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 1vt2_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 -0.835 120.388 121.223 -0.000 0.000 2.049 3 L HA 0.277 4.617 4.340 -0.000 0.000 0.203 3 L C 1.390 178.260 176.870 -0.000 0.000 1.074 3 L CA 1.766 56.606 54.840 -0.000 0.000 0.749 3 L CB -0.988 41.071 42.059 -0.000 0.000 0.907 3 L HN 0.400 nan 8.230 nan 0.000 0.439 4 N N -0.015 118.685 118.700 -0.000 0.000 1.300 4 N HA -0.358 4.382 4.740 -0.000 0.000 0.110 4 N C 0.300 175.810 175.510 -0.000 0.000 0.359 4 N CA 3.304 56.354 53.050 -0.000 0.000 0.807 4 N CB -0.895 37.592 38.487 -0.000 0.000 0.661 4 N HN 0.759 nan 8.380 nan 0.000 1.393 5 T N 0.274 114.828 114.554 -0.000 0.000 4.750 5 T HA 0.293 4.643 4.350 -0.000 0.000 0.216 5 T C -0.039 174.661 174.700 -0.000 0.000 0.791 5 T CA 0.273 62.373 62.100 -0.000 0.000 1.057 5 T CB -0.685 68.183 68.868 -0.000 0.000 1.433 5 T HN 0.183 nan 8.240 nan 0.000 1.019 6 L N 2.464 123.687 121.223 -0.000 0.000 2.404 6 L HA 0.560 4.900 4.340 -0.000 0.000 0.272 6 L C -0.454 176.416 176.870 -0.000 0.000 0.980 6 L CA -0.490 54.350 54.840 -0.000 0.000 0.836 6 L CB 1.873 43.931 42.059 -0.000 0.000 1.238 6 L HN 0.683 nan 8.230 nan 0.000 0.408 7 S N 4.221 119.920 115.700 -0.000 0.000 2.564 7 S HA 0.834 5.303 4.470 -0.000 0.000 0.274 7 S C -2.618 171.982 174.600 -0.000 0.000 1.124 7 S CA -0.931 57.269 58.200 -0.000 0.000 0.869 7 S CB 1.799 64.999 63.200 -0.000 0.000 1.105 7 S HN 0.499 nan 8.310 nan 0.000 0.472 8 P HA 0.601 nan 4.420 nan 0.000 0.279 8 P C -0.143 177.157 177.300 -0.000 0.000 1.276 8 P CA -0.561 62.538 63.100 -0.000 0.000 0.801 8 P CB 0.340 32.039 31.700 -0.000 0.000 1.127 9 A N 0.283 123.103 122.820 -0.000 0.000 2.547 9 A HA -0.022 4.298 4.320 -0.000 0.000 0.233 9 A C 0.509 178.093 177.584 -0.000 0.000 1.067 9 A CA -0.081 51.956 52.037 -0.000 0.000 0.763 9 A CB -0.528 18.472 19.000 -0.000 0.000 1.007 9 A HN 0.663 nan 8.150 nan 0.000 0.506 10 E N 0.849 121.048 120.200 -0.000 0.000 2.220 10 E HA 0.357 4.707 4.350 -0.000 0.000 0.272 10 E C 1.096 177.696 176.600 -0.000 0.000 1.099 10 E CA 0.774 57.174 56.400 -0.000 0.000 0.907 10 E CB -0.232 29.468 29.700 0.000 0.000 1.022 10 E HN 1.425 nan 8.360 nan 0.000 0.428 11 G N 3.550 112.350 108.800 -0.000 0.000 2.176 11 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.252 11 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.252 11 G C 0.744 175.644 174.900 -0.000 0.000 1.024 11 G CA 0.734 45.834 45.100 -0.000 0.000 0.755 11 G HN 0.677 nan 8.290 nan 0.000 0.507 12 S N -1.719 113.981 115.700 -0.000 0.000 2.496 12 S HA 0.297 4.767 4.470 -0.000 0.000 0.224 12 S C 1.049 175.649 174.600 -0.000 0.000 0.996 12 S CA 0.843 59.043 58.200 -0.000 0.000 0.927 12 S CB 0.576 63.776 63.200 -0.000 0.000 0.774 12 S HN 0.387 nan 8.310 nan 0.000 0.524 13 K N 0.888 121.288 120.400 -0.000 0.000 2.238 13 K HA 0.561 4.881 4.320 -0.000 0.000 0.239 13 K C -0.098 176.502 176.600 -0.000 0.000 0.987 13 K CA -0.656 55.630 56.287 -0.000 0.000 0.857 13 K CB 1.018 33.518 32.500 -0.000 0.000 1.154 13 K HN -0.085 nan 8.250 nan 0.000 0.439 14 K N 0.122 120.522 120.400 -0.001 0.000 2.684 14 K HA 0.284 4.604 4.320 -0.000 0.000 0.189 14 K C -0.595 176.005 176.600 -0.001 0.000 1.154 14 K CA -0.060 56.226 56.287 -0.001 0.000 1.109 14 K CB 0.719 33.219 32.500 -0.001 0.000 0.826 14 K HN 0.848 nan 8.250 nan 0.000 0.501 15 A N 0.260 123.080 122.820 -0.001 0.000 3.277 15 A HA -0.065 4.255 4.320 -0.000 0.000 0.654 15 A C 0.303 177.887 177.584 -0.001 0.000 0.495 15 A CA 0.521 52.558 52.037 -0.001 0.000 0.233 15 A CB -1.099 17.900 19.000 -0.001 0.000 3.774 15 A HN 0.383 nan 8.150 nan 0.000 0.535 16 G N 0.497 109.296 108.800 -0.001 0.000 2.335 16 G HA2 0.616 4.576 3.960 -0.000 0.000 0.316 16 G HA3 0.616 4.576 3.960 -0.000 0.000 0.316 16 G C 0.119 175.018 174.900 -0.002 0.000 1.129 16 G CA -0.057 45.042 45.100 -0.002 0.000 0.899 16 G HN 1.409 nan 8.290 nan 0.000 0.448 17 K N 3.173 123.571 120.400 -0.003 0.000 2.473 17 K HA 0.036 4.356 4.320 -0.000 0.000 0.277 17 K C 0.664 177.262 176.600 -0.004 0.000 1.052 17 K CA -0.118 56.167 56.287 -0.003 0.000 1.114 17 K CB 1.049 33.547 32.500 -0.004 0.000 0.869 17 K HN 0.365 nan 8.250 nan 0.000 0.481 18 R N 1.945 122.442 120.500 -0.004 0.000 2.065 18 R HA 0.011 4.351 4.340 -0.000 0.000 0.224 18 R C 0.492 176.789 176.300 -0.005 0.000 1.161 18 R CA 0.519 56.617 56.100 -0.004 0.000 0.923 18 R CB -1.102 29.196 30.300 -0.003 0.000 0.822 18 R HN 0.826 nan 8.270 nan 0.000 0.437 19 L N -0.758 120.462 121.223 -0.006 0.000 2.492 19 L HA -0.143 4.197 4.340 -0.000 0.000 0.539 19 L C -0.224 176.640 176.870 -0.009 0.000 1.002 19 L CA 0.867 55.702 54.840 -0.008 0.000 1.255 19 L CB -0.588 41.466 42.059 -0.009 0.000 1.655 19 L HN 0.725 nan 8.230 nan 0.000 0.843 20 G N 3.986 112.779 108.800 -0.011 0.000 2.545 20 G HA2 0.086 4.046 3.960 -0.000 0.000 0.279 20 G HA3 0.086 4.046 3.960 -0.000 0.000 0.279 20 G C -0.216 174.680 174.900 -0.007 0.000 1.131 20 G CA 0.421 