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 2nug_1_A DATA FIRST_RESID 3 DATA SEQUENCE MLEQLEKKLG YTFKDKSLLE KALTHVSYSK KEHYETLEFL GDALVNFFIV DATA SEQUENCE DLLVQYSPNK REGFLSPLKA YLISEEFFNL LAQKLELHKF IRIKRGKINE DATA SEQUENCE TIIGDVFEAL WAAVYIDSGR DANFTRELFY KLFKEDILSA IKEGRVKKDY DATA SEQUENCE KTILQEITQK RWKERPEYRL ISVEGPHHKK KFIVEAKIKE YRTLGEGKSK DATA SEQUENCE KEAEQRAAEE LIKLLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.402 176.300 0.169 0.000 1.140 3 M CA 0.000 55.389 55.300 0.148 0.000 0.988 3 M CB 0.000 32.653 32.600 0.088 0.000 1.302 4 L N 2.047 123.303 121.223 0.055 0.000 2.127 4 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 4 L C 1.671 178.483 176.870 -0.097 0.000 1.089 4 L CA 1.787 56.588 54.840 -0.066 0.000 0.757 4 L CB -0.535 41.472 42.059 -0.087 0.000 0.899 4 L HN 0.783 nan 8.230 nan 0.000 0.434 5 E N -0.424 119.758 120.200 -0.030 0.000 2.118 5 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 5 E C 2.296 178.878 176.600 -0.030 0.000 0.992 5 E CA 0.893 57.277 56.400 -0.027 0.000 0.804 5 E CB -0.027 29.672 29.700 -0.002 0.000 0.741 5 E HN 0.473 nan 8.360 nan 0.000 0.458 6 Q N 0.279 120.088 119.800 0.014 0.000 2.119 6 Q HA -0.139 4.201 4.340 -0.001 0.000 0.201 6 Q C 2.307 178.250 176.000 -0.095 0.000 0.972 6 Q CA 0.791 56.627 55.803 0.056 0.000 0.847 6 Q CB -0.311 28.575 28.738 0.246 0.000 0.903 6 Q HN 0.251 nan 8.270 nan 0.000 0.433 7 L N 1.323 122.283 121.223 -0.439 0.000 2.072 7 L HA -0.100 4.240 4.340 -0.001 0.000 0.205 7 L C 1.845 178.543 176.870 -0.287 0.000 1.079 7 L CA 1.728 56.137 54.840 -0.717 0.000 0.752 7 L CB -0.425 40.902 42.059 -1.219 0.000 0.906 7 L HN 0.128 nan 8.230 nan 0.000 0.436 8 E N -0.408 119.689 120.200 -0.171 0.000 2.110 8 E HA -0.285 4.064 4.350 -0.001 0.000 0.193 8 E C 2.082 178.671 176.600 -0.018 0.000 0.988 8 E CA 1.321 57.702 56.400 -0.032 0.000 0.804 8 E CB -0.146 29.552 29.700 -0.003 0.000 0.745 8 E HN 0.478 nan 8.360 nan 0.000 0.458 9 K N 1.441 121.821 120.400 -0.033 0.000 2.057 9 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 9 K C 1.882 178.481 176.600 -0.002 0.000 1.050 9 K CA 1.205 57.487 56.287 -0.007 0.000 0.935 9 K CB 0.145 32.647 32.500 0.003 0.000 0.715 9 K HN -0.074 nan 8.250 nan 0.000 0.439 10 K N 0.394 120.784 120.400 -0.017 0.000 2.097 10 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 10 K C 2.072 178.665 176.600 -0.012 0.000 1.050 10 K CA 1.079 57.366 56.287 -0.001 0.000 0.938 10 K CB -0.011 32.497 32.500 0.014 0.000 0.718 10 K HN 0.157 nan 8.250 nan 0.000 0.442 11 L N -0.407 120.802 121.223 -0.024 0.000 2.156 11 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 11 L C 1.230 178.122 176.870 0.036 0.000 1.095 11 L CA 0.875 55.706 54.840 -0.014 0.000 0.770 11 L CB -0.273 41.771 42.059 -0.024 0.000 0.914 11 L HN 0.506 nan 8.230 nan 0.000 0.439 12 G N -0.890 107.944 108.800 0.056 0.000 2.149 12 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.235 12 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.235 12 G C -0.304 174.709 174.900 0.188 0.000 1.018 12 G CA 0.078 45.228 45.100 0.083 0.000 0.728 12 G HN 0.304 nan 8.290 nan 0.000 0.508 13 Y N 0.396 120.713 120.300 0.029 0.000 2.441 13 Y HA 0.607 5.156 4.550 -0.001 0.000 0.334 13 Y C -0.320 175.600 175.900 0.033 0.000 1.061 13 Y CA -0.528 57.596 58.100 0.040 0.000 1.032 13 Y CB 1.731 40.210 38.460 0.032 0.000 1.266 13 Y HN 0.126 nan 8.280 nan 0.000 0.441 14 T N 7.167 121.307 114.554 -0.690 0.000 2.758 14 T HA 0.402 4.751 4.350 -0.001 0.000 0.285 14 T C -0.719 173.502 174.700 -0.798 0.000 0.981 14 T CA -0.236 61.575 62.100 -0.480 0.000 0.965 14 T CB -0.008 68.690 68.868 -0.283 0.000 0.927 14 T HN 0.356 nan 8.240 nan 0.000 0.448 15 F N 2.403 122.080 119.950 -0.455 0.000 2.459 15 F HA 0.296 4.823 4.527 -0.001 0.000 0.346 15 F C 1.658 177.350 175.800 -0.179 0.000 1.128 15 F CA -0.422 57.431 58.000 -0.244 0.000 1.268 15 F CB 0.975 39.948 39.000 -0.044 0.000 1.161 15 F HN 0.518 nan 8.300 nan 0.000 0.583 16 K N 0.623 121.040 120.400 0.029 0.000 2.128 16 K HA -0.069 4.251 4.320 -0.001 0.000 0.202 16 K C 0.037 176.682 176.600 0.074 0.000 1.050 16 K CA 0.790 57.083 56.287 0.010 0.000 0.966 16 K CB 0.099 32.589 32.500 -0.017 0.000 0.759 16 K HN 0.546 nan 8.250 nan 0.000 0.454 17 D N 1.218 121.710 120.400 0.152 0.000 2.473 17 D HA 0.077 4.716 4.640 -0.001 0.000 0.226 17 D C 0.275 176.663 176.300 0.147 0.000 1.089 17 D CA -0.163 53.914 54.000 0.128 0.000 0.883 17 D CB 1.086 41.957 40.800 0.118 0.000 1.029 17 D HN -0.036 nan 8.370 nan 0.000 0.517 18 K N 1.261 121.698 120.400 0.062 0.000 2.211 18 K HA -0.116 4.204 4.320 -0.001 0.000 0.204 18 K C 1.773 178.328 176.600 -0.075 0.000 1.047 18 K CA 0.755 57.025 56.287 -0.029 0.000 0.935 18 K CB -0.460 32.023 32.500 -0.028 0.000 0.728 18 K HN 0.474 nan 8.250 nan 0.000 0.452 19 S N 0.744 116.433 115.700 -0.019 0.000 2.447 19 S HA -0.088 4.382 4.470 -0.001 0.000 0.233 19 S C 1.947 176.531 174.600 -0.028 0.000 1.006 19 S CA 0.476 58.664 58.200 -0.021 0.000 0.957 19 S CB -0.211 62.990 63.200 0.001 0.000 0.773 19 S HN 0.099 nan 8.310 nan 0.000 0.507 20 L N 0.804 122.024 121.223 -0.004 0.000 2.072 20 L HA 0.234 4.573 4.340 -0.001 0.000 0.205 20 L C 2.272 179.072 176.870 -0.116 0.000 1.079 20 L CA 1.329 56.187 54.840 0.031 0.000 0.752 20 L CB -1.053 41.128 42.059 0.203 0.000 0.906 20 L HN 0.438 nan 8.230 nan 0.000 0.436 21 L N -0.527 120.432 121.223 -0.440 0.000 2.056 21 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 21 L C 2.343 179.034 176.870 -0.299 0.000 1.078 21 L CA 1.664 56.080 54.840 -0.708 0.000 0.749 21 L CB -0.691 40.633 42.059 -1.224 0.000 0.901 21 L HN 0.357 nan 8.230 nan 0.000 0.433 22 E N -0.420 119.667 120.200 -0.188 0.000 2.085 22 E HA -0.293 4.057 4.350 -0.001 0.000 0.194 22 E C 2.156 178.760 176.600 0.005 0.000 0.994 22 E CA 1.432 57.793 56.400 -0.064 0.000 0.801 22 E CB -0.166 29.517 29.700 -0.029 0.000 0.743 22 E HN 0.467 nan 8.360 nan 0.000 0.453 23 K N 0.670 121.072 120.400 0.003 0.000 2.057 23 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 23 K C 2.133 178.810 176.600 0.127 0.000 1.049 23 K CA 1.174 57.492 56.287 0.053 0.000 0.931 23 K CB -0.112 32.403 32.500 0.024 0.000 0.714 23 K HN 0.073 nan 8.250 nan 0.000 0.440 24 A N 0.717 123.586 122.820 0.083 0.000 2.019 24 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 24 A C 1.848 179.523 177.584 0.152 0.000 1.164 24 A CA 1.197 53.305 52.037 0.119 0.000 0.644 24 A CB -0.348 18.656 19.000 0.007 0.000 0.805 24 A HN 0.319 nan 8.150 nan 0.000 0.449 25 L N -0.600 120.693 121.223 0.118 0.000 2.567 25 L HA 0.081 4.420 4.340 -0.001 0.000 0.225 25 L C 0.027 177.039 176.870 0.238 0.000 1.119 25 L CA 0.027 54.952 54.840 0.142 0.000 0.871 25 L CB 0.010 42.112 42.059 0.072 0.000 1.036 25 L HN 0.101 nan 8.230 nan 0.000 0.459 26 T N -0.217 114.508 114.554 0.284 0.000 2.744 26 T HA 0.177 4.527 4.350 -0.001 0.000 0.291 26 T C -0.160 174.695 174.700 0.257 0.000 0.957 26 T CA -0.325 61.934 62.100 0.266 0.000 1.002 26 T CB 0.866 69.866 68.868 0.219 0.000 0.919 26 T HN 0.078 nan 8.240 nan 0.000 0.468 27 H N 2.860 122.009 119.070 0.131 0.000 2.629 27 H HA 0.159 4.714 4.556 -0.001 0.000 0.357 27 H C 1.230 176.511 175.328 -0.079 0.000 1.121 27 H CA -0.266 55.743 56.048 -0.064 0.000 1.406 27 H CB 1.307 31.111 29.762 0.069 0.000 1.456 27 H HN 0.453 nan 8.280 nan 0.000 0.579 28 V N 4.048 123.443 119.914 -0.865 0.000 2.568 28 V HA -0.257 3.863 4.120 -0.001 0.000 0.253 28 V C 2.191 178.139 176.094 -0.244 0.000 1.072 28 V CA 2.568 64.486 62.300 -0.637 0.000 1.084 28 V CB -0.645 30.572 31.823 -1.011 0.000 0.676 28 V HN 0.873 nan 8.190 nan 0.000 0.469 29 S N -1.802 113.876 115.700 -0.036 0.000 2.481 29 S HA -0.162 4.307 4.470 -0.001 0.000 0.231 29 