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 1yde_1_D DATA FIRST_RESID 4 DATA SEQUENCE GTRYAGKVVV VTGGGRGIGA GIVRAFVNSG ARVVICDKDE SGGRALEQEL DATA SEQUENCE PGAVFILCDV TQEDDVKTLV SETIRRFGRL DCVVNNAGHH PPPQRPEETS DATA SEQUENCE AQGFRQLLEL NLLGTYTLTK LALPYLRKSQ GNVINISSLV GAIGQAQAVP DATA SEQUENCE YVATKGAVTA MTKALALDES PYGVRVNCIS PGNIWTPLWE ELAALMPDPR DATA SEQUENCE ASIREGMLAQ PLGRMGQPAE VGAAAVFLAS EANFCTGIEL LVTGGAELGY DATA SEQUENCE GCKAS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.925 174.900 0.042 0.000 0.946 4 G CA 0.000 45.121 45.100 0.035 0.000 0.502 5 T N -3.358 111.225 114.554 0.049 0.000 3.009 5 T HA 0.248 4.598 4.350 -0.000 0.000 0.267 5 T C 1.759 176.505 174.700 0.078 0.000 0.942 5 T CA 0.165 62.296 62.100 0.051 0.000 0.883 5 T CB 0.068 68.958 68.868 0.037 0.000 1.192 5 T HN 0.054 nan 8.240 nan 0.000 0.524 6 R N -0.307 120.251 120.500 0.095 0.000 2.127 6 R HA 0.001 4.341 4.340 -0.000 0.000 0.238 6 R C 0.380 176.831 176.300 0.252 0.000 1.134 6 R CA 1.230 57.408 56.100 0.130 0.000 0.975 6 R CB -0.145 30.211 30.300 0.095 0.000 0.865 6 R HN 0.445 nan 8.270 nan 0.000 0.447 7 Y N -0.558 119.776 120.300 0.055 0.000 2.696 7 Y HA 0.377 4.927 4.550 -0.000 0.000 0.255 7 Y C -0.505 175.429 175.900 0.058 0.000 1.103 7 Y CA -1.256 56.893 58.100 0.081 0.000 1.126 7 Y CB 0.234 38.793 38.460 0.166 0.000 1.197 7 Y HN -0.057 nan 8.280 nan 0.000 0.574 8 A N 0.026 122.866 122.820 0.033 0.000 2.540 8 A HA 0.408 4.727 4.320 -0.000 0.000 0.239 8 A C 1.601 179.122 177.584 -0.105 0.000 1.061 8 A CA 1.143 53.165 52.037 -0.025 0.000 0.758 8 A CB -0.612 18.387 19.000 -0.002 0.000 0.991 8 A HN 1.367 nan 8.150 nan 0.000 0.502 9 G N 1.192 109.927 108.800 -0.107 0.000 2.162 9 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.260 9 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.260 9 G C 0.247 175.030 174.900 -0.195 0.000 0.976 9 G CA 0.738 45.764 45.100 -0.123 0.000 0.655 9 G HN 0.752 nan 8.290 nan 0.000 0.533 10 K N -0.111 120.110 120.400 -0.297 0.000 2.118 10 K HA 0.706 5.025 4.320 -0.000 0.000 0.254 10 K C -0.114 176.323 176.600 -0.270 0.000 0.961 10 K CA -0.689 55.348 56.287 -0.416 0.000 0.876 10 K CB 2.446 34.317 32.500 -1.049 0.000 1.077 10 K HN 0.141 nan 8.250 nan 0.000 0.440 11 V N 2.095 121.880 119.914 -0.214 0.000 2.444 11 V HA 0.340 4.460 4.120 -0.000 0.000 0.294 11 V C -0.487 175.521 176.094 -0.143 0.000 1.022 11 V CA -0.943 61.244 62.300 -0.188 0.000 0.850 11 V CB 1.750 33.495 31.823 -0.129 0.000 0.992 11 V HN 0.397 nan 8.190 nan 0.000 0.426 12 V N 5.301 125.103 119.914 -0.185 0.000 2.540 12 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 12 V C -0.262 175.717 176.094 -0.191 0.000 1.035 12 V CA -0.734 61.417 62.300 -0.248 0.000 0.873 12 V CB 2.130 33.624 31.823 -0.549 0.000 0.992 12 V HN 0.565 nan 8.190 nan 0.000 0.428 13 V N 5.354 125.181 119.914 -0.145 0.000 2.370 13 V HA 0.437 4.557 4.120 -0.000 0.000 0.279 13 V C -0.200 175.848 176.094 -0.076 0.000 1.029 13 V CA -0.422 61.830 62.300 -0.081 0.000 0.870 13 V CB 1.811 33.605 31.823 -0.048 0.000 0.984 13 V HN 0.639 nan 8.190 nan 0.000 0.451 14 V N 4.880 124.774 119.914 -0.033 0.000 2.350 14 V HA 0.378 4.498 4.120 -0.000 0.000 0.285 14 V C 0.521 176.642 176.094 0.045 0.000 1.014 14 V CA -0.502 61.804 62.300 0.011 0.000 0.831 14 V CB 1.880 33.728 31.823 0.043 0.000 1.000 14 V HN 1.004 nan 8.190 nan 0.000 0.433 15 T N 1.167 115.747 114.554 0.044 0.000 2.882 15 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 15 T C 1.166 175.912 174.700 0.076 0.000 1.014 15 T CA 0.374 62.508 62.100 0.057 0.000 1.049 15 T CB 1.372 70.268 68.868 0.046 0.000 1.001 15 T HN 1.819 nan 8.240 nan 0.000 0.525 16 G N 0.587 109.439 108.800 0.086 0.000 2.341 16 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.292 16 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.292 16 G C 0.834 175.789 174.900 0.092 0.000 1.021 16 G CA 0.267 45.422 45.100 0.091 0.000 0.905 16 G HN 1.467 nan 8.290 nan 0.000 0.508 17 G N -0.733 108.130 108.800 0.106 0.000 2.985 17 G HA2 0.362 4.322 3.960 -0.000 0.000 0.209 17 G HA3 0.362 4.322 3.960 -0.000 0.000 0.209 17 G C 1.426 176.376 174.900 0.083 0.000 1.165 17 G CA 0.957 46.117 45.100 0.100 0.000 0.776 17 G HN 1.073 nan 8.290 nan 0.000 0.541 18 G N -0.052 108.790 108.800 0.070 0.000 2.511 18 G HA2 0.288 4.248 3.960 -0.000 0.000 0.217 18 G HA3 0.288 4.248 3.960 -0.000 0.000 0.217 18 G C 0.817 175.711 174.900 -0.011 0.000 1.133 18 G CA 0.949 46.051 45.100 0.003 0.000 0.792 18 G HN 0.764 nan 8.290 nan 0.000 0.539 19 R N -3.002 117.506 120.500 0.014 0.000 2.747 19 R HA 0.717 5.057 4.340 -0.000 0.000 0.272 19 R C 0.905 177.216 176.300 0.017 0.000 1.032 19 R CA 0.570 56.673 56.100 0.004 0.000 0.896 19 R CB 0.039 30.333 30.300 -0.011 0.000 1.253 19 R HN 1.579 nan 8.270 nan 0.000 0.461 20 G N 0.696 109.497 108.800 0.003 0.000 2.651 20 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.315 20 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.315 20 G C 1.107 176.025 174.900 0.030 0.000 1.258 20 G CA 0.969 46.071 45.100 0.004 0.000 1.002 20 G HN 1.189 nan 8.290 nan 0.000 0.551 21 I N 1.871 122.469 120.570 0.046 0.000 2.286 21 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 21 I C 3.086 179.247 176.117 0.073 0.000 1.115 21 I CA 1.829 63.167 61.300 0.064 0.000 1.392 21 I CB -0.708 37.339 38.000 0.079 0.000 1.065 21 I HN 0.609 nan 8.210 nan 0.000 0.418 22 G N 0.409 109.253 108.800 0.074 0.000 2.421 22 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 22 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 22 G C 1.861 176.811 174.900 0.084 0.000 1.171 22 G CA 0.812 45.963 45.100 0.085 0.000 0.775 22 G HN 0.491 nan 8.290 nan 0.000 0.543 23 A N 0.892 123.750 122.820 0.063 0.000 1.902 23 A HA 0.142 4.461 4.320 -0.000 0.000 0.217 23 A C 2.716 180.337 177.584 0.061 0.000 1.181 23 A CA 2.122 54.192 52.037 0.055 0.000 0.623 23 A CB -1.099 17.919 19.000 0.030 0.000 0.818 23 A HN 0.548 nan 8.150 nan 0.000 0.443 24 G N 0.039 108.873 108.800 0.057 0.000 2.440 24 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 24 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 24 G C 1.516 176.455 174.900 0.065 0.000 1.154 24 G CA 1.183 46.314 45.100 0.052 0.000 0.767 24 G HN 0.491 nan 8.290 nan 0.000 0.552 25 I N 0.265 120.893 120.570 0.097 0.000 2.252 25 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 25 I C 2.777 179.036 176.117 0.237 0.000 1.102 25 I CA 0.375 61.769 61.300 0.155 0.000 1.385 25 I CB -0.247 37.873 38.000 0.200 0.000 1.064 25 I HN 0.023 nan 8.210 nan 0.000 0.414 26 V N 0.952 120.976 119.914 0.183 0.000 2.287 26 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 26 V C 2.571 178.761 176.094 0.159 0.000 1.053 26 V CA 1.980 64.386 62.300 0.178 0.000 1.027 26 V CB -0.778 31.113 31.823 0.115 0.000 0.646 26 V HN 0.381 nan 8.190 nan 0.000 0.447 27 R N -0.030 120.531 120.500 0.102 0.000 2.096 27 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 27 R C 2.424 178.758 176.300 0.056 0.000 1.127 27 R CA 1.424 57.566 56.100 0.070 0.000 0.968 27 R CB -0.593 29.734 30.300 0.044 0.000 0.861 27 R HN 0.556 nan 8.270 nan 0.000 0.440 28 A N 0.724 123.562 122.820 0.031 0.000 1.877 28 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 28 A C 1.888 179.421 177.584 -0.084 0.000 1.186 28 A CA 1.178 53.177 52.037 -0.065 0.000 0.620 28 A CB -0.587 18.322 19.000 -0.151 0.000 0.822 28 A HN 0.187 nan 8.150 nan 0.000 0.443 29 F N -0.068 119.902 119.950 0.035 0.000 2.134 29 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 29 F C 2.475 178.306 175.800 0.052 0.000 1.097 29 F CA 1.463 59.495 58.000 0.052 0.000 1.264 29 F CB -0.523 38.512 39.000 0.058 0.000 1.001 29 F HN 0.022 nan 8.300 nan 0.000 0.479 30 V N 0.198 120.237 119.914 0.210 0.000 2.343 30 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 30 V C 2.019 178.163 176.094 0.083 0.000 1.051 30 V CA 1.926 64.296 62.300 0.118 0.000 1.036 30 V CB -0.683 31.188 31.823 0.081 0.000 0.654 30 V HN 0.324 nan 8.190 nan 0.000 0.451 31 N N 0.779 119.516 118.700 0.062 0.000 2.309 31 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 31 N C 1.959 177.493 175.510 0.042 0.000 1.018 31 N CA 1.578 54.650 53.050 0.037 0.000 0.876 31 N CB -0.361 38.134 38.487 0.014 0.000 0.972 31 N HN 0.665 nan 8.380 nan 0.000 0.434 32 S N -0.999 114.737 115.700 0.061 0.000 2.607 32 S HA 0.169 4.638 4.470 -0.000 0.000 0.224 32 S C 1.452 176.126 174.600 0.124 0.000 0.969 32 S CA 0.619 58.873 58.200 0.090 0.000 0.927 32 S CB -0.118 63.149 63.200 0.110 0.000 0.772 32 S HN 0.416 nan 8.310 nan 0.000 0.533 33 G N 0.400 109.259 108.800 0.100 0.000 2.157 33 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.248 33 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.248 33 G C 0.228 175.164 174.900 0.060 0.000 0.979 33 G CA -0.071 45.069 45.100 0.067 0.000 0.650 33 G HN 1.243 nan 8.290 nan 0.000 0.529 34 A N -0.425 122.470 122.820 0.125 0.000 2.351 34 A HA 0.797 5.117 4.320 -0.000 0.000 0.257 34 A C 0.627 178.199 177.584 -0.021 0.000 1.087 34 A CA -0.023 52.062 