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 1mdo_1_A DATA FIRST_RESID 9 DATA SEQUENCE DFLPFSRPAX GAEELAAVKT VLDSGWITTG PKNQELEAAF CRLTGNQYAV DATA SEQUENCE AVSSATAGXH IALXALGIGE GDEVITPSXT WVSTLNXIVL LGANPVXVDV DATA SEQUENCE DRDTLXVTPE HIEAAITPQT KAIIPVHYAG APADLDAIYA LGERYGIPVI DATA SEQUENCE EDAAHATGTS YKGRHIGARG TAIFSFHAIK NITCAEGGIV VTDNPQFADK DATA SEQUENCE LRSLKFHGLG VDXXXXXXXX XXXQAEVLAP GYKYNLPDLN AAIALAQLQK DATA SEQUENCE LDALNARRAA IAAQYHQAXA DLPFQPLSLP SWEHIHAWHL FIIRVDEARC DATA SEQUENCE GITRDALXAS LKTKGIGTGL HFRAAHTQKY YRERFPTLTL PDTEWNSERI DATA SEQUENCE CSLPLFPDXT ESDFDRVITA LHQIAG 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.373 176.300 0.121 0.000 2.045 9 D CA 0.000 54.056 54.000 0.094 0.000 0.868 9 D CB 0.000 nan 40.800 nan 0.000 0.688 10 F N 1.080 121.044 119.950 0.023 0.000 2.607 10 F HA 0.454 4.981 4.527 -0.000 0.000 0.374 10 F C 0.425 176.248 175.800 0.038 0.000 1.104 10 F CA -0.095 57.922 58.000 0.028 0.000 1.296 10 F CB 1.125 40.137 39.000 0.020 0.000 1.085 10 F HN 0.456 nan 8.300 nan 0.000 0.584 11 L N 9.752 130.662 121.223 -0.523 0.000 2.283 11 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 11 L C -2.413 174.247 176.870 -0.351 0.000 1.033 11 L CA -2.349 52.335 54.840 -0.261 0.000 0.848 11 L CB 0.367 42.337 42.059 -0.149 0.000 1.226 11 L HN 0.340 nan 8.230 nan 0.000 0.429 12 P HA 0.047 nan 4.420 nan 0.000 0.273 12 P C 0.562 177.921 177.300 0.098 0.000 1.250 12 P CA -0.119 63.052 63.100 0.119 0.000 0.793 12 P CB 0.407 32.129 31.700 0.037 0.000 1.011 13 F N -1.173 118.842 119.950 0.108 0.000 2.558 13 F HA 0.217 4.744 4.527 -0.000 0.000 0.298 13 F C 0.665 176.583 175.800 0.196 0.000 1.119 13 F CA 0.130 58.223 58.000 0.155 0.000 1.451 13 F CB -0.191 38.885 39.000 0.127 0.000 1.091 13 F HN 0.226 nan 8.300 nan 0.000 0.563 14 S N 0.114 115.405 115.700 -0.681 0.000 2.541 14 S HA 0.683 5.153 4.470 -0.000 0.000 0.271 14 S C -1.197 172.892 174.600 -0.852 0.000 1.133 14 S CA -0.893 56.911 58.200 -0.659 0.000 0.876 14 S CB 1.346 64.125 63.200 -0.701 0.000 1.105 14 S HN 0.333 nan 8.310 nan 0.000 0.470 15 R N 2.441 122.340 120.500 -1.001 0.000 2.574 15 R HA 0.494 4.834 4.340 -0.000 0.000 0.288 15 R C -2.824 173.307 176.300 -0.281 0.000 1.004 15 R CA -1.934 53.758 56.100 -0.681 0.000 0.895 15 R CB 1.962 31.769 30.300 -0.823 0.000 1.191 15 R HN 0.474 nan 8.270 nan 0.000 0.444 16 P HA 0.136 nan 4.420 nan 0.000 0.271 16 P C -0.775 176.521 177.300 -0.006 0.000 1.216 16 P CA -0.177 62.890 63.100 -0.054 0.000 0.776 16 P CB 1.111 32.774 31.700 -0.062 0.000 0.881 20 A N -0.557 122.262 122.820 -0.001 0.000 1.972 20 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 20 A C 1.964 179.544 177.584 -0.007 0.000 1.169 20 A CA 2.489 54.524 52.037 -0.003 0.000 0.635 20 A CB -0.547 18.452 19.000 -0.003 0.000 0.810 20 A HN 0.615 nan 8.150 nan 0.000 0.446 21 E N 0.163 120.358 120.200 -0.008 0.000 2.077 21 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 21 E C 1.916 178.506 176.600 -0.016 0.000 0.989 21 E CA 1.604 57.996 56.400 -0.013 0.000 0.800 21 E CB -0.236 29.454 29.700 -0.016 0.000 0.746 21 E HN 0.678 nan 8.360 nan 0.000 0.452 22 E N 0.181 120.372 120.200 -0.015 0.000 2.072 22 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 22 E C 1.868 178.460 176.600 -0.014 0.000 0.985 22 E CA 0.532 56.921 56.400 -0.018 0.000 0.801 22 E CB -0.204 29.486 29.700 -0.016 0.000 0.750 22 E HN 0.118 nan 8.360 nan 0.000 0.452 23 L N 0.450 121.668 121.223 -0.009 0.000 2.046 23 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 23 L C 2.057 178.923 176.870 -0.006 0.000 1.077 23 L CA 2.019 56.856 54.840 -0.006 0.000 0.747 23 L CB -0.794 41.263 42.059 -0.003 0.000 0.896 23 L HN 0.120 nan 8.230 nan 0.000 0.432 24 A N -0.480 122.336 122.820 -0.008 0.000 1.933 24 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 24 A C 2.453 180.031 177.584 -0.011 0.000 1.175 24 A CA 1.831 53.863 52.037 -0.008 0.000 0.628 24 A CB -1.164 17.831 19.000 -0.010 0.000 0.814 24 A HN 0.581 nan 8.150 nan 0.000 0.444 25 A N -0.578 122.233 122.820 -0.016 0.000 1.902 25 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 25 A C 2.235 179.809 177.584 -0.016 0.000 1.181 25 A CA 1.803 53.827 52.037 -0.022 0.000 0.623 25 A CB -0.934 18.047 19.000 -0.031 0.000 0.818 25 A HN 0.392 nan 8.150 nan 0.000 0.443 26 V N 0.310 120.217 119.914 -0.010 0.000 2.295 26 V HA -0.290 3.829 4.120 -0.000 0.000 0.246 26 V C 2.545 178.641 176.094 0.004 0.000 1.049 26 V CA 2.441 64.740 62.300 -0.002 0.000 1.024 26 V CB -0.697 31.126 31.823 0.001 0.000 0.648 26 V HN 0.729 nan 8.190 nan 0.000 0.447 27 K N -0.077 120.325 120.400 0.003 0.000 2.044 27 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 27 K C 2.142 178.746 176.600 0.008 0.000 1.049 27 K CA 2.193 58.484 56.287 0.006 0.000 0.927 27 K CB -0.402 32.100 32.500 0.004 0.000 0.713 27 K HN 0.517 nan 8.250 nan 0.000 0.443 28 T N 0.534 115.089 114.554 0.002 0.000 2.720 28 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 28 T C 1.852 176.557 174.700 0.008 0.000 1.037 28 T CA 1.529 63.630 62.100 0.001 0.000 1.144 28 T CB -0.178 68.684 68.868 -0.011 0.000 0.864 28 T HN 0.028 nan 8.240 nan 0.000 0.444 29 V N 1.330 121.248 119.914 0.006 0.000 2.358 29 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 29 V C 2.491 178.612 176.094 0.045 0.000 1.047 29 V CA 1.309 63.620 62.300 0.019 0.000 1.035 29 V CB -0.668 31.160 31.823 0.008 0.000 0.658 29 V HN 0.431 nan 8.190 nan 0.000 0.452 30 L N -0.119 121.126 121.223 0.036 0.000 2.042 30 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 30 L C 2.338 179.234 176.870 0.043 0.000 1.076 30 L CA 1.650 56.515 54.840 0.041 0.000 0.749 30 L CB -0.746 41.331 42.059 0.030 0.000 0.893 30 L HN 0.346 nan 8.230 nan 0.000 0.432 31 D N -0.631 119.790 120.400 0.035 0.000 2.219 31 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 31 D C 2.388 178.715 176.300 0.045 0.000 0.970 31 D CA 1.533 55.553 54.000 0.033 0.000 0.851 31 D CB -0.038 40.776 40.800 0.024 0.000 0.943 31 D HN 0.351 nan 8.370 nan 0.000 0.488 32 S N -0.669 115.066 115.700 0.058 0.000 2.406 32 S HA 0.065 4.535 4.470 -0.000 0.000 0.228 32 S C 1.939 176.607 174.600 0.113 0.000 1.020 32 S CA 1.339 59.589 58.200 0.083 0.000 0.965 32 S CB -0.009 63.246 63.200 0.091 0.000 0.798 32 S HN 0.323 nan 8.310 nan 0.000 0.488 33 G N -0.256 108.612 108.800 0.112 0.000 2.199 33 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 33 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 33 G C -0.283 174.720 174.900 0.172 0.000 0.982 33 G CA 0.187 45.352 45.100 0.107 0.000 0.632 33 G HN 0.610 nan 8.290 nan 0.000 0.529 34 W N 2.905 124.208 121.300 0.005 0.000 2.296 34 W HA 0.657 5.316 4.660 -0.001 0.000 0.333 34 W C 1.113 177.635 176.519 0.005 0.000 0.931 34 W CA -1.261 56.087 57.345 0.004 0.000 1.538 34 W CB -0.549 28.911 29.460 0.000 0.000 1.417 34 W HN 0.394 nan 8.180 nan 0.000 0.380 35 I N 1.004 121.787 120.570 0.355 0.000 3.228 35 I HA 0.101 4.271 4.170 -0.000 0.000 0.279 35 I C 0.959 177.210 176.117 0.223 0.000 1.221 35 I CA 0.456 61.887 61.300 0.218 0.000 1.458 35 I CB -0.072 38.006 38.000 0.129 0.000 1.105 35 I HN 0.057 nan 8.210 nan 0.000 0.445 36 T N 1.124 115.864 114.554 0.309 0.000 2.893 36 T HA 0.262 4.611 4.350 -0.000 0.000 0.281 36 T C 0.166 175.044 174.700 0.296 0.000 1.027 36 T CA -0.205 62.036 62.100 0.236 0.000 0.953 36 T CB 1.000 69.973 68.868 0.174 0.000 1.434 36 T HN 0.260 nan 8.240 nan 0.000 0.597 37 T N 1.524 116.194 114.554 0.192 0.000 2.849 37 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 37 T C 0.508 175.350 174.700 0.237 0.000 1.010 37 T CA 0.436 62.605 62.100 0.115 0.000 1.161 37 T CB -0.229 68.635 68.868 -0.008 0.000 0.989 37 T HN 0.862 nan 8.240 nan 0.000 0.523 38 G N 3.935 112.692 108.800 -0.071 0.000 2.619 38 G HA2 0.383 4.343 3.960 -0.000 0.000 0.146 38 G HA3 0.383 4.343 3.960 -0.000 0.000 0.146 38 G C -2.209 172.384 174.900 -0.513 0.000 1.192 38 G CA -0.585 44.271 45.100 -0.407 0.000 1.063 38 G HN 0.351 nan 8.290 nan 0.000 0.538 39 P HA -0.065 nan 4.420 nan 0.000 0.216 39 P C 1.249 178.373 177.300 -0.294 0.000 1.150 39 P CA 1.288 64.112 63.100 -0.460 0.000 0.837 39 P CB 0.089 31.492 31.700 -0.494 0.000 0.786 40 K N -0.261 119.963 120.400 -0.294 0.000 2.148 40 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 40 K C 1.952 178.483 176.600 -0.115 0.000 1.050 40 K CA 0.612 56.796 56.287 -0.171 0.000 0.942 40 K CB -0.942 31.471 32.500 -0.145 0.000 0.724 40 K HN 0.267 nan 8.250 nan 0.000 0.446 41 N N 1.016 119.645 118.700 -0.118 0.000 2.142 41 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 41 N C 1.740 177.227 175.510 -0.039 0.000 1.023 41 N CA 0.876 53.894 53.050 -0.054 0.000 0.852 41 N CB 0.154 38.613 38.487 -0.046 0.000 0.998 41 N HN 0.298 nan 8.380 nan 0.000 0.424 42 Q N 0.926 120.684 119.800 -0.069 0.000 2.124 42 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 42 Q C 1.581 177.564 176.000 -0.029 0.000 0.977 42 Q CA 1.108 56.886 55.803 -0.041 0.000 0.850 42 Q CB -0.146 28.555 28.738 -0.060 0.000 0.901 42 Q HN 0.506 nan 8.270 nan 0.000 0.429 43 E N 0.541 120.709 120.200 -0.053 0.000 2.106 43 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 43 E C 1.973 178.567 176.600 -0.010 0.000 0.984 43 E CA 0.577 56.952 56.400 -0.041 0.000 0.806 43 E CB -0.055 29.607 29.700 -0.064 0.000 0.750 43 E HN 0.089 nan 8.360 nan 0.000 0.458 44 L N 1.645 122.869 121.223 0.002 0.000 2.056 44 L HA -0.169 4.170 4.340 -0.000 0.000 0.207 44 L C 1.798 178.749 176.870 0.135 0.000 1.078 44 L CA 1.819 56.694 54.840 0.058 0.000 0.749 44 L CB -0.218 41.867 42.059 0.043 0.000 0.901 44 L HN 0.032 nan 8.230 nan 0.000 0.433 45 E N -0.459 119.796 120.200 0.091 0.000 2.051 45 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 45 E C 2.191 178.855 176.600 0.106 0.000 0.991 45 E CA 1.175 57.642 56.400 0.111 0.000 0.799 45 E CB -0.353 29.392 29.700 0.075 0.000 0.748 45 E HN 0.634 nan 8.360 nan 0.000 0.449 46 A N 1.488 124.341 122.820 0.054 0.000 1.933 46 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 46 A C 2.391 179.981 177.584 0.010 0.000 1.175 46 A CA 1.690 53.741 52.037 0.023 0.000 0.628 46 A CB -0.663 18.337 19.000 -0.000 0.000 0.814 46 A HN 0.295 nan 8.150 nan 0.000 0.444 47 A N -1.388 121.439 122.820 0.012 0.000 1.902 47 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 47 A C 1.983 179.508 177.584 -0.099 0.000 1.181 47 A CA 1.523 53.531 52.037 -0.048 0.000 0.623 47 A CB -0.723 18.243 19.000 -0.058 0.000 0.818 47 A HN 0.475 nan 8.150 nan 0.000 0.443 48 F N -0.319 119.581 119.950 -0.082 0.000 2.234 48 F HA -0.182 4.345 4.527 0.000 0.000 0.299 48 F C 2.577 178.313 175.800 -0.107 0.000 1.087 48 F CA 1.220 59.151 58.000 -0.115 0.000 1.340 48 F CB -0.303 38.650 39.000 -0.078 0.000 1.031 48 F HN 0.283 nan 8.300 nan 0.000 0.500 49 C N -0.448 118.896 119.300 0.074 0.000 2.446 49 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 49 C C 2.753 177.703 174.990 -0.066 0.000 1.275 49 C CA 0.705 59.728 59.018 0.007 0.000 1.727 49 C CB -1.077 26.656 27.740 -0.011 0.000 2.010 49 C HN 0.381 nan 8.230 nan 0.000 0.486 50 R N 0.340 120.786 120.500 -0.090 0.000 2.073 50 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 50 R C 2.112 178.297 176.300 -0.192 0.000 1.134 50 R CA 1.334 57.364 56.100 -0.118 0.000 0.952 50 R CB -0.638 29.599 30.300 -0.105 0.000 0.850 50 R HN 0.439 nan 8.270 nan 0.000 0.433 51 L N 0.781 121.827 121.223 -0.295 0.000 1.989 51 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 51 L C 2.342 178.870 176.870 -0.570 0.000 1.071 51 L CA 2.491 57.053 54.840 -0.464 0.000 0.749 51 L CB -0.728 40.936 42.059 -0.658 0.000 0.890 51 L HN 0.327 nan 8.230 nan 0.000 0.431 52 T N -4.270 110.077 114.554 -0.344 0.000 3.009 52 T HA 0.278 4.628 4.350 -0.000 0.000 0.258 52 T C 1.577 176.249 174.700 -0.048 0.000 1.063 52 