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 2iee_1_A DATA FIRST_RESID 12 DATA SEQUENCE TGWEQIKDKG KIVVATSGTL YPTSYHDTDS GSDKLTGYEV EVVREAAKRL DATA SEQUENCE GLKVEFKEXG IDGXLTAVNS GQVDAAANDI DVTKDREEKF AFSTPYKYSY DATA SEQUENCE GTAIVRKDDL SGIKTLKDLK GKKAAGAATT VYXEVARKYG AKEVIYDNAT DATA SEQUENCE NEQYLKDVAN GRTDVILNDY YLQTLALAAF PDLNITIHPD IKYXPNKQAL DATA SEQUENCE VXKKSNAALQ KKXNEALKEX SKDGSLTKLS KQFFNKADVS KKIDADVQDV DATA SEQUENCE D 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.711 174.700 0.018 0.000 1.109 12 T CA 0.000 62.107 62.100 0.012 0.000 1.349 12 T CB 0.000 68.878 68.868 0.017 0.000 0.612 13 G N 3.225 112.052 108.800 0.044 0.000 2.674 13 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 13 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 13 G C 0.389 175.347 174.900 0.098 0.000 1.195 13 G CA 0.224 45.370 45.100 0.076 0.000 0.776 13 G HN 1.173 nan 8.290 nan 0.000 0.654 14 W N 1.435 122.731 121.300 -0.007 0.000 2.388 14 W HA -0.047 4.613 4.660 0.000 0.000 0.294 14 W C 1.538 178.051 176.519 -0.010 0.000 1.212 14 W CA 1.961 59.301 57.345 -0.009 0.000 1.271 14 W CB 0.146 29.603 29.460 -0.004 0.000 1.126 14 W HN 0.684 nan 8.180 nan 0.000 0.535 15 E N 0.450 120.540 120.200 -0.184 0.000 2.204 15 E HA -0.250 4.100 4.350 0.000 0.000 0.194 15 E C 1.979 178.415 176.600 -0.274 0.000 0.989 15 E CA 1.225 57.454 56.400 -0.285 0.000 0.824 15 E CB -0.588 29.072 29.700 -0.065 0.000 0.756 15 E HN 0.563 nan 8.360 nan 0.000 0.477 16 Q N 0.107 119.799 119.800 -0.181 0.000 2.123 16 Q HA -0.102 4.238 4.340 0.000 0.000 0.199 16 Q C 2.000 177.881 176.000 -0.198 0.000 0.966 16 Q CA 0.716 56.432 55.803 -0.145 0.000 0.845 16 Q CB 0.191 28.883 28.738 -0.077 0.000 0.907 16 Q HN 0.141 nan 8.270 nan 0.000 0.439 17 I N 1.150 121.567 120.570 -0.256 0.000 2.202 17 I HA -0.238 3.932 4.170 0.000 0.000 0.242 17 I C 2.335 178.205 176.117 -0.410 0.000 1.091 17 I CA 1.434 62.567 61.300 -0.278 0.000 1.368 17 I CB -1.202 36.657 38.000 -0.235 0.000 1.058 17 I HN 0.253 nan 8.210 nan 0.000 0.410 18 K N 0.849 120.828 120.400 -0.701 0.000 2.097 18 K HA -0.256 4.064 4.320 0.000 0.000 0.206 18 K C 1.843 178.233 176.600 -0.352 0.000 1.049 18 K CA 1.953 57.832 56.287 -0.680 0.000 0.933 18 K CB -0.050 31.884 32.500 -0.942 0.000 0.717 18 K HN 0.196 nan 8.250 nan 0.000 0.442 19 D N 0.468 120.698 120.400 -0.284 0.000 2.117 19 D HA -0.112 4.529 4.640 0.000 0.000 0.198 19 D C 1.423 177.639 176.300 -0.139 0.000 0.982 19 D CA 1.413 55.309 54.000 -0.174 0.000 0.828 19 D CB 0.209 40.926 40.800 -0.138 0.000 0.967 19 D HN 0.164 nan 8.370 nan 0.000 0.464 20 K N -0.957 119.357 120.400 -0.144 0.000 2.217 20 K HA 0.120 4.440 4.320 0.000 0.000 0.202 20 K C 1.468 178.002 176.600 -0.110 0.000 1.051 20 K CA 0.771 56.992 56.287 -0.110 0.000 0.952 20 K CB 0.064 32.503 32.500 -0.102 0.000 0.736 20 K HN 0.278 nan 8.250 nan 0.000 0.453 21 G N 1.755 110.469 108.800 -0.142 0.000 2.143 21 G HA2 -0.282 3.678 3.960 0.000 0.000 0.249 21 G HA3 -0.282 3.678 3.960 0.000 0.000 0.249 21 G C -0.314 174.522 174.900 -0.106 0.000 0.981 21 G CA 0.373 45.400 45.100 -0.122 0.000 0.665 21 G HN 0.284 nan 8.290 nan 0.000 0.528 22 K N -0.555 119.776 120.400 -0.115 0.000 2.498 22 K HA 0.681 5.001 4.320 0.000 0.000 0.254 22 K C -0.926 175.606 176.600 -0.113 0.000 0.933 22 K CA -0.897 55.327 56.287 -0.106 0.000 0.806 22 K CB 2.789 35.233 32.500 -0.092 0.000 1.301 22 K HN 0.193 nan 8.250 nan 0.000 0.432 23 I N 2.482 122.979 120.570 -0.121 0.000 2.404 23 I HA 0.300 4.470 4.170 0.000 0.000 0.293 23 I C -0.972 175.050 176.117 -0.158 0.000 0.992 23 I CA -1.023 60.210 61.300 -0.111 0.000 1.149 23 I CB 1.325 39.278 38.000 -0.078 0.000 1.315 23 I HN 0.274 nan 8.210 nan 0.000 0.446 24 V N 7.926 127.769 119.914 -0.119 0.000 2.406 24 V HA 0.343 4.463 4.120 0.000 0.000 0.272 24 V C -0.130 175.892 176.094 -0.120 0.000 1.043 24 V CA -0.378 61.849 62.300 -0.122 0.000 0.915 24 V CB 1.134 32.916 31.823 -0.067 0.000 0.988 24 V HN 0.479 nan 8.190 nan 0.000 0.466 25 V N 4.011 123.824 119.914 -0.169 0.000 2.531 25 V HA 0.752 4.872 4.120 0.000 0.000 0.301 25 V C 0.304 176.438 176.094 0.067 0.000 1.034 25 V CA -0.718 61.533 62.300 -0.082 0.000 0.865 25 V CB 1.797 33.518 31.823 -0.170 0.000 0.995 25 V HN 0.962 nan 8.190 nan 0.000 0.424 26 A N 3.064 125.927 122.820 0.071 0.000 2.327 26 A HA 0.869 5.189 4.320 0.000 0.000 0.283 26 A C 0.064 177.718 177.584 0.116 0.000 1.127 26 A CA -0.180 51.910 52.037 0.089 0.000 0.810 26 A CB 1.303 20.324 19.000 0.036 0.000 1.066 26 A HN 0.915 nan 8.150 nan 0.000 0.492 27 T N -0.631 113.985 114.554 0.103 0.000 2.830 27 T HA 0.418 4.768 4.350 0.000 0.000 0.322 27 T C 1.047 175.761 174.700 0.023 0.000 1.501 27 T CA 0.252 62.382 62.100 0.050 0.000 1.036 27 T CB 1.047 69.916 68.868 0.000 0.000 1.379 27 T HN 1.283 nan 8.240 nan 0.000 0.493 28 S N 1.119 116.824 115.700 0.008 0.000 2.404 28 S HA 0.371 4.841 4.470 0.000 0.000 0.223 28 S C 1.844 176.455 174.600 0.019 0.000 1.040 28 S CA 1.234 59.450 58.200 0.027 0.000 0.957 28 S CB -0.525 62.699 63.200 0.041 0.000 0.826 28 S HN 2.255 nan 8.310 nan 0.000 0.491 29 G N 1.213 109.982 108.800 -0.051 0.000 2.143 29 G HA2 -0.249 3.711 3.960 0.000 0.000 0.249 29 G HA3 -0.249 3.711 3.960 0.000 0.000 0.249 29 G C 0.540 175.470 174.900 0.050 0.000 0.981 29 G CA 0.866 45.885 45.100 -0.135 0.000 0.665 29 G HN 1.417 nan 8.290 nan 0.000 0.528 30 T N -1.956 112.648 114.554 0.083 0.000 3.252 30 T HA 0.607 4.957 4.350 0.000 0.000 0.286 30 T C 0.425 175.194 174.700 0.114 0.000 1.013 30 T CA -0.193 61.979 62.100 0.121 0.000 0.914 30 T CB 0.122 69.051 68.868 0.103 0.000 1.131 30 T HN 0.468 nan 8.240 nan 0.000 0.529 31 L N 2.256 123.547 121.223 0.114 0.000 2.556 31 L HA 0.466 4.806 4.340 0.000 0.000 0.243 31 L C -0.624 176.302 176.870 0.094 0.000 1.331 31 L CA -1.274 53.626 54.840 0.100 0.000 0.927 31 L CB 0.309 42.413 42.059 0.076 0.000 1.219 31 L HN 0.285 nan 8.230 nan 0.000 0.490 32 Y N 5.064 125.325 120.300 -0.066 0.000 2.610 32 Y HA 0.143 4.693 4.550 0.000 0.000 0.332 32 Y C -1.507 174.269 175.900 -0.205 0.000 1.201 32 Y CA -1.045 56.876 58.100 -0.297 0.000 1.465 32 Y CB 0.907 39.107 38.460 -0.434 0.000 1.283 32 Y HN 0.283 nan 8.280 nan 0.000 0.563 33 P HA 0.115 nan 4.420 nan 0.000 0.270 33 P C 0.125 177.151 177.300 -0.458 0.000 1.754 33 P CA 0.086 62.453 63.100 -1.223 0.000 1.202 33 P CB 0.726 31.431 31.700 -1.658 0.000 1.592 34 T N -1.727 112.710 114.554 -0.194 0.000 3.023 34 T HA 0.136 4.486 4.350 0.000 0.000 0.249 34 T C 0.299 174.921 174.700 -0.130 0.000 1.050 34 T CA 0.482 62.524 62.100 -0.097 0.000 1.088 34 T CB 0.046 68.976 68.868 0.103 0.000 0.946 34 T HN 0.092 nan 8.240 nan 0.000 0.480 35 S N 0.760 116.449 115.700 -0.017 0.000 2.446 35 S HA 0.578 5.048 4.470 0.000 0.000 0.230 35 S C -1.413 173.187 174.600 0.000 0.000 1.051 35 S CA -0.869 57.254 58.200 -0.129 0.000 1.113 35 S CB 0.090 63.212 63.200 -0.130 0.000 1.184 35 S HN 0.485 nan 8.310 nan 0.000 0.435 36 Y N 0.596 120.737 120.300 -0.265 0.000 2.853 36 Y HA 0.714 5.264 4.550 0.000 0.000 0.326 36 Y C -1.398 174.306 175.900 -0.326 0.000 1.384 36 Y CA -1.369 56.609 58.100 -0.203 0.000 1.077 36 Y CB 0.392 38.879 38.460 0.044 0.000 1.395 36 Y HN 0.480 nan 8.280 nan 0.000 0.451 37 H N 0.076 119.143 119.070 -0.005 0.000 2.459 37 H HA 0.334 4.890 4.556 0.000 0.000 0.332 37 H C -1.273 174.055 175.328 0.002 0.000 1.094 37 H CA -0.719 55.267 56.048 -0.103 0.000 1.224 37 H CB 1.348 31.101 29.762 -0.015 0.000 1.449 37 H HN 0.620 nan 8.280 nan 0.000 0.484 38 D N 2.043 122.446 120.400 0.006 0.000 2.498 38 D HA -0.025 4.615 4.640 0.000 0.000 0.229 38 D C 0.928 177.294 176.300 0.111 0.000 1.188 38 D CA -0.035 54.023 54.000 0.097 0.000 1.028 38 D CB 0.108 40.923 40.800 0.025 0.000 1.087 38 D HN 0.728 nan 8.370 nan 0.000 0.510 39 T N -0.973 113.663 114.554 0.137 0.000 3.043 39 T HA -0.082 4.268 4.350 0.000 0.000 0.263 39 T C 1.279 176.010 174.700 0.052 0.000 1.094 39 T CA 0.213 62.360 62.100 0.078 0.000 1.127 39 T CB 0.128 69.036 68.868 0.067 0.000 0.905 39 T HN 0.122 nan 8.240 nan 0.000 0.490 40 D N 2.413 122.850 120.400 0.062 