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 2i4m_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSHMRLSRFF LPILKENPKE AEIVSHRLML RAGMLRQEAA GIYAWLPLGH DATA SEQUENCE RVLKKIEQIV REEQNRAGAI ELLMPTLQLA DLWRESGRYD AYGPEMLRIA DATA SEQUENCE DRHKRELLYG PTNEEMITEI FRAYIKSYKS LPLNLYHIQW KFRDEQRPRF DATA SEQUENCE GVMRGREFLM KDAYSFDVDE AGARKSYNKM FVAYLRTFAR MGLKAIPMRA DATA SEQUENCE ETGPIGGDLS HEFIVLAETG ESGVYIDRDV LNLPVPDENV DYDGDLTPII DATA SEQUENCE KQWTSVYAAT EDVHEPARYE SEVPEANRLN TRGIEVGQIF YFGTKYSDSM DATA SEQUENCE KANVTGPDGT DAPIHGGSYG VGVSRLLGAI IEACHDDNGI IWPEAVAPFR DATA SEQUENCE VTILNLKQGD AATDAACDQL YRELSAKGVD VLYDDTDQRA GAKFATADLI DATA SEQUENCE GIPWQIHVGP RGLAEGKVEL KRRSDGAREN LALADVVARL T 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.977 174.900 0.128 0.000 0.946 -2 G CA 0.000 45.139 45.100 0.066 0.000 0.502 -1 S N 2.373 118.134 115.700 0.102 0.000 2.560 -1 S HA 0.571 5.041 4.470 -0.000 0.000 0.284 -1 S C 0.255 174.978 174.600 0.206 0.000 1.327 -1 S CA -0.077 58.178 58.200 0.093 0.000 1.055 -1 S CB 0.515 63.735 63.200 0.034 0.000 0.868 -1 S HN 1.206 nan 8.310 nan 0.000 0.506 0 H N 0.669 119.837 119.070 0.162 0.000 2.961 0 H HA 0.801 5.356 4.556 -0.001 0.000 0.371 0 H C -1.185 174.291 175.328 0.248 0.000 1.190 0 H CA -1.246 54.895 56.048 0.155 0.000 1.138 0 H CB 1.506 31.198 29.762 -0.115 0.000 1.816 0 H HN 0.681 nan 8.280 nan 0.000 0.551 1 M N 1.721 121.524 119.600 0.338 0.000 2.426 1 M HA 0.398 4.878 4.480 -0.000 0.000 0.289 1 M C -1.949 174.336 176.300 -0.025 0.000 1.168 1 M CA -0.182 55.164 55.300 0.076 0.000 0.933 1 M CB 2.435 34.871 32.600 -0.275 0.000 1.750 1 M HN 0.759 nan 8.290 nan 0.000 0.494 2 R N 3.574 124.043 120.500 -0.052 0.000 2.387 2 R HA 0.507 4.846 4.340 -0.000 0.000 0.314 2 R C 0.742 176.977 176.300 -0.108 0.000 0.958 2 R CA -0.657 55.344 56.100 -0.164 0.000 0.846 2 R CB 1.260 31.474 30.300 -0.142 0.000 1.147 2 R HN 0.886 nan 8.270 nan 0.000 0.447 3 L N 1.816 122.935 121.223 -0.173 0.000 2.261 3 L HA -0.247 4.092 4.340 -0.000 0.000 0.216 3 L C 2.065 178.951 176.870 0.026 0.000 1.114 3 L CA 1.768 56.584 54.840 -0.040 0.000 0.777 3 L CB -0.081 41.919 42.059 -0.099 0.000 0.910 3 L HN 0.806 nan 8.230 nan 0.000 0.440 4 S N -0.794 114.876 115.700 -0.049 0.000 2.368 4 S HA -0.169 4.300 4.470 -0.000 0.000 0.224 4 S C 2.035 176.677 174.600 0.071 0.000 1.029 4 S CA 0.370 58.566 58.200 -0.006 0.000 0.988 4 S CB -0.357 62.812 63.200 -0.050 0.000 0.838 4 S HN 0.371 nan 8.310 nan 0.000 0.462 5 R N 0.032 120.585 120.500 0.089 0.000 2.200 5 R HA 0.194 4.534 4.340 -0.000 0.000 0.234 5 R C 0.491 176.961 176.300 0.284 0.000 1.127 5 R CA 0.324 56.519 56.100 0.160 0.000 0.989 5 R CB -0.814 29.582 30.300 0.159 0.000 0.869 5 R HN 0.452 nan 8.270 nan 0.000 0.459 6 F N -0.277 119.720 119.950 0.077 0.000 2.348 6 F HA 0.254 4.781 4.527 -0.001 0.000 0.308 6 F C -0.061 175.864 175.800 0.208 0.000 1.175 6 F CA -1.588 56.493 58.000 0.135 0.000 1.080 6 F CB 0.485 39.550 39.000 0.107 0.000 1.341 6 F HN -0.197 nan 8.300 nan 0.000 0.518 7 F N 4.032 123.699 119.950 -0.472 0.000 2.676 7 F HA 0.501 5.028 4.527 -0.000 0.000 0.371 7 F C -1.885 173.708 175.800 -0.347 0.000 1.141 7 F CA -0.857 56.946 58.000 -0.329 0.000 1.133 7 F CB 0.741 39.565 39.000 -0.293 0.000 1.376 7 F HN 0.141 nan 8.300 nan 0.000 0.491 8 L N 9.231 130.170 121.223 -0.473 0.000 2.485 8 L HA 0.607 4.947 4.340 -0.000 0.000 0.260 8 L C -2.613 174.061 176.870 -0.326 0.000 0.998 8 L CA -1.679 52.977 54.840 -0.306 0.000 0.883 8 L CB 1.234 43.339 42.059 0.077 0.000 1.196 8 L HN 0.295 nan 8.230 nan 0.000 0.443 9 P HA 0.264 nan 4.420 nan 0.000 0.251 9 P C -0.384 176.834 177.300 -0.137 0.000 1.718 9 P CA -0.366 62.553 63.100 -0.300 0.000 1.119 9 P CB 0.211 31.694 31.700 -0.361 0.000 1.762 10 I N 3.649 124.168 120.570 -0.084 0.000 2.618 10 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 10 I C 0.989 177.084 176.117 -0.037 0.000 1.146 10 I CA -0.163 61.115 61.300 -0.036 0.000 1.425 10 I CB 0.074 38.065 38.000 -0.016 0.000 1.383 10 I HN 0.186 nan 8.210 nan 0.000 0.562 11 L N 6.893 128.100 121.223 -0.027 0.000 2.307 11 L HA 0.269 4.609 4.340 -0.000 0.000 0.282 11 L C 1.126 177.984 176.870 -0.020 0.000 1.051 11 L CA -0.731 54.094 54.840 -0.026 0.000 0.804 11 L CB 1.124 43.166 42.059 -0.028 0.000 1.197 11 L HN 0.532 nan 8.230 nan 0.000 0.431 12 K N 0.902 121.291 120.400 -0.018 0.000 1.991 12 K HA -0.023 4.296 4.320 -0.000 0.000 0.207 12 K C 0.284 176.875 176.600 -0.015 0.000 1.045 12 K CA 0.777 57.056 56.287 -0.014 0.000 0.937 12 K CB -0.008 32.485 32.500 -0.013 0.000 0.720 12 K HN 0.465 nan 8.250 nan 0.000 0.438 13 E N 1.978 122.168 120.200 -0.018 0.000 2.349 13 E HA 0.093 4.442 4.350 -0.000 0.000 0.262 13 E C -0.417 176.167 176.600 -0.028 0.000 1.088 13 E CA -0.433 55.956 56.400 -0.020 0.000 0.899 13 E CB 0.195 29.883 29.700 -0.020 0.000 1.044 13 E HN 0.126 nan 8.360 nan 0.000 0.420 14 N N 2.542 121.223 118.700 -0.030 0.000 2.468 14 N HA 0.121 4.860 4.740 -0.000 0.000 0.265 14 N C -2.277 173.202 175.510 -0.053 0.000 1.199 14 N CA -0.827 52.196 53.050 -0.044 0.000 0.928 14 N CB -0.093 38.370 38.487 -0.041 0.000 1.059 14 N HN 0.084 nan 8.380 nan 0.000 0.467 15 P HA 0.079 nan 4.420 nan 0.000 0.267 15 P C 0.804 178.056 177.300 -0.080 0.000 1.209 15 P CA -0.187 62.864 63.100 -0.082 0.000 0.763 15 P CB 0.797 32.424 31.700 -0.122 0.000 0.816 16 K N 3.024 123.393 120.400 -0.052 0.000 2.147 16 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 16 K C 1.571 178.150 176.600 -0.035 0.000 1.049 16 K CA 1.261 57.526 56.287 -0.036 0.000 0.936 16 K CB -0.024 32.463 32.500 -0.023 0.000 0.722 16 K HN 0.624 nan 8.250 nan 0.000 0.446 17 E N 0.735 120.910 120.200 -0.042 0.000 2.268 17 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 17 E C 0.232 176.822 176.600 -0.017 0.000 0.995 17 E CA 0.448 56.839 56.400 -0.016 0.000 0.836 17 E CB -0.131 29.577 29.700 0.013 0.000 0.763 17 E HN 0.043 nan 8.360 nan 0.000 0.491 18 A N 1.709 124.441 122.820 -0.146 0.000 2.506 18 A HA 0.210 4.529 4.320 -0.000 0.000 0.320 18 A C 0.673 178.257 177.584 0.000 0.000 1.424 18 A CA -0.442 51.450 52.037 -0.242 0.000 1.044 18 A CB 0.181 18.806 19.000 -0.626 0.000 1.140 18 A HN 0.117 nan 8.150 nan 0.000 0.538 19 E N 1.530 121.822 120.200 0.154 0.000 2.150 19 E HA -0.062 4.287 4.350 -0.000 0.000 0.193 19 E C 0.676 177.372 176.600 0.160 0.000 0.985 19 E CA 1.225 57.719 56.400 0.156 0.000 0.814 19 E CB -0.078 29.751 29.700 0.216 0.000 0.752 19 E HN 0.904 nan 8.360 nan 0.000 0.466 20 I N -4.591 116.100 120.570 0.201 0.000 2.846 20 I HA 0.227 4.397 4.170 -0.000 0.000 0.307 20 I C 1.149 177.284 176.117 0.031 0.000 1.053 20 I CA -0.910 60.453 61.300 0.104 0.000 1.050 20 I CB 1.562 39.617 38.000 0.090 0.000 1.239 20 I HN -0.350 nan 8.210 nan 0.000 0.439 21 V N 2.541 122.412 119.914 -0.072 0.000 2.252 21 V HA -0.277 3.842 4.120 -0.000 0.000 0.249 21 V C 2.705 178.712 176.094 -0.146 0.000 1.056 21 V CA 2.931 65.131 62.300 -0.167 0.000 1.022 21 V CB -1.078 30.515 31.823 -0.385 0.000 0.641 21 V HN 1.055 nan 8.190 nan 0.000 0.445 22 S N -0.772 114.848 115.700 -0.134 0.000 2.387 22 S HA -0.366 4.104 4.470 -0.000 0.000 0.230 22 S C 1.961 176.578 174.600 0.029 0.000 1.035 22 S CA 2.250 60.407 58.200 -0.072 0.000 1.014 22 S CB -0.951 62.225 63.200 -0.040 0.000 0.836 22 S HN 0.830 nan 8.310 nan 0.000 0.466 23 H N 1.641 120.679 119.070 -0.054 0.000 2.307 23 H HA 0.033 4.588 4.556 -0.001 0.000 0.303 23 H C 2.692 177.996 175.328 -0.039 0.000 1.073 23 H CA 1.138 57.162 56.048 -0.040 0.000 1.338 23 H CB -0.101 29.666 29.762 0.010 0.000 1.389 23 H HN 0.385 nan 8.280 nan 0.000 0.503 24 R N 0.650 121.090 120.500 -0.100 0.000 2.103 24 R HA -0.169 4.170 4.340 -0.000 0.000 0.234 24 R C 2.606 178.847 176.300 -0.097 0.000 1.132 24 R CA 1.906 57.915 56.100 -0.152 0.000 0.925 24 R CB -0.414 29.825 30.300 -0.101 0.000 0.842 24 R HN 0.348 nan 8.270 nan 0.000 0.430 25 L N 0.239 121.418 121.223 -0.073 0.000 1.990 25 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 25 L C 2.794 179.654 176.870 -0.017 0.000 1.072 25 L CA 1.816 56.621 54.840 -0.058 0.000 0.755 25 L CB -0.365 41.636 42.059 -0.097 0.000 0.889 25 L HN 0.400 nan 8.230 nan 0.000 0.432 26 M N -0.803 118.803 119.600 0.010 0.000 2.149 26 M HA -0.253 4.226 4.480 -0.000 0.000 0.261 26 M C 2.255 178.582 176.300 0.045 0.000 1.064 26 M CA 1.727 57.065 55.300 0.064 0.000 1.102 26 M CB -0.356 32.293 32.600 0.081 0.000 1.369 26 M HN 0.241 nan 8.290 nan 0.000 0.408 27 L N -0.789 120.436 121.223 0.003 0.000 2.005 27 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 27 L C 2.810 179.672 176.870 -0.013 0.000 1.072 27 L CA 1.111 55.944 54.840 -0.012 0.000 0.744 27 L CB -0.635 41.383 42.059 -0.069 0.000 0.895 27 L HN 0.239 nan 8.230 nan 0.000 0.433 28 R N 0.340 120.825 120.500 -0.025 0.000 2.083 28 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 28 R C 1.946 178.249 176.300 0.005 0.000 1.137 28 R CA 1.599 57.688 56.100 -0.018 0.000 0.951 28 R CB -0.765 29.520 30.300 -0.025 0.000 0.851 28 R HN 0.334 nan 8.270 nan 0.000 0.434 29 A N 0.503 123.341 122.820 0.030 0.000 2.265 29 A HA 0.208 4.528 4.320 -0.000 0.000 0.213 29 A C 0.872 178.508 177.584 0.088 0.000 1.255 29 A CA 0.645 52.725 52.037 0.072 0.000 0.862 29 A CB -0.529 18.535 19.000 0.106 0.000 0.852 29 A HN 0.464 nan 8.150 nan 0.000 0.484 30 G N -0.666 108.160 108.800 0.042 0.000 2.370 30 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.293 30 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.293 30 G C 0.381 175.327 174.900 0.075 0.000 0.992 30 G CA 0.777 45.885 45.100 0.014 0.000 1.247 30 G HN 0.476 nan 8.290 nan 0.000 0.505 31 M N -1.318 118.351 119.600 0.114 0.000 2.329 31 M HA 0.416 4.895 4.480 -0.000 0.000 0.281 31 M C 0.300 176.696 176.300 0.161 0.000 1.088 31 M CA 0.216 55.630 55.300 0.190 0.000 1.108 31 M CB 0.768 33.516 32.600 0.248 0.000 1.657 31 M HN 0.294 nan 8.290 nan 0.000 0.579 32 L N -0.156 121.107 121.223 0.068 0.000 2.465 32 L HA 0.582 4.922 4.340 -0.000 0.000 0.257 32 L C -1.187 175.698 176.870 0.026 0.000 0.988 32 L CA -0.312 54.509 54.840 -0.031 0.000 0.827 32 L CB 2.303 44.280 42.059 -0.137 0.000 1.397 32 L HN 0.057 nan 8.230 nan 0.000 0.410 33 R N 2.228 122.751 120.500 0.037 0.000 2.564 33 R HA 0.405 4.744 4.340 -0.000 0.000 0.284 33 R C -1.458 174.901 176.300 0.100 0.000 1.031 33 R CA -0.563 55.582 56.100 0.075 0.000 0.904 33 R CB 1.702 32.035 30.300 0.056 0.000 1.199 33 R HN 0.720 nan 8.270 nan 0.000 0.443 34 Q N 2.624 122.477 119.800 0.088 0.000 2.293 34 Q HA 0.053 4.392 4.340 -0.000 0.000 0.263 34 Q C -0.144 175.775 176.000 -0.136 0.000 1.002 34 Q CA 0.067 55.810 55.803 -0.100 0.000 0.910 34 Q CB 1.212 29.916 28.738 -0.057 0.000 1.185 34 Q HN 0.605 nan 8.270 nan 0.000 0.401 35 E N 1.411 121.483 120.200 -0.214 0.000 2.389 35 E HA 0.224 4.574 4.350 -0.000 0.000 0.199 35 E C -0.431 176.084 176.600 -0.143 0.000 0.978 35 E CA 0.288 56.606 56.400 -0.137 0.000 0.912 35 E CB 1.018 30.653 29.700 -0.108 0.000 0.907 35 E HN 0.606 nan 8.360 nan 0.000 0.494 36 A N 0.062 122.751 122.820 -0.219 0.000 2.586 36 A HA 0.672 4.992 4.320 -0.000 0.000 0.290 36 A C -1.195 176.246 177.584 -0.239 0.000 1.086 36 A CA -0.252 51.685 52.037 -0.167 0.000 0.665 36 A CB 0.558 19.494 19.000 -0.106 0.000 1.279 36 A HN 0.002 nan 8.150 nan 0.000 0.423 37 A N -0.029 122.698 122.820 -0.155 0.000 2.537 37 A HA 0.480 4.800 4.320 -0.000 0.000 0.260 37 A C 1.665 179.132 177.584 -0.196 0.000 1.082 37 A CA 1.291 53.236 52.037 -0.154 0.000 0.765 37 A CB -1.298 17.652 19.000 -0.082 0.000 1.019 37 A HN 2.835 nan 8.150 nan 0.000 0.507 38 G N 1.840 110.471 108.800 -0.282 0.000 2.166 38 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 38 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 38 G C 0.039 174.766 174.900 -0.289 0.000 0.986 38 G CA 0.719 45.702 45.100 -0.196 0.000 0.683 38 G HN 0.923 nan 8.290 nan 0.000 0.527 39 I N 0.021 120.270 120.570 -0.536 0.000 2.410 39 I HA 0.499 4.669 4.170 -0.000 0.000 0.286 39 I C -0.539 175.217 176.117 -0.601 0.000 1.009 39 I CA -1.116 59.970 61.300 -0.357 0.000 1.111 39 I CB 1.239 39.151 38.000 -0.147 0.000 1.262 39 I HN -0.001 nan 8.210 nan 0.000 0.443 40 Y N 4.210 124.435 120.300 -0.125 0.000 2.393 40 Y HA 0.691 5.241 4.550 -0.001 0.000 0.341 40 Y C 0.457 176.154 175.900 -0.339 0.000 0.988 40 Y CA -0.849 57.078 58.100 -0.288 0.000 1.078 40 Y CB 1.919 40.061 38.460 -0.530 0.000 1.203 40 Y HN 0.579 nan 8.280 nan 0.000 0.453 41 A N 2.171 124.919 122.820 -0.121 0.000 2.316 41 A HA 0.586 4.905 4.320 -0.000 0.000 0.284 41 A C -1.661 175.834 177.584 -0.149 0.000 1.115 41 A CA -0.482 51.526 52.037 -0.049 0.000 0.812 41 A CB 0.259 19.267 19.000 0.013 0.000 1.064 41 A HN 0.803 nan 8.150 nan 0.000 0.489 42 W N 2.424 123.810 121.300 0.144 0.000 2.362 42 W HA 0.544 5.204 4.660 -0.000 0.000 0.316 42 W C -0.457 176.161 176.519 0.165 0.000 1.024 42 W CA -0.320 57.139 57.345 0.191 0.000 1.270 42 W CB 0.933 30.554 29.460 0.268 0.000 1.273 42 W HN 0.470 nan 8.180 nan 0.000 0.424 43 L N 5.381 126.802 121.223 0.331 0.000 2.453 43 L HA 0.277 4.617 4.340 -0.000 0.000 0.261 43 L C -1.059 175.983 176.870 0.285 0.000 1.179 43 L CA -1.700 53.305 54.840 0.275 0.000 0.813 43 L CB 0.359 42.549 42.059 0.219 0.000 1.110 43 L HN 0.148 nan 8.230 nan 0.000 0.466 44 P HA -0.264 nan 4.420 nan 0.000 0.219 44 P C 1.588 179.084 177.300 0.327 0.000 1.161 44 P CA 1.305 64.519 63.100 0.189 0.000 0.909 44 P CB 0.145 31.757 31.700 -0.147 0.000 0.793 45 L N -0.761 120.664 121.223 0.338 0.000 1.994 45 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 45 L C 2.440 179.476 176.870 0.277 0.000 1.071 45 L CA 2.504 57.568 54.840 0.372 0.000 0.745 45 L CB -1.643 40.661 42.059 0.408 0.000 0.892 45 L HN -0.025 nan 8.230 nan 0.000 0.431 46 G N -1.782 107.217 108.800 0.332 0.000 2.529 46 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.219 46 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.219 46 G C 1.682 176.808 174.900 0.377 0.000 1.177 46 G CA 1.150 46.499 45.100 0.414 0.000 0.773 46 G HN 0.612 nan 8.290 nan 0.000 0.573 47 H N 0.928 120.165 119.070 0.278 0.000 2.319 47 H HA -0.064 4.492 4.556 -0.001 0.000 0.297 47 H C 2.923 178.259 175.328 0.013 0.000 1.097 47 H CA 1.729 57.855 56.048 0.131 0.000 1.285 47 H CB 0.110 29.960 29.762 0.146 0.000 1.368 47 H HN 0.301 nan 8.280 nan 0.000 0.495 48 R N -0.234 120.292 120.500 0.044 0.000 2.081 48 R HA -0.098 4.241 4.340 -0.000 0.000 0.235 48 R C 2.617 178.769 176.300 -0.247 0.000 1.131 48 R CA 1.314 57.340 56.100 -0.123 0.000 0.960 48 R CB -0.107 30.113 30.300 -0.134 0.000 0.856 48 R HN 0.147 nan 8.270 nan 0.000 0.436 49 V N 1.405 121.171 119.914 -0.246 0.000 2.270 49 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 49 V C 2.235 178.151 176.094 -0.297 0.000 1.043 49 V CA 1.645 63.718 62.300 -0.379 0.000 1.014 49 V CB -0.528 30.982 31.823 -0.523 0.000 0.645 49 V HN 0.258 nan 8.190 nan 0.000 0.447 50 L N 0.090 121.161 121.223 -0.252 0.000 2.081 50 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 50 L C 2.428 179.090 176.870 -0.347 0.000 1.080 50 L CA 2.033 56.683 54.840 -0.317 0.000 0.754 50 L CB -0.526 41.249 42.059 -0.474 0.000 0.893 50 L HN 0.202 nan 8.230 nan 0.000 0.433 51 K N -0.706 119.457 120.400 -0.397 0.000 2.288 51 K HA -0.090 4.230 4.320 -0.000 0.000 0.201 51 K C 1.968 178.428 176.600 -0.234 0.000 1.048 51 K CA 0.851 56.937 56.287 -0.336 0.000 0.956 51 K CB 0.043 32.314 32.500 -0.381 0.000 0.746 51 K HN 0.427 nan 8.250 nan 0.000 0.461 52 K N 0.793 121.053 120.400 -0.233 0.000 2.031 52 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 52 K C 2.173 178.671 176.600 -0.171 0.000 