45.514 45.100 -0.011 0.000 1.100 20 G HN 1.939 nan 8.290 nan 0.000 0.525 21 R N -0.558 119.939 120.500 -0.005 0.000 3.971 21 R HA 0.593 4.933 4.340 -0.000 0.000 0.243 21 R C 0.405 176.704 176.300 -0.002 0.000 1.054 21 R CA -0.053 56.045 56.100 -0.003 0.000 1.243 21 R CB 0.598 30.896 30.300 -0.002 0.000 1.244 21 R HN 2.129 nan 8.270 nan 0.000 0.547 22 G N 1.747 110.546 108.800 -0.000 0.000 2.781 22 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.683 22 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.683 22 G C -0.156 174.745 174.900 0.001 0.000 1.390 22 G CA -0.069 45.032 45.100 0.001 0.000 0.850 22 G HN 0.487 nan 8.290 nan 0.000 0.557 23 I N 0.983 121.554 120.570 0.002 0.000 3.039 23 I HA 0.253 4.423 4.170 -0.000 0.000 0.270 23 I C 2.864 178.983 176.117 0.003 0.000 1.150 23 I CA 1.837 63.139 61.300 0.003 0.000 1.448 23 I CB -0.527 37.476 38.000 0.005 0.000 1.197 23 I HN 0.819 nan 8.210 nan 0.000 0.450 24 G N 0.042 108.843 108.800 0.002 0.000 2.484 24 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 24 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 24 G C 1.694 176.594 174.900 0.001 0.000 1.130 24 G CA 0.925 46.026 45.100 0.002 0.000 0.784 24 G HN 0.466 nan 8.290 nan 0.000 0.543 25 S N -0.106 115.594 115.700 -0.000 0.000 2.493 25 S HA 0.160 4.630 4.470 -0.000 0.000 0.243 25 S C 2.148 176.747 174.600 -0.002 0.000 0.991 25 S CA 1.209 59.408 58.200 -0.001 0.000 0.957 25 S CB -0.514 62.685 63.200 -0.002 0.000 0.756 25 S HN 1.543 nan 8.310 nan 0.000 0.521 26 G N 0.626 109.425 108.800 -0.002 0.000 2.184 26 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 26 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 26 G C 0.508 175.405 174.900 -0.005 0.000 0.975 26 G CA 0.636 45.735 45.100 -0.002 0.000 0.642 26 G HN 0.641 nan 8.290 nan 0.000 0.536 27 L N -0.415 120.803 121.223 -0.008 0.000 3.406 27 L HA 0.382 4.722 4.340 -0.000 0.000 0.309 27 L C 1.865 178.725 176.870 -0.017 0.000 1.159 27 L CA 0.050 54.883 54.840 -0.013 0.000 1.122 27 L CB 0.018 42.070 42.059 -0.012 0.000 1.633 27 L HN 0.323 nan 8.230 nan 0.000 0.607 28 G N 0.869 109.662 108.800 -0.012 0.000 2.771 28 G HA2 0.022 3.982 3.960 -0.000 0.000 0.242 28 G HA3 0.022 3.982 3.960 -0.000 0.000 0.242 28 G C 0.166 175.056 174.900 -0.017 0.000 1.233 28 G CA 0.104 45.197 45.100 -0.012 0.000 0.858 28 G HN 0.297 nan 8.290 nan 0.000 0.591 29 K N -0.262 120.129 120.400 -0.015 0.000 5.728 29 K HA -0.216 4.104 4.320 -0.000 0.000 0.427 29 K C 0.017 176.588 176.600 -0.049 0.000 1.056 29 K CA 1.202 57.477 56.287 -0.019 0.000 1.274 29 K CB -1.855 30.642 32.500 -0.005 0.000 1.831 29 K HN 2.620 nan 8.250 nan 0.000 0.384 30 T N -0.865 113.658 114.554 -0.051 0.000 0.732 30 T HA -0.092 4.258 4.350 -0.000 0.000 0.754 30 T C 0.425 175.088 174.700 -0.062 0.000 0.989 30 T CA 0.509 62.564 62.100 -0.075 0.000 3.981 30 T CB -1.286 67.492 68.868 -0.151 0.000 2.250 30 T HN 1.278 nan 8.240 nan 0.000 0.392 31 G N 2.467 111.241 108.800 -0.044 0.000 2.843 31 G HA2 0.551 4.511 3.960 -0.000 0.000 0.275 31 G HA3 0.551 4.511 3.960 -0.000 0.000 0.275 31 G C 1.453 176.331 174.900 -0.036 0.000 0.709 31 G CA 0.222 45.302 45.100 -0.033 0.000 2.089 31 G HN 2.549 nan 8.290 nan 0.000 0.571 32 G N 1.152 109.925 108.800 -0.045 0.000 2.356 32 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.296 32 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.296 32 G C 0.989 175.861 174.900 -0.047 0.000 1.022 32 G CA 0.380 45.455 45.100 -0.042 0.000 0.961 32 G HN 0.691 nan 8.290 nan 0.000 0.510 33 R N -0.577 119.880 120.500 -0.072 0.000 2.446 33 R HA 0.389 4.729 4.340 -0.000 0.000 0.254 33 R C 1.820 178.063 176.300 -0.096 0.000 0.918 33 R CA 0.456 56.516 56.100 -0.066 0.000 1.069 33 R CB 0.471 30.736 30.300 -0.057 0.000 1.194 33 R HN 1.295 nan 8.270 nan 0.000 0.534 34 G N 1.360 110.057 108.800 -0.172 0.000 2.575 34 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 34 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 34 G C -0.696 173.941 174.900 -0.439 0.000 1.264 34 G CA 0.096 45.033 45.100 -0.271 0.000 0.935 34 G HN 0.481 nan 8.290 nan 0.000 0.568 35 H N 0.165 119.238 119.070 0.005 0.000 2.710 35 H HA 0.746 5.302 4.556 -0.000 0.000 0.361 35 H C 0.779 176.111 175.328 0.006 0.000 1.175 35 H CA -0.153 55.899 56.048 0.005 0.000 1.206 35 H CB 1.319 31.084 29.762 0.005 0.000 1.750 35 H HN 0.983 nan 8.280 nan 0.000 0.553 36 K N -0.077 120.402 120.400 0.132 0.000 2.140 36 K HA -0.126 4.194 4.320 -0.000 0.000 0.322 36 K C 0.529 177.160 176.600 0.052 0.000 1.645 36 K CA 1.329 57.662 56.287 0.077 0.000 0.779 36 K CB -0.936 31.607 32.500 0.071 0.000 0.959 36 K HN 1.249 nan 8.250 nan 0.000 0.857 37 G N -0.195 108.631 108.800 0.043 0.000 2.846 37 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.660 37 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.660 37 G C 0.183 175.102 174.900 0.031 0.000 1.464 37 G CA 0.768 45.889 45.100 0.036 0.000 0.891 37 G HN 0.722 nan 8.290 nan 0.000 0.552 38 Q N -0.353 