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 2j01_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 K N 0.963 121.322 120.400 -0.068 0.000 2.137 2 K HA 0.977 5.297 4.320 0.000 0.000 0.251 2 K C -1.367 174.966 176.600 -0.445 0.000 1.048 2 K CA -0.665 55.496 56.287 -0.209 0.000 0.873 2 K CB 1.895 34.315 32.500 -0.134 0.000 1.442 2 K HN 0.727 nan 8.250 nan 0.000 0.467 3 T N -0.152 113.817 114.554 -0.975 0.000 2.770 3 T HA 0.463 4.813 4.350 0.000 0.000 0.323 3 T C -1.925 171.888 174.700 -1.480 0.000 1.683 3 T CA -0.911 60.536 62.100 -1.089 0.000 1.024 3 T CB 0.663 69.290 68.868 -0.400 0.000 1.557 3 T HN 0.510 nan 8.240 nan 0.000 0.494 4 Y N -0.735 119.565 120.300 0.000 0.000 2.583 4 Y HA 0.557 5.107 4.550 0.000 0.000 0.303 4 Y C -0.866 175.035 175.900 0.003 0.000 1.108 4 Y CA -1.140 56.964 58.100 0.006 0.000 1.252 4 Y CB -0.364 38.104 38.460 0.014 0.000 1.114 4 Y HN 0.383 nan 8.280 nan 0.000 0.594 5 V N 3.135 123.089 119.914 0.067 0.000 2.715 5 V HA 0.736 4.856 4.120 0.000 0.000 0.310 5 V C -1.918 174.199 176.094 0.039 0.000 1.054 5 V CA -1.498 60.833 62.300 0.051 0.000 0.928 5 V CB 2.427 34.259 31.823 0.015 0.000 1.007 5 V HN 0.476 nan 8.190 nan 0.000 0.437 6 P HA 0.572 nan 4.420 nan 0.000 0.299 6 P C -0.922 176.392 177.300 0.022 0.000 1.323 6 P CA -0.765 62.356 63.100 0.035 0.000 0.896 6 P CB 2.028 33.755 31.700 0.046 0.000 1.081 7 K N 0.550 120.963 120.400 0.022 0.000 2.583 7 K HA 0.204 4.524 4.320 0.000 0.000 0.266 7 K C 0.462 177.076 176.600 0.022 0.000 1.037 7 K CA -0.656 55.642 56.287 0.017 0.000 0.996 7 K CB 0.237 32.746 32.500 0.015 0.000 1.307 7 K HN 0.429 nan 8.250 nan 0.000 0.502 8 Q N 1.480 121.293 119.800 0.021 0.000 2.276 8 Q HA 0.046 4.386 4.340 0.000 0.000 0.267 8 Q C -0.003 176.017 176.000 0.033 0.000 1.135 8 Q CA -0.382 55.437 55.803 0.027 0.000 0.910 8 Q CB 0.145 28.897 28.738 0.024 0.000 1.271 8 Q HN 0.239 nan 8.270 nan 0.000 0.417 9 V N 1.824 121.763 119.914 0.041 0.000 3.815 9 V HA 0.124 4.244 4.120 0.000 0.000 0.269 9 V C 0.173 176.298 176.094 0.052 0.000 0.928 9 V CA -0.325 62.004 62.300 0.048 0.000 0.912 9 V CB 0.596 32.453 31.823 0.057 0.000 1.227 9 V HN 0.672 nan 8.190 nan 0.000 0.404 10 E N 0.917 121.154 120.200 0.061 0.000 2.343 10 E HA 0.377 4.727 4.350 0.000 0.000 0.260 10 E C -2.697 173.954 176.600 0.084 0.000 0.908 10 E CA -1.868 54.571 56.400 0.064 0.000 0.814 10 E CB 1.087 30.820 29.700 0.055 0.000 1.302 10 E HN 0.514 nan 8.360 nan 0.000 0.408 11 P HA -0.097 nan 4.420 nan 0.000 0.251 11 P C -0.597 176.794 177.300 0.151 0.000 1.154 11 P CA 0.196 63.343 63.100 0.079 0.000 0.805 11 P CB 0.177 31.842 31.700 -0.059 0.000 0.759 12 R N 3.995 124.608 120.500 0.189 0.000 2.287 12 R HA 0.185 4.525 4.340 0.000 0.000 0.327 12 R C 0.146 176.642 176.300 0.327 0.000 1.109 12 R CA -0.685 55.568 56.100 0.255 0.000 1.013 12 R CB 0.009 30.412 30.300 0.172 0.000 1.126 12 R HN 0.271 nan 8.270 nan 0.000 0.503 13 W N 2.796 124.135 121.300 0.066 0.000 1.625 13 W HA 0.149 4.809 4.660 0.000 0.000 0.324 13 W C 0.066 176.641 176.519 0.093 0.000 1.397 13 W CA 0.133 57.554 57.345 0.127 0.000 1.629 13 W CB 0.039 29.555 29.460 0.093 0.000 1.463 13 W HN 0.109 nan 8.180 nan 0.000 0.762 14 V N 1.589 121.745 119.914 0.403 0.000 2.903 14 V HA 0.154 4.274 4.120 0.000 0.000 0.289 14 V C -1.144 175.051 176.094 0.169 0.000 1.355 14 V CA -1.171 61.250 62.300 0.202 0.000 0.953 14 V CB 1.682 33.572 31.823 0.111 0.000 1.102 14 V HN 0.413 nan 8.190 nan 0.000 0.435 15 L N 6.277 127.544 121.223 0.073 0.000 2.309 15 L HA 0.804 5.144 4.340 0.000 0.000 0.282 15 L C -0.857 176.002 176.870 -0.018 0.000 1.036 15 L CA -0.179 54.653 54.840 -0.013 0.000 0.806 15 L CB 1.363 43.332 42.059 -0.150 0.000 1.220 15 L HN 0.837 nan 8.230 nan 0.000 0.429 16 I N 4.302 124.860 120.570 -0.020 0.000 2.882 16 I HA 0.411 4.581 4.170 0.000 0.000 0.298 16 I C -2.258 173.854 176.117 -0.008 0.000 1.462 16 I CA -0.338 60.953 61.300 -0.014 0.000 1.000 16 I CB 2.372 40.367 38.000 -0.009 0.000 1.340 16 I HN 0.760 nan 8.210 nan 0.000 0.462 17 D N 5.428 125.824 120.400 -0.006 0.000 2.633 17 D HA 0.378 5.018 4.640 0.000 0.000 0.198 17 D C -1.773 174.528 176.300 0.002 0.000 1.273 17 D CA -0.171 53.831 54.000 0.002 0.000 0.830 17 D CB 2.079 42.886 40.800 0.011 0.000 1.771 17 D HN 0.693 nan 8.370 nan 0.000 0.547 18 A N 3.750 126.571 122.820 0.002 0.000 3.253 18 A HA 0.342 4.662 4.320 0.000 0.000 0.290 18 A C 0.660 178.248 177.584 0.006 0.000 0.950 18 A CA -0.411 51.627 52.037 0.002 0.000 0.986 18 A CB 0.213 19.212 19.000 -0.001 0.000 1.104 18 A HN 0.483 nan 8.150 nan 0.000 0.481 19 E N -0.426 119.780 120.200 0.010 0.000 2.492 19 E HA -0.078 4.272 4.350 