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 3gaf_1_D DATA FIRST_RESID 5 DATA SEQUENCE SPFHLNDAVA IVTGAAAGIG RAIAGTFAKA GASVVVTDLK SEGAEAVAAA DATA SEQUENCE IRQAGGKAIG LECNVTDEQH REAVIKAALD QFGKITVLVN NAGGGGPKPF DATA SEQUENCE DMPMSDFEWA FKLNLFSLFR LSQLAAPHMQ KAGGGAILNI SSMAGENTNV DATA SEQUENCE RMASYGSSKA AVNHLTRNIA FDVGPMGIRV NAIAPGAIKT DXXXXVLTPE DATA SEQUENCE IERAMLKHTP LGRLGEAQDI ANAALFLCSP AAAWISGQVL TVSGGGVQE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.774 174.600 0.290 0.000 1.055 5 S CA 0.000 58.383 58.200 0.305 0.000 1.107 5 S CB 0.000 63.460 63.200 0.433 0.000 0.593 6 P HA 0.272 nan 4.420 nan 0.000 0.249 6 P C 0.479 177.696 177.300 -0.139 0.000 1.229 6 P CA 0.225 63.329 63.100 0.005 0.000 0.788 6 P CB -0.279 31.361 31.700 -0.100 0.000 1.072 7 F N -0.919 119.019 119.950 -0.020 0.000 2.692 7 F HA 0.172 4.699 4.527 0.000 0.000 0.303 7 F C 0.986 176.617 175.800 -0.281 0.000 1.114 7 F CA -0.329 57.600 58.000 -0.119 0.000 1.361 7 F CB -0.427 38.496 39.000 -0.128 0.000 1.063 7 F HN -0.013 nan 8.300 nan 0.000 0.550 8 H N -0.403 118.711 119.070 0.074 0.000 2.502 8 H HA 0.385 4.941 4.556 0.000 0.000 0.338 8 H C -0.219 175.063 175.328 -0.077 0.000 1.155 8 H CA -0.719 55.331 56.048 0.003 0.000 1.237 8 H CB 1.370 31.141 29.762 0.016 0.000 1.534 8 H HN -0.206 nan 8.280 nan 0.000 0.523 9 L N 2.630 123.869 121.223 0.027 0.000 3.029 9 L HA 0.165 4.506 4.340 0.000 0.000 0.231 9 L C -0.261 176.588 176.870 -0.036 0.000 1.327 9 L CA -0.382 54.412 54.840 -0.077 0.000 1.166 9 L CB -1.304 40.644 42.059 -0.186 0.000 1.532 9 L HN 0.551 nan 8.230 nan 0.000 0.473 10 N N 1.626 120.323 118.700 -0.004 0.000 2.452 10 N HA 0.136 4.876 4.740 0.000 0.000 0.266 10 N C 0.775 176.265 175.510 -0.034 0.000 1.175 10 N CA 0.926 53.964 53.050 -0.020 0.000 0.945 10 N CB 0.507 38.980 38.487 -0.022 0.000 1.063 10 N HN 0.470 nan 8.380 nan 0.000 0.472 11 D N -0.637 119.738 120.400 -0.041 0.000 2.708 11 D HA -0.121 4.519 4.640 0.000 0.000 0.236 11 D C 0.268 176.536 176.300 -0.053 0.000 1.146 11 D CA 1.017 54.991 54.000 -0.044 0.000 0.662 11 D CB -1.563 39.221 40.800 -0.027 0.000 1.059 11 D HN 0.796 nan 8.370 nan 0.000 0.428 12 A N -0.747 122.030 122.820 -0.071 0.000 2.293 12 A HA 0.825 5.146 4.320 0.000 0.000 0.302 12 A C 0.354 177.877 177.584 -0.102 0.000 1.119 12 A CA 0.009 52.002 52.037 -0.073 0.000 0.823 12 A CB 1.894 20.843 19.000 -0.085 0.000 1.097 12 A HN 1.280 nan 8.150 nan 0.000 0.491 13 V N 1.305 121.175 119.914 -0.073 0.000 2.378 13 V HA 0.628 4.749 4.120 0.000 0.000 0.288 13 V C 0.280 176.364 176.094 -0.017 0.000 1.016 13 V CA -0.218 62.026 62.300 -0.093 0.000 0.840 13 V CB 0.994 32.795 31.823 -0.037 0.000 0.994 13 V HN 1.157 nan 8.190 nan 0.000 0.431 14 A N 6.163 128.981 122.820 -0.004 0.000 2.318 14 A HA 0.887 5.207 4.320 0.000 0.000 0.317 14 A C -0.695 176.934 177.584 0.075 0.000 1.159 14 A CA -0.524 51.563 52.037 0.084 0.000 0.799 14 A CB 0.721 19.856 19.000 0.225 0.000 1.194 14 A HN 0.774 nan 8.150 nan 0.000 0.479 15 I N 2.195 122.808 120.570 0.072 0.000 2.365 15 I HA 0.407 4.577 4.170 0.000 0.000 0.291 15 I C -0.566 175.566 176.117 0.025 0.000 1.004 15 I CA -0.411 60.921 61.300 0.054 0.000 1.311 15 I CB 1.751 39.780 38.000 0.049 0.000 1.401 15 I HN 0.294 nan 8.210 nan 0.000 0.491 16 V N 4.696 124.609 119.914 -0.002 0.000 2.443 16 V HA 0.360 4.480 4.120 0.000 0.000 0.293 16 V C 0.179 176.257 176.094 -0.028 0.000 1.021 16 V CA -0.674 61.596 62.300 -0.050 0.000 0.848 16 V CB 1.658 33.409 31.823 -0.120 0.000 0.998 16 V HN 0.865 nan 8.190 nan 0.000 0.424 17 T N 0.577 115.118 114.554 -0.023 0.000 2.918 17 T HA 0.593 4.943 4.350 0.000 0.000 0.283 17 T C 1.008 175.700 174.700 -0.013 0.000 1.001 17 T CA 0.218 62.315 62.100 -0.006 0.000 1.041 17 T CB 1.520 70.391 68.868 0.005 0.000 1.028 17 T HN 1.924 nan 8.240 nan 0.000 0.511 18 G N 0.586 109.387 108.800 0.003 0.000 2.395 18 G HA2 0.003 3.963 3.960 0.000 0.000 0.300 18 G HA3 0.003 3.963 3.960 0.000 0.000 0.300 18 G C 0.522 175.416 174.900 -0.010 0.000 0.998 18 G CA 0.021 45.123 45.100 0.003 0.000 1.046 18 G HN 1.574 nan 8.290 nan 0.000 0.513 19 A N -0.922 121.891 122.820 -0.013 0.000 2.577 19 A HA 0.788 5.109 4.320 0.000 0.000 0.280 19 A C 1.955 179.531 177.584 -0.013 0.000 1.331 19 A CA 1.065 53.087 52.037 -0.026 0.000 0.935 19 A CB -0.049 18.927 19.000 -0.040 0.000 1.082 19 A HN 1.628 nan 8.150 nan 0.000 0.525 20 A N -0.231 122.588 122.820 -0.003 0.000 1.898 20 A HA 0.553 4.873 4.320 0.000 0.000 0.214 20 A C 1.394 178.977 177.584 -0.001 0.000 1.183 20 A CA 1.475 53.513 52.037 0.002 0.000 0.622 20 A CB -0.233 18.772 19.000 0.009 0.000 0.824 20 A HN 1.183 nan 8.150 nan 0.000 0.444 21 A N -3.381 119.437 122.820 -0.003 0.000 2.475 21 A HA 0.671 4.992 4.320 0.000 0.000 0.281 21 A C 1.143 178.721 177.584 -0.009 0.000 1.263 21 A CA 0.099 52.133 52.037 -0.004 0.000 0.776 21 A CB -0.221 18.779 19.000 -0.000 0.000 1.347 21 A HN 2.043 nan 8.150 nan 0.000 0.443 22 G N -0.500 108.296 108.800 -0.007 0.000 2.614 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.303 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.303 22 G C 1.000 175.891 174.900 -0.016 0.000 1.270 22 G CA 0.834 45.929 45.100 -0.009 0.000 0.988 22 G HN 1.164 nan 8.290 nan 0.000 0.551 23 I N 1.538 122.097 120.570 -0.017 0.000 2.208 23 I HA -0.095 4.076 4.170 0.000 0.000 0.245 23 I C 3.031 179.116 176.117 -0.054 0.000 1.097 23 I CA 2.102 63.386 61.300 -0.026 0.000 1.363 23 I CB -0.581 37.407 38.000 -0.020 0.000 1.051 23 I HN 0.615 nan 8.210 nan 0.000 0.413 24 G N 0.025 108.791 108.800 -0.055 0.000 2.421 24 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 24 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 24 G C 1.730 176.578 174.900 -0.086 0.000 1.143 24 G CA 0.415 45.465 45.100 -0.083 0.000 0.784 24 G HN 0.282 nan 8.290 nan 0.000 0.541 25 R N 0.519 120.987 120.500 -0.052 0.000 2.075 25 R HA 0.079 4.419 4.340 0.000 0.000 0.232 25 R C 2.768 179.041 176.300 -0.046 0.000 1.126 25 R CA 1.520 57.596 56.100 -0.040 0.000 0.963 25 R CB -0.389 29.900 30.300 -0.019 0.000 0.858 25 R HN 0.227 nan 8.270 nan 0.000 0.435 26 A N 1.028 123.822 122.820 -0.043 0.000 1.933 26 A HA -0.109 4.212 4.320 0.000 0.000 0.218 26 A C 2.167 179.715 177.584 -0.060 0.000 1.175 26 A CA 1.339 53.358 52.037 -0.030 0.000 0.628 26 A CB -0.474 18.517 19.000 -0.014 0.000 0.814 26 A HN 0.386 nan 8.150 nan 0.000 0.444 27 I N -0.346 120.135 120.570 -0.150 0.000 2.179 27 I HA -0.285 3.885 4.170 0.000 0.000 0.242 27 I C 2.988 178.839 176.117 -0.443 0.000 1.088 27 I CA 1.074 62.152 61.300 -0.370 0.000 1.357 27 I CB -0.330 37.357 38.000 -0.522 0.000 1.051 27 I HN 0.370 nan 8.210 nan 0.000 0.409 28 A N 0.854 123.517 122.820 -0.261 0.000 1.902 28 A HA -0.121 4.199 4.320 0.000 0.000 0.217 28 A C 2.421 180.001 177.584 -0.006 0.000 1.181 28 A CA 1.902 53.861 52.037 -0.129 0.000 0.623 28 A CB -1.437 17.517 19.000 -0.076 0.000 0.818 28 A HN 0.458 nan 8.150 nan 0.000 0.443 29 G N -0.892 107.908 108.800 0.000 0.000 2.433 29 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 29 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 29 G C 1.597 176.550 174.900 0.089 0.000 1.186 29 G CA 1.719 46.843 45.100 0.041 0.000 0.779 29 G HN 0.422 nan 8.290 nan 0.000 0.543 30 T N 1.218 115.839 114.554 0.113 0.000 2.720 30 T HA -0.122 4.229 4.350 0.000 0.000 0.268 30 T C 2.068 176.951 174.700 0.305 0.000 1.037 30 T CA 1.188 63.404 62.100 0.193 0.000 1.144 30 T CB -0.299 68.705 68.868 0.226 0.000 0.864 30 T HN 0.146 nan 8.240 nan 0.000 0.444 31 F N 1.546 121.504 119.950 0.013 0.000 2.186 31 F HA 0.173 4.700 4.527 0.001 0.000 0.299 31 F C 2.606 178.406 175.800 -0.001 0.000 1.090 31 F CA -0.060 57.944 58.000 0.006 0.000 1.307 31 F CB -1.246 37.751 39.000 -0.005 0.000 1.019 31 F HN 0.146 nan 8.300 nan 0.000 0.489 32 A N 0.382 123.314 122.820 0.187 0.000 1.877 32 A HA -0.192 4.128 4.320 0.000 0.000 0.216 32 A C 2.432 180.059 177.584 0.072 0.000 1.186 32 A CA 2.641 54.730 52.037 0.086 0.000 0.620 32 A CB -1.224 17.815 19.000 0.064 0.000 0.822 32 A HN 0.301 nan 8.150 nan 0.000 0.443 33 K N -0.520 119.934 120.400 0.090 0.000 2.103 33 K HA 0.168 4.489 4.320 0.000 0.000 0.207 33 K C 2.172 178.834 176.600 0.103 0.000 1.048 33 K CA 1.919 58.255 56.287 0.083 0.000 0.930 33 K CB -1.324 31.224 32.500 0.081 0.000 0.716 33 K HN 1.003 nan 8.250 nan 0.000 0.444 34 A N -0.921 121.960 122.820 0.102 0.000 2.206 34 A HA 0.431 4.751 4.320 0.000 0.000 0.211 34 A C 1.952 179.605 177.584 