119.467 119.800 0.033 0.000 2.187 38 Q HA 0.056 4.396 4.340 -0.000 0.000 0.199 38 Q C 1.808 177.825 176.000 0.029 0.000 0.957 38 Q CA 1.213 57.036 55.803 0.033 0.000 0.857 38 Q CB -0.153 28.611 28.738 0.043 0.000 0.929 38 Q HN 0.545 nan 8.270 nan 0.000 0.453 39 K N 0.990 121.407 120.400 0.027 0.000 3.077 39 K HA 0.002 4.322 4.320 -0.000 0.000 0.269 39 K C 0.659 177.266 176.600 0.012 0.000 0.973 39 K CA 0.431 56.730 56.287 0.021 0.000 1.162 39 K CB 0.230 32.742 32.500 0.020 0.000 1.079 39 K HN 0.261 nan 8.250 nan 0.000 0.456 40 S N -0.681 115.026 115.700 0.011 0.000 3.669 40 S HA 0.151 4.621 4.470 -0.000 0.000 0.171 40 S C -0.231 174.372 174.600 0.005 0.000 0.855 40 S CA -0.674 57.527 58.200 0.003 0.000 1.037 40 S CB 0.307 63.508 63.200 0.002 0.000 1.477 40 S HN 0.182 nan 8.310 nan 0.000 0.854 41 R N 2.412 122.917 120.500 0.008 0.000 3.753 41 R HA -0.098 4.242 4.340 -0.000 0.000 0.108 41 R C 0.055 176.359 176.300 0.007 0.000 0.844 41 R CA 0.773 56.879 56.100 0.009 0.000 0.820 41 R CB -1.799 28.509 30.300 0.013 0.000 1.789 41 R HN 0.802 nan 8.270 nan 0.000 0.216 42 S N 2.018 117.721 115.700 0.005 0.000 2.998 42 S HA 0.130 4.600 4.470 -0.000 0.000 0.348 42 S C 1.077 175.680 174.600 0.004 0.000 1.210 42 S CA 1.018 59.220 58.200 0.003 0.000 1.118 42 S CB -0.127 63.075 63.200 0.003 0.000 0.832 42 S HN 1.299 nan 8.310 nan 0.000 0.516 43 G N 3.695 112.497 108.800 0.004 0.000 2.462 43 G HA2 0.073 4.033 3.960 -0.000 0.000 0.283 43 G HA3 0.073 4.033 3.960 -0.000 0.000 0.283 43 G C 0.164 175.069 174.900 0.008 0.000 1.043 43 G CA -0.137 44.966 45.100 0.005 0.000 1.300 43 G HN 1.529 nan 8.290 nan 0.000 0.518 44 G N -0.293 108.514 108.800 0.012 0.000 2.753 44 G HA2 1.004 4.964 3.960 -0.000 0.000 0.282 44 G HA3 1.004 4.964 3.960 -0.000 0.000 0.282 44 G C 0.079 174.993 174.900 0.024 0.000 1.512 44 G CA 0.456 45.566 45.100 0.017 0.000 1.076 44 G HN 2.028 nan 8.290 nan 0.000 0.545 45 G N -0.186 108.633 108.800 0.032 0.000 2.358 45 G HA2 0.572 4.532 3.960 -0.000 0.000 0.301 45 G HA3 0.572 4.532 3.960 -0.000 0.000 0.301 45 G C -0.348 174.589 174.900 0.061 0.000 1.539 45 G CA 0.188 45.316 45.100 0.047 0.000 0.893 45 G HN 1.709 nan 8.290 nan 0.000 0.636 46 V N -0.723 119.252 119.914 0.102 0.000 3.489 46 V HA 0.886 5.006 4.120 -0.000 0.000 0.297 46 V C 0.685 176.841 176.094 0.103 0.000 1.071 46 V CA -0.419 61.963 62.300 0.136 0.000 1.074 46 V CB 0.742 32.767 31.823 0.336 0.000 1.188 46 V HN 1.238 nan 8.190 nan 0.000 0.458 47 R N 0.846 121.406 120.500 0.100 0.000 2.528 47 R HA 0.497 4.837 4.340 -0.000 0.000 0.271 47 R C 0.075 176.442 176.300 0.111 0.000 1.056 47 R CA -0.804 55.341 56.100 0.076 0.000 1.117 47 R CB 0.073 30.397 30.300 0.040 0.000 1.085 47 R HN 0.859 nan 8.270 nan 0.000 0.530 48 R N 1.047 121.589 120.500 0.069 0.000 2.638 48 R HA 0.210 4.550 4.340 -0.000 0.000 0.351 48 R C 0.202 176.558 176.300 0.093 0.000 0.871 48 R CA 0.599 56.736 56.100 0.063 0.000 1.091 48 R CB -0.628 29.686 30.300 0.022 0.000 0.900 48 R HN 1.033 nan 8.270 nan 0.000 0.405 49 G N 2.409 111.299 108.800 0.149 0.000 2.205 49 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.180 49 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.180 49 G C -0.204 174.912 174.900 0.361 0.000 1.004 49 G CA -0.428 44.818 45.100 0.243 0.000 0.670 49 G HN 0.610 nan 8.290 nan 0.000 0.496 50 F N 1.688 121.703 119.950 0.108 0.000 2.379 50 F HA 0.613 5.140 4.527 -0.000 0.000 0.332 50 F C 1.006 176.834 175.800 0.046 0.000 1.096 50 F CA -0.432 57.612 58.000 0.073 0.000 1.105 50 F CB 0.942 39.972 39.000 0.050 0.000 1.189 50 F HN 0.066 nan 8.300 nan 0.000 0.515 51 E N 3.070 122.801 120.200 -0.781 0.000 2.758 51 E HA 0.226 4.576 4.350 -0.000 0.000 0.215 51 E C 0.729 176.884 176.600 -0.742 0.000 0.985 51 E CA 0.347 56.406 56.400 -0.568 0.000 1.102 51 E CB 1.182 30.735 29.700 -0.245 0.000 1.042 51 E HN 1.048 nan 8.360 nan 0.000 0.480 52 G N 0.490 108.417 108.800 -1.456 0.000 2.179 52 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 52 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 52 G C 0.879 175.581 174.900 -0.329 0.000 0.990 52 G CA -0.111 44.556 45.100 -0.723 0.000 0.646 52 G HN 0.710 nan 8.290 nan 0.000 0.517 53 G N -0.881 107.729 108.800 -0.316 0.000 2.352 53 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.204 53 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.204 53 G C 0.300 175.246 174.900 0.076 0.000 1.004 53 G CA 0.880 46.115 45.100 0.225 0.000 0.648 53 G HN 1.283 nan 8.290 nan 0.000 0.491 54 Q N 0.973 120.731 119.800 -0.069 0.000 2.262 54 Q HA 0.369 4.709 4.340 -0.000 0.000 0.298 54 Q C 0.870 176.839 176.000 -0.051 0.000 1.083 54 Q CA -0.245 55.520 55.803 -0.063 0.000 0.962 54 Q CB 0.220 28.899 28.738 -0.099 0.000 1.104 54 Q HN 0.447 nan 8.270 nan 0.000 0.376 55 M N 7.928 127.502 119.600 -0.043 0.000 2.603 55 M HA -0.028 4.452 4.480 -0.000 0.000 0.399 55 M C -2.267 173.949 176.300 -0.140 0.000 1.745 55 M CA -0.566 54.687 55.300 -0.079 0.000 1.055 55 M CB 