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 1zz9_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 0.000 174.722 174.700 0.037 0.000 1.109 6 T CA 0.000 62.117 62.100 0.029 0.000 1.349 6 T CB 0.000 68.880 68.868 0.020 0.000 0.612 7 A N 0.722 123.559 122.820 0.029 0.000 2.016 7 A HA 0.424 4.744 4.320 0.000 0.000 0.217 7 A C 2.600 180.222 177.584 0.062 0.000 1.162 7 A CA 2.361 54.417 52.037 0.031 0.000 0.662 7 A CB -0.477 18.523 19.000 -0.002 0.000 0.812 7 A HN 0.565 nan 8.150 nan 0.000 0.450 8 S N -1.029 114.704 115.700 0.055 0.000 2.395 8 S HA -0.079 4.391 4.470 0.000 0.000 0.225 8 S C 2.001 176.686 174.600 0.141 0.000 1.027 8 S CA 1.795 60.050 58.200 0.091 0.000 0.965 8 S CB -0.282 62.951 63.200 0.055 0.000 0.812 8 S HN 0.600 nan 8.310 nan 0.000 0.482 9 T N 0.602 115.212 114.554 0.093 0.000 2.942 9 T HA 0.063 4.413 4.350 0.000 0.000 0.265 9 T C 1.815 176.560 174.700 0.074 0.000 1.062 9 T CA 1.105 63.251 62.100 0.077 0.000 1.139 9 T CB -0.597 68.302 68.868 0.051 0.000 0.883 9 T HN 0.513 nan 8.240 nan 0.000 0.468 10 G N 0.388 109.238 108.800 0.084 0.000 2.402 10 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 10 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 10 G C 1.341 176.297 174.900 0.093 0.000 1.162 10 G CA 0.207 45.351 45.100 0.073 0.000 0.777 10 G HN 0.509 nan 8.290 nan 0.000 0.539 11 F N 2.247 122.193 119.950 -0.007 0.000 2.134 11 F HA 0.032 4.559 4.527 0.000 0.000 0.299 11 F C 2.819 178.625 175.800 0.010 0.000 1.097 11 F CA 1.431 59.421 58.000 -0.016 0.000 1.264 11 F CB -0.003 38.967 39.000 -0.050 0.000 1.001 11 F HN 0.235 nan 8.300 nan 0.000 0.479 12 A N 0.533 123.341 122.820 -0.020 0.000 1.865 12 A HA -0.225 4.096 4.320 0.000 0.000 0.217 12 A C 2.114 179.634 177.584 -0.107 0.000 1.191 12 A CA 2.588 54.582 52.037 -0.071 0.000 0.623 12 A CB -1.688 17.343 19.000 0.053 0.000 0.826 12 A HN 0.504 nan 8.150 nan 0.000 0.444 13 E N -0.249 119.919 120.200 -0.053 0.000 2.072 13 E HA -0.038 4.312 4.350 0.000 0.000 0.191 13 E C 1.923 178.479 176.600 -0.073 0.000 0.985 13 E CA 1.383 57.757 56.400 -0.042 0.000 0.801 13 E CB -0.839 28.854 29.700 -0.012 0.000 0.750 13 E HN 0.632 nan 8.360 nan 0.000 0.452 14 L N -0.686 120.475 121.223 -0.103 0.000 2.240 14 L HA 0.043 4.383 4.340 0.000 0.000 0.211 14 L C 2.664 179.429 176.870 -0.175 0.000 1.106 14 L CA 0.665 55.442 54.840 -0.105 0.000 0.793 14 L CB -0.052 41.969 42.059 -0.062 0.000 0.927 14 L HN 0.346 nan 8.230 nan 0.000 0.446 15 L N 0.244 121.262 121.223 -0.342 0.000 2.044 15 L HA -0.159 4.181 4.340 0.000 0.000 0.205 15 L C 2.487 179.273 176.870 -0.140 0.000 1.075 15 L CA 1.792 56.414 54.840 -0.363 0.000 0.747 15 L CB -0.573 41.083 42.059 -0.672 0.000 0.903 15 L HN 0.098 nan 8.230 nan 0.000 0.435 16 K N -0.615 119.724 120.400 -0.102 0.000 2.026 16 K HA -0.194 4.126 4.320 0.000 0.000 0.208 16 K C 1.755 178.342 176.600 -0.021 0.000 1.048 16 K CA 1.866 58.142 56.287 -0.018 0.000 0.929 16 K CB -0.169 32.331 32.500 -0.001 0.000 0.713 16 K HN 0.400 nan 8.250 nan 0.000 0.439 17 D N 0.121 120.499 120.400 -0.036 0.000 2.097 17 D HA -0.174 4.466 4.640 0.000 0.000 0.195 17 D C 2.073 178.360 176.300 -0.021 0.000 0.989 17 D CA 1.049 55.034 54.000 -0.025 0.000 0.827 17 D CB -0.198 40.587 40.800 -0.025 0.000 0.966 17 D HN 0.118 nan 8.370 nan 0.000 0.456 18 R N 1.436 121.919 120.500 -0.028 0.000 2.073 18 R HA -0.050 4.290 4.340 0.000 0.000 0.234 18 R C 2.156 178.453 176.300 -0.005 0.000 1.134 18 R CA 1.383 57.474 56.100 -0.016 0.000 0.952 18 R CB -0.521 29.769 30.300 -0.017 0.000 0.850 18 R HN 0.074 nan 8.270 nan 0.000 0.433 19 R N 0.474 120.974 120.500 -0.000 0.000 2.096 19 R HA -0.171 4.169 4.340 0.000 0.000 0.240 19 R C 1.936 178.238 176.300 0.003 0.000 1.139 19 R CA 2.237 58.348 56.100 0.018 0.000 0.952 19 R CB -0.236 30.093 30.300 0.048 0.000 0.854 19 R HN 0.418 nan 8.270 nan 0.000 0.436 20 E N 0.300 120.496 120.200 -0.007 0.000 2.051 20 E HA -0.260 4.090 4.350 0.000 0.000 0.192 20 E C 2.107 178.699 176.600 -0.013 0.000 0.991 20 E CA 1.607 57.997 56.400 -0.016 0.000 0.799 20 E CB -0.118 29.570 29.700 -0.020 0.000 0.748 20 E HN 0.616 nan 8.360 nan 0.000 0.449 21 Q N 0.799 120.593 119.800 -0.010 0.000 2.297 21 Q HA -0.115 4.225 4.340 0.000 0.000 0.208 21 Q C 1.863 177.859 176.000 -0.006 0.000 0.981 21 Q CA 1.667 57.465 55.803 -0.008 0.000 0.876 21 Q CB -0.283 28.451 28.738 -0.006 0.000 0.921 21 Q HN 0.335 nan 8.270 nan 0.000 0.446 22 V N -3.067 116.844 119.914 -0.005 0.000 3.271 22 V HA 0.255 4.375 4.120 0.000 0.000 0.327 22 V C -0.291 175.800 176.094 -0.005 0.000 1.389 22 V CA -0.730 61.568 62.300 -0.005 0.000 1.156 22 V CB -0.115 31.706 31.823 -0.003 0.000 1.103 22 V HN 0.138 nan 8.190 nan 0.000 0.453 23 K N 0.454 120.849 120.400 -0.008 0.000 3.393 23 K HA -0.176 4.144 4.320 0.000 0.000 0.272 23 K C -0.317 176.277 176.600 -0.010 0.000 1.004 23 K CA 1.076 57.356 56.287 -0.012 0.000 0.764 23 K CB -1.730 30.764 32.500 -0.011 0.000 1.373 23 K HN 0.721 nan 8.250 nan 0.000 0.458 24 M N 1.124 120.720 119.600 -0.007 0.000 2.259 24 M HA 0.160 4.640 4.480 0.000 0.000 0.304 24 M C 0.066 176.362 176.300 -0.007 0.000 1.019 24 M CA -0.843 54.458 55.300 0.002 0.000 0.922 24 M CB 1.861 34.472 32.600 0.020 0.000 1.600 24 M HN 0.125 nan 8.290 nan 0.000 0.433 25 D N -0.331 120.058 120.400 -0.017 0.000 2.383 25 D HA 0.149 4.789 4.640 0.000 0.000 0.248 25 D C 0.661 176.978 176.300 0.027 0.000 1.170 25 D CA -0.276 53.692 54.000 -0.053 0.000 0.977 25 D CB 0.512 41.281 40.800 -0.051 0.000 1.120 25 D HN 0.590 nan 8.370 nan 0.000 0.481 26 H N -0.373 118.684 119.070 -0.021 0.000 2.426 26 H HA -0.197 4.359 4.556 0.000 0.000 0.298 26 H C 1.974 177.278 175.328 -0.039 0.000 1.107 26 H CA 0.930 56.958 56.048 -0.034 0.000 1.298 26 H CB 0.120 29.854 29.762 -0.047 0.000 1.377 26 H HN 0.538 nan 8.280 nan 0.000 0.519 27 A N 1.281 124.154 122.820 0.089 0.000 1.841 27 A HA -0.183 4.137 4.320 0.000 0.000 0.216 27 A C 2.609 180.208 177.584 0.025 0.000 1.199 27 A CA 1.625 53.683 52.037 0.036 0.000 0.621 27 A CB -1.180 17.831 19.000 0.017 0.000 0.835 27 A HN 0.463 nan 8.150 nan 0.000 0.445 28 A N -0.596 122.239 122.820 0.025 0.000 1.865 28 A HA -0.067 4.253 4.320 0.000 0.000 0.217 28 A C 2.192 179.796 177.584 0.032 0.000 1.191 28 A CA 1.945 53.995 52.037 0.022 0.000 0.623 28 A CB -0.857 18.152 19.000 0.016 0.000 0.826 28 A HN 0.879 nan 8.150 nan 0.000 0.444 29 L N -0.042 121.211 121.223 0.049 0.000 1.989 29 L HA -0.136 4.204 4.340 0.000 0.000 0.211 29 L C 2.650 179.553 176.870 0.054 0.000 1.071 29 L CA 2.560 57.441 54.840 0.068 0.000 0.749 29 L CB -1.012 41.108 42.059 0.100 0.000 0.890 29 L HN 0.365 nan 8.230 nan 