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 3lf2_1_A DATA FIRST_RESID 3 DATA SEQUENCE PYDLSEAVAV VTGGSSGIGL ATVELLLEAG AAVAFCARDG ERLRAAESAL DATA SEQUENCE RQRFPGARLF ASVCDVLDAL QVRAFAEACE RTLGCASILV NNAGQGRVST DATA SEQUENCE FAETTDEAWS EELQLKFFSV IHPVRAFLPQ LESRADAAIV CVNSLLASQP DATA SEQUENCE EPHMVATSAA RAGVKNLVRS MAFEFAPKGV RVNGILIGLV ESGQWRRRFE DATA SEQUENCE AXXXXXXDWA QWTAQLARNK QIPLGRLGKP IEAARAILFL ASPLSAYTTG DATA SEQUENCE SHIDVSGGLS RHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.438 177.300 0.230 0.000 1.155 3 P CA 0.000 63.202 63.100 0.170 0.000 0.800 3 P CB 0.000 31.848 31.700 0.246 0.000 0.726 4 Y N 0.405 120.727 120.300 0.036 0.000 2.341 4 Y HA 0.789 5.340 4.550 0.000 0.000 0.338 4 Y C -0.881 175.029 175.900 0.016 0.000 0.965 4 Y CA -1.171 56.947 58.100 0.030 0.000 1.108 4 Y CB 1.592 40.075 38.460 0.039 0.000 1.180 4 Y HN -0.263 nan 8.280 nan 0.000 0.458 5 D N 5.641 126.037 120.400 -0.006 0.000 2.464 5 D HA 0.262 4.902 4.640 0.000 0.000 0.243 5 D C -0.580 175.706 176.300 -0.023 0.000 1.104 5 D CA -0.410 53.549 54.000 -0.068 0.000 0.883 5 D CB 0.933 41.710 40.800 -0.038 0.000 1.050 5 D HN 0.857 nan 8.370 nan 0.000 0.524 6 L N 2.728 123.929 121.223 -0.037 0.000 2.848 6 L HA 0.101 4.441 4.340 0.000 0.000 0.240 6 L C 1.975 178.832 176.870 -0.022 0.000 1.232 6 L CA -0.134 54.705 54.840 -0.002 0.000 1.031 6 L CB -0.017 42.061 42.059 0.032 0.000 1.338 6 L HN 0.301 nan 8.230 nan 0.000 0.509 7 S N -1.226 114.454 115.700 -0.033 0.000 2.442 7 S HA -0.199 4.271 4.470 0.000 0.000 0.236 7 S C 1.653 176.242 174.600 -0.018 0.000 1.007 7 S CA 1.060 59.242 58.200 -0.029 0.000 0.965 7 S CB 0.006 63.188 63.200 -0.029 0.000 0.773 7 S HN 0.422 nan 8.310 nan 0.000 0.504 8 E N 1.522 121.715 120.200 -0.013 0.000 2.371 8 E HA 0.390 4.740 4.350 0.000 0.000 0.194 8 E C 0.694 177.289 176.600 -0.009 0.000 1.012 8 E CA 0.486 56.880 56.400 -0.010 0.000 0.860 8 E CB -0.009 29.686 29.700 -0.007 0.000 0.811 8 E HN 0.726 nan 8.360 nan 0.000 0.502 9 A N -0.031 122.785 122.820 -0.008 0.000 2.316 9 A HA 0.463 4.783 4.320 0.000 0.000 0.284 9 A C -0.537 177.042 177.584 -0.008 0.000 1.115 9 A CA -0.514 51.519 52.037 -0.007 0.000 0.812 9 A CB 1.091 20.090 19.000 -0.002 0.000 1.064 9 A HN 0.014 nan 8.150 nan 0.000 0.489 10 V N 1.982 121.891 119.914 -0.010 0.000 2.326 10 V HA 0.559 4.679 4.120 0.000 0.000 0.281 10 V C 0.407 176.490 176.094 -0.018 0.000 1.015 10 V CA -0.143 62.152 62.300 -0.008 0.000 0.823 10 V CB 0.809 32.627 31.823 -0.009 0.000 1.009 10 V HN 1.111 nan 8.190 nan 0.000 0.436 11 A N 5.225 128.038 122.820 -0.010 0.000 2.304 11 A HA 0.862 5.182 4.320 0.000 0.000 0.323 11 A C -0.630 176.940 177.584 -0.024 0.000 1.195 11 A CA -0.500 51.523 52.037 -0.024 0.000 0.826 11 A CB 1.403 20.400 19.000 -0.006 0.000 1.184 11 A HN 0.603 nan 8.150 nan 0.000 0.496 12 V N 2.818 122.674 119.914 -0.097 0.000 2.459 12 V HA 0.484 4.604 4.120 0.000 0.000 0.295 12 V C -0.482 175.596 176.094 -0.027 0.000 1.029 12 V CA -0.452 61.784 62.300 -0.107 0.000 0.874 12 V CB 1.608 33.148 31.823 -0.471 0.000 0.985 12 V HN 0.618 nan 8.190 nan 0.000 0.438 13 V N 3.863 123.843 119.914 0.110 0.000 2.380 13 V HA 0.353 4.473 4.120 0.000 0.000 0.286 13 V C 0.356 176.550 176.094 0.167 0.000 1.015 13 V CA -0.551 61.816 62.300 0.111 0.000 0.834 13 V CB 1.964 33.846 31.823 0.098 0.000 1.009 13 V HN 1.024 nan 8.190 nan 0.000 0.428 14 T N 0.880 115.507 114.554 0.122 0.000 2.851 14 T HA 0.527 4.877 4.350 0.000 0.000 0.298 14 T C 0.980 175.725 174.700 0.076 0.000 0.977 14 T CA 0.513 62.676 62.100 0.106 0.000 1.126 14 T CB 1.203 70.140 68.868 0.114 0.000 0.916 14 T HN 1.968 nan 8.240 nan 0.000 0.529 15 G N 1.906 110.744 108.800 0.063 0.000 2.248 15 G HA2 -0.083 3.877 3.960 0.000 0.000 0.263 15 G HA3 -0.083 3.877 3.960 0.000 0.000 0.263 15 G C 0.653 175.589 174.900 0.060 0.000 1.082 15 G CA -0.118 45.015 45.100 0.055 0.000 0.863 15 G HN 1.456 nan 8.290 nan 0.000 0.495 16 G N -0.403 108.471 108.800 0.123 0.000 3.189 16 G HA2 0.381 4.341 3.960 0.000 0.000 0.225 16 G HA3 0.381 4.341 3.960 0.000 0.000 0.225 16 G C 1.501 176.275 174.900 -0.210 0.000 1.159 16 G CA 1.268 46.364 45.100 -0.007 0.000 0.763 16 G HN 1.483 nan 8.290 nan 0.000 0.549 17 S N -0.232 115.482 115.700 0.024 0.000 2.558 17 S HA 0.322 4.792 4.470 0.000 0.000 0.217 17 S C 0.939 175.516 174.600 -0.038 0.000 0.975 17 S CA 0.611 58.825 58.200 0.024 0.000 0.912 17 S CB -0.017 63.290 63.200 0.179 0.000 0.776 17 S HN 0.761 nan 8.310 nan 0.000 0.526 18 S N -1.589 114.084 115.700 -0.045 0.000 2.655 18 S HA 0.673 5.143 4.470 0.000 0.000 0.266 18 S C 0.559 175.147 174.600 -0.020 0.000 1.149 18 S CA -0.252 57.930 58.200 -0.031 0.000 0.818 18 S CB 0.532 63.728 63.200 -0.006 0.000 1.130 18 S HN 1.595 nan 8.310 nan 0.000 0.476 19 G N 1.305 110.102 108.800 -0.004 0.000 2.614 19 G HA2 -0.289 3.671 3.960 0.000 0.000 0.303 19 G HA3 -0.289 3.671 3.960 0.000 0.000 0.303 19 G C 0.819 175.724 174.900 0.009 0.000 1.270 19 G CA 0.516 45.625 45.100 0.015 0.000 0.988 19 G HN 1.393 nan 8.290 nan 0.000 0.551 20 I N 1.739 122.322 120.570 0.022 0.000 2.264 20 I HA -0.123 4.047 4.170 0.000 0.000 0.248 20 I C 3.055 179.171 176.117 -0.001 0.000 1.111 20 I CA 1.866 63.177 61.300 0.019 0.000 1.382 20 I CB -0.803 37.217 38.000 0.032 0.000 1.060 20 I HN 0.625 nan 8.210 nan 0.000 0.418 21 G N 1.069 109.864 108.800 -0.009 0.000 2.421 21 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 21 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 21 G C 1.619 176.466 174.900 -0.088 0.000 1.171 21 G CA 0.523 45.605 45.100 -0.029 0.000 0.775 21 G HN 0.239 nan 8.290 nan 0.000 0.543 22 L N 1.518 122.672 121.223 -0.114 0.000 2.017 22 L HA 0.149 4.489 4.340 0.000 0.000 0.208 22 L C 3.069 179.881 176.870 -0.096 0.000 1.073 22 L CA 2.148 56.884 54.840 -0.173 0.000 0.745 22 L CB -0.875 41.101 42.059 -0.139 0.000 0.894 22 L HN 0.244 nan 8.230 nan 0.000 0.432 23 A N -1.750 121.046 122.820 -0.040 0.000 1.940 23 A HA -0.214 4.107 4.320 0.000 0.000 0.219 23 A C 2.239 179.822 177.584 -0.002 0.000 1.176 23 A CA 2.323 54.358 52.037 -0.003 0.000 0.631 23 A CB -1.130 17.878 19.000 0.012 0.000 0.814 23 A HN 0.537 nan 8.150 nan 0.000 0.446 24 T N -0.568 113.974 114.554 -0.019 0.000 2.770 24 T HA -0.078 4.272 4.350 0.000 0.000 0.263 24 T C 1.882 176.566 174.700 -0.026 0.000 1.039 24 T CA 1.388 63.481 62.100 -0.012 0.000 1.142 24 T CB -0.414 68.449 68.868 -0.009 0.000 0.868 24 T HN 0.153 nan 8.240 nan 0.000 0.435 25 V N 1.779 121.650 119.914 -0.071 0.000 2.332 25 V HA -0.216 3.904 4.120 0.000 0.000 0.248 25 V C 2.473 178.507 176.094 -0.100 0.000 1.055 25 V CA 1.752 63.991 62.300 -0.102 0.000 1.038 25 V CB -0.656 31.021 31.823 -0.243 0.000 0.651 25 V HN 0.558 nan 8.190 nan 0.000 0.450 26 E N -0.013 120.158 120.200 -0.048 0.000 2.031 26 E HA -0.199 4.151 4.350 0.000 0.000 0.193 26 E C 2.276 178.865 176.600 -0.017 0.000 0.994 26 E CA 1.337 57.759 56.400 0.037 0.000 0.800 26 E CB -0.255 29.541 29.700 0.160 0.000 0.752 26 E HN 0.474 nan 8.360 nan 0.000 0.447 27 L N 0.704 121.953 121.223 0.044 0.000 2.079 27 L HA -0.229 4.111 4.340 0.000 0.000 0.210 27 L C 2.471 179.396 176.870 0.092 0.000 1.081 27 L CA 0.944 55.849 54.840 0.109 0.000 0.752 27 L CB -0.363 41.760 42.059 0.108 0.000 0.896 27 L HN 0.208 nan 8.230 nan 0.000 0.433 28 L N -1.189 120.037 121.223 0.004 0.000 2.056 28 L HA -0.229 4.111 4.340 0.000 0.000 0.207 28 L C 2.469 179.248 176.870 -0.152 0.000 1.078 28 L CA 0.644 55.474 54.840 -0.017 0.000 0.749 28 L CB -0.409 41.640 42.059 -0.017 0.000 0.901 28 L HN 0.222 nan 8.230 nan 0.000 0.433 29 L N -0.001 121.015 121.223 -0.346 0.000 2.046 29 L HA -0.233 4.107 4.340 0.000 0.000 0.208 29 L C 2.518 179.028 176.870 -0.599 0.000 1.077 29 L CA 1.736 56.220 54.840 -0.593 0.000 0.747 29 L CB -1.205 40.175 42.059 -1.132 0.000 0.896 29 L HN 0.397 nan 8.230 nan 0.000 0.432 30 E N -0.331 119.532 120.200 -0.561 0.000 2.160 30 E HA -0.189 4.161 4.350 0.000 0.000 0.195 30 E C 1.852 178.331 176.600 -0.201 0.000 0.991 30 E CA 1.100 57.399 56.400 -0.169 0.000 0.810 30 E CB 0.115 29.870 29.700 0.093 0.000 0.742 30 E HN 0.433 nan 8.360 nan 0.000 0.466 31 A N -0.260 122.405 122.820 -0.259 0.000 2.251 31 A HA 0.275 4.595 4.320 0.000 0.000 0.209 31 A C 1.566 179.025 177.584 -0.208 0.000 1.187 31 A CA 0.791 52.592 52.037 -0.394 0.000 0.823 31 A CB -0.269 18.502 19.000 -0.383 0.000 0.846 31 A HN 0.440 nan 8.150 nan 0.000 0.486 32 G N -1.894 106.808 108.800 -0.163 0.000 2.132 32 G HA2 0.092 4.052 3.960 0.000 0.000 0.234 32 G HA3 0.092 4.052 3.960 0.000 0.000 0.234 32 G C 0.385 175.239 174.900 -0.077 0.000 0.989 32 G CA 0.277 45.314 45.100 -0.105 0.000 0.676 32 G HN 1.558 nan 8.290 nan 0.000 0.522 33 A N -0.030 122.743 122.820 -0.079 0.000 2.371 33 A HA 0.845 5.165 4.320 0.000 0.000 0.257 33 A C 0.950 178.514 177.584 -0.034 0.000 1.089 33 A CA 0.793 52.804 52.037 -0.043 0.000 0.794 33 A CB 0.632 19.617 19.000 -0.024 0.000 1.029 33 