0.232 32.789 32.600 -0.071 0.000 2.144 55 M HN 0.358 nan 8.290 nan 0.000 0.483 56 P HA -0.097 nan 4.420 nan 0.000 0.269 56 P C 0.706 177.841 177.300 -0.276 0.000 1.211 56 P CA -0.264 62.663 63.100 -0.288 0.000 0.781 56 P CB 0.407 31.731 31.700 -0.626 0.000 0.877 57 L N 2.830 123.998 121.223 -0.091 0.000 2.043 57 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 57 L C 2.271 179.142 176.870 0.002 0.000 1.075 57 L CA 1.978 56.812 54.840 -0.009 0.000 0.752 57 L CB -1.683 40.417 42.059 0.070 0.000 0.891 57 L HN 0.512 nan 8.230 nan 0.000 0.432 58 Y N -1.943 118.364 120.300 0.011 0.000 2.293 58 Y HA -0.062 4.488 4.550 0.000 0.000 0.291 58 Y C 2.425 178.324 175.900 -0.001 0.000 1.137 58 Y CA 0.948 59.049 58.100 0.001 0.000 1.202 58 Y CB -0.884 37.575 38.460 -0.001 0.000 0.990 58 Y HN 0.020 nan 8.280 nan 0.000 0.537 59 R N 0.683 120.923 120.500 -0.432 0.000 2.153 59 R HA 0.036 4.376 4.340 -0.000 0.000 0.218 59 R C 2.221 178.446 176.300 -0.125 0.000 1.072 59 R CA 0.849 56.798 56.100 -0.251 0.000 0.990 59 R CB -0.137 29.964 30.300 -0.332 0.000 0.889 59 R HN 0.469 nan 8.270 nan 0.000 0.452 60 R N 0.096 120.526 120.500 -0.116 0.000 2.066 60 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 60 R C 0.273 176.560 176.300 -0.021 0.000 1.131 60 R CA 0.792 56.858 56.100 -0.056 0.000 0.955 60 R CB -0.247 30.027 30.300 -0.042 0.000 0.851 60 R HN -0.037 nan 8.270 nan 0.000 0.432 61 L N 2.274 123.495 121.223 -0.003 0.000 2.334 61 L HA 0.294 4.634 4.340 -0.000 0.000 0.277 61 L C -1.854 175.026 176.870 0.016 0.000 1.075 61 L CA -2.256 52.598 54.840 0.022 0.000 0.804 61 L CB 0.879 42.965 42.059 0.046 0.000 1.174 61 L HN 0.008 nan 8.230 nan 0.000 0.438 62 P HA 0.298 nan 4.420 nan 0.000 0.279 62 P C -1.637 175.641 177.300 -0.038 0.000 1.276 62 P CA -0.752 62.351 63.100 0.005 0.000 0.801 62 P CB 0.653 32.370 31.700 0.029 0.000 1.127 63 K N 0.204 120.559 120.400 -0.076 0.000 2.358 63 K HA 0.395 4.715 4.320 -0.000 0.000 0.260 63 K C 0.102 176.610 176.600 -0.153 0.000 0.956 63 K CA -0.612 55.536 56.287 -0.231 0.000 0.834 63 K CB 0.695 33.072 32.500 -0.205 0.000 1.102 63 K HN 0.287 nan 8.250 nan 0.000 0.431 64 F N 0.375 120.353 119.950 0.047 0.000 2.725 64 F HA 0.249 4.776 4.527 0.000 0.000 0.303 64 F C 0.808 176.655 175.800 0.078 0.000 1.167 64 F CA -1.091 56.939 58.000 0.050 0.000 1.403 64 F CB -0.886 38.143 39.000 0.047 0.000 1.077 64 F HN 0.698 nan 8.300 nan 0.000 0.537 65 G N 1.455 110.247 108.800 -0.013 0.000 2.391 65 G HA2 0.128 4.088 3.960 -0.000 0.000 0.231 65 G HA3 0.128 4.088 3.960 -0.000 0.000 0.231 65 G C -1.056 174.025 174.900 0.302 0.000 1.107 65 G CA 0.537 45.685 45.100 0.079 0.000 0.863 65 G HN 0.494 nan 8.290 nan 0.000 0.482 66 F N 0.360 120.361 119.950 0.086 0.000 2.919 66 F HA 0.510 5.037 4.527 -0.000 0.000 0.330 66 F C -0.425 175.414 175.800 0.066 0.000 1.136 66 F CA -0.349 57.694 58.000 0.071 0.000 0.901 66 F CB 0.932 39.981 39.000 0.081 0.000 1.321 66 F HN 1.026 nan 8.300 nan 0.000 0.449 67 T N 0.001 114.064 114.554 -0.819 0.000 2.912 67 T HA 0.546 4.896 4.350 -0.000 0.000 0.299 67 T C 0.262 174.431 174.700 -0.885 0.000 1.052 67 T CA 0.086 61.820 62.100 -0.609 0.000 0.996 67 T CB 1.696 70.397 68.868 -0.278 0.000 1.070 67 T HN 0.553 nan 8.240 nan 0.000 0.465 68 S N 1.754 117.181 115.700 -0.455 0.000 2.378 68 S HA -0.081 4.389 4.470 -0.000 0.000 0.221 68 S C 1.435 175.889 174.600 -0.242 0.000 1.037 68 S CA 1.045 59.058 58.200 -0.312 0.000 1.069 68 S CB -0.581 62.528 63.200 -0.150 0.000 1.006 68 S HN 0.884 nan 8.310 nan 0.000 0.423 69 R N 0.215 120.623 120.500 -0.154 0.000 3.728 69 R HA -0.107 4.233 4.340 -0.000 0.000 0.478 69 R C 0.189 176.474 176.300 -0.024 0.000 0.932 69 R CA 1.463 57.517 56.100 -0.077 0.000 1.317 69 R CB -1.527 28.733 30.300 -0.067 0.000 1.987 69 R HN 0.566 nan 8.270 nan 0.000 0.509 70 K N -1.102 119.281 120.400 -0.029 0.000 3.257 70 K HA 0.446 4.766 4.320 -0.000 0.000 0.196 70 K C 0.120 176.720 176.600 0.001 0.000 1.089 70 K CA 0.709 57.001 56.287 0.008 0.000 0.959 70 K CB 0.485 32.978 32.500 -0.011 0.000 0.719 70 K HN 0.158 nan 8.250 nan 0.000 0.446 71 A N -0.713 122.107 122.820 0.000 0.000 2.574 71 A HA 0.314 4.634 4.320 -0.000 0.000 0.170 71 A C 1.428 179.018 177.584 0.009 0.000 1.617 71 A CA 0.538 52.576 52.037 0.001 0.000 1.189 71 A CB 0.169 19.153 19.000 -0.026 0.000 1.496 71 A HN 0.249 nan 8.150 nan 0.000 0.505 72 A N 0.703 123.526 122.820 0.004 0.000 2.121 72 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 72 A C 1.717 179.314 177.584 0.021 0.000 1.154 72 A CA 1.571 53.611 52.037 0.005 0.000 0.679 72 A CB -0.749 18.249 19.000 -0.003 0.000 0.795 72 A HN 1.113 nan 8.150 nan 0.000 0.458 73 I N -5.691 114.906 120.570 0.044 0.000 4.288 73 I HA 0.210 4.380 4.170 -0.000 0.000 0.331 73 I C -0.142 176.035 176.117 0.100 0.000 1.322 73 I CA 0.003 61.339 61.300 0.060 0.000 1.149 73 I CB 0.253 38.295 38.000 0.070 0.000 1.112 73 I HN -0.110 nan 8.210 nan 0.000 0.403 74 T N 3.522 118.142 114.554 0.109 0.000 