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 1m90_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.623 174.600 0.038 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 2 W N 3.188 124.488 121.300 -0.001 0.000 2.313 2 W HA 0.612 5.272 4.660 0.000 0.000 0.328 2 W C -0.777 175.740 176.519 -0.003 0.000 1.197 2 W CA -0.460 56.886 57.345 0.001 0.000 1.235 2 W CB 0.019 29.480 29.460 0.001 0.000 1.158 2 W HN 0.502 nan 8.180 nan 0.000 0.578 3 D N 1.423 121.958 120.400 0.225 0.000 2.253 3 D HA 0.170 4.810 4.640 0.000 0.000 0.249 3 D C 1.176 177.635 176.300 0.264 0.000 1.049 3 D CA -0.524 53.532 54.000 0.093 0.000 0.929 3 D CB 2.962 43.806 40.800 0.074 0.000 1.176 3 D HN 0.095 nan 8.370 nan 0.000 0.437 4 V N 1.444 121.428 119.914 0.118 0.000 2.255 4 V HA -0.102 4.018 4.120 0.000 0.000 0.243 4 V C 1.264 177.440 176.094 0.136 0.000 1.038 4 V CA 0.999 63.422 62.300 0.205 0.000 1.008 4 V CB -0.157 31.704 31.823 0.063 0.000 0.645 4 V HN 0.474 nan 8.190 nan 0.000 0.449 5 I N 0.339 120.940 120.570 0.052 0.000 2.441 5 I HA 0.126 4.296 4.170 0.000 0.000 0.287 5 I C 1.126 177.296 176.117 0.088 0.000 1.049 5 I CA 0.238 61.557 61.300 0.032 0.000 1.381 5 I CB 1.080 39.063 38.000 -0.027 0.000 1.409 5 I HN 0.130 nan 8.210 nan 0.000 0.523 6 K N 3.770 124.217 120.400 0.077 0.000 2.172 6 K HA 0.150 4.470 4.320 0.000 0.000 0.203 6 K C -0.442 176.274 176.600 0.194 0.000 1.040 6 K CA 0.437 56.779 56.287 0.092 0.000 0.974 6 K CB 0.356 32.857 32.500 0.002 0.000 0.857 6 K HN 0.821 nan 8.250 nan 0.000 0.464 7 H N -2.861 116.341 119.070 0.219 0.000 2.951 7 H HA 0.269 4.825 4.556 0.000 0.000 0.292 7 H C -3.288 172.196 175.328 0.261 0.000 1.412 7 H CA -1.949 54.232 56.048 0.222 0.000 1.206 7 H CB 0.332 30.174 29.762 0.133 0.000 1.862 7 H HN -0.238 nan 8.280 nan 0.000 0.502 8 P HA 0.084 nan 4.420 nan 0.000 0.271 8 P C -0.604 176.787 177.300 0.151 0.000 1.220 8 P CA 0.011 63.151 63.100 0.067 0.000 0.768 8 P CB 0.267 31.960 31.700 -0.012 0.000 0.848 9 H N 4.060 123.082 119.070 -0.081 0.000 3.008 9 H HA 0.210 4.766 4.556 0.000 0.000 0.268 9 H C -0.759 174.530 175.328 -0.064 0.000 1.323 9 H CA -0.296 55.748 56.048 -0.007 0.000 1.401 9 H CB 0.271 30.007 29.762 -0.043 0.000 1.556 9 H HN 0.120 nan 8.280 nan 0.000 0.502 10 V N 6.733 126.503 119.914 -0.239 0.000 2.334 10 V HA 0.371 4.491 4.120 0.000 0.000 0.267 10 V C -0.350 175.593 176.094 -0.252 0.000 1.040 10 V CA 0.164 62.342 62.300 -0.204 0.000 0.866 10 V CB 0.788 