S C 1.855 176.596 174.600 0.235 0.000 0.996 29 S CA 1.320 59.638 58.200 0.198 0.000 0.942 29 S CB -0.531 62.904 63.200 0.391 0.000 0.768 29 S HN 0.720 nan 8.310 nan 0.000 0.520 30 Y N 1.698 122.058 120.300 0.101 0.000 2.503 30 Y HA 0.445 4.995 4.550 -0.001 0.000 0.277 30 Y C 0.868 176.796 175.900 0.047 0.000 1.102 30 Y CA 0.104 58.251 58.100 0.079 0.000 1.261 30 Y CB 0.462 38.986 38.460 0.107 0.000 1.096 30 Y HN 0.391 nan 8.280 nan 0.000 0.546 31 S N -0.272 115.503 115.700 0.124 0.000 2.626 31 S HA 0.299 4.769 4.470 -0.001 0.000 0.275 31 S C -0.144 174.519 174.600 0.105 0.000 1.175 31 S CA -0.763 57.478 58.200 0.067 0.000 0.982 31 S CB 0.795 64.052 63.200 0.096 0.000 1.093 31 S HN 0.060 nan 8.310 nan 0.000 0.472 32 K N 3.296 123.740 120.400 0.073 0.000 2.400 32 K HA 0.128 4.447 4.320 -0.001 0.000 0.194 32 K C 1.524 178.219 176.600 0.158 0.000 1.033 32 K CA 0.322 56.678 56.287 0.115 0.000 1.021 32 K CB 0.091 32.610 32.500 0.031 0.000 0.808 32 K HN 0.652 nan 8.250 nan 0.000 0.505 33 K N 1.257 121.703 120.400 0.076 0.000 2.108 33 K HA 0.024 4.344 4.320 -0.001 0.000 0.204 33 K C -0.108 176.442 176.600 -0.083 0.000 1.036 33 K CA 0.643 56.931 56.287 0.001 0.000 0.965 33 K CB 0.514 33.010 32.500 -0.008 0.000 0.804 33 K HN -0.053 nan 8.250 nan 0.000 0.454 34 E N 1.260 121.431 120.200 -0.049 0.000 2.256 34 E HA 0.138 4.487 4.350 -0.001 0.000 0.243 34 E C -1.269 175.308 176.600 -0.039 0.000 0.925 34 E CA -0.470 55.874 56.400 -0.094 0.000 0.748 34 E CB 1.063 30.746 29.700 -0.028 0.000 1.206 34 E HN 0.412 nan 8.360 nan 0.000 0.428 35 H N -1.127 117.928 119.070 -0.026 0.000 2.906 35 H HA 0.234 4.789 4.556 -0.001 0.000 0.337 35 H C 0.107 175.422 175.328 -0.021 0.000 1.257 35 H CA -1.081 54.920 56.048 -0.078 0.000 1.192 35 H CB 0.116 29.738 29.762 -0.232 0.000 1.912 35 H HN 0.347 nan 8.280 nan 0.000 0.573 36 Y N -1.008 119.432 120.300 0.234 0.000 2.490 36 Y HA 0.282 4.831 4.550 -0.001 0.000 0.281 36 Y C 1.285 177.309 175.900 0.206 0.000 1.174 36 Y CA -0.167 58.033 58.100 0.167 0.000 1.295 36 Y CB -0.382 38.163 38.460 0.142 0.000 1.062 36 Y HN 0.509 nan 8.280 nan 0.000 0.522 37 E N 0.896 121.318 120.200 0.370 0.000 2.097 37 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 37 E C 1.751 178.526 176.600 0.292 0.000 1.000 37 E CA 1.986 58.584 56.400 0.331 0.000 0.804 37 E CB -0.561 29.253 29.700 0.191 0.000 0.740 37 E HN 0.583 nan 8.360 nan 0.000 0.454 38 T N 1.574 116.255 114.554 0.211 0.000 2.896 38 T HA 0.012 4.361 4.350 -0.001 0.000 0.263 38 T C 2.157 177.010 174.700 0.256 0.000 1.050 38 T CA 0.440 62.653 62.100 0.188 0.000 1.140 38 T CB -0.128 68.795 68.868 0.093 0.000 0.877 38 T HN 0.059 nan 8.240 nan 0.000 0.457 39 L N 0.945 122.302 121.223 0.225 0.000 2.083 39 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 39 L C 2.835 179.834 176.870 0.215 0.000 1.083 39 L CA 1.292 56.257 54.840 0.208 0.000 0.752 39 L CB -0.457 41.713 42.059 0.185 0.000 0.899 39 L HN 0.323 nan 8.230 nan 0.000 0.433 40 E N 0.196 120.561 120.200 0.274 0.000 2.077 40 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 40 E C 2.180 178.925 176.600 0.242 0.000 0.989 40 E CA 1.287 57.832 56.400 0.241 0.000 0.800 40 E CB -0.085 29.807 29.700 0.320 0.000 0.746 40 E HN 0.386 nan 8.360 nan 0.000 0.452 41 F N 1.428 121.452 119.950 0.122 0.000 2.095 41 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 41 F C 2.119 177.952 175.800 0.055 0.000 1.104 41 F CA 1.450 59.502 58.000 0.086 0.000 1.232 41 F CB -0.452 38.597 39.000 0.081 0.000 0.987 41 F HN 0.135 nan 8.300 nan 0.000 0.475 42 L N 0.606 121.867 121.223 0.063 0.000 2.056 42 L HA 0.125 4.465 4.340 -0.001 0.000 0.207 42 L C 2.435 179.236 176.870 -0.116 0.000 1.078 42 L CA 2.156 56.951 54.840 -0.075 0.000 0.749 42 L CB -1.607 40.503 42.059 0.085 0.000 0.901 42 L HN 0.189 nan 8.230 nan 0.000 0.433 43 G N -0.876 107.910 108.800 -0.024 0.000 2.442 43 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.219 43 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.219 43 G C 1.284 176.115 174.900 -0.115 0.000 1.141 43 G CA 0.971 46.036 45.100 -0.058 0.000 0.763 43 G HN 0.556 nan 8.290 nan 0.000 0.554 44 D N 0.747 121.116 120.400 -0.052 0.000 2.104 44 D HA -0.027 4.613 4.640 -0.001 0.000 0.194 44 D C 2.640 178.867 176.300 -0.123 0.000 0.994 44 D CA 1.757 55.748 54.000 -0.016 0.000 0.830 44 D CB -0.335 40.470 40.800 0.010 0.000 0.959 44 D HN 0.245 nan 8.370 nan 0.000 0.452 45 A N -0.294 122.393 122.820 -0.221 0.000 1.930 45 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 45 A C 2.171 179.582 177.584 -0.289 0.000 1.175 45 A CA 1.240 53.131 52.037 -0.243 0.000 0.627 45 A CB -0.853 17.966 19.000 -0.301 0.000 0.815 45 A HN 0.402 nan 8.150 nan 0.000 0.443 46 L N -0.155 120.826 121.223 -0.402 0.000 2.005 46 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 46 L C 2.387 178.608 176.870 -1.082 0.000 1.072 46 L CA 1.967 56.402 54.840 -0.675 0.000 0.744 46 L CB -0.451 41.192 42.059 -0.692 0.000 0.895 46 L HN 0.143 nan 8.230 nan 0.000 0.433 47 V N 0.346 119.740 119.914 -0.867 0.000 2.427 47 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 47 V C 2.356 178.182 176.094 -0.448 0.000 1.051 47 V CA 1.709 63.473 62.300 -0.893 0.000 1.048 47 V CB -1.018 30.454 31.823 -0.584 0.000 0.666 47 V HN 0.500 nan 8.190 nan 0.000 0.456 48 N N 0.209 118.788 118.700 -0.203 0.000 2.104 48 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 48 N C 1.635 177.112 175.510 -0.056 0.000 1.024 48 N CA 1.662 54.678 53.050 -0.057 0.000 0.853 48 N CB -0.572 37.895 38.487 -0.032 0.000 1.008 48 N HN 0.556 nan 8.380 nan 0.000 0.424 49 F N 1.189 120.982 119.950 -0.262 0.000 2.134 49 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 49 F C 1.823 177.612 175.800 -0.018 0.000 1.097 49 F CA 1.050 58.950 58.000 -0.167 0.000 1.264 49 F CB -0.577 38.280 39.000 -0.237 0.000 1.001 49 F HN -0.148 nan 8.300 nan 0.000 0.479 50 F N 0.810 120.355 119.950 -0.675 0.000 2.095 50 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 50 F C 2.500 178.141 175.800 -0.266 0.000 1.104 50 F CA 0.794 58.349 58.000 -0.742 0.000 1.232 50 F CB -1.497 36.911 39.000 -0.986 0.000 0.987 50 F HN 0.012 nan 8.300 nan 0.000 0.475 51 I N -0.515 120.069 120.570 0.023 0.000 2.202 51 I HA -0.197 3.972 4.170 -0.001 0.000 0.242 51 I C 2.570 178.723 176.117 0.060 0.000 1.091 51 I CA 0.976 62.346 61.300 0.117 0.000 1.368 51 I CB -1.498 36.576 38.000 0.124 0.000 1.058 51 I HN -0.040 nan 8.210 nan 0.000 0.410 52 V N 1.193 121.121 119.914 0.023 0.000 2.343 52 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 52 V C 2.345 178.467 176.094 0.046 0.000 1.051 52 V CA 2.183 64.506 62.300 0.038 0.000 1.036 52 V CB -0.669 31.193 31.823 0.065 0.000 0.654 52 V HN 0.352 nan 8.190 nan 0.000 0.451 53 D N -0.287 120.113 120.400 0.001 0.000 2.117 53 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 53 D C 1.932 178.268 176.300 0.060 0.000 0.987 53 D CA 1.079 55.089 54.000 0.015 0.000 0.829 53 D CB -0.137 40.573 40.800 -0.149 0.000 0.961 53 D HN 0.293 nan 8.370 nan 0.000 0.460 54 L N 0.188 121.459 121.223 0.079 0.000 2.046 54 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 54 L C 2.186 179.121 176.870 0.108 0.000 1.077 54 L CA 1.382 56.244 54.840 0.036 0.000 0.747 54 L CB -0.513 41.507 42.059 -0.066 0.000 0.896 54 L HN 0.141 nan 8.230 nan 0.000 0.432 55 L N -1.859 119.410 121.223 0.076 0.000 2.017 55 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 55 L C 2.401 179.338 176.870 0.111 0.000 1.073 55 L CA 1.145 56.032 54.840 0.079 0.000 0.745 55 L CB -0.689 41.388 42.059 0.030 0.000 0.894 55 L HN 0.097 nan 8.230 nan 0.000 0.432 56 V N -0.751 119.214 119.914 0.086 0.000 2.427 56 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 56 V C 2.453 