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 2qbg_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 1.048 122.270 121.223 -0.001 0.000 2.348 3 L HA 0.069 4.409 4.340 0.000 0.000 0.200 3 L C 1.169 178.039 176.870 -0.001 0.000 1.154 3 L CA 1.528 56.367 54.840 -0.001 0.000 0.856 3 L CB -0.052 42.006 42.059 -0.001 0.000 1.297 3 L HN 0.468 nan 8.230 nan 0.000 0.550 4 N N -1.509 117.191 118.700 -0.001 0.000 3.826 4 N HA -0.402 4.338 4.740 0.000 0.000 0.217 4 N C 1.251 176.761 175.510 -0.001 0.000 0.197 4 N CA 1.855 54.905 53.050 -0.001 0.000 2.951 4 N CB -1.215 37.272 38.487 -0.001 0.000 1.282 4 N HN 0.891 nan 8.380 nan 0.000 0.338 5 T N 1.683 116.237 114.554 -0.001 0.000 2.736 5 T HA -0.241 4.109 4.350 0.000 0.000 0.265 5 T C 1.074 175.773 174.700 -0.001 0.000 1.031 5 T CA 1.920 64.019 62.100 -0.001 0.000 1.155 5 T CB -1.262 67.605 68.868 -0.000 0.000 0.849 5 T HN 0.518 nan 8.240 nan 0.000 0.471 6 L N 0.780 122.002 121.223 -0.001 0.000 2.433 6 L HA 0.601 4.941 4.340 0.000 0.000 0.275 6 L C -0.465 176.404 176.870 -0.001 0.000 1.128 6 L CA -0.616 54.224 54.840 -0.001 0.000 0.875 6 L CB 0.348 42.406 42.059 -0.001 0.000 1.171 6 L HN 0.009 nan 8.230 nan 0.000 0.463 7 S N 3.003 118.703 115.700 -0.001 0.000 2.648 7 S HA 0.735 5.205 4.470 0.000 0.000 0.305 7 S C -1.941 172.658 174.600 -0.001 0.000 1.094 7 S CA -0.878 57.322 58.200 -0.001 0.000 0.983 7 S CB 1.582 64.782 63.200 -0.001 0.000 1.101 7 S HN 0.669 nan 8.310 nan 0.000 0.514 8 P HA 0.407 nan 4.420 nan 0.000 0.272 8 P C -0.110 177.190 177.300 -0.001 0.000 1.254 8 P CA -0.445 62.654 63.100 -0.001 0.000 0.795 8 P CB 0.094 31.793 31.700 -0.001 0.000 1.022 9 A N 0.277 123.097 122.820 -0.001 0.000 2.311 9 A HA 0.175 4.495 4.320 0.000 0.000 0.269 9 A C 0.217 177.801 177.584 -0.000 0.000 1.514 9 A CA 0.345 52.382 52.037 -0.000 0.000 0.827 9 A CB -0.417 18.583 19.000 -0.000 0.000 1.358 9 A HN 0.519 nan 8.150 nan 0.000 0.549 10 E N -1.185 119.015 120.200 -0.000 0.000 2.101 10 E HA 0.477 4.827 4.350 0.000 0.000 0.260 10 E C 0.230 176.830 176.600 -0.000 0.000 0.897 10 E CA 0.474 56.874 56.400 -0.000 0.000 0.744 10 E CB 0.289 29.989 29.700 -0.000 0.000 1.140 10 E HN 1.472 nan 8.360 nan 0.000 0.419 11 G N 2.776 111.576 108.800 -0.000 0.000 2.148 11 G HA2 -0.234 3.726 3.960 0.000 0.000 0.203 11 G HA3 -0.234 3.726 3.960 0.000 0.000 0.203 11 G C 1.014 175.914 174.900 -0.000 0.000 0.993 11 G CA 0.324 45.424 45.100 -0.000 0.000 0.661 11 G HN 0.420 nan 8.290 nan 0.000 0.518 12 S N -0.175 115.524 115.700 -0.001 0.000 2.562 12 S HA 0.166 4.636 4.470 0.000 0.000 0.221 12 S C 0.764 175.363 174.600 -0.001 0.000 0.975 12 S CA 0.668 58.867 58.200 -0.001 0.000 0.918 12 S CB 0.117 63.316 63.200 -0.001 0.000 0.772 12 S HN 0.448 nan 8.310 nan 0.000 0.531 13 K N 1.481 121.881 120.400 -0.001 0.000 2.664 13 K HA 0.266 4.586 4.320 0.000 0.000 0.234 13 K C -0.914 175.685 176.600 -0.001 0.000 0.980 13 K CA -0.383 55.903 56.287 -0.001 0.000 0.996 13 K CB 1.073 33.573 32.500 -0.001 0.000 1.190 13 K HN -0.206 nan 8.250 nan 0.000 0.479 14 K N 2.229 122.628 120.400 -0.001 0.000 3.216 14 K HA 0.163 4.483 4.320 0.000 0.000 0.277 14 K C 0.858 177.458 176.600 -0.001 0.000 1.246 14 K CA 0.231 56.518 56.287 -0.001 0.000 1.227 14 K CB -0.638 31.861 32.500 -0.001 0.000 1.487 14 K HN 0.751 nan 8.250 nan 0.000 0.341 15 A N 0.539 123.358 122.820 -0.001 0.000 5.159 15 A HA -0.261 4.059 4.320 0.000 0.000 0.362 15 A C 0.832 178.415 177.584 -0.002 0.000 1.583 15 A CA 1.716 53.752 52.037 -0.002 0.000 0.689 15 A CB -1.619 17.380 19.000 -0.001 0.000 1.532 15 A HN 0.772 nan 8.150 nan 0.000 0.417 16 G N -1.889 106.910 108.800 -0.002 0.000 2.301 16 G HA2 0.574 4.534 3.960 0.000 0.000 0.290 16 G HA3 0.574 4.534 3.960 0.000 0.000 0.290 16 G C -0.574 174.324 174.900 -0.003 0.000 1.669 16 G CA 0.487 45.586 45.100 -0.003 0.000 0.945 16 G HN 1.710 nan 8.290 nan 0.000 0.710 17 K N 0.636 121.034 120.400 -0.003 0.000 2.397 17 K HA 0.445 4.765 4.320 0.000 0.000 0.265 17 K C 0.481 177.078 176.600 -0.005 0.000 0.982 17 K CA -0.003 56.281 56.287 -0.004 0.000 0.931 17 K CB 1.154 33.651 32.500 -0.005 0.000 0.943 17 K HN 0.536 nan 8.250 nan 0.000 0.501 18 R N 0.520 121.017 120.500 -0.006 0.000 2.756 18 R HA 0.171 4.511 4.340 0.000 0.000 0.170 18 R C -0.357 175.938 176.300 -0.008 0.000 0.800 18 R CA -0.190 55.907 56.100 -0.006 0.000 1.052 18 R CB -0.391 29.906 30.300 -0.005 0.000 1.437 18 R HN 0.601 nan 8.270 nan 0.000 0.607 19 L N -0.051 121.167 121.223 -0.009 0.000 0.596 19 L HA -0.184 4.156 4.340 0.000 0.000 0.356 19 L C 0.627 177.490 176.870 -0.012 0.000 1.005 19 L CA 1.185 56.018 54.840 -0.012 0.000 1.223 19 L CB -1.048 41.003 42.059 -0.014 0.000 0.021 19 L HN 0.608 nan 8.230 nan 0.000 0.096 20 G N 0.768 109.560 108.800 -0.014 0.000 2.366 20 G HA2 -0.285 3.675 3.960 0.000 0.000 0.299 20 G HA3 -0.285 3.675 3.960 0.000 0.000 0.299 20 G C 0.684 175.578 174.900 -0.009 0.000 1.020 