32.534 31.823 -0.128 0.000 1.019 10 V HN 0.919 nan 8.190 nan 0.000 0.468 11 T N 1.473 115.904 114.554 -0.206 0.000 2.841 11 T HA 0.524 4.874 4.350 0.000 0.000 0.296 11 T C 0.657 175.301 174.700 -0.093 0.000 1.166 11 T CA -0.122 61.887 62.100 -0.152 0.000 1.007 11 T CB 1.727 70.509 68.868 -0.143 0.000 1.253 11 T HN 0.456 nan 8.240 nan 0.000 0.511 12 E N 0.876 121.032 120.200 -0.073 0.000 2.065 12 E HA -0.175 4.175 4.350 0.000 0.000 0.201 12 E C 1.928 178.481 176.600 -0.079 0.000 1.016 12 E CA 1.748 58.104 56.400 -0.073 0.000 0.818 12 E CB -0.196 29.471 29.700 -0.054 0.000 0.749 12 E HN 0.736 nan 8.360 nan 0.000 0.453 13 K N 0.460 120.833 120.400 -0.045 0.000 2.103 13 K HA -0.122 4.198 4.320 0.000 0.000 0.207 13 K C 2.147 178.718 176.600 -0.048 0.000 1.048 13 K CA 1.243 57.508 56.287 -0.037 0.000 0.930 13 K CB -0.191 32.311 32.500 0.003 0.000 0.716 13 K HN 0.182 nan 8.250 nan 0.000 0.444 14 A N 0.885 123.689 122.820 -0.028 0.000 1.972 14 A HA -0.160 4.160 4.320 0.000 0.000 0.219 14 A C 2.045 179.569 177.584 -0.100 0.000 1.169 14 A CA 1.406 53.420 52.037 -0.038 0.000 0.635 14 A CB -0.356 18.636 19.000 -0.013 0.000 0.810 14 A HN 0.272 nan 8.150 nan 0.000 0.446 15 M N 0.200 119.724 119.600 -0.125 0.000 2.099 15 M HA -0.085 4.395 4.480 0.000 0.000 0.262 15 M C 1.686 177.834 176.300 -0.255 0.000 1.067 15 M CA 1.139 56.339 55.300 -0.167 0.000 1.124 15 M CB -1.757 30.746 32.600 -0.161 0.000 1.353 15 M HN 0.390 nan 8.290 nan 0.000 0.410 16 N N 1.067 119.586 118.700 -0.302 0.000 2.149 16 N HA -0.169 4.571 4.740 0.000 0.000 0.188 16 N C 1.245 176.572 175.510 -0.306 0.000 1.019 16 N CA 1.464 54.215 53.050 -0.498 0.000 0.857 16 N CB -0.432 37.860 38.487 -0.324 0.000 0.997 16 N HN 0.349 nan 8.380 nan 0.000 0.426 17 D N 0.352 120.667 120.400 -0.140 0.000 2.178 17 D HA -0.061 4.579 4.640 0.000 0.000 0.202 17 D C 1.951 178.224 176.300 -0.045 0.000 0.974 17 D CA 0.442 54.412 54.000 -0.050 0.000 0.841 17 D CB -0.066 40.713 40.800 -0.036 0.000 0.953 17 D HN 0.259 nan 8.370 nan 0.000 0.478 18 M N 0.127 119.673 119.600 -0.091 0.000 2.160 18 M HA -0.118 4.362 4.480 0.000 0.000 0.264 18 M C 0.816 177.093 176.300 -0.038 0.000 1.073 18 M CA 1.466 56.724 55.300 -0.069 0.000 1.142 18 M CB 0.242 32.784 32.600 -0.097 0.000 1.358 18 M HN -0.181 nan 8.290 nan 0.000 0.422 19 D N -0.181 120.160 120.400 -0.098 0.000 2.149 19 D HA -0.060 4.580 4.640 0.000 0.000 0.201 19 D C 1.729 178.213 176.300 0.307 0.000 0.972 19 D CA 1.402 