A HN 2.087 nan 8.150 nan 0.000 0.488 34 A N 1.822 124.636 122.820 -0.010 0.000 2.454 34 A HA 0.527 4.847 4.320 0.000 0.000 0.260 34 A C -0.143 177.460 177.584 0.032 0.000 1.106 34 A CA -0.093 51.952 52.037 0.013 0.000 0.780 34 A CB -0.192 18.815 19.000 0.013 0.000 1.044 34 A HN 1.094 nan 8.150 nan 0.000 0.498 35 V N 1.617 121.573 119.914 0.069 0.000 2.656 35 V HA 0.753 4.873 4.120 0.000 0.000 0.307 35 V C 0.255 176.473 176.094 0.206 0.000 1.051 35 V CA -0.220 62.145 62.300 0.109 0.000 0.893 35 V CB 1.703 33.578 31.823 0.086 0.000 0.999 35 V HN 1.255 nan 8.190 nan 0.000 0.426 36 A N 4.515 127.475 122.820 0.233 0.000 2.371 36 A HA 1.009 5.329 4.320 0.000 0.000 0.311 36 A C -1.061 176.775 177.584 0.420 0.000 1.068 36 A CA -0.478 51.755 52.037 0.328 0.000 0.744 36 A CB 1.322 20.522 19.000 0.333 0.000 1.239 36 A HN 1.198 nan 8.150 nan 0.000 0.435 37 F N 0.453 120.535 119.950 0.219 0.000 2.599 37 F HA 0.767 5.294 4.527 -0.000 0.000 0.311 37 F C -0.361 175.438 175.800 -0.000 0.000 1.076 37 F CA -1.176 56.909 58.000 0.142 0.000 0.937 37 F CB 0.871 39.898 39.000 0.045 0.000 1.282 37 F HN 0.857 nan 8.300 nan 0.000 0.460 38 C N 1.830 121.088 119.300 -0.069 0.000 3.044 38 C HA 1.076 5.536 4.460 0.000 0.000 0.315 38 C C -0.409 174.503 174.990 -0.129 0.000 1.320 38 C CA -0.096 58.669 59.018 -0.422 0.000 1.582 38 C CB 0.910 27.992 27.740 -1.096 0.000 2.039 38 C HN 1.866 nan 8.230 nan 0.000 0.466 39 A N 1.112 123.835 122.820 -0.162 0.000 2.490 39 A HA 0.696 5.016 4.320 0.000 0.000 0.292 39 A C 0.151 177.687 177.584 -0.080 0.000 1.047 39 A CA -0.684 51.318 52.037 -0.058 0.000 0.632 39 A CB 0.423 19.443 19.000 0.034 0.000 1.323 39 A HN 0.891 nan 8.150 nan 0.000 0.448 40 R N -0.121 120.354 120.500 -0.041 0.000 2.080 40 R HA 0.035 4.375 4.340 0.000 0.000 0.222 40 R C -0.119 176.162 176.300 -0.032 0.000 1.107 40 R CA 0.877 56.954 56.100 -0.038 0.000 0.980 40 R CB 0.066 30.355 30.300 -0.019 0.000 0.879 40 R HN 0.696 nan 8.270 nan 0.000 0.439 41 D N 0.667 121.057 120.400 -0.017 0.000 2.359 41 D HA 0.015 4.655 4.640 0.000 0.000 0.250 41 D C 1.014 177.305 176.300 -0.014 0.000 1.264 41 D CA 0.018 54.011 54.000 -0.011 0.000 0.911 41 D CB 1.140 41.940 40.800 0.000 0.000 1.056 41 D HN 0.232 nan 8.370 nan 0.000 0.499 42 G N 3.669 112.454 108.800 -0.025 0.000 2.442 42 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 42 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 42 G C 1.203 176.092 174.900 -0.018 0.000 1.141 42 G CA 0.846 45.926 45.100 -0.034 0.000 0.763 42 G HN 0.605 nan 8.290 nan 0.000 0.554 43 E N -0.033 120.163 120.200 -0.005 0.000 2.046 43 E HA -0.056 4.294 4.350 0.000 0.000 0.190 43 E C 2.496 179.106 176.600 0.018 0.000 0.982 43 E CA 0.513 56.916 56.400 0.004 0.000 0.800 43 E CB -0.158 29.544 29.700 0.002 0.000 0.756 43 E HN 0.381 nan 8.360 nan 0.000 0.449 44 R N 0.500 121.013 120.500 0.022 0.000 2.096 44 R HA -0.125 4.215 4.340 0.000 0.000 0.235 44 R C 2.499 178.844 176.300 0.075 0.000 1.127 44 R CA 1.040 57.162 56.100 0.037 0.000 0.968 44 R CB -0.278 30.039 30.300 0.030 0.000 0.861 44 R HN 0.290 nan 8.270 nan 0.000 0.440 45 L N 1.093 122.360 121.223 0.075 0.000 1.994 45 L HA -0.194 4.146 4.340 0.000 0.000 0.208 45 L C 1.882 178.822 176.870 0.117 0.000 1.071 45 L CA 1.945 56.860 54.840 0.125 0.000 0.745 45 L CB -0.645 41.412 42.059 -0.004 0.000 0.892 45 L HN 0.243 nan 8.230 nan 0.000 0.431 46 R N -0.583 119.941 120.500 0.040 0.000 2.115 46 R HA -0.038 4.302 4.340 0.000 0.000 0.226 46 R C 2.288 178.628 176.300 0.067 0.000 1.100 46 R CA 1.071 57.192 56.100 0.034 0.000 0.980 46 R CB -0.275 30.027 30.300 0.003 0.000 0.875 46 R HN 0.508 nan 8.270 nan 0.000 0.445 47 A N 1.522 124.379 122.820 0.062 0.000 1.858 47 A HA -0.136 4.184 4.320 0.000 0.000 0.216 47 A C 2.406 180.037 177.584 0.078 0.000 1.190 47 A CA 1.713 53.783 52.037 0.055 0.000 0.617 47 A CB -0.860 18.162 19.000 0.038 0.000 0.827 47 A HN 0.366 nan 8.150 nan 0.000 0.443 48 A N -0.333 122.549 122.820 0.103 0.000 1.892 48 A HA -0.283 4.037 4.320 0.000 0.000 0.218 48 A C 2.062 179.752 177.584 0.176 0.000 1.188 48 A CA 2.149 54.250 52.037 0.107 0.000 0.631 48 A CB -0.763 18.295 19.000 0.097 0.000 0.822 48 A HN 0.705 nan 8.150 nan 0.000 0.447 49 E N -0.273 120.104 120.200 0.295 0.000 2.097 49 E HA -0.184 4.166 4.350 0.000 0.000 0.196 49 E C 2.149 178.852 176.600 0.172 0.000 1.000 49 E CA 1.506 58.086 56.400 0.299 0.000 0.804 49 E CB -0.113 29.698 29.700 0.186 0.000 0.740 49 E HN 0.588 nan 8.360 nan 0.000 0.454 50 S N 0.241 116.010 115.700 0.115 0.000 2.355 50 S HA -0.111 4.359 4.470 0.000 0.000 0.222 50 S C 2.042 176.686 174.600 0.073 0.000 1.031 50 S CA 0.925 59.173 58.200 0.080 0.000 0.993 50 S CB -0.237 62.995 63.200 0.054 0.000 0.859 50 S HN 0.492 nan 8.310 nan 0.000 0.453 51 A N 1.863 124.722 122.820 0.066 0.000 1.908 51 A HA -0.050 4.270 4.320 0.000 0.000 0.218 51 A C 2.039 179.661 177.584 0.064 0.000 1.181 51 A CA 1.098 53.160 52.037 0.042 0.000 0.627 51 A CB -0.685 18.331 19.000 0.028 0.000 0.818 51 A HN 0.365 nan 8.150 nan 0.000 0.445 52 L N -0.347 120.952 121.223 0.127 0.000 2.012 52 L HA -0.158 4.182 4.340 0.000 0.000 0.210 52 L C 2.658 179.681 176.870 0.255 0.000 1.073 52 L CA 2.001 56.983 54.840 0.236 0.000 0.748 52 L CB -1.334 40.872 42.059 0.245 0.000 0.891 52 L HN 0.459 nan 8.230 nan 0.000 0.431 53 R N -0.800 119.808 120.500 0.179 0.000 2.120 53 R HA -0.205 4.135 4.340 0.000 0.000 0.234 53 R C 2.147 178.504 176.300 0.096 0.000 1.123 53 R CA 0.979 57.170 56.100 0.151 0.000 0.975 53 R CB -0.157 30.214 30.300 0.117 0.000 0.866 53 R HN 0.344 nan 8.270 nan 0.000 0.446 54 Q N 1.197 121.028 119.800 0.052 0.000 1.967 54 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 54 Q C 2.069 178.026 176.000 -0.072 0.000 0.985 54 Q CA 1.791 57.592 55.803 -0.004 0.000 0.839 54 Q CB -0.143 28.587 28.738 -0.015 0.000 0.906 54 Q HN 0.133 nan 8.270 nan 0.000 0.423 55 R N -1.362 119.040 120.500 -0.163 0.000 2.152 55 R HA -0.070 4.270 4.340 0.000 0.000 0.232 55 R C -0.319 175.588 176.300 -0.656 0.000 1.117 55 R CA 0.820 56.645 56.100 -0.457 0.000 0.981 55 R CB 0.052 29.960 30.300 -0.654 0.000 0.870 55 R HN 0.213 nan 8.270 nan 0.000 0.451 56 F N 0.026 119.988 119.950 0.021 0.000 2.550 56 F HA 0.389 4.916 4.527 0.000 0.000 0.348 56 F C -1.830 173.984 175.800 0.024 0.000 1.219 56 F CA -2.756 55.257 58.000 0.021 0.000 1.203 56 F CB 1.699 40.715 39.000 0.025 0.000 1.436 56 F HN -0.127 nan 8.300 nan 0.000 0.541 57 P HA -0.215 nan 4.420 nan 0.000 0.217 57 P C 1.905 179.264 177.300 0.098 0.000 1.162 57 P CA 2.018 65.170 63.100 0.087 0.000 0.901 57 P CB 0.210 31.940 31.700 0.051 0.000 0.793 58 G N -0.788 108.072 108.800 0.100 0.000 2.598 58 G HA2 0.024 3.984 3.960 0.000 0.000 0.215 58 G HA3 0.024 3.984 3.960 0.000 0.000 0.215 58 G C 0.498 175.446 174.900 0.081 0.000 1.131 58 G CA 0.359 45.506 45.100 0.077 0.000 0.785 58 G HN 0.513 nan 8.290 nan 0.000 0.539 59 A N 0.688 123.576 122.820 0.114 0.000 2.592 59 A HA 0.167 4.487 4.320 0.000 0.000 0.250 59 A C 0.596 178.227 177.584 0.079 0.000 1.017 59 A CA 0.161 52.255 52.037 0.094 0.000 0.794 59 A CB -0.070 19.015 19.000 0.142 0.000 0.917 59 A HN 0.468 nan 8.150 nan 0.000 0.515 60 R N 1.643 122.177 120.500 0.055 0.000 2.308 60 R HA 0.413 4.753 4.340 0.000 0.000 0.325 60 R C -0.851 175.506 176.300 0.095 0.000 1.161 60 R CA -0.227 55.911 56.100 0.064 0.000 1.022 60 R CB 0.270 30.593 30.300 0.039 0.000 1.091 60 R HN 0.557 nan 8.270 nan 0.000 0.497 61 L N 3.804 125.108 121.223 0.136 0.000 2.410 61 L HA 0.550 4.890 4.340 0.000 0.000 0.270 61 L C -1.685 175.331 176.870 0.243 0.000 0.983 61 L CA -0.840 54.113 54.840 0.187 0.000 0.822 61 L CB 1.642 43.817 42.059 0.193 0.000 1.285 61 L HN 0.429 nan 8.230 nan 0.000 0.409 62 F N 4.970 124.957 119.950 0.062 0.000 2.536 62 F HA 0.849 5.376 4.527 0.000 0.000 0.322 62 F C -0.860 174.893 175.800 -0.078 0.000 1.144 62 F CA -0.473 57.534 58.000 0.011 0.000 0.924 62 F CB 1.538 40.552 39.000 0.022 0.000 1.181 62 F HN 0.663 nan 8.300 nan 0.000 0.438 63 A N 4.080 126.400 122.820 -0.832 0.000 2.355 63 A HA 0.800 5.120 4.320 0.000 0.000 0.317 63 A C -1.069 175.927 177.584 -0.980 0.000 1.094 63 A CA -0.555 50.843 52.037 -1.066 0.000 0.764 63 A CB 1.574 19.937 19.000 -1.061 0.000 1.230 63 A HN 0.753 nan 8.150 nan 0.000 0.448 64 S N 1.067 116.303 115.700 -0.772 0.000 2.536 64 S HA 0.530 5.000 4.470 0.000 0.000 0.271 64 S C -0.780 173.585 174.600 -0.390 0.000 1.134 64 S CA -0.411 57.492 58.200 -0.495 0.000 0.897 64 S CB 1.335 64.367 63.200 -0.281 0.000 1.094 64 S HN 0.908 nan 8.310 nan 0.000 0.473 65 V N 3.128 122.897 119.914 -0.243 0.000 2.655 65 V HA 0.423 4.543 4.120 0.000 0.000 0.300 65 V C 0.372 176.345 176.094 -0.202 0.000 1.044 65 V CA -0.056 62.129 62.300 -0.193 0.000 1.095 65 V CB 0.524 32.282 31.823 -0.108 0.000 0.952 65 V HN 0.923 nan 8.190 nan 0.000 0.485 66 C N 4.664 123.830 119.300 -0.223 0.000 3.094 66 C HA 0.357 4.817 4.460 0.000 0.000 0.414 