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 1zz8_1_B DATA FIRST_RESID 6 DATA SEQUENCE TASTGFAELL KDRREQVKMD HAALASLLGE TPETVAAWEN GEGGELTLTQ DATA SEQUENCE LGRIAHVLGT SIGALTPPAG NDLDDGVIIQ MPDERPILKG VRDNVDYYVY DATA SEQUENCE NCLVRTKRAP SLVPLVVDVL TDNPDDAKFN SGHAGNEFLF VLEGEIHMKW DATA SEQUENCE GDKENPKEAL LPTGASMFVE EHVPHAFTAA KGTGSAKLIA VNF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.723 174.700 0.039 0.000 1.109 6 T CA 0.000 62.117 62.100 0.029 0.000 1.349 6 T CB 0.000 68.879 68.868 0.018 0.000 0.612 7 A N 1.037 123.873 122.820 0.027 0.000 1.877 7 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 7 A C 2.778 180.399 177.584 0.061 0.000 1.186 7 A CA 2.917 54.971 52.037 0.027 0.000 0.620 7 A CB -1.055 17.938 19.000 -0.012 0.000 0.822 7 A HN 0.892 nan 8.150 nan 0.000 0.443 8 S N -1.080 114.645 115.700 0.042 0.000 2.359 8 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 8 S C 2.116 176.804 174.600 0.145 0.000 1.035 8 S CA 2.267 60.513 58.200 0.076 0.000 1.018 8 S CB -0.583 62.643 63.200 0.044 0.000 0.876 8 S HN 0.651 nan 8.310 nan 0.000 0.448 9 T N 0.854 115.466 114.554 0.096 0.000 2.674 9 T HA -0.018 4.332 4.350 -0.000 0.000 0.265 9 T C 1.899 176.651 174.700 0.087 0.000 1.039 9 T CA 1.392 63.543 62.100 0.084 0.000 1.150 9 T CB -1.162 67.738 68.868 0.053 0.000 0.864 9 T HN 0.561 nan 8.240 nan 0.000 0.427 10 G N 0.652 109.502 108.800 0.085 0.000 2.440 10 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 10 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 10 G C 1.390 176.346 174.900 0.093 0.000 1.154 10 G CA 0.755 45.899 45.100 0.073 0.000 0.767 10 G HN 0.502 nan 8.290 nan 0.000 0.552 11 F N 2.332 122.277 119.950 -0.009 0.000 2.069 11 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 11 F C 2.865 178.668 175.800 0.005 0.000 1.113 11 F CA 1.791 59.780 58.000 -0.019 0.000 1.214 11 F CB -0.238 38.732 39.000 -0.051 0.000 0.978 11 F HN 0.242 nan 8.300 nan 0.000 0.474 12 A N 0.321 123.143 122.820 0.003 0.000 1.917 12 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 12 A C 2.097 179.612 177.584 -0.114 0.000 1.182 12 A CA 2.720 54.714 52.037 -0.072 0.000 0.633 12 A CB -1.709 17.335 19.000 0.074 0.000 0.819 12 A HN 0.564 nan 8.150 nan 0.000 0.448 13 E N -0.200 119.965 120.200 -0.058 0.000 2.047 13 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 13 E C 1.959 178.512 176.600 -0.077 0.000 0.987 13 E CA 1.232 57.606 56.400 -0.045 0.000 0.799 13 E CB -0.852 28.841 29.700 -0.012 0.000 0.752 13 E HN 0.622 nan 8.360 nan 0.000 0.449 14 L N -0.497 120.665 121.223 -0.102 0.000 2.201 14 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 14 L C 2.755 179.525 176.870 -0.166 0.000 1.105 14 L CA 0.857 55.636 54.840 -0.102 0.000 0.775 14 L CB -0.184 41.837 42.059 -0.064 0.000 0.913 14 L HN 0.358 nan 8.230 nan 0.000 0.440 15 L N 0.365 121.395 121.223 -0.321 0.000 2.027 15 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 15 L C 2.522 179.311 176.870 -0.135 0.000 1.074 15 L CA 1.847 56.480 54.840 -0.345 0.000 0.745 15 L CB -0.571 41.106 42.059 -0.636 0.000 0.898 15 L HN 0.113 nan 8.230 nan 0.000 0.433 16 K N -0.749 119.594 120.400 -0.094 0.000 2.025 16 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 16 K C 1.781 178.369 176.600 -0.019 0.000 1.049 16 K CA 1.702 57.979 56.287 -0.016 0.000 0.933 16 K CB -0.192 32.311 32.500 0.005 0.000 0.714 16 K HN 0.366 nan 8.250 nan 0.000 0.438 17 D N 0.349 120.729 120.400 -0.034 0.000 2.116 17 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 17 D C 2.072 178.359 176.300 -0.021 0.000 0.998 17 D CA 1.207 55.193 54.000 -0.024 0.000 0.836 17 D CB -0.179 40.605 40.800 -0.025 0.000 0.951 17 D HN 0.135 nan 8.370 nan 0.000 0.449 18 R N 1.160 121.642 120.500 -0.030 0.000 2.075 18 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 18 R C 2.142 178.437 176.300 -0.008 0.000 1.126 18 R CA 1.194 57.282 56.100 -0.020 0.000 0.963 18 R CB -0.388 29.896 30.300 -0.026 0.000 0.858 18 R HN 0.056 nan 8.270 nan 0.000 0.435 19 R N 0.405 120.904 120.500 -0.002 0.000 2.081 19 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 19 R C 1.710 178.014 176.300 0.006 0.000 1.131 19 R CA 2.002 58.113 56.100 0.018 0.000 0.960 19 R CB -0.114 30.216 30.300 0.050 0.000 0.856 19 R HN 0.381 nan 8.270 nan 0.000 0.436 20 E N 0.109 120.307 120.200 -0.002 0.000 2.152 20 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 20 E C 2.010 178.603 176.600 -0.010 0.000 0.983 20 E CA 1.221 57.614 56.400 -0.011 0.000 0.818 20 E CB 0.061 29.753 29.700 -0.014 0.000 0.758 20 E HN 0.589 nan 8.360 nan 0.000 0.467 21 Q N 0.776 120.571 119.800 -0.008 0.000 2.297 21 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 21 Q C 1.876 177.872 176.000 -0.007 0.000 0.962 21 Q CA 1.389 57.188 55.803 -0.008 0.000 0.879 21 Q CB -0.047 28.687 28.738 -0.007 0.000 0.947 21 Q HN 0.280 nan 8.270 nan 0.000 0.462 22 V N -2.691 117.220 119.914 -0.005 0.000 3.514 22 V HA 0.322 4.442 4.120 -0.000 0.000 0.301 22 V C -0.393 175.698 176.094 -0.005 0.000 1.346 22 V CA -0.531 61.766 62.300 -0.005 0.000 1.156 22 V CB -0.528 31.293 31.823 -0.004 0.000 1.029 22 V HN 0.157 nan 8.190 nan 0.000 0.428 23 K N 0.400 120.796 120.400 -0.007 0.000 3.619 23 K HA -0.147 4.173 4.320 -0.000 0.000 0.275 23 K C -0.420 176.176 176.600 -0.007 0.000 0.993 23 K CA 1.154 57.435 56.287 -0.010 0.000 0.787 23 K CB -1.718 30.776 32.500 -0.010 0.000 1.431 23 K HN 0.784 nan 8.250 nan 0.000 0.451 24 M N 0.542 120.139 119.600 -0.005 0.000 2.572 24 M HA 0.342 4.822 4.480 -0.000 0.000 0.299 24 M C -0.218 176.076 176.300 -0.010 0.000 1.205 24 M CA -1.018 54.283 55.300 0.003 0.000 0.876 24 M CB 2.256 34.869 32.600 0.023 0.000 1.728 24 M HN 0.272 nan 8.290 nan 0.000 0.458 25 D N -1.355 119.037 120.400 -0.014 0.000 2.506 25 D HA 0.285 4.925 4.640 -0.000 0.000 0.254 25 D C 0.529 176.843 176.300 0.023 0.000 1.089 25 D CA -0.393 53.570 54.000 -0.062 0.000 1.050 25 D CB 0.350 41.101 40.800 -0.081 0.000 1.221 25 D HN 0.644 nan 8.370 nan 0.000 0.589 26 H N -0.727 118.335 119.070 -0.014 0.000 2.353 26 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 26 H C 1.876 177.186 175.328 -0.028 0.000 1.103 26 H CA 1.370 57.403 56.048 -0.024 0.000 1.293 26 H CB 0.111 29.850 29.762 -0.038 0.000 1.372 26 H HN 0.520 nan 8.280 nan 0.000 0.501 27 A N 1.282 124.159 122.820 0.094 0.000 1.845 27 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 27 A C 2.613 180.217 177.584 0.032 0.000 1.195 27 A CA 1.521 53.584 52.037 0.042 0.000 0.616 27 A CB -1.155 17.858 19.000 0.021 0.000 0.832 27 A HN 0.465 nan 8.150 nan 0.000 0.443 28 A N -0.481 122.356 122.820 0.029 0.000 1.892 28 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 28 A C 2.176 179.784 177.584 0.040 0.000 1.188 28 A CA 2.000 54.053 52.037 0.027 0.000 0.631 28 A CB -0.785 18.226 19.000 0.019 0.000 0.822 