.000 1.029 18 G CA 0.055 45.291 45.100 0.228 0.000 0.840 18 G HN 1.465 nan 8.290 nan 0.000 0.505 19 G N -0.947 107.945 108.800 0.153 0.000 3.088 19 G HA2 0.467 4.428 3.960 0.001 0.000 0.212 19 G HA3 0.467 4.428 3.960 0.001 0.000 0.212 19 G C 1.504 176.446 174.900 0.069 0.000 1.173 19 G CA 1.398 46.554 45.100 0.094 0.000 0.779 19 G HN 1.281 nan 8.290 nan 0.000 0.540 20 A N 0.395 123.272 122.820 0.095 0.000 1.929 20 A HA 0.317 4.638 4.320 0.001 0.000 0.216 20 A C 1.533 179.238 177.584 0.201 0.000 1.176 20 A CA 0.578 52.662 52.037 0.080 0.000 0.628 20 A CB 0.129 19.153 19.000 0.040 0.000 0.816 20 A HN 0.376 nan 8.150 nan 0.000 0.444 21 R N -3.320 117.285 120.500 0.176 0.000 2.855 21 R HA 0.638 4.979 4.340 0.001 0.000 0.266 21 R C 0.190 176.553 176.300 0.105 0.000 1.034 21 R CA -0.941 55.244 56.100 0.142 0.000 0.944 21 R CB 1.154 31.494 30.300 0.067 0.000 1.219 21 R HN 0.310 nan 8.270 nan 0.000 0.474 22 R N -0.353 120.159 120.500 0.020 0.000 3.853 22 R HA -0.318 4.023 4.340 0.001 0.000 0.440 22 R C 1.550 177.871 176.300 0.036 0.000 0.241 22 R CA 1.820 57.923 56.100 0.004 0.000 1.395 22 R CB -1.478 28.828 30.300 0.009 0.000 0.984 22 R HN 0.633 nan 8.270 nan 0.000 0.570 23 I N 0.275 120.862 120.570 0.029 0.000 2.252 23 I HA -0.166 4.005 4.170 0.001 0.000 0.245 23 I C 2.513 178.662 176.117 0.054 0.000 1.102 23 I CA 1.775 63.093 61.300 0.029 0.000 1.385 23 I CB -0.656 37.347 38.000 0.004 0.000 1.064 23 I HN 0.760 nan 8.210 nan 0.000 0.414 24 G N -0.047 108.793 108.800 0.065 0.000 2.422 24 G HA2 -0.307 3.654 3.960 0.001 0.000 0.218 24 G HA3 -0.307 3.654 3.960 0.001 0.000 0.218 24 G C 1.646 176.601 174.900 0.091 0.000 1.146 24 G CA 0.770 45.911 45.100 0.068 0.000 0.769 24 G HN 0.388 nan 8.290 nan 0.000 0.547 25 H N 0.910 119.988 119.070 0.014 0.000 2.321 25 H HA -0.062 4.495 4.556 0.001 0.000 0.300 25 H C 2.683 178.013 175.328 0.003 0.000 1.087 25 H CA 1.797 57.849 56.048 0.007 0.000 1.319 25 H CB -0.465 29.297 29.762 0.001 0.000 1.379 25 H HN 0.339 nan 8.280 nan 0.000 0.501 26 S N -0.263 115.585 115.700 0.247 0.000 2.383 26 S HA -0.045 4.426 4.470 0.001 0.000 0.227 26 S C 2.460 177.110 174.600 0.082 0.000 1.026 26 S CA 1.009 59.306 58.200 0.161 0.000 0.981 26 S CB -0.271 62.980 63.200 0.086 0.000 0.818 26 S HN 0.421 nan 8.310 nan 0.000 0.472 27 I N 1.541 122.142 120.570 0.051 0.000 2.202 27 I HA -0.134 4.037 4.170 0.001 0.000 0.242 27 I C 2.826 178.943 176.117 -0.001 0.000 1.091 27 I CA 1.104 62.412 61.300 0.013 0.000 1.368 27 I CB -0.589 37.406 38.000 -0.009 0.000 1.058 27 I HN 0.356 nan 8.210 nan 0.000 0.410 28 A N 0.559 123.374 122.820 -0.008 0.000 1.908 28 A HA -0.157 4.164 4.320 0.001 0.000 0.218 28 A C 2.445 180.033 177.584 0.006 0.000 1.181 28 A CA 1.832 53.855 52.037 -0.023 0.000 0.627 28 A CB -1.000 17.961 19.000 -0.066 0.000 0.818 28 A HN 0.241 nan 8.150 nan 0.000 0.445 29 V N 0.012 119.920 119.914 -0.010 0.000 2.343 29 V HA -0.231 3.890 4.120 0.001 0.000 0.247 29 V C 2.692 178.844 176.094 0.096 0.000 1.051 29 V CA 2.358 64.674 62.300 0.026 0.000 1.036 29 V CB -0.808 31.044 31.823 0.047 0.000 0.654 29 V HN 0.633 nan 8.190 nan 0.000 0.451 30 R N 0.486 121.031 120.500 0.076 0.000 2.066 30 R HA -0.063 4.278 4.340 0.001 0.000 0.232 30 R C 2.035 178.394 176.300 0.100 0.000 1.131 30 R CA 1.748 57.895 56.100 0.079 0.000 0.955 30 R CB -0.836 29.497 30.300 0.054 0.000 0.851 30 R HN 0.481 nan 8.270 nan 0.000 0.432 31 L N -0.274 120.994 121.223 0.076 0.000 2.141 31 L HA -0.163 4.178 4.340 0.001 0.000 0.209 31 L C 2.618 179.633 176.870 0.241 0.000 1.094 31 L CA 1.510 56.413 54.840 0.105 0.000 0.763 31 L CB -0.757 41.221 42.059 -0.136 0.000 0.908 31 L HN 0.425 nan 8.230 nan 0.000 0.437 32 H N 0.760 119.881 119.070 0.086 0.000 2.353 32 H HA -0.162 4.394 4.556 0.001 0.000 0.300 32 H C 2.030 177.392 175.328 0.056 0.000 1.090 32 H CA 1.649 57.737 56.048 0.066 0.000 1.327 32 H CB 0.249 30.022 29.762 0.018 0.000 1.383 32 H HN 0.444 nan 8.280 nan 0.000 0.508 33 Q N 0.080 119.977 119.800 0.161 0.000 2.226 33 Q HA -0.126 4.215 4.340 0.001 0.000 0.204 33 Q C 1.652 177.668 176.000 0.027 0.000 0.975 33 Q CA 1.006 56.864 55.803 0.091 0.000 0.866 33 Q CB 0.107 28.907 28.738 0.103 0.000 0.915 33 Q HN 0.600 nan 8.270 nan 0.000 0.440 34 Q N -1.107 118.732 119.800 0.064 0.000 2.280 34 Q HA 0.117 4.458 4.340 0.001 0.000 0.202 34 Q C 0.527 176.479 176.000 -0.080 0.000 0.903 34 Q CA 0.346 56.175 55.803 0.044 0.000 0.948 34 Q CB 0.836 29.668 28.738 0.157 0.000 1.058 34 Q HN 0.508 nan 8.270 nan 0.000 0.493 35 G N 0.198 108.911 108.800 -0.146 0.000 2.176 35 G HA2 -0.249 3.711 3.960 0.001 0.000 0.232 35 G HA3 -0.249 3.711 3.960 0.001 0.000 0.232 35 G C -0.269 174.430 174.900 -0.335 0.000 0.986 35 G CA -0.610 44.327 45.100 -0.272 0.000 0.643 35 G HN 0.264 nan 8.290 nan 0.000 0.522 36 F N 1.306 121.127 119.950 -0.214 0.000 2.410 36 F HA 0.654 5.182 4.527 0.002 0.000 0.348 36 F C 1.201 176.848 175.800 -0.255 0.000 1.106 36 F CA -0.546 57.339 58.000 -0.191 0.000 1.163 36 F CB 1.000 39.936 39.000 -0.107 0.000 1.129 36 F HN -0.065 nan 8.300 nan 0.000 0.516 37 R N 2.710 123.130 120.500 -0.132 0.000 2.205 37 R HA 0.435 4.776 4.340 0.001 0.000 0.342 37 R C -1.176 174.900 176.300 -0.373 0.000 1.058 37 R CA -0.472 55.320 56.100 -0.513 0.000 0.904 37 R CB 0.738 30.301 30.300 -1.229 0.000 1.089 37 R HN 0.464 nan 8.270 nan 0.000 0.471 38 V N 1.302 121.192 119.914 -0.041 0.000 2.370 38 V HA 0.466 4.586 4.120 0.001 0.000 0.283 38 V C 0.031 176.249 176.094 0.206 0.000 1.023 38 V CA -0.923 61.430 62.300 0.088 0.000 0.857 38 V CB 1.735 33.613 31.823 0.092 0.000 0.985 38 V HN 0.298 nan 8.190 nan 0.000 0.443 39 V N 5.936 125.992 119.914 0.237 0.000 2.455 39 V HA 0.214 4.335 4.120 0.001 0.000 0.273 39 V C 0.442 176.634 176.094 0.163 0.000 1.045 39 V CA -0.183 62.259 62.300 0.236 0.000 0.976 39 V CB 1.301 33.258 31.823 0.224 0.000 0.993 39 V HN 0.783 nan 8.190 nan 0.000 0.475 40 V N 6.047 126.053 119.914 0.154 0.000 2.304 40 V HA 0.200 4.320 4.120 0.001 0.000 0.262 40 V C 0.409 176.637 176.094 0.223 0.000 1.061 40 V CA -0.495 61.889 62.300 0.139 0.000 0.872 40 V CB 0.185 32.047 31.823 0.064 0.000 1.077 40 V HN 0.900 nan 8.190 nan 0.000 0.480 41 H N 6.082 125.234 119.070 0.137 0.000 2.562 41 H HA 0.477 5.034 4.556 0.001 0.000 0.352 41 H C -0.961 174.495 175.328 0.213 0.000 1.125 41 H CA -0.042 56.088 56.048 0.137 0.000 1.379 41 H CB 1.513 31.307 29.762 0.052 0.000 1.464 41 H HN 0.646 nan 8.280 nan 0.000 0.563 42 Y N 1.888 121.661 120.300 -0.879 0.000 2.764 42 Y HA 0.368 4.919 4.550 0.001 0.000 0.331 42 Y C 0.143 175.678 175.900 -0.609 0.000 1.280 42 Y CA -1.143 56.611 58.100 -0.576 0.000 1.065 42 Y CB 0.977 39.314 38.460 -0.204 0.000 1.319 42 Y HN 0.574 nan 8.280 nan 0.000 0.453 43 R N -0.899 119.408 120.500 -0.322 0.000 2.977 43 R HA 0.275 4.616 4.340 0.001 0.000 0.161 43 R C 0.490 176.776 176.300 -0.023 0.000 0.805 43 R CA 0.516 56.408 56.100 -0.347 0.000 1.044 43 R CB 0.205 30.301 30.300 -0.340 0.000 1.433 43 R HN 1.038 nan 8.270 nan 0.000 0.570 44 H N -0.881 118.275 119.070 0.144 0.000 2.855 44 H HA 0.325 4.881 4.556 0.001 0.000 0.259 44 H C -0.054 175.375 175.328 0.169 0.000 0.972 44 H CA -0.058 56.079 56.048 0.149 0.000 1.213 44 H CB 1.065 30.881 29.762 0.091 0.000 1.451 44 H HN 0.002 nan 8.280 nan 0.000 0.484 45 S N 2.035 117.917 115.700 0.303 0.000 3.983 45 S HA -0.039 4.432 4.470 0.001 0.000 0.194 45 S C 1.414 175.948 174.600 -0.110 0.000 1.464 45 S CA -0.115 58.153 58.200 0.112 0.000 1.021 45 S CB 0.307 63.559 63.200 0.085 0.000 1.424 45 S HN 0.362 nan 8.310 nan 0.000 0.473 46 E N 2.886 123.026 120.200 -0.101 0.000 2.051 46 E HA -0.146 4.205 4.350 0.001 0.000 0.192 46 E C 2.092 178.518 176.600 -0.289 0.000 0.991 46 E CA 1.591 57.765 56.400 -0.377 0.000 0.799 46 E CB -0.526 29.155 29.700 -0.033 0.000 0.748 46 E HN 0.623 nan 8.360 nan 0.000 0.449 47 G N 1.064 109.788 108.800 -0.127 0.000 2.491 47 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 47 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 47 G C 1.789 176.629 174.900 -0.100 0.000 1.180 47 G CA 2.118 47.164 45.100 -0.090 0.000 0.774 47 G HN 0.472 nan 8.290 nan 0.000 0.562 48 A N 1.191 123.961 122.820 -0.084 0.000 1.883 