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 3df4_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 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.692 121.915 121.223 -0.000 0.000 2.347 3 L HA 0.111 4.451 4.340 0.000 0.000 0.172 3 L C 1.397 178.267 176.870 -0.000 0.000 1.009 3 L CA 1.076 55.916 54.840 -0.000 0.000 0.974 3 L CB -0.322 41.736 42.059 -0.001 0.000 1.427 3 L HN 0.425 nan 8.230 nan 0.000 0.507 4 N N -1.134 117.566 118.700 -0.000 0.000 3.600 4 N HA -0.416 4.324 4.740 0.000 0.000 0.201 4 N C 1.282 176.791 175.510 -0.000 0.000 0.245 4 N CA 1.796 54.846 53.050 -0.000 0.000 2.387 4 N CB -1.442 37.045 38.487 -0.000 0.000 1.323 4 N HN 0.900 nan 8.380 nan 0.000 0.383 5 T N 1.359 115.913 114.554 -0.000 0.000 2.731 5 T HA -0.296 4.054 4.350 0.000 0.000 0.259 5 T C 1.009 175.709 174.700 -0.000 0.000 1.054 5 T CA 2.295 64.395 62.100 -0.000 0.000 1.158 5 T CB -1.535 67.333 68.868 -0.000 0.000 0.847 5 T HN 0.546 nan 8.240 nan 0.000 0.470 6 L N 0.730 121.953 121.223 -0.000 0.000 2.418 6 L HA 0.648 4.988 4.340 0.000 0.000 0.274 6 L C -0.246 176.623 176.870 -0.000 0.000 1.135 6 L CA -0.758 54.082 54.840 -0.000 0.000 0.870 6 L CB 0.645 42.704 42.059 -0.000 0.000 1.154 6 L HN 0.037 nan 8.230 nan 0.000 0.462 7 S N 2.644 118.344 115.700 -0.000 0.000 2.664 7 S HA 0.704 5.174 4.470 0.000 0.000 0.304 7 S C -1.900 172.700 174.600 -0.000 0.000 1.099 7 S CA -0.880 57.320 58.200 -0.000 0.000 1.003 7 S CB 1.356 64.556 63.200 -0.000 0.000 1.092 7 S HN 0.650 nan 8.310 nan 0.000 0.525 8 P HA 0.357 nan 4.420 nan 0.000 0.272 8 P C -0.260 177.040 177.300 -0.000 0.000 1.254 8 P CA -0.407 62.693 63.100 -0.000 0.000 0.795 8 P CB 0.075 31.775 31.700 -0.000 0.000 1.022 9 A N 0.343 123.163 122.820 -0.000 0.000 2.261 9 A HA 0.125 4.445 4.320 0.000 0.000 0.275 9 A C 0.454 178.038 177.584 -0.000 0.000 1.246 9 A CA 0.093 52.130 52.037 -0.000 0.000 0.810 9 A CB -0.408 18.592 19.000 -0.000 0.000 1.168 9 A HN 0.533 nan 8.150 nan 0.000 0.506 10 E N -0.993 119.207 120.200 -0.000 0.000 2.282 10 E HA 0.453 4.803 4.350 0.000 0.000 0.247 10 E C 0.412 177.012 176.600 0.000 0.000 1.113 10 E CA 0.709 57.109 56.400 0.000 0.000 1.095 10 E CB -0.462 29.238 29.700 0.000 0.000 1.328 10 E HN 1.120 nan 8.360 nan 0.000 0.463 11 G N 1.135 109.935 108.800 -0.000 0.000 2.977 11 G HA2 -0.213 3.747 3.960 0.000 0.000 0.211 11 G HA3 -0.213 3.747 3.960 0.000 0.000 0.211 11 G C 1.325 176.225 174.900 -0.000 0.000 0.994 11 G CA 0.095 45.195 45.100 -0.000 0.000 0.795 11 G HN 0.328 nan 8.290 nan 0.000 0.518 12 S N 0.880 116.580 115.700 -0.000 0.000 2.427 12 S HA -0.074 4.396 4.470 0.000 0.000 0.231 12 S C 1.060 175.660 174.600 -0.001 0.000 1.045 12 S CA 1.352 59.552 58.200 -0.000 0.000 1.154 12 S CB -0.195 63.005 63.200 -0.001 0.000 1.093 12 S HN 0.426 nan 8.310 nan 0.000 0.422 13 K N 2.472 122.872 120.400 -0.001 0.000 2.382 13 K HA 0.144 4.464 4.320 0.000 0.000 0.286 13 K C -0.039 176.560 176.600 -0.001 0.000 1.062 13 K CA 0.229 56.515 56.287 -0.001 0.000 1.000 13 K CB 0.330 32.830 32.500 -0.001 0.000 0.954 13 K HN 0.111 nan 8.250 nan 0.000 0.470 14 K N 2.334 122.734 120.400 -0.001 0.000 2.981 14 K HA 0.146 4.466 4.320 0.000 0.000 0.213 14 K C 0.715 177.315 176.600 -0.001 0.000 1.154 14 K CA -0.029 56.258 56.287 -0.001 0.000 1.111 14 K CB 0.014 32.513 32.500 -0.001 0.000 0.975 14 K HN 0.671 nan 8.250 nan 0.000 0.462 15 A N 0.717 123.536 122.820 -0.001 0.000 5.101 15 A HA -0.263 4.057 4.320 0.000 0.000 0.360 15 A C 0.859 178.442 177.584 -0.001 0.000 1.612 15 A CA 1.778 53.814 52.037 -0.001 0.000 0.689 15 A CB -1.747 17.252 19.000 -0.001 0.000 1.522 15 A HN 0.822 nan 8.150 nan 0.000 0.416 16 G N -2.189 106.611 108.800 -0.001 0.000 2.334 16 G HA2 0.540 4.500 3.960 0.000 0.000 0.566 16 G HA3 0.540 4.500 3.960 0.000 0.000 0.566 16 G C -0.425 174.474 174.900 -0.002 0.000 1.413 16 G CA 0.554 45.653 45.100 -0.002 0.000 0.993 16 G HN 1.899 nan 8.290 nan 0.000 0.642 17 K N -0.402 119.996 120.400 -0.002 0.000 2.188 17 K HA 0.588 4.908 4.320 0.000 0.000 0.246 17 K C 0.647 177.245 176.600 -0.003 0.000 1.026 17 K CA 0.099 56.385 56.287 -0.003 0.000 0.871 17 K CB 0.846 33.344 32.500 -0.003 0.000 1.042 17 K HN 0.585 nan 8.250 nan 0.000 0.509 18 R N -0.643 119.855 120.500 -0.004 0.000 3.969 18 R HA 0.169 4.509 4.340 0.000 0.000 0.120 18 R C -0.452 175.844 176.300 -0.006 0.000 0.681 18 R CA -0.062 56.035 56.100 -0.004 0.000 1.259 18 R CB -0.529 29.769 30.300 -0.004 0.000 1.619 18 R HN 0.588 nan 8.270 nan 0.000 0.452 19 L N -0.027 121.192 121.223 -0.007 0.000 0.590 19 L HA -0.183 4.157 4.340 0.000 0.000 0.356 19 L C 0.680 177.544 176.870 -0.010 0.000 1.004 19 L CA 1.224 56.058 54.840 -0.010 0.000 1.223 19 L CB -1.019 41.033 42.059 -0.012 0.000 0.012 19 L HN 0.649 nan 8.230 nan 0.000 0.094 20 G N 0.594 109.387 108.800 -0.012 0.000 2.356 20 G HA2 -0.286 3.674 3.960 0.000 0.000 0.296 20 G HA3 -0.286 3.674 3.960 0.000 0.000 0.296 