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 3fem_1_D DATA FIRST_RESID 3 DATA SEQUENCE GEDFKIKSGL AQMLKGGVIM DVVTPEQAKI AEKSGACAVM ALESIPADMR DATA SEQUENCE KSGKVCRMSD PKMIKDIMNS VSIPVMAKVR IGHFVEAQII EALEVDYIDE DATA SEQUENCE SEVLTPADWT HHIEKDKFKV PFVCGAKDLG EALRRINEGA AMIRTKGEAG DATA SEQUENCE TGDVSEAVKH IRRITEEIKA CQQLKSEDDI AKVAEEMRVP VSLLKDVLEK DATA SEQUENCE GKLPVVNFAA GGVATPADAA LLMQLGCDGV FVGSGIFKSS NPVRLATAVV DATA SEQUENCE EATTHFDNPS KLLEVSSDLG ELMGGVSIES I 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.989 174.900 0.149 0.000 0.946 3 G CA 0.000 45.157 45.100 0.095 0.000 0.502 4 E N 1.104 121.361 120.200 0.094 0.000 2.045 4 E HA -0.214 4.136 4.350 0.000 0.000 0.212 4 E C 2.201 178.854 176.600 0.087 0.000 1.039 4 E CA 2.587 59.034 56.400 0.078 0.000 0.860 4 E CB -0.179 29.551 29.700 0.049 0.000 0.776 4 E HN 0.546 nan 8.360 nan 0.000 0.467 5 D N 0.235 120.688 120.400 0.088 0.000 2.154 5 D HA -0.263 4.377 4.640 0.000 0.000 0.190 5 D C 1.826 178.197 176.300 0.118 0.000 1.003 5 D CA 1.375 55.428 54.000 0.088 0.000 0.849 5 D CB -0.961 39.891 40.800 0.086 0.000 0.942 5 D HN 0.256 nan 8.370 nan 0.000 0.446 6 F N 1.467 121.431 119.950 0.023 0.000 2.069 6 F HA -0.125 4.402 4.527 0.000 0.000 0.298 6 F C 2.086 177.904 175.800 0.029 0.000 1.113 6 F CA 1.621 59.639 58.000 0.029 0.000 1.214 6 F CB -0.148 38.867 39.000 0.026 0.000 0.978 6 F HN -0.199 nan 8.300 nan 0.000 0.474 7 K N 0.252 120.720 120.400 0.113 0.000 2.360 7 K HA -0.167 4.153 4.320 0.000 0.000 0.201 7 K C 1.958 178.502 176.600 -0.093 0.000 1.046 7 K CA 1.609 57.894 56.287 -0.004 0.000 0.940 7 K CB -0.315 32.247 32.500 0.104 0.000 0.748 7 K HN 0.425 nan 8.250 nan 0.000 0.465 8 I N 0.847 121.372 120.570 -0.074 0.000 2.277 8 I HA -0.251 3.919 4.170 0.000 0.000 0.243 8 I C 1.985 178.021 176.117 -0.134 0.000 1.094 8 I CA 1.199 62.453 61.300 -0.077 0.000 1.393 8 I CB -0.128 37.848 38.000 -0.040 0.000 1.078 8 I HN 0.061 nan 8.210 nan 0.000 0.417 9 K N 0.354 120.642 120.400 -0.187 0.000 2.026 9 K HA -0.174 4.146 4.320 0.000 0.000 0.208 9 K C 2.356 178.785 176.600 -0.284 0.000 1.048 9 K CA 1.720 57.877 56.287 -0.217 0.000 0.929 9 K CB -0.388 31.994 32.500 -0.197 0.000 0.713 9 K HN 0.113 nan 8.250 nan 0.000 0.439 10 S N 0.340 115.726 115.700 -0.524 0.000 2.365 10 S HA -0.161 4.309 4.470 0.000 0.000 0.225 10 S C 2.117 176.618 174.600 -0.165 0.000 1.039 10 S CA 1.664 59.605 58.200 -0.433 0.000 1.033 10 S CB -0.707 62.168 63.200 -0.541 0.000 0.887 10 S HN 0.524 nan 8.310 nan 0.000 0.447 11 G N 1.441 110.161 108.800 -0.133 0.000 2.446 11 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 11 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 11 G C 1.423 176.317 174.900 -0.011 0.000 1.168 11 G CA 1.024 46.093 45.100 -0.051 0.000 0.771 11 G HN 0.521 nan 8.290 nan 0.000 0.551 12 L N 0.689 121.896 121.223 -0.026 0.000 2.012 12 L HA -0.111 4.229 4.340 0.000 0.000 0.210 12 L C 3.437 180.433 176.870 0.211 0.000 1.073 12 L CA 1.220 56.082 54.840 0.037 0.000 0.748 12 L CB -0.449 41.529 42.059 -0.136 0.000 0.891 12 L HN 0.319 nan 8.230 nan 0.000 0.431 13 A N -1.035 121.896 122.820 0.185 0.000 1.858 13 A HA -0.241 4.079 4.320 0.000 0.000 0.216 13 A C 2.259 179.878 177.584 0.058 0.000 1.190 13 A CA 1.402 53.536 52.037 0.162 0.000 0.617 13 A CB -0.614 18.433 19.000 0.077 0.000 0.827 13 A HN 0.384 nan 8.150 nan 0.000 0.443 14 Q N -0.641 119.188 119.800 0.049 0.000 2.234 14 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 14 Q C 2.054 178.100 176.000 0.076 0.000 0.980 14 Q CA 1.762 57.603 55.803 0.064 0.000 0.869 14 Q CB -0.282 28.480 28.738 0.039 0.000 0.912 14 Q HN 0.878 nan 8.270 nan 0.000 0.436 15 M N -1.231 118.409 119.600 0.067 0.000 2.557 15 M HA -0.066 4.414 4.480 0.000 0.000 0.259 15 M C 0.896 177.237 176.300 0.068 0.000 1.086 15 M CA 1.047 56.386 55.300 0.064 0.000 1.096 15 M CB 0.045 32.682 32.600 0.061 0.000 1.424 15 M HN 0.077 nan 8.290 nan 0.000 0.488 16 L N 0.628 121.895 121.223 0.074 0.000 2.591 16 L HA 0.188 4.528 4.340 0.000 0.000 0.228 16 L C 0.686 177.692 176.870 0.226 0.000 1.133 16 L CA -0.191 54.699 54.840 0.083 0.000 0.880 16 L CB -0.328 41.692 42.059 -0.065 0.000 1.033 16 L HN 0.206 nan 8.230 nan 0.000 0.450 17 K N 0.851 121.368 120.400 0.194 0.000 2.569 17 K HA -0.029 4.291 4.320 0.000 0.000 0.280 17 K C 1.226 177.848 176.600 0.037 0.000 0.984 17 K CA 1.068 57.442 56.287 0.144 0.000 1.064 17 K CB 0.260 32.814 32.500 0.090 0.000 0.866 17 K HN 0.323 nan 8.250 nan 0.000 0.492 18 G N 1.920 110.670 108.800 -0.083 0.000 2.179 18 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 18 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 18 G C 0.493 175.329 174.900 -0.107 0.000 0.977 18 G CA 0.216 45.261 45.100 -0.093 0.000 0.641 18 G HN 0.878 nan 8.290 nan 0.000 0.533 19 G N -1.395 107.356 108.800 -0.082 0.000 2.557 19 G HA2 0.648 4.608 3.960 0.000 0.000 0.292 19 G HA3 0.648 4.608 3.960 0.000 0.000 0.292 19 G C -0.631 174.214 174.900 -0.091 0.000 1.237 19 G CA 0.064 45.135 45.100 -0.049 0.000 0.978 19 G HN 0.989 nan 8.290 nan 0.000 0.498 20 V N 0.368 120.239 119.914 -0.071 0.000 2.483 20 V HA 0.347 4.467 4.120 0.000 0.000 0.297 20 V C -0.637 175.388 176.094 -0.116 0.000 1.027 20 V CA -0.417 61.828 62.300 -0.091 0.000 0.855 20 V CB 1.381 33.163 31.823 -0.069 0.000 0.995 20 V HN 0.532 nan 8.190 nan 0.000 0.424 21 I N 5.550 125.986 120.570 -0.224 0.000 2.428 21 I HA 0.537 4.707 4.170 0.000 0.000 0.296 21 I C 0.120 176.181 176.117 -0.093 0.000 0.985 21 I CA -0.038 61.102 61.300 -0.267 0.000 1.260 21 I CB 1.390 39.001 38.000 -0.649 0.000 1.389 21 I HN 0.415 nan 8.210 nan 0.000 0.484 22 M N 3.734 123.332 119.600 -0.003 0.000 2.395 22 M HA 0.359 4.839 4.480 0.000 0.000 0.307 22 M C -1.347 175.028 176.300 0.125 0.000 1.091 22 M CA -0.852 54.501 55.300 0.089 0.000 0.919 22 M CB 1.965 34.636 32.600 0.118 0.000 1.662 22 M HN 0.401 nan 8.290 nan 0.000 0.440 23 D N 2.672 123.168 120.400 0.161 0.000 2.343 23 D HA 0.361 5.001 4.640 0.000 0.000 0.255 23 D C -0.640 175.724 176.300 0.107 0.000 1.187 23 D CA 0.106 54.182 54.000 0.128 0.000 0.875 23 D CB 0.909 41.784 40.800 0.124 0.000 1.136 23 D HN 0.337 nan 8.370 nan 0.000 0.469 24 V N 0.434 120.357 119.914 0.014 0.000 2.715 24 V HA 0.528 4.648 4.120 0.000 0.000 0.310 24 V C 0.382 176.405 176.094 -0.118 0.000 1.054 24 V CA -0.752 61.482 62.300 -0.110 0.000 0.928 24 V CB 1.928 33.695 31.823 -0.092 0.000 1.007 24 V HN 0.266 nan 8.190 nan 0.000 0.437 25 V N 1.969 121.766 119.914 -0.195 0.000 3.612 25 V HA 0.291 4.411 4.120 0.000 0.000 0.268 25 V C 0.817 176.835 176.094 -0.128 0.000 1.365 25 V CA 1.323 63.542 62.300 -0.135 0.000 1.044 25 V CB 0.409 32.154 31.823 -0.130 0.000 0.820 25 V HN 1.226 nan 8.190 nan 0.000 0.444 26 T N -4.412 110.043 114.554 -0.165 0.000 2.885 26 T HA 0.372 4.722 4.350 0.000 0.000 0.322 26 T C -2.674 171.953 174.700 -0.121 0.000 1.387 26 T CA -1.186 60.840 62.100 -0.124 0.000 1.041 26 T CB 1.958 70.754 68.868 -0.119 0.000 1.287 26 T HN -0.188 nan 8.240 nan 0.000 0.491 27 P HA -0.105 nan 4.420 nan 0.000 0.216 27 P C 1.157 178.422 177.300 -0.058 0.000 1.154 27 P CA 1.341 64.407 63.100 -0.057 0.000 0.865 27 P CB 0.100 31.777 31.700 -0.038 0.000 0.789 28 E N -0.587 119.573 120.200 -0.066 0.000 2.058 28 E HA -0.216 4.134 4.350 0.000 0.000 0.194 28 E C 2.212 178.772 176.600 -0.067 0.000 0.997 28 E CA 1.251 57.621 56.400 -0.049 0.000 0.801 28 E CB -0.854 28.819 29.700 -0.045 0.000 0.746 28 E HN 0.342 nan 8.360 nan 0.000 0.450 29 Q N -0.372 119.313 119.800 -0.190 0.000 2.084 29 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 29 Q C 2.127 178.031 176.000 -0.160 0.000 0.978 29 Q CA 1.413 56.971 55.803 -0.407 0.000 0.844 29 Q CB -0.183 28.047 28.738 -0.847 0.000 0.898 29 Q HN 0.332 nan 8.270 nan 0.000 0.426 30 A N 1.226 123.981 122.820 -0.108 0.000 1.865 30 A HA -0.267 4.053 4.320 0.000 0.000 0.217 30 A C 1.900 179.501 177.584 0.028 0.000 1.191 30 A CA 1.871 53.895 52.037 -0.022 0.000 0.623 30 A CB -0.452 18.529 19.000 -0.031 0.000 0.826 30 A HN 0.255 nan 8.150 nan 0.000 0.444 31 K N -0.479 119.932 120.400 0.018 0.000 2.063 31 K HA -0.113 4.207 4.320 0.000 0.000 0.208 31 K C 1.819 178.457 176.600 0.064 0.000 1.048 31 K CA 1.449 57.756 56.287 0.033 0.000 0.928 31 K CB -0.354 32.158 32.500 0.021 0.000 0.713 31 K HN 0.445 nan 8.250 nan 0.000 0.442 32 I N 1.110 121.744 120.570 0.107 0.000 2.226 32 I HA -0.238 3.932 4.170 0.000 0.000 0.245 32 I C 2.495 178.704 176.117 0.154 0.000 1.100 32 I CA 1.336 62.730 61.300 0.156 0.000 1.374 32 I CB -1.361 36.817 38.000 0.296 0.000 1.057 32 I HN 0.121 nan 8.210 nan 0.000 0.413 33 A N 0.479 123.421 122.820 0.203 0.000 1.873 33 A HA -0.234 4.086 4.320 0.000 0.000 0.215 33 A C 2.390 180.018 177.584 0.073 0.000 1.186 33 A CA 1.732 53.863 52.037 0.157 0.000 0.616 33 A CB -0.676 18.437 19.000 0.189 0.000 0.823 33 A HN 0.484 nan 8.150 nan 0.000 0.442 34 E N -0.210 120.025 120.200 0.058 0.000 2.038 34 E HA -0.221 4.129 4.350 0.000 0.000 0.195 34 E C 1.457 178.073 176.600 0.026 0.000 1.000 34 E CA 1.293 57.712 56.400 0.032 0.000 0.803 34 E CB -0.049 29.666 29.700 0.026 0.000 0.750 34 E HN 0.258 nan 8.360 nan 0.000 0.448 35 K N 0.262 120.681 120.400 0.032 0.000 2.519 35 K HA -0.012 4.308 4.320 0.000 0.000 0.196 35 K C 1.844 178.456 176.600 0.019 0.000 1.041 35 K CA 0.500 56.801 56.287 0.024 0.000 0.954 35 K CB 0.044 32.561 32.500 0.028 0.000 0.774 35 K HN 0.018 nan 8.250 nan 0.000 0.480 36 S N -1.035 114.677 115.700 0.020 0.000 2.503 36 S HA 0.142 4.612 4.470 0.000 0.000 0.215 36 S C 1.194 175.793 174.600 -0.000 0.000 1.003 36 S CA 0.688 58.892 58.200 0.006 0.000 0.910 36 S CB 0.675 63.876 63.200 0.000 0.000 0.790 36 S HN 0.534 nan 8.310 nan 0.000 0.514 37 G N 1.052 109.853 108.800 0.001 0.000 2.183 37 G HA2 -0.058 3.902 3.960 0.000 0.000 0.168 37 G HA3 -0.058 