52.037 0.080 0.000 0.798 34 A CB 0.470 19.638 19.000 0.279 0.000 1.033 34 A HN 0.528 nan 8.150 nan 0.000 0.488 35 R N 0.366 120.776 120.500 -0.150 0.000 2.298 35 R HA 0.481 4.821 4.340 -0.000 0.000 0.310 35 R C -1.090 175.058 176.300 -0.253 0.000 1.068 35 R CA 0.144 56.068 56.100 -0.293 0.000 0.957 35 R CB 0.511 30.458 30.300 -0.587 0.000 1.003 35 R HN 0.413 nan 8.270 nan 0.000 0.454 36 V N 5.034 124.841 119.914 -0.178 0.000 2.487 36 V HA 0.359 4.479 4.120 -0.000 0.000 0.298 36 V C -0.517 175.546 176.094 -0.053 0.000 1.028 36 V CA -0.965 61.275 62.300 -0.099 0.000 0.860 36 V CB 2.011 33.834 31.823 -0.001 0.000 0.991 36 V HN 0.430 nan 8.190 nan 0.000 0.427 37 V N 6.430 126.327 119.914 -0.028 0.000 2.348 37 V HA 0.390 4.510 4.120 -0.000 0.000 0.270 37 V C 0.129 176.258 176.094 0.058 0.000 1.037 37 V CA -0.243 62.087 62.300 0.050 0.000 0.872 37 V CB 1.129 32.991 31.823 0.065 0.000 1.002 37 V HN 0.671 nan 8.190 nan 0.000 0.464 38 I N 5.156 125.800 120.570 0.123 0.000 2.379 38 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 38 I C 0.287 176.513 176.117 0.182 0.000 1.063 38 I CA 0.228 61.641 61.300 0.188 0.000 1.351 38 I CB 0.666 38.845 38.000 0.299 0.000 1.410 38 I HN 0.639 nan 8.210 nan 0.000 0.505 39 C N 7.069 126.444 119.300 0.126 0.000 2.301 39 C HA 0.599 5.059 4.460 -0.000 0.000 0.323 39 C C -0.770 174.303 174.990 0.138 0.000 1.265 39 C CA -0.089 58.965 59.018 0.060 0.000 1.503 39 C CB 0.010 27.758 27.740 0.013 0.000 2.195 39 C HN 0.816 nan 8.230 nan 0.000 0.477 40 D N 2.752 123.277 120.400 0.209 0.000 2.655 40 D HA 0.263 4.903 4.640 -0.000 0.000 0.229 40 D C 0.201 176.628 176.300 0.211 0.000 1.229 40 D CA -0.376 53.769 54.000 0.240 0.000 0.807 40 D CB 1.965 42.950 40.800 0.308 0.000 1.514 40 D HN 0.727 nan 8.370 nan 0.000 0.444 41 K N 0.440 120.923 120.400 0.139 0.000 2.365 41 K HA 0.040 4.360 4.320 -0.000 0.000 0.197 41 K C 0.266 176.949 176.600 0.137 0.000 1.042 41 K CA 0.204 56.554 56.287 0.105 0.000 0.987 41 K CB 0.118 32.651 32.500 0.055 0.000 0.779 41 K HN 0.217 nan 8.250 nan 0.000 0.484 42 D N 1.217 121.708 120.400 0.152 0.000 2.313 42 D HA -0.011 4.628 4.640 -0.000 0.000 0.239 42 D C 0.798 177.183 176.300 0.142 0.000 1.142 42 D CA -0.544 53.519 54.000 0.104 0.000 0.847 42 D CB 1.690 42.512 40.800 0.038 0.000 1.082 42 D HN 0.208 nan 8.370 nan 0.000 0.480 43 E N 2.792 123.075 120.200 0.139 0.000 2.017 43 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 43 E C 1.750 178.230 176.600 -0.200 0.000 0.997 43 E CA 2.178 58.656 56.400 0.130 0.000 0.804 43 E CB -0.194 29.592 29.700 0.143 0.000 0.757 43 E HN 0.548 nan 8.360 nan 0.000 0.448 44 S N -0.297 115.334 115.700 -0.114 0.000 2.365 44 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 44 S C 2.257 176.736 174.600 -0.202 0.000 1.039 44 S CA 1.315 59.437 58.200 -0.130 0.000 1.033 44 S CB -1.440 61.720 63.200 -0.067 0.000 0.887 44 S HN 0.436 nan 8.310 nan 0.000 0.447 45 G N 1.352 110.030 108.800 -0.203 0.000 2.433 45 G HA2 0.109 4.069 3.960 -0.000 0.000 0.216 45 G HA3 0.109 4.069 3.960 -0.000 0.000 0.216 45 G C 1.506 176.227 174.900 -0.298 0.000 1.186 45 G CA 0.676 45.664 45.100 -0.187 0.000 0.779 45 G HN 0.701 nan 8.290 nan 0.000 0.543 46 G N -0.069 108.391 108.800 -0.566 0.000 2.421 46 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 46 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 46 G C 1.832 176.217 174.900 -0.858 0.000 1.143 46 G CA 0.884 45.500 45.100 -0.807 0.000 0.784 46 G HN 0.448 nan 8.290 nan 0.000 0.541 47 R N 0.304 120.255 120.500 -0.915 0.000 2.090 47 R HA 0.158 4.498 4.340 -0.000 0.000 0.228 47 R C 2.825 179.024 176.300 -0.169 0.000 1.110 47 R CA 1.289 57.160 56.100 -0.380 0.000 0.973 47 R CB -0.260 29.901 30.300 -0.232 0.000 0.869 47 R HN 0.261 nan 8.270 nan 0.000 0.440 48 A N 0.460 123.177 122.820 -0.171 0.000 1.930 48 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 48 A C 1.921 179.466 177.584 -0.066 0.000 1.175 48 A CA 0.990 52.973 52.037 -0.091 0.000 0.627 48 A CB -0.469 18.482 19.000 -0.081 0.000 0.815 48 A HN 0.318 nan 8.150 nan 0.000 0.443 49 L N 0.102 121.271 121.223 -0.089 0.000 2.093 49 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 49 L C 2.300 179.168 176.870 -0.004 0.000 1.085 49 L CA 2.386 57.202 54.840 -0.041 0.000 0.755 49 L CB -0.578 41.456 42.059 -0.043 0.000 0.904 49 L HN 0.640 nan 8.230 nan 0.000 0.435 50 E N -1.249 118.950 120.200 -0.001 0.000 2.106 50 E HA -0.280 4.070 4.350 -0.000 0.000 0.192 50 E C 2.092 178.717 176.600 0.042 0.000 0.984 50 E CA 1.081 57.514 56.400 0.055 0.000 0.806 50 E CB -0.071 29.700 29.700 0.118 0.000 0.750 50 E HN 0.648 nan 8.360 nan 0.000 0.458 51 Q N 0.503 120.314 119.800 0.019 0.000 2.046 51 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 51 Q C 2.117 178.127 176.000 0.016 0.000 0.975 51 Q CA 1.631 57.445 55.803 0.018 0.000 0.836 51 Q CB -0.020 28.721 28.738 0.005 0.000 0.896 51 Q HN 0.332 nan 8.270 nan 0.000 0.428 52 E N -0.165 120.041 120.200 0.009 0.000 2.077 52 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 52 E C -0.106 176.505 176.600 0.019 0.000 0.989 52 E CA 0.666 57.072 56.400 0.011 0.000 0.800 52 E CB 0.156 29.860 29.700 0.007 0.000 0.746 52 E HN 0.286 nan 8.360 nan 0.000 0.452 53 L N 1.364 122.602 121.223 0.026 0.000 2.313 53 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 53 L C -2.006 174.886 176.870 0.035 0.000 1.028 53 L CA -1.677 53.181 54.840 0.031 0.000 0.871 53 L CB 1.380 43.461 42.059 0.037 0.000 1.242 53 L HN -0.060 nan 8.230 nan 0.000 0.434 54 P HA -0.155 nan 4.420 nan 0.000 0.218 54 P C 1.527 178.846 177.300 0.030 0.000 1.146 54 P CA 0.889 64.009 63.100 0.035 0.000 0.813 54 P CB 0.289 32.007 31.700 0.029 0.000 0.778 55 G N -1.412 107.400 108.800 0.021 0.000 2.807 55 G HA2 0.209 4.169 3.960 -0.000 0.000 0.207 55 G HA3 0.209 4.169 3.960 -0.000 0.000 0.207 55 G C 0.365 175.255 174.900 -0.015 0.000 1.151 55 G CA 0.466 45.565 45.100 -0.001 0.000 0.800 55 G HN 0.482 nan 8.290 nan 0.000 0.523 56 A N -1.002 121.831 122.820 0.021 0.000 2.498 56 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 56 A C -1.456 176.183 177.584 0.093 0.000 1.075 56 A CA -0.486 51.577 52.037 0.043 0.000 0.714 56 A CB 2.356 21.393 19.000 0.062 0.000 1.299 56 A HN 0.328 nan 8.150 nan 0.000 0.407 57 V N 1.395 121.386 119.914 0.129 0.000 2.808 57 V HA 0.496 4.616 4.120 -0.000 0.000 0.308 57 V C -1.507 174.715 176.094 0.213 0.000 1.099 57 V CA -0.386 62.024 62.300 0.183 0.000 0.920 57 V CB 1.895 33.872 31.823 0.256 0.000 1.014 57 V HN 0.875 nan 8.190 nan 0.000 0.425 58 F N 6.232 126.215 119.950 0.055 0.000 2.404 58 F HA 0.708 5.235 4.527 -0.000 0.000 0.354 58 F C -0.424 175.396 175.800 0.032 0.000 1.122 58 F CA -0.920 57.103 58.000 0.038 0.000 1.080 58 F CB 0.880 39.897 39.000 0.029 0.000 1.131 58 F HN 0.332 nan 8.300 nan 0.000 0.471 59 I N 7.710 127.899 120.570 -0.635 0.000 2.411 59 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 59 I C -0.969 174.625 176.117 -0.872 0.000 1.012 59 I CA -1.126 59.800 61.300 -0.622 0.000 1.119 59 I CB 1.530 39.376 38.000 -0.256 0.000 1.261 59 I HN 0.440 nan 8.210 nan 0.000 0.448 60 L N 7.619 128.292 121.223 -0.918 0.000 2.534 60 L HA 0.185 4.525 4.340 -0.000 0.000 0.271 60 L C -0.432 176.300 176.870 -0.232 0.000 1.178 60 L CA 0.679 55.209 54.840 -0.517 0.000 0.907 60 L CB 0.436 42.355 42.059 -0.233 0.000 1.164 60 L HN 0.793 nan 8.230 nan 0.000 0.482 61 C N 5.126 124.354 119.300 -0.119 0.000 3.046 61 C HA 0.400 4.860 4.460 -0.000 0.000 0.388 61 C C -1.251 173.732 174.990 -0.012 0.000 1.041 61 C CA -0.996 57.983 59.018 -0.066 0.000 1.241 61 C CB 1.209 28.901 27.740 -0.080 0.000 1.638 61 C HN 0.877 nan 8.230 nan 0.000 0.539 62 D N 3.199 123.596 120.400 -0.005 0.000 2.373 62 D HA 0.295 4.934 4.640 -0.000 0.000 0.227 62 D C 1.230 177.536 176.300 0.011 0.000 1.091 62 D CA -0.204 53.803 54.000 0.010 0.000 0.840 62 D CB 1.796 42.602 40.800 0.010 0.000 1.060 62 D HN 0.723 nan 8.370 nan 0.000 0.502 63 V N 2.116 122.043 119.914 0.020 0.000 3.078 63 V HA -0.108 4.012 4.120 -0.000 0.000 0.265 63 V C 1.762 177.875 176.094 0.032 0.000 1.122 63 V CA 1.899 64.213 62.300 0.024 0.000 1.141 63 V CB -1.439 30.404 31.823 0.033 0.000 0.735 63 V HN 0.670 nan 8.190 nan 0.000 0.498 64 T N -3.015 111.557 114.554 0.031 0.000 3.088 64 T HA 0.061 4.410 4.350 -0.000 0.000 0.259 64 T C 0.855 175.571 174.700 0.026 0.000 1.122 64 T CA 0.218 62.338 62.100 0.034 0.000 1.095 64 T CB -0.227 68.659 68.868 0.030 0.000 0.930 64 T HN 0.522 nan 8.240 nan 0.000 0.508 65 Q N 1.494 121.304 119.800 0.018 0.000 2.368 65 Q HA 0.360 4.700 4.340 -0.000 0.000 0.256 65 Q C 0.705 176.711 176.000 0.009 0.000 0.980 65 Q CA -0.178 55.631 55.803 0.011 0.000 0.887 65 Q CB 1.899 30.640 28.738 0.004 0.000 1.221 65 Q HN 0.592 nan 8.270 nan 0.000 0.458 66 E N 2.483 122.691 120.200 0.013 0.000 2.118 66 E HA -0.226 4.123 4.350 -0.000 0.000 0.195 66 E C 0.204 176.803 176.600 -0.001 0.000 0.992 66 E CA 1.409 57.815 56.400 0.010 0.000 0.804 66 E CB 0.508 30.218 29.700 0.016 0.000 0.741 66 E HN 0.495 nan 8.360 nan 