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 2dxq_1_A DATA FIRST_RESID 4 DATA SEQUENCE DAISLRAAGP GDLPGLLELY QVLNPSDPEL TTQEAGAVFA AXLAQPGLTI DATA SEQUENCE FVATENGKPV ATATLLIVPN LTRAARPYAF IENVVTLEAR RGRGYGRTVV DATA SEQUENCE RHAIETAFGA NCYKVXLLTG RHDPAVHAFY ESCGFVQNKT GFQIRQD 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.306 176.300 0.011 0.000 2.045 4 D CA 0.000 54.006 54.000 0.010 0.000 0.868 4 D CB 0.000 40.808 40.800 0.013 0.000 0.688 5 A N 0.394 123.224 122.820 0.017 0.000 1.968 5 A HA 0.233 4.556 4.320 0.004 0.000 0.217 5 A C 1.022 178.626 177.584 0.033 0.000 1.169 5 A CA 0.957 53.007 52.037 0.022 0.000 0.638 5 A CB -0.038 18.979 19.000 0.028 0.000 0.812 5 A HN 0.415 nan 8.150 nan 0.000 0.446 6 I N -0.731 119.865 120.570 0.045 0.000 2.499 6 I HA 0.439 4.611 4.170 0.004 0.000 0.288 6 I C -0.326 175.817 176.117 0.043 0.000 1.048 6 I CA -0.270 61.072 61.300 0.071 0.000 1.062 6 I CB 2.188 40.271 38.000 0.138 0.000 1.238 6 I HN 0.106 nan 8.210 nan 0.000 0.426 7 S N 5.529 121.243 115.700 0.023 0.000 2.685 7 S HA 0.861 5.334 4.470 0.004 0.000 0.282 7 S C -1.834 172.762 174.600 -0.007 0.000 1.159 7 S CA -0.508 57.696 58.200 0.006 0.000 0.833 7 S CB 1.961 65.160 63.200 -0.002 0.000 1.151 7 S HN 0.460 nan 8.310 nan 0.000 0.485 8 L N 2.832 124.035 121.223 -0.033 0.000 2.505 8 L HA 0.823 5.165 4.340 0.004 0.000 0.266 8 L C -1.011 175.818 176.870 -0.069 0.000 0.954 8 L CA -0.097 54.698 54.840 -0.076 0.000 0.852 8 L CB 1.521 43.475 42.059 -0.175 0.000 1.282 8 L HN 0.943 nan 8.230 nan 0.000 0.403 9 R N 3.948 124.465 120.500 0.029 0.000 2.728 9 R HA 0.907 5.250 4.340 0.004 0.000 0.274 9 R C -1.344 175.117 176.300 0.269 0.000 1.030 9 R CA -0.664 55.509 56.100 0.121 0.000 0.876 9 R CB 0.894 31.237 30.300 0.072 0.000 1.259 9 R HN 0.704 nan 8.270 nan 0.000 0.468 10 A N 0.991 123.958 122.820 0.245 0.000 2.407 10 A HA 0.596 4.919 4.320 0.004 0.000 0.248 10 A C 0.391 177.994 177.584 0.032 0.000 1.082 10 A CA 0.095 52.155 52.037 0.038 0.000 0.785 10 A CB 0.219 19.177 19.000 -0.070 0.000 1.020 10 A HN 0.862 nan 8.150 nan 0.000 0.489 11 A N 1.151 123.976 122.820 0.008 0.000 2.366 11 A HA 0.649 4.972 4.320 0.004 0.000 0.249 11 A C 0.744 178.380 177.584 0.087 0.000 1.084 11 A CA 0.437 52.526 52.037 0.086 0.000 0.794 11 A CB 0.138 19.238 19.000 0.167 0.000 1.034 11 A HN 1.980 nan 8.150 nan 0.000 0.491 12 G N -0.514 108.381 108.800 0.157 0.000 2.870 12 G HA2 0.546 4.508 3.960 0.004 0.000 0.299 12 G HA3 0.546 4.508 3.960 0.004 0.000 0.299 12 G C -2.373 172.687 174.900 0.267 0.000 1.324 12 G CA -0.545 44.625 45.100 0.117 0.000 0.808 12 G HN 0.345 nan 8.290 nan 0.000 0.535 13 P HA -0.148 nan 4.420 nan 0.000 0.216 13 P C 2.009 179.451 177.300 0.236 0.000 1.167 13 P CA 2.452 65.701 63.100 0.248 0.000 0.933 13 P CB -0.048 31.715 31.700 0.106 0.000 0.793 14 G N -1.198 107.672 108.800 0.116 0.000 2.708 14 G HA2 -0.182 3.781 3.960 0.004 0.000 0.210 14 G HA3 -0.182 3.781 3.960 0.004 0.000 0.210 14 G C 0.896 175.798 174.900 0.003 0.000 1.141 14 G CA 0.462 45.591 45.100 0.048 0.000 0.788 14 G HN 0.232 nan 8.290 nan 0.000 0.531 15 D N -0.175 120.238 120.400 0.022 0.000 2.349 15 D HA 0.008 4.650 4.640 0.004 0.000 0.215 15 D C 2.235 178.391 176.300 -0.240 0.000 1.016 15 D CA -0.188 53.775 54.000 -0.061 0.000 0.870 15 D CB 0.368 41.182 40.800 0.024 0.000 0.917 15 D HN 0.233 nan 8.370 nan 0.000 0.524 16 L N 1.691 122.681 121.223 -0.390 0.000 2.012 16 L HA -0.077 4.265 4.340 0.004 0.000 0.210 16 L C -0.904 175.763 176.870 -0.338 0.000 1.073 16 L CA 2.129 56.593 54.840 -0.626 0.000 0.748 16 L CB -1.400 40.249 42.059 -0.683 0.000 0.891 16 L HN -0.067 nan 8.230 nan 0.000 0.431 17 P HA -0.125 nan 4.420 nan 0.000 0.215 17 P C 1.632 178.840 177.300 -0.153 0.000 1.157 17 P CA 1.905 64.919 63.100 -0.145 0.000 0.874 17 P CB -0.420 31.221 31.700 -0.098 0.000 0.790 18 G N -0.477 108.227 108.800 -0.160 0.000 2.418 18 G HA2 -0.215 3.748 3.960 0.004 0.000 0.217 18 G HA3 -0.215 3.748 3.960 0.004 0.000 0.217 18 G C 1.540 176.305 174.900 -0.226 0.000 1.158 18 G CA 0.470 45.473 45.100 -0.161 0.000 0.771 18 G HN 0.217 nan 8.290 nan 0.000 0.545 19 L N -0.131 120.917 121.223 -0.293 0.000 2.046 19 L HA 0.004 4.346 4.340 0.004 0.000 0.208 19 L C 2.907 179.477 176.870 -0.501 0.000 1.077 19 L CA 0.566 55.126 54.840 -0.467 0.000 0.747 19 L CB -0.321 41.479 42.059 -0.431 0.000 0.896 19 L HN 0.195 nan 8.230 nan 0.000 0.432 20 L N -0.610 120.460 121.223 -0.255 0.000 2.083 20 L HA -0.221 4.122 4.340 0.004 0.000 0.209 20 L C 2.530 179.350 176.870 -0.083 0.000 1.083 20 L CA 1.283 56.069 54.840 -0.091 0.000 0.752 20 L CB -0.536 41.486 42.059 -0.061 0.000 0.899 20 L HN 0.308 nan 8.230 nan 0.000 0.433 21 E N 0.198 120.325 120.200 -0.122 0.000 2.077 21 E HA -0.227 4.126 4.350 0.004 0.000 0.193 21 E C 2.345 178.888 176.600 -0.095 0.000 0.989 21 E CA 