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 3jqm_1_A DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRR 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.894 174.900 -0.009 0.000 0.946 9 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 10 R N 1.520 122.014 120.500 -0.010 0.000 2.679 10 R HA 0.575 4.915 4.340 0.000 0.000 0.269 10 R C -2.176 174.116 176.300 -0.014 0.000 1.076 10 R CA -0.788 55.305 56.100 -0.012 0.000 1.160 10 R CB -0.114 30.179 30.300 -0.012 0.000 1.054 10 R HN 0.084 nan 8.270 nan 0.000 0.507 11 P HA 0.238 nan 4.420 nan 0.000 0.277 11 P C -1.104 176.181 177.300 -0.026 0.000 1.240 11 P CA -0.372 62.715 63.100 -0.021 0.000 0.798 11 P CB 1.033 32.719 31.700 -0.023 0.000 0.979 12 R N 1.878 122.359 120.500 -0.033 0.000 2.765 12 R HA 0.338 4.679 4.340 0.000 0.000 0.277 12 R C -1.763 174.498 176.300 -0.064 0.000 1.028 12 R CA -0.815 55.259 56.100 -0.043 0.000 0.860 12 R CB 0.399 30.681 30.300 -0.030 0.000 1.270 12 R HN 0.512 nan 8.270 nan 0.000 0.484 13 M N 2.984 122.523 119.600 -0.101 0.000 2.094 13 M HA 0.215 4.695 4.480 0.000 0.000 0.348 13 M C -0.569 175.676 176.300 -0.092 0.000 1.267 13 M CA -0.751 54.430 55.300 -0.198 0.000 1.125 13 M CB 0.845 33.252 32.600 -0.322 0.000 1.527 13 M HN 0.409 nan 8.290 nan 0.000 0.447 14 V N 4.551 124.478 119.914 0.022 0.000 2.681 14 V HA -0.136 3.984 4.120 0.000 0.000 0.306 14 V C 0.357 176.566 176.094 0.192 0.000 1.077 14 V CA 0.392 62.761 62.300 0.114 0.000 1.224 14 V CB -0.049 31.858 31.823 0.139 0.000 0.879 14 V HN 0.748 nan 8.190 nan 0.000 0.494 15 D N 4.314 124.771 120.400 0.095 0.000 2.382 15 D HA 0.213 4.853 4.640 0.000 0.000 0.259 15 D C 0.476 176.811 176.300 0.058 0.000 1.224 15 D CA 0.080 54.128 54.000 0.079 0.000 0.894 15 D CB 1.004 41.825 40.800 0.035 0.000 1.127 15 D HN 0.454 nan 8.370 nan 0.000 0.487 16 V N 1.147 121.093 119.914 0.053 0.000 2.991 16 V HA 0.193 4.314 4.120 0.000 0.000 0.355 16 V C 1.304 177.385 176.094 -0.023 0.000 1.384 16 V CA -0.192 62.093 62.300 -0.025 0.000 1.171 16 V CB 0.010 31.750 31.823 -0.138 0.000 1.190 16 V HN 0.437 nan 8.190 nan 0.000 0.540 17 T N 1.132 115.687 114.554 0.001 0.000 2.746 17 T HA -0.148 4.202 4.350 0.000 0.000 0.267 17 T C 1.379 176.069 174.700 -0.015 0.000 1.039 17 T CA 2.341 64.439 62.100 -0.003 0.000 1.142 17 T CB -0.187 68.683 68.868 0.004 0.000 0.866 17 T HN 0.738 nan 8.240 nan 0.000 0.444 18 E N 0.609 120.799 120.200 -0.016 0.000 2.476 18 E HA 0.109 4.459 4.350 0.000 0.000 0.191 18 E C 0.238 176.821 176.600 -0.028 0.000 1.064 18 E CA 0.137 56.525 56.400 -0.019 0.000 0.866 18 E CB 0.174 29.866 29.700 -0.014 0.000 0.952 18 E HN 0.436 nan 8.360 nan 0.000 0.492 19 K N 1.620 121.997 120.400 -0.038 0.000 2.098 19 K HA 0.270 4.590 4.320 0.000 0.000 0.261 19 K C -2.546 174.021 176.600 -0.056 0.000 0.987 19 K CA -1.956 54.302 56.287 -0.048 0.000 0.916 19 K CB 0.946 33.409 32.500 -0.062 0.000 1.039 19 K HN -0.173 nan 8.250 nan 0.000 0.455 20 P HA 0.107 nan 4.420 nan 0.000 0.282 20 P C -1.292 175.947 177.300 -0.100 0.000 1.249 20 P CA -0.509 62.546 63.100 -0.074 0.000 0.806 20 P CB 0.713 32.371 31.700 -0.070 0.000 0.984 21 E N 1.144 121.275 120.200 -0.114 0.000 2.166 21 E HA 0.257 4.607 4.350 0.000 0.000 0.279 21 E C 0.357 176.815 176.600 -0.238 0.000 1.095 21 E CA -0.035 56.279 56.400 -0.144 0.000 0.888 21 E CB 0.237 29.865 29.700 -0.120 0.000 1.041 21 E HN 0.477 nan 8.360 nan 0.000 0.414 22 T N -0.712 113.686 114.554 -0.260 0.000 2.773 22 T HA 0.498 4.848 4.350 0.000 0.000 0.278 22 T C -0.331 174.125 174.700 -0.405 0.000 1.011 22 T CA -0.911 60.929 62.100 -0.432 0.000 1.014 22 T CB 0.462 69.189 68.868 -0.235 0.000 1.293 22 T HN 0.147 nan 8.240 nan 0.000 0.554 23 F N 1.727 121.678 119.950 0.002 0.000 2.444 23 F HA 0.522 5.049 4.527 0.000 0.000 0.360 23 F C 1.246 177.050 175.800 0.007 0.000 1.106 23 F CA -0.867 57.137 58.000 0.007 0.000 1.170 23 F CB 0.328 39.336 39.000 0.014 0.000 1.113 23 F HN 0.165 nan 8.300 nan 0.000 0.521 24 R N 1.342 121.924 120.500 0.136 0.000 2.668 24 R HA 0.722 5.062 4.340 0.000 0.000 0.279 24 R C -0.409 175.944 176.300 0.088 0.000 0.976 24 R CA -0.725 55.420 56.100 0.075 0.000 0.978 24 R CB 2.060 32.372 30.300 0.020 0.000 1.133 24 R HN 0.614 nan 8.270 nan 0.000 0.484 25 T N -0.383 114.210 114.554 0.066 0.000 3.012 25 T HA 0.678 5.028 4.350 0.000 0.000 0.330 25 T C -1.871 172.855 174.700 0.043 0.000 1.321 25 T CA -0.421 61.726 62.100 0.077 0.000 1.067 25 T CB 1.393 70.340 68.868 0.130 0.000 1.235 25 T HN 0.692 nan 8.240 nan 0.000 0.479 26 A N 2.583 125.439 122.820 0.061 0.000 2.549 26 A HA 0.835 5.155 4.320 0.000 0.000 0.297 26 A C -0.715 176.928 177.584 0.098 0.000 1.061 26 A CA -0.666 51.402 52.037 0.052 0.000 0.690 26 A CB 2.095 21.103 19.000 0.014 0.000 1.287 26 A HN 0.741 nan 8.150 nan 0.000 0.402 27 T N 0.908 115.543 114.554 0.134 0.000 2.928 27 T HA 0.735 5.085 4.350 0.000 0.000 0.296 27 T C -0.344 174.424 174.700 0.114 0.000 1.000 27 T CA 0.268 62.443 62.100 0.125 0.000 0.989 27 T CB 1.483 70.448 68.868 0.161 0.000 1.005 27 T HN 1.624 nan 8.240 nan 