0.000 0.000 0.204 19 E C 1.165 177.771 176.600 0.011 0.000 1.073 19 E CA 1.258 57.665 56.400 0.013 0.000 0.887 19 E CB -0.668 29.041 29.700 0.016 0.000 0.813 19 E HN 0.434 nan 8.360 nan 0.000 0.562 20 G N -0.254 108.552 108.800 0.009 0.000 3.042 20 G HA2 -0.010 3.950 3.960 0.000 0.000 0.212 20 G HA3 -0.010 3.950 3.960 0.000 0.000 0.212 20 G C 0.322 175.226 174.900 0.007 0.000 1.166 20 G CA -0.425 44.680 45.100 0.008 0.000 0.767 20 G HN -0.046 nan 8.290 nan 0.000 0.546 21 K N 0.545 120.950 120.400 0.008 0.000 2.177 21 K HA 0.436 4.756 4.320 0.000 0.000 0.238 21 K C -0.319 176.288 176.600 0.011 0.000 1.015 21 K CA -0.333 55.959 56.287 0.007 0.000 0.922 21 K CB 0.578 33.081 32.500 0.004 0.000 1.127 21 K HN -0.060 nan 8.250 nan 0.000 0.469 22 T N 1.814 116.375 114.554 0.012 0.000 2.743 22 T HA 0.287 4.637 4.350 0.000 0.000 0.293 22 T C 0.617 175.329 174.700 0.020 0.000 0.945 22 T CA -0.824 61.286 62.100 0.017 0.000 1.030 22 T CB 0.022 68.899 68.868 0.015 0.000 0.912 22 T HN 0.469 nan 8.240 nan 0.000 0.483 23 L N 1.478 122.718 121.223 0.029 0.000 2.506 23 L HA 0.506 4.846 4.340 0.000 0.000 0.281 23 L C 1.063 177.953 176.870 0.033 0.000 1.228 23 L CA 0.300 55.160 54.840 0.034 0.000 0.850 23 L CB -0.395 41.695 42.059 0.052 0.000 1.110 23 L HN 0.848 nan 8.230 nan 0.000 0.496 24 G N 2.207 111.024 108.800 0.029 0.000 4.391 24 G HA2 -0.267 3.693 3.960 0.000 0.000 0.210 24 G HA3 -0.267 3.693 3.960 0.000 0.000 0.210 24 G C 1.161 176.068 174.900 0.011 0.000 1.547 24 G CA 0.166 45.279 45.100 0.023 0.000 1.103 24 G HN 0.649 nan 8.290 nan 0.000 0.637 25 R N 0.555 121.061 120.500 0.010 0.000 2.170 25 R HA -0.015 4.325 4.340 0.000 0.000 0.242 25 R C 2.562 178.861 176.300 -0.001 0.000 1.145 25 R CA 1.989 58.090 56.100 0.003 0.000 0.984 25 R CB -0.590 29.712 30.300 0.004 0.000 0.869 25 R HN 0.622 nan 8.270 nan 0.000 0.455 26 L N -0.439 120.785 121.223 0.002 0.000 2.187 26 L HA 0.196 4.536 4.340 0.000 0.000 0.197 26 L C 2.199 179.065 176.870 -0.007 0.000 1.090 26 L CA 1.872 56.709 54.840 -0.004 0.000 0.781 26 L CB -1.120 40.939 42.059 0.000 0.000 0.956 26 L HN 0.035 nan 8.230 nan 0.000 0.463 27 A N -0.516 122.306 122.820 0.003 0.000 1.909 27 A HA -0.398 3.922 4.320 0.000 0.000 0.221 27 A C 2.426 180.009 177.584 -0.001 0.000 1.223 27 A CA 3.357 55.398 52.037 0.006 0.000 0.658 27 A CB -1.814 17.202 19.000 0.026 0.000 0.831 27 A HN 0.682 nan 8.150 nan 0.000 0.462 28 T N -0.879 113.675 114.554 -0.001 0.000 2.516 28 T HA -0.280 4.070 4.350 0.000 0.000 0.261 28 T C 1.861 176.548 174.700 -0.022 0.000 1.130 28 T CA 2.385 64.480 62.100 -0.008 0.000 1.193 28 T CB -0.451 68.411 68.868 -0.009 0.000 0.864 28 T HN 0.604 nan 8.240 nan 0.000 0.410 29 K N 0.383 120.766 120.400 -0.029 0.000 2.107 29 K HA -0.158 4.162 4.320 0.000 0.000 0.211 29 K C 2.267 178.831 176.600 -0.061 0.000 1.049 29 K CA 2.140 58.399 56.287 -0.047 0.000 0.927 29 K CB -0.549 31.925 32.500 -0.043 0.000 0.714 29 K HN 0.536 nan 8.250 nan 0.000 0.452 30 I N 0.766 121.308 120.570 -0.047 0.000 2.142 30 I HA -0.283 3.887 4.170 0.000 0.000 0.240 30 I C 2.644 178.729 176.117 -0.053 0.000 1.078 30 I CA 1.240 62.507 61.300 -0.055 0.000 1.343 30 I CB -0.636 37.337 38.000 -0.045 0.000 1.046 30 I HN 0.162 nan 8.210 nan 0.000 0.405 31 A N 1.082 123.884 122.820 -0.030 0.000 1.865 31 A HA -0.241 4.079 4.320 0.000 0.000 0.217 31 A C 2.414 179.986 177.584 -0.019 0.000 1.191 31 A CA 2.808 54.838 52.037 -0.013 0.000 0.623 31 A CB -1.384 17.621 19.000 0.008 0.000 0.826 31 A HN 0.456 nan 8.150 nan 0.000 0.444 32 T N 0.093 114.627 114.554 -0.032 0.000 2.680 32 T HA -0.236 4.114 4.350 0.000 0.000 0.268 32 T C 1.773 176.450 174.700 -0.039 0.000 1.033 32 T CA 1.725 63.799 62.100 -0.043 0.000 1.152 32 T CB -0.462 68.372 68.868 -0.057 0.000 0.859 32 T HN 0.256 nan 8.240 nan 0.000 0.452 33 L N 0.593 121.761 121.223 -0.092 0.000 1.988 33 L HA -0.007 4.333 4.340 0.000 0.000 0.207 33 L C 2.202 179.065 176.870 -0.011 0.000 1.071 33 L CA 1.390 56.130 54.840 -0.167 0.000 0.744 33 L CB -0.942 41.002 42.059 -0.192 0.000 0.893 33 L HN 0.141 nan 8.230 nan 0.000 0.433 34 L N 0.069 121.277 121.223 -0.025 0.000 2.021 34 L HA -0.272 4.068 4.340 0.000 0.000 0.241 34 L C 1.318 178.220 176.870 0.052 0.000 1.101 34 L CA 1.973 56.804 54.840 -0.016 0.000 0.830 34 L CB -1.572 40.470 42.059 -0.029 0.000 0.924 34 L HN 0.498 nan 8.230 nan 0.000 0.444 35 R N 0.268 120.814 120.500 0.076 0.000 2.537 35 R HA 0.283 4.623 4.340 0.000 0.000 0.280 35 R C 0.607 176.981 176.300 0.123 0.000 1.058 35 R CA 0.342 56.535 56.100 0.155 0.000 1.057 35 R CB -0.335 30.090 30.300 0.210 0.000 0.973 35 R HN 0.366 nan 8.270 nan 0.000 0.438 36 G N 2.429 111.339 