55.402 54.000 0.000 0.000 0.835 19 D CB -0.140 40.550 40.800 -0.183 0.000 0.966 19 D HN 0.489 nan 8.370 nan 0.000 0.476 20 F N -0.062 119.883 119.950 -0.009 0.000 2.717 20 F HA 0.183 4.711 4.527 0.000 0.000 0.295 20 F C 1.798 177.595 175.800 -0.005 0.000 1.117 20 F CA 0.010 58.007 58.000 -0.006 0.000 1.361 20 F CB 0.616 39.613 39.000 -0.005 0.000 1.112 20 F HN -0.206 nan 8.300 nan 0.000 0.594 21 Q N -0.359 119.543 119.800 0.170 0.000 2.113 21 Q HA 0.073 4.413 4.340 0.000 0.000 0.225 21 Q C -0.333 175.702 176.000 0.057 0.000 0.786 21 Q CA -0.144 55.717 55.803 0.096 0.000 0.989 21 Q CB 0.670 29.454 28.738 0.078 0.000 1.174 21 Q HN 0.156 nan 8.270 nan 0.000 0.470 22 N N 1.724 120.454 118.700 0.051 0.000 2.758 22 N HA -0.164 4.576 4.740 0.000 0.000 0.248 22 N C -1.487 174.032 175.510 0.016 0.000 1.076 22 N CA 0.882 53.950 53.050 0.030 0.000 0.696 22 N CB -0.542 37.965 38.487 0.033 0.000 0.979 22 N HN 0.171 nan 8.380 nan 0.000 0.550 23 K N 0.161 120.563 120.400 0.003 0.000 2.259 23 K HA 0.596 4.916 4.320 0.000 0.000 0.252 23 K C -0.377 176.195 176.600 -0.046 0.000 0.936 23 K CA -0.720 55.564 56.287 -0.005 0.000 0.810 23 K CB 1.543 34.044 32.500 0.001 0.000 1.143 23 K HN 0.061 nan 8.250 nan 0.000 0.427 24 L N 2.372 123.565 121.223 -0.050 0.000 2.334 24 L HA 0.400 4.740 4.340 0.000 0.000 0.276 24 L C -0.424 176.305 176.870 -0.234 0.000 1.014 24 L CA -0.792 53.932 54.840 -0.194 0.000 0.815 24 L CB 1.889 43.831 42.059 -0.196 0.000 1.268 24 L HN 0.465 nan 8.230 nan 0.000 0.428 25 Q N 2.213 121.775 119.800 -0.396 0.000 2.282 25 Q HA 0.620 4.960 4.340 0.000 0.000 0.260 25 Q C -1.567 174.136 176.000 -0.494 0.000 0.964 25 Q CA -0.441 55.209 55.803 -0.255 0.000 0.880 25 Q CB 2.316 31.009 28.738 -0.074 0.000 1.286 25 Q HN 0.339 nan 8.270 nan 0.000 0.445 26 F N 0.102 120.048 119.950 -0.007 0.000 2.603 26 F HA 0.669 5.196 4.527 0.000 0.000 0.317 26 F C -0.255 175.499 175.800 -0.076 0.000 1.066 26 F CA -1.138 56.851 58.000 -0.018 0.000 0.941 26 F CB 1.564 40.549 39.000 -0.026 0.000 1.291 26 F HN 0.476 nan 8.300 nan 0.000 0.472 27 A N 1.833 124.674 122.820 0.034 0.000 2.249 27 A HA 0.735 5.055 4.320 0.000 0.000 0.314 27 A C -0.699 176.843 177.584 -0.069 0.000 1.290 27 A CA -0.523 51.432 52.037 -0.136 0.000 0.893 27 A CB 0.223 18.913 19.000 -0.516 0.000 1.165 27 A HN 0.825 nan 8.150 nan 0.000 0.530 28 V N -0.028 119.878 119.914 -0.015 0.000 3.166 28 V HA 0.575 4.695 4.120 0.000 0.000 0.317 28 V C -0.115 175.978 