0.115 0.000 1.158 34 A CA 1.291 53.408 52.037 0.133 0.000 0.761 34 A CB -0.447 18.551 19.000 -0.002 0.000 0.801 34 A HN 1.632 nan 8.150 nan 0.000 0.473 35 G N -2.586 106.245 108.800 0.053 0.000 2.154 35 G HA2 0.202 4.163 3.960 0.000 0.000 0.186 35 G HA3 0.202 4.163 3.960 0.000 0.000 0.186 35 G C 0.255 175.135 174.900 -0.033 0.000 1.000 35 G CA 0.049 45.156 45.100 0.011 0.000 0.664 35 G HN 1.437 nan 8.290 nan 0.000 0.513 36 A N 0.383 123.181 122.820 -0.036 0.000 2.354 36 A HA 0.738 5.059 4.320 0.000 0.000 0.269 36 A C 0.807 178.304 177.584 -0.145 0.000 1.109 36 A CA 0.623 52.613 52.037 -0.077 0.000 0.800 36 A CB 0.542 19.528 19.000 -0.022 0.000 1.045 36 A HN 1.133 nan 8.150 nan 0.000 0.489 37 S N 0.858 116.375 115.700 -0.304 0.000 2.474 37 S HA 0.399 4.869 4.470 0.000 0.000 0.276 37 S C -0.199 174.072 174.600 -0.548 0.000 1.227 37 S CA -0.454 57.353 58.200 -0.655 0.000 1.050 37 S CB 0.772 63.213 63.200 -1.266 0.000 0.939 37 S HN 0.520 nan 8.310 nan 0.000 0.490 38 V N 4.454 124.173 119.914 -0.325 0.000 2.384 38 V HA 0.296 4.417 4.120 0.000 0.000 0.287 38 V C -0.209 175.940 176.094 0.093 0.000 1.020 38 V CA -0.721 61.544 62.300 -0.059 0.000 0.850 38 V CB 1.762 33.597 31.823 0.020 0.000 0.987 38 V HN 0.691 nan 8.190 nan 0.000 0.436 39 V N 6.449 126.443 119.914 0.134 0.000 2.334 39 V HA 0.303 4.424 4.120 0.000 0.000 0.267 39 V C 0.111 176.255 176.094 0.084 0.000 1.040 39 V CA -0.378 62.024 62.300 0.170 0.000 0.866 39 V CB 1.402 33.330 31.823 0.176 0.000 1.019 39 V HN 0.610 nan 8.190 nan 0.000 0.468 40 V N 5.119 125.075 119.914 0.070 0.000 2.509 40 V HA 0.625 4.745 4.120 0.000 0.000 0.284 40 V C 0.527 176.638 176.094 0.029 0.000 1.047 40 V CA -0.122 62.198 62.300 0.034 0.000 0.952 40 V CB 1.792 33.632 31.823 0.028 0.000 0.988 40 V HN 0.999 nan 8.190 nan 0.000 0.469 41 T N 1.032 115.597 114.554 0.019 0.000 2.916 41 T HA 0.799 5.149 4.350 0.000 0.000 0.292 41 T C -1.153 173.560 174.700 0.022 0.000 1.055 41 T CA -0.629 61.484 62.100 0.022 0.000 1.009 41 T CB 2.401 71.286 68.868 0.029 0.000 1.118 41 T HN 0.746 nan 8.240 nan 0.000 0.497 42 D N -0.070 120.348 120.400 0.031 0.000 2.694 42 D HA 0.301 4.941 4.640 0.000 0.000 0.260 42 D C 0.810 177.144 176.300 0.057 0.000 1.250 42 D CA -0.756 53.267 54.000 0.037 0.000 0.763 42 D CB 1.140 41.956 40.800 0.026 0.000 1.311 42 D HN 0.507 nan 8.370 nan 0.000 0.420 43 L N 0.488 121.751 121.223 0.066 0.000 2.012 43 L HA 0.003 4.343 4.340 0.000 0.000 0.210 43 L C 1.209 178.122 176.870 0.071 0.000 1.073 43 L CA 1.748 56.639 54.840 0.086 0.000 0.748 43 L CB -0.523 41.584 42.059 0.081 0.000 0.891 43 L HN 0.514 nan 8.230 nan 0.000 0.431 44 K N -0.282 120.147 120.400 0.048 0.000 2.267 44 K HA 0.258 4.578 4.320 0.000 0.000 0.282 44 K C 1.087 177.703 176.600 0.027 0.000 1.078 44 K CA 0.311 56.619 56.287 0.036 0.000 0.903 44 K CB 0.419 32.936 32.500 0.028 0.000 1.111 44 K HN 0.365 nan 8.250 nan 0.000 0.475 45 S N 0.689 116.402 115.700 0.021 0.000 2.400 45 S HA -0.208 4.262 4.470 0.000 0.000 0.232 45 S C 2.112 176.718 174.600 0.010 0.000 1.025 45 S CA 1.729 59.935 58.200 0.010 0.000 0.993 45 S CB -0.319 62.881 63.200 0.000 0.000 0.808 45 S HN 1.003 nan 8.310 nan 0.000 0.478 46 E N 1.711 121.917 120.200 0.011 0.000 2.051 46 E HA 0.064 4.414 4.350 0.000 0.000 0.192 46 E C 2.285 178.892 176.600 0.011 0.000 0.991 46 E CA 1.411 57.817 56.400 0.010 0.000 0.799 46 E CB -1.884 27.822 29.700 0.010 0.000 0.748 46 E HN 0.727 nan 8.360 nan 0.000 0.449 47 G N 0.475 109.283 108.800 0.013 0.000 2.421 47 G HA2 -0.001 3.959 3.960 0.000 0.000 0.216 47 G HA3 -0.001 3.959 3.960 0.000 0.000 0.216 47 G C 2.062 176.970 174.900 0.012 0.000 1.171 47 G CA 2.109 47.216 45.100 0.012 0.000 0.775 47 G HN 0.935 nan 8.290 nan 0.000 0.543 48 A N 0.716 123.544 122.820 0.014 0.000 1.902 48 A HA -0.000 4.320 4.320 0.000 0.000 0.217 48 A C 2.182 179.776 177.584 0.016 0.000 1.181 48 A CA 1.931 53.977 52.037 0.014 0.000 0.623 48 A CB -0.345 18.665 19.000 0.015 0.000 0.818 48 A HN 0.465 nan 8.150 nan 0.000 0.443 49 E N -0.297 119.911 120.200 0.014 0.000 2.072 49 E HA -0.012 4.338 4.350 0.000 0.000 0.190 49 E C 2.365 178.975 176.600 0.016 0.000 0.982 49 E CA 0.687 57.095 56.400 0.014 0.000 0.803 49 E CB -0.293 29.413 29.700 0.009 0.000 0.755 49 E HN 0.598 nan 8.360 nan 0.000 0.453 50 A N 1.177 124.005 122.820 0.013 0.000 1.859 50 A HA -0.228 4.092 4.320 0.000 0.000 0.217 50 A C 2.537 180.130 177.584 0.015 0.000 1.198 50 A CA 1.797 53.842 52.037 0.013 0.000 0.629 50 A CB -1.078 17.928 19.000 0.011 0.000 0.830 50 A HN 0.137 nan 8.150 nan 0.000 0.446 51 V N -0.188 119.734 119.914 0.014 0.000 2.324 51 V HA -0.310 3.811 4.120 0.000 0.000 0.250 51 V C 3.026 179.134 176.094 0.023 0.000 1.060 51 V CA 2.249 64.558 62.300 0.015 0.000 1.042 51 V CB -1.314 30.514 31.823 0.009 0.000 0.650 51 V HN 0.672 nan 8.190 nan 0.000 0.450 52 A N -0.376 122.461 122.820 0.029 0.000 1.969 52 A HA -0.015 4.305 4.320 0.000 0.000 0.218 52 A C 2.400 180.009 177.584 0.041 0.000 1.169 52 A CA 1.830 53.893 52.037 0.043 0.000 0.635 52 A CB -0.621 18.410 19.000 0.052 0.000 0.810 52 A HN 0.573 nan 8.150 nan 0.000 0.445 53 A N -0.039 122.799 122.820 0.031 0.000 1.898 53 A HA 0.198 4.518 4.320 0.000 0.000 0.216 53 A C 2.473 180.073 177.584 0.027 0.000 1.181 53 A CA 1.884 53.938 52.037 0.027 0.000 0.620 53 A CB -0.948 18.064 19.000 0.020 0.000 0.819 53 A HN 1.018 nan 8.150 nan 0.000 0.442 54 A N -0.227 122.608 122.820 0.024 0.000 1.969 54 A HA -0.031 4.289 4.320 0.000 0.000 0.218 54 A C 2.076 179.676 177.584 0.028 0.000 1.169 54 A CA 1.400 53.451 52.037 0.023 0.000 0.635 54 A CB -0.567 18.444 19.000 0.019 0.000 0.810 54 A HN 0.504 nan 8.150 nan 0.000 0.445 55 I N -1.128 119.462 120.570 0.033 0.000 2.202 55 I HA -0.240 3.930 4.170 0.000 0.000 0.242 55 I C 2.791 178.932 176.117 0.040 0.000 1.091 55 I CA 1.242 62.565 61.300 0.038 0.000 1.368 55 I CB -0.305 37.721 38.000 0.044 0.000 1.058 55 I HN 0.272 nan 8.210 nan 0.000 0.410 56 R N 0.413 120.940 120.500 0.044 0.000 2.081 56 R HA -0.191 4.150 4.340 0.000 0.000 0.235 56 R C 2.341 178.661 176.300 0.033 0.000 1.131 56 R CA 1.424 57.550 56.100 0.044 0.000 0.960 56 R CB -0.311 30.017 30.300 0.047 0.000 0.856 56 R HN 0.456 nan 8.270 nan 0.000 0.436 57 Q N -0.304 119.513 119.800 0.028 0.000 2.133 57 Q HA -0.171 4.169 4.340 0.000 0.000 0.208 57 Q C 1.702 177.716 176.000 0.023 0.000 0.991 57 Q CA 1.855 57.672 55.803 0.023 0.000 0.867 57 Q CB -0.114 28.636 28.738 0.020 0.000 0.911 57 Q HN 0.343 nan 8.270 nan 0.000 0.417 58 A N -0.580 122.255 122.820 0.026 0.000 2.278 58 A HA 0.376 4.696 4.320 0.000 0.000 0.212 58 A C 1.275 178.874 177.584 0.026 0.000 1.213 58 A CA 0.646 52.698 52.037 0.025 0.000 0.840 58 A CB -0.064 18.952 19.000 0.027 0.000 0.866 58 A HN 0.461 nan 8.150 nan 0.000 0.489 59 G N -2.113 106.703 108.800 0.027 0.000 2.144 59 G HA2 0.017 3.977 3.960 0.000 0.000 0.218 59 G HA3 0.017 3.977 3.960 0.000 0.000 0.218 59 G C 0.601 175.517 174.900 0.028 0.000 0.988 59 G CA 0.158 45.274 45.100 0.026 0.000 0.659 59 G HN 1.305 nan 8.290 nan 0.000 0.522 60 G N -0.691 108.129 108.800 0.033 0.000 2.613 60 G HA2 0.656 4.616 3.960 0.000 0.000 0.303 60 G HA3 0.656 4.616 3.960 0.000 0.000 0.303 60 G C -0.384 174.541 174.900 0.042 0.000 1.312 60 G CA -0.799 44.320 45.100 0.031 0.000 1.036 60 G HN 0.330 nan 8.290 nan 0.000 0.513 61 K N -0.177 120.240 120.400 0.027 0.000 2.358 61 K HA 0.659 4.979 4.320 0.000 0.000 0.260 61 K C -0.770 175.875 176.600 0.075 0.000 0.956 61 K CA -0.365 55.962 56.287 0.067 0.000 0.834 61 K CB 2.064 34.579 32.500 0.025 0.000 1.102 61 K HN 0.652 nan 8.250 nan 0.000 0.431 62 A N 3.169 126.117 122.820 0.213 0.000 2.594 62 A HA 0.648 4.969 4.320 0.000 0.000 0.296 62 A C -1.158 176.576 177.584 0.251 0.000 1.061 62 A CA -0.894 51.279 52.037 0.228 0.000 0.689 62 A CB 0.902 19.968 19.000 0.111 0.000 1.280 62 A HN 0.815 nan 8.150 nan 0.000 0.406 63 I N -0.843 119.876 120.570 0.248 0.000 2.957 63 I HA 0.981 5.151 4.170 0.000 0.000 0.310 63 I C 0.147 176.313 176.117 0.082 0.000 1.063 63 I CA -1.095 60.272 61.300 0.112 0.000 1.033 63 I CB 2.530 40.546 38.000 0.026 0.000 1.230 63 I HN 0.778 nan 8.210 nan 0.000 0.447 64 G N 4.240 113.064 108.800 0.040 0.000 2.530 64 G HA2 0.717 4.677 3.960 0.000 0.000 0.316 64 G HA3 0.717 4.677 3.960 0.000 0.000 0.316 64 G C -1.383 173.522 174.900 0.009 0.000 1.298 64 G CA -0.656 44.461 45.100 0.028 0.000 0.948 64 G HN 0.598 nan 8.290 nan 0.000 0.486 65 L N 0.687 121.914 121.223 0.007 