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 3a5w_1_D DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRCLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.232 177.300 -0.113 0.000 1.155 2 P CA 0.000 63.041 63.100 -0.098 0.000 0.800 2 P CB 0.000 31.655 31.700 -0.075 0.000 0.726 3 G N -0.860 107.859 108.800 -0.134 0.000 2.646 3 G HA2 0.562 4.522 3.960 -0.001 0.000 0.291 3 G HA3 0.562 4.522 3.960 -0.001 0.000 0.291 3 G C -1.593 173.247 174.900 -0.100 0.000 1.445 3 G CA -0.164 44.861 45.100 -0.126 0.000 0.814 3 G HN 0.489 nan 8.290 nan 0.000 0.495 4 S N -1.219 114.447 115.700 -0.057 0.000 2.681 4 S HA 0.892 5.361 4.470 -0.001 0.000 0.299 4 S C -0.239 174.367 174.600 0.010 0.000 1.113 4 S CA -0.480 57.705 58.200 -0.026 0.000 1.013 4 S CB 0.829 64.019 63.200 -0.017 0.000 1.076 4 S HN 1.237 nan 8.310 nan 0.000 0.534 5 I N -0.280 120.312 120.570 0.038 0.000 3.093 5 I HA 0.639 4.809 4.170 -0.001 0.000 0.308 5 I C -2.762 173.420 176.117 0.108 0.000 1.303 5 I CA -2.289 59.079 61.300 0.113 0.000 0.975 5 I CB 1.656 39.749 38.000 0.154 0.000 1.286 5 I HN 0.436 nan 8.210 nan 0.000 0.459 6 P HA 0.409 nan 4.420 nan 0.000 0.274 6 P C -1.197 176.195 177.300 0.153 0.000 1.260 6 P CA -0.199 62.977 63.100 0.127 0.000 0.793 6 P CB 0.929 32.705 31.700 0.126 0.000 1.048 7 L N -0.260 121.029 121.223 0.110 0.000 2.333 7 L HA 0.470 4.809 4.340 -0.001 0.000 0.263 7 L C 0.626 177.550 176.870 0.091 0.000 1.014 7 L CA -1.411 53.485 54.840 0.094 0.000 0.820 7 L CB 1.427 43.520 42.059 0.055 0.000 1.352 7 L HN 0.251 nan 8.230 nan 0.000 0.421 8 I N 1.623 122.238 120.570 0.075 0.000 2.775 8 I HA 0.032 4.201 4.170 -0.001 0.000 0.290 8 I C 1.334 177.473 176.117 0.037 0.000 1.203 8 I CA 1.488 62.820 61.300 0.054 0.000 1.433 8 I CB 0.277 38.300 38.000 0.040 0.000 1.354 8 I HN 0.964 nan 8.210 nan 0.000 0.579 9 G N 3.934 112.748 108.800 0.024 0.000 2.217 9 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.246 9 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.246 9 G C 0.151 175.060 174.900 0.016 0.000 0.990 9 G CA -0.304 44.803 45.100 0.012 0.000 0.627 9 G HN 0.637 nan 8.290 nan 0.000 0.522 10 E N 0.583 120.803 120.200 0.032 0.000 2.313 10 E HA 0.430 4.779 4.350 -0.001 0.000 0.272 10 E C 0.680 177.306 176.600 0.043 0.000 1.038 10 E CA -0.821 55.599 56.400 0.034 0.000 0.863 10 E CB 0.642 30.365 29.700 0.038 0.000 1.060 10 E HN 0.191 nan 8.360 nan 0.000 0.402 11 R N 2.624 123.146 120.500 0.037 0.000 2.522 11 R HA 0.003 4.343 4.340 -0.001 0.000 0.284 11 R C -0.393 175.963 176.300 0.094 0.000 1.032 11 R CA -0.061 56.076 56.100 0.062 0.000 1.049 11 R CB 0.172 30.500 30.300 0.047 0.000 0.956 11 R HN 0.434 nan 8.270 nan 0.000 0.422 12 F N 7.128 127.082 119.950 0.007 0.000 2.612 12 F HA 0.023 4.549 4.527 -0.000 0.000 0.389 12 F C -1.493 174.319 175.800 0.021 0.000 1.055 12 F CA -1.221 56.788 58.000 0.015 0.000 1.232 12 F CB 0.346 39.383 39.000 0.061 0.000 1.044 12 F HN 0.446 nan 8.300 nan 0.000 0.560 13 P HA -0.054 nan 4.420 nan 0.000 0.265 13 P C -0.763 176.447 177.300 -0.150 0.000 1.193 13 P CA 0.160 63.086 63.100 -0.289 0.000 0.765 13 P CB 0.468 31.951 31.700 -0.362 0.000 0.823 14 E N 2.843 123.023 120.200 -0.033 0.000 2.354 14 E HA 0.422 4.771 4.350 -0.001 0.000 0.269 14 E C -0.114 176.492 176.600 0.009 0.000 1.036 14 E CA -0.253 56.168 56.400 0.036 0.000 0.876 14 E CB 0.322 30.042 29.700 0.033 0.000 1.009 14 E HN 0.438 nan 8.360 nan 0.000 0.416 15 M N 0.829 120.454 119.600 0.042 0.000 2.484 15 M HA 0.357 4.837 4.480 -0.001 0.000 0.292 15 M C -1.422 174.897 176.300 0.031 0.000 1.123 15 M CA -0.807 54.505 55.300 0.020 0.000 0.910 15 M CB 1.544 34.145 32.600 0.001 0.000 1.782 15 M HN 0.228 nan 8.290 nan 0.000 0.512 16 E N 1.945 122.151 120.200 0.010 0.000 2.216 16 E HA 0.742 5.092 4.350 -0.001 0.000 0.279 16 E C -1.275 175.321 176.600 -0.007 0.000 0.997 16 E CA -0.854 55.545 56.400 -0.001 0.000 0.817 16 E CB 2.131 31.828 29.700 -0.006 0.000 1.096 16 E HN 0.663 nan 8.360 nan 0.000 0.393 17 V N 0.372 120.273 119.914 -0.021 0.000 3.049 17 V HA 0.592 4.711 4.120 -0.001 0.000 0.309 17 V C -0.594 175.473 176.094 -0.044 0.000 1.148 17 V CA -0.747 61.537 62.300 -0.025 0.000 0.990 17 V CB 1.974 33.789 31.823 -0.015 0.000 1.039 17 V HN 0.573 nan 8.190 nan 0.000 0.430 18 T N 3.404 117.935 114.554 -0.037 0.000 2.795 18 T HA 0.768 5.118 4.350 -0.001 0.000 0.282 18 T C 0.143 174.821 174.700 -0.037 0.000 0.980 18 T CA 0.223 62.297 62.100 -0.044 0.000 1.012 18 T CB 1.266 70.105 68.868 -0.049 0.000 0.936 18 T HN 1.356 nan 8.240 nan 0.000 0.457 19 T N -1.324 113.208 114.554 -0.037 0.000 2.864 19 T HA 0.409 4.759 4.350 -0.001 0.000 0.289 19 T C 0.094 174.799 174.700 0.008 0.000 1.082 19 T CA -0.866 61.225 62.100 -0.015 0.000 1.009 19 T CB 1.552 70.380 68.868 -0.066 0.000 1.234 19 T HN 0.425 nan 8.240 nan 0.000 0.526 20 D N -1.135 119.292 120.400 0.044 0.000 2.324 20 D HA 0.021 4.661 4.640 -0.001 0.000 0.235 20 D C 0.868 177.300 176.300 0.221 0.000 1.095 20 D CA 0.402 54.455 54.000 0.089 0.000 0.871 20 D CB -0.517 40.351 40.800 0.112 0.000 0.906 20 D HN 0.826 nan 8.370 nan 0.000 0.522 21 H N -1.118 117.935 119.070 -0.029 0.000 3.241 21 H HA 0.424 4.979 4.556 -0.001 0.000 0.260 21 H C 0.828 176.131 175.328 -0.041 0.000 1.084 21 H CA -0.074 55.957 56.048 -0.029 0.000 1.203 21 H CB 1.526 31.272 29.762 -0.027 0.000 1.524 21 H HN 0.285 nan 8.280 nan 0.000 0.521 22 G N 0.617 109.452 108.800 0.059 0.000 2.361 22 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.331 22 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.331 22 G C -1.568 173.309 174.900 -0.038 0.000 1.324 22 G CA -0.816 44.285 45.100 0.000 0.000 0.984 22 G HN 0.018 nan 8.290 nan 0.000 0.586 23 V N 1.280 121.166 119.914 -0.047 0.000 2.465 23 V HA 0.671 4.791 4.120 -0.001 0.000 0.279 23 V C 0.891 176.926 176.094 -0.098 0.000 1.045 23 V CA -0.047 62.217 62.300 -0.060 0.000 0.938 23 V CB 0.835 32.638 31.823 -0.035 0.000 0.986 23 V HN 0.958 nan 8.190 nan 0.000 0.467 24 I N 1.312 121.802 120.570 -0.134 0.000 2.828 24 I HA 0.674 4.843 4.170 -0.001 0.000 0.302 24 I C -0.624 175.437 176.117 -0.094 0.000 1.101 24 I CA -1.217 59.975 61.300 -0.180 0.000 1.031 24 I CB 2.201 39.922 38.000 -0.465 0.000 1.231 24 I HN 0.457 nan 8.210 nan 0.000 0.427 25 K N 4.117 124.489 120.400 -0.046 0.000 2.205 25 K HA 0.636 4.956 4.320 -0.001 0.000 0.279 25 K C -1.416 175.187 176.600 0.005 0.000 1.027 25 K CA -0.472 55.812 56.287 -0.006 0.000 0.932 25 K CB 1.121 33.631 32.500 0.017 0.000 1.032 25 K HN 0.637 nan 8.250 nan 0.000 0.466 26 L N 6.376 127.633 121.223 0.056 0.000 2.346 26 L HA 0.432 4.772 4.340 -0.001 0.000 0.274 26 L C -1.581 175.446 176.870 0.261 0.000 1.007 26 L CA -2.065 52.850 54.840 0.125 0.000 0.818 26 L CB 2.156 44.330 42.059 0.191 0.000 1.284 26 L HN 0.658 nan 8.230 nan 0.000 0.424 27 P HA 0.001 nan 4.420 nan 0.000 0.249 27 P C 0.268 177.671 177.300 0.172 0.000 1.229 27 P CA 0.356 63.625 63.100 0.282 0.000 0.788 27 P CB 0.399 32.355 31.700 0.426 0.000 1.072 28 D N -0.078 120.389 120.400 0.112 0.000 2.149 28 D HA -0.233 4.407 4.640 -0.001 0.000 0.194 28 D C 1.882 178.176 176.300 -0.010 0.000 1.001 28 D CA 1.392 55.424 54.000 0.054 0.000 0.849 28 D CB -1.167 39.656 40.800 0.038 0.000 0.939 28 D HN 0.337 nan 8.370 nan 0.000 0.449 29 H N -1.354 117.618 119.070 -0.163 0.000 2.426 29 H HA -0.186 4.370 4.556 -0.001 0.000 0.298 29 H C 1.283 176.354 175.328 -0.429 0.000 1.107 29 H CA 1.724 57.570 56.048 -0.337 0.000 1.298 29 H CB -0.051 29.395 29.762 -0.527 0.000 1.377 29 H HN 0.316 nan 8.280 nan 0.000 0.519 30 Y N -2.045 118.220 120.300 -0.058 0.000 2.396 30 Y HA 0.025 4.575 4.550 -0.001 0.000 0.292 30 Y C 2.599 178.518 175.900 0.031 0.000 1.128 30 Y CA 0.568 58.658 58.100 -0.017 0.000 1.194 30 Y CB -0.295 38.214 38.460 0.081 0.000 1.124 30 Y HN -0.009 nan 8.280 nan 0.000 0.543 31 V N -0.083 119.939 119.914 0.180 0.000 2.220 31 V HA -0.370 3.750 4.120 -0.001 0.000 0.250 31 V C 2.187 178.313 176.094 0.053 0.000 1.056 31 V CA 2.480 64.846 62.300 0.109 0.000 1.016 31 V CB -1.094 30.785 31.823 0.092 0.000 0.639 31 V HN 0.400 nan 8.190 nan 0.000 0.446 32 S N -0.659 115.043 115.700 0.004 0.000 2.441 32 S HA -0.301 4.169 4.470 -0.001 0.000 0.242 32 S C 1.646 176.222 174.600 -0.041 0.000 1.018 32 S CA 1.606 59.787 58.200 -0.032 0.000 0.988 32 S CB -0.405 62.751 63.200 -0.074 0.000 0.778 32 S HN 0.749 nan 8.310 nan 0.000 0.498 33 Q N -0.097 119.681 119.800 -0.036 0.000 2.280 33 Q HA 0.304 4.644 4.340 -0.001 0.000 0.201 33 Q C 1.058 