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 1ima_1_A DATA FIRST_RESID 5 DATA SEQUENCE WQECMDYAVT LARQAGEVVc EAIKNEMNVM LKSSPVDLVT ATDQKVEKML DATA SEQUENCE ISSIKEKYPS HSFIGEESVA AGEKSILTDN PTWIIDPIDG TTNFVHRFPF DATA SEQUENCE VAVSIGFAVN KKIEFGVVYS cVEGKMYTAR KGKGAFCNGQ KLQVSQQEDI DATA SEQUENCE TKSLLVTELG SSRTPETVRM VLSNMEKLFC IPVHGIRSVG TAAVNMCLVA DATA SEQUENCE TGGADAYYEM GIHCWDVAGA GIIVTEAGGV LMDVTGGPFD LMSRRVIAAN DATA SEQUENCE NRILAERIAK EIQVIPLQRD DED 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.498 176.519 -0.036 0.000 1.175 5 W CA 0.000 57.382 57.345 0.062 0.000 1.226 5 W CB 0.000 29.575 29.460 0.192 0.000 1.126 6 Q N 1.870 121.736 119.800 0.110 0.000 2.224 6 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 6 Q C 1.960 177.952 176.000 -0.014 0.000 0.970 6 Q CA 2.188 57.995 55.803 0.006 0.000 0.865 6 Q CB -0.046 28.692 28.738 -0.000 0.000 0.922 6 Q HN 0.405 nan 8.270 nan 0.000 0.445 7 E N -1.110 119.121 120.200 0.052 0.000 2.047 7 E HA -0.159 4.191 4.350 0.000 0.000 0.191 7 E C 1.781 178.488 176.600 0.179 0.000 0.987 7 E CA 1.284 57.748 56.400 0.106 0.000 0.799 7 E CB -0.084 29.699 29.700 0.138 0.000 0.752 7 E HN 0.481 nan 8.360 nan 0.000 0.449 8 C N 0.855 120.252 119.300 0.162 0.000 2.413 8 C HA -0.147 4.313 4.460 0.000 0.000 0.277 8 C C 2.785 177.769 174.990 -0.009 0.000 1.265 8 C CA 0.903 60.007 59.018 0.143 0.000 1.752 8 C CB -0.951 26.685 27.740 -0.173 0.000 1.998 8 C HN 0.554 nan 8.230 nan 0.000 0.489 9 M N 0.984 120.314 119.600 -0.451 0.000 2.077 9 M HA -0.125 4.355 4.480 0.000 0.000 0.261 9 M C 1.752 177.854 176.300 -0.330 0.000 1.070 9 M CA 1.902 56.644 55.300 -0.929 0.000 1.125 9 M CB -0.408 31.610 32.600 -0.970 0.000 1.339 9 M HN 0.215 nan 8.290 nan 0.000 0.409 10 D N -0.427 119.891 120.400 -0.136 0.000 2.158 10 D HA -0.212 4.428 4.640 0.000 0.000 0.197 10 D C 1.656 178.008 176.300 0.087 0.000 0.995 10 D CA 1.254 55.239 54.000 -0.025 0.000 0.846 10 D CB -0.466 40.340 40.800 0.011 0.000 0.941 10 D HN 0.444 nan 8.370 nan 0.000 0.456 11 Y N 1.364 121.686 120.300 0.037 0.000 2.145 11 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 11 Y C 2.276 178.252 175.900 0.127 0.000 1.145 11 Y CA 1.300 59.474 58.100 0.123 0.000 1.148 11 Y CB -0.747 37.884 38.460 0.285 0.000 0.981 11 Y HN -0.043 nan 8.280 nan 0.000 0.507 12 A N -0.717 122.194 122.820 0.150 0.000 1.908 12 A HA -0.192 4.128 4.320 0.000 0.000 0.218 12 A C 2.409 180.006 177.584 0.022 0.000 1.181 12 A CA 2.270 54.408 52.037 0.168 0.000 0.627 12 A CB -1.353 17.860 19.000 0.356 0.000 0.818 12 A HN 0.314 nan 8.150 nan 0.000 0.445 13 V N -0.507 119.387 119.914 -0.033 0.000 2.407 13 V HA -0.211 3.909 4.120 0.000 0.000 0.248 13 V C 2.717 178.749 176.094 -0.104 0.000 1.055 13 V CA 2.420 64.685 62.300 -0.058 0.000 1.049 13 V CB -1.179 30.600 31.823 -0.073 0.000 0.662 13 V HN 0.614 nan 8.190 nan 0.000 0.455 14 T N 0.204 114.696 114.554 -0.104 0.000 2.737 14 T HA -0.114 4.236 4.350 0.000 0.000 0.265 14 T C 1.890 176.494 174.700 -0.161 0.000 1.038 14 T CA 1.219 63.248 62.100 -0.119 0.000 1.144 14 T CB -0.282 68.546 68.868 -0.066 0.000 0.866 14 T HN 0.149 nan 8.240 nan 0.000 0.434 15 L N 1.288 122.371 121.223 -0.234 0.000 2.012 15 L HA 0.017 4.357 4.340 0.000 0.000 0.210 15 L C 2.736 179.547 176.870 -0.099 0.000 1.073 15 L CA 1.698 56.409 54.840 -0.214 0.000 0.748 15 L CB -1.268 40.609 42.059 -0.303 0.000 0.891 15 L HN 0.254 nan 8.230 nan 0.000 0.431 16 A N -1.251 121.533 122.820 -0.060 0.000 1.969 16 A HA -0.198 4.122 4.320 0.000 0.000 0.218 16 A C 2.518 180.060 177.584 -0.071 0.000 1.169 16 A CA 1.453 53.497 52.037 0.011 0.000 0.635 16 A CB -0.485 18.565 19.000 0.083 0.000 0.810 16 A HN 0.376 nan 8.150 nan 0.000 0.445 17 R N -0.684 119.655 120.500 -0.268 0.000 2.090 17 R HA -0.111 4.229 4.340 0.000 0.000 0.228 17 R C 2.315 178.518 176.300 -0.161 0.000 1.110 17 R CA 1.520 57.329 56.100 -0.484 0.000 0.973 17 R CB -0.253 29.775 30.300 -0.454 0.000 0.869 17 R HN 0.673 nan 8.270 nan 0.000 0.440 18 Q N -0.342 119.401 119.800 -0.095 0.000 2.020 18 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 18 Q C 2.061 178.070 176.000 0.015 0.000 0.982 18 Q CA 2.007 57.789 55.803 -0.035 0.000 0.838 18 Q CB -0.125 28.583 28.738 -0.051 0.000 0.899 18 Q HN 0.444 nan 8.270 nan 0.000 0.423 19 A N 0.240 123.073 122.820 0.022 0.000 1.972 19 A HA -0.100 4.220 4.320 0.000 0.000 0.219 19 A C 2.192 179.842 177.584 0.111 0.000 1.169 19 A CA 1.538 53.604 52.037 0.048 0.000 0.635 19 A CB -1.050 17.971 19.000 0.036 0.000 0.810 19 A HN 0.536 nan 8.150 nan 0.000 0.446 20 G N -0.530 108.404 108.800 0.223 0.000 2.422 20 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 20 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 20 G C 1.410 176.458 174.900 0.247 0.000 1.146 20 G CA 1.018 46.332 45.100 0.358 0.000 0.769 20 G HN 0.649 nan 8.290 nan 0.000 0.547 21 E N -0.234 120.083 120.200 0.195 0.000 2.051 21 E HA -0.105 4.245 4.350 0.000 0.000 0.192 21 E C 2.775 179.430 176.600 0.091 0.000 0.991 21 E CA 1.081 57.555 56.400 0.123 0.000 0.799 21 E CB -0.125 29.622 29.700 0.077 0.000 0.748 21 E HN 0.279 nan 8.360 nan 0.000 0.449 22 V N 0.714 120.673 119.914 0.074 0.000 2.255 22 V HA -0.276 3.844 4.120 0.000 0.000 0.247 22 V C 2.345 178.494 176.094 0.093 0.000 1.051 22 V CA 1.548 63.887 62.300 0.064 0.000 1.018 22 V CB -0.505 31.340 31.823 0.038 0.000 0.641 22 V HN 0.158 nan 8.190 nan 0.000 0.445 23 V N -1.358 118.612 119.914 0.092 0.000 2.332 23 V HA -0.307 3.813 4.120 0.000 0.000 0.248 23 V C 2.334 178.569 176.094 0.234 0.000 1.055 23 V CA 2.369 64.746 62.300 0.127 0.000 1.038 23 V CB -0.622 31.229 31.823 0.046 0.000 0.651 23 V HN 0.666 nan 8.190 nan 0.000 0.450 24 c N -0.812 117.877 118.600 0.148 0.000 2.562 24 c HA 0.042 4.612 4.570 0.000 0.000 0.266 24 c C 2.496 176.634 174.090 0.080 0.000 1.382 24 c CA 0.228 56.624 56.329 0.113 0.000 1.742 24 c CB -0.961 41.588 42.510 0.065 0.000 1.812 24 c HN 0.595 nan 8.230 nan 0.000 0.559 25 E N 0.762 121.013 120.200 0.085 0.000 2.102 25 E HA -0.025 4.325 4.350 0.000 0.000 0.190 25 E C 2.313 178.948 176.600 0.057 0.000 0.971 25 E CA 0.793 57.226 56.400 0.055 0.000 0.821 25 E CB -0.022 29.706 29.700 0.048 0.000 0.777 25 E HN 0.567 nan 8.360 nan 0.000 0.460 26 A N 1.604 124.492 122.820 0.113 0.000 1.940 26 A HA -0.194 4.126 4.320 0.000 0.000 0.219 26 A C 2.126 179.715 177.584 0.007 0.000 1.176 26 A CA 1.010 53.127 52.037 0.135 0.000 0.631 26 A CB -0.646 18.539 19.000 0.309 0.000 0.814 26 A HN 0.387 nan 8.150 nan 0.000 0.446 27 I N -1.025 119.538 120.570 -0.012 0.000 2.567 27 I HA -0.220 3.950 4.170 0.000 0.000 0.257 27 I C 1.819 177.808 176.117 -0.214 0.000 1.184 27 I CA 1.364 62.480 61.300 -0.305 0.000 1.451 27 I CB -0.071 37.855 38.000 -0.123 0.000 1.089 27 I HN 0.284 nan 8.210 nan 0.000 0.441 28 K N 0.292 120.631 120.400 -0.102 0.000 2.418 28 K HA 0.059 4.379 4.320 0.000 0.000 0.195 28 K C 0.165 176.718 176.600 -0.079 0.000 1.035 28 K CA 0.277 56.517 56.287 -0.079 0.000 1.003 28 K CB -0.008 32.467 32.500 -0.042 0.000 0.793 28 K HN 0.452 nan 8.250 nan 0.000 0.494 29 N N 0.847 119.494 118.700 -0.088 0.000 2.471 29 N HA 0.068 4.808 4.740 0.000 0.000 0.288 29 N C -1.064 174.392 175.510 -0.089 0.000 1.220 29 N CA -0.849 52.162 53.050 -0.065 0.000 0.893 29 N CB 1.198 39.666 38.487 -0.032 0.000 1.256 29 N HN 0.073 nan 8.380 nan 0.000 0.534 30 E N 0.728 120.891 120.200 -0.062 0.000 2.392 30 E HA 0.198 4.548 4.350 0.000 0.000 0.264 30 E C -1.027 175.540 176.600 -0.054 0.000 1.024 30 E CA 0.155 56.517 56.400 -0.064 0.000 0.903 30 E CB 0.547 30.222 29.700 -0.042 0.000 0.963 30 E HN 0.313 nan 8.360 nan 0.000 0.432 31 M N 2.393 121.956 119.600 -0.061 0.000 2.528 31 M HA 0.243 4.723 4.480 0.000 0.000 0.321 31 M C -0.891 175.401 176.300 -0.013 0.000 1.153 31 M CA -0.841 54.447 55.300 -0.020 0.000 0.951 31 M CB 1.882 34.475 32.600 -0.011 0.000 1.705 31 M HN 0.548 nan 8.290 nan 0.000 0.451 32 N N 0.418 119.122 118.700 0.007 0.000 2.419 32 N HA 0.548 5.288 4.740 0.000 0.000 0.264 32 N C -1.365 174.156 175.510 0.019 0.000 1.031 32 N CA -0.788 52.265 53.050 0.006 0.000 0.951 32 N CB 0.910 39.400 38.487 0.006 0.000 1.101 32 N HN 0.410 nan 8.380 nan 0.000 0.488 33 V N 2.636 122.557 119.914 0.012 0.000 2.481 33 V HA 0.395 4.515 4.120 0.000 0.000 0.286 33 V C 0.176 176.283 176.094 0.021 0.000 1.042 33 V CA -0.457 61.857 62.300 0.023 0.000 0.928 33 V CB 0.934 32.763 31.823 0.010 0.000 0.986 33 V HN 0.760 nan 8.190 nan 0.000 0.462 34 M N 4.589 124.205 119.600 0.027 0.000 2.535 34 M HA 0.587 5.067 4.480 0.000 0.000 0.314 34 M C -0.951 175.364 176.300 0.025 0.000 1.153 34 M CA -0.370 54.942 55.300 0.021 0.000 0.924 34 M CB 2.237 34.846 32.600 0.015 0.000 1.710 34 M HN 0.390 nan 8.290 nan 0.000 0.451 35 L N 1.606 122.842 121.223 0.022 0.000 2.379 35 L HA 0.463 4.803 4.340 0.000 0.000 0.269 35 L C 0.524 177.407 176.870 0.021 0.000 1.084 35 L CA -0.583 54.273 54.840 0.025 0.000 0.802 35 L CB 0.904 42.977 42.059 0.025 0.000 1.175 35 L HN 0.774 nan 8.230 nan 0.000 0.448 36 K N 0.566 120.980 120.400 0.025 0.000 3.623 36 K HA 0.132 4.452 4.320 0.000 0.000 0.187 36 K C 1.624 178.239 176.600 0.025 0.000 1.136 36 K CA 0.694 56.993 56.287 0.020 0.000 1.555 36 K CB -0.135 32.377 32.500 0.019 0.000 2.144 36 K HN 0.676 nan 8.250 nan 0.000 0.483 37 S N 0.595 116.315 115.700 0.034 0.000 2.527 37 S HA 0.010 4.480 4.470 0.000 0.000 0.222 37 S C 0.861 175.481 174.600 0.034 0.000 0.985 37 S CA 0.090 58.311 58.200 0.035 0.000 0.921 37 S CB -0.127 63.100 63.200 0.046 0.000 0.772 37 S HN 0.393 nan 8.310 nan 0.000 0.529 38 S N -0.102 115.619 115.700 0.036 0.000 2.656 38 S HA 0.569 5.039 4.470 0.000 0.000 0.273 38 S C -3.077 171.543 174.600 0.033 0.000 1.168 38 S CA -1.155 57.065 58.200 0.033 0.000 0.817 38 S CB 0.956 64.178 63.200 0.036 0.000 1.146 38 S HN -0.059 nan 8.310 nan 0.000 0.475 39 P HA 0.078 nan 4.420 nan 0.000 0.229 39 P C 1.183 178.507 177.300 0.040 0.000 1.160 39 P CA 0.865 63.983 63.100 0.031 0.000 0.777 39 P CB -0.108 31.608 31.700 0.026 0.000 0.814 40 V N -4.999 114.940 119.914 0.042 0.000 3.528 40 V HA 0.291 4.411 4.120 0.000 0.000 0.294 40 V C 0.269 176.398 176.094 0.059 0.000 1.404 40 V CA -0.016 62.313 62.300 0.049 0.000 1.065 40 V CB -0.516 31.330 31.823 0.038 0.000 0.904 40 V HN -0.152 nan 8.190 nan 0.000 0.435 41 D N 1.973 122.408 120.400 0.058 0.000 2.456 41 D HA 0.473 5.113 4.640 0.000 0.000 0.219 41 D C -0.220 176.116 176.300 0.060 0.000 1.126 41 D CA -0.069 53.971 54.000 0.066 0.000 0.890 41 D CB 0.312 41.151 40.800 0.066 0.000 1.025 41 D HN 0.487 nan 8.370 nan 0.000 0.511 42 L N 2.365 123.629 121.223 0.069 0.000 2.352 42 L HA 0.783 5.123 4.340 0.000 0.000 0.269 42 L C -0.228 176.675 176.870 0.055 0.000 1.034 42 L CA -1.284 53.595 54.840 0.065 0.000 0.806 42 L CB 1.851 43.961 42.059 0.084 0.000 1.244 42 L HN 0.074 nan 8.230 nan 0.000 0.447 43 V N 0.197 120.139 119.914 0.046 0.000 3.077 43 V HA 0.631 4.751 4.120 0.000 0.000 0.299 43 V C -0.513 175.606 176.094 0.042 0.000 1.276 43 V CA -0.020 62.296 62.300 0.027 0.000 0.993 43 V CB 2.669 34.491 31.823 -0.001 0.000 1.076 43 V HN 1.017 nan 8.190 nan 0.000 0.434 44 T N 2.526 117.106 114.554 0.044 0.000 2.883 44 T HA 0.766 5.116 4.350 0.000 0.000 0.284 44 T C 1.134 175.854 174.700 0.033 0.000 1.041 44 T CA 0.026 62.169 62.100 0.071 0.000 1.007 44 T CB 1.731 70.711 68.868 0.186 0.000 1.220 44 T HN 1.454 nan 8.240 nan 0.000 0.552 45 A N 0.439 123.286 122.820 0.046 0.000 1.972 45 A HA 0.036 4.356 4.320 0.000 0.000 0.219 45 A C 2.272 179.862 177.584 0.010 0.000 1.169 45 A CA 2.180 54.230 52.037 0.022 0.000 0.635 45 A CB -1.762 17.255 19.000 0.029 0.000 0.810 45 A HN 0.915 nan 8.150 nan 0.000 0.446 46 T N 0.188 114.761 114.554 0.032 0.000 2.821 46 T HA -0.112 4.238 4.350 0.000 0.000 0.267 46 T C 1.378 176.011 174.700 -0.111 0.000 1.046 46 T CA 1.627 63.715 62.100 -0.019 0.000 1.139 46 T CB -0.477 68.402 68.868 0.019 0.000 0.871 46 T HN 0.602 nan 8.240 nan 0.000 0.454 47 D N 1.170 121.482 120.400 -0.146 0.000 2.104 47 D HA -0.120 4.520 4.640 0.000 0.000 0.194 47 D C 2.441 178.673 176.300 -0.112 0.000 0.994 47 D CA 1.176 55.082 54.000 -0.157 0.000 0.830 47 D CB -0.118 40.603 40.800 -0.133 0.000 0.959 47 D HN 0.436 nan 8.370 nan 0.000 0.452 48 Q N 0.218 119.968 119.800 -0.083 0.000 2.016 48 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 48 Q C 2.112 178.070 176.000 -0.068 0.000 0.978 48 Q CA 0.944 56.701 55.803 -0.076 0.000 0.833 48 Q CB -0.039 28.665 28.738 -0.057 0.000 0.895 48 Q HN 0.143 nan 8.270 nan 0.000 0.427 49 K N 0.333 120.701 120.400 -0.052 0.000 2.034 49 K HA -0.223 4.097 4.320 0.000 0.000 0.214 49 K C 1.961 178.529 176.600 -0.053 0.000 1.051 49 K CA 1.787 58.048 56.287 -0.044 0.000 0.931 49 K CB -0.168 32.317 32.500 -0.025 0.000 0.715 49 K HN 0.049 nan 8.250 nan 0.000 0.446 50 V N 1.057 120.935 119.914 -0.060 0.000 2.427 50 V HA -0.201 3.919 4.120 0.000 0.000 0.248 50 V C 2.301 178.358 176.094 -0.062 0.000 1.051 50 V CA 2.070 64.336 62.300 -0.056 0.000 1.048 50 V CB -0.419 31.366 31.823 -0.064 0.000 0.666 50 V HN 0.469 nan 8.190 nan 0.000 0.456 51 E N 0.292 120.446 120.200 -0.076 0.000 2.077 51 E HA -0.298 4.052 4.350 0.000 0.000 0.193 51 E C 2.201 178.743 176.600 -0.096 0.000 0.989 51 E CA 1.453 57.804 56.400 -0.082 0.000 0.800 51 E CB -0.030 29.607 29.700 -0.104 0.000 0.746 51 E HN 0.406 nan 8.360 nan 0.000 0.452 52 K N 1.012 121.356 120.400 -0.093 0.000 2.026 52 K HA -0.168 4.152 4.320 0.000 0.000 0.208 52 K C 2.130 178.668 176.600 -0.104 0.000 1.048 52 K CA 1.917 58.143 56.287 -0.102 0.000 0.929 52 K CB -0.477 31.975 32.500 -0.080 0.000 0.713 52 K HN 0.263 nan 8.250 nan 0.000 0.439 53 M N -0.116 119.436 119.600 -0.080 0.000 2.108 53 M HA -0.176 4.304 4.480 0.000 0.000 0.261 53 M C 1.720 177.967 176.300 -0.089 0.000 1.066 53 M CA 1.701 56.957 55.300 -0.072 0.000 1.107 53 M CB -0.167 32.402 32.600 -0.051 0.000 1.356 53 M HN 0.210 nan 8.290 nan 0.000 0.406 54 L N 0.210 121.380 121.223 -0.089 0.000 2.083 54 L HA -0.196 4.144 4.340 0.000 0.000 0.209 54 L C 2.430 179.207 176.870 -0.154 0.000 1.083 54 L CA 1.182 55.966 54.840 -0.093 0.000 0.752 54 L CB -0.499 41.535 42.059 -0.042 0.000 0.899 54 L HN 0.393 nan 8.230 nan 0.000 0.433 55 I N -1.201 119.234 120.570 -0.226 0.000 2.406 55 I HA -0.212 3.958 4.170 0.000 0.000 0.249 55 I C 2.563 178.419 176.117 -0.435 0.000 1.122 55 I CA 0.713 61.722 61.300 -0.485 0.000 1.431 55 I CB -0.076 37.608 38.000 -0.527 0.000 1.087 55 I HN 0.138 nan 8.210 nan 0.000 0.424 56 S N 0.508 116.059 115.700 -0.248 0.000 2.353 56 S HA -0.198 4.272 4.470 0.000 0.000 0.222 56 S C 2.188 176.725 174.600 -0.104 0.000 1.035 56 S CA 1.974 60.077 58.200 -0.162 0.000 1.025 56 S CB -0.305 62.831 63.200 -0.107 0.000 0.902 56 S HN 0.396 nan 8.310 nan 0.000 0.440 57 S N 1.493 117.151 115.700 -0.071 0.000 2.383 57 S HA 0.040 4.510 4.470 0.000 0.000 0.227 57 S C 1.822 176.492 174.600 0.116 0.000 1.026 57 S CA 0.945 59.159 58.200 0.024 0.000 0.981 57 S CB -0.422 62.788 63.200 0.018 0.000 0.818 57 S HN 0.399 nan 8.310 nan 0.000 0.472 58 I N 2.130 122.721 120.570 0.036 0.000 2.202 58 I HA -0.217 3.953 4.170 0.000 0.000 0.242 58 I C 2.471 178.721 176.117 0.221 0.000 1.091 58 I CA 1.398 62.776 61.300 0.130 0.000 1.368 58 I CB -0.322 37.595 38.000 -0.139 0.000 1.058 58 I HN 0.353 nan 8.210 nan 0.000 0.410 59 K N 1.016 121.484 120.400 0.112 0.000 2.418 59 K HA -0.087 4.233 4.320 0.000 0.000 0.195 59 K C 1.702 178.328 176.600 0.043 0.000 1.035 59 K CA 0.825 57.209 56.287 0.162 0.000 1.003 59 K CB -0.083 32.468 32.500 0.084 0.000 0.793 59 K HN 0.293 nan 8.250 nan 0.000 0.494 60 E N 1.520 121.715 120.200 -0.009 0.000 2.051 60 E HA -0.187 4.163 4.350 0.000 0.000 0.192 60 E C 1.812 178.341 176.600 -0.118 0.000 0.991 60 E CA 1.332 57.703 56.400 -0.048 0.000 0.799 60 E CB 0.162 29.839 29.700 -0.039 0.000 0.748 60 E HN 0.330 nan 8.360 nan 0.000 0.449 61 K N -1.164 119.119 120.400 -0.194 0.000 2.323 61 K HA -0.013 4.307 4.320 0.000 0.000 0.197 61 K C -0.359 175.793 176.600 -0.746 0.000 1.043 61 K CA 0.383 56.350 56.287 -0.534 0.000 0.997 61 K CB 0.455 32.447 32.500 -0.846 0.000 0.807 61 K HN 0.053 nan 8.250 nan 0.000 0.497 62 Y N -0.538 119.752 120.300 -0.017 0.000 2.490 62 Y HA 0.277 4.827 4.550 0.000 0.000 0.346 62 Y C -2.342 173.537 175.900 -0.036 0.000 1.023 62 Y CA -2.349 55.696 58.100 -0.091 0.000 1.142 62 Y CB 1.400 39.849 38.460 -0.020 0.000 1.126 62 Y HN 0.052 nan 8.280 nan 0.000 0.647 63 P HA -0.139 nan 4.420 nan 0.000 0.218 63 P C 1.497 178.895 177.300 0.163 0.000 1.149 63 P CA 1.784 64.954 63.100 0.117 0.000 0.817 63 P CB 0.366 32.098 31.700 0.053 0.000 0.785 64 S N -2.600 113.178 115.700 0.130 0.000 2.461 64 S HA -0.082 4.388 4.470 0.000 0.000 0.228 64 S C 0.826 175.598 174.600 0.286 0.000 1.005 64 S CA 0.275 58.582 58.200 0.178 0.000 0.942 64 S CB -1.365 61.937 63.200 0.168 0.000 0.776 64 S HN 0.309 nan 8.310 nan 0.000 0.514 65 H N 1.491 120.715 119.070 0.256 0.000 2.690 65 H HA 0.366 4.922 4.556 0.000 0.000 0.365 65 H C 0.146 175.480 175.328 0.011 0.000 1.142 65 H CA -0.343 55.806 56.048 0.167 0.000 1.417 65 H CB 0.619 30.589 29.762 0.346 0.000 1.446 65 H HN 0.190 nan 8.280 nan 0.000 0.599 66 S N 1.362 117.055 115.700 -0.012 0.000 2.713 66 S HA 0.432 4.902 4.470 0.000 0.000 0.283 66 S C -0.856 173.455 174.600 -0.482 0.000 1.161 66 S CA -0.647 57.498 58.200 -0.091 0.000 0.999 66 S CB 0.737 63.921 63.200 -0.027 0.000 1.039 66 S HN 0.329 nan 8.310 nan 0.000 0.548 67 F N 0.439 120.495 119.950 0.177 0.000 2.569 67 F HA 0.573 5.100 4.527 -0.000 0.000 0.312 67 F C -0.457 175.414 175.800 0.118 0.000 1.109 67 F CA -0.662 57.443 58.000 0.176 0.000 0.919 67 F CB 1.198 40.276 39.000 0.130 0.000 1.211 67 F HN 0.263 nan 8.300 nan 0.000 0.446 68 I N 2.243 122.970 120.570 0.260 0.000 2.447 68 I HA 0.702 4.872 4.170 0.000 0.000 0.287 68 I C -0.049 176.187 176.117 0.198 0.000 1.023 68 I CA -0.452 60.977 61.300 0.214 0.000 1.083 68 I CB 1.874 40.006 38.000 0.221 0.000 1.245 68 I HN 0.721 nan 8.210 nan 0.000 0.434 69 G N 3.382 112.208 108.800 0.043 0.000 2.574 69 G HA2 0.315 4.275 3.960 0.000 0.000 0.299 69 G HA3 0.315 4.275 3.960 0.000 0.000 0.299 69 G C 0.110 174.654 174.900 -0.593 0.000 1.298 69 G CA -0.334 44.679 45.100 -0.146 0.000 0.952 69 G HN 0.683 nan 8.290 nan 0.000 0.477 70 E N -0.191 119.414 120.200 -0.992 0.000 2.031 70 E HA -0.144 4.206 4.350 0.000 0.000 0.193 70 E C 1.703 177.852 176.600 -0.752 0.000 0.994 70 E CA 1.336 56.792 56.400 -1.572 0.000 0.800 70 E CB 0.124 28.989 29.700 -1.392 0.000 0.752 70 E HN 0.441 nan 8.360 nan 0.000 0.447 71 E N 0.394 120.329 120.200 -0.442 0.000 2.152 71 E HA -0.068 4.282 4.350 0.000 0.000 0.192 71 E C 2.237 178.716 176.600 -0.202 0.000 0.983 71 E CA 0.585 56.829 56.400 -0.260 0.000 0.818 71 E CB -0.221 29.369 29.700 -0.183 0.000 0.758 71 E HN 0.134 nan 8.360 nan 0.000 0.467 72 S N 0.892 116.472 115.700 -0.200 0.000 2.359 72 S HA -0.137 4.333 4.470 0.000 0.000 0.223 72 S C 2.246 176.776 174.600 -0.117 0.000 1.039 72 S CA 1.343 59.467 58.200 -0.128 0.000 1.042 72 S CB -0.340 62.806 63.200 -0.090 0.000 0.915 72 S HN 0.074 nan 8.310 nan 0.000 0.439 73 V N 1.965 121.775 