66 C C -1.265 173.652 174.990 -0.121 0.000 0.993 66 C CA -0.952 57.949 59.018 -0.194 0.000 1.217 66 C CB 1.233 28.735 27.740 -0.396 0.000 1.603 66 C HN 0.964 nan 8.230 nan 0.000 0.564 67 D N 3.187 123.563 120.400 -0.039 0.000 2.359 67 D HA 0.283 4.923 4.640 0.000 0.000 0.230 67 D C 1.315 177.653 176.300 0.062 0.000 1.118 67 D CA -0.066 53.937 54.000 0.005 0.000 0.844 67 D CB 1.719 42.529 40.800 0.017 0.000 1.059 67 D HN 0.746 nan 8.370 nan 0.000 0.493 68 V N 2.611 122.575 119.914 0.084 0.000 2.867 68 V HA -0.151 3.969 4.120 0.000 0.000 0.260 68 V C 1.796 178.052 176.094 0.270 0.000 1.099 68 V CA 0.824 63.230 62.300 0.177 0.000 1.122 68 V CB -0.681 31.238 31.823 0.160 0.000 0.708 68 V HN 0.412 nan 8.190 nan 0.000 0.490 69 L N 0.599 121.933 121.223 0.184 0.000 2.376 69 L HA 0.207 4.547 4.340 0.000 0.000 0.219 69 L C 1.097 178.124 176.870 0.262 0.000 1.133 69 L CA 1.139 56.085 54.840 0.177 0.000 0.816 69 L CB -0.916 41.201 42.059 0.097 0.000 0.933 69 L HN 0.476 nan 8.230 nan 0.000 0.449 70 D N -0.764 119.760 120.400 0.206 0.000 2.443 70 D HA 0.278 4.918 4.640 0.000 0.000 0.221 70 D C 1.105 177.397 176.300 -0.013 0.000 1.097 70 D CA 0.324 54.377 54.000 0.089 0.000 0.865 70 D CB 1.684 42.508 40.800 0.040 0.000 1.034 70 D HN 0.063 nan 8.370 nan 0.000 0.511 71 A N 4.164 126.815 122.820 -0.282 0.000 1.917 71 A HA -0.221 4.099 4.320 0.000 0.000 0.219 71 A C 1.920 179.383 177.584 -0.203 0.000 1.182 71 A CA 1.014 52.726 52.037 -0.541 0.000 0.633 71 A CB -0.366 18.239 19.000 -0.657 0.000 0.819 71 A HN 0.581 nan 8.150 nan 0.000 0.448 72 L N -0.280 120.870 121.223 -0.121 0.000 2.046 72 L HA -0.193 4.147 4.340 0.000 0.000 0.208 72 L C 2.533 179.391 176.870 -0.020 0.000 1.077 72 L CA 2.221 57.023 54.840 -0.062 0.000 0.747 72 L CB -0.746 41.287 42.059 -0.044 0.000 0.896 72 L HN 0.513 nan 8.230 nan 0.000 0.432 73 Q N -1.516 118.285 119.800 0.001 0.000 2.079 73 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 73 Q C 2.155 178.215 176.000 0.100 0.000 0.974 73 Q CA 1.780 57.610 55.803 0.045 0.000 0.840 73 Q CB -0.164 28.596 28.738 0.037 0.000 0.898 73 Q HN 0.432 nan 8.270 nan 0.000 0.430 74 V N 0.943 120.914 119.914 0.094 0.000 2.343 74 V HA -0.290 3.830 4.120 0.000 0.000 0.247 74 V C 2.204 178.342 176.094 0.073 0.000 1.051 74 V CA 1.810 64.214 62.300 0.172 0.000 1.036 74 V CB -0.564 31.371 31.823 0.188 0.000 0.654 74 V HN 0.302 nan 8.190 nan 0.000 0.451 75 R N 0.112 120.598 120.500 -0.022 0.000 2.083 75 R HA -0.181 4.159 4.340 0.000 0.000 0.237 75 R C 2.468 178.732 176.300 -0.060 0.000 1.137 75 R CA 1.675 57.724 56.100 -0.084 0.000 0.951 75 R CB -0.678 29.574 30.300 -0.081 0.000 0.851 75 R HN 0.543 nan 8.270 nan 0.000 0.434 76 A N 0.610 123.437 122.820 0.012 0.000 1.933 76 A HA -0.198 4.122 4.320 0.000 0.000 0.218 76 A C 1.946 179.603 177.584 0.121 0.000 1.175 76 A CA 1.172 53.236 52.037 0.046 0.000 0.628 76 A CB -0.613 18.425 19.000 0.063 0.000 0.814 76 A HN 0.394 nan 8.150 nan 0.000 0.444 77 F N 1.064 121.034 119.950 0.033 0.000 2.146 77 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 77 F C 2.440 178.313 175.800 0.122 0.000 1.096 77 F CA 0.893 58.973 58.000 0.133 0.000 1.275 77 F CB -0.595 38.510 39.000 0.174 0.000 1.008 77 F HN 0.240 nan 8.300 nan 0.000 0.480 78 A N -0.064 122.585 122.820 -0.285 0.000 1.902 78 A HA -0.221 4.099 4.320 0.000 0.000 0.217 78 A C 2.261 179.590 177.584 -0.426 0.000 1.181 78 A CA 1.739 53.274 52.037 -0.837 0.000 0.623 78 A CB -1.033 17.152 19.000 -1.359 0.000 0.818 78 A HN 0.553 nan 8.150 nan 0.000 0.443 79 E N -0.211 119.829 120.200 -0.267 0.000 2.072 79 E HA -0.087 4.263 4.350 0.000 0.000 0.191 79 E C 2.068 178.576 176.600 -0.153 0.000 0.985 79 E CA 0.978 57.272 56.400 -0.177 0.000 0.801 79 E CB -0.246 29.382 29.700 -0.120 0.000 0.750 79 E HN 0.527 nan 8.360 nan 0.000 0.452 80 A N 0.259 123.013 122.820 -0.109 0.000 1.969 80 A HA -0.160 4.160 4.320 0.000 0.000 0.218 80 A C 2.409 179.761 177.584 -0.385 0.000 1.169 80 A CA 1.213 53.163 52.037 -0.145 0.000 0.635 80 A CB -0.775 18.289 19.000 0.105 0.000 0.810 80 A HN 0.509 nan 8.150 nan 0.000 0.445 81 C N -0.983 118.146 119.300 -0.286 0.000 2.432 81 C HA -0.090 4.370 4.460 0.000 0.000 0.277 81 C C 2.652 177.507 174.990 -0.225 0.000 1.249 81 C CA 1.244 60.093 59.018 -0.281 0.000 1.725 81 C CB -1.093 26.568 27.740 -0.131 0.000 2.028 81 C HN 0.781 nan 8.230 nan 0.000 0.477 82 E N 0.477 120.582 120.200 -0.158 0.000 2.051 82 E HA -0.203 4.147 4.350 0.000 0.000 0.192 82 E C 2.363 178.874 176.600 -0.148 0.000 0.991 82 E CA 1.029 57.358 56.400 -0.119 0.000 0.799 82 E CB -0.034 29.603 29.700 -0.104 0.000 0.748 82 E HN 0.440 nan 8.360 nan 0.000 0.449 83 R N -0.270 120.120 120.500 -0.183 0.000 2.120 83 R HA -0.070 4.270 4.340 0.000 0.000 0.234 83 R C 2.188 178.364 176.300 -0.206 0.000 1.123 83 R CA 1.538 57.534 56.100 -0.172 0.000 0.975 83 R CB -0.730 29.471 30.300 -0.164 0.000 0.866 83 R HN 0.256 nan 8.270 nan 0.000 0.446 84 T N 0.486 114.846 114.554 -0.323 0.000 3.010 84 T HA 0.176 4.526 4.350 0.000 0.000 0.252 84 T C 1.761 176.338 174.700 -0.205 0.000 1.047 84 T CA 0.576 62.467 62.100 -0.348 0.000 1.140 84 T CB 0.240 68.665 68.868 -0.739 0.000 0.885 84 T HN 0.110 nan 8.240 nan 0.000 0.464 85 L N -0.324 120.794 121.223 -0.175 0.000 2.878 85 L HA 0.475 4.815 4.340 0.000 0.000 0.253 85 L C 1.102 177.935 176.870 -0.062 0.000 1.135 85 L CA -0.263 54.527 54.840 -0.084 0.000 0.943 85 L CB 0.401 42.434 42.059 -0.043 0.000 1.307 85 L HN 0.417 nan 8.230 nan 0.000 0.545 86 G N -0.130 108.625 108.800 -0.075 0.000 2.655 86 G HA2 -0.188 3.772 3.960 0.000 0.000 0.680 86 G HA3 -0.188 3.772 3.960 0.000 0.000 0.680 86 G C -0.441 174.439 174.900 -0.035 0.000 1.302 86 G CA -0.805 44.264 45.100 -0.051 0.000 0.872 86 G HN -0.013 nan 8.290 nan 0.000 0.540 87 C N 1.298 120.584 119.300 -0.023 0.000 2.596 87 C HA 0.532 4.992 4.460 0.000 0.000 0.414 87 C C 1.692 176.690 174.990 0.013 0.000 1.396 87 C CA 0.612 59.629 59.018 -0.002 0.000 1.698 87 C CB -0.676 27.059 27.740 -0.009 0.000 2.572 87 C HN 1.742 nan 8.230 nan 0.000 0.604 88 A N 3.678 126.529 122.820 0.052 0.000 2.462 88 A HA 0.421 4.741 4.320 0.000 0.000 0.243 88 A C 1.087 178.675 177.584 0.006 0.000 1.076 88 A CA 0.423 52.476 52.037 0.026 0.000 0.773 88 A CB 0.287 19.302 19.000 0.026 0.000 1.010 88 A HN 1.206 nan 8.150 nan 0.000 0.493 89 S N 0.959 116.649 115.700 -0.016 0.000 2.559 89 S HA 0.388 4.858 4.470 0.000 0.000 0.226 89 S C 0.190 174.774 174.600 -0.026 0.000 1.030 89 S CA -0.038 58.152 58.200 -0.017 0.000 0.956 89 S CB -0.105 63.087 63.200 -0.013 0.000 0.900 89 S HN 0.549 nan 8.310 nan 0.000 0.510 90 I N 1.854 122.398 120.570 -0.043 0.000 2.533 90 I HA 0.534 4.704 4.170 0.000 0.000 0.290 90 I C -1.782 174.281 176.117 -0.091 0.000 1.056 90 I CA -1.009 60.261 61.300 -0.049 0.000 1.057 90 I CB 2.365 40.345 38.000 -0.033 0.000 1.240 90 I HN 0.120 nan 8.210 nan 0.000 0.423 91 L N 7.913 129.088 121.223 -0.080 0.000 2.376 91 L HA 0.606 4.946 4.340 0.000 0.000 0.275 91 L C -1.278 175.564 176.870 -0.047 0.000 0.987 91 L CA -0.415 54.357 54.840 -0.113 0.000 0.828 91 L CB 1.823 43.813 42.059 -0.114 0.000 1.249 91 L HN 0.296 nan 8.230 nan 0.000 0.409 92 V N 5.060 124.952 119.914 -0.036 0.000 2.334 92 V HA 0.489 4.609 4.120 0.000 0.000 0.281 92 V C -0.380 175.724 176.094 0.017 0.000 1.016 92 V CA -0.734 61.563 62.300 -0.004 0.000 0.832 92 V CB 1.293 33.117 31.823 0.002 0.000 0.999 92 V HN 0.714 nan 8.190 nan 0.000 0.439 93 N N 4.715 123.432 118.700 0.028 0.000 2.437 93 N HA 0.187 4.927 4.740 0.000 0.000 0.243 93 N C 0.678 176.210 175.510 0.037 0.000 1.041 93 N CA -0.042 53.036 53.050 0.047 0.000 0.940 93 N CB 1.363 39.884 38.487 0.057 0.000 1.133 93 N HN 0.781 nan 8.380 nan 0.000 0.506 94 N N 1.838 120.563 118.700 0.041 0.000 2.564 94 N HA -0.011 4.729 4.740 0.000 0.000 0.202 94 N C 0.172 175.702 175.510 0.034 0.000 1.052 94 N CA -0.111 52.959 53.050 0.034 0.000 0.872 94 N CB 0.356 38.861 38.487 0.031 0.000 1.303 94 N HN 0.411 nan 8.380 nan 0.000 0.440 95 A N 0.683 123.527 122.820 0.041 0.000 2.615 95 A HA 0.387 4.707 4.320 0.000 0.000 0.240 95 A C 0.606 178.209 177.584 0.033 0.000 1.003 95 A CA 1.187 53.247 52.037 0.038 0.000 0.778 95 A CB -0.728 18.300 19.000 0.047 0.000 0.907 95 A HN 0.628 nan 8.150 nan 0.000 0.507 96 G N 1.432 110.248 108.800 0.027 0.000 2.376 96 G HA2 0.579 4.539 3.960 0.000 0.000 0.302 96 G HA3 0.579 4.539 3.960 0.000 0.000 0.302 96 G C -1.346 173.563 174.900 0.014 0.000 1.586 96 G CA -0.206 44.907 45.100 0.021 0.000 0.907 96 G HN 1.643 nan 8.290 nan 0.000 0.655 97 Q N 0.700 120.504 119.800 0.007 0.000 2.406 97 Q HA 0.603 4.944 4.340 0.000 0.000 0.244 97 Q C 0.331 176.321 176.000 -0.016 0.000 0.884 97 Q CA -0.710 55.090 55.803 -0.005 0.000 0.813 97 Q CB 1.630 30.363 28.738 -0.008 0.000 1.368 97 Q HN 1.321 nan 8.270 nan 0.000 0.439 98 G N 2.109 110.897 108.800 -0.021 0.000 2.732 98 G HA2 0.214 4.174 3.960 0.000 0.000 0.244 98 G HA3 0.214 