177.095 176.000 0.062 0.000 0.890 33 Q CA 0.151 55.950 55.803 -0.007 0.000 0.947 33 Q CB 0.377 29.102 28.738 -0.021 0.000 1.081 33 Q HN 0.543 nan 8.270 nan 0.000 0.502 34 G N 2.237 111.085 108.800 0.079 0.000 2.323 34 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.292 34 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.292 34 G C -0.372 174.641 174.900 0.188 0.000 1.040 34 G CA 0.388 45.557 45.100 0.115 0.000 0.942 34 G HN 0.174 nan 8.290 nan 0.000 0.506 35 K N -1.077 119.463 120.400 0.232 0.000 2.316 35 K HA 0.432 4.751 4.320 -0.001 0.000 0.251 35 K C -0.205 176.610 176.600 0.359 0.000 0.934 35 K CA -1.022 55.460 56.287 0.325 0.000 0.802 35 K CB 1.524 34.220 32.500 0.326 0.000 1.171 35 K HN 0.106 nan 8.250 nan 0.000 0.426 36 W N 2.814 124.170 121.300 0.095 0.000 2.112 36 W HA 0.169 4.829 4.660 -0.001 0.000 0.349 36 W C 0.384 176.912 176.519 0.014 0.000 1.289 36 W CA 0.242 57.599 57.345 0.019 0.000 1.256 36 W CB 0.035 29.485 29.460 -0.018 0.000 1.148 36 W HN 0.477 nan 8.180 nan 0.000 0.590 37 F N -1.080 118.821 119.950 -0.080 0.000 2.645 37 F HA 0.751 5.278 4.527 -0.001 0.000 0.310 37 F C -1.489 174.195 175.800 -0.193 0.000 1.102 37 F CA -1.799 56.019 58.000 -0.304 0.000 0.952 37 F CB 0.700 39.154 39.000 -0.911 0.000 1.326 37 F HN -0.073 nan 8.300 nan 0.000 0.456 38 V N 4.174 124.027 119.914 -0.101 0.000 2.350 38 V HA 0.340 4.459 4.120 -0.001 0.000 0.285 38 V C -0.758 175.329 176.094 -0.011 0.000 1.014 38 V CA -0.627 61.615 62.300 -0.096 0.000 0.831 38 V CB 1.245 32.983 31.823 -0.142 0.000 1.000 38 V HN 0.748 nan 8.190 nan 0.000 0.433 39 L N 7.905 129.170 121.223 0.070 0.000 2.275 39 L HA 0.676 5.015 4.340 -0.001 0.000 0.288 39 L C -0.748 176.217 176.870 0.159 0.000 1.046 39 L CA 0.028 54.919 54.840 0.086 0.000 0.805 39 L CB 0.825 42.964 42.059 0.133 0.000 1.193 39 L HN 0.644 nan 8.230 nan 0.000 0.426 40 F N 2.560 122.441 119.950 -0.114 0.000 2.576 40 F HA 0.803 5.329 4.527 -0.001 0.000 0.313 40 F C -0.369 175.455 175.800 0.040 0.000 1.078 40 F CA -0.774 57.171 58.000 -0.092 0.000 0.921 40 F CB 1.703 40.507 39.000 -0.327 0.000 1.232 40 F HN 0.525 nan 8.300 nan 0.000 0.459 41 S N 1.264 117.055 115.700 0.153 0.000 2.599 41 S HA 0.785 5.255 4.470 -0.001 0.000 0.294 41 S C -1.588 173.177 174.600 0.276 0.000 1.094 41 S CA -0.482 57.795 58.200 0.128 0.000 0.931 41 S CB 1.859 65.141 63.200 0.137 0.000 1.093 41 S HN 1.317 nan 8.310 nan 0.000 0.488 42 H N -0.552 118.605 119.070 0.146 0.000 3.085 42 H HA 0.434 4.989 4.556 -0.001 0.000 0.356 42 H C -3.097 172.279 175.328 0.080 0.000 1.178 42 H CA -1.607 54.542 56.048 0.170 0.000 1.214 42 H CB 0.850 30.806 29.762 0.322 0.000 1.881 42 H HN 0.399 nan 8.280 nan 0.000 0.538 43 P HA 0.002 nan 4.420 nan 0.000 0.216 43 P C 0.139 177.331 177.300 -0.181 0.000 1.150 43 P CA 2.007 65.011 63.100 -0.159 0.000 0.837 43 P CB 0.355 31.715 31.700 -0.566 0.000 0.786 44 A N -1.348 121.371 122.820 -0.167 0.000 2.577 44 A HA 0.424 4.744 4.320 -0.001 0.000 0.297 44 A C -1.283 176.115 177.584 -0.310 0.000 1.060 44 A CA -0.665 51.260 52.037 -0.188 0.000 0.697 44 A CB 0.561 19.462 19.000 -0.164 0.000 1.281 44 A HN -0.198 nan 8.150 nan 0.000 0.402 45 D N 0.100 120.246 120.400 -0.423 0.000 2.361 45 D HA 0.464 5.104 4.640 -0.001 0.000 0.239 45 D C 0.363 175.981 176.300 -1.136 0.000 1.200 45 D CA 0.577 53.903 54.000 -1.122 0.000 0.915 45 D CB -0.162 40.307 40.800 -0.551 0.000 1.170 45 D HN 0.544 nan 8.370 nan 0.000 0.444 46 F N -1.581 117.242 119.950 -1.879 0.000 3.067 46 F HA -0.259 4.267 4.527 -0.001 0.000 0.279 46 F C 0.575 175.985 175.800 -0.649 0.000 0.945 46 F CA 0.590 57.947 58.000 -1.071 0.000 0.948 46 F CB -1.888 36.724 39.000 -0.646 0.000 0.898 46 F HN 0.235 nan 8.300 nan 0.000 0.746 47 T N -3.366 110.894 114.554 -0.489 0.000 2.907 47 T HA 0.605 4.955 4.350 -0.001 0.000 0.292 47 T C -1.656 173.014 174.700 -0.050 0.000 1.043 47 T CA -1.643 60.336 62.100 -0.202 0.000 1.003 47 T CB 2.911 71.682 68.868 -0.162 0.000 1.084 47 T HN -0.226 nan 8.240 nan 0.000 0.483 48 P HA 0.016 nan 4.420 nan 0.000 0.215 48 P C 1.744 179.108 177.300 0.108 0.000 1.157 48 P CA 0.496 63.629 63.100 0.056 0.000 0.856 48 P CB -0.201 31.518 31.700 0.032 0.000 0.786 49 V N 0.251 120.221 119.914 0.094 0.000 2.407 49 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 49 V C 2.734 178.939 176.094 0.186 0.000 1.055 49 V CA 2.018 64.388 62.300 0.118 0.000 1.049 49 V CB -1.580 30.302 31.823 0.099 0.000 0.662 49 V HN 0.162 nan 8.190 nan 0.000 0.455 50 C N -0.396 119.041 119.300 0.229 0.000 2.435 50 C HA -0.111 4.348 4.460 -0.001 0.000 0.279 50 C C 2.920 178.178 174.990 0.446 0.000 1.321 50 C CA 1.353 60.588 59.018 0.361 0.000 1.752 50 C CB -1.305 26.653 27.740 0.364 0.000 1.959 50 C HN 0.605 nan 8.230 nan 0.000 0.500 51 T N 1.271 116.069 114.554 0.408 0.000 2.812 51 T HA -0.153 4.196 4.350 -0.001 0.000 0.264 51 T C 2.039 176.887 174.700 0.246 0.000 1.042 51 T CA 2.153 64.459 62.100 0.342 0.000 1.140 51 T CB -0.631 68.450 68.868 0.355 0.000 0.870 51 T HN 0.817 nan 8.240 nan 0.000 0.445 52 T N 1.339 116.019 114.554 0.209 0.000 2.699 52 T HA -0.173 4.177 4.350 -0.001 0.000 0.268 52 T C 1.738 176.529 174.700 0.152 0.000 1.036 52 T CA 1.494 63.686 62.100 0.153 0.000 1.147 52 T CB -0.459 68.473 68.868 0.108 0.000 0.862 52 T HN 0.481 nan 8.240 nan 0.000 0.446 53 E N 0.117 120.441 120.200 0.205 0.000 2.072 53 E HA 0.021 4.371 4.350 -0.001 0.000 0.191 53 E C 1.889 178.631 176.600 0.236 0.000 0.985 53 E CA 0.978 57.484 56.400 0.178 0.000 0.801 53 E CB -0.284 29.555 29.700 0.231 0.000 0.750 53 E HN 0.501 nan 8.360 nan 0.000 0.452 54 F N 0.551 120.595 119.950 0.156 0.000 2.102 54 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 54 F C 2.323 178.219 175.800 0.161 0.000 1.105 54 F CA 0.822 58.928 58.000 0.176 0.000 1.239 54 F CB -0.641 38.264 39.000 -0.158 0.000 0.991 54 F HN -0.125 nan 8.300 nan 0.000 0.474 55 V N -1.179 118.875 119.914 0.233 0.000 2.343 55 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 55 V C 2.552 178.714 176.094 0.113 0.000 1.051 55 V CA 2.128 64.514 62.300 0.143 0.000 1.036 55 V CB -0.847 31.048 31.823 0.120 0.000 0.654 55 V HN 0.427 nan 8.190 nan 0.000 0.451 56 S N -0.959 114.782 115.700 0.068 0.000 2.383 56 S HA -0.158 4.311 4.470 -0.001 0.000 0.227 56 S C 1.879 176.448 174.600 -0.051 0.000 1.026 56 S CA 1.578 59.758 58.200 -0.034 0.000 0.981 56 S CB -0.398 62.721 63.200 -0.136 0.000 0.818 56 S HN 0.522 nan 8.310 nan 0.000 0.472 57 F N 1.738 121.627 119.950 -0.101 0.000 2.146 57 F HA 0.081 4.608 4.527 -0.001 0.000 0.298 57 F C 2.636 178.501 175.800 0.109 0.000 1.096 57 F CA 0.898 58.809 58.000 -0.148 0.000 1.275 57 F CB -0.640 38.004 39.000 -0.594 0.000 1.008 57 F HN 0.284 nan 8.300 nan 0.000 0.480 58 A N 0.267 123.329 122.820 0.402 0.000 1.892 58 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 58 A C 2.284 180.018 177.584 0.250 0.000 1.188 58 A CA 1.562 53.794 52.037 0.324 0.000 0.631 58 A CB -0.561 18.527 19.000 0.147 0.000 0.822 58 A HN 0.165 nan 8.150 nan 0.000 0.447 59 R N -0.510 120.092 120.500 0.170 0.000 2.120 59 R HA -0.045 4.295 4.340 -0.001 0.000 0.234 59 R C 1.673 178.055 176.300 0.136 0.000 1.123 59 R CA 1.389 57.564 56.100 0.125 0.000 0.975 59 R CB -0.457 29.884 30.300 0.069 0.000 0.866 59 R HN 0.560 nan 8.270 nan 0.000 0.446 60 R N -0.708 119.889 120.500 0.162 0.000 2.359 60 R HA 0.037 4.377 4.340 -0.001 0.000 0.231 60 R C 1.303 177.783 176.300 0.301 0.000 0.913 60 R CA -0.187 55.992 56.100 0.131 0.000 1.075 60 R CB -0.041 30.279 30.300 0.033 0.000 1.087 60 R HN 0.147 nan 8.270 nan 0.000 0.515 61 Y N 2.293 122.734 120.300 0.236 0.000 2.207 61 Y HA -0.286 4.264 4.550 -0.001 0.000 0.287 61 Y C 2.008 178.035 175.900 0.212 0.000 1.156 61 Y CA 2.183 60.448 58.100 0.274 0.000 1.182 61 Y CB 0.167 38.774 38.460 0.245 0.000 0.979 61 Y HN 0.197 nan 8.280 nan 0.000 0.521 62 E N -1.480 118.783 120.200 0.105 0.000 2.170 62 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 62 E C 1.558 178.131 176.600 -0.045 0.000 0.981 62 E CA 1.124 57.511 56.400 -0.022 0.000 0.830 62 E CB -0.381 29.349 29.700 0.050 0.000 0.775 62 E HN 0.272 nan 8.360 nan 0.000 0.470 63 D N 0.788 121.166 120.400 -0.035 0.000 2.116 63 D HA -0.186 4.454 4.640 -0.001 0.000 0.193 63 D C 1.524 177.694 176.300 -0.216 0.000 0.998 63 D CA 1.168 55.093 54.000 -0.124 0.000 0.836 63 D CB -0.387 40.291 40.800 -0.204 0.000 0.951 63 D HN 0.264 nan 8.370 nan 0.000 0.449 64 F N 0.942 120.799 119.950 -0.156 0.000 2.171 64 F HA -0.123 4.404 4.527 -0.001 0.000 0.300 64 F C 2.688 178.382 175.800 -0.177 0.000 1.090 64 F CA 0.939 58.836 58.000 -0.172 0.000 1.293 64 F CB -0.229 38.680 39.000 -0.153 0.000 1.013 64 F HN -0.039 nan 8.300 nan 0.000 0.486 65 Q N -0.131 119.621 119.800 -0.079 0.000 2.119 65 Q HA -0.144 4.195 4.340 -0.001 0.000 0.201 65 Q C 2.277 178.246 176.000 -0.052 0.000 0.972 65 Q CA 0.984 56.719 55.803 -0.113 0.000 0.847 65 Q CB -0.196 28.424 28.738 -0.197 0.000 0.903 65 Q HN 0.402 nan 8.270 nan 0.000 0.433 66 R N 0.192 120.662 120.500 -0.050 0.000 2.159 66 R HA -0.106 4.233 4.340 -0.001 0.000 0.237 66 R C 1.829 178.103 176.300 -0.043 0.000 1.131 66 R CA 0.929 57.008 56.100 -0.035 0.000 0.982 66 R CB -0.078 30.204 30.300 -0.029 0.000 0.868 66 R HN 0.250 nan 8.270 nan 0.000 0.453 67 L N -0.972 120.214 121.223 -0.061 0.000 2.585 67 L HA 0.234 4.574 4.340 -0.001 0.000 0.226 67 L C 0.805 177.609 176.870 -0.109 0.000 1.113 67 L CA 0.147 54.924 54.840 -0.104 0.000 0.876 67 L CB 0.509 42.477 42.059 -0.151 0.000 1.072 67 L HN 0.358 nan 8.230 nan 0.000 0.468 68 G N 1.261 110.038 108.800 -0.037 0.000 2.291 68 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.271 68 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.271 68 G C -0.331 174.614 174.900 0.075 0.000 1.099 68 G CA -0.018 45.094 45.100 0.020 0.000 0.919 68 G HN 0.091 nan 8.290 nan 0.000 0.496 69 V N 0.681 120.644 119.914 0.082 0.000 2.487 69 V HA 0.470 4.590 4.120 -0.001 0.000 0.298 69 V C -0.147 176.000 176.094 0.088 0.000 1.028 69 V CA -1.183 61.202 62.300 0.142 0.000 0.860 69 V CB 1.875 33.814 31.823 0.193 0.000 0.991 69 V HN 0.333 nan 8.190 nan 0.000 0.427 70 D N 3.616 124.056 120.400 0.067 0.000 2.294 70 D HA 0.571 5.211 4.640 -0.001 0.000 0.250 70 D C -0.548 175.665 176.300 -0.144 0.000 1.058 70 D CA -0.197 53.810 54.000 0.012 0.000 0.950 70 D CB 2.437 43.291 40.800 0.090 0.000 1.158 70 D HN 0.287 nan 8.370 nan 0.000 0.453 71 L N 1.859 123.000 121.223 -0.137 0.000 2.322 71 L HA 0.570 4.910 4.340 -0.001 0.000 0.281 71 L C -0.277 176.446 176.870 -0.245 0.000 1.014 71 L CA -0.763 53.868 54.840 -0.348 0.000 0.815 71 L CB 1.984 43.653 42.059 -0.651 0.000 1.247 71 L HN 0.209 nan 8.230 nan 0.000 0.421 72 I N 1.724 122.132 120.570 -0.269 0.000 2.534 72 I HA 0.598 4.768 4.170 -0.001 0.000 0.288 72 I C 0.168 175.972 176.117 -0.522 0.000 1.077 72 I CA -0.177 60.984 61.300 -0.232 0.000 1.051 72 I CB 1.793 39.701 38.000 -0.152 0.000 1.234 72 I HN 0.600 nan 8.210 nan 0.000 0.425 73 G N 7.083 115.533 108.800 -0.583 0.000 2.547 73 G HA2 0.571 4.531 3.960 -0.001 0.000 0.291 73 G HA3 0.571 4.531 3.960 -0.001 0.000 0.291 73 G C -1.379 173.308 174.900 -0.355 0.000 1.211 73 G CA -0.520 44.031 45.100 -0.914 0.000 0.950 73 G HN 0.541 nan 8.290 nan 0.000 0.504 74 L N 0.379 121.471 121.223 -0.219 0.000 2.526 74 L HA 0.676 5.016 4.340 -0.001 0.000 0.263 74 L C -0.539 176.240 176.870 -0.152 0.000 0.943 74 L CA -0.460 54.319 54.840 -0.101 0.000 0.859 74 L CB 1.339 43.358 42.059 -0.066 0.000 1.313 74 L HN 0.937 nan 8.230 nan 0.000 0.406 75 S N 2.530 118.149 115.700 -0.135 0.000 2.705 75 S HA 0.451 4.921 4.470 -0.001 0.000 0.280 75 S C 0.789 175.382 174.600 -0.012 0.000 1.174 75 S CA -0.022 58.054 58.200 -0.206 0.000 0.823 75 S CB 1.446 64.327 63.200 -0.531 0.000 1.162 75 S HN 1.057 nan 8.310 nan 0.000 0.487 76 V N -1.425 118.473 119.914 -0.026 0.000 3.141 76 V HA 0.140 4.259 4.120 -0.001 0.000 0.265 76 V C 0.390 176.486 176.094 0.004 0.000 1.126 76 V CA 1.058 63.361 62.300 0.006 0.000 1.141 76 V CB -1.156 30.677 31.823 0.017 0.000 0.743 76 V HN 0.720 nan 8.190 nan 0.000 0.492 77 D N 1.765 122.181 120.400 0.026 0.000 2.371 77 D HA 0.276 4.915 4.640 -0.001 0.000 0.242 77 D C 0.622 176.778 176.300 -0.239 0.000 1.218 77 D CA 0.901 54.880 54.000 -0.035 0.000 0.945 77 D CB 1.572 42.381 40.800 0.014 0.000 1.137 77 D HN 0.639 nan 8.370 nan 0.000 0.464 78 S N -1.010 114.527 115.700 -0.273 0.000 2.645 78 S HA 0.150 4.620 4.470 -0.001 0.000 0.266 78 S C 1.573 175.762 174.600 -0.684 0.000 1.258 78 S CA -0.427 57.567 58.200 -0.343 0.000 0.990 78 S CB 1.157 64.310 63.200 -0.079 0.000 0.967 78 S HN 0.305 nan 8.310 nan 0.000 0.556 79 V N -0.738 118.755 119.914 -0.703 0.000 2.407 79 V HA -0.100 4.020 4.120 -0.001 0.000 0.248 79 V C 1.965 177.756 176.094 -0.505 0.000 1.055 79 V CA 1.649 63.566 62.300 -0.639 0.000 1.049 79 V CB -1.886 29.593 31.823 -0.574 0.000 0.662 79 V HN 0.833 nan 8.190 nan 0.000 0.455 80 F N 1.954 121.874 119.950 -0.050 0.000 2.063 80 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 80 F C 2.835 178.671 175.800 0.060 0.000 1.109 80 F CA 2.074 60.082 58.000 0.013 0.000 1.212 80 F CB -1.400 37.609 39.000 0.014 0.000 0.973 80 F HN 0.100 nan 8.300 nan 0.000 0.480 81 S N -1.265 114.521 115.700 0.143 0.000 2.402 81 S HA -0.175 4.295 4.470 -0.001 0.000 0.229 81 S C 1.719 176.457 174.600 0.230 0.000 1.021 81 S CA 1.067 59.397 58.200 0.217 0.000 0.974 81 S CB -0.502 62.795 63.200 0.161 0.000 0.800 81 S HN 0.372 nan 8.310 nan 0.000 0.484 82 H N 1.142 120.256 119.070 0.073 0.000 2.353 82 H HA 0.080 4.636 4.556 -0.001 0.000 0.300 82 H C 2.023 177.382 175.328 0.052 0.000 1.090 82 H CA 0.925 57.009 56.048 0.061 0.000 1.327 82 H CB -0.511 29.254 29.762 0.004 0.000 1.383 82 H HN 0.376 nan 8.280 nan 0.000 0.508 83 I N 0.359 121.039 120.570 0.184 0.000 2.333 83 I HA -0.173 3.997 4.170 -0.001 0.000 0.246 83 I C 2.184 178.411 176.117 0.182 0.000 1.106 83 I CA 0.699 62.086 61.300 0.144 0.000 1.411 83 I CB -0.012 38.067 38.000 0.132 0.000 1.082 83 I HN 0.047 nan 8.210 nan 0.000 0.420 84 K N 0.070 120.627 120.400 0.261 0.000 2.026 84 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 84 K C 1.825 178.683 176.600 0.430 0.000 1.048 84 K CA 1.402 57.911 56.287 0.371 0.000 0.929 84 K CB -0.793 31.984 32.500 0.461 0.000 0.713 84 K HN 0.367 nan 8.250 nan 0.000 0.439 85 W N 2.767 124.007 121.300 -0.099 0.000 2.317 85 W HA -0.211 4.449 4.660 -0.000 0.000 0.318 85 W C 1.980 178.399 176.519 -0.166 0.000 1.227 85 W CA 1.556 58.546 57.345 -0.592 0.000 1.269 85 W CB -0.529 28.332 29.460 -0.999 0.000 1.155 85 W HN 0.052 nan 8.180 nan 0.000 0.484 86 K N -0.135 120.184 120.400 -0.135 0.000 2.034 86 K HA -0.263 4.057 4.320 -0.001 0.000 0.214 86 K C 1.924 178.525 176.600 0.001 0.000 1.051 86 K CA 2.522 58.707 56.287 -0.171 0.000 0.931 86 K CB -0.534 31.884 32.500 -0.137 0.000 0.715 86 K HN 0.260 nan 8.250 nan 0.000 0.446 87 E N -0.444 119.820 120.200 0.106 0.000 2.097 87 E HA -0.257 4.093 4.350 -0.001 0.000 0.196 87 E C 1.862 178.608 176.600 0.243 0.000 1.000 87 E CA 1.505 57.996 56.400 0.152 0.000 0.804 87 E CB -0.284 29.522 29.700 0.177 0.000 0.740 87 E HN 0.461 nan 8.360 nan 0.000 0.454 88 W N 1.781 123.203 121.300 0.204 0.000 2.355 88 W HA -0.155 4.505 4.660 -0.000 0.000 0.309 88 W C 1.945 178.604 176.519 0.234 0.000 1.206 88 W CA 1.381 58.920 57.345 0.323 0.000 1.284 88 W CB -0.063 29.646 29.460 0.414 0.000 1.145 88 W HN -0.085 nan 8.180 nan 0.000 0.502 89 I N 0.509 121.395 120.570 0.527 0.000 2.163 89 I HA -0.337 3.833 4.170 -0.001 0.000 0.243 89 I C 2.410 178.552 176.117 0.042 0.000 1.085 89 I CA 2.109 63.570 61.300 0.268 0.000 1.347 89 I CB -1.057 36.955 38.000 0.019 0.000 1.044 89 I HN 0.155 nan 8.210 nan 0.000 0.408 90 E N 1.745 121.951 120.200 0.010 0.000 2.051 90 E HA -0.296 4.054 4.350 -0.001 0.000 0.192 90 E C 2.410 178.966 176.600 -0.074 0.000 0.991 90 E CA 1.453 57.834 56.400 -0.032 0.000 0.799 90 E CB -0.131 29.550 29.700 -0.031 0.000 0.748 90 E HN 0.316 nan 8.360 nan 0.000 0.449 91 R N -0.698 119.745 120.500 -0.096 0.000 2.081 91 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 91 R C 2.064 178.116 176.300 -0.414 0.000 1.131 91 R CA 1.981 57.944 56.100 -0.228 0.000 0.960 91 R CB -0.176 29.996 30.300 -0.214 0.000 0.856 91 R HN 0.428 nan 8.270 nan 0.000 0.436 92 H N -1.143 117.647 119.070 -0.466 0.000 2.604 92 H HA 0.110 4.666 4.556 -0.001 0.000 0.273 92 H C 1.715 176.852 175.328 -0.318 0.000 0.971 92 H CA 0.726 56.443 56.048 -0.552 0.000 1.249 92 H CB 0.710 29.735 29.762 -1.229 0.000 1.449 92 H HN 0.206 nan 8.280 nan 0.000 0.512 93 I N -0.776 119.732 120.570 -0.103 0.000 3.526 93 I HA 0.144 4.314 4.170 -0.001 0.000 0.294 93 I C 1.717 177.827 176.117 -0.012 0.000 1.229 93 I CA 1.056 62.358 61.300 0.004 0.000 1.408 93 I CB -0.067 37.986 38.000 0.088 0.000 1.127 93 I HN 0.335 nan 8.210 nan 0.000 0.439 94 G N 1.556 110.331 108.800 -0.042 0.000 2.175 94 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.244 94 