119.914 -0.173 0.000 2.392 73 V HA -0.214 3.906 4.120 0.000 0.000 0.249 73 V C 2.570 178.612 176.094 -0.086 0.000 1.059 73 V CA 1.648 63.882 62.300 -0.110 0.000 1.051 73 V CB -1.187 30.557 31.823 -0.132 0.000 0.658 73 V HN 0.557 nan 8.190 nan 0.000 0.455 74 A N -0.190 122.549 122.820 -0.135 0.000 2.019 74 A HA -0.002 4.318 4.320 0.000 0.000 0.219 74 A C 2.125 179.676 177.584 -0.055 0.000 1.164 74 A CA 1.675 53.662 52.037 -0.084 0.000 0.644 74 A CB -0.453 18.485 19.000 -0.103 0.000 0.805 74 A HN 0.609 nan 8.150 nan 0.000 0.449 75 A N -1.878 120.905 122.820 -0.062 0.000 2.337 75 A HA 0.451 4.771 4.320 0.000 0.000 0.227 75 A C 1.548 179.117 177.584 -0.025 0.000 1.259 75 A CA 1.012 53.024 52.037 -0.041 0.000 0.870 75 A CB -0.870 18.101 19.000 -0.048 0.000 0.927 75 A HN 1.794 nan 8.150 nan 0.000 0.497 76 G N -0.807 107.981 108.800 -0.020 0.000 2.176 76 G HA2 -0.172 3.788 3.960 0.000 0.000 0.232 76 G HA3 -0.172 3.788 3.960 0.000 0.000 0.232 76 G C -0.130 174.774 174.900 0.006 0.000 0.986 76 G CA 0.042 45.141 45.100 -0.003 0.000 0.643 76 G HN 0.446 nan 8.290 nan 0.000 0.522 77 E N 0.710 120.910 120.200 -0.000 0.000 2.408 77 E HA 0.396 4.746 4.350 0.000 0.000 0.259 77 E C 0.462 177.084 176.600 0.036 0.000 1.110 77 E CA 0.230 56.640 56.400 0.018 0.000 0.929 77 E CB 0.764 30.472 29.700 0.013 0.000 0.971 77 E HN 0.460 nan 8.360 nan 0.000 0.438 78 K N 0.345 120.777 120.400 0.053 0.000 2.203 78 K HA 0.326 4.646 4.320 0.000 0.000 0.251 78 K C -0.364 176.291 176.600 0.092 0.000 0.944 78 K CA -0.537 55.790 56.287 0.067 0.000 0.829 78 K CB 1.345 33.876 32.500 0.052 0.000 1.125 78 K HN 0.284 nan 8.250 nan 0.000 0.430 79 S N 2.032 117.802 115.700 0.118 0.000 3.266 79 S HA 0.146 4.616 4.470 0.000 0.000 0.209 79 S C -0.105 174.545 174.600 0.083 0.000 1.409 79 S CA -0.595 57.693 58.200 0.147 0.000 1.179 79 S CB -0.731 62.613 63.200 0.240 0.000 1.218 79 S HN 0.417 nan 8.310 nan 0.000 0.514 80 I N 2.229 122.834 120.570 0.057 0.000 2.331 80 I HA 0.474 4.644 4.170 0.000 0.000 0.292 80 I C -0.653 175.468 176.117 0.007 0.000 0.998 80 I CA -1.291 60.023 61.300 0.024 0.000 1.267 80 I CB 0.912 38.923 38.000 0.018 0.000 1.386 80 I HN 0.284 nan 8.210 nan 0.000 0.476 81 L N 8.609 129.820 121.223 -0.020 0.000 2.292 81 L HA 0.621 4.961 4.340 0.000 0.000 0.284 81 L C 0.354 177.187 176.870 -0.063 0.000 1.065 81 L CA 0.311 55.120 54.840 -0.051 0.000 0.806 81 L CB 1.037 43.051 42.059 -0.075 0.000 1.175 81 L HN 0.881 nan 8.230 nan 0.000 0.431 82 T N -0.405 114.103 114.554 -0.078 0.000 2.819 82 T HA 0.406 4.756 4.350 0.000 0.000 0.271 82 T C 0.393 175.025 174.700 -0.113 0.000 0.986 82 T CA -0.470 61.586 62.100 -0.075 0.000 0.989 82 T CB 0.765 69.604 68.868 -0.049 0.000 1.396 82 T HN 0.470 nan 8.240 nan 0.000 0.597 83 D N 0.072 120.415 120.400 -0.097 0.000 2.348 83 D HA 0.185 4.825 4.640 0.000 0.000 0.211 83 D C 0.487 176.696 176.300 -0.151 0.000 0.998 83 D CA 0.154 54.083 54.000 -0.119 0.000 0.873 83 D CB -0.464 40.292 40.800 -0.073 0.000 0.925 83 D HN 0.431 nan 8.370 nan 0.000 0.524 84 N N 1.247 119.871 118.700 -0.126 0.000 2.395 84 N HA 0.008 4.748 4.740 0.000 0.000 0.246 84 N C -2.591 172.736 175.510 -0.305 0.000 1.246 84 N CA -0.850 52.123 53.050 -0.128 0.000 0.879 84 N CB 0.565 39.016 38.487 -0.060 0.000 1.098 84 N HN -0.153 nan 8.380 nan 0.000 0.444 85 P HA 0.059 nan 4.420 nan 0.000 0.262 85 P C -1.120 175.750 177.300 -0.717 0.000 1.199 85 P CA 0.446 63.034 63.100 -0.854 0.000 0.763 85 P CB 0.490 31.637 31.700 -0.922 0.000 0.790 86 T N 3.866 117.895 114.554 -0.874 0.000 2.881 86 T HA 0.348 4.698 4.350 0.000 0.000 0.290 86 T C -1.095 173.283 174.700 -0.536 0.000 1.000 86 T CA -0.345 61.446 62.100 -0.515 0.000 0.978 86 T CB 0.571 69.235 68.868 -0.340 0.000 0.997 86 T HN 0.170 nan 8.240 nan 0.000 0.443 87 W N 3.344 124.417 121.300 -0.379 0.000 2.335 87 W HA 0.612 5.272 4.660 -0.000 0.000 0.307 87 W C -0.270 176.250 176.519 0.001 0.000 1.117 87 W CA -0.926 56.354 57.345 -0.108 0.000 1.228 87 W CB 0.166 29.644 29.460 0.031 0.000 1.240 87 W HN 0.405 nan 8.180 nan 0.000 0.468 88 I N 5.567 126.256 120.570 0.197 0.000 2.330 88 I HA 0.392 4.562 4.170 0.000 0.000 0.289 88 I C -0.245 176.033 176.117 0.269 0.000 1.001 88 I CA -0.664 60.764 61.300 0.213 0.000 1.193 88 I CB 0.557 38.634 38.000 0.128 0.000 1.345 88 I HN 0.217 nan 8.210 nan 0.000 0.461 89 I N 5.362 126.101 120.570 0.281 0.000 2.498 89 I HA 0.323 4.493 4.170 0.000 0.000 0.290 89 I C -0.945 175.273 176.117 0.169 0.000 1.032 89 I CA -0.485 60.957 61.300 0.236 0.000 1.073 89 I CB 2.263 40.398 38.000 0.225 0.000 1.251 89 I HN 0.452 nan 8.210 nan 0.000 0.426 90 D N 8.200 128.702 120.400 0.169 0.000 2.471 90 D HA 0.319 4.959 4.640 0.000 0.000 0.245 90 D C -1.827 174.508 176.300 0.057 0.000 1.116 90 D CA -2.185 51.879 54.000 0.108 0.000 0.853 90 D CB 2.434 43.374 40.800 0.233 0.000 1.123 90 D HN 0.145 nan 8.370 nan 0.000 0.540 91 P HA -0.013 nan 4.420 nan 0.000 0.216 91 P C 0.273 177.541 177.300 -0.054 0.000 1.153 91 P CA 0.795 63.875 63.100 -0.034 0.000 0.848 91 P CB 0.874 32.524 31.700 -0.084 0.000 0.787 92 I N -0.260 120.263 120.570 -0.078 0.000 2.497 92 I HA 0.262 4.432 4.170 0.000 0.000 0.284 92 I C -0.841 175.273 176.117 -0.005 0.000 1.060 92 I CA -0.789 60.454 61.300 -0.096 0.000 1.071 92 I CB 2.082 39.911 38.000 -0.285 0.000 1.216 92 I HN -0.257 nan 8.210 nan 0.000 0.442 93 D N 5.038 125.471 120.400 0.054 0.000 2.274 93 D HA 0.571 5.211 4.640 0.000 0.000 0.239 93 D C 0.725 177.087 176.300 0.103 0.000 1.104 93 D CA 0.495 54.556 54.000 0.101 0.000 0.840 93 D CB 1.146 42.015 40.800 0.115 0.000 1.100 93 D HN 0.816 nan 8.370 nan 0.000 0.477 94 G N 2.599 111.470 108.800 0.118 0.000 2.226 94 G HA2 -0.236 3.724 3.960 0.000 0.000 0.176 94 G HA3 -0.236 3.724 3.960 0.000 0.000 0.176 94 G C 1.042 176.049 174.900 0.177 0.000 1.042 94 G CA 0.180 45.370 45.100 0.150 0.000 0.732 94 G HN 0.528 nan 8.290 nan 0.000 0.494 95 T N 0.385 115.023 114.554 0.140 0.000 2.788 95 T HA -0.107 4.243 4.350 0.000 0.000 0.268 95 T C 2.586 177.433 174.700 0.245 0.000 1.044 95 T CA 2.178 64.377 62.100 0.165 0.000 1.139 95 T CB -0.233 68.693 68.868 0.096 0.000 0.867 95 T HN 0.465 nan 8.240 nan 0.000 0.454 96 T N 2.398 117.071 114.554 0.199 0.000 2.833 96 T HA -0.090 4.260 4.350 0.000 0.000 0.269 96 T C 2.003 176.885 174.700 0.303 0.000 1.054 96 T CA 0.918 63.157 62.100 0.230 0.000 1.135 96 T CB -0.318 68.640 68.868 0.149 0.000 0.869 96 T HN 0.303 nan 8.240 nan 0.000 0.466 97 N N 0.787 119.644 118.700 0.262 0.000 2.188 97 N HA 0.007 4.747 4.740 0.000 0.000 0.184 97 N C 1.441 177.155 175.510 0.341 0.000 1.018 97 N CA 0.643 53.889 53.050 0.327 0.000 0.858 97 N CB -0.553 38.154 38.487 0.368 0.000 0.989 97 N HN 0.375 nan 8.380 nan 0.000 0.426 98 F N 1.571 121.609 119.950 0.147 0.000 2.102 98 F HA -0.126 4.400 4.527 -0.000 0.000 0.298 98 F C 2.085 177.920 175.800 0.058 0.000 1.105 98 F CA 0.972 59.026 58.000 0.090 0.000 1.239 98 F CB -0.422 38.616 39.000 0.064 0.000 0.991 98 F HN -0.210 nan 8.300 nan 0.000 0.474 99 V N -0.066 119.914 119.914 0.110 0.000 2.594 99 V HA -0.294 3.826 4.120 0.000 0.000 0.253 99 V C 2.152 178.080 176.094 -0.277 0.000 1.069 99 V CA 2.135 64.368 62.300 -0.113 0.000 1.082 99 V CB -0.855 30.951 31.823 -0.030 0.000 0.680 99 V HN 0.459 nan 8.190 nan 0.000 0.469 100 H N -0.475 118.604 119.070 0.016 0.000 2.592 100 H HA 0.249 4.805 4.556 -0.000 0.000 0.265 100 H C 1.113 176.460 175.328 0.032 0.000 0.955 100 H CA 0.200 56.270 56.048 0.036 0.000 1.175 100 H CB 0.320 30.134 29.762 0.087 0.000 1.433 100 H HN 0.370 nan 8.280 nan 0.000 0.537 101 R N -0.893 119.649 120.500 0.069 0.000 3.878 101 R HA -0.185 4.155 4.340 0.000 0.000 0.330 101 R C -0.460 175.905 176.300 0.107 0.000 1.186 101 R CA 0.216 56.331 56.100 0.026 0.000 0.885 101 R CB -2.512 27.768 30.300 -0.034 0.000 1.377 101 R HN 0.076 nan 8.270 nan 0.000 0.523 102 F N 3.651 123.645 119.950 0.074 0.000 2.506 102 F HA 0.143 4.670 4.527 0.000 0.000 0.371 102 F C -1.050 174.756 175.800 0.009 0.000 1.078 102 F CA -2.000 56.044 58.000 0.072 0.000 1.195 102 F CB 0.756 39.837 39.000 0.135 0.000 1.099 102 F HN -0.118 nan 8.300 nan 0.000 0.548 103 P HA -0.016 nan 4.420 nan 0.000 0.271 103 P C -0.982 175.841 177.300 -0.794 0.000 1.535 103 P CA 0.560 63.343 63.100 -0.528 0.000 0.820 103 P CB -0.635 30.673 31.700 -0.654 0.000 1.606 104 F N 1.109 121.115 119.950 0.093 0.000 2.513 104 F HA 0.300 4.827 4.527 -0.000 0.000 0.358 104 F C 0.366 176.249 175.800 0.138 0.000 1.118 104 F CA -1.253 56.815 58.000 0.114 0.000 1.037 104 F CB 1.790 40.892 39.000 0.170 0.000 1.276 104 F HN -0.224 nan 8.300 nan 0.000 0.446 105 V N 0.346 120.365 119.914 0.175 0.000 2.841 105 V HA 1.021 5.141 4.120 0.000 0.000 0.310 105 V C -1.058 175.083 176.094 0.078 0.000 1.090 105 V CA -0.916 61.475 62.300 0.151 0.000 0.930 105 V CB 1.424 33.351 31.823 0.173 0.000 1.014 105 V HN 0.799 nan 8.190 nan 0.000 0.425 106 A N 3.532 126.397 122.820 0.075 0.000 2.435 106 A HA 0.921 5.241 4.320 0.000 0.000 0.304 106 A C -0.802 176.825 177.584 0.073 0.000 1.064 106 A CA -0.775 51.300 52.037 0.063 0.000 0.727 106 A CB 2.116 21.167 19.000 0.086 0.000 1.284 106 A HN 1.473 nan 8.150 nan 0.000 0.415 107 V N 1.258 121.237 119.914 0.108 0.000 2.481 107 V HA 0.643 4.763 4.120 0.000 0.000 0.286 107 V C 0.469 176.664 176.094 0.168 0.000 1.042 107 V CA -0.170 62.211 62.300 0.134 0.000 0.928 107 V CB 1.478 33.408 31.823 0.179 0.000 0.986 107 V HN 0.893 nan 8.190 nan 0.000 0.462 108 S N 5.411 121.208 115.700 0.160 0.000 2.532 108 S HA 0.775 5.245 4.470 0.000 0.000 0.299 108 S C -1.020 173.703 