3.902 3.960 0.000 0.000 0.168 37 G C 0.120 175.012 174.900 -0.014 0.000 1.008 37 G CA -0.297 44.798 45.100 -0.007 0.000 0.677 37 G HN 0.719 nan 8.290 nan 0.000 0.498 38 A N 0.230 123.045 122.820 -0.008 0.000 2.546 38 A HA 0.441 4.761 4.320 0.000 0.000 0.243 38 A C 2.017 179.585 177.584 -0.026 0.000 1.063 38 A CA 1.010 53.037 52.037 -0.018 0.000 0.757 38 A CB -0.159 18.841 19.000 0.000 0.000 0.991 38 A HN 1.830 nan 8.150 nan 0.000 0.503 39 C N 1.305 120.578 119.300 -0.044 0.000 2.468 39 C HA 0.526 4.986 4.460 0.000 0.000 0.277 39 C C 1.033 175.983 174.990 -0.066 0.000 1.400 39 C CA 0.407 59.398 59.018 -0.046 0.000 1.770 39 C CB -1.786 25.930 27.740 -0.040 0.000 1.905 39 C HN 1.710 nan 8.230 nan 0.000 0.519 40 A N -0.261 122.507 122.820 -0.086 0.000 2.540 40 A HA 0.660 4.980 4.320 0.000 0.000 0.291 40 A C -0.956 176.590 177.584 -0.064 0.000 1.083 40 A CA 0.234 52.219 52.037 -0.087 0.000 0.650 40 A CB 0.444 19.340 19.000 -0.173 0.000 1.292 40 A HN 1.493 nan 8.150 nan 0.000 0.435 41 V N -2.147 117.747 119.914 -0.033 0.000 2.823 41 V HA 0.889 5.009 4.120 0.000 0.000 0.312 41 V C -0.468 175.633 176.094 0.011 0.000 1.072 41 V CA -0.706 61.594 62.300 -0.000 0.000 0.937 41 V CB 1.735 33.567 31.823 0.015 0.000 1.013 41 V HN 1.330 nan 8.190 nan 0.000 0.430 42 M N 4.603 124.228 119.600 0.042 0.000 2.055 42 M HA 0.790 5.270 4.480 0.000 0.000 0.347 42 M C 0.114 176.429 176.300 0.024 0.000 1.123 42 M CA -0.173 55.160 55.300 0.053 0.000 1.035 42 M CB 0.454 33.121 32.600 0.112 0.000 1.484 42 M HN 1.198 nan 8.290 nan 0.000 0.428 43 A N 6.024 128.847 122.820 0.004 0.000 2.454 43 A HA 0.612 4.932 4.320 0.000 0.000 0.260 43 A C -1.091 176.481 177.584 -0.020 0.000 1.106 43 A CA -0.369 51.659 52.037 -0.015 0.000 0.780 43 A CB -0.446 18.542 19.000 -0.020 0.000 1.044 43 A HN 1.024 nan 8.150 nan 0.000 0.498 44 L N -0.038 121.169 121.223 -0.026 0.000 2.556 44 L HA 0.557 4.897 4.340 0.000 0.000 0.257 44 L C 0.194 177.044 176.870 -0.033 0.000 0.955 44 L CA -0.578 54.246 54.840 -0.027 0.000 0.850 44 L CB 1.419 43.467 42.059 -0.017 0.000 1.398 44 L HN 0.710 nan 8.230 nan 0.000 0.412 45 E N 0.035 120.216 120.200 -0.033 0.000 2.442 45 E HA 0.219 4.569 4.350 0.000 0.000 0.195 45 E C 0.357 176.941 176.600 -0.027 0.000 1.030 45 E CA 0.377 56.757 56.400 -0.033 0.000 0.869 45 E CB 0.440 30.122 29.700 -0.031 0.000 0.857 45 E HN 0.516 nan 8.360 nan 0.000 0.505 46 S N 0.114 115.801 115.700 -0.021 0.000 2.556 46 S HA 0.506 4.976 4.470 0.000 0.000 0.271 46 S C -1.552 173.045 174.600 -0.005 0.000 1.135 46 S CA -0.947 57.245 58.200 -0.013 0.000 0.858 46 S CB 0.961 64.155 63.200 -0.011 0.000 1.114 46 S HN 0.153 nan 8.310 nan 0.000 0.468 47 I N 3.719 124.291 120.570 0.004 0.000 2.359 47 I HA 0.449 4.619 4.170 0.000 0.000 0.294 47 I C -1.738 174.390 176.117 0.018 0.000 0.987 47 I CA -2.308 59.002 61.300 0.016 0.000 1.225 47 I CB 0.683 38.699 38.000 0.026 0.000 1.366 47 I HN 0.370 nan 8.210 nan 0.000 0.466 48 P HA -0.307 nan 4.420 nan 0.000 0.219 48 P C 1.331 178.643 177.300 0.020 0.000 1.158 48 P CA 2.233 65.344 63.100 0.019 0.000 0.895 48 P CB 0.173 31.888 31.700 0.024 0.000 0.792 49 A N -1.485 121.350 122.820 0.026 0.000 2.216 49 A HA -0.145 4.175 4.320 0.000 0.000 0.214 49 A C 1.633 179.230 177.584 0.021 0.000 1.160 49 A CA 1.679 53.730 52.037 0.024 0.000 0.725 49 A CB -0.784 18.234 19.000 0.029 0.000 0.784 49 A HN 0.119 nan 8.150 nan 0.000 0.472 50 D N -1.015 119.397 120.400 0.019 0.000 2.463 50 D HA 0.081 4.721 4.640 0.000 0.000 0.237 50 D C 1.993 178.301 176.300 0.013 0.000 1.013 50 D CA 0.760 54.769 54.000 0.015 0.000 0.910 50 D CB -0.300 40.508 40.800 0.014 0.000 1.080 50 D HN 0.447 nan 8.370 nan 0.000 0.498 51 M N 0.763 120.371 119.600 0.012 0.000 2.159 51 M HA -0.110 4.370 4.480 0.000 0.000 0.263 51 M C 1.358 177.667 176.300 0.015 0.000 1.063 51 M CA 1.285 56.592 55.300 0.010 0.000 1.110 51 M CB -0.498 32.106 32.600 0.006 0.000 1.374 51 M HN -0.088 nan 8.290 nan 0.000 0.411 52 R N 1.451 121.962 120.500 0.017 0.000 2.849 52 R HA 0.066 4.406 4.340 0.000 0.000 0.238 52 R C 1.008 177.320 176.300 0.020 0.000 1.403 52 R CA 0.681 56.794 56.100 0.021 0.000 1.303 52 R CB -0.420 29.893 30.300 0.021 0.000 1.191 52 R HN 0.368 nan 8.270 nan 0.000 0.533 53 K N -1.084 119.327 120.400 0.018 0.000 2.645 53 K HA 0.102 4.422 4.320 0.000 0.000 0.203 53 K C 1.076 177.685 176.600 0.015 0.000 1.653 53 K CA 0.588 56.884 56.287 0.016 0.000 1.138 53 K CB -0.044 32.464 32.500 0.014 0.000 1.515 53 K HN 0.093 nan 8.250 nan 0.000 0.592 54 S N 0.545 116.254 115.700 0.015 0.000 2.389 54 S HA -0.124 4.346 4.470 0.000 0.000 0.229 54 S C 1.408 176.016 174.600 0.014 0.000 1.048 54 S CA 1.188 59.396 58.200 0.013 0.000 1.117 54 S CB -1.198 62.010 63.200 0.012 0.000 1.020 54 S HN 0.445 nan 8.310 nan 0.000 0.430 55 G N 3.040 111.850 108.800 0.017 0.000 2.741 55 G HA2 0.478 4.438 3.960 0.000 0.000 0.336 55 G HA3 0.478 4.438 3.960 0.000 0.000 0.336 55 G C -0.291 174.623 174.900 0.023 0.000 1.022 55 G CA -0.766 44.347 45.100 0.022 0.000 1.193 55 G HN 0.261 nan 8.290 nan 0.000 0.455 56 K N 0.982 121.393 120.400 0.019 0.000 2.132 56 K HA 0.440 4.760 4.320 0.000 0.000 0.241 56 K C -0.197 176.415 176.600 0.020 0.000 1.000 56 K CA -0.901 55.397 56.287 0.017 0.000 0.911 56 K CB 2.110 34.617 32.500 0.011 0.000 1.093 56 K HN 0.117 nan 8.250 nan 0.000 0.460 57 V N 1.600 121.525 119.914 0.019 0.000 2.479 57 V HA -0.012 4.108 4.120 0.000 0.000 0.281 57 V C 0.016 176.111 176.094 0.003 0.000 1.031 57 V CA -0.408 61.903 62.300 0.017 0.000 1.038 57 V CB 0.069 31.903 31.823 0.019 0.000 0.981 57 V HN 0.723 nan 8.190 nan 0.000 0.478 58 C N 7.059 126.356 119.300 -0.004 0.000 2.273 58 C HA 0.624 5.084 4.460 0.000 0.000 0.328 58 C C 0.735 175.704 174.990 -0.035 0.000 1.275 58 C CA -0.802 58.205 59.018 -0.018 0.000 1.704 58 C CB -0.155 27.576 27.740 -0.015 0.000 2.326 58 C HN 0.906 nan 8.230 nan 0.000 0.517 59 R N 1.788 122.261 120.500 -0.044 0.000 2.943 59 R HA 0.576 4.916 4.340 0.000 0.000 0.246 59 R C 0.042 176.290 176.300 -0.087 0.000 1.201 59 R CA -0.950 55.108 56.100 -0.071 0.000 1.056 59 R CB 0.969 31.229 30.300 -0.067 0.000 1.243 59 R HN 0.813 nan 8.270 nan 0.000 0.498 60 M N 0.958 120.481 119.600 -0.129 0.000 2.234 60 M HA -0.005 4.475 4.480 0.000 0.000 0.326 60 M C -0.566 175.683 176.300 -0.085 0.000 1.077 60 M CA 1.007 56.234 55.300 -0.121 0.000 1.052 60 M CB 0.615 33.115 32.600 -0.167 0.000 1.607 60 M HN 0.395 nan 8.290 nan 0.000 0.445 61 S N 2.348 118.007 115.700 -0.069 0.000 2.617 61 S HA 0.099 4.569 4.470 0.000 0.000 0.269 61 S C -0.561 174.010 174.600 -0.049 0.000 1.292 61 S CA -0.583 57.586 58.200 -0.052 0.000 1.010 61 S CB 0.880 64.053 63.200 -0.045 0.000 0.944 61 S HN 0.791 nan 8.310 nan 0.000 0.536 62 D N 1.928 122.305 120.400 -0.039 0.000 2.401 62 D HA 0.158 4.798 4.640 0.000 0.000 0.254 62 D C -1.562 174.720 176.300 -0.030 0.000 1.192 62 D CA -1.689 52.292 54.000 -0.033 0.000 0.885 62 D CB 0.881 41.665 40.800 -0.026 0.000 1.147 62 D HN 0.037 nan 8.370 nan 0.000 0.478 63 P HA -0.275 nan 4.420 nan 0.000 0.214 63 P C 1.355 178.643 177.300 -0.019 0.000 1.172 63 P CA 1.638 64.724 63.100 -0.022 0.000 0.925 63 P CB 0.070 31.760 31.700 -0.017 0.000 0.793 64 K N -0.776 119.614 120.400 -0.017 0.000 2.071 64 K HA -0.277 4.043 4.320 0.000 0.000 0.217 64 K C 2.042 178.630 176.600 -0.019 0.000 1.054 64 K CA 2.241 58.519 56.287 -0.015 0.000 0.937 64 K CB -0.876 31.616 32.500 -0.014 0.000 0.719 64 K HN 0.052 nan 8.250 nan 0.000 0.454 65 M N 0.920 120.507 119.600 -0.022 0.000 2.088 65 M HA -0.243 4.237 4.480 0.000 0.000 0.256 65 M C 2.116 178.399 176.300 -0.028 0.000 1.071 65 M CA 1.785 57.069 55.300 -0.027 0.000 1.097 65 M CB -0.493 32.090 32.600 -0.030 0.000 1.315 65 M HN 0.254 nan 8.290 nan 0.000 0.406 66 I N -0.081 120.473 120.570 -0.026 0.000 2.163 66 I HA -0.308 3.862 4.170 0.000 0.000 0.240 66 I C 2.391 178.496 176.117 -0.020 0.000 1.081 66 I CA 1.312 62.598 61.300 -0.025 0.000 1.353 66 I CB -0.556 37.429 38.000 -0.026 0.000 1.054 66 I HN 0.253 nan 8.210 nan 0.000 0.407 67 K N 1.480 121.870 120.400 -0.017 0.000 2.077 67 K HA -0.269 4.051 4.320 0.000 0.000 0.213 67 K C 1.564 178.156 176.600 -0.013 0.000 1.051 67 K CA 2.174 58.453 56.287 -0.013 0.000 0.929 67 K CB -0.476 32.017 32.500 -0.011 0.000 0.715 67 K HN 0.238 nan 8.250 nan 0.000 0.451 68 D N 0.060 120.451 120.400 -0.016 0.000 2.087 68 D HA -0.172 4.468 4.640 0.000 0.000 0.192 68 D C 2.040 178.329 176.300 -0.019 0.000 0.993 68 D CA 1.809 55.798 54.000 -0.017 0.000 0.828 68 D CB -0.323 40.464 40.800 -0.021 0.000 0.968 68 D HN 0.303 nan 8.370 nan 0.000 0.448 69 I N 0.875 121.430 120.570 -0.024 0.000 2.208 69 I HA -0.290 3.880 4.170 0.000 0.000 0.245 69 I C 2.432 178.540 176.117 -0.015 0.000 1.097 69 I CA 1.230 62.515 61.300 -0.025 0.000 1.363 69 I CB -0.324 37.657 38.000 -0.032 0.000 1.051 69 I HN 0.092 nan 8.210 nan 0.000 0.413 70 M N -1.625 117.968 119.600 -0.012 0.000 2.562 70 M HA 0.001 4.481 4.480 0.000 0.000 0.257 70 M C 1.100 177.398 176.300 -0.004 0.000 1.099 70 M CA 1.589 56.886 55.300 -0.005 0.000 1.099 70 M CB -0.595 32.004 32.600 -0.003 0.000 1.427 70 M HN 0.080 nan 8.290 nan 0.000 0.489 71 N N 0.696 119.392 118.700 -0.006 0.000 2.314 71 N HA 0.071 4.811 4.740 0.000 0.000 0.200 71 N C 0.118 175.625 175.510 -0.004 0.000 1.135 71 N CA 0.249 53.296 53.050 -0.005 0.000 0.835 71 N CB 0.392 38.875 38.487 -0.006 0.000 0.989 71 N HN 0.539 nan 8.380 nan 0.000 0.478 72 S N -0.623 115.074 115.700 -0.005 0.000 2.941 72 S HA 0.245 4.715 4.470 0.000 0.000 0.251 72 S C -0.333 174.267 174.600 -0.000 0.000 1.029 72 S CA -0.585 57.613 58.200 -0.004 0.000 1.062 72 S CB 0.141 63.336 63.200 -0.009 0.000 0.977 72 S HN 0.001 nan 8.310 nan 0.000 0.552 73 V N -2.294 117.621 119.914 0.002 0.000 3.023 73 V HA 0.674 4.794 4.120 0.000 0.000 0.294 73 V C 