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.244 94 G C 0.305 175.193 174.900 -0.021 0.000 0.982 94 G CA 0.123 45.199 45.100 -0.040 0.000 0.641 94 G HN 0.166 nan 8.290 nan 0.000 0.527 95 V N 1.876 121.785 119.914 -0.009 0.000 2.370 95 V HA 0.613 4.732 4.120 -0.001 0.000 0.279 95 V C 0.731 176.806 176.094 -0.032 0.000 1.029 95 V CA -0.262 62.035 62.300 -0.004 0.000 0.870 95 V CB 1.236 33.072 31.823 0.023 0.000 0.984 95 V HN 0.705 nan 8.190 nan 0.000 0.451 96 R N 5.574 126.047 120.500 -0.044 0.000 2.404 96 R HA 0.588 4.928 4.340 -0.001 0.000 0.291 96 R C -0.948 175.268 176.300 -0.140 0.000 1.025 96 R CA -0.477 55.574 56.100 -0.082 0.000 0.991 96 R CB 0.960 31.221 30.300 -0.066 0.000 1.053 96 R HN 0.446 nan 8.270 nan 0.000 0.479 97 I N 5.373 125.807 120.570 -0.227 0.000 2.307 97 I HA 0.253 4.423 4.170 -0.001 0.000 0.289 97 I C -1.746 174.071 176.117 -0.500 0.000 1.021 97 I CA -2.821 58.223 61.300 -0.427 0.000 1.224 97 I CB 1.138 38.843 38.000 -0.492 0.000 1.376 97 I HN 0.784 nan 8.210 nan 0.000 0.470 98 P HA 0.177 nan 4.420 nan 0.000 0.266 98 P C -0.470 176.724 177.300 -0.175 0.000 1.381 98 P CA 0.108 63.009 63.100 -0.332 0.000 0.940 98 P CB -0.034 31.434 31.700 -0.386 0.000 1.435 99 F N -0.429 119.426 119.950 -0.159 0.000 2.556 99 F HA 0.864 5.390 4.527 -0.001 0.000 0.327 99 F C -2.806 172.791 175.800 -0.338 0.000 1.059 99 F CA -3.682 54.230 58.000 -0.146 0.000 0.953 99 F CB 0.012 38.953 39.000 -0.099 0.000 1.227 99 F HN -0.342 nan 8.300 nan 0.000 0.478 100 P HA 0.489 nan 4.420 nan 0.000 0.279 100 P C -0.923 176.299 177.300 -0.130 0.000 1.276 100 P CA -0.342 62.423 63.100 -0.557 0.000 0.801 100 P CB 1.895 33.254 31.700 -0.568 0.000 1.127 101 I N 0.509 120.985 120.570 -0.156 0.000 2.478 101 I HA 0.336 4.506 4.170 -0.001 0.000 0.287 101 I C 0.302 176.390 176.117 -0.048 0.000 1.042 101 I CA -1.018 60.205 61.300 -0.128 0.000 1.067 101 I CB 1.649 39.471 38.000 -0.297 0.000 1.233 101 I HN 0.147 nan 8.210 nan 0.000 0.431 102 I N 5.175 125.722 120.570 -0.038 0.000 2.598 102 I HA 0.118 4.288 4.170 -0.001 0.000 0.284 102 I C 0.920 177.156 176.117 0.198 0.000 1.140 102 I CA 0.334 61.655 61.300 0.034 0.000 1.420 102 I CB 0.736 38.732 38.000 -0.007 0.000 1.387 102 I HN 0.656 nan 8.210 nan 0.000 0.553 103 A N 4.939 127.858 122.820 0.165 0.000 2.309 103 A HA 0.302 4.622 4.320 -0.001 0.000 0.290 103 A C 0.011 177.600 177.584 0.009 0.000 1.206 103 A CA -0.232 51.842 52.037 0.060 0.000 0.850 103 A CB 0.177 19.071 19.000 -0.176 0.000 1.118 103 A HN 0.738 nan 8.150 nan 0.000 0.523 104 D N 3.068 123.477 120.400 0.015 0.000 2.945 104 D HA 0.271 4.911 4.640 -0.001 0.000 0.366 104 D C -1.929 174.369 176.300 -0.003 0.000 1.352 104 D CA -1.244 52.760 54.000 0.006 0.000 0.810 104 D CB 0.539 41.350 40.800 0.019 0.000 1.170 104 D HN 0.234 nan 8.370 nan 0.000 0.461 105 P HA -0.091 nan 4.420 nan 0.000 0.236 105 P C 0.941 178.240 177.300 -0.002 0.000 1.172 105 P CA 0.750 63.840 63.100 -0.015 0.000 0.759 105 P CB 0.416 32.102 31.700 -0.023 0.000 0.843 106 Q N -1.097 118.703 119.800 -0.000 0.000 2.189 106 Q HA 0.256 4.596 4.340 -0.001 0.000 0.223 106 Q C 1.335 177.339 176.000 0.006 0.000 0.828 106 Q CA 0.420 56.224 55.803 0.002 0.000 0.967 106 Q CB -0.475 28.263 28.738 -0.000 0.000 1.139 106 Q HN 0.203 nan 8.270 nan 0.000 0.497 107 G N 0.774 109.580 108.800 0.011 0.000 2.212 107 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.267 107 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.267 107 G C 0.933 175.842 174.900 0.014 0.000 1.002 107 G CA 1.127 46.238 45.100 0.018 0.000 0.729 107 G HN 0.413 nan 8.290 nan 0.000 0.517 108 T N 0.034 114.592 114.554 0.006 0.000 2.597 108 T HA -0.219 4.131 4.350 -0.001 0.000 0.267 108 T C 2.538 177.236 174.700 -0.003 0.000 1.053 108 T CA 2.089 64.189 62.100 -0.000 0.000 1.165 108 T CB -0.378 68.487 68.868 -0.004 0.000 0.863 108 T HN 0.369 nan 8.240 nan 0.000 0.427 109 V N 1.917 121.831 119.914 -0.001 0.000 2.307 109 V HA -0.139 3.981 4.120 -0.001 0.000 0.245 109 V C 2.954 179.055 176.094 0.011 0.000 1.045 109 V CA 1.520 63.817 62.300 -0.006 0.000 1.024 109 V CB -1.508 30.318 31.823 0.005 0.000 0.651 109 V HN 0.575 nan 8.190 nan 0.000 0.449 110 A N 0.184 123.025 122.820 0.036 0.000 1.881 110 A HA -0.356 3.963 4.320 -0.001 0.000 0.219 110 A C 2.393 180.024 177.584 0.078 0.000 1.215 110 A CA 2.698 54.779 52.037 0.072 0.000 0.648 110 A CB -0.683 18.361 19.000 0.073 0.000 0.832 110 A HN 0.499 nan 8.150 nan 0.000 0.455 111 R N -1.530 118.998 120.500 0.048 0.000 2.081 111 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 111 R C 2.559 178.873 176.300 0.023 0.000 1.131 111 R CA 1.589 57.712 56.100 0.038 0.000 0.960 111 R CB -0.256 30.055 30.300 0.018 0.000 0.856 111 R HN 0.592 nan 8.270 nan 0.000 0.436 112 R N 0.584 121.082 120.500 -0.003 0.000 2.091 112 R HA -0.099 4.240 4.340 -0.001 0.000 0.238 112 R C 1.617 177.890 176.300 -0.044 0.000 1.136 112 R CA 1.361 57.438 56.100 -0.039 0.000 0.959 112 R CB -0.120 30.136 30.300 -0.073 0.000 0.856 112 R HN 0.200 nan 8.270 nan 0.000 0.437 113 L N -0.588 120.624 121.223 -0.018 0.000 2.591 113 L HA 0.242 4.582 4.340 -0.001 0.000 0.228 113 L C 0.950 177.964 176.870 0.240 0.000 1.133 113 L CA 0.382 55.248 54.840 0.043 0.000 0.880 113 L CB 0.286 42.321 42.059 -0.040 0.000 1.033 113 L HN 0.582 nan 8.230 nan 0.000 0.450 114 G N 0.758 109.659 108.800 0.168 0.000 2.160 114 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.251 114 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.251 114 G C 0.528 175.606 174.900 0.298 0.000 1.008 114 G CA 0.112 45.322 45.100 0.183 0.000 0.724 114 G HN 0.369 nan 8.290 nan 0.000 0.514 115 L N -0.517 120.892 121.223 0.311 0.000 2.627 115 L HA 0.388 4.728 4.340 -0.001 0.000 0.232 115 L C 1.141 178.225 176.870 0.357 0.000 1.150 115 L CA 0.149 55.222 54.840 0.389 0.000 0.917 115 L CB 0.271 42.523 42.059 0.321 0.000 1.104 115 L HN 0.243 nan 8.230 nan 0.000 0.445 116 L N 0.044 121.442 121.223 0.291 0.000 2.321 116 L HA 0.313 4.652 4.340 -0.001 0.000 0.272 116 L C -0.339 176.648 176.870 0.194 0.000 1.050 116 L CA -0.486 54.476 54.840 0.203 0.000 0.893 116 L CB 0.290 42.407 42.059 0.097 0.000 1.272 116 L HN 0.137 nan 8.230 nan 0.000 0.435 117 H N 0.916 120.008 119.070 0.037 0.000 2.500 117 H HA 0.324 4.879 4.556 -0.001 0.000 0.351 117 H C 1.029 176.354 175.328 -0.004 0.000 1.281 117 H CA 0.007 56.063 56.048 0.013 0.000 1.368 117 H CB 1.296 31.076 29.762 0.030 0.000 1.616 117 H HN 0.525 nan 8.280 nan 0.000 0.591 118 A N 0.372 123.243 122.820 0.085 0.000 2.194 118 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 118 A C 1.647 179.253 177.584 0.038 0.000 1.162 118 A CA 1.518 53.577 52.037 0.037 0.000 0.674 118 A CB -0.617 18.394 19.000 0.018 0.000 0.789 118 A HN 0.803 nan 8.150 nan 0.000 0.470 119 E N -0.461 119.782 120.200 0.071 0.000 2.516 119 E HA 0.062 4.412 4.350 -0.001 0.000 0.199 119 E C -0.187 176.387 176.600 -0.044 0.000 1.069 119 E CA 0.606 57.035 56.400 0.049 0.000 0.876 119 E CB -0.086 29.680 29.700 0.110 0.000 0.843 119 E HN 0.428 nan 8.360 nan 0.000 0.530 120 S N -2.052 113.595 115.700 -0.087 0.000 2.849 120 S HA 0.193 4.663 4.470 -0.001 0.000 0.298 120 S C -0.320 174.195 174.600 -0.142 0.000 0.739 120 S CA -0.109 57.958 58.200 -0.222 0.000 0.730 120 S CB 0.146 62.929 63.200 -0.695 0.000 0.937 120 S HN 0.060 nan 8.310 nan 0.000 0.551 121 A N 3.284 126.038 122.820 -0.109 0.000 2.169 121 A HA 0.202 4.522 4.320 -0.001 0.000 0.212 121 A C 1.915 179.462 177.584 -0.061 0.000 1.153 121 A CA 1.789 53.790 52.037 -0.060 0.000 0.756 121 A CB -0.682 18.292 19.000 -0.042 0.000 0.813 121 A HN 1.548 nan 8.150 nan 0.000 0.471 122 T N -2.515 111.971 114.554 -0.114 0.000 3.042 122 T HA 0.118 4.468 4.350 -0.001 0.000 0.245 122 T C 0.679 175.383 174.700 0.006 0.000 1.029 122 T CA 0.613 62.678 62.100 -0.058 0.000 1.120 122 T CB -0.434 68.409 68.868 -0.042 0.000 0.917 122 T HN 0.702 nan 8.240 nan 0.000 0.467 123 H N 1.262 120.344 119.070 0.020 0.000 2.538 123 H HA 0.551 5.107 4.556 -0.000 0.000 0.353 123 H C -0.417 174.933 175.328 0.037 0.000 1.109 123 H CA -0.782 55.274 56.048 0.013 0.000 1.192 123 H CB 1.491 31.254 29.762 0.001 0.000 1.555 123 H HN 0.216 nan 8.280 nan 0.000 0.518 124 T N 0.672 115.359 114.554 0.221 0.000 2.906 124 T HA 0.133 4.482 4.350 -0.001 0.000 0.320 124 T C 1.251 176.089 174.700 0.229 0.000 1.088 124 T CA -0.135 62.078 62.100 0.189 0.000 1.120 124 T CB 0.727 69.674 68.868 0.132 0.000 1.000 124 T HN 0.623 nan 8.240 nan 0.000 0.550 125 V N 1.252 121.268 119.914 