20 G C 0.233 175.128 174.900 -0.008 0.000 1.022 20 G CA 0.630 45.723 45.100 -0.012 0.000 0.961 20 G HN 0.607 nan 8.290 nan 0.000 0.510 21 R N -0.062 120.434 120.500 -0.006 0.000 2.644 21 R HA 0.538 4.878 4.340 0.000 0.000 0.271 21 R C 0.806 177.104 176.300 -0.003 0.000 1.687 21 R CA -0.159 55.938 56.100 -0.004 0.000 1.655 21 R CB 0.303 30.600 30.300 -0.004 0.000 1.285 21 R HN 1.715 nan 8.270 nan 0.000 0.643 22 G N 1.251 110.049 108.800 -0.003 0.000 2.801 22 G HA2 -0.277 3.683 3.960 0.000 0.000 0.686 22 G HA3 -0.277 3.683 3.960 0.000 0.000 0.686 22 G C 0.842 175.741 174.900 -0.001 0.000 1.507 22 G CA -0.530 44.569 45.100 -0.001 0.000 0.980 22 G HN 0.290 nan 8.290 nan 0.000 0.589 23 I N 2.450 123.020 120.570 0.001 0.000 2.163 23 I HA -0.050 4.120 4.170 0.000 0.000 0.243 23 I C 3.158 179.276 176.117 0.002 0.000 1.085 23 I CA 2.778 64.079 61.300 0.002 0.000 1.347 23 I CB -0.942 37.060 38.000 0.005 0.000 1.044 23 I HN 0.907 nan 8.210 nan 0.000 0.408 24 G N -0.693 108.108 108.800 0.002 0.000 2.556 24 G HA2 -0.402 3.558 3.960 0.000 0.000 0.220 24 G HA3 -0.402 3.558 3.960 0.000 0.000 0.220 24 G C 1.823 176.724 174.900 0.001 0.000 1.156 24 G CA 1.398 46.499 45.100 0.002 0.000 0.766 24 G HN 0.448 nan 8.290 nan 0.000 0.583 25 S N 0.116 115.816 115.700 0.000 0.000 2.428 25 S HA -0.008 4.462 4.470 0.000 0.000 0.240 25 S C 2.150 176.750 174.600 -0.000 0.000 1.036 25 S CA 1.984 60.184 58.200 -0.001 0.000 1.009 25 S CB -0.583 62.615 63.200 -0.002 0.000 0.803 25 S HN 1.877 nan 8.310 nan 0.000 0.486 26 G N -0.868 107.933 108.800 0.001 0.000 2.194 26 G HA2 -0.190 3.770 3.960 0.000 0.000 0.236 26 G HA3 -0.190 3.770 3.960 0.000 0.000 0.236 26 G C -0.015 174.885 174.900 0.000 0.000 0.987 26 G CA 0.277 45.377 45.100 0.001 0.000 0.635 26 G HN 0.717 nan 8.290 nan 0.000 0.520 27 L N 1.141 122.363 121.223 -0.002 0.000 2.574 27 L HA 0.620 4.960 4.340 0.000 0.000 0.258 27 L C 1.463 178.328 176.870 -0.008 0.000 1.520 27 L CA 0.206 55.043 54.840 -0.005 0.000 0.775 27 L CB 0.475 42.531 42.059 -0.006 0.000 1.028 27 L HN 0.296 nan 8.230 nan 0.000 0.516 28 G N 0.861 109.657 108.800 -0.007 0.000 2.572 28 G HA2 -0.009 3.951 3.960 0.000 0.000 0.144 28 G HA3 -0.009 3.951 3.960 0.000 0.000 0.144 28 G C 0.681 175.570 174.900 -0.017 0.000 1.747 28 G CA 0.282 45.377 45.100 -0.009 0.000 1.007 28 G HN 0.532 nan 8.290 nan 0.000 0.452 29 K N -1.365 119.023 120.400 -0.020 0.000 2.633 29 K HA 0.195 4.515 4.320 0.000 0.000 0.283 29 K C 1.243 177.807 176.600 -0.060 0.000 1.081 29 K CA 1.161 57.427 56.287 -0.036 0.000 0.923 29 K CB -0.770 31.710 32.500 -0.033 0.000 1.110 29 K HN 1.044 nan 8.250 nan 0.000 0.480 30 T N -5.147 109.345 114.554 -0.103 0.000 7.879 30 T HA -0.242 4.108 4.350 0.000 0.000 0.329 30 T C 1.094 175.735 174.700 -0.098 0.000 1.790 30 T CA 1.764 63.768 62.100 -0.161 0.000 2.688 30 T CB -2.695 66.048 68.868 -0.208 0.000 2.624 30 T HN 1.783 nan 8.240 nan 0.000 1.233 31 G N 1.252 110.014 108.800 -0.062 0.000 2.439 31 G HA2 0.161 4.121 3.960 0.000 0.000 0.305 31 G HA3 0.161 4.121 3.960 0.000 0.000 0.305 31 G C 1.772 176.651 174.900 -0.035 0.000 0.966 31 G CA 0.780 45.855 45.100 -0.041 0.000 0.890 31 G HN 2.489 nan 8.290 nan 0.000 0.513 32 G N -0.342 108.437 108.800 -0.035 0.000 2.321 32 G HA2 -0.253 3.707 3.960 0.000 0.000 0.287 32 G HA3 -0.253 3.707 3.960 0.000 0.000 0.287 32 G C 0.864 175.751 174.900 -0.021 0.000 1.018 32 G CA 1.214 46.301 45.100 -0.022 0.000 0.855 32 G HN 1.814 nan 8.290 nan 0.000 0.507 33 R N -0.910 119.569 120.500 -0.034 0.000 2.616 33 R HA 0.513 4.853 4.340 0.000 0.000 0.427 33 R C 1.129 177.413 176.300 -0.026 0.000 1.030 33 R CA 0.481 56.566 56.100 -0.025 0.000 1.133 33 R CB -0.011 30.274 30.300 -0.025 0.000 1.444 33 R HN 1.642 nan 8.270 nan 0.000 0.578 34 G N 1.493 110.274 108.800 -0.031 0.000 2.539 34 G HA2 -0.312 3.648 3.960 0.000 0.000 0.256 34 G HA3 -0.312 3.648 3.960 0.000 0.000 0.256 34 G C -1.191 173.655 174.900 -0.091 0.000 1.233 34 G CA -0.028 45.076 45.100 0.006 0.000 0.936 34 G HN 0.566 nan 8.290 nan 0.000 0.571 35 H N 1.172 120.243 119.070 0.002 0.000 2.538 35 H HA 0.608 5.164 4.556 0.000 0.000 0.353 35 H C 0.805 176.135 175.328 0.003 0.000 1.109 35 H CA 0.022 56.071 56.048 0.002 0.000 1.192 35 H CB 1.518 31.281 29.762 0.002 0.000 1.555 35 H HN 0.909 nan 8.280 nan 0.000 0.518 36 K N 1.016 121.470 120.400 0.090 0.000 2.413 36 K HA -0.187 4.133 4.320 0.000 0.000 0.244 36 K C 0.438 177.063 176.600 0.042 0.000 1.515 36 K CA 1.189 57.511 56.287 0.059 0.000 0.820 36 K CB -0.811 31.731 32.500 0.070 0.000 0.792 36 K HN 1.118 nan 8.250 nan 0.000 0.941 37 G N -0.179 108.642 108.800 0.034 0.000 2.730 37 G HA2 -0.262 3.698 3.960 0.000 0.000 0.686 37 G HA3 -0.262 3.698 3.960 0.000 0.000 0.686 37 G C 0.215 175.129 174.900 0.023 0.000 1.343 37 G CA 0.679 45.795 45.100 0.027 0.000 0.826 37 G HN 0.771 nan 8.290 nan 0.000 0.582 38 Q N -0.114 119.701 119.800 0.025 0.000 2.167 38 