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 2ev2_1_A DATA FIRST_RESID 11 DATA SEQUENCE ANIDDLLGDL GGTARAERAK LVEWLLEQGI TPDEIRATNP PLLLATRHLV DATA SEQUENCE GDDGTYVSAR EISENYGVDL ELLQRVQRAV GLARVDDPDA VVHMRADGEA DATA SEQUENCE AARAQRFVEL GLNPDQVVLV VRVLAEGLSH AAEAMRYTAL EAIMRPGATE DATA SEQUENCE LDIAKGSQAL VSQIVPLLGP MIQDMLFMQL RHMMET 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.587 177.584 0.005 0.000 1.274 11 A CA 0.000 52.041 52.037 0.006 0.000 0.836 11 A CB 0.000 19.003 19.000 0.005 0.000 0.831 12 N N 1.411 120.114 118.700 0.004 0.000 2.149 12 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 12 N C 1.375 176.888 175.510 0.005 0.000 1.019 12 N CA 2.198 55.249 53.050 0.003 0.000 0.857 12 N CB -0.433 38.055 38.487 0.001 0.000 0.997 12 N HN 0.652 nan 8.380 nan 0.000 0.426 13 I N 0.459 121.034 120.570 0.008 0.000 2.315 13 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 13 I C 1.913 178.037 176.117 0.011 0.000 1.125 13 I CA 1.418 62.725 61.300 0.012 0.000 1.392 13 I CB -0.445 37.565 38.000 0.017 0.000 1.065 13 I HN 0.179 nan 8.210 nan 0.000 0.424 14 D N 1.229 121.634 120.400 0.009 0.000 2.133 14 D HA -0.261 4.379 4.640 -0.000 0.000 0.195 14 D C 1.718 178.022 176.300 0.008 0.000 0.997 14 D CA 1.674 55.679 54.000 0.009 0.000 0.840 14 D CB -0.175 40.629 40.800 0.007 0.000 0.947 14 D HN 0.487 nan 8.370 nan 0.000 0.452 15 D N -0.389 120.015 120.400 0.006 0.000 2.378 15 D HA -0.137 4.503 4.640 -0.000 0.000 0.222 15 D C 1.793 178.097 176.300 0.006 0.000 0.980 15 D CA 0.465 54.468 54.000 0.004 0.000 0.907 15 D CB -0.483 40.318 40.800 0.002 0.000 0.899 15 D HN 0.363 nan 8.370 nan 0.000 0.527 16 L N -0.642 120.587 121.223 0.009 0.000 2.554 16 L HA 0.200 4.540 4.340 -0.000 0.000 0.225 16 L C 2.129 179.008 176.870 0.015 0.000 1.104 16 L CA 0.015 54.862 54.840 0.012 0.000 0.866 16 L CB 0.096 42.163 42.059 0.014 0.000 1.047 16 L HN -0.024 nan 8.230 nan 0.000 0.468 17 L N -0.912 120.319 121.223 0.015 0.000 2.375 17 L HA 0.277 4.617 4.340 -0.000 0.000 0.215 17 L C 1.566 178.444 176.870 0.013 0.000 1.108 17 L CA 0.513 55.362 54.840 0.016 0.000 0.830 17 L CB -0.729 41.339 42.059 0.015 0.000 0.959 17 L HN 0.350 nan 8.230 nan 0.000 0.457 18 G N 0.929 109.735 108.800 0.010 0.000 2.528 18 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.262 18 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.262 18 G C -0.132 174.773 174.900 0.008 0.000 1.200 18 G CA 0.250 45.355 45.100 0.008 0.000 0.951 18 G HN 0.262 nan 8.290 nan 0.000 0.566 19 D N 1.181 121.585 120.400 0.007 0.000 2.370 19 D HA 0.328 4.968 4.640 -0.000 0.000 0.230 19 D C 1.054 177.358 176.300 0.007 0.000 1.143 19 D CA 0.192 54.196 54.000 0.007 0.000 0.834 19 D CB -0.131 40.672 40.800 0.006 0.000 0.944 19 D HN 0.397 nan 8.370 nan 0.000 0.504 20 L N -0.013 121.215 121.223 0.008 0.000 2.399 20 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 20 L C 1.124 177.998 176.870 0.007 0.000 1.114 20 L CA -0.522 54.323 54.840 0.008 0.000 0.804 20 L CB 1.489 43.554 42.059 0.010 0.000 1.146 20 L HN -0.045 nan 8.230 nan 0.000 0.451 21 G N -0.347 108.457 108.800 0.006 0.000 2.605 21 G HA2 0.570 4.530 3.960 -0.000 0.000 0.296 21 G HA3 0.570 4.530 3.960 -0.000 0.000 0.296 21 G C -0.048 174.855 174.900 0.005 0.000 1.304 21 G CA -0.064 45.039 45.100 0.005 0.000 0.941 21 G HN 0.932 nan 8.290 nan 0.000 0.475 22 G N 0.145 108.948 108.800 0.004 0.000 2.634 22 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.309 22 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.309 22 G C 1.456 176.357 174.900 0.003 0.000 1.265 22 G CA 1.428 46.529 45.100 0.003 0.000 0.998 22 G HN 1.357 nan 8.290 nan 0.000 0.551 23 T N 1.534 116.089 114.554 0.002 0.000 2.699 23 T HA 0.016 4.365 4.350 -0.000 0.000 0.268 23 T C 2.816 177.517 174.700 0.001 0.000 1.036 23 T CA 3.193 65.293 62.100 0.000 0.000 1.147 23 T CB -0.682 68.185 68.868 -0.002 0.000 0.862 23 T HN 1.434 nan 8.240 nan 0.000 0.446 24 A N 1.152 123.974 122.820 0.003 0.000 2.015 24 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 24 A C 2.270 179.859 177.584 0.008 0.000 1.163 24 A CA 1.557 53.596 52.037 0.004 0.000 0.646 24 A CB -0.485 18.518 19.000 0.005 0.000 0.806 24 A HN 0.442 nan 8.150 nan 0.000 0.448 25 R N -0.517 119.988 120.500 0.008 0.000 2.075 25 R HA 0.046 4.386 4.340 -0.000 0.000 0.226 25 R C 2.243 178.550 176.300 0.011 0.000 1.114 25 R CA 1.199 57.305 56.100 0.010 0.000 0.972 25 R CB -0.339 29.966 30.300 0.009 0.000 0.869 25 R HN 0.386 nan 8.270 nan 0.000 0.437 26 A N 1.029 123.854 122.820 0.009 0.000 1.930 26 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 26 A C 1.869 179.458 177.584 0.009 0.000 1.175 26 A CA 1.420 53.462 52.037 0.009 0.000 0.627 26 A CB -0.334 18.669 19.000 0.005 0.000 0.815 26 A HN 0.478 nan 8.150 nan 0.000 0.443 27 E N -0.943 119.261 120.200 0.006 0.000 2.046 27 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 27 E C 2.287 178.895 176.600 0.014 0.000 0.982 27 E CA 1.094 57.496 56.400 0.004 0.000 0.800 27 E CB -0.136 29.562 29.700 -0.003 0.000 0.756 27 E HN 0.456 nan 8.360 nan 0.000 0.449 28 R N 1.347 121.858 120.500 0.018 0.000 2.127 28 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 28 R C 1.909 178.232 176.300 0.039 0.000 1.134 28 R CA 1.642 57.760 56.100 0.030 0.000 0.975 28 R CB -0.593 29.722 30.300 0.025 0.000 0.865 28 R HN 0.148 nan 8.270 nan 0.000 0.447 29 A N 0.685 123.524 122.820 0.032 0.000 1.930 29 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 29 A C 1.833 179.447 177.584 0.049 0.000 1.175 29 A CA 1.429 53.488 52.037 0.036 0.000 0.627 29 A CB -0.352 18.663 19.000 0.026 0.000 0.815 29 A HN 0.212 nan 8.150 nan 0.000 0.443 30 K N -0.548 119.878 120.400 0.044 0.000 2.057 30 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 30 K C 1.912 178.571 176.600 0.097 0.000 1.050 30 K CA 1.201 57.520 56.287 0.055 0.000 0.935 30 K CB -0.842 31.670 32.500 0.020 0.000 0.715 30 K HN 0.448 nan 8.250 nan 0.000 0.439 31 L N 1.277 122.552 121.223 0.087 0.000 2.012 31 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 31 L C 2.172 179.163 176.870 0.202 0.000 1.073 31 L CA 1.415 56.343 54.840 0.146 0.000 0.748 31 L CB -0.480 41.639 42.059 0.101 0.000 0.891 31 L HN -0.145 nan 8.230 nan 0.000 0.431 32 V N -0.185 119.805 119.914 0.126 0.000 2.343 32 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 32 V C 2.590 178.741 176.094 0.094 0.000 1.051 32 V CA 2.006 64.364 62.300 0.096 0.000 1.036 32 V CB -0.691 31.167 31.823 0.059 0.000 0.654 32 V HN 0.604 nan 8.190 nan 0.000 0.451 33 E N -1.092 119.171 120.200 0.105 0.000 2.070 33 E HA -0.325 4.025 4.350 -0.000 0.000 0.197 33 E C 2.037 178.715 176.600 