1.097 57.444 56.400 -0.089 0.000 0.800 21 E CB -0.175 29.470 29.700 -0.091 0.000 0.746 21 E HN 0.477 nan 8.360 nan 0.000 0.452 22 L N 0.013 121.126 121.223 -0.182 0.000 2.046 22 L HA -0.199 4.143 4.340 0.004 0.000 0.208 22 L C 2.347 179.183 176.870 -0.057 0.000 1.077 22 L CA 1.056 55.791 54.840 -0.175 0.000 0.747 22 L CB -0.423 41.455 42.059 -0.301 0.000 0.896 22 L HN 0.170 nan 8.230 nan 0.000 0.432 23 Y N 0.089 120.379 120.300 -0.018 0.000 2.439 23 Y HA -0.177 4.376 4.550 0.004 0.000 0.292 23 Y C 2.636 178.531 175.900 -0.008 0.000 1.130 23 Y CA 0.500 58.596 58.100 -0.008 0.000 1.254 23 Y CB -0.736 37.718 38.460 -0.010 0.000 1.000 23 Y HN 0.268 nan 8.280 nan 0.000 0.554 24 Q N -0.757 119.114 119.800 0.118 0.000 2.167 24 Q HA -0.107 4.236 4.340 0.004 0.000 0.202 24 Q C 2.343 178.371 176.000 0.046 0.000 0.970 24 Q CA 1.434 57.275 55.803 0.062 0.000 0.855 24 Q CB -0.210 28.545 28.738 0.028 0.000 0.911 24 Q HN 0.286 nan 8.270 nan 0.000 0.438 25 V N 0.825 120.760 119.914 0.035 0.000 2.295 25 V HA -0.252 3.870 4.120 0.004 0.000 0.246 25 V C 2.114 178.236 176.094 0.046 0.000 1.049 25 V CA 1.428 63.744 62.300 0.026 0.000 1.024 25 V CB -0.537 31.289 31.823 0.004 0.000 0.648 25 V HN 0.332 nan 8.190 nan 0.000 0.447 26 L N 0.669 121.940 121.223 0.080 0.000 1.990 26 L HA -0.110 4.233 4.340 0.004 0.000 0.213 26 L C 0.921 177.834 176.870 0.070 0.000 1.072 26 L CA 2.004 56.900 54.840 0.092 0.000 0.755 26 L CB -0.518 41.635 42.059 0.157 0.000 0.889 26 L HN 0.410 nan 8.230 nan 0.000 0.432 27 N N -0.140 118.601 118.700 0.067 0.000 2.804 27 N HA 0.268 5.011 4.740 0.004 0.000 0.251 27 N C -2.109 173.423 175.510 0.037 0.000 1.250 27 N CA -1.260 51.818 53.050 0.046 0.000 0.820 27 N CB 0.997 39.504 38.487 0.033 0.000 1.156 27 N HN 0.182 nan 8.380 nan 0.000 0.512 28 P HA -0.112 nan 4.420 nan 0.000 0.225 28 P C 1.096 178.405 177.300 0.016 0.000 1.148 28 P CA 1.083 64.197 63.100 0.022 0.000 0.779 28 P CB 0.346 32.057 31.700 0.018 0.000 0.780 29 S N -2.718 112.991 115.700 0.015 0.000 2.548 29 S HA 0.043 4.515 4.470 0.004 0.000 0.215 29 S C 0.665 175.270 174.600 0.009 0.000 0.976 29 S CA -0.329 57.876 58.200 0.009 0.000 0.908 29 S CB -0.731 62.473 63.200 0.007 0.000 0.781 29 S HN -0.068 nan 8.310 nan 0.000 0.519 30 D N 4.277 124.685 120.400 0.013 0.000 2.399 30 D HA 0.301 4.944 4.640 0.004 0.000 0.241 30 D C -2.114 174.193 176.300 0.011 0.000 1.133 30 D CA -1.194 52.813 54.000 0.011 0.000 0.890 30 D CB 0.591 41.400 40.800 0.016 0.000 1.201 30 D HN 0.254 nan 8.370 nan 0.000 0.432 31 P HA 0.064 nan 4.420 nan 0.000 0.269 31 P C -0.746 176.561 177.300 0.011 0.000 1.209 31 P CA -0.115 62.989 63.100 0.007 0.000 0.776 31 P CB 0.573 32.275 31.700 0.004 0.000 0.876 32 E N 2.047 122.252 120.200 0.008 0.000 1.893 32 E HA 0.207 4.559 4.350 0.004 0.000 0.269 32 E C -0.084 176.519 176.600 0.005 0.000 1.129 32 E CA -0.408 55.997 56.400 0.008 0.000 0.904 32 E CB -0.004 29.698 29.700 0.003 0.000 1.077 32 E HN 0.372 nan 8.360 nan 0.000 0.407 33 L N 2.877 124.106 121.223 0.010 0.000 2.490 33 L HA 0.031 4.373 4.340 0.004 0.000 0.274 33 L C 1.256 178.125 176.870 -0.002 0.000 1.201 33 L CA 0.048 54.893 54.840 0.007 0.000 0.869 33 L CB 0.025 42.093 42.059 0.015 0.000 1.123 33 L HN 0.500 nan 8.230 nan 0.000 0.484 34 T N -1.481 113.071 114.554 -0.004 0.000 2.849 34 T HA 0.090 4.442 4.350 0.004 0.000 0.284 34 T C 1.217 175.907 174.700 -0.017 0.000 1.004 34 T CA -0.548 61.545 62.100 -0.012 0.000 1.021 34 T CB 1.193 70.056 68.868 -0.008 0.000 1.013 34 T HN 0.631 nan 8.240 nan 0.000 0.527 35 T N 1.319 115.855 114.554 -0.029 0.000 2.759 35 T HA -0.154 4.198 4.350 0.004 0.000 0.269 35 T C 2.049 176.743 174.700 -0.009 0.000 1.042 35 T CA 1.775 63.852 62.100 -0.038 0.000 1.140 35 T CB -0.371 68.471 68.868 -0.045 0.000 0.864 35 T HN 0.628 nan 8.240 nan 0.000 0.455 36 Q N 1.011 120.810 119.800 -0.001 0.000 2.046 36 Q HA -0.032 4.311 4.340 0.004 0.000 0.200 36 Q C 2.331 178.341 176.000 0.017 0.000 0.975 36 Q CA 1.348 57.157 55.803 0.011 0.000 0.836 36 Q CB -0.235 28.507 28.738 0.007 0.000 0.896 36 Q HN 0.597 nan 8.270 nan 0.000 0.428 37 E N -0.232 119.975 120.200 0.012 0.000 2.153 37 E HA -0.134 4.219 4.350 0.004 0.000 0.194 37 E C 1.438 178.053 176.600 0.025 0.000 0.988 37 E CA 1.000 57.409 56.400 0.015 0.000 0.811 37 E CB -0.080 29.626 29.700 0.010 0.000 0.746 37 E HN 0.365 nan 8.360 nan 0.000 0.466 38 A N 0.488 123.323 122.820 0.026 0.000 2.238 38 A HA 0.171 4.493 4.320 0.004 0.000 0.210 38 A C 2.123 179.762 177.584 0.092 0.000 1.179 38 A CA 0.662 52.726 52.037 0.045 0.000 0.827 38 A CB -0.187 18.822 19.000 0.016 0.000 0.856 38 A HN 0.310 nan 8.150 nan 0.000 0.488 39 G N 0.197 109.047 108.800 0.084 0.000 2.418 39 G HA2 -0.017 3.945 3.960 0.004 0.000 0.217 39 G HA3 -0.017 3.945 3.960 0.004 0.000 0.217 39 G C 1.698 176.679 174.900 0.135 0.000 1.158 39 