108.800 0.183 0.000 2.843 36 G HA2 -0.089 3.871 3.960 0.000 0.000 0.275 36 G HA3 -0.089 3.871 3.960 0.000 0.000 0.275 36 G C 0.522 175.166 174.900 -0.428 0.000 0.709 36 G CA -0.353 44.737 45.100 -0.017 0.000 2.089 36 G HN 0.727 nan 8.290 nan 0.000 0.571 37 K N 0.711 120.899 120.400 -0.353 0.000 2.356 37 K HA -0.008 4.312 4.320 0.000 0.000 0.195 37 K C 1.865 178.275 176.600 -0.317 0.000 1.037 37 K CA 0.947 56.885 56.287 -0.582 0.000 1.014 37 K CB -0.021 32.262 32.500 -0.362 0.000 0.815 37 K HN 0.575 nan 8.250 nan 0.000 0.507 38 H N -1.253 117.680 119.070 -0.229 0.000 2.439 38 H HA 0.166 4.722 4.556 0.000 0.000 0.299 38 H C 0.305 175.574 175.328 -0.098 0.000 1.033 38 H CA -0.033 55.931 56.048 -0.138 0.000 1.348 38 H CB -0.540 29.172 29.762 -0.084 0.000 1.449 38 H HN -0.077 nan 8.280 nan 0.000 0.544 39 R N 4.388 124.354 120.500 -0.890 0.000 2.402 39 R HA 0.037 4.377 4.340 0.000 0.000 0.331 39 R C -1.905 174.270 176.300 -0.209 0.000 1.040 39 R CA -1.411 54.413 56.100 -0.460 0.000 0.980 39 R CB -0.115 29.889 30.300 -0.493 0.000 0.967 39 R HN 0.207 nan 8.270 nan 0.000 0.440 40 P HA -0.023 nan 4.420 nan 0.000 0.310 40 P C -1.148 176.175 177.300 0.037 0.000 1.512 40 P CA 0.327 63.410 63.100 -0.029 0.000 0.753 40 P CB -0.127 31.563 31.700 -0.017 0.000 1.608 41 D N -0.757 119.683 120.400 0.066 0.000 2.749 41 D HA 0.099 4.739 4.640 0.000 0.000 0.338 41 D C -0.251 176.180 176.300 0.219 0.000 1.236 41 D CA -0.329 53.739 54.000 0.113 0.000 0.845 41 D CB -0.300 40.544 40.800 0.074 0.000 1.080 41 D HN 0.282 nan 8.370 nan 0.000 0.497 42 W N 1.020 122.300 121.300 -0.033 0.000 2.137 42 W HA 0.304 4.964 4.660 0.000 0.000 0.344 42 W C -0.526 175.986 176.519 -0.012 0.000 1.286 42 W CA 0.131 57.457 57.345 -0.031 0.000 1.240 42 W CB 0.920 30.358 29.460 -0.036 0.000 1.141 42 W HN -0.060 nan 8.180 nan 0.000 0.579 43 T N 5.045 119.276 114.554 -0.538 0.000 3.746 43 T HA 0.013 4.363 4.350 0.000 0.000 0.254 43 T C -1.514 172.509 174.700 -1.129 0.000 0.628 43 T CA -0.592 61.105 62.100 -0.672 0.000 1.163 43 T CB 0.835 69.551 68.868 -0.252 0.000 1.083 43 T HN 0.334 nan 8.240 nan 0.000 0.521 44 P HA -0.150 nan 4.420 nan 0.000 0.222 44 P C 0.813 177.830 177.300 -0.472 0.000 1.142 44 P CA 1.328 63.769 63.100 -1.098 0.000 0.788 44 P CB 0.079 31.388 31.700 -0.652 0.000 0.767 45 N N -1.215 117.259 118.700 -0.377 0.000 2.254 45 N HA -0.025 4.715 4.740 0.000 0.000 0.190 45 N C 1.431 176.851 175.510 -0.150 0.000 1.107 45 N CA -0.134 52.795 53.050 -0.202 0.000 0.869 45 N CB -0.864 37.531 38.487 -0.154 0.000 0.983 45 N HN -0.060 nan 8.380 nan 0.000 0.487 46 V N 0.244 120.051 119.914 -0.178 0.000 2.249 46 V HA 0.331 4.451 4.120 0.000 0.000 0.239 46 V C 0.714 176.780 176.094 -0.048 0.000 1.038 46 V CA 1.738 63.981 62.300 -0.095 0.000 1.005 46 V CB -0.708 31.067 31.823 -0.080 0.000 0.646 46 V HN 0.584 nan 8.190 nan 0.000 0.455 47 A N -0.234 122.569 122.820 -0.029 0.000 4.559 47 A HA 0.059 4.379 4.320 0.000 0.000 0.180 47 A C -0.176 177.435 177.584 0.045 0.000 1.163 47 A CA 0.473 52.517 52.037 0.012 0.000 0.913 47 A CB -2.344 16.656 19.000 -0.001 0.000 0.871 47 A HN 1.397 nan 8.150 nan 0.000 0.503 48 M N -1.003 118.647 119.600 0.085 0.000 2.311 48 M HA 0.920 5.400 4.480 0.000 0.000 0.325 48 M C 0.219 176.606 176.300 0.144 0.000 1.061 48 M CA -0.799 54.564 55.300 0.106 0.000 0.957 48 M CB 1.412 34.070 32.600 0.097 0.000 1.646 48 M HN 1.949 nan 8.290 nan 0.000 0.434 49 G N 1.010 109.884 108.800 0.124 0.000 2.322 49 G HA2 0.413 4.373 3.960 0.000 0.000 0.295 49 G HA3 0.413 4.373 3.960 0.000 0.000 0.295 49 G C -2.035 172.949 174.900 0.139 0.000 1.369 49 G CA -1.072 44.116 45.100 0.146 0.000 0.821 49 G HN 0.767 nan 8.290 nan 0.000 0.536 50 D N -0.791 119.710 120.400 0.169 0.000 2.423 50 D HA 0.276 4.916 4.640 0.000 0.000 0.238 50 D C 0.126 176.447 176.300 0.036 0.000 1.142 50 D CA 0.541 54.621 54.000 0.133 0.000 0.884 50 D CB 0.772 41.635 40.800 0.104 0.000 1.199 50 D HN 0.166 nan 8.370 nan 0.000 0.438 51 F N 1.488 121.299 119.950 -0.233 0.000 2.798 51 F HA 0.145 4.672 4.527 0.000 0.000 0.291 51 F C -0.016 175.673 175.800 -0.185 0.000 1.174 51 F CA -0.421 57.294 58.000 -0.475 0.000 1.392 51 F CB -0.060 38.087 39.000 -1.421 0.000 0.966 51 F HN 0.067 nan 8.300 nan 0.000 0.509 52 V N 1.495 121.432 119.914 0.038 0.000 2.963 52 V HA -0.210 3.910 4.120 0.000 0.000 0.282 52 V C 0.187 176.332 176.094 0.085 0.000 1.426 52 V CA 0.349 62.682 62.300 0.056 0.000 1.447 52 V CB -0.661 31.142 31.823 -0.034 0.000 0.849 52 V HN -0.011 nan 8.190 nan 0.000 0.500 53 V N 5.707 125.707 119.914 0.144 0.000 2.525 53 V HA 0.457 4.577 4.120 0.000 0.000 0.299 53 V C -0.249 175.891 176.094 0.077 