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 2pp7_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.602 177.584 0.030 0.000 1.274 4 A CA 0.000 52.064 52.037 0.045 0.000 0.836 4 A CB 0.000 19.038 19.000 0.064 0.000 0.831 5 T N -0.603 113.959 114.554 0.014 0.000 2.788 5 T HA 0.589 4.941 4.350 0.003 0.000 0.287 5 T C 1.522 176.218 174.700 -0.007 0.000 1.007 5 T CA 0.469 62.572 62.100 0.004 0.000 1.005 5 T CB 1.147 70.015 68.868 -0.000 0.000 1.012 5 T HN 2.075 nan 8.240 nan 0.000 0.530 6 A N 1.136 123.948 122.820 -0.012 0.000 1.908 6 A HA 0.126 4.448 4.320 0.003 0.000 0.218 6 A C 2.671 180.233 177.584 -0.037 0.000 1.181 6 A CA 2.030 54.051 52.037 -0.026 0.000 0.627 6 A CB -1.602 17.386 19.000 -0.021 0.000 0.818 6 A HN 1.287 nan 8.150 nan 0.000 0.445 7 A N -0.444 122.359 122.820 -0.028 0.000 1.930 7 A HA -0.140 4.182 4.320 0.003 0.000 0.217 7 A C 1.899 179.461 177.584 -0.037 0.000 1.175 7 A CA 1.604 53.622 52.037 -0.032 0.000 0.627 7 A CB -0.479 18.508 19.000 -0.023 0.000 0.815 7 A HN 0.651 nan 8.150 nan 0.000 0.443 8 E N -0.297 119.886 120.200 -0.028 0.000 2.077 8 E HA -0.143 4.209 4.350 0.003 0.000 0.193 8 E C 1.819 178.392 176.600 -0.046 0.000 0.989 8 E CA 1.264 57.649 56.400 -0.025 0.000 0.800 8 E CB -0.274 29.422 29.700 -0.005 0.000 0.746 8 E HN 0.719 nan 8.360 nan 0.000 0.452 9 I N 1.048 121.576 120.570 -0.069 0.000 2.252 9 I HA -0.233 3.939 4.170 0.003 0.000 0.245 9 I C 2.509 178.519 176.117 -0.179 0.000 1.102 9 I CA 0.945 62.151 61.300 -0.157 0.000 1.385 9 I CB -0.270 37.614 38.000 -0.192 0.000 1.064 9 I HN 0.063 nan 8.210 nan 0.000 0.414 10 A N 0.634 123.379 122.820 -0.124 0.000 2.019 10 A HA -0.078 4.245 4.320 0.003 0.000 0.219 10 A C 2.409 179.938 177.584 -0.092 0.000 1.164 10 A CA 1.724 53.695 52.037 -0.109 0.000 0.644 10 A CB -0.653 18.300 19.000 -0.077 0.000 0.805 10 A HN 0.438 nan 8.150 nan 0.000 0.449 11 A N -0.719 122.057 122.820 -0.075 0.000 2.169 11 A HA 0.387 4.709 4.320 0.003 0.000 0.212 11 A C 0.939 178.488 177.584 -0.058 0.000 1.153 11 A CA -0.201 51.801 52.037 -0.057 0.000 0.756 11 A CB -0.390 18.586 19.000 -0.040 0.000 0.813 11 A HN 0.440 nan 8.150 nan 0.000 0.471 12 L N 1.531 122.709 121.223 -0.074 0.000 2.514 12 L HA 0.138 4.481 4.340 0.003 0.000 0.280 12 L C -1.943 174.889 176.870 -0.064 0.000 1.223 12 L CA -1.518 53.286 54.840 -0.060 0.000 0.864 12 L CB 0.030 42.047 42.059 -0.071 0.000 1.118 12 L HN 0.142 nan 8.230 nan 0.000 0.494 13 P HA 0.162 nan 4.420 nan 0.000 0.269 13 P C -0.954 176.308 177.300 -0.064 0.000 1.209 13 P CA -0.330 62.740 63.100 -0.051 0.000 0.776 13 P CB 0.657 32.333 31.700 -0.040 0.000 0.876 14 R N 1.381 121.837 120.500 -0.073 0.000 2.393 14 R HA 0.436 4.778 4.340 0.003 0.000 0.310 14 R C -0.019 176.224 176.300 -0.094 0.000 0.968 14 R CA -0.380 55.666 56.100 -0.090 0.000 0.867 14 R CB 1.072 31.317 30.300 -0.092 0.000 1.124 14 R HN 0.450 nan 8.270 nan 0.000 0.450 15 Q N 2.537 122.264 119.800 -0.122 0.000 2.292 15 Q HA 0.316 4.658 4.340 0.003 0.000 0.270 15 Q C -1.092 174.781 176.000 -0.211 0.000 1.024 15 Q CA -0.731 54.990 55.803 -0.136 0.000 0.768 15 Q CB 1.386 30.056 28.738 -0.114 0.000 1.250 15 Q HN 0.406 nan 8.270 nan 0.000 0.447 16 K N 2.147 122.436 120.400 -0.186 0.000 2.276 16 K HA 0.426 4.748 4.320 0.003 0.000 0.283 16 K C -0.936 175.511 176.600 -0.256 0.000 1.044 16 K CA -0.377 55.772 56.287 -0.229 0.000 0.944 16 K CB 1.542 33.959 32.500 -0.140 0.000 1.012 16 K HN 0.316 nan 8.250 nan 0.000 0.472 17 V N 3.161 122.838 119.914 -0.395 0.000 2.540 17 V HA 0.161 4.283 4.120 0.003 0.000 0.302 17 V C -0.360 175.626 176.094 -0.180 0.000 1.035 17 V CA -0.930 61.163 62.300 -0.345 0.000 0.873 17 V CB 1.764 33.231 31.823 -0.593 0.000 0.992 17 V HN 0.728 nan 8.190 nan 0.000 0.428 18 E N 4.025 124.183 120.200 -0.069 0.000 2.229 18 E HA 0.442 4.795 4.350 0.003 0.000 0.283 18 E C -0.829 175.826 176.600 0.092 0.000 1.030 18 E CA -0.354 56.062 56.400 0.026 0.000 0.836 18 E CB 1.436 31.156 29.700 0.033 0.000 1.068 18 E HN 0.460 nan 8.360 nan 0.000 0.401 19 L N 2.940 124.254 121.223 0.151 0.000 2.418 19 L HA 0.313 4.655 4.340 0.003 0.000 0.265 19 L C 0.124 177.111 176.870 0.195 0.000 1.143 19 L CA -0.557 54.409 54.840 0.209 0.000 0.809 19 L CB 0.770 42.947 42.059 0.197 0.000 1.124 19 L HN 0.358 nan 8.230 nan 0.000 0.456 20 V N -2.354 117.703 119.914 0.237 0.000 3.046 20 V HA 0.550 4.672 4.120 0.003 0.000 0.316 20 V C -0.807 175.424 176.094 0.227 0.000 1.104 20 V CA -1.085 61.339 62.300 0.206 0.000 1.006 20 V CB 1.976 33.921 31.823 0.204 0.000 1.058 20 V HN 0.524 nan 8.190 nan 0.000 0.440 21 D N 2.381 122.913 120.400 0.220 0.000 2.345 21 D HA 0.433 5.075 4.640 0.003 0.000 0.247 21 D C -2.558 173.909 176.300 0.279 0.000 1.108 21 D CA -1.270 52.863 54.000 0.223 0.000 0.894 21 D CB 1.245 42.156 40.800 0.185 0.000 1.203 21 D HN 0.482 nan 8.370 nan 0.000 0.430 22 P HA 0.062 nan 4.420 nan 0.000 0.269 22 P C -1.836 175.475 177.300 0.019 0.000 1.215 22 P CA -0.862 62.305 63.100 0.111 0.000 0.780 22 P CB 0.182 31.884 31.700 0.002 0.000 0.898 23 P HA 0.041 nan 4.420 nan 0.000 0.249 23 P C -0.257 176.951 177.300 -0.154 0.000 1.229 23 P CA 0.360 63.307 63.100 -0.255 0.000 0.788 23 P CB 0.065 31.504 31.700 -0.435 0.000 1.072 24 F N 0.027 120.078 119.950 0.169 0.000 2.403 24 F HA 0.259 4.788 4.527 0.003 0.000 0.320 24 F C 1.094 176.963 175.800 0.115 0.000 1.176 24 F CA -0.463 57.615 58.000 0.129 0.000 1.206 24 F CB 0.479 39.543 39.000 0.106 0.000 1.235 24 F HN -0.359 nan 8.300 nan 0.000 0.565 25 V N 0.667 120.739 119.914 0.263 0.000 2.709 25 V HA 0.191 4.313 4.120 0.003 0.000 0.308 25 V C -0.156 176.038 176.094 0.167 0.000 1.062 25 V CA -1.093 61.289 62.300 0.136 0.000 0.901 25 V CB 1.551 33.395 31.823 0.035 0.000 1.003 25 V HN 0.810 nan 8.190 nan 0.000 0.425 26 H N 2.984 122.185 119.070 0.218 0.000 2.929 26 H HA 0.447 5.005 4.556 0.003 0.000 0.358 26 H C 0.246 175.760 175.328 0.310 0.000 1.111 26 H CA 0.044 56.227 56.048 0.226 0.000 1.409 26 H CB 0.931 30.827 29.762 0.224 0.000 1.373 26 H HN 0.802 nan 8.280 nan 0.000 0.610 27 A N 3.894 126.944 122.820 0.383 0.000 2.540 27 A HA 0.158 4.480 4.320 0.003 0.000 0.239 27 A C 0.141 177.977 177.584 0.420 0.000 1.061 27 A CA 0.419 52.617 52.037 0.268 0.000 0.758 27 A CB -0.306 18.785 19.000 0.152 0.000 0.991 27 A HN 1.041 nan 8.150 nan 0.000 0.502 28 H N -0.295 118.869 119.070 0.156 0.000 2.948 28 H HA 0.674 5.233 4.556 0.004 0.000 0.315 28 H C -1.170 174.229 175.328 0.119 0.000 1.360 28 H CA -0.208 55.942 56.048 0.172 0.000 1.125 28 H CB 0.865 30.709 29.762 0.137 0.000 1.844 28 H HN 0.608 nan 8.280 nan 0.000 0.529 29 S N -0.415 115.411 115.700 0.210 0.000 2.509 29 S HA 0.179 4.651 4.470 0.003 0.000 0.297 29 S C 0.770 175.515 174.600 0.242 0.000 1.118 29 S CA -0.468 57.787 58.200 0.092 0.000 1.074 29 S CB 1.762 65.000 63.200 0.063 0.000 1.038 29 S HN 0.669 nan 8.310 nan 0.000 0.498 30 Q N 1.865 121.701 119.800 0.059 0.000 2.049 30 Q HA 0.046 4.388 4.340 0.003 0.000 0.198 30 Q C 0.164 176.274 176.000 0.184 0.000 0.971 30 Q CA 1.030 56.879 55.803 0.077 0.000 0.833 30 Q CB -0.033 28.567 28.738 -0.230 0.000 0.896 30 Q HN 0.578 nan 8.270 nan 0.000 0.434 31 V N 1.733 121.664 119.914 0.028 0.000 2.530 31 V HA 0.234 4.356 4.120 0.003 0.000 0.282 31 V C 0.077 176.064 176.094 -0.178 0.000 1.048 31 V CA -0.604 61.676 62.300 -0.033 0.000 0.997 31 V CB 0.903 32.690 31.823 -0.060 0.000 0.987 31 V HN 0.269 nan 8.190 nan 0.000 0.477 32 A N 4.562 127.117 122.820 -0.441 0.000 2.540 32 A HA 0.213 4.535 4.320 0.003 0.000 0.239 32 A C 0.345 177.749 177.584 -0.301 0.000 1.061 32 A CA -0.083 51.514 52.037 -0.732 0.000 0.758 32 A CB -0.109 18.514 19.000 -0.628 0.000 0.991 32 A HN 0.890 nan 8.150 nan 0.000 0.502 33 E N 1.556 121.622 120.200 -0.224 0.000 2.046 33 E HA 0.478 4.830 4.350 0.003 0.000 0.279 33 E C 0.729 177.277 176.600 -0.087 0.000 0.989 33 E CA 0.508 56.842 56.400 -0.110 0.000 0.798 33 E CB 0.794 30.457 29.700 -0.062 0.000 1.086 33 E HN 1.324 nan 8.360 nan 0.000 0.399 34 G N 2.424 111.180 108.800 -0.074 0.000 2.681 34 G HA2 -0.174 3.788 3.960 0.003 0.000 0.220 34 G HA3 -0.174 3.788 3.960 0.003 0.000 0.220 34 G C 0.329 175.198 174.900 -0.053 0.000 1.353 34 G CA -0.763 44.305 45.100 -0.053 0.000 0.872 34 G HN 0.703 nan 8.290 nan 0.000 0.557 35 G N -0.223 108.558 108.800 -0.032 0.000 2.525 35 G HA2 0.692 4.654 3.960 0.003 0.000 0.287 35 G HA3 0.692 4.654 3.960 0.003 0.000 0.287 35 G C -2.202 172.693 174.900 -0.007 0.000 1.350 35 G CA -0.269 44.819 45.100 -0.019 0.000 1.039 35 G HN 0.711 nan 8.290 nan 0.000 0.513 36 P HA 0.170 nan 4.420 nan 0.000 0.265 36 P C -0.489 176.848 177.300 0.060 0.000 1.187 36 P CA 0.492 63.621 63.100 0.048 0.000 0.766 36 P CB 0.518 32.269 31.700 0.085 0.000 0.820 37 K N 0.807 121.251 120.400 0.073 0.000 2.443 37 K HA 0.519 4.842 4.320 0.003 0.000 0.251 37 K C -1.208 175.440 176.600 0.080 0.000 0.972 37 K CA -1.116 55.197 56.287 0.044 0.000 0.833 37 K CB 2.110 34.615 32.500 0.007 0.000 1.317 37 K HN 0.016 nan 8.250 nan 0.000 0.441 38 V N 2.645 122.562 119.914 0.006 0.000 2.334 38 V HA 0.147 4.269 4.120 0.003 0.000 0.267 38 V C -0.323 175.716 176.094 -0.092 0.000 1.040 38 V CA -0.744 61.542 62.300 -0.023 0.000 0.866 38 V CB 1.052 32.806 31.823 -0.115 0.000 1.019 38 V HN 0.415 nan 8.190 nan 0.000 0.468 39 V N 5.565 125.410 119.914 -0.116 0.000 2.406 39 V HA 0.324 4.446 4.120 0.003 0.000 0.272 39 V C 0.248 176.110 176.094 -0.386 0.000 1.043 39 V CA -0.571 61.576 62.300 -0.256 0.000 0.915 39 V CB 1.134 32.838 31.823 -0.199 0.000 0.988 39 V HN 0.889 nan 8.190 nan 0.000 0.466 40 E N 4.758 124.668 120.200 -0.484 0.000 2.156 40 E HA 0.624 4.976 4.350 0.003 0.000 0.279 40 E C -1.338 174.909 176.600 -0.588 0.000 0.965 40 E CA -0.252 55.924 56.400 -0.373 0.000 0.789 40 E CB 1.661 31.233 29.700 -0.213 0.000 1.098 40 E HN 0.536 nan 8.360 nan 0.000 0.397 41 F N 0.448 120.359 119.950 -0.066 0.000 2.593 41 F HA 0.471 5.000 4.527 0.003 0.000 0.320 41 F C 0.226 176.014 175.800 -0.019 0.000 1.060 41 F CA -0.769 57.200 58.000 -0.051 0.000 0.940 41 F CB 2.439 41.409 39.000 -0.049 0.000 1.268 41 F HN 0.166 nan 8.300 nan 0.000 0.475 42 T N 3.068 117.744 114.554 0.203 0.000 2.861 42 T HA 0.650 5.002 4.350 0.003 0.000 0.287 42 T C -0.690 174.091 174.700 0.135 0.000 1.003 42 T CA -0.664 61.516 62.100 0.134 0.000 0.977 42 T CB 1.297 70.215 68.868 0.084 0.000 0.996 42 T HN 0.392 nan 8.240 nan 0.000 0.448 43 M N 2.712 122.387 119.600 0.125 0.000 2.393 43 M HA 0.507 4.989 4.480 0.003 0.000 0.299 43 M C -1.106 175.276 176.300 0.136 0.000 1.103 43 M CA -1.009 54.373 55.300 0.137 0.000 0.910 43 M CB 2.530 35.223 32.600 0.155 0.000 1.659 43 M HN 0.247 nan 8.290 nan 0.000 0.445 44 V N 4.014 123.997 119.914 0.115 0.000 2.427 44 V HA 0.462 4.584 4.120 0.003 0.000 0.286 44 V C -0.053 176.080 176.094 0.064 0.000 1.034 44 V CA -0.631 61.719 62.300 0.083 0.000 0.893 44 V CB 1.716 33.576 31.823 0.062 0.000 0.982 44 V HN 0.691 nan 8.190 nan 0.000 0.452 45 I N 4.298 124.874 120.570 0.010 0.000 2.395 45 I HA 0.313 4.485 4.170 0.003 0.000 0.289 45 I C 0.314 176.369 176.117 -0.103 0.000 1.023 45 I CA 0.072 61.298 61.300 -0.123 0.000 1.350 45 I CB 0.702 38.533 38.000 -0.281 0.000 1.409 45 I HN 0.641 nan 8.210 nan 0.000 0.507 46 E N 6.082 126.211 120.200 -0.119 0.000 2.176 46 E HA 0.346 4.698 4.350 0.003 0.000 0.267 46 E C -1.117 175.424 176.600 -0.099 0.000 0.893 46 E CA -0.678 55.678 56.400 -0.072 0.000 0.761 46 E CB 1.760 31.441 29.700 -0.032 0.000 1.133 46 E HN 0.498 nan 8.360 nan 0.000 0.409 47 E N 3.550 123.719 120.200 -0.052 0.000 