0.000 0.458 67 D N 0.559 120.956 120.400 -0.004 0.000 2.117 67 D HA -0.149 4.490 4.640 -0.000 0.000 0.197 67 D C 1.462 177.751 176.300 -0.019 0.000 0.987 67 D CA 1.103 55.097 54.000 -0.011 0.000 0.829 67 D CB -0.383 40.411 40.800 -0.011 0.000 0.961 67 D HN 0.212 nan 8.370 nan 0.000 0.460 68 D N -0.147 120.242 120.400 -0.019 0.000 2.104 68 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 68 D C 2.223 178.503 176.300 -0.033 0.000 0.994 68 D CA 0.594 54.577 54.000 -0.029 0.000 0.830 68 D CB -0.191 40.595 40.800 -0.024 0.000 0.959 68 D HN 0.052 nan 8.370 nan 0.000 0.452 69 V N 0.365 120.265 119.914 -0.022 0.000 2.358 69 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 69 V C 2.328 178.405 176.094 -0.029 0.000 1.047 69 V CA 1.454 63.739 62.300 -0.024 0.000 1.035 69 V CB -0.403 31.411 31.823 -0.016 0.000 0.658 69 V HN 0.137 nan 8.190 nan 0.000 0.452 70 K N -0.091 120.295 120.400 -0.023 0.000 2.026 70 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 70 K C 2.296 178.876 176.600 -0.034 0.000 1.048 70 K CA 1.998 58.273 56.287 -0.021 0.000 0.929 70 K CB -0.351 32.141 32.500 -0.013 0.000 0.713 70 K HN 0.498 nan 8.250 nan 0.000 0.439 71 T N 1.778 116.307 114.554 -0.041 0.000 2.708 71 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 71 T C 1.661 176.316 174.700 -0.074 0.000 1.037 71 T CA 1.342 63.408 62.100 -0.056 0.000 1.146 71 T CB -0.254 68.581 68.868 -0.056 0.000 0.865 71 T HN 0.156 nan 8.240 nan 0.000 0.435 72 L N 1.455 122.635 121.223 -0.071 0.000 1.990 72 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 72 L C 2.422 179.239 176.870 -0.088 0.000 1.072 72 L CA 1.713 56.505 54.840 -0.079 0.000 0.755 72 L CB -0.834 41.186 42.059 -0.065 0.000 0.889 72 L HN 0.090 nan 8.230 nan 0.000 0.432 73 V N -0.562 119.300 119.914 -0.087 0.000 2.295 73 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 73 V C 2.541 178.516 176.094 -0.198 0.000 1.049 73 V CA 1.917 64.138 62.300 -0.132 0.000 1.024 73 V CB -0.830 30.944 31.823 -0.081 0.000 0.648 73 V HN 0.582 nan 8.190 nan 0.000 0.447 74 S N -0.688 114.930 115.700 -0.137 0.000 2.382 74 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 74 S C 1.973 176.483 174.600 -0.151 0.000 1.027 74 S CA 1.138 59.256 58.200 -0.136 0.000 0.991 74 S CB -0.292 62.862 63.200 -0.077 0.000 0.823 74 S HN 0.538 nan 8.310 nan 0.000 0.469 75 E N 1.281 121.399 120.200 -0.136 0.000 2.072 75 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 75 E C 2.289 178.777 176.600 -0.186 0.000 0.985 75 E CA 1.141 57.450 56.400 -0.151 0.000 0.801 75 E CB -0.702 28.920 29.700 -0.131 0.000 0.750 75 E HN 0.475 nan 8.360 nan 0.000 0.452 76 T N 1.952 116.422 114.554 -0.140 0.000 2.652 76 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 76 T C 1.922 176.552 174.700 -0.115 0.000 1.039 76 T CA 1.097 63.157 62.100 -0.066 0.000 1.153 76 T CB -0.086 68.757 68.868 -0.041 0.000 0.863 76 T HN 0.068 nan 8.240 nan 0.000 0.428 77 I N 1.270 121.708 120.570 -0.219 0.000 2.252 77 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 77 I C 2.575 178.595 176.117 -0.162 0.000 1.102 77 I CA 1.222 62.386 61.300 -0.227 0.000 1.385 77 I CB -1.121 36.638 38.000 -0.401 0.000 1.064 77 I HN 0.243 nan 8.210 nan 0.000 0.414 78 R N 1.184 121.576 120.500 -0.180 0.000 2.073 78 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 78 R C 2.455 178.613 176.300 -0.236 0.000 1.134 78 R CA 1.477 57.477 56.100 -0.167 0.000 0.952 78 R CB -0.066 30.143 30.300 -0.152 0.000 0.850 78 R HN 0.252 nan 8.270 nan 0.000 0.433 79 R N -1.222 119.040 120.500 -0.397 0.000 2.093 79 R HA -0.035 4.305 4.340 -0.000 0.000 0.224 79 R C 1.174 177.017 176.300 -0.761 0.000 1.101 79 R CA 1.279 56.954 56.100 -0.708 0.000 0.979 79 R CB 0.100 29.665 30.300 -1.226 0.000 0.877 79 R HN 0.267 nan 8.270 nan 0.000 0.441 80 F N -1.919 117.993 119.950 -0.063 0.000 2.746 80 F HA 0.373 4.900 4.527 -0.000 0.000 0.320 80 F C 1.354 177.120 175.800 -0.056 0.000 1.097 80 F CA 0.114 58.080 58.000 -0.056 0.000 1.195 80 F CB 0.728 39.692 39.000 -0.060 0.000 1.056 80 F HN 0.135 nan 8.300 nan 0.000 0.562 81 G N 1.646 110.473 108.800 0.045 0.000 2.189 81 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 81 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 81 G C 0.360 175.282 174.900 0.036 0.000 0.975 81 G CA 0.518 45.632 45.100 0.024 0.000 0.644 81 G HN 0.599 nan 8.290 nan 0.000 0.537 82 R N -2.196 118.327 120.500 0.039 0.000 2.728 82 R HA 0.765 5.105 4.340 -0.000 0.000 0.274 82 R C -2.107 174.197 176.300 0.007 0.000 1.032 82 R CA -1.175 54.945 56.100 0.034 0.000 0.866 82 R CB 0.999 31.317 30.300 0.030 0.000 1.263 82 R HN 0.810 nan 8.270 nan 0.000 0.475 83 L N 1.290 122.524 121.223 0.017 0.000 2.476 83 L HA 0.467 4.807 4.340 -0.000 0.000 0.269 83 L C -0.980 175.902 176.870 0.022 0.000 0.965 83 L CA -0.069 54.771 54.840 0.000 0.000 0.845 83 L CB 2.228 44.276 42.059 -0.018 0.000 1.259 83 L HN 0.850 nan 8.230 nan 0.000 0.403 84 D N 2.460 122.857 120.400 -0.005 0.000 2.431 84 D HA 0.165 4.805 4.640 -0.000 0.000 0.227 84 D C -0.273 176.078 176.300 0.086 0.000 1.030 84 D CA 0.485 54.500 54.000 0.026 0.000 0.897 84 D CB 1.010 41.777 40.800 -0.055 0.000 1.058 84 D HN 0.410 nan 8.370 nan 0.000 0.500 85 C N 1.314 120.638 119.300 0.040 0.000 2.701 85 C HA 0.508 4.968 4.460 -0.000 0.000 0.336 85 C C -1.219 173.731 174.990 -0.065 0.000 1.123 85 C CA -0.443 58.579 59.018 0.007 0.000 1.326 85 C CB 0.898 28.636 27.740 -0.004 0.000 1.833 85 C HN -0.098 nan 8.230 nan 0.000 0.473 86 V N 6.337 126.227 119.914 -0.039 0.000 2.384 86 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 86 V C -0.250 175.827 176.094 -0.029 0.000 1.020 86 V CA -0.363 61.913 62.300 -0.040 0.000 0.850 86 V CB 1.700 33.514 31.823 -0.015 0.000 0.987 86 V HN 0.707 nan 8.190 nan 0.000 0.436 87 V N 5.194 125.086 119.914 -0.036 0.000 2.311 87 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 87 V C 0.221 176.332 176.094 0.029 0.000 1.022 87 V CA -0.777 61.530 62.300 0.013 0.000 0.830 87 V CB 1.128 32.974 31.823 0.038 0.000 1.012 87 V HN 0.802 nan 8.190 nan 0.000 0.452 88 N N 4.169 122.891 118.700 0.037 0.000 2.555 88 N HA 0.105 4.844 4.740 -0.000 0.000 0.244 88 N C 0.662 176.207 175.510 0.058 0.000 1.114 88 N CA 0.059 53.134 53.050 0.043 0.000 0.963 88 N CB 0.927 39.437 38.487 0.039 0.000 1.276 88 N HN 0.737 nan 8.380 nan 0.000 0.510 89 N N 1.235 119.975 118.700 0.066 0.000 2.294 89 N HA 0.055 4.795 4.740 -0.000 0.000 0.186 89 N C 0.146 175.709 175.510 0.087 0.000 1.107 89 N CA -0.268 52.830 53.050 0.081 0.000 0.884 89 N CB 0.406 38.945 38.487 0.088 0.000 1.030 89 N HN 0.414 nan 8.380 nan 0.000 0.482 90 A N -0.082 122.785 122.820 0.079 0.000 2.561 90 A HA 0.510 4.830 4.320 -0.000 0.000 0.234 90 A C 0.689 178.333 177.584 0.099 0.000 1.055 90 A CA 0.796 52.884 52.037 0.086 0.000 0.756 90 A CB -0.544 18.499 19.000 0.072 0.000 0.986 90 A HN 0.491 nan 8.150 nan 0.000 0.505 91 G N 0.082 108.957 108.800 0.125 0.000 2.376 91 G HA2 0.488 4.448 3.960 -0.000 0.000 0.302 91 G HA3 0.488 4.448 3.960 -0.000 0.000 0.302 91 G C -1.565 173.479 174.900 0.239 0.000 1.586 91 G CA -0.515 44.684 45.100 0.165 0.000 0.907 91 G HN 1.516 nan 8.290 nan 0.000 0.655 92 H N 0.273 119.434 119.070 0.152 0.000 2.689 92 H HA 0.642 5.198 4.556 -0.000 0.000 0.346 92 H C -1.185 174.242 175.328 0.164 0.000 1.037 92 H CA -0.723 55.400 56.048 0.125 0.000 1.234 92 H CB 1.523 31.331 29.762 0.077 0.000 1.572 92 H HN 0.576 nan 8.280 nan 0.000 0.524 93 H N 6.676 125.436 119.070 -0.517 0.000 2.594 93 H HA 0.311 4.867 4.556 -0.000 0.000 0.304 93 H C -2.512 172.252 175.328 -0.940 0.000 1.068 93 H CA -2.235 53.337 56.048 -0.793 0.000 1.308 93 H CB 0.929 30.176 29.762 -0.859 0.000 1.409 93 H HN 0.555 nan 8.280 nan 0.000 0.460 94 P HA 0.158 nan 4.420 nan 0.000 0.274 94 P C -2.554 174.696 177.300 -0.083 0.000 1.246 94 P CA -1.312 61.626 63.100 -0.269 0.000 0.795 94 P CB -0.046 31.581 31.700 -0.122 0.000 1.006 95 P HA 0.170 nan 4.420 nan 0.000 0.271 95 P C -2.455 174.804 177.300 -0.069 0.000 1.244 95 P CA -1.258 61.787 63.100 -0.092 0.000 0.793 95 P CB -1.403 30.257 31.700 -0.067 0.000 0.984 96 P HA 0.087 nan 4.420 nan 0.000 0.267 96 P C -0.789 176.484 177.300 -0.046 0.000 1.205 96 P CA 0.499 63.561 63.100 -0.062 0.000 0.765 96 P CB 0.084 31.736 31.700 -0.081 0.000 0.828 97 Q N 1.893 121.669 119.800 -0.039 0.000 2.271 97 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 97 Q C -0.766 175.215 176.000 -0.032 0.000 1.021 97 Q CA -1.083 54.699 55.803 -0.035 0.000 0.802 97 Q CB 1.988 30.701 28.738 -0.041 0.000 1.282 97 Q HN 0.242 nan 8.270 nan 0.000 0.431 98 R N 2.298 122.785 120.500 -0.022 0.000 2.679 98 R HA 0.082 4.422 4.340 -0.000 0.000 0.268 98 R C -1.663 174.628 176.300 -0.015 0.000 1.044 98 R CA -1.178 54.913 56.100 -0.015 0.000 1.105 98 R CB 0.072 30.367 30.300 -0.008 0.000 0.989 98 R HN 0.470 nan 8.270 nan 0.000 0.447 99 P HA -0.184 nan 4.420 nan 0.000 0.215 99 P C 0.217 177.521 177.300 0.007 0.000 1.153 99 P CA 1.298 64.395 63.100 -0.004 0.000 0.853 99 P CB 0.231 31.935 31.700 0.007 0.000 0.788 