0.000 1.034 53 V CA -0.635 61.758 62.300 0.155 0.000 0.863 53 V CB 1.845 33.847 31.823 0.298 0.000 0.999 53 V HN 0.580 nan 8.190 nan 0.000 0.423 54 V N 5.695 125.639 119.914 0.050 0.000 2.398 54 V HA 0.604 4.724 4.120 0.000 0.000 0.286 54 V C 0.080 176.239 176.094 0.109 0.000 1.026 54 V CA -0.321 62.002 62.300 0.039 0.000 0.868 54 V CB 1.848 33.668 31.823 -0.005 0.000 0.982 54 V HN 0.664 nan 8.190 nan 0.000 0.443 55 V N 3.137 123.103 119.914 0.087 0.000 3.284 55 V HA 0.473 4.593 4.120 0.000 0.000 0.309 55 V C 0.737 176.879 176.094 0.078 0.000 1.190 55 V CA -1.045 61.327 62.300 0.120 0.000 1.038 55 V CB 1.435 33.305 31.823 0.079 0.000 1.198 55 V HN 1.032 nan 8.190 nan 0.000 0.465 56 N N 0.321 119.068 118.700 0.079 0.000 2.669 56 N HA -0.194 4.546 4.740 0.000 0.000 0.266 56 N C 0.349 175.889 175.510 0.049 0.000 1.024 56 N CA 0.141 53.224 53.050 0.055 0.000 0.766 56 N CB -0.306 38.204 38.487 0.038 0.000 0.898 56 N HN 0.977 nan 8.380 nan 0.000 0.548 57 A N 1.724 124.581 122.820 0.060 0.000 2.325 57 A HA 0.089 4.409 4.320 0.000 0.000 0.283 57 A C 1.102 178.706 177.584 0.032 0.000 1.211 57 A CA 0.717 52.780 52.037 0.042 0.000 0.850 57 A CB -0.015 19.012 19.000 0.044 0.000 1.122 57 A HN 0.858 nan 8.150 nan 0.000 0.515 58 D N -1.770 118.644 120.400 0.025 0.000 3.294 58 D HA -0.352 4.288 4.640 0.000 0.000 0.201 58 D C 0.149 176.461 176.300 0.021 0.000 1.509 58 D CA 1.685 55.697 54.000 0.021 0.000 0.998 58 D CB -0.705 40.108 40.800 0.021 0.000 0.630 58 D HN 0.818 nan 8.370 nan 0.000 0.696 59 K N -1.812 118.599 120.400 0.018 0.000 3.495 59 K HA -0.211 4.109 4.320 0.000 0.000 0.315 59 K C 0.254 176.864 176.600 0.016 0.000 1.301 59 K CA 1.441 57.738 56.287 0.017 0.000 0.985 59 K CB -2.226 30.285 32.500 0.018 0.000 1.244 59 K HN 0.601 nan 8.250 nan 0.000 0.433 60 I N 2.730 123.311 120.570 0.017 0.000 2.533 60 I HA 0.015 4.185 4.170 0.000 0.000 0.284 60 I C 1.363 177.491 176.117 0.018 0.000 1.109 60 I CA -0.267 61.044 61.300 0.018 0.000 1.412 60 I CB 0.409 38.422 38.000 0.023 0.000 1.396 60 I HN -0.099 nan 8.210 nan 0.000 0.543 61 R N 4.165 124.675 120.500 0.017 0.000 2.738 61 R HA 0.401 4.741 4.340 0.000 0.000 0.275 61 R C -0.115 176.197 176.300 0.021 0.000 1.121 61 R CA -0.429 55.681 56.100 0.017 0.000 1.207 61 R CB 0.874 31.182 30.300 0.014 0.000 1.141 61 R HN 0.495 nan 8.270 nan 0.000 0.571 62 V N 1.538 121.465 119.914 0.022 0.000 4.682 62 V HA 0.034 4.154 4.120 0.000 0.000 0.552 62 V C -0.244 175.865 176.094 0.025 0.000 1.694 62 V CA 0.638 62.955 62.300 0.028 0.000 2.718 62 V CB -0.176 31.669 31.823 0.037 0.000 0.661 62 V HN 1.037 nan 8.190 nan 0.000 0.548 63 T N 0.354 114.920 114.554 0.019 0.000 2.963 63 T HA -0.260 4.090 4.350 0.000 0.000 0.498 63 T C 1.262 175.972 174.700 0.016 0.000 0.982 63 T CA 0.929 63.038 62.100 0.016 0.000 1.949 63 T CB -1.581 67.296 68.868 0.015 0.000 1.296 63 T HN 1.960 nan 8.240 nan 0.000 0.458 64 G N 0.995 109.804 108.800 0.015 0.000 2.641 64 G HA2 0.274 4.234 3.960 0.000 0.000 0.310 64 G HA3 0.274 4.234 3.960 0.000 0.000 0.310 64 G C -0.053 174.857 174.900 0.017 0.000 1.291 64 G CA -0.201 44.907 45.100 0.014 0.000 1.133 64 G HN 0.794 nan 8.290 nan 0.000 0.660 65 K N 0.619 121.029 120.400 0.016 0.000 2.258 65 K HA 0.228 4.548 4.320 0.000 0.000 0.284 65 K C 0.018 176.633 176.600 0.024 0.000 1.051 65 K CA -0.360 55.938 56.287 0.018 0.000 0.923 65 K CB 1.479 33.987 32.500 0.014 0.000 1.046 65 K HN 0.322 nan 8.250 nan 0.000 0.474 66 K N 3.952 124.370 120.400 0.028 0.000 3.135 66 K HA 0.242 4.562 4.320 0.000 0.000 0.210 66 K C 0.195 176.813 176.600 0.030 0.000 1.176 66 K CA -0.219 56.091 56.287 0.039 0.000 1.064 66 K CB 0.088 32.621 32.500 0.054 0.000 1.009 66 K HN 0.376 nan 8.250 nan 0.000 0.472 67 L N 1.649 122.885 121.223 0.022 0.000 2.423 67 L HA 0.124 4.464 4.340 0.000 0.000 0.249 67 L C -0.026 176.855 176.870 0.018 0.000 1.276 67 L CA 0.179 55.029 54.840 0.016 0.000 1.199 67 L CB -0.625 41.441 42.059 0.012 0.000 1.407 67 L HN 0.445 nan 8.230 nan 0.000 0.410 68 E N -1.098 119.116 120.200 0.024 0.000 4.047 68 E HA -0.221 4.129 4.350 0.000 0.000 0.340 68 E C 0.976 177.598 176.600 0.038 0.000 0.720 68 E CA 0.366 56.783 56.400 0.029 0.000 1.320 68 E CB -0.586 29.125 29.700 0.019 0.000 1.685 68 E HN 0.614 nan 8.360 nan 0.000 0.416 69 Q N 0.410 120.234 119.800 0.040 0.000 2.302 69 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 69 Q C 0.850 176.884 176.000 0.057 0.000 0.936 69 Q CA 0.799 56.626 55.803 0.039 0.000 0.886 69 Q CB 0.172 28.929 28.738 0.031 0.000 0.986 69 Q HN 0.046 nan 8.270 nan 0.000 0.487 70 K N 1.355 121.806 120.400 0.086 0.000 2.292 70 K HA 0.337 4.657 4.320 0.000 0.000 0.270 