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 2x50_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRAYDLVVLG AGSGGLEAGW NAAVTHKKKV AVVDVQATHG PPLFAALGGT DATA SEQUENCE CVNVGCVPKK LMVTGAQYMD LIRESGGFGW EMDRESLCPN WKTLIAAKNK DATA SEQUENCE VVNSINESYK SMFADTEGLS FHMGFGALQD AHTVVVRKSE DPHSDVLETL DATA SEQUENCE DTEYILIATG SWPTRLGVPG DEFCITSNEA FYLEDAPKRM LCVGGGYIAV DATA SEQUENCE EFAGIFNGYK PCGGYVDLCY RGDLILRGFD TEVRKSLTKQ LGANGIRVRT DATA SEQUENCE NLNPTKITKN EDGSNHVHFN DGTEEDYDQV MLAIGRVPRS QALQLDKAGV DATA SEQUENCE RTGKNGAVQV DAYSKTSVDN IYAIGDVTNR VMLTPVAINE GAAFVETVFG DATA SEQUENCE GKPRATDHTK VACAVFSIPP IGTCGMTEEE AAKNYETVAV YASSFTPLMH DATA SEQUENCE NISGSKHKEF MIRIITNESN GEVLGVHMLG DSAPEIIQSV GICMKMGAKI DATA SEQUENCE SDFHSTIGVH PTSAEELCSM RTPAYFYESG KRVEKLS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.579 174.600 -0.035 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 R N 1.004 121.489 120.500 -0.024 0.000 2.875 3 R HA 0.824 5.162 4.340 -0.002 0.000 0.251 3 R C 1.142 177.410 176.300 -0.053 0.000 1.123 3 R CA 0.078 56.166 56.100 -0.019 0.000 1.064 3 R CB 0.118 30.433 30.300 0.025 0.000 1.205 3 R HN 0.363 nan 8.270 nan 0.000 0.503 4 A N 0.330 123.098 122.820 -0.087 0.000 1.873 4 A HA -0.008 4.311 4.320 -0.002 0.000 0.215 4 A C -0.041 177.267 177.584 -0.459 0.000 1.186 4 A CA 1.312 53.169 52.037 -0.300 0.000 0.616 4 A CB -0.280 18.508 19.000 -0.354 0.000 0.823 4 A HN 0.533 nan 8.150 nan 0.000 0.442 5 Y N -1.535 118.792 120.300 0.046 0.000 2.536 5 Y HA 0.377 4.926 4.550 -0.002 0.000 0.347 5 Y C 0.532 176.492 175.900 0.100 0.000 1.000 5 Y CA -1.082 57.056 58.100 0.064 0.000 1.051 5 Y CB 1.337 39.833 38.460 0.061 0.000 1.259 5 Y HN 0.094 nan 8.280 nan 0.000 0.468 6 D N 0.749 121.313 120.400 0.273 0.000 2.183 6 D HA 0.035 4.673 4.640 -0.002 0.000 0.205 6 D C -0.209 176.354 176.300 0.438 0.000 0.962 6 D CA 1.303 55.484 54.000 0.301 0.000 0.849 6 D CB 0.843 41.740 40.800 0.161 0.000 0.978 6 D HN 0.266 nan 8.370 nan 0.000 0.488 7 L N 0.849 122.274 121.223 0.336 0.000 2.455 7 L HA 0.325 4.664 4.340 -0.002 0.000 0.264 7 L C -1.597 175.383 176.870 0.184 0.000 0.968 7 L CA -0.581 54.468 54.840 0.348 0.000 0.827 7 L CB 2.955 45.230 42.059 0.360 0.000 1.317 7 L HN -0.360 nan 8.230 nan 0.000 0.407 8 V N 4.835 124.831 119.914 0.136 0.000 2.378 8 V HA 0.341 4.459 4.120 -0.002 0.000 0.288 8 V C -0.233 175.885 176.094 0.041 0.000 1.016 8 V CA -0.555 61.748 62.300 0.005 0.000 0.840 8 V CB 1.965 33.746 31.823 -0.070 0.000 0.994 8 V HN 0.431 nan 8.190 nan 0.000 0.431 9 V N 6.896 126.834 119.914 0.041 0.000 2.348 9 V HA 0.340 4.459 4.120 -0.002 0.000 0.270 9 V C -0.040 176.066 176.094 0.021 0.000 1.037 9 V CA -0.505 61.819 62.300 0.041 0.000 0.872 9 V CB 1.244 33.114 31.823 0.078 0.000 1.002 9 V HN 0.624 nan 8.190 nan 0.000 0.464 10 L N 5.475 126.701 121.223 0.006 0.000 2.385 10 L HA 0.671 5.010 4.340 -0.002 0.000 0.285 10 L C 0.844 177.724 176.870 0.017 0.000 1.125 10 L CA 0.790 55.632 54.840 0.004 0.000 0.890 10 L CB 0.293 42.353 42.059 0.002 0.000 1.251 10 L HN 0.953 nan 8.230 nan 0.000 0.445 11 G N 2.640 111.457 108.800 0.028 0.000 3.435 11 G HA2 0.188 4.147 3.960 -0.002 0.000 0.683 11 G HA3 0.188 4.147 3.960 -0.002 0.000 0.683 11 G C -0.243 174.688 174.900 0.051 0.000 1.189 11 G CA -0.558 44.566 45.100 0.039 0.000 1.069 11 G HN 0.750 nan 8.290 nan 0.000 0.508 12 A N 1.823 124.676 122.820 0.056 0.000 3.202 12 A HA 0.745 5.064 4.320 -0.002 0.000 0.258 12 A C 1.377 178.943 177.584 -0.030 0.000 1.572 12 A CA 1.096 53.157 52.037 0.041 0.000 1.241 12 A CB -0.330 18.704 19.000 0.056 0.000 1.127 12 A HN 1.979 nan 8.150 nan 0.000 0.648 13 G N -0.625 108.173 108.800 -0.003 0.000 2.543 13 G HA2 0.371 4.329 3.960 -0.002 0.000 0.267 13 G HA3 0.371 4.329 3.960 -0.002 0.000 0.267 13 G C 1.097 175.987 174.900 -0.017 0.000 1.406 13 G CA 0.441 45.536 45.100 -0.007 0.000 1.048 13 G HN 0.298 nan 8.290 nan 0.000 0.548 14 S N -0.357 115.346 115.700 0.005 0.000 2.353 14 S HA -0.127 4.342 4.470 -0.002 0.000 0.222 14 S C 2.447 177.062 174.600 0.025 0.000 1.035 14 S CA 1.747 59.955 58.200 0.014 0.000 1.025 14 S CB -0.649 62.564 63.200 0.022 0.000 0.902 14 S HN 0.768 nan 8.310 nan 0.000 0.440 15 G N 0.932 109.750 108.800 0.030 0.000 2.394 15 G HA2 0.081 4.040 3.960 -0.002 0.000 0.214 15 G HA3 0.081 4.040 3.960 -0.002 0.000 0.214 15 G C 1.458 176.384 174.900 0.043 0.000 1.176 15 G CA 0.785 45.908 45.100 0.039 0.000 0.786 15 G HN 0.554 nan 8.290 nan 0.000 0.533 16 G N 1.197 110.016 108.800 0.031 0.000 2.514 16 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 16 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 16 G C 1.801 176.747 174.900 0.077 0.000 1.198 16 G CA 0.887 46.012 45.100 0.041 0.000 0.780 16 G HN 0.394 nan 8.290 nan 0.000 0.565 17 L N 0.212 121.466 121.223 0.051 0.000 2.131 17 L HA -0.037 4.302 4.340 -0.002 0.000 0.210 17 L C 2.772 179.711 176.870 0.116 0.000 1.092 17 L CA 1.296 56.172 54.840 0.059 0.000 0.759 17 L CB -0.271 41.744 42.059 -0.073 0.000 0.903 17 L HN 0.296 nan 8.230 nan 0.000 0.435 18 E N 0.674 120.936 120.200 0.103 0.000 2.051 18 E HA -0.225 4.124 4.350 -0.002 0.000 0.192 18 E C 2.128 178.857 176.600 0.215 0.000 0.991 18 E CA 1.728 58.212 56.400 0.140 0.000 0.799 18 E CB -0.109 29.654 29.700 0.105 0.000 0.748 18 E HN 0.362 nan 8.360 nan 0.000 0.449 19 A N 0.210 123.156 122.820 0.210 0.000 1.898 19 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 19 A C 2.468 180.208 177.584 0.260 0.000 1.181 19 A CA 1.689 53.899 52.037 0.288 0.000 0.620 19 A CB -1.357 17.837 19.000 0.323 0.000 0.819 19 A HN 0.420 nan 8.150 nan 0.000 0.442 20 G N -0.933 107.997 108.800 0.217 0.000 2.514 20 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.217 20 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.217 20 G C 1.536 176.535 174.900 0.165 0.000 1.198 20 G CA 1.065 46.279 45.100 0.189 0.000 0.780 20 G HN 0.672 nan 8.290 nan 0.000 0.565 21 W N 1.764 123.066 121.300 0.003 0.000 2.335 21 W HA -0.144 4.515 4.660 -0.002 0.000 0.311 21 W C 2.145 178.671 176.519 0.012 0.000 1.213 21 W CA 1.610 58.939 57.345 -0.025 0.000 1.274 21 W CB -0.449 28.994 29.460 -0.029 0.000 1.148 21 W HN 0.166 nan 8.180 nan 0.000 0.498 22 N N 0.885 119.732 118.700 0.245 0.000 2.069 22 N HA -0.160 4.578 4.740 -0.002 0.000 0.191 22 N C 1.961 177.526 175.510 0.092 0.000 1.031 22 N CA 2.586 55.739 53.050 0.172 0.000 0.852 22 N CB -1.111 37.529 38.487 0.255 0.000 1.018 22 N HN 0.205 nan 8.380 nan 0.000 0.423 23 A N 0.520 123.364 122.820 0.040 0.000 1.902 23 A HA 0.052 4.371 4.320 -0.002 0.000 0.217 23 A C 2.275 179.754 177.584 -0.175 0.000 1.181 23 A CA 1.964 53.916 52.037 -0.142 0.000 0.623 23 A CB -0.778 18.027 19.000 -0.325 0.000 0.818 23 A HN 0.330 nan 8.150 nan 0.000 0.443 24 A N -1.054 121.662 122.820 -0.174 0.000 1.970 24 A HA 0.204 4.523 4.320 -0.002 0.000 0.216 24 A C 2.116 179.527 177.584 -0.288 0.000 1.170 24 A CA 1.637 53.552 52.037 -0.203 0.000 0.645 24 A CB -0.411 18.489 19.000 -0.167 0.000 0.816 24 A HN 0.342 nan 8.150 nan 0.000 0.447 25 V N -0.446 119.205 119.914 -0.439 0.000 2.490 25 V HA -0.080 4.039 4.120 -0.002 0.000 0.238 25 V C 2.449 178.352 176.094 -0.320 0.000 1.056 25 V CA 1.938 63.924 62.300 -0.522 0.000 1.075 25 V CB -0.926 30.277 31.823 -1.033 0.000 0.746 25 V HN 0.653 nan 8.190 nan 0.000 0.479 26 T N -2.664 111.728 114.554 -0.270 0.000 3.194 26 T HA 0.045 4.394 4.350 -0.002 0.000 0.251 26 T C 0.922 175.317 174.700 -0.508 0.000 1.132 26 T CA 0.924 62.849 62.100 -0.290 0.000 1.028 26 T CB -0.289 68.445 68.868 -0.224 0.000 0.976 26 T HN 0.652 nan 8.240 nan 0.000 0.535 27 H N 0.229 119.218 119.070 -0.135 0.000 3.787 27 H HA 0.364 4.919 4.556 -0.002 0.000 0.262 27 H C -0.299 174.950 175.328 -0.132 0.000 1.181 27 H CA -0.870 55.109 56.048 -0.115 0.000 1.159 27 H CB 0.552 30.241 29.762 -0.123 0.000 1.563 27 H HN 0.177 nan 8.280 nan 0.000 0.699 28 K N 1.343 121.700 120.400 -0.073 0.000 3.974 28 K HA -0.197 4.122 4.320 -0.002 0.000 0.280 28 K C -0.896 175.655 176.600 -0.082 0.000 0.949 28 K CA 0.345 56.580 56.287 -0.088 0.000 0.817 28 K CB -0.827 31.633 32.500 -0.068 0.000 1.535 28 K HN 0.078 nan 8.250 nan 0.000 0.444 29 K N 1.181 121.502 120.400 -0.132 0.000 2.281 29 K HA 0.337 4.655 4.320 -0.002 0.000 0.242 29 K C -0.586 175.971 176.600 -0.072 0.000 0.971 29 K CA -0.877 55.316 56.287 -0.157 0.000 0.834 29 K CB 1.114 33.366 32.500 -0.413 0.000 1.181 29 K HN 0.084 nan 8.250 nan 0.000 0.435 30 K N 1.257 121.657 120.400 0.000 0.000 2.262 30 K HA 0.269 4.587 4.320 -0.002 0.000 0.288 30 K C -0.820 175.911 176.600 0.218 0.000 1.090 30 K CA -0.405 55.952 56.287 0.116 0.000 0.918 30 K CB 0.455 33.014 32.500 0.098 0.000 1.139 30 K HN 0.106 nan 8.250 nan 0.000 0.462 31 V N 2.288 122.322 119.914 0.200 0.000 2.417 31 V HA 0.533 4.652 4.120 -0.002 0.000 0.291 31 V C -0.215 175.998 176.094 0.198 0.000 1.024 31 V CA -1.012 61.391 62.300 0.173 0.000 0.861 31 V CB 1.549 33.434 31.823 0.103 0.000 0.985 31 V HN 0.795 nan 8.190 nan 0.000 0.436 32 A N 4.800 127.624 122.820 0.007 0.000 2.303 32 A HA 0.832 5.150 4.320 -0.002 0.000 0.320 32 A C -0.724 176.892 177.584 0.054 0.000 1.192 32 A CA -0.504 51.474 52.037 -0.100 0.000 0.821 32 A CB 1.255 19.705 19.000 -0.917 0.000 1.188 32 A HN 0.676 nan 8.150 nan 0.000 0.492 33 V N 3.424 123.474 119.914 0.228 0.000 2.417 33 V HA 0.439 4.557 4.120 -0.002 0.000 0.291 33 V C -0.208 175.951 176.094 0.109 0.000 1.024 33 V CA -0.538 61.886 62.300 0.207 0.000 0.861 33 V CB 1.428 33.499 31.823 0.413 0.000 0.985 33 V HN 0.628 nan 8.190 nan 0.000 0.436 34 V N 4.072 124.005 119.914 0.032 0.000 2.435 34 V HA 0.633 4.752 4.120 -0.002 0.000 0.290 34 V C -0.351 175.737 176.094 -0.009 0.000 1.030 34 V CA -0.274 61.989 62.300 -0.062 0.000 0.881 34 V CB 1.660 33.425 31.823 -0.096 0.000 0.983 34 V HN 0.957 nan 8.190 nan 0.000 0.445 35 D N 2.108 122.487 120.400 -0.036 0.000 2.599 35 D HA 0.339 4.978 4.640 -0.002 0.000 0.252 35 D C 0.555 176.780 176.300 -0.125 0.000 1.232 35 D CA -0.466 53.546 54.000 0.019 0.000 0.819 35 D CB 3.040 43.963 40.800 0.203 0.000 1.401 35 D HN 0.156 nan 8.370 nan 0.000 0.429 36 V N 0.717 120.501 119.914 -0.218 0.000 2.295 36 V HA -0.138 3.981 4.120 -0.002 0.000 0.246 36 V C 0.925 176.886 176.094 -0.221 0.000 1.049 36 V CA 1.750 63.777 62.300 -0.455 0.000 1.024 36 V CB -0.479 31.081 31.823 -0.439 0.000 0.648 36 V HN 0.600 nan 8.190 nan 0.000 0.447 37 Q N -2.636 117.147 119.800 -0.028 0.000 2.648 37 Q HA 0.730 5.069 4.340 -0.002 0.000 0.300 37 Q C 0.119 176.175 176.000 0.093 0.000 0.954 37 Q CA -0.091 55.734 55.803 0.038 0.000 0.757 37 Q CB 1.793 30.515 28.738 -0.026 0.000 1.482 37 Q HN -0.075 nan 8.270 nan 0.000 0.437 38 A N 0.463 123.311 122.820 0.047 0.000 1.901 38 A HA 0.193 4.511 4.320 -0.002 0.000 0.210 38 A C 0.916 178.465 177.584 -0.058 0.000 1.208 38 A CA 1.598 53.589 52.037 -0.076 0.000 0.644 38 A CB -0.177 18.801 19.000 -0.038 0.000 0.863 38 A HN 0.796 nan 8.150 nan 0.000 0.454 39 T N -1.670 112.870 114.554 -0.025 0.000 2.912 39 T HA 0.516 4.865 4.350 -0.002 0.000 0.288 39 T C -0.106 174.586 174.700 -0.014 0.000 1.030 39 T CA -0.220 61.882 62.100 0.004 0.000 1.020 39 T CB 0.802 69.650 68.868 -0.033 0.000 1.056 39 T HN 0.604 nan 8.240 nan 0.000 0.480 40 H N -0.116 118.973 119.070 0.032 0.000 2.998 40 H HA 0.506 5.060 4.556 -0.002 0.000 0.353 40 H C 0.370 175.705 175.328 0.012 0.000 1.099 40 H CA 0.088 56.179 56.048 0.071 0.000 1.393 40 H CB -0.041 29.806 29.762 0.142 0.000 1.343 40 H HN 1.135 nan 8.280 nan 0.000 0.609 41 G N 2.289 111.019 108.800 -0.117 0.000 2.498 41 G HA2 0.225 4.183 3.960 -0.002 0.000 0.301 41 G HA3 0.225 4.183 3.960 -0.002 0.000 0.301 41 G C -2.765 171.788 174.900 -0.579 0.000 1.577 41 G CA -1.145 43.708 45.100 -0.412 0.000 0.868 41 G HN 0.423 nan 8.290 nan 0.000 0.599 42 P HA 0.036 nan 4.420 nan 0.000 0.222 42 P C -1.293 175.450 177.300 -0.930 0.000 1.147 42 P CA 0.753 63.289 63.100 -0.940 0.000 0.790 42 P CB -0.155 31.224 31.700 -0.535 0.000 0.780 43 P HA -0.055 nan 4.420 nan 0.000 0.212 43 P C -0.128 176.950 177.300 -0.369 0.000 1.180 43 P CA 1.232 64.117 63.100 -0.357 0.000 0.902 43 P CB -0.232 31.355 31.700 -0.189 0.000 0.778 44 L N -2.261 118.813 121.223 -0.247 0.000 2.316 44 L HA 0.382 4.721 4.340 -0.002 0.000 0.280 44 L C 0.778 177.643 176.870 -0.008 0.000 1.006 44 L CA -0.272 54.552 54.840 -0.027 0.000 0.836 44 L CB 0.328 42.443 42.059 0.093 0.000 1.221 44 L HN -0.190 nan 8.230 nan 0.000 0.418 45 F N 1.251 121.361 119.950 0.267 0.000 2.060 45 F HA 0.028 4.553 4.527 -0.002 0.000 0.295 45 F C 1.934 177.866 175.800 0.220 0.000 1.120 45 F CA 1.181 59.325 58.000 0.239 0.000 1.205 45 F CB -0.214 38.959 39.000 0.287 0.000 0.986 45 F HN 0.600 nan 8.300 nan 0.000 0.470 46 A N 0.034 123.121 122.820 0.445 0.000 2.448 46 A HA 0.568 4.886 4.320 -0.002 0.000 0.239 46 A C 0.312 177.999 177.584 0.172 0.000 1.080 46 A CA 0.340 52.547 52.037 0.283 0.000 0.779 46 A CB -0.240 18.935 19.000 0.292 0.000 1.026 46 A HN 0.448 nan 8.150 nan 0.000 0.499 47 A N -0.146 122.743 122.820 0.115 0.000 3.136 47 A HA 0.617 4.936 4.320 -0.002 0.000 0.299 47 A C -0.874 176.712 177.584 0.003 0.000 1.197 47 A CA -0.550 51.521 52.037 0.057 0.000 0.640 47 A CB -0.152 18.888 19.000 0.067 0.000 1.440 47 A HN 1.504 nan 8.150 nan 0.000 0.614 48 L N 1.174 122.358 121.223 -0.065 0.000 2.565 48 L HA 0.472 4.810 4.340 -0.002 0.000 0.275 48 L C 1.116 177.876 176.870 -0.183 0.000 1.137 48 L CA 2.296 57.026 54.840 -0.183 0.000 0.915 48 L CB -0.159 41.706 42.059 -0.324 0.000 1.232 48 L HN 1.671 nan 8.230 nan 0.000 0.473 49 G N 1.988 110.627 108.800 -0.268 0.000 2.296 49 G HA2 0.148 4.107 3.960 -0.002 0.000 0.188 49 G HA3 0.148 4.107 3.960 -0.002 0.000 0.188 49 G C 0.755 175.611 174.900 -0.074 0.000 1.000 49 G CA -0.162 44.796 45.100 -0.236 0.000 0.672 49 G HN 1.625 nan 8.290 nan 0.000 0.483 50 G N -1.076 107.707 108.800 -0.029 0.000 2.796 50 G HA2 0.074 4.032 3.960 -0.002 0.000 0.226 50 G HA3 0.074 4.032 3.960 -0.002 0.000 0.226 50 G C 0.862 175.794 174.900 0.054 0.000 1.381 50 G CA 0.604 45.721 45.100 0.028 0.000 0.867 50 G HN 1.202 nan 8.290 nan 0.000 0.552 51 T N -0.253 114.351 114.554 0.083 0.000 2.635 51 T HA -0.312 4.037 4.350 -0.002 0.000 0.267 51 T C 2.674 177.392 174.700 0.028 0.000 1.040 51 T CA 3.325 65.474 62.100 0.082 0.000 1.156 51 T CB -0.842 68.087 68.868 0.101 0.000 0.863 51 T HN 1.573 nan 8.240 nan 0.000 0.430 52 C N 1.247 120.562 119.300 0.025 0.000 2.336 52 C HA -0.168 4.291 4.460 -0.002 0.000 0.272 52 C C 2.677 177.649 174.990 -0.029 0.000 1.160 52 C CA 1.465 60.486 59.018 0.004 0.000 1.783 52 C CB -1.331 26.416 27.740 0.013 0.000 2.050 52 C HN 0.417 nan 8.230 nan 0.000 0.443 53 V N 1.613 121.518 119.914 -0.015 0.000 2.407 53 V HA -0.090 4.028 4.120 -0.002 0.000 0.245 53 V C 2.442 178.483 176.094 -0.088 0.000 1.041 53 V CA 2.309 64.594 62.300 -0.024 0.000 1.040 53 V CB -0.684 31.176 31.823 0.062 0.000 0.671 53 V HN 0.606 nan 8.190 nan 0.000 0.455 54 N N 0.720 119.385 118.700 -0.059 0.000 2.258 54 N HA -0.024 4.714 4.740 -0.002 0.000 0.183 54 N C 1.150 176.521 175.510 -0.231 0.000 1.029 54 N CA 1.867 54.878 53.050 -0.065 0.000 0.857 54 N CB 0.334 38.876 38.487 0.092 0.000 1.008 54 N HN 0.508 nan 8.380 nan 0.000 0.433 55 V N -2.394 117.405 119.914 -0.191 0.000 2.838 55 V HA 0.684 4.803 4.120 -0.002 0.000 0.363 55 V C 0.436 176.441 176.094 -0.147 0.000 1.324 55 V CA -0.431 61.647 62.300 -0.370 0.000 1.220 55 V CB 0.486 32.347 31.823 0.063 0.000 1.328 55 V HN 0.188 nan 8.190 nan 0.000 0.595 56 G N -0.153 108.548 108.800 -0.164 0.000 3.310 56 G HA2 0.245 4.203 3.960 -0.002 0.000 0.174 56 G HA3 0.245 4.203 3.960 -0.002 0.000 0.174 56 G C 0.906 175.819 174.900 0.023 0.000 1.097 56 G CA 0.561 45.682 45.100 0.036 0.000 0.795 56 G HN 0.307 nan 8.290 nan 0.000 0.670 57 C N 0.037 119.335 119.300 -0.002 0.000 2.398 57 C HA -0.011 4.448 4.460 -0.002 0.000 0.276 57 C C 2.846 177.763 174.990 -0.122 0.000 1.222 57 C CA 0.900 59.890 59.018 -0.047 0.000 1.746 57 C CB -1.514 26.200 27.740 -0.042 0.000 2.039 57 C HN 0.261 nan 8.230 nan 0.000 0.470 58 V N 3.143 122.980 119.914 -0.129 0.000 2.220 58 V HA -0.171 3.948 4.120 -0.002 0.000 0.246 58 V C 0.404 176.385 176.094 -0.189 0.000 1.049 58 V CA 2.875 65.080 62.300 -0.158 0.000 1.003 58 V CB -1.992 29.748 31.823 -0.139 0.000 0.634 58 V HN 0.404 nan 8.190 nan 0.000 0.444 59 P HA -0.167 nan 4.420 nan 0.000 0.219 59 P C 1.613 178.872 177.300 -0.069 0.000 1.150 59 P CA 1.390 64.342 63.100 -0.247 0.000 0.814 59 P CB -0.114 31.258 31.700 -0.546 0.000 0.787 60 K N 1.355 121.775 120.400 0.033 0.000 2.009 60 K HA -0.201 4.118 4.320 -0.002 0.000 0.210 60 K C 2.130 178.614 176.600 -0.193 0.000 1.049 60 K CA 1.921 58.204 56.287 -0.006 0.000 0.929 60 K CB -0.600 31.937 32.500 0.062 0.000 0.714 60 K HN -0.116 nan 8.250 nan 0.000 0.440 61 K N 1.005 121.258 120.400 -0.245 0.000 2.063 61 K HA -0.054 4.265 4.320 -0.002 0.000 0.208 61 K C 2.277 178.744 176.600 -0.221 0.000 1.048 61 K CA 1.209 57.299 56.287 -0.329 0.000 0.928 61 K CB -0.317 31.936 32.500 -0.411 0.000 0.713 61 K HN 0.205 nan 8.250 nan 0.000 0.442 62 L N -0.292 120.821 121.223 -0.184 0.000 2.046 62 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 62 L C 2.493 179.282 176.870 -0.134 0.000 1.077 62 L CA 1.552 56.305 54.840 -0.145 0.000 0.747 62 L CB -0.344 41.621 42.059 -0.155 0.000 0.896 62 L HN 0.262 nan 8.230 nan 0.000 0.432 63 M N -1.372 118.116 119.600 -0.186 0.000 2.156 63 M HA -0.145 4.334 4.480 -0.002 0.000 0.264 63 M C 2.274 178.496 176.300 -0.129 0.000 1.067 63 M CA 1.119 56.283 55.300 -0.227 0.000 1.131 63 M CB -0.252 32.132 32.600 -0.360 0.000 1.368 63 M HN 0.001 nan 8.290 nan 0.000 0.416 64 V N 0.197 120.009 119.914 -0.170 0.000 2.392 64 V HA -0.265 3.854 4.120 -0.002 0.000 0.249 64 V C 2.267 178.326 176.094 -0.059 0.000 1.059 64 V CA 2.270 64.502 62.300 -0.113 0.000 1.051 64 V CB -1.034 30.716 31.823 -0.121 0.000 0.658 64 V HN 0.522 nan 8.190 nan 0.000 0.455 65 T N 0.090 114.599 114.554 -0.074 0.000 2.821 65 T HA -0.093 4.256 4.350 -0.002 0.000 0.267 65 T C 1.890 176.586 174.700 -0.006 0.000 1.046 65 T CA 1.408 63.456 62.100 -0.087 0.000 1.139 65 T CB -0.536 68.290 68.868 -0.070 0.000 0.871 65 T HN 0.616 nan 8.240 nan 0.000 0.454 66 G N 1.066 109.967 108.800 0.170 0.000 2.402 66 G HA2 0.020 3.979 3.960 -0.002 0.000 0.216 66 G HA3 0.020 3.979 3.960 -0.002 0.000 0.216 66 G C 1.820 176.954 174.900 0.391 0.000 1.162 66 G CA 0.751 46.108 45.100 0.428 0.000 0.777 66 G HN 0.568 nan 8.290 nan 0.000 0.539 67 A N 0.199 123.208 122.820 0.314 0.000 1.930 67 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 67 A C 2.226 179.823 177.584 0.021 0.000 1.175 67 A CA 1.899 54.016 52.037 0.134 0.000 0.627 67 A CB -0.439 18.662 19.000 0.168 0.000 0.815 67 A HN 0.426 nan 8.150 nan 0.000 0.443 68 Q N -1.774 118.005 119.800 -0.034 0.000 2.368 68 Q HA -0.204 4.135 4.340 -0.002 0.000 0.210 68 Q C 1.373 177.277 176.000 -0.160 0.000 0.982 68 Q CA 1.506 57.236 55.803 -0.123 0.000 0.884 68 Q CB -0.294 28.320 28.738 -0.207 0.000 0.933 68 Q HN 0.812 nan 8.270 nan 0.000 0.460 69 Y N -0.601 119.674 120.300 -0.043 0.000 2.352 69 Y HA -0.202 4.346 4.550 -0.003 0.000 0.292 69 Y C 2.133 177.996 175.900 -0.061 0.000 1.136 69 Y CA 1.276 59.340 58.100 -0.060 0.000 1.227 69 Y CB -0.251 38.165 38.460 -0.073 0.000 0.991 69 Y HN 0.229 nan 8.280 nan 0.000 0.545 70 M N 0.094 119.730 119.600 0.060 0.000 2.082 70 M HA -0.294 4.184 4.480 -0.002 0.000 0.258 70 M C 1.345 177.668 176.300 0.039 0.000 1.069 70 M CA 2.226 57.537 55.300 0.019 0.000 1.102 70 M CB -0.163 32.426 32.600 -0.018 0.000 1.336 70 M HN 0.146 nan 8.290 nan 0.000 0.404 71 D N 0.557 120.979 120.400 0.036 0.000 2.084 71 D HA -0.146 4.493 4.640 -0.002 0.000 0.194 71 D C 2.025 178.362 176.300 0.063 0.000 0.990 71 D CA 1.486 55.520 54.000 0.056 0.000 0.826 71 D CB -0.566 40.264 40.800 0.051 0.000 0.971 71 D HN 0.411 nan 8.370 nan 0.000 0.453 72 L N 0.279 121.523 121.223 0.035 0.000 2.083 72 L HA -0.103 4.235 4.340 -0.002 0.000 0.209 72 L C 2.451 179.348 176.870 0.045 0.000 1.083 72 L CA 0.619 55.475 54.840 0.026 0.000 0.752 72 L CB -0.256 41.791 42.059 -0.020 0.000 0.899 72 L HN 0.018 nan 8.230 nan 0.000 0.433 73 I N -0.796 119.812 120.570 0.064 0.000 2.252 73 I HA -0.249 3.919 4.170 -0.002 0.000 0.245 73 I C 2.828 178.990 176.117 0.074 0.000 1.102 73 I CA 1.033 62.364 61.300 0.051 0.000 1.385 73 I CB -0.277 37.748 38.000 0.042 0.000 1.064 73 I HN 0.186 nan 8.210 nan 0.000 0.414 74 R N 1.112 121.659 120.500 0.078 0.000 2.075 74 R HA -0.169 4.170 4.340 -0.002 0.000 0.232 74 R C 2.069 178.445 176.300 0.126 0.000 1.126 74 R CA 1.550 57.704 56.100 0.091 0.000 0.963 74 R CB -0.047 30.302 30.300 0.080 0.000 0.858 74 R HN 0.366 nan 8.270 nan 0.000 0.435 75 E N -0.099 120.186 120.200 0.142 0.000 2.204 75 E HA -0.128 4.220 4.350 -0.002 0.000 0.194 75 E C 1.853 178.630 176.600 0.294 0.000 0.989 75 E CA 1.318 57.841 56.400 0.206 0.000 0.824 75 E CB 0.111 29.933 29.700 0.203 0.000 0.756 75 E HN 0.428 nan 8.360 nan 0.000 0.477 76 S N 0.072 115.910 115.700 0.229 0.000 2.423 76 S HA -0.095 4.373 4.470 -0.002 0.000 0.231 76 S C 2.154 177.019 174.600 0.442 0.000 1.014 76 S CA 0.830 59.215 58.200 0.309 0.000 0.965 76 S CB -0.590 62.666 63.200 0.094 0.000 0.785 76 S HN 0.318 nan 8.310 nan 0.000 0.495 77 G N 1.989 110.961 108.800 0.288 0.000 2.491 77 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.218 77 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.218 77 G C 1.484 176.487 174.900 0.172 0.000 1.180 77 G CA 0.753 45.982 45.100 0.215 0.000 0.774 77 G HN 0.688 nan 8.290 nan 0.000 0.562 78 G N -0.129 108.748 108.800 0.128 0.000 2.479 78 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.220 78 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.220 78 G C 1.283 176.085 174.900 -0.164 0.000 1.115 78 G CA 0.434 45.502 45.100 -0.053 0.000 0.757 78 G HN 0.411 nan 8.290 nan 0.000 0.560 79 F N 0.143 120.174 119.950 0.135 0.000 2.693 79 F HA 0.367 4.891 4.527 -0.004 0.000 0.303 79 F C 1.892 177.717 175.800 0.042 0.000 1.097 79 F CA 0.412 58.495 58.000 0.139 0.000 1.330 79 F CB 0.722 39.876 39.000 0.256 0.000 1.067 79 F HN 0.226 nan 8.300 nan 0.000 0.565 80 G N -1.015 107.863 108.800 0.130 0.000 2.159 80 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.227 80 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.227 80 G C -0.332 174.478 174.900 -0.150 0.000 0.986 80 G CA -0.752 44.312 45.100 -0.061 0.000 0.651 80 G HN 0.253 nan 8.290 nan 0.000 0.523 81 W N 1.594 122.951 121.300 0.095 0.000 2.332 81 W HA 0.649 5.309 4.660 -0.000 0.000 0.306 81 W C 0.415 176.968 176.519 0.055 0.000 1.149 81 W CA -0.524 56.864 57.345 0.070 0.000 1.271 81 W CB 0.705 30.210 29.460 0.075 0.000 1.243 81 W HN 0.149 nan 8.180 nan 0.000 0.459 82 E N 5.085 125.412 120.200 0.213 0.000 2.187 82 E HA 0.560 4.909 4.350 -0.002 0.000 0.268 82 E C 0.241 176.918 176.600 0.128 0.000 0.896 82 E CA -0.808 55.672 56.400 0.134 0.000 0.766 82 E CB 1.517 31.256 29.700 0.064 0.000 1.142 82 E HN 0.348 nan 8.360 nan 0.000 0.408 83 M N -0.532 119.131 119.600 0.105 0.000 3.331 83 M HA 0.360 4.838 4.480 -0.002 0.000 0.281 83 M C -1.581 174.754 176.300 0.058 0.000 1.338 83 M CA -1.029 54.319 55.300 0.080 0.000 0.827 83 M CB 0.662 33.312 32.600 0.084 0.000 1.674 83 M HN 0.263 nan 8.290 nan 0.000 0.477 84 D N 1.017 121.444 120.400 0.046 0.000 2.489 84 D HA 0.252 4.890 4.640 -0.002 0.000 0.237 84 D C 0.674 176.995 176.300 0.035 0.000 1.212 84 D CA -0.088 53.933 54.000 0.036 0.000 1.058 84 D CB 0.128 40.945 40.800 0.029 0.000 1.098 84 D HN 0.676 nan 8.370 nan 0.000 0.509 85 R N 0.910 121.433 120.500 0.039 0.000 2.275 85 R HA -0.022 4.317 4.340 -0.002 0.000 0.199 85 R C 0.195 176.514 176.300 0.030 0.000 0.989 85 R CA 0.043 56.166 56.100 0.037 0.000 1.016 85 R CB 0.137 30.465 30.300 0.047 0.000 0.918 85 R HN 0.234 nan 8.270 nan 0.000 0.473 86 E N 1.643 121.859 120.200 0.028 0.000 2.383 86 E HA -0.055 4.293 4.350 -0.002 0.000 0.257 86 E C -0.188 176.425 176.600 0.023 0.000 1.079 86 E CA 0.876 57.290 56.400 0.024 0.000 0.934 86 E CB 0.640 30.353 29.700 0.022 0.000 0.978 86 E HN 0.457 nan 8.360 nan 0.000 0.462 87 S N 2.080 117.794 115.700 0.023 0.000 3.486 87 S HA -0.229 4.240 4.470 -0.002 0.000 0.371 87 S C 0.364 174.977 174.600 0.022 0.000 1.001 87 S CA 0.123 58.337 58.200 0.023 0.000 1.164 87 S CB -1.276 61.938 63.200 0.023 0.000 0.911 87 S HN 0.467 nan 8.310 nan 0.000 0.472 88 L N 1.327 122.561 121.223 0.020 0.000 2.418 88 L HA 0.436 4.774 4.340 -0.002 0.000 0.274 88 L C 0.410 177.285 176.870 0.008 0.000 1.135 88 L CA 0.264 55.113 54.840 0.015 0.000 0.870 88 L CB 0.266 42.333 42.059 0.013 0.000 1.154 88 L HN 0.801 nan 8.230 nan 0.000 0.462 89 C N 6.180 125.487 119.300 0.012 0.000 2.614 89 C HA 0.677 5.135 4.460 -0.002 0.000 0.320 89 C C -1.613 173.382 174.990 0.009 0.000 1.200 89 C CA -0.922 58.103 59.018 0.012 0.000 1.700 89 C CB 1.823 29.584 27.740 0.036 0.000 2.275 89 C HN 0.742 nan 8.230 nan 0.000 0.492 90 P HA 0.266 nan 4.420 nan 0.000 0.280 90 P C -1.239 176.161 177.300 0.165 0.000 1.272 90 P CA -0.356 62.745 63.100 0.002 0.000 0.819 90 P CB 0.586 32.128 31.700 -0.264 0.000 1.122 91 N N 0.994 119.822 118.700 0.214 0.000 2.527 91 N HA 0.021 4.760 4.740 -0.002 0.000 0.236 91 N C 0.807 176.528 175.510 0.351 0.000 0.999 91 N CA -0.498 52.698 53.050 0.243 0.000 0.935 91 N CB 0.081 38.650 38.487 0.137 0.000 1.132 91 N HN 0.586 nan 8.380 nan 0.000 0.511 92 W N 5.265 126.689 121.300 0.206 0.000 2.388 92 W HA -0.086 4.573 4.660 -0.002 0.000 0.294 92 W C 0.699 177.231 176.519 0.022 0.000 1.212 92 W CA 0.985 58.390 57.345 0.101 0.000 1.271 92 W CB 0.348 29.874 29.460 0.110 0.000 1.126 92 W HN 0.516 nan 8.180 nan 0.000 0.535 93 K N -0.249 120.263 120.400 0.187 0.000 2.097 93 K HA -0.146 4.173 4.320 -0.002 0.000 0.205 93 K C 1.972 178.551 176.600 -0.035 0.000 1.050 93 K CA 2.204 58.538 56.287 0.078 0.000 0.938 93 K CB -0.790 31.798 32.500 0.146 0.000 0.718 93 K HN 0.156 nan 8.250 nan 0.000 0.442 94 T N -0.419 114.129 114.554 -0.009 0.000 3.088 94 T HA -0.001 4.348 4.350 -0.002 0.000 0.259 94 T C 1.806 176.449 174.700 -0.096 0.000 1.122 94 T CA 0.233 62.314 62.100 -0.032 0.000 1.095 94 T CB -0.017 68.853 68.868 0.004 0.000 0.930 94 T HN 0.045 nan 8.240 nan 0.000 0.508 95 L N 0.786 121.899 121.223 -0.183 0.000 2.034 95 L HA 0.206 4.545 4.340 -0.002 0.000 0.203 95 L C 2.246 178.880 176.870 -0.392 0.000 1.074 95 L CA 1.311 55.964 54.840 -0.311 0.000 0.748 95 L CB -0.543 41.184 42.059 -0.552 0.000 0.905 95 L HN 0.084 nan 8.230 nan 0.000 0.439 96 I N 0.653 120.898 120.570 -0.543 0.000 2.264 96 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 96 I C 2.738 178.735 176.117 -0.199 0.000 1.111 96 I CA 1.493 62.536 61.300 -0.428 0.000 1.382 96 I CB -2.022 35.713 38.000 -0.442 0.000 1.060 96 I HN 0.418 nan 8.210 nan 0.000 0.418 97 A N 1.106 123.842 122.820 -0.139 0.000 1.865 97 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 97 A C 2.597 180.139 177.584 -0.069 0.000 1.191 97 A CA 2.481 54.483 52.037 -0.060 0.000 0.623 97 A CB -0.957 18.021 19.000 -0.036 0.000 0.826 97 A HN 0.425 nan 8.150 nan 0.000 0.444 98 A N -0.634 122.127 122.820 -0.099 0.000 1.933 98 A HA -0.149 4.169 4.320 -0.002 0.000 0.218 98 A C 2.176 179.689 177.584 -0.118 0.000 1.175 98 A CA 1.983 53.964 52.037 -0.094 0.000 0.628 98 A CB -0.427 18.517 19.000 -0.093 0.000 0.814 98 A HN 0.438 nan 8.150 nan 0.000 0.444 99 K N 0.251 120.550 120.400 -0.167 0.000 2.026 99 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 99 K C 1.523 178.001 176.600 -0.202 0.000 1.048 99 K CA 1.792 57.957 56.287 -0.203 0.000 0.929 99 K CB -0.471 31.870 32.500 -0.265 0.000 0.713 99 K HN 0.434 nan 8.250 nan 0.000 0.439 100 N N 1.405 120.019 118.700 -0.145 0.000 2.166 100 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 100 N C 1.746 177.241 175.510 -0.025 0.000 1.019 100 N CA 0.967 53.971 53.050 -0.076 0.000 0.856 100 N CB -0.160 38.424 38.487 0.161 0.000 0.993 100 N HN 0.305 nan 8.380 nan 0.000 0.426 101 K N 0.731 121.115 120.400 -0.026 0.000 2.211 101 K HA -0.014 4.305 4.320 -0.002 0.000 0.203 101 K C 1.647 178.221 176.600 -0.045 0.000 1.050 101 K CA 0.573 56.852 56.287 -0.014 0.000 0.945 101 K CB 0.251 32.738 32.500 -0.022 0.000 0.732 101 K HN -0.055 nan 8.250 nan 0.000 0.451 102 V N 0.109 119.969 119.914 -0.089 0.000 2.446 102 V HA -0.158 3.961 4.120 -0.002 0.000 0.244 102 V C 2.163 178.184 176.094 -0.122 0.000 1.039 102 V CA 1.022 63.260 62.300 -0.104 0.000 1.045 102 V CB 0.158 31.909 31.823 -0.119 0.000 0.681 102 V HN 0.068 nan 8.190 nan 0.000 0.459 103 V N 0.894 120.693 119.914 -0.192 0.000 2.343 103 V HA -0.264 3.854 4.120 -0.002 0.000 0.247 103 V C 2.384 178.423 176.094 -0.092 0.000 1.051 103 V CA 2.344 64.502 62.300 -0.237 0.000 1.036 103 V CB -0.874 30.635 31.823 -0.523 0.000 0.654 103 V HN 0.636 nan 8.190 nan 0.000 0.451 104 N N -0.225 118.475 118.700 -0.001 0.000 2.223 104 N HA -0.165 4.573 4.740 -0.002 0.000 0.185 104 N C 2.099 177.639 175.510 0.051 0.000 1.016 104 N CA 1.593 54.733 53.050 0.151 0.000 0.863 104 N CB 0.040 38.655 38.487 0.212 0.000 0.983 104 N HN 0.422 nan 8.380 nan 0.000 0.429 105 S N 0.449 116.147 115.700 -0.003 0.000 2.382 105 S HA 0.026 4.495 4.470 -0.002 0.000 0.228 105 S C 2.039 176.602 174.600 -0.062 0.000 1.027 105 S CA 0.565 58.745 58.200 -0.034 0.000 0.991 105 S CB -0.058 63.110 63.200 -0.052 0.000 0.823 105 S HN 0.315 nan 8.310 nan 0.000 0.469 106 I N 1.388 121.916 120.570 -0.070 0.000 2.286 106 I HA -0.146 4.023 4.170 -0.002 0.000 0.245 106 I C 2.067 178.168 176.117 -0.027 0.000 1.104 106 I CA 1.112 62.343 61.300 -0.115 0.000 1.397 106 I CB -0.587 37.360 38.000 -0.088 0.000 1.072 106 I HN 0.322 nan 8.210 nan 0.000 0.417 107 N N 0.565 119.310 118.700 0.076 0.000 2.104 107 N HA -0.252 4.487 4.740 -0.002 0.000 0.190 107 N C 1.813 177.373 175.510 0.083 0.000 1.024 107 N CA 1.217 54.347 53.050 0.133 0.000 0.853 107 N CB -0.054 38.506 38.487 0.122 0.000 1.008 107 N HN 0.227 nan 8.380 nan 0.000 0.424 108 E N 0.394 120.611 120.200 0.029 0.000 2.107 108 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 108 E C 1.828 178.424 176.600 -0.006 0.000 0.982 108 E CA 1.055 57.462 56.400 0.011 0.000 0.809 108 E CB -0.054 29.646 29.700 -0.000 0.000 0.756 108 E HN 0.393 nan 8.360 nan 0.000 0.459 109 S N -1.026 114.633 115.700 -0.070 0.000 2.481 109 S HA -0.095 4.374 4.470 -0.002 0.000 0.231 109 S C 1.653 176.178 174.600 -0.125 0.000 0.996 109 S CA 0.384 58.507 58.200 -0.129 0.000 0.942 109 S CB -0.417 62.649 63.200 -0.222 0.000 0.768 109 S HN 0.224 nan 8.310 nan 0.000 0.520 110 Y N 2.132 122.416 120.300 -0.027 0.000 2.395 110 Y HA 0.268 4.816 4.550 -0.002 0.000 0.293 110 Y C 2.359 178.310 175.900 0.085 0.000 1.123 110 Y CA 0.109 58.209 58.100 -0.000 0.000 1.227 110 Y CB -0.226 38.230 38.460 -0.008 0.000 1.012 110 Y HN 0.234 nan 8.280 nan 0.000 0.552 111 K N -0.161 120.347 120.400 0.181 0.000 2.002 111 K HA -0.148 4.170 4.320 -0.002 0.000 0.209 111 K C 2.218 178.917 176.600 0.165 0.000 1.048 111 K CA 1.843 58.209 56.287 0.132 0.000 0.930 111 K CB -0.385 32.144 32.500 0.048 0.000 0.714 111 K HN 0.316 nan 8.250 nan 0.000 0.438 112 S N 1.155 116.916 115.700 0.102 0.000 2.447 112 S HA -0.141 4.328 4.470 -0.002 0.000 0.233 112 S C 1.966 176.626 174.600 0.100 0.000 1.006 112 S CA 0.828 59.078 58.200 0.084 0.000 0.957 112 S CB -0.222 63.001 63.200 0.038 0.000 0.773 112 S HN 0.246 nan 8.310 nan 0.000 0.507 113 M N 0.126 119.789 119.600 0.106 0.000 2.117 113 M HA -0.003 4.475 4.480 -0.002 0.000 0.262 113 M C 1.421 177.767 176.300 0.076 0.000 1.065 113 M CA 1.625 56.980 55.300 0.091 0.000 1.114 113 M CB -0.270 32.365 32.600 0.060 0.000 1.361 113 M HN 0.354 nan 8.290 nan 0.000 0.408 114 F N 0.281 120.308 119.950 0.129 0.000 2.325 114 F HA -0.008 4.518 4.527 -0.002 0.000 0.299 114 F C 2.515 178.367 175.800 0.087 0.000 1.090 114 F CA 1.310 59.378 58.000 0.114 0.000 1.392 114 F CB -0.569 38.489 39.000 0.096 0.000 1.053 114 F HN 0.231 nan 8.300 nan 0.000 0.521 115 A N -0.996 121.966 122.820 0.238 0.000 2.067 115 A HA -0.063 4.255 4.320 -0.002 0.000 0.217 115 A C 1.715 179.362 177.584 0.105 0.000 1.156 115 A CA 1.520 53.647 52.037 0.149 0.000 0.683 115 A CB -0.318 18.749 19.000 0.112 0.000 0.808 115 A HN 0.208 nan 8.150 nan 0.000 0.455 116 D N -1.005 119.454 120.400 0.099 0.000 2.380 116 D HA 0.062 4.701 4.640 -0.002 0.000 0.212 116 D C -0.035 176.296 176.300 0.051 0.000 1.021 116 D CA 0.685 54.727 54.000 0.070 0.000 0.884 116 D CB 0.158 41.000 40.800 0.070 0.000 1.001 116 D HN 0.178 nan 8.370 nan 0.000 0.506 117 T N 1.784 116.369 114.554 0.051 0.000 2.728 117 T HA 0.249 4.597 4.350 -0.002 0.000 0.296 117 T C 0.090 174.785 174.700 -0.009 0.000 0.940 117 T CA -0.253 61.832 62.100 -0.025 0.000 1.013 117 T CB 1.459 70.275 68.868 -0.086 0.000 0.912 117 T HN -0.100 nan 8.240 nan 0.000 0.484 118 E N 1.353 121.534 120.200 -0.032 0.000 2.259 118 E HA 0.497 4.846 4.350 -0.002 0.000 0.281 118 E C 1.192 177.779 176.600 -0.022 0.000 1.027 118 E CA 0.250 56.647 56.400 -0.005 0.000 0.838 118 E CB 1.016 30.711 29.700 -0.009 0.000 1.066 118 E HN 0.864 nan 8.360 nan 0.000 0.401 119 G N 2.871 111.689 108.800 0.030 0.000 2.349 119 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.213 119 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.213 119 G C 0.050 175.016 174.900 0.109 0.000 1.044 119 G CA -0.584 44.540 45.100 0.040 0.000 0.633 119 G HN 0.431 nan 8.290 nan 0.000 0.506 120 L N 2.309 123.595 121.223 0.106 0.000 2.326 120 L HA 0.617 4.956 4.340 -0.002 0.000 0.278 120 L C 0.421 177.528 176.870 0.395 0.000 1.092 120 L CA 0.165 55.141 54.840 0.227 0.000 0.810 120 L CB 1.590 43.686 42.059 0.063 0.000 1.153 120 L HN 0.563 nan 8.230 nan 0.000 0.439 121 S N 2.697 118.688 115.700 0.486 0.000 2.572 121 S HA 0.453 4.921 4.470 -0.002 0.000 0.274 121 S C -0.946 173.625 174.600 -0.049 0.000 1.150 121 S CA -0.781 57.575 58.200 0.260 0.000 0.944 121 S CB 1.565 64.876 63.200 0.185 0.000 1.071 121 S HN 0.356 nan 8.310 nan 0.000 0.479 122 F N 3.856 123.373 119.950 -0.720 0.000 2.394 122 F HA 0.525 5.050 4.527 -0.002 0.000 0.340 122 F C -0.160 175.175 175.800 -0.776 0.000 1.105 122 F CA -0.446 56.959 58.000 -0.993 0.000 1.124 122 F CB 0.705 38.884 39.000 -1.368 0.000 1.145 122 F HN 0.725 nan 8.300 nan 0.000 0.505 123 H N 7.763 126.213 119.070 -1.033 0.000 2.860 123 H HA 0.226 4.780 4.556 -0.002 0.000 0.312 123 H C -0.552 174.165 175.328 -1.019 0.000 