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 2z4n_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 0.939 122.162 121.223 -0.000 0.000 2.371 3 L HA 0.045 4.385 4.340 0.000 0.000 0.234 3 L C 1.252 178.122 176.870 -0.000 0.000 1.230 3 L CA 1.476 56.316 54.840 -0.000 0.000 0.825 3 L CB -0.031 42.028 42.059 -0.000 0.000 1.157 3 L HN 0.518 nan 8.230 nan 0.000 0.565 4 N N -1.648 117.052 118.700 0.000 0.000 3.078 4 N HA -0.388 4.352 4.740 0.000 0.000 0.221 4 N C 1.284 176.794 175.510 0.000 0.000 0.163 4 N CA 1.633 54.683 53.050 0.000 0.000 3.866 4 N CB -1.242 37.245 38.487 0.000 0.000 1.005 4 N HN 0.904 nan 8.380 nan 0.000 0.246 5 T N 1.522 116.076 114.554 0.000 0.000 2.755 5 T HA -0.215 4.135 4.350 0.000 0.000 0.266 5 T C 0.961 175.661 174.700 0.000 0.000 1.041 5 T CA 1.775 63.875 62.100 0.000 0.000 1.147 5 T CB -1.066 67.802 68.868 0.000 0.000 0.847 5 T HN 0.507 nan 8.240 nan 0.000 0.478 6 L N 0.350 121.573 121.223 0.000 0.000 2.313 6 L HA 0.722 5.062 4.340 0.000 0.000 0.282 6 L C -0.476 176.395 176.870 0.000 0.000 1.092 6 L CA -0.843 53.997 54.840 0.000 0.000 0.831 6 L CB 1.085 43.144 42.059 0.000 0.000 1.159 6 L HN -0.048 nan 8.230 nan 0.000 0.442 7 S N 2.485 118.185 115.700 0.000 0.000 2.648 7 S HA 0.729 5.199 4.470 0.000 0.000 0.305 7 S C -2.057 172.543 174.600 0.000 0.000 1.094 7 S CA -0.888 57.312 58.200 0.000 0.000 0.983 7 S CB 1.521 64.721 63.200 0.000 0.000 1.101 7 S HN 0.658 nan 8.310 nan 0.000 0.514 8 P HA 0.402 nan 4.420 nan 0.000 0.271 8 P C -0.099 177.201 177.300 0.000 0.000 1.244 8 P CA -0.399 62.702 63.100 0.000 0.000 0.793 8 P CB 0.116 31.816 31.700 0.000 0.000 0.984 9 A N 0.711 123.531 122.820 0.000 0.000 2.311 9 A HA 0.095 4.415 4.320 0.000 0.000 0.269 9 A C 0.528 178.113 177.584 0.001 0.000 1.514 9 A CA 0.330 52.367 52.037 0.001 0.000 0.827 9 A CB -0.441 18.559 19.000 0.001 0.000 1.358 9 A HN 0.516 nan 8.150 nan 0.000 0.549 10 E N -1.282 118.919 120.200 0.001 0.000 3.012 10 E HA 0.454 4.804 4.350 0.000 0.000 0.228 10 E C 0.225 176.825 176.600 0.001 0.000 1.184 10 E CA 0.639 57.039 56.400 0.001 0.000 1.407 10 E CB -0.016 29.684 29.700 0.001 0.000 1.438 10 E HN 1.009 nan 8.360 nan 0.000 0.435 11 G N -0.559 108.241 108.800 0.001 0.000 3.658 11 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 11 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 11 G C 1.230 176.131 174.900 0.001 0.000 0.917 11 G CA 0.107 45.207 45.100 0.001 0.000 0.865 11 G HN 0.185 nan 8.290 nan 0.000 0.652 12 S N 0.619 116.320 115.700 0.001 0.000 2.493 12 S HA 0.060 4.530 4.470 0.000 0.000 0.243 12 S C 1.099 175.699 174.600 0.001 0.000 0.991 12 S CA 1.013 59.214 58.200 0.001 0.000 0.957 12 S CB -0.020 63.180 63.200 0.001 0.000 0.756 12 S HN 0.487 nan 8.310 nan 0.000 0.521 13 K N 0.161 120.561 120.400 0.001 0.000 2.395 13 K HA 0.514 4.835 4.320 0.000 0.000 0.245 13 K C -0.245 176.356 176.600 0.001 0.000 1.017 13 K CA -0.761 55.526 56.287 0.001 0.000 0.852 13 K CB 0.986 33.486 32.500 0.001 0.000 1.311 13 K HN -0.303 nan 8.250 nan 0.000 0.452 14 K N 0.270 120.670 120.400 0.001 0.000 3.017 14 K HA 0.220 4.540 4.320 0.000 0.000 0.178 14 K C 0.255 176.857 176.600 0.002 0.000 1.103 14 K CA 0.532 56.821 56.287 0.002 0.000 1.084 14 K CB 0.468 32.969 32.500 0.002 0.000 0.711 14 K HN 0.786 nan 8.250 nan 0.000 0.416 15 A N 0.931 123.752 122.820 0.002 0.000 4.920 15 A HA -0.226 4.094 4.320 0.000 0.000 0.357 15 A C 0.858 178.443 177.584 0.002 0.000 1.642 15 A CA 2.159 54.197 52.037 0.002 0.000 0.716 15 A CB -1.755 17.246 19.000 0.002 0.000 1.508 15 A HN 1.163 nan 8.150 nan 0.000 0.443 16 G N -1.964 106.837 108.800 0.002 0.000 2.402 16 G HA2 0.536 4.496 3.960 0.000 0.000 0.666 16 G HA3 0.536 4.496 3.960 0.000 0.000 0.666 16 G C -0.437 174.465 174.900 0.003 0.000 1.402 16 G CA 0.539 45.641 45.100 0.003 0.000 0.920 16 G HN 1.968 nan 8.290 nan 0.000 0.651 17 K N -0.016 120.386 120.400 0.003 0.000 2.339 17 K HA 0.478 4.798 4.320 0.000 0.000 0.260 17 K C 0.698 177.300 176.600 0.004 0.000 0.989 17 K CA 0.345 56.635 56.287 0.004 0.000 0.888 17 K CB 0.829 33.332 32.500 0.005 0.000 0.983 17 K HN 0.604 nan 8.250 nan 0.000 0.515 18 R N -0.404 120.098 120.500 0.004 0.000 3.246 18 R HA 0.144 4.484 4.340 0.000 0.000 0.144 18 R C -0.445 175.857 176.300 0.004 0.000 0.772 18 R CA -0.004 56.098 56.100 0.003 0.000 1.364 18 R CB -0.408 29.894 30.300 0.003 0.000 1.665 18 R HN 0.583 nan 8.270 nan 0.000 0.520 19 L N -0.181 121.045 121.223 0.005 0.000 0.592 19 L HA -0.204 4.136 4.340 0.000 0.000 0.356 19 L C 0.786 177.658 176.870 0.004 0.000 0.995 19 L CA 1.381 56.224 54.840 0.005 0.000 1.223 19 L CB -1.148 40.914 42.059 0.005 0.000 0.013 19 L HN 0.573 nan 8.230 nan 0.000 0.094 20 G N 0.131 108.934 108.800 0.004 0.000 2.341 20 G HA2 -0.293 3.667 3.960 0.000 0.000 0.292 20 G HA3 -0.293 3.667 3.960 0.000 0.000 0.292 20 G C 0.281 175.183 174.900 0.003 0.000 1.021 20 G CA 0.687 45.788 