0.129 0.000 1.004 33 E CA 2.276 58.734 56.400 0.098 0.000 0.805 33 E CB -0.242 29.516 29.700 0.097 0.000 0.744 33 E HN 0.712 nan 8.360 nan 0.000 0.451 34 W N 1.107 122.409 121.300 0.004 0.000 2.379 34 W HA -0.116 4.544 4.660 -0.000 0.000 0.307 34 W C 1.948 178.469 176.519 0.005 0.000 1.200 34 W CA 1.300 58.648 57.345 0.004 0.000 1.297 34 W CB -0.460 29.004 29.460 0.007 0.000 1.140 34 W HN 0.049 nan 8.180 nan 0.000 0.507 35 L N 0.233 121.465 121.223 0.015 0.000 2.043 35 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 35 L C 2.493 179.240 176.870 -0.205 0.000 1.075 35 L CA 1.416 56.154 54.840 -0.171 0.000 0.752 35 L CB -1.046 41.021 42.059 0.015 0.000 0.891 35 L HN 0.064 nan 8.230 nan 0.000 0.432 36 L N -0.635 120.524 121.223 -0.107 0.000 2.131 36 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 36 L C 2.480 179.268 176.870 -0.136 0.000 1.092 36 L CA 1.203 55.987 54.840 -0.094 0.000 0.759 36 L CB -0.447 41.588 42.059 -0.040 0.000 0.903 36 L HN 0.294 nan 8.230 nan 0.000 0.435 37 E N -0.426 119.665 120.200 -0.181 0.000 2.152 37 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 37 E C 1.715 178.150 176.600 -0.276 0.000 0.983 37 E CA 0.557 56.840 56.400 -0.194 0.000 0.818 37 E CB 0.029 29.627 29.700 -0.171 0.000 0.758 37 E HN 0.467 nan 8.360 nan 0.000 0.467 38 Q N -0.344 119.198 119.800 -0.430 0.000 2.466 38 Q HA 0.043 4.382 4.340 -0.000 0.000 0.210 38 Q C 1.070 176.901 176.000 -0.281 0.000 0.961 38 Q CA 0.767 56.312 55.803 -0.429 0.000 0.953 38 Q CB 0.665 29.021 28.738 -0.637 0.000 1.011 38 Q HN 0.425 nan 8.270 nan 0.000 0.516 39 G N 0.950 109.628 108.800 -0.203 0.000 2.136 39 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 39 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 39 G C 0.095 174.930 174.900 -0.109 0.000 0.989 39 G CA -0.255 44.763 45.100 -0.137 0.000 0.682 39 G HN 0.262 nan 8.290 nan 0.000 0.522 40 I N 2.126 122.625 120.570 -0.118 0.000 2.529 40 I HA 0.332 4.502 4.170 -0.000 0.000 0.284 40 I C 1.395 177.482 176.117 -0.049 0.000 1.082 40 I CA 0.223 61.481 61.300 -0.071 0.000 1.406 40 I CB 0.476 38.435 38.000 -0.067 0.000 1.405 40 I HN 0.353 nan 8.210 nan 0.000 0.548 41 T N 3.581 118.118 114.554 -0.029 0.000 2.922 41 T HA 0.351 4.701 4.350 -0.000 0.000 0.285 41 T C -1.815 172.876 174.700 -0.016 0.000 1.005 41 T CA -1.818 60.268 62.100 -0.023 0.000 1.061 41 T CB 1.578 70.434 68.868 -0.019 0.000 1.007 41 T HN 0.291 nan 8.240 nan 0.000 0.502 42 P HA -0.171 nan 4.420 nan 0.000 0.218 42 P C 0.992 178.287 177.300 -0.008 0.000 1.152 42 P CA 1.276 64.371 63.100 -0.008 0.000 0.857 42 P CB 0.035 31.729 31.700 -0.009 0.000 0.787 43 D N -0.573 119.819 120.400 -0.014 0.000 2.117 43 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 43 D C 1.833 178.125 176.300 -0.015 0.000 0.982 43 D CA 1.047 55.036 54.000 -0.019 0.000 0.828 43 D CB -0.569 40.213 40.800 -0.030 0.000 0.967 43 D HN 0.347 nan 8.370 nan 0.000 0.464 44 E N 0.560 120.756 120.200 -0.008 0.000 2.077 44 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 44 E C 2.335 178.943 176.600 0.013 0.000 0.989 44 E CA 0.567 56.971 56.400 0.007 0.000 0.800 44 E CB -0.069 29.642 29.700 0.017 0.000 0.746 44 E HN 0.309 nan 8.360 nan 0.000 0.452 45 I N 0.663 121.238 120.570 0.010 0.000 2.252 45 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 45 I C 2.480 178.606 176.117 0.015 0.000 1.102 45 I CA 0.979 62.289 61.300 0.017 0.000 1.385 45 I CB -0.192 37.818 38.000 0.018 0.000 1.064 45 I HN -0.000 nan 8.210 nan 0.000 0.414 46 R N 0.785 121.289 120.500 0.006 0.000 2.096 46 R HA -0.084 4.255 4.340 -0.000 0.000 0.235 46 R C 2.302 178.604 176.300 0.003 0.000 1.127 46 R CA 1.455 57.557 56.100 0.004 0.000 0.968 46 R CB -0.380 29.918 30.300 -0.003 0.000 0.861 46 R HN 0.351 nan 8.270 nan 0.000 0.440 47 A N 0.324 123.144 122.820 0.000 0.000 2.119 47 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 47 A C 0.512 178.102 177.584 0.011 0.000 1.152 47 A CA 0.740 52.777 52.037 -0.001 0.000 0.708 47 A CB 0.249 19.242 19.000 -0.011 0.000 0.805 47 A HN 0.119 nan 8.150 nan 0.000 0.460 48 T N 1.156 115.721 114.554 0.019 0.000 2.842 48 T HA 0.416 4.766 4.350 -0.000 0.000 0.308 48 T C -0.894 173.823 174.700 0.028 0.000 1.041 48 T CA -0.481 61.636 62.100 0.028 0.000 0.964 48 T CB 0.620 69.510 68.868 0.037 0.000 0.972 48 T HN 0.195 nan 8.240 nan 0.000 0.460 49 N N 4.379 123.095 118.700 0.025 0.000 2.491 49 N HA 0.484 5.224 4.740 -0.000 0.000 0.274 49 N C -2.394 173.132 175.510 0.026 0.000 1.023 49 N CA -1.413 51.652 53.050 0.024 0.000 0.902 49 N CB 1.284 39.782 38.487 0.019 0.000 1.267 49 N HN 0.377 nan 8.380 nan 0.000 0.503 50 P HA 0.546 nan 4.420 nan 0.000 0.282 50 P C -2.333 174.992 177.300 0.041 0.000 1.259 50 P CA -1.329 61.790 63.100 0.032 0.000 0.826 50 P CB 1.151 32.869 31.700 0.030 0.000 1.064 51 P HA -0.021 nan 4.420 nan 0.000 0.237 51 P C 1.418 178.766 177.300 0.080 0.000 1.178 51 P CA -0.011 63.125 63.100 0.060 0.000 0.766 51 P CB 0.035 31.772 31.700 0.061 0.000 0.876 52 L N -0.328 120.939 121.223 0.072 0.000 2.051 52 L HA -0.144 4.196 4.340 -0.000 0.000 0.214 52 L C 1.460 178.393 176.870 0.104 0.000 1.076 52 L CA 1.995 56.883 54.840 0.081 0.000 0.758 52 L CB -1.082 41.007 42.059 0.050 0.000 0.890 52 L HN -0.038 nan 8.230 nan 0.000 0.433 53 L N -1.169 120.106 121.223 0.086 0.000 2.912 53 L HA 0.099 4.439 4.340 -0.000 0.000 0.240 53 L C 1.583 178.511 176.870 0.097 0.000 1.262 53 L CA -0.314 54.581 54.840 0.091 0.000 1.058 53 L CB -0.076 42.020 42.059 0.062 0.000 1.383 53 L HN 0.226 nan 8.230 nan 0.000 0.512 54 L N 0.286 121.572 121.223 0.106 0.000 2.217 54 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 54 L C 2.513 179.450 176.870 0.112 0.000 1.107 54 L CA 1.055 55.951 54.840 0.092 0.000 0.783 54 L CB -0.087 42.014 42.059 0.071 0.000 0.919 54 L HN 0.441 nan 8.230 nan 0.000 0.442 55 A N -2.113 120.798 122.820 0.152 0.000 2.218 55 A HA -0.050 4.270 4.320 -0.000 0.000 0.209 55 A C 2.132 179.877 177.584 0.269 0.000 1.168 55 A CA 1.050 53.194 52.037 0.177 0.000 0.804 55 A CB -0.274 18.828 19.000 0.169 0.000 0.834 55 A HN 0.243 nan 8.150 nan 0.000 0.482 56 T N -1.227 113.428 114.554 0.169 0.000 3.065 56 T HA 0.064 4.414 4.350 -0.000 0.000 0.252 56 T C 1.914 176.606 174.700 -0.014 0.000 1.099 56 T CA 0.204 62.340 62.100 0.059 0.000 1.063 56 T CB -0.298 68.602 68.868 0.053 0.000 0.948 56 T HN 0.455 nan 8.240 nan 0.000 0.506 57 R N 0.675 121.219 120.500 0.073 0.000 2.092 57 R HA -0.074 4.265 4.340 -0.000 0.000 0.231 57 R C 2.296 178.617 176.300 0.036 0.000 1.119 57 R CA 1.461 57.591 56.100 0.051 0.000 0.970 57 R CB -0.424 29.923 30.300 0.079 0.000 0.864 57 R HN 0.668 nan 8.270 