20 G CA 0.645 45.737 45.100 -0.014 0.000 1.026 20 G HN 0.666 nan 8.290 nan 0.000 0.512 21 R N -0.482 120.013 120.500 -0.007 0.000 2.549 21 R HA 0.463 4.803 4.340 0.000 0.000 0.344 21 R C 1.043 177.341 176.300 -0.004 0.000 0.979 21 R CA 0.476 56.572 56.100 -0.005 0.000 1.140 21 R CB 0.439 30.736 30.300 -0.005 0.000 1.377 21 R HN 1.759 nan 8.270 nan 0.000 0.541 22 G N 0.258 109.055 108.800 -0.004 0.000 2.428 22 G HA2 -0.106 3.854 3.960 0.000 0.000 0.681 22 G HA3 -0.106 3.854 3.960 0.000 0.000 0.681 22 G C 0.601 175.501 174.900 -0.000 0.000 1.340 22 G CA -0.707 44.393 45.100 -0.001 0.000 0.915 22 G HN -0.015 nan 8.290 nan 0.000 0.645 23 I N 1.269 121.840 120.570 0.002 0.000 2.264 23 I HA -0.110 4.060 4.170 0.000 0.000 0.248 23 I C 3.000 179.119 176.117 0.003 0.000 1.111 23 I CA 2.041 63.343 61.300 0.004 0.000 1.382 23 I CB -0.436 37.567 38.000 0.006 0.000 1.060 23 I HN 0.770 nan 8.210 nan 0.000 0.418 24 G N 1.036 109.837 108.800 0.002 0.000 2.553 24 G HA2 -0.369 3.591 3.960 0.000 0.000 0.218 24 G HA3 -0.369 3.591 3.960 0.000 0.000 0.218 24 G C 1.775 176.675 174.900 0.001 0.000 1.195 24 G CA 1.437 46.538 45.100 0.002 0.000 0.779 24 G HN 0.524 nan 8.290 nan 0.000 0.577 25 S N 0.010 115.710 115.700 0.000 0.000 2.440 25 S HA 0.160 4.630 4.470 0.000 0.000 0.240 25 S C 2.086 176.686 174.600 0.000 0.000 1.014 25 S CA 1.378 59.578 58.200 -0.000 0.000 0.980 25 S CB -0.599 62.600 63.200 -0.002 0.000 0.775 25 S HN 1.877 nan 8.310 nan 0.000 0.499 26 G N 0.063 108.864 108.800 0.001 0.000 2.141 26 G HA2 -0.186 3.774 3.960 0.000 0.000 0.242 26 G HA3 -0.186 3.774 3.960 0.000 0.000 0.242 26 G C 0.022 174.922 174.900 0.000 0.000 0.982 26 G CA 0.286 45.387 45.100 0.002 0.000 0.662 26 G HN 0.647 nan 8.290 nan 0.000 0.527 27 L N 1.117 122.338 121.223 -0.003 0.000 3.025 27 L HA 0.556 4.896 4.340 0.000 0.000 0.307 27 L C 1.603 178.467 176.870 -0.011 0.000 1.303 27 L CA 0.331 55.167 54.840 -0.007 0.000 0.817 27 L CB 0.542 42.596 42.059 -0.007 0.000 1.227 27 L HN 0.308 nan 8.230 nan 0.000 0.571 28 G N 0.282 109.076 108.800 -0.009 0.000 2.467 28 G HA2 0.062 4.022 3.960 0.000 0.000 0.243 28 G HA3 0.062 4.022 3.960 0.000 0.000 0.243 28 G C 0.027 174.914 174.900 -0.022 0.000 1.521 28 G CA -0.553 44.541 45.100 -0.011 0.000 1.055 28 G HN 0.501 nan 8.290 nan 0.000 0.553 29 K N -0.741 119.646 120.400 -0.023 0.000 2.600 29 K HA 0.102 4.422 4.320 0.000 0.000 0.280 29 K C 0.358 176.915 176.600 -0.073 0.000 0.971 29 K CA 1.014 57.277 56.287 -0.041 0.000 1.053 29 K CB -0.358 32.122 32.500 -0.034 0.000 0.856 29 K HN 1.390 nan 8.250 nan 0.000 0.495 30 T N -1.230 113.270 114.554 -0.091 0.000 3.655 30 T HA -0.155 4.195 4.350 0.000 0.000 0.396 30 T C 0.529 175.182 174.700 -0.078 0.000 0.764 30 T CA 0.292 62.321 62.100 -0.119 0.000 2.058 30 T CB -2.428 66.297 68.868 -0.238 0.000 1.737 30 T HN 1.298 nan 8.240 nan 0.000 0.746 31 G N 1.084 109.854 108.800 -0.051 0.000 2.452 31 G HA2 0.452 4.412 3.960 0.000 0.000 0.290 31 G HA3 0.452 4.412 3.960 0.000 0.000 0.290 31 G C 1.436 176.318 174.900 -0.030 0.000 0.717 31 G CA 0.285 45.365 45.100 -0.033 0.000 1.967 31 G HN 2.429 nan 8.290 nan 0.000 0.471 32 G N 2.107 110.890 108.800 -0.028 0.000 2.356 32 G HA2 -0.305 3.655 3.960 0.000 0.000 0.296 32 G HA3 -0.305 3.655 3.960 0.000 0.000 0.296 32 G C 0.851 175.739 174.900 -0.019 0.000 1.022 32 G CA 0.580 45.669 45.100 -0.018 0.000 0.961 32 G HN 1.335 nan 8.290 nan 0.000 0.510 33 R N -0.713 119.766 120.500 -0.035 0.000 2.642 33 R HA 0.525 4.865 4.340 0.000 0.000 0.435 33 R C 1.168 177.445 176.300 -0.038 0.000 1.046 33 R CA 0.227 56.308 56.100 -0.031 0.000 1.103 33 R CB -0.013 30.266 30.300 -0.035 0.000 1.425 33 R HN 1.583 nan 8.270 nan 0.000 0.586 34 G N 1.563 110.344 108.800 -0.033 0.000 2.633 34 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 34 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 34 G C -1.109 173.734 174.900 -0.096 0.000 1.310 34 G CA 0.055 45.156 45.100 0.001 0.000 0.914 34 G HN 0.621 nan 8.290 nan 0.000 0.569 35 H N 1.068 120.140 119.070 0.004 0.000 2.481 35 H HA 0.586 5.142 4.556 0.000 0.000 0.333 35 H C 0.768 176.098 175.328 0.004 0.000 1.066 35 H CA 0.110 56.160 56.048 0.003 0.000 1.209 35 H CB 1.313 31.077 29.762 0.003 0.000 1.445 35 H HN 0.897 nan 8.280 nan 0.000 0.488 36 K N 1.247 121.693 120.400 0.077 0.000 1.662 36 K HA -0.135 4.185 4.320 0.000 0.000 0.637 36 K C 0.387 177.008 176.600 0.036 0.000 1.779 36 K CA 0.986 57.304 56.287 0.051 0.000 1.097 36 K CB -0.752 31.787 32.500 0.065 0.000 1.876 36 K HN 1.115 nan 8.250 nan 0.000 0.629 37 G N -0.313 108.504 108.800 0.027 0.000 2.663 37 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 37 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 37 G C 0.088 174.994 174.900 0.009 0.000 1.288 37 G CA 0.620 45.733 45.100 0.022 0.000 0.836 37 G HN 0.733 nan 8.290 nan 0.000 0.584 38 Q N -0.269 119.535 119.800 0.006 0.000 2.187 38 Q HA -0.008 