T CA 0.609 62.603 62.100 -0.177 0.000 1.139 52 T CB -0.139 68.758 68.868 0.048 0.000 0.890 52 T HN 0.731 nan 8.240 nan 0.000 0.471 53 G N 1.212 109.981 108.800 -0.052 0.000 2.176 53 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.232 53 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.232 53 G C 0.050 174.953 174.900 0.004 0.000 0.986 53 G CA 0.018 45.114 45.100 -0.006 0.000 0.643 53 G HN 0.713 nan 8.290 nan 0.000 0.522 54 N N -0.448 118.263 118.700 0.018 0.000 2.413 54 N HA 0.499 5.239 4.740 -0.000 0.000 0.266 54 N C 1.434 176.900 175.510 -0.073 0.000 1.238 54 N CA -0.093 52.965 53.050 0.014 0.000 0.972 54 N CB 0.931 39.472 38.487 0.090 0.000 1.210 54 N HN 0.143 nan 8.380 nan 0.000 0.547 55 Q N -0.408 119.290 119.800 -0.170 0.000 2.259 55 Q HA 0.228 4.567 4.340 -0.000 0.000 0.201 55 Q C -0.549 175.015 176.000 -0.727 0.000 0.938 55 Q CA 1.226 56.726 55.803 -0.506 0.000 0.872 55 Q CB 0.193 28.474 28.738 -0.761 0.000 0.971 55 Q HN 0.564 nan 8.270 nan 0.000 0.494 56 Y N -1.167 119.180 120.300 0.079 0.000 2.512 56 Y HA 0.767 5.317 4.550 0.000 0.000 0.348 56 Y C -0.759 175.197 175.900 0.094 0.000 0.990 56 Y CA -1.543 56.605 58.100 0.078 0.000 1.033 56 Y CB 2.051 40.559 38.460 0.081 0.000 1.259 56 Y HN -0.144 nan 8.280 nan 0.000 0.461 57 A N 1.426 124.379 122.820 0.222 0.000 2.455 57 A HA 0.809 5.129 4.320 -0.000 0.000 0.300 57 A C -1.963 175.687 177.584 0.110 0.000 1.040 57 A CA -0.716 51.416 52.037 0.158 0.000 0.697 57 A CB 1.269 20.356 19.000 0.144 0.000 1.265 57 A HN 0.479 nan 8.150 nan 0.000 0.407 58 V N 1.942 121.897 119.914 0.069 0.000 2.376 58 V HA 0.630 4.750 4.120 -0.000 0.000 0.287 58 V C 0.594 176.690 176.094 0.004 0.000 1.015 58 V CA -0.358 61.962 62.300 0.033 0.000 0.834 58 V CB 1.109 32.938 31.823 0.010 0.000 1.001 58 V HN 1.297 nan 8.190 nan 0.000 0.428 59 A N 5.225 128.055 122.820 0.016 0.000 2.401 59 A HA 0.814 5.134 4.320 -0.000 0.000 0.259 59 A C 0.006 177.600 177.584 0.017 0.000 1.103 59 A CA -0.176 51.874 52.037 0.022 0.000 0.789 59 A CB 0.830 19.872 19.000 0.069 0.000 1.035 59 A HN 1.375 nan 8.150 nan 0.000 0.491 60 V N -0.335 119.574 119.914 -0.009 0.000 3.156 60 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 60 V C 0.943 177.043 176.094 0.010 0.000 1.208 60 V CA 0.081 62.378 62.300 -0.006 0.000 1.063 60 V CB 1.153 32.925 31.823 -0.086 0.000 1.098 60 V HN 1.245 nan 8.190 nan 0.000 0.452 61 S N -0.168 115.553 115.700 0.035 0.000 2.489 61 S HA 0.205 4.675 4.470 -0.000 0.000 0.228 61 S C 0.717 175.331 174.600 0.023 0.000 0.995 61 S CA 0.586 58.830 58.200 0.072 0.000 0.934 61 S CB -0.728 62.572 63.200 0.165 0.000 0.771 61 S HN 2.107 nan 8.310 nan 0.000 0.522 62 S N -1.498 114.157 115.700 -0.075 0.000 2.595 62 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 62 S C 0.472 174.973 174.600 -0.166 0.000 1.145 62 S CA -0.488 57.662 58.200 -0.083 0.000 0.825 62 S CB 0.819 64.003 63.200 -0.027 0.000 1.107 62 S HN 0.449 nan 8.310 nan 0.000 0.461 63 A N 1.113 123.846 122.820 -0.145 0.000 1.969 63 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 63 A C 1.978 179.483 177.584 -0.133 0.000 1.169 63 A CA 2.182 54.124 52.037 -0.159 0.000 0.635 63 A CB -1.645 17.272 19.000 -0.138 0.000 0.810 63 A HN 0.922 nan 8.150 nan 0.000 0.445 64 T N 0.458 114.956 114.554 -0.094 0.000 2.684 64 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 64 T C 2.229 176.810 174.700 -0.198 0.000 1.036 64 T CA 1.696 63.741 62.100 -0.092 0.000 1.148 64 T CB -0.450 68.405 68.868 -0.023 0.000 0.863 64 T HN 0.607 nan 8.240 nan 0.000 0.436 65 A N 1.486 124.082 122.820 -0.374 0.000 1.902 65 A HA 0.257 4.576 4.320 -0.000 0.000 0.217 65 A C 1.734 179.020 177.584 -0.496 0.000 1.181 65 A CA 1.335 52.865 52.037 -0.845 0.000 0.623 65 A CB -1.353 16.899 19.000 -1.247 0.000 0.818 65 A HN 0.539 nan 8.150 nan 0.000 0.443 69 I N 0.390 120.926 120.570 -0.056 0.000 2.546 69 I HA 0.219 4.389 4.170 -0.000 0.000 0.255 69 I C 2.165 178.247 176.117 -0.059 0.000 1.163 69 I CA 1.408 62.655 61.300 -0.089 0.000 1.457 69 I CB -0.292 37.658 38.000 -0.083 0.000 1.092 69 I HN 0.222 nan 8.210 nan 0.000 0.434 70 A N 2.346 125.165 122.820 -0.002 0.000 1.897 70 A HA 0.147 4.467 4.320 -0.000 0.000 0.215 70 A C 1.600 179.310 177.584 0.210 0.000 1.181 70 A CA 0.696 52.806 52.037 0.121 0.000 0.620 70 A CB -0.721 18.396 19.000 0.195 0.000 0.821 70 A HN 0.409 nan 8.150 nan 0.000 0.443 74 L N 0.398 121.785 121.223 0.274 0.000 2.478 74 L HA 0.264 4.604 4.340 -0.000 0.000 0.223 74 L C 1.704 178.649 176.870 0.125 0.000 1.140 74 L CA 1.081 56.051 54.840 0.218 0.000 0.842 74 L CB -0.015 42.145 42.059 0.170 0.000 0.953 74 L HN 0.965 nan 8.230 nan 0.000 0.452 75 G N 1.003 109.869 108.800 0.110 0.000 2.149 75 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.235 75 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.235 75 G C 0.165 175.109 174.900 0.074 0.000 1.018 75 G CA -0.293 44.855 45.100 0.081 0.000 0.728 75 G HN 0.270 nan 8.290 nan 0.000 0.508 76 I N 0.832 121.452 120.570 0.082 0.000 2.556 76 I HA 0.484 4.654 4.170 -0.000 0.000 0.284 76 I C 1.268 177.427 176.117 0.069 0.000 1.114 76 I CA 1.377 62.718 61.300 0.069 0.000 1.418 76 I CB 0.931 38.972 38.000 0.068 0.000 1.394 76 I HN 0.353 nan 8.210 nan 0.000 0.552 77 G N 3.084 111.918 108.800 0.056 0.000 2.664 77 G HA2 0.506 4.466 3.960 -0.000 0.000 0.303 77 G HA3 0.506 4.466 3.960 -0.000 0.000 0.303 77 G C -0.750 174.178 174.900 0.046 0.000 1.243 77 G CA -0.136 44.997 45.100 0.055 0.000 0.826 77 G HN 0.617 nan 8.290 nan 0.000 0.498 78 E N -0.738 119.487 120.200 0.042 0.000 2.608 78 E HA 0.439 4.789 4.350 -0.000 0.000 0.259 78 E C 1.454 178.074 176.600 0.033 0.000 0.951 78 E CA 1.200 57.622 56.400 0.036 0.000 0.945 78 E CB -0.330 29.388 29.700 0.030 0.000 0.916 78 E HN 2.626 nan 8.360 nan 0.000 0.477 79 G N 2.545 111.364 108.800 0.033 0.000 2.284 79 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.230 79 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.230 79 G C 0.286 175.204 174.900 0.030 0.000 1.021 79 G CA 0.195 45.312 45.100 0.029 0.000 0.619 79 G HN 0.760 nan 8.290 nan 0.000 0.510 80 D N 1.580 122.000 120.400 0.032 0.000 2.339 80 D HA 0.514 5.154 4.640 -0.000 0.000 0.245 80 D C 0.433 176.750 176.300 0.029 0.000 1.115 80 D CA 0.245 54.262 54.000 0.029 0.000 0.917 80 D CB 1.011 41.830 40.800 0.032 0.000 1.192 80 D HN 0.554 nan 8.370 nan 0.000 0.428 81 E N 0.017 120.227 120.200 0.016 0.000 2.195 81 E HA 0.508 4.858 4.350 -0.000 0.000 0.271 81 E C -0.986 175.609 176.600 -0.008 0.000 0.923 81 E CA -0.919 55.485 56.400 0.007 0.000 0.790 81 E CB 2.368 32.063 29.700 -0.007 0.000 1.155 81 E HN 0.037 nan 8.360 nan 0.000 0.402 82 V N 4.204 124.108 119.914 -0.018 0.000 2.443 82 V HA 0.319 4.439 4.120 -0.000 0.000 0.293 82 V C -0.244 175.812 176.094 -0.065 0.000 1.021 82 V CA -0.625 61.655 62.300 -0.034 0.000 0.848 82 V CB 1.306 33.115 31.823 -0.023 0.000 0.998 82 V HN 0.609 nan 8.190 nan 0.000 0.424 83 I N 4.297 124.820 120.570 -0.077 0.000 2.416 83 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 83 I C 0.415 176.468 176.117 -0.107 0.000 1.051 83 I CA 0.627 61.867 61.300 -0.100 0.000 1.375 83 I CB 1.429 39.368 38.000 -0.101 0.000 1.407 83 I HN 0.698 nan 8.210 nan 0.000 0.516 84 T N 7.020 121.498 114.554 -0.127 0.000 2.932 84 T HA 0.441 4.791 4.350 -0.000 0.000 0.318 84 T C -2.812 171.802 174.700 -0.143 0.000 1.265 84 T CA -1.538 60.484 62.100 -0.131 0.000 1.036 84 T CB 1.903 70.689 68.868 -0.137 0.000 1.209 84 T HN 0.244 nan 8.240 nan 0.000 0.484 85 P HA 0.231 nan 4.420 nan 0.000 0.269 85 P C -0.130 177.095 177.300 -0.125 0.000 1.215 85 P CA -0.105 62.930 63.100 -0.109 0.000 0.780 85 P CB 0.681 32.351 31.700 -0.050 0.000 0.898 89 W N 3.085 123.805 121.300 -0.966 0.000 2.170 89 W HA 0.381 5.042 4.660 0.001 0.000 0.336 89 W C 1.596 177.840 176.519 -0.458 0.000 1.283 89 W CA -0.115 56.615 57.345 -1.025 0.000 1.224 89 W CB 0.807 29.756 29.460 -0.853 0.000 1.132 89 W HN 0.648 nan 8.180 nan 0.000 0.571 90 V N 1.624 120.819 119.914 -1.198 0.000 2.867 90 V HA -0.273 3.847 4.120 -0.000 0.000 0.260 90 V C 2.099 177.743 176.094 -0.750 0.000 1.099 90 V CA 2.158 63.907 62.300 -0.918 0.000 1.122 90 V CB -1.156 30.150 31.823 -0.862 0.000 0.708 90 V HN 0.685 nan 8.190 nan 0.000 0.490 91 S N 1.022 116.197 115.700 -0.877 0.000 2.374 91 S HA -0.293 4.177 4.470 -0.000 0.000 0.227 91 S C 1.894 176.347 174.600 -0.246 0.000 1.037 91 S CA 2.224 60.192 58.200 -0.386 0.000 1.024 91 S CB -1.548 61.597 63.200 -0.091 0.000 0.861 91 S HN 0.642 nan 8.310 nan 0.000 0.456 92 T N 3.038 117.455 114.554 -0.227 0.000 2.708 92 T HA 0.065 4.414 4.350 -0.000 0.000 0.266 92 T C 1.753 176.355 174.700 -0.163 0.000 1.037 92 T CA 1.262 63.263 62.100 -0.166 0.000 1.146 92 T CB -0.407 68.367 68.868 -0.157 0.000 0.865 92 T HN 0.166 nan 8.240 nan 0.000 0.435 93 L N 1.161 122.250 121.223 -0.224 0.000 2.046 93 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 93 L C 1.314 178.170 176.870 -0.022 0.000 1.077 93 L CA 1.331 56.061 54.840 -0.183 0.000 0.747 93 L CB -1.629 40.143 42.059 -0.478 0.000 0.896 93 L HN 0.280 nan 8.230 nan 0.000 0.432 97 V N 2.267 122.213 119.914 0.054 0.000 2.332 97 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 97 V C 2.247 178.340 176.094 -0.002 0.000 1.055 97 V CA 2.258 64.600 62.300 0.070 0.000 1.038 97 V CB -0.447 31.440 31.823 0.107 0.000 0.651 97 V HN 0.322 nan 8.190 nan 0.000 0.450 98 L N -0.891 120.293 121.223 -0.066 0.000 2.275 98 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 98 L C 2.141 178.986 176.870 -0.042 0.000 1.119 98 L CA 1.022 55.808 54.840 -0.091 0.000 0.790 98 L CB -0.335 41.618 42.059 -0.177 0.000 0.919 98 L HN 0.309 nan 8.230 nan 0.000 0.443 99 L N -0.569 120.643 121.223 -0.018 0.000 2.552 99 L HA 0.053 4.393 4.340 -0.000 0.000 0.227 99 L C 1.547 178.448 176.870 0.051 0.000 1.146 99 L CA 0.724 55.592 54.840 0.046 0.000 0.858 99 L CB -0.299 41.802 42.059 0.070 0.000 0.969 99 L HN 0.485 nan 8.230 nan 0.000 0.451 100 G N -0.673 108.150 108.800 0.038 0.000 2.176 100 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.232 100 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.232 100 G C 0.348 175.279 174.900 0.051 0.000 0.986 100 G CA -0.010 45.116 45.100 0.042 0.000 0.643 100 G HN 0.488 nan 8.290 nan 0.000 0.522 101 A N -0.316 122.537 122.820 0.056 0.000 2.246 101 A HA 0.722 5.042 4.320 -0.000 0.000 0.291 101 A C 0.159 177.795 177.584 0.087 0.000 1.103 101 A CA -0.323 51.751 52.037 0.061 0.000 0.844 101 A CB 0.423 19.454 19.000 0.051 0.000 1.136 101 A HN 0.320 nan 8.150 nan 0.000 0.500 102 N N 1.441 120.194 118.700 0.088 0.000 2.444 102 N HA 0.414 5.153 4.740 -0.000 0.000 0.262 102 N C -2.924 172.646 175.510 0.101 0.000 0.974 102 N CA -1.433 51.697 53.050 0.134 0.000 0.933 102 N CB 1.443 40.003 38.487 0.121 0.000 1.137 102 N HN 0.341 nan 8.380 nan 0.000 0.498 103 P HA 0.153 nan 4.420 nan 0.000 0.276 103 P C -0.237 176.988 177.300 -0.126 0.000 1.235 103 P CA -0.133 62.965 63.100 -0.004 0.000 0.772 103 P CB 1.178 32.885 31.700 0.012 0.000 0.871 107 D N 0.424 120.542 120.400 -0.470 0.000 2.383 107 D HA 0.700 5.340 4.640 -0.000 0.000 0.248 107 D C 0.026 176.226 176.300 -0.167 0.000 1.170 107 D CA 0.539 54.287 54.000 -0.420 0.000 0.977 107 D CB 1.879 42.308 40.800 -0.619 0.000 1.120 107 D HN 1.347 nan 8.370 nan 0.000 0.481 108 V N -1.314 118.566 119.914 -0.056 0.000 3.113 108 V HA 0.435 4.555 4.120 -0.000 0.000 0.316 108 V C 0.098 176.228 176.094 0.061 0.000 1.125 108 V CA -1.059 61.257 62.300 0.027 0.000 1.026 108 V CB 1.710 33.510 31.823 -0.040 0.000 1.080 108 V HN 0.506 nan 8.190 nan 0.000 0.444 109 D N 0.990 121.419 120.400 0.048 0.000 2.493 109 D HA -0.000 4.639 4.640 -0.000 0.000 0.240 109 D C 1.047 177.341 176.300 -0.009 0.000 1.142 109 D CA 0.245 54.258 54.000 0.023 0.000 0.872 109 D CB 1.055 