45.100 0.002 0.000 0.905 20 G HN 0.622 nan 8.290 nan 0.000 0.508 21 R N -0.020 120.482 120.500 0.004 0.000 2.681 21 R HA 0.531 4.871 4.340 0.000 0.000 0.277 21 R C 0.899 177.202 176.300 0.005 0.000 1.563 21 R CA -0.243 55.860 56.100 0.004 0.000 1.673 21 R CB 0.171 30.474 30.300 0.003 0.000 1.258 21 R HN 1.659 nan 8.270 nan 0.000 0.650 22 G N 1.134 109.937 108.800 0.005 0.000 2.870 22 G HA2 -0.286 3.674 3.960 0.000 0.000 0.685 22 G HA3 -0.286 3.674 3.960 0.000 0.000 0.685 22 G C 0.901 175.806 174.900 0.008 0.000 1.556 22 G CA -0.487 44.617 45.100 0.006 0.000 1.042 22 G HN 0.300 nan 8.290 nan 0.000 0.592 23 I N 2.431 123.006 120.570 0.009 0.000 2.194 23 I HA -0.097 4.073 4.170 0.000 0.000 0.246 23 I C 3.111 179.232 176.117 0.008 0.000 1.093 23 I CA 2.698 64.004 61.300 0.010 0.000 1.355 23 I CB -0.911 37.095 38.000 0.010 0.000 1.046 23 I HN 0.889 nan 8.210 nan 0.000 0.413 24 G N 0.328 109.132 108.800 0.007 0.000 2.574 24 G HA2 -0.381 3.579 3.960 0.000 0.000 0.220 24 G HA3 -0.381 3.579 3.960 0.000 0.000 0.220 24 G C 1.787 176.691 174.900 0.006 0.000 1.173 24 G CA 1.734 46.838 45.100 0.005 0.000 0.772 24 G HN 0.541 nan 8.290 nan 0.000 0.585 25 S N 0.072 115.775 115.700 0.006 0.000 2.441 25 S HA 0.112 4.582 4.470 0.000 0.000 0.242 25 S C 2.147 176.751 174.600 0.007 0.000 1.018 25 S CA 1.443 59.647 58.200 0.006 0.000 0.988 25 S CB -0.671 62.533 63.200 0.006 0.000 0.778 25 S HN 1.939 nan 8.310 nan 0.000 0.498 26 G N 0.055 108.859 108.800 0.008 0.000 2.176 26 G HA2 -0.194 3.766 3.960 0.000 0.000 0.253 26 G HA3 -0.194 3.766 3.960 0.000 0.000 0.253 26 G C 0.032 174.938 174.900 0.011 0.000 0.979 26 G CA 0.292 45.398 45.100 0.009 0.000 0.641 26 G HN 0.784 nan 8.290 nan 0.000 0.530 27 L N 0.730 121.960 121.223 0.012 0.000 2.804 27 L HA 0.578 4.918 4.340 0.000 0.000 0.294 27 L C 1.557 178.436 176.870 0.014 0.000 1.355 27 L CA 0.211 55.060 54.840 0.014 0.000 0.749 27 L CB 0.405 42.471 42.059 0.011 0.000 1.103 27 L HN 0.278 nan 8.230 nan 0.000 0.542 28 G N 0.663 109.472 108.800 0.016 0.000 2.519 28 G HA2 0.007 3.967 3.960 0.000 0.000 0.161 28 G HA3 0.007 3.967 3.960 0.000 0.000 0.161 28 G C 0.460 175.369 174.900 0.015 0.000 1.671 28 G CA -0.109 45.000 45.100 0.015 0.000 1.028 28 G HN 0.508 nan 8.290 nan 0.000 0.486 29 K N -1.224 119.186 120.400 0.017 0.000 2.218 29 K HA 0.161 4.481 4.320 0.000 0.000 0.250 29 K C 0.968 177.577 176.600 0.015 0.000 1.024 29 K CA 1.229 57.522 56.287 0.009 0.000 0.842 29 K CB -0.269 32.236 32.500 0.009 0.000 1.041 29 K HN 1.194 nan 8.250 nan 0.000 0.522 30 T N -4.811 109.736 114.554 -0.012 0.000 7.714 30 T HA -0.230 4.120 4.350 0.000 0.000 0.312 30 T C 1.017 175.724 174.700 0.012 0.000 1.937 30 T CA 1.520 63.615 62.100 -0.010 0.000 2.886 30 T CB -2.691 66.216 68.868 0.064 0.000 2.426 30 T HN 1.885 nan 8.240 nan 0.000 1.226 31 G N 1.401 110.205 108.800 0.007 0.000 2.447 31 G HA2 0.207 4.167 3.960 0.000 0.000 0.293 31 G HA3 0.207 4.167 3.960 0.000 0.000 0.293 31 G C 1.688 176.598 174.900 0.016 0.000 0.894 31 G CA 0.791 45.896 45.100 0.009 0.000 1.066 31 G HN 2.503 nan 8.290 nan 0.000 0.503 32 G N -0.258 108.557 108.800 0.025 0.000 2.356 32 G HA2 -0.240 3.720 3.960 0.000 0.000 0.296 32 G HA3 -0.240 3.720 3.960 0.000 0.000 0.296 32 G C 0.925 175.842 174.900 0.028 0.000 1.022 32 G CA 1.155 46.272 45.100 0.027 0.000 0.961 32 G HN 1.773 nan 8.290 nan 0.000 0.510 33 R N -0.876 119.645 120.500 0.035 0.000 2.541 33 R HA 0.523 4.863 4.340 0.000 0.000 0.332 33 R C 1.032 177.361 176.300 0.049 0.000 0.951 33 R CA 0.508 56.628 56.100 0.032 0.000 1.136 33 R CB 0.270 30.582 30.300 0.020 0.000 1.449 33 R HN 1.797 nan 8.270 nan 0.000 0.531 34 G N 1.186 110.035 108.800 0.082 0.000 2.660 34 G HA2 -0.232 3.728 3.960 0.000 0.000 0.247 34 G HA3 -0.232 3.728 3.960 0.000 0.000 0.247 34 G C -1.606 173.420 174.900 0.211 0.000 1.328 34 G CA -0.604 44.577 45.100 0.135 0.000 0.884 34 G HN 0.387 nan 8.290 nan 0.000 0.531 35 H N 1.635 120.707 119.070 0.003 0.000 2.504 35 H HA 0.621 5.177 4.556 0.000 0.000 0.322 35 H C 0.870 176.200 175.328 0.004 0.000 1.055 35 H CA 0.436 56.486 56.048 0.003 0.000 1.231 35 H CB 1.041 30.805 29.762 0.002 0.000 1.417 35 H HN 0.883 nan 8.280 nan 0.000 0.472 36 K N 1.237 121.653 120.400 0.026 0.000 1.497 36 K HA -0.098 4.222 4.320 0.000 0.000 0.694 36 K C 0.293 176.911 176.600 0.030 0.000 1.790 36 K CA 1.044 57.343 56.287 0.019 0.000 1.194 36 K CB -0.603 31.917 32.500 0.033 0.000 2.108 36 K HN 1.130 nan 8.250 nan 0.000 0.560 37 G N -0.190 108.624 108.800 0.023 0.000 2.629 37 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 37 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 37 G C 0.129 175.041 174.900 0.021 0.000 1.232 37 G CA 0.514 45.628 45.100 0.023 0.000 0.803 37 G HN 0.692 nan 8.290 nan 0.000 0.638 38 Q N -0.113 119.702 119.800 0.024 0.000 2.124 38 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 38 Q C 2.457 178.473 