178.575 176.094 0.047 0.000 1.051 56 V CA 1.490 63.835 62.300 0.075 0.000 1.048 56 V CB -0.490 31.372 31.823 0.065 0.000 0.666 56 V HN 0.476 nan 8.190 nan 0.000 0.456 57 Q N -0.942 118.876 119.800 0.031 0.000 2.096 57 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 57 Q C 1.843 177.709 176.000 -0.224 0.000 0.982 57 Q CA 1.978 57.726 55.803 -0.091 0.000 0.850 57 Q CB -0.082 28.588 28.738 -0.112 0.000 0.901 57 Q HN 0.758 nan 8.270 nan 0.000 0.422 58 Y N -1.365 118.926 120.300 -0.015 0.000 2.466 58 Y HA 0.120 4.669 4.550 -0.001 0.000 0.272 58 Y C 0.343 176.258 175.900 0.025 0.000 1.169 58 Y CA 0.073 58.169 58.100 -0.006 0.000 1.285 58 Y CB 1.060 39.509 38.460 -0.019 0.000 1.078 58 Y HN -0.163 nan 8.280 nan 0.000 0.523 59 S N -0.902 114.874 115.700 0.126 0.000 2.630 59 S HA 0.178 4.647 4.470 -0.001 0.000 0.173 59 S C -2.190 172.450 174.600 0.067 0.000 1.048 59 S CA -0.589 57.678 58.200 0.112 0.000 1.172 59 S CB 0.413 63.747 63.200 0.223 0.000 1.638 59 S HN 0.026 nan 8.310 nan 0.000 0.429 60 P HA -0.054 nan 4.420 nan 0.000 0.218 60 P C 0.792 178.098 177.300 0.009 0.000 1.146 60 P CA 1.135 64.239 63.100 0.007 0.000 0.813 60 P CB 0.087 31.775 31.700 -0.021 0.000 0.778 61 N N -1.387 117.312 118.700 -0.003 0.000 2.235 61 N HA 0.045 4.784 4.740 -0.001 0.000 0.209 61 N C 0.091 175.587 175.510 -0.023 0.000 1.122 61 N CA 0.327 53.368 53.050 -0.015 0.000 0.845 61 N CB 0.252 38.720 38.487 -0.031 0.000 1.004 61 N HN 0.136 nan 8.380 nan 0.000 0.499 62 K N 1.310 121.712 120.400 0.004 0.000 2.143 62 K HA 0.298 4.618 4.320 -0.001 0.000 0.272 62 K C 0.825 177.475 176.600 0.083 0.000 1.001 62 K CA -0.499 55.794 56.287 0.009 0.000 0.915 62 K CB 1.656 34.206 32.500 0.083 0.000 1.047 62 K HN -0.102 nan 8.250 nan 0.000 0.458 63 R N 1.827 122.376 120.500 0.083 0.000 2.649 63 R HA 0.011 4.350 4.340 -0.001 0.000 0.270 63 R C 1.601 177.976 176.300 0.125 0.000 1.105 63 R CA -0.185 55.967 56.100 0.087 0.000 1.193 63 R CB 0.286 30.621 30.300 0.059 0.000 1.120 63 R HN 0.711 nan 8.270 nan 0.000 0.561 64 E N 0.701 120.947 120.200 0.078 0.000 2.204 64 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 64 E C 1.456 178.089 176.600 0.055 0.000 0.990 64 E CA 1.746 58.181 56.400 0.058 0.000 0.821 64 E CB -0.391 29.330 29.700 0.035 0.000 0.750 64 E HN 0.788 nan 8.360 nan 0.000 0.477 65 G N -0.003 108.840 108.800 0.071 0.000 2.509 65 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.218 65 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.218 65 G C 1.207 176.166 174.900 0.098 0.000 1.124 65 G CA 0.578 45.716 45.100 0.064 0.000 0.776 65 G HN 0.348 nan 8.290 nan 0.000 0.547 66 F N 0.515 120.456 119.950 -0.014 0.000 2.317 66 F HA 0.333 4.860 4.527 -0.001 0.000 0.290 66 F C 2.215 178.004 175.800 -0.019 0.000 1.075 66 F CA 0.411 58.401 58.000 -0.017 0.000 1.380 66 F CB -0.029 38.964 39.000 -0.013 0.000 1.093 66 F HN -0.004 nan 8.300 nan 0.000 0.524 67 L N -0.831 120.352 121.223 -0.067 0.000 2.131 67 L HA -0.099 4.241 4.340 -0.001 0.000 0.206 67 L C 2.631 179.412 176.870 -0.149 0.000 1.087 67 L CA 1.167 55.913 54.840 -0.157 0.000 0.767 67 L CB -0.963 41.113 42.059 0.027 0.000 0.917 67 L HN 0.168 nan 8.230 nan 0.000 0.441 68 S N 0.049 115.697 115.700 -0.085 0.000 2.382 68 S HA -0.061 4.409 4.470 -0.001 0.000 0.228 68 S C -0.411 174.126 174.600 -0.106 0.000 1.027 68 S CA 1.223 59.379 58.200 -0.074 0.000 0.991 68 S CB -0.682 62.494 63.200 -0.040 0.000 0.823 68 S HN 0.175 nan 8.310 nan 0.000 0.469 69 P HA -0.024 nan 4.420 nan 0.000 0.217 69 P C 1.294 178.496 177.300 -0.164 0.000 1.150 69 P CA 0.870 63.885 63.100 -0.143 0.000 0.832 69 P CB -0.050 31.555 31.700 -0.159 0.000 0.787 70 L N -0.292 120.794 121.223 -0.228 0.000 2.027 70 L HA -0.165 4.174 4.340 -0.001 0.000 0.206 70 L C 2.602 179.379 176.870 -0.154 0.000 1.074 70 L CA 1.567 56.276 54.840 -0.218 0.000 0.745 70 L CB -0.844 41.035 42.059 -0.299 0.000 0.898 70 L HN -0.041 nan 8.230 nan 0.000 0.433 71 K N 0.822 121.140 120.400 -0.137 0.000 2.032 71 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 71 K C 2.109 178.639 176.600 -0.115 0.000 1.048 71 K CA 1.593 57.816 56.287 -0.106 0.000 0.927 71 K CB -0.159 32.299 32.500 -0.071 0.000 0.712 71 K HN 0.253 nan 8.250 nan 0.000 0.441 72 A N 0.313 123.075 122.820 -0.096 0.000 1.986 72 A HA -0.220 4.100 4.320 -0.001 0.000 0.220 72 A C 2.044 179.576 177.584 -0.086 0.000 1.171 72 A CA 1.677 53.662 52.037 -0.086 0.000 0.640 72 A CB -0.765 18.194 19.000 -0.067 0.000 0.811 72 A HN 0.668 nan 8.150 nan 0.000 0.451 73 Y N -0.177 119.997 120.300 -0.211 0.000 2.301 73 Y HA 0.159 4.708 4.550 -0.002 0.000 0.295 73 Y C 1.776 177.500 175.900 -0.294 0.000 1.119 73 Y CA 1.040 58.999 58.100 -0.235 0.000 1.162 73 Y CB -0.195 38.111 38.460 -0.257 0.000 1.046 73 Y HN 0.157 nan 8.280 nan 0.000 0.538 74 L N 0.952 121.878 121.223 -0.495 0.000 2.362 74 L HA -0.110 4.229 4.340 -0.001 0.000 0.219 74 L C 1.764 178.477 176.870 -0.262 0.000 1.134 74 L CA 1.315 55.797 54.840 -0.596 0.000 0.807 74 L CB -0.471 41.351 42.059 -0.394 0.000 0.927 74 L HN 0.423 nan 8.230 nan 0.000 0.447 75 I N -3.867 116.497 120.570 -0.342 0.000 3.976 75 I HA 0.202 4.371 4.170 -0.001 0.000 0.337 75 I C 1.071 176.653 176.117 -0.891 0.000 1.359 75 I CA -0.475 60.550 61.300 -0.458 0.000 1.098 75 I CB 0.061 37.974 38.000 -0.146 0.000 1.027 75 I HN 0.063 nan 8.210 nan 0.000 0.394 76 S N 0.524 115.779 115.700 -0.741 0.000 2.603 76 S HA 0.125 4.594 4.470 -0.001 0.000 0.268 76 S C 1.122 175.313 174.600 -0.681 0.000 1.317 76 S CA -0.081 57.771 58.200 -0.580 0.000 1.012 76 S CB 1.723 64.696 63.200 -0.379 0.000 0.926 76 S HN 0.508 nan 8.310 nan 0.000 0.539 77 E N 0.894 120.875 120.200 -0.364 0.000 2.085 77 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 77 E C 1.787 178.297 176.600 -0.149 0.000 0.994 77 E CA 1.617 57.907 56.400 -0.184 0.000 0.801 77 E CB -0.250 29.417 29.700 -0.055 0.000 0.743 77 E HN 0.906 nan 8.360 nan 0.000 0.453 78 E N -0.538 119.578 120.200 -0.139 0.000 2.058 78 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 78 E C 1.913 178.445 176.600 -0.113 0.000 0.997 78 E CA 1.252 57.613 56.400 -0.064 0.000 0.801 78 E CB -0.287 29.447 29.700 0.057 0.000 0.746 78 E HN 0.343 nan 8.360 nan 0.000 0.450 79 F N 0.316 119.992 119.950 -0.458 0.000 2.186 79 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 79 F C 1.778 177.429 175.800 -0.249 0.000 1.090 79 F CA 1.003 58.730 58.000 -0.454 0.000 1.307 79 F CB -0.198 38.325 39.000 -0.795 0.000 1.019 79 F HN 0.074 nan 8.300 nan 0.000 0.489 80 F N 0.608 120.289 119.950 -0.449 0.000 2.216 80 F HA -0.181 4.345 4.527 -0.002 0.000 0.300 80 F C 2.396 177.737 175.800 -0.766 0.000 1.085 80 F CA 0.891 58.435 58.000 -0.759 0.000 1.326 80 F CB -1.587 37.157 39.000 -0.426 0.000 1.027 80 F HN 0.111 nan 8.300 nan 0.000 0.497 81 N N 0.388 118.945 118.700 -0.239 0.000 2.188 81 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 81 N C 2.019 177.374 175.510 -0.258 0.000 1.018 81 N CA 0.851 53.785 53.050 -0.192 0.000 0.858 81 N CB -0.182 38.249 38.487 -0.093 0.000 0.989 81 N HN 0.283 nan 8.380 nan 0.000 0.426 82 L N 0.948 121.963 121.223 -0.346 0.000 2.056 82 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 82 L C 2.312 178.924 176.870 -0.429 0.000 1.078 82 L CA 0.758 55.393 54.840 -0.342 0.000 0.749 82 L CB -0.383 41.455 42.059 -0.368 0.000 0.901 82 L HN 0.132 nan 8.230 nan 0.000 0.433 83 L N -0.367 120.413 121.223 -0.739 0.000 2.093 83 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 83 L C 2.865 179.504 176.870 -0.384 0.000 1.085 83 L CA 0.995 55.365 54.840 -0.783 0.000 0.755 83 L CB -0.749 40.438 42.059 -1.453 0.000 0.904 83 L HN 0.234 nan 8.230 nan 0.000 0.435 84 A N -0.400 122.168 122.820 -0.419 0.000 1.972 84 