nan 0.000 0.440 58 H N 0.352 119.430 119.070 0.013 0.000 2.489 58 H HA -0.045 4.511 4.556 -0.000 0.000 0.293 58 H C 1.792 177.126 175.328 0.011 0.000 1.066 58 H CA 0.872 56.924 56.048 0.006 0.000 1.305 58 H CB -0.406 29.356 29.762 -0.000 0.000 1.386 58 H HN 0.186 nan 8.280 nan 0.000 0.551 59 L N 1.486 122.374 121.223 -0.558 0.000 2.291 59 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 59 L C 2.020 178.807 176.870 -0.138 0.000 1.120 59 L CA 0.794 55.423 54.840 -0.352 0.000 0.799 59 L CB 0.057 41.916 42.059 -0.333 0.000 0.925 59 L HN 0.240 nan 8.230 nan 0.000 0.446 60 V N -4.152 115.707 119.914 -0.091 0.000 3.271 60 V HA 0.572 4.692 4.120 -0.000 0.000 0.327 60 V C 1.155 177.235 176.094 -0.023 0.000 1.389 60 V CA 0.261 62.536 62.300 -0.041 0.000 1.156 60 V CB -0.131 31.676 31.823 -0.026 0.000 1.103 60 V HN 0.403 nan 8.190 nan 0.000 0.453 61 G N 0.553 109.344 108.800 -0.015 0.000 2.179 61 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 61 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 61 G C -0.091 174.810 174.900 0.002 0.000 0.990 61 G CA 0.122 45.222 45.100 -0.000 0.000 0.646 61 G HN 0.669 nan 8.290 nan 0.000 0.517 62 D N 1.606 122.013 120.400 0.011 0.000 2.365 62 D HA 0.451 5.091 4.640 -0.000 0.000 0.237 62 D C 1.058 177.386 176.300 0.047 0.000 1.190 62 D CA -0.063 53.940 54.000 0.004 0.000 0.867 62 D CB 0.618 41.426 40.800 0.014 0.000 1.050 62 D HN 0.313 nan 8.370 nan 0.000 0.491 63 D N 2.238 122.652 120.400 0.023 0.000 2.340 63 D HA 0.170 4.810 4.640 -0.000 0.000 0.217 63 D C 1.522 177.846 176.300 0.039 0.000 1.081 63 D CA 0.170 54.195 54.000 0.041 0.000 0.842 63 D CB -0.061 40.757 40.800 0.030 0.000 0.934 63 D HN 0.507 nan 8.370 nan 0.000 0.511 64 G N 0.311 109.141 108.800 0.050 0.000 2.179 64 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 64 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 64 G C 0.490 175.516 174.900 0.210 0.000 0.977 64 G CA 0.639 45.826 45.100 0.145 0.000 0.641 64 G HN 0.796 nan 8.290 nan 0.000 0.533 65 T N -1.607 112.987 114.554 0.068 0.000 2.882 65 T HA 0.707 5.057 4.350 -0.000 0.000 0.287 65 T C -0.367 174.316 174.700 -0.028 0.000 0.992 65 T CA -0.573 61.586 62.100 0.098 0.000 1.076 65 T CB 2.180 71.075 68.868 0.045 0.000 0.961 65 T HN 0.323 nan 8.240 nan 0.000 0.490 66 Y N 0.495 120.820 120.300 0.041 0.000 2.602 66 Y HA 0.681 5.231 4.550 -0.000 0.000 0.342 66 Y C 0.034 175.975 175.900 0.069 0.000 1.029 66 Y CA -0.906 57.226 58.100 0.053 0.000 1.080 66 Y CB 2.454 40.930 38.460 0.027 0.000 1.284 66 Y HN 0.846 nan 8.280 nan 0.000 0.485 67 V N -1.642 118.415 119.914 0.237 0.000 3.178 67 V HA 0.791 4.911 4.120 -0.000 0.000 0.302 67 V C -0.624 175.622 176.094 0.253 0.000 1.262 67 V CA -1.180 61.235 62.300 0.191 0.000 1.030 67 V CB 1.282 33.193 31.823 0.147 0.000 1.074 67 V HN 0.783 nan 8.190 nan 0.000 0.438 68 S N 1.322 117.141 115.700 0.199 0.000 2.693 68 S HA 0.788 5.257 4.470 -0.000 0.000 0.276 68 S C 1.301 176.005 174.600 0.174 0.000 1.192 68 S CA -0.053 58.287 58.200 0.233 0.000 0.994 68 S CB 1.544 64.827 63.200 0.139 0.000 1.012 68 S HN 2.057 nan 8.310 nan 0.000 0.550 69 A N 0.955 123.862 122.820 0.143 0.000 1.933 69 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 69 A C 2.270 179.874 177.584 0.032 0.000 1.175 69 A CA 1.642 53.684 52.037 0.007 0.000 0.628 69 A CB -0.869 18.136 19.000 0.009 0.000 0.814 69 A HN 0.924 nan 8.150 nan 0.000 0.444 70 R N -0.152 120.379 120.500 0.052 0.000 2.080 70 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 70 R C 2.119 178.443 176.300 0.039 0.000 1.137 70 R CA 1.896 58.021 56.100 0.041 0.000 0.943 70 R CB -0.323 30.001 30.300 0.039 0.000 0.846 70 R HN 0.697 nan 8.270 nan 0.000 0.431 71 E N 0.155 120.384 120.200 0.049 0.000 2.070 71 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 71 E C 2.070 178.698 176.600 0.048 0.000 1.004 71 E CA 1.792 58.215 56.400 0.039 0.000 0.805 71 E CB -0.230 29.502 29.700 0.054 0.000 0.744 71 E HN 0.413 nan 8.360 nan 0.000 0.451 72 I N 1.316 121.943 120.570 0.096 0.000 2.127 72 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 72 I C 2.766 178.992 176.117 0.182 0.000 1.075 72 I CA 1.537 62.955 61.300 0.198 0.000 1.334 72 I CB -0.468 37.601 38.000 0.116 0.000 1.040 72 I HN 0.137 nan 8.210 nan 0.000 0.405 73 S N 0.180 115.933 115.700 0.088 0.000 2.399 73 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 73 S C 1.759 176.388 174.600 0.049 0.000 1.022 73 S CA 1.324 59.565 58.200 0.068 0.000 0.983 73 S CB -0.415 62.807 63.200 0.038 0.000 0.803 73 S HN 0.531 nan 8.310 nan 0.000 0.480 74 E N 1.056 121.269 120.200 0.021 0.000 2.140 74 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 74 E C 2.173 178.735 176.600 -0.063 0.000 0.973 74 E CA 0.278 56.671 56.400 -0.012 0.000 0.829 74 E CB -0.208 29.482 29.700 -0.016 0.000 0.781 74 E HN 0.521 nan 8.360 nan 0.000 0.466 75 N N 0.349 118.974 118.700 -0.125 0.000 2.043 75 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 75 N C 0.852 176.091 175.510 -0.452 0.000 1.037 75 N CA 1.315 54.149 53.050 -0.361 0.000 0.851 75 N CB 0.051 38.193 38.487 -0.575 0.000 1.027 75 N HN 0.215 nan 8.380 nan 0.000 0.422 76 Y N -0.789 119.506 120.300 -0.007 0.000 2.555 76 Y HA 0.331 4.881 4.550 -0.000 0.000 0.259 76 Y C 1.521 177.417 175.900 -0.007 0.000 1.179 76 Y CA 0.129 58.224 58.100 -0.008 0.000 1.230 76 Y CB 0.430 38.885 38.460 -0.009 0.000 1.146 76 Y HN 0.127 nan 8.280 nan 0.000 0.526 77 G N 1.034 109.882 108.800 0.080 0.000 2.153 77 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 77 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 77 G C 0.145 175.077 174.900 0.054 0.000 0.994 77 G CA 0.372 45.501 45.100 0.049 0.000 0.698 77 G HN 0.450 nan 8.290 nan 0.000 0.521 78 V N -2.706 117.251 119.914 0.072 0.000 3.193 78 V HA 0.852 4.972 4.120 -0.000 0.000 0.320 78 V C 0.259 176.375 176.094 0.037 0.000 1.112 78 V CA -0.663 61.669 62.300 0.053 0.000 1.026 78 V CB 1.929 33.786 31.823 0.058 0.000 1.128 78 V HN 0.284 nan 8.190 nan 0.000 0.452 79 D N 0.445 120.861 120.400 0.028 0.000 2.264 79 D HA 0.263 4.902 4.640 -0.000 0.000 0.250 79 D C 0.625 176.934 176.300 0.016 0.000 1.113 79 D CA -0.429 53.584 54.000 0.020 0.000 0.871 79 D CB 1.550 42.361 40.800 0.018 0.000 1.167 79 D HN 0.617 nan 8.370 nan 0.000 0.447 80 L N 3.859 125.091 121.223 0.015 0.000 2.083 80 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 80 L C 1.886 178.761 176.870 0.007 0.000 1.083 80 L CA 1.832 56.678 54.840 0.011 0.000 0.752 80 L CB -0.705 41.362 42.059 0.015 0.000 0.899 80 L HN 0.751 nan 8.230 nan 0.000 0.433 81 E N -0.825 119.381 120.200 0.009 0.000 2.031 81 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 