2.723 74 T HA 0.660 5.010 4.350 -0.000 0.000 0.297 74 T C 0.362 175.103 174.700 0.069 0.000 0.925 74 T CA -0.195 61.980 62.100 0.125 0.000 1.030 74 T CB 1.219 70.139 68.868 0.086 0.000 0.905 74 T HN 0.411 nan 8.240 nan 0.000 0.502 75 A N 3.594 126.454 122.820 0.067 0.000 2.242 75 A HA 0.740 5.060 4.320 -0.000 0.000 0.304 75 A C 0.101 177.707 177.584 0.037 0.000 1.100 75 A CA -0.857 51.204 52.037 0.040 0.000 0.860 75 A CB 0.603 19.622 19.000 0.031 0.000 1.168 75 A HN 0.865 nan 8.150 nan 0.000 0.503 76 E N 0.183 120.398 120.200 0.024 0.000 2.260 76 E HA 0.596 4.946 4.350 -0.000 0.000 0.266 76 E C -1.461 175.148 176.600 0.015 0.000 0.887 76 E CA -0.526 55.885 56.400 0.020 0.000 0.777 76 E CB 1.025 30.733 29.700 0.013 0.000 1.205 76 E HN 0.500 nan 8.360 nan 0.000 0.414 77 I N 2.218 122.798 120.570 0.016 0.000 2.793 77 I HA 0.540 4.710 4.170 -0.000 0.000 0.313 77 I C 0.459 176.582 176.117 0.010 0.000 0.998 77 I CA -1.118 60.190 61.300 0.012 0.000 1.140 77 I CB 1.412 39.420 38.000 0.014 0.000 1.327 77 I HN 0.450 nan 8.210 nan 0.000 0.491 78 R N 2.175 122.679 120.500 0.007 0.000 2.854 78 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 78 R C -0.100 176.203 176.300 0.005 0.000 0.994 78 R CA -0.966 55.138 56.100 0.006 0.000 0.945 78 R CB 1.756 32.059 30.300 0.005 0.000 1.194 78 R HN 0.531 nan 8.270 nan 0.000 0.476 79 L N 1.599 122.824 121.223 0.004 0.000 2.821 79 L HA -0.054 4.286 4.340 -0.000 0.000 0.254 79 L C 1.034 177.906 176.870 0.003 0.000 1.151 79 L CA 0.773 55.615 54.840 0.004 0.000 0.937 79 L CB -0.043 42.018 42.059 0.003 0.000 1.141 79 L HN 0.659 nan 8.230 nan 0.000 0.425 80 S N -4.122 111.580 115.700 0.003 0.000 2.593 80 S HA 0.155 4.625 4.470 -0.000 0.000 0.236 80 S C 0.497 175.099 174.600 0.003 0.000 0.991 80 S CA -0.592 57.609 58.200 0.002 0.000 0.963 80 S CB 0.276 63.477 63.200 0.002 0.000 0.865 80 S HN 0.251 nan 8.310 nan 0.000 0.488 81 D N 1.777 122.179 120.400 0.003 0.000 2.970 81 D HA 0.334 4.974 4.640 -0.000 0.000 0.236 81 D C 1.739 178.041 176.300 0.003 0.000 1.415 81 D CA 0.646 54.648 54.000 0.003 0.000 1.279 81 D CB -0.817 39.985 40.800 0.004 0.000 0.932 81 D HN 0.194 nan 8.370 nan 0.000 0.216 82 L N 1.118 122.344 121.223 0.004 0.000 3.162 82 L HA -0.395 3.945 4.340 -0.000 0.000 0.211 82 L C 2.200 179.071 176.870 0.003 0.000 3.810 82 L CA 3.025 57.867 54.840 0.004 0.000 0.609 82 L CB -2.286 39.776 42.059 0.004 0.000 2.910 82 L HN 0.216 nan 8.230 nan 0.000 0.389 83 A N -0.021 122.801 122.820 0.002 0.000 1.869 83 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 83 A C 1.580 179.165 177.584 0.001 0.000 1.203 83 A CA 2.051 54.089 52.037 0.002 0.000 0.638 83 A CB -0.658 18.343 19.000 0.002 0.000 0.831 83 A HN 0.541 nan 8.150 nan 0.000 0.450 84 K N -0.207 120.194 120.400 0.001 0.000 2.361 84 K HA 0.267 4.587 4.320 -0.000 0.000 0.283 84 K C -0.528 176.072 176.600 0.001 0.000 1.078 84 K CA 0.673 56.961 56.287 0.001 0.000 1.041 84 K CB 0.196 32.696 32.500 0.001 0.000 0.932 84 K HN 0.337 nan 8.250 nan 0.000 0.462 85 V N 4.623 124.537 119.914 0.000 0.000 5.949 85 V HA -0.037 4.083 4.120 -0.000 0.000 0.943 85 V C -0.240 175.853 176.094 -0.001 0.000 2.619 85 V CA 0.011 62.310 62.300 -0.000 0.000 4.852 85 V CB -0.485 31.338 31.823 0.000 0.000 0.290 85 V HN 1.065 nan 8.190 nan 0.000 0.671 86 E N 0.125 120.324 120.200 -0.001 0.000 4.908 86 E HA -0.271 4.079 4.350 -0.000 0.000 0.164 86 E C 1.137 177.737 176.600 -0.001 0.000 1.196 86 E CA 2.397 58.796 56.400 -0.001 0.000 2.347 86 E CB -1.465 28.234 29.700 -0.001 0.000 1.786 86 E HN 1.545 nan 8.360 nan 0.000 0.456 87 G N -0.416 108.383 108.800 -0.001 0.000 2.911 87 G HA2 0.055 4.015 3.960 -0.000 0.000 0.103 87 G HA3 0.055 4.015 3.960 -0.000 0.000 0.103 87 G C 0.426 175.326 174.900 -0.000 0.000 2.154 87 G CA 0.443 45.543 45.100 -0.000 0.000 1.076 87 G HN 0.807 nan 8.290 nan 0.000 0.296 88 G N 1.265 110.065 108.800 -0.001 0.000 2.230 88 G HA2 0.514 4.474 3.960 -0.000 0.000 0.282 88 G HA3 0.514 4.474 3.960 -0.000 0.000 0.282 88 G C 0.744 175.643 174.900 -0.001 0.000 0.999 88 G CA 1.663 46.762 45.100 -0.001 0.000 1.326 88 G HN 2.018 nan 8.290 nan 0.000 0.397 89 V N 1.772 121.686 119.914 -0.000 0.000 3.739 89 V HA -0.262 3.858 4.120 -0.000 0.000 0.533 89 V C 0.481 176.575 176.094 -0.000 0.000 0.682 89 V CA 1.131 63.431 62.300 0.000 0.000 2.094 89 V CB -0.017 31.806 31.823 -0.000 0.000 2.496 89 V HN 0.978 nan 8.190 nan 0.000 0.518 90 V N 6.610 126.524 119.914 0.001 0.000 2.180 90 V HA 0.300 4.420 4.120 -0.000 0.000 0.265 90 V C 0.597 176.692 176.094 0.000 0.000 1.214 90 V CA 0.429 62.730 62.300 0.001 0.000 1.130 90 V CB 0.486 32.311 31.823 0.003 0.000 1.266 90 V HN 0.930 nan 8.190 nan 0.000 0.473 91 D N 1.357 121.755 120.400 -0.002 0.000 2.341 91 D HA 0.020 4.660 4.640 -0.000 0.000 0.235 91 D C 1.487 177.783 176.300 -0.006 0.000 1.265 91 D CA 0.009 54.006 54.000 -0.005 0.000 0.888 91 D CB 1.147 41.943 40.800 -0.008 0.000 1.192 91 D HN 0.316 nan 8.370 nan 0.000 0.462 92 L N 