176.000 0.027 0.000 0.977 38 Q CA 1.630 57.450 55.803 0.028 0.000 0.850 38 Q CB -0.173 28.588 28.738 0.039 0.000 0.901 38 Q HN 0.542 nan 8.270 nan 0.000 0.429 39 K N 0.752 121.168 120.400 0.026 0.000 2.286 39 K HA -0.102 4.218 4.320 0.000 0.000 0.203 39 K C 1.372 177.984 176.600 0.020 0.000 1.045 39 K CA 0.943 57.245 56.287 0.025 0.000 0.935 39 K CB -0.199 32.315 32.500 0.023 0.000 0.737 39 K HN 0.296 nan 8.250 nan 0.000 0.460 40 S N -0.181 115.529 115.700 0.016 0.000 2.738 40 S HA 0.530 5.000 4.470 0.000 0.000 0.284 40 S C -0.435 174.169 174.600 0.006 0.000 1.146 40 S CA -0.847 57.359 58.200 0.009 0.000 0.997 40 S CB 1.779 64.980 63.200 0.002 0.000 1.081 40 S HN 0.301 nan 8.310 nan 0.000 0.553 41 R N -0.522 119.978 120.500 -0.001 0.000 1.375 41 R HA -0.091 4.249 4.340 0.000 0.000 0.445 41 R C -0.203 176.098 176.300 0.003 0.000 1.333 41 R CA 0.458 56.557 56.100 -0.002 0.000 1.298 41 R CB -1.759 28.541 30.300 0.000 0.000 3.461 41 R HN 1.195 nan 8.270 nan 0.000 0.516 42 S N 0.732 116.433 115.700 0.001 0.000 2.569 42 S HA 0.357 4.827 4.470 0.000 0.000 0.274 42 S C 1.592 176.196 174.600 0.006 0.000 1.353 42 S CA 0.121 58.322 58.200 0.003 0.000 1.023 42 S CB 1.342 64.543 63.200 0.001 0.000 0.876 42 S HN 1.722 nan 8.310 nan 0.000 0.540 43 G N 1.253 110.057 108.800 0.006 0.000 2.284 43 G HA2 -0.213 3.747 3.960 0.000 0.000 0.268 43 G HA3 -0.213 3.747 3.960 0.000 0.000 0.268 43 G C 0.676 175.584 174.900 0.014 0.000 0.980 43 G CA 0.467 45.572 45.100 0.009 0.000 0.631 43 G HN 1.622 nan 8.290 nan 0.000 0.548 44 G N -0.113 108.696 108.800 0.015 0.000 2.391 44 G HA2 0.624 4.584 3.960 0.000 0.000 0.234 44 G HA3 0.624 4.584 3.960 0.000 0.000 0.234 44 G C 0.712 175.629 174.900 0.028 0.000 1.284 44 G CA 1.203 46.316 45.100 0.021 0.000 0.873 44 G HN 2.011 nan 8.290 nan 0.000 0.549 45 G N -0.405 108.419 108.800 0.039 0.000 2.653 45 G HA2 0.397 4.357 3.960 0.000 0.000 0.656 45 G HA3 0.397 4.357 3.960 0.000 0.000 0.656 45 G C -0.401 174.544 174.900 0.075 0.000 1.419 45 G CA -0.278 44.852 45.100 0.050 0.000 0.862 45 G HN 1.837 nan 8.290 nan 0.000 0.639 46 V N 0.381 120.360 119.914 0.108 0.000 3.133 46 V HA 0.798 4.918 4.120 0.000 0.000 0.305 46 V C 1.382 177.574 176.094 0.164 0.000 1.084 46 V CA -0.047 62.369 62.300 0.193 0.000 1.089 46 V CB 0.994 32.984 31.823 0.279 0.000 1.073 46 V HN 1.400 nan 8.190 nan 0.000 0.477 47 R N 2.150 122.750 120.500 0.167 0.000 2.919 47 R HA 0.241 4.581 4.340 0.000 0.000 0.284 47 R C -0.025 176.351 176.300 0.127 0.000 1.104 47 R CA -0.438 55.709 56.100 0.078 0.000 1.207 47 R CB 0.260 30.535 30.300 -0.041 0.000 1.162 47 R HN 0.765 nan 8.270 nan 0.000 0.561 48 R N 0.016 120.557 120.500 0.068 0.000 2.442 48 R HA 0.204 4.544 4.340 0.000 0.000 0.291 48 R C 0.377 176.750 176.300 0.121 0.000 1.069 48 R CA 0.522 56.660 56.100 0.064 0.000 1.022 48 R CB 0.574 30.872 30.300 -0.003 0.000 0.976 48 R HN 0.949 nan 8.270 nan 0.000 0.443 49 G N 2.943 111.830 108.800 0.144 0.000 2.393 49 G HA2 -0.307 3.653 3.960 0.000 0.000 0.299 49 G HA3 -0.307 3.653 3.960 0.000 0.000 0.299 49 G C -0.285 174.844 174.900 0.382 0.000 0.990 49 G CA 0.106 45.342 45.100 0.226 0.000 1.118 49 G HN 0.716 nan 8.290 nan 0.000 0.513 50 F N 1.394 121.412 119.950 0.114 0.000 2.366 50 F HA 0.332 4.859 4.527 0.000 0.000 0.328 50 F C 0.839 176.670 175.800 0.053 0.000 1.180 50 F CA -1.200 56.855 58.000 0.092 0.000 1.232 50 F CB 0.327 39.368 39.000 0.067 0.000 1.513 50 F HN 0.273 nan 8.300 nan 0.000 0.540 51 E N 3.839 124.058 120.200 0.031 0.000 2.734 51 E HA -0.001 4.349 4.350 0.000 0.000 0.235 51 E C 1.276 177.661 176.600 -0.359 0.000 1.107 51 E CA 0.751 57.077 56.400 -0.123 0.000 0.951 51 E CB 0.028 29.704 29.700 -0.039 0.000 0.955 51 E HN 0.945 nan 8.360 nan 0.000 0.515 52 G N 4.449 112.970 108.800 -0.465 0.000 2.699 52 G HA2 -0.417 3.543 3.960 0.000 0.000 0.351 52 G HA3 -0.417 3.543 3.960 0.000 0.000 0.351 52 G C 0.874 175.241 174.900 -0.888 0.000 1.191 52 G CA 0.556 45.340 45.100 -0.526 0.000 0.953 52 G HN 0.716 nan 8.290 nan 0.000 0.557 53 G N -0.344 108.211 108.800 -0.409 0.000 2.797 53 G HA2 0.472 4.432 3.960 0.000 0.000 0.209 53 G HA3 0.472 4.432 3.960 0.000 0.000 0.209 53 G C 0.849 175.770 174.900 0.035 0.000 1.080 53 G CA 1.166 46.181 45.100 -0.142 0.000 0.897 53 G HN 1.090 nan 8.290 nan 0.000 0.641 54 Q N -0.295 119.482 119.800 -0.038 0.000 3.055 54 Q HA 0.370 4.710 4.340 0.000 0.000 0.190 54 Q C 0.157 176.168 176.000 0.019 0.000 1.173 54 Q CA -0.231 55.568 55.803 -0.006 0.000 1.266 54 Q CB 0.331 29.050 28.738 -0.032 0.000 1.338 54 Q HN 0.093 nan 8.270 nan 0.000 0.707 55 M N 1.731 121.324 119.600 -0.012 0.000 2.194 55 M HA 0.271 4.751 4.480 0.000 0.000 0.347 55 M C -2.319 173.934 176.300 -0.078 0.000 1.439 55 M CA -1.911 53.363 55.300 -0.044 0.000 1.131 55 M CB 0.992 33.560 32.600 -0.053 0.000 1.733 55 M HN 0.398 nan 8.290 nan 0.000 0.467 56 P HA -0.087 nan 4.420 nan 0.000 0.271 