4.174 3.960 0.000 0.000 0.244 98 G C -0.695 174.174 174.900 -0.052 0.000 1.226 98 G CA -0.425 44.658 45.100 -0.030 0.000 0.860 98 G HN 0.661 nan 8.290 nan 0.000 0.583 99 R N -0.504 119.960 120.500 -0.061 0.000 2.574 99 R HA 0.438 4.778 4.340 0.000 0.000 0.288 99 R C -1.477 174.776 176.300 -0.077 0.000 1.004 99 R CA -0.661 55.391 56.100 -0.080 0.000 0.895 99 R CB 2.051 32.289 30.300 -0.103 0.000 1.191 99 R HN 0.337 nan 8.270 nan 0.000 0.444 100 V N 3.933 123.803 119.914 -0.074 0.000 2.385 100 V HA 0.427 4.547 4.120 0.000 0.000 0.269 100 V C -0.508 175.561 176.094 -0.043 0.000 1.043 100 V CA -0.110 62.163 62.300 -0.045 0.000 0.906 100 V CB 0.842 32.630 31.823 -0.059 0.000 0.995 100 V HN 0.902 nan 8.190 nan 0.000 0.467 101 S N 2.160 117.850 115.700 -0.017 0.000 2.579 101 S HA 0.476 4.946 4.470 0.000 0.000 0.290 101 S C -0.460 174.144 174.600 0.007 0.000 1.123 101 S CA -0.392 57.788 58.200 -0.033 0.000 0.894 101 S CB 1.572 64.683 63.200 -0.149 0.000 1.095 101 S HN 0.902 nan 8.310 nan 0.000 0.450 102 T N 0.338 114.929 114.554 0.061 0.000 2.788 102 T HA 0.487 4.837 4.350 0.000 0.000 0.280 102 T C 0.903 175.655 174.700 0.087 0.000 0.984 102 T CA -0.476 61.668 62.100 0.074 0.000 0.972 102 T CB 0.169 69.098 68.868 0.101 0.000 1.039 102 T HN 0.788 nan 8.240 nan 0.000 0.530 103 F N 1.172 121.148 119.950 0.044 0.000 2.134 103 F HA 0.061 4.588 4.527 0.000 0.000 0.299 103 F C 2.584 178.452 175.800 0.114 0.000 1.097 103 F CA 1.701 59.777 58.000 0.126 0.000 1.264 103 F CB -0.893 38.198 39.000 0.152 0.000 1.001 103 F HN 0.706 nan 8.300 nan 0.000 0.479 104 A N -0.068 122.915 122.820 0.271 0.000 1.978 104 A HA -0.204 4.116 4.320 0.000 0.000 0.220 104 A C 1.997 179.597 177.584 0.026 0.000 1.170 104 A CA 1.966 54.100 52.037 0.161 0.000 0.636 104 A CB -0.738 18.362 19.000 0.166 0.000 0.810 104 A HN 0.613 nan 8.150 nan 0.000 0.448 105 E N -0.802 119.398 120.200 0.000 0.000 2.447 105 E HA 0.029 4.379 4.350 0.000 0.000 0.195 105 E C -0.263 176.275 176.600 -0.105 0.000 1.028 105 E CA 0.239 56.619 56.400 -0.034 0.000 0.876 105 E CB 0.194 29.888 29.700 -0.010 0.000 0.885 105 E HN 0.388 nan 8.360 nan 0.000 0.500 106 T N 2.316 116.757 114.554 -0.188 0.000 2.728 106 T HA 0.140 4.490 4.350 0.000 0.000 0.296 106 T C 0.295 174.885 174.700 -0.183 0.000 0.940 106 T CA -0.428 61.488 62.100 -0.307 0.000 1.013 106 T CB 0.985 69.463 68.868 -0.650 0.000 0.912 106 T HN 0.126 nan 8.240 nan 0.000 0.484 107 T N 0.613 115.107 114.554 -0.101 0.000 2.816 107 T HA 0.223 4.573 4.350 0.000 0.000 0.282 107 T C 0.933 175.719 174.700 0.143 0.000 0.993 107 T CA -0.775 61.332 62.100 0.011 0.000 0.994 107 T CB 0.750 69.617 68.868 -0.002 0.000 1.025 107 T HN 0.264 nan 8.240 nan 0.000 0.529 108 D N 0.497 120.985 120.400 0.146 0.000 2.123 108 D HA -0.070 4.570 4.640 0.000 0.000 0.196 108 D C 2.040 178.435 176.300 0.157 0.000 0.992 108 D CA 1.384 55.490 54.000 0.177 0.000 0.833 108 D CB -0.279 40.570 40.800 0.081 0.000 0.954 108 D HN 0.718 nan 8.370 nan 0.000 0.455 109 E N 0.550 120.802 120.200 0.086 0.000 2.085 109 E HA -0.120 4.230 4.350 0.000 0.000 0.194 109 E C 2.004 178.638 176.600 0.056 0.000 0.994 109 E CA 1.377 57.813 56.400 0.061 0.000 0.801 109 E CB -0.400 29.318 29.700 0.030 0.000 0.743 109 E HN 0.279 nan 8.360 nan 0.000 0.453 110 A N -0.397 122.433 122.820 0.016 0.000 1.968 110 A HA -0.119 4.201 4.320 0.000 0.000 0.217 110 A C 1.923 179.473 177.584 -0.057 0.000 1.169 110 A CA 0.976 52.978 52.037 -0.059 0.000 0.638 110 A CB -0.958 17.953 19.000 -0.150 0.000 0.812 110 A HN 0.374 nan 8.150 nan 0.000 0.446 111 W N 0.564 121.849 121.300 -0.024 0.000 2.333 111 W HA -0.164 4.496 4.660 0.000 0.000 0.316 111 W C 2.857 179.384 176.519 0.012 0.000 1.215 111 W CA 1.727 59.065 57.345 -0.012 0.000 1.278 111 W CB -0.266 29.175 29.460 -0.031 0.000 1.154 111 W HN 0.277 nan 8.180 nan 0.000 0.486 112 S N -0.384 115.471 115.700 0.258 0.000 2.368 112 S HA -0.249 4.221 4.470 0.000 0.000 0.225 112 S C 1.601 176.289 174.600 0.147 0.000 1.030 112 S CA 1.631 59.934 58.200 0.172 0.000 0.999 112 S CB -0.502 62.770 63.200 0.121 0.000 0.844 112 S HN 0.366 nan 8.310 nan 0.000 0.459 113 E N 0.879 121.145 120.200 0.110 0.000 2.077 113 E HA -0.228 4.122 4.350 0.000 0.000 0.193 113 E C 2.053 178.709 176.600 0.094 0.000 0.989 113 E CA 1.234 57.685 56.400 0.085 0.000 0.800 113 E CB -0.081 29.645 29.700 0.043 0.000 0.746 113 E HN 0.343 nan 8.360 nan 0.000 0.452 114 E N 0.542 120.790 120.200 0.080 0.000 2.051 114 E HA -0.160 4.190 4.350 0.000 0.000 0.192 114 E C 2.064 178.756 176.600 0.152 0.000 0.991 114 E CA 1.247 57.690 56.400 0.070 0.000 0.799 114 E CB -0.242 29.451 29.700 -0.011 0.000 0.748 114 E HN 0.336 nan 8.360 nan 0.000 0.449 115 L N 0.294 121.647 121.223 0.216 0.000 2.027 115 L HA -0.141 4.199 4.340 0.000 0.000 0.206 115 L C 2.863 179.891 176.870 0.262 0.000 1.074 115 L CA 1.621 56.626 54.840 0.275 0.000 0.745 115 L CB -0.617 41.554 42.059 0.187 0.000 0.898 115 L HN 0.279 nan 8.230 nan 0.000 0.433 116 Q N 0.275 120.212 119.800 0.228 0.000 2.096 116 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 116 Q C 2.341 178.525 176.000 0.305 0.000 0.982 116 Q CA 1.628 57.635 55.803 0.339 0.000 0.850 116 Q CB -0.068 28.854 28.738 0.306 0.000 0.901 116 Q HN 0.479 nan 8.270 nan 0.000 0.422 117 L N 0.566 121.905 121.223 0.194 0.000 2.005 117 L HA -0.156 4.184 4.340 0.000 0.000 0.207 117 L C 2.032 178.964 176.870 0.103 0.000 1.072 117 L CA 1.755 56.676 54.840 0.135 0.000 0.744 117 L CB -0.613 41.498 42.059 0.087 0.000 0.895 117 L HN 0.218 nan 8.230 nan 0.000 0.433 118 K N -0.316 120.142 120.400 0.097 0.000 2.097 118 K HA -0.153 4.167 4.320 0.000 0.000 0.206 118 K C 2.087 178.630 176.600 -0.095 0.000 1.049 118 K CA 1.400 57.689 56.287 0.003 0.000 0.933 118 K CB -0.525 31.972 32.500 -0.006 0.000 0.717 118 K HN 0.287 nan 8.250 nan 0.000 0.442 119 F N -0.339 119.543 119.950 -0.113 0.000 2.149 119 F HA -0.065 4.462 4.527 0.000 0.000 0.294 119 F C 2.067 177.677 175.800 -0.316 0.000 1.095 119 F CA 0.972 58.813 58.000 -0.265 0.000 1.276 119 F CB -0.314 38.411 39.000 -0.457 0.000 1.023 119 F HN -0.120 nan 8.300 nan 0.000 0.480 120 F N 0.090 120.080 119.950 0.067 0.000 2.456 120 F HA -0.092 4.435 4.527 0.000 0.000 0.298 120 F C 2.653 178.348 175.800 -0.176 0.000 1.104 120 F CA 0.917 58.799 58.000 -0.198 0.000 1.435 120 F CB -1.225 37.502 39.000 -0.455 0.000 1.078 120 F HN -0.080 nan 8.300 nan 0.000 0.546 121 S N -1.050 114.705 115.700 0.091 0.000 2.469 121 S HA -0.088 4.382 4.470 0.000 0.000 0.238 121 S C 1.758 176.418 174.600 0.101 0.000 0.998 121 S CA 1.200 59.458 58.200 0.097 0.000 0.957 121 S CB -0.824 62.419 63.200 0.072 0.000 0.764 121 S HN 0.169 nan 8.310 nan 0.000 0.514 122 V N 0.986 120.941 119.914 0.068 0.000 2.690 122 V HA 0.197 4.317 4.120 0.000 0.000 0.240 122 V C 2.263 178.448 176.094 0.152 0.000 1.078 122 V CA 0.577 62.925 62.300 0.080 0.000 1.102 122 V CB -0.447 31.373 31.823 -0.005 0.000 0.800 122 V HN 0.391 nan 8.190 nan 0.000 0.479 123 I N 0.241 120.898 120.570 0.146 0.000 2.127 123 I HA -0.326 3.844 4.170 0.000 0.000 0.241 123 I C 2.469 178.819 176.117 0.388 0.000 1.075 123 I CA 2.163 63.612 61.300 0.249 0.000 1.334 123 I CB -0.603 37.542 38.000 0.241 0.000 1.040 123 I HN 0.431 nan 8.210 nan 0.000 0.405 124 H N 0.235 119.486 119.070 0.302 0.000 2.267 124 H HA -0.125 4.431 4.556 0.000 0.000 0.297 124 H C -0.434 175.040 175.328 0.243 0.000 1.080 124 H CA 1.306 57.505 56.048 0.251 0.000 1.278 124 H CB -1.281 28.619 29.762 0.231 0.000 1.365 124 H HN 0.283 nan 8.280 nan 0.000 0.489 125 P HA -0.124 nan 4.420 nan 0.000 0.216 125 P C 1.701 179.256 177.300 0.424 0.000 1.153 125 P CA 0.834 64.208 63.100 0.457 0.000 0.848 125 P CB 0.067 31.982 31.700 0.358 0.000 0.787 126 V N 0.374 120.469 119.914 0.303 0.000 2.295 126 V HA -0.252 3.868 4.120 0.000 0.000 0.246 126 V C 2.734 178.947 176.094 0.198 0.000 1.049 126 V CA 2.145 64.594 62.300 0.249 0.000 1.024 126 V CB -1.012 30.971 31.823 0.267 0.000 0.648 126 V HN 0.073 nan 8.190 nan 0.000 0.447 127 R N 0.453 121.080 120.500 0.211 0.000 2.096 127 R HA -0.120 4.221 4.340 0.000 0.000 0.235 127 R C 2.141 178.481 176.300 0.067 0.000 1.127 127 R CA 1.721 57.905 56.100 0.139 0.000 0.968 127 R CB -0.442 29.961 30.300 0.172 0.000 0.861 127 R HN 0.458 nan 8.270 nan 0.000 0.440 128 A N -0.455 122.409 122.820 0.072 0.000 1.968 128 A HA -0.007 4.313 4.320 0.000 0.000 0.217 128 A C 1.543 178.984 177.584 -0.238 0.000 1.169 128 A CA 0.774 52.751 52.037 -0.101 0.000 0.638 128 A CB -0.261 18.649 19.000 -0.151 0.000 0.812 128 A HN 0.413 nan 8.150 nan 0.000 0.446 129 F N -1.678 118.276 119.950 0.006 0.000 2.731 129 F HA 0.183 4.710 4.527 0.000 0.000 0.298 129 F C 1.663 177.419 175.800 -0.072 0.000 1.106 129 F CA -0.046 57.937 58.000 -0.028 0.000 1.329 129 F CB 0.032 39.030 39.000 -0.004 0.000 1.100 129 F HN 0.174 nan 8.300 nan 0.000 0.592 130 L N 1.858 123.105 121.223 0.040 0.000 2.051 130 L HA -0.145 4.195 