0.000 0.431 30 A N -1.016 121.814 122.820 0.017 0.000 1.940 30 A HA -0.191 4.129 4.320 0.000 0.000 0.219 30 A C 2.501 180.080 177.584 -0.007 0.000 1.176 30 A CA 2.519 54.535 52.037 -0.036 0.000 0.631 30 A CB -1.362 17.591 19.000 -0.078 0.000 0.814 30 A HN 0.686 nan 8.150 nan 0.000 0.446 31 S N -0.242 115.462 115.700 0.008 0.000 2.329 31 S HA 0.035 4.505 4.470 0.000 0.000 0.215 31 S C 1.979 176.596 174.600 0.028 0.000 1.031 31 S CA 1.304 59.512 58.200 0.013 0.000 0.985 31 S CB -0.600 62.606 63.200 0.011 0.000 0.917 31 S HN 0.398 nan 8.310 nan 0.000 0.441 32 L N 0.408 121.651 121.223 0.034 0.000 2.103 32 L HA -0.184 4.156 4.340 0.000 0.000 0.215 32 L C 2.373 179.281 176.870 0.064 0.000 1.080 32 L CA 1.270 56.136 54.840 0.043 0.000 0.764 32 L CB -0.190 41.892 42.059 0.038 0.000 0.890 32 L HN 0.485 nan 8.230 nan 0.000 0.435 33 L N -1.474 119.798 121.223 0.082 0.000 2.209 33 L HA 0.047 4.387 4.340 0.000 0.000 0.207 33 L C 1.357 178.285 176.870 0.096 0.000 1.094 33 L CA 0.835 55.746 54.840 0.119 0.000 0.790 33 L CB -0.116 42.056 42.059 0.188 0.000 0.932 33 L HN 0.510 nan 8.230 nan 0.000 0.447 34 G N -0.087 108.749 108.800 0.060 0.000 2.145 34 G HA2 -0.145 3.815 3.960 0.000 0.000 0.176 34 G HA3 -0.145 3.815 3.960 0.000 0.000 0.176 34 G C -0.039 174.875 174.900 0.023 0.000 1.013 34 G CA -0.383 44.742 45.100 0.041 0.000 0.689 34 G HN 0.237 nan 8.290 nan 0.000 0.506 35 E N -0.030 120.164 120.200 -0.010 0.000 2.390 35 E HA 0.654 5.004 4.350 0.000 0.000 0.249 35 E C 0.389 176.924 176.600 -0.108 0.000 0.981 35 E CA 0.054 56.409 56.400 -0.075 0.000 0.860 35 E CB 0.961 30.550 29.700 -0.186 0.000 1.278 35 E HN 0.429 nan 8.360 nan 0.000 0.416 36 T N -1.112 113.348 114.554 -0.156 0.000 2.837 36 T HA 0.231 4.581 4.350 0.000 0.000 0.285 36 T C -1.834 172.753 174.700 -0.188 0.000 0.984 36 T CA -1.790 60.228 62.100 -0.135 0.000 1.049 36 T CB 1.441 70.238 68.868 -0.118 0.000 0.947 36 T HN 0.095 nan 8.240 nan 0.000 0.472 37 P HA -0.174 nan 4.420 nan 0.000 0.218 37 P C 1.516 178.693 177.300 -0.205 0.000 1.146 37 P CA 1.840 64.863 63.100 -0.127 0.000 0.820 37 P CB -0.137 31.546 31.700 -0.029 0.000 0.778 38 E N 0.065 120.163 120.200 -0.169 0.000 2.204 38 E HA -0.157 4.193 4.350 0.000 0.000 0.195 38 E C 1.996 178.439 176.600 -0.261 0.000 0.990 38 E CA 1.918 58.217 56.400 -0.169 0.000 0.821 38 E CB -1.855 27.779 29.700 -0.111 0.000 0.750 38 E HN 0.296 nan 8.360 nan 0.000 0.477 39 T N -0.138 114.194 114.554 -0.369 0.000 2.770 39 T HA -0.048 4.302 4.350 0.000 0.000 0.258 39 T C 2.223 176.351 174.700 -0.953 0.000 1.039 39 T CA 1.247 62.995 62.100 -0.587 0.000 1.143 39 T CB -0.235 68.261 68.868 -0.620 0.000 0.866 39 T HN 0.276 nan 8.240 nan 0.000 0.428 40 V N 2.062 121.409 119.914 -0.945 0.000 2.392 40 V HA -0.203 3.917 4.120 0.000 0.000 0.249 40 V C 2.871 178.654 176.094 -0.517 0.000 1.059 40 V CA 1.725 63.569 62.300 -0.760 0.000 1.051 40 V CB -1.265 30.296 31.823 -0.437 0.000 0.658 40 V HN 0.523 nan 8.190 nan 0.000 0.455 41 A N 0.176 122.602 122.820 -0.657 0.000 1.873 41 A HA -0.221 4.100 4.320 0.000 0.000 0.218 41 A C 2.463 179.920 177.584 -0.212 0.000 1.193 41 A CA 2.507 54.197 52.037 -0.578 0.000 0.629 41 A CB -0.944 17.832 19.000 -0.374 0.000 0.826 41 A HN 0.603 nan 8.150 nan 0.000 0.447 42 A N -1.442 121.273 122.820 -0.174 0.000 1.902 42 A HA -0.153 4.167 4.320 0.000 0.000 0.217 42 A C 1.962 179.639 177.584 0.156 0.000 1.181 42 A CA 1.578 53.604 52.037 -0.018 0.000 0.623 42 A CB -0.909 18.074 19.000 -0.028 0.000 0.818 42 A HN 0.731 nan 8.150 nan 0.000 0.443 43 W N 0.247 121.555 121.300 0.013 0.000 2.321 43 W HA -0.149 4.511 4.660 0.000 0.000 0.306 43 W C 2.061 178.621 176.519 0.068 0.000 1.217 43 W CA 1.304 58.715 57.345 0.111 0.000 1.257 43 W CB -1.089 28.475 29.460 0.174 0.000 1.145 43 W HN 0.515 nan 8.180 nan 0.000 0.509 44 E N -0.819 119.509 120.200 0.212 0.000 2.511 44 E HA -0.098 4.252 4.350 0.000 0.000 0.196 44 E C 1.534 178.185 176.600 0.085 0.000 1.066 44 E CA 0.164 56.622 56.400 0.096 0.000 0.871 44 E CB -0.424 29.321 29.700 0.076 0.000 0.863 44 E HN 0.358 nan 8.360 nan 0.000 0.520 45 N N -0.371 118.388 118.700 0.098 0.000 2.270 45 N HA -0.023 4.717 4.740 0.000 0.000 0.198 45 N C 0.759 176.323 175.510 0.090 0.000 1.117 45 N CA 0.515 53.611 53.050 0.076 0.000 0.845 45 N CB 0.492 39.013 38.487 0.057 0.000 0.980 45 N HN 0.194 nan 8.380 nan 0.000 0.486 46 G N 1.169 110.043 108.800 0.124 0.000 2.176 46 G HA2 -0.219 3.741 3.960 0.000 0.000 0.232 46 G HA3 -0.219 3.741 3.960 0.000 0.000 0.232 46 G C 0.225 175.208 174.900 0.139 0.000 0.986 46 G CA -0.070 45.104 45.100 0.124 0.000 0.643 46 G HN 0.513 nan 8.290 nan 0.000 0.522 47 E N 0.483 120.787 120.200 0.174 0.000 2.320 47 E HA 0.343 4.693 4.350 0.000 0.000 0.189 47 E C 2.069 178.792 176.600 0.206 0.000 1.100 47 E CA 0.208 56.712 56.400 0.173 0.000 1.009 47 E CB 0.023 29.823 29.700 0.167 0.000 1.145 47 E HN 0.452 nan 8.360 nan 0.000 0.454 48 G N 0.498 109.404 108.800 0.178 0.000 2.712 48 G HA2 -0.112 3.848 3.960 0.000 0.000 0.212 48 G HA3 -0.112 3.848 3.960 0.000 0.000 0.212 48 G C 1.456 176.256 174.900 -0.167 0.000 1.142 48 G CA 0.355 45.436 45.100 -0.032 0.000 0.789 48 G HN 0.400 nan 8.290 nan 0.000 0.535 49 G N 1.315 110.079 108.800 -0.061 0.000 2.805 49 G HA2 -0.333 3.627 3.960 0.000 0.000 0.227 49 G HA3 -0.333 3.627 3.960 0.000 0.000 0.227 49 G C 1.480 176.316 174.900 -0.107 0.000 1.143 49 G CA 1.271 46.325 45.100 -0.076 0.000 0.759 49 G HN 0.447 nan 8.290 nan 0.000 0.634 50 E N 0.154 120.307 120.200 -0.079 0.000 2.489 50 E HA 0.172 4.522 4.350 0.000 0.000 0.193 50 E C 1.134 177.666 176.600 -0.114 0.000 1.057 50 E CA -0.301 56.054 56.400 -0.074 0.000 0.866 50 E CB 0.026 29.712 29.700 -0.024 0.000 0.916 50 E HN 0.424 nan 8.360 nan 0.000 0.500 51 L N 1.997 123.098 121.223 -0.203 0.000 2.543 51 L HA -0.042 4.298 4.340 0.000 0.000 0.285 51 L C 1.260 177.992 176.870 -0.229 0.000 1.236 51 L CA 0.339 55.018 54.840 -0.269 0.000 0.871 51 L CB 0.058 41.788 42.059 -0.549 0.000 1.121 51 L HN 0.024 nan 8.230 nan 0.000 0.501 52 T N -0.057 114.395 114.554 -0.170 0.000 2.881 52 T HA 0.210 4.560 4.350 0.000 0.000 0.278 52 T C 0.824 175.437 174.700 -0.145 0.000 0.982 52 T CA -0.816 61.206 62.100 -0.131 0.000 0.989 52 T CB 1.128 69.949 68.868 -0.079 0.000 1.058 52 T HN 0.495 nan 8.240 nan 0.000 0.529 53 L N 1.271 122.429 121.223 -0.110 0.000 2.191 53 L HA 0.048 4.388 4.340 0.000 0.000 0.212 53 L C 2.378 179.201 176.870 -0.078 0.000 1.103 53 L CA 2.037 56.819 54.840 -0.097 0.000 0.769 53 L CB -1.266 40.751 42.059 -0.070 0.000 0.908 53 L HN 0.938 nan 8.230 nan 0.000 0.438 54 T N -1.239 113.275 114.554 -0.066 0.000 