2.146 47 E HA 0.252 4.604 4.350 0.003 0.000 0.282 47 E C -0.666 175.932 176.600 -0.003 0.000 0.989 47 E CA -0.429 55.954 56.400 -0.028 0.000 0.799 47 E CB 0.959 30.678 29.700 0.032 0.000 1.088 47 E HN 0.353 nan 8.360 nan 0.000 0.397 48 K N 1.541 121.928 120.400 -0.022 0.000 2.587 48 K HA 0.381 4.703 4.320 0.003 0.000 0.276 48 K C -1.120 175.416 176.600 -0.107 0.000 0.956 48 K CA -1.069 55.196 56.287 -0.038 0.000 0.857 48 K CB 1.416 33.892 32.500 -0.039 0.000 1.431 48 K HN 0.049 nan 8.250 nan 0.000 0.420 49 K N 2.482 122.781 120.400 -0.169 0.000 2.368 49 K HA 0.284 4.606 4.320 0.003 0.000 0.282 49 K C 0.026 176.510 176.600 -0.194 0.000 1.035 49 K CA -0.319 55.796 56.287 -0.286 0.000 0.973 49 K CB 0.320 32.629 32.500 -0.318 0.000 0.957 49 K HN 0.591 nan 8.250 nan 0.000 0.474 50 I N -0.981 119.457 120.570 -0.219 0.000 2.740 50 I HA 0.458 4.630 4.170 0.003 0.000 0.303 50 I C -0.595 175.389 176.117 -0.222 0.000 1.044 50 I CA -1.318 59.873 61.300 -0.182 0.000 1.064 50 I CB 1.858 39.766 38.000 -0.153 0.000 1.249 50 I HN 0.082 nan 8.210 nan 0.000 0.433 51 V N 5.398 125.208 119.914 -0.174 0.000 2.439 51 V HA 0.286 4.408 4.120 0.003 0.000 0.282 51 V C 0.894 176.871 176.094 -0.194 0.000 1.039 51 V CA -0.315 61.876 62.300 -0.182 0.000 0.913 51 V CB 1.398 33.149 31.823 -0.120 0.000 0.983 51 V HN 0.839 nan 8.190 nan 0.000 0.460 52 I N 0.235 120.644 120.570 -0.268 0.000 4.139 52 I HA 0.454 4.626 4.170 0.003 0.000 0.335 52 I C 0.174 176.200 176.117 -0.151 0.000 1.327 52 I CA -0.091 61.053 61.300 -0.259 0.000 1.112 52 I CB 0.617 38.321 38.000 -0.494 0.000 1.058 52 I HN 0.663 nan 8.210 nan 0.000 0.396 53 D N -0.174 120.155 120.400 -0.118 0.000 2.752 53 D HA 0.121 4.763 4.640 0.003 0.000 0.313 53 D C -0.070 176.216 176.300 -0.023 0.000 1.225 53 D CA -0.198 53.787 54.000 -0.024 0.000 0.976 53 D CB 0.334 41.178 40.800 0.072 0.000 1.443 53 D HN 0.030 nan 8.370 nan 0.000 0.515 54 D N -1.107 119.293 120.400 0.001 0.000 2.349 54 D HA 0.149 4.792 4.640 0.003 0.000 0.224 54 D C 1.072 177.378 176.300 0.010 0.000 1.029 54 D CA 0.431 54.432 54.000 0.001 0.000 0.879 54 D CB -0.253 40.550 40.800 0.005 0.000 0.906 54 D HN 0.430 nan 8.370 nan 0.000 0.528 55 A N -0.228 122.606 122.820 0.024 0.000 2.387 55 A HA 0.599 4.921 4.320 0.003 0.000 0.234 55 A C 1.791 179.389 177.584 0.023 0.000 1.253 55 A CA 0.164 52.226 52.037 0.041 0.000 0.894 55 A CB -0.440 18.618 19.000 0.098 0.000 0.963 55 A HN 0.464 nan 8.150 nan 0.000 0.508 56 G N -0.396 108.396 108.800 -0.014 0.000 2.153 56 G HA2 -0.244 3.718 3.960 0.003 0.000 0.252 56 G HA3 -0.244 3.718 3.960 0.003 0.000 0.252 56 G C 0.332 175.193 174.900 -0.065 0.000 0.994 56 G CA 0.436 45.513 45.100 -0.038 0.000 0.698 56 G HN 0.612 nan 8.290 nan 0.000 0.521 57 T N 1.347 115.843 114.554 -0.097 0.000 2.867 57 T HA 0.387 4.739 4.350 0.003 0.000 0.297 57 T C 0.457 175.002 174.700 -0.259 0.000 0.989 57 T CA 0.564 62.550 62.100 -0.190 0.000 1.159 57 T CB 0.994 69.616 68.868 -0.409 0.000 0.928 57 T HN 0.494 nan 8.240 nan 0.000 0.538 58 E N 1.600 121.675 120.200 -0.209 0.000 2.214 58 E HA 0.587 4.939 4.350 0.003 0.000 0.274 58 E C -0.860 175.570 176.600 -0.283 0.000 0.977 58 E CA -0.884 55.374 56.400 -0.237 0.000 0.827 58 E CB 1.824 31.424 29.700 -0.167 0.000 1.130 58 E HN 0.242 nan 8.360 nan 0.000 0.394 59 V N 2.370 122.063 119.914 -0.368 0.000 2.656 59 V HA 0.108 4.230 4.120 0.003 0.000 0.307 59 V C -0.459 175.470 176.094 -0.275 0.000 1.051 59 V CA -0.814 61.275 62.300 -0.352 0.000 0.893 59 V CB 1.739 33.131 31.823 -0.719 0.000 0.999 59 V HN 0.698 nan 8.190 nan 0.000 0.426 60 H N 3.771 122.777 119.070 -0.107 0.000 3.205 60 H HA 0.340 4.898 4.556 0.003 0.000 0.262 60 H C 0.532 175.776 175.328 -0.140 0.000 1.333 60 H CA 0.184 56.180 56.048 -0.087 0.000 1.499 60 H CB 0.734 30.479 29.762 -0.028 0.000 1.609 60 H HN 0.784 nan 8.280 nan 0.000 0.498 61 A N 4.289 127.056 122.820 -0.089 0.000 2.407 61 A HA 0.343 4.665 4.320 0.003 0.000 0.248 61 A C 0.475 177.990 177.584 -0.114 0.000 1.082 61 A CA -0.206 51.783 52.037 -0.079 0.000 0.785 61 A CB 0.348 19.311 19.000 -0.063 0.000 1.020 61 A HN 0.720 nan 8.150 nan 0.000 0.489 62 M N 2.247 121.748 119.600 -0.165 0.000 2.018 62 M HA 0.477 4.959 4.480 0.003 0.000 0.311 62 M C -0.294 175.836 176.300 -0.284 0.000 0.928 62 M CA 0.026 55.168 55.300 -0.263 0.000 0.911 62 M CB 1.738 34.133 32.600 -0.341 0.000 1.447 62 M HN 0.722 nan 8.290 nan 0.000 0.407 63 A N 3.273 125.936 122.820 -0.261 0.000 2.310 63 A HA 0.755 5.077 4.320 0.003 0.000 0.304 63 A C -0.885 176.616 177.584 -0.139 0.000 1.231 63 A CA -0.541 51.409 52.037 -0.145 0.000 0.799 63 A CB 0.398 19.372 19.000 -0.044 0.000 1.162 63 A HN 0.674 nan 8.150 nan 0.000 0.486 64 F N 2.298 122.251 119.950 0.006 0.000 2.590 64 F HA 0.087 4.616 4.527 0.003 0.000 0.389 64 F C 1.464 177.298 175.800 0.058 0.000 1.049 64 F CA 1.425 59.451 58.000 0.044 0.000 1.199 64 F CB 0.079 39.170 39.000 0.152 0.000 1.058 64 F HN 0.836 nan 8.300 nan 0.000 0.556 65 N N 1.936 120.773 118.700 0.229 0.000 2.753 65 N HA -0.224 4.518 4.740 0.003 0.000 0.251 65 N C 0.994 176.571 175.510 0.113 0.000 1.097 65 N CA 1.448 54.594 53.050 0.161 0.000 0.786 65 N CB -1.111 37.484 38.487 0.181 0.000 1.137 65 N HN 1.122 nan 8.380 nan 0.000 0.566 66 G N -2.703 106.144 108.800 0.078 0.000 2.179 66 G HA2 -0.289 3.673 3.960 0.003 0.000 0.260 66 G HA3 -0.289 3.673 3.960 0.003 0.000 0.260 66 G C 0.122 175.054 174.900 0.053 0.000 0.977 66 G CA 1.364 46.492 45.100 0.046 0.000 0.641 66 G HN 1.359 nan 8.290 nan 0.000 0.533 67 T N -2.443 112.163 114.554 0.087 0.000 2.908 67 T HA 0.724 5.076 4.350 0.003 0.000 0.290 67 T C -0.596 174.156 174.700 0.086 0.000 1.034 67 T CA -0.511 61.639 62.100 0.083 0.000 1.010 67 T CB 2.981 71.910 68.868 0.102 0.000 1.068 67 T HN 0.825 nan 8.240 nan 0.000 0.481 68 V N 4.014 123.963 119.914 0.059 0.000 2.350 68 V HA 0.467 4.589 4.120 0.003 0.000 0.285 68 V C -2.086 174.006 176.094 -0.005 0.000 1.014 68 V CA -1.845 60.483 62.300 0.046 0.000 0.831 68 V CB 1.238 33.109 31.823 0.081 0.000 1.000 68 V HN 0.835 nan 8.190 nan 0.000 0.433 69 P HA 0.241 nan 4.420 nan 0.000 0.277 69 P C 0.369 177.740 177.300 0.119 0.000 1.271 69 P CA -0.010 63.093 63.100 0.005 0.000 0.795 69 P CB 0.952 32.610 31.700 -0.070 0.000 1.101 70 G N 0.653 109.564 108.800 0.186 0.000 2.664 70 G HA2 0.287 4.249 3.960 0.003 0.000 0.242 70 G HA3 0.287 4.249 3.960 0.003 0.000 0.242 70 G C -2.289 172.795 174.900 0.305 0.000 1.225 70 G CA -0.864 44.418 45.100 0.303 0.000 0.849 70 G HN 0.412 nan 8.290 nan 0.000 0.581 71 P HA 0.126 nan 4.420 nan 0.000 0.272 71 P C -0.379 177.032 177.300 0.185 0.000 1.230 71 P CA -0.591 62.664 63.100 0.257 0.000 0.788 71 P CB 1.096 32.916 31.700 0.199 0.000 0.949 72 L N 2.471 123.742 121.223 0.080 0.000 2.319 72 L HA 0.266 4.608 4.340 0.003 0.000 0.280 72 L C 0.217 177.045 176.870 -0.070 0.000 1.099 72 L CA 0.214 54.961 54.840 -0.156 0.000 0.828 72 L CB -0.194 41.683 42.059 -0.304 0.000 1.150 72 L HN 0.287 nan 8.230 nan 0.000 0.442 73 M N 5.013 124.525 119.600 -0.146 0.000 2.238 73 M HA 0.465 4.947 4.480 0.003 0.000 0.350 73 M C -0.996 175.266 176.300 -0.063 0.000 1.138 73 M CA -0.637 54.489 55.300 -0.291 0.000 1.040 73 M CB 1.751 33.825 32.600 -0.876 0.000 1.639 73 M HN 0.268 nan 8.290 nan 0.000 0.451 74 V N 4.401 124.454 119.914 0.231 0.000 2.487 74 V HA 0.730 4.852 4.120 0.003 0.000 0.298 74 V C -0.256 175.956 176.094 0.196 0.000 1.028 74 V CA -0.691 61.618 62.300 0.014 0.000 0.860 74 V CB 1.675 33.248 31.823 -0.415 0.000 0.991 74 V HN 0.762 nan 8.190 nan 0.000 0.427 75 V N 1.912 121.848 119.914 0.037 0.000 3.156 75 V HA 0.742 4.864 4.120 0.003 0.000 0.310 75 V C -1.063 174.947 176.094 -0.140 0.000 1.234 75 V CA -0.877 61.453 62.300 0.051 0.000 1.065 75 V CB 2.286 34.145 31.823 0.060 0.000 1.088 75 V HN 0.828 nan 8.190 nan 0.000 0.451 76 H N -0.289 118.811 119.070 0.049 0.000 2.616 76 H HA 0.561 5.119 4.556 0.003 0.000 0.353 76 H C -0.180 175.154 175.328 0.010 0.000 1.170 76 H CA -0.282 55.791 56.048 0.043 0.000 1.212 76 H CB 1.306 31.089 29.762 0.036 0.000 1.653 76 H HN 0.906 nan 8.280 nan 0.000 0.537 77 Q N 1.306 121.194 119.800 0.146 0.000 2.283 77 Q HA -0.122 4.220 4.340 0.003 0.000 0.301 77 Q C -0.322 175.687 176.000 0.014 0.000 1.063 77 Q CA 0.654 56.499 55.803 0.069 0.000 0.952 77 Q CB 0.164 28.956 28.738 0.091 0.000 1.166 77 Q HN 0.735 nan 8.270 nan 0.000 0.381 78 D N 1.506 121.861 120.400 -0.076 0.000 3.028 78 D HA -0.178 4.464 4.640 0.003 0.000 0.207 78 D C -0.751 175.419 176.300 -0.216 0.000 1.100 78 D CA 1.198 55.100 54.000 -0.163 0.000 0.995 78 D CB -0.605 40.146 40.800 -0.081 0.000 1.108 78 D HN 0.599 nan 8.370 nan 0.000 0.421 79 D N -0.737 119.577 120.400 -0.143 0.000 2.371 79 D HA 0.223 4.865 4.640 0.003 0.000 0.242 79 D C 0.462 176.543 176.300 -0.366 0.000 1.218 79 D CA 0.296 54.229 54.000 -0.112 0.000 0.945 79 D CB 0.246 41.037 40.800 -0.016 0.000 1.137 79 D HN 0.050 nan 8.370 nan 0.000 0.464 80 Y N -0.145 120.047 120.300 -0.180 0.000 2.387 80 Y HA 0.414 4.966 4.550 0.003 0.000 0.336 80 Y C 0.188 175.857 175.900 -0.385 0.000 1.067 80 Y CA -0.829 57.089 58.100 -0.303 0.000 1.114 80 Y CB 1.260 39.589 38.460 -0.219 0.000 1.208 80 Y HN 0.106 nan 8.280 nan 0.000 0.458 81 L N 3.187 124.061 121.223 -0.583 0.000 2.287 81 L HA 0.493 4.835 4.340 0.003 0.000 0.287 81 L C -0.666 175.971 176.870 -0.387 0.000 1.022 81 L CA -0.420 54.110 54.840 -0.516 0.000 0.814 81 L CB 1.059 42.599 42.059 -0.866 0.000 1.217 81 L HN 0.741 nan 8.230 nan 0.000 0.420 82 E N 5.174 125.293 120.200 -0.136 0.000 2.207 82 E HA 0.292 4.644 4.350 0.003 0.000 0.250 82 E C -1.615 175.005 176.600 0.033 0.000 0.890 82 E CA -0.766 55.597 56.400 -0.062 0.000 0.749 82 E CB 1.458 31.115 29.700 -0.072 0.000 1.193 82 E HN 0.515 nan 8.360 nan 0.000 0.423 83 L N 3.959 125.233 121.223 0.085 0.000 2.282 83 L HA 0.459 4.801 4.340 0.003 0.000 0.288 83 L C -0.721 176.221 176.870 0.121 0.000 1.033 83 L CA 0.002 54.935 54.840 0.155 0.000 0.807 83 L CB 1.781 43.977 42.059 0.228 0.000 1.209 83 L HN 0.350 nan 8.230 nan 0.000 0.423 84 T N 6.537 121.155 114.554 0.106 0.000 2.728 84 T HA 0.454 4.806 4.350 0.003 0.000 0.296 84 T C -0.570 174.194 174.700 0.106 0.000 0.940 84 T CA -0.064 62.090 62.100 0.089 0.000 1.013 84 T CB 0.485 69.391 68.868 0.063 0.000 0.912 84 T HN 0.452 nan 8.240 nan 0.000 0.484 85 L N 5.567 126.857 121.223 0.113 0.000 2.313 85 L HA 0.668 5.010 4.340 0.003 0.000 0.283 85 L C -1.080 175.858 176.870 0.113 0.000 1.013 85 L CA -0.535 54.384 54.840 0.132 0.000 0.816 85 L CB 0.843 42.998 42.059 0.161 0.000 1.236 85 L HN 0.600 nan 8.230 nan 0.000 0.419 86 I N 4.519 125.153 120.570 0.107 0.000 2.436 86 I HA 0.392 4.564 4.170 0.003 0.000 0.289 86 I C -0.605 175.561 176.117 0.081 0.000 1.010 86 I CA -0.568 60.783 61.300 0.085 0.000 1.098 86 I CB 1.821 39.863 38.000 0.070 0.000 1.266 86 I HN 0.539 nan 8.210 nan 0.000 0.434 87 N N 8.049 126.799 118.700 0.084 0.000 2.626 87 N HA 0.435 5.177 4.740 0.003 0.000 0.242 87 N C -2.762 172.794 175.510 0.076 0.000 1.005 87 N CA -2.167 50.939 53.050 0.093 0.000 0.905 87 N CB 1.284 39.856 38.487 0.142 0.000 1.128 87 N HN 0.120 nan 8.380 nan 0.000 0.512 88 P HA 0.052 nan 4.420 nan 0.000 0.269 88 P C 0.439 177.771 177.300 0.052 0.000 1.215 88 P CA 0.060 63.190 63.100 0.050 0.000 0.780 88 P CB 0.527 32.251 31.700 0.040 0.000 0.898 89 E N 0.006 120.231 120.200 0.043 0.000 2.418 89 E HA -0.127 4.225 4.350 0.003 0.000 0.197 89 E C 0.825 177.449 176.600 0.040 0.000 1.026 89 E CA 1.112 57.536 56.400 0.041 0.000 0.862 89 E CB -0.819 