0.000 0.442 28 A N 2.958 125.817 122.820 0.064 0.000 2.485 28 A HA 0.971 5.291 4.320 0.000 0.000 0.292 28 A C -0.840 176.743 177.584 -0.002 0.000 1.147 28 A CA -0.928 51.139 52.037 0.049 0.000 0.750 28 A CB 1.605 20.625 19.000 0.033 0.000 1.331 28 A HN 0.864 nan 8.150 nan 0.000 0.419 29 E N -0.478 119.702 120.200 -0.033 0.000 2.433 29 E HA 0.815 5.165 4.350 0.000 0.000 0.273 29 E C -0.824 175.664 176.600 -0.185 0.000 0.950 29 E CA -0.944 55.367 56.400 -0.147 0.000 0.796 29 E CB 2.183 31.751 29.700 -0.221 0.000 1.330 29 E HN 1.379 nan 8.360 nan 0.000 0.455 30 A N 1.064 123.680 122.820 -0.340 0.000 2.549 30 A HA 0.687 5.007 4.320 0.000 0.000 0.297 30 A C -1.828 175.493 177.584 -0.437 0.000 1.061 30 A CA -0.735 51.155 52.037 -0.245 0.000 0.690 30 A CB 0.940 19.877 19.000 -0.106 0.000 1.287 30 A HN 0.488 nan 8.150 nan 0.000 0.402 31 F N 0.532 120.497 119.950 0.025 0.000 2.546 31 F HA 0.648 5.175 4.527 0.000 0.000 0.320 31 F C -0.085 175.732 175.800 0.028 0.000 1.076 31 F CA -0.743 57.273 58.000 0.025 0.000 0.928 31 F CB 2.695 41.709 39.000 0.023 0.000 1.189 31 F HN 0.294 nan 8.300 nan 0.000 0.465 32 V N 2.591 122.653 119.914 0.246 0.000 2.419 32 V HA 0.267 4.387 4.120 0.000 0.000 0.287 32 V C -0.646 175.534 176.094 0.145 0.000 1.017 32 V CA -0.925 61.471 62.300 0.161 0.000 0.844 32 V CB 1.212 33.111 31.823 0.127 0.000 1.011 32 V HN 0.556 nan 8.190 nan 0.000 0.429 33 E N 4.860 125.129 120.200 0.115 0.000 2.366 33 E HA 0.332 4.682 4.350 0.000 0.000 0.266 33 E C -0.558 176.088 176.600 0.076 0.000 1.015 33 E CA 0.013 56.460 56.400 0.078 0.000 0.906 33 E CB 1.399 31.131 29.700 0.053 0.000 0.979 33 E HN 0.497 nan 8.360 nan 0.000 0.443 34 L N 2.551 123.810 121.223 0.060 0.000 2.307 34 L HA 0.281 4.621 4.340 0.000 0.000 0.284 34 L C 0.901 177.793 176.870 0.037 0.000 1.023 34 L CA -0.785 54.085 54.840 0.051 0.000 0.810 34 L CB 1.453 43.538 42.059 0.044 0.000 1.231 34 L HN 0.515 nan 8.230 nan 0.000 0.423 35 T N -2.198 112.376 114.554 0.034 0.000 2.849 35 T HA 0.123 4.473 4.350 0.000 0.000 0.284 35 T C 0.867 175.578 174.700 0.017 0.000 1.004 35 T CA -0.606 61.508 62.100 0.025 0.000 1.021 35 T CB 1.749 70.631 68.868 0.024 0.000 1.013 35 T HN 0.593 nan 8.240 nan 0.000 0.527 36 E N 0.649 120.857 120.200 0.013 0.000 2.085 36 E HA -0.163 4.187 4.350 0.000 0.000 0.194 36 E C 1.896 178.500 176.600 0.007 0.000 0.994 36 E CA 1.751 58.157 56.400 0.009 0.000 0.801 36 E CB -0.372 29.332 29.700 0.007 0.000 0.743 36 E HN 0.830 nan 8.360 nan 0.000 0.453 37 E N 0.012 120.215 120.200 0.005 0.000 2.058 37 E HA -0.153 4.197 4.350 0.000 0.000 0.194 37 E C 1.984 178.582 176.600 -0.003 0.000 0.997 37 E CA 1.452 57.852 56.400 0.000 0.000 0.801 37 E CB -0.461 29.238 29.700 -0.002 0.000 0.746 37 E HN 0.367 nan 8.360 nan 0.000 0.450 38 A N 0.806 123.625 122.820 -0.001 0.000 1.898 38 A HA -0.115 4.205 4.320 0.000 0.000 0.216 38 A C 2.162 179.747 177.584 0.002 0.000 1.181 38 A CA 1.184 53.219 52.037 -0.005 0.000 0.620 38 A CB -0.611 18.389 19.000 -0.000 0.000 0.819 38 A HN 0.258 nan 8.150 nan 0.000 0.442 39 L N -0.100 121.129 121.223 0.010 0.000 2.046 39 L HA -0.110 4.230 4.340 0.000 0.000 0.208 39 L C 2.532 179.406 176.870 0.007 0.000 1.077 39 L CA 2.642 57.490 54.840 0.012 0.000 0.747 39 L CB -0.911 41.157 42.059 0.015 0.000 0.896 39 L HN 0.335 nan 8.230 nan 0.000 0.432 40 S N -0.802 114.901 115.700 0.004 0.000 2.368 40 S HA -0.180 4.290 4.470 0.000 0.000 0.225 40 S C 2.158 176.757 174.600 -0.001 0.000 1.030 40 S CA 1.293 59.494 58.200 0.002 0.000 0.999 40 S CB -0.505 62.695 63.200 0.001 0.000 0.844 40 S HN 0.683 nan 8.310 nan 0.000 0.459 41 A N 1.391 124.209 122.820 -0.004 0.000 1.902 41 A HA -0.013 4.307 4.320 0.000 0.000 0.217 41 A C 2.140 179.721 177.584 -0.005 0.000 1.181 41 A CA 1.668 53.701 52.037 -0.008 0.000 0.623 41 A CB -0.923 18.068 19.000 -0.016 0.000 0.818 41 A HN 0.562 nan 8.150 nan 0.000 0.443 42 L N 0.418 121.640 121.223 -0.002 0.000 2.012 42 L HA -0.166 4.174 4.340 0.000 0.000 0.210 42 L C 2.090 178.962 176.870 0.004 0.000 1.073 42 L CA 2.483 57.325 54.840 0.002 0.000 0.748 42 L CB -0.876 41.188 42.059 0.009 0.000 0.891 42 L HN 0.548 nan 8.230 nan 0.000 0.431 43 E N -0.696 119.507 120.200 0.005 0.000 2.204 43 E HA -0.195 4.155 4.350 0.000 0.000 0.194 43 E C 1.818 178.419 176.600 0.003 0.000 0.989 43 E CA 0.924 57.327 56.400 0.005 0.000 0.824 43 E CB -0.068 29.636 29.700 0.006 0.000 0.756 43 E HN 0.534 nan 8.360 nan 0.000 0.477 44 K N -0.592 119.808 120.400 0.000 0.000 2.418 44 K HA 0.061 4.381 4.320 0.000 0.000 0.195 44 K C 0.982 177.582 176.600 -0.002 0.000 1.035 44 K CA 0.585 56.871 56.287 -0.001 0.000 1.003 44 K CB 0.735 33.234 32.500 -0.003 0.000 0.793 44 K HN 0.226 nan 8.250 nan 0.000 0.494 45 G N 0.655 109.455 108.800 -0.001 0.000 2.154 45 G HA2 -0.062 3.898 3.960 0.000 0.000 0.186 45 G HA3 -0.062 3.898 3.960 0.000 0.000 0.186 45 G C 0.317 175.214 174.900 -0.005 0.000 1.000 45 G CA -0.253 44.846 45.100 -0.002 0.000 0.664 45 G HN 0.642 nan 8.290 nan 0.000 0.513 46 G N -2.146 106.650 108.800 -0.007 0.000 2.592 46 G HA2 0.242 