70 K C -0.898 175.833 176.600 0.218 0.000 1.062 70 K CA 0.009 56.384 56.287 0.147 0.000 0.916 70 K CB 0.002 32.618 32.500 0.193 0.000 1.166 70 K HN -0.106 nan 8.250 nan 0.000 0.458 71 I N 4.184 124.864 120.570 0.183 0.000 2.525 71 I HA 0.265 4.435 4.170 0.000 0.000 0.301 71 I C -0.629 175.655 176.117 0.279 0.000 0.992 71 I CA -1.181 60.249 61.300 0.216 0.000 1.162 71 I CB 1.148 39.208 38.000 0.099 0.000 1.332 71 I HN 0.501 nan 8.210 nan 0.000 0.458 72 Y N 3.958 124.263 120.300 0.008 0.000 2.919 72 Y HA 0.206 4.756 4.550 0.000 0.000 0.341 72 Y C 1.417 177.345 175.900 0.047 0.000 1.045 72 Y CA -0.798 57.301 58.100 -0.002 0.000 1.218 72 Y CB 0.739 39.209 38.460 0.016 0.000 1.137 72 Y HN 0.567 nan 8.280 nan 0.000 0.577 73 T N 0.997 115.589 114.554 0.063 0.000 2.684 73 T HA -0.195 4.155 4.350 0.000 0.000 0.267 73 T C 1.896 176.634 174.700 0.065 0.000 1.036 73 T CA 1.345 63.480 62.100 0.058 0.000 1.148 73 T CB 0.022 68.883 68.868 -0.013 0.000 0.863 73 T HN 0.476 nan 8.240 nan 0.000 0.436 74 R N 0.123 120.570 120.500 -0.089 0.000 2.808 74 R HA -0.216 4.124 4.340 0.000 0.000 0.119 74 R C 0.100 176.193 176.300 -0.345 0.000 0.471 74 R CA 1.788 57.714 56.100 -0.291 0.000 0.426 74 R CB -1.831 28.170 30.300 -0.498 0.000 0.563 74 R HN 0.516 nan 8.270 nan 0.000 0.336 75 Y N -0.105 120.190 120.300 -0.009 0.000 2.350 75 Y HA 0.379 4.929 4.550 0.000 0.000 0.340 75 Y C 0.496 176.392 175.900 -0.006 0.000 1.006 75 Y CA -0.498 57.603 58.100 0.001 0.000 1.166 75 Y CB 1.597 40.065 38.460 0.014 0.000 1.168 75 Y HN -0.110 nan 8.280 nan 0.000 0.502 76 S N 2.690 118.449 115.700 0.099 0.000 2.664 76 S HA 0.434 4.904 4.470 0.000 0.000 0.262 76 S C 0.977 175.618 174.600 0.068 0.000 1.229 76 S CA -0.186 58.052 58.200 0.064 0.000 1.151 76 S CB -0.076 63.145 63.200 0.035 0.000 1.054 76 S HN 0.987 nan 8.310 nan 0.000 0.483 77 G N 3.177 111.994 108.800 0.030 0.000 2.771 77 G HA2 -0.079 3.881 3.960 0.000 0.000 0.214 77 G HA3 -0.079 3.881 3.960 0.000 0.000 0.214 77 G C 0.626 175.561 174.900 0.059 0.000 1.331 77 G CA 2.164 47.232 45.100 -0.054 0.000 0.812 77 G HN 1.300 nan 8.290 nan 0.000 0.628 78 Y N -2.798 117.519 120.300 0.028 0.000 2.846 78 Y HA 0.129 4.679 4.550 0.000 0.000 0.338 78 Y C -0.470 175.438 175.900 0.014 0.000 0.883 78 Y CA 0.244 58.355 58.100 0.019 0.000 0.870 78 Y CB -1.181 37.289 38.460 0.017 0.000 1.371 78 Y HN 0.347 nan 8.280 nan 0.000 0.532 79 P HA 0.511 nan 4.420 nan 0.000 0.220 79 P C 1.213 178.590 177.300 0.128 0.000 1.154 79 P CA 1.925 65.216 63.100 0.318 0.000 0.830 79 P CB 0.312 32.175 31.700 0.272 0.000 0.803 80 G N -1.512 107.327 108.800 0.065 0.000 4.225 80 G HA2 0.278 4.238 3.960 0.000 0.000 0.177 80 G HA3 0.278 4.238 3.960 0.000 0.000 0.177 80 G C 0.202 175.112 174.900 0.017 0.000 0.949 80 G CA 0.217 45.340 45.100 0.038 0.000 0.796 80 G HN 0.620 nan 8.290 nan 0.000 0.504 81 G N 0.991 109.790 108.800 -0.002 0.000 2.478 81 G HA2 0.605 4.565 3.960 0.000 0.000 0.317 81 G HA3 0.605 4.565 3.960 0.000 0.000 0.317 81 G C -0.280 174.622 174.900 0.004 0.000 1.259 81 G CA -0.695 44.400 45.100 -0.007 0.000 0.933 81 G HN 0.697 nan 8.290 nan 0.000 0.478 82 L N 0.878 122.112 121.223 0.018 0.000 2.701 82 L HA 0.458 4.798 4.340 0.000 0.000 0.237 82 L C 0.764 177.664 176.870 0.050 0.000 1.204 82 L CA -1.757 53.105 54.840 0.036 0.000 1.109 82 L CB -0.049 42.027 42.059 0.028 0.000 1.409 82 L HN 0.557 nan 8.230 nan 0.000 0.428 83 K N 2.603 123.033 120.400 0.050 0.000 2.397 83 K HA -0.095 4.225 4.320 0.000 0.000 0.263 83 K C -0.456 176.199 176.600 0.091 0.000 1.143 83 K CA 0.792 57.107 56.287 0.046 0.000 1.207 83 K CB 0.323 32.830 32.500 0.012 0.000 0.804 83 K HN 0.672 nan 8.250 nan 0.000 0.494 84 K N 5.131 125.569 120.400 0.064 0.000 2.123 84 K HA 0.523 4.843 4.320 0.000 0.000 0.259 84 K C -0.237 176.410 176.600 0.079 0.000 0.960 84 K CA -0.767 55.574 56.287 0.089 0.000 0.872 84 K CB 1.292 33.830 32.500 0.063 0.000 1.079 84 K HN 0.433 nan 8.250 nan 0.000 0.440 85 I N 2.647 123.292 120.570 0.126 0.000 2.571 85 I HA 0.287 4.457 4.170 0.000 0.000 0.289 85 I C -2.466 173.707 176.117 0.093 0.000 1.115 85 I CA -2.443 58.905 61.300 0.080 0.000 1.045 85 I CB 2.444 40.478 38.000 0.056 0.000 1.238 85 I HN 0.448 nan 8.210 nan 0.000 0.424 86 P HA 0.237 nan 4.420 nan 0.000 0.278 86 P C 0.771 178.027 177.300 -0.073 0.000 1.258 86 P CA -0.506 62.612 63.100 0.029 0.000 0.811 86 P CB 1.900 33.612 31.700 0.020 0.000 1.063 87 L N 0.774 121.952 121.223 -0.074 0.000 1.956 87 L HA -0.261 4.079 4.340 0.000 0.000 0.216 87 L C 2.603 179.407 176.870 -0.109 0.000 1.073 87 L CA 2.028 56.776 54.840 -0.154 0.000 0.762 87 L CB -0.824 41.206 42.059 -0.047 0.000 0.889 87 