28 A HN 0.835 nan 8.150 nan 0.000 0.447 29 L N -0.150 121.107 121.223 0.056 0.000 1.970 29 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 29 L C 2.676 179.588 176.870 0.071 0.000 1.071 29 L CA 2.520 57.407 54.840 0.077 0.000 0.751 29 L CB -1.269 40.854 42.059 0.107 0.000 0.889 29 L HN 0.373 nan 8.230 nan 0.000 0.432 30 A N -0.601 122.243 122.820 0.041 0.000 1.859 30 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 30 A C 2.571 180.166 177.584 0.019 0.000 1.198 30 A CA 3.082 55.119 52.037 -0.000 0.000 0.629 30 A CB -1.593 17.379 19.000 -0.046 0.000 0.830 30 A HN 0.697 nan 8.150 nan 0.000 0.446 31 S N -0.443 115.269 115.700 0.019 0.000 2.372 31 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 31 S C 2.036 176.658 174.600 0.035 0.000 1.044 31 S CA 1.852 60.065 58.200 0.021 0.000 1.050 31 S CB -0.590 62.622 63.200 0.019 0.000 0.901 31 S HN 0.443 nan 8.310 nan 0.000 0.447 32 L N -0.001 121.249 121.223 0.045 0.000 2.131 32 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 32 L C 1.854 178.773 176.870 0.080 0.000 1.092 32 L CA 0.803 55.678 54.840 0.058 0.000 0.759 32 L CB -0.024 42.070 42.059 0.058 0.000 0.903 32 L HN 0.441 nan 8.230 nan 0.000 0.435 33 L N -1.222 120.056 121.223 0.092 0.000 2.607 33 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 33 L C 1.209 178.135 176.870 0.095 0.000 1.123 33 L CA 0.436 55.349 54.840 0.122 0.000 0.890 33 L CB -0.054 42.119 42.059 0.190 0.000 1.103 33 L HN 0.394 nan 8.230 nan 0.000 0.468 34 G N 0.495 109.331 108.800 0.059 0.000 2.221 34 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.265 34 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.265 34 G C 0.066 174.980 174.900 0.025 0.000 1.041 34 G CA 0.089 45.213 45.100 0.040 0.000 0.807 34 G HN 0.327 nan 8.290 nan 0.000 0.502 35 E N -0.652 119.547 120.200 -0.001 0.000 2.370 35 E HA 0.683 5.033 4.350 -0.000 0.000 0.259 35 E C 0.541 177.086 176.600 -0.091 0.000 0.947 35 E CA 0.089 56.452 56.400 -0.062 0.000 0.809 35 E CB 1.273 30.889 29.700 -0.139 0.000 1.300 35 E HN 0.469 nan 8.360 nan 0.000 0.419 36 T N -2.000 112.468 114.554 -0.143 0.000 2.907 36 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 36 T C -1.841 172.761 174.700 -0.163 0.000 1.004 36 T CA -1.827 60.200 62.100 -0.122 0.000 1.063 36 T CB 1.611 70.415 68.868 -0.107 0.000 0.992 36 T HN 0.064 nan 8.240 nan 0.000 0.483 37 P HA -0.110 nan 4.420 nan 0.000 0.216 37 P C 1.568 178.762 177.300 -0.177 0.000 1.150 37 P CA 1.934 64.979 63.100 -0.091 0.000 0.843 37 P CB -0.217 31.482 31.700 -0.002 0.000 0.787 38 E N 0.202 120.311 120.200 -0.153 0.000 2.110 38 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 38 E C 2.053 178.496 176.600 -0.262 0.000 0.988 38 E CA 2.006 58.307 56.400 -0.165 0.000 0.804 38 E CB -1.991 27.645 29.700 -0.107 0.000 0.745 38 E HN 0.275 nan 8.360 nan 0.000 0.458 39 T N 0.325 114.678 114.554 -0.335 0.000 2.643 39 T HA -0.126 4.224 4.350 -0.000 0.000 0.264 39 T C 2.201 176.380 174.700 -0.868 0.000 1.045 39 T CA 1.671 63.448 62.100 -0.538 0.000 1.155 39 T CB -0.451 68.089 68.868 -0.548 0.000 0.863 39 T HN 0.270 nan 8.240 nan 0.000 0.420 40 V N 1.817 121.233 119.914 -0.830 0.000 2.380 40 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 40 V C 2.803 178.604 176.094 -0.489 0.000 1.063 40 V CA 1.785 63.666 62.300 -0.698 0.000 1.055 40 V CB -1.163 30.441 31.823 -0.366 0.000 0.657 40 V HN 0.554 nan 8.190 nan 0.000 0.455 41 A N -0.360 122.117 122.820 -0.571 0.000 1.968 41 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 41 A C 2.422 179.876 177.584 -0.217 0.000 1.169 41 A CA 1.691 53.412 52.037 -0.528 0.000 0.638 41 A CB -0.592 18.159 19.000 -0.414 0.000 0.812 41 A HN 0.557 nan 8.150 nan 0.000 0.446 42 A N -0.707 121.986 122.820 -0.213 0.000 1.877 42 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 42 A C 1.967 179.630 177.584 0.131 0.000 1.186 42 A CA 1.528 53.527 52.037 -0.063 0.000 0.620 42 A CB -0.870 18.067 19.000 -0.104 0.000 0.822 42 A HN 0.718 nan 8.150 nan 0.000 0.443 43 W N 0.116 121.425 121.300 0.016 0.000 2.338 43 W HA -0.101 4.559 4.660 -0.000 0.000 0.304 43 W C 2.060 178.614 176.519 0.058 0.000 1.212 43 W CA 1.119 58.531 57.345 0.113 0.000 1.264 43 W CB -1.151 28.420 29.460 0.185 0.000 1.142 43 W HN 0.506 nan 8.180 nan 0.000 0.512 44 E N -0.547 119.771 120.200 0.197 0.000 2.478 44 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 44 E C 1.696 178.339 176.600 0.071 0.000 1.046 44 E CA 0.278 56.724 56.400 0.077 0.000 0.870 44 E CB -0.389 29.333 29.700 0.037 0.000 0.818 44 E HN 0.395 nan 8.360 nan 0.000 0.527 45 N N -0.548 118.203 118.700 0.085 0.000 2.373 45 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 45 N C 0.850 176.413 175.510 0.087 0.000 1.082 45 N CA 0.597 53.687 53.050 0.067 0.000 0.885 45 N CB 0.524 39.038 38.487 0.046 0.000 0.977 45 N HN 0.173 nan 8.380 nan 0.000 0.462 46 G N 1.137 110.017 108.800 0.133 0.000 2.154 46 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.186 46 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.186 46 G C -0.043 174.944 174.900 0.144 0.000 1.000 46 G CA -0.244 44.937 45.100 0.136 0.000 0.664 46 G HN 0.468 nan 8.290 nan 0.000 0.513 47 E N 0.256 120.567 120.200 0.184 0.000 2.423 47 E HA 0.367 4.717 4.350 -0.000 0.000 0.198 47 E C 1.825 178.563 176.600 0.229 0.000 1.038 47 E CA 0.187 56.691 56.400 0.174 0.000 1.011 47 E CB 0.494 30.288 29.700 0.158 0.000 1.118 47 E HN 0.384 nan 8.360 nan 0.000 0.451 48 G N 0.458 109.380 108.800 0.203 0.000 3.042 48 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.212 48 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.212 48 G C 1.333 176.125 174.900 -0.180 0.000 1.166 48 G CA 0.252 45.351 45.100 -0.001 0.000 0.767 48 G HN 0.358 nan 8.290 nan 0.000 0.546 49 G N 1.086 109.847 108.800 -0.066 0.000 2.545 49 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.222 49 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.222 49 G C 1.344 176.175 174.900 -0.115 0.000 1.126 49 G CA 0.723 45.769 45.100 -0.092 0.000 0.754 49 G HN 0.416 nan 8.290 nan 0.000 0.583 50 E N -0.039 120.113 120.200 -0.080 0.000 2.437 50 E HA 0.211 4.561 4.350 -0.000 0.000 0.189 50 E C 0.582 177.119 176.600 -0.105 0.000 1.054 50 E CA -0.305 56.051 56.400 -0.072 0.000 0.874 50 E CB 0.121 29.808 29.700 -0.022 0.000 1.011 50 E HN 0.370 nan 8.360 nan 0.000 0.474 51 L N 2.006 123.107 121.223 -0.203 0.000 2.453 51 L HA 0.023 4.363 4.340 -0.000 0.000 0.272 51 L C 1.207 177.943 176.870 -0.223 0.000 1.182 51 L CA 0.039 54.720 54.840 -0.264 0.000 0.858 51 L CB 0.447 42.181 42.059 -0.541 0.000 1.120 51 L HN 0.025 nan 8.230 nan 0.000 0.474 52 T N -0.015 114.445 114.554 -0.156 0.000 2.788 52 T HA 0.132 4.482 4.350 -0.000 0.000 0.287 52 T C 0.965 175.582 174.700 -0.138 0.000 1.007 52 T CA -0.769 61.258 62.100 -0.121 0.000 1.005 52 T CB 