81 E C 2.217 178.820 176.600 0.005 0.000 0.994 81 E CA 1.571 57.976 56.400 0.008 0.000 0.800 81 E CB -0.282 29.424 29.700 0.009 0.000 0.752 81 E HN 0.418 nan 8.360 nan 0.000 0.447 82 L N 0.817 122.043 121.223 0.006 0.000 2.046 82 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 82 L C 2.321 179.188 176.870 -0.004 0.000 1.077 82 L CA 1.358 56.201 54.840 0.005 0.000 0.747 82 L CB -0.579 41.488 42.059 0.013 0.000 0.896 82 L HN 0.325 nan 8.230 nan 0.000 0.432 83 L N -0.454 120.765 121.223 -0.008 0.000 1.989 83 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 83 L C 2.468 179.316 176.870 -0.037 0.000 1.071 83 L CA 1.924 56.747 54.840 -0.029 0.000 0.749 83 L CB -0.902 41.136 42.059 -0.035 0.000 0.890 83 L HN 0.435 nan 8.230 nan 0.000 0.431 84 Q N -0.568 119.219 119.800 -0.022 0.000 2.077 84 Q HA -0.264 4.075 4.340 -0.000 0.000 0.206 84 Q C 2.314 178.312 176.000 -0.003 0.000 0.989 84 Q CA 2.222 58.020 55.803 -0.008 0.000 0.853 84 Q CB -0.305 28.438 28.738 0.009 0.000 0.907 84 Q HN 0.575 nan 8.270 nan 0.000 0.418 85 R N -0.050 120.448 120.500 -0.004 0.000 2.083 85 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 85 R C 2.396 178.690 176.300 -0.011 0.000 1.137 85 R CA 1.507 57.604 56.100 -0.005 0.000 0.951 85 R CB -0.556 29.741 30.300 -0.005 0.000 0.851 85 R HN 0.114 nan 8.270 nan 0.000 0.434 86 V N 1.561 121.464 119.914 -0.018 0.000 2.332 86 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 86 V C 2.321 178.400 176.094 -0.025 0.000 1.055 86 V CA 1.852 64.136 62.300 -0.027 0.000 1.038 86 V CB -0.560 31.244 31.823 -0.033 0.000 0.651 86 V HN 0.388 nan 8.190 nan 0.000 0.450 87 Q N -0.537 119.249 119.800 -0.023 0.000 2.124 87 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 87 Q C 2.510 178.519 176.000 0.015 0.000 0.977 87 Q CA 1.459 57.259 55.803 -0.005 0.000 0.850 87 Q CB -0.235 28.502 28.738 -0.002 0.000 0.901 87 Q HN 0.596 nan 8.270 nan 0.000 0.429 88 R N 0.406 120.913 120.500 0.012 0.000 2.080 88 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 88 R C 2.361 178.660 176.300 -0.001 0.000 1.137 88 R CA 1.310 57.417 56.100 0.011 0.000 0.943 88 R CB -0.541 29.764 30.300 0.008 0.000 0.846 88 R HN 0.221 nan 8.270 nan 0.000 0.431 89 A N 0.715 123.529 122.820 -0.010 0.000 1.940 89 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 89 A C 2.306 179.878 177.584 -0.021 0.000 1.176 89 A CA 1.576 53.602 52.037 -0.018 0.000 0.631 89 A CB -0.439 18.545 19.000 -0.027 0.000 0.814 89 A HN 0.155 nan 8.150 nan 0.000 0.446 90 V N -1.172 118.730 119.914 -0.019 0.000 2.871 90 V HA 0.184 4.304 4.120 -0.000 0.000 0.256 90 V C 1.910 177.996 176.094 -0.013 0.000 1.082 90 V CA 1.213 63.501 62.300 -0.020 0.000 1.105 90 V CB -0.990 30.822 31.823 -0.019 0.000 0.713 90 V HN 1.189 nan 8.190 nan 0.000 0.473 91 G N -0.344 108.454 108.800 -0.003 0.000 2.132 91 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.234 91 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.234 91 G C 0.428 175.335 174.900 0.011 0.000 0.989 91 G CA 0.628 45.728 45.100 -0.001 0.000 0.676 91 G HN 0.414 nan 8.290 nan 0.000 0.522 92 L N -0.055 121.184 121.223 0.028 0.000 1.958 92 L HA 0.530 4.870 4.340 -0.000 0.000 0.211 92 L C 2.005 178.907 176.870 0.054 0.000 1.139 92 L CA 1.214 56.081 54.840 0.045 0.000 0.815 92 L CB -0.350 41.753 42.059 0.073 0.000 0.910 92 L HN 0.431 nan 8.230 nan 0.000 0.456 93 A N -0.005 122.868 122.820 0.088 0.000 2.654 93 A HA 0.304 4.624 4.320 -0.000 0.000 0.345 93 A C 1.094 178.721 177.584 0.071 0.000 1.368 93 A CA -0.579 51.493 52.037 0.060 0.000 0.895 93 A CB -0.093 18.912 19.000 0.009 0.000 1.143 93 A HN 0.489 nan 8.150 nan 0.000 0.490 94 R N 1.721 122.246 120.500 0.042 0.000 2.261 94 R HA -0.082 4.258 4.340 -0.000 0.000 0.236 94 R C 0.553 176.877 176.300 0.041 0.000 1.141 94 R CA 1.029 57.152 56.100 0.038 0.000 1.001 94 R CB -0.931 29.382 30.300 0.021 0.000 0.866 94 R HN 0.492 nan 8.270 nan 0.000 0.468 95 V N 3.555 123.485 119.914 0.027 0.000 2.756 95 V HA -0.151 3.969 4.120 -0.000 0.000 0.274 95 V C 0.312 176.440 176.094 0.058 0.000 0.959 95 V CA 0.657 62.967 62.300 0.016 0.000 1.172 95 V CB -0.070 31.728 31.823 -0.042 0.000 0.878 95 V HN 0.424 nan 8.190 nan 0.000 0.459 96 D N 3.594 124.021 120.400 0.045 0.000 2.091 96 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 96 D C 0.956 177.292 176.300 0.059 0.000 0.980 96 D CA 0.926 54.957 54.000 0.051 0.000 0.831 96 D CB -0.224 40.596 40.800 0.032 0.000 0.987 96 D HN 0.852 nan 8.370 nan 0.000 0.460 97 D N 1.451 121.878 120.400 0.046 0.000 2.982 97 D HA -0.104 4.536 4.640 -0.000 0.000 0.222 97 D C -1.874 174.471 176.300 0.075 0.000 1.124 97 D CA -0.586 53.442 54.000 0.047 0.000 0.810 97 D CB 0.967 41.787 40.800 0.033 0.000 1.152 97 D HN 0.022 nan 8.370 nan 0.000 0.538 98 P HA 0.109 nan 4.420 nan 0.000 0.253 98 P C -0.298 177.049 177.300 0.078 0.000 1.281 98 P CA 0.234 63.381 63.100 0.079 0.000 0.792 98 P CB 0.466 32.196 31.700 0.050 0.000 1.193 99 D N -1.229 119.213 120.400 0.070 0.000 2.498 99 D HA 0.150 4.790 4.640 -0.000 0.000 0.223 99 D C 0.726 177.063 176.300 0.062 0.000 1.125 99 D CA -0.012 54.024 54.000 0.060 0.000 0.835 99 D CB 0.015 40.839 40.800 0.039 0.000 1.086 99 D HN -0.010 nan 8.370 nan 0.000 0.510 100 A N 0.972 123.828 122.820 0.060 0.000 2.454 100 A HA 0.307 4.627 4.320 -0.000 0.000 0.260 100 A C 0.491 178.110 177.584 0.058 0.000 1.106 100 A CA -0.191 51.867 52.037 0.036 0.000 0.780 100 A CB 0.424 19.425 19.000 0.003 0.000 1.044 100 A HN -0.016 nan 8.150 nan 0.000 0.498 101 V N 4.498 124.441 119.914 0.048 0.000 2.055 101 V HA 0.142 4.262 4.120 -0.000 0.000 0.248 101 V C 0.786 176.928 176.094 0.079 0.000 1.476 101 V CA 0.795 63.149 62.300 0.090 0.000 1.417 101 V CB -0.420 31.449 31.823 0.076 0.000 1.465 101 V HN 0.988 nan 8.190 nan 0.000 0.502 102 V N -0.893 119.046 119.914 0.041 0.000 3.111 102 V HA 0.450 4.570 4.120 -0.000 0.000 0.343 102 V C 0.168 176.265 176.094 0.005 0.000 1.417 102 V CA -0.260 62.030 62.300 -0.018 0.000 1.142 102 V CB -0.323 31.391 31.823 -0.182 0.000 1.114 102 V HN 0.638 nan 8.190 nan 0.000 0.520 103 H N 1.095 120.350 119.070 0.308 0.000 2.505 103 H HA 0.586 5.142 4.556 -0.000 0.000 0.338 103 H C -0.178 175.081 175.328 -0.115 0.000 1.057 103 H CA -0.648 55.472 56.048 0.119 0.000 1.202 103 H CB 1.930 31.729 29.762 0.062 0.000 1.466 103 H HN 0.276 nan 8.280 nan 0.000 0.499 104 M N 2.276 121.731 119.600 -0.243 0.000 2.251 104 M HA -0.050 4.429 4.480 -0.000 0.000 0.343 104 M C 2.021 178.210 176.300 -0.186 0.000 1.245 104 M CA 0.495 55.497 55.300 -0.497 0.000 1.061 104 M CB 1.055 33.452 32.600 -0.339 0.000 1.723 104 M HN 0.547 nan 8.290 