0.995 123 H CA -0.652 54.902 56.048 -0.825 0.000 1.311 123 H CB 1.649 31.150 29.762 -0.434 0.000 1.478 123 H HN 0.686 nan 8.280 nan 0.000 0.508 124 M N 2.886 121.910 119.600 -0.960 0.000 2.200 124 M HA 0.401 4.880 4.480 -0.002 0.000 0.355 124 M C 0.268 176.359 176.300 -0.348 0.000 1.283 124 M CA 0.807 55.705 55.300 -0.672 0.000 1.124 124 M CB 0.427 32.777 32.600 -0.417 0.000 1.625 124 M HN 0.920 nan 8.290 nan 0.000 0.463 125 G N 3.434 112.035 108.800 -0.331 0.000 2.359 125 G HA2 0.073 4.032 3.960 -0.002 0.000 0.303 125 G HA3 0.073 4.032 3.960 -0.002 0.000 0.303 125 G C -1.791 172.892 174.900 -0.361 0.000 1.293 125 G CA -1.113 43.818 45.100 -0.281 0.000 0.964 125 G HN 0.595 nan 8.290 nan 0.000 0.531 126 F N 1.850 121.756 119.950 -0.073 0.000 2.390 126 F HA 0.539 5.064 4.527 -0.002 0.000 0.361 126 F C 1.335 177.091 175.800 -0.073 0.000 1.124 126 F CA 0.434 58.391 58.000 -0.071 0.000 1.149 126 F CB 1.607 40.562 39.000 -0.075 0.000 1.160 126 F HN 0.685 nan 8.300 nan 0.000 0.501 127 G N 1.953 110.793 108.800 0.066 0.000 2.467 127 G HA2 0.580 4.538 3.960 -0.002 0.000 0.257 127 G HA3 0.580 4.538 3.960 -0.002 0.000 0.257 127 G C -1.053 173.866 174.900 0.031 0.000 1.227 127 G CA -0.246 44.865 45.100 0.017 0.000 0.835 127 G HN 0.888 nan 8.290 nan 0.000 0.556 128 A N 1.336 124.158 122.820 0.003 0.000 2.574 128 A HA 0.630 4.949 4.320 -0.002 0.000 0.297 128 A C -0.569 177.007 177.584 -0.013 0.000 1.062 128 A CA -0.691 51.341 52.037 -0.008 0.000 0.686 128 A CB 1.061 20.049 19.000 -0.020 0.000 1.285 128 A HN 0.699 nan 8.150 nan 0.000 0.403 129 L N 1.447 122.662 121.223 -0.013 0.000 2.380 129 L HA 0.315 4.654 4.340 -0.002 0.000 0.273 129 L C 1.208 178.073 176.870 -0.008 0.000 1.138 129 L CA -0.111 54.724 54.840 -0.009 0.000 0.832 129 L CB 1.315 43.369 42.059 -0.008 0.000 1.124 129 L HN 1.045 nan 8.230 nan 0.000 0.454 130 Q N 1.230 121.030 119.800 -0.000 0.000 2.481 130 Q HA 0.076 4.415 4.340 -0.002 0.000 0.219 130 Q C -0.599 175.408 176.000 0.012 0.000 0.920 130 Q CA 0.769 56.574 55.803 0.004 0.000 0.915 130 Q CB 0.773 29.516 28.738 0.009 0.000 1.057 130 Q HN 0.898 nan 8.270 nan 0.000 0.581 131 D N -3.151 117.261 120.400 0.020 0.000 2.921 131 D HA 0.426 5.064 4.640 -0.002 0.000 0.329 131 D C -0.025 176.285 176.300 0.017 0.000 1.293 131 D CA -0.138 53.879 54.000 0.027 0.000 0.964 131 D CB -0.123 40.706 40.800 0.048 0.000 1.435 131 D HN -0.045 nan 8.370 nan 0.000 0.548 132 A N -1.257 121.574 122.820 0.018 0.000 2.131 132 A HA -0.145 4.174 4.320 -0.002 0.000 0.220 132 A C 1.115 178.545 177.584 -0.256 0.000 1.158 132 A CA 1.313 53.300 52.037 -0.083 0.000 0.665 132 A CB -0.774 18.197 19.000 -0.049 0.000 0.795 132 A HN 0.607 nan 8.150 nan 0.000 0.460 133 H N -2.143 116.935 119.070 0.015 0.000 3.398 133 H HA 0.147 4.701 4.556 -0.002 0.000 0.260 133 H C -0.646 174.698 175.328 0.026 0.000 1.189 133 H CA 0.384 56.442 56.048 0.017 0.000 1.145 133 H CB 0.795 30.558 29.762 0.002 0.000 1.599 133 H HN 0.304 nan 8.280 nan 0.000 0.615 134 T N 2.176 116.791 114.554 0.101 0.000 2.809 134 T HA 0.385 4.733 4.350 -0.002 0.000 0.284 134 T C -0.066 174.652 174.700 0.029 0.000 0.992 134 T CA -0.414 61.725 62.100 0.066 0.000 0.957 134 T CB 2.506 71.407 68.868 0.056 0.000 0.942 134 T HN -0.152 nan 8.240 nan 0.000 0.439 135 V N 4.029 123.951 119.914 0.012 0.000 2.417 135 V HA 0.471 4.589 4.120 -0.002 0.000 0.291 135 V C -0.078 175.999 176.094 -0.029 0.000 1.024 135 V CA -0.772 61.519 62.300 -0.016 0.000 0.861 135 V CB 1.802 33.603 31.823 -0.037 0.000 0.985 135 V HN 0.679 nan 8.190 nan 0.000 0.436 136 V N 5.747 125.647 119.914 -0.023 0.000 2.394 136 V HA 0.379 4.498 4.120 -0.002 0.000 0.282 136 V C -0.040 176.038 176.094 -0.028 0.000 1.031 136 V CA -0.532 61.754 62.300 -0.023 0.000 0.881 136 V CB 1.942 33.758 31.823 -0.012 0.000 0.982 136 V HN 0.624 nan 8.190 nan 0.000 0.451 137 V N 7.121 127.011 119.914 -0.039 0.000 2.364 137 V HA 0.470 4.589 4.120 -0.002 0.000 0.272 137 V C 0.419 176.510 176.094 -0.006 0.000 1.036 137 V CA -0.493 61.786 62.300 -0.036 0.000 0.880 137 V CB 0.956 32.731 31.823 -0.079 0.000 0.991 137 V HN 0.807 nan 8.190 nan 0.000 0.460 138 R N 3.229 123.749 120.500 0.034 0.000 2.782 138 R HA 0.462 4.801 4.340 -0.002 0.000 0.258 138 R C 0.735 177.096 176.300 0.103 0.000 1.055 138 R CA -0.926 55.205 56.100 0.052 0.000 1.065 138 R CB 1.567 31.891 30.300 0.040 0.000 1.172 138 R HN 0.730 nan 8.270 nan 0.000 0.510 139 K N -0.617 119.839 120.400 0.093 0.000 2.404 139 K HA 0.140 4.459 4.320 -0.002 0.000 0.194 139 K C 0.478 177.220 176.600 0.236 0.000 1.023 139 K CA 0.126 56.489 56.287 0.126 0.000 1.094 139 K CB 0.598 33.133 32.500 0.058 0.000 0.841 139 K HN 0.254 nan 8.250 nan 0.000 0.523 140 S N -0.101 115.703 115.700 0.173 0.000 2.607 140 S HA 0.177 4.645 4.470 -0.002 0.000 0.273 140 S C -0.066 174.312 174.600 -0.370 0.000 1.148 140 S CA -0.773 57.392 58.200 -0.058 0.000 0.833 140 S CB 1.872 65.020 63.200 -0.087 0.000 1.130 140 S HN 0.233 nan 8.310 nan 0.000 0.470 141 E N 0.652 120.357 120.200 -0.825 0.000 2.274 141 E HA -0.057 4.292 4.350 -0.002 0.000 0.194 141 E C -0.186 176.210 176.600 -0.340 0.000 0.996 141 E CA 0.351 56.347 56.400 -0.674 0.000 0.840 141 E CB 0.040 29.290 29.700 -0.749 0.000 0.772 141 E HN 0.547 nan 8.360 nan 0.000 0.491 142 D N 0.858 121.099 120.400 -0.264 0.000 2.487 142 D HA -0.041 4.598 4.640 -0.002 0.000 0.243 142 D C -1.844 174.339 176.300 -0.194 0.000 1.154 142 D CA -1.389 52.501 54.000 -0.183 0.000 0.876 142 D CB 1.190 41.928 40.800 -0.104 0.000 1.161 142 D HN -0.066 nan 8.370 nan 0.000 0.478 143 P HA -0.041 nan 4.420 nan 0.000 0.237 143 P C 0.447 177.543 177.300 -0.341 0.000 1.178 143 P CA 0.793 63.688 63.100 -0.343 0.000 0.766 143 P CB 0.216 31.641 31.700 -0.458 0.000 0.876 144 H N -1.764 117.283 119.070 -0.038 0.000 2.652 144 H HA 0.209 4.764 4.556 -0.002 0.000 0.274 144 H C 0.947 176.261 175.328 -0.024 0.000 1.021 144 H CA 0.131 56.162 56.048 -0.028 0.000 1.187 144 H CB -0.047 29.698 29.762 -0.028 0.000 1.505 144 H HN 0.163 nan 8.280 nan 0.000 0.530 145 S N 0.950 116.678 115.700 0.047 0.000 2.600 145 S HA 0.028 4.497 4.470 -0.002 0.000 0.265 145 S C 0.088 174.703 174.600 0.025 0.000 1.325 145 S CA -0.889 57.328 58.200 0.028 0.000 1.002 145 S CB 1.269 64.470 63.200 0.002 0.000 0.921 145 S HN 0.017 nan 8.310 nan 0.000 0.554 146 D N 0.870 121.284 120.400 0.023 0.000 2.525 146 D HA 0.098 4.737 4.640 -0.002 0.000 0.235 146 D C -0.238 176.072 176.300 0.016 0.000 1.137 146 D CA 0.192 54.203 54.000 0.019 0.000 0.868 146 D CB 0.386 41.195 40.800 0.015 0.000 1.180 146 D HN 0.364 nan 8.370 nan 0.000 0.465 147 V N 4.336 124.258 119.914 0.013 0.000 2.408 147 V HA 0.033 4.152 4.120 -0.002 0.000 0.267 147 V C 1.540 177.636 176.094 0.004 0.000 1.047 147 V CA -0.179 62.125 62.300 0.007 0.000 0.937 147 V CB 0.978 32.805 31.823 0.007 0.000 0.999 147 V HN 0.457 nan 8.190 nan 0.000 0.472 148 L N 3.368 124.590 121.223 -0.001 0.000 2.127 148 L HA 0.247 4.586 4.340 -0.002 0.000 0.203 148 L C 0.946 177.812 176.870 -0.006 0.000 1.080 148 L CA 1.138 55.974 54.840 -0.007 0.000 0.768 148 L CB 0.211 42.258 42.059 -0.020 0.000 0.924 148 L HN 0.634 nan 8.230 nan 0.000 0.444 149 E N -1.446 118.745 120.200 -0.014 0.000 2.390 149 E HA 0.328 4.677 4.350 -0.002 0.000 0.277 149 E C -1.259 175.328 176.600 -0.022 0.000 0.939 149 E CA -0.404 55.987 56.400 -0.014 0.000 0.769 149 E CB 2.476 32.158 29.700 -0.029 0.000 1.251 149 E HN -0.212 nan 8.360 nan 0.000 0.450 150 T N 2.262 116.813 114.554 -0.006 0.000 2.892 150 T HA 0.370 4.719 4.350 -0.002 0.000 0.311 150 T C -0.463 174.250 174.700 0.021 0.000 1.033 150 T CA -0.545 61.556 62.100 0.001 0.000 0.991 150 T CB 0.060 68.936 68.868 0.013 0.000 0.981 150 T HN 0.181 nan 8.240 nan 0.000 0.457 151 L N 3.058 124.279 121.223 -0.003 0.000 2.265 151 L HA 0.508 4.847 4.340 -0.002 0.000 0.288 151 L C 0.186 177.123 176.870 0.111 0.000 1.058 151 L CA -0.754 54.114 54.840 0.047 0.000 0.809 151 L CB 0.801 42.762 42.059 -0.163 0.000 1.179 151 L HN 0.525 nan 8.230 nan 0.000 0.429 152 D N 1.791 122.307 120.400 0.194 0.000 2.329 152 D HA 0.385 5.023 4.640 -0.002 0.000 0.232 152 D C -0.538 175.891 176.300 0.215 0.000 1.088 152 D CA -0.009 54.083 54.000 0.153 0.000 0.835 152 D CB 1.262 42.112 40.800 0.083 0.000 1.078 152 D HN 0.460 nan 8.370 nan 0.000 0.495 153 T N 2.112 116.791 114.554 0.209 0.000 2.896 153 T HA 0.218 4.567 4.350 -0.002 0.000 0.297 153 T C 0.774 175.634 174.700 0.266 0.000 1.108 153 T CA -0.599 61.645 62.100 0.240 0.000 1.004 153 T CB 1.518 70.520 68.868 0.223 0.000 1.159 153 T HN 0.270 nan 8.240 nan 0.000 0.499 154 E N 1.642 121.974 120.200 0.219 0.000 2.016 154 E HA 0.026 4.375 4.350 -0.002 0.000 0.190 154 E C -0.227 176.288 176.600 -0.140 0.000 0.985 154 E CA 1.415 57.866 56.400 0.084 0.000 0.802 154 E CB 0.021 29.730 29.700 0.016 0.000 0.762 154 E HN 0.645 nan 8.360 nan 0.000 0.448 155 Y N -0.685 119.742 120.300 0.212 0.000 2.509 155 Y HA 0.489 5.038 4.550 -0.002 0.000 0.341 155 Y C 0.149 176.147 175.900 0.164 0.000 1.038 155 Y CA -0.780 57.424 58.100 0.172 0.000 1.089 155 Y CB 1.625 40.212 38.460 0.211 0.000 1.241 155 Y HN -0.176 nan 8.280 nan 0.000 0.468 156 I N 3.269 124.024 120.570 0.308 0.000 2.466 156 I HA 0.304 4.473 4.170 -0.002 0.000 0.289 156 I C -1.497 174.713 176.117 0.155 0.000 1.026 156 I CA -0.772 60.636 61.300 0.179 0.000 1.078 156 I CB 1.926 39.977 38.000 0.085 0.000 1.249 156 I HN 0.304 nan 8.210 nan 0.000 0.429 157 L N 8.062 129.318 121.223 0.054 0.000 2.333 157 L HA 0.620 4.959 4.340 -0.002 0.000 0.280 157 L C -0.926 175.911 176.870 -0.055 0.000 1.004 157 L CA -0.132 54.650 54.840 -0.097 0.000 0.820 157 L CB 1.417 43.262 42.059 -0.356 0.000 1.247 157 L HN 0.405 nan 8.230 nan 0.000 0.416 158 I N 5.625 126.167 120.570 -0.047 0.000 2.307 158 I HA 0.547 4.716 4.170 -0.002 0.000 0.289 158 I C 0.323 176.426 176.117 -0.024 0.000 1.021 158 I CA -0.110 61.178 61.300 -0.019 0.000 1.224 158 I CB 1.531 39.529 38.000 -0.003 0.000 1.376 158 I HN 0.797 nan 8.210 nan 0.000 0.470 159 A N 3.463 126.278 122.820 -0.008 0.000 2.992 159 A HA 0.240 4.558 4.320 -0.002 0.000 0.263 159 A C 0.979 178.581 177.584 0.030 0.000 0.928 159 A CA -0.298 51.743 52.037 0.005 0.000 1.061 159 A CB -0.384 18.613 19.000 -0.004 0.000 1.173 159 A HN 0.719 nan 8.150 nan 0.000 0.482 160 T N -3.087 111.490 114.554 0.038 0.000 3.148 160 T HA 0.420 4.768 4.350 -0.002 0.000 0.253 160 T C 1.372 176.124 174.700 0.086 0.000 1.134 160 T CA 1.016 63.150 62.100 0.057 0.000 1.051 160 T CB -0.306 68.592 68.868 0.049 0.000 0.959 160 T HN 1.976 nan 8.240 nan 0.000 0.525 161 G N 1.791 110.638 108.800 0.079 0.000 2.569 161 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.259 161 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.259 161 G C -0.002 174.974 174.900 0.127 0.000 1.263 161 G CA 0.029 45.188 45.100 0.099 0.000 0.928 161 G HN 1.428 nan 8.290 nan 0.000 0.572 162 S N -1.292 114.504 115.700 0.160 0.000 2.751 162 S HA 0.817 5.286 4.470 -0.002 0.000 0.310 162 S C -0.737 174.063 174.600 0.334 0.000 1.128 162 S CA 0.003 58.319 58.200 0.194 0.000 0.931 162 S CB 2.631 65.907 63.200 0.127 0.000 1.177 162 S HN 1.568 nan 8.310 nan 0.000 0.530 163 W N 0.900 122.226 121.300 0.044 0.000 3.256 163 W HA 0.393 5.052 4.660 -0.002 0.000 0.324 163 W C -3.351 173.187 176.519 0.032 0.000 1.196 163 W CA -2.261 55.112 57.345 0.047 0.000 1.206 163 W CB 1.782 31.275 29.460 0.055 0.000 1.385 163 W HN 0.470 nan 8.180 nan 0.000 0.522 164 P HA -0.004 nan 4.420 nan 0.000 0.265 164 P C -0.325 176.911 177.300 -0.107 0.000 1.187 164 P CA 1.010 63.923 63.100 -0.311 0.000 0.766 164 P CB 0.628 32.024 31.700 -0.506 0.000 0.820 165 T N 4.076 118.610 114.554 -0.034 0.000 2.837 165 T HA 0.409 4.758 4.350 -0.002 0.000 0.285 165 T C 0.332 175.034 174.700 0.002 0.000 0.984 165 T CA -0.567 61.546 62.100 0.023 0.000 1.049 165 T CB 0.818 69.709 68.868 0.039 0.000 0.947 165 T HN 0.249 nan 8.240 nan 0.000 0.472 166 R N 1.184 121.699 120.500 0.025 0.000 2.787 166 R HA 0.645 4.983 4.340 -0.002 0.000 0.271 166 R C -0.416 175.901 176.300 0.028 0.000 0.993 166 R CA -0.995 55.115 56.100 0.018 0.000 0.993 166 R CB 1.210 31.524 30.300 0.024 0.000 1.155 166 R HN 0.585 nan 8.270 nan 0.000 0.486 167 L N -1.459 119.779 121.223 0.025 0.000 2.307 167 L HA 0.596 4.934 4.340 -0.002 0.000 0.282 167 L C 0.602 177.489 176.870 0.028 0.000 1.051 167 L CA -0.606 54.251 54.840 0.028 0.000 0.804 167 L CB 1.490 43.566 42.059 0.029 0.000 1.197 167 L HN 0.643 nan 8.230 nan 0.000 0.431 168 G N 3.976 112.792 108.800 0.027 0.000 2.924 168 G HA2 0.426 4.385 3.960 -0.002 0.000 0.273 168 G HA3 0.426 4.385 3.960 -0.002 0.000 0.273 168 G C -0.012 174.902 174.900 0.024 0.000 0.734 168 G CA 0.140 45.255 45.100 0.025 0.000 2.065 168 G HN 0.754 nan 8.290 nan 0.000 0.580 169 V N -0.687 119.243 119.914 0.027 0.000 2.962 169 V HA 0.752 4.871 4.120 -0.002 0.000 0.313 169 V C -2.705 173.411 176.094 0.037 0.000 1.099 169 V CA -3.189 59.127 62.300 0.027 0.000 0.971 169 V CB 2.226 34.064 31.823 0.025 0.000 1.028 169 V HN 0.134 nan 8.190 nan 0.000 0.430 170 P HA 0.404 nan 4.420 nan 0.000 0.267 170 P C 0.828 178.193 177.300 0.108 0.000 1.209 170 P CA 1.659 64.795 63.100 0.059 0.000 0.763 170 P CB 0.709 32.429 31.700 0.034 0.000 0.816 171 G N 2.995 111.910 108.800 0.192 0.000 2.131 171 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.223 171 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.223 171 G C 0.875 175.942 174.900 0.279 0.000 0.990 171 G CA 0.304 45.647 45.100 0.405 0.000 0.671 171 G HN 0.535 nan 8.290 nan 0.000 0.521 172 D N 1.022 121.492 120.400 0.117 0.000 2.144 172 D HA -0.084 4.555 4.640 -0.002 0.000 0.200 172 D C 2.303 178.619 176.300 0.027 0.000 0.978 172 D CA 1.614 55.651 54.000 0.061 0.000 0.833 172 D CB 0.078 40.897 40.800 0.033 0.000 0.961 172 D HN 0.559 nan 8.370 nan 0.000 0.470 173 E N -0.385 119.781 120.200 -0.057 0.000 2.481 173 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 173 E C 1.268 177.759 176.600 -0.181 0.000 1.047 173 E CA 0.192 56.512 56.400 -0.133 0.000 0.867 173 E CB -0.792 28.787 29.700 -0.201 0.000 0.858 173 E HN 0.353 nan 8.360 nan 0.000 0.513 174 F N 1.247 121.206 119.950 0.015 0.000 2.558 174 F HA 0.062 4.588 4.527 -0.002 0.000 0.298 174 F C 1.338 177.137 175.800 -0.001 0.000 1.119 174 F CA -0.110 57.897 58.000 0.012 0.000 1.451 174 F CB -0.081 38.927 39.000 0.013 0.000 1.091 174 F HN -0.027 nan 8.300 nan 0.000 0.563 175 C N 1.208 120.590 119.300 0.138 0.000 2.500 175 C HA 0.541 5.000 4.460 -0.002 0.000 0.367 175 C C 0.734 175.731 174.990 0.012 0.000 1.283 175 C CA -1.300 57.748 59.018 0.051 0.000 2.456 175 C CB 0.235 27.985 27.740 0.017 0.000 2.457 175 C HN 0.288 nan 8.230 nan 0.000 0.632 176 I N 0.067 120.618 120.570 -0.032 0.000 2.982 176 I HA 0.804 4.973 4.170 -0.002 0.000 0.312 176 I C 0.296 176.337 176.117 -0.126 0.000 1.041 176 I CA -0.171 61.094 61.300 -0.058 0.000 1.053 176 I CB 1.785 39.757 38.000 -0.047 0.000 1.248 176 I HN 0.746 nan 8.210 nan 0.000 0.471 177 T N -1.148 113.290 114.554 -0.192 0.000 2.768 177 T HA 0.298 4.646 4.350 -0.002 0.000 0.268 177 T C 1.135 175.603 174.700 -0.386 0.000 0.969 177 T CA 0.034 61.966 62.100 -0.280 0.000 1.008 177 T CB 0.954 69.626 68.868 -0.327 0.000 1.371 177 T HN 0.827 nan 8.240 nan 0.000 0.587 178 S N 0.810 116.229 115.700 -0.468 0.000 2.399 178 S HA -0.180 4.288 4.470 -0.002 0.000 0.231 178 S C 1.689 176.029 174.600 -0.434 0.000 1.022 178 S CA 1.226 59.042 58.200 -0.640 0.000 0.983 178 S CB -1.070 61.848 63.200 -0.470 0.000 0.803 178 S HN 0.642 nan 8.310 nan 0.000 0.480 179 N N 2.222 120.665 118.700 -0.428 0.000 2.025 179 N HA -0.097 4.641 4.740 -0.002 0.000 0.194 179 N C 1.739 177.012 175.510 -0.394 0.000 1.044 179 N CA 1.991 54.679 53.050 -0.603 0.000 0.851 179 N CB -0.727 36.858 38.487 -1.503 0.000 1.036 179 N HN 0.574 nan 8.380 nan 0.000 0.422 180 E N 0.609 120.597 120.200 -0.354 0.000 2.204 180 E HA 0.038 4.387 4.350 -0.002 0.000 0.194 180 E C 1.865 178.590 176.600 0.208 0.000 0.989 180 E CA 0.884 57.360 56.400 0.126 0.000 0.824 180 E CB -0.287 29.479 29.700 0.109 0.000 0.756 180 E HN 0.381 nan 8.360 nan 0.000 0.477 181 A N 0.219 123.044 122.820 0.009 0.000 1.940 181 A HA -0.181 4.137 4.320 -0.002 0.000 0.219 181 A C 1.672 179.350 177.584 0.158 0.000 1.176 181 A CA 1.140 53.224 52.037 0.079 0.000 0.631 181 A CB -0.748 18.146 19.000 -0.178 0.000 0.814 181 A HN 0.248 nan 8.150 nan 0.000 0.446 182 F N -2.271 117.753 119.950 0.125 0.000 2.451 182 F HA -0.030 4.495 4.527 -0.002 0.000 0.299 182 F C 1.009 176.586 175.800 -0.372 0.000 1.101 182 F CA 0.925 58.822 58.000 -0.171 0.000 1.436 182 F CB -0.241 38.515 39.000 -0.406 0.000 1.074 182 F HN 0.331 nan 8.300 nan 0.000 0.553 183 Y N -1.381 119.180 120.300 0.436 0.000 2.707 183 Y HA 0.321 4.870 4.550 -0.002 0.000 0.249 183 Y C 0.133 176.246 175.900 0.355 0.000 1.166 183 Y CA -1.191 57.127 58.100 0.363 0.000 1.184 183 Y CB -0.182 38.492 38.460 0.358 0.000 1.240 183 Y HN -0.304 nan 8.280 nan 0.000 0.547 184 L N 1.628 123.164 121.223 0.522 0.000 2.525 184 L HA -0.031 4.308 4.340 -0.002 0.000 0.278 184 L C 1.235 178.411 176.870 0.510 0.000 1.218 184 L CA 0.455 55.565 54.840 0.450 0.000 0.878 184 L CB 0.671 42.953 42.059 0.371 0.000 