G CA 1.260 46.438 45.100 0.129 0.000 0.771 39 G HN 0.664 nan 8.290 nan 0.000 0.545 40 A N 0.106 122.976 122.820 0.084 0.000 1.877 40 A HA 0.083 4.405 4.320 0.004 0.000 0.216 40 A C 2.610 180.232 177.584 0.063 0.000 1.186 40 A CA 1.872 53.944 52.037 0.058 0.000 0.620 40 A CB -0.709 18.313 19.000 0.037 0.000 0.822 40 A HN 0.255 nan 8.150 nan 0.000 0.443 41 V N -1.175 118.787 119.914 0.080 0.000 2.358 41 V HA -0.213 3.910 4.120 0.004 0.000 0.246 41 V C 2.279 178.451 176.094 0.129 0.000 1.047 41 V CA 2.010 64.358 62.300 0.080 0.000 1.035 41 V CB -0.952 30.913 31.823 0.070 0.000 0.658 41 V HN 0.595 nan 8.190 nan 0.000 0.452 42 F N 1.683 121.641 119.950 0.013 0.000 2.126 42 F HA -0.201 4.327 4.527 0.003 0.000 0.299 42 F C 2.285 178.088 175.800 0.006 0.000 1.096 42 F CA 1.339 59.350 58.000 0.017 0.000 1.255 42 F CB -0.743 38.272 39.000 0.024 0.000 0.997 42 F HN 0.090 nan 8.300 nan 0.000 0.479 43 A N 0.632 123.424 122.820 -0.047 0.000 1.902 43 A HA 0.140 4.462 4.320 0.004 0.000 0.217 43 A C 1.858 179.361 177.584 -0.135 0.000 1.181 43 A CA 1.052 53.004 52.037 -0.141 0.000 0.623 43 A CB -1.576 17.401 19.000 -0.038 0.000 0.818 43 A HN 0.482 nan 8.150 nan 0.000 0.443 47 A N -0.102 122.632 122.820 -0.143 0.000 2.178 47 A HA 0.023 4.346 4.320 0.004 0.000 0.211 47 A C 1.027 178.569 177.584 -0.070 0.000 1.157 47 A CA 0.483 52.465 52.037 -0.092 0.000 0.780 47 A CB -0.148 18.807 19.000 -0.075 0.000 0.828 47 A HN 0.312 nan 8.150 nan 0.000 0.476 48 Q N 1.447 121.203 119.800 -0.073 0.000 2.281 48 Q HA 0.297 4.639 4.340 0.004 0.000 0.267 48 Q C -2.663 173.309 176.000 -0.046 0.000 1.053 48 Q CA -2.006 53.767 55.803 -0.051 0.000 0.905 48 Q CB 0.198 28.909 28.738 -0.045 0.000 1.195 48 Q HN 0.143 nan 8.270 nan 0.000 0.398 49 P HA 0.087 nan 4.420 nan 0.000 0.263 49 P C 0.299 177.583 177.300 -0.028 0.000 1.195 49 P CA 1.130 64.212 63.100 -0.030 0.000 0.762 49 P CB 0.681 32.367 31.700 -0.024 0.000 0.799 50 G N 2.294 111.078 108.800 -0.027 0.000 2.179 50 G HA2 -0.265 3.697 3.960 0.004 0.000 0.260 50 G HA3 -0.265 3.697 3.960 0.004 0.000 0.260 50 G C -0.164 174.726 174.900 -0.016 0.000 0.977 50 G CA -0.078 45.010 45.100 -0.021 0.000 0.641 50 G HN 0.589 nan 8.290 nan 0.000 0.533 51 L N 1.567 122.771 121.223 -0.031 0.000 2.282 51 L HA 0.777 5.120 4.340 0.004 0.000 0.288 51 L C -0.457 176.358 176.870 -0.091 0.000 1.033 51 L CA -0.369 54.449 54.840 -0.037 0.000 0.807 51 L CB 1.705 43.744 42.059 -0.034 0.000 1.209 51 L HN 0.068 nan 8.230 nan 0.000 0.423 52 T N 5.845 120.317 114.554 -0.136 0.000 2.928 52 T HA 0.494 4.846 4.350 0.004 0.000 0.296 52 T C -0.370 174.098 174.700 -0.388 0.000 1.000 52 T CA -0.296 61.596 62.100 -0.346 0.000 0.989 52 T CB 1.350 69.864 68.868 -0.591 0.000 1.005 52 T HN 0.368 nan 8.240 nan 0.000 0.442 53 I N 3.531 123.919 120.570 -0.303 0.000 2.325 53 I HA 0.404 4.576 4.170 0.004 0.000 0.291 53 I C -0.681 175.281 176.117 -0.258 0.000 1.019 53 I CA -0.520 60.705 61.300 -0.125 0.000 1.302 53 I CB 0.516 38.565 38.000 0.082 0.000 1.401 53 I HN 0.468 nan 8.210 nan 0.000 0.485 54 F N 5.931 125.962 119.950 0.134 0.000 2.422 54 F HA 0.581 5.110 4.527 0.003 0.000 0.333 54 F C 0.205 176.052 175.800 0.078 0.000 1.095 54 F CA -0.796 57.273 58.000 0.114 0.000 1.038 54 F CB 1.761 40.859 39.000 0.162 0.000 1.156 54 F HN 0.124 nan 8.300 nan 0.000 0.483 55 V N 0.061 120.117 119.914 0.235 0.000 2.735 55 V HA 0.945 5.068 4.120 0.004 0.000 0.310 55 V C -0.540 175.592 176.094 0.063 0.000 1.061 55 V CA -1.280 61.083 62.300 0.104 0.000 0.913 55 V CB 1.114 32.953 31.823 0.027 0.000 1.005 55 V HN 0.950 nan 8.190 nan 0.000 0.428 56 A N 3.115 125.944 122.820 0.015 0.000 2.301 56 A HA 0.890 5.213 4.320 0.004 0.000 0.312 56 A C 0.388 177.883 177.584 -0.149 0.000 1.182 56 A CA 0.055 52.072 52.037 -0.033 0.000 0.826 56 A CB 0.835 19.852 19.000 0.028 0.000 1.134 56 A HN 1.585 nan 8.150 nan 0.000 0.501 57 T N -0.416 114.055 114.554 -0.138 0.000 2.887 57 T HA 0.689 5.042 4.350 0.004 0.000 0.288 57 T C -0.755 173.831 174.700 -0.190 0.000 1.021 57 T CA -0.683 61.318 62.100 -0.165 0.000 1.000 57 T CB 1.761 70.579 68.868 -0.083 0.000 1.034 57 T HN 0.675 nan 8.240 nan 0.000 0.467 58 E N 1.507 121.582 120.200 -0.209 0.000 2.216 58 E HA 0.293 4.646 4.350 0.004 0.000 0.260 58 E C -0.565 175.993 176.600 -0.070 0.000 0.880 58 E CA -0.641 55.681 56.400 -0.131 0.000 0.765 58 E CB 0.528 30.110 29.700 -0.198 0.000 1.174 58 E HN 0.893 nan 8.360 nan 0.000 0.417 59 N N 3.298 121.980 118.700 -0.029 0.000 2.721 59 N HA -0.294 4.448 4.740 0.004 0.000 0.249 59 N C 0.709 176.200 175.510 -0.033 0.000 1.072 59 N CA 0.623 53.660 53.050 -0.022 0.000 0.710 59 N CB -0.981 37.495 38.487 -0.017 0.000 0.993 59 N HN 0.918 nan 8.380 nan 0.000 0.547 60 G N -0.636 108.140 108.800 -0.040 0.000 2.234 60 G HA2 -0.421 3.542 3.960 0.004 0.000 0.260 60 G HA3 -0.421 3.542 3.960 