0.459 176.558 176.094 0.008 0.000 1.324 73 V CA -0.201 62.103 62.300 0.006 0.000 0.979 73 V CB 1.195 33.023 31.823 0.007 0.000 1.093 73 V HN 0.057 nan 8.190 nan 0.000 0.434 74 S N 3.511 119.216 115.700 0.009 0.000 2.348 74 S HA 0.194 4.664 4.470 0.000 0.000 0.219 74 S C 1.087 175.695 174.600 0.015 0.000 1.033 74 S CA 1.108 59.315 58.200 0.010 0.000 0.974 74 S CB -0.536 62.670 63.200 0.010 0.000 0.868 74 S HN 1.049 nan 8.310 nan 0.000 0.459 75 I N 1.701 122.279 120.570 0.014 0.000 2.948 75 I HA 0.210 4.380 4.170 0.000 0.000 0.290 75 I C -2.268 173.865 176.117 0.027 0.000 1.226 75 I CA -1.739 59.571 61.300 0.017 0.000 1.413 75 I CB -0.200 37.804 38.000 0.007 0.000 1.352 75 I HN 0.079 nan 8.210 nan 0.000 0.597 76 P HA 0.158 nan 4.420 nan 0.000 0.272 76 P C -0.802 176.537 177.300 0.066 0.000 1.240 76 P CA -0.260 62.894 63.100 0.090 0.000 0.791 76 P CB 1.210 33.038 31.700 0.214 0.000 0.978 77 V N 2.302 122.268 119.914 0.086 0.000 2.577 77 V HA 0.335 4.455 4.120 0.000 0.000 0.303 77 V C 0.435 176.574 176.094 0.076 0.000 1.042 77 V CA -0.475 61.856 62.300 0.051 0.000 0.872 77 V CB 1.536 33.373 31.823 0.024 0.000 0.998 77 V HN 0.480 nan 8.190 nan 0.000 0.423 78 M N 3.588 123.219 119.600 0.052 0.000 2.528 78 M HA 0.896 5.376 4.480 0.000 0.000 0.318 78 M C -0.096 176.210 176.300 0.010 0.000 1.195 78 M CA -0.522 54.810 55.300 0.052 0.000 1.000 78 M CB 2.003 34.636 32.600 0.055 0.000 1.615 78 M HN 0.698 nan 8.290 nan 0.000 0.469 79 A N 1.356 124.161 122.820 -0.025 0.000 2.594 79 A HA 0.771 5.091 4.320 0.000 0.000 0.291 79 A C -1.415 176.123 177.584 -0.076 0.000 1.105 79 A CA -0.875 51.133 52.037 -0.047 0.000 0.694 79 A CB 1.810 20.775 19.000 -0.058 0.000 1.291 79 A HN 0.797 nan 8.150 nan 0.000 0.410 80 K N -0.138 120.219 120.400 -0.072 0.000 2.156 80 K HA 0.700 5.020 4.320 0.000 0.000 0.254 80 K C -0.810 175.734 176.600 -0.093 0.000 0.950 80 K CA -0.575 55.665 56.287 -0.079 0.000 0.849 80 K CB 2.101 34.564 32.500 -0.061 0.000 1.100 80 K HN 0.875 nan 8.250 nan 0.000 0.434 81 V N -1.097 118.764 119.914 -0.087 0.000 3.007 81 V HA 0.564 4.684 4.120 0.000 0.000 0.311 81 V C -0.663 175.391 176.094 -0.066 0.000 1.120 81 V CA -1.337 60.908 62.300 -0.091 0.000 0.980 81 V CB 1.790 33.569 31.823 -0.073 0.000 1.033 81 V HN 0.674 nan 8.190 nan 0.000 0.429 82 R N 1.774 122.226 120.500 -0.081 0.000 2.594 82 R HA 0.500 4.840 4.340 0.000 0.000 0.272 82 R C -0.092 176.167 176.300 -0.068 0.000 1.074 82 R CA -0.453 55.602 56.100 -0.076 0.000 1.105 82 R CB 0.790 31.052 30.300 -0.064 0.000 1.008 82 R HN 0.720 nan 8.270 nan 0.000 0.472 83 I N 2.306 122.780 120.570 -0.160 0.000 2.821 83 I HA -0.185 3.985 4.170 0.000 0.000 0.294 83 I C 1.409 177.385 176.117 -0.235 0.000 1.210 83 I CA 1.487 62.641 61.300 -0.244 0.000 1.430 83 I CB 0.348 38.077 38.000 -0.452 0.000 1.356 83 I HN 1.043 nan 8.210 nan 0.000 0.563 84 G N 4.596 113.313 108.800 -0.138 0.000 2.205 84 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 84 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 84 G C 0.574 175.433 174.900 -0.069 0.000 0.980 84 G CA -0.113 44.949 45.100 -0.063 0.000 0.632 84 G HN 0.767 nan 8.290 nan 0.000 0.533 85 H N 1.528 120.508 119.070 -0.149 0.000 2.998 85 H HA 0.334 4.890 4.556 0.000 0.000 0.241 85 H C 1.827 177.072 175.328 -0.138 0.000 1.852 85 H CA -0.242 55.669 56.048 -0.228 0.000 1.419 85 H CB -0.966 28.694 29.762 -0.170 0.000 1.793 85 H HN 0.448 nan 8.280 nan 0.000 0.553 86 F N 0.861 120.928 119.950 0.196 0.000 2.154 86 F HA -0.195 4.332 4.527 0.000 0.000 0.301 86 F C 1.835 177.859 175.800 0.374 0.000 1.087 86 F CA 0.622 58.793 58.000 0.285 0.000 1.274 86 F CB -1.245 37.913 39.000 0.264 0.000 1.009 86 F HN 0.134 nan 8.300 nan 0.000 0.485 87 V N 0.608 120.723 119.914 0.335 0.000 2.427 87 V HA -0.250 3.870 4.120 0.000 0.000 0.248 87 V C 2.527 178.794 176.094 0.289 0.000 1.051 87 V CA 2.145 64.669 62.300 0.374 0.000 1.048 87 V CB -0.779 31.189 31.823 0.242 0.000 0.666 87 V HN 0.397 nan 8.190 nan 0.000 0.456 88 E N 0.020 120.351 120.200 0.217 0.000 2.085 88 E HA -0.248 4.102 4.350 0.000 0.000 0.194 88 E C 2.327 178.941 176.600 0.024 0.000 0.994 88 E CA 1.445 57.777 56.400 -0.113 0.000 0.801 88 E CB -0.277 29.120 29.700 -0.505 0.000 0.743 88 E HN 0.608 nan 8.360 nan 0.000 0.453 89 A N 0.790 123.682 122.820 0.119 0.000 1.877 89 A HA -0.268 4.052 4.320 0.000 0.000 0.216 89 A C 2.023 179.771 177.584 0.274 0.000 1.186 89 A CA 1.545 53.626 52.037 0.072 0.000 0.620 89 A CB -0.551 18.407 19.000 -0.069 0.000 0.822 89 A HN 0.216 nan 8.150 nan 0.000 0.443 90 Q N -0.516 119.601 119.800 0.528 0.000 2.077 90 Q HA -0.185 4.156 4.340 0.000 0.000 0.206 90 Q C 1.978 178.127 176.000 0.248 0.000 0.989 90 Q CA 1.845 57.939 55.803 0.486 0.000 0.853 90 Q CB -0.389 28.562 28.738 0.355 0.000 0.907 90 Q HN 0.739 nan 8.270 nan 0.000 0.418 91 I N 0.042 120.711 120.570 0.166 0.000 2.567 91 I HA -0.256 3.914 4.170 0.000 0.000 0.257 91 I C 1.936 178.086 176.117 0.055 0.000 1.184 91 I CA 0.980 62.331 61.300 0.085 0.000 1.451 91 I CB -0.070 37.957 38.000 0.044 0.000 1.089 91 I HN 0.279 nan 8.210 nan 0.000 0.441 92 I N -0.346 120.255 120.570 0.051 0.000 3.081 92 I HA -0.123 4.047 4.170 0.000 0.000 0.274 92 I C 2.351 178.478 176.117 0.016 0.000 1.178 92 I CA 0.431 61.733 61.300 0.003 0.000 1.460 92 I CB -0.037 37.930 38.000 -0.054 0.000 1.137 92 I HN 0.168 nan 8.210 nan 0.000 0.443 93 E N 1.452 121.702 120.200 0.083 0.000 2.049 93 E HA -0.288 4.062 4.350 0.000 0.000 0.198 93 E C 2.274 178.916 176.600 0.070 0.000 1.007 93 E CA 1.693 58.159 56.400 0.110 0.000 0.809 93 E CB -0.009 29.849 29.700 0.263 0.000 0.749 93 E HN 0.479 nan 8.360 nan 0.000 0.450 94 A N 1.034 123.901 122.820 0.078 0.000 1.917 94 A HA -0.216 4.104 4.320 0.000 0.000 0.219 94 A C 2.105 179.705 177.584 0.026 0.000 1.182 94 A CA 1.403 53.470 52.037 0.049 0.000 0.633 94 A CB -0.706 18.325 19.000 0.051 0.000 0.819 94 A HN 0.346 nan 8.150 nan 0.000 0.448 95 L N -0.621 120.614 121.223 0.019 0.000 2.349 95 L HA -0.102 4.238 4.340 0.000 0.000 0.220 95 L C 0.762 177.631 176.870 -0.002 0.000 1.130 95 L CA 2.172 57.014 54.840 0.004 0.000 0.791 95 L CB -0.955 41.100 42.059 -0.006 0.000 0.918 95 L HN 0.637 nan 8.230 nan 0.000 0.444 96 E N -1.392 118.807 120.200 -0.002 0.000 2.957 96 E HA -0.173 4.177 4.350 0.000 0.000 0.287 96 E C 0.295 176.881 176.600 -0.023 0.000 0.976 96 E CA 0.415 56.809 56.400 -0.011 0.000 0.907 96 E CB -2.178 27.517 29.700 -0.008 0.000 1.456 96 E HN 0.458 nan 8.360 nan 0.000 0.421 97 V N -2.261 117.636 119.914 -0.029 0.000 3.287 97 V HA -0.026 4.094 4.120 0.000 0.000 0.306 97 V C 1.398 177.457 176.094 -0.059 0.000 1.103 97 V CA 0.587 62.867 62.300 -0.034 0.000 1.159 97 V CB 0.858 32.654 31.823 -0.045 0.000 1.036 97 V HN 0.051 nan 8.190 nan 0.000 0.487 98 D N -0.231 120.150 120.400 -0.032 0.000 2.202 98 D HA 0.099 4.739 4.640 0.000 0.000 0.214 98 D C -0.242 175.878 176.300 -0.299 0.000 0.967 98 D CA 1.626 55.560 54.000 -0.110 0.000 0.871 98 D CB 0.237 41.083 40.800 0.076 0.000 1.020 98 D HN 0.665 nan 8.370 nan 0.000 0.474 99 Y N 0.025 120.259 120.300 -0.109 0.000 2.462 99 Y HA 0.462 5.012 4.550 0.000 0.000 0.346 99 Y C 0.101 175.861 175.900 -0.234 0.000 0.976 99 Y CA -0.719 57.289 58.100 -0.154 0.000 1.044 99 Y CB 1.909 40.304 38.460 -0.109 0.000 1.230 99 Y HN -0.258 nan 8.280 nan 0.000 0.455 100 I N 2.507 122.896 120.570 -0.302 0.000 2.460 100 I HA 0.264 4.434 4.170 0.000 0.000 0.298 100 I C -0.865 175.011 176.117 -0.403 0.000 0.989 100 I CA -0.622 60.378 61.300 -0.500 0.000 1.173 100 I CB 1.649 39.005 38.000 -1.073 0.000 1.338 100 I HN 0.567 nan 8.210 nan 0.000 0.456 101 D N 5.591 125.855 120.400 -0.225 0.000 2.462 101 D HA 0.083 4.723 4.640 0.000 0.000 0.245 101 D C -0.337 175.938 176.300 -0.041 0.000 1.122 101 D CA -0.377 53.565 54.000 -0.096 0.000 0.864 101 D CB 0.998 41.749 40.800 -0.082 0.000 1.098 101 D HN 0.414 nan 8.370 nan 0.000 0.541 102 E N 2.674 122.928 120.200 0.089 0.000 1.795 102 E HA 0.058 4.408 4.350 0.000 0.000 0.261 102 E C -0.780 175.845 176.600 0.041 0.000 1.238 102 E CA -0.005 56.466 56.400 0.118 0.000 1.001 102 E CB 0.139 29.986 29.700 0.244 0.000 1.065 102 E HN 0.212 nan 8.360 nan 0.000 0.418 103 S N 3.259 118.947 115.700 -0.019 0.000 2.429 103 S HA 0.037 4.507 4.470 0.000 0.000 0.302 103 S C 1.056 175.623 174.600 -0.054 0.000 1.115 103 S CA -0.826 57.346 58.200 -0.046 0.000 1.095 103 S CB 1.011 64.169 63.200 -0.068 0.000 0.987 103 S HN 0.587 nan 8.310 nan 0.000 0.474 104 E N 4.771 124.945 120.200 -0.042 0.000 2.515 104 E HA -0.056 4.294 4.350 0.000 0.000 0.201 104 E C 1.126 177.701 176.600 -0.041 0.000 1.071 104 E CA 0.642 57.011 56.400 -0.052 0.000 0.880 104 E CB -0.367 29.326 29.700 -0.012 0.000 0.828 104 E HN 0.498 nan 8.360 nan 0.000 0.540 105 V N 1.098 120.990 119.914 -0.037 0.000 3.041 105 V HA -0.019 4.101 4.120 0.000 0.000 0.260 105 V C 1.613 177.691 176.094 -0.026 0.000 1.105 105 V CA 0.691 62.978 62.300 -0.022 0.000 1.125 105 V CB -0.430 31.380 31.823 -0.023 0.000 0.730 105 V HN 0.173 nan 8.190 nan 0.000 0.479 106 L N -0.747 120.448 121.223 -0.047 0.000 2.469 106 L HA 0.320 4.660 4.340 0.000 0.000 0.253 106 L C 0.644 177.475 176.870 -0.065 0.000 1.143 106 L CA -0.343 54.467 54.840 -0.050 0.000 0.804 106 L CB 0.319 42.340 42.059 -0.063 0.000 1.214 106 L HN -0.064 nan 8.230 nan 0.000 0.476 107 T N 1.808 116.330 114.554 -0.052 0.000 2.799 107 T HA 0.180 4.530 4.350 0.000 0.000 0.296 107 T C -2.289 172.322 174.700 -0.149 0.000 0.947 107 T CA -0.802 61.266 62.100 -0.053 0.000 1.141 107 T CB 0.551 69.420 68.868 0.003 0.000 0.891 107 T HN 0.271 nan 8.240 nan 0.000 0.533 108 P HA 0.190 nan 4.420 nan 0.000 0.268 108 P C 0.004 177.058 177.300 -0.410 0.000 1.208 108 P CA -0.137 62.636 63.100 -0.545 0.000 0.777 108 P CB 0.548 31.502 31.700 -1.244 0.000 0.875 109 A N 0.951 123.569 