28.900 29.700 0.033 0.000 0.799 89 E HN 0.454 nan 8.360 nan 0.000 0.518 90 T N -1.575 113.003 114.554 0.040 0.000 3.055 90 T HA -0.020 4.332 4.350 0.003 0.000 0.265 90 T C 0.839 175.568 174.700 0.048 0.000 1.111 90 T CA -0.030 62.093 62.100 0.039 0.000 1.118 90 T CB -0.244 68.644 68.868 0.034 0.000 0.909 90 T HN -0.037 nan 8.240 nan 0.000 0.501 91 N N 2.149 120.884 118.700 0.059 0.000 2.399 91 N HA 0.216 4.958 4.740 0.003 0.000 0.250 91 N C 1.503 177.056 175.510 0.072 0.000 1.272 91 N CA 0.648 53.746 53.050 0.080 0.000 0.928 91 N CB 1.361 39.920 38.487 0.121 0.000 1.158 91 N HN 0.505 nan 8.380 nan 0.000 0.463 92 T N -2.532 112.067 114.554 0.075 0.000 3.000 92 T HA 0.289 4.641 4.350 0.003 0.000 0.248 92 T C 0.783 175.502 174.700 0.032 0.000 1.034 92 T CA 0.181 62.311 62.100 0.051 0.000 1.060 92 T CB 0.028 68.927 68.868 0.052 0.000 0.983 92 T HN 0.228 nan 8.240 nan 0.000 0.482 93 L N 1.747 122.976 121.223 0.009 0.000 2.334 93 L HA 0.584 4.926 4.340 0.003 0.000 0.272 93 L C 0.286 177.000 176.870 -0.260 0.000 1.020 93 L CA -1.337 53.439 54.840 -0.107 0.000 0.812 93 L CB 1.761 43.719 42.059 -0.168 0.000 1.264 93 L HN 0.169 nan 8.230 nan 0.000 0.439 94 M N 2.245 121.716 119.600 -0.216 0.000 2.233 94 M HA 0.268 4.750 4.480 0.003 0.000 0.350 94 M C -0.979 175.066 176.300 -0.424 0.000 1.176 94 M CA 0.431 55.613 55.300 -0.197 0.000 1.150 94 M CB 0.257 32.805 32.600 -0.087 0.000 1.530 94 M HN 0.548 nan 8.290 nan 0.000 0.459 95 H N 2.647 121.735 119.070 0.031 0.000 2.949 95 H HA 0.594 5.152 4.556 0.004 0.000 0.356 95 H C -0.915 174.421 175.328 0.014 0.000 1.212 95 H CA -0.669 55.379 56.048 -0.000 0.000 1.136 95 H CB 1.880 31.646 29.762 0.006 0.000 1.869 95 H HN 0.793 nan 8.280 nan 0.000 0.556 96 N N 0.332 119.138 118.700 0.176 0.000 3.439 96 N HA 0.386 5.128 4.740 0.003 0.000 0.313 96 N C -1.470 174.167 175.510 0.211 0.000 1.598 96 N CA -0.702 52.438 53.050 0.151 0.000 0.830 96 N CB 1.863 40.396 38.487 0.076 0.000 1.849 96 N HN 0.621 nan 8.380 nan 0.000 0.598 97 I N -0.628 120.011 120.570 0.117 0.000 2.644 97 I HA 0.387 4.559 4.170 0.003 0.000 0.291 97 I C -1.850 174.187 176.117 -0.133 0.000 1.180 97 I CA -0.542 60.756 61.300 -0.003 0.000 1.040 97 I CB 1.787 39.678 38.000 -0.183 0.000 1.255 97 I HN 0.390 nan 8.210 nan 0.000 0.422 98 D N 7.732 127.966 120.400 -0.276 0.000 2.425 98 D HA 0.319 4.961 4.640 0.003 0.000 0.240 98 D C -1.157 174.929 176.300 -0.357 0.000 1.080 98 D CA 0.055 53.896 54.000 -0.266 0.000 0.836 98 D CB 1.625 42.229 40.800 -0.326 0.000 1.125 98 D HN 0.204 nan 8.370 nan 0.000 0.525 99 F N 1.235 121.043 119.950 -0.235 0.000 2.404 99 F HA 0.173 4.702 4.527 0.003 0.000 0.358 99 F C 2.014 177.713 175.800 -0.169 0.000 1.120 99 F CA -0.455 57.388 58.000 -0.262 0.000 1.144 99 F CB 0.900 39.532 39.000 -0.612 0.000 1.133 99 F HN 0.434 nan 8.300 nan 0.000 0.495 100 H N 2.005 121.085 119.070 0.017 0.000 2.518 100 H HA -0.122 4.436 4.556 0.003 0.000 0.289 100 H C 1.925 177.184 175.328 -0.115 0.000 1.051 100 H CA 0.578 56.656 56.048 0.051 0.000 1.280 100 H CB 0.424 30.326 29.762 0.233 0.000 1.380 100 H HN 0.768 nan 8.280 nan 0.000 0.566 101 A N 1.106 123.737 122.820 -0.315 0.000 2.119 101 A HA 0.208 4.531 4.320 0.003 0.000 0.217 101 A C 1.450 178.641 177.584 -0.655 0.000 1.153 101 A CA 0.623 52.033 52.037 -1.045 0.000 0.692 101 A CB -0.082 18.378 19.000 -0.901 0.000 0.799 101 A HN 0.329 nan 8.150 nan 0.000 0.458 102 A N -0.903 121.502 122.820 -0.692 0.000 2.264 102 A HA 0.619 4.941 4.320 0.003 0.000 0.304 102 A C -0.032 177.380 177.584 -0.287 0.000 1.100 102 A CA -0.154 51.458 52.037 -0.709 0.000 0.839 102 A CB 0.463 18.736 19.000 -1.213 0.000 1.121 102 A HN 0.167 nan 8.150 nan 0.000 0.496 103 T N 0.499 114.958 114.554 -0.159 0.000 2.815 103 T HA 0.680 5.032 4.350 0.003 0.000 0.289 103 T C 0.001 174.677 174.700 -0.040 0.000 1.000 103 T CA 0.496 62.552 62.100 -0.073 0.000 0.958 103 T CB 0.945 69.793 68.868 -0.035 0.000 0.944 103 T HN 2.183 nan 8.240 nan 0.000 0.442 104 G N 1.835 110.615 108.800 -0.034 0.000 2.539 104 G HA2 0.426 4.388 3.960 0.003 0.000 0.686 104 G HA3 0.426 4.388 3.960 0.003 0.000 0.686 104 G C 0.149 175.043 174.900 -0.010 0.000 1.258 104 G CA -0.283 44.810 45.100 -0.011 0.000 0.846 104 G HN 1.766 nan 8.290 nan 0.000 0.647 105 A N -0.225 122.597 122.820 0.003 0.000 2.640 105 A HA 0.093 4.415 4.320 0.003 0.000 0.300 105 A C 1.487 179.074 177.584 0.006 0.000 1.499 105 A CA 1.650 53.693 52.037 0.010 0.000 0.759 105 A CB -1.865 17.147 19.000 0.020 0.000 1.048 105 A HN 2.561 nan 8.150 nan 0.000 0.450 106 L N -3.861 117.363 121.223 0.001 0.000 3.717 106 L HA -0.272 4.070 4.340 0.003 0.000 0.414 106 L C 1.599 178.463 176.870 -0.010 0.000 1.228 106 L CA 0.792 55.634 54.840 0.003 0.000 0.918 106 L CB -1.969 40.100 42.059 0.016 0.000 1.865 106 L HN 2.383 nan 8.230 nan 0.000 0.922 107 G N -1.847 106.934 108.800 -0.031 0.000 2.159 107 G HA2 0.041 4.003 3.960 0.003 0.000 0.256 107 G HA3 0.041 4.003 3.960 0.003 0.000 0.256 107 G C 1.109 175.987 174.900 -0.037 0.000 0.977 107 G CA 0.637 45.702 45.100 -0.059 0.000 0.652 107 G HN 1.810 nan 8.290 nan 0.000 0.531 108 G N -1.746 107.053 108.800 -0.001 0.000 2.253 108 G HA2 0.139 4.101 3.960 0.003 0.000 0.209 108 G HA3 0.139 4.101 3.960 0.003 0.000 0.209 108 G C 1.932 176.861 174.900 0.049 0.000 0.997 108 G CA 1.067 46.199 45.100 0.054 0.000 0.640 108 G HN 1.822 nan 8.290 nan 0.000 0.496 109 G N 0.905 109.717 108.800 0.019 0.000 2.442 109 G HA2 0.193 4.155 3.960 0.003 0.000 0.219 109 G HA3 0.193 4.155 3.960 0.003 0.000 0.219 109 G C 1.751 176.670 174.900 0.031 0.000 1.141 109 G CA 1.859 46.972 45.100 0.021 0.000 0.763 109 G HN 1.476 nan 8.290 nan 0.000 0.554 110 G N 0.264 109.081 108.800 0.028 0.000 2.509 110 G HA2 0.025 3.987 3.960 0.003 0.000 0.218 110 G HA3 0.025 3.987 3.960 0.003 0.000 0.218 110 G C 1.476 176.396 174.900 0.033 0.000 1.124 110 G CA 0.356 45.473 45.100 0.027 0.000 0.776 110 G HN 0.451 nan 8.290 nan 0.000 0.547 111 L N 0.625 121.874 121.223 0.043 0.000 2.693 111 L HA 0.200 4.542 4.340 0.003 0.000 0.235 111 L C 1.673 178.579 176.870 0.060 0.000 1.127 111 L CA 0.834 55.704 54.840 0.050 0.000 0.914 111 L CB 0.537 42.630 42.059 0.057 0.000 1.193 111 L HN 0.257 nan 8.230 nan 0.000 0.502 112 T N -5.157 109.436 114.554 0.065 0.000 3.231 112 T HA 0.196 4.548 4.350 0.003 0.000 0.292 112 T C 0.327 175.074 174.700 0.077 0.000 1.001 112 T CA -0.420 61.728 62.100 0.081 0.000 0.920 112 T CB -0.023 68.908 68.868 0.105 0.000 1.140 112 T HN 0.063 nan 8.240 nan 0.000 0.525 113 E N 2.754 122.988 120.200 0.056 0.000 2.081 113 E HA 0.289 4.641 4.350 0.003 0.000 0.270 113 E C -0.008 176.621 176.600 0.049 0.000 1.180 113 E CA -0.176 56.251 56.400 0.044 0.000 0.926 113 E CB 0.192 29.906 29.700 0.023 0.000 1.035 113 E HN 0.707 nan 8.360 nan 0.000 0.418 114 I N 0.667 121.277 120.570 0.066 0.000 2.389 114 I HA 0.372 4.544 4.170 0.003 0.000 0.288 114 I C -0.310 175.844 176.117 0.061 0.000 0.999 114 I CA -1.009 60.332 61.300 0.069 0.000 1.129 114 I CB 1.276 39.331 38.000 0.091 0.000 1.288 114 I HN 0.143 nan 8.210 nan 0.000 0.444 115 N N 6.339 125.064 118.700 0.042 0.000 2.424 115 N HA 0.313 5.055 4.740 0.003 0.000 0.257 115 N C -2.572 172.969 175.510 0.052 0.000 1.250 115 N CA -1.029 52.041 53.050 0.032 0.000 0.946 115 N CB 0.247 38.747 38.487 0.021 0.000 1.175 115 N HN 0.457 nan 8.380 nan 0.000 0.477 116 P HA 0.009 nan 4.420 nan 0.000 0.262 116 P C 0.570 177.899 177.300 0.048 0.000 1.182 116 P CA 1.011 64.148 63.100 0.061 0.000 0.761 116 P CB 0.375 32.106 31.700 0.052 0.000 0.795 117 G N 1.498 110.328 108.800 0.050 0.000 2.175 117 G HA2 -0.202 3.760 3.960 0.003 0.000 0.244 117 G HA3 -0.202 3.760 3.960 0.003 0.000 0.244 117 G C -0.081 174.844 174.900 0.042 0.000 0.982 117 G CA -0.300 44.825 45.100 0.041 0.000 0.641 117 G HN 0.547 nan 8.290 nan 0.000 0.527 118 E N -0.053 120.177 120.200 0.050 0.000 2.263 118 E HA 0.629 4.981 4.350 0.003 0.000 0.264 118 E C 0.049 176.685 176.600 0.060 0.000 0.923 118 E CA -0.813 55.617 56.400 0.050 0.000 0.802 118 E CB 1.618 31.347 29.700 0.048 0.000 1.228 118 E HN 0.487 nan 8.360 nan 0.000 0.417 119 K N -0.308 120.126 120.400 0.055 0.000 2.433 119 K HA 0.729 5.051 4.320 0.003 0.000 0.252 119 K C -0.942 175.695 176.600 0.062 0.000 1.015 119 K CA -0.720 55.605 56.287 0.063 0.000 0.860 119 K CB 2.400 34.933 32.500 0.056 0.000 1.359 119 K HN 0.391 nan 8.250 nan 0.000 0.452 120 T N 0.301 114.898 114.554 0.071 0.000 2.853 120 T HA 0.544 4.896 4.350 0.003 0.000 0.311 120 T C -1.712 173.032 174.700 0.074 0.000 1.307 120 T CA -0.829 61.312 62.100 0.069 0.000 1.019 120 T CB 0.972 69.886 68.868 0.078 0.000 1.264 120 T HN 0.573 nan 8.240 nan 0.000 0.497 121 I N 3.606 124.215 120.570 0.065 0.000 2.447 121 I HA 0.533 4.705 4.170 0.003 0.000 0.287 121 I C -1.143 175.018 176.117 0.073 0.000 1.023 121 I CA -0.949 60.390 61.300 0.065 0.000 1.083 121 I CB 1.875 39.898 38.000 0.038 0.000 1.245 121 I HN 0.406 nan 8.210 nan 0.000 0.434 122 L N 7.293 128.576 121.223 0.101 0.000 2.322 122 L HA 0.606 4.948 4.340 0.003 0.000 0.281 122 L C -0.576 176.353 176.870 0.100 0.000 1.014 122 L CA -0.182 54.731 54.840 0.121 0.000 0.815 122 L CB 1.521 43.695 42.059 0.191 0.000 1.247 122 L HN 0.588 nan 8.230 nan 0.000 0.421 123 R N 4.482 125.034 120.500 0.087 0.000 2.562 123 R HA 0.691 5.033 4.340 0.003 0.000 0.298 123 R C -1.765 174.620 176.300 0.142 0.000 0.961 123 R CA -0.575 55.552 56.100 0.044 0.000 0.881 123 R CB 1.270 31.577 30.300 0.010 0.000 1.159 123 R HN 0.675 nan 8.270 nan 0.000 0.450 124 F N 0.590 120.519 119.950 -0.036 0.000 2.613 124 F HA 0.490 5.019 4.527 0.003 0.000 0.310 124 F C -1.293 174.457 175.800 -0.083 0.000 1.085 124 F CA -1.244 56.723 58.000 -0.056 0.000 0.945 124 F CB 1.294 40.195 39.000 -0.164 0.000 1.298 124 F HN 0.293 nan 8.300 nan 0.000 0.455 125 K N 2.236 122.617 120.400 -0.032 0.000 2.258 125 K HA 0.683 5.005 4.320 0.003 0.000 0.284 125 K C -0.436 176.036 176.600 -0.213 0.000 1.051 125 K CA -0.521 55.488 56.287 -0.463 0.000 0.923 125 K CB 1.243 33.462 32.500 -0.468 0.000 1.046 125 K HN 0.941 nan 8.250 nan 0.000 0.474 126 A N 3.936 126.551 122.820 -0.341 0.000 2.922 126 A HA 0.082 4.404 4.320 0.003 0.000 0.298 126 A C 1.010 178.529 177.584 -0.110 0.000 1.588 126 A CA -0.357 51.596 52.037 -0.140 0.000 1.288 126 A CB -0.591 18.305 19.000 -0.174 0.000 1.130 126 A HN 0.930 nan 8.150 nan 0.000 0.557 127 T N -1.227 113.281 114.554 -0.077 0.000 3.055 127 T HA 0.093 4.445 4.350 0.003 0.000 0.265 127 T C 0.620 175.325 174.700 0.009 0.000 1.111 127 T CA 0.856 62.926 62.100 -0.050 0.000 1.118 127 T CB -0.203 68.644 68.868 -0.036 0.000 0.909 127 T HN 0.531 nan 8.240 nan 0.000 0.501 128 K N 2.218 122.641 120.400 0.038 0.000 2.378 128 K HA 0.484 4.806 4.320 0.003 0.000 0.252 128 K C -3.113 173.638 176.600 0.252 0.000 0.931 128 K CA -2.495 53.878 56.287 0.142 0.000 0.794 128 K CB 2.375 34.992 32.500 0.194 0.000 1.181 128 K HN 0.022 nan 8.250 nan 0.000 0.425 129 P HA 0.323 nan 4.420 nan 0.000 0.285 129 P C -0.316 177.023 177.300 0.065 0.000 1.259 129 P CA -0.046 63.211 63.100 0.261 0.000 0.794 129 P CB 1.523 33.395 31.700 0.286 0.000 0.940 130 G N 0.951 109.665 108.800 -0.144 0.000 2.337 130 G HA2 0.340 4.302 3.960 0.003 0.000 0.298 130 G HA3 0.340 4.302 3.960 0.003 0.000 0.298 130 G C -1.155 173.363 174.900 -0.637 0.000 1.335 130 G CA -0.430 44.022 45.100 -1.080 0.000 0.875 130 G HN 0.482 nan 8.290 nan 0.000 0.579 131 V N -1.964 117.479 119.914 -0.785 0.000 2.481 131 V HA 0.920 5.042 4.120 0.003 0.000 0.286 131 V C -0.537 175.296 