1.127 184 L HN 0.301 nan 8.230 nan 0.000 0.492 185 E N 0.829 121.220 120.200 0.319 0.000 2.047 185 E HA -0.038 4.311 4.350 -0.002 0.000 0.191 185 E C -0.255 176.529 176.600 0.306 0.000 0.987 185 E CA 1.244 57.812 56.400 0.281 0.000 0.799 185 E CB -0.030 29.776 29.700 0.175 0.000 0.752 185 E HN 0.538 nan 8.360 nan 0.000 0.449 186 D N -0.754 119.725 120.400 0.131 0.000 2.601 186 D HA 0.464 5.102 4.640 -0.002 0.000 0.230 186 D C -0.950 175.031 176.300 -0.531 0.000 1.106 186 D CA -0.668 53.305 54.000 -0.044 0.000 0.873 186 D CB 1.842 42.635 40.800 -0.011 0.000 1.515 186 D HN 0.135 nan 8.370 nan 0.000 0.468 187 A N 2.290 124.629 122.820 -0.802 0.000 2.454 187 A HA 0.410 4.729 4.320 -0.002 0.000 0.260 187 A C -2.078 175.271 177.584 -0.391 0.000 1.106 187 A CA -0.822 50.661 52.037 -0.924 0.000 0.780 187 A CB -0.226 18.473 19.000 -0.501 0.000 1.044 187 A HN 0.260 nan 8.150 nan 0.000 0.498 188 P HA 0.082 nan 4.420 nan 0.000 0.268 188 P C 0.259 177.439 177.300 -0.200 0.000 1.205 188 P CA -0.181 62.759 63.100 -0.266 0.000 0.771 188 P CB 1.106 32.586 31.700 -0.367 0.000 0.858 189 K N 2.902 123.197 120.400 -0.176 0.000 2.044 189 K HA 0.005 4.324 4.320 -0.002 0.000 0.204 189 K C 0.482 176.885 176.600 -0.329 0.000 1.045 189 K CA 0.684 56.867 56.287 -0.173 0.000 0.951 189 K CB 0.257 32.686 32.500 -0.119 0.000 0.738 189 K HN 0.396 nan 8.250 nan 0.000 0.443 190 R N 1.328 121.612 120.500 -0.360 0.000 2.278 190 R HA 0.229 4.568 4.340 -0.002 0.000 0.322 190 R C -0.844 175.345 176.300 -0.186 0.000 1.058 190 R CA -0.493 55.277 56.100 -0.551 0.000 0.991 190 R CB 1.061 31.092 30.300 -0.449 0.000 1.140 190 R HN 0.057 nan 8.270 nan 0.000 0.518 191 M N 3.573 123.040 119.600 -0.222 0.000 2.336 191 M HA 0.371 4.850 4.480 -0.002 0.000 0.342 191 M C -1.644 174.473 176.300 -0.306 0.000 1.128 191 M CA -1.317 53.825 55.300 -0.263 0.000 1.016 191 M CB 1.434 33.813 32.600 -0.368 0.000 1.665 191 M HN 0.478 nan 8.290 nan 0.000 0.445 192 L N 5.568 126.442 121.223 -0.581 0.000 2.349 192 L HA 0.638 4.976 4.340 -0.002 0.000 0.278 192 L C -1.776 174.877 176.870 -0.362 0.000 0.996 192 L CA -0.058 54.364 54.840 -0.698 0.000 0.825 192 L CB 1.488 42.731 42.059 -1.359 0.000 1.243 192 L HN 0.833 nan 8.230 nan 0.000 0.412 193 C N 4.952 124.134 119.300 -0.196 0.000 2.264 193 C HA 0.623 5.081 4.460 -0.002 0.000 0.324 193 C C 0.084 175.048 174.990 -0.044 0.000 1.267 193 C CA -1.008 57.957 59.018 -0.089 0.000 1.618 193 C CB 0.602 28.346 27.740 0.006 0.000 2.278 193 C HN 0.569 nan 8.230 nan 0.000 0.499 194 V N 4.428 124.321 119.914 -0.035 0.000 2.432 194 V HA 0.846 4.965 4.120 -0.002 0.000 0.275 194 V C 0.732 176.857 176.094 0.052 0.000 1.043 194 V CA 0.897 63.210 62.300 0.022 0.000 0.925 194 V CB 0.531 32.364 31.823 0.017 0.000 0.985 194 V HN 1.343 nan 8.190 nan 0.000 0.466 195 G N 3.695 112.563 108.800 0.113 0.000 2.497 195 G HA2 0.331 4.289 3.960 -0.002 0.000 0.686 195 G HA3 0.331 4.289 3.960 -0.002 0.000 0.686 195 G C 0.010 174.980 174.900 0.116 0.000 1.288 195 G CA -0.383 44.815 45.100 0.163 0.000 0.899 195 G HN 1.310 nan 8.290 nan 0.000 0.608 196 G N -0.321 108.486 108.800 0.012 0.000 4.716 196 G HA2 0.726 4.685 3.960 -0.002 0.000 0.282 196 G HA3 0.726 4.685 3.960 -0.002 0.000 0.282 196 G C 0.555 175.298 174.900 -0.261 0.000 1.173 196 G CA 1.077 45.976 45.100 -0.335 0.000 0.913 196 G HN 1.459 nan 8.290 nan 0.000 0.566 197 G N -0.710 108.049 108.800 -0.069 0.000 2.671 197 G HA2 0.422 4.380 3.960 -0.002 0.000 0.275 197 G HA3 0.422 4.380 3.960 -0.002 0.000 0.275 197 G C 0.588 175.502 174.900 0.024 0.000 1.368 197 G CA -0.663 44.447 45.100 0.016 0.000 1.044 197 G HN 0.067 nan 8.290 nan 0.000 0.543 198 Y N -0.422 119.904 120.300 0.043 0.000 2.053 198 Y HA -0.176 4.372 4.550 -0.002 0.000 0.277 198 Y C 2.871 178.819 175.900 0.080 0.000 1.159 198 Y CA 1.850 59.983 58.100 0.055 0.000 1.125 198 Y CB -0.361 38.167 38.460 0.113 0.000 0.969 198 Y HN 0.253 nan 8.280 nan 0.000 0.492 199 I N -0.676 120.067 120.570 0.288 0.000 2.179 199 I HA -0.358 3.811 4.170 -0.002 0.000 0.242 199 I C 2.621 178.876 176.117 0.229 0.000 1.088 199 I CA 1.094 62.553 61.300 0.264 0.000 1.357 199 I CB -0.778 37.296 38.000 0.124 0.000 1.051 199 I HN 0.239 nan 8.210 nan 0.000 0.409 200 A N 0.673 123.567 122.820 0.124 0.000 1.884 200 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 200 A C 2.411 180.055 177.584 0.099 0.000 1.197 200 A CA 2.486 54.576 52.037 0.089 0.000 0.637 200 A CB -1.151 17.870 19.000 0.034 0.000 0.827 200 A HN 0.264 nan 8.150 nan 0.000 0.450 201 V N -0.234 119.705 119.914 0.041 0.000 2.358 201 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 201 V C 2.403 178.524 176.094 0.045 0.000 1.047 201 V CA 2.158 64.457 62.300 -0.001 0.000 1.035 201 V CB -0.922 30.836 31.823 -0.107 0.000 0.658 201 V HN 0.619 nan 8.190 nan 0.000 0.452 202 E N -0.374 119.880 120.200 0.090 0.000 2.051 202 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 202 E C 2.095 178.704 176.600 0.015 0.000 0.991 202 E CA 1.538 57.981 56.400 0.072 0.000 0.799 202 E CB -0.217 29.562 29.700 0.132 0.000 0.748 202 E HN 0.587 nan 8.360 nan 0.000 0.449 203 F N 0.752 120.706 119.950 0.007 0.000 2.259 203 F HA -0.083 4.443 4.527 -0.002 0.000 0.298 203 F C 2.354 178.218 175.800 0.107 0.000 1.088 203 F CA 0.747 58.733 58.000 -0.025 0.000 1.358 203 F CB -0.175 38.834 39.000 0.015 0.000 1.040 203 F HN 0.008 nan 8.300 nan 0.000 0.505 204 A N 0.244 123.237 122.820 0.289 0.000 1.917 204 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 204 A C 2.540 180.224 177.584 0.167 0.000 1.182 204 A CA 1.958 54.135 52.037 0.233 0.000 0.633 204 A CB -1.601 17.476 19.000 0.128 0.000 0.819 204 A HN 0.409 nan 8.150 nan 0.000 0.448 205 G N -0.201 108.649 108.800 0.084 0.000 2.408 205 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.217 205 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.217 205 G C 1.514 176.438 174.900 0.040 0.000 1.150 205 G CA 1.057 46.184 45.100 0.046 0.000 0.776 205 G HN 0.502 nan 8.290 nan 0.000 0.542 206 I N -0.184 120.355 120.570 -0.051 0.000 2.113 206 I HA -0.108 4.060 4.170 -0.002 0.000 0.238 206 I C 2.437 178.592 176.117 0.063 0.000 1.070 206 I CA 0.977 62.215 61.300 -0.104 0.000 1.332 206 I CB -0.380 37.325 38.000 -0.492 0.000 1.044 206 I HN 0.038 nan 8.210 nan 0.000 0.402 207 F N 0.875 120.921 119.950 0.160 0.000 2.161 207 F HA -0.220 4.305 4.527 -0.002 0.000 0.300 207 F C 2.379 178.243 175.800 0.107 0.000 1.089 207 F CA 1.525 59.598 58.000 0.122 0.000 1.282 207 F CB -1.033 37.990 39.000 0.039 0.000 1.010 207 F HN 0.185 nan 8.300 nan 0.000 0.485 208 N N 0.225 119.080 118.700 0.259 0.000 2.309 208 N HA -0.122 4.616 4.740 -0.002 0.000 0.182 208 N C 2.115 177.696 175.510 0.118 0.000 1.018 208 N CA 0.964 54.110 53.050 0.159 0.000 0.876 208 N CB -0.260 38.298 38.487 0.118 0.000 0.972 208 N HN 0.370 nan 8.380 nan 0.000 0.434 209 G N -1.133 107.745 108.800 0.129 0.000 2.453 209 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.215 209 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.215 209 G C 0.655 175.522 174.900 -0.055 0.000 1.147 209 G CA 0.346 45.467 45.100 0.035 0.000 0.802 209 G HN 0.349 nan 8.290 nan 0.000 0.535 210 Y N 1.343 121.733 120.300 0.149 0.000 2.555 210 Y HA 0.250 4.799 4.550 -0.002 0.000 0.259 210 Y C 1.155 177.142 175.900 0.146 0.000 1.179 210 Y CA -0.698 57.527 58.100 0.207 0.000 1.230 210 Y CB 0.246 38.953 38.460 0.413 0.000 1.146 210 Y HN 0.104 nan 8.280 nan 0.000 0.526 211 K N 1.340 121.852 120.400 0.186 0.000 2.382 211 K HA 0.147 4.465 4.320 -0.002 0.000 0.275 211 K C -2.495 174.150 176.600 0.074 0.000 1.009 211 K CA -1.300 55.047 56.287 0.100 0.000 0.970 211 K CB 0.409 32.954 32.500 0.074 0.000 0.934 211 K HN -0.033 nan 8.250 nan 0.000 0.479 212 P HA 0.010 nan 4.420 nan 0.000 0.331 212 P C -0.245 177.078 177.300 0.038 0.000 1.426 212 P CA -0.431 62.696 63.100 0.045 0.000 0.880 212 P CB 0.157 31.873 31.700 0.027 0.000 2.175 213 C N -0.892 118.429 119.300 0.034 0.000 2.388 213 C HA 0.559 5.018 4.460 -0.002 0.000 0.362 213 C C 1.610 176.628 174.990 0.046 0.000 1.266 213 C CA 0.987 60.027 59.018 0.037 0.000 2.028 213 C CB -0.607 27.152 27.740 0.033 0.000 2.440 213 C HN 0.909 nan 8.230 nan 0.000 0.547 214 G N 3.449 112.284 108.800 0.059 0.000 2.200 214 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.267 214 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.267 214 G C 0.511 175.498 174.900 0.146 0.000 0.993 214 G CA 0.380 45.533 45.100 0.088 0.000 0.701 214 G HN 1.247 nan 8.290 nan 0.000 0.524 215 G N -0.585 108.272 108.800 0.096 0.000 2.594 215 G HA2 0.655 4.614 3.960 -0.002 0.000 0.243 215 G HA3 0.655 4.614 3.960 -0.002 0.000 0.243 215 G C -0.324 174.670 174.900 0.157 0.000 1.229 215 G CA 0.092 45.222 45.100 0.049 0.000 0.843 215 G HN 1.483 nan 8.290 nan 0.000 0.578 216 Y N -2.069 118.254 120.300 0.039 0.000 2.513 216 Y HA 0.607 5.155 4.550 -0.002 0.000 0.340 216 Y C -1.035 174.905 175.900 0.068 0.000 1.055 216 Y CA -1.649 56.481 58.100 0.049 0.000 1.020 216 Y CB 1.268 39.754 38.460 0.043 0.000 1.301 216 Y HN 0.391 nan 8.280 nan 0.000 0.453 217 V N 3.259 123.287 119.914 0.190 0.000 2.384 217 V HA 0.354 4.472 4.120 -0.002 0.000 0.287 217 V C -1.108 175.082 176.094 0.160 0.000 1.020 217 V CA -0.545 61.824 62.300 0.115 0.000 0.850 217 V CB 1.320 33.208 31.823 0.108 0.000 0.987 217 V HN 0.747 nan 8.190 nan 0.000 0.436 218 D N 4.376 124.863 120.400 0.144 0.000 2.349 218 D HA 0.431 5.070 4.640 -0.002 0.000 0.232 218 D C -0.423 175.883 176.300 0.010 0.000 1.071 218 D CA -0.071 54.001 54.000 0.120 0.000 0.832 218 D CB 2.225 43.172 40.800 0.245 0.000 1.086 218 D HN 0.414 nan 8.370 nan 0.000 0.504 219 L N 3.318 124.554 121.223 0.022 0.000 2.264 219 L HA 0.416 4.755 4.340 -0.002 0.000 0.289 219 L C -0.414 176.466 176.870 0.015 0.000 1.044 219 L CA -0.558 54.290 54.840 0.012 0.000 0.807 219 L CB 0.396 42.467 42.059 0.021 0.000 1.192 219 L HN 0.565 nan 8.230 nan 0.000 0.425 220 C N 3.764 123.079 119.300 0.027 0.000 2.417 220 C HA 0.645 5.104 4.460 -0.002 0.000 0.324 220 C C -0.771 174.302 174.990 0.139 0.000 1.240 220 C CA -0.882 58.161 59.018 0.041 0.000 1.632 220 C CB 0.889 28.629 27.740 0.001 0.000 2.241 220 C HN 0.793 nan 8.230 nan 0.000 0.499 221 Y N 2.780 123.069 120.300 -0.019 0.000 2.462 221 Y HA 0.508 5.057 4.550 -0.002 0.000 0.346 221 Y C 1.221 177.123 175.900 0.003 0.000 0.976 221 Y CA -1.156 56.943 58.100 -0.003 0.000 1.044 221 Y CB 1.361 39.816 38.460 -0.008 0.000 1.230 221 Y HN 0.947 nan 8.280 nan 0.000 0.455 222 R N 2.463 122.664 120.500 -0.497 0.000 2.091 222 R HA -0.010 4.329 4.340 -0.002 0.000 0.238 222 R C 0.764 176.646 176.300 -0.697 0.000 1.136 222 R CA 1.591 57.393 56.100 -0.496 0.000 0.959 222 R CB -0.471 29.646 30.300 -0.305 0.000 0.856 222 R HN 0.939 nan 8.270 nan 0.000 0.437 223 G N -0.729 107.188 108.800 -1.472 0.000 2.606 223 G HA2 0.036 3.994 3.960 -0.002 0.000 0.262 223 G HA3 0.036 3.994 3.960 -0.002 0.000 0.262 223 G C -0.469 174.245 174.900 -0.311 0.000 1.394 223 G CA 0.127 44.788 45.100 -0.732 0.000 1.044 223 G HN 0.396 nan 8.290 nan 0.000 0.553 224 D N -1.737 118.668 120.400 0.007 0.000 2.398 224 D HA 0.180 4.819 4.640 -0.002 0.000 0.210 224 D C 0.390 176.789 176.300 0.164 0.000 1.094 224 D CA -0.018 54.029 54.000 0.079 0.000 0.839 224 D CB 0.681 41.497 40.800 0.028 0.000 0.963 224 D HN 0.140 nan 8.370 nan 0.000 0.506 225 L N 1.728 123.128 121.223 0.295 0.000 2.562 225 L HA 0.351 4.689 4.340 -0.002 0.000 0.266 225 L C -0.549 176.351 176.870 0.050 0.000 0.949 225 L CA -1.134 53.803 54.840 0.163 0.000 0.879 225 L CB 2.055 44.164 42.059 0.083 0.000 1.278 225 L HN -0.034 nan 8.230 nan 0.000 0.404 226 I N 2.071 122.541 120.570 -0.167 0.000 2.993 226 I HA 0.178 4.347 4.170 -0.002 0.000 0.286 226 I C 0.401 176.306 176.117 -0.353 0.000 1.215 226 I CA -0.341 60.647 61.300 -0.522 0.000 1.393 226 I CB 0.370 38.154 38.000 -0.360 0.000 1.371 226 I HN 0.705 nan 8.210 nan 0.000 0.602 227 L N 1.796 122.783 121.223 -0.394 0.000 3.573 227 L HA -0.170 4.169 4.340 -0.002 0.000 0.578 227 L C 0.498 177.398 176.870 0.051 0.000 1.299 227 L CA 0.383 55.111 54.840 -0.187 0.000 0.914 227 L CB -1.367 40.457 42.059 -0.392 0.000 1.563 227 L HN 0.750 nan 8.230 nan 0.000 0.860 228 R N 0.753 121.265 120.500 0.019 0.000 2.522 228 R HA 0.303 4.641 4.340 -0.002 0.000 0.284 228 R C 1.406 177.771 176.300 0.108 0.000 1.032 228 R CA 1.403 57.556 56.100 0.088 0.000 1.049 228 R CB 0.462 30.832 30.300 0.117 0.000 0.956 228 R HN 0.594 nan 8.270 nan 0.000 0.422 229 G N 2.923 111.756 108.800 0.055 0.000 2.232 229 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.226 229 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.226 229 G C -0.121 174.680 174.900 -0.166 0.000 0.996 229 G CA -0.413 44.652 45.100 -0.058 0.000 0.626 229 G HN 0.491 nan 8.290 nan 0.000 0.509 230 F N 1.403 121.321 119.950 -0.053 0.000 2.380 230 F HA 0.544 5.070 4.527 -0.002 0.000 0.319 230 F C 0.891 176.626 175.800 -0.108 0.000 1.113 230 F CA -0.145 57.816 58.000 -0.064 0.000 1.056 230 F CB 0.602 39.540 39.000 -0.103 0.000 1.289 230 F HN 0.053 nan 8.300 nan 0.000 0.515 231 D N 0.450 120.867 120.400 0.028 0.000 2.502 231 D HA -0.021 4.618 4.640 -0.002 0.000 0.249 231 D C 1.191 177.465 176.300 -0.043 0.000 1.188 231 D CA 0.521 54.419 54.000 -0.169 0.000 0.890 231 D CB 0.760 41.351 40.800 -0.348 0.000 1.140 231 D HN 0.622 nan 8.370 nan 0.000 0.505 232 T N 1.127 115.660 114.554 -0.034 0.000 2.778 232 T HA -0.266 4.082 4.350 -0.002 0.000 0.269 232 T C 1.588 176.287 174.700 -0.001 0.000 1.050 232 T CA 1.238 63.337 62.100 -0.000 0.000 1.137 232 T CB -0.157 68.722 68.868 0.017 0.000 0.860 232 T HN 0.395 nan 8.240 nan 0.000 0.468 233 E N 0.505 120.703 120.200 -0.002 0.000 2.170 233 E HA 0.075 4.423 4.350 -0.002 0.000 0.191 233 E C 2.126 178.716 176.600 -0.016 0.000 0.981 233 E CA 0.260 56.664 56.400 0.006 0.000 0.830 233 E CB -0.356 29.364 29.700 0.034 0.000 0.775 233 E HN 0.405 nan 8.360 nan 0.000 0.470 234 V N 0.547 120.444 119.914 -0.028 0.000 2.307 234 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 234 V C 2.178 178.224 176.094 -0.080 0.000 1.045 234 V CA 1.950 64.218 62.300 -0.052 0.000 1.024 234 V CB -0.386 31.418 31.823 -0.032 0.000 0.651 234 V HN 0.198 nan 8.190 nan 0.000 0.449 235 R N 0.291 120.750 120.500 -0.068 0.000 2.096 235 R HA -0.197 4.142 4.340 -0.002 0.000 0.240 235 R C 2.411 178.666 176.300 -0.074 0.000 1.139 235 R CA 1.759 57.804 56.100 -0.091 0.000 0.952 235 R CB -0.410 29.856 30.300 -0.057 0.000 0.854 235 R HN 0.467 nan 8.270 nan 0.000 0.436 236 K N -0.145 120.228 120.400 -0.044 0.000 2.057 236 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 236 K C 2.332 178.908 176.600 -0.040 0.000 1.049 236 K CA 1.518 57.785 56.287 -0.032 0.000 0.931 236 K CB -0.186 32.305 32.500 -0.015 0.000 0.714 236 K HN 0.046 nan 8.250 nan 0.000 0.440 237 S N 0.981 116.652 115.700 -0.048 0.000 2.406 237 S HA -0.021 4.448 4.470 -0.002 0.000 0.228 237 S C 1.763 176.322 174.600 -0.069 0.000 1.020 237 S CA 0.415 58.583 58.200 -0.054 0.000 0.965 237 S CB -0.076 63.087 63.200 -0.061 0.000 0.798 237 S HN 0.251 nan 8.310 nan 0.000 0.488 238 L N 1.440 122.608 121.223 -0.092 0.000 2.072 238 L HA -0.051 4.287 4.340 -0.002 0.000 0.205 238 L C 2.133 178.955 176.870 -0.081 0.000 1.079 238 L CA 2.110 56.886 54.840 -0.107 0.000 0.752 238 L CB -1.751 40.214 42.059 -0.157 0.000 0.906 238 L HN 0.350 nan 8.230 nan 0.000 0.436 239 T N 0.052 114.561 114.554 -0.075 0.000 2.699 239 T HA -0.278 4.070 4.350 -0.002 0.000 0.268 239 T C 1.864 176.541 174.700 -0.040 0.000 1.036 239 T CA 1.904 63.971 62.100 -0.055 0.000 1.147 239 T CB -0.171 68.671 68.868 -0.044 0.000 0.862 239 T HN 0.291 nan 8.240 nan 0.000 0.446 240 K N 0.505 120.883 120.400 -0.035 0.000 2.097 240 K HA -0.065 4.254 4.320 -0.002 0.000 0.205 240 K C 2.497 179.085 176.600 -0.020 0.000 1.050 240 K CA 1.110 57.381 56.287 -0.026 0.000 0.938 240 K CB 0.012 32.500 32.500 -0.020 0.000 0.718 240 K HN 0.410 nan 8.250 nan 0.000 0.442 241 Q N -0.043 119.750 119.800 -0.012 0.000 2.212 241 Q HA 0.002 4.340 4.340 -0.002 0.000 0.199 241 Q C 2.098 178.104 176.000 0.010 0.000 0.950 241 Q CA 0.565 56.388 55.803 0.034 0.000 0.863 241 Q CB 0.199 28.957 28.738 0.033 0.000 0.944 241 Q HN 0.304 nan 8.270 nan 0.000 0.465 242 L N -0.114 121.098 121.223 -0.019 0.000 2.083 242 L HA -0.121 4.217 4.340 -0.002 0.000 0.209 242 L C 2.347 179.202 176.870 -0.024 0.000 1.083 242 L CA 1.202 56.031 54.840 -0.019 0.000 0.752 242 L CB -0.807 41.236 42.059 -0.026 0.000 0.899 242 L HN 0.316 nan 8.230 nan 0.000 0.433 243 G N -0.155 108.625 108.800 -0.034 0.000 2.433 243 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.216 243 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.216 243 G C 1.742 176.598 174.900 -0.073 0.000 1.186 243 G CA 0.796 45.871 45.100 -0.041 0.000 0.779 243 G HN 0.459 nan 8.290 nan 0.000 0.543 244 A N 0.387 123.138 122.820 -0.114 0.000 2.076 244 A HA -0.060 4.258 4.320 -0.002 0.000 0.220 244 A C 2.145 179.553 177.584 -0.294 0.000 1.160 244 A CA 1.680 53.577 52.037 -0.234 0.000 0.653 244 A CB -0.329 18.464 19.000 -0.344 0.000 0.801 244 A HN 0.380 nan 8.150 nan 0.000 0.455 245 N N -1.657 116.940 118.700 -0.172 0.000 2.373 245 N HA 0.115 