48 A HA 0.167 4.488 4.320 0.001 0.000 0.217 48 A C 2.871 180.403 177.584 -0.085 0.000 1.186 48 A CA 2.720 54.731 52.037 -0.043 0.000 0.624 48 A CB -0.998 18.006 19.000 0.006 0.000 0.822 48 A HN 0.981 nan 8.150 nan 0.000 0.444 49 A N -0.857 121.835 122.820 -0.212 0.000 1.908 49 A HA -0.251 4.070 4.320 0.001 0.000 0.218 49 A C 2.233 179.693 177.584 -0.207 0.000 1.181 49 A CA 1.953 53.831 52.037 -0.265 0.000 0.627 49 A CB -0.641 17.997 19.000 -0.602 0.000 0.818 49 A HN 0.710 nan 8.150 nan 0.000 0.445 50 Q N -0.519 119.150 119.800 -0.219 0.000 2.084 50 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 50 Q C 2.280 178.233 176.000 -0.080 0.000 0.978 50 Q CA 1.603 57.328 55.803 -0.130 0.000 0.844 50 Q CB -0.148 28.522 28.738 -0.114 0.000 0.898 50 Q HN 0.665 nan 8.270 nan 0.000 0.426 51 R N -0.063 120.397 120.500 -0.067 0.000 2.092 51 R HA -0.132 4.209 4.340 0.001 0.000 0.231 51 R C 2.397 178.675 176.300 -0.036 0.000 1.119 51 R CA 1.084 57.164 56.100 -0.034 0.000 0.970 51 R CB -0.290 30.003 30.300 -0.010 0.000 0.864 51 R HN 0.284 nan 8.270 nan 0.000 0.440 52 L N 0.588 121.775 121.223 -0.061 0.000 2.056 52 L HA -0.099 4.241 4.340 0.001 0.000 0.207 52 L C 2.013 178.805 176.870 -0.131 0.000 1.078 52 L CA 1.542 56.308 54.840 -0.124 0.000 0.749 52 L CB -0.333 41.576 42.059 -0.249 0.000 0.901 52 L HN -0.134 nan 8.230 nan 0.000 0.433 53 V N 0.266 120.122 119.914 -0.096 0.000 2.407 53 V HA -0.261 3.859 4.120 0.001 0.000 0.248 53 V C 2.817 178.882 176.094 -0.048 0.000 1.055 53 V CA 1.545 63.809 62.300 -0.061 0.000 1.049 53 V CB -1.408 30.401 31.823 -0.022 0.000 0.662 53 V HN 0.603 nan 8.190 nan 0.000 0.455 54 A N -0.339 122.456 122.820 -0.042 0.000 1.902 54 A HA -0.263 4.058 4.320 0.001 0.000 0.217 54 A C 2.315 179.879 177.584 -0.033 0.000 1.181 54 A CA 1.898 53.919 52.037 -0.025 0.000 0.623 54 A CB -0.516 18.472 19.000 -0.021 0.000 0.818 54 A HN 0.613 nan 8.150 nan 0.000 0.443 55 E N -0.027 120.143 120.200 -0.050 0.000 2.085 55 E HA -0.193 4.158 4.350 0.001 0.000 0.194 55 E C 1.959 178.501 176.600 -0.096 0.000 0.994 55 E CA 1.352 57.719 56.400 -0.055 0.000 0.801 55 E CB -0.216 29.454 29.700 -0.051 0.000 0.743 55 E HN 0.641 nan 8.360 nan 0.000 0.453 56 L N 0.375 121.490 121.223 -0.179 0.000 2.027 56 L HA -0.149 4.192 4.340 0.001 0.000 0.206 56 L C 2.335 179.147 176.870 -0.097 0.000 1.074 56 L CA 1.417 56.045 54.840 -0.352 0.000 0.745 56 L CB -0.597 41.128 42.059 -0.557 0.000 0.898 56 L HN 0.195 nan 8.230 nan 0.000 0.433 57 N N 0.017 118.708 118.700 -0.014 0.000 2.166 57 N HA -0.176 4.565 4.740 0.001 0.000 0.186 57 N C 1.926 177.466 175.510 0.052 0.000 1.019 57 N CA 1.029 54.115 53.050 0.060 0.000 0.856 57 N CB -0.154 38.364 38.487 0.052 0.000 0.993 57 N HN 0.310 nan 8.380 nan 0.000 0.426 58 A N 0.920 123.753 122.820 0.022 0.000 1.986 58 A HA -0.101 4.219 4.320 0.001 0.000 0.220 58 A C 2.196 179.804 177.584 0.039 0.000 1.171 58 A CA 1.863 53.914 52.037 0.023 0.000 0.640 58 A CB -0.638 18.367 19.000 0.008 0.000 0.811 58 A HN 0.389 nan 8.150 nan 0.000 0.451 59 A N -1.764 121.089 122.820 0.055 0.000 2.081 59 A HA 0.324 4.645 4.320 0.001 0.000 0.214 59 A C 1.118 178.769 177.584 0.112 0.000 1.158 59 A CA 0.457 52.547 52.037 0.089 0.000 0.724 59 A CB 0.124 19.200 19.000 0.126 0.000 0.826 59 A HN 0.395 nan 8.150 nan 0.000 0.463 60 R N -0.930 119.649 120.500 0.132 0.000 2.659 60 R HA 0.418 4.759 4.340 0.001 0.000 0.290 60 R C -0.738 175.626 176.300 0.106 0.000 1.253 60 R CA -0.032 56.133 56.100 0.107 0.000 1.010 60 R CB 1.456 31.816 30.300 0.099 0.000 1.236 60 R HN 0.299 nan 8.270 nan 0.000 0.413 61 A N 1.458 124.322 122.820 0.073 0.000 2.584 61 A HA 0.341 4.661 4.320 0.001 0.000 0.239 61 A C 1.333 178.974 177.584 0.096 0.000 1.043 61 A CA 1.286 53.367 52.037 0.072 0.000 0.756 61 A CB -0.259 18.772 19.000 0.052 0.000 0.963 61 A HN 1.091 nan 8.150 nan 0.000 0.511 62 G N 1.751 110.621 108.800 0.116 0.000 2.305 62 G HA2 -0.211 3.750 3.960 0.001 0.000 0.287 62 G HA3 -0.211 3.750 3.960 0.001 0.000 0.287 62 G C 0.775 175.835 174.900 0.266 0.000 1.036 62 G CA 1.158 46.360 45.100 0.169 0.000 0.887 62 G HN 2.211 nan 8.290 nan 0.000 0.505 63 S N -2.181 113.659 115.700 0.233 0.000 2.539 63 S HA 0.742 5.213 4.470 0.001 0.000 0.221 63 S C 0.792 175.558 174.600 0.277 0.000 0.987 63 S CA 0.981 59.300 58.200 0.199 0.000 0.929 63 S CB 0.889 64.204 63.200 0.191 0.000 0.832 63 S HN 1.968 nan 8.310 nan 0.000 0.492 64 A N 0.348 123.372 122.820 0.341 0.000 2.520 64 A HA 0.821 5.142 4.320 0.001 0.000 0.298 64 A C -1.102 176.636 177.584 0.256 0.000 1.051 64 A CA -0.641 51.584 52.037 0.314 0.000 0.690 64 A CB 1.864 20.936 19.000 0.121 0.000 1.281 64 A HN 0.799 nan 8.150 nan 0.000 0.402 65 V N 2.506 122.562 119.914 0.238 0.000 3.188 65 V HA 0.833 4.954 4.120 0.001 0.000 0.305 65 V C -1.491 174.672 176.094 0.115 0.000 1.232 65 V CA -0.598 61.769 62.300 0.111 0.000 1.043 65 V CB 2.256 34.076 31.823 -0.004 0.000 1.068 65 V HN 1.401 nan 8.190 nan 0.000 0.439 66 L N 2.316 123.599 121.223 0.100 0.000 2.301 66 L HA 0.989 5.329 4.340 0.001 0.000 0.264 66 L C -0.897 176.081 176.870 0.179 0.000 1.016 66 L CA -0.480 54.455 54.840 0.158 0.000 0.821 66 L CB 1.826 43.975 42.059 0.150 0.000 1.346 66 L HN 0.778 nan 8.230 nan 0.000 0.429 67 C N 1.849 121.282 119.300 0.222 0.000 2.607 67 C HA 0.436 4.897 4.460 0.001 0.000 0.350 67 C C -0.434 174.503 174.990 -0.090 0.000 1.101 67 C CA -0.641 58.447 59.018 0.117 0.000 1.282 67 C CB 1.582 29.403 27.740 0.135 0.000 1.825 67 C HN 0.987 nan 8.230 nan 0.000 0.460 68 K N 3.567 123.806 120.400 -0.268 0.000 2.172 68 K HA 0.718 5.039 4.320 0.001 0.000 0.276 68 K C -0.107 176.318 176.600 -0.292 0.000 1.013 68 K CA 0.041 55.902 56.287 -0.710 0.000 0.913 68 K CB 1.257 33.362 32.500 -0.657 0.000 1.055 68 K HN 1.055 nan 8.250 nan 0.000 0.461 69 G N 2.763 111.398 108.800 -0.275 0.000 2.717 69 G HA2 0.088 4.049 3.960 0.001 0.000 0.300 69 G HA3 0.088 4.049 3.960 0.001 0.000 0.300 69 G C -1.972 172.988 174.900 0.099 0.000 1.424 69 G CA -0.785 44.326 45.100 0.017 0.000 1.033 69 G HN 0.652 nan 8.290 nan 0.000 0.577 70 D N 1.422 121.840 120.400 0.030 0.000 2.308 70 D HA 0.335 4.975 4.640 0.001 0.000 0.251 70 D C 1.114 177.454 176.300 0.068 0.000 1.127 70 D CA -0.378 53.638 54.000 0.026 0.000 0.876 70 D CB 1.147 41.953 40.800 0.010 0.000 1.176 70 D HN 0.175 nan 8.370 nan 0.000 0.446 71 L N 2.261 123.525 121.223 0.069 0.000 2.741 71 L HA 0.215 4.556 4.340 0.001 0.000 0.237 71 L C 0.574 177.479 176.870 0.059 0.000 1.178 71 L CA -0.307 54.566 54.840 0.055 0.000 0.973 71 L CB -0.013 42.057 42.059 0.018 0.000 1.255 71 L HN 0.228 nan 8.230 nan 0.000 0.498 72 S N 0.651 116.392 115.700 0.068 0.000 2.600 72 S HA 0.343 4.814 4.470 0.001 0.000 0.265 72 S C 0.288 174.940 174.600 0.087 0.000 1.325 72 S CA -0.535 57.713 58.200 0.081 0.000 1.002 72 S CB 0.895 64.146 63.200 0.085 0.000 0.921 72 S HN 0.124 nan 8.310 nan 0.000 0.554 73 L N 2.685 123.962 121.223 0.089 0.000 2.455 73 L HA 0.329 4.670 4.340 0.001 0.000 0.272 73 L C 0.624 177.547 176.870 0.090 0.000 1.174 73 L CA 0.057 54.952 54.840 0.093 0.000 0.869 73 L CB 0.022 42.125 42.059 0.074 0.000 1.130 73 L HN 0.874 nan 8.230 nan 0.000 0.474 74 S N -0.354 115.409 115.700 0.104 0.000 2.643 74 S HA 0.154 4.624 4.470 0.001 0.000 0.266 74 S C 0.399 175.048 174.600 0.082 0.000 1.130 74 S CA -0.202 58.046 58.200 0.080 0.000 0.817 74 S CB 1.024 64.264 63.200 0.067 0.000 1.107 74 S HN 0.555 nan 8.310 nan 0.000 0.471 75 S N 0.710 116.442 115.700 0.053 0.000 2.447 75 S HA 0.004 4.475 4.470 0.001 0.000 0.233 75 S C 1.412 176.028 174.600 0.026 0.000 1.006 75 S CA 1.220 59.442 58.200 0.036 0.000 0.957 75 S CB -0.727 62.486 63.200 0.022 0.000 0.773 75 S HN 0.695 nan 8.310 nan 0.000 0.507 76 S N 1.383 117.105 115.700 0.036 0.000 2.486 76 S HA 0.235 4.706 4.470 0.001 0.000 0.220 76 S C 1.505 176.129 174.600 0.040 0.000 1.011 76 S CA 0.220 58.436 58.200 0.027 0.000 0.921 76 S CB -0.358 62.860 63.200 0.029 0.000 0.785 76 S HN 0.362 nan 8.310 nan 0.000 0.517 77 L N 2.626 123.902 121.223 0.088 0.000 2.010 77 L HA -0.146 4.195 4.340 0.001 0.000 0.219 77 L C 1.984 178.931 176.870 0.127 0.000 1.077 77 L CA 1.731 56.665 54.840 0.158 0.000 0.773 77 L CB -0.776 41.450 42.059 0.278 0.000 0.892 77 L HN 0.327 nan 8.230 nan 0.000 0.436 78 L N -0.983 120.209 121.223 -0.052 0.000 1.990 78 L HA -0.293 4.048 4.340 0.001 0.000 0.213 78 L C 2.267 179.033 176.870 -0.173 0.000 1.072 78 L CA 2.164 56.762 54.840 -0.403 0.000 0.755 78 L CB -0.619 41.100 42.059 -0.566 0.000 0.889 78 L HN 0.429 nan 8.230 nan 0.000 0.432 79 D N -0.897 119.445 120.400 -0.095 0.000 2.117 79 D HA -0.217 4.424 4.640 0.001 0.000 0.198 79 D C 2.161 178.456 176.300 -0.009 0.000 0.982 79 D CA 1.481 55.450 54.000 -0.050 0.000 0.828 79 D CB -0.484 40.295 40.800 -0.034 0.000 0.967 79 D HN 0.502 nan 8.370 nan 0.000 0.464 80 C N 0.751 120.059 119.300 0.015 0.000 2.413 80 C HA -0.199 4.262 4.460 0.001 0.000 0.277 80 C C 3.144 178.163 174.990 0.049 0.000 1.228 80 C CA 0.834 59.874 59.018 0.037 0.000 1.731 80 C CB -1.156 26.616 27.740 0.052 0.000 2.042 80 C HN 0.414 nan 8.230 nan 0.000 0.468 81 C N 0.535 119.876 119.300 0.067 0.000 2.413 81 C HA -0.081 4.380 4.460 0.001 0.000 0.277 81 C C 2.638 177.673 174.990 0.074 0.000 1.265 81 C CA 1.077 60.146 59.018 0.084 0.000 1.752 81 C CB -1.352 26.492 27.740 0.173 0.000 1.998 81 C HN 0.649 nan 8.230 nan 0.000 0.489 82 E N 1.010 121.236 120.200 0.042 0.000 2.077 82 E HA -0.161 4.189 4.350 0.001 0.000 0.193 82 E C 1.638 178.275 176.600 0.062 0.000 0.989 82 E CA 1.313 57.737 56.400 0.040 0.000 0.800 82 E CB -0.477 29.220 29.700 -0.006 0.000 0.746 82 E HN 0.648 nan 8.360 nan 0.000 0.452 83 D N 0.411 120.841 120.400 0.050 0.000 2.178 83 D HA -0.078 4.563 4.640 0.001 0.000 0.202 83 D C 2.125 178.474 176.300 0.082 0.000 0.974 83 D CA 0.455 54.490 54.000 0.058 0.000 0.841 83 D CB -0.203 40.622 40.800 0.041 0.000 0.953 83 D HN 0.227 nan 8.370 nan 0.000 0.478 84 I N 0.842 121.462 120.570 0.084 0.000 2.226 84 I HA -0.223 3.947 4.170 0.001 0.000 0.245 84 I C 2.132 178.323 176.117 0.125 0.000 1.100 84 I CA 0.641 61.997 61.300 0.094 0.000 1.374 84 I CB -0.040 37.991 38.000 0.052 0.000 1.057 84 I HN -0.030 nan 8.210 nan 0.000 0.413 85 I N 0.439 121.103 120.570 0.157 0.000 2.353 85 I HA -0.259 3.912 4.170 0.001 0.000 0.248 85 I C 2.190 178.495 176.117 0.314 0.000 1.119 85 I CA 1.610 63.055 61.300 0.242 0.000 1.417 85 I CB -1.332 36.843 38.000 0.291 0.000 1.078 85 I HN 0.279 nan 8.210 nan 0.000 0.421 86 D N 0.150 120.697 120.400 0.245 0.000 2.149 86 D HA -0.225 4.416 4.640 0.001 0.000 0.198 86 D C 2.479 178.900 176.300 0.201 0.000 0.990 86 D CA 1.201 55.346 54.000 0.242 0.000 0.839 86 D CB 0.097 40.965 40.800 0.113 0.000 0.948 86 D HN 0.325 nan 8.370 nan 0.000 0.460 87 C N -0.564 118.812 119.300 0.126 0.000 2.413 87 C HA -0.139 4.322 4.460 0.001 0.000 0.276 87 C C 2.894 177.887 174.990 0.005 0.000 1.248 87 C CA 1.630 60.682 59.018 0.056 0.000 1.742 87 C CB -1.460 26.316 27.740 0.059 0.000 2.017 87 C HN 0.407 nan 8.230 nan 0.000 0.481 88 S N -1.010 114.715 115.700 0.043 0.000 2.382 88 S HA -0.100 4.370 4.470 0.001 0.000 0.228 88 S C 1.498 176.035 174.600 -0.106 0.000 1.027 88 S CA 1.584 59.782 58.200 -0.003 0.000 0.991 88 S CB -0.494 62.686 63.200 -0.033 0.000 0.823 88 S HN 0.644 nan 8.310 nan 0.000 0.469 89 F N 1.423 121.403 119.950 0.050 0.000 2.367 89 F HA 0.216 4.744 4.527 0.001 0.000 0.298 89 F C 2.439 178.230 175.800 -0.015 0.000 1.094 89 F CA 0.633 58.650 58.000 0.029 0.000 1.409 89 F CB -0.130 38.877 39.000 0.013 0.000 1.064 89 F HN 0.110 nan 8.300 nan 0.000 0.528 90 R N -0.397 120.162 120.500 0.098 0.000 2.100 90 R HA 0.092 4.433 4.340 0.001 0.000 0.220 90 R C 2.227 178.461 176.300 -0.109 0.000 1.091 90 R CA 1.093 57.198 56.100 0.008 0.000 0.986 90 R CB -0.488 29.810 30.300 -0.003 0.000 0.888 90 R HN 0.185 nan 8.270 nan 0.000 0.444 91 A N -0.379 122.260 122.820 -0.301 0.000 2.095 91 A HA 0.107 4.428 4.320 0.001 0.000 0.212 91 A C 0.874 178.039 177.584 -0.698 0.000 1.162 91 A CA 0.592 52.261 52.037 -0.614 0.000 0.753 91 A CB 0.239 18.629 19.000 -1.016 0.000 0.840 91 A HN 0.238 nan 8.150 nan 0.000 0.468 92 F N -1.932 118.026 119.950 0.013 0.000 2.856 92 F HA 0.384 4.911 4.527 0.001 0.000 0.338 92 F C 1.586 177.386 175.800 -0.001 0.000 1.100 92 F CA -0.362 57.636 58.000 -0.004 0.000 1.150 92 F CB -0.083 38.901 39.000 -0.026 0.000 1.101 92 F HN 0.236 nan 8.300 nan 0.000 0.548 93 G N 1.971 110.860 108.800 0.149 0.000 2.203 93 G HA2 -0.297 3.664 3.960 0.001 0.000 0.263 93 G HA3 -0.297 3.664 3.960 0.001 0.000 0.263 93 G C 0.262 175.288 174.900 0.210 0.000 1.012 93 G CA 0.621 45.837 45.100 0.194 0.000 0.749 93 G HN 0.645 nan 8.290 nan 0.000 0.512 94 R N -2.876 117.593 120.500 -0.050 0.000 2.774 94 R HA 0.621 4.962 4.340 0.001 0.000 0.279 94 R C -1.551 174.360 176.300 -0.649 0.000 1.022 94 R CA -0.509 55.419 56.100 -0.286 0.000 0.855 94 R CB 0.569 30.860 30.300 -0.015 0.000 1.279 94 R HN 0.821 nan 8.270 nan 0.000 0.485 95 C N 1.619 120.565 119.300 -0.591 0.000 2.727 95 C HA 0.416 4.877 4.460 0.001 0.000 0.369 95 C C -0.640 174.364 174.990 0.024 0.000 1.067 95 C CA -0.320 58.520 59.018 -0.298 0.000 1.273 95 C CB 0.763 28.221 27.740 -0.470 0.000 1.778 95 C HN 1.012 nan 8.230 nan 0.000 0.467 96 D N 2.266 122.784 120.400 0.196 0.000 2.388 96 D HA 0.254 4.895 4.640 0.001 0.000 0.208 96 D C 0.030 176.558 176.300 0.380 0.000 1.035 96 D CA 0.570 54.752 54.000 0.302 0.000 0.875 96 D CB 0.643 41.599 40.800 0.260 0.000 0.984 96 D HN 0.362 nan 8.370 nan 0.000 0.508 97 V N 1.238 121.287 119.914 0.225 0.000 2.760 97 V HA 0.440 4.561 4.120 0.001 0.000 0.309 97 V C -1.547 174.444 176.094 -0.172 0.000 1.077 97 V CA -1.002 61.259 62.300 -0.064 0.000 0.910 97 V CB 2.721 34.381 31.823 -0.271 0.000 1.008 97 V HN -0.055 nan 8.190 nan 0.000 0.424 98 L N 5.999 126.985 121.223 -0.395 0.000 2.376 98 L HA 0.779 5.120 4.340 0.001 0.000 0.275 98 L C -0.948 175.763 176.870 -0.264 0.000 0.987 98 L CA -0.151 54.477 54.840 -0.353 0.000 0.828 98 L CB 1.937 43.645 42.059 -0.584 0.000 1.249 98 L HN 0.415 nan 8.230 nan 0.000 0.409 99 V N 4.818 124.627 119.914 -0.176 0.000 2.326 99 V HA 0.374 4.495 4.120 0.001 0.000 0.281 99 V C 0.030 176.060 176.094 -0.107 0.000 1.015 99 V CA -0.520 61.696 62.300 -0.140 0.000 0.823 99 V CB 1.082 32.836 31.823 -0.116 0.000 1.009 99 V HN 0.784 nan 8.190 nan 0.000 0.436 100 N N 4.214 122.846 118.700 -0.113 0.000 2.895 100 N HA 0.098 4.839 4.740 0.001 0.000 0.277 100 N C 1.192 176.660 175.510 -0.070 0.000 1.185 100 N CA -0.203 52.789 53.050 -0.096 0.000 1.106 100 N CB 0.160 38.583 38.487 -0.107 0.000 1.422 100 N HN 0.673 nan 8.380 nan 0.000 0.521 101 N N 1.616 120.289 118.700 -0.044 0.000 2.432 101 N HA 0.015 4.755 4.740 0.001 0.000 0.174 101 N C 0.215 175.730 175.510 0.009 0.000 1.037 101 N CA -0.019 53.020 53.050 -0.018 0.000 0.892 101 N CB 0.268 38.754 38.487 -0.002 0.000 1.049 101 N HN 0.340 nan 8.380 nan 0.000 0.442 102 A N 0.995 123.830 122.820 0.026 0.000 2.587 102 A HA 0.279 4.600 4.320 0.001 0.000 0.235 102 A C 0.056 177.667 177.584 0.044 0.000 1.044 102 A CA 0.558 52.633 52.037 0.063 0.000 0.754 102 A CB -0.055 18.994 19.000 0.081 0.000 0.968 102 A HN 0.358 nan 8.150 nan 0.000 0.509 103 S N 1.191 116.936 115.700 0.075 0.000 2.584 103 S HA 0.585 5.055 4.470 0.001 0.000 0.280 103 S C -0.576 174.110 174.600 0.143 0.000 1.162 103 S CA 0.029 58.284 58.200 0.091 0.000 0.951 103 S CB 0.741 63.996 63.200 0.092 0.000 1.108 103 S HN 2.097 nan 8.310 nan 0.000 0.464 104 A N 3.320 126.229 122.820 0.149 0.000 2.316 104 A HA 0.779 5.100 4.320 0.001 0.000 0.284 104 A C -1.119 176.591 177.584 0.210 0.000 1.115 104 A CA -0.385 51.757 52.037 0.175 0.000 0.812 104 A CB 0.521 19.601 19.000 0.135 0.000 1.064 104 A HN 1.436 nan 8.150 nan 0.000 0.489 105 Y N 2.501 122.806 120.300 0.009 0.000 2.298 105 Y HA 0.519 5.069 4.550 0.001 0.000 0.322 105 Y C -1.622 174.329 175.900 0.085 0.000 1.138 105 Y CA -1.064 56.970 58.100 -0.110 0.000 1.127 105 Y CB 1.054 39.383 38.460 -0.219 0.000 1.178 105 Y HN 0.916 nan 8.280 nan 0.000 0.428 106 Y N 4.452 124.596 120.300 -0.260 0.000 2.662 106 Y HA 0.732 5.283 4.550 0.001 0.000 0.334 106 Y C -3.313 172.164 175.900 -0.705 0.000 1.185 106 Y CA -2.965 54.909 58.100 -0.377 0.000 1.074 106 Y CB 0.635 38.984 38.460 -0.185 0.000 1.330 106 Y HN 0.334 nan 8.280 nan 0.000 0.458 107 P HA 0.218 nan 4.420 