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 38 Q C 2.337 178.352 176.000 0.025 0.000 0.970 38 Q CA 1.580 57.400 55.803 0.028 0.000 0.855 38 Q CB -0.171 28.590 28.738 0.039 0.000 0.911 38 Q HN 0.519 nan 8.270 nan 0.000 0.438 39 K N 0.541 120.954 120.400 0.022 0.000 2.360 39 K HA -0.047 4.273 4.320 0.000 0.000 0.201 39 K C 1.132 177.738 176.600 0.011 0.000 1.046 39 K CA 0.470 56.768 56.287 0.018 0.000 0.940 39 K CB -0.160 32.349 32.500 0.015 0.000 0.748 39 K HN 0.090 nan 8.250 nan 0.000 0.465 40 S N -0.252 115.453 115.700 0.009 0.000 2.730 40 S HA 0.449 4.919 4.470 0.000 0.000 0.284 40 S C -0.831 173.770 174.600 0.002 0.000 1.153 40 S CA -0.547 57.652 58.200 -0.001 0.000 0.995 40 S CB 0.597 63.793 63.200 -0.007 0.000 1.058 40 S HN 0.317 nan 8.310 nan 0.000 0.552 41 R N 0.194 120.691 120.500 -0.004 0.000 1.046 41 R HA -0.105 4.235 4.340 0.000 0.000 0.427 41 R C -0.175 176.126 176.300 0.001 0.000 1.360 41 R CA 0.535 56.635 56.100 -0.001 0.000 1.198 41 R CB -1.911 28.391 30.300 0.004 0.000 3.457 41 R HN 0.996 nan 8.270 nan 0.000 0.507 42 S N 1.423 117.123 115.700 -0.000 0.000 2.559 42 S HA 0.305 4.775 4.470 0.000 0.000 0.282 42 S C 1.668 176.270 174.600 0.004 0.000 1.336 42 S CA 0.389 58.589 58.200 0.001 0.000 1.037 42 S CB 1.308 64.508 63.200 -0.001 0.000 0.853 42 S HN 1.838 nan 8.310 nan 0.000 0.523 43 G N 1.933 110.736 108.800 0.005 0.000 2.322 43 G HA2 -0.208 3.752 3.960 0.000 0.000 0.264 43 G HA3 -0.208 3.752 3.960 0.000 0.000 0.264 43 G C 0.639 175.546 174.900 0.012 0.000 0.992 43 G CA 0.405 45.509 45.100 0.007 0.000 0.624 43 G HN 1.733 nan 8.290 nan 0.000 0.543 44 G N 0.209 109.017 108.800 0.013 0.000 2.299 44 G HA2 0.620 4.580 3.960 0.000 0.000 0.256 44 G HA3 0.620 4.580 3.960 0.000 0.000 0.256 44 G C 0.461 175.375 174.900 0.024 0.000 1.259 44 G CA 0.762 45.873 45.100 0.020 0.000 0.943 44 G HN 1.739 nan 8.290 nan 0.000 0.479 45 G N 0.906 109.727 108.800 0.036 0.000 1.932 45 G HA2 0.493 4.453 3.960 0.000 0.000 0.260 45 G HA3 0.493 4.453 3.960 0.000 0.000 0.260 45 G C -0.468 174.473 174.900 0.069 0.000 1.708 45 G CA -0.244 44.883 45.100 0.044 0.000 0.912 45 G HN 1.527 nan 8.290 nan 0.000 0.710 46 V N 0.744 120.718 119.914 0.100 0.000 2.901 46 V HA 0.511 4.631 4.120 0.000 0.000 0.307 46 V C 1.284 177.475 176.094 0.161 0.000 1.084 46 V CA -0.132 62.280 62.300 0.186 0.000 1.184 46 V CB 0.466 32.424 31.823 0.225 0.000 0.941 46 V HN 1.211 nan 8.190 nan 0.000 0.493 47 R N 3.660 124.257 120.500 0.161 0.000 2.861 47 R HA 0.183 4.523 4.340 0.000 0.000 0.268 47 R C 0.165 176.529 176.300 0.106 0.000 1.027 47 R CA -0.371 55.769 56.100 0.066 0.000 1.163 47 R CB 0.313 30.581 30.300 -0.054 0.000 1.060 47 R HN 0.789 nan 8.270 nan 0.000 0.483 48 R N 0.933 121.457 120.500 0.039 0.000 2.640 48 R HA 0.106 4.446 4.340 0.000 0.000 0.270 48 R C 0.525 176.856 176.300 0.051 0.000 1.024 48 R CA 0.857 56.969 56.100 0.020 0.000 1.085 48 R CB 0.065 30.338 30.300 -0.044 0.000 0.963 48 R HN 0.949 nan 8.270 nan 0.000 0.426 49 G N 2.877 111.715 108.800 0.063 0.000 2.369 49 G HA2 -0.300 3.660 3.960 0.000 0.000 0.286 49 G HA3 -0.300 3.660 3.960 0.000 0.000 0.286 49 G C -0.312 174.781 174.900 0.323 0.000 0.938 49 G CA 0.183 45.359 45.100 0.127 0.000 1.271 49 G HN 0.701 nan 8.290 nan 0.000 0.488 50 F N 1.235 121.239 119.950 0.090 0.000 2.471 50 F HA 0.322 4.849 4.527 0.000 0.000 0.318 50 F C 0.761 176.600 175.800 0.066 0.000 1.308 50 F CA -1.193 56.862 58.000 0.092 0.000 1.162 50 F CB 0.447 39.485 39.000 0.063 0.000 1.383 50 F HN 0.326 nan 8.300 nan 0.000 0.552 51 E N 3.426 123.690 120.200 0.108 0.000 2.351 51 E HA 0.074 4.424 4.350 0.000 0.000 0.241 51 E C 1.305 177.756 176.600 -0.247 0.000 1.243 51 E CA 0.658 57.027 56.400 -0.051 0.000 0.963 51 E CB -0.052 29.663 29.700 0.025 0.000 1.042 51 E HN 0.930 nan 8.360 nan 0.000 0.468 52 G N 3.892 112.434 108.800 -0.430 0.000 3.773 52 G HA2 -0.436 3.524 3.960 0.000 0.000 0.355 52 G HA3 -0.436 3.524 3.960 0.000 0.000 0.355 52 G C 0.900 175.311 174.900 -0.815 0.000 1.323 52 G CA 0.531 45.329 45.100 -0.504 0.000 1.103 52 G HN 0.778 nan 8.290 nan 0.000 0.716 53 G N -0.656 107.938 108.800 -0.344 0.000 2.540 53 G HA2 0.443 4.403 3.960 0.000 0.000 0.163 53 G HA3 0.443 4.403 3.960 0.000 0.000 0.163 53 G C 0.616 175.579 174.900 0.105 0.000 1.501 53 G CA 1.043 46.126 45.100 -0.029 0.000 0.715 53 G HN 1.194 nan 8.290 nan 0.000 1.086 54 Q N 0.085 119.895 119.800 0.016 0.000 2.726 54 Q HA 0.308 4.648 4.340 0.000 0.000 0.242 54 Q C 0.222 176.250 176.000 0.047 0.000 1.130 54 Q CA -0.081 55.738 55.803 0.026 0.000 1.031 54 Q CB 0.419 29.157 28.738 -0.000 0.000 1.326 54 Q HN 0.107 nan 8.270 nan 0.000 0.572 55 M N 2.154 121.764 119.600 0.017 0.000 2.513 55 M HA 0.141 4.621 4.480 0.000 0.000 0.341 55 M C -2.292 173.996 176.300 -0.021 0.000 1.689 55 M CA -1.726 53.565 55.300 -0.015 0.000 1.202 55 M CB 0.207 32.789 32.600 -0.030 0.000 1.996 55 M HN 0.453 nan 8.290 