4.202 3.960 0.000 0.000 0.684 46 G HA3 0.242 4.202 3.960 0.000 0.000 0.684 46 G C 0.777 175.668 174.900 -0.016 0.000 1.291 46 G CA 0.695 45.787 45.100 -0.012 0.000 0.891 46 G HN 1.755 nan 8.290 nan 0.000 0.544 47 V N -1.812 118.089 119.914 -0.022 0.000 3.623 47 V HA 0.505 4.625 4.120 0.000 0.000 0.274 47 V C 1.946 178.029 176.094 -0.018 0.000 1.244 47 V CA 1.523 63.809 62.300 -0.024 0.000 1.182 47 V CB -0.497 31.305 31.823 -0.035 0.000 0.925 47 V HN 2.973 nan 8.190 nan 0.000 0.462 48 G N 0.317 109.109 108.800 -0.015 0.000 2.159 48 G HA2 -0.267 3.693 3.960 0.000 0.000 0.227 48 G HA3 -0.267 3.693 3.960 0.000 0.000 0.227 48 G C 0.752 175.646 174.900 -0.011 0.000 0.986 48 G CA 0.447 45.540 45.100 -0.011 0.000 0.651 48 G HN 0.507 nan 8.290 nan 0.000 0.523 49 K N -0.035 120.357 120.400 -0.014 0.000 2.284 49 K HA 0.452 4.772 4.320 0.000 0.000 0.198 49 K C 1.322 177.917 176.600 -0.009 0.000 1.048 49 K CA 1.131 57.410 56.287 -0.013 0.000 0.987 49 K CB 0.191 32.680 32.500 -0.018 0.000 0.800 49 K HN 1.319 nan 8.250 nan 0.000 0.486 50 G N 0.489 109.284 108.800 -0.008 0.000 2.369 50 G HA2 -0.143 3.817 3.960 0.000 0.000 0.307 50 G HA3 -0.143 3.817 3.960 0.000 0.000 0.307 50 G C -1.923 172.974 174.900 -0.004 0.000 1.327 50 G CA -0.848 44.249 45.100 -0.005 0.000 0.963 50 G HN 0.090 nan 8.290 nan 0.000 0.590 51 D N 1.026 121.425 120.400 -0.002 0.000 2.359 51 D HA 0.297 4.937 4.640 0.000 0.000 0.250 51 D C -0.889 175.412 176.300 0.001 0.000 1.264 51 D CA -1.349 52.651 54.000 -0.000 0.000 0.911 51 D CB 1.352 42.153 40.800 0.001 0.000 1.056 51 D HN -0.044 nan 8.370 nan 0.000 0.499 52 P HA -0.221 nan 4.420 nan 0.000 0.218 52 P C 1.655 178.960 177.300 0.009 0.000 1.165 52 P CA 1.315 64.418 63.100 0.004 0.000 0.922 52 P CB 0.188 31.890 31.700 0.003 0.000 0.794 53 L N -1.768 119.461 121.223 0.009 0.000 2.056 53 L HA -0.127 4.213 4.340 0.000 0.000 0.207 53 L C 2.429 179.303 176.870 0.007 0.000 1.078 53 L CA 1.224 56.070 54.840 0.009 0.000 0.749 53 L CB -1.280 40.785 42.059 0.010 0.000 0.901 53 L HN -0.111 nan 8.230 nan 0.000 0.433 54 V N -0.150 119.767 119.914 0.005 0.000 2.255 54 V HA -0.252 3.868 4.120 0.000 0.000 0.247 54 V C 2.520 178.617 176.094 0.005 0.000 1.051 54 V CA 1.766 64.069 62.300 0.004 0.000 1.018 54 V CB -0.392 31.433 31.823 0.003 0.000 0.641 54 V HN 0.199 nan 8.190 nan 0.000 0.445 55 V N 0.367 120.284 119.914 0.005 0.000 2.343 55 V HA -0.261 3.859 4.120 0.000 0.000 0.247 55 V C 2.697 178.796 176.094 0.009 0.000 1.051 55 V CA 1.999 64.303 62.300 0.006 0.000 1.036 55 V CB -1.285 30.541 31.823 0.006 0.000 0.654 55 V HN 0.559 nan 8.190 nan 0.000 0.451 56 A N -0.747 122.079 122.820 0.010 0.000 1.902 56 A HA -0.276 4.044 4.320 0.000 0.000 0.217 56 A C 2.271 179.859 177.584 0.007 0.000 1.181 56 A CA 1.874 53.919 52.037 0.012 0.000 0.623 56 A CB -0.596 18.413 19.000 0.016 0.000 0.818 56 A HN 0.492 nan 8.150 nan 0.000 0.443 57 Q N -0.398 119.404 119.800 0.004 0.000 2.181 57 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 57 Q C 1.980 177.981 176.000 0.002 0.000 0.980 57 Q CA 1.278 57.081 55.803 0.001 0.000 0.862 57 Q CB -0.229 28.509 28.738 0.000 0.000 0.905 57 Q HN 0.690 nan 8.270 nan 0.000 0.429 58 L N -0.298 120.927 121.223 0.004 0.000 2.095 58 L HA -0.077 4.263 4.340 0.000 0.000 0.204 58 L C 2.311 179.184 176.870 0.006 0.000 1.080 58 L CA 1.041 55.884 54.840 0.005 0.000 0.759 58 L CB -0.577 41.485 42.059 0.005 0.000 0.914 58 L HN 0.184 nan 8.230 nan 0.000 0.439 59 A N -0.113 122.712 122.820 0.007 0.000 1.972 59 A HA -0.146 4.174 4.320 0.000 0.000 0.219 59 A C 2.246 179.834 177.584 0.007 0.000 1.169 59 A CA 1.638 53.680 52.037 0.009 0.000 0.635 59 A CB -0.970 18.038 19.000 0.013 0.000 0.810 59 A HN 0.488 nan 8.150 nan 0.000 0.446 60 G N -0.084 108.719 108.800 0.004 0.000 2.403 60 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 60 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 60 G C 1.513 176.415 174.900 0.003 0.000 1.154 60 G CA 1.007 46.108 45.100 0.002 0.000 0.784 60 G HN 0.478 nan 8.290 nan 0.000 0.538 61 I N 0.271 120.843 120.570 0.004 0.000 2.163 61 I HA -0.109 4.061 4.170 0.000 0.000 0.240 61 I C 2.740 178.860 176.117 0.006 0.000 1.081 61 I CA 0.691 61.994 61.300 0.005 0.000 1.353 61 I CB -0.279 37.724 38.000 0.005 0.000 1.054 61 I HN 0.110 nan 8.210 nan 0.000 0.407 62 L N 0.617 121.844 121.223 0.006 0.000 2.012 62 L HA -0.242 4.098 4.340 0.000 0.000 0.210 62 L C 2.924 179.798 176.870 0.006 0.000 1.073 62 L CA 1.435 56.279 54.840 0.006 0.000 0.748 62 L CB -0.778 41.284 42.059 0.006 0.000 0.891 62 L HN 0.273 nan 8.230 nan 0.000 0.431 63 A N 0.286 123.110 122.820 0.006 0.000 1.869 63 A HA -0.327 3.993 4.320 0.000 0.000 0.218 63 A C 2.536 180.123 177.584 0.005 0.000 1.203 63 A CA 2.373 54.412 52.037 0.005 0.000 0.638 63 A CB -1.097 17.906 19.000 0.004 0.000 0.831 63 A HN 0.444 nan 8.150 nan 0.000 0.450 64 A N -0.597 122.226 122.820 0.005 0.000 1.958 64 A HA -0.258 4.062 4.320 0.000 0.000 0.221 64 A C 2.071 179.660 177.584 0.008 0.000 1.178 64 A CA 2.124 54.165 52.037 0.006 0.000 0.642 64 A CB -0.522 