L HN 0.487 nan 8.230 nan 0.000 0.433 88 E N -0.520 119.650 120.200 -0.049 0.000 2.217 88 E HA -0.357 3.993 4.350 0.000 0.000 0.219 88 E C 2.146 178.725 176.600 -0.035 0.000 1.070 88 E CA 1.778 58.159 56.400 -0.031 0.000 0.889 88 E CB -0.219 29.471 29.700 -0.016 0.000 0.768 88 E HN 0.326 nan 8.360 nan 0.000 0.465 89 K N 0.456 120.830 120.400 -0.044 0.000 1.971 89 K HA -0.149 4.171 4.320 0.000 0.000 0.221 89 K C 2.229 178.816 176.600 -0.020 0.000 1.050 89 K CA 1.689 57.956 56.287 -0.032 0.000 0.967 89 K CB -0.569 31.908 32.500 -0.037 0.000 0.733 89 K HN 0.210 nan 8.250 nan 0.000 0.445 90 M N 0.925 120.488 119.600 -0.062 0.000 2.108 90 M HA -0.252 4.228 4.480 0.000 0.000 0.257 90 M C 2.349 178.648 176.300 -0.001 0.000 1.071 90 M CA 1.646 56.924 55.300 -0.036 0.000 1.093 90 M CB -0.698 31.805 32.600 -0.162 0.000 1.345 90 M HN 0.111 nan 8.290 nan 0.000 0.403 91 L N -0.104 121.101 121.223 -0.030 0.000 1.956 91 L HA -0.238 4.102 4.340 0.000 0.000 0.216 91 L C 2.893 179.774 176.870 0.019 0.000 1.073 91 L CA 1.617 56.453 54.840 -0.006 0.000 0.762 91 L CB -1.079 40.972 42.059 -0.013 0.000 0.889 91 L HN 0.348 nan 8.230 nan 0.000 0.433 92 A N -0.842 121.985 122.820 0.012 0.000 1.821 92 A HA -0.177 4.143 4.320 0.000 0.000 0.215 92 A C 1.563 179.166 177.584 0.032 0.000 1.216 92 A CA 1.694 53.739 52.037 0.014 0.000 0.615 92 A CB -0.998 18.002 19.000 0.000 0.000 0.862 92 A HN 0.340 nan 8.150 nan 0.000 0.450 93 T N 1.474 116.047 114.554 0.032 0.000 2.765 93 T HA 0.261 4.611 4.350 0.000 0.000 0.284 93 T C 0.339 175.192 174.700 0.254 0.000 0.946 93 T CA 0.497 62.615 62.100 0.030 0.000 1.185 93 T CB -1.385 67.471 68.868 -0.019 0.000 0.887 93 T HN 0.756 nan 8.240 nan 0.000 0.532 94 H N 4.239 123.304 119.070 -0.007 0.000 1.787 94 H HA -0.136 4.420 4.556 0.000 0.000 0.291 94 H C -2.419 172.909 175.328 0.000 0.000 0.727 94 H CA -0.648 55.401 56.048 0.002 0.000 0.990 94 H CB -0.518 29.249 29.762 0.009 0.000 1.419 94 H HN 0.452 nan 8.280 nan 0.000 0.230 95 P HA -0.158 nan 4.420 nan 0.000 0.239 95 P C 1.080 178.358 177.300 -0.038 0.000 1.215 95 P CA 1.237 64.340 63.100 0.005 0.000 0.654 95 P CB 0.284 31.996 31.700 0.019 0.000 1.146 96 E N -0.423 119.766 120.200 -0.018 0.000 4.538 96 E HA -0.379 3.971 4.350 0.000 0.000 0.191 96 E C 1.620 178.187 176.600 -0.055 0.000 1.340 96 E CA 2.046 58.422 56.400 -0.041 0.000 2.244 96 E CB -2.473 27.189 29.700 -0.063 0.000 1.902 96 E HN 0.274 nan 8.360 nan 0.000 0.316 97 R N 1.388 121.837 120.500 -0.085 0.000 2.133 97 R HA -0.174 4.166 4.340 0.000 0.000 0.245 97 R C 2.766 179.094 176.300 0.047 0.000 1.137 97 R CA 2.948 58.996 56.100 -0.087 0.000 0.947 97 R CB -0.958 29.298 30.300 -0.073 0.000 0.865 97 R HN 0.345 nan 8.270 nan 0.000 0.437 98 V N 1.485 121.446 119.914 0.079 0.000 2.265 98 V HA -0.364 3.756 4.120 0.000 0.000 0.259 98 V C 2.301 178.495 176.094 0.167 0.000 1.084 98 V CA 2.304 64.682 62.300 0.130 0.000 1.076 98 V CB -0.804 31.041 31.823 0.037 0.000 0.680 98 V HN 0.384 nan 8.190 nan 0.000 0.452 99 L N -0.395 120.876 121.223 0.079 0.000 2.068 99 L HA -0.073 4.267 4.340 0.000 0.000 0.204 99 L C 2.577 179.487 176.870 0.066 0.000 1.076 99 L CA 1.913 56.790 54.840 0.062 0.000 0.753 99 L CB -0.907 41.160 42.059 0.014 0.000 0.910 99 L HN 0.493 nan 8.230 nan 0.000 0.439 100 E N -0.656 119.555 120.200 0.018 0.000 2.055 100 E HA -0.304 4.046 4.350 0.000 0.000 0.209 100 E C 2.044 178.745 176.600 0.169 0.000 1.036 100 E CA 1.875 58.298 56.400 0.038 0.000 0.849 100 E CB -0.283 29.392 29.700 -0.042 0.000 0.767 100 E HN 0.542 nan 8.360 nan 0.000 0.461 101 H N -0.116 119.064 119.070 0.184 0.000 2.321 101 H HA -0.154 4.402 4.556 0.000 0.000 0.295 101 H C 2.180 177.561 175.328 0.089 0.000 1.102 101 H CA 1.526 57.645 56.048 0.117 0.000 1.266 101 H CB -0.606 29.237 29.762 0.136 0.000 1.363 101 H HN 0.268 nan 8.280 nan 0.000 0.492 102 A N 0.649 123.605 122.820 0.226 0.000 1.986 102 A HA -0.150 4.170 4.320 0.000 0.000 0.220 102 A C 2.822 180.471 177.584 0.108 0.000 1.171 102 A CA 2.006 54.121 52.037 0.131 0.000 0.640 102 A CB -0.715 18.352 19.000 0.111 0.000 0.811 102 A HN 0.256 nan 8.150 nan 0.000 0.451 103 V N -0.798 119.202 119.914 0.144 0.000 2.446 103 V HA -0.146 3.974 4.120 0.000 0.000 0.244 103 V C 2.313 178.525 176.094 0.197 0.000 1.039 103 V CA 1.882 64.269 62.300 0.146 0.000 1.045 103 V CB -0.700 31.194 31.823 0.118 0.000 0.681 103 V HN 0.517 nan 8.190 nan 0.000 0.459 104 K N 0.943 121.493 120.400 0.252 0.000 2.020 104 K HA -0.168 4.152 4.320 0.000 0.000 0.212 104 K C 1.819 178.422 176.600 0.006 0.000 1.050 104 K CA 1.732 58.044 56.287 0.042 0.000 0.929 104 K CB -0.726 31.626 32.500 -0.247 0.000 0.714 104 K