41.863 40.800 0.013 0.000 1.173 109 D HN 0.754 nan 8.370 nan 0.000 0.467 110 R N 2.757 123.245 120.500 -0.019 0.000 2.152 110 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 110 R C 0.619 176.907 176.300 -0.019 0.000 1.117 110 R CA 1.299 57.379 56.100 -0.034 0.000 0.981 110 R CB 0.297 30.525 30.300 -0.120 0.000 0.870 110 R HN 0.508 nan 8.270 nan 0.000 0.451 111 D N -1.880 118.499 120.400 -0.035 0.000 2.423 111 D HA -0.016 4.624 4.640 -0.000 0.000 0.212 111 D C 1.348 177.623 176.300 -0.042 0.000 1.060 111 D CA 1.150 55.135 54.000 -0.025 0.000 0.872 111 D CB 0.845 41.622 40.800 -0.038 0.000 1.012 111 D HN 0.340 nan 8.370 nan 0.000 0.503 112 T N -1.650 112.866 114.554 -0.064 0.000 2.990 112 T HA 0.277 4.626 4.350 -0.000 0.000 0.250 112 T C 1.116 175.745 174.700 -0.119 0.000 1.041 112 T CA -0.170 61.882 62.100 -0.081 0.000 1.010 112 T CB 0.808 69.618 68.868 -0.095 0.000 1.003 112 T HN 0.051 nan 8.240 nan 0.000 0.499 116 T N 4.171 118.760 114.554 0.057 0.000 2.922 116 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 116 T C -1.989 172.689 174.700 -0.038 0.000 1.005 116 T CA -1.470 60.632 62.100 0.003 0.000 1.061 116 T CB 1.730 70.563 68.868 -0.058 0.000 1.007 116 T HN 0.477 nan 8.240 nan 0.000 0.502 117 P HA -0.001 nan 4.420 nan 0.000 0.216 117 P C 1.835 179.094 177.300 -0.068 0.000 1.150 117 P CA 1.869 64.925 63.100 -0.074 0.000 0.837 117 P CB -0.212 31.442 31.700 -0.077 0.000 0.786 118 E N -0.234 119.902 120.200 -0.106 0.000 2.038 118 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 118 E C 1.988 178.533 176.600 -0.092 0.000 1.000 118 E CA 1.538 57.859 56.400 -0.132 0.000 0.803 118 E CB -1.985 27.577 29.700 -0.230 0.000 0.750 118 E HN 0.393 nan 8.360 nan 0.000 0.448 119 H N -0.108 118.928 119.070 -0.055 0.000 2.387 119 H HA 0.045 4.601 4.556 -0.000 0.000 0.299 119 H C 2.354 177.628 175.328 -0.089 0.000 1.090 119 H CA 1.406 57.411 56.048 -0.071 0.000 1.332 119 H CB -0.250 29.469 29.762 -0.072 0.000 1.386 119 H HN 0.438 nan 8.280 nan 0.000 0.516 120 I N 0.436 121.020 120.570 0.024 0.000 2.202 120 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 120 I C 2.610 178.671 176.117 -0.093 0.000 1.091 120 I CA 1.245 62.514 61.300 -0.051 0.000 1.368 120 I CB -0.200 37.756 38.000 -0.072 0.000 1.058 120 I HN 0.219 nan 8.210 nan 0.000 0.410 121 E N 1.232 121.382 120.200 -0.084 0.000 2.110 121 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 121 E C 2.232 178.758 176.600 -0.123 0.000 0.988 121 E CA 1.261 57.585 56.400 -0.127 0.000 0.804 121 E CB -0.027 29.646 29.700 -0.045 0.000 0.745 121 E HN 0.489 nan 8.360 nan 0.000 0.458 122 A N 0.630 123.414 122.820 -0.060 0.000 2.019 122 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 122 A C 2.181 179.728 177.584 -0.062 0.000 1.164 122 A CA 1.486 53.499 52.037 -0.040 0.000 0.644 122 A CB -0.361 18.644 19.000 0.008 0.000 0.805 122 A HN 0.366 nan 8.150 nan 0.000 0.449 123 A N -0.814 121.956 122.820 -0.083 0.000 2.238 123 A HA 0.400 4.720 4.320 -0.000 0.000 0.210 123 A C 0.784 178.294 177.584 -0.122 0.000 1.179 123 A CA -0.279 51.702 52.037 -0.093 0.000 0.827 123 A CB -0.274 18.669 19.000 -0.095 0.000 0.856 123 A HN 0.425 nan 8.150 nan 0.000 0.488 124 I N 2.080 122.539 120.570 -0.185 0.000 2.618 124 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 124 I C 0.909 176.926 176.117 -0.165 0.000 1.146 124 I CA 0.318 61.474 61.300 -0.241 0.000 1.425 124 I CB 0.964 38.655 38.000 -0.514 0.000 1.383 124 I HN 0.380 nan 8.210 nan 0.000 0.562 125 T N 2.752 117.241 114.554 -0.108 0.000 2.864 125 T HA 0.438 4.788 4.350 -0.000 0.000 0.289 125 T C -2.261 172.424 174.700 -0.026 0.000 1.082 125 T CA -1.736 60.333 62.100 -0.052 0.000 1.009 125 T CB 1.770 70.619 68.868 -0.031 0.000 1.234 125 T HN 0.198 nan 8.240 nan 0.000 0.526 126 P HA 0.042 nan 4.420 nan 0.000 0.225 126 P C 0.963 178.270 177.300 0.012 0.000 1.148 126 P CA 0.833 63.944 63.100 0.017 0.000 0.779 126 P CB 0.025 31.738 31.700 0.021 0.000 0.780 127 Q N -1.782 118.020 119.800 0.003 0.000 2.360 127 Q HA 0.082 4.421 4.340 -0.000 0.000 0.202 127 Q C 0.191 176.190 176.000 -0.001 0.000 0.915 127 Q CA 0.435 56.241 55.803 0.006 0.000 0.943 127 Q CB -0.704 28.038 28.738 0.008 0.000 1.064 127 Q HN 0.119 nan 8.270 nan 0.000 0.511 128 T N 1.307 115.852 114.554 -0.016 0.000 2.817 128 T HA 0.084 4.434 4.350 -0.000 0.000 0.295 128 T C 0.835 175.529 174.700 -0.011 0.000 0.958 128 T CA 0.037 62.121 62.100 -0.027 0.000 1.157 128 T CB 0.612 69.443 68.868 -0.063 0.000 0.898 128 T HN -0.020 nan 8.240 nan 0.000 0.536 129 K N 0.912 121.309 120.400 -0.006 0.000 2.412 129 K HA 0.503 4.823 4.320 -0.000 0.000 0.202 129 K C 0.326 176.926 176.600 -0.001 0.000 1.102 129 K CA -0.014 56.276 56.287 0.005 0.000 1.027 129 K CB 1.150 33.660 32.500 0.017 0.000 0.931 129 K HN 0.684 nan 8.250 nan 0.000 0.557 130 A N 0.763 123.575 122.820 -0.014 0.000 2.605 130 A HA 0.688 5.008 4.320 -0.000 0.000 0.294 130 A C -1.517 176.043 177.584 -0.040 0.000 1.062 130 A CA -0.673 51.352 52.037 -0.021 0.000 0.682 130 A CB 1.023 20.017 19.000 -0.010 0.000 1.278 130 A HN 0.059 nan 8.150 nan 0.000 0.410 131 I N 2.238 122.780 120.570 -0.046 0.000 2.436 131 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 131 I C -0.911 175.160 176.117 -0.078 0.000 1.010 131 I CA -0.543 60.716 61.300 -0.067 0.000 1.098 131 I CB 1.805 39.765 38.000 -0.067 0.000 1.266 131 I HN 0.412 nan 8.210 nan 0.000 0.434 132 I N 7.874 128.386 120.570 -0.097 0.000 2.555 132 I HA 0.301 4.471 4.170 -0.000 0.000 0.275 132 I C -2.327 173.699 176.117 -0.153 0.000 1.082 132 I CA -2.083 59.147 61.300 -0.117 0.000 1.167 132 I CB 0.305 38.242 38.000 -0.105 0.000 1.312 132 I HN 0.215 nan 8.210 nan 0.000 0.493 133 P HA 0.256 nan 4.420 nan 0.000 0.274 133 P C -0.422 176.681 177.300 -0.328 0.000 1.231 133 P CA -0.167 62.785 63.100 -0.246 0.000 0.790 133 P CB 1.950 33.463 31.700 -0.312 0.000 0.951 134 V N 3.407 123.160 119.914 -0.268 0.000 2.417 134 V HA 0.174 4.294 4.120 -0.000 0.000 0.291 134 V C 0.442 176.396 176.094 -0.234 0.000 1.024 134 V CA -0.636 61.510 62.300 -0.257 0.000 0.861 134 V CB 0.738 32.518 31.823 -0.072 0.000 0.985 134 V HN 0.539 nan 8.190 nan 0.000 0.436 135 H N 4.317 123.337 119.070 -0.083 0.000 3.118 135 H HA 0.162 4.718 4.556 0.000 0.000 0.266 135 H C -0.431 174.905 175.328 0.013 0.000 1.465 135 H CA -0.150 55.880 56.048 -0.030 0.000 1.460 135 H CB -0.246 29.483 29.762 -0.055 0.000 1.661 135 H HN 0.632 nan 8.280 nan 0.000 0.516 136 Y N 1.571 121.922 120.300 0.086 0.000 2.569 136 Y HA 0.153 4.702 4.550 -0.001 0.000 0.332 136 Y C 1.246 177.269 175.900 0.206 0.000 1.120 136 Y CA 0.839 59.048 58.100 0.182 0.000 1.416 136 Y CB 0.468 38.998 38.460 0.117 0.000 1.210 136 Y HN 0.788 nan 8.280 nan 0.000 0.528 137 A N 3.369 126.389 122.820 0.332 0.000 3.413 137 A HA -0.231 4.089 4.320 -0.000 0.000 0.268 137 A C 1.599 179.312 177.584 0.215 0.000 1.128 137 A CA 1.616 53.766 52.037 0.188 0.000 1.062 137 A CB -2.148 16.977 19.000 0.208 0.000 1.121 137 A HN 2.071 nan 8.150 nan 0.000 0.895 138 G N -3.275 105.602 108.800 0.128 0.000 2.296 138 G HA2 0.408 4.368 3.960 -0.000 0.000 0.188 138 G HA3 0.408 4.368 3.960 -0.000 0.000 0.188 138 G C 0.649 175.335 174.900 -0.357 0.000 1.000 138 G CA 1.053 46.181 45.100 0.047 0.000 0.672 138 G HN 2.341 nan 8.290 nan 0.000 0.483 139 A N 1.297 123.737 122.820 -0.632 0.000 2.293 139 A HA 0.849 5.168 4.320 -0.000 0.000 0.302 139 A C -2.355 175.165 177.584 -0.107 0.000 1.119 139 A CA -1.238 50.449 52.037 -0.582 0.000 0.823 139 A CB 1.041 19.607 19.000 -0.724 0.000 1.097 139 A HN 0.170 nan 8.150 nan 0.000 0.491 140 P HA 0.472 nan 4.420 nan 0.000 0.292 140 P C -0.349 177.227 177.300 0.461 0.000 1.283 140 P CA -0.150 63.081 63.100 0.217 0.000 0.835 140 P CB 1.600 33.423 31.700 0.205 0.000 1.017 141 A N 2.012 125.105 122.820 0.455 0.000 2.310 141 A HA 0.174 4.494 4.320 -0.000 0.000 0.260 141 A C 0.376 177.801 177.584 -0.266 0.000 1.112 141 A CA -0.151 51.991 52.037 0.175 0.000 0.804 141 A CB -0.438 18.520 19.000 -0.070 0.000 1.081 141 A HN 0.503 nan 8.150 nan 0.000 0.499 142 D N 0.741 120.807 120.400 -0.556 0.000 2.545 142 D HA 0.214 4.854 4.640 -0.000 0.000 0.227 142 D C 1.090 176.892 176.300 -0.830 0.000 1.150 142 D CA 0.154 53.492 54.000 -1.104 0.000 1.046 142 D CB -0.552 39.596 40.800 -1.087 0.000 1.098 142 D HN 0.436 nan 8.370 nan 0.000 0.502 143 L N 1.328 121.839 121.223 -1.187 0.000 2.079 143 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 143 L C 1.655 178.074 176.870 -0.752 0.000 1.081 143 L CA 0.897 55.059 54.840 -1.130 0.000 0.752 143 L CB -0.158 41.140 42.059 -1.269 0.000 0.896 143 L HN 0.250 nan 8.230 nan 0.000 0.433 144 D N 0.321 120.542 120.400 -0.298 0.000 2.104 144 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 144 D C 2.230 178.479 176.300 -0.087 0.000 0.994 144 D CA 1.665 55.650 54.000 -0.025 0.000 0.830 144 D CB -0.063 40.787 40.800 0.084 0.000 0.959 144 D HN 0.320 nan 8.370 nan 0.000 0.452 145 A N 0.455 123.175 122.820 -0.166 0.000 1.930 145 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 145 A C 2.390 179.894 177.584 -0.133 0.000 1.175 145 A CA 0.811 52.773 52.037 -0.125 0.000 0.627 145 A CB -0.624 18.291 19.000 -0.142 0.000 0.815 145 A HN 0.199 nan 8.150 nan 0.000 0.443 146 I N -1.876 118.541 120.570 -0.255 0.000 2.252 146 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 146 I C 2.340 178.382 176.117 -0.125 0.000 1.102 146 I CA 1.377 62.535 61.300 -0.237 0.000 1.385 146 I CB -0.493 37.291 38.000 -0.360 0.000 1.064 146 I HN 0.433 nan 8.210 nan 0.000 0.414 147 Y N 0.713 120.964 120.300 -0.082 0.000 2.242 147 Y HA -0.208 4.342 4.550 -0.001 0.000 0.291 147 Y C 2.729 178.614 175.900 -0.025 0.000 1.137 147 Y CA 0.419 58.489 58.100 -0.051 0.000 1.181 147 Y CB -0.375 38.056 38.460 -0.048 0.000 0.989 147 Y HN 0.146 nan 8.280 nan 0.000 0.527 148 A N 0.288 123.183 122.820 0.124 0.000 1.883 148 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 148 A C 2.057 179.688 177.584 0.077 0.000 1.186 148 A CA 1.568 53.649 52.037 0.073 0.000 0.624 148 A CB -0.923 18.099 19.000 0.037 0.000 0.822 148 A HN 0.342 nan 8.150 nan 0.000 0.444 149 L N -0.096 121.180 121.223 0.089 0.000 2.012 149 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 149 L C 2.736 179.733 176.870 0.213 0.000 1.073 149 L CA 2.065 57.010 54.840 0.175 0.000 0.748 149 L CB -1.547 40.570 42.059 0.097 0.000 0.891 149 L HN 0.409 nan 8.230 nan 0.000 0.431 150 G N -1.437 107.441 108.800 0.130 0.000 2.440 150 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 150 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 150 G C 1.497 176.454 174.900 0.094 0.000 1.154 150 G CA 1.281 46.449 45.100 0.113 0.000 0.767 150 G HN 0.496 nan 8.290 nan 0.000 0.552 151 E N 0.688 120.931 120.200 0.072 0.000 2.072 151 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 151 E C 2.368 178.966 176.600 -0.003 0.000 0.982 151 E CA 1.259 57.675 56.400 0.026 0.000 0.803 151 E CB -0.579 29.130 29.700 0.016 0.000 0.755 151 E HN 0.463 nan 8.360 nan 0.000 0.453 152 R N -1.429 119.056 120.500 -0.024 0.000 2.081 152 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 152 R C 1.792 177.934 176.300 -0.263 0.000 1.131 152 R CA 1.810 57.805 56.100 -0.175 0.000 0.960 152 R CB -0.254 29.880 30.300 -0.277 0.000 0.856 152 R HN 0.585 nan 8.270 nan 0.000 0.436 153 Y N -1.058 119.238 120.300 -0.007 0.000 2.462 153 Y HA 0.234 4.784 4.550 -0.001 0.000 0.261 153 Y C 1.214 177.108 175.900 -0.009 0.000 1.146 153 Y CA 0.447 58.542 58.100 -0.008 0.000 1.283 153 Y CB 0.757 39.211 38.460 -0.010 0.000 1.090 153 Y HN 0.346 nan 8.280 nan 0.000 0.526 154 G N 1.534 110.395 108.800 0.101 0.000 2.256 154 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.272 154 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.272 154 G C -0.361 174.572 174.900 0.056 0.000 