18.483 19.000 0.008 0.000 0.816 64 A HN 0.605 nan 8.150 nan 0.000 0.453 65 K N -0.742 119.663 120.400 0.008 0.000 2.366 65 K HA -0.020 4.300 4.320 0.000 0.000 0.198 65 K C 1.137 177.741 176.600 0.007 0.000 1.044 65 K CA 1.053 57.345 56.287 0.008 0.000 0.973 65 K CB -0.007 32.498 32.500 0.008 0.000 0.767 65 K HN 0.464 nan 8.250 nan 0.000 0.475 66 K N 0.005 120.409 120.400 0.005 0.000 2.358 66 K HA 0.095 4.415 4.320 0.000 0.000 0.197 66 K C 1.358 177.960 176.600 0.002 0.000 1.025 66 K CA 0.085 56.374 56.287 0.004 0.000 1.104 66 K CB 0.547 33.049 32.500 0.003 0.000 0.855 66 K HN -0.032 nan 8.250 nan 0.000 0.531 67 T N 1.881 116.437 114.554 0.004 0.000 2.592 67 T HA -0.273 4.077 4.350 0.000 0.000 0.267 67 T C 2.030 176.731 174.700 0.001 0.000 1.060 67 T CA 2.033 64.135 62.100 0.003 0.000 1.167 67 T CB -0.278 68.593 68.868 0.006 0.000 0.863 67 T HN 0.397 nan 8.240 nan 0.000 0.431 68 A N 0.724 123.546 122.820 0.004 0.000 2.131 68 A HA -0.142 4.178 4.320 0.000 0.000 0.220 68 A C 1.953 179.532 177.584 -0.009 0.000 1.158 68 A CA 1.953 53.989 52.037 -0.001 0.000 0.665 68 A CB -0.639 18.363 19.000 0.004 0.000 0.795 68 A HN 0.535 nan 8.150 nan 0.000 0.460 69 D N -1.180 119.217 120.400 -0.006 0.000 2.333 69 D HA 0.114 4.754 4.640 0.000 0.000 0.208 69 D C 1.662 177.956 176.300 -0.009 0.000 0.984 69 D CA 0.547 54.543 54.000 -0.008 0.000 0.873 69 D CB 0.103 40.900 40.800 -0.004 0.000 0.935 69 D HN 0.475 nan 8.370 nan 0.000 0.521 70 L N -0.289 120.930 121.223 -0.008 0.000 2.500 70 L HA 0.230 4.571 4.340 0.000 0.000 0.219 70 L C 0.035 176.898 176.870 -0.011 0.000 1.057 70 L CA 0.003 54.838 54.840 -0.008 0.000 0.854 70 L CB 0.449 42.504 42.059 -0.006 0.000 1.078 70 L HN -0.057 nan 8.230 nan 0.000 0.480 71 I N 1.063 121.625 120.570 -0.012 0.000 2.307 71 I HA 0.241 4.411 4.170 0.000 0.000 0.289 71 I C -1.522 174.581 176.117 -0.023 0.000 1.021 71 I CA -2.517 58.773 61.300 -0.015 0.000 1.224 71 I CB 0.523 38.516 38.000 -0.011 0.000 1.376 71 I HN -0.240 nan 8.210 nan 0.000 0.470 72 P HA -0.150 nan 4.420 nan 0.000 0.217 72 P C 1.303 178.571 177.300 -0.052 0.000 1.162 72 P CA 1.636 64.716 63.100 -0.034 0.000 0.901 72 P CB 0.272 31.954 31.700 -0.030 0.000 0.793 73 L N -2.441 118.749 121.223 -0.054 0.000 2.685 73 L HA 0.163 4.503 4.340 0.000 0.000 0.233 73 L C 0.875 177.683 176.870 -0.103 0.000 1.173 73 L CA -0.584 54.206 54.840 -0.084 0.000 0.961 73 L CB -0.546 41.477 42.059 -0.060 0.000 1.217 73 L HN 0.042 nan 8.230 nan 0.000 0.478 74 C N 0.362 119.622 119.300 -0.066 0.000 2.605 74 C HA 0.251 4.711 4.460 0.000 0.000 0.404 74 C C 0.692 175.646 174.990 -0.060 0.000 1.284 74 C CA -0.277 58.732 59.018 -0.015 0.000 2.199 74 C CB -0.097 27.646 27.740 0.005 0.000 2.647 74 C HN 0.380 nan 8.230 nan 0.000 0.604 75 H N 3.505 122.564 119.070 -0.019 0.000 2.580 75 H HA 0.369 4.925 4.556 0.000 0.000 0.322 75 H C -2.057 173.263 175.328 -0.014 0.000 1.082 75 H CA -0.825 55.212 56.048 -0.017 0.000 1.383 75 H CB 0.275 30.025 29.762 -0.020 0.000 1.450 75 H HN 0.529 nan 8.280 nan 0.000 0.505 76 P HA 0.164 nan 4.420 nan 0.000 0.271 76 P C -0.731 176.601 177.300 0.054 0.000 1.216 76 P CA -0.038 63.090 63.100 0.046 0.000 0.776 76 P CB 0.773 32.487 31.700 0.023 0.000 0.881 77 L N 4.029 125.273 121.223 0.035 0.000 2.482 77 L HA 0.417 4.757 4.340 0.000 0.000 0.263 77 L C -2.420 174.461 176.870 0.018 0.000 0.957 77 L CA -1.983 52.873 54.840 0.026 0.000 0.836 77 L CB 2.828 44.901 42.059 0.024 0.000 1.324 77 L HN 0.274 nan 8.230 nan 0.000 0.406 78 P HA 0.265 nan 4.420 nan 0.000 0.282 78 P C -1.164 176.147 177.300 0.018 0.000 1.262 78 P CA -0.243 62.866 63.100 0.015 0.000 0.773 78 P CB 0.912 32.620 31.700 0.013 0.000 0.879 79 L N 3.268 124.503 121.223 0.020 0.000 2.264 79 L HA 0.228 4.568 4.340 0.000 0.000 0.289 79 L C 1.922 178.809 176.870 0.028 0.000 1.044 79 L CA -0.390 54.465 54.840 0.024 0.000 0.807 79 L CB 1.323 43.395 42.059 0.021 0.000 1.192 79 L HN 0.438 nan 8.230 nan 0.000 0.425 80 T N -1.251 113.326 114.554 0.038 0.000 3.023 80 T HA 0.166 4.516 4.350 0.000 0.000 0.266 80 T C 0.746 175.467 174.700 0.035 0.000 1.093 80 T CA 0.461 62.587 62.100 0.043 0.000 1.129 80 T CB 0.208 69.115 68.868 0.065 0.000 0.899 80 T HN 0.693 nan 8.240 nan 0.000 0.491 81 G N -0.357 108.463 108.800 0.034 0.000 2.703 81 G HA2 0.535 4.496 3.960 0.000 0.000 0.294 81 G HA3 0.535 4.496 3.960 0.000 0.000 0.294 81 G C -2.103 172.812 174.900 0.025 0.000 1.451 81 G CA -0.643 44.474 45.100 0.027 0.000 0.869 81 G HN 0.265 nan 8.290 nan 0.000 0.516 82 V N 1.302 121.228 119.914 0.019 0.000 2.610 82 V HA 0.544 4.664 4.120 0.000 0.000 0.298 82 V C -1.175 174.927 176.094 0.013 0.000 1.067 82 V CA -0.906 61.404 62.300 0.017 0.000 0.894 82 V CB 1.770 33.601 31.823 0.014 0.000 1.015 82 V HN 0.711 nan 8.190 nan 0.000 0.432 83 E N 3.213 123.421 120.200 0.013 0.000 2.210 83 E HA 0.732 5.082 4.350 0.000 0.000 0.266 83 E C -1.323 175.280 176.600 0.004 0.000 0.883 83 E CA -0.443 55.962 56.400 0.008 0.000 0.761 83 E CB 2.771 32.476 29.700 0.009 0.000 1.156 83 E HN 0.411 nan 8.360 nan 0.000 0.412 84 V