nan 0.000 0.458 56 P HA -0.108 nan 4.420 nan 0.000 0.271 56 P C 0.705 177.996 177.300 -0.014 0.000 1.233 56 P CA -0.197 62.911 63.100 0.013 0.000 0.795 56 P CB 0.459 32.167 31.700 0.013 0.000 0.936 57 L N 2.132 123.424 121.223 0.114 0.000 2.017 57 L HA -0.153 4.187 4.340 0.000 0.000 0.208 57 L C 1.793 178.734 176.870 0.118 0.000 1.073 57 L CA 1.692 56.600 54.840 0.113 0.000 0.745 57 L CB -1.526 40.620 42.059 0.146 0.000 0.894 57 L HN 0.471 nan 8.230 nan 0.000 0.432 58 Y N -2.259 118.063 120.300 0.037 0.000 2.487 58 Y HA 0.228 4.778 4.550 0.000 0.000 0.339 58 Y C 1.464 177.380 175.900 0.025 0.000 1.191 58 Y CA -0.254 57.863 58.100 0.028 0.000 1.279 58 Y CB -0.435 38.036 38.460 0.019 0.000 1.122 58 Y HN 0.041 nan 8.280 nan 0.000 0.500 59 R N 0.068 120.398 120.500 -0.282 0.000 2.562 59 R HA 0.218 4.558 4.340 0.000 0.000 0.191 59 R C 1.800 178.032 176.300 -0.113 0.000 0.835 59 R CA 0.270 56.197 56.100 -0.288 0.000 1.036 59 R CB -0.104 29.960 30.300 -0.393 0.000 1.437 59 R HN 0.356 nan 8.270 nan 0.000 0.654 60 R N 0.630 121.090 120.500 -0.066 0.000 2.090 60 R HA 0.088 4.428 4.340 0.000 0.000 0.228 60 R C 0.079 176.383 176.300 0.007 0.000 1.110 60 R CA 0.655 56.743 56.100 -0.021 0.000 0.973 60 R CB -0.206 30.091 30.300 -0.005 0.000 0.869 60 R HN -0.120 nan 8.270 nan 0.000 0.440 61 L N 2.225 123.465 121.223 0.027 0.000 2.331 61 L HA 0.209 4.549 4.340 0.000 0.000 0.278 61 L C -1.790 175.123 176.870 0.072 0.000 1.106 61 L CA -1.556 53.322 54.840 0.063 0.000 0.824 61 L CB -0.016 42.100 42.059 0.094 0.000 1.142 61 L HN -0.113 nan 8.230 nan 0.000 0.443 62 P HA 0.141 nan 4.420 nan 0.000 0.278 62 P C -1.085 176.298 177.300 0.139 0.000 1.270 62 P CA -0.436 62.725 63.100 0.101 0.000 0.800 62 P CB 0.337 32.102 31.700 0.109 0.000 1.142 63 K N 0.212 120.687 120.400 0.125 0.000 2.378 63 K HA 0.542 4.862 4.320 0.000 0.000 0.252 63 K C -1.406 175.280 176.600 0.144 0.000 0.931 63 K CA -0.729 55.590 56.287 0.053 0.000 0.794 63 K CB 1.229 33.718 32.500 -0.019 0.000 1.181 63 K HN 0.399 nan 8.250 nan 0.000 0.425 64 F N 0.474 120.450 119.950 0.045 0.000 2.564 64 F HA 0.496 5.023 4.527 0.000 0.000 0.361 64 F C 0.334 176.180 175.800 0.077 0.000 1.161 64 F CA -0.964 57.068 58.000 0.053 0.000 1.198 64 F CB 0.909 39.937 39.000 0.047 0.000 1.424 64 F HN 0.682 nan 8.300 nan 0.000 0.517 65 G N 1.474 110.311 108.800 0.062 0.000 2.529 65 G HA2 0.381 4.341 3.960 0.000 0.000 0.234 65 G HA3 0.381 4.341 3.960 0.000 0.000 0.234 65 G C -0.812 174.232 174.900 0.240 0.000 1.527 65 G CA -0.303 44.834 45.100 0.062 0.000 1.062 65 G HN 0.956 nan 8.290 nan 0.000 0.558 66 F N -0.672 119.283 119.950 0.009 0.000 2.157 66 F HA -0.081 4.446 4.527 0.000 0.000 0.523 66 F C -0.049 175.762 175.800 0.019 0.000 1.292 66 F CA 0.013 58.025 58.000 0.021 0.000 1.678 66 F CB -1.235 37.789 39.000 0.039 0.000 2.692 66 F HN 0.983 nan 8.300 nan 0.000 0.722 67 T N 2.765 116.948 114.554 -0.618 0.000 2.841 67 T HA 0.560 4.910 4.350 0.000 0.000 0.283 67 T C 0.927 175.190 174.700 -0.728 0.000 1.000 67 T CA -0.175 61.615 62.100 -0.516 0.000 0.977 67 T CB 1.641 70.364 68.868 -0.241 0.000 0.979 67 T HN 1.509 nan 8.240 nan 0.000 0.446 68 S N 2.456 117.860 115.700 -0.493 0.000 2.369 68 S HA -0.291 4.179 4.470 0.000 0.000 0.225 68 S C 1.638 176.098 174.600 -0.234 0.000 1.043 68 S CA 1.369 59.364 58.200 -0.343 0.000 1.074 68 S CB -0.830 62.275 63.200 -0.160 0.000 0.962 68 S HN 0.904 nan 8.310 nan 0.000 0.433 69 R N 0.516 120.919 120.500 -0.161 0.000 3.989 69 R HA -0.175 4.165 4.340 0.000 0.000 0.377 69 R C 0.819 177.098 176.300 -0.035 0.000 1.158 69 R CA 1.635 57.683 56.100 -0.087 0.000 1.035 69 R CB -1.633 28.615 30.300 -0.087 0.000 1.557 69 R HN 0.823 nan 8.270 nan 0.000 0.551 70 K N -2.185 118.195 120.400 -0.034 0.000 2.889 70 K HA 0.258 4.578 4.320 0.000 0.000 0.209 70 K C 1.513 178.130 176.600 0.029 0.000 1.651 70 K CA 0.439 56.734 56.287 0.014 0.000 1.170 70 K CB -0.350 32.140 32.500 -0.017 0.000 1.981 70 K HN 0.009 nan 8.250 nan 0.000 0.522 71 A N 1.578 124.389 122.820 -0.015 0.000 2.084 71 A HA -0.127 4.193 4.320 0.000 0.000 0.221 71 A C 2.141 179.737 177.584 0.020 0.000 1.161 71 A CA 2.067 54.104 52.037 -0.001 0.000 0.653 71 A CB -0.788 18.198 19.000 -0.022 0.000 0.802 71 A HN 0.503 nan 8.150 nan 0.000 0.457 72 A N 0.342 123.166 122.820 0.006 0.000 2.019 72 A HA -0.042 4.278 4.320 0.000 0.000 0.219 72 A C 1.975 179.577 177.584 0.030 0.000 1.164 72 A CA 1.399 53.440 52.037 0.007 0.000 0.644 72 A CB -0.662 18.331 19.000 -0.011 0.000 0.805 72 A HN 1.127 nan 8.150 nan 0.000 0.449 73 I N -4.167 116.441 120.570 0.062 0.000 3.883 73 I HA 0.173 4.343 4.170 0.000 0.000 0.326 73 I C -0.062 176.123 176.117 0.114 0.000 1.283 73 I CA 0.080 61.426 61.300 0.077 0.000 1.161 73 I CB 0.023 38.080 38.000 0.095 0.000 1.012 73 I HN -0.069 nan 8.210 nan 0.000 0.421 74 T N 2.608 117.240 114.554 0.129 0.000 2.845 74 T HA 0.675 5.025 4.350 0.000 0.000 0.288 74 