0.170 0.000 3.766 125 V HA 0.327 4.447 4.120 -0.001 0.000 0.286 125 V C 0.868 177.050 176.094 0.148 0.000 1.055 125 V CA -0.888 61.480 62.300 0.114 0.000 1.060 125 V CB -0.140 31.634 31.823 -0.081 0.000 1.210 125 V HN 0.910 nan 8.190 nan 0.000 0.457 126 R N 1.446 122.041 120.500 0.159 0.000 4.496 126 R HA 0.349 4.689 4.340 -0.001 0.000 0.211 126 R C 0.655 177.043 176.300 0.146 0.000 1.738 126 R CA 0.332 56.547 56.100 0.191 0.000 1.528 126 R CB -0.243 30.182 30.300 0.208 0.000 1.414 126 R HN 0.993 nan 8.270 nan 0.000 0.812 127 G N 0.335 109.199 108.800 0.106 0.000 2.544 127 G HA2 0.289 4.249 3.960 -0.001 0.000 0.242 127 G HA3 0.289 4.249 3.960 -0.001 0.000 0.242 127 G C -0.341 174.519 174.900 -0.065 0.000 1.247 127 G CA -0.203 44.822 45.100 -0.126 0.000 0.840 127 G HN 0.159 nan 8.290 nan 0.000 0.578 128 V N 1.478 121.212 119.914 -0.300 0.000 2.638 128 V HA 0.500 4.620 4.120 -0.001 0.000 0.306 128 V C -1.121 174.773 176.094 -0.334 0.000 1.052 128 V CA -0.654 61.586 62.300 -0.101 0.000 0.885 128 V CB 1.573 33.372 31.823 -0.040 0.000 0.999 128 V HN 0.576 nan 8.190 nan 0.000 0.424 129 F N 4.430 124.357 119.950 -0.039 0.000 2.467 129 F HA 0.677 5.204 4.527 -0.001 0.000 0.336 129 F C -0.078 175.643 175.800 -0.131 0.000 1.123 129 F CA -0.794 57.179 58.000 -0.046 0.000 0.964 129 F CB 1.688 40.717 39.000 0.048 0.000 1.136 129 F HN 0.235 nan 8.300 nan 0.000 0.447 130 I N 4.087 124.668 120.570 0.019 0.000 2.321 130 I HA 0.496 4.666 4.170 -0.001 0.000 0.291 130 I C -0.798 175.214 176.117 -0.175 0.000 0.998 130 I CA -0.540 60.734 61.300 -0.043 0.000 1.227 130 I CB 1.320 39.367 38.000 0.078 0.000 1.368 130 I HN 0.223 nan 8.210 nan 0.000 0.466 131 V N 5.311 124.955 119.914 -0.449 0.000 2.588 131 V HA 0.353 4.472 4.120 -0.001 0.000 0.304 131 V C -0.454 175.170 176.094 -0.783 0.000 1.042 131 V CA -0.817 61.088 62.300 -0.658 0.000 0.877 131 V CB 1.896 33.017 31.823 -1.170 0.000 0.996 131 V HN 0.806 nan 8.190 nan 0.000 0.425 132 D N 4.026 123.843 120.400 -0.971 0.000 2.478 132 D HA 0.424 5.064 4.640 -0.001 0.000 0.269 132 D C 1.071 176.861 176.300 -0.851 0.000 1.232 132 D CA -0.077 52.928 54.000 -1.658 0.000 1.059 132 D CB 1.274 41.025 40.800 -1.749 0.000 1.104 132 D HN 0.521 nan 8.370 nan 0.000 0.566 133 A N -0.706 121.692 122.820 -0.702 0.000 2.239 133 A HA -0.034 4.286 4.320 -0.001 0.000 0.209 133 A C 1.753 179.285 177.584 -0.086 0.000 1.171 133 A CA 0.450 52.391 52.037 -0.161 0.000 0.768 133 A CB -0.567 18.463 19.000 0.049 0.000 0.790 133 A HN 0.494 nan 8.150 nan 0.000 0.478 134 R N -1.408 119.000 120.500 -0.152 0.000 2.334 134 R HA 0.243 4.583 4.340 -0.001 0.000 0.216 134 R C 1.152 177.424 176.300 -0.048 0.000 0.905 134 R CA 0.494 56.550 56.100 -0.074 0.000 1.064 134 R CB 0.162 30.418 30.300 -0.073 0.000 1.046 134 R HN 0.582 nan 8.270 nan 0.000 0.508 135 G N 0.980 109.739 108.800 -0.068 0.000 2.136 135 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.242 135 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.242 135 G C 0.064 174.965 174.900 0.002 0.000 0.989 135 G CA -0.025 45.090 45.100 0.025 0.000 0.682 135 G HN 0.133 nan 8.290 nan 0.000 0.522 136 V N 1.638 121.489 119.914 -0.104 0.000 2.465 136 V HA 0.462 4.582 4.120 -0.001 0.000 0.279 136 V C 1.161 177.188 176.094 -0.112 0.000 1.045 136 V CA -0.706 61.545 62.300 -0.081 0.000 0.938 136 V CB 1.586 33.352 31.823 -0.094 0.000 0.986 136 V HN 0.310 nan 8.190 nan 0.000 0.467 137 I N 6.258 126.827 120.570 -0.002 0.000 2.505 137 I HA 0.183 4.353 4.170 -0.001 0.000 0.287 137 I C 1.222 177.333 176.117 -0.008 0.000 1.104 137 I CA -0.050 61.274 61.300 0.040 0.000 1.387 137 I CB 0.431 38.541 38.000 0.182 0.000 1.404 137 I HN 0.596 nan 8.210 nan 0.000 0.528 138 R N 3.372 123.847 120.500 -0.043 0.000 2.254 138 R HA 0.292 4.631 4.340 -0.001 0.000 0.193 138 R C -0.099 176.216 176.300 0.025 0.000 0.929 138 R CA 0.351 56.438 56.100 -0.022 0.000 1.038 138 R CB 0.366 30.642 30.300 -0.040 0.000 1.009 138 R HN 0.570 nan 8.270 nan 0.000 0.512 139 T N 0.454 115.021 114.554 0.022 0.000 3.003 139 T HA 0.473 4.823 4.350 -0.001 0.000 0.354 139 T C -1.007 173.662 174.700 -0.051 0.000 1.651 139 T CA -0.586 61.520 62.100 0.010 0.000 1.103 139 T CB 2.226 71.115 68.868 0.034 0.000 1.450 139 T HN -0.123 nan 8.240 nan 0.000 0.484 140 M N 2.930 122.474 119.600 -0.094 0.000 2.446 140 M HA 0.629 5.109 4.480 -0.001 0.000 0.294 140 M C -1.607 174.556 176.300 -0.227 0.000 1.158 140 M CA -0.729 54.397 55.300 -0.290 0.000 0.899 140 M CB 2.373 34.779 32.600 -0.322 0.000 1.687 140 M HN 0.318 nan 8.290 nan 0.000 0.455 141 L N 2.349 123.350 121.223 -0.369 0.000 2.386 141 L HA 0.598 4.938 4.340 -0.001 0.000 0.271 141 L C -1.716 174.944 176.870 -0.350 0.000 0.993 141 L CA -0.786 53.965 54.840 -0.149 0.000 0.819 141 L CB 1.907 44.021 42.059 0.092 0.000 1.294 141 L HN 0.616 nan 8.230 nan 0.000 0.414 142 Y N 1.669 122.012 120.300 0.072 0.000 2.526 142 Y HA 0.461 5.011 4.550 -0.000 0.000 0.328 142 Y C -0.719 175.213 175.900 0.053 0.000 0.995 142 Y CA -0.620 57.509 58.100 0.049 0.000 1.304 142 Y CB 0.951 39.393 38.460 -0.030 0.000 1.096 142 Y HN 0.304 nan 8.280 nan 0.000 0.499 143 Y N 4.659 125.002 120.300 0.073 0.000 2.376 143 Y HA 0.527 5.076 4.550 -0.001 0.000 0.325 143 Y C -2.009 173.929 175.900 0.063 0.000 1.199 143 Y CA -2.353 55.785 58.100 0.064 0.000 1.206 143 Y CB 1.232 39.725 38.460 0.054 0.000 1.229 143 Y HN 0.332 nan 8.280 nan 0.000 0.480 144 P HA 0.098 nan 4.420 nan 0.000 0.301 144 P C 0.695 178.089 177.300 0.157 0.000 1.309 144 P CA -0.522 62.667 63.100 0.149 0.000 0.782 144 P CB 0.945 32.706 31.700 0.102 0.000 1.282 145 M N 0.553 120.230 119.600 0.129 0.000 2.202 145 M HA -0.132 4.348 4.480 -0.001 0.000 0.262 145 M C 1.207 177.561 176.300 0.090 0.000 1.063 145 M CA 2.168 57.526 55.300 0.098 0.000 1.097 145 M CB -0.897 31.745 32.600 0.070 0.000 1.382 145 M HN 0.365 nan 8.290 nan 0.000 0.413 146 E N 0.574 120.830 120.200 0.094 0.000 2.489 146 E HA 0.084 4.433 4.350 -0.001 0.000 0.193 146 E C 0.225 176.881 176.600 0.093 0.000 1.057 146 E CA 0.043 56.491 56.400 0.080 0.000 0.866 146 E CB -0.031 29.710 29.700 0.068 0.000 0.916 146 E HN 0.566 nan 8.360 nan 0.000 0.500 147 L N 1.162 122.462 121.223 0.129 0.000 2.439 147 L HA 0.507 4.846 4.340 -0.001 0.000 0.270 147 L C -0.180 176.789 176.870 0.165 0.000 0.972 147 L CA -0.620 54.312 54.840 0.154 0.000 0.836 147 L CB 1.863 44.043 42.059 0.202 0.000 1.255 147 L HN 0.063 nan 8.230 nan 0.000 0.404 148 G N 3.809 112.666 108.800 0.095 0.000 2.527 148 G HA2 0.331 4.291 3.960 -0.001 0.000 0.248 148 G HA3 0.331 4.291 3.960 -0.001 0.000 0.248 148 G C -0.056 174.780 174.900 -0.108 0.000 1.231 148 G CA -0.459 44.653 45.100 0.020 0.000 0.838 148 G HN 0.696 nan 8.290 nan 0.000 0.570 149 R N -0.777 119.529 120.500 -0.323 0.000 2.774 149 R HA 0.185 4.525 4.340 -0.001 0.000 0.269 149 R C -0.317 175.769 176.300 -0.357 0.000 1.068 149 R CA -0.596 55.112 56.100 -0.653 0.000 1.180 149 R CB 0.456 30.364 30.300 -0.654 0.000 1.077 149 R HN 0.312 nan 8.270 nan 0.000 0.513 150 L N 2.541 123.581 121.223 -0.306 0.000 2.259 150 L HA 0.126 4.466 4.340 -0.001 0.000 0.288 150 L C 0.462 177.175 176.870 -0.262 0.000 1.051 150 L CA 0.226 54.956 54.840 -0.184 0.000 0.824 150 L CB 1.534 43.562 42.059 -0.051 0.000 1.206 150 L HN 0.507 nan 8.230 nan 0.000 0.429 151 V N 3.625 123.331 119.914 -0.346 0.000 2.667 151 V HA -0.109 4.010 4.120 -0.001 0.000 0.252 151 V C 1.581 177.464 176.094 -0.351 0.000 1.065 151 V CA 1.335 63.342 62.300 -0.488 0.000 1.083 151 V CB -0.599 30.745 31.823 -0.798 0.000 0.692 151 V HN 0.747 nan 8.190 nan 0.000 0.468 152 D N 0.181 120.421 120.400 -0.267 0.000 2.219 152 D HA -0.175 4.464 4.640 -0.001 0.000 0.205 152 D C 2.155 178.342 176.300 -0.188 0.000 0.970 152 D CA 1.293 55.149 54.000 -0.240 0.000 0.851 152 D CB 0.154 40.886 40.800 -0.113 0.000 0.943 152 D HN 0.517 nan 8.370 nan 0.000 0.488 153 E N 1.187 121.312 120.200 -0.125 0.000 2.106 153 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 153 E C 2.119 178.678 176.600 -0.068 0.000 0.984 153 E CA 0.620 56.985 56.400 -0.057 0.000 0.806 153 E CB -0.330 29.365 29.700 -0.008 0.000 0.750 153 E HN 0.272 nan 8.360 nan 0.000 0.458 154 I N 0.301 120.811 120.570 -0.100 0.000 2.208 154 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 154 I C 2.369 178.438 176.117 -0.079 0.000 1.097 154 I CA 0.925 62.206 61.300 -0.030 0.000 1.363 154 I CB -0.335 37.695 38.000 0.051 0.000 1.051 154 I HN 0.148 nan 8.210 nan 0.000 0.413 155 L N 0.228 121.235 