0.004 0.000 0.260 60 G C 0.094 174.959 174.900 -0.059 0.000 0.987 60 G CA 0.723 45.798 45.100 -0.041 0.000 0.625 60 G HN 0.583 nan 8.290 nan 0.000 0.532 61 K N 1.674 122.027 120.400 -0.077 0.000 2.258 61 K HA 0.467 4.790 4.320 0.004 0.000 0.284 61 K C -2.455 174.066 176.600 -0.131 0.000 1.051 61 K CA -2.050 54.180 56.287 -0.095 0.000 0.923 61 K CB 1.000 33.445 32.500 -0.092 0.000 1.046 61 K HN -0.003 nan 8.250 nan 0.000 0.474 62 P HA -0.090 nan 4.420 nan 0.000 0.263 62 P C 0.109 177.303 177.300 -0.177 0.000 1.195 62 P CA -0.050 62.964 63.100 -0.143 0.000 0.762 62 P CB 0.688 32.310 31.700 -0.130 0.000 0.799 63 V N 0.799 120.570 119.914 -0.238 0.000 3.548 63 V HA 0.703 4.825 4.120 0.004 0.000 0.279 63 V C 0.377 176.368 176.094 -0.171 0.000 1.446 63 V CA 0.347 62.488 62.300 -0.265 0.000 1.023 63 V CB -0.196 31.321 31.823 -0.511 0.000 0.820 63 V HN 0.499 nan 8.190 nan 0.000 0.438 64 A N -0.596 122.152 122.820 -0.120 0.000 2.606 64 A HA 0.861 5.184 4.320 0.004 0.000 0.293 64 A C -0.628 176.968 177.584 0.021 0.000 1.082 64 A CA 0.150 52.181 52.037 -0.010 0.000 0.685 64 A CB 1.913 20.961 19.000 0.081 0.000 1.284 64 A HN 0.348 nan 8.150 nan 0.000 0.408 65 T N -0.856 113.743 114.554 0.075 0.000 2.889 65 T HA 0.789 5.141 4.350 0.004 0.000 0.315 65 T C -1.419 173.412 174.700 0.219 0.000 1.291 65 T CA 0.382 62.558 62.100 0.128 0.000 1.028 65 T CB 1.488 70.381 68.868 0.042 0.000 1.235 65 T HN 2.366 nan 8.240 nan 0.000 0.491 66 A N 1.966 124.954 122.820 0.281 0.000 2.547 66 A HA 0.737 5.060 4.320 0.004 0.000 0.297 66 A C -0.618 177.158 177.584 0.319 0.000 1.056 66 A CA -0.680 51.545 52.037 0.313 0.000 0.688 66 A CB 1.841 21.045 19.000 0.340 0.000 1.282 66 A HN 0.734 nan 8.150 nan 0.000 0.400 67 T N 2.019 116.729 114.554 0.261 0.000 2.771 67 T HA 0.526 4.879 4.350 0.004 0.000 0.281 67 T C -0.658 174.163 174.700 0.201 0.000 0.982 67 T CA -0.196 62.021 62.100 0.196 0.000 0.978 67 T CB 0.949 69.906 68.868 0.148 0.000 0.930 67 T HN 0.664 nan 8.240 nan 0.000 0.447 68 L N 4.851 126.187 121.223 0.189 0.000 2.295 68 L HA 0.631 4.974 4.340 0.004 0.000 0.285 68 L C -1.336 175.603 176.870 0.116 0.000 1.035 68 L CA -0.502 54.452 54.840 0.191 0.000 0.806 68 L CB 0.621 42.852 42.059 0.287 0.000 1.214 68 L HN 0.582 nan 8.230 nan 0.000 0.426 69 L N 6.900 128.204 121.223 0.135 0.000 2.342 69 L HA 0.521 4.864 4.340 0.004 0.000 0.276 69 L C -0.646 176.274 176.870 0.083 0.000 0.997 69 L CA -0.361 54.549 54.840 0.116 0.000 0.838 69 L CB 1.357 43.523 42.059 0.178 0.000 1.224 69 L HN 0.530 nan 8.230 nan 0.000 0.416 70 I N 3.724 124.303 120.570 0.015 0.000 2.359 70 I HA 0.435 4.608 4.170 0.004 0.000 0.294 70 I C -0.396 175.655 176.117 -0.111 0.000 0.987 70 I CA -0.780 60.487 61.300 -0.056 0.000 1.225 70 I CB 2.006 39.984 38.000 -0.037 0.000 1.366 70 I HN 0.229 nan 8.210 nan 0.000 0.466 71 V N 7.673 127.425 119.914 -0.271 0.000 2.487 71 V HA 0.392 4.515 4.120 0.004 0.000 0.298 71 V C -2.199 173.667 176.094 -0.379 0.000 1.028 71 V CA -1.812 60.272 62.300 -0.360 0.000 0.860 71 V CB 1.684 33.132 31.823 -0.625 0.000 0.991 71 V HN 0.580 nan 8.190 nan 0.000 0.427 72 P HA 0.281 nan 4.420 nan 0.000 0.271 72 P C -0.948 176.311 177.300 -0.068 0.000 1.218 72 P CA -0.129 62.911 63.100 -0.100 0.000 0.780 72 P CB 0.930 32.606 31.700 -0.041 0.000 0.901 73 N N 1.380 120.092 118.700 0.020 0.000 2.446 73 N HA 0.220 4.963 4.740 0.004 0.000 0.272 73 N C -0.186 175.397 175.510 0.121 0.000 1.127 73 N CA -0.528 52.605 53.050 0.137 0.000 0.896 73 N CB 0.780 39.445 38.487 0.297 0.000 1.658 73 N HN 0.122 nan 8.380 nan 0.000 0.483 74 L N 0.467 121.759 121.223 0.115 0.000 2.513 74 L HA 0.223 4.566 4.340 0.004 0.000 0.222 74 L C 0.963 177.863 176.870 0.050 0.000 1.096 74 L CA 0.334 55.215 54.840 0.068 0.000 0.857 74 L CB -0.114 41.976 42.059 0.052 0.000 1.026 74 L HN 0.744 nan 8.230 nan 0.000 0.469 75 T N -2.326 112.270 114.554 0.071 0.000 2.788 75 T HA 0.164 4.516 4.350 0.004 0.000 0.287 75 T C 0.595 175.246 174.700 -0.083 0.000 1.007 75 T CA -0.642 61.460 62.100 0.004 0.000 1.005 75 T CB 0.711 69.589 68.868 0.017 0.000 1.012 75 T HN 0.166 nan 8.240 nan 0.000 0.530 76 R N 0.225 120.609 120.500 -0.195 0.000 3.188 76 R HA -0.165 4.178 4.340 0.004 0.000 0.247 76 R C 0.999 177.185 176.300 -0.189 0.000 0.918 76 R CA 0.802 56.705 56.100 -0.328 0.000 0.629 76 R CB -2.947 26.825 30.300 -0.880 0.000 1.087 76 R HN 2.035 nan 8.270 nan 0.000 0.462 77 A N -1.402 121.359 122.820 -0.099 0.000 2.872 77 A HA -0.042 4.281 4.320 0.004 0.000 0.273 77 A C 1.228 178.803 177.584 -0.016 0.000 1.442 77 A CA 1.644 53.652 52.037 -0.049 0.000 0.801 77 A CB -1.763 17.208 19.000 -0.049 0.000 1.031 77 A HN 2.371 nan 8.150 nan 0.000 0.582 78 A N -2.327 120.492 122.820 -0.002 0.000 2.822 78 A HA -0.201 4.122 4.320 0.004 0.000 0.287 78 A C 0.384 178.006 177.584 0.063 0.000 1.479 78 A CA 