1.049 52 K CA 0.872 57.045 56.287 -0.190 0.000 0.939 52 K CB -0.201 32.174 32.500 -0.208 0.000 0.717 52 K HN 0.072 nan 8.250 nan 0.000 0.438 53 I N 1.865 122.325 120.570 -0.184 0.000 2.118 53 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 53 I C 2.757 178.777 176.117 -0.162 0.000 1.070 53 I CA 1.492 62.700 61.300 -0.153 0.000 1.327 53 I CB -0.331 37.589 38.000 -0.134 0.000 1.034 53 I HN 0.300 nan 8.210 nan 0.000 0.405 54 E N 0.505 120.594 120.200 -0.184 0.000 2.097 54 E HA -0.353 3.997 4.350 -0.000 0.000 0.196 54 E C 2.165 178.687 176.600 -0.131 0.000 1.000 54 E CA 1.771 58.069 56.400 -0.171 0.000 0.804 54 E CB -0.021 29.561 29.700 -0.197 0.000 0.740 54 E HN 0.362 nan 8.360 nan 0.000 0.454 55 Q N 0.736 120.460 119.800 -0.126 0.000 2.079 55 Q HA -0.093 4.246 4.340 -0.000 0.000 0.200 55 Q C 2.052 177.991 176.000 -0.101 0.000 0.974 55 Q CA 1.568 57.312 55.803 -0.098 0.000 0.840 55 Q CB -0.234 28.448 28.738 -0.093 0.000 0.898 55 Q HN 0.441 nan 8.270 nan 0.000 0.430 56 I N -0.680 119.818 120.570 -0.119 0.000 2.361 56 I HA -0.222 3.947 4.170 -0.000 0.000 0.251 56 I C 1.925 177.941 176.117 -0.169 0.000 1.133 56 I CA 0.631 61.855 61.300 -0.128 0.000 1.413 56 I CB -0.151 37.772 38.000 -0.127 0.000 1.073 56 I HN 0.052 nan 8.210 nan 0.000 0.424 57 V N 0.677 120.476 119.914 -0.191 0.000 2.453 57 V HA -0.215 3.904 4.120 -0.000 0.000 0.247 57 V C 2.612 178.584 176.094 -0.203 0.000 1.048 57 V CA 1.633 63.785 62.300 -0.245 0.000 1.049 57 V CB -0.664 31.011 31.823 -0.247 0.000 0.672 57 V HN 0.393 nan 8.190 nan 0.000 0.457 58 R N 0.336 120.770 120.500 -0.111 0.000 2.070 58 R HA -0.211 4.128 4.340 -0.000 0.000 0.233 58 R C 2.313 178.580 176.300 -0.054 0.000 1.137 58 R CA 2.163 58.251 56.100 -0.021 0.000 0.945 58 R CB -0.271 30.046 30.300 0.029 0.000 0.845 58 R HN 0.587 nan 8.270 nan 0.000 0.430 59 E N -0.122 120.036 120.200 -0.069 0.000 2.070 59 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 59 E C 1.991 178.529 176.600 -0.104 0.000 1.004 59 E CA 1.516 57.875 56.400 -0.068 0.000 0.805 59 E CB 0.007 29.669 29.700 -0.063 0.000 0.744 59 E HN 0.343 nan 8.360 nan 0.000 0.451 60 E N 0.244 120.354 120.200 -0.151 0.000 2.208 60 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 60 E C 2.074 178.522 176.600 -0.253 0.000 0.988 60 E CA 0.592 56.887 56.400 -0.175 0.000 0.828 60 E CB 0.009 29.591 29.700 -0.197 0.000 0.763 60 E HN 0.258 nan 8.360 nan 0.000 0.478 61 Q N 0.636 120.248 119.800 -0.313 0.000 2.079 61 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 61 Q C 1.781 177.597 176.000 -0.307 0.000 0.974 61 Q CA 0.854 56.391 55.803 -0.443 0.000 0.840 61 Q CB -0.302 27.920 28.738 -0.859 0.000 0.898 61 Q HN 0.263 nan 8.270 nan 0.000 0.430 62 N N 0.637 119.241 118.700 -0.160 0.000 2.142 62 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 62 N C 1.683 177.110 175.510 -0.139 0.000 1.023 62 N CA 0.772 53.783 53.050 -0.066 0.000 0.852 62 N CB -0.370 38.119 38.487 0.002 0.000 0.998 62 N HN 0.228 nan 8.380 nan 0.000 0.424 63 R N 0.944 121.346 120.500 -0.163 0.000 2.193 63 R HA 0.020 4.359 4.340 -0.000 0.000 0.229 63 R C 1.066 177.089 176.300 -0.463 0.000 1.110 63 R CA 1.091 57.098 56.100 -0.155 0.000 0.988 63 R CB -0.045 30.236 30.300 -0.033 0.000 0.871 63 R HN 0.143 nan 8.270 nan 0.000 0.458 64 A N -0.501 121.875 122.820 -0.741 0.000 2.337 64 A HA 0.267 4.587 4.320 -0.000 0.000 0.227 64 A C 1.162 178.393 177.584 -0.589 0.000 1.259 64 A CA 0.547 51.819 52.037 -1.275 0.000 0.870 64 A CB 0.022 18.391 19.000 -1.052 0.000 0.927 64 A HN 0.513 nan 8.150 nan 0.000 0.497 65 G N -1.782 106.826 108.800 -0.321 0.000 2.159 65 G HA2 0.044 4.004 3.960 -0.000 0.000 0.256 65 G HA3 0.044 4.004 3.960 -0.000 0.000 0.256 65 G C 0.496 175.362 174.900 -0.057 0.000 0.977 65 G CA 0.349 45.368 45.100 -0.136 0.000 0.652 65 G HN 1.592 nan 8.290 nan 0.000 0.531 66 A N -0.481 122.298 122.820 -0.067 0.000 2.332 66 A HA 0.775 5.094 4.320 -0.000 0.000 0.258 66 A C 0.206 177.944 177.584 0.257 0.000 1.087 66 A CA -0.006 52.088 52.037 0.094 0.000 0.802 66 A CB 0.501 19.515 19.000 0.024 0.000 1.042 66 A HN 0.828 nan 8.150 nan 0.000 0.489 67 I N 0.855 121.605 120.570 0.301 0.000 2.389 67 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 67 I C 0.243 176.312 176.117 -0.079 0.000 0.999 67 I CA -0.184 61.202 61.300 0.142 0.000 1.129 67 I CB 1.736 39.784 38.000 0.080 0.000 1.288 67 I HN 0.827 nan 8.210 nan 0.000 0.444 68 E N 6.751 126.759 120.200 -0.320 0.000 2.324 68 E HA 0.352 4.702 4.350 -0.000 0.000 0.271 68 E C -0.960 175.446 176.600 -0.324 0.000 1.028 68 E CA -0.372 55.582 56.400 -0.743 0.000 0.890 68 E CB 0.685 30.040 29.700 -0.575 0.000 1.004 68 E HN 0.485 nan 8.360 nan 0.000 0.431 69 L N 2.683 123.749 121.223 -0.263 0.000 2.563 69 L HA 0.761 5.101 4.340 -0.000 0.000 0.255 69 L C -1.349 175.504 176.870 -0.028 0.000 1.444 69 L CA -1.242 53.535 54.840 -0.105 0.000 1.526 69 L CB 0.093 42.118 42.059 -0.058 0.000 1.929 69 L HN 0.487 nan 8.230 nan 0.000 0.563 70 L N -0.022 121.217 121.223 0.028 0.000 2.614 70 L HA 0.652 4.991 4.340 -0.000 0.000 0.264 70 L C -1.279 175.663 176.870 0.120 0.000 0.940 70 L CA -0.075 54.851 54.840 0.143 0.000 0.903 70 L CB 1.802 43.919 42.059 0.096 0.000 1.306 70 L HN 0.678 nan 8.230 nan 0.000 0.410 71 M N 5.288 125.016 119.600 0.212 0.000 2.471 71 M HA 0.615 5.094 4.480 -0.000 0.000 0.309 71 M C -2.211 174.181 176.300 0.152 0.000 1.186 71 M CA -1.596 53.753 55.300 0.081 0.000 1.008 71 M CB 1.388 33.923 32.600 -0.108 0.000 1.551 71 M HN 0.431 nan 8.290 nan 0.000 0.477 72 P HA 0.234 nan 4.420 nan 0.000 0.278 72 P C 0.110 177.419 177.300 0.014 0.000 1.258 72 P CA -0.454 62.670 63.100 0.040 0.000 0.811 72 P CB 0.304 32.006 31.700 0.003 0.000 1.063 73 T N -1.939 112.572 114.554 -0.071 0.000 2.915 73 T HA 0.028 4.378 4.350 -0.000 0.000 0.269 73 T C 0.779 175.250 174.700 -0.383 0.000 1.071 73 T CA 0.849 62.792 62.100 -0.262 0.000 1.132 73 T CB -0.556 68.043 68.868 -0.447 0.000 0.878 73 T HN 0.192 nan 8.240 nan 0.000 0.479 74 L N 2.045 123.126 121.223 -0.236 0.000 2.262 74 L HA 0.442 4.782 4.340 -0.000 0.000 0.288 74 L C -0.045 176.793 176.870 -0.054 0.000 1.035 74 L CA -0.630 54.105 54.840 -0.175 0.000 0.820 74 L CB 1.401 43.371 42.059 -0.148 0.000 1.204 74 L HN 0.208 nan 8.230 nan 0.000 0.424 75 Q N 2.858 122.655 119.800 -0.005 0.000 2.215 75 Q HA 0.565 4.905 4.340 -0.000 0.000 0.256 75 Q C -0.836 175.202 176.000 0.063 0.000 0.972 75 Q CA -0.880 54.973 55.803 0.083 0.000 0.889 75 Q CB 2.754 31.647 28.738 0.257 0.000 1.281 75 Q HN 0.515 nan 8.270 nan 0.000 0.456 76 L N 1.595 122.873 121.223 0.091 0.000 2.281 76 L HA 0.207 4.547 4.340 -0.000 0.000 0.285 76 L C 1.045 177.962 176.870 0.078 0.000 1.074 76 L CA -0.262 54.605 54.840 0.046 0.000 0.817 76 L CB 0.979 43.050 42.059 0.021 0.000 1.168 76 L HN 0.903 nan 8.230 nan 0.000 0.434 77 A N 2.461 125.234 122.820 -0.078 0.000 1.917 77 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 77 A C 1.748 179.178 177.584 -0.258 0.000 1.182 77 A CA 1.860 53.703 52.037 -0.324 0.000 0.633 77 A CB -0.341 18.256 19.000 -0.671 0.000 0.819 77 A HN 0.846 nan 8.150 nan 0.000 0.448 78 D N -0.672 119.628 120.400 -0.167 0.000 2.172 78 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 78 D C 1.753 178.039 176.300 -0.023 0.000 0.999 78 D CA 1.463 55.407 54.000 -0.095 0.000 0.856 78 D CB -0.333 40.432 40.800 -0.060 0.000 0.934 78 D HN 0.371 nan 8.370 nan 0.000 0.453 79 L N -0.609 120.633 121.223 0.032 0.000 2.017 79 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 79 L C 1.873 178.757 176.870 0.023 0.000 1.073 79 L CA 1.560 56.414 54.840 0.025 0.000 0.745 79 L CB -0.761 41.320 42.059 0.037 0.000 0.894 79 L HN 0.083 nan 8.230 nan 0.000 0.432 80 W N 0.060 121.327 121.300 -0.055 0.000 2.425 80 W HA -0.048 4.611 4.660 -0.000 0.000 0.277 80 W C 2.676 179.225 176.519 0.050 0.000 1.231 80 W CA 0.978 58.341 57.345 0.030 0.000 1.248 80 W CB -0.368 29.154 29.460 0.104 0.000 1.117 80 W HN 0.058 nan 8.180 nan 0.000 0.568 81 R N 0.280 120.876 120.500 0.161 0.000 2.120 81 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 81 R C 1.845 178.185 176.300 0.067 0.000 1.123 81 R CA 1.526 57.689 56.100 0.105 0.000 0.975 81 R CB -0.401 29.907 30.300 0.015 0.000 0.866 81 R HN 0.289 nan 8.270 nan 0.000 0.446 82 E N -0.078 120.140 120.200 0.030 0.000 2.153 82 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 82 E C 1.606 178.204 176.600 -0.002 0.000 0.988 82 E CA 1.669 58.071 56.400 0.003 0.000 0.811 82 E CB 0.107 29.796 29.700 -0.018 0.000 0.746 82 E HN 0.368 nan 8.360 nan 0.000 0.466 83 S N -2.095 113.605 115.700 -0.001 0.000 2.523 83 S HA 0.320 4.790 4.470 -0.000 0.000 0.217 83 S C 1.421 176.005 174.600 -0.026 0.000 0.996 83 S CA 0.305 58.483 58.200 -0.037 0.000 0.921 83 S CB 1.267 64.449 63.200 -0.031 0.000 0.829 83 S HN 0.357 nan 8.310 nan 0.000 0.495 84 G N 2.691 111.524 108.800 0.056 0.000 2.349 84 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.213 84 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.213 84 G C 1.052 176.064 174.900 0.186 0.000 1.044 84 G CA 0.011 45.162 45.100 0.085 0.000 0.633 84 G HN 0.404 nan 8.290 nan 0.000 0.506 85 R N -0.284 120.356 120.500 0.233 0.000 2.316 85 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 85 R C 1.974 178.620 176.300 0.577 0.000 1.137 85 R CA 1.353 57.700 56.100 0.410 0.000 1.012 85 R CB -0.424 30.173 30.300 0.495 0.000 0.859 85 R HN 0.575 nan 8.270 nan 0.000 0.474 86 Y N 2.253 122.777 120.300 0.373 0.000 2.139 86 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 86 Y C 0.654 176.652 175.900 0.164 0.000 1.179 86 Y CA 1.762 60.024 58.100 0.270 0.000 1.161 86 Y CB -0.140 38.432 38.460 0.188 0.000 0.970 86 Y HN 0.037 nan 8.280 nan 0.000 0.511 87 D N -0.936 119.534 120.400 0.116 0.000 2.491 87 D HA 0.386 5.026 4.640 -0.000 0.000 0.228 87 D C 0.456 176.777 176.300 0.035 0.000 1.183 87 D CA 0.675 54.652 54.000 -0.037 0.000 0.827 87 D CB 0.191 40.977 40.800 -0.024 0.000 0.989 87 D HN 0.273 nan 8.370 nan 0.000 0.494 88 A N -0.478 122.412 122.820 0.117 0.000 2.543 88 A HA 0.195 4.515 4.320 -0.000 0.000 0.279 88 A C 0.069 177.713 177.584 0.100 0.000 0.917 88 A CA -0.379 51.713 52.037 0.091 0.000 1.036 88 A CB -0.159 18.893 19.000 0.087 0.000 1.227 88 A HN 0.190 nan 8.150 nan 0.000 0.503 89 Y N -0.263 120.082 120.300 0.076 0.000 2.442 89 Y HA 0.374 4.923 4.550 -0.000 0.000 0.250 89 Y C 1.796 177.714 175.900 0.029 0.000 1.113 89 Y CA 0.564 58.709 58.100 0.074 0.000 1.273 89 Y CB 0.677 39.175 38.460 0.063 0.000 1.138 89 Y HN 0.638 nan 8.280 nan 0.000 0.522 90 G N 1.340 110.190 108.800 0.082 0.000 2.566 90 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.280 90 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.280 90 G C -1.647 173.281 174.900 0.047 0.000 1.225 90 G CA 0.082 45.201 45.100 0.030 0.000 0.966 90 G HN 0.199 nan 8.290 nan 0.000 0.560 91 P HA 0.149 nan 4.420 nan 0.000 0.241 91 P C 1.158 178.508 177.300 0.084 0.000 1.191 91 P CA 1.311 64.435 63.100 0.040 0.000 0.771 91 P CB 0.060 31.777 31.700 0.029 0.000 0.929 92 E N -0.552 119.729 120.200 0.134 0.000 2.512 92 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 92 E C 0.631 177.360 176.600 0.215 0.000 1.083 92 E CA 0.078 56.591 56.400 0.189 0.000 0.873 92 E CB -0.423 29.406 29.700 0.214 0.000 0.897 92 E HN 0.365 nan 8.360 nan 0.000 0.514 93 M N 1.738 121.421 119.600 0.137 0.000 2.088 93 M HA 0.206 4.685 4.480 -0.000 0.000 0.346 93 M C -0.920 175.385 176.300 0.009 0.000 1.111 93 M CA -0.983 54.342 55.300 0.041 0.000 1.017 93 M CB 0.828 33.385 32.600 -0.071 0.000 1.568 93 M HN -0.059 nan 8.290 nan 0.000 0.445 94 L N 6.840 128.071 121.223 0.013 0.000 2.433 94 L HA 0.275 4.615 4.340 -0.000 0.000 0.275 94 L C -0.363 176.458 176.870 -0.082 0.000 1.128 94 L CA 0.776 55.555 54.840 -0.101 0.000 0.875 94 L CB 0.052 41.891 42.059 -0.367 0.000 1.171 94 L HN 0.660 nan 8.230 nan 0.000 0.463 95 R N 6.265 126.727 120.500 -0.063 0.000 2.368 95 R HA 0.636 4.976 4.340 -0.000 0.000 0.302 95 R C -0.923 175.360 176.300 -0.029 0.000 1.002 95 R CA -0.710 55.374 56.100 -0.026 0.000 0.929 95 R CB 1.400 31.701 30.300 0.003 0.000 1.073 95 R HN 0.567 nan 8.270 nan 0.000 0.464 96 I N 0.959 121.521 120.570 -0.014 0.000 2.689 96 I HA 0.458 4.628 4.170 -0.000 0.000 0.299 96 I C -0.474 175.640 176.117 -0.006 0.000 1.059 96 I CA -0.994 60.294 61.300 -0.020 0.000 1.055 96 I CB 2.295 40.279 38.000 -0.027 0.000 1.243 96 I HN 0.608 nan 8.210 nan 0.000 0.425 97 A N 3.710 126.523 122.820 -0.011 0.000 2.303 97 A HA 0.628 4.948 4.320 -0.000 0.000 0.320 97 A C -0.765 176.806 177.584 -0.022 0.000 1.192 97 A CA -0.637 51.396 52.037 -0.007 0.000 0.821 97 A CB 0.676 19.674 19.000 -0.003 0.000 1.188 97 A HN 0.759 nan 8.150 nan 0.000 0.492 98 D N 1.354 121.742 120.400 -0.021 0.000 2.433 98 D HA 0.085 4.725 4.640 -0.000 0.000 0.255 98 D C 1.265 177.512 176.300 -0.087 0.000 1.226 98 D CA -0.509 53.463 54.000 -0.048 0.000 1.015 98 D CB 0.389 41.170 40.800 -0.030 0.000 1.091 98 D HN 0.584 nan 8.370 nan 0.000 0.527 99 R N -0.819 119.573 120.500 -0.180 0.000 2.249 99 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 99 R C 0.536 176.654 176.300 -0.303 0.000 1.121 99 R CA 1.079 57.021 56.100 -0.264 0.000 0.997 99 R CB -0.593 29.484 30.300 -0.371 0.000 0.867 99 R HN 0.455 nan 8.270 nan 0.000 0.465 100 H N 0.996 120.061 119.070 -0.009 0.000 2.505 100 H HA 0.272 4.828 4.556 -0.001 0.000 0.289 100 H C -0.093 175.231 175.328 -0.007 0.000 1.052 100 H CA -0.135 55.908 56.048 -0.008 0.000 1.156 100 H CB 0.464 30.221 29.762 -0.009 0.000 1.507 100 H HN 0.201 nan 8.280 nan 0.000 0.548 101 K N 0.902 121.332 120.400 0.050 0.000 3.192 101 K HA -0.156 4.164 4.320 -0.000 0.000 0.278 101 K C -0.218 176.404 176.600 0.038 0.000 1.164 101 K CA 0.310 56.617 56.287 0.034 0.000 0.816 101 K CB -0.635 31.887 32.500 0.036 0.000 1.256 101 K HN 0.291 nan 8.250 nan 0.000 0.497 102 R N 1.374 121.898 120.500 0.041 0.000 2.312 102 R HA 0.145 4.484 4.340 -0.000 0.000 0.311 102 R C -0.188 176.118 176.300 0.011 0.000 1.004 102 R CA -0.487 55.630 56.100 0.029 0.000 0.902 102 R CB 0.754 31.079 30.300 0.042 0.000 1.073 102 R HN 0.205 nan 8.270 nan 0.000 0.457 103 E N 4.077 124.276 120.200 -0.001 0.000 2.159 103 E HA 0.092 4.442 4.350 -0.000 0.000 0.272 103 E C -0.207 176.376 176.600 -0.029 0.000 1.138 103 E CA 0.188 56.585 56.400 -0.005 0.000 0.915 103 E CB 0.410 30.097 29.700 -0.021 0.000 1.028 103 E HN 0.229 nan 8.360 nan 0.000 0.423 104 L N 3.536 124.751 121.223 -0.013 0.000 2.313 104 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 104 L C -0.263 176.592 176.870 -0.026 0.000 1.010 104 L CA -1.308 53.517 54.840 -0.025 0.000 0.814 104 L CB 0.900 42.944 42.059 -0.024 0.000 1.304 104 L HN 0.433 nan 8.230 nan 0.000 0.441 105 L N -1.501 119.689 121.223 -0.055 0.000 2.376 105 L HA 0.540 4.880 4.340 -0.000 0.000 0.258 105 L C -1.203 175.642 176.870 -0.040 0.000 1.013 105 L CA -0.780 54.016 54.840 -0.073 0.000 0.822 105 L CB 1.676 43.615 42.059 -0.201 0.000 1.388 105 L HN 0.352 nan 8.230 nan 0.000 0.413 106 Y N 0.964 121.192 120.300 -0.120 0.000 2.404 106 Y HA 0.562 5.112 4.550 -0.000 0.000 0.344 106 Y C 1.014 176.900 175.900 -0.024 0.000 0.995 106 Y CA -0.377 57.686 58.100 -0.061 0.000 1.201 106 Y CB 1.214 39.608 38.460 -0.110 0.000 1.151 106 Y HN 0.917 nan 8.280 nan 0.000 0.517 107 G N 7.976 116.886 108.800 0.183 0.000 2.299 107 G HA2 0.085 4.044 3.960 -0.000 0.000 0.256 107 G HA3 0.085 4.044 3.960 -0.000 0.000 0.256 107 G C -1.933 173.118 174.900 0.252 0.000 1.259 107 G CA -0.982 44.238 45.100 0.200 0.000 0.943 107 G HN 0.643 nan 8.290 nan 0.000 0.479 108 P HA 0.085 nan 4.420 nan 0.000 0.240 108 