0.000 2.144 40 D HA -0.085 4.555 4.640 0.000 0.000 0.199 40 D C 2.428 178.744 176.300 0.027 0.000 0.984 40 D CA 1.723 55.744 54.000 0.034 0.000 0.834 40 D CB -0.233 40.588 40.800 0.034 0.000 0.955 40 D HN 0.670 nan 8.370 nan 0.000 0.465 41 S N -1.101 114.621 115.700 0.036 0.000 2.501 41 S HA 0.239 4.709 4.470 0.000 0.000 0.220 41 S C 1.787 176.397 174.600 0.018 0.000 0.997 41 S CA 0.873 59.087 58.200 0.023 0.000 0.919 41 S CB 0.646 63.861 63.200 0.025 0.000 0.778 41 S HN 0.306 nan 8.310 nan 0.000 0.523 42 G N 1.155 109.968 108.800 0.021 0.000 2.175 42 G HA2 -0.334 3.626 3.960 0.000 0.000 0.244 42 G HA3 -0.334 3.626 3.960 0.000 0.000 0.244 42 G C 1.057 175.965 174.900 0.014 0.000 0.982 42 G CA 0.833 45.941 45.100 0.014 0.000 0.641 42 G HN 1.258 nan 8.290 nan 0.000 0.527 43 S N 0.277 115.989 115.700 0.019 0.000 2.446 43 S HA 0.149 4.619 4.470 0.000 0.000 0.225 43 S C 1.171 175.785 174.600 0.023 0.000 1.016 43 S CA 1.219 59.430 58.200 0.017 0.000 0.943 43 S CB -0.040 63.169 63.200 0.015 0.000 0.786 43 S HN 0.744 nan 8.310 nan 0.000 0.508 44 D N 0.780 121.202 120.400 0.036 0.000 2.983 44 D HA -0.165 4.475 4.640 0.000 0.000 0.225 44 D C -0.037 176.323 176.300 0.101 0.000 1.174 44 D CA 1.117 55.151 54.000 0.057 0.000 0.831 44 D CB -1.457 39.341 40.800 -0.004 0.000 1.104 44 D HN 0.654 nan 8.370 nan 0.000 0.421 45 K N 0.667 121.096 120.400 0.047 0.000 2.350 45 K HA 0.187 4.507 4.320 0.000 0.000 0.279 45 K C 0.205 176.759 176.600 -0.076 0.000 1.027 45 K CA -0.640 55.654 56.287 0.011 0.000 0.969 45 K CB 0.537 33.025 32.500 -0.020 0.000 0.954 45 K HN 0.004 nan 8.250 nan 0.000 0.474 46 L N 4.318 125.470 121.223 -0.118 0.000 2.477 46 L HA 0.125 4.465 4.340 0.000 0.000 0.272 46 L C 0.035 176.629 176.870 -0.461 0.000 1.157 46 L CA 1.233 55.830 54.840 -0.405 0.000 0.889 46 L CB 0.699 42.526 42.059 -0.387 0.000 1.158 46 L HN 0.861 nan 8.230 nan 0.000 0.473 47 T N 2.806 116.984 114.554 -0.627 0.000 2.587 47 T HA 0.855 5.205 4.350 0.000 0.000 0.282 47 T C -0.552 173.700 174.700 -0.747 0.000 1.018 47 T CA -0.101 61.656 62.100 -0.571 0.000 1.120 47 T CB 0.738 69.388 68.868 -0.365 0.000 1.538 47 T HN 1.389 nan 8.240 nan 0.000 0.480 48 G N -0.369 107.926 108.800 -0.842 0.000 2.539 48 G HA2 0.014 3.974 3.960 0.000 0.000 0.686 48 G HA3 0.014 3.974 3.960 0.000 0.000 0.686 48 G C -0.204 173.872 174.900 -1.373 0.000 1.258 48 G CA 0.312 44.782 45.100 -1.051 0.000 0.846 48 G HN 1.066 nan 8.290 nan 0.000 0.647 49 Y N 0.296 119.740 120.300 -1.428 0.000 2.014 49 Y HA -0.236 4.314 4.550 0.000 0.000 0.272 49 Y C 2.698 178.381 175.900 -0.362 0.000 1.164 49 Y CA 3.207 60.907 58.100 -0.667 0.000 1.114 49 Y CB -0.202 38.197 38.460 -0.102 0.000 0.961 49 Y HN 0.851 nan 8.280 nan 0.000 0.489 50 E N -0.739 119.197 120.200 -0.440 0.000 2.077 50 E HA -0.177 4.173 4.350 0.000 0.000 0.193 50 E C 2.157 178.500 176.600 -0.427 0.000 0.989 50 E CA 1.625 57.743 56.400 -0.471 0.000 0.800 50 E CB -0.237 29.414 29.700 -0.082 0.000 0.746 50 E HN 0.387 nan 8.360 nan 0.000 0.452 51 V N 1.664 121.335 119.914 -0.405 0.000 2.287 51 V HA -0.237 3.883 4.120 0.000 0.000 0.248 51 V C 2.275 178.213 176.094 -0.261 0.000 1.053 51 V CA 2.009 64.058 62.300 -0.417 0.000 1.027 51 V CB -0.449 30.968 31.823 -0.676 0.000 0.646 51 V HN 0.288 nan 8.190 nan 0.000 0.447 52 E N -0.160 119.840 120.200 -0.333 0.000 2.150 52 E HA -0.121 4.229 4.350 0.000 0.000 0.193 52 E C 2.294 178.776 176.600 -0.196 0.000 0.985 52 E CA 0.965 57.256 56.400 -0.181 0.000 0.814 52 E CB -0.473 29.180 29.700 -0.078 0.000 0.752 52 E HN 0.482 nan 8.360 nan 0.000 0.466 53 V N 1.022 120.698 119.914 -0.395 0.000 2.343 53 V HA -0.213 3.907 4.120 0.000 0.000 0.247 53 V C 2.529 178.449 176.094 -0.290 0.000 1.051 53 V CA 1.319 63.353 62.300 -0.443 0.000 1.036 53 V CB -0.476 30.828 31.823 -0.865 0.000 0.654 53 V HN 0.065 nan 8.190 nan 0.000 0.451 54 V N -0.027 119.744 119.914 -0.237 0.000 2.307 54 V HA -0.262 3.858 4.120 0.000 0.000 0.245 54 V C 2.544 178.632 176.094 -0.010 0.000 1.045 54 V CA 2.382 64.635 62.300 -0.079 0.000 1.024 54 V CB -0.796 31.061 31.823 0.057 0.000 0.651 54 V HN 0.511 nan 8.190 nan 0.000 0.449 55 R N 0.272 120.813 120.500 0.068 0.000 2.094 55 R HA -0.280 4.060 4.340 0.000 0.000 0.239 55 R C 2.338 178.645 176.300 0.011 0.000 1.137 55 R CA 2.419 58.562 56.100 0.072 0.000 0.943 55 R CB -0.295 30.085 30.300 0.133 0.000 0.850 55 R HN 0.534 nan 8.270 nan 0.000 0.433 56 E N 0.129 120.323 120.200 -0.011 0.000 2.072 56 E HA -0.095 4.255 4.350 0.000 0.000 0.191 56 E C 1.698 178.292 176.600 -0.010 0.000 0.985 56 E CA 1.598 57.992 56.400 -0.010 0.000 0.801 56 E CB -0.222 29.467 29.700 -0.018 0.000 0.750 56 E HN 0.462 nan 8.360 nan 0.000 0.452 57 A N 0.864 123.668 122.820 -0.026 0.000 1.902 57 A HA -0.076 4.244 4.320 0.000 0.000 0.217 57 A C 2.460 180.053 177.584 0.016 0.000 1.181 57 A CA 2.178 54.209 52.037 -0.009 0.000 0.623 57 A CB -1.096 17.890 19.000 -0.022 0.000 0.818 57 A HN 0.387 nan 8.150 nan 0.000 0.443 58 A N -0.352 122.473 122.820 0.009 0.000 1.902 58 A HA -0.177 4.143 4.320 0.000 0.000 0.217 58 A C 2.141 179.742 177.584 0.029 0.000 1.181 58 A CA 2.005 54.056 52.037 0.023 0.000 0.623 58 A CB -0.463 18.521 19.000 -0.026 0.000 0.818 58 A HN 0.560 nan 8.150 nan 0.000 0.443 59 K N -0.762 119.647 120.400 0.014 0.000 2.057 59 K HA -0.174 4.146 4.320 0.000 0.000 0.207 59 K C 2.089 178.707 176.600 0.029 0.000 1.049 59 K CA 1.112 57.409 56.287 0.017 0.000 0.931 59 K CB -0.125 32.382 32.500 0.012 0.000 0.714 59 K HN 0.220 nan 8.250 nan 0.000 0.440 60 R N 0.536 121.055 120.500 0.031 0.000 2.159 60 R HA -0.091 4.249 4.340 0.000 0.000 0.237 60 R C 1.699 178.034 176.300 0.058 0.000 1.131 60 R CA 0.928 57.050 56.100 0.036 0.000 0.982 60 R CB -0.407 29.910 30.300 0.027 0.000 0.868 60 R HN 0.315 nan 8.270 nan 0.000 0.453 61 L N 0.016 121.290 121.223 0.086 0.000 2.728 61 L HA 0.241 4.581 4.340 0.000 0.000 0.235 61 L C 0.768 177.719 176.870 0.135 0.000 1.197 61 L CA 0.087 55.023 54.840 0.160 0.000 0.992 61 L CB 0.076 42.297 42.059 0.270 0.000 1.263 61 L HN 0.253 nan 8.230 nan 0.000 0.484 62 G N 0.903 109.745 108.800 0.069 0.000 2.258 62 G HA2 -0.282 3.678 3.960 0.000 0.000 0.274 62 G HA3 -0.282 3.678 3.960 0.000 0.000 0.274 62 G C -0.022 174.882 174.900 0.006 0.000 1.021 62 G CA 0.360 45.480 45.100 0.034 0.000 0.798 62 G HN 0.326 nan 8.290 nan 0.000 0.507 63 L N -1.268 119.961 121.223 0.010 0.000 2.319 63 L HA 0.688 5.028 4.340 0.000 0.000 0.267 63 L C 0.415 177.264 176.870 -0.036 0.000 1.011 63 L CA -1.199 53.626 54.840 -0.025 0.000 0.818 63 L CB 1.998 44.045 42.059 -0.020 0.000 1.316 63 L HN 0.133 nan 8.230 nan 0.000 0.432 64 K N 0.738 121.103 120.400 -0.059 0.000 2.123 64 K HA 0.694 5.014 4.320 0.000 0.000 0.248 64 K C -1.370 175.159 176.600 -0.117 0.000 0.969 64 K CA -0.569 55.678 56.287 -0.067 0.000 0.882 64 K CB 1.959 34.425 32.500 -0.057 0.000 1.080 64 K HN 0.364 nan 8.250 nan 0.000 0.441 65 V N 2.453 122.270 119.914 -0.161 0.000 2.513 65 V HA 0.271 4.391 4.120 0.000 0.000 0.299 65 V C -0.606 175.285 176.094 -0.338 0.000 1.035 65 V CA -0.707 61.391 62.300 -0.337 0.000 0.889 65 V CB 1.432 32.912 31.823 -0.573 0.000 0.988 65 V HN 0.850 nan 8.190 nan 0.000 0.440 66 E N 3.411 123.399 120.200 -0.352 0.000 2.101 66 E HA 0.409 4.759 4.350 0.000 0.000 0.260 66 E C -1.504 174.951 176.600 -0.241 0.000 0.897 66 E CA -0.563 55.715 56.400 -0.203 0.000 0.744 66 E CB 0.661 30.292 29.700 -0.115 0.000 1.140 66 E HN 0.532 nan 8.360 nan 0.000 0.419 67 F N 3.609 123.545 119.950 -0.022 0.000 2.445 67 F HA 0.241 4.768 4.527 0.000 0.000 0.359 67 F C 0.636 176.430 175.800 -0.011 0.000 1.101 67 F CA -0.389 57.596 58.000 -0.025 0.000 1.177 67 F CB 0.722 39.698 39.000 -0.041 0.000 1.110 67 F HN 0.074 nan 8.300 nan 0.000 0.522 68 K N 4.607 125.108 120.400 0.170 0.000 2.281 68 K HA 0.279 4.599 4.320 0.000 0.000 0.272 68 K C 0.120 176.786 176.600 0.109 0.000 1.048 68 K CA -0.323 56.028 56.287 0.105 0.000 0.898 68 K CB 1.176 33.710 32.500 0.057 0.000 1.128 68 K HN 0.692 nan 8.250 nan 0.000 0.460 72 I N 0.098 120.690 120.570 0.036 0.000 2.361 72 I HA 0.022 4.192 4.170 