0.928 122.144 121.223 -0.011 0.000 2.021 92 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 92 L C 1.753 178.611 176.870 -0.020 0.000 1.074 92 L CA 1.217 56.047 54.840 -0.016 0.000 0.760 92 L CB -1.112 40.928 42.059 -0.031 0.000 0.889 92 L HN 0.427 nan 8.230 nan 0.000 0.433 93 N N -1.325 117.361 118.700 -0.023 0.000 2.129 93 N HA 0.056 4.796 4.740 -0.000 0.000 0.245 93 N C 1.003 176.505 175.510 -0.013 0.000 1.262 93 N CA 0.718 53.755 53.050 -0.021 0.000 0.910 93 N CB -0.454 38.017 38.487 -0.027 0.000 1.215 93 N HN 0.094 nan 8.380 nan 0.000 0.366 94 T N 0.326 114.872 114.554 -0.013 0.000 12.532 94 T HA -0.230 4.120 4.350 -0.000 0.000 0.419 94 T C 1.402 176.098 174.700 -0.007 0.000 1.444 94 T CA 2.336 64.431 62.100 -0.009 0.000 2.384 94 T CB -1.674 67.189 68.868 -0.007 0.000 2.842 94 T HN 0.446 nan 8.240 nan 0.000 0.787 95 L N 1.223 122.442 121.223 -0.006 0.000 2.064 95 L HA -0.272 4.068 4.340 -0.000 0.000 0.216 95 L C 2.547 179.414 176.870 -0.005 0.000 1.077 95 L CA 2.409 57.246 54.840 -0.004 0.000 0.766 95 L CB -0.742 41.316 42.059 -0.002 0.000 0.890 95 L HN 0.446 nan 8.230 nan 0.000 0.435 96 K N 0.484 120.880 120.400 -0.008 0.000 1.971 96 K HA -0.199 4.121 4.320 -0.000 0.000 0.221 96 K C 2.190 178.786 176.600 -0.007 0.000 1.050 96 K CA 1.617 57.899 56.287 -0.009 0.000 0.967 96 K CB -0.547 31.945 32.500 -0.013 0.000 0.733 96 K HN 0.287 nan 8.250 nan 0.000 0.445 97 A N 1.057 123.872 122.820 -0.009 0.000 2.148 97 A HA -0.146 4.174 4.320 -0.000 0.000 0.222 97 A C 1.336 178.917 177.584 -0.006 0.000 1.161 97 A CA 1.791 53.824 52.037 -0.007 0.000 0.662 97 A CB -0.524 18.471 19.000 -0.008 0.000 0.799 97 A HN 0.399 nan 8.150 nan 0.000 0.466 98 A N 1.009 123.826 122.820 -0.005 0.000 2.937 98 A HA 0.470 4.790 4.320 -0.000 0.000 0.338 98 A C 0.131 177.714 177.584 -0.003 0.000 1.273 98 A CA -0.401 51.634 52.037 -0.003 0.000 0.937 98 A CB -0.893 18.105 19.000 -0.003 0.000 1.133 98 A HN 0.653 nan 8.150 nan 0.000 0.491 99 N N 0.648 119.346 118.700 -0.003 0.000 3.054 99 N HA -0.065 4.675 4.740 -0.000 0.000 0.305 99 N C -0.637 174.872 175.510 -0.001 0.000 1.084 99 N CA 1.351 54.400 53.050 -0.002 0.000 0.842 99 N CB -0.987 37.498 38.487 -0.002 0.000 0.953 99 N HN 0.777 nan 8.380 nan 0.000 0.625 100 I N 0.438 121.007 120.570 -0.001 0.000 2.639 100 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 100 I C -0.271 175.846 176.117 0.000 0.000 1.762 100 I CA -0.609 60.691 61.300 0.000 0.000 0.993 100 I CB 0.910 38.911 38.000 0.001 0.000 1.518 100 I HN 0.199 nan 8.210 nan 0.000 0.517 101 I N 4.057 124.628 120.570 0.002 0.000 4.758 101 I HA -0.004 4.166 4.170 -0.000 0.000 0.041 101 I C 0.630 176.748 176.117 0.002 0.000 0.631 101 I CA 1.642 62.944 61.300 0.003 0.000 0.671 101 I CB -2.123 35.879 38.000 0.003 0.000 0.641 101 I HN 1.917 nan 8.210 nan 0.000 0.155 102 G N 0.594 109.393 108.800 -0.001 0.000 3.187 102 G HA2 0.234 4.194 3.960 -0.000 0.000 0.682 102 G HA3 0.234 4.194 3.960 -0.000 0.000 0.682 102 G C 0.235 175.130 174.900 -0.007 0.000 1.266 102 G CA -0.227 44.871 45.100 -0.003 0.000 0.902 102 G HN 0.569 nan 8.290 nan 0.000 0.589 103 I N 1.113 121.677 120.570 -0.009 0.000 2.236 103 I HA -0.285 3.885 4.170 -0.000 0.000 0.249 103 I C 2.779 178.886 176.117 -0.017 0.000 1.102 103 I CA 2.181 63.473 61.300 -0.014 0.000 1.365 103 I CB -0.590 37.402 38.000 -0.013 0.000 1.051 103 I HN 0.610 nan 8.210 nan 0.000 0.420 104 Q N 1.166 120.960 119.800 -0.011 0.000 2.096 104 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 104 Q C 1.282 177.275 176.000 -0.012 0.000 0.982 104 Q CA 0.915 56.713 55.803 -0.009 0.000 0.850 104 Q CB -0.736 28.001 28.738 -0.002 0.000 0.901 104 Q HN 0.455 nan 8.270 nan 0.000 0.422 105 I N 1.665 122.230 120.570 -0.008 0.000 3.003 105 I HA -0.127 4.043 4.170 -0.000 0.000 0.294 105 I C 1.108 177.195 176.117 -0.050 0.000 1.237 105 I CA 0.942 62.239 61.300 -0.005 0.000 1.417 105 I CB 0.005 38.007 38.000 0.005 0.000 1.340 105 I HN 0.294 nan 8.210 nan 0.000 0.594 106 E N 2.245 122.397 120.200 -0.081 0.000 2.679 106 E HA 0.231 4.581 4.350 -0.000 0.000 0.221 106 E C -1.001 175.272 176.600 -0.546 0.000 0.928 106 E CA 0.043 56.275 56.400 -0.280 0.000 1.296 106 E CB 0.789 30.296 29.700 -0.321 0.000 1.235 106 E HN 0.407 nan 8.360 nan 0.000 0.622 107 F N 0.587 120.535 119.950 -0.003 0.000 2.613 107 F HA 0.744 5.271 4.527 -0.000 0.000 0.314 107 F C -0.527 175.271 175.800 -0.003 0.000 1.075 107 F CA -1.135 56.864 58.000 -0.003 0.000 0.945 107 F CB 2.037 41.035 39.000 -0.002 0.000 1.310 107 F HN -0.188 nan 8.300 nan 0.000 0.467 108 A N 2.403 125.344 122.820 0.201 0.000 2.488 108 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 108 A C -1.063 176.570 177.584 0.082 0.000 1.044 108 A CA -0.779 51.321 52.037 0.105 0.000 0.693 108 A CB 1.856 20.892 19.000 0.060 0.000 1.272 108 A HN 0.540 nan 8.150 nan 0.000 0.402 109 K N 0.397 120.829 120.400 0.054 0.000 2.632 109 K HA 0.765 5.085 4.320 -0.000 0.000 0.267 109 K C 0.315 176.930 176.600 0.026 