56 P C 0.457 177.642 177.300 -0.191 0.000 1.238 56 P CA -0.297 62.699 63.100 -0.173 0.000 0.794 56 P CB 0.454 31.906 31.700 -0.414 0.000 0.959 57 L N 2.006 123.194 121.223 -0.059 0.000 2.056 57 L HA -0.117 4.223 4.340 0.000 0.000 0.207 57 L C 1.649 178.523 176.870 0.007 0.000 1.078 57 L CA 1.607 56.450 54.840 0.005 0.000 0.749 57 L CB -1.783 40.325 42.059 0.082 0.000 0.901 57 L HN 0.440 nan 8.230 nan 0.000 0.433 58 Y N -1.853 118.463 120.300 0.027 0.000 2.497 58 Y HA 0.225 4.775 4.550 0.000 0.000 0.345 58 Y C 1.515 177.421 175.900 0.010 0.000 1.204 58 Y CA -0.209 57.899 58.100 0.013 0.000 1.265 58 Y CB -0.632 37.833 38.460 0.007 0.000 1.121 58 Y HN 0.040 nan 8.280 nan 0.000 0.493 59 R N 0.626 120.975 120.500 -0.252 0.000 3.199 59 R HA 0.214 4.554 4.340 0.000 0.000 0.158 59 R C 2.057 178.304 176.300 -0.089 0.000 1.302 59 R CA 0.687 56.654 56.100 -0.222 0.000 1.139 59 R CB -0.463 29.643 30.300 -0.324 0.000 1.304 59 R HN 0.345 nan 8.270 nan 0.000 0.483 60 R N 1.008 121.462 120.500 -0.076 0.000 2.154 60 R HA -0.095 4.245 4.340 0.000 0.000 0.248 60 R C 0.178 176.477 176.300 -0.001 0.000 1.155 60 R CA 1.021 57.102 56.100 -0.031 0.000 0.979 60 R CB -0.660 29.627 30.300 -0.023 0.000 0.869 60 R HN -0.075 nan 8.270 nan 0.000 0.452 61 L N 2.145 123.375 121.223 0.011 0.000 2.313 61 L HA 0.232 4.572 4.340 0.000 0.000 0.282 61 L C -1.782 175.116 176.870 0.046 0.000 1.092 61 L CA -1.827 53.041 54.840 0.047 0.000 0.831 61 L CB 0.304 42.407 42.059 0.073 0.000 1.159 61 L HN -0.123 nan 8.230 nan 0.000 0.442 62 P HA 0.107 nan 4.420 nan 0.000 0.278 62 P C -1.116 176.200 177.300 0.027 0.000 1.268 62 P CA -0.302 62.832 63.100 0.057 0.000 0.813 62 P CB 0.331 32.084 31.700 0.089 0.000 1.180 63 K N 0.126 120.525 120.400 -0.002 0.000 2.545 63 K HA 0.435 4.755 4.320 0.000 0.000 0.252 63 K C -1.095 175.461 176.600 -0.075 0.000 0.948 63 K CA -0.570 55.625 56.287 -0.154 0.000 0.827 63 K CB 0.753 33.179 32.500 -0.123 0.000 1.128 63 K HN 0.277 nan 8.250 nan 0.000 0.429 64 F N 1.103 121.084 119.950 0.052 0.000 2.467 64 F HA 0.439 4.966 4.527 0.000 0.000 0.349 64 F C 0.718 176.569 175.800 0.085 0.000 1.182 64 F CA -1.018 57.020 58.000 0.063 0.000 1.279 64 F CB 0.149 39.184 39.000 0.058 0.000 1.626 64 F HN 0.678 nan 8.300 nan 0.000 0.596 65 G N 1.311 110.171 108.800 0.100 0.000 2.393 65 G HA2 0.246 4.206 3.960 0.000 0.000 0.268 65 G HA3 0.246 4.206 3.960 0.000 0.000 0.268 65 G C -0.597 174.468 174.900 0.275 0.000 1.472 65 G CA -0.101 45.066 45.100 0.112 0.000 1.059 65 G HN 0.867 nan 8.290 nan 0.000 0.555 66 F N -0.840 119.135 119.950 0.041 0.000 2.144 66 F HA -0.111 4.416 4.527 0.000 0.000 0.510 66 F C -0.072 175.758 175.800 0.050 0.000 1.277 66 F CA 0.065 58.093 58.000 0.046 0.000 1.638 66 F CB -1.321 37.712 39.000 0.056 0.000 2.620 66 F HN 0.999 nan 8.300 nan 0.000 0.724 67 T N 3.303 117.541 114.554 -0.527 0.000 2.861 67 T HA 0.563 4.913 4.350 0.000 0.000 0.287 67 T C 0.945 175.246 174.700 -0.664 0.000 1.003 67 T CA -0.253 61.544 62.100 -0.505 0.000 0.977 67 T CB 1.545 70.295 68.868 -0.196 0.000 0.996 67 T HN 1.372 nan 8.240 nan 0.000 0.448 68 S N 2.454 117.840 115.700 -0.522 0.000 2.407 68 S HA -0.344 4.126 4.470 0.000 0.000 0.244 68 S C 1.590 176.090 174.600 -0.167 0.000 1.077 68 S CA 1.369 59.375 58.200 -0.323 0.000 1.159 68 S CB -0.821 62.288 63.200 -0.151 0.000 1.045 68 S HN 0.867 nan 8.310 nan 0.000 0.438 69 R N 0.723 121.157 120.500 -0.109 0.000 3.953 69 R HA -0.157 4.183 4.340 0.000 0.000 0.340 69 R C 0.769 177.074 176.300 0.008 0.000 1.195 69 R CA 1.613 57.690 56.100 -0.038 0.000 0.929 69 R CB -1.680 28.610 30.300 -0.016 0.000 1.402 69 R HN 0.832 nan 8.270 nan 0.000 0.540 70 K N -2.622 117.787 120.400 0.015 0.000 2.782 70 K HA 0.269 4.589 4.320 0.000 0.000 0.193 70 K C 1.371 178.026 176.600 0.092 0.000 1.592 70 K CA 0.565 56.901 56.287 0.081 0.000 1.247 70 K CB -0.043 32.520 32.500 0.105 0.000 1.691 70 K HN 0.055 nan 8.250 nan 0.000 0.605 71 A N 1.225 124.069 122.820 0.040 0.000 2.125 71 A HA 0.035 4.355 4.320 0.000 0.000 0.219 71 A C 2.096 179.698 177.584 0.029 0.000 1.156 71 A CA 1.615 53.676 52.037 0.040 0.000 0.671 71 A CB -0.512 18.489 19.000 0.003 0.000 0.794 71 A HN 0.408 nan 8.150 nan 0.000 0.459 72 A N 0.728 123.555 122.820 0.011 0.000 1.933 72 A HA -0.041 4.279 4.320 0.000 0.000 0.218 72 A C 1.826 179.407 177.584 -0.006 0.000 1.175 72 A CA 1.349 53.384 52.037 -0.003 0.000 0.628 72 A CB -0.639 18.353 19.000 -0.013 0.000 0.814 72 A HN 1.004 nan 8.150 nan 0.000 0.444 73 I N -3.418 117.150 120.570 -0.003 0.000 3.812 73 I HA 0.242 4.412 4.170 0.000 0.000 0.319 73 I C -0.480 175.616 176.117 -0.035 0.000 1.353 73 I CA 0.070 61.336 61.300 -0.057 0.000 1.170 73 I CB -0.088 37.835 38.000 -0.128 0.000 1.057 73 I HN -0.081 nan 8.210 nan 0.000 0.411 74 T N 2.261 116.843 114.554 0.046 0.000 2.833 74 T HA 0.708 5.058 4.350 0.000 0.000 0.297 74 T C 0.194 174.925 174.700 0.052 