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 1zzb_1_A DATA FIRST_RESID 6 DATA SEQUENCE TASTGFAELL KDRREQVKMD HAALASLLGE TPETVAAWEN GEGGELTLTQ DATA SEQUENCE LGRIAHVLGT SIGALTPPAG NDLDDGVIIQ MPDERXXXXX XXXXXDYYVY DATA SEQUENCE NCLVRTKRAP SLVPLVVDVL TDNPDDAKFN SGHAGNEFLF VLEGEIHMKW DATA SEQUENCE GDKENPKEAL LPTGASMFVE EHVPHAFTAA KGXXSAKLIA 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 0.000 174.724 174.700 0.040 0.000 1.109 6 T CA 0.000 62.118 62.100 0.029 0.000 1.349 6 T CB 0.000 68.888 68.868 0.033 0.000 0.612 7 A N 1.792 124.630 122.820 0.030 0.000 1.972 7 A HA 0.045 4.365 4.320 -0.001 0.000 0.219 7 A C 2.389 180.017 177.584 0.074 0.000 1.169 7 A CA 2.204 54.262 52.037 0.034 0.000 0.635 7 A CB -1.107 17.889 19.000 -0.007 0.000 0.810 7 A HN 1.560 nan 8.150 nan 0.000 0.446 8 S N -1.659 114.079 115.700 0.064 0.000 2.436 8 S HA -0.076 4.393 4.470 -0.001 0.000 0.228 8 S C 1.733 176.431 174.600 0.162 0.000 1.014 8 S CA 1.583 59.851 58.200 0.113 0.000 0.950 8 S CB -0.691 62.551 63.200 0.070 0.000 0.784 8 S HN 0.423 nan 8.310 nan 0.000 0.504 9 T N 1.572 116.190 114.554 0.106 0.000 2.937 9 T HA 0.183 4.532 4.350 -0.001 0.000 0.260 9 T C 1.978 176.726 174.700 0.079 0.000 1.051 9 T CA 1.062 63.214 62.100 0.087 0.000 1.141 9 T CB -0.758 68.144 68.868 0.057 0.000 0.879 9 T HN 0.600 nan 8.240 nan 0.000 0.459 10 G N 0.673 109.524 108.800 0.086 0.000 2.402 10 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.216 10 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.216 10 G C 1.356 176.306 174.900 0.083 0.000 1.162 10 G CA 0.338 45.480 45.100 0.070 0.000 0.777 10 G HN 0.506 nan 8.290 nan 0.000 0.539 11 F N 2.402 122.349 119.950 -0.004 0.000 2.171 11 F HA 0.051 4.577 4.527 -0.001 0.000 0.300 11 F C 2.737 178.544 175.800 0.012 0.000 1.090 11 F CA 1.391 59.383 58.000 -0.013 0.000 1.293 11 F CB -0.056 38.916 39.000 -0.047 0.000 1.013 11 F HN 0.227 nan 8.300 nan 0.000 0.486 12 A N 0.955 123.754 122.820 -0.035 0.000 1.883 12 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 12 A C 2.132 179.640 177.584 -0.127 0.000 1.186 12 A CA 1.966 53.951 52.037 -0.087 0.000 0.624 12 A CB -0.990 18.049 19.000 0.065 0.000 0.822 12 A HN 0.690 nan 8.150 nan 0.000 0.444 13 E N -0.054 120.103 120.200 -0.071 0.000 2.076 13 E HA -0.056 4.294 4.350 -0.001 0.000 0.190 13 E C 1.914 178.461 176.600 -0.087 0.000 0.979 13 E CA 0.975 57.342 56.400 -0.055 0.000 0.807 13 E CB -0.493 29.196 29.700 -0.018 0.000 0.761 13 E HN 0.564 nan 8.360 nan 0.000 0.454 14 L N 0.619 121.775 121.223 -0.112 0.000 2.093 14 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 14 L C 2.643 179.411 176.870 -0.170 0.000 1.085 14 L CA 0.494 55.270 54.840 -0.106 0.000 0.755 14 L CB -0.411 41.609 42.059 -0.065 0.000 0.904 14 L HN 0.167 nan 8.230 nan 0.000 0.435 15 L N 0.421 121.432 121.223 -0.353 0.000 2.017 15 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 15 L C 2.560 179.337 176.870 -0.154 0.000 1.073 15 L CA 1.864 56.478 54.840 -0.377 0.000 0.745 15 L CB -0.598 40.995 42.059 -0.777 0.000 0.894 15 L HN 0.134 nan 8.230 nan 0.000 0.432 16 K N -0.830 119.499 120.400 -0.117 0.000 2.057 16 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 16 K C 1.763 178.349 176.600 -0.024 0.000 1.049 16 K CA 1.695 57.966 56.287 -0.027 0.000 0.931 16 K CB -0.188 32.310 32.500 -0.004 0.000 0.714 16 K HN 0.399 nan 8.250 nan 0.000 0.440 17 D N 0.377 120.753 120.400 -0.039 0.000 2.097 17 D HA -0.174 4.466 4.640 -0.001 0.000 0.195 17 D C 2.064 178.351 176.300 -0.022 0.000 0.989 17 D CA 1.045 55.029 54.000 -0.026 0.000 0.827 17 D CB -0.156 40.628 40.800 -0.026 0.000 0.966 17 D HN 0.110 nan 8.370 nan 0.000 0.456 18 R N 1.367 121.849 120.500 -0.029 0.000 2.081 18 R HA -0.060 4.280 4.340 -0.001 0.000 0.235 18 R C 2.152 178.449 176.300 -0.005 0.000 1.131 18 R CA 1.423 57.512 56.100 -0.017 0.000 0.960 18 R CB -0.493 29.795 30.300 -0.021 0.000 0.856 18 R HN 0.087 nan 8.270 nan 0.000 0.436 19 R N 0.464 120.965 120.500 0.002 0.000 2.083 19 R HA -0.138 4.202 4.340 -0.001 0.000 0.237 19 R C 1.933 178.237 176.300 0.007 0.000 1.137 19 R CA 2.126 58.239 56.100 0.021 0.000 0.951 19 R CB -0.240 30.093 30.300 0.054 0.000 0.851 19 R HN 0.389 nan 8.270 nan 0.000 0.434 20 E N 0.076 120.274 120.200 -0.003 0.000 2.110 20 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 20 E C 2.064 178.657 176.600 -0.011 0.000 0.988 20 E CA 1.351 57.743 56.400 -0.014 0.000 0.804 20 E CB -0.073 29.616 29.700 -0.018 0.000 0.745 20 E HN 0.482 nan 8.360 nan 0.000 0.458 21 Q N 0.946 120.741 119.800 -0.009 0.000 2.170 21 Q HA -0.130 4.210 4.340 -0.001 0.000 0.203 21 Q C 1.802 177.798 176.000 -0.007 0.000 0.976 21 Q CA 1.614 57.412 55.803 -0.008 0.000 0.858 21 Q CB 0.220 28.953 28.738 -0.008 0.000 0.907 21 Q HN 0.290 nan 8.270 nan 0.000 0.433 22 V N -2.410 117.501 119.914 -0.005 0.000 3.342 22 V HA 0.228 4.347 4.120 -0.001 0.000 0.322 22 V C -0.373 175.718 176.094 -0.004 0.000 1.370 22 V CA -0.445 61.853 62.300 -0.004 0.000 1.170 22 V CB 0.016 31.837 31.823 -0.003 0.000 1.101 22 V HN 0.162 nan 8.190 nan 0.000 0.442 23 K N -0.349 120.047 120.400 -0.007 0.000 3.148 23 K HA -0.201 4.119 4.320 -0.001 0.000 0.267 23 K C -0.258 176.338 176.600 -0.008 0.000 0.996 23 K CA 1.026 57.307 56.287 -0.010 0.000 0.737 23 K CB -1.793 30.701 32.500 -0.010 0.000 1.308 23 K HN 0.681 nan 8.250 nan 0.000 0.470 24 M N 1.259 120.857 119.600 -0.003 0.000 2.364 24 M HA 0.158 4.637 4.480 -0.001 0.000 0.334 24 M C 0.289 176.587 176.300 -0.004 0.000 1.107 24 M CA -0.725 54.578 55.300 0.006 0.000 0.988 24 M CB 1.684 34.300 32.600 0.026 0.000 1.673 24 M HN 0.170 nan 8.290 nan 0.000 0.441 25 D N 0.173 120.567 120.400 -0.009 0.000 2.387 25 D HA 0.192 4.832 4.640 -0.001 0.000 0.255 25 D C 0.622 176.945 176.300 0.039 0.000 1.081 25 D CA -0.241 53.730 54.000 -0.049 0.000 0.994 25 D CB 0.390 41.153 40.800 -0.061 0.000 1.127 25 D HN 0.653 nan 8.370 nan 0.000 0.513 26 H N -0.261 118.801 119.070 -0.013 0.000 2.321 26 H HA -0.191 4.365 4.556 -0.001 0.000 0.295 26 H C 1.932 177.243 175.328 -0.027 0.000 1.102 26 H CA 1.594 57.627 56.048 -0.025 0.000 1.266 26 H CB 0.086 29.822 29.762 -0.042 0.000 1.363 26 H HN 0.571 nan 8.280 nan 0.000 0.492 27 A N 1.259 