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 3i07_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAMRNKNMS TIYQTSATAS AGRNGVVSTE DKLLELNLSY PKEMGGSGTA DATA SEQUENCE TNPEQLFAVG YAACFSNAIL HVAREAKVAL KEAPVTATVG IGPNGQGGFA DATA SEQUENCE LSVALAAHIA LEDEQARQLV TVAHQVCPYS NAVRGNIDVQ VSVNGLAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.600 174.600 0.000 0.000 1.055 -2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 -1 N N 0.332 119.031 118.700 -0.002 0.000 2.621 -1 N HA 0.525 5.265 4.740 -0.000 0.000 0.271 -1 N C 0.614 176.121 175.510 -0.005 0.000 1.181 -1 N CA 0.133 53.181 53.050 -0.003 0.000 0.805 -1 N CB 1.702 40.188 38.487 -0.003 0.000 1.351 -1 N HN 0.874 nan 8.380 nan 0.000 0.539 0 A N 3.864 126.681 122.820 -0.005 0.000 1.933 0 A HA -0.137 4.182 4.320 -0.000 0.000 0.218 0 A C 2.041 179.621 177.584 -0.005 0.000 1.175 0 A CA 1.117 53.150 52.037 -0.007 0.000 0.628 0 A CB -0.278 18.718 19.000 -0.007 0.000 0.814 0 A HN 0.737 nan 8.150 nan 0.000 0.444 1 M N -0.730 118.868 119.600 -0.003 0.000 2.175 1 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 1 M C 1.970 178.269 176.300 -0.000 0.000 1.063 1 M CA 1.454 56.753 55.300 -0.001 0.000 1.119 1 M CB -0.119 32.481 32.600 0.000 0.000 1.377 1 M HN 0.346 nan 8.290 nan 0.000 0.415 2 R N -0.199 120.301 120.500 -0.001 0.000 2.316 2 R HA -0.033 4.307 4.340 -0.000 0.000 0.202 2 R C 0.514 176.813 176.300 -0.001 0.000 1.029 2 R CA 0.628 56.728 56.100 0.000 0.000 1.018 2 R CB -0.317 29.982 30.300 -0.001 0.000 0.888 2 R HN 0.354 nan 8.270 nan 0.000 0.471 3 N N 0.911 119.608 118.700 -0.004 0.000 2.328 3 N HA 0.013 4.753 4.740 -0.000 0.000 0.247 3 N C -0.901 174.604 175.510 -0.008 0.000 1.165 3 N CA 0.009 53.055 53.050 -0.007 0.000 0.873 3 N CB 0.468 38.947 38.487 -0.012 0.000 1.125 3 N HN -0.049 nan 8.380 nan 0.000 0.513 4 K N 0.947 121.344 120.400 -0.005 0.000 2.312 4 K HA 0.114 4.434 4.320 -0.000 0.000 0.287 4 K C -0.430 176.169 176.600 -0.002 0.000 1.062 4 K CA -0.454 55.831 56.287 -0.005 0.000 0.934 4 K CB 0.272 32.770 32.500 -0.003 0.000 1.027 4 K HN 0.026 nan 8.250 nan 0.000 0.478 5 N N 5.639 124.337 118.700 -0.004 0.000 2.415 5 N HA 0.025 4.764 4.740 -0.000 0.000 0.250 5 N C 0.534 176.043 175.510 -0.000 0.000 1.127 5 N CA 0.221 53.271 53.050 -0.001 0.000 0.945 5 N CB 0.464 38.948 38.487 -0.005 0.000 1.196 5 N HN 0.667 nan 8.380 nan 0.000 0.499 6 M N 0.563 120.165 119.600 0.003 0.000 2.506 6 M HA 0.035 4.515 4.480 -0.000 0.000 0.260 6 M C 0.170 176.473 176.300 0.004 0.000 1.104 6 M CA 0.435 55.737 55.300 0.003 0.000 1.112 6 M CB 0.142 32.746 32.600 0.005 0.000 1.401 6 M HN 0.448 nan 8.290 nan 0.000 0.473 7 S N -0.137 115.567 115.700 0.007 0.000 2.584 7 S HA 0.205 4.675 4.470 -0.000 0.000 0.282 7 S C -0.668 173.940 174.600 0.013 0.000 1.138 7 S CA -0.661 57.544 58.200 0.008 0.000 0.987 7 S CB 1.216 64.422 63.200 0.011 0.000 1.137 7 S HN 0.104 nan 8.310 nan 0.000 0.457 8 T N 5.911 120.472 114.554 0.010 0.000 2.799 8 T HA 0.294 4.644 4.350 -0.000 0.000 0.296 8 T C 1.669 176.391 174.700 0.035 0.000 0.947 8 T CA -0.098 62.012 62.100 0.016 0.000 1.141 8 T CB 0.295 69.162 68.868 -0.002 0.000 0.891 8 T HN 0.601 nan 8.240 nan 0.000 0.533 9 I N 1.928 122.534 120.570 0.058 0.000 2.480 9 I HA 0.083 4.252 4.170 -0.000 0.000 0.251 9 I C 0.224 176.438 176.117 0.162 0.000 1.124 9 I CA 0.762 62.113 61.300 0.086 0.000 1.444 9 I CB 0.216 38.263 38.000 0.078 0.000 1.098 9 I HN 0.557 nan 8.210 nan 0.000 0.428 10 Y N 0.929 121.229 120.300 0.000 0.000 2.442 10 Y HA 0.479 5.030 4.550 0.002 0.000 0.330 10 Y C -0.992 174.909 175.900 0.003 0.000 1.100 10 Y CA -1.129 56.972 58.100 0.003 0.000 1.034 10 Y CB 1.011 39.474 38.460 0.005 0.000 1.285 10 Y HN -0.046 nan 8.280 nan 0.000 0.440 11 Q N 3.744 123.217 119.800 -0.546 0.000 2.372 11 Q HA 0.709 5.049 4.340 -0.000 0.000 0.273 11 Q C -1.746 173.830 176.000 -0.707 0.000 1.078 11 Q CA -0.654 54.835 55.803 -0.524 0.000 0.806 11 Q CB 2.584 31.185 28.738 -0.228 0.000 1.332 11 Q HN 0.857 nan 8.270 nan 0.000 0.435 12 T N 0.766 115.009 114.554 -0.519 0.000 2.868 12 T HA 0.688 5.037 4.350 -0.000 0.000 0.306 12 T C -1.506 173.098 174.700 -0.160 0.000 1.224 12 T CA -0.304 61.598 62.100 -0.330 0.000 1.012 12 T CB 1.866 70.549 68.868 -0.308 0.000 1.221 12 T HN 0.527 nan 8.240 nan 0.000 0.499 13 S N 0.715 116.362 115.700 -0.088 0.000 2.569 13 S HA 0.935 5.405 4.470 -0.000 0.000 0.280 13 S C -1.178 173.406 174.600 -0.025 0.000 1.111 13 S CA -0.670 57.498 58.200 -0.053 0.000 0.887 13 S CB 1.756 64.927 63.200 -0.047 0.000 1.095 13 S HN 1.109 nan 8.310 nan 0.000 0.476 14 A N 1.257 124.065 122.820 -0.019 0.000 2.549 14 A HA 0.842 5.161 4.320 -0.000 0.000 0.297 14 A C -0.956 176.621 177.584 -0.012 0.000 1.061 14 A CA -0.717 51.315 52.037 -0.008 0.000 0.690 14 A CB 1.629 20.630 19.000 0.001 0.000 1.287 14 A HN 0.574 nan 8.150 nan 0.000 0.402 15 T N 1.266 115.814 114.554 -0.009 0.000 2.841 15 T HA 0.702 5.051 4.350 -0.000 0.000 0.285 15 T C -0.324 174.370 174.700 -0.010 0.000 0.991 15 T CA 0.111 62.205 62.100 -0.011 0.000 0.966 15 T CB 1.501 70.363 68.868 -0.009 0.000 0.962 15 T HN 1.436 nan 8.240 nan 0.000 0.438 16 A N 2.110 124.922 122.820 -0.014 0.000 2.343 16 A HA 0.740 5.060 4.320 -0.000 0.000 0.316 16 A C -0.032 177.543 177.584 -0.015 0.000 1.104 16 A CA -0.764 51.263 52.037 -0.017 0.000 0.768 16 A CB 1.158 20.143 19.000 -0.025 0.000 1.213 16 A HN 0.637 nan 8.150 nan 0.000 0.456 17 S N 1.649 117.341 115.700 -0.013 0.000 2.475 17 S HA 0.554 5.024 4.470 -0.000 0.000 0.249 17 S C 0.536 175.129 174.600 -0.011 0.000 1.298 17 S CA -0.009 58.186 58.200 -0.009 0.000 1.125 17 S CB 0.565 63.762 63.200 -0.004 0.000 1.054 17 S HN 1.115 nan 8.310 nan 0.000 0.484 18 A N 2.086 124.895 122.820 -0.019 0.000 2.529 18 A HA 1.000 5.320 4.320 -0.000 0.000 0.269 18 A C 1.123 178.707 177.584 -0.001 0.000 1.509 18 A CA 0.186 52.203 52.037 -0.033 0.000 0.857 18 A CB -0.485 18.471 19.000 -0.073 0.000 1.531 18 A HN 1.381 nan 8.150 nan 0.000 0.541 19 G N -1.337 107.468 108.800 0.009 0.000 2.501 19 G HA2 0.062 4.022 3.960 -0.000 0.000 0.213 19 G HA3 0.062 4.022 3.960 -0.000 0.000 0.213 19 G C -0.415 174.561 174.900 0.126 0.000 1.158 19 G CA -0.032 45.140 45.100 0.120 0.000 1.079 19 G HN 0.938 nan 8.290 nan 0.000 0.586 20 R N 0.121 120.690 120.500 0.115 0.000 2.510 20 R HA 0.566 4.905 4.340 -0.000 0.000 0.287 20 R C -0.166 176.165 176.300 0.051 0.000 1.084 20 R CA 0.149 56.303 56.100 0.090 0.000 0.934 20 R CB 1.246 31.626 30.300 0.134 0.000 1.201 20 R HN 1.143 nan 8.270 nan 0.000 0.431 21 N N 1.043 119.763 118.700 0.034 0.000 2.439 21 N HA 0.417 5.157 4.740 -0.000 0.000 0.249 21 N C 0.211 175.730 175.510 0.015 0.000 1.003 21 N CA -0.169 52.897 53.050 0.027 0.000 0.942 21 N CB 1.548 40.047 38.487 0.020 0.000 1.115 21 N HN 0.639 nan 8.380 nan 0.000 0.505 22 G N -0.200 108.603 108.800 0.005 0.000 2.599 22 G HA2 0.569 4.529 3.960 -0.000 0.000 0.264 22 G HA3 0.569 4.529 3.960 -0.000 0.000 0.264 22 G C 0.307 175.200 174.900 -0.011 0.000 1.200 22 G CA 0.377 45.472 45.100 -0.008 0.000 0.896 22 G HN 1.569 nan 8.290 nan 0.000 0.536 23 V N -2.470 117.437 119.914 -0.012 0.000 3.007 23 V HA 0.845 4.965 4.120 -0.000 0.000 0.311 23 V C -0.703 175.384 176.094 -0.012 0.000 1.120 23 V CA -1.082 61.212 62.300 -0.009 0.000 0.980 23 V CB 1.345 33.166 31.823 -0.003 0.000 1.033 23 V HN 1.040 nan 8.190 nan 0.000 0.429 24 V N 2.333 122.242 119.914 -0.009 0.000 2.932 24 V HA 0.959 5.078 4.120 -0.000 0.000 0.307 24 V C -0.528 175.567 176.094 0.001 0.000 1.147 24 V CA 0.677 62.973 62.300 -0.007 0.000 0.951 24 V CB 2.418 34.234 31.823 -0.011 0.000 1.031 24 V HN 1.896 nan 8.190 nan 0.000 0.426 25 S N 2.632 118.334 115.700 0.002 0.000 2.556 25 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 25 S C -0.430 174.175 174.600 0.009 0.000 1.135 25 S CA -0.161 58.044 58.200 0.008 0.000 0.858 25 S CB 1.702 64.906 63.200 0.007 0.000 1.114 25 S HN 1.517 nan 8.310 nan 0.000 0.468 26 T N -1.136 113.427 114.554 0.016 0.000 2.868 26 T HA 0.343 4.692 4.350 -0.000 0.000 0.292 26 T C 0.967 175.675 174.700 0.013 0.000 1.028 26 T CA -0.279 61.832 62.100 0.018 0.000 1.059 26 T CB 0.795 69.684 68.868 0.034 0.000 0.991 26 T HN 0.846 nan 8.240 nan 0.000 0.531 27 E N 0.676 120.881 120.200 0.008 0.000 2.118 27 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 27 E C 1.219 177.827 176.600 0.012 0.000 0.992 27 E CA 1.635 58.038 56.400 0.005 0.000 0.804 27 E CB -0.097 29.601 29.700 -0.003 0.000 0.741 27 E HN 0.877 nan 8.360 nan 0.000 0.458 28 D N -0.684 119.729 120.400 0.022 0.000 2.340 28 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 28 D C 0.289 176.604 176.300 0.025 0.000 1.039 28 D CA 0.118 54.135 54.000 0.027 0.000 0.866 28 D CB 0.139 40.964 40.800 0.042 0.000 0.913 28 D HN -0.041 nan 8.370 nan 0.000 0.523 29 K N -1.068 119.346 120.400 0.023 0.000 3.274 29 K HA -0.173 4.147 4.320 -0.000 0.000 0.300 29 K C 1.062 177.675 176.600 0.023 0.000 1.230 29 K CA 0.568 56.867 56.287 0.020 0.000 0.884 29 K CB -2.044 30.465 32.500 0.015 0.000 1.242 29 K HN 0.300 nan 8.250 nan 0.000 0.467 30 L N -0.898 120.343 121.223 0.031 0.000 2.201 30 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 30 L C 0.476 177.363 176.870 0.029 0.000 1.105 30 L CA 0.666 55.524 54.840 0.031 0.000 0.775 30 L CB 0.056 42.139 42.059 0.041 0.000 0.913 30 L HN 0.164 nan 8.230 nan 0.000 0.440 31 L N 0.003 121.244 121.223 0.030 0.000 2.404 31 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 31 L C -0.895 175.988 176.870 0.021 0.000 0.980 31 L CA -0.107 54.749 54.840 0.028 0.000 0.836 31 L CB 1.589 43.670 42.059 0.036 0.000 1.238 31 L HN -0.066 nan 8.230 nan 0.000 0.408 32 E N 5.970 126.180 120.200 0.017 0.000 2.191 32 E HA 0.624 4.974 4.350 -0.000 0.000 0.263 32 E C -1.444 175.162 176.600 0.010 0.000 0.881 32 E CA -0.580 55.827 56.400 0.012 0.000 0.757 32 E CB 2.360 32.066 29.700 0.010 0.000 1.147 32 E HN 0.492 nan 8.360 nan 0.000 0.414 33 L N 2.399 123.626 121.223 0.007 0.000 2.388 33 L HA 0.432 4.772 4.340 -0.000 0.000 0.264 33 L C -0.358 176.512 176.870 -0.000 0.000 0.998 33 L CA -0.919 53.925 54.840 0.005 0.000 0.817 33 L CB 2.204 44.267 42.059 0.006 0.000 1.338 33 L HN 0.413 nan 8.230 nan 0.000 0.414 34 N N 1.371 120.070 118.700 -0.001 0.000 2.515 34 N HA 0.662 5.402 4.740 -0.000 0.000 0.279 34 N C -1.281 174.222 175.510 -0.012 0.000 1.164 34 N CA -0.546 52.502 53.050 -0.004 0.000 0.982 34 N CB 1.226 39.713 38.487 0.000 