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 1j9t_1_C 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 PNLIGGHGDY 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 0.000 177.604 177.584 0.033 0.000 1.274 4 A CA 0.000 52.076 52.037 0.065 0.000 0.836 4 A CB 0.000 19.062 19.000 0.104 0.000 0.831 5 T N -0.309 114.248 114.554 0.005 0.000 2.816 5 T HA 0.599 4.949 4.350 0.001 0.000 0.282 5 T C 1.527 176.203 174.700 -0.040 0.000 0.993 5 T CA 0.359 62.453 62.100 -0.010 0.000 0.994 5 T CB 1.243 70.104 68.868 -0.011 0.000 1.025 5 T HN 2.026 nan 8.240 nan 0.000 0.529 6 A N 0.900 123.696 122.820 -0.041 0.000 1.940 6 A HA 0.142 4.463 4.320 0.001 0.000 0.219 6 A C 2.622 180.162 177.584 -0.074 0.000 1.176 6 A CA 1.924 53.922 52.037 -0.064 0.000 0.631 6 A CB -1.552 17.422 19.000 -0.044 0.000 0.814 6 A HN 1.227 nan 8.150 nan 0.000 0.446 7 A N -0.132 122.656 122.820 -0.052 0.000 1.873 7 A HA -0.140 4.181 4.320 0.001 0.000 0.215 7 A C 1.899 179.448 177.584 -0.058 0.000 1.186 7 A CA 1.524 53.532 52.037 -0.049 0.000 0.616 7 A CB -0.530 18.451 19.000 -0.033 0.000 0.823 7 A HN 0.629 nan 8.150 nan 0.000 0.442 8 E N -0.188 119.981 120.200 -0.052 0.000 2.110 8 E HA -0.161 4.190 4.350 0.001 0.000 0.193 8 E C 1.861 178.410 176.600 -0.086 0.000 0.988 8 E CA 1.261 57.632 56.400 -0.049 0.000 0.804 8 E CB -0.318 29.367 29.700 -0.025 0.000 0.745 8 E HN 0.699 nan 8.360 nan 0.000 0.458 9 I N 1.142 121.626 120.570 -0.144 0.000 2.252 9 I HA -0.222 3.949 4.170 0.001 0.000 0.245 9 I C 2.513 178.506 176.117 -0.207 0.000 1.102 9 I CA 0.836 61.973 61.300 -0.272 0.000 1.385 9 I CB -0.305 37.426 38.000 -0.448 0.000 1.064 9 I HN 0.067 nan 8.210 nan 0.000 0.414 10 A N 0.583 123.314 122.820 -0.148 0.000 2.125 10 A HA -0.049 4.272 4.320 0.001 0.000 0.219 10 A C 2.293 179.826 177.584 -0.084 0.000 1.156 10 A CA 1.692 53.663 52.037 -0.110 0.000 0.671 10 A CB -0.523 18.428 19.000 -0.082 0.000 0.794 10 A HN 0.456 nan 8.150 nan 0.000 0.459 11 A N -0.947 121.828 122.820 -0.076 0.000 2.238 11 A HA 0.479 4.800 4.320 0.001 0.000 0.210 11 A C 0.817 178.370 177.584 -0.051 0.000 1.179 11 A CA -0.326 51.679 52.037 -0.054 0.000 0.827 11 A CB -0.201 18.774 19.000 -0.042 0.000 0.856 11 A HN 0.407 nan 8.150 nan 0.000 0.488 12 L N 1.748 122.932 121.223 -0.065 0.000 2.467 12 L HA 0.197 4.537 4.340 0.001 0.000 0.270 12 L C -1.805 175.040 176.870 -0.043 0.000 1.205 12 L CA -1.630 53.182 54.840 -0.046 0.000 0.828 12 L CB 0.239 42.269 42.059 -0.048 0.000 1.101 12 L HN 0.175 nan 8.230 nan 0.000 0.479 13 P HA 0.175 nan 4.420 nan 0.000 0.271 13 P C -1.046 176.230 177.300 -0.040 0.000 1.218 13 P CA -0.217 62.863 63.100 -0.034 0.000 0.780 13 P CB 0.800 32.483 31.700 -0.028 0.000 0.901 14 R N 1.174 121.644 120.500 -0.049 0.000 2.720 14 R HA 0.526 4.867 4.340 0.001 0.000 0.272 14 R C -0.027 176.230 176.300 -0.071 0.000 0.991 14 R CA -0.742 55.321 56.100 -0.062 0.000 1.010 14 R CB 1.559 31.818 30.300 -0.068 0.000 1.141 14 R HN 0.534 nan 8.270 nan 0.000 0.494 15 Q N 1.840 121.581 119.800 -0.098 0.000 2.275 15 Q HA 0.209 4.550 4.340 0.001 0.000 0.258 15 Q C -1.531 174.355 176.000 -0.190 0.000 0.960 15 Q CA -0.562 55.171 55.803 -0.117 0.000 0.801 15 Q CB 1.699 30.379 28.738 -0.096 0.000 1.302 15 Q HN 0.386 nan 8.270 nan 0.000 0.433 16 K N 2.629 122.926 120.400 -0.171 0.000 2.276 16 K HA 0.372 4.693 4.320 0.001 0.000 0.285 16 K C -0.765 175.680 176.600 -0.259 0.000 1.062 16 K CA -0.330 55.828 56.287 -0.214 0.000 0.918 16 K CB 1.480 33.901 32.500 -0.133 0.000 1.055 16 K HN 0.337 nan 8.250 nan 0.000 0.477 17 V N 4.160 123.811 119.914 -0.438 0.000 2.472 17 V HA 0.124 4.244 4.120 0.001 0.000 0.290 17 V C -0.009 175.924 176.094 -0.267 0.000 1.037 17 V CA -0.790 61.238 62.300 -0.452 0.000 0.908 17 V CB 1.618 32.895 31.823 -0.910 0.000 0.985 17 V HN 0.733 nan 8.190 nan 0.000 0.454 18 E N 5.569 125.691 120.200 -0.130 0.000 2.113 18 E HA 0.431 4.781 4.350 0.001 0.000 0.273 18 E C -0.848 175.788 176.600 0.060 0.000 0.924 18 E CA -0.635 55.757 56.400 -0.015 0.000 0.764 18 E CB 1.536 31.242 29.700 0.010 0.000 1.104 18 E HN 0.498 nan 8.360 nan 0.000 0.406 19 L N 2.238 123.534 121.223 0.121 0.000 2.452 19 L HA 0.277 4.617 4.340 0.001 0.000 0.267 19 L C 0.549 177.544 176.870 0.208 0.000 1.188 19 L CA -0.762 54.208 54.840 0.217 0.000 0.821 19 L CB 0.897 43.094 42.059 0.231 0.000 1.102 19 L HN 0.494 nan 8.230 nan 0.000 0.470 20 V N -1.983 118.087 119.914 0.260 0.000 2.864 20 V HA 0.497 4.618 4.120 0.001 0.000 0.314 20 V C -0.621 175.625 176.094 0.253 0.000 1.073 20 V CA -1.141 61.296 62.300 0.229 0.000 0.956 20 V CB 1.886 33.850 31.823 0.235 0.000 1.023 20 V HN 0.528 nan 8.190 nan 0.000 0.435 21 D N 3.406 123.947 120.400 0.235 0.000 2.414 21 D HA 0.349 4.989 4.640 0.001 0.000 0.242 21 D C -2.427 174.031 176.300 0.264 0.000 1.129 21 D CA -0.923 53.213 54.000 0.227 0.000 0.885 21 D CB 0.909 41.822 40.800 0.188 0.000 1.198 21 D HN 0.505 nan 8.370 nan 0.000 0.437 22 P HA 0.065 nan 4.420 nan 0.000 0.270 22 P C -1.810 175.482 177.300 -0.013 0.000 1.223 22 P CA -0.851 62.311 63.100 0.102 0.000 0.785 22 P CB 0.228 31.933 31.700 0.010 0.000 0.923 23 P HA 0.027 nan 4.420 nan 0.000 0.249 23 P C -0.237 176.994 177.300 -0.116 0.000 1.229 23 P CA 0.397 63.367 63.100 -0.216 0.000 0.788 23 P CB 0.094 31.582 31.700 -0.353 0.000 1.072 24 F N 0.074 120.131 119.950 0.178 0.000 2.403 24 F HA 0.239 4.766 4.527 0.001 0.000 0.320 24 F C 1.101 176.984 175.800 0.138 0.000 1.176 24 F CA -0.485 57.597 58.000 0.136 0.000 1.206 24 F CB 0.514 39.581 39.000 0.112 0.000 1.235 24 F HN -0.358 nan 8.300 nan 0.000 0.565 25 V N 0.827 120.916 119.914 0.292 0.000 2.656 25 V HA 0.189 4.309 4.120 0.001 0.000 0.307 25 V C -0.071 176.141 176.094 0.197 0.000 1.051 25 V CA -1.098 61.312 62.300 0.183 0.000 0.893 25 V CB 1.446 33.313 31.823 0.072 0.000 0.999 25 V HN 0.798 nan 8.190 nan 0.000 0.426 26 H N 2.997 122.221 119.070 0.256 0.000 2.998 26 H HA 0.345 4.901 4.556 0.001 0.000 0.353 26 H C 0.282 175.803 175.328 0.321 0.000 1.099 26 H CA 0.096 56.292 56.048 0.246 0.000 1.393 26 H CB 0.795 30.699 29.762 0.237 0.000 1.343 26 H HN 0.810 nan 8.280 nan 0.000 0.609 27 A N 3.688 126.725 122.820 0.363 0.000 2.565 27 A HA 0.170 4.490 4.320 0.001 0.000 0.237 27 A C 0.220 178.019 177.584 0.358 0.000 1.053 27 A CA 0.637 52.810 52.037 0.226 0.000 0.755 27 A CB -0.330 18.750 19.000 0.133 0.000 0.980 27 A HN 1.065 nan 8.150 nan 0.000 0.506 28 H N -0.601 118.546 119.070 0.129 0.000 2.932 28 H HA 0.647 5.203 4.556 0.001 0.000 0.307 28 H C -1.375 174.016 175.328 0.106 0.000 1.391 28 H CA -0.185 55.952 56.048 0.149 0.000 1.130 28 H CB 0.790 30.622 29.762 0.118 0.000 1.836 28 H HN 0.629 nan 8.280 nan 0.000 0.522 29 S N -0.230 115.609 115.700 0.231 0.000 2.473 29 S HA 0.173 4.643 4.470 0.001 0.000 0.307 29 S C 0.761 175.530 174.600 0.282 0.000 1.094 29 S CA -0.498 57.768 58.200 0.110 0.000 1.070 29 S CB 1.722 64.960 63.200 0.064 0.000 1.019 29 S HN 0.642 nan 8.310 nan 0.000 0.480 30 Q N 2.038 121.900 119.800 0.104 0.000 2.050 30 Q HA -0.037 4.304 4.340 0.001 0.000 0.202 30 Q C 0.253 176.389 176.000 0.227 0.000 0.980 30 Q CA 1.188 57.053 55.803 0.104 0.000 0.840 30 Q CB -0.047 28.565 28.738 -0.209 0.000 0.898 30 Q HN 0.552 nan 8.270 nan 0.000 0.424 31 V N 1.305 121.276 119.914 0.095 0.000 2.509 31 V HA 0.292 4.412 4.120 0.001 0.000 0.284 31 V C -0.029 176.019 176.094 -0.078 0.000 1.047 31 V CA -0.667 61.661 62.300 0.046 0.000 0.952 31 V CB 1.147 32.959 31.823 -0.019 0.000 0.988 31 V HN 0.262 nan 8.190 nan 0.000 0.469 32 A N 4.345 126.991 122.820 -0.290 0.000 2.548 32 A HA 0.163 4.484 4.320 0.001 0.000 0.247 32 A C 0.435 177.856 177.584 -0.273 0.000 1.067 32 A CA 0.018 51.686 52.037 -0.615 0.000 0.757 32 A CB -0.202 18.509 19.000 -0.481 0.000 0.996 32 A HN 0.872 nan 8.150 nan 0.000 0.504 33 E N 2.023 122.084 120.200 -0.232 0.000 1.986 33 E HA 0.453 4.803 4.350 0.001 0.000 0.264 33 E C 0.662 177.204 176.600 -0.096 0.000 1.023 33 E CA 0.562 56.892 56.400 -0.116 0.000 0.834 33 E CB 0.390 30.047 29.700 -0.072 0.000 1.111 33 E HN 1.265 nan 8.360 nan 0.000 0.417 34 G N 1.997 110.748 108.800 -0.082 0.000 2.710 34 G HA2 -0.143 3.818 3.960 0.001 0.000 0.668 34 G HA3 -0.143 3.818 3.960 0.001 0.000 0.668 34 G C 0.284 175.150 174.900 -0.058 0.000 1.320 34 G CA -0.840 44.225 45.100 -0.058 0.000 0.860 34 G HN 0.620 nan 8.290 nan 0.000 0.538 35 G N -0.153 108.627 108.800 -0.034 0.000 2.611 35 G HA2 0.617 4.577 3.960 0.001 0.000 0.273 35 G HA3 0.617 4.577 3.960 0.001 0.000 0.273 35 G C -1.912 172.982 174.900 -0.010 0.000 1.305 35 G CA -0.134 44.954 45.100 -0.020 0.000 1.010 35 G HN 0.715 nan 8.290 nan 0.000 0.509 36 P HA 0.160 nan 4.420 nan 0.000 0.264 36 P C -0.365 176.973 177.300 0.063 0.000 1.179 36 P CA 0.529 63.658 63.100 0.049 0.000 0.763 36 P CB 0.448 32.200 31.700 0.086 0.000 0.806 37 K N -0.177 120.271 120.400 0.080 0.000 2.522 37 K HA 0.597 4.917 4.320 0.001 0.000 0.275 37 K C -1.573 175.082 176.600 0.092 0.000 1.006 37 K CA -1.108 55.215 56.287 0.059 0.000 0.890 37 K CB 1.055 33.561 32.500 0.010 0.000 1.475 37 K HN -0.024 nan 8.250 nan 0.000 0.441 38 V N 2.145 122.077 119.914 0.030 0.000 2.334 38 V HA 0.179 4.299 4.120 0.001 0.000 0.267 38 V C -0.407 175.659 176.094 -0.046 0.000 1.040 38 V CA -0.749 61.559 62.300 0.012 0.000 0.866 38 V CB 1.045 32.834 31.823 -0.058 0.000 1.019 38 V HN 0.499 nan 8.190 nan 0.000 0.468 39 V N 5.455 125.337 119.914 -0.053 0.000 2.461 39 V HA 0.309 4.430 4.120 0.001 0.000 0.275 39 V C 0.294 176.247 176.094 -0.234 0.000 1.047 39 V CA -0.549 61.654 62.300 -0.162 0.000 0.955 39 V CB 1.042 32.806 31.823 -0.099 0.000 0.988 39 V HN 0.885 nan 8.190 nan 0.000 0.471 40 E N 4.401 124.384 120.200 -0.363 0.000 2.191 40 E HA 0.661 5.012 4.350 0.001 0.000 0.278 40 E C -1.390 174.917 176.600 -0.490 0.000 0.972 40 E CA -0.296 55.936 56.400 -0.279 0.000 0.804 40 E CB 1.769 31.366 29.700 -0.170 0.000 1.110 40 E HN 0.534 nan 8.360 nan 0.000 0.394 41 F N 0.271 120.175 119.950 -0.077 0.000 2.588 41 F HA 0.473 5.000 4.527 0.001 0.000 0.314 41 F C 0.054 175.837 175.800 -0.029 0.000 1.069 41 F CA -0.717 57.244 58.000 -0.065 0.000 0.931 41 F CB 2.572 41.531 39.000 -0.068 0.000 1.260 41 F HN 0.169 nan 8.300 nan 0.000 0.465 42 T N 3.210 117.878 114.554 0.190 0.000 2.921 42 T HA 0.640 4.991 4.350 0.001 0.000 0.297 42 T C -0.811 173.964 174.700 0.126 0.000 1.013 42 T CA -0.634 61.539 62.100 0.122 0.000 0.990 42 T CB 1.219 70.131 68.868 0.073 0.000 1.023 42 T HN 0.405 nan 8.240 nan 0.000 0.447 43 M N 3.006 122.677 119.600 0.118 0.000 2.326 43 M HA 0.479 4.959 4.480 0.001 0.000 0.292 43 M C -1.104 175.270 176.300 0.123 0.000 1.081 43 M CA -0.966 54.413 55.300 0.132 0.000 0.919 43 M CB 2.481 35.173 32.600 0.154 0.000 1.634 43 M HN 0.240 nan 8.290 nan 0.000 0.451 44 V N 4.366 124.340 119.914 0.099 0.000 2.427 44 V HA 0.446 4.567 4.120 0.001 0.000 0.286 44 V C 0.095 176.205 176.094 0.028 0.000 1.034 44 V CA -0.599 61.736 62.300 0.060 0.000 0.893 44 V CB 1.662 33.511 31.823 0.044 0.000 0.982 44 V HN 0.707 nan 8.190 nan 0.000 0.452 45 I N 4.683 125.232 120.570 -0.034 0.000 2.441 45 I HA 0.290 4.460 4.170 0.001 0.000 0.287 45 I C 0.213 176.239 176.117 -0.151 0.000 1.049 45 I CA 0.034 61.227 61.300 -0.179 0.000 1.381 45 I CB 0.616 38.417 38.000 -0.331 0.000 1.409 45 I HN 0.546 nan 8.210 nan 0.000 0.523 46 E N 6.576 126.670 120.200 -0.175 0.000 2.216 46 E HA 0.305 4.656 4.350 0.001 0.000 0.260 46 E C -1.091 175.425 176.600 -0.140 0.000 0.880 46 E CA -0.530 55.803 56.400 -0.113 0.000 0.765 46 E CB 1.788 31.454 29.700 -0.057 0.000 1.174 46 E HN 0.514 