1.058 69.882 68.868 -0.073 0.000 1.012 52 T HN 0.486 nan 8.240 nan 0.000 0.530 53 L N 1.314 122.474 121.223 -0.105 0.000 2.012 53 L HA -0.024 4.315 4.340 -0.000 0.000 0.210 53 L C 2.611 179.434 176.870 -0.077 0.000 1.073 53 L CA 2.247 57.032 54.840 -0.093 0.000 0.748 53 L CB -1.609 40.411 42.059 -0.065 0.000 0.891 53 L HN 0.952 nan 8.230 nan 0.000 0.431 54 T N -0.508 114.010 114.554 -0.061 0.000 2.684 54 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 54 T C 1.817 176.489 174.700 -0.047 0.000 1.036 54 T CA 1.947 64.020 62.100 -0.045 0.000 1.148 54 T CB -0.254 68.594 68.868 -0.033 0.000 0.863 54 T HN 0.518 nan 8.240 nan 0.000 0.436 55 Q N 0.337 120.098 119.800 -0.064 0.000 2.170 55 Q HA 0.043 4.383 4.340 -0.000 0.000 0.203 55 Q C 2.369 178.307 176.000 -0.104 0.000 0.976 55 Q CA 0.965 56.729 55.803 -0.066 0.000 0.858 55 Q CB -0.372 28.316 28.738 -0.084 0.000 0.907 55 Q HN 0.463 nan 8.270 nan 0.000 0.433 56 L N -0.160 120.974 121.223 -0.148 0.000 2.093 56 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 56 L C 2.366 179.214 176.870 -0.037 0.000 1.085 56 L CA 1.043 55.797 54.840 -0.144 0.000 0.755 56 L CB -0.707 41.240 42.059 -0.186 0.000 0.904 56 L HN 0.347 nan 8.230 nan 0.000 0.435 57 G N -0.370 108.413 108.800 -0.028 0.000 2.421 57 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 57 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 57 G C 1.685 176.615 174.900 0.049 0.000 1.171 57 G CA 0.657 45.762 45.100 0.009 0.000 0.775 57 G HN 0.179 nan 8.290 nan 0.000 0.543 58 R N 0.193 120.714 120.500 0.034 0.000 2.091 58 R HA 0.021 4.361 4.340 -0.000 0.000 0.238 58 R C 2.598 178.984 176.300 0.143 0.000 1.136 58 R CA 1.250 57.397 56.100 0.079 0.000 0.959 58 R CB -0.463 29.874 30.300 0.062 0.000 0.856 58 R HN 0.472 nan 8.270 nan 0.000 0.437 59 I N -0.228 120.404 120.570 0.103 0.000 2.179 59 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 59 I C 2.347 178.536 176.117 0.121 0.000 1.088 59 I CA 1.335 62.711 61.300 0.126 0.000 1.357 59 I CB -0.439 37.611 38.000 0.082 0.000 1.051 59 I HN 0.280 nan 8.210 nan 0.000 0.409 60 A N 0.178 123.062 122.820 0.107 0.000 1.902 60 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 60 A C 2.172 179.814 177.584 0.097 0.000 1.181 60 A CA 2.202 54.295 52.037 0.092 0.000 0.623 60 A CB -1.004 18.044 19.000 0.080 0.000 0.818 60 A HN 0.563 nan 8.150 nan 0.000 0.443 61 H N -0.292 118.799 119.070 0.036 0.000 2.267 61 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 61 H C 1.827 177.178 175.328 0.038 0.000 1.080 61 H CA 2.315 58.382 56.048 0.032 0.000 1.278 61 H CB -0.475 29.305 29.762 0.030 0.000 1.365 61 H HN 0.077 nan 8.280 nan 0.000 0.489 62 V N 0.683 120.599 119.914 0.003 0.000 2.453 62 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 62 V C 2.241 178.302 176.094 -0.054 0.000 1.068 62 V CA 1.806 64.080 62.300 -0.045 0.000 1.070 62 V CB -0.502 31.377 31.823 0.094 0.000 0.664 62 V HN 0.439 nan 8.190 nan 0.000 0.461 63 L N 0.238 121.454 121.223 -0.011 0.000 2.629 63 L HA 0.275 4.615 4.340 -0.000 0.000 0.230 63 L C 1.642 178.495 176.870 -0.030 0.000 1.151 63 L CA 0.581 55.419 54.840 -0.005 0.000 0.924 63 L CB -0.660 41.414 42.059 0.026 0.000 1.137 63 L HN 0.521 nan 8.230 nan 0.000 0.457 64 G N 0.680 109.433 108.800 -0.079 0.000 2.321 64 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.287 64 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.287 64 G C 0.297 175.183 174.900 -0.024 0.000 1.018 64 G CA 0.967 46.023 45.100 -0.073 0.000 0.855 64 G HN 0.400 nan 8.290 nan 0.000 0.507 65 T N -1.743 112.810 114.554 -0.001 0.000 2.590 65 T HA 0.770 5.120 4.350 -0.000 0.000 0.282 65 T C 0.515 175.235 174.700 0.034 0.000 0.989 65 T CA 0.806 62.916 62.100 0.016 0.000 1.091 65 T CB 1.213 70.089 68.868 0.014 0.000 1.460 65 T HN 1.184 nan 8.240 nan 0.000 0.499 66 S N -0.369 115.352 115.700 0.035 0.000 2.718 66 S HA 0.549 5.019 4.470 -0.000 0.000 0.300 66 S C 1.424 176.052 174.600 0.046 0.000 1.117 66 S CA -0.778 57.447 58.200 0.041 0.000 1.002 66 S CB 0.570 63.790 63.200 0.033 0.000 1.092 66 S HN 0.626 nan 8.310 nan 0.000 0.542 67 I N 1.147 121.743 120.570 0.043 0.000 2.179 67 I HA -0.040 4.130 4.170 -0.000 0.000 0.242 67 I C 2.787 178.934 176.117 0.050 0.000 1.088 67 I CA 1.485 62.813 61.300 0.047 0.000 1.357 67 I CB -1.125 36.886 38.000 0.019 0.000 1.051 67 I HN 0.940 nan 8.210 nan 0.000 0.409 68 G N 0.860 109.681 108.800 0.035 0.000 2.513 68 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 68 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 68 G C 1.775 176.697 174.900 0.037 0.000 1.160 68 G CA 1.013 46.132 45.100 0.032 0.000 0.767 68 G HN 0.523 nan 8.290 nan 0.000 0.571 69 A N -0.228 122.612 122.820 0.035 0.000 2.121 69 A HA 0.291 4.611 4.320 -0.000 0.000 0.218 69 A C 2.155 179.757 177.584 0.031 0.000 1.154 69 A CA 0.851 52.904 52.037 0.028 0.000 0.679 69 A CB -0.157 18.855 19.000 0.021 0.000 0.795 69 A HN 0.393 nan 8.150 nan 0.000 0.458 70 L N -0.071 121.186 121.223 0.057 0.000 2.640 70 L HA 0.121 4.461 4.340 -0.000 0.000 0.230 70 L C 0.550 177.512 176.870 0.153 0.000 1.123 70 L CA 0.381 55.265 54.840 0.075 0.000 0.900 70 L CB 0.109 42.244 42.059 0.127 0.000 1.146 70 L HN 0.426 nan 8.230 nan 0.000 0.484 71 T N -2.333 112.290 114.554 0.114 0.000 2.885 71 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 71 T C -2.578 172.161 174.700 0.065 0.000 1.019 71 T CA -2.062 60.105 62.100 0.112 0.000 1.010 71 T CB 2.013 70.925 68.868 0.074 0.000 1.022 71 T HN -0.190 nan 8.240 nan 0.000 0.466 72 P HA 0.263 nan 4.420 nan 0.000 0.271 72 P C -2.192 175.125 177.300 0.028 0.000 1.233 72 P CA -0.905 62.219 63.100 0.039 0.000 0.789 72 P CB -0.523 31.201 31.700 0.040 0.000 0.951 73 P HA 0.084 nan 4.420 nan 0.000 0.273 73 P C 0.827 178.136 177.300 0.014 0.000 1.250 73 P CA -0.289 62.821 63.100 0.017 0.000 0.793 73 P CB 0.296 32.005 31.700 0.015 0.000 1.011 74 A N 0.811 123.638 122.820 0.012 0.000 1.958 74 A HA 0.118 4.438 4.320 -0.000 0.000 0.221 74 A C 1.192 178.781 177.584 0.008 0.000 1.178 74 A CA 2.014 54.056 52.037 0.009 0.000 0.642 74 A CB -1.544 17.461 19.000 0.007 0.000 0.816 74 A HN 1.100 nan 8.150 nan 0.000 0.453 75 G N -2.169 106.636 108.800 0.009 0.000 2.541 75 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 75 G HA3 0.039 3.999 3.960 -0.000 0.000 0.686 75 G C -0.842 174.062 174.900 0.006 0.000 1.286 75 G CA -0.115 44.989 45.100 0.008 0.000 0.894 75 G HN 0.640 nan 8.290 nan 0.000 0.575 76 N N 0.619 119.322 118.700 0.005 0.000 2.424 76 N HA 0.472 5.212 4.740 -0.000 0.000 0.271 76 N C -0.145 175.366 175.510 0.002 0.000 0.985 76 N CA 0.089 53.142 53.050 0.004 0.000 0.921 76 N CB 1.502 39.991 38.487 0.003 0.000 1.149 76 N HN 0.625 nan 8.380 nan 0.000 0.492 77 D N 2.900 123.301 120.400 0.001 0.000 2.501 77 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 