2.978 54 T HA -0.087 4.263 4.350 0.000 0.000 0.262 54 T C 1.785 176.458 174.700 -0.046 0.000 1.063 54 T CA 1.194 63.266 62.100 -0.047 0.000 1.140 54 T CB -0.032 68.816 68.868 -0.034 0.000 0.886 54 T HN 0.457 nan 8.240 nan 0.000 0.470 55 Q N 0.634 120.394 119.800 -0.066 0.000 2.046 55 Q HA 0.077 4.417 4.340 0.000 0.000 0.200 55 Q C 2.295 178.235 176.000 -0.100 0.000 0.975 55 Q CA 1.045 56.808 55.803 -0.067 0.000 0.836 55 Q CB -0.386 28.293 28.738 -0.099 0.000 0.896 55 Q HN 0.441 nan 8.270 nan 0.000 0.428 56 L N -0.017 121.110 121.223 -0.160 0.000 2.131 56 L HA -0.131 4.209 4.340 0.000 0.000 0.210 56 L C 2.352 179.195 176.870 -0.044 0.000 1.092 56 L CA 0.987 55.735 54.840 -0.155 0.000 0.759 56 L CB -0.773 41.162 42.059 -0.206 0.000 0.903 56 L HN 0.345 nan 8.230 nan 0.000 0.435 57 G N -0.208 108.570 108.800 -0.037 0.000 2.440 57 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 57 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 57 G C 1.756 176.680 174.900 0.040 0.000 1.154 57 G CA 0.741 45.839 45.100 -0.004 0.000 0.767 57 G HN 0.213 nan 8.290 nan 0.000 0.552 58 R N 0.009 120.535 120.500 0.044 0.000 2.062 58 R HA 0.141 4.481 4.340 0.000 0.000 0.231 58 R C 2.671 179.060 176.300 0.148 0.000 1.136 58 R CA 0.962 57.125 56.100 0.105 0.000 0.948 58 R CB -0.475 29.879 30.300 0.090 0.000 0.845 58 R HN 0.400 nan 8.270 nan 0.000 0.430 59 I N 0.389 121.027 120.570 0.113 0.000 2.185 59 I HA -0.359 3.811 4.170 0.000 0.000 0.246 59 I C 2.249 178.446 176.117 0.134 0.000 1.088 59 I CA 1.620 63.005 61.300 0.141 0.000 1.347 59 I CB -0.376 37.692 38.000 0.112 0.000 1.041 59 I HN 0.315 nan 8.210 nan 0.000 0.415 60 A N -0.578 122.314 122.820 0.120 0.000 2.014 60 A HA -0.232 4.088 4.320 0.000 0.000 0.218 60 A C 2.101 179.760 177.584 0.125 0.000 1.163 60 A CA 1.587 53.690 52.037 0.110 0.000 0.652 60 A CB -0.705 18.351 19.000 0.093 0.000 0.808 60 A HN 0.510 nan 8.150 nan 0.000 0.449 61 H N -0.091 119.004 119.070 0.042 0.000 2.261 61 H HA -0.082 4.474 4.556 0.000 0.000 0.301 61 H C 2.025 177.378 175.328 0.041 0.000 1.067 61 H CA 2.212 58.282 56.048 0.036 0.000 1.297 61 H CB -0.585 29.196 29.762 0.032 0.000 1.377 61 H HN 0.160 nan 8.280 nan 0.000 0.492 62 V N 0.291 120.184 119.914 -0.036 0.000 2.794 62 V HA -0.148 3.972 4.120 0.000 0.000 0.260 62 V C 1.097 177.156 176.094 -0.057 0.000 1.103 62 V CA 1.777 64.027 62.300 -0.084 0.000 1.125 62 V CB -0.576 31.272 31.823 0.041 0.000 0.702 62 V HN 0.347 nan 8.190 nan 0.000 0.494 63 L N 1.292 122.506 121.223 -0.015 0.000 2.818 63 L HA 0.557 4.897 4.340 0.000 0.000 0.243 63 L C 1.541 178.403 176.870 -0.014 0.000 1.185 63 L CA 0.756 55.595 54.840 -0.001 0.000 0.988 63 L CB -0.576 41.501 42.059 0.030 0.000 1.292 63 L HN 0.421 nan 8.230 nan 0.000 0.519 64 G N 0.231 109.002 108.800 -0.049 0.000 2.386 64 G HA2 -0.275 3.685 3.960 0.000 0.000 0.295 64 G HA3 -0.275 3.685 3.960 0.000 0.000 0.295 64 G C 0.366 175.272 174.900 0.009 0.000 0.979 64 G CA 1.005 46.086 45.100 -0.032 0.000 1.193 64 G HN 0.414 nan 8.290 nan 0.000 0.508 65 T N -1.545 113.029 114.554 0.033 0.000 2.648 65 T HA 0.758 5.108 4.350 0.000 0.000 0.304 65 T C 0.192 174.926 174.700 0.057 0.000 1.312 65 T CA 0.665 62.790 62.100 0.040 0.000 1.023 65 T CB 1.069 69.957 68.868 0.032 0.000 1.612 65 T HN 1.394 nan 8.240 nan 0.000 0.487 66 S N -0.031 115.699 115.700 0.050 0.000 2.664 66 S HA 0.573 5.043 4.470 0.000 0.000 0.304 66 S C 1.408 176.040 174.600 0.053 0.000 1.099 66 S CA -0.848 57.382 58.200 0.050 0.000 1.003 66 S CB 0.729 63.952 63.200 0.039 0.000 1.092 66 S HN 0.648 nan 8.310 nan 0.000 0.525 67 I N 1.158 121.756 120.570 0.047 0.000 2.454 67 I HA -0.051 4.119 4.170 0.000 0.000 0.254 67 I C 2.542 178.690 176.117 0.053 0.000 1.156 67 I CA 1.304 62.634 61.300 0.050 0.000 1.433 67 I CB -0.908 37.102 38.000 0.016 0.000 1.082 67 I HN 0.938 nan 8.210 nan 0.000 0.432 68 G N 0.691 109.514 108.800 0.039 0.000 2.418 68 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 68 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 68 G C 1.833 176.758 174.900 0.041 0.000 1.158 68 G CA 0.743 45.864 45.100 0.036 0.000 0.771 68 G HN 0.488 nan 8.290 nan 0.000 0.545 69 A N 0.015 122.860 122.820 0.041 0.000 2.066 69 A HA 0.296 4.616 4.320 0.000 0.000 0.218 69 A C 2.174 179.782 177.584 0.041 0.000 1.157 69 A CA 0.639 52.698 52.037 0.035 0.000 0.670 69 A CB -0.168 18.849 19.000 0.030 0.000 0.804 69 A HN 0.356 nan 8.150 nan 0.000 0.453 70 L N 0.154 121.418 121.223 0.068 0.000 2.592 70 L HA 0.094 4.434 4.340 0.000 0.000 0.227 70 L C 0.560 177.534 176.870 0.173 0.000 1.127 70 L CA 0.465 55.364 54.840 0.099 0.000 0.884 70 L CB 0.012 42.170 42.059 0.165 0.000 1.065 70 L HN 0.460 nan 8.230 nan 0.000 0.457 71 T N -2.688 111.941 114.554 0.124 0.000 2.912 71 T HA 0.513 4.863 4.350 0.000 0.000 0.288 71 T C -2.606 172.136 174.700 0.070 0.000 1.030 71 T CA -2.050 60.121 62.100 0.119 0.000 1.020 71 T CB 1.925 70.838 68.868 0.075 0.000 1.056 71 T HN -0.204 nan 8.240 nan 0.000 0.480 72 P HA 0.280 nan 4.420 nan 0.000 0.272 72 P C -2.290 175.028 177.300 0.030 0.000 1.240 72 P CA -0.964 62.161 63.100 0.041 0.000 0.791 72 P CB -0.581 31.143 31.700 0.041 0.000 0.978 73 P HA 0.076 nan 4.420 nan 0.000 0.272 73 P C 0.871 178.181 177.300 0.017 0.000 1.240 73 P CA -0.247 62.864 63.100 0.019 0.000 0.791 73 P CB 0.289 32.000 31.700 0.017 0.000 0.978 74 A N 1.359 124.188 122.820 0.014 0.000 1.954 74 A HA 0.043 4.363 4.320 0.000 0.000 0.222 74 A C 1.193 178.783 177.584 0.010 0.000 1.199 74 A CA 2.236 54.280 52.037 0.011 0.000 0.657 74 A CB -1.532 17.475 19.000 0.011 0.000 0.823 74 A HN 1.083 nan 8.150 nan 0.000 0.463 75 G N -2.474 106.332 108.800 0.011 0.000 2.353 75 G HA2 0.215 4.175 3.960 0.000 0.000 0.615 75 G HA3 0.215 4.175 3.960 0.000 0.000 0.615 75 G C -1.097 173.808 174.900 0.008 0.000 1.280 75 G CA -0.027 45.079 45.100 0.010 0.000 1.000 75 G HN 0.791 nan 8.290 nan 0.000 0.516 76 N N 0.630 119.334 118.700 0.007 0.000 2.448 76 N HA 0.468 5.208 4.740 0.000 0.000 0.279 76 N C -0.375 175.139 175.510 0.005 0.000 1.025 76 N CA -0.025 53.028 53.050 0.006 0.000 0.898 76 N CB 1.674 40.164 38.487 0.005 0.000 1.303 76 N HN 0.591 nan 8.380 nan 0.000 0.495 77 D N 2.893 123.296 120.400 0.005 0.000 2.462 77 D HA 0.161 4.801 4.640 0.000 0.000 0.221 77 D C 0.504 176.806 176.300 0.003 0.000 1.173 77 D CA -0.071 53.931 54.000 0.004 0.000 0.831 77 D CB 0.126 40.929 40.800 0.005 0.000 1.001 77 D HN 0.311 nan 8.370 nan 0.000 0.499 78 L N 0.151 121.375 121.223 0.002 0.000 2.439 78 L HA 0.384 4.724 4.340 0.000 0.000 0.259 78 L C 0.051 176.921 176.870 -0.000 0.000 1.129 78 L CA -0.684 54.157 54.840 0.000 0.000 0.803 