4.854 4.740 -0.002 0.000 0.181 245 N C 1.186 176.672 175.510 -0.040 0.000 1.082 245 N CA 1.228 54.221 53.050 -0.096 0.000 0.885 245 N CB 0.655 39.138 38.487 -0.006 0.000 0.977 245 N HN 0.562 nan 8.380 nan 0.000 0.462 246 G N 0.290 109.070 108.800 -0.034 0.000 2.905 246 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.196 246 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.196 246 G C 0.040 174.957 174.900 0.029 0.000 1.044 246 G CA -0.403 44.700 45.100 0.004 0.000 0.778 246 G HN 0.188 nan 8.290 nan 0.000 0.474 247 I N 2.803 123.392 120.570 0.031 0.000 2.664 247 I HA 0.185 4.354 4.170 -0.002 0.000 0.284 247 I C 1.096 177.231 176.117 0.030 0.000 1.154 247 I CA 0.014 61.342 61.300 0.047 0.000 1.402 247 I CB 0.663 38.688 38.000 0.042 0.000 1.395 247 I HN 0.163 nan 8.210 nan 0.000 0.545 248 R N 6.898 127.426 120.500 0.047 0.000 2.272 248 R HA 0.334 4.673 4.340 -0.002 0.000 0.334 248 R C -0.880 175.430 176.300 0.016 0.000 1.117 248 R CA -0.479 55.635 56.100 0.024 0.000 0.966 248 R CB 0.378 30.696 30.300 0.029 0.000 1.049 248 R HN 0.494 nan 8.270 nan 0.000 0.477 249 V N 4.840 124.754 119.914 -0.000 0.000 2.686 249 V HA 0.219 4.337 4.120 -0.002 0.000 0.295 249 V C 0.586 176.673 176.094 -0.011 0.000 1.055 249 V CA -0.102 62.197 62.300 -0.001 0.000 1.050 249 V CB 1.226 33.045 31.823 -0.006 0.000 0.984 249 V HN 0.720 nan 8.190 nan 0.000 0.482 250 R N 1.907 122.402 120.500 -0.007 0.000 2.721 250 R HA 0.312 4.650 4.340 -0.002 0.000 0.272 250 R C -0.009 176.281 176.300 -0.016 0.000 1.721 250 R CA -0.191 55.884 56.100 -0.043 0.000 1.325 250 R CB 1.082 31.320 30.300 -0.103 0.000 1.271 250 R HN 1.005 nan 8.270 nan 0.000 0.556 251 T N -0.386 114.172 114.554 0.007 0.000 2.828 251 T HA 0.149 4.498 4.350 -0.002 0.000 0.290 251 T C 0.630 175.304 174.700 -0.043 0.000 1.019 251 T CA -0.494 61.625 62.100 0.032 0.000 1.031 251 T CB 0.563 69.468 68.868 0.062 0.000 1.001 251 T HN 0.571 nan 8.240 nan 0.000 0.531 252 N N -0.370 118.275 118.700 -0.092 0.000 2.716 252 N HA -0.145 4.593 4.740 -0.002 0.000 0.250 252 N C -1.028 174.425 175.510 -0.095 0.000 1.033 252 N CA 0.454 53.435 53.050 -0.114 0.000 0.727 252 N CB -1.209 37.234 38.487 -0.074 0.000 0.950 252 N HN 0.718 nan 8.380 nan 0.000 0.541 253 L N 0.350 121.514 121.223 -0.097 0.000 2.422 253 L HA 0.631 4.970 4.340 -0.002 0.000 0.264 253 L C -0.721 176.153 176.870 0.008 0.000 0.984 253 L CA -0.632 54.167 54.840 -0.067 0.000 0.819 253 L CB 2.167 44.122 42.059 -0.173 0.000 1.330 253 L HN 0.144 nan 8.230 nan 0.000 0.410 254 N N 3.619 122.384 118.700 0.108 0.000 2.425 254 N HA 0.617 5.355 4.740 -0.002 0.000 0.289 254 N C -2.952 172.710 175.510 0.253 0.000 1.074 254 N CA -1.401 51.740 53.050 0.153 0.000 0.905 254 N CB 2.937 41.459 38.487 0.059 0.000 1.586 254 N HN 0.214 nan 8.380 nan 0.000 0.490 255 P HA 0.232 nan 4.420 nan 0.000 0.272 255 P C -0.104 177.218 177.300 0.036 0.000 1.223 255 P CA -0.054 63.084 63.100 0.063 0.000 0.784 255 P CB 0.939 32.611 31.700 -0.047 0.000 0.923 256 T N -2.346 112.211 114.554 0.004 0.000 3.098 256 T HA 0.206 4.554 4.350 -0.002 0.000 0.256 256 T C 0.233 174.931 174.700 -0.004 0.000 0.921 256 T CA 0.004 62.112 62.100 0.015 0.000 0.916 256 T CB 0.359 69.245 68.868 0.029 0.000 1.246 256 T HN 0.257 nan 8.240 nan 0.000 0.511 257 K N 0.919 121.312 120.400 -0.012 0.000 2.482 257 K HA 0.696 5.014 4.320 -0.002 0.000 0.251 257 K C -2.041 174.577 176.600 0.029 0.000 0.936 257 K CA -0.839 55.427 56.287 -0.035 0.000 0.791 257 K CB 2.021 34.400 32.500 -0.203 0.000 1.213 257 K HN 0.253 nan 8.250 nan 0.000 0.428 258 I N 2.406 122.997 120.570 0.036 0.000 2.533 258 I HA 0.312 4.481 4.170 -0.002 0.000 0.290 258 I C -0.496 175.592 176.117 -0.049 0.000 1.056 258 I CA -0.640 60.677 61.300 0.029 0.000 1.057 258 I CB 2.332 40.359 38.000 0.045 0.000 1.240 258 I HN 0.631 nan 8.210 nan 0.000 0.423 259 T N 1.259 115.726 114.554 -0.144 0.000 2.909 259 T HA 0.537 4.885 4.350 -0.002 0.000 0.299 259 T C -0.717 173.690 174.700 -0.488 0.000 1.073 259 T CA -1.071 60.815 62.100 -0.356 0.000 0.999 259 T CB 2.206 71.006 68.868 -0.114 0.000 1.098 259 T HN 0.455 nan 8.240 nan 0.000 0.477 260 K N 1.113 121.063 120.400 -0.750 0.000 2.098 260 K HA 0.521 4.840 4.320 -0.002 0.000 0.261 260 K C -0.272 176.205 176.600 -0.205 0.000 0.987 260 K CA -0.615 55.388 56.287 -0.474 0.000 0.916 260 K CB 0.658 32.885 32.500 -0.455 0.000 1.039 260 K HN 0.588 nan 8.250 nan 0.000 0.455 261 N N 0.726 119.354 118.700 -0.120 0.000 2.725 261 N HA 0.136 4.875 4.740 -0.002 0.000 0.312 261 N C -0.354 175.128 175.510 -0.048 0.000 1.295 261 N CA -0.529 52.472 53.050 -0.081 0.000 0.914 261 N CB 0.586 39.032 38.487 -0.069 0.000 1.177 261 N HN 0.429 nan 8.380 nan 0.000 0.601 262 E N -0.012 120.163 120.200 -0.041 0.000 2.403 262 E HA 0.029 4.377 4.350 -0.002 0.000 0.187 262 E C -0.443 176.149 176.600 -0.013 0.000 1.073 262 E CA 0.278 56.664 56.400 -0.023 0.000 0.888 262 E CB -0.184 29.501 29.700 -0.025 0.000 1.035 262 E HN 0.501 nan 8.360 nan 0.000 0.471 263 D N -3.311 117.081 120.400 -0.014 0.000 2.516 263 D HA 0.154 4.793 4.640 -0.002 0.000 0.241 263 D C 1.285 177.585 176.300 0.000 0.000 1.246 263 D CA 0.572 54.568 54.000 -0.006 0.000 0.808 263 D CB 0.226 41.020 40.800 -0.010 0.000 1.147 263 D HN 0.115 nan 8.370 nan 0.000 0.527 264 G N 1.309 110.110 108.800 0.001 0.000 2.313 264 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.215 264 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.215 264 G C 0.475 175.377 174.900 0.002 0.000 1.023 264 G CA 0.248 45.356 45.100 0.014 0.000 0.626 264 G HN 0.880 nan 8.290 nan 0.000 0.503 265 S N 0.867 116.560 115.700 -0.012 0.000 2.563 265 S HA 0.444 4.912 4.470 -0.002 0.000 0.284 265 S C 0.028 174.611 174.600 -0.028 0.000 1.331 265 S CA 0.589 58.779 58.200 -0.016 0.000 1.047 265 S CB 0.917 64.106 63.200 -0.020 0.000 0.859 265 S HN 0.605 nan 8.310 nan 0.000 0.514 266 N N 0.676 119.366 118.700 -0.016 0.000 2.430 266 N HA 0.357 5.095 4.740 -0.002 0.000 0.292 266 N C -1.033 174.479 175.510 0.004 0.000 1.051 266 N CA -0.556 52.468 53.050 -0.042 0.000 0.917 266 N CB 0.785 39.253 38.487 -0.031 0.000 1.164 266 N HN 0.777 nan 8.380 nan 0.000 0.484 267 H N 0.818 119.811 119.070 -0.127 0.000 2.552 267 H HA 0.490 5.044 4.556 -0.002 0.000 0.311 267 H C -1.075 174.187 175.328 -0.110 0.000 1.071 267 H CA -0.505 55.467 56.048 -0.126 0.000 1.307 267 H CB 0.484 30.181 29.762 -0.109 0.000 1.416 267 H HN 0.197 nan 8.280 nan 0.000 0.464 268 V N 6.363 125.994 119.914 -0.471 0.000 2.459 268 V HA 0.216 4.335 4.120 -0.002 0.000 0.295 268 V C -0.188 175.482 176.094 -0.707 0.000 1.029 268 V CA -0.805 61.232 62.300 -0.437 0.000 0.874 268 V CB 1.383 32.969 31.823 -0.395 0.000 0.985 268 V HN 0.846 nan 8.190 nan 0.000 0.438 269 H N 4.415 123.204 119.070 -0.468 0.000 2.511 269 H HA 0.475 5.030 4.556 -0.002 0.000 0.328 269 H C -0.735 174.395 175.328 -0.331 0.000 1.044 269 H CA -0.188 55.667 56.048 -0.321 0.000 1.212 269 H CB 1.576 31.261 29.762 -0.128 0.000 1.428 269 H HN 0.482 nan 8.280 nan 0.000 0.483 270 F N 0.914 120.903 119.950 0.064 0.000 2.355 270 F HA 0.092 4.617 4.527 -0.002 0.000 0.340 270 F C 1.766 177.590 175.800 0.041 0.000 1.067 270 F CA -0.701 57.324 58.000 0.042 0.000 1.116 270 F CB 0.500 39.511 39.000 0.019 0.000 1.582 270 F HN 0.411 nan 8.300 nan 0.000 0.512 271 N N 0.490 119.359 118.700 0.282 0.000 2.173 271 N HA -0.126 4.613 4.740 -0.002 0.000 0.184 271 N C 1.222 176.794 175.510 0.103 0.000 1.025 271 N CA 1.402 54.535 53.050 0.137 0.000 0.852 271 N CB -0.541 37.997 38.487 0.085 0.000 0.998 271 N HN 0.572 nan 8.380 nan 0.000 0.427 272 D N -0.844 119.613 120.400 0.094 0.000 2.371 272 D HA 0.027 4.666 4.640 -0.002 0.000 0.221 272 D C 1.131 177.474 176.300 0.072 0.000 0.986 272 D CA 1.017 55.050 54.000 0.055 0.000 0.899 272 D CB -0.351 40.457 40.800 0.014 0.000 0.902 272 D HN 0.325 nan 8.370 nan 0.000 0.530 273 G N -0.013 108.857 108.800 0.116 0.000 2.195 273 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.224 273 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.224 273 G C 0.506 175.474 174.900 0.113 0.000 0.990 273 G CA 0.342 45.508 45.100 0.110 0.000 0.639 273 G HN 0.755 nan 8.290 nan 0.000 0.514 274 T N -0.905 113.732 114.554 0.138 0.000 2.860 274 T HA 0.580 4.928 4.350 -0.002 0.000 0.299 274 T C -0.154 174.599 174.700 0.088 0.000 1.045 274 T CA 0.249 62.421 62.100 0.120 0.000 1.071 274 T CB 2.024 70.966 68.868 0.123 0.000 0.985 274 T HN 0.396 nan 8.240 nan 0.000 0.537 275 E N 0.728 120.900 120.200 -0.046 0.000 2.241 275 E HA 0.426 4.774 4.350 -0.002 0.000 0.263 275 E C -0.743 175.693 176.600 -0.272 0.000 0.882 275 E CA -0.673 55.526 56.400 -0.335 0.000 0.769 275 E CB 1.979 31.447 29.700 -0.388 0.000 1.185 275 E HN 0.667 nan 8.360 nan 0.000 0.415 276 E N 1.674 121.655 120.200 -0.364 0.000 2.369 276 E HA 0.312 4.660 4.350 -0.002 0.000 0.270 276 E C -1.370 174.934 176.600 -0.494 0.000 0.909 276 E CA -0.957 55.250 56.400 -0.323 0.000 0.775 276 E CB 1.988 31.574 29.700 -0.190 0.000 1.270 276 E HN 0.321 nan 8.360 nan 0.000 0.445 277 D N 1.011 121.159 120.400 -0.419 0.000 2.349 277 D HA 0.305 4.944 4.640 -0.002 0.000 0.232 277 D C -1.400 174.641 176.300 -0.431 0.000 1.071 277 D CA -0.059 53.772 54.000 -0.282 0.000 0.832 277 D CB 0.546 41.302 40.800 -0.073 0.000 1.086 277 D HN 0.169 nan 8.370 nan 0.000 0.504 278 Y N 1.068 121.335 120.300 -0.055 0.000 2.409 278 Y HA 0.235 4.783 4.550 -0.002 0.000 0.343 278 Y C 1.097 176.930 175.900 -0.112 0.000 0.973 278 Y CA -0.902 57.139 58.100 -0.097 0.000 1.064 278 Y CB 1.625 40.026 38.460 -0.098 0.000 1.207 278 Y HN 0.274 nan 8.280 nan 0.000 0.452 279 D N 0.604 121.010 120.400 0.010 0.000 2.144 279 D HA -0.083 4.555 4.640 -0.002 0.000 0.200 279 D C 0.096 176.361 176.300 -0.058 0.000 0.978 279 D CA 1.512 55.484 54.000 -0.047 0.000 0.833 279 D CB 0.432 41.173 40.800 -0.098 0.000 0.961 279 D HN 0.459 nan 8.370 nan 0.000 0.470 280 Q N -0.181 119.556 119.800 -0.104 0.000 2.389 280 Q HA 0.463 4.801 4.340 -0.002 0.000 0.277 280 Q C -1.168 174.715 176.000 -0.196 0.000 1.082 280 Q CA -0.648 55.061 55.803 -0.156 0.000 0.810 280 Q CB 3.416 31.992 28.738 -0.270 0.000 1.374 280 Q HN -0.071 nan 8.270 nan 0.000 0.422 281 V N 3.376 123.193 119.914 -0.162 0.000 2.447 281 V HA 0.536 4.655 4.120 -0.002 0.000 0.292 281 V C -0.981 175.016 176.094 -0.163 0.000 1.021 281 V CA -0.451 61.732 62.300 -0.195 0.000 0.850 281 V CB 1.492 33.232 31.823 -0.137 0.000 1.005 281 V HN 0.832 nan 8.190 nan 0.000 0.426 282 M N 7.128 126.609 119.600 -0.198 0.000 2.264 282 M HA 0.590 5.069 4.480 -0.002 0.000 0.352 282 M C -1.533 174.694 176.300 -0.123 0.000 1.173 282 M CA -0.642 54.559 55.300 -0.165 0.000 1.075 282 M CB 1.407 33.900 32.600 -0.178 0.000 1.621 282 M HN 0.628 nan 8.290 nan 0.000 0.457 283 L N 4.917 126.071 121.223 -0.114 0.000 2.276 283 L HA 0.511 4.850 4.340 -0.002 0.000 0.286 283 L C 0.111 176.930 176.870 -0.086 0.000 1.024 283 L CA -0.563 54.231 54.840 -0.076 0.000 0.826 283 L CB 1.215 43.241 42.059 -0.055 0.000 1.211 283 L HN 0.835 nan 8.230 nan 0.000 0.422 284 A N 3.839 126.631 122.820 -0.047 0.000 3.290 284 A HA 0.328 4.646 4.320 -0.002 0.000 0.297 284 A C 1.252 178.848 177.584 0.020 0.000 1.285 284 A CA -0.309 51.712 52.037 -0.027 0.000 1.060 284 A CB -0.263 18.736 19.000 -0.001 0.000 1.114 284 A HN 0.642 nan 8.150 nan 0.000 0.601 285 I N 0.164 120.740 120.570 0.011 0.000 2.286 285 I HA 0.093 4.261 4.170 -0.002 0.000 0.245 285 I C 1.391 177.539 176.117 0.053 0.000 1.104 285 I CA 1.753 63.077 61.300 0.040 0.000 1.397 285 I CB -1.396 36.621 38.000 0.028 0.000 1.072 285 I HN 0.510 nan 8.210 nan 0.000 0.417 286 G N 0.402 109.223 108.800 0.034 0.000 2.315 286 G HA2 0.351 4.309 3.960 -0.002 0.000 0.294 286 G HA3 0.351 4.309 3.960 -0.002 0.000 0.294 286 G C -1.019 173.897 174.900 0.026 0.000 1.300 286 G CA -0.969 44.159 45.100 0.047 0.000 0.843 286 G HN 0.039 nan 8.290 nan 0.000 0.527 287 R N 0.119 120.645 120.500 0.043 0.000 2.473 287 R HA 0.529 4.867 4.340 -0.002 0.000 0.303 287 R C -0.120 176.227 176.300 0.079 0.000 1.002 287 R CA -0.678 55.451 56.100 0.050 0.000 0.884 287 R CB 2.001 32.324 30.300 0.038 0.000 1.173 287 R HN 0.780 nan 8.270 nan 0.000 0.464 288 V N 1.078 121.056 119.914 0.107 0.000 2.546 288 V HA 0.461 4.579 4.120 -0.002 0.000 0.284 288 V C -2.299 173.873 176.094 0.130 0.000 1.050 288 V CA -2.694 59.671 62.300 0.109 0.000 0.981 288 V CB 0.850 32.738 31.823 0.109 0.000 0.990 288 V HN 0.505 nan 8.190 nan 0.000 0.474 289 P HA 0.109 nan 4.420 nan 0.000 0.262 289 P C -0.423 176.932 177.300 0.092 0.000 1.182 289 P CA 0.140 63.293 63.100 0.089 0.000 0.761 289 P CB 0.244 31.979 31.700 0.058 0.000 0.795 290 R N 2.906 123.467 120.500 0.102 0.000 2.419 290 R HA 0.220 4.558 4.340 -0.002 0.000 0.305 290 R C 0.216 176.528 176.300 0.021 0.000 1.242 290 R CA 0.206 56.345 56.100 0.064 0.000 1.105 290 R CB -0.427 29.925 30.300 0.087 0.000 1.116 290 R HN 0.555 nan 8.270 nan 0.000 0.523 291 S N 1.052 116.753 115.700 0.003 0.000 2.911 291 S HA -0.018 4.451 4.470 -0.002 0.000 0.261 291 S C 1.027 175.612 174.600 -0.025 0.000 1.021 291 S CA -0.570 57.626 58.200 -0.007 0.000 1.222 291 S CB 0.575 63.778 63.200 0.005 0.000 1.171 291 S HN 0.482 nan 8.310 nan 0.000 0.669 292 Q N 2.123 121.899 119.800 -0.041 0.000 2.167 292 Q HA 0.306 4.645 4.340 -0.002 0.000 0.202 292 Q C 1.880 177.836 176.000 -0.072 0.000 0.970 292 Q CA 1.805 57.577 55.803 -0.052 0.000 0.855 292 Q CB -0.385 28.317 28.738 -0.059 0.000 0.911 292 Q HN 0.787 nan 8.270 nan 0.000 0.438 293 A N -1.010 121.755 122.820 -0.091 0.000 2.267 293 A HA 0.176 4.494 4.320 -0.002 0.000 0.213 293 A C 1.404 178.943 177.584 -0.075 0.000 1.192 293 A CA -0.109 51.862 52.037 -0.110 0.000 0.851 293 A CB -0.047 18.851 19.000 -0.170 0.000 0.881 293 A HN 0.357 nan 8.150 nan 0.000 0.494 294 L N -0.790 120.405 121.223 -0.047 0.000 2.552 294 L HA -0.033 4.306 4.340 -0.002 0.000 0.227 294 L C 0.262 177.114 176.870 -0.030 0.000 1.146 294 L CA 0.229 55.053 54.840 -0.027 0.000 0.858 294 L CB -0.554 41.497 42.059 -0.013 0.000 0.969 294 L HN 0.495 nan 8.230 nan 0.000 0.451 295 Q N -0.058 119.718 119.800 -0.039 0.000 2.453 295 Q HA -0.205 4.133 4.340 -0.002 0.000 0.330 295 Q C 0.807 176.792 176.000 -0.024 0.000 1.417 295 Q CA -0.118 55.663 55.803 -0.036 0.000 0.902 295 Q CB -0.928 27.785 28.738 -0.042 0.000 1.154 295 Q HN 0.338 nan 8.270 nan 0.000 0.395 296 L N 0.793 122.004 121.223 -0.020 0.000 2.201 296 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 296 L C 2.367 179.228 176.870 -0.014 0.000 1.105 296 L CA 2.251 57.082 54.840 -0.015 0.000 0.775 296 L CB -1.144 40.908 42.059 -0.013 0.000 0.913 296 L HN 0.609 nan 8.230 nan 0.000 0.440 297 D N 0.345 120.736 120.400 -0.015 0.000 2.123 297 D HA -0.257 4.381 4.640 -0.002 0.000 0.196 297 D C 1.770 178.064 176.300 -0.010 0.000 0.992 297 D CA 1.144 55.136 54.000 -0.012 0.000 0.833 297 D CB -0.213 40.580 40.800 -0.013 0.000 0.954 297 D HN 0.293 nan 8.370 nan 0.000 0.455 298 K N 0.546 120.939 120.400 -0.011 0.000 2.103 298 K HA -0.022 4.297 4.320 -0.002 0.000 0.207 298 K C 2.181 178.779 176.600 -0.004 0.000 1.048 298 K CA 1.400 57.682 56.287 -0.008 0.000 0.930 298 K CB -0.067 32.427 32.500 -0.010 0.000 0.716 298 K HN 0.208 nan 8.250 nan 0.000 0.444 299 A N -0.004 122.813 122.820 -0.006 0.000 2.147 299 A HA 0.232 4.551 4.320 -0.002 0.000 0.211 299 A C 1.115 178.695 177.584 -0.007 0.000 1.160 299 A CA 0.680 52.714 52.037 -0.005 0.000 0.781 299 A CB 0.154 19.149 19.000 -0.009 0.000 0.842 299 A HN 0.347 nan 8.150 nan 0.000 0.475 300 G N -0.557 108.238 108.800 -0.008 0.000 2.303 300 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.260 300 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.260 300 G C -0.214 174.678 174.900 -0.013 0.000 1.106 300 G CA 0.036 45.131 45.100 -0.009 0.000 0.900 300 G HN 0.839 nan 8.290 nan 0.000 0.495 301 V N 0.838 120.743 119.914 -0.014 0.000 2.370 301 V HA 0.405 4.523 4.120 -0.002 0.000 0.279 301 V C 1.209 177.294 176.094 -0.016 0.000 1.029 301 V CA -0.830 61.459 62.300 -0.017 0.000 0.870 301 V CB 1.439 33.252 31.823 -0.016 0.000 0.984 301 V HN 0.459 nan 8.190 nan 0.000 0.451 302 R N 2.455 122.945 120.500 -0.018 0.000 2.404 302 R HA 0.220 4.558 4.340 -0.002 0.000 0.315 302 R C 0.307 176.600 176.300 -0.012 0.000 1.032 302 R CA 0.121 56.212 56.100 -0.014 0.000 0.992 302 R CB 0.617 30.907 30.300 -0.016 0.000 0.959 302 R HN 0.784 nan 8.270 nan 0.000 0.428 303 T N 1.797 116.346 114.554 -0.008 0.000 2.771 303 T HA 0.520 4.868 4.350 -0.002 0.000 0.281 303 T C 0.515 175.214 174.700 -0.002 0.000 0.982 303 T CA -0.383 61.714 62.100 -0.005 0.000 0.978 303 T CB 1.458 70.324 68.868 -0.004 0.000 0.930 303 T HN 0.670 nan 8.240 nan 0.000 0.447 304 G N 3.832 112.632 108.800 -0.000 0.000 2.851 304 G HA2 0.331 4.289 3.960 -0.002 0.000 0.208 304 G HA3 0.331 4.289 3.960 -0.002 0.000 0.208 304 G C -0.746 174.158 174.900 0.006 0.000 1.894 304 G CA -0.738 44.363 45.100 0.001 0.000 0.732 304 G HN 0.642 nan 8.290 nan 0.000 0.802 305 K N 1.733 122.137 120.400 0.007 0.000 2.245 305 K HA 0.305 4.624 4.320 -0.002 0.000 0.281 305 K C -0.246 176.366 176.600 0.019 0.000 1.079 305 K CA 0.325 56.619 56.287 0.013 0.000 1.000 305 K CB -0.381 32.125 32.500 0.011 0.000 1.038 