0.000 0.000 0.251 72 I C 0.966 177.098 176.117 0.025 0.000 1.133 72 I CA 0.838 62.155 61.300 0.029 0.000 1.413 72 I CB -0.188 37.834 38.000 0.035 0.000 1.073 72 I HN 0.524 nan 8.210 nan 0.000 0.424 73 D N 0.662 121.081 120.400 0.031 0.000 2.390 73 D HA 0.434 5.074 4.640 0.000 0.000 0.249 73 D C 0.440 176.758 176.300 0.029 0.000 1.144 73 D CA 1.191 55.210 54.000 0.031 0.000 0.880 73 D CB 0.271 41.091 40.800 0.033 0.000 1.182 73 D HN 0.606 nan 8.370 nan 0.000 0.451 77 T N 0.745 115.355 114.554 0.094 0.000 2.867 77 T HA -0.066 4.284 4.350 0.000 0.000 0.268 77 T C 1.804 176.550 174.700 0.075 0.000 1.057 77 T CA 1.582 63.743 62.100 0.102 0.000 1.136 77 T CB -0.029 68.880 68.868 0.068 0.000 0.874 77 T HN 0.395 nan 8.240 nan 0.000 0.466 78 A N 0.824 123.672 122.820 0.045 0.000 1.969 78 A HA 0.016 4.336 4.320 0.000 0.000 0.218 78 A C 2.495 180.101 177.584 0.036 0.000 1.169 78 A CA 0.944 53.000 52.037 0.031 0.000 0.635 78 A CB -0.718 18.293 19.000 0.017 0.000 0.810 78 A HN 0.371 nan 8.150 nan 0.000 0.445 79 V N 0.477 120.415 119.914 0.040 0.000 2.379 79 V HA -0.251 3.869 4.120 0.000 0.000 0.245 79 V C 2.155 178.321 176.094 0.120 0.000 1.044 79 V CA 2.170 64.502 62.300 0.052 0.000 1.036 79 V CB -0.999 30.815 31.823 -0.015 0.000 0.664 79 V HN 0.638 nan 8.190 nan 0.000 0.453 80 N N 0.554 119.361 118.700 0.178 0.000 2.171 80 N HA -0.144 4.596 4.740 0.000 0.000 0.184 80 N C 1.988 177.536 175.510 0.063 0.000 1.021 80 N CA 1.377 54.504 53.050 0.128 0.000 0.854 80 N CB -0.102 38.455 38.487 0.116 0.000 0.994 80 N HN 0.570 nan 8.380 nan 0.000 0.426 81 S N -0.367 115.367 115.700 0.056 0.000 2.474 81 S HA 0.056 4.526 4.470 0.000 0.000 0.235 81 S C 1.594 176.210 174.600 0.026 0.000 0.997 81 S CA 0.903 59.123 58.200 0.034 0.000 0.949 81 S CB 0.007 63.225 63.200 0.030 0.000 0.766 81 S HN 0.469 nan 8.310 nan 0.000 0.517 82 G N 0.812 109.631 108.800 0.031 0.000 2.157 82 G HA2 -0.344 3.616 3.960 0.000 0.000 0.239 82 G HA3 -0.344 3.616 3.960 0.000 0.000 0.239 82 G C 0.595 175.503 174.900 0.013 0.000 0.982 82 G CA 0.495 45.608 45.100 0.021 0.000 0.650 82 G HN 0.554 nan 8.290 nan 0.000 0.527 83 Q N -0.173 119.636 119.800 0.015 0.000 2.096 83 Q HA 0.116 4.456 4.340 0.000 0.000 0.204 83 Q C 1.459 177.461 176.000 0.003 0.000 0.982 83 Q CA 2.058 57.867 55.803 0.009 0.000 0.850 83 Q CB -0.065 28.681 28.738 0.014 0.000 0.901 83 Q HN 1.235 nan 8.270 nan 0.000 0.422 84 V N -3.465 116.451 119.914 0.003 0.000 3.102 84 V HA 0.298 4.418 4.120 0.000 0.000 0.312 84 V C -0.171 175.919 176.094 -0.006 0.000 1.135 84 V CA -0.846 61.450 62.300 -0.007 0.000 1.022 84 V CB 1.854 33.672 31.823 -0.007 0.000 1.056 84 V HN -0.035 nan 8.190 nan 0.000 0.436 85 D N 1.178 121.569 120.400 -0.015 0.000 2.289 85 D HA 0.459 5.099 4.640 0.000 0.000 0.207 85 D C 0.646 176.945 176.300 -0.002 0.000 0.966 85 D CA 1.749 55.747 54.000 -0.002 0.000 0.868 85 D CB 1.126 41.923 40.800 -0.005 0.000 0.943 85 D HN 1.046 nan 8.370 nan 0.000 0.514 86 A N -0.321 122.488 122.820 -0.019 0.000 2.566 86 A HA 0.690 5.010 4.320 0.000 0.000 0.290 86 A C -1.760 175.805 177.584 -0.031 0.000 1.071 86 A CA -0.282 51.738 52.037 -0.029 0.000 0.658 86 A CB 1.176 20.173 19.000 -0.005 0.000 1.285 86 A HN 0.028 nan 8.150 nan 0.000 0.427 87 A N -0.228 122.560 122.820 -0.052 0.000 2.343 87 A HA 0.870 5.190 4.320 0.000 0.000 0.308 87 A C -0.288 177.308 177.584 0.021 0.000 1.092 87 A CA 0.119 52.138 52.037 -0.030 0.000 0.751 87 A CB 1.201 20.139 19.000 -0.103 0.000 1.203 87 A HN 2.458 nan 8.150 nan 0.000 0.452 88 A N 2.633 125.500 122.820 0.079 0.000 2.483 88 A HA 0.687 5.007 4.320 0.000 0.000 0.308 88 A C -0.327 177.311 177.584 0.090 0.000 1.291 88 A CA -0.423 51.690 52.037 0.126 0.000 0.774 88 A CB 0.114 19.214 19.000 0.166 0.000 1.134 88 A HN 0.861 nan 8.150 nan 0.000 0.471 89 N N 2.453 121.203 118.700 0.084 0.000 2.639 89 N HA 0.104 4.844 4.740 0.000 0.000 0.265 89 N C -0.730 174.827 175.510 0.078 0.000 1.689 89 N CA -0.019 53.069 53.050 0.064 0.000 0.813 89 N CB 0.370 38.882 38.487 0.041 0.000 1.353 89 N HN 0.621 nan 8.380 nan 0.000 0.510 90 D N 0.935 121.400 120.400 0.108 0.000 2.751 90 D HA -0.184 4.456 4.640 0.000 0.000 0.233 90 D C -0.583 175.758 176.300 0.069 0.000 1.149 90 D CA 0.791 54.853 54.000 0.104 0.000 0.682 90 D CB -1.038 39.827 40.800 0.108 0.000 1.068 90 D HN 0.526 nan 8.370 nan 0.000 0.429 91 I N 0.985 121.596 120.570 0.068 0.000 2.352 91 I HA 0.130 4.300 4.170 0.000 0.000 0.290 91 I C 0.863 176.998 176.117 0.031 0.000 1.036 91 I CA -0.640 60.703 61.300 0.072 0.000 1.336 91 I CB 0.692 38.757 38.000 0.108 0.000 1.407 91 I HN -0.016 nan 8.210 nan 0.000 0.497 92 D N 5.856 126.251 120.400 -0.008 0.000 2.399 92 D HA 0.107 4.747 4.640 0.000 0.000 0.241 92 D C -0.112 176.046 176.300 -0.237 0.000 1.133 92 D CA -0.093 53.842 54.000 -0.109 0.000 0.890 92 D CB 1.543 42.301 40.800 -0.071 0.000 1.201 92 D HN 0.077 nan 8.370 nan 0.000 0.432 93 V N 2.052 121.687 119.914 -0.467 0.000 2.432 93 V HA 0.331 4.452 4.120 0.000 0.000 0.271 93 V C 0.739 176.613 176.094 -0.368 0.000 1.046 93 V CA -0.058 61.744 62.300 -0.830 0.000 0.945 93 V CB 0.882 32.219 31.823 -0.809 0.000 0.992 93 V HN 0.737 nan 8.190 nan 0.000 0.471 94 T N 1.171 115.598 114.554 -0.211 0.000 2.903 94 T HA 0.452 4.802 4.350 0.000 0.000 0.299 94 T C 0.586 175.298 174.700 0.020 0.000 1.093 94 T CA -0.914 61.155 62.100 -0.052 0.000 1.002 94 T CB 2.041 70.919 68.868 0.016 0.000 1.127 94 T HN 0.412 nan 8.240 nan 0.000 0.488 95 K N 0.321 120.733 120.400 0.019 0.000 2.063 95 K HA -0.156 4.164 4.320 0.000 0.000 0.208 95 K C 1.672 178.317 176.600 0.074 0.000 1.048 95 K CA 1.983 58.295 56.287 0.042 0.000 0.928 95 K CB -0.286 32.228 32.500 0.023 0.000 0.713 95 K HN 0.805 nan 8.250 nan 0.000 0.442 96 D N 0.628 121.072 120.400 0.073 0.000 2.104 96 D HA -0.162 4.478 4.640 0.000 0.000 0.194 96 D C 1.806 178.184 176.300 0.130 0.000 0.994 96 D CA 1.453 55.501 54.000 0.080 0.000 0.830 96 D CB 0.163 41.005 40.800 0.071 0.000 0.959 96 D HN 0.064 nan 8.370 nan 0.000 0.452 97 R N -0.041 120.588 120.500 0.215 0.000 2.115 97 R HA -0.019 4.321 4.340 0.000 0.000 0.230 97 R C 2.266 178.807 176.300 0.401 0.000 1.111 97 R CA 1.123 57.443 56.100 0.368 0.000 0.976 97 R CB -0.167 30.450 30.300 0.529 0.000 0.870 97 R HN 0.392 nan 8.270 nan 0.000 0.445 98 E N 0.314 120.736 120.200 0.371 0.000 2.333 98 E HA -0.178 4.173 4.350 0.000 0.000 0.198 98 E C 1.213 177.902 176.600 0.148 0.000 1.007 98 E CA 0.791 57.383 56.400 0.321 0.000 0.845 98 E CB 0.151 29.987 29.700 0.227 0.000 0.766 98 E HN 0.232 nan 8.360 nan 0.000 0.507 99 E N 0.142 120.392 120.200 0.083 0.000 2.385 99 E HA 0.005 4.355 4.350 0.000 0.000 0.194 99 E C 1.148 177.704 176.600 -0.074 0.000 1.013 99 E CA 0.581 56.987 56.400 0.009 0.000 0.866 99 E CB 0.335 30.037 29.700 0.004 0.000 0.832 99 E HN 0.084 nan 8.360 nan 0.000 0.500 100 K N -1.170 119.148 120.400 -0.137 0.000 2.348 100 K HA 0.206 4.526 4.320 0.000 0.000 0.194 100 K C -0.247 175.894 176.600 -0.764 0.000 1.052 100 K CA 0.277 56.288 56.287 -0.460 0.000 1.004 100 K CB 0.778 32.928 32.500 -0.584 0.000 0.873 100 K HN -0.053 nan 8.250 nan 0.000 0.523 101 F N -0.054 119.844 119.950 -0.086 0.000 2.675 101 F HA 0.531 5.058 4.527 0.000 0.000 0.324 101 F C -0.842 174.848 175.800 -0.184 0.000 1.106 101 F CA -1.560 56.327 58.000 -0.189 0.000 0.970 101 F CB 1.194 39.967 39.000 -0.379 0.000 1.385 101 F HN -0.307 nan 8.300 nan 0.000 0.489 102 A N 1.172 124.005 122.820 0.021 0.000 2.273 102 A HA 0.746 5.066 4.320 0.000 0.000 0.315 102 A C -1.509 176.022 177.584 -0.088 0.000 1.256 102 A CA -0.309 51.732 52.037 0.007 0.000 0.851 102 A CB -0.103 18.913 19.000 0.028 0.000 1.172 102 A HN 0.504 nan 8.150 nan 0.000 0.508 103 F N 1.533 121.511 119.950 0.046 0.000 2.399 103 F HA 0.508 5.035 4.527 0.000 0.000 0.328 103 F C 1.359 177.153 175.800 -0.011 0.000 1.084 103 F CA 0.169 58.169 58.000 -0.001 0.000 1.053 103 F CB 1.932 40.914 39.000 -0.030 0.000 1.209 103 F HN 0.669 nan 8.300 nan 0.000 0.502 104 S N -0.511 115.311 115.700 0.204 0.000 2.686 104 S HA 0.453 4.923 4.470 0.000 0.000 0.270 104 S C -0.073 174.568 