0.000 1.170 34 N HN 0.307 nan 8.380 nan 0.000 0.474 35 L N 0.783 121.994 121.223 -0.021 0.000 2.354 35 L HA 0.636 4.975 4.340 -0.000 0.000 0.269 35 L C -0.341 176.506 176.870 -0.038 0.000 1.005 35 L CA -0.636 54.177 54.840 -0.044 0.000 0.819 35 L CB 1.756 43.773 42.059 -0.071 0.000 1.311 35 L HN 0.651 nan 8.230 nan 0.000 0.423 36 S N 0.164 115.833 115.700 -0.052 0.000 2.579 36 S HA 0.578 5.048 4.470 -0.000 0.000 0.272 36 S C -1.120 173.444 174.600 -0.061 0.000 1.141 36 S CA -0.873 57.317 58.200 -0.016 0.000 0.843 36 S CB 1.136 64.351 63.200 0.025 0.000 1.122 36 S HN 0.329 nan 8.310 nan 0.000 0.468 37 Y N 2.513 122.800 120.300 -0.020 0.000 2.411 37 Y HA 0.344 4.891 4.550 -0.005 0.000 0.333 37 Y C -1.771 174.118 175.900 -0.019 0.000 1.186 37 Y CA -1.022 57.060 58.100 -0.029 0.000 1.381 37 Y CB 0.652 39.089 38.460 -0.037 0.000 1.273 37 Y HN 0.501 nan 8.280 nan 0.000 0.546 38 P HA 0.042 nan 4.420 nan 0.000 0.272 38 P C -0.287 177.064 177.300 0.085 0.000 1.240 38 P CA -0.230 62.919 63.100 0.082 0.000 0.791 38 P CB 0.995 32.729 31.700 0.058 0.000 0.978 39 K N 0.698 121.130 120.400 0.054 0.000 2.152 39 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 39 K C 1.620 178.239 176.600 0.032 0.000 1.048 39 K CA 1.739 58.049 56.287 0.038 0.000 0.933 39 K CB -0.184 32.333 32.500 0.028 0.000 0.721 39 K HN 0.457 nan 8.250 nan 0.000 0.447 40 E N 0.027 120.249 120.200 0.038 0.000 2.338 40 E HA -0.037 4.313 4.350 -0.000 0.000 0.197 40 E C 0.788 177.407 176.600 0.032 0.000 1.007 40 E CA 0.845 57.265 56.400 0.034 0.000 0.849 40 E CB 0.161 29.884 29.700 0.037 0.000 0.774 40 E HN 0.209 nan 8.360 nan 0.000 0.506 41 M N -0.876 118.748 119.600 0.041 0.000 2.911 41 M HA 0.286 4.766 4.480 -0.000 0.000 0.381 41 M C 0.246 176.508 176.300 -0.064 0.000 1.287 41 M CA -0.037 55.273 55.300 0.017 0.000 0.858 41 M CB 1.435 34.079 32.600 0.072 0.000 1.385 41 M HN 0.230 nan 8.290 nan 0.000 0.504 42 G N -0.179 108.590 108.800 -0.051 0.000 2.157 42 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 42 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 42 G C 0.174 175.034 174.900 -0.068 0.000 0.979 42 G CA -0.130 44.913 45.100 -0.096 0.000 0.650 42 G HN 0.638 nan 8.290 nan 0.000 0.529 43 G N -0.765 108.048 108.800 0.021 0.000 2.753 43 G HA2 0.682 4.642 3.960 -0.000 0.000 0.285 43 G HA3 0.682 4.642 3.960 -0.000 0.000 0.285 43 G C 1.147 176.081 174.900 0.057 0.000 1.344 43 G CA 0.792 45.941 45.100 0.082 0.000 1.050 43 G HN 1.163 nan 8.290 nan 0.000 0.532 44 S N -2.022 113.714 115.700 0.061 0.000 2.501 44 S HA 0.250 4.720 4.470 -0.000 0.000 0.220 44 S C 1.875 176.498 174.600 0.037 0.000 0.997 44 S CA 1.028 59.252 58.200 0.040 0.000 0.919 44 S CB -0.008 63.213 63.200 0.034 0.000 0.778 44 S HN 2.262 nan 8.310 nan 0.000 0.523 45 G N 1.146 109.975 108.800 0.048 0.000 2.321 45 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.287 45 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.287 45 G C 0.577 175.491 174.900 0.025 0.000 1.018 45 G CA 0.888 46.009 45.100 0.036 0.000 0.855 45 G HN 0.543 nan 8.290 nan 0.000 0.507 46 T N -0.721 113.847 114.554 0.023 0.000 2.978 46 T HA 0.484 4.834 4.350 -0.000 0.000 0.262 46 T C 1.599 176.307 174.700 0.013 0.000 1.063 46 T CA 1.782 63.892 62.100 0.017 0.000 1.140 46 T CB 0.172 69.050 68.868 0.017 0.000 0.886 46 T HN 1.256 nan 8.240 nan 0.000 0.470 47 A N 0.827 123.653 122.820 0.010 0.000 2.578 47 A HA 0.723 5.043 4.320 -0.000 0.000 0.255 47 A C 0.227 177.809 177.584 -0.002 0.000 1.251 47 A CA -0.717 51.322 52.037 0.003 0.000 0.882 47 A CB 0.290 19.290 19.000 -0.000 0.000 1.416 47 A HN 0.189 nan 8.150 nan 0.000 0.462 48 T N 1.196 115.746 114.554 -0.007 0.000 2.754 48 T HA 0.492 4.842 4.350 -0.000 0.000 0.286 48 T C -0.073 174.607 174.700 -0.033 0.000 0.997 48 T CA 0.200 62.295 62.100 -0.009 0.000 0.982 48 T CB 0.198 69.066 68.868 -0.001 0.000 1.027 48 T HN 0.918 nan 8.240 nan 0.000 0.529 49 N N -1.101 117.581 118.700 -0.031 0.000 2.732 49 N HA 0.412 5.151 4.740 -0.000 0.000 0.259 49 N C -2.915 172.574 175.510 -0.035 0.000 1.402 49 N CA -1.795 51.212 53.050 -0.071 0.000 0.829 49 N CB 0.769 39.206 38.487 -0.084 0.000 1.495 49 N HN 0.057 nan 8.380 nan 0.000 0.511 50 P HA -0.005 nan 4.420 nan 0.000 0.223 50 P C 0.305 177.640 177.300 0.058 0.000 1.151 50 P CA 1.117 64.211 63.100 -0.011 0.000 0.787 50 P CB 0.276 31.937 31.700 -0.065 0.000 0.788 51 E N -0.526 119.702 120.200 0.046 0.000 2.072 51 E HA -0.129 4.220 4.350 -0.000 0.000 0.190 51 E C 2.103 178.791 176.600 0.147 0.000 0.982 51 E CA 1.019 57.486 56.400 0.112 0.000 0.803 51 E CB -0.740 29.002 29.700 0.071 0.000 0.755 51 E HN 0.344 nan 8.360 nan 0.000 0.453 52 Q N 0.054 119.908 119.800 0.090 0.000 2.096 52 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 52 Q C 2.201 178.265 176.000 0.107 0.000 0.982 52 Q CA 1.061 56.913 55.803 0.082 0.000 0.850 52 Q CB -0.174 28.593 28.738 0.048 0.000 0.901 52 Q HN 0.289 nan 8.270 nan 0.000 0.422 53 L N -0.670 120.625 121.223 0.120 0.000 2.056 53 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 53 L C 2.254 179.262 176.870 0.231 0.000 1.078 53 L CA 0.855 55.779 54.840 0.141 0.000 0.749 53 L CB -0.354 41.774 42.059 0.116 0.000 0.901 53 L HN 0.183 nan 