1.952 54.010 52.037 0.035 0.000 0.779 78 A CB -1.791 17.224 19.000 0.025 0.000 1.022 78 A HN 1.378 nan 8.150 nan 0.000 0.532 79 R N 0.196 120.752 120.500 0.095 0.000 2.349 79 R HA 0.512 4.855 4.340 0.004 0.000 0.299 79 R C -2.269 174.194 176.300 0.271 0.000 1.027 79 R CA -1.700 54.501 56.100 0.169 0.000 0.958 79 R CB 1.046 31.467 30.300 0.202 0.000 1.047 79 R HN 0.368 nan 8.270 nan 0.000 0.468 80 P HA 0.011 nan 4.420 nan 0.000 0.273 80 P C -1.411 175.928 177.300 0.066 0.000 1.250 80 P CA 0.070 63.190 63.100 0.035 0.000 0.793 80 P CB 0.450 32.123 31.700 -0.044 0.000 1.011 81 Y N -1.986 118.277 120.300 -0.062 0.000 2.665 81 Y HA 0.864 5.417 4.550 0.005 0.000 0.336 81 Y C -1.078 174.677 175.900 -0.242 0.000 1.085 81 Y CA -1.672 56.257 58.100 -0.285 0.000 1.096 81 Y CB 0.802 38.979 38.460 -0.473 0.000 1.301 81 Y HN 0.590 nan 8.280 nan 0.000 0.493 82 A N 1.028 123.759 122.820 -0.150 0.000 2.498 82 A HA 0.822 5.145 4.320 0.004 0.000 0.298 82 A C -2.070 175.347 177.584 -0.277 0.000 1.075 82 A CA -0.775 51.169 52.037 -0.155 0.000 0.714 82 A CB 0.993 19.930 19.000 -0.105 0.000 1.299 82 A HN 0.623 nan 8.150 nan 0.000 0.407 83 F N 0.062 120.058 119.950 0.076 0.000 2.538 83 F HA 0.694 5.223 4.527 0.004 0.000 0.325 83 F C 0.110 175.946 175.800 0.060 0.000 1.066 83 F CA -0.554 57.483 58.000 0.063 0.000 0.946 83 F CB 1.972 41.004 39.000 0.054 0.000 1.199 83 F HN 0.333 nan 8.300 nan 0.000 0.473 84 I N 2.023 122.751 120.570 0.262 0.000 2.433 84 I HA 0.382 4.555 4.170 0.004 0.000 0.292 84 I C -0.529 175.673 176.117 0.141 0.000 1.001 84 I CA -0.536 60.887 61.300 0.205 0.000 1.119 84 I CB 1.694 39.839 38.000 0.242 0.000 1.289 84 I HN 0.490 nan 8.210 nan 0.000 0.438 85 E N 4.326 124.610 120.200 0.141 0.000 2.392 85 E HA 0.358 4.711 4.350 0.004 0.000 0.269 85 E C -0.772 175.904 176.600 0.126 0.000 0.924 85 E CA -0.764 55.689 56.400 0.089 0.000 0.784 85 E CB 1.712 31.434 29.700 0.037 0.000 1.292 85 E HN 0.468 nan 8.360 nan 0.000 0.447 86 N N -0.148 118.609 118.700 0.093 0.000 2.688 86 N HA -0.152 4.591 4.740 0.004 0.000 0.258 86 N C -0.683 174.973 175.510 0.244 0.000 1.016 86 N CA 0.491 53.618 53.050 0.128 0.000 0.747 86 N CB -1.319 37.182 38.487 0.024 0.000 0.895 86 N HN 0.116 nan 8.380 nan 0.000 0.543 87 V N 0.490 120.548 119.914 0.240 0.000 2.488 87 V HA 0.460 4.583 4.120 0.004 0.000 0.277 87 V C 0.678 176.889 176.094 0.196 0.000 1.046 87 V CA -0.439 62.023 62.300 0.271 0.000 0.986 87 V CB 1.742 33.803 31.823 0.396 0.000 0.989 87 V HN 0.169 nan 8.190 nan 0.000 0.475 88 V N 5.264 125.268 119.914 0.150 0.000 2.888 88 V HA 0.903 5.025 4.120 0.004 0.000 0.309 88 V C -0.196 175.906 176.094 0.013 0.000 1.114 88 V CA 0.258 62.601 62.300 0.071 0.000 0.940 88 V CB 2.740 34.623 31.823 0.099 0.000 1.021 88 V HN 1.053 nan 8.190 nan 0.000 0.426 89 T N 3.928 118.457 114.554 -0.043 0.000 2.831 89 T HA 0.741 5.094 4.350 0.004 0.000 0.287 89 T C -0.803 173.872 174.700 -0.042 0.000 1.070 89 T CA -0.929 61.141 62.100 -0.050 0.000 1.010 89 T CB 1.664 70.460 68.868 -0.119 0.000 1.264 89 T HN 0.688 nan 8.240 nan 0.000 0.532 90 L N 1.109 122.318 121.223 -0.023 0.000 2.325 90 L HA 0.636 4.979 4.340 0.004 0.000 0.278 90 L C 2.162 179.021 176.870 -0.018 0.000 1.023 90 L CA -0.696 54.133 54.840 -0.018 0.000 0.811 90 L CB 1.122 43.175 42.059 -0.010 0.000 1.249 90 L HN 1.137 nan 8.230 nan 0.000 0.431 91 E N 2.622 122.811 120.200 -0.019 0.000 2.172 91 E HA -0.308 4.045 4.350 0.004 0.000 0.213 91 E C 1.586 178.181 176.600 -0.008 0.000 1.051 91 E CA 2.478 58.868 56.400 -0.016 0.000 0.860 91 E CB -0.431 29.263 29.700 -0.010 0.000 0.755 91 E HN 0.852 nan 8.360 nan 0.000 0.462 92 A N -1.923 120.899 122.820 0.003 0.000 2.382 92 A HA 0.346 4.668 4.320 0.004 0.000 0.228 92 A C 1.686 179.287 177.584 0.027 0.000 1.217 92 A CA 0.322 52.364 52.037 0.008 0.000 0.923 92 A CB 0.610 19.613 19.000 0.004 0.000 0.979 92 A HN 0.181 nan 8.150 nan 0.000 0.515 93 R N 0.176 120.700 120.500 0.041 0.000 2.629 93 R HA 0.191 4.533 4.340 0.004 0.000 0.386 93 R C 0.088 176.412 176.300 0.040 0.000 1.071 93 R CA -0.328 55.825 56.100 0.087 0.000 1.104 93 R CB -0.360 30.069 30.300 0.216 0.000 1.370 93 R HN 0.475 nan 8.270 nan 0.000 0.574 94 R N 0.605 121.105 120.500 -0.001 0.000 2.502 94 R HA 0.074 4.416 4.340 0.004 0.000 0.292 94 R C 0.636 176.916 176.300 -0.034 0.000 0.998 94 R CA 1.604 57.685 56.100 -0.031 0.000 1.056 94 R CB 0.077 30.357 30.300 -0.034 0.000 0.939 94 R HN 0.453 nan 8.270 nan 0.000 0.411 95 G N 3.949 112.721 108.800 -0.045 0.000 2.153 95 G HA2 -0.266 3.697 3.960 0.004 0.000 0.252 95 G HA3 -0.266 3.697 3.960 0.004 0.000 0.252 95 G C 0.619 175.477 174.900 -0.070 0.000 0.994 95 G CA 0.238 45.313 45.100 -0.041 0.000 0.698 95 G HN 0.633 nan 8.290 nan 0.000 0.521 96 R N -0.282 120.150 120.500 -0.113 0.000 2.290 96 R HA 0.343 4.686 4.340 0.004 0.000 0.197 96 