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 84 A C 2.212 179.867 177.584 0.118 0.000 1.169 84 A CA 1.339 53.374 52.037 -0.004 0.000 0.635 84 A CB -0.404 18.592 19.000 -0.006 0.000 0.810 84 A HN 0.475 nan 8.150 nan 0.000 0.446 85 Q N -0.524 119.293 119.800 0.027 0.000 2.152 85 Q HA -0.242 4.097 4.340 -0.001 0.000 0.206 85 Q C 2.092 178.176 176.000 0.141 0.000 0.985 85 Q CA 1.832 57.681 55.803 0.078 0.000 0.863 85 Q CB -0.254 28.487 28.738 0.005 0.000 0.904 85 Q HN 0.770 nan 8.270 nan 0.000 0.422 86 K N 0.834 121.328 120.400 0.157 0.000 2.281 86 K HA -0.135 4.184 4.320 -0.001 0.000 0.203 86 K C 1.329 178.057 176.600 0.213 0.000 1.046 86 K CA 0.885 57.288 56.287 0.192 0.000 0.938 86 K CB 0.112 32.776 32.500 0.273 0.000 0.737 86 K HN 0.200 nan 8.250 nan 0.000 0.458 87 L N 0.458 121.840 121.223 0.264 0.000 2.693 87 L HA 0.161 4.500 4.340 -0.001 0.000 0.235 87 L C -0.224 176.836 176.870 0.318 0.000 1.127 87 L CA -0.065 54.932 54.840 0.262 0.000 0.914 87 L CB 0.093 42.322 42.059 0.285 0.000 1.193 87 L HN 0.171 nan 8.230 nan 0.000 0.502 88 E N -0.112 120.262 120.200 0.289 0.000 2.403 88 E HA -0.285 4.064 4.350 -0.001 0.000 0.241 88 E C 1.302 178.044 176.600 0.238 0.000 1.201 88 E CA 0.198 56.760 56.400 0.270 0.000 0.721 88 E CB -1.157 28.626 29.700 0.138 0.000 1.245 88 E HN 0.279 nan 8.360 nan 0.000 0.392 89 L N 1.287 122.724 121.223 0.358 0.000 2.089 89 L HA -0.263 4.076 4.340 -0.001 0.000 0.213 89 L C 2.630 179.639 176.870 0.232 0.000 1.079 89 L CA 2.738 57.795 54.840 0.363 0.000 0.758 89 L CB -0.566 41.672 42.059 0.298 0.000 0.891 89 L HN 0.552 nan 8.230 nan 0.000 0.433 90 H N 0.473 119.599 119.070 0.093 0.000 2.460 90 H HA -0.222 4.333 4.556 -0.001 0.000 0.297 90 H C 1.672 176.963 175.328 -0.060 0.000 1.103 90 H CA 1.697 57.758 56.048 0.020 0.000 1.292 90 H CB -0.816 28.944 29.762 -0.003 0.000 1.376 90 H HN 0.624 nan 8.280 nan 0.000 0.531 91 K N -0.212 119.698 120.400 -0.816 0.000 2.487 91 K HA 0.036 4.356 4.320 -0.001 0.000 0.192 91 K C 0.550 176.718 176.600 -0.721 0.000 1.027 91 K CA 0.570 56.383 56.287 -0.791 0.000 1.054 91 K CB -0.032 31.874 32.500 -0.991 0.000 0.824 91 K HN 0.189 nan 8.250 nan 0.000 0.510 92 F N 1.256 121.128 119.950 -0.129 0.000 2.724 92 F HA 0.370 4.896 4.527 -0.001 0.000 0.306 92 F C 0.605 176.371 175.800 -0.056 0.000 1.100 92 F CA -0.892 57.061 58.000 -0.079 0.000 1.255 92 F CB 0.281 39.243 39.000 -0.065 0.000 1.072 92 F HN -0.170 nan 8.300 nan 0.000 0.589 93 I N 1.959 122.581 120.570 0.086 0.000 2.618 93 I HA 0.045 4.214 4.170 -0.001 0.000 0.284 93 I C 0.358 176.449 176.117 -0.043 0.000 1.146 93 I CA 0.173 61.509 61.300 0.061 0.000 1.425 93 I CB 0.477 38.521 38.000 0.073 0.000 1.383 93 I HN -0.072 nan 8.210 nan 0.000 0.562 94 R N 7.551 128.012 120.500 -0.066 0.000 2.230 94 R HA 0.668 5.007 4.340 -0.001 0.000 0.337 94 R C -0.615 175.334 176.300 -0.584 0.000 1.063 94 R CA -0.250 55.648 56.100 -0.337 0.000 0.935 94 R CB 0.827 31.043 30.300 -0.141 0.000 1.121 94 R HN 0.590 nan 8.270 nan 0.000 0.486 95 I N 0.524 120.655 120.570 -0.732 0.000 2.897 95 I HA 0.154 4.324 4.170 -0.001 0.000 0.299 95 I C -1.103 174.826 176.117 -0.315 0.000 1.527 95 I CA -1.029 59.989 61.300 -0.469 0.000 0.979 95 I CB 1.996 39.903 38.000 -0.155 0.000 1.360 95 I HN 0.410 nan 8.210 nan 0.000 0.495 96 K N 4.942 125.321 120.400 -0.036 0.000 2.550 96 K HA -0.009 4.310 4.320 -0.001 0.000 0.280 96 K C 0.175 176.768 176.600 -0.011 0.000 0.987 96 K CA -0.168 56.151 56.287 0.053 0.000 1.048 96 K CB 0.466 33.023 32.500 0.095 0.000 0.879 96 K HN 0.506 nan 8.250 nan 0.000 0.491 97 R N 3.387 123.890 120.500 0.006 0.000 2.538 97 R HA -0.060 4.279 4.340 -0.001 0.000 0.282 97 R C 0.430 176.730 176.300 0.000 0.000 1.009 97 R CA 1.494 57.592 56.100 -0.005 0.000 1.063 97 R CB -0.563 29.741 30.300 0.007 0.000 0.945 97 R HN 0.943 nan 8.270 nan 0.000 0.414 98 G N 3.644 112.442 108.800 -0.004 0.000 2.179 98 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.260 98 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.260 98 G C 0.663 175.561 174.900 -0.004 0.000 0.977 98 G CA 0.605 45.706 45.100 0.001 0.000 0.641 98 G HN 0.686 nan 8.290 nan 0.000 0.533 99 K N -0.151 120.236 120.400 -0.021 0.000 2.367 99 K HA 0.384 4.704 4.320 -0.001 0.000 0.194 99 K C 1.080 177.647 176.600 -0.055 0.000 1.027 99 K CA -0.349 55.913 56.287 -0.042 0.000 1.075 99 K CB 0.021 32.478 32.500 -0.071 0.000 0.845 99 K HN 0.488 nan 8.250 nan 0.000 0.529 100 I N 3.404 123.955 120.570 -0.032 0.000 2.556 100 I HA -0.053 4.117 4.170 -0.001 0.000 0.284 100 I C -0.129 175.991 176.117 0.005 0.000 1.114 100 I CA -0.240 61.054 61.300 -0.010 0.000 1.418 100 I CB 0.423 38.435 38.000 0.021 0.000 1.394 100 I HN 0.289 nan 8.210 nan 0.000 0.552 101 N N 3.430 122.140 118.700 0.016 0.000 3.157 101 N HA 0.230 4.969 4.740 -0.001 0.000 0.291 101 N C -0.025 175.504 175.510 0.033 0.000 1.515 101 N CA -0.892 52.171 53.050 0.022 0.000 0.807 101 N CB 0.535 39.038 38.487 0.027 0.000 1.672 101 N HN 0.404 nan 8.380 nan 0.000 0.592 102 E N -0.731 119.486 120.200 0.028 0.000 2.153 102 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 102 E C 0.707 177.338 176.600 0.051 0.000 0.988 102 E CA 1.735 58.152 56.400 0.029 0.000 0.811 102 E CB -0.329 29.381 29.700 0.017 0.000 0.746 102 E HN 0.637 nan 8.360 nan 0.000 0.466 103 T N 1.681 116.274 114.554 0.065 0.000 2.708 103 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 103 T C 1.898 176.671 174.700 0.121 0.000 1.037 103 T CA 0.792 62.948 62.100 0.093 0.000 1.146 103 T CB -0.042 68.887 68.868 0.102 0.000 0.865 103 T HN 0.061 nan 8.240 nan 0.000 0.435 104 I N 1.112 121.756 120.570 0.123 0.000 2.179 104 I HA -0.081 4.088 4.170 -0.001 0.000 0.242 104 I C 2.390 178.555 176.117 0.080 0.000 1.088 104 I CA 1.204 62.597 61.300 0.156 0.000 1.357 104 I CB -1.239 36.839 38.000 0.131 0.000 1.051 104 I HN 0.280 nan 8.210 nan 0.000 0.409 105 I N 0.852 121.469 120.570 0.078 0.000 2.208 105 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 105 I C 2.651 178.831 176.117 0.105 0.000 1.097 105 I CA 1.603 62.953 61.300 0.083 0.000 1.363 105 I CB -0.816 37.227 38.000 0.072 0.000 1.051 105 I HN 0.244 nan 8.210 nan 0.000 0.413 106 G N 0.257 109.124 108.800 0.113 0.000 2.408 106 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 106 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 106 G C 1.248 176.279 174.900 0.218 0.000 1.150 106 G CA 0.775 45.996 45.100 0.201 0.000 0.776 106 G HN 0.287 nan 8.290 nan 0.000 0.542 107 D N 0.243 120.692 120.400 0.082 0.000 2.123 107 D HA -0.059 4.580 4.640 -0.001 0.000 0.200 107 D C 2.759 178.891 176.300 -0.281 0.000 0.976 107 D CA 0.511 54.486 54.000 -0.043 0.000 0.831 107 D CB -0.365 40.410 40.800 -0.042 0.000 0.974 107 D HN 0.189 nan 8.370 nan 0.000 0.469 108 V N 0.993 120.687 119.914 -0.366 0.000 2.427 108 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 108 V C 2.134 178.198 176.094 -0.050 0.000 1.051 108 V CA 1.043 63.149 62.300 -0.323 0.000 1.048 108 V CB -0.539 31.189 31.823 -0.158 0.000 0.666 108 V HN 0.069 nan 8.190 nan 0.000 0.456 109 F N 1.379 121.291 119.950 -0.064 0.000 2.095 109 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 109 F C 2.387 178.220 175.800 0.055 0.000 1.104 109 F CA 2.176 60.179 58.000 0.006 0.000 1.232 109 F CB -0.201 38.787 39.000 -0.021 0.000 0.987 109 F HN 0.219 nan 8.300 nan 0.000 0.475 110 E N 0.045 120.295 120.200 0.083 0.000 2.077 110 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 110 E C 2.372 178.977 176.600 0.008 0.000 0.989 110 E CA 1.000 57.407 56.400 0.013 0.000 0.800 110 E CB -0.465 29.305 29.700 0.116 0.000 0.746 110 E HN 0.489 nan 8.360 nan 0.000 0.452 111 A N 1.295 124.113 122.820 -0.003 0.000 1.933 111 