nan 0.000 0.449 105 R N 2.540 122.938 120.500 -0.170 0.000 2.091 105 R HA -0.166 4.173 4.340 -0.000 0.000 0.238 105 R C 1.870 178.166 176.300 -0.007 0.000 1.136 105 R CA 2.087 58.175 56.100 -0.022 0.000 0.959 105 R CB -0.281 30.023 30.300 0.007 0.000 0.856 105 R HN 0.910 nan 8.270 nan 0.000 0.437 106 A N 0.952 123.746 122.820 -0.044 0.000 2.019 106 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 106 A C 1.505 179.043 177.584 -0.077 0.000 1.164 106 A CA 1.800 53.810 52.037 -0.045 0.000 0.644 106 A CB -0.319 18.659 19.000 -0.037 0.000 0.805 106 A HN 0.345 nan 8.150 nan 0.000 0.449 107 D N -0.422 119.935 120.400 -0.071 0.000 2.149 107 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 107 D C 2.079 178.315 176.300 -0.106 0.000 0.972 107 D CA 1.338 55.298 54.000 -0.065 0.000 0.835 107 D CB -0.578 40.211 40.800 -0.018 0.000 0.966 107 D HN 0.417 nan 8.370 nan 0.000 0.476 108 G N 0.591 109.327 108.800 -0.107 0.000 2.394 108 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.215 108 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.215 108 G C 1.449 176.097 174.900 -0.419 0.000 1.165 108 G CA 0.614 45.619 45.100 -0.158 0.000 0.784 108 G HN 0.312 nan 8.290 nan 0.000 0.535 109 E N 0.540 120.383 120.200 -0.595 0.000 2.085 109 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 109 E C 2.711 179.009 176.600 -0.504 0.000 0.994 109 E CA 1.146 56.934 56.400 -1.020 0.000 0.801 109 E CB -0.249 29.152 29.700 -0.498 0.000 0.743 109 E HN 0.329 nan 8.360 nan 0.000 0.453 110 A N 1.004 123.663 122.820 -0.268 0.000 1.930 110 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 110 A C 2.364 179.871 177.584 -0.128 0.000 1.175 110 A CA 1.683 53.630 52.037 -0.150 0.000 0.627 110 A CB -0.661 18.283 19.000 -0.092 0.000 0.815 110 A HN 0.420 nan 8.150 nan 0.000 0.443 111 A N -0.242 122.488 122.820 -0.150 0.000 1.969 111 A HA 0.262 4.582 4.320 -0.000 0.000 0.218 111 A C 2.369 179.894 177.584 -0.099 0.000 1.169 111 A CA 1.628 53.599 52.037 -0.109 0.000 0.635 111 A CB -0.816 18.116 19.000 -0.114 0.000 0.810 111 A HN 1.042 nan 8.150 nan 0.000 0.445 112 A N -0.166 122.551 122.820 -0.171 0.000 2.125 112 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 112 A C 2.092 179.653 177.584 -0.038 0.000 1.156 112 A CA 1.164 53.134 52.037 -0.111 0.000 0.671 112 A CB -0.438 18.453 19.000 -0.182 0.000 0.794 112 A HN 0.566 nan 8.150 nan 0.000 0.459 113 R N -0.511 119.972 120.500 -0.028 0.000 2.148 113 R HA -0.002 4.338 4.340 -0.000 0.000 0.227 113 R C 2.374 178.791 176.300 0.195 0.000 1.103 113 R CA 0.825 56.963 56.100 0.062 0.000 0.983 113 R CB -0.422 29.939 30.300 0.103 0.000 0.874 113 R HN 0.500 nan 8.270 nan 0.000 0.451 114 A N 1.402 124.316 122.820 0.157 0.000 1.958 114 A HA -0.335 3.984 4.320 -0.000 0.000 0.221 114 A C 2.140 179.845 177.584 0.202 0.000 1.178 114 A CA 1.930 54.079 52.037 0.188 0.000 0.642 114 A CB -0.513 18.523 19.000 0.061 0.000 0.816 114 A HN 0.289 nan 8.150 nan 0.000 0.453 115 Q N -0.457 119.408 119.800 0.109 0.000 2.096 115 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 115 Q C 2.135 178.169 176.000 0.057 0.000 0.982 115 Q CA 2.237 58.083 55.803 0.071 0.000 0.850 115 Q CB -0.273 28.491 28.738 0.044 0.000 0.901 115 Q HN 0.495 nan 8.270 nan 0.000 0.422 116 R N -0.537 119.968 120.500 0.009 0.000 2.120 116 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 116 R C 1.765 177.980 176.300 -0.141 0.000 1.123 116 R CA 1.550 57.585 56.100 -0.108 0.000 0.975 116 R CB -0.741 29.423 30.300 -0.227 0.000 0.866 116 R HN 0.416 nan 8.270 nan 0.000 0.446 117 F N -0.948 118.999 119.950 -0.004 0.000 2.186 117 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 117 F C 2.278 178.076 175.800 -0.004 0.000 1.090 117 F CA 1.076 59.073 58.000 -0.005 0.000 1.307 117 F CB -0.388 38.605 39.000 -0.011 0.000 1.019 117 F HN -0.176 nan 8.300 nan 0.000 0.489 118 V N -0.162 119.857 119.914 0.175 0.000 2.427 118 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 118 V C 2.078 178.204 176.094 0.053 0.000 1.051 118 V CA 1.786 64.142 62.300 0.094 0.000 1.048 118 V CB -0.610 31.256 31.823 0.070 0.000 0.666 118 V HN 0.298 nan 8.190 nan 0.000 0.456 119 E N 0.171 120.391 120.200 0.033 0.000 2.130 119 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 119 E C 1.983 178.586 176.600 0.005 0.000 0.998 119 E CA 1.230 57.635 56.400 0.008 0.000 0.806 119 E CB -0.211 29.481 29.700 -0.012 0.000 0.738 119 E HN 0.527 nan 8.360 nan 0.000 0.459 120 L N -0.764 120.462 121.223 0.005 0.000 2.610 120 L HA 0.059 4.399 4.340 -0.000 0.000 0.232 120 L C 1.367 178.254 176.870 0.028 0.000 1.149 120 L CA 0.493 55.338 54.840 0.009 0.000 0.872 120 L CB -0.017 42.045 42.059 0.004 0.000 0.992 120 L HN 0.338 nan 8.230 nan 0.000 0.447 121 G N -0.077 108.744 108.800 0.035 0.000 2.148 121 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.203 121 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.203 121 G C 0.123 175.048 174.900 0.040 0.000 0.993 121 G CA -0.556 44.564 45.100 0.032 0.000 0.661 121 G HN 0.164 nan 8.290 nan 0.000 0.518 122 L N 0.776 122.036 121.223 0.062 0.000 2.367 122 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 122 L C 0.990 177.885 176.870 0.042 0.000 1.129 122 L CA -0.743 54.132 54.840 0.060 0.000 0.839 122 L CB 0.593 42.708 42.059 0.094 0.000 1.133 122 L HN 0.218 nan 8.230 nan 0.000 0.453 123 N N 4.730 123.445 118.700 0.024 0.000 2.332 123 N HA -0.041 4.699 4.740 -0.000 0.000 0.274 123 N C -1.668 173.848 175.510 0.011 0.000 1.351 123 N CA -0.746 52.312 53.050 0.014 0.000 0.875 123 N CB 0.720 39.210 38.487 0.005 0.000 1.140 123 N HN 0.293 nan 8.380 nan 0.000 0.489 124 P HA -0.203 nan 4.420 nan 0.000 0.218 124 P C 0.388 177.687 177.300 -0.002 0.000 1.154 124 P CA 1.273 64.379 63.100 0.011 0.000 0.872 124 P CB 0.207 31.915 31.700 0.012 0.000 0.790 125 D N -1.259 119.139 120.400 -0.004 0.000 2.117 125 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 125 D C 2.079 178.367 176.300 -0.020 0.000 0.982 125 D CA 1.013 55.007 54.000 -0.010 0.000 0.828 125 D CB -0.471 40.325 40.800 -0.007 0.000 0.967 125 D HN 0.241 nan 8.370 nan 0.000 0.464 126 Q N 0.365 120.153 119.800 -0.020 0.000 2.123 126 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 126 Q C 2.508 178.476 176.000 -0.054 0.000 0.966 126 Q CA 0.397 56.181 55.803 -0.032 0.000 0.845 126 Q CB -0.139 28.584 28.738 -0.025 0.000 0.907 126 Q HN 0.213 nan 8.270 nan 0.000 0.439 127 V N 0.377 120.261 119.914 -0.051 0.000 2.307 127 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 127 V C 2.465 178.505 176.094 -0.090 0.000 1.045 127 V CA 1.272 63.520 62.300 -0.086 0.000 1.024 127 V CB -0.556 31.242 31.823 -0.042 