100 E N 0.117 120.322 120.200 0.008 0.000 2.267 100 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 100 E C 1.591 178.197 176.600 0.010 0.000 0.998 100 E CA 1.184 57.591 56.400 0.011 0.000 0.830 100 E CB -0.878 28.827 29.700 0.009 0.000 0.751 100 E HN 0.600 nan 8.360 nan 0.000 0.491 101 E N 0.760 120.962 120.200 0.003 0.000 2.498 101 E HA 0.019 4.369 4.350 -0.000 0.000 0.203 101 E C 0.096 176.697 176.600 0.001 0.000 1.013 101 E CA 0.046 56.448 56.400 0.002 0.000 0.927 101 E CB 0.119 29.817 29.700 -0.003 0.000 1.012 101 E HN 0.160 nan 8.360 nan 0.000 0.482 102 T N 0.266 114.820 114.554 -0.001 0.000 2.828 102 T HA 0.388 4.737 4.350 -0.000 0.000 0.290 102 T C 0.397 175.118 174.700 0.036 0.000 1.019 102 T CA -0.241 61.860 62.100 0.001 0.000 1.031 102 T CB 1.590 70.442 68.868 -0.028 0.000 1.001 102 T HN 0.182 nan 8.240 nan 0.000 0.531 103 S N -0.122 115.612 115.700 0.058 0.000 2.599 103 S HA 0.710 5.180 4.470 -0.000 0.000 0.294 103 S C 1.296 175.980 174.600 0.140 0.000 1.094 103 S CA -0.578 57.670 58.200 0.080 0.000 0.931 103 S CB 1.399 64.633 63.200 0.057 0.000 1.093 103 S HN 1.097 nan 8.310 nan 0.000 0.488 104 A N 0.919 123.812 122.820 0.121 0.000 1.902 104 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 104 A C 2.221 179.873 177.584 0.113 0.000 1.181 104 A CA 1.781 53.891 52.037 0.121 0.000 0.623 104 A CB -1.188 17.838 19.000 0.045 0.000 0.818 104 A HN 0.984 nan 8.150 nan 0.000 0.443 105 Q N -0.348 119.499 119.800 0.079 0.000 2.084 105 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 105 Q C 1.997 178.051 176.000 0.090 0.000 0.978 105 Q CA 1.975 57.817 55.803 0.065 0.000 0.844 105 Q CB -0.703 28.060 28.738 0.042 0.000 0.898 105 Q HN 0.468 nan 8.270 nan 0.000 0.426 106 G N 0.260 109.119 108.800 0.099 0.000 2.418 106 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 106 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 106 G C 1.259 176.251 174.900 0.152 0.000 1.158 106 G CA 0.618 45.776 45.100 0.098 0.000 0.771 106 G HN 0.482 nan 8.290 nan 0.000 0.545 107 F N 1.032 120.991 119.950 0.014 0.000 2.102 107 F HA -0.072 4.455 4.527 0.000 0.000 0.298 107 F C 3.127 178.930 175.800 0.005 0.000 1.105 107 F CA 1.093 59.099 58.000 0.008 0.000 1.239 107 F CB 0.093 39.093 39.000 0.001 0.000 0.991 107 F HN 0.020 nan 8.300 nan 0.000 0.474 108 R N 0.016 120.647 120.500 0.217 0.000 2.083 108 R HA -0.271 4.069 4.340 -0.000 0.000 0.237 108 R C 2.225 178.582 176.300 0.095 0.000 1.137 108 R CA 1.997 58.152 56.100 0.092 0.000 0.951 108 R CB -0.764 29.557 30.300 0.035 0.000 0.851 108 R HN 0.450 nan 8.270 nan 0.000 0.434 109 Q N 0.779 120.637 119.800 0.097 0.000 2.061 109 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 109 Q C 2.041 178.099 176.000 0.098 0.000 0.984 109 Q CA 1.532 57.383 55.803 0.079 0.000 0.846 109 Q CB -0.120 28.659 28.738 0.068 0.000 0.902 109 Q HN 0.246 nan 8.270 nan 0.000 0.421 110 L N 0.306 121.607 121.223 0.130 0.000 2.141 110 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 110 L C 2.073 179.017 176.870 0.123 0.000 1.094 110 L CA 1.287 56.207 54.840 0.133 0.000 0.763 110 L CB -0.247 41.877 42.059 0.109 0.000 0.908 110 L HN 0.325 nan 8.230 nan 0.000 0.437 111 L N -0.931 120.380 121.223 0.147 0.000 2.083 111 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 111 L C 2.586 179.494 176.870 0.064 0.000 1.083 111 L CA 0.951 55.850 54.840 0.100 0.000 0.752 111 L CB -0.670 41.436 42.059 0.078 0.000 0.899 111 L HN 0.252 nan 8.230 nan 0.000 0.433 112 E N 0.282 120.519 120.200 0.062 0.000 2.058 112 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 112 E C 2.321 178.958 176.600 0.061 0.000 0.997 112 E CA 1.366 57.798 56.400 0.053 0.000 0.801 112 E CB -0.385 29.343 29.700 0.046 0.000 0.746 112 E HN 0.478 nan 8.360 nan 0.000 0.450 113 L N 0.785 122.051 121.223 0.071 0.000 2.056 113 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 113 L C 1.788 178.709 176.870 0.084 0.000 1.078 113 L CA 1.127 56.015 54.840 0.080 0.000 0.749 113 L CB -0.294 41.827 42.059 0.103 0.000 0.901 113 L HN 0.033 nan 8.230 nan 0.000 0.433 114 N N -1.422 117.324 118.700 0.076 0.000 2.368 114 N HA 0.044 4.784 4.740 -0.000 0.000 0.178 114 N C 1.329 176.861 175.510 0.036 0.000 1.076 114 N CA 0.410 53.492 53.050 0.053 0.000 0.889 114 N CB 0.621 39.116 38.487 0.013 0.000 1.040 114 N HN 0.120 nan 8.380 nan 0.000 0.463 115 L N -0.593 120.656 121.223 0.043 0.000 2.586 115 L HA 0.383 4.723 4.340 -0.000 0.000 0.204 115 L C 1.303 178.220 176.870 0.078 0.000 1.053 115 L CA 0.741 55.607 54.840 0.044 0.000 0.856 115 L CB -0.209 41.861 42.059 0.020 0.000 1.192 115 L HN -0.080 nan 8.230 nan 0.000 0.484 116 L N -0.204 121.063 121.223 0.073 0.000 2.313 116 L HA 0.081 4.421 4.340 -0.000 0.000 0.214 116 L C 2.346 179.313 176.870 0.161 0.000 1.119 116 L CA 0.933 55.841 54.840 0.113 0.000 0.809 116 L CB -1.013 41.079 42.059 0.055 0.000 0.933 116 L HN 0.455 nan 8.230 nan 0.000 0.449 117 G N -0.361 108.501 108.800 0.103 0.000 2.421 117 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 117 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 117 G C 1.578 176.524 174.900 0.076 0.000 1.171 117 G CA 1.248 46.397 45.100 0.081 0.000 0.775 117 G HN 0.222 nan 8.290 nan 0.000 0.543 118 T N 0.046 114.651 114.554 0.084 0.000 2.665 118 T HA -0.231 4.118 4.350 -0.000 0.000 0.268 118 T C 1.956 176.705 174.700 0.082 0.000 1.035 118 T CA 1.592 63.735 62.100 0.072 0.000 1.151 118 T CB -0.383 68.528 68.868 0.072 0.000 0.862 118 T HN 0.407 nan 8.240 nan 0.000 0.438 119 Y N 1.779 122.084 120.300 0.008 0.000 2.128 119 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 119 Y C 2.567 178.470 175.900 0.005 0.000 1.154 119 Y CA 1.776 59.879 58.100 0.005 0.000 1.149 119 Y CB -0.825 37.637 38.460 0.002 0.000 0.976 119 Y HN 0.103 nan 8.280 nan 0.000 0.505 120 T N 1.204 115.700 114.554 -0.097 0.000 2.701 120 T HA -0.158 4.192 4.350 -0.000 0.000 0.263 120 T C 1.773 176.384 174.700 -0.148 0.000 1.040 120 T CA 1.457 63.459 62.100 -0.164 0.000 1.147 120 T CB -0.673 68.213 68.868 0.030 0.000 0.865 120 T HN 0.335 nan 8.240 nan 0.000 0.426 121 L N 1.217 122.398 121.223 -0.070 0.000 2.046 121 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 121 L C 2.441 179.269 176.870 -0.071 0.000 1.077 121 L CA 1.921 56.730 54.840 -0.053 0.000 0.747 121 L CB -1.335 40.711 42.059 -0.021 0.000 0.896 121 L HN 0.194 nan 8.230 nan 0.000 0.432 122 T N -0.393 114.108 114.554 -0.089 0.000 2.684 122 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 122 T C 1.876 176.498 174.700 -0.130 0.000 1.036 122 T CA 1.917 63.965 62.100 -0.087 0.000 1.148 122 T CB -0.249 68.579 68.868 -0.067 0.000 0.863 122 T HN 0.352 nan 8.240 nan 0.000 0.436 123 K N 0.692 120.944 120.400 -0.246 0.000 2.032 123 K HA -0.036 4.284 4.320 -0.000 0.000 0.209 123 K C 2.174 178.687 176.600 -0.146 0.000 1.048 123 K CA 1.242 57.374 56.287 -0.257 0.000 0.927 123 K CB -0.316 31.920 32.500 -0.440 0.000 0.712 123 K HN 0.282 nan 8.250 nan 0.000 0.441 124 L N -0.028 121.130 121.223 -0.108 0.000 2.156 124 L HA -0.064 4.275 4.340 -0.000 0.000 0.208 124 L C 2.486 179.395 176.870 0.065 0.000 1.095 124 L CA 0.976 55.802 54.840 -0.023 0.000 0.770 124 L CB -0.380 41.670 42.059 -0.015 0.000 0.914 124 L HN 0.277 nan 8.230 nan 0.000 0.439 125 A N -0.260 122.586 122.820 0.042 0.000 2.016 125 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 125 A C 2.246 179.895 177.584 0.109 0.000 1.162 125 A CA 0.681 52.789 52.037 0.117 0.000 0.662 125 A CB -0.411 18.613 19.000 0.040 0.000 0.812 125 A HN 0.313 nan 8.150 nan 0.000 0.450 126 L N -0.398 120.822 121.223 -0.005 0.000 2.079 126 L HA -0.128 4.211 4.340 -0.000 0.000 0.210 126 L C -0.562 176.234 176.870 -0.124 0.000 1.081 126 L CA 1.411 56.212 54.840 -0.064 0.000 0.752 126 L CB -1.117 40.877 42.059 -0.108 0.000 0.896 126 L HN 0.239 nan 8.230 nan 0.000 0.433 127 P HA -0.197 nan 4.420 nan 0.000 0.216 127 P C 0.976 178.056 177.300 -0.367 0.000 1.150 127 P CA 1.578 64.467 63.100 -0.352 0.000 0.837 127 P CB -0.027 31.365 31.700 -0.513 0.000 0.786 128 Y N -1.414 118.852 120.300 -0.055 0.000 2.286 128 Y HA -0.009 4.540 4.550 -0.000 0.000 0.293 128 Y C 2.233 178.116 175.900 -0.027 0.000 1.124 128 Y CA 0.547 58.626 58.100 -0.035 0.000 1.178 128 Y CB -0.995 37.448 38.460 -0.029 0.000 1.010 128 Y HN -0.175 nan 8.280 nan 0.000 0.536 129 L N -0.383 120.903 121.223 0.105 0.000 2.141 129 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 129 L C 2.355 179.244 176.870 0.031 0.000 1.094 129 L CA 1.135 56.011 54.840 0.061 0.000 0.763 129 L CB -0.411 41.673 42.059 0.042 0.000 0.908 129 L HN 0.147 nan 8.230 nan 0.000 0.437 130 R N 0.422 120.912 120.500 -0.016 0.000 2.073 130 R HA -0.157 4.182 4.340 -0.000 0.000 0.234 130 R C 2.302 178.614 176.300 0.019 0.000 1.134 130 R CA 1.388 57.483 56.100 -0.008 0.000 0.952 130 R CB -0.239 30.000 30.300 -0.101 0.000 0.850 130 R HN 0.330 nan 8.270 nan 0.000 0.433 131 K N 0.344 120.743 120.400 -0.001 0.000 2.103 131 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 131 K C 2.075 178.698 176.600 