122.820 -0.338 0.000 2.192 109 A HA 0.151 4.471 4.320 0.000 0.000 0.208 109 A C 0.361 177.811 177.584 -0.223 0.000 1.220 109 A CA 0.667 52.583 52.037 -0.202 0.000 0.900 109 A CB 0.069 19.002 19.000 -0.112 0.000 0.937 109 A HN 0.467 nan 8.150 nan 0.000 0.487 110 D N -1.883 118.337 120.400 -0.301 0.000 2.575 110 D HA 0.290 4.930 4.640 0.000 0.000 0.250 110 D C -0.619 175.524 176.300 -0.263 0.000 1.279 110 D CA -0.542 53.358 54.000 -0.166 0.000 0.925 110 D CB 0.680 41.450 40.800 -0.051 0.000 1.261 110 D HN 0.294 nan 8.370 nan 0.000 0.567 111 W N 2.084 123.356 121.300 -0.046 0.000 3.077 111 W HA 0.033 4.693 4.660 0.000 0.000 0.245 111 W C 1.674 178.149 176.519 -0.073 0.000 1.316 111 W CA 0.214 57.524 57.345 -0.057 0.000 1.537 111 W CB 0.656 30.094 29.460 -0.037 0.000 1.131 111 W HN 0.321 nan 8.180 nan 0.000 0.695 112 T N -2.906 111.682 114.554 0.056 0.000 2.980 112 T HA 0.101 4.451 4.350 0.000 0.000 0.252 112 T C -0.246 174.243 174.700 -0.351 0.000 0.962 112 T CA 0.280 62.302 62.100 -0.130 0.000 0.932 112 T CB 0.213 68.985 68.868 -0.160 0.000 1.188 112 T HN -0.181 nan 8.240 nan 0.000 0.500 113 H N 1.240 120.340 119.070 0.049 0.000 2.782 113 H HA 0.418 4.974 4.556 0.000 0.000 0.347 113 H C -0.744 174.603 175.328 0.032 0.000 1.038 113 H CA -0.595 55.501 56.048 0.081 0.000 1.255 113 H CB 1.168 30.981 29.762 0.085 0.000 1.623 113 H HN 0.201 nan 8.280 nan 0.000 0.525 114 H N 1.073 120.211 119.070 0.113 0.000 2.408 114 H HA 0.275 4.831 4.556 0.000 0.000 0.352 114 H C 0.890 176.274 175.328 0.094 0.000 1.607 114 H CA -0.130 55.954 56.048 0.060 0.000 1.445 114 H CB 0.880 30.649 29.762 0.012 0.000 1.664 114 H HN 0.419 nan 8.280 nan 0.000 0.605 115 I N 0.378 121.059 120.570 0.184 0.000 2.662 115 I HA 0.045 4.215 4.170 0.000 0.000 0.291 115 I C 0.366 176.511 176.117 0.046 0.000 1.046 115 I CA 0.060 61.437 61.300 0.129 0.000 1.361 115 I CB 0.664 38.672 38.000 0.014 0.000 1.429 115 I HN 0.504 nan 8.210 nan 0.000 0.558 116 E N 4.246 124.506 120.200 0.099 0.000 1.932 116 E HA 0.101 4.451 4.350 0.000 0.000 0.259 116 E C 0.305 176.961 176.600 0.092 0.000 1.099 116 E CA -0.098 56.333 56.400 0.052 0.000 0.970 116 E CB 0.349 30.058 29.700 0.015 0.000 1.143 116 E HN 0.383 nan 8.360 nan 0.000 0.441 117 K N 1.227 121.561 120.400 -0.110 0.000 2.296 117 K HA -0.069 4.251 4.320 0.000 0.000 0.200 117 K C 0.911 177.548 176.600 0.062 0.000 1.048 117 K CA 0.411 56.510 56.287 -0.313 0.000 0.966 117 K CB 0.281 32.309 32.500 -0.786 0.000 0.754 117 K HN 0.286 nan 8.250 nan 0.000 0.466 118 D N 1.806 122.238 120.400 0.054 0.000 2.133 118 D HA -0.167 4.473 4.640 0.000 0.000 0.195 118 D C 1.378 177.726 176.300 0.080 0.000 0.997 118 D CA 1.263 55.307 54.000 0.075 0.000 0.840 118 D CB 0.036 40.849 40.800 0.022 0.000 0.947 118 D HN 0.180 nan 8.370 nan 0.000 0.452 119 K N -0.472 119.954 120.400 0.043 0.000 2.504 119 K HA -0.015 4.305 4.320 0.000 0.000 0.195 119 K C 0.245 176.711 176.600 -0.223 0.000 1.036 119 K CA 0.197 56.409 56.287 -0.125 0.000 0.984 119 K CB 0.091 32.434 32.500 -0.260 0.000 0.788 119 K HN 0.144 nan 8.250 nan 0.000 0.488 120 F N 0.601 120.579 119.950 0.046 0.000 2.432 120 F HA 0.216 4.743 4.527 0.000 0.000 0.329 120 F C 1.381 177.246 175.800 0.108 0.000 1.076 120 F CA -0.801 57.270 58.000 0.120 0.000 1.018 120 F CB 1.198 40.368 39.000 0.284 0.000 1.201 120 F HN -0.369 nan 8.300 nan 0.000 0.489 121 K N 0.613 121.172 120.400 0.266 0.000 2.334 121 K HA 0.208 4.528 4.320 0.000 0.000 0.195 121 K C 0.031 176.709 176.600 0.129 0.000 1.045 121 K CA 0.333 56.710 56.287 0.150 0.000 1.004 121 K CB 0.155 32.701 32.500 0.077 0.000 0.837 121 K HN 0.275 nan 8.250 nan 0.000 0.510 122 V N 5.141 125.160 119.914 0.176 0.000 2.686 122 V HA 0.101 4.221 4.120 0.000 0.000 0.295 122 V C -2.181 173.962 176.094 0.081 0.000 1.055 122 V CA -1.586 60.738 62.300 0.040 0.000 1.050 122 V CB 0.955 32.757 31.823 -0.036 0.000 0.984 122 V HN 0.088 nan 8.190 nan 0.000 0.482 123 P HA 0.267 nan 4.420 nan 0.000 0.276 123 P C -1.030 176.307 177.300 0.062 0.000 1.235 123 P CA -0.094 63.017 63.100 0.018 0.000 0.772 123 P CB 0.471 32.087 31.700 -0.140 0.000 0.871 124 F N 1.956 121.918 119.950 0.020 0.000 2.440 124 F HA 0.459 4.986 4.527 0.000 0.000 0.328 124 F C 0.615 176.444 175.800 0.048 0.000 1.070 124 F CA -0.624 57.388 58.000 0.020 0.000 1.011 124 F CB 1.735 40.729 39.000 -0.009 0.000 1.226 124 F HN 0.062 nan 8.300 nan 0.000 0.491 125 V N 2.385 122.412 119.914 0.189 0.000 2.680 125 V HA 0.743 4.863 4.120 0.000 0.000 0.309 125 V C -1.361 174.785 176.094 0.086 0.000 1.052 125 V CA -0.491 61.870 62.300 0.103 0.000 0.908 125 V CB 1.442 33.286 31.823 0.036 0.000 1.001 125 V HN 0.880 nan 8.190 nan 0.000 0.431 126 C N 3.883 123.211 119.300 0.046 0.000 2.994 126 C HA 0.836 5.296 4.460 0.000 0.000 0.305 126 C C 0.547 175.530 174.990 -0.012 0.000 1.251 126 C CA -0.467 58.569 59.018 0.031 0.000 1.478 126 C CB 1.616 29.383 27.740 0.045 0.000 1.922 126 C HN 1.217 nan 8.230 nan 0.000 0.472 127 G N 0.839 109.628 108.800 -0.017 0.000 2.420 127 G HA2 0.693 4.653 3.960 0.000 0.000 0.284 127 G HA3 0.693 4.653 3.960 0.000 0.000 0.284 127 G C -0.706 174.179 174.900 -0.025 0.000 1.177 127 G CA 0.162 45.248 45.100 -0.024 0.000 0.841 127 G HN 1.353 nan 8.290 nan 0.000 0.527 128 A N 1.340 124.140 122.820 -0.034 0.000 2.549 128 A HA 0.705 5.025 4.320 0.000 0.000 0.297 128 A C 0.244 177.724 177.584 -0.172 0.000 1.061 128 A CA -0.797 51.193 52.037 -0.078 0.000 0.690 128 A CB 1.566 20.535 19.000 -0.052 0.000 1.287 128 A HN 0.736 nan 8.150 nan 0.000 0.402 129 K N 0.109 120.329 120.400 -0.299 0.000 2.374 129 K HA 0.394 4.714 4.320 0.000 0.000 0.202 129 K C -0.543 175.860 176.600 -0.328 0.000 1.040 129 K CA 0.437 56.324 56.287 -0.668 0.000 1.085 129 K CB 0.358 32.330 32.500 -0.879 0.000 0.873 129 K HN 0.710 nan 8.250 nan 0.000 0.539 130 D N -1.332 118.972 120.400 -0.160 0.000 2.694 130 D HA -0.004 4.636 4.640 0.000 0.000 0.260 130 D C 0.326 176.596 176.300 -0.049 0.000 1.250 130 D CA -0.893 53.060 54.000 -0.079 0.000 0.763 130 D CB 0.485 41.246 40.800 -0.065 0.000 1.311 130 D HN -0.139 nan 8.370 nan 0.000 0.420 131 L N 1.441 122.648 121.223 -0.026 0.000 1.978 131 L HA 0.058 4.398 4.340 0.000 0.000 0.218 131 L C 2.222 179.078 176.870 -0.024 0.000 1.075 131 L CA 3.042 57.873 54.840 -0.016 0.000 0.767 131 L CB -1.231 40.824 42.059 -0.008 0.000 0.890 131 L HN 0.795 nan 8.230 nan 0.000 0.434 132 G N -1.377 107.407 108.800 -0.027 0.000 2.545 132 G HA2 -0.389 3.571 3.960 0.000 0.000 0.217 132 G HA3 -0.389 3.571 3.960 0.000 0.000 0.217 132 G C 1.475 176.350 174.900 -0.042 0.000 1.218 132 G CA 0.900 45.982 45.100 -0.030 0.000 0.787 132 G HN 0.551 nan 8.290 nan 0.000 0.571 133 E N 0.359 120.528 120.200 -0.052 0.000 2.108 133 E HA -0.215 4.135 4.350 0.000 0.000 0.203 133 E C 2.795 179.351 176.600 -0.072 0.000 1.022 133 E CA 1.418 57.776 56.400 -0.070 0.000 0.823 133 E CB -0.333 29.322 29.700 -0.075 0.000 0.744 133 E HN 0.374 nan 8.360 nan 0.000 0.456 134 A N 0.799 123.588 122.820 -0.051 0.000 1.865 134 A HA -0.202 4.118 4.320 0.000 0.000 0.217 134 A C 2.240 179.808 177.584 -0.027 0.000 1.191 134 A CA 1.596 53.615 52.037 -0.030 0.000 0.623 134 A CB -0.826 18.168 19.000 -0.010 0.000 0.826 134 A HN 0.325 nan 8.150 nan 0.000 0.444 135 L N -1.211 119.995 121.223 -0.027 0.000 2.017 135 L HA -0.219 4.121 4.340 0.000 0.000 0.208 135 L C 2.917 179.761 176.870 -0.044 0.000 1.073 135 L CA 1.633 56.457 54.840 -0.028 0.000 0.745 135 L CB -0.601 41.442 42.059 -0.025 0.000 0.894 135 L HN 0.389 nan 8.230 nan 0.000 0.432 136 R N -0.403 120.062 120.500 -0.058 0.000 2.091 136 R HA -0.149 4.191 4.340 0.000 0.000 0.238 136 R C 2.474 178.713 176.300 -0.101 0.000 1.136 136 R CA 1.153 57.207 56.100 -0.078 0.000 0.959 136 R CB -0.272 29.972 30.300 -0.093 0.000 0.856 136 R HN 0.323 nan 8.270 nan 0.000 0.437 137 R N 0.564 120.995 120.500 -0.115 0.000 2.075 137 R HA -0.034 4.306 4.340 0.000 0.000 0.232 137 R C 2.286 178.559 176.300 -0.045 0.000 1.126 137 R CA 1.107 57.138 56.100 -0.115 0.000 0.963 137 R CB -0.561 29.679 30.300 -0.101 0.000 0.858 137 R HN 0.310 nan 8.270 nan 0.000 0.435 138 I N 1.351 121.911 120.570 -0.017 0.000 2.163 138 I HA -0.291 3.880 4.170 0.000 0.000 0.240 138 I C 2.158 178.259 176.117 -0.027 0.000 1.081 138 I CA 1.530 62.842 61.300 0.019 0.000 1.353 138 I CB -0.445 37.571 38.000 0.027 0.000 1.054 138 I HN 0.165 nan 8.210 nan 0.000 0.407 139 N N 1.112 119.780 118.700 -0.053 0.000 2.348 139 N HA -0.255 4.485 4.740 0.000 0.000 0.185 139 N C 1.644 177.119 175.510 -0.059 0.000 1.019 139 N CA 1.400 54.407 53.050 -0.070 0.000 0.880 139 N CB -0.088 38.364 38.487 -0.059 0.000 0.965 139 N HN 0.321 nan 8.380 nan 0.000 0.437 140 E N -1.651 118.519 120.200 -0.051 0.000 2.481 140 E HA 0.125 4.475 4.350 0.000 0.000 0.195 140 E C 0.502 177.076 176.600 -0.042 0.000 1.047 140 E CA 0.426 56.798 56.400 -0.047 0.000 0.867 140 E CB 0.012 29.672 29.700 -0.065 0.000 0.858 140 E HN 0.532 nan 8.360 nan 0.000 0.513 141 G N 0.191 108.983 108.800 -0.012 0.000 2.159 141 G HA2 -0.203 3.757 3.960 0.000 0.000 0.170 141 G HA3 -0.203 3.757 3.960 0.000 0.000 0.170 141 G C 0.156 175.131 174.900 0.124 0.000 1.007 141 G CA -0.185 44.947 45.100 0.052 0.000 0.672 141 G HN 0.371 nan 8.290 nan 0.000 0.507 142 A N 0.366 123.252 122.820 0.111 0.000 2.451 142 A HA 0.778 5.098 4.320 0.000 0.000 0.266 142 A C 1.556 179.296 177.584 0.259 0.000 1.119 142 A CA 1.147 53.280 52.037 0.161 0.000 0.786 142 A CB 0.671 19.732 19.000 0.101 0.000 1.061 142 A HN 1.696 nan 8.150 nan 0.000 0.503 143 A N 3.042 125.999 122.820 0.229 0.000 1.970 143 A HA 0.332 4.652 4.320 0.000 0.000 0.216 143 A C 0.958 178.601 177.584 0.099 0.000 1.170 143 A CA 1.541 53.650 52.037 0.119 0.000 0.645 143 A CB -0.142 18.886 19.000 0.046 0.000 0.816 143 A HN 1.074 nan 8.150 nan 0.000 0.447 144 M N -0.960 