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 111 A C 2.166 179.751 177.584 0.002 0.000 1.175 111 A CA 0.984 53.042 52.037 0.035 0.000 0.628 111 A CB -0.511 18.514 19.000 0.042 0.000 0.814 111 A HN 0.214 nan 8.150 nan 0.000 0.444 112 L N -1.493 119.664 121.223 -0.110 0.000 2.042 112 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 112 L C 2.127 178.827 176.870 -0.284 0.000 1.076 112 L CA 1.841 56.544 54.840 -0.228 0.000 0.749 112 L CB -0.748 41.072 42.059 -0.399 0.000 0.893 112 L HN 0.600 nan 8.230 nan 0.000 0.432 113 W N -0.966 120.267 121.300 -0.111 0.000 2.436 113 W HA -0.011 4.649 4.660 -0.000 0.000 0.284 113 W C 2.491 179.027 176.519 0.030 0.000 1.225 113 W CA 1.069 58.379 57.345 -0.059 0.000 1.271 113 W CB -0.440 28.911 29.460 -0.181 0.000 1.114 113 W HN 0.233 nan 8.180 nan 0.000 0.559 114 A N 0.354 123.291 122.820 0.195 0.000 1.930 114 A HA -0.022 4.297 4.320 -0.001 0.000 0.217 114 A C 2.053 179.790 177.584 0.255 0.000 1.175 114 A CA 1.950 54.118 52.037 0.218 0.000 0.627 114 A CB -1.112 17.983 19.000 0.158 0.000 0.815 114 A HN 0.171 nan 8.150 nan 0.000 0.443 115 A N -0.495 122.450 122.820 0.209 0.000 1.902 115 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 115 A C 2.213 179.987 177.584 0.317 0.000 1.181 115 A CA 1.745 53.958 52.037 0.293 0.000 0.623 115 A CB -0.872 18.302 19.000 0.289 0.000 0.818 115 A HN 0.359 nan 8.150 nan 0.000 0.443 116 V N -1.240 118.776 119.914 0.171 0.000 2.343 116 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 116 V C 2.358 178.416 176.094 -0.061 0.000 1.051 116 V CA 2.088 64.269 62.300 -0.198 0.000 1.036 116 V CB -1.043 30.622 31.823 -0.264 0.000 0.654 116 V HN 0.718 nan 8.190 nan 0.000 0.451 117 Y N 0.756 121.081 120.300 0.042 0.000 2.097 117 Y HA -0.254 4.296 4.550 -0.001 0.000 0.282 117 Y C 2.232 178.161 175.900 0.048 0.000 1.152 117 Y CA 1.782 59.934 58.100 0.087 0.000 1.136 117 Y CB -0.351 38.187 38.460 0.129 0.000 0.975 117 Y HN 0.191 nan 8.280 nan 0.000 0.498 118 I N -0.014 120.515 120.570 -0.069 0.000 2.202 118 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 118 I C 2.127 178.182 176.117 -0.105 0.000 1.091 118 I CA 1.959 63.162 61.300 -0.161 0.000 1.368 118 I CB -0.510 37.499 38.000 0.015 0.000 1.058 118 I HN 0.203 nan 8.210 nan 0.000 0.410 119 D N 0.612 120.999 120.400 -0.021 0.000 2.178 119 D HA -0.170 4.469 4.640 -0.001 0.000 0.201 119 D C 2.097 178.362 176.300 -0.059 0.000 0.980 119 D CA 1.356 55.352 54.000 -0.008 0.000 0.842 119 D CB 0.105 40.893 40.800 -0.020 0.000 0.948 119 D HN 0.295 nan 8.370 nan 0.000 0.472 120 S N -1.371 114.249 115.700 -0.134 0.000 2.607 120 S HA 0.215 4.684 4.470 -0.001 0.000 0.224 120 S C 1.539 176.045 174.600 -0.156 0.000 0.969 120 S CA 0.413 58.515 58.200 -0.163 0.000 0.927 120 S CB 0.027 63.096 63.200 -0.219 0.000 0.772 120 S HN 0.417 nan 8.310 nan 0.000 0.533 121 G N 1.900 110.605 108.800 -0.158 0.000 2.165 121 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.226 121 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.226 121 G C 0.171 174.938 174.900 -0.220 0.000 1.035 121 G CA -0.307 44.702 45.100 -0.152 0.000 0.744 121 G HN 0.525 nan 8.290 nan 0.000 0.501 122 R N -1.014 119.229 120.500 -0.428 0.000 3.336 122 R HA -0.181 4.158 4.340 -0.001 0.000 0.260 122 R C -0.304 175.830 176.300 -0.275 0.000 1.032 122 R CA 1.072 56.670 56.100 -0.838 0.000 0.693 122 R CB -1.189 28.766 30.300 -0.573 0.000 1.134 122 R HN 0.469 nan 8.270 nan 0.000 0.433 123 D N -0.071 120.298 120.400 -0.052 0.000 2.468 123 D HA 0.331 4.970 4.640 -0.001 0.000 0.218 123 D C 1.093 177.641 176.300 0.414 0.000 1.155 123 D CA 0.511 54.617 54.000 0.176 0.000 0.924 123 D CB 0.851 41.730 40.800 0.132 0.000 1.029 123 D HN 0.343 nan 8.370 nan 0.000 0.515 124 A N 4.460 127.575 122.820 0.492 0.000 1.902 124 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 124 A C 1.928 179.669 177.584 0.262 0.000 1.181 124 A CA 0.986 53.286 52.037 0.439 0.000 0.623 124 A CB -0.172 19.021 19.000 0.323 0.000 0.818 124 A HN 0.505 nan 8.150 nan 0.000 0.443 125 N N -0.736 118.084 118.700 0.200 0.000 2.084 125 N HA -0.151 4.589 4.740 -0.001 0.000 0.190 125 N C 1.484 177.011 175.510 0.028 0.000 1.030 125 N CA 1.633 54.741 53.050 0.096 0.000 0.849 125 N CB -0.703 37.850 38.487 0.109 0.000 1.012 125 N HN 0.558 nan 8.380 nan 0.000 0.423 126 F N 2.211 122.160 119.950 -0.002 0.000 2.102 126 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 126 F C 2.180 177.933 175.800 -0.078 0.000 1.105 126 F CA 1.446 59.426 58.000 -0.034 0.000 1.239 126 F CB -0.802 38.186 39.000 -0.020 0.000 0.991 126 F HN -0.063 nan 8.300 nan 0.000 0.474 127 T N 0.978 115.465 114.554 -0.112 0.000 2.788 127 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 127 T C 2.115 176.451 174.700 -0.606 0.000 1.044 127 T CA 1.510 63.510 62.100 -0.167 0.000 1.139 127 T CB -0.409 68.664 68.868 0.342 0.000 0.867 127 T HN 0.291 nan 8.240 nan 0.000 0.454 128 R N 0.957 120.908 120.500 -0.916 0.000 2.073 128 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 128 R C 2.156 177.673 176.300 -1.305 0.000 1.134 128 R CA 1.324 56.328 56.100 -1.825 0.000 0.952 128 R CB -0.060 29.498 30.300 -1.236 0.000 0.850 128 R HN 0.241 nan 8.270 nan 0.000 0.433 129 E N 0.751 120.516 120.200 -0.726 0.000 2.150 129 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 129 E C 1.908 178.280 176.600 -0.380 0.000 0.985 129 E CA 0.613 56.758 56.400 -0.425 0.000 0.814 129 E CB -0.236 29.330 29.700 -0.224 0.000 0.752 129 E HN 0.263 nan 8.360 nan 0.000 0.466 130 L N 0.063 120.974 121.223 -0.520 0.000 2.056 130 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 130 L C 2.188 178.948 176.870 -0.184 0.000 1.078 130 L CA 1.257 55.888 54.840 -0.348 0.000 0.749 130 L CB -0.554 41.243 42.059 -0.436 0.000 0.901 130 L HN 0.022 nan 8.230 nan 0.000 0.433 131 F N -1.183 118.425 119.950 -0.569 0.000 2.134 131 F HA -0.288 4.238 4.527 -0.002 0.000 0.299 131 F C 2.031 177.662 175.800 -0.282 0.000 1.097 131 F CA 1.640 59.195 58.000 -0.741 0.000 1.264 131 F CB -0.304 37.970 39.000 -1.210 0.000 1.001 131 F HN 0.133 nan 8.300 nan 0.000 0.479 132 Y N 0.797 120.996 120.300 -0.168 0.000 2.242 132 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 132 Y C 2.501 178.287 175.900 -0.190 0.000 1.137 132 Y CA 1.172 59.193 58.100 -0.132 0.000 1.181 132 Y CB -1.357 37.047 38.460 -0.093 0.000 0.989 132 Y HN 0.122 nan 8.280 nan 0.000 0.527 133 K N 0.416 120.788 120.400 -0.046 0.000 2.063 133 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 133 K C 1.824 178.311 176.600 -0.187 0.000 1.048 133 K CA 1.503 57.734 56.287 -0.092 0.000 0.928 133 K CB -0.337 32.105 32.500 -0.098 0.000 0.713 133 K HN 0.304 nan 8.250 nan 0.000 0.442 134 L N -0.879 120.122 121.223 -0.371 0.000 2.127 134 L HA -0.015 4.324 4.340 -0.001 0.000 0.203 134 L C 1.363 177.778 176.870 -0.758 0.000 1.080 134 L CA 0.706 55.133 54.840 -0.689 0.000 0.768 134 L CB 0.033 41.397 42.059 -1.158 0.000 0.924 134 L HN 0.135 nan 8.230 nan 0.000 0.444 135 F N -1.567 118.238 119.950 -0.241 0.000 2.767 135 F HA 0.181 4.708 4.527 -0.001 0.000 0.323 135 F C 2.023 177.760 175.800 -0.105 0.000 1.091 135 F CA -0.528 57.335 58.000 -0.229 0.000 1.192 135 F CB -0.218 38.489 39.000 -0.489 0.000 1.056 135 F HN -0.177 nan 8.300 nan 0.000 0.571 136 K N 1.067 121.504 120.400 0.061 0.000 2.020 136 K HA -0.204 4.115 4.320 -0.001 0.000 0.212 136 K C 1.776 178.345 176.600 -0.051 0.000 1.050 136 K CA 2.005 58.281 56.287 -0.020 0.000 0.929 136 K CB 0.025 32.451 32.500 -0.123 0.000 0.714 136 K HN 0.031 nan 8.250 nan 0.000 0.443 137 E N 1.032 121.209 120.200 -0.039 0.000 2.110 137 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 137 E C 1.799 178.408 176.600 0.014 0.000 0.988 137 E CA 1.066 57.443 56.400 -0.040 