4.332 4.340 0.000 0.000 0.199 38 Q C 2.366 178.361 176.000 -0.009 0.000 0.957 38 Q CA 1.366 57.165 55.803 -0.006 0.000 0.857 38 Q CB -0.189 28.541 28.738 -0.014 0.000 0.929 38 Q HN 0.503 nan 8.270 nan 0.000 0.453 39 K N 0.894 121.294 120.400 -0.000 0.000 2.286 39 K HA -0.091 4.229 4.320 0.000 0.000 0.203 39 K C 1.386 177.981 176.600 -0.007 0.000 1.045 39 K CA 0.878 57.164 56.287 -0.001 0.000 0.935 39 K CB -0.264 32.241 32.500 0.009 0.000 0.737 39 K HN 0.233 nan 8.250 nan 0.000 0.460 40 S N -0.013 115.682 115.700 -0.008 0.000 2.738 40 S HA 0.477 4.947 4.470 0.000 0.000 0.284 40 S C -0.697 173.893 174.600 -0.017 0.000 1.146 40 S CA -0.649 57.542 58.200 -0.016 0.000 0.997 40 S CB 1.202 64.390 63.200 -0.020 0.000 1.081 40 S HN 0.307 nan 8.310 nan 0.000 0.553 41 R N 0.031 120.519 120.500 -0.020 0.000 1.050 41 R HA -0.081 4.259 4.340 0.000 0.000 0.427 41 R C -0.232 176.057 176.300 -0.018 0.000 1.355 41 R CA 0.543 56.632 56.100 -0.018 0.000 1.110 41 R CB -2.004 28.287 30.300 -0.016 0.000 3.300 41 R HN 1.183 nan 8.270 nan 0.000 0.509 42 S N 1.373 117.062 115.700 -0.017 0.000 2.561 42 S HA 0.285 4.755 4.470 0.000 0.000 0.294 42 S C 1.550 176.139 174.600 -0.018 0.000 1.294 42 S CA 0.226 58.416 58.200 -0.017 0.000 1.055 42 S CB 1.301 64.492 63.200 -0.015 0.000 0.819 42 S HN 1.864 nan 8.310 nan 0.000 0.503 43 G N 1.917 110.706 108.800 -0.019 0.000 2.180 43 G HA2 -0.123 3.837 3.960 0.000 0.000 0.263 43 G HA3 -0.123 3.837 3.960 0.000 0.000 0.263 43 G C 0.425 175.309 174.900 -0.028 0.000 0.989 43 G CA 0.103 45.189 45.100 -0.023 0.000 0.692 43 G HN 1.550 nan 8.290 nan 0.000 0.526 44 G N -0.557 108.228 108.800 -0.025 0.000 2.325 44 G HA2 0.813 4.773 3.960 0.000 0.000 0.298 44 G HA3 0.813 4.773 3.960 0.000 0.000 0.298 44 G C 0.296 175.179 174.900 -0.028 0.000 1.134 44 G CA 0.303 45.387 45.100 -0.028 0.000 0.876 44 G HN 1.714 nan 8.290 nan 0.000 0.452 45 G N -0.030 108.746 108.800 -0.039 0.000 2.318 45 G HA2 0.488 4.448 3.960 0.000 0.000 0.302 45 G HA3 0.488 4.448 3.960 0.000 0.000 0.302 45 G C -0.433 174.426 174.900 -0.068 0.000 1.633 45 G CA -0.174 44.903 45.100 -0.037 0.000 0.965 45 G HN 1.535 nan 8.290 nan 0.000 0.698 46 V N -0.580 119.294 119.914 -0.067 0.000 3.319 46 V HA 0.815 4.935 4.120 0.000 0.000 0.303 46 V C 1.020 177.069 176.094 -0.075 0.000 1.094 46 V CA -0.082 62.137 62.300 -0.136 0.000 1.106 46 V CB 0.798 32.585 31.823 -0.059 0.000 1.099 46 V HN 1.286 nan 8.190 nan 0.000 0.476 47 R N 1.161 121.606 120.500 -0.092 0.000 2.527 47 R HA 0.600 4.940 4.340 0.000 0.000 0.243 47 R C -0.206 176.143 176.300 0.082 0.000 1.206 47 R CA -0.987 55.109 56.100 -0.005 0.000 1.134 47 R CB 0.446 30.739 30.300 -0.010 0.000 1.347 47 R HN 0.661 nan 8.270 nan 0.000 0.580 48 R N -0.561 119.973 120.500 0.056 0.000 2.491 48 R HA 0.240 4.580 4.340 0.000 0.000 0.283 48 R C 0.791 177.149 176.300 0.097 0.000 1.072 48 R CA 1.133 57.262 56.100 0.049 0.000 1.048 48 R CB 0.688 30.976 30.300 -0.020 0.000 0.983 48 R HN 0.969 nan 8.270 nan 0.000 0.450 49 G N 2.365 111.237 108.800 0.120 0.000 2.396 49 G HA2 -0.350 3.610 3.960 0.000 0.000 0.242 49 G HA3 -0.350 3.610 3.960 0.000 0.000 0.242 49 G C 0.118 175.208 174.900 0.317 0.000 1.069 49 G CA 0.002 45.250 45.100 0.247 0.000 0.633 49 G HN 0.556 nan 8.290 nan 0.000 0.517 50 F N 3.291 123.327 119.950 0.144 0.000 2.578 50 F HA 0.430 4.957 4.527 0.000 0.000 0.376 50 F C 1.150 176.992 175.800 0.070 0.000 1.085 50 F CA 0.966 59.026 58.000 0.100 0.000 1.260 50 F CB 0.550 39.591 39.000 0.068 0.000 1.095 50 F HN 0.366 nan 8.300 nan 0.000 0.573 51 E N 4.219 124.205 120.200 -0.356 0.000 4.139 51 E HA 0.445 4.795 4.350 0.000 0.000 0.227 51 E C 0.568 176.987 176.600 -0.303 0.000 1.187 51 E CA -0.079 56.218 56.400 -0.171 0.000 1.324 51 E CB 0.442 30.085 29.700 -0.095 0.000 1.207 51 E HN 0.888 nan 8.360 nan 0.000 0.422 52 G N 1.110 109.699 108.800 -0.351 0.000 4.677 52 G HA2 -0.318 3.642 3.960 0.000 0.000 0.215 52 G HA3 -0.318 3.642 3.960 0.000 0.000 0.215 52 G C 0.852 175.518 174.900 -0.390 0.000 1.506 52 G CA -0.003 45.000 45.100 -0.161 0.000 1.016 52 G HN 1.122 nan 8.290 nan 0.000 0.653 53 G N -0.133 108.380 108.800 -0.478 0.000 4.452 53 G HA2 0.418 4.378 3.960 0.000 0.000 0.157 53 G HA3 0.418 4.378 3.960 0.000 0.000 0.157 53 G C 0.430 175.174 174.900 -0.260 0.000 0.823 53 G CA 1.163 46.054 45.100 -0.348 0.000 0.808 53 G HN 1.424 nan 8.290 nan 0.000 0.443 54 Q N 0.487 120.148 119.800 -0.232 0.000 2.432 54 Q HA 0.511 4.851 4.340 0.000 0.000 0.264 54 Q C 0.303 176.191 176.000 -0.186 0.000 1.035 54 Q CA -0.445 55.260 55.803 -0.163 0.000 0.908 54 Q CB 0.725 29.388 28.738 -0.125 0.000 1.280 54 Q HN 0.053 nan 8.270 nan 0.000 0.455 55 M N 3.489 123.003 119.600 -0.144 0.000 2.504 55 M HA 0.073 4.553 4.480 0.000 0.000 0.378 55 M C -2.268 173.917 176.300 -0.191 0.000 1.706 55 M CA -1.318 53.885 55.300 -0.162 0.000 1.036 55 M CB 0.089 32.616 32.600 -0.122 0.000 2.129 55 M HN 0.535 