176.094 -0.434 0.000 1.042 131 V CA -0.898 61.207 62.300 -0.326 0.000 0.928 131 V CB 0.869 32.570 31.823 -0.205 0.000 0.986 131 V HN 0.733 nan 8.190 nan 0.000 0.462 132 F N 1.593 121.507 119.950 -0.061 0.000 2.578 132 F HA 0.629 5.158 4.527 0.003 0.000 0.311 132 F C 0.098 175.884 175.800 -0.023 0.000 1.094 132 F CA -1.013 56.993 58.000 0.010 0.000 0.923 132 F CB 2.238 41.284 39.000 0.076 0.000 1.230 132 F HN 0.417 nan 8.300 nan 0.000 0.450 133 V N 2.775 122.755 119.914 0.110 0.000 2.843 133 V HA 0.068 4.190 4.120 0.003 0.000 0.305 133 V C -0.694 175.279 176.094 -0.201 0.000 1.065 133 V CA -0.045 62.164 62.300 -0.151 0.000 1.116 133 V CB 0.544 32.199 31.823 -0.280 0.000 0.968 133 V HN 0.641 nan 8.190 nan 0.000 0.487 134 Y N 2.692 122.829 120.300 -0.271 0.000 2.536 134 Y HA 0.876 5.428 4.550 0.003 0.000 0.347 134 Y C -0.538 175.189 175.900 -0.287 0.000 1.000 134 Y CA -1.441 56.381 58.100 -0.464 0.000 1.051 134 Y CB 1.491 39.473 38.460 -0.797 0.000 1.259 134 Y HN 0.854 nan 8.280 nan 0.000 0.468 135 H N -0.199 118.827 119.070 -0.072 0.000 3.042 135 H HA 0.492 5.050 4.556 0.003 0.000 0.346 135 H C -1.437 174.041 175.328 0.250 0.000 1.294 135 H CA -1.508 54.612 56.048 0.120 0.000 1.141 135 H CB 0.740 30.517 29.762 0.025 0.000 1.872 135 H HN 1.143 nan 8.280 nan 0.000 0.541 136 C N 1.822 121.450 119.300 0.546 0.000 2.657 136 C HA 0.750 5.212 4.460 0.003 0.000 0.404 136 C C 0.726 175.911 174.990 0.325 0.000 1.291 136 C CA 0.731 59.969 59.018 0.367 0.000 2.218 136 C CB -0.962 26.939 27.740 0.268 0.000 2.687 136 C HN 1.041 nan 8.230 nan 0.000 0.634 137 A N 5.928 128.839 122.820 0.151 0.000 3.200 137 A HA 0.498 4.820 4.320 0.003 0.000 0.274 137 A C -2.960 174.636 177.584 0.021 0.000 1.220 137 A CA -0.627 51.496 52.037 0.144 0.000 0.904 137 A CB 0.189 19.311 19.000 0.203 0.000 1.415 137 A HN 0.698 nan 8.150 nan 0.000 0.630 138 P HA 0.363 nan 4.420 nan 0.000 0.276 138 P C -2.676 174.609 177.300 -0.025 0.000 1.243 138 P CA -1.019 62.010 63.100 -0.119 0.000 0.768 138 P CB 0.214 31.731 31.700 -0.305 0.000 0.856 139 P HA -0.005 nan 4.420 nan 0.000 0.262 139 P C 1.139 178.458 177.300 0.032 0.000 1.182 139 P CA 1.442 64.557 63.100 0.025 0.000 0.761 139 P CB 0.032 31.742 31.700 0.018 0.000 0.795 140 G N 2.801 111.634 108.800 0.054 0.000 2.205 140 G HA2 -0.307 3.655 3.960 0.003 0.000 0.261 140 G HA3 -0.307 3.655 3.960 0.003 0.000 0.261 140 G C 0.436 175.408 174.900 0.119 0.000 0.980 140 G CA 0.291 45.429 45.100 0.063 0.000 0.632 140 G HN 0.531 nan 8.290 nan 0.000 0.533 141 M N 0.405 120.102 119.600 0.162 0.000 3.262 141 M HA 0.268 4.750 4.480 0.003 0.000 0.450 141 M C 1.631 178.140 176.300 0.349 0.000 1.524 141 M CA -0.202 55.300 55.300 0.338 0.000 0.770 141 M CB 1.184 34.052 32.600 0.446 0.000 1.459 141 M HN 0.020 nan 8.290 nan 0.000 0.517 142 V N 1.767 121.810 119.914 0.216 0.000 2.237 142 V HA -0.132 3.990 4.120 0.003 0.000 0.245 142 V C -0.497 175.723 176.094 0.211 0.000 1.046 142 V CA 2.009 64.423 62.300 0.190 0.000 1.007 142 V CB -1.559 30.355 31.823 0.152 0.000 0.638 142 V HN 0.339 nan 8.190 nan 0.000 0.445 143 P HA -0.196 nan 4.420 nan 0.000 0.218 143 P C 1.437 178.857 177.300 0.200 0.000 1.149 143 P CA 1.618 64.788 63.100 0.116 0.000 0.817 143 P CB -0.175 31.551 31.700 0.044 0.000 0.785 144 W N 1.325 122.679 121.300 0.089 0.000 2.358 144 W HA -0.170 4.493 4.660 0.004 0.000 0.303 144 W C 2.483 179.083 176.519 0.136 0.000 1.208 144 W CA 1.636 59.031 57.345 0.084 0.000 1.274 144 W CB -1.278 28.275 29.460 0.154 0.000 1.138 144 W HN 0.078 nan 8.180 nan 0.000 0.515 145 H N -1.214 117.869 119.070 0.021 0.000 2.353 145 H HA -0.151 4.407 4.556 0.003 0.000 0.300 145 H C 2.196 177.483 175.328 -0.069 0.000 1.090 145 H CA 2.117 58.087 56.048 -0.131 0.000 1.327 145 H CB -0.539 29.233 29.762 0.017 0.000 1.383 145 H HN 0.019 nan 8.280 nan 0.000 0.508 146 V N 1.275 121.267 119.914 0.128 0.000 2.295 146 V HA -0.199 3.923 4.120 0.003 0.000 0.246 146 V C 2.749 178.847 176.094 0.007 0.000 1.049 146 V CA 1.723 64.052 62.300 0.047 0.000 1.024 146 V CB -0.532 31.262 31.823 -0.048 0.000 0.648 146 V HN 0.396 nan 8.190 nan 0.000 0.447 147 V N -2.687 117.251 119.914 0.040 0.000 3.510 147 V HA 0.074 4.196 4.120 0.003 0.000 0.270 147 V C 1.670 177.857 176.094 0.154 0.000 1.201 147 V CA 1.507 63.866 62.300 0.098 0.000 1.166 147 V CB -0.161 31.806 31.823 0.239 0.000 0.825 147 V HN 0.427 nan 8.190 nan 0.000 0.484 148 S N 0.829 116.545 115.700 0.026 0.000 2.605 148 S HA 0.471 4.943 4.470 0.003 0.000 0.217 148 S C 1.550 176.205 174.600 0.091 0.000 0.958 148 S CA 0.686 58.901 58.200 0.025 0.000 0.919 148 S CB 0.225 63.220 63.200 -0.341 0.000 0.780 148 S HN 1.345 nan 8.310 nan 0.000 0.507 149 G N 1.494 110.321 108.800 0.046 0.000 2.159 149 G HA2 -0.239 3.724 3.960 0.003 0.000 0.227 149 G HA3 -0.239 3.724 3.960 0.003 0.000 0.227 149 G C 0.174 175.077 174.900 0.005 0.000 0.986 149 G CA -0.040 45.071 45.100 0.018 0.000 0.651 149 G HN 0.476 nan 8.290 nan 0.000 0.523 150 M N 1.664 121.259 119.600 -0.008 0.000 3.586 150 M HA 0.421 4.903 4.480 0.003 0.000 0.225 150 M C 0.246 176.715 176.300 0.282 0.000 1.428 150 M CA 0.088 55.386 55.300 -0.003 0.000 1.613 150 M CB -0.607 31.901 32.600 -0.154 0.000 1.063 150 M HN 0.569 nan 8.290 nan 0.000 0.593 151 N N -0.028 118.833 118.700 0.269 0.000 2.710 151 N HA 0.852 5.594 4.740 0.003 0.000 0.257 151 N C -0.860 174.538 175.510 -0.187 0.000 1.327 151 N CA -0.877 52.228 53.050 0.091 0.000 0.861 151 N CB 1.344 39.837 38.487 0.010 0.000 1.532 151 N HN 0.183 nan 8.380 nan 0.000 0.499 152 G N -0.704 107.601 108.800 -0.825 0.000 2.772 152 G HA2 0.904 4.866 3.960 0.003 0.000 0.284 152 G HA3 0.904 4.866 3.960 0.003 0.000 0.284 152 G C -1.748 172.592 174.900 -0.934 0.000 1.217 152 G CA -0.321 44.245 45.100 -0.891 0.000 0.831 152 G HN 1.076 nan 8.290 nan 0.000 0.523 153 A N -0.956 121.407 122.820 -0.762 0.000 2.609 153 A HA 0.806 5.128 4.320 0.003 0.000 0.291 153 A C -1.005 176.536 177.584 -0.071 0.000 1.096 153 A CA -0.204 51.608 52.037 -0.377 0.000 0.684 153 A CB 1.240 19.972 19.000 -0.447 0.000 1.282 153 A HN 1.864 nan 8.150 nan 0.000 0.412 154 I N -1.622 119.003 120.570 0.093 0.000 3.002 154 I HA 0.866 5.038 4.170 0.003 0.000 0.310 154 I C -0.687 175.459 176.117 0.049 0.000 1.087 154 I CA -1.168 60.181 61.300 0.081 0.000 1.017 154 I CB 2.221 40.343 38.000 0.203 0.000 1.226 154 I HN 0.789 nan 8.210 nan 0.000 0.443 155 M N 4.598 124.196 119.600 -0.003 0.000 2.253 155 M HA 0.560 5.042 4.480 0.003 0.000 0.314 155 M C -1.895 174.443 176.300 0.064 0.000 1.019 155 M CA -0.685 54.634 55.300 0.032 0.000 0.932 155 M CB 1.860 34.429 32.600 -0.051 0.000 1.606 155 M HN 0.538 nan 8.290 nan 0.000 0.430 156 V N 6.785 126.801 119.914 0.170 0.000 2.277 156 V HA 0.334 4.456 4.120 0.003 0.000 0.269 156 V C -0.041 176.165 176.094 0.188 0.000 1.036 156 V CA -0.582 61.799 62.300 0.135 0.000 0.821 156 V CB 0.780 32.719 31.823 0.193 0.000 1.052 156 V HN 0.835 nan 8.190 nan 0.000 0.462 157 L N 6.979 128.199 121.223 -0.005 0.000 2.439 157 L HA 0.320 4.662 4.340 0.003 0.000 0.269 157 L C -2.054 174.875 176.870 0.098 0.000 1.179 157 L CA -1.502 53.325 54.840 -0.021 0.000 0.828 157 L CB 0.923 42.819 42.059 -0.273 0.000 1.106 157 L HN 0.363 nan 8.230 nan 0.000 0.467 158 P HA 0.074 nan 4.420 nan 0.000 0.269 158 P C -0.002 177.424 177.300 0.209 0.000 1.209 158 P CA -0.156 63.026 63.100 0.137 0.000 0.776 158 P CB 0.489 32.239 31.700 0.083 0.000 0.876 159 R N 1.574 122.175 120.500 0.168 0.000 2.159 159 R HA -0.128 4.215 4.340 0.003 0.000 0.237 159 R C 0.813 177.147 176.300 0.057 0.000 1.131 159 R CA 1.164 57.328 56.100 0.107 0.000 0.982 159 R CB -0.196 30.124 30.300 0.033 0.000 0.868 159 R HN 0.536 nan 8.270 nan 0.000 0.453 160 E N 0.298 120.551 120.200 0.088 0.000 2.419 160 E HA 0.152 4.504 4.350 0.003 0.000 0.190 160 E C 0.750 177.403 176.600 0.089 0.000 1.040 160 E CA 0.282 56.744 56.400 0.102 0.000 0.900 160 E CB 0.340 30.131 29.700 0.152 0.000 1.054 160 E HN 0.422 nan 8.360 nan 0.000 0.462 161 G N 0.887 109.709 108.800 0.036 0.000 2.741 161 G HA2 -0.282 3.680 3.960 0.003 0.000 0.222 161 G HA3 -0.282 3.680 3.960 0.003 0.000 0.222 161 G C -0.274 174.483 174.900 -0.239 0.000 1.364 161 G CA -0.538 44.498 45.100 -0.106 0.000 0.866 161 G HN 0.193 nan 8.290 nan 0.000 0.555 162 L N 0.444 121.434 121.223 -0.388 0.000 2.418 162 L HA 0.651 4.993 4.340 0.003 0.000 0.265 162 L C 0.671 177.215 176.870 -0.543 0.000 1.143 162 L CA -0.466 54.104 54.840 -0.450 0.000 0.809 162 L CB 1.050 42.835 42.059 -0.457 0.000 1.124 162 L HN 0.705 nan 8.230 nan 0.000 0.456 163 H N -1.284 117.730 119.070 -0.093 0.000 2.928 163 H HA 0.285 4.843 4.556 0.004 0.000 0.371 163 H C -0.877 174.426 175.328 -0.041 0.000 1.186 163 H CA -0.940 55.059 56.048 -0.083 0.000 1.134 163 H CB 1.404 31.138 29.762 -0.046 0.000 1.824 163 H HN 0.628 nan 8.280 nan 0.000 0.554 164 D N -0.102 120.263 120.400 -0.058 0.000 2.440 164 D HA 0.096 4.738 4.640 0.003 0.000 0.269 164 D C 1.563 177.888 176.300 0.042 0.000 1.249 164 D CA -0.243 53.685 54.000 -0.120 0.000 1.055 164 D CB 0.016 40.691 40.800 -0.209 0.000 1.104 164 D HN 0.668 nan 8.370 nan 0.000 0.561 165 G N -1.280 107.546 108.800 0.043 0.000 2.559 165 G HA2 -0.199 3.763 3.960 0.003 0.000 0.216 165 G HA3 -0.199 3.763 3.960 0.003 0.000 0.216 165 G C 0.950 175.871 174.900 0.036 0.000 1.126 165 G CA 0.305 45.434 45.100 0.048 0.000 0.778 165 G HN 0.472 nan 8.290 nan 0.000 0.543 166 K N -0.564 119.854 120.400 0.029 0.000 2.414 166 K HA 0.371 4.693 4.320 0.003 0.000 0.204 166 K C 1.412 178.016 176.600 0.007 0.000 1.026 166 K CA 0.314 56.611 56.287 0.016 0.000 1.108 166 K CB 0.858 33.368 32.500 0.016 0.000 0.855 166 K HN 0.171 nan 8.250 nan 0.000 0.517 167 G N 1.508 110.316 108.800 0.014 0.000 2.179 167 G HA2 -0.256 3.706 3.960 0.003 0.000 0.260 167 G HA3 -0.256 3.706 3.960 0.003 0.000 0.260 167 G C -0.170 174.778 174.900 0.081 0.000 0.977 167 G CA -0.051 45.034 45.100 -0.024 0.000 0.641 167 G HN 0.079 nan 8.290 nan 0.000 0.533 168 K N 1.000 121.444 120.400 0.073 0.000 2.350 168 K HA 0.626 4.948 4.320 0.003 0.000 0.279 168 K C 0.805 177.437 176.600 0.054 0.000 1.027 168 K CA 0.362 56.684 56.287 0.059 0.000 0.969 168 K CB 0.999 33.492 32.500 -0.012 0.000 0.954 168 K HN 0.748 nan 8.250 nan 0.000 0.474 169 A N 3.889 126.712 122.820 0.006 0.000 2.462 169 A HA 0.291 4.613 4.320 0.003 0.000 0.243 169 A C -0.143 177.241 177.584 -0.334 0.000 1.076 169 A CA -0.202 51.656 52.037 -0.298 0.000 0.773 169 A CB -0.064 18.790 19.000 -0.243 0.000 1.010 169 A HN 0.639 nan 8.150 nan 0.000 0.493 170 L N 2.717 123.666 121.223 -0.456 0.000 2.342 170 L HA 0.393 4.735 4.340 0.003 0.000 0.276 170 L C -0.407 176.333 176.870 -0.217 0.000 0.997 170 L CA -0.191 54.339 54.840 -0.516 0.000 0.838 170 L CB 1.999 43.500 42.059 -0.930 0.000 1.224 170 L HN 0.704 nan 8.230 nan 0.000 0.416 171 T N 1.845 116.404 114.554 0.009 0.000 2.791 171 T HA 0.426 4.778 4.350 0.003 0.000 0.288 171 T C -0.521 174.310 174.700 0.220 0.000 0.999 171 T CA -0.471 61.626 62.100 -0.005 0.000 0.952 171 T CB 0.480 69.291 68.868 -0.095 0.000 0.938 171 T HN 0.284 nan 8.240 nan 0.000 0.444 172 Y N 0.726 121.171 120.300 0.241 0.000 2.301 172 Y HA 0.494 5.046 4.550 0.003 0.000 0.328 172 Y C 0.792 176.684 175.900 -0.014 0.000 1.242 172 Y CA -1.102 57.021 58.100 0.038 0.000 1.323 172 Y CB 0.542 38.973 38.460 -0.048 0.000 1.266 172 Y HN 0.410 nan 8.280 nan 0.000 0.527 173 D N 0.671 121.147 120.400 0.127 0.000 2.271 173 D HA -0.002 4.640 4.640 0.003 0.000 0.206 173 D C 0.072 176.436 176.300 0.106 0.000 