0.037 0.000 1.048 131 K CA 1.832 58.129 56.287 0.017 0.000 0.930 131 K CB -0.077 32.433 32.500 0.018 0.000 0.716 131 K HN 0.203 nan 8.250 nan 0.000 0.444 132 S N 0.350 116.078 115.700 0.047 0.000 2.575 132 S HA -0.007 4.462 4.470 -0.000 0.000 0.215 132 S C 0.162 174.789 174.600 0.046 0.000 0.966 132 S CA -0.280 57.946 58.200 0.042 0.000 0.911 132 S CB 0.077 63.303 63.200 0.042 0.000 0.780 132 S HN 0.167 nan 8.310 nan 0.000 0.514 133 Q N 0.709 120.542 119.800 0.055 0.000 2.439 133 Q HA -0.129 4.211 4.340 -0.000 0.000 0.325 133 Q C 0.571 176.614 176.000 0.072 0.000 1.372 133 Q CA 0.815 56.657 55.803 0.065 0.000 0.909 133 Q CB -2.456 26.319 28.738 0.062 0.000 1.167 133 Q HN 0.743 nan 8.270 nan 0.000 0.418 134 G N 1.152 109.994 108.800 0.070 0.000 2.508 134 G HA2 0.454 4.414 3.960 -0.000 0.000 0.278 134 G HA3 0.454 4.414 3.960 -0.000 0.000 0.278 134 G C 0.235 175.181 174.900 0.076 0.000 1.389 134 G CA 0.154 45.304 45.100 0.084 0.000 1.050 134 G HN 0.537 nan 8.290 nan 0.000 0.522 135 N N -3.407 115.337 118.700 0.074 0.000 2.610 135 N HA 0.520 5.260 4.740 -0.000 0.000 0.264 135 N C -1.650 173.880 175.510 0.033 0.000 1.348 135 N CA -0.853 52.226 53.050 0.049 0.000 0.819 135 N CB 2.293 40.804 38.487 0.041 0.000 1.521 135 N HN 0.387 nan 8.380 nan 0.000 0.497 136 V N 0.958 120.886 119.914 0.023 0.000 2.495 136 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 136 V C -0.523 175.585 176.094 0.022 0.000 1.031 136 V CA -0.593 61.718 62.300 0.019 0.000 0.871 136 V CB 1.178 33.011 31.823 0.016 0.000 0.988 136 V HN 0.649 nan 8.190 nan 0.000 0.432 137 I N 4.815 125.403 120.570 0.030 0.000 2.411 137 I HA 0.432 4.602 4.170 -0.000 0.000 0.284 137 I C -0.549 175.597 176.117 0.047 0.000 1.012 137 I CA -0.486 60.841 61.300 0.044 0.000 1.119 137 I CB 1.576 39.620 38.000 0.073 0.000 1.261 137 I HN 0.535 nan 8.210 nan 0.000 0.448 138 N N 6.963 125.690 118.700 0.044 0.000 2.456 138 N HA 0.412 5.152 4.740 -0.000 0.000 0.288 138 N C -0.549 174.993 175.510 0.053 0.000 1.059 138 N CA -0.525 52.552 53.050 0.045 0.000 0.946 138 N CB 2.299 40.808 38.487 0.037 0.000 1.150 138 N HN 0.367 nan 8.380 nan 0.000 0.479 139 I N 1.241 121.848 120.570 0.060 0.000 2.281 139 I HA 0.143 4.313 4.170 -0.000 0.000 0.293 139 I C 1.290 177.443 176.117 0.060 0.000 1.085 139 I CA 0.069 61.411 61.300 0.070 0.000 1.257 139 I CB -0.228 37.823 38.000 0.086 0.000 1.430 139 I HN 0.375 nan 8.210 nan 0.000 0.489 140 S N 4.462 120.191 115.700 0.049 0.000 2.301 140 S HA 0.571 5.041 4.470 -0.000 0.000 0.245 140 S C 0.222 174.854 174.600 0.054 0.000 1.191 140 S CA -0.188 58.027 58.200 0.025 0.000 1.032 140 S CB 1.018 64.226 63.200 0.013 0.000 1.104 140 S HN 0.677 nan 8.310 nan 0.000 0.453 141 S N -0.784 114.943 115.700 0.046 0.000 2.537 141 S HA 0.353 4.823 4.470 -0.000 0.000 0.271 141 S C 0.118 174.769 174.600 0.085 0.000 1.148 141 S CA -0.514 57.750 58.200 0.106 0.000 0.868 141 S CB 1.023 64.340 63.200 0.195 0.000 1.115 141 S HN 0.631 nan 8.310 nan 0.000 0.461 142 L N 5.469 126.752 121.223 0.100 0.000 2.051 142 L HA -0.084 4.256 4.340 -0.000 0.000 0.214 142 L C 2.377 179.296 176.870 0.082 0.000 1.076 142 L CA 3.083 57.973 54.840 0.082 0.000 0.758 142 L CB -0.780 41.331 42.059 0.088 0.000 0.890 142 L HN 0.914 nan 8.230 nan 0.000 0.433 143 V N -2.550 117.434 119.914 0.118 0.000 2.913 143 V HA 0.001 4.121 4.120 -0.000 0.000 0.260 143 V C 2.322 178.453 176.094 0.062 0.000 1.098 143 V CA 1.397 63.766 62.300 0.114 0.000 1.121 143 V CB -1.876 30.059 31.823 0.187 0.000 0.714 143 V HN 0.449 nan 8.190 nan 0.000 0.487 144 G N 0.011 108.827 108.800 0.027 0.000 2.432 144 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.219 144 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.219 144 G C 1.603 176.508 174.900 0.008 0.000 1.135 144 G CA 1.083 46.177 45.100 -0.010 0.000 0.767 144 G HN 0.881 nan 8.290 nan 0.000 0.550 145 A N 0.572 123.406 122.820 0.022 0.000 1.956 145 A HA 0.328 4.648 4.320 -0.000 0.000 0.212 145 A C 2.224 179.823 177.584 0.025 0.000 1.188 145 A CA 1.166 53.216 52.037 0.021 0.000 0.675 145 A CB -0.091 18.923 19.000 0.023 0.000 0.845 145 A HN 0.668 nan 8.150 nan 0.000 0.455 146 I N -4.875 115.715 120.570 0.034 0.000 4.139 146 I HA 0.547 4.717 4.170 -0.000 0.000 0.335 146 I C 0.884 177.025 176.117 0.040 0.000 1.327 146 I CA 0.183 61.503 61.300 0.035 0.000 1.112 146 I CB 0.121 38.143 38.000 0.037 0.000 1.058 146 I HN 0.410 nan 8.210 nan 0.000 0.396 147 G N 1.793 110.620 108.800 0.045 0.000 2.795 147 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.664 147 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.664 147 G C -0.956 173.984 174.900 0.067 0.000 1.381 147 G CA -0.045 45.085 45.100 0.049 0.000 0.853 147 G HN 0.732 nan 8.290 nan 0.000 0.545 148 Q N -0.922 118.918 119.800 0.067 0.000 2.426 148 Q HA 0.634 4.974 4.340 -0.000 0.000 0.278 148 Q C -0.044 175.987 176.000 0.051 0.000 1.007 148 Q CA -0.274 55.574 55.803 0.075 0.000 0.850 148 Q CB 1.812 30.622 28.738 0.120 0.000 1.427 148 Q HN 2.124 nan 8.270 nan 0.000 0.391 149 A N 2.288 125.132 122.820 0.040 0.000 2.407 149 A HA 0.229 4.549 4.320 -0.000 0.000 0.248 149 A C -0.104 177.488 177.584 0.014 0.000 1.082 149 A CA 0.411 52.462 52.037 0.023 0.000 0.785 149 A CB 0.315 19.326 19.000 0.019 0.000 1.020 149 A HN 0.936 nan 8.150 nan 0.000 0.489 150 Q N -1.198 118.603 119.800 0.002 0.000 2.453 150 Q HA -0.243 4.097 4.340 -0.000 0.000 0.294 150 Q C 0.221 176.213 176.000 -0.013 0.000 1.295 150 Q CA 0.817 56.613 55.803 -0.011 0.000 0.853 150 Q CB -1.768 26.959 28.738 -0.018 0.000 1.193 150 Q HN 1.569 nan 8.270 nan 0.000 0.461 151 A N -0.869 121.942 122.820 -0.015 0.000 3.019 151 A HA 0.382 4.701 4.320 -0.000 0.000 0.202 151 A C 0.701 178.242 177.584 -0.071 0.000 0.924 151 A CA -0.076 51.940 52.037 -0.035 0.000 1.156 151 A CB 0.430 19.446 19.000 0.026 0.000 1.265 151 A HN 0.144 nan 8.150 nan 0.000 0.526 152 V N 0.845 120.693 119.914 -0.111 0.000 2.255 152 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 152 V C -0.132 175.767 176.094 -0.325 0.000 1.051 152 V CA 2.989 65.202 62.300 -0.145 0.000 1.018 152 V CB -0.919 30.842 31.823 -0.104 0.000 0.641 152 V HN 0.487 nan 8.190 nan 0.000 0.445 153 P HA -0.192 nan 4.420 nan 0.000 0.215 153 P C 1.560 178.602 177.300 -0.429 0.000 1.157 153 P CA 1.530 64.009 63.100 -1.036 0.000 0.868 153 P CB -0.156 30.990 31.700 -0.924 0.000 0.788 154 Y N 0.418 120.486 120.300 -0.386 0.000 2.097 154 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 154 Y C 2.146 177.919 175.900 -0.211 0.000 1.152 154 Y CA 1.405 59.304 58.100 -0.335 0.000 1.136 154 Y CB -1.072 37.038 38.460 -0.584 0.000 0.975 154 Y HN -0.302 nan 8.280 nan 0.000 0.498 155 V N 0.443 120.283 119.914 -0.122 0.000 2.332 155 V HA -0.370 3.750 4.120 -0.000 0.000 0.248 155 V C 2.665 178.687 176.094 -0.120 0.000 1.055 155 V CA 1.862 64.098 62.300 -0.106 0.000 1.038 155 V CB -1.640 30.182 31.823 -0.003 0.000 0.651 155 V HN 0.586 nan 8.190 nan 0.000 0.450 156 A N 0.742 123.523 122.820 -0.066 0.000 1.883 156 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 156 A C 2.544 180.130 177.584 0.005 0.000 1.186 156 A CA 2.770 54.834 52.037 0.044 0.000 0.624 156 A CB -1.150 18.008 19.000 0.263 0.000 0.822 156 A HN 0.654 nan 8.150 nan 0.000 0.444 157 T N -2.406 112.115 114.554 -0.055 0.000 2.788 157 T HA -0.140 4.209 4.350 -0.000 0.000 0.268 157 T C 1.741 176.343 174.700 -0.162 0.000 1.044 157 T CA 1.599 63.645 62.100 -0.090 0.000 1.139 157 T CB -0.213 68.582 68.868 -0.122 0.000 0.867 157 T HN 0.324 nan 8.240 nan 0.000 0.454 158 K N 0.990 121.221 120.400 -0.282 0.000 2.243 158 K HA 0.228 4.548 4.320 -0.000 0.000 0.201 158 K C 2.628 179.163 176.600 -0.107 0.000 1.051 158 K CA 1.008 57.157 56.287 -0.231 0.000 0.970 158 K CB -0.937 31.355 32.500 -0.346 0.000 0.755 158 K HN 0.542 nan 8.250 nan 0.000 0.465 159 G N 1.415 110.166 108.800 -0.082 0.000 2.408 159 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 159 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 159 G C 1.700 176.586 174.900 -0.023 0.000 1.150 159 G CA 1.042 46.121 45.100 -0.034 0.000 0.776 159 G HN 0.334 nan 8.290 nan 0.000 0.542 160 A N 0.260 123.065 122.820 -0.024 0.000 1.883 160 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 160 A C 2.612 180.190 177.584 -0.010 0.000 1.186 160 A CA 1.878 53.906 52.037 -0.015 0.000 0.624 160 A CB -0.750 18.243 19.000 -0.013 0.000 0.822 160 A HN 0.249 nan 8.150 nan 0.000 0.444 161 V N -0.287 119.616 119.914 -0.019 0.000 2.287 161 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 161 V C 2.778 178.874 176.094 0.004 0.000 1.053 161 V CA 2.562 64.859 62.300 -0.003 0.000 1.027 161 V CB -1.199 30.616 31.823 -0.013 0.000 0.646 161 V HN 0.627 nan 8.190 nan 0.000 0.447 162 T N 0.155 114.707 114.554 -0.004 0.000 2.746 162 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 162 T C 2.025 176.729 174.700 0.006 0.000 1.039 162 T CA 1.554 63.656 62.100 0.004 0.000 1.142 162 T CB -0.394 68.475 68.868 0.001 0.000 0.866 162 T HN 0.571 nan 8.240 nan 0.000 0.444 163 A N 1.300 