4.340 0.000 0.000 0.214 130 L C -0.786 176.019 176.870 -0.108 0.000 1.076 130 L CA 2.409 57.172 54.840 -0.128 0.000 0.758 130 L CB -1.602 40.282 42.059 -0.291 0.000 0.890 130 L HN -0.079 nan 8.230 nan 0.000 0.433 131 P HA -0.163 nan 4.420 nan 0.000 0.218 131 P C 1.449 178.722 177.300 -0.045 0.000 1.149 131 P CA 1.372 64.432 63.100 -0.068 0.000 0.817 131 P CB -0.019 31.640 31.700 -0.067 0.000 0.785 132 Q N -0.771 119.019 119.800 -0.017 0.000 2.083 132 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 132 Q C 2.180 178.185 176.000 0.008 0.000 0.969 132 Q CA 1.092 56.901 55.803 0.010 0.000 0.838 132 Q CB -0.683 28.099 28.738 0.073 0.000 0.900 132 Q HN 0.268 nan 8.270 nan 0.000 0.436 133 L N 0.755 121.984 121.223 0.011 0.000 2.042 133 L HA -0.199 4.141 4.340 0.000 0.000 0.210 133 L C 1.792 178.639 176.870 -0.039 0.000 1.076 133 L CA 1.243 56.073 54.840 -0.016 0.000 0.749 133 L CB -0.370 41.669 42.059 -0.034 0.000 0.893 133 L HN 0.230 nan 8.230 nan 0.000 0.432 134 E N -0.372 119.790 120.200 -0.062 0.000 2.511 134 E HA -0.077 4.273 4.350 0.000 0.000 0.196 134 E C 1.697 178.275 176.600 -0.038 0.000 1.066 134 E CA 0.758 57.122 56.400 -0.061 0.000 0.871 134 E CB 0.100 29.747 29.700 -0.088 0.000 0.863 134 E HN 0.507 nan 8.360 nan 0.000 0.520 135 S N -0.189 115.493 115.700 -0.030 0.000 2.539 135 S HA 0.189 4.659 4.470 0.000 0.000 0.221 135 S C 0.758 175.347 174.600 -0.018 0.000 0.987 135 S CA -0.507 57.679 58.200 -0.023 0.000 0.929 135 S CB 0.503 63.688 63.200 -0.023 0.000 0.832 135 S HN -0.058 nan 8.310 nan 0.000 0.492 136 R N 1.342 121.832 120.500 -0.016 0.000 2.711 136 R HA 0.762 5.102 4.340 0.000 0.000 0.284 136 R C -0.258 176.035 176.300 -0.011 0.000 0.968 136 R CA -0.267 55.825 56.100 -0.013 0.000 0.924 136 R CB 1.571 31.864 30.300 -0.011 0.000 1.162 136 R HN 0.300 nan 8.270 nan 0.000 0.465 137 A N 1.059 123.874 122.820 -0.009 0.000 2.332 137 A HA 0.283 4.603 4.320 0.000 0.000 0.258 137 A C -0.238 177.342 177.584 -0.008 0.000 1.087 137 A CA -0.089 51.943 52.037 -0.007 0.000 0.802 137 A CB 0.138 19.134 19.000 -0.005 0.000 1.042 137 A HN 0.834 nan 8.150 nan 0.000 0.489 138 D N -1.615 118.781 120.400 -0.007 0.000 2.837 138 D HA -0.161 4.479 4.640 0.000 0.000 0.230 138 D C 0.268 176.559 176.300 -0.014 0.000 1.152 138 D CA 1.443 55.437 54.000 -0.011 0.000 0.736 138 D CB -1.932 38.862 40.800 -0.010 0.000 1.084 138 D HN 1.050 nan 8.370 nan 0.000 0.429 139 A N -0.084 122.729 122.820 -0.011 0.000 2.409 139 A HA 0.639 4.959 4.320 0.000 0.000 0.267 139 A C 0.588 178.167 177.584 -0.008 0.000 1.127 139 A CA 0.618 52.648 52.037 -0.011 0.000 0.795 139 A CB 0.833 19.826 19.000 -0.011 0.000 1.061 139 A HN 0.637 nan 8.150 nan 0.000 0.502 140 A N 2.713 125.526 122.820 -0.013 0.000 2.486 140 A HA 0.736 5.056 4.320 0.000 0.000 0.300 140 A C -0.825 176.757 177.584 -0.004 0.000 1.048 140 A CA -0.418 51.612 52.037 -0.012 0.000 0.696 140 A CB 1.002 19.979 19.000 -0.040 0.000 1.278 140 A HN 0.746 nan 8.150 nan 0.000 0.405 141 I N 1.524 122.103 120.570 0.016 0.000 2.474 141 I HA 0.541 4.712 4.170 0.000 0.000 0.294 141 I C -0.934 175.180 176.117 -0.004 0.000 1.005 141 I CA -1.022 60.292 61.300 0.023 0.000 1.113 141 I CB 2.216 40.268 38.000 0.086 0.000 1.289 141 I HN 0.340 nan 8.210 nan 0.000 0.436 142 V N 4.684 124.591 119.914 -0.012 0.000 2.483 142 V HA 0.327 4.447 4.120 0.000 0.000 0.297 142 V C -0.566 175.521 176.094 -0.013 0.000 1.027 142 V CA -0.627 61.656 62.300 -0.029 0.000 0.855 142 V CB 1.537 33.343 31.823 -0.030 0.000 0.995 142 V HN 0.791 nan 8.190 nan 0.000 0.424 143 C N 4.887 124.173 119.300 -0.023 0.000 2.255 143 C HA 0.553 5.013 4.460 0.000 0.000 0.326 143 C C 0.567 175.567 174.990 0.017 0.000 1.258 143 C CA -0.881 58.139 59.018 0.003 0.000 1.676 143 C CB 0.604 28.347 27.740 0.005 0.000 2.314 143 C HN 0.665 nan 8.230 nan 0.000 0.509 144 V N 5.404 125.333 119.914 0.025 0.000 2.572 144 V HA 0.261 4.381 4.120 0.000 0.000 0.291 144 V C 0.353 176.474 176.094 0.044 0.000 1.039 144 V CA 0.698 63.021 62.300 0.038 0.000 1.055 144 V CB 0.489 32.331 31.823 0.033 0.000 0.969 144 V HN 0.921 nan 8.190 nan 0.000 0.482 145 N N 1.823 120.562 118.700 0.066 0.000 3.278 145 N HA 0.525 5.265 4.740 0.000 0.000 0.307 145 N C -1.194 174.343 175.510 0.045 0.000 1.551 145 N CA -0.338 52.741 53.050 0.049 0.000 0.794 145 N CB 2.420 40.950 38.487 0.071 0.000 1.770 145 N HN 0.656 nan 8.380 nan 0.000 0.612 146 S N -0.102 115.610 115.700 0.020 0.000 2.595 146 S HA 0.381 4.851 4.470 0.000 0.000 0.281 146 S C 0.665 175.265 174.600 -0.001 0.000 1.117 146 S CA -0.511 57.703 58.200 0.023 0.000 0.873 146 S CB 0.991 64.210 63.200 0.031 0.000 1.108 146 S HN 0.439 nan 8.310 nan 0.000 0.477 147 L N 3.758 124.986 121.223 0.009 0.000 2.263 147 L HA 0.050 4.390 4.340 0.000 0.000 0.216 147 L C 1.912 178.774 176.870 -0.013 0.000 1.111 147 L CA 1.653 56.489 54.840 -0.006 0.000 0.773 147 L CB -0.873 41.191 42.059 0.008 0.000 0.906 147 L HN 0.839 nan 8.230 nan 0.000 0.439 148 L N -0.839 120.386 121.223 0.002 0.000 2.189 148 L HA -0.256 4.084 4.340 0.000 0.000 0.214 148 L C 2.568 179.431 176.870 -0.012 0.000 1.097 148 L CA 1.131 55.974 54.840 0.005 0.000 0.764 148 L CB -1.072 40.998 42.059 0.019 0.000 0.900 148 L HN 0.416 nan 8.230 nan 0.000 0.436 149 A N -0.214 122.584 122.820 -0.037 0.000 2.019 149 A HA -0.162 4.158 4.320 0.000 0.000 0.219 149 A C 2.370 179.908 177.584 -0.076 0.000 1.164 149 A CA 1.960 53.959 52.037 -0.062 0.000 0.644 149 A CB -0.280 18.653 19.000 -0.112 0.000 0.805 149 A HN 0.551 nan 8.150 nan 0.000 0.449 150 S N -3.011 112.641 115.700 -0.080 0.000 2.604 150 S HA 0.261 4.731 4.470 0.000 0.000 0.235 150 S C 0.441 174.999 174.600 -0.069 0.000 1.043 150 S CA 0.102 58.244 58.200 -0.097 0.000 0.997 150 S CB 0.066 63.185 63.200 -0.135 0.000 0.956 150 S HN 0.480 nan 8.310 nan 0.000 0.535 151 Q N 1.968 121.746 119.800 -0.037 0.000 3.021 151 Q HA 0.436 4.776 4.340 0.000 0.000 0.234 151 Q C -3.109 172.892 176.000 0.001 0.000 0.930 151 Q CA -2.085 53.709 55.803 -0.015 0.000 0.714 151 Q CB 1.566 30.302 28.738 -0.004 0.000 1.325 151 Q HN 0.165 nan 8.270 nan 0.000 0.473 152 P HA 0.041 nan 4.420 nan 0.000 0.269 152 P C -0.809 176.501 177.300 0.018 0.000 1.215 152 P CA 0.154 63.265 63.100 0.018 0.000 0.780 152 P CB 0.729 32.445 31.700 0.026 0.000 0.898 153 E N 2.817 123.032 120.200 0.024 0.000 2.212 153 E HA 0.240 4.590 4.350 0.000 0.000 0.268 153 E C -1.880 174.717 176.600 -0.004 0.000 0.902 153 E CA -2.093 54.320 56.400 0.022 0.000 0.779 153 E CB 0.800 30.531 29.700 0.053 0.000 1.172 153 E HN 0.202 nan 8.360 nan 0.000 0.409 154 P HA -0.123 nan 4.420 nan 0.000 0.218 154 P C 0.543 177.676 177.300 -0.280 0.000 1.148 154 P CA 1.296 64.279 63.100 -0.194 0.000 0.822 154 P CB 0.257 31.765 31.700 -0.321 0.000 0.784 155 H N -2.143 116.945 119.070 0.031 0.000 2.505 155 H HA 0.315 4.871 4.556 0.000 0.000 0.289 155 H C 0.687 176.011 175.328 -0.006 0.000 1.052 155 H CA 0.356 56.413 56.048 0.015 0.000 1.156 155 H CB 0.222 29.996 29.762 0.020 0.000 1.507 155 H HN 0.154 nan 8.280 nan 0.000 0.548 156 M N 0.612 120.249 119.600 0.062 0.000 3.114 156 M HA 0.123 4.603 4.480 0.000 0.000 0.386 156 M C 1.194 177.489 176.300 -0.008 0.000 1.417 156 M CA -0.074 55.238 55.300 0.019 0.000 0.785 156 M CB 0.787 33.408 32.600 0.036 0.000 1.413 156 M HN -0.090 nan 8.290 nan 0.000 0.498 157 V N 0.785 120.689 119.914 -0.017 0.000 2.255 157 V HA -0.250 3.870 4.120 0.000 0.000 0.247 157 V C 2.505 178.588 176.094 -0.019 0.000 1.051 157 V CA 2.644 64.962 62.300 0.029 0.000 1.018 157 V CB -0.729 31.158 31.823 0.108 0.000 0.641 157 V HN 0.650 nan 8.190 nan 0.000 0.445 158 A N -0.588 122.046 122.820 -0.309 0.000 1.897 158 A HA -0.162 4.158 4.320 0.000 0.000 0.215 158 A C 2.386 179.884 177.584 -0.143 0.000 1.181 158 A CA 2.187 53.874 52.037 -0.583 0.000 0.620 158 A CB -0.916 17.361 19.000 -1.204 0.000 0.821 158 A HN 0.494 nan 8.150 nan 0.000 0.443 159 T N 0.237 114.725 114.554 -0.111 0.000 2.708 159 T HA -0.120 4.230 4.350 0.000 0.000 0.266 159 T C 2.258 176.971 174.700 0.022 0.000 1.037 159 T CA 1.721 63.805 62.100 -0.027 0.000 1.146 159 T CB -0.357 68.492 68.868 -0.033 0.000 0.865 159 T HN 0.463 nan 8.240 nan 0.000 0.435 160 S N 1.370 117.087 115.700 0.028 0.000 2.374 160 S HA -0.127 4.343 4.470 0.000 0.000 0.227 160 S C 2.521 177.168 174.600 0.079 0.000 1.037 160 S CA 1.174 59.401 58.200 0.046 0.000 1.024 160 S CB -0.550 62.679 63.200 0.048 0.000 0.861 160 S HN 0.614 nan 8.310 nan 0.000 0.456 161 A N 1.219 124.128 122.820 0.147 0.000 1.929 161 A HA 0.274 4.594 4.320 0.000 0.000 0.216 161 A C 2.340 180.053 177.584 0.214 0.000 1.176 161 A CA 1.466 53.626 52.037 0.205 0.000 0.628 161 A CB -0.983 18.227 19.000 0.349 0.000 0.816 161 A HN 0.502 nan 8.150 nan 0.000 0.444 162 A N -0.075 122.882 122.820 0.228 0.000 1.902 162 A HA -0.151 4.169 4.320 0.000 0.000 0.217 162 A C 2.192 179.810 177.584 0.057 0.000 1.181 162 A CA 1.412 53.591 52.037 0.237 0.000 0.623 