118.710 119.600 0.116 0.000 2.550 144 M HA 0.680 5.160 4.480 0.000 0.000 0.292 144 M C -2.181 174.166 176.300 0.079 0.000 1.221 144 M CA -0.545 54.798 55.300 0.072 0.000 0.873 144 M CB 1.938 34.542 32.600 0.008 0.000 1.727 144 M HN 0.059 nan 8.290 nan 0.000 0.459 145 I N 2.602 123.221 120.570 0.082 0.000 2.686 145 I HA 0.563 4.733 4.170 0.000 0.000 0.295 145 I C -1.142 175.045 176.117 0.116 0.000 1.114 145 I CA -0.948 60.400 61.300 0.080 0.000 1.038 145 I CB 2.660 40.708 38.000 0.080 0.000 1.238 145 I HN 0.829 nan 8.210 nan 0.000 0.420 146 R N 1.547 122.087 120.500 0.068 0.000 2.795 146 R HA 0.625 4.965 4.340 0.000 0.000 0.275 146 R C -0.571 175.768 176.300 0.065 0.000 0.981 146 R CA -0.851 55.307 56.100 0.097 0.000 0.917 146 R CB 1.291 31.557 30.300 -0.056 0.000 1.202 146 R HN 0.607 nan 8.270 nan 0.000 0.469 147 T N -1.019 113.602 114.554 0.112 0.000 2.900 147 T HA 0.152 4.502 4.350 0.000 0.000 0.307 147 T C 0.636 175.416 174.700 0.133 0.000 1.065 147 T CA -0.515 61.676 62.100 0.152 0.000 1.105 147 T CB 1.213 70.196 68.868 0.192 0.000 0.979 147 T HN 0.642 nan 8.240 nan 0.000 0.544 148 K N 1.677 122.219 120.400 0.236 0.000 2.017 148 K HA 0.324 4.644 4.320 0.000 0.000 0.207 148 K C 1.380 178.069 176.600 0.149 0.000 1.035 148 K CA 0.712 57.098 56.287 0.164 0.000 0.947 148 K CB -0.929 31.666 32.500 0.158 0.000 0.749 148 K HN 1.064 nan 8.250 nan 0.000 0.443 149 G N 1.780 110.690 108.800 0.183 0.000 2.953 149 G HA2 -0.234 3.726 3.960 0.000 0.000 0.421 149 G HA3 -0.234 3.726 3.960 0.000 0.000 0.421 149 G C -0.758 174.152 174.900 0.017 0.000 1.531 149 G CA -0.450 44.620 45.100 -0.049 0.000 0.971 149 G HN 0.250 nan 8.290 nan 0.000 0.558 150 E N 0.694 120.885 120.200 -0.015 0.000 1.941 150 E HA 0.523 4.873 4.350 0.000 0.000 0.275 150 E C 0.976 177.582 176.600 0.010 0.000 1.113 150 E CA 0.532 56.938 56.400 0.009 0.000 0.878 150 E CB 0.503 30.204 29.700 0.002 0.000 1.070 150 E HN 1.014 nan 8.360 nan 0.000 0.399 151 A N 1.705 124.535 122.820 0.017 0.000 2.488 151 A HA 0.455 4.775 4.320 0.000 0.000 0.249 151 A C 1.391 178.985 177.584 0.017 0.000 1.083 151 A CA 0.670 52.716 52.037 0.015 0.000 0.768 151 A CB 0.061 19.067 19.000 0.010 0.000 1.017 151 A HN 0.750 nan 8.150 nan 0.000 0.496 152 G N 1.494 110.306 108.800 0.020 0.000 2.199 152 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 152 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 152 G C 1.028 175.939 174.900 0.018 0.000 0.982 152 G CA 1.358 46.471 45.100 0.022 0.000 0.632 152 G HN 1.807 nan 8.290 nan 0.000 0.529 153 T N -1.668 112.894 114.554 0.013 0.000 2.985 153 T HA 0.366 4.716 4.350 0.000 0.000 0.266 153 T C 2.644 177.348 174.700 0.007 0.000 1.076 153 T CA 1.764 63.869 62.100 0.009 0.000 1.135 153 T CB -0.123 68.747 68.868 0.003 0.000 0.890 153 T HN 2.230 nan 8.240 nan 0.000 0.480 154 G N 1.293 110.097 108.800 0.007 0.000 2.148 154 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 154 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 154 G C -0.284 174.614 174.900 -0.002 0.000 0.981 154 G CA 0.166 45.268 45.100 0.005 0.000 0.670 154 G HN 0.710 nan 8.290 nan 0.000 0.528 155 D N 0.187 120.582 120.400 -0.007 0.000 2.425 155 D HA 0.501 5.141 4.640 0.000 0.000 0.240 155 D C 1.779 178.062 176.300 -0.028 0.000 1.080 155 D CA 0.040 54.030 54.000 -0.016 0.000 0.836 155 D CB 1.536 42.326 40.800 -0.016 0.000 1.125 155 D HN 0.388 nan 8.370 nan 0.000 0.525 156 V N 2.006 121.903 119.914 -0.029 0.000 2.594 156 V HA -0.174 3.947 4.120 0.000 0.000 0.253 156 V C 2.038 178.095 176.094 -0.062 0.000 1.069 156 V CA 1.423 63.698 62.300 -0.041 0.000 1.082 156 V CB -1.081 30.723 31.823 -0.032 0.000 0.680 156 V HN 0.468 nan 8.190 nan 0.000 0.469 157 S N 0.604 116.273 115.700 -0.053 0.000 2.393 157 S HA -0.325 4.145 4.470 0.000 0.000 0.234 157 S C 1.861 176.400 174.600 -0.103 0.000 1.064 157 S CA 2.167 60.332 58.200 -0.058 0.000 1.088 157 S CB -0.510 62.665 63.200 -0.042 0.000 0.939 157 S HN 0.731 nan 8.310 nan 0.000 0.448 158 E N 1.398 121.512 120.200 -0.144 0.000 2.005 158 E HA 0.019 4.369 4.350 0.000 0.000 0.191 158 E C 2.654 178.972 176.600 -0.470 0.000 0.987 158 E CA 1.062 57.284 56.400 -0.296 0.000 0.814 158 E CB -0.938 28.605 29.700 -0.263 0.000 0.772 158 E HN 0.446 nan 8.360 nan 0.000 0.453 159 A N 1.682 124.314 122.820 -0.313 0.000 1.909 159 A HA -0.274 4.046 4.320 0.000 0.000 0.221 159 A C 2.553 180.053 177.584 -0.139 0.000 1.223 159 A CA 3.197 55.113 52.037 -0.202 0.000 0.658 159 A CB -1.416 17.542 19.000 -0.071 0.000 0.831 159 A HN 0.241 nan 8.150 nan 0.000 0.462 160 V N 0.358 120.209 119.914 -0.105 0.000 2.233 160 V HA -0.338 3.782 4.120 0.000 0.000 0.247 160 V C 2.359 178.431 176.094 -0.036 0.000 1.050 160 V CA 3.152 65.420 62.300 -0.054 0.000 1.010 160 V CB -1.024 30.772 31.823 -0.044 0.000 0.637 160 V HN 0.754 nan 8.190 nan 0.000 0.444 161 K N -0.892 119.470 120.400 -0.064 0.000 2.107 161 K HA -0.346 3.974 4.320 0.000 0.000 0.211 161 K C 2.127 178.787 176.600 0.100 0.000 1.049 161 K CA 2.598 58.881 56.287 -0.006 0.000 0.927 161 K CB -0.612 31.872 32.500 -0.027 0.000 0.714 161 K HN 0.745 nan 8.250 nan 0.000 0.452 162 H N 0.574 119.648 119.070 0.006 0.000 2.253 162 H HA -0.149 4.407 4.556 0.000 0.000 0.296 162 H C 2.204 177.537 175.328 0.008 0.000 1.067 162 H CA 1.653 57.706 56.048 0.008 0.000 1.245 162 H CB -0.774 28.995 29.762 0.011 0.000 1.364 162 H HN 0.298 nan 8.280 nan 0.000 0.494 163 I N 0.967 121.628 120.570 0.152 0.000 2.236 163 I HA -0.308 3.862 4.170 0.000 0.000 0.249 163 I C 2.493 178.640 176.117 0.050 0.000 1.102 163 I CA 1.358 62.703 61.300 0.076 0.000 1.365 163 I CB -0.093 37.930 38.000 0.039 0.000 1.051 163 I HN 0.107 nan 8.210 nan 0.000 0.420 164 R N -0.228 120.300 120.500 0.047 0.000 2.080 164 R HA -0.230 4.110 4.340 0.000 0.000 0.236 164 R C 2.481 178.804 176.300 0.038 0.000 1.137 164 R CA 1.901 58.020 56.100 0.033 0.000 0.943 164 R CB -0.563 29.753 30.300 0.027 0.000 0.846 164 R HN 0.301 nan 8.270 nan 0.000 0.431 165 R N 1.126 121.659 120.500 0.054 0.000 2.080 165 R HA -0.094 4.246 4.340 0.000 0.000 0.236 165 R C 2.240 178.557 176.300 0.029 0.000 1.137 165 R CA 1.484 57.610 56.100 0.043 0.000 0.943 165 R CB -0.539 29.793 30.300 0.052 0.000 0.846 165 R HN 0.186 nan 8.270 nan 0.000 0.431 166 I N -0.228 120.361 120.570 0.032 0.000 2.151 166 I HA -0.340 3.830 4.170 0.000 0.000 0.243 166 I C 2.019 178.148 176.117 0.021 0.000 1.080 166 I CA 1.998 63.311 61.300 0.021 0.000 1.339 166 I CB -0.531 37.485 38.000 0.026 0.000 1.039 166 I HN 0.314 nan 8.210 nan 0.000 0.409 167 T N -0.175 114.393 114.554 0.024 0.000 2.746 167 T HA -0.218 4.132 4.350 0.000 0.000 0.267 167 T C 1.855 176.565 174.700 0.016 0.000 1.039 167 T CA 1.392 63.503 62.100 0.019 0.000 1.142 167 T CB -0.217 68.661 68.868 0.017 0.000 0.866 167 T HN 0.403 nan 8.240 nan 0.000 0.444 168 E N 0.866 121.076 120.200 0.017 0.000 2.051 168 E HA -0.176 4.174 4.350 0.000 0.000 0.192 168 E C 2.110 178.718 176.600 0.013 0.000 0.991 168 E CA 1.223 57.632 56.400 0.015 0.000 0.799 168 E CB -0.010 29.701 29.700 0.017 0.000 0.748 168 E HN 0.566 nan 8.360 nan 0.000 0.449 169 E N 0.452 120.659 120.200 0.012 0.000 2.017 169 E HA -0.165 4.185 4.350 0.000 0.000 0.193 169 E C 2.327 178.932 176.600 0.008 0.000 0.997 169 E CA 1.089 57.494 56.400 0.008 0.000 0.804 169 E CB -0.133 29.570 29.700 0.005 0.000 0.757 169 E HN 0.261 nan 8.360 nan 0.000 0.448 170 I N 1.235 121.810 120.570 0.010 0.000 2.121 170 I HA -0.430 3.740 4.170 0.000 0.000 0.243 170 I C 2.575 178.698 176.117 0.010 0.000 1.047 170 I CA 1.700 63.006 61.300 0.010 0.000 1.308 170 I CB -0.268 37.740 38.000 0.014 0.000 1.015 170 I HN 0.105 nan 8.210 nan 0.000 0.410 171 K N 0.867 121.273 120.400 0.011 0.000 1.973 171 K HA -0.189 4.132 4.320 0.000 0.000 0.210 171 K C 2.192 178.797 176.600 0.008 0.000 1.045 171 K CA 1.614 57.908 56.287 0.010 0.000 0.937 171 K CB -0.328 32.179 32.500 0.011 0.000 0.721 171 K HN 0.265 nan 8.250 nan 0.000 0.438 172 A N 1.164 123.989 122.820 0.008 0.000 1.870 172 A HA -0.307 4.013 4.320 0.000 0.000 0.219 172 A C 2.555 180.142 177.584 0.005 0.000 1.224 172 A CA 2.234 54.275 52.037 0.007 0.000 0.650 172 A CB -1.531 17.473 19.000 0.007 0.000 0.836 172 A HN 0.667 nan 8.150 nan 0.000 0.454 173 C N -1.266 118.037 119.300 0.005 0.000 2.401 173 C HA -0.168 4.292 4.460 0.000 0.000 0.276 173 C C 2.837 177.830 174.990 0.004 0.000 1.233 173 C CA 1.353 60.373 59.018 0.003 0.000 1.753 173 C CB -1.527 26.214 27.740 0.002 0.000 2.029 173 C HN 0.795 nan 8.230 nan 0.000 0.478 174 Q N 0.428 120.231 119.800 0.005 0.000 1.935 174 Q HA -0.251 4.089 4.340 0.000 0.000 0.212 174 Q C 1.085 177.089 176.000 0.006 0.000 1.008 174 Q CA 1.704 57.511 55.803 0.006 0.000 0.868 174 Q CB -0.244 28.498 28.738 0.008 0.000 0.946 174 Q HN 0.692 nan 8.270 nan 0.000 0.418 175 Q N 1.458 121.262 119.800 0.006 0.000 3.223 175 Q HA 0.188 4.528 4.340 0.000 0.000 0.299 175 Q C -0.376 175.627 176.000 0.005 0.000 1.385 175 Q CA -0.115 55.691 55.803 0.006 0.000 0.942 175 Q CB -0.510 28.232 28.738 0.006 0.000 1.748 175 Q HN 0.308 nan 8.270 nan 0.000 0.523 176 L N -3.648 117.577 121.223 0.004 0.000 2.341 176 L HA 0.545 4.885 4.340 0.000 0.000 0.254 176 L C -0.053 176.818 176.870 0.002 0.000 1.040 176 L CA -1.088 53.754 54.840 0.003 0.000 0.837 176 L CB 1.855 43.916 42.059 0.002 0.000 1.425 176 L HN -0.122 nan 8.230 nan 0.000 0.414 177 K N 0.170 120.571 120.400 0.002 0.000 2.102 177 K HA 0.131 4.451 4.320 0.000 0.000 0.206 177 K C 0.735 177.336 176.600 0.001 0.000 1.031 177 K CA 0.780 57.068 56.287 0.002 0.000 0.962 177 K CB 0.287 32.788 32.500 0.002 0.000 0.811 177 K HN 0.704 nan 8.250 nan 0.000 0.453 178 S N 0.494 116.195 115.700 0.001 0.000 2.565 178 S HA 0.097 4.567 4.470 0.000 0.000 0.290 178 S C 0.776 175.376 174.600 -0.000 0.000 1.150 178 S CA -0.498 57.702 58.200 