1.076 154 G CA 0.040 45.172 45.100 0.055 0.000 0.882 154 G HN 0.336 nan 8.290 nan 0.000 0.497 155 I N 0.562 121.172 120.570 0.066 0.000 2.406 155 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 155 I C -2.067 174.056 176.117 0.011 0.000 0.999 155 I CA -2.674 58.646 61.300 0.034 0.000 1.124 155 I CB 2.193 40.211 38.000 0.031 0.000 1.289 155 I HN -0.132 nan 8.210 nan 0.000 0.441 156 P HA 0.066 nan 4.420 nan 0.000 0.266 156 P C -0.794 176.490 177.300 -0.027 0.000 1.195 156 P CA -0.106 62.965 63.100 -0.047 0.000 0.768 156 P CB 0.574 32.222 31.700 -0.088 0.000 0.838 157 V N 5.176 125.085 119.914 -0.009 0.000 2.384 157 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 157 V C 0.078 176.175 176.094 0.004 0.000 1.020 157 V CA -0.418 61.894 62.300 0.021 0.000 0.850 157 V CB 1.268 33.169 31.823 0.129 0.000 0.987 157 V HN 0.368 nan 8.190 nan 0.000 0.436 158 I N 4.277 124.834 120.570 -0.022 0.000 2.382 158 I HA 0.423 4.593 4.170 -0.000 0.000 0.285 158 I C 0.297 176.381 176.117 -0.055 0.000 1.007 158 I CA -0.599 60.690 61.300 -0.019 0.000 1.142 158 I CB 1.632 39.629 38.000 -0.005 0.000 1.289 158 I HN 0.669 nan 8.210 nan 0.000 0.453 159 E N 3.967 124.139 120.200 -0.047 0.000 2.289 159 E HA 0.085 4.435 4.350 -0.000 0.000 0.278 159 E C -0.406 176.087 176.600 -0.177 0.000 1.032 159 E CA -0.424 55.899 56.400 -0.128 0.000 0.854 159 E CB 1.331 31.022 29.700 -0.015 0.000 1.046 159 E HN 0.308 nan 8.360 nan 0.000 0.409 160 D N 2.660 122.912 120.400 -0.246 0.000 2.393 160 D HA 0.139 4.779 4.640 -0.000 0.000 0.232 160 D C -0.458 175.688 176.300 -0.258 0.000 1.192 160 D CA -0.231 53.624 54.000 -0.241 0.000 0.882 160 D CB 0.738 41.399 40.800 -0.231 0.000 1.038 160 D HN 0.470 nan 8.370 nan 0.000 0.499 161 A N 3.401 126.043 122.820 -0.296 0.000 2.610 161 A HA 0.478 4.798 4.320 -0.000 0.000 0.286 161 A C 1.671 179.104 177.584 -0.253 0.000 1.306 161 A CA 0.279 52.131 52.037 -0.308 0.000 0.942 161 A CB 0.036 18.521 19.000 -0.857 0.000 1.112 161 A HN 0.552 nan 8.150 nan 0.000 0.527 162 A N -0.343 122.357 122.820 -0.200 0.000 1.978 162 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 162 A C 1.588 179.194 177.584 0.037 0.000 1.170 162 A CA 1.693 53.680 52.037 -0.084 0.000 0.636 162 A CB -0.788 18.156 19.000 -0.093 0.000 0.810 162 A HN 0.780 nan 8.150 nan 0.000 0.448 163 H N -1.893 117.120 119.070 -0.094 0.000 2.551 163 H HA 0.428 4.984 4.556 -0.000 0.000 0.271 163 H C 1.215 176.572 175.328 0.048 0.000 0.984 163 H CA 0.124 56.105 56.048 -0.113 0.000 1.164 163 H CB 0.303 30.078 29.762 0.022 0.000 1.437 163 H HN 0.508 nan 8.280 nan 0.000 0.550 164 A N 0.902 123.850 122.820 0.213 0.000 2.630 164 A HA 0.132 4.452 4.320 -0.000 0.000 0.290 164 A C 0.474 178.310 177.584 0.419 0.000 1.267 164 A CA -0.357 51.828 52.037 0.248 0.000 0.950 164 A CB -0.144 18.936 19.000 0.134 0.000 1.144 164 A HN 0.047 nan 8.150 nan 0.000 0.527 165 T N 0.798 115.636 114.554 0.474 0.000 2.751 165 T HA 0.436 4.785 4.350 -0.000 0.000 0.290 165 T C 1.309 176.188 174.700 0.300 0.000 0.919 165 T CA 1.265 63.642 62.100 0.461 0.000 1.136 165 T CB 0.395 69.515 68.868 0.419 0.000 0.875 165 T HN 1.315 nan 8.240 nan 0.000 0.532 166 G N 3.294 112.263 108.800 0.282 0.000 2.184 166 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.206 166 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.206 166 G C 0.305 175.343 174.900 0.229 0.000 0.995 166 G CA -0.339 44.904 45.100 0.240 0.000 0.651 166 G HN 0.722 nan 8.290 nan 0.000 0.511 167 T N 1.647 116.343 114.554 0.237 0.000 2.869 167 T HA 0.606 4.956 4.350 -0.000 0.000 0.295 167 T C 0.143 174.916 174.700 0.122 0.000 0.987 167 T CA 0.583 62.777 62.100 0.156 0.000 1.109 167 T CB 1.626 70.552 68.868 0.095 0.000 0.932 167 T HN 0.248 nan 8.240 nan 0.000 0.518 168 S N 1.427 117.177 115.700 0.084 0.000 2.542 168 S HA 0.554 5.024 4.470 -0.000 0.000 0.293 168 S C -1.636 173.070 174.600 0.177 0.000 1.089 168 S CA -0.688 57.542 58.200 0.050 0.000 0.961 168 S CB 1.209 64.352 63.200 -0.095 0.000 1.062 168 S HN 0.666 nan 8.310 nan 0.000 0.483 169 Y N 2.683 123.008 120.300 0.041 0.000 2.326 169 Y HA 0.393 4.943 4.550 0.000 0.000 0.331 169 Y C -0.005 175.942 175.900 0.079 0.000 0.962 169 Y CA -0.783 57.370 58.100 0.090 0.000 1.167 169 Y CB 0.501 38.973 38.460 0.019 0.000 1.148 169 Y HN 0.801 nan 8.280 nan 0.000 0.463 170 K N 5.067 125.263 120.400 -0.340 0.000 3.311 170 K HA -0.241 4.079 4.320 -0.000 0.000 0.270 170 K C 0.896 177.426 176.600 -0.116 0.000 0.927 170 K CA 1.043 57.148 56.287 -0.303 0.000 0.706 170 K CB -1.610 30.561 32.500 -0.548 0.000 1.418 170 K HN 1.327 nan 8.250 nan 0.000 0.459 171 G N -0.974 107.791 108.800 -0.058 0.000 2.162 171 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.260 171 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.260 171 G C -0.131 174.760 174.900 -0.015 0.000 0.976 171 G CA 0.531 45.610 45.100 -0.035 0.000 0.655 171 G HN 0.837 nan 8.290 nan 0.000 0.533 172 R N -0.796 119.717 120.500 0.022 0.000 2.628 172 R HA 0.682 5.022 4.340 -0.000 0.000 0.288 172 R C -0.033 176.324 176.300 0.095 0.000 0.980 172 R CA -0.703 55.441 56.100 0.074 0.000 0.891 172 R CB 0.438 30.816 30.300 0.131 0.000 1.188 172 R HN 0.451 nan 8.270 nan 0.000 0.450 173 H N 1.763 120.899 119.070 0.110 0.000 2.948 173 H HA 0.174 4.730 4.556 -0.000 0.000 0.351 173 H C 0.689 176.112 175.328 0.158 0.000 1.079 173 H CA 0.341 56.464 56.048 0.125 0.000 1.407 173 H CB 0.620 30.442 29.762 0.099 0.000 1.373 173 H HN 0.366 nan 8.280 nan 0.000 0.605 174 I N 1.382 122.123 120.570 0.284 0.000 2.683 174 I HA -0.096 4.074 4.170 -0.000 0.000 0.286 174 I C 1.631 177.988 176.117 0.400 0.000 1.175 174 I CA 1.091 62.514 61.300 0.205 0.000 1.429 174 I CB 0.259 38.275 38.000 0.025 0.000 1.371 174 I HN 0.994 nan 8.210 nan 0.000 0.569 175 G N 4.872 113.868 108.800 0.327 0.000 2.175 175 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.244 175 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.244 175 G C 1.117 176.179 174.900 0.270 0.000 0.982 175 G CA 0.664 45.992 45.100 0.380 0.000 0.641 175 G HN 0.836 nan 8.290 nan 0.000 0.527 176 A N -0.303 122.657 122.820 0.232 0.000 1.933 176 A HA 0.510 4.830 4.320 -0.000 0.000 0.218 176 A C 1.734 179.384 177.584 0.111 0.000 1.175 176 A CA 2.936 55.071 52.037 0.163 0.000 0.628 176 A CB -0.408 18.698 19.000 0.176 0.000 0.814 176 A HN 2.002 nan 8.150 nan 0.000 0.444 177 R N -2.125 118.436 120.500 0.101 0.000 2.888 177 R HA 0.613 4.953 4.340 -0.000 0.000 0.266 177 R C 1.054 177.349 176.300 -0.009 0.000 1.020 177 R CA 0.404 56.514 56.100 0.016 0.000 0.963 177 R CB -0.446 29.820 30.300 -0.058 0.000 1.197 177 R HN 2.120 nan 8.270 nan 0.000 0.481 178 G N -0.091 108.661 108.800 -0.079 0.000 2.528 178 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.262 178 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.262 178 G C 0.087 175.002 174.900 0.024 0.000 1.200 178 G CA 0.381 45.427 45.100 -0.090 0.000 0.951 178 G HN 1.509 nan 8.290 nan 0.000 0.566 179 T N 0.713 115.291 114.554 0.041 0.000 2.881 179 T HA 0.795 5.145 4.350 -0.000 0.000 0.290 179 T C -0.047 174.709 174.700 0.092 0.000 1.000 179 T CA 0.700 62.853 62.100 0.089 0.000 0.978 179 T CB 1.563 70.457 68.868 0.042 0.000 0.997 179 T HN 1.988 nan 8.240 nan 0.000 0.443 180 A N 3.283 126.167 122.820 0.105 0.000 2.486 180 A HA 0.860 5.179 4.320 -0.000 0.000 0.300 180 A C -1.173 176.367 177.584 -0.073 0.000 1.048 180 A CA -0.731 51.297 52.037 -0.014 0.000 0.696 180 A CB 1.054 20.023 19.000 -0.052 0.000 1.278 180 A HN 0.831 nan 8.150 nan 0.000 0.405 181 I N 1.981 122.417 120.570 -0.224 0.000 2.362 181 I HA 0.451 4.620 4.170 -0.000 0.000 0.289 181 I C -1.144 174.764 176.117 -0.348 0.000 0.994 181 I CA -0.224 60.965 61.300 -0.184 0.000 1.158 181 I CB 1.228 39.151 38.000 -0.127 0.000 1.315 181 I HN 0.546 nan 8.210 nan 0.000 0.451 182 F N 3.400 123.246 119.950 -0.173 0.000 2.483 182 F HA 0.535 5.061 4.527 -0.000 0.000 0.329 182 F C 0.640 176.190 175.800 -0.416 0.000 1.064 182 F CA -0.564 57.318 58.000 -0.197 0.000 0.986 182 F CB 1.882 40.795 39.000 -0.145 0.000 1.218 182 F HN 0.296 nan 8.300 nan 0.000 0.484 183 S N 1.203 116.835 115.700 -0.113 0.000 2.513 183 S HA 0.571 5.041 4.470 -0.000 0.000 0.299 183 S C -0.509 174.044 174.600 -0.077 0.000 1.087 183 S CA -0.542 57.523 58.200 -0.226 0.000 1.012 183 S CB 0.417 63.589 63.200 -0.048 0.000 1.044 183 S HN 0.520 nan 8.310 nan 0.000 0.485 184 F N 2.139 122.146 119.950 0.094 0.000 2.772 184 F HA 0.260 4.787 4.527 0.000 0.000 0.302 184 F C 0.824 176.675 175.800 0.084 0.000 1.136 184 F CA -0.926 57.125 58.000 0.086 0.000 1.322 184 F CB -0.054 38.978 39.000 0.053 0.000 0.967 184 F HN 0.662 nan 8.300 nan 0.000 0.513 185 H N 0.813 119.963 119.070 0.134 0.000 2.929 185 H HA 0.205 4.761 4.556 -0.000 0.000 0.358 185 H C 1.484 176.868 175.328 0.094 0.000 1.111 185 H CA 0.351 56.452 56.048 0.089 0.000 1.409 185 H CB 1.283 31.069 29.762 0.041 0.000 1.373 185 H HN 0.245 nan 8.280 nan 0.000 0.610 186 A N 4.635 127.053 122.820 -0.669 0.000 1.997 186 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 186 A C 2.150 179.686 177.584 -0.080 0.000 1.172 186 A CA 2.073 53.900 52.037 -0.350 0.000 0.645 186 A CB -1.108 17.629 19.000 -0.440 0.000 0.813 186 A HN 0.823 nan 8.150 nan 0.000 0.454 187 I N -4.594 116.074 120.570 0.162 0.000 3.875 187 I HA 0.194 4.364 4.170 -0.000 0.000 0.329 187 I C 0.001 176.312 176.117 0.324 0.000 1.295 187 I CA -0.436 60.991 61.300 0.212 0.000 1.129 187 I CB 0.101 38.258 38.000 0.262 0.000 1.008 187 I HN -0.141 nan 8.210 nan 0.000 0.413 188 K N 1.705 122.257 120.400 0.253 0.000 2.117 188 K HA 0.236 4.555 4.320 -0.000 0.000 0.240 188 K C 0.414 177.138 176.600 0.207 0.000 1.031 188 K CA -0.245 56.133 56.287 0.151 0.000 0.909 188 K CB 0.379 32.949 32.500 0.117 0.000 1.097 188 K HN 0.032 nan 8.250 nan 0.000 0.492 189 N N 0.223 119.043 118.700 0.200 0.000 2.149 189 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 189 N C 0.481 176.106 175.510 0.192 0.000 1.019 189 N CA 1.236 54.423 53.050 0.229 0.000 0.857 189 N CB -0.354 38.279 38.487 0.242 0.000 0.997 189 N HN 0.537 nan 8.380 nan 0.000 0.426 190 I N -4.740 115.955 120.570 0.208 0.000 2.608 190 I HA 0.605 4.775 4.170 -0.000 0.000 0.295 190 I C -0.540 175.679 176.117 0.171 0.000 1.049 190 I CA -0.869 60.520 61.300 0.148 0.000 1.063 190 I CB 2.543 40.600 38.000 0.095 0.000 1.248 190 I HN -0.302 nan 8.210 nan 0.000 0.424 191 T N 3.422 118.024 114.554 0.080 0.000 2.903 191 T HA 0.526 4.876 4.350 -0.000 0.000 0.299 191 T C -0.398 174.313 174.700 0.018 0.000 1.093 191 T CA -0.471 61.685 62.100 0.093 0.000 1.002 191 T CB 1.439 70.342 68.868 0.058 0.000 1.127 191 T HN 0.981 nan 8.240 nan 0.000 0.488 192 C N 2.418 121.753 119.300 0.058 0.000 2.994 192 C HA 0.856 5.316 4.460 -0.000 0.000 0.250 192 C C 1.684 176.698 174.990 0.041 0.000 1.814 192 C CA 0.074 59.107 59.018 0.024 0.000 1.730 192 C CB -1.456 26.288 27.740 0.008 0.000 3.258 192 C HN 1.508 nan 8.230 nan 0.000 0.472 193 A N 0.594 123.419 122.820 0.008 0.000 1.345 193 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 193 A C 0.049 177.609 177.584 -0.041 0.000 0.422 193 A CA 1.845 53.854 52.037 -0.045 0.000 1.098 193 A CB -1.692 17.294 19.000 -0.025 0.000 1.468 193 A HN 0.659 nan 8.150 nan 0.000 0.722 194 E N -0.160 120.073 120.200 0.055 0.000 2.308 194 E HA 0.571 4.920 4.350 -0.000 0.000 0.275 194 E C -0.081 176.612 176.600 0.156 0.000 0.890 194 E CA 0.319 56.783 56.400 0.107 0.000 0.754 194 E CB 1.552 31.315 29.700 0.106 0.000 1.207 194 E HN 1.952 nan 8.360 nan 0.000 0.426 195 G N 0.143 109.035 108.800 0.153 0.000 2.325 195 G HA2 0.546 4.506 3.960 -0.000 0.000 0.297 195 G HA3 0.546 4.506 3.960 -0.000 0.000 0.297 195 G C -0.964 173.821 174.900 -0.190 0.000 1.448 195 G CA -0.047 45.147 45.100 0.157 0.000 0.838 195 G HN 0.671 nan 8.290 