P C 0.599 178.017 177.300 0.197 0.000 1.190 108 P CA 0.656 63.825 63.100 0.114 0.000 0.781 108 P CB 0.866 32.450 31.700 -0.193 0.000 0.931 109 T N -1.313 113.396 114.554 0.258 0.000 2.652 109 T HA 0.287 4.637 4.350 -0.000 0.000 0.303 109 T C -1.268 173.606 174.700 0.290 0.000 1.738 109 T CA -0.477 61.807 62.100 0.306 0.000 0.969 109 T CB 0.059 69.109 68.868 0.302 0.000 1.778 109 T HN -0.191 nan 8.240 nan 0.000 0.494 110 N N -0.084 118.741 118.700 0.207 0.000 2.301 110 N HA 0.239 4.979 4.740 -0.000 0.000 0.247 110 N C 0.558 175.725 175.510 -0.572 0.000 1.347 110 N CA -0.193 52.805 53.050 -0.086 0.000 0.844 110 N CB 0.841 39.310 38.487 -0.029 0.000 1.332 110 N HN 0.454 nan 8.380 nan 0.000 0.494 111 E N 1.117 120.985 120.200 -0.554 0.000 2.033 111 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 111 E C 1.227 177.268 176.600 -0.932 0.000 1.011 111 E CA 1.569 57.399 56.400 -0.950 0.000 0.815 111 E CB 0.064 28.844 29.700 -1.533 0.000 0.755 111 E HN 0.356 nan 8.360 nan 0.000 0.451 112 E N -0.124 119.571 120.200 -0.842 0.000 2.106 112 E HA -0.140 4.209 4.350 -0.000 0.000 0.192 112 E C 1.989 178.361 176.600 -0.380 0.000 0.984 112 E CA 1.133 57.200 56.400 -0.555 0.000 0.806 112 E CB -0.191 29.142 29.700 -0.611 0.000 0.750 112 E HN 0.274 nan 8.360 nan 0.000 0.458 113 M N 0.083 119.458 119.600 -0.374 0.000 2.099 113 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 113 M C 2.041 178.213 176.300 -0.213 0.000 1.067 113 M CA 1.247 56.411 55.300 -0.228 0.000 1.124 113 M CB 0.012 32.517 32.600 -0.159 0.000 1.353 113 M HN 0.188 nan 8.290 nan 0.000 0.410 114 I N 0.435 120.808 120.570 -0.327 0.000 2.361 114 I HA -0.239 3.930 4.170 -0.000 0.000 0.251 114 I C 1.876 177.993 176.117 -0.001 0.000 1.133 114 I CA 1.790 62.957 61.300 -0.222 0.000 1.413 114 I CB -0.478 37.227 38.000 -0.492 0.000 1.073 114 I HN 0.373 nan 8.210 nan 0.000 0.424 115 T N 0.098 114.623 114.554 -0.048 0.000 2.857 115 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 115 T C 1.845 176.578 174.700 0.056 0.000 1.048 115 T CA 1.196 63.355 62.100 0.098 0.000 1.139 115 T CB -0.295 68.599 68.868 0.043 0.000 0.874 115 T HN 0.410 nan 8.240 nan 0.000 0.455 116 E N 1.249 121.423 120.200 -0.043 0.000 2.085 116 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 116 E C 2.136 178.681 176.600 -0.091 0.000 0.994 116 E CA 1.093 57.452 56.400 -0.067 0.000 0.801 116 E CB -0.282 29.363 29.700 -0.092 0.000 0.743 116 E HN 0.504 nan 8.360 nan 0.000 0.453 117 I N 0.033 120.564 120.570 -0.065 0.000 2.202 117 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 117 I C 2.436 178.501 176.117 -0.086 0.000 1.091 117 I CA 0.893 62.150 61.300 -0.072 0.000 1.368 117 I CB -0.333 37.681 38.000 0.023 0.000 1.058 117 I HN 0.087 nan 8.210 nan 0.000 0.410 118 F N 2.516 122.351 119.950 -0.192 0.000 2.134 118 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 118 F C 2.775 178.451 175.800 -0.206 0.000 1.097 118 F CA 1.779 59.610 58.000 -0.282 0.000 1.264 118 F CB -0.229 38.411 39.000 -0.600 0.000 1.001 118 F HN -0.033 nan 8.300 nan 0.000 0.479 119 R N 0.573 121.055 120.500 -0.029 0.000 2.148 119 R HA 0.059 4.399 4.340 -0.000 0.000 0.223 119 R C 2.126 178.286 176.300 -0.232 0.000 1.088 119 R CA 1.048 57.105 56.100 -0.072 0.000 0.985 119 R CB -1.060 29.261 30.300 0.035 0.000 0.880 119 R HN 0.260 nan 8.270 nan 0.000 0.451 120 A N 0.482 123.075 122.820 -0.378 0.000 2.019 120 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 120 A C 0.893 178.137 177.584 -0.566 0.000 1.164 120 A CA 0.995 52.683 52.037 -0.581 0.000 0.644 120 A CB -0.302 18.118 19.000 -0.966 0.000 0.805 120 A HN 0.541 nan 8.150 nan 0.000 0.449 121 Y N -2.204 117.959 120.300 -0.229 0.000 2.441 121 Y HA 0.378 4.928 4.550 -0.000 0.000 0.266 121 Y C 0.108 175.811 175.900 -0.329 0.000 1.093 121 Y CA -1.364 56.592 58.100 -0.240 0.000 1.246 121 Y CB 0.603 38.930 38.460 -0.223 0.000 1.262 121 Y HN -0.006 nan 8.280 nan 0.000 0.518 122 I N 2.171 122.490 120.570 -0.418 0.000 2.339 122 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 122 I C 0.384 176.279 176.117 -0.370 0.000 0.994 122 I CA -0.657 60.319 61.300 -0.540 0.000 1.191 122 I CB 1.594 38.923 38.000 -1.118 0.000 1.343 122 I HN 0.174 nan 8.210 nan 0.000 0.458 123 K N 2.522 122.822 120.400 -0.167 0.000 2.521 123 K HA 0.167 4.487 4.320 -0.000 0.000 0.213 123 K C 0.409 177.021 176.600 0.020 0.000 1.223 123 K CA 0.016 56.271 56.287 -0.052 0.000 1.013 123 K CB 1.397 33.875 32.500 -0.036 0.000 1.017 123 K HN 0.442 nan 8.250 nan 0.000 0.591 124 S N 0.599 116.302 115.700 0.004 0.000 2.482 124 S HA 0.231 4.701 4.470 -0.000 0.000 0.303 124 S C 0.879 175.516 174.600 0.063 0.000 1.091 124 S CA -0.816 57.414 58.200 0.050 0.000 1.057 124 S CB 0.696 63.878 63.200 -0.030 0.000 1.031 124 S HN 0.335 nan 8.310 nan 0.000 0.485 125 Y N 3.606 123.950 120.300 0.073 0.000 2.315 125 Y HA 0.033 4.583 4.550 -0.000 0.000 0.288 125 Y C 1.658 177.604 175.900 0.078 0.000 1.154 125 Y CA 1.437 59.592 58.100 0.093 0.000 1.229 125 Y CB -0.348 38.159 38.460 0.079 0.000 0.980 125 Y HN 0.630 nan 8.280 nan 0.000 0.540 126 K N 0.371 120.216 120.400 -0.924 0.000 2.360 126 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 126 K C 1.982 178.434 176.600 -0.247 0.000 1.046 126 K CA 1.212 57.085 56.287 -0.690 0.000 0.945 126 K CB -0.127 32.013 32.500 -0.601 0.000 0.750 126 K HN 0.328 nan 8.250 nan 0.000 0.464 127 S N 0.411 116.033 115.700 -0.130 0.000 2.496 127 S HA 0.107 4.576 4.470 -0.000 0.000 0.224 127 S C 0.612 175.250 174.600 0.063 0.000 0.996 127 S CA 0.286 58.468 58.200 -0.031 0.000 0.927 127 S CB 0.126 63.306 63.200 -0.034 0.000 0.774 127 S HN 0.127 nan 8.310 nan 0.000 0.524 128 L N 2.269 123.558 121.223 0.110 0.000 2.358 128 L HA 0.455 4.795 4.340 -0.000 0.000 0.268 128 L C -2.250 174.701 176.870 0.134 0.000 1.032 128 L CA -2.503 52.449 54.840 0.186 0.000 0.805 128 L CB 0.059 42.276 42.059 0.263 0.000 1.253 128 L HN -0.072 nan 8.230 nan 0.000 0.452 129 P HA 0.164 nan 4.420 nan 0.000 0.268 129 P C -1.107 176.304 177.300 0.186 0.000 1.205 129 P CA -0.191 63.009 63.100 0.167 0.000 0.771 129 P CB 1.383 33.155 31.700 0.120 0.000 0.858 130 L N 3.071 124.460 121.223 0.276 0.000 2.409 130 L HA 0.515 4.854 4.340 -0.000 0.000 0.272 130 L C -0.877 176.229 176.870 0.394 0.000 0.980 130 L CA -0.430 54.596 54.840 0.309 0.000 0.826 130 L CB 1.678 43.956 42.059 0.365 0.000 1.268 130 L HN 0.281 nan 8.230 nan 0.000 0.407 131 N N 5.774 124.649 118.700 0.291 0.000 2.479 131 N HA 0.467 5.207 4.740 -0.000 0.000 0.261 131 N C -1.663 174.050 175.510 0.339 0.000 0.979 131 N CA -0.275 52.952 53.050 0.295 0.000 0.930 131 N CB 1.094 39.660 38.487 0.132 0.000 1.172 131 N HN 0.635 nan 8.380 nan 0.000 0.499 132 L N 3.780 125.271 121.223 0.446 0.000 2.331 132 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 132 L C -0.628 176.530 176.870 0.480 0.000 1.022 132 L CA -1.104 53.969 54.840 0.390 0.000 0.812 132 L CB 1.221 43.491 42.059 0.353 0.000 1.257 132 L HN 0.548 nan 8.230 nan 0.000 0.435 133 Y N 0.510 120.950 120.300 0.233 0.000 2.609 133 Y HA 0.727 5.277 4.550 -0.001 0.000 0.336 133 Y C -1.195 174.868 175.900 0.272 0.000 1.129 133 Y CA -1.093 57.165 58.100 0.263 0.000 1.040 133 Y CB 1.369 39.932 38.460 0.173 0.000 1.310 133 Y HN 0.640 nan 8.280 nan 0.000 0.460 134 H N 1.567 120.738 119.070 0.169 0.000 3.008 134 H HA 0.657 5.213 4.556 -0.001 0.000 0.354 134 H C -2.019 173.393 175.328 0.139 0.000 1.252 134 H CA -2.239 53.810 56.048 0.003 0.000 1.117 134 H CB 1.631 31.399 29.762 0.010 0.000 1.857 134 H HN 0.889 nan 8.280 nan 0.000 0.547 135 I N 2.006 122.534 120.570 -0.070 0.000 2.390 135 I HA 0.318 4.488 4.170 -0.000 0.000 0.283 135 I C -0.615 175.263 176.117 -0.399 0.000 1.016 135 I CA -0.353 60.822 61.300 -0.209 0.000 1.151 135 I CB 1.342 39.275 38.000 -0.113 0.000 1.293 135 I HN 0.416 nan 8.210 nan 0.000 0.458 136 Q N 5.307 124.764 119.800 -0.571 0.000 2.377 136 Q HA 0.396 4.736 4.340 -0.000 0.000 0.279 136 Q C -1.866 173.899 176.000 -0.393 0.000 1.049 136 Q CA -0.587 54.933 55.803 -0.472 0.000 0.825 136 Q CB 1.688 30.066 28.738 -0.601 0.000 1.401 136 Q HN 0.387 nan 8.270 nan 0.000 0.404 137 W N 3.046 124.310 121.300 -0.061 0.000 2.210 137 W HA 0.374 5.034 4.660 -0.001 0.000 0.330 137 W C 0.322 176.869 176.519 0.047 0.000 1.334 137 W CA 0.167 57.516 57.345 0.006 0.000 1.227 137 W CB 0.670 30.210 29.460 0.132 0.000 1.178 137 W HN 0.278 nan 8.180 nan 0.000 0.560 138 K N 2.694 123.139 120.400 0.075 0.000 2.444 138 K HA 0.593 4.912 4.320 -0.000 0.000 0.252 138 K C -1.772 174.788 176.600 -0.067 0.000 0.993 138 K CA -1.271 54.992 56.287 -0.039 0.000 0.847 138 K CB 2.595 34.769 32.500 -0.544 0.000 1.340 138 K HN 0.310 nan 8.250 nan 0.000 0.446 139 F N 1.323 121.243 119.950 -0.049 0.000 2.507 139 F HA 0.404 4.931 4.527 -0.001 0.000 0.328 139 F C -0.688 175.192 175.800 0.134 0.000 1.136 139 F CA -0.649 57.297 58.000 -0.089 0.000 0.930 139 F CB 1.498 40.174 39.000 -0.540 0.000 1.166 139 F HN 0.247 nan 8.300 nan 0.000 0.436 140 R N 3.634 124.213 120.500 0.132 0.000 2.439 140 R HA 0.160 4.500 4.340 -0.000 0.000 0.310 140 R C -1.210 175.089 176.300 -0.001 0.000 0.955 140 R CA -0.927 55.303 56.100 0.216 0.000 0.853 140 R CB 1.391 31.866 30.300 0.292 0.000 1.171 140 R HN 0.497 nan 8.270 nan 0.000 0.449 141 D N 2.824 123.389 120.400 0.275 0.000 2.597 141 D HA -0.038 4.601 4.640 -0.000 0.000 0.228 141 D C -0.224 176.142 176.300 0.110 0.000 1.120 141 D CA 0.165 54.327 54.000 0.269 0.000 1.083 141 D CB 0.009 40.995 40.800 0.311 0.000 1.116 141 D HN 0.325 nan 8.370 nan 0.000 0.487 142 E N 1.072 121.282 120.200 0.017 0.000 2.417 142 E HA -0.073 4.277 4.350 -0.000 0.000 0.261 142 E C 1.155 177.763 176.600 0.013 0.000 1.000 142 E CA 0.183 56.588 56.400 0.008 0.000 0.919 142 E CB 0.718 30.396 29.700 -0.036 0.000 0.955 142 E HN 0.323 nan 8.360 nan 0.000 0.455 143 Q N 3.943 123.755 119.800 0.020 0.000 2.061 143 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 143 Q C 0.011 176.007 176.000 -0.006 0.000 0.984 143 Q CA 1.415 57.227 55.803 0.015 0.000 0.846 143 Q CB 0.232 28.978 28.738 0.015 0.000 0.902 143 Q HN 0.429 nan 8.270 nan 0.000 0.421 144 R N 0.797 121.284 120.500 -0.021 0.000 2.547 144 R HA 0.349 4.689 4.340 -0.000 0.000 0.280 144 R C -2.572 173.683 176.300 -0.075 0.000 1.630 144 R CA -1.804 54.267 56.100 -0.047 0.000 1.470 144 R CB 1.554 31.824 30.300 -0.050 0.000 1.178 144 R HN 0.109 nan 8.270 nan 0.000 0.591 145 P HA 0.033 nan 4.420 nan 0.000 0.265 145 P C -0.600 176.616 177.300 -0.139 0.000 1.193 145 P CA 0.069 63.121 63.100 -0.080 0.000 0.765 145 P CB 0.690 32.348 31.700 -0.070 0.000 0.823 146 R N 2.000 122.395 120.500 -0.176 0.000 2.716 146 R HA 0.450 4.790 4.340 -0.000 0.000 0.271 146 R C -0.832 175.285 176.300 -0.306 0.000 1.028 146 R CA -0.737 55.111 56.100 -0.420 0.000 0.883 146 R CB 0.631 30.463 30.300 -0.780 0.000 1.250 146 R HN 0.247 nan 8.270 nan 0.000 0.465 147 F N 1.053 120.937 119.950 -0.109 0.000 3.027 147 F HA -0.224 4.303 4.527 -0.001 0.000 0.276 147 F C 1.052 176.627 175.800 -0.375 0.000 0.967 147 F CA 1.386 59.291 58.000 -0.160 0.000 0.929 147 F CB -2.116 36.837 39.000 -0.078 0.000 0.873 147 F HN 1.014 nan 8.300 nan 0.000 0.787 148 G N 0.148 108.504 108.800 -0.740 0.000 2.685 148 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.329 148 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.329 148 G C 1.030 175.631 174.900 -0.499 0.000 1.271 148 G CA 1.859 46.423 45.100 -0.892 0.000 1.003 148 G HN 1.657 nan 8.290 nan 0.000 0.549 149 V N -1.551 118.082 119.914 -0.469 0.000 3.380 149 V HA 0.362 4.482 4.120 -0.000 0.000 0.268 149 V C 2.595 178.681 176.094 -0.013 0.000 1.168 149 V CA 2.670 64.832 62.300 -0.230 0.000 1.156 149 V CB -0.198 31.581 31.823 -0.072 0.000 0.785 149 V HN 0.541 nan 8.190 nan 0.000 0.487 150 M N -0.211 119.379 119.600 -0.017 0.000 2.419 150 M HA 0.198 4.678 4.480 -0.000 0.000 0.264 150 M C 1.701 178.019 176.300 0.030 0.000 1.082 150 M CA 1.125 56.440 55.300 0.026 0.000 1.119 150 M CB 0.243 32.861 32.600 0.030 0.000 1.398 150 M HN 0.231 nan 8.290 nan 0.000 0.453 151 R N 0.161 120.691 120.500 0.051 0.000 2.583 151 R HA 0.259 4.599 4.340 -0.000 0.000 0.282 151 R C -0.264 176.039 176.300 0.006 0.000 1.288 151 R CA -0.207 55.910 56.100 0.027 0.000 1.415 151 R CB 0.395 30.765 30.300 0.116 0.000 1.331 151 R HN 0.306 nan 8.270 nan 0.000 0.719 152 G N 0.034 108.858 108.800 0.041 0.000 2.531 152 G HA2 0.232 4.191 3.960 -0.000 0.000 0.253 152 G HA3 0.232 4.191 3.960 -0.000 0.000 0.253 152 G C 0.517 175.399 174.900 -0.030 0.000 1.439 152 G CA -0.265 44.888 45.100 0.088 0.000 1.056 152 G HN 0.251 nan 8.290 nan 0.000 0.555 153 R N -1.237 119.202 120.500 -0.102 0.000 2.302 153 R HA 0.174 4.514 4.340 -0.000 0.000 0.187 153 R C 0.461 176.457 176.300 -0.506 0.000 0.904 153 R CA -0.142 55.676 56.100 -0.470 0.000 1.105 153 R CB 0.299 30.147 30.300 -0.752 0.000 1.239 153 R HN 0.542 nan 8.270 nan 0.000 0.620 154 E N 1.990 122.062 120.200 -0.214 0.000 1.941 154 E HA 0.121 4.470 4.350 -0.000 0.000 0.275 154 E C -1.064 175.845 176.600 0.515 0.000 1.113 154 E CA -0.341 56.117 56.400 0.096 0.000 0.878 154 E CB 0.211 29.983 29.700 0.121 0.000 1.070 154 E HN 0.026 nan 8.360 nan 0.000 0.399 155 F N 2.338 122.508 119.950 0.368 0.000 2.618 155 F HA 0.629 5.155 4.527 -0.000 0.000 0.332 155 F C -1.440 174.525 175.800 0.274 0.000 1.061 155 F CA -1.651 56.610 58.000 0.436 0.000 0.974 155 F CB 0.772 39.905 39.000 0.222 0.000 1.310 155 F HN 0.169 nan 8.300 nan 0.000 0.491 156 L N 3.290 124.460 121.223 -0.087 0.000 2.313 156 L HA 0.603 4.942 4.340 -0.000 0.000 0.283 156 L C -1.049 175.660 176.870 -0.270 0.000 1.013 156 L CA -0.657 53.752 54.840 -0.718 0.000 0.816 156 L CB 1.496 42.703 42.059 -1.421 0.000 1.236 156 L HN 0.914 nan 8.230 nan 0.000 0.419 157 M N 4.341 123.773 119.600 -0.281 0.000 2.518 157 M HA 0.421 4.901 4.480 -0.000 0.000 0.300 157 M C -1.237 175.004 176.300 -0.099 0.000 1.175 157 M CA -0.871 54.391 55.300 -0.063 0.000 0.890 157 M CB 1.834 34.501 32.600 0.111 0.000 1.710 157 M HN 0.485 nan 8.290 nan 0.000 0.453 158 K N 3.978 124.366 120.400 -0.021 0.000 2.253 158 K HA 0.235 4.555 4.320 -0.000 0.000 0.277 158 K C -1.740 174.936 176.600 0.127 0.000 1.053 158 K CA -0.142 56.170 56.287 0.041 0.000 0.892 158 K CB 0.477 32.971 32.500 -0.010 0.000 1.102 158 K HN 0.750 nan 8.250 nan 0.000 0.469 159 D N 2.991 123.525 120.400 0.222 0.000 2.391 159 D HA 0.474 5.114 4.640 -0.000 0.000 0.245 159 D C -0.922 175.470 176.300 0.154 0.000 1.069 159 D CA -0.695 53.401 54.000 0.161 0.000 0.831 159 D CB 1.716 42.639 40.800 0.204 0.000 1.204 159 D HN 0.395 nan 8.370 nan 0.000 0.503 160 A N 2.081 124.871 122.820 -0.050 0.000 2.380 160 A HA 0.719 5.039 4.320 -0.000 0.000 0.315 160 A C -1.702 175.810 177.584 -0.121 0.000 1.101 160 A CA -0.843 51.270 52.037 0.127 0.000 0.771 160 A CB 1.275 20.388 19.000 0.188 0.000 1.287 160 A HN 0.539 nan 8.150 nan 0.000 0.436 161 Y N 0.748 121.225 120.300 0.295 0.000 2.332 161 Y HA 0.443 4.993 4.550 -0.001 0.000 0.325 161 Y C 0.585 176.454 175.900 -0.051 0.000 1.054 161 Y CA -0.436 57.708 58.100 0.074 0.000 1.119 161 Y CB 2.151 40.598 38.460 -0.022 0.000 1.168 161 Y HN 0.776 nan 8.280 nan 0.000 0.439 162 S N 2.382 118.111 115.700 0.049 0.000 2.616 162 S HA 0.792 5.262 4.470 -0.000 0.000 0.277 162 S C -1.076 173.264 174.600 -0.435 0.000 1.234 162 S CA -0.432 57.779 58.200 0.018 0.000 1.028 162 S CB 0.719 64.047 63.200 0.214 0.000 0.988 162 S HN 0.384 nan 8.310 nan 0.000 0.522 163 F N 0.770 120.761 119.950 0.067 0.000 2.562 163 F HA 0.523 5.050 4.527 -0.000 0.000 0.319 163 F C 0.049 175.897 175.800 0.080 0.000 1.154 163 F CA -0.685 57.289 58.000 -0.044 0.000 0.931 163 F CB 2.016 40.812 39.000 -0.340 0.000 1.198 163 F HN 0.579 nan 8.300 nan 0.000 0.444 164 D N 1.367 121.919 120.400 0.254 0.000 2.559 164 D HA 0.376 5.016 4.640 -0.000 0.000 0.250 164 D C 0.618 177.064 176.300 0.244 0.000 1.135 164 D CA -0.486 53.651 54.000 0.227 0.000 0.955 164 D CB 2.751 43.642 40.800 0.151 0.000 1.442 164 D HN 0.226 nan 8.370 nan 0.000 0.471 165 V N -0.405 119.623 119.914 0.190 0.000 2.407 165 V HA -0.066 4.053 4.120 -0.000 0.000 0.245 165 V C 0.570 176.713 176.094 0.082 0.000 1.041 165 V CA 1.467 63.873 62.300 0.178 0.000 1.040 165 V CB -0.627 31.288 31.823 0.154 0.000 0.671 165 V HN 0.607 nan 8.190 nan 0.000 0.455 166 D N -2.002 118.341 120.400 -0.096 0.000 2.636 166 D HA 0.189 4.829 4.640 -0.000 0.000 0.275 166 D C 0.877 176.810 176.300 -0.611 0.000 1.130 166 D CA -0.593 53.143 54.000 -0.439 0.000 1.031 166 D CB 1.111 41.779 40.800 -0.220 0.000 1.451 166 D HN 0.024 nan 8.370 nan 0.000 0.505 167 E N -0.251 119.519 120.200 -0.716 0.000 2.058 167 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 167 E C 1.925 178.352 176.600 -0.288 0.000 0.997 167 E CA 1.527 57.699 56.400 -0.379 0.000 0.801 167 E CB -0.285 29.307 29.700 -0.180 0.000 0.746 167 E HN 0.497 nan 8.360 nan 0.000 0.450 168 A N 0.921 123.619 122.820 -0.203 0.000 1.892 168 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 168 A C 2.454 179.973 177.584 -0.109 0.000 1.188 168 A CA 2.172 54.126 52.037 -0.139 0.000 0.631 168 A CB -1.549 17.396 19.000 -0.091 0.000 0.822 168 A HN 0.494 nan 8.150 nan 0.000 0.447 169 G N -0.644 108.107 108.800 -0.081 0.000 2.491 169 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.218 169 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.218 169 G C 1.808 176.700 174.900 -0.014 0.000 1.180 169 G CA 1.839 46.927 45.100 -0.020 0.000 0.774 169 G HN 0.930 nan 8.290 nan 0.000 0.562 170 A N 0.649 123.440 122.820 -0.048 0.000 1.883 170 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 170 A C 2.412 179.951 177.584 -0.074 0.000 1.186 170 A CA 2.010 54.029 52.037 -0.030 0.000 0.624 170 A CB -0.515 18.448 19.000 -0.061 0.000 0.822 170 A HN 0.359 nan 8.150 nan 0.000 0.444 171 R N -0.307 120.069 120.500 -0.208 0.000 2.096 171 R HA -0.166 4.173 4.340 -0.000 0.000 0.240 171 R C 2.289 178.593 176.300 0.005 0.000 1.139 171 R CA 2.075 58.089 56.100 -0.145 0.000 0.952 171 R CB -0.266 29.920 30.300 -0.189 0.000 0.854 171 R HN 0.567 nan 8.270 nan 0.000 0.436 172 K N -0.478 119.919 120.400 -0.006 0.000 2.063 172 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 172 K C 2.265 178.895 176.600 0.050 0.000 1.048 172 K CA 1.726 58.026 56.287 0.022 0.000 0.928 172 K CB -0.134 32.375 32.500 0.016 0.000 0.713 172 K HN 0.053 nan 8.250 nan 0.000 0.442 173 S N 0.283 116.020 115.700 0.062 0.000 2.368 173 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 173 S C 1.729 176.350 174.600 0.035 0.000 1.030 173 S CA 1.123 59.353 58.200 0.051 0.000 0.999 173 S CB -0.336 62.920 63.200 0.094 0.000 0.844 173 S HN 0.342 nan 8.310 nan 0.000 0.459 174 Y N 3.065 123.380 120.300 0.025 0.000 2.181 174 Y HA -0.174 4.376 4.550 -0.001 0.000 0.288 174 Y C 2.141 178.065 175.900 0.040 0.000 1.146 174 Y CA 1.655 59.817 58.100 0.103 0.000 1.164 174 Y CB -0.325 38.238 38.460 0.172 0.000 0.982 174 Y HN 0.253 nan 8.280 nan 0.000 0.515 175 N N 0.546 119.384 118.700 0.230 0.000 2.120 175 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 175 N C 1.665 177.195 175.510 0.033 0.000 1.024 175 N CA 1.563 54.673 53.050 0.100 0.000 0.852 175 N CB -0.322 38.179 38.487 0.025 0.000 1.003 175 N HN 0.456 nan 8.380 nan 0.000 0.424 176 K N 0.410 120.818 120.400 0.012 0.000 2.032 176 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 176 K C 2.019 178.550 176.600 -0.115 0.000 1.048 176 K CA 0.996 57.306 56.287 0.039 0.000 0.927 176 K CB -0.098 32.392 32.500 -0.017 0.000 0.712 176 K HN 0.132 nan 8.250 nan 0.000 0.441 177 M N -0.173 119.193 119.600 -0.391 0.000 2.175 177 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 177 M C 2.077 177.995 176.300 -0.638 0.000 1.063 177 M CA 1.278 56.148 55.300 -0.717 0.000 1.119 177 M CB -0.819 30.953 32.600 -1.379 0.000 1.377 177 M HN 0.109 nan 8.290 nan 0.000 0.415 178 F N 0.777 120.397 119.950 -0.550 0.000 2.043 178 F HA -0.279 4.248 4.527 -0.001 0.000 0.297 178 F C 2.223 177.884 175.800 -0.231 0.000 1.121 178 F CA 1.631 59.443 58.000 -0.314 0.000 1.199 178 F CB -0.061 38.829 39.000 -0.184 0.000 0.968 178 F HN -0.140 nan 8.300 nan 0.000 0.478 179 V N 0.307 120.341 119.914 0.201 0.000 2.407 179 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 179 V C 2.597 178.714 176.094 0.039 0.000 1.055 179 V CA 1.664 64.019 62.300 0.092 0.000 1.049 179 V CB -1.469 30.371 31.823 0.029 0.000 0.662 179 V HN 0.511 nan 8.190 nan 0.000 0.455 180 A N -1.152 121.686 122.820 0.031 0.000 1.972 180 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 180 A C 2.104 179.621 177.584 -0.112 0.000 1.169 180 A CA 1.598 53.618 52.037 -0.029 0.000 0.635 180 A CB -0.626 18.279 19.000 -0.159 0.000 0.810 180 A HN 0.531 nan 8.150 nan 0.000 0.446 181 Y N 0.061 120.044 120.300 -0.528 0.000 2.200 181 Y HA -0.071 4.478 4.550 -0.001 0.000 0.290 181 Y C 2.214 177.733 175.900 -0.635 0.000 1.137 181 Y CA 0.666 58.259 58.100 -0.846 0.000 1.163 181 Y CB -0.857 36.752 38.460 -1.419 0.000 0.988 181 Y HN 0.199 nan 8.280 nan 0.000 0.518 182 L N -0.504 120.560 121.223 -0.265 0.000 2.013 182 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 182 L C 2.546 179.351 176.870 -0.108 0.000 1.073 182 L CA 1.671 56.408 54.840 -0.172 0.000 0.753 182 L CB -0.557 41.320 42.059 -0.304 0.000 0.890 182 L HN 0.130 nan 8.230 nan 0.000 0.432 183 R N -0.783 119.642 120.500 -0.125 0.000 2.066 183 R HA -0.105 4.234 4.340 -0.000 0.000 0.232 183 R C 2.315 178.510 176.300 -0.176 0.000 1.131 183 R CA 1.773 57.816 56.100 -0.095 0.000 0.955 183 R CB -0.860 29.406 30.300 -0.057 0.000 0.851 183 R HN 0.313 nan 8.270 nan 0.000 0.432 184 T N 1.287 115.631 114.554 -0.350 0.000 2.624 184 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 184 T C 1.532 175.952 174.700 -0.466 0.000 1.041 184 T CA 1.866 63.644 62.100 -0.535 0.000 1.159 184 T CB -0.311 67.976 68.868 -0.968 0.000 0.863 184 T HN 0.101 nan 8.240 nan 0.000 0.434 185 F N 1.215 121.059 119.950 -0.176 0.000 2.234 185 F HA 0.264 4.791 4.527 -0.000 0.000 0.296 185 F C 2.574 178.347 175.800 -0.045 0.000 1.089 185 F CA 0.173 58.103 58.000 -0.117 0.000 1.343 185 F CB -1.126 37.805 39.000 -0.115 0.000 1.040 185 F HN 0.132 nan 8.300 nan 0.000 0.498 186 A N 0.410 123.295 122.820 0.109 0.000 1.902 186 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 186 A C 2.311 179.931 177.584 0.060 0.000 1.181 186 A CA 1.300 53.397 52.037 0.100 0.000 0.623 186 A CB -0.704 18.351 19.000 0.091 0.000 0.818 186 A HN 0.263 nan 8.150 nan 0.000 0.443 187 R N -1.184 119.322 120.500 0.010 0.000 2.200 187 R HA -0.053 4.286 4.340 -0.000 0.000 0.234 187 R C 1.417 177.725 176.300 0.014 0.000 1.127 187 R CA 1.505 57.603 56.100 -0.003 0.000 0.989 187 R CB -0.314 29.957 30.300 -0.048 0.000 0.869 187 R HN 0.557 nan 8.270 nan 0.000 0.459 188 M N -0.968 118.654 119.600 0.036 0.000 2.431 188 M HA 0.156 4.636 4.480 -0.000 0.000 0.237 188 M C 0.735 177.093 176.300 0.098 0.000 1.130 188 M CA 0.342 55.681 55.300 0.066 0.000 1.002 188 M CB 1.190 33.843 32.600 0.088 0.000 1.524 188 M HN 0.336 nan 8.290 nan 0.000 0.482 189 G N 1.543 110.398 108.800 0.092 0.000 2.147 189 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.244 189 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.244 189 G C -0.126 174.833 174.900 0.098 0.000 1.005 189 G CA -0.114 45.041 45.100 0.092 0.000 0.713 189 G HN 0.409 nan 8.290 nan 0.000 0.515 190 L N -0.647 120.646 121.223 0.118 0.000 2.344 190 L HA 0.569 4.909 4.340 -0.000 0.000 0.272 190 L C 0.652 177.595 176.870 0.122 0.000 1.035 190 L CA -0.843 54.062 54.840 0.109 0.000 0.807 190 L CB 1.473 43.601 42.059 0.115 0.000 1.237 190 L HN -0.054 nan 8.230 nan 0.000 0.442 191 K N 2.273 122.730 120.400 0.095 0.000 2.423 191 K HA 0.465 4.785 4.320 -0.000 0.000 0.234 191 K C -0.784 175.872 176.600 0.094 0.000 1.051 191 K CA -0.346 56.017 56.287 0.126 0.000 1.021 191 K CB 1.438 34.005 32.500 0.111 0.000 1.474 191 K HN 0.623 nan 8.250 nan 0.000 0.474 192 A N 4.047 126.924 122.820 0.095 0.000 2.289 192 A HA 0.412 4.731 4.320 -0.000 0.000 0.298 192 A C -0.054 177.614 177.584 0.139 0.000 1.208 192 A CA -0.624 51.412 52.037 -0.001 0.000 0.845 192 A CB 0.274 19.113 19.000 -0.269 0.000 1.125 192 A HN 0.494 nan 8.150 nan 0.000 0.517 193 I N 4.841 125.453 120.570 0.070 0.000 2.315 193 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 193 I C -2.183 173.853 176.117 -0.134 0.000 1.006 193 I CA -2.759 58.600 61.300 0.099 0.000 1.265 193 I CB 1.151 39.212 38.000 0.102 0.000 1.387 193 I HN 0.399 nan 8.210 nan 0.000 0.475 194 P HA 0.249 nan 4.420 nan 0.000 0.276 194 P C -1.030 176.132 177.300 -0.229 0.000 1.264 194 P CA -0.099 62.488 63.100 -0.856 0.000 0.769 194 P CB 0.549 31.659 31.700 -0.984 0.000 0.840 195 M N 2.241 121.729 119.600 -0.187 0.000 2.530 195 M HA 0.520 5.000 4.480 -0.000 0.000 0.307 195 M C 0.338 176.612 176.300 -0.044 0.000 1.161 195 M CA -1.156 54.130 55.300 -0.023 0.000 0.903 195 M CB 2.486 35.054 32.600 -0.053 0.000 1.711 195 M HN 0.103 nan 8.290 nan 0.000 0.451 196 R N 0.889 121.327 120.500 -0.103 0.000 2.698 196 R HA 0.543 4.883 4.340 -0.000 0.000 0.266 196 R C -0.374 175.803 176.300 -0.206 0.000 1.026 196 R CA 0.357 56.278 56.100 -0.298 0.000 1.102 196 R CB 0.491 30.635 30.300 -0.260 0.000 0.978 196 R HN 0.874 nan 8.270 nan 0.000 0.436 197 A N 1.558 124.251 122.820 -0.212 0.000 2.588 197 A HA 0.355 4.675 4.320 -0.000 0.000 0.290 197 A C -1.305 176.231 177.584 -0.079 0.000 1.136 197 A CA -0.913 51.051 52.037 -0.122 0.000 0.681 197 A CB 1.369 20.293 19.000 -0.128 0.000 1.282 197 A HN 0.781 nan 8.150 nan 0.000 0.421 198 E N -0.958 119.231 120.200 -0.019 0.000 2.227 198 E HA 0.562 4.912 4.350 -0.000 0.000 0.268 198 E C 0.318 176.990 176.600 0.119 0.000 0.990 198 E CA -0.055 56.366 56.400 0.036 0.000 0.856 198 E CB 1.418 31.139 29.700 0.035 0.000 1.159 198 E HN 0.618 nan 8.360 nan 0.000 0.401 199 T N -1.171 113.505 114.554 0.204 0.000 3.037 199 T HA 0.305 4.655 4.350 -0.000 0.000 0.251 199 T C 1.302 176.183 174.700 0.302 0.000 1.079 199 T CA 0.370 62.733 62.100 0.439 0.000 1.067 199 T CB -0.192 68.988 68.868 0.521 0.000 0.948 199 T HN 0.885 nan 8.240 nan 0.000 0.496 200 G N 2.878 111.769 108.800 0.153 0.000 2.629 200 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.313 200 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.313 200 G C -1.164 173.746 174.900 0.016 0.000 1.217 200 G CA 0.359 45.501 45.100 0.070 0.000 0.994 200 G HN 0.500 nan 8.290 nan 0.000 0.549 201 P HA 0.160 nan 4.420 nan 0.000 0.225 201 P C 2.033 179.323 177.300 -0.016 0.000 1.156 201 P CA 0.964 64.009 63.100 -0.091 0.000 0.787 201 P CB -0.002 31.491 31.700 -0.344 0.000 0.802 202 I N -1.081 119.471 120.570 -0.031 0.000 2.252 202 I HA 0.047 4.217 4.170 -0.000 0.000 0.245 202 I C 1.433 177.495 176.117 -0.092 0.000 1.102 202 I CA 1.566 62.775 61.300 -0.152 0.000 1.385 202 I CB -1.894 35.684 38.000 -0.704 0.000 1.064 202 I HN 0.095 nan 8.210 nan 0.000 0.414 203 G N -0.467 108.339 108.800 0.010 0.000 2.612 203 G HA2 0.404 4.364 3.960 -0.000 0.000 0.686 203 G HA3 0.404 4.364 3.960 -0.000 0.000 0.686 203 G C 0.004 175.011 174.900 0.178 0.000 1.274 203 G CA -0.296 44.829 45.100 0.042 0.000 0.849 203 G HN 1.141 nan 8.290 nan 0.000 0.595 204 G N -0.838 108.020 108.800 0.097 0.000 2.662 204 G HA2 0.305 4.265 3.960 -0.000 0.000 0.686 204 G HA3 0.305 4.265 3.960 -0.000 0.000 0.686 204 G C -0.037 174.914 174.900 0.085 0.000 1.271 204 G CA 0.617 45.758 45.100 0.068 0.000 0.816 204 G HN 1.237 nan 8.290 nan 0.000 0.608 205 D N -0.354 120.089 120.400 0.071 0.000 2.398 205 D HA 0.102 4.741 4.640 -0.000 0.000 0.210 205 D C 0.707 177.049 176.300 0.070 0.000 1.094 205 D CA 0.163 54.205 54.000 0.069 0.000 0.839 205 D CB 0.709 41.541 40.800 0.054 0.000 0.963 205 D HN 0.262 nan 8.370 nan 0.000 0.506 206 L N 1.159 122.451 121.223 0.114 0.000 2.316 206 L HA 0.406 4.746 4.340 -0.000 0.000 0.280 206 L C -1.196 175.734 176.870 0.099 0.000 1.006 206 L CA 0.043 54.910 54.840 0.045 0.000 0.836 206 L CB 1.558 43.607 42.059 -0.016 0.000 1.221 206 L HN -0.218 nan 8.230 nan 0.000 0.418 207 S N 2.866 118.583 115.700 0.029 0.000 2.537 207 S HA 0.664 5.134 4.470 -0.000 0.000 0.271 207 S C -1.620 172.823 174.600 -0.262 0.000 1.148 207 S CA -0.447 57.776 58.200 0.039 0.000 0.868 207 S CB 1.324 64.489 63.200 -0.059 0.000 1.115 207 S HN 0.808 nan 8.310 nan 0.000 0.461 208 H N 0.954 120.028 119.070 0.007 0.000 2.895 208 H HA 0.559 5.115 4.556 -0.000 0.000 0.373 208 H C -0.888 174.295 175.328 -0.242 0.000 1.174 208 H CA -0.706 55.251 56.048 -0.150 0.000 1.144 208 H CB 1.554 31.169 29.762 -0.245 0.000 1.793 208 H HN 0.523 nan 8.280 nan 0.000 0.551 209 E N 1.554 121.652 120.200 -0.170 0.000 2.199 209 E HA 0.280 4.630 4.350 -0.000 0.000 0.269 209 E C -1.031 175.408 176.600 -0.268 0.000 0.899 209 E CA -0.715 55.615 56.400 -0.117 0.000 0.772 209 E CB 2.121 31.772 29.700 -0.083 0.000 1.155 209 E HN 0.314 nan 8.360 nan 0.000 0.408 210 F N 2.687 122.581 119.950 -0.095 0.000 2.350 210 F HA 0.351 4.878 4.527 -0.000 0.000 0.365 210 F C 0.158 175.796 175.800 -0.269 0.000 1.122 210 F CA -0.366 57.523 58.000 -0.185 0.000 1.139 210 F CB 0.432 39.325 39.000 -0.178 0.000 1.220 210 F HN 0.188 nan 8.300 nan 0.000 0.499 211 I N 4.085 124.584 120.570 -0.117 0.000 2.406 211 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 211 I C -0.789 175.265 176.117 -0.105 0.000 0.999 211 I CA -0.970 60.259 61.300 -0.117 0.000 1.124 211 I CB 1.823 39.773 38.000 -0.085 0.000 1.289 211 I HN 0.112 nan 8.210 nan 0.000 0.441 212 V N 7.275 127.112 119.914 -0.129 0.000 2.408 212 V HA 0.215 4.335 4.120 -0.000 0.000 0.267 212 V C 0.494 176.552 176.094 -0.061 0.000 1.047 212 V CA -0.575 61.671 62.300 -0.090 0.000 0.937 212 V CB 0.771 32.532 31.823 -0.104 0.000 0.999 212 V HN 0.480 nan 8.190 nan 0.000 0.472 213 L N 4.665 125.867 121.223 -0.036 0.000 2.540 213 L HA 0.403 4.742 4.340 -0.000 0.000 0.276 213 L C 0.494 177.341 176.870 -0.038 0.000 1.212 213 L CA 0.537 55.356 54.840 -0.036 0.000 0.893 213 L CB 0.244 42.291 42.059 -0.020 0.000 1.138 213 L HN 0.863 nan 8.230 nan 0.000 0.491 214 A N 2.423 125.213 122.820 -0.051 0.000 2.294 214 A HA 0.297 4.616 4.320 -0.000 0.000 0.309 214 A C 0.594 178.137 177.584 -0.069 0.000 1.002 214 A CA -0.257 51.751 52.037 -0.050 0.000 1.043 214 A CB 0.274 19.245 19.000 -0.047 0.000 1.358 214 A HN 0.941 nan 8.150 nan 0.000 0.361 215 E N 1.464 121.630 120.200 -0.058 0.000 2.689 215 E HA -0.418 3.932 4.350 -0.000 0.000 0.247 215 E C 1.082 177.628 176.600 -0.091 0.000 1.031 215 E CA 2.535 58.898 56.400 -0.062 0.000 1.400 215 E CB -1.181 28.496 29.700 -0.038 0.000 1.296 215 E HN 1.382 nan 8.360 nan 0.000 0.475 216 T N -1.041 113.447 114.554 -0.110 0.000 3.327 216 T HA 0.467 4.816 4.350 -0.000 0.000 0.241 216 T C 0.217 174.760 174.700 -0.261 0.000 0.907 216 T CA -0.241 61.750 62.100 -0.182 0.000 0.931 216 T CB 0.349 69.115 68.868 -0.170 0.000 1.112 216 T HN 0.497 nan 8.240 nan 0.000 0.589 217 G N 0.176 108.855 108.800 -0.202 0.000 2.557 217 G HA2 0.398 4.357 3.960 -0.000 0.000 0.310 217 G HA3 0.398 4.357 3.960 -0.000 0.000 0.310 217 G C 0.468 175.268 174.900 -0.166 0.000 1.328 217 G CA -0.714 44.271 45.100 -0.192 0.000 0.945 217 G HN 0.250 nan 8.290 nan 0.000 0.494 218 E N 0.959 121.054 120.200 -0.175 