nan 8.290 nan 0.000 0.474 56 P HA -0.090 nan 4.420 nan 0.000 0.267 56 P C 0.687 177.858 177.300 -0.216 0.000 1.201 56 P CA -0.222 62.719 63.100 -0.265 0.000 0.775 56 P CB 0.461 31.865 31.700 -0.493 0.000 0.854 57 L N 3.821 125.019 121.223 -0.041 0.000 2.081 57 L HA -0.181 4.159 4.340 0.000 0.000 0.212 57 L C 1.569 178.465 176.870 0.044 0.000 1.080 57 L CA 1.801 56.653 54.840 0.020 0.000 0.754 57 L CB -1.532 40.577 42.059 0.083 0.000 0.893 57 L HN 0.479 nan 8.230 nan 0.000 0.433 58 Y N -2.410 117.898 120.300 0.012 0.000 2.506 58 Y HA 0.316 4.866 4.550 0.000 0.000 0.333 58 Y C 1.554 177.463 175.900 0.015 0.000 1.177 58 Y CA -0.318 57.793 58.100 0.018 0.000 1.292 58 Y CB -0.414 38.055 38.460 0.016 0.000 1.124 58 Y HN 0.019 nan 8.280 nan 0.000 0.507 59 R N 0.453 120.779 120.500 -0.290 0.000 3.059 59 R HA 0.171 4.511 4.340 0.000 0.000 0.161 59 R C 1.955 178.182 176.300 -0.121 0.000 0.758 59 R CA 0.787 56.723 56.100 -0.273 0.000 1.064 59 R CB -0.203 29.847 30.300 -0.417 0.000 1.538 59 R HN 0.394 nan 8.270 nan 0.000 0.574 60 R N 0.848 121.284 120.500 -0.107 0.000 2.152 60 R HA 0.026 4.366 4.340 0.000 0.000 0.232 60 R C 0.160 176.450 176.300 -0.016 0.000 1.117 60 R CA 0.824 56.891 56.100 -0.056 0.000 0.981 60 R CB -0.472 29.797 30.300 -0.052 0.000 0.870 60 R HN -0.113 nan 8.270 nan 0.000 0.451 61 L N 2.082 123.309 121.223 0.005 0.000 2.326 61 L HA 0.308 4.648 4.340 0.000 0.000 0.278 61 L C -1.876 175.038 176.870 0.074 0.000 1.092 61 L CA -2.212 52.656 54.840 0.048 0.000 0.810 61 L CB 0.359 42.466 42.059 0.079 0.000 1.153 61 L HN -0.128 nan 8.230 nan 0.000 0.439 62 P HA 0.125 nan 4.420 nan 0.000 0.272 62 P C -1.095 176.316 177.300 0.185 0.000 1.248 62 P CA -0.340 62.830 63.100 0.117 0.000 0.799 62 P CB 0.283 32.050 31.700 0.111 0.000 0.997 63 K N 0.978 121.476 120.400 0.162 0.000 2.575 63 K HA 0.369 4.689 4.320 0.000 0.000 0.236 63 K C -0.928 175.755 176.600 0.138 0.000 0.976 63 K CA -0.535 55.818 56.287 0.111 0.000 0.985 63 K CB 0.061 32.582 32.500 0.034 0.000 1.198 63 K HN 0.349 nan 8.250 nan 0.000 0.464 64 F N 0.798 120.773 119.950 0.043 0.000 2.405 64 F HA 0.528 5.055 4.527 0.000 0.000 0.358 64 F C 0.461 176.303 175.800 0.069 0.000 1.151 64 F CA -0.808 57.224 58.000 0.053 0.000 1.161 64 F CB 0.724 39.753 39.000 0.047 0.000 1.245 64 F HN 0.521 nan 8.300 nan 0.000 0.545 65 G N 2.761 111.595 108.800 0.056 0.000 2.782 65 G HA2 0.544 4.504 3.960 0.000 0.000 0.201 65 G HA3 0.544 4.504 3.960 0.000 0.000 0.201 65 G C -1.030 173.993 174.900 0.205 0.000 1.374 65 G CA -0.878 44.240 45.100 0.030 0.000 1.039 65 G HN 0.959 nan 8.290 nan 0.000 0.576 66 F N 0.275 120.216 119.950 -0.015 0.000 2.161 66 F HA -0.095 4.432 4.527 0.000 0.000 0.521 66 F C -0.063 175.736 175.800 -0.001 0.000 1.288 66 F CA -0.357 57.644 58.000 0.002 0.000 1.670 66 F CB -1.549 37.465 39.000 0.022 0.000 2.671 66 F HN 0.917 nan 8.300 nan 0.000 0.724 67 T N 2.870 117.288 114.554 -0.227 0.000 2.795 67 T HA 0.537 4.887 4.350 0.000 0.000 0.282 67 T C 1.228 175.644 174.700 -0.474 0.000 0.980 67 T CA -0.052 61.846 62.100 -0.336 0.000 1.012 67 T CB 1.624 70.413 68.868 -0.132 0.000 0.936 67 T HN 1.634 nan 8.240 nan 0.000 0.457 68 S N 3.041 118.454 115.700 -0.478 0.000 2.406 68 S HA -0.365 4.105 4.470 0.000 0.000 0.242 68 S C 1.681 176.187 174.600 -0.157 0.000 1.079 68 S CA 1.557 59.551 58.200 -0.344 0.000 1.133 68 S CB -0.903 62.179 63.200 -0.196 0.000 1.005 68 S HN 0.950 nan 8.310 nan 0.000 0.443 69 R N 0.755 121.199 120.500 -0.093 0.000 3.875 69 R HA -0.182 4.158 4.340 0.000 0.000 0.321 69 R C 0.769 177.073 176.300 0.008 0.000 1.196 69 R CA 1.647 57.735 56.100 -0.020 0.000 0.868 69 R CB -1.653 28.657 30.300 0.018 0.000 1.333 69 R HN 0.863 nan 8.270 nan 0.000 0.522 70 K N -2.750 117.648 120.400 -0.003 0.000 2.937 70 K HA 0.230 4.550 4.320 0.000 0.000 0.194 70 K C 1.368 177.996 176.600 0.046 0.000 1.589 70 K CA 0.475 56.786 56.287 0.039 0.000 1.303 70 K CB -0.341 32.169 32.500 0.017 0.000 1.864 70 K HN 0.033 nan 8.250 nan 0.000 0.608 71 A N 1.423 124.240 122.820 -0.005 0.000 2.131 71 A HA -0.026 4.294 4.320 0.000 0.000 0.220 71 A C 2.079 179.674 177.584 0.018 0.000 1.158 71 A CA 1.780 53.818 52.037 0.001 0.000 0.665 71 A CB -0.606 18.371 19.000 -0.037 0.000 0.795 71 A HN 0.459 nan 8.150 nan 0.000 0.460 72 A N 0.365 123.193 122.820 0.014 0.000 2.015 72 A HA 0.059 4.379 4.320 0.000 0.000 0.219 72 A C 1.762 179.364 177.584 0.031 0.000 1.163 72 A CA 1.247 53.292 52.037 0.013 0.000 0.646 72 A CB -0.551 18.451 19.000 0.003 0.000 0.806 72 A HN 1.065 nan 8.150 nan 0.000 0.448 73 I N -3.927 116.681 120.570 0.064 0.000 3.889 73 I HA 0.311 4.481 4.170 0.000 0.000 0.332 73 I C -0.558 175.636 176.117 0.129 0.000 1.493 73 I CA -0.067 61.275 61.300 0.071 0.000 1.158 73 I CB 0.376 38.419 38.000 0.071 0.000 1.117 73 I HN -0.112 nan 8.210 nan 0.000 0.411 74 T N 2.268 116.898 114.554 0.128 0.000 2.864 74 T HA 0.710 5.060 4.350 0.000 