N 3.153 123.067 119.914 0.000 0.000 2.686 84 V HA 0.489 4.609 4.120 0.000 0.000 0.306 84 V C -0.256 175.833 176.094 -0.008 0.000 1.065 84 V CA -0.798 61.499 62.300 -0.006 0.000 0.894 84 V CB 2.478 34.298 31.823 -0.005 0.000 1.004 84 V HN 0.466 nan 8.190 nan 0.000 0.424 85 R N 2.911 123.401 120.500 -0.016 0.000 2.575 85 R HA 0.811 5.151 4.340 0.000 0.000 0.293 85 R C -2.049 174.237 176.300 -0.024 0.000 0.983 85 R CA -0.416 55.674 56.100 -0.015 0.000 0.887 85 R CB 2.220 32.512 30.300 -0.014 0.000 1.184 85 R HN 0.531 nan 8.270 nan 0.000 0.445 86 V N 4.325 124.230 119.914 -0.015 0.000 2.409 86 V HA 0.378 4.498 4.120 0.000 0.000 0.290 86 V C -0.591 175.501 176.094 -0.003 0.000 1.017 86 V CA -0.665 61.626 62.300 -0.015 0.000 0.841 86 V CB 1.555 33.374 31.823 -0.007 0.000 1.003 86 V HN 0.807 nan 8.190 nan 0.000 0.426 87 E N 3.197 123.398 120.200 0.001 0.000 2.299 87 E HA 0.611 4.961 4.350 0.000 0.000 0.265 87 E C -1.341 175.281 176.600 0.036 0.000 0.911 87 E CA -1.139 55.271 56.400 0.018 0.000 0.789 87 E CB 3.076 32.788 29.700 0.020 0.000 1.246 87 E HN 0.430 nan 8.360 nan 0.000 0.427 88 L N 2.352 123.597 121.223 0.037 0.000 2.289 88 L HA 0.352 4.692 4.340 0.000 0.000 0.285 88 L C -1.333 175.568 176.870 0.051 0.000 1.049 88 L CA -0.126 54.741 54.840 0.045 0.000 0.804 88 L CB 0.657 42.736 42.059 0.033 0.000 1.195 88 L HN 0.478 nan 8.230 nan 0.000 0.428 89 L N 6.416 127.678 121.223 0.065 0.000 2.445 89 L HA 0.356 4.696 4.340 0.000 0.000 0.252 89 L C 1.171 178.067 176.870 0.043 0.000 1.105 89 L CA -0.503 54.373 54.840 0.060 0.000 0.943 89 L CB 0.791 42.902 42.059 0.088 0.000 1.277 89 L HN 0.770 nan 8.230 nan 0.000 0.465 90 K N 1.611 122.030 120.400 0.032 0.000 2.032 90 K HA -0.288 4.032 4.320 0.000 0.000 0.218 90 K C 2.103 178.714 176.600 0.018 0.000 1.054 90 K CA 2.198 58.498 56.287 0.023 0.000 0.941 90 K CB -0.076 32.434 32.500 0.018 0.000 0.720 90 K HN 0.709 nan 8.250 nan 0.000 0.449 91 A N 1.460 124.289 122.820 0.015 0.000 1.903 91 A HA -0.244 4.076 4.320 0.000 0.000 0.219 91 A C 1.796 179.382 177.584 0.003 0.000 1.191 91 A CA 2.148 54.190 52.037 0.008 0.000 0.638 91 A CB -0.496 18.507 19.000 0.006 0.000 0.823 91 A HN 0.364 nan 8.150 nan 0.000 0.451 92 E N -0.583 119.620 120.200 0.004 0.000 2.489 92 E HA 0.130 4.480 4.350 0.000 0.000 0.193 92 E C -0.119 176.483 176.600 0.003 0.000 1.057 92 E CA 0.092 56.487 56.400 -0.009 0.000 0.866 92 E CB -0.105 29.578 29.700 -0.028 0.000 0.916 92 E HN 0.537 nan 8.360 nan 0.000 0.500 93 K N 0.855 121.265 120.400 0.018 0.000 3.451 93 K HA -0.255 4.065 4.320 0.000 0.000 0.273 93 K C -0.563 176.062 176.600 0.042 0.000 0.944 93 K CA 0.432 56.735 56.287 0.027 0.000 0.734 93 K CB -1.032 31.479 32.500 0.018 0.000 1.437 93 K HN 0.103 nan 8.250 nan 0.000 0.454 94 R N -0.505 120.033 120.500 0.064 0.000 2.707 94 R HA 0.508 4.848 4.340 0.000 0.000 0.272 94 R C -0.948 175.436 176.300 0.140 0.000 1.011 94 R CA -0.924 55.243 56.100 0.112 0.000 0.893 94 R CB 2.260 32.635 30.300 0.125 0.000 1.233 94 R HN -0.006 nan 8.270 nan 0.000 0.464 95 V N 2.316 122.326 119.914 0.160 0.000 2.483 95 V HA 0.519 4.639 4.120 0.000 0.000 0.295 95 V C -0.163 176.017 176.094 0.143 0.000 1.035 95 V CA -0.630 61.740 62.300 0.117 0.000 0.896 95 V CB 1.681 33.551 31.823 0.078 0.000 0.986 95 V HN 0.590 nan 8.190 nan 0.000 0.447 96 R N 3.475 124.009 120.500 0.056 0.000 2.637 96 R HA 0.768 5.108 4.340 0.000 0.000 0.291 96 R C -1.812 174.385 176.300 -0.172 0.000 0.963 96 R CA -0.674 55.341 56.100 -0.143 0.000 0.901 96 R CB 1.635 31.901 30.300 -0.056 0.000 1.160 96 R HN 0.620 nan 8.270 nan 0.000 0.457 97 I N 2.417 122.816 120.570 -0.285 0.000 2.499 97 I HA 0.298 4.468 4.170 0.000 0.000 0.288 97 I C -0.801 175.208 176.117 -0.180 0.000 1.048 97 I CA -0.229 60.970 61.300 -0.167 0.000 1.062 97 I CB 2.212 40.144 38.000 -0.114 0.000 1.238 97 I HN 0.561 nan 8.210 nan 0.000 0.426 98 E N 4.575 124.711 120.200 -0.107 0.000 2.222 98 E HA 0.857 5.207 4.350 0.000 0.000 0.267 98 E C -1.184 175.394 176.600 -0.037 0.000 0.884 98 E CA -1.012 55.343 56.400 -0.075 0.000 0.764 98 E CB 2.435 32.101 29.700 -0.056 0.000 1.169 98 E HN 0.618 nan 8.360 nan 0.000 0.413 99 A N 2.152 124.961 122.820 -0.019 0.000 2.455 99 A HA 0.654 4.974 4.320 0.000 0.000 0.300 99 A C -0.862 176.733 177.584 0.019 0.000 1.040 99 A CA -0.622 51.413 52.037 -0.002 0.000 0.697 99 A CB 1.860 20.857 19.000 -0.006 0.000 1.265 99 A HN 0.442 nan 8.150 nan 0.000 0.407 100 T N 1.799 116.367 114.554 0.024 0.000 2.840 100 T HA 0.566 4.916 4.350 0.000 0.000 0.287 100 T C -0.654 174.068 174.700 0.037 0.000 0.991 100 T CA -0.321 61.805 62.100 0.043 0.000 0.964 100 T CB 1.212 70.108 68.868 0.046 0.000 0.954 100 T HN 0.552 nan 8.240 nan 0.000 0.438 101 V N 4.009 123.947 119.914 0.041 0.000 2.628 101 V HA 0.599 4.719 4.120 0.000 0.000 0.306 101 V C -0.209 175.911 176.094 0.045 0.000 1.045 101 V CA -0.928 61.393 62.300 0.035 0.000 0.905 101 V CB 2.004 33.842 31.823 0.026 0.000 0.997 101 V HN 0.726 nan 8.190 nan 0.000 0.436 102 K N 1.620 122.047 120.400 0.045 0.000 2.375 102 K HA 0.811 5.131 