0.000 2.526 218 E HA -0.062 4.288 4.350 -0.000 0.000 0.206 218 E C 0.356 176.924 176.600 -0.052 0.000 1.139 218 E CA 0.572 56.914 56.400 -0.098 0.000 0.913 218 E CB 0.147 29.812 29.700 -0.058 0.000 0.868 218 E HN 0.204 nan 8.360 nan 0.000 0.564 219 S N -0.237 115.426 115.700 -0.061 0.000 2.519 219 S HA 0.442 4.912 4.470 -0.000 0.000 0.309 219 S C -0.005 174.572 174.600 -0.039 0.000 1.100 219 S CA -0.674 57.503 58.200 -0.038 0.000 1.059 219 S CB 1.939 65.114 63.200 -0.042 0.000 1.008 219 S HN 0.214 nan 8.310 nan 0.000 0.478 220 G N 2.288 111.086 108.800 -0.004 0.000 2.356 220 G HA2 0.503 4.463 3.960 -0.000 0.000 0.300 220 G HA3 0.503 4.463 3.960 -0.000 0.000 0.300 220 G C -0.047 174.876 174.900 0.038 0.000 1.107 220 G CA -0.399 44.703 45.100 0.004 0.000 0.960 220 G HN 0.720 nan 8.290 nan 0.000 0.418 221 V N 1.488 121.345 119.914 -0.094 0.000 2.919 221 V HA 0.811 4.931 4.120 -0.000 0.000 0.316 221 V C -1.210 174.735 176.094 -0.249 0.000 1.077 221 V CA -1.559 60.720 62.300 -0.035 0.000 0.977 221 V CB 1.764 33.562 31.823 -0.040 0.000 1.039 221 V HN 0.599 nan 8.190 nan 0.000 0.441 222 Y N 4.903 125.082 120.300 -0.202 0.000 2.475 222 Y HA 0.629 5.178 4.550 -0.001 0.000 0.343 222 Y C 0.001 175.903 175.900 0.004 0.000 1.068 222 Y CA -0.712 57.199 58.100 -0.315 0.000 1.307 222 Y CB 1.545 39.481 38.460 -0.873 0.000 1.097 222 Y HN 0.856 nan 8.280 nan 0.000 0.530 223 I N -1.161 119.523 120.570 0.189 0.000 2.569 223 I HA 0.566 4.735 4.170 -0.000 0.000 0.296 223 I C -0.654 175.646 176.117 0.305 0.000 1.028 223 I CA -0.861 60.597 61.300 0.263 0.000 1.082 223 I CB 2.142 40.226 38.000 0.139 0.000 1.264 223 I HN 0.302 nan 8.210 nan 0.000 0.429 224 D N 5.742 126.341 120.400 0.331 0.000 2.346 224 D HA 0.054 4.694 4.640 -0.000 0.000 0.260 224 D C 1.144 177.519 176.300 0.124 0.000 1.252 224 D CA 0.169 54.299 54.000 0.217 0.000 0.895 224 D CB 1.134 42.057 40.800 0.205 0.000 1.097 224 D HN 0.757 nan 8.370 nan 0.000 0.489 225 R N 3.383 123.933 120.500 0.083 0.000 2.154 225 R HA -0.222 4.118 4.340 -0.000 0.000 0.248 225 R C 0.909 177.222 176.300 0.021 0.000 1.155 225 R CA 1.650 57.777 56.100 0.045 0.000 0.979 225 R CB 0.089 30.405 30.300 0.026 0.000 0.869 225 R HN 0.507 nan 8.270 nan 0.000 0.452 226 D N 0.067 120.477 120.400 0.016 0.000 2.268 226 D HA -0.246 4.394 4.640 -0.000 0.000 0.189 226 D C 1.716 177.993 176.300 -0.039 0.000 1.010 226 D CA 1.752 55.745 54.000 -0.012 0.000 0.862 226 D CB -0.624 40.174 40.800 -0.005 0.000 0.943 226 D HN 0.121 nan 8.370 nan 0.000 0.451 227 V N 0.547 120.452 119.914 -0.015 0.000 2.708 227 V HA -0.262 3.857 4.120 -0.000 0.000 0.264 227 V C 2.265 178.309 176.094 -0.083 0.000 1.124 227 V CA 1.287 63.562 62.300 -0.043 0.000 1.138 227 V CB -0.289 31.568 31.823 0.056 0.000 0.706 227 V HN 0.247 nan 8.190 nan 0.000 0.493 228 L N -0.365 120.833 121.223 -0.042 0.000 2.375 228 L HA 0.067 4.407 4.340 -0.000 0.000 0.215 228 L C 0.753 177.609 176.870 -0.023 0.000 1.108 228 L CA 0.987 55.822 54.840 -0.009 0.000 0.830 228 L CB -0.111 41.957 42.059 0.015 0.000 0.959 228 L HN 0.574 nan 8.230 nan 0.000 0.457 229 N N -0.428 118.229 118.700 -0.072 0.000 2.660 229 N HA 0.289 5.029 4.740 -0.000 0.000 0.316 229 N C -0.752 174.678 175.510 -0.132 0.000 1.774 229 N CA -0.172 52.842 53.050 -0.059 0.000 0.946 229 N CB 0.427 38.897 38.487 -0.028 0.000 1.322 229 N HN 0.037 nan 8.380 nan 0.000 0.492 230 L N 0.374 121.417 121.223 -0.299 0.000 2.399 230 L HA 0.527 4.867 4.340 -0.000 0.000 0.266 230 L C -1.902 174.868 176.870 -0.167 0.000 1.114 230 L CA -1.951 52.601 54.840 -0.480 0.000 0.804 230 L CB 0.606 41.933 42.059 -1.220 0.000 1.146 230 L HN 0.054 nan 8.230 nan 0.000 0.451 231 P HA 0.146 nan 4.420 nan 0.000 0.281 231 P C -0.850 176.694 177.300 0.407 0.000 1.252 231 P CA -0.344 62.852 63.100 0.160 0.000 0.778 231 P CB 0.947 32.703 31.700 0.093 0.000 0.895 232 V N 6.125 126.247 119.914 0.346 0.000 2.368 232 V HA 0.198 4.318 4.120 -0.000 0.000 0.266 232 V C -1.825 174.368 176.094 0.165 0.000 1.045 232 V CA -1.478 61.008 62.300 0.309 0.000 0.899 232 V CB 0.238 32.198 31.823 0.227 0.000 1.006 232 V HN 0.572 nan 8.190 nan 0.000 0.470 233 P HA 0.067 nan 4.420 nan 0.000 0.264 233 P C -0.266 177.045 177.300 0.019 0.000 1.183 233 P CA -0.095 63.036 63.100 0.051 0.000 0.763 233 P CB 0.335 32.031 31.700 -0.007 0.000 0.807 234 D N 1.655 122.060 120.400 0.008 0.000 2.356 234 D HA -0.079 4.561 4.640 -0.000 0.000 0.258 234 D C 1.153 177.450 176.300 -0.004 0.000 1.279 234 D CA -0.218 53.787 54.000 0.008 0.000 1.016 234 D CB 0.106 40.912 40.800 0.010 0.000 1.107 234 D HN 0.484 nan 8.370 nan 0.000 0.544 235 E N -0.526 119.677 120.200 0.005 0.000 2.409 235 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 235 E C 0.187 176.794 176.600 0.012 0.000 1.024 235 E CA 0.795 57.203 56.400 0.013 0.000 0.861 235 E CB -0.597 29.112 29.700 0.015 0.000 0.788 235 E HN 0.455 nan 8.360 nan 0.000 0.521 236 N N 0.403 119.097 118.700 -0.011 0.000 2.204 236 N HA 0.087 4.827 4.740 -0.000 0.000 0.219 236 N C -0.464 175.008 175.510 -0.063 0.000 1.151 236 N CA -0.131 52.907 53.050 -0.019 0.000 0.867 236 N CB 1.336 39.817 38.487 -0.011 0.000 1.043 236 N HN -0.062 nan 8.380 nan 0.000 0.516 237 V N 1.160 120.999 119.914 -0.125 0.000 2.720 237 V HA -0.112 4.008 4.120 -0.000 0.000 0.307 237 V C -0.108 175.811 176.094 -0.291 0.000 1.071 237 V CA 0.458 62.613 62.300 -0.241 0.000 1.199 237 V CB 0.626 32.228 31.823 -0.368 0.000 0.900 237 V HN 0.244 nan 8.190 nan 0.000 0.494 238 D N 5.620 125.883 120.400 -0.228 0.000 2.456 238 D HA 0.175 4.815 4.640 -0.000 0.000 0.219 238 D C 0.385 176.594 176.300 -0.152 0.000 1.126 238 D CA -0.031 53.891 54.000 -0.131 0.000 0.890 238 D CB 0.404 41.166 40.800 -0.065 0.000 1.025 238 D HN 0.562 nan 8.370 nan 0.000 0.511 239 Y N 1.612 121.897 120.300 -0.025 0.000 2.403 239 Y HA -0.093 4.457 4.550 -0.001 0.000 0.291 239 Y C 1.419 177.304 175.900 -0.024 0.000 1.143 239 Y CA 0.921 59.002 58.100 -0.032 0.000 1.257 239 Y CB 0.179 38.614 38.460 -0.042 0.000 0.984 239 Y HN 0.398 nan 8.280 nan 0.000 0.550 240 D N -1.230 119.234 120.400 0.106 0.000 2.354 240 D HA 0.082 4.721 4.640 -0.000 0.000 0.209 240 D C 1.403 177.721 176.300 0.029 0.000 1.015 240 D CA 0.541 54.579 54.000 0.063 0.000 0.867 240 D CB -0.310 40.522 40.800 0.053 0.000 0.933 240 D HN 0.217 nan 8.370 nan 0.000 0.520 241 G N 0.050 108.854 108.800 0.007 0.000 2.621 241 G HA2 0.133 4.092 3.960 -0.000 0.000 0.271 241 G HA3 0.133 4.092 3.960 -0.000 0.000 0.271 241 G C -0.450 174.440 174.900 -0.018 0.000 1.236 241 G CA -0.469 44.624 45.100 -0.011 0.000 0.958 241 G HN -0.067 nan 8.290 nan 0.000 0.512 242 D N -0.393 119.994 120.400 -0.022 0.000 2.346 242 D HA 0.103 4.743 4.640 -0.000 0.000 0.260 242 D C 1.395 177.670 176.300 -0.041 0.000 1.252 242 D CA -0.050 53.935 54.000 -0.025 0.000 0.895 242 D CB 0.587 41.374 40.800 -0.022 0.000 1.097 242 D HN 0.136 nan 8.370 nan 0.000 0.489 243 L N 2.923 124.119 121.223 -0.046 0.000 2.509 243 L HA -0.031 4.308 4.340 -0.000 0.000 0.222 243 L C 2.184 179.010 176.870 -0.074 0.000 1.123 243 L CA 0.082 54.881 54.840 -0.068 0.000 0.856 243 L CB -0.264 41.755 42.059 -0.066 0.000 0.985 243 L HN 0.441 nan 8.230 nan 0.000 0.456 244 T N 1.250 115.768 114.554 -0.059 0.000 2.594 244 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 244 T C -0.407 174.259 174.700 -0.057 0.000 1.070 244 T CA 2.155 64.218 62.100 -0.061 0.000 1.166 244 T CB -0.942 67.900 68.868 -0.042 0.000 0.862 244 T HN 0.220 nan 8.240 nan 0.000 0.436 245 P HA -0.031 nan 4.420 nan 0.000 0.217 245 P C 1.340 178.641 177.300 0.002 0.000 1.148 245 P CA 1.048 64.137 63.100 -0.018 0.000 0.828 245 P CB -0.127 31.565 31.700 -0.013 0.000 0.783 246 I N -1.715 118.852 120.570 -0.005 0.000 2.333 246 I HA -0.154 4.015 4.170 -0.000 0.000 0.246 246 I C 1.995 178.146 176.117 0.057 0.000 1.106 246 I CA 0.828 62.170 61.300 0.069 0.000 1.411 246 I CB -0.446 37.572 38.000 0.030 0.000 1.082 246 I HN -0.158 nan 8.210 nan 0.000 0.420 247 I N 0.996 121.463 120.570 -0.171 0.000 2.163 247 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 247 I C 2.435 178.464 176.117 -0.147 0.000 1.085 247 I CA 1.659 62.714 61.300 -0.409 0.000 1.347 247 I CB -1.344 36.365 38.000 -0.484 0.000 1.044 247 I HN 0.227 nan 8.210 nan 0.000 0.408 248 K N 0.316 120.677 120.400 -0.065 0.000 2.009 248 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 248 K C 2.136 178.757 176.600 0.034 0.000 1.049 248 K CA 1.823 58.105 56.287 -0.008 0.000 0.929 248 K CB -0.238 32.256 32.500 -0.011 0.000 0.714 248 K HN 0.345 nan 8.250 nan 0.000 0.440 249 Q N -0.270 119.559 119.800 0.048 0.000 2.082 249 Q HA -0.226 4.114 4.340 -0.000 0.000 0.211 249 Q C 1.503 177.511 176.000 0.013 0.000 1.002 249 Q CA 2.280 58.094 55.803 0.018 0.000 0.868 249 Q CB -0.219 28.539 28.738 0.034 0.000 0.931 249 Q HN 0.415 nan 8.270 nan 0.000 0.414 250 W N -0.203 121.096 121.300 -0.002 0.000 2.937 250 W HA 0.054 4.714 4.660 -0.000 0.000 0.245 250 W C 1.455 178.023 176.519 0.081 0.000 1.306 250 W CA 1.242 58.630 57.345 0.071 0.000 1.470 250 W CB 0.391 29.959 29.460 0.181 0.000 1.132 250 W HN 0.361 nan 8.180 nan 0.000 0.675 251 T N -5.251 109.427 114.554 0.207 0.000 3.111 251 T HA 0.101 4.450 4.350 -0.000 0.000 0.284 251 T C 1.567 176.334 174.700 0.111 0.000 0.983 251 T CA 0.406 62.608 62.100 0.170 0.000 0.900 251 T CB -0.375 68.584 68.868 0.152 0.000 1.132 251 T HN -0.018 nan 8.240 nan 0.000 0.531 252 S N 1.255 117.003 115.700 0.080 0.000 2.414 252 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 252 S C 0.787 175.435 174.600 0.080 0.000 1.022 252 S CA -0.014 58.223 58.200 0.061 0.000 0.958 252 S CB -0.751 62.468 63.200 0.032 0.000 0.797 252 S HN 0.410 nan 8.310 nan 0.000 0.493 253 V N 2.134 122.100 119.914 0.086 0.000 2.614 253 V HA 0.235 4.354 4.120 -0.000 0.000 0.291 253 V C 0.072 176.273 176.094 0.178 0.000 1.049 253 V CA -1.021 61.352 62.300 0.121 0.000 1.038 253 V CB -0.414 31.461 31.823 0.086 0.000 0.980 253 V HN 0.462 nan 8.190 nan 0.000 0.481 254 Y N 3.647 124.016 120.300 0.116 0.000 2.729 254 Y HA 0.342 4.892 4.550 -0.000 0.000 0.331 254 Y C 0.460 176.454 175.900 0.157 0.000 1.208 254 Y CA 0.517 58.706 58.100 0.148 0.000 1.521 254 Y CB 0.094 38.672 38.460 0.196 0.000 1.233 254 Y HN 0.837 nan 8.280 nan 0.000 0.539 255 A N 5.688 128.402 122.820 -0.177 0.000 2.547 255 A HA 0.784 5.104 4.320 -0.000 0.000 0.279 255 A C -1.408 176.055 177.584 -0.203 0.000 1.088 255 A CA -0.041 51.973 52.037 -0.039 0.000 0.796 255 A CB 0.232 19.275 19.000 0.072 0.000 1.308 255 A HN 1.055 nan 8.150 nan 0.000 0.415 256 A N 1.868 124.606 122.820 -0.138 0.000 2.386 256 A HA 0.905 5.225 4.320 -0.000 0.000 0.311 256 A C 0.388 177.987 177.584 0.024 0.000 1.068 256 A CA 0.062 52.031 52.037 -0.113 0.000 0.743 256 A CB 0.828 19.746 19.000 -0.136 0.000 1.258 256 A HN 1.645 nan 8.150 nan 0.000 0.429 257 T N -0.958 113.593 114.554 -0.006 0.000 2.754 257 T HA 0.266 4.616 4.350 -0.000 0.000 0.286 257 T C 1.039 175.769 174.700 0.050 0.000 0.997 257 T CA 0.329 62.449 62.100 0.034 0.000 0.982 257 T CB 0.614 69.481 68.868 -0.001 0.000 1.027 257 T HN 0.807 nan 8.240 nan 0.000 0.529 258 E N 0.270 120.519 120.200 0.081 0.000 2.268 258 E HA -0.182 4.167 4.350 -0.000 0.000 0.195 258 E C 0.675 177.281 176.600 0.009 0.000 0.995 258 E CA 1.146 57.572 56.400 0.044 0.000 0.836 258 E CB -0.298 29.483 29.700 0.136 0.000 0.763 258 E HN 0.663 nan 8.360 nan 0.000 0.491 259 D N 1.449 121.856 120.400 0.012 0.000 2.224 259 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 259 D C 2.082 178.376 176.300 -0.011 0.000 0.965 259 D CA 1.640 55.642 54.000 0.004 0.000 0.852 259 D CB 0.434 41.240 40.800 0.010 0.000 0.947 259 D HN 0.398 nan 8.370 nan 0.000 0.494 260 V N -2.059 117.844 119.914 -0.020 0.000 3.612 260 V HA 0.166 4.286 4.120 -0.000 0.000 0.268 260 V C 0.703 176.774 176.094 -0.038 0.000 1.365 260 V CA -0.357 61.921 62.300 -0.037 0.000 1.044 260 V CB -0.755 31.031 31.823 -0.061 0.000 0.820 260 V HN -0.064 nan 8.190 nan 0.000 0.444 261 H N 3.184 122.160 119.070 -0.156 0.000 3.209 261 H HA 0.142 4.698 4.556 -0.001 0.000 0.297 261 H C -0.184 175.059 175.328 -0.142 0.000 0.936 261 H CA 1.341 57.264 56.048 -0.207 0.000 1.392 261 H CB 0.218 29.614 29.762 -0.610 0.000 1.349 261 H HN 0.557 nan 8.280 nan 0.000 0.568 262 E N 5.979 125.885 120.200 -0.491 0.000 2.266 262 E HA 0.169 4.519 4.350 -0.000 0.000 0.268 262 E C -1.996 174.264 176.600 -0.567 0.000 0.879 262 E CA -1.888 54.267 56.400 -0.408 0.000 0.762 262 E CB 1.925 31.544 29.700 -0.135 0.000 1.199 262 E HN 0.522 nan 8.360 nan 0.000 0.422 263 P HA 0.085 nan 4.420 nan 0.000 0.228 263 P C 1.014 178.277 177.300 -0.062 0.000 1.166 263 P CA 0.691 63.665 63.100 -0.209 0.000 0.812 263 P CB 0.354 32.009 31.700 -0.074 0.000 0.857 264 A N 1.436 124.218 122.820 -0.063 0.000 1.849 264 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 264 A C 2.287 179.854 177.584 -0.029 0.000 1.225 264 A CA 2.152 54.170 52.037 -0.032 0.000 0.653 264 A CB -1.574 17.411 19.000 -0.024 0.000 0.844 264 A HN -0.019 nan 8.150 nan 0.000 0.453 265 R N -2.397 118.096 120.500 -0.011 0.000 2.249 265 R HA -0.290 4.049 4.340 -0.000 0.000 0.229 265 R C 2.023 178.268 176.300 -0.092 0.000 1.104 265 R CA 2.327 58.438 56.100 0.018 0.000 0.876 265 R CB -1.152 29.249 30.300 0.168 0.000 0.871 265 R HN 0.638 nan 8.270 nan 0.000 0.426 266 Y N 1.492 121.492 120.300 -0.500 0.000 2.066 266 Y HA -0.419 4.131 4.550 -0.001 0.000 0.235 266 Y C 2.100 177.808 175.900 -0.319 0.000 1.262 266 Y CA 2.387 60.066 58.100 -0.702 0.000 1.032 266 Y CB -0.937 37.307 38.460 -0.360 0.000 0.832 266 Y HN 0.284 nan 8.280 nan 0.000 0.520 267 E N -0.496 119.566 120.200 -0.231 0.000 2.012 267 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 267 E C 1.916 178.420 176.600 -0.160 0.000 1.007 267 E CA 1.763 58.011 56.400 -0.254 0.000 0.816 267 E CB -0.536 29.079 29.700 -0.141 0.000 0.762 267 E HN 0.472 nan 8.360 nan 0.000 0.451 268 S N 0.012 115.657 115.700 -0.093 0.000 3.048 268 S HA 0.008 4.478 4.470 -0.000 0.000 0.254 268 S C 0.643 175.224 174.600 -0.032 0.000 1.084 268 S CA 0.436 58.604 58.200 -0.052 0.000 1.195 268 S CB -0.147 63.036 63.200 -0.029 0.000 0.870 268 S HN 0.248 nan 8.310 nan 0.000 0.483 269 E N -1.104 119.065 120.200 -0.050 0.000 2.490 269 E HA 0.184 4.534 4.350 -0.000 0.000 0.184 269 E C -1.157 175.435 176.600 -0.013 0.000 0.927 269 E CA 0.058 56.459 56.400 0.002 0.000 1.387 269 E CB 1.484 31.230 29.700 0.077 0.000 1.570 269 E HN 0.419 nan 8.360 nan 0.000 0.762 270 V N 2.750 122.609 119.914 -0.093 0.000 2.876 270 V HA 0.406 4.526 4.120 -0.000 0.000 0.312 270 V C -2.469 173.552 176.094 -0.121 0.000 1.085 270 V CA -1.883 60.355 62.300 -0.104 0.000 0.945 270 V CB 1.856 33.573 31.823 -0.178 0.000 1.017 270 V HN 0.012 nan 8.190 nan 0.000 0.428 271 P HA 0.123 nan 4.420 nan 0.000 0.271 271 P C 0.532 177.767 177.300 -0.107 0.000 1.220 271 P CA 0.102 63.157 63.100 -0.076 0.000 0.768 271 P CB 1.074 32.748 31.700 -0.043 0.000 0.848 272 E N 3.129 123.264 120.200 -0.109 0.000 2.209 272 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 272 E C 1.509 178.061 176.600 -0.080 0.000 0.993 272 E CA 1.619 57.949 56.400 -0.116 0.000 0.819 272 E CB -0.076 29.571 29.700 -0.088 0.000 0.745 272 E HN 0.546 nan 8.360 nan 0.000 0.477 273 A N 0.577 123.363 122.820 -0.056 0.000 2.016 273 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 273 A C 1.832 179.400 177.584 -0.027 0.000 1.162 273 A CA 0.900 52.915 52.037 -0.037 0.000 0.662 273 A CB -0.125 18.857 19.000 -0.029 0.000 0.812 273 A HN 0.166 nan 8.150 nan 0.000 0.450 274 N N -0.169 118.514 118.700 -0.028 0.000 2.336 274 N HA 0.019 4.759 