124.143 122.820 0.106 0.000 1.865 27 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 27 A C 2.618 180.225 177.584 0.039 0.000 1.191 27 A CA 1.645 53.711 52.037 0.047 0.000 0.623 27 A CB -1.125 17.891 19.000 0.027 0.000 0.826 27 A HN 0.491 nan 8.150 nan 0.000 0.444 28 A N -0.591 122.252 122.820 0.039 0.000 1.865 28 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 28 A C 2.170 179.783 177.584 0.049 0.000 1.191 28 A CA 1.941 53.999 52.037 0.035 0.000 0.623 28 A CB -0.742 18.274 19.000 0.027 0.000 0.826 28 A HN 0.759 nan 8.150 nan 0.000 0.444 29 L N -0.226 121.038 121.223 0.069 0.000 2.017 29 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 29 L C 2.704 179.625 176.870 0.085 0.000 1.073 29 L CA 2.258 57.153 54.840 0.092 0.000 0.745 29 L CB -1.050 41.085 42.059 0.128 0.000 0.894 29 L HN 0.374 nan 8.230 nan 0.000 0.432 30 A N -1.231 121.616 122.820 0.045 0.000 1.892 30 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 30 A C 2.353 179.955 177.584 0.031 0.000 1.188 30 A CA 2.193 54.233 52.037 0.005 0.000 0.631 30 A CB -1.151 17.821 19.000 -0.046 0.000 0.822 30 A HN 0.551 nan 8.150 nan 0.000 0.447 31 S N -0.330 115.389 115.700 0.032 0.000 2.440 31 S HA -0.098 4.372 4.470 -0.001 0.000 0.240 31 S C 1.474 176.103 174.600 0.048 0.000 1.014 31 S CA 1.468 59.688 58.200 0.033 0.000 0.980 31 S CB -0.376 62.840 63.200 0.028 0.000 0.775 31 S HN 0.525 nan 8.310 nan 0.000 0.499 32 L N -0.133 121.129 121.223 0.066 0.000 2.554 32 L HA 0.269 4.609 4.340 -0.001 0.000 0.225 32 L C 1.015 177.948 176.870 0.106 0.000 1.104 32 L CA 0.459 55.347 54.840 0.081 0.000 0.866 32 L CB -0.034 42.075 42.059 0.082 0.000 1.047 32 L HN 0.238 nan 8.230 nan 0.000 0.468 33 L N -0.557 120.737 121.223 0.119 0.000 3.069 33 L HA 0.382 4.722 4.340 -0.001 0.000 0.271 33 L C 1.004 177.950 176.870 0.127 0.000 1.201 33 L CA -0.079 54.854 54.840 0.154 0.000 1.015 33 L CB 0.520 42.736 42.059 0.262 0.000 1.371 33 L HN 0.237 nan 8.230 nan 0.000 0.574 34 G N 0.773 109.622 108.800 0.081 0.000 2.295 34 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.287 34 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.287 34 G C -0.034 174.896 174.900 0.049 0.000 1.055 34 G CA 0.254 45.389 45.100 0.058 0.000 0.922 34 G HN 0.364 nan 8.290 nan 0.000 0.503 35 E N -0.832 119.380 120.200 0.022 0.000 2.433 35 E HA 0.632 4.982 4.350 -0.001 0.000 0.273 35 E C 0.414 176.962 176.600 -0.086 0.000 0.950 35 E CA -0.046 56.327 56.400 -0.045 0.000 0.796 35 E CB 1.376 31.007 29.700 -0.114 0.000 1.330 35 E HN 0.466 nan 8.360 nan 0.000 0.455 36 T N -2.318 112.156 114.554 -0.134 0.000 2.918 36 T HA 0.320 4.670 4.350 -0.001 0.000 0.283 36 T C -1.811 172.784 174.700 -0.175 0.000 1.001 36 T CA -1.695 60.334 62.100 -0.118 0.000 1.041 36 T CB 1.483 70.290 68.868 -0.101 0.000 1.028 36 T HN 0.087 nan 8.240 nan 0.000 0.511 37 P HA -0.069 nan 4.420 nan 0.000 0.219 37 P C 1.017 178.185 177.300 -0.221 0.000 1.146 37 P CA 0.976 64.003 63.100 -0.122 0.000 0.808 37 P CB 0.199 31.893 31.700 -0.010 0.000 0.779 38 E N -0.448 119.643 120.200 -0.181 0.000 2.110 38 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 38 E C 2.116 178.534 176.600 -0.303 0.000 0.988 38 E CA 1.514 57.799 56.400 -0.192 0.000 0.804 38 E CB -1.341 28.286 29.700 -0.122 0.000 0.745 38 E HN 0.214 nan 8.360 nan 0.000 0.458 39 T N -0.028 114.297 114.554 -0.381 0.000 2.777 39 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 39 T C 1.957 176.040 174.700 -1.029 0.000 1.040 39 T CA 1.214 62.958 62.100 -0.594 0.000 1.141 39 T CB -0.255 68.272 68.868 -0.569 0.000 0.868 39 T HN -0.024 nan 8.240 nan 0.000 0.444 40 V N 1.913 121.275 119.914 -0.920 0.000 2.261 40 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 40 V C 2.936 178.674 176.094 -0.593 0.000 1.047 40 V CA 1.747 63.547 62.300 -0.833 0.000 1.015 40 V CB -1.303 30.237 31.823 -0.471 0.000 0.642 40 V HN 0.522 nan 8.190 nan 0.000 0.446 41 A N -0.006 122.376 122.820 -0.730 0.000 1.978 41 A HA -0.144 4.176 4.320 -0.001 0.000 0.220 41 A C 2.406 179.852 177.584 -0.230 0.000 1.170 41 A CA 2.191 53.867 52.037 -0.602 0.000 0.636 41 A CB -0.743 18.004 19.000 -0.421 0.000 0.810 41 A HN 0.598 nan 8.150 nan 0.000 0.448 42 A N -1.075 121.603 122.820 -0.237 0.000 1.898 42 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 42 A C 1.967 179.611 177.584 0.101 0.000 1.181 42 A CA 1.409 53.397 52.037 -0.083 0.000 0.620 42 A CB -0.798 18.131 19.000 -0.118 0.000 0.819 42 A HN 0.731 nan 8.150 nan 0.000 0.442 43 W N 0.155 121.465 121.300 0.016 0.000 2.338 43 W HA -0.101 4.559 4.660 -0.001 0.000 0.304 43 W C 1.963 178.524 176.519 0.071 0.000 1.212 43 W CA 1.138 58.553 57.345 0.118 0.000 1.264 43 W CB -1.137 28.452 29.460 0.215 0.000 1.142 43 W HN 0.494 nan 8.180 nan 0.000 0.512 44 E N -0.559 119.770 120.200 0.215 0.000 2.516 44 E HA -0.149 4.200 4.350 -0.001 0.000 0.199 44 E C 1.108 177.759 176.600 0.084 0.000 1.069 44 E CA 0.384 56.840 56.400 0.094 0.000 0.876 44 E CB -0.298 29.445 29.700 0.072 0.000 0.843 44 E HN 0.097 nan 8.360 nan 0.000 0.530 45 N N -0.846 117.914 118.700 0.100 0.000 2.214 45 N HA 0.070 4.809 4.740 -0.001 0.000 0.214 45 N C 0.413 175.981 175.510 0.097 0.000 1.132 45 N CA 0.600 53.697 53.050 0.077 0.000 0.856 45 N CB 0.956 39.474 38.487 0.051 0.000 1.020 45 N HN 0.121 nan 8.380 nan 0.000 0.509 46 G N 0.312 109.195 108.800 0.140 0.000 2.157 46 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.248 46 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.248 46 G C 0.375 175.370 174.900 0.157 0.000 0.979 46 G CA 0.241 45.428 45.100 0.145 0.000 0.650 46 G HN 0.520 nan 8.290 nan 0.000 0.529 47 E N 0.095 120.413 120.200 0.197 0.000 2.403 47 E HA 0.343 4.692 4.350 -0.001 0.000 0.188 47 E C 2.034 178.798 176.600 0.272 0.000 1.056 47 E CA 0.228 56.744 56.400 0.193 0.000 0.892 47 E CB 0.230 30.025 29.700 0.157 0.000 1.049 47 E HN 0.427 nan 8.360 nan 0.000 0.465 48 G N 0.484 109.443 108.800 0.267 0.000 2.985 48 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.209 48 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.209 48 G C 1.380 176.197 174.900 -0.138 0.000 1.165 48 G CA 0.259 45.387 45.100 0.045 0.000 0.776 48 G HN 0.356 nan 8.290 nan 0.000 0.541 49 G