174.600 0.069 0.000 1.194 104 S CA -0.720 57.550 58.200 0.117 0.000 0.990 104 S CB 0.675 63.958 63.200 0.138 0.000 1.029 104 S HN 0.700 nan 8.310 nan 0.000 0.560 105 T N -0.547 114.040 114.554 0.055 0.000 2.903 105 T HA 0.398 4.748 4.350 0.000 0.000 0.314 105 T C -2.756 171.909 174.700 -0.058 0.000 1.078 105 T CA -1.137 60.978 62.100 0.026 0.000 1.114 105 T CB -0.529 68.380 68.868 0.069 0.000 0.987 105 T HN 0.462 nan 8.240 nan 0.000 0.548 106 P HA 0.206 nan 4.420 nan 0.000 0.275 106 P C -0.437 176.768 177.300 -0.158 0.000 1.228 106 P CA -0.397 62.480 63.100 -0.371 0.000 0.786 106 P CB 0.044 31.394 31.700 -0.583 0.000 0.927 107 Y N -0.298 119.974 120.300 -0.047 0.000 2.675 107 Y HA 0.576 5.126 4.550 0.000 0.000 0.248 107 Y C 0.114 176.110 175.900 0.160 0.000 1.161 107 Y CA -0.723 57.438 58.100 0.103 0.000 1.203 107 Y CB 0.125 38.642 38.460 0.096 0.000 1.262 107 Y HN 0.119 nan 8.280 nan 0.000 0.544 108 K N 0.504 120.926 120.400 0.037 0.000 2.561 108 K HA 0.480 4.800 4.320 0.000 0.000 0.254 108 K C -2.412 174.046 176.600 -0.237 0.000 0.942 108 K CA -0.509 55.790 56.287 0.020 0.000 0.818 108 K CB 1.502 34.059 32.500 0.096 0.000 1.306 108 K HN 0.024 nan 8.250 nan 0.000 0.435 109 Y N 0.998 121.290 120.300 -0.014 0.000 2.425 109 Y HA 0.649 5.199 4.550 0.000 0.000 0.344 109 Y C 0.277 176.227 175.900 0.084 0.000 0.969 109 Y CA -0.479 57.637 58.100 0.027 0.000 1.052 109 Y CB 2.533 41.018 38.460 0.041 0.000 1.215 109 Y HN 0.628 nan 8.280 nan 0.000 0.451 110 S N 1.702 117.508 115.700 0.176 0.000 2.757 110 S HA 0.831 5.301 4.470 0.000 0.000 0.285 110 S C -2.159 172.443 174.600 0.004 0.000 1.196 110 S CA -0.526 57.682 58.200 0.013 0.000 0.856 110 S CB 1.089 64.323 63.200 0.056 0.000 1.212 110 S HN 0.624 nan 8.310 nan 0.000 0.516 111 Y N -1.799 118.483 120.300 -0.031 0.000 2.741 111 Y HA 0.707 5.257 4.550 0.000 0.000 0.339 111 Y C -0.220 175.564 175.900 -0.193 0.000 1.226 111 Y CA -0.876 57.147 58.100 -0.128 0.000 1.072 111 Y CB 0.157 38.504 38.460 -0.188 0.000 1.331 111 Y HN 0.798 nan 8.280 nan 0.000 0.453 112 G N 0.215 108.885 108.800 -0.217 0.000 2.507 112 G HA2 0.568 4.528 3.960 0.000 0.000 0.271 112 G HA3 0.568 4.528 3.960 0.000 0.000 0.271 112 G C -0.525 174.033 174.900 -0.569 0.000 1.189 112 G CA 0.115 44.919 45.100 -0.493 0.000 0.859 112 G HN 1.190 nan 8.290 nan 0.000 0.542 113 T N -2.532 111.970 114.554 -0.087 0.000 2.654 113 T HA 0.790 5.140 4.350 0.000 0.000 0.289 113 T C -0.602 174.276 174.700 0.296 0.000 1.062 113 T CA -0.317 61.892 62.100 0.183 0.000 1.041 113 T CB 1.688 70.683 68.868 0.210 0.000 1.417 113 T HN 1.623 nan 8.240 nan 0.000 0.510 114 A N 0.234 123.189 122.820 0.226 0.000 2.422 114 A HA 0.780 5.100 4.320 0.000 0.000 0.302 114 A C -0.997 176.666 177.584 0.131 0.000 1.041 114 A CA -0.876 51.255 52.037 0.157 0.000 0.708 114 A CB 0.933 20.000 19.000 0.111 0.000 1.257 114 A HN 0.862 nan 8.150 nan 0.000 0.414 115 I N 2.933 123.552 120.570 0.081 0.000 2.336 115 I HA 0.511 4.682 4.170 0.000 0.000 0.292 115 I C -0.009 176.150 176.117 0.069 0.000 0.991 115 I CA -0.461 60.880 61.300 0.068 0.000 1.227 115 I CB 1.591 39.609 38.000 0.031 0.000 1.366 115 I HN 0.635 nan 8.210 nan 0.000 0.466 116 V N 3.506 123.469 119.914 0.080 0.000 3.119 116 V HA 0.594 4.715 4.120 0.000 0.000 0.311 116 V C -0.085 176.040 176.094 0.051 0.000 1.259 116 V CA -1.287 61.058 62.300 0.076 0.000 1.067 116 V CB 1.581 33.477 31.823 0.121 0.000 1.123 116 V HN 0.592 nan 8.190 nan 0.000 0.463 117 R N 0.437 120.963 120.500 0.043 0.000 2.590 117 R HA 0.223 4.563 4.340 0.000 0.000 0.274 117 R C 1.192 177.503 176.300 0.019 0.000 1.061 117 R CA 0.081 56.198 56.100 0.029 0.000 1.081 117 R CB 0.556 30.871 30.300 0.026 0.000 0.984 117 R HN 0.856 nan 8.270 nan 0.000 0.448 118 K N 1.880 122.288 120.400 0.015 0.000 2.103 118 K HA -0.152 4.168 4.320 0.000 0.000 0.204 118 K C 1.041 177.641 176.600 -0.001 0.000 1.052 118 K CA 1.896 58.186 56.287 0.006 0.000 0.945 118 K CB 0.142 32.650 32.500 0.012 0.000 0.722 118 K HN 0.648 nan 8.250 nan 0.000 0.443 119 D N 0.687 121.090 120.400 0.005 0.000 2.149 119 D HA -0.168 4.472 4.640 0.000 0.000 0.201 119 D C 0.874 177.175 176.300 0.001 0.000 0.972 119 D CA 1.473 55.475 54.000 0.003 0.000 0.835 119 D CB -0.208 40.596 40.800 0.007 0.000 0.966 119 D HN 0.437 nan 8.370 nan 0.000 0.476 120 D N -0.766 119.637 120.400 0.006 0.000 2.556 120 D HA 0.085 4.725 4.640 0.000 0.000 0.237 120 D C 0.958 177.266 176.300 0.015 0.000 1.296 120 D CA -0.521 53.484 54.000 0.008 0.000 0.807 120 D CB -0.638 40.170 40.800 0.013 0.000 1.084 120 D HN 0.205 nan 8.370 nan 0.000 0.510 121 L N 0.440 121.670 121.223 0.011 0.000 3.976 121 L HA -0.312 4.028 4.340 0.000 0.000 0.418 121 L C 0.001 176.918 176.870 0.079 0.000 1.177 121 L CA 0.522 55.382 54.840 0.032 0.000 0.968 121 L CB -2.548 39.502 42.059 -0.014 0.000 1.933 121 L HN 0.120 nan 8.230 nan 0.000 0.976 122 S N -1.828 113.903 115.700 0.053 0.000 3.521 122 S HA -0.205 4.265 4.470 0.000 0.000 0.328 122 S C 1.421 176.050 174.600 0.048 0.000 1.165 122 S CA 1.421 59.651 58.200 0.050 0.000 0.941 122 S CB -1.468 61.766 63.200 0.056 0.000 0.951 122 S HN 1.703 nan 8.310 nan 0.000 0.539 123 G N -0.207 108.622 108.800 0.048 0.000 2.203 123 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 123 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 123 G C -0.037 174.893 174.900 0.050 0.000 1.012 123 G CA 0.566 45.691 45.100 0.042 0.000 0.749 123 G HN 0.774 nan 8.290 nan 0.000 0.512 124 I N -0.681 119.939 120.570 0.083 0.000 2.377 124 I HA 0.389 4.559 4.170 0.000 0.000 0.293 124 I C 1.102 177.318 176.117 0.165 0.000 0.987 124 I CA -0.728 60.613 61.300 0.068 0.000 1.185 124 I CB 1.716 39.734 38.000 0.030 0.000 1.341 124 I HN -0.004 nan 8.210 nan 0.000 0.455 125 K N 2.448 122.887 120.400 0.064 0.000 2.344 125 K HA 0.174 4.494 4.320 0.000 0.000 0.200 125 K C 0.417 176.986 176.600 -0.052 0.000 1.132 125 K CA 0.528 56.880 56.287 0.109 0.000 0.935 125 K CB 0.822 33.358 32.500 0.061 0.000 1.089 125 K HN 0.806 nan 8.250 nan 0.000 0.496 126 T N -2.948 111.525 114.554 -0.135 0.000 2.838 126 T HA 0.330 4.681 4.350 0.000 0.000 0.292 126 T C 0.985 175.518 174.700 -0.278 0.000 1.113 126 T CA -0.817 61.166 62.100 -0.194 0.000 1.008 126 T CB 1.066 69.870 68.868 -0.108 0.000 1.259 126 T HN -0.109 nan 8.240 nan 0.000 0.520 127 L N 0.570 121.569 121.223 -0.373 0.000 2.079 127 L HA -0.064 4.276 4.340 0.000 0.000 0.210 127 L C 2.918 179.459 176.870 -0.550 0.000 1.081 127 L CA 1.674 56.124 54.840 -0.651 0.000 0.752 127 L CB -0.453 40.944 42.059 -1.103 0.000 0.896 127 L HN 0.831 nan 8.230 nan 0.000 0.433 128 K N 0.066 120.316 120.400 -0.250 0.000 2.211 128 K HA -0.220 4.100 4.320 0.000 0.000 0.204 128 K C 1.195 177.793 176.600 -0.004 0.000 1.047 128 K CA 1.659 57.955 56.287 0.014 0.000 0.935 128 K CB -0.015 32.513 32.500 0.047 0.000 0.728 128 K HN 0.309 nan 8.250 nan 0.000 0.452 129 D N 0.650 121.011 120.400 -0.066 0.000 2.363 129 D HA -0.078 4.562 4.640 0.000 0.000 0.226 129 D C 1.347 177.627 176.300 -0.033 0.000 1.020 129 D CA 0.323 54.301 54.000 -0.037 0.000 0.892 129 D CB 0.198 40.975 40.800 -0.038 0.000 0.900 129 D HN 0.168 nan 8.370 nan 0.000 0.531 130 L N 0.761 121.950 121.223 -0.057 0.000 2.376 130 L HA -0.039 4.301 4.340 0.000 0.000 0.219 130 L C 1.098 177.982 176.870 0.024 0.000 1.133 130 L CA 0.705 55.527 54.840 -0.031 0.000 0.816 130 L CB -0.518 41.504 42.059 -0.061 0.000 0.933 130 L HN -0.155 nan 8.230 nan 0.000 0.449 131 K N -0.062 120.364 120.400 0.043 0.000 2.430 131 K HA 0.192 4.512 4.320 0.000 0.000 0.280 131 K C 1.175 177.792 176.600 0.029 0.000 1.063 131 K CA 0.867 57.182 56.287 0.046 0.000 1.071 131 K CB -0.216 32.312 32.500 0.047 0.000 0.899 131 K HN 0.325 nan 8.250 nan 0.000 0.473 132 G N 3.138 111.954 108.800 0.027 0.000 2.176 132 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 132 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 132 G C -0.134 174.779 174.900 0.021 0.000 0.979 132 G CA 0.044 45.157 45.100 0.021 0.000 0.641 132 G HN 0.547 nan 8.290 nan 0.000 0.530 133 K N 0.536 120.950 120.400 0.023 0.000 2.126 