8.230 nan 0.000 0.433 54 F N 0.655 120.673 119.950 0.114 0.000 2.134 54 F HA -0.202 4.327 4.527 0.003 0.000 0.299 54 F C 2.425 178.364 175.800 0.231 0.000 1.097 54 F CA 1.049 59.167 58.000 0.197 0.000 1.264 54 F CB -0.405 38.686 39.000 0.153 0.000 1.001 54 F HN 0.007 nan 8.300 nan 0.000 0.479 55 A N -0.461 122.464 122.820 0.175 0.000 1.883 55 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 55 A C 2.391 179.975 177.584 -0.000 0.000 1.186 55 A CA 1.971 54.041 52.037 0.055 0.000 0.624 55 A CB -1.553 17.491 19.000 0.073 0.000 0.822 55 A HN 0.324 nan 8.150 nan 0.000 0.444 56 V N 0.092 120.023 119.914 0.029 0.000 2.343 56 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 56 V C 2.433 178.506 176.094 -0.036 0.000 1.051 56 V CA 2.611 64.914 62.300 0.005 0.000 1.036 56 V CB -1.010 30.829 31.823 0.026 0.000 0.654 56 V HN 0.552 nan 8.190 nan 0.000 0.451 57 G N -1.995 106.793 108.800 -0.021 0.000 2.421 57 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.216 57 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.216 57 G C 1.649 176.219 174.900 -0.550 0.000 1.171 57 G CA 1.296 46.320 45.100 -0.127 0.000 0.775 57 G HN 0.620 nan 8.290 nan 0.000 0.543 58 Y N 1.254 121.151 120.300 -0.670 0.000 2.220 58 Y HA 0.055 4.605 4.550 0.000 0.000 0.291 58 Y C 3.115 178.793 175.900 -0.370 0.000 1.129 58 Y CA 0.669 58.320 58.100 -0.749 0.000 1.161 58 Y CB 0.097 38.193 38.460 -0.607 0.000 0.997 58 Y HN 0.298 nan 8.280 nan 0.000 0.522 59 A N 0.471 123.242 122.820 -0.082 0.000 1.883 59 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 59 A C 2.305 179.877 177.584 -0.020 0.000 1.186 59 A CA 1.969 53.975 52.037 -0.050 0.000 0.624 59 A CB -1.315 17.659 19.000 -0.043 0.000 0.822 59 A HN 0.557 nan 8.150 nan 0.000 0.444 60 A N -1.437 121.342 122.820 -0.069 0.000 1.873 60 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 60 A C 2.399 179.939 177.584 -0.073 0.000 1.186 60 A CA 1.606 53.605 52.037 -0.064 0.000 0.616 60 A CB -1.389 17.569 19.000 -0.070 0.000 0.823 60 A HN 0.697 nan 8.150 nan 0.000 0.442 61 C N -1.848 117.358 119.300 -0.157 0.000 2.432 61 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 61 C C 2.413 177.426 174.990 0.038 0.000 1.249 61 C CA 1.276 60.212 59.018 -0.137 0.000 1.725 61 C CB -1.465 26.020 27.740 -0.425 0.000 2.028 61 C HN 0.627 nan 8.230 nan 0.000 0.477 62 F N 0.914 120.844 119.950 -0.034 0.000 2.146 62 F HA -0.015 4.511 4.527 -0.000 0.000 0.298 62 F C 2.715 178.501 175.800 -0.023 0.000 1.096 62 F CA 1.856 59.866 58.000 0.017 0.000 1.275 62 F CB -0.738 38.259 39.000 -0.005 0.000 1.008 62 F HN 0.226 nan 8.300 nan 0.000 0.480 63 S N 0.048 115.752 115.700 0.007 0.000 2.374 63 S HA -0.305 4.164 4.470 -0.000 0.000 0.227 63 S C 2.030 176.571 174.600 -0.098 0.000 1.037 63 S CA 2.059 60.217 58.200 -0.070 0.000 1.024 63 S CB -0.697 62.490 63.200 -0.021 0.000 0.861 63 S HN 0.575 nan 8.310 nan 0.000 0.456 64 N N 0.752 119.412 118.700 -0.068 0.000 2.142 64 N HA 0.062 4.802 4.740 -0.000 0.000 0.186 64 N C 1.780 177.258 175.510 -0.054 0.000 1.023 64 N CA 1.358 54.377 53.050 -0.052 0.000 0.852 64 N CB -0.522 37.938 38.487 -0.045 0.000 0.998 64 N HN 0.447 nan 8.380 nan 0.000 0.424 65 A N 0.445 123.204 122.820 -0.102 0.000 1.902 65 A HA -0.097 4.222 4.320 -0.000 0.000 0.217 65 A C 2.203 179.713 177.584 -0.125 0.000 1.181 65 A CA 1.092 53.071 52.037 -0.096 0.000 0.623 65 A CB -0.753 18.175 19.000 -0.121 0.000 0.818 65 A HN 0.378 nan 8.150 nan 0.000 0.443 66 I N -0.448 119.957 120.570 -0.275 0.000 2.179 66 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 66 I C 2.376 178.429 176.117 -0.105 0.000 1.088 66 I CA 1.151 62.312 61.300 -0.231 0.000 1.357 66 I CB -0.345 37.479 38.000 -0.293 0.000 1.051 66 I HN 0.291 nan 8.210 nan 0.000 0.409 67 L N -0.166 121.014 121.223 -0.073 0.000 2.046 67 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 67 L C 2.714 179.582 176.870 -0.003 0.000 1.077 67 L CA 1.573 56.392 54.840 -0.034 0.000 0.747 67 L CB -0.863 41.183 42.059 -0.022 0.000 0.896 67 L HN 0.344 nan 8.230 nan 0.000 0.432 68 H N -0.311 118.717 119.070 -0.071 0.000 2.293 68 H HA -0.157 4.399 4.556 0.000 0.000 0.300 68 H C 2.080 177.379 175.328 -0.048 0.000 1.082 68 H CA 2.174 58.191 56.048 -0.052 0.000 1.308 68 H CB -0.114 29.620 29.762 -0.047 0.000 1.375 68 H HN 0.002 nan 8.280 nan 0.000 0.495 69 V N 0.887 120.749 119.914 -0.086 0.000 2.358 69 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 69 V C 2.788 178.805 176.094 -0.129 0.000 1.047 69 V CA 1.546 63.765 62.300 -0.136 0.000 1.035 69 V CB -1.333 30.464 31.823 -0.044 0.000 0.658 69 V HN 0.710 nan 8.190 nan 0.000 0.452 70 A N 0.026 122.790 122.820 -0.094 0.000 1.917 70 A HA -0.302 4.017 4.320 -0.000 0.000 0.219 70 A C 2.410 179.943 177.584 -0.085 0.000 1.182 70 A CA 2.332 54.324 52.037 -0.076 0.000 0.633 70 A CB -0.588 18.377 19.000 -0.060 0.000 0.819 70 A HN 0.489 nan 8.150 nan 0.000 0.448 71 R N -0.641 119.797 120.500 -0.105 0.000 2.073 71 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 71 R C 1.949 178.175 176.300 -0.124 0.000 1.134 71 R CA 1.498 57.536 56.100 -0.102 0.000 0.952 71 R CB -0.167 30.074 30.300 -0.098 0.000 0.850 71 R HN 0.470 nan 8.270 nan 0.000 0.433 72 E N -0.007 