N 1.103 109.882 108.800 -0.035 0.000 2.550 49 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.222 49 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.222 49 G C 1.476 176.319 174.900 -0.094 0.000 1.113 49 G CA 0.907 45.965 45.100 -0.069 0.000 0.748 49 G HN 0.415 nan 8.290 nan 0.000 0.585 50 E N -0.194 119.967 120.200 -0.065 0.000 2.478 50 E HA 0.160 4.509 4.350 -0.001 0.000 0.194 50 E C 1.127 177.666 176.600 -0.101 0.000 1.045 50 E CA -0.305 56.060 56.400 -0.058 0.000 0.868 50 E CB 0.016 29.713 29.700 -0.006 0.000 0.885 50 E HN 0.396 nan 8.360 nan 0.000 0.505 51 L N 2.353 123.460 121.223 -0.193 0.000 2.559 51 L HA -0.040 4.300 4.340 -0.001 0.000 0.282 51 L C 1.154 177.894 176.870 -0.217 0.000 1.232 51 L CA 0.253 54.937 54.840 -0.262 0.000 0.885 51 L CB 0.004 41.741 42.059 -0.537 0.000 1.131 51 L HN 0.034 nan 8.230 nan 0.000 0.498 52 T N 0.059 114.519 114.554 -0.157 0.000 2.849 52 T HA 0.176 4.526 4.350 -0.001 0.000 0.284 52 T C 0.932 175.549 174.700 -0.138 0.000 1.004 52 T CA -0.842 61.186 62.100 -0.120 0.000 1.021 52 T CB 1.208 70.032 68.868 -0.074 0.000 1.013 52 T HN 0.488 nan 8.240 nan 0.000 0.527 53 L N 1.400 122.560 121.223 -0.105 0.000 2.042 53 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 53 L C 2.598 179.420 176.870 -0.080 0.000 1.076 53 L CA 2.218 57.001 54.840 -0.094 0.000 0.749 53 L CB -1.533 40.487 42.059 -0.065 0.000 0.893 53 L HN 0.956 nan 8.230 nan 0.000 0.432 54 T N -0.626 113.890 114.554 -0.064 0.000 2.746 54 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 54 T C 1.815 176.484 174.700 -0.053 0.000 1.039 54 T CA 1.846 63.916 62.100 -0.049 0.000 1.142 54 T CB -0.216 68.630 68.868 -0.037 0.000 0.866 54 T HN 0.519 nan 8.240 nan 0.000 0.444 55 Q N 0.327 120.083 119.800 -0.073 0.000 2.119 55 Q HA 0.043 4.383 4.340 -0.001 0.000 0.201 55 Q C 2.418 178.347 176.000 -0.117 0.000 0.972 55 Q CA 0.975 56.729 55.803 -0.082 0.000 0.847 55 Q CB -0.365 28.305 28.738 -0.112 0.000 0.903 55 Q HN 0.468 nan 8.270 nan 0.000 0.433 56 L N -0.093 121.033 121.223 -0.162 0.000 2.046 56 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 56 L C 2.421 179.260 176.870 -0.052 0.000 1.077 56 L CA 1.136 55.877 54.840 -0.164 0.000 0.747 56 L CB -0.819 41.118 42.059 -0.204 0.000 0.896 56 L HN 0.344 nan 8.230 nan 0.000 0.432 57 G N 0.011 108.789 108.800 -0.038 0.000 2.442 57 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.219 57 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.219 57 G C 1.695 176.621 174.900 0.043 0.000 1.141 57 G CA 0.942 46.044 45.100 0.002 0.000 0.763 57 G HN 0.241 nan 8.290 nan 0.000 0.554 58 R N 0.469 120.987 120.500 0.030 0.000 2.092 58 R HA 0.134 4.474 4.340 -0.001 0.000 0.231 58 R C 2.394 178.772 176.300 0.129 0.000 1.119 58 R CA 1.056 57.203 56.100 0.079 0.000 0.970 58 R CB -0.576 29.755 30.300 0.052 0.000 0.864 58 R HN 0.417 nan 8.270 nan 0.000 0.440 59 I N 0.450 121.068 120.570 0.080 0.000 2.202 59 I HA -0.188 3.982 4.170 -0.001 0.000 0.242 59 I C 2.353 178.536 176.117 0.110 0.000 1.091 59 I CA 1.297 62.658 61.300 0.102 0.000 1.368 59 I CB -0.420 37.616 38.000 0.060 0.000 1.058 59 I HN 0.339 nan 8.210 nan 0.000 0.410 60 A N 0.166 123.046 122.820 0.100 0.000 1.877 60 A HA -0.317 4.003 4.320 -0.001 0.000 0.216 60 A C 2.175 179.813 177.584 0.089 0.000 1.186 60 A CA 2.214 54.304 52.037 0.089 0.000 0.620 60 A CB -1.041 18.006 19.000 0.078 0.000 0.822 60 A HN 0.549 nan 8.150 nan 0.000 0.443 61 H N 0.636 119.725 119.070 0.032 0.000 2.265 61 H HA -0.157 4.399 4.556 -0.001 0.000 0.295 61 H C 1.953 177.301 175.328 0.035 0.000 1.084 61 H CA 3.226 59.291 56.048 0.029 0.000 1.261 61 H CB -0.491 29.286 29.762 0.024 0.000 1.360 61 H HN 0.343 nan 8.280 nan 0.000 0.487 62 V N -0.811 119.064 119.914 -0.065 0.000 2.867 62 V HA -0.084 4.035 4.120 -0.001 0.000 0.260 62 V C 2.002 178.050 176.094 -0.076 0.000 1.099 62 V CA 1.749 63.985 62.300 -0.107 0.000 1.122 62 V CB -0.766 31.091 31.823 0.057 0.000 0.708 62 V HN 0.392 nan 8.190 nan 0.000 0.490 63 L N 1.203 122.406 121.223 -0.034 0.000 2.628 63 L HA 0.484 4.823 4.340 -0.001 0.000 0.229 63 L C 1.772 178.620 176.870 -0.037 0.000 1.137 63 L CA 0.502 55.334 54.840 -0.013 0.000 0.909 63 L CB -0.445 41.628 42.059 0.024 0.000 1.137 63 L HN 0.587 nan 8.230 nan 0.000 0.470 64 G N 0.726 109.474 108.800 -0.087 0.000 2.283 64 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.280 64 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.280 64 G C 0.212 175.097 174.900 -0.024 0.000 1.029 64 G CA 0.806 45.861 45.100 -0.075 0.000 0.840 64 G HN 0.370 nan 8.290 nan 0.000 0.505 65 T N -1.681 112.872 114.554 -0.002 0.000 2.618 65 T HA 0.762 5.111 4.350 -0.001 0.000 0.293 65 T C 0.409 175.131 174.700 0.037 0.000 1.093 65 T CA 0.819 62.930 62.100 0.018 0.000 1.061 65 T CB 1.161 70.039 68.868 0.016 0.000 1.498 65 T HN 1.312 nan 8.240 nan 0.000 0.494 66 S N -0.128 115.593 115.700 0.036 0.000 2.690 66 S HA 0.542 5.012 4.470 -0.001 0.000 0.291 66 S C 1.495 176.122 174.600 0.047 0.000 1.138 66 S CA -0.781 57.444 58.200 0.041 0.000 1.013 66 S CB 0.550 63.770 63.200 0.033 0.000 1.053 66 S HN 0.636 nan 8.310 nan 0.000 0.539 67 I N 1.244 121.839 120.570 0.042 0.000 2.226 67 I HA -0.071 4.099 4.170 -0.001 0.000 0.245 67 I C 2.725 178.872 176.117 0.051 0.000 1.100 67 I CA 1.538 62.865 61.300 0.045 0.000 1.374 67 I CB -1.054 36.955 38.000 0.015 0.000 1.057 67 I HN 0.938 nan 8.210 nan 0.000 0.413 68 G N 0.599 109.421 108.800 0.036 0.000 2.475 68 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 68 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 68 G C 1.762 176.685 174.900 0.039 0.000 1.125 68 G CA 0.840 45.960 45.100 0.034 0.000 0.755 68 G HN 0.516 nan 8.290 nan 0.000 0.565 69 A N -0.132 122.711 122.820 0.038 0.000 2.119 69 A HA 0.337 4.656 4.320 -0.001 0.000 0.217 69 A C 2.090 179.696 177.584 0.037 0.000 1.153 69 A CA 0.639 52.695 52.037 0.032 0.000 0.692 69 A CB -0.111 18.904 19.000 0.025 0.000 0.799 69 A HN 0.375 nan 8.150 nan 0.000 0.458 70 L N -0.072 121.191 121.223 0.067 0.000 2.693 70 L HA 0.135 4.474 4.340 -0.001 0.000 0.235 70 L C 0.476 177.443 176.870 0.162 0.000 1.127 70 L CA 0.357 55.253 54.840 0.093 0.000 0.914 70 L CB 0.188 42.346 42.059 