4.740 -0.000 0.000 0.177 274 N C 0.265 175.783 175.510 0.014 0.000 1.018 274 N CA 0.135 53.182 53.050 -0.005 0.000 0.878 274 N CB -0.319 38.169 38.487 0.003 0.000 0.997 274 N HN 0.346 nan 8.380 nan 0.000 0.433 275 R N 1.238 121.726 120.500 -0.019 0.000 3.150 275 R HA -0.107 4.233 4.340 -0.000 0.000 0.279 275 R C -0.144 176.213 176.300 0.095 0.000 0.742 275 R CA 0.417 56.525 56.100 0.013 0.000 1.080 275 R CB -0.654 29.525 30.300 -0.202 0.000 0.918 275 R HN 0.258 nan 8.270 nan 0.000 0.386 276 L N 1.844 123.164 121.223 0.162 0.000 2.427 276 L HA 0.391 4.731 4.340 -0.000 0.000 0.264 276 L C -0.527 176.335 176.870 -0.015 0.000 0.989 276 L CA -1.129 53.751 54.840 0.066 0.000 0.865 276 L CB 1.493 43.562 42.059 0.017 0.000 1.209 276 L HN 0.293 nan 8.230 nan 0.000 0.430 277 N N 2.568 121.204 118.700 -0.106 0.000 2.353 277 N HA 0.376 5.115 4.740 -0.000 0.000 0.248 277 N C -0.282 175.033 175.510 -0.325 0.000 1.240 277 N CA 1.258 54.022 53.050 -0.477 0.000 0.862 277 N CB 0.673 38.879 38.487 -0.467 0.000 1.086 277 N HN 0.929 nan 8.380 nan 0.000 0.453 278 T N 1.425 115.752 114.554 -0.378 0.000 2.726 278 T HA 0.250 4.600 4.350 -0.000 0.000 0.314 278 T C -1.578 173.016 174.700 -0.177 0.000 1.836 278 T CA -0.811 61.162 62.100 -0.212 0.000 0.999 278 T CB 0.340 69.130 68.868 -0.129 0.000 1.800 278 T HN 0.422 nan 8.240 nan 0.000 0.507 279 R N 0.561 120.987 120.500 -0.124 0.000 2.528 279 R HA 0.777 5.116 4.340 -0.000 0.000 0.271 279 R C 0.454 176.701 176.300 -0.089 0.000 1.056 279 R CA -0.209 55.828 56.100 -0.104 0.000 1.117 279 R CB 1.109 31.350 30.300 -0.097 0.000 1.085 279 R HN 0.913 nan 8.270 nan 0.000 0.530 280 G N 0.546 109.294 108.800 -0.086 0.000 2.623 280 G HA2 0.488 4.447 3.960 -0.000 0.000 0.290 280 G HA3 0.488 4.447 3.960 -0.000 0.000 0.290 280 G C -1.401 173.446 174.900 -0.088 0.000 1.437 280 G CA -0.728 44.324 45.100 -0.080 0.000 0.798 280 G HN 0.313 nan 8.290 nan 0.000 0.488 281 I N 0.623 121.138 120.570 -0.091 0.000 2.359 281 I HA 0.314 4.484 4.170 -0.000 0.000 0.294 281 I C 0.419 176.476 176.117 -0.101 0.000 0.987 281 I CA -0.481 60.762 61.300 -0.095 0.000 1.225 281 I CB 2.032 39.977 38.000 -0.093 0.000 1.366 281 I HN 0.423 nan 8.210 nan 0.000 0.466 282 E N 5.589 125.741 120.200 -0.081 0.000 2.052 282 E HA 0.152 4.502 4.350 -0.000 0.000 0.283 282 E C 0.553 177.103 176.600 -0.083 0.000 1.071 282 E CA -0.171 56.184 56.400 -0.074 0.000 0.851 282 E CB 0.989 30.671 29.700 -0.030 0.000 1.066 282 E HN 0.635 nan 8.360 nan 0.000 0.396 283 V N 1.505 121.316 119.914 -0.172 0.000 3.471 283 V HA 0.431 4.551 4.120 -0.000 0.000 0.258 283 V C 0.698 176.753 176.094 -0.065 0.000 1.192 283 V CA 0.536 62.721 62.300 -0.193 0.000 1.116 283 V CB 0.495 32.045 31.823 -0.456 0.000 0.792 283 V HN 0.463 nan 8.190 nan 0.000 0.459 284 G N -0.433 108.361 108.800 -0.010 0.000 2.720 284 G HA2 0.608 4.568 3.960 -0.000 0.000 0.295 284 G HA3 0.608 4.568 3.960 -0.000 0.000 0.295 284 G C -1.937 173.158 174.900 0.324 0.000 1.437 284 G CA -0.576 44.645 45.100 0.201 0.000 0.886 284 G HN 0.258 nan 8.290 nan 0.000 0.509 285 Q N -0.156 119.865 119.800 0.369 0.000 2.345 285 Q HA 0.663 5.003 4.340 -0.000 0.000 0.275 285 Q C -1.122 174.924 176.000 0.076 0.000 1.063 285 Q CA -0.936 54.957 55.803 0.150 0.000 0.819 285 Q CB 2.524 31.236 28.738 -0.043 0.000 1.356 285 Q HN 0.830 nan 8.270 nan 0.000 0.418 286 I N -0.150 120.309 120.570 -0.185 0.000 2.608 286 I HA 0.743 4.913 4.170 -0.000 0.000 0.295 286 I C -1.554 174.406 176.117 -0.262 0.000 1.049 286 I CA -0.856 60.356 61.300 -0.146 0.000 1.063 286 I CB 1.391 39.292 38.000 -0.166 0.000 1.248 286 I HN 0.423 nan 8.210 nan 0.000 0.424 287 F N 4.620 124.665 119.950 0.159 0.000 2.599 287 F HA 0.509 5.035 4.527 -0.001 0.000 0.311 287 F C -1.017 174.901 175.800 0.196 0.000 1.076 287 F CA -1.139 57.022 58.000 0.268 0.000 0.937 287 F CB 1.429 40.547 39.000 0.197 0.000 1.282 287 F HN 0.532 nan 8.300 nan 0.000 0.460 288 Y N 3.083 123.521 120.300 0.230 0.000 2.338 288 Y HA 0.531 5.081 4.550 -0.001 0.000 0.328 288 Y C -0.779 175.097 175.900 -0.039 0.000 0.965 288 Y CA -2.058 55.992 58.100 -0.083 0.000 1.208 288 Y CB 0.924 39.318 38.460 -0.110 0.000 1.132 288 Y HN 0.494 nan 8.280 nan 0.000 0.469 289 F N 3.492 123.191 119.950 -0.418 0.000 2.684 289 F HA 0.652 5.179 4.527 -0.001 0.000 0.298 289 F C 1.119 176.540 175.800 -0.631 0.000 1.120 289 F CA -0.802 56.938 58.000 -0.433 0.000 1.332 289 F CB -0.583 38.337 39.000 -0.133 0.000 0.986 289 F HN 0.762 nan 8.300 nan 0.000 0.524 290 G N 1.950 110.030 108.800 -1.199 0.000 2.652 290 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.318 290 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.318 290 G C 1.025 175.769 174.900 -0.261 0.000 1.295 290 G CA 1.393 46.124 45.100 -0.614 0.000 0.999 290 G HN 0.929 nan 8.290 nan 0.000 0.548 291 T N -0.798 113.572 114.554 -0.307 0.000 3.235 291 T HA 0.349 4.699 4.350 -0.000 0.000 0.251 291 T C 1.695 176.343 174.700 -0.086 0.000 1.060 291 T CA 1.226 63.214 62.100 -0.187 0.000 0.949 291 T CB 0.283 69.016 68.868 -0.224 0.000 1.020 291 T HN 0.815 nan 8.240 nan 0.000 0.564 292 K N 0.632 120.984 120.400 -0.080 0.000 2.001 292 K HA -0.258 4.061 4.320 -0.000 0.000 0.223 292 K C 1.296 177.683 176.600 -0.355 0.000 1.055 292 K CA 2.285 58.404 56.287 -0.280 0.000 0.965 292 K CB -0.391 31.821 32.500 -0.480 0.000 0.730 292 K HN 0.554 nan 8.250 nan 0.000 0.449 293 Y N 0.352 120.560 120.300 -0.152 0.000 2.365 293 Y HA -0.062 4.488 4.550 -0.000 0.000 0.293 293 Y C 2.730 178.593 175.900 -0.062 0.000 1.119 293 Y CA 0.918 58.925 58.100 -0.156 0.000 1.203 293 Y CB -0.101 38.214 38.460 -0.242 0.000 1.026 293 Y HN 0.283 nan 8.280 nan 0.000 0.549 294 S N -0.474 115.306 115.700 0.134 0.000 2.402 294 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 294 S C 1.490 176.124 174.600 0.057 0.000 1.021 294 S CA 1.377 59.645 58.200 0.113 0.000 0.974 294 S CB -0.358 62.919 63.200 0.129 0.000 0.800 294 S HN 0.326 nan 8.310 nan 0.000 0.484 295 D N 2.524 122.928 120.400 0.007 0.000 2.081 295 D HA -0.078 4.562 4.640 -0.000 0.000 0.194 295 D C 2.421 178.714 176.300 -0.013 0.000 0.986 295 D CA 2.092 56.085 54.000 -0.012 0.000 0.837 295 D CB -0.658 40.115 40.800 -0.045 0.000 0.985 295 D HN 0.623 nan 8.370 nan 0.000 0.448 296 S N -0.753 114.923 115.700 -0.040 0.000 2.547 296 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 296 S C 1.690 176.282 174.600 -0.012 0.000 0.980 296 S CA 0.600 58.778 58.200 -0.037 0.000 0.941 296 S CB -0.102 63.054 63.200 -0.073 0.000 0.763 296 S HN 0.181 nan 8.310 nan 0.000 0.532 297 M N -0.149 119.457 119.600 0.010 0.000 2.300 297 M HA 0.366 4.846 4.480 -0.000 0.000 0.313 297 M C -0.342 175.978 176.300 0.032 0.000 0.988 297 M CA -0.136 55.176 55.300 0.020 0.000 1.012 297 M CB 0.353 32.971 32.600 0.029 0.000 1.586 297 M HN 0.021 nan 8.290 nan 0.000 0.562 298 K N 0.289 120.712 120.400 0.039 0.000 3.125 298 K HA -0.159 4.161 4.320 -0.000 0.000 0.268 298 K C -0.253 176.391 176.600 0.073 0.000 1.078 298 K CA 0.471 56.785 56.287 0.045 0.000 0.775 298 K CB -1.781 30.734 32.500 0.024 0.000 1.253 298 K HN 0.439 nan 8.250 nan 0.000 0.486 299 A N 1.722 124.612 122.820 0.116 0.000 2.923 299 A HA 0.369 4.689 4.320 -0.000 0.000 0.306 299 A C -0.207 177.510 177.584 0.222 0.000 1.542 299 A CA -0.439 51.716 52.037 0.198 0.000 1.225 299 A CB -0.106 19.056 19.000 0.270 0.000 1.147 299 A HN 0.444 nan 8.150 nan 0.000 0.542 300 N N -0.119 118.686 118.700 0.174 0.000 2.443 300 N HA 0.642 5.381 4.740 -0.000 0.000 0.293 300 N C -0.468 175.153 175.510 0.185 0.000 1.159 300 N CA -0.722 52.429 53.050 0.169 0.000 0.904 300 N CB 2.379 40.931 38.487 0.110 0.000 1.214 300 N HN 0.438 nan 8.380 nan 0.000 0.513 301 V N -2.201 117.832 119.914 0.198 0.000 3.001 301 V HA 0.600 4.719 4.120 -0.000 0.000 0.314 301 V C -0.181 176.008 176.094 0.158 0.000 1.099 301 V CA -0.767 61.642 62.300 0.181 0.000 0.989 301 V CB 1.715 33.685 31.823 0.245 0.000 1.040 301 V HN 0.557 nan 8.190 nan 0.000 0.434 302 T N 3.079 117.726 114.554 0.154 0.000 2.779 302 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 302 T C 0.624 175.443 174.700 0.197 0.000 0.938 302 T CA 0.726 62.914 62.100 0.148 0.000 1.119 302 T CB 0.558 69.507 68.868 0.135 0.000 0.891 302 T HN 1.284 nan 8.240 nan 0.000 0.526 303 G N 4.041 112.884 108.800 0.071 0.000 2.588 303 G HA2 0.333 4.293 3.960 -0.000 0.000 0.281 303 G HA3 0.333 4.293 3.960 -0.000 0.000 0.281 303 G C -1.479 173.205 174.900 -0.360 0.000 1.236 303 G CA -1.385 43.659 45.100 -0.095 0.000 0.969 303 G HN 0.370 nan 8.290 nan 0.000 0.504 304 P HA -0.080 nan 4.420 nan 0.000 0.215 304 P C 1.072 178.228 177.300 -0.240 0.000 1.157 304 P CA 1.364 64.084 63.100 -0.633 0.000 0.868 304 P CB 0.046 31.450 31.700 -0.493 0.000 0.788 305 D N -0.936 119.370 120.400 -0.157 0.000 2.490 305 D HA 0.017 4.657 4.640 -0.000 0.000 0.255 305 D C 1.350 177.626 176.300 -0.041 0.000 1.248 305 D CA 0.721 54.676 54.000 -0.074 0.000 0.887 305 D CB -1.400 39.368 40.800 -0.053 0.000 0.978 305 D HN 0.267 nan 8.370 nan 0.000 0.491 306 G N 0.420 109.198 108.800 -0.036 0.000 2.216 306 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.269 306 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.269 306 G C 0.537 175.447 174.900 0.015 0.000 0.981 306 G CA 1.084 46.187 45.100 0.005 0.000 0.658 306 G HN 0.553 nan 8.290 nan 0.000 0.539 307 T N 0.126 114.684 114.554 0.005 0.000 2.918 307 T HA 0.534 4.883 4.350 -0.000 0.000 0.283 307 T C -0.468 174.255 174.700 0.039 0.000 1.001 307 T CA -0.431 61.681 62.100 0.020 0.000 1.041 307 T CB 1.834 70.711 68.868 0.015 0.000 1.028 307 T HN 0.089 nan 8.240 nan 0.000 0.511 308 D N 0.839 121.268 120.400 0.047 0.000 2.198 308 D HA 0.633 5.272 4.640 -0.000 0.000 0.245 308 D C -0.619 175.724 176.300 0.072 0.000 1.079 308 D CA -0.010 54.029 54.000 0.065 0.000 0.854 308 D CB 1.210 42.046 40.800 0.060 0.000 1.148 308 D HN 0.805 nan 8.370 nan 0.000 0.456 309 A N 2.898 125.777 122.820 0.098 0.000 2.520 309 A HA 0.655 4.974 4.320 -0.000 0.000 0.298 309 A C -2.774 174.898 177.584 0.147 0.000 1.051 309 A CA -1.497 50.606 52.037 0.111 0.000 0.690 309 A CB 1.261 20.329 19.000 0.113 0.000 1.281 309 A HN 0.309 nan 8.150 nan 0.000 0.402 310 P HA 0.256 nan 4.420 nan 0.000 0.267 310 P C -0.177 177.247 177.300 0.207 0.000 1.201 310 P CA 0.150 63.335 63.100 0.142 0.000 0.775 310 P CB 0.105 31.849 31.700 0.073 0.000 0.854 311 I N -1.126 119.580 120.570 0.227 0.000 2.662 311 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 311 I C 0.229 176.479 176.117 0.222 0.000 1.046 311 I CA -0.045 61.424 61.300 0.282 0.000 1.361 311 I CB 0.191 38.355 38.000 0.275 0.000 1.429 311 I HN 0.305 nan 8.210 nan 0.000 0.558 312 H N 3.429 122.593 119.070 0.157 0.000 2.594 312 H HA 0.494 5.050 4.556 -0.001 0.000 0.304 312 H C 0.108 175.481 175.328 0.075 0.000 1.068 312 H CA -0.370 55.779 56.048 0.169 0.000 1.308 312 H CB 1.354 31.270 29.762 0.256 0.000 1.409 312 H HN 0.974 nan 8.280 nan 0.000 0.460 313 G N 1.537 110.339 108.800 0.003 0.000 2.471 313 G HA2 0.565 4.524 3.960 -0.000 0.000 0.332 313 G HA3 0.565 4.524 3.960 -0.000 0.000 0.332 313 G C -0.426 173.885 174.900 -0.982 0.000 1.176 313 G CA -0.580 44.317 45.100 -0.339 0.000 0.949 313 G HN 0.661 nan 8.290 nan 0.000 0.488 314 G N -0.948 107.278 108.800 -0.956 0.000 2.690 314 G HA2 0.683 4.642 3.960 -0.000 0.000 0.293 314 G HA3 0.683 4.642 3.960 -0.000 0.000 0.293 314 G C -0.644 173.756 174.900 -0.834 0.000 1.399 314 G CA 0.094 44.561 45.100 -1.055 0.000 0.890 314 G HN 1.332 nan 8.290 nan 0.000 0.485 315 S N -0.845 114.403 115.700 -0.753 0.000 2.634 315 S HA 0.863 5.333 4.470 -0.000 0.000 0.296 315 S C -1.633 172.421 174.600 -0.910 0.000 1.104 315 S CA -0.901 56.874 58.200 -0.708 0.000 0.920 315 S CB 1.851 64.947 63.200 -0.173 0.000 1.111 315 S HN 0.745 nan 8.310 nan 0.000 0.493 316 Y N -0.697 119.581 120.300 -0.036 0.000 2.323 316 Y HA 0.674 5.224 4.550 -0.000 0.000 0.322 316 Y C 0.298 176.291 175.900 0.155 0.000 1.133 316 Y CA -0.814 57.326 58.100 0.066 0.000 1.093 316 Y CB 1.938 40.298 38.460 -0.168 0.000 1.203 316 Y HN 1.126 nan 8.280 nan 0.000 0.427 317 G N 1.125 110.184 108.800 0.433 0.000 2.519 317 G HA2 0.716 4.676 3.960 -0.000 0.000 0.307 317 G HA3 0.716 4.676 3.960 -0.000 0.000 0.307 317 G C -1.892 173.166 174.900 0.263 0.000 1.266 317 G CA -1.096 44.196 45.100 0.320 0.000 0.970 317 G HN 0.413 nan 8.290 nan 0.000 0.481 318 V N 0.329 120.315 119.914 0.121 0.000 2.623 318 V HA 0.620 4.740 4.120 -0.000 0.000 0.304 318 V C 0.639 176.780 176.094 0.079 0.000 1.054 318 V CA -0.544 61.768 62.300 0.020 0.000 0.882 318 V CB 2.018 33.722 31.823 -0.197 0.000 1.002 318 V HN 1.055 nan 8.190 nan 0.000 0.424 319 G N 3.266 112.130 108.800 0.107 0.000 2.605 319 G HA2 0.358 4.317 3.960 -0.000 0.000 0.301 319 G HA3 0.358 4.317 3.960 -0.000 0.000 0.301 319 G C 0.839 175.784 174.900 0.076 0.000 0.881 319 G CA -0.049 45.125 45.100 0.123 0.000 1.553 319 G HN 0.559 nan 8.290 nan 0.000 0.483 320 V N 2.781 122.705 119.914 0.017 0.000 2.223 320 V HA -0.227 3.892 4.120 -0.000 0.000 0.244 320 V C 3.122 179.196 176.094 -0.033 0.000 1.045 320 V CA 2.633 64.893 62.300 -0.067 0.000 1.000 320 V CB -0.620 31.088 31.823 -0.192 0.000 0.635 320 V HN 0.809 nan 8.190 nan 0.000 0.445 321 S N 0.698 116.391 115.700 -0.012 0.000 2.399 321 S HA -0.277 4.193 4.470 -0.000 0.000 0.231 321 S C 2.066 176.820 174.600 0.255 0.000 1.022 321 S CA 1.725 60.006 58.200 0.135 0.000 0.983 321 S CB -0.607 62.808 63.200 0.358 0.000 0.803 321 S HN 0.593 nan 8.310 nan 0.000 0.480 322 R N 0.983 121.593 120.500 0.182 0.000 2.115 322 R HA 0.111 4.450 4.340 -0.000 0.000 0.230 322 R C 2.221 178.585 176.300 0.107 0.000 1.111 322 R CA 1.048 57.225 56.100 0.129 0.000 0.976 322 R CB -0.511 29.829 30.300 0.066 0.000 0.870 322 R HN 0.460 nan 8.270 nan 0.000 0.445 323 L N 0.859 122.142 121.223 0.099 0.000 2.129 323 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 323 L C 2.207 179.163 176.870 0.144 0.000 1.087 323 L CA 0.956 55.856 54.840 0.100 0.000 0.757 323 L CB -0.346 41.772 42.059 0.097 0.000 0.896 323 L HN 0.223 nan 8.230 nan 0.000 0.434 324 L N -0.483 120.851 121.223 0.185 0.000 1.955 324 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 324 L C 2.668 179.683 176.870 0.242 0.000 1.072 324 L CA 2.180 57.191 54.840 0.284 0.000 0.755 324 L CB -1.456 40.821 42.059 0.363 0.000 0.888 324 L HN 0.255 nan 8.230 nan 0.000 0.432 325 G N -0.960 107.941 108.800 0.168 0.000 2.574 325 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.220 325 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.220 325 G C 1.651 176.582 174.900 0.053 0.000 1.173 325 G CA 1.250 46.401 45.100 0.084 0.000 0.772 325 G HN 0.545 nan 8.290 nan 0.000 0.585 326 A N 0.199 123.051 122.820 0.054 0.000 1.930 326 A HA 0.152 4.471 4.320 -0.000 0.000 0.217 326 A C 2.429 180.041 177.584 0.047 0.000 1.175 326 A CA 1.255 53.305 52.037 0.020 0.000 0.627 326 A CB -0.287 18.709 19.000 -0.006 0.000 0.815 326 A HN 0.390 nan 8.150 nan 0.000 0.443 327 I N -0.136 120.499 120.570 0.109 0.000 2.142 327 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 327 I C 2.302 178.471 176.117 0.086 0.000 1.078 327 I CA 1.439 62.828 61.300 0.148 0.000 1.343 327 I CB -0.265 37.908 38.000 0.288 0.000 1.046 327 I HN 0.313 nan 8.210 nan 0.000 0.405 328 I N 0.234 120.824 120.570 0.032 0.000 2.163 328 I HA -0.289 3.880 4.170 -0.000 0.000 0.243 328 I C 2.451 178.545 176.117 -0.038 0.000 1.085 328 I CA 1.307 62.544 61.300 -0.105 0.000 1.347 328 I CB -0.546 37.350 38.000 -0.174 0.000 1.044 328 I HN 0.266 nan 8.210 nan 0.000 0.408 329 E N 0.829 121.005 120.200 -0.040 0.000 2.160 329 E HA -0.204 4.145 