nan 0.000 0.271 107 P C -0.304 176.821 177.300 -0.291 0.000 1.218 107 P CA 0.031 62.552 63.100 -0.964 0.000 0.780 107 P CB 1.289 32.498 31.700 -0.817 0.000 0.901 108 T N -1.599 112.806 114.554 -0.247 0.000 3.631 108 T HA 0.295 4.646 4.350 0.001 0.000 0.256 108 T C -2.475 172.191 174.700 -0.058 0.000 1.187 108 T CA -1.731 60.330 62.100 -0.065 0.000 1.667 108 T CB -0.063 68.809 68.868 0.006 0.000 0.804 108 T HN 0.249 nan 8.240 nan 0.000 0.639 109 P HA 0.176 nan 4.420 nan 0.000 0.265 109 P C 1.014 178.310 177.300 -0.007 0.000 1.193 109 P CA -0.443 62.636 63.100 -0.035 0.000 0.765 109 P CB 1.339 33.016 31.700 -0.039 0.000 0.823 110 L N 1.353 122.580 121.223 0.007 0.000 2.156 110 L HA -0.014 4.327 4.340 0.001 0.000 0.208 110 L C 1.064 177.938 176.870 0.007 0.000 1.095 110 L CA 0.923 55.770 54.840 0.012 0.000 0.770 110 L CB -0.292 41.778 42.059 0.019 0.000 0.914 110 L HN 0.334 nan 8.230 nan 0.000 0.439 111 L N -0.288 120.938 121.223 0.006 0.000 2.329 111 L HA 0.450 4.791 4.340 0.001 0.000 0.279 111 L C -1.638 175.232 176.870 -0.001 0.000 1.014 111 L CA -1.590 53.253 54.840 0.004 0.000 0.814 111 L CB 0.447 42.510 42.059 0.007 0.000 1.257 111 L HN -0.116 nan 8.230 nan 0.000 0.424 125 I N 2.671 123.260 120.570 0.032 0.000 2.091 125 I HA -0.305 3.866 4.170 0.001 0.000 0.239 125 I C 1.596 177.743 176.117 0.051 0.000 1.061 125 I CA 2.850 64.177 61.300 0.045 0.000 1.317 125 I CB -0.211 37.805 38.000 0.027 0.000 1.031 125 I HN 0.582 nan 8.210 nan 0.000 0.401 126 D N 0.773 121.191 120.400 0.029 0.000 2.263 126 D HA -0.144 4.497 4.640 0.001 0.000 0.208 126 D C 1.936 178.264 176.300 0.045 0.000 0.971 126 D CA 1.282 55.294 54.000 0.021 0.000 0.867 126 D CB -0.740 40.062 40.800 0.003 0.000 0.929 126 D HN 0.451 nan 8.370 nan 0.000 0.492 127 A N 0.114 122.969 122.820 0.058 0.000 2.014 127 A HA -0.133 4.187 4.320 0.001 0.000 0.218 127 A C 2.165 179.826 177.584 0.129 0.000 1.163 127 A CA 0.973 53.056 52.037 0.077 0.000 0.652 127 A CB -0.448 18.589 19.000 0.061 0.000 0.808 127 A HN 0.232 nan 8.150 nan 0.000 0.449 128 Q N -0.575 119.317 119.800 0.153 0.000 2.083 128 Q HA -0.058 4.283 4.340 0.001 0.000 0.198 128 Q C 2.050 178.171 176.000 0.203 0.000 0.969 128 Q CA 1.365 57.325 55.803 0.262 0.000 0.838 128 Q CB -0.249 28.666 28.738 0.294 0.000 0.900 128 Q HN 0.453 nan 8.270 nan 0.000 0.436 129 V N 1.186 121.189 119.914 0.150 0.000 2.407 129 V HA -0.291 3.829 4.120 0.001 0.000 0.248 129 V C 2.255 178.452 176.094 0.173 0.000 1.055 129 V CA 1.865 64.260 62.300 0.159 0.000 1.049 129 V CB -0.891 30.937 31.823 0.009 0.000 0.662 129 V HN 0.395 nan 8.190 nan 0.000 0.455 130 A N -0.416 122.475 122.820 0.118 0.000 1.933 130 A HA -0.264 4.057 4.320 0.001 0.000 0.218 130 A C 2.287 179.955 177.584 0.139 0.000 1.175 130 A CA 2.014 54.117 52.037 0.111 0.000 0.628 130 A CB -0.400 18.651 19.000 0.084 0.000 0.814 130 A HN 0.647 nan 8.150 nan 0.000 0.444 131 E N -0.436 119.861 120.200 0.161 0.000 2.122 131 E HA -0.023 4.328 4.350 0.001 0.000 0.190 131 E C 1.896 178.570 176.600 0.124 0.000 0.977 131 E CA 0.515 57.013 56.400 0.163 0.000 0.820 131 E CB -0.136 29.711 29.700 0.244 0.000 0.770 131 E HN 0.594 nan 8.360 nan 0.000 0.462 132 L N -0.301 120.985 121.223 0.106 0.000 2.044 132 L HA -0.063 4.278 4.340 0.001 0.000 0.205 132 L C 2.160 179.027 176.870 -0.005 0.000 1.075 132 L CA 0.817 55.667 54.840 0.017 0.000 0.747 132 L CB -0.279 41.769 42.059 -0.020 0.000 0.903 132 L HN 0.179 nan 8.230 nan 0.000 0.435 133 F N 0.019 119.955 119.950 -0.024 0.000 2.293 133 F HA -0.024 4.503 4.527 0.001 0.000 0.297 133 F C 2.361 178.123 175.800 -0.062 0.000 1.089 133 F CA 1.138 59.110 58.000 -0.046 0.000 1.377 133 F CB -0.802 38.172 39.000 -0.043 0.000 1.051 133 F HN -0.017 nan 8.300 nan 0.000 0.511 134 G N -0.309 108.570 108.800 0.132 0.000 2.484 134 G HA2 -0.280 3.680 3.960 0.001 0.000 0.215 134 G HA3 -0.280 3.680 3.960 0.001 0.000 0.215 134 G C 1.838 176.735 174.900 -0.006 0.000 1.219 134 G CA 1.209 46.337 45.100 0.047 0.000 0.791 134 G HN 0.411 nan 8.290 nan 0.000 0.550 135 S N 0.875 116.582 115.700 0.011 0.000 2.368 135 S HA -0.116 4.355 4.470 0.001 0.000 0.225 135 S C 2.000 176.571 174.600 -0.048 0.000 1.030 135 S CA 1.522 59.719 58.200 -0.005 0.000 0.999 135 S CB -0.381 62.841 63.200 0.037 0.000 0.844 135 S HN 0.369 nan 8.310 nan 0.000 0.459 136 N N 1.313 119.961 118.700 -0.086 0.000 2.415 136 N HA 0.303 5.044 4.740 0.001 0.000 0.176 136 N C 1.357 176.756 175.510 -0.184 0.000 1.042 136 N CA 1.066 54.028 53.050 -0.148 0.000 0.902 136 N CB 0.257 38.608 38.487 -0.226 0.000 0.986 136 N HN 0.646 nan 8.380 nan 0.000 0.447 137 A N -0.356 122.359 122.820 -0.175 0.000 1.786 137 A HA 0.185 4.506 4.320 0.001 0.000 0.208 137 A C 1.999 179.488 177.584 -0.159 0.000 1.787 137 A CA 0.011 51.951 52.037 -0.162 0.000 1.125 137 A CB -0.186 18.707 19.000 -0.180 0.000 1.082 137 A HN -0.038 nan 8.150 nan 0.000 0.534 138 V N 1.074 120.890 119.914 -0.163 0.000 2.358 138 V HA -0.155 3.966 4.120 0.001 0.000 0.246 138 V C 3.004 178.794 176.094 -0.507 0.000 1.047 138 V CA 2.180 64.257 62.300 -0.371 0.000 1.035 138 V CB -1.175 30.442 31.823 -0.344 0.000 0.658 138 V HN 0.587 nan 8.190 nan 0.000 0.452 139 A N 0.577 123.249 122.820 -0.247 0.000 1.877 139 A HA -0.114 4.207 4.320 0.001 0.000 0.216 139 A C 0.583 178.114 177.584 -0.088 0.000 1.186 139 A CA 2.009 53.979 52.037 -0.112 0.000 0.620 139 A CB -1.915 17.055 19.000 -0.050 0.000 0.822 139 A HN 0.514 nan 8.150 nan 0.000 0.443 140 P HA -0.174 nan 4.420 nan 0.000 0.216 140 P C 1.711 178.972 177.300 -0.064 0.000 1.153 140 P CA 1.190 64.237 63.100 -0.089 0.000 0.858 140 P CB -0.096 31.539 31.700 -0.107 0.000 0.789 141 L N -1.536 119.619 121.223 -0.114 0.000 1.994 141 L HA -0.153 4.188 4.340 0.001 0.000 0.208 141 L C 2.087 179.009 176.870 0.086 0.000 1.071 141 L CA 2.109 56.907 54.840 -0.070 0.000 0.745 141 L CB -1.514 40.438 42.059 -0.178 0.000 0.892 141 L HN -0.157 nan 8.230 nan 0.000 0.431 142 F N -0.340 119.617 119.950 0.012 0.000 2.216 142 F HA -0.135 4.393 4.527 0.002 0.000 0.300 142 F C 2.334 178.153 175.800 0.031 0.000 1.085 142 F CA 1.018 59.030 58.000 0.020 0.000 1.326 142 F CB -1.191 37.819 39.000 0.016 0.000 1.027 142 F HN 0.099 nan 8.300 nan 0.000 0.497 143 L N -0.666 120.675 121.223 0.196 0.000 2.056 143 L HA -0.187 4.153 4.340 0.001 0.000 0.207 143 L C 2.426 179.385 176.870 0.148 0.000 1.078 143 L CA 1.097 56.017 54.840 0.132 0.000 0.749 143 L CB -0.592 41.491 42.059 0.040 0.000 0.901 143 L HN 0.045 nan 8.230 nan 0.000 0.433 144 I N -0.581 120.046 120.570 0.096 0.000 2.315 144 I HA -0.289 3.882 4.170 0.001 0.000 0.248 144 I C 2.818 179.050 176.117 0.192 0.000 1.117 144 I CA 1.054 62.415 61.300 0.102 0.000 1.404 144 I CB -0.276 37.739 38.000 0.026 0.000 1.071 144 I HN 0.236 nan 8.210 nan 0.000 0.419 145 R N 1.111 121.713 120.500 0.169 0.000 2.070 145 R HA -0.189 4.152 4.340 0.001 0.000 0.233 145 R C 2.416 178.805 176.300 0.148 0.000 1.137 145 R CA 1.772 57.965 56.100 0.154 0.000 0.945 145 R CB -0.276 30.126 30.300 0.170 0.000 0.845 145 R HN 0.347 nan 8.270 nan 0.000 0.430 146 A N 0.397 123.313 122.820 0.161 0.000 1.877 146 A HA -0.202 4.119 4.320 0.001 0.000 0.216 146 A C 2.033 179.727 177.584 0.183 0.000 1.186 146 A CA 1.419 53.537 52.037 0.135 0.000 0.620 146 A CB -0.906 18.175 19.000 0.135 0.000 0.822 146 A HN 0.535 nan 8.150 nan 0.000 0.443 147 F N 1.114 121.129 119.950 0.109 0.000 2.065 147 F HA -0.206 4.322 4.527 0.002 0.000 0.298 147 F C 2.518 178.395 175.800 0.128 0.000 1.112 147 F CA 1.786 59.873 58.000 0.144 0.000 1.212 147 F CB -0.454 38.606 39.000 0.100 0.000 0.975 147 F HN 0.247 nan 8.300 nan 0.000 0.476 148 A N 0.458 123.445 122.820 0.278 0.000 1.933 148 A HA -0.164 4.157 4.320 0.001 0.000 0.218 148 A C 2.276 179.870 177.584 0.016 0.000 1.175 148 A CA 1.595 53.715 52.037 0.137 0.000 0.628 148 A CB -0.700 18.408 19.000 0.180 0.000 0.814 148 A HN 0.499 nan 8.150 nan 0.000 0.444 149 R N -0.723 119.789 120.500 0.021 0.000 2.148 149 R HA -0.000 4.341 4.340 0.001 0.000 0.227 149 R C 1.788 178.036 176.300 -0.087 0.000 1.103 149 R CA 1.035 57.121 56.100 -0.023 0.000 0.983 149 R CB -0.164 30.128 30.300 -0.014 0.000 0.874 149 R HN 0.435 nan 8.270 nan 0.000 