0.000 0.651 127 V HN 0.084 nan 8.190 nan 0.000 0.449 128 V N -0.307 119.574 119.914 -0.054 0.000 2.343 128 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 128 V C 2.396 178.458 176.094 -0.054 0.000 1.051 128 V CA 2.041 64.312 62.300 -0.048 0.000 1.036 128 V CB -0.579 31.227 31.823 -0.028 0.000 0.654 128 V HN 0.496 nan 8.190 nan 0.000 0.451 129 L N -0.025 121.168 121.223 -0.050 0.000 2.013 129 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 129 L C 2.378 179.209 176.870 -0.064 0.000 1.073 129 L CA 1.976 56.788 54.840 -0.048 0.000 0.753 129 L CB -0.523 41.511 42.059 -0.041 0.000 0.890 129 L HN 0.144 nan 8.230 nan 0.000 0.432 130 V N -1.530 118.330 119.914 -0.089 0.000 2.407 130 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 130 V C 2.479 178.505 176.094 -0.114 0.000 1.055 130 V CA 1.543 63.775 62.300 -0.114 0.000 1.049 130 V CB -0.414 31.308 31.823 -0.168 0.000 0.662 130 V HN 0.339 nan 8.190 nan 0.000 0.455 131 V N -0.174 119.671 119.914 -0.115 0.000 2.295 131 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 131 V C 2.615 178.669 176.094 -0.066 0.000 1.049 131 V CA 2.475 64.718 62.300 -0.096 0.000 1.024 131 V CB -0.698 31.074 31.823 -0.086 0.000 0.648 131 V HN 0.498 nan 8.190 nan 0.000 0.447 132 R N -0.294 120.173 120.500 -0.055 0.000 2.096 132 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 132 R C 2.158 178.437 176.300 -0.035 0.000 1.139 132 R CA 2.132 58.208 56.100 -0.039 0.000 0.952 132 R CB -0.335 29.946 30.300 -0.032 0.000 0.854 132 R HN 0.424 nan 8.270 nan 0.000 0.436 133 V N 1.152 121.042 119.914 -0.039 0.000 2.379 133 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 133 V C 2.401 178.479 176.094 -0.028 0.000 1.044 133 V CA 1.438 63.720 62.300 -0.029 0.000 1.036 133 V CB -0.373 31.429 31.823 -0.034 0.000 0.664 133 V HN 0.334 nan 8.190 nan 0.000 0.453 134 L N 0.109 121.304 121.223 -0.047 0.000 2.046 134 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 134 L C 2.722 179.573 176.870 -0.033 0.000 1.077 134 L CA 1.626 56.438 54.840 -0.046 0.000 0.747 134 L CB -0.675 41.342 42.059 -0.070 0.000 0.896 134 L HN 0.375 nan 8.230 nan 0.000 0.432 135 A N -0.248 122.549 122.820 -0.038 0.000 1.902 135 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 135 A C 2.106 179.664 177.584 -0.043 0.000 1.181 135 A CA 1.658 53.672 52.037 -0.039 0.000 0.623 135 A CB -0.417 18.558 19.000 -0.040 0.000 0.818 135 A HN 0.446 nan 8.150 nan 0.000 0.443 136 E N -0.656 119.526 120.200 -0.030 0.000 2.038 136 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 136 E C 2.185 178.807 176.600 0.037 0.000 1.000 136 E CA 0.959 57.346 56.400 -0.022 0.000 0.803 136 E CB -0.444 29.269 29.700 0.023 0.000 0.750 136 E HN 0.593 nan 8.360 nan 0.000 0.448 137 G N 1.075 109.918 108.800 0.070 0.000 2.440 137 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 137 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 137 G C 1.552 176.501 174.900 0.082 0.000 1.154 137 G CA 0.580 45.746 45.100 0.110 0.000 0.767 137 G HN 0.090 nan 8.290 nan 0.000 0.552 138 L N 1.538 122.774 121.223 0.021 0.000 2.217 138 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 138 L C 3.250 180.113 176.870 -0.010 0.000 1.107 138 L CA 1.209 56.053 54.840 0.007 0.000 0.783 138 L CB -0.243 41.810 42.059 -0.009 0.000 0.919 138 L HN 0.422 nan 8.230 nan 0.000 0.442 139 S N -1.708 113.953 115.700 -0.064 0.000 2.357 139 S HA -0.170 4.300 4.470 -0.000 0.000 0.221 139 S C 1.944 176.472 174.600 -0.120 0.000 1.031 139 S CA 0.561 58.690 58.200 -0.119 0.000 0.982 139 S CB -0.574 62.508 63.200 -0.197 0.000 0.853 139 S HN 0.399 nan 8.310 nan 0.000 0.458 140 H N 2.474 121.538 119.070 -0.009 0.000 2.289 140 H HA -0.025 4.531 4.556 -0.000 0.000 0.296 140 H C 2.702 178.024 175.328 -0.009 0.000 1.091 140 H CA 1.717 57.758 56.048 -0.013 0.000 1.274 140 H CB -1.043 28.708 29.762 -0.018 0.000 1.364 140 H HN 0.601 nan 8.280 nan 0.000 0.490 141 A N 1.175 124.066 122.820 0.119 0.000 1.940 141 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 141 A C 2.716 180.327 177.584 0.046 0.000 1.176 141 A CA 1.785 53.861 52.037 0.065 0.000 0.631 141 A CB -0.752 18.276 19.000 0.047 0.000 0.814 141 A HN 0.467 nan 8.150 nan 0.000 0.446 142 A N -0.303 122.535 122.820 0.031 0.000 1.930 142 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 142 A C 1.896 179.501 177.584 0.036 0.000 1.175 142 A CA 1.472 53.523 52.037 0.024 0.000 0.627 142 A CB -0.474 18.530 19.000 0.006 0.000 0.815 142 A HN 0.630 nan 8.150 nan 0.000 0.443 143 E N -0.174 120.047 120.200 0.035 0.000 2.033 143 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 143 E C 2.311 178.955 176.600 0.073 0.000 1.011 143 E CA 1.268 57.696 56.400 0.047 0.000 0.815 143 E CB -0.318 29.407 29.700 0.042 0.000 0.755 143 E HN 0.608 nan 8.360 nan 0.000 0.451 144 A N 0.706 123.562 122.820 0.061 0.000 2.015 144 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 144 A C 2.110 179.762 177.584 0.114 0.000 1.163 144 A CA 1.178 53.256 52.037 0.068 0.000 0.646 144 A CB -0.400 18.619 19.000 0.032 0.000 0.806 144 A HN 0.151 nan 8.150 nan 0.000 0.448 145 M N -1.337 118.313 119.600 0.082 0.000 2.117 145 M HA -0.131 4.348 4.480 -0.000 0.000 0.262 145 M C 2.422 178.769 176.300 0.079 0.000 1.065 145 M CA 1.699 57.041 55.300 0.071 0.000 1.114 145 M CB -0.272 32.356 32.600 0.046 0.000 1.361 145 M HN 0.466 nan 8.290 nan 0.000 0.408 146 R N -0.302 120.249 120.500 0.086 0.000 2.070 146 R HA -0.208 4.132 4.340 -0.000 0.000 0.232 146 R C 2.280 178.639 176.300 0.097 0.000 1.138 146 R CA 1.961 58.107 56.100 0.077 0.000 0.936 146 R CB -0.726 29.619 30.300 0.075 0.000 0.839 146 R HN 0.365 nan 8.270 nan 0.000 0.429 147 Y N 1.610 121.917 120.300 0.011 0.000 2.139 147 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 147 Y C 2.276 178.181 175.900 0.008 0.000 1.179 147 Y CA 2.576 60.682 58.100 0.010 0.000 1.161 147 Y CB -0.446 38.020 38.460 0.011 0.000 0.970 147 Y HN 0.126 nan 8.280 nan 0.000 0.511 148 T N 0.268 114.925 114.554 0.171 0.000 2.708 148 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 148 T C 2.050 176.741 174.700 -0.015 0.000 1.037 148 T CA 1.575 63.724 62.100 0.082 0.000 1.146 148 T CB -0.730 68.195 68.868 0.096 0.000 0.865 148 T HN 0.512 nan 8.240 nan 0.000 0.435 149 A N 0.919 123.735 122.820 -0.005 0.000 1.929 149 A HA 0.151 4.470 4.320 -0.000 0.000 0.216 149 A C 2.309 179.861 177.584 -0.053 0.000 1.176 149 A CA 0.784 52.809 52.037 -0.020 0.000 0.628 149 A CB -0.744 18.255 19.000 -0.001 0.000 0.816 149 A HN 0.443 nan 8.150 nan 0.000 0.444 150 L N -0.475 120.703 121.223 -0.075 0.000 2.013 150 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 150 