0.000 0.000 1.058 178 S CB 1.696 64.896 63.200 0.000 0.000 1.032 178 S HN 0.238 nan 8.310 nan 0.000 0.510 179 E N 1.960 122.159 120.200 -0.001 0.000 2.171 179 E HA -0.207 4.143 4.350 0.000 0.000 0.197 179 E C 0.658 177.256 176.600 -0.002 0.000 0.997 179 E CA 1.701 58.100 56.400 -0.002 0.000 0.810 179 E CB -0.001 29.698 29.700 -0.002 0.000 0.738 179 E HN 0.800 nan 8.360 nan 0.000 0.467 180 D N -0.107 120.292 120.400 -0.002 0.000 2.137 180 D HA -0.115 4.525 4.640 0.000 0.000 0.202 180 D C 1.482 177.781 176.300 -0.002 0.000 0.970 180 D CA 0.758 54.757 54.000 -0.002 0.000 0.837 180 D CB 0.039 40.838 40.800 -0.001 0.000 0.981 180 D HN 0.054 nan 8.370 nan 0.000 0.475 181 D N -0.034 120.365 120.400 -0.001 0.000 2.126 181 D HA -0.171 4.469 4.640 0.000 0.000 0.190 181 D C 2.083 178.382 176.300 -0.002 0.000 1.001 181 D CA 0.853 54.852 54.000 -0.001 0.000 0.841 181 D CB -0.206 40.594 40.800 -0.000 0.000 0.949 181 D HN 0.288 nan 8.370 nan 0.000 0.446 182 I N 0.845 121.414 120.570 -0.002 0.000 2.163 182 I HA -0.255 3.915 4.170 0.000 0.000 0.240 182 I C 2.553 178.667 176.117 -0.004 0.000 1.081 182 I CA 1.026 62.324 61.300 -0.003 0.000 1.353 182 I CB -0.390 37.609 38.000 -0.003 0.000 1.054 182 I HN -0.071 nan 8.210 nan 0.000 0.407 183 A N 1.010 123.828 122.820 -0.004 0.000 1.923 183 A HA -0.361 3.959 4.320 0.000 0.000 0.222 183 A C 2.318 179.899 177.584 -0.005 0.000 1.258 183 A CA 2.456 54.490 52.037 -0.005 0.000 0.670 183 A CB -0.834 18.163 19.000 -0.004 0.000 0.834 183 A HN 0.368 nan 8.150 nan 0.000 0.470 184 K N -0.999 119.399 120.400 -0.004 0.000 1.987 184 K HA -0.152 4.168 4.320 0.000 0.000 0.216 184 K C 1.935 178.533 176.600 -0.004 0.000 1.051 184 K CA 1.847 58.131 56.287 -0.004 0.000 0.942 184 K CB -0.602 31.897 32.500 -0.003 0.000 0.722 184 K HN 0.351 nan 8.250 nan 0.000 0.444 185 V N 1.266 121.177 119.914 -0.004 0.000 2.392 185 V HA -0.289 3.831 4.120 0.000 0.000 0.249 185 V C 2.351 178.440 176.094 -0.007 0.000 1.059 185 V CA 2.003 64.300 62.300 -0.005 0.000 1.051 185 V CB -0.853 30.967 31.823 -0.004 0.000 0.658 185 V HN 0.403 nan 8.190 nan 0.000 0.455 186 A N 0.355 123.170 122.820 -0.008 0.000 1.858 186 A HA -0.248 4.072 4.320 0.000 0.000 0.216 186 A C 2.194 179.772 177.584 -0.010 0.000 1.190 186 A CA 1.936 53.966 52.037 -0.011 0.000 0.617 186 A CB -0.480 18.513 19.000 -0.011 0.000 0.827 186 A HN 0.658 nan 8.150 nan 0.000 0.443 187 E N -0.265 119.930 120.200 -0.008 0.000 2.077 187 E HA -0.220 4.130 4.350 0.000 0.000 0.193 187 E C 1.983 178.579 176.600 -0.006 0.000 0.989 187 E CA 1.280 57.675 56.400 -0.007 0.000 0.800 187 E CB -0.248 29.449 29.700 -0.005 0.000 0.746 187 E HN 0.751 nan 8.360 nan 0.000 0.452 188 E N 1.052 121.248 120.200 -0.006 0.000 2.021 188 E HA -0.206 4.144 4.350 0.000 0.000 0.200 188 E C 2.066 178.661 176.600 -0.008 0.000 1.015 188 E CA 1.940 58.336 56.400 -0.006 0.000 0.824 188 E CB -0.162 29.535 29.700 -0.005 0.000 0.762 188 E HN 0.334 nan 8.360 nan 0.000 0.454 189 M N 0.156 119.750 119.600 -0.010 0.000 2.696 189 M HA 0.174 4.654 4.480 0.000 0.000 0.220 189 M C -0.673 175.617 176.300 -0.017 0.000 1.133 189 M CA 0.460 55.752 55.300 -0.014 0.000 1.016 189 M CB -0.208 32.382 32.600 -0.016 0.000 1.740 189 M HN -0.099 nan 8.290 nan 0.000 0.502 190 R N -0.767 119.726 120.500 -0.013 0.000 3.127 190 R HA -0.082 4.258 4.340 0.000 0.000 0.247 190 R C -1.420 174.870 176.300 -0.017 0.000 0.896 190 R CA 0.317 56.409 56.100 -0.012 0.000 0.624 190 R CB -2.609 27.686 30.300 -0.009 0.000 1.154 190 R HN 0.409 nan 8.270 nan 0.000 0.474 191 V N -0.084 119.819 119.914 -0.018 0.000 3.048 191 V HA 0.429 4.549 4.120 0.000 0.000 0.303 191 V C -2.185 173.896 176.094 -0.023 0.000 1.214 191 V CA -2.222 60.063 62.300 -0.024 0.000 0.984 191 V CB 2.665 34.471 31.823 -0.028 0.000 1.054 191 V HN 0.028 nan 8.190 nan 0.000 0.430 192 P HA 0.031 nan 4.420 nan 0.000 0.264 192 P C 1.077 178.362 177.300 -0.025 0.000 1.183 192 P CA 0.165 63.249 63.100 -0.027 0.000 0.763 192 P CB 0.531 32.209 31.700 -0.036 0.000 0.807 193 V N 1.652 121.554 119.914 -0.020 0.000 2.546 193 V HA -0.284 3.836 4.120 0.000 0.000 0.254 193 V C 1.903 177.986 176.094 -0.019 0.000 1.076 193 V CA 2.252 64.542 62.300 -0.017 0.000 1.087 193 V CB -1.963 29.852 31.823 -0.013 0.000 0.674 193 V HN 0.606 nan 8.190 nan 0.000 0.470 194 S N 0.718 116.404 115.700 -0.024 0.000 2.368 194 S HA -0.121 4.349 4.470 0.000 0.000 0.225 194 S C 1.945 176.527 174.600 -0.030 0.000 1.030 194 S CA 1.739 59.922 58.200 -0.027 0.000 0.999 194 S CB -0.724 62.456 63.200 -0.034 0.000 0.844 194 S HN 0.584 nan 8.310 nan 0.000 0.459 195 L N 0.818 122.019 121.223 -0.037 0.000 1.961 195 L HA 0.002 4.342 4.340 0.000 0.000 0.209 195 L C 2.724 179.582 176.870 -0.020 0.000 1.075 195 L CA 1.585 56.403 54.840 -0.035 0.000 0.749 195 L CB -0.672 41.362 42.059 -0.043 0.000 0.890 195 L HN 0.317 nan 8.230 nan 0.000 0.433 196 L N 0.015 121.227 121.223 -0.018 0.000 2.085 196 L HA -0.370 3.970 4.340 0.000 0.000 0.218 196 L C 2.743 179.610 176.870 -0.006 0.000 1.080 196 L CA 1.758 56.592 54.840 -0.010 0.000 0.776 196 L CB -0.269 41.784 42.059 -0.010 0.000 0.891 196 L HN 0.257 nan 8.230 nan 0.000 0.437 197 K N -0.584 119.810 120.400 -0.009 0.000 2.026 197 K HA -0.207 4.113 4.320 0.000 0.000 0.208 197 K C 1.677 178.276 176.600 -0.002 0.000 1.048 197 K CA 1.867 58.151 56.287 -0.005 0.000 0.929 197 K CB -0.106 32.389 32.500 -0.008 0.000 0.713 197 K HN 0.436 nan 8.250 nan 0.000 0.439 198 D N 0.157 120.555 120.400 -0.004 0.000 2.219 198 D HA -0.116 4.524 4.640 0.000 0.000 0.205 198 D C 1.876 178.182 176.300 0.010 0.000 0.970 198 D CA 0.665 54.667 54.000 0.002 0.000 0.851 198 D CB -0.011 40.789 40.800 -0.001 0.000 0.943 198 D HN 0.013 nan 8.370 nan 0.000 0.488 199 V N 1.132 121.051 119.914 0.008 0.000 2.244 199 V HA -0.202 3.918 4.120 0.000 0.000 0.244 199 V C 2.690 178.792 176.094 0.013 0.000 1.042 199 V CA 1.107 63.415 62.300 0.014 0.000 1.006 199 V CB -0.565 31.265 31.823 0.011 0.000 0.641 199 V HN 0.163 nan 8.190 nan 0.000 0.446 200 L N 0.077 121.305 121.223 0.009 0.000 2.042 200 L HA -0.252 4.088 4.340 0.000 0.000 0.210 200 L C 2.605 179.481 176.870 0.010 0.000 1.076 200 L CA 2.286 57.131 54.840 0.009 0.000 0.749 200 L CB -0.736 41.327 42.059 0.005 0.000 0.893 200 L HN 0.469 nan 8.230 nan 0.000 0.432 201 E N 0.712 120.918 120.200 0.010 0.000 2.204 201 E HA -0.216 4.134 4.350 0.000 0.000 0.195 201 E C 1.772 178.381 176.600 0.015 0.000 0.990 201 E CA 1.183 57.590 56.400 0.011 0.000 0.821 201 E CB 0.220 29.926 29.700 0.009 0.000 0.750 201 E HN 0.440 nan 8.360 nan 0.000 0.477 202 K N -1.432 118.979 120.400 0.019 0.000 2.360 202 K HA 0.186 4.506 4.320 0.000 0.000 0.196 202 K C 0.921 177.536 176.600 0.024 0.000 1.049 202 K CA 0.460 56.762 56.287 0.024 0.000 1.049 202 K CB 1.076 33.594 32.500 0.030 0.000 0.881 202 K HN 0.204 nan 8.250 nan 0.000 0.542 203 G N 2.674 111.486 108.800 0.021 0.000 2.168 203 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 203 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 203 G C -0.269 174.646 174.900 0.024 0.000 0.997 203 G CA 1.347 46.459 45.100 0.020 0.000 0.708 203 G HN 0.411 nan 8.290 nan 0.000 0.520 204 K N -1.386 119.031 120.400 0.029 0.000 2.610 204 K HA 0.671 4.991 4.320 0.000 0.000 0.278 204 K C 0.005 176.631 176.600 0.042 0.000 0.964 204 K CA -1.379 54.930 56.287 0.036 0.000 0.859 204 K CB 0.796 33.320 32.500 0.039 0.000 1.434 204 K HN 0.165 nan 8.250 nan 0.000 0.410 205 L N 1.398 122.650 121.223 0.049 0.000 2.492 205 L HA 0.165 4.505 4.340 0.000 0.000 0.280 205 L C -1.484 175.433 176.870 0.078 0.000 1.240 205 L CA -1.559 53.317 54.840 0.059 0.000 0.831 205 L CB 0.009 42.108 42.059 0.067 0.000 1.100 205 L HN 0.649 nan 8.230 nan 0.000 0.505 206 P HA -0.035 nan 4.420 nan 0.000 0.237 206 P C -0.135 177.270 177.300 0.175 0.000 1.178 206 P CA 0.453 63.633 63.100 0.134 0.000 0.766 206 P CB 0.051 31.840 31.700 0.149 0.000 0.876 207 V N -4.706 115.303 119.914 0.159 0.000 3.103 207 V HA 0.510 4.630 4.120 0.000 0.000 0.318 207 V C 0.066 176.239 176.094 0.131 0.000 1.114 207 V CA -1.440 60.951 62.300 0.152 0.000 1.020 207 V CB 1.637 33.563 31.823 0.172 0.000 1.085 207 V HN -0.334 nan 8.190 nan 0.000 0.446 208 V N 1.856 121.850 119.914 0.134 0.000 2.715 208 V HA 0.311 4.431 4.120 0.000 0.000 0.299 208 V C 0.210 176.443 176.094 0.232 0.000 1.054 208 V CA -0.043 62.373 62.300 0.194 0.000 1.077 208 V CB 0.472 32.430 31.823 0.226 0.000 0.972 208 V HN 0.963 nan 8.190 nan 0.000 0.484 209 N N 2.975 121.840 118.700 0.274 0.000 2.569 209 N HA 0.414 5.155 4.740 0.000 0.000 0.254 209 N C -1.099 174.627 175.510 0.361 0.000 1.004 209 N CA -0.395 52.810 53.050 0.259 0.000 0.904 209 N CB 0.498 39.070 38.487 0.141 0.000 1.165 209 N HN 0.420 nan 8.380 nan 0.000 0.513 210 F N 1.065 121.080 119.950 0.108 0.000 2.368 210 F HA 0.653 5.180 4.527 0.000 0.000 0.315 210 F C 1.042 176.927 175.800 0.143 0.000 1.145 210 F CA -1.171 56.913 58.000 0.141 0.000 1.095 210 F CB 0.837 40.010 39.000 0.288 0.000 1.286 210 F HN 0.363 nan 8.300 nan 0.000 0.530 211 A N 0.773 123.752 122.820 0.265 0.000 2.317 211 A HA 0.869 5.189 4.320 0.000 0.000 0.327 211 A C -0.969 176.773 177.584 0.263 0.000 1.178 211 A CA -0.133 52.009 52.037 0.175 0.000 0.817 211 A CB 0.519 19.547 19.000 0.046 0.000 1.189 211 A HN 0.996 nan 8.150 nan 0.000 0.489 212 A N 0.961 123.878 122.820 0.163 0.000 2.572 212 A HA 0.878 5.198 4.320 0.000 0.000 0.295 212 A C 0.158 177.774 177.584 0.053 0.000 1.072 212 A CA -0.044 52.067 52.037 0.122 0.000 0.691 212 A CB 0.995 19.965 19.000 -0.051 0.000 1.291 212 A HN 2.804 nan 8.150 nan 0.000 0.404 213 G N -0.349 108.478 108.800 0.046 0.000 3.421 213 G HA2 0.495 4.455 3.960 0.000 0.000 0.656 213 G HA3 0.495 4.455 3.960 0.000 0.000 0.656 213 G C 1.281 176.186 174.900 0.009 0.000 1.007 213 G CA 0.973 46.086 45.100 