0.451 150 R N 0.272 120.695 120.500 -0.128 0.000 2.310 150 R HA 0.071 4.412 4.340 0.001 0.000 0.202 150 R C 0.431 176.599 176.300 -0.220 0.000 0.933 150 R CA 0.178 56.114 56.100 -0.273 0.000 1.054 150 R CB 0.267 30.296 30.300 -0.452 0.000 0.985 150 R HN 0.164 nan 8.270 nan 0.000 0.489 160 R N 1.071 121.554 120.500 -0.029 0.000 3.310 160 R HA 0.658 4.998 4.340 0.001 0.000 0.214 160 R C -1.071 175.239 176.300 0.017 0.000 1.680 160 R CA -0.617 55.481 56.100 -0.004 0.000 0.927 160 R CB -0.168 30.141 30.300 0.014 0.000 2.186 160 R HN 0.527 nan 8.270 nan 0.000 0.538 161 N N 0.536 119.267 118.700 0.052 0.000 2.690 161 N HA 0.279 5.020 4.740 0.001 0.000 0.255 161 N C -1.452 174.132 175.510 0.124 0.000 1.195 161 N CA -0.315 52.780 53.050 0.075 0.000 0.790 161 N CB 0.446 38.974 38.487 0.070 0.000 1.216 161 N HN 0.489 nan 8.380 nan 0.000 0.528 162 L N 1.605 122.911 121.223 0.139 0.000 2.326 162 L HA 0.574 4.915 4.340 0.001 0.000 0.278 162 L C 0.478 177.438 176.870 0.150 0.000 1.092 162 L CA -0.396 54.573 54.840 0.215 0.000 0.810 162 L CB 1.176 43.395 42.059 0.268 0.000 1.153 162 L HN 0.568 nan 8.230 nan 0.000 0.439 163 S N 2.054 117.811 115.700 0.095 0.000 2.567 163 S HA 0.728 5.199 4.470 0.001 0.000 0.270 163 S C -1.191 173.292 174.600 -0.195 0.000 1.152 163 S CA -0.822 57.356 58.200 -0.037 0.000 0.835 163 S CB 1.905 65.074 63.200 -0.053 0.000 1.115 163 S HN 0.186 nan 8.310 nan 0.000 0.459 164 V N 1.348 121.134 119.914 -0.213 0.000 2.769 164 V HA 0.798 4.919 4.120 0.001 0.000 0.312 164 V C -0.858 175.124 176.094 -0.186 0.000 1.061 164 V CA -0.641 61.489 62.300 -0.284 0.000 0.931 164 V CB 1.850 33.497 31.823 -0.292 0.000 1.010 164 V HN 0.895 nan 8.190 nan 0.000 0.433 165 V N 3.632 123.439 119.914 -0.179 0.000 2.525 165 V HA 0.487 4.608 4.120 0.001 0.000 0.299 165 V C -0.630 175.392 176.094 -0.120 0.000 1.034 165 V CA -0.848 61.374 62.300 -0.131 0.000 0.863 165 V CB 1.981 33.734 31.823 -0.117 0.000 0.999 165 V HN 0.866 nan 8.190 nan 0.000 0.423 166 N N 4.248 122.886 118.700 -0.104 0.000 2.456 166 N HA 0.460 5.201 4.740 0.001 0.000 0.288 166 N C -0.927 174.532 175.510 -0.085 0.000 1.059 166 N CA -0.597 52.394 53.050 -0.099 0.000 0.946 166 N CB 2.262 40.688 38.487 -0.102 0.000 1.150 166 N HN 0.390 nan 8.380 nan 0.000 0.479 167 L N 2.118 123.294 121.223 -0.078 0.000 2.278 167 L HA 0.276 4.617 4.340 0.001 0.000 0.287 167 L C 0.696 177.517 176.870 -0.082 0.000 1.072 167 L CA -0.129 54.671 54.840 -0.067 0.000 0.819 167 L CB 0.109 42.137 42.059 -0.051 0.000 1.176 167 L HN 0.555 nan 8.230 nan 0.000 0.435 168 C N 2.538 121.787 119.300 -0.086 0.000 2.446 168 C HA 0.528 4.989 4.460 0.001 0.000 0.386 168 C C 0.340 175.273 174.990 -0.094 0.000 2.622 168 C CA -0.379 58.572 59.018 -0.110 0.000 1.823 168 C CB 1.843 29.512 27.740 -0.118 0.000 2.233 168 C HN 0.805 nan 8.230 nan 0.000 0.404 169 D N -1.062 119.275 120.400 -0.106 0.000 2.470 169 D HA 0.375 5.016 4.640 0.001 0.000 0.233 169 D C 0.281 176.535 176.300 -0.076 0.000 1.372 169 D CA -0.076 53.882 54.000 -0.070 0.000 0.994 169 D CB 1.416 42.205 40.800 -0.018 0.000 1.377 169 D HN 0.543 nan 8.370 nan 0.000 0.586 170 A N 4.104 126.888 122.820 -0.060 0.000 1.978 170 A HA -0.165 4.155 4.320 0.001 0.000 0.220 170 A C 1.801 179.363 177.584 -0.036 0.000 1.170 170 A CA 1.115 53.121 52.037 -0.051 0.000 0.636 170 A CB -0.277 18.700 19.000 -0.038 0.000 0.810 170 A HN 0.604 nan 8.150 nan 0.000 0.448 171 M N 0.427 120.015 119.600 -0.020 0.000 2.619 171 M HA -0.039 4.442 4.480 0.001 0.000 0.251 171 M C 1.907 178.227 176.300 0.034 0.000 1.106 171 M CA 1.541 56.845 55.300 0.006 0.000 1.086 171 M CB -1.649 30.957 32.600 0.010 0.000 1.465 171 M HN 0.654 nan 8.290 nan 0.000 0.506 172 T N -2.482 112.084 114.554 0.020 0.000 3.139 172 T HA -0.108 4.243 4.350 0.001 0.000 0.267 172 T C 1.135 175.916 174.700 0.136 0.000 1.164 172 T CA 0.940 63.082 62.100 0.070 0.000 1.075 172 T CB -0.265 68.575 68.868 -0.047 0.000 0.904 172 T HN 0.253 nan 8.240 nan 0.000 0.540 173 D N 0.963 121.402 120.400 0.064 0.000 2.323 173 D HA 0.142 4.783 4.640 0.001 0.000 0.209 173 D C 0.567 176.919 176.300 0.087 0.000 0.973 173 D CA 0.481 54.535 54.000 0.090 0.000 0.874 173 D CB 0.216 41.037 40.800 0.036 0.000 0.930 173 D HN 0.450 nan 8.370 nan 0.000 0.521 174 L N 1.972 123.239 121.223 0.074 0.000 2.599 174 L HA 0.299 4.640 4.340 0.001 0.000 0.241 174 L C -2.393 174.527 176.870 0.083 0.000 1.207 174 L CA -1.651 53.227 54.840 0.063 0.000 0.987 174 L CB 1.187 43.271 42.059 0.042 0.000 1.318 174 L HN -0.369 nan 8.230 nan 0.000 0.458 175 P HA -0.145 nan 4.420 nan 0.000 0.252 175 P C -0.184 177.193 177.300 0.128 0.000 1.147 175 P CA -0.004 63.175 63.100 0.133 0.000 0.779 175 P CB 0.204 31.972 31.700 0.113 0.000 0.733 176 L N 7.955 129.260 121.223 0.137 0.000 2.500 176 L HA 0.203 4.543 4.340 0.001 0.000 0.272 176 L C -2.043 174.965 176.870 0.231 0.000 1.149 176 L CA -1.649 53.259 54.840 0.113 0.000 0.897 176 L CB -0.510 41.514 42.059 -0.059 0.000 1.178 176 L HN 0.283 nan 8.230 nan 0.000 0.473 177 P HA 0.153 nan 4.420 nan 0.000 0.261 177 P C 0.645 178.107 177.300 0.270 0.000 1.173 177 P CA 1.139 64.351 63.100 0.187 0.000 0.760 177 P CB 0.500 32.275 31.700 0.125 0.000 0.783 178 G N 1.815 110.726 108.800 0.185 0.000 2.175 178 G HA2 -0.285 3.676 3.960 0.001 0.000 0.244 178 G HA3 -0.285 3.676 3.960 0.001 0.000 0.244 178 G C 0.285 175.164 174.900 -0.035 0.000 0.982 178 G CA -0.420 44.723 45.100 0.072 0.000 0.641 178 G HN 0.449 nan 8.290 nan 0.000 0.527 179 F N 0.643 120.627 119.950 0.057 0.000 2.923 179 F HA 0.422 4.950 4.527 0.001 0.000 0.314 179 F C 2.084 177.968 175.800 0.139 0.000 1.196 179 F CA -0.317 57.730 58.000 0.080 0.000 1.320 179 F CB -0.383 38.676 39.000 0.099 0.000 0.953 179 F HN 0.240 nan 8.300 nan 0.000 0.505 180 C N -0.089 119.331 119.300 0.200 0.000 2.367 180 C HA -0.215 4.246 4.460 0.001 0.000 0.276 180 C C 2.727 177.811 174.990 0.157 0.000 1.195 180 C CA 2.005 61.115 59.018 0.153 0.000 1.756 180 C CB -0.744 27.054 27.740 0.096 0.000 2.046 180 C HN 0.414 nan 8.230 nan 0.000 0.453 181 V N -0.103 119.904 119.914 0.155 0.000 2.343 181 V HA -0.228 3.893 4.120 0.001 0.000 0.247 181 V C 2.055 178.199 176.094 0.084 0.000 1.051 181 V CA 2.467 64.884 62.300 0.196 0.000 1.036 181 V CB -1.254 30.693 31.823 0.207 0.000 0.654 181 V HN 0.737 nan 8.190 nan 0.000 0.451 182 Y N 1.603 121.911 120.300 0.014 0.000 2.181 182 Y HA -0.261 4.290 4.550 0.001 0.000 0.288 182 Y C 2.606 178.517 175.900 0.020 0.000 1.146 182 Y CA 2.290 60.395 58.100 0.009 0.000 1.164 182 Y CB -0.666 37.913 38.460 0.198 0.000 0.982 182 Y HN 0.207 nan 8.280 nan 0.000 0.515 183 T N 1.235 115.832 114.554 0.072 0.000 2.708 183 T HA -0.228 4.123 4.350 0.001 0.000 0.266 183 T C 1.912 176.601 174.700 -0.018 0.000 1.037 183 T CA 2.097 64.212 62.100 0.025 0.000 1.146 183 T CB -0.338 68.640 68.868 0.184 0.000 0.865 183 T HN 0.383 nan 8.240 nan 0.000 0.435 184 M N 0.909 120.478 119.600 -0.052 0.000 2.108 184 M HA -0.095 4.386 4.480 0.001 0.000 0.261 184 M C 2.793 178.928 176.300 -0.275 0.000 1.066 184 M CA 1.676 56.940 55.300 -0.060 0.000 1.107 184 M CB -0.482 32.211 32.600 0.155 0.000 1.356 184 M HN 0.311 nan 8.290 nan 0.000 0.406 185 A N 0.227 122.636 122.820 -0.686 0.000 1.902 185 A HA -0.150 4.171 4.320 0.001 0.000 0.217 185 A C 2.171 179.454 177.584 -0.503 0.000 1.181 185 A CA 1.459 52.929 52.037 -0.945 0.000 0.623 185 A CB -0.418 17.964 19.000 -1.030 0.000 0.818 185 A HN 0.263 nan 8.150 nan 0.000 0.443 186 K N -0.388 119.723 120.400 -0.482 0.000 2.097 186 K HA -0.124 4.197 4.320 0.001 0.000 0.206 186 K C 1.842 178.287 176.600 -0.258 0.000 1.049 186 K CA 1.414 57.463 56.287 -0.396 0.000 0.933 186 K CB -0.683 31.510 32.500 -0.511 0.000 0.717 186 K HN 0.708 nan 8.250 nan 0.000 0.442 187 H N 0.222 119.153 119.070 -0.232 0.000 2.353 187 H HA -0.063 4.494 4.556 0.001 0.000 0.300 187 H C 1.933 177.190 175.328 -0.119 0.000 1.090 187 H CA 1.416 57.381 56.048 -0.138 0.000 1.327 187 H CB 0.168 29.875 29.762 -0.091 0.000 1.383 187 H HN 0.208 nan 8.280 nan 0.000 0.508 188 A N 1.091 123.897 122.820 -0.024 0.000 1.933 188 A HA -0.139 4.181 4.320 0.001 0.000 0.218 188 A C 2.456 179.994 177.584 -0.077 0.000 1.175 188 