176.094 -0.002 0.000 1.136 28 V CA -1.111 61.200 62.300 0.017 0.000 1.035 28 V CB 1.641 33.486 31.823 0.037 0.000 1.110 28 V HN 0.734 nan 8.190 nan 0.000 0.450 29 D N 1.905 122.323 120.400 0.030 0.000 2.390 29 D HA 0.031 4.671 4.640 0.000 0.000 0.249 29 D C 0.793 176.994 176.300 -0.166 0.000 1.144 29 D CA 0.328 54.276 54.000 -0.087 0.000 0.880 29 D CB 1.376 42.113 40.800 -0.105 0.000 1.182 29 D HN 0.866 nan 8.370 nan 0.000 0.451 30 D N 3.347 123.630 120.400 -0.196 0.000 2.403 30 D HA -0.164 4.476 4.640 0.000 0.000 0.227 30 D C 0.844 177.016 176.300 -0.214 0.000 0.995 30 D CA 0.393 54.294 54.000 -0.166 0.000 0.928 30 D CB 0.028 40.748 40.800 -0.134 0.000 0.887 30 D HN 0.436 nan 8.370 nan 0.000 0.529 31 R N 0.170 120.432 120.500 -0.395 0.000 2.312 31 R HA 0.319 4.659 4.340 0.000 0.000 0.205 31 R C 0.778 177.022 176.300 -0.095 0.000 0.904 31 R CA -0.030 55.854 56.100 -0.360 0.000 1.052 31 R CB 0.560 30.421 30.300 -0.732 0.000 1.014 31 R HN 0.058 nan 8.270 nan 0.000 0.503 32 A N 1.954 124.764 122.820 -0.017 0.000 2.366 32 A HA 0.336 4.657 4.320 0.000 0.000 0.272 32 A C 0.469 178.110 177.584 0.094 0.000 1.135 32 A CA -0.439 51.718 52.037 0.199 0.000 0.804 32 A CB 0.551 19.703 19.000 0.253 0.000 1.064 32 A HN 0.277 nan 8.150 nan 0.000 0.499 33 S N 2.254 118.014 115.700 0.101 0.000 2.652 33 S HA 0.320 4.790 4.470 0.000 0.000 0.270 33 S C 0.840 175.465 174.600 0.042 0.000 1.243 33 S CA -0.410 57.823 58.200 0.055 0.000 0.999 33 S CB 1.002 64.233 63.200 0.051 0.000 0.973 33 S HN 0.656 nan 8.310 nan 0.000 0.544 34 K N 0.951 121.366 120.400 0.026 0.000 2.074 34 K HA -0.094 4.226 4.320 0.000 0.000 0.209 34 K C 2.273 178.883 176.600 0.017 0.000 1.048 34 K CA 1.576 57.875 56.287 0.019 0.000 0.926 34 K CB -1.037 31.472 32.500 0.015 0.000 0.713 34 K HN 0.821 nan 8.250 nan 0.000 0.444 35 G N 1.483 110.294 108.800 0.018 0.000 2.446 35 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 35 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 35 G C 1.153 176.058 174.900 0.009 0.000 1.168 35 G CA 0.934 46.041 45.100 0.012 0.000 0.771 35 G HN 0.370 nan 8.290 nan 0.000 0.551 36 E N -0.046 120.167 120.200 0.021 0.000 2.150 36 E HA -0.048 4.302 4.350 0.000 0.000 0.193 36 E C 2.685 179.287 176.600 0.004 0.000 0.985 36 E CA 0.729 57.138 56.400 0.016 0.000 0.814 36 E CB -0.068 29.665 29.700 0.055 0.000 0.752 36 E HN 0.338 nan 8.360 nan 0.000 0.466 37 V N 1.524 121.443 119.914 0.009 0.000 2.358 37 V HA -0.240 3.880 