0.000 0.310 74 T C 0.317 175.066 174.700 0.082 0.000 1.040 74 T CA -0.361 61.835 62.100 0.160 0.000 0.977 74 T CB 1.400 70.359 68.868 0.152 0.000 0.976 74 T HN 0.425 nan 8.240 nan 0.000 0.459 75 A N 2.550 125.411 122.820 0.067 0.000 2.250 75 A HA 0.724 5.044 4.320 0.000 0.000 0.283 75 A C 0.178 177.785 177.584 0.037 0.000 1.206 75 A CA -0.556 51.504 52.037 0.038 0.000 0.840 75 A CB 0.515 19.528 19.000 0.023 0.000 1.220 75 A HN 0.750 nan 8.150 nan 0.000 0.505 76 E N 0.277 120.492 120.200 0.024 0.000 2.621 76 E HA 0.426 4.776 4.350 0.000 0.000 0.263 76 E C -1.353 175.256 176.600 0.015 0.000 1.033 76 E CA -0.263 56.150 56.400 0.021 0.000 0.778 76 E CB 0.483 30.192 29.700 0.015 0.000 1.426 76 E HN 0.548 nan 8.360 nan 0.000 0.394 77 I N 3.379 123.959 120.570 0.017 0.000 2.779 77 I HA 0.226 4.396 4.170 0.000 0.000 0.285 77 I C 0.553 176.676 176.117 0.010 0.000 1.134 77 I CA 0.017 61.324 61.300 0.012 0.000 1.398 77 I CB 0.646 38.654 38.000 0.012 0.000 1.404 77 I HN 0.463 nan 8.210 nan 0.000 0.587 78 R N 4.391 124.896 120.500 0.008 0.000 2.854 78 R HA 0.499 4.839 4.340 0.000 0.000 0.271 78 R C 0.197 176.501 176.300 0.006 0.000 0.994 78 R CA -0.969 55.135 56.100 0.007 0.000 0.945 78 R CB 1.015 31.318 30.300 0.005 0.000 1.194 78 R HN 0.456 nan 8.270 nan 0.000 0.476 79 L N 0.887 122.113 121.223 0.005 0.000 2.265 79 L HA -0.164 4.176 4.340 0.000 0.000 0.215 79 L C 1.886 178.759 176.870 0.004 0.000 1.117 79 L CA 1.554 56.397 54.840 0.005 0.000 0.782 79 L CB -0.444 41.618 42.059 0.004 0.000 0.914 79 L HN 0.860 nan 8.230 nan 0.000 0.441 80 S N -1.768 113.934 115.700 0.003 0.000 2.474 80 S HA -0.069 4.401 4.470 0.000 0.000 0.235 80 S C 0.744 175.346 174.600 0.002 0.000 0.997 80 S CA 0.367 58.569 58.200 0.003 0.000 0.949 80 S CB -0.346 62.855 63.200 0.002 0.000 0.766 80 S HN 0.375 nan 8.310 nan 0.000 0.517 81 D N 1.128 121.530 120.400 0.003 0.000 2.430 81 D HA 0.526 5.166 4.640 0.000 0.000 0.285 81 D C 1.479 177.781 176.300 0.002 0.000 1.210 81 D CA -0.252 53.749 54.000 0.002 0.000 1.080 81 D CB -0.050 40.752 40.800 0.003 0.000 1.134 81 D HN 0.176 nan 8.370 nan 0.000 0.562 82 L N -1.115 120.109 121.223 0.002 0.000 3.159 82 L HA -0.340 4.000 4.340 0.000 0.000 0.370 82 L C 1.668 178.538 176.870 0.001 0.000 1.458 82 L CA 1.835 56.676 54.840 0.002 0.000 3.093 82 L CB -1.700 40.361 42.059 0.003 0.000 1.152 82 L HN 0.479 nan 8.230 nan 0.000 0.779 83 A N 0.493 123.314 122.820 0.001 0.000 2.263 83 A HA 0.016 4.336 4.320 0.000 0.000 0.205 83 A C 1.414 178.998 177.584 0.000 0.000 1.226 83 A CA 1.605 53.643 52.037 0.001 0.000 0.810 83 A CB -0.579 18.422 19.000 0.001 0.000 0.784 83 A HN 0.705 nan 8.150 nan 0.000 0.486 84 K N -2.163 118.237 120.400 0.000 0.000 2.603 84 K HA 0.248 4.568 4.320 0.000 0.000 0.195 84 K C 0.040 176.639 176.600 -0.001 0.000 1.213 84 K CA 0.024 56.310 56.287 -0.001 0.000 1.084 84 K CB -0.192 32.308 32.500 -0.001 0.000 0.981 84 K HN -0.002 nan 8.250 nan 0.000 0.577 85 V N 2.688 122.601 119.914 -0.001 0.000 3.451 85 V HA -0.004 4.116 4.120 0.000 0.000 0.332 85 V C -0.238 175.855 176.094 -0.002 0.000 1.198 85 V CA 0.642 62.941 62.300 -0.002 0.000 1.317 85 V CB -1.697 30.125 31.823 -0.001 0.000 1.117 85 V HN 0.638 nan 8.190 nan 0.000 0.421 86 E N 0.832 121.031 120.200 -0.002 0.000 2.811 86 E HA -0.031 4.319 4.350 0.000 0.000 0.150 86 E C 0.369 176.968 176.600 -0.002 0.000 1.823 86 E CA 1.340 57.739 56.400 -0.002 0.000 0.661 86 E CB -1.275 28.423 29.700 -0.003 0.000 1.086 86 E HN 1.479 nan 8.360 nan 0.000 0.354 87 G N 0.800 109.599 108.800 -0.001 0.000 2.542 87 G HA2 0.019 3.979 3.960 0.000 0.000 0.235 87 G HA3 0.019 3.979 3.960 0.000 0.000 0.235 87 G C 0.762 175.662 174.900 -0.000 0.000 1.286 87 G CA 0.031 45.130 45.100 -0.001 0.000 0.904 87 G HN 1.270 nan 8.290 nan 0.000 0.577 88 G N -1.814 106.986 108.800 -0.000 0.000 2.582 88 G HA2 0.593 4.553 3.960 0.000 0.000 0.232 88 G HA3 0.593 4.553 3.960 0.000 0.000 0.232 88 G C 1.070 175.970 174.900 0.000 0.000 1.458 88 G CA 1.161 46.261 45.100 0.000 0.000 1.062 88 G HN 2.430 nan 8.290 nan 0.000 0.566 89 V N -1.357 118.557 119.914 0.001 0.000 5.008 89 V HA -0.181 3.939 4.120 0.000 0.000 0.396 89 V C 0.168 176.262 176.094 0.000 0.000 0.688 89 V CA 0.302 62.603 62.300 0.001 0.000 1.527 89 V CB -0.663 31.160 31.823 0.000 0.000 1.817 89 V HN 0.714 nan 8.190 nan 0.000 0.473 90 V N 7.854 127.769 119.914 0.002 0.000 2.071 90 V HA 0.190 4.310 4.120 0.000 0.000 0.254 90 V C 1.003 177.097 176.094 0.001 0.000 1.456 90 V CA 0.173 62.474 62.300 0.001 0.000 1.383 90 V CB 0.030 31.855 31.823 0.004 0.000 1.433 90 V HN 0.925 nan 8.190 nan 0.000 0.499 91 D N 1.654 122.053 120.400 -0.002 0.000 2.443 91 D HA -0.020 4.620 4.640 0.000 0.000 0.234 91 D C 1.567 177.863 176.300 -0.008 0.000 1.172 91 D CA 0.133 54.130 54.000 -0.005 0.000 0.878 91 D CB 1.179 41.975 40.800 -0.008 0.000 1.204 91 D HN 0.386 nan 8.370 nan 0.000 0.453 92 L N 1.345 122.562 121.223 -0.010 0.000 2.089 92 L HA -0.241 4.099 4.340 0.000 0.000 0.213 92 L C 1.607 178.459 176.870 -0.030 0.000 1.079 92 L CA 1.198 56.027 54.840 -0.019 0.000 0.758 92 L CB -0.849 41.193 42.059 -0.029 0.000 0.891 92 L HN 0.348 nan 8.230 nan 0.000 0.433 93 N N -0.765 117.918 118.700 -0.028 0.000 2.178 93 N HA 0.073 4.813 4.740 0.000 0.000 0.255 93 N C 0.999 176.497 175.510 -0.020 0.000 1.245 93 N CA 0.548 53.580 53.050 -0.030 0.000 0.893 93 N CB -0.568 37.900 38.487 -0.031 0.000 1.211 93 N HN 0.131 nan 8.380 nan 0.000 0.383 94 T N 1.159 115.703 114.554 -0.017 0.000 12.792 94 T HA -0.259 4.091 4.350 0.000 0.000 0.419 94 T C 1.661 176.354 174.700 -0.011 0.000 1.441 94 T CA 2.606 64.699 62.100 -0.012 0.000 2.374 94 T CB -1.576 67.287 68.868 -0.009 0.000 2.832 94 T HN 0.406 nan 8.240 nan 0.000 0.733 95 L N 1.677 122.894 121.223 -0.010 0.000 2.103 95 L HA -0.226 4.114 4.340 0.000 0.000 0.215 95 L C 2.541 179.405 176.870 -0.010 0.000 1.080 95 L CA 2.314 57.150 54.840 -0.008 0.000 0.764 95 L CB -0.599 41.456 42.059 -0.006 0.000 0.890 95 L HN 0.394 nan 8.230 nan 0.000 0.435 96 K N -0.170 120.221 120.400 -0.015 0.000 1.991 96 K HA -0.162 4.158 4.320 0.000 0.000 0.212 96 K C 2.288 178.880 176.600 -0.013 0.000 1.049 96 K CA 1.530 57.807 56.287 -0.016 0.000 0.932 96 K CB -0.482 32.004 32.500 -0.023 0.000 0.717 96 K HN 0.341 nan 8.250 nan 0.000 0.441 97 A N 1.417 124.229 122.820 -0.013 0.000 2.024 97 A HA -0.112 4.208 4.320 0.000 0.000 0.220 97 A C 2.173 179.751 177.584 -0.008 0.000 1.164 97 A CA 1.780 53.811 52.037 -0.011 0.000 0.643 97 A CB -0.572 18.422 19.000 -0.010 0.000 0.806 97 A HN 0.375 nan 8.150 nan 0.000 0.451 98 A N -0.665 122.150 122.820 -0.008 0.000 2.252 98 A HA 0.152 4.472 4.320 0.000 0.000 0.207 98 A C 0.631 178.211 177.584 -0.006 0.000 1.194 98 A CA 0.433 52.466 52.037 -0.006 0.000 0.809 98 A CB -1.029 17.968 19.000 -0.005 0.000 0.814 98 A HN 0.698 nan 8.150 nan 0.000 0.482 99 N N -1.200 117.496 118.700 -0.007 0.000 2.671 99 N HA -0.168 4.572 4.740 0.000 0.000 0.261 99 N C -0.258 175.249 175.510 -0.005 0.000 1.053 99 N CA 0.737 53.783 53.050 -0.006 0.000 0.732 99 N CB -0.846 37.638 38.487 -0.006 0.000 0.887 99 N HN 0.628 nan 8.380 nan 0.000 0.546 100 I N 0.183 120.750 120.570 -0.006 0.000 2.795 100 I HA 0.122 4.292 4.170 0.000 0.000 0.314 100 I C -0.672 175.443 176.117 -0.004 0.000 1.502 100 I CA -0.171 61.126 61.300 -0.004 0.000 0.781 100 I CB 0.072 38.071 38.000 -0.002 0.000 1.902 100 I HN 0.184 nan 8.210 nan 0.000 0.681 101 I N 0.506 121.072 120.570 -0.006 0.000 3.121 101 I HA 0.473 4.643 4.170 0.000 0.000 0.274 101 I C 0.659 176.770 176.117 -0.010 0.000 1.011 101 I CA 0.925 62.220 61.300 -0.007 0.000 1.782 101 I CB 0.598 38.591 38.000 -0.012 0.000 1.850 101 I HN 0.194 nan 8.210 nan 0.000 0.382 102 G N 1.650 110.441 108.800 -0.015 0.000 2.873 102 G HA2 0.057 4.017 3.960 0.000 0.000 0.507 102 G HA3 0.057 4.017 3.960 0.000 0.000 0.507 102 G C -0.051 174.834 174.900 -0.025 0.000 1.440 102 G CA -0.499 44.591 45.100 -0.017 0.000 1.016 102 G HN 0.051 nan 8.290 nan 0.000 0.615 103 I N 0.995 121.551 120.570 -0.023 0.000 2.479 103 I HA -0.232 3.938 4.170 0.000 0.000 0.258 103 I C 2.658 178.754 176.117 -0.036 0.000 1.165 103 I CA 1.701 62.985 61.300 -0.028 0.000 1.422 103 I CB -0.004 37.983 38.000 -0.022 0.000 1.087 103 I HN 0.604 nan 8.210 nan 0.000 0.441 104 Q N -0.305 119.475 119.800 -0.033 0.000 2.250 104 Q HA 0.143 4.483 4.340 0.000 0.000 0.200 104 Q C 1.110 177.076 176.000 -0.056 0.000 0.941 104 Q CA 0.169 55.950 55.803 -0.037 0.000 0.872 104 Q CB 0.225 28.950 28.738 -0.021 0.000 0.965 104 Q HN 0.339 nan 8.270 nan 0.000 0.480 105 I N 2.187 122.726 120.570 -0.052 0.000 2.993 105 I HA -0.192 3.978 4.170 0.000 0.000 0.301 105 I C 1.262 177.279 176.117 -0.166 0.000 1.229 105 I CA 1.264 62.522 61.300 -0.069 0.000 1.435 105 I CB 0.172 38.146 38.000 -0.044 0.000 1.328 105 I HN 0.303 nan 8.210 nan 0.000 0.584 106 E N 3.471 123.494 120.200 -0.295 0.000 2.603 106 E HA 0.191 4.541 4.350 0.000 0.000 0.224 106 E C -0.966 174.998 176.600 -1.061 0.000 0.896 106 E CA 0.174 56.146 56.400 -0.712 0.000 1.224 106 E CB 0.869 29.982 29.700 -0.979 0.000 1.206 106 E HN 0.436 nan 8.360 nan 0.000 0.576 107 F N 0.452 120.401 119.950 -0.002 0.000 2.631 107 F HA 0.725 5.252 4.527 0.000 0.000 0.308 107 F C -0.465 175.333 175.800 -0.003 0.000 1.097 107 F CA -1.184 56.815 58.000 -0.002 0.000 0.952 107 F CB 2.021 41.020 39.000 -0.001 0.000 1.307 107 F HN -0.177 nan 8.300 nan 0.000 0.450 108 A N 1.536 124.466 122.820 0.184 0.000 2.590 108 A HA 0.697 5.017 4.320 0.000 0.000 0.294 108 A C -1.695 175.933 177.584 0.073 0.000 1.046 108 A CA -1.086 51.010 52.037 0.098 0.000 0.684 108 A CB 1.807 20.840 19.000 0.054 0.000 1.279 108 A HN 0.548 nan 8.150 nan 0.000 0.415 109 K N 0.530 120.960 120.400 0.050 0.000 2.211 109 K HA 0.620 4.940 4.320 0.000 0.000 0.237 109 K C 0.606 177.221 176.600 0.025 0.000 