78 L CB 0.776 42.835 42.059 -0.001 0.000 1.161 78 L HN -0.128 nan 8.230 nan 0.000 0.462 79 D N 0.433 120.832 120.400 -0.001 0.000 2.438 79 D HA 0.202 4.842 4.640 0.000 0.000 0.257 79 D C -0.603 175.695 176.300 -0.003 0.000 1.148 79 D CA -0.452 53.547 54.000 -0.001 0.000 0.902 79 D CB 0.449 41.249 40.800 -0.001 0.000 1.062 79 D HN 0.559 nan 8.370 nan 0.000 0.518 80 D N 2.668 123.066 120.400 -0.003 0.000 2.907 80 D HA -0.117 4.523 4.640 0.000 0.000 0.226 80 D C 0.994 177.290 176.300 -0.007 0.000 1.141 80 D CA 1.527 55.524 54.000 -0.005 0.000 0.779 80 D CB -1.038 39.759 40.800 -0.005 0.000 1.095 80 D HN 0.786 nan 8.370 nan 0.000 0.430 81 G N -1.895 106.901 108.800 -0.006 0.000 2.141 81 G HA2 -0.065 3.895 3.960 0.000 0.000 0.242 81 G HA3 -0.065 3.895 3.960 0.000 0.000 0.242 81 G C 0.312 175.206 174.900 -0.010 0.000 0.982 81 G CA 0.534 45.629 45.100 -0.009 0.000 0.662 81 G HN 1.431 nan 8.290 nan 0.000 0.527 82 V N -2.374 117.536 119.914 -0.008 0.000 3.114 82 V HA 0.907 5.027 4.120 0.000 0.000 0.308 82 V C -0.412 175.679 176.094 -0.005 0.000 1.168 82 V CA -1.316 60.979 62.300 -0.009 0.000 1.015 82 V CB 2.640 34.457 31.823 -0.010 0.000 1.050 82 V HN 0.783 nan 8.190 nan 0.000 0.433 83 I N 3.283 123.851 120.570 -0.004 0.000 2.571 83 I HA 0.587 4.757 4.170 0.000 0.000 0.289 83 I C -1.633 174.484 176.117 0.000 0.000 1.115 83 I CA -0.803 60.497 61.300 -0.001 0.000 1.045 83 I CB 1.932 39.933 38.000 0.002 0.000 1.238 83 I HN 0.775 nan 8.210 nan 0.000 0.424 84 I N 6.851 127.423 120.570 0.002 0.000 2.406 84 I HA 0.335 4.505 4.170 0.000 0.000 0.290 84 I C -0.387 175.735 176.117 0.007 0.000 0.999 84 I CA -0.481 60.821 61.300 0.003 0.000 1.124 84 I CB 1.898 39.899 38.000 0.002 0.000 1.289 84 I HN 0.498 nan 8.210 nan 0.000 0.441 85 Q N 7.005 126.811 119.800 0.010 0.000 2.347 85 Q HA 0.428 4.769 4.340 0.000 0.000 0.262 85 Q C -1.079 174.930 176.000 0.015 0.000 0.980 85 Q CA -0.900 54.912 55.803 0.014 0.000 0.867 85 Q CB 1.314 30.063 28.738 0.019 0.000 1.242 85 Q HN 0.506 nan 8.270 nan 0.000 0.453 86 M N 5.436 125.044 119.600 0.014 0.000 2.235 86 M HA 0.200 4.680 4.480 0.000 0.000 0.351 86 M C -1.503 174.808 176.300 0.019 0.000 1.178 86 M CA -2.379 52.930 55.300 0.015 0.000 1.143 86 M CB 0.513 33.121 32.600 0.012 0.000 1.530 86 M HN 0.498 nan 8.290 nan 0.000 0.461 87 P HA -0.153 nan 4.420 nan 0.000 0.217 87 P C 0.694 178.007 177.300 0.022 0.000 1.148 87 P CA 2.240 65.354 63.100 0.023 0.000 0.828 87 P CB -0.397 31.316 31.700 0.022 0.000 0.783 88 D N 0.327 120.738 120.400 0.019 0.000 2.363 88 D HA -0.105 4.535 4.640 0.000 0.000 0.226 88 D C 1.396 177.707 176.300 0.019 0.000 1.020 88 D CA 0.709 54.719 54.000 0.018 0.000 0.892 88 D CB -0.674 40.134 40.800 0.014 0.000 0.900 88 D HN 0.562 nan 8.370 nan 0.000 0.531 89 E N -0.961 119.251 120.200 0.020 0.000 2.651 89 E HA 0.170 4.520 4.350 0.000 0.000 0.208 89 E C 0.142 176.757 176.600 0.025 0.000 0.997 89 E CA -0.636 55.776 56.400 0.020 0.000 1.020 89 E CB 0.121 29.831 29.700 0.017 0.000 1.052 89 E HN 0.215 nan 8.360 nan 0.000 0.465 90 R N 2.920 123.437 120.500 0.029 0.000 2.347 90 R HA 0.225 4.566 4.340 0.000 0.000 0.304 90 R C -2.107 174.217 176.300 0.040 0.000 1.072 90 R CA -1.553 54.569 56.100 0.037 0.000 0.980 90 R CB 0.482 30.808 30.300 0.043 0.000 0.986 90 R HN 0.230 nan 8.270 nan 0.000 0.448 91 P HA 0.159 nan 4.420 nan 0.000 0.275 91 P C -0.524 176.814 177.300 0.063 0.000 1.227 91 P CA 0.076 63.203 63.100 0.045 0.000 0.781 91 P CB 0.948 32.671 31.700 0.039 0.000 0.906 92 I N 2.777 123.386 120.570 0.065 0.000 2.465 92 I HA 0.380 4.550 4.170 0.000 0.000 0.291 92 I C -0.326 175.851 176.117 0.099 0.000 1.014 92 I CA -1.037 60.314 61.300 0.085 0.000 1.093 92 I CB 2.012 40.051 38.000 0.065 0.000 1.267 92 I HN 0.183 nan 8.210 nan 0.000 0.431 93 L N 6.853 128.169 121.223 0.154 0.000 2.401 93 L HA 0.591 4.931 4.340 0.000 0.000 0.266 93 L C -1.305 175.710 176.870 0.241 0.000 0.991 93 L CA -0.436 54.512 54.840 0.181 0.000 0.818 93 L CB 1.837 44.007 42.059 0.184 0.000 1.321 93 L HN 0.448 nan 8.230 nan 0.000 0.413 94 K N 2.924 123.437 120.400 0.187 0.000 2.292 94 K HA 0.704 5.024 4.320 0.000 0.000 0.257 94 K C -0.317 176.409 176.600 0.212 0.000 0.940 94 K CA -0.668 55.718 56.287 0.164 0.000 0.811 94 K CB 1.852 34.412 32.500 0.099 0.000 1.120 94 K HN 0.866 nan 8.250 nan 0.000 0.428 95 G N 1.983 110.934 108.800 0.251 0.000 2.457 95 G HA2 0.373 4.333 3.960 0.000 0.000 0.316 95 G HA3 0.373 4.333 3.960 0.000 0.000 0.316 95 G C -0.274 174.761 174.900 0.225 0.000 1.030 95 G CA -0.340 44.933 45.100 0.288 0.000 1.073 95 G HN 0.380 nan 8.290 nan 0.000 0.430 96 V N 1.483 121.480 119.914 0.139 0.000 2.769 96 V HA 0.864 4.984 4.120 0.000 0.000 0.312 96 V C -0.645 175.455 176.094 0.010 0.000 1.058 96 V CA -1.419 60.948 62.300 0.112 0.000 0.952 96 V CB 1.936 33.811 31.823 0.086 0.000 1.019 96 V HN 0.630 nan 8.190 nan 0.000 0.445 97 R N 2.556 123.036 120.500 -0.034 0.000 2.514 97 R HA 0.373 4.713 4.340 0.000 0.000 0.296 97 R C -1.172 175.103 176.300 -0.041 0.000 1.012 97 R CA -0.539 55.461 56.100 -0.168 0.000 0.897 97 R CB 1.358 31.301 30.300 -0.595 0.000 1.184 97 R HN 0.961 nan 8.270 nan 0.000 0.440 98 D N 2.067 122.449 120.400 -0.030 0.000 2.704 98 D HA -0.227 4.413 4.640 0.000 0.000 0.232 98 D C 0.100 176.419 176.300 0.032 0.000 1.183 98 D CA 1.247 55.249 54.000 0.003 0.000 0.647 98 D CB -0.667 40.136 40.800 0.005 0.000 1.013 98 D HN 0.860 nan 8.370 nan 0.000 0.415 99 N N -2.591 116.129 118.700 0.034 0.000 2.782 99 N HA -0.244 4.496 4.740 0.000 0.000 0.251 99 N C -0.550 175.001 175.510 0.069 0.000 1.101 99 N CA 1.324 54.401 53.050 0.045 0.000 0.764 99 N CB -0.982 37.524 38.487 0.032 0.000 1.122 99 N HN 0.624 nan 8.380 nan 0.000 0.561 100 V N -1.006 118.977 119.914 0.116 0.000 2.588 100 V HA 0.510 4.630 4.120 0.000 0.000 0.304 100 V C -0.122 176.110 176.094 0.230 0.000 1.042 100 V CA -0.807 61.583 62.300 0.150 0.000 0.877 100 V CB 1.478 33.410 31.823 0.182 0.000 0.996 100 V HN 0.116 nan 8.190 nan 0.000 0.425 101 D N 3.344 123.817 120.400 0.122 0.000 2.450 101 D HA 0.186 4.826 4.640 0.000 0.000 0.247 101 D C -0.190 176.160 176.300 0.082 0.000 1.162 101 D CA 0.959 55.026 54.000 0.112 0.000 0.879 101 D CB 1.453 42.265 40.800 0.020 0.000 1.163 101 D HN 0.659 nan 8.370 nan 0.000 0.472 102 Y N 1.133 121.386 120.300 -0.078 0.000 2.581 102 Y HA 0.134 4.684 4.550 0.000 0.000 0.271 102 Y C -0.162 175.388 175.900 -0.583 0.000 1.100 102 Y CA 0.202 58.150 58.100 -0.254 0.000 1.281 102 Y CB 0.487 38.892 38.460 -0.091 0.000 1.237 102 Y HN 0.342 nan 8.280 nan 0.000 0.514 103 Y N -1.229 119.073 120.300 0.004 0.000 2.588 103 Y HA 0.530 5.080 