0.000 2.388 65 L HA 0.478 4.818 4.340 0.000 0.000 0.264 65 L C 0.126 176.989 176.870 -0.011 0.000 0.998 65 L CA -0.919 53.914 54.840 -0.012 0.000 0.817 65 L CB 2.834 44.885 42.059 -0.014 0.000 1.338 65 L HN 0.541 nan 8.230 nan 0.000 0.414 66 E N 1.309 121.489 120.200 -0.034 0.000 2.338 66 E HA 0.224 4.575 4.350 0.000 0.000 0.272 66 E C -1.525 175.058 176.600 -0.028 0.000 1.029 66 E CA -0.151 56.235 56.400 -0.024 0.000 0.872 66 E CB 1.331 31.002 29.700 -0.049 0.000 1.015 66 E HN 0.577 nan 8.360 nan 0.000 0.417 67 C N 6.041 125.386 119.300 0.076 0.000 2.833 67 C HA 0.256 4.716 4.460 0.000 0.000 0.383 67 C C -0.875 174.267 174.990 0.253 0.000 1.058 67 C CA -0.988 58.141 59.018 0.185 0.000 1.259 67 C CB 0.403 28.205 27.740 0.104 0.000 1.726 67 C HN 0.788 nan 8.230 nan 0.000 0.484 68 N N 3.410 122.370 118.700 0.433 0.000 2.402 68 N HA 0.105 4.845 4.740 0.000 0.000 0.252 68 N C 1.244 176.810 175.510 0.094 0.000 1.118 68 N CA 0.250 53.389 53.050 0.149 0.000 0.945 68 N CB 1.568 40.034 38.487 -0.036 0.000 1.147 68 N HN 0.834 nan 8.380 nan 0.000 0.495 69 V N 1.773 121.732 119.914 0.075 0.000 2.867 69 V HA -0.134 3.986 4.120 0.000 0.000 0.260 69 V C 1.891 178.001 176.094 0.027 0.000 1.099 69 V CA 2.002 64.332 62.300 0.050 0.000 1.122 69 V CB -1.603 30.233 31.823 0.022 0.000 0.708 69 V HN 0.746 nan 8.190 nan 0.000 0.490 70 T N -3.000 111.564 114.554 0.016 0.000 3.113 70 T HA 0.000 4.351 4.350 0.000 0.000 0.256 70 T C 0.707 175.434 174.700 0.045 0.000 1.131 70 T CA 0.600 62.716 62.100 0.026 0.000 1.074 70 T CB -0.401 68.495 68.868 0.046 0.000 0.944 70 T HN 0.613 nan 8.240 nan 0.000 0.516 71 D N 1.245 121.636 120.400 -0.015 0.000 2.317 71 D HA 0.156 4.796 4.640 0.000 0.000 0.234 71 D C 0.919 177.238 176.300 0.031 0.000 1.112 71 D CA -0.192 53.772 54.000 -0.061 0.000 0.840 71 D CB 1.830 42.405 40.800 -0.374 0.000 1.078 71 D HN 0.128 nan 8.370 nan 0.000 0.486 72 E N 3.093 123.322 120.200 0.048 0.000 2.118 72 E HA -0.258 4.092 4.350 0.000 0.000 0.195 72 E C 1.369 178.018 176.600 0.083 0.000 0.992 72 E CA 1.813 58.250 56.400 0.062 0.000 0.804 72 E CB 0.217 29.947 29.700 0.051 0.000 0.741 72 E HN 0.444 nan 8.360 nan 0.000 0.458 73 Q N -0.681 119.181 119.800 0.104 0.000 2.079 73 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 73 Q C 2.147 178.260 176.000 0.189 0.000 0.974 73 Q CA 1.781 57.663 55.803 0.132 0.000 0.840 73 Q CB -0.409 28.413 28.738 0.139 0.000 0.898 73 Q HN 0.589 nan 8.270 nan 0.000 0.430 74 H N -0.067 119.023 119.070 0.033 0.000 2.319 74 H HA -0.058 4.498 4.556 0.000 0.000 0.299 74 H C 2.096 177.439 175.328 0.026 0.000 1.092 74 H CA 1.168 57.234 56.048 0.030 0.000 1.302 74 H CB 0.161 29.946 29.762 0.039 0.000 1.373 74 H HN 0.173 nan 8.280 nan 0.000 0.497 75 R N 0.830 121.430 120.500 0.168 0.000 2.096 75 R HA -0.161 4.179 4.340 0.000 0.000 0.240 75 R C 2.246 178.584 176.300 0.063 0.000 1.139 75 R CA 1.498 57.653 56.100 0.092 0.000 0.952 75 R CB -0.206 30.135 30.300 0.069 0.000 0.854 75 R HN 0.518 nan 8.270 nan 0.000 0.436 76 E N 0.059 120.297 120.200 0.063 0.000 2.150 76 E HA -0.118 4.232 4.350 0.000 0.000 0.193 76 E C 1.961 178.576 176.600 0.025 0.000 0.985 76 E CA 0.848 57.274 56.400 0.043 0.000 0.814 76 E CB 0.020 29.746 29.700 0.044 0.000 0.752 76 E HN 0.369 nan 8.360 nan 0.000 0.466 77 A N 0.616 123.450 122.820 0.023 0.000 1.898 77 A HA -0.118 4.203 4.320 0.000 0.000 0.216 77 A C 2.417 179.990 177.584 -0.017 0.000 1.181 77 A CA 0.880 52.913 52.037 -0.008 0.000 0.620 77 A CB -0.504 18.475 19.000 -0.035 0.000 0.819 77 A HN 0.114 nan 8.150 nan 0.000 0.442 78 V N 0.645 120.558 119.914 -0.002 0.000 2.295 78 V HA -0.246 3.874 4.120 0.000 0.000 0.246 78 V C 2.465 178.557 176.094 -0.004 0.000 1.049 78 V CA 1.788 64.089 62.300 0.002 0.000 1.024 78 V CB -0.568 31.268 31.823 0.023 0.000 0.648 78 V HN 0.510 nan 8.190 nan 0.000 0.447 79 I N 0.049 120.616 120.570 -0.005 0.000 2.142 79 I HA -0.259 3.911 4.170 0.000 0.000 0.240 79 I C 2.463 178.530 176.117 -0.084 0.000 1.078 79 I CA 1.902 63.181 61.300 -0.035 0.000 1.343 79 I CB -1.145 36.852 38.000 -0.005 0.000 1.046 79 I HN 0.370 nan 8.210 nan 0.000 0.405 80 K N 1.035 121.399 120.400 -0.061 0.000 2.063 80 K HA -0.178 4.143 4.320 0.000 0.000 0.208 80 K C 2.189 178.747 176.600 -0.071 0.000 1.048 80 K CA 1.670 57.916 56.287 -0.069 0.000 0.928 80 K CB -0.035 32.441 32.500 -0.039 0.000 0.713 80 K HN 0.266 nan 8.250 nan 0.000 0.442 81 A N 0.870 123.656 122.820 -0.058 0.000 1.933 81 A HA -0.115 4.205 4.320 0.000 0.000 0.218 81 A C 2.274 179.813 177.584 -0.076 0.000 1.175 81 A CA 1.882 53.877 52.037 -0.070 0.000 0.628 81 A CB -0.694 18.272 19.000 -0.056 0.000 0.814 81 A HN 0.490 nan 8.150 nan 0.000 0.444 82 A N -0.368 122.437 122.820 -0.026 0.000 1.898 82 A HA 0.050 4.370 4.320 0.000 0.000 0.216 82 A C 2.136 179.739 177.584 0.031 0.000 1.181 82 A CA 1.404 53.474 52.037 0.054 0.000 0.620 82 A CB -0.529 18.520 19.000 0.082 0.000 0.819 82 A HN 0.457 nan 8.150 nan 0.000 0.442 83 L N -0.580 120.611 121.223 -0.054 0.000 2.072 83 L HA -0.143 4.197 4.340 0.000 0.000 0.205 83 L C 2.107 178.941 176.870 -0.059 0.000 1.079 83 L CA 1.240 56.040 54.840 -0.066 0.000 0.752 83 L CB -0.630 41.336 42.059 -0.155 0.000 0.906 83 L HN 0.227 nan 8.230 nan 0.000 0.436 84 D N -0.216 120.133 120.400 -0.086 0.000 2.092 84 D HA -0.246 4.395 4.640 0.000 0.000 0.193 84 D C 2.203 178.415 176.300 -0.148 0.000 0.994 84 D CA 1.351 55.292 54.000 -0.098 0.000 0.828 84 D CB -0.066 40.674 40.800 -0.099 0.000 0.963 84 D HN 0.208 nan 8.370 nan 0.000 0.450 85 Q N -1.196 118.451 119.800 -0.256 0.000 2.123 85 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 85 Q C 1.006 176.683 176.000 -0.538 0.000 0.966 85 Q CA 1.252 56.738 55.803 -0.529 0.000 0.845 85 Q CB 0.011 28.216 28.738 -0.889 0.000 0.907 85 Q HN 0.241 nan 8.270 nan 0.000 0.439 86 F N -2.536 117.404 119.950 -0.018 0.000 2.767 86 F HA 0.437 4.965 4.527 0.001 0.000 0.323 86 F C 1.410 177.201 175.800 -0.013 0.000 1.091 86 F CA 0.282 58.275 58.000 -0.012 0.000 1.192 86 F CB 1.052 40.048 39.000 -0.006 0.000 1.056 86 F HN 0.161 nan 8.300 nan 0.000 0.571 87 G N 1.101 109.969 108.800 0.113 0.000 2.253 87 G HA2 -0.290 3.670 3.960 0.000 0.000 0.251 87 G HA3 -0.290 3.670 3.960 0.000 0.000 0.251 87 G C 0.384 175.315 174.900 0.053 0.000 0.998 87 G CA 0.551 45.689 45.100 0.064 0.000 0.621 87 G HN 0.540 nan 8.290 nan 0.000 0.524 88 K N -1.274 119.169 120.400 0.072 0.000 2.617 88 K HA 0.779 5.100 4.320 0.000 0.000 0.293 88 K C -1.556 175.075 176.600 0.052 0.000 1.034 88 K CA -1.230 55.088 56.287 0.051 0.000 0.884 88 K CB 1.130 33.661 32.500 0.052 0.000 1.541 88 K HN 0.366 nan 8.250 nan 0.000 0.409 89 I N 1.258 121.860 120.570 0.054 0.000 2.534 89 I HA 0.261 4.432 4.170 0.000 0.000 0.288 89 I C 0.111 176.260 176.117 0.052 0.000 1.077 89 I CA -0.631 60.701 61.300 0.054 0.000 1.051 89 I CB 2.531 40.565 38.000 0.056 0.000 1.234 89 I HN 1.022 nan 8.210 nan 0.000 0.425 90 T N 1.139 115.712 114.554 0.032 0.000 2.958 90 T HA 0.356 4.706 4.350 0.000 0.000 0.256 90 T C 0.226 174.935 174.700 0.015 0.000 0.983 90 T CA -0.053 62.057 62.100 0.016 0.000 0.924 90 T CB 0.457 69.321 68.868 -0.005 0.000 1.136 90 T HN 0.221 nan 8.240 nan 0.000 0.506 91 V N 1.855 121.789 119.914 0.034 0.000 2.760 91 V HA 0.742 4.862 4.120 0.000 0.000 0.309 91 V C -1.686 174.455 176.094 0.078 0.000 1.077 91 V CA -1.037 61.298 62.300 0.059 0.000 0.910 91 V CB 2.216 34.092 31.823 0.087 0.000 1.008 91 V HN 0.402 nan 8.190 nan 0.000 0.424 92 L N 5.614 126.882 121.223 0.074 0.000 2.406 92 L HA 0.744 5.084 4.340 0.000 0.000 0.272 92 L C -0.895 176.011 176.870 0.060 0.000 0.980 92 L CA -0.179 54.697 54.840 0.060 0.000 0.831 92 L CB 1.980 44.063 42.059 0.040 0.000 1.253 92 L HN 0.438 nan 8.230 nan 0.000 0.406 93 V N 5.236 125.173 119.914 0.040 0.000 2.311 93 V HA 0.423 4.543 4.120 0.000 0.000 0.275 93 V C -0.058 176.029 176.094 -0.012 0.000 1.022 93 V CA -0.687 61.615 62.300 0.004 0.000 0.830 93 V CB 0.992 32.767 31.823 -0.079 0.000 1.012 93 V HN 0.701 nan 8.190 nan 0.000 0.452 94 N N 4.195 122.893 118.700 -0.003 0.000 2.508 94 N HA 0.071 4.811 4.740 0.000 0.000 0.253 94 N C 0.777 176.274 175.510 -0.021 0.000 1.145 94 N CA 0.128 53.173 53.050 -0.008 0.000 0.973 94 N CB 0.713 39.201 38.487 0.001 0.000 1.305 94 N HN 0.761 nan 8.380 nan 0.000 0.506 95 N N 1.257 119.940 118.700 -0.028 0.000 2.407 95 N HA 0.048 4.788 4.740 0.000 0.000 0.182 95 N C 0.186 175.681 175.510 -0.025 0.000 1.079 95 N CA -0.215 52.815 53.050 -0.033 0.000 0.882 95 N CB 0.333 38.791 38.487 -0.049 0.000 1.106 95 N HN 0.385 nan 8.380 nan 0.000 0.461 96 A N -0.199 122.608 122.820 -0.021 0.000 2.540 96 A HA 0.535 4.856 4.320 0.000 0.000 0.239 96 A C 0.706 178.269 177.584 -0.035 0.000 1.061 96 A CA 0.729 52.756 52.037 -0.016 0.000 0.758 96 A CB -0.457 18.540 19.000 -0.005 0.000 0.991 96 A HN 0.511 nan 8.150 nan 0.000 0.502 97 G N -0.273 108.510 108.800 -0.029 0.000 2.428 97 G HA2 0.757 4.717 3.960 0.000 0.000 0.304 97 G HA3 0.757 4.717 3.960 0.000 0.000 0.304 97 G C -0.407 174.489 174.900 -0.006 0.000 1.303 97 G CA 0.252 45.321 45.100 -0.051 0.000 0.825 97 G HN 2.136 nan 8.290 nan 0.000 0.484 98 G N -2.539 106.271 108.800 0.017 0.000 2.341 98 G HA2 0.842 4.802 3.960 0.000 0.000 0.299 98 G HA3 0.842 4.802 3.960 0.000 0.000 0.299 98 G C 0.155 175.118 174.900 0.106 0.000 1.274 98 G CA 1.260 46.396 45.100 0.060 0.000 0.853 98 G HN 2.745 nan 8.290 nan 0.000 0.493 99 G N -2.273 106.557 108.800 0.050 0.000 2.566 99 G HA2 0.623 4.583 3.960 0.000 0.000 0.599 99 G HA3 0.623 4.583 3.960 0.000 0.000 0.599 99 G C 0.381 175.107 174.900 -0.289 0.000 1.292 99 G CA 0.890 46.000 45.100 0.016 0.000 0.922 99 G HN 2.795 nan 8.290 nan 0.000 0.514 100 G N -1.535 107.045 108.800 -0.366 0.000 2.335 100 G HA2 0.748 4.708 3.960 0.000 0.000 0.291 100 G HA3 0.748 4.708 3.960 0.000 0.000 0.291 100 G C -3.415 171.344 174.900 -0.234 0.000 1.261 100 G CA 0.278 45.065 45.100 -0.520 0.000 0.871 100 G HN 0.925 nan 8.290 nan 0.000 0.491 101 P HA 0.333 nan 4.420 nan 0.000 0.268 101 P C -0.745 176.559 177.300 0.007 0.000 1.204 101 P CA 0.278 63.357 63.100 -0.035 0.000 0.768 101 P CB 0.669 32.352 31.700 -0.028 0.000 0.842 102 K N 3.317 123.753 120.400 0.059 0.000 2.502 102 K HA 0.454 4.775 4.320 0.000 0.000 0.257 102 K C -2.763 173.902 176.600 0.109 0.000 0.938 102 K CA -2.041 54.294 56.287 0.080 0.000 0.819 102 K CB 2.285 34.849 32.500 0.107 0.000 1.333 102 K HN 0.236 nan 8.250 nan 0.000 0.434 103 P HA 0.045 nan 4.420 nan 0.000 0.272 103 P C 0.620 178.022 177.300 0.170 0.000 1.223 103 P CA -0.331 62.845 63.100 0.127 0.000 0.784 103 P CB 0.425 32.181 31.700 0.093 0.000 0.923 104 F N 2.708 122.698 119.950 0.066 0.000 2.161 104 F HA -0.225 4.302 4.527 0.000 0.000 0.300 104 F C 1.342 177.174 175.800 0.053 0.000 1.089 104 F CA 2.283 60.324 58.000 0.067 0.000 1.282 104 F CB -0.575 38.453 39.000 0.046 0.000 1.010 104 F HN 0.256 nan 8.300 nan 0.000 0.485 105 D N 0.639 120.988 120.400 -0.086 0.000 2.319 105 D HA -0.038 4.602 4.640 0.000 0.000 0.230 105 D C 0.844 177.083 176.300 -0.103 0.000 1.094 105 D CA 0.009 53.903 54.000 -0.178 0.000 0.856 105 D CB -1.497 39.285 40.800 -0.031 0.000 0.915 105 D HN 0.506 nan 8.370 nan 0.000 0.517 106 M N -0.248 119.322 119.600 -0.050 0.000 2.234 106 M HA 0.130 4.611 4.480 0.000 0.000 0.326 106 M C -2.031 174.265 176.300 -0.007 0.000 1.077 106 M CA -0.766 54.541 55.300 0.010 0.000 1.052 106 M CB -0.271 32.377 32.600 0.081 0.000 1.607 106 M HN -0.230 nan 8.290 nan 0.000 0.445 107 P HA -0.001 nan 4.420 nan 0.000 0.267 107 P C 0.387 177.724 177.300 0.062 0.000 1.200 107 P CA -0.188 62.923 63.100 0.019 0.000 0.772 107 P CB 0.505 32.218 31.700 0.023 0.000 0.855 108 M N 1.856 121.482 119.600 0.043 0.000 2.202 108 M HA -0.132 4.348 4.480 0.000 0.000 0.262 108 M C 2.056 178.455 176.300 0.165 0.000 1.063 108 M CA 2.018 57.373 55.300 0.092 0.000 1.097 108 M CB -1.909 30.711 32.600 0.033 0.000 1.382 108 M HN 0.495 nan 8.290 nan 0.000 0.413 109 S N 0.021 115.792 115.700 0.119 0.000 2.383 109 S HA -0.176 4.295 4.470 0.000 0.000 0.229 109 S C 1.531 176.245 174.600 0.190 0.000 1.030 109 S CA 1.533 59.813 58.200 0.133 0.000 1.002 109 S CB -0.520 62.717 63.200 0.062 0.000 0.829 109 S HN 0.354 nan 8.310 nan 0.000 0.467 110 D N 0.893 121.396 120.400 0.172 0.000 2.084 110 D HA 0.006 4.646 4.640 0.000 0.000 0.194 110 D C 1.510 177.975 176.300 0.276 0.000 0.990 110 D CA 0.987 55.111 54.000 0.207 0.000 0.826 110 D CB -0.568 40.322 40.800 0.151 0.000 0.971 110 D HN 0.451 nan 8.370 nan 0.000 0.453 111 F N 1.628 121.664 119.950 0.144 0.000 2.102 111 F HA -0.135 4.392 4.527 0.000 0.000 0.298 111 F C 2.194 178.141 175.800 0.245 0.000 1.105 111 F CA 1.468 59.572 58.000 0.172 0.000 1.239 111 F CB 0.040 39.097 39.000 0.095 0.000 0.991 111 F HN -0.072 nan 8.300 nan 0.000 0.474 112 E N -0.523 119.910 120.200 0.389 0.000 2.106 112 E HA -0.288 4.062 4.350 0.000 0.000 0.192 112 E C 2.116 178.864 176.600 0.246 0.000 0.984 112 E CA 1.247 57.826 56.400 0.299 0.000 0.806 112 E CB -0.731 29.138 29.700 0.282 0.000 0.750 112 E HN 0.676 nan 8.360 nan 0.000 0.458 113 W N 1.438 122.782 121.300 0.073 0.000 2.342 113 W HA -0.205 4.456 4.660 0.001 0.000 0.297 113 W C 2.080 178.566 176.519 -0.054 0.000 1.213 113 W CA 1.462 58.818 57.345 0.020 0.000 1.251 113 W CB -0.013 29.460 29.460 0.022 0.000 1.136 113 W HN 0.066 nan 8.180 nan 0.000 0.526 114 A N -0.150 122.611 122.820 -0.098 0.000 1.972 114 A HA -0.172 4.148 4.320 0.000 0.000 0.219 114 A C 1.714 178.930 177.584 -0.613 0.000 1.169 114 A CA 1.446 53.276 52.037 -0.344 0.000 0.635 114 A CB -1.338 17.482 19.000 -0.299 0.000 0.810 114 A HN 0.351 nan 8.150 nan 0.000 0.446 115 F N 0.101 119.713 119.950 -0.564 0.000 2.234 115 F HA 0.036 4.563 4.527 0.000 0.000 0.296 115 F C 2.854 177.992 175.800 -1.103 0.000 1.089 115 F CA 1.438 58.938 58.000 -0.834 0.000 1.343 115 F CB -0.223 38.242 39.000 -0.892 0.000 1.040 115 F HN 0.283 nan 8.300 nan 0.000 0.498 116 K N 0.520 120.526 120.400 -0.657 0.000 2.002 116 K HA -0.141 4.179 4.320 0.000 0.000 0.209 116 K C 1.850 178.120 176.600 -0.550 0.000 1.048 116 K CA 1.774 57.803 56.287 -0.429 0.000 0.930 116 K CB -1.396 30.988 32.500 -0.194 0.000 0.714 116 K HN 0.226 nan 8.250 nan 0.000 0.438 117 L N 1.710 122.386 121.223 -0.911 0.000 1.976 117 L HA -0.092 4.249 4.340 0.000 0.000 0.209 117 L C 1.705 178.313 176.870 -0.436 0.000 1.071 117 L CA 2.133 56.516 54.840 -0.763 0.000 0.746 117 L CB -0.509 40.968 42.059 -0.971 0.000 0.890 117 L HN 0.461 nan 8.230 nan 0.000 0.432 118 N N -1.340 117.079 118.700 -0.467 0.000 2.416 118 N HA -0.031 4.709 4.740 0.000 0.000 0.177 118 N C 1.519 176.853 175.510 -0.293 0.000 1.036 118 N CA 1.232 54.064 53.050 -0.364 0.000 0.901 118 N CB 0.433 38.650 38.487 -0.450 0.000 0.976 118 N HN 0.368 nan 8.380 nan 0.000 0.444 119 L N -1.566 119.470 121.223 -0.312 0.000 2.664 119 L HA 0.308 4.649 4.340 0.000 0.000 0.198 119 L C 1.269 178.212 176.870 0.122 0.000 1.057 119 L CA 0.512 55.270 54.840 -0.138 0.000 0.871 119 L CB -0.469 41.481 42.059 -0.182 0.000 1.364 119 L HN -0.251 nan 8.230 nan 0.000 0.483 120 F N 0.990 120.958 119.950 0.030 0.000 2.102 120 F HA -0.114 4.414 4.527 0.000 0.000 0.298 120 F C 2.925 178.788 175.800 0.105 0.000 1.105 120 F CA 1.197 59.256 58.000 0.098 0.000 1.239 120 F CB -1.759 37.281 39.000 0.065 0.000 0.991 120 F HN 0.326 nan 8.300 nan 0.000 0.474 121 S N 1.827 117.641 115.700 0.190 0.000 2.369 121 S HA -0.254 4.216 4.470 0.000 0.000 0.225 121 S C 1.973 176.626 174.600 0.088 0.000 1.043 121 S CA 1.931 60.186 58.200 0.092 0.000 1.074 121 S CB -1.395 61.801 63.200 -0.007 0.000 0.962 121 S HN 0.374 nan 8.310 nan 0.000 0.433 122 L N -0.970 120.301 121.223 0.081 0.000 2.217 122 L HA 0.338 4.678 4.340 0.000 0.000 0.211 122 L C 2.174 179.113 176.870 0.114 0.000 1.107 122 L CA 1.132 56.013 54.840 0.069 0.000 0.783 122 L CB -1.531 40.553 42.059 0.041 0.000 0.919 122 L HN 0.248 nan 8.230 nan 0.000 0.442 123 F N 1.186 121.167 119.950 0.052 0.000 2.146 123 F HA -0.077 4.451 4.527 0.000 0.000 0.298 123 F C 2.632 178.459 175.800 0.045 0.000 1.096 123 F CA 1.481 59.515 58.000 0.057 0.000 1.275 123 F CB -0.210 38.845 39.000 0.091 0.000 1.008 123 F HN 0.106 nan 8.300 nan 0.000 0.480 124 R N 0.490 120.938 120.500 -0.087 0.000 2.057 124 R HA -0.079 4.262 4.340 0.000 0.000 0.229 124 R C 2.073 178.285 176.300 -0.146 0.000 1.136 124 R CA 1.494 57.491 56.100 -0.171 0.000 0.952 124 R CB -1.241 29.063 30.300 0.007 0.000 0.848 124 R HN 0.304 nan 8.270 nan 0.000 0.430 125 L N 0.719 121.909 121.223 -0.055 0.000 2.051 125 L HA -0.177 4.163 4.340 0.000 0.000 0.214 125 L C 2.130 178.965 176.870 -0.058 0.000 1.076 125 L CA 2.009 56.830 54.840 -0.031 0.000 0.758 125 L CB -1.165 40.895 42.059 0.003 0.000 0.890 125 L HN 0.231 nan 8.230 nan 0.000 0.433 126 S N -1.324 114.316 115.700 -0.101 0.000 2.383 126 S HA -0.198 4.272 4.470 0.000 0.000 0.227 126 S C 1.813 176.315 174.600 -0.163 0.000 1.026 126 S CA 0.903 59.040 