nan 8.360 nan 0.000 0.417 47 E N 3.159 123.299 120.200 -0.101 0.000 2.130 47 E HA 0.257 4.608 4.350 0.001 0.000 0.284 47 E C -0.137 176.442 176.600 -0.036 0.000 1.018 47 E CA -0.263 56.092 56.400 -0.076 0.000 0.817 47 E CB 1.002 30.691 29.700 -0.019 0.000 1.078 47 E HN 0.341 nan 8.360 nan 0.000 0.396 48 K N 1.691 122.062 120.400 -0.049 0.000 2.556 48 K HA 0.422 4.743 4.320 0.001 0.000 0.274 48 K C -0.959 175.579 176.600 -0.103 0.000 0.966 48 K CA -1.088 55.168 56.287 -0.052 0.000 0.865 48 K CB 1.639 34.109 32.500 -0.050 0.000 1.444 48 K HN 0.039 nan 8.250 nan 0.000 0.433 49 K N 2.021 122.337 120.400 -0.141 0.000 2.249 49 K HA 0.360 4.681 4.320 0.001 0.000 0.280 49 K C -0.073 176.423 176.600 -0.173 0.000 1.033 49 K CA -0.499 55.647 56.287 -0.235 0.000 0.946 49 K CB 0.587 32.938 32.500 -0.248 0.000 1.005 49 K HN 0.620 nan 8.250 nan 0.000 0.469 50 I N -1.152 119.294 120.570 -0.206 0.000 2.689 50 I HA 0.420 4.590 4.170 0.001 0.000 0.299 50 I C -0.707 175.279 176.117 -0.217 0.000 1.059 50 I CA -1.279 59.916 61.300 -0.174 0.000 1.055 50 I CB 1.976 39.884 38.000 -0.153 0.000 1.243 50 I HN 0.075 nan 8.210 nan 0.000 0.425 51 V N 6.041 125.852 119.914 -0.171 0.000 2.350 51 V HA 0.260 4.380 4.120 0.001 0.000 0.276 51 V C 1.015 176.995 176.094 -0.190 0.000 1.028 51 V CA -0.379 61.815 62.300 -0.178 0.000 0.860 51 V CB 1.250 33.004 31.823 -0.116 0.000 0.990 51 V HN 0.840 nan 8.190 nan 0.000 0.453 52 I N 0.640 121.043 120.570 -0.279 0.000 3.860 52 I HA 0.368 4.538 4.170 0.001 0.000 0.319 52 I C 0.267 176.287 176.117 -0.162 0.000 1.279 52 I CA 0.122 61.262 61.300 -0.267 0.000 1.220 52 I CB 0.318 38.019 38.000 -0.497 0.000 1.027 52 I HN 0.666 nan 8.210 nan 0.000 0.428 53 D N -0.253 120.070 120.400 -0.128 0.000 2.664 53 D HA 0.107 4.747 4.640 0.001 0.000 0.292 53 D C -0.172 176.113 176.300 -0.025 0.000 1.214 53 D CA -0.357 53.622 54.000 -0.035 0.000 0.932 53 D CB 0.501 41.330 40.800 0.049 0.000 1.420 53 D HN 0.057 nan 8.370 nan 0.000 0.471 54 D N -1.021 119.379 120.400 0.000 0.000 2.363 54 D HA 0.143 4.783 4.640 0.001 0.000 0.226 54 D C 1.092 177.399 176.300 0.012 0.000 1.020 54 D CA 0.362 54.362 54.000 0.001 0.000 0.892 54 D CB -0.282 40.522 40.800 0.006 0.000 0.900 54 D HN 0.438 nan 8.370 nan 0.000 0.531 55 A N -0.205 122.632 122.820 0.027 0.000 2.345 55 A HA 0.589 4.909 4.320 0.001 0.000 0.225 55 A C 1.835 179.438 177.584 0.031 0.000 1.243 55 A CA 0.150 52.216 52.037 0.049 0.000 0.875 55 A CB -0.505 18.561 19.000 0.110 0.000 0.929 55 A HN 0.493 nan 8.150 nan 0.000 0.502 56 G N -0.598 108.198 108.800 -0.007 0.000 2.143 56 G HA2 -0.239 3.721 3.960 0.001 0.000 0.248 56 G HA3 -0.239 3.721 3.960 0.001 0.000 0.248 56 G C 0.340 175.208 174.900 -0.054 0.000 0.991 56 G CA 0.403 45.485 45.100 -0.029 0.000 0.689 56 G HN 0.589 nan 8.290 nan 0.000 0.522 57 T N 1.360 115.863 114.554 -0.083 0.000 2.867 57 T HA 0.387 4.738 4.350 0.001 0.000 0.297 57 T C 0.478 175.037 174.700 -0.236 0.000 0.989 57 T CA 0.621 62.622 62.100 -0.166 0.000 1.159 57 T CB 0.954 69.600 68.868 -0.371 0.000 0.928 57 T HN 0.493 nan 8.240 nan 0.000 0.538 58 E N 1.525 121.616 120.200 -0.181 0.000 2.212 58 E HA 0.654 5.005 4.350 0.001 0.000 0.270 58 E C -0.932 175.527 176.600 -0.235 0.000 0.956 58 E CA -0.912 55.363 56.400 -0.209 0.000 0.825 58 E CB 1.938 31.553 29.700 -0.143 0.000 1.167 58 E HN 0.233 nan 8.360 nan 0.000 0.400 59 V N 2.131 121.855 119.914 -0.317 0.000 2.808 59 V HA 0.108 4.229 4.120 0.001 0.000 0.308 59 V C -0.875 175.066 176.094 -0.256 0.000 1.099 59 V CA -0.790 61.331 62.300 -0.297 0.000 0.920 59 V CB 1.947 33.385 31.823 -0.643 0.000 1.014 59 V HN 0.698 nan 8.190 nan 0.000 0.425 60 H N 3.759 122.783 119.070 -0.075 0.000 3.067 60 H HA 0.452 5.009 4.556 0.001 0.000 0.265 60 H C 0.404 175.660 175.328 -0.119 0.000 1.234 60 H CA 0.174 56.184 56.048 -0.063 0.000 1.452 60 H CB 1.155 30.915 29.762 -0.003 0.000 1.527 60 H HN 0.781 nan 8.280 nan 0.000 0.486 61 A N 4.288 127.061 122.820 -0.078 0.000 2.340 61 A HA 0.431 4.751 4.320 0.001 0.000 0.268 61 A C 0.363 177.877 177.584 -0.117 0.000 1.100 61 A CA -0.416 51.576 52.037 -0.075 0.000 0.803 61 A CB 0.432 19.396 19.000 -0.061 0.000 1.043 61 A HN 0.735 nan 8.150 nan 0.000 0.488 62 M N 2.452 121.954 119.600 -0.163 0.000 2.006 62 M HA 0.454 4.935 4.480 0.001 0.000 0.314 62 M C -0.226 175.907 176.300 -0.278 0.000 0.926 62 M CA 0.056 55.185 55.300 -0.285 0.000 0.906 62 M CB 1.573 33.954 32.600 -0.365 0.000 1.422 62 M HN 0.739 nan 8.290 nan 0.000 0.397 63 A N 2.716 125.392 122.820 -0.240 0.000 2.318 63 A HA 0.821 5.141 4.320 0.001 0.000 0.324 63 A C -0.961 176.538 177.584 -0.141 0.000 1.170 63 A CA -0.502 51.453 52.037 -0.136 0.000 0.810 63 A CB 0.593 19.577 19.000 -0.027 0.000 1.198 63 A HN 0.645 nan 8.150 nan 0.000 0.484 64 F N 1.939 121.893 119.950 0.006 0.000 2.495 64 F HA 0.184 4.711 4.527 0.001 0.000 0.365 64 F C 1.460 177.295 175.800 0.058 0.000 1.090 64 F CA 1.125 59.148 58.000 0.039 0.000 1.235 64 F CB 0.398 39.489 39.000 0.152 0.000 1.119 64 F HN 0.847 nan 8.300 nan 0.000 0.562 65 N N 1.994 120.831 118.700 0.228 0.000 2.713 65 N HA -0.235 4.505 4.740 0.001 0.000 0.251 65 N C 0.936 176.515 175.510 0.115 0.000 1.117 65 N CA 1.346 54.492 53.050 0.161 0.000 0.770 65 N CB -1.032 37.569 38.487 0.189 0.000 1.137 65 N HN 1.126 nan 8.380 nan 0.000 0.566 66 G N -2.818 106.028 108.800 0.076 0.000 2.179 66 G HA2 -0.298 3.662 3.960 0.001 0.000 0.260 66 G HA3 -0.298 3.662 3.960 0.001 0.000 0.260 66 G C 0.180 175.113 174.900 0.055 0.000 0.977 66 G CA 1.427 46.553 45.100 0.045 0.000 0.641 66 G HN 1.354 nan 8.290 nan 0.000 0.533 67 T N -2.941 111.667 114.554 0.090 0.000 2.907 67 T HA 0.749 5.099 4.350 0.001 0.000 0.290 67 T C -0.732 174.022 174.700 0.091 0.000 1.066 67 T CA -0.478 61.673 62.100 0.085 0.000 1.012 67 T CB 3.045 71.976 68.868 0.105 0.000 1.184 67 T HN 0.879 nan 8.240 nan 0.000 0.522 68 V N 3.327 123.281 119.914 0.066 0.000 2.447 68 V HA 0.485 4.605 4.120 0.001 0.000 0.292 68 V C -2.158 173.941 176.094 0.009 0.000 1.021 68 V CA -1.735 60.601 62.300 0.060 0.000 0.850 68 V CB 1.561 33.439 31.823 0.093 0.000 1.005 68 V HN 0.857 nan 8.190 nan 0.000 0.426 69 P HA 0.254 nan 4.420 nan 0.000 0.279 69 P C 0.332 177.711 177.300 0.132 0.000 1.282 69 P CA -0.015 63.100 63.100 0.026 0.000 0.788 69 P CB 1.049 32.730 31.700 -0.031 0.000 1.139 70 G N 0.132 109.042 108.800 0.183 0.000 2.636 70 G HA2 0.318 4.279 3.960 0.001 0.000 0.246 70 G HA3 0.318 4.279 3.960 0.001 0.000 0.246 70 G C -2.255 172.831 174.900 0.310 0.000 1.216 70 G CA -1.007 44.273 45.100 0.301 0.000 0.854 70 G HN 0.428 nan 8.290 nan 0.000 0.572 71 P HA 0.120 nan 4.420 nan 0.000 0.272 71 P C -0.457 176.976 177.300 0.222 0.000 1.230 71 P CA -0.523 62.753 63.100 0.292 0.000 0.788 71 P CB 1.206 33.058 31.700 0.254 0.000 0.949 72 L N 2.538 123.837 121.223 0.127 0.000 2.290 72 L HA 0.302 4.642 4.340 0.001 0.000 0.284 72 L C 0.161 177.063 176.870 0.054 0.000 1.078 72 L CA 0.040 54.823 54.840 -0.095 0.000 0.815 72 L CB -0.022 41.876 42.059 -0.269 0.000 1.162 72 L HN 0.289 nan 8.230 nan 0.000 0.435 73 M N 5.218 124.797 119.600 -0.035 0.000 2.238 73 M HA 0.465 4.946 4.480 0.001 0.000 0.350 73 M C -1.027 175.303 176.300 0.050 0.000 1.138 73 M CA -0.663 54.556 55.300 -0.135 0.000 1.040 73 M CB 1.750 33.835 32.600 -0.859 0.000 1.639 73 M HN 0.288 nan 8.290 nan 0.000 0.451 74 V N 4.442 124.599 119.914 0.406 0.000 2.448 74 V HA 0.751 4.872 4.120 0.001 0.000 0.295 74 V C -0.220 176.044 176.094 0.283 0.000 1.025 74 V CA -0.684 61.689 62.300 0.122 0.000 0.859 74 V CB 1.667 33.313 31.823 -0.296 0.000 0.988 74 V HN 0.770 nan 8.190 nan 0.000 0.431 75 V N 1.922 121.895 119.914 0.098 0.000 3.103 75 V HA 0.751 4.871 4.120 0.001 0.000 0.311 75 V C -1.148 174.917 176.094 -0.047 0.000 1.322 75 V CA -0.829 61.548 62.300 0.128 0.000 1.063 75 V CB 2.329 34.216 31.823 0.106 0.000 1.090 75 V HN 0.823 nan 8.190 nan 0.000 0.462 76 H N -0.314 118.790 119.070 0.058 0.000 2.710 76 H HA 0.587 5.143 4.556 0.001 0.000 0.361 76 H C -0.266 175.072 175.328 0.017 0.000 1.175 76 H CA -0.249 55.830 56.048 0.051 0.000 1.206 76 H CB 1.292 31.080 29.762 0.043 0.000 1.750 76 H HN 0.916 nan 8.280 nan 0.000 0.553 77 Q N 1.089 120.977 119.800 0.146 0.000 2.286 77 Q HA -0.067 4.273 4.340 0.001 0.000 0.290 77 Q C -0.462 175.546 176.000 0.013 0.000 1.049 77 Q CA 0.543 56.386 55.803 0.067 0.000 0.923 77 Q CB 0.132 28.920 28.738 0.083 0.000 1.183 77 Q HN 0.707 nan 8.270 nan 0.000 0.383 78 D N 1.747 122.101 120.400 -0.076 0.000 2.981 78 D HA -0.154 4.486 4.640 0.001 0.000 0.203 78 D C -0.939 175.218 176.300 -0.239 0.000 1.049 78 D CA 1.083 54.984 54.000 -0.165 0.000 1.003 78 D CB -0.616 40.137 40.800 -0.079 0.000 1.085 78 D HN 0.601 nan 8.370 nan 0.000 0.432 79 D N -0.988 119.312 120.400 -0.166 0.000 2.423 79 D HA 0.357 4.998 4.640 0.001 0.000 0.255 79 D C 0.221 176.336 176.300 -0.308 0.000 1.174 79 D CA 0.062 54.002 54.000 -0.100 0.000 1.008 79 D CB 0.366 41.169 40.800 0.006 0.000 1.101 79 D HN -0.014 nan 8.370 nan 0.000 0.516 80 Y N 0.042 120.264 120.300 -0.130 0.000 2.377 80 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 80 Y C 0.026 175.741 175.900 -0.307 0.000 1.011 80 Y CA -0.793 57.171 58.100 -0.226 0.000 1.093 80 Y CB 1.455 39.820 38.460 -0.157 0.000 1.201 80 Y HN 0.091 nan 8.280 nan 0.000 0.455 81 L N 3.724 124.652 121.223 -0.492 0.000 2.265 81 L HA 0.473 4.814 4.340 0.001 0.000 0.289 81 L C -0.604 176.026 176.870 -0.399 0.000 1.033 81 L CA -0.388 54.149 54.840 -0.505 0.000 0.814 81 L CB 0.893 42.335 42.059 -1.028 0.000 1.203 81 L HN 0.721 nan 8.230 nan 0.000 0.423 82 E N 5.918 126.046 120.200 -0.121 0.000 2.141 82 E HA 0.294 4.644 4.350 0.001 0.000 0.259 82 E C -1.594 175.028 176.600 0.037 0.000 0.883 82 E CA -0.554 55.812 56.400 -0.056 0.000 0.744 82 E CB 1.321 30.995 29.700 -0.043 0.000 1.150 82 E HN 0.564 nan 8.360 nan 0.000 0.420 83 L N 4.487 125.742 121.223 0.054 0.000 2.296 83 L HA 0.476 4.816 4.340 0.001 0.000 0.286 83 L C -0.847 176.090 176.870 0.112 0.000 1.023 83 L CA -0.312 54.604 54.840 0.127 0.000 0.812 83 L CB 1.744 43.913 42.059 0.182 0.000 1.223 83 L HN 0.541 nan 8.230 nan 0.000 0.421 84 T N 6.073 120.689 114.554 0.104 0.000 2.743 84 T HA 0.371 4.722 4.350 0.001 0.000 0.292 84 T C -0.358 174.401 174.700 0.098 0.000 0.972 84 T CA -0.230 61.921 62.100 0.084 0.000 0.967 84 T CB 0.967 69.872 68.868 0.062 0.000 0.926 84 T HN 0.358 nan 8.240 nan 0.000 0.459 85 L N 5.798 127.083 121.223 0.103 0.000 2.307 85 L HA 0.682 5.023 4.340 0.001 0.000 0.284 85 L C -1.067 175.861 176.870 0.096 0.000 1.023 85 L CA -0.498 54.413 54.840 0.117 0.000 0.810 85 L CB 0.801 42.947 42.059 0.145 0.000 1.231 85 L HN 0.590 nan 8.230 nan 0.000 0.423 86 I N 4.388 125.010 120.570 0.086 0.000 2.509 86 I HA 0.399 4.569 4.170 0.001 0.000 0.293 86 I C -0.573 175.576 176.117 0.054 0.000 1.020 86 I CA -0.609 60.730 61.300 0.065 0.000 1.088 86 I CB 1.869 39.901 38.000 0.053 0.000 1.267 86 I HN 0.544 nan 8.210 nan 0.000 0.430 87 N N 7.590 126.324 118.700 0.058 0.000 2.706 87 N HA 0.416 5.156 4.740 0.001 0.000 0.240 87 N C -2.760 172.780 175.510 0.051 0.000 1.039 87 N CA -2.203 50.886 53.050 0.065 0.000 0.888 87 N CB 1.128 39.681 38.487 0.110 0.000 1.128 87 N HN 0.120 nan 8.380 nan 0.000 0.512 88 P HA -0.015 nan 4.420 nan 0.000 0.265 88 P C 0.583 177.901 177.300 0.031 0.000 1.187 88 P CA 0.174 63.291 63.100 0.028 0.000 0.766 88 P CB 0.507 32.218 31.700 0.018 0.000 0.820 89 E N 0.996 121.211 120.200 0.026 0.000 2.267 89 E HA -0.216 4.134 4.350 0.001 0.000 0.197 89 E C 0.979 177.592 176.600 0.023 0.000 0.998 