4.550 0.000 0.000 0.343 103 Y C -0.884 174.836 175.900 -0.301 0.000 1.065 103 Y CA -2.171 55.799 58.100 -0.217 0.000 1.038 103 Y CB 1.980 40.210 38.460 -0.383 0.000 1.297 103 Y HN -0.355 nan 8.280 nan 0.000 0.467 104 V N -0.491 119.269 119.914 -0.257 0.000 2.569 104 V HA 0.620 4.740 4.120 0.000 0.000 0.301 104 V C -2.025 173.898 176.094 -0.285 0.000 1.044 104 V CA -0.960 61.228 62.300 -0.187 0.000 0.874 104 V CB 0.950 32.740 31.823 -0.056 0.000 1.002 104 V HN 0.644 nan 8.190 nan 0.000 0.424 105 Y N 3.356 123.724 120.300 0.113 0.000 2.328 105 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 105 Y C 0.369 176.312 175.900 0.071 0.000 1.008 105 Y CA -0.461 57.697 58.100 0.096 0.000 1.129 105 Y CB 1.455 39.960 38.460 0.074 0.000 1.185 105 Y HN 0.748 nan 8.280 nan 0.000 0.476 106 N N 2.172 120.981 118.700 0.182 0.000 2.511 106 N HA 0.334 5.074 4.740 0.000 0.000 0.249 106 N C -1.499 174.084 175.510 0.121 0.000 0.971 106 N CA -0.396 52.728 53.050 0.123 0.000 0.938 106 N CB 0.721 39.260 38.487 0.086 0.000 1.131 106 N HN 0.503 nan 8.380 nan 0.000 0.505 107 C N 3.243 122.605 119.300 0.104 0.000 2.627 107 C HA 0.249 4.709 4.460 0.000 0.000 0.404 107 C C 1.023 176.051 174.990 0.064 0.000 1.340 107 C CA -0.817 58.250 59.018 0.081 0.000 1.758 107 C CB -1.466 26.311 27.740 0.061 0.000 2.501 107 C HN 0.568 nan 8.230 nan 0.000 0.588 108 L N 2.922 124.183 121.223 0.064 0.000 2.569 108 L HA 0.432 4.772 4.340 0.000 0.000 0.247 108 L C 0.745 177.639 176.870 0.041 0.000 1.135 108 L CA -0.628 54.244 54.840 0.053 0.000 0.812 108 L CB 0.050 42.145 42.059 0.060 0.000 1.431 108 L HN 0.376 nan 8.230 nan 0.000 0.499 109 V N 1.510 121.444 119.914 0.033 0.000 2.752 109 V HA -0.041 4.079 4.120 0.000 0.000 0.306 109 V C 0.202 176.311 176.094 0.025 0.000 1.099 109 V CA 0.768 63.083 62.300 0.025 0.000 1.240 109 V CB 0.062 31.896 31.823 0.018 0.000 0.887 109 V HN 0.623 nan 8.190 nan 0.000 0.499 110 R N 3.413 123.925 120.500 0.020 0.000 2.771 110 R HA 0.652 4.992 4.340 0.000 0.000 0.274 110 R C -0.989 175.319 176.300 0.014 0.000 0.987 110 R CA -0.636 55.475 56.100 0.019 0.000 0.908 110 R CB 2.273 32.584 30.300 0.017 0.000 1.213 110 R HN 0.727 nan 8.270 nan 0.000 0.468 111 T N -0.070 114.492 114.554 0.014 0.000 2.956 111 T HA 0.233 4.583 4.350 0.000 0.000 0.312 111 T C 0.297 175.004 174.700 0.011 0.000 1.151 111 T CA -0.653 61.454 62.100 0.010 0.000 1.024 111 T CB 1.600 70.472 68.868 0.007 0.000 1.140 111 T HN 0.539 nan 8.240 nan 0.000 0.473 112 K N 1.684 122.089 120.400 0.009 0.000 2.283 112 K HA 0.034 4.354 4.320 0.000 0.000 0.202 112 K C 1.812 178.418 176.600 0.010 0.000 1.048 112 K CA 0.602 56.895 56.287 0.009 0.000 0.948 112 K CB 0.094 32.599 32.500 0.008 0.000 0.742 112 K HN 0.342 nan 8.250 nan 0.000 0.458 113 R N 0.062 120.567 120.500 0.009 0.000 2.357 113 R HA 0.014 4.354 4.340 0.000 0.000 0.202 113 R C 0.209 176.515 176.300 0.011 0.000 1.047 113 R CA 0.388 56.492 56.100 0.008 0.000 1.034 113 R CB 0.117 30.420 30.300 0.004 0.000 0.875 113 R HN 0.053 nan 8.270 nan 0.000 0.473 114 A N 0.417 123.245 122.820 0.014 0.000 2.893 114 A HA 0.383 4.703 4.320 0.000 0.000 0.298 114 A C -2.287 175.314 177.584 0.027 0.000 1.227 114 A CA -0.873 51.178 52.037 0.022 0.000 0.845 114 A CB 1.051 20.063 19.000 0.019 0.000 1.430 114 A HN -0.117 nan 8.150 nan 0.000 0.493 115 P HA -0.135 nan 4.420 nan 0.000 0.220 115 P C 1.684 178.999 177.300 0.026 0.000 1.148 115 P CA 1.875 64.988 63.100 0.021 0.000 0.803 115 P CB 0.252 31.962 31.700 0.017 0.000 0.782 116 S N -1.079 114.645 115.700 0.040 0.000 2.515 116 S HA -0.046 4.424 4.470 0.000 0.000 0.231 116 S C 0.844 175.484 174.600 0.067 0.000 0.987 116 S CA -0.034 58.193 58.200 0.046 0.000 0.936 116 S CB -1.177 62.063 63.200 0.067 0.000 0.766 116 S HN 0.039 nan 8.310 nan 0.000 0.528 117 L N 2.856 124.124 121.223 0.075 0.000 2.433 117 L HA 0.447 4.787 4.340 0.000 0.000 0.284 117 L C -1.003 175.902 176.870 0.059 0.000 1.120 117 L CA -0.003 54.892 54.840 0.091 0.000 0.879 117 L CB 0.678 42.779 42.059 0.070 0.000 1.232 117 L HN 0.094 nan 8.230 nan 0.000 0.454 118 V N 7.980 127.930 119.914 0.059 0.000 2.327 118 V HA 0.405 4.525 4.120 0.000 0.000 0.272 118 V C -2.203 173.925 176.094 0.056 0.000 1.019 118 V CA -1.017 61.302 62.300 0.031 0.000 0.814 118 V CB 1.167 32.979 31.823 -0.018 0.000 1.040 118 V HN 0.679 nan 8.190 nan 0.000 0.440 119 P HA 0.572 nan 4.420 nan 0.000 0.296 119 P C -1.125 176.231 177.300 0.093 0.000 1.306 119 P CA -0.315 62.843 63.100 0.097 0.000 0.818 119 P CB 2.018 33.774 31.700 0.093 0.000 0.969 120 L N 2.622 123.914 121.223 0.115 0.000 2.371 120 L HA 0.564 4.904 4.340 0.000 0.000 0.262 120 L C -0.317 176.638 176.870 0.142 0.000 1.006 120 L CA -1.356 53.565 54.840 0.135 0.000 0.818 120 L CB 2.538 44.703 42.059 0.176 0.000 1.354 120 L HN 0.037 nan 8.230 nan 0.000 0.415 121 V N 2.609 122.605 119.914 0.138 0.000 2.347 121 V HA 0.346 4.466 4.120 0.000 0.000 0.280 121 V C -0.231 175.939 176.094 0.127 0.000 1.021 121 V CA -0.568 61.801 62.300 0.116 0.000 0.847 121 V CB 1.819 33.696 31.823 0.091 0.000 0.990 121 V HN 0.413 nan 8.190 nan 0.000 0.444 122 V N 4.400 124.393 119.914 0.130 0.000 2.328 122 V HA 0.380 4.500 4.120 0.000 0.000 0.278 122 V C -0.237 175.910 176.094 0.087 0.000 1.021 122 V CA -0.715 61.666 62.300 0.135 0.000 0.838 122 V CB 1.461 33.457 31.823 0.289 0.000 0.999 122 V HN 0.750 nan 8.190 nan 0.000 0.447 123 D N 3.927 124.338 120.400 0.018 0.000 2.316 123 D HA 0.294 4.934 4.640 0.000 0.000 0.245 123 D C -0.258 176.025 176.300 -0.028 0.000 1.171 123 D CA 0.008 54.004 54.000 -0.006 0.000 0.856 123 D CB 2.156 42.936 40.800 -0.032 0.000 1.090 123 D HN 0.277 nan 8.370 nan 0.000 0.476 124 V N 4.301 124.208 119.914 -0.011 0.000 2.348 124 V HA 0.145 4.265 4.120 0.000 0.000 0.270 124 V C 1.257 177.220 176.094 -0.219 0.000 1.037 124 V CA -0.416 61.811 62.300 -0.122 0.000 0.872 124 V CB 1.185 33.058 31.823 0.083 0.000 1.002 124 V HN 0.444 nan 8.190 nan 0.000 0.464 125 L N 3.710 124.716 121.223 -0.363 0.000 2.741 125 L HA 0.269 4.609 4.340 0.000 0.000 0.237 125 L C 0.769 177.396 176.870 -0.405 0.000 1.178 125 L CA 0.386 55.038 54.840 -0.313 0.000 0.973 125 L CB 0.414 42.312 42.059 -0.268 0.000 1.255 125 L HN 0.720 nan 8.230 nan 0.000 0.498 126 T N -0.992 113.306 114.554 -0.427 0.000 2.841 126 T HA 0.251 4.601 4.350 0.000 0.000 0.285 126 T C -0.095 174.485 174.700 -0.199 0.000 0.991 126 T CA -0.618 61.248 62.100 -0.389 0.000 0.966 126 T CB 1.422 70.031 68.868 -0.432 0.000 0.962 126 T HN 0.267 nan 8.240 nan 0.000 0.438 127 D N 3.345 123.657 120.400 -0.146 0.000 2.559 127 D HA 0.087 4.727 4.640 0.000 0.000 0.234 127 D C 0.143 