R C 2.050 178.144 176.300 -0.343 0.000 0.913 96 R CA 1.180 57.134 56.100 -0.243 0.000 1.040 96 R CB 0.017 30.120 30.300 -0.328 0.000 0.992 96 R HN 1.428 nan 8.270 nan 0.000 0.500 97 G N 0.336 109.021 108.800 -0.192 0.000 2.176 97 G HA2 -0.326 3.637 3.960 0.004 0.000 0.232 97 G HA3 -0.326 3.637 3.960 0.004 0.000 0.232 97 G C 0.571 175.452 174.900 -0.030 0.000 0.986 97 G CA 0.165 45.205 45.100 -0.099 0.000 0.643 97 G HN 0.253 nan 8.290 nan 0.000 0.522 98 Y N 0.914 121.237 120.300 0.038 0.000 2.181 98 Y HA 0.082 4.634 4.550 0.005 0.000 0.288 98 Y C 2.952 178.897 175.900 0.075 0.000 1.146 98 Y CA 2.009 60.131 58.100 0.038 0.000 1.164 98 Y CB -0.843 37.623 38.460 0.010 0.000 0.982 98 Y HN 0.279 nan 8.280 nan 0.000 0.515 99 G N -0.369 108.564 108.800 0.223 0.000 2.446 99 G HA2 -0.324 3.638 3.960 0.004 0.000 0.217 99 G HA3 -0.324 3.638 3.960 0.004 0.000 0.217 99 G C 1.812 176.996 174.900 0.473 0.000 1.168 99 G CA 1.092 46.331 45.100 0.231 0.000 0.771 99 G HN 0.297 nan 8.290 nan 0.000 0.551 100 R N -0.259 120.538 120.500 0.496 0.000 2.091 100 R HA -0.071 4.271 4.340 0.004 0.000 0.238 100 R C 2.770 179.176 176.300 0.176 0.000 1.136 100 R CA 1.956 58.247 56.100 0.318 0.000 0.959 100 R CB -0.516 29.910 30.300 0.209 0.000 0.856 100 R HN 0.348 nan 8.270 nan 0.000 0.437 101 T N -0.230 114.421 114.554 0.162 0.000 2.684 101 T HA -0.151 4.201 4.350 0.004 0.000 0.267 101 T C 1.697 176.467 174.700 0.117 0.000 1.036 101 T CA 1.488 63.656 62.100 0.113 0.000 1.148 101 T CB -0.330 68.607 68.868 0.115 0.000 0.863 101 T HN 0.114 nan 8.240 nan 0.000 0.436 102 V N 1.052 121.064 119.914 0.164 0.000 2.453 102 V HA -0.100 4.022 4.120 0.004 0.000 0.247 102 V C 2.439 178.640 176.094 0.178 0.000 1.048 102 V CA 1.321 63.717 62.300 0.161 0.000 1.049 102 V CB -0.331 31.611 31.823 0.198 0.000 0.672 102 V HN 0.339 nan 8.190 nan 0.000 0.457 103 V N 0.220 120.272 119.914 0.230 0.000 2.307 103 V HA -0.196 3.926 4.120 0.004 0.000 0.245 103 V C 2.602 178.744 176.094 0.080 0.000 1.045 103 V CA 2.321 64.760 62.300 0.233 0.000 1.024 103 V CB -0.819 31.213 31.823 0.349 0.000 0.651 103 V HN 0.475 nan 8.190 nan 0.000 0.449 104 R N -0.739 119.783 120.500 0.037 0.000 2.096 104 R HA -0.198 4.144 4.340 0.004 0.000 0.235 104 R C 2.336 178.591 176.300 -0.075 0.000 1.127 104 R CA 1.837 57.908 56.100 -0.048 0.000 0.968 104 R CB -0.490 29.793 30.300 -0.029 0.000 0.861 104 R HN 0.640 nan 8.270 nan 0.000 0.440 105 H N 0.578 119.554 119.070 -0.155 0.000 2.353 105 H HA -0.025 4.534 4.556 0.004 0.000 0.300 105 H C 1.891 176.978 175.328 -0.402 0.000 1.090 105 H CA 1.818 57.695 56.048 -0.285 0.000 1.327 105 H CB -0.055 29.484 29.762 -0.371 0.000 1.383 105 H HN 0.238 nan 8.280 nan 0.000 0.508 106 A N 0.540 123.176 122.820 -0.308 0.000 1.902 106 A HA -0.118 4.205 4.320 0.004 0.000 0.217 106 A C 2.541 179.992 177.584 -0.222 0.000 1.181 106 A CA 1.630 53.544 52.037 -0.206 0.000 0.623 106 A CB -0.828 18.248 19.000 0.127 0.000 0.818 106 A HN 0.513 nan 8.150 nan 0.000 0.443 107 I N -0.449 119.962 120.570 -0.264 0.000 2.163 107 I HA -0.291 3.882 4.170 0.004 0.000 0.243 107 I C 2.525 178.340 176.117 -0.505 0.000 1.085 107 I CA 1.835 62.852 61.300 -0.472 0.000 1.347 107 I CB -0.437 37.265 38.000 -0.495 0.000 1.044 107 I HN 0.426 nan 8.210 nan 0.000 0.408 108 E N 0.043 120.048 120.200 -0.326 0.000 2.110 108 E HA -0.175 4.178 4.350 0.004 0.000 0.193 108 E C 2.124 178.596 176.600 -0.213 0.000 0.988 108 E CA 1.737 58.016 56.400 -0.202 0.000 0.804 108 E CB -0.101 29.495 29.700 -0.174 0.000 0.745 108 E HN 0.467 nan 8.360 nan 0.000 0.458 109 T N 0.804 115.153 114.554 -0.342 0.000 2.777 109 T HA -0.145 4.207 4.350 0.004 0.000 0.266 109 T C 1.991 176.631 174.700 -0.100 0.000 1.040 109 T CA 1.149 63.112 62.100 -0.229 0.000 1.141 109 T CB -0.205 68.515 68.868 -0.247 0.000 0.868 109 T HN 0.248 nan 8.240 nan 0.000 0.444 110 A N 1.314 124.040 122.820 -0.157 0.000 1.877 110 A HA -0.028 4.294 4.320 0.004 0.000 0.216 110 A C 1.945 179.513 177.584 -0.027 0.000 1.186 110 A CA 1.361 53.316 52.037 -0.137 0.000 0.620 110 A CB -0.954 17.879 19.000 -0.278 0.000 0.822 110 A HN 0.415 nan 8.150 nan 0.000 0.443 111 F N 0.466 120.375 119.950 -0.068 0.000 2.171 111 F HA -0.017 4.513 4.527 0.004 0.000 0.300 111 F C 2.645 178.420 175.800 -0.040 0.000 1.090 111 F CA 0.454 58.421 58.000 -0.055 0.000 1.293 111 F CB -1.359 37.600 39.000 -0.069 0.000 1.013 111 F HN 0.267 nan 8.300 nan 0.000 0.486 112 G N -0.739 108.138 108.800 0.129 0.000 2.448 112 G HA2 -0.081 3.881 3.960 0.004 0.000 0.219 112 G HA3 -0.081 3.881 3.960 0.004 0.000 0.219 112 G C 1.651 176.584 174.900 0.054 0.000 1.127 112 G CA 0.682 45.819 45.100 0.063 0.000 0.766 112 G HN 0.430 nan 8.290 nan 0.000 0.552 113 A N -0.045 122.809 122.820 0.056 0.000 2.278 113 A HA 0.334 4.657 4.320 0.004 0.000 0.212 113 A C 1.254 178.874 177.584 0.061 