133 K HA 0.416 4.736 4.320 0.000 0.000 0.257 133 K C 0.434 177.053 176.600 0.031 0.000 1.007 133 K CA -0.365 55.937 56.287 0.024 0.000 0.928 133 K CB 0.748 33.260 32.500 0.019 0.000 1.013 133 K HN 0.263 nan 8.250 nan 0.000 0.473 134 K N 1.241 121.663 120.400 0.037 0.000 2.263 134 K HA 0.299 4.619 4.320 0.000 0.000 0.282 134 K C -0.465 176.175 176.600 0.066 0.000 1.089 134 K CA -0.302 56.015 56.287 0.049 0.000 0.907 134 K CB 1.111 33.640 32.500 0.048 0.000 1.148 134 K HN 0.551 nan 8.250 nan 0.000 0.470 135 A N 2.512 125.374 122.820 0.069 0.000 2.292 135 A HA 0.744 5.064 4.320 0.000 0.000 0.319 135 A C -0.561 177.089 177.584 0.110 0.000 1.206 135 A CA -0.513 51.567 52.037 0.073 0.000 0.835 135 A CB 1.053 20.085 19.000 0.053 0.000 1.164 135 A HN 0.732 nan 8.150 nan 0.000 0.505 136 A N 1.331 124.215 122.820 0.107 0.000 2.387 136 A HA 1.039 5.359 4.320 0.000 0.000 0.303 136 A C 0.325 177.847 177.584 -0.103 0.000 1.145 136 A CA -0.107 52.016 52.037 0.142 0.000 0.801 136 A CB 1.359 20.568 19.000 0.349 0.000 1.342 136 A HN 2.778 nan 8.150 nan 0.000 0.440 137 G N -1.624 106.998 108.800 -0.296 0.000 2.331 137 G HA2 0.532 4.492 3.960 0.000 0.000 0.402 137 G HA3 0.532 4.492 3.960 0.000 0.000 0.402 137 G C 0.036 174.802 174.900 -0.225 0.000 1.275 137 G CA -0.111 44.660 45.100 -0.549 0.000 1.003 137 G HN 2.240 nan 8.290 nan 0.000 0.500 138 A N -0.142 122.584 122.820 -0.158 0.000 2.565 138 A HA 0.616 4.936 4.320 0.000 0.000 0.237 138 A C 1.824 179.438 177.584 0.050 0.000 1.053 138 A CA 1.413 53.446 52.037 -0.006 0.000 0.755 138 A CB 0.218 19.234 19.000 0.028 0.000 0.980 138 A HN 2.501 nan 8.150 nan 0.000 0.506 139 A N 2.314 125.179 122.820 0.076 0.000 1.873 139 A HA 0.065 4.385 4.320 0.000 0.000 0.215 139 A C 1.574 179.201 177.584 0.071 0.000 1.186 139 A CA 1.898 53.984 52.037 0.081 0.000 0.616 139 A CB -0.691 18.361 19.000 0.087 0.000 0.823 139 A HN 1.475 nan 8.150 nan 0.000 0.442 140 T N -0.545 114.050 114.554 0.068 0.000 3.326 140 T HA 0.467 4.817 4.350 0.000 0.000 0.274 140 T C -0.043 174.694 174.700 0.063 0.000 1.608 140 T CA 0.112 62.248 62.100 0.059 0.000 1.433 140 T CB -0.504 68.394 68.868 0.051 0.000 1.034 140 T HN 0.513 nan 8.240 nan 0.000 0.694 141 T N -2.501 112.100 114.554 0.078 0.000 2.926 141 T HA 0.522 4.872 4.350 0.000 0.000 0.289 141 T C 1.114 175.832 174.700 0.030 0.000 1.054 141 T CA -0.602 61.547 62.100 0.082 0.000 1.015 141 T CB 1.627 70.611 68.868 0.195 0.000 1.167 141 T HN -0.039 nan 8.240 nan 0.000 0.526 142 V N 0.336 120.203 119.914 -0.079 0.000 2.626 142 V HA 0.078 4.198 4.120 0.000 0.000 0.252 142 V C 0.427 176.448 176.094 -0.122 0.000 1.067 142 V CA 1.161 63.377 62.300 -0.139 0.000 1.081 142 V CB -1.235 30.445 31.823 -0.239 0.000 0.686 142 V HN 0.759 nan 8.190 nan 0.000 0.468 146 V N 1.639 121.572 119.914 0.033 0.000 2.255 146 V HA -0.235 3.885 4.120 0.000 0.000 0.247 146 V C 2.416 178.567 176.094 0.096 0.000 1.051 146 V CA 2.389 64.710 62.300 0.036 0.000 1.018 146 V CB -0.915 30.862 31.823 -0.076 0.000 0.641 146 V HN 0.436 nan 8.190 nan 0.000 0.445 147 A N -0.180 122.672 122.820 0.055 0.000 1.917 147 A HA -0.275 4.045 4.320 0.000 0.000 0.219 147 A C 2.376 180.010 177.584 0.082 0.000 1.182 147 A CA 2.141 54.217 52.037 0.065 0.000 0.633 147 A CB -0.556 18.472 19.000 0.047 0.000 0.819 147 A HN 0.521 nan 8.150 nan 0.000 0.448 148 R N -0.649 119.881 120.500 0.050 0.000 2.081 148 R HA -0.135 4.205 4.340 0.000 0.000 0.235 148 R C 2.381 178.674 176.300 -0.011 0.000 1.131 148 R CA 1.552 57.666 56.100 0.024 0.000 0.960 148 R CB -0.336 29.972 30.300 0.013 0.000 0.856 148 R HN 0.637 nan 8.270 nan 0.000 0.436 149 K N 0.154 120.525 120.400 -0.049 0.000 2.218 149 K HA -0.189 4.131 4.320 0.000 0.000 0.205 149 K C 0.811 177.212 176.600 -0.332 0.000 1.046 149 K CA 1.496 57.664 56.287 -0.197 0.000 0.933 149 K CB 0.015 32.352 32.500 -0.272 0.000 0.728 149 K HN 0.216 nan 8.250 nan 0.000 0.454 150 Y N -0.436 119.832 120.300 -0.053 0.000 2.468 150 Y HA 0.218 4.768 4.550 0.000 0.000 0.268 150 Y C 1.126 177.004 175.900 -0.037 0.000 1.177 150 Y CA 0.379 58.447 58.100 -0.052 0.000 1.265 150 Y CB 1.024 39.438 38.460 -0.076 0.000 1.103 150 Y HN 0.298 nan 8.280 nan 0.000 0.522 151 G N 0.253 109.086 108.800 0.056 0.000 2.137 151 G HA2 -0.175 3.785 3.960 0.000 0.000 0.237 151 G HA3 -0.175 3.785 3.960 0.000 0.000 0.237 151 G C 0.228 175.155 174.900 0.045 0.000 1.002 151 G CA -0.026 45.096 45.100 0.038 0.000 0.702 151 G HN 0.600 nan 8.290 nan 0.000 0.515 152 A N -0.194 122.659 122.820 0.055 0.000 2.340 152 A HA 0.679 4.999 4.320 0.000 0.000 0.268 152 A C 0.643 178.250 177.584 0.038 0.000 1.100 152 A CA -0.095 51.969 52.037 0.044 0.000 0.803 152 A CB 0.492 19.519 19.000 0.045 0.000 1.043 152 A HN 0.421 nan 8.150 nan 0.000 0.488 153 K N 1.567 121.988 120.400 0.035 0.000 2.297 153 K HA 0.166 4.486 4.320 0.000 0.000 0.286 153 K C -0.056 176.571 176.600 0.045 0.000 1.053 153 K CA -0.043 56.264 56.287 0.033 0.000 0.940 153 K CB 0.992 33.508 32.500 0.026 0.000 1.019 153 K HN 0.799 nan 8.250 nan 0.000 0.475 154 E N 3.155 123.383 120.200 0.047 0.000 2.229 154 E HA 0.102 4.452 4.350 0.000 0.000 0.283 154 E C -0.958 175.685 176.600 0.071 0.000 1.030 154 E CA -0.629 55.810 56.400 0.065 0.000 0.836 154 E CB 0.884 30.622 29.700 0.062 0.000 1.068 154 E HN 0.190 nan 8.360 nan 0.000 0.401 155 V N 6.386 126.366 119.914 0.110 0.000 2.406 155 V HA 0.171 4.291 4.120 0.000 0.000 0.272 155 V C 0.240 176.425 176.094 0.151 0.000 1.043 155 V CA -0.655 61.704 62.300 0.098 0.000 0.915 155 V CB 1.023 32.930 31.823 0.140 0.000 0.988 155 V HN 0.683 nan 8.190 nan 0.000 0.466 156 I N 5.692 126.293 120.570 0.051 0.000 2.312 156 I HA 0.340 4.510 4.170 0.000 0.000 0.291 156 I C -0.305 175.830 176.117 0.029 0.000 1.031 156 I CA -0.227 61.126 61.300 0.088 0.000 1.293 156 I CB 0.613 38.639 38.000 0.043 0.000 1.403 156 I HN 0.509 nan 8.210 nan 0.000 0.484 157 Y N 4.464 124.810 120.300 0.077 0.000 2.387 157 Y HA 0.156 4.706 4.550 0.000 0.000 0.330 157 Y C 1.419 177.333 175.900 0.023 0.000 1.133 157 Y CA -0.194 57.926 58.100 0.034 0.000 1.152 157 Y CB 1.321 39.795 38.460 0.024 0.000 1.215 157 Y HN 0.531 nan 8.280 nan 0.000 0.466 158 D N 1.211 121.694 120.400 0.138 0.000 2.084 158 D HA -0.162 4.478 4.640 0.000 0.000 0.199 158 D C -0.118 176.236 176.300 0.090 0.000 0.981 158 D CA 1.506 55.556 54.000 0.083 0.000 0.841 158 D CB 0.259 41.083 40.800 0.040 0.000 0.997 158 D HN 0.602 nan 8.370 nan 0.000 0.454 159 N N -0.567 118.179 118.700 0.077 0.000 3.153 159 N HA 0.337 5.077 4.740 0.000 0.000 0.208 159 N C -1.514 173.987 175.510 -0.014 0.000 1.462 159 N CA -0.121 52.954 53.050 0.042 0.000 0.754 159 N CB 1.014 39.520 38.487 0.031 0.000 1.558 159 N HN 0.148 nan 8.380 nan 0.000 0.605 160 A N 0.740 123.496 122.820 -0.107 0.000 2.261 160 A HA 0.840 5.160 4.320 0.000 0.000 0.323 160 A C 0.414 177.831 177.584 -0.277 0.000 1.107 160 A CA -0.229 51.632 52.037 -0.294 0.000 0.883 160 A CB 0.488 19.067 19.000 -0.702 0.000 1.251 160 A HN 0.531 nan 8.150 nan 0.000 0.502 161 T N -2.069 112.321 114.554 -0.275 0.000 2.948 161 T HA 0.355 4.705 4.350 0.000 0.000 0.285 161 T C 0.562 175.225 174.700 -0.062 0.000 1.019 161 T CA -0.453 61.582 62.100 -0.109 0.000 1.013 161 T CB 0.806 69.639 68.868 -0.058 0.000 1.117 161 T HN 0.451 nan 8.240 nan 0.000 0.533 162 N N 0.387 119.132 118.700 0.075 0.000 2.166 162 N HA -0.090 4.650 4.740 0.000 0.000 0.186 162 N C 1.711 177.204 175.510 -0.029 0.000 1.019 162 N CA 1.424 54.549 53.050 0.126 0.000 0.856 162 N CB -0.311 38.240 38.487 0.107 0.000 0.993 162 N HN 0.890 nan 8.380 nan 0.000 0.426 163 E N 0.312 120.453 120.200 -0.098 0.000 2.110 163 E HA -0.274 4.076 4.350 0.000 0.000 0.193 163 E C 1.833 178.269 176.600 -0.274 0.000 0.988 163 E CA 0.942 57.139 56.400 -0.339 0.000 0.804 163 E CB 0.036 29.673 29.700 -0.106 0.000 0.745 163 E HN 0.198 nan 8.360 nan 0.000 0.458 164 Q N -0.235 119.450 119.800 -0.193 0.000 2.046 164 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 164 Q C 1.670 177.563 176.000 -0.178 0.000 0.975 164 Q CA 1.851 57.538 55.803 -0.194 0.000 0.836 164 Q CB -0.564 