176.415 176.300 -0.048 0.000 1.226 127 D CA -0.357 53.601 54.000 -0.070 0.000 0.830 127 D CB -0.390 40.375 40.800 -0.058 0.000 1.028 127 D HN 0.610 nan 8.370 nan 0.000 0.492 128 N N 1.176 119.842 118.700 -0.057 0.000 2.558 128 N HA 0.185 4.925 4.740 0.000 0.000 0.242 128 N C -1.967 173.516 175.510 -0.044 0.000 0.979 128 N CA -1.840 51.188 53.050 -0.036 0.000 0.931 128 N CB 1.648 40.124 38.487 -0.017 0.000 1.122 128 N HN -0.315 nan 8.380 nan 0.000 0.508 129 P HA -0.186 nan 4.420 nan 0.000 0.217 129 P C 0.280 177.519 177.300 -0.102 0.000 1.148 129 P CA 1.181 64.140 63.100 -0.235 0.000 0.834 129 P CB 0.228 31.636 31.700 -0.487 0.000 0.783 130 D N -1.014 119.363 120.400 -0.039 0.000 2.310 130 D HA -0.114 4.526 4.640 0.000 0.000 0.212 130 D C 0.954 177.282 176.300 0.047 0.000 0.965 130 D CA 0.943 54.950 54.000 0.012 0.000 0.879 130 D CB -0.494 40.315 40.800 0.015 0.000 0.921 130 D HN 0.233 nan 8.370 nan 0.000 0.510 131 D N 0.573 121.012 120.400 0.066 0.000 2.363 131 D HA 0.055 4.695 4.640 0.000 0.000 0.226 131 D C 0.544 176.913 176.300 0.116 0.000 1.020 131 D CA 0.103 54.176 54.000 0.122 0.000 0.892 131 D CB -0.105 40.839 40.800 0.241 0.000 0.900 131 D HN 0.046 nan 8.370 nan 0.000 0.531 132 A N 1.031 123.898 122.820 0.078 0.000 2.484 132 A HA 0.098 4.418 4.320 0.000 0.000 0.268 132 A C 0.442 178.064 177.584 0.063 0.000 1.114 132 A CA 0.095 52.158 52.037 0.043 0.000 0.780 132 A CB -0.010 18.993 19.000 0.005 0.000 1.061 132 A HN -0.065 nan 8.150 nan 0.000 0.505 133 K N 3.427 123.824 120.400 -0.006 0.000 2.334 133 K HA 0.418 4.739 4.320 0.000 0.000 0.265 133 K C -1.217 175.373 176.600 -0.016 0.000 1.039 133 K CA -0.463 55.847 56.287 0.038 0.000 0.920 133 K CB 0.306 32.800 32.500 -0.010 0.000 1.160 133 K HN 0.547 nan 8.250 nan 0.000 0.451 134 F N 3.345 123.254 119.950 -0.069 0.000 2.608 134 F HA -0.057 4.470 4.527 0.000 0.000 0.380 134 F C 1.214 176.940 175.800 -0.124 0.000 1.083 134 F CA 0.279 58.228 58.000 -0.085 0.000 1.266 134 F CB 0.275 39.246 39.000 -0.048 0.000 1.076 134 F HN 0.500 nan 8.300 nan 0.000 0.574 135 N N 1.760 120.397 118.700 -0.105 0.000 2.417 135 N HA 0.128 4.868 4.740 0.000 0.000 0.274 135 N C 0.620 176.049 175.510 -0.136 0.000 0.987 135 N CA 0.173 53.142 53.050 -0.135 0.000 0.912 135 N CB 1.576 39.932 38.487 -0.219 0.000 1.177 135 N HN 0.652 nan 8.380 nan 0.000 0.490 136 S N 2.927 118.598 115.700 -0.049 0.000 2.426 136 S HA -0.216 4.254 4.470 0.000 0.000 0.332 136 S C 1.009 175.581 174.600 -0.046 0.000 1.213 136 S CA 1.425 59.611 58.200 -0.024 0.000 1.436 136 S CB -1.584 61.611 63.200 -0.010 0.000 1.351 136 S HN 1.553 nan 8.310 nan 0.000 0.474 137 G N -0.265 108.472 108.800 -0.105 0.000 2.352 137 G HA2 0.433 4.393 3.960 0.000 0.000 0.303 137 G HA3 0.433 4.393 3.960 0.000 0.000 0.303 137 G C -1.233 173.629 174.900 -0.063 0.000 1.593 137 G CA -0.546 44.463 45.100 -0.152 0.000 0.963 137 G HN 0.598 nan 8.290 nan 0.000 0.685 138 H N 0.445 119.548 119.070 0.055 0.000 2.505 138 H HA 0.623 5.179 4.556 0.000 0.000 0.355 138 H C 1.198 176.453 175.328 -0.122 0.000 1.179 138 H CA -0.039 56.000 56.048 -0.016 0.000 1.343 138 H CB 1.708 31.443 29.762 -0.045 0.000 1.501 138 H HN 0.806 nan 8.280 nan 0.000 0.569 139 A N 1.404 124.249 122.820 0.041 0.000 2.276 139 A HA 0.313 4.633 4.320 0.000 0.000 0.212 139 A C 1.103 178.565 177.584 -0.204 0.000 1.230 139 A CA 0.656 52.637 52.037 -0.093 0.000 0.844 139 A CB -0.359 18.701 19.000 0.099 0.000 0.860 139 A HN 0.732 nan 8.150 nan 0.000 0.486 140 G N -0.924 107.770 108.800 -0.177 0.000 2.695 140 G HA2 0.448 4.408 3.960 0.000 0.000 0.290 140 G HA3 0.448 4.408 3.960 0.000 0.000 0.290 140 G C -1.008 173.723 174.900 -0.283 0.000 1.410 140 G CA -0.786 44.193 45.100 -0.202 0.000 0.844 140 G HN 0.119 nan 8.290 nan 0.000 0.478 141 N N 0.191 118.627 118.700 -0.440 0.000 2.399 141 N HA 0.275 5.015 4.740 0.000 0.000 0.250 141 N C -0.506 174.513 175.510 -0.819 0.000 1.272 141 N CA 0.174 52.828 53.050 -0.660 0.000 0.928 141 N CB 1.784 39.889 38.487 -0.636 0.000 1.158 141 N HN 0.649 nan 8.380 nan 0.000 0.463 142 E N 0.069 119.826 120.200 -0.738 0.000 2.292 142 E HA 0.303 4.653 4.350 0.000 0.000 0.272 142 E C -1.702 174.808 176.600 -0.150 0.000 0.881 142 E CA -0.544 55.623 56.400 -0.389 0.000 0.754 142 E CB 1.476 31.044 29.700 -0.219 0.000 1.201 142 E HN 0.351 nan 8.360 nan 0.000 0.425 143 F N 5.778 125.778 119.950 0.084 0.000 2.444 143 F HA 0.465 4.992 4.527 0.000 0.000 0.342 143 F C -1.697 174.166 175.800 0.104 0.000 1.121 143 F CA -0.700 57.432 58.000 0.220 0.000 0.997 143 F CB 0.606 39.842 39.000 0.393 0.000 1.130 143 F HN 0.260 nan 8.300 nan 0.000 0.454 144 L N 6.789 127.527 121.223 -0.809 0.000 2.342 144 L HA 0.548 4.888 4.340 0.000 0.000 0.271 144 L C -1.372 175.031 176.870 -0.777 0.000 1.008 144 L CA -0.856 53.592 54.840 -0.653 0.000 0.818 144 L CB 1.647 43.453 42.059 -0.422 0.000 1.296 144 L HN 0.715 nan 8.230 nan 0.000 0.427 145 F N 1.657 121.265 119.950 -0.570 0.000 2.607 145 F HA 0.460 4.987 4.527 0.000 0.000 0.322 145 F C -0.593 175.090 175.800 -0.195 0.000 1.176 145 F CA -0.759 57.036 58.000 -0.341 0.000 0.977 145 F CB 1.595 40.494 39.000 -0.169 0.000 1.242 145 F HN 0.058 nan 8.300 nan 0.000 0.465 146 V N 8.196 127.602 119.914 -0.847 0.000 2.405 146 V HA 0.087 4.207 4.120 0.000 0.000 0.264 146 V C 1.116 176.804 176.094 -0.676 0.000 1.048 146 V CA 0.145 62.078 62.300 -0.613 0.000 0.966 146 V CB 0.599 32.157 31.823 -0.443 0.000 1.015 146 V HN 0.902 nan 8.190 nan 0.000 0.477 147 L N 3.350 124.374 121.223 -0.331 0.000 2.095 147 L HA 0.179 4.519 4.340 0.000 0.000 0.204 147 L C 0.876 177.678 176.870 -0.113 0.000 1.080 147 L CA 1.233 55.983 54.840 -0.151 0.000 0.759 147 L CB 0.143 42.200 42.059 -0.002 0.000 0.914 147 L HN 0.664 nan 8.230 nan 0.000 0.439 148 E N -1.978 118.158 120.200 -0.106 0.000 2.413 148 E HA 0.492 4.842 4.350 0.000 0.000 0.277 148 E C -0.306 176.247 176.600 -0.078 0.000 0.958 148 E CA -0.273 56.082 56.400 -0.075 0.000 0.779 148 E CB 2.076 31.751 29.700 -0.041 0.000 1.278 148 E HN 0.111 nan 8.360 nan 0.000 0.456 149 G N 1.357 110.121 108.800 -0.061 0.000 2.645 149 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 149 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 149 G C -0.698 174.166 174.900 -0.060 0.000 1.322 149 G CA -0.187 44.883 45.100 -0.050 0.000 0.898 149 G HN 0.540 nan 8.290 nan 0.000 0.573 150 E N -0.876 119.300 120.200 -0.039 0.000 2.266 150 E HA 0.617 4.968 4.350 0.000 0.000 0.268 150 E C -0.502 176.093 176.600 -0.009 0.000 0.879 150 E CA -0.741 55.638 56.400 -0.036 0.000 0.762 150 E CB 2.205 31.896 29.700 -0.015 0.000 1.199 150 E HN 0.454 nan 8.360 nan 