0.967 173 D CA 1.027 55.068 54.000 0.068 0.000 0.867 173 D CB 0.316 41.139 40.800 0.038 0.000 0.960 173 D HN 0.740 nan 8.370 nan 0.000 0.509 174 K N -0.268 120.223 120.400 0.152 0.000 2.555 174 K HA 0.570 4.892 4.320 0.003 0.000 0.279 174 K C -1.514 175.046 176.600 -0.066 0.000 0.986 174 K CA -0.845 55.468 56.287 0.045 0.000 0.880 174 K CB 2.326 34.771 32.500 -0.092 0.000 1.474 174 K HN -0.069 nan 8.250 nan 0.000 0.433 175 I N 1.087 121.514 120.570 -0.237 0.000 2.619 175 I HA 0.495 4.667 4.170 0.003 0.000 0.292 175 I C -1.948 173.946 176.117 -0.372 0.000 1.100 175 I CA -0.812 60.289 61.300 -0.330 0.000 1.043 175 I CB 1.655 39.428 38.000 -0.377 0.000 1.239 175 I HN 0.714 nan 8.210 nan 0.000 0.420 176 Y N 5.927 126.191 120.300 -0.060 0.000 2.536 176 Y HA 0.454 5.006 4.550 0.003 0.000 0.347 176 Y C -1.155 174.727 175.900 -0.031 0.000 1.000 176 Y CA -0.530 57.515 58.100 -0.093 0.000 1.051 176 Y CB 1.826 40.186 38.460 -0.166 0.000 1.259 176 Y HN 0.437 nan 8.280 nan 0.000 0.468 177 Y N 2.155 122.449 120.300 -0.010 0.000 2.345 177 Y HA 0.653 5.205 4.550 0.003 0.000 0.331 177 Y C -1.514 174.282 175.900 -0.173 0.000 0.959 177 Y CA -1.832 56.218 58.100 -0.083 0.000 1.204 177 Y CB 0.765 39.185 38.460 -0.067 0.000 1.135 177 Y HN 0.343 nan 8.280 nan 0.000 0.477 178 V N 6.559 126.177 119.914 -0.492 0.000 2.318 178 V HA 0.534 4.656 4.120 0.003 0.000 0.271 178 V C 0.570 176.078 176.094 -0.975 0.000 1.030 178 V CA -0.381 61.445 62.300 -0.790 0.000 0.844 178 V CB 0.972 32.295 31.823 -0.834 0.000 1.015 178 V HN 0.988 nan 8.190 nan 0.000 0.460 179 G N 3.575 111.787 108.800 -0.979 0.000 2.322 179 G HA2 0.522 4.484 3.960 0.003 0.000 0.309 179 G HA3 0.522 4.484 3.960 0.003 0.000 0.309 179 G C -0.512 174.212 174.900 -0.294 0.000 1.121 179 G CA -0.320 44.409 45.100 -0.618 0.000 0.886 179 G HN 0.702 nan 8.290 nan 0.000 0.447 180 E N 1.363 121.481 120.200 -0.137 0.000 2.175 180 E HA 0.405 4.757 4.350 0.003 0.000 0.278 180 E C -0.779 175.784 176.600 -0.061 0.000 0.969 180 E CA -0.679 55.770 56.400 0.083 0.000 0.796 180 E CB 1.239 31.139 29.700 0.333 0.000 1.104 180 E HN 0.344 nan 8.360 nan 0.000 0.395 181 Q N 3.722 123.418 119.800 -0.174 0.000 2.325 181 Q HA 0.188 4.530 4.340 0.003 0.000 0.270 181 Q C -1.698 174.023 176.000 -0.466 0.000 1.020 181 Q CA -0.836 54.729 55.803 -0.398 0.000 0.785 181 Q CB 1.244 29.574 28.738 -0.680 0.000 1.259 181 Q HN 0.542 nan 8.270 nan 0.000 0.452 182 D N 3.318 123.504 120.400 -0.358 0.000 2.277 182 D HA 0.251 4.893 4.640 0.003 0.000 0.249 182 D C -0.772 175.273 176.300 -0.424 0.000 1.134 182 D CA -0.056 53.743 54.000 -0.335 0.000 0.863 182 D CB 0.392 41.104 40.800 -0.148 0.000 1.143 182 D HN 0.209 nan 8.370 nan 0.000 0.458 183 F N 1.000 120.768 119.950 -0.303 0.000 2.538 183 F HA 0.375 4.904 4.527 0.003 0.000 0.325 183 F C -0.438 175.094 175.800 -0.446 0.000 1.066 183 F CA -1.127 56.747 58.000 -0.211 0.000 0.946 183 F CB 1.578 40.472 39.000 -0.176 0.000 1.199 183 F HN 0.197 nan 8.300 nan 0.000 0.473 184 Y N 1.493 121.963 120.300 0.283 0.000 2.705 184 Y HA 0.475 5.027 4.550 0.003 0.000 0.355 184 Y C -0.675 175.338 175.900 0.189 0.000 1.039 184 Y CA -0.923 57.298 58.100 0.201 0.000 1.233 184 Y CB 1.016 39.560 38.460 0.140 0.000 1.103 184 Y HN 0.134 nan 8.280 nan 0.000 0.624 185 V N 4.367 124.453 119.914 0.286 0.000 2.406 185 V HA 0.334 4.456 4.120 0.003 0.000 0.272 185 V C -2.154 174.174 176.094 0.390 0.000 1.043 185 V CA -2.305 60.154 62.300 0.264 0.000 0.915 185 V CB 1.114 32.967 31.823 0.050 0.000 0.988 185 V HN 0.375 nan 8.190 nan 0.000 0.466 186 P HA 0.281 nan 4.420 nan 0.000 0.269 186 P C -0.484 176.979 177.300 0.272 0.000 1.215 186 P CA -0.092 63.182 63.100 0.291 0.000 0.780 186 P CB 0.584 32.479 31.700 0.325 0.000 0.898 187 R N 1.219 121.796 120.500 0.128 0.000 2.740 187 R HA 0.375 4.717 4.340 0.003 0.000 0.282 187 R C -0.083 176.217 176.300 -0.000 0.000 0.969 187 R CA -0.838 55.256 56.100 -0.010 0.000 0.918 187 R CB 1.076 31.288 30.300 -0.147 0.000 1.175 187 R HN 0.494 nan 8.270 nan 0.000 0.464 188 D N -0.051 120.330 120.400 -0.032 0.000 2.433 188 D HA -0.063 4.579 4.640 0.003 0.000 0.255 188 D C 0.605 176.884 176.300 -0.035 0.000 1.226 188 D CA -0.495 53.491 54.000 -0.025 0.000 1.015 188 D CB 0.502 41.282 40.800 -0.033 0.000 1.091 188 D HN 0.660 nan 8.370 nan 0.000 0.527 189 E N -0.913 119.272 120.200 -0.025 0.000 2.478 189 E HA -0.143 4.209 4.350 0.003 0.000 0.198 189 E C 0.460 177.038 176.600 -0.036 0.000 1.046 189 E CA 0.373 56.758 56.400 -0.026 0.000 0.870 189 E CB -0.443 29.247 29.700 -0.016 0.000 0.818 189 E HN 0.272 nan 8.360 nan 0.000 0.527 190 N N 0.629 119.302 118.700 -0.044 0.000 2.398 190 N HA 0.041 4.783 4.740 0.003 0.000 0.188 190 N C 0.998 176.463 175.510 -0.075 0.000 1.122 190 N CA 0.881 53.901 53.050 -0.050 0.000 0.866 190 N CB 1.101 39.562 38.487 -0.042 0.000 0.970 190 N HN 0.458 nan 8.380 nan 0.000 0.462 191 G N 0.607 109.347 108.800 -0.101 0.000 2.157 191 G HA2 -0.279 3.683 3.960 0.003 0.000 0.248 191 G HA3 -0.279 3.683 3.960 0.003 0.000 0.248 191 G C 0.066 174.811 174.900 -0.259 0.000 0.979 191 G CA 0.050 45.050 45.100 -0.167 0.000 0.650 191 G HN 0.209 nan 8.290 nan 0.000 0.529 192 K N 0.246 120.537 120.400 -0.180 0.000 2.205 192 K HA 0.579 4.901 4.320 0.003 0.000 0.279 192 K C 0.253 176.757 176.600 -0.161 0.000 1.027 192 K CA -0.561 55.631 56.287 -0.158 0.000 0.932 192 K CB 0.193 32.656 32.500 -0.061 0.000 1.032 192 K HN 0.275 nan 8.250 nan 0.000 0.466 193 Y N 1.916 122.227 120.300 0.019 0.000 2.511 193 Y HA 0.004 4.556 4.550 0.003 0.000 0.332 193 Y C 0.903 176.801 175.900 -0.004 0.000 1.177 193 Y CA 0.295 58.415 58.100 0.033 0.000 1.422 193 Y CB 0.573 39.063 38.460 0.051 0.000 1.271 193 Y HN 0.269 nan 8.280 nan 0.000 0.550 194 K N 3.658 124.152 120.400 0.157 0.000 2.154 194 K HA 0.355 4.677 4.320 0.003 0.000 0.264 194 K C -0.630 175.911 176.600 -0.099 0.000 1.008 194 K CA -0.775 55.482 56.287 -0.050 0.000 0.937 194 K CB 0.865 33.280 32.500 -0.141 0.000 1.002 194 K HN 0.520 nan 8.250 nan 0.000 0.469 195 K N 1.746 121.975 120.400 -0.285 0.000 2.259 195 K HA 0.397 4.719 4.320 0.003 0.000 0.249 195 K C -1.246 175.096 176.600 -0.430 0.000 0.942 195 K CA -0.763 55.415 56.287 -0.181 0.000 0.816 195 K CB 1.369 33.829 32.500 -0.067 0.000 1.155 195 K HN 0.384 nan 8.250 nan 0.000 0.428 196 Y N 0.067 120.470 120.300 0.172 0.000 2.545 196 Y HA 0.154 4.706 4.550 0.003 0.000 0.348 196 Y C 1.045 177.080 175.900 0.225 0.000 1.002 196 Y CA -0.819 57.377 58.100 0.161 0.000 1.039 196 Y CB 1.911 40.432 38.460 0.102 0.000 1.271 196 Y HN 0.635 nan 8.280 nan 0.000 0.467 197 E N 1.504 121.858 120.200 0.256 0.000 2.072 197 E HA 0.101 4.454 4.350 0.003 0.000 0.190 197 E C 0.041 176.748 176.600 0.178 0.000 0.982 197 E CA 1.048 57.560 56.400 0.186 0.000 0.803 197 E CB 0.215 29.981 29.700 0.109 0.000 0.755 197 E HN 0.534 nan 8.360 nan 0.000 0.453 198 A N 0.358 123.189 122.820 0.018 0.000 2.498 198 A HA 0.374 4.696 4.320 0.003 0.000 0.298 198 A C -2.155 175.162 177.584 -0.446 0.000 1.075 198 A CA -1.444 50.519 52.037 -0.124 0.000 0.714 198 A CB 1.078 20.070 19.000 -0.013 0.000 1.299 198 A HN -0.195 nan 8.150 nan 0.000 0.407 199 P HA -0.143 nan 4.420 nan 0.000 0.215 199 P C 1.594 178.941 177.300 0.079 0.000 1.153 199 P CA 2.228 65.153 63.100 -0.291 0.000 0.853 199 P CB -0.048 31.635 31.700 -0.029 0.000 0.788 200 G N 0.311 109.181 108.800 0.116 0.000 2.450 200 G HA2 -0.239 3.723 3.960 0.003 0.000 0.220 200 G HA3 -0.239 3.723 3.960 0.003 0.000 0.220 200 G C 1.175 176.043 174.900 -0.054 0.000 1.130 200 G CA 0.763 45.900 45.100 0.062 0.000 0.760 200 G HN 0.176 nan 8.290 nan 0.000 0.557 201 D N 0.920 121.282 120.400 -0.064 0.000 2.221 201 D HA -0.037 4.605 4.640 0.003 0.000 0.204 201 D C 2.569 178.728 176.300 -0.235 0.000 0.982 201 D CA 1.147 55.123 54.000 -0.040 0.000 0.857 201 D CB -0.175 40.689 40.800 0.107 0.000 0.934 201 D HN 0.378 nan 8.370 nan 0.000 0.475 202 A N -0.622 121.893 122.820 -0.508 0.000 2.218 202 A HA -0.032 4.290 4.320 0.003 0.000 0.209 202 A C 1.813 179.147 177.584 -0.417 0.000 1.168 202 A CA -0.053 51.403 52.037 -0.969 0.000 0.804 202 A CB -0.491 17.938 19.000 -0.952 0.000 0.834 202 A HN 0.213 nan 8.150 nan 0.000 0.482 203 Y N 1.143 121.182 120.300 -0.436 0.000 2.053 203 Y HA -0.286 4.266 4.550 0.003 0.000 0.277 203 Y C 2.264 177.906 175.900 -0.430 0.000 1.159 203 Y CA 2.563 60.266 58.100 -0.661 0.000 1.125 203 Y CB -0.149 37.768 38.460 -0.905 0.000 0.969 203 Y HN 0.460 nan 8.280 nan 0.000 0.492 204 E N -0.430 119.699 120.200 -0.119 0.000 2.077 204 E HA -0.216 4.136 4.350 0.003 0.000 0.193 204 E C 1.804 178.323 176.600 -0.136 0.000 0.989 204 E CA 1.286 57.628 56.400 -0.097 0.000 0.800 204 E CB -0.168 29.529 29.700 -0.004 0.000 0.746 204 E HN 0.550 nan 8.360 nan 0.000 0.452 205 D N -0.061 120.282 120.400 -0.095 0.000 2.144 205 D HA -0.102 4.540 4.640 0.003 0.000 0.199 205 D C 1.924 178.200 176.300 -0.040 0.000 0.984 205 D CA 1.169 55.159 54.000 -0.017 0.000 0.834 205 D CB -0.336 40.527 40.800 0.104 0.000 0.955 205 D HN 0.094 nan 8.370 nan 0.000 0.465 206 T N 0.388 114.866 114.554 -0.127 0.000 2.737 206 T HA -0.068 4.284 4.350 0.003 0.000 0.265 206 T C 2.267 176.884 174.700 -0.139 0.000 1.038 206 T CA 0.581 62.641 62.100 -0.067 0.000 1.144 206 T CB -0.287 68.569 68.868 -0.020 0.000 0.866 206 T HN -0.034 nan 8.240 nan 0.000 0.434 207 V N 1.749 121.462 119.914 -0.336 0.000 2.392 207 V HA -0.200 3.922 4.120 0.003 0.000 0.249 207 V C 2.497 178.493 176.094 -0.164 0.000 1.059 207 V CA 1.652 63.761 62.300 -0.318 0.000 1.051 207 V CB -0.561 30.990 31.823 -0.453 0.000 0.658 207 V HN 0.456 nan 8.190 nan 0.000 0.455 208 K N -0.041 120.295 120.400 -0.107 0.000 2.063 208 K HA -0.175 4.147 4.320 0.003 0.000 0.208 208 K C 2.023 178.620 176.600 -0.005 0.000 1.048 208 K CA 1.801 58.063 56.287 -0.042 0.000 0.928 208 K CB -0.168 32.324 32.500 -0.013 0.000 0.713 208 K HN 0.363 nan 8.250 nan 0.000 0.442 209 V N 1.353 121.287 119.914 0.032 0.000 2.358 209 V HA -0.265 3.858 4.120 0.003 0.000 0.246 209 V C 2.360 178.506 176.094 0.087 0.000 1.047 209 V CA 1.909 64.282 62.300 0.122 0.000 1.035 209 V CB -0.409 31.551 31.823 0.228 0.000 0.658 209 V HN 0.379 nan 8.190 nan 0.000 0.452 210 M N -0.499 119.034 119.600 -0.111 0.000 2.149 210 M HA -0.210 4.272 4.480 0.003 0.000 0.261 210 M C 2.351 178.508 176.300 -0.239 0.000 1.064 210 M CA 1.901 56.924 55.300 -0.463 0.000 1.102 210 M CB -0.466 31.853 32.600 -0.468 0.000 1.369 210 M HN 0.186 nan 8.290 nan 0.000 0.408 211 R N -0.378 120.052 120.500 -0.117 0.000 2.235 211 R HA -0.064 4.278 4.340 0.003 0.000 0.213 211 R C 2.201 178.493 176.300 -0.014 0.000 1.059 211 R CA 1.630 57.692 56.100 -0.063 0.000 0.997 211 R CB -0.610 29.660 30.300 -0.049 0.000 0.884 211 R HN 0.525 nan 8.270 nan 0.000 0.462 212 T N -1.176 113.390 114.554 0.021 0.000 3.051 212 T HA -0.009 4.343 4.350 0.003 0.000 0.269 212 T C 1.142 175.891 174.700 0.081 0.000 1.127 212 T CA 0.466 62.599 62.100 0.057 0.000 1.107 212 T CB -0.257 68.663 68.868 0.086 0.000 0.898 212 T HN 0.305 nan 8.240 nan 0.000 0.517 213 L N 0.135 121.411 121.223 0.088 0.000 4.179 213 L HA -0.144 4.198 4.340 0.003 0.000 0.418 213 L C -0.416 176.587 176.870 0.222 0.000 1.168 213 L CA 0.660 55.581 54.840 0.135 0.000 0.972 213 L CB -2.842 39.263 42.059 0.076 0.000 2.005 213 L HN 0.387 nan 8.230 nan 0.000 0.935 214 T N 0.560 115.278 114.554 0.273 0.000 2.912 214 T HA 0.441 4.793 4.350 0.003 0.000 0.326 214 T C -2.198 172.593 174.700 0.150 0.000 1.080 214 T CA -1.090 61.117 62.100 0.178 0.000 1.000 214 T