28.023 28.738 -0.252 0.000 0.896 164 Q HN 0.431 nan 8.270 nan 0.000 0.428 165 Y N 0.172 120.341 120.300 -0.218 0.000 2.128 165 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 165 Y C 2.074 177.889 175.900 -0.142 0.000 1.154 165 Y CA 1.497 59.458 58.100 -0.233 0.000 1.149 165 Y CB -0.469 37.819 38.460 -0.285 0.000 0.976 165 Y HN 0.103 nan 8.280 nan 0.000 0.505 166 L N -0.310 120.894 121.223 -0.031 0.000 2.046 166 L HA -0.235 4.105 4.340 0.000 0.000 0.208 166 L C 2.283 179.089 176.870 -0.107 0.000 1.077 166 L CA 1.522 56.294 54.840 -0.114 0.000 0.747 166 L CB -0.558 41.326 42.059 -0.292 0.000 0.896 166 L HN 0.146 nan 8.230 nan 0.000 0.432 167 K N -0.171 120.145 120.400 -0.139 0.000 2.148 167 K HA -0.146 4.174 4.320 0.000 0.000 0.204 167 K C 1.587 178.176 176.600 -0.019 0.000 1.050 167 K CA 1.192 57.427 56.287 -0.086 0.000 0.942 167 K CB -0.163 32.282 32.500 -0.093 0.000 0.724 167 K HN 0.301 nan 8.250 nan 0.000 0.446 168 D N 0.549 120.961 120.400 0.020 0.000 2.219 168 D HA -0.099 4.541 4.640 0.000 0.000 0.205 168 D C 1.926 178.264 176.300 0.062 0.000 0.970 168 D CA 0.746 54.786 54.000 0.066 0.000 0.851 168 D CB 0.005 40.901 40.800 0.161 0.000 0.943 168 D HN -0.054 nan 8.370 nan 0.000 0.488 169 V N 1.471 121.417 119.914 0.054 0.000 2.283 169 V HA -0.181 3.939 4.120 0.000 0.000 0.243 169 V C 2.589 178.699 176.094 0.028 0.000 1.039 169 V CA 1.694 64.022 62.300 0.047 0.000 1.016 169 V CB -0.758 31.088 31.823 0.038 0.000 0.650 169 V HN 0.159 nan 8.190 nan 0.000 0.449 170 A N 0.250 123.077 122.820 0.011 0.000 1.940 170 A HA -0.294 4.026 4.320 0.000 0.000 0.219 170 A C 1.984 179.575 177.584 0.011 0.000 1.176 170 A CA 2.424 54.466 52.037 0.007 0.000 0.631 170 A CB -0.924 18.072 19.000 -0.006 0.000 0.814 170 A HN 0.713 nan 8.150 nan 0.000 0.446 171 N N -1.554 117.153 118.700 0.011 0.000 2.459 171 N HA 0.174 4.914 4.740 0.000 0.000 0.181 171 N C 1.097 176.616 175.510 0.015 0.000 1.046 171 N CA 0.546 53.603 53.050 0.012 0.000 0.904 171 N CB 0.010 38.503 38.487 0.010 0.000 0.964 171 N HN 0.659 nan 8.380 nan 0.000 0.444 172 G N 0.912 109.725 108.800 0.022 0.000 2.175 172 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 172 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 172 G C 0.955 175.869 174.900 0.024 0.000 0.982 172 G CA 0.064 45.177 45.100 0.023 0.000 0.641 172 G HN 0.281 nan 8.290 nan 0.000 0.527 173 R N 0.362 120.879 120.500 0.028 0.000 2.115 173 R HA 0.112 4.452 4.340 0.000 0.000 0.226 173 R C 1.561 177.885 176.300 0.039 0.000 1.100 173 R CA 1.668 57.783 56.100 0.024 0.000 0.980 173 R CB -0.140 30.173 30.300 0.022 0.000 0.875 173 R HN 0.658 nan 8.270 nan 0.000 0.445 174 T N -3.200 111.394 114.554 0.066 0.000 2.864 174 T HA 0.296 4.646 4.350 0.000 0.000 0.289 174 T C -0.096 174.644 174.700 0.067 0.000 1.082 174 T CA -1.033 61.118 62.100 0.085 0.000 1.009 174 T CB 2.264 71.225 68.868 0.156 0.000 1.234 174 T HN -0.216 nan 8.240 nan 0.000 0.526 175 D N -0.779 119.660 120.400 0.064 0.000 2.531 175 D HA 0.305 4.945 4.640 0.000 0.000 0.263 175 D C 0.140 176.471 176.300 0.051 0.000 1.057 175 D CA 0.410 54.441 54.000 0.051 0.000 0.909 175 D CB 1.306 42.131 40.800 0.041 0.000 1.236 175 D HN 0.373 nan 8.370 nan 0.000 0.494 176 V N 0.998 120.943 119.914 0.052 0.000 3.120 176 V HA 0.395 4.515 4.120 0.000 0.000 0.303 176 V C -2.028 174.086 176.094 0.034 0.000 1.238 176 V CA -0.741 61.585 62.300 0.042 0.000 1.008 176 V CB 2.815 34.654 31.823 0.028 0.000 1.064 176 V HN -0.139 nan 8.190 nan 0.000 0.434 177 I N 5.770 126.350 120.570 0.017 0.000 2.447 177 I HA 0.468 4.638 4.170 0.000 0.000 0.287 177 I C -0.913 175.200 176.117 -0.008 0.000 1.023 177 I CA -0.664 60.621 61.300 -0.025 0.000 1.083 177 I CB 1.524 39.482 38.000 -0.071 0.000 1.245 177 I HN 0.402 nan 8.210 nan 0.000 0.434 178 L N 6.838 128.062 121.223 0.001 0.000 2.282 178 L HA 0.575 4.915 4.340 0.000 0.000 0.288 178 L C 0.003 176.809 176.870 -0.106 0.000 1.033 178 L CA 0.301 55.190 54.840 0.081 0.000 0.807 178 L CB 0.740 42.903 42.059 0.172 0.000 1.209 178 L HN 0.629 nan 8.230 nan 0.000 0.423 179 N N 0.757 119.296 118.700 -0.268 0.000 3.179 179 N HA 0.141 4.881 4.740 0.000 0.000 0.250 179 N C -1.683 173.422 175.510 -0.675 0.000 1.507 179 N CA -0.695 51.816 53.050 -0.898 0.000 0.883 179 N CB 1.140 39.333 38.487 -0.491 0.000 1.435 179 N HN 0.536 nan 8.380 nan 0.000 0.532 180 D N -0.185 119.832 120.400 -0.638 0.000 2.443 180 D HA 0.002 4.642 4.640 0.000 0.000 0.239 180 D C 1.136 177.352 176.300 -0.140 0.000 1.136 180 D CA 0.099 54.000 54.000 -0.165 0.000 0.879 180 D CB 0.386 41.180 40.800 -0.010 0.000 1.195 180 D HN 0.405 nan 8.370 nan 0.000 0.443 181 Y N 4.229 124.323 120.300 -0.344 0.000 2.053 181 Y HA -0.323 4.227 4.550 0.000 0.000 0.277 181 Y C 1.151 176.825 175.900 -0.376 0.000 1.159 181 Y CA 1.765 59.589 58.100 -0.460 0.000 1.125 181 Y CB -0.749 37.146 38.460 -0.942 0.000 0.969 181 Y HN 0.646 nan 8.280 nan 0.000 0.492 182 Y N 0.083 120.125 120.300 -0.430 0.000 2.207 182 Y HA -0.254 4.296 4.550 0.000 0.000 0.287 182 Y C 2.560 178.355 175.900 -0.174 0.000 1.156 182 Y CA 1.717 59.557 58.100 -0.434 0.000 1.182 182 Y CB -0.899 37.316 38.460 -0.410 0.000 0.979 182 Y HN 0.167 nan 8.280 nan 0.000 0.521 183 L N -0.477 120.773 121.223 0.045 0.000 2.131 183 L HA -0.253 4.087 4.340 0.000 0.000 0.210 183 L C 2.254 179.108 176.870 -0.026 0.000 1.092 183 L CA 1.381 56.243 54.840 0.037 0.000 0.759 183 L CB -0.571 41.489 42.059 0.002 0.000 0.903 183 L HN 0.331 nan 8.230 nan 0.000 0.435 184 Q N -0.635 119.102 119.800 -0.104 0.000 2.245 184 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 184 Q C 2.273 178.216 176.000 -0.094 0.000 0.955 184 Q CA 1.807 57.559 55.803 -0.084 0.000 0.870 184 Q CB -0.139 28.556 28.738 -0.072 0.000 0.945 184 Q HN 0.645 nan 8.270 nan 0.000 0.461 185 T N -0.780 113.646 114.554 -0.214 0.000 2.867 185 T HA -0.060 4.291 4.350 0.000 0.000 0.268 185 T C 1.902 176.577 174.700 -0.042 0.000 1.057 185 T CA 0.620 62.613 62.100 -0.180 0.000 1.136 185 T CB -0.253 68.426 68.868 -0.315 0.000 0.874 185 T HN 0.136 nan 8.240 nan 0.000 0.466 186 L N 0.691 121.913 121.223 -0.002 0.000 2.156 186 L HA 0.116 4.456 4.340 0.000 0.000 0.208 186 L C 3.322 180.237 176.870 0.075 0.000 1.095 186 L CA 0.947 55.813 54.840 0.044 0.000 0.770 186 L CB -0.768 41.331 42.059 0.067 0.000 0.914 186 L HN 0.386 nan 8.230 nan 0.000 0.439 187 A N 0.224 123.098 122.820 0.089 0.000 1.877 187 A HA -0.193 4.127 4.320 0.000 0.000 0.216 187 A C 2.117 179.829 177.584 0.213 0.000 1.186 187 A CA 1.496 53.637 52.037 0.174 0.000 0.620 187 A CB -0.573 18.489 19.000 0.104 0.000 0.822 187 A HN 0.242 nan 8.150 nan 0.000 0.443 188 L N -0.320 120.970 121.223 0.113 0.000 2.046 188 L HA -0.115 4.225 4.340 0.000 0.000 0.208 188 L C 2.991 179.910 176.870 0.081 0.000 1.077 188 L CA 1.938 56.839 54.840 0.102 0.000 0.747 188 L CB -1.078 41.013 42.059 0.054 0.000 0.896 188 L HN 0.399 nan 8.230 nan 0.000 0.432 189 A N -0.868 121.977 122.820 0.042 0.000 1.972 189 A HA -0.111 4.209 4.320 0.000 0.000 0.219 189 A C 2.461 180.016 177.584 -0.049 0.000 1.169 189 A CA 1.694 53.732 52.037 0.003 0.000 0.635 189 A CB -0.759 18.239 19.000 -0.003 0.000 0.810 189 A HN 0.388 nan 8.150 nan 0.000 0.446 190 A N -1.362 121.414 122.820 -0.073 0.000 1.929 190 A HA 0.271 4.592 4.320 0.000 0.000 0.216 190 A C 0.627 177.850 177.584 -0.602 0.000 1.176 190 A CA 0.703 52.528 52.037 -0.353 0.000 0.628 190 A CB -0.270 18.482 19.000 -0.414 0.000 0.816 190 A HN 0.460 nan 8.150 nan 0.000 0.444 191 F N -0.248 119.703 119.950 0.001 0.000 2.471 191 F HA 0.312 4.839 4.527 -0.000 0.000 0.318 191 F C -1.701 174.102 175.800 0.004 0.000 1.308 191 F CA -2.058 55.943 58.000 0.002 0.000 1.162 191 F CB 1.156 40.159 39.000 0.005 0.000 1.383 191 F HN 0.097 nan 8.300 nan 0.000 0.552 192 P HA -0.147 nan 4.420 nan 0.000 0.228 192 P C 0.562 177.902 177.300 0.068 0.000 1.151 192 P CA 1.310 64.449 63.100 0.066 0.000 0.770 192 P CB 0.270 31.984 31.700 0.024 0.000 0.786 193 D N -1.745 118.707 120.400 0.086 0.000 2.379 193 D HA 0.040 4.680 4.640 0.000 0.000 0.208 193 D C 0.711 177.056 176.300 