4.350 -0.000 0.000 0.195 329 E C 2.110 178.787 176.600 0.128 0.000 0.991 329 E CA 1.514 57.895 56.400 -0.032 0.000 0.810 329 E CB -0.131 29.537 29.700 -0.053 0.000 0.742 329 E HN 0.559 nan 8.360 nan 0.000 0.466 330 A N -0.315 122.557 122.820 0.087 0.000 2.195 330 A HA 0.051 4.371 4.320 -0.000 0.000 0.210 330 A C 1.042 178.664 177.584 0.064 0.000 1.165 330 A CA 0.033 52.112 52.037 0.071 0.000 0.806 330 A CB 0.383 19.409 19.000 0.043 0.000 0.847 330 A HN 0.219 nan 8.150 nan 0.000 0.482 331 C N 1.972 121.321 119.300 0.083 0.000 3.328 331 C HA 0.616 5.076 4.460 -0.000 0.000 0.230 331 C C -0.627 174.377 174.990 0.023 0.000 1.232 331 C CA -0.794 58.236 59.018 0.019 0.000 1.431 331 C CB -1.094 26.652 27.740 0.011 0.000 1.818 331 C HN 0.638 nan 8.230 nan 0.000 0.484 332 H N -0.105 118.900 119.070 -0.109 0.000 3.017 332 H HA 0.829 5.385 4.556 -0.001 0.000 0.346 332 H C -1.862 173.414 175.328 -0.087 0.000 1.286 332 H CA -0.498 55.477 56.048 -0.122 0.000 1.120 332 H CB 1.804 31.493 29.762 -0.122 0.000 1.860 332 H HN 0.424 nan 8.280 nan 0.000 0.542 333 D N -0.216 120.108 120.400 -0.128 0.000 2.744 333 D HA 0.128 4.767 4.640 -0.000 0.000 0.304 333 D C 0.084 176.378 176.300 -0.011 0.000 1.179 333 D CA -0.571 53.338 54.000 -0.152 0.000 1.024 333 D CB 0.461 41.184 40.800 -0.129 0.000 1.453 333 D HN 0.281 nan 8.370 nan 0.000 0.529 334 D N -0.916 119.471 120.400 -0.021 0.000 2.315 334 D HA -0.120 4.520 4.640 -0.000 0.000 0.211 334 D C 0.635 176.939 176.300 0.008 0.000 0.977 334 D CA 1.069 55.073 54.000 0.007 0.000 0.894 334 D CB -0.209 40.586 40.800 -0.009 0.000 0.910 334 D HN 0.451 nan 8.370 nan 0.000 0.490 335 N N -1.048 117.650 118.700 -0.002 0.000 2.282 335 N HA 0.274 5.014 4.740 -0.000 0.000 0.185 335 N C 0.929 176.438 175.510 -0.001 0.000 1.099 335 N CA 0.228 53.278 53.050 0.000 0.000 0.878 335 N CB 1.441 39.927 38.487 -0.003 0.000 0.993 335 N HN 0.125 nan 8.380 nan 0.000 0.481 336 G N 0.590 109.386 108.800 -0.008 0.000 2.403 336 G HA2 0.065 4.025 3.960 -0.000 0.000 0.223 336 G HA3 0.065 4.025 3.960 -0.000 0.000 0.223 336 G C -1.405 173.452 174.900 -0.072 0.000 1.287 336 G CA -0.955 44.126 45.100 -0.031 0.000 0.982 336 G HN -0.034 nan 8.290 nan 0.000 0.471 337 I N 1.111 121.576 120.570 -0.175 0.000 2.638 337 I HA 0.442 4.611 4.170 -0.000 0.000 0.286 337 I C -0.020 175.915 176.117 -0.303 0.000 1.088 337 I CA -0.113 60.967 61.300 -0.367 0.000 1.397 337 I CB 0.974 38.525 38.000 -0.747 0.000 1.414 337 I HN 0.269 nan 8.210 nan 0.000 0.566 338 I N 4.398 124.793 120.570 -0.293 0.000 2.563 338 I HA 0.193 4.362 4.170 -0.000 0.000 0.276 338 I C -1.004 175.065 176.117 -0.080 0.000 1.074 338 I CA -0.338 60.867 61.300 -0.158 0.000 1.124 338 I CB 0.522 38.464 38.000 -0.098 0.000 1.225 338 I HN 0.505 nan 8.210 nan 0.000 0.482 339 W N 7.091 128.406 121.300 0.026 0.000 2.303 339 W HA 0.252 4.912 4.660 -0.000 0.000 0.318 339 W C -1.924 174.604 176.519 0.015 0.000 1.362 339 W CA -1.574 55.791 57.345 0.033 0.000 1.234 339 W CB 0.165 29.657 29.460 0.052 0.000 1.248 339 W HN 0.179 nan 8.180 nan 0.000 0.546 340 P HA -0.128 nan 4.420 nan 0.000 0.267 340 P C 0.545 177.941 177.300 0.160 0.000 1.201 340 P CA 0.352 63.557 63.100 0.176 0.000 0.775 340 P CB 0.756 32.550 31.700 0.157 0.000 0.854 341 E N 1.577 121.849 120.200 0.120 0.000 2.051 341 E HA -0.205 4.144 4.350 -0.000 0.000 0.192 341 E C 1.993 178.642 176.600 0.081 0.000 0.991 341 E CA 1.610 58.085 56.400 0.126 0.000 0.799 341 E CB -0.448 29.338 29.700 0.143 0.000 0.748 341 E HN 0.508 nan 8.360 nan 0.000 0.449 342 A N 0.267 123.120 122.820 0.055 0.000 1.978 342 A HA -0.153 4.166 4.320 -0.000 0.000 0.220 342 A C 2.203 179.764 177.584 -0.039 0.000 1.170 342 A CA 1.735 53.779 52.037 0.011 0.000 0.636 342 A CB -0.385 18.620 19.000 0.009 0.000 0.810 342 A HN 0.302 nan 8.150 nan 0.000 0.448 343 V N -4.370 115.516 119.914 -0.047 0.000 3.528 343 V HA 0.662 4.782 4.120 -0.000 0.000 0.294 343 V C 0.886 176.765 176.094 -0.359 0.000 1.404 343 V CA -0.039 62.161 62.300 -0.166 0.000 1.065 343 V CB -0.956 30.794 31.823 -0.121 0.000 0.904 343 V HN 0.594 nan 8.190 nan 0.000 0.435 344 A N 2.680 125.366 122.820 -0.225 0.000 2.498 344 A HA 0.465 4.785 4.320 -0.000 0.000 0.239 344 A C -0.418 176.941 177.584 -0.375 0.000 1.068 344 A CA -0.270 51.582 52.037 -0.308 0.000 0.766 344 A CB -0.102 18.919 19.000 0.035 0.000 1.003 344 A HN 0.437 nan 8.150 nan 0.000 0.497 345 P HA -0.034 nan 4.420 nan 0.000 0.218 345 P C -0.152 176.727 177.300 -0.701 0.000 1.149 345 P CA 1.304 64.110 63.100 -0.491 0.000 0.817 345 P CB 0.034 31.560 31.700 -0.290 0.000 0.785 346 F N -2.750 117.212 119.950 0.020 0.000 2.613 346 F HA 0.464 4.991 4.527 -0.001 0.000 0.310 346 F C 1.517 177.386 175.800 0.116 0.000 1.085 346 F CA -0.920 57.118 58.000 0.063 0.000 0.945 346 F CB 1.178 40.222 39.000 0.073 0.000 1.298 346 F HN -0.493 nan 8.300 nan 0.000 0.455 347 R N 0.419 121.115 120.500 0.326 0.000 2.112 347 R HA 0.333 4.673 4.340 -0.000 0.000 0.216 347 R C -0.825 175.711 176.300 0.393 0.000 1.080 347 R CA 0.745 57.032 56.100 0.312 0.000 0.996 347 R CB 0.507 30.948 30.300 0.234 0.000 0.902 347 R HN 0.421 nan 8.270 nan 0.000 0.449 348 V N -0.748 119.361 119.914 0.325 0.000 2.932 348 V HA 0.456 4.576 4.120 -0.000 0.000 0.307 348 V C -1.527 174.701 176.094 0.224 0.000 1.147 348 V CA -0.592 61.889 62.300 0.302 0.000 0.951 348 V CB 2.101 34.059 31.823 0.224 0.000 1.031 348 V HN 0.130 nan 8.190 nan 0.000 0.426 349 T N 6.809 121.492 114.554 0.216 0.000 2.797 349 T HA 0.656 5.006 4.350 -0.000 0.000 0.279 349 T C -0.566 174.247 174.700 0.188 0.000 0.991 349 T CA -0.423 61.768 62.100 0.151 0.000 0.979 349 T CB 0.670 69.614 68.868 0.126 0.000 0.943 349 T HN 0.592 nan 8.240 nan 0.000 0.444 350 I N 5.982 126.666 120.570 0.191 0.000 2.304 350 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 350 I C -0.099 176.173 176.117 0.259 0.000 1.018 350 I CA -0.598 60.840 61.300 0.230 0.000 1.260 350 I CB 0.952 39.065 38.000 0.188 0.000 1.390 350 I HN 0.415 nan 8.210 nan 0.000 0.475 351 L N 6.590 127.937 121.223 0.207 0.000 2.260 351 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 351 L C 0.156 177.073 176.870 0.078 0.000 1.057 351 L CA -0.319 54.576 54.840 0.091 0.000 0.811 351 L CB 0.517 42.592 42.059 0.026 0.000 1.184 351 L HN 0.599 nan 8.230 nan 0.000 0.429 352 N N 4.213 122.942 118.700 0.048 0.000 2.425 352 N HA 0.290 5.029 4.740 -0.000 0.000 0.268 352 N C 0.232 175.710 175.510 -0.054 0.000 0.991 352 N CA -0.386 52.703 53.050 0.064 0.000 0.931 352 N CB 1.714 40.292 38.487 0.151 0.000 1.130 352 N HN 0.608 nan 8.380 nan 0.000 0.493 353 L N 2.292 123.485 121.223 -0.050 0.000 2.640 353 L HA 0.283 4.622 4.340 -0.000 0.000 0.230 353 L C 0.632 177.462 176.870 -0.067 0.000 1.123 353 L CA 0.155 54.930 54.840 -0.108 0.000 0.900 353 L CB -0.006 41.990 42.059 -0.104 0.000 1.146 353 L HN 0.414 nan 8.230 nan 0.000 0.484 354 K N 0.973 121.353 120.400 -0.034 0.000 3.098 354 K HA 0.165 4.484 4.320 -0.000 0.000 0.204 354 K C -0.511 176.081 176.600 -0.013 0.000 1.210 354 K CA -0.384 55.888 56.287 -0.024 0.000 0.899 354 K CB 0.703 33.197 32.500 -0.010 0.000 1.176 354 K HN -0.185 nan 8.250 nan 0.000 0.585 355 Q N 0.724 120.507 119.800 -0.028 0.000 2.255 355 Q HA 0.243 4.583 4.340 -0.000 0.000 0.280 355 Q C 1.015 177.008 176.000 -0.011 0.000 1.068 355 Q CA 2.426 58.216 55.803 -0.022 0.000 0.911 355 Q CB 0.885 29.589 28.738 -0.057 0.000 1.157 355 Q HN 0.806 nan 8.270 nan 0.000 0.380 356 G N 3.236 112.039 108.800 0.005 0.000 2.339 356 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.209 356 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.209 356 G C -0.165 174.741 174.900 0.010 0.000 1.015 356 G CA -0.117 44.986 45.100 0.005 0.000 0.635 356 G HN 0.753 nan 8.290 nan 0.000 0.499 357 D N 1.975 122.381 120.400 0.010 0.000 2.412 357 D HA 0.426 5.065 4.640 -0.000 0.000 0.257 357 D C 1.648 177.958 176.300 0.018 0.000 1.217 357 D CA 0.620 54.627 54.000 0.012 0.000 0.897 357 D CB 1.133 41.940 40.800 0.011 0.000 1.132 357 D HN 0.535 nan 8.370 nan 0.000 0.493 358 A N 4.509 127.338 122.820 0.015 0.000 1.972 358 A HA -0.063 4.256 4.320 -0.000 0.000 0.219 358 A C 2.208 179.801 177.584 0.015 0.000 1.169 358 A CA 1.689 53.735 52.037 0.016 0.000 0.635 358 A CB -0.456 18.552 19.000 0.013 0.000 0.810 358 A HN 0.739 nan 8.150 nan 0.000 0.446 359 A N -0.075 122.753 122.820 0.013 0.000 1.851 359 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 359 A C 2.542 180.134 177.584 0.014 0.000 1.195 359 A CA 2.940 54.984 52.037 0.012 0.000 0.622 359 A CB -1.497 17.510 19.000 0.012 0.000 0.831 359 A HN 0.827 nan 8.150 nan 0.000 0.444 360 T N -2.509 112.058 114.554 0.020 0.000 2.812 360 T HA -0.116 4.234 4.350 -0.000 0.000 0.264 360 T C 1.400 176.116 174.700 0.027 0.000 1.042 360 T CA 1.585 63.700 62.100 0.026 0.000 1.140 360 T CB -0.594 68.296 68.868 0.036 0.000 0.870 360 T HN 0.333 nan 8.240 nan 0.000 0.445 361 D N 2.459 122.883 120.400 0.040 0.000 2.137 361 D HA -0.092 4.548 4.640 -0.000 0.000 0.189 361 D C 2.531 178.831 176.300 0.001 0.000 0.998 361 D CA 2.019 56.051 54.000 0.053 0.000 0.839 361 D CB -0.964 39.870 40.800 0.058 0.000 0.962 361 D HN 0.576 nan 8.370 nan 0.000 0.446 362 A N 0.626 123.446 122.820 0.001 0.000 1.940 362 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 362 A C 2.275 179.841 177.584 -0.030 0.000 1.176 362 A CA 2.588 54.618 52.037 -0.012 0.000 0.631 362 A CB -0.893 18.105 19.000 -0.002 0.000 0.814 362 A HN 0.264 nan 8.150 nan 0.000 0.446 363 A N -1.324 121.482 122.820 -0.024 0.000 1.972 363 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 363 A C 2.303 179.850 177.584 -0.063 0.000 1.169 363 A CA 1.661 53.681 52.037 -0.029 0.000 0.635 363 A CB -1.121 17.873 19.000 -0.009 0.000 0.810 363 A HN 0.593 nan 8.150 nan 0.000 0.446 364 C N -0.747 118.489 119.300 -0.107 0.000 2.508 364 C HA -0.052 4.408 4.460 -0.000 0.000 0.280 364 C C 2.382 177.174 174.990 -0.330 0.000 1.262 364 C CA 1.031 59.894 59.018 -0.259 0.000 1.706 364 C CB -1.279 26.230 27.740 -0.384 0.000 2.078 364 C HN 0.698 nan 8.230 nan 0.000 0.480 365 D N 0.124 120.357 120.400 -0.277 0.000 2.154 365 D HA -0.256 4.383 4.640 -0.000 0.000 0.190 365 D C 2.136 178.417 176.300 -0.031 0.000 1.003 365 D CA 1.721 55.646 54.000 -0.125 0.000 0.849 365 D CB -0.442 40.333 40.800 -0.042 0.000 0.942 365 D HN 0.576 nan 8.370 nan 0.000 0.446 366 Q N -0.078 119.694 119.800 -0.047 0.000 2.030 366 Q HA -0.173 4.166 4.340 -0.000 0.000 0.204 366 Q C 2.324 178.296 176.000 -0.047 0.000 0.986 366 Q CA 1.026 56.805 55.803 -0.039 0.000 0.843 366 Q CB -0.285 28.432 28.738 -0.035 0.000 0.904 366 Q HN 0.365 nan 8.270 nan 0.000 0.420 367 L N -0.103 121.088 121.223 -0.053 0.000 2.079 367 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 367 L C 2.465 179.321 176.870 -0.023 0.000 1.081 367 L CA 1.370 56.184 54.840 -0.044 0.000 0.752 367 L CB -0.502 41.530 42.059 -0.045 0.000 0.896 367 L HN 0.397 nan 8.230 nan 0.000 0.433 368 Y N 0.947 121.136 120.300 -0.186 0.000 2.114 368 Y HA -0.259 4.290 4.550 -0.000 0.000 0.284 368 Y C 2.716 178.547 175.900 -0.114 0.000 1.143 368 Y CA 1.609 59.611 58.100 -0.163 0.000 1.135 368 Y CB -0.262 38.053 38.460 -0.242 0.000 0.980 368 Y HN -0.006 nan 8.280 nan 0.000 0.499 369 R N 0.060 120.443 120.500 -0.194 0.000 2.075 369 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 369 R C 2.250 178.416 176.300 -0.223 0.000 1.126 369 R CA 1.679 57.608 56.100 -0.285 0.000 0.963 369 R CB -0.305 29.913 30.300 -0.137 0.000 0.858 369 R HN 0.476 nan 8.270 nan 0.000 0.435 370 E N 0.736 120.852 120.200 -0.139 0.000 2.047 370 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 370 E C 2.045 178.581 176.600 -0.106 0.000 0.987 370 E CA 0.888 57.225 56.400 -0.106 0.000 0.799 370 E CB -0.037 29.619 29.700 -0.072 0.000 0.752 370 E HN 0.251 nan 8.360 nan 0.000 0.449 371 L N 0.938 122.098 121.223 -0.104 0.000 2.131 371 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 371 L C 2.426 179.242 176.870 -0.089 0.000 1.092 371 L CA 0.665 55.458 54.840 -0.078 0.000 0.759 371 L CB -0.257 41.775 42.059 -0.045 0.000 0.903 371 L HN 0.086 nan 8.230 nan 0.000 0.435 372 S N 0.283 115.880 115.700 -0.170 0.000 2.361 372 S HA -0.232 4.237 4.470 -0.000 0.000 0.214 372 S C 2.244 176.777 174.600 -0.112 0.000 1.034 372 S CA 1.207 59.301 58.200 -0.176 0.000 1.025 372 S CB -0.665 62.286 63.200 -0.414 0.000 0.996 372 S HN 0.493 nan 8.310 nan 0.000 0.422 373 A N 1.878 124.616 122.820 -0.137 0.000 1.971 373 A HA -0.211 4.109 4.320 -0.000 0.000 0.222 373 A C 1.820 179.370 177.584 -0.058 0.000 1.182 373 A CA 1.649 53.632 52.037 -0.090 0.000 0.649 373 A CB -0.508 18.437 19.000 -0.092 0.000 0.818 373 A HN 0.277 nan 8.150 nan 0.000 0.458 374 K N -0.662 119.704 120.400 -0.058 0.000 2.551 374 K HA 0.131 4.450 4.320 -0.000 0.000 0.192 374 K C 0.801 177.384 176.600 -0.028 0.000 1.027 374 K CA 0.648 56.910 56.287 -0.042 0.000 1.059 374 K CB -1.001 31.470 32.500 -0.048 0.000 0.831 374 K HN 0.901 nan 8.250 nan 0.000 0.508 375 G N 0.958 109.746 108.800 -0.020 0.000 2.502 375 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.273 375 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.273 375 G C -0.542 174.363 174.900 0.008 0.000 1.021 375 G CA -0.043 45.056 45.100 -0.002 0.000 1.333 375 G HN 0.102 nan 8.290 nan 0.000 0.508 376 V N 2.652 122.581 119.914 0.026 0.000 2.966 376 V HA 0.264 4.384 4.120 -0.000 0.000 0.288 376 V C -0.961 175.190 176.094 0.095 0.000 1.380 376 V CA -1.240 61.088 62.300 0.046 0.000 0.966 376 V CB 2.059 33.897 31.823 0.024 0.000 1.115 376 V HN 0.592 nan 8.190 nan 0.000 0.436 377 D N 3.404 123.882 120.400 0.130 0.000 2.346 377 D HA 0.313 4.953 4.640 -0.000 0.000 0.260 377 D C -0.169 176.329 176.300 0.329 0.000 1.252 377 D CA 0.476 54.617 54.000 0.236 0.000 0.895 377 D CB 1.808 42.711 40.800 0.172 0.000 1.097 377 D HN 0.315 nan 8.370 nan 0.000 0.489 378 V N 3.703 123.816 119.914 0.333 0.000 2.656 378 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 378 V C -1.455 174.656 176.094 0.028 0.000 1.051 378 V CA -0.913 61.511 62.300 0.207 0.000 0.893 378 V CB 2.047 33.959 31.823 0.149 0.000 0.999 378 V HN 0.359 nan 8.190 nan 0.000 0.426 379 L N 7.232 128.350 121.223 -0.175 0.000 2.356 379 L HA 0.623 4.963 4.340 -0.000 0.000 0.277 379 L C -1.590 175.238 176.870 -0.070 0.000 0.996 379 L CA -0.401 54.162 54.840 -0.461 0.000 0.822 379 L CB 1.688 43.171 42.059 -0.959 0.000 1.256 379 L HN 0.772 nan 8.230 nan 0.000 0.413 380 Y N 4.313 124.473 120.300 -0.233 0.000 2.369 380 Y HA 0.366 4.916 4.550 -0.000 0.000 0.337 380 Y C -0.323 175.457 175.900 -0.200 0.000 0.961 380 Y CA -1.245 56.726 58.100 -0.215 0.000 1.186 380 Y CB 0.718 38.934 38.460 -0.407 0.000 1.139 380 Y HN 0.703 nan 8.280 nan 0.000 0.494 381 D N 5.118 125.374 120.400 -0.240 0.000 2.455 381 D HA 0.016 4.655 4.640 -0.000 0.000 0.234 381 D C -0.150 175.732 176.300 -0.698 0.000 1.224 381 D CA 0.146 53.934 54.000 -0.354 0.000 0.999 381 D CB 0.062 40.765 40.800 -0.163 0.000 1.072 381 D HN 0.685 nan 8.370 nan 0.000 0.514 382 D N 1.029 120.867 120.400 -0.937 0.000 2.491 382 D HA -0.015 4.625 4.640 -0.000 0.000 0.228 382 D C 0.510 176.575 176.300 -0.391 0.000 1.183 382 D CA -0.443 53.013 54.000 -0.907 0.000 0.827 382 D CB -0.445 39.709 40.800 -1.076 0.000 0.989 382 D HN 0.214 nan 8.370 nan 0.000 0.494 383 T N -3.289 111.093 114.554 -0.286 0.000 2.828 383 T HA 0.059 4.409 4.350 -0.000 0.000 0.290 383 T C 0.838 175.459 174.700 -0.132 0.000 1.019 383 T CA -0.599 61.400 62.100 -0.168 0.000 1.031 383 T CB 1.380 70.173 68.868 -0.125 0.000 1.001 383 T HN -0.216 nan 8.240 nan 0.000 0.531 384 D N 0.522 120.867 120.400 -0.092 