89 E CA 1.703 58.117 56.400 0.023 0.000 0.830 89 E CB -0.904 28.808 29.700 0.019 0.000 0.751 89 E HN 0.485 nan 8.360 nan 0.000 0.491 90 T N -1.078 113.489 114.554 0.022 0.000 2.867 90 T HA -0.076 4.275 4.350 0.001 0.000 0.268 90 T C 0.983 175.699 174.700 0.026 0.000 1.057 90 T CA 0.432 62.544 62.100 0.021 0.000 1.136 90 T CB -0.358 68.521 68.868 0.017 0.000 0.874 90 T HN 0.010 nan 8.240 nan 0.000 0.466 91 N N 2.163 120.882 118.700 0.032 0.000 2.371 91 N HA 0.174 4.914 4.740 0.001 0.000 0.243 91 N C 1.306 176.840 175.510 0.039 0.000 1.287 91 N CA 0.844 53.923 53.050 0.048 0.000 0.911 91 N CB 1.083 39.622 38.487 0.087 0.000 1.142 91 N HN 0.576 nan 8.380 nan 0.000 0.451 92 T N -2.967 111.608 114.554 0.035 0.000 3.003 92 T HA 0.347 4.698 4.350 0.001 0.000 0.261 92 T C 0.592 175.276 174.700 -0.028 0.000 1.003 92 T CA -0.068 62.038 62.100 0.010 0.000 0.917 92 T CB 0.013 68.892 68.868 0.018 0.000 1.084 92 T HN 0.209 nan 8.240 nan 0.000 0.522 93 L N 1.252 122.427 121.223 -0.080 0.000 2.319 93 L HA 0.639 4.980 4.340 0.001 0.000 0.267 93 L C -0.003 176.595 176.870 -0.454 0.000 1.011 93 L CA -1.375 53.310 54.840 -0.259 0.000 0.818 93 L CB 2.124 43.947 42.059 -0.394 0.000 1.316 93 L HN 0.166 nan 8.230 nan 0.000 0.432 94 M N 1.540 120.928 119.600 -0.353 0.000 2.250 94 M HA 0.326 4.806 4.480 0.001 0.000 0.344 94 M C -1.146 174.880 176.300 -0.456 0.000 1.150 94 M CA 0.147 55.296 55.300 -0.251 0.000 1.147 94 M CB 0.485 33.038 32.600 -0.079 0.000 1.498 94 M HN 0.518 nan 8.290 nan 0.000 0.461 95 H N 2.339 121.431 119.070 0.036 0.000 2.977 95 H HA 0.607 5.164 4.556 0.001 0.000 0.350 95 H C -1.088 174.279 175.328 0.064 0.000 1.238 95 H CA -0.791 55.277 56.048 0.033 0.000 1.124 95 H CB 1.807 31.525 29.762 -0.074 0.000 1.866 95 H HN 0.853 nan 8.280 nan 0.000 0.550 96 N N 0.469 119.312 118.700 0.238 0.000 3.449 96 N HA 0.346 5.087 4.740 0.001 0.000 0.312 96 N C -1.524 174.122 175.510 0.226 0.000 1.557 96 N CA -0.606 52.556 53.050 0.187 0.000 0.864 96 N CB 2.043 40.607 38.487 0.130 0.000 1.799 96 N HN 0.637 nan 8.380 nan 0.000 0.554 97 I N -0.477 120.162 120.570 0.115 0.000 2.722 97 I HA 0.346 4.517 4.170 0.001 0.000 0.292 97 I C -1.956 174.057 176.117 -0.173 0.000 1.267 97 I CA -0.483 60.796 61.300 -0.036 0.000 1.036 97 I CB 2.037 39.893 38.000 -0.239 0.000 1.281 97 I HN 0.616 nan 8.210 nan 0.000 0.423 98 D N 6.993 127.196 120.400 -0.328 0.000 2.481 98 D HA 0.350 4.990 4.640 0.001 0.000 0.246 98 D C -1.634 174.451 176.300 -0.358 0.000 1.109 98 D CA -0.078 53.754 54.000 -0.281 0.000 0.845 98 D CB 0.962 41.563 40.800 -0.331 0.000 1.160 98 D HN 0.221 nan 8.370 nan 0.000 0.534 99 F N 2.993 122.814 119.950 -0.214 0.000 2.371 99 F HA 0.271 4.799 4.527 0.001 0.000 0.363 99 F C 1.848 177.548 175.800 -0.167 0.000 1.122 99 F CA -0.538 57.315 58.000 -0.244 0.000 1.129 99 F CB 1.136 39.829 39.000 -0.512 0.000 1.173 99 F HN 0.515 nan 8.300 nan 0.000 0.489 100 H N 1.883 120.976 119.070 0.038 0.000 2.489 100 H HA -0.124 4.433 4.556 0.001 0.000 0.293 100 H C 1.930 177.198 175.328 -0.100 0.000 1.066 100 H CA 0.609 56.689 56.048 0.053 0.000 1.305 100 H CB 0.447 30.336 29.762 0.212 0.000 1.386 100 H HN 0.762 nan 8.280 nan 0.000 0.551 101 A N 1.132 123.805 122.820 -0.246 0.000 2.067 101 A HA 0.222 4.543 4.320 0.001 0.000 0.217 101 A C 1.532 178.688 177.584 -0.714 0.000 1.156 101 A CA 0.572 52.011 52.037 -0.996 0.000 0.683 101 A CB -0.112 18.295 19.000 -0.988 0.000 0.808 101 A HN 0.341 nan 8.150 nan 0.000 0.455 102 A N -0.819 121.530 122.820 -0.785 0.000 2.259 102 A HA 0.596 4.916 4.320 0.001 0.000 0.278 102 A C 0.077 177.442 177.584 -0.365 0.000 1.107 102 A CA 0.075 51.587 52.037 -0.876 0.000 0.828 102 A CB 0.259 18.456 19.000 -1.338 0.000 1.111 102 A HN 0.213 nan 8.150 nan 0.000 0.498 103 T N 0.108 114.522 114.554 -0.233 0.000 2.890 103 T HA 0.661 5.012 4.350 0.001 0.000 0.295 103 T C -0.106 174.555 174.700 -0.064 0.000 0.993 103 T CA 0.469 62.503 62.100 -0.110 0.000 0.979 103 T CB 0.941 69.771 68.868 -0.064 0.000 0.967 103 T HN 2.223 nan 8.240 nan 0.000 0.441 104 G N 1.864 110.636 108.800 -0.048 0.000 2.539 104 G HA2 0.428 4.389 3.960 0.001 0.000 0.686 104 G HA3 0.428 4.389 3.960 0.001 0.000 0.686 104 G C 0.151 175.044 174.900 -0.013 0.000 1.258 104 G CA -0.278 44.810 45.100 -0.019 0.000 0.846 104 G HN 1.797 nan 8.290 nan 0.000 0.647 105 A N -0.175 122.647 122.820 0.004 0.000 2.462 105 A HA 0.092 4.413 4.320 0.001 0.000 0.294 105 A C 1.517 179.109 177.584 0.012 0.000 1.461 105 A CA 1.722 53.767 52.037 0.013 0.000 0.765 105 A CB -1.806 17.209 19.000 0.025 0.000 1.071 105 A HN 2.536 nan 8.150 nan 0.000 0.401 106 L N -3.487 117.740 121.223 0.007 0.000 3.717 106 L HA -0.280 4.060 4.340 0.001 0.000 0.414 106 L C 1.587 178.459 176.870 0.002 0.000 1.228 106 L CA 0.797 55.644 54.840 0.011 0.000 0.918 106 L CB -1.995 40.079 42.059 0.025 0.000 1.865 106 L HN 2.357 nan 8.230 nan 0.000 0.922 107 G N -1.674 107.114 108.800 -0.021 0.000 2.148 107 G HA2 0.036 3.996 3.960 0.001 0.000 0.254 107 G HA3 0.036 3.996 3.960 0.001 0.000 0.254 107 G C 1.112 176.007 174.900 -0.009 0.000 0.981 107 G CA 0.666 45.739 45.100 -0.046 0.000 0.670 107 G HN 1.847 nan 8.290 nan 0.000 0.528 108 G N -1.906 106.905 108.800 0.019 0.000 2.201 108 G HA2 0.129 4.089 3.960 0.001 0.000 0.212 108 G HA3 0.129 4.089 3.960 0.001 0.000 0.212 108 G C 1.908 176.848 174.900 0.067 0.000 0.994 108 G CA 1.059 46.205 45.100 0.077 0.000 0.644 108 G HN 1.836 nan 8.290 nan 0.000 0.508 109 G N 0.786 109.605 108.800 0.033 0.000 2.422 109 G HA2 0.203 4.163 3.960 0.001 0.000 0.218 109 G HA3 0.203 4.163 3.960 0.001 0.000 0.218 109 G C 1.716 176.646 174.900 0.049 0.000 1.146 109 G CA 1.828 46.950 45.100 0.036 0.000 0.769 109 G HN 1.448 nan 8.290 nan 0.000 0.547 110 G N 0.299 109.125 108.800 0.043 0.000 2.484 110 G HA2 0.046 4.007 3.960 0.001 0.000 0.218 110 G HA3 0.046 4.007 3.960 0.001 0.000 0.218 110 G C 1.523 176.450 174.900 0.046 0.000 1.130 110 G CA 0.301 45.426 45.100 0.041 0.000 0.784 110 G HN 0.441 nan 8.290 nan 0.000 0.543 111 L N 0.805 122.061 121.223 0.055 0.000 2.640 111 L HA 0.185 4.525 4.340 0.001 0.000 0.230 111 L C 1.842 178.755 176.870 0.071 0.000 1.123 111 L CA 0.887 55.763 54.840 0.060 0.000 0.900 111 L CB 0.452 42.550 42.059 0.065 0.000 1.146 111 L HN 0.249 nan 8.230 nan 0.000 0.484 112 T N -4.726 109.875 114.554 0.079 0.000 3.228 112 T HA 0.210 4.561 4.350 0.001 0.000 0.278 112 T C 0.341 175.095 174.700 0.089 0.000 1.014 112 T CA -0.450 61.705 62.100 0.091 0.000 0.904 112 T CB -0.100 68.836 68.868 0.114 0.000 1.110 112 T HN 0.099 nan 8.240 nan 0.000 0.541 113 E N 2.675 122.919 120.200 0.073 0.000 2.220 113 E HA 0.344 4.695 4.350 0.001 0.000 0.272 113 E C 0.009 176.647 176.600 0.062 0.000 1.099 113 E CA -0.186 56.255 56.400 0.069 0.000 0.907 113 E CB 0.503 30.234 29.700 0.052 0.000 1.022 113 E HN 0.702 nan 8.360 nan 0.000 0.428 114 I N 0.469 121.082 120.570 0.072 0.000 2.498 114 I HA 0.408 4.579 4.170 0.001 0.000 0.290 114 I C -0.392 175.754 176.117 0.049 0.000 1.032 114 I CA -0.984 60.354 61.300 0.063 0.000 1.073 114 I CB 1.613 39.660 38.000 0.078 0.000 1.251 114 I HN 0.198 nan 8.210 nan 0.000 0.426 115 N N 5.377 124.095 118.700 0.031 0.000 2.434 115 N HA 0.406 5.146 4.740 0.001 0.000 0.266 115 N C -2.618 172.909 175.510 0.028 0.000 1.223 115 N CA -1.390 51.667 53.050 0.013 0.000 0.972 115 N CB 0.635 39.126 38.487 0.007 0.000 1.207 115 N HN 0.438 nan 8.380 nan 0.000 0.525 116 P HA 0.051 nan 4.420 nan 0.000 0.263 116 P C 0.346 177.663 177.300 0.028 0.000 1.195 116 P CA 0.896 64.016 63.100 0.034 0.000 0.762 116 P CB 0.472 32.186 31.700 0.024 0.000 0.799 117 G N 1.828 110.648 108.800 0.033 0.000 2.179 117 G HA2 -0.173 3.787 3.960 0.001 0.000 0.220 117 G HA3 -0.173 3.787 3.960 0.001 0.000 0.220 117 G C -0.053 174.864 174.900 0.029 0.000 0.990 117 G CA -0.375 44.741 45.100 0.027 0.000 0.646 117 G HN 0.525 nan 8.290 nan 0.000 0.517 118 E N -0.025 120.197 120.200 0.036 0.000 2.281 118 E HA 0.683 5.033 4.350 0.001 0.000 0.262 118 E C -0.037 176.591 176.600 0.047 0.000 0.933 118 E CA -0.790 55.633 56.400 0.039 0.000 0.809 118 E CB 1.654 31.377 29.700 0.039 0.000 1.242 118 E HN 0.483 nan 8.360 nan 0.000 0.418 119 K N -0.542 119.886 120.400 0.047 0.000 2.533 119 K HA 0.692 5.012 4.320 0.001 0.000 0.272 119 K C -1.146 175.487 176.600 0.055 0.000 0.985 119 K CA -0.779 55.541 56.287 0.054 0.000 0.876 119 K CB 2.420 34.949 32.500 0.047 0.000 1.452 119 K HN 0.414 nan 8.250 nan 0.000 0.439 120 T N 0.500 115.093 114.554 0.065 0.000 2.853 120 T HA 0.563 4.913 4.350 0.001 0.000 0.311 120 T C -1.701 173.042 174.700 0.071 0.000 1.307 120 T CA -0.833 61.307 62.100 0.066 0.000 1.019 120 T CB 1.041 69.954 68.868 0.075 0.000 1.264 120 T HN 0.574 nan 8.240 nan 0.000 0.497 121 I N 3.644 124.252 120.570 0.064 0.000 2.439 121 I HA 0.499 4.670 4.170 0.001 0.000 0.285 121 I C -1.130 175.029 176.117 0.071 0.000 1.021 121 I CA -0.893 60.444 61.300 0.063 0.000 1.091 121 I CB 1.790 39.813 38.000 0.038 0.000 1.242 121 I HN 0.420 nan 8.210 nan 0.000 0.439 122 L N 7.380 128.661 121.223 0.096 0.000 2.329 122 L HA 0.627 4.967 4.340 0.001 0.000 0.279 122 L C -0.600 176.320 176.870 0.082 0.000 1.014 122 L CA -0.174 54.736 54.840 0.116 0.000 0.814 122 L CB 1.574 43.749 42.059 0.192 0.000 1.257 122 L HN 0.600 nan 8.230 nan 0.000 0.424 123 R N 4.588 125.134 120.500 0.076 0.000 2.513 123 R HA 0.631 4.971 4.340 0.001 0.000 0.301 123 R C -1.846 174.526 176.300 0.119 0.000 0.968 123 R CA -0.558 55.556 56.100 0.023 0.000 0.872 123 R CB 1.188 31.493 30.300 0.009 0.000 1.177 123 R HN 0.668 nan 8.270 nan 0.000 0.444 124 F N 0.790 120.717 119.950 -0.038 0.000 2.613 124 F HA 0.522 5.049 4.527 0.000 0.000 0.314 124 F C -1.237 174.516 175.800 -0.078 0.000 1.075 124 F CA -1.280 56.687 58.000 -0.057 0.000 0.945 124 F CB 1.332 40.233 39.000 -0.165 0.000 1.310 124 F HN 0.276 nan 8.300 nan 0.000 0.467 125 K N 2.171 122.626 120.400 0.091 0.000 2.262 125 K HA 0.660 4.980 4.320 0.001 0.000 0.282 125 K C -0.298 176.250 176.600 -0.086 0.000 1.066 125 K CA -0.586 55.518 56.287 -0.305 0.000 0.901 125 K CB 1.170 33.443 32.500 -0.378 0.000 1.089 125 K HN 0.942 nan 8.250 nan 0.000 0.476 126 A N 4.056 126.755 122.820 -0.202 0.000 3.026 126 A HA 0.026 4.346 4.320 0.001 0.000 0.272 126 A C 1.166 178.697 177.584 -0.089 0.000 1.782 126 A CA -0.046 51.949 52.037 -0.070 0.000 1.451 126 A CB -0.865 18.066 19.000 -0.116 0.000 1.081 126 A HN 0.924 nan 8.150 nan 0.000 0.611 127 T N -1.545 112.963 114.554 -0.076 0.000 3.035 127 T HA 0.045 4.396 4.350 0.001 0.000 0.268 127 T C 0.648 175.345 174.700 -0.006 0.000 1.109 127 T CA 0.929 62.996 62.100 -0.054 0.000 1.119 127 T CB -0.201 68.639 68.868 -0.046 0.000 0.900 127 T HN 0.514 nan 8.240 nan 0.000 0.503 128 K N 2.703 123.102 120.400 -0.001 0.000 2.323 128 K HA 0.448 4.768 4.320 0.001 0.000 0.259 128 K C -2.960 173.779 176.600 0.230 0.000 0.947 128 K CA -2.501 53.852 56.287 0.111 0.000 0.819 128 K CB 2.143 34.737 32.500 0.157 0.000 1.109 128 K HN 0.113 nan 8.250 nan 0.000 0.429 129 P HA 0.294 nan 4.420 nan 0.000 0.284 129 P C -0.166 177.177 177.300 0.072 0.000 1.253 129 P CA 0.044 63.300 63.100 0.260 0.000 0.800 129 P CB 1.547 33.408 31.700 0.268 0.000 0.961 130 G N 1.021 109.709 108.800 -0.186 0.000 2.369 130 G HA2 0.256 4.216 3.960 0.001 0.000 0.295 130 G HA3 0.256 4.216 3.960 0.001 0.000 0.295 130 G C -1.131 173.320 174.900 -0.749 0.000 1.298 130 G CA -0.331 44.004 45.100 -1.275 0.000 0.940 130 G HN 0.500 nan 8.290 nan 0.000 0.536 131 V N -1.899 117.478 119.914 -0.895 0.000 2.481 131 V HA 0.912 5.033 