0.074 0.000 1.065 193 D CA -0.298 53.743 54.000 0.068 0.000 0.848 193 D CB -0.429 40.407 40.800 0.060 0.000 0.949 193 D HN 0.087 nan 8.370 nan 0.000 0.509 194 L N 1.783 123.067 121.223 0.102 0.000 2.436 194 L HA 0.210 4.550 4.340 0.000 0.000 0.265 194 L C 0.393 177.290 176.870 0.046 0.000 1.168 194 L CA -0.256 54.626 54.840 0.070 0.000 0.815 194 L CB 0.815 42.915 42.059 0.067 0.000 1.109 194 L HN -0.152 nan 8.230 nan 0.000 0.462 195 N N 4.242 122.958 118.700 0.027 0.000 3.103 195 N HA 0.228 4.968 4.740 0.000 0.000 0.305 195 N C -0.986 174.536 175.510 0.021 0.000 1.232 195 N CA -0.012 53.051 53.050 0.022 0.000 1.190 195 N CB -0.643 37.855 38.487 0.017 0.000 1.461 195 N HN 0.461 nan 8.380 nan 0.000 0.538 196 I N -2.964 117.622 120.570 0.027 0.000 2.994 196 I HA 0.740 4.910 4.170 0.000 0.000 0.306 196 I C -0.601 175.537 176.117 0.035 0.000 1.195 196 I CA -0.838 60.479 61.300 0.028 0.000 1.001 196 I CB 2.307 40.320 38.000 0.021 0.000 1.244 196 I HN 0.006 nan 8.210 nan 0.000 0.437 197 T N 2.796 117.373 114.554 0.038 0.000 2.733 197 T HA 0.504 4.854 4.350 0.000 0.000 0.312 197 T C -1.564 173.171 174.700 0.057 0.000 1.590 197 T CA -0.557 61.567 62.100 0.040 0.000 1.005 197 T CB 1.522 70.403 68.868 0.021 0.000 1.528 197 T HN 0.587 nan 8.240 nan 0.000 0.496 198 I N 3.513 124.127 120.570 0.072 0.000 2.371 198 I HA 0.261 4.431 4.170 0.000 0.000 0.290 198 I C 0.748 176.937 176.117 0.121 0.000 1.028 198 I CA -0.800 60.570 61.300 0.117 0.000 1.345 198 I CB 0.783 38.878 38.000 0.159 0.000 1.407 198 I HN 0.632 nan 8.210 nan 0.000 0.501 199 H N 9.539 128.647 119.070 0.063 0.000 3.070 199 H HA 0.041 4.597 4.556 0.000 0.000 0.313 199 H C -1.553 173.799 175.328 0.040 0.000 0.997 199 H CA -1.098 54.976 56.048 0.044 0.000 1.438 199 H CB 1.310 31.095 29.762 0.038 0.000 1.455 199 H HN 0.412 nan 8.280 nan 0.000 0.575 200 P HA -0.082 nan 4.420 nan 0.000 0.223 200 P C 0.248 177.620 177.300 0.120 0.000 1.151 200 P CA 0.942 64.055 63.100 0.021 0.000 0.787 200 P CB 0.676 32.329 31.700 -0.078 0.000 0.788 201 D N -0.701 119.911 120.400 0.354 0.000 2.454 201 D HA 0.162 4.802 4.640 0.000 0.000 0.214 201 D C 0.937 177.283 176.300 0.077 0.000 1.088 201 D CA 0.013 54.124 54.000 0.186 0.000 0.855 201 D CB 0.680 41.594 40.800 0.191 0.000 1.025 201 D HN 0.255 nan 8.370 nan 0.000 0.502 202 I N 1.959 122.575 120.570 0.078 0.000 2.337 202 I HA 0.125 4.295 4.170 0.000 0.000 0.291 202 I C -0.012 176.147 176.117 0.069 0.000 1.046 202 I CA 0.264 61.556 61.300 -0.014 0.000 1.324 202 I CB 0.430 38.351 38.000 -0.133 0.000 1.409 202 I HN -0.450 nan 8.210 nan 0.000 0.494 203 K N 7.297 127.713 120.400 0.027 0.000 2.535 203 K HA 0.545 4.865 4.320 0.000 0.000 0.250 203 K C -1.449 175.147 176.600 -0.007 0.000 0.948 203 K CA -0.748 55.465 56.287 -0.123 0.000 0.796 203 K CB 2.341 34.564 32.500 -0.462 0.000 1.216 203 K HN 0.475 nan 8.250 nan 0.000 0.432 207 N N -0.398 118.341 118.700 0.065 0.000 2.710 207 N HA 0.681 5.421 4.740 0.000 0.000 0.257 207 N C -1.374 174.109 175.510 -0.045 0.000 1.327 207 N CA -1.057 51.992 53.050 -0.001 0.000 0.861 207 N CB 2.245 40.728 38.487 -0.006 0.000 1.532 207 N HN 0.691 nan 8.380 nan 0.000 0.499 208 K N -0.480 119.823 120.400 -0.161 0.000 2.527 208 K HA 0.621 4.941 4.320 0.000 0.000 0.260 208 K C -1.527 174.866 176.600 -0.345 0.000 0.937 208 K CA -0.878 55.201 56.287 -0.346 0.000 0.826 208 K CB 1.935 34.095 32.500 -0.567 0.000 1.359 208 K HN 0.486 nan 8.250 nan 0.000 0.434 209 Q N 0.374 119.950 119.800 -0.374 0.000 2.348 209 Q HA 0.829 5.169 4.340 0.000 0.000 0.271 209 Q C -1.277 174.363 176.000 -0.601 0.000 1.067 209 Q CA -0.626 54.979 55.803 -0.330 0.000 0.839 209 Q CB 2.418 31.080 28.738 -0.126 0.000 1.354 209 Q HN 0.879 nan 8.270 nan 0.000 0.447 210 A N 0.576 123.094 122.820 -0.503 0.000 2.588 210 A HA 0.701 5.021 4.320 0.000 0.000 0.290 210 A C -1.861 175.650 177.584 -0.122 0.000 1.136 210 A CA -0.719 50.916 52.037 -0.669 0.000 0.681 210 A CB 0.794 19.600 19.000 -0.322 0.000 1.282 210 A HN 0.586 nan 8.150 nan 0.000 0.421 211 L N 1.046 122.301 121.223 0.054 0.000 2.367 211 L HA 0.544 4.884 4.340 0.000 0.000 0.275 211 L C -0.112 176.805 176.870 0.078 0.000 1.129 211 L CA 0.432 55.387 54.840 0.191 0.000 0.839 211 L CB 0.837 43.043 42.059 0.244 0.000 1.133 211 L HN 0.537 nan 8.230 nan 0.000 0.453 215 K N 0.860 121.286 120.400 0.044 0.000 2.281 215 K HA -0.111 4.209 4.320 0.000 0.000 0.203 215 K C 1.205 177.810 176.600 0.008 0.000 1.046 215 K CA 2.259 58.551 56.287 0.009 0.000 0.938 215 K CB 0.073 32.546 32.500 -0.045 0.000 0.737 215 K HN 0.567 nan 8.250 nan 0.000 0.458 216 S N -0.241 115.464 115.700 0.008 0.000 2.489 216 S HA 0.008 4.478 4.470 0.000 0.000 0.228 216 S C 0.846 175.462 174.600 0.028 0.000 0.995 216 S CA 0.202 58.410 58.200 0.012 0.000 0.934 216 S CB -0.060 63.145 63.200 0.008 0.000 0.771 216 S HN 0.187 nan 8.310 nan 0.000 0.522 217 N N 2.175 120.898 118.700 0.038 0.000 3.111 217 N HA 0.458 5.198 4.740 0.000 0.000 0.302 217 N C 1.092 176.627 175.510 0.041 0.000 1.317 217 N CA 0.351 53.433 53.050 0.054 0.000 1.151 217 N CB 0.075 38.601 38.487 0.065 0.000 1.456 217 N HN 0.540 nan 8.380 nan 0.000 0.547 218 A N 0.207 123.043 122.820 0.027 0.000 1.972 218 A HA -0.118 4.202 4.320 0.000 0.000 0.219 218 A C 2.220 179.793 177.584 -0.019 0.000 1.169 218 A CA 1.744 53.786 52.037 0.007 0.000 0.635 218 A CB -0.362 18.641 19.000 0.006 0.000 0.810 218 A HN 0.422 nan 8.150 nan 0.000 0.446 219 A N -0.388 122.431 122.820 -0.002 0.000 1.873 219 A HA -0.006 4.314 4.320 0.000 0.000 0.215 219 A C 2.124 179.605 177.584 -0.172 0.000 1.186 219 A CA 1.685 53.684 52.037 -0.064 0.000 0.616 219 A CB -0.635 18.403 19.000 0.064 0.000 0.823 219 A HN 0.738 nan 8.150 nan 0.000 0.442 220 L N -0.107 121.123 121.223 0.011 0.000 2.046 220 L HA -0.202 4.138 4.340 0.000 0.000 0.208 220 L C 2.483 179.308 176.870 -0.075 0.000 1.077 220 L CA 2.678 57.540 54.840 0.036 0.000 0.747 220 L CB -0.845 41.325 42.059 0.184 0.000 0.896 220 L HN 0.605 nan 8.230 nan 0.000 0.432 221 Q N -0.382 119.397 119.800 -0.035 0.000 2.077 221 Q HA -0.314 4.026 4.340 0.000 0.000 0.206 221 Q C 2.386 178.345 176.000 -0.070 0.000 0.989 221 Q CA 2.374 58.162 55.803 -0.026 0.000 0.853 221 Q CB -0.177 28.562 28.738 0.001 0.000 0.907 221 Q HN 0.582 nan 8.270 nan 0.000 0.418 222 K N 0.131 120.460 120.400 -0.118 0.000 2.097 222 K HA -0.095 4.225 4.320 0.000 0.000 0.205 222 K C 0.611 177.086 176.600 -0.209 0.000 1.050 222 K CA 0.632 56.836 56.287 -0.139 0.000 0.938 222 K CB 0.186 32.599 32.500 -0.145 0.000 0.718 222 K HN -0.047 nan 8.250 nan 0.000 0.442 226 E N 1.375 121.549 120.200 -0.044 0.000 2.051 226 E HA -0.015 4.335 4.350 0.000 0.000 0.192 226 E C 1.712 178.302 176.600 -0.018 0.000 0.991 226 E CA 1.507 57.882 56.400 -0.041 0.000 0.799 226 E CB 0.032 29.684 29.700 -0.081 0.000 0.748 226 E HN 0.392 nan 8.360 nan 0.000 0.449 227 A N 0.802 123.611 122.820 -0.018 0.000 1.929 227 A HA -0.107 4.213 4.320 0.000 0.000 0.216 227 A C 2.142 179.736 177.584 0.018 0.000 1.176 227 A CA 0.813 52.852 52.037 0.003 0.000 0.628 227 A CB -0.487 18.517 19.000 0.006 0.000 0.816 227 A HN 0.131 nan 8.150 nan 0.000 0.444 228 L N -0.594 120.648 121.223 0.031 0.000 2.083 228 L HA -0.185 4.155 4.340 0.000 0.000 0.209 228 L C 2.624 179.531 176.870 0.061 0.000 1.083 228 L CA 1.871 56.745 54.840 0.058 0.000 0.752 228 L CB -0.340 41.783 42.059 0.107 0.000 0.899 228 L HN 0.484 nan 8.230 nan 0.000 0.433 229 K N 0.573 121.001 120.400 0.047 0.000 2.057 229 K HA -0.165 4.155 4.320 0.000 0.000 0.206 229 K C 1.163 177.784 176.600 0.035 0.000 1.050 229 K CA 0.744 57.057 56.287 0.043 0.000 0.935 229 K CB 0.066 32.583 32.500 0.028 0.000 0.715 229 K HN 0.236 nan 8.250 nan 0.000 0.439 233 K N 1.281 121.706 120.400 0.041 0.000 2.167 233 K HA 0.040 4.360 4.320 0.000 0.000 0.203 233 K C 0.867 177.484 176.600 0.029 0.000 1.052 233 K CA 1.554 57.859 56.287 0.031 0.000 0.956 233 K CB -0.129 32.386 32.500 0.025 0.000 0.735 233 K HN 0.583 nan 8.250 nan 0.000 0.451 234 D N -0.775 119.643 120.400 0.030 0.000 2.328 234 D HA 0.056 4.696 4.640 0.000 0.000 0.221 234 D C 