T C 0.372 175.122 174.700 0.082 0.000 0.980 74 T CA -0.176 62.014 62.100 0.150 0.000 1.071 74 T CB 1.596 70.541 68.868 0.128 0.000 0.941 74 T HN 0.437 nan 8.240 nan 0.000 0.487 75 A N 2.383 125.248 122.820 0.076 0.000 2.517 75 A HA 0.698 5.018 4.320 0.000 0.000 0.280 75 A C 0.173 177.782 177.584 0.041 0.000 1.353 75 A CA -0.572 51.492 52.037 0.045 0.000 0.907 75 A CB 0.600 19.620 19.000 0.033 0.000 1.495 75 A HN 0.798 nan 8.150 nan 0.000 0.506 76 E N 0.200 120.418 120.200 0.029 0.000 3.284 76 E HA 0.333 4.683 4.350 0.000 0.000 0.277 76 E C -1.103 175.508 176.600 0.020 0.000 1.218 76 E CA -0.226 56.188 56.400 0.024 0.000 0.925 76 E CB 0.168 29.880 29.700 0.019 0.000 1.409 76 E HN 0.579 nan 8.360 nan 0.000 0.388 77 I N 1.688 122.271 120.570 0.021 0.000 2.993 77 I HA -0.097 4.073 4.170 0.000 0.000 0.301 77 I C 0.774 176.899 176.117 0.014 0.000 1.229 77 I CA 1.052 62.361 61.300 0.016 0.000 1.435 77 I CB 0.343 38.354 38.000 0.017 0.000 1.328 77 I HN 0.328 nan 8.210 nan 0.000 0.584 78 R N 4.224 124.730 120.500 0.011 0.000 2.750 78 R HA 0.417 4.757 4.340 0.000 0.000 0.281 78 R C 0.633 176.938 176.300 0.008 0.000 0.972 78 R CA -0.788 55.317 56.100 0.009 0.000 0.912 78 R CB 1.433 31.737 30.300 0.008 0.000 1.187 78 R HN 0.584 nan 8.270 nan 0.000 0.464 79 L N 1.128 122.356 121.223 0.007 0.000 2.046 79 L HA -0.199 4.141 4.340 0.000 0.000 0.208 79 L C 2.355 179.228 176.870 0.005 0.000 1.077 79 L CA 1.826 56.670 54.840 0.006 0.000 0.747 79 L CB -0.440 41.623 42.059 0.006 0.000 0.896 79 L HN 0.799 nan 8.230 nan 0.000 0.432 80 S N -0.557 115.146 115.700 0.005 0.000 2.380 80 S HA -0.212 4.258 4.470 0.000 0.000 0.229 80 S C 1.192 175.795 174.600 0.004 0.000 1.043 80 S CA 1.461 59.663 58.200 0.004 0.000 1.038 80 S CB -0.594 62.608 63.200 0.004 0.000 0.872 80 S HN 0.404 nan 8.310 nan 0.000 0.456 81 D N 1.946 122.348 120.400 0.004 0.000 1.821 81 D HA 0.215 4.855 4.640 0.000 0.000 0.307 81 D C 1.932 178.234 176.300 0.004 0.000 1.054 81 D CA 0.760 54.762 54.000 0.004 0.000 0.832 81 D CB -0.818 39.984 40.800 0.004 0.000 1.150 81 D HN 0.382 nan 8.370 nan 0.000 0.407 82 L N -0.378 120.847 121.223 0.004 0.000 3.640 82 L HA -0.415 3.925 4.340 0.000 0.000 0.053 82 L C 2.077 178.949 176.870 0.003 0.000 4.284 82 L CA 1.811 56.654 54.840 0.004 0.000 0.728 82 L CB -1.585 40.477 42.059 0.005 0.000 3.467 82 L HN 0.321 nan 8.230 nan 0.000 0.808 83 A N -0.396 122.426 122.820 0.003 0.000 2.076 83 A HA -0.179 4.141 4.320 0.000 0.000 0.220 83 A C 1.751 179.336 177.584 0.001 0.000 1.160 83 A CA 2.153 54.192 52.037 0.002 0.000 0.653 83 A CB -0.500 18.502 19.000 0.002 0.000 0.801 83 A HN 0.579 nan 8.150 nan 0.000 0.455 84 K N -0.466 119.934 120.400 0.001 0.000 2.611 84 K HA 0.103 4.423 4.320 0.000 0.000 0.193 84 K C 0.708 177.308 176.600 0.000 0.000 1.026 84 K CA 0.263 56.551 56.287 0.001 0.000 1.063 84 K CB -0.030 32.471 32.500 0.001 0.000 0.839 84 K HN 0.245 nan 8.250 nan 0.000 0.505 85 V N 1.381 121.295 119.914 0.000 0.000 3.331 85 V HA -0.011 4.109 4.120 0.000 0.000 0.332 85 V C -0.383 175.710 176.094 -0.001 0.000 1.341 85 V CA 0.029 62.328 62.300 -0.001 0.000 1.218 85 V CB -1.177 30.646 31.823 -0.000 0.000 1.152 85 V HN 0.443 nan 8.190 nan 0.000 0.445 86 E N 0.676 120.875 120.200 -0.001 0.000 2.708 86 E HA -0.001 4.349 4.350 0.000 0.000 0.150 86 E C 0.223 176.823 176.600 -0.001 0.000 1.853 86 E CA 1.172 57.571 56.400 -0.001 0.000 0.643 86 E CB -1.228 28.471 29.700 -0.002 0.000 1.078 86 E HN 1.306 nan 8.360 nan 0.000 0.345 87 G N 0.248 109.048 108.800 -0.001 0.000 2.466 87 G HA2 0.255 4.215 3.960 0.000 0.000 0.316 87 G HA3 0.255 4.215 3.960 0.000 0.000 0.316 87 G C 0.492 175.392 174.900 -0.000 0.000 1.270 87 G CA -0.308 44.792 45.100 -0.001 0.000 0.982 87 G HN 1.041 nan 8.290 nan 0.000 0.506 88 G N -1.929 106.871 108.800 0.000 0.000 2.695 88 G HA2 0.683 4.643 3.960 0.000 0.000 0.213 88 G HA3 0.683 4.643 3.960 0.000 0.000 0.213 88 G C 1.023 175.923 174.900 0.000 0.000 1.406 88 G CA 0.839 45.940 45.100 0.001 0.000 1.049 88 G HN 2.414 nan 8.290 nan 0.000 0.573 89 V N -1.219 118.696 119.914 0.001 0.000 4.591 89 V HA -0.182 3.938 4.120 0.000 0.000 0.449 89 V C 0.036 176.130 176.094 0.001 0.000 0.685 89 V CA 0.132 62.432 62.300 0.001 0.000 1.751 89 V CB -0.700 31.123 31.823 0.000 0.000 2.089 89 V HN 0.701 nan 8.190 nan 0.000 0.491 90 V N 8.190 128.106 119.914 0.002 0.000 2.229 90 V HA 0.211 4.331 4.120 0.000 0.000 0.245 90 V C 0.874 176.968 176.094 0.001 0.000 1.243 90 V CA 0.390 62.691 62.300 0.002 0.000 1.176 90 V CB 0.508 32.334 31.823 0.005 0.000 1.323 90 V HN 0.932 nan 8.190 nan 0.000 0.499 91 D N 1.974 122.373 120.400 -0.002 0.000 2.380 91 D HA 0.171 4.811 4.640 0.000 0.000 0.254 91 D C 1.353 177.648 176.300 -0.008 0.000 1.288 91 D CA -0.231 53.766 54.000 -0.005 0.000 1.008 91 D CB 1.110 41.906 40.800 -0.008 0.000 1.099 91 D HN 0.235 nan 8.370 nan 0.000 0.537 92 L N 0.595 121.809 121.223 -0.015 0.000 