174.600 0.206 0.000 1.105 108 S CA -0.536 57.770 58.200 0.178 0.000 1.018 108 S CB 0.757 64.053 63.200 0.160 0.000 1.021 108 S HN 0.544 nan 8.310 nan 0.000 0.483 109 I N 3.836 124.545 120.570 0.232 0.000 2.500 109 I HA 0.491 4.661 4.170 0.000 0.000 0.286 109 I C 0.480 176.734 176.117 0.227 0.000 1.063 109 I CA -0.710 60.759 61.300 0.282 0.000 1.062 109 I CB 2.000 40.232 38.000 0.387 0.000 1.223 109 I HN 0.719 nan 8.210 nan 0.000 0.435 110 G N 4.618 113.502 108.800 0.139 0.000 2.454 110 G HA2 0.688 4.648 3.960 0.000 0.000 0.329 110 G HA3 0.688 4.648 3.960 0.000 0.000 0.329 110 G C -1.776 172.992 174.900 -0.220 0.000 1.177 110 G CA -0.395 44.690 45.100 -0.026 0.000 0.951 110 G HN 0.382 nan 8.290 nan 0.000 0.485 111 F N 1.627 121.096 119.950 -0.801 0.000 2.553 111 F HA 0.683 5.210 4.527 0.000 0.000 0.335 111 F C -0.021 175.231 175.800 -0.915 0.000 1.148 111 F CA -1.104 56.170 58.000 -1.210 0.000 0.963 111 F CB 1.512 39.115 39.000 -2.329 0.000 1.217 111 F HN 0.665 nan 8.300 nan 0.000 0.441 112 A N 5.410 127.563 122.820 -1.112 0.000 2.317 112 A HA 0.828 5.148 4.320 0.000 0.000 0.327 112 A C -1.567 175.356 177.584 -1.102 0.000 1.178 112 A CA -0.611 50.903 52.037 -0.872 0.000 0.817 112 A CB 1.247 19.944 19.000 -0.504 0.000 1.189 112 A HN 0.571 nan 8.150 nan 0.000 0.489 113 V N 2.279 121.680 119.914 -0.855 0.000 2.588 113 V HA 0.315 4.435 4.120 0.000 0.000 0.304 113 V C 0.203 176.083 176.094 -0.356 0.000 1.042 113 V CA -0.650 61.239 62.300 -0.684 0.000 0.877 113 V CB 1.231 32.602 31.823 -0.753 0.000 0.996 113 V HN 1.089 nan 8.190 nan 0.000 0.425 114 N N 3.039 121.587 118.700 -0.253 0.000 2.721 114 N HA -0.254 4.486 4.740 0.000 0.000 0.249 114 N C 0.681 176.096 175.510 -0.158 0.000 1.072 114 N CA 0.929 53.888 53.050 -0.153 0.000 0.710 114 N CB -0.993 37.441 38.487 -0.089 0.000 0.993 114 N HN 1.080 nan 8.380 nan 0.000 0.547 115 K N -2.261 118.012 120.400 -0.211 0.000 3.069 115 K HA -0.310 4.010 4.320 0.000 0.000 0.267 115 K C -1.260 175.243 176.600 -0.162 0.000 1.082 115 K CA 1.510 57.684 56.287 -0.187 0.000 0.782 115 K CB -1.242 31.176 32.500 -0.136 0.000 1.230 115 K HN 0.388 nan 8.250 nan 0.000 0.488 116 K N 0.836 121.122 120.400 -0.191 0.000 2.324 116 K HA 0.388 4.708 4.320 0.000 0.000 0.253 116 K C 0.113 176.582 176.600 -0.219 0.000 0.932 116 K CA -1.057 55.140 56.287 -0.150 0.000 0.799 116 K CB 1.386 33.825 32.500 -0.102 0.000 1.154 116 K HN 0.071 nan 8.250 nan 0.000 0.425 117 I N 3.436 123.910 120.570 -0.160 0.000 2.517 117 I HA -0.038 4.132 4.170 0.000 0.000 0.285 117 I C 1.390 177.408 176.117 -0.165 0.000 1.106 117 I CA 0.537 61.719 61.300 -0.198 0.000 1.402 117 I CB 0.516 38.455 38.000 -0.101 0.000 1.399 117 I HN 0.611 nan 8.210 nan 0.000 0.535 118 E N 5.717 125.766 120.200 -0.251 0.000 2.099 118 E HA 0.072 4.422 4.350 0.000 0.000 0.191 118 E C -0.024 176.635 176.600 0.098 0.000 0.962 118 E CA 0.985 57.330 56.400 -0.092 0.000 0.826 118 E CB 0.317 29.919 29.700 -0.164 0.000 0.788 118 E HN 0.587 nan 8.360 nan 0.000 0.461 119 F N -1.591 118.372 119.950 0.021 0.000 2.629 119 F HA 0.798 5.326 4.527 0.000 0.000 0.316 119 F C -0.163 175.656 175.800 0.032 0.000 1.081 119 F CA -1.371 56.648 58.000 0.032 0.000 0.954 119 F CB 1.425 40.436 39.000 0.019 0.000 1.337 119 F HN -0.131 nan 8.300 nan 0.000 0.474 120 G N 0.587 109.640 108.800 0.422 0.000 2.731 120 G HA2 0.596 4.556 3.960 0.000 0.000 0.298 120 G HA3 0.596 4.556 3.960 0.000 0.000 0.298 120 G C -2.437 172.650 174.900 0.311 0.000 1.424 120 G CA -0.980 44.300 45.100 0.300 0.000 1.029 120 G HN 0.749 nan 8.290 nan 0.000 0.518 121 V N 1.443 121.538 119.914 0.302 0.000 2.487 121 V HA 0.667 4.787 4.120 0.000 0.000 0.298 121 V C -0.454 175.788 176.094 0.246 0.000 1.028 121 V CA -0.815 61.637 62.300 0.254 0.000 0.860 121 V CB 1.726 33.688 31.823 0.232 0.000 0.991 121 V HN 0.601 nan 8.190 nan 0.000 0.427 122 V N 4.979 125.056 119.914 0.271 0.000 2.482 122 V HA 0.378 4.498 4.120 0.000 0.000 0.295 122 V C -1.375 174.948 176.094 0.381 0.000 1.026 122 V CA -0.661 61.802 62.300 0.272 0.000 0.856 122 V CB 1.773 33.707 31.823 0.185 0.000 1.001 122 V HN 0.772 nan 8.190 nan 0.000 0.424 123 Y N 3.779 124.184 120.300 0.175 0.000 2.369 123 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 123 Y C 0.518 176.512 175.900 0.156 0.000 0.961 123 Y CA -0.852 57.340 58.100 0.154 0.000 1.186 123 Y CB 1.777 40.297 38.460 0.099 0.000 1.139 123 Y HN 0.573 nan 8.280 nan 0.000 0.494 124 S N 5.692 121.298 115.700 -0.156 0.000 2.473 124 S HA 0.173 4.643 4.470 0.000 0.000 0.312 124 S C 1.168 175.478 174.600 -0.484 0.000 1.087 124 S CA -0.346 57.756 58.200 -0.163 0.000 1.077 124 S CB -0.909 62.361 63.200 0.118 0.000 1.065 124 S HN 0.890 nan 8.310 nan 0.000 0.510 125 c N 3.490 121.739 118.600 -0.585 0.000 2.464 125 c HA 0.098 4.668 4.570 0.000 0.000 0.278 125 c C 2.105 176.035 174.090 -0.266 0.000 1.375 125 c CA 0.291 56.211 56.329 -0.681 0.000 1.761 125 c CB -1.557 40.725 42.510 -0.379 0.000 1.944 125 c HN 0.616 nan 8.230 nan 0.000 0.509 126 V N 2.108 121.913 119.914 -0.183 0.000 2.515 126 V HA -0.153 3.967 4.120 0.000 0.000 0.250 126 V C 2.599 178.611 176.094 -0.136 0.000 1.058 126 V CA 2.305 64.519 62.300 -0.143 0.000 1.064 126 V CB -0.797 30.914 31.823 -0.187 0.000 0.675 126 V HN 0.664 nan 8.190 nan 0.000 0.461 127 E N 0.326 120.449 120.200 -0.129 0.000 2.400 127 E HA 0.225 4.575 4.350 0.000 0.000 0.195 127 E C 1.598 178.178 176.600 -0.034 0.000 1.012 127 E CA 0.562 56.921 56.400 -0.068 0.000 0.875 127 E CB 0.097 29.793 29.700 -0.007 0.000 0.859 127 E HN 0.578 nan 8.360 nan 0.000 0.498 128 G N 2.480 111.247 108.800 -0.055 0.000 2.246 128 G HA2 -0.311 3.649 3.960 0.000 0.000 0.273 128 G HA3 -0.311 3.649 3.960 0.000 0.000 0.273 128 G C -0.255 174.701 174.900 0.093 0.000 1.055 128 G CA 0.274 45.408 45.100 0.057 0.000 0.851 128 G HN 0.127 nan 8.290 nan 0.000 0.500 129 K N -0.511 119.906 120.400 0.027 0.000 2.293 129 K HA 0.550 4.870 4.320 0.000 0.000 0.267 129 K C -0.019 176.628 176.600 0.079 0.000 1.010 129 K CA -0.860 55.414 56.287 -0.021 0.000 0.875 129 K CB 1.298 33.755 32.500 -0.073 0.000 1.106 129 K HN 0.174 nan 8.250 nan 0.000 0.450 130 M N 4.318 123.959 119.600 0.068 0.000 2.061 130 M HA 0.260 4.740 4.480 0.000 0.000 0.346 130 M C -1.683 174.595 176.300 -0.037 0.000 1.112 130 M CA -0.318 55.085 55.300 0.172 0.000 1.021 130 M CB 0.312 32.979 32.600 0.112 0.000 1.530 130 M HN 0.368 nan 8.290 nan 0.000 0.437 131 Y N 3.167 123.572 120.300 0.175 0.000 2.320 131 Y HA 0.665 5.215 4.550 0.000 0.000 0.334 131 Y C 0.616 176.604 175.900 0.148 0.000 1.055 131 Y CA -0.392 57.794 58.100 0.143 0.000 1.143 131 Y CB 1.181 39.707 38.460 0.110 0.000 1.193 131 Y HN 0.720 nan 8.280 nan 0.000 0.477 132 T N -0.163 114.562 114.554 0.284 0.000 2.896 132 T HA 0.966 5.316 4.350 0.000 0.000 0.297 132 T C -0.906 173.950 174.700 0.259 0.000 1.108 132 T CA -0.973 61.266 62.100 0.233 0.000 1.004 132 T CB 2.061 71.020 68.868 0.150 0.000 1.159 132 T HN 0.891 nan 8.240 nan 0.000 0.499 133 A N 1.103 124.061 122.820 0.230 0.000 2.577 133 A HA 0.838 5.158 4.320 0.000 0.000 0.297 133 A C -1.034 176.683 177.584 0.221 0.000 1.060 133 A CA -1.035 51.138 52.037 0.227 0.000 0.697 133 A CB 1.735 20.839 19.000 0.173 0.000 1.281 133 A HN 1.079 nan 8.150 nan 0.000 0.402 134 R N 0.865 121.489 120.500 0.206 0.000 2.628 134 R HA 0.595 4.935 4.340 0.000 0.000 0.288 134 R C -0.710 175.691 176.300 0.167 0.000 0.980 134 R CA -0.666 55.558 56.100 0.208 0.000 0.891 134 R CB 1.262 31.668 30.300 0.178 0.000 1.188 134 R HN 0.596 nan 8.270 nan 0.000 0.450 135 K N 2.541 123.033 120.400 0.154 0.000 2.440 135 K HA 0.094 4.414 4.320 0.000 0.000 0.275 135 K C 0.705 177.371 176.600 0.111 0.000 1.082 135 K CA 1.973 58.328 56.287 0.113 0.000 1.135 135 K CB -0.059 32.502 32.500 0.101 0.000 0.864 135 K HN 0.806 nan 8.250 nan 0.000 0.479 136 G N 3.685 112.539 108.800 0.090 0.000 2.159 136 G HA2 -0.246 3.714 3.960 0.000 0.000 0.256 136 G HA3 -0.246 3.714 3.960 0.000 0.000 0.256 136 G C 0.543 175.500 174.900 0.095 0.000 0.977 136 G CA 0.416 45.564 45.100 0.081 0.000 0.652 136 G HN 0.572 nan 8.290 nan 0.000 0.531 137 K N -0.115 120.358 120.400 0.122 0.000 2.477 137 K HA 0.467 4.787 4.320 0.000 0.000 0.208 137 K C 1.060 177.803 176.600 0.239 0.000 1.117 137 K CA 0.752 57.133 56.287 0.157 0.000 1.039 137 K CB 1.377 33.965 32.500 0.147 0.000 0.937 137 K HN 1.696 nan 8.250 nan 0.000 0.570 138 G N 1.227 110.132 108.800 0.175 0.000 2.612 138 G HA2 0.067 4.027 3.960 0.000 0.000 0.686 138 G HA3 0.067 4.027 3.960 0.000 0.000 0.686 138 G C -1.242 173.722 174.900 0.107 0.000 1.274 138 G CA -0.537 44.622 45.100 0.098 0.000 0.849 138 G HN 0.279 nan 8.290 nan 0.000 0.595 139 A N -0.288 122.438 122.820 -0.157 0.000 2.350 139 A HA 0.989 5.309 4.320 0.000 0.000 0.324 139 A C -0.902 176.443 177.584 -0.397 0.000 1.118 139 A CA -0.484 51.512 52.037 -0.067 0.000 0.783 139 A CB 1.107 20.093 19.000 -0.023 0.000 1.236 139 A HN 1.475 nan 8.150 nan 0.000 0.457 140 F N -0.093 119.909 119.950 0.087 0.000 2.613 140 F HA 0.577 5.104 4.527 0.000 0.000 0.310 140 F C -0.163 175.661 175.800 0.040 0.000 1.085 140 F CA -0.606 57.427 58.000 0.054 0.000 0.945 140 F CB 2.232 41.249 39.000 0.029 0.000 1.298 140 F HN 0.653 nan 8.300 nan 0.000 0.455 141 C N 3.108 122.480 119.300 0.120 0.000 2.344 141 C HA 0.457 4.917 4.460 0.000 0.000 0.326 141 C C -0.171 174.786 174.990 -0.054 0.000 1.201 141 C CA -0.741 58.209 59.018 -0.115 0.000 1.410 141 C CB -1.247 26.311 27.740 -0.302 0.000 2.070 141 C HN 0.969 nan 8.230 nan 0.000 0.445 142 N N 4.149 122.819 118.700 -0.050 