nan 0.000 0.579 196 G N -1.389 107.175 108.800 -0.394 0.000 2.600 196 G HA2 0.797 4.756 3.960 -0.000 0.000 0.293 196 G HA3 0.797 4.756 3.960 -0.000 0.000 0.293 196 G C -1.895 172.632 174.900 -0.621 0.000 1.408 196 G CA -0.146 44.474 45.100 -0.801 0.000 0.782 196 G HN 1.520 nan 8.290 nan 0.000 0.482 197 I N -0.270 119.978 120.570 -0.536 0.000 2.722 197 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 197 I C -1.289 174.759 176.117 -0.115 0.000 1.267 197 I CA -0.848 60.274 61.300 -0.297 0.000 1.036 197 I CB 2.238 39.975 38.000 -0.438 0.000 1.281 197 I HN 0.377 nan 8.210 nan 0.000 0.423 198 V N 7.422 127.314 119.914 -0.036 0.000 2.370 198 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 198 V C -0.257 175.918 176.094 0.134 0.000 1.029 198 V CA -0.556 61.779 62.300 0.057 0.000 0.870 198 V CB 1.449 33.296 31.823 0.040 0.000 0.984 198 V HN 0.430 nan 8.190 nan 0.000 0.451 199 V N 4.175 124.224 119.914 0.226 0.000 2.483 199 V HA 0.738 4.858 4.120 -0.000 0.000 0.295 199 V C 0.136 176.382 176.094 0.254 0.000 1.035 199 V CA -0.128 62.328 62.300 0.259 0.000 0.896 199 V CB 1.864 33.903 31.823 0.360 0.000 0.986 199 V HN 0.964 nan 8.190 nan 0.000 0.447 200 T N 1.253 115.968 114.554 0.268 0.000 2.868 200 T HA 0.366 4.716 4.350 -0.000 0.000 0.306 200 T C -0.275 174.607 174.700 0.305 0.000 1.224 200 T CA -0.294 61.971 62.100 0.275 0.000 1.012 200 T CB 1.837 70.927 68.868 0.370 0.000 1.221 200 T HN 0.853 nan 8.240 nan 0.000 0.499 201 D N 1.368 121.902 120.400 0.224 0.000 2.349 201 D HA 0.123 4.763 4.640 -0.000 0.000 0.214 201 D C 0.308 176.790 176.300 0.305 0.000 1.063 201 D CA -0.077 54.057 54.000 0.222 0.000 0.847 201 D CB 0.056 40.907 40.800 0.086 0.000 0.933 201 D HN 0.288 nan 8.370 nan 0.000 0.513 202 N N 1.353 120.210 118.700 0.262 0.000 2.469 202 N HA 0.162 4.902 4.740 -0.000 0.000 0.253 202 N C -1.783 173.731 175.510 0.008 0.000 0.970 202 N CA -1.957 51.182 53.050 0.149 0.000 0.940 202 N CB 2.277 40.810 38.487 0.077 0.000 1.128 202 N HN -0.186 nan 8.380 nan 0.000 0.503 203 P HA -0.125 nan 4.420 nan 0.000 0.217 203 P C 1.075 178.216 177.300 -0.266 0.000 1.150 203 P CA 1.052 63.784 63.100 -0.613 0.000 0.832 203 P CB 0.493 31.933 31.700 -0.433 0.000 0.787 204 Q N -1.240 118.511 119.800 -0.081 0.000 2.119 204 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 204 Q C 2.107 178.131 176.000 0.041 0.000 0.972 204 Q CA 1.185 56.978 55.803 -0.017 0.000 0.847 204 Q CB -1.526 27.226 28.738 0.023 0.000 0.903 204 Q HN 0.340 nan 8.270 nan 0.000 0.433 205 F N 1.054 120.959 119.950 -0.075 0.000 2.146 205 F HA -0.060 4.466 4.527 -0.001 0.000 0.298 205 F C 2.295 178.065 175.800 -0.051 0.000 1.096 205 F CA 1.237 59.212 58.000 -0.042 0.000 1.275 205 F CB -0.701 38.288 39.000 -0.017 0.000 1.008 205 F HN 0.218 nan 8.300 nan 0.000 0.480 206 A N -0.086 122.726 122.820 -0.014 0.000 1.902 206 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 206 A C 2.006 179.507 177.584 -0.138 0.000 1.181 206 A CA 2.016 53.990 52.037 -0.104 0.000 0.623 206 A CB -1.012 17.917 19.000 -0.119 0.000 0.818 206 A HN 0.414 nan 8.150 nan 0.000 0.443 207 D N -0.229 120.090 120.400 -0.135 0.000 2.117 207 D HA -0.124 4.515 4.640 -0.000 0.000 0.197 207 D C 1.939 178.186 176.300 -0.088 0.000 0.987 207 D CA 1.381 55.326 54.000 -0.093 0.000 0.829 207 D CB -0.245 40.509 40.800 -0.075 0.000 0.961 207 D HN 0.499 nan 8.370 nan 0.000 0.460 208 K N 0.161 120.488 120.400 -0.121 0.000 2.057 208 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 208 K C 2.330 178.828 176.600 -0.170 0.000 1.049 208 K CA 0.572 56.779 56.287 -0.132 0.000 0.931 208 K CB -0.138 32.272 32.500 -0.149 0.000 0.714 208 K HN 0.146 nan 8.250 nan 0.000 0.440 209 L N 0.632 121.692 121.223 -0.272 0.000 2.012 209 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 209 L C 2.480 179.296 176.870 -0.089 0.000 1.073 209 L CA 1.393 56.098 54.840 -0.226 0.000 0.748 209 L CB -0.519 41.374 42.059 -0.277 0.000 0.891 209 L HN 0.170 nan 8.230 nan 0.000 0.431 210 R N -0.620 119.844 120.500 -0.060 0.000 2.096 210 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 210 R C 2.592 178.917 176.300 0.041 0.000 1.127 210 R CA 1.558 57.658 56.100 -0.000 0.000 0.968 210 R CB -0.465 29.835 30.300 0.001 0.000 0.861 210 R HN 0.273 nan 8.270 nan 0.000 0.440 211 S N 0.845 116.556 115.700 0.018 0.000 2.371 211 S HA 0.012 4.481 4.470 -0.000 0.000 0.224 211 S C 1.932 176.554 174.600 0.036 0.000 1.029 211 S CA 0.636 58.863 58.200 0.045 0.000 0.978 211 S CB 0.000 63.208 63.200 0.013 0.000 0.833 211 S HN 0.206 nan 8.310 nan 0.000 0.466 212 L N 1.067 122.293 121.223 0.004 0.000 2.275 212 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 212 L C 2.181 179.088 176.870 0.062 0.000 1.119 212 L CA 1.328 56.173 54.840 0.009 0.000 0.790 212 L CB -0.381 41.671 42.059 -0.011 0.000 0.919 212 L HN 0.425 nan 8.230 nan 0.000 0.443 213 K N -1.045 119.412 120.400 0.094 0.000 2.444 213 K HA -0.052 4.268 4.320 -0.000 0.000 0.193 213 K C 0.325 177.025 176.600 0.166 0.000 1.024 213 K CA 0.582 56.973 56.287 0.173 0.000 1.077 213 K CB 0.101 32.697 32.500 0.161 0.000 0.833 213 K HN 0.036 nan 8.250 nan 0.000 0.517 214 F N 1.818 121.710 119.950 -0.096 0.000 2.794 214 F HA 0.272 4.799 4.527 0.000 0.000 0.353 214 F C -0.855 174.873 175.800 -0.119 0.000 1.371 214 F CA -0.994 56.896 58.000 -0.182 0.000 1.173 214 F CB -0.118 38.863 39.000 -0.031 0.000 1.693 214 F HN 0.349 nan 8.300 nan 0.000 0.606 215 H N 0.901 119.808 119.070 -0.273 0.000 3.211 215 H HA -0.181 4.375 4.556 -0.001 0.000 0.240 215 H C 1.593 176.804 175.328 -0.194 0.000 1.148 215 H CA 1.213 57.071 56.048 -0.316 0.000 1.160 215 H CB -1.248 28.225 29.762 -0.481 0.000 1.232 215 H HN 0.933 nan 8.280 nan 0.000 0.321 216 G N -0.315 108.460 108.800 -0.040 0.000 2.148 216 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 216 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 216 G C 0.249 175.156 174.900 0.011 0.000 0.981 216 G CA 0.284 45.369 45.100 -0.025 0.000 0.670 216 G HN 0.464 nan 8.290 nan 0.000 0.528 217 L N 0.346 121.601 121.223 0.054 0.000 2.416 217 L HA 0.595 4.935 4.340 -0.000 0.000 0.272 217 L C 1.078 177.999 176.870 0.085 0.000 1.161 217 L CA 0.551 55.438 54.840 0.079 0.000 0.845 217 L CB 1.111 43.260 42.059 0.149 0.000 1.119 217 L HN 0.355 nan 8.230 nan 0.000 0.464 218 G N 1.788 110.622 108.800 0.057 0.000 2.623 218 G HA2 0.510 4.469 3.960 -0.000 0.000 0.290 218 G HA3 0.510 4.469 3.960 -0.000 0.000 0.290 218 G C -1.727 173.195 174.900 0.036 0.000 1.437 218 G CA -0.542 44.586 45.100 0.046 0.000 0.798 218 G HN 0.239 nan 8.290 nan 0.000 0.488 219 V N 1.456 121.389 119.914 0.030 0.000 2.406 219 V HA 0.324 4.444 4.120 -0.000 0.000 0.272 219 V C 0.230 176.334 176.094 0.016 0.000 1.043 219 V CA -0.305 62.010 62.300 0.024 0.000 0.915 219 V CB 1.046 32.884 31.823 0.025 0.000 0.988 219 V HN 0.818 nan 8.190 nan 0.000 0.466 233 A N 2.028 124.870 122.820 0.037 0.000 2.483 233 A HA 0.663 4.983 4.320 -0.000 0.000 0.238 233 A C 0.451 178.054 177.584 0.031 0.000 1.070 233 A CA 0.803 52.867 52.037 0.045 0.000 0.770 233 A CB 0.231 19.279 19.000 0.080 0.000 1.008 233 A HN 1.489 nan 8.150 nan 0.000 0.497 234 E N 0.168 120.382 120.200 0.022 0.000 2.430 234 E HA 0.477 4.827 4.350 -0.000 0.000 0.279 234 E C -1.613 174.986 176.600 -0.002 0.000 1.003 234 E CA -1.059 55.342 56.400 0.002 0.000 0.801 234 E CB 1.102 30.799 29.700 -0.005 0.000 1.313 234 E HN 0.272 nan 8.360 nan 0.000 0.459 235 V N 2.667 122.568 119.914 -0.022 0.000 2.450 235 V HA -0.040 4.080 4.120 -0.000 0.000 0.281 235 V C 0.712 176.794 176.094 -0.021 0.000 1.019 235 V CA 0.061 62.345 62.300 -0.027 0.000 1.062 235 V CB 0.326 32.119 31.823 -0.050 0.000 0.979 235 V HN 0.617 nan 8.190 nan 0.000 0.477 236 L N 4.780 125.995 121.223 -0.014 0.000 2.202 236 L HA 0.444 4.784 4.340 -0.000 0.000 0.205 236 L C 0.988 177.847 176.870 -0.019 0.000 1.083 236 L CA 1.152 55.985 54.840 -0.012 0.000 0.790 236 L CB -0.549 41.508 42.059 -0.004 0.000 0.942 236 L HN 0.807 nan 8.230 nan 0.000 0.452 237 A N -1.593 121.211 122.820 -0.027 0.000 2.540 237 A HA 0.661 4.981 4.320 -0.000 0.000 0.297 237 A C -2.664 174.883 177.584 -0.061 0.000 1.056 237 A CA -0.949 51.066 52.037 -0.037 0.000 0.700 237 A CB 0.567 19.552 19.000 -0.026 0.000 1.280 237 A HN -0.141 nan 8.150 nan 0.000 0.398 238 P HA 0.391 nan 4.420 nan 0.000 0.265 238 P C 0.488 177.674 177.300 -0.190 0.000 1.187 238 P CA 0.703 63.719 63.100 -0.140 0.000 0.766 238 P CB 0.987 32.593 31.700 -0.157 0.000 0.820 239 G N 0.880 109.533 108.800 -0.245 0.000 2.866 239 G HA2 0.587 4.546 3.960 -0.000 0.000 0.289 239 G HA3 0.587 4.546 3.960 -0.000 0.000 0.289 239 G C -1.748 172.865 174.900 -0.479 0.000 1.396 239 G CA -0.468 44.460 45.100 -0.287 0.000 0.848 239 G HN 0.310 nan 8.290 nan 0.000 0.515 240 Y N -0.569 119.579 120.300 -0.253 0.000 2.618 240 Y HA 0.614 5.163 4.550 -0.001 0.000 0.326 240 Y C 0.644 176.219 175.900 -0.541 0.000 1.168 240 Y CA -0.598 57.250 58.100 -0.420 0.000 1.269 240 Y CB 1.701 39.750 38.460 -0.685 0.000 1.388 240 Y HN 0.319 nan 8.280 nan 0.000 0.528 241 K N 1.117 121.268 120.400 -0.415 0.000 2.404 241 K HA 0.268 4.588 4.320 -0.000 0.000 0.257 241 K C -1.802 174.696 176.600 -0.170 0.000 1.026 241 K CA -0.222 55.839 56.287 -0.377 0.000 0.951 241 K CB 0.096 32.441 32.500 -0.259 0.000 1.203 241 K HN 0.670 nan 8.250 nan 0.000 0.446 242 Y N 2.556 122.876 120.300 0.033 0.000 2.742 242 Y HA 0.091 4.641 4.550 -0.001 0.000 0.248 242 Y C -0.108 175.832 175.900 0.068 0.000 1.132 242 Y CA -1.403 56.727 58.100 0.049 0.000 1.142 242 Y CB 0.140 38.612 38.460 0.019 0.000 1.222 242 Y HN 0.537 nan 8.280 nan 0.000 0.575 243 N N 0.630 119.477 118.700 0.246 0.000 2.525 243 N HA 0.201 4.941 4.740 -0.000 0.000 0.271 243 N C -0.680 174.913 175.510 0.139 0.000 1.194 243 N CA -0.362 52.790 53.050 0.169 0.000 0.964 243 N CB 2.196 40.770 38.487 0.145 0.000 1.126 243 N HN 0.208 nan 8.380 nan 0.000 0.452 244 L N 1.679 122.963 121.223 0.101 0.000 2.275 244 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 244 L C -2.475 174.445 176.870 0.083 0.000 1.046 244 L CA -1.883 53.017 54.840 0.100 0.000 0.805 244 L CB 0.897 43.017 42.059 0.103 0.000 1.193 244 L HN 0.504 nan 8.230 nan 0.000 0.426 245 P HA 0.101 nan 4.420 nan 0.000 0.269 245 P C -0.352 176.981 177.300 0.056 0.000 1.215 245 P CA -0.040 63.112 63.100 0.086 0.000 0.780 245 P CB 0.636 32.389 31.700 0.088 0.000 0.898 246 D N 0.601 121.029 120.400 0.046 0.000 2.219 246 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 246 D C 1.706 178.004 176.300 -0.004 0.000 0.970 246 D CA 0.967 54.958 54.000 -0.015 0.000 0.851 246 D CB -0.378 40.372 40.800 -0.084 0.000 0.943 246 D HN 0.150 nan 8.370 nan 0.000 0.488 247 L N 0.877 122.118 121.223 0.029 0.000 1.990 247 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 247 L C 1.578 178.455 176.870 0.013 0.000 1.072 247 L CA 1.805 56.660 54.840 0.025 0.000 0.755 247 L CB -0.783 41.301 42.059 0.043 0.000 0.889 247 L HN 0.032 nan 8.230 nan 0.000 0.432 248 N N -0.920 117.796 118.700 0.026 0.000 2.216 248 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 248 N C 1.794 177.302 175.510 -0.003 0.000 1.017 248 N CA 1.204 54.268 53.050 0.024 0.000 0.861 248 N CB -0.415 38.107 38.487 0.058 0.000 0.986 248 N HN 0.399 nan 8.380 nan 0.000 0.428 249 A N 0.824 123.642 122.820 -0.004 0.000 1.933 249 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 249 A C 2.260 179.801 177.584 -0.072 0.000 1.175 249 A CA 1.736 53.751 52.037 -0.037 0.000 0.628 249 A CB -0.956 18.030 19.000 -0.023 0.000 0.814 249 A HN 0.325 nan 8.150 nan 0.000 0.444 250 A N -0.138 122.648 122.820 -0.057 0.000 1.969 250 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 250 A C 2.078 179.623 177.584 -0.065 0.000 1.169 250 A CA 1.387 53.387 52.037 -0.062 0.000 0.635 250 A CB -0.545 18.425 19.000 -0.049 0.000 0.810 250 A HN 0.510 nan 8.150 nan 0.000 0.445 251 I N -0.292 120.242 120.570 -0.059 0.000 2.252 251 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 251 I C 2.970 179.025 176.117 -0.104 0.000 1.102 251 I CA 1.042 62.306 61.300 -0.062 0.000 1.385 251 I CB -0.368 37.607 38.000 -0.041 0.000 1.064 251 I HN 0.350 nan 8.210 nan 0.000 0.414 252 A N 0.671 123.391 122.820 -0.166 0.000 1.902 252 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 252 A C 2.221 179.668 177.584 -0.229 0.000 1.181 252 A CA 1.388 53.237 52.037 -0.313 0.000 0.623 252 A CB -0.713 17.909 19.000 -0.631 0.000 0.818 252 A HN 0.314 nan 8.150 nan 0.000 0.443 253 L N -0.351 120.777 121.223 -0.158 0.000 2.046 253 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 253 L C 2.845 179.661 176.870 -0.091 0.000 1.077 253 L CA 1.980 56.755 54.840 -0.109 0.000 0.747 253 L CB -1.204 40.805 42.059 -0.085 0.000 0.896 253 L HN 0.405 nan 8.230 nan 0.000 0.432 254 A N -1.656 121.116 122.820 -0.079 0.000 1.930 254 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 254 A C 2.133 179.684 177.584 -0.055 0.000 1.175 254 A CA 1.239 53.241 52.037 -0.058 0.000 0.627 254 A CB -0.359 18.613 19.000 -0.046 0.000 0.815 254 A HN 0.527 nan 8.150 nan 0.000 0.443 255 Q N -1.054 118.707 119.800 -0.066 0.000 2.079 255 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 255 Q C 2.078 178.047 176.000 -0.051 0.000 0.974 255 Q CA 1.310 57.084 55.803 -0.048 0.000 0.840 255 Q CB -0.421 28.285 28.738 -0.055 0.000 0.898 255 Q HN 0.582 nan 8.270 nan 0.000 0.430 256 L N 1.266 122.438 121.223 -0.085 0.000 2.131 256 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 256 L C 2.314 179.128 176.870 -0.093 0.000 1.092 256 L CA 1.799 56.576 54.840 -0.105 0.000 0.759 256 L CB -0.650 41.321 42.059 -0.148 0.000 0.903 256 L HN 0.210 nan 8.230 nan 0.000 0.435 257 Q N -0.503 119.251 119.800 -0.075 0.000 2.226 257 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 257 Q C 1.456 177.432 176.000 -0.040 0.000 0.975 257 Q CA 1.539 57.306 55.803 -0.060 0.000 0.866 257 Q CB 0.077 28.785 28.738 -0.051 0.000 0.915 257 Q HN 0.521 nan 8.270 nan 0.000 0.440 258 K N -0.114 120.269 120.400 -0.028 0.000 2.387 258 K HA 0.019 4.338 4.320 -0.000 0.000 0.198 258 K C 1.467 178.070 176.600 0.006 0.000 1.022 258 K CA -0.233 56.049 56.287 -0.009 0.000 1.128 258 K CB 0.304 32.804 32.500 0.001 0.000 0.853 258 K HN 0.104 nan 8.250 nan 0.000 0.523 259 L N 1.949 123.170 121.223 -0.004 0.000 2.021 259 L HA -0.259 4.080 4.340 -0.000 0.000 0.215 259 L C 1.305 178.202 176.870 0.045 0.000 1.074 259 L CA 2.074 56.927 54.840 0.021 0.000 0.760 259 L CB -0.311 41.743 42.059 -0.009 0.000 0.889 259 L HN 0.144 nan 8.230 nan 0.000 0.433 260 D N -0.319 120.100 120.400 0.032 0.000 2.097 260 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 260 D C 2.206 178.533 176.300 0.045 0.000 0.989 260 D CA 1.598 55.625 54.000 0.046 0.000 0.827 260 D CB -0.332 40.487 40.800 0.033 0.000 0.966 260 D HN 0.518 nan 8.370 nan 0.000 0.456 261 A N 0.691 123.529 122.820 0.030 0.000 1.877 261 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 261 A C 2.414 180.021 177.584 0.038 0.000 1.186 261 A CA 1.019 53.071 52.037 0.025 0.000 0.620 261 A CB -0.842 18.166 19.000 0.014 0.000 0.822 261 A HN 0.207 nan 8.150 nan 0.000 0.443 262 L N -0.461 120.792 121.223 0.051 0.000 2.012 262 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 262 L C 2.316 179.246 176.870 0.099 0.000 1.073 262 L CA 1.519 56.403 54.840 0.073 0.000 0.748 262 L CB -0.721 41.389 42.059 0.085 0.000 0.891 262 L HN 0.336 nan 8.230 nan 0.000 0.431 263 N N 0.126 118.897 118.700 0.118 0.000 2.244 263 N HA -0.110 4.629 4.740 -0.000 0.000 0.183 263 N C 1.838 177.431 175.510 0.138 0.000 1.016 263 N CA 1.342 54.490 53.050 0.163 0.000 0.866 263 N CB -0.286 38.312 38.487 0.184 0.000 0.980 263 N HN 0.307 nan 8.380 nan 0.000 0.430 264 A N 0.775 123.648 122.820 0.087 0.000 1.933 264 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 264 A C 2.276 179.866 177.584 0.009 0.000 1.175 264 A CA 1.548 53.615 52.037 0.050 0.000 0.628 264 A CB -0.423 18.593 19.000 0.027 0.000 0.814 264 A HN 0.202 nan 8.150 nan 0.000 0.444 265 R N -0.181 120.322 120.500 0.005 0.000 2.092 265 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 265 R C 2.290 178.559 176.300 -0.053 0.000 1.119 265 R CA 1.579 57.655 56.100 -0.040 0.000 0.970 265 R CB -0.326 29.956 30.300 -0.031 0.000 0.864 265 R HN 0.561 nan 8.270 nan 0.000 0.440 266 R N -0.392 120.124 120.500 0.027 0.000 2.073 266 R HA -0.065 4.274 4.340 -0.000 0.000 0.234 266 R C 2.306 178.563 176.300 -0.072 0.000 1.134 266 R CA 1.505 57.639 56.100 0.056 0.000 0.952 266 R CB -0.507 29.926 30.300 0.222 0.000 0.850 266 R HN 0.278 nan 8.270 nan 0.000 0.433 267 A N 1.298 124.095 122.820 -0.039 0.000 1.933 267 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 267 A C 2.380 179.775 177.584 -0.315 0.000 1.175 267 A CA 1.675 53.575 52.037 -0.227 0.000 0.628 267 A CB -0.619 18.427 19.000 0.076 0.000 0.814 267 A HN 0.413 nan 8.150 nan 0.000 0.444 268 A N 0.037 122.731 122.820 -0.209 0.000 1.902 268 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 268 A C 2.073 179.444 177.584 -0.354 0.000 1.181 268 A CA 1.570 53.460 52.037 -0.244 0.000 0.623 268 A CB -0.602 18.280 19.000 -0.198 0.000 0.818 268 A HN 0.516 nan 8.150 nan 0.000 0.443 269 I N -0.338 120.017 120.570 -0.359 0.000 2.439 269 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 269 I C 2.874 178.735 176.117 -0.426 0.000 1.139 269 I CA 0.744 61.780 61.300 -0.441 0.000 1.438 269 I CB -0.338 37.480 38.000 -0.305 0.000 1.085 269 I HN 0.336 nan 8.210 nan 0.000 0.427 270 A N 1.186 123.703 122.820 -0.505 0.000 1.883 270 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 270 A C 2.607 179.876 177.584 -0.526 0.000 1.186 270 A CA 1.995 53.585 52.037 -0.744 0.000 0.624 270 A CB -0.891 17.038 19.000 -1.784 0.000 0.822 270 A HN 0.411 nan 8.150 nan 0.000 0.444 271 A N -0.583 121.980 122.820 -0.430 0.000 1.865 271 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 271 A C 2.141 179.602 177.584 -0.206 0.000 1.191 271 A CA 1.874 53.764 52.037 -0.245 0.000 0.623 271 A CB -0.743 18.132 19.000 -0.208 0.000 0.826 271 A HN 0.678 nan 8.150 nan 0.000 0.444 272 Q N -1.673 117.935 119.800 -0.321 0.000 2.061 272 Q HA -0.216 4.123 4.340 -0.000 0.000 0.204 272 Q C 2.024 178.016 176.000 -0.012 0.000 0.984 272 Q CA 1.919 57.539 55.803 -0.305 0.000 0.846 272 Q CB -0.407 27.810 28.738 -0.869 0.000 0.902 272 Q HN 0.846 nan 8.270 nan 0.000 0.421 273 Y N -0.521 119.729 120.300 -0.083 0.000 2.165 273 Y HA -0.366 4.184 4.550 -0.000 0.000 0.286 273 Y C 3.054 178.868 175.900 -0.143 0.000 1.155 273 Y CA 1.495 59.447 58.100 -0.248 0.000 1.164 273 Y CB -0.743 37.057 38.460 -1.100 0.000 0.978 273 Y HN 0.526 nan 8.280 nan 0.000 0.513 274 H N -1.140 117.965 119.070 0.057 0.000 2.319 274 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 274 H C 2.141 177.544 175.328 0.125 0.000 1.092 274 H CA 2.700 58.851 56.048 0.172 0.000 1.302 274 H CB -1.245 28.602 29.762 0.141 0.000 1.373 274 H HN 0.466 nan 8.280 nan 0.000 0.497 275 Q N 0.824 120.666 119.800 0.070 0.000 2.084 275 Q HA 0.380 4.720 4.340 -0.000 0.000 0.202 275 Q C 2.277 178.335 176.000 0.097 0.000 0.978 275 Q CA 1.590 57.431 55.803 0.063 0.000 0.844 275 Q CB -0.977 27.773 28.738 0.020 0.000 0.898 275 Q HN 1.357 nan 8.270 nan 0.000 0.426 279 D N 0.166 120.617 120.400 0.085 0.000 2.388 279 D HA 0.632 5.272 4.640 -0.000 0.000 0.221 279 D C 0.197 176.545 176.300 0.080 0.000 1.133 279 D CA 0.549 54.610 54.000 0.101 0.000 0.831 279 D CB -0.049 nan 40.800 nan 0.000 0.962 279 D HN 0.434 nan 8.370 nan 0.000 0.502 280 L N -0.791 120.434 121.223 0.004 0.000 2.350 280 L HA 0.478 4.817 4.340 -0.000 0.000 0.260 280 L C -1.420 175.335 176.870 -0.192 0.000 1.015 280 L CA -1.688 53.075 54.840 -0.127 0.000 0.821 280 L CB 2.790 44.792 42.059 -0.096 0.000 1.370 280 L HN -0.142 nan 8.230 nan 0.000 0.416 281 P HA 0.037 nan 4.420 nan 0.000 0.230 281 P C 0.160 177.268 177.300 -0.321 0.000 1.168 281 P CA 0.465 63.332 63.100 -0.389 0.000 0.793 281 P CB 0.155 31.567 31.700 -0.481 0.000 0.851 282 F N 1.075 121.029 119.950 0.007 0.000 2.563 282 F HA 0.375 4.902 4.527 -0.000 0.000 0.363 282 F C 1.516 177.340 175.800 0.041 0.000 1.123 282 F CA -0.435 57.572 58.000 0.012 0.000 1.307 282 F CB -0.176 38.820 39.000 -0.007 0.000 1.115 282 F HN -0.116 nan 8.300 nan 0.000 0.592 283 Q N 4.494 124.423 119.800 0.215 0.000 2.372 283 Q HA 0.465 4.805 4.340 -0.000 0.000 0.259 283 Q C -2.900 173.168 176.000 0.113 0.000 0.993 283 Q CA -2.401 53.494 55.803 0.152 0.000 0.854 283 Q CB 0.523 29.349 28.738 0.147 0.000 1.231 283 Q HN 0.334 nan 8.270 nan 0.000 0.462 284 P HA 0.262 nan 4.420 nan 0.000 0.274 284 P C -0.102 177.181 177.300 -0.028 0.000 1.260 284 P CA -0.503 62.578 63.100 -0.032 0.000 0.793 284 P CB 0.613 32.320 31.700 0.011 0.000 1.048 285 L N -0.090 121.074 121.223 -0.098 0.000 2.464 285 L HA 0.151 4.491 4.340 -0.000 0.000 0.264 285 L C 0.878 177.749 176.870 0.002 0.000 1.199 285 L CA 0.026 54.845 54.840 -0.035 0.000 0.818 285 L CB 0.067 42.099 42.059 -0.045 0.000 1.102 285 L HN 0.353 nan 8.230 nan 0.000 0.473 286 S N 1.436 117.132 115.700 -0.007 0.000 2.586 286 S HA 0.468 4.938 4.470 -0.000 0.000 0.274 286 S C -0.120 174.454 174.600 -0.044 0.000 1.281 286 S CA -0.689 57.505 58.200 -0.010 0.000 1.035 286 S CB 0.997 64.175 63.200 -0.037 0.000 0.962 286 S HN 0.268 nan 8.310 nan 0.000 0.512 287 L N 3.725 124.935 121.223 -0.022 0.000 2.395 287 L HA 0.352 4.692 4.340 -0.000 0.000 0.269 287 L C -1.774 174.924 176.870 -0.288 0.000 1.133 287 L CA -1.846 52.942 54.840 -0.086 0.000 0.812 287 L CB -0.064 42.053 42.059 0.097 0.000 1.125 287 L HN 0.405 nan 8.230 nan 0.000 0.452 288 P HA 0.020 nan 4.420 nan 0.000 0.270 288 P C 0.307 177.112 177.300 -0.825 0.000 1.223 288 P CA -0.353 62.141 63.100 -1.009 0.000 0.785 288 P CB 0.794 31.529 31.700 -1.609 0.000 0.923 289 S N 0.162 115.364 115.700 -0.831 0.000 2.436 289 S HA -0.037 4.432 4.470 -0.000 0.000 0.228 289 S C 0.623 175.147 174.600 -0.127 0.000 1.014 289 S CA -0.321 57.692 58.200 -0.311 0.000 0.950 289 S CB -1.039 62.088 63.200 -0.121 0.000 0.784 289 S HN 0.598 nan 8.310 nan 0.000 0.504 290 W N 1.888 123.232 121.300 0.073 0.000 2.093 290 W HA 0.569 5.228 4.660 -0.000 0.000 0.352 290 W C 0.309 176.916 176.519 0.146 0.000 1.294 290 W CA -1.199 56.183 57.345 0.062 0.000 1.290 290 W CB 0.088 29.568 29.460 0.034 0.000 1.149 290 W HN 0.076 nan 8.180 nan 0.000 0.606 291 E N 2.769 123.133 120.200 0.274 0.000 2.384 291 E HA 0.017 4.367 4.350 -0.000 0.000 0.266 291 E C -0.061 176.682 176.600 0.239 0.000 1.012 291 E CA 0.078 56.567 56.400 0.148 0.000 0.901 291 E CB 0.176 29.887 29.700 0.019 0.000 0.967 291 E HN 0.673 nan 8.360 nan 0.000 0.435 292 H N 1.996 121.101 119.070 0.059 0.000 2.950 292 H HA 0.367 4.923 4.556 -0.000 0.000 0.307 292 H C -1.391 173.975 175.328 0.064 0.000 1.403 292 H CA -0.948 55.151 56.048 0.085 0.000 1.145 292 H CB 0.384 30.231 29.762 0.141 0.000 1.844 292 H HN 0.384 nan 8.280 nan 0.000 0.515 293 I N 2.238 122.869 120.570 0.100 0.000 2.410 293 I HA 0.131 4.301 4.170 -0.000 0.000 0.286 293 I C -0.292 175.958 176.117 0.222 0.000 1.009 293 I CA -0.634 60.714 61.300 0.080 0.000 1.111 293 I CB 1.385 39.415 38.000 0.050 0.000 1.262 293 I HN 0.452 nan 8.210 nan 0.000 0.443 294 H N 5.750 124.897 119.070 0.129 0.000 2.668 294 H HA 0.339 4.895 4.556 -0.000 0.000 0.303 294 H C 0.523 175.825 175.328 -0.042 0.000 1.074 294 H CA -0.184 55.831 56.048 -0.056 0.000 1.406 294 H CB 1.921 31.443 29.762 -0.400 0.000 1.442 294 H HN 0.768 nan 8.280 nan 0.000 0.482 295 A N 4.250 127.242 122.820 0.285 0.000 2.119 295 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 295 A C 0.553 178.414 177.584 0.460 0.000 