305 K HN 0.496 nan 8.250 nan 0.000 0.430 306 N N 2.323 121.036 118.700 0.022 0.000 2.747 306 N HA -0.228 4.511 4.740 -0.002 0.000 0.249 306 N C 0.498 176.026 175.510 0.030 0.000 1.107 306 N CA 0.645 53.712 53.050 0.029 0.000 0.707 306 N CB -1.022 37.488 38.487 0.038 0.000 1.054 306 N HN 0.892 nan 8.380 nan 0.000 0.555 307 G N -2.252 106.561 108.800 0.020 0.000 2.157 307 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.248 307 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.248 307 G C 0.307 175.217 174.900 0.018 0.000 0.979 307 G CA 0.383 45.493 45.100 0.017 0.000 0.650 307 G HN 1.052 nan 8.290 nan 0.000 0.529 308 A N -0.258 122.573 122.820 0.018 0.000 2.483 308 A HA 0.593 4.911 4.320 -0.002 0.000 0.238 308 A C 0.740 178.328 177.584 0.006 0.000 1.070 308 A CA 0.515 52.562 52.037 0.015 0.000 0.770 308 A CB 0.736 19.744 19.000 0.013 0.000 1.008 308 A HN 1.201 nan 8.150 nan 0.000 0.497 309 V N 3.484 123.401 119.914 0.005 0.000 2.408 309 V HA 0.111 4.230 4.120 -0.002 0.000 0.267 309 V C 0.372 176.459 176.094 -0.011 0.000 1.047 309 V CA -0.215 62.083 62.300 -0.004 0.000 0.937 309 V CB 0.688 32.510 31.823 -0.003 0.000 0.999 309 V HN 0.938 nan 8.190 nan 0.000 0.472 310 Q N 3.730 123.520 119.800 -0.016 0.000 2.244 310 Q HA 0.313 4.652 4.340 -0.002 0.000 0.276 310 Q C -0.294 175.686 176.000 -0.032 0.000 1.122 310 Q CA 0.338 56.128 55.803 -0.022 0.000 0.920 310 Q CB 0.812 29.537 28.738 -0.021 0.000 1.186 310 Q HN 0.793 nan 8.270 nan 0.000 0.393 311 V N -0.318 119.577 119.914 -0.031 0.000 3.001 311 V HA 0.726 4.845 4.120 -0.002 0.000 0.314 311 V C -0.380 175.700 176.094 -0.023 0.000 1.099 311 V CA -1.213 61.066 62.300 -0.035 0.000 0.989 311 V CB 2.218 34.030 31.823 -0.017 0.000 1.040 311 V HN 0.728 nan 8.190 nan 0.000 0.434 312 D N 2.090 122.486 120.400 -0.008 0.000 2.507 312 D HA 0.626 5.265 4.640 -0.002 0.000 0.280 312 D C 1.220 177.544 176.300 0.039 0.000 1.219 312 D CA -0.017 53.998 54.000 0.025 0.000 1.085 312 D CB 0.826 41.663 40.800 0.062 0.000 1.134 312 D HN 0.760 nan 8.370 nan 0.000 0.583 313 A N -1.530 121.316 122.820 0.044 0.000 2.121 313 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 313 A C 1.104 178.599 177.584 -0.148 0.000 1.154 313 A CA 0.888 52.885 52.037 -0.067 0.000 0.679 313 A CB -0.945 17.965 19.000 -0.150 0.000 0.795 313 A HN 0.578 nan 8.150 nan 0.000 0.458 314 Y N -0.933 119.424 120.300 0.094 0.000 2.555 314 Y HA 0.244 4.793 4.550 -0.002 0.000 0.259 314 Y C 1.248 177.294 175.900 0.243 0.000 1.179 314 Y CA 0.309 58.504 58.100 0.158 0.000 1.230 314 Y CB 0.262 38.813 38.460 0.152 0.000 1.146 314 Y HN 0.297 nan 8.280 nan 0.000 0.526 315 S N -0.790 115.056 115.700 0.243 0.000 2.857 315 S HA -0.269 4.199 4.470 -0.002 0.000 0.268 315 S C 0.498 175.082 174.600 -0.026 0.000 1.297 315 S CA 0.964 59.283 58.200 0.198 0.000 1.280 315 S CB -1.176 62.229 63.200 0.342 0.000 1.562 315 S HN 0.548 nan 8.310 nan 0.000 0.661 316 K N 2.961 123.194 120.400 -0.278 0.000 2.368 316 K HA 0.340 4.659 4.320 -0.002 0.000 0.282 316 K C 0.953 177.334 176.600 -0.366 0.000 1.035 316 K CA 0.585 56.383 56.287 -0.814 0.000 0.973 316 K CB 0.560 32.674 32.500 -0.643 0.000 0.957 316 K HN 0.406 nan 8.250 nan 0.000 0.474 317 T N 0.085 114.436 114.554 -0.338 0.000 2.865 317 T HA 0.051 4.400 4.350 -0.002 0.000 0.302 317 T C 1.416 176.045 174.700 -0.118 0.000 1.078 317 T CA 0.109 62.115 62.100 -0.156 0.000 0.942 317 T CB 0.713 69.521 68.868 -0.099 0.000 1.387 317 T HN 0.604 nan 8.240 nan 0.000 0.557 318 S N -0.878 114.780 115.700 -0.070 0.000 2.442 318 S HA 0.028 4.497 4.470 -0.002 0.000 0.236 318 S C 0.751 175.326 174.600 -0.043 0.000 1.007 318 S CA 0.132 58.304 58.200 -0.048 0.000 0.965 318 S CB -0.740 62.441 63.200 -0.031 0.000 0.773 318 S HN 0.596 nan 8.310 nan 0.000 0.504 319 V N 2.712 122.598 119.914 -0.047 0.000 2.427 319 V HA 0.271 4.390 4.120 -0.002 0.000 0.286 319 V C 0.896 176.971 176.094 -0.031 0.000 1.034 319 V CA -0.716 61.566 62.300 -0.031 0.000 0.893 319 V CB 1.544 33.351 31.823 -0.027 0.000 0.982 319 V HN 0.199 nan 8.190 nan 0.000 0.452 320 D N 3.160 123.560 120.400 -0.000 0.000 2.178 320 D HA -0.146 4.492 4.640 -0.002 0.000 0.201 320 D C 1.523 177.934 176.300 0.184 0.000 0.980 320 D CA 1.706 55.734 54.000 0.045 0.000 0.842 320 D CB 0.260 41.095 40.800 0.058 0.000 0.948 320 D HN 0.794 nan 8.370 nan 0.000 0.472 321 N N 0.456 119.251 118.700 0.158 0.000 2.325 321 N HA -0.032 4.707 4.740 -0.002 0.000 0.182 321 N C 0.626 176.395 175.510 0.432 0.000 1.088 321 N CA 0.005 53.236 53.050 0.301 0.000 0.879 321 N CB 0.216 38.640 38.487 -0.106 0.000 0.983 321 N HN 0.150 nan 8.380 nan 0.000 0.471 322 I N 1.185 121.892 120.570 0.229 0.000 2.365 322 I HA 0.238 4.407 4.170 -0.002 0.000 0.291 322 I C -0.728 175.497 176.117 0.180 0.000 1.004 322 I CA -0.655 60.763 61.300 0.198 0.000 1.311 322 I CB 0.559 38.587 38.000 0.046 0.000 1.401 322 I HN -0.129 nan 8.210 nan 0.000 0.491 323 Y N 3.865 124.188 120.300 0.038 0.000 2.605 323 Y HA 0.792 5.341 4.550 -0.002 0.000 0.343 323 Y C -0.050 175.793 175.900 -0.094 0.000 1.036 323 Y CA -0.986 57.106 58.100 -0.013 0.000 1.065 323 Y CB 2.198 40.641 38.460 -0.029 0.000 1.288 323 Y HN 0.545 nan 8.280 nan 0.000 0.481 324 A N 2.417 125.269 122.820 0.054 0.000 2.488 324 A HA 0.861 5.180 4.320 -0.002 0.000 0.298 324 A C -1.371 176.220 177.584 0.011 0.000 1.044 324 A CA -0.559 51.478 52.037 0.000 0.000 0.693 324 A CB 0.904 19.905 19.000 0.001 0.000 1.272 324 A HN 0.726 nan 8.150 nan 0.000 0.402 325 I N -0.900 119.663 120.570 -0.012 0.000 3.174 325 I HA 0.962 5.131 4.170 -0.002 0.000 0.313 325 I C 0.533 176.668 176.117 0.030 0.000 1.155 325 I CA -0.331 60.981 61.300 0.020 0.000 0.977 325 I CB 1.990 39.991 38.000 0.002 0.000 1.248 325 I HN 1.955 nan 8.210 nan 0.000 0.453 326 G N 2.588 111.419 108.800 0.052 0.000 2.593 326 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.237 326 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.237 326 G C -0.053 174.881 174.900 0.056 0.000 1.312 326 G CA 0.536 45.667 45.100 0.052 0.000 0.896 326 G HN 0.824 nan 8.290 nan 0.000 0.574 327 D N -0.568 119.864 120.400 0.054 0.000 2.263 327 D HA -0.018 4.620 4.640 -0.002 0.000 0.208 327 D C 2.432 178.766 176.300 0.056 0.000 0.971 327 D CA 1.219 55.253 54.000 0.056 0.000 0.867 327 D CB -0.176 40.661 40.800 0.063 0.000 0.929 327 D HN 0.473 nan 8.370 nan 0.000 0.492 328 V N 0.985 120.931 119.914 0.053 0.000 2.759 328 V HA -0.182 3.937 4.120 -0.002 0.000 0.256 328 V C 2.180 178.294 176.094 0.034 0.000 1.080 328 V CA 2.263 64.590 62.300 0.046 0.000 1.101 328 V CB -0.527 31.319 31.823 0.038 0.000 0.698 328 V HN 0.390 nan 8.190 nan 0.000 0.477 329 T N -3.084 111.490 114.554 0.034 0.000 3.067 329 T HA 0.005 4.354 4.350 -0.002 0.000 0.257 329 T C 1.230 175.940 174.700 0.017 0.000 1.105 329 T CA 0.691 62.805 62.100 0.023 0.000 1.104 329 T CB -0.385 68.500 68.868 0.029 0.000 0.925 329 T HN 0.475 nan 8.240 nan 0.000 0.498 330 N N 0.885 119.603 118.700 0.030 0.000 2.747 330 N HA -0.183 4.556 4.740 -0.002 0.000 0.249 330 N C 0.528 176.046 175.510 0.014 0.000 1.107 330 N CA 0.739 53.805 53.050 0.027 0.000 0.707 330 N CB -1.253 37.249 38.487 0.025 0.000 1.054 330 N HN 0.648 nan 8.380 nan 0.000 0.555 331 R N -1.107 119.404 120.500 0.019 0.000 2.029 331 R HA 0.287 4.626 4.340 -0.002 0.000 0.210 331 R C 0.146 176.484 176.300 0.064 0.000 1.272 331 R CA 1.286 57.380 56.100 -0.011 0.000 0.998 331 R CB 0.130 30.375 30.300 -0.092 0.000 0.823 331 R HN 0.047 nan 8.270 nan 0.000 0.481 332 V N 2.009 122.016 119.914 0.154 0.000 2.349 332 V HA 0.248 4.366 4.120 -0.002 0.000 0.284 332 V C -0.273 175.861 176.094 0.066 0.000 1.014 332 V CA -0.269 62.102 62.300 0.117 0.000 0.826 332 V CB 1.547 33.464 31.823 0.155 0.000 1.009 332 V HN 0.358 nan 8.190 nan 0.000 0.431 333 M N 6.674 126.288 119.600 0.024 0.000 3.442 333 M HA 0.389 4.868 4.480 -0.002 0.000 0.232 333 M C -0.882 175.398 176.300 -0.033 0.000 1.508 333 M CA 0.623 55.924 55.300 0.001 0.000 1.647 333 M CB -0.488 32.107 32.600 -0.009 0.000 1.126 333 M HN 0.475 nan 8.290 nan 0.000 0.557 334 L N -0.922 120.297 121.223 -0.008 0.000 2.327 334 L HA 0.468 4.806 4.340 -0.002 0.000 0.258 334 L C 1.161 178.037 176.870 0.011 0.000 1.024 334 L CA -0.717 54.117 54.840 -0.010 0.000 0.825 334 L CB 2.038 44.095 42.059 -0.004 0.000 1.386 334 L HN 0.192 nan 8.230 nan 0.000 0.417 335 T N 0.369 114.934 114.554 0.017 0.000 2.674 335 T HA -0.044 4.304 4.350 -0.002 0.000 0.265 335 T C -1.222 173.490 174.700 0.019 0.000 1.039 335 T CA 1.722 63.835 62.100 0.021 0.000 1.150 335 T CB -0.617 68.265 68.868 0.023 0.000 0.864 335 T HN 0.474 nan 8.240 nan 0.000 0.427 336 P HA 0.110 nan 4.420 nan 0.000 0.229 336 P C 1.384 178.683 177.300 -0.002 0.000 1.160 336 P CA 0.310 63.418 63.100 0.012 0.000 0.777 336 P CB -0.133 31.577 31.700 0.016 0.000 0.814 337 V N 0.630 120.539 119.914 -0.008 0.000 2.283 337 V HA -0.201 3.917 4.120 -0.002 0.000 0.243 337 V C 2.544 178.630 176.094 -0.014 0.000 1.039 337 V CA 2.252 64.530 62.300 -0.036 0.000 1.016 337 V CB -1.668 30.137 31.823 -0.029 0.000 0.650 337 V HN 0.096 nan 8.190 nan 0.000 0.449 338 A N -0.113 122.716 122.820 0.015 0.000 1.940 338 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 338 A C 2.176 179.783 177.584 0.038 0.000 1.176 338 A CA 1.944 54.000 52.037 0.032 0.000 0.631 338 A CB -0.607 18.414 19.000 0.035 0.000 0.814 338 A HN 0.521 nan 8.150 nan 0.000 0.446 339 I N -0.426 120.162 120.570 0.032 0.000 2.226 339 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 339 I C 2.427 178.574 176.117 0.049 0.000 1.100 339 I CA 1.779 63.103 61.300 0.041 0.000 1.374 339 I CB -0.404 37.614 38.000 0.029 0.000 1.057 339 I HN 0.456 nan 8.210 nan 0.000 0.413 340 N N 0.890 119.606 118.700 0.025 0.000 2.142 340 N HA -0.198 4.541 4.740 -0.002 0.000 0.186 340 N C 1.767 177.302 175.510 0.042 0.000 1.023 340 N CA 1.353 54.415 53.050 0.020 0.000 0.852 340 N CB 0.022 38.495 38.487 -0.024 0.000 0.998 340 N HN 0.265 nan 8.380 nan 0.000 0.424 341 E N -0.948 119.275 120.200 0.038 0.000 2.118 341 E HA -0.119 4.229 4.350 -0.002 0.000 0.195 341 E C 1.881 178.569 176.600 0.146 0.000 0.992 341 E CA 1.049 57.499 56.400 0.083 0.000 0.804 341 E CB -0.270 29.478 29.700 0.081 0.000 0.741 341 E HN 0.537 nan 8.360 nan 0.000 0.458 342 G N 0.964 109.843 108.800 0.132 0.000 2.394 342 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.214 342 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.214 342 G C 1.678 176.731 174.900 0.256 0.000 1.176 342 G CA 0.684 45.898 45.100 0.190 0.000 0.786 342 G HN 0.337 nan 8.290 nan 0.000 0.533 343 A N 1.111 124.036 122.820 0.174 0.000 1.933 343 A HA 0.302 4.621 4.320 -0.002 0.000 0.218 343 A C 2.746 180.413 177.584 0.138 0.000 1.175 343 A CA 2.143 54.273 52.037 0.155 0.000 0.628 343 A CB -0.630 18.439 19.000 0.115 0.000 0.814 343 A HN 0.721 nan 8.150 nan 0.000 0.444 344 A N -1.111 121.791 122.820 0.137 0.000 1.968 344 A HA 0.043 4.362 4.320 -0.002 0.000 0.217 344 A C 2.006 179.679 177.584 0.149 0.000 1.169 344 A CA 1.340 53.453 52.037 0.126 0.000 0.638 344 A CB -0.675 18.389 19.000 0.107 0.000 0.812 344 A HN 0.778 nan 8.150 nan 0.000 0.446 345 F N 0.690 120.667 119.950 0.044 0.000 2.102 345 F HA -0.160 4.366 4.527 -0.002 0.000 0.298 345 F C 2.054 177.776 175.800 -0.130 0.000 1.105 345 F CA 2.065 60.045 58.000 -0.033 0.000 1.239 345 F CB -0.322 38.663 39.000 -0.024 0.000 0.991 345 F HN 0.019 nan 8.300 nan 0.000 0.474 346 V N 1.030 120.776 119.914 -0.281 0.000 2.261 346 V HA -0.314 3.805 4.120 -0.002 0.000 0.246 346 V C 2.284 178.190 176.094 -0.313 0.000 1.047 346 V CA 2.444 64.540 62.300 -0.340 0.000 1.015 346 V CB -0.839 31.003 31.823 0.032 0.000 0.642 346 V HN 0.381 nan 8.190 nan 0.000 0.446 347 E N -0.220 119.915 120.200 -0.109 0.000 2.130 347 E HA -0.211 4.137 4.350 -0.002 0.000 0.196 347 E C 2.232 178.754 176.600 -0.130 0.000 0.998 347 E CA 1.912 58.284 56.400 -0.047 0.000 0.806 347 E CB -0.292 29.431 29.700 0.039 0.000 0.738 347 E HN 0.633 nan 8.360 nan 0.000 0.459 348 T N 0.464 114.905 114.554 -0.188 0.000 2.639 348 T HA -0.141 4.208 4.350 -0.002 0.000 0.261 348 T C 2.218 176.682 174.700 -0.394 0.000 1.053 348 T CA 1.834 63.813 62.100 -0.201 0.000 1.158 348 T CB -0.298 68.523 68.868 -0.078 0.000 0.863 348 T HN 0.194 nan 8.240 nan 0.000 0.413 349 V N -1.118 118.345 119.914 -0.751 0.000 2.379 349 V HA 0.140 4.259 4.120 -0.002 0.000 0.243 349 V C 2.000 177.542 176.094 -0.920 0.000 1.035 349 V CA 1.265 62.952 62.300 -1.021 0.000 1.035 349 V CB -1.064 29.684 31.823 -1.792 0.000 0.673 349 V HN 0.324 nan 8.190 nan 0.000 0.457 350 F N 2.079 121.645 119.950 -0.641 0.000 2.656 350 F HA 0.491 5.016 4.527 -0.002 0.000 0.291 350 F C 2.424 177.881 175.800 -0.572 0.000 1.122 350 F CA 0.677 58.319 58.000 -0.597 0.000 1.427 350 F CB -0.711 37.835 39.000 -0.756 0.000 1.125 350 F HN 0.259 nan 8.300 nan 0.000 0.583 351 G N -0.858 107.755 108.800 -0.311 0.000 2.603 351 G HA2 0.336 4.295 3.960 -0.002 0.000 0.214 351 G HA3 0.336 4.295 3.960 -0.002 0.000 0.214 351 G C 1.705 176.631 174.900 0.044 0.000 1.140 351 G CA 0.705 45.842 45.100 0.062 0.000 0.800 351 G HN 0.570 nan 8.290 nan 0.000 0.533 352 G N 0.295 109.062 108.800 -0.056 0.000 3.206 352 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 352 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 352 G C 0.532 175.409 174.900 -0.037 0.000 1.350 352 G CA 0.256 45.333 45.100 -0.039 0.000 0.836 352 G HN 0.541 nan 8.290 nan 0.000 0.548 353 K N 3.362 123.760 120.400 -0.003 0.000 2.278 353 K HA 0.395 4.714 4.320 -0.002 0.000 0.289 353 K C -2.134 174.478 176.600 0.019 0.000 1.080 353 K CA -1.026 55.267 56.287 0.012 0.000 0.934 353 K CB 1.231 33.751 32.500 0.032 0.000 1.093 353 K HN 0.322 nan 8.250 nan 0.000 0.459 354 P HA 0.181 nan 4.420 nan 0.000 0.274 354 P C -0.740 176.701 177.300 0.235 0.000 1.237 354 P CA -0.477 62.669 63.100 0.078 0.000 0.793 354 P CB 1.011 32.671 31.700 -0.067 0.000 0.977 355 R N 0.526 121.250 120.500 0.374 0.000 2.579 355 R HA 0.604 4.943 4.340 -0.002 0.000 0.260 355 R C -1.690 174.647 176.300 0.061 0.000 1.103 355 R CA -0.629 55.610 56.100 0.232 0.000 0.942 355 R CB 2.225 32.594 30.300 0.114 0.000 1.251 355 R HN 0.608 nan 8.270 nan 0.000 0.450 356 A N 2.030 124.719 122.820 -0.219 0.000 2.325 356 A HA 0.596 4.915 4.320 -0.002 0.000 0.333 356 A C -0.416 177.082 177.584 -0.143 0.000 1.155 356 A CA -0.391 51.404 52.037 -0.402 0.000 0.814 356 A CB 1.289 19.866 19.000 -0.706 0.000 1.206 356 A HN 0.564 nan 8.150 nan 0.000 0.482 357 T N 1.733 116.239 114.554 -0.081 0.000 2.794 357 T HA 0.198 4.547 4.350 -0.002 0.000 0.296 357 T C -0.361 174.289 174.700 -0.084 0.000 0.949 357 T CA 0.254 62.299 62.100 -0.091 0.000 1.101 357 T CB 0.335 69.120 68.868 -0.139 0.000 0.905 357 T HN 0.593 nan 8.240 nan 0.000 0.516 358 D N 1.848 122.186 120.400 -0.103 0.000 2.352 358 D HA 0.094 4.733 4.640 -0.002 0.000 0.245 358 D C 0.682 176.922 176.300 -0.100 0.000 1.224 358 D CA -0.071 53.902 54.000 -0.045 0.000 0.879 358 D CB 0.500 41.282 40.800 -0.029 0.000 1.057 358 D HN 0.557 nan 8.370 nan 0.000 0.491 359 H N 0.584 119.646 119.070 -0.013 0.000 2.551 359 H HA 0.085 4.640 4.556 -0.002 0.000 0.266 359 H C 0.643 175.969 175.328 -0.002 0.000 0.964 359 H CA 0.562 56.607 56.048 -0.006 0.000 1.180 359 H CB 0.387 30.144 29.762 -0.007 0.000 1.408 359 H HN 0.311 nan 8.280 nan 0.000 0.563 360 T N -1.147 113.462 114.554 0.092 0.000 2.922 360 T HA 0.252 4.601 4.350 -0.002 0.000 0.285 360 T C 0.239 174.955 174.700 0.027 0.000 1.005 360 T CA -1.041 61.092 62.100 0.056 0.000 1.061 360 T CB 1.434 70.333 68.868 0.051 0.000 1.007 360 T HN 0.250 nan 8.240 nan 0.000 0.502 361 K N -0.134 120.277 120.400 0.018 0.000 3.096 361 K HA -0.099 4.219 4.320 -0.002 0.000 0.266 361 K C -0.712 175.887 176.600 -0.001 0.000 1.043 361 K CA 0.155 56.445 56.287 0.004 0.000 0.758 361 K CB -1.996 30.508 32.500 0.006 0.000 1.260 361 K HN 0.528 nan 8.250 nan 0.000 0.481 362 V N 1.114 121.028 119.914 0.000 0.000 2.348 362 V HA 0.401 4.520 4.120 -0.002 0.000 0.270 362 V C 0.714 176.810 176.094 0.003 0.000 1.037 362 V CA -0.397 61.901 62.300 -0.002 0.000 0.872 362 V CB 1.329 33.150 31.823 -0.004 0.000 1.002 362 V HN 0.403 nan 8.190 nan 0.000 0.464 363 A N 5.345 128.167 122.820 0.003 0.000 2.454 363 A HA 0.546 4.864 4.320 -0.002 0.000 0.260 363 A C 0.351 177.954 177.584 0.031 0.000 1.106 363 A CA -0.082 51.959 52.037 0.008 0.000 0.780 363 A CB -0.181 18.821 19.000 0.003 0.000 1.044 363 A HN 1.237 nan 8.150 nan 0.000 0.498 364 C N 0.578 119.910 119.300 0.053 0.000 3.108 364 C HA 1.020 5.478 4.460 -0.002 0.000 0.321 364 C C 0.126 175.168 174.990 0.086 0.000 1.357 364 C CA -0.148 58.926 59.018 0.094 0.000 1.562 364 C CB 1.102 28.932 27.740 0.151 0.000 2.003 364 C HN 1.665 nan 8.230 nan 0.000 0.460 365 A N 0.086 122.945 122.820 0.064 0.000 2.515 365 A HA 0.855 5.174 4.320 -0.002 0.000 0.296 365 A C -1.329 176.194 177.584 -0.103 0.000 1.094 365 A CA -0.505 51.450 52.037 -0.138 0.000 0.718 365 A CB 1.419 20.131 19.000 -0.480 0.000 1.307 365 A HN 1.585 nan 8.150 nan 0.000 0.408 366 V N 1.020 120.779 119.914 -0.259 0.000 2.378 366 V HA 0.334 4.453 4.120 -0.002 0.000 0.288 366 V C -0.938 174.973 176.094 -0.304 0.000 1.016 366 V CA -0.068 62.119 