77 D C 0.170 176.470 176.300 -0.001 0.000 1.202 77 D CA -0.060 53.940 54.000 0.000 0.000 0.829 77 D CB -0.039 40.762 40.800 0.000 0.000 1.023 77 D HN 0.286 nan 8.370 nan 0.000 0.499 78 L N 0.260 121.482 121.223 -0.001 0.000 2.343 78 L HA 0.384 4.723 4.340 -0.000 0.000 0.275 78 L C 0.000 176.869 176.870 -0.003 0.000 1.056 78 L CA -0.916 53.922 54.840 -0.003 0.000 0.804 78 L CB 1.294 43.351 42.059 -0.004 0.000 1.203 78 L HN -0.148 nan 8.230 nan 0.000 0.440 79 D N 2.010 122.408 120.400 -0.004 0.000 2.456 79 D HA 0.134 4.774 4.640 -0.000 0.000 0.219 79 D C -0.418 175.879 176.300 -0.005 0.000 1.126 79 D CA -0.247 53.750 54.000 -0.004 0.000 0.890 79 D CB 0.300 41.097 40.800 -0.005 0.000 1.025 79 D HN 0.499 nan 8.370 nan 0.000 0.511 80 D N 2.959 123.356 120.400 -0.005 0.000 2.708 80 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 80 D C 1.123 177.419 176.300 -0.007 0.000 1.146 80 D CA 1.612 55.609 54.000 -0.006 0.000 0.662 80 D CB -1.079 39.717 40.800 -0.006 0.000 1.059 80 D HN 0.745 nan 8.370 nan 0.000 0.428 81 G N -2.542 106.254 108.800 -0.007 0.000 2.213 81 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.236 81 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.236 81 G C 0.347 175.241 174.900 -0.010 0.000 0.991 81 G CA 0.448 45.543 45.100 -0.009 0.000 0.629 81 G HN 1.417 nan 8.290 nan 0.000 0.517 82 V N -1.004 118.904 119.914 -0.010 0.000 3.102 82 V HA 0.932 5.052 4.120 -0.000 0.000 0.312 82 V C -0.522 175.566 176.094 -0.009 0.000 1.135 82 V CA -0.773 61.520 62.300 -0.011 0.000 1.022 82 V CB 2.483 34.298 31.823 -0.014 0.000 1.056 82 V HN 0.998 nan 8.190 nan 0.000 0.436 83 I N 2.795 123.360 120.570 -0.010 0.000 2.656 83 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 83 I C -1.549 174.563 176.117 -0.009 0.000 1.144 83 I CA -0.817 60.478 61.300 -0.007 0.000 1.038 83 I CB 1.902 39.899 38.000 -0.005 0.000 1.244 83 I HN 0.803 nan 8.210 nan 0.000 0.420 84 I N 6.095 126.660 120.570 -0.007 0.000 2.740 84 I HA 0.448 4.618 4.170 -0.000 0.000 0.303 84 I C -0.863 175.251 176.117 -0.005 0.000 1.044 84 I CA -0.544 60.751 61.300 -0.008 0.000 1.064 84 I CB 2.080 40.075 38.000 -0.009 0.000 1.249 84 I HN 0.515 nan 8.210 nan 0.000 0.433 85 Q N 5.338 125.135 119.800 -0.005 0.000 2.274 85 Q HA 0.435 4.775 4.340 -0.000 0.000 0.268 85 Q C -1.467 174.531 176.000 -0.003 0.000 1.015 85 Q CA -0.896 54.906 55.803 -0.003 0.000 0.775 85 Q CB 1.737 30.474 28.738 -0.001 0.000 1.256 85 Q HN 0.478 nan 8.270 nan 0.000 0.442 86 M N 4.602 124.201 119.600 -0.002 0.000 2.241 86 M HA 0.208 4.688 4.480 -0.000 0.000 0.335 86 M C -1.524 174.776 176.300 0.000 0.000 1.122 86 M CA -2.391 52.908 55.300 -0.002 0.000 1.164 86 M CB -0.002 32.597 32.600 -0.001 0.000 1.459 86 M HN 0.492 nan 8.290 nan 0.000 0.461 87 P HA -0.164 nan 4.420 nan 0.000 0.222 87 P C 0.178 177.481 177.300 0.004 0.000 1.142 87 P CA 1.444 64.546 63.100 0.002 0.000 0.788 87 P CB -0.056 31.645 31.700 0.001 0.000 0.767 88 D N -0.510 119.892 120.400 0.004 0.000 2.462 88 D HA -0.005 4.635 4.640 -0.000 0.000 0.221 88 D C 0.554 176.857 176.300 0.006 0.000 1.173 88 D CA -0.010 53.993 54.000 0.005 0.000 0.831 88 D CB -0.133 40.669 40.800 0.004 0.000 1.001 88 D HN 0.370 nan 8.370 nan 0.000 0.499 89 E N 0.394 120.598 120.200 0.006 0.000 2.734 89 E HA 0.226 4.576 4.350 -0.000 0.000 0.211 89 E C -0.072 176.533 176.600 0.009 0.000 0.991 89 E CA -0.657 55.747 56.400 0.007 0.000 1.065 89 E CB 0.323 30.026 29.700 0.004 0.000 1.047 89 E HN -0.037 nan 8.360 nan 0.000 0.470 90 R N 2.911 123.418 120.500 0.012 0.000 2.298 90 R HA 0.235 4.575 4.340 -0.000 0.000 0.310 90 R C -2.119 174.194 176.300 0.021 0.000 1.068 90 R CA -1.613 54.496 56.100 0.016 0.000 0.957 90 R CB 0.285 30.596 30.300 0.019 0.000 1.003 90 R HN 0.142 nan 8.270 nan 0.000 0.454 91 P HA 0.106 nan 4.420 nan 0.000 0.271 91 P C -0.493 176.831 177.300 0.041 0.000 1.218 91 P CA 0.167 63.282 63.100 0.025 0.000 0.780 91 P CB 0.898 32.608 31.700 0.018 0.000 0.901 92 I N 2.359 122.957 120.570 0.047 0.000 2.466 92 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 92 I C -0.452 175.716 176.117 0.085 0.000 1.026 92 I CA -0.987 60.355 61.300 0.069 0.000 1.078 92 I CB 2.029 40.061 38.000 0.054 0.000 1.249 92 I HN 0.166 nan 8.210 nan 0.000 0.429 93 L N 7.132 128.438 121.223 0.139 0.000 2.362 93 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 93 L C -0.954 176.052 176.870 0.227 0.000 0.998 93 L CA -0.301 54.638 54.840 0.165 0.000 0.820 93 L CB 1.475 43.632 42.059 0.163 0.000 1.270 93 L HN 0.405 nan 8.230 nan 0.000 0.415 94 K N 4.220 124.715 120.400 0.160 0.000 2.264 94 K HA 0.574 4.894 4.320 -0.000 0.000 0.277 94 K C 0.064 176.766 176.600 0.170 0.000 1.067 94 K CA -0.397 55.971 56.287 0.135 0.000 0.900 94 K CB 1.173 33.721 32.500 0.079 0.000 1.124 94 K HN 0.864 nan 8.250 nan 0.000 0.469 95 G N 1.972 110.901 108.800 0.215 0.000 2.355 95 G HA2 0.331 4.291 3.960 -0.000 0.000 0.276 95 G HA3 0.331 4.291 3.960 -0.000 0.000 0.276 95 G C -0.403 174.582 174.900 0.141 0.000 1.198 95 G CA -0.396 44.862 45.100 0.264 0.000 0.876 95 G HN 0.338 nan 8.290 nan 0.000 0.478 96 V N 2.991 122.971 119.914 0.110 0.000 2.483 96 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 96 V C 0.150 176.252 176.094 0.015 0.000 1.035 96 V CA -0.855 61.479 62.300 0.057 0.000 0.896 96 V CB 1.780 33.629 31.823 0.045 0.000 0.986 96 V HN 0.777 nan 8.190 nan 0.000 0.447 97 R N 2.433 122.909 120.500 -0.039 0.000 2.483 97 R HA 0.448 4.788 4.340 -0.000 0.000 0.303 97 R C -0.950 175.291 176.300 -0.098 0.000 0.987 97 R CA -0.407 55.614 56.100 -0.132 0.000 0.881 97 R CB 0.831 30.898 30.300 -0.387 0.000 1.177 97 R HN 0.775 nan 8.270 nan 0.000 0.451 98 D N 3.553 123.911 120.400 -0.069 0.000 2.802 98 D HA -0.293 4.347 4.640 -0.000 0.000 0.229 98 D C -0.369 175.917 176.300 -0.024 0.000 1.203 98 D CA 0.890 54.863 54.000 -0.045 0.000 0.712 98 D CB -0.567 40.199 40.800 -0.057 0.000 0.973 98 D HN 0.842 nan 8.370 nan 0.000 0.407 99 N N -1.202 117.490 118.700 -0.012 0.000 2.678 99 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 99 N C -0.841 174.675 175.510 0.009 0.000 1.119 99 N CA 1.096 54.146 53.050 0.001 0.000 0.718 99 N CB -0.377 38.110 38.487 0.001 0.000 1.060 99 N HN 0.269 nan 8.380 nan 0.000 0.552 100 V N 0.751 120.673 119.914 0.013 0.000 2.540 100 V HA 0.235 4.355 4.120 -0.000 0.000 0.302 100 V C -0.162 175.966 176.094 0.057 0.000 1.035 100 V CA -0.776 61.547 62.300 0.038 0.000 0.873 100 V CB 1.952 33.812 31.823 0.062 0.000 0.992 100 V HN 0.017 nan 8.190 nan 0.000 0.428 101 D N 2.772 123.200 120.400 0.048 0.000 2.383 101 D HA 0.176 4.816 4.640 -0.000 0.000 0.245 101 D C 0.125 176.452 176.300 0.044 0.000 1.263 101 D CA 0.224 54.251 54.000 0.045 0.000 0.936 101 D CB 0.482 41.297 40.800 0.025 0.000 1.053 101 D HN 0.561 nan 8.370 nan 0.000 0.507 102 Y N 2.258 