1.152 295 A CA -0.019 52.219 52.037 0.334 0.000 0.708 295 A CB -0.698 18.475 19.000 0.288 0.000 0.805 295 A HN 0.990 nan 8.150 nan 0.000 0.460 296 W N -1.132 120.482 121.300 0.523 0.000 6.199 296 W HA -0.267 4.393 4.660 0.000 0.000 0.416 296 W C 0.856 177.544 176.519 0.282 0.000 1.636 296 W CA 0.543 58.045 57.345 0.262 0.000 1.040 296 W CB -2.037 27.477 29.460 0.088 0.000 2.854 296 W HN 0.720 nan 8.180 nan 0.000 1.467 297 H N 0.033 119.305 119.070 0.337 0.000 2.357 297 H HA 0.151 4.707 4.556 -0.000 0.000 0.301 297 H C 0.870 176.300 175.328 0.171 0.000 1.082 297 H CA 2.428 58.596 56.048 0.199 0.000 1.342 297 H CB 0.194 29.995 29.762 0.065 0.000 1.389 297 H HN 0.262 nan 8.280 nan 0.000 0.511 298 L N -0.477 120.728 121.223 -0.031 0.000 2.371 298 L HA 0.253 4.593 4.340 -0.000 0.000 0.262 298 L C -1.325 175.705 176.870 0.268 0.000 1.006 298 L CA -1.092 53.708 54.840 -0.067 0.000 0.818 298 L CB 2.382 44.245 42.059 -0.326 0.000 1.354 298 L HN 0.029 nan 8.230 nan 0.000 0.415 299 F N 3.300 123.318 119.950 0.113 0.000 2.311 299 F HA 0.545 5.072 4.527 -0.000 0.000 0.371 299 F C -0.288 175.493 175.800 -0.032 0.000 1.083 299 F CA -0.354 57.710 58.000 0.107 0.000 1.113 299 F CB 0.520 39.477 39.000 -0.073 0.000 1.349 299 F HN 0.178 nan 8.300 nan 0.000 0.470 300 I N 7.107 127.504 120.570 -0.289 0.000 2.365 300 I HA 0.363 4.532 4.170 -0.000 0.000 0.291 300 I C -0.098 175.873 176.117 -0.244 0.000 1.004 300 I CA -0.751 60.434 61.300 -0.192 0.000 1.311 300 I CB 1.225 39.176 38.000 -0.082 0.000 1.401 300 I HN 0.436 nan 8.210 nan 0.000 0.491 301 I N 2.943 123.432 120.570 -0.135 0.000 2.603 301 I HA 0.666 4.836 4.170 -0.000 0.000 0.300 301 I C -0.610 175.477 176.117 -0.050 0.000 1.017 301 I CA -1.076 60.184 61.300 -0.066 0.000 1.098 301 I CB 1.762 39.744 38.000 -0.030 0.000 1.279 301 I HN 0.388 nan 8.210 nan 0.000 0.437 302 R N 3.434 123.944 120.500 0.016 0.000 2.312 302 R HA 0.604 4.944 4.340 -0.000 0.000 0.311 302 R C -0.970 175.361 176.300 0.053 0.000 1.004 302 R CA -0.569 55.527 56.100 -0.007 0.000 0.902 302 R CB 1.821 32.146 30.300 0.042 0.000 1.073 302 R HN 0.600 nan 8.270 nan 0.000 0.457 303 V N 3.629 123.530 119.914 -0.021 0.000 2.235 303 V HA 0.155 4.275 4.120 -0.000 0.000 0.266 303 V C -0.312 175.765 176.094 -0.028 0.000 1.055 303 V CA -0.736 61.606 62.300 0.071 0.000 0.844 303 V CB 0.810 32.638 31.823 0.008 0.000 1.097 303 V HN 0.694 nan 8.190 nan 0.000 0.453 304 D N 2.913 123.306 120.400 -0.011 0.000 2.325 304 D HA 0.063 4.703 4.640 -0.000 0.000 0.251 304 D C 1.117 177.419 176.300 0.003 0.000 1.196 304 D CA -0.090 53.876 54.000 -0.057 0.000 0.866 304 D CB 1.445 42.265 40.800 0.033 0.000 1.101 304 D HN 0.663 nan 8.370 nan 0.000 0.476 305 E N 3.319 123.508 120.200 -0.018 0.000 2.086 305 E HA -0.289 4.060 4.350 -0.000 0.000 0.200 305 E C 1.664 178.274 176.600 0.017 0.000 1.012 305 E CA 1.616 58.019 56.400 0.004 0.000 0.812 305 E CB 0.074 29.769 29.700 -0.009 0.000 0.743 305 E HN 0.633 nan 8.360 nan 0.000 0.453 306 A N 1.076 123.911 122.820 0.026 0.000 1.933 306 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 306 A C 2.206 179.807 177.584 0.028 0.000 1.175 306 A CA 1.686 53.743 52.037 0.033 0.000 0.628 306 A CB -0.491 18.540 19.000 0.052 0.000 0.814 306 A HN 0.264 nan 8.150 nan 0.000 0.444 307 R N -1.229 119.292 120.500 0.035 0.000 2.140 307 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 307 R C 1.546 177.828 176.300 -0.029 0.000 1.059 307 R CA 1.523 57.633 56.100 0.016 0.000 1.000 307 R CB -0.234 30.093 30.300 0.045 0.000 0.910 307 R HN 0.544 nan 8.270 nan 0.000 0.455 308 C N -0.945 118.343 119.300 -0.021 0.000 2.611 308 C HA 0.415 4.875 4.460 -0.000 0.000 0.282 308 C C 1.544 176.519 174.990 -0.024 0.000 1.321 308 C CA 0.229 59.206 59.018 -0.069 0.000 1.747 308 C CB 0.318 28.083 27.740 0.041 0.000 2.124 308 C HN 0.774 nan 8.230 nan 0.000 0.531 309 G N 0.840 109.644 108.800 0.007 0.000 2.176 309 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 309 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 309 G C -0.126 174.794 174.900 0.033 0.000 0.979 309 G CA 0.460 45.568 45.100 0.015 0.000 0.641 309 G HN 0.588 nan 8.290 nan 0.000 0.530 310 I N 0.978 121.582 120.570 0.056 0.000 2.827 310 I HA 0.622 4.791 4.170 -0.000 0.000 0.298 310 I C 0.542 176.686 176.117 0.046 0.000 1.235 310 I CA -0.197 61.138 61.300 0.058 0.000 1.021 310 I CB 1.969 40.023 38.000 0.091 0.000 1.259 310 I HN 0.274 nan 8.210 nan 0.000 0.427 311 T N 2.642 117.203 114.554 0.012 0.000 2.874 311 T HA 0.301 4.651 4.350 -0.000 0.000 0.281 311 T C 1.150 175.830 174.700 -0.034 0.000 0.994 311 T CA -0.452 61.637 62.100 -0.018 0.000 1.015 311 T CB 1.521 70.371 68.868 -0.030 0.000 1.028 311 T HN 0.730 nan 8.240 nan 0.000 0.523 312 R N 0.756 121.215 120.500 -0.068 0.000 2.080 312 R HA -0.140 4.200 4.340 -0.000 0.000 0.236 312 R C 1.319 177.568 176.300 -0.085 0.000 1.137 312 R CA 2.248 58.291 56.100 -0.094 0.000 0.943 312 R CB -1.134 29.093 30.300 -0.122 0.000 0.846 312 R HN 0.778 nan 8.270 nan 0.000 0.431 313 D N 0.288 120.647 120.400 -0.067 0.000 2.117 313 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 313 D C 1.782 178.059 176.300 -0.040 0.000 0.987 313 D CA 1.630 55.599 54.000 -0.052 0.000 0.829 313 D CB -0.364 40.412 40.800 -0.040 0.000 0.961 313 D HN 0.363 nan 8.370 nan 0.000 0.460 314 A N 0.819 123.620 122.820 -0.031 0.000 1.902 314 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 314 A C 1.477 179.047 177.584 -0.024 0.000 1.181 314 A CA 0.451 52.477 52.037 -0.017 0.000 0.623 314 A CB -0.771 18.226 19.000 -0.005 0.000 0.818 314 A HN 0.295 nan 8.150 nan 0.000 0.443 318 S N -0.126 115.574 115.700 -0.000 0.000 2.356 318 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 318 S C 1.899 176.500 174.600 0.002 0.000 1.032 318 S CA 1.897 60.100 58.200 0.004 0.000 1.005 318 S CB -0.388 62.812 63.200 0.001 0.000 0.867 318 S HN 0.380 nan 8.310 nan 0.000 0.449 319 L N 2.088 123.301 121.223 -0.017 0.000 2.042 319 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 319 L C 2.443 179.318 176.870 0.009 0.000 1.076 319 L CA 1.839 56.663 54.840 -0.027 0.000 0.749 319 L CB -0.922 41.101 42.059 -0.060 0.000 0.893 319 L HN 0.336 nan 8.230 nan 0.000 0.432 320 K N -1.177 119.260 120.400 0.062 0.000 2.148 320 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 320 K C 1.881 178.573 176.600 0.152 0.000 1.050 320 K CA 1.626 58.014 56.287 0.167 0.000 0.942 320 K CB -0.033 32.574 32.500 0.179 0.000 0.724 320 K HN 0.508 nan 8.250 nan 0.000 0.446 321 T N -0.082 114.522 114.554 0.083 0.000 2.788 321 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 321 T C 1.850 176.586 174.700 0.061 0.000 1.044 321 T CA 1.417 63.558 62.100 0.068 0.000 1.139 321 T CB -0.182 68.711 68.868 0.042 0.000 0.867 321 T HN 0.007 nan 8.240 nan 0.000 0.454 322 K N 0.424 120.847 120.400 0.038 0.000 2.487 322 K HA 0.415 4.735 4.320 -0.000 0.000 0.192 322 K C 1.636 178.235 176.600 -0.002 0.000 1.027 322 K CA 0.266 56.561 56.287 0.014 0.000 1.054 322 K CB -0.480 32.014 32.500 -0.009 0.000 0.824 322 K HN 1.121 nan 8.250 nan 0.000 0.510 323 G N 1.161 109.982 108.800 0.036 0.000 2.160 323 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 323 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 323 G C 0.009 174.622 174.900 -0.478 0.000 1.022 323 G CA 0.153 45.249 45.100 -0.006 0.000 0.741 323 G HN 0.501 nan 8.290 nan 0.000 0.508 324 I N 0.993 121.341 120.570 -0.371 0.000 2.389 324 I HA 0.555 4.725 4.170 -0.000 0.000 0.288 324 I C 0.996 176.931 176.117 -0.303 0.000 0.999 324 I CA -0.645 60.399 61.300 -0.427 0.000 1.129 324 I CB 1.792 39.681 38.000 -0.186 0.000 1.288 324 I HN 0.144 nan 8.210 nan 0.000 0.444 325 G N 3.721 112.308 108.800 -0.356 0.000 2.476 325 G HA2 0.661 4.621 3.960 -0.000 0.000 0.286 325 G HA3 0.661 4.621 3.960 -0.000 0.000 0.286 325 G C -0.315 174.687 174.900 0.169 0.000 1.177 325 G CA -0.117 45.085 45.100 0.170 0.000 0.870 325 G HN 0.602 nan 8.290 nan 0.000 0.528 326 T N -1.873 112.773 114.554 0.153 0.000 2.864 326 T HA 0.774 5.124 4.350 -0.000 0.000 0.299 326 T C -0.031 174.507 174.700 -0.270 0.000 1.166 326 T CA -0.350 61.733 62.100 -0.028 0.000 1.007 326 T CB 1.995 70.800 68.868 -0.106 0.000 1.219 326 T HN 1.020 nan 8.240 nan 0.000 0.506 327 G N -0.175 108.211 108.800 -0.690 0.000 2.537 327 G HA2 0.679 4.639 3.960 -0.000 0.000 0.308 327 G HA3 0.679 4.639 3.960 -0.000 0.000 0.308 327 G C -1.603 172.818 174.900 -0.800 0.000 1.237 327 G CA -1.014 43.467 45.100 -1.033 0.000 0.968 327 G HN 0.892 nan 8.290 nan 0.000 0.481 328 L N 1.500 122.185 121.223 -0.897 0.000 2.384 328 L HA 0.437 4.776 4.340 -0.000 0.000 0.261 328 L C -0.981 175.438 176.870 -0.752 0.000 1.024 328 L CA -0.797 53.690 54.840 -0.588 0.000 0.899 328 L CB 0.482 42.374 42.059 -0.278 0.000 1.243 328 L HN 0.648 nan 8.230 nan 0.000 0.449 329 H N 4.432 123.237 119.070 -0.442 0.000 2.697 329 H HA 0.501 5.057 4.556 -0.001 0.000 0.270 329 H C -1.180 173.859 175.328 -0.481 0.000 1.188 329 H CA -0.185 55.269 56.048 -0.991 0.000 1.322 329 H CB 0.538 29.579 29.762 -1.202 0.000 1.405 329 H HN 0.310 nan 8.280 nan 0.000 0.502 330 F N -0.208 119.913 119.950 0.286 0.000 2.643 330 F HA 0.375 4.903 4.527 0.000 0.000 0.314 330 F C 0.186 176.064 175.800 0.131 0.000 1.096 330 F CA -1.329 56.801 58.000 0.216 0.000 0.953 330 F CB 1.604 40.810 39.000 0.344 0.000 1.345 330 F HN 0.221 nan 8.300 nan 0.000 0.468 331 R N 1.883 122.578 120.500 0.326 0.000 2.296 331 R HA 0.567 4.906 4.340 -0.000 0.000 0.323 331 R C -0.322 176.080 176.300 0.170 0.000 1.067 331 R CA -0.310 55.893 56.100 0.172 0.000 0.946 331 R CB 0.442 30.817 30.300 0.125 0.000 0.991 331 R HN 0.801 nan 8.270 nan 0.000 0.448 332 A N 4.019 126.912 122.820 0.122 0.000 2.603 332 A HA 0.047 4.367 4.320 -0.000 0.000 0.235 332 A C 1.404 179.010 177.584 0.037 0.000 1.035 332 A CA 0.799 52.906 52.037 0.117 0.000 0.755 332 A CB 0.160 19.252 19.000 0.153 0.000 0.954 332 A HN 1.023 nan 8.150 nan 0.000 0.511 333 A N 2.048 124.867 122.820 -0.001 0.000 1.940 333 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 333 A C 1.821 179.366 177.584 -0.064 0.000 1.176 333 A CA 1.875 53.823 52.037 -0.147 0.000 0.631 333 A CB -0.895 17.878 19.000 -0.377 0.000 0.814 333 A HN 1.238 nan 8.150 nan 0.000 0.446 334 H N 0.041 119.055 119.070 -0.093 0.000 2.561 334 H HA -0.032 4.523 4.556 -0.001 0.000 0.278 334 H C 1.385 176.767 175.328 0.090 0.000 1.014 334 H CA 1.706 57.771 56.048 0.028 0.000 1.211 334 H CB -0.987 28.757 29.762 -0.030 0.000 1.365 334 H HN 0.500 nan 8.280 nan 0.000 0.594 335 T N -2.365 111.976 114.554 -0.355 0.000 3.086 335 T HA 0.116 4.465 4.350 -0.000 0.000 0.250 335 T C 0.647 175.319 174.700 -0.046 0.000 1.074 335 T CA -0.423 61.526 62.100 -0.253 0.000 0.988 335 T CB 0.263 68.975 68.868 -0.261 0.000 0.988 335 T HN 0.322 nan 8.240 nan 0.000 0.530 336 Q N 1.033 120.863 119.800 0.050 0.000 2.260 336 Q HA 0.335 4.675 4.340 -0.000 0.000 0.242 336 Q C 1.101 177.182 176.000 0.136 0.000 0.932 336 Q CA -0.561 55.306 55.803 0.106 0.000 0.891 336 Q CB 1.778 30.601 28.738 0.142 0.000 1.222 336 Q HN 0.219 nan 8.270 nan 0.000 0.453 337 K N 1.403 121.856 120.400 0.088 0.000 2.030 337 K HA -0.332 3.987 4.320 -0.000 0.000 0.222 337 K C 1.849 178.469 176.600 0.034 0.000 1.056 337 K CA 2.159 58.477 56.287 0.052 0.000 0.957 337 K CB -0.328 32.197 32.500 0.041 0.000 0.727 337 K HN 0.653 nan 8.250 nan 0.000 0.452 338 Y N 0.119 120.362 120.300 -0.094 0.000 2.114 338 Y HA -0.320 4.229 4.550 -0.002 0.000 0.282 338 Y C 1.918 177.638 175.900 -0.300 0.000 1.165 338 Y CA 2.208 60.153 58.100 -0.258 0.000 1.148 338 Y CB -0.481 37.724 38.460 -0.425 0.000 0.972 338 Y HN 0.232 nan 8.280 nan 0.000 0.504 339 Y N -0.327 120.028 120.300 0.091 0.000 2.314 339 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 339 Y C 2.582 178.536 175.900 