0.994 177.312 176.300 0.031 0.000 1.072 234 D CA 0.519 54.535 54.000 0.027 0.000 0.850 234 D CB 0.400 41.214 40.800 0.024 0.000 0.922 234 D HN 0.229 nan 8.370 nan 0.000 0.516 235 G N -0.331 108.492 108.800 0.039 0.000 2.176 235 G HA2 -0.364 3.596 3.960 0.000 0.000 0.253 235 G HA3 -0.364 3.596 3.960 0.000 0.000 0.253 235 G C 1.336 176.269 174.900 0.055 0.000 0.979 235 G CA 0.473 45.599 45.100 0.045 0.000 0.641 235 G HN 0.322 nan 8.290 nan 0.000 0.530 236 S N -0.037 115.695 115.700 0.054 0.000 2.368 236 S HA 0.017 4.487 4.470 0.000 0.000 0.225 236 S C 2.415 177.068 174.600 0.088 0.000 1.030 236 S CA 1.387 59.622 58.200 0.058 0.000 0.999 236 S CB -0.203 63.022 63.200 0.041 0.000 0.844 236 S HN 0.483 nan 8.310 nan 0.000 0.459 237 L N 0.951 122.235 121.223 0.101 0.000 1.994 237 L HA -0.143 4.197 4.340 0.000 0.000 0.208 237 L C 2.741 179.739 176.870 0.213 0.000 1.071 237 L CA 1.385 56.325 54.840 0.167 0.000 0.745 237 L CB -1.266 40.897 42.059 0.173 0.000 0.892 237 L HN 0.310 nan 8.230 nan 0.000 0.431 238 T N -0.667 113.968 114.554 0.135 0.000 2.759 238 T HA -0.258 4.092 4.350 0.000 0.000 0.269 238 T C 1.885 176.648 174.700 0.104 0.000 1.042 238 T CA 1.601 63.760 62.100 0.099 0.000 1.140 238 T CB -0.130 68.775 68.868 0.061 0.000 0.864 238 T HN 0.240 nan 8.240 nan 0.000 0.455 239 K N 0.695 121.155 120.400 0.101 0.000 2.026 239 K HA -0.027 4.293 4.320 0.000 0.000 0.208 239 K C 2.212 178.888 176.600 0.127 0.000 1.048 239 K CA 1.171 57.509 56.287 0.085 0.000 0.929 239 K CB -0.294 32.245 32.500 0.065 0.000 0.713 239 K HN 0.278 nan 8.250 nan 0.000 0.439 240 L N 0.423 121.771 121.223 0.208 0.000 2.093 240 L HA -0.158 4.182 4.340 0.000 0.000 0.208 240 L C 2.694 179.873 176.870 0.515 0.000 1.085 240 L CA 1.224 56.273 54.840 0.347 0.000 0.755 240 L CB -0.480 41.777 42.059 0.330 0.000 0.904 240 L HN 0.313 nan 8.230 nan 0.000 0.435 241 S N 0.180 116.133 115.700 0.422 0.000 2.356 241 S HA -0.216 4.254 4.470 0.000 0.000 0.223 241 S C 2.005 176.697 174.600 0.153 0.000 1.032 241 S CA 1.463 59.754 58.200 0.151 0.000 1.005 241 S CB -0.038 63.097 63.200 -0.108 0.000 0.867 241 S HN 0.326 nan 8.310 nan 0.000 0.449 242 K N 0.629 121.083 120.400 0.089 0.000 2.147 242 K HA -0.157 4.163 4.320 0.000 0.000 0.205 242 K C 2.493 179.093 176.600 -0.000 0.000 1.049 242 K CA 1.485 57.797 56.287 0.043 0.000 0.936 242 K CB -0.220 32.295 32.500 0.025 0.000 0.722 242 K HN 0.583 nan 8.250 nan 0.000 0.446 243 Q N 0.031 119.811 119.800 -0.033 0.000 2.079 243 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 243 Q C 1.375 177.133 176.000 -0.404 0.000 0.974 243 Q CA 1.506 57.166 55.803 -0.237 0.000 0.840 243 Q CB 0.078 28.606 28.738 -0.350 0.000 0.898 243 Q HN 0.257 nan 8.270 nan 0.000 0.430 244 F N -1.442 118.474 119.950 -0.056 0.000 2.698 244 F HA 0.161 4.688 4.527 0.000 0.000 0.295 244 F C 0.489 175.947 175.800 -0.570 0.000 1.124 244 F CA 0.172 58.004 58.000 -0.280 0.000 1.426 244 F CB 0.586 39.408 39.000 -0.297 0.000 1.120 244 F HN -0.015 nan 8.300 nan 0.000 0.583 245 F N 0.136 120.058 119.950 -0.047 0.000 2.908 245 F HA 0.263 4.790 4.527 0.000 0.000 0.328 245 F C 0.566 176.312 175.800 -0.090 0.000 1.211 245 F CA -0.934 56.990 58.000 -0.128 0.000 1.291 245 F CB -0.631 38.201 39.000 -0.280 0.000 0.962 245 F HN -0.167 nan 8.300 nan 0.000 0.505 246 N N 2.527 121.242 118.700 0.026 0.000 2.686 246 N HA -0.297 4.443 4.740 0.000 0.000 0.261 246 N C 0.323 175.851 175.510 0.029 0.000 1.001 246 N CA 0.953 54.010 53.050 0.012 0.000 0.764 246 N CB -0.399 38.096 38.487 0.013 0.000 0.898 246 N HN 0.322 nan 8.380 nan 0.000 0.544 247 K N -4.726 115.688 120.400 0.024 0.000 3.553 247 K HA -0.185 4.135 4.320 0.000 0.000 0.303 247 K C 0.262 176.884 176.600 0.037 0.000 1.327 247 K CA 1.407 57.708 56.287 0.024 0.000 0.983 247 K CB -2.256 30.255 32.500 0.018 0.000 1.275 247 K HN 0.681 nan 8.250 nan 0.000 0.453 248 A N 1.541 124.392 122.820 0.051 0.000 2.322 248 A HA 0.426 4.746 4.320 0.000 0.000 0.269 248 A C -0.142 177.403 177.584 -0.064 0.000 1.094 248 A CA 0.039 52.100 52.037 0.040 0.000 0.807 248 A CB 0.591 19.652 19.000 0.102 0.000 1.047 248 A HN 0.147 nan 8.150 nan 0.000 0.487 249 D N 1.569 121.922 120.400 -0.077 0.000 2.462 249 D HA 0.277 4.917 4.640 0.000 0.000 0.249 249 D C 0.818 176.970 176.300 -0.247 0.000 1.117 249 D CA -0.152 53.771 54.000 -0.129 0.000 0.900 249 D CB 0.937 41.722 40.800 -0.026 0.000 1.039 249 D HN 0.333 nan 8.370 nan 0.000 0.516 250 V N 1.893 121.453 119.914 -0.589 0.000 3.510 250 V HA -0.007 4.113 4.120 0.000 0.000 0.270 250 V C 1.534 177.511 176.094 -0.195 0.000 1.201 250 V CA 1.350 63.214 62.300 -0.725 0.000 1.166 250 V CB -0.667 30.266 31.823 -1.483 0.000 0.825 250 V HN 0.454 nan 8.190 nan 0.000 0.484 251 S N -0.509 115.162 115.700 -0.047 0.000 2.561 251 S HA 0.165 4.635 4.470 0.000 0.000 0.225 251 S C 0.704 175.432 174.600 0.213 0.000 0.977 251 S CA 0.011 58.328 58.200 0.197 0.000 0.926 251 S CB -0.410 62.923 63.200 0.222 0.000 0.769 251 S HN 0.759 nan 8.310 nan 0.000 0.533 252 K N 1.364 121.796 120.400 0.053 0.000 2.324 252 K HA 0.369 4.689 4.320 0.000 0.000 0.253 252 K C -0.752 175.708 176.600 -0.233 0.000 0.932 252 K CA -0.744 55.464 56.287 -0.132 0.000 0.799 252 K CB 1.801 34.260 32.500 -0.069 0.000 1.154 252 K HN 0.056 nan 8.250 nan 0.000 0.425 253 K N 3.334 123.380 120.400 -0.591 0.000 2.401 253 K HA 0.110 4.430 4.320 0.000 0.000 0.278 253 K C -0.459 176.074 176.600 -0.112 0.000 1.018 253 K CA -0.070 55.976 56.287 -0.402 0.000 0.981 253 K CB 0.397 32.586 32.500 -0.520 0.000 0.933 253 K HN 0.522 nan 8.250 nan 0.000 0.477 254 I N 3.817 124.403 120.570 0.026 0.000 2.352 254 I HA -0.035 4.135 4.170 0.000 0.000 0.290 254 I C 0.110 176.228 176.117 0.000 0.000 1.036 254 I CA -0.355 60.977 61.300 0.052 0.000 1.336 254 I CB 0.921 39.015 38.000 0.157 0.000 1.407 254 I HN 0.642 nan 8.210 nan 0.000 0.497 255 D N 6.954 127.336 120.400 -0.030 0.000 2.398 255 D HA 0.399 5.039 4.640 0.000 0.000 0.250 255 D C -0.368 175.888 176.300 -0.073 0.000 1.287 255 D CA 0.159 54.129 54.000 -0.051 0.000 0.992 255 D CB 0.312 41.085 40.800 -0.044 0.000 1.071 255 D HN 0.605 nan 8.370 nan 0.000 0.514 256 A N 3.166 125.917 122.820 -0.115 0.000 2.527 256 A HA 0.399 4.719 4.320 0.000 0.000 0.293 256 A C -0.627 176.837 177.584 -0.200 0.000 1.117 256 A CA -0.882 51.045 52.037 -0.184 0.000 0.723 256 A CB 1.357 20.171 19.000 -0.311 0.000 1.313 256 A HN 0.398 nan 8.150 nan 0.000 0.411 257 D N 1.755 122.038 120.400 -0.195 0.000 2.470 257 D HA 0.344 4.984 4.640 0.000 0.000 0.226 257 D C -0.718 175.455 176.300 -0.211 0.000 1.196 257 D CA 0.372 54.277 54.000 -0.158 0.000 0.979 257 D CB 0.165 40.898 40.800 -0.112 0.000 1.059 257 D HN 0.160 nan 8.370 nan 0.000 0.515 258 V N 3.821 123.602 119.914 -0.222 0.000 2.407 258 V HA 0.199 4.319 4.120 0.000 0.000 0.278 258 V C 0.500 176.533 176.094 -0.101 0.000 1.037 258 V CA -0.790 61.368 62.300 -0.236 0.000 0.900 258 V CB 1.563 33.211 31.823 -0.292 0.000 0.983 258 V HN 0.409 nan 8.190 nan 0.000 0.459 259 Q N 3.092 122.863 119.800 -0.048 0.000 2.261 259 Q HA 0.205 4.545 4.340 0.000 0.000 0.252 259 Q C -0.719 175.319 176.000 0.063 0.000 0.915 259 Q CA -0.563 55.250 55.803 0.017 0.000 0.915 259 Q CB 0.984 29.746 28.738 0.040 0.000 1.204 259 Q HN 0.700 nan 8.270 nan 0.000 0.421 260 D N 2.391 122.822 120.400 0.052 0.000 2.255 260 D HA 0.301 4.941 4.640 0.000 0.000 0.249 260 D C -0.804 175.548 176.300 0.088 0.000 1.078 260 D CA -0.027 54.011 54.000 0.063 0.000 0.896 260 D CB 1.618 42.439 40.800 0.035 0.000 1.194 260 D HN 0.260 nan 8.370 nan 0.000 0.429 261 V N 1.905 121.878 119.914 0.098 0.000 2.914 261 V HA 0.168 4.288 4.120 0.000 0.000 0.314 261 V C -0.053 176.068 176.094 0.046 0.000 1.084 261 V CA -0.964 61.393 62.300 0.095 0.000 0.963 261 V CB 2.296 34.206 31.823 0.145 0.000 1.025 261 V HN 0.420 nan 8.190 nan 0.000 0.432 262 D N 0.000 120.409 120.400 0.014 0.000 6.856 262 D HA 0.000 4.640 4.640 0.000 0.000 0.175 262 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 262 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 262 D HN 0.000 nan 8.370 nan 0.000 0.683