0.021 0.000 0.811 213 G HN 2.975 nan 8.290 nan 0.000 0.433 214 G N -0.830 107.978 108.800 0.013 0.000 2.144 214 G HA2 0.083 4.043 3.960 0.000 0.000 0.218 214 G HA3 0.083 4.043 3.960 0.000 0.000 0.218 214 G C 0.347 175.248 174.900 0.002 0.000 0.988 214 G CA 0.322 45.422 45.100 -0.001 0.000 0.659 214 G HN 1.900 nan 8.290 nan 0.000 0.522 215 V N 0.854 120.779 119.914 0.017 0.000 2.368 215 V HA 0.667 4.787 4.120 0.000 0.000 0.266 215 V C 1.043 177.143 176.094 0.011 0.000 1.045 215 V CA 0.731 63.039 62.300 0.013 0.000 0.899 215 V CB 1.022 32.861 31.823 0.025 0.000 1.006 215 V HN 0.897 nan 8.190 nan 0.000 0.470 216 A N 3.971 126.792 122.820 0.001 0.000 2.226 216 A HA 0.394 4.714 4.320 0.000 0.000 0.207 216 A C 0.956 178.534 177.584 -0.011 0.000 1.293 216 A CA 0.679 52.714 52.037 -0.003 0.000 0.968 216 A CB 0.505 19.504 19.000 -0.002 0.000 1.044 216 A HN 0.748 nan 8.150 nan 0.000 0.493 217 T N -4.082 110.466 114.554 -0.010 0.000 2.893 217 T HA 0.546 4.896 4.350 0.000 0.000 0.291 217 T C -2.468 172.227 174.700 -0.009 0.000 1.028 217 T CA -1.733 60.361 62.100 -0.011 0.000 0.995 217 T CB 2.122 70.986 68.868 -0.008 0.000 1.051 217 T HN -0.147 nan 8.240 nan 0.000 0.470 218 P HA -0.157 nan 4.420 nan 0.000 0.216 218 P C 1.758 179.063 177.300 0.009 0.000 1.154 218 P CA 2.021 65.122 63.100 0.001 0.000 0.865 218 P CB -0.251 31.451 31.700 0.004 0.000 0.789 219 A N -0.233 122.592 122.820 0.007 0.000 1.927 219 A HA -0.284 4.036 4.320 0.000 0.000 0.220 219 A C 2.029 179.615 177.584 0.004 0.000 1.185 219 A CA 2.455 54.498 52.037 0.010 0.000 0.639 219 A CB -1.502 17.501 19.000 0.005 0.000 0.820 219 A HN 0.132 nan 8.150 nan 0.000 0.451 220 D N -0.171 120.226 120.400 -0.005 0.000 2.084 220 D HA -0.023 4.617 4.640 0.000 0.000 0.196 220 D C 2.356 178.642 176.300 -0.023 0.000 0.985 220 D CA 1.610 55.602 54.000 -0.013 0.000 0.826 220 D CB -0.726 40.067 40.800 -0.012 0.000 0.978 220 D HN 0.405 nan 8.370 nan 0.000 0.456 221 A N 1.370 124.177 122.820 -0.022 0.000 1.869 221 A HA -0.234 4.086 4.320 0.000 0.000 0.218 221 A C 2.356 179.905 177.584 -0.058 0.000 1.203 221 A CA 3.213 55.226 52.037 -0.040 0.000 0.638 221 A CB -1.120 17.863 19.000 -0.028 0.000 0.831 221 A HN 0.270 nan 8.150 nan 0.000 0.450 222 A N -0.757 122.059 122.820 -0.006 0.000 1.908 222 A HA -0.080 4.240 4.320 0.000 0.000 0.218 222 A C 2.151 179.716 177.584 -0.032 0.000 1.181 222 A CA 1.902 53.960 52.037 0.035 0.000 0.627 222 A CB -0.733 18.334 19.000 0.111 0.000 0.818 222 A HN 1.002 nan 8.150 nan 0.000 0.445 223 L N -0.425 120.784 121.223 -0.024 0.000 2.129 223 L HA -0.148 4.192 4.340 0.000 0.000 0.212 223 L C 2.094 178.914 176.870 -0.083 0.000 1.087 223 L CA 1.787 56.606 54.840 -0.036 0.000 0.757 223 L CB -0.358 41.687 42.059 -0.023 0.000 0.896 223 L HN 0.412 nan 8.230 nan 0.000 0.434 224 L N -1.677 119.478 121.223 -0.114 0.000 2.270 224 L HA -0.077 4.263 4.340 0.000 0.000 0.210 224 L C 2.275 179.004 176.870 -0.234 0.000 1.104 224 L CA 0.284 55.043 54.840 -0.134 0.000 0.804 224 L CB -0.308 41.689 42.059 -0.104 0.000 0.937 224 L HN 0.316 nan 8.230 nan 0.000 0.450 225 M N -0.843 118.523 119.600 -0.391 0.000 2.134 225 M HA -0.120 4.360 4.480 0.000 0.000 0.262 225 M C 2.164 178.072 176.300 -0.654 0.000 1.076 225 M CA 1.409 56.272 55.300 -0.728 0.000 1.143 225 M CB -1.162 30.566 32.600 -1.453 0.000 1.346 225 M HN 0.238 nan 8.290 nan 0.000 0.421 226 Q N 0.370 119.892 119.800 -0.462 0.000 2.217 226 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 226 Q C 2.049 177.990 176.000 -0.098 0.000 0.988 226 Q CA 1.248 56.980 55.803 -0.119 0.000 0.878 226 Q CB -0.400 28.352 28.738 0.022 0.000 0.909 226 Q HN 0.517 nan 8.270 nan 0.000 0.424 227 L N -1.420 119.727 121.223 -0.127 0.000 2.492 227 L HA 0.000 4.340 4.340 0.000 0.000 0.223 227 L C 1.320 178.144 176.870 -0.076 0.000 1.132 227 L CA 0.770 55.564 54.840 -0.077 0.000 0.850 227 L CB 0.145 42.166 42.059 -0.064 0.000 0.966 227 L HN 0.497 nan 8.230 nan 0.000 0.454 228 G N -1.867 106.859 108.800 -0.123 0.000 2.421 228 G HA2 -0.198 3.762 3.960 0.000 0.000 0.188 228 G HA3 -0.198 3.762 3.960 0.000 0.000 0.188 228 G C 0.329 175.165 174.900 -0.107 0.000 1.001 228 G CA -0.177 44.869 45.100 -0.090 0.000 0.693 228 G HN 0.207 nan 8.290 nan 0.000 0.479 229 C N 1.704 120.917 119.300 -0.145 0.000 2.727 229 C HA 0.428 4.888 4.460 0.000 0.000 0.401 229 C C 1.282 176.136 174.990 -0.226 0.000 1.294 229 C CA 0.464 59.395 59.018 -0.146 0.000 2.134 229 C CB 0.651 28.297 27.740 -0.156 0.000 2.724 229 C HN 0.455 nan 8.230 nan 0.000 0.677 230 D N 0.048 120.311 120.400 -0.229 0.000 2.369 230 D HA 0.333 4.973 4.640 0.000 0.000 0.211 230 D C 0.742 176.619 176.300 -0.705 0.000 1.077 230 D CA 0.765 54.613 54.000 -0.253 0.000 0.842 230 D CB 0.417 41.230 40.800 0.022 0.000 0.947 230 D HN 0.899 nan 8.370 nan 0.000 0.509 231 G N -0.816 107.330 108.800 -1.090 0.000 2.321 231 G HA2 0.304 4.264 3.960 0.000 0.000 0.298 231 G HA3 0.304 4.264 3.960 0.000 0.000 0.298 231 G C -1.928 172.292 174.900 -1.133 0.000 1.385 231 G CA -0.694 43.415 45.100 -1.652 0.000 0.856 231 G HN -0.064 nan 8.290 nan 0.000 0.584 232 V N 0.283 119.849 119.914 -0.580 0.000 2.577 232 V HA 0.587 4.707 4.120 0.000 0.000 0.303 232 V C -1.022 175.085 176.094 0.021 0.000 1.042 232 V CA -0.639 61.588 62.300 -0.123 0.000 0.872 232 V CB 1.618 33.370 31.823 -0.118 0.000 0.998 232 V HN 0.611 nan 8.190 nan 0.000 0.423 233 F N 3.963 124.001 119.950 0.147 0.000 2.404 233 F HA 0.543 5.070 4.527 0.000 0.000 0.358 233 F C 0.330 176.161 175.800 0.053 0.000 1.120 233 F CA -0.230 57.834 58.000 0.107 0.000 1.144 233 F CB 1.495 40.550 39.000 0.092 0.000 1.133 233 F HN 0.174 nan 8.300 nan 0.000 0.495 234 V N 2.689 122.704 119.914 0.168 0.000 2.732 234 V HA 0.882 5.002 4.120 0.000 0.000 0.310 234 V C 0.331 176.519 176.094 0.156 0.000 1.053 234 V CA -0.623 61.752 62.300 0.125 0.000 0.957 234 V CB 1.768 33.624 31.823 0.056 0.000 1.018 234 V HN 0.853 nan 8.190 nan 0.000 0.452 235 G N 0.605 109.484 108.800 0.131 0.000 2.642 235 G HA2 0.499 4.459 3.960 0.000 0.000 0.293 235 G HA3 0.499 4.459 3.960 0.000 0.000 0.293 235 G C -0.427 174.546 174.900 0.122 0.000 1.341 235 G CA -0.522 44.661 45.100 0.138 0.000 0.916 235 G HN 0.719 nan 8.290 nan 0.000 0.474 236 S N -1.454 114.347 115.700 0.168 0.000 2.930 236 S HA 0.141 4.611 4.470 0.000 0.000 0.351 236 S C 1.302 175.955 174.600 0.087 0.000 1.210 236 S CA 0.839 59.133 58.200 0.158 0.000 0.993 236 S CB 0.010 63.309 63.200 0.164 0.000 0.682 236 S HN 1.521 nan 8.310 nan 0.000 0.484 237 G N 4.796 113.633 108.800 0.061 0.000 4.198 237 G HA2 0.351 4.311 3.960 0.000 0.000 0.282 237 G HA3 0.351 4.311 3.960 0.000 0.000 0.282 237 G C 0.896 175.804 174.900 0.013 0.000 1.262 237 G CA -0.459 44.678 45.100 0.061 0.000 1.473 237 G HN 0.780 nan 8.290 nan 0.000 0.624 238 I N -0.222 120.336 120.570 -0.020 0.000 2.163 238 I HA -0.177 3.993 4.170 0.000 0.000 0.243 238 I C 1.982 177.939 176.117 -0.266 0.000 1.085 238 I CA 1.358 62.547 61.300 -0.186 0.000 1.347 238 I CB -0.009 37.798 38.000 -0.322 0.000 1.044 238 I HN 0.325 nan 8.210 nan 0.000 0.408 239 F N 0.459 120.414 119.950 0.009 0.000 2.558 239 F HA -0.016 4.511 4.527 0.000 0.000 0.298 239 F C 1.927 177.731 175.800 0.007 0.000 1.119 239 F CA 0.829 58.834 58.000 0.007 0.000 1.451 239 F CB -0.276 38.728 39.000 0.007 0.000 1.091 239 F HN -0.145 nan 8.300 nan 0.000 0.563 240 K N 0.513 120.998 120.400 0.141 0.000 2.546 240 K HA 0.076 4.396 4.320 0.000 0.000 0.198 240 K C 0.810 177.434 176.600 0.039 0.000 1.028 240 K CA 0.113 56.449 56.287 0.082 0.000 1.150 240 K CB -0.135 32.404 32.500 0.066 0.000 0.876 240 K HN 0.234 nan 8.250 nan 0.000 0.508 241 S N -1.681 114.028 115.700 0.015 0.000 2.767 241 S HA 0.202 4.672 4.470 0.000 0.000 0.300 241 S C 1.169 175.767 174.600 -0.003 0.000 1.123 241 S CA -0.604 57.590 58.200 -0.010 0.000 0.992 241 S CB 1.794 64.967 63.200 -0.046 0.000 1.138 241 S HN -0.018 nan 8.310 nan 0.000 0.550 242 S N 0.284 115.979 115.700 -0.010 0.000 2.371 242 S HA 0.112 4.582 4.470 0.000 0.000 0.224 242 S C 0.473 175.069 174.600 -0.007 0.000 1.029 242 S CA 0.794 58.992 58.200 -0.003 0.000 0.978 242 S CB -0.882 62.315 63.200 -0.005 0.000 0.833 242 S HN 0.802 nan 8.310 nan 0.000 0.466 243 N N 0.451 119.136 118.700 -0.025 0.000 2.723 243 N HA 0.253 4.993 4.740 0.000 0.000 0.290 243 N C -2.564 172.907 175.510 -0.066 0.000 1.882 243 N CA -1.167 51.866 53.050 -0.029 0.000 0.851 243 N CB 1.600 40.072 38.487 -0.024 0.000 1.234 243 N HN 0.147 nan 8.380 nan 0.000 0.491 244 P HA -0.298 nan 4.420 nan 0.000 0.216 244 P C 1.668 178.835 177.300 -0.223 0.000 1.151 244 P CA 1.175 64.128 63.100 -0.245 0.000 0.953 244 P CB 0.276 31.808 31.700 -0.280 0.000 0.789 245 V N -0.386 119.452 119.914 -0.127 0.000 2.280 245 V HA -0.356 3.764 4.120 0.000 0.000 0.258 245 V C 2.658 178.709 176.094 -0.072 0.000 1.081 245 V CA 2.588 64.845 62.300 -0.071 0.000 1.070 245 V CB -1.037 30.777 31.823 -0.014 0.000 0.666 245 V HN 0.156 nan 8.190 nan 0.000 0.450 246 R N -0.722 119.741 120.500 -0.063 0.000 2.066 246 R HA -0.144 4.196 4.340 0.000 0.000 0.232 246 R C 2.286 178.549 176.300 -0.061 0.000 1.131 246 R CA 1.865 57.935 56.100 -0.049 0.000 0.955 246 R CB -0.327 29.951 30.300 -0.037 0.000 0.851 246 R HN 0.456 nan 8.270 nan 0.000 0.432 247 L N 0.854 122.024 121.223 -0.087 0.000 2.046 247 L HA -0.031 4.309 4.340 0.000 0.000 0.208 247 L C 2.269 179.077 176.870 -0.104 0.000 1.077 247 L CA 2.103 56.888 54.840 -0.091 0.000 0.747 247 L CB -0.771 41.221 42.059 -0.111 0.000 0.896 247 L HN 0.264 nan 8.230 nan 0.000 0.432 248 A N -1.180 121.547 122.820 -0.155 0.000 1.873 248 A HA -0.282 4.038 4.320 0.000 0.000 0.218 248 A C 2.273 179.812 177.584 -0.074 0.000 1.193 248 A CA 2.800 54.750 52.037 -0.144 0.000 0.629 248 A CB -1.424 17.467 19.000 -0.182 0.000 0.826 248 A HN 0.536 nan 8.150 