122.474 120.300 -0.140 0.000 2.190 102 Y HA 0.123 4.673 4.550 -0.000 0.000 0.290 102 Y C -0.004 175.742 175.900 -0.257 0.000 1.115 102 Y CA 1.018 58.948 58.100 -0.284 0.000 1.107 102 Y CB 0.279 38.446 38.460 -0.488 0.000 1.033 102 Y HN 0.344 nan 8.280 nan 0.000 0.502 103 Y N -1.756 118.536 120.300 -0.013 0.000 2.633 103 Y HA 0.590 5.140 4.550 -0.000 0.000 0.339 103 Y C -0.974 174.764 175.900 -0.270 0.000 1.045 103 Y CA -1.638 56.314 58.100 -0.246 0.000 1.098 103 Y CB 1.899 40.069 38.460 -0.484 0.000 1.296 103 Y HN -0.529 nan 8.280 nan 0.000 0.494 104 V N 1.492 121.330 119.914 -0.127 0.000 2.482 104 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 104 V C -1.515 174.496 176.094 -0.138 0.000 1.026 104 V CA -1.107 61.144 62.300 -0.082 0.000 0.856 104 V CB 1.047 32.859 31.823 -0.018 0.000 1.001 104 V HN 0.545 nan 8.190 nan 0.000 0.424 105 Y N 3.132 123.472 120.300 0.067 0.000 2.383 105 Y HA 0.414 4.964 4.550 -0.000 0.000 0.344 105 Y C 0.564 176.472 175.900 0.014 0.000 0.986 105 Y CA -0.503 57.614 58.100 0.028 0.000 1.175 105 Y CB 0.701 39.183 38.460 0.037 0.000 1.152 105 Y HN 0.619 nan 8.280 nan 0.000 0.511 106 N N 2.655 121.435 118.700 0.134 0.000 2.678 106 N HA 0.260 5.000 4.740 -0.000 0.000 0.231 106 N C -1.289 174.264 175.510 0.071 0.000 1.038 106 N CA -0.386 52.711 53.050 0.079 0.000 0.932 106 N CB 0.438 38.949 38.487 0.040 0.000 1.176 106 N HN 0.474 nan 8.380 nan 0.000 0.511 107 C N 2.661 122.001 119.300 0.066 0.000 2.633 107 C HA 0.149 4.609 4.460 -0.000 0.000 0.415 107 C C 1.192 176.198 174.990 0.026 0.000 1.393 107 C CA -0.746 58.296 59.018 0.040 0.000 1.700 107 C CB -1.428 26.325 27.740 0.021 0.000 2.541 107 C HN 0.577 nan 8.230 nan 0.000 0.603 108 L N 2.978 124.214 121.223 0.022 0.000 2.657 108 L HA 0.460 4.800 4.340 -0.000 0.000 0.240 108 L C 0.714 177.589 176.870 0.009 0.000 1.151 108 L CA -0.671 54.178 54.840 0.014 0.000 0.831 108 L CB -0.023 42.045 42.059 0.015 0.000 1.539 108 L HN 0.415 nan 8.230 nan 0.000 0.511 109 V N 1.472 121.389 119.914 0.005 0.000 2.720 109 V HA 0.014 4.134 4.120 -0.000 0.000 0.307 109 V C 0.179 176.276 176.094 0.004 0.000 1.071 109 V CA 0.595 62.896 62.300 0.002 0.000 1.199 109 V CB 0.084 31.906 31.823 -0.002 0.000 0.900 109 V HN 0.595 nan 8.190 nan 0.000 0.494 110 R N 3.564 124.066 120.500 0.002 0.000 2.867 110 R HA 0.693 5.033 4.340 -0.000 0.000 0.268 110 R C -0.960 175.341 176.300 0.002 0.000 1.014 110 R CA -0.670 55.432 56.100 0.003 0.000 0.946 110 R CB 2.227 32.527 30.300 -0.000 0.000 1.208 110 R HN 0.706 nan 8.270 nan 0.000 0.477 111 T N -0.240 114.316 114.554 0.003 0.000 3.041 111 T HA 0.213 4.563 4.350 -0.000 0.000 0.321 111 T C 0.106 174.809 174.700 0.004 0.000 1.184 111 T CA -0.675 61.427 62.100 0.003 0.000 1.050 111 T CB 1.457 70.326 68.868 0.002 0.000 1.159 111 T HN 0.545 nan 8.240 nan 0.000 0.469 112 K N 1.979 122.381 120.400 0.003 0.000 2.442 112 K HA 0.037 4.357 4.320 -0.000 0.000 0.198 112 K C 1.836 178.440 176.600 0.007 0.000 1.042 112 K CA 0.479 56.769 56.287 0.004 0.000 0.958 112 K CB 0.124 32.626 32.500 0.003 0.000 0.766 112 K HN 0.323 nan 8.250 nan 0.000 0.474 113 R N 0.102 120.606 120.500 0.006 0.000 2.236 113 R HA 0.042 4.382 4.340 -0.000 0.000 0.208 113 R C 0.562 176.868 176.300 0.011 0.000 1.036 113 R CA 0.462 56.566 56.100 0.007 0.000 1.001 113 R CB 0.277 30.579 30.300 0.004 0.000 0.896 113 R HN 0.040 nan 8.270 nan 0.000 0.464 114 A N 0.652 123.481 122.820 0.014 0.000 3.409 114 A HA 0.398 4.718 4.320 -0.000 0.000 0.282 114 A C -2.122 175.476 177.584 0.024 0.000 1.064 114 A CA -0.974 51.076 52.037 0.022 0.000 0.889 114 A CB 0.888 19.902 19.000 0.024 0.000 1.251 114 A HN -0.109 nan 8.150 nan 0.000 0.538 115 P HA -0.255 nan 4.420 nan 0.000 0.218 115 P C 1.698 179.006 177.300 0.013 0.000 1.152 115 P CA 2.343 65.450 63.100 0.012 0.000 0.857 115 P CB 0.191 31.897 31.700 0.010 0.000 0.787 116 S N -1.912 113.802 115.700 0.024 0.000 2.607 116 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 116 S C 0.741 175.368 174.600 0.045 0.000 0.969 116 S CA -0.168 58.045 58.200 0.022 0.000 0.927 116 S CB -1.011 62.204 63.200 0.026 0.000 0.772 116 S HN -0.001 nan 8.310 nan 0.000 0.533 117 L N 2.779 124.037 121.223 0.057 0.000 2.342 117 L HA 0.448 4.788 4.340 -0.000 0.000 0.285 117 L C -0.919 175.977 176.870 0.043 0.000 1.095 117 L CA -0.060 54.827 54.840 0.077 0.000 0.843 117 L CB 0.755 42.853 42.059 0.064 0.000 1.201 117 L HN 0.097 nan 8.230 nan 0.000 0.445 118 V N 8.066 128.005 119.914 0.042 0.000 2.289 118 V HA 0.394 4.514 4.120 -0.000 0.000 0.272 118 V C -2.183 173.930 176.094 0.031 0.000 1.026 118 V CA -1.093 61.214 62.300 0.011 0.000 0.807 118 V CB 1.091 32.893 31.823 -0.034 0.000 1.044 118 V HN 0.672 nan 8.190 nan 0.000 0.443 119 P HA 0.585 nan 4.420 nan 0.000 0.290 119 P C -1.122 176.201 177.300 0.038 0.000 1.276 119 P CA -0.278 62.853 63.100 0.052 0.000 0.808 119 P CB 2.029 33.757 31.700 0.046 0.000 0.966 120 L N 2.069 123.317 121.223 0.043 0.000 2.415 120 L HA 0.566 4.906 4.340 -0.000 0.000 0.256 120 L C -0.496 176.387 176.870 0.023 0.000 1.010 120 L CA -1.322 53.545 54.840 0.046 0.000 0.826 120 L CB 2.290 44.401 42.059 0.087 0.000 1.405 120 L HN 0.018 nan 8.230 nan 0.000 0.410 121 V N 2.163 122.089 119.914 0.020 0.000 2.357 121 V HA 0.441 4.561 4.120 -0.000 0.000 0.284 121 V C -0.417 175.655 176.094 -0.037 0.000 1.018 121 V CA -0.549 61.743 62.300 -0.012 0.000 0.841 121 V CB 1.931 33.752 31.823 -0.002 0.000 0.991 121 V HN 0.425 nan 8.190 nan 0.000 0.437 122 V N 4.359 124.204 119.914 -0.115 0.000 2.357 122 V HA 0.403 4.523 4.120 -0.000 0.000 0.284 122 V C -0.316 175.654 176.094 -0.207 0.000 1.018 122 V CA -0.848 61.324 62.300 -0.213 0.000 0.841 122 V CB 1.697 33.283 31.823 -0.395 0.000 0.991 122 V HN 0.758 nan 8.190 nan 0.000 0.437 123 D N 3.628 123.939 120.400 -0.148 0.000 2.312 123 D HA 0.241 4.881 4.640 -0.000 0.000 0.252 123 D C -0.198 176.060 176.300 -0.070 0.000 1.150 123 D CA 0.047 53.990 54.000 -0.094 0.000 0.870 123 D CB 2.174 42.941 40.800 -0.055 0.000 1.153 123 D HN 0.270 nan 8.370 nan 0.000 0.457 124 V N 4.805 124.684 119.914 -0.057 0.000 2.288 124 V HA 0.073 4.193 4.120 -0.000 0.000 0.266 124 V C 1.630 177.690 176.094 -0.056 0.000 1.048 124 V CA -0.296 62.012 62.300 0.013 0.000 0.842 124 V CB 0.706 32.532 31.823 0.004 0.000 1.064 124 V HN 0.462 nan 8.190 nan 0.000 0.472 125 L N 2.478 123.646 121.223 -0.091 0.000 2.056 125 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 125 L C 1.700 178.489 176.870 -0.136 0.000 1.078 125 L CA 1.243 56.019 54.840 -0.106 0.000 0.749 125 L CB -0.293 41.711 42.059 -0.092 0.000 0.901 125 L HN 0.694 nan 8.230 nan 0.000 0.433 126 T N -0.137 114.268 114.554 -0.249 0.000 2.904 126 T HA 0.103 4.453 4.350 -0.000 0.000 0.290 126 T C 0.106 174.729 174.700 -0.128 0.000 1.018 126 T CA -0.510 61.471 62.100 -0.198 0.000 1.075 126 T CB 0.816 69.514 68.868 -0.283 0.000 0.986 126 T HN 0.388 nan 8.240 nan 0.000 0.523 127 D N 2.657 123.014 120.400 -0.071 0.000 2.837 127 D HA 0.084 4.724 4.640 -0.000 0.000 0.340 127 D C -0.289 175.992 176.300 -0.032 0.000 1.451 127 D CA -0.445 53.532 54.000 -0.038 0.000 0.798 127 D CB -0.823 39.964 40.800 -0.023 0.000 1.169 127 D HN 0.607 nan 8.370 nan 0.000 0.449 128 N N 1.239 119.914 118.700 -0.042 0.000 2.623 128 N HA 0.241 4.981 4.740 -0.000 0.000 0.256 128 N C -2.117 173.349 175.510 -0.073 0.000 1.045 128 N CA -1.767 51.257 53.050 -0.042 0.000 0.863 128 N CB 1.787 40.263 38.487 -0.020 0.000 1.182 128 N HN -0.307 nan 8.380 nan 0.000 0.523 129 P HA -0.156 nan 4.420 nan 0.000 0.216 129 P C 0.451 177.659 177.300 -0.153 0.000 1.150 129 P CA 1.037 63.946 63.100 -0.318 0.000 0.843 129 P CB 0.284 31.552 31.700 -0.720 0.000 0.787 130 D N -0.752 119.595 120.400 -0.088 0.000 2.221 130 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 130 D C 0.693 176.992 176.300 -0.001 0.000 0.982 130 D CA 1.142 55.122 54.000 -0.034 0.000 0.857 130 D CB -0.452 40.335 40.800 -0.022 0.000 0.934 130 D HN 0.267 nan 8.370 nan 0.000 0.475 131 D N 0.190 120.596 120.400 0.010 0.000 2.427 131 D HA 0.199 4.839 4.640 -0.000 0.000 0.224 131 D C 0.170 176.532 176.300 0.103 0.000 1.157 131 D CA -0.101 53.926 54.000 0.045 0.000 0.828 131 D CB 0.226 41.053 40.800 0.044 0.000 0.974 131 D HN -0.008 nan 8.370 nan 0.000 0.498 132 A N 1.321 124.206 122.820 0.109 0.000 2.546 132 A HA 0.071 4.391 4.320 -0.000 0.000 0.243 132 A C 0.526 178.179 177.584 0.114 0.000 1.063 132 A CA 0.244 52.390 52.037 0.182 0.000 0.757 132 A CB 0.436 19.502 19.000 0.109 0.000 0.991 132 A HN -0.144 nan 8.150 nan 0.000 0.503 133 K N 3.077 123.405 120.400 -0.121 0.000 2.316 133 K HA 0.367 4.687 4.320 -0.000 0.000 0.267 133 K C -0.922 175.507 176.600 -0.285 0.000 1.025 133 K CA -0.111 55.974 56.287 -0.337 0.000 0.896 133 K CB 0.609 32.643 32.500 -0.776 0.000 1.124 133 K HN 0.524 nan 8.250 nan 0.000 0.451 134 F N 2.045 121.881 119.950 -0.189 0.000 2.440 134 F HA 0.062 4.589 4.527 0.000 0.000 0.323 134 F C 1.443 177.154 175.800 -0.148 0.000 1.192 134 F CA 0.114 58.034 58.000 -0.134 0.000 1.252 134 F CB 0.538 39.484 39.000 -0.090 0.000 1.214 134 F HN 0.535 nan 8.300 nan 0.000 0.578 135 N N -1.533 117.185 118.700 0.029 0.000 2.563 135 N HA 0.321 5.061 4.740 -0.000 0.000 0.288 135 N C -0.303 175.232 175.510 0.042 0.000 1.246 135 N CA -0.426 52.621 53.050 -0.005 0.000 0.946 135 N CB 0.588 39.042 38.487 -0.054 0.000 1.213 135 N HN 0.336 nan 8.380 nan 0.000 0.578 136 S N -2.902 112.816 115.700 0.030 0.000 2.572 136 S HA 0.487 4.957 4.470 -0.000 0.000 0.228 136 S C 0.757 175.382 174.600 0.042 0.000 0.963 136 S CA -0.094 58.130 58.200 0.041 0.000 0.939 136 S CB -1.388 61.833 63.200 0.034 0.000 0.804 136 S HN 1.275 nan 8.310 nan 0.000 0.480 137 G N 1.338 110.130 108.800 -0.013 0.000 2.699 137 G HA2 0.247 4.207 3.960 -0.000 0.000 0.686 137 G HA3 0.247 4.207 3.960 -0.000 0.000 0.686 137 G C -0.915 173.996 174.900 0.018 0.000 1.301 137 G CA -0.446 44.626 45.100 -0.046 0.000 0.816 137 G HN 1.320 nan 8.290 nan 0.000 0.595 138 H N -1.501 117.636 119.070 0.111 0.000 3.037 138 H HA 0.914 5.470 4.556 0.000 0.000 0.355 138 H C 0.231 175.495 175.328 -0.107 0.000 1.263 138 H CA -0.209 55.870 56.048 0.052 0.000 1.129 138 H CB 0.753 30.541 29.762 0.043 0.000 1.861 138 H HN 1.785 nan 8.280 nan 0.000 0.546 139 A N 0.839 123.711 122.820 0.086 0.000 2.425 139 A HA 0.574 4.894 4.320 -0.000 0.000 0.242 139 A C 1.031 178.586 177.584 -0.048 0.000 1.077 139 A CA 0.506 52.456 52.037 -0.143 0.000 0.781 139 A CB -1.037 17.955 19.000 -0.014 0.000 1.020 139 A HN 1.996 nan 8.150 nan 0.000 0.494 140 G N 1.278 109.976 108.800 -0.170 0.000 2.879 140 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 140 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 140 G C -0.543 174.211 174.900 -0.243 0.000 1.115 140 G CA -0.172 44.814 45.100 -0.189 0.000 0.770 140 G HN 1.102 nan 8.290 nan 0.000 0.601 141 N N 0.491 118.906 118.700 -0.474 0.000 2.482 141 N HA 0.449 5.189 4.740 -0.000 0.000 0.260 141 N C 0.045 175.197 175.510 -0.597 0.000 1.236 141 N CA -0.002 52.670 53.050 -0.629 0.000 0.938 141 N CB 1.050 39.119 38.487 -0.696 0.000 1.128 141 N HN 0.731 nan 8.380 nan 0.000 0.448 142 E N 1.633 121.555 120.200 -0.462 0.000 2.246 142 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 142 E C -1.756 174.858 176.600 0.024 0.000 0.880 142 E CA -0.596 55.729 56.400 -0.125 0.000 0.762 142 E CB 0.982 30.642 29.700 -0.065 0.000 1.180 142 E HN 0.378 nan 8.360 nan 0.000 0.416 143 F N 6.161 126.222 119.950 0.186 0.000 2.421 143 F HA 0.481 5.008 4.527 -0.000 0.000 0.337 143 F C -1.567 174.287 175.800 0.090 0.000 1.105 143 F CA -0.575 57.547 58.000 0.203 0.000 1.049 143 F CB 0.597 39.751 39.000 0.255 0.000 1.139 143 F HN 0.294 nan 8.300 nan 0.000 0.479 144 L N 6.693 127.415 121.223 -0.834 0.000 2.354 144 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 144 L C -1.369 174.986 176.870 -0.858 0.000 1.008 144 L CA -0.912 53.506 54.840 -0.703 0.000 0.819 144 L CB 1.767 43.560 42.059 -0.442 0.000 1.339 144 L HN 0.781 nan 8.230 nan 0.000 0.420 145 F N 0.773 120.345 119.950 -0.630 0.000 2.588 145 F HA 0.515 5.042 4.527 0.000 0.000 0.314 145 F C -0.778 174.870 175.800 -0.254 0.000 1.134 145 F CA -0.671 57.096 58.000 -0.389 0.000 0.961 145 F CB 1.712 40.575 39.000 -0.229 0.000 1.239 145 F HN 0.055 nan 8.300 nan 0.000 0.448 146 V N 8.066 127.543 119.914 -0.729 0.000 2.372 146 V HA 0.095 4.215 4.120 -0.000 0.000 0.261 146 V C 1.161 177.009 176.094 -0.410 0.000 1.055 146 V CA 0.027 62.043 62.300 -0.473 0.000 0.930 146 V CB 0.627 32.216 31.823 -0.389 0.000 1.031 146 V HN 0.923 nan 8.190 nan 0.000 0.479 147 L N 3.763 124.939 121.223 -0.079 0.000 2.056 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 147 L C 0.892 177.759 176.870 -0.004 0.000 1.078 147 L CA 1.450 56.338 54.840 0.079 0.000 0.749 147 L CB 0.135 42.245 42.059 0.084 0.000 0.901 147 L HN 0.839 nan 8.230 nan 0.000 0.433 148 E N -2.703 117.464 120.200 -0.055 0.000 2.416 148 E HA 0.545 4.895 4.350 -0.000 0.000 0.280 148 E C -0.214 176.351 176.600 -0.058 0.000 1.055 148 E CA -0.444 55.928 56.400 -0.047 0.000 0.825 148 E CB 1.032 30.720 29.700 -0.021 0.000 1.312 148 E HN 0.071 nan 8.360 nan 0.000 0.452 149 G N 0.599 109.373 108.800 -0.044 0.000 2.698 149 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.233 149 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.233 149 G C -0.788 174.085 174.900 -0.045 0.000 1.352 149 G CA 0.103 45.181 45.100 -0.036 0.000 0.879 149 G HN 0.785 nan 8.290 nan 0.000 0.567 150 E N -0.879 119.306 120.200 -0.025 0.000 2.187 150 E HA 0.620 4.970 4.350 -0.000 0.000 0.268 150 E C -0.228 176.378 176.600 0.010 0.000 0.896 