124.122 122.820 0.003 0.000 1.898 163 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 163 A C 2.312 179.902 177.584 0.010 0.000 1.181 163 A CA 1.628 53.667 52.037 0.004 0.000 0.620 163 A CB -0.715 18.285 19.000 0.000 0.000 0.819 163 A HN 0.487 nan 8.150 nan 0.000 0.442 164 M N -0.427 119.182 119.600 0.015 0.000 2.149 164 M HA -0.159 4.320 4.480 -0.000 0.000 0.261 164 M C 2.057 178.377 176.300 0.033 0.000 1.064 164 M CA 2.146 57.463 55.300 0.029 0.000 1.102 164 M CB -0.416 32.209 32.600 0.042 0.000 1.369 164 M HN 0.444 nan 8.290 nan 0.000 0.408 165 T N 0.994 115.564 114.554 0.027 0.000 2.685 165 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 165 T C 1.650 176.360 174.700 0.018 0.000 1.034 165 T CA 1.908 64.022 62.100 0.023 0.000 1.149 165 T CB -0.225 68.654 68.868 0.020 0.000 0.860 165 T HN 0.491 nan 8.240 nan 0.000 0.449 166 K N 0.760 121.168 120.400 0.013 0.000 2.062 166 K HA 0.143 4.463 4.320 -0.000 0.000 0.205 166 K C 2.731 179.337 176.600 0.011 0.000 1.051 166 K CA 0.986 57.277 56.287 0.007 0.000 0.941 166 K CB -0.236 32.266 32.500 0.003 0.000 0.719 166 K HN 0.277 nan 8.250 nan 0.000 0.440 167 A N 1.476 124.306 122.820 0.017 0.000 1.877 167 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 167 A C 2.119 179.721 177.584 0.030 0.000 1.186 167 A CA 1.206 53.256 52.037 0.022 0.000 0.620 167 A CB -0.592 18.423 19.000 0.025 0.000 0.822 167 A HN 0.192 nan 8.150 nan 0.000 0.443 168 L N -0.255 120.990 121.223 0.035 0.000 2.046 168 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 168 L C 2.788 179.679 176.870 0.036 0.000 1.077 168 L CA 1.940 56.804 54.840 0.040 0.000 0.747 168 L CB -0.711 41.373 42.059 0.041 0.000 0.896 168 L HN 0.385 nan 8.230 nan 0.000 0.432 169 A N -0.661 122.174 122.820 0.024 0.000 1.927 169 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 169 A C 2.287 179.882 177.584 0.019 0.000 1.185 169 A CA 2.343 54.390 52.037 0.016 0.000 0.639 169 A CB -0.913 18.086 19.000 -0.001 0.000 0.820 169 A HN 0.494 nan 8.150 nan 0.000 0.451 170 L N -0.965 120.269 121.223 0.018 0.000 2.044 170 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 170 L C 2.128 179.018 176.870 0.033 0.000 1.075 170 L CA 1.351 56.200 54.840 0.015 0.000 0.747 170 L CB -0.561 41.505 42.059 0.010 0.000 0.903 170 L HN 0.273 nan 8.230 nan 0.000 0.435 171 D N -0.162 120.269 120.400 0.051 0.000 2.182 171 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 171 D C 1.933 178.322 176.300 0.149 0.000 0.986 171 D CA 1.084 55.134 54.000 0.084 0.000 0.847 171 D CB 0.018 40.865 40.800 0.078 0.000 0.942 171 D HN 0.267 nan 8.370 nan 0.000 0.467 172 E N -0.206 120.074 120.200 0.133 0.000 2.472 172 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 172 E C 1.895 178.599 176.600 0.174 0.000 1.033 172 E CA 0.060 56.587 56.400 0.212 0.000 0.886 172 E CB 0.262 30.034 29.700 0.119 0.000 0.944 172 E HN 0.250 nan 8.360 nan 0.000 0.492 173 S N 1.178 116.925 115.700 0.077 0.000 2.399 173 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 173 S C -0.753 173.834 174.600 -0.021 0.000 1.022 173 S CA 0.532 58.748 58.200 0.028 0.000 0.983 173 S CB -1.320 61.880 63.200 -0.000 0.000 0.803 173 S HN 0.096 nan 8.310 nan 0.000 0.480 174 P HA -0.026 nan 4.420 nan 0.000 0.222 174 P C 0.327 177.379 177.300 -0.413 0.000 1.147 174 P CA 0.949 63.876 63.100 -0.288 0.000 0.790 174 P CB -0.231 31.200 31.700 -0.448 0.000 0.780 175 Y N -2.023 118.278 120.300 0.002 0.000 2.457 175 Y HA 0.363 4.913 4.550 -0.000 0.000 0.263 175 Y C 1.832 177.736 175.900 0.007 0.000 1.164 175 Y CA 0.287 58.388 58.100 0.001 0.000 1.274 175 Y CB -0.468 37.988 38.460 -0.005 0.000 1.097 175 Y HN -0.052 nan 8.280 nan 0.000 0.523 176 G N 0.393 109.248 108.800 0.092 0.000 2.155 176 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 176 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 176 G C -0.199 174.753 174.900 0.086 0.000 0.983 176 G CA 0.286 45.432 45.100 0.076 0.000 0.676 176 G HN 0.146 nan 8.290 nan 0.000 0.528 177 V N 1.661 121.639 119.914 0.106 0.000 2.348 177 V HA 0.398 4.518 4.120 -0.000 0.000 0.270 177 V C 1.060 177.187 176.094 0.055 0.000 1.037 177 V CA -0.556 61.791 62.300 0.079 0.000 0.872 177 V CB 0.924 32.793 31.823 0.077 0.000 1.002 177 V HN 0.403 nan 8.190 nan 0.000 0.464 178 R N 3.460 123.983 120.500 0.038 0.000 2.441 178 R HA 0.656 4.996 4.340 -0.000 0.000 0.284 178 R C -1.054 175.254 176.300 0.014 0.000 1.070 178 R CA -0.464 55.646 56.100 0.015 0.000 1.047 178 R CB 1.444 31.744 30.300 -0.000 0.000 1.016 178 R HN 0.495 nan 8.270 nan 0.000 0.477 179 V N 3.522 123.439 119.914 0.006 0.000 2.488 179 V HA 0.316 4.436 4.120 -0.000 0.000 0.293 179 V C -0.660 175.436 176.094 0.004 0.000 1.027 179 V CA -0.916 61.390 62.300 0.010 0.000 0.862 179 V CB 1.435 33.269 31.823 0.017 0.000 1.008 179 V HN 0.779 nan 8.190 nan 0.000 0.428 180 N N 2.216 120.920 118.700 0.007 0.000 2.405 180 N HA 0.761 5.501 4.740 -0.000 0.000 0.285 180 N C -0.893 174.631 175.510 0.023 0.000 1.262 180 N CA -0.315 52.740 53.050 0.009 0.000 0.773 180 N CB 2.593 41.080 38.487 -0.001 0.000 1.490 180 N HN 0.840 nan 8.380 nan 0.000 0.486 181 C N -0.758 118.560 119.300 0.029 0.000 2.889 181 C HA 0.788 5.248 4.460 -0.000 0.000 0.307 181 C C -0.440 174.579 174.990 0.049 0.000 1.251 181 C CA -0.843 58.198 59.018 0.039 0.000 1.593 181 C CB 0.033 27.793 27.740 0.032 0.000 2.104 181 C HN 0.637 nan 8.230 nan 0.000 0.476 182 I N 2.136 122.741 120.570 0.058 0.000 2.433 182 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 182 I C 0.130 176.285 176.117 0.063 0.000 1.001 182 I CA 0.034 61.373 61.300 0.065 0.000 1.119 182 I CB 2.105 40.150 38.000 0.075 0.000 1.289 182 I HN 0.766 nan 8.210 nan 0.000 0.438 183 S N 7.022 122.759 115.700 0.062 0.000 2.516 183 S HA 0.408 4.878 4.470 -0.000 0.000 0.268 183 S C -2.472 172.174 174.600 0.076 0.000 1.251 183 S CA -1.227 57.012 58.200 0.066 0.000 1.153 183 S CB 0.660 63.892 63.200 0.053 0.000 1.009 183 S HN 0.296 nan 8.310 nan 0.000 0.479 184 P HA 0.322 nan 4.420 nan 0.000 0.274 184 P C 0.665 178.034 177.300 0.115 0.000 1.231 184 P CA -0.171 62.987 63.100 0.097 0.000 0.790 184 P CB 0.734 32.499 31.700 0.108 0.000 0.951 185 G N 1.450 110.314 108.800 0.107 0.000 3.380 185 G HA2 0.089 4.049 3.960 -0.000 0.000 0.188 185 G HA3 0.089 4.049 3.960 -0.000 0.000 0.188 185 G C -0.205 174.793 174.900 0.163 0.000 1.892 185 G CA -0.183 44.992 45.100 0.125 0.000 0.912 185 G HN 0.444 nan 8.290 nan 0.000 0.609 186 N N 1.411 120.203 118.700 0.154 0.000 2.406 186 N HA 0.311 5.050 4.740 -0.000 0.000 0.251 186 N C -0.844 174.717 175.510 0.085 0.000 1.069 186 N CA 0.003 53.170 53.050 0.195 0.000 0.947 186 N CB 1.441 40.016 38.487 0.147 0.000 1.111 186 N HN 0.065 nan 8.380 nan 0.000 0.497 187 I N 1.828 122.482 120.570 0.139 0.000 2.406 187 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 187 I C 0.241 176.417 176.117 0.099 0.000 0.999 187 I CA -0.804 60.558 61.300 0.104 0.000 1.124 187 I CB 1.513 39.584 38.000 0.119 0.000 1.289 187 I HN 0.390 nan 8.210 nan 0.000 0.441 188 W N 8.387 129.600 121.300 -0.145 0.000 2.419 188 W HA 0.325 4.985 4.660 -0.000 0.000 0.312 188 W C -0.680 175.833 176.519 -0.009 0.000 1.323 188 W CA 0.075 57.324 57.345 -0.161 0.000 1.293 188 W CB 1.002 30.338 29.460 -0.205 0.000 1.324 188 W HN 0.716 nan 8.180 nan 0.000 0.512 189 T N 2.816 117.024 114.554 -0.576 0.000 2.841 189 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 189 T C -2.303 172.023 174.700 -0.623 0.000 1.166 189 T CA -1.525 60.317 62.100 -0.431 0.000 1.007 189 T CB 2.206 70.993 68.868 -0.136 0.000 1.253 189 T HN 0.080 nan 8.240 nan 0.000 0.511 190 P HA 0.009 nan 4.420 nan 0.000 0.218 190 P C 1.700 178.871 177.300 -0.216 0.000 1.149 190 P CA 0.235 63.165 63.100 -0.282 0.000 0.817 190 P CB -0.008 31.605 31.700 -0.145 0.000 0.785 191 L N -1.618 119.509 121.223 -0.160 0.000 1.990 191 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 191 L C 2.274 179.049 176.870 -0.159 0.000 1.072 191 L CA 1.901 56.669 54.840 -0.121 0.000 0.755 191 L CB -1.307 40.705 42.059 -0.078 0.000 0.889 191 L HN -0.044 nan 8.230 nan 0.000 0.432 192 W N 0.608 121.711 121.300 -0.329 0.000 2.318 192 W HA -0.305 4.355 4.660 -0.001 0.000 0.313 192 W C 2.766 179.108 176.519 -0.294 0.000 1.221 192 W CA 2.333 59.495 57.345 -0.306 0.000 1.266 192 W CB -0.113 29.159 29.460 -0.313 0.000 1.150 192 W HN 0.378 nan 8.180 nan 0.000 0.496 193 E N 0.098 120.199 120.200 -0.165 0.000 2.051 193 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 193 E C 1.836 178.434 176.600 -0.003 0.000 0.991 193 E CA 1.984 58.343 56.400 -0.068 0.000 0.799 193 E CB -0.238 29.304 29.700 -0.263 0.000 0.748 193 E HN 0.366 nan 8.360 nan 0.000 0.449 194 E N 0.076 120.233 120.200 -0.071 0.000 2.058 194 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 194 E C 2.090 178.646 176.600 -0.073 0.000 0.997 194 E CA 1.049 57.416 56.400 -0.055 0.000 0.801 194 E CB -0.083 29.580 29.700 -0.061 0.000 0.746 194 E HN 0.192 nan 8.360 nan 0.000 0.450 195 L N 0.874 122.007 121.223 -0.150 0.000 1.990 195 