4.120 0.001 0.000 0.286 131 V C -0.408 175.370 176.094 -0.527 0.000 1.042 131 V CA -0.905 61.157 62.300 -0.396 0.000 0.928 131 V CB 0.770 32.448 31.823 -0.241 0.000 0.986 131 V HN 0.798 nan 8.190 nan 0.000 0.462 132 F N 1.720 121.625 119.950 -0.075 0.000 2.576 132 F HA 0.691 5.219 4.527 0.001 0.000 0.313 132 F C 0.092 175.872 175.800 -0.033 0.000 1.078 132 F CA -1.138 56.861 58.000 -0.002 0.000 0.921 132 F CB 2.217 41.252 39.000 0.058 0.000 1.232 132 F HN 0.381 nan 8.300 nan 0.000 0.459 133 V N 2.087 122.064 119.914 0.104 0.000 2.834 133 V HA 0.243 4.363 4.120 0.001 0.000 0.301 133 V C -0.942 175.012 176.094 -0.233 0.000 1.066 133 V CA -0.341 61.871 62.300 -0.147 0.000 1.052 133 V CB 1.178 32.864 31.823 -0.228 0.000 1.021 133 V HN 0.648 nan 8.190 nan 0.000 0.480 134 Y N 2.465 122.593 120.300 -0.287 0.000 2.492 134 Y HA 0.854 5.405 4.550 0.001 0.000 0.346 134 Y C -0.745 174.970 175.900 -0.308 0.000 0.997 134 Y CA -1.556 56.259 58.100 -0.475 0.000 1.025 134 Y CB 1.227 39.259 38.460 -0.713 0.000 1.263 134 Y HN 0.873 nan 8.280 nan 0.000 0.454 135 H N 0.321 119.367 119.070 -0.040 0.000 3.003 135 H HA 0.502 5.059 4.556 0.001 0.000 0.327 135 H C -1.488 173.992 175.328 0.254 0.000 1.353 135 H CA -1.481 54.653 56.048 0.143 0.000 1.142 135 H CB 0.791 30.578 29.762 0.042 0.000 1.864 135 H HN 1.112 nan 8.280 nan 0.000 0.529 136 C N 1.785 121.401 119.300 0.526 0.000 2.662 136 C HA 0.705 5.165 4.460 0.001 0.000 0.420 136 C C 0.799 176.017 174.990 0.379 0.000 1.314 136 C CA 0.712 59.965 59.018 0.390 0.000 1.963 136 C CB -1.364 26.567 27.740 0.317 0.000 2.686 136 C HN 0.920 nan 8.230 nan 0.000 0.609 137 A N 7.843 130.802 122.820 0.232 0.000 3.300 137 A HA 0.499 4.819 4.320 0.001 0.000 0.300 137 A C -2.657 174.999 177.584 0.120 0.000 1.099 137 A CA -0.708 51.449 52.037 0.199 0.000 0.846 137 A CB 0.372 19.460 19.000 0.146 0.000 1.255 137 A HN 0.803 nan 8.150 nan 0.000 0.519 138 P HA 0.372 nan 4.420 nan 0.000 0.285 138 P C -2.942 174.366 177.300 0.015 0.000 1.259 138 P CA -1.632 61.493 63.100 0.042 0.000 0.794 138 P CB 0.864 32.572 31.700 0.014 0.000 0.940 139 P HA 0.152 nan 4.420 nan 0.000 0.268 139 P C 0.957 178.257 177.300 -0.001 0.000 1.282 139 P CA 1.106 64.216 63.100 0.017 0.000 0.880 139 P CB -0.261 31.451 31.700 0.019 0.000 0.971 140 G N 3.128 111.926 108.800 -0.004 0.000 2.428 140 G HA2 -0.171 3.789 3.960 0.001 0.000 0.199 140 G HA3 -0.171 3.789 3.960 0.001 0.000 0.199 140 G C 0.322 175.209 174.900 -0.022 0.000 1.005 140 G CA -0.378 44.714 45.100 -0.013 0.000 0.671 140 G HN 0.400 nan 8.290 nan 0.000 0.485 141 M N 2.176 121.738 119.600 -0.063 0.000 3.114 141 M HA 0.436 4.916 4.480 0.001 0.000 0.386 141 M C 1.615 177.818 176.300 -0.161 0.000 1.417 141 M CA -0.442 54.806 55.300 -0.088 0.000 0.785 141 M CB 0.206 32.703 32.600 -0.171 0.000 1.413 141 M HN 0.078 nan 8.290 nan 0.000 0.498 142 V N 2.181 122.076 119.914 -0.031 0.000 2.221 142 V HA -0.115 4.006 4.120 0.001 0.000 0.240 142 V C -0.215 175.923 176.094 0.072 0.000 1.041 142 V CA 1.847 64.159 62.300 0.020 0.000 0.991 142 V CB -1.921 29.942 31.823 0.065 0.000 0.634 142 V HN 0.283 nan 8.190 nan 0.000 0.450 143 P HA -0.266 nan 4.420 nan 0.000 0.216 143 P C 1.529 178.943 177.300 0.191 0.000 1.154 143 P CA 2.361 65.511 63.100 0.083 0.000 0.865 143 P CB -0.255 31.466 31.700 0.036 0.000 0.789 144 W N 1.372 122.710 121.300 0.064 0.000 2.315 144 W HA -0.208 4.453 4.660 0.001 0.000 0.323 144 W C 2.671 179.358 176.519 0.281 0.000 1.233 144 W CA 2.022 59.469 57.345 0.171 0.000 1.267 144 W CB -1.614 28.020 29.460 0.289 0.000 1.160 144 W HN 0.136 nan 8.180 nan 0.000 0.474 145 H N -1.485 117.599 119.070 0.024 0.000 2.353 145 H HA -0.180 4.376 4.556 0.001 0.000 0.300 145 H C 2.160 177.454 175.328 -0.057 0.000 1.090 145 H CA 1.685 57.642 56.048 -0.151 0.000 1.327 145 H CB -0.477 29.281 29.762 -0.006 0.000 1.383 145 H HN -0.006 nan 8.280 nan 0.000 0.508 146 V N 1.262 121.270 119.914 0.156 0.000 2.287 146 V HA -0.216 3.904 4.120 0.001 0.000 0.248 146 V C 2.457 178.578 176.094 0.045 0.000 1.053 146 V CA 1.836 64.184 62.300 0.079 0.000 1.027 146 V CB -0.444 31.372 31.823 -0.013 0.000 0.646 146 V HN 0.431 nan 8.190 nan 0.000 0.447 147 V N -2.837 117.127 119.914 0.084 0.000 3.636 147 V HA 0.169 4.290 4.120 0.001 0.000 0.279 147 V C 1.400 177.617 176.094 0.204 0.000 1.263 147 V CA 1.168 63.544 62.300 0.127 0.000 1.182 147 V CB -0.175 31.813 31.823 0.275 0.000 0.955 147 V HN 0.390 nan 8.190 nan 0.000 0.443 148 S N 0.713 116.479 115.700 0.111 0.000 2.554 148 S HA 0.524 4.995 4.470 0.001 0.000 0.226 148 S C 1.537 176.237 174.600 0.165 0.000 0.980 148 S CA 0.551 58.825 58.200 0.124 0.000 0.939 148 S CB 0.552 63.625 63.200 -0.212 0.000 0.832 148 S HN 1.253 nan 8.310 nan 0.000 0.486 149 G N 1.715 110.578 108.800 0.105 0.000 2.159 149 G HA2 -0.243 3.717 3.960 0.001 0.000 0.227 149 G HA3 -0.243 3.717 3.960 0.001 0.000 0.227 149 G C 0.165 175.093 174.900 0.047 0.000 0.986 149 G CA -0.001 45.137 45.100 0.064 0.000 0.651 149 G HN 0.469 nan 8.290 nan 0.000 0.523 150 M N 1.677 121.299 119.600 0.036 0.000 3.422 150 M HA 0.424 4.905 4.480 0.001 0.000 0.248 150 M C 0.245 176.749 176.300 0.340 0.000 1.433 150 M CA 0.092 55.438 55.300 0.076 0.000 1.592 150 M CB -0.576 31.960 32.600 -0.107 0.000 1.078 150 M HN 0.575 nan 8.290 nan 0.000 0.578 151 N N 0.238 119.113 118.700 0.292 0.000 2.859 151 N HA 0.857 5.598 4.740 0.001 0.000 0.250 151 N C -0.851 174.535 175.510 -0.205 0.000 1.341 151 N CA -0.867 52.241 53.050 0.096 0.000 0.881 151 N CB 1.308 39.812 38.487 0.030 0.000 1.516 151 N HN 0.203 nan 8.380 nan 0.000 0.503 152 G N -0.735 107.553 108.800 -0.853 0.000 2.793 152 G HA2 0.917 4.878 3.960 0.001 0.000 0.248 152 G HA3 0.917 4.878 3.960 0.001 0.000 0.248 152 G C -1.736 172.565 174.900 -0.999 0.000 1.198 152 G CA -0.281 44.244 45.100 -0.958 0.000 0.865 152 G HN 1.140 nan 8.290 nan 0.000 0.534 153 A N -1.013 121.290 122.820 -0.861 0.000 2.610 153 A HA 0.807 5.127 4.320 0.001 0.000 0.291 153 A C -1.183 176.330 177.584 -0.118 0.000 1.086 153 A CA -0.083 51.711 52.037 -0.405 0.000 0.677 153 A CB 1.118 19.855 19.000 -0.439 0.000 1.278 153 A HN 1.957 nan 8.150 nan 0.000 0.414 154 I N -1.924 118.675 120.570 0.048 0.000 2.969 154 I HA 0.855 5.025 4.170 0.001 0.000 0.307 154 I C -0.848 175.304 176.117 0.058 0.000 1.149 154 I CA -1.100 60.239 61.300 0.066 0.000 1.008 154 I CB 2.322 40.425 38.000 0.172 0.000 1.232 154 I HN 0.804 nan 8.210 nan 0.000 0.435 155 M N 4.723 124.332 119.600 0.014 0.000 2.253 155 M HA 0.579 5.060 4.480 0.001 0.000 0.314 155 M C -1.906 174.437 176.300 0.071 0.000 1.019 155 M CA -0.689 54.634 55.300 0.038 0.000 0.932 155 M CB 1.913 34.493 32.600 -0.034 0.000 1.606 155 M HN 0.542 nan 8.290 nan 0.000 0.430 156 V N 6.793 126.809 119.914 0.169 0.000 2.275 156 V HA 0.336 4.456 4.120 0.001 0.000 0.272 156 V C -0.104 176.107 176.094 0.195 0.000 1.028 156 V CA -0.576 61.807 62.300 0.139 0.000 0.810 156 V CB 0.647 32.578 31.823 0.181 0.000 1.043 156 V HN 0.825 nan 8.190 nan 0.000 0.453 157 L N 6.796 128.029 121.223 0.017 0.000 2.417 157 L HA 0.351 4.692 4.340 0.001 0.000 0.268 157 L C -2.104 174.808 176.870 0.070 0.000 1.158 157 L CA -1.533 53.302 54.840 -0.009 0.000 0.819 157 L CB 0.904 42.793 42.059 -0.284 0.000 1.112 157 L HN 0.352 nan 8.230 nan 0.000 0.458 158 P HA 0.075 nan 4.420 nan 0.000 0.269 158 P C -0.002 177.411 177.300 0.189 0.000 1.209 158 P CA -0.402 62.769 63.100 0.117 0.000 0.776 158 P CB 0.501 32.235 31.700 0.057 0.000 0.876 159 R N 2.716 123.315 120.500 0.166 0.000 2.117 159 R HA -0.164 4.176 4.340 0.001 0.000 0.243 159 R C 1.361 177.722 176.300 0.102 0.000 1.143 159 R CA 1.511 57.694 56.100 0.139 0.000 0.968 159 R CB -0.869 29.460 30.300 0.048 0.000 0.863 159 R HN 0.638 nan 8.270 nan 0.000 0.444 160 E N 0.839 121.098 120.200 0.098 0.000 2.437 160 E HA 0.121 4.471 4.350 0.001 0.000 0.189 160 E C 0.619 177.318 176.600 0.165 0.000 1.054 160 E CA 0.555 57.024 56.400 0.115 0.000 0.874 160 E CB -0.187 29.575 29.700 0.103 0.000 1.011 160 E HN 0.277 nan 8.360 nan 0.000 0.474 161 G N 0.979 109.845 108.800 0.110 0.000 2.693 161 G HA2 -0.247 3.714 3.960 0.001 0.000 0.226 161 G HA3 -0.247 3.714 3.960 0.001 0.000 0.226 161 G C -0.532 174.329 174.900 -0.066 0.000 1.354 161 G CA -0.203 44.896 45.100 -0.002 0.000 0.873 161 G HN 0.230 nan 8.290 nan 0.000 0.562 162 L N 0.439 121.518 121.223 -0.240 0.000 2.379 162 L HA 0.746 5.087 4.340 0.001 0.000 0.269 162 L C 0.438 177.098 176.870 -0.349 0.000 1.084 162 L CA -0.723 53.930 54.840 -0.311 0.000 0.802 162 L CB 1.492 43.297 42.059 -0.424 0.000 1.175 162 L HN 0.716 nan 8.230 nan 0.000 0.448 163 H N -1.414 117.579 119.070 -0.129 0.000 2.980 163 H HA 0.297 4.854 4.556 0.001 0.000 0.367 163 H C -0.950 174.344 175.328 -0.057 0.000 1.206 163 H CA -1.011 54.971 56.048 -0.110 0.000 1.126 163 H CB 1.316 31.036 29.762 -0.070 0.000 1.838 163 H HN 0.627 nan 8.280 nan 0.000 0.552 164 D N -0.231 120.113 120.400 -0.094 0.000 2.376 164 D HA 0.149 4.789 4.640 0.001 0.000 0.268 164 D C 1.630 177.938 176.300 0.012 0.000 1.252 164 D CA -0.180 53.709 54.000 -0.184 0.000 1.041 164 D CB -0.089 40.509 40.800 -0.336 0.000 1.109 164 D HN 0.633 nan 8.370 nan 0.000 0.552 165 G N -1.453 107.358 108.800 0.019 0.000 2.534 165 G HA2 -0.165 3.796 3.960 0.001 0.000 0.217 165 G HA3 -0.165 3.796 3.960 0.001 0.000 0.217 165 G C 1.006 175.926 174.900 0.033 0.000 1.128 165 G CA 0.298 45.423 45.100 0.042 0.000 0.784 165 G HN 0.327 nan 8.290 nan 0.000 0.542 166 K N -0.504 119.910 120.400 0.025 0.000 2.358 166 K HA 0.380 4.700 4.320 0.001 0.000 0.197 166 K C 1.364 177.975 176.600 0.018 0.000 1.025 166 K CA 0.466 56.764 56.287 0.018 0.000 1.104 166 K CB 0.739 33.248 32.500 0.016 0.000 0.855 166 K HN 0.204 nan 8.250 nan 0.000 0.531 167 G N 0.744 109.564 108.800 0.034 0.000 2.157 167 G HA2 -0.227 3.733 3.960 0.001 0.000 0.239 167 G HA3 -0.227 3.733 3.960 0.001 0.000 0.239 167 G C -0.362 174.629 174.900 0.151 0.000 0.982 167 G CA -0.342 44.786 45.100 0.046 0.000 0.650 167 G HN 0.054 nan 8.290 nan 0.000 0.527 168 K N 0.857 121.300 120.400 0.073 0.000 2.218 168 K HA 0.701 5.021 4.320 0.001 0.000 0.276 168 K C 0.695 177.244 176.600 -0.085 0.000 1.022 168 K CA 0.234 56.527 56.287 0.010 0.000 0.946 168 K CB 1.250 33.716 32.500 -0.057 0.000 1.000 168 K HN 0.738 nan 8.250 nan 0.000 0.468 169 A N 3.451 126.150 122.820 -0.202 0.000 2.425 169 A HA 0.367 4.688 4.320 0.001 0.000 0.249 169 A C -0.214 177.113 177.584 -0.427 0.000 1.084 169 A CA -0.351 51.366 52.037 -0.533 0.000 0.781 169 A CB -0.067 18.679 19.000 -0.424 0.000 1.019 169 A HN 0.630 nan 8.150 nan 0.000 0.490 170 L N 2.932 123.849 121.223 -0.511 0.000 2.353 170 L HA 0.347 4.687 4.340 0.001 0.000 0.270 170 L C -0.368 176.334 176.870 -0.281 0.000 1.003 170 L CA -0.158 54.341 54.840 -0.569 0.000 0.862 170 L CB 1.717 43.239 42.059 -0.895 0.000 1.221 170 L HN 0.694 nan 8.230 nan 0.000 0.430 171 T N 1.691 116.208 114.554 -0.061 0.000 2.770 171 T HA 0.441 4.791 4.350 0.001 0.000 0.283 171 T C -0.558 174.304 174.700 0.270 0.000 0.988 171 T CA -0.401 61.701 62.100 0.002 0.000 0.957 171 T CB 0.548 69.362 68.868 -0.090 0.000 0.930 171 T HN 0.287 nan 8.240 nan 0.000 0.443 172 Y N 0.710 121.189 120.300 0.298 0.000 2.320 172 Y HA 0.545 5.096 4.550 0.001 0.000 0.324 172 Y C 0.648 176.575 175.900 0.046 0.000 1.190 172 Y CA -1.294 56.901 58.100 0.160 0.000 1.215 172 Y CB 0.648 39.167 38.460 0.099 0.000 1.221 172 Y HN 0.427 nan 8.280 nan 0.000 0.486 173 D N 1.545 122.051 120.400 0.177 0.000 2.216 173 D HA 0.030 4.671 4.640 0.001 0.000 0.208 173 D