0.000 1.213 113 A CA 0.708 52.772 52.037 0.045 0.000 0.840 113 A CB -0.401 18.616 19.000 0.029 0.000 0.866 113 A HN 0.397 nan 8.150 nan 0.000 0.489 114 N N -2.073 116.681 118.700 0.091 0.000 2.818 114 N HA -0.163 4.580 4.740 0.004 0.000 0.250 114 N C -0.460 175.138 175.510 0.147 0.000 1.108 114 N CA 0.753 53.864 53.050 0.103 0.000 0.745 114 N CB -2.547 35.981 38.487 0.069 0.000 1.104 114 N HN 0.420 nan 8.380 nan 0.000 0.557 115 C N 1.299 120.702 119.300 0.173 0.000 2.648 115 C HA 0.144 4.607 4.460 0.004 0.000 0.419 115 C C 2.183 177.341 174.990 0.280 0.000 1.352 115 C CA 0.086 59.207 59.018 0.172 0.000 1.816 115 C CB -1.304 26.474 27.740 0.064 0.000 2.598 115 C HN 0.504 nan 8.230 nan 0.000 0.598 116 Y N 2.093 122.493 120.300 0.166 0.000 2.475 116 Y HA 0.159 4.711 4.550 0.004 0.000 0.289 116 Y C 0.706 176.721 175.900 0.191 0.000 1.121 116 Y CA 0.428 58.603 58.100 0.125 0.000 1.257 116 Y CB -0.267 38.233 38.460 0.067 0.000 1.026 116 Y HN 0.682 nan 8.280 nan 0.000 0.555 117 K N -0.439 119.799 120.400 -0.270 0.000 2.536 117 K HA 0.700 5.022 4.320 0.004 0.000 0.269 117 K C -1.777 174.730 176.600 -0.154 0.000 0.965 117 K CA -0.921 55.282 56.287 -0.140 0.000 0.860 117 K CB 2.467 34.758 32.500 -0.348 0.000 1.423 117 K HN -0.057 nan 8.250 nan 0.000 0.438 121 L N 3.527 124.612 121.223 -0.229 0.000 2.333 121 L HA 0.676 5.018 4.340 0.004 0.000 0.280 121 L C -0.452 176.303 176.870 -0.193 0.000 1.004 121 L CA -0.431 54.294 54.840 -0.191 0.000 0.820 121 L CB 2.082 44.085 42.059 -0.093 0.000 1.247 121 L HN 0.671 nan 8.230 nan 0.000 0.416 122 T N 0.968 115.412 114.554 -0.183 0.000 2.893 122 T HA 0.553 4.906 4.350 0.004 0.000 0.291 122 T C 0.569 175.265 174.700 -0.006 0.000 1.028 122 T CA -0.146 61.913 62.100 -0.069 0.000 0.995 122 T CB 1.732 70.605 68.868 0.009 0.000 1.051 122 T HN 0.735 nan 8.240 nan 0.000 0.470 123 G N 2.870 111.695 108.800 0.043 0.000 3.277 123 G HA2 0.161 4.124 3.960 0.004 0.000 0.243 123 G HA3 0.161 4.124 3.960 0.004 0.000 0.243 123 G C 0.470 175.439 174.900 0.114 0.000 1.107 123 G CA -0.309 44.828 45.100 0.062 0.000 0.771 123 G HN 0.510 nan 8.290 nan 0.000 0.544 124 R N 1.474 122.037 120.500 0.105 0.000 2.449 124 R HA 0.092 4.435 4.340 0.004 0.000 0.296 124 R C 1.270 177.539 176.300 -0.052 0.000 1.047 124 R CA -0.250 55.827 56.100 -0.038 0.000 1.018 124 R CB 0.270 30.521 30.300 -0.083 0.000 0.962 124 R HN 0.532 nan 8.270 nan 0.000 0.428 125 H N -0.546 118.545 119.070 0.034 0.000 2.495 125 H HA -0.006 4.552 4.556 0.004 0.000 0.287 125 H C -0.146 175.106 175.328 -0.127 0.000 1.033 125 H CA 0.070 56.102 56.048 -0.027 0.000 1.307 125 H CB 0.257 30.009 29.762 -0.017 0.000 1.401 125 H HN 0.319 nan 8.280 nan 0.000 0.555 126 D N 2.503 122.583 120.400 -0.533 0.000 2.325 126 D HA 0.090 4.733 4.640 0.004 0.000 0.251 126 D C -1.607 174.460 176.300 -0.388 0.000 1.196 126 D CA -2.414 51.389 54.000 -0.328 0.000 0.866 126 D CB 1.743 42.353 40.800 -0.317 0.000 1.101 126 D HN 0.031 nan 8.370 nan 0.000 0.476 127 P HA -0.104 nan 4.420 nan 0.000 0.219 127 P C 0.840 178.074 177.300 -0.109 0.000 1.146 127 P CA 0.999 63.932 63.100 -0.278 0.000 0.808 127 P CB 0.279 31.905 31.700 -0.124 0.000 0.779 128 A N -0.739 122.033 122.820 -0.080 0.000 1.969 128 A HA -0.123 4.200 4.320 0.004 0.000 0.218 128 A C 2.262 179.860 177.584 0.023 0.000 1.169 128 A CA 1.452 53.478 52.037 -0.017 0.000 0.635 128 A CB -1.555 17.425 19.000 -0.032 0.000 0.810 128 A HN 0.037 nan 8.150 nan 0.000 0.445 129 V N -0.190 119.718 119.914 -0.010 0.000 2.358 129 V HA -0.289 3.833 4.120 0.004 0.000 0.246 129 V C 2.266 178.518 176.094 0.264 0.000 1.047 129 V CA 2.173 64.510 62.300 0.063 0.000 1.035 129 V CB -1.206 30.651 31.823 0.056 0.000 0.658 129 V HN 0.724 nan 8.190 nan 0.000 0.452 130 H N 0.048 119.186 119.070 0.113 0.000 2.353 130 H HA -0.120 4.439 4.556 0.004 0.000 0.300 130 H C 2.376 177.787 175.328 0.138 0.000 1.090 130 H CA 1.100 57.247 56.048 0.165 0.000 1.327 130 H CB -0.057 29.762 29.762 0.095 0.000 1.383 130 H HN 0.481 nan 8.280 nan 0.000 0.508 131 A N 1.392 124.347 122.820 0.224 0.000 1.933 131 A HA -0.204 4.118 4.320 0.004 0.000 0.218 131 A C 2.171 179.828 177.584 0.122 0.000 1.175 131 A CA 1.387 53.509 52.037 0.142 0.000 0.628 131 A CB -0.905 18.154 19.000 0.099 0.000 0.814 131 A HN 0.467 nan 8.150 nan 0.000 0.444 132 F N -0.374 119.560 119.950 -0.027 0.000 2.095 132 F HA -0.209 4.320 4.527 0.004 0.000 0.298 132 F C 2.031 177.795 175.800 -0.060 0.000 1.104 132 F CA 1.726 59.660 58.000 -0.111 0.000 1.232 132 F CB -0.563 38.277 39.000 -0.268 0.000 0.987 132 F HN 0.283 nan 8.300 nan 0.000 0.475 133 Y N 1.124 121.373 120.300 -0.085 0.000 2.224 133 Y HA -0.149 4.403 4.550 0.004 0.000 0.289 133 Y C 2.462 178.368 175.900 0.010 0.000 1.146 133 Y CA 1.689 59.716 58.100 -0.121 0.000 1.182 133 Y CB -1.076 37.357 38.460 -0.046 0.000 0.983 