HN 0.542 nan 8.250 nan 0.000 0.443 105 G N -0.067 108.739 108.800 0.010 0.000 3.229 105 G HA2 -0.091 3.869 3.960 0.000 0.000 0.214 105 G HA3 -0.091 3.869 3.960 0.000 0.000 0.214 105 G C 0.808 175.711 174.900 0.005 0.000 1.256 105 G CA 0.167 45.261 45.100 -0.011 0.000 1.042 105 G HN 0.195 nan 8.290 nan 0.000 0.497 106 M N -1.011 118.604 119.600 0.026 0.000 2.114 106 M HA 0.304 4.785 4.480 0.000 0.000 0.325 106 M C 0.430 176.751 176.300 0.035 0.000 0.946 106 M CA 0.222 55.538 55.300 0.027 0.000 1.137 106 M CB 0.371 32.990 32.600 0.032 0.000 2.041 106 M HN -0.021 nan 8.290 nan 0.000 0.692 107 L N 4.020 125.273 121.223 0.051 0.000 2.350 107 L HA 0.337 4.677 4.340 0.000 0.000 0.275 107 L C -1.732 175.159 176.870 0.035 0.000 1.099 107 L CA -1.628 53.248 54.840 0.059 0.000 0.808 107 L CB 0.659 42.778 42.059 0.100 0.000 1.149 107 L HN -0.067 nan 8.230 nan 0.000 0.442 108 P HA -0.056 nan 4.420 nan 0.000 0.267 108 P C -0.133 177.170 177.300 0.005 0.000 1.201 108 P CA -0.141 62.975 63.100 0.027 0.000 0.775 108 P CB 0.445 32.172 31.700 0.045 0.000 0.854 109 K N 1.171 121.567 120.400 -0.007 0.000 2.283 109 K HA 0.011 4.331 4.320 0.000 0.000 0.202 109 K C 1.232 177.818 176.600 -0.023 0.000 1.048 109 K CA 0.545 56.817 56.287 -0.024 0.000 0.948 109 K CB -0.692 31.793 32.500 -0.025 0.000 0.742 109 K HN 0.488 nan 8.250 nan 0.000 0.458 110 G N 2.033 110.826 108.800 -0.013 0.000 2.611 110 G HA2 0.107 4.067 3.960 0.000 0.000 0.273 110 G HA3 0.107 4.067 3.960 0.000 0.000 0.273 110 G C -1.869 173.023 174.900 -0.014 0.000 1.305 110 G CA -1.203 43.889 45.100 -0.014 0.000 1.010 110 G HN -0.056 nan 8.290 nan 0.000 0.509 111 P HA -0.033 nan 4.420 nan 0.000 0.228 111 P C 1.676 178.973 177.300 -0.005 0.000 1.151 111 P CA 0.157 63.251 63.100 -0.010 0.000 0.770 111 P CB 0.187 31.881 31.700 -0.011 0.000 0.786 112 L N -0.409 120.812 121.223 -0.004 0.000 2.062 112 L HA 0.178 4.518 4.340 0.000 0.000 0.202 112 L C 2.383 179.262 176.870 0.015 0.000 1.079 112 L CA 2.077 56.917 54.840 0.001 0.000 0.755 112 L CB -1.614 40.443 42.059 -0.003 0.000 0.913 112 L HN -0.061 nan 8.230 nan 0.000 0.445 113 G N -0.821 107.992 108.800 0.021 0.000 2.485 113 G HA2 -0.323 3.637 3.960 0.000 0.000 0.221 113 G HA3 -0.323 3.637 3.960 0.000 0.000 0.221 113 G C 1.799 176.726 174.900 0.046 0.000 1.115 113 G CA 0.948 46.071 45.100 0.038 0.000 0.751 113 G HN 0.369 nan 8.290 nan 0.000 0.567 114 R N -0.029 120.482 120.500 0.019 0.000 2.062 114 R HA 0.071 4.411 4.340 0.000 0.000 0.229 114 R C 2.600 178.933 176.300 0.055 0.000 1.128 114 R CA 1.092 57.203 56.100 0.017 0.000 0.960 114 R CB -0.260 30.034 30.300 -0.010 0.000 0.855 114 R HN 0.306 nan 8.270 nan 0.000 0.432 115 R N 0.347 120.862 120.500 0.024 0.000 2.092 115 R HA -0.062 4.278 4.340 0.000 0.000 0.231 115 R C 2.218 178.504 176.300 -0.023 0.000 1.119 115 R CA 1.189 57.290 56.100 0.002 0.000 0.970 115 R CB -0.157 30.137 30.300 -0.010 0.000 0.864 115 R HN 0.259 nan 8.270 nan 0.000 0.440 116 L N -0.409 120.814 121.223 -0.001 0.000 2.093 116 L HA -0.157 4.183 4.340 0.000 0.000 0.208 116 L C 2.194 179.042 176.870 -0.035 0.000 1.085 116 L CA 0.974 55.794 54.840 -0.035 0.000 0.755 116 L CB -0.406 41.662 42.059 0.015 0.000 0.904 116 L HN 0.214 nan 8.230 nan 0.000 0.435 117 F N 1.080 120.967 119.950 -0.105 0.000 2.365 117 F HA -0.166 4.361 4.527 0.000 0.000 0.300 117 F C 2.251 177.967 175.800 -0.141 0.000 1.090 117 F CA 1.285 59.219 58.000 -0.110 0.000 1.408 117 F CB -0.128 38.822 39.000 -0.084 0.000 1.060 117 F HN -0.101 nan 8.300 nan 0.000 0.534 118 K N -0.355 120.023 120.400 -0.037 0.000 2.362 118 K HA -0.085 4.235 4.320 0.000 0.000 0.200 118 K C 2.050 178.463 176.600 -0.313 0.000 1.046 118 K CA 0.358 56.570 56.287 -0.126 0.000 0.952 118 K CB 0.021 32.482 32.500 -0.066 0.000 0.753 118 K HN 0.162 nan 8.250 nan 0.000 0.466 119 R N 0.783 121.024 120.500 -0.430 0.000 2.052 119 R HA 0.033 4.373 4.340 0.000 0.000 0.226 119 R C 1.054 177.043 176.300 -0.519 0.000 1.145 119 R CA 0.170 55.852 56.100 -0.697 0.000 0.952 119 R CB -0.915 28.960 30.300 -0.709 0.000 0.847 119 R HN 0.138 nan 8.270 nan 0.000 0.431 120 L N 2.783 123.735 121.223 -0.451 0.000 2.653 120 L HA -0.123 4.217 4.340 0.000 0.000 0.288 120 L C -0.081 176.558 176.870 -0.385 0.000 1.243 120 L CA 0.954 55.550 54.840 -0.407 0.000 0.906 120 L CB -0.026 41.702 42.059 -0.552 0.000 1.154 120 L HN 0.022 nan 8.230 nan 0.000 0.498 121 K N 4.110 124.348 120.400 -0.270 0.000 2.723 121 K HA 0.410 4.730 4.320 0.000 0.000 0.229 121 K C -1.449 174.916 176.600 -0.392 0.000 1.022 121 K CA -0.356 55.730 56.287 -0.336 0.000 1.045 121 K CB 0.908 33.284 32.500 -0.206 0.000 1.227 121 K HN 0.338 nan 