62.300 -0.189 0.000 0.840 366 V CB 0.710 32.321 31.823 -0.352 0.000 0.994 366 V HN 0.718 nan 8.190 nan 0.000 0.431 367 F N 3.028 122.983 119.950 0.009 0.000 2.833 367 F HA 0.206 4.731 4.527 -0.003 0.000 0.327 367 F C 1.493 177.257 175.800 -0.059 0.000 1.184 367 F CA -0.257 57.726 58.000 -0.029 0.000 1.328 367 F CB -0.200 38.787 39.000 -0.022 0.000 1.440 367 F HN 0.551 nan 8.300 nan 0.000 0.569 368 S N -0.627 115.070 115.700 -0.004 0.000 2.614 368 S HA 0.201 4.669 4.470 -0.002 0.000 0.265 368 S C 1.552 176.137 174.600 -0.026 0.000 1.303 368 S CA -0.924 57.255 58.200 -0.034 0.000 1.000 368 S CB 1.312 64.449 63.200 -0.106 0.000 0.935 368 S HN 0.167 nan 8.310 nan 0.000 0.551 369 I N 1.141 121.698 120.570 -0.022 0.000 2.118 369 I HA -0.027 4.142 4.170 -0.002 0.000 0.241 369 I C -1.592 174.505 176.117 -0.033 0.000 1.070 369 I CA 0.782 62.073 61.300 -0.015 0.000 1.327 369 I CB -2.631 35.370 38.000 0.002 0.000 1.034 369 I HN 0.502 nan 8.210 nan 0.000 0.405 370 P HA 0.246 nan 4.420 nan 0.000 0.288 370 P C -2.482 174.737 177.300 -0.135 0.000 1.363 370 P CA -1.792 61.249 63.100 -0.098 0.000 0.837 370 P CB 0.610 32.242 31.700 -0.114 0.000 0.981 371 P HA 0.267 nan 4.420 nan 0.000 0.277 371 P C -0.320 176.835 177.300 -0.241 0.000 1.240 371 P CA -0.146 62.843 63.100 -0.185 0.000 0.798 371 P CB 1.205 32.809 31.700 -0.160 0.000 0.979 372 I N 0.823 121.230 120.570 -0.272 0.000 2.460 372 I HA 0.561 4.730 4.170 -0.002 0.000 0.298 372 I C 0.836 176.842 176.117 -0.186 0.000 0.989 372 I CA -0.497 60.661 61.300 -0.235 0.000 1.173 372 I CB 1.909 39.743 38.000 -0.276 0.000 1.338 372 I HN 0.374 nan 8.210 nan 0.000 0.456 373 G N 3.202 111.936 108.800 -0.110 0.000 2.866 373 G HA2 0.565 4.524 3.960 -0.002 0.000 0.291 373 G HA3 0.565 4.524 3.960 -0.002 0.000 0.291 373 G C -0.626 174.270 174.900 -0.007 0.000 1.476 373 G CA -0.348 44.716 45.100 -0.060 0.000 1.048 373 G HN 0.599 nan 8.290 nan 0.000 0.542 374 T N -1.582 112.993 114.554 0.035 0.000 2.908 374 T HA 0.701 5.050 4.350 -0.002 0.000 0.290 374 T C -0.720 173.930 174.700 -0.082 0.000 1.034 374 T CA -1.109 60.977 62.100 -0.025 0.000 1.010 374 T CB 2.101 71.055 68.868 0.143 0.000 1.068 374 T HN 0.956 nan 8.240 nan 0.000 0.481 375 C N 1.870 121.046 119.300 -0.208 0.000 2.832 375 C HA 0.806 5.265 4.460 -0.002 0.000 0.383 375 C C 0.678 175.562 174.990 -0.178 0.000 1.046 375 C CA 1.162 60.100 59.018 -0.133 0.000 1.242 375 C CB 0.139 27.837 27.740 -0.071 0.000 1.693 375 C HN 1.901 nan 8.230 nan 0.000 0.497 376 G N 5.805 114.546 108.800 -0.098 0.000 2.451 376 G HA2 -0.022 3.936 3.960 -0.002 0.000 0.208 376 G HA3 -0.022 3.936 3.960 -0.002 0.000 0.208 376 G C -0.703 174.196 174.900 -0.001 0.000 1.248 376 G CA -0.172 44.894 45.100 -0.057 0.000 0.989 376 G HN 0.950 nan 8.290 nan 0.000 0.559 377 M N 1.678 121.302 119.600 0.040 0.000 2.314 377 M HA 0.489 4.968 4.480 -0.002 0.000 0.342 377 M C 1.336 177.752 176.300 0.193 0.000 1.171 377 M CA -0.062 55.285 55.300 0.078 0.000 1.098 377 M CB 1.634 34.246 32.600 0.020 0.000 1.559 377 M HN 0.968 nan 8.290 nan 0.000 0.459 378 T N -1.731 112.866 114.554 0.072 0.000 2.729 378 T HA 0.210 4.558 4.350 -0.002 0.000 0.298 378 T C 0.845 175.486 174.700 -0.098 0.000 1.013 378 T CA -0.557 61.493 62.100 -0.083 0.000 0.957 378 T CB 0.676 69.462 68.868 -0.137 0.000 1.130 378 T HN 0.704 nan 8.240 nan 0.000 0.526 379 E N 0.493 120.604 120.200 -0.149 0.000 2.031 379 E HA -0.158 4.190 4.350 -0.002 0.000 0.193 379 E C 2.213 178.614 176.600 -0.331 0.000 0.994 379 E CA 1.354 57.615 56.400 -0.232 0.000 0.800 379 E CB -0.210 29.415 29.700 -0.125 0.000 0.752 379 E HN 0.698 nan 8.360 nan 0.000 0.447 380 E N 0.967 121.047 120.200 -0.201 0.000 2.097 380 E HA -0.223 4.125 4.350 -0.002 0.000 0.196 380 E C 1.905 178.438 176.600 -0.112 0.000 1.000 380 E CA 1.260 57.572 56.400 -0.147 0.000 0.804 380 E CB -0.077 29.587 29.700 -0.060 0.000 0.740 380 E HN 0.273 nan 8.360 nan 0.000 0.454 381 E N -0.443 119.710 120.200 -0.079 0.000 2.076 381 E HA -0.058 4.291 4.350 -0.002 0.000 0.190 381 E C 1.940 178.540 176.600 -0.001 0.000 0.979 381 E CA 0.754 57.139 56.400 -0.026 0.000 0.807 381 E CB -0.034 29.662 29.700 -0.007 0.000 0.761 381 E HN 0.249 nan 8.360 nan 0.000 0.454 382 A N 0.992 123.786 122.820 -0.043 0.000 1.968 382 A HA 0.018 4.336 4.320 -0.002 0.000 0.217 382 A C 2.261 179.854 177.584 0.015 0.000 1.169 382 A CA 1.396 53.423 52.037 -0.015 0.000 0.638 382 A CB -0.385 18.537 19.000 -0.130 0.000 0.812 382 A HN 0.343 nan 8.150 nan 0.000 0.446 383 A N -0.251 122.487 122.820 -0.136 0.000 2.066 383 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 383 A C 1.984 179.572 177.584 0.006 0.000 1.157 383 A CA 1.967 53.935 52.037 -0.115 0.000 0.670 383 A CB -0.290 18.438 19.000 -0.453 0.000 0.804 383 A HN 0.457 nan 8.150 nan 0.000 0.453 384 K N 1.582 121.982 120.400 0.000 0.000 2.001 384 K HA -0.150 4.168 4.320 -0.002 0.000 0.208 384 K C 0.555 177.183 176.600 0.047 0.000 1.048 384 K CA 1.940 58.242 56.287 0.026 0.000 0.932 384 K CB -0.256 32.252 32.500 0.014 0.000 0.715 384 K HN 0.640 nan 8.250 nan 0.000 0.437 385 N N -1.200 117.548 118.700 0.080 0.000 2.480 385 N HA 0.147 4.886 4.740 -0.002 0.000 0.281 385 N C -1.338 174.165 175.510 -0.012 0.000 1.381 385 N CA -0.605 52.464 53.050 0.030 0.000 0.903 385 N CB 0.004 38.487 38.487 -0.006 0.000 1.274 385 N HN 0.042 nan 8.380 nan 0.000 0.505 386 Y N -0.280 120.027 120.300 0.011 0.000 2.492 386 Y HA 0.289 4.838 4.550 -0.002 0.000 0.346 386 Y C 0.854 176.777 175.900 0.039 0.000 0.997 386 Y CA -1.031 57.083 58.100 0.024 0.000 1.025 386 Y CB 2.098 40.573 38.460 0.025 0.000 1.263 386 Y HN -0.084 nan 8.280 nan 0.000 0.454 387 E N 0.340 120.642 120.200 0.170 0.000 2.021 387 E HA -0.117 4.232 4.350 -0.002 0.000 0.200 387 E C 0.305 176.993 176.600 0.147 0.000 1.015 387 E CA 1.707 58.178 56.400 0.119 0.000 0.824 387 E CB -0.003 29.750 29.700 0.087 0.000 0.762 387 E HN 0.363 nan 8.360 nan 0.000 0.454 388 T N -0.095 114.565 114.554 0.177 0.000 2.971 388 T HA 0.513 4.861 4.350 -0.002 0.000 0.304 388 T C -1.600 173.221 174.700 0.202 0.000 1.038 388 T CA -0.814 61.391 62.100 0.176 0.000 1.007 388 T CB 1.059 69.994 68.868 0.112 0.000 1.055 388 T HN 0.076 nan 8.240 nan 0.000 0.451 389 V N 2.250 122.311 119.914 0.244 0.000 2.588 389 V HA 0.999 5.118 4.120 -0.002 0.000 0.304 389 V C 0.166 176.424 176.094 0.273 0.000 1.042 389 V CA -1.196 61.225 62.300 0.202 0.000 0.877 389 V CB 1.108 32.991 31.823 0.101 0.000 0.996 389 V HN 1.175 nan 8.190 nan 0.000 0.425 390 A N 3.576 126.504 122.820 0.179 0.000 2.304 390 A HA 0.861 5.180 4.320 -0.002 0.000 0.301 390 A C -0.386 177.081 177.584 -0.195 0.000 1.132 390 A CA -0.652 51.338 52.037 -0.078 0.000 0.819 390 A CB 1.433 20.399 19.000 -0.058 0.000 1.094 390 A HN 1.334 nan 8.150 nan 0.000 0.492 391 V N 2.953 122.546 119.914 -0.536 0.000 2.376 391 V HA 0.304 4.422 4.120 -0.002 0.000 0.287 391 V C -1.339 174.425 176.094 -0.551 0.000 1.015 391 V CA -0.316 61.708 62.300 -0.460 0.000 0.834 391 V CB 0.553 31.955 31.823 -0.702 0.000 1.001 391 V HN 0.758 nan 8.190 nan 0.000 0.428 392 Y N 2.791 122.953 120.300 -0.230 0.000 2.334 392 Y HA 0.781 5.330 4.550 -0.002 0.000 0.328 392 Y C 0.498 176.351 175.900 -0.078 0.000 1.130 392 Y CA -0.444 57.569 58.100 -0.144 0.000 1.163 392 Y CB 1.845 40.268 38.460 -0.061 0.000 1.207 392 Y HN 0.716 nan 8.280 nan 0.000 0.471 393 A N 1.717 124.588 122.820 0.086 0.000 2.515 393 A HA 0.774 5.093 4.320 -0.002 0.000 0.298 393 A C -1.007 176.648 177.584 0.120 0.000 1.059 393 A CA -0.630 51.463 52.037 0.094 0.000 0.698 393 A CB 1.852 20.886 19.000 0.058 0.000 1.289 393 A HN 0.584 nan 8.150 nan 0.000 0.404 394 S N 0.748 116.541 115.700 0.155 0.000 2.652 394 S HA 0.636 5.105 4.470 -0.002 0.000 0.273 394 S C -1.260 173.502 174.600 0.271 0.000 1.172 394 S CA -0.212 58.104 58.200 0.193 0.000 1.009 394 S CB 0.958 64.272 63.200 0.191 0.000 1.094 394 S HN 1.038 nan 8.310 nan 0.000 0.471 395 S N 4.266 120.117 115.700 0.251 0.000 2.519 395 S HA 0.871 5.339 4.470 -0.002 0.000 0.309 395 S C -1.091 173.706 174.600 0.328 0.000 1.100 395 S CA -0.618 57.725 58.200 0.239 0.000 1.059 395 S CB 0.697 63.966 63.200 0.114 0.000 1.008 395 S HN 0.738 nan 8.310 nan 0.000 0.478 396 F N -0.677 119.336 119.950 0.105 0.000 2.608 396 F HA 0.657 5.183 4.527 -0.003 0.000 0.309 396 F C -0.628 175.232 175.800 0.099 0.000 1.103 396 F CA -0.874 57.176 58.000 0.083 0.000 0.954 396 F CB 0.595 39.632 39.000 0.061 0.000 1.267 396 F HN 0.252 nan 8.300 nan 0.000 0.444 397 T N 4.111 118.719 114.554 0.091 0.000 2.728 397 T HA 0.409 4.757 4.350 -0.002 0.000 0.296 397 T C -2.574 172.204 174.700 0.130 0.000 0.940 397 T CA -1.005 61.112 62.100 0.028 0.000 1.013 397 T CB 0.636 69.536 68.868 0.053 0.000 0.912 397 T HN 0.364 nan 8.240 nan 0.000 0.484 398 P HA 0.110 nan 4.420 nan 0.000 0.262 398 P C 0.980 178.359 177.300 0.131 0.000 1.182 398 P CA -0.098 63.092 63.100 0.150 0.000 0.761 398 P CB 0.491 32.261 31.700 0.117 0.000 0.795 399 L N 2.599 123.885 121.223 0.104 0.000 2.129 399 L HA -0.253 4.085 4.340 -0.002 0.000 0.212 399 L C 2.263 179.173 176.870 0.066 0.000 1.087 399 L CA 1.767 56.657 54.840 0.084 0.000 0.757 399 L CB -0.673 41.428 42.059 0.070 0.000 0.896 399 L HN 0.507 nan 8.230 nan 0.000 0.434 400 M N -2.371 117.249 119.600 0.033 0.000 2.279 400 M HA -0.184 4.295 4.480 -0.002 0.000 0.264 400 M C 1.842 178.162 176.300 0.033 0.000 1.062 400 M CA 1.722 57.062 55.300 0.067 0.000 1.099 400 M CB -0.774 31.844 32.600 0.030 0.000 1.394 400 M HN 0.111 nan 8.290 nan 0.000 0.426 401 H N 1.132 120.256 119.070 0.091 0.000 2.559 401 H HA 0.092 4.647 4.556 -0.002 0.000 0.273 401 H C 1.098 176.439 175.328 0.021 0.000 1.000 401 H CA 0.805 56.883 56.048 0.051 0.000 1.195 401 H CB -0.345 29.417 29.762 0.001 0.000 1.368 401 H HN 0.565 nan 8.280 nan 0.000 0.592 402 N N 0.355 119.118 118.700 0.104 0.000 2.396 402 N HA -0.036 4.703 4.740 -0.002 0.000 0.180 402 N C 1.878 177.373 175.510 -0.025 0.000 1.028 402 N CA 0.441 53.516 53.050 0.042 0.000 0.893 402 N CB 0.317 38.823 38.487 0.031 0.000 0.967 402 N HN 0.426 nan 8.380 nan 0.000 0.440 403 I N 0.019 120.532 120.570 -0.095 0.000 2.810 403 I HA -0.095 4.074 4.170 -0.002 0.000 0.262 403 I C 2.156 178.116 176.117 -0.261 0.000 1.131 403 I CA 0.487 61.609 61.300 -0.296 0.000 1.453 403 I CB -0.152 37.448 38.000 -0.666 0.000 1.161 403 I HN 0.068 nan 8.210 nan 0.000 0.444 404 S N 0.596 116.256 115.700 -0.068 0.000 2.423 404 S HA -0.025 4.444 4.470 -0.002 0.000 0.231 404 S C 1.839 176.524 174.600 0.141 0.000 1.014 404 S CA 1.151 59.445 58.200 0.157 0.000 0.965 404 S CB -0.042 63.376 63.200 0.362 0.000 0.785 404 S HN 0.632 nan 8.310 nan 0.000 0.495 405 G N 0.262 109.132 108.800 0.117 0.000 2.258 405 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.233 405 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.233 405 G C 0.424 175.405 174.900 0.136 0.000 1.006 405 G CA 0.124 45.285 45.100 0.102 0.000 0.620 405 G HN 0.728 nan 8.290 nan 0.000 0.511 406 S N 1.377 117.181 115.700 0.172 0.000 4.120 406 S HA 0.297 4.765 4.470 -0.002 0.000 0.215 406 S C 1.330 175.832 174.600 -0.164 0.000 1.347 406 S CA 0.342 58.591 58.200 0.082 0.000 0.889 406 S CB 0.520 63.712 63.200 -0.013 0.000 1.585 406 S HN 0.550 nan 8.310 nan 0.000 0.447 407 K N 1.184 121.597 120.400 0.022 0.000 2.486 407 K HA -0.050 4.269 4.320 -0.002 0.000 0.194 407 K C 1.870 178.429 176.600 -0.069 0.000 1.033 407 K CA 0.510 56.783 56.287 -0.023 0.000 1.004 407 K CB -0.040 32.486 32.500 0.043 0.000 0.798 407 K HN 0.668 nan 8.250 nan 0.000 0.495 408 H N 0.356 119.358 119.070 -0.113 0.000 2.462 408 H HA 0.050 4.605 4.556 -0.002 0.000 0.292 408 H C -0.021 175.210 175.328 -0.162 0.000 1.049 408 H CA 0.420 56.402 56.048 -0.111 0.000 1.334 408 H CB -0.153 29.557 29.762 -0.087 0.000 1.404 408 H HN -0.095 nan 8.280 nan 0.000 0.544 409 K N 2.138 122.026 120.400 -0.854 0.000 2.165 409 K HA 0.052 4.370 4.320 -0.002 0.000 0.270 409 K C -0.262 176.092 176.600 -0.411 0.000 1.091 409 K CA 0.157 56.022 56.287 -0.704 0.000 1.019 409 K CB 0.452 32.341 32.500 -1.019 0.000 1.101 409 K HN 0.414 nan 8.250 nan 0.000 0.397 410 E N 3.493 123.538 120.200 -0.259 0.000 2.129 410 E HA 0.138 4.487 4.350 -0.002 0.000 0.268 410 E C -1.205 175.263 176.600 -0.219 0.000 0.900 410 E CA -0.708 55.576 56.400 -0.193 0.000 0.755 410 E CB 0.731 30.358 29.700 -0.121 0.000 1.117 410 E HN 0.282 nan 8.360 nan 0.000 0.410 411 F N 4.738 124.400 119.950 -0.479 0.000 2.443 411 F HA 0.246 4.772 4.527 -0.001 0.000 0.353 411 F C -0.098 175.481 175.800 -0.370 0.000 1.101 411 F CA 0.121 57.806 58.000 -0.524 0.000 1.226 411 F CB 0.687 39.150 39.000 -0.894 0.000 1.140 411 F HN 0.423 nan 8.300 nan 0.000 0.557 412 M N 8.087 127.520 119.600 -0.278 0.000 2.267 412 M HA 0.543 5.022 4.480 -0.002 0.000 0.289 412 M C -2.000 174.328 176.300 0.048 0.000 1.043 412 M CA -0.380 54.909 55.300 -0.018 0.000 0.928 412 M CB 1.436 33.988 32.600 -0.080 0.000 1.613 412 M HN 0.499 nan 8.290 nan 0.000 0.450 413 I N 4.815 125.528 120.570 0.238 0.000 2.465 413 I HA 0.539 4.707 4.170 -0.002 0.000 0.291 413 I C -0.711 175.517 176.117 0.186 0.000 1.014 413 I CA -0.840 60.597 61.300 0.228 0.000 1.093 413 I CB 2.000 40.187 38.000 0.310 0.000 1.267 413 I HN 0.663 nan 8.210 nan 0.000 0.431 414 R N 7.069 127.675 120.500 0.176 0.000 2.468 414 R HA 0.604 4.943 4.340 -0.002 0.000 0.302 414 R C -1.215 175.209 176.300 0.207 0.000 1.041 414 R CA -0.659 55.544 56.100 0.172 0.000 0.899 414 R CB 1.844 32.224 30.300 0.134 0.000 1.167 414 R HN 0.561 nan 8.270 nan 0.000 0.483 415 I N 4.160 124.843 120.570 0.187 0.000 2.353 415 I HA 0.377 4.546 4.170 -0.002 0.000 0.293 415 I C 0.134 176.351 176.117 0.167 0.000 0.992 415 I CA -0.769 60.623 61.300 0.152 0.000 1.268 415 I CB 1.310 39.346 38.000 0.060 0.000 1.387 415 I HN 0.418 nan 8.210 nan 0.000 0.478 416 I N 5.596 126.235 120.570 0.115 0.000 2.382 416 I HA 0.295 4.463 4.170 -0.002 0.000 0.286 416 I C 0.103 176.224 176.117 0.007 0.000 1.002 416 I CA -0.195 61.149 61.300 0.073 0.000 1.135 416 I CB 1.717 39.752 38.000 0.058 0.000 1.288 416 I HN 0.609 nan 8.210 nan 0.000 0.448 417 T N 1.265 115.846 114.554 0.043 0.000 2.908 417 T HA 0.400 4.748 4.350 -0.002 0.000 0.290 417 T C -0.341 174.341 174.700 -0.029 0.000 1.034 417 T CA -0.973 61.121 62.100 -0.011 0.000 1.010 417 T CB 1.708 70.611 68.868 0.059 0.000 1.068 417 T HN 0.389 nan 8.240 nan 0.000 0.481 418 N N 1.134 119.772 118.700 -0.104 0.000 2.452 418 N HA 0.081 4.820 4.740 -0.002 0.000 0.266 418 N C 1.038 176.590 175.510 0.070 0.000 1.175 418 N CA -0.147 52.869 53.050 -0.057 0.000 0.945 418 N CB 1.328 39.767 38.487 -0.080 0.000 1.063 418 N HN 0.878 nan 8.380 nan 0.000 0.472 419 E N 2.703 122.980 120.200 0.129 0.000 2.077 419 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 419 E C 1.121 177.790 176.600 0.114 0.000 0.989 419 E CA 1.639 58.136 56.400 0.162 0.000 0.800 419 E CB -0.229 29.586 29.700 0.191 0.000 0.746 419 E HN 0.643 nan 8.360 nan 0.000 0.452 420 S N 0.310 116.074 115.700 0.106 0.000 2.359 420 S HA -0.210 4.259 4.470 -0.002 0.000 0.223 420 S C 1.858 176.502 174.600 0.072 0.000 1.039 420 S CA 1.680 59.931 58.200 0.084 0.000 1.042 420 S CB -0.564 62.694 63.200 0.097 0.000 0.915 420 S HN 0.410 nan 8.310 nan 0.000 0.439 421 N N -0.233 118.512 118.700 0.075 0.000 2.439 421 N HA 0.111 4.849 4.740 -0.002 0.000 0.176 421 N C 1.130 176.661 175.510 0.036 0.000 1.029 421 N CA 1.206 54.287 53.050 0.053 0.000 0.886 421 N CB 0.201 38.721 38.487 0.055 0.000 1.057 421 N HN 0.442 nan 8.380 nan 0.000 0.437 422 G N 0.227 109.050 108.800 0.039 0.000 2.176 422 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.232 422 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.232 422 G C -0.172 174.695 174.900 -0.055 0.000 0.986 422 G CA 0.207 45.319 45.100 0.020 0.000 0.643 422 G HN 0.521 nan 8.290 nan 0.000 0.522 423 E N 0.810 120.978 120.200 -0.054 0.000 2.417 423 E HA 0.350 4.699 4.350 -0.002 0.000 0.261 423 E C 0.613 177.125 176.600 -0.148 0.000 1.000 423 E CA -0.368 55.974 56.400 -0.097 0.000 0.919 423 E CB 0.612 30.284 29.700 -0.047 0.000 0.955 423 E HN 0.146 nan 8.360 nan 0.000 0.455 424 V N 7.474 127.261 119.914 -0.211 0.000 2.421 424 V HA -0.045 4.074 4.120 -0.002 0.000 0.271 424 V C 1.106 177.111 176.094 -0.149 0.000 1.031 424 V CA 0.417 62.583 62.300 -0.224 0.000 1.032 424 V CB 0.401 32.011 31.823 -0.355 0.000 1.009 424 V HN 0.710 nan 8.190 nan 0.000 0.477 425 L N 4.275 125.412 121.223 -0.142 0.000 2.590 425 L HA 0.519 4.857 4.340 -0.002 0.000 0.227 425 L C 1.001 177.826 176.870 -0.074 0.000 1.099 425 L CA 0.461 55.218 54.840 -0.138 0.000 0.872 425 L CB 0.159 42.059 42.059 -0.266 0.000 1.088 425 L HN 0.765 nan 8.230 nan 0.000 0.479 426 G N -0.138 108.630 108.800 -0.054 0.000 2.716 426 G HA2 0.492 4.451 3.960 -0.002 0.000 0.299 426 G HA3 0.492 4.451 3.960 -0.002 0.000 0.299 426 G C -1.807 173.042 174.900 -0.084 0.000 1.450 426 G CA -0.342 44.719 45.100 -0.065 0.000 0.968 426 G HN -0.277 nan 8.290 nan 0.000 0.566 427 V N 3.275 123.037 119.914 -0.254 0.000 2.540 427 V HA 0.617 4.735 4.120 -0.002 0.000 0.302 427 V C -0.799 175.059 176.094 -0.393 0.000 1.035 427 V CA -0.855 61.360 62.300 -0.142 0.000 0.873 427 V CB 1.775 33.613 31.823 0.024 