0.165 0.000 1.193 70 L HN 0.394 nan 8.230 nan 0.000 0.502 71 T N -2.205 112.419 114.554 0.118 0.000 2.856 71 T HA 0.526 4.875 4.350 -0.001 0.000 0.283 71 T C -2.598 172.142 174.700 0.066 0.000 1.008 71 T CA -2.066 60.101 62.100 0.112 0.000 0.997 71 T CB 2.010 70.923 68.868 0.076 0.000 0.992 71 T HN -0.194 nan 8.240 nan 0.000 0.454 72 P HA 0.261 nan 4.420 nan 0.000 0.270 72 P C -2.157 175.160 177.300 0.030 0.000 1.223 72 P CA -0.895 62.229 63.100 0.040 0.000 0.785 72 P CB -0.489 31.236 31.700 0.041 0.000 0.923 73 P HA 0.082 nan 4.420 nan 0.000 0.274 73 P C 0.819 178.129 177.300 0.016 0.000 1.260 73 P CA -0.287 62.824 63.100 0.019 0.000 0.793 73 P CB 0.271 31.981 31.700 0.017 0.000 1.048 74 A N 0.374 123.202 122.820 0.014 0.000 1.958 74 A HA 0.139 4.458 4.320 -0.001 0.000 0.221 74 A C 1.205 178.795 177.584 0.010 0.000 1.178 74 A CA 2.064 54.108 52.037 0.011 0.000 0.642 74 A CB -1.502 17.503 19.000 0.009 0.000 0.816 74 A HN 1.087 nan 8.150 nan 0.000 0.453 75 G N -2.097 106.710 108.800 0.011 0.000 2.384 75 G HA2 0.115 4.074 3.960 -0.001 0.000 0.668 75 G HA3 0.115 4.074 3.960 -0.001 0.000 0.668 75 G C -0.967 173.939 174.900 0.009 0.000 1.280 75 G CA -0.082 45.024 45.100 0.010 0.000 0.992 75 G HN 0.701 nan 8.290 nan 0.000 0.512 76 N N 0.772 119.476 118.700 0.008 0.000 2.483 76 N HA 0.470 5.209 4.740 -0.001 0.000 0.267 76 N C -0.179 175.334 175.510 0.005 0.000 0.998 76 N CA 0.033 53.087 53.050 0.006 0.000 0.918 76 N CB 1.507 39.998 38.487 0.006 0.000 1.215 76 N HN 0.599 nan 8.380 nan 0.000 0.500 77 D N 2.705 123.107 120.400 0.004 0.000 2.424 77 D HA 0.155 4.794 4.640 -0.001 0.000 0.220 77 D C 0.339 176.640 176.300 0.001 0.000 1.150 77 D CA -0.037 53.964 54.000 0.003 0.000 0.831 77 D CB 0.105 40.907 40.800 0.003 0.000 0.981 77 D HN 0.298 nan 8.370 nan 0.000 0.500 78 L N 0.203 121.427 121.223 0.001 0.000 2.379 78 L HA 0.364 4.704 4.340 -0.001 0.000 0.269 78 L C 0.006 176.875 176.870 -0.001 0.000 1.084 78 L CA -0.843 53.997 54.840 -0.001 0.000 0.802 78 L CB 1.076 43.135 42.059 -0.001 0.000 1.175 78 L HN -0.135 nan 8.230 nan 0.000 0.448 79 D N 2.017 122.415 120.400 -0.003 0.000 2.467 79 D HA 0.109 4.749 4.640 -0.001 0.000 0.220 79 D C -0.402 175.895 176.300 -0.004 0.000 1.103 79 D CA -0.227 53.771 54.000 -0.003 0.000 0.886 79 D CB 0.289 41.086 40.800 -0.003 0.000 1.025 79 D HN 0.433 nan 8.370 nan 0.000 0.514 80 D N 3.195 123.593 120.400 -0.003 0.000 2.751 80 D HA -0.171 4.469 4.640 -0.001 0.000 0.233 80 D C 1.081 177.377 176.300 -0.006 0.000 1.149 80 D CA 1.524 55.521 54.000 -0.004 0.000 0.682 80 D CB -1.250 39.547 40.800 -0.005 0.000 1.068 80 D HN 0.806 nan 8.370 nan 0.000 0.429 81 G N -2.896 105.901 108.800 -0.005 0.000 2.176 81 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.232 81 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.232 81 G C 0.202 175.097 174.900 -0.009 0.000 0.986 81 G CA 0.116 45.212 45.100 -0.007 0.000 0.643 81 G HN 0.646 nan 8.290 nan 0.000 0.522 82 V N 0.804 120.713 119.914 -0.008 0.000 2.962 82 V HA 0.863 4.982 4.120 -0.001 0.000 0.313 82 V C -0.295 175.794 176.094 -0.008 0.000 1.099 82 V CA -0.594 61.700 62.300 -0.010 0.000 0.971 82 V CB 2.376 34.192 31.823 -0.012 0.000 1.028 82 V HN 0.563 nan 8.190 nan 0.000 0.430 83 I N 3.315 123.880 120.570 -0.008 0.000 2.607 83 I HA 0.617 4.786 4.170 -0.001 0.000 0.290 83 I C -1.502 174.610 176.117 -0.008 0.000 1.129 83 I CA -0.361 60.936 61.300 -0.006 0.000 1.042 83 I CB 1.660 39.658 38.000 -0.004 0.000 1.242 83 I HN 0.569 nan 8.210 nan 0.000 0.421 84 I N 6.038 126.604 120.570 -0.007 0.000 2.797 84 I HA 0.483 4.653 4.170 -0.001 0.000 0.307 84 I C -0.835 175.280 176.117 -0.005 0.000 1.033 84 I CA -0.660 60.636 61.300 -0.007 0.000 1.071 84 I CB 2.049 40.044 38.000 -0.008 0.000 1.255 84 I HN 0.526 nan 8.210 nan 0.000 0.445 85 Q N 4.514 124.311 119.800 -0.004 0.000 2.263 85 Q HA 0.406 4.746 4.340 -0.001 0.000 0.266 85 Q C -1.509 174.490 176.000 -0.001 0.000 1.002 85 Q CA -0.843 54.959 55.803 -0.001 0.000 0.790 85 Q CB 1.884 30.622 28.738 0.001 0.000 1.272 85 Q HN 0.482 nan 8.270 nan 0.000 0.435 86 M N 4.311 123.911 119.600 -0.000 0.000 2.228 86 M HA 0.207 4.686 4.480 -0.001 0.000 0.326 86 M C -1.501 174.800 176.300 0.002 0.000 1.122 86 M CA -2.213 53.087 55.300 -0.000 0.000 1.161 86 M CB 0.022 32.622 32.600 0.000 0.000 1.437 86 M HN 0.532 nan 8.290 nan 0.000 0.465 87 P HA -0.147 nan 4.420 nan 0.000 0.221 87 P C 0.183 177.486 177.300 0.006 0.000 1.145 87 P CA 1.570 64.672 63.100 0.004 0.000 0.795 87 P CB 0.188 31.889 31.700 0.003 0.000 0.775 88 D N -0.056 120.347 120.400 0.005 0.000 2.305 88 D HA -0.073 4.566 4.640 -0.001 0.000 0.206 88 D C 1.394 177.698 176.300 0.008 0.000 0.974 88 D CA 0.444 54.448 54.000 0.006 0.000 0.871 88 D CB -0.263 40.540 40.800 0.005 0.000 0.947 88 D HN 0.449 nan 8.370 nan 0.000 0.516 89 E N 1.518 121.722 120.200 0.007 0.000 2.321 89 E HA 0.006 4.355 4.350 -0.001 0.000 0.189 89 E C 0.395 177.001 176.600 0.010 0.000 1.125 89 E CA -0.154 56.250 56.400 0.008 0.000 1.005 89 E CB -0.153 29.550 29.700 0.005 0.000 1.140 89 E HN 0.285 nan 8.360 nan 0.000 0.457 102 Y N 0.416 120.644 120.300 -0.119 0.000 2.506 102 Y HA 0.447 4.997 4.550 -0.001 0.000 0.287 102 Y C 0.174 176.010 175.900 -0.106 0.000 1.147 102 Y CA 0.872 58.847 58.100 -0.209 0.000 1.241 102 Y CB 0.829 39.022 38.460 -0.445 0.000 1.279 102 Y HN 0.614 nan 8.280 nan 0.000 0.527 103 Y N -1.414 118.842 120.300 -0.074 0.000 2.665 103 Y HA 0.618 5.168 4.550 -0.001 0.000 0.336 103 Y C -1.081 174.607 175.900 -0.352 0.000 1.085 103 Y CA -1.663 56.247 58.100 -0.316 0.000 1.096 103 Y CB 2.112 40.228 38.460 -0.574 0.000 1.301 103 Y HN -0.544 nan 8.280 nan 0.000 0.493 104 V N 1.540 121.319 119.914 -0.225 0.000 2.462 104 V HA 0.238 4.358 4.120 -0.001 0.000 0.288 104 V C -1.537 174.430 176.094 -0.211 0.000 1.020 104 V CA -1.019 61.181 62.300 -0.166 0.000 0.857 104 V CB 0.854 32.635 31.823 -0.070 0.000 1.013 104 V HN 0.540 nan 8.190 nan 0.000 0.431 105 Y N 2.950 123.289 120.300 0.064 0.000 2.350 105 Y HA 0.409 4.958 4.550 -0.001 0.000 0.340 105 Y C 0.654 176.563 175.900 0.015 0.000 1.006 105 Y CA -0.356 57.762 58.100 0.031 0.000 1.166 105 Y CB 0.803 39.292 38.460 0.049 0.000 1.168 105 Y HN 