C -0.172 176.214 176.300 0.143 0.000 0.960 173 D CA 1.125 55.185 54.000 0.100 0.000 0.861 173 D CB 0.355 41.195 40.800 0.066 0.000 0.985 173 D HN 0.589 nan 8.370 nan 0.000 0.493 174 K N 0.116 120.624 120.400 0.180 0.000 2.477 174 K HA 0.620 4.941 4.320 0.001 0.000 0.255 174 K C -0.934 175.653 176.600 -0.021 0.000 0.952 174 K CA -0.667 55.658 56.287 0.063 0.000 0.826 174 K CB 3.321 35.803 32.500 -0.029 0.000 1.331 174 K HN -0.116 nan 8.250 nan 0.000 0.437 175 I N 1.468 121.925 120.570 -0.188 0.000 2.619 175 I HA 0.448 4.619 4.170 0.001 0.000 0.292 175 I C -1.878 174.044 176.117 -0.325 0.000 1.100 175 I CA -0.734 60.410 61.300 -0.260 0.000 1.043 175 I CB 1.342 39.193 38.000 -0.249 0.000 1.239 175 I HN 0.582 nan 8.210 nan 0.000 0.420 176 Y N 6.122 126.415 120.300 -0.012 0.000 2.512 176 Y HA 0.442 4.993 4.550 0.001 0.000 0.348 176 Y C -1.202 174.702 175.900 0.006 0.000 0.990 176 Y CA -0.588 57.483 58.100 -0.048 0.000 1.033 176 Y CB 1.890 40.280 38.460 -0.118 0.000 1.259 176 Y HN 0.433 nan 8.280 nan 0.000 0.461 177 Y N 2.498 122.811 120.300 0.021 0.000 2.345 177 Y HA 0.681 5.232 4.550 0.001 0.000 0.331 177 Y C -1.565 174.252 175.900 -0.138 0.000 0.959 177 Y CA -1.838 56.232 58.100 -0.050 0.000 1.204 177 Y CB 0.855 39.294 38.460 -0.036 0.000 1.135 177 Y HN 0.354 nan 8.280 nan 0.000 0.477 178 V N 6.429 126.049 119.914 -0.490 0.000 2.328 178 V HA 0.555 4.676 4.120 0.001 0.000 0.278 178 V C 0.503 176.026 176.094 -0.952 0.000 1.021 178 V CA -0.422 61.421 62.300 -0.762 0.000 0.838 178 V CB 1.115 32.494 31.823 -0.741 0.000 0.999 178 V HN 0.994 nan 8.190 nan 0.000 0.447 179 G N 3.550 111.796 108.800 -0.924 0.000 2.319 179 G HA2 0.522 4.483 3.960 0.001 0.000 0.308 179 G HA3 0.522 4.483 3.960 0.001 0.000 0.308 179 G C -0.487 174.247 174.900 -0.277 0.000 1.117 179 G CA -0.322 44.427 45.100 -0.585 0.000 0.903 179 G HN 0.719 nan 8.290 nan 0.000 0.436 180 E N 1.544 121.658 120.200 -0.142 0.000 2.197 180 E HA 0.412 4.762 4.350 0.001 0.000 0.281 180 E C -0.645 175.920 176.600 -0.058 0.000 0.995 180 E CA -0.652 55.796 56.400 0.080 0.000 0.808 180 E CB 1.170 31.048 29.700 0.297 0.000 1.093 180 E HN 0.365 nan 8.360 nan 0.000 0.394 181 Q N 3.595 123.301 119.800 -0.157 0.000 2.330 181 Q HA 0.212 4.552 4.340 0.001 0.000 0.269 181 Q C -1.775 173.935 176.000 -0.483 0.000 1.022 181 Q CA -0.833 54.740 55.803 -0.383 0.000 0.796 181 Q CB 1.352 29.720 28.738 -0.617 0.000 1.271 181 Q HN 0.543 nan 8.270 nan 0.000 0.450 182 D N 3.291 123.449 120.400 -0.403 0.000 2.274 182 D HA 0.310 4.950 4.640 0.001 0.000 0.239 182 D C -0.861 175.170 176.300 -0.448 0.000 1.104 182 D CA -0.170 53.620 54.000 -0.351 0.000 0.840 182 D CB 0.442 41.154 40.800 -0.146 0.000 1.100 182 D HN 0.223 nan 8.370 nan 0.000 0.477 183 F N 1.082 120.862 119.950 -0.283 0.000 2.492 183 F HA 0.362 4.890 4.527 0.001 0.000 0.327 183 F C -0.447 175.101 175.800 -0.421 0.000 1.079 183 F CA -1.063 56.822 58.000 -0.191 0.000 0.967 183 F CB 1.550 40.459 39.000 -0.152 0.000 1.169 183 F HN 0.188 nan 8.300 nan 0.000 0.472 184 Y N 1.820 122.312 120.300 0.320 0.000 2.749 184 Y HA 0.487 5.037 4.550 0.001 0.000 0.343 184 Y C -0.603 175.439 175.900 0.236 0.000 1.015 184 Y CA -1.067 57.178 58.100 0.240 0.000 1.270 184 Y CB 0.860 39.426 38.460 0.175 0.000 1.097 184 Y HN 0.154 nan 8.280 nan 0.000 0.571 185 V N 4.468 124.577 119.914 0.325 0.000 2.406 185 V HA 0.338 4.459 4.120 0.001 0.000 0.272 185 V C -2.127 174.219 176.094 0.421 0.000 1.043 185 V CA -2.262 60.229 62.300 0.318 0.000 0.915 185 V CB 1.032 32.943 31.823 0.146 0.000 0.988 185 V HN 0.409 nan 8.190 nan 0.000 0.466 186 P HA 0.331 nan 4.420 nan 0.000 0.269 186 P C -0.414 177.046 177.300 0.267 0.000 1.215 186 P CA -0.126 63.149 63.100 0.292 0.000 0.780 186 P CB 0.636 32.522 31.700 0.311 0.000 0.898 187 R N 0.852 121.426 120.500 0.123 0.000 2.888 187 R HA 0.458 4.799 4.340 0.001 0.000 0.266 187 R C -0.424 175.875 176.300 -0.003 0.000 1.020 187 R CA -0.870 55.225 56.100 -0.007 0.000 0.963 187 R CB 1.066 31.274 30.300 -0.153 0.000 1.197 187 R HN 0.477 nan 8.270 nan 0.000 0.481 188 D N -0.442 119.935 120.400 -0.039 0.000 2.432 188 D HA 0.056 4.696 4.640 0.001 0.000 0.258 188 D C 0.381 176.659 176.300 -0.037 0.000 1.146 188 D CA -0.607 53.377 54.000 -0.027 0.000 1.015 188 D CB 0.601 41.381 40.800 -0.034 0.000 1.107 188 D HN 0.313 nan 8.370 nan 0.000 0.529 189 E N -0.334 119.851 120.200 -0.026 0.000 2.396 189 E HA -0.171 4.180 4.350 0.001 0.000 0.200 189 E C 0.375 176.954 176.600 -0.036 0.000 1.023 189 E CA 0.703 57.088 56.400 -0.026 0.000 0.857 189 E CB -0.584 29.106 29.700 -0.017 0.000 0.775 189 E HN 0.549 nan 8.360 nan 0.000 0.525 190 N N -0.428 118.245 118.700 -0.044 0.000 2.270 190 N HA 0.106 4.847 4.740 0.001 0.000 0.198 190 N C 0.705 176.171 175.510 -0.073 0.000 1.117 190 N CA 0.254 53.275 53.050 -0.049 0.000 0.845 190 N CB 0.820 39.282 38.487 -0.041 0.000 0.980 190 N HN 0.169 nan 8.380 nan 0.000 0.486 191 G N 1.845 110.587 108.800 -0.096 0.000 2.143 191 G HA2 -0.315 3.645 3.960 0.001 0.000 0.248 191 G HA3 -0.315 3.645 3.960 0.001 0.000 0.248 191 G C 0.033 174.788 174.900 -0.242 0.000 0.991 191 G CA 0.127 45.135 45.100 -0.154 0.000 0.689 191 G HN 0.344 nan 8.290 nan 0.000 0.522 192 K N 0.012 120.300 120.400 -0.186 0.000 2.156 192 K HA 0.558 4.878 4.320 0.001 0.000 0.271 192 K C -0.031 176.460 176.600 -0.182 0.000 0.995 192 K CA -0.938 55.241 56.287 -0.180 0.000 0.890 192 K CB 0.574 33.032 32.500 -0.070 0.000 1.073 192 K HN 0.121 nan 8.250 nan 0.000 0.454 193 Y N 2.988 123.304 120.300 0.026 0.000 2.526 193 Y HA 0.006 4.557 4.550 0.001 0.000 0.330 193 Y C 0.536 176.436 175.900 -0.001 0.000 1.156 193 Y CA 0.168 58.294 58.100 0.043 0.000 1.419 193 Y CB 0.589 39.090 38.460 0.068 0.000 1.250 193 Y HN 0.333 nan 8.280 nan 0.000 0.540 194 K N 3.981 124.462 120.400 0.135 0.000 2.154 194 K HA 0.369 4.689 4.320 0.001 0.000 0.264 194 K C -0.568 175.933 176.600 -0.165 0.000 1.008 194 K CA -0.784 55.454 56.287 -0.082 0.000 0.937 194 K CB 0.844 33.236 32.500 -0.180 0.000 1.002 194 K HN 0.513 nan 8.250 nan 0.000 0.469 195 K N 1.586 121.775 120.400 -0.351 0.000 2.267 195 K HA 0.408 4.728 4.320 0.001 0.000 0.246 195 K C -1.241 175.099 176.600 -0.434 0.000 0.954 195 K CA -0.804 55.354 56.287 -0.215 0.000 0.824 195 K CB 1.378 33.834 32.500 -0.074 0.000 1.167 195 K HN 0.396 nan 8.250 nan 0.000 0.431 196 Y N 0.005 120.426 120.300 0.202 0.000 2.477 196 Y HA 0.158 4.708 4.550 0.001 0.000 0.347 196 Y C 0.810 176.880 175.900 0.283 0.000 0.981 196 Y CA -0.791 57.432 58.100 0.204 0.000 1.033 196 Y CB 2.001 40.546 38.460 0.142 0.000 1.245 196 Y HN 0.636 nan 8.280 nan 0.000 0.455 197 E N 1.485 121.855 120.200 0.285 0.000 2.358 197 E HA 0.225 4.575 4.350 0.001 0.000 0.195 197 E C -0.083 176.640 176.600 0.206 0.000 1.010 197 E CA 0.632 57.159 56.400 0.213 0.000 0.856 197 E CB 0.354 30.128 29.700 0.123 0.000 0.795 197 E HN 0.528 nan 8.360 nan 0.000 0.504 198 A N -0.011 122.847 122.820 0.064 0.000 2.572 198 A HA 0.407 4.727 4.320 0.001 0.000 0.295 198 A C -2.377 174.920 177.584 -0.479 0.000 1.072 198 A CA -1.352 50.636 52.037 -0.081 0.000 0.691 198 A CB 1.104 20.105 19.000 0.002 0.000 1.291 198 A HN -0.223 nan 8.150 nan 0.000 0.404 199 P HA -0.165 nan 4.420 nan 0.000 0.214 199 P C 1.735 179.084 177.300 0.083 0.000 1.169 199 P CA 2.600 65.548 63.100 -0.252 0.000 0.908 199 P CB 0.183 31.889 31.700 0.010 0.000 0.791 200 G N -0.468 108.407 108.800 0.126 0.000 2.462 200 G HA2 -0.262 3.698 3.960 0.001 0.000 0.220 200 G HA3 -0.262 3.698 3.960 0.001 0.000 0.220 200 G C 1.074 175.958 174.900 -0.027 0.000 1.121 200 G CA 0.952 46.107 45.100 0.092 0.000 0.758 200 G HN 0.191 nan 8.290 nan 0.000 0.559 201 D N 0.938 121.303 120.400 -0.057 0.000 2.182 201 D HA -0.041 4.600 4.640 0.001 0.000 0.201 201 D C 2.479 178.646 176.300 -0.221 0.000 0.986 201 D CA 1.257 55.233 54.000 -0.040 0.000 0.847 201 D CB -0.206 40.647 40.800 0.089 0.000 0.942 201 D HN 0.383 nan 8.370 nan 0.000 0.467 202 A N -0.892 121.621 122.820 -0.512 0.000 2.308 202 A HA 0.056 4.376 4.320 0.001 0.000 0.217 202 A C 1.639 178.988 177.584 -0.392 0.000 1.216 202 A CA -0.275 51.194 52.037 -0.948 0.000 0.864 202 A CB -0.508 17.697 19.000 -1.325 0.000 0.902 202 A HN 0.248 nan 8.150 nan 0.000 0.499 203 Y N 0.975 121.015 120.300 -0.433 0.000 2.070 203 Y HA -0.303 4.248 4.550 0.001 0.000 0.280 203 Y C 2.289 177.923 175.900 -0.444 0.000 1.148 203 Y CA 2.528 60.216 58.100 -0.686 0.000 1.125 203 Y CB -0.166 37.747 38.460 -0.912 0.000 0.975 203 Y HN 0.482 nan 8.280 nan 0.000 0.492 204 E N -0.198 119.794 120.200 -0.346 0.000 2.097 204 E HA -0.278 4.073 4.350 0.001 0.000 0.196 204 E C 1.611 178.048 176.600 -0.271 0.000 1.000 204 E CA 1.873 58.090 56.400 -0.305 0.000 0.804 204 E CB -0.186 29.461 29.700 -0.088 0.000 0.740 204 E HN 0.574 nan 8.360 nan 0.000 0.454 205 D N -0.456 119.836 120.400 -0.180 0.000 2.117 205 D HA -0.101 4.539 4.640 0.001 0.000 0.198 205 D C 1.954 178.204 176.300 -0.082 0.000 0.982 205 D CA 1.591 55.550 54.000 -0.068 0.000 0.828 205 D CB -0.593 40.245 40.800 0.064 0.000 0.967 205 D HN 0.177 nan 8.370 nan 0.000 0.464 206 T N 0.635 115.100 114.554 -0.148 0.000 2.746 206 T HA -0.093 4.258 4.350 0.001 0.000 0.267 206 T C 2.254 176.871 174.700 -0.138 0.000 1.039 206 T CA 0.762 62.831 62.100 -0.053 0.000 1.142 206 T CB -0.352 68.541 68.868 0.042 0.000 0.866 206 T HN -0.029 nan 8.240 nan 0.000 0.444 207 V N 1.701 121.391 119.914 -0.374 0.000 2.332 207 V HA -0.207 3.913 4.120 0.001 0.000 0.248 207 V C 2.512 178.490 176.094 -0.194 0.000 1.055 207 V CA 1.707 63.794 62.300 -0.356 0.000 1.038 207 V CB -0.567 30.932 31.823 -0.540 0.000 0.651 207 V HN 0.459 nan 8.190 nan 0.000 0.450 208 K N -0.081 120.229 120.400 -0.150 0.000 2.097 208 K HA -0.156 4.164 4.320 0.001 0.000 0.206 208 K C 2.021 178.609 176.600 -0.019 0.000 1.049 208 K CA 1.623 57.866 56.287 -0.073 0.000 0.933 208 K CB -0.113 32.359 32.500 -0.047 0.000 0.717 208 K HN 0.376 nan 8.250 nan 0.000 0.442 209 V N 1.358 121.285 119.914 0.022 0.000 2.379 209 V HA -0.230 3.890 4.120 0.001 0.000 0.245 209 V C 2.315 178.473 176.094 0.106 0.000 1.044 209 V CA 1.652 64.022 62.300 0.117 0.000 1.036 209 V CB -0.360 31.595 31.823 0.220 0.000 0.664 209 V HN 0.368 nan 8.190 nan 0.000 0.453 210 M N -0.659 118.903 119.600 -0.064 0.000 2.202 210 M HA -0.181 4.300 4.480 0.001 0.000 0.262 210 M C 2.354 178.534 176.300 -0.200 0.000 1.063 210 M CA 1.722 56.795 55.300 -0.377 0.000 1.097 210 M CB -0.460 31.893 32.600 -0.412 0.000 1.382 210 M HN 0.161 nan 8.290 nan 0.000 0.413 211 R N -0.180 120.259 120.500 -0.101 0.000 2.193 211 R HA -0.098 4.243 4.340 0.001 0.000 0.229 211 R C 2.197 178.490 176.300 -0.012 0.000 1.110 211 R CA 1.720 57.785 56.100 -0.058 0.000 0.988 211 R CB -0.461 29.809 30.300 -0.050 0.000 0.871 211 R HN 0.517 nan 8.270 nan 0.000 0.458 212 T N -1.919 112.651 114.554 0.026 0.000 3.085 212 T HA 0.058 4.409 4.350 0.001 0.000 0.263 212 T C 1.107 175.858 174.700 0.084 0.000 1.127 212 T CA 0.208 62.343 62.100 0.058 0.000 1.103 212 T CB -0.101 68.819 68.868 0.086 0.000 0.921 212 T HN 0.292 nan 8.240 nan 0.000 0.510 213 L N 0.292 121.571 121.223 0.093 0.000 4.179 213 L HA -0.144 4.196 4.340 0.001 0.000 0.418 213 L C -0.486 176.520 176.870 0.225 0.000 1.168 213 L CA 0.676 55.598 54.840 0.136 0.000 0.972 213 L CB -2.826 39.278 42.059 0.074 0.000 2.005 213 L HN 0.396 nan 8.230 nan 0.000 0.935 214 T N 0.819 115.535 114.554 0.269 0.000 2.912 214 T HA 0.413 4.763 4.350 0.001 0.000 0.326 214 T C -2.058 172.728 174.700 0.144 0.000 1.080 214 T CA -1.007 61.198 62.100 0.174 0.000 