58.200 -0.104 0.000 0.981 126 S CB -0.169 62.981 63.200 -0.083 0.000 0.818 126 S HN 0.523 nan 8.310 nan 0.000 0.472 127 Q N 0.530 120.144 119.800 -0.309 0.000 2.124 127 Q HA -0.020 4.321 4.340 0.000 0.000 0.202 127 Q C 2.155 178.067 176.000 -0.146 0.000 0.977 127 Q CA 1.035 56.664 55.803 -0.289 0.000 0.850 127 Q CB -0.321 28.168 28.738 -0.415 0.000 0.901 127 Q HN 0.491 nan 8.270 nan 0.000 0.429 128 L N -0.342 120.824 121.223 -0.095 0.000 2.072 128 L HA -0.120 4.220 4.340 0.000 0.000 0.205 128 L C 2.445 179.364 176.870 0.082 0.000 1.079 128 L CA 0.900 55.739 54.840 -0.002 0.000 0.752 128 L CB -0.480 41.593 42.059 0.023 0.000 0.906 128 L HN 0.185 nan 8.230 nan 0.000 0.436 129 A N -0.082 122.777 122.820 0.065 0.000 1.968 129 A HA -0.080 4.240 4.320 0.000 0.000 0.217 129 A C 2.521 180.149 177.584 0.073 0.000 1.169 129 A CA 1.393 53.504 52.037 0.123 0.000 0.638 129 A CB -0.564 18.475 19.000 0.064 0.000 0.812 129 A HN 0.380 nan 8.150 nan 0.000 0.446 130 A N 0.584 123.394 122.820 -0.017 0.000 1.883 130 A HA -0.066 4.254 4.320 0.000 0.000 0.217 130 A C 0.227 177.759 177.584 -0.087 0.000 1.186 130 A CA 1.917 53.927 52.037 -0.044 0.000 0.624 130 A CB -1.669 17.296 19.000 -0.059 0.000 0.822 130 A HN 0.464 nan 8.150 nan 0.000 0.444 131 P HA -0.139 nan 4.420 nan 0.000 0.218 131 P C 1.001 178.149 177.300 -0.253 0.000 1.149 131 P CA 1.328 64.276 63.100 -0.254 0.000 0.817 131 P CB -0.258 31.213 31.700 -0.382 0.000 0.785 132 H N -1.239 117.827 119.070 -0.007 0.000 2.357 132 H HA 0.053 4.609 4.556 0.000 0.000 0.301 132 H C 1.996 177.324 175.328 0.000 0.000 1.082 132 H CA 1.267 57.315 56.048 0.000 0.000 1.342 132 H CB -0.865 28.901 29.762 0.006 0.000 1.389 132 H HN 0.201 nan 8.280 nan 0.000 0.511 133 M N 0.556 120.210 119.600 0.090 0.000 2.159 133 M HA -0.183 4.298 4.480 0.000 0.000 0.263 133 M C 2.537 178.848 176.300 0.018 0.000 1.063 133 M CA 1.399 56.727 55.300 0.046 0.000 1.110 133 M CB -0.280 32.337 32.600 0.028 0.000 1.374 133 M HN 0.199 nan 8.290 nan 0.000 0.411 134 Q N 0.978 120.776 119.800 -0.003 0.000 2.135 134 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 134 Q C 1.972 177.970 176.000 -0.003 0.000 0.981 134 Q CA 1.686 57.482 55.803 -0.012 0.000 0.856 134 Q CB 0.015 28.735 28.738 -0.029 0.000 0.902 134 Q HN 0.416 nan 8.270 nan 0.000 0.425 135 K N -0.529 119.874 120.400 0.006 0.000 2.103 135 K HA -0.025 4.296 4.320 0.000 0.000 0.204 135 K C 1.479 178.094 176.600 0.025 0.000 1.052 135 K CA 0.974 57.272 56.287 0.018 0.000 0.945 135 K CB -0.087 32.434 32.500 0.036 0.000 0.722 135 K HN 0.231 nan 8.250 nan 0.000 0.443 136 A N 0.173 123.013 122.820 0.034 0.000 2.261 136 A HA 0.189 4.509 4.320 0.000 0.000 0.208 136 A C 1.132 178.723 177.584 0.011 0.000 1.223 136 A CA 0.765 52.818 52.037 0.027 0.000 0.833 136 A CB -0.658 18.363 19.000 0.035 0.000 0.830 136 A HN 0.560 nan 8.150 nan 0.000 0.483 137 G N -2.719 106.084 108.800 0.006 0.000 2.159 137 G HA2 0.257 4.217 3.960 0.000 0.000 0.256 137 G HA3 0.257 4.217 3.960 0.000 0.000 0.256 137 G C 0.972 175.868 174.900 -0.006 0.000 0.977 137 G CA 0.379 45.478 45.100 -0.001 0.000 0.652 137 G HN 2.404 nan 8.290 nan 0.000 0.531 138 G N -2.452 106.345 108.800 -0.005 0.000 2.333 138 G HA2 0.686 4.646 3.960 0.000 0.000 0.330 138 G HA3 0.686 4.646 3.960 0.000 0.000 0.330 138 G C -0.029 174.865 174.900 -0.010 0.000 1.465 138 G CA 0.926 46.019 45.100 -0.011 0.000 0.996 138 G HN 2.252 nan 8.290 nan 0.000 0.655 139 G N -1.462 107.328 108.800 -0.016 0.000 2.550 139 G HA2 1.015 4.976 3.960 0.000 0.000 0.293 139 G HA3 1.015 4.976 3.960 0.000 0.000 0.293 139 G C -1.015 173.869 174.900 -0.025 0.000 1.402 139 G CA 0.512 45.603 45.100 -0.015 0.000 0.784 139 G HN 2.250 nan 8.290 nan 0.000 0.482 140 A N -0.331 122.478 122.820 -0.018 0.000 2.427 140 A HA 0.796 5.116 4.320 0.000 0.000 0.298 140 A C -1.057 176.531 177.584 0.007 0.000 1.036 140 A CA -0.466 51.557 52.037 -0.022 0.000 0.701 140 A CB 1.090 20.061 19.000 -0.048 0.000 1.250 140 A HN 0.708 nan 8.150 nan 0.000 0.412 141 I N 2.049 122.621 120.570 0.004 0.000 2.441 141 I HA 0.510 4.680 4.170 0.000 0.000 0.295 141 I C -0.883 175.247 176.117 0.022 0.000 0.994 141 I CA -0.796 60.516 61.300 0.020 0.000 1.144 141 I CB 1.927 39.936 38.000 0.015 0.000 1.314 141 I HN 0.582 nan 8.210 nan 0.000 0.445 142 L N 7.252 128.498 121.223 0.038 0.000 2.376 142 L HA 0.532 4.872 4.340 0.000 0.000 0.275 142 L C -1.127 175.758 176.870 0.025 0.000 0.987 142 L CA -0.225 54.638 54.840 0.038 0.000 0.828 142 L CB 1.246 43.349 42.059 0.072 0.000 1.249 142 L HN 0.451 nan 8.230 nan 0.000 0.409 143 N N 6.120 124.830 118.700 0.017 0.000 2.438 143 N HA 0.397 5.138 4.740 0.000 0.000 0.282 143 N C -0.768 174.741 175.510 -0.002 0.000 1.037 143 N CA -0.466 52.587 53.050 0.005 0.000 0.942 143 N CB 2.120 40.609 38.487 0.004 0.000 1.136 143 N HN 0.449 nan 8.380 nan 0.000 0.481 144 I N 1.331 121.893 120.570 -0.014 0.000 2.281 144 I HA 0.108 4.278 4.170 0.000 0.000 0.293 144 I C 1.390 177.488 176.117 -0.032 0.000 1.085 144 I CA 0.122 61.413 61.300 -0.015 0.000 1.257 144 I CB -0.321 37.669 38.000 -0.017 0.000 1.430 144 I HN 0.389 nan 8.210 nan 0.000 0.489 145 S N 4.563 120.243 115.700 -0.034 0.000 2.206 145 S HA 0.540 5.010 4.470 0.000 0.000 0.233 145 S C 0.354 174.916 174.600 -0.063 0.000 1.255 145 S CA -0.109 58.050 58.200 -0.068 0.000 1.010 145 S CB 0.882 64.047 63.200 -0.059 0.000 0.970 145 S HN 0.735 nan 8.310 nan 0.000 0.437 146 S N -1.344 114.308 115.700 -0.081 0.000 2.588 146 S HA 0.377 4.848 4.470 0.000 0.000 0.269 146 S C 0.372 174.954 174.600 -0.030 0.000 1.157 146 S CA -0.602 57.576 58.200 -0.037 0.000 0.824 146 S CB 0.688 63.857 63.200 -0.052 0.000 1.126 146 S HN 0.606 nan 8.310 nan 0.000 0.464 147 M N 2.125 121.735 119.600 0.017 0.000 2.374 147 M HA 0.034 4.514 4.480 0.000 0.000 0.264 147 M C 2.251 178.558 176.300 0.011 0.000 1.067 147 M CA 1.468 56.778 55.300 0.017 0.000 1.103 147 M CB -0.639 31.981 32.600 0.033 0.000 1.402 147 M HN 0.831 nan 8.290 nan 0.000 0.444 148 A N 0.658 123.494 122.820 0.027 0.000 2.084 148 A HA -0.097 4.223 4.320 0.000 0.000 0.221 148 A C 2.243 179.787 177.584 -0.067 0.000 1.161 148 A CA 1.801 53.846 52.037 0.014 0.000 0.653 148 A CB -1.354 17.701 19.000 0.092 0.000 0.802 148 A HN 0.573 nan 8.150 nan 0.000 0.457 149 G N -2.131 106.602 108.800 -0.111 0.000 2.598 149 G HA2 0.198 4.158 3.960 0.000 0.000 0.215 149 G HA3 0.198 4.158 3.960 0.000 0.000 0.215 149 G C 1.053 175.922 174.900 -0.052 0.000 1.131 149 G CA 1.565 46.600 45.100 -0.108 0.000 0.785 149 G HN 0.769 nan 8.290 nan 0.000 0.539 150 E N -0.303 119.879 120.200 -0.030 0.000 2.467 150 E HA 0.202 4.553 4.350 0.000 0.000 0.213 150 E C 0.881 177.478 176.600 -0.004 0.000 0.823 150 E CA -0.414 55.977 56.400 -0.015 0.000 1.233 150 E CB -0.046 29.648 29.700 -0.009 0.000 1.233 150 E HN 0.293 nan 8.360 nan 0.000 0.585 151 N N 1.304 120.007 118.700 0.005 0.000 2.408 151 N HA 0.459 5.199 4.740 0.000 0.000 0.260 151 N C -0.106 175.417 175.510 0.020 0.000 1.242 151 N CA 0.752 53.811 53.050 0.015 0.000 0.959 151 N CB 1.460 39.964 38.487 0.028 0.000 1.201 151 N HN 0.447 nan 8.380 nan 0.000 0.511 152 T N -1.720 112.848 114.554 0.023 0.000 2.886 152 T HA 0.632 4.982 4.350 0.000 0.000 0.292 152 T C -0.499 174.221 174.700 0.033 0.000 1.012 152 T CA -0.855 61.262 62.100 0.028 0.000 0.982 152 T CB 1.922 70.801 68.868 0.018 0.000 1.018 152 T HN 0.414 nan 8.240 nan 0.000 0.451 153 N N 0.240 118.966 118.700 0.043 0.000 3.227 153 N HA 0.290 5.030 4.740 0.000 0.000 0.241 153 N C -1.439 174.101 175.510 0.050 0.000 1.480 153 N CA -0.474 52.602 53.050 0.042 0.000 0.886 153 N CB 2.220 40.735 38.487 0.046 0.000 1.406 153 N HN 0.611 nan 8.380 nan 0.000 0.514 154 V N 1.651 121.590 119.914 0.043 0.000 2.843 154 V HA 0.284 4.404 4.120 0.000 0.000 0.305 154 V C 0.625 176.762 176.094 0.072 0.000 1.065 154 V CA 0.568 62.897 62.300 0.048 0.000 1.116 154 V CB 0.094 31.937 31.823 0.033 0.000 0.968 154 V HN 0.841 nan 8.190 nan 0.000 0.487 155 R N 2.761 123.320 120.500 0.099 0.000 3.656 155 R HA -0.204 4.137 4.340 0.000 0.000 0.297 155 R C 0.318 176.694 176.300 0.127 0.000 1.166 155 R CA 1.120 57.290 56.100 0.116 0.000 0.799 155 R CB -1.607 28.740 30.300 0.079 0.000 1.285 155 R HN 0.714 nan 8.270 nan 0.000 0.477 156 M N -1.299 118.390 119.600 0.149 0.000 2.504 156 M HA 0.359 4.839 4.480 0.000 0.000 0.370 156 M C 1.361 177.771 176.300 0.184 0.000 1.110 156 M CA 0.598 55.996 55.300 0.164 0.000 0.938 156 M CB 0.961 33.645 32.600 