0.000 0.804 137 E CB -0.263 29.419 29.700 -0.030 0.000 0.745 137 E HN 0.438 nan 8.360 nan 0.000 0.458 138 D N 0.563 121.009 120.400 0.076 0.000 2.117 138 D HA -0.108 4.532 4.640 -0.001 0.000 0.197 138 D C 2.183 178.594 176.300 0.186 0.000 0.987 138 D CA 0.689 54.769 54.000 0.134 0.000 0.829 138 D CB -0.171 40.739 40.800 0.184 0.000 0.961 138 D HN 0.222 nan 8.370 nan 0.000 0.460 139 I N 0.705 121.393 120.570 0.196 0.000 2.163 139 I HA -0.228 3.942 4.170 -0.001 0.000 0.240 139 I C 2.510 178.641 176.117 0.023 0.000 1.081 139 I CA 0.702 62.109 61.300 0.180 0.000 1.353 139 I CB -0.191 37.910 38.000 0.169 0.000 1.054 139 I HN -0.051 nan 8.210 nan 0.000 0.407 140 L N 0.453 121.645 121.223 -0.050 0.000 2.083 140 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 140 L C 2.824 179.659 176.870 -0.059 0.000 1.083 140 L CA 1.742 56.512 54.840 -0.117 0.000 0.752 140 L CB -0.732 41.185 42.059 -0.236 0.000 0.899 140 L HN 0.396 nan 8.230 nan 0.000 0.433 141 S N 0.020 115.709 115.700 -0.018 0.000 2.383 141 S HA -0.116 4.353 4.470 -0.001 0.000 0.227 141 S C 2.194 176.808 174.600 0.023 0.000 1.026 141 S CA 0.717 58.919 58.200 0.003 0.000 0.981 141 S CB -0.402 62.810 63.200 0.021 0.000 0.818 141 S HN 0.333 nan 8.310 nan 0.000 0.472 142 A N 1.944 124.798 122.820 0.057 0.000 1.933 142 A HA 0.073 4.392 4.320 -0.001 0.000 0.218 142 A C 2.196 179.777 177.584 -0.004 0.000 1.175 142 A CA 1.456 53.535 52.037 0.070 0.000 0.628 142 A CB -0.797 18.298 19.000 0.159 0.000 0.814 142 A HN 0.603 nan 8.150 nan 0.000 0.444 143 I N -0.660 119.889 120.570 -0.035 0.000 2.133 143 I HA -0.245 3.924 4.170 -0.001 0.000 0.238 143 I C 2.436 178.534 176.117 -0.031 0.000 1.074 143 I CA 1.607 62.872 61.300 -0.059 0.000 1.342 143 I CB -0.334 37.625 38.000 -0.069 0.000 1.053 143 I HN 0.251 nan 8.210 nan 0.000 0.404 144 K N 0.755 121.144 120.400 -0.019 0.000 2.097 144 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 144 K C 1.479 178.077 176.600 -0.004 0.000 1.049 144 K CA 1.331 57.614 56.287 -0.006 0.000 0.933 144 K CB -0.150 32.344 32.500 -0.009 0.000 0.717 144 K HN 0.380 nan 8.250 nan 0.000 0.442 145 E N -0.196 120.002 120.200 -0.003 0.000 2.445 145 E HA 0.047 4.396 4.350 -0.001 0.000 0.189 145 E C 0.378 176.974 176.600 -0.007 0.000 1.069 145 E CA 0.056 56.456 56.400 0.000 0.000 0.871 145 E CB 0.433 30.139 29.700 0.010 0.000 0.991 145 E HN 0.453 nan 8.360 nan 0.000 0.481 146 G N 2.179 110.967 108.800 -0.021 0.000 2.198 146 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.260 146 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.260 146 G C 0.723 175.590 174.900 -0.056 0.000 1.025 146 G CA 0.227 45.304 45.100 -0.039 0.000 0.769 146 G HN 0.293 nan 8.290 nan 0.000 0.507 147 R N -0.912 119.559 120.500 -0.048 0.000 2.317 147 R HA 0.234 4.573 4.340 -0.001 0.000 0.208 147 R C 0.870 177.072 176.300 -0.164 0.000 0.914 147 R CA -0.005 56.065 56.100 -0.050 0.000 1.060 147 R CB 0.603 30.928 30.300 0.041 0.000 1.015 147 R HN 0.329 nan 8.270 nan 0.000 0.498 148 V N 2.772 122.547 119.914 -0.230 0.000 2.470 148 V HA 0.025 4.145 4.120 -0.001 0.000 0.276 148 V C 0.590 176.316 176.094 -0.614 0.000 1.040 148 V CA 0.014 62.041 62.300 -0.455 0.000 1.008 148 V CB 0.893 32.554 31.823 -0.269 0.000 0.990 148 V HN 0.136 nan 8.190 nan 0.000 0.477 149 K N 4.481 124.214 120.400 -1.112 0.000 2.295 149 K HA 0.251 4.571 4.320 -0.001 0.000 0.270 149 K C -0.074 176.205 176.600 -0.536 0.000 1.011 149 K CA -0.578 55.284 56.287 -0.709 0.000 0.953 149 K CB 0.561 32.651 32.500 -0.683 0.000 0.956 149 K HN 0.445 nan 8.250 nan 0.000 0.477 150 K N 1.776 121.846 120.400 -0.551 0.000 2.118 150 K HA 0.081 4.400 4.320 -0.001 0.000 0.264 150 K C -0.309 175.842 176.600 -0.748 0.000 1.000 150 K CA -0.518 55.379 56.287 -0.650 0.000 0.929 150 K CB 0.788 32.811 32.500 -0.794 0.000 1.021 150 K HN 0.517 nan 8.250 nan 0.000 0.463 151 D N 1.901 122.013 120.400 -0.480 0.000 2.500 151 D HA 0.065 4.705 4.640 -0.001 0.000 0.219 151 D C 0.302 176.459 176.300 -0.239 0.000 1.137 151 D CA -0.288 53.533 54.000 -0.297 0.000 0.946 151 D CB -0.064 40.640 40.800 -0.160 0.000 1.022 151 D HN 0.266 nan 8.370 nan 0.000 0.518 152 Y N 2.082 122.370 120.300 -0.021 0.000 2.224 152 Y HA -0.116 4.434 4.550 -0.001 0.000 0.289 152 Y C 2.238 178.158 175.900 0.033 0.000 1.146 152 Y CA 0.948 59.049 58.100 0.002 0.000 1.182 152 Y CB -0.162 38.301 38.460 0.004 0.000 0.983 152 Y HN 0.300 nan 8.280 nan 0.000 0.524 153 K N -0.714 119.783 120.400 0.162 0.000 2.057 153 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 153 K C 2.024 178.696 176.600 0.119 0.000 1.049 153 K CA 1.834 58.212 56.287 0.152 0.000 0.931 153 K CB -0.399 32.133 32.500 0.054 0.000 0.714 153 K HN 0.235 nan 8.250 nan 0.000 0.440 154 T N 1.726 116.314 114.554 0.058 0.000 2.770 154 T HA -0.042 4.307 4.350 -0.001 0.000 0.263 154 T C 1.941 176.668 174.700 0.045 0.000 1.039 154 T CA 0.920 63.044 62.100 0.039 0.000 1.142 154 T CB -0.143 68.724 68.868 -0.001 0.000 0.868 154 T HN 0.112 nan 8.240 nan 0.000 0.435 155 I N 0.833 121.428 120.570 0.041 0.000 2.208 155 I HA -0.171 3.998 4.170 -0.001 0.000 0.245 155 I C 2.343 178.503 176.117 0.071 0.000 1.097 155 I CA 0.950 62.278 61.300 0.047 0.000 1.363 155 I CB -0.374 37.663 38.000 0.060 0.000 1.051 155 I HN 0.175 nan 8.210 nan 0.000 0.413 156 L N 1.294 122.582 121.223 0.107 0.000 2.012 156 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 156 L C 2.667 179.592 176.870 0.091 0.000 1.073 156 L CA 2.114 57.016 54.840 0.103 0.000 0.748 156 L CB -0.833 41.308 42.059 0.137 0.000 0.891 156 L HN 0.411 nan 8.230 nan 0.000 0.431 157 Q N -1.454 118.406 119.800 0.099 0.000 2.291 157 Q HA -0.193 4.146 4.340 -0.001 0.000 0.205 157 Q C 1.785 177.825 176.000 0.067 0.000 0.970 157 Q CA 1.675 57.532 55.803 0.090 0.000 0.876 157 Q CB -0.485 28.310 28.738 0.095 0.000 0.935 157 Q HN 0.633 nan 8.270 nan 0.000 0.455 158 E N 0.868 121.097 120.200 0.049 0.000 2.152 158 E HA -0.056 4.294 4.350 -0.001 0.000 0.192 158 E C 1.909 178.516 176.600 0.012 0.000 0.983 158 E CA 0.881 57.297 56.400 0.027 0.000 0.818 158 E CB 0.031 29.741 29.700 0.017 0.000 0.758 158 E HN 0.441 nan 8.360 nan 0.000 0.467 159 I N 1.098 121.675 120.570 0.013 0.000 2.202 159 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 159 I C 2.804 178.900 176.117 -0.034 0.000 1.091 159 I CA 1.596 62.881 61.300 -0.025 0.000 1.368 159 I CB -0.464 37.525 38.000 -0.019 0.000 1.058 159 I HN 0.234 nan 8.210 nan 0.000 0.410 160 T N -1.821 112.772 114.554 0.064 0.000 2.867 160 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 160 T C 1.768 176.568 174.700 0.166 0.000 1.057 160 T CA 0.984 63.202 62.100 0.197 0.000 1.136 160 T CB -0.335 68.714 68.868 0.302 0.000 0.874 160 T HN 0.374 nan 8.240 nan 0.000 0.466 161 Q N 0.571 120.427 119.800 0.095 0.000 2.172 161 Q HA 0.030 4.370 4.340 -0.001 0.000 0.200 161 Q C 2.396 178.414 176.000 0.030 0.000 0.964 161 Q CA 1.043 56.892 55.803 0.077 0.000 0.855 161 Q CB -0.111 28.661 28.738 0.058 0.000 0.918 161 Q HN 0.608 nan 8.270 nan 0.000 0.444 162 K N 0.976 121.365 120.400 -0.018 0.000 2.062 162 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 162 K C 2.092 178.620 176.600 -0.119 0.000 1.051 162 K CA 0.842 57.095 56.287 -0.057 0.000 0.941 162 K CB 0.074 32.533 32.500 -0.069 0.000 0.719 162 K HN -0.029 nan 8.250 nan 0.000 0.440 163 R N -0.941 119.421 120.500 -0.230 0.000 2.075 163 R HA -0.066 4.274 4.340 -0.001 0.000 0.226 163 R C 1.022 177.053 176.300 -0.447 0.000 1.114 163 R CA 1.272 57.078 56.100 -0.490 0.000 0.972 163 R CB 0.132 29.858 30.300 -0.957 0.000 0.869 163 R HN 0.346 nan 8.270 nan 0.000 0.437 164 W N -0.218 121.091 121.300 0.015 0.000 2.714 164 W HA 0.296 4.955 4.660 -0.001 0.000 0.353 164 W C 0.013 