1.955 92 L HA -0.182 4.158 4.340 0.000 0.000 0.213 92 L C 2.006 178.859 176.870 -0.029 0.000 1.072 92 L CA 0.990 55.814 54.840 -0.027 0.000 0.755 92 L CB -0.940 41.095 42.059 -0.041 0.000 0.888 92 L HN 0.348 nan 8.230 nan 0.000 0.432 93 N N 0.223 118.906 118.700 -0.028 0.000 2.084 93 N HA -0.139 4.601 4.740 0.000 0.000 0.188 93 N C 1.510 177.009 175.510 -0.017 0.000 1.078 93 N CA 1.951 54.985 53.050 -0.026 0.000 0.877 93 N CB -1.219 37.253 38.487 -0.024 0.000 1.051 93 N HN 0.472 nan 8.380 nan 0.000 0.440 94 T N 1.525 116.071 114.554 -0.013 0.000 12.246 94 T HA -0.330 4.020 4.350 0.000 0.000 0.410 94 T C 1.840 176.535 174.700 -0.008 0.000 1.451 94 T CA 2.931 65.026 62.100 -0.009 0.000 2.343 94 T CB -1.527 67.337 68.868 -0.006 0.000 2.798 94 T HN 0.224 nan 8.240 nan 0.000 0.792 95 L N 1.885 123.104 121.223 -0.007 0.000 2.081 95 L HA 0.047 4.387 4.340 0.000 0.000 0.212 95 L C 2.892 179.758 176.870 -0.007 0.000 1.080 95 L CA 2.297 57.134 54.840 -0.005 0.000 0.754 95 L CB -0.862 41.196 42.059 -0.002 0.000 0.893 95 L HN 0.386 nan 8.230 nan 0.000 0.433 96 K N 0.073 120.466 120.400 -0.011 0.000 2.113 96 K HA -0.103 4.217 4.320 0.000 0.000 0.208 96 K C 1.656 178.249 176.600 -0.012 0.000 1.047 96 K CA 1.366 57.645 56.287 -0.014 0.000 0.928 96 K CB -0.207 32.280 32.500 -0.022 0.000 0.716 96 K HN 0.405 nan 8.250 nan 0.000 0.446 97 A N -0.341 122.472 122.820 -0.011 0.000 2.411 97 A HA 0.332 4.652 4.320 0.000 0.000 0.251 97 A C 0.691 178.271 177.584 -0.007 0.000 1.317 97 A CA 0.377 52.408 52.037 -0.009 0.000 0.904 97 A CB 0.231 19.226 19.000 -0.010 0.000 0.993 97 A HN 0.219 nan 8.150 nan 0.000 0.504 98 A N 0.759 123.575 122.820 -0.006 0.000 2.585 98 A HA 0.413 4.733 4.320 0.000 0.000 0.281 98 A C 0.347 177.929 177.584 -0.003 0.000 0.945 98 A CA -0.087 51.947 52.037 -0.004 0.000 1.031 98 A CB -0.970 18.028 19.000 -0.003 0.000 1.221 98 A HN 1.008 nan 8.150 nan 0.000 0.496 99 N N -0.115 118.582 118.700 -0.004 0.000 2.718 99 N HA -0.236 4.504 4.740 0.000 0.000 0.268 99 N C 0.112 175.621 175.510 -0.002 0.000 0.965 99 N CA 1.491 54.539 53.050 -0.003 0.000 0.817 99 N CB -1.698 36.787 38.487 -0.003 0.000 0.914 99 N HN 0.789 nan 8.380 nan 0.000 0.558 100 I N -2.984 117.585 120.570 -0.002 0.000 4.864 100 I HA 0.186 4.356 4.170 0.000 0.000 0.337 100 I C 0.156 176.275 176.117 0.002 0.000 1.283 100 I CA -0.184 61.116 61.300 0.001 0.000 1.350 100 I CB 0.231 38.231 38.000 0.001 0.000 1.412 100 I HN 0.162 nan 8.210 nan 0.000 0.487 101 I N 1.274 121.844 120.570 -0.000 0.000 3.632 101 I HA 0.493 4.663 4.170 0.000 0.000 0.246 101 I C 0.881 176.998 176.117 -0.001 0.000 1.125 101 I CA 1.122 62.423 61.300 0.001 0.000 1.519 101 I CB -0.245 37.753 38.000 -0.002 0.000 1.555 101 I HN 0.206 nan 8.210 nan 0.000 0.452 102 G N 1.042 109.838 108.800 -0.007 0.000 2.521 102 G HA2 0.025 3.985 3.960 0.000 0.000 0.589 102 G HA3 0.025 3.985 3.960 0.000 0.000 0.589 102 G C 0.240 175.130 174.900 -0.016 0.000 1.501 102 G CA -0.483 44.612 45.100 -0.009 0.000 0.887 102 G HN 0.102 nan 8.290 nan 0.000 0.654 103 I N 0.822 121.383 120.570 -0.016 0.000 2.163 103 I HA -0.225 3.945 4.170 0.000 0.000 0.243 103 I C 2.733 178.833 176.117 -0.027 0.000 1.085 103 I CA 1.395 62.682 61.300 -0.022 0.000 1.347 103 I CB -0.112 37.877 38.000 -0.018 0.000 1.044 103 I HN 0.530 nan 8.210 nan 0.000 0.408 104 Q N 0.493 120.280 119.800 -0.021 0.000 2.364 104 Q HA -0.033 4.307 4.340 0.000 0.000 0.209 104 Q C 0.826 176.809 176.000 -0.028 0.000 0.977 104 Q CA 0.688 56.478 55.803 -0.021 0.000 0.885 104 Q CB -0.219 28.513 28.738 -0.011 0.000 0.941 104 Q HN 0.421 nan 8.270 nan 0.000 0.464 105 I N 1.078 121.631 120.570 -0.028 0.000 2.993 105 I HA -0.097 4.073 4.170 0.000 0.000 0.286 105 I C 1.130 177.187 176.117 -0.100 0.000 1.215 105 I CA 0.929 62.209 61.300 -0.033 0.000 1.393 105 I CB 0.235 38.224 38.000 -0.019 0.000 1.371 105 I HN 0.203 nan 8.210 nan 0.000 0.602 106 E N 2.326 122.427 120.200 -0.165 0.000 2.671 106 E HA 0.215 4.565 4.350 0.000 0.000 0.204 106 E C -1.228 174.888 176.600 -0.807 0.000 0.940 106 E CA 0.088 56.213 56.400 -0.458 0.000 1.328 106 E CB 0.863 30.229 29.700 -0.556 0.000 1.214 106 E HN 0.386 nan 8.360 nan 0.000 0.624 107 F N 0.669 120.619 119.950 -0.001 0.000 2.641 107 F HA 0.722 5.249 4.527 0.000 0.000 0.308 107 F C -0.571 175.229 175.800 -0.000 0.000 1.105 107 F CA -0.982 57.018 58.000 0.000 0.000 0.964 107 F CB 2.202 41.203 39.000 0.001 0.000 1.294 107 F HN -0.109 nan 8.300 nan 0.000 0.442 108 A N 2.113 125.056 122.820 0.204 0.000 2.590 108 A HA 0.718 5.038 4.320 0.000 0.000 0.294 108 A C -1.901 175.733 177.584 0.084 0.000 1.046 108 A CA -1.023 51.080 52.037 0.110 0.000 0.684 108 A CB 1.813 20.852 19.000 0.065 0.000 1.279 108 A HN 0.611 nan 8.150 nan 0.000 0.415 109 K N 1.308 121.742 120.400 0.057 0.000 2.324 109 K HA 0.487 4.807 4.320 0.000 0.000 0.253 109 K C 0.805 177.423 176.600 0.030 0.000 0.932 109 K CA -0.816 55.495 