0.000 1.015 74 T CA -0.371 61.790 62.100 0.100 0.000 0.963 74 T CB 1.497 70.462 68.868 0.162 0.000 0.955 74 T HN 0.424 nan 8.240 nan 0.000 0.449 75 A N 2.762 125.605 122.820 0.038 0.000 2.239 75 A HA 0.766 5.086 4.320 0.000 0.000 0.303 75 A C -0.051 177.550 177.584 0.029 0.000 1.114 75 A CA -0.673 51.377 52.037 0.022 0.000 0.871 75 A CB 0.685 19.690 19.000 0.008 0.000 1.201 75 A HN 0.740 nan 8.150 nan 0.000 0.506 76 E N 0.403 120.615 120.200 0.019 0.000 2.235 76 E HA 0.499 4.849 4.350 0.000 0.000 0.252 76 E C -1.203 175.406 176.600 0.014 0.000 0.886 76 E CA -0.298 56.113 56.400 0.019 0.000 0.767 76 E CB 0.703 30.412 29.700 0.015 0.000 1.205 76 E HN 0.553 nan 8.360 nan 0.000 0.421 77 I N 3.352 123.931 120.570 0.016 0.000 2.764 77 I HA 0.360 4.530 4.170 0.000 0.000 0.294 77 I C 0.502 176.625 176.117 0.010 0.000 1.045 77 I CA -0.366 60.941 61.300 0.012 0.000 1.340 77 I CB 0.935 38.943 38.000 0.014 0.000 1.436 77 I HN 0.448 nan 8.210 nan 0.000 0.567 78 R N 3.479 123.984 120.500 0.008 0.000 2.837 78 R HA 0.433 4.773 4.340 0.000 0.000 0.271 78 R C 0.307 176.610 176.300 0.006 0.000 0.993 78 R CA -0.933 55.171 56.100 0.007 0.000 0.931 78 R CB 1.487 31.791 30.300 0.005 0.000 1.206 78 R HN 0.516 nan 8.270 nan 0.000 0.474 79 L N 0.975 122.201 121.223 0.005 0.000 2.275 79 L HA -0.143 4.197 4.340 0.000 0.000 0.215 79 L C 2.037 178.909 176.870 0.004 0.000 1.119 79 L CA 1.417 56.260 54.840 0.005 0.000 0.790 79 L CB -0.236 41.825 42.059 0.004 0.000 0.919 79 L HN 0.794 nan 8.230 nan 0.000 0.443 80 S N -1.349 114.353 115.700 0.004 0.000 2.399 80 S HA -0.110 4.360 4.470 0.000 0.000 0.231 80 S C 0.887 175.489 174.600 0.003 0.000 1.022 80 S CA 0.529 58.731 58.200 0.003 0.000 0.983 80 S CB -0.414 62.788 63.200 0.003 0.000 0.803 80 S HN 0.382 nan 8.310 nan 0.000 0.480 81 D N 1.805 122.207 120.400 0.003 0.000 2.158 81 D HA 0.337 4.976 4.640 0.000 0.000 0.275 81 D C 1.621 177.923 176.300 0.003 0.000 1.170 81 D CA 0.262 54.264 54.000 0.003 0.000 1.007 81 D CB -0.260 40.542 40.800 0.004 0.000 1.144 81 D HN 0.249 nan 8.370 nan 0.000 0.509 82 L N -1.074 120.151 121.223 0.004 0.000 3.530 82 L HA -0.373 3.967 4.340 0.000 0.000 0.357 82 L C 1.916 178.787 176.870 0.003 0.000 2.051 82 L CA 1.991 56.833 54.840 0.004 0.000 2.804 82 L CB -1.688 40.374 42.059 0.004 0.000 1.640 82 L HN 0.471 nan 8.230 nan 0.000 0.757 83 A N 0.069 122.891 122.820 0.002 0.000 2.121 83 A HA -0.104 4.216 4.320 0.000 0.000 0.218 83 A C 1.670 179.255 177.584 0.001 0.000 1.154 83 A CA 1.850 53.888 52.037 0.002 0.000 0.679 83 A CB -0.416 18.585 19.000 0.002 0.000 0.795 83 A HN 0.694 nan 8.150 nan 0.000 0.458 84 K N -0.826 119.575 120.400 0.001 0.000 2.537 84 K HA 0.387 4.707 4.320 0.000 0.000 0.206 84 K C 0.361 176.962 176.600 0.001 0.000 1.041 84 K CA 0.057 56.344 56.287 0.001 0.000 1.090 84 K CB 0.279 32.780 32.500 0.000 0.000 0.833 84 K HN 0.011 nan 8.250 nan 0.000 0.493 85 V N 2.058 121.972 119.914 0.001 0.000 3.623 85 V HA -0.063 4.057 4.120 0.000 0.000 0.274 85 V C -0.228 175.866 176.094 0.000 0.000 1.244 85 V CA 0.622 62.922 62.300 0.001 0.000 1.182 85 V CB -1.435 30.389 31.823 0.002 0.000 0.925 85 V HN 0.714 nan 8.190 nan 0.000 0.462 86 E N 0.363 120.563 120.200 0.000 0.000 3.439 86 E HA 0.034 4.384 4.350 0.000 0.000 0.149 86 E C 0.152 176.753 176.600 0.000 0.000 1.846 86 E CA 1.310 57.710 56.400 -0.000 0.000 0.770 86 E CB -1.314 28.385 29.700 -0.001 0.000 1.082 86 E HN 1.425 nan 8.360 nan 0.000 0.357 87 G N 0.911 109.712 108.800 0.001 0.000 2.615 87 G HA2 0.183 4.143 3.960 0.000 0.000 0.218 87 G HA3 0.183 4.143 3.960 0.000 0.000 0.218 87 G C 0.658 175.559 174.900 0.001 0.000 1.339 87 G CA -0.034 45.066 45.100 0.001 0.000 0.884 87 G HN 1.298 nan 8.290 nan 0.000 0.559 88 G N -2.077 106.724 108.800 0.002 0.000 2.543 88 G HA2 0.662 4.622 3.960 0.000 0.000 0.267 88 G HA3 0.662 4.622 3.960 0.000 0.000 0.267 88 G C 0.977 175.879 174.900 0.003 0.000 1.406 88 G CA 0.878 45.980 45.100 0.002 0.000 1.048 88 G HN 2.431 nan 8.290 nan 0.000 0.548 89 V N -1.384 118.532 119.914 0.004 0.000 5.008 89 V HA -0.187 3.933 4.120 0.000 0.000 0.396 89 V C 0.077 176.173 176.094 0.005 0.000 0.688 89 V CA 0.243 62.545 62.300 0.004 0.000 1.527 89 V CB -0.720 31.106 31.823 0.004 0.000 1.817 89 V HN 0.750 nan 8.190 nan 0.000 0.473 90 V N 7.873 127.791 119.914 0.006 0.000 2.149 90 V HA 0.199 4.319 4.120 0.000 0.000 0.245 90 V C 0.956 177.055 176.094 0.008 0.000 1.349 90 V CA 0.252 62.556 62.300 0.006 0.000 1.289 90 V CB 0.283 32.110 31.823 0.008 0.000 1.401 90 V HN 0.928 nan 8.190 nan 0.000 0.501 91 D N 1.901 122.305 120.400 0.006 0.000 2.364 91 D HA 0.022 4.662 4.640 0.000 0.000 0.236 91 D C 1.532 177.837 176.300 0.009 0.000 1.221 91 D CA -0.025 53.979 54.000 0.007 0.000 0.891 91 D CB 1.087 41.889 40.800 0.004 0.000 1.190 91 D HN 0.343 nan 8.370 nan 0.000 0.449 92 L N 0.795 122.024 121.223 0.012 0.000 2.089 92 L HA -0.233 4.107 