133 Y HN 0.234 nan 8.280 nan 0.000 0.524 134 E N -0.440 119.855 120.200 0.157 0.000 2.110 134 E HA -0.191 4.162 4.350 0.004 0.000 0.193 134 E C 2.270 178.886 176.600 0.026 0.000 0.988 134 E CA 1.536 58.004 56.400 0.113 0.000 0.804 134 E CB -0.262 29.496 29.700 0.097 0.000 0.745 134 E HN 0.474 nan 8.360 nan 0.000 0.458 135 S N -0.084 115.590 115.700 -0.044 0.000 2.474 135 S HA -0.102 4.371 4.470 0.004 0.000 0.235 135 S C 1.916 176.439 174.600 -0.129 0.000 0.997 135 S CA 0.660 58.814 58.200 -0.076 0.000 0.949 135 S CB -0.283 62.880 63.200 -0.063 0.000 0.766 135 S HN 0.276 nan 8.310 nan 0.000 0.517 136 C N 0.895 120.085 119.300 -0.184 0.000 2.618 136 C HA 0.589 5.051 4.460 0.004 0.000 0.264 136 C C 2.150 177.038 174.990 -0.171 0.000 1.334 136 C CA -0.051 58.861 59.018 -0.176 0.000 1.731 136 C CB -1.106 26.538 27.740 -0.159 0.000 1.852 136 C HN 0.877 nan 8.230 nan 0.000 0.566 137 G N -0.380 108.355 108.800 -0.107 0.000 2.201 137 G HA2 -0.199 3.763 3.960 0.004 0.000 0.212 137 G HA3 -0.199 3.763 3.960 0.004 0.000 0.212 137 G C -0.010 174.819 174.900 -0.118 0.000 0.994 137 G CA -0.510 44.516 45.100 -0.123 0.000 0.644 137 G HN 0.346 nan 8.290 nan 0.000 0.508 138 F N 0.881 120.824 119.950 -0.013 0.000 2.506 138 F HA 0.510 5.040 4.527 0.004 0.000 0.351 138 F C 0.997 176.796 175.800 -0.002 0.000 1.136 138 F CA -0.098 57.895 58.000 -0.010 0.000 1.298 138 F CB 1.261 40.248 39.000 -0.021 0.000 1.145 138 F HN -0.004 nan 8.300 nan 0.000 0.593 139 V N 3.047 123.094 119.914 0.221 0.000 2.513 139 V HA 0.225 4.347 4.120 0.004 0.000 0.299 139 V C -0.034 176.113 176.094 0.088 0.000 1.035 139 V CA -1.035 61.338 62.300 0.121 0.000 0.889 139 V CB 1.657 33.529 31.823 0.080 0.000 0.988 139 V HN 0.553 nan 8.190 nan 0.000 0.440 140 Q N 4.268 124.096 119.800 0.047 0.000 2.844 140 Q HA 0.121 4.464 4.340 0.004 0.000 0.235 140 Q C 0.096 176.098 176.000 0.003 0.000 1.336 140 Q CA -0.012 55.788 55.803 -0.005 0.000 1.026 140 Q CB 0.022 28.748 28.738 -0.021 0.000 1.513 140 Q HN 0.916 nan 8.270 nan 0.000 0.577 141 N N 0.591 119.298 118.700 0.010 0.000 2.241 141 N HA 0.116 4.858 4.740 0.004 0.000 0.238 141 N C -0.708 174.809 175.510 0.013 0.000 1.244 141 N CA -0.328 52.731 53.050 0.016 0.000 0.880 141 N CB 0.693 39.197 38.487 0.029 0.000 1.179 141 N HN -0.005 nan 8.380 nan 0.000 0.513 142 K N -0.205 120.193 120.400 -0.004 0.000 2.443 142 K HA 0.506 4.829 4.320 0.004 0.000 0.251 142 K C -0.904 175.683 176.600 -0.022 0.000 0.972 142 K CA -0.370 55.917 56.287 0.001 0.000 0.833 142 K CB 1.776 34.278 32.500 0.004 0.000 1.317 142 K HN -0.061 nan 8.250 nan 0.000 0.441 143 T N 0.610 115.166 114.554 0.002 0.000 2.779 143 T HA 0.468 4.821 4.350 0.004 0.000 0.280 143 T C 0.057 174.707 174.700 -0.082 0.000 0.987 143 T CA -0.666 61.396 62.100 -0.062 0.000 0.966 143 T CB 1.442 70.293 68.868 -0.029 0.000 0.933 143 T HN 0.636 nan 8.240 nan 0.000 0.442 144 G N 1.932 110.606 108.800 -0.209 0.000 2.377 144 G HA2 0.659 4.622 3.960 0.004 0.000 0.299 144 G HA3 0.659 4.622 3.960 0.004 0.000 0.299 144 G C -1.238 173.436 174.900 -0.377 0.000 1.150 144 G CA -0.350 44.655 45.100 -0.159 0.000 0.847 144 G HN 0.546 nan 8.290 nan 0.000 0.501 145 F N -0.509 119.433 119.950 -0.012 0.000 2.576 145 F HA 0.589 5.119 4.527 0.004 0.000 0.313 145 F C 0.118 175.908 175.800 -0.017 0.000 1.078 145 F CA -0.676 57.318 58.000 -0.010 0.000 0.921 145 F CB 2.895 41.892 39.000 -0.006 0.000 1.232 145 F HN 0.449 nan 8.300 nan 0.000 0.459 146 Q N 3.379 123.283 119.800 0.173 0.000 2.353 146 Q HA 0.626 4.969 4.340 0.004 0.000 0.275 146 Q C -2.143 173.903 176.000 0.076 0.000 1.029 146 Q CA -0.704 55.149 55.803 0.084 0.000 0.848 146 Q CB 3.309 32.065 28.738 0.029 0.000 1.390 146 Q HN 0.857 nan 8.270 nan 0.000 0.401 147 I N 2.591 123.188 120.570 0.046 0.000 2.545 147 I HA 0.599 4.772 4.170 0.004 0.000 0.292 147 I C -1.374 174.752 176.117 0.014 0.000 1.040 147 I CA -0.663 60.656 61.300 0.032 0.000 1.068 147 I CB 1.686 39.702 38.000 0.027 0.000 1.251 147 I HN 0.719 nan 8.210 nan 0.000 0.424 148 R N 5.369 125.876 120.500 0.011 0.000 2.854 148 R HA 0.573 4.916 4.340 0.004 0.000 0.271 148 R C -1.453 174.848 176.300 0.002 0.000 0.996 148 R CA -0.804 55.298 56.100 0.003 0.000 0.961 148 R CB 2.167 32.468 30.300 0.003 0.000 1.182 148 R HN 0.613 nan 8.270 nan 0.000 0.479 149 Q N 0.125 119.923 119.800 -0.002 0.000 2.456 149 Q HA 0.384 4.727 4.340 0.004 0.000 0.283 149 Q C -1.165 174.832 176.000 -0.003 0.000 1.084 149 Q CA -1.100 54.702 55.803 -0.002 0.000 0.801 149 Q CB 1.668 30.404 28.738 -0.003 0.000 1.434 149 Q HN 0.290 nan 8.270 nan 0.000 0.419 150 D N 0.000 120.399 120.400 -0.002 0.000 6.856 150 D HA 0.000 4.643 4.640 0.004 0.000 0.175 150 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 150 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 150 D HN 0.000 nan 8.370 nan 0.000 0.683