4.320 0.000 0.000 0.249 102 K C -0.786 175.849 176.600 0.058 0.000 0.942 102 K CA -0.586 55.736 56.287 0.059 0.000 0.806 102 K CB 2.439 34.977 32.500 0.062 0.000 1.227 102 K HN 0.752 nan 8.250 nan 0.000 0.430 103 T N 0.474 115.070 114.554 0.070 0.000 2.739 103 T HA 0.313 4.663 4.350 0.000 0.000 0.303 103 T C -1.949 172.793 174.700 0.070 0.000 1.389 103 T CA -0.776 61.359 62.100 0.058 0.000 1.001 103 T CB 1.456 70.341 68.868 0.028 0.000 1.436 103 T HN 0.529 nan 8.240 nan 0.000 0.500 104 K N 1.507 121.926 120.400 0.030 0.000 2.572 104 K HA 0.746 5.066 4.320 0.000 0.000 0.244 104 K C -1.101 175.463 176.600 -0.059 0.000 0.965 104 K CA -0.440 55.828 56.287 -0.033 0.000 0.943 104 K CB 0.674 33.163 32.500 -0.019 0.000 1.154 104 K HN 0.816 nan 8.250 nan 0.000 0.447 105 A N 3.154 125.925 122.820 -0.081 0.000 2.483 105 A HA 0.276 4.596 4.320 0.000 0.000 0.306 105 A C -0.585 176.941 177.584 -0.097 0.000 1.137 105 A CA -0.624 51.367 52.037 -0.078 0.000 0.626 105 A CB 0.773 19.742 19.000 -0.053 0.000 1.352 105 A HN 0.631 nan 8.150 nan 0.000 0.508 106 E N -0.318 119.820 120.200 -0.103 0.000 2.478 106 E HA 0.205 4.555 4.350 0.000 0.000 0.194 106 E C 0.179 176.683 176.600 -0.159 0.000 1.045 106 E CA 1.003 57.330 56.400 -0.122 0.000 0.868 106 E CB 0.531 30.162 29.700 -0.116 0.000 0.885 106 E HN 0.469 nan 8.360 nan 0.000 0.505 107 T N -0.818 113.633 114.554 -0.172 0.000 2.906 107 T HA 0.575 4.925 4.350 0.000 0.000 0.295 107 T C 0.034 174.666 174.700 -0.113 0.000 1.075 107 T CA -0.541 61.440 62.100 -0.197 0.000 1.005 107 T CB 1.487 70.124 68.868 -0.384 0.000 1.136 107 T HN 0.149 nan 8.240 nan 0.000 0.498 108 G N 0.037 108.780 108.800 -0.096 0.000 2.651 108 G HA2 0.428 4.388 3.960 0.000 0.000 0.260 108 G HA3 0.428 4.388 3.960 0.000 0.000 0.260 108 G C 0.633 175.509 174.900 -0.040 0.000 1.216 108 G CA -0.149 44.914 45.100 -0.062 0.000 0.913 108 G HN 0.891 nan 8.290 nan 0.000 0.535 109 V N -2.160 117.739 119.914 -0.025 0.000 3.006 109 V HA 0.300 4.420 4.120 0.000 0.000 0.357 109 V C 1.109 177.196 176.094 -0.012 0.000 1.377 109 V CA -0.099 62.196 62.300 -0.009 0.000 1.198 109 V CB 0.007 31.834 31.823 0.007 0.000 1.216 109 V HN 0.555 nan 8.190 nan 0.000 0.520 110 E N 0.608 120.789 120.200 -0.031 0.000 2.153 110 E HA -0.115 4.235 4.350 0.000 0.000 0.194 110 E C 1.946 178.530 176.600 -0.026 0.000 0.988 110 E CA 1.628 58.005 56.400 -0.039 0.000 0.811 110 E CB -0.261 29.389 29.700 -0.083 0.000 0.746 110 E HN 0.426 nan 8.360 nan 0.000 0.466 111 M N 0.303 119.891 119.600 -0.020 0.000 2.156 111 M HA -0.073 4.407 4.480 0.000 0.000 0.264 111 M C 1.839 178.136 176.300 -0.004 0.000 1.067 111 M CA 1.416 56.709 55.300 -0.012 0.000 1.131 111 M CB -0.738 31.859 32.600 -0.005 0.000 1.368 111 M HN -0.017 nan 8.290 nan 0.000 0.416 112 E N 0.672 120.873 120.200 0.001 0.000 2.085 112 E HA -0.093 4.257 4.350 0.000 0.000 0.194 112 E C 2.119 178.722 176.600 0.005 0.000 0.994 112 E CA 1.774 58.177 56.400 0.005 0.000 0.801 112 E CB -0.475 29.231 29.700 0.010 0.000 0.743 112 E HN 0.505 nan 8.360 nan 0.000 0.453 113 A N 0.319 123.142 122.820 0.006 0.000 1.897 113 A HA -0.123 4.197 4.320 0.000 0.000 0.215 113 A C 2.083 179.669 177.584 0.003 0.000 1.181 113 A CA 1.225 53.268 52.037 0.009 0.000 0.620 113 A CB -0.285 18.727 19.000 0.020 0.000 0.821 113 A HN 0.111 nan 8.150 nan 0.000 0.443 114 M N -0.125 119.474 119.600 -0.001 0.000 2.117 114 M HA -0.106 4.374 4.480 0.000 0.000 0.262 114 M C 2.141 178.437 176.300 -0.006 0.000 1.065 114 M CA 2.053 57.350 55.300 -0.005 0.000 1.114 114 M CB -1.794 30.800 32.600 -0.011 0.000 1.361 114 M HN 0.444 nan 8.290 nan 0.000 0.408 115 T N 0.778 115.329 114.554 -0.005 0.000 2.867 115 T HA 0.005 4.355 4.350 0.000 0.000 0.268 115 T C 1.891 176.589 174.700 -0.004 0.000 1.057 115 T CA 1.262 63.360 62.100 -0.005 0.000 1.136 115 T CB -0.289 68.577 68.868 -0.003 0.000 0.874 115 T HN 0.460 nan 8.240 nan 0.000 0.466 116 A N 0.843 123.662 122.820 -0.003 0.000 1.883 116 A HA -0.161 4.159 4.320 0.000 0.000 0.217 116 A C 2.677 180.256 177.584 -0.009 0.000 1.186 116 A CA 1.693 53.728 52.037 -0.003 0.000 0.624 116 A CB -1.336 17.663 19.000 -0.001 0.000 0.822 116 A HN 0.638 nan 8.150 nan 0.000 0.444 117 C N -1.245 118.046 119.300 -0.015 0.000 2.476 117 C HA 0.155 4.615 4.460 0.000 0.000 0.278 117 C C 3.334 178.312 174.990 -0.019 0.000 1.274 117 C CA 0.540 59.541 59.018 -0.028 0.000 1.713 117 C CB -1.384 26.330 27.740 -0.044 0.000 2.039 117 C HN 0.715 nan 8.230 nan 0.000 0.484 118 A N 0.502 123.314 122.820 -0.012 0.000 1.892 118 A HA -0.161 4.159 4.320 0.000 0.000 0.218 118 A C 2.295 179.878 177.584 -0.001 0.000 1.188 118 A CA 2.426 54.458 52.037 -0.007 0.000 0.631 118 A CB -0.888 18.107 19.000 -0.008 0.000 0.822 118 A HN 0.375 nan 8.150 nan 0.000 0.447 119 V N -0.403 119.511 119.914 0.001 0.000 2.427 119 V HA -0.189 3.931 4.120 0.000 0.000 0.248 119 V C 3.021 179.124 176.094 0.015 0.000 1.051 119 V CA 1.765 64.070 62.300 0.008 0.000 1.048 119 V CB -1.070 30.757 31.823 0.007 0.000 0.666 119 V HN 0.639 nan 8.190 nan 0.000 0.456 120 A N 0.019 