8.250 nan 0.000 0.516 122 V N 5.092 124.713 119.914 -0.488 0.000 2.532 122 V HA 0.554 4.674 4.120 0.000 0.000 0.295 122 V C -0.791 174.974 176.094 -0.548 0.000 1.041 122 V CA -0.433 61.649 62.300 -0.363 0.000 0.926 122 V CB 0.932 32.621 31.823 -0.224 0.000 0.992 122 V HN 0.594 nan 8.190 nan 0.000 0.457 123 Y N 1.349 121.629 120.300 -0.034 0.000 2.576 123 Y HA 0.665 5.215 4.550 0.000 0.000 0.346 123 Y C 0.325 176.226 175.900 0.002 0.000 1.018 123 Y CA -1.001 57.091 58.100 -0.012 0.000 1.050 123 Y CB 1.951 40.415 38.460 0.008 0.000 1.280 123 Y HN 0.543 nan 8.280 nan 0.000 0.474 124 A N 1.397 124.330 122.820 0.189 0.000 3.094 124 A HA 0.565 4.885 4.320 0.000 0.000 0.288 124 A C 0.605 178.254 177.584 0.108 0.000 1.519 124 A CA 0.322 52.425 52.037 0.111 0.000 1.227 124 A CB -1.196 17.855 19.000 0.085 0.000 1.175 124 A HN 0.913 nan 8.150 nan 0.000 0.568 125 G N 1.375 110.243 108.800 0.113 0.000 2.928 125 G HA2 0.521 4.481 3.960 0.000 0.000 0.163 125 G HA3 0.521 4.481 3.960 0.000 0.000 0.163 125 G C -2.061 172.870 174.900 0.053 0.000 1.573 125 G CA -1.030 44.116 45.100 0.077 0.000 1.084 125 G HN 0.459 nan 8.290 nan 0.000 0.569 126 P HA 0.161 nan 4.420 nan 0.000 0.271 126 P C -1.015 176.309 177.300 0.041 0.000 1.233 126 P CA 0.663 63.793 63.100 0.051 0.000 0.795 126 P CB 0.418 32.142 31.700 0.041 0.000 0.936 127 D N -1.255 119.182 120.400 0.061 0.000 5.347 127 D HA -0.069 4.571 4.640 0.000 0.000 0.225 127 D C -0.469 175.777 176.300 -0.090 0.000 1.639 127 D CA 0.183 54.184 54.000 0.002 0.000 1.342 127 D CB -1.330 39.440 40.800 -0.051 0.000 0.508 127 D HN 0.633 nan 8.370 nan 0.000 0.247 128 H N 1.155 120.086 119.070 -0.233 0.000 2.351 128 H HA 0.385 4.941 4.556 0.000 0.000 0.232 128 H C -2.675 172.468 175.328 -0.308 0.000 1.452 128 H CA -1.953 53.825 56.048 -0.450 0.000 1.236 128 H CB -0.020 29.650 29.762 -0.153 0.000 1.579 128 H HN 0.104 nan 8.280 nan 0.000 0.535 129 P HA -0.036 nan 4.420 nan 0.000 0.254 129 P C 0.414 177.646 177.300 -0.114 0.000 1.467 129 P CA 1.027 63.948 63.100 -0.299 0.000 1.281 129 P CB -0.420 31.158 31.700 -0.203 0.000 1.754 130 H N 1.081 120.008 119.070 -0.237 0.000 2.358 130 H HA 0.110 4.666 4.556 0.000 0.000 0.165 130 H C -0.963 174.341 175.328 -0.040 0.000 1.039 130 H CA -0.063 55.957 56.048 -0.046 0.000 0.690 130 H CB 0.086 29.920 29.762 0.121 0.000 1.125 130 H HN 0.285 nan 8.280 nan 0.000 0.480 131 Q N 0.136 119.881 119.800 -0.091 0.000 2.297 131 Q HA 0.737 5.077 4.340 0.000 0.000 0.268 131 Q C -0.057 175.799 176.000 -0.240 0.000 1.045 131 Q CA 0.040 55.733 55.803 -0.183 0.000 0.861 131 Q CB 2.299 31.146 28.738 0.181 0.000 1.344 131 Q HN 0.329 nan 8.270 nan 0.000 0.452 132 A N 1.385 123.999 122.820 -0.343 0.000 2.427 132 A HA 0.107 4.427 4.320 0.000 0.000 0.225 132 A C 0.223 177.657 177.584 -0.251 0.000 1.257 132 A CA 0.153 52.031 52.037 -0.265 0.000 0.985 132 A CB 0.728 19.559 19.000 -0.281 0.000 1.136 132 A HN 0.607 nan 8.150 nan 0.000 0.538 133 Q N 0.949 120.549 119.800 -0.333 0.000 3.825 133 Q HA 0.182 4.522 4.340 0.000 0.000 0.218 133 Q C -1.020 174.867 176.000 -0.189 0.000 0.882 133 Q CA -0.412 55.240 55.803 -0.252 0.000 0.766 133 Q CB 0.435 28.995 28.738 -0.296 0.000 1.497 133 Q HN 0.596 nan 8.270 nan 0.000 0.428 134 R N 1.598 122.054 120.500 -0.072 0.000 2.242 134 R HA 0.347 4.687 4.340 0.000 0.000 0.334 134 R C -2.188 174.107 176.300 -0.008 0.000 1.071 134 R CA -1.046 55.039 56.100 -0.026 0.000 0.922 134 R CB 0.425 30.702 30.300 -0.038 0.000 1.023 134 R HN 0.112 nan 8.270 nan 0.000 0.458 135 P HA 0.081 nan 4.420 nan 0.000 0.221 135 P C -0.779 176.536 177.300 0.025 0.000 1.854 135 P CA -0.465 62.654 63.100 0.032 0.000 0.985 135 P CB 0.260 31.998 31.700 0.063 0.000 1.711 136 E N 1.736 121.937 120.200 0.002 0.000 3.695 136 E HA -0.200 4.150 4.350 0.000 0.000 0.267 136 E C -0.272 176.329 176.600 0.002 0.000 0.810 136 E CA 0.753 57.148 56.400 -0.008 0.000 0.975 136 E CB 0.179 29.868 29.700 -0.019 0.000 0.880 136 E HN 0.240 nan 8.360 nan 0.000 0.570 137 K N 4.052 124.452 120.400 0.001 0.000 2.098 137 K HA 0.320 4.640 4.320 0.000 0.000 0.258 137 K C -0.253 176.342 176.600 -0.009 0.000 0.973 137 K CA -0.651 55.634 56.287 -0.003 0.000 0.898 137 K CB 0.734 33.228 32.500 -0.011 0.000 1.057 137 K HN 0.495 nan 8.250 nan 0.000 0.447 138 L N 3.118 124.335 121.223 -0.010 0.000 2.843 138 L HA 0.375 4.715 4.340 0.000 0.000 0.234 138 L C -0.098 176.764 176.870 -0.014 0.000 1.264 138 L CA -0.156 54.678 54.840 -0.010 0.000 1.052 138 L CB 0.426 42.482 42.059 -0.006 0.000 1.372 138 L HN 0.879 nan 8.230 nan 0.000 0.466 139 E N 0.000 120.188 120.200 -0.021 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440