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 195 L C 2.376 179.147 176.870 -0.166 0.000 1.072 195 L CA 2.121 56.826 54.840 -0.226 0.000 0.755 195 L CB -1.302 40.494 42.059 -0.439 0.000 0.889 195 L HN 0.122 nan 8.230 nan 0.000 0.432 196 A N -0.906 121.856 122.820 -0.097 0.000 1.940 196 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 196 A C 2.424 180.039 177.584 0.051 0.000 1.176 196 A CA 1.871 53.936 52.037 0.046 0.000 0.631 196 A CB -0.899 18.301 19.000 0.334 0.000 0.814 196 A HN 0.438 nan 8.150 nan 0.000 0.446 197 A N -0.433 122.414 122.820 0.045 0.000 2.070 197 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 197 A C 1.992 179.582 177.584 0.010 0.000 1.159 197 A CA 1.338 53.398 52.037 0.037 0.000 0.656 197 A CB -0.547 18.472 19.000 0.032 0.000 0.800 197 A HN 0.504 nan 8.150 nan 0.000 0.453 198 L N -0.492 120.722 121.223 -0.016 0.000 2.376 198 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 198 L C 0.658 177.517 176.870 -0.019 0.000 1.133 198 L CA -0.083 54.743 54.840 -0.025 0.000 0.816 198 L CB -0.442 41.588 42.059 -0.049 0.000 0.933 198 L HN 0.369 nan 8.230 nan 0.000 0.449 199 M N 0.085 119.678 119.600 -0.012 0.000 2.255 199 M HA 0.183 4.662 4.480 -0.000 0.000 0.336 199 M C -1.127 175.178 176.300 0.008 0.000 1.135 199 M CA -2.189 53.108 55.300 -0.004 0.000 1.145 199 M CB -0.167 32.435 32.600 0.005 0.000 1.473 199 M HN -0.259 nan 8.290 nan 0.000 0.462 200 P HA -0.126 nan 4.420 nan 0.000 0.215 200 P C 0.025 177.335 177.300 0.018 0.000 1.153 200 P CA 1.542 64.649 63.100 0.010 0.000 0.853 200 P CB 0.167 31.872 31.700 0.008 0.000 0.788 201 D N -1.490 118.924 120.400 0.023 0.000 2.404 201 D HA 0.199 4.839 4.640 -0.000 0.000 0.267 201 D C -2.010 174.318 176.300 0.047 0.000 1.194 201 D CA -2.399 51.619 54.000 0.030 0.000 0.910 201 D CB 0.852 41.667 40.800 0.025 0.000 1.090 201 D HN -0.117 nan 8.370 nan 0.000 0.511 202 P HA -0.059 nan 4.420 nan 0.000 0.216 202 P C 1.434 178.802 177.300 0.112 0.000 1.153 202 P CA 0.804 63.959 63.100 0.092 0.000 0.848 202 P CB 0.478 32.233 31.700 0.092 0.000 0.787 203 R N -0.366 120.179 120.500 0.075 0.000 2.091 203 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 203 R C 2.322 178.649 176.300 0.045 0.000 1.136 203 R CA 1.697 57.829 56.100 0.053 0.000 0.959 203 R CB -1.054 29.260 30.300 0.024 0.000 0.856 203 R HN 0.117 nan 8.270 nan 0.000 0.437 204 A N -0.092 122.755 122.820 0.045 0.000 1.933 204 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 204 A C 2.136 179.762 177.584 0.071 0.000 1.175 204 A CA 1.835 53.897 52.037 0.041 0.000 0.628 204 A CB -0.390 18.630 19.000 0.034 0.000 0.814 204 A HN 0.268 nan 8.150 nan 0.000 0.444 205 S N -0.481 115.284 115.700 0.107 0.000 2.406 205 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 205 S C 1.752 176.527 174.600 0.292 0.000 1.020 205 S CA 1.147 59.451 58.200 0.173 0.000 0.965 205 S CB -0.381 62.912 63.200 0.154 0.000 0.798 205 S HN 0.547 nan 8.310 nan 0.000 0.488 206 I N 0.961 121.679 120.570 0.246 0.000 2.252 206 I HA -0.133 4.036 4.170 -0.000 0.000 0.245 206 I C 2.762 178.848 176.117 -0.051 0.000 1.102 206 I CA 0.920 62.300 61.300 0.133 0.000 1.385 206 I CB -0.220 37.804 38.000 0.040 0.000 1.064 206 I HN 0.189 nan 8.210 nan 0.000 0.414 207 R N 0.897 121.383 120.500 -0.023 0.000 2.083 207 R HA -0.256 4.084 4.340 -0.000 0.000 0.237 207 R C 2.223 178.512 176.300 -0.018 0.000 1.137 207 R CA 2.087 58.158 56.100 -0.048 0.000 0.951 207 R CB -0.264 30.020 30.300 -0.027 0.000 0.851 207 R HN 0.367 nan 8.270 nan 0.000 0.434 208 E N -1.037 119.187 120.200 0.040 0.000 2.118 208 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 208 E C 1.774 178.424 176.600 0.083 0.000 0.992 208 E CA 1.436 57.875 56.400 0.064 0.000 0.804 208 E CB -0.276 29.481 29.700 0.094 0.000 0.741 208 E HN 0.527 nan 8.360 nan 0.000 0.458 209 G N 0.432 109.306 108.800 0.124 0.000 2.408 209 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 209 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 209 G C 1.516 176.367 174.900 -0.081 0.000 1.150 209 G CA 0.780 45.939 45.100 0.099 0.000 0.776 209 G HN 0.191 nan 8.290 nan 0.000 0.542 210 M N -0.059 119.451 119.600 -0.151 0.000 2.132 210 M HA 0.116 4.596 4.480 -0.000 0.000 0.263 210 M C 2.252 178.505 176.300 -0.079 0.000 1.065 210 M CA 1.096 56.302 55.300 -0.157 0.000 1.122 210 M CB -0.237 32.254 32.600 -0.182 0.000 1.365 210 M HN 0.104 nan 8.290 nan 0.000 0.411 211 L N -0.537 120.659 121.223 -0.045 0.000 2.610 211 L HA 0.039 4.379 4.340 -0.000 0.000 0.232 211 L C 2.391 179.262 176.870 0.003 0.000 1.149 211 L CA -0.068 54.760 54.840 -0.020 0.000 0.872 211 L CB -0.723 41.329 42.059 -0.011 0.000 0.992 211 L HN 0.242 nan 8.230 nan 0.000 0.447 212 A N -0.773 122.057 122.820 0.016 0.000 2.168 212 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 212 A C 0.839 178.439 177.584 0.026 0.000 1.152 212 A CA 0.606 52.665 52.037 0.037 0.000 0.716 212 A CB -0.160 18.883 19.000 0.072 0.000 0.794 212 A HN 0.315 nan 8.150 nan 0.000 0.465 213 Q N -0.783 119.020 119.800 0.005 0.000 2.256 213 Q HA 0.413 4.753 4.340 -0.000 0.000 0.257 213 Q C -1.996 173.999 176.000 -0.007 0.000 0.936 213 Q CA -2.310 53.492 55.803 -0.001 0.000 0.903 213 Q CB 1.191 29.921 28.738 -0.014 0.000 1.263 213 Q HN 0.035 nan 8.270 nan 0.000 0.440 214 P HA -0.188 nan 4.420 nan 0.000 0.217 214 P C 0.528 177.818 177.300 -0.016 0.000 1.148 214 P CA 1.274 64.370 63.100 -0.007 0.000 0.828 214 P CB 0.224 31.921 31.700 -0.005 0.000 0.783 215 L N -2.357 118.853 121.223 -0.021 0.000 2.353 215 L HA -0.008 4.332 4.340 -0.000 0.000 0.220 215 L C 1.723 178.569 176.870 -0.040 0.000 1.133 215 L CA 1.115 55.938 54.840 -0.029 0.000 0.798 215 L CB -1.280 40.761 42.059 -0.030 0.000 0.922 215 L HN 0.171 nan 8.230 nan 0.000 0.445 216 G N 1.061 109.836 108.800 -0.042 0.000 2.148 216 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 216 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 216 G C 0.308 175.160 174.900 -0.081 0.000 0.981 216 G CA 0.576 45.643 45.100 -0.054 0.000 0.670 216 G HN 0.572 nan 8.290 nan 0.000 0.528 217 R N -1.620 118.828 120.500 -0.086 0.000 2.817 217 R HA 0.846 5.186 4.340 -0.000 0.000 0.268 217 R C -0.040 176.190 176.300 -0.116 0.000 1.027 217 R CA -1.284 54.743 56.100 -0.121 0.000 0.928 217 R CB 0.855 31.089 30.300 -0.110 0.000 1.228 217 R HN 0.131 nan 8.270 nan 0.000 0.469 218 M N 0.607 120.113 119.600 -0.157 0.000 2.371 218 M HA 0.388 4.868 4.480 -0.000 0.000 0.301 218 M C 0.704 176.972 176.300 -0.054 0.000 1.173 218 M CA -0.526 54.701 55.300 -0.122 0.000 1.020 218 M CB 1.598 34.080 32.600 -0.197 0.000 1.490 218 M HN 0.878 nan 8.290 nan 0.000 0.485 219 G N 0.339 109.134 108.800 -0.008 0.000 2.547 219 G HA2 0.452 4.412 3.960 -0.000 0.000 0.291 219 G HA3 0.452 4.412 3.960 -0.000 0.000 0.291 219 G C -1.074 173.858 174.900 0.053 0.000 1.211 219 G CA -0.526 44.585 45.100 0.019 0.000 0.950 219 G HN 0.659 nan 8.290 nan 0.000 0.504 220 Q N -0.044 119.784 119.800 0.046 0.000 2.337 220 Q HA 0.245 4.585 4.340 -0.000 0.000 0.266 220 Q C -1.796 174.235 176.000 0.051 0.000 1.023 220 Q CA -1.770 54.069 55.803 0.059 0.000 0.829 220 Q CB 2.984 31.746 28.738 0.041 0.000 1.306 220 Q HN 0.191 nan 8.270 nan 0.000 0.449 221 P HA -0.269 nan 4.420 nan 0.000 0.217 221 P C 0.774 178.097 177.300 0.037 0.000 1.151 221 P CA 1.689 64.818 63.100 0.048 0.000 0.849 221 P CB 0.205 31.931 31.700 0.043 0.000 0.787 222 A N -0.196 122.641 122.820 0.029 0.000 1.978 222 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 222 A C 2.116 179.701 177.584 0.002 0.000 1.170 222 A CA 1.789 53.834 52.037 0.013 0.000 0.636 222 A CB -1.119 17.887 19.000 0.009 0.000 0.810 222 A HN 0.235 nan 8.150 nan 0.000 0.448 223 E N -0.475 119.730 120.200 0.008 0.000 2.107 223 E HA -0.082 4.267 4.350 -0.000 0.000 0.191 223 E C 1.938 178.542 176.600 0.007 0.000 0.982 223 E CA 1.112 57.512 56.400 0.000 0.000 0.809 223 E CB -0.201 29.500 29.700 0.003 0.000 0.756 223 E HN 0.431 nan 8.360 nan 0.000 0.459 224 V N 0.882 120.811 119.914 0.025 0.000 2.407 224 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 224 V C 2.348 178.458 176.094 0.026 0.000 1.055 224 V CA 1.904 64.227 62.300 0.038 0.000 1.049 224 V CB -1.006 30.852 31.823 0.058 0.000 0.662 224 V HN 0.391 nan 8.190 nan 0.000 0.455 225 G N -0.178 108.629 108.800 0.011 0.000 2.418 225 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 225 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 225 G C 1.784 176.619 174.900 -0.109 0.000 1.158 225 G CA 1.068 46.151 45.100 -0.028 0.000 0.771 225 G HN 0.602 nan 8.290 nan 0.000 0.545 226 A N 1.313 124.088 122.820 -0.074 0.000 1.883 226 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 226 A C 2.843 180.406 177.584 -0.036 0.000 1.186 226 A CA 2.441 54.431 52.037 -0.078 0.000 0.624 226 A CB -0.906 18.062 19.000 -0.053 0.000 0.822 226 A HN 0.856 nan 8.150 nan 0.000 0.444 227 A N -0.272 122.550 122.820 0.003 0.000 1.940 227 A HA 0.119 4.439 4.320 -0.000 0.000 0.219 227 A C 2.490 180.134 177.584 0.100 0.000 1.176 227 A CA 2.244 54.328 