120.076 120.200 -0.195 0.000 2.204 72 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 72 E C 1.501 178.039 176.600 -0.104 0.000 0.990 72 E CA 1.248 57.544 56.400 -0.174 0.000 0.821 72 E CB -0.066 29.483 29.700 -0.252 0.000 0.750 72 E HN 0.430 nan 8.360 nan 0.000 0.477 73 A N 0.584 123.349 122.820 -0.091 0.000 2.251 73 A HA 0.011 4.330 4.320 -0.000 0.000 0.209 73 A C 0.599 178.154 177.584 -0.048 0.000 1.187 73 A CA 0.056 52.057 52.037 -0.060 0.000 0.823 73 A CB -0.201 18.767 19.000 -0.052 0.000 0.846 73 A HN 0.162 nan 8.150 nan 0.000 0.486 74 K N -0.811 119.558 120.400 -0.052 0.000 3.077 74 K HA -0.134 4.186 4.320 -0.000 0.000 0.264 74 K C -0.725 175.855 176.600 -0.033 0.000 1.008 74 K CA 0.619 56.882 56.287 -0.040 0.000 0.740 74 K CB -1.945 30.536 32.500 -0.032 0.000 1.273 74 K HN 0.250 nan 8.250 nan 0.000 0.477 75 V N 1.160 121.052 119.914 -0.037 0.000 2.364 75 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 75 V C 0.659 176.735 176.094 -0.030 0.000 1.036 75 V CA -0.395 61.887 62.300 -0.031 0.000 0.880 75 V CB 1.386 33.190 31.823 -0.032 0.000 0.991 75 V HN 0.392 nan 8.190 nan 0.000 0.460 76 A N 7.575 130.381 122.820 -0.024 0.000 2.476 76 A HA 0.540 4.859 4.320 -0.000 0.000 0.275 76 A C -0.360 177.212 177.584 -0.021 0.000 1.133 76 A CA 0.203 52.228 52.037 -0.021 0.000 0.797 76 A CB -0.348 18.642 19.000 -0.016 0.000 1.081 76 A HN 0.791 nan 8.150 nan 0.000 0.510 77 L N 3.522 124.731 121.223 -0.023 0.000 2.385 77 L HA 0.400 4.740 4.340 -0.000 0.000 0.273 77 L C 0.589 177.448 176.870 -0.018 0.000 0.990 77 L CA -0.847 53.980 54.840 -0.021 0.000 0.821 77 L CB 2.171 44.214 42.059 -0.028 0.000 1.279 77 L HN 0.660 nan 8.230 nan 0.000 0.412 78 K N 1.691 122.083 120.400 -0.013 0.000 2.356 78 K HA 0.121 4.441 4.320 -0.000 0.000 0.195 78 K C -0.010 176.584 176.600 -0.010 0.000 1.037 78 K CA 0.464 56.745 56.287 -0.011 0.000 1.014 78 K CB 0.492 32.987 32.500 -0.008 0.000 0.815 78 K HN 0.775 nan 8.250 nan 0.000 0.507 79 E N -1.672 118.521 120.200 -0.011 0.000 2.417 79 E HA 0.557 4.907 4.350 -0.000 0.000 0.280 79 E C -1.673 174.921 176.600 -0.011 0.000 1.112 79 E CA -1.037 55.358 56.400 -0.009 0.000 0.863 79 E CB 1.079 30.779 29.700 -0.001 0.000 1.346 79 E HN -0.116 nan 8.360 nan 0.000 0.443 80 A N 1.512 124.324 122.820 -0.013 0.000 3.127 80 A HA 0.505 4.825 4.320 -0.000 0.000 0.319 80 A C -2.706 174.876 177.584 -0.004 0.000 1.104 80 A CA -1.376 50.647 52.037 -0.022 0.000 0.802 80 A CB 0.391 19.355 19.000 -0.060 0.000 1.193 80 A HN 0.331 nan 8.150 nan 0.000 0.479 81 P HA 0.253 nan 4.420 nan 0.000 0.263 81 P C -0.467 176.857 177.300 0.040 0.000 1.195 81 P CA 0.410 63.563 63.100 0.090 0.000 0.762 81 P CB 1.056 32.869 31.700 0.187 0.000 0.799 82 V N 4.295 124.226 119.914 0.029 0.000 2.577 82 V HA 0.306 4.426 4.120 -0.000 0.000 0.303 82 V C 0.002 176.095 176.094 -0.001 0.000 1.042 82 V CA -0.358 61.920 62.300 -0.037 0.000 0.872 82 V CB 2.343 34.197 31.823 0.052 0.000 0.998 82 V HN 0.378 nan 8.190 nan 0.000 0.423 83 T N 4.531 119.072 114.554 -0.022 0.000 2.743 83 T HA 0.645 4.995 4.350 -0.000 0.000 0.292 83 T C 0.123 174.779 174.700 -0.074 0.000 0.972 83 T CA -0.178 61.938 62.100 0.026 0.000 0.967 83 T CB 1.298 70.254 68.868 0.146 0.000 0.926 83 T HN 0.886 nan 8.240 nan 0.000 0.459 84 A N 3.453 126.220 122.820 -0.089 0.000 2.274 84 A HA 0.650 4.969 4.320 -0.000 0.000 0.309 84 A C 0.348 177.888 177.584 -0.073 0.000 1.226 84 A CA -0.624 51.321 52.037 -0.154 0.000 0.853 84 A CB 0.401 19.282 19.000 -0.198 0.000 1.146 84 A HN 0.680 nan 8.150 nan 0.000 0.518 85 T N 2.398 116.910 114.554 -0.070 0.000 2.770 85 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 85 T C -0.548 174.164 174.700 0.021 0.000 0.988 85 T CA -0.253 61.839 62.100 -0.013 0.000 0.957 85 T CB 1.011 69.871 68.868 -0.013 0.000 0.930 85 T HN 0.407 nan 8.240 nan 0.000 0.443 86 V N 2.968 122.923 119.914 0.068 0.000 2.444 86 V HA 0.795 4.915 4.120 -0.000 0.000 0.294 86 V C 0.548 176.702 176.094 0.100 0.000 1.022 86 V CA -0.681 61.695 62.300 0.128 0.000 0.850 86 V CB 1.755 33.712 31.823 0.223 0.000 0.992 86 V HN 1.009 nan 8.190 nan 0.000 0.426 87 G N 3.609 112.464 108.800 0.092 0.000 2.473 87 G HA2 0.827 4.786 3.960 -0.000 0.000 0.321 87 G HA3 0.827 4.786 3.960 -0.000 0.000 0.321 87 G C -1.407 173.541 174.900 0.079 0.000 1.200 87 G CA -0.638 44.507 45.100 0.074 0.000 0.963 87 G HN 0.701 nan 8.290 nan 0.000 0.483 88 I N 0.318 120.935 120.570 0.078 0.000 2.647 88 I HA 0.822 4.992 4.170 -0.000 0.000 0.295 88 I C 0.012 176.207 176.117 0.130 0.000 1.078 88 I CA -0.563 60.795 61.300 0.096 0.000 1.048 88 I CB 2.175 40.216 38.000 0.069 0.000 1.239 88 I HN 0.833 nan 8.210 nan 0.000 0.421 89 G N 5.819 114.729 108.800 0.182 0.000 2.608 89 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 89 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 89 G C -3.283 171.740 174.900 0.206 0.000 1.425 89 G CA -0.856 44.367 45.100 0.204 0.000 0.787 89 G HN 0.354 nan 8.290 nan 0.000 0.484 90 P HA 0.184 nan 4.420 nan 0.000 0.275 90 P C -0.558 176.644 177.300 -0.163 0.000 1.227 90 P CA -0.260 62.693 63.100 -0.246 0.000 0.781 90 P CB 1.205 32.764 31.700 -0.235 0.000 0.906 91 N N 0.660 119.226 118.700 -0.224 0.000 2.405 91 N