0.141 0.000 1.460 156 M HN 0.265 nan 8.290 nan 0.000 0.535 157 A N -0.252 122.712 122.820 0.239 0.000 1.865 157 A HA -0.164 4.156 4.320 0.000 0.000 0.217 157 A C 2.171 179.944 177.584 0.314 0.000 1.191 157 A CA 2.455 54.694 52.037 0.338 0.000 0.623 157 A CB -0.917 18.358 19.000 0.459 0.000 0.826 157 A HN 0.608 nan 8.150 nan 0.000 0.444 158 S N -2.281 113.526 115.700 0.178 0.000 2.371 158 S HA -0.111 4.359 4.470 0.000 0.000 0.221 158 S C 2.012 176.484 174.600 -0.214 0.000 1.036 158 S CA 1.212 59.277 58.200 -0.226 0.000 0.965 158 S CB -0.836 62.236 63.200 -0.214 0.000 0.845 158 S HN 0.524 nan 8.310 nan 0.000 0.475 159 Y N 3.032 123.230 120.300 -0.169 0.000 2.089 159 Y HA 0.084 4.634 4.550 0.001 0.000 0.282 159 Y C 2.650 178.441 175.900 -0.182 0.000 1.139 159 Y CA 1.353 59.339 58.100 -0.190 0.000 1.123 159 Y CB -1.130 37.270 38.460 -0.100 0.000 0.980 159 Y HN 0.308 nan 8.280 nan 0.000 0.493 160 G N -1.040 107.713 108.800 -0.079 0.000 2.421 160 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 160 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 160 G C 1.868 176.674 174.900 -0.156 0.000 1.171 160 G CA 1.524 46.551 45.100 -0.122 0.000 0.775 160 G HN 0.532 nan 8.290 nan 0.000 0.543 161 S N 1.186 116.844 115.700 -0.070 0.000 2.383 161 S HA -0.150 4.321 4.470 0.000 0.000 0.227 161 S C 2.543 177.065 174.600 -0.130 0.000 1.026 161 S CA 1.830 60.048 58.200 0.029 0.000 0.981 161 S CB -0.628 62.732 63.200 0.268 0.000 0.818 161 S HN 0.619 nan 8.310 nan 0.000 0.472 162 S N 2.318 117.635 115.700 -0.639 0.000 2.368 162 S HA -0.033 4.437 4.470 0.000 0.000 0.225 162 S C 1.903 176.139 174.600 -0.606 0.000 1.030 162 S CA 0.701 58.200 58.200 -1.168 0.000 0.999 162 S CB -0.477 61.695 63.200 -1.713 0.000 0.844 162 S HN 0.405 nan 8.310 nan 0.000 0.459 163 K N 1.847 121.923 120.400 -0.541 0.000 2.103 163 K HA 0.225 4.545 4.320 0.000 0.000 0.204 163 K C 2.519 178.990 176.600 -0.214 0.000 1.052 163 K CA 1.127 57.176 56.287 -0.397 0.000 0.945 163 K CB -1.015 31.183 32.500 -0.505 0.000 0.722 163 K HN 0.516 nan 8.250 nan 0.000 0.443 164 A N 1.658 124.381 122.820 -0.162 0.000 1.933 164 A HA -0.110 4.210 4.320 0.000 0.000 0.218 164 A C 2.417 179.997 177.584 -0.007 0.000 1.175 164 A CA 2.034 54.033 52.037 -0.063 0.000 0.628 164 A CB -0.528 18.451 19.000 -0.035 0.000 0.814 164 A HN 0.297 nan 8.150 nan 0.000 0.444 165 A N -0.568 122.247 122.820 -0.007 0.000 1.898 165 A HA 0.029 4.349 4.320 0.000 0.000 0.216 165 A C 2.218 179.820 177.584 0.029 0.000 1.181 165 A CA 1.674 53.749 52.037 0.063 0.000 0.620 165 A CB -0.928 18.160 19.000 0.146 0.000 0.819 165 A HN 0.383 nan 8.150 nan 0.000 0.442 166 V N 0.981 120.865 119.914 -0.050 0.000 2.287 166 V HA -0.352 3.768 4.120 0.000 0.000 0.248 166 V C 2.224 178.318 176.094 -0.001 0.000 1.053 166 V CA 2.366 64.641 62.300 -0.042 0.000 1.027 166 V CB -1.202 30.558 31.823 -0.105 0.000 0.646 166 V HN 0.647 nan 8.190 nan 0.000 0.447 167 N N -0.847 117.853 118.700 -0.000 0.000 2.069 167 N HA -0.244 4.497 4.740 0.000 0.000 0.191 167 N C 1.963 177.535 175.510 0.103 0.000 1.031 167 N CA 1.612 54.684 53.050 0.037 0.000 0.852 167 N CB -0.203 38.300 38.487 0.028 0.000 1.018 167 N HN 0.526 nan 8.380 nan 0.000 0.423 168 H N 0.454 119.520 119.070 -0.007 0.000 2.482 168 H HA 0.084 4.640 4.556 0.000 0.000 0.286 168 H C 1.867 177.203 175.328 0.012 0.000 1.017 168 H CA 0.386 56.435 56.048 0.003 0.000 1.322 168 H CB -0.145 29.616 29.762 -0.001 0.000 1.426 168 H HN 0.079 nan 8.280 nan 0.000 0.546 169 L N 0.086 121.317 121.223 0.013 0.000 1.990 169 L HA -0.215 4.126 4.340 0.000 0.000 0.213 169 L C 2.148 179.016 176.870 -0.004 0.000 1.072 169 L CA 2.345 57.175 54.840 -0.017 0.000 0.755 169 L CB -1.166 40.911 42.059 0.030 0.000 0.889 169 L HN 0.267 nan 8.230 nan 0.000 0.432 170 T N -0.129 114.437 114.554 0.019 0.000 2.624 170 T HA -0.275 4.076 4.350 0.000 0.000 0.268 170 T C 1.922 176.631 174.700 0.015 0.000 1.041 170 T CA 2.116 64.231 62.100 0.025 0.000 1.159 170 T CB -0.308 68.574 68.868 0.025 0.000 0.863 170 T HN 0.410 nan 8.240 nan 0.000 0.434 171 R N 0.954 121.449 120.500 -0.007 0.000 2.096 171 R HA -0.009 4.331 4.340 0.000 0.000 0.235 171 R C 2.460 178.789 176.300 0.048 0.000 1.127 171 R CA 1.269 57.375 56.100 0.011 0.000 0.968 171 R CB -0.300 30.001 30.300 0.001 0.000 0.861 171 R HN 0.479 nan 8.270 nan 0.000 0.440 172 N N 1.222 119.875 118.700 -0.079 0.000 2.148 172 N HA -0.079 4.661 4.740 0.000 0.000 0.186 172 N C 2.084 177.659 175.510 0.109 0.000 1.031 172 N CA 1.381 54.404 53.050 -0.045 0.000 0.848 172 N CB -0.032 38.333 38.487 -0.203 0.000 1.005 172 N HN 0.284 nan 8.380 nan 0.000 0.427 173 I N -0.645 119.975 120.570 0.082 0.000 2.614 173 I HA -0.007 4.163 4.170 0.000 0.000 0.258 173 I C 2.268 178.444 176.117 0.099 0.000 1.189 173 I CA 0.713 62.082 61.300 0.115 0.000 1.462 173 I CB -0.369 37.717 38.000 0.143 0.000 1.092 173 I HN -0.138 nan 8.210 nan 0.000 0.442 174 A N 1.826 124.696 122.820 0.084 0.000 1.948 174 A HA -0.196 4.124 4.320 0.000 0.000 0.220 174 A C 1.956 179.510 177.584 -0.051 0.000 1.177 174 A CA 1.887 53.924 52.037 -0.000 0.000 0.636 174 A CB -1.145 17.832 19.000 -0.037 0.000 0.815 174 A HN 0.516 nan 8.150 nan 0.000 0.449 175 F N 0.505 120.432 119.950 -0.040 0.000 2.146 175 F HA -0.131 4.396 4.527 0.000 0.000 0.298 175 F C 2.185 177.975 175.800 -0.016 0.000 1.096 175 F CA 1.681 59.663 58.000 -0.031 0.000 1.275 175 F CB -0.311 38.668 39.000 -0.035 0.000 1.008 175 F HN 0.214 nan 8.300 nan 0.000 0.480 176 D N -0.151 120.350 120.400 0.168 0.000 2.117 176 D HA -0.112 4.528 4.640 0.000 0.000 0.198 176 D C 2.271 178.600 176.300 0.050 0.000 0.982 176 D CA 1.929 55.989 54.000 0.100 0.000 0.828 176 D CB -0.460 40.398 40.800 0.096 0.000 0.967 176 D HN 0.323 nan 8.370 nan 0.000 0.464 177 V N -2.294 117.638 119.914 0.030 0.000 3.660 177 V HA 0.384 4.504 4.120 0.000 0.000 0.276 177 V C 2.016 178.097 176.094 -0.021 0.000 1.317 177 V CA 0.788 63.089 62.300 0.002 0.000 1.097 177 V CB 0.009 31.831 31.823 -0.001 0.000 0.863 177 V HN 0.046 nan 8.190 nan 0.000 0.438 178 G N 1.804 110.578 108.800 -0.044 0.000 2.491 178 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 178 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 178 G C -0.032 174.842 174.900 -0.043 0.000 1.180 178 G CA 1.480 46.535 45.100 -0.074 0.000 0.774 178 G HN 0.620 nan 8.290 nan 0.000 0.562 179 P HA 0.016 nan 4.420 nan 0.000 0.229 179 P C 1.494 178.789 177.300 -0.009 0.000 1.150 179 P CA 0.903 63.997 63.100 -0.011 0.000 0.765 179 P CB -0.003 31.698 31.700 0.002 0.000 0.783 180 M N -2.535 117.057 119.600 -0.013 0.000 2.431 180 M HA 0.269 4.749 4.480 0.000 0.000 0.237 180 M C 0.950 177.241 176.300 -0.015 0.000 1.130 180 M CA 0.411 55.703 55.300 -0.014 0.000 1.002 180 M CB -0.024 32.566 32.600 -0.017 0.000 1.524 180 M HN -0.005 nan 8.290 nan 0.000 0.482 181 G N 2.108 110.899 108.800 -0.016 0.000 2.176 181 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 181 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 181 G C -0.134 174.753 174.900 -0.021 0.000 1.024 181 G CA -0.067 45.024 45.100 -0.015 0.000 0.755 181 G HN 0.492 nan 8.290 nan 0.000 0.507 182 I N 0.039 120.593 120.570 -0.026 0.000 2.433 182 I HA 0.492 4.662 4.170 0.000 0.000 0.292 182 I C 0.678 176.769 176.117 -0.043 0.000 1.001 182 I CA -0.981 60.302 61.300 -0.029 0.000 1.119 182 I CB 1.500 39.488 38.000 -0.020 0.000 1.289 182 I HN 0.014 nan 8.210 nan 0.000 0.438 183 R N 4.794 125.265 120.500 -0.049 0.000 2.486 183 R HA 0.772 5.112 4.340 0.000 0.000 0.286 183 R C -1.259 175.010 176.300 -0.050 0.000 0.999 183 R CA -0.856 55.204 56.100 -0.067 0.000 0.993 183 R CB 2.051 32.301 30.300 -0.084 0.000 1.084 183 R HN 0.333 nan 8.270 nan 0.000 0.487 184 V N 2.458 122.340 119.914 -0.052 0.000 2.569 184 V HA 0.423 4.543 4.120 0.000 0.000 0.301 184 V C -0.580 175.498 176.094 -0.028 0.000 1.044 184 V CA -0.991 61.293 62.300 -0.026 0.000 0.874 184 V CB 1.596 33.417 31.823 -0.003 0.000 1.002 184 V HN 0.798 nan 8.190 nan 0.000 0.424 185 N N 1.956 120.646 118.700 -0.017 0.000 2.455 185 N HA 0.881 5.621 4.740 0.000 0.000 0.278 185 N C -0.784 174.731 175.510 0.008 0.000 1.291 185 N CA -0.443 52.600 53.050 -0.011 0.000 0.780 185 N CB 2.928 41.400 38.487 -0.026 0.000 1.520 185 N HN 0.831 nan 8.380 nan 0.000 0.486 186 A N 0.486 123.315 122.820 0.015 0.000 2.469 186 A HA 0.820 5.140 4.320 0.000 0.000 0.299 186 A C -1.064 176.537 177.584 0.028 0.000 1.098 186 A CA -0.536 51.512 52.037 0.018 0.000 