0.600 nan 8.280 nan 0.000 0.502 106 N N 2.678 121.463 118.700 0.142 0.000 2.699 106 N HA 0.266 5.006 4.740 -0.001 0.000 0.232 106 N C -1.351 174.205 175.510 0.077 0.000 1.027 106 N CA -0.368 52.731 53.050 0.082 0.000 0.920 106 N CB 0.445 38.955 38.487 0.039 0.000 1.148 106 N HN 0.497 nan 8.380 nan 0.000 0.509 107 C N 2.217 121.562 119.300 0.075 0.000 2.633 107 C HA 0.157 4.617 4.460 -0.001 0.000 0.415 107 C C 0.773 175.780 174.990 0.029 0.000 1.393 107 C CA -0.590 58.455 59.018 0.045 0.000 1.700 107 C CB -1.368 26.389 27.740 0.028 0.000 2.541 107 C HN 0.501 nan 8.230 nan 0.000 0.603 108 L N 3.205 124.441 121.223 0.023 0.000 2.440 108 L HA 0.496 4.836 4.340 -0.001 0.000 0.262 108 L C 0.657 177.533 176.870 0.010 0.000 1.072 108 L CA -0.253 54.596 54.840 0.016 0.000 0.798 108 L CB 0.280 42.349 42.059 0.016 0.000 1.307 108 L HN 0.518 nan 8.230 nan 0.000 0.475 109 V N 1.847 121.764 119.914 0.006 0.000 2.790 109 V HA -0.057 4.063 4.120 -0.001 0.000 0.304 109 V C 0.409 176.505 176.094 0.003 0.000 1.142 109 V CA 0.754 63.056 62.300 0.002 0.000 1.282 109 V CB 0.113 31.935 31.823 -0.002 0.000 0.877 109 V HN 0.725 nan 8.190 nan 0.000 0.504 110 R N 2.869 123.370 120.500 0.003 0.000 2.888 110 R HA 0.736 5.075 4.340 -0.001 0.000 0.264 110 R C -1.024 175.278 176.300 0.003 0.000 1.045 110 R CA -0.343 55.759 56.100 0.003 0.000 0.962 110 R CB 2.341 32.641 30.300 0.001 0.000 1.210 110 R HN 0.789 nan 8.270 nan 0.000 0.479 111 T N -0.216 114.341 114.554 0.005 0.000 2.942 111 T HA 0.238 4.587 4.350 -0.001 0.000 0.327 111 T C -0.185 174.520 174.700 0.007 0.000 1.360 111 T CA -0.659 61.444 62.100 0.005 0.000 1.055 111 T CB 1.560 70.431 68.868 0.005 0.000 1.261 111 T HN 0.586 nan 8.240 nan 0.000 0.485 112 K N 1.531 121.935 120.400 0.006 0.000 2.365 112 K HA 0.097 4.417 4.320 -0.001 0.000 0.199 112 K C 1.697 178.303 176.600 0.010 0.000 1.045 112 K CA 0.300 56.591 56.287 0.008 0.000 0.962 112 K CB 0.141 32.645 32.500 0.006 0.000 0.759 112 K HN 0.310 nan 8.250 nan 0.000 0.469 113 R N 0.189 120.694 120.500 0.010 0.000 2.313 113 R HA 0.078 4.417 4.340 -0.001 0.000 0.199 113 R C 0.288 176.597 176.300 0.016 0.000 0.958 113 R CA 0.266 56.373 56.100 0.011 0.000 1.047 113 R CB 0.441 30.745 30.300 0.008 0.000 0.955 113 R HN 0.026 nan 8.270 nan 0.000 0.481 114 A N 0.558 123.390 122.820 0.019 0.000 3.200 114 A HA 0.362 4.682 4.320 -0.001 0.000 0.274 114 A C -2.243 175.358 177.584 0.028 0.000 1.220 114 A CA -0.838 51.216 52.037 0.029 0.000 0.904 114 A CB 0.850 19.870 19.000 0.034 0.000 1.415 114 A HN -0.114 nan 8.150 nan 0.000 0.630 115 P HA -0.227 nan 4.420 nan 0.000 0.216 115 P C 1.828 179.137 177.300 0.017 0.000 1.150 115 P CA 2.274 65.383 63.100 0.015 0.000 0.843 115 P CB 0.183 31.890 31.700 0.011 0.000 0.787 116 S N -1.254 114.462 115.700 0.027 0.000 2.474 116 S HA -0.086 4.384 4.470 -0.001 0.000 0.235 116 S C 0.881 175.515 174.600 0.057 0.000 0.997 116 S CA 0.069 58.286 58.200 0.029 0.000 0.949 116 S CB -1.283 61.935 63.200 0.030 0.000 0.766 116 S HN 0.033 nan 8.310 nan 0.000 0.517 117 L N 2.839 124.105 121.223 0.071 0.000 2.456 117 L HA 0.399 4.738 4.340 -0.001 0.000 0.277 117 L C -0.933 175.966 176.870 0.048 0.000 1.124 117 L CA 0.164 55.056 54.840 0.086 0.000 0.880 117 L CB 0.626 42.725 42.059 0.065 0.000 1.192 117 L HN 0.112 nan 8.230 nan 0.000 0.463 118 V N 8.015 127.960 119.914 0.051 0.000 2.380 118 V HA 0.368 4.488 4.120 -0.001 0.000 0.268 118 V C -2.220 173.891 176.094 0.028 0.000 1.008 118 V CA -0.971 61.337 62.300 0.013 0.000 0.823 118 V CB 1.124 32.926 31.823 -0.034 0.000 1.053 118 V HN 0.695 nan 8.190 nan 0.000 0.446 119 P HA 0.620 nan 4.420 nan 0.000 0.284 119 P C -1.074 176.247 177.300 0.034 0.000 1.253 119 P CA -0.281 62.846 63.100 0.045 0.000 0.800 119 P CB 2.223 33.946 31.700 0.038 0.000 0.961 120 L N 1.366 122.615 121.223 0.043 0.000 2.479 120 L HA 0.555 4.894 4.340 -0.001 0.000 0.255 120 L C -0.633 176.259 176.870 0.036 0.000 1.026 120 L CA -1.325 53.546 54.840 0.052 0.000 0.842 120 L CB 2.218 44.332 42.059 0.091 0.000 1.444 120 L HN 0.003 nan 8.230 nan 0.000 0.409 121 V N 2.091 122.025 119.914 0.034 0.000 2.350 121 V HA 0.409 4.529 4.120 -0.001 0.000 0.285 121 V C -0.335 175.744 176.094 -0.024 0.000 1.014 121 V CA -0.533 61.766 62.300 -0.001 0.000 0.831 121 V CB 1.851 33.677 31.823 0.004 0.000 1.000 121 V HN 0.411 nan 8.190 nan 0.000 0.433 122 V N 4.028 123.882 119.914 -0.100 0.000 2.427 122 V HA 0.454 4.574 4.120 -0.001 0.000 0.286 122 V C -0.181 175.765 176.094 -0.246 0.000 1.034 122 V CA -0.705 61.471 62.300 -0.207 0.000 0.893 122 V CB 1.891 33.498 31.823 -0.361 0.000 0.982 122 V HN 0.727 nan 8.190 nan 0.000 0.452 123 D N 3.040 123.303 120.400 -0.228 0.000 2.280 123 D HA 0.348 4.987 4.640 -0.001 0.000 0.236 123 D C -0.598 175.593 176.300 -0.182 0.000 1.082 123 D CA -0.076 53.822 54.000 -0.170 0.000 0.834 123 D CB 2.249 42.986 40.800 -0.105 0.000 1.100 123 D HN 0.297 nan 8.370 nan 0.000 0.486 124 V N 4.914 124.726 119.914 -0.170 0.000 2.320 124 V HA 0.074 4.193 4.120 -0.001 0.000 0.265 124 V C 1.503 177.540 176.094 -0.095 0.000 1.048 124 V CA -0.417 61.811 62.300 -0.120 0.000 0.865 124 V CB 0.605 32.353 31.823 -0.125 0.000 1.043 124 V HN 0.401 nan 8.190 nan 0.000 0.474 125 L N 2.181 123.351 121.223 -0.088 0.000 2.395 125 L HA 0.209 4.549 4.340 -0.001 0.000 0.218 125 L C 1.241 178.066 176.870 -0.074 0.000 1.130 125 L CA 0.799 55.597 54.840 -0.071 0.000 0.826 125 L CB -0.546 41.484 42.059 -0.049 0.000 0.941 125 L HN 0.601 nan 8.230 nan 0.000 0.451 126 T N 0.579 115.058 114.554 -0.124 0.000 2.928 126 T HA 0.380 4.730 4.350 -0.001 0.000 0.284 126 T C -0.268 174.402 174.700 -0.051 0.000 1.008 126 T CA -0.400 61.651 62.100 -0.082 0.000 1.057 126 T CB 1.050 69.865 68.868 -0.089 0.000 1.018 126 T HN 0.475 nan 8.240 nan 0.000 0.493 127 D N 2.253 122.641 120.400 -0.020 0.000 2.865 127 D HA 0.120 4.760 4.640 -0.001 0.000 0.347 127 D C -0.457 175.834 176.300 -0.014 0.000 1.498 127 D CA -0.475 53.518 54.000 -0.012 0.000 0.787 127 D CB -0.407 40.385 40.800 -0.014 0.000 1.190 127 D HN 0.327 nan 8.370 nan 0.000 0.445 128 N N 1.471 120.170 118.700 -0.001 0.000 2.716 128 N HA 0.244 4.984 4.740 -0.001 0.000 0.253 128 N C -2.082 173.426 