162 A CB -0.455 18.671 19.000 0.211 0.000 0.818 162 A HN 0.388 nan 8.150 nan 0.000 0.443 163 R N -0.179 120.329 120.500 0.014 0.000 2.105 163 R HA -0.118 4.222 4.340 0.000 0.000 0.239 163 R C 2.395 178.655 176.300 -0.067 0.000 1.135 163 R CA 1.440 57.508 56.100 -0.052 0.000 0.967 163 R CB -1.239 29.045 30.300 -0.027 0.000 0.861 163 R HN 0.544 nan 8.270 nan 0.000 0.442 164 A N 0.832 123.646 122.820 -0.010 0.000 1.877 164 A HA -0.081 4.239 4.320 0.000 0.000 0.216 164 A C 2.491 180.071 177.584 -0.006 0.000 1.186 164 A CA 1.892 53.920 52.037 -0.015 0.000 0.620 164 A CB -1.208 17.804 19.000 0.021 0.000 0.822 164 A HN 0.416 nan 8.150 nan 0.000 0.443 165 G N -0.456 108.386 108.800 0.071 0.000 2.476 165 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 165 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 165 G C 1.515 176.343 174.900 -0.121 0.000 1.164 165 G CA 1.462 46.669 45.100 0.178 0.000 0.768 165 G HN 0.365 nan 8.290 nan 0.000 0.560 166 V N 0.731 120.394 119.914 -0.418 0.000 2.515 166 V HA -0.132 3.988 4.120 0.000 0.000 0.250 166 V C 2.649 178.652 176.094 -0.152 0.000 1.058 166 V CA 2.208 64.243 62.300 -0.442 0.000 1.064 166 V CB -0.363 31.195 31.823 -0.442 0.000 0.675 166 V HN 0.467 nan 8.190 nan 0.000 0.461 167 K N 0.688 121.025 120.400 -0.104 0.000 2.032 167 K HA -0.251 4.069 4.320 0.000 0.000 0.209 167 K C 2.228 178.830 176.600 0.003 0.000 1.048 167 K CA 1.882 58.133 56.287 -0.061 0.000 0.927 167 K CB -0.333 32.038 32.500 -0.214 0.000 0.712 167 K HN 0.473 nan 8.250 nan 0.000 0.441 168 N N 1.035 119.723 118.700 -0.020 0.000 2.104 168 N HA -0.194 4.547 4.740 0.000 0.000 0.190 168 N C 1.908 177.425 175.510 0.012 0.000 1.024 168 N CA 1.260 54.312 53.050 0.003 0.000 0.853 168 N CB -0.138 38.359 38.487 0.017 0.000 1.008 168 N HN 0.216 nan 8.380 nan 0.000 0.424 169 L N 1.308 122.535 121.223 0.008 0.000 2.046 169 L HA -0.082 4.258 4.340 0.000 0.000 0.208 169 L C 2.380 179.241 176.870 -0.016 0.000 1.077 169 L CA 1.202 56.044 54.840 0.005 0.000 0.747 169 L CB -0.833 41.224 42.059 -0.002 0.000 0.896 169 L HN -0.054 nan 8.230 nan 0.000 0.432 170 V N 0.178 120.096 119.914 0.007 0.000 2.282 170 V HA -0.345 3.775 4.120 0.000 0.000 0.249 170 V C 2.850 178.938 176.094 -0.011 0.000 1.057 170 V CA 2.114 64.419 62.300 0.009 0.000 1.032 170 V CB -0.789 31.078 31.823 0.073 0.000 0.645 170 V HN 0.583 nan 8.190 nan 0.000 0.447 171 R N 0.766 121.282 120.500 0.026 0.000 2.091 171 R HA -0.143 4.197 4.340 0.000 0.000 0.238 171 R C 2.333 178.625 176.300 -0.013 0.000 1.136 171 R CA 2.389 58.497 56.100 0.013 0.000 0.959 171 R CB -1.083 29.230 30.300 0.021 0.000 0.856 171 R HN 0.475 nan 8.270 nan 0.000 0.437 172 S N 0.122 115.799 115.700 -0.038 0.000 2.368 172 S HA -0.072 4.398 4.470 0.000 0.000 0.224 172 S C 1.909 176.416 174.600 -0.155 0.000 1.029 172 S CA 1.637 59.803 58.200 -0.057 0.000 0.988 172 S CB -0.192 62.978 63.200 -0.050 0.000 0.838 172 S HN 0.337 nan 8.310 nan 0.000 0.462 173 M N 1.072 120.508 119.600 -0.274 0.000 2.159 173 M HA -0.091 4.389 4.480 0.000 0.000 0.263 173 M C 2.518 178.427 176.300 -0.651 0.000 1.063 173 M CA 1.342 56.215 55.300 -0.711 0.000 1.110 173 M CB -0.631 31.672 32.600 -0.495 0.000 1.374 173 M HN 0.395 nan 8.290 nan 0.000 0.411 174 A N 0.292 122.965 122.820 -0.245 0.000 1.883 174 A HA -0.225 4.095 4.320 0.000 0.000 0.217 174 A C 2.017 179.547 177.584 -0.089 0.000 1.186 174 A CA 1.645 53.612 52.037 -0.117 0.000 0.624 174 A CB -1.078 17.894 19.000 -0.047 0.000 0.822 174 A HN 0.521 nan 8.150 nan 0.000 0.444 175 F N 0.417 120.268 119.950 -0.164 0.000 2.146 175 F HA -0.115 4.412 4.527 0.000 0.000 0.298 175 F C 2.246 177.986 175.800 -0.099 0.000 1.096 175 F CA 2.074 60.011 58.000 -0.106 0.000 1.275 175 F CB -0.094 38.855 39.000 -0.085 0.000 1.008 175 F HN 0.423 nan 8.300 nan 0.000 0.480 176 E N -0.733 119.445 120.200 -0.037 0.000 2.107 176 E HA -0.169 4.181 4.350 0.000 0.000 0.191 176 E C 1.763 178.415 176.600 0.086 0.000 0.982 176 E CA 1.164 57.553 56.400 -0.020 0.000 0.809 176 E CB -0.171 29.468 29.700 -0.102 0.000 0.756 176 E HN 0.393 nan 8.360 nan 0.000 0.459 177 F N -0.059 119.879 119.950 -0.020 0.000 2.754 177 F HA 0.331 4.858 4.527 0.000 0.000 0.297 177 F C 2.035 177.793 175.800 -0.069 0.000 1.122 177 F CA 0.240 58.223 58.000 -0.029 0.000 1.400 177 F CB -0.815 38.183 39.000 -0.004 0.000 1.117 177 F HN 0.057 nan 8.300 nan 0.000 0.587 178 A N 1.147 123.981 122.820 0.024 0.000 1.940 178 A HA -0.111 4.209 4.320 0.000 0.000 0.219 178 A C -0.047 177.504 177.584 -0.057 0.000 1.176 178 A CA 1.401 53.406 52.037 -0.054 0.000 0.631 178 A CB -1.905 16.996 19.000 -0.164 0.000 0.814 178 A HN 0.218 nan 8.150 nan 0.000 0.446 179 P HA -0.085 nan 4.420 nan 0.000 0.222 179 P C 0.883 178.176 177.300 -0.012 0.000 1.147 179 P CA 0.930 63.999 63.100 -0.052 0.000 0.790 179 P CB 0.107 31.774 31.700 -0.055 0.000 0.780 180 K N -1.587 118.822 120.400 0.015 0.000 2.374 180 K HA 0.287 4.607 4.320 0.000 0.000 0.196 180 K C 1.272 177.874 176.600 0.004 0.000 1.023 180 K CA 0.612 56.904 56.287 0.008 0.000 1.103 180 K CB -0.304 32.198 32.500 0.004 0.000 0.848 180 K HN 0.191 nan 8.250 nan 0.000 0.528 181 G N 0.807 109.613 108.800 0.011 0.000 2.157 181 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 181 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 181 G C -0.030 174.879 174.900 0.016 0.000 0.982 181 G CA 0.052 45.156 45.100 0.007 0.000 0.650 181 G HN 0.095 nan 8.290 nan 0.000 0.527 182 V N 1.865 121.805 119.914 0.045 0.000 2.350 182 V HA 0.511 4.631 4.120 0.000 0.000 0.276 182 V C 0.932 177.081 176.094 0.092 0.000 1.028 182 V CA -0.780 61.559 62.300 0.065 0.000 0.860 182 V CB 1.156 33.023 31.823 0.072 0.000 0.990 182 V HN 0.382 nan 8.190 nan 0.000 0.453 183 R N 3.115 123.640 120.500 0.042 0.000 2.531 183 R HA 0.730 5.070 4.340 0.000 0.000 0.273 183 R C -1.125 175.196 176.300 0.036 0.000 1.070 183 R CA -0.528 55.582 56.100 0.016 0.000 1.112 183 R CB 1.561 31.844 30.300 -0.028 0.000 1.049 183 R HN 0.523 nan 8.270 nan 0.000 0.508 184 V N 2.728 122.646 119.914 0.007 0.000 2.569 184 V HA 0.388 4.508 4.120 0.000 0.000 0.301 184 V C -0.543 175.506 176.094 -0.075 0.000 1.044 184 V CA -0.911 61.388 62.300 -0.002 0.000 0.874 184 V CB 1.637 33.475 31.823 0.025 0.000 1.002 184 V HN 0.834 nan 8.190 nan 0.000 0.424 185 N N 1.942 120.572 118.700 -0.117 0.000 2.774 185 N HA 0.804 5.544 4.740 0.000 0.000 0.264 185 N C -0.389 174.929 175.510 -0.319 0.000 1.415 185 N CA -0.378 52.532 53.050 -0.233 0.000 0.815 185 N CB 3.047 41.435 38.487 -0.165 0.000 1.514 185 N HN 0.837 nan 8.380 nan 0.000 0.523 186 G N -0.320 108.121 108.800 -0.597 0.000 2.727 186 G HA2 0.699 4.659 3.960 0.000 0.000 0.289 186 G HA3 0.699 4.659 3.960 0.000 0.000 0.289 186 G C -1.165 173.654 174.900 -0.136 0.000 1.418 186 G CA -0.663 44.212 45.100 -0.374 0.000 0.818 186 G HN 0.586 nan 8.290 nan 0.000 0.486 187 I N -2.490 118.130 120.570 0.085 0.000 2.957 187 I HA 0.796 4.966 4.170 0.000 0.000 0.310 187 I C -1.206 175.026 176.117 0.193 0.000 1.063 187 I CA -1.434 59.949 61.300 0.139 0.000 1.033 187 I CB 2.368 40.412 38.000 0.073 0.000 1.230 187 I HN 0.279 nan 8.210 nan 0.000 0.447 188 L N 5.615 126.918 121.223 0.133 0.000 2.366 188 L HA 0.503 4.843 4.340 0.000 0.000 0.266 188 L C 0.023 176.925 176.870 0.052 0.000 1.010 188 L CA -0.664 54.220 54.840 0.073 0.000 0.879 188 L CB 1.164 43.239 42.059 0.027 0.000 1.228 188 L HN 0.605 nan 8.230 nan 0.000 0.439 189 I N -1.126 119.475 120.570 0.053 0.000 2.823 189 I HA 0.632 4.802 4.170 0.000 0.000 0.290 189 I C 0.793 176.938 176.117 0.048 0.000 1.091 189 I CA -0.126 61.205 61.300 0.050 0.000 1.365 189 I CB 1.023 39.059 38.000 0.061 0.000 1.427 189 I HN 0.480 nan 8.210 nan 0.000 0.583 190 G N 4.555 113.381 108.800 0.042 0.000 3.329 190 G HA2 0.426 4.386 3.960 0.000 0.000 0.180 190 G HA3 0.426 4.386 3.960 0.000 0.000 0.180 190 G C -0.411 174.530 174.900 0.069 0.000 1.640 190 G CA -0.731 44.393 45.100 0.040 0.000 1.018 190 G HN 0.465 nan 8.290 nan 0.000 0.581 191 L N 0.793 122.036 121.223 0.032 0.000 2.278 191 L HA 0.456 4.796 4.340 0.000 0.000 0.287 191 L C -0.238 176.630 176.870 -0.003 0.000 1.072 191 L CA 0.010 54.872 54.840 0.036 0.000 0.819 191 L CB 1.346 43.319 42.059 -0.144 0.000 1.176 191 L HN 0.014 nan 8.230 nan 0.000 0.435 192 V N 2.823 122.809 119.914 0.121 0.000 2.540 192 V HA 0.295 4.415 4.120 0.000 0.000 0.302 192 V C 0.122 176.344 176.094 0.213 0.000 1.035 192 V CA -1.149 61.218 62.300 0.113 0.000 0.873 192 V CB 1.685 33.582 31.823 0.122 0.000 0.992 192 V HN 0.669 nan 8.190 nan 0.000 0.428 193 E N 2.906 123.203 120.200 0.162 0.000 2.608 193 E HA 0.255 4.605 4.350 0.000 0.000 0.259 193 E C 0.226 177.022 176.600 0.326 0.000 0.951 193 E CA 0.398 56.975 56.400 0.295 0.000 0.945 193 E CB 0.385 30.276 29.700 0.318 0.000 0.916 193 E HN 0.876 nan 8.360 nan 0.000 0.477 194 S N 0.667 116.619 115.700 0.421 0.000 2.643 194 S HA 0.461 4.931 4.470 0.000 0.000 0.270 194 