A CA 1.125 53.142 52.037 -0.033 0.000 0.628 188 A CB -0.657 18.323 19.000 -0.033 0.000 0.814 188 A HN 0.279 nan 8.150 nan 0.000 0.444 189 L N 0.106 121.248 121.223 -0.134 0.000 2.046 189 L HA -0.011 4.329 4.340 0.001 0.000 0.208 189 L C 2.395 179.198 176.870 -0.112 0.000 1.077 189 L CA 2.226 56.986 54.840 -0.133 0.000 0.747 189 L CB -1.035 40.923 42.059 -0.168 0.000 0.896 189 L HN 0.300 nan 8.230 nan 0.000 0.432 190 G N -1.132 107.593 108.800 -0.125 0.000 2.418 190 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 190 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 190 G C 1.523 176.381 174.900 -0.070 0.000 1.158 190 G CA 0.589 45.623 45.100 -0.111 0.000 0.771 190 G HN 0.588 nan 8.290 nan 0.000 0.545 191 G N 0.780 109.550 108.800 -0.049 0.000 2.418 191 G HA2 -0.144 3.817 3.960 0.001 0.000 0.217 191 G HA3 -0.144 3.817 3.960 0.001 0.000 0.217 191 G C 1.734 176.615 174.900 -0.032 0.000 1.158 191 G CA 1.041 46.125 45.100 -0.026 0.000 0.771 191 G HN 0.403 nan 8.290 nan 0.000 0.545 192 L N 1.181 122.377 121.223 -0.044 0.000 2.046 192 L HA -0.028 4.313 4.340 0.001 0.000 0.208 192 L C 2.909 179.751 176.870 -0.047 0.000 1.077 192 L CA 2.623 57.436 54.840 -0.044 0.000 0.747 192 L CB -1.102 40.921 42.059 -0.060 0.000 0.896 192 L HN 0.204 nan 8.230 nan 0.000 0.432 193 T N -0.232 114.286 114.554 -0.060 0.000 2.665 193 T HA -0.226 4.125 4.350 0.001 0.000 0.268 193 T C 2.007 176.678 174.700 -0.049 0.000 1.035 193 T CA 1.960 64.024 62.100 -0.061 0.000 1.151 193 T CB -0.240 68.587 68.868 -0.069 0.000 0.862 193 T HN 0.390 nan 8.240 nan 0.000 0.438 194 R N 0.602 121.076 120.500 -0.042 0.000 2.093 194 R HA 0.205 4.546 4.340 0.001 0.000 0.224 194 R C 2.881 179.165 176.300 -0.028 0.000 1.101 194 R CA 0.986 57.065 56.100 -0.034 0.000 0.979 194 R CB -0.389 29.894 30.300 -0.029 0.000 0.877 194 R HN 0.359 nan 8.270 nan 0.000 0.441 195 A N 1.485 124.291 122.820 -0.023 0.000 1.873 195 A HA -0.088 4.233 4.320 0.001 0.000 0.215 195 A C 2.379 179.954 177.584 -0.015 0.000 1.186 195 A CA 1.666 53.694 52.037 -0.015 0.000 0.616 195 A CB -0.653 18.341 19.000 -0.010 0.000 0.823 195 A HN 0.365 nan 8.150 nan 0.000 0.442 196 A N -0.116 122.693 122.820 -0.017 0.000 1.902 196 A HA 0.152 4.473 4.320 0.001 0.000 0.217 196 A C 2.516 180.089 177.584 -0.018 0.000 1.181 196 A CA 2.163 54.193 52.037 -0.011 0.000 0.623 196 A CB -1.081 17.910 19.000 -0.015 0.000 0.818 196 A HN 1.078 nan 8.150 nan 0.000 0.443 197 A N -0.371 122.430 122.820 -0.031 0.000 1.865 197 A HA -0.108 4.213 4.320 0.001 0.000 0.217 197 A C 2.164 179.722 177.584 -0.042 0.000 1.191 197 A CA 1.928 53.941 52.037 -0.040 0.000 0.623 197 A CB -0.726 18.244 19.000 -0.049 0.000 0.826 197 A HN 0.719 nan 8.150 nan 0.000 0.444 198 L N -0.109 121.092 121.223 -0.037 0.000 1.994 198 L HA -0.126 4.215 4.340 0.001 0.000 0.208 198 L C 2.291 179.141 176.870 -0.034 0.000 1.071 198 L CA 2.730 57.547 54.840 -0.038 0.000 0.745 198 L CB -0.803 41.239 42.059 -0.029 0.000 0.892 198 L HN 0.602 nan 8.230 nan 0.000 0.431 199 E N -1.113 119.074 120.200 -0.022 0.000 2.153 199 E HA -0.199 4.152 4.350 0.001 0.000 0.194 199 E C 1.711 178.301 176.600 -0.016 0.000 0.988 199 E CA 0.901 57.292 56.400 -0.015 0.000 0.811 199 E CB 0.026 29.725 29.700 -0.002 0.000 0.746 199 E HN 0.364 nan 8.360 nan 0.000 0.466 200 L N 0.026 121.242 121.223 -0.012 0.000 2.592 200 L HA 0.200 4.541 4.340 0.001 0.000 0.227 200 L C 1.846 178.693 176.870 -0.037 0.000 1.127 200 L CA 0.673 55.511 54.840 -0.003 0.000 0.884 200 L CB -0.326 41.753 42.059 0.034 0.000 1.065 200 L HN 0.103 nan 8.230 nan 0.000 0.457 201 A N 0.814 123.597 122.820 -0.063 0.000 1.917 201 A HA -0.127 4.194 4.320 0.001 0.000 0.219 201 A C 0.027 177.497 177.584 -0.190 0.000 1.182 201 A CA 1.701 53.675 52.037 -0.105 0.000 0.633 201 A CB -1.675 17.265 19.000 -0.101 0.000 0.819 201 A HN 0.323 nan 8.150 nan 0.000 0.448 202 P HA -0.114 nan 4.420 nan 0.000 0.220 202 P C 1.058 178.153 177.300 -0.342 0.000 1.148 202 P CA 0.834 63.792 63.100 -0.236 0.000 0.803 202 P CB 0.008 31.637 31.700 -0.119 0.000 0.782 203 R N -1.920 118.464 120.500 -0.194 0.000 2.310 203 R HA 0.091 4.432 4.340 0.001 0.000 0.202 203 R C 0.039 176.350 176.300 0.018 0.000 0.933 203 R CA 0.106 56.166 56.100 -0.067 0.000 1.054 203 R CB -1.176 29.133 30.300 0.015 0.000 0.985 203 R HN 0.382 nan 8.270 nan 0.000 0.489 204 H N -0.831 118.251 119.070 0.021 0.000 2.936 204 H HA -0.124 4.433 4.556 0.001 0.000 0.276 204 H C -0.470 174.884 175.328 0.043 0.000 1.216 204 H CA 0.654 56.715 56.048 0.023 0.000 1.132 204 H CB -1.913 27.864 29.762 0.025 0.000 1.303 204 H HN 0.171 nan 8.280 nan 0.000 0.370 205 I N 1.354 121.991 120.570 0.113 0.000 2.330 205 I HA 0.252 4.423 4.170 0.001 0.000 0.289 205 I C 0.518 176.667 176.117 0.054 0.000 1.001 205 I CA -0.409 60.970 61.300 0.132 0.000 1.193 205 I CB 1.193 39.310 38.000 0.194 0.000 1.345 205 I HN 0.101 nan 8.210 nan 0.000 0.461 206 R N 5.048 125.566 120.500 0.030 0.000 2.357 206 R HA 0.607 4.948 4.340 0.001 0.000 0.296 206 R C -1.029 175.243 176.300 -0.047 0.000 1.052 206 R CA -0.617 55.469 56.100 -0.024 0.000 0.988 206 R CB 1.650 31.927 30.300 -0.040 0.000 1.025 206 R HN 0.334 nan 8.270 nan 0.000 0.469 207 V N 4.041 123.920 119.914 -0.059 0.000 2.443 207 V HA 0.369 4.490 4.120 0.001 0.000 0.293 207 V C -0.378 175.672 176.094 -0.073 0.000 1.021 207 V CA -0.811 61.445 62.300 -0.075 0.000 0.848 207 V CB 1.372 33.157 31.823 -0.063 0.000 0.998 207 V HN 0.815 nan 8.190 nan 0.000 0.424 208 N N 2.205 120.856 118.700 -0.081 0.000 2.831 208 N HA 0.898 5.639 4.740 0.001 0.000 0.276 208 N C -0.772 174.695 175.510 -0.070 0.000 1.416 208 N CA -0.478 52.532 53.050 -0.067 0.000 0.799 208 N CB 2.651 41.102 38.487 -0.060 0.000 1.554 208 N HN 0.738 nan 8.380 nan 0.000 0.541 209 A N 0.007 122.794 122.820 -0.055 0.000 2.556 209 A HA 0.705 5.026 4.320 0.001 0.000 0.294 209 A C -1.382 176.180 177.584 -0.037 0.000 1.091 209 A CA -0.500 51.502 52.037 -0.058 0.000 0.704 209 A CB 1.366 20.324 19.000 -0.070 0.000 1.300 209 A HN 0.259 nan 8.150 nan 0.000 0.406 210 V N 0.732 120.622 119.914 -0.040 0.000 2.487 210 V HA 0.683 4.804 4.120 0.001 0.000 0.298 210 V C 0.191 176.261 176.094 -0.041 0.000 1.028 210 V CA -0.108 62.178 62.300 -0.024 0.000 0.860 210 V CB 1.543 33.357 31.823 -0.015 0.000 0.991 210 V HN 1.398 nan 8.190 nan 0.000 0.427 211 A N 7.336 130.133 122.820 -0.039 0.000 2.394 211 A HA 0.817 5.138 4.320 0.001 0.000 0.333 211 A C -2.772 174.786 177.584 -0.044 0.000 1.397 211 A CA -1.615 50.391 52.037 -0.051 0.000 0.884 211 A CB 0.567 19.531 19.000 -0.060 0.000 1.147 211 A HN 0.597 nan 8.150 nan 0.000 0.505 212 P HA 0.307 nan 4.420 nan 0.000 0.274 212 P C 0.938 178.208 177.300 -0.049 0.000 1.237 212 P CA 0.162 63.235 63.100 -0.046 0.000 0.793 212 P CB 1.438 33.106 31.700 -0.053 0.000 0.977 213 G N 1.183 109.958 108.800 -0.041 0.000 2.593 213 G HA2 0.206 4.167 3.960 0.001 0.000 0.212 213 G HA3 0.206 4.167 3.960 0.001 0.000 0.212 213 G C -0.649 174.225 174.900 -0.044 0.000 1.934 213 G CA 0.195 45.274 45.100 -0.036 0.000 0.861 213 G HN 0.461 nan 8.290 nan 0.000 0.629 214 L N 1.180 122.386 121.223 -0.029 0.000 2.262 214 L HA 0.691 5.032 4.340 0.001 0.000 0.288 214 L C 0.244 177.088 176.870 -0.043 0.000 1.035 214 L CA -0.145 54.676 54.840 -0.032 0.000 0.820 214 L CB 1.514 43.581 42.059 0.012 0.000 1.204 214 L HN 0.330 nan 8.230 nan 0.000 0.424 215 S N 3.889 119.548 115.700 -0.069 0.000 3.206 215 S HA 0.589 5.060 4.470 0.001 0.000 0.261 215 S C -0.349 174.210 174.600 -0.069 0.000 1.020 215 S CA -0.778 57.386 58.200 -0.059 0.000 1.078 215 S CB 0.205 63.370 63.200 -0.059 0.000 1.301 215 S HN 0.542 nan 8.310 nan 0.000 0.677 216 L N 2.752 123.937 121.223 -0.062 0.000 2.700 216 L HA 0.041 4.382 4.340 0.001 0.000 0.276 216 L C -0.258 176.563 176.870 -0.081 0.000 1.200 216 L CA 0.060 54.864 54.840 -0.060 0.000 0.951 216 L CB -0.700 41.331 42.059 -0.047 0.000 1.226 216 L HN 0.458 nan 8.230 nan 0.000 0.489 217 L N 5.619 126.791 121.223 -0.085 0.000 2.453 217 L HA 0.262 4.603 4.340 0.001 0.000 0.261 217 L C -1.784 175.039 176.870 -0.079 0.000 1.179 217 L CA -1.744 53.026 54.840 -0.118 0.000 0.813 217 L CB 0.123 42.106 42.059 -0.126 0.000 1.110 