0.000 0.422 151 I N 1.834 122.392 120.570 -0.019 0.000 2.378 151 I HA 0.166 4.336 4.170 0.000 0.000 0.291 151 I C -0.440 175.743 176.117 0.110 0.000 0.992 151 I CA -0.605 60.714 61.300 0.032 0.000 1.154 151 I CB 1.318 39.267 38.000 -0.085 0.000 1.315 151 I HN 0.523 nan 8.210 nan 0.000 0.448 152 H N 6.948 126.078 119.070 0.099 0.000 2.787 152 H HA 0.348 4.904 4.556 0.000 0.000 0.275 152 H C -0.361 175.086 175.328 0.198 0.000 1.183 152 H CA -0.908 55.216 56.048 0.127 0.000 1.290 152 H CB 0.799 30.628 29.762 0.112 0.000 1.438 152 H HN 0.488 nan 8.280 nan 0.000 0.487 153 M N 4.620 124.429 119.600 0.349 0.000 2.277 153 M HA 0.318 4.798 4.480 0.000 0.000 0.350 153 M C -1.294 175.313 176.300 0.511 0.000 1.180 153 M CA 0.051 55.590 55.300 0.398 0.000 1.103 153 M CB 0.685 33.429 32.600 0.239 0.000 1.577 153 M HN 0.500 nan 8.290 nan 0.000 0.459 154 K N 4.008 124.671 120.400 0.439 0.000 2.422 154 K HA 0.678 4.998 4.320 0.000 0.000 0.251 154 K C -2.006 174.872 176.600 0.463 0.000 0.933 154 K CA -0.518 56.006 56.287 0.394 0.000 0.798 154 K CB 2.124 34.769 32.500 0.241 0.000 1.238 154 K HN 0.871 nan 8.250 nan 0.000 0.428 155 W N 0.471 121.945 121.300 0.289 0.000 3.248 155 W HA 0.622 5.282 4.660 0.000 0.000 0.311 155 W C -0.204 176.516 176.519 0.335 0.000 1.258 155 W CA -0.177 57.352 57.345 0.306 0.000 1.191 155 W CB 0.412 29.971 29.460 0.164 0.000 1.389 155 W HN 0.877 nan 8.180 nan 0.000 0.561 156 G N 1.564 110.649 108.800 0.475 0.000 2.601 156 G HA2 -0.137 3.824 3.960 0.000 0.000 0.224 156 G HA3 -0.137 3.824 3.960 0.000 0.000 0.224 156 G C -0.871 174.093 174.900 0.106 0.000 1.171 156 G CA -0.018 45.214 45.100 0.220 0.000 1.009 156 G HN 0.999 nan 8.290 nan 0.000 0.589 157 D N 1.840 122.216 120.400 -0.040 0.000 2.412 157 D HA 0.312 4.952 4.640 0.000 0.000 0.257 157 D C 1.819 177.891 176.300 -0.380 0.000 1.217 157 D CA 0.360 54.275 54.000 -0.141 0.000 0.897 157 D CB 0.741 41.467 40.800 -0.124 0.000 1.132 157 D HN 0.559 nan 8.370 nan 0.000 0.493 158 K N 2.753 122.860 120.400 -0.488 0.000 2.218 158 K HA -0.224 4.096 4.320 0.000 0.000 0.205 158 K C 1.280 177.451 176.600 -0.715 0.000 1.046 158 K CA 1.073 56.773 56.287 -0.978 0.000 0.933 158 K CB 0.190 32.407 32.500 -0.472 0.000 0.728 158 K HN 0.315 nan 8.250 nan 0.000 0.454 159 E N 0.922 120.891 120.200 -0.385 0.000 2.057 159 E HA -0.005 4.345 4.350 0.000 0.000 0.190 159 E C -0.057 176.420 176.600 -0.205 0.000 0.969 159 E CA 0.736 56.991 56.400 -0.242 0.000 0.812 159 E CB 0.185 29.792 29.700 -0.155 0.000 0.777 159 E HN 0.119 nan 8.360 nan 0.000 0.455 160 N N 0.680 119.266 118.700 -0.190 0.000 2.626 160 N HA 0.237 4.977 4.740 0.000 0.000 0.249 160 N C -2.874 172.542 175.510 -0.157 0.000 1.021 160 N CA -1.907 51.060 53.050 -0.139 0.000 0.886 160 N CB 1.483 39.910 38.487 -0.101 0.000 1.149 160 N HN -0.097 nan 8.380 nan 0.000 0.517 161 P HA 0.426 nan 4.420 nan 0.000 0.294 161 P C -1.077 176.094 177.300 -0.215 0.000 1.325 161 P CA -0.693 62.322 63.100 -0.142 0.000 0.978 161 P CB 1.830 33.537 31.700 0.012 0.000 1.288 162 K N 1.543 121.648 120.400 -0.491 0.000 2.237 162 K HA 0.332 4.652 4.320 0.000 0.000 0.270 162 K C 0.267 176.425 176.600 -0.738 0.000 1.015 162 K CA -0.013 55.810 56.287 -0.772 0.000 0.949 162 K CB 0.898 32.540 32.500 -1.431 0.000 0.976 162 K HN 0.503 nan 8.250 nan 0.000 0.472 163 E N -0.064 119.883 120.200 -0.422 0.000 2.288 163 E HA 0.646 4.996 4.350 0.000 0.000 0.268 163 E C -1.269 175.363 176.600 0.053 0.000 0.885 163 E CA -1.001 55.345 56.400 -0.089 0.000 0.767 163 E CB 2.324 32.030 29.700 0.011 0.000 1.220 163 E HN 0.632 nan 8.360 nan 0.000 0.427 164 A N 2.316 125.249 122.820 0.190 0.000 2.486 164 A HA 0.481 4.801 4.320 0.000 0.000 0.300 164 A C -1.696 175.873 177.584 -0.025 0.000 1.048 164 A CA -0.660 51.478 52.037 0.168 0.000 0.696 164 A CB 1.428 20.654 19.000 0.377 0.000 1.278 164 A HN 0.466 nan 8.150 nan 0.000 0.405 165 L N 3.666 124.855 121.223 -0.057 0.000 2.283 165 L HA 0.471 4.811 4.340 0.000 0.000 0.281 165 L C -1.267 175.580 176.870 -0.038 0.000 1.033 165 L CA -0.332 54.461 54.840 -0.079 0.000 0.848 165 L CB 0.117 42.127 42.059 -0.082 0.000 1.226 165 L HN 0.694 nan 8.230 nan 0.000 0.429 166 L N 8.123 129.320 121.223 -0.042 0.000 2.282 166 L HA 0.383 4.723 4.340 0.000 0.000 0.287 166 L C -1.882 174.936 176.870 -0.088 0.000 1.075 166 L CA -1.574 53.223 54.840 -0.072 0.000 0.839 166 L CB 0.888 42.880 42.059 -0.111 0.000 1.219 166 L HN 0.402 nan 8.230 nan 0.000 0.434 167 P HA 0.074 nan 4.420 nan 0.000 0.274 167 P C -0.188 177.036 177.300 -0.127 0.000 1.256 167 P CA -0.398 62.655 63.100 -0.079 0.000 0.795 167 P CB 0.485 32.153 31.700 -0.053 0.000 1.038 168 T N 0.506 114.985 114.554 -0.125 0.000 2.933 168 T HA 0.272 4.622 4.350 0.000 0.000 0.306 168 T C 1.428 176.011 174.700 -0.195 0.000 1.045 168 T CA 1.667 63.660 62.100 -0.177 0.000 1.143 168 T CB -0.637 68.161 68.868 -0.117 0.000 1.003 168 T HN 0.849 nan 8.240 nan 0.000 0.540 169 G N 1.427 110.009 108.800 -0.364 0.000 2.217 169 G HA2 -0.080 3.880 3.960 0.000 0.000 0.246 169 G HA3 -0.080 3.880 3.960 0.000 0.000 0.246 169 G C 0.289 175.080 174.900 -0.180 0.000 0.990 169 G CA -0.038 44.905 45.100 -0.262 0.000 0.627 169 G HN 1.203 nan 8.290 nan 0.000 0.522 170 A N 0.268 122.946 122.820 -0.237 0.000 2.407 170 A HA 0.738 5.058 4.320 0.000 0.000 0.248 170 A C 0.756 178.268 177.584 -0.120 0.000 1.082 170 A CA 1.053 53.016 52.037 -0.123 0.000 0.785 170 A CB 0.509 19.431 19.000 -0.130 0.000 1.020 170 A HN 1.947 nan 8.150 nan 0.000 0.489 171 S N 1.844 117.560 115.700 0.026 0.000 2.536 171 S HA 0.798 5.268 4.470 0.000 0.000 0.298 171 S C -0.479 174.098 174.600 -0.039 0.000 1.083 171 S CA -0.668 57.566 58.200 0.057 0.000 0.995 171 S CB 1.478 64.864 63.200 0.310 0.000 1.058 171 S HN 0.975 nan 8.310 nan 0.000 0.488 172 M N 2.472 121.981 119.600 -0.151 0.000 2.575 172 M HA 0.704 5.184 4.480 0.000 0.000 0.284 172 M C -2.371 173.926 176.300 -0.004 0.000 1.253 172 M CA -0.887 54.344 55.300 -0.114 0.000 0.861 172 M CB 2.200 34.653 32.600 -0.245 0.000 1.733 172 M HN 0.850 nan 8.290 nan 0.000 0.462 173 F N 3.336 123.218 119.950 -0.114 0.000 2.518 173 F HA 0.686 5.213 4.527 0.000 0.000 0.323 173 F C -1.773 173.930 175.800 -0.162 0.000 1.129 173 F CA -0.553 57.420 58.000 -0.044 0.000 0.920 173 F CB 1.497 40.526 39.000 0.047 0.000 1.160 173 F HN 0.210 nan 8.300 nan 0.000 0.440 174 V N 5.960 125.327 119.914 -0.912 0.000 2.350 174 V HA 0.257 4.377 4.120 0.000 0.000 0.285 174 V C 0.115 175.651 176.094 -0.931 0.000 1.014 174 V CA -0.885 60.954 62.300 -0.768 0.000 0.831 174 V CB 1.116 32.528 31.823 -0.685 0.000 1.000 174 V HN 0.789 nan 8.190 nan 0.000 