1.002 109 K CA -0.657 55.651 56.287 0.035 0.000 0.885 109 K CB 1.795 34.311 32.500 0.026 0.000 1.136 109 K HN 0.373 nan 8.250 nan 0.000 0.448 110 V N 0.576 120.502 119.914 0.020 0.000 2.492 110 V HA -0.047 4.073 4.120 0.000 0.000 0.241 110 V C 0.669 176.771 176.094 0.012 0.000 1.041 110 V CA 0.321 62.629 62.300 0.015 0.000 1.057 110 V CB -0.455 31.376 31.823 0.013 0.000 0.711 110 V HN 0.656 nan 8.190 nan 0.000 0.468 111 I N -1.148 119.428 120.570 0.011 0.000 9.092 111 I HA -0.231 3.939 4.170 0.000 0.000 0.126 111 I C -0.488 175.633 176.117 0.007 0.000 1.832 111 I CA 0.207 61.512 61.300 0.009 0.000 2.088 111 I CB -0.885 37.121 38.000 0.009 0.000 3.892 111 I HN 0.295 nan 8.210 nan 0.000 0.185 112 L N 3.004 124.231 121.223 0.006 0.000 2.255 112 L HA 0.637 4.977 4.340 0.000 0.000 0.289 112 L C 0.966 177.839 176.870 0.005 0.000 1.046 112 L CA 0.209 55.052 54.840 0.005 0.000 0.816 112 L CB 1.222 43.284 42.059 0.004 0.000 1.197 112 L HN 0.774 nan 8.230 nan 0.000 0.427 113 A N 3.397 126.219 122.820 0.004 0.000 2.035 113 A HA 0.525 4.845 4.320 0.000 0.000 0.208 113 A C 1.330 178.916 177.584 0.003 0.000 1.206 113 A CA 0.587 52.627 52.037 0.004 0.000 0.773 113 A CB 0.087 19.090 19.000 0.004 0.000 0.878 113 A HN 1.306 nan 8.150 nan 0.000 0.469 114 G N -0.586 108.215 108.800 0.003 0.000 2.147 114 G HA2 0.071 4.031 3.960 0.000 0.000 0.128 114 G HA3 0.071 4.031 3.960 0.000 0.000 0.128 114 G C -0.511 174.391 174.900 0.003 0.000 1.026 114 G CA 0.108 45.210 45.100 0.003 0.000 0.693 114 G HN 0.574 nan 8.290 nan 0.000 0.499 115 E N -1.834 118.368 120.200 0.003 0.000 2.454 115 E HA 0.863 5.213 4.350 0.000 0.000 0.279 115 E C 0.296 176.898 176.600 0.003 0.000 1.029 115 E CA -0.181 56.220 56.400 0.002 0.000 0.831 115 E CB 2.259 31.960 29.700 0.002 0.000 1.405 115 E HN 1.046 nan 8.360 nan 0.000 0.463 116 V N -1.275 118.641 119.914 0.002 0.000 5.865 116 V HA -0.135 3.985 4.120 0.000 0.000 0.107 116 V C 0.522 176.618 176.094 0.002 0.000 1.135 116 V CA 1.654 63.956 62.300 0.003 0.000 0.626 116 V CB -0.516 31.309 31.823 0.003 0.000 0.760 116 V HN 0.818 nan 8.190 nan 0.000 0.704 117 T N 1.055 115.610 114.554 0.002 0.000 13.359 117 T HA -0.396 3.954 4.350 0.000 0.000 0.419 117 T C 0.931 175.632 174.700 0.002 0.000 1.441 117 T CA 3.220 65.322 62.100 0.002 0.000 2.357 117 T CB -2.026 66.843 68.868 0.001 0.000 2.803 117 T HN 1.866 nan 8.240 nan 0.000 0.589 118 T N 5.591 120.146 114.554 0.002 0.000 2.902 118 T HA 0.327 4.677 4.350 0.000 0.000 0.301 118 T C -2.798 171.903 174.700 0.002 0.000 1.012 118 T CA -1.199 60.901 62.100 0.001 0.000 1.151 118 T CB 0.441 69.309 68.868 0.001 0.000 0.946 118 T HN 0.178 nan 8.240 nan 0.000 0.542 119 P HA 0.239 nan 4.420 nan 0.000 0.264 119 P C -1.082 176.219 177.300 0.002 0.000 1.236 119 P CA -0.111 62.990 63.100 0.002 0.000 0.811 119 P CB 0.342 32.043 31.700 0.002 0.000 0.840 120 V N 3.053 122.969 119.914 0.003 0.000 2.823 120 V HA 0.620 4.740 4.120 0.000 0.000 0.312 120 V C 0.195 176.291 176.094 0.003 0.000 1.072 120 V CA -0.661 61.640 62.300 0.003 0.000 0.937 120 V CB 2.447 34.271 31.823 0.003 0.000 1.013 120 V HN 0.491 nan 8.190 nan 0.000 0.430 121 T N 0.039 114.595 114.554 0.003 0.000 2.864 121 T HA 0.580 4.930 4.350 0.000 0.000 0.310 121 T C -0.450 174.252 174.700 0.005 0.000 1.040 121 T CA -0.630 61.473 62.100 0.004 0.000 0.977 121 T CB 0.802 69.673 68.868 0.004 0.000 0.976 121 T HN 0.842 nan 8.240 nan 0.000 0.459 122 V N 2.053 121.971 119.914 0.006 0.000 2.655 122 V HA 0.545 4.665 4.120 0.000 0.000 0.300 122 V C 0.432 176.531 176.094 0.008 0.000 1.044 122 V CA -0.691 61.614 62.300 0.008 0.000 1.095 122 V CB 0.145 31.974 31.823 0.010 0.000 0.952 122 V HN 0.868 nan 8.190 nan 0.000 0.485 123 R N 2.734 123.238 120.500 0.007 0.000 2.670 123 R HA 0.547 4.887 4.340 0.000 0.000 0.289 123 R C 0.832 177.138 176.300 0.010 0.000 0.965 123 R CA -0.067 56.037 56.100 0.008 0.000 0.899 123 R CB 1.688 31.991 30.300 0.004 0.000 1.173 123 R HN 1.446 nan 8.270 nan 0.000 0.456 124 G N 2.637 111.445 108.800 0.013 0.000 2.395 124 G HA2 -0.264 3.696 3.960 0.000 0.000 0.300 124 G HA3 -0.264 3.696 3.960 0.000 0.000 0.300 124 G C -0.294 174.622 174.900 0.028 0.000 0.998 124 G CA 0.708 45.819 45.100 0.018 0.000 1.046 124 G HN 0.398 nan 8.290 nan 0.000 0.513 125 L N -2.465 118.778 121.223 0.034 0.000 2.510 125 L HA 0.751 5.091 4.340 0.000 0.000 0.252 125 L C 0.448 177.346 176.870 0.046 0.000 1.091 125 L CA -1.449 53.418 54.840 0.045 0.000 0.888 125 L CB 1.677 43.755 42.059 0.032 0.000 1.507 125 L HN 0.167 nan 8.230 nan 0.000 0.407 126 R N -0.473 120.058 120.500 0.051 0.000 2.856 126 R HA 0.880 5.220 4.340 0.000 0.000 0.258 126 R C -1.607 174.711 176.300 0.029 0.000 1.066 126 R CA -0.648 55.475 56.100 0.040 0.000 1.045 126 R CB 2.313 32.639 30.300 0.044 0.000 1.178 126 R HN 0.341 nan 8.270 nan 0.000 0.499 127 V N 0.382 120.309 119.914 0.021 0.000 3.036 127 V HA 0.283 4.403 4.120 0.000 