217 L HN 0.397 nan 8.230 nan 0.000 0.466 218 P HA 0.016 nan 4.420 nan 0.000 0.263 218 P C -1.912 175.372 177.300 -0.025 0.000 1.195 218 P CA -0.888 62.195 63.100 -0.028 0.000 0.762 218 P CB 0.170 31.860 31.700 -0.017 0.000 0.799 219 P HA -0.209 nan 4.420 nan 0.000 0.218 219 P C 0.804 178.101 177.300 -0.006 0.000 1.148 219 P CA 1.459 64.553 63.100 -0.011 0.000 0.822 219 P CB -0.035 31.662 31.700 -0.005 0.000 0.784 220 A N -0.761 122.058 122.820 -0.001 0.000 2.208 220 A HA 0.112 4.433 4.320 0.001 0.000 0.209 220 A C 1.441 179.027 177.584 0.003 0.000 1.161 220 A CA -0.234 51.805 52.037 0.003 0.000 0.782 220 A CB -0.941 18.063 19.000 0.007 0.000 0.816 220 A HN 0.239 nan 8.150 nan 0.000 0.477 221 M N 1.541 121.139 119.600 -0.004 0.000 2.238 221 M HA 0.218 4.698 4.480 0.001 0.000 0.350 221 M C -2.575 173.732 176.300 0.011 0.000 1.321 221 M CA -1.653 53.647 55.300 0.000 0.000 1.097 221 M CB 0.485 33.065 32.600 -0.033 0.000 1.713 221 M HN -0.092 nan 8.290 nan 0.000 0.455 222 P HA 0.009 nan 4.420 nan 0.000 0.266 222 P C -0.333 176.988 177.300 0.035 0.000 1.195 222 P CA 0.086 63.203 63.100 0.028 0.000 0.768 222 P CB 0.521 32.242 31.700 0.035 0.000 0.838 223 Q N 1.454 121.270 119.800 0.027 0.000 2.135 223 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 223 Q C 1.605 177.631 176.000 0.043 0.000 0.981 223 Q CA 1.655 57.475 55.803 0.029 0.000 0.856 223 Q CB -0.162 28.587 28.738 0.019 0.000 0.902 223 Q HN 0.598 nan 8.270 nan 0.000 0.425 224 E N -0.065 120.160 120.200 0.041 0.000 2.038 224 E HA -0.184 4.167 4.350 0.001 0.000 0.195 224 E C 2.087 178.729 176.600 0.070 0.000 1.000 224 E CA 1.706 58.132 56.400 0.044 0.000 0.803 224 E CB -0.131 29.589 29.700 0.034 0.000 0.750 224 E HN 0.314 nan 8.360 nan 0.000 0.448 225 T N 1.338 115.948 114.554 0.094 0.000 2.746 225 T HA -0.194 4.157 4.350 0.001 0.000 0.267 225 T C 1.881 176.746 174.700 0.275 0.000 1.039 225 T CA 1.275 63.478 62.100 0.172 0.000 1.142 225 T CB -0.204 68.773 68.868 0.181 0.000 0.866 225 T HN 0.207 nan 8.240 nan 0.000 0.444 226 Q N 0.318 120.215 119.800 0.162 0.000 2.084 226 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 226 Q C 2.436 178.528 176.000 0.153 0.000 0.978 226 Q CA 1.177 57.059 55.803 0.132 0.000 0.844 226 Q CB -0.160 28.602 28.738 0.040 0.000 0.898 226 Q HN 0.356 nan 8.270 nan 0.000 0.426 227 E N 1.137 121.399 120.200 0.104 0.000 2.077 227 E HA -0.170 4.181 4.350 0.001 0.000 0.193 227 E C 1.629 178.273 176.600 0.073 0.000 0.989 227 E CA 1.178 57.621 56.400 0.072 0.000 0.800 227 E CB 0.047 29.773 29.700 0.044 0.000 0.746 227 E HN 0.339 nan 8.360 nan 0.000 0.452 228 E N -0.968 119.275 120.200 0.072 0.000 2.085 228 E HA -0.221 4.130 4.350 0.001 0.000 0.194 228 E C 1.986 178.563 176.600 -0.038 0.000 0.994 228 E CA 1.232 57.628 56.400 -0.007 0.000 0.801 228 E CB -0.292 29.370 29.700 -0.062 0.000 0.743 228 E HN 0.384 nan 8.360 nan 0.000 0.453 229 Y N 0.811 121.110 120.300 -0.002 0.000 2.163 229 Y HA -0.136 4.416 4.550 0.002 0.000 0.288 229 Y C 2.505 178.399 175.900 -0.010 0.000 1.136 229 Y CA 1.241 59.337 58.100 -0.007 0.000 1.147 229 Y CB -0.124 38.331 38.460 -0.008 0.000 0.987 229 Y HN -0.088 nan 8.280 nan 0.000 0.509 230 R N -0.110 120.485 120.500 0.158 0.000 2.091 230 R HA -0.173 4.168 4.340 0.001 0.000 0.238 230 R C 2.221 178.547 176.300 0.043 0.000 1.136 230 R CA 1.512 57.660 56.100 0.080 0.000 0.959 230 R CB -0.360 29.974 30.300 0.057 0.000 0.856 230 R HN 0.284 nan 8.270 nan 0.000 0.437 231 R N 0.709 121.226 120.500 0.029 0.000 2.241 231 R HA -0.095 4.246 4.340 0.001 0.000 0.224 231 R C 1.779 178.079 176.300 -0.001 0.000 1.101 231 R CA 1.075 57.179 56.100 0.008 0.000 0.995 231 R CB 0.060 30.360 30.300 -0.001 0.000 0.870 231 R HN 0.209 nan 8.270 nan 0.000 0.463 232 K N -0.065 120.335 120.400 -0.001 0.000 2.296 232 K HA 0.041 4.362 4.320 0.001 0.000 0.200 232 K C 0.281 176.881 176.600 0.001 0.000 1.048 232 K CA 0.351 56.633 56.287 -0.009 0.000 0.966 232 K CB 0.396 32.883 32.500 -0.023 0.000 0.754 232 K HN -0.057 nan 8.250 nan 0.000 0.466 233 V N 3.615 123.536 119.914 0.011 0.000 2.450 233 V HA -0.004 4.117 4.120 0.001 0.000 0.281 233 V C -1.648 174.447 176.094 0.001 0.000 1.019 233 V CA -0.774 61.530 62.300 0.008 0.000 1.062 233 V CB 0.887 32.716 31.823 0.011 0.000 0.979 233 V HN 0.060 nan 8.190 nan 0.000 0.477 234 P HA -0.084 nan 4.420 nan 0.000 0.217 234 P C 0.403 177.700 177.300 -0.005 0.000 1.150 234 P CA 0.617 63.714 63.100 -0.004 0.000 0.832 234 P CB 0.211 31.908 31.700 -0.005 0.000 0.787 235 L N -0.427 120.792 121.223 -0.005 0.000 2.302 235 L HA 0.496 4.837 4.340 0.001 0.000 0.285 235 L C 1.058 177.925 176.870 -0.005 0.000 1.090 235 L CA 0.289 55.125 54.840 -0.007 0.000 0.866 235 L CB -0.876 41.178 42.059 -0.009 0.000 1.244 235 L HN 0.275 nan 8.230 nan 0.000 0.435 236 G N 2.640 111.438 108.800 -0.004 0.000 2.179 236 G HA2 -0.348 3.612 3.960 0.001 0.000 0.260 236 G HA3 -0.348 3.612 3.960 0.001 0.000 0.260 236 G C 0.470 175.370 174.900 0.001 0.000 0.977 236 G CA 0.231 45.329 45.100 -0.003 0.000 0.641 236 G HN 0.678 nan 8.290 nan 0.000 0.533 237 Q N -1.094 118.707 119.800 0.002 0.000 2.435 237 Q HA -0.051 4.290 4.340 0.001 0.000 0.312 237 Q C 0.281 176.287 176.000 0.011 0.000 1.333 237 Q CA 1.665 57.472 55.803 0.007 0.000 0.883 237 Q CB -1.756 26.985 28.738 0.005 0.000 1.170 237 Q HN 1.557 nan 8.270 nan 0.000 0.443 238 S N -0.810 114.896 115.700 0.009 0.000 2.556 238 S HA 0.530 5.000 4.470 0.001 0.000 0.271 238 S C -0.899 173.704 174.600 0.006 0.000 1.135 238 S CA -0.772 57.433 58.200 0.008 0.000 0.858 238 S CB 1.200 64.402 63.200 0.002 0.000 1.114 238 S HN 0.309 nan 8.310 nan 0.000 0.468 239 E N 2.582 122.785 120.200 0.004 0.000 2.345 239 E HA 0.575 4.926 4.350 0.001 0.000 0.259 239 E C 0.032 176.624 176.600 -0.012 0.000 1.117 239 E CA -0.589 55.808 56.400 -0.005 0.000 0.913 239 E CB 0.932 30.623 29.700 -0.015 0.000 1.057 239 E HN 0.655 nan 8.360 nan 0.000 0.432 240 A N 1.518 124.328 122.820 -0.018 0.000 2.388 240 A HA 0.336 4.657 4.320 0.001 0.000 0.257 240 A C 0.407 177.979 177.584 -0.020 0.000 1.095 240 A CA -0.059 51.967 52.037 -0.018 0.000 0.791 240 A CB 0.110 19.098 19.000 -0.021 0.000 1.029 240 A HN 0.710 nan 8.150 nan 0.000 0.489 241 S N 1.376 117.066 115.700 -0.016 0.000 2.617 241 S HA 0.490 4.961 4.470 0.001 0.000 0.269 241 S C 1.232 175.824 174.600 -0.013 0.000 1.292 241 S CA -0.124 58.066 58.200 -0.015 0.000 1.010 241 S CB 1.294 64.488 63.200 -0.011 0.000 0.944 241 S HN 1.608 nan 8.310 nan 0.000 0.536 242 A N 2.040 124.853 122.820 -0.012 0.000 1.978 242 A HA 0.092 4.413 4.320 0.001 0.000 0.220 242 A C 2.343 179.931 177.584 0.006 0.000 1.170 242 A CA 1.842 53.876 52.037 -0.004 0.000 0.636 242 A CB -1.608 17.392 19.000 -0.001 0.000 0.810 242 A HN 1.379 nan 8.150 nan 0.000 0.448 243 A N -0.836 121.988 122.820 0.007 0.000 1.969 243 A HA -0.169 4.152 4.320 0.001 0.000 0.218 243 A C 2.086 179.676 177.584 0.011 0.000 1.169 243 A CA 1.531 53.577 52.037 0.015 0.000 0.635 243 A CB -0.448 18.561 19.000 0.014 0.000 0.810 243 A HN 0.666 nan 8.150 nan 0.000 0.445 244 Q N -0.626 119.175 119.800 0.002 0.000 2.123 244 Q HA -0.059 4.282 4.340 0.001 0.000 0.199 244 Q C 1.867 177.867 176.000 0.000 0.000 0.966 244 Q CA 1.017 56.819 55.803 -0.001 0.000 0.845 244 Q CB -0.171 28.562 28.738 -0.008 0.000 0.907 244 Q HN 0.584 nan 8.270 nan 0.000 0.439 245 I N 0.653 121.222 120.570 -0.002 0.000 2.252 245 I HA -0.170 4.001 4.170 0.001 0.000 0.245 245 I C 2.315 178.437 176.117 0.008 0.000 1.102 245 I CA 1.110 62.409 61.300 -0.002 0.000 1.385 245 I CB -1.408 36.586 38.000 -0.010 0.000 1.064 245 I HN 0.103 nan 8.210 nan 0.000 0.414 246 A N 0.620 123.448 122.820 0.012 0.000 1.972 246 A HA -0.211 4.110 4.320 0.001 0.000 0.219 246 A C 1.962 179.565 177.584 0.031 0.000 1.169 246 A CA 1.748 53.797 52.037 0.019 0.000 0.635 246 A CB -0.530 18.486 19.000 0.027 0.000 0.810 246 A HN 0.356 nan 8.150 nan 0.000 0.446 247 D N 0.192 120.612 120.400 0.033 0.000 2.117 247 D HA -0.076 4.565 4.640 0.001 0.000 0.197 247 D C 2.279 178.627 176.300 0.079 0.000 0.987 247 D CA 1.550 55.578 54.000 0.047 0.000 0.829 247 D CB -0.432 40.382 40.800 0.024 0.000 0.961 247 D HN 0.426 nan 8.370 nan 0.000 0.460 