4.340 0.000 0.000 0.213 92 L C 1.653 178.523 176.870 0.001 0.000 1.079 92 L CA 1.239 56.088 54.840 0.014 0.000 0.758 92 L CB -0.928 41.141 42.059 0.016 0.000 0.891 92 L HN 0.355 nan 8.230 nan 0.000 0.433 93 N N -0.990 117.707 118.700 -0.005 0.000 1.746 93 N HA 0.069 4.809 4.740 0.000 0.000 0.227 93 N C 1.029 176.536 175.510 -0.006 0.000 1.154 93 N CA 0.637 53.680 53.050 -0.011 0.000 1.033 93 N CB -0.481 37.997 38.487 -0.015 0.000 1.387 93 N HN 0.125 nan 8.380 nan 0.000 0.443 94 T N 1.147 115.697 114.554 -0.006 0.000 12.763 94 T HA -0.237 4.112 4.350 0.000 0.000 0.419 94 T C 1.606 176.303 174.700 -0.005 0.000 1.443 94 T CA 2.566 64.663 62.100 -0.004 0.000 2.376 94 T CB -1.600 67.268 68.868 -0.001 0.000 2.832 94 T HN 0.395 nan 8.240 nan 0.000 0.739 95 L N 1.529 122.750 121.223 -0.004 0.000 2.129 95 L HA -0.097 4.243 4.340 0.000 0.000 0.212 95 L C 2.466 179.331 176.870 -0.007 0.000 1.087 95 L CA 2.063 56.901 54.840 -0.004 0.000 0.757 95 L CB -0.622 41.435 42.059 -0.002 0.000 0.896 95 L HN 0.337 nan 8.230 nan 0.000 0.434 96 K N 0.503 120.896 120.400 -0.011 0.000 2.002 96 K HA -0.076 4.244 4.320 0.000 0.000 0.209 96 K C 2.057 178.650 176.600 -0.012 0.000 1.048 96 K CA 1.483 57.761 56.287 -0.014 0.000 0.930 96 K CB -0.383 32.105 32.500 -0.020 0.000 0.714 96 K HN 0.342 nan 8.250 nan 0.000 0.438 97 A N 0.419 123.233 122.820 -0.010 0.000 2.255 97 A HA 0.127 4.447 4.320 0.000 0.000 0.206 97 A C 1.406 178.986 177.584 -0.006 0.000 1.193 97 A CA 1.031 53.063 52.037 -0.008 0.000 0.794 97 A CB -0.189 18.806 19.000 -0.007 0.000 0.794 97 A HN 0.309 nan 8.150 nan 0.000 0.481 98 A N -0.024 122.792 122.820 -0.006 0.000 2.606 98 A HA 0.422 4.742 4.320 0.000 0.000 0.290 98 A C 0.210 177.791 177.584 -0.005 0.000 1.174 98 A CA -0.196 51.838 52.037 -0.004 0.000 0.958 98 A CB -0.703 18.295 19.000 -0.003 0.000 1.194 98 A HN 0.566 nan 8.150 nan 0.000 0.526 99 N N -0.072 118.625 118.700 -0.006 0.000 2.601 99 N HA -0.198 4.542 4.740 0.000 0.000 0.298 99 N C -0.243 175.263 175.510 -0.005 0.000 1.227 99 N CA 1.145 54.191 53.050 -0.006 0.000 0.732 99 N CB -0.978 37.506 38.487 -0.006 0.000 0.964 99 N HN 0.710 nan 8.380 nan 0.000 0.549 100 I N -0.578 119.989 120.570 -0.006 0.000 2.926 100 I HA 0.059 4.229 4.170 0.000 0.000 0.344 100 I C -0.705 175.409 176.117 -0.005 0.000 1.090 100 I CA -0.053 61.244 61.300 -0.004 0.000 0.819 100 I CB -0.026 37.973 38.000 -0.002 0.000 3.128 100 I HN 0.370 nan 8.210 nan 0.000 0.879 101 I N 0.599 121.164 120.570 -0.009 0.000 3.486 101 I HA 0.519 4.689 4.170 0.000 0.000 0.263 101 I C 0.760 176.866 176.117 -0.017 0.000 1.088 101 I CA 1.077 62.370 61.300 -0.011 0.000 1.548 101 I CB 0.566 38.558 38.000 -0.013 0.000 1.776 101 I HN 0.148 nan 8.210 nan 0.000 0.397 102 G N 1.789 110.576 108.800 -0.022 0.000 3.160 102 G HA2 0.009 3.969 3.960 0.000 0.000 0.573 102 G HA3 0.009 3.969 3.960 0.000 0.000 0.573 102 G C 0.107 174.986 174.900 -0.036 0.000 1.286 102 G CA -0.439 44.645 45.100 -0.026 0.000 1.151 102 G HN 0.071 nan 8.290 nan 0.000 0.555 103 I N 1.021 121.572 120.570 -0.032 0.000 2.367 103 I HA -0.284 3.886 4.170 0.000 0.000 0.256 103 I C 2.700 178.787 176.117 -0.050 0.000 1.132 103 I CA 1.773 63.051 61.300 -0.037 0.000 1.397 103 I CB -0.065 37.917 38.000 -0.029 0.000 1.074 103 I HN 0.554 nan 8.210 nan 0.000 0.435 104 Q N 0.022 119.791 119.800 -0.051 0.000 2.187 104 Q HA 0.080 4.420 4.340 0.000 0.000 0.199 104 Q C 1.143 177.086 176.000 -0.096 0.000 0.957 104 Q CA 0.467 56.232 55.803 -0.064 0.000 0.857 104 Q CB -0.104 28.605 28.738 -0.049 0.000 0.929 104 Q HN 0.388 nan 8.270 nan 0.000 0.453 105 I N 1.245 121.761 120.570 -0.091 0.000 3.141 105 I HA -0.165 4.005 4.170 0.000 0.000 0.295 105 I C 1.282 177.269 176.117 -0.216 0.000 1.252 105 I CA 1.087 62.312 61.300 -0.125 0.000 1.406 105 I CB -0.031 37.922 38.000 -0.078 0.000 1.333 105 I HN 0.259 nan 8.210 nan 0.000 0.594 106 E N 1.248 121.224 120.200 -0.372 0.000 2.608 106 E HA 0.187 4.537 4.350 0.000 0.000 0.204 106 E C -0.988 175.187 176.600 -0.709 0.000 0.884 106 E CA 0.150 56.154 56.400 -0.660 0.000 1.533 106 E CB 0.854 29.900 29.700 -1.090 0.000 1.559 106 E HN 0.430 nan 8.360 nan 0.000 0.864 107 F N 0.628 120.578 119.950 -0.001 0.000 2.565 107 F HA 0.749 5.276 4.527 0.000 0.000 0.313 107 F C -0.162 175.637 175.800 -0.001 0.000 1.091 107 F CA -1.231 56.769 58.000 0.000 0.000 0.915 107 F CB 2.022 41.023 39.000 0.001 0.000 1.208 107 F HN -0.159 nan 8.300 nan 0.000 0.453 108 A N 2.041 124.971 122.820 0.183 0.000 2.612 108 A HA 0.811 5.131 4.320 0.000 0.000 0.293 108 A C -1.584 176.045 177.584 0.074 0.000 1.075 108 A CA -1.015 51.081 52.037 0.098 0.000 0.680 108 A CB 2.046 21.080 19.000 0.056 0.000 1.279 108 A HN 0.539 nan 8.150 nan 0.000 0.411 109 K N 1.361 121.791 120.400 0.050 0.000 2.270 109 K HA 0.448 4.768 4.320 0.000 0.000 0.255 109 K C 0.819 177.434 176.600 0.025 0.000 0.936 109 K CA -0.664 55.644 56.287 