52.037 0.079 0.000 0.631 227 A CB -0.961 18.079 19.000 0.066 0.000 0.814 227 A HN 1.086 nan 8.150 nan 0.000 0.446 228 A N -0.746 122.084 122.820 0.016 0.000 1.898 228 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 228 A C 2.202 179.706 177.584 -0.134 0.000 1.181 228 A CA 1.629 53.680 52.037 0.024 0.000 0.620 228 A CB -0.821 18.258 19.000 0.131 0.000 0.819 228 A HN 0.379 nan 8.150 nan 0.000 0.442 229 V N -0.914 118.742 119.914 -0.429 0.000 2.427 229 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 229 V C 2.255 178.200 176.094 -0.249 0.000 1.051 229 V CA 1.984 63.908 62.300 -0.626 0.000 1.048 229 V CB -0.978 30.450 31.823 -0.658 0.000 0.666 229 V HN 0.646 nan 8.190 nan 0.000 0.456 230 F N 0.748 120.572 119.950 -0.210 0.000 2.069 230 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 230 F C 2.044 177.791 175.800 -0.089 0.000 1.113 230 F CA 1.763 59.691 58.000 -0.119 0.000 1.214 230 F CB -0.480 38.473 39.000 -0.077 0.000 0.978 230 F HN 0.034 nan 8.300 nan 0.000 0.474 231 L N 0.025 121.059 121.223 -0.314 0.000 2.042 231 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 231 L C 2.813 179.508 176.870 -0.292 0.000 1.076 231 L CA 1.324 55.945 54.840 -0.365 0.000 0.749 231 L CB -1.242 40.757 42.059 -0.101 0.000 0.893 231 L HN 0.311 nan 8.230 nan 0.000 0.432 232 A N -0.312 122.376 122.820 -0.219 0.000 1.873 232 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 232 A C 2.465 179.815 177.584 -0.390 0.000 1.186 232 A CA 2.064 53.933 52.037 -0.279 0.000 0.616 232 A CB -0.510 18.291 19.000 -0.331 0.000 0.823 232 A HN 0.506 nan 8.150 nan 0.000 0.442 233 S N -1.793 113.657 115.700 -0.417 0.000 2.497 233 S HA 0.163 4.633 4.470 -0.000 0.000 0.218 233 S C 1.128 175.676 174.600 -0.086 0.000 1.023 233 S CA 0.770 58.838 58.200 -0.219 0.000 0.913 233 S CB 0.089 63.192 63.200 -0.160 0.000 0.800 233 S HN 0.588 nan 8.310 nan 0.000 0.505 234 E N 0.257 120.328 120.200 -0.215 0.000 2.603 234 E HA 0.392 4.742 4.350 -0.000 0.000 0.224 234 E C 0.361 176.782 176.600 -0.297 0.000 0.896 234 E CA 0.292 56.598 56.400 -0.156 0.000 1.224 234 E CB 0.961 30.680 29.700 0.032 0.000 1.206 234 E HN 0.474 nan 8.360 nan 0.000 0.576 235 A N 1.660 124.129 122.820 -0.586 0.000 3.117 235 A HA 0.122 4.442 4.320 -0.000 0.000 0.255 235 A C 0.580 178.068 177.584 -0.159 0.000 1.583 235 A CA -0.245 51.490 52.037 -0.503 0.000 1.234 235 A CB -0.480 18.061 19.000 -0.766 0.000 1.076 235 A HN 0.068 nan 8.150 nan 0.000 0.653 236 N N -0.361 118.313 118.700 -0.043 0.000 2.550 236 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 236 N C 0.204 175.808 175.510 0.157 0.000 1.110 236 N CA 0.793 53.868 53.050 0.041 0.000 0.912 236 N CB -0.093 38.425 38.487 0.052 0.000 0.968 236 N HN 0.623 nan 8.380 nan 0.000 0.448 237 F N 0.630 120.564 119.950 -0.028 0.000 2.668 237 F HA 0.301 4.828 4.527 -0.000 0.000 0.301 237 F C -0.360 175.436 175.800 -0.006 0.000 1.106 237 F CA -1.107 56.888 58.000 -0.008 0.000 1.289 237 F CB 0.105 39.109 39.000 0.006 0.000 1.006 237 F HN -0.222 nan 8.300 nan 0.000 0.535 238 C N 0.430 119.698 119.300 -0.054 0.000 2.298 238 C HA 0.709 5.168 4.460 -0.000 0.000 0.323 238 C C 0.285 175.215 174.990 -0.100 0.000 1.284 238 C CA -0.521 58.435 59.018 -0.103 0.000 1.577 238 C CB 0.537 28.242 27.740 -0.058 0.000 2.249 238 C HN 0.418 nan 8.230 nan 0.000 0.497 239 T N 0.753 115.238 114.554 -0.116 0.000 2.956 239 T HA 0.571 4.921 4.350 -0.000 0.000 0.312 239 T C 0.528 175.191 174.700 -0.062 0.000 1.151 239 T CA 0.891 62.948 62.100 -0.072 0.000 1.024 239 T CB 1.138 69.967 68.868 -0.066 0.000 1.140 239 T HN 1.658 nan 8.240 nan 0.000 0.473 240 G N 3.103 111.884 108.800 -0.032 0.000 2.155 240 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.257 240 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.257 240 G C 0.274 175.164 174.900 -0.016 0.000 0.983 240 G CA 0.569 45.657 45.100 -0.021 0.000 0.676 240 G HN 1.284 nan 8.290 nan 0.000 0.528 241 I N -2.219 118.343 120.570 -0.013 0.000 2.612 241 I HA 0.785 4.955 4.170 -0.000 0.000 0.295 241 I C 0.118 176.245 176.117 0.017 0.000 1.011 241 I CA -0.979 60.322 61.300 0.002 0.000 1.326 241 I CB 1.502 39.510 38.000 0.012 0.000 1.427 241 I HN 0.093 nan 8.210 nan 0.000 0.537 242 E N 5.178 125.392 120.200 0.023 0.000 2.101 242 E HA 0.302 4.652 4.350 -0.000 0.000 0.260 242 E C -1.544 175.081 176.600 0.040 0.000 0.897 242 E CA -0.927 55.491 56.400 0.030 0.000 0.744 242 E CB 1.363 31.077 29.700 0.023 0.000 1.140 242 E HN 0.661 nan 8.360 nan 0.000 0.419 243 L N 6.300 127.556 121.223 0.054 0.000 2.260 243 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 243 L C -1.195 175.707 176.870 0.053 0.000 1.057 243 L CA -0.229 54.649 54.840 0.064 0.000 0.811 243 L CB 0.733 42.850 42.059 0.097 0.000 1.184 243 L HN 0.621 nan 8.230 nan 0.000 0.429 244 L N 6.337 127.585 121.223 0.041 0.000 2.281 244 L HA 0.372 4.712 4.340 -0.000 0.000 0.285 244 L C -0.402 176.487 176.870 0.031 0.000 1.074 244 L CA -0.590 54.272 54.840 0.037 0.000 0.817 244 L CB 1.282 43.358 42.059 0.028 0.000 1.168 244 L HN 0.335 nan 8.230 nan 0.000 0.434 245 V N 2.667 122.605 119.914 0.039 0.000 2.260 245 V HA 0.155 4.275 4.120 -0.000 0.000 0.263 245 V C 0.715 176.834 176.094 0.040 0.000 1.036 245 V CA 0.004 62.324 62.300 0.033 0.000 0.874 245 V CB 0.770 32.616 31.823 0.039 0.000 1.116 245 V HN 0.964 nan 8.190 nan 0.000 0.454 246 T N -2.005 112.568 114.554 0.031 0.000 3.087 246 T HA 0.251 4.601 4.350 -0.000 0.000 0.283 246 T C 1.418 176.132 174.700 0.024 0.000 0.956 246 T CA 0.644 62.767 62.100 0.038 0.000 0.894 246 T CB 0.638 69.531 68.868 0.041 0.000 1.160 246 T HN 1.182 nan 8.240 nan 0.000 0.532 247 G N 1.358 110.164 108.800 0.010 0.000 2.258 247 G HA2 0.123 4.083 3.960 -0.000 0.000 0.274 247 G HA3 0.123 4.083 3.960 -0.000 0.000 0.274 247 G C 1.209 176.109 174.900 -0.001 0.000 1.021 247 G CA 0.573 45.672 45.100 -0.002 0.000 0.798 247 G HN 1.910 nan 8.290 nan 0.000 0.507 248 G N -1.907 106.895 108.800 0.003 0.000 2.136 248 G HA2 0.094 4.054 3.960 -0.000 0.000 0.242 248 G HA3 0.094 4.054 3.960 -0.000 0.000 0.242 248 G C 1.459 176.363 174.900 0.006 0.000 0.989 248 G CA 1.163 46.263 45.100 0.001 0.000 0.682 248 G HN 2.056 nan 8.290 nan 0.000 0.522 249 A N 0.538 123.368 122.820 0.017 0.000 2.019 249 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 249 A C 2.161 179.760 177.584 0.024 0.000 1.164 249 A CA 2.112 54.165 52.037 0.026 0.000 0.644 249 A CB -0.211 18.815 19.000 0.043 0.000 0.805 249 A HN 0.951 nan 8.150 nan 0.000 0.449 250 E N 0.303 120.514 120.200 0.018 0.000 2.482 250 E HA 0.012 4.361 4.350 -0.000 0.000 0.196 250 E C 0.203 176.796 176.600 -0.013 0.000 1.047 250 E CA 0.064 56.469 56.400 0.009 0.000 0.869 250 E CB -0.483 29.223 29.700 0.010 0.000 0.836 250 E HN 0.583 nan 8.360 nan 0.000 0.520 251 L N 0.949 122.162 121.223 -0.016 0.000 2.334 251 L HA 0.513 4.853 4.340 -0.000 0.000 0.277 251 L C 0.917 177.757 176.870 -0.050 0.000 1.075 251 L CA 0.229 55.046 54.840 -0.038 0.000 0.804 251 L CB 1.407 43.449 42.059 -0.027 0.000 1.174 251 L HN 0.264 nan 8.230 nan 0.000 0.438 252 G N 1.257 109.992 108.800 -0.107 0.000 2.828 252 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.463 252 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.463 252 G C -1.014 173.803 174.900 -0.138 0.000 1.394 252 G CA -0.721 44.295 45.100 -0.139 0.000 0.862 252 G HN 0.390 nan 8.290 nan 0.000 0.540 253 Y N 0.452 120.758 120.300 0.009 0.000 2.301 253 Y HA 0.534 5.084 4.550 -0.000 0.000 0.328 253 Y C 1.396 177.303 175.900 0.011 0.000 1.242 253 Y CA 0.998 59.104 58.100 0.010 0.000 1.323 253 Y CB 1.373 39.838 38.460 0.008 0.000 1.266 253 Y HN 1.013 nan 8.280 nan 0.000 0.527 254 G N -0.516 108.400 108.800 0.193 0.000 3.085 254 G HA2 0.460 4.420 3.960 -0.000 0.000 0.264 254 G HA3 0.460 4.420 3.960 -0.000 0.000 0.264 254 G C -1.843 173.106 174.900 0.082 0.000 1.206 254 G CA -0.814 44.349 45.100 0.105 0.000 0.809 254 G HN 0.638 nan 8.290 nan 0.000 0.592 255 C N 0.387 119.723 119.300 0.060 0.000 2.335 255 C HA 0.656 5.116 4.460 -0.000 0.000 0.318 255 C C 0.608 175.625 174.990 0.045 0.000 1.150 255 C CA -0.828 58.215 59.018 0.043 0.000 1.466 255 C CB 0.732 28.491 27.740 0.033 0.000 2.024 255 C HN 0.606 nan 8.230 nan 0.000 0.429 256 K N 1.093 121.519 120.400 0.045 0.000 2.380 256 K HA 0.444 4.764 4.320 -0.000 0.000 0.198 256 K C 0.796 177.416 176.600 0.033 0.000 1.070 256 K CA 0.333 56.646 56.287 0.044 0.000 1.040 256 K CB 0.523 33.056 32.500 0.055 0.000 0.903 256 K HN 0.786 nan 8.250 nan 0.000 0.549 257 A N -0.217 122.618 122.820 0.025 0.000 2.389 257 A HA 0.824 5.144 4.320 -0.000 0.000 0.293 257 A C -0.453 177.140 177.584 0.015 0.000 1.186 257 A CA -0.142 51.906 52.037 0.018 0.000 0.828 257 A CB 1.232 20.240 19.000 0.014 0.000 1.369 257 A HN 0.104 nan 8.150 nan 0.000 0.446 258 S N 0.000 115.707 115.700 0.011 0.000 2.498 258 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 258 S CA 0.000 58.205 58.200 0.008 0.000 1.107 258 S CB 0.000 63.206 63.200 0.010 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517