0.000 2.725 142 N HA -0.201 4.539 4.740 0.000 0.000 0.251 142 N C 0.938 176.467 175.510 0.033 0.000 1.031 142 N CA 0.919 53.961 53.050 -0.014 0.000 0.720 142 N CB -0.901 37.567 38.487 -0.031 0.000 0.930 142 N HN 1.609 nan 8.380 nan 0.000 0.543 143 G N -0.440 108.410 108.800 0.082 0.000 2.162 143 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 143 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 143 G C -0.136 174.920 174.900 0.259 0.000 0.976 143 G CA 0.676 45.836 45.100 0.100 0.000 0.655 143 G HN 0.576 nan 8.290 nan 0.000 0.533 144 Q N 0.153 120.102 119.800 0.249 0.000 2.307 144 Q HA 0.534 4.874 4.340 0.000 0.000 0.262 144 Q C 0.221 176.286 176.000 0.109 0.000 0.961 144 Q CA -0.744 55.166 55.803 0.178 0.000 0.882 144 Q CB 0.726 29.508 28.738 0.074 0.000 1.264 144 Q HN 0.271 nan 8.270 nan 0.000 0.446 145 K N 3.807 124.187 120.400 -0.033 0.000 2.368 145 K HA 0.201 4.521 4.320 0.000 0.000 0.282 145 K C -0.744 175.718 176.600 -0.231 0.000 1.035 145 K CA -0.067 55.970 56.287 -0.417 0.000 0.973 145 K CB 0.438 32.726 32.500 -0.354 0.000 0.957 145 K HN 0.593 nan 8.250 nan 0.000 0.474 146 L N 3.316 124.383 121.223 -0.260 0.000 2.379 146 L HA 0.382 4.722 4.340 0.000 0.000 0.269 146 L C -0.040 176.769 176.870 -0.103 0.000 1.084 146 L CA -0.521 54.256 54.840 -0.105 0.000 0.802 146 L CB 1.383 43.424 42.059 -0.030 0.000 1.175 146 L HN 0.649 nan 8.230 nan 0.000 0.448 147 Q N 1.519 121.288 119.800 -0.051 0.000 2.284 147 Q HA 0.395 4.735 4.340 0.000 0.000 0.269 147 Q C -0.963 175.025 176.000 -0.021 0.000 1.026 147 Q CA -0.636 55.142 55.803 -0.041 0.000 0.831 147 Q CB 2.829 31.544 28.738 -0.038 0.000 1.322 147 Q HN 0.536 nan 8.270 nan 0.000 0.419 148 V N 1.032 120.933 119.914 -0.020 0.000 3.503 148 V HA 0.435 4.555 4.120 0.000 0.000 0.300 148 V C 0.572 176.661 176.094 -0.008 0.000 1.099 148 V CA 0.112 62.404 62.300 -0.013 0.000 1.117 148 V CB 0.858 32.672 31.823 -0.015 0.000 1.122 148 V HN 0.876 nan 8.190 nan 0.000 0.476 149 S N 0.745 116.443 115.700 -0.004 0.000 2.617 149 S HA 0.222 4.692 4.470 0.000 0.000 0.259 149 S C 0.430 175.027 174.600 -0.005 0.000 1.301 149 S CA 0.013 58.212 58.200 -0.001 0.000 0.984 149 S CB 0.818 64.020 63.200 0.003 0.000 0.954 149 S HN 0.813 nan 8.310 nan 0.000 0.572 150 Q N -0.620 119.177 119.800 -0.005 0.000 2.247 150 Q HA 0.193 4.533 4.340 0.000 0.000 0.204 150 Q C -0.296 175.697 176.000 -0.012 0.000 0.872 150 Q CA -0.213 55.586 55.803 -0.008 0.000 0.951 150 Q CB 0.303 29.038 28.738 -0.005 0.000 1.099 150 Q HN 0.637 nan 8.270 nan 0.000 0.501 151 Q N 1.285 121.076 119.800 -0.014 0.000 2.274 151 Q HA -0.064 4.276 4.340 0.000 0.000 0.280 151 Q C -0.009 175.974 176.000 -0.028 0.000 1.047 151 Q CA 1.080 56.869 55.803 -0.024 0.000 0.907 151 Q CB 0.583 29.302 28.738 -0.032 0.000 1.171 151 Q HN 0.181 nan 8.270 nan 0.000 0.381 152 E N 2.071 122.252 120.200 -0.031 0.000 2.539 152 E HA 0.062 4.412 4.350 0.000 0.000 0.215 152 E C -0.743 175.833 176.600 -0.040 0.000 0.965 152 E CA -0.019 56.362 56.400 -0.031 0.000 1.019 152 E CB 0.766 30.452 29.700 -0.024 0.000 1.059 152 E HN 0.497 nan 8.360 nan 0.000 0.496 153 D N 0.966 121.335 120.400 -0.051 0.000 2.392 153 D HA 0.087 4.727 4.640 0.000 0.000 0.228 153 D C 0.660 176.908 176.300 -0.086 0.000 1.074 153 D CA -0.361 53.602 54.000 -0.061 0.000 0.838 153 D CB 1.209 41.973 40.800 -0.060 0.000 1.067 153 D HN -0.054 nan 8.370 nan 0.000 0.511 154 I N 3.382 123.906 120.570 -0.076 0.000 2.335 154 I HA -0.244 3.926 4.170 0.000 0.000 0.251 154 I C 2.101 178.150 176.117 -0.114 0.000 1.129 154 I CA 1.865 63.115 61.300 -0.083 0.000 1.402 154 I CB -0.034 37.926 38.000 -0.066 0.000 1.069 154 I HN 0.579 nan 8.210 nan 0.000 0.424 155 T N -3.019 111.465 114.554 -0.116 0.000 3.118 155 T HA -0.030 4.320 4.350 0.000 0.000 0.260 155 T C 1.306 175.849 174.700 -0.260 0.000 1.139 155 T CA 0.662 62.685 62.100 -0.129 0.000 1.085 155 T CB -0.335 68.487 68.868 -0.077 0.000 0.934 155 T HN 0.380 nan 8.240 nan 0.000 0.518 156 K N 1.713 121.896 120.400 -0.362 0.000 2.564 156 K HA 0.254 4.574 4.320 0.000 0.000 0.205 156 K C 0.158 176.366 176.600 -0.653 0.000 1.053 156 K CA -0.270 55.562 56.287 -0.758 0.000 1.072 156 K CB 0.942 33.242 32.500 -0.333 0.000 0.822 156 K HN 0.442 nan 8.250 nan 0.000 0.497 157 S N 0.319 115.789 115.700 -0.383 0.000 2.651 157 S HA 0.554 5.024 4.470 0.000 0.000 0.291 157 S C -0.622 173.948 174.600 -0.050 0.000 1.141 157 S CA -0.931 57.174 58.200 -0.159 0.000 1.027 157 S CB 1.490 64.640 63.200 -0.084 0.000 1.043 157 S HN 0.133 nan 8.310 nan 0.000 0.530 158 L N 2.458 123.698 121.223 0.028 0.000 2.319 158 L HA 0.583 4.923 4.340 0.000 0.000 0.281 158 L C -1.141 175.777 176.870 0.079 0.000 1.005 158 L CA -0.656 54.235 54.840 0.085 0.000 0.828 158 L CB 0.964 43.082 42.059 0.097 0.000 1.227 158 L HN 0.788 nan 8.230 nan 0.000 0.415 159 L N 5.427 126.713 121.223 0.105 0.000 2.344 159 L HA 0.721 5.061 4.340 0.000 0.000 0.272 159 L C -0.393 176.542 176.870 0.108 0.000 1.035 159 L CA -1.168 53.747 54.840 0.125 0.000 0.807 159 L CB 1.894 44.059 42.059 0.177 0.000 1.237 159 L HN 0.475 nan 8.230 nan 0.000 0.442 160 V N -1.057 118.926 119.914 0.116 0.000 2.628 160 V HA 0.895 5.015 4.120 0.000 0.000 0.306 160 V C -0.417 175.708 176.094 0.051 0.000 1.045 160 V CA -0.215 62.140 62.300 0.091 0.000 0.905 160 V CB 1.687 33.564 31.823 0.091 0.000 0.997 160 V HN 0.887 nan 8.190 nan 0.000 0.436 161 T N 1.635 116.151 114.554 -0.063 0.000 2.739 161 T HA 0.511 4.861 4.350 0.000 0.000 0.303 161 T C -1.839 172.770 174.700 -0.151 0.000 1.389 161 T CA -0.402 61.527 62.100 -0.284 0.000 1.001 161 T CB 2.277 70.697 68.868 -0.747 0.000 1.436 161 T HN 0.926 nan 8.240 nan 0.000 0.500 162 E N 1.551 121.641 120.200 -0.182 0.000 2.266 162 E HA 0.410 4.760 4.350 0.000 0.000 0.268 162 E C 0.260 176.784 176.600 -0.127 0.000 0.879 162 E CA -0.645 55.693 56.400 -0.102 0.000 0.762 162 E CB 2.019 31.698 29.700 -0.035 0.000 1.199 162 E HN 0.416 nan 8.360 nan 0.000 0.422 163 L N 1.407 122.573 121.223 -0.096 0.000 2.275 163 L HA 0.033 4.373 4.340 0.000 0.000 0.215 163 L C 1.115 177.949 176.870 -0.061 0.000 1.119 163 L CA 1.923 56.715 54.840 -0.080 0.000 0.790 163 L CB -0.907 41.109 42.059 -0.071 0.000 0.919 163 L HN 0.867 nan 8.230 nan 0.000 0.443 164 G N -1.877 106.894 108.800 -0.050 0.000 2.710 164 G HA2 -0.201 3.759 3.960 0.000 0.000 0.668 164 G HA3 -0.201 3.759 3.960 0.000 0.000 0.668 164 G C 0.493 175.388 174.900 -0.008 0.000 1.320 164 G CA -0.047 45.035 45.100 -0.029 0.000 0.860 164 G HN 0.260 nan 8.290 nan 0.000 0.538 165 S N -1.429 114.278 115.700 0.012 0.000 2.535 165 S HA 0.515 4.985 4.470 0.000 0.000 0.214 165 S C 1.252 175.867 174.600 0.026 0.000 0.980 165 S CA 1.155 59.374 58.200 0.030 0.000 0.907 165 S CB 0.522 63.761 63.200 0.065 0.000 0.790 165 S HN 1.905 nan 8.310 nan 0.000 0.510 166 S N 1.448 117.156 115.700 0.014 0.000 2.564 166 S HA 0.352 4.822 4.470 0.000 0.000 0.278 166 S C 0.698 175.301 174.600 0.005 0.000 1.333 166 S CA -0.599 57.608 58.200 0.011 0.000 1.048 166 S CB 0.368 63.570 63.200 0.003 0.000 0.900 166 S HN 0.281 nan 8.310 nan 0.000 0.505 167 R N 2.469 122.974 120.500 0.008 0.000 2.535 167 R HA 0.166 4.506 4.340 0.000 0.000 0.323 167 R C -0.081 176.221 176.300 0.003 0.000 0.979 167 R CA -0.085 56.017 56.100 0.003 0.000 1.120 167 R CB -0.407 29.896 30.300 0.006 0.000 1.306 167 R HN 0.586 nan 8.270 nan 0.000 0.540 168 T N 4.177 118.733 114.554 0.004 0.000 2.831 168 T HA 0.020 4.370 4.350 0.000 0.000 0.291 168 T C -1.381 173.318 174.700 -0.001 0.000 0.981 168 T CA -0.742 61.359 62.100 0.003 0.000 1.174 168 T CB 1.071 69.941 68.868 0.003 0.000 0.929 168 T HN 0.071 nan 8.240 nan 0.000 0.532 169 P HA -0.194 nan 4.420 nan 0.000 0.216 169 P C 1.316 178.614 177.300 -0.004 0.000 1.153 169 P CA 1.206 64.304 63.100 -0.003 0.000 0.858 169 P CB 0.358 32.057 31.700 -0.002 0.000 0.789 170 E N -0.696 119.503 120.200 -0.003 0.000 2.072 170 E HA -0.115 4.235 4.350 0.000 0.000 0.191 170 E C 1.876 178.473 176.600 -0.005 0.000 0.985 170 E CA 1.552 57.950 56.400 -0.004 0.000 0.801 170 E CB -0.249 29.450 29.700 -0.003 0.000 0.750 170 E HN 0.153 nan 8.360 nan 0.000 0.452 171 T N 0.454 115.005 114.554 -0.005 0.000 2.674 171 T HA -0.133 4.217 4.350 0.000 0.000 0.265 171 T C 1.962 176.656 174.700 -0.009 0.000 1.039 171 T CA 1.364 63.460 62.100 -0.007 0.000 1.150 171 T CB -0.259 68.604 68.868 -0.007 0.000 0.864 171 T HN 0.019 nan 8.240 nan 0.000 0.427 172 V N 1.324 121.233 119.914 -0.009 0.000 2.332 172 V HA -0.170 3.950 4.120 0.000 0.000 0.248 172 V C 2.570 178.658 176.094 -0.011 0.000 1.055 172 V CA 1.693 63.986 62.300 -0.013 0.000 1.038 172 V CB -0.597 31.218 31.823 -0.013 0.000 0.651 172 V HN 0.337 nan 8.190 nan 0.000 0.450 173 R N -1.011 119.484 120.500 -0.008 0.000 2.148 173 R HA -0.085 4.255 4.340 0.000 0.000 0.227 173 R C 2.200 178.497 176.300 -0.004 0.000 1.103 173 R CA 1.425 57.521 56.100 -0.007 0.000 0.983 173 R CB -0.140 30.157 30.300 -0.005 0.000 0.874 173 R HN 0.453 nan 8.270 nan 0.000 0.451 174 M N -0.717 118.881 119.600 -0.003 0.000 2.287 174 M HA -0.083 4.397 4.480 0.000 0.000 0.266 174 M C 1.802 178.107 176.300 0.007 0.000 1.079 174 M CA 0.919 56.219 55.300 0.000 0.000 1.146 174 M CB 0.390 32.989 32.600 -0.002 0.000 1.374 174 M HN -0.036 nan 8.290 nan 0.000 0.435 175 V N 0.630 120.546 119.914 0.003 0.000 2.287 175 V HA -0.307 3.813 4.120 0.000 0.000 0.248 175 V C 2.174 178.276 176.094 0.013 0.000 1.053 175 V CA 1.864 64.169 62.300 0.008 0.000 1.027 175 V CB -0.719 31.095 31.823 -0.015 0.000 0.646 175 V HN 0.488 nan 8.190 nan 0.000 0.447 176 L