121.223 -0.360 0.000 2.012 155 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 155 L C 2.852 179.456 176.870 -0.443 0.000 1.073 155 L CA 1.413 55.807 54.840 -0.744 0.000 0.748 155 L CB -0.521 40.647 42.059 -1.485 0.000 0.891 155 L HN 0.213 nan 8.230 nan 0.000 0.431 156 R N 0.429 120.818 120.500 -0.185 0.000 2.081 156 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 156 R C 2.300 178.653 176.300 0.089 0.000 1.131 156 R CA 1.564 57.747 56.100 0.139 0.000 0.960 156 R CB -0.279 30.125 30.300 0.173 0.000 0.856 156 R HN 0.317 nan 8.270 nan 0.000 0.436 157 I N 0.212 120.800 120.570 0.030 0.000 2.163 157 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 157 I C 2.279 178.408 176.117 0.020 0.000 1.085 157 I CA 1.287 62.612 61.300 0.042 0.000 1.347 157 I CB -0.243 37.788 38.000 0.050 0.000 1.044 157 I HN 0.032 nan 8.210 nan 0.000 0.408 158 V N 0.786 120.687 119.914 -0.021 0.000 2.244 158 V HA -0.296 3.823 4.120 -0.001 0.000 0.244 158 V C 2.476 178.433 176.094 -0.227 0.000 1.042 158 V CA 2.113 64.345 62.300 -0.113 0.000 1.006 158 V CB -0.829 30.923 31.823 -0.118 0.000 0.641 158 V HN 0.355 nan 8.190 nan 0.000 0.446 159 K N 1.431 121.752 120.400 -0.132 0.000 2.030 159 K HA -0.285 4.035 4.320 -0.001 0.000 0.222 159 K C 2.053 178.612 176.600 -0.068 0.000 1.056 159 K CA 2.438 58.691 56.287 -0.057 0.000 0.957 159 K CB -0.977 31.618 32.500 0.157 0.000 0.727 159 K HN 0.392 nan 8.250 nan 0.000 0.452 160 A N -0.076 122.732 122.820 -0.020 0.000 1.933 160 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 160 A C 2.075 179.563 177.584 -0.159 0.000 1.175 160 A CA 1.534 53.480 52.037 -0.152 0.000 0.628 160 A CB -0.563 18.386 19.000 -0.084 0.000 0.814 160 A HN 0.328 nan 8.150 nan 0.000 0.444 161 L N -0.327 120.850 121.223 -0.076 0.000 2.056 161 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 161 L C 2.305 179.172 176.870 -0.005 0.000 1.078 161 L CA 1.909 56.757 54.840 0.014 0.000 0.749 161 L CB -0.741 41.429 42.059 0.185 0.000 0.901 161 L HN 0.361 nan 8.230 nan 0.000 0.433 162 K N -1.114 119.175 120.400 -0.185 0.000 2.103 162 K HA -0.065 4.255 4.320 -0.001 0.000 0.204 162 K C 2.099 178.640 176.600 -0.099 0.000 1.052 162 K CA 0.597 56.773 56.287 -0.185 0.000 0.945 162 K CB -0.091 32.158 32.500 -0.418 0.000 0.722 162 K HN 0.205 nan 8.250 nan 0.000 0.443 163 L N 0.482 121.625 121.223 -0.133 0.000 1.989 163 L HA -0.211 4.129 4.340 -0.001 0.000 0.211 163 L C 2.460 179.255 176.870 -0.125 0.000 1.071 163 L CA 1.758 56.517 54.840 -0.135 0.000 0.749 163 L CB -1.161 40.759 42.059 -0.232 0.000 0.890 163 L HN 0.395 nan 8.230 nan 0.000 0.431 164 G N -0.164 108.545 108.800 -0.152 0.000 2.649 164 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.220 164 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.220 164 G C 1.106 175.985 174.900 -0.034 0.000 1.189 164 G CA 1.420 46.459 45.100 -0.101 0.000 0.777 164 G HN 0.362 nan 8.290 nan 0.000 0.602 165 D N 0.076 120.483 120.400 0.011 0.000 2.097 165 D HA -0.118 4.522 4.640 -0.001 0.000 0.195 165 D C 2.944 179.266 176.300 0.036 0.000 0.989 165 D CA 1.760 55.792 54.000 0.052 0.000 0.827 165 D CB -0.522 40.354 40.800 0.127 0.000 0.966 165 D HN 0.455 nan 8.370 nan 0.000 0.456 166 S N -0.356 115.356 115.700 0.021 0.000 2.428 166 S HA -0.031 4.439 4.470 -0.001 0.000 0.230 166 S C 1.839 176.445 174.600 0.011 0.000 1.014 166 S CA 0.454 58.665 58.200 0.018 0.000 0.957 166 S CB -0.185 63.021 63.200 0.010 0.000 0.784 166 S HN 0.219 nan 8.310 nan 0.000 0.499 167 L N 0.338 121.558 121.223 -0.005 0.000 2.640 167 L HA 0.412 4.751 4.340 -0.001 0.000 0.230 167 L C 0.829 177.702 176.870 0.005 0.000 1.123 167 L CA -0.170 54.671 54.840 0.001 0.000 0.900 167 L CB -0.229 41.824 42.059 -0.010 0.000 1.146 167 L HN 0.231 nan 8.230 nan 0.000 0.484 168 K N 1.769 122.170 120.400 0.002 0.000 3.393 168 K HA -0.163 4.157 4.320 -0.001 0.000 0.272 168 K C -0.800 175.790 176.600 -0.017 0.000 1.004 168 K CA 0.313 56.601 56.287 0.002 0.000 0.764 168 K CB -0.414 32.096 32.500 0.017 0.000 1.373 168 K HN 0.137 nan 8.250 nan 0.000 0.458 169 R N -0.350 120.126 120.500 -0.040 0.000 2.725 169 R HA 0.587 4.926 4.340 -0.001 0.000 0.277 169 R C -0.584 175.664 176.300 -0.086 0.000 0.987 169 R CA -0.183 55.879 56.100 -0.063 0.000 0.901 169 R CB 1.846 32.100 30.300 -0.076 0.000 1.207 169 R HN 0.280 nan 8.270 nan 0.000 0.463 170 A N 1.221 123.988 122.820 -0.088 0.000 2.264 170 A HA 0.689 5.009 4.320 -0.001 0.000 0.304 170 A C -0.618 176.873 177.584 -0.155 0.000 1.100 170 A CA -0.488 51.484 52.037 -0.107 0.000 0.839 170 A CB 1.030 19.980 19.000 -0.084 0.000 1.121 170 A HN 0.306 nan 8.150 nan 0.000 0.496 171 V N 3.166 122.980 119.914 -0.167 0.000 2.443 171 V HA 0.390 4.510 4.120 -0.001 0.000 0.293 171 V C -2.019 174.014 176.094 -0.101 0.000 1.021 171 V CA -1.012 61.141 62.300 -0.245 0.000 0.848 171 V CB 1.387 33.011 31.823 -0.331 0.000 0.998 171 V HN 0.960 nan 8.190 nan 0.000 0.424 172 P HA 0.345 nan 4.420 nan 0.000 0.274 172 P C -0.225 177.115 177.300 0.067 0.000 1.256 172 P CA -0.304 62.800 63.100 0.007 0.000 0.795 172 P CB 0.868 32.589 31.700 0.035 0.000 1.038 173 A N 1.285 124.129 122.820 0.039 0.000 2.567 173 A HA 0.036 4.355 4.320 -0.001 0.000 0.240 173 A C 0.759 178.389 177.584 0.077 0.000 1.053 173 A CA 0.679 52.746 52.037 0.051 0.000 0.755 173 A CB -0.921 18.094 19.000 0.026 0.000 0.978 173 A HN 0.731 nan 8.150 nan 0.000 0.507 174 D N -0.718 119.732 120.400 0.084 0.000 3.077 174 D HA -0.175 4.464 4.640 -0.001 0.000 0.212 174 D C -0.175 176.176 176.300 0.084 0.000 1.125 174 D CA 1.483 55.521 54.000 0.064 0.000 0.970 174 D CB -1.874 38.938 40.800 0.019 0.000 1.110 174 D HN 0.832 nan 8.370 nan 0.000 0.419 175 W N 2.853 124.138 121.300 -0.025 0.000 2.314 175 W HA 0.174 4.834 4.660 -0.001 0.000 0.339 175 W C -1.536 174.968 176.519 -0.024 0.000 1.293 175 W CA -0.476 56.853 57.345 -0.027 0.000 1.288 175 W CB 0.588 30.034 29.460 -0.022 0.000 1.186 175 W HN -0.098 nan 8.180 nan 0.000 0.566 176 P HA 0.079 nan 4.420 nan 0.000 0.258 176 P C -0.411 176.520 177.300 -0.616 0.000 1.416 176 P CA 0.430 62.667 63.100 -1.438 0.000 0.927 176 P CB 0.379 31.142 31.700 -1.561 0.000 1.444 177 N N 0.555 119.056 118.700 -0.331 0.000 2.458 177 N HA 0.053 4.793 4.740 -0.001 0.000 0.274 177 N C -0.050 175.398 175.510 -0.103 0.000 1.242 177 N CA -0.120 52.820 53.050 -0.183 0.000 0.904 177 N CB -0.359 38.041 38.487 -0.144 0.000 1.206 177 N HN 0.210 nan 8.380 nan 0.000 0.510 178 N N 0.917 119.569 118.700 -0.080 0.000 2.513 178 N HA -0.011 4.728 4.740 -0.001 0.000 0.268 178 N C 0.537 176.008 175.510 -0.064 0.000 1.180 178 N CA 0.263 53.292 53.050 -0.035 0.000 0.948 178 N CB 1.164 39.655 38.487 0.006 0.000 1.083 178 N HN 0.117 nan 8.380 nan 0.000 0.455 179 E N 2.736 122.906 120.200 -0.049 0.000 2.208 179 E HA -0.064 4.286 4.350 -0.001 0.000 0.193 179 E C 1.457 178.011 176.600 -0.076 0.000 0.988 179 E CA 0.997 57.364 56.400 -0.054 0.000 0.828 179 E CB 0.222 29.902 29.700 -0.033 0.000 0.763 179 E HN 0.666 nan 8.360 nan 0.000 0.478 180 I N 0.534 121.049 120.570 -0.091 0.000 2.206 180 I HA -0.116 4.054 4.170 -0.001 0.000 0.239 180 I C 2.135 178.076 176.117 -0.293 0.000 1.078 180 I CA 1.015 62.221 61.300 -0.156 0.000 1.367 180 I CB -0.114 37.818 38.000 -0.114 0.000 1.078 180 I HN 0.124 nan 8.210 nan 0.000 0.413 181 I N -2.015 118.321 120.570 -0.389 0.000 4.050 181 I HA 0.527 4.697 4.170 -0.001 0.000 0.327 181 I C 1.110 177.012 176.117 -0.359 0.000 1.473 181 I CA 0.101 60.969 61.300 -0.721 0.000 1.124 181 I CB 0.183 37.361 38.000 -1.370 0.000 1.129 181 I HN 0.322 nan 8.210 nan 0.000 0.428 182 G N 3.864 112.559 108.800 -0.175 0.000 2.574 182 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.301 182 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.301 182 G C 0.711 175.566 174.900 -0.076 0.000 1.166 182 G CA 0.780 45.820 45.100 -0.100 0.000 0.971 182 G HN 0.761 nan 8.290 nan 0.000 0.542 183 E N 1.968 122.148 120.200 -0.032 0.000 2.489 183 E HA 0.373 4.722 4.350 -0.001 0.000 0.193 183 E C 1.268 178.121 176.600 0.422 0.000 1.057 183 E CA 0.430 56.863 56.400 0.054 0.000 0.866 183 E CB -0.187 29.485 29.700 -0.046 0.000 0.916 183 E HN 0.950 nan 8.360 nan 0.000 0.500 184 G N 1.433 110.429 108.800 0.326 0.000 2.554 184 G HA2 0.342 4.302 3.960 -0.001 0.000 0.238 184 G HA3 0.342 4.302 3.960 -0.001 0.000 0.238 184 G C -0.416 174.701 174.900 0.361 0.000 1.259 184 G CA -0.352 45.020 45.100 0.453 0.000 0.843 184 G HN 0.139 nan 8.290 nan 0.000 0.582 185 L N 0.251 121.659 121.223 0.308 