0.035 0.000 0.809 109 K CB 2.015 34.531 32.500 0.027 0.000 1.131 109 K HN 0.386 nan 8.250 nan 0.000 0.427 110 V N 2.205 122.132 119.914 0.021 0.000 2.220 110 V HA -0.227 3.893 4.120 0.000 0.000 0.246 110 V C 0.900 177.002 176.094 0.013 0.000 1.049 110 V CA 1.251 63.560 62.300 0.016 0.000 1.003 110 V CB -0.584 31.247 31.823 0.013 0.000 0.634 110 V HN 0.747 nan 8.190 nan 0.000 0.444 111 I N -0.971 119.605 120.570 0.011 0.000 9.040 111 I HA -0.189 3.981 4.170 0.000 0.000 0.126 111 I C -0.291 175.830 176.117 0.008 0.000 1.858 111 I CA 0.363 61.668 61.300 0.009 0.000 2.052 111 I CB -1.177 36.830 38.000 0.010 0.000 3.929 111 I HN 0.439 nan 8.210 nan 0.000 0.174 112 L N 3.029 124.255 121.223 0.006 0.000 2.375 112 L HA 0.776 5.116 4.340 0.000 0.000 0.271 112 L C 0.850 177.723 176.870 0.005 0.000 1.107 112 L CA 0.110 54.953 54.840 0.005 0.000 0.806 112 L CB 1.597 43.658 42.059 0.004 0.000 1.146 112 L HN 0.832 nan 8.230 nan 0.000 0.447 113 A N 1.881 124.704 122.820 0.004 0.000 2.242 113 A HA 0.554 4.874 4.320 0.000 0.000 0.205 113 A C 1.259 178.845 177.584 0.003 0.000 1.353 113 A CA 0.420 52.459 52.037 0.004 0.000 1.005 113 A CB 0.491 19.493 19.000 0.004 0.000 1.127 113 A HN 1.522 nan 8.150 nan 0.000 0.498 114 G N -0.407 108.395 108.800 0.003 0.000 2.164 114 G HA2 0.025 3.985 3.960 0.000 0.000 0.154 114 G HA3 0.025 3.985 3.960 0.000 0.000 0.154 114 G C -0.420 174.481 174.900 0.003 0.000 1.014 114 G CA 0.168 45.269 45.100 0.003 0.000 0.683 114 G HN 0.540 nan 8.290 nan 0.000 0.500 115 E N -1.561 118.641 120.200 0.003 0.000 2.445 115 E HA 0.883 5.233 4.350 0.000 0.000 0.273 115 E C 0.367 176.969 176.600 0.003 0.000 0.961 115 E CA -0.239 56.162 56.400 0.003 0.000 0.807 115 E CB 2.481 32.182 29.700 0.002 0.000 1.362 115 E HN 0.958 nan 8.360 nan 0.000 0.453 116 V N -1.383 118.532 119.914 0.003 0.000 6.059 116 V HA -0.049 4.071 4.120 0.000 0.000 0.094 116 V C 0.335 176.430 176.094 0.002 0.000 1.070 116 V CA 1.397 63.699 62.300 0.003 0.000 0.726 116 V CB -0.116 31.708 31.823 0.003 0.000 0.970 116 V HN 0.806 nan 8.190 nan 0.000 0.711 117 T N 1.031 115.586 114.554 0.002 0.000 13.483 117 T HA -0.367 3.983 4.350 0.000 0.000 0.419 117 T C 0.872 175.573 174.700 0.002 0.000 1.441 117 T CA 2.908 65.009 62.100 0.002 0.000 2.353 117 T CB -2.076 66.793 68.868 0.002 0.000 2.796 117 T HN 1.769 nan 8.240 nan 0.000 0.552 118 T N 5.814 120.369 114.554 0.002 0.000 2.817 118 T HA 0.384 4.734 4.350 0.000 0.000 0.295 118 T C -2.748 171.954 174.700 0.002 0.000 0.958 118 T CA -1.295 60.806 62.100 0.002 0.000 1.157 118 T CB 0.383 69.252 68.868 0.002 0.000 0.898 118 T HN 0.183 nan 8.240 nan 0.000 0.536 119 P HA 0.252 nan 4.420 nan 0.000 0.266 119 P C -0.975 176.327 177.300 0.003 0.000 1.215 119 P CA -0.209 62.893 63.100 0.003 0.000 0.763 119 P CB 0.594 32.295 31.700 0.002 0.000 0.806 120 V N 2.460 122.376 119.914 0.003 0.000 3.074 120 V HA 0.628 4.748 4.120 0.000 0.000 0.314 120 V C 0.294 176.391 176.094 0.004 0.000 1.117 120 V CA -0.669 61.633 62.300 0.004 0.000 1.014 120 V CB 2.367 34.193 31.823 0.004 0.000 1.057 120 V HN 0.551 nan 8.190 nan 0.000 0.438 121 T N -0.999 113.558 114.554 0.005 0.000 3.401 121 T HA 0.438 4.787 4.350 0.000 0.000 0.341 121 T C -0.308 174.396 174.700 0.007 0.000 1.674 121 T CA -0.469 61.635 62.100 0.006 0.000 1.600 121 T CB 0.114 68.985 68.868 0.005 0.000 0.974 121 T HN 0.896 nan 8.240 nan 0.000 0.672 122 V N 0.674 120.593 119.914 0.008 0.000 2.975 122 V HA 0.332 4.452 4.120 0.000 0.000 0.300 122 V C 0.203 176.304 176.094 0.011 0.000 1.186 122 V CA -0.344 61.962 62.300 0.010 0.000 1.311 122 V CB -0.191 31.639 31.823 0.011 0.000 0.917 122 V HN 0.721 nan 8.190 nan 0.000 0.512 123 R N 2.470 122.978 120.500 0.013 0.000 2.673 123 R HA 0.563 4.903 4.340 0.000 0.000 0.281 123 R C 0.622 176.934 176.300 0.019 0.000 0.991 123 R CA -0.214 55.895 56.100 0.014 0.000 0.896 123 R CB 1.681 31.988 30.300 0.011 0.000 1.201 123 R HN 1.655 nan 8.270 nan 0.000 0.457 124 G N 2.111 110.925 108.800 0.023 0.000 2.372 124 G HA2 -0.259 3.701 3.960 0.000 0.000 0.297 124 G HA3 -0.259 3.701 3.960 0.000 0.000 0.297 124 G C -0.344 174.582 174.900 0.043 0.000 1.005 124 G CA 0.572 45.692 45.100 0.033 0.000 1.173 124 G HN 0.411 nan 8.290 nan 0.000 0.511 125 L N -2.377 118.870 121.223 0.040 0.000 2.933 125 L HA 0.673 5.013 4.340 0.000 0.000 0.271 125 L C 0.378 177.269 176.870 0.036 0.000 1.071 125 L CA -1.456 53.412 54.840 0.047 0.000 0.938 125 L CB 1.452 43.534 42.059 0.039 0.000 1.534 125 L HN 0.260 nan 8.230 nan 0.000 0.396 126 R N -0.528 119.995 120.500 0.037 0.000 2.843 126 R HA 0.896 5.236 4.340 0.000 0.000 0.232 126 R C -1.385 174.927 176.300 0.019 0.000 1.305 126 R CA -0.641 55.473 56.100 0.023 0.000 1.096 126 R CB 1.969 32.280 30.300 0.019 0.000 1.455 126 R HN 0.328 nan 8.270 nan 0.000 0.520 127 V N -0.681 119.241 119.914 0.013 0.000 3.216 127 V HA 0.275 4.395 4.120 0.000 0.000 0.273 