175.510 -0.002 0.000 1.170 128 N CA -1.519 51.525 53.050 -0.011 0.000 0.807 128 N CB 2.197 40.688 38.487 0.007 0.000 1.183 128 N HN -0.188 nan 8.380 nan 0.000 0.524 129 P HA -0.142 nan 4.420 nan 0.000 0.218 129 P C 0.300 177.611 177.300 0.019 0.000 1.154 129 P CA 1.370 64.417 63.100 -0.088 0.000 0.872 129 P CB 0.404 31.797 31.700 -0.511 0.000 0.790 130 D N -1.638 118.760 120.400 -0.004 0.000 2.371 130 D HA -0.064 4.575 4.640 -0.001 0.000 0.221 130 D C 0.529 176.861 176.300 0.054 0.000 0.986 130 D CA 0.944 54.963 54.000 0.031 0.000 0.899 130 D CB -0.573 40.231 40.800 0.007 0.000 0.902 130 D HN 0.219 nan 8.370 nan 0.000 0.530 131 D N -0.375 120.066 120.400 0.069 0.000 2.424 131 D HA 0.240 4.879 4.640 -0.001 0.000 0.220 131 D C 0.086 176.470 176.300 0.141 0.000 1.150 131 D CA -0.126 53.925 54.000 0.084 0.000 0.831 131 D CB 0.240 41.086 40.800 0.076 0.000 0.981 131 D HN 0.019 nan 8.370 nan 0.000 0.500 132 A N 0.657 123.578 122.820 0.168 0.000 2.425 132 A HA 0.553 4.873 4.320 -0.001 0.000 0.249 132 A C 0.568 178.205 177.584 0.090 0.000 1.084 132 A CA -0.244 51.923 52.037 0.218 0.000 0.781 132 A CB 0.156 19.279 19.000 0.204 0.000 1.019 132 A HN 0.137 nan 8.150 nan 0.000 0.490 133 K N 2.673 122.963 120.400 -0.183 0.000 2.507 133 K HA 0.596 4.916 4.320 -0.001 0.000 0.253 133 K C -0.748 175.754 176.600 -0.164 0.000 0.969 133 K CA -0.597 55.552 56.287 -0.229 0.000 0.908 133 K CB 0.319 32.515 32.500 -0.507 0.000 1.127 133 K HN 0.520 nan 8.250 nan 0.000 0.437 134 F N 1.767 121.620 119.950 -0.161 0.000 2.545 134 F HA 0.201 4.728 4.527 -0.001 0.000 0.348 134 F C 1.347 177.064 175.800 -0.139 0.000 1.163 134 F CA 0.130 58.058 58.000 -0.120 0.000 1.331 134 F CB 0.771 39.728 39.000 -0.072 0.000 1.138 134 F HN 0.812 nan 8.300 nan 0.000 0.602 135 N N -0.267 118.444 118.700 0.019 0.000 2.476 135 N HA 0.437 5.176 4.740 -0.001 0.000 0.276 135 N C 0.149 175.685 175.510 0.045 0.000 1.204 135 N CA -0.145 52.898 53.050 -0.011 0.000 0.974 135 N CB 0.252 38.698 38.487 -0.068 0.000 1.204 135 N HN 0.603 nan 8.380 nan 0.000 0.543 136 S N -1.238 114.488 115.700 0.044 0.000 2.650 136 S HA 0.441 4.910 4.470 -0.001 0.000 0.219 136 S C 0.926 175.568 174.600 0.070 0.000 0.960 136 S CA 0.078 58.312 58.200 0.057 0.000 0.925 136 S CB -1.466 61.763 63.200 0.047 0.000 0.775 136 S HN 1.340 nan 8.310 nan 0.000 0.525 137 G N 0.774 109.597 108.800 0.040 0.000 2.719 137 G HA2 0.323 4.283 3.960 -0.001 0.000 0.686 137 G HA3 0.323 4.283 3.960 -0.001 0.000 0.686 137 G C -0.840 174.077 174.900 0.027 0.000 1.201 137 G CA -0.269 44.836 45.100 0.008 0.000 0.768 137 G HN 1.574 nan 8.290 nan 0.000 0.629 138 H N -0.857 118.246 119.070 0.055 0.000 2.961 138 H HA 0.912 5.468 4.556 -0.001 0.000 0.371 138 H C 0.314 175.491 175.328 -0.252 0.000 1.190 138 H CA -0.342 55.683 56.048 -0.039 0.000 1.138 138 H CB 0.929 30.694 29.762 0.005 0.000 1.816 138 H HN 1.665 nan 8.280 nan 0.000 0.551 139 A N 1.241 123.998 122.820 -0.105 0.000 2.483 139 A HA 0.543 4.863 4.320 -0.001 0.000 0.238 139 A C 1.072 178.582 177.584 -0.123 0.000 1.070 139 A CA 0.702 52.545 52.037 -0.323 0.000 0.770 139 A CB -1.133 17.804 19.000 -0.104 0.000 1.008 139 A HN 1.937 nan 8.150 nan 0.000 0.497 140 G N 1.613 110.294 108.800 -0.200 0.000 2.692 140 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.686 140 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.686 140 G C -0.629 174.133 174.900 -0.229 0.000 1.243 140 G CA -0.378 44.614 45.100 -0.181 0.000 0.782 140 G HN 1.013 nan 8.290 nan 0.000 0.625 141 N N 0.343 118.775 118.700 -0.447 0.000 2.445 141 N HA 0.557 5.296 4.740 -0.001 0.000 0.264 141 N C 0.062 175.374 175.510 -0.330 0.000 1.227 141 N CA 0.046 52.774 53.050 -0.536 0.000 0.963 141 N CB 1.523 39.618 38.487 -0.652 0.000 1.188 141 N HN 0.830 nan 8.380 nan 0.000 0.491 142 E N 0.470 120.546 120.200 -0.207 0.000 2.281 142 E HA 0.211 4.561 4.350 -0.001 0.000 0.266 142 E C -1.631 175.096 176.600 0.212 0.000 0.893 142 E CA -0.470 56.000 56.400 0.117 0.000 0.798 142 E CB 0.922 30.664 29.700 0.069 0.000 1.245 142 E HN 0.366 nan 8.360 nan 0.000 0.410 143 F N 5.201 125.330 119.950 0.299 0.000 2.385 143 F HA 0.602 5.129 4.527 -0.001 0.000 0.336 143 F C -1.656 174.204 175.800 0.101 0.000 1.100 143 F CA -0.289 57.841 58.000 0.217 0.000 1.116 143 F CB 0.584 39.672 39.000 0.146 0.000 1.166 143 F HN 0.392 nan 8.300 nan 0.000 0.511 144 L N 5.955 126.647 121.223 -0.885 0.000 2.376 144 L HA 0.584 4.923 4.340 -0.001 0.000 0.258 144 L C -1.608 174.753 176.870 -0.848 0.000 1.013 144 L CA -0.679 53.733 54.840 -0.713 0.000 0.822 144 L CB 2.120 43.929 42.059 -0.417 0.000 1.388 144 L HN 0.657 nan 8.230 nan 0.000 0.413 145 F N 0.934 120.517 119.950 -0.612 0.000 2.588 145 F HA 0.595 5.122 4.527 -0.001 0.000 0.318 145 F C -0.949 174.706 175.800 -0.242 0.000 1.155 145 F CA -0.829 56.946 58.000 -0.376 0.000 0.967 145 F CB 1.419 40.288 39.000 -0.218 0.000 1.236 145 F HN 0.085 nan 8.300 nan 0.000 0.455 146 V N 8.039 127.527 119.914 -0.709 0.000 2.397 146 V HA 0.002 4.121 4.120 -0.001 0.000 0.262 146 V C 0.881 176.590 176.094 -0.641 0.000 1.047 146 V CA 0.056 62.031 62.300 -0.541 0.000 1.003 146 V CB 0.543 32.118 31.823 -0.413 0.000 1.037 146 V HN 0.882 nan 8.190 nan 0.000 0.480 147 L N 4.753 125.804 121.223 -0.287 0.000 2.131 147 L HA 0.302 4.642 4.340 -0.001 0.000 0.206 147 L C 1.083 177.892 176.870 -0.101 0.000 1.087 147 L CA 1.980 56.765 54.840 -0.093 0.000 0.767 147 L CB -0.125 41.952 42.059 0.029 0.000 0.917 147 L HN 0.859 nan 8.230 nan 0.000 0.441 148 E N -1.925 118.201 120.200 -0.122 0.000 2.363 148 E HA 0.545 4.895 4.350 -0.001 0.000 0.281 148 E C 0.126 176.670 176.600 -0.094 0.000 0.953 148 E CA -0.285 56.062 56.400 -0.089 0.000 0.778 148 E CB 0.361 30.028 29.700 -0.055 0.000 1.220 148 E HN 0.700 nan 8.360 nan 0.000 0.431 149 G N 0.341 109.097 108.800 -0.074 0.000 2.693 149 G HA2 0.035 3.995 3.960 -0.001 0.000 0.226 149 G HA3 0.035 3.995 3.960 -0.001 0.000 0.226 149 G C 0.091 174.952 174.900 -0.064 0.000 1.354 149 G CA 0.146 45.210 45.100 -0.060 0.000 0.873 149 G HN 1.254 nan 8.290 nan 0.000 0.562 150 E N -0.853 119.324 120.200 -0.038 0.000 2.212 150 E HA 0.659 5.009 4.350 -0.001 0.000 0.268 150 E C -0.301 176.301 