1.000 214 T CB 1.769 70.699 68.868 0.103 0.000 1.008 214 T HN 0.013 nan 8.240 nan 0.000 0.473 215 P HA 0.107 nan 4.420 nan 0.000 0.269 215 P C 1.007 178.192 177.300 -0.191 0.000 1.215 215 P CA -0.201 62.587 63.100 -0.521 0.000 0.780 215 P CB 0.839 32.177 31.700 -0.603 0.000 0.898 216 T N -1.449 113.043 114.554 -0.104 0.000 3.054 216 T HA 0.040 4.391 4.350 0.001 0.000 0.259 216 T C 0.252 174.816 174.700 -0.228 0.000 1.092 216 T CA 0.760 62.862 62.100 0.004 0.000 1.121 216 T CB -0.477 68.562 68.868 0.285 0.000 0.912 216 T HN 0.521 nan 8.240 nan 0.000 0.489 217 H N -0.803 118.199 119.070 -0.113 0.000 2.930 217 H HA 0.715 5.271 4.556 0.001 0.000 0.371 217 H C -1.524 173.717 175.328 -0.145 0.000 1.169 217 H CA -0.869 55.122 56.048 -0.095 0.000 1.157 217 H CB 2.302 32.049 29.762 -0.025 0.000 1.789 217 H HN 0.017 nan 8.280 nan 0.000 0.547 218 V N 3.124 123.000 119.914 -0.063 0.000 2.488 218 V HA 0.486 4.607 4.120 0.001 0.000 0.293 218 V C -0.618 175.328 176.094 -0.248 0.000 1.027 218 V CA -0.736 61.458 62.300 -0.178 0.000 0.862 218 V CB 1.342 33.040 31.823 -0.209 0.000 1.008 218 V HN 0.689 nan 8.190 nan 0.000 0.428 219 V N 1.156 120.938 119.914 -0.220 0.000 3.102 219 V HA 0.796 4.916 4.120 0.001 0.000 0.312 219 V C -1.201 174.802 176.094 -0.152 0.000 1.135 219 V CA -0.865 61.283 62.300 -0.252 0.000 1.022 219 V CB 2.541 34.337 31.823 -0.045 0.000 1.056 219 V HN 0.399 nan 8.190 nan 0.000 0.436 220 F N 0.983 120.857 119.950 -0.127 0.000 2.450 220 F HA 0.569 5.097 4.527 0.001 0.000 0.332 220 F C 1.208 176.913 175.800 -0.159 0.000 1.093 220 F CA -0.873 57.022 58.000 -0.174 0.000 1.003 220 F CB 0.653 39.551 39.000 -0.170 0.000 1.151 220 F HN 0.925 nan 8.300 nan 0.000 0.474 221 N N 1.403 120.100 118.700 -0.004 0.000 2.721 221 N HA -0.245 4.495 4.740 0.001 0.000 0.249 221 N C 1.054 176.563 175.510 -0.002 0.000 1.072 221 N CA 0.580 53.594 53.050 -0.060 0.000 0.710 221 N CB -0.668 37.769 38.487 -0.084 0.000 0.993 221 N HN 1.166 nan 8.380 nan 0.000 0.547 222 G N -1.975 106.847 108.800 0.036 0.000 2.212 222 G HA2 -0.097 3.864 3.960 0.001 0.000 0.266 222 G HA3 -0.097 3.864 3.960 0.001 0.000 0.266 222 G C 0.019 174.985 174.900 0.110 0.000 0.978 222 G CA 0.783 45.951 45.100 0.115 0.000 0.632 222 G HN 1.352 nan 8.290 nan 0.000 0.537 223 A N -1.577 121.272 122.820 0.047 0.000 2.597 223 A HA 0.739 5.059 4.320 0.001 0.000 0.292 223 A C -0.236 177.333 177.584 -0.026 0.000 1.057 223 A CA 0.111 52.149 52.037 0.002 0.000 0.674 223 A CB 0.979 19.960 19.000 -0.032 0.000 1.278 223 A HN 1.430 nan 8.150 nan 0.000 0.416 224 V N 1.527 121.421 119.914 -0.033 0.000 2.599 224 V HA 0.389 4.509 4.120 0.001 0.000 0.300 224 V C 1.699 177.759 176.094 -0.056 0.000 1.034 224 V CA 2.137 64.404 62.300 -0.056 0.000 1.115 224 V CB 0.483 32.290 31.823 -0.027 0.000 0.934 224 V HN 2.483 nan 8.190 nan 0.000 0.485 225 G N 4.085 112.838 108.800 -0.079 0.000 2.168 225 G HA2 -0.277 3.684 3.960 0.001 0.000 0.263 225 G HA3 -0.277 3.684 3.960 0.001 0.000 0.263 225 G C 1.034 175.901 174.900 -0.054 0.000 0.977 225 G CA 0.615 45.672 45.100 -0.071 0.000 0.659 225 G HN 1.387 nan 8.290 nan 0.000 0.533 226 A N -0.499 122.296 122.820 -0.042 0.000 1.940 226 A HA 0.253 4.573 4.320 0.001 0.000 0.219 226 A C 1.855 179.409 177.584 -0.050 0.000 1.176 226 A CA 1.636 53.654 52.037 -0.032 0.000 0.631 226 A CB -0.142 18.847 19.000 -0.019 0.000 0.814 226 A HN 0.953 nan 8.150 nan 0.000 0.446 227 L N 0.957 122.146 121.223 -0.057 0.000 3.073 227 L HA 0.217 4.557 4.340 0.001 0.000 0.242 227 L C 0.405 177.203 176.870 -0.119 0.000 1.317 227 L CA -0.055 54.718 54.840 -0.112 0.000 1.081 227 L CB -0.196 41.777 42.059 -0.143 0.000 1.456 227 L HN 0.497 nan 8.230 nan 0.000 0.525 228 T N -4.855 109.647 114.554 -0.087 0.000 2.831 228 T HA 0.771 5.121 4.350 0.001 0.000 0.287 228 T C 0.821 175.538 174.700 0.029 0.000 1.070 228 T CA 0.022 62.093 62.100 -0.048 0.000 1.010 228 T CB 2.218 70.995 68.868 -0.152 0.000 1.264 228 T HN 0.259 nan 8.240 nan 0.000 0.532 229 G N 2.031 110.894 108.800 0.106 0.000 2.665 229 G HA2 -0.416 3.544 3.960 0.001 0.000 0.326 229 G HA3 -0.416 3.544 3.960 0.001 0.000 0.326 229 G C 0.773 175.703 174.900 0.049 0.000 1.231 229 G CA 1.161 46.306 45.100 0.075 0.000 0.992 229 G HN 1.324 nan 8.290 nan 0.000 0.549 230 D N 0.980 121.402 120.400 0.036 0.000 2.378 230 D HA -0.025 4.615 4.640 0.001 0.000 0.222 230 D C 1.516 177.839 176.300 0.038 0.000 0.980 230 D CA 1.470 55.492 54.000 0.038 0.000 0.907 230 D CB -0.098 40.723 40.800 0.035 0.000 0.899 230 D HN 0.607 nan 8.370 nan 0.000 0.527 231 K N -0.033 120.375 120.400 0.014 0.000 2.592 231 K HA 0.379 4.700 4.320 0.001 0.000 0.203 231 K C 0.047 176.590 176.600 -0.095 0.000 1.070 231 K CA -0.384 55.894 56.287 -0.016 0.000 1.062 231 K CB 1.600 34.086 32.500 -0.023 0.000 0.814 231 K HN 0.067 nan 8.250 nan 0.000 0.502 232 A N 1.355 124.134 122.820 -0.067 0.000 2.445 232 A HA 0.274 4.594 4.320 0.001 0.000 0.242 232 A C 0.295 177.710 177.584 -0.282 0.000 1.075 232 A CA -0.049 51.909 52.037 -0.131 0.000 0.777 232 A CB 0.099 19.105 19.000 0.009 0.000 1.013 232 A HN 0.249 nan 8.150 nan 0.000 0.493 233 M N 1.579 120.801 119.600 -0.631 0.000 2.241 233 M HA 0.332 4.813 4.480 0.001 0.000 0.335 233 M C 0.781 176.817 176.300 -0.439 0.000 1.122 233 M CA 0.204 54.929 55.300 -0.959 0.000 1.164 233 M CB 1.018 32.322 32.600 -2.159 0.000 1.459 233 M HN 0.881 nan 8.290 nan 0.000 0.461 234 T N -0.506 114.013 114.554 -0.058 0.000 2.930 234 T HA 0.967 5.318 4.350 0.001 0.000 0.290 234 T C -0.729 174.093 174.700 0.203 0.000 1.052 234 T CA -0.798 61.370 62.100 0.113 0.000 1.017 234 T CB 2.100 71.046 68.868 0.129 0.000 1.137 234 T HN 0.909 nan 8.240 nan 0.000 0.511 235 A N 0.107 122.937 122.820 0.018 0.000 2.483 235 A HA 0.921 5.241 4.320 0.001 0.000 0.294 235 A C -1.398 176.105 177.584 -0.134 0.000 1.077 235 A CA -0.672 51.308 52.037 -0.095 0.000 0.633 235 A CB 0.598 19.331 19.000 -0.443 0.000 1.318 235 A HN 1.893 nan 8.150 nan 0.000 0.455 236 A N -0.469 122.293 122.820 -0.097 0.000 2.498 236 A HA 0.709 5.030 4.320 0.001 0.000 0.298 236 A C -0.517 177.074 177.584 0.010 0.000 1.075 236 A CA -0.459 51.560 52.037 -0.030 0.000 0.714 236 A CB 1.071 20.081 19.000 0.016 0.000 1.299 236 A HN 1.771 nan 8.150 nan 0.000 0.407 237 V N 1.549 121.494 119.914 0.052 0.000 2.617 237 V HA 0.364 4.485 4.120 0.001 0.000 0.304 237 V C 1.626 177.761 176.094 0.068 0.000 1.040 237 V CA 2.338 64.694 62.300 0.094 0.000 1.149 237 V CB 0.347 32.221 31.823 0.084 0.000 0.914 237 V HN 2.204 nan 8.190 nan 0.000 0.487 238 G N 3.639 112.479 108.800 0.065 0.000 2.234 238 G HA2 -0.201 3.760 3.960 0.001 0.000 0.235 238 G HA3 -0.201 3.760 3.960 0.001 0.000 0.235 238 G C 0.128 175.051 174.900 0.040 0.000 0.997 238 G CA 0.141 45.261 45.100 0.033 0.000 0.623 238 G HN 0.651 nan 8.290 nan 0.000 0.514 239 E N 0.972 121.216 120.200 0.072 0.000 2.354 239 E HA 0.430 4.781 4.350 0.001 0.000 0.269 239 E C 0.016 176.652 176.600 0.060 0.000 1.036 239 E CA -0.085 56.360 56.400 0.075 0.000 0.876 239 E CB 0.595 30.347 29.700 0.087 0.000 1.009 239 E HN 0.300 nan 8.360 nan 0.000 0.416 240 K N 1.791 122.192 120.400 0.001 0.000 2.211 240 K HA 0.398 4.718 4.320 0.001 0.000 0.275 240 K C -1.010 175.473 176.600 -0.196 0.000 1.024 240 K CA -0.509 55.667 56.287 -0.185 0.000 0.887 240 K CB 1.551 34.000 32.500 -0.085 0.000 1.084 240 K HN 0.148 nan 8.250 nan 0.000 0.463 241 V N 4.019 123.737 119.914 -0.325 0.000 2.656 241 V HA 0.347 4.468 4.120 0.001 0.000 0.307 241 V C -1.044 174.885 176.094 -0.275 0.000 1.051 241 V CA -1.049 61.173 62.300 -0.130 0.000 0.893 241 V CB 1.793 33.734 31.823 0.198 0.000 0.999 241 V HN 0.556 nan 8.190 nan 0.000 0.426 242 L N 5.810 126.895 121.223 -0.230 0.000 2.296 242 L HA 0.658 4.999 4.340 0.001 0.000 0.286 242 L C -0.646 176.215 176.870 -0.016 0.000 1.023 242 L CA 0.151 54.891 54.840 -0.167 0.000 0.812 242 L CB 1.179 42.956 42.059 -0.469 0.000 1.223 242 L HN 0.563 nan 8.230 nan 0.000 0.421 243 I N 6.118 126.753 120.570 0.108 0.000 2.390 243 I HA 0.308 4.479 4.170 0.001 0.000 0.283 243 I C -0.613 175.644 176.117 0.232 0.000 1.016 243 I CA -0.766 60.633 61.300 0.165 0.000 1.151 243 I CB 1.557 39.636 38.000 0.131 0.000 1.293 243 I HN 0.239 nan 8.210 nan 0.000 0.458 244 V N 5.763 125.803 119.914 0.211 0.000 2.546 244 V HA 0.238 4.358 4.120 0.001 0.000 0.284 244 V C -0.376 175.936 176.094 0.365 0.000 1.050 244 V CA -0.272 62.184 62.300 0.261 0.000 0.981 244 V CB 1.168 33.092 31.823 0.169 0.000 0.990 244 V HN 0.641 nan 8.190 nan 0.000 0.474 245 H N 2.554 121.781 119.070 0.263 0.000 2.771 245 H HA 0.678 5.234 4.556 0.001 0.000 0.361 245 H C -0.400 175.036 175.328 0.180 0.000 1.108 245 H CA -0.190 55.987 56.048 0.214 0.000 1.201 245 H CB 1.683 31.593 29.762 0.247 0.000 1.681 245 H HN 0.800 nan 8.280 nan 0.000 0.534 246 S N 4.513 120.407 115.700 0.322 0.000 2.569 246 S HA 0.453 4.923 4.470 0.001 0.000 0.280 246 S C -1.368 173.331 174.600 0.165 0.000 1.111 246 S CA -0.981 57.359 58.200 0.234 0.000 0.887 246 S CB 2.531 65.842 63.200 0.186 0.000 1.095 246 S HN 0.594 nan 8.310 nan 0.000 0.476 247 Q N 0.580 120.435 119.800 0.092 0.000 2.309 247 Q HA 0.522 4.862 4.340 0.001 0.000 0.254 247 Q C 0.060 176.060 176.000 0.001 0.000 0.938 247 Q CA -0.325 55.500 55.803 0.035 0.000 0.789 247 Q CB 1.708 30.463 28.738 0.028 0.000 1.313 247 Q HN 0.990 nan 8.270 nan 0.000 0.438 248 A N 3.192 125.993 122.820 -0.032 0.000 2.167 248 A HA -0.018 4.303 4.320 0.001 0.000 0.214 248 A C 1.160 178.699 177.584 -0.076 0.000 1.151 248 A CA 1.522 53.521 52.037 -0.063 0.000 0.735 248 A CB 0.146 19.079 19.000 -0.110 0.000 0.802 248 A HN 0.648 nan 8.150 nan 0.000 0.467 249 N N -1.994 116.680 118.700 -0.043 0.000 2.166 249 N HA 0.141 4.882 4.740 0.001 0.000 0.222 249 N C 0.114 175.631 175.510 0.012 0.000 1.282 249 N CA -0.046 52.990 53.050 -0.023 0.000 0.890 249 N CB 0.561 39.042 38.487 -0.010 0.000 1.114 249 N HN 0.324 nan 8.380 nan 0.000 0.494 250 R N 0.179 120.683 120.500 0.007 0.000 2.698 250 R HA 0.286 4.626 4.340 0.001 0.000 0.275 250 R C -1.449 174.831 176.300 -0.034 0.000 1.001 250 R CA -0.634 55.475 56.100 0.015 0.000 0.896 250 R CB 0.942 31.268 30.300 0.044 0.000 1.218 250 R HN 0.009 nan 8.270 nan 0.000 0.462 251 D N 1.054 121.430 120.400 -0.041 0.000 2.419 251 D HA 0.115 4.755 4.640 0.001 0.000 0.236 251 D C -0.221 175.964 176.300 -0.191 0.000 1.165 251 D CA 0.832 54.730 54.000 -0.171 0.000 0.882 251 D CB 1.353 42.147 40.800 -0.009 0.000 1.201 251 D HN 0.422 nan 8.370 nan 0.000 0.443 252 T N -0.407 113.918 114.554 -0.383 0.000 2.843 252 T HA 0.586 4.936 4.350 0.001 0.000 0.302 252 T C -1.525 172.949 174.700 -0.376 0.000 1.232 252 T CA -0.994 60.944 62.100 -0.271 0.000 1.009 252 T CB 0.983 69.745 68.868 -0.177 0.000 1.254 252 T HN 0.515 nan 8.240 nan 0.000 0.504 253 R N 2.100 122.449 120.500 -0.252 0.000 2.734 253 R HA 0.411 4.752 4.340 0.001 0.000 0.268 253 R C -3.219 172.815 176.300 -0.443 0.000 1.785 253 R CA -1.782 54.190 56.100 -0.213 0.000 1.461 253 R CB 0.769 31.096 30.300 0.046 0.000 1.308 253 R HN 0.309 nan 8.270 nan 0.000 0.586 254 P HA 0.051 nan 4.420 nan 0.000 0.269 254 P C -0.871 175.583 177.300 -1.410 0.000 1.215 254 P CA -0.161 62.242 63.100 -1.162 0.000 0.780 254 P CB 0.573 31.504 31.700 -1.282 0.000 0.898 255 N N 2.152 120.229 118.700 -1.038 0.000 2.493 255 N HA 0.164 4.904 4.740 0.001 0.000 0.279 255 N C -2.085 173.288 175.510 -0.227 0.000 1.082 255 N CA -0.504 52.167 53.050 -0.631 0.000 0.963 255 N CB 0.916 39.296 38.487 -0.179 0.000 1.627 255 N HN 0.145 nan 8.380 nan 0.000 0.499 256 L N 