4.120 0.000 0.000 0.246 37 V C 2.370 178.435 176.094 -0.048 0.000 1.047 37 V CA 1.744 64.030 62.300 -0.023 0.000 1.035 37 V CB -0.692 31.127 31.823 -0.008 0.000 0.658 37 V HN 0.300 nan 8.190 nan 0.000 0.452 38 A N 0.215 123.022 122.820 -0.021 0.000 1.865 38 A HA -0.274 4.046 4.320 0.000 0.000 0.217 38 A C 2.015 179.587 177.584 -0.021 0.000 1.191 38 A CA 2.214 54.240 52.037 -0.017 0.000 0.623 38 A CB -0.747 18.252 19.000 -0.002 0.000 0.826 38 A HN 0.541 nan 8.150 nan 0.000 0.444 39 D N 0.042 120.430 120.400 -0.019 0.000 2.088 39 D HA -0.111 4.529 4.640 0.000 0.000 0.191 39 D C 2.342 178.626 176.300 -0.028 0.000 0.992 39 D CA 1.789 55.777 54.000 -0.020 0.000 0.831 39 D CB -0.831 39.955 40.800 -0.023 0.000 0.973 39 D HN 0.400 nan 8.370 nan 0.000 0.447 40 A N 0.961 123.755 122.820 -0.043 0.000 1.896 40 A HA -0.248 4.072 4.320 0.000 0.000 0.220 40 A C 2.631 180.192 177.584 -0.038 0.000 1.206 40 A CA 2.369 54.373 52.037 -0.054 0.000 0.647 40 A CB -1.103 17.856 19.000 -0.069 0.000 0.828 40 A HN 0.172 nan 8.150 nan 0.000 0.455 41 V N 0.049 119.919 119.914 -0.074 0.000 2.324 41 V HA -0.321 3.799 4.120 0.000 0.000 0.250 41 V C 2.448 178.615 176.094 0.121 0.000 1.060 41 V CA 2.470 64.745 62.300 -0.042 0.000 1.042 41 V CB -0.944 30.764 31.823 -0.191 0.000 0.650 41 V HN 0.667 nan 8.190 nan 0.000 0.450 42 E N -0.086 120.145 120.200 0.052 0.000 2.047 42 E HA -0.230 4.120 4.350 0.000 0.000 0.191 42 E C 2.193 178.831 176.600 0.063 0.000 0.987 42 E CA 1.420 57.859 56.400 0.066 0.000 0.799 42 E CB -0.205 29.513 29.700 0.030 0.000 0.752 42 E HN 0.698 nan 8.360 nan 0.000 0.449 43 E N 0.438 120.651 120.200 0.022 0.000 2.265 43 E HA -0.162 4.188 4.350 0.000 0.000 0.196 43 E C 2.041 178.616 176.600 -0.042 0.000 0.996 43 E CA 0.554 56.948 56.400 -0.010 0.000 0.832 43 E CB 0.110 29.792 29.700 -0.030 0.000 0.756 43 E HN 0.164 nan 8.360 nan 0.000 0.491 44 Q N -0.912 118.860 119.800 -0.047 0.000 2.297 44 Q HA 0.002 4.342 4.340 0.000 0.000 0.203 44 Q C 0.793 176.532 176.000 -0.436 0.000 0.931 44 Q CA 0.951 56.596 55.803 -0.263 0.000 0.885 44 Q CB 0.436 28.951 28.738 -0.371 0.000 0.991 44 Q HN 0.446 nan 8.270 nan 0.000 0.498 45 Y N -0.160 120.142 120.300 0.005 0.000 2.500 45 Y HA 0.196 4.746 4.550 0.000 0.000 0.246 45 Y C -0.113 175.802 175.900 0.024 0.000 1.146 45 Y CA -0.797 57.322 58.100 0.030 0.000 1.230 45 Y CB 0.762 39.261 38.460 0.065 0.000 1.214 45 Y HN -0.011 nan 8.280 nan 0.000 0.526 46 D N 1.853 122.330 