L C 2.684 179.455 176.870 -0.165 0.000 1.073 150 L CA 2.085 56.856 54.840 -0.115 0.000 0.753 150 L CB -0.563 41.415 42.059 -0.135 0.000 0.890 150 L HN 0.618 nan 8.230 nan 0.000 0.432 151 E N 0.228 120.278 120.200 -0.249 0.000 2.118 151 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 151 E C 2.131 178.659 176.600 -0.119 0.000 0.992 151 E CA 1.346 57.609 56.400 -0.227 0.000 0.804 151 E CB 0.025 29.574 29.700 -0.252 0.000 0.741 151 E HN 0.497 nan 8.360 nan 0.000 0.458 152 A N 1.395 124.163 122.820 -0.087 0.000 1.929 152 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 152 A C 2.226 179.780 177.584 -0.050 0.000 1.176 152 A CA 1.289 53.294 52.037 -0.054 0.000 0.628 152 A CB -0.641 18.338 19.000 -0.036 0.000 0.816 152 A HN 0.535 nan 8.150 nan 0.000 0.444 153 I N -3.922 116.616 120.570 -0.054 0.000 2.584 153 I HA 0.100 4.270 4.170 -0.000 0.000 0.255 153 I C 0.365 176.451 176.117 -0.052 0.000 1.145 153 I CA 0.288 61.559 61.300 -0.047 0.000 1.462 153 I CB -0.318 37.658 38.000 -0.041 0.000 1.102 153 I HN 0.029 nan 8.210 nan 0.000 0.433 154 M N 3.214 122.776 119.600 -0.063 0.000 2.266 154 M HA 0.281 4.761 4.480 -0.000 0.000 0.340 154 M C -0.359 175.909 176.300 -0.053 0.000 1.486 154 M CA 0.329 55.593 55.300 -0.059 0.000 1.209 154 M CB 0.117 32.674 32.600 -0.071 0.000 1.714 154 M HN 0.209 nan 8.290 nan 0.000 0.459 155 R N 5.503 125.976 120.500 -0.045 0.000 2.480 155 R HA 0.587 4.927 4.340 -0.000 0.000 0.306 155 R C -2.689 173.591 176.300 -0.033 0.000 0.958 155 R CA -1.486 54.591 56.100 -0.038 0.000 0.861 155 R CB 0.927 31.205 30.300 -0.036 0.000 1.171 155 R HN 0.246 nan 8.270 nan 0.000 0.445 156 P HA 0.026 nan 4.420 nan 0.000 0.263 156 P C -0.076 177.210 177.300 -0.024 0.000 1.162 156 P CA 1.533 64.618 63.100 -0.024 0.000 0.758 156 P CB 0.449 32.137 31.700 -0.020 0.000 0.773 157 G N 1.713 110.500 108.800 -0.022 0.000 2.314 157 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.292 157 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.292 157 G C 0.191 175.073 174.900 -0.030 0.000 1.059 157 G CA -0.044 45.042 45.100 -0.023 0.000 0.982 157 G HN 0.822 nan 8.290 nan 0.000 0.505 158 A N 0.715 123.516 122.820 -0.032 0.000 2.267 158 A HA 0.853 5.173 4.320 -0.000 0.000 0.315 158 A C 0.781 178.341 177.584 -0.040 0.000 1.297 158 A CA 0.577 52.590 52.037 -0.041 0.000 0.865 158 A CB 0.574 19.548 19.000 -0.043 0.000 1.165 158 A HN 1.754 nan 8.150 nan 0.000 0.513 159 T N -0.244 114.281 114.554 -0.047 0.000 2.748 159 T HA 0.149 4.499 4.350 -0.000 0.000 0.304 159 T C 0.890 175.558 174.700 -0.053 0.000 1.041 159 T CA 0.562 62.635 62.100 -0.046 0.000 1.033 159 T CB 0.703 69.540 68.868 -0.052 0.000 0.995 159 T HN 0.660 nan 8.240 nan 0.000 0.536 160 E N -0.474 119.701 120.200 -0.041 0.000 2.107 160 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 160 E C 1.922 178.483 176.600 -0.066 0.000 0.982 160 E CA 0.419 56.799 56.400 -0.033 0.000 0.809 160 E CB -0.151 29.546 29.700 -0.006 0.000 0.756 160 E HN 0.608 nan 8.360 nan 0.000 0.459 161 L N 1.222 122.387 121.223 -0.098 0.000 2.083 161 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 161 L C 1.464 178.164 176.870 -0.285 0.000 1.083 161 L CA 1.770 56.485 54.840 -0.208 0.000 0.752 161 L CB -0.207 41.737 42.059 -0.191 0.000 0.899 161 L HN 0.072 nan 8.230 nan 0.000 0.433 162 D N -0.456 119.833 120.400 -0.184 0.000 2.117 162 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 162 D C 2.307 178.520 176.300 -0.146 0.000 0.982 162 D CA 1.641 55.542 54.000 -0.164 0.000 0.828 162 D CB -0.041 40.695 40.800 -0.107 0.000 0.967 162 D HN 0.408 nan 8.370 nan 0.000 0.464 163 I N 1.106 121.609 120.570 -0.112 0.000 2.202 163 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 163 I C 2.488 178.556 176.117 -0.081 0.000 1.091 163 I CA 0.949 62.202 61.300 -0.079 0.000 1.368 163 I CB -0.160 37.810 38.000 -0.051 0.000 1.058 163 I HN -0.093 nan 8.210 nan 0.000 0.410 164 A N 0.821 123.576 122.820 -0.108 0.000 1.883 164 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 164 A C 2.316 179.820 177.584 -0.133 0.000 1.186 164 A CA 1.824 53.823 52.037 -0.065 0.000 0.624 164 A CB -0.489 18.484 19.000 -0.045 0.000 0.822 164 A HN 0.323 nan 8.150 nan 0.000 0.444 165 K N -0.982 119.196 120.400 -0.370 0.000 2.097 165 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 165 K C 2.080 178.618 176.600 -0.102 0.000 1.050 165 K CA 0.966 57.065 56.287 -0.313 0.000 0.938 165 K CB -0.397 31.840 32.500 -0.437 0.000 0.718 165 K HN 0.468 nan 8.250 nan 0.000 0.442 166 G N 0.984 109.724 108.800 -0.099 0.000 2.443 166 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 166 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 166 G C 1.559 176.448 174.900 -0.019 0.000 1.131 166 G CA 1.113 46.182 45.100 -0.051 0.000 0.775 166 G HN 0.409 nan 8.290 nan 0.000 0.547 167 S N -0.345 115.351 115.700 -0.007 0.000 2.395 167 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 167 S C 2.116 176.740 174.600 0.039 0.000 1.027 167 S CA 1.079 59.288 58.200 0.015 0.000 0.965 167 S CB -0.289 62.926 63.200 0.025 0.000 0.812 167 S HN 0.444 nan 8.310 nan 0.000 0.482 168 Q N 1.105 120.952 119.800 0.078 0.000 2.061 168 Q HA -0.086 4.253 4.340 -0.000 0.000 0.204 168 Q C 2.592 178.631 176.000 0.064 0.000 0.984 168 Q CA 1.719 57.587 55.803 0.109 0.000 0.846 168 Q CB -0.559 28.311 28.738 0.220 0.000 0.902 168 Q HN 0.790 nan 8.270 nan 0.000 0.421 169 A N 0.442 123.290 122.820 0.047 0.000 1.898 169 A HA -0.171 4.148 4.320 -0.000 0.000 0.216 169 A C 1.960 179.554 177.584 0.016 0.000 1.181 169 A CA 1.168 53.223 52.037 0.030 0.000 0.620 169 A CB -0.531 18.479 19.000 0.016 0.000 0.819 169 A HN 0.351 nan 8.150 nan 0.000 0.442 170 L N -0.372 120.856 121.223 0.008 0.000 2.068 170 L HA -0.016 4.324 4.340 -0.000 0.000 0.204 170 L C 2.360 179.230 176.870 0.001 0.000 1.076 170 L CA 1.710 56.551 54.840 0.002 0.000 0.753 170 L CB -0.477 41.580 42.059 -0.004 0.000 0.910 170 L HN 0.126 nan 8.230 nan 0.000 0.439 171 V N -1.103 118.811 119.914 0.000 0.000 2.427 171 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 171 V C 2.759 178.842 176.094 -0.018 0.000 1.051 171 V CA 1.644 63.938 62.300 -0.009 0.000 1.048 171 V CB -0.540 31.276 31.823 -0.012 0.000 0.666 171 V HN 0.600 nan 8.190 nan 0.000 0.456 172 S N -0.596 115.096 115.700 -0.014 0.000 2.374 172 S HA -0.314 4.156 4.470 -0.000 0.000 0.227 172 S C 2.035 176.633 174.600 -0.004 0.000 1.037 172 S CA 2.128 60.321 58.200 -0.013 0.000 1.024 172 S CB -0.187 63.018 63.200 0.009 0.000 0.861 172 S HN 0.722 nan 8.310 nan 0.000 0.456 173 Q N -0.369 119.431 119.800 0.001 0.000 2.172 173 Q HA 0.107 4.447 4.340 -0.000 0.000 0.200 173 Q C 