248 A N 0.740 123.598 122.820 0.064 0.000 1.902 248 A HA -0.140 4.181 4.320 0.001 0.000 0.217 248 A C 2.380 180.045 177.584 0.135 0.000 1.181 248 A CA 0.971 53.071 52.037 0.105 0.000 0.623 248 A CB -0.703 18.330 19.000 0.055 0.000 0.818 248 A HN 0.199 nan 8.150 nan 0.000 0.443 249 I N -0.286 120.320 120.570 0.061 0.000 2.315 249 I HA -0.221 3.950 4.170 0.001 0.000 0.248 249 I C 2.884 179.008 176.117 0.013 0.000 1.117 249 I CA 0.945 62.255 61.300 0.016 0.000 1.404 249 I CB -0.267 37.719 38.000 -0.023 0.000 1.071 249 I HN 0.330 nan 8.210 nan 0.000 0.419 250 A N 0.648 123.497 122.820 0.049 0.000 1.972 250 A HA -0.235 4.086 4.320 0.001 0.000 0.219 250 A C 2.206 179.853 177.584 0.104 0.000 1.169 250 A CA 1.351 53.423 52.037 0.059 0.000 0.635 250 A CB -0.836 18.214 19.000 0.082 0.000 0.810 250 A HN 0.480 nan 8.150 nan 0.000 0.446 251 F N 0.615 120.568 119.950 0.005 0.000 2.084 251 F HA -0.061 4.467 4.527 0.001 0.000 0.296 251 F C 1.784 177.592 175.800 0.012 0.000 1.111 251 F CA 1.529 59.536 58.000 0.013 0.000 1.224 251 F CB -0.436 38.569 39.000 0.007 0.000 0.991 251 F HN 0.114 nan 8.300 nan 0.000 0.471 252 L N 0.401 121.483 121.223 -0.235 0.000 2.191 252 L HA -0.159 4.182 4.340 0.001 0.000 0.212 252 L C 2.355 179.079 176.870 -0.244 0.000 1.103 252 L CA 1.240 55.880 54.840 -0.334 0.000 0.769 252 L CB -0.758 41.234 42.059 -0.113 0.000 0.908 252 L HN 0.314 nan 8.230 nan 0.000 0.438 253 V N -4.288 115.534 119.914 -0.154 0.000 3.052 253 V HA 0.044 4.165 4.120 0.001 0.000 0.254 253 V C 1.599 177.673 176.094 -0.033 0.000 1.100 253 V CA 0.376 62.616 62.300 -0.099 0.000 1.112 253 V CB -0.484 31.255 31.823 -0.140 0.000 0.738 253 V HN 0.400 nan 8.190 nan 0.000 0.469 254 S N 0.481 116.145 115.700 -0.060 0.000 2.606 254 S HA 0.176 4.647 4.470 0.001 0.000 0.257 254 S C 0.971 175.536 174.600 -0.059 0.000 1.327 254 S CA 0.304 58.497 58.200 -0.013 0.000 0.984 254 S CB 0.936 64.143 63.200 0.013 0.000 0.941 254 S HN 0.316 nan 8.310 nan 0.000 0.576 255 K N 0.183 120.576 120.400 -0.012 0.000 2.288 255 K HA 0.059 4.379 4.320 0.001 0.000 0.201 255 K C 0.987 177.576 176.600 -0.019 0.000 1.048 255 K CA 1.109 57.391 56.287 -0.009 0.000 0.956 255 K CB -0.464 32.042 32.500 0.010 0.000 0.746 255 K HN 0.629 nan 8.250 nan 0.000 0.461 256 D N -0.627 119.761 120.400 -0.020 0.000 2.392 256 D HA -0.042 4.599 4.640 0.001 0.000 0.228 256 D C 0.298 176.546 176.300 -0.085 0.000 1.003 256 D CA 0.740 54.762 54.000 0.038 0.000 0.917 256 D CB 0.287 41.213 40.800 0.211 0.000 0.890 256 D HN 0.226 nan 8.370 nan 0.000 0.532 257 A N -0.501 122.152 122.820 -0.278 0.000 2.610 257 A HA 0.479 4.800 4.320 0.001 0.000 0.291 257 A C 1.943 179.453 177.584 -0.125 0.000 1.116 257 A CA 0.100 51.930 52.037 -0.346 0.000 0.963 257 A CB 0.087 18.628 19.000 -0.764 0.000 1.220 257 A HN 0.151 nan 8.150 nan 0.000 0.530 258 G N -1.130 107.650 108.800 -0.033 0.000 2.479 258 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 258 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 258 G C 1.053 176.005 174.900 0.086 0.000 1.115 258 G CA 1.419 46.535 45.100 0.025 0.000 0.757 258 G HN 0.592 nan 8.290 nan 0.000 0.560 259 Y N 0.389 120.677 120.300 -0.020 0.000 2.458 259 Y HA 0.450 5.001 4.550 0.001 0.000 0.256 259 Y C 0.841 176.737 175.900 -0.007 0.000 1.159 259 Y CA -1.065 57.034 58.100 -0.001 0.000 1.261 259 Y CB 0.341 38.808 38.460 0.012 0.000 1.119 259 Y HN -0.033 nan 8.280 nan 0.000 0.524 260 I N 1.158 121.736 120.570 0.012 0.000 2.312 260 I HA 0.219 4.389 4.170 0.001 0.000 0.291 260 I C 0.046 176.112 176.117 -0.085 0.000 1.031 260 I CA 0.037 61.318 61.300 -0.031 0.000 1.293 260 I CB 1.013 39.002 38.000 -0.018 0.000 1.403 260 I HN -0.063 nan 8.210 nan 0.000 0.484 261 T N 3.711 118.206 114.554 -0.099 0.000 3.041 261 T HA 0.528 4.879 4.350 0.001 0.000 0.321 261 T C 0.349 175.006 174.700 -0.072 0.000 1.184 261 T CA 0.296 62.341 62.100 -0.091 0.000 1.050 261 T CB 1.402 70.204 68.868 -0.110 0.000 1.159 261 T HN 0.940 nan 8.240 nan 0.000 0.469 262 G N 2.574 111.339 108.800 -0.059 0.000 2.143 262 G HA2 -0.195 3.766 3.960 0.001 0.000 0.249 262 G HA3 -0.195 3.766 3.960 0.001 0.000 0.249 262 G C 0.258 175.137 174.900 -0.035 0.000 0.981 262 G CA 0.790 45.861 45.100 -0.048 0.000 0.665 262 G HN 1.394 nan 8.290 nan 0.000 0.528 263 T N -1.116 113.421 114.554 -0.028 0.000 2.859 263 T HA 0.660 5.011 4.350 0.001 0.000 0.281 263 T C -0.027 174.665 174.700 -0.014 0.000 1.005 263 T CA 0.413 62.507 62.100 -0.011 0.000 1.025 263 T CB 2.051 70.929 68.868 0.017 0.000 0.977 263 T HN 0.281 nan 8.240 nan 0.000 0.458 264 T N 4.990 119.534 114.554 -0.015 0.000 2.743 264 T HA 0.421 4.772 4.350 0.001 0.000 0.292 264 T C -0.475 174.222 174.700 -0.006 0.000 0.972 264 T CA -0.542 61.544 62.100 -0.024 0.000 0.967 264 T CB 0.585 69.426 68.868 -0.045 0.000 0.926 264 T HN 0.617 nan 8.240 nan 0.000 0.459 265 L N 5.035 126.262 121.223 0.008 0.000 2.268 265 L HA 0.430 4.771 4.340 0.001 0.000 0.289 265 L C 0.333 177.203 176.870 0.001 0.000 1.064 265 L CA -0.397 54.457 54.840 0.023 0.000 0.824 265 L CB 0.153 42.252 42.059 0.068 0.000 1.202 265 L HN 0.456 nan 8.230 nan 0.000 0.433 266 K N 4.110 124.505 120.400 -0.009 0.000 2.350 266 K HA 0.425 4.746 4.320 0.001 0.000 0.279 266 K C -1.247 175.343 176.600 -0.017 0.000 1.027 266 K CA -0.365 55.911 56.287 -0.019 0.000 0.969 266 K CB 0.749 33.237 32.500 -0.020 0.000 0.954 266 K HN 0.511 nan 8.250 nan 0.000 0.474 267 V N 5.661 125.562 119.914 -0.021 0.000 2.465 267 V HA 0.087 4.208 4.120 0.001 0.000 0.263 267 V C -0.503 175.578 176.094 -0.023 0.000 0.981 267 V CA -0.562 61.725 62.300 -0.021 0.000 0.838 267 V CB 0.804 32.616 31.823 -0.018 0.000 1.068 267 V HN 1.014 nan 8.190 nan 0.000 0.458 268 D N 1.847 122.234 120.400 -0.021 0.000 2.539 268 D HA 0.145 4.785 4.640 0.001 0.000 0.232 268 D C 1.314 177.606 176.300 -0.014 0.000 1.256 268 D CA 0.465 54.454 54.000 -0.018 0.000 0.810 268 D CB 0.879 41.668 40.800 -0.018 0.000 1.090 268 D HN 0.691 nan 8.370 nan 0.000 0.519 269 G N 0.701 109.492 108.800 -0.015 0.000 2.233 269 G HA2 -0.134 3.827 3.960 0.001 0.000 0.270 269 G HA3 -0.134 3.827 3.960 0.001 0.000 0.270 269 G C 1.285 176.179 174.900 -0.010 0.000 1.011 269 G CA 0.853 45.946 45.100 -0.012 0.000 0.762 269 G HN 1.438 nan 8.290 nan 0.000 0.511 270 G N -1.750 107.043 108.800 -0.011 0.000 2.179 270 G HA2 -0.198 3.763 3.960 0.001 0.000 0.260 270 G HA3 -0.198 3.763 3.960 0.001 0.000 0.260 270 G C 1.222 176.119 174.900 -0.006 0.000 0.977 270 G CA 1.110 46.205 45.100 -0.009 0.000 0.641 270 G HN 1.593 nan 8.290 nan 0.000 0.533 271 L N 0.963 122.183 121.223 -0.005 0.000 2.043 271 L HA 0.102 4.443 4.340 0.001 0.000 0.212 271 L C 2.467 179.336 176.870 -0.002 0.000 1.075 271 L CA 2.751 57.590 54.840 -0.002 0.000 0.752 271 L CB -0.376 41.684 42.059 0.002 0.000 0.891 271 L HN 0.503 nan 8.230 nan 0.000 0.432 272 I N -1.325 119.243 120.570 -0.004 0.000 2.700 272 I HA -0.243 3.928 4.170 0.001 0.000 0.261 272 I C 1.414 177.530 176.117 -0.001 0.000 1.219 272 I CA 0.636 61.934 61.300 -0.002 0.000 1.463 272 I CB 0.104 38.100 38.000 -0.006 0.000 1.092 272 I HN 0.269 nan 8.210 nan 0.000 0.452 273 L N 0.804 122.025 121.223 -0.003 0.000 2.509 273 L HA 0.255 4.596 4.340 0.001 0.000 0.222 273 L C 1.275 178.144 176.870 -0.002 0.000 1.123 273 L CA 0.387 55.226 54.840 -0.002 0.000 0.856 273 L CB -1.273 40.783 42.059 -0.004 0.000 0.985 273 L HN 0.130 nan 8.230 nan 0.000 0.456 274 A N 0.526 123.344 122.820 -0.002 0.000 2.363 274 A HA 0.496 4.816 4.320 0.001 0.000 0.270 274 A C 0.328 177.910 177.584 -0.003 0.000 1.121 274 A CA -0.501 51.534 52.037 -0.004 0.000 0.800 274 A CB 0.275 19.272 19.000 -0.006 0.000 1.052 274 A HN 0.162 nan 8.150 nan 0.000 0.493 275 R N 1.639 122.137 120.500 -0.003 0.000 2.500 275 R HA 0.524 4.865 4.340 0.001 0.000 0.275 275 R C 0.561 176.858 176.300 -0.005 0.000 1.051 275 R CA 0.081 56.179 56.100 -0.002 0.000 1.088 275 R CB 0.824 31.124 30.300 -0.001 0.000 1.063 275 R HN 0.783 nan 8.270 nan 0.000 0.511 276 A N 0.000 122.818 122.820 -0.004 0.000 2.254 276 A HA 0.000 4.321 4.320 0.001 0.000 0.244 276 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 276 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486