0.000 2.319 185 L HA 0.547 4.887 4.340 -0.001 0.000 0.267 185 L C -0.145 176.819 176.870 0.156 0.000 1.011 185 L CA -0.941 53.965 54.840 0.110 0.000 0.818 185 L CB 2.160 44.207 42.059 -0.021 0.000 1.316 185 L HN 0.324 nan 8.230 nan 0.000 0.432 186 I N 1.018 121.614 120.570 0.044 0.000 2.412 186 I HA 0.268 4.438 4.170 -0.001 0.000 0.296 186 I C -0.332 175.767 176.117 -0.029 0.000 0.987 186 I CA -0.792 60.539 61.300 0.051 0.000 1.180 186 I CB 2.072 40.040 38.000 -0.053 0.000 1.340 186 I HN 0.162 nan 8.210 nan 0.000 0.455 187 V N 7.686 127.554 119.914 -0.077 0.000 2.508 187 V HA 0.151 4.271 4.120 -0.001 0.000 0.281 187 V C -2.049 173.997 176.094 -0.080 0.000 1.041 187 V CA -1.485 60.710 62.300 -0.176 0.000 1.016 187 V CB 0.213 31.751 31.823 -0.474 0.000 0.984 187 V HN 0.603 nan 8.190 nan 0.000 0.478 188 P HA 0.107 nan 4.420 nan 0.000 0.262 188 P C -2.346 174.982 177.300 0.046 0.000 1.182 188 P CA -0.537 62.562 63.100 -0.001 0.000 0.761 188 P CB -0.226 31.477 31.700 0.006 0.000 0.795 189 P HA 0.206 nan 4.420 nan 0.000 0.272 189 P C -2.493 174.938 177.300 0.219 0.000 1.223 189 P CA -1.489 61.721 63.100 0.185 0.000 0.784 189 P CB -0.688 31.139 31.700 0.212 0.000 0.923 190 P HA 0.037 nan 4.420 nan 0.000 0.266 190 P C 0.834 178.272 177.300 0.230 0.000 1.195 190 P CA 0.363 63.615 63.100 0.252 0.000 0.768 190 P CB 0.061 31.938 31.700 0.295 0.000 0.838 191 T N -2.505 112.123 114.554 0.123 0.000 3.054 191 T HA 0.169 4.518 4.350 -0.001 0.000 0.255 191 T C 0.538 175.260 174.700 0.037 0.000 1.035 191 T CA 0.061 62.217 62.100 0.093 0.000 0.941 191 T CB -0.393 68.516 68.868 0.069 0.000 1.026 191 T HN 0.513 nan 8.240 nan 0.000 0.533 192 T N -1.739 112.815 114.554 0.001 0.000 2.916 192 T HA 0.509 4.859 4.350 -0.001 0.000 0.292 192 T C 0.711 175.337 174.700 -0.124 0.000 1.055 192 T CA -0.713 61.360 62.100 -0.045 0.000 1.009 192 T CB 2.622 71.475 68.868 -0.026 0.000 1.118 192 T HN 0.038 nan 8.240 nan 0.000 0.497 193 E N 0.286 120.400 120.200 -0.144 0.000 2.077 193 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 193 E C 1.015 177.518 176.600 -0.162 0.000 0.989 193 E CA 1.537 57.813 56.400 -0.207 0.000 0.800 193 E CB -0.063 29.547 29.700 -0.150 0.000 0.746 193 E HN 0.682 nan 8.360 nan 0.000 0.452 194 D N 0.347 120.691 120.400 -0.094 0.000 2.144 194 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 194 D C 1.947 178.219 176.300 -0.047 0.000 0.984 194 D CA 0.945 54.907 54.000 -0.062 0.000 0.834 194 D CB -0.209 40.569 40.800 -0.036 0.000 0.955 194 D HN 0.314 nan 8.370 nan 0.000 0.465 195 Q N 0.195 119.973 119.800 -0.036 0.000 2.124 195 Q HA -0.048 4.291 4.340 -0.001 0.000 0.202 195 Q C 2.155 178.158 176.000 0.005 0.000 0.977 195 Q CA 1.337 57.142 55.803 0.004 0.000 0.850 195 Q CB -0.055 28.702 28.738 0.031 0.000 0.901 195 Q HN 0.225 nan 8.270 nan 0.000 0.429 196 A N 1.006 123.776 122.820 -0.082 0.000 1.898 196 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 196 A C 2.003 179.543 177.584 -0.074 0.000 1.181 196 A CA 1.422 53.381 52.037 -0.130 0.000 0.620 196 A CB -0.396 18.224 19.000 -0.632 0.000 0.819 196 A HN 0.209 nan 8.150 nan 0.000 0.442 197 R N -0.520 119.918 120.500 -0.104 0.000 2.073 197 R HA -0.015 4.324 4.340 -0.001 0.000 0.229 197 R C 2.353 178.656 176.300 0.004 0.000 1.120 197 R CA 1.273 57.345 56.100 -0.047 0.000 0.967 197 R CB -0.416 29.849 30.300 -0.058 0.000 0.862 197 R HN 0.414 nan 8.270 nan 0.000 0.436 198 A N 1.201 124.025 122.820 0.007 0.000 1.892 198 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 198 A C 2.193 179.811 177.584 0.058 0.000 1.188 198 A CA 1.833 53.886 52.037 0.027 0.000 0.631 198 A CB -0.654 18.361 19.000 0.025 0.000 0.822 198 A HN 0.408 nan 8.150 nan 0.000 0.447 199 R N -1.343 119.215 120.500 0.097 0.000 2.096 199 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 199 R C 1.948 178.335 176.300 0.145 0.000 1.127 199 R CA 1.637 57.832 56.100 0.157 0.000 0.968 199 R CB -0.218 30.217 30.300 0.226 0.000 0.861 199 R HN 0.437 nan 8.270 nan 0.000 0.440 200 M N 0.119 119.797 119.600 0.130 0.000 2.476 200 M HA -0.078 4.402 4.480 -0.001 0.000 0.262 200 M C 0.796 177.133 176.300 0.061 0.000 1.079 200 M CA 1.492 56.860 55.300 0.113 0.000 1.104 200 M CB -0.114 32.562 32.600 0.125 0.000 1.409 200 M HN 0.184 nan 8.290 nan 0.000 0.467 201 E N -0.727 119.498 120.200 0.042 0.000 2.498 201 E HA 0.027 4.377 4.350 -0.001 0.000 0.203 201 E C 1.749 178.350 176.600 0.002 0.000 1.013 201 E CA 0.293 56.704 56.400 0.018 0.000 0.927 201 E CB 0.345 30.052 29.700 0.012 0.000 1.012 201 E HN 0.422 nan 8.360 nan 0.000 0.482 202 S N -0.318 115.383 115.700 0.002 0.000 2.439 202 S HA 0.069 4.539 4.470 -0.001 0.000 0.224 202 S C 1.865 176.426 174.600 -0.065 0.000 1.029 202 S CA 0.490 58.670 58.200 -0.034 0.000 0.946 202 S CB -0.041 63.132 63.200 -0.044 0.000 0.797 202 S HN 0.266 nan 8.310 nan 0.000 0.504 203 G N 1.531 110.300 108.800 -0.051 0.000 2.258 203 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.274 203 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.274 203 G C 0.479 175.286 174.900 -0.155 0.000 1.021 203 G CA 0.680 45.735 45.100 -0.075 0.000 0.798 203 G HN 0.635 nan 8.290 nan 0.000 0.507 204 Q N -1.569 118.073 119.800 -0.263 0.000 2.389 204 Q HA 0.201 4.540 4.340 -0.001 0.000 0.204 204 Q C 0.260 175.836 176.000 -0.707 0.000 0.944 204 Q CA 0.539 56.030 55.803 -0.520 0.000 0.908 204 Q CB 0.177 28.479 28.738 -0.727 0.000 1.002 204 Q HN 0.724 nan 8.270 nan 0.000 0.493 205 Y N -1.014 119.233 120.300 -0.087 0.000 2.605 205 Y HA 0.439 4.989 4.550 -0.001 0.000 0.343 205 Y C -0.365 175.388 175.900 -0.245 0.000 1.036 205 Y CA -1.398 56.609 58.100 -0.156 0.000 1.065 205 Y CB 1.055 39.455 38.460 -0.100 0.000 1.288 205 Y HN -0.252 nan 8.280 nan 0.000 0.481 206 R N 0.661 120.996 120.500 -0.275 0.000 2.489 206 R HA 0.344 4.684 4.340 -0.001 0.000 0.287 206 R C -1.174 174.965 176.300 -0.268 0.000 1.053 206 R CA 0.110 55.917 56.100 -0.488 0.000 1.036 206 R CB 0.387 29.988 30.300 -1.165 0.000 0.966 206 R HN 0.636 nan 8.270 nan 0.000 0.432 207 C N 5.473 124.707 119.300 -0.110 0.000 2.442 207 C HA 0.349 4.809 4.460 -0.001 0.000 0.335 207 C C 0.719 175.652 174.990 -0.096 0.000 1.134 207 C CA -0.656 58.339 59.018 -0.039 0.000 1.344 207 C CB -0.072 27.666 27.740 -0.004 0.000 1.956 207 C HN 0.975 nan 8.230 nan 0.000 0.438 208 L N 3.063 124.159 121.223 -0.212 0.000 2.354 208 L HA 0.412 4.751 4.340 -0.001 0.000 0.212 208 L C 0.818 177.481 176.870 -0.344 0.000 1.091 208 L CA 1.207 55.849 54.840 -0.331 0.000 0.828 208 L CB -0.099 41.587 42.059 -0.621 0.000 0.973 208 L HN 0.727 nan 8.230 nan 0.000 0.461 209 D N -2.801 117.345 120.400 -0.423 0.000 2.692 209 D HA 0.024 4.663 4.640 -0.001 0.000 0.290 209 D C -0.110 175.975 176.300 -0.358 0.000 1.281 209 D CA -0.536 53.178 54.000 -0.476 0.000 0.804 209 D CB 0.446 40.696 40.800 -0.917 0.000 1.331 209 D HN 0.002 nan 8.370 nan 0.000 0.432 210 W N 1.047 122.304 121.300 -0.071 0.000 2.465 210 W HA -0.007 4.652 4.660 -0.001 0.000 0.268 210 W C 1.176 177.775 176.519 0.133 0.000 1.242 210 W CA 0.360 57.742 57.345 0.062 0.000 1.248 210 W CB -0.777 28.762 29.460 0.131 0.000 1.118 210 W HN 0.507 nan 8.180 nan 0.000 0.587 211 W N -1.246 119.787 121.300 -0.444 0.000 3.278 211 W HA 0.345 5.005 4.660 -0.000 0.000 0.308 211 W C -0.481 175.983 176.519 -0.093 0.000 1.253 211 W CA -0.741 56.378 57.345 -0.376 0.000 1.759 211 W CB -1.375 27.507 29.460 -0.963 0.000 1.093 211 W HN -0.162 nan 8.180 nan 0.000 0.648 212 F N 2.500 122.083 119.950 -0.611 0.000 2.686 212 F HA 0.470 4.997 4.527 -0.001 0.000 0.365 212 F C -0.833 174.865 175.800 -0.169 0.000 1.196 212 F CA -0.414 57.330 58.000 -0.426 0.000 1.198 212 F CB 0.239 38.719 39.000 -0.866 0.000 1.454 212 F HN -0.322 nan 8.300 nan 0.000 0.539 213 C N 4.707 124.178 119.300 0.285 0.000 2.454 213 C HA 0.631 5.091 4.460 -0.001 0.000 0.336 213 C C -0.706 174.464 174.990 0.300 0.000 1.189 213 C CA -0.476 58.675 59.018 0.221 0.000 1.877 213 C CB 1.176 28.926 27.740 0.018 0.000 2.348 213 C HN 0.907 nan 8.230 nan 0.000 0.508 214 W N 1.969 123.297 121.300 0.047 0.000 3.018 214 W HA 0.721 5.380 4.660 -0.001 0.000 0.352 214 W C -1.633 174.944 176.519 0.097 0.000 1.230 214 W CA -0.785 56.592 57.345 0.053 0.000 1.162 214 W CB 0.829 30.380 29.460 0.151 0.000 1.483 214 W HN 0.715 nan 8.180 nan 0.000 0.584 215 D N -0.718 119.828 120.400 0.243 0.000 2.768 215 D HA 0.391 5.030 4.640 -0.001 0.000 0.327 215 D C -0.951 175.503 176.300 0.257 0.000 1.302 215 D CA -0.403 53.646 54.000 0.082 