N -0.767 120.454 121.223 -0.003 0.000 2.156 176 L HA -0.091 4.249 4.340 0.000 0.000 0.208 176 L C 2.666 179.538 176.870 0.003 0.000 1.095 176 L CA 1.340 56.174 54.840 -0.010 0.000 0.770 176 L CB -0.595 41.451 42.059 -0.022 0.000 0.914 176 L HN 0.279 nan 8.230 nan 0.000 0.439 177 S N 0.199 115.903 115.700 0.007 0.000 2.370 177 S HA -0.174 4.296 4.470 0.000 0.000 0.226 177 S C 1.837 176.448 174.600 0.018 0.000 1.033 177 S CA 1.508 59.714 58.200 0.010 0.000 1.011 177 S CB -0.180 63.023 63.200 0.005 0.000 0.852 177 S HN 0.438 nan 8.310 nan 0.000 0.457 178 N N 0.785 119.500 118.700 0.026 0.000 2.244 178 N HA 0.047 4.787 4.740 0.000 0.000 0.183 178 N C 1.673 177.217 175.510 0.056 0.000 1.016 178 N CA 0.887 53.954 53.050 0.027 0.000 0.866 178 N CB -0.342 38.175 38.487 0.050 0.000 0.980 178 N HN 0.456 nan 8.380 nan 0.000 0.430 179 M N 0.510 120.158 119.600 0.080 0.000 2.086 179 M HA -0.140 4.340 4.480 0.000 0.000 0.261 179 M C 2.086 178.439 176.300 0.089 0.000 1.067 179 M CA 1.292 56.644 55.300 0.087 0.000 1.116 179 M CB -0.236 32.374 32.600 0.016 0.000 1.348 179 M HN 0.174 nan 8.290 nan 0.000 0.407 180 E N 0.637 120.875 120.200 0.063 0.000 2.058 180 E HA -0.233 4.117 4.350 0.000 0.000 0.194 180 E C 1.841 178.509 176.600 0.113 0.000 0.997 180 E CA 1.514 57.973 56.400 0.099 0.000 0.801 180 E CB 0.127 29.862 29.700 0.059 0.000 0.746 180 E HN 0.393 nan 8.360 nan 0.000 0.450 181 K N 0.191 120.627 120.400 0.059 0.000 2.020 181 K HA -0.187 4.133 4.320 0.000 0.000 0.212 181 K C 2.297 178.920 176.600 0.037 0.000 1.050 181 K CA 1.672 57.977 56.287 0.031 0.000 0.929 181 K CB -0.234 32.263 32.500 -0.005 0.000 0.714 181 K HN 0.192 nan 8.250 nan 0.000 0.443 182 L N -0.399 120.851 121.223 0.045 0.000 2.027 182 L HA -0.165 4.175 4.340 0.000 0.000 0.206 182 L C 2.385 179.329 176.870 0.123 0.000 1.074 182 L CA 0.880 55.748 54.840 0.047 0.000 0.745 182 L CB -0.372 41.705 42.059 0.030 0.000 0.898 182 L HN 0.113 nan 8.230 nan 0.000 0.433 183 F N -0.159 119.795 119.950 0.007 0.000 2.250 183 F HA -0.246 4.281 4.527 -0.000 0.000 0.301 183 F C 2.180 177.987 175.800 0.011 0.000 1.077 183 F CA 1.003 59.013 58.000 0.017 0.000 1.348 183 F CB -0.286 38.727 39.000 0.022 0.000 1.040 183 F HN 0.075 nan 8.300 nan 0.000 0.509 184 C N -0.279 119.054 119.300 0.054 0.000 2.791 184 C HA 0.222 4.682 4.460 0.000 0.000 0.270 184 C C 2.625 177.587 174.990 -0.047 0.000 1.257 184 C CA -0.474 58.528 59.018 -0.027 0.000 1.699 184 C CB -1.639 26.122 27.740 0.036 0.000 1.904 184 C HN 0.402 nan 8.230 nan 0.000 0.603 185 I N 2.383 122.926 120.570 -0.044 0.000 2.208 185 I HA -0.069 4.101 4.170 0.000 0.000 0.245 185 I C -0.721 175.360 176.117 -0.061 0.000 1.097 185 I CA 1.392 62.664 61.300 -0.047 0.000 1.363 185 I CB -1.222 36.751 38.000 -0.045 0.000 1.051 185 I HN 0.369 nan 8.210 nan 0.000 0.413 186 P HA 0.318 nan 4.420 nan 0.000 0.285 186 P C -0.691 176.551 177.300 -0.096 0.000 1.285 186 P CA -0.164 62.858 63.100 -0.130 0.000 0.854 186 P CB 2.052 33.635 31.700 -0.195 0.000 1.180 187 V N -2.329 117.529 119.914 -0.092 0.000 3.211 187 V HA 0.355 4.475 4.120 0.000 0.000 0.319 187 V C 1.560 177.671 176.094 0.028 0.000 1.096 187 V CA -0.359 61.917 62.300 -0.040 0.000 1.029 187 V CB 0.424 32.264 31.823 0.029 0.000 1.137 187 V HN 0.586 nan 8.190 nan 0.000 0.453 188 H N 0.935 119.994 119.070 -0.019 0.000 2.389 188 H HA 0.350 4.906 4.556 -0.000 0.000 0.299 188 H C 1.051 176.403 175.328 0.041 0.000 1.081 188 H CA 0.754 56.797 56.048 -0.009 0.000 1.345 188 H CB 0.487 30.254 29.762 0.009 0.000 1.393 188 H HN 0.970 nan 8.280 nan 0.000 0.520 189 G N -0.543 108.396 108.800 0.232 0.000 2.356 189 G HA2 0.422 4.382 3.960 0.000 0.000 0.294 189 G HA3 0.422 4.382 3.960 0.000 0.000 0.294 189 G C -1.866 173.176 174.900 0.236 0.000 1.423 189 G CA -0.780 44.483 45.100 0.272 0.000 0.806 189 G HN 0.040 nan 8.290 nan 0.000 0.527 190 I N 0.459 121.150 120.570 0.203 0.000 2.582 190 I HA 0.586 4.756 4.170 0.000 0.000 0.292 190 I C -0.463 175.685 176.117 0.053 0.000 1.066 190 I CA -1.041 60.329 61.300 0.117 0.000 1.053 190 I CB 2.399 40.452 38.000 0.088 0.000 1.241 190 I HN 0.288 nan 8.210 nan 0.000 0.421 191 R N 3.236 123.755 120.500 0.031 0.000 2.888 191 R HA 0.764 5.104 4.340 0.000 0.000 0.266 191 R C -1.331 174.954 176.300 -0.026 0.000 1.020 191 R CA -1.042 55.060 56.100 0.002 0.000 0.963 191 R CB 2.186 32.486 30.300 0.001 0.000 1.197 191 R HN 0.573 nan 8.270 nan 0.000 0.481 192 S N 0.077 115.750 115.700 -0.045 0.000 2.720 192 S HA 0.210 4.680 4.470 0.000 0.000 0.278 192 S C 0.168 174.719 174.600 -0.082 0.000 1.172 192 S CA -0.639 57.521 58.200 -0.065 0.000 1.019 192 S CB 2.077 65.230 63.200 -0.079 0.000 1.049 192 S HN 0.326 nan 8.310 nan 0.000 0.483 193 V N 1.954 121.797 119.914 -0.118 0.000 3.590 193 V HA 0.337 4.457 4.120 0.000 0.000 0.265 193 V C 1.631 177.717 176.094 -0.014 0.000 1.239 193 V CA 1.305 63.504 62.300 -0.168 0.000 1.117 193 V CB 0.115 31.661 31.823 -0.462 0.000 0.818 193 V HN 1.287 nan 8.190 nan 0.000 0.451 194 G N 0.724 109.501 108.800 -0.038 0.000 2.179 194 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 194 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 194 G C 0.484 175.412 174.900 0.046 0.000 0.990 194 G CA 0.401 45.496 45.100 -0.008 0.000 0.646 194 G HN 0.845 nan 8.290 nan 0.000 0.517 195 T N -2.132 112.440 114.554 0.030 0.000 2.952 195 T HA 0.786 5.136 4.350 0.000 0.000 0.305 195 T C 1.241 175.909 174.700 -0.054 0.000 1.064 195 T CA 0.700 62.819 62.100 0.032 0.000 1.008 195 T CB 1.568 70.485 68.868 0.082 0.000 1.078 195 T HN 1.429 nan 8.240 nan 0.000 0.459 196 A N 3.193 125.983 122.820 -0.049 0.000 1.930 196 A HA 0.343 4.663 4.320 0.000 0.000 0.217 196 A C 2.489 179.893 177.584 -0.301 0.000 1.175 196 A CA 1.766 53.699 52.037 -0.173 0.000 0.627 196 A CB -1.150 17.839 19.000 -0.018 0.000 0.815 196 A HN 1.313 nan 8.150 nan 0.000 0.443 197 A N -0.580 122.153 122.820 -0.146 0.000 1.929 197 A HA 0.072 4.392 4.320 0.000 0.000 0.216 197 A C 2.158 179.618 177.584 -0.207 0.000 1.176 197 A CA 1.658 53.611 52.037 -0.141 0.000 0.628 197 A CB -0.712 18.271 19.000 -0.027 0.000 0.816 197 A HN 0.377 nan 8.150 nan 0.000 0.444 198 V N 0.757 120.573 119.914 -0.164 0.000 2.453 198 V HA -0.185 3.935 4.120 0.000 0.000 0.247 198 V C 2.229 178.167 176.094 -0.261 0.000 1.048 198 V CA 1.806 63.998 62.300 -0.180 0.000 1.049 198 V CB -0.993 30.809 31.823 -0.036 0.000 0.672 198 V HN 0.492 nan 8.190 nan 0.000 0.457 199 N N 0.383 118.898 118.700 -0.307 0.000 2.069 199 N HA -0.144 4.596 4.740 0.000 0.000 0.191 199 N C 1.821 177.070 175.510 -0.434 0.000 1.031 199 N CA 1.767 54.596 53.050 -0.369 0.000 0.852 199 N CB -0.356 37.843 38.487 -0.481 0.000 1.018 199 N HN 0.415 nan 8.380 nan 0.000 0.423 200 M N -0.446 118.812 119.600 -0.570 0.000 2.175 200 M HA -0.097 4.383 4.480 0.000 0.000 0.264 200 M C 2.145 178.268 176.300 -0.295 0.000 1.063 200 M CA 0.853 55.898 55.300 -0.425 0.000 1.119 200 M CB -0.170 32.191 32.600 -0.398 0.000 1.377 200 M HN 0.159 nan 8.290 nan 0.000 0.415 201 C N 0.325 119.408 119.300 -0.362 0.000 2.432 201 C HA -0.066 4.394 4.460 0.000 0.000 0.280 201 C C 2.530 177.324 174.990 -0.327 0.000 1.353 201 C CA 0.607 59.335 59.018 -0.483 0.000 1.766 201 C CB -1.056 26.101 27.740 -0.973 0.000 1.924 201 C HN 0.518 nan 8.230 nan 0.000 0.509 202 L N -0.229 120.857 121.223 -0.229 0.000 2.313 202 L HA -0.044 4.296 4.340 0.000 0.000 0.214 202 L C 2.424 179.253 176.870 -0.068 0.000 1.119 202 L CA 0.724 55.497 54.840 -0.111 0.000 0.809 202 L CB -0.440 41.559 42.059 -0.101 0.000 0.933 202 L HN 0.184 nan 8.230 nan 0.000 0.449 203 V N 0.025 119.887 119.914 -0.087 0.000 2.379 203 V HA -0.191 3.929 4.120 0.000 0.000 0.245 203 V C 2.739 178.810 176.094 -0.038 0.000 1.044 203 V CA 1.612 63.887 62.300 -0.041 0.000 1.036 203 V CB -0.570 31.238 31.823 -0.026 0.000 0.664 203 V HN 0.450 nan 8.190 nan 0.000 0.453 204 A N 0.827 123.609 122.820 -0.063 0.000 1.940 204 A HA -0.247 4.073 4.320 0.000 0.000 0.219 204 A C 2.439 180.023 177.584 -0.001 0.000 1.176 204 A CA 2.538 54.552 52.037 -0.037 0.000 0.631 204 A CB -0.932 18.038 19.000 -0.050 0.000 0.814 204 A HN 0.640 nan 8.150 nan 0.000 0.446 205 T N -4.505 110.060 114.554 0.019 0.000 3.055 205 T HA 0.344 4.694 4.350 0.000 0.000 0.265 205 T C 1.533 176.250 174.700 0.028 0.000 1.111 205 T CA 1.238 63.372 62.100 0.056 0.000 1.118 205 T CB -0.084 68.846 68.868 0.103 0.000 0.909 205 T HN 1.747 nan 8.240 nan 0.000 0.501 206 G N 0.062 108.870 108.800 0.013 0.000 2.175 206 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 206 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 206 G C 1.141 176.052 174.900 0.019 0.000 0.982 206 G CA 0.073 45.181 45.100 0.012 0.000 0.641 206 G HN 0.899 nan 8.290 nan 0.000 0.527 207 G N 0.464 109.277 108.800 0.022 0.000 2.418 207 G HA2 0.399 4.359 3.960 0.000 0.000 0.217 207 G HA3 0.399 4.359 3.960 0.000 0.000 0.217 207 G C 0.913 175.827 174.900 0.023 0.000 1.158 207 G CA 2.163 47.278 45.100 0.024 0.000 0.771 207 G HN 1.839 nan 8.290 nan 0.000 0.545 208 A N -0.695 122.134 122.820 0.015 0.000 2.354 208 A HA 0.612 4.932 4.320 0.000 0.000 0.321 208 A C 0.334 177.933 177.584 0.025 0.000 1.125 208 A CA -0.368 51.684 52.037 0.026 0.000 0.799 208 A CB 1.170 20.185 19.000 0.025 0.000 1.293 208 A HN 0.039 nan 8.150 nan 0.000 0.452 209 D N -0.009 120.410 120.400 0.032 0.000 2.327 209 D HA 0.369 5.009 4.640 0.000 0.000 0.205 209 D C 0.488 176.808 176.300 0.033 0.000 0.989 209 D CA 1.625 55.639 54.000 0.022 0.000 0.873 209 D CB 0.636 41.440 40.800 0.008 0.000 0.955 209 D HN 0.775 nan 8.370 