0.000 1.028 109 K CA -0.275 56.033 56.287 0.034 0.000 1.045 109 K CB 1.403 33.915 32.500 0.020 0.000 1.400 109 K HN 0.518 nan 8.250 nan 0.000 0.522 110 V N 0.151 120.075 119.914 0.017 0.000 3.219 110 V HA 0.023 4.143 4.120 -0.000 0.000 0.214 110 V C 0.630 176.730 176.094 0.009 0.000 1.433 110 V CA 0.184 62.492 62.300 0.014 0.000 1.301 110 V CB -0.193 31.638 31.823 0.014 0.000 1.160 110 V HN 0.806 nan 8.190 nan 0.000 0.505 111 I N 0.817 121.392 120.570 0.007 0.000 3.954 111 I HA -0.272 3.898 4.170 -0.000 0.000 0.139 111 I C -0.355 175.765 176.117 0.004 0.000 1.037 111 I CA 1.480 62.782 61.300 0.004 0.000 2.657 111 I CB -1.301 36.701 38.000 0.003 0.000 1.390 111 I HN 0.449 nan 8.210 nan 0.000 0.364 112 L N -1.122 120.102 121.223 0.003 0.000 2.441 112 L HA 0.818 5.158 4.340 -0.000 0.000 0.270 112 L C 0.379 177.250 176.870 0.002 0.000 0.973 112 L CA -0.277 54.564 54.840 0.003 0.000 0.842 112 L CB 1.622 43.683 42.059 0.002 0.000 1.239 112 L HN 0.920 nan 8.230 nan 0.000 0.406 113 A N 3.008 125.829 122.820 0.002 0.000 1.920 113 A HA 0.765 5.085 4.320 -0.000 0.000 0.209 113 A C 1.353 178.938 177.584 0.002 0.000 1.229 113 A CA 1.034 53.072 52.037 0.002 0.000 0.671 113 A CB 0.039 19.041 19.000 0.002 0.000 0.886 113 A HN 1.200 nan 8.150 nan 0.000 0.461 114 G N -1.022 107.779 108.800 0.002 0.000 3.118 114 G HA2 0.084 4.044 3.960 -0.000 0.000 0.105 114 G HA3 0.084 4.044 3.960 -0.000 0.000 0.105 114 G C -0.646 174.255 174.900 0.002 0.000 1.918 114 G CA -0.023 45.078 45.100 0.002 0.000 1.038 114 G HN 0.275 nan 8.290 nan 0.000 0.293 115 E N 0.214 120.415 120.200 0.002 0.000 2.739 115 E HA 0.242 4.592 4.350 -0.000 0.000 0.278 115 E C 0.990 177.591 176.600 0.002 0.000 0.978 115 E CA 1.119 57.520 56.400 0.002 0.000 0.978 115 E CB 1.797 31.498 29.700 0.002 0.000 0.982 115 E HN 0.809 nan 8.360 nan 0.000 0.469 116 V N 1.611 121.526 119.914 0.002 0.000 3.250 116 V HA -0.035 4.085 4.120 -0.000 0.000 0.240 116 V C 0.762 176.857 176.094 0.002 0.000 1.275 116 V CA 1.356 63.657 62.300 0.002 0.000 1.206 116 V CB -0.128 31.696 31.823 0.002 0.000 0.976 116 V HN 0.948 nan 8.190 nan 0.000 0.467 117 T N 1.251 115.806 114.554 0.001 0.000 2.934 117 T HA -0.376 3.974 4.350 -0.000 0.000 0.118 117 T C 0.726 175.427 174.700 0.001 0.000 1.635 117 T CA 2.247 64.347 62.100 0.001 0.000 0.730 117 T CB -1.806 67.063 68.868 0.001 0.000 0.824 117 T HN 0.938 nan 8.240 nan 0.000 0.383 118 T N 4.490 119.045 114.554 0.001 0.000 2.793 118 T HA 0.281 4.631 4.350 -0.000 0.000 0.289 118 T C -2.352 172.349 174.700 0.001 0.000 0.956 118 T CA -1.301 60.800 62.100 0.001 0.000 1.177 118 T CB 0.218 69.087 68.868 0.001 0.000 0.897 118 T HN 0.244 nan 8.240 nan 0.000 0.533 119 P HA 0.109 nan 4.420 nan 0.000 0.238 119 P C -0.291 177.010 177.300 0.002 0.000 1.649 119 P CA -0.122 62.979 63.100 0.002 0.000 0.960 119 P CB -0.382 31.319 31.700 0.002 0.000 1.911 120 V N -0.009 119.906 119.914 0.002 0.000 3.051 120 V HA 0.116 4.236 4.120 -0.000 0.000 0.306 120 V C 1.152 177.248 176.094 0.003 0.000 1.083 120 V CA 0.151 62.452 62.300 0.002 0.000 1.104 120 V CB 1.015 32.839 31.823 0.002 0.000 1.027 120 V HN 0.169 nan 8.190 nan 0.000 0.483 121 T N 1.824 116.379 114.554 0.003 0.000 2.867 121 T HA 0.476 4.826 4.350 -0.000 0.000 0.282 121 T C -0.498 174.205 174.700 0.004 0.000 1.000 121 T CA -0.562 61.541 62.100 0.004 0.000 1.042 121 T CB 1.177 70.047 68.868 0.003 0.000 0.973 121 T HN 0.789 nan 8.240 nan 0.000 0.465 122 V N 4.648 124.566 119.914 0.006 0.000 2.304 122 V HA 0.595 4.715 4.120 -0.000 0.000 0.262 122 V C 0.225 176.324 176.094 0.009 0.000 1.061 122 V CA -0.837 61.468 62.300 0.008 0.000 0.872 122 V CB -0.204 31.625 31.823 0.010 0.000 1.077 122 V HN 0.746 nan 8.190 nan 0.000 0.480 123 R N 3.566 124.071 120.500 0.007 0.000 2.312 123 R HA 0.597 4.937 4.340 -0.000 0.000 0.311 123 R C 1.259 177.564 176.300 0.009 0.000 1.004 123 R CA 0.046 56.150 56.100 0.007 0.000 0.902 123 R CB 1.594 31.896 30.300 0.003 0.000 1.073 123 R HN 1.191 nan 8.270 nan 0.000 0.457 124 G N 1.968 110.776 108.800 0.013 0.000 2.184 124 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 124 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 124 G C 0.152 175.070 174.900 0.030 0.000 0.975 124 G CA 0.211 45.320 45.100 0.015 0.000 0.642 124 G HN 0.418 nan 8.290 nan 0.000 0.536 125 L N -1.322 119.921 121.223 0.032 0.000 2.492 125 L HA 0.853 5.193 4.340 -0.000 0.000 0.263 125 L C 0.878 177.778 176.870 0.050 0.000 1.062 125 L CA -1.362 53.505 54.840 0.046 0.000 0.817 125 L CB 0.866 42.945 42.059 0.033 0.000 1.441 125 L HN 0.039 nan 8.230 nan 0.000 0.493 126 R N -0.197 120.334 120.500 0.052 0.000 2.562 126 R HA 0.684 5.024 4.340 -0.000 0.000 0.298 126 R C -1.357 174.959 176.300 0.026 0.000 0.961 126 R CA -0.570 55.554 56.100 0.039 0.000 0.881 126 R CB 2.462 32.787 30.300 0.040 0.000 1.159 126 R HN 0.313 nan 8.270 nan 0.000 0.450 127 V N 2.402 122.327 119.914 0.018 0.000 2.656 127 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 