0.000 0.897 215 D CB 1.258 42.157 40.800 0.166 0.000 1.420 215 D HN 0.330 nan 8.370 nan 0.000 0.494 216 T N -2.309 112.347 114.554 0.170 0.000 3.410 216 T HA 0.462 4.811 4.350 -0.001 0.000 0.328 216 T C -1.960 172.827 174.700 0.144 0.000 1.567 216 T CA -0.826 61.401 62.100 0.211 0.000 1.626 216 T CB 0.793 69.780 68.868 0.197 0.000 0.939 216 T HN 0.328 nan 8.240 nan 0.000 0.656 217 P HA 0.353 nan 4.420 nan 0.000 0.245 217 P C 0.609 177.967 177.300 0.096 0.000 1.203 217 P CA -0.145 63.014 63.100 0.099 0.000 0.792 217 P CB 0.060 31.813 31.700 0.088 0.000 0.997 218 A N 1.343 124.243 122.820 0.134 0.000 2.477 218 A HA 0.383 4.703 4.320 -0.001 0.000 0.246 218 A C 0.894 178.546 177.584 0.114 0.000 1.078 218 A CA -0.097 52.026 52.037 0.144 0.000 0.770 218 A CB -0.132 19.037 19.000 0.282 0.000 1.011 218 A HN 0.359 nan 8.150 nan 0.000 0.494 219 S N 1.868 117.617 115.700 0.082 0.000 2.589 219 S HA 0.133 4.602 4.470 -0.001 0.000 0.265 219 S C 1.253 175.883 174.600 0.050 0.000 1.342 219 S CA 0.256 58.489 58.200 0.055 0.000 1.005 219 S CB 0.583 63.803 63.200 0.033 0.000 0.909 219 S HN 0.877 nan 8.310 nan 0.000 0.555 220 R N 0.939 121.453 120.500 0.023 0.000 2.096 220 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 220 R C 1.138 177.427 176.300 -0.018 0.000 1.127 220 R CA 2.222 58.322 56.100 -0.000 0.000 0.968 220 R CB -0.879 29.415 30.300 -0.010 0.000 0.861 220 R HN 0.844 nan 8.270 nan 0.000 0.440 221 D N 0.698 121.091 120.400 -0.013 0.000 2.104 221 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 221 D C 1.484 177.763 176.300 -0.034 0.000 0.994 221 D CA 1.715 55.697 54.000 -0.030 0.000 0.830 221 D CB -0.215 40.573 40.800 -0.020 0.000 0.959 221 D HN 0.278 nan 8.370 nan 0.000 0.452 222 D N 0.223 120.631 120.400 0.012 0.000 2.126 222 D HA -0.153 4.487 4.640 -0.001 0.000 0.190 222 D C 2.261 178.609 176.300 0.079 0.000 1.001 222 D CA 0.863 54.907 54.000 0.073 0.000 0.841 222 D CB -0.509 40.379 40.800 0.146 0.000 0.949 222 D HN 0.121 nan 8.370 nan 0.000 0.446 223 V N 0.921 120.854 119.914 0.031 0.000 2.307 223 V HA -0.177 3.943 4.120 -0.001 0.000 0.245 223 V C 2.308 178.257 176.094 -0.242 0.000 1.045 223 V CA 1.606 63.821 62.300 -0.141 0.000 1.024 223 V CB -0.400 31.353 31.823 -0.116 0.000 0.651 223 V HN 0.182 nan 8.190 nan 0.000 0.449 224 E N -0.554 119.542 120.200 -0.173 0.000 2.158 224 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 224 E C 2.298 178.746 176.600 -0.253 0.000 0.982 224 E CA 0.598 56.882 56.400 -0.193 0.000 0.823 224 E CB -0.024 29.597 29.700 -0.130 0.000 0.766 224 E HN 0.547 nan 8.360 nan 0.000 0.468 225 E N 0.873 120.921 120.200 -0.253 0.000 2.058 225 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 225 E C 2.117 178.234 176.600 -0.805 0.000 0.997 225 E CA 1.140 57.291 56.400 -0.415 0.000 0.801 225 E CB -0.299 29.241 29.700 -0.266 0.000 0.746 225 E HN 0.220 nan 8.360 nan 0.000 0.450 226 A N 1.398 123.897 122.820 -0.535 0.000 1.908 226 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 226 A C 2.227 179.554 177.584 -0.428 0.000 1.181 226 A CA 1.906 53.670 52.037 -0.456 0.000 0.627 226 A CB -0.499 18.431 19.000 -0.117 0.000 0.818 226 A HN 0.145 nan 8.150 nan 0.000 0.445 227 R N -0.738 119.526 120.500 -0.393 0.000 2.093 227 R HA -0.034 4.306 4.340 -0.001 0.000 0.224 227 R C 2.404 178.557 176.300 -0.245 0.000 1.101 227 R CA 1.025 56.953 56.100 -0.287 0.000 0.979 227 R CB -0.281 29.856 30.300 -0.272 0.000 0.877 227 R HN 0.541 nan 8.270 nan 0.000 0.441 228 R N -0.086 120.230 120.500 -0.307 0.000 2.117 228 R HA -0.211 4.129 4.340 -0.001 0.000 0.243 228 R C 1.707 177.924 176.300 -0.137 0.000 1.143 228 R CA 2.016 57.977 56.100 -0.231 0.000 0.968 228 R CB -0.464 29.687 30.300 -0.248 0.000 0.863 228 R HN 0.414 nan 8.270 nan 0.000 0.444 229 Y N 0.431 120.665 120.300 -0.110 0.000 2.165 229 Y HA -0.258 4.292 4.550 -0.001 0.000 0.286 229 Y C 2.338 178.177 175.900 -0.101 0.000 1.155 229 Y CA 0.810 58.839 58.100 -0.119 0.000 1.164 229 Y CB -0.170 38.208 38.460 -0.135 0.000 0.978 229 Y HN 0.079 nan 8.280 nan 0.000 0.513 230 L N -0.489 120.755 121.223 0.036 0.000 2.095 230 L HA -0.112 4.228 4.340 -0.001 0.000 0.204 230 L C 2.599 179.454 176.870 -0.024 0.000 1.080 230 L CA 0.824 55.663 54.840 -0.001 0.000 0.759 230 L CB -0.514 41.525 42.059 -0.032 0.000 0.914 230 L HN 0.098 nan 8.230 nan 0.000 0.439 231 R N 0.789 121.261 120.500 -0.047 0.000 2.133 231 R HA -0.281 4.059 4.340 -0.001 0.000 0.245 231 R C 2.490 178.773 176.300 -0.028 0.000 1.137 231 R CA 2.306 58.379 56.100 -0.045 0.000 0.947 231 R CB -0.289 29.975 30.300 -0.061 0.000 0.865 231 R HN 0.191 nan 8.270 nan 0.000 0.437 232 R N -0.311 120.178 120.500 -0.018 0.000 2.073 232 R HA -0.121 4.219 4.340 -0.001 0.000 0.234 232 R C 2.159 178.450 176.300 -0.015 0.000 1.134 232 R CA 1.644 57.737 56.100 -0.012 0.000 0.952 232 R CB -0.443 29.857 30.300 -0.000 0.000 0.850 232 R HN 0.351 nan 8.270 nan 0.000 0.433 233 A N 0.773 123.583 122.820 -0.016 0.000 1.917 233 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 233 A C 2.344 179.918 177.584 -0.017 0.000 1.182 233 A CA 1.925 53.948 52.037 -0.023 0.000 0.633 233 A CB -0.846 18.140 19.000 -0.024 0.000 0.819 233 A HN 0.583 nan 8.150 nan 0.000 0.448 234 A N -0.905 121.905 122.820 -0.016 0.000 2.067 234 A HA 0.080 4.399 4.320 -0.001 0.000 0.217 234 A C 1.088 178.665 177.584 -0.012 0.000 1.156 234 A CA 0.595 52.624 52.037 -0.014 0.000 0.683 234 A CB -0.216 18.773 19.000 -0.018 0.000 0.808 234 A HN 0.615 nan 8.150 nan 0.000 0.455 235 E N 0.852 121.045 120.200 -0.012 0.000 2.316 235 E HA 0.164 4.514 4.350 -0.001 0.000 0.275 235 E C -0.059 176.539 176.600 -0.002 0.000 1.029 235 E CA -0.442 55.953 56.400 -0.009 0.000 0.871 235 E CB 0.486 30.180 29.700 -0.010 0.000 1.022 235 E HN 0.272 nan 8.360 nan 0.000 0.418 236 K N 5.445 125.846 120.400 0.001 0.000 2.379 236 K HA 0.152 4.472 4.320 -0.001 0.000 0.284 236 K C -2.212 174.394 176.600 0.011 0.000 1.044 236 K CA -1.431 54.861 56.287 0.008 0.000 0.974 236 K CB 0.391 32.898 32.500 0.010 0.000 0.962 236 K HN 0.286 nan 8.250 nan 0.000 0.474 237 P HA -0.034 nan 4.420 nan 0.000 0.265 237 P C -0.138 177.174 177.300 0.020 0.000 1.193 237 P CA -0.053 63.059 63.100 0.020 0.000 0.765 237 P CB 0.977 32.696 31.700 0.032 0.000 0.823 238 A N 4.020 126.848 122.820 0.015 0.000 1.828 238 A HA -0.127 4.193 4.320 -0.001 0.000 0.215 238 A C 0.942 178.534 177.584 0.014 0.000 1.203 238 A CA 1.347 53.391 52.037 0.011 0.000 0.614 238 A CB -0.541 18.463 19.000 0.005 0.000 0.844 238 A HN 0.549 nan 8.150 nan 0.000 0.445 239 K N 0.291 120.699 120.400 0.013 0.000 2.235 239 K HA 0.563 4.883 4.320 -0.001 0.000 0.266 239 K C -1.159 175.458 176.600 0.027 0.000 0.980 239 K CA -0.406 55.886 56.287 0.009 0.000 0.849 239 K CB 0.851 33.349 32.500 -0.003 0.000 1.098 239 K HN 0.379 nan 8.250 nan 0.000 0.445 240 L N 5.643 126.893 121.223 0.045 0.000 2.426 240 L HA 0.081 4.421 4.340 -0.001 0.000 0.271 240 L C 1.531 178.449 176.870 0.080 0.000 1.169 240 L CA -0.210 54.693 54.840 0.104 0.000 0.836 240 L CB 0.590 42.786 42.059 0.227 0.000 1.112 240 L HN 0.715 nan 8.230 nan 0.000 0.465 241 L N 2.395 123.688 121.223 0.117 0.000 2.201 241 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 241 L C 2.252 179.191 176.870 0.115 0.000 1.105 241 L CA 1.247 56.143 54.840 0.094 0.000 0.775 241 L CB -0.500 41.619 42.059 0.099 0.000 0.913 241 L HN 0.756 nan 8.230 nan 0.000 0.440 242 Y N 0.439 120.766 120.300 0.046 0.000 2.224 242 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 242 Y C 2.148 178.070 175.900 0.037 0.000 1.146 242 Y CA 1.073 59.204 58.100 0.052 0.000 1.182 242 Y CB -0.668 37.831 38.460 0.065 0.000 0.983 242 Y HN 0.114 nan 8.280 nan 0.000 0.524 243 E N 0.510 120.294 120.200 -0.692 0.000 2.169 243 E HA -0.251 4.099 4.350 -0.001 0.000 0.202 243 E C 0.996 177.448 176.600 -0.247 0.000 1.016 243 E CA 1.911 57.970 56.400 -0.568 0.000 0.817 243 E CB -0.165 29.304 29.700 -0.384 0.000 0.736 243 E HN 0.769 nan 8.360 nan 0.000 0.462 244 E N -0.508 119.608 120.200 -0.141 0.000 2.548 244 E HA 0.296 4.646 4.350 -0.001 0.000 0.206 244 E C -0.137 176.431 176.600 -0.053 0.000 1.005 244 E CA 0.048 56.399 56.400 -0.082 0.000 0.951 244 E CB 0.958 30.620 29.700 -0.062 0.000 1.035 244 E HN 0.193 nan 8.360 nan 0.000 0.470 245 A N 0.000 122.804 122.820 -0.027 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 245 A CA 0.000 52.041 52.037 0.006 0.000 0.836 245 A CB 0.000 19.053 19.000 0.088 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486