CB 1.786 70.717 68.868 0.105 0.000 1.008 214 T HN -0.055 nan 8.240 nan 0.000 0.473 215 P HA 0.125 nan 4.420 nan 0.000 0.271 215 P C 1.177 178.364 177.300 -0.188 0.000 1.218 215 P CA -0.231 62.552 63.100 -0.529 0.000 0.780 215 P CB 0.689 32.050 31.700 -0.565 0.000 0.901 216 T N -1.061 113.434 114.554 -0.099 0.000 2.985 216 T HA -0.033 4.319 4.350 0.003 0.000 0.266 216 T C 0.258 174.864 174.700 -0.158 0.000 1.076 216 T CA 1.028 63.152 62.100 0.039 0.000 1.135 216 T CB -0.564 68.498 68.868 0.323 0.000 0.890 216 T HN 0.502 nan 8.240 nan 0.000 0.480 217 H N -0.856 118.148 119.070 -0.110 0.000 2.894 217 H HA 0.706 5.264 4.556 0.003 0.000 0.367 217 H C -1.483 173.757 175.328 -0.148 0.000 1.144 217 H CA -0.869 55.125 56.048 -0.091 0.000 1.180 217 H CB 2.263 32.017 29.762 -0.013 0.000 1.758 217 H HN 0.026 nan 8.280 nan 0.000 0.541 218 V N 3.347 123.214 119.914 -0.078 0.000 2.482 218 V HA 0.538 4.660 4.120 0.003 0.000 0.295 218 V C -0.577 175.361 176.094 -0.260 0.000 1.026 218 V CA -0.764 61.426 62.300 -0.182 0.000 0.856 218 V CB 1.411 33.113 31.823 -0.201 0.000 1.001 218 V HN 0.681 nan 8.190 nan 0.000 0.424 219 V N 1.392 121.151 119.914 -0.257 0.000 3.078 219 V HA 0.781 4.903 4.120 0.003 0.000 0.311 219 V C -1.268 174.702 176.094 -0.207 0.000 1.138 219 V CA -0.827 61.305 62.300 -0.279 0.000 1.007 219 V CB 2.441 34.226 31.823 -0.063 0.000 1.045 219 V HN 0.427 nan 8.190 nan 0.000 0.432 220 F N 1.326 121.194 119.950 -0.135 0.000 2.422 220 F HA 0.578 5.107 4.527 0.003 0.000 0.333 220 F C 1.268 176.964 175.800 -0.174 0.000 1.095 220 F CA -0.776 57.114 58.000 -0.185 0.000 1.038 220 F CB 0.660 39.553 39.000 -0.178 0.000 1.156 220 F HN 0.934 nan 8.300 nan 0.000 0.483 221 N N 1.315 120.006 118.700 -0.015 0.000 2.708 221 N HA -0.239 4.503 4.740 0.003 0.000 0.249 221 N C 0.989 176.491 175.510 -0.013 0.000 1.097 221 N CA 0.635 53.645 53.050 -0.067 0.000 0.710 221 N CB -0.704 37.730 38.487 -0.088 0.000 1.032 221 N HN 1.175 nan 8.380 nan 0.000 0.551 222 G N -2.089 106.720 108.800 0.015 0.000 2.176 222 G HA2 -0.021 3.941 3.960 0.003 0.000 0.253 222 G HA3 -0.021 3.941 3.960 0.003 0.000 0.253 222 G C -0.035 174.942 174.900 0.129 0.000 0.979 222 G CA 0.642 45.804 45.100 0.103 0.000 0.641 222 G HN 1.340 nan 8.290 nan 0.000 0.530 223 A N -1.400 121.452 122.820 0.052 0.000 2.599 223 A HA 0.748 5.070 4.320 0.003 0.000 0.294 223 A C -0.195 177.373 177.584 -0.026 0.000 1.055 223 A CA 0.094 52.138 52.037 0.012 0.000 0.683 223 A CB 0.962 19.947 19.000 -0.025 0.000 1.278 223 A HN 1.474 nan 8.150 nan 0.000 0.412 224 V N 1.512 121.409 119.914 -0.028 0.000 2.617 224 V HA 0.379 4.501 4.120 0.003 0.000 0.304 224 V C 1.712 177.765 176.094 -0.069 0.000 1.040 224 V CA 2.008 64.272 62.300 -0.060 0.000 1.149 224 V CB 0.404 32.212 31.823 -0.026 0.000 0.914 224 V HN 2.499 nan 8.190 nan 0.000 0.487 225 G N 3.904 112.642 108.800 -0.102 0.000 2.166 225 G HA2 -0.262 3.700 3.960 0.003 0.000 0.260 225 G HA3 -0.262 3.700 3.960 0.003 0.000 0.260 225 G C 0.987 175.837 174.900 -0.083 0.000 0.986 225 G CA 0.549 45.588 45.100 -0.102 0.000 0.683 225 G HN 1.420 nan 8.290 nan 0.000 0.527 226 A N -0.666 122.116 122.820 -0.064 0.000 2.019 226 A HA 0.318 4.640 4.320 0.003 0.000 0.219 226 A C 1.891 179.433 177.584 -0.070 0.000 1.164 226 A CA 1.610 53.618 52.037 -0.049 0.000 0.644 226 A CB -0.107 18.874 19.000 -0.032 0.000 0.805 226 A HN 0.947 nan 8.150 nan 0.000 0.449 227 L N 0.682 121.852 121.223 -0.088 0.000 3.062 227 L HA 0.197 4.539 4.340 0.003 0.000 0.255 227 L C 0.398 177.165 176.870 -0.173 0.000 1.274 227 L CA -0.036 54.717 54.840 -0.145 0.000 1.047 227 L CB 0.012 41.966 42.059 -0.174 0.000 1.402 227 L HN 0.428 nan 8.230 nan 0.000 0.550 228 T N -4.267 110.186 114.554 -0.168 0.000 2.910 228 T HA 0.803 5.155 4.350 0.003 0.000 0.287 228 T C 0.785 175.464 174.700 -0.034 0.000 1.050 228 T CA 0.082 62.043 62.100 -0.233 0.000 1.011 228 T CB 2.528 71.129 68.868 -0.444 0.000 1.195 228 T HN 0.275 nan 8.240 nan 0.000 0.540 229 G N 1.298 110.167 108.800 0.114 0.000 2.591 229 G HA2 -0.304 3.658 3.960 0.003 0.000 0.298 229 G HA3 -0.304 3.658 3.960 0.003 0.000 0.298 229 G C 0.455 175.400 174.900 0.075 0.000 1.195 229 G CA 0.594 45.760 45.100 0.111 0.000 0.989 229 G HN 0.829 nan 8.290 nan 0.000 0.551 230 D N 1.316 121.745 120.400 0.048 0.000 2.371 230 D HA 0.031 4.673 4.640 0.003 0.000 0.221 230 D C 1.778 178.100 176.300 0.037 0.000 0.986 230 D CA 1.092 55.117 54.000 0.043 0.000 0.899 230 D CB 0.047 40.870 40.800 0.037 0.000 0.902 230 D HN 0.542 nan 8.370 nan 0.000 0.530 231 K N 0.365 120.775 120.400 0.016 0.000 2.514 231 K HA 0.328 4.650 4.320 0.003 0.000 0.207 231 K C 0.263 176.819 176.600 -0.074 0.000 1.035 231 K CA -0.319 55.966 56.287 -0.003 0.000 1.113 231 K CB 1.482 33.977 32.500 -0.009 0.000 0.846 231 K HN -0.082 nan 8.250 nan 0.000 0.491 232 A N 1.356 124.145 122.820 -0.051 0.000 2.483 232 A HA 0.173 4.495 4.320 0.003 0.000 0.238 232 A C 0.355 177.784 177.584 -0.258 0.000 1.070 232 A CA 0.016 51.982 52.037 -0.118 0.000 0.770 232 A CB 0.071 19.087 19.000 0.027 0.000 1.008 232 A HN 0.259 nan 8.150 nan 0.000 0.497 233 M N 1.190 120.428 119.600 -0.603 0.000 2.198 233 M HA 0.345 4.827 4.480 0.003 0.000 0.315 233 M C 0.757 176.834 176.300 -0.370 0.000 1.134 233 M CA 0.397 55.168 55.300 -0.882 0.000 1.171 233 M CB 0.832 32.207 32.600 -2.041 0.000 1.413 233 M HN 0.875 nan 8.290 nan 0.000 0.467 234 T N -0.880 113.667 114.554 -0.011 0.000 2.907 234 T HA 0.937 5.289 4.350 0.003 0.000 0.292 234 T C -0.868 173.946 174.700 0.190 0.000 1.043 234 T CA -0.861 61.315 62.100 0.127 0.000 1.003 234 T CB 2.050 70.995 68.868 0.129 0.000 1.084 234 T HN 0.881 nan 8.240 nan 0.000 0.483 235 A N 0.584 123.391 122.820 -0.021 0.000 2.557 235 A HA 0.996 5.318 4.320 0.003 0.000 0.292 235 A C -1.221 176.266 177.584 -0.160 0.000 1.139 235 A CA -0.707 51.242 52.037 -0.148 0.000 0.665 235 A CB 0.864 19.539 19.000 -0.542 0.000 1.285 235 A HN 1.804 nan 8.150 nan 0.000 0.433 236 A N -0.466 122.287 122.820 -0.112 0.000 2.413 236 A HA 0.693 5.015 4.320 0.003 0.000 0.307 236 A C -0.417 177.167 177.584 -0.001 0.000 1.087 236 A CA -0.505 51.508 52.037 -0.039 0.000 0.750 236 A CB 0.989 19.994 19.000 0.009 0.000 1.296 236 A HN 1.651 nan 8.150 nan 0.000 0.423 237 V N 1.505 121.447 119.914 0.046 0.000 2.644 237 V HA 0.336 4.458 4.120 0.003 0.000 0.305 237 V C 1.649 177.775 176.094 0.053 0.000 1.053 237 V CA 2.283 64.632 62.300 0.081 0.000 1.186 237 V CB 0.201 32.071 31.823 0.077 0.000 0.895 237 V HN 2.169 nan 8.190 nan 0.000 0.490 238 G N 3.444 112.271 108.800 0.045 0.000 2.217 238 G HA2 -0.238 3.724 3.960 0.003 0.000 0.246 238 G HA3 -0.238 3.724 3.960 0.003 0.000 0.246 238 G C 0.198 175.112 174.900 0.024 0.000 0.990 238 G CA 0.289 45.401 45.100 0.020 0.000 0.627 238 G HN 0.732 nan 8.290 nan 0.000 0.522 239 E N 0.954 121.184 120.200 0.051 0.000 2.331 239 E HA 0.515 4.867 4.350 0.003 0.000 0.272 239 E C 0.037 176.659 176.600 0.037 0.000 1.036 239 E CA -0.462 55.969 56.400 0.051 0.000 0.864 239 E CB 0.381 30.116 29.700 0.058 0.000 1.035 239 E HN 0.307 nan 8.360 nan 0.000 0.408 240 K N 2.555 122.941 120.400 -0.025 0.000 2.240 240 K HA 0.369 4.691 4.320 0.003 0.000 0.271 240 K C -1.212 175.253 176.600 -0.224 0.000 1.018 240 K CA -0.634 55.529 56.287 -0.207 0.000 0.874 240 K CB 1.755 34.163 32.500 -0.154 0.000 1.098 240 K HN 0.183 nan 8.250 nan 0.000 0.458 241 V N 4.251 123.983 119.914 -0.302 0.000 2.540 241 V HA 0.321 4.443 4.120 0.003 0.000 0.302 241 V C -0.879 175.061 176.094 -0.256 0.000 1.035 241 V CA -1.042 61.189 62.300 -0.116 0.000 0.873 241 V CB 1.674 33.617 31.823 0.199 0.000 0.992 241 V HN 0.562 nan 8.190 nan 0.000 0.428 242 L N 6.123 127.201 121.223 -0.242 0.000 2.282 242 L HA 0.631 4.973 4.340 0.003 0.000 0.288 242 L C -0.542 176.304 176.870 -0.040 0.000 1.033 242 L CA 0.202 54.931 54.840 -0.184 0.000 0.807 242 L CB 1.070 42.829 42.059 -0.499 0.000 1.209 242 L HN 0.547 nan 8.230 nan 0.000 0.423 243 I N 6.064 126.690 120.570 0.093 0.000 2.390 243 I HA 0.310 4.482 4.170 0.003 0.000 0.283 243 I C -0.638 175.604 176.117 0.209 0.000 1.016 243 I CA -0.780 60.611 61.300 0.151 0.000 1.151 243 I CB 1.542 39.624 38.000 0.138 0.000 1.293 243 I HN 0.218 nan 8.210 nan 0.000 0.458 244 V N 5.720 125.743 119.914 0.182 0.000 2.498 244 V HA 0.246 4.369 4.120 0.003 0.000 0.279 244 V C -0.391 175.902 176.094 0.331 0.000 1.048 244 V CA -0.344 62.096 62.300 0.234 0.000 0.967 244 V CB 1.173 33.079 31.823 0.138 0.000 0.988 244 V HN 0.637 nan 8.190 nan 0.000 0.473 245 H N 2.625 121.845 119.070 0.250 0.000 2.667 245 H HA 0.672 5.230 4.556 0.003 0.000 0.353 245 H C -0.274 175.162 175.328 0.180 0.000 1.072 245 H CA -0.195 55.974 56.048 0.201 0.000 1.214 245 H CB 1.633 31.538 29.762 0.239 0.000 1.600 245 H HN 0.799 nan 8.280 nan 0.000 0.527 246 S N 4.482 120.361 115.700 0.298 0.000 2.599 246 S HA 0.468 4.940 4.470 0.003 0.000 0.294 246 S C -1.202 173.502 174.600 0.173 0.000 1.094 246 S CA -0.960 57.380 58.200 0.233 0.000 0.931 246 S CB 2.459 65.781 63.200 0.204 0.000 1.093 246 S HN 0.613 nan 8.310 nan 0.000 0.488 247 Q N 0.518 120.375 119.800 0.095 0.000 2.309 247 Q HA 0.510 4.852 4.340 0.003 0.000 0.254 247 Q C 0.047 176.045 176.000 -0.003 0.000 0.938 247 Q CA -0.349 55.477 55.803 0.038 0.000 0.789 247 Q CB 1.712 30.471 28.738 0.036 0.000 1.313 247 Q HN 0.975 nan 8.270 nan 0.000 0.438 248 A N 3.202 125.998 122.820 -0.040 0.000 2.123 248 A HA -0.029 4.293 4.320 0.003 0.000 0.214 248 A C 1.187 178.720 177.584 -0.084 0.000 1.152 248 A CA 1.512 53.503 52.037 -0.076 0.000 0.728 248 A CB 0.150 19.071 19.000 -0.132 0.000 0.814 248 A HN 0.630 nan 8.150 nan 0.000 0.464 249 N N -1.696 116.974 118.700 -0.049 0.000 2.211 249 N HA 0.137 4.879 4.740 0.003 0.000 0.216 249 N C 0.139 175.657 175.510 0.013 0.000 1.240 249 N CA 0.005 53.039 53.050 -0.026 0.000 0.895 249 N CB 0.512 38.993 38.487 -0.010 0.000 1.102 249 N HN 0.333 nan 8.380 nan 0.000 0.498 250 R N 0.227 120.732 120.500 0.009 0.000 2.604 250 R HA 0.235 4.577 4.340 0.003 0.000 0.270 250 R C -1.513 174.773 176.300 -0.023 0.000 1.052 250 R CA -0.625 55.488 56.100 0.022 0.000 0.902 250 R CB 0.889 31.221 30.300 0.053 0.000 1.233 250 R HN 0.013 nan 8.270 nan 0.000 0.455 251 D N 1.345 121.730 120.400 -0.025 0.000 2.449 251 D HA 0.079 4.721 4.640 0.003 0.000 0.236 251 D C -0.150 176.059 176.300 -0.153 0.000 1.149 251 D CA 0.901 54.814 54.000 -0.145 0.000 0.878 251 D CB 1.328 42.147 40.800 0.032 0.000 1.198 251 D HN 0.433 nan 8.370 nan 0.000 0.446 252 T N -0.311 114.045 114.554 -0.329 0.000 2.864 252 T HA 0.586 4.939 4.350 0.003 0.000 0.299 252 T C -1.425 173.088 174.700 -0.313 0.000 1.166 252 T CA -1.009 60.952 62.100 -0.232 0.000 1.007 252 T CB 1.039 69.809 68.868 -0.163 0.000 1.219 252 T HN 0.515 nan 8.240 nan 0.000 0.506 253 R N 2.067 122.446 120.500 -0.202 0.000 2.629 253 R HA 0.414 4.756 4.340 0.003 0.000 0.275 253 R C -3.227 172.836 176.300 -0.395 0.000 1.719 253 R CA -1.779 54.222 56.100 -0.164 0.000 1.472 253 R CB 0.803 31.152 30.300 0.082 0.000 1.237 253 R HN 0.309 nan 8.270 nan 0.000 0.589 254 P HA 0.075 nan 4.420 nan 0.000 0.271 254 P C -1.130 175.410 177.300 -1.267 0.000 1.218 254 P CA 0.013 62.467 63.100 -1.077 0.000 0.780 254 P CB 0.503 31.473 31.700 -1.218 0.000 0.901 255 H N 1.133 119.590 119.070 -1.023 0.000 3.026 255 H HA 0.490 5.048 4.556 0.003 0.000 0.352 255 H C -1.726 173.410 175.328 -0.321 0.000 1.090 255 H CA -0.886 54.774 56.048 -0.647 0.000 1.268 255 H CB 0.764 30.411 29.762 -0.192 0.000 1.816 255 H HN 0.176 nan 8.280 nan 0.000 0.518 256 L