0.000 0.992 427 V HN 0.791 nan 8.190 nan 0.000 0.428 428 H N 5.401 124.506 119.070 0.058 0.000 2.744 428 H HA 0.624 5.179 4.556 -0.002 0.000 0.339 428 H C -0.858 174.478 175.328 0.013 0.000 1.004 428 H CA -0.501 55.571 56.048 0.040 0.000 1.257 428 H CB 2.115 31.903 29.762 0.043 0.000 1.552 428 H HN 0.475 nan 8.280 nan 0.000 0.522 429 M N 2.997 122.626 119.600 0.048 0.000 2.530 429 M HA 0.368 4.846 4.480 -0.002 0.000 0.307 429 M C -1.298 174.861 176.300 -0.236 0.000 1.161 429 M CA -1.092 54.150 55.300 -0.097 0.000 0.903 429 M CB 3.195 35.750 32.600 -0.075 0.000 1.711 429 M HN 0.324 nan 8.290 nan 0.000 0.451 430 L N 1.870 122.815 121.223 -0.462 0.000 2.476 430 L HA 0.952 5.291 4.340 -0.002 0.000 0.269 430 L C -0.641 175.759 176.870 -0.784 0.000 0.965 430 L CA 0.428 54.984 54.840 -0.472 0.000 0.845 430 L CB 1.944 43.823 42.059 -0.299 0.000 1.259 430 L HN 0.839 nan 8.230 nan 0.000 0.403 431 G N 2.649 111.091 108.800 -0.597 0.000 2.359 431 G HA2 0.095 4.053 3.960 -0.002 0.000 0.314 431 G HA3 0.095 4.053 3.960 -0.002 0.000 0.314 431 G C -1.884 172.931 174.900 -0.142 0.000 1.364 431 G CA -0.908 43.917 45.100 -0.457 0.000 0.978 431 G HN 0.559 nan 8.290 nan 0.000 0.615 432 D N 0.215 120.669 120.400 0.091 0.000 2.424 432 D HA 0.471 5.110 4.640 -0.002 0.000 0.244 432 D C 1.163 177.604 176.300 0.235 0.000 1.134 432 D CA 1.417 55.490 54.000 0.122 0.000 0.881 432 D CB 1.233 42.092 40.800 0.098 0.000 1.191 432 D HN 0.917 nan 8.370 nan 0.000 0.445 433 S N -0.056 115.724 115.700 0.133 0.000 2.488 433 S HA -0.264 4.205 4.470 -0.002 0.000 0.258 433 S C 1.503 176.187 174.600 0.139 0.000 1.281 433 S CA 0.744 59.020 58.200 0.126 0.000 1.334 433 S CB -1.188 62.077 63.200 0.108 0.000 1.647 433 S HN 0.692 nan 8.310 nan 0.000 0.635 434 A N 1.697 124.595 122.820 0.131 0.000 1.892 434 A HA -0.044 4.274 4.320 -0.002 0.000 0.218 434 A C -0.102 177.474 177.584 -0.014 0.000 1.188 434 A CA 2.254 54.322 52.037 0.052 0.000 0.631 434 A CB -1.687 17.236 19.000 -0.127 0.000 0.822 434 A HN 0.544 nan 8.150 nan 0.000 0.447 435 P HA -0.116 nan 4.420 nan 0.000 0.220 435 P C 1.177 178.478 177.300 0.002 0.000 1.148 435 P CA 1.100 64.141 63.100 -0.100 0.000 0.803 435 P CB 0.025 31.600 31.700 -0.208 0.000 0.782 436 E N -0.556 119.664 120.200 0.033 0.000 2.076 436 E HA -0.035 4.314 4.350 -0.002 0.000 0.190 436 E C 2.118 178.732 176.600 0.024 0.000 0.979 436 E CA 0.891 57.314 56.400 0.038 0.000 0.807 436 E CB -0.664 29.059 29.700 0.039 0.000 0.761 436 E HN 0.327 nan 8.360 nan 0.000 0.454 437 I N 0.880 121.470 120.570 0.033 0.000 2.252 437 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 437 I C 2.457 178.577 176.117 0.006 0.000 1.102 437 I CA 0.564 61.877 61.300 0.023 0.000 1.385 437 I CB -0.181 37.859 38.000 0.067 0.000 1.064 437 I HN 0.013 nan 8.210 nan 0.000 0.414 438 I N 0.937 121.513 120.570 0.011 0.000 2.567 438 I HA -0.282 3.887 4.170 -0.002 0.000 0.257 438 I C 2.403 178.519 176.117 -0.001 0.000 1.184 438 I CA 1.411 62.710 61.300 -0.001 0.000 1.451 438 I CB -0.387 37.606 38.000 -0.012 0.000 1.089 438 I HN 0.232 nan 8.210 nan 0.000 0.441 439 Q N 0.609 120.412 119.800 0.005 0.000 2.020 439 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 439 Q C 2.260 178.262 176.000 0.002 0.000 0.982 439 Q CA 2.700 58.508 55.803 0.008 0.000 0.838 439 Q CB -0.524 28.223 28.738 0.015 0.000 0.899 439 Q HN 0.597 nan 8.270 nan 0.000 0.423 440 S N -1.122 114.574 115.700 -0.007 0.000 2.489 440 S HA -0.001 4.468 4.470 -0.002 0.000 0.228 440 S C 1.908 176.500 174.600 -0.014 0.000 0.995 440 S CA 0.685 58.877 58.200 -0.014 0.000 0.934 440 S CB -0.179 63.004 63.200 -0.028 0.000 0.771 440 S HN 0.192 nan 8.310 nan 0.000 0.522 441 V N 2.445 122.351 119.914 -0.015 0.000 2.358 441 V HA -0.045 4.074 4.120 -0.002 0.000 0.246 441 V C 2.814 178.934 176.094 0.044 0.000 1.047 441 V CA 1.871 64.179 62.300 0.014 0.000 1.035 441 V CB -1.542 30.287 31.823 0.010 0.000 0.658 441 V HN 0.616 nan 8.190 nan 0.000 0.452 442 G N -0.075 108.737 108.800 0.019 0.000 2.462 442 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.220 442 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.220 442 G C 1.542 176.454 174.900 0.020 0.000 1.121 442 G CA 0.953 46.063 45.100 0.015 0.000 0.758 442 G HN 0.507 nan 8.290 nan 0.000 0.559 443 I N 0.214 120.796 120.570 0.020 0.000 2.252 443 I HA -0.186 3.983 4.170 -0.002 0.000 0.245 443 I C 2.761 178.898 176.117 0.033 0.000 1.102 443 I CA 0.619 61.931 61.300 0.020 0.000 1.385 443 I CB -0.379 37.629 38.000 0.013 0.000 1.064 443 I HN 0.172 nan 8.210 nan 0.000 0.414 444 C N 0.402 119.737 119.300 0.057 0.000 2.446 444 C HA -0.141 4.317 4.460 -0.002 0.000 0.277 444 C C 2.923 177.953 174.990 0.068 0.000 1.275 444 C CA 0.872 59.946 59.018 0.093 0.000 1.727 444 C CB -0.731 27.133 27.740 0.205 0.000 2.010 444 C HN 0.475 nan 8.230 nan 0.000 0.486 445 M N 0.640 120.275 119.600 0.059 0.000 2.319 445 M HA -0.107 4.372 4.480 -0.002 0.000 0.265 445 M C 2.410 178.717 176.300 0.012 0.000 1.068 445 M CA 1.223 56.536 55.300 0.023 0.000 1.118 445 M CB -0.511 32.098 32.600 0.015 0.000 1.395 445 M HN 0.370 nan 8.290 nan 0.000 0.435 446 K N 1.224 121.634 120.400 0.017 0.000 2.155 446 K HA -0.060 4.259 4.320 -0.002 0.000 0.203 446 K C 1.505 178.113 176.600 0.013 0.000 1.052 446 K CA 1.218 57.512 56.287 0.012 0.000 0.948 446 K CB -0.074 32.432 32.500 0.010 0.000 0.728 446 K HN 0.370 nan 8.250 nan 0.000 0.448 447 M N 0.305 119.915 119.600 0.017 0.000 2.562 447 M HA 0.044 4.523 4.480 -0.002 0.000 0.257 447 M C 0.467 176.772 176.300 0.008 0.000 1.099 447 M CA 0.859 56.167 55.300 0.015 0.000 1.099 447 M CB 0.029 32.641 32.600 0.020 0.000 1.427 447 M HN 0.368 nan 8.290 nan 0.000 0.489 448 G N 2.020 110.822 108.800 0.003 0.000 2.422 448 G HA2 -0.073 3.885 3.960 -0.002 0.000 0.290 448 G HA3 -0.073 3.885 3.960 -0.002 0.000 0.290 448 G C -0.203 174.679 174.900 -0.030 0.000 1.059 448 G CA 0.057 45.151 45.100 -0.010 0.000 1.242 448 G HN 0.660 nan 8.290 nan 0.000 0.520 449 A N 0.725 123.514 122.820 -0.051 0.000 2.279 449 A HA 0.879 5.198 4.320 -0.002 0.000 0.303 449 A C 0.502 177.962 177.584 -0.207 0.000 1.108 449 A CA -0.267 51.714 52.037 -0.094 0.000 0.830 449 A CB 1.007 19.985 19.000 -0.035 0.000 1.106 449 A HN 0.589 nan 8.150 nan 0.000 0.493 450 K N 0.423 120.683 120.400 -0.232 0.000 2.166 450 K HA 0.391 4.710 4.320 -0.002 0.000 0.245 450 K C 0.751 177.079 176.600 -0.453 0.000 0.967 450 K CA -0.674 55.451 56.287 -0.270 0.000 0.863 450 K CB 1.683 34.097 32.500 -0.144 0.000 1.107 450 K HN 0.555 nan 8.250 nan 0.000 0.436 451 I N 1.578 121.897 120.570 -0.418 0.000 2.423 451 I HA -0.286 3.883 4.170 -0.002 0.000 0.254 451 I C 1.720 177.688 176.117 -0.249 0.000 1.151 451 I CA 1.739 62.773 61.300 -0.444 0.000 1.421 451 I CB -0.056 37.708 38.000 -0.394 0.000 1.079 451 I HN 0.724 nan 8.210 nan 0.000 0.431 452 S N -0.925 114.645 115.700 -0.217 0.000 2.423 452 S HA -0.137 4.331 4.470 -0.002 0.000 0.231 452 S C 1.735 176.105 174.600 -0.382 0.000 1.014 452 S CA 1.040 59.018 58.200 -0.370 0.000 0.965 452 S CB -0.552 62.569 63.200 -0.132 0.000 0.785 452 S HN 0.473 nan 8.310 nan 0.000 0.495 453 D N 0.475 120.749 120.400 -0.211 0.000 2.269 453 D HA 0.079 4.718 4.640 -0.002 0.000 0.208 453 D C 1.165 177.541 176.300 0.125 0.000 0.963 453 D CA 0.645 54.613 54.000 -0.054 0.000 0.864 453 D CB -0.133 40.665 40.800 -0.003 0.000 0.936 453 D HN 0.337 nan 8.370 nan 0.000 0.505 454 F N 1.069 120.897 119.950 -0.203 0.000 2.104 454 F HA -0.047 4.479 4.527 -0.002 0.000 0.288 454 F C 2.337 178.067 175.800 -0.117 0.000 1.107 454 F CA 0.719 58.640 58.000 -0.131 0.000 1.208 454 F CB -1.352 37.592 39.000 -0.094 0.000 1.033 454 F HN 0.183 nan 8.300 nan 0.000 0.478 455 H N -0.714 118.443 119.070 0.145 0.000 2.556 455 H HA 0.130 4.685 4.556 -0.002 0.000 0.273 455 H C 1.054 176.406 175.328 0.040 0.000 1.030 455 H CA 1.048 57.132 56.048 0.060 0.000 1.156 455 H CB -0.524 29.262 29.762 0.039 0.000 1.326 455 H HN 0.284 nan 8.280 nan 0.000 0.609 456 S N -0.479 115.144 115.700 -0.129 0.000 2.540 456 S HA 0.087 4.556 4.470 -0.002 0.000 0.222 456 S C 0.495 175.081 174.600 -0.023 0.000 1.008 456 S CA -0.512 57.646 58.200 -0.069 0.000 0.939 456 S CB 0.160 63.284 63.200 -0.126 0.000 0.865 456 S HN 0.216 nan 8.310 nan 0.000 0.499 457 T N 3.629 118.174 114.554 -0.016 0.000 2.780 457 T HA 0.463 4.812 4.350 -0.002 0.000 0.294 457 T C 0.138 174.831 174.700 -0.013 0.000 0.949 457 T CA -0.437 61.652 62.100 -0.017 0.000 1.074 457 T CB 0.655 69.503 68.868 -0.033 0.000 0.910 457 T HN 0.279 nan 8.240 nan 0.000 0.501 458 I N 3.165 123.729 120.570 -0.011 0.000 2.662 458 I HA 0.181 4.349 4.170 -0.002 0.000 0.285 458 I C 1.501 177.608 176.117 -0.017 0.000 1.161 458 I CA -0.073 61.222 61.300 -0.008 0.000 1.415 458 I CB 0.108 38.105 38.000 -0.005 0.000 1.385 458 I HN 0.696 nan 8.210 nan 0.000 0.552 459 G N 5.577 114.368 108.800 -0.015 0.000 2.651 459 G HA2 0.401 4.360 3.960 -0.002 0.000 0.260 459 G HA3 0.401 4.360 3.960 -0.002 0.000 0.260 459 G C -0.383 174.508 174.900 -0.015 0.000 1.216 459 G CA -0.461 44.621 45.100 -0.029 0.000 0.913 459 G HN 0.425 nan 8.290 nan 0.000 0.535 460 V N 0.739 120.635 119.914 -0.030 0.000 2.313 460 V HA 0.173 4.291 4.120 -0.002 0.000 0.278 460 V C 0.963 177.050 176.094 -0.012 0.000 1.017 460 V CA -0.440 61.851 62.300 -0.014 0.000 0.823 460 V CB 0.524 32.326 31.823 -0.035 0.000 1.010 460 V HN 0.951 nan 8.190 nan 0.000 0.443 461 H N 7.713 126.752 119.070 -0.052 0.000 2.254 461 H HA -0.044 4.511 4.556 -0.002 0.000 0.294 461 H C -1.263 174.031 175.328 -0.057 0.000 1.071 461 H CA 2.102 58.117 56.048 -0.055 0.000 1.228 461 H CB -0.412 29.325 29.762 -0.042 0.000 1.358 461 H HN 0.480 nan 8.280 nan 0.000 0.495 462 P HA 0.149 nan 4.420 nan 0.000 0.225 462 P C -1.150 176.043 177.300 -0.178 0.000 1.768 462 P CA 0.209 63.148 63.100 -0.270 0.000 0.943 462 P CB -0.166 31.506 31.700 -0.046 0.000 1.936 463 T N -4.457 109.970 114.554 -0.212 0.000 2.883 463 T HA 0.403 4.752 4.350 -0.002 0.000 0.296 463 T C 0.914 175.500 174.700 -0.191 0.000 1.117 463 T CA -0.519 61.483 62.100 -0.163 0.000 1.006 463 T CB 1.397 70.186 68.868 -0.132 0.000 1.191 463 T HN -0.224 nan 8.240 nan 0.000 0.508 464 S N 0.216 115.784 115.700 -0.220 0.000 2.425 464 S HA 0.151 4.619 4.470 -0.002 0.000 0.225 464 S C 2.376 176.774 174.600 -0.338 0.000 1.024 464 S CA 0.617 58.608 58.200 -0.349 0.000 0.951 464 S CB -0.619 62.051 63.200 -0.883 0.000 0.796 464 S HN 0.913 nan 8.310 nan 0.000 0.498 465 A N 2.145 124.823 122.820 -0.236 0.000 2.015 465 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 465 A C 1.901 179.395 177.584 -0.150 0.000 1.163 465 A CA 1.519 53.468 52.037 -0.147 0.000 0.646 465 A CB -0.585 18.351 19.000 -0.106 0.000 0.806 465 A HN 0.716 nan 8.150 nan 0.000 0.448 466 E N -0.169 119.931 120.200 -0.168 0.000 2.401 466 E HA -0.203 4.145 4.350 -0.002 0.000 0.199 466 E C 1.463 177.963 176.600 -0.167 0.000 1.023 466 E CA 1.308 57.614 56.400 -0.156 0.000 0.859 466 E CB -0.165 29.446 29.700 -0.149 0.000 0.780 466 E HN 0.493 nan 8.360 nan 0.000 0.523 467 E N 0.840 120.916 120.200 -0.206 0.000 2.347 467 E HA -0.019 4.330 4.350 -0.002 0.000 0.196 467 E C 1.673 178.230 176.600 -0.072 0.000 1.008 467 E CA 0.441 56.714 56.400 -0.211 0.000 0.852 467 E CB -0.168 29.322 29.700 -0.351 0.000 0.783 467 E HN 0.427 nan 8.360 nan 0.000 0.505 468 L N -0.698 120.484 121.223 -0.067 0.000 2.187 468 L HA -0.202 4.137 4.340 -0.002 0.000 0.213 468 L C 1.502 178.358 176.870 -0.023 0.000 1.100 468 L CA 0.851 55.651 54.840 -0.066 0.000 0.765 468 L CB -0.100 41.802 42.059 -0.261 0.000 0.904 468 L HN 0.274 nan 8.230 nan 0.000 0.437 469 C N -1.724 117.549 119.300 -0.044 0.000 2.693 469 C HA 0.160 4.619 4.460 -0.002 0.000 0.286 469 C C 2.044 177.070 174.990 0.060 0.000 1.277 469 C CA -0.167 58.867 59.018 0.027 0.000 1.705 469 C CB -0.759 26.968 27.740 -0.022 0.000 1.879 469 C HN 0.323 nan 8.230 nan 0.000 0.607 470 S N 0.141 115.855 115.700 0.022 0.000 2.603 470 S HA 0.298 4.767 4.470 -0.002 0.000 0.232 470 S C 0.421 175.034 174.600 0.022 0.000 1.016 470 S CA -0.030 58.173 58.200 0.006 0.000 0.976 470 S CB -0.024 63.141 63.200 -0.058 0.000 0.921 470 S HN 0.567 nan 8.310 nan 0.000 0.516 471 M N 1.846 121.480 119.600 0.057 0.000 2.111 471 M HA 0.351 4.830 4.480 -0.002 0.000 0.351 471 M C 1.025 177.352 176.300 0.045 0.000 1.214 471 M CA -0.122 55.232 55.300 0.089 0.000 1.120 471 M CB 0.770 33.449 32.600 0.131 0.000 1.443 471 M HN 0.067 nan 8.290 nan 0.000 0.429 472 R N 0.290 120.793 120.500 0.006 0.000 2.140 472 R HA 0.160 4.498 4.340 -0.002 0.000 0.200 472 R C 0.087 176.447 176.300 0.101 0.000 1.069 472 R CA 0.674 56.693 56.100 -0.135 0.000 1.088 472 R CB 0.588 30.753 30.300 -0.225 0.000 1.012 472 R HN 0.472 nan 8.270 nan 0.000 0.500 473 T N 3.669 118.258 114.554 0.057 0.000 2.743 473 T HA 0.308 4.656 4.350 -0.002 0.000 0.293 473 T C -2.487 172.087 174.700 -0.211 0.000 0.945 473 T CA -1.507 60.572 62.100 -0.036 0.000 1.030 473 T CB 1.698 70.546 68.868 -0.033 0.000 0.912 473 T HN -0.043 nan 8.240 nan 0.000 0.483 474 P HA 0.308 nan 4.420 nan 0.000 0.271 474 P C 0.545 177.492 177.300 -0.589 0.000 1.216 474 P CA -0.427 62.064 63.100 -1.016 0.000 0.776 474 P CB 0.588 31.470 31.700 -1.365 0.000 0.881 475 A N 3.129 125.650 122.820 -0.498 0.000 1.873 475 A HA 0.001 4.320 4.320 -0.002 0.000 0.215 475 A C 0.507 178.002 177.584 -0.148 0.000 1.186 475 A CA 1.680 53.578 52.037 -0.232 0.000 0.616 475 A CB -1.019 17.909 19.000 -0.120 0.000 0.823 475 A HN 0.726 nan 8.150 nan 0.000 0.442 476 Y N -5.927 114.111 120.300 -0.438 0.000 2.871 476 Y HA 0.701 5.250 4.550 -0.002 0.000 0.331 476 Y C -0.933 174.579 175.900 -0.647 0.000 1.378 476 Y CA -2.456 55.395 58.100 -0.416 0.000 1.079 476 Y CB 0.388 38.717 38.460 -0.219 0.000 1.441 476 Y HN -0.047 nan 8.280 nan 0.000 0.446 477 F N -0.499 119.483 119.950 0.053 0.000 2.631 477 F HA 0.668 5.193 4.527 -0.002 0.000 0.328 477 F C -1.331 174.445 175.800 -0.040 0.000 1.067 477 F CA -1.276 56.726 58.000 0.004 0.000 0.969 477 F CB 1.874 40.876 39.000 0.002 0.000 1.332 477 F HN 0.383 nan 8.300 nan 0.000 0.490 478 Y N 0.454 120.928 120.300 0.290 0.000 2.331 478 Y HA 0.361 4.909 4.550 -0.002 0.000 0.334 478 Y C -0.531 175.466 175.900 0.161 0.000 0.960 478 Y CA -0.771 57.449 58.100 0.201 0.000 1.130 478 Y CB 1.852 40.404 38.460 0.153 0.000 1.164 478 Y HN 0.465 nan 8.280 nan 0.000 0.458 479 E N 1.871 122.210 120.200 0.233 0.000 2.102 479 E HA 0.306 4.654 4.350 -0.002 0.000 0.263 479 E C -0.264 176.415 176.600 0.132 0.000 0.894 479 E CA -0.122 56.365 56.400 0.144 0.000 0.746 479 E CB 0.609 30.352 29.700 0.072 0.000 1.129 479 E HN 0.801 nan 8.360 nan 0.000 0.416 480 S N 2.903 118.680 115.700 0.128 0.000 3.473 480 S HA -0.280 4.189 4.470 -0.002 0.000 0.339 480 S C 0.907 175.574 174.600 0.111 0.000 1.148 480 S CA 0.951 59.212 58.200 0.102 0.000 0.969 480 S CB -1.353 61.887 63.200 0.067 0.000 0.936 480 S HN 1.061 nan 8.310 nan 0.000 0.530 481 G N -0.431 108.467 108.800 0.163 0.000 2.481 481 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.200 481 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.200 481 G C -0.163 174.881 174.900 0.241 0.000 1.012 481 G CA 0.026 45.226 45.100 0.168 0.000 0.676 481 G HN 0.569 nan 8.290 nan 0.000 0.488 482 K N 0.915 121.434 120.400 0.197 0.000 2.174 482 K HA 0.498 4.816 4.320 -0.002 0.000 0.275 482 K C 0.173 176.838 176.600 0.108 0.000 1.015 482 K CA -0.798 55.579 56.287 0.151 0.000 0.933 482 K CB 0.941 33.485 32.500 0.074 0.000 1.025 482 K HN 0.073 nan 8.250 nan 0.000 0.463 483 R N 3.195 123.677 120.500 -0.030 0.000 2.288 483 R HA 0.094 4.432 4.340 -0.002 0.000 0.330 483 R C -0.955 175.224 176.300 -0.202 0.000 1.069 483 R CA -0.096 55.785 56.100 -0.366 0.000 0.941 483 R CB -0.186 29.890 30.300 -0.373 0.000 0.998 483 R HN 0.488 nan 8.270 nan 0.000 0.452 484 V N 2.549 122.382 119.914 -0.135 0.000 2.555 484 V HA 0.359 4.478 4.120 -0.002 0.000 0.302 484 V C 1.149 177.281 176.094 0.064 0.000 1.038 484 V CA -0.707 61.581 62.300 -0.020 0.000 0.887 484 V CB 2.042 33.882 31.823 0.027 0.000 0.991 484 V HN 0.745 nan 8.190 nan 0.000 0.434 485 E N 2.654 122.878 120.200 0.040 0.000 2.371 485 E HA 0.096 4.445 4.350 -0.002 0.000 0.194 485 E C 0.133 176.847 176.600 0.190 0.000 1.012 485 E CA 0.464 56.920 56.400 0.093 0.000 0.860 485 E CB 0.414 30.119 29.700 0.010 0.000 0.811 485 E HN 0.799 nan 8.360 nan 0.000 0.502 486 K N -0.060 120.433 120.400 0.154 0.000 2.482 486 K HA 0.556 4.875 4.320 -0.002 0.000 0.257 486 K C -1.573 175.009 176.600 -0.030 0.000 0.969 486 K CA -0.962 55.395 56.287 0.116 0.000 0.842 486 K CB 2.248 34.775 32.500 0.046 0.000 1.359 486 K HN -0.086 nan 8.250 nan 0.000 0.441 487 L N 1.796 122.889 121.223 -0.217 0.000 2.372 487 L HA 0.320 4.658 4.340 -0.002 0.000 0.274 487 L C -0.283 176.454 176.870 -0.222 0.000 0.988 487 L CA -0.085 54.540 54.840 -0.359 0.000 0.833 487 L CB 1.703 43.240 42.059 -0.870 0.000 1.236 487 L HN 0.822 nan 8.230 nan 0.000 0.410 488 S N 0.000 115.618 115.700 -0.137 0.000 2.498 488 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 488 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 488 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 488 S HN 0.000 nan 8.310 nan 0.000 0.517