150 E CA -0.794 55.596 56.400 -0.018 0.000 0.766 150 E CB 1.162 30.860 29.700 -0.003 0.000 1.142 150 E HN 0.477 nan 8.360 nan 0.000 0.408 151 I N 2.834 123.413 120.570 0.014 0.000 2.412 151 I HA 0.196 4.366 4.170 -0.000 0.000 0.296 151 I C -0.408 175.801 176.117 0.154 0.000 0.987 151 I CA -0.656 60.696 61.300 0.087 0.000 1.180 151 I CB 1.384 39.419 38.000 0.057 0.000 1.340 151 I HN 0.556 nan 8.210 nan 0.000 0.455 152 H N 7.010 126.160 119.070 0.133 0.000 2.641 152 H HA 0.415 4.971 4.556 -0.000 0.000 0.295 152 H C -0.546 174.883 175.328 0.167 0.000 1.070 152 H CA -0.630 55.495 56.048 0.127 0.000 1.257 152 H CB 0.970 30.783 29.762 0.085 0.000 1.393 152 H HN 0.512 nan 8.280 nan 0.000 0.464 153 M N 5.117 124.875 119.600 0.263 0.000 2.264 153 M HA 0.377 4.857 4.480 -0.000 0.000 0.352 153 M C -1.390 175.036 176.300 0.210 0.000 1.173 153 M CA -0.339 55.049 55.300 0.146 0.000 1.075 153 M CB 0.565 33.286 32.600 0.202 0.000 1.621 153 M HN 0.496 nan 8.290 nan 0.000 0.457 154 K N 4.536 124.945 120.400 0.015 0.000 2.422 154 K HA 0.639 4.959 4.320 -0.000 0.000 0.251 154 K C -1.932 174.791 176.600 0.204 0.000 0.933 154 K CA -0.569 55.800 56.287 0.135 0.000 0.798 154 K CB 2.273 34.817 32.500 0.073 0.000 1.238 154 K HN 0.841 nan 8.250 nan 0.000 0.428 155 W N 0.336 121.729 121.300 0.155 0.000 3.066 155 W HA 0.630 5.290 4.660 0.000 0.000 0.330 155 W C -0.209 176.474 176.519 0.273 0.000 1.253 155 W CA -0.160 57.325 57.345 0.233 0.000 1.187 155 W CB 0.246 29.751 29.460 0.075 0.000 1.434 155 W HN 0.886 nan 8.180 nan 0.000 0.572 156 G N 1.252 110.305 108.800 0.421 0.000 2.475 156 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.223 156 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.223 156 G C -0.853 174.066 174.900 0.032 0.000 1.201 156 G CA 0.038 45.233 45.100 0.158 0.000 0.962 156 G HN 1.089 nan 8.290 nan 0.000 0.586 157 D N 0.957 121.304 120.400 -0.088 0.000 2.417 157 D HA 0.440 5.080 4.640 -0.000 0.000 0.250 157 D C 1.584 177.646 176.300 -0.397 0.000 1.166 157 D CA 0.018 53.909 54.000 -0.182 0.000 0.881 157 D CB 1.108 41.824 40.800 -0.139 0.000 1.164 157 D HN 0.426 nan 8.370 nan 0.000 0.467 158 K N 2.594 122.647 120.400 -0.579 0.000 2.152 158 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 158 K C 1.498 177.770 176.600 -0.547 0.000 1.048 158 K CA 1.200 56.903 56.287 -0.974 0.000 0.933 158 K CB 0.037 32.126 32.500 -0.685 0.000 0.721 158 K HN 0.386 nan 8.250 nan 0.000 0.447 159 E N -0.145 119.864 120.200 -0.318 0.000 2.170 159 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 159 E C -0.146 176.359 176.600 -0.158 0.000 0.981 159 E CA 0.615 56.897 56.400 -0.197 0.000 0.830 159 E CB 0.145 29.761 29.700 -0.140 0.000 0.775 159 E HN 0.164 nan 8.360 nan 0.000 0.470 160 N N 0.363 118.962 118.700 -0.168 0.000 2.752 160 N HA 0.151 4.891 4.740 -0.000 0.000 0.260 160 N C -2.867 172.553 175.510 -0.150 0.000 1.562 160 N CA -1.622 51.352 53.050 -0.128 0.000 0.788 160 N CB 0.900 39.326 38.487 -0.101 0.000 1.192 160 N HN -0.126 nan 8.380 nan 0.000 0.503 161 P HA 0.306 nan 4.420 nan 0.000 0.282 161 P C -0.705 176.445 177.300 -0.250 0.000 1.259 161 P CA -0.432 62.573 63.100 -0.158 0.000 0.826 161 P CB 1.560 33.282 31.700 0.038 0.000 1.064 162 K N 1.640 121.713 120.400 -0.545 0.000 2.126 162 K HA 0.349 4.669 4.320 -0.000 0.000 0.257 162 K C 0.314 176.467 176.600 -0.746 0.000 1.007 162 K CA -0.235 55.588 56.287 -0.775 0.000 0.928 162 K CB 0.940 32.635 32.500 -1.342 0.000 1.013 162 K HN 0.523 nan 8.250 nan 0.000 0.473 163 E N -0.503 119.429 120.200 -0.448 0.000 2.416 163 E HA 0.684 5.034 4.350 -0.000 0.000 0.273 163 E C -1.470 175.180 176.600 0.083 0.000 0.935 163 E CA -1.126 55.222 56.400 -0.086 0.000 0.784 163 E CB 2.321 32.044 29.700 0.038 0.000 1.301 163 E HN 0.609 nan 8.360 nan 0.000 0.454 164 A N 1.272 124.179 122.820 0.145 0.000 2.540 164 A HA 0.544 4.864 4.320 -0.000 0.000 0.297 164 A C -2.017 175.523 177.584 -0.072 0.000 1.056 164 A CA -0.603 51.502 52.037 0.113 0.000 0.700 164 A CB 1.096 20.276 19.000 0.299 0.000 1.280 164 A HN 0.384 nan 8.150 nan 0.000 0.398 165 L N 2.679 123.840 121.223 -0.103 0.000 2.265 165 L HA 0.686 5.026 4.340 -0.000 0.000 0.289 165 L C -1.100 175.746 176.870 -0.039 0.000 1.033 165 L CA -0.192 54.575 54.840 -0.121 0.000 0.814 165 L CB 0.753 42.740 42.059 -0.119 0.000 1.203 165 L HN 0.588 nan 8.230 nan 0.000 0.423 166 L N 7.755 128.965 121.223 -0.021 0.000 2.305 166 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 166 L C -2.254 174.581 176.870 -0.058 0.000 1.013 166 L CA -1.692 53.126 54.840 -0.036 0.000 0.819 166 L CB 1.653 43.690 42.059 -0.037 0.000 1.227 166 L HN 0.458 nan 8.230 nan 0.000 0.417 167 P HA 0.167 nan 4.420 nan 0.000 0.281 167 P C -0.406 176.817 177.300 -0.129 0.000 1.264 167 P CA -0.447 62.608 63.100 -0.076 0.000 0.824 167 P CB 0.922 32.590 31.700 -0.054 0.000 1.092 168 T N 0.985 115.463 114.554 -0.125 0.000 2.867 168 T HA 0.223 4.573 4.350 -0.000 0.000 0.290 168 T C 1.402 175.964 174.700 -0.231 0.000 1.025 168 T CA 2.071 64.065 62.100 -0.176 0.000 1.146 168 T CB -0.875 67.933 68.868 -0.099 0.000 1.024 168 T HN 0.860 nan 8.240 nan 0.000 0.519 169 G N 1.709 110.229 108.800 -0.468 0.000 2.194 169 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.236 169 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.236 169 G C 0.260 174.871 174.900 -0.481 0.000 0.987 169 G CA -0.066 44.735 45.100 -0.499 0.000 0.635 169 G HN 1.202 nan 8.290 nan 0.000 0.520 170 A N 0.401 122.969 122.820 -0.420 0.000 2.425 170 A HA 0.714 5.034 4.320 -0.000 0.000 0.249 170 A C 0.777 178.180 177.584 -0.301 0.000 1.084 170 A CA 1.015 52.898 52.037 -0.256 0.000 0.781 170 A CB 0.442 19.337 19.000 -0.175 0.000 1.019 170 A HN 1.890 nan 8.150 nan 0.000 0.490 171 S N 1.307 116.952 115.700 -0.092 0.000 2.503 171 S HA 0.859 5.329 4.470 -0.000 0.000 0.301 171 S C -0.513 174.071 174.600 -0.026 0.000 1.087 171 S CA -0.708 57.484 58.200 -0.014 0.000 1.042 171 S CB 1.248 64.631 63.200 0.305 0.000 1.043 171 S HN 0.575 nan 8.310 nan 0.000 0.489 172 M N 1.974 121.504 119.600 -0.117 0.000 2.631 172 M HA 0.667 5.147 4.480 -0.000 0.000 0.288 172 M C -1.346 175.010 176.300 0.094 0.000 1.260 172 M CA -0.466 54.814 55.300 -0.033 0.000 0.842 172 M CB 1.815 34.353 32.600 -0.104 0.000 1.743 172 M HN 0.786 nan 8.290 nan 0.000 0.461 173 F N 0.950 120.877 119.950 -0.038 0.000 2.573 173 F HA 0.800 5.327 4.527 -0.000 0.000 0.316 173 F C -1.870 173.871 175.800 -0.097 0.000 1.148 173 F CA -0.990 57.028 58.000 0.030 0.000 0.940 173 F CB 1.378 40.446 39.000 0.114 0.000 1.214 173 F HN 0.437 nan 8.300 nan 0.000 0.448 174 V N 7.010 126.462 119.914 -0.769 0.000 2.376 174 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 174 V C -0.334 175.252 176.094 -0.846 0.000 1.015 174 V CA -0.289 61.619 62.300 -0.654 0.000 0.834 174 V CB 1.270 