S C 0.984 175.711 174.600 0.211 0.000 1.166 194 S CA -0.546 57.816 58.200 0.269 0.000 0.815 194 S CB 1.137 64.486 63.200 0.248 0.000 1.139 194 S HN 0.454 nan 8.310 nan 0.000 0.472 195 G N 0.467 109.330 108.800 0.105 0.000 2.440 195 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 195 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 195 G C 1.197 176.133 174.900 0.061 0.000 1.154 195 G CA 1.484 46.621 45.100 0.061 0.000 0.767 195 G HN 0.726 nan 8.290 nan 0.000 0.552 196 Q N -0.296 119.509 119.800 0.009 0.000 2.084 196 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 196 Q C 2.161 178.124 176.000 -0.062 0.000 0.978 196 Q CA 1.620 57.360 55.803 -0.105 0.000 0.844 196 Q CB -0.433 28.146 28.738 -0.264 0.000 0.898 196 Q HN 0.741 nan 8.270 nan 0.000 0.426 197 W N -0.283 121.129 121.300 0.186 0.000 2.467 197 W HA 0.025 4.685 4.660 -0.000 0.000 0.275 197 W C 2.214 178.948 176.519 0.358 0.000 1.239 197 W CA 0.426 57.956 57.345 0.309 0.000 1.266 197 W CB 0.116 29.781 29.460 0.341 0.000 1.112 197 W HN 0.068 nan 8.180 nan 0.000 0.576 198 R N -0.001 120.769 120.500 0.450 0.000 2.153 198 R HA -0.013 4.327 4.340 0.000 0.000 0.218 198 R C 2.127 178.548 176.300 0.203 0.000 1.072 198 R CA 0.712 57.002 56.100 0.317 0.000 0.990 198 R CB -0.333 30.024 30.300 0.095 0.000 0.889 198 R HN 0.163 nan 8.270 nan 0.000 0.452 199 R N 0.967 121.544 120.500 0.128 0.000 2.083 199 R HA -0.147 4.193 4.340 0.000 0.000 0.237 199 R C 2.326 178.643 176.300 0.029 0.000 1.137 199 R CA 1.598 57.725 56.100 0.045 0.000 0.951 199 R CB -0.086 30.216 30.300 0.004 0.000 0.851 199 R HN 0.049 nan 8.270 nan 0.000 0.434 200 R N -0.503 120.050 120.500 0.088 0.000 2.075 200 R HA -0.150 4.190 4.340 0.000 0.000 0.232 200 R C 2.155 178.388 176.300 -0.111 0.000 1.126 200 R CA 1.583 57.735 56.100 0.087 0.000 0.963 200 R CB -0.401 30.084 30.300 0.307 0.000 0.858 200 R HN 0.282 nan 8.270 nan 0.000 0.435 201 F N 1.911 121.602 119.950 -0.432 0.000 2.126 201 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 201 F C 1.564 177.071 175.800 -0.488 0.000 1.096 201 F CA 1.813 59.246 58.000 -0.946 0.000 1.255 201 F CB 0.059 38.745 39.000 -0.524 0.000 0.997 201 F HN 0.111 nan 8.300 nan 0.000 0.479 202 E N 0.807 120.791 120.200 -0.359 0.000 2.472 202 E HA -0.019 4.332 4.350 0.000 0.000 0.200 202 E C 0.922 177.338 176.600 -0.308 0.000 1.046 202 E CA 0.152 56.338 56.400 -0.356 0.000 0.871 202 E CB -0.149 29.465 29.700 -0.144 0.000 0.806 202 E HN 0.460 nan 8.360 nan 0.000 0.533 211 W N 1.657 122.890 121.300 -0.112 0.000 2.335 211 W HA 0.054 4.715 4.660 0.000 0.000 0.311 211 W C 1.953 178.332 176.519 -0.235 0.000 1.213 211 W CA 3.098 60.082 57.345 -0.603 0.000 1.274 211 W CB -0.460 28.566 29.460 -0.724 0.000 1.148 211 W HN 0.590 nan 8.180 nan 0.000 0.498 212 A N -0.241 122.500 122.820 -0.132 0.000 2.248 212 A HA -0.122 4.198 4.320 0.000 0.000 0.210 212 A C 1.700 179.123 177.584 -0.268 0.000 1.174 212 A CA 1.755 53.592 52.037 -0.333 0.000 0.750 212 A CB -0.574 18.405 19.000 -0.036 0.000 0.780 212 A HN 0.496 nan 8.150 nan 0.000 0.478 213 Q N -2.210 117.493 119.800 -0.161 0.000 2.511 213 Q HA 0.056 4.396 4.340 0.000 0.000 0.236 213 Q C 1.481 177.439 176.000 -0.069 0.000 0.893 213 Q CA 0.838 56.590 55.803 -0.085 0.000 0.947 213 Q CB -0.474 28.275 28.738 0.017 0.000 1.110 213 Q HN 0.686 nan 8.270 nan 0.000 0.591 214 W N 1.251 122.446 121.300 -0.175 0.000 2.392 214 W HA -0.116 4.545 4.660 0.000 0.000 0.279 214 W C 1.677 178.053 176.519 -0.238 0.000 1.225 214 W CA 2.594 59.890 57.345 -0.082 0.000 1.233 214 W CB -0.057 29.530 29.460 0.211 0.000 1.122 214 W HN 0.292 nan 8.180 nan 0.000 0.561 215 T N -2.095 112.207 114.554 -0.419 0.000 2.851 215 T HA 0.007 4.357 4.350 0.000 0.000 0.262 215 T C 1.997 176.365 174.700 -0.554 0.000 1.043 215 T CA 1.287 62.992 62.100 -0.660 0.000 1.140 215 T CB -1.001 67.342 68.868 -0.874 0.000 0.872 215 T HN 0.109 nan 8.240 nan 0.000 0.446 216 A N 1.679 124.250 122.820 -0.415 0.000 1.908 216 A HA -0.180 4.140 4.320 0.000 0.000 0.218 216 A C 2.480 179.885 177.584 -0.298 0.000 1.181 216 A CA 2.045 53.899 52.037 -0.305 0.000 0.627 216 A CB -1.082 17.790 19.000 -0.214 0.000 0.818 216 A HN 0.693 nan 8.150 nan 0.000 0.445 217 Q N -0.892 118.715 119.800 -0.323 0.000 2.050 217 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 217 Q C 1.988 177.753 176.000 -0.392 0.000 0.980 217 Q CA 1.820 57.436 55.803 -0.312 0.000 0.840 217 Q CB -0.321 28.238 28.738 -0.299 0.000 0.898 217 Q HN 0.508 nan 8.270 nan 0.000 0.424 218 L N 0.788 121.649 121.223 -0.602 0.000 1.990 218 L HA -0.184 4.156 4.340 0.000 0.000 0.213 218 L C 2.295 178.916 176.870 -0.415 0.000 1.072 218 L CA 2.487 56.967 54.840 -0.600 0.000 0.755 218 L CB -1.006 40.522 42.059 -0.885 0.000 0.889 218 L HN 0.325 nan 8.230 nan 0.000 0.432 219 A N -0.831 121.751 122.820 -0.396 0.000 1.972 219 A HA -0.242 4.078 4.320 0.000 0.000 0.219 219 A C 2.511 179.970 177.584 -0.209 0.000 1.169 219 A CA 1.776 53.639 52.037 -0.290 0.000 0.635 219 A CB -0.636 18.202 19.000 -0.270 0.000 0.810 219 A HN 0.544 nan 8.150 nan 0.000 0.446 220 R N -0.017 120.360 120.500 -0.205 0.000 2.073 220 R HA -0.081 4.259 4.340 0.000 0.000 0.229 220 R C 1.806 178.030 176.300 -0.127 0.000 1.120 220 R CA 1.684 57.695 56.100 -0.148 0.000 0.967 220 R CB -0.369 29.847 30.300 -0.140 0.000 0.862 220 R HN 0.723 nan 8.270 nan 0.000 0.436 221 N N -0.082 118.530 118.700 -0.148 0.000 2.188 221 N HA -0.097 4.643 4.740 0.000 0.000 0.184 221 N C 1.025 176.481 175.510 -0.089 0.000 1.018 221 N CA 0.667 53.651 53.050 -0.110 0.000 0.858 221 N CB 0.128 38.541 38.487 -0.122 0.000 0.989 221 N HN 0.005 nan 8.380 nan 0.000 0.426 222 K N 1.097 121.427 120.400 -0.117 0.000 2.487 222 K HA 0.050 4.370 4.320 0.000 0.000 0.192 222 K C -0.139 176.418 176.600 -0.072 0.000 1.027 222 K CA 0.257 56.492 56.287 -0.087 0.000 1.054 222 K CB 0.155 32.581 32.500 -0.123 0.000 0.824 222 K HN 0.248 nan 8.250 nan 0.000 0.510 223 Q N 0.341 120.094 119.800 -0.079 0.000 2.463 223 Q HA -0.174 4.166 4.340 0.000 0.000 0.299 223 Q C -0.811 175.151 176.000 -0.063 0.000 1.353 223 Q CA 0.286 56.051 55.803 -0.063 0.000 0.828 223 Q CB -1.762 26.951 28.738 -0.041 0.000 1.157 223 Q HN 0.328 nan 8.270 nan 0.000 0.436 224 I N 0.398 120.918 120.570 -0.084 0.000 2.337 224 I HA 0.072 4.243 4.170 0.000 0.000 0.291 224 I C -1.245 174.829 176.117 -0.071 0.000 1.046 224 I CA -2.121 59.131 61.300 -0.079 0.000 1.324 224 I CB 0.788 38.724 38.000 -0.106 0.000 1.409 224 I HN 0.014 nan 8.210 nan 0.000 0.494 225 P HA -0.160 nan 4.420 nan 0.000 0.216 225 P C 1.502 178.770 177.300 -0.053 0.000 1.150 225 P CA 1.344 64.415 63.100 -0.048 0.000 0.843 225 P CB 0.191 31.869 31.700 -0.037 0.000 0.787 226 L N -2.440 118.749 121.223 -0.056 0.000 2.610 226 L HA 0.120 4.460 4.340 0.000 0.000 0.232 226 L C 1.498 178.325 176.870 -0.073 0.000 1.149 226 L CA 0.723 55.529 54.840 -0.057 0.000 0.872 226 L CB -1.165 40.863 42.059 -0.052 0.000 0.992 226 L HN 0.153 nan 8.230 nan 0.000 0.447 227 G N 1.537 110.285 108.800 -0.088 0.000 2.153 227 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 227 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 227 G C 0.296 175.117 174.900 -0.133 0.000 0.994 227 G CA 0.718 45.754 45.100 -0.106 0.000 0.698 227 G HN 0.589 nan 8.290 nan 0.000 0.521 228 R N -2.067 118.350 120.500 -0.138 0.000 2.734 228 R HA 0.762 5.102 4.340 0.000 0.000 0.271 228 R C -0.751 175.442 176.300 -0.178 0.000 1.021 228 R CA -1.310 54.688 56.100 -0.170 0.000 0.893 228 R CB 0.613 30.833 30.300 -0.133 0.000 1.244 228 R HN 0.081 nan 8.270 nan 0.000 0.464 229 L N 1.267 122.356 121.223 -0.223 0.000 2.467 229 L HA 0.349 4.689 4.340 0.000 0.000 0.270 229 L C 1.148 177.955 176.870 -0.104 0.000 1.205 229 L CA 0.989 55.705 54.840 -0.207 0.000 0.828 229 L CB 0.812 42.709 42.059 -0.271 0.000 1.101 229 L HN 0.893 nan 8.230 nan 0.000 0.479 230 G N 1.660 110.421 108.800 -0.065 0.000 2.634 230 G HA2 0.314 4.274 3.960 0.000 0.000 0.255 230 G HA3 0.314 4.274 3.960 0.000 0.000 0.255 230 G C -0.399 174.513 174.900 0.021 0.000 1.205 230 G CA -0.574 44.517 45.100 -0.016 0.000 0.884 230 G HN 0.417 nan 8.290 nan 0.000 0.549 231 K N 1.140 121.559 120.400 0.031 0.000 2.164 231 K HA 0.276 4.596 4.320 0.000 0.000 0.258 231 K C -1.779 174.851 176.600 0.050 0.000 0.951 231 K CA -1.921 54.397 56.287 0.052 0.000 0.844 231 K CB 2.355 34.882 32.500 0.044 0.000 1.099 231 K HN 0.048 nan 8.250 nan 0.000 0.435 232 P HA -0.186 nan 4.420 nan 0.000 0.217 232 P C 1.370 178.692 177.300 0.036 0.000 1.151 232 P CA 0.901 64.031 63.100 0.050 0.000 0.849 232 P CB 0.172 31.900 31.700 0.047 0.000 0.787 233 I N -0.053 120.538 120.570 0.034 0.000 2.286 233 I HA -0.215 3.955 4.170 0.000 0.000 0.248 233 I C 1.889 178.019 176.117 0.021 0.000 1.115 233 I CA 1.679 62.997 61.300 0.030 0.000 1.392 233 I CB -0.609 37.412 38.000 0.035 0.000 1.065 233 I HN -0.076 nan 8.210 nan 0.000 0.418 234 E N 0.597 120.809 120.200 0.019 