176.600 0.005 0.000 0.902 150 E CA -1.062 55.326 56.400 -0.020 0.000 0.779 150 E CB 1.013 30.717 29.700 0.006 0.000 1.172 150 E HN 0.477 nan 8.360 nan 0.000 0.409 151 I N 3.233 123.816 120.570 0.022 0.000 2.509 151 I HA 0.192 4.362 4.170 -0.001 0.000 0.293 151 I C -0.837 175.378 176.117 0.163 0.000 1.020 151 I CA -0.721 60.631 61.300 0.085 0.000 1.088 151 I CB 1.623 39.650 38.000 0.044 0.000 1.267 151 I HN 0.712 nan 8.210 nan 0.000 0.430 152 H N 6.780 125.925 119.070 0.125 0.000 2.661 152 H HA 0.413 4.968 4.556 -0.001 0.000 0.290 152 H C -0.462 174.958 175.328 0.153 0.000 1.082 152 H CA -0.343 55.776 56.048 0.119 0.000 1.234 152 H CB 0.985 30.796 29.762 0.082 0.000 1.387 152 H HN 0.555 nan 8.280 nan 0.000 0.476 153 M N 4.834 124.424 119.600 -0.015 0.000 2.277 153 M HA 0.375 4.855 4.480 -0.001 0.000 0.350 153 M C -1.305 174.958 176.300 -0.062 0.000 1.180 153 M CA -0.283 55.003 55.300 -0.024 0.000 1.103 153 M CB 0.488 33.192 32.600 0.173 0.000 1.577 153 M HN 0.510 nan 8.290 nan 0.000 0.459 154 K N 4.499 124.797 120.400 -0.171 0.000 2.422 154 K HA 0.643 4.963 4.320 -0.001 0.000 0.251 154 K C -1.886 174.733 176.600 0.031 0.000 0.933 154 K CA -0.587 55.656 56.287 -0.075 0.000 0.798 154 K CB 2.259 34.671 32.500 -0.147 0.000 1.238 154 K HN 0.841 nan 8.250 nan 0.000 0.428 155 W N 0.201 121.522 121.300 0.035 0.000 3.005 155 W HA 0.641 5.301 4.660 -0.001 0.000 0.343 155 W C -0.104 176.568 176.519 0.255 0.000 1.243 155 W CA -0.139 57.296 57.345 0.150 0.000 1.186 155 W CB 0.103 29.563 29.460 0.001 0.000 1.453 155 W HN 0.879 nan 8.180 nan 0.000 0.575 156 G N 1.151 110.214 108.800 0.438 0.000 2.503 156 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.235 156 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.235 156 G C -1.028 173.927 174.900 0.091 0.000 1.179 156 G CA 0.241 45.460 45.100 0.198 0.000 0.944 156 G HN 1.032 nan 8.290 nan 0.000 0.580 157 D N 1.379 121.751 120.400 -0.046 0.000 2.317 157 D HA 0.457 5.097 4.640 -0.001 0.000 0.252 157 D C 1.851 177.935 176.300 -0.360 0.000 1.174 157 D CA 0.364 54.272 54.000 -0.153 0.000 0.866 157 D CB 0.964 41.693 40.800 -0.118 0.000 1.127 157 D HN 0.661 nan 8.370 nan 0.000 0.467 158 K N 2.430 122.439 120.400 -0.651 0.000 2.281 158 K HA -0.193 4.127 4.320 -0.001 0.000 0.203 158 K C 0.772 177.039 176.600 -0.555 0.000 1.046 158 K CA 1.181 56.772 56.287 -1.160 0.000 0.938 158 K CB 0.076 31.911 32.500 -1.108 0.000 0.737 158 K HN 0.295 nan 8.250 nan 0.000 0.458 159 E N 0.975 120.980 120.200 -0.325 0.000 2.230 159 E HA 0.021 4.371 4.350 -0.001 0.000 0.192 159 E C 0.231 176.741 176.600 -0.150 0.000 0.987 159 E CA 0.569 56.853 56.400 -0.194 0.000 0.841 159 E CB 0.246 29.862 29.700 -0.140 0.000 0.783 159 E HN 0.394 nan 8.360 nan 0.000 0.481 160 N N 0.442 119.046 118.700 -0.160 0.000 2.732 160 N HA 0.112 4.851 4.740 -0.001 0.000 0.235 160 N C -2.922 172.505 175.510 -0.138 0.000 1.466 160 N CA -1.034 51.945 53.050 -0.119 0.000 0.751 160 N CB 0.965 39.395 38.487 -0.094 0.000 1.317 160 N HN -0.077 nan 8.380 nan 0.000 0.525 161 P HA 0.303 nan 4.420 nan 0.000 0.282 161 P C -0.805 176.334 177.300 -0.268 0.000 1.259 161 P CA -0.468 62.550 63.100 -0.135 0.000 0.826 161 P CB 1.549 33.319 31.700 0.116 0.000 1.064 162 K N 1.598 121.641 120.400 -0.595 0.000 2.154 162 K HA 0.393 4.713 4.320 -0.001 0.000 0.264 162 K C 0.322 176.408 176.600 -0.857 0.000 1.008 162 K CA -0.213 55.530 56.287 -0.907 0.000 0.937 162 K CB 1.060 32.513 32.500 -1.744 0.000 1.002 162 K HN 0.525 nan 8.250 nan 0.000 0.469 163 E N -0.480 119.376 120.200 -0.574 0.000 2.429 163 E HA 0.701 5.051 4.350 -0.001 0.000 0.276 163 E C -1.464 175.066 176.600 -0.117 0.000 0.953 163 E CA -1.100 55.124 56.400 -0.292 0.000 0.787 163 E CB 2.432 32.025 29.700 -0.178 0.000 1.307 163 E HN 0.627 nan 8.360 nan 0.000 0.458 164 A N 1.587 124.359 122.820 -0.079 0.000 2.577 164 A HA 0.474 4.793 4.320 -0.001 0.000 0.297 164 A C -1.897 175.638 177.584 -0.082 0.000 1.060 164 A CA -0.680 51.369 52.037 0.020 0.000 0.697 164 A CB 1.129 20.272 19.000 0.239 0.000 1.281 164 A HN 0.367 nan 8.150 nan 0.000 0.402 165 L N 2.431 123.646 121.223 -0.013 0.000 2.257 165 L HA 0.482 4.821 4.340 -0.001 0.000 0.290 165 L C -0.784 176.105 176.870 0.032 0.000 1.044 165 L CA 0.051 54.907 54.840 0.028 0.000 0.810 165 L CB 0.472 42.571 42.059 0.066 0.000 1.193 165 L HN 0.638 nan 8.230 nan 0.000 0.425 166 L N 6.900 128.141 121.223 0.030 0.000 2.319 166 L HA 0.536 4.875 4.340 -0.001 0.000 0.281 166 L C -2.202 174.648 176.870 -0.034 0.000 1.005 166 L CA -1.562 53.276 54.840 -0.003 0.000 0.828 166 L CB 2.084 44.139 42.059 -0.007 0.000 1.227 166 L HN 0.374 nan 8.230 nan 0.000 0.415 167 P HA 0.195 nan 4.420 nan 0.000 0.283 167 P C -0.434 176.788 177.300 -0.130 0.000 1.278 167 P CA -0.479 62.581 63.100 -0.066 0.000 0.834 167 P CB 0.957 32.633 31.700 -0.040 0.000 1.150 168 T N 0.647 115.120 114.554 -0.135 0.000 2.905 168 T HA 0.269 4.619 4.350 -0.001 0.000 0.299 168 T C 1.400 175.957 174.700 -0.238 0.000 1.024 168 T CA 1.979 63.958 62.100 -0.202 0.000 1.151 168 T CB -0.726 68.064 68.868 -0.129 0.000 0.987 168 T HN 0.846 nan 8.240 nan 0.000 0.535 169 G N 1.848 110.366 108.800 -0.469 0.000 2.234 169 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.235 169 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.235 169 G C 0.320 175.015 174.900 -0.341 0.000 0.997 169 G CA -0.049 44.814 45.100 -0.395 0.000 0.623 169 G HN 1.194 nan 8.290 nan 0.000 0.514 170 A N 0.424 123.051 122.820 -0.322 0.000 2.462 170 A HA 0.687 5.007 4.320 -0.001 0.000 0.243 170 A C 0.773 178.247 177.584 -0.184 0.000 1.076 170 A CA 1.183 53.116 52.037 -0.173 0.000 0.773 170 A CB 0.378 nan 19.000 nan 0.000 1.010 170 A HN 1.986 nan 8.150 nan 0.000 0.493 171 S N 2.673 118.366 115.700 -0.012 0.000 2.542 171 S HA 0.854 5.324 4.470 -0.001 0.000 0.293 171 S C -0.405 174.182 174.600 -0.021 0.000 1.089 171 S CA -0.755 57.448 58.200 0.006 0.000 0.961 171 S CB 1.545 64.915 63.200 0.284 0.000 1.062 171 S HN 1.028 nan 8.310 nan 0.000 0.483 172 M N 1.095 120.623 119.600 -0.121 0.000 2.618 172 M HA 0.702 5.181 4.480 -0.001 0.000 0.281 172 M C -1.985 174.353 176.300 0.063 0.000 1.267 172 M CA -0.796 54.485 55.300 -0.033 0.000 0.845 