N 6.806 127.829 121.223 -0.333 0.000 2.259 256 L HA 0.403 4.745 4.340 0.003 0.000 0.288 256 L C -0.928 175.947 176.870 0.008 0.000 1.051 256 L CA -0.134 54.739 54.840 0.054 0.000 0.824 256 L CB -0.093 41.968 42.059 0.004 0.000 1.206 256 L HN 0.630 nan 8.230 nan 0.000 0.429 257 I N 6.604 127.397 120.570 0.370 0.000 2.494 257 I HA 0.274 4.446 4.170 0.003 0.000 0.289 257 I C 1.374 177.639 176.117 0.247 0.000 1.106 257 I CA 0.928 62.463 61.300 0.391 0.000 1.369 257 I CB 0.070 38.283 38.000 0.354 0.000 1.410 257 I HN 0.914 nan 8.210 nan 0.000 0.523 258 G N 4.051 112.924 108.800 0.122 0.000 2.218 258 G HA2 -0.148 3.815 3.960 0.003 0.000 0.216 258 G HA3 -0.148 3.815 3.960 0.003 0.000 0.216 258 G C 0.280 175.248 174.900 0.113 0.000 0.994 258 G CA -0.272 44.841 45.100 0.022 0.000 0.637 258 G HN 0.938 nan 8.290 nan 0.000 0.505 259 G N -1.312 107.458 108.800 -0.049 0.000 3.262 259 G HA2 0.764 4.726 3.960 0.003 0.000 0.229 259 G HA3 0.764 4.726 3.960 0.003 0.000 0.229 259 G C -0.911 173.373 174.900 -1.026 0.000 1.280 259 G CA -0.240 44.588 45.100 -0.454 0.000 0.951 259 G HN 0.586 nan 8.290 nan 0.000 0.589 260 H N -2.544 115.986 119.070 -0.900 0.000 2.966 260 H HA 0.555 5.113 4.556 0.003 0.000 0.330 260 H C -0.048 174.987 175.328 -0.489 0.000 1.292 260 H CA -0.197 55.587 56.048 -0.441 0.000 1.127 260 H CB 1.832 31.489 29.762 -0.175 0.000 1.863 260 H HN 0.782 nan 8.280 nan 0.000 0.543 261 G N 0.280 109.008 108.800 -0.121 0.000 2.504 261 G HA2 0.121 4.083 3.960 0.003 0.000 0.326 261 G HA3 0.121 4.083 3.960 0.003 0.000 0.326 261 G C -0.184 174.580 174.900 -0.225 0.000 1.073 261 G CA -0.370 44.465 45.100 -0.442 0.000 1.030 261 G HN 0.583 nan 8.290 nan 0.000 0.448 262 D N 1.232 121.620 120.400 -0.019 0.000 2.104 262 D HA -0.068 4.574 4.640 0.003 0.000 0.194 262 D C -0.083 175.849 176.300 -0.613 0.000 0.994 262 D CA 1.586 55.472 54.000 -0.191 0.000 0.830 262 D CB 0.093 40.894 40.800 0.002 0.000 0.959 262 D HN 0.498 nan 8.370 nan 0.000 0.452 263 Y N -0.889 119.302 120.300 -0.181 0.000 2.373 263 Y HA 0.473 5.025 4.550 0.003 0.000 0.336 263 Y C -0.414 175.149 175.900 -0.561 0.000 0.979 263 Y CA -0.936 56.895 58.100 -0.448 0.000 1.080 263 Y CB 2.286 40.367 38.460 -0.631 0.000 1.190 263 Y HN -0.416 nan 8.280 nan 0.000 0.446 264 V N 2.672 122.281 119.914 -0.508 0.000 2.443 264 V HA 0.209 4.331 4.120 0.003 0.000 0.293 264 V C -0.949 174.936 176.094 -0.347 0.000 1.021 264 V CA -1.170 60.850 62.300 -0.466 0.000 0.848 264 V CB 1.407 32.845 31.823 -0.642 0.000 0.998 264 V HN 0.782 nan 8.190 nan 0.000 0.424 265 W N 4.074 125.379 121.300 0.007 0.000 2.081 265 W HA 0.320 4.982 4.660 0.003 0.000 0.433 265 W C 1.112 177.631 176.519 0.000 0.000 0.876 265 W CA -0.227 57.144 57.345 0.043 0.000 1.631 265 W CB 0.496 30.031 29.460 0.124 0.000 1.757 265 W HN 0.824 nan 8.180 nan 0.000 0.298 266 A N 1.859 124.759 122.820 0.133 0.000 1.969 266 A HA -0.197 4.125 4.320 0.003 0.000 0.218 266 A C 2.114 179.783 177.584 0.141 0.000 1.169 266 A CA 2.224 54.356 52.037 0.159 0.000 0.635 266 A CB -0.611 18.495 19.000 0.177 0.000 0.810 266 A HN 0.477 nan 8.150 nan 0.000 0.445 267 T N -4.373 110.247 114.554 0.110 0.000 3.113 267 T HA 0.354 4.706 4.350 0.003 0.000 0.256 267 T C 1.467 176.139 174.700 -0.048 0.000 1.131 267 T CA 1.150 63.278 62.100 0.046 0.000 1.074 267 T CB -0.164 68.728 68.868 0.040 0.000 0.944 267 T HN 1.699 nan 8.240 nan 0.000 0.516 268 G N 1.339 110.123 108.800 -0.026 0.000 2.184 268 G HA2 -0.217 3.746 3.960 0.003 0.000 0.264 268 G HA3 -0.217 3.746 3.960 0.003 0.000 0.264 268 G C -0.079 174.486 174.900 -0.559 0.000 0.975 268 G CA 0.166 45.132 45.100 -0.223 0.000 0.642 268 G HN 0.622 nan 8.290 nan 0.000 0.536 269 K N -0.064 120.125 120.400 -0.351 0.000 2.307 269 K HA 0.578 4.900 4.320 0.003 0.000 0.263 269 K C 0.604 177.099 176.600 -0.175 0.000 0.973 269 K CA -1.123 54.913 56.287 -0.418 0.000 0.846 269 K CB 0.919 33.295 32.500 -0.206 0.000 1.100 269 K HN 0.130 nan 8.250 nan 0.000 0.438 270 F N 0.639 120.521 119.950 -0.114 0.000 2.558 270 F HA -0.072 4.458 4.527 0.004 0.000 0.298 270 F C 1.441 177.293 175.800 0.086 0.000 1.119 270 F CA 0.210 58.117 58.000 -0.154 0.000 1.451 270 F CB 0.182 38.993 39.000 -0.315 0.000 1.091 270 F HN 0.424 nan 8.300 nan 0.000 0.563 271 N N -0.346 118.486 118.700 0.220 0.000 2.494 271 N HA -0.025 4.717 4.740 0.003 0.000 0.182 271 N C 0.176 175.789 175.510 0.172 0.000 1.076 271 N CA 0.582 53.739 53.050 0.179 0.000 0.908 271 N CB -0.211 38.350 38.487 0.124 0.000 0.967 271 N HN -0.005 nan 8.380 nan 0.000 0.449 272 T N 3.127 117.800 114.554 0.198 0.000 2.743 272 T HA 0.300 4.652 4.350 0.003 0.000 0.293 272 T C -2.472 172.378 174.700 0.251 0.000 0.945 272 T CA -1.297 60.910 62.100 0.178 0.000 1.030 272 T CB 1.783 70.735 68.868 0.139 0.000 0.912 272 T HN -0.037 nan 8.240 nan 0.000 0.483 273 P HA 0.150 nan 4.420 nan 0.000 0.266 273 P C -2.361 174.941 177.300 0.003 0.000 1.195 273 P CA -1.154 62.019 63.100 0.122 0.000 0.768 273 P CB -0.291 31.445 31.700 0.061 0.000 0.838 274 P HA 0.111 nan 4.420 nan 0.000 0.275 274 P C -0.489 176.647 177.300 -0.273 0.000 1.227 274 P CA 0.020 62.802 63.100 -0.531 0.000 0.781 274 P CB 0.662 31.655 31.700 -1.178 0.000 0.906 275 D N 0.425 120.687 120.400 -0.231 0.000 2.368 275 D HA 0.218 4.860 4.640 0.003 0.000 0.240 275 D C 0.258 176.411 176.300 -0.245 0.000 1.169 275 D CA 0.212 54.110 54.000 -0.169 0.000 0.906 275 D CB 0.697 41.434 40.800 -0.105 0.000 1.187 275 D HN 0.189 nan 8.370 nan 0.000 0.435 276 V N -2.441 117.342 119.914 -0.219 0.000 2.962 276 V HA 0.449 4.571 4.120 0.003 0.000 0.313 276 V C -0.443 175.505 176.094 -0.243 0.000 1.099 276 V CA -0.970 61.140 62.300 -0.317 0.000 0.971 276 V CB 2.127 33.738 31.823 -0.353 0.000 1.028 276 V HN 0.508 nan 8.190 nan 0.000 0.430 277 D N 0.272 120.503 120.400 -0.282 0.000 2.800 277 D HA -0.133 4.509 4.640 0.003 0.000 0.232 277 D C 0.191 176.430 176.300 -0.101 0.000 1.137 277 D CA 1.015 54.886 54.000 -0.215 0.000 0.718 277 D CB -0.640 40.034 40.800 -0.210 0.000 1.084 277 D HN 0.807 nan 8.370 nan 0.000 0.432 278 Q N 0.163 119.929 119.800 -0.056 0.000 2.327 278 Q HA 0.123 4.465 4.340 0.003 0.000 0.254 278 Q C 1.783 177.937 176.000 0.256 0.000 0.952 278 Q CA 0.196 56.055 55.803 0.093 0.000 0.884 278 Q CB 1.026 29.820 28.738 0.093 0.000 1.224 278 Q HN 0.585 nan 8.270 nan 0.000 0.422 279 E N 0.920 121.273 120.200 0.256 0.000 2.057 279 E HA 0.019 4.371 4.350 0.003 0.000 0.190 279 E C -0.304 176.415 176.600 0.199 0.000 0.969 279 E CA 0.623 57.160 56.400 0.229 0.000 0.812 279 E CB 0.338 30.169 29.700 0.217 0.000 0.777 279 E HN 0.360 nan 8.360 nan 0.000 0.455 280 T N 1.098 115.801 114.554 0.249 0.000 2.991 280 T HA 0.394 4.746 4.350 0.003 0.000 0.303 280 T C -1.464 173.370 174.700 0.223 0.000 1.015 280 T CA -0.867 61.281 62.100 0.079 0.000 1.007 280 T CB 0.838 69.713 68.868 0.012 0.000 1.034 280 T HN 0.363 nan 8.240 nan 0.000 0.446 281 W N 2.240 123.571 121.300 0.053 0.000 2.703 281 W HA 0.880 5.542 4.660 0.003 0.000 0.359 281 W C -1.260 175.342 176.519 0.138 0.000 1.168 281 W CA -1.469 55.924 57.345 0.079 0.000 1.177 281 W CB 0.658 30.149 29.460 0.052 0.000 1.434 281 W HN 0.507 nan 8.180 nan 0.000 0.618 282 F N 1.929 121.996 119.950 0.194 0.000 2.539 282 F HA 0.629 5.158 4.527 0.003 0.000 0.318 282 F C -1.236 174.621 175.800 0.096 0.000 1.135 282 F CA -1.729 56.309 58.000 0.063 0.000 0.915 282 F CB 1.007 40.036 39.000 0.048 0.000 1.176 282 F HN 0.254 nan 8.300 nan 0.000 0.440 283 I N 8.411 128.621 120.570 -0.600 0.000 2.410 283 I HA 0.364 4.536 4.170 0.003 0.000 0.286 283 I C -2.324 173.381 176.117 -0.687 0.000 1.009 283 I CA -2.112 58.947 61.300 -0.401 0.000 1.111 283 I CB 2.047 39.940 38.000 -0.179 0.000 1.262 283 I HN 0.376 nan 8.210 nan 0.000 0.443 284 P HA 0.118 nan 4.420 nan 0.000 0.277 284 P C 0.145 177.368 177.300 -0.128 0.000 1.240 284 P CA -0.162 62.773 63.100 -0.275 0.000 0.798 284 P CB 0.766 32.479 31.700 0.022 0.000 0.979 285 G N 0.519 109.277 108.800 -0.070 0.000 2.265 285 G HA2 0.273 4.235 3.960 0.003 0.000 0.240 285 G HA3 0.273 4.235 3.960 0.003 0.000 0.240 285 G C 1.014 175.935 174.900 0.036 0.000 1.270 285 G CA 0.410 45.502 45.100 -0.013 0.000 0.901 285 G HN 0.911 nan 8.290 nan 0.000 0.507 286 G N -0.101 108.735 108.800 0.060 0.000 2.131 286 G HA2 0.293 4.255 3.960 0.003 0.000 0.223 286 G HA3 0.293 4.255 3.960 0.003 0.000 0.223 286 G C 0.290 175.330 174.900 0.233 0.000 0.990 286 G CA 0.632 45.842 45.100 0.183 0.000 0.671 286 G HN 2.119 nan 8.290 nan 0.000 0.521 287 A N -1.227 121.659 122.820 0.110 0.000 2.566 287 A HA 1.110 5.432 4.320 0.003 0.000 0.292 287 A C -0.100 177.513 177.584 0.048 0.000 1.112 287 A CA 0.253 52.345 52.037 0.092 0.000 0.707 287 A CB 1.267 20.296 19.000 0.049 0.000 1.302 287 A HN 2.078 nan 8.150 nan 0.000 0.409 288 A N -0.462 122.369 122.820 0.018 0.000 2.356 288 A HA 0.931 5.253 4.320 0.003 0.000 0.323 288 A C 0.171 177.766 177.584 0.019 0.000 1.119 288 A CA -0.075 51.984 52.037 0.036 0.000 0.790 288 A CB 1.483 20.483 19.000 0.001 0.000 1.273 288 A HN 2.171 nan 8.150 nan 0.000 0.452 289 G N -1.126 107.746 108.800 0.119 0.000 2.730 289 G HA2 0.820 4.782 3.960 0.003 0.000 0.289 289 G HA3 0.820 4.782 3.960 0.003 0.000 0.289 289 G C -0.885 174.155 174.900 0.233 0.000 1.341 289 G CA -0.090 45.106 45.100 0.160 0.000 0.932 289 G HN 1.783 nan 8.290 nan 0.000 0.481 290 A N -1.019 121.973 122.820 0.287 0.000 2.455 290 A HA 0.914 5.236 4.320 0.003 0.000 0.300 290 A C -0.456 177.341 177.584 0.355 0.000 1.040 290 A CA -0.012 52.236 52.037 0.352 0.000 0.697 290 A CB 1.614 20.835 19.000 0.369 0.000 1.265 290 A HN 2.128 nan 8.150 nan 0.000 0.407 291 A N 1.187 124.146 122.820 0.233 0.000 2.355 291 A HA 0.783 5.105 4.320 0.003 0.000 0.317 291 A C -1.322 176.389 177.584 0.211 0.000 1.094 291 A CA -0.393 51.640 52.037 -0.006 0.000 0.764 291 A CB 0.793 19.546 19.000 -0.412 0.000 1.230 291 A HN 1.412 nan 8.150 nan 0.000 0.448 292 F N 2.519 122.527 119.950 0.097 0.000 2.444 292 F HA 0.672 5.201 4.527 0.003 0.000 0.342 292 F C -1.210 174.691 175.800 0.169 0.000 1.121 292 F CA -0.502 57.617 58.000 0.199 0.000 0.997 292 F CB 1.292 40.479 39.000 0.312 0.000 1.130 292 F HN 0.590 nan 8.300 nan 0.000 0.454 293 Y N 3.641 123.822 120.300 -0.199 0.000 2.470 293 Y HA 0.455 5.008 4.550 0.004 0.000 0.341 293 Y C -0.980 174.730 175.900 -0.317 0.000 1.021 293 Y CA -1.159 56.802 58.100 -0.232 0.000 1.025 293 Y CB 1.960 40.141 38.460 -0.466 0.000 1.266 293 Y HN 0.524 nan 8.280 nan 0.000 0.448 294 T N 7.041 121.164 114.554 -0.719 0.000 2.743 294 T HA 0.368 4.720 4.350 0.003 0.000 0.292 294 T C -0.581 173.484 174.700 -1.059 0.000 0.972 294 T CA -0.222 61.509 62.100 -0.615 0.000 0.967 294 T CB -0.331 68.397 68.868 -0.233 0.000 0.926 294 T HN 0.359 nan 8.240 nan 0.000 0.459 295 F N 2.662 122.243 119.950 -0.616 0.000 2.529 295 F HA 0.144 4.673 4.527 0.003 0.000 0.365 295 F C 1.772 177.436 175.800 -0.227 0.000 1.102 295 F CA 0.145 57.897 58.000 -0.413 0.000 1.271 295 F CB 0.858 39.735 39.000 -0.204 0.000 1.120 295 F HN 0.474 nan 8.300 nan 0.000 0.579 296 Q N 1.174 121.008 119.800 0.057 0.000 2.280 296 Q HA 0.167 4.509 4.340 0.003 0.000 0.244 296 Q C -0.261 175.766 176.000 0.045 0.000 0.847 296 Q CA 0.376 56.193 55.803 0.023 0.000 0.945 296 Q CB 1.014 29.740 28.738 -0.019 0.000 1.115 296 Q HN 0.604 nan 8.270 nan 0.000 0.513 297 Q N 0.996 120.914 119.800 0.196 0.000 2.372 297 Q HA 0.467 4.809 4.340 0.003 0.000 0.273 297 Q C -2.467 173.750 176.000 0.362 0.000 1.078 297 Q CA -1.808 54.065 55.803 0.118 0.000 0.806 297 Q CB 2.925 