0.000 0.288 127 V C -0.682 175.419 176.094 0.012 0.000 1.407 127 V CA -0.514 61.796 62.300 0.016 0.000 0.983 127 V CB 2.078 33.909 31.823 0.014 0.000 1.128 127 V HN 0.996 nan 8.190 nan 0.000 0.439 128 T N 2.415 116.974 114.554 0.010 0.000 2.734 128 T HA 0.198 4.548 4.350 0.000 0.000 0.314 128 T C 1.044 175.748 174.700 0.006 0.000 1.057 128 T CA 0.462 62.566 62.100 0.007 0.000 1.047 128 T CB 0.518 69.390 68.868 0.006 0.000 0.991 128 T HN 1.154 nan 8.240 nan 0.000 0.540 129 K N -0.032 120.370 120.400 0.005 0.000 2.486 129 K HA 0.183 4.503 4.320 0.000 0.000 0.194 129 K C 1.859 178.462 176.600 0.004 0.000 1.033 129 K CA 0.621 56.911 56.287 0.004 0.000 1.004 129 K CB -0.229 32.273 32.500 0.003 0.000 0.798 129 K HN 0.673 nan 8.250 nan 0.000 0.495 130 G N 0.281 109.084 108.800 0.004 0.000 2.796 130 G HA2 0.105 4.065 3.960 0.000 0.000 0.210 130 G HA3 0.105 4.065 3.960 0.000 0.000 0.210 130 G C 1.351 176.254 174.900 0.004 0.000 1.146 130 G CA 0.281 45.383 45.100 0.004 0.000 0.779 130 G HN 0.370 nan 8.290 nan 0.000 0.535 131 A N 1.224 124.047 122.820 0.005 0.000 2.063 131 A HA 0.199 4.519 4.320 0.000 0.000 0.211 131 A C 2.101 179.689 177.584 0.006 0.000 1.177 131 A CA 0.662 52.702 52.037 0.006 0.000 0.759 131 A CB -0.144 18.860 19.000 0.007 0.000 0.857 131 A HN 0.338 nan 8.150 nan 0.000 0.468 132 R N -0.424 120.080 120.500 0.006 0.000 2.340 132 R HA 0.383 4.723 4.340 0.000 0.000 0.215 132 R C 1.001 177.304 176.300 0.005 0.000 1.017 132 R CA 0.833 56.937 56.100 0.006 0.000 1.111 132 R CB -0.245 30.059 30.300 0.007 0.000 1.049 132 R HN 0.297 nan 8.270 nan 0.000 0.490 133 A N 1.059 123.882 122.820 0.005 0.000 2.121 133 A HA 0.423 4.743 4.320 0.000 0.000 0.215 133 A C 2.245 179.831 177.584 0.004 0.000 1.861 133 A CA 0.374 52.414 52.037 0.004 0.000 0.850 133 A CB -0.826 18.176 19.000 0.004 0.000 1.346 133 A HN 0.306 nan 8.150 nan 0.000 0.597 134 A N 0.255 123.077 122.820 0.004 0.000 1.997 134 A HA -0.217 4.103 4.320 0.000 0.000 0.221 134 A C 2.105 179.691 177.584 0.004 0.000 1.172 134 A CA 1.837 53.877 52.037 0.003 0.000 0.645 134 A CB -0.854 18.148 19.000 0.003 0.000 0.813 134 A HN 0.737 nan 8.150 nan 0.000 0.454 135 I N -0.820 119.753 120.570 0.004 0.000 2.142 135 I HA -0.263 3.907 4.170 0.000 0.000 0.240 135 I C 2.330 178.449 176.117 0.004 0.000 1.078 135 I CA 2.208 63.510 61.300 0.004 0.000 1.343 135 I CB -0.204 37.799 38.000 0.005 0.000 1.046 135 I HN 0.451 nan 8.210 nan 0.000 0.405 136 E N 0.574 120.776 120.200 0.004 0.000 2.158 136 E HA -0.103 4.247 4.350 0.000 0.000 0.191 136 E C 2.151 178.753 176.600 0.003 0.000 0.982 136 E CA 0.848 57.250 56.400 0.004 0.000 0.823 136 E CB -0.131 29.571 29.700 0.004 0.000 0.766 136 E HN 0.627 nan 8.360 nan 0.000 0.468 137 A N 1.134 123.955 122.820 0.003 0.000 2.076 137 A HA -0.076 4.244 4.320 0.000 0.000 0.220 137 A C 2.045 179.630 177.584 0.002 0.000 1.160 137 A CA 1.509 53.547 52.037 0.003 0.000 0.653 137 A CB -0.234 18.768 19.000 0.003 0.000 0.801 137 A HN 0.229 nan 8.150 nan 0.000 0.455 138 A N -1.668 121.154 122.820 0.003 0.000 2.545 138 A HA 0.480 4.800 4.320 0.000 0.000 0.277 138 A C 1.358 178.944 177.584 0.002 0.000 1.301 138 A CA 0.756 52.794 52.037 0.002 0.000 0.935 138 A CB -0.961 18.040 19.000 0.002 0.000 1.093 138 A HN 1.835 nan 8.150 nan 0.000 0.519 139 G N -1.050 107.751 108.800 0.002 0.000 2.182 139 G HA2 0.029 3.989 3.960 0.000 0.000 0.248 139 G HA3 0.029 3.989 3.960 0.000 0.000 0.248 139 G C 0.552 175.453 174.900 0.003 0.000 1.042 139 G CA 0.271 45.372 45.100 0.002 0.000 0.775 139 G HN 1.335 nan 8.290 nan 0.000 0.501 140 G N -1.033 107.769 108.800 0.003 0.000 2.552 140 G HA2 0.744 4.704 3.960 0.000 0.000 0.318 140 G HA3 0.744 4.704 3.960 0.000 0.000 0.318 140 G C -0.375 174.528 174.900 0.004 0.000 1.240 140 G CA -0.127 44.975 45.100 0.004 0.000 1.002 140 G HN 0.542 nan 8.290 nan 0.000 0.493 141 K N -0.966 119.437 120.400 0.005 0.000 2.508 141 K HA 0.570 4.890 4.320 0.000 0.000 0.260 141 K C -1.674 174.930 176.600 0.006 0.000 0.949 141 K CA -0.790 55.500 56.287 0.005 0.000 0.834 141 K CB 2.144 34.647 32.500 0.005 0.000 1.365 141 K HN 0.238 nan 8.250 nan 0.000 0.437 142 I N 3.298 123.872 120.570 0.007 0.000 2.441 142 I HA 0.134 4.304 4.170 0.000 0.000 0.295 142 I C 1.253 177.376 176.117 0.010 0.000 0.994 142 I CA -0.321 60.985 61.300 0.009 0.000 1.144 142 I CB 1.820 39.826 38.000 0.010 0.000 1.314 142 I HN 0.747 nan 8.210 nan 0.000 0.445 143 E N 4.442 124.649 120.200 0.012 0.000 2.012 143 E HA -0.025 4.325 4.350 0.000 0.000 0.192 143 E C 0.381 176.990 176.600 0.015 0.000 0.977 143 E CA 0.403 56.810 56.400 0.012 0.000 0.832 143 E CB -0.310 29.398 29.700 0.014 0.000 0.790 143 E HN 0.533 nan 8.360 nan 0.000 0.466 144 E N 0.000 120.211 120.200 0.019 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.413 56.400 0.021 0.000 0.976 144 E CB 0.000 29.710 29.700 0.017 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440