176.539 176.519 0.011 0.000 0.999 164 W CA -0.588 56.767 57.345 0.016 0.000 1.629 164 W CB 0.713 30.186 29.460 0.022 0.000 1.106 164 W HN -0.029 nan 8.180 nan 0.000 0.545 165 K N 1.259 121.771 120.400 0.186 0.000 3.069 165 K HA -0.239 4.080 4.320 -0.001 0.000 0.267 165 K C -0.473 176.206 176.600 0.131 0.000 1.082 165 K CA 1.026 57.386 56.287 0.122 0.000 0.782 165 K CB -1.457 31.098 32.500 0.093 0.000 1.230 165 K HN 0.325 nan 8.250 nan 0.000 0.488 166 E N -0.486 119.820 120.200 0.176 0.000 2.369 166 E HA 0.452 4.802 4.350 -0.001 0.000 0.270 166 E C -0.488 176.185 176.600 0.122 0.000 0.909 166 E CA -1.146 55.331 56.400 0.127 0.000 0.775 166 E CB 1.937 31.700 29.700 0.106 0.000 1.270 166 E HN 0.054 nan 8.360 nan 0.000 0.445 167 R N 1.530 122.074 120.500 0.073 0.000 2.668 167 R HA 0.443 4.783 4.340 -0.001 0.000 0.279 167 R C -2.177 174.134 176.300 0.018 0.000 0.976 167 R CA -1.778 54.360 56.100 0.064 0.000 0.978 167 R CB 0.928 31.265 30.300 0.061 0.000 1.133 167 R HN 0.343 nan 8.270 nan 0.000 0.484 168 P HA 0.080 nan 4.420 nan 0.000 0.274 168 P C -0.976 176.186 177.300 -0.230 0.000 1.246 168 P CA -0.194 62.816 63.100 -0.150 0.000 0.795 168 P CB 0.877 32.442 31.700 -0.225 0.000 1.006 169 E N 0.124 120.131 120.200 -0.321 0.000 2.256 169 E HA 0.470 4.820 4.350 -0.001 0.000 0.267 169 E C -1.680 174.691 176.600 -0.383 0.000 0.892 169 E CA -0.724 55.538 56.400 -0.229 0.000 0.775 169 E CB 0.831 30.467 29.700 -0.107 0.000 1.207 169 E HN 0.291 nan 8.360 nan 0.000 0.420 170 Y N 1.958 122.264 120.300 0.009 0.000 2.462 170 Y HA 0.581 5.130 4.550 -0.001 0.000 0.346 170 Y C -0.023 175.881 175.900 0.007 0.000 0.976 170 Y CA -0.896 57.210 58.100 0.009 0.000 1.044 170 Y CB 1.923 40.386 38.460 0.005 0.000 1.230 170 Y HN 0.517 nan 8.280 nan 0.000 0.455 171 R N 1.611 122.205 120.500 0.158 0.000 2.698 171 R HA 0.706 5.046 4.340 -0.001 0.000 0.275 171 R C -2.233 174.125 176.300 0.098 0.000 1.001 171 R CA -1.123 55.036 56.100 0.099 0.000 0.896 171 R CB 1.453 31.787 30.300 0.057 0.000 1.218 171 R HN 0.577 nan 8.270 nan 0.000 0.462 172 L N 3.208 124.482 121.223 0.086 0.000 2.367 172 L HA 0.308 4.647 4.340 -0.001 0.000 0.275 172 L C 0.134 177.051 176.870 0.078 0.000 1.129 172 L CA 0.075 54.974 54.840 0.099 0.000 0.839 172 L CB 0.718 42.844 42.059 0.112 0.000 1.133 172 L HN 0.898 nan 8.230 nan 0.000 0.453 173 I N 1.805 122.422 120.570 0.078 0.000 3.039 173 I HA 0.125 4.295 4.170 -0.001 0.000 0.270 173 I C 0.286 176.428 176.117 0.041 0.000 1.150 173 I CA 0.621 61.953 61.300 0.053 0.000 1.448 173 I CB 0.222 38.251 38.000 0.048 0.000 1.197 173 I HN 0.776 nan 8.210 nan 0.000 0.450 174 S N -0.359 115.369 115.700 0.047 0.000 2.567 174 S HA 0.657 5.126 4.470 -0.001 0.000 0.270 174 S C -1.045 173.544 174.600 -0.018 0.000 1.152 174 S CA -0.709 57.499 58.200 0.013 0.000 0.835 174 S CB 2.452 65.652 63.200 -0.000 0.000 1.115 174 S HN -0.169 nan 8.310 nan 0.000 0.459 175 V N 1.435 121.296 119.914 -0.088 0.000 2.686 175 V HA 0.691 4.810 4.120 -0.001 0.000 0.306 175 V C -0.702 175.273 176.094 -0.198 0.000 1.065 175 V CA -0.453 61.698 62.300 -0.248 0.000 0.894 175 V CB 1.569 33.210 31.823 -0.303 0.000 1.004 175 V HN 1.038 nan 8.190 nan 0.000 0.424 176 E N 1.751 121.814 120.200 -0.229 0.000 2.456 176 E HA 0.801 5.151 4.350 -0.001 0.000 0.276 176 E C -0.066 176.448 176.600 -0.144 0.000 0.981 176 E CA -0.371 55.946 56.400 -0.138 0.000 0.814 176 E CB 2.462 32.108 29.700 -0.090 0.000 1.382 176 E HN 1.238 nan 8.360 nan 0.000 0.459 177 G N 0.790 109.537 108.800 -0.088 0.000 2.756 177 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.678 177 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.678 177 G C -2.751 172.109 174.900 -0.067 0.000 1.349 177 G CA -1.158 43.889 45.100 -0.088 0.000 0.847 177 G HN 0.364 nan 8.290 nan 0.000 0.548 178 P HA 0.234 nan 4.420 nan 0.000 0.269 178 P C 0.954 178.249 177.300 -0.008 0.000 1.217 178 P CA -0.072 62.966 63.100 -0.103 0.000 0.783 178 P CB 0.159 31.667 31.700 -0.320 0.000 0.898 179 H N 0.430 119.494 119.070 -0.009 0.000 2.456 179 H HA -0.145 4.410 4.556 -0.001 0.000 0.296 179 H C 1.497 176.863 175.328 0.063 0.000 1.079 179 H CA 0.809 56.875 56.048 0.030 0.000 1.322 179 H CB 0.045 29.857 29.762 0.083 0.000 1.388 179 H HN 0.602 nan 8.280 nan 0.000 0.538 180 H N -0.188 118.962 119.070 0.133 0.000 2.539 180 H HA 0.206 4.761 4.556 -0.001 0.000 0.269 180 H C 0.646 176.014 175.328 0.067 0.000 0.980 180 H CA 0.264 56.365 56.048 0.088 0.000 1.152 180 H CB 0.292 30.093 29.762 0.065 0.000 1.407 180 H HN 0.204 nan 8.280 nan 0.000 0.564 181 K N 1.296 121.531 120.400 -0.275 0.000 3.439 181 K HA 0.178 4.497 4.320 -0.001 0.000 0.170 181 K C -0.754 175.760 176.600 -0.143 0.000 1.035 181 K CA -0.290 55.876 56.287 -0.202 0.000 0.794 181 K CB 0.740 33.050 32.500 -0.316 0.000 0.795 181 K HN 0.016 nan 8.250 nan 0.000 0.519 182 K N 1.268 121.605 120.400 -0.105 0.000 2.219 182 K HA 0.180 4.499 4.320 -0.001 0.000 0.258 182 K C -0.493 175.979 176.600 -0.214 0.000 1.008 182 K CA 0.142 56.288 56.287 -0.235 0.000 0.928 182 K CB 0.804 33.043 32.500 -0.436 0.000 0.983 182 K HN 0.076 nan 8.250 nan 0.000 0.484 183 K N 2.326 122.528 120.400 -0.329 0.000 2.463 183 K HA 0.323 4.643 4.320 -0.001 0.000 0.255 183 K C -1.167 175.271 176.600 -0.270 0.000 0.942 183 K CA -0.506 55.689 56.287 -0.153 0.000 0.814 183 K CB 1.018 33.468 32.500 -0.083 0.000 1.122 183 K HN 0.264 nan 8.250 nan 0.000 0.425 184 F N 2.593 122.538 119.950 -0.008 0.000 2.458 184 F HA 0.529 5.055 4.527 -0.001 0.000 0.330 184 F C 0.330 176.131 175.800 0.002 0.000 1.082 184 F CA -0.941 57.056 58.000 -0.005 0.000 0.995 184 F CB 1.091 40.087 39.000 -0.008 0.000 1.170 184 F HN 0.195 nan 8.300 nan 0.000 0.478 185 I N 3.762 124.441 120.570 0.182 0.000 2.447 185 I HA 0.501 4.671 4.170 -0.001 0.000 0.287 185 I C -0.905 175.285 176.117 0.123 0.000 1.023 185 I CA -0.959 60.410 61.300 0.115 0.000 1.083 185 I CB 1.720 39.758 38.000 0.063 0.000 1.245 185 I HN 0.421 nan 8.210 nan 0.000 0.434 186 V N 2.137 122.118 119.914 0.113 0.000 3.074 186 V HA 0.647 4.766 4.120 -0.001 0.000 0.314 186 V C -0.753 175.407 176.094 0.111 0.000 1.117 186 V CA -0.635 61.735 62.300 0.116 0.000 1.014 186 V CB 2.152 34.047 31.823 0.120 0.000 1.057 186 V HN 0.817 nan 8.190 nan 0.000 0.438 187 E N 1.204 121.473 120.200 0.114 0.000 2.187 187 E HA 0.747 5.096 4.350 -0.001 0.000 0.268 187 E C -0.695 175.956 176.600 0.086 0.000 0.896 187 E CA -0.841 55.609 56.400 0.084 0.000 0.766 187 E CB 2.018 31.745 29.700 0.045 0.000 1.142 187 E HN 1.242 nan 8.360 nan 0.000 0.408 188 A N 4.515 127.360 122.820 0.041 0.000 2.324 188 A HA 0.604 4.924 4.320 -0.001 0.000 0.330 188 A C -0.779 176.726 177.584 -0.132 0.000 1.165 188 A CA -0.561 51.399 52.037 -0.127 0.000 0.813 188 A CB 1.097 20.072 19.000 -0.041 0.000 1.197 188 A HN 0.580 nan 8.150 nan 0.000 0.484 189 K N 1.165 121.434 120.400 -0.218 0.000 2.527 189 K HA 0.665 4.985 4.320 -0.001 0.000 0.260 189 K C -2.401 174.125 176.600 -0.123 0.000 0.937 189 K CA -0.599 55.618 56.287 -0.118 0.000 0.826 189 K CB 1.902 34.344 32.500 -0.096 0.000 1.359 189 K HN 0.633 nan 8.250 nan 0.000 0.434 190 I N 3.487 124.024 120.570 -0.055 0.000 2.649 190 I HA 0.319 4.488 4.170 -0.001 0.000 0.289 190 I C -0.557 175.457 176.117 -0.172 0.000 1.222 190 I CA 0.044 61.294 61.300 -0.084 0.000 1.046 190 I CB 1.434 39.467 38.000 0.055 0.000 1.272 190 I HN 0.820 nan 8.210 nan 0.000 0.425 191 K N 3.979 124.154 120.400 -0.374 0.000 1.791 191 K HA -0.311 4.009 4.320 -0.001 0.000 0.140 191 K C 0.789 177.187 176.600 -0.337 0.000 1.312 191 K CA 1.793 57.791 56.287 -0.482 0.000 0.382 191 K CB -0.886 31.151 32.500 -0.772 0.000 0.635 191 K HN 0.831 nan 8.250 nan 0.000 0.838 192 E N 0.460 120.388 120.200 -0.453 0.000 2.463 192 E HA 0.040 4.390 4.350 -0.001 0.000 0.193 192 E C -0.480 175.882 176.600 -0.397 0.000 1.041 192 E CA -0.041 56.113 56.400 -0.409 0.000 0.879 192 E CB 0.226 29.669 29.700 -0.428 0.000 0.997 192 E HN 0.264 nan 8.360 nan 0.000 0.478 193 Y N 0.409 120.659 120.300 -0.083 0.000 2.313 193 Y HA 0.407 4.957 4.550 -0.001 0.000 0.332 193 Y C 0.001 175.869 175.900 -0.053 0.000 1.071 193 Y CA -0.535 57.541 58.100 -0.040 0.000 1.169 193 Y CB 1.029 39.489 38.460 0.001 0.000 1.192 193 Y HN -0.166 nan 8.280 nan 0.000 0.487 194 R N 0.982 121.546 120.500 0.105 0.000 2.673 194 R HA 0.750 5.090 4.340 -0.001 0.000 0.281 194 R C -0.899 175.429 176.300 0.046 0.000 0.991 194 R CA -0.932 55.193 56.100 0.042 0.000 0.896 194 R CB 2.172 32.476 30.300 0.007 0.000 1.201 194 R HN 0.740 nan 8.270 nan 0.000 0.457 195 T N -0.747 113.825 114.554 0.031 0.000 2.864 195 T HA 0.631 4.981 4.350 -0.001 0.000 0.299 195 T C -0.643 174.079 174.700 0.036 0.000 1.166 195 T CA -0.946 61.173 62.100 0.030 0.000 1.007 195 T CB 1.249 70.131 68.868 0.024 0.000 1.219 195 T HN 0.268 nan 8.240 nan 0.000 0.506 196 L N 0.302 121.545 121.223 0.034 0.000 2.319 196 L HA 0.896 5.235 4.340 -0.001 0.000 0.267 196 L C 0.452 177.347 176.870 0.043 0.000 1.011 196 L CA -1.030 53.836 54.840 0.043 0.000 0.818 196 L CB 2.143 44.222 42.059 0.034 0.000 1.316 196 L HN 1.110 nan 8.230 nan 0.000 0.432 197 G N 0.402 109.236 108.800 0.057 0.000 2.733 197 G HA2 0.535 4.495 3.960 -0.001 0.000 0.297 197 G HA3 0.535 4.495 3.960 -0.001 0.000 0.297 197 G C -2.097 172.839 174.900 0.060 0.000 1.422 197 G CA -0.262 44.869 45.100 0.050 0.000 0.942 197 G HN 0.557 nan 8.290 nan 0.000 0.510 198 E N -0.138 120.094 120.200 0.054 0.000 2.312 198 E HA 0.777 5.126 4.350 -0.001 0.000 0.267 198 E C -0.125 176.519 176.600 0.074 0.000 0.894 198 E CA -0.732 55.711 56.400 0.072 0.000 0.773 198 E CB 2.442 32.174 29.700 0.053 0.000 1.241 198 E HN 1.056 nan 8.360 nan 0.000 0.432 199 G N 1.440 110.309 108.800 0.115 0.000 2.441 199 G HA2 0.125 4.085 3.960 -0.001 0.000 0.294 199 G HA3 0.125 4.085 3.960 -0.001 0.000 0.294 199 G C -0.645 174.371 174.900 0.193 0.000 1.393 199 G CA -0.626 44.539 45.100 0.109 0.000 0.796 199 G HN 0.457 nan 8.290 nan 0.000 0.494 200 K N -0.562 119.929 120.400 0.151 0.000 2.444 200 K HA 0.264 4.583 4.320 -0.001 0.000 0.193 200 K C 0.759 177.513 176.600 0.257 0.000 1.024 200 K CA 0.872 57.283 56.287 0.206 0.000 1.077 200 K CB 0.331 32.897 32.500 0.110 0.000 0.833 200 K HN 0.568 nan 8.250 nan 0.000 0.517 201 S N -1.132 114.599 115.700 0.052 0.000 2.607 201 S HA 0.325 4.794 4.470 -0.001 0.000 0.273 201 S C 0.282 174.537 174.600 -0.575 0.000 1.148 201 S CA -1.067 56.934 58.200 -0.332 0.000 0.833 201 S CB 1.990 65.083 63.200 -0.180 0.000 1.130 201 S HN -0.095 nan 8.310 nan 0.000 0.470 202 K N 0.839 120.703 120.400 -0.893 0.000 2.097 202 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 202 K C 1.960 178.374 176.600 -0.310 0.000 1.049 202 K CA 1.369 57.307 56.287 -0.582 0.000 0.933 202 K CB -0.263 31.932 32.500 -0.509 0.000 0.717 202 K HN 0.674 nan 8.250 nan 0.000 0.442 203 K N 1.688 121.925 120.400 -0.272 0.000 2.057 203 K HA -0.226 4.093 4.320 -0.001 0.000 0.207 203 K C 2.097 178.606 176.600 -0.151 0.000 1.049 203 K CA 1.676 57.839 56.287 -0.207 0.000 0.931 203 K CB 0.030 32.434 32.500 -0.159 0.000 0.714 203 K HN 0.128 nan 8.250 nan 0.000 0.440 204 E N -0.115 120.017 120.200 -0.113 0.000 2.077 204 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 204 E C 1.769 178.351 176.600 -0.029 0.000 0.989 204 E CA 1.149 57.520 56.400 -0.048 0.000 0.800 204 E CB -0.169 29.520 29.700 -0.018 0.000 0.746 204 E HN 0.432 nan 8.360 nan 0.000 0.452 205 A N 0.968 123.765 122.820 -0.038 0.000 1.933 205 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 205 A C 1.896 179.479 177.584 -0.003 0.000 1.175 205 A CA 1.699 53.740 52.037 0.008 0.000 0.628 205 A CB -0.493 18.535 19.000 0.046 0.000 0.814 205 A HN 0.366 nan 8.150 nan 0.000 0.444 206 E N -0.390 119.758 120.200 -0.087 0.000 2.106 206 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 206 E C 2.235 178.803 176.600 -0.053 0.000 0.984 206 E CA 1.231 57.538 56.400 -0.156 0.000 0.806 206 E CB -0.190 29.164 29.700 -0.577 0.000 0.750 206 E HN 0.738 nan 8.360 nan 0.000 0.458 207 Q N 0.299 120.074 119.800 -0.042 0.000 2.119 207 Q HA -0.135 4.205 4.340 -0.001 0.000 0.201 207 Q C 2.173 178.227 176.000 0.090 0.000 0.972 207 Q CA 0.958 56.797 55.803 0.060 0.000 0.847 207 Q CB -0.032 28.744 28.738 0.063 0.000 0.903 207 Q HN 0.019 nan 8.270 nan 0.000 0.433 208 R N 0.461 120.987 120.500 0.044 0.000 2.075 208 R HA -0.061 4.279 4.340 -0.001 0.000 0.232 208 R C 2.098 178.396 176.300 -0.004 0.000 1.126 208 R CA 1.362 57.466 56.100 0.007 0.000 0.963 208 R CB -0.413 29.896 30.300 0.015 0.000 0.858 208 R HN 0.270 nan 8.270 nan 0.000 0.435 209 A N 0.126 122.980 122.820 0.056 0.000 1.898 209 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 209 A C 2.275 179.911 177.584 0.087 0.000 1.181 209 A CA 1.631 53.718 52.037 0.083 0.000 0.620 209 A CB -0.861 18.234 19.000 0.158 0.000 0.819 209 A HN 0.414 nan 8.150 nan 0.000 0.442 210 A N -0.242 122.673 122.820 0.157 0.000 1.902 210 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 210 A C 2.023 179.609 177.584 0.003 0.000 1.181 210 A CA 1.809 53.940 52.037 0.157 0.000 0.623 210 A CB -0.568 18.592 19.000 0.267 0.000 0.818 210 A HN 0.681 nan 8.150 nan 0.000 0.443 211 E N -0.441 119.664 120.200 -0.159 0.000 2.118 211 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 211 E C 1.763 178.180 176.600 -0.305 0.000 0.992 211 E CA 1.374 57.440 56.400 -0.556 0.000 0.804 211 E CB -0.052 29.102 29.700 -0.911 0.000 0.741 211 E HN 0.575 nan 8.360 nan 0.000 0.458 212 E N 0.467 120.569 120.200 -0.164 0.000 2.072 212 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 212 E C 2.170 178.731 176.600 -0.066 0.000 0.982 212 E CA 0.399 56.739 56.400 -0.100 0.000 0.803 212 E CB -0.355 29.312 29.700 -0.054 0.000 0.755 212 E HN 0.258 nan 8.360 nan 0.000 0.453 213 L N 1.403 122.604 121.223 -0.038 0.000 2.079 213 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 213 L C 2.143 178.981 176.870 -0.053 0.000 1.081 213 L CA 1.310 56.135 54.840 -0.025 0.000 0.752 213 L CB -0.522 41.539 42.059 0.002 0.000 0.896 213 L HN 0.052 nan 8.230 nan 0.000 0.433 214 I N -0.668 119.873 120.570 -0.048 0.000 2.163 214 I HA -0.355 3.815 4.170 -0.001 0.000 0.243 214 I C 2.443 178.518 176.117 -0.071 0.000 1.085 214 I CA 1.515 62.788 61.300 -0.045 0.000 1.347 214 I CB -0.394 37.598 38.000 -0.013 0.000 1.044 214 I HN 0.259 nan 8.210 nan 0.000 0.408 215 K N 0.303 120.655 120.400 -0.080 0.000 2.063 215 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 215 K C 2.095 178.650 176.600 -0.075 0.000 1.048 215 K CA 1.368 57.611 56.287 -0.072 0.000 0.928 215 K CB -0.394 32.062 32.500 -0.074 0.000 0.713 215 K HN 0.136 nan 8.250 nan 0.000 0.442 216 L N 1.621 122.795 121.223 -0.081 0.000 2.012 216 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 216 L C 1.862 178.620 176.870 -0.187 0.000 1.073 216 L CA 1.584 56.370 54.840 -0.090 0.000 0.748 216 L CB -0.408 41.617 42.059 -0.055 0.000 0.891 216 L HN 0.145 nan 8.230 nan 0.000 0.431 217 L N -0.827 120.242 121.223 -0.256 0.000 2.265 217 L HA -0.117 4.222 4.340 -0.001 0.000 0.215 217 L C 1.141 177.894 176.870 -0.195 0.000 1.117 217 L CA 0.549 55.184 54.840 -0.343 0.000 0.782 217 L CB -0.491 41.418 42.059 -0.250 0.000 0.914 217 L HN 0.400 nan 8.230 nan 0.000 0.441 218 E N 0.000 120.125 120.200 -0.125 0.000 2.725 218 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 218 E CA 0.000 56.352 56.400 -0.079 0.000 0.976 218 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440