0.000 2.420 384 D HA -0.054 4.586 4.640 -0.000 0.000 0.233 384 D C 0.581 176.837 176.300 -0.073 0.000 1.017 384 D CA 0.515 54.473 54.000 -0.070 0.000 0.951 384 D CB 0.013 40.783 40.800 -0.050 0.000 0.877 384 D HN 0.404 nan 8.370 nan 0.000 0.528 385 Q N -0.038 119.706 119.800 -0.092 0.000 2.256 385 Q HA 0.352 4.692 4.340 -0.000 0.000 0.232 385 Q C 0.349 176.281 176.000 -0.114 0.000 0.965 385 Q CA -0.233 55.513 55.803 -0.095 0.000 0.908 385 Q CB 1.231 29.909 28.738 -0.101 0.000 1.209 385 Q HN 0.129 nan 8.270 nan 0.000 0.489 386 R N -0.437 119.994 120.500 -0.115 0.000 2.596 386 R HA 0.446 4.786 4.340 -0.000 0.000 0.267 386 R C 1.245 177.411 176.300 -0.224 0.000 1.026 386 R CA 0.046 56.065 56.100 -0.135 0.000 1.087 386 R CB 0.531 30.777 30.300 -0.090 0.000 1.132 386 R HN 0.768 nan 8.270 nan 0.000 0.531 387 A N 1.216 123.863 122.820 -0.289 0.000 1.892 387 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 387 A C 2.148 179.322 177.584 -0.684 0.000 1.188 387 A CA 2.234 53.905 52.037 -0.610 0.000 0.631 387 A CB -1.555 17.151 19.000 -0.490 0.000 0.822 387 A HN 0.929 nan 8.150 nan 0.000 0.447 388 G N -0.613 108.056 108.800 -0.219 0.000 2.529 388 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.219 388 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.219 388 G C 1.790 176.677 174.900 -0.022 0.000 1.177 388 G CA 1.951 47.056 45.100 0.008 0.000 0.773 388 G HN 0.942 nan 8.290 nan 0.000 0.573 389 A N 0.673 123.439 122.820 -0.089 0.000 1.873 389 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 389 A C 2.326 179.860 177.584 -0.084 0.000 1.186 389 A CA 1.967 53.965 52.037 -0.065 0.000 0.616 389 A CB -0.355 18.602 19.000 -0.071 0.000 0.823 389 A HN 0.391 nan 8.150 nan 0.000 0.442 390 K N -1.236 119.046 120.400 -0.196 0.000 2.147 390 K HA -0.106 4.213 4.320 -0.000 0.000 0.205 390 K C 1.649 178.190 176.600 -0.098 0.000 1.049 390 K CA 1.372 57.541 56.287 -0.196 0.000 0.936 390 K CB -0.366 31.954 32.500 -0.300 0.000 0.722 390 K HN 0.447 nan 8.250 nan 0.000 0.446 391 F N 1.284 121.198 119.950 -0.059 0.000 2.075 391 F HA -0.161 4.366 4.527 -0.001 0.000 0.297 391 F C 2.634 178.436 175.800 0.003 0.000 1.113 391 F CA 1.012 58.989 58.000 -0.038 0.000 1.218 391 F CB -1.202 37.770 39.000 -0.048 0.000 0.984 391 F HN 0.012 nan 8.300 nan 0.000 0.472 392 A N -0.427 122.507 122.820 0.189 0.000 1.877 392 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 392 A C 2.289 179.922 177.584 0.083 0.000 1.186 392 A CA 2.390 54.494 52.037 0.111 0.000 0.620 392 A CB -1.364 17.679 19.000 0.072 0.000 0.822 392 A HN 0.371 nan 8.150 nan 0.000 0.443 393 T N 0.404 114.996 114.554 0.065 0.000 2.652 393 T HA -0.070 4.279 4.350 -0.000 0.000 0.267 393 T C 2.210 176.965 174.700 0.091 0.000 1.039 393 T CA 1.863 63.999 62.100 0.059 0.000 1.153 393 T CB -0.550 68.338 68.868 0.032 0.000 0.863 393 T HN 0.609 nan 8.240 nan 0.000 0.428 394 A N 1.492 124.379 122.820 0.110 0.000 2.019 394 A HA -0.138 4.181 4.320 -0.000 0.000 0.219 394 A C 2.060 179.732 177.584 0.147 0.000 1.164 394 A CA 1.601 53.725 52.037 0.146 0.000 0.644 394 A CB -0.511 18.597 19.000 0.180 0.000 0.805 394 A HN 0.341 nan 8.150 nan 0.000 0.449 395 D N -0.726 119.750 120.400 0.128 0.000 2.149 395 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 395 D C 1.811 178.142 176.300 0.052 0.000 0.972 395 D CA 0.715 54.767 54.000 0.087 0.000 0.835 395 D CB -0.220 40.626 40.800 0.077 0.000 0.966 395 D HN 0.328 nan 8.370 nan 0.000 0.476 396 L N 1.691 122.949 121.223 0.058 0.000 1.937 396 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 396 L C 2.214 179.101 176.870 0.028 0.000 1.077 396 L CA 1.504 56.363 54.840 0.033 0.000 0.758 396 L CB -1.177 40.908 42.059 0.044 0.000 0.888 396 L HN 0.120 nan 8.230 nan 0.000 0.433 397 I N -1.769 118.861 120.570 0.099 0.000 2.953 397 I HA 0.059 4.228 4.170 -0.000 0.000 0.271 397 I C 1.324 177.563 176.117 0.204 0.000 1.286 397 I CA 0.778 62.193 61.300 0.191 0.000 1.449 397 I CB -1.455 36.712 38.000 0.278 0.000 1.086 397 I HN 0.516 nan 8.210 nan 0.000 0.483 398 G N 2.480 111.337 108.800 0.094 0.000 2.314 398 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.292 398 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.292 398 G C -0.010 175.058 174.900 0.279 0.000 1.059 398 G CA 0.119 45.239 45.100 0.033 0.000 0.982 398 G HN 0.402 nan 8.290 nan 0.000 0.505 399 I N -0.041 120.715 120.570 0.310 0.000 2.588 399 I HA 0.135 4.305 4.170 -0.000 0.000 0.283 399 I C -0.497 175.736 176.117 0.192 0.000 1.119 399 I CA -2.504 58.993 61.300 0.328 0.000 1.419 399 I CB 0.652 38.842 38.000 0.317 0.000 1.394 399 I HN -0.086 nan 8.210 nan 0.000 0.562 400 P HA -0.119 nan 4.420 nan 0.000 0.221 400 P C -0.870 176.157 177.300 -0.455 0.000 1.145 400 P CA 1.413 64.424 63.100 -0.150 0.000 0.795 400 P CB 0.147 31.800 31.700 -0.079 0.000 0.775 401 W N -0.839 120.532 121.300 0.118 0.000 3.097 401 W HA 0.421 5.080 4.660 -0.000 0.000 0.335 401 W C -0.515 176.069 176.519 0.108 0.000 1.114 401 W CA -0.598 56.800 57.345 0.089 0.000 1.231 401 W CB 1.249 30.753 29.460 0.074 0.000 1.388 401 W HN -0.332 nan 8.180 nan 0.000 0.485 402 Q N 2.901 122.888 119.800 0.313 0.000 2.274 402 Q HA 0.672 5.012 4.340 -0.000 0.000 0.260 402 Q C -0.714 175.427 176.000 0.236 0.000 0.974 402 Q CA -0.971 55.003 55.803 0.284 0.000 0.876 402 Q CB 2.593 31.533 28.738 0.336 0.000 1.297 402 Q HN 0.432 nan 8.270 nan 0.000 0.446 403 I N 2.310 123.045 120.570 0.274 0.000 2.382 403 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 403 I C -0.512 175.819 176.117 0.356 0.000 1.007 403 I CA -0.439 60.996 61.300 0.225 0.000 1.142 403 I CB 0.857 38.947 38.000 0.151 0.000 1.289 403 I HN 0.525 nan 8.210 nan 0.000 0.453 404 H N 5.842 125.010 119.070 0.162 0.000 2.872 404 H HA 0.327 4.883 4.556 -0.001 0.000 0.273 404 H C -0.613 174.790 175.328 0.125 0.000 1.205 404 H CA -0.748 55.410 56.048 0.183 0.000 1.342 404 H CB 1.012 30.919 29.762 0.242 0.000 1.469 404 H HN 0.235 nan 8.280 nan 0.000 0.487 405 V N 3.421 123.454 119.914 0.200 0.000 2.427 405 V HA 0.598 4.717 4.120 -0.000 0.000 0.286 405 V C 0.613 176.763 176.094 0.093 0.000 1.034 405 V CA -0.407 61.967 62.300 0.124 0.000 0.893 405 V CB 1.558 33.435 31.823 0.091 0.000 0.982 405 V HN 0.955 nan 8.190 nan 0.000 0.452 406 G N 4.815 113.662 108.800 0.079 0.000 2.623 406 G HA2 0.548 4.507 3.960 -0.000 0.000 0.290 406 G HA3 0.548 4.507 3.960 -0.000 0.000 0.290 406 G C -2.679 172.250 174.900 0.048 0.000 1.437 406 G CA -0.596 44.538 45.100 0.057 0.000 0.798 406 G HN 0.389 nan 8.290 nan 0.000 0.488 407 P HA 0.011 nan 4.420 nan 0.000 0.229 407 P C 1.451 178.770 177.300 0.032 0.000 1.160 407 P CA 0.376 63.494 63.100 0.030 0.000 0.777 407 P CB 0.515 32.228 31.700 0.022 0.000 0.814 408 R N 0.165 120.688 120.500 0.039 0.000 2.075 408 R HA -0.034 4.305 4.340 -0.000 0.000 0.230 408 R C 2.716 179.041 176.300 0.042 0.000 1.140 408 R CA 1.990 58.115 56.100 0.041 0.000 0.928 408 R CB -1.419 28.911 30.300 0.051 0.000 0.834 408 R HN 0.199 nan 8.270 nan 0.000 0.429 409 G N 0.429 109.261 108.800 0.054 0.000 2.422 409 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 409 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 409 G C 1.238 176.162 174.900 0.040 0.000 1.140 409 G CA 0.200 45.330 45.100 0.051 0.000 0.775 409 G HN 0.082 nan 8.290 nan 0.000 0.545 410 L N 1.162 122.408 121.223 0.039 0.000 2.217 410 L HA 0.256 4.595 4.340 -0.000 0.000 0.211 410 L C 3.094 179.977 176.870 0.022 0.000 1.107 410 L CA 1.315 56.172 54.840 0.029 0.000 0.783 410 L CB -0.636 41.440 42.059 0.029 0.000 0.919 410 L HN 0.250 nan 8.230 nan 0.000 0.442 411 A N -0.437 122.396 122.820 0.023 0.000 1.892 411 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 411 A C 1.927 179.521 177.584 0.016 0.000 1.188 411 A CA 1.986 54.034 52.037 0.018 0.000 0.631 411 A CB -0.595 18.416 19.000 0.019 0.000 0.822 411 A HN 0.581 nan 8.150 nan 0.000 0.447 412 E N -0.712 119.500 120.200 0.019 0.000 2.416 412 E HA 0.335 4.685 4.350 -0.000 0.000 0.189 412 E C 0.864 177.473 176.600 0.015 0.000 1.091 412 E CA 0.146 56.556 56.400 0.016 0.000 0.889 412 E CB -0.422 29.289 29.700 0.018 0.000 1.015 412 E HN 0.699 nan 8.360 nan 0.000 0.479 413 G N 2.010 110.819 108.800 0.015 0.000 2.390 413 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.299 413 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.299 413 G C -0.139 174.769 174.900 0.014 0.000 1.002 413 G CA 0.838 45.945 45.100 0.012 0.000 0.979 413 G HN 0.212 nan 8.290 nan 0.000 0.513 414 K N -1.582 118.830 120.400 0.021 0.000 2.443 414 K HA 0.792 5.112 4.320 -0.000 0.000 0.251 414 K C -0.046 176.576 176.600 0.037 0.000 0.972 414 K CA -0.561 55.741 56.287 0.024 0.000 0.833 414 K CB 3.019 35.533 32.500 0.023 0.000 1.317 414 K HN 0.602 nan 8.250 nan 0.000 0.441 415 V N -2.488 117.450 119.914 0.040 0.000 3.078 415 V HA 0.527 4.647 4.120 -0.000 0.000 0.311 415 V C -0.812 175.318 176.094 0.060 0.000 1.138 415 V CA -0.972 61.366 62.300 0.063 0.000 1.007 415 V CB 1.860 33.721 31.823 0.063 0.000 1.045 415 V HN 0.801 nan 8.190 nan 0.000 0.432 416 E N 0.973 121.225 120.200 0.087 0.000 2.277 416 E HA 0.633 4.983 4.350 -0.000 0.000 0.274 416 E C -1.645 174.943 176.600 -0.020 0.000 1.022 416 E CA -0.831 55.591 56.400 0.036 0.000 0.853 416 E CB 1.932 31.664 29.700 0.052 0.000 1.086 416 E HN 0.761 nan 8.360 nan 0.000 0.397 417 L N 3.787 124.985 121.223 -0.040 0.000 2.372 417 L HA 0.430 4.770 4.340 -0.000 0.000 0.274 417 L C -1.246 175.628 176.870 0.007 0.000 0.988 417 L CA -0.369 54.474 54.840 0.004 0.000 0.833 417 L CB 1.241 43.333 42.059 0.055 0.000 1.236 417 L HN 0.311 nan 8.230 nan 0.000 0.410 418 K N 4.386 124.764 120.400 -0.037 0.000 2.235 418 K HA 0.447 4.767 4.320 -0.000 0.000 0.266 418 K C -0.595 176.043 176.600 0.063 0.000 0.980 418 K CA -0.765 55.497 56.287 -0.041 0.000 0.849 418 K CB 1.159 33.550 32.500 -0.181 0.000 1.098 418 K HN 0.658 nan 8.250 nan 0.000 0.445 419 R N 3.405 123.879 120.500 -0.044 0.000 2.210 419 R HA 0.057 4.397 4.340 -0.000 0.000 0.338 419 R C 1.008 177.133 176.300 -0.292 0.000 1.062 419 R CA -0.222 55.637 56.100 -0.403 0.000 0.902 419 R CB 0.480 30.484 30.300 -0.492 0.000 1.050 419 R HN 0.593 nan 8.270 nan 0.000 0.461 420 R N 2.433 122.764 120.500 -0.282 0.000 2.105 420 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 420 R C 1.881 178.081 176.300 -0.167 0.000 1.135 420 R CA 2.230 58.239 56.100 -0.153 0.000 0.967 420 R CB -0.501 29.745 30.300 -0.090 0.000 0.861 420 R HN 0.712 nan 8.270 nan 0.000 0.442 421 S N -0.022 115.532 115.700 -0.244 0.000 2.399 421 S HA -0.230 4.240 4.470 -0.000 0.000 0.235 421 S C 0.902 175.421 174.600 -0.136 0.000 1.063 421 S CA 2.124 60.210 58.200 -0.190 0.000 1.070 421 S CB -0.274 62.783 63.200 -0.238 0.000 0.904 421 S HN 0.741 nan 8.310 nan 0.000 0.456 422 D N -3.343 116.977 120.400 -0.134 0.000 2.412 422 D HA 0.241 4.880 4.640 -0.000 0.000 0.326 422 D C 1.164 177.417 176.300 -0.079 0.000 1.209 422 D CA 0.820 54.764 54.000 -0.093 0.000 0.876 422 D CB -0.439 40.313 40.800 -0.079 0.000 1.344 422 D HN 0.700 nan 8.370 nan 0.000 0.503 423 G N 0.549 109.296 108.800 -0.088 0.000 2.195 423 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.246 423 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.246 423 G C 0.662 175.527 174.900 -0.058 0.000 0.984 423 G CA 0.260 45.317 45.100 -0.070 0.000 0.633 423 G HN 1.011 nan 8.290 nan 0.000 0.525 424 A N 0.454 123.244 122.820 -0.051 0.000 2.580 424 A HA 0.527 4.846 4.320 -0.000 0.000 0.244 424 A C 0.886 178.464 177.584 -0.010 0.000 1.045 424 A CA 1.161 53.185 52.037 -0.021 0.000 0.761 424 A CB 0.047 19.046 19.000 -0.003 0.000 0.962 424 A HN 0.667 nan 8.150 nan 0.000 0.512 425 R N 0.748 121.242 120.500 -0.010 0.000 2.875 425 R HA 0.801 5.141 4.340 -0.000 0.000 0.251 425 R C -0.611 175.694 176.300 0.009 0.000 1.123 425 R CA -0.642 55.448 56.100 -0.017 0.000 1.064 425 R CB 1.457 31.736 30.300 -0.036 0.000 1.205 425 R HN 0.857 nan 8.270 nan 0.000 0.503 426 E N 0.404 120.607 120.200 0.006 0.000 3.287 426 E HA 0.064 4.414 4.350 -0.000 0.000 0.355 426 E C -1.728 174.881 176.600 0.015 0.000 1.027 426 E CA -0.359 56.052 56.400 0.018 0.000 0.840 426 E CB 1.030 30.752 29.700 0.035 0.000 1.273 426 E HN 0.490 nan 8.360 nan 0.000 0.458 427 N N 3.788 122.498 118.700 0.017 0.000 2.455 427 N HA 0.483 5.223 4.740 -0.000 0.000 0.280 427 N C -0.886 174.633 175.510 0.015 0.000 1.055 427 N CA -0.041 53.022 53.050 0.021 0.000 0.961 427 N CB 1.001 39.502 38.487 0.025 0.000 1.121 427 N HN 0.297 nan 8.380 nan 0.000 0.476 428 L N -0.837 120.394 121.223 0.013 0.000 2.540 428 L HA 0.666 5.006 4.340 -0.000 0.000 0.256 428 L C -0.105 176.768 176.870 0.005 0.000 1.001 428 L CA -1.362 53.482 54.840 0.005 0.000 0.843 428 L CB 0.314 42.371 42.059 -0.003 0.000 1.436 428 L HN 0.379 nan 8.230 nan 0.000 0.410 429 A N 0.573 123.393 122.820 0.001 0.000 2.547 429 A HA 0.277 4.596 4.320 -0.000 0.000 0.233 429 A C 1.107 178.689 177.584 -0.003 0.000 1.067 429 A CA 0.301 52.338 52.037 0.000 0.000 0.763 429 A CB -0.104 18.894 19.000 -0.003 0.000 1.007 429 A HN 1.048 nan 8.150 nan 0.000 0.506 430 L N 1.762 122.985 121.223 -0.001 0.000 2.349 430 L HA -0.087 4.252 4.340 -0.000 0.000 0.220 430 L C 2.235 179.096 176.870 -0.014 0.000 1.130 430 L CA 2.514 57.351 54.840 -0.005 0.000 0.791 430 L CB -0.715 41.342 42.059 -0.003 0.000 0.918 430 L HN 0.790 nan 8.230 nan 0.000 0.444 431 A N -0.075 122.736 122.820 -0.015 0.000 1.864 431 A HA -0.072 4.248 4.320 -0.000 0.000 0.213 431 A C 1.592 179.160 177.584 -0.027 0.000 1.266 431 A CA 0.758 52.783 52.037 -0.020 0.000 0.612 431 A CB -0.870 18.120 19.000 -0.017 0.000 0.940 431 A HN 0.549 nan 8.150 nan 0.000 0.463 432 D N 0.308 120.694 120.400 -0.025 0.000 2.389 432 D HA -0.027 4.613 4.640 -0.000 0.000 0.250 432 D C 1.085 177.359 176.300 -0.043 0.000 1.136 432 D CA 0.795 54.776 54.000 -0.031 0.000 0.945 432 D CB -0.364 40.422 40.800 -0.024 0.000 0.890 432 D HN 0.161 nan 8.370 nan 0.000 0.525 433 V N -0.434 119.453 119.914 -0.045 0.000 2.326 433 V HA -0.172 3.948 4.120 -0.000 0.000 0.238 433 V C 2.163 178.205 176.094 -0.086 0.000 1.038 433 V CA 0.881 63.145 62.300 -0.061 0.000 1.032 433 V CB -0.113 31.686 31.823 -0.040 0.000 0.675 433 V HN 0.168 nan 8.190 nan 0.000 0.467 434 V N 1.317 121.188 119.914 -0.071 0.000 2.233 434 V HA -0.350 3.770 4.120 -0.000 0.000 0.252 434 V C 2.890 178.931 176.094 -0.087 0.000 1.063 434 V CA 2.731 64.985 62.300 -0.077 0.000 1.032 434 V CB -1.518 30.269 31.823 -0.059 0.000 0.645 434 V HN 0.688 nan 8.190 nan 0.000 0.446 435 A N -0.816 121.961 122.820 -0.071 0.000 2.076 435 A HA -0.263 4.056 4.320 -0.000 0.000 0.220 435 A C 2.357 179.890 177.584 -0.086 0.000 1.160 435 A CA 1.971 53.968 52.037 -0.067 0.000 0.653 435 A CB -0.629 18.341 19.000 -0.050 0.000 0.801 435 A HN 0.516 nan 8.150 nan 0.000 0.455 436 R N -0.903 119.530 120.500 -0.112 0.000 2.310 436 R HA 0.256 4.596 4.340 -0.000 0.000 0.202 436 R C 0.814 176.972 176.300 -0.236 0.000 0.933 436 R CA 0.300 56.311 56.100 -0.148 0.000 1.054 436 R CB -0.079 30.135 30.300 -0.144 0.000 0.985 436 R HN 0.539 nan 8.270 nan 0.000 0.489 437 L N -0.508 120.576 121.223 -0.232 0.000 2.701 437 L HA 0.174 4.514 4.340 -0.000 0.000 0.238 437 L C 0.766 177.536 176.870 -0.165 0.000 1.106 437 L CA -0.022 54.643 54.840 -0.292 0.000 0.898 437 L CB 1.020 42.891 42.059 -0.314 0.000 1.188 437 L HN 0.095 nan 8.230 nan 0.000 0.508 438 T N 0.000 114.485 114.554 -0.115 0.000 3.816 438 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 438 T CA 0.000 62.058 62.100 -0.071 0.000 1.349 438 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 438 T HN 0.000 nan 8.240 nan 0.000 0.658