nan 0.000 0.447 249 T N 0.362 114.882 114.554 -0.056 0.000 2.746 249 T HA -0.014 4.336 4.350 0.000 0.000 0.267 249 T C 2.207 176.897 174.700 -0.017 0.000 1.039 249 T CA 1.678 63.762 62.100 -0.027 0.000 1.142 249 T CB -0.587 68.271 68.868 -0.018 0.000 0.866 249 T HN 0.654 nan 8.240 nan 0.000 0.444 250 A N 1.071 123.877 122.820 -0.023 0.000 1.917 250 A HA -0.097 4.223 4.320 0.000 0.000 0.219 250 A C 2.605 180.185 177.584 -0.006 0.000 1.182 250 A CA 1.656 53.687 52.037 -0.010 0.000 0.633 250 A CB -1.088 17.901 19.000 -0.019 0.000 0.819 250 A HN 0.373 nan 8.150 nan 0.000 0.448 251 V N -0.527 119.373 119.914 -0.022 0.000 2.379 251 V HA -0.195 3.925 4.120 0.000 0.000 0.245 251 V C 2.576 178.659 176.094 -0.018 0.000 1.044 251 V CA 1.776 64.064 62.300 -0.020 0.000 1.036 251 V CB -0.710 31.093 31.823 -0.033 0.000 0.664 251 V HN 0.376 nan 8.190 nan 0.000 0.453 252 V N -0.140 119.759 119.914 -0.025 0.000 2.287 252 V HA -0.241 3.879 4.120 0.000 0.000 0.248 252 V C 2.609 178.687 176.094 -0.026 0.000 1.053 252 V CA 1.983 64.265 62.300 -0.030 0.000 1.027 252 V CB -0.641 31.166 31.823 -0.027 0.000 0.646 252 V HN 0.548 nan 8.190 nan 0.000 0.447 253 E N 0.269 120.471 120.200 0.004 0.000 2.072 253 E HA -0.144 4.206 4.350 0.000 0.000 0.191 253 E C 2.391 179.035 176.600 0.073 0.000 0.985 253 E CA 1.459 57.890 56.400 0.051 0.000 0.801 253 E CB -0.501 29.255 29.700 0.094 0.000 0.750 253 E HN 0.567 nan 8.360 nan 0.000 0.452 254 A N 0.834 123.688 122.820 0.058 0.000 1.972 254 A HA -0.145 4.176 4.320 0.000 0.000 0.219 254 A C 2.380 180.019 177.584 0.090 0.000 1.169 254 A CA 1.955 54.037 52.037 0.075 0.000 0.635 254 A CB -0.690 18.337 19.000 0.046 0.000 0.810 254 A HN 0.218 nan 8.150 nan 0.000 0.446 255 T N -0.221 114.357 114.554 0.041 0.000 2.896 255 T HA -0.101 4.249 4.350 0.000 0.000 0.263 255 T C 2.203 176.961 174.700 0.097 0.000 1.050 255 T CA 1.917 64.046 62.100 0.048 0.000 1.140 255 T CB -0.530 68.315 68.868 -0.039 0.000 0.877 255 T HN 0.821 nan 8.240 nan 0.000 0.457 256 T N 0.347 114.863 114.554 -0.064 0.000 2.812 256 T HA -0.098 4.252 4.350 0.000 0.000 0.264 256 T C 1.205 175.717 174.700 -0.314 0.000 1.042 256 T CA 0.925 62.892 62.100 -0.222 0.000 1.140 256 T CB -0.590 68.008 68.868 -0.450 0.000 0.870 256 T HN 0.538 nan 8.240 nan 0.000 0.445 257 H N 1.191 120.239 119.070 -0.035 0.000 2.577 257 H HA 0.346 4.902 4.556 0.000 0.000 0.306 257 H C 0.628 175.871 175.328 -0.142 0.000 1.109 257 H CA -0.668 55.301 56.048 -0.132 0.000 1.063 257 H CB -0.636 29.078 29.762 -0.079 0.000 1.535 257 H HN 0.553 nan 8.280 nan 0.000 0.532 258 F N -0.849 119.116 119.950 0.025 0.000 2.664 258 F HA -0.000 4.527 4.527 0.000 0.000 0.297 258 F C 0.535 176.342 175.800 0.012 0.000 1.164 258 F CA 0.310 58.313 58.000 0.005 0.000 1.472 258 F CB 0.059 39.040 39.000 -0.032 0.000 1.108 258 F HN 0.063 nan 8.300 nan 0.000 0.596 259 D N 0.061 120.318 120.400 -0.239 0.000 2.650 259 D HA 0.089 4.729 4.640 0.000 0.000 0.265 259 D C -0.433 175.818 176.300 -0.080 0.000 1.339 259 D CA -0.135 53.785 54.000 -0.134 0.000 0.816 259 D CB -0.408 40.209 40.800 -0.306 0.000 1.091 259 D HN 0.100 nan 8.370 nan 0.000 0.483 260 N N 0.688 119.364 118.700 -0.040 0.000 2.886 260 N HA 0.229 4.969 4.740 0.000 0.000 0.285 260 N C -2.005 173.493 175.510 -0.020 0.000 1.706 260 N CA -2.032 50.994 53.050 -0.041 0.000 0.904 260 N CB 1.265 39.717 38.487 -0.060 0.000 1.224 260 N HN -0.052 nan 8.380 nan 0.000 0.488 261 P HA -0.287 nan 4.420 nan 0.000 0.225 261 P C 1.362 178.654 177.300 -0.013 0.000 1.154 261 P CA 1.984 65.083 63.100 -0.003 0.000 0.933 261 P CB 0.141 31.838 31.700 -0.004 0.000 0.790 262 S N -0.764 114.920 115.700 -0.026 0.000 2.353 262 S HA -0.237 4.233 4.470 0.000 0.000 0.222 262 S C 1.982 176.558 174.600 -0.039 0.000 1.035 262 S CA 1.811 59.991 58.200 -0.033 0.000 1.025 262 S CB -1.041 62.134 63.200 -0.043 0.000 0.902 262 S HN 0.071 nan 8.310 nan 0.000 0.440 263 K N 1.627 121.993 120.400 -0.056 0.000 2.025 263 K HA 0.165 4.485 4.320 0.000 0.000 0.207 263 K C 2.081 178.668 176.600 -0.022 0.000 1.049 263 K CA 1.131 57.377 56.287 -0.069 0.000 0.933 263 K CB -0.931 31.484 32.500 -0.141 0.000 0.714 263 K HN 0.427 nan 8.250 nan 0.000 0.438 264 L N 0.440 121.664 121.223 0.001 0.000 1.963 264 L HA -0.260 4.080 4.340 0.000 0.000 0.220 264 L C 2.438 179.314 176.870 0.009 0.000 1.076 264 L CA 1.728 56.581 54.840 0.022 0.000 0.772 264 L CB -0.753 41.325 42.059 0.032 0.000 0.892 264 L HN 0.320 nan 8.230 nan 0.000 0.435 265 L N -0.176 121.048 121.223 0.001 0.000 2.043 265 L HA -0.280 4.060 4.340 0.000 0.000 0.212 265 L C 2.498 179.364 176.870 -0.007 0.000 1.075 265 L CA 2.045 56.883 54.840 -0.003 0.000 0.752 265 L CB -0.651 41.404 42.059 -0.006 0.000 0.891 265 L HN 0.312 nan 8.230 nan 0.000 0.432 266 E N -0.666 119.526 120.200 -0.013 0.000 2.097 266 E HA -0.263 4.087 4.350 0.000 0.000 0.196 266 E C 2.078 178.672 176.600 -0.011 0.000 1.000 266 E CA 2.061 58.451 56.400 -0.016 0.000 0.804 266 E CB -0.200 29.484 29.700 -0.027 0.000 0.740 266 E HN 0.511 nan 8.360 nan 0.000 0.454 267 V N -0.528 119.383 119.914 -0.005 0.000 3.541 267 V HA 0.058 4.178 4.120 0.000 0.000 0.267 267 V C 1.196 177.289 176.094 -0.002 0.000 1.213 267 V CA 1.262 63.562 62.300 -0.000 0.000 1.149 267 V CB 0.357 32.187 31.823 0.012 0.000 0.822 267 V HN 0.092 nan 8.190 nan 0.000 0.462 268 S N 0.704 116.403 115.700 -0.002 0.000 2.577 268 S HA 0.303 4.773 4.470 0.000 0.000 0.219 268 S C 0.741 175.337 174.600 -0.006 0.000 0.962 268 S CA 0.061 58.259 58.200 -0.004 0.000 0.921 268 S CB -0.011 63.189 63.200 -0.000 0.000 0.789 268 S HN 0.632 nan 8.310 nan 0.000 0.497 269 S N 1.992 117.687 115.700 -0.008 0.000 2.608 269 S HA 0.311 4.781 4.470 0.000 0.000 0.291 269 S C -0.060 174.534 174.600 -0.009 0.000 1.146 269 S CA -0.670 57.526 58.200 -0.008 0.000 1.043 269 S CB 0.780 63.975 63.200 -0.008 0.000 1.037 269 S HN 0.299 nan 8.310 nan 0.000 0.520 270 D N 0.465 120.859 120.400 -0.009 0.000 2.740 270 D HA -0.141 4.499 4.640 0.000 0.000 0.231 270 D C 0.066 176.359 176.300 -0.011 0.000 1.194 270 D CA 0.193 54.188 54.000 -0.009 0.000 0.673 270 D CB -0.557 40.238 40.800 -0.008 0.000 0.995 270 D HN 0.380 nan 8.370 nan 0.000 0.411 271 L N 0.044 121.259 121.223 -0.013 0.000 2.513 271 L HA 0.330 4.670 4.340 0.000 0.000 0.222 271 L C 1.745 178.604 176.870 -0.018 0.000 1.096 271 L CA 1.840 56.669 54.840 -0.017 0.000 0.857 271 L CB -0.137 41.911 42.059 -0.018 0.000 1.026 271 L HN 0.596 nan 8.230 nan 0.000 0.469 272 G N 0.021 108.813 108.800 -0.013 0.000 2.627 272 G HA2 -0.250 3.710 3.960 0.000 0.000 0.214 272 G HA3 -0.250 3.710 3.960 0.000 0.000 0.214 272 G C -0.390 174.504 174.900 -0.011 0.000 1.331 272 G CA -0.129 44.964 45.100 -0.011 0.000 0.891 272 G HN 0.286 nan 8.290 nan 0.000 0.539 273 E N -0.264 119.931 120.200 -0.008 0.000 2.200 273 E HA 0.528 4.878 4.350 0.000 0.000 0.283 273 E C 0.207 176.802 176.600 -0.008 0.000 1.015 273 E CA -0.840 55.557 56.400 -0.006 0.000 0.819 273 E CB 0.382 30.081 29.700 -0.002 0.000 1.081 273 E HN 0.579 nan 8.360 nan 0.000 0.397 274 L N 3.427 124.646 121.223 -0.008 0.000 2.387 274 L HA 0.376 4.716 4.340 0.000 0.000 0.266 274 L C 0.613 177.482 176.870 -0.002 0.000 1.059 274 L CA -0.984 53.850 54.840 -0.010 0.000 0.801 274 L CB 0.339 42.391 42.059 -0.013 0.000 1.223 274 L HN 0.637 nan 8.230 nan 0.000 0.456 275 M N 1.075 120.676 119.600 0.001 0.000 2.240 275 M HA 0.119 4.599 4.480 0.000 0.000 0.346 275 M C 0.306 176.610 176.300 0.006 0.000 1.236 275 M CA 0.547 55.852 55.300 0.008 0.000 0.986 275 M CB 0.258 32.866 32.600 0.015 0.000 1.786 275 M HN 0.737 nan 8.290 nan 0.000 0.457 276 G N 4.154 112.958 108.800 0.008 0.000 2.444 276 G HA2 0.476 4.436 3.960 0.000 0.000 0.303 276 G HA3 0.476 4.436 3.960 0.000 0.000 0.303 276 G C 0.448 175.352 174.900 0.007 0.000 1.032 276 G CA -0.156 44.947 45.100 0.006 0.000 1.137 276 G HN 1.126 nan 8.290 nan 0.000 0.430 277 G N -0.091 108.712 108.800 0.006 0.000 2.590 277 G HA2 0.372 4.332 3.960 0.000 0.000 0.276 277 G HA3 0.372 4.332 3.960 0.000 0.000 0.276 277 G C -0.209 174.695 174.900 0.006 0.000 1.337 277 G CA -0.022 45.081 45.100 0.006 0.000 1.030 277 G HN 1.214 nan 8.290 nan 0.000 0.534 278 V N 0.141 120.059 119.914 0.006 0.000 2.380 278 V HA 0.518 4.638 4.120 0.000 0.000 0.286 278 V C 0.477 176.573 176.094 0.003 0.000 1.015 278 V CA -0.270 62.034 62.300 0.005 0.000 0.834 278 V CB 0.852 32.680 31.823 0.008 0.000 1.009 278 V HN 1.223 nan 8.190 nan 0.000 0.428 279 S N 6.267 121.968 115.700 0.002 0.000 2.629 279 S HA 0.053 4.523 4.470 0.000 0.000 0.302 279 S C 1.235 175.835 174.600 -0.000 0.000 1.244 279 S CA 0.331 58.531 58.200 -0.001 0.000 1.098 279 S CB 0.259 63.458 63.200 -0.001 0.000 0.858 279 S HN 0.776 nan 8.310 nan 0.000 0.502 280 I N 3.309 123.878 120.570 -0.003 0.000 2.093 280 I HA -0.358 3.812 4.170 0.000 0.000 0.239 280 I C 2.643 178.761 176.117 0.001 0.000 1.026 280 I CA 2.505 63.804 61.300 -0.002 0.000 1.295 280 I CB -0.579 37.416 38.000 -0.008 0.000 1.007 280 I HN 1.023 nan 8.210 nan 0.000 0.401 281 E N 0.668 120.868 120.200 -0.000 0.000 2.181 281 E HA -0.387 3.963 4.350 0.000 0.000 0.225 281 E C 1.819 178.421 176.600 0.003 0.000 1.073 281 E CA 2.599 59.000 56.400 0.001 0.000 0.916 281 E CB -0.412 29.288 29.700 0.000 0.000 0.793 281 E HN 0.581 nan 8.360 nan 0.000 0.472 282 S N -0.599 115.103 115.700 0.003 0.000 2.803 282 S HA 0.065 4.535 4.470 0.000 0.000 0.226 282 S C 0.783 175.387 174.600 0.005 0.000 0.962 282 S CA -0.198 58.004 58.200 0.004 0.000 0.968 282 S CB -0.551 62.651 63.200 0.003 0.000 0.786 282 S HN 0.294 nan 8.310 nan 0.000 0.527 283 I N 0.000 120.574 120.570 0.007 0.000 2.984 283 I HA 0.000 4.170 4.170 0.000 0.000 0.288 283 I CA 0.000 61.305 61.300 0.009 0.000 1.566 283 I CB 0.000 38.007 38.000 0.011 0.000 1.214 283 I HN 0.000 nan 8.210 nan 0.000 0.494