32.740 31.823 -0.589 0.000 1.001 174 V HN 0.937 nan 8.190 nan 0.000 0.428 175 E N 4.537 124.435 120.200 -0.504 0.000 2.436 175 E HA 0.095 4.445 4.350 -0.000 0.000 0.262 175 E C 0.278 176.737 176.600 -0.235 0.000 1.063 175 E CA -0.030 56.214 56.400 -0.260 0.000 0.944 175 E CB 0.587 30.352 29.700 0.110 0.000 0.950 175 E HN 0.906 nan 8.360 nan 0.000 0.444 176 E N 3.446 123.513 120.200 -0.221 0.000 2.467 176 E HA -0.187 4.163 4.350 -0.000 0.000 0.264 176 E C -0.171 176.298 176.600 -0.218 0.000 1.020 176 E CA -0.052 56.166 56.400 -0.304 0.000 0.945 176 E CB 0.276 29.739 29.700 -0.395 0.000 0.942 176 E HN 0.692 nan 8.360 nan 0.000 0.449 177 H N -1.427 117.607 119.070 -0.059 0.000 4.158 177 H HA -0.167 4.389 4.556 -0.000 0.000 0.150 177 H C -0.136 175.188 175.328 -0.006 0.000 0.823 177 H CA 1.014 57.047 56.048 -0.026 0.000 1.252 177 H CB -1.745 28.022 29.762 0.008 0.000 0.889 177 H HN 0.408 nan 8.280 nan 0.000 0.437 178 V N 5.150 125.113 119.914 0.081 0.000 2.450 178 V HA 0.106 4.226 4.120 -0.000 0.000 0.281 178 V C -1.420 174.813 176.094 0.231 0.000 1.019 178 V CA -0.585 61.802 62.300 0.145 0.000 1.062 178 V CB 1.031 32.919 31.823 0.108 0.000 0.979 178 V HN 0.058 nan 8.190 nan 0.000 0.477 179 P HA 0.243 nan 4.420 nan 0.000 0.271 179 P C -0.835 176.681 177.300 0.360 0.000 1.216 179 P CA 0.272 63.504 63.100 0.220 0.000 0.776 179 P CB 0.699 32.543 31.700 0.239 0.000 0.881 180 H N 0.209 119.331 119.070 0.086 0.000 3.017 180 H HA 0.812 5.368 4.556 -0.000 0.000 0.346 180 H C -1.828 173.162 175.328 -0.564 0.000 1.286 180 H CA -1.299 54.610 56.048 -0.232 0.000 1.120 180 H CB 1.434 31.079 29.762 -0.194 0.000 1.860 180 H HN 0.586 nan 8.280 nan 0.000 0.542 181 A N 1.339 123.666 122.820 -0.821 0.000 2.574 181 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 181 A C -2.026 175.290 177.584 -0.446 0.000 1.062 181 A CA -0.685 51.017 52.037 -0.560 0.000 0.686 181 A CB 1.545 20.018 19.000 -0.880 0.000 1.285 181 A HN 0.418 nan 8.150 nan 0.000 0.403 182 F N 0.504 120.650 119.950 0.328 0.000 2.577 182 F HA 0.814 5.341 4.527 0.000 0.000 0.318 182 F C 0.739 176.640 175.800 0.168 0.000 1.065 182 F CA 0.050 58.201 58.000 0.252 0.000 0.929 182 F CB 3.017 42.139 39.000 0.203 0.000 1.237 182 F HN 0.782 nan 8.300 nan 0.000 0.468 183 T N -0.851 113.869 114.554 0.275 0.000 2.821 183 T HA 0.826 5.176 4.350 -0.000 0.000 0.306 183 T C -0.846 173.919 174.700 0.108 0.000 1.313 183 T CA -0.983 61.158 62.100 0.069 0.000 1.012 183 T CB 1.353 70.223 68.868 0.003 0.000 1.298 183 T HN 0.855 nan 8.240 nan 0.000 0.502 184 A N 1.121 123.961 122.820 0.033 0.000 2.332 184 A HA 0.804 5.124 4.320 -0.000 0.000 0.258 184 A C 1.003 178.636 177.584 0.082 0.000 1.087 184 A CA -0.263 51.801 52.037 0.045 0.000 0.802 184 A CB -0.513 18.489 19.000 0.003 0.000 1.042 184 A HN 1.786 nan 8.150 nan 0.000 0.489 185 A N 0.896 123.770 122.820 0.090 0.000 2.555 185 A HA 0.378 4.698 4.320 -0.000 0.000 0.233 185 A C 0.690 178.322 177.584 0.079 0.000 1.060 185 A CA 0.181 52.290 52.037 0.119 0.000 0.759 185 A CB -0.260 18.785 19.000 0.076 0.000 0.995 185 A HN 0.950 nan 8.150 nan 0.000 0.506 186 K N 1.472 121.928 120.400 0.094 0.000 2.476 186 K HA 0.157 4.477 4.320 -0.000 0.000 0.273 186 K C 1.363 177.979 176.600 0.027 0.000 1.056 186 K CA 1.763 58.077 56.287 0.044 0.000 1.150 186 K CB -0.780 31.752 32.500 0.053 0.000 0.838 186 K HN 1.936 nan 8.250 nan 0.000 0.486 187 G N 2.785 111.591 108.800 0.011 0.000 2.228 187 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.270 187 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.270 187 G C 0.794 175.697 174.900 0.005 0.000 0.976 187 G CA 1.224 46.328 45.100 0.006 0.000 0.636 187 G HN 0.946 nan 8.290 nan 0.000 0.542 188 T N -1.636 112.923 114.554 0.009 0.000 3.160 188 T HA 0.405 4.755 4.350 -0.000 0.000 0.257 188 T C 2.611 177.309 174.700 -0.004 0.000 1.147 188 T CA 1.501 63.603 62.100 0.005 0.000 1.064 188 T CB 0.035 68.909 68.868 0.009 0.000 0.949 188 T HN 2.256 nan 8.240 nan 0.000 0.526 189 G N 1.421 110.217 108.800 -0.008 0.000 4.655 189 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 189 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 189 G C 0.336 175.222 174.900 -0.024 0.000 1.403 189 G CA 0.559 45.650 45.100 -0.015 0.000 0.931 189 G HN 1.844 nan 8.290 nan 0.000 0.654 190 S N -0.812 114.875 115.700 -0.022 0.000 2.587 190 S HA 0.960 5.430 4.470 -0.000 0.000 0.269 190 S C -0.586 173.997 174.600 -0.028 0.000 1.154 190 S CA 0.477 58.658 58.200 -0.031 0.000 0.824 190 S CB 1.407 64.586 63.200 -0.034 0.000 1.118 190 S HN 2.439 nan 8.310 nan 0.000 0.462 191 A N 0.944 123.742 122.820 -0.037 0.000 2.552 191 A HA 0.962 5.282 4.320 -0.000 0.000 0.288 191 A C -1.195 176.348 177.584 -0.068 0.000 1.193 191 A CA -0.871 51.139 52.037 -0.046 0.000 0.713 191 A CB 1.718 20.694 19.000 -0.041 0.000 1.305 191 A HN 1.032 nan 8.150 nan 0.000 0.424 192 K N -0.815 119.534 120.400 -0.085 0.000 2.508 192 K HA 0.718 5.038 4.320 -0.000 0.000 0.260 192 K C -1.955 174.567 176.600 -0.131 0.000 0.949 192 K CA -0.580 55.647 56.287 -0.100 0.000 0.834 192 K CB 2.056 34.520 32.500 -0.059 0.000 1.365 192 K HN 1.088 nan 8.250 nan 0.000 0.437 193 L N 0.430 121.559 121.223 -0.157 0.000 2.622 193 L HA 0.627 4.967 4.340 -0.000 0.000 0.258 193 L C -1.525 175.276 176.870 -0.116 0.000 0.996 193 L CA -0.796 53.944 54.840 -0.167 0.000 0.858 193 L CB 1.164 43.025 42.059 -0.330 0.000 1.449 193 L HN 0.658 nan 8.230 nan 0.000 0.411 194 I N 1.694 122.238 120.570 -0.043 0.000 2.359 194 I HA 0.850 5.020 4.170 -0.000 0.000 0.294 194 I C -0.391 175.681 176.117 -0.074 0.000 0.987 194 I CA -0.416 60.876 61.300 -0.013 0.000 1.225 194 I CB 1.384 39.422 38.000 0.062 0.000 1.366 194 I HN 1.011 nan 8.210 nan 0.000 0.466 195 A N 7.255 130.046 122.820 -0.049 0.000 2.330 195 A HA 0.699 5.019 4.320 -0.000 0.000 0.313 195 A C -1.275 176.350 177.584 0.068 0.000 1.124 195 A CA -0.469 51.542 52.037 -0.043 0.000 0.774 195 A CB 1.363 20.320 19.000 -0.072 0.000 1.198 195 A HN 0.464 nan 8.150 nan 0.000 0.465 196 V N 4.455 124.471 119.914 0.170 0.000 2.326 196 V HA 0.261 4.381 4.120 -0.000 0.000 0.281 196 V C -0.443 175.835 176.094 0.306 0.000 1.015 196 V CA -0.987 61.465 62.300 0.253 0.000 0.823 196 V CB 1.021 33.058 31.823 0.358 0.000 1.009 196 V HN 0.856 nan 8.190 nan 0.000 0.436 197 N N 5.472 124.273 118.700 0.167 0.000 2.444 197 N HA 0.615 5.355 4.740 -0.000 0.000 0.271 197 N C -0.640 174.971 175.510 0.168 0.000 1.069 197 N CA 0.011 53.106 53.050 0.074 0.000 0.965 197 N CB 2.044 40.495 38.487 -0.060 0.000 1.092 197 N HN 0.660 nan 8.380 nan 0.000 0.476 198 F N 0.000 119.967 119.950 0.028 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 198 F CA 0.000 58.017 58.000 0.029 0.000 1.383 198 F CB 0.000 39.025 39.000 0.041 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574