nan 0.000 0.515 210 A N 0.006 122.864 122.820 0.063 0.000 2.599 210 A HA 0.458 4.778 4.320 0.000 0.000 0.294 210 A C -2.110 175.578 177.584 0.173 0.000 1.055 210 A CA -0.748 51.346 52.037 0.095 0.000 0.683 210 A CB 1.166 20.207 19.000 0.068 0.000 1.278 210 A HN 0.054 nan 8.150 nan 0.000 0.412 211 Y N 1.462 121.784 120.300 0.036 0.000 2.446 211 Y HA 0.764 5.315 4.550 0.000 0.000 0.345 211 Y C -1.122 174.842 175.900 0.108 0.000 0.984 211 Y CA -1.094 57.020 58.100 0.024 0.000 1.058 211 Y CB 1.711 40.142 38.460 -0.049 0.000 1.220 211 Y HN 1.184 nan 8.280 nan 0.000 0.455 212 Y N 2.217 122.038 120.300 -0.799 0.000 2.571 212 Y HA 0.799 5.349 4.550 -0.000 0.000 0.341 212 Y C -1.615 173.765 175.900 -0.866 0.000 1.076 212 Y CA -1.258 56.413 58.100 -0.715 0.000 1.029 212 Y CB 1.891 40.167 38.460 -0.307 0.000 1.308 212 Y HN 0.780 nan 8.280 nan 0.000 0.461 213 E N 2.928 122.781 120.200 -0.578 0.000 2.388 213 E HA 0.523 4.873 4.350 0.000 0.000 0.282 213 E C -2.134 174.377 176.600 -0.147 0.000 1.026 213 E CA -0.875 55.274 56.400 -0.418 0.000 0.820 213 E CB 1.866 31.335 29.700 -0.385 0.000 1.226 213 E HN 0.854 nan 8.360 nan 0.000 0.432 214 M N 2.560 122.101 119.600 -0.098 0.000 2.253 214 M HA 0.554 5.034 4.480 0.000 0.000 0.314 214 M C 0.431 176.676 176.300 -0.092 0.000 1.019 214 M CA 0.095 55.353 55.300 -0.070 0.000 0.932 214 M CB 2.001 34.580 32.600 -0.034 0.000 1.606 214 M HN 0.869 nan 8.290 nan 0.000 0.430 215 G N 2.166 110.888 108.800 -0.131 0.000 2.260 215 G HA2 -0.142 3.818 3.960 0.000 0.000 0.179 215 G HA3 -0.142 3.818 3.960 0.000 0.000 0.179 215 G C -0.131 174.596 174.900 -0.288 0.000 1.002 215 G CA -0.192 44.803 45.100 -0.174 0.000 0.677 215 G HN 0.743 nan 8.290 nan 0.000 0.486 216 I N -0.328 120.103 120.570 -0.232 0.000 3.327 216 I HA 0.645 4.815 4.170 0.000 0.000 0.280 216 I C 0.616 176.399 176.117 -0.557 0.000 1.207 216 I CA -0.583 60.567 61.300 -0.249 0.000 1.280 216 I CB 0.267 38.225 38.000 -0.070 0.000 1.417 216 I HN 0.105 nan 8.210 nan 0.000 0.639 217 H N 0.503 119.369 119.070 -0.341 0.000 2.797 217 H HA 0.267 4.823 4.556 -0.000 0.000 0.362 217 H C 0.823 175.761 175.328 -0.650 0.000 1.183 217 H CA -0.337 55.293 56.048 -0.696 0.000 1.197 217 H CB 1.660 30.557 29.762 -1.443 0.000 1.835 217 H HN 1.009 nan 8.280 nan 0.000 0.567 218 C N -0.611 118.370 119.300 -0.532 0.000 2.413 218 C HA -0.116 4.344 4.460 0.000 0.000 0.277 218 C C 2.340 177.282 174.990 -0.080 0.000 1.265 218 C CA 0.624 59.507 59.018 -0.225 0.000 1.752 218 C CB -1.841 25.822 27.740 -0.128 0.000 1.998 218 C HN 0.918 nan 8.230 nan 0.000 0.489 219 W N 1.822 123.194 121.300 0.121 0.000 2.467 219 W HA 0.191 4.851 4.660 -0.000 0.000 0.275 219 W C 1.593 178.172 176.519 0.100 0.000 1.239 219 W CA 0.850 58.254 57.345 0.099 0.000 1.266 219 W CB -1.101 28.409 29.460 0.082 0.000 1.112 219 W HN 0.109 nan 8.180 nan 0.000 0.576 220 D N 1.297 121.748 120.400 0.085 0.000 2.149 220 D HA -0.167 4.473 4.640 0.000 0.000 0.198 220 D C 2.187 178.537 176.300 0.083 0.000 0.990 220 D CA 2.767 56.844 54.000 0.127 0.000 0.839 220 D CB -0.260 40.567 40.800 0.046 0.000 0.948 220 D HN 0.384 nan 8.370 nan 0.000 0.460 221 V N -3.327 116.625 119.914 0.062 0.000 3.502 221 V HA 0.489 4.609 4.120 0.000 0.000 0.288 221 V C 1.925 178.061 176.094 0.071 0.000 1.461 221 V CA 0.456 62.790 62.300 0.057 0.000 1.029 221 V CB 0.295 32.172 31.823 0.089 0.000 0.843 221 V HN 0.010 nan 8.190 nan 0.000 0.438 222 A N 1.939 124.817 122.820 0.096 0.000 1.940 222 A HA 0.066 4.386 4.320 0.000 0.000 0.219 222 A C 2.235 179.854 177.584 0.058 0.000 1.176 222 A CA 2.223 54.309 52.037 0.083 0.000 0.631 222 A CB -1.176 17.873 19.000 0.082 0.000 0.814 222 A HN 0.745 nan 8.150 nan 0.000 0.446 223 G N -0.949 107.899 108.800 0.080 0.000 2.394 223 G HA2 0.126 4.086 3.960 0.000 0.000 0.215 223 G HA3 0.126 4.086 3.960 0.000 0.000 0.215 223 G C 1.601 176.535 174.900 0.056 0.000 1.165 223 G CA 1.090 46.244 45.100 0.090 0.000 0.784 223 G HN 0.798 nan 8.290 nan 0.000 0.535 224 A N 0.561 123.387 122.820 0.011 0.000 2.123 224 A HA 0.375 4.695 4.320 0.000 0.000 0.214 224 A C 2.519 180.060 177.584 -0.072 0.000 1.152 224 A CA 1.409 53.419 52.037 -0.045 0.000 0.728 224 A CB -0.501 18.432 19.000 -0.111 0.000 0.814 224 A HN 0.422 nan 8.150 nan 0.000 0.464 225 G N 0.185 108.940 108.800 -0.075 0.000 2.418 225 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 225 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 225 G C 1.485 176.329 174.900 -0.093 0.000 1.158 225 G CA 1.161 46.176 45.100 -0.141 0.000 0.771 225 G HN 0.517 nan 8.290 nan 0.000 0.545 226 I N 0.198 120.750 120.570 -0.031 0.000 2.876 226 I HA 0.109 4.279 4.170 0.000 0.000 0.264 226 I C 2.378 178.509 176.117 0.023 0.000 1.204 226 I CA 0.268 61.569 61.300 0.002 0.000 1.485 226 I CB 0.034 38.054 38.000 0.034 0.000 1.103 226 I HN 0.123 nan 8.210 nan 0.000 0.446 227 I N -0.052 120.534 120.570 0.026 0.000 2.286 227 I HA -0.249 3.921 4.170 0.000 0.000 0.248 227 I C 2.395 178.508 176.117 -0.007 0.000 1.115 227 I CA 1.087 62.409 61.300 0.036 0.000 1.392 227 I CB -0.436 37.589 38.000 0.043 0.000 1.065 227 I HN 0.082 nan 8.210 nan 0.000 0.418 228 V N 1.042 120.929 119.914 -0.045 0.000 2.323 228 V HA -0.237 3.883 4.120 0.000 0.000 0.244 228 V C 2.720 178.788 176.094 -0.043 0.000 1.041 228 V CA 2.470 64.737 62.300 -0.056 0.000 1.025 228 V CB -1.033 30.740 31.823 -0.083 0.000 0.656 228 V HN 0.610 nan 8.190 nan 0.000 0.451 229 T N -2.121 112.407 114.554 -0.044 0.000 2.821 229 T HA -0.153 4.197 4.350 0.000 0.000 0.267 229 T C 1.640 176.332 174.700 -0.013 0.000 1.046 229 T CA 1.139 63.220 62.100 -0.031 0.000 1.139 229 T CB -0.291 68.558 68.868 -0.031 0.000 0.871 229 T HN 0.376 nan 8.240 nan 0.000 0.454 230 E N 1.542 121.741 120.200 -0.001 0.000 2.418 230 E HA 0.196 4.546 4.350 0.000 0.000 0.197 230 E C 2.084 178.670 176.600 -0.023 0.000 1.026 230 E CA 0.737 57.141 56.400 0.007 0.000 0.862 230 E CB -0.276 29.448 29.700 0.040 0.000 0.799 230 E HN 0.734 nan 8.360 nan 0.000 0.518 231 A N -0.223 122.580 122.820 -0.029 0.000 2.275 231 A HA 0.355 4.675 4.320 0.000 0.000 0.212 231 A C 1.573 179.135 177.584 -0.036 0.000 1.201 231 A CA 0.876 52.886 52.037 -0.045 0.000 0.843 231 A CB 0.105 19.084 19.000 -0.036 0.000 0.873 231 A HN 0.235 nan 8.150 nan 0.000 0.492 232 G N -2.080 106.704 108.800 -0.027 0.000 2.163 232 G HA2 0.004 3.964 3.960 0.000 0.000 0.213 232 G HA3 0.004 3.964 3.960 0.000 0.000 0.213 232 G C 0.701 175.588 174.900 -0.021 0.000 0.991 232 G CA 0.146 45.233 45.100 -0.021 0.000 0.653 232 G HN 1.242 nan 8.290 nan 0.000 0.518 233 G N -0.986 107.798 108.800 -0.026 0.000 2.563 233 G HA2 0.787 4.747 3.960 0.000 0.000 0.283 233 G HA3 0.787 4.747 3.960 0.000 0.000 0.283 233 G C 0.221 175.102 174.900 -0.032 0.000 1.309 233 G CA 0.338 45.421 45.100 -0.028 0.000 1.022 233 G HN 1.591 nan 8.290 nan 0.000 0.501 234 V N -2.309 117.584 119.914 -0.036 0.000 2.823 234 V HA 0.802 4.922 4.120 0.000 0.000 0.312 234 V C -0.451 175.601 176.094 -0.068 0.000 1.072 234 V CA -1.121 61.155 62.300 -0.041 0.000 0.937 234 V CB 1.572 33.381 31.823 -0.024 0.000 1.013 234 V HN 0.582 nan 8.190 nan 0.000 0.430 235 L N 4.178 125.345 121.223 -0.094 0.000 2.330 235 L HA 0.822 5.162 4.340 0.000 0.000 0.271 235 L C -0.269 176.582 176.870 -0.032 0.000 1.013 235 L CA -0.522 54.218 54.840 -0.165 0.000 0.816 235 L CB 1.947 43.745 42.059 -0.433 0.000 1.287 235 L HN 0.890 nan 8.230 nan 0.000 0.435 236 M N 1.626 121.240 119.600 0.023 0.000 2.490 236 M HA 0.280 4.760 4.480 0.000 0.000 0.286 236 M C -1.977 174.412 176.300 0.149 0.000 1.185 236 M CA -0.597 54.760 55.300 0.096 0.000 0.912 236 M CB 2.382 35.003 32.600 0.034 0.000 1.744 236 M HN 0.542 nan 8.290 nan 0.000 0.494 237 D N 1.822 122.307 120.400 0.142 0.000 2.382 237 D HA 0.160 4.800 4.640 0.000 0.000 0.240 237 D C 0.826 177.153 176.300 0.045 0.000 1.146 237 D CA 0.072 54.133 54.000 0.101 0.000 0.897 237 D CB 1.766 42.590 40.800 0.040 0.000 1.197 237 D HN 0.493 nan 8.370 nan 0.000 0.432 238 V N 2.256 122.186 119.914 0.027 0.000 2.867 238 V HA -0.216 3.904 4.120 0.000 0.000 0.260 238 V C 2.338 178.420 176.094 -0.020 0.000 1.099 238 V CA 2.201 64.498 62.300 -0.005 0.000 1.122 238 V CB -0.842 30.979 31.823 -0.004 0.000 0.708 238 V HN 0.750 nan 8.190 nan 0.000 0.490 239 T N -2.797 111.749 114.554 -0.014 0.000 3.035 239 T HA 0.187 4.537 4.350 0.000 0.000 0.268 239 T C 1.673 176.362 174.700 -0.019 0.000 1.109 239 T CA 1.161 63.248 62.100 -0.020 0.000 1.119 239 T CB 0.344 69.200 68.868 -0.020 0.000 0.900 239 T HN 0.848 nan 8.240 nan 0.000 0.503 240 G N 0.418 109.210 108.800 -0.013 0.000 2.232 240 G HA2 -0.069 3.891 3.960 0.000 0.000 0.226 240 G HA3 -0.069 3.891 3.960 0.000 0.000 0.226 240 G C 0.535 175.434 174.900 -0.002 0.000 0.996 240 G CA -0.072 45.021 45.100 -0.011 0.000 0.626 240 G HN 0.985 nan 8.290 nan 0.000 0.509 241 G N 0.865 109.664 108.800 -0.001 0.000 2.553 241 G HA2 0.612 4.572 3.960 0.000 0.000 0.278 241 G HA3 0.612 4.572 3.960 0.000 0.000 0.278 241 G C -1.771 173.142 174.900 0.021 0.000 1.349 241 G CA -0.168 44.933 45.100 0.002 0.000 1.037 241 G HN 0.370 nan 8.290 nan 0.000 0.508 242 P HA 0.189 nan 4.420 nan 0.000 0.277 242 P C -0.637 176.711 177.300 0.081 0.000 1.240 242 P CA -0.594 62.537 63.100 0.051 0.000 0.798 242 P CB 0.830 32.546 31.700 0.026 0.000 0.979 243 F N 2.172 122.106 119.950 -0.027 0.000 2.578 243 F HA 0.126 4.653 4.527 -0.000 0.000 0.376 243 F C 0.280 176.058 175.800 -0.037 0.000 1.085 243 F CA 0.345 58.328 58.000 -0.030 0.000 1.260 243 F CB -0.141 38.844 39.000 -0.024 0.000 1.095 243 F HN 0.161 