0.433 175 E N 3.287 123.133 120.200 -0.591 0.000 2.418 175 E HA 0.075 4.425 4.350 0.000 0.000 0.261 175 E C 0.450 176.890 176.600 -0.267 0.000 1.070 175 E CA -0.197 56.005 56.400 -0.329 0.000 0.931 175 E CB 0.713 30.418 29.700 0.008 0.000 0.954 175 E HN 0.876 nan 8.360 nan 0.000 0.439 176 E N 3.036 123.093 120.200 -0.238 0.000 2.398 176 E HA -0.099 4.251 4.350 0.000 0.000 0.263 176 E C -0.380 176.089 176.600 -0.219 0.000 1.046 176 E CA -0.385 55.832 56.400 -0.306 0.000 0.908 176 E CB 0.464 29.894 29.700 -0.450 0.000 0.963 176 E HN 0.671 nan 8.360 nan 0.000 0.431 177 H N -1.080 117.981 119.070 -0.015 0.000 3.641 177 H HA -0.141 4.415 4.556 0.000 0.000 0.193 177 H C -0.549 174.783 175.328 0.007 0.000 1.013 177 H CA 0.866 56.911 56.048 -0.004 0.000 1.212 177 H CB -1.955 27.814 29.762 0.012 0.000 1.089 177 H HN 0.368 nan 8.280 nan 0.000 0.339 178 V N 4.433 124.397 119.914 0.085 0.000 2.389 178 V HA 0.198 4.319 4.120 0.000 0.000 0.264 178 V C -1.485 174.712 176.094 0.173 0.000 1.049 178 V CA -1.025 61.348 62.300 0.121 0.000 0.932 178 V CB 1.423 33.289 31.823 0.072 0.000 1.011 178 V HN 0.009 nan 8.190 nan 0.000 0.475 179 P HA 0.215 nan 4.420 nan 0.000 0.271 179 P C -0.841 176.610 177.300 0.252 0.000 1.216 179 P CA 0.360 63.542 63.100 0.136 0.000 0.776 179 P CB 0.621 32.440 31.700 0.197 0.000 0.881 180 H N 0.269 119.332 119.070 -0.011 0.000 3.017 180 H HA 0.829 5.385 4.556 0.000 0.000 0.346 180 H C -1.793 173.328 175.328 -0.345 0.000 1.286 180 H CA -1.253 54.732 56.048 -0.106 0.000 1.120 180 H CB 1.449 31.209 29.762 -0.004 0.000 1.860 180 H HN 0.632 nan 8.280 nan 0.000 0.542 181 A N 0.927 123.543 122.820 -0.339 0.000 2.608 181 A HA 0.681 5.001 4.320 0.000 0.000 0.292 181 A C -1.969 175.579 177.584 -0.059 0.000 1.066 181 A CA -0.462 51.325 52.037 -0.417 0.000 0.676 181 A CB 1.899 20.423 19.000 -0.794 0.000 1.277 181 A HN 0.890 nan 8.150 nan 0.000 0.413 182 F N -1.481 118.472 119.950 0.005 0.000 2.719 182 F HA 0.850 5.377 4.527 0.000 0.000 0.309 182 F C -0.346 175.572 175.800 0.196 0.000 1.138 182 F CA -0.043 58.023 58.000 0.110 0.000 0.943 182 F CB 1.057 40.133 39.000 0.126 0.000 1.304 182 F HN 1.145 nan 8.300 nan 0.000 0.445 183 T N -0.714 114.070 114.554 0.383 0.000 2.804 183 T HA 0.903 5.253 4.350 0.000 0.000 0.290 183 T C -0.646 174.202 174.700 0.245 0.000 1.099 183 T CA -0.540 61.700 62.100 0.234 0.000 1.011 183 T CB 1.225 70.131 68.868 0.064 0.000 1.291 183 T HN 1.515 nan 8.240 nan 0.000 0.523 184 A N 0.565 123.451 122.820 0.110 0.000 2.322 184 A HA 0.788 5.108 4.320 0.000 0.000 0.269 184 A C 0.902 178.542 177.584 0.094 0.000 1.094 184 A CA -0.314 51.773 52.037 0.083 0.000 0.807 184 A CB -0.466 18.539 19.000 0.009 0.000 1.047 184 A HN 1.653 nan 8.150 nan 0.000 0.487 185 A N 1.301 124.181 122.820 0.101 0.000 2.587 185 A HA 0.330 4.650 4.320 0.000 0.000 0.233 185 A C 0.699 178.332 177.584 0.080 0.000 1.049 185 A CA 0.252 52.362 52.037 0.122 0.000 0.754 185 A CB -0.262 18.782 19.000 0.073 0.000 0.977 185 A HN 0.929 nan 8.150 nan 0.000 0.509 186 K N 1.569 122.032 120.400 0.104 0.000 2.441 186 K HA 0.204 4.524 4.320 0.000 0.000 0.273 186 K C 1.293 177.908 176.600 0.026 0.000 1.090 186 K CA 1.681 58.002 56.287 0.056 0.000 1.158 186 K CB -0.802 31.742 32.500 0.074 0.000 0.847 186 K HN 1.934 nan 8.250 nan 0.000 0.483 187 G N 2.894 111.696 108.800 0.004 0.000 2.175 187 G HA2 -0.335 3.625 3.960 0.000 0.000 0.265 187 G HA3 -0.335 3.625 3.960 0.000 0.000 0.265 187 G C 0.644 175.537 174.900 -0.011 0.000 0.979 187 G CA 1.017 46.113 45.100 -0.007 0.000 0.663 187 G HN 0.890 nan 8.290 nan 0.000 0.533 188 T N -2.696 111.852 114.554 -0.010 0.000 3.086 188 T HA 0.471 4.821 4.350 0.000 0.000 0.250 188 T C 2.440 177.123 174.700 -0.029 0.000 1.074 188 T CA 1.480 63.571 62.100 -0.015 0.000 0.988 188 T CB 0.466 69.330 68.868 -0.007 0.000 0.988 188 T HN 2.167 nan 8.240 nan 0.000 0.530 189 G N 1.692 110.467 108.800 -0.042 0.000 4.039 189 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 189 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 189 G C 0.323 175.175 174.900 -0.079 0.000 1.391 189 G CA 0.538 45.601 45.100 -0.062 0.000 0.920 189 G HN 1.795 nan 8.290 nan 0.000 0.599 190 S N -0.832 114.830 115.700 -0.063 0.000 2.588 190 S HA 0.975 5.445 4.470 0.000 0.000 0.269 190 S C -0.596 173.977 174.600 -0.045 0.000 1.157 190 S CA 0.436 58.594 58.200 -0.070 0.000 0.824 190 S CB 1.616 64.769 63.200 -0.077 0.000 1.126 190 S HN 2.427 nan 8.310 nan 0.000 0.464 191 A N 0.754 123.551 122.820 -0.037 0.000 2.593 191 A HA 0.914 5.234 4.320 0.000 0.000 0.290 191 A C -1.460 176.111 177.584 -0.023 0.000 1.126 191 A CA -0.867 51.153 52.037 -0.029 0.000 0.695 191 A CB 1.768 20.758 19.000 -0.017 0.000 1.290 191 A HN 0.897 nan 8.150 nan 0.000 0.414 192 K N 0.234 120.609 120.400 -0.042 0.000 2.507 192 K HA 0.604 4.924 4.320 0.000 0.000 0.251 192 K C -1.890 174.665 176.600 -0.074 0.000 0.943 192 K CA -0.549 55.719 56.287 -0.032 0.000 0.794 192 K CB 1.609 34.097 32.500 -0.020 0.000 1.188 192 K HN 0.810 nan 8.250 nan 0.000 0.428 193 L N 1.918 123.104 121.223 -0.061 0.000 2.409 193 L HA 0.659 4.999 4.340 0.000 0.000 0.262 193 L C -1.086 175.774 176.870 -0.017 0.000 0.992 193 L CA -0.709 54.062 54.840 -0.115 0.000 0.817 193 L CB 1.158 43.056 42.059 -0.268 0.000 1.350 193 L HN 0.486 nan 8.230 nan 0.000 0.411 194 I N 2.309 122.896 120.570 0.028 0.000 2.331 194 I HA 0.740 4.910 4.170 0.000 0.000 0.292 194 I C 0.078 176.225 176.117 0.049 0.000 0.998 194 I CA -0.632 60.730 61.300 0.104 0.000 1.267 194 I CB 1.670 39.799 38.000 0.215 0.000 1.386 194 I HN 0.931 nan 8.210 nan 0.000 0.476 195 A N 6.657 129.526 122.820 0.082 0.000 2.318 195 A HA 0.757 5.077 4.320 0.000 0.000 0.317 195 A C -0.837 176.830 177.584 0.137 0.000 1.159 195 A CA -0.461 51.617 52.037 0.068 0.000 0.799 195 A CB 1.388 20.442 19.000 0.090 0.000 1.194 195 A HN 0.446 nan 8.150 nan 0.000 0.479 196 V N 4.290 124.325 119.914 0.203 0.000 2.380 196 V HA 0.270 4.390 4.120 0.000 0.000 0.286 196 V C -0.410 175.843 176.094 0.264 0.000 1.015 196 V CA -0.927 61.537 62.300 0.274 0.000 0.834 196 V CB 1.292 33.363 31.823 0.413 0.000 1.009 196 V HN 0.887 nan 8.190 nan 0.000 0.428 197 N N 5.107 123.873 118.700 0.110 0.000 2.444 197 N HA 0.626 5.366 4.740 0.000 0.000 0.271 197 N C -0.745 174.821 175.510 0.093 0.000 1.069 197 N CA 0.068 53.098 53.050 -0.033 0.000 0.965 197 N CB 1.979 40.369 38.487 -0.163 0.000 1.092 197 N HN 0.656 nan 8.380 nan 0.000 0.476 198 F N 0.000 119.960 119.950 0.017 0.000 2.286 198 F HA 0.000 4.527 4.527 0.000 0.000 0.279 198 F CA 0.000 58.014 58.000 0.023 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