56.287 0.041 0.000 0.799 109 K CB 2.150 34.669 32.500 0.032 0.000 1.154 109 K HN 0.406 nan 8.250 nan 0.000 0.425 110 V N 2.693 122.622 119.914 0.025 0.000 2.250 110 V HA -0.291 3.829 4.120 0.000 0.000 0.250 110 V C 1.095 177.199 176.094 0.016 0.000 1.060 110 V CA 1.513 63.824 62.300 0.019 0.000 1.030 110 V CB -0.750 31.082 31.823 0.016 0.000 0.643 110 V HN 0.772 nan 8.190 nan 0.000 0.445 111 I N -2.714 117.866 120.570 0.015 0.000 9.092 111 I HA -0.228 3.942 4.170 0.000 0.000 0.126 111 I C -0.004 176.119 176.117 0.010 0.000 1.832 111 I CA -0.077 61.230 61.300 0.013 0.000 2.088 111 I CB -1.197 36.811 38.000 0.013 0.000 3.892 111 I HN 0.213 nan 8.210 nan 0.000 0.185 112 L N 2.105 123.333 121.223 0.009 0.000 2.540 112 L HA 0.647 4.987 4.340 0.000 0.000 0.215 112 L C 1.010 177.884 176.870 0.007 0.000 1.204 112 L CA 1.459 56.304 54.840 0.007 0.000 0.841 112 L CB 0.932 42.995 42.059 0.007 0.000 1.420 112 L HN 1.005 nan 8.230 nan 0.000 0.519 113 A N -1.355 121.469 122.820 0.006 0.000 2.011 113 A HA 0.427 4.747 4.320 0.000 0.000 0.183 113 A C 0.860 178.447 177.584 0.005 0.000 2.000 113 A CA 0.601 52.641 52.037 0.006 0.000 1.623 113 A CB -0.755 18.248 19.000 0.006 0.000 1.510 113 A HN 1.703 nan 8.150 nan 0.000 0.297 114 G N -0.385 108.418 108.800 0.005 0.000 2.151 114 G HA2 0.201 4.161 3.960 0.000 0.000 0.140 114 G HA3 0.201 4.161 3.960 0.000 0.000 0.140 114 G C -0.418 174.484 174.900 0.004 0.000 1.020 114 G CA 0.544 45.647 45.100 0.004 0.000 0.688 114 G HN 0.899 nan 8.290 nan 0.000 0.500 115 E N -1.913 118.289 120.200 0.004 0.000 2.458 115 E HA 0.863 5.213 4.350 0.000 0.000 0.278 115 E C 0.351 176.953 176.600 0.004 0.000 1.004 115 E CA -0.142 56.260 56.400 0.004 0.000 0.823 115 E CB 2.302 32.004 29.700 0.003 0.000 1.396 115 E HN 0.977 nan 8.360 nan 0.000 0.463 116 V N -1.468 118.448 119.914 0.004 0.000 5.746 116 V HA -0.090 4.030 4.120 0.000 0.000 0.109 116 V C 0.431 176.527 176.094 0.003 0.000 1.157 116 V CA 1.560 63.862 62.300 0.004 0.000 0.666 116 V CB -0.403 31.422 31.823 0.004 0.000 0.806 116 V HN 0.806 nan 8.190 nan 0.000 0.699 117 T N 1.243 115.798 114.554 0.003 0.000 13.621 117 T HA -0.377 3.973 4.350 0.000 0.000 0.419 117 T C 0.879 175.580 174.700 0.002 0.000 1.441 117 T CA 3.155 65.257 62.100 0.002 0.000 2.349 117 T CB -2.035 66.835 68.868 0.002 0.000 2.788 117 T HN 1.981 nan 8.240 nan 0.000 0.506 118 T N 5.566 120.121 114.554 0.002 0.000 2.829 118 T HA 0.342 4.692 4.350 0.000 0.000 0.293 118 T C -2.781 171.921 174.700 0.002 0.000 0.970 118 T CA -1.157 60.944 62.100 0.002 0.000 1.168 118 T CB 0.408 69.277 68.868 0.002 0.000 0.911 118 T HN 0.217 nan 8.240 nan 0.000 0.535 119 P HA 0.218 nan 4.420 nan 0.000 0.263 119 P C -0.848 176.454 177.300 0.003 0.000 1.276 119 P CA -0.123 62.979 63.100 0.003 0.000 0.986 119 P CB 0.224 31.925 31.700 0.002 0.000 1.105 120 V N 2.923 122.839 119.914 0.003 0.000 2.919 120 V HA 0.583 4.703 4.120 0.000 0.000 0.316 120 V C 0.770 176.867 176.094 0.004 0.000 1.077 120 V CA -0.545 61.757 62.300 0.003 0.000 0.977 120 V CB 2.182 34.007 31.823 0.003 0.000 1.039 120 V HN 0.439 nan 8.190 nan 0.000 0.441 121 T N -0.168 114.388 114.554 0.004 0.000 2.923 121 T HA 0.819 5.169 4.350 0.000 0.000 0.281 121 T C -0.752 173.951 174.700 0.005 0.000 0.995 121 T CA -0.657 61.446 62.100 0.004 0.000 0.985 121 T CB 1.785 70.656 68.868 0.004 0.000 1.114 121 T HN 0.478 nan 8.240 nan 0.000 0.548 122 V N 1.096 121.013 119.914 0.006 0.000 2.686 122 V HA 0.686 4.806 4.120 0.000 0.000 0.306 122 V C -0.366 175.732 176.094 0.008 0.000 1.065 122 V CA -1.060 61.245 62.300 0.008 0.000 0.894 122 V CB 1.761 33.590 31.823 0.010 0.000 1.004 122 V HN 0.940 nan 8.190 nan 0.000 0.424 123 R N 2.561 123.064 120.500 0.006 0.000 2.494 123 R HA 0.589 4.929 4.340 0.000 0.000 0.305 123 R C 0.489 176.793 176.300 0.007 0.000 0.959 123 R CA 0.199 56.302 56.100 0.006 0.000 0.864 123 R CB 1.417 31.718 30.300 0.002 0.000 1.159 123 R HN 1.300 nan 8.270 nan 0.000 0.446 124 G N 3.722 112.528 108.800 0.011 0.000 2.296 124 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 124 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 124 G C -0.563 174.350 174.900 0.022 0.000 0.887 124 G CA 0.919 46.028 45.100 0.015 0.000 1.318 124 G HN 0.608 nan 8.290 nan 0.000 0.403 125 L N -0.697 120.546 121.223 0.034 0.000 3.079 125 L HA 0.740 5.080 4.340 0.000 0.000 0.278 125 L C -0.054 176.845 176.870 0.048 0.000 1.026 125 L CA -1.296 53.572 54.840 0.047 0.000 0.963 125 L CB 1.008 43.087 42.059 0.033 0.000 1.526 125 L HN 0.459 nan 8.230 nan 0.000 0.397 126 R N 0.033 120.566 120.500 0.054 0.000 2.730 126 R HA 0.917 5.257 4.340 0.000 0.000 0.228 126 R C -1.329 174.989 176.300 0.031 0.000 1.312 126 R CA -0.502 55.623 56.100 0.042 0.000 1.093 126 R CB 1.525 31.852 30.300 0.045 0.000 1.583 126 R HN 0.397 nan 8.270 nan 0.000 0.535 127 V N -0.581 119.347 119.914 0.023 0.000 3.022 127 V HA 0.284 4.404 4.120 