nan 8.300 nan 0.000 0.573 244 D N 6.328 126.274 120.400 -0.757 0.000 2.471 244 D HA 0.101 4.740 4.640 0.000 0.000 0.245 244 D C 0.634 176.291 176.300 -1.072 0.000 1.116 244 D CA -0.483 53.102 54.000 -0.692 0.000 0.853 244 D CB 1.276 41.868 40.800 -0.346 0.000 1.123 244 D HN 0.637 nan 8.370 nan 0.000 0.540 245 L N 4.034 124.669 121.223 -0.979 0.000 2.261 245 L HA -0.049 4.291 4.340 0.000 0.000 0.216 245 L C 1.481 178.137 176.870 -0.356 0.000 1.114 245 L CA 1.520 55.965 54.840 -0.660 0.000 0.777 245 L CB -0.118 41.785 42.059 -0.260 0.000 0.910 245 L HN 0.526 nan 8.230 nan 0.000 0.440 246 M N -1.920 117.495 119.600 -0.310 0.000 2.371 246 M HA 0.183 4.663 4.480 0.000 0.000 0.246 246 M C 1.881 178.067 176.300 -0.190 0.000 1.103 246 M CA 0.645 55.823 55.300 -0.203 0.000 1.010 246 M CB -0.659 31.855 32.600 -0.143 0.000 1.457 246 M HN 0.454 nan 8.290 nan 0.000 0.486 247 S N -0.118 115.445 115.700 -0.229 0.000 2.558 247 S HA 0.067 4.537 4.470 0.000 0.000 0.217 247 S C 1.048 175.558 174.600 -0.150 0.000 0.975 247 S CA -0.156 57.941 58.200 -0.172 0.000 0.912 247 S CB 0.047 63.142 63.200 -0.176 0.000 0.776 247 S HN 0.480 nan 8.310 nan 0.000 0.526 248 R N -0.002 120.390 120.500 -0.180 0.000 3.989 248 R HA -0.124 4.216 4.340 0.000 0.000 0.377 248 R C -0.677 175.547 176.300 -0.127 0.000 1.158 248 R CA 1.026 57.005 56.100 -0.202 0.000 1.035 248 R CB -2.286 27.884 30.300 -0.216 0.000 1.557 248 R HN 0.605 nan 8.270 nan 0.000 0.551 249 R N -0.199 120.262 120.500 -0.065 0.000 2.673 249 R HA 0.726 5.066 4.340 0.000 0.000 0.281 249 R C -0.978 175.385 176.300 0.106 0.000 0.991 249 R CA -0.743 55.353 56.100 -0.007 0.000 0.896 249 R CB 3.032 33.320 30.300 -0.020 0.000 1.201 249 R HN -0.037 nan 8.270 nan 0.000 0.457 250 V N 4.330 124.305 119.914 0.102 0.000 2.924 250 V HA 0.490 4.610 4.120 0.000 0.000 0.300 250 V C -1.545 174.572 176.094 0.038 0.000 1.227 250 V CA -0.589 61.809 62.300 0.163 0.000 0.954 250 V CB 2.240 34.192 31.823 0.216 0.000 1.055 250 V HN 0.665 nan 8.190 nan 0.000 0.429 251 I N 5.759 126.355 120.570 0.043 0.000 2.378 251 I HA 0.766 4.936 4.170 0.000 0.000 0.291 251 I C 0.238 176.355 176.117 0.001 0.000 0.992 251 I CA -0.531 60.778 61.300 0.015 0.000 1.154 251 I CB 1.942 39.947 38.000 0.009 0.000 1.315 251 I HN 0.770 nan 8.210 nan 0.000 0.448 252 A N 5.822 128.680 122.820 0.063 0.000 2.328 252 A HA 0.864 5.184 4.320 0.000 0.000 0.318 252 A C -0.317 177.297 177.584 0.051 0.000 1.347 252 A CA -0.355 51.703 52.037 0.034 0.000 0.842 252 A CB 0.671 19.712 19.000 0.068 0.000 1.148 252 A HN 0.758 nan 8.150 nan 0.000 0.499 253 A N 2.156 124.981 122.820 0.010 0.000 2.346 253 A HA 0.660 4.980 4.320 0.000 0.000 0.313 253 A C 0.997 178.578 177.584 -0.004 0.000 1.140 253 A CA -0.310 51.734 52.037 0.012 0.000 0.826 253 A CB 0.656 19.657 19.000 0.002 0.000 1.332 253 A HN 0.861 nan 8.150 nan 0.000 0.457 254 N N 0.161 118.859 118.700 -0.003 0.000 2.188 254 N HA -0.059 4.681 4.740 0.000 0.000 0.184 254 N C 0.043 175.545 175.510 -0.013 0.000 1.018 254 N CA 1.677 54.722 53.050 -0.010 0.000 0.858 254 N CB -0.615 37.868 38.487 -0.008 0.000 0.989 254 N HN 0.799 nan 8.380 nan 0.000 0.426 255 N N -2.652 116.039 118.700 -0.014 0.000 2.825 255 N HA 0.300 5.040 4.740 0.000 0.000 0.253 255 N C -0.055 175.445 175.510 -0.017 0.000 1.426 255 N CA -0.944 52.097 53.050 -0.015 0.000 0.851 255 N CB 1.270 39.748 38.487 -0.015 0.000 1.470 255 N HN -0.189 nan 8.380 nan 0.000 0.517 256 R N 0.040 120.531 120.500 -0.016 0.000 2.148 256 R HA 0.273 4.613 4.340 0.000 0.000 0.227 256 R C 1.118 177.406 176.300 -0.020 0.000 1.103 256 R CA 1.291 57.381 56.100 -0.016 0.000 0.983 256 R CB -0.612 29.681 30.300 -0.013 0.000 0.874 256 R HN 0.781 nan 8.270 nan 0.000 0.451 257 I N -0.269 120.289 120.570 -0.021 0.000 2.252 257 I HA -0.269 3.901 4.170 0.000 0.000 0.245 257 I C 1.904 178.003 176.117 -0.031 0.000 1.102 257 I CA 1.081 62.366 61.300 -0.025 0.000 1.385 257 I CB -0.211 37.774 38.000 -0.024 0.000 1.064 257 I HN 0.166 nan 8.210 nan 0.000 0.414 258 L N 0.444 121.649 121.223 -0.030 0.000 2.027 258 L HA -0.158 4.182 4.340 0.000 0.000 0.206 258 L C 2.932 179.778 176.870 -0.040 0.000 1.074 258 L CA 1.319 56.138 54.840 -0.035 0.000 0.745 258 L CB -0.792 41.251 42.059 -0.027 0.000 0.898 258 L HN 0.238 nan 8.230 nan 0.000 0.433 259 A N 0.223 123.024 122.820 -0.031 0.000 1.892 259 A HA -0.257 4.063 4.320 0.000 0.000 0.218 259 A C 2.096 179.653 177.584 -0.044 0.000 1.188 259 A CA 1.964 53.981 52.037 -0.033 0.000 0.631 259 A CB -0.533 18.455 19.000 -0.021 0.000 0.822 259 A HN 0.487 nan 8.150 nan 0.000 0.447 260 E N -1.410 118.767 120.200 -0.038 0.000 2.274 260 E HA -0.153 4.197 4.350 0.000 0.000 0.194 260 E C 2.196 178.765 176.600 -0.052 0.000 0.996 260 E CA 0.910 57.286 56.400 -0.040 0.000 0.840 260 E CB -0.047 29.634 29.700 -0.030 0.000 0.772 260 E HN 0.480 nan 8.360 nan 0.000 0.491 261 R N 1.293 121.759 120.500 -0.057 0.000 2.093 261 R HA 0.001 4.341 4.340 0.000 0.000 0.224 261 R C 1.890 178.135 176.300 -0.091 0.000 1.101 261 R CA 0.959 57.020 56.100 -0.064 0.000 0.979 261 R CB -0.359 29.906 30.300 -0.059 0.000 0.877 261 R HN 0.117 nan 8.270 nan 0.000 0.441 262 I N 0.467 120.968 120.570 -0.114 0.000 2.226 262 I HA -0.214 3.956 4.170 0.000 0.000 0.245 262 I C 2.241 178.244 176.117 -0.191 0.000 1.100 262 I CA 1.343 62.530 61.300 -0.189 0.000 1.374 262 I CB -0.444 37.420 38.000 -0.226 0.000 1.057 262 I HN 0.282 nan 8.210 nan 0.000 0.413 263 A N 0.983 123.724 122.820 -0.132 0.000 1.908 263 A HA -0.289 4.031 4.320 0.000 0.000 0.218 263 A C 2.380 179.911 177.584 -0.089 0.000 1.181 263 A CA 2.165 54.140 52.037 -0.103 0.000 0.627 263 A CB -0.595 18.367 19.000 -0.064 0.000 0.818 263 A HN 0.427 nan 8.150 nan 0.000 0.445 264 K N -0.504 119.849 120.400 -0.079 0.000 2.063 264 K HA -0.202 4.118 4.320 0.000 0.000 0.208 264 K C 1.748 178.305 176.600 -0.071 0.000 1.048 264 K CA 1.701 57.950 56.287 -0.064 0.000 0.928 264 K CB -0.152 32.315 32.500 -0.055 0.000 0.713 264 K HN 0.392 nan 8.250 nan 0.000 0.442 265 E N 1.250 121.395 120.200 -0.093 0.000 2.072 265 E HA -0.088 4.262 4.350 0.000 0.000 0.191 265 E C 1.351 177.893 176.600 -0.096 0.000 0.985 265 E CA 0.998 57.343 56.400 -0.092 0.000 0.801 265 E CB -0.323 29.311 29.700 -0.111 0.000 0.750 265 E HN 0.578 nan 8.360 nan 0.000 0.452 266 I N -0.817 119.674 120.570 -0.131 0.000 2.577 266 I HA 0.286 4.456 4.170 0.000 0.000 0.300 266 I C -0.090 175.983 176.117 -0.073 0.000 0.990 266 I CA -0.786 60.443 61.300 -0.117 0.000 1.283 266 I CB 1.042 38.926 38.000 -0.193 0.000 1.411 266 I HN -0.224 nan 8.210 nan 0.000 0.515 267 Q N 3.159 122.931 119.800 -0.046 0.000 2.222 267 Q HA 0.502 4.842 4.340 0.000 0.000 0.252 267 Q C -0.902 175.084 176.000 -0.023 0.000 0.926 267 Q CA -0.944 54.840 55.803 -0.032 0.000 0.899 267 Q CB 2.744 31.468 28.738 -0.023 0.000 1.250 267 Q HN 0.588 nan 8.270 nan 0.000 0.441 268 V N 3.396 123.296 119.914 -0.023 0.000 2.583 268 V HA 0.196 4.316 4.120 0.000 0.000 0.287 268 V C 0.081 176.164 176.094 -0.017 0.000 1.051 268 V CA -0.141 62.147 62.300 -0.020 0.000 1.010 268 V CB 0.771 32.580 31.823 -0.023 0.000 0.988 268 V HN 0.598 nan 8.190 nan 0.000 0.478 269 I N 7.338 127.899 120.570 -0.017 0.000 2.353 269 I HA 0.334 4.504 4.170 0.000 0.000 0.293 269 I C -1.911 174.192 176.117 -0.024 0.000 0.992 269 I CA -1.786 59.503 61.300 -0.018 0.000 1.268 269 I CB 1.719 39.709 38.000 -0.017 0.000 1.387 269 I HN 0.492 nan 8.210 nan 0.000 0.478 270 P HA 0.203 nan 4.420 nan 0.000 0.271 270 P C -1.147 176.138 177.300 -0.026 0.000 1.226 270 P CA -0.185 62.902 63.100 -0.023 0.000 0.765 270 P CB 0.848 32.538 31.700 -0.017 0.000 0.835 271 L N 2.387 123.590 121.223 -0.033 0.000 2.388 271 L HA 0.386 4.726 4.340 0.000 0.000 0.264 271 L C 0.319 177.168 176.870 -0.035 0.000 0.998 271 L CA -0.914 53.902 54.840 -0.040 0.000 0.817 271 L CB 1.789 43.808 42.059 -0.065 0.000 1.338 271 L HN 0.439 nan 8.230 nan 0.000 0.414 272 Q N 2.666 122.452 119.800 -0.023 0.000 2.296 272 Q HA 0.258 4.598 4.340 0.000 0.000 0.262 272 Q C -0.258 175.729 176.000 -0.022 0.000 0.981 272 Q CA -0.340 55.456 55.803 -0.012 0.000 0.905 272 Q CB 0.791 29.536 28.738 0.013 0.000 1.186 272 Q HN 0.456 nan 8.270 nan 0.000 0.399 273 R N 2.694 123.177 120.500 -0.029 0.000 2.738 273 R HA -0.024 4.316 4.340 0.000 0.000 0.268 273 R C 0.346 176.636 176.300 -0.016 0.000 1.062 273 R CA -0.411 55.662 56.100 -0.045 0.000 1.158 273 R CB 0.413 30.683 30.300 -0.050 0.000 1.046 273 R HN 0.703 nan 8.270 nan 0.000 0.493 274 D N 0.972 121.352 120.400 -0.032 0.000 2.224 274 D HA -0.109 4.531 4.640 0.000 0.000 0.205 274 D C 0.656 176.974 176.300 0.031 0.000 0.965 274 D CA 1.262 55.268 54.000 0.010 0.000 0.852 274 D CB -0.019 40.750 40.800 -0.052 0.000 0.947 274 D HN 0.544 nan 8.370 nan 0.000 0.494 275 D N -0.038 120.361 120.400 -0.001 0.000 2.358 275 D HA 0.023 4.663 4.640 0.000 0.000 0.224 275 D C -0.189 176.115 176.300 0.007 0.000 1.123 275 D CA -0.047 53.957 54.000 0.006 0.000 0.833 275 D CB -0.381 40.409 40.800 -0.017 0.000 0.946 275 D HN 0.068 nan 8.370 nan 0.000 0.505 276 E N -0.072 120.135 120.200 0.012 0.000 2.191 276 E HA 0.570 4.920 4.350 0.000 0.000 0.263 276 E C -0.638 175.978 176.600 0.026 0.000 0.881 276 E CA -0.279 56.128 56.400 0.012 0.000 0.757 276 E CB 1.490 31.191 29.700 0.002 0.000 1.147 276 E HN 0.349 nan 8.360 nan 0.000 0.414 277 D N 0.000 120.416 120.400 0.026 0.000 6.856 277 D HA 0.000 4.640 4.640 0.000 0.000 0.175 277 D CA 0.000 nan 54.000 nan 0.000 0.868 277 D CB 0.000 nan 40.800 nan 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683