0.737 186 A CB 1.190 20.196 19.000 0.009 0.000 1.312 186 A HN 0.566 nan 8.150 nan 0.000 0.414 187 I N 0.747 121.332 120.570 0.026 0.000 2.465 187 I HA 0.559 4.729 4.170 0.000 0.000 0.291 187 I C 0.234 176.362 176.117 0.018 0.000 1.014 187 I CA -0.551 60.770 61.300 0.034 0.000 1.093 187 I CB 2.185 40.214 38.000 0.047 0.000 1.267 187 I HN 0.712 nan 8.210 nan 0.000 0.431 188 A N 8.386 131.217 122.820 0.019 0.000 2.322 188 A HA 0.704 5.024 4.320 0.000 0.000 0.327 188 A C -2.626 174.971 177.584 0.022 0.000 1.394 188 A CA -1.516 50.528 52.037 0.012 0.000 0.921 188 A CB 0.019 19.023 19.000 0.006 0.000 1.153 188 A HN 0.311 nan 8.150 nan 0.000 0.523 189 P HA 0.357 nan 4.420 nan 0.000 0.282 189 P C 0.595 177.913 177.300 0.030 0.000 1.249 189 P CA 0.152 63.268 63.100 0.027 0.000 0.806 189 P CB 1.522 33.237 31.700 0.025 0.000 0.984 190 G N 1.404 110.221 108.800 0.028 0.000 2.516 190 G HA2 0.426 4.387 3.960 0.000 0.000 0.276 190 G HA3 0.426 4.387 3.960 0.000 0.000 0.276 190 G C -0.388 174.527 174.900 0.025 0.000 1.390 190 G CA -0.521 44.596 45.100 0.028 0.000 1.050 190 G HN 0.619 nan 8.290 nan 0.000 0.519 191 A N -0.432 122.401 122.820 0.022 0.000 2.545 191 A HA 0.383 4.703 4.320 0.000 0.000 0.253 191 A C 0.063 177.653 177.584 0.011 0.000 1.074 191 A CA 0.213 52.259 52.037 0.015 0.000 0.760 191 A CB -0.324 18.683 19.000 0.011 0.000 1.005 191 A HN 0.355 nan 8.150 nan 0.000 0.506 192 I N 3.077 123.653 120.570 0.009 0.000 2.354 192 I HA 0.210 4.380 4.170 0.000 0.000 0.292 192 I C 0.687 176.806 176.117 0.004 0.000 0.989 192 I CA -0.436 60.869 61.300 0.007 0.000 1.188 192 I CB 1.521 39.526 38.000 0.008 0.000 1.342 192 I HN 0.672 nan 8.210 nan 0.000 0.457 193 K N 4.500 124.902 120.400 0.003 0.000 2.166 193 K HA 0.095 4.415 4.320 0.000 0.000 0.273 193 K C -0.292 176.308 176.600 0.001 0.000 1.095 193 K CA 0.304 56.591 56.287 0.001 0.000 0.985 193 K CB 0.081 32.582 32.500 0.000 0.000 1.172 193 K HN 0.622 nan 8.250 nan 0.000 0.401 194 T N 3.830 118.384 114.554 -0.001 0.000 2.812 194 T HA 0.129 4.479 4.350 0.000 0.000 0.282 194 T C -0.342 174.357 174.700 -0.002 0.000 0.990 194 T CA -0.979 61.121 62.100 -0.001 0.000 0.960 194 T CB 0.629 69.497 68.868 -0.001 0.000 0.948 194 T HN 0.633 nan 8.240 nan 0.000 0.438 201 L N 2.137 123.356 121.223 -0.006 0.000 2.282 201 L HA 0.981 5.321 4.340 0.000 0.000 0.287 201 L C 0.904 177.770 176.870 -0.007 0.000 1.075 201 L CA 0.031 54.867 54.840 -0.007 0.000 0.839 201 L CB 0.128 42.183 42.059 -0.006 0.000 1.219 201 L HN 2.307 nan 8.230 nan 0.000 0.434 202 T N 2.731 117.281 114.554 -0.007 0.000 2.867 202 T HA 0.431 4.782 4.350 0.000 0.000 0.297 202 T C -0.447 174.248 174.700 -0.008 0.000 0.989 202 T CA -0.936 61.160 62.100 -0.007 0.000 1.159 202 T CB -0.305 68.558 68.868 -0.007 0.000 0.928 202 T HN 0.632 nan 8.240 nan 0.000 0.538 203 P HA 0.040 nan 4.420 nan 0.000 0.227 203 P C 1.387 178.681 177.300 -0.011 0.000 1.145 203 P CA 1.411 64.506 63.100 -0.009 0.000 0.769 203 P CB 0.235 31.931 31.700 -0.007 0.000 0.769 204 E N -0.904 119.289 120.200 -0.011 0.000 2.307 204 E HA 0.117 4.468 4.350 0.000 0.000 0.195 204 E C 1.919 178.509 176.600 -0.016 0.000 0.975 204 E CA 0.918 57.310 56.400 -0.013 0.000 0.878 204 E CB -1.484 28.209 29.700 -0.011 0.000 0.845 204 E HN 0.260 nan 8.360 nan 0.000 0.488 205 I N 0.670 121.231 120.570 -0.014 0.000 2.716 205 I HA 0.161 4.332 4.170 0.000 0.000 0.259 205 I C 2.348 178.455 176.117 -0.018 0.000 1.172 205 I CA 1.871 63.162 61.300 -0.015 0.000 1.478 205 I CB -0.448 37.545 38.000 -0.012 0.000 1.104 205 I HN 0.521 nan 8.210 nan 0.000 0.439 206 E N 0.952 121.143 120.200 -0.016 0.000 2.077 206 E HA -0.237 4.113 4.350 0.000 0.000 0.193 206 E C 2.629 179.214 176.600 -0.025 0.000 0.989 206 E CA 1.966 58.356 56.400 -0.017 0.000 0.800 206 E CB -0.145 29.547 29.700 -0.013 0.000 0.746 206 E HN 0.658 nan 8.360 nan 0.000 0.452 207 R N 0.432 120.916 120.500 -0.027 0.000 2.096 207 R HA 0.069 4.409 4.340 0.000 0.000 0.235 207 R C 2.206 178.473 176.300 -0.054 0.000 1.127 207 R CA 1.606 57.685 56.100 -0.036 0.000 0.968 207 R CB -1.294 28.988 30.300 -0.031 0.000 0.861 207 R HN 0.337 nan 8.270 nan 0.000 0.440 208 A N 0.000 122.791 122.820 -0.049 0.000 2.072 208 A HA 0.184 4.504 4.320 0.000 0.000 0.216 208 A C 2.374 179.918 177.584 -0.066 0.000 1.156 208 A CA 1.244 53.243 52.037 -0.063 0.000 0.701 208 A CB -0.168 18.808 19.000 -0.041 0.000 0.816 208 A HN 0.525 nan 8.150 nan 0.000 0.458 209 M N -0.667 118.906 119.600 -0.045 0.000 2.200 209 M HA 0.055 4.535 4.480 0.000 0.000 0.265 209 M C 1.263 177.538 176.300 -0.042 0.000 1.066 209 M CA 1.160 56.441 55.300 -0.032 0.000 1.127 209 M CB -0.234 32.356 32.600 -0.017 0.000 1.379 209 M HN 0.295 nan 8.290 nan 0.000 0.420 210 L N -0.108 121.083 121.223 -0.053 0.000 2.611 210 L HA 0.052 4.392 4.340 0.000 0.000 0.229 210 L C 2.761 179.573 176.870 -0.097 0.000 1.137 210 L CA -0.195 54.615 54.840 -0.051 0.000 0.901 210 L CB -0.970 41.069 42.059 -0.033 0.000 1.098 210 L HN 0.234 nan 8.230 nan 0.000 0.456 211 K N -0.077 120.211 120.400 -0.187 0.000 2.034 211 K HA -0.201 4.119 4.320 0.000 0.000 0.214 211 K C 1.384 177.735 176.600 -0.414 0.000 1.051 211 K CA 1.812 57.878 56.287 -0.368 0.000 0.931 211 K CB -0.912 31.240 32.500 -0.580 0.000 0.715 211 K HN 0.476 nan 8.250 nan 0.000 0.446 212 H N -0.160 118.912 119.070 0.004 0.000 2.490 212 H HA 0.250 4.806 4.556 0.000 0.000 0.285 212 H C -0.664 174.667 175.328 0.004 0.000 1.127 212 H CA -0.146 55.905 56.048 0.004 0.000 0.993 212 H CB -0.286 29.479 29.762 0.005 0.000 1.653 212 H HN 0.283 nan 8.280 nan 0.000 0.557 213 T N 2.849 117.438 114.554 0.059 0.000 2.874 213 T HA 0.154 4.505 4.350 0.000 0.000 0.321 213 T C -1.572 173.146 174.700 0.030 0.000 1.075 213 T CA -1.308 60.816 62.100 0.041 0.000 0.966 213 T CB 2.048 70.927 68.868 0.019 0.000 1.001 213 T HN 0.088 nan 8.240 nan 0.000 0.476 214 P HA -0.053 nan 4.420 nan 0.000 0.216 214 P C 1.313 178.622 177.300 0.015 0.000 1.150 214 P CA 0.953 64.069 63.100 0.026 0.000 0.843 214 P CB 0.154 31.869 31.700 0.024 0.000 0.787 215 L N -2.721 118.509 121.223 0.012 0.000 2.478 215 L HA 0.131 4.472 4.340 0.000 0.000 0.223 215 L C 1.537 178.410 176.870 0.004 0.000 1.140 215 L CA 0.808 55.652 54.840 0.007 0.000 0.842 215 L CB -1.099 40.963 42.059 0.006 0.000 0.953 215 L HN 0.146 nan 8.230 nan 0.000 0.452 216 G N 1.601 110.403 108.800 0.004 0.000 2.160 216 G HA2 -0.304 3.656 3.960 0.000 0.000 0.251 216 G HA3 -0.304 3.656 3.960 0.000 0.000 0.251 216 G C 0.255 175.153 174.900 -0.004 0.000 1.008 216 G CA 0.691 45.789 45.100 -0.002 0.000 0.724 216 G HN 0.577 nan 8.290 nan 0.000 0.514 217 R N -1.505 118.994 120.500 -0.002 0.000 2.799 217 R HA 0.830 5.171 4.340 0.000 0.000 0.270 217 R C -0.235 176.065 176.300 0.000 0.000 1.010 217 R CA -1.296 54.802 56.100 -0.002 0.000 0.916 217 R CB 1.070 31.369 30.300 -0.001 0.000 1.228 217 R HN 0.100 nan 8.270 nan 0.000 0.469 218 L N 0.860 122.083 121.223 -0.000 0.000 2.456 218 L HA 0.454 4.794 4.340 0.000 0.000 0.257 218 L C 1.003 177.876 176.870 0.004 0.000 1.162 218 L CA -0.393 54.448 54.840 0.002 0.000 0.808 218 L CB 1.046 43.105 42.059 0.000 0.000 1.136 218 L HN 0.941 nan 8.230 nan 0.000 0.466 219 G N 0.413 109.217 108.800 0.007 0.000 2.572 219 G HA2 0.364 4.324 3.960 0.000 0.000 0.261 219 G HA3 0.364 4.324 3.960 0.000 0.000 0.261 219 G C -0.655 174.250 174.900 0.007 0.000 1.197 219 G CA -0.383 44.723 45.100 0.009 0.000 0.870 219 G HN 0.516 nan 8.290 nan 0.000 0.548 220 E N -0.533 119.672 120.200 0.009 0.000 2.277 220 E HA 0.443 4.793 4.350 0.000 0.000 0.266 220 E C 1.079 177.685 176.600 0.010 0.000 0.901 220 E CA -0.523 55.882 56.400 0.008 0.000 0.782 220 E CB 1.865 31.569 29.700 0.007 0.000 1.228 220 E HN 0.387 nan 8.360 nan 0.000 0.424 221 A N 1.710 124.534 122.820 0.007 0.000 1.986 221 A HA -0.290 4.030 4.320 0.000 0.000 0.220 221 A C 1.929 179.520 177.584 0.012 0.000 1.171 221 A CA 2.021 54.062 52.037 0.006 0.000 0.640 221 A CB -0.260 18.739 19.000 -0.001 0.000 0.811 221 A HN 0.457 nan 8.150 nan 0.000 0.451 222 Q N 0.427 120.236 119.800 0.016 0.000 2.096 222 Q HA -0.185 4.156 4.340 0.000 0.000 0.204 222 Q C 1.492 177.512 176.000 0.033 0.000 0.982 222 Q CA 2.115 57.933 55.803 0.025 0.000 0.850 222 Q CB -0.417 28.334 28.738 0.021 0.000 0.901 222 Q HN 0.688 nan 8.270 nan 0.000 0.422 223 D N -0.341 120.074 120.400 0.026 0.000 2.133 223 D HA -0.185 4.455 4.640 0.000 0.000 0.195 223 D C 1.719 178.045 176.300 0.044 0.000 0.997 223 D CA 1.351 