2.120 178.121 176.000 0.002 0.000 0.964 173 Q CA 1.202 57.006 55.803 0.003 0.000 0.855 173 Q CB -0.094 28.646 28.738 0.005 0.000 0.918 173 Q HN 0.580 nan 8.270 nan 0.000 0.444 174 I N -0.421 120.149 120.570 -0.000 0.000 2.406 174 I HA -0.193 3.977 4.170 -0.000 0.000 0.249 174 I C 2.086 178.204 176.117 0.000 0.000 1.122 174 I CA 0.411 61.712 61.300 0.001 0.000 1.431 174 I CB -0.008 37.993 38.000 0.002 0.000 1.087 174 I HN 0.010 nan 8.210 nan 0.000 0.424 175 V N 2.407 122.318 119.914 -0.006 0.000 2.287 175 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 175 V C -0.225 175.869 176.094 -0.001 0.000 1.053 175 V CA 2.238 64.534 62.300 -0.007 0.000 1.027 175 V CB -1.928 29.882 31.823 -0.021 0.000 0.646 175 V HN 0.353 nan 8.190 nan 0.000 0.447 176 P HA -0.136 nan 4.420 nan 0.000 0.221 176 P C 1.622 178.927 177.300 0.008 0.000 1.145 176 P CA 1.422 64.525 63.100 0.005 0.000 0.795 176 P CB -0.061 31.642 31.700 0.005 0.000 0.775 177 L N -1.853 119.375 121.223 0.008 0.000 2.341 177 L HA 0.033 4.373 4.340 -0.000 0.000 0.214 177 L C 2.645 179.524 176.870 0.014 0.000 1.115 177 L CA 0.433 55.279 54.840 0.011 0.000 0.820 177 L CB -0.638 41.427 42.059 0.010 0.000 0.944 177 L HN -0.109 nan 8.230 nan 0.000 0.452 178 L N -0.418 120.813 121.223 0.013 0.000 2.095 178 L HA -0.013 4.327 4.340 -0.000 0.000 0.204 178 L C 2.643 179.526 176.870 0.022 0.000 1.080 178 L CA 1.198 56.048 54.840 0.017 0.000 0.759 178 L CB -0.838 41.229 42.059 0.012 0.000 0.914 178 L HN 0.280 nan 8.230 nan 0.000 0.439 179 G N 0.640 109.453 108.800 0.021 0.000 2.480 179 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 179 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 179 G C -0.716 174.208 174.900 0.040 0.000 1.200 179 G CA 0.758 45.875 45.100 0.029 0.000 0.782 179 G HN 0.289 nan 8.290 nan 0.000 0.554 180 P HA -0.152 nan 4.420 nan 0.000 0.216 180 P C 1.966 179.292 177.300 0.043 0.000 1.154 180 P CA 1.364 64.484 63.100 0.034 0.000 0.865 180 P CB -0.088 31.624 31.700 0.019 0.000 0.789 181 M N -1.192 118.430 119.600 0.036 0.000 2.067 181 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 181 M C 1.932 178.262 176.300 0.050 0.000 1.069 181 M CA 1.702 57.025 55.300 0.038 0.000 1.117 181 M CB -1.287 31.329 32.600 0.028 0.000 1.334 181 M HN -0.195 nan 8.290 nan 0.000 0.407 182 I N -0.056 120.543 120.570 0.048 0.000 2.286 182 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 182 I C 2.347 178.512 176.117 0.080 0.000 1.115 182 I CA 1.675 63.005 61.300 0.050 0.000 1.392 182 I CB -0.628 37.393 38.000 0.036 0.000 1.065 182 I HN 0.571 nan 8.210 nan 0.000 0.418 183 Q N 0.101 119.966 119.800 0.109 0.000 2.050 183 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 183 Q C 1.775 177.951 176.000 0.294 0.000 0.980 183 Q CA 2.167 58.091 55.803 0.201 0.000 0.840 183 Q CB -0.113 28.735 28.738 0.183 0.000 0.898 183 Q HN 0.473 nan 8.270 nan 0.000 0.424 184 D N -0.031 120.475 120.400 0.177 0.000 2.149 184 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 184 D C 1.788 178.185 176.300 0.161 0.000 0.990 184 D CA 1.310 55.407 54.000 0.162 0.000 0.839 184 D CB -0.107 40.742 40.800 0.082 0.000 0.948 184 D HN 0.377 nan 8.370 nan 0.000 0.460 185 M N -0.413 119.253 119.600 0.109 0.000 2.319 185 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 185 M C 2.008 178.343 176.300 0.058 0.000 1.068 185 M CA 0.519 55.861 55.300 0.069 0.000 1.118 185 M CB 0.035 32.659 32.600 0.041 0.000 1.395 185 M HN 0.056 nan 8.290 nan 0.000 0.435 186 L N -0.299 120.961 121.223 0.061 0.000 2.044 186 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 186 L C 1.848 178.673 176.870 -0.076 0.000 1.075 186 L CA 1.849 56.661 54.840 -0.045 0.000 0.747 186 L CB -0.545 41.439 42.059 -0.125 0.000 0.903 186 L HN 0.061 nan 8.230 nan 0.000 0.435 187 F N -0.801 119.168 119.950 0.031 0.000 2.234 187 F HA -0.157 4.370 4.527 0.000 0.000 0.299 187 F C 2.481 178.314 175.800 0.056 0.000 1.087 187 F CA 1.623 59.646 58.000 0.039 0.000 1.340 187 F CB -0.398 38.623 39.000 0.035 0.000 1.031 187 F HN 0.130 nan 8.300 nan 0.000 0.500 188 M N -0.227 119.502 119.600 0.215 0.000 2.149 188 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 188 M C 2.211 178.600 176.300 0.148 0.000 1.064 188 M CA 1.671 57.073 55.300 0.169 0.000 1.102 188 M CB -0.088 32.568 32.600 0.094 0.000 1.369 188 M HN 0.031 nan 8.290 nan 0.000 0.408 189 Q N 0.081 119.926 119.800 0.075 0.000 2.083 189 Q HA -0.063 4.276 4.340 -0.000 0.000 0.198 189 Q C 2.143 178.177 176.000 0.057 0.000 0.969 189 Q CA 1.400 57.231 55.803 0.048 0.000 0.838 189 Q CB -0.438 28.297 28.738 -0.004 0.000 0.900 189 Q HN 0.574 nan 8.270 nan 0.000 0.436 190 L N 0.151 121.386 121.223 0.020 0.000 2.046 190 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 190 L C 2.664 179.570 176.870 0.060 0.000 1.077 190 L CA 1.107 55.951 54.840 0.007 0.000 0.747 190 L CB -0.424 41.595 42.059 -0.067 0.000 0.896 190 L HN 0.155 nan 8.230 nan 0.000 0.432 191 R N -0.833 119.734 120.500 0.111 0.000 2.083 191 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 191 R C 2.088 178.380 176.300 -0.014 0.000 1.137 191 R CA 1.258 57.400 56.100 0.070 0.000 0.951 191 R CB -0.369 29.997 30.300 0.110 0.000 0.851 191 R HN 0.482 nan 8.270 nan 0.000 0.434 192 H N -0.714 118.371 119.070 0.025 0.000 2.539 192 H HA 0.047 4.603 4.556 -0.000 0.000 0.267 192 H C 1.769 177.101 175.328 0.007 0.000 0.982 192 H CA 0.448 56.505 56.048 0.015 0.000 1.146 192 H CB 0.479 30.249 29.762 0.013 0.000 1.382 192 H HN 0.185 nan 8.280 nan 0.000 0.577 193 M N -0.085 119.566 119.600 0.086 0.000 2.486 193 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 193 M C 1.594 177.903 176.300 0.015 0.000 1.125 193 M CA 0.858 56.183 55.300 0.041 0.000 1.144 193 M CB 0.008 32.623 32.600 0.025 0.000 1.353 193 M HN 0.182 nan 8.290 nan 0.000 0.466 194 M N 0.743 120.345 119.600 0.004 0.000 2.123 194 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 194 M C 1.954 178.238 176.300 -0.026 0.000 1.069 194 M CA 2.222 57.517 55.300 -0.009 0.000 1.133 194 M CB -0.439 32.157 32.600 -0.007 0.000 1.356 194 M HN 0.365 nan 8.290 nan 0.000 0.415 195 E N -0.592 119.571 120.200 -0.061 0.000 2.072 195 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 195 E C 0.664 177.244 176.600 -0.035 0.000 0.985 195 E CA 1.043 57.398 56.400 -0.075 0.000 0.801 195 E CB -0.413 29.190 29.700 -0.161 0.000 0.750 195 E HN 0.209 nan 8.360 nan 0.000 0.452 196 T N 0.000 114.548 114.554 -0.010 0.000 3.816 196 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 196 T CA 0.000 62.109 62.100 0.016 0.000 1.349 196 T CB 0.000 68.893 68.868 0.042 0.000 0.612 196 T HN 0.000 nan 8.240 nan 0.000 0.658