5.294 126.547 121.223 0.051 0.000 2.302 256 L HA 0.491 4.832 4.340 0.001 0.000 0.285 256 L C -0.405 176.551 176.870 0.142 0.000 1.090 256 L CA -0.524 54.456 54.840 0.232 0.000 0.866 256 L CB -0.088 42.046 42.059 0.126 0.000 1.244 256 L HN 0.412 nan 8.230 nan 0.000 0.435 257 I N 6.210 126.899 120.570 0.199 0.000 2.581 257 I HA 0.230 4.401 4.170 0.001 0.000 0.285 257 I C 1.456 177.665 176.117 0.152 0.000 1.129 257 I CA 0.984 62.377 61.300 0.154 0.000 1.397 257 I CB -0.340 37.765 38.000 0.176 0.000 1.399 257 I HN 0.891 nan 8.210 nan 0.000 0.537 258 G N 4.598 113.417 108.800 0.031 0.000 2.259 258 G HA2 -0.145 3.815 3.960 0.001 0.000 0.217 258 G HA3 -0.145 3.815 3.960 0.001 0.000 0.217 258 G C 0.444 175.391 174.900 0.078 0.000 1.001 258 G CA -0.108 44.961 45.100 -0.052 0.000 0.627 258 G HN 0.972 nan 8.290 nan 0.000 0.501 259 G N -1.112 107.681 108.800 -0.011 0.000 3.252 259 G HA2 0.756 4.716 3.960 0.001 0.000 0.181 259 G HA3 0.756 4.716 3.960 0.001 0.000 0.181 259 G C -0.643 173.652 174.900 -1.009 0.000 1.187 259 G CA 0.114 44.946 45.100 -0.447 0.000 0.886 259 G HN 0.750 nan 8.290 nan 0.000 0.615 260 H N -2.635 115.951 119.070 -0.807 0.000 2.918 260 H HA 0.550 5.107 4.556 0.001 0.000 0.303 260 H C -0.246 174.859 175.328 -0.371 0.000 1.380 260 H CA -0.293 55.573 56.048 -0.304 0.000 1.134 260 H CB 1.406 31.128 29.762 -0.067 0.000 1.842 260 H HN 0.793 nan 8.280 nan 0.000 0.533 261 G N 0.211 109.001 108.800 -0.017 0.000 2.873 261 G HA2 0.164 4.125 3.960 0.001 0.000 0.340 261 G HA3 0.164 4.125 3.960 0.001 0.000 0.340 261 G C -0.259 174.520 174.900 -0.201 0.000 1.171 261 G CA -0.406 44.476 45.100 -0.364 0.000 1.113 261 G HN 0.559 nan 8.290 nan 0.000 0.471 262 D N 1.065 121.456 120.400 -0.016 0.000 2.116 262 D HA -0.091 4.549 4.640 0.001 0.000 0.193 262 D C -0.137 175.762 176.300 -0.668 0.000 0.998 262 D CA 1.654 55.510 54.000 -0.240 0.000 0.836 262 D CB 0.112 40.869 40.800 -0.071 0.000 0.951 262 D HN 0.504 nan 8.370 nan 0.000 0.449 263 Y N -1.005 119.190 120.300 -0.174 0.000 2.386 263 Y HA 0.450 5.000 4.550 0.001 0.000 0.334 263 Y C -0.521 175.045 175.900 -0.556 0.000 1.002 263 Y CA -0.872 56.967 58.100 -0.435 0.000 1.068 263 Y CB 2.365 40.475 38.460 -0.582 0.000 1.203 263 Y HN -0.414 nan 8.280 nan 0.000 0.443 264 V N 2.852 122.457 119.914 -0.515 0.000 2.482 264 V HA 0.206 4.327 4.120 0.001 0.000 0.295 264 V C -1.014 174.879 176.094 -0.336 0.000 1.026 264 V CA -1.098 60.920 62.300 -0.471 0.000 0.856 264 V CB 1.485 32.914 31.823 -0.658 0.000 1.001 264 V HN 0.782 nan 8.190 nan 0.000 0.424 265 W N 4.191 125.497 121.300 0.010 0.000 2.072 265 W HA 0.327 4.987 4.660 0.001 0.000 0.413 265 W C 1.185 177.711 176.519 0.012 0.000 0.865 265 W CA -0.169 57.209 57.345 0.055 0.000 1.579 265 W CB 0.577 30.128 29.460 0.151 0.000 1.720 265 W HN 0.840 nan 8.180 nan 0.000 0.301 266 A N 1.841 124.740 122.820 0.132 0.000 1.908 266 A HA -0.249 4.072 4.320 0.001 0.000 0.218 266 A C 2.122 179.792 177.584 0.143 0.000 1.181 266 A CA 2.570 54.702 52.037 0.158 0.000 0.627 266 A CB -0.743 18.356 19.000 0.166 0.000 0.818 266 A HN 0.468 nan 8.150 nan 0.000 0.445 267 T N -4.325 110.296 114.554 0.112 0.000 3.118 267 T HA 0.360 4.710 4.350 0.001 0.000 0.260 267 T C 1.491 176.170 174.700 -0.034 0.000 1.139 267 T CA 1.115 63.247 62.100 0.053 0.000 1.085 267 T CB -0.144 68.752 68.868 0.047 0.000 0.934 267 T HN 1.779 nan 8.240 nan 0.000 0.518 268 G N 1.375 110.167 108.800 -0.013 0.000 2.184 268 G HA2 -0.224 3.736 3.960 0.001 0.000 0.264 268 G HA3 -0.224 3.736 3.960 0.001 0.000 0.264 268 G C -0.042 174.545 174.900 -0.521 0.000 0.975 268 G CA 0.125 45.104 45.100 -0.201 0.000 0.642 268 G HN 0.612 nan 8.290 nan 0.000 0.536 269 K N 0.179 120.382 120.400 -0.327 0.000 2.240 269 K HA 0.553 4.873 4.320 0.001 0.000 0.271 269 K C 0.792 177.306 176.600 -0.143 0.000 1.018 269 K CA -1.098 54.956 56.287 -0.388 0.000 0.874 269 K CB 0.731 33.120 32.500 -0.184 0.000 1.098 269 K HN 0.166 nan 8.250 nan 0.000 0.458 270 F N 0.692 120.563 119.950 -0.132 0.000 2.365 270 F HA -0.125 4.403 4.527 0.001 0.000 0.300 270 F C 1.446 177.285 175.800 0.065 0.000 1.090 270 F CA 0.311 58.212 58.000 -0.164 0.000 1.408 270 F CB 0.123 38.941 39.000 -0.304 0.000 1.060 270 F HN 0.436 nan 8.300 nan 0.000 0.534 271 N N -0.357 118.472 118.700 0.214 0.000 2.461 271 N HA -0.013 4.727 4.740 0.001 0.000 0.188 271 N C 0.075 175.688 175.510 0.172 0.000 1.134 271 N CA 0.545 53.698 53.050 0.172 0.000 0.878 271 N CB -0.076 38.481 38.487 0.117 0.000 0.972 271 N HN -0.001 nan 8.380 nan 0.000 0.456 272 T N 3.019 117.699 114.554 0.210 0.000 2.733 272 T HA 0.298 4.649 4.350 0.001 0.000 0.294 272 T C -2.485 172.368 174.700 0.256 0.000 0.956 272 T CA -1.313 60.897 62.100 0.183 0.000 0.987 272 T CB 1.796 70.752 68.868 0.148 0.000 0.920 272 T HN -0.058 nan 8.240 nan 0.000 0.470 273 P HA 0.082 nan 4.420 nan 0.000 0.263 273 P C -2.272 175.031 177.300 0.006 0.000 1.175 273 P CA -0.882 62.288 63.100 0.117 0.000 0.761 273 P CB -0.158 31.578 31.700 0.061 0.000 0.794 274 P HA 0.139 nan 4.420 nan 0.000 0.277 274 P C -0.597 176.542 177.300 -0.269 0.000 1.240 274 P CA -0.077 62.717 63.100 -0.510 0.000 0.798 274 P CB 0.888 31.799 31.700 -1.316 0.000 0.979 275 D N 0.054 120.313 120.400 -0.235 0.000 2.377 275 D HA 0.304 4.944 4.640 0.001 0.000 0.245 275 D C 0.131 176.291 176.300 -0.232 0.000 1.196 275 D CA 0.021 53.924 54.000 -0.163 0.000 0.962 275 D CB 1.037 41.775 40.800 -0.103 0.000 1.127 275 D HN 0.224 nan 8.370 nan 0.000 0.471 276 V N -2.829 116.960 119.914 -0.208 0.000 3.040 276 V HA 0.421 4.542 4.120 0.001 0.000 0.312 276 V C -0.612 175.341 176.094 -0.235 0.000 1.115 276 V CA -0.974 61.143 62.300 -0.306 0.000 0.998 276 V CB 2.075 33.693 31.823 -0.341 0.000 1.042 276 V HN 0.509 nan 8.190 nan 0.000 0.433 277 D N 0.200 120.435 120.400 -0.274 0.000 2.837 277 D HA -0.145 4.495 4.640 0.001 0.000 0.230 277 D C 0.310 176.572 176.300 -0.062 0.000 1.152 277 D CA 1.100 54.989 54.000 -0.185 0.000 0.736 277 D CB -0.699 39.988 40.800 -0.187 0.000 1.084 277 D HN 0.813 nan 8.370 nan 0.000 0.429 278 Q N 0.072 119.849 119.800 -0.039 0.000 2.392 278 Q HA 0.098 4.438 4.340 0.001 0.000 0.262 278 Q C 1.791 177.948 176.000 0.263 0.000 1.003 278 Q CA 0.383 56.248 55.803 0.103 0.000 0.888 278 Q CB 0.850 29.653 28.738 0.108 0.000 1.260 278 Q HN 0.611 nan 8.270 nan 0.000 0.435 279 E N 0.463 120.811 120.200 0.247 0.000 2.132 279 E HA 0.076 4.426 4.350 0.001 0.000 0.193 279 E C -0.292 176.419 176.600 0.185 0.000 0.951 279 E CA 0.430 56.952 56.400 0.203 0.000 0.843 279 E CB 0.438 30.191 29.700 0.089 0.000 0.807 279 E HN 0.368 nan 8.360 nan 0.000 0.467 280 T N 1.316 115.963 114.554 0.155 0.000 2.928 280 T HA 0.392 4.742 4.350 0.001 0.000 0.296 280 T C -1.404 173.418 174.700 0.202 0.000 1.000 280 T CA -0.882 61.204 62.100 -0.023 0.000 0.989 280 T CB 0.817 69.595 68.868 -0.149 0.000 1.005 280 T HN 0.341 nan 8.240 nan 0.000 0.442 281 W N 2.161 123.475 121.300 0.024 0.000 2.594 281 W HA 0.870 5.530 4.660 0.001 0.000 0.365 281 W C -1.128 175.463 176.519 0.120 0.000 1.196 281 W CA -1.421 55.960 57.345 0.061 0.000 1.258 281 W CB 0.605 30.093 29.460 0.046 0.000 1.405 281 W HN 0.494 nan 8.180 nan 0.000 0.640 282 F N 1.869 121.932 119.950 0.190 0.000 2.529 282 F HA 0.628 5.156 4.527 0.001 0.000 0.320 282 F C -1.057 174.795 175.800 0.086 0.000 1.118 282 F CA -1.698 56.337 58.000 0.059 0.000 0.915 282 F CB 1.027 40.051 39.000 0.040 0.000 1.161 282 F HN 0.231 nan 8.300 nan 0.000 0.445 283 I N 8.217 128.422 120.570 -0.608 0.000 2.439 283 I HA 0.342 4.512 4.170 0.001 0.000 0.285 283 I C -2.388 173.339 176.117 -0.650 0.000 1.021 283 I CA -2.072 58.991 61.300 -0.395 0.000 1.091 283 I CB 2.064 39.952 38.000 -0.187 0.000 1.242 283 I HN 0.361 nan 8.210 nan 0.000 0.439 284 P HA 0.105 nan 4.420 nan 0.000 0.274 284 P C 0.199 177.435 177.300 -0.106 0.000 1.231 284 P CA -0.078 62.891 63.100 -0.219 0.000 0.790 284 P CB 0.839 32.566 31.700 0.044 0.000 0.951 285 G N 0.614 109.377 108.800 -0.061 0.000 2.321 285 G HA2 0.276 4.236 3.960 0.001 0.000 0.237 285 G HA3 0.276 4.236 3.960 0.001 0.000 0.237 285 G C 1.011 175.928 174.900 0.028 0.000 1.282 285 G CA 0.375 45.466 45.100 -0.015 0.000 0.886 285 G HN 0.908 nan 8.290 nan 0.000 0.528 286 G N -0.308 108.521 108.800 0.049 0.000 2.130 286 G HA2 0.297 4.257 3.960 0.001 0.000 0.216 286 G HA3 0.297 4.257 3.960 0.001 0.000 0.216 286 G C 0.295 175.328 174.900 0.221 0.000 0.999 286 G CA 0.707 45.899 45.100 0.153 0.000 0.686 286 G HN 2.143 nan 8.290 nan 0.000 0.515 287 A N -1.394 121.493 122.820 0.112 0.000 2.593 287 A HA 1.124 5.444 4.320 0.001 0.000 0.290 287 A C -0.195 177.421 177.584 0.054 0.000 1.126 287 A CA 0.109 52.206 52.037 0.101 0.000 0.695 287 A CB 1.130 20.164 19.000 0.057 0.000 1.290 287 A HN 2.127 nan 8.150 nan 0.000 0.414 288 A N -0.668 122.165 122.820 0.022 0.000 2.413 288 A HA 0.941 5.262 4.320 0.001 0.000 0.307 288 A C 0.042 177.636 177.584 0.017 0.000 1.087 288 A CA -0.074 51.985 52.037 0.036 0.000 0.750 288 A CB 1.612 20.608 19.000 -0.008 0.000 1.296 288 A HN 2.263 nan 8.150 nan 0.000 0.423 289 G N -1.023 107.847 108.800 0.117 0.000 2.733 289 G HA2 0.851 4.811 3.960 0.001 0.000 0.288 289 G HA3 0.851 4.811 3.960 0.001 0.000 0.288 289 G C -0.912 174.131 174.900 0.238 0.000 1.373 289 G CA -0.089 45.106 45.100 0.158 0.000 0.895 289 G HN 1.871 nan 8.290 nan 0.000 0.479 290 A N -1.087 121.910 122.820 0.295 0.000 2.488 290 A HA 0.925 5.245 4.320 0.001 0.000 0.298 290 A C -0.451 177.348 177.584 0.358 0.000 1.044 290 A CA 0.048 52.302 52.037 0.362 0.000 0.693 290 A CB 1.548 20.782 19.000 0.389 0.000 1.272 290 A HN 2.162 nan 8.150 nan 0.000 0.402 291 A N 1.076 124.044 122.820 0.246 0.000 2.365 291 A HA 0.834 5.154 4.320 0.001 0.000 0.318 291 A C -1.354 176.367 177.584 0.228 0.000 1.091 291 A CA -0.426 51.617 52.037 0.010 0.000 0.763 291 A CB 0.942 19.715 19.000 -0.378 0.000 1.248 291 A HN 1.554 nan 8.150 nan 0.000 0.442 292 F N 2.022 122.026 119.950 0.089 0.000 2.467 292 F HA 0.688 5.215 4.527 0.001 0.000 0.336 292 F C -1.362 174.535 175.800 0.162 0.000 1.123 292 F CA -0.647 57.468 58.000 0.191 0.000 0.964 292 F CB 1.471 40.663 39.000 0.320 0.000 1.136 292 F HN 0.605 nan 8.300 nan 0.000 0.447 293 Y N 3.379 123.507 120.300 -0.287 0.000 2.504 293 Y HA 0.511 5.061 4.550 0.001 0.000 0.344 293 Y C -1.104 174.557 175.900 -0.399 0.000 1.023 293 Y CA -0.988 56.938 58.100 -0.291 0.000 1.020 293 Y CB 2.175 40.353 38.460 -0.470 0.000 1.282 293 Y HN 0.527 nan 8.280 nan 0.000 0.454 294 T N 6.978 120.969 114.554 -0.937 0.000 2.788 294 T HA 0.381 4.731 4.350 0.001 0.000 0.296 294 T C -0.718 173.366 174.700 -1.028 0.000 1.009 294 T CA -0.311 61.391 62.100 -0.663 0.000 0.949 294 T CB -0.417 68.289 68.868 -0.270 0.000 0.946 294 T HN 0.355 nan 8.240 nan 0.000 0.453 295 F N 2.404 122.016 119.950 -0.562 0.000 2.572 295 F HA 0.114 4.642 4.527 0.001 0.000 0.370 295 F C 1.802 177.496 175.800 -0.177 0.000 1.103 295 F CA 0.265 58.071 58.000 -0.324 0.000 1.286 295 F CB 0.705 39.616 39.000 -0.149 0.000 1.105 295 F HN 0.592 nan 8.300 nan 0.000 0.583 296 Q N 0.819 120.677 119.800 0.097 0.000 2.211 296 Q HA 0.172 4.513 4.340 0.001 0.000 0.242 296 Q C -0.345 175.688 176.000 0.055 0.000 0.825 296 Q CA 0.003 55.832 55.803 0.043 0.000 0.951 296 Q CB 1.067 29.802 28.738 -0.005 0.000 1.130 296 Q HN 0.562 nan 8.270 nan 0.000 0.496 297 Q N 1.114 121.035 119.800 0.202 0.000 2.372 297 Q HA 0.446 4.786 4.340 0.001 0.000 0.273 297 Q C -2.616 173.601 176.000 0.362 0.000 1.078 297 Q CA -1.880 54.000 55.803 0.128 0.000 0.806 297 Q CB 2.713 31.433 28.738 -0.030 0.000 1.332 297 Q HN -0.024 nan 8.270 nan 0.000 0.435 298 P HA 0.579 nan 4.420 nan 0.000 0.280 298 P C -0.078 177.457 177.300 0.392 0.000 1.272 298 P CA 0.170 63.472 63.100 0.336 0.000 0.819 298 P CB 1.400 33.263 31.700 0.271 0.000 1.122 299 G N -0.313 108.667 108.800 0.300 0.000 2.373 299 G HA2 -0.062 3.899 3.960 0.001 0.000 0.634 299 G HA3 -0.062 3.899 3.960 0.001 0.000 0.634 299 G C -1.392 173.649 174.900 0.236 0.000 1.267 299 G CA -0.557 44.669 45.100 0.210 0.000 1.008 299 G HN 0.688 nan 8.290 nan 0.000 0.497 300 I N 0.113 120.745 120.570 0.103 0.000 2.428 300 I HA 0.697 4.867 4.170 0.001 0.000 0.289 300 I C -0.689 175.495 176.117 0.112 0.000 1.019 300 I CA -0.940 60.429 61.300 0.116 0.000 1.351 300 I CB 0.597 38.561 38.000 -0.059 0.000 1.412 300 I HN 0.496 nan 8.210 nan 0.000 0.513 301 Y N 5.298 125.704 120.300 0.177 0.000 2.499 301 Y HA 0.641 5.192 4.550 0.001 0.000 0.347 301 Y C 0.133 176.234 175.900 0.335 0.000 0.987 301 Y CA -0.876 57.379 58.100 0.259 0.000 1.044 301 Y CB 2.020 40.688 38.460 0.347 0.000 1.245 301 Y HN 0.568 nan 8.280 nan 0.000 0.461 302 A N 2.476 125.579 122.820 0.472 0.000 2.288 302 A HA 0.536 4.856 4.320 0.001 0.000 0.320 302 A C -1.987 175.882 177.584 0.475 0.000 1.217 302 A CA -0.552 51.794 52.037 0.516 0.000 0.840 302 A CB 0.095 19.355 19.000 0.433 0.000 1.179 302 A HN 0.669 nan 8.150 nan 0.000 0.504 303 Y N 3.872 124.382 120.300 0.350 0.000 2.369 303 Y HA 0.509 5.059 4.550 0.001 0.000 0.337 303 Y C -0.184 175.850 175.900 0.224 0.000 0.961 303 Y CA -0.659 57.601 58.100 0.268 0.000 1.186 303 Y CB 1.167 39.830 38.460 0.337 0.000 1.139 303 Y HN 0.805 nan 8.280 nan 0.000 0.494 304 V N 3.227 122.992 119.914 -0.247 0.000 3.141 304 V HA 0.573 4.693 4.120 0.001 0.000 0.312 304 V C -0.899 175.014 176.094 -0.301 0.000 1.157 304 V CA -1.233 60.939 62.300 -0.213 0.000 1.041 304 V CB 2.015 33.637 31.823 -0.335 0.000 1.071 304 V HN 0.781 nan 8.190 nan 0.000 0.441 305 N N 1.198 119.785 118.700 -0.188 0.000 2.411 305 N HA 0.135 4.876 4.740 0.001 0.000 0.259 305 N C 0.361 175.740 175.510 -0.218 0.000 1.103 305 N CA 0.031 52.972 53.050 -0.182 0.000 0.954 305 N CB 0.404 38.804 38.487 -0.146 0.000 1.085 305 N HN 0.958 nan 8.380 nan 0.000 0.485 306 H N 3.092 122.026 119.070 -0.226 0.000 2.612 306 H HA 0.011 4.567 4.556 0.001 0.000 0.285 306 H C -0.337 174.935 175.328 -0.095 0.000 1.066 306 H CA 0.181 56.135 56.048 -0.157 0.000 1.180 306 H CB -0.136 29.540 29.762 -0.144 0.000 1.312 306 H HN 0.533 nan 8.280 nan 0.000 0.606 307 N N 1.365 120.046 118.700 -0.030 0.000 2.500 307 N HA -0.002 4.738 4.740 0.001 0.000 0.236 307 N C 1.102 176.549 175.510 -0.105 0.000 1.022 307 N CA -0.260 52.784 53.050 -0.009 0.000 0.935 307 N CB 0.435 38.911 38.487 -0.019 0.000 1.147 307 N HN 0.306 nan 8.380 nan 0.000 0.512 308 L N 3.436 124.607 121.223 -0.086 0.000 2.261 308 L HA -0.140 4.201 4.340 0.001 0.000 0.216 308 L C 1.879 178.732 176.870 -0.028 0.000 1.114 308 L CA 0.875 55.665 54.840 -0.084 0.000 0.777 308 L CB -0.160 41.937 42.059 0.063 0.000 0.910 308 L HN 0.589 nan 8.230 nan 0.000 0.440 309 I N -0.321 120.231 120.570 -0.029 0.000 2.233 309 I HA -0.223 3.947 4.170 0.001 0.000 0.243 309 I C 2.402 178.464 176.117 -0.092 0.000 1.093 309 I CA 1.184 62.469 61.300 -0.025 0.000 1.380 309 I CB -0.241 37.747 38.000 -0.019 0.000 1.067 309 I HN 0.245 nan 8.210 nan 0.000 0.413 310 E N 1.096 121.219 120.200 -0.128 0.000 2.110 310 E HA -0.209 4.141 4.350 0.001 0.000 0.193 310 E C 2.310 178.735 176.600 -0.292 0.000 0.988 310 E CA 1.327 57.619 56.400 -0.180 0.000 0.804 310 E CB -0.149 29.456 29.700 -0.159 0.000 0.745 310 E HN 0.520 nan 8.360 nan 0.000 0.458 311 A N 0.545 123.126 122.820 -0.398 0.000 1.854 311 A HA -0.086 4.235 4.320 0.001 0.000 0.214 311 A C 1.777 178.928 177.584 -0.721 0.000 1.192 311 A CA 1.050 52.676 52.037 -0.685 0.000 0.611 311 A CB -0.532 17.881 19.000 -0.979 0.000 0.832 311 A HN 0.196 nan 8.150 nan 0.000 0.442 312 F N -0.975 118.890 119.950 -0.141 0.000 2.714 312 F HA 0.139 4.667 4.527 0.001 0.000 0.294 312 F C 2.341 178.084 175.800 -0.096 0.000 1.120 312 F CA 0.415 58.349 58.000 -0.109 0.000 1.398 312 F CB 0.401 39.349 39.000 -0.086 0.000 1.120 312 F HN 0.118 nan 8.300 nan 0.000 0.589 313 E N -0.257 119.955 120.200 0.020 0.000 2.244 313 E HA 0.089 4.439 4.350 0.001 0.000 0.196 313 E C 1.879 178.431 176.600 -0.079 0.000 0.939 313 E CA 0.557 56.949 56.400 -0.013 0.000 0.884 313 E CB 0.024 29.714 29.700 -0.017 0.000 0.850 313 E HN 0.249 nan 8.360 nan 0.000 0.481 314 L N -0.660 120.486 121.223 -0.128 0.000 2.477 314 L HA 0.246 4.586 4.340 0.001 0.000 0.220 314 L C 1.502 178.267 176.870 -0.175 0.000 1.106 314 L CA 1.236 55.976 54.840 -0.167 0.000 0.851 314 L CB 0.116 42.075 42.059 -0.167 0.000 0.994 314 L HN 0.309 nan 8.230 nan 0.000 0.462 315 G N -1.415 107.252 108.800 -0.221 0.000 2.211 315 G HA2 -0.174 3.786 3.960 0.001 0.000 0.201 315 G HA3 -0.174 3.786 3.960 0.001 0.000 0.201 315 G C 0.714 175.321 174.900 -0.489 0.000 0.997 315 G CA -0.052 44.891 45.100 -0.262 0.000 0.652 315 G HN 0.472 nan 8.290 nan 0.000 0.500 316 A N 0.331 122.769 122.820 -0.637 0.000 3.051 316 A HA 0.793 5.114 4.320 0.001 0.000 0.257 316 A C 0.770 177.699 177.584 -1.092 0.000 1.785 316 A CA 1.364 52.708 52.037 -1.155 0.000 1.420 316 A CB -0.824 17.690 19.000 -0.810 0.000 1.063 316 A HN 2.034 nan 8.150 nan 0.000 0.630 317 A N 0.362 122.710 122.820 -0.787 0.000 2.398 317 A HA 0.822 5.142 4.320 0.001 0.000 0.301 317 A C -0.149 177.442 177.584 0.012 0.000 1.041 317 A CA 0.178 52.037 52.037 -0.297 0.000 0.711 317 A CB 1.123 19.878 19.000 -0.409 0.000 1.240 317 A HN 1.638 nan 8.150 nan 0.000 0.420 318 A N 1.669 124.655 122.820 0.276 0.000 2.387 318 A HA 0.914 5.235 4.320 0.001 0.000 0.303 318 A C -0.695 176.984 177.584 0.158 0.000 1.145 318 A CA -0.538 51.599 52.037 0.166 0.000 0.801 318 A CB 0.994 20.136 19.000 0.237 0.000 1.342 318 A HN 0.968 nan 8.150 nan 0.000 0.440 319 H N -1.430 117.680 119.070 0.066 0.000 2.747 319 H HA 0.610 5.167 4.556 0.001 0.000 0.371 319 H C -1.856 173.430 175.328 -0.070 0.000 1.161 319 H CA -0.389 55.721 56.048 0.102 0.000 1.167 319 H CB 2.046 31.856 29.762 0.080 0.000 1.732 319 H HN 0.499 nan 8.280 nan 0.000 0.544 320 F N 1.361 121.441 119.950 0.217 0.000 2.529 320 F HA 0.356 4.884 4.527 0.001 0.000 0.320 320 F C -0.345 175.507 175.800 0.088 0.000 1.118 320 F CA -0.736 57.298 58.000 0.057 0.000 0.915 320 F CB 1.766 40.784 39.000 0.030 0.000 1.161 320 F HN 0.195 nan 8.300 nan 0.000 0.445 321 K N 3.672 124.171 120.400 0.165 0.000 2.367 321 K HA 0.619 4.939 4.320 0.001 0.000 0.263 321 K C -1.372 175.271 176.600 0.071 0.000 1.000 321 K CA -0.613 55.749 56.287 0.125 0.000 0.891 321 K CB 1.985 34.528 32.500 0.071 0.000 1.117 321 K HN 0.307 nan 8.250 nan 0.000 0.443 322 V N 2.640 122.609 119.914 0.093 0.000 2.459 322 V HA 0.304 4.425 4.120 0.001 0.000 0.295 322 V C 0.394 176.532 176.094 0.074 0.000 1.029 322 V CA -0.825 61.468 62.300 -0.012 0.000 0.874 322 V CB 1.536 33.301 31.823 -0.098 0.000 0.985 322 V HN 0.876 nan 8.190 nan 0.000 0.438 323 T N 1.069 115.649 114.554 0.042 0.000 2.944 323 T HA 0.937 5.288 4.350 0.001 0.000 0.284 323 T C 0.213 174.961 174.700 0.080 0.000 1.010 323 T CA 0.057 62.199 62.100 0.069 0.000 1.025 323 T CB 1.801 70.700 68.868 0.052 0.000 1.079 323 T HN 1.798 nan 8.240 nan 0.000 0.516 324 G N 0.394 109.250 108.800 0.092 0.000 2.343 324 G HA2 0.257 4.217 3.960 0.001 0.000 0.465 324 G HA3 0.257 4.217 3.960 0.001 0.000 0.465 324 G C -1.621 173.353 174.900 0.123 0.000 1.282 324 G CA -0.980 44.177 45.100 0.094 0.000 0.996 324 G HN 0.789 nan 8.290 nan 0.000 0.521 325 E N -0.052 120.215 120.200 0.112 0.000 2.283 325 E HA 0.250 4.601 4.350 0.001 0.000 0.278 325 E C -0.054 176.650 176.600 0.174 0.000 1.027 325 E CA -0.628 55.855 56.400 0.138 0.000 0.843 325 E CB 1.325 31.083 29.700 0.097 0.000 1.062 325 E HN 0.538 nan 8.360 nan 0.000 0.401 326 W N 3.864 125.197 121.300 0.055 0.000 2.190 326 W HA 0.075 4.735 4.660 0.001 0.000 0.330 326 W C -0.245 176.308 176.519 0.056 0.000 1.299 326 W CA -0.193 57.187 57.345 0.059 0.000 1.215 326 W CB 0.740 30.227 29.460 0.045 0.000 1.147 326 W HN 0.302 nan 8.180 nan 0.000 0.563 327 N N 4.586 122.845 118.700 -0.735 0.000 2.527 327 N HA 0.013 4.753 4.740 0.001 0.000 0.236 327 N C 0.384 175.625 175.510 -0.449 0.000 0.999 327 N CA 0.028 52.811 53.050 -0.445 0.000 0.935 327 N CB 0.474 38.752 38.487 -0.347 0.000 1.132 327 N HN 0.396 nan 8.380 nan 0.000 0.511 328 D N 1.400 121.767 120.400 -0.055 0.000 2.312 328 D HA -0.144 4.496 4.640 0.001 0.000 0.211 328 D C 0.773 177.107 176.300 0.055 0.000 0.964 328 D CA 0.674 54.752 54.000 0.130 0.000 0.877 328 D CB 0.480 41.407 40.800 0.212 0.000 0.924 328 D HN 0.619 nan 8.370 nan 0.000 0.515 329 D N 0.772 121.168 120.400 -0.007 0.000 2.103 329 D HA -0.080 4.561 4.640 0.001 0.000 0.199 329 D C 2.304 178.596 176.300 -0.012 0.000 0.978 329 D CA 0.585 54.584 54.000 -0.002 0.000 0.829 329 D CB -0.117 40.676 40.800 -0.013 0.000 0.981 329 D HN 0.155 nan 8.370 nan 0.000 0.464 330 L N -1.017 120.168 121.223 -0.064 0.000 2.093 330 L HA 0.050 4.390 4.340 0.001 0.000 0.208 330 L C 1.271 178.132 176.870 -0.015 0.000 1.085 330 L CA 0.553 55.357 54.840 -0.058 0.000 0.755 330 L CB -0.065 41.922 42.059 -0.121 0.000 0.904 330 L HN 0.171 nan 8.230 nan 0.000 0.435 331 M N -1.321 118.278 119.600 -0.002 0.000 2.333 331 M HA 0.303 4.783 4.480 0.001 0.000 0.286 331 M C -1.471 175.046 176.300 0.362 0.000 1.113 331 M CA -0.123 55.275 55.300 0.162 0.000 0.959 331 M CB 2.277 35.004 32.600 0.212 0.000 1.776 331 M HN -0.234 nan 8.290 nan 0.000 0.492 332 T N 1.461 116.184 114.554 0.281 0.000 2.932 332 T HA 0.392 4.742 4.350 0.001 0.000 0.318 332 T C -1.567 173.219 174.700 0.145 0.000 1.265 332 T CA -0.372 61.891 62.100 0.272 0.000 1.036 332 T CB 1.909 70.905 68.868 0.213 0.000 1.209 332 T HN 0.665 nan 8.240 nan 0.000 0.484 333 S N 3.210 118.960 115.700 0.083 0.000 2.485 333 S HA 0.301 4.772 4.470 0.001 0.000 0.312 333 S C 1.505 176.122 174.600 0.028 0.000 1.102 333 S CA -0.657 57.562 58.200 0.032 0.000 1.066 333 S CB -0.223 62.964 63.200 -0.021 0.000 1.102 333 S HN 0.545 nan 8.310 nan 0.000 0.519 334 V N 4.986 124.921 119.914 0.035 0.000 2.343 334 V HA 0.004 4.125 4.120 0.001 0.000 0.247 334 V C 0.760 176.864 176.094 0.015 0.000 1.051 334 V CA 1.239 63.556 62.300 0.029 0.000 1.036 334 V CB -0.521 31.320 31.823 0.029 0.000 0.654 334 V HN 0.733 nan 8.190 nan 0.000 0.451 335 L N 0.054 121.283 121.223 0.010 0.000 2.446 335 L HA 0.769 5.110 4.340 0.001 0.000 0.268 335 L C -0.078 176.788 176.870 -0.006 0.000 0.975 335 L CA -0.519 54.321 54.840 0.001 0.000 0.848 335 L CB 1.008 43.069 42.059 0.003 0.000 1.225 335 L HN 0.044 nan 8.230 nan 0.000 0.410 336 A N 5.602 128.413 122.820 -0.015 0.000 2.406 336 A HA 0.618 4.939 4.320 0.001 0.000 0.243 336 A C -2.239 175.333 177.584 -0.020 0.000 1.082 336 A CA -0.962 51.061 52.037 -0.024 0.000 0.786 336 A CB -0.723 18.257 19.000 -0.033 0.000 1.029 336 A HN 0.680 nan 8.150 nan 0.000 0.495 337 P HA 0.103 nan 4.420 nan 0.000 0.258 337 P C -0.337 176.952 177.300 -0.018 0.000 1.172 337 P CA 0.965 64.053 63.100 -0.020 0.000 0.762 337 P CB 0.306 31.991 31.700 -0.025 0.000 0.764 338 S N 1.265 116.957 115.700 -0.013 0.000 2.611 338 S HA 0.695 5.165 4.470 0.001 0.000 0.268 338 S C 0.160 174.754 174.600 -0.009 0.000 1.156 338 S CA -0.710 57.483 58.200 -0.012 0.000 0.817 338 S CB 0.812 64.005 63.200 -0.011 0.000 1.122 338 S HN 0.494 nan 8.310 nan 0.000 0.466 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925