127 V C -0.275 175.823 176.094 0.008 0.000 1.051 127 V CA -0.458 61.850 62.300 0.013 0.000 0.893 127 V CB 2.376 34.206 31.823 0.011 0.000 0.999 127 V HN 0.873 nan 8.190 nan 0.000 0.426 128 T N 5.407 119.964 114.554 0.006 0.000 2.856 128 T HA 0.021 4.371 4.350 -0.000 0.000 0.329 128 T C 1.256 175.957 174.700 0.002 0.000 1.094 128 T CA 0.631 62.733 62.100 0.002 0.000 1.112 128 T CB 0.248 69.117 68.868 0.002 0.000 1.009 128 T HN 0.941 nan 8.240 nan 0.000 0.550 129 K N 0.615 121.015 120.400 0.001 0.000 2.504 129 K HA 0.053 4.373 4.320 -0.000 0.000 0.195 129 K C 1.862 178.462 176.600 0.001 0.000 1.036 129 K CA 0.975 57.262 56.287 0.001 0.000 0.984 129 K CB -0.072 32.427 32.500 -0.001 0.000 0.788 129 K HN 0.632 nan 8.250 nan 0.000 0.488 130 G N 0.639 109.439 108.800 0.001 0.000 2.720 130 G HA2 0.078 4.038 3.960 -0.000 0.000 0.204 130 G HA3 0.078 4.038 3.960 -0.000 0.000 0.204 130 G C 1.516 176.417 174.900 0.002 0.000 1.113 130 G CA 0.208 45.308 45.100 0.001 0.000 0.805 130 G HN 0.327 nan 8.290 nan 0.000 0.536 131 A N 0.425 123.246 122.820 0.002 0.000 2.168 131 A HA 0.179 4.499 4.320 -0.000 0.000 0.215 131 A C 2.142 179.729 177.584 0.004 0.000 1.152 131 A CA 1.325 53.364 52.037 0.003 0.000 0.716 131 A CB -0.264 18.738 19.000 0.004 0.000 0.794 131 A HN 0.317 nan 8.150 nan 0.000 0.465 132 R N -0.346 120.156 120.500 0.004 0.000 2.051 132 R HA 0.071 4.411 4.340 -0.000 0.000 0.225 132 R C 1.763 178.065 176.300 0.003 0.000 1.155 132 R CA 1.069 57.172 56.100 0.004 0.000 0.945 132 R CB -0.261 30.042 30.300 0.004 0.000 0.840 132 R HN 0.365 nan 8.270 nan 0.000 0.432 133 A N -0.328 122.493 122.820 0.003 0.000 2.281 133 A HA 0.250 4.570 4.320 -0.000 0.000 0.231 133 A C 0.983 178.568 177.584 0.002 0.000 1.317 133 A CA 0.796 52.834 52.037 0.002 0.000 0.959 133 A CB -0.153 18.848 19.000 0.002 0.000 0.900 133 A HN 0.499 nan 8.150 nan 0.000 0.497 134 A N -1.245 121.577 122.820 0.002 0.000 2.456 134 A HA 0.449 4.769 4.320 -0.000 0.000 0.237 134 A C 1.370 178.955 177.584 0.002 0.000 1.217 134 A CA 0.522 52.561 52.037 0.002 0.000 0.962 134 A CB 0.005 19.006 19.000 0.002 0.000 1.079 134 A HN 0.564 nan 8.150 nan 0.000 0.536 135 I N -1.912 118.660 120.570 0.003 0.000 3.565 135 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 135 I C 1.751 177.870 176.117 0.003 0.000 1.193 135 I CA 0.727 62.029 61.300 0.003 0.000 1.402 135 I CB 0.425 38.427 38.000 0.004 0.000 1.284 135 I HN 0.324 nan 8.210 nan 0.000 0.454 136 E N 0.964 121.166 120.200 0.003 0.000 2.285 136 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 136 E C 2.016 178.617 176.600 0.002 0.000 0.997 136 E CA 0.913 57.315 56.400 0.003 0.000 0.845 136 E CB 0.176 29.878 29.700 0.003 0.000 0.782 136 E HN 0.618 nan 8.360 nan 0.000 0.491 137 A N 1.234 124.055 122.820 0.002 0.000 1.832 137 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 137 A C 2.019 179.604 177.584 0.002 0.000 1.204 137 A CA 1.120 53.158 52.037 0.002 0.000 0.606 137 A CB -0.503 18.498 19.000 0.002 0.000 0.849 137 A HN 0.255 nan 8.150 nan 0.000 0.445 138 A N -0.176 122.645 122.820 0.002 0.000 2.604 138 A HA 0.466 4.786 4.320 -0.000 0.000 0.248 138 A C 1.069 178.654 177.584 0.002 0.000 1.466 138 A CA 0.596 52.634 52.037 0.002 0.000 1.222 138 A CB -1.863 17.138 19.000 0.001 0.000 0.945 138 A HN 2.132 nan 8.150 nan 0.000 0.600 139 G N -1.284 107.517 108.800 0.002 0.000 3.445 139 G HA2 0.447 4.407 3.960 -0.000 0.000 0.634 139 G HA3 0.447 4.407 3.960 -0.000 0.000 0.634 139 G C 0.239 175.140 174.900 0.002 0.000 0.909 139 G CA -0.152 44.949 45.100 0.002 0.000 0.740 139 G HN 2.338 nan 8.290 nan 0.000 0.441 140 G N 1.296 110.098 108.800 0.002 0.000 2.384 140 G HA2 0.606 4.566 3.960 -0.000 0.000 0.300 140 G HA3 0.606 4.566 3.960 -0.000 0.000 0.300 140 G C -1.199 173.703 174.900 0.003 0.000 1.582 140 G CA -0.119 44.982 45.100 0.003 0.000 0.875 140 G HN 0.686 nan 8.290 nan 0.000 0.628 141 K N 0.077 120.479 120.400 0.004 0.000 2.267 141 K HA 0.787 5.107 4.320 -0.000 0.000 0.246 141 K C -1.256 175.347 176.600 0.005 0.000 0.954 141 K CA -0.941 55.348 56.287 0.004 0.000 0.824 141 K CB 2.127 34.629 32.500 0.003 0.000 1.167 141 K HN 0.337 nan 8.250 nan 0.000 0.431 142 I N 2.827 123.401 120.570 0.006 0.000 2.465 142 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 142 I C 1.159 177.280 176.117 0.008 0.000 1.014 142 I CA -0.262 61.043 61.300 0.007 0.000 1.093 142 I CB 1.895 39.900 38.000 0.008 0.000 1.267 142 I HN 0.580 nan 8.210 nan 0.000 0.431 143 E N 4.696 124.902 120.200 0.009 0.000 2.516 143 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 143 E C 0.450 177.055 176.600 0.010 0.000 1.069 143 E CA 0.293 56.698 56.400 0.009 0.000 0.876 143 E CB -0.096 29.610 29.700 0.009 0.000 0.843 143 E HN 0.617 nan 8.360 nan 0.000 0.530 144 E N 0.000 120.206 120.200 0.011 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.407 56.400 0.011 0.000 0.976 144 E CB 0.000 29.706 29.700 0.011 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440