HA 0.204 4.943 4.740 -0.000 0.000 0.269 91 N C 1.236 176.668 175.510 -0.130 0.000 1.249 91 N CA -0.519 52.455 53.050 -0.127 0.000 0.974 91 N CB -0.764 37.666 38.487 -0.096 0.000 1.204 91 N HN 0.387 nan 8.380 nan 0.000 0.565 92 G N -2.017 106.732 108.800 -0.085 0.000 3.124 92 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.212 92 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.212 92 G C 0.377 175.230 174.900 -0.079 0.000 1.181 92 G CA -0.016 45.039 45.100 -0.075 0.000 0.803 92 G HN 0.634 nan 8.290 nan 0.000 0.529 93 Q N -1.125 118.617 119.800 -0.098 0.000 2.127 93 Q HA 0.306 4.646 4.340 -0.000 0.000 0.222 93 Q C 1.346 177.288 176.000 -0.095 0.000 0.794 93 Q CA 0.250 56.005 55.803 -0.079 0.000 1.010 93 Q CB 1.318 30.020 28.738 -0.060 0.000 1.170 93 Q HN 0.387 nan 8.270 nan 0.000 0.479 94 G N 0.037 108.748 108.800 -0.149 0.000 2.179 94 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.220 94 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.220 94 G C 0.274 175.038 174.900 -0.226 0.000 0.990 94 G CA -0.281 44.720 45.100 -0.164 0.000 0.646 94 G HN 0.498 nan 8.290 nan 0.000 0.517 95 G N -1.001 107.633 108.800 -0.276 0.000 3.107 95 G HA2 0.805 4.765 3.960 -0.000 0.000 0.232 95 G HA3 0.805 4.765 3.960 -0.000 0.000 0.232 95 G C -0.861 173.660 174.900 -0.631 0.000 1.339 95 G CA -1.142 43.796 45.100 -0.270 0.000 1.033 95 G HN 0.395 nan 8.290 nan 0.000 0.567 96 F N -0.725 119.222 119.950 -0.006 0.000 2.588 96 F HA 0.753 5.277 4.527 -0.005 0.000 0.314 96 F C 0.397 176.187 175.800 -0.017 0.000 1.069 96 F CA -0.645 57.352 58.000 -0.005 0.000 0.931 96 F CB 2.700 41.702 39.000 0.003 0.000 1.260 96 F HN 0.660 nan 8.300 nan 0.000 0.465 97 A N 2.174 125.087 122.820 0.155 0.000 2.539 97 A HA 0.856 5.176 4.320 -0.000 0.000 0.296 97 A C -1.618 176.011 177.584 0.074 0.000 1.073 97 A CA -0.713 51.368 52.037 0.073 0.000 0.700 97 A CB 1.386 20.406 19.000 0.033 0.000 1.296 97 A HN 0.733 nan 8.150 nan 0.000 0.405 98 L N 1.216 122.460 121.223 0.035 0.000 2.343 98 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 98 L C 0.216 177.128 176.870 0.069 0.000 1.056 98 L CA -0.465 54.401 54.840 0.044 0.000 0.804 98 L CB 1.818 43.873 42.059 -0.007 0.000 1.203 98 L HN 0.677 nan 8.230 nan 0.000 0.440 99 S N 1.283 117.033 115.700 0.083 0.000 2.501 99 S HA 0.732 5.201 4.470 -0.000 0.000 0.301 99 S C -0.538 174.125 174.600 0.105 0.000 1.096 99 S CA -0.621 57.627 58.200 0.080 0.000 1.063 99 S CB 2.264 65.498 63.200 0.056 0.000 1.042 99 S HN 0.289 nan 8.310 nan 0.000 0.494 100 V N 1.541 121.508 119.914 0.088 0.000 2.686 100 V HA 0.823 4.943 4.120 -0.000 0.000 0.306 100 V C -0.431 175.633 176.094 -0.050 0.000 1.065 100 V CA -0.697 61.638 62.300 0.058 0.000 0.894 100 V CB 1.659 33.569 31.823 0.144 0.000 1.004 100 V HN 1.009 nan 8.190 nan 0.000 0.424 101 A N 5.335 128.091 122.820 -0.107 0.000 2.365 101 A HA 0.964 5.284 4.320 -0.000 0.000 0.318 101 A C -1.180 176.237 177.584 -0.278 0.000 1.091 101 A CA -0.569 51.367 52.037 -0.169 0.000 0.763 101 A CB 1.315 20.255 19.000 -0.100 0.000 1.248 101 A HN 0.798 nan 8.150 nan 0.000 0.442 102 L N 1.997 122.993 121.223 -0.379 0.000 2.342 102 L HA 0.649 4.989 4.340 -0.000 0.000 0.276 102 L C 0.168 176.855 176.870 -0.306 0.000 0.997 102 L CA -0.501 54.059 54.840 -0.467 0.000 0.838 102 L CB 1.889 43.404 42.059 -0.907 0.000 1.224 102 L HN 0.786 nan 8.230 nan 0.000 0.416 103 A N 3.077 125.755 122.820 -0.237 0.000 2.277 103 A HA 0.811 5.131 4.320 -0.000 0.000 0.318 103 A C 0.079 177.366 177.584 -0.495 0.000 1.339 103 A CA -0.392 51.489 52.037 -0.260 0.000 0.875 103 A CB 0.919 19.834 19.000 -0.141 0.000 1.158 103 A HN 0.720 nan 8.150 nan 0.000 0.514 104 A N 2.948 125.562 122.820 -0.344 0.000 2.327 104 A HA 0.661 4.981 4.320 -0.000 0.000 0.283 104 A C -0.283 177.045 177.584 -0.427 0.000 1.127 104 A CA -0.463 51.376 52.037 -0.329 0.000 0.810 104 A CB 0.240 19.198 19.000 -0.070 0.000 1.066 104 A HN 0.836 nan 8.150 nan 0.000 0.492 105 H N 3.048 122.123 119.070 0.008 0.000 2.675 105 H HA 0.415 4.970 4.556 -0.000 0.000 0.258 105 H C -0.686 174.639 175.328 -0.005 0.000 1.271 105 H CA -0.121 55.927 56.048 -0.001 0.000 1.462 105 H CB 0.174 29.934 29.762 -0.004 0.000 1.467 105 H HN 0.728 nan 8.280 nan 0.000 0.501 106 I N -1.771 118.834 120.570 0.059 0.000 2.892 106 I HA 0.753 4.923 4.170 -0.000 0.000 0.306 106 I C 0.233 176.362 176.117 0.019 0.000 1.078 106 I CA -1.462 59.852 61.300 0.025 0.000 1.032 106 I CB 2.315 40.309 38.000 -0.009 0.000 1.229 106 I HN 0.255 nan 8.210 nan 0.000 0.435 107 A N 4.448 127.273 122.820 0.009 0.000 3.117 107 A HA 0.611 4.931 4.320 -0.000 0.000 0.255 107 A C -0.409 177.174 177.584 -0.002 0.000 1.583 107 A CA 0.024 52.063 52.037 0.005 0.000 1.234 107 A CB -0.965 18.035 19.000 0.001 0.000 1.076 107 A HN 0.622 nan 8.150 nan 0.000 0.653 108 L N -0.813 120.410 121.223 -0.001 0.000 2.545 108 L HA 0.591 4.930 4.340 -0.000 0.000 0.258 108 L C -1.403 175.466 176.870 -0.001 0.000 0.942 108 L CA -0.117 54.720 54.840 -0.005 0.000 0.855 108 L CB 1.859 43.911 42.059 -0.012 0.000 1.374 108 L HN 0.325 nan 8.230 nan 0.000 0.411 109 E N 2.073 122.273 120.200 -0.000 0.000 2.423 109 E HA 0.548 4.898 4.350 -0.000 0.000 0.269 109 E C -1.001 