0.000 0.000 0.272 127 V C -1.232 174.870 176.094 0.014 0.000 1.584 127 V CA -0.602 61.709 62.300 0.018 0.000 0.974 127 V CB 2.128 33.961 31.823 0.016 0.000 1.219 127 V HN 0.947 nan 8.190 nan 0.000 0.450 128 T N 2.439 117.000 114.554 0.012 0.000 2.860 128 T HA 0.276 4.626 4.350 0.000 0.000 0.299 128 T C 1.075 175.780 174.700 0.008 0.000 1.045 128 T CA 0.144 62.250 62.100 0.009 0.000 1.071 128 T CB 0.938 69.811 68.868 0.009 0.000 0.985 128 T HN 1.116 nan 8.240 nan 0.000 0.537 129 K N 0.469 120.873 120.400 0.006 0.000 2.365 129 K HA 0.064 4.384 4.320 0.000 0.000 0.199 129 K C 1.942 178.545 176.600 0.005 0.000 1.045 129 K CA 0.960 57.251 56.287 0.006 0.000 0.962 129 K CB -0.461 32.041 32.500 0.005 0.000 0.759 129 K HN 0.688 nan 8.250 nan 0.000 0.469 130 G N 0.138 108.942 108.800 0.006 0.000 2.683 130 G HA2 0.064 4.024 3.960 0.000 0.000 0.213 130 G HA3 0.064 4.024 3.960 0.000 0.000 0.213 130 G C 1.389 176.292 174.900 0.006 0.000 1.142 130 G CA 0.320 45.423 45.100 0.005 0.000 0.793 130 G HN 0.397 nan 8.290 nan 0.000 0.534 131 A N 0.457 123.281 122.820 0.007 0.000 1.997 131 A HA 0.300 4.620 4.320 0.000 0.000 0.212 131 A C 2.127 179.716 177.584 0.007 0.000 1.178 131 A CA 1.048 53.089 52.037 0.007 0.000 0.698 131 A CB -0.218 18.788 19.000 0.009 0.000 0.842 131 A HN 0.259 nan 8.150 nan 0.000 0.458 132 R N 0.212 120.716 120.500 0.007 0.000 2.096 132 R HA -0.164 4.176 4.340 0.000 0.000 0.229 132 R C 2.262 178.565 176.300 0.006 0.000 1.134 132 R CA 1.868 57.972 56.100 0.007 0.000 0.917 132 R CB -0.506 29.798 30.300 0.007 0.000 0.832 132 R HN 0.374 nan 8.270 nan 0.000 0.430 133 A N 0.542 123.365 122.820 0.005 0.000 1.978 133 A HA -0.134 4.186 4.320 0.000 0.000 0.220 133 A C 2.337 179.923 177.584 0.004 0.000 1.170 133 A CA 1.806 53.846 52.037 0.005 0.000 0.636 133 A CB -0.773 18.230 19.000 0.004 0.000 0.810 133 A HN 0.640 nan 8.150 nan 0.000 0.448 134 A N -0.084 122.738 122.820 0.005 0.000 1.865 134 A HA -0.149 4.171 4.320 0.000 0.000 0.217 134 A C 2.211 179.797 177.584 0.005 0.000 1.191 134 A CA 1.646 53.686 52.037 0.005 0.000 0.623 134 A CB -0.613 18.390 19.000 0.005 0.000 0.826 134 A HN 0.654 nan 8.150 nan 0.000 0.444 135 I N -0.949 119.624 120.570 0.005 0.000 2.439 135 I HA -0.151 4.019 4.170 0.000 0.000 0.251 135 I C 2.055 178.174 176.117 0.005 0.000 1.139 135 I CA 1.196 62.499 61.300 0.005 0.000 1.438 135 I CB -0.165 37.839 38.000 0.006 0.000 1.085 135 I HN 0.291 nan 8.210 nan 0.000 0.427 136 E N 1.102 121.304 120.200 0.005 0.000 2.209 136 E HA -0.211 4.139 4.350 0.000 0.000 0.196 136 E C 2.160 178.762 176.600 0.004 0.000 0.993 136 E CA 1.186 57.588 56.400 0.004 0.000 0.819 136 E CB -0.263 29.439 29.700 0.004 0.000 0.745 136 E HN 0.624 nan 8.360 nan 0.000 0.477 137 A N 0.817 123.639 122.820 0.004 0.000 2.125 137 A HA 0.030 4.350 4.320 0.000 0.000 0.219 137 A C 1.440 179.026 177.584 0.003 0.000 1.156 137 A CA 1.327 53.365 52.037 0.003 0.000 0.671 137 A CB 0.018 19.020 19.000 0.003 0.000 0.794 137 A HN 0.129 nan 8.150 nan 0.000 0.459 138 A N -1.165 121.657 122.820 0.003 0.000 3.082 138 A HA 0.524 4.844 4.320 0.000 0.000 0.328 138 A C 0.971 178.557 177.584 0.003 0.000 1.089 138 A CA 0.211 52.250 52.037 0.003 0.000 0.802 138 A CB -0.738 18.264 19.000 0.003 0.000 1.138 138 A HN 1.659 nan 8.150 nan 0.000 0.474 139 G N 1.471 110.273 108.800 0.003 0.000 2.451 139 G HA2 -0.032 3.928 3.960 0.000 0.000 0.296 139 G HA3 -0.032 3.928 3.960 0.000 0.000 0.296 139 G C 0.842 175.744 174.900 0.003 0.000 0.922 139 G CA 1.011 46.112 45.100 0.003 0.000 1.074 139 G HN 1.501 nan 8.290 nan 0.000 0.509 140 G N -1.012 107.790 108.800 0.004 0.000 2.418 140 G HA2 0.478 4.438 3.960 0.000 0.000 0.276 140 G HA3 0.478 4.438 3.960 0.000 0.000 0.276 140 G C 0.231 175.134 174.900 0.005 0.000 1.442 140 G CA 0.556 45.658 45.100 0.004 0.000 1.066 140 G HN 0.571 nan 8.290 nan 0.000 0.553 141 K N -2.229 118.174 120.400 0.005 0.000 2.736 141 K HA 0.397 4.717 4.320 0.000 0.000 0.290 141 K C -1.798 174.806 176.600 0.007 0.000 1.033 141 K CA -0.586 55.705 56.287 0.006 0.000 0.852 141 K CB 1.507 34.010 32.500 0.005 0.000 1.494 141 K HN 0.317 nan 8.250 nan 0.000 0.378 142 I N 1.091 121.665 120.570 0.008 0.000 3.074 142 I HA 0.372 4.542 4.170 0.000 0.000 0.310 142 I C 0.980 177.103 176.117 0.010 0.000 1.153 142 I CA -0.581 60.725 61.300 0.010 0.000 0.993 142 I CB 1.814 39.820 38.000 0.010 0.000 1.237 142 I HN 0.666 nan 8.210 nan 0.000 0.443 143 E N 1.884 122.091 120.200 0.012 0.000 3.868 143 E HA 0.561 4.911 4.350 0.000 0.000 0.331 143 E C -0.463 176.146 176.600 0.015 0.000 0.699 143 E CA -0.348 56.059 56.400 0.013 0.000 1.672 143 E CB -0.094 29.614 29.700 0.014 0.000 2.271 143 E HN 0.523 nan 8.360 nan 0.000 0.482 144 E N 0.000 120.211 120.200 0.018 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.412 56.400 0.021 0.000 0.976 144 E CB 0.000 29.712 29.700 0.020 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440