55.369 54.000 0.029 0.000 0.840 223 D CB -0.098 40.715 40.800 0.021 0.000 0.947 223 D HN 0.305 nan 8.370 nan 0.000 0.452 224 I N 1.290 121.883 120.570 0.038 0.000 2.252 224 I HA -0.141 4.029 4.170 0.000 0.000 0.245 224 I C 2.634 178.791 176.117 0.067 0.000 1.102 224 I CA 0.469 61.797 61.300 0.046 0.000 1.385 224 I CB -1.598 36.417 38.000 0.025 0.000 1.064 224 I HN -0.132 nan 8.210 nan 0.000 0.414 225 A N 1.461 124.315 122.820 0.057 0.000 1.902 225 A HA -0.213 4.107 4.320 0.000 0.000 0.217 225 A C 2.128 179.816 177.584 0.175 0.000 1.181 225 A CA 1.810 53.900 52.037 0.088 0.000 0.623 225 A CB -0.727 18.307 19.000 0.057 0.000 0.818 225 A HN 0.417 nan 8.150 nan 0.000 0.443 226 N N 0.531 119.310 118.700 0.131 0.000 2.120 226 N HA -0.126 4.615 4.740 0.000 0.000 0.188 226 N C 1.887 177.512 175.510 0.192 0.000 1.024 226 N CA 1.671 54.805 53.050 0.140 0.000 0.852 226 N CB -0.627 37.907 38.487 0.078 0.000 1.003 226 N HN 0.478 nan 8.380 nan 0.000 0.424 227 A N 0.909 123.832 122.820 0.171 0.000 1.930 227 A HA 0.063 4.384 4.320 0.000 0.000 0.217 227 A C 2.369 180.114 177.584 0.269 0.000 1.175 227 A CA 1.832 53.999 52.037 0.218 0.000 0.627 227 A CB -0.779 18.311 19.000 0.150 0.000 0.815 227 A HN 0.317 nan 8.150 nan 0.000 0.443 228 A N -0.400 122.569 122.820 0.248 0.000 1.902 228 A HA -0.048 4.272 4.320 0.000 0.000 0.217 228 A C 2.131 179.959 177.584 0.407 0.000 1.181 228 A CA 1.772 54.001 52.037 0.320 0.000 0.623 228 A CB -0.627 18.537 19.000 0.274 0.000 0.818 228 A HN 0.708 nan 8.150 nan 0.000 0.443 229 L N -1.369 120.095 121.223 0.401 0.000 2.046 229 L HA -0.081 4.259 4.340 0.000 0.000 0.208 229 L C 2.166 179.076 176.870 0.067 0.000 1.077 229 L CA 2.261 57.154 54.840 0.088 0.000 0.747 229 L CB -0.914 41.219 42.059 0.123 0.000 0.896 229 L HN 0.431 nan 8.230 nan 0.000 0.432 230 F N 0.173 120.161 119.950 0.063 0.000 2.043 230 F HA -0.252 4.275 4.527 0.000 0.000 0.297 230 F C 2.099 177.874 175.800 -0.042 0.000 1.121 230 F CA 2.088 60.109 58.000 0.034 0.000 1.199 230 F CB -0.716 38.347 39.000 0.104 0.000 0.968 230 F HN 0.060 nan 8.300 nan 0.000 0.478 231 L N -0.691 120.410 121.223 -0.204 0.000 2.265 231 L HA -0.245 4.095 4.340 0.000 0.000 0.215 231 L C 2.074 178.799 176.870 -0.240 0.000 1.117 231 L CA 0.876 55.520 54.840 -0.327 0.000 0.782 231 L CB -0.712 41.305 42.059 -0.069 0.000 0.914 231 L HN 0.306 nan 8.230 nan 0.000 0.441 232 C N -0.903 118.300 119.300 -0.163 0.000 2.791 232 C HA 0.140 4.600 4.460 0.000 0.000 0.270 232 C C 1.550 176.392 174.990 -0.246 0.000 1.257 232 C CA -0.379 58.539 59.018 -0.166 0.000 1.699 232 C CB -1.088 26.585 27.740 -0.111 0.000 1.904 232 C HN 0.508 nan 8.230 nan 0.000 0.603 233 S N 0.461 115.988 115.700 -0.288 0.000 2.704 233 S HA 0.474 4.944 4.470 0.000 0.000 0.305 233 S C -2.235 172.199 174.600 -0.277 0.000 1.107 233 S CA -0.956 57.083 58.200 -0.269 0.000 0.993 233 S CB 1.203 64.249 63.200 -0.257 0.000 1.110 233 S HN -0.093 nan 8.310 nan 0.000 0.534 234 P HA 0.052 nan 4.420 nan 0.000 0.223 234 P C 1.156 178.304 177.300 -0.253 0.000 1.144 234 P CA 1.238 64.225 63.100 -0.188 0.000 0.783 234 P CB -0.247 31.381 31.700 -0.120 0.000 0.771 235 A N -0.298 122.267 122.820 -0.425 0.000 2.172 235 A HA 0.132 4.452 4.320 0.000 0.000 0.216 235 A C 1.771 179.133 177.584 -0.369 0.000 1.154 235 A CA 1.456 53.172 52.037 -0.535 0.000 0.701 235 A CB -0.884 17.326 19.000 -1.317 0.000 0.789 235 A HN 0.219 nan 8.150 nan 0.000 0.465 236 A N -1.321 121.220 122.820 -0.465 0.000 2.676 236 A HA 0.655 4.975 4.320 0.000 0.000 0.297 236 A C 1.447 178.894 177.584 -0.228 0.000 1.132 236 A CA 0.657 52.403 52.037 -0.484 0.000 0.972 236 A CB -0.437 18.026 19.000 -0.896 0.000 1.197 236 A HN 0.762 nan 8.150 nan 0.000 0.524 237 A N -1.226 121.521 122.820 -0.123 0.000 2.125 237 A HA -0.069 4.251 4.320 0.000 0.000 0.219 237 A C 1.265 178.909 177.584 0.100 0.000 1.156 237 A CA 1.171 53.186 52.037 -0.036 0.000 0.671 237 A CB -0.412 18.570 19.000 -0.030 0.000 0.794 237 A HN 0.777 nan 8.150 nan 0.000 0.459 238 W N -0.216 121.013 121.300 -0.118 0.000 2.818 238 W HA 0.449 5.110 4.660 0.000 0.000 0.403 238 W C -0.542 175.925 176.519 -0.087 0.000 0.991 238 W CA -0.995 56.297 57.345 -0.090 0.000 1.925 238 W CB 0.216 29.639 29.460 -0.063 0.000 1.166 238 W HN 0.003 nan 8.180 nan 0.000 0.605 239 I N 2.168 122.684 120.570 -0.091 0.000 2.312 239 I HA 0.289 4.459 4.170 0.000 0.000 0.290 239 I C 0.405 176.413 176.117 -0.182 0.000 1.008 239 I CA -0.299 60.903 61.300 -0.163 0.000 1.226 239 I CB 1.143 39.058 38.000 -0.142 0.000 1.371 239 I HN -0.297 nan 8.210 nan 0.000 0.468 240 S N 3.379 118.949 115.700 -0.215 0.000 2.556 240 S HA 0.659 5.129 4.470 0.000 0.000 0.271 240 S C 0.317 174.826 174.600 -0.152 0.000 1.135 240 S CA 0.252 58.346 58.200 -0.177 0.000 0.858 240 S CB 1.783 64.858 63.200 -0.208 0.000 1.114 240 S HN 1.030 nan 8.310 nan 0.000 0.468 241 G N 2.345 111.091 108.800 -0.090 0.000 2.160 241 G HA2 -0.169 3.791 3.960 0.000 0.000 0.251 241 G HA3 -0.169 3.791 3.960 0.000 0.000 0.251 241 G C -0.356 174.537 174.900 -0.013 0.000 1.008 241 G CA 0.200 45.280 45.100 -0.034 0.000 0.724 241 G HN 0.561 nan 8.290 nan 0.000 0.514 242 Q N -0.729 119.058 119.800 -0.021 0.000 2.266 242 Q HA 0.667 5.008 4.340 0.000 0.000 0.261 242 Q C -0.092 175.917 176.000 0.016 0.000 0.985 242 Q CA -0.772 55.030 55.803 -0.001 0.000 0.873 242 Q CB 2.370 31.105 28.738 -0.005 0.000 1.306 242 Q HN 0.283 nan 8.270 nan 0.000 0.447 243 V N 3.277 123.207 119.914 0.027 0.000 2.326 243 V HA 0.222 4.342 4.120 0.000 0.000 0.281 243 V C -0.594 175.522 176.094 0.036 0.000 1.015 243 V CA -0.755 61.562 62.300 0.029 0.000 0.823 243 V CB 1.323 33.161 31.823 0.026 0.000 1.009 243 V HN 0.537 nan 8.190 nan 0.000 0.436 244 L N 5.806 127.057 121.223 0.047 0.000 2.261 244 L HA 0.515 4.856 4.340 0.000 0.000 0.289 244 L C 0.541 177.440 176.870 0.048 0.000 1.059 244 L CA 0.727 55.603 54.840 0.059 0.000 0.816 244 L CB 1.158 43.274 42.059 0.095 0.000 1.191 244 L HN 0.646 nan 8.230 nan 0.000 0.431 245 T N 4.698 119.275 114.554 0.038 0.000 2.794 245 T HA 0.417 4.768 4.350 0.000 0.000 0.296 245 T C -0.190 174.530 174.700 0.033 0.000 0.949 245 T CA -0.245 61.874 62.100 0.031 0.000 1.101 245 T CB 0.800 69.683 68.868 0.025 0.000 0.905 245 T HN 0.356 nan 8.240 nan 0.000 0.516 246 V N 4.031 123.964 119.914 0.032 0.000 2.340 246 V HA 0.443 4.564 4.120 0.000 0.000 0.277 246 V C 0.433 176.542 176.094 0.026 0.000 1.017 246 V CA -0.615 61.703 62.300 0.030 0.000 0.820 246 V CB 0.864 32.709 31.823 0.037 0.000 1.028 246 V HN 1.078 nan 8.190 nan 0.000 0.436 247 S N 1.210 116.924 115.700 0.023 0.000 3.088 247 S HA 0.336 4.806 4.470 0.000 0.000 0.249 247 S C 1.049 175.662 174.600 0.021 0.000 0.877 247 S CA 0.371 58.585 58.200 0.023 0.000 1.184 247 S CB 0.533 63.749 63.200 0.026 0.000 1.170 247 S HN 1.754 nan 8.310 nan 0.000 0.603 248 G N 0.842 109.652 108.800 0.017 0.000 2.225 248 G HA2 0.135 4.095 3.960 0.000 0.000 0.267 248 G HA3 0.135 4.095 3.960 0.000 0.000 0.267 248 G C 1.314 176.225 174.900 0.018 0.000 1.024 248 G CA 0.676 45.785 45.100 0.015 0.000 0.784 248 G HN 2.107 nan 8.290 nan 0.000 0.507 249 G N -2.871 105.941 108.800 0.020 0.000 2.175 249 G HA2 0.324 4.284 3.960 0.000 0.000 0.244 249 G HA3 0.324 4.284 3.960 0.000 0.000 0.244 249 G C 1.264 176.180 174.900 0.028 0.000 0.982 249 G CA 0.874 45.986 45.100 0.021 0.000 0.641 249 G HN 2.374 nan 8.290 nan 0.000 0.527 250 G N -1.771 107.049 108.800 0.033 0.000 2.782 250 G HA2 0.817 4.778 3.960 0.000 0.000 0.304 250 G HA3 0.817 4.778 3.960 0.000 0.000 0.304 250 G C -0.658 174.269 174.900 0.046 0.000 1.315 250 G CA 0.477 45.604 45.100 0.046 0.000 0.791 250 G HN 1.602 nan 8.290 nan 0.000 0.519 251 V N -1.941 118.010 119.914 0.062 0.000 2.459 251 V HA 0.720 4.840 4.120 0.000 0.000 0.295 251 V C -0.924 175.213 176.094 0.070 0.000 1.029 251 V CA -1.020 61.315 62.300 0.058 0.000 0.874 251 V CB 1.253 33.108 31.823 0.053 0.000 0.985 251 V HN 0.516 nan 8.190 nan 0.000 0.438 252 Q N 3.024 122.853 119.800 0.049 0.000 2.390 252 Q HA 0.729 5.070 4.340 0.000 0.000 0.249 252 Q C 0.252 176.275 176.000 0.039 0.000 0.996 252 Q CA 0.714 56.539 55.803 0.037 0.000 0.899 252 Q CB 1.094 29.845 28.738 0.022 0.000 1.216 252 Q HN 1.169 nan 8.270 nan 0.000 0.465 253 E N 0.000 120.228 120.200 0.046 0.000 2.725 253 E HA 0.000 4.350 4.350 0.000 0.000 0.291 253 E CA 0.000 56.427 56.400 0.045 0.000 0.976 253 E CB 0.000 29.734 29.700 0.057 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440