175.600 176.600 0.003 0.000 0.948 109 E CA -0.569 55.833 56.400 0.003 0.000 0.802 109 E CB 1.354 31.057 29.700 0.004 0.000 1.339 109 E HN 0.733 nan 8.360 nan 0.000 0.445 110 D N 0.360 120.763 120.400 0.005 0.000 3.369 110 D HA -0.195 4.445 4.640 -0.000 0.000 0.217 110 D C 0.966 177.269 176.300 0.006 0.000 1.532 110 D CA 0.896 54.899 54.000 0.005 0.000 1.126 110 D CB -0.407 40.395 40.800 0.004 0.000 0.683 110 D HN 0.484 nan 8.370 nan 0.000 0.827 111 E N 0.388 120.591 120.200 0.006 0.000 2.150 111 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 111 E C 2.047 178.651 176.600 0.006 0.000 0.985 111 E CA 1.209 57.613 56.400 0.007 0.000 0.814 111 E CB -0.246 29.459 29.700 0.007 0.000 0.752 111 E HN 0.490 nan 8.360 nan 0.000 0.466 112 Q N 0.411 120.212 119.800 0.003 0.000 2.096 112 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 112 Q C 2.016 178.015 176.000 -0.001 0.000 0.982 112 Q CA 1.769 57.572 55.803 -0.000 0.000 0.850 112 Q CB -0.057 28.678 28.738 -0.004 0.000 0.901 112 Q HN 0.235 nan 8.270 nan 0.000 0.422 113 A N 0.862 123.682 122.820 -0.001 0.000 1.898 113 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 113 A C 2.085 179.672 177.584 0.005 0.000 1.181 113 A CA 1.353 53.388 52.037 -0.002 0.000 0.620 113 A CB -0.617 18.382 19.000 -0.002 0.000 0.819 113 A HN 0.380 nan 8.150 nan 0.000 0.442 114 R N -0.355 120.152 120.500 0.011 0.000 2.083 114 R HA -0.217 4.122 4.340 -0.000 0.000 0.237 114 R C 2.371 178.688 176.300 0.027 0.000 1.137 114 R CA 2.078 58.191 56.100 0.021 0.000 0.951 114 R CB -0.338 29.974 30.300 0.020 0.000 0.851 114 R HN 0.708 nan 8.270 nan 0.000 0.434 115 Q N 0.352 120.164 119.800 0.020 0.000 2.061 115 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 115 Q C 2.275 178.286 176.000 0.019 0.000 0.984 115 Q CA 1.849 57.664 55.803 0.021 0.000 0.846 115 Q CB -0.204 28.542 28.738 0.012 0.000 0.902 115 Q HN 0.360 nan 8.270 nan 0.000 0.421 116 L N 0.021 121.247 121.223 0.004 0.000 2.017 116 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 116 L C 2.100 178.962 176.870 -0.013 0.000 1.073 116 L CA 1.060 55.893 54.840 -0.011 0.000 0.745 116 L CB -0.110 41.933 42.059 -0.027 0.000 0.894 116 L HN 0.055 nan 8.230 nan 0.000 0.432 117 V N -0.708 119.202 119.914 -0.006 0.000 2.667 117 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 117 V C 2.470 178.627 176.094 0.105 0.000 1.065 117 V CA 1.983 64.283 62.300 0.001 0.000 1.083 117 V CB -0.743 31.095 31.823 0.026 0.000 0.692 117 V HN 0.530 nan 8.190 nan 0.000 0.468 118 T N 0.338 114.954 114.554 0.104 0.000 2.708 118 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 118 T C 1.995 176.784 174.700 0.147 0.000 1.037 118 T CA 1.750 63.938 62.100 0.148 0.000 1.146 118 T CB -0.246 68.682 68.868 0.100 0.000 0.865 118 T HN 0.309 nan 8.240 nan 0.000 0.435 119 V N 1.895 121.862 119.914 0.087 0.000 2.287 119 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 119 V C 2.926 179.076 176.094 0.094 0.000 1.053 119 V CA 1.728 64.072 62.300 0.075 0.000 1.027 119 V CB -1.337 30.511 31.823 0.041 0.000 0.646 119 V HN 0.540 nan 8.190 nan 0.000 0.447 120 A N -0.482 122.373 122.820 0.058 0.000 1.917 120 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 120 A C 2.149 179.850 177.584 0.194 0.000 1.182 120 A CA 2.449 54.490 52.037 0.006 0.000 0.633 120 A CB -0.878 17.962 19.000 -0.266 0.000 0.819 120 A HN 0.707 nan 8.150 nan 0.000 0.448 121 H N -0.666 118.548 119.070 0.240 0.000 2.495 121 H HA 0.014 4.570 4.556 -0.001 0.000 0.287 121 H C 2.000 177.468 175.328 0.234 0.000 1.033 121 H CA 1.540 57.835 56.048 0.411 0.000 1.307 121 H CB 0.061 30.047 29.762 0.373 0.000 1.401 121 H HN 0.395 nan 8.280 nan 0.000 0.555 122 Q N -0.553 119.332 119.800 0.141 0.000 2.187 122 Q HA 0.004 4.344 4.340 -0.000 0.000 0.199 122 Q C 2.393 178.426 176.000 0.054 0.000 0.957 122 Q CA 0.846 56.675 55.803 0.042 0.000 0.857 122 Q CB 0.026 28.794 28.738 0.051 0.000 0.929 122 Q HN 0.388 nan 8.270 nan 0.000 0.453 123 V N 0.209 120.176 119.914 0.088 0.000 2.725 123 V HA -0.047 4.073 4.120 -0.000 0.000 0.247 123 V C 1.309 177.444 176.094 0.069 0.000 1.058 123 V CA 0.211 62.552 62.300 0.069 0.000 1.080 123 V CB 0.091 31.962 31.823 0.080 0.000 0.713 123 V HN 0.322 nan 8.190 nan 0.000 0.465 124 C N 4.129 123.509 119.300 0.133 0.000 2.633 124 C HA 0.141 4.601 4.460 -0.000 0.000 0.415 124 C C 0.142 175.217 174.990 0.143 0.000 1.393 124 C CA -0.989 58.133 59.018 0.172 0.000 1.700 124 C CB 0.453 28.424 27.740 0.385 0.000 2.541 124 C HN 0.349 nan 8.230 nan 0.000 0.603 125 P HA -0.130 nan 4.420 nan 0.000 0.218 125 P C 1.044 178.408 177.300 0.106 0.000 1.149 125 P CA 1.747 64.907 63.100 0.101 0.000 0.817 125 P CB -0.060 31.704 31.700 0.106 0.000 0.785 126 Y N 0.696 120.907 120.300 -0.148 0.000 2.224 126 Y HA -0.147 4.404 4.550 0.002 0.000 0.289 126 Y C 2.844 178.576 175.900 -0.280 0.000 1.146 126 Y CA 1.038 58.915 58.100 -0.371 0.000 1.182 126 Y CB -0.549 37.317 38.460 -0.990 0.000 0.983 126 Y HN -0.022 nan 8.280 nan 0.000 0.524 127 S N 0.158 115.919 115.700 0.101 0.000 2.356 127 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 127 S C 1.524 176.149 174.600 0.041 0.000 1.032 127 S CA 1.670 59.981 58.200 0.184 0.000 1.005 127 S CB -0.548 62.781 63.200 0.214 0.000 0.867 127 S HN 0.539 nan 8.310 nan 0.000 0.449 128 N N 1.477 120.192 118.700 0.025 0.000 2.223 128 N HA -0.026 4.713 4.740 -0.000 0.000 0.185 128 N C 1.813 177.321 175.510 -0.004 0.000 1.016 128 N CA 0.938 53.988 53.050 -0.000 0.000 0.863 128 N CB -0.226 38.264 38.487 0.006 0.000 0.983 128 N HN 0.418 nan 8.380 nan 0.000 0.429 129 A N 0.558 123.370 122.820 -0.012 0.000 1.969 129 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 129 A C 2.086 179.664 177.584 -0.010 0.000 1.169 129 A CA 1.431 53.447 52.037 -0.035 0.000 0.635 129 A CB -0.376 18.567 19.000 -0.095 0.000 0.810 129 A HN 0.258 nan 8.150 nan 0.000 0.445 130 V N -3.149 116.785 119.914 0.034 0.000 3.578 130 V HA 0.346 4.465 4.120 -0.000 0.000 0.290 130 V C 0.685 176.820 176.094 0.068 0.000 1.376 130 V CA -0.033 62.309 62.300 0.069 0.000 1.083 130 V CB -0.950 30.972 31.823 0.164 0.000 0.911 130 V HN 0.344 nan 8.190 nan 0.000 0.433 131 R N 1.722 122.247 120.500 0.042 0.000 2.504 131 R HA 0.388 4.728 4.340 -0.000 0.000 0.291 131 R C 1.517 177.834 176.300 0.028 0.000 0.974 131 R CA 1.660 57.776 56.100 0.027 0.000 1.077 131 R CB -0.172 30.125 30.300 -0.006 0.000 0.926 131 R HN 0.939 nan 8.270 nan 0.000 0.407 132 G N 3.361 112.184 108.800 0.038 0.000 2.363 132 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.238 132 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.238 132 G C 0.806 175.725 174.900 0.031 0.000 1.062 132 G CA 0.396 45.514 45.100 0.030 0.000 0.629 132 G HN 0.622 nan 8.290 nan 0.000 0.514 133 N N 0.524 119.243 118.700 0.033 0.000 2.197 133 N HA 0.147 4.887 4.740 -0.000 0.000 0.184 133 N C 1.178 176.713 175.510 0.042 0.000 1.030 133 N CA 1.005 54.071 53.050 0.028 0.000 0.851 133 N CB 0.084 38.581 38.487 0.016 0.000 1.003 133 N HN 0.528 nan 8.380 nan 0.000 0.430 134 I N 1.645 122.256 120.570 0.069 0.000 2.331 134 I HA 0.050 4.220 4.170 -0.000 0.000 0.292 134 I C -0.131 176.043 176.117 0.095 0.000 0.998 134 I CA -0.666 60.688 61.300 0.090 0.000 1.267 134 I CB 1.202 39.288 38.000 0.144 0.000 1.386 134 I HN -0.117 nan 8.210 nan 0.000 0.476 135 D N 7.103 127.546 120.400 0.072 0.000 2.470 135 D HA 0.116 4.756 4.640 -0.000 0.000 0.226 135 D C -0.320 176.017 176.300 0.062 0.000 1.196 135 D CA -0.191 53.850 54.000 0.067 0.000 0.979 135 D CB 0.451 41.278 40.800 0.045 0.000 1.059 135 D HN 0.077 nan 8.370 nan 0.000 0.515 136 V N 4.641 124.611 119.914 0.092 0.000 2.485 136 V HA 0.004 4.124 4.120 -0.000 0.000 0.287 136 V C 0.671 176.729 176.094 -0.059 0.000 1.022 136 V CA -0.089 62.228 62.300 0.030 0.000 1.067 136 V CB 0.905 32.782 31.823 0.089 0.000 0.967 136 V HN 0.392 nan 8.190 nan 0.000 0.479 137 Q N 4.473 124.211 119.800 -0.105 0.000 2.441 137 Q HA 0.331 4.671 4.340 -0.000 0.000 0.234 137 Q C -0.526 175.357 176.000 -0.194 0.000 1.078 137 Q CA -0.174 55.563 55.803 -0.110 0.000 0.907 137 Q CB 1.252 29.949 28.738 -0.068 0.000 1.269 137 Q HN 0.572 nan 8.270 nan 0.000 0.502 138 V N 2.150 121.927 119.914 -0.229 0.000 2.481 138 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 138 V C 0.342 176.346 176.094 -0.150 0.000 1.042 138 V CA -0.415 61.711 62.300 -0.290 0.000 0.928 138 V CB 1.515 33.087 31.823 -0.418 0.000 0.986 138 V HN 0.787 nan 8.190 nan 0.000 0.462 139 S N 3.204 118.828 115.700 -0.126 0.000 2.595 139 S HA 0.861 5.331 4.470 -0.000 0.000 0.281 139 S C -1.176 173.390 174.600 -0.057 0.000 1.117 139 S CA -0.799 57.359 58.200 -0.070 0.000 0.873 139 S CB 2.109 65.274 63.200 -0.057 0.000 1.108 139 S HN 0.428 nan 8.310 nan 0.000 0.477 140 V N 2.478 122.374 119.914 -0.030 0.000 2.443 140 V HA 0.488 4.608 4.120 -0.000 0.000 0.293 140 V C -0.576 175.517 176.094 -0.002 0.000 1.021 140 V CA -0.920 61.367 62.300 -0.022 0.000 0.848 140 V CB 0.855 32.675 31.823 -0.005 0.000 0.998 140 V HN 1.029 nan 8.190 nan 0.000 0.424 141 N N 3.830 122.539 118.700 0.015 0.000 2.721 141 N HA -0.218 4.521 4.740 -0.000 0.000 0.249 141 N C 1.171 176.712 175.510 0.050 0.000 1.072 141 N CA 1.699 54.782 53.050 0.056 0.000 0.710 141 N CB -1.180 37.331 38.487 0.039 0.000 0.993 141 N HN 1.626 nan 8.380 nan 0.000 0.547 142 G N -2.007 106.823 108.800 0.049 0.000 2.195 142 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.246 142 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.246 142 G C -0.099 174.809 174.900 0.014 0.000 0.984 142 G CA 0.430 45.552 45.100 0.037 0.000 0.633 142 G HN 0.408 nan 8.290 nan 0.000 0.525 143 L N 0.895 122.123 121.223 0.007 0.000 2.329 143 L HA 0.774 5.114 4.340 -0.000 0.000 0.279 143 L C 1.026 177.892 176.870 -0.007 0.000 1.014 143 L CA -0.707 54.134 54.840 0.002 0.000 0.814 143 L CB 1.810 43.872 42.059 0.006 0.000 1.257 143 L HN 0.290 nan 8.230 nan 0.000 0.424 144 A N 2.570 125.386 122.820 -0.007 0.000 2.531 144 A HA 0.203 4.523 4.320 -0.000 0.000 0.236 144 A C -0.110 177.470 177.584 -0.007 0.000 1.062 144 A CA -0.181 51.848 52.037 -0.013 0.000 0.760 144 A CB 0.190 19.186 19.000 -0.007 0.000 0.995 144 A HN 0.580 nan 8.150 nan 0.000 0.501 145 L N 0.000 121.215 121.223 -0.013 0.000 2.949 145 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 145 L CA 0.000 54.843 54.840 0.006 0.000 0.813 145 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502