122.844 122.820 0.008 0.000 1.902 120 A HA -0.120 4.200 4.320 0.000 0.000 0.217 120 A C 2.428 180.025 177.584 0.021 0.000 1.181 120 A CA 2.063 54.106 52.037 0.009 0.000 0.623 120 A CB -0.730 18.268 19.000 -0.004 0.000 0.818 120 A HN 0.552 nan 8.150 nan 0.000 0.443 121 A N -0.124 122.707 122.820 0.018 0.000 1.858 121 A HA -0.068 4.252 4.320 0.000 0.000 0.216 121 A C 2.140 179.768 177.584 0.073 0.000 1.190 121 A CA 1.499 53.559 52.037 0.039 0.000 0.617 121 A CB -0.749 18.265 19.000 0.024 0.000 0.827 121 A HN 0.468 nan 8.150 nan 0.000 0.443 122 L N -0.409 120.847 121.223 0.054 0.000 2.129 122 L HA -0.225 4.115 4.340 0.000 0.000 0.212 122 L C 2.697 179.645 176.870 0.130 0.000 1.087 122 L CA 1.826 56.714 54.840 0.080 0.000 0.757 122 L CB -0.772 41.311 42.059 0.040 0.000 0.896 122 L HN 0.405 nan 8.230 nan 0.000 0.434 123 T N -1.188 113.416 114.554 0.083 0.000 2.857 123 T HA -0.093 4.257 4.350 0.000 0.000 0.266 123 T C 2.003 176.744 174.700 0.069 0.000 1.048 123 T CA 0.970 63.110 62.100 0.067 0.000 1.139 123 T CB -0.084 68.807 68.868 0.039 0.000 0.874 123 T HN 0.057 nan 8.240 nan 0.000 0.455 124 V N 0.788 120.748 119.914 0.077 0.000 2.255 124 V HA -0.207 3.913 4.120 0.000 0.000 0.247 124 V C 2.044 178.186 176.094 0.080 0.000 1.051 124 V CA 1.734 64.074 62.300 0.067 0.000 1.018 124 V CB -0.768 31.099 31.823 0.074 0.000 0.641 124 V HN 0.478 nan 8.190 nan 0.000 0.445 125 Y N 1.445 121.753 120.300 0.013 0.000 2.114 125 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 125 Y C 2.379 178.285 175.900 0.010 0.000 1.165 125 Y CA 2.315 60.423 58.100 0.014 0.000 1.148 125 Y CB -0.469 38.000 38.460 0.014 0.000 0.972 125 Y HN 0.441 nan 8.280 nan 0.000 0.504 126 D N -0.666 119.769 120.400 0.058 0.000 2.117 126 D HA -0.195 4.445 4.640 0.000 0.000 0.197 126 D C 1.889 178.137 176.300 -0.087 0.000 0.987 126 D CA 1.735 55.720 54.000 -0.025 0.000 0.829 126 D CB -0.132 40.699 40.800 0.052 0.000 0.961 126 D HN 0.264 nan 8.370 nan 0.000 0.460 127 M N -0.372 119.199 119.600 -0.048 0.000 2.549 127 M HA 0.026 4.506 4.480 0.000 0.000 0.260 127 M C 1.237 177.492 176.300 -0.075 0.000 1.076 127 M CA 0.837 56.109 55.300 -0.047 0.000 1.090 127 M CB -0.207 32.383 32.600 -0.018 0.000 1.418 127 M HN 0.219 nan 8.290 nan 0.000 0.486 128 L N -0.858 120.288 121.223 -0.129 0.000 3.039 128 L HA 0.064 4.404 4.340 0.000 0.000 0.269 128 L C 1.941 178.683 176.870 -0.214 0.000 1.169 128 L CA -0.084 54.676 54.840 -0.132 0.000 0.986 128 L CB -0.026 41.983 42.059 -0.084 0.000 1.377 128 L HN 0.234 nan 8.230 nan 0.000 0.575 129 K N 1.380 121.552 120.400 -0.382 0.000 2.281 129 K HA -0.094 4.226 4.320 0.000 0.000 0.203 129 K C 1.830 178.302 176.600 -0.213 0.000 1.046 129 K CA 1.377 57.388 56.287 -0.459 0.000 0.938 129 K CB -0.230 31.840 32.500 -0.717 0.000 0.737 129 K HN 0.179 nan 8.250 nan 0.000 0.458 130 A N 1.363 124.094 122.820 -0.148 0.000 1.972 130 A HA -0.026 4.294 4.320 0.000 0.000 0.219 130 A C 2.376 179.921 177.584 -0.065 0.000 1.169 130 A CA 1.680 53.666 52.037 -0.084 0.000 0.635 130 A CB -0.566 18.395 19.000 -0.064 0.000 0.810 130 A HN 0.547 nan 8.150 nan 0.000 0.446 131 A N -1.590 121.186 122.820 -0.072 0.000 1.887 131 A HA 0.392 4.712 4.320 0.000 0.000 0.212 131 A C 1.034 178.594 177.584 -0.040 0.000 1.198 131 A CA 1.123 53.132 52.037 -0.047 0.000 0.628 131 A CB 0.088 19.065 19.000 -0.040 0.000 0.847 131 A HN 0.389 nan 8.150 nan 0.000 0.449 132 S N -0.689 114.976 115.700 -0.057 0.000 2.776 132 S HA 0.326 4.797 4.470 0.000 0.000 0.284 132 S C -0.066 174.512 174.600 -0.037 0.000 1.160 132 S CA -0.626 57.558 58.200 -0.027 0.000 1.051 132 S CB 1.673 64.872 63.200 -0.002 0.000 1.037 132 S HN 0.385 nan 8.310 nan 0.000 0.485 133 K N 1.714 122.112 120.400 -0.002 0.000 2.365 133 K HA 0.007 4.327 4.320 0.000 0.000 0.199 133 K C 1.859 178.575 176.600 0.193 0.000 1.045 133 K CA 0.685 57.007 56.287 0.058 0.000 0.962 133 K CB -0.006 32.535 32.500 0.068 0.000 0.759 133 K HN 0.703 nan 8.250 nan 0.000 0.469 134 G N 0.961 109.837 108.800 0.127 0.000 2.920 134 G HA2 -0.003 3.957 3.960 0.000 0.000 0.208 134 G HA3 -0.003 3.957 3.960 0.000 0.000 0.208 134 G C 0.445 175.439 174.900 0.157 0.000 1.159 134 G CA -0.229 44.947 45.100 0.127 0.000 0.784 134 G HN 0.064 nan 8.290 nan 0.000 0.535 135 L N 0.944 122.297 121.223 0.217 0.000 2.573 135 L HA 0.115 4.455 4.340 0.000 0.000 0.290 135 L C 0.006 177.001 176.870 0.209 0.000 1.247 135 L CA 0.032 55.003 54.840 0.219 0.000 0.876 135 L CB 0.641 42.859 42.059 0.265 0.000 1.123 135 L HN -0.157 nan 8.230 nan 0.000 0.505 136 V N 4.184 124.172 119.914 0.123 0.000 2.769 136 V HA 0.407 4.527 4.120 0.000 0.000 0.312 136 V C 0.089 176.220 176.094 0.063 0.000 1.061 136 V CA -0.539 61.796 62.300 0.058 0.000 0.931 136 V CB 2.239 34.086 31.823 0.040 0.000 1.010 136 V HN 0.468 nan 8.190 nan 0.000 0.433 137 I N 3.372 123.952 120.570 0.017 0.000 2.287 137 I HA 0.196 4.366 4.170 0.000 0.000 0.290 137 I C 1.327 177.475 176.117 0.052 0.000 1.069 137 I CA 0.082 61.406 61.300 0.039 0.000 1.237 137 I CB 1.498 39.494 38.000 -0.007 0.000 1.418 137 I HN 