127 V C -1.334 174.764 176.094 0.007 0.000 1.664 127 V CA -0.612 61.694 62.300 0.011 0.000 1.021 127 V CB 2.143 33.972 31.823 0.010 0.000 1.250 127 V HN 0.959 nan 8.190 nan 0.000 0.463 128 T N 1.591 116.149 114.554 0.007 0.000 2.899 128 T HA 0.326 4.676 4.350 0.000 0.000 0.295 128 T C 1.024 175.726 174.700 0.004 0.000 1.033 128 T CA 0.102 62.205 62.100 0.005 0.000 1.084 128 T CB 1.053 69.924 68.868 0.005 0.000 0.979 128 T HN 1.116 nan 8.240 nan 0.000 0.532 129 K N 0.686 121.087 120.400 0.002 0.000 2.439 129 K HA 0.064 4.384 4.320 0.000 0.000 0.197 129 K C 1.987 178.588 176.600 0.002 0.000 1.041 129 K CA 0.944 57.232 56.287 0.002 0.000 0.970 129 K CB -0.477 32.023 32.500 0.001 0.000 0.773 129 K HN 0.675 nan 8.250 nan 0.000 0.479 130 G N 0.858 109.660 108.800 0.002 0.000 2.426 130 G HA2 -0.034 3.926 3.960 0.000 0.000 0.214 130 G HA3 -0.034 3.926 3.960 0.000 0.000 0.214 130 G C 1.579 176.481 174.900 0.003 0.000 1.156 130 G CA 0.421 45.523 45.100 0.002 0.000 0.802 130 G HN 0.397 nan 8.290 nan 0.000 0.534 131 A N 1.563 124.385 122.820 0.004 0.000 1.903 131 A HA 0.094 4.414 4.320 0.000 0.000 0.213 131 A C 2.253 179.839 177.584 0.004 0.000 1.185 131 A CA 1.277 53.317 52.037 0.005 0.000 0.628 131 A CB -0.341 18.663 19.000 0.006 0.000 0.830 131 A HN 0.394 nan 8.150 nan 0.000 0.446 132 R N -0.276 120.227 120.500 0.004 0.000 2.377 132 R HA 0.166 4.506 4.340 0.000 0.000 0.207 132 R C 1.300 177.602 176.300 0.003 0.000 1.075 132 R CA 1.070 57.173 56.100 0.004 0.000 1.035 132 R CB -0.306 29.997 30.300 0.004 0.000 0.857 132 R HN 0.354 nan 8.270 nan 0.000 0.475 133 A N 1.066 123.888 122.820 0.003 0.000 2.010 133 A HA 0.390 4.710 4.320 0.000 0.000 0.210 133 A C 2.273 179.859 177.584 0.003 0.000 1.479 133 A CA 0.390 52.429 52.037 0.003 0.000 0.748 133 A CB -0.590 18.412 19.000 0.002 0.000 1.125 133 A HN 0.345 nan 8.150 nan 0.000 0.522 134 A N -0.090 122.731 122.820 0.003 0.000 2.076 134 A HA -0.077 4.243 4.320 0.000 0.000 0.220 134 A C 2.041 179.627 177.584 0.003 0.000 1.160 134 A CA 1.506 53.544 52.037 0.003 0.000 0.653 134 A CB -0.627 18.375 19.000 0.003 0.000 0.801 134 A HN 0.610 nan 8.150 nan 0.000 0.455 135 I N -0.660 119.912 120.570 0.004 0.000 2.286 135 I HA -0.173 3.997 4.170 0.000 0.000 0.245 135 I C 2.129 178.248 176.117 0.003 0.000 1.104 135 I CA 1.433 62.735 61.300 0.004 0.000 1.397 135 I CB -0.135 37.868 38.000 0.005 0.000 1.072 135 I HN 0.401 nan 8.210 nan 0.000 0.417 136 E N 0.890 121.092 120.200 0.003 0.000 2.285 136 E HA -0.085 4.265 4.350 0.000 0.000 0.194 136 E C 2.047 178.649 176.600 0.003 0.000 0.997 136 E CA 0.774 57.176 56.400 0.003 0.000 0.845 136 E CB -0.065 29.636 29.700 0.003 0.000 0.782 136 E HN 0.563 nan 8.360 nan 0.000 0.491 137 A N 1.354 124.175 122.820 0.002 0.000 2.178 137 A HA 0.024 4.344 4.320 0.000 0.000 0.218 137 A C 1.531 179.116 177.584 0.002 0.000 1.157 137 A CA 1.270 53.308 52.037 0.002 0.000 0.689 137 A CB -0.036 18.966 19.000 0.002 0.000 0.787 137 A HN 0.166 nan 8.150 nan 0.000 0.465 138 A N -1.362 121.459 122.820 0.002 0.000 3.317 138 A HA 0.520 4.840 4.320 0.000 0.000 0.307 138 A C 0.950 178.535 177.584 0.002 0.000 1.003 138 A CA 0.323 52.361 52.037 0.002 0.000 0.882 138 A CB -0.825 18.176 19.000 0.002 0.000 1.136 138 A HN 1.783 nan 8.150 nan 0.000 0.488 139 G N 0.637 109.438 108.800 0.002 0.000 2.366 139 G HA2 0.047 4.007 3.960 0.000 0.000 0.299 139 G HA3 0.047 4.007 3.960 0.000 0.000 0.299 139 G C 0.683 175.585 174.900 0.003 0.000 1.020 139 G CA 0.647 45.748 45.100 0.002 0.000 1.026 139 G HN 1.590 nan 8.290 nan 0.000 0.512 140 G N -0.931 107.871 108.800 0.003 0.000 2.562 140 G HA2 0.609 4.569 3.960 0.000 0.000 0.275 140 G HA3 0.609 4.569 3.960 0.000 0.000 0.275 140 G C -0.162 174.740 174.900 0.004 0.000 1.196 140 G CA -0.021 45.081 45.100 0.004 0.000 0.908 140 G HN 0.546 nan 8.290 nan 0.000 0.524 141 K N -0.000 120.402 120.400 0.005 0.000 2.570 141 K HA 0.279 4.599 4.320 0.000 0.000 0.256 141 K C -1.837 174.766 176.600 0.006 0.000 0.939 141 K CA -0.627 55.663 56.287 0.005 0.000 0.833 141 K CB 1.829 34.331 32.500 0.005 0.000 1.318 141 K HN 0.274 nan 8.250 nan 0.000 0.433 142 I N 4.960 125.534 120.570 0.006 0.000 2.359 142 I HA 0.173 4.343 4.170 0.000 0.000 0.294 142 I C 1.604 177.726 176.117 0.008 0.000 0.987 142 I CA -0.380 60.925 61.300 0.007 0.000 1.225 142 I CB 1.583 39.587 38.000 0.007 0.000 1.366 142 I HN 0.629 nan 8.210 nan 0.000 0.466 143 E N 4.507 124.713 120.200 0.010 0.000 1.999 143 E HA 0.020 4.370 4.350 0.000 0.000 0.198 143 E C 0.214 176.821 176.600 0.011 0.000 0.960 143 E CA 0.247 56.653 56.400 0.011 0.000 0.870 143 E CB -0.293 29.416 29.700 0.015 0.000 0.827 143 E HN 0.523 nan 8.360 nan 0.000 0.511 144 E N 0.000 120.208 120.200 0.014 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.408 56.400 0.013 0.000 0.976 144 E CB 0.000 29.705 29.700 0.008 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440