172 M CB 1.279 33.824 32.600 -0.091 0.000 1.732 172 M HN 0.789 nan 8.290 nan 0.000 0.461 173 F N 1.923 121.839 119.950 -0.057 0.000 2.536 173 F HA 0.677 5.203 4.527 -0.001 0.000 0.322 173 F C -1.672 174.057 175.800 -0.120 0.000 1.144 173 F CA -0.871 57.137 58.000 0.012 0.000 0.924 173 F CB 1.562 40.623 39.000 0.102 0.000 1.181 173 F HN 0.615 nan 8.300 nan 0.000 0.438 174 V N 5.618 125.032 119.914 -0.834 0.000 2.409 174 V HA 0.492 4.611 4.120 -0.001 0.000 0.291 174 V C -0.313 175.173 176.094 -1.014 0.000 1.020 174 V CA -0.374 61.449 62.300 -0.794 0.000 0.848 174 V CB 1.357 32.764 31.823 -0.693 0.000 0.990 174 V HN 0.952 nan 8.190 nan 0.000 0.430 175 E N 4.132 123.905 120.200 -0.710 0.000 2.418 175 E HA 0.358 4.708 4.350 -0.001 0.000 0.261 175 E C 0.602 177.036 176.600 -0.278 0.000 1.070 175 E CA 0.599 56.761 56.400 -0.397 0.000 0.931 175 E CB 0.719 30.420 29.700 0.002 0.000 0.954 175 E HN 1.112 nan 8.360 nan 0.000 0.439 176 E N 2.243 122.329 120.200 -0.189 0.000 2.568 176 E HA -0.082 4.268 4.350 -0.001 0.000 0.262 176 E C 0.123 176.672 176.600 -0.085 0.000 0.961 176 E CA 1.028 57.303 56.400 -0.208 0.000 0.945 176 E CB -0.539 29.066 29.700 -0.159 0.000 0.924 176 E HN 0.890 nan 8.360 nan 0.000 0.467 177 H N -1.680 117.352 119.070 -0.062 0.000 3.641 177 H HA -0.161 4.394 4.556 -0.001 0.000 0.193 177 H C 0.154 175.475 175.328 -0.012 0.000 1.013 177 H CA 0.812 56.843 56.048 -0.027 0.000 1.212 177 H CB -2.016 27.747 29.762 0.003 0.000 1.089 177 H HN 0.475 nan 8.280 nan 0.000 0.339 178 V N 3.795 123.732 119.914 0.037 0.000 2.427 178 V HA 0.173 4.292 4.120 -0.001 0.000 0.268 178 V C -1.533 174.667 176.094 0.175 0.000 1.046 178 V CA -1.136 61.218 62.300 0.089 0.000 0.970 178 V CB 0.804 32.643 31.823 0.026 0.000 1.001 178 V HN 0.064 nan 8.190 nan 0.000 0.476 179 P HA 0.212 nan 4.420 nan 0.000 0.271 179 P C -0.875 176.678 177.300 0.421 0.000 1.216 179 P CA 0.332 63.601 63.100 0.282 0.000 0.776 179 P CB 0.674 32.524 31.700 0.250 0.000 0.881 180 H N 0.105 119.205 119.070 0.050 0.000 2.990 180 H HA 0.843 5.398 4.556 -0.001 0.000 0.343 180 H C -1.678 173.340 175.328 -0.518 0.000 1.270 180 H CA -1.331 54.577 56.048 -0.234 0.000 1.118 180 H CB 1.337 30.956 29.762 -0.238 0.000 1.861 180 H HN 0.600 nan 8.280 nan 0.000 0.544 181 A N 0.678 123.012 122.820 -0.811 0.000 2.594 181 A HA 0.675 4.994 4.320 -0.001 0.000 0.295 181 A C -2.111 175.117 177.584 -0.594 0.000 1.071 181 A CA -0.664 51.004 52.037 -0.615 0.000 0.685 181 A CB 1.646 20.093 19.000 -0.922 0.000 1.285 181 A HN 0.388 nan 8.150 nan 0.000 0.405 182 F N 0.102 120.221 119.950 0.281 0.000 2.601 182 F HA 0.802 5.329 4.527 -0.001 0.000 0.309 182 F C 0.501 176.409 175.800 0.180 0.000 1.089 182 F CA 0.216 58.346 58.000 0.216 0.000 0.940 182 F CB 2.940 42.033 39.000 0.155 0.000 1.273 182 F HN 0.901 nan 8.300 nan 0.000 0.450 183 T N -0.749 113.986 114.554 0.303 0.000 2.769 183 T HA 0.838 5.187 4.350 -0.001 0.000 0.306 183 T C -0.851 173.925 174.700 0.127 0.000 1.400 183 T CA -0.850 61.324 62.100 0.124 0.000 1.007 183 T CB 1.292 70.227 68.868 0.111 0.000 1.392 183 T HN 0.904 nan 8.240 nan 0.000 0.500 184 A N 1.034 123.883 122.820 0.047 0.000 2.313 184 A HA 0.802 5.122 4.320 -0.001 0.000 0.261 184 A C 0.984 178.608 177.584 0.067 0.000 1.090 184 A CA -0.226 51.836 52.037 0.041 0.000 0.807 184 A CB -0.561 18.439 19.000 -0.002 0.000 1.055 184 A HN 1.787 nan 8.150 nan 0.000 0.492 185 A N 0.674 123.536 122.820 0.070 0.000 2.462 185 A HA 0.445 4.765 4.320 -0.001 0.000 0.243 185 A C 0.614 178.202 177.584 0.007 0.000 1.076 185 A CA -0.119 51.960 52.037 0.071 0.000 0.773 185 A CB -0.208 18.837 19.000 0.076 0.000 1.010 185 A HN 0.898 nan 8.150 nan 0.000 0.493 186 K N 1.525 121.901 120.400 -0.040 0.000 2.513 186 K HA 0.273 4.593 4.320 -0.001 0.000 0.275 186 K C 0.910 177.497 176.600 -0.021 0.000 1.025 186 K CA 1.935 58.193 56.287 -0.049 0.000 1.125 186 K CB -0.882 31.578 32.500 -0.068 0.000 0.843 186 K HN 2.231 nan 8.250 nan 0.000 0.486 191 A N 1.073 123.854 122.820 -0.065 0.000 2.515 191 A HA 0.915 5.234 4.320 -0.001 0.000 0.296 191 A C -1.058 176.457 177.584 -0.114 0.000 1.094 191 A CA -0.828 51.160 52.037 -0.082 0.000 0.718 191 A CB 1.951 20.905 19.000 -0.078 0.000 1.307 191 A HN 1.041 nan 8.150 nan 0.000 0.408 192 K N 0.877 121.204 120.400 -0.121 0.000 2.443 192 K HA 0.672 4.992 4.320 -0.001 0.000 0.252 192 K C -1.771 174.735 176.600 -0.157 0.000 0.933 192 K CA -0.609 55.599 56.287 -0.131 0.000 0.792 192 K CB 1.226 33.675 32.500 -0.086 0.000 1.185 192 K HN 0.778 nan 8.250 nan 0.000 0.425 193 L N 1.929 123.039 121.223 -0.188 0.000 2.415 193 L HA 0.605 4.945 4.340 -0.001 0.000 0.256 193 L C -0.937 175.855 176.870 -0.129 0.000 1.010 193 L CA -0.965 53.758 54.840 -0.194 0.000 0.826 193 L CB 1.089 42.950 42.059 -0.329 0.000 1.405 193 L HN 0.614 nan 8.230 nan 0.000 0.410 194 I N 1.737 122.278 120.570 -0.048 0.000 2.321 194 I HA 0.796 4.966 4.170 -0.001 0.000 0.291 194 I C -0.664 175.421 176.117 -0.053 0.000 0.998 194 I CA -0.360 60.938 61.300 -0.003 0.000 1.227 194 I CB 1.244 39.295 38.000 0.084 0.000 1.368 194 I HN 1.004 nan 8.210 nan 0.000 0.466 195 A N 7.280 130.074 122.820 -0.042 0.000 2.342 195 A HA 0.723 5.043 4.320 -0.001 0.000 0.323 195 A C -1.208 176.420 177.584 0.073 0.000 1.125 195 A CA -0.461 51.557 52.037 -0.031 0.000 0.785 195 A CB 1.611 20.579 19.000 -0.053 0.000 1.221 195 A HN 0.491 nan 8.150 nan 0.000 0.463 196 V N 4.259 124.270 119.914 0.161 0.000 2.380 196 V HA 0.264 4.383 4.120 -0.001 0.000 0.286 196 V C -0.527 175.759 176.094 0.319 0.000 1.015 196 V CA -1.022 61.408 62.300 0.217 0.000 0.834 196 V CB 1.232 33.205 31.823 0.249 0.000 1.009 196 V HN 0.894 nan 8.190 nan 0.000 0.428 197 N N 5.147 123.980 118.700 0.223 0.000 2.499 197 N HA 0.667 5.407 4.740 -0.001 0.000 0.281 197 N C -0.695 175.007 175.510 0.321 0.000 1.098 197 N CA 0.017 53.194 53.050 0.212 0.000 0.979 197 N CB 2.173 40.670 38.487 0.017 0.000 1.121 197 N HN 0.648 nan 8.380 nan 0.000 0.466 198 F N 0.000 119.978 119.950 0.046 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 198 F CA 0.000 58.026 58.000 0.043 0.000 1.383 198 F CB 0.000 39.033 39.000 0.055 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574