0.845 nan 8.210 nan 0.000 0.481 138 S N 4.729 120.489 115.700 0.100 0.000 2.456 138 S HA 0.146 4.616 4.470 0.000 0.000 0.224 138 S C 0.700 175.372 174.600 0.121 0.000 1.035 138 S CA 0.145 58.401 58.200 0.094 0.000 0.940 138 S CB 0.325 63.573 63.200 0.080 0.000 0.799 138 S HN 0.640 nan 8.310 nan 0.000 0.508 139 Q N 0.929 120.852 119.800 0.205 0.000 2.309 139 Q HA 0.471 4.811 4.340 0.000 0.000 0.254 139 Q C -1.990 174.111 176.000 0.168 0.000 0.938 139 Q CA -0.252 55.680 55.803 0.215 0.000 0.789 139 Q CB 2.468 31.403 28.738 0.328 0.000 1.313 139 Q HN 0.209 nan 8.270 nan 0.000 0.438 140 V N 3.939 123.908 119.914 0.092 0.000 2.350 140 V HA 0.576 4.696 4.120 0.000 0.000 0.285 140 V C -0.268 175.860 176.094 0.056 0.000 1.014 140 V CA -0.537 61.791 62.300 0.046 0.000 0.831 140 V CB 1.233 33.069 31.823 0.022 0.000 1.000 140 V HN 0.681 nan 8.190 nan 0.000 0.433 141 R N 3.772 124.311 120.500 0.065 0.000 2.774 141 R HA 0.798 5.138 4.340 0.000 0.000 0.272 141 R C -1.599 174.760 176.300 0.097 0.000 1.000 141 R CA -1.072 55.080 56.100 0.087 0.000 0.906 141 R CB 1.816 32.192 30.300 0.127 0.000 1.227 141 R HN 0.419 nan 8.270 nan 0.000 0.468 142 L N 1.925 123.223 121.223 0.125 0.000 2.326 142 L HA 0.311 4.651 4.340 0.000 0.000 0.278 142 L C -0.055 177.017 176.870 0.336 0.000 1.092 142 L CA -0.159 54.786 54.840 0.174 0.000 0.810 142 L CB 1.131 43.236 42.059 0.077 0.000 1.153 142 L HN 0.834 nan 8.230 nan 0.000 0.439 143 L N 3.968 125.363 121.223 0.286 0.000 2.388 143 L HA 0.271 4.611 4.340 0.000 0.000 0.209 143 L C 0.304 177.360 176.870 0.311 0.000 1.061 143 L CA -0.042 54.947 54.840 0.249 0.000 0.834 143 L CB -0.008 42.141 42.059 0.149 0.000 1.029 143 L HN 0.645 nan 8.230 nan 0.000 0.473 144 H N 0.170 119.392 119.070 0.253 0.000 3.042 144 H HA 0.394 4.950 4.556 0.000 0.000 0.346 144 H C -1.822 173.672 175.328 0.276 0.000 1.294 144 H CA -0.658 55.540 56.048 0.249 0.000 1.141 144 H CB 2.569 32.388 29.762 0.095 0.000 1.872 144 H HN -0.194 nan 8.280 nan 0.000 0.541 145 K N 2.427 122.434 120.400 -0.655 0.000 2.568 145 K HA 0.663 4.983 4.320 0.000 0.000 0.273 145 K C -2.245 174.048 176.600 -0.513 0.000 0.951 145 K CA -0.226 55.811 56.287 -0.416 0.000 0.854 145 K CB 2.485 34.933 32.500 -0.087 0.000 1.424 145 K HN 0.730 nan 8.250 nan 0.000 0.427 146 A N 0.870 123.563 122.820 -0.211 0.000 2.612 146 A HA 0.851 5.171 4.320 0.000 0.000 0.293 146 A C -0.691 176.909 177.584 0.027 0.000 1.075 146 A CA -0.152 51.863 52.037 -0.036 0.000 0.680 146 A CB 1.567 20.622 19.000 0.091 0.000 1.279 146 A HN 1.314 nan 8.150 nan 0.000 0.411 147 G N -0.549 108.282 108.800 0.051 0.000 2.841 147 G HA2 0.639 4.599 3.960 0.000 0.000 0.684 147 G HA3 0.639 4.599 3.960 0.000 0.000 0.684 147 G C 0.924 175.834 174.900 0.017 0.000 1.273 147 G CA 0.710 45.840 45.100 0.050 0.000 0.811 147 G HN 3.058 nan 8.290 nan 0.000 0.631 148 G N 1.383 110.189 108.800 0.010 0.000 2.539 148 G HA2 -0.133 3.827 3.960 0.000 0.000 0.256 148 G HA3 -0.133 3.827 3.960 0.000 0.000 0.256 148 G C 1.306 176.207 174.900 0.001 0.000 1.233 148 G CA 1.020 46.114 45.100 -0.010 0.000 0.936 148 G HN 1.697 nan 8.290 nan 0.000 0.571 149 K N -0.373 120.021 120.400 -0.010 0.000 2.001 149 K HA -0.074 4.246 4.320 0.000 0.000 0.214 149 K C 2.763 179.369 176.600 0.011 0.000 1.050 149 K CA 2.427 58.713 56.287 -0.003 0.000 0.934 149 K CB -0.526 31.966 32.500 -0.014 0.000 0.718 149 K HN 0.381 nan 8.250 nan 0.000 0.443 150 S N -0.160 115.547 115.700 0.012 0.000 2.461 150 S HA 0.109 4.579 4.470 0.000 0.000 0.228 150 S C 0.735 175.371 174.600 0.059 0.000 1.005 150 S CA 0.476 58.696 58.200 0.034 0.000 0.942 150 S CB -0.067 63.148 63.200 0.026 0.000 0.776 150 S HN 0.744 nan 8.310 nan 0.000 0.514 151 G N 1.624 110.453 108.800 0.048 0.000 2.692 151 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 151 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 151 G C -0.404 174.549 174.900 0.090 0.000 1.340 151 G CA -0.327 44.811 45.100 0.064 0.000 0.896 151 G HN 0.413 nan 8.290 nan 0.000 0.570 152 E N -0.916 119.346 120.200 0.103 0.000 2.765 152 E HA 0.223 4.573 4.350 0.000 0.000 0.256 152 E C -0.227 176.468 176.600 0.158 0.000 0.935 152 E CA 0.982 57.464 56.400 0.135 0.000 0.954 152 E CB 0.159 29.961 29.700 0.170 0.000 0.908 152 E HN 0.632 nan 8.360 nan 0.000 0.500 153 W N 4.596 125.862 121.300 -0.057 0.000 2.819 153 W HA 0.513 5.173 4.660 0.000 0.000 0.337 153 W C -1.049 175.498 176.519 0.047 0.000 1.077 153 W CA -0.945 56.385 57.345 -0.025 0.000 1.226 153 W CB 1.162 30.581 29.460 -0.068 0.000 1.419 153 W HN 0.394 nan 8.180 nan 0.000 0.502 154 R N 4.513 124.416 120.500 -0.996 0.000 2.673 154 R HA 0.453 4.793 4.340 0.000 0.000 0.281 154 R C -0.072 175.466 176.300 -1.271 0.000 0.991 154 R CA -0.873 54.756 56.100 -0.785 0.000 0.896 154 R CB 1.871 31.994 30.300 -0.295 0.000 1.201 154 R HN 0.736 nan 8.270 nan 0.000 0.457 155 R N 0.000 120.024 120.500 -0.793 0.000 2.786 155 R HA 0.000 4.340 4.340 0.000 0.000 0.208 155 R CA 0.000 55.820 56.100 -0.467 0.000 0.921 155 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535