31.631 28.738 -0.052 0.000 1.332 297 Q HN -0.003 nan 8.270 nan 0.000 0.435 298 P HA 0.555 nan 4.420 nan 0.000 0.279 298 P C -0.026 177.514 177.300 0.399 0.000 1.276 298 P CA 0.219 63.527 63.100 0.346 0.000 0.801 298 P CB 1.184 33.049 31.700 0.275 0.000 1.127 299 G N -0.442 108.545 108.800 0.312 0.000 2.343 299 G HA2 0.020 3.982 3.960 0.003 0.000 0.562 299 G HA3 0.020 3.982 3.960 0.003 0.000 0.562 299 G C -1.398 173.644 174.900 0.237 0.000 1.269 299 G CA -0.799 44.429 45.100 0.215 0.000 1.011 299 G HN 0.436 nan 8.290 nan 0.000 0.498 300 I N 0.848 121.488 120.570 0.117 0.000 2.395 300 I HA 0.487 4.659 4.170 0.003 0.000 0.289 300 I C -0.189 176.002 176.117 0.124 0.000 1.023 300 I CA -0.713 60.665 61.300 0.130 0.000 1.350 300 I CB 0.320 38.302 38.000 -0.030 0.000 1.409 300 I HN 0.402 nan 8.210 nan 0.000 0.507 301 Y N 3.610 124.025 120.300 0.193 0.000 2.487 301 Y HA 0.683 5.235 4.550 0.003 0.000 0.337 301 Y C 0.464 176.551 175.900 0.311 0.000 1.076 301 Y CA -1.017 57.246 58.100 0.271 0.000 1.115 301 Y CB 1.723 40.410 38.460 0.378 0.000 1.235 301 Y HN 0.628 nan 8.280 nan 0.000 0.468 302 A N 1.981 125.089 122.820 0.482 0.000 2.325 302 A HA 0.633 4.955 4.320 0.003 0.000 0.333 302 A C -2.104 175.821 177.584 0.570 0.000 1.155 302 A CA -0.597 51.770 52.037 0.549 0.000 0.814 302 A CB 0.532 19.825 19.000 0.488 0.000 1.206 302 A HN 0.707 nan 8.150 nan 0.000 0.482 303 Y N 2.357 122.903 120.300 0.411 0.000 2.326 303 Y HA 0.534 5.087 4.550 0.004 0.000 0.331 303 Y C -0.503 175.578 175.900 0.301 0.000 0.962 303 Y CA -0.691 57.612 58.100 0.339 0.000 1.167 303 Y CB 1.663 40.363 38.460 0.400 0.000 1.148 303 Y HN 0.878 nan 8.280 nan 0.000 0.463 304 V N 2.923 122.717 119.914 -0.199 0.000 3.130 304 V HA 0.569 4.691 4.120 0.003 0.000 0.310 304 V C -0.955 175.026 176.094 -0.188 0.000 1.158 304 V CA -1.206 61.026 62.300 -0.114 0.000 1.029 304 V CB 1.960 33.632 31.823 -0.251 0.000 1.057 304 V HN 0.828 nan 8.190 nan 0.000 0.436 305 N N 1.439 120.100 118.700 -0.064 0.000 2.442 305 N HA 0.108 4.850 4.740 0.003 0.000 0.265 305 N C 0.346 175.763 175.510 -0.155 0.000 1.138 305 N CA 0.124 53.105 53.050 -0.114 0.000 0.956 305 N CB 0.332 38.772 38.487 -0.078 0.000 1.067 305 N HN 0.958 nan 8.380 nan 0.000 0.474 306 H N 3.112 122.072 119.070 -0.182 0.000 2.607 306 H HA 0.044 4.602 4.556 0.003 0.000 0.288 306 H C -0.286 174.986 175.328 -0.094 0.000 1.058 306 H CA 0.018 55.976 56.048 -0.151 0.000 1.178 306 H CB -0.115 29.536 29.762 -0.186 0.000 1.340 306 H HN 0.528 nan 8.280 nan 0.000 0.591 307 N N 1.451 120.153 118.700 0.003 0.000 2.402 307 N HA -0.024 4.718 4.740 0.003 0.000 0.252 307 N C 1.050 176.509 175.510 -0.086 0.000 1.118 307 N CA -0.132 52.913 53.050 -0.008 0.000 0.945 307 N CB 0.449 38.931 38.487 -0.007 0.000 1.147 307 N HN 0.348 nan 8.380 nan 0.000 0.495 308 L N 3.862 125.041 121.223 -0.074 0.000 2.362 308 L HA -0.054 4.288 4.340 0.003 0.000 0.219 308 L C 1.887 178.767 176.870 0.017 0.000 1.134 308 L CA 0.616 55.424 54.840 -0.053 0.000 0.807 308 L CB -0.066 41.992 42.059 -0.001 0.000 0.927 308 L HN 0.585 nan 8.230 nan 0.000 0.447 309 I N -0.313 120.249 120.570 -0.013 0.000 2.233 309 I HA -0.232 3.940 4.170 0.003 0.000 0.243 309 I C 2.355 178.430 176.117 -0.071 0.000 1.093 309 I CA 1.218 62.508 61.300 -0.016 0.000 1.380 309 I CB -0.255 37.734 38.000 -0.018 0.000 1.067 309 I HN 0.234 nan 8.210 nan 0.000 0.413 310 E N 1.137 121.274 120.200 -0.105 0.000 2.118 310 E HA -0.223 4.129 4.350 0.003 0.000 0.195 310 E C 2.330 178.772 176.600 -0.262 0.000 0.992 310 E CA 1.360 57.664 56.400 -0.160 0.000 0.804 310 E CB -0.201 29.416 29.700 -0.140 0.000 0.741 310 E HN 0.539 nan 8.360 nan 0.000 0.458 311 A N 0.398 123.016 122.820 -0.338 0.000 1.872 311 A HA -0.080 4.242 4.320 0.003 0.000 0.214 311 A C 1.697 178.869 177.584 -0.686 0.000 1.187 311 A CA 1.098 52.756 52.037 -0.631 0.000 0.614 311 A CB -0.376 18.098 19.000 -0.877 0.000 0.826 311 A HN 0.211 nan 8.150 nan 0.000 0.442 312 F N -1.397 118.472 119.950 -0.135 0.000 2.720 312 F HA 0.203 4.732 4.527 0.003 0.000 0.301 312 F C 2.219 177.963 175.800 -0.093 0.000 1.103 312 F CA 0.129 58.067 58.000 -0.104 0.000 1.291 312 F CB 0.584 39.532 39.000 -0.088 0.000 1.086 312 F HN 0.099 nan 8.300 nan 0.000 0.592 313 E N 0.139 120.357 120.200 0.030 0.000 2.244 313 E HA 0.189 4.541 4.350 0.003 0.000 0.196 313 E C 1.986 178.535 176.600 -0.085 0.000 0.939 313 E CA 0.669 57.058 56.400 -0.018 0.000 0.884 313 E CB 0.295 29.983 29.700 -0.021 0.000 0.850 313 E HN 0.370 nan 8.360 nan 0.000 0.481 314 L N -0.984 120.161 121.223 -0.130 0.000 2.590 314 L HA 0.310 4.652 4.340 0.003 0.000 0.227 314 L C 1.311 178.069 176.870 -0.185 0.000 1.099 314 L CA 0.631 55.367 54.840 -0.173 0.000 0.872 314 L CB 0.507 42.467 42.059 -0.165 0.000 1.088 314 L HN 0.234 nan 8.230 nan 0.000 0.479 315 G N 0.119 108.781 108.800 -0.230 0.000 2.227 315 G HA2 -0.159 3.803 3.960 0.003 0.000 0.168 315 G HA3 -0.159 3.803 3.960 0.003 0.000 0.168 315 G C 0.415 175.027 174.900 -0.479 0.000 1.006 315 G CA -0.147 44.794 45.100 -0.264 0.000 0.684 315 G HN 0.283 nan 8.290 nan 0.000 0.489 316 A N 0.296 122.749 122.820 -0.611 0.000 3.126 316 A HA 0.851 5.173 4.320 0.003 0.000 0.268 316 A C 0.650 177.654 177.584 -0.967 0.000 1.605 316 A CA 1.062 52.447 52.037 -1.087 0.000 1.305 316 A CB -0.603 17.937 19.000 -0.767 0.000 1.160 316 A HN 1.990 nan 8.150 nan 0.000 0.609 317 A N 0.483 122.872 122.820 -0.719 0.000 2.408 317 A HA 0.815 5.138 4.320 0.003 0.000 0.295 317 A C -0.145 177.444 177.584 0.009 0.000 1.040 317 A CA 0.183 52.055 52.037 -0.275 0.000 0.707 317 A CB 1.051 19.786 19.000 -0.442 0.000 1.235 317 A HN 1.614 nan 8.150 nan 0.000 0.418 318 A N 1.755 124.763 122.820 0.313 0.000 2.346 318 A HA 0.899 5.221 4.320 0.003 0.000 0.313 318 A C -0.579 177.138 177.584 0.221 0.000 1.140 318 A CA -0.543 51.603 52.037 0.181 0.000 0.826 318 A CB 0.903 20.037 19.000 0.222 0.000 1.332 318 A HN 0.961 nan 8.150 nan 0.000 0.457 319 H N -1.348 117.758 119.070 0.060 0.000 2.679 319 H HA 0.600 5.158 4.556 0.003 0.000 0.367 319 H C -1.717 173.578 175.328 -0.056 0.000 1.162 319 H CA -0.434 55.684 56.048 0.117 0.000 1.181 319 H CB 1.953 31.773 29.762 0.097 0.000 1.693 319 H HN 0.514 nan 8.280 nan 0.000 0.538 320 F N 1.141 121.234 119.950 0.238 0.000 2.495 320 F HA 0.355 4.884 4.527 0.003 0.000 0.327 320 F C -0.150 175.717 175.800 0.113 0.000 1.103 320 F CA -0.803 57.242 58.000 0.074 0.000 0.949 320 F CB 1.705 40.708 39.000 0.005 0.000 1.142 320 F HN 0.190 nan 8.300 nan 0.000 0.457 321 K N 3.233 123.750 120.400 0.194 0.000 2.293 321 K HA 0.627 4.949 4.320 0.003 0.000 0.267 321 K C -1.374 175.283 176.600 0.096 0.000 1.010 321 K CA -0.630 55.748 56.287 0.152 0.000 0.875 321 K CB 2.043 34.602 32.500 0.097 0.000 1.106 321 K HN 0.311 nan 8.250 nan 0.000 0.450 322 V N 2.806 122.791 119.914 0.119 0.000 2.448 322 V HA 0.252 4.374 4.120 0.003 0.000 0.295 322 V C 0.337 176.482 176.094 0.085 0.000 1.025 322 V CA -0.855 61.452 62.300 0.012 0.000 0.859 322 V CB 1.619 33.407 31.823 -0.059 0.000 0.988 322 V HN 0.897 nan 8.190 nan 0.000 0.431 323 T N 1.384 115.967 114.554 0.048 0.000 2.902 323 T HA 0.909 5.261 4.350 0.003 0.000 0.280 323 T C 0.308 175.058 174.700 0.083 0.000 0.992 323 T CA 0.200 62.344 62.100 0.072 0.000 1.015 323 T CB 1.756 70.656 68.868 0.054 0.000 1.044 323 T HN 1.804 nan 8.240 nan 0.000 0.520 324 G N 0.089 108.946 108.800 0.095 0.000 2.331 324 G HA2 0.148 4.110 3.960 0.003 0.000 0.402 324 G HA3 0.148 4.110 3.960 0.003 0.000 0.402 324 G C -1.334 173.641 174.900 0.126 0.000 1.275 324 G CA -0.596 44.561 45.100 0.095 0.000 1.003 324 G HN 1.013 nan 8.290 nan 0.000 0.500 325 E N -0.101 120.169 120.200 0.116 0.000 2.216 325 E HA 0.372 4.724 4.350 0.003 0.000 0.279 325 E C -0.081 176.626 176.600 0.179 0.000 0.997 325 E CA -0.945 55.541 56.400 0.142 0.000 0.817 325 E CB 0.840 30.599 29.700 0.098 0.000 1.096 325 E HN 0.582 nan 8.360 nan 0.000 0.393 326 W N 4.994 126.327 121.300 0.056 0.000 2.181 326 W HA 0.080 4.741 4.660 0.002 0.000 0.335 326 W C -0.557 175.995 176.519 0.054 0.000 1.310 326 W CA -0.109 57.271 57.345 0.059 0.000 1.226 326 W CB 0.860 30.348 29.460 0.046 0.000 1.155 326 W HN 0.506 nan 8.180 nan 0.000 0.565 327 N N 4.428 122.700 118.700 -0.713 0.000 2.558 327 N HA 0.034 4.776 4.740 0.003 0.000 0.242 327 N C 0.302 175.547 175.510 -0.441 0.000 0.979 327 N CA -0.079 52.716 53.050 -0.424 0.000 0.931 327 N CB 0.525 38.804 38.487 -0.346 0.000 1.122 327 N HN 0.377 nan 8.380 nan 0.000 0.508 328 D N 1.395 121.780 120.400 -0.024 0.000 2.312 328 D HA -0.138 4.504 4.640 0.003 0.000 0.211 328 D C 0.779 177.122 176.300 0.072 0.000 0.964 328 D CA 0.634 54.736 54.000 0.169 0.000 0.877 328 D CB 0.486 41.430 40.800 0.240 0.000 0.924 328 D HN 0.616 nan 8.370 nan 0.000 0.515 329 D N 0.935 121.337 120.400 0.003 0.000 2.097 329 D HA -0.100 4.542 4.640 0.003 0.000 0.195 329 D C 2.301 178.592 176.300 -0.016 0.000 0.989 329 D CA 0.694 54.694 54.000 -0.001 0.000 0.827 329 D CB -0.138 40.654 40.800 -0.014 0.000 0.966 329 D HN 0.146 nan 8.370 nan 0.000 0.456 330 L N -1.131 120.046 121.223 -0.076 0.000 2.093 330 L HA 0.026 4.368 4.340 0.003 0.000 0.208 330 L C 1.273 178.130 176.870 -0.021 0.000 1.085 330 L CA 0.573 55.370 54.840 -0.073 0.000 0.755 330 L CB -0.113 41.858 42.059 -0.146 0.000 0.904 330 L HN 0.184 nan 8.230 nan 0.000 0.435 331 M N -1.394 118.208 119.600 0.003 0.000 2.373 331 M HA 0.304 4.786 4.480 0.003 0.000 0.290 331 M C -1.439 175.092 176.300 0.386 0.000 1.143 331 M CA -0.113 55.296 55.300 0.182 0.000 0.949 331 M CB 2.334 35.082 32.600 0.247 0.000 1.756 331 M HN -0.257 nan 8.290 nan 0.000 0.494 332 T N 1.412 116.138 114.554 0.287 0.000 2.923 332 T HA 0.417 4.769 4.350 0.003 0.000 0.311 332 T C -1.461 173.324 174.700 0.143 0.000 1.183 332 T CA -0.365 61.896 62.100 0.268 0.000 1.020 332 T CB 1.944 70.937 68.868 0.208 0.000 1.165 332 T HN 0.653 nan 8.240 nan 0.000 0.482 333 S N 2.953 118.699 115.700 0.075 0.000 2.411 333 S HA 0.283 4.755 4.470 0.003 0.000 0.304 333 S C 1.383 175.998 174.600 0.026 0.000 1.098 333 S CA -0.655 57.560 58.200 0.026 0.000 1.068 333 S CB -0.163 63.019 63.200 -0.030 0.000 1.032 333 S HN 0.531 nan 8.310 nan 0.000 0.511 334 V N 5.144 125.078 119.914 0.033 0.000 2.379 334 V HA 0.089 4.211 4.120 0.003 0.000 0.245 334 V C 0.648 176.751 176.094 0.014 0.000 1.044 334 V CA 1.052 63.368 62.300 0.028 0.000 1.036 334 V CB -0.406 31.435 31.823 0.030 0.000 0.664 334 V HN 0.729 nan 8.190 nan 0.000 0.453 335 L N 0.159 121.388 121.223 0.009 0.000 2.441 335 L HA 0.775 5.117 4.340 0.003 0.000 0.270 335 L C -0.079 176.787 176.870 -0.006 0.000 0.973 335 L CA -0.518 54.323 54.840 0.001 0.000 0.842 335 L CB 1.086 43.146 42.059 0.002 0.000 1.239 335 L HN 0.036 nan 8.230 nan 0.000 0.406 336 A N 5.688 128.499 122.820 -0.015 0.000 2.425 336 A HA 0.599 4.921 4.320 0.003 0.000 0.242 336 A C -2.223 175.349 177.584 -0.019 0.000 1.077 336 A CA -0.953 51.070 52.037 -0.024 0.000 0.781 336 A CB -0.740 18.241 19.000 -0.033 0.000 1.020 336 A HN 0.673 nan 8.150 nan 0.000 0.494 337 P HA 0.068 nan 4.420 nan 0.000 0.257 337 P C -0.438 176.852 177.300 -0.017 0.000 1.162 337 P CA 1.007 64.096 63.100 -0.019 0.000 0.762 337 P CB 0.211 31.897 31.700 -0.023 0.000 0.753 338 S N 1.497 117.189 115.700 -0.013 0.000 2.537 338 S HA 0.709 5.181 4.470 0.003 0.000 0.271 338 S C 0.008 174.603 174.600 -0.010 0.000 1.148 338 S CA -0.800 57.393 58.200 -0.012 0.000 0.868 338 S CB 1.427 64.621 63.200 -0.010 0.000 1.115 338 S HN 0.453 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925