0.000 2.077 234 E HA -0.199 4.151 4.350 0.000 0.000 0.193 234 E C 2.264 178.870 176.600 0.010 0.000 0.989 234 E CA 1.207 57.612 56.400 0.009 0.000 0.800 234 E CB -0.402 29.302 29.700 0.006 0.000 0.746 234 E HN 0.630 nan 8.360 nan 0.000 0.452 235 A N 1.549 124.382 122.820 0.020 0.000 1.933 235 A HA -0.091 4.229 4.320 0.000 0.000 0.218 235 A C 2.395 179.991 177.584 0.020 0.000 1.175 235 A CA 1.572 53.624 52.037 0.025 0.000 0.628 235 A CB -0.563 18.457 19.000 0.035 0.000 0.814 235 A HN 0.287 nan 8.150 nan 0.000 0.444 236 A N -0.224 122.606 122.820 0.016 0.000 1.933 236 A HA -0.140 4.180 4.320 0.000 0.000 0.218 236 A C 2.230 179.812 177.584 -0.003 0.000 1.175 236 A CA 1.515 53.558 52.037 0.010 0.000 0.628 236 A CB -0.407 18.602 19.000 0.014 0.000 0.814 236 A HN 0.547 nan 8.150 nan 0.000 0.444 237 R N -0.557 119.937 120.500 -0.010 0.000 2.075 237 R HA -0.024 4.316 4.340 0.000 0.000 0.232 237 R C 2.464 178.758 176.300 -0.009 0.000 1.126 237 R CA 1.159 57.236 56.100 -0.038 0.000 0.963 237 R CB -0.412 29.862 30.300 -0.043 0.000 0.858 237 R HN 0.504 nan 8.270 nan 0.000 0.435 238 A N 1.127 123.955 122.820 0.013 0.000 1.898 238 A HA -0.129 4.191 4.320 0.000 0.000 0.216 238 A C 2.125 179.757 177.584 0.081 0.000 1.181 238 A CA 1.145 53.216 52.037 0.058 0.000 0.620 238 A CB -0.472 18.554 19.000 0.042 0.000 0.819 238 A HN 0.181 nan 8.150 nan 0.000 0.442 239 I N -0.355 120.237 120.570 0.036 0.000 2.208 239 I HA -0.245 3.925 4.170 0.000 0.000 0.245 239 I C 2.398 178.517 176.117 0.004 0.000 1.097 239 I CA 0.890 62.201 61.300 0.018 0.000 1.363 239 I CB -0.264 37.741 38.000 0.008 0.000 1.051 239 I HN 0.262 nan 8.210 nan 0.000 0.413 240 L N -0.143 121.074 121.223 -0.011 0.000 2.017 240 L HA -0.242 4.098 4.340 0.000 0.000 0.208 240 L C 2.580 179.419 176.870 -0.052 0.000 1.073 240 L CA 2.017 56.821 54.840 -0.060 0.000 0.745 240 L CB -1.076 40.881 42.059 -0.169 0.000 0.894 240 L HN 0.243 nan 8.230 nan 0.000 0.432 241 F N 0.726 120.586 119.950 -0.149 0.000 2.095 241 F HA -0.256 4.271 4.527 0.000 0.000 0.298 241 F C 2.382 178.147 175.800 -0.059 0.000 1.104 241 F CA 1.595 59.530 58.000 -0.110 0.000 1.232 241 F CB -0.323 38.622 39.000 -0.091 0.000 0.987 241 F HN -0.054 nan 8.300 nan 0.000 0.475 242 L N -0.257 120.896 121.223 -0.118 0.000 2.141 242 L HA -0.145 4.195 4.340 0.000 0.000 0.209 242 L C 2.663 179.430 176.870 -0.172 0.000 1.094 242 L CA 1.042 55.768 54.840 -0.190 0.000 0.763 242 L CB -0.976 41.053 42.059 -0.050 0.000 0.908 242 L HN 0.286 nan 8.230 nan 0.000 0.437 243 A N -0.631 122.122 122.820 -0.111 0.000 2.016 243 A HA -0.024 4.296 4.320 0.000 0.000 0.217 243 A C 1.468 179.003 177.584 -0.082 0.000 1.162 243 A CA 0.805 52.796 52.037 -0.076 0.000 0.662 243 A CB -0.268 18.709 19.000 -0.038 0.000 0.812 243 A HN 0.444 nan 8.150 nan 0.000 0.450 244 S N -1.058 114.572 115.700 -0.116 0.000 2.672 244 S HA 0.450 4.920 4.470 0.000 0.000 0.276 244 S C -2.063 172.461 174.600 -0.127 0.000 1.207 244 S CA -1.135 57.017 58.200 -0.080 0.000 1.002 244 S CB 0.996 64.177 63.200 -0.031 0.000 0.998 244 S HN 0.009 nan 8.310 nan 0.000 0.542 245 P HA 0.062 nan 4.420 nan 0.000 0.231 245 P C 1.010 178.263 177.300 -0.078 0.000 1.158 245 P CA 0.614 63.679 63.100 -0.058 0.000 0.763 245 P CB -0.133 31.559 31.700 -0.013 0.000 0.805 246 L N -0.861 120.292 121.223 -0.116 0.000 2.275 246 L HA -0.085 4.255 4.340 0.000 0.000 0.215 246 L C 1.353 178.069 176.870 -0.258 0.000 1.119 246 L CA 1.496 56.280 54.840 -0.092 0.000 0.790 246 L CB -0.669 41.417 42.059 0.045 0.000 0.919 246 L HN 0.115 nan 8.230 nan 0.000 0.443 247 S N -1.523 113.872 115.700 -0.509 0.000 2.581 247 S HA 0.368 4.838 4.470 0.000 0.000 0.245 247 S C 1.284 175.780 174.600 -0.173 0.000 1.115 247 S CA 0.026 57.936 58.200 -0.484 0.000 1.093 247 S CB 0.771 63.422 63.200 -0.915 0.000 0.853 247 S HN 0.175 nan 8.310 nan 0.000 0.479 248 A N 0.590 123.368 122.820 -0.070 0.000 2.178 248 A HA 0.031 4.351 4.320 0.000 0.000 0.218 248 A C 1.207 178.857 177.584 0.111 0.000 1.157 248 A CA 0.933 52.973 52.037 0.006 0.000 0.689 248 A CB -0.633 18.381 19.000 0.023 0.000 0.787 248 A HN 0.719 nan 8.150 nan 0.000 0.465 249 Y N -0.130 120.145 120.300 -0.042 0.000 2.660 249 Y HA 0.277 4.827 4.550 0.000 0.000 0.254 249 Y C -0.077 175.817 175.900 -0.009 0.000 1.176 249 Y CA -0.332 57.758 58.100 -0.016 0.000 1.195 249 Y CB 0.345 38.806 38.460 0.002 0.000 1.190 249 Y HN 0.063 nan 8.280 nan 0.000 0.535 250 T N 0.394 114.929 114.554 -0.031 0.000 2.786 250 T HA 0.488 4.838 4.350 0.000 0.000 0.283 250 T C -0.673 173.973 174.700 -0.089 0.000 0.992 250 T CA -0.283 61.783 62.100 -0.058 0.000 0.954 250 T CB 1.495 70.355 68.868 -0.013 0.000 0.934 250 T HN 0.106 nan 8.240 nan 0.000 0.440 251 T N 1.229 115.722 114.554 -0.101 0.000 2.889 251 T HA 0.552 4.902 4.350 0.000 0.000 0.315 251 T C 0.632 175.296 174.700 -0.061 0.000 1.291 251 T CA 0.579 62.630 62.100 -0.083 0.000 1.028 251 T CB 1.034 69.849 68.868 -0.088 0.000 1.235 251 T HN 1.008 nan 8.240 nan 0.000 0.491 252 G N 2.111 110.880 108.800 -0.052 0.000 2.198 252 G HA2 -0.152 3.808 3.960 0.000 0.000 0.260 252 G HA3 -0.152 3.808 3.960 0.000 0.000 0.260 252 G C 0.142 175.045 174.900 0.003 0.000 1.025 252 G CA 0.973 46.060 45.100 -0.022 0.000 0.769 252 G HN 1.572 nan 8.290 nan 0.000 0.507 253 S N -1.660 114.019 115.700 -0.034 0.000 2.740 253 S HA 0.870 5.340 4.470 0.000 0.000 0.300 253 S C -0.724 173.830 174.600 -0.077 0.000 1.147 253 S CA -0.692 57.525 58.200 0.028 0.000 0.871 253 S CB 2.303 65.520 63.200 0.029 0.000 1.173 253 S HN 0.502 nan 8.310 nan 0.000 0.510 254 H N -0.989 118.092 119.070 0.018 0.000 2.821 254 H HA 0.646 5.202 4.556 0.000 0.000 0.373 254 H C -1.046 174.304 175.328 0.036 0.000 1.165 254 H CA -0.499 55.562 56.048 0.021 0.000 1.154 254 H CB 1.504 31.271 29.762 0.008 0.000 1.765 254 H HN 0.589 nan 8.280 nan 0.000 0.549 255 I N 1.504 122.157 120.570 0.139 0.000 2.377 255 I HA 0.114 4.284 4.170 0.000 0.000 0.293 255 I C -0.317 175.856 176.117 0.093 0.000 0.987 255 I CA -0.682 60.680 61.300 0.103 0.000 1.185 255 I CB 1.279 39.332 38.000 0.088 0.000 1.341 255 I HN 0.540 nan 8.210 nan 0.000 0.455 256 D N 6.542 126.981 120.400 0.065 0.000 2.325 256 D HA 0.151 4.792 4.640 0.000 0.000 0.251 256 D C -0.436 175.881 176.300 0.029 0.000 1.196 256 D CA 0.029 54.056 54.000 0.045 0.000 0.866 256 D CB 1.308 42.128 40.800 0.034 0.000 1.101 256 D HN 0.155 nan 8.370 nan 0.000 0.476 257 V N 3.967 123.899 119.914 0.030 0.000 2.572 257 V HA 0.081 4.201 4.120 0.000 0.000 0.274 257 V C 1.121 177.224 176.094 0.015 0.000 1.075 257 V CA -0.081 62.230 62.300 0.020 0.000 1.237 257 V CB 0.210 32.049 31.823 0.026 0.000 1.517 257 V HN 0.642 nan 8.190 nan 0.000 0.616 258 S N -0.541 115.164 115.700 0.008 0.000 2.603 258 S HA 0.355 4.825 4.470 0.000 0.000 0.232 258 S C 1.417 176.008 174.600 -0.015 0.000 1.016 258 S CA 0.520 58.721 58.200 0.002 0.000 0.976 258 S CB 0.858 64.062 63.200 0.008 0.000 0.921 258 S HN 1.424 nan 8.310 nan 0.000 0.516 259 G N 1.033 109.822 108.800 -0.019 0.000 2.198 259 G HA2 0.169 4.129 3.960 0.000 0.000 0.257 259 G HA3 0.169 4.129 3.960 0.000 0.000 0.257 259 G C 1.018 175.900 174.900 -0.030 0.000 1.042 259 G CA 0.193 45.275 45.100 -0.031 0.000 0.791 259 G HN 1.907 nan 8.290 nan 0.000 0.502 260 G N -1.633 107.155 108.800 -0.019 0.000 2.149 260 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 260 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 260 G C 0.990 175.882 174.900 -0.013 0.000 1.018 260 G CA 0.706 45.797 45.100 -0.016 0.000 0.728 260 G HN 1.253 nan 8.290 nan 0.000 0.508 261 L N 0.343 121.561 121.223 -0.009 0.000 2.418 261 L HA 0.212 4.552 4.340 0.000 0.000 0.218 261 L C 1.888 178.762 176.870 0.007 0.000 1.125 261 L CA 0.904 55.741 54.840 -0.006 0.000 0.835 261 L CB 0.215 42.270 42.059 -0.005 0.000 0.953 261 L HN 0.391 nan 8.230 nan 0.000 0.454 262 S N 0.321 116.030 115.700 0.015 0.000 2.430 262 S HA 0.093 4.563 4.470 0.000 0.000 0.282 262 S C 1.299 175.924 174.600 0.043 0.000 1.186 262 S CA -0.622 57.598 58.200 0.033 0.000 1.060 262 S CB 0.337 63.561 63.200 0.041 0.000 0.966 262 S HN 0.173 nan 8.310 nan 0.000 0.501 263 R N 2.688 123.218 120.500 0.050 0.000 2.276 263 R HA 0.031 4.371 4.340 0.000 0.000 0.203 263 R C 0.736 177.071 176.300 0.058 0.000 1.017 263 R CA 0.319 56.443 56.100 0.041 0.000 1.010 263 R CB -0.534 29.786 30.300 0.034 0.000 0.900 263 R HN 0.728 nan 8.270 nan 0.000 0.469 264 H N 0.535 119.599 119.070 -0.009 0.000 2.610 264 H HA 0.332 4.888 4.556 0.000 0.000 0.336 264 H C -0.276 175.048 175.328 -0.007 0.000 1.087 264 H CA -0.213 55.830 56.048 -0.008 0.000 1.405 264 H CB 1.242 30.999 29.762 -0.009 0.000 1.460 264 H HN 0.076 nan 8.280 nan 0.000 0.538 265 A N 0.000 122.592 122.820 -0.380 0.000 2.254 265 A HA 0.000 4.320 4.320 0.000 0.000 0.244 265 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 265 A CB 0.000 18.869 19.000 -0.218 0.000 0.831 265 A HN 0.000 nan 8.150 nan 0.000 0.486