0.089 0.000 1.129 339 Y CA 1.299 59.482 58.100 0.137 0.000 1.201 339 Y CB -0.349 38.268 38.460 0.261 0.000 0.999 339 Y HN -0.016 nan 8.280 nan 0.000 0.541 340 R N 0.442 121.021 120.500 0.131 0.000 2.081 340 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 340 R C 1.886 178.172 176.300 -0.023 0.000 1.131 340 R CA 1.870 58.008 56.100 0.065 0.000 0.960 340 R CB -0.293 30.018 30.300 0.019 0.000 0.856 340 R HN 0.505 nan 8.270 nan 0.000 0.436 341 E N -0.183 119.939 120.200 -0.131 0.000 2.158 341 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 341 E C 2.050 178.465 176.600 -0.308 0.000 0.982 341 E CA 0.568 56.851 56.400 -0.196 0.000 0.823 341 E CB -0.003 29.573 29.700 -0.206 0.000 0.766 341 E HN 0.218 nan 8.360 nan 0.000 0.468 342 R N 0.130 120.332 120.500 -0.496 0.000 2.127 342 R HA 0.005 4.344 4.340 -0.000 0.000 0.217 342 R C 0.158 175.990 176.300 -0.779 0.000 1.074 342 R CA 0.745 56.395 56.100 -0.751 0.000 0.991 342 R CB 0.278 29.892 30.300 -1.143 0.000 0.895 342 R HN 0.010 nan 8.270 nan 0.000 0.450 343 F N 1.045 120.951 119.950 -0.072 0.000 2.523 343 F HA 0.369 4.897 4.527 0.000 0.000 0.322 343 F C -1.685 174.120 175.800 0.009 0.000 1.361 343 F CA -2.025 55.970 58.000 -0.008 0.000 1.151 343 F CB 1.895 40.926 39.000 0.051 0.000 1.391 343 F HN -0.004 nan 8.300 nan 0.000 0.566 344 P HA -0.143 nan 4.420 nan 0.000 0.220 344 P C 1.392 178.739 177.300 0.077 0.000 1.148 344 P CA 1.468 64.602 63.100 0.057 0.000 0.803 344 P CB -0.035 31.664 31.700 -0.002 0.000 0.782 345 T N -3.511 111.093 114.554 0.084 0.000 3.100 345 T HA 0.115 4.465 4.350 -0.000 0.000 0.253 345 T C 0.785 175.529 174.700 0.075 0.000 1.118 345 T CA -0.398 61.742 62.100 0.067 0.000 1.058 345 T CB -0.767 68.129 68.868 0.048 0.000 0.953 345 T HN -0.103 nan 8.240 nan 0.000 0.515 346 L N 4.269 125.562 121.223 0.116 0.000 2.477 346 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 346 L C -0.028 176.875 176.870 0.056 0.000 1.157 346 L CA 0.469 55.343 54.840 0.057 0.000 0.889 346 L CB 0.144 42.234 42.059 0.052 0.000 1.158 346 L HN 0.416 nan 8.230 nan 0.000 0.473 347 T N 3.804 118.346 114.554 -0.020 0.000 2.848 347 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 347 T C -0.461 174.178 174.700 -0.102 0.000 0.995 347 T CA -0.669 61.431 62.100 -0.000 0.000 0.970 347 T CB 0.994 69.876 68.868 0.023 0.000 0.976 347 T HN 0.498 nan 8.240 nan 0.000 0.441 348 L N 4.330 125.488 121.223 -0.107 0.000 2.481 348 L HA 0.326 4.666 4.340 -0.000 0.000 0.255 348 L C -2.112 174.739 176.870 -0.032 0.000 1.192 348 L CA -2.219 52.518 54.840 -0.170 0.000 0.924 348 L CB 2.022 43.858 42.059 -0.371 0.000 1.179 348 L HN 0.399 nan 8.230 nan 0.000 0.491 349 P HA -0.179 nan 4.420 nan 0.000 0.214 349 P C 0.826 178.179 177.300 0.090 0.000 1.163 349 P CA 1.354 64.485 63.100 0.051 0.000 0.889 349 P CB 0.356 32.069 31.700 0.022 0.000 0.790 350 D N -1.561 118.863 120.400 0.040 0.000 2.144 350 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 350 D C 1.879 178.252 176.300 0.122 0.000 0.978 350 D CA 1.315 55.356 54.000 0.069 0.000 0.833 350 D CB -0.914 39.895 40.800 0.016 0.000 0.961 350 D HN 0.158 nan 8.370 nan 0.000 0.470 351 T N 1.313 115.907 114.554 0.067 0.000 2.708 351 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 351 T C 1.841 176.633 174.700 0.154 0.000 1.037 351 T CA 1.249 63.402 62.100 0.089 0.000 1.146 351 T CB -0.195 68.705 68.868 0.054 0.000 0.865 351 T HN 0.281 nan 8.240 nan 0.000 0.435 352 E N -0.272 120.040 120.200 0.185 0.000 2.110 352 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 352 E C 1.866 178.552 176.600 0.144 0.000 0.988 352 E CA 0.959 57.456 56.400 0.162 0.000 0.804 352 E CB -0.192 29.608 29.700 0.166 0.000 0.745 352 E HN 0.579 nan 8.360 nan 0.000 0.458 353 W N 2.221 123.532 121.300 0.018 0.000 2.335 353 W HA -0.163 4.497 4.660 -0.001 0.000 0.311 353 W C 1.871 178.390 176.519 0.001 0.000 1.213 353 W CA 1.496 58.845 57.345 0.007 0.000 1.274 353 W CB -0.122 29.340 29.460 0.002 0.000 1.148 353 W HN -0.026 nan 8.180 nan 0.000 0.498 354 N N -0.407 118.436 118.700 0.238 0.000 2.171 354 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 354 N C 1.911 177.395 175.510 -0.043 0.000 1.021 354 N CA 1.627 54.721 53.050 0.074 0.000 0.854 354 N CB -0.918 37.656 38.487 0.147 0.000 0.994 354 N HN 0.145 nan 8.380 nan 0.000 0.426 355 S N 0.935 116.640 115.700 0.009 0.000 2.387 355 S HA -0.199 4.271 4.470 -0.000 0.000 0.230 355 S C 1.849 176.411 174.600 -0.063 0.000 1.035 355 S CA 1.982 60.182 58.200 0.001 0.000 1.014 355 S CB -0.133 63.090 63.200 0.038 0.000 0.836 355 S HN 0.582 nan 8.310 nan 0.000 0.466 356 E N 0.193 120.321 120.200 -0.121 0.000 2.481 356 E HA 0.174 4.524 4.350 -0.000 0.000 0.195 356 E C 1.795 178.263 176.600 -0.220 0.000 1.047 356 E CA 0.349 56.656 56.400 -0.157 0.000 0.867 356 E CB -0.307 29.294 29.700 -0.165 0.000 0.858 356 E HN 0.738 nan 8.360 nan 0.000 0.513 357 R N -0.797 119.536 120.500 -0.278 0.000 2.521 357 R HA 0.299 4.639 4.340 -0.000 0.000 0.289 357 R C 0.891 177.068 176.300 -0.204 0.000 0.936 357 R CA 0.083 56.000 56.100 -0.304 0.000 1.089 357 R CB 0.424 30.381 30.300 -0.572 0.000 1.348 357 R HN 0.554 nan 8.270 nan 0.000 0.536 358 I N -0.794 119.684 120.570 -0.154 0.000 2.612 358 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 358 I C 0.163 176.195 176.117 -0.142 0.000 1.011 358 I CA -0.892 60.336 61.300 -0.120 0.000 1.326 358 I CB 1.269 39.224 38.000 -0.075 0.000 1.427 358 I HN 0.005 nan 8.210 nan 0.000 0.537 359 C N 1.644 120.852 119.300 -0.153 0.000 3.239 359 C HA 0.685 5.145 4.460 -0.000 0.000 0.329 359 C C -0.513 174.367 174.990 -0.184 0.000 1.252 359 C CA -0.552 58.348 59.018 -0.197 0.000 1.323 359 C CB 1.162 28.779 27.740 -0.205 0.000 1.663 359 C HN 0.855 nan 8.230 nan 0.000 0.487 360 S N 1.932 117.498 115.700 -0.224 0.000 2.438 360 S HA 0.635 5.105 4.470 -0.000 0.000 0.316 360 S C -0.177 174.345 174.600 -0.131 0.000 1.084 360 S CA -0.428 57.675 58.200 -0.162 0.000 1.107 360 S CB 0.570 63.679 63.200 -0.151 0.000 0.981 360 S HN 0.657 nan 8.310 nan 0.000 0.466 361 L N 3.644 124.828 121.223 -0.065 0.000 2.439 361 L HA 0.370 4.710 4.340 -0.000 0.000 0.261 361 L C -2.223 174.742 176.870 0.159 0.000 1.153 361 L CA -2.412 52.397 54.840 -0.052 0.000 0.808 361 L CB -0.030 41.820 42.059 -0.347 0.000 1.126 361 L HN 0.296 nan 8.230 nan 0.000 0.460 362 P HA 0.044 nan 4.420 nan 0.000 0.260 362 P C -0.942 176.597 177.300 0.399 0.000 1.185 362 P CA 0.285 63.624 63.100 0.399 0.000 0.763 362 P CB 0.361 32.252 31.700 0.317 0.000 0.776 363 L N 6.844 128.331 121.223 0.440 0.000 2.611 363 L HA 0.595 4.935 4.340 -0.000 0.000 0.263 363 L C -1.493 175.597 176.870 0.367 0.000 0.969 363 L CA -0.332 54.693 54.840 0.308 0.000 0.894 363 L CB 0.379 42.638 42.059 0.334 0.000 1.229 363 L HN 0.304 nan 8.230 nan 0.000 0.416 364 F N 2.788 122.806 119.950 0.114 0.000 2.668 364 F HA 0.732 5.259 4.527 -0.000 0.000 0.309 364 F C -2.305 173.530 175.800 0.059 0.000 1.117 364 F CA -1.702 56.346 58.000 0.081 0.000 0.951 364 F CB 0.352 39.376 39.000 0.039 0.000 1.323 364 F HN 0.074 nan 8.300 nan 0.000 0.451 365 P HA -0.091 nan 4.420 nan 0.000 0.216 365 P C -0.296 177.031 177.300 0.044 0.000 1.150 365 P CA 1.629 64.785 63.100 0.094 0.000 0.843 365 P CB 0.145 31.920 31.700 0.125 0.000 0.787 369 E N 0.501 120.658 120.200 -0.071 0.000 2.216 369 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 369 E C 2.005 178.620 176.600 0.024 0.000 0.988 369 E CA 1.076 57.462 56.400 -0.025 0.000 0.834 369 E CB -0.315 29.342 29.700 -0.073 0.000 0.772 369 E HN 0.544 nan 8.360 nan 0.000 0.479 370 S N 1.371 117.070 115.700 -0.002 0.000 2.365 370 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 370 S C 1.546 176.149 174.600 0.005 0.000 1.039 370 S CA 1.738 59.940 58.200 0.003 0.000 1.033 370 S CB -0.161 63.039 63.200 0.001 0.000 0.887 370 S HN 0.182 nan 8.310 nan 0.000 0.447 371 D N 0.271 120.673 120.400 0.004 0.000 2.087 371 D HA -0.112 4.528 4.640 -0.000 0.000 0.192 371 D C 1.651 177.938 176.300 -0.023 0.000 0.993 371 D CA 1.252 55.250 54.000 -0.004 0.000 0.828 371 D CB -0.768 40.026 40.800 -0.009 0.000 0.968 371 D HN 0.495 nan 8.370 nan 0.000 0.448 372 F N 2.317 122.164 119.950 -0.171 0.000 2.065 372 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 372 F C 1.983 177.678 175.800 -0.176 0.000 1.112 372 F CA 2.191 60.047 58.000 -0.240 0.000 1.212 372 F CB -0.105 38.697 39.000 -0.330 0.000 0.975 372 F HN -0.058 nan 8.300 nan 0.000 0.476 373 D N 0.114 120.546 120.400 0.053 0.000 2.347 373 D HA -0.175 4.465 4.640 -0.000 0.000 0.215 373 D C 2.145 178.401 176.300 -0.074 0.000 0.976 373 D CA 0.653 54.635 54.000 -0.029 0.000 0.884 373 D CB -0.740 40.107 40.800 0.078 0.000 0.915 373 D HN 0.441 nan 8.370 nan 0.000 0.526 374 R N 0.788 121.247 120.500 -0.068 0.000 2.096 374 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 374 R C 1.834 178.077 176.300 -0.094 0.000 1.127 374 R CA 1.242 57.306 56.100 -0.061 0.000 0.968 374 R CB -0.112 30.159 30.300 -0.049 0.000 0.861 374 R HN 0.053 nan 8.270 nan 0.000 0.440 375 V N 1.213 121.030 119.914 -0.163 0.000 2.379 375 V HA -0.197 3.922 4.120 -0.000 0.000 0.245 375 V C 2.408 178.389 176.094 -0.188 0.000 1.044 375 V CA 1.186 63.379 62.300 -0.177 0.000 1.036 375 V CB -0.350 31.350 31.823 -0.205 0.000 0.664 375 V HN 0.283 nan 8.190 nan 0.000 0.453 376 I N 1.591 121.989 120.570 -0.287 0.000 2.163 376 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 376 I C 2.779 178.901 176.117 0.009 0.000 1.085 376 I CA 2.528 63.722 61.300 -0.176 0.000 1.347 376 I CB -1.784 36.116 38.000 -0.166 0.000 1.044 376 I HN 0.561 nan 8.210 nan 0.000 0.408 377 T N -0.986 113.582 114.554 0.024 0.000 3.055 377 T HA 0.119 4.468 4.350 -0.000 0.000 0.265 377 T C 1.902 176.639 174.700 0.062 0.000 1.111 377 T CA 0.837 62.989 62.100 0.086 0.000 1.118 377 T CB -0.177 68.718 68.868 0.045 0.000 0.909 377 T HN 0.266 nan 8.240 nan 0.000 0.501 378 A N 1.340 124.164 122.820 0.006 0.000 1.970 378 A HA 0.329 4.649 4.320 -0.000 0.000 0.216 378 A C 2.340 179.931 177.584 0.012 0.000 1.170 378 A CA 0.693 52.730 52.037 -0.001 0.000 0.645 378 A CB -0.649 18.329 19.000 -0.037 0.000 0.816 378 A HN 0.528 nan 8.150 nan 0.000 0.447 379 L N -1.566 119.652 121.223 -0.009 0.000 2.027 379 L HA -0.185 4.154 4.340 -0.000 0.000 0.206 379 L C 2.540 179.448 176.870 0.064 0.000 1.074 379 L CA 1.661 56.515 54.840 0.024 0.000 0.745 379 L CB -0.768 41.285 42.059 -0.010 0.000 0.898 379 L HN 0.483 nan 8.230 nan 0.000 0.433 380 H N -1.039 118.084 119.070 0.090 0.000 2.353 380 H HA -0.198 4.358 4.556 -0.000 0.000 0.300 380 H C 2.575 177.934 175.328 0.052 0.000 1.090 380 H CA 1.709 57.795 56.048 0.063 0.000 1.327 380 H CB 0.012 29.793 29.762 0.031 0.000 1.383 380 H HN 0.170 nan 8.280 nan 0.000 0.508 381 Q N -0.492 119.400 119.800 0.153 0.000 2.045 381 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 381 Q C 2.854 178.906 176.000 0.087 0.000 0.991 381 Q CA 1.535 57.395 55.803 0.095 0.000 0.851 381 Q CB -1.184 27.591 28.738 0.063 0.000 0.911 381 Q HN 0.747 nan 8.270 nan 0.000 0.418 382 I N -0.014 120.613 120.570 0.095 0.000 2.394 382 I HA 0.202 4.371 4.170 -0.000 0.000 0.251 382 I C 2.505 178.705 176.117 0.139 0.000 1.136 382 I CA 1.921 63.286 61.300 0.108 0.000 1.425 382 I CB -1.818 36.246 38.000 0.107 0.000 1.079 382 I HN 0.483 nan 8.210 nan 0.000 0.425 383 A N 0.599 123.505 122.820 0.144 0.000 2.121 383 A HA 0.408 4.728 4.320 -0.000 0.000 0.218 383 A C 1.817 179.417 177.584 0.027 0.000 1.154 383 A CA 1.093 53.160 52.037 0.050 0.000 0.679 383 A CB -1.115 17.853 19.000 -0.052 0.000 0.795 383 A HN 1.120 nan 8.150 nan 0.000 0.458 384 G N 0.000 108.832 108.800 0.054 0.000 5.446 384 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 384 G CA 0.000 45.123 45.100 0.038 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925