120.400 0.129 0.000 2.956 46 D HA -0.128 4.512 4.640 0.000 0.000 0.240 46 D C -0.745 175.611 176.300 0.093 0.000 1.141 46 D CA 1.039 55.087 54.000 0.081 0.000 0.820 46 D CB -0.703 40.128 40.800 0.052 0.000 0.988 46 D HN 0.262 nan 8.370 nan 0.000 0.417 47 V N -1.277 118.694 119.914 0.094 0.000 3.165 47 V HA 0.804 4.924 4.120 0.000 0.000 0.309 47 V C 0.040 176.165 176.094 0.052 0.000 1.267 47 V CA -0.622 61.722 62.300 0.074 0.000 1.067 47 V CB 2.276 34.149 31.823 0.084 0.000 1.082 47 V HN 0.112 nan 8.190 nan 0.000 0.451 48 T N 1.408 115.986 114.554 0.040 0.000 2.772 48 T HA 0.594 4.944 4.350 0.000 0.000 0.288 48 T C -0.406 174.311 174.700 0.028 0.000 0.994 48 T CA -0.220 61.898 62.100 0.030 0.000 0.951 48 T CB 1.097 69.980 68.868 0.024 0.000 0.933 48 T HN 0.708 nan 8.240 nan 0.000 0.447 49 V N 4.495 124.424 119.914 0.025 0.000 2.461 49 V HA 0.176 4.296 4.120 0.000 0.000 0.275 49 V C 1.105 177.211 176.094 0.019 0.000 1.047 49 V CA -0.176 62.138 62.300 0.023 0.000 0.955 49 V CB 1.207 33.040 31.823 0.017 0.000 0.988 49 V HN 0.825 nan 8.190 nan 0.000 0.471 50 E N 2.748 122.961 120.200 0.021 0.000 2.127 50 E HA 0.092 4.442 4.350 0.000 0.000 0.191 50 E C 0.585 177.195 176.600 0.017 0.000 0.964 50 E CA 0.517 56.928 56.400 0.018 0.000 0.832 50 E CB 0.560 30.271 29.700 0.018 0.000 0.790 50 E HN 0.772 nan 8.360 nan 0.000 0.465 51 Q N -0.291 119.521 119.800 0.020 0.000 2.435 51 Q HA 0.455 4.795 4.340 0.000 0.000 0.282 51 Q C -1.894 174.120 176.000 0.023 0.000 1.020 51 Q CA -0.503 55.311 55.803 0.019 0.000 0.820 51 Q CB 2.480 31.228 28.738 0.017 0.000 1.436 51 Q HN -0.135 nan 8.270 nan 0.000 0.395 52 V N 2.982 122.909 119.914 0.021 0.000 2.569 52 V HA 0.485 4.605 4.120 0.000 0.000 0.301 52 V C -0.936 175.169 176.094 0.019 0.000 1.044 52 V CA -0.773 61.541 62.300 0.025 0.000 0.874 52 V CB 1.939 33.775 31.823 0.022 0.000 1.002 52 V HN 0.763 nan 8.190 nan 0.000 0.424 53 N N 2.476 121.187 118.700 0.019 0.000 2.342 53 N HA 0.656 5.396 4.740 0.000 0.000 0.293 53 N C -0.446 175.067 175.510 0.005 0.000 1.026 53 N CA -0.392 52.663 53.050 0.009 0.000 0.857 53 N CB 2.831 41.321 38.487 0.005 0.000 1.256 53 N HN 0.798 nan 8.380 nan 0.000 0.484 54 T N -0.935 113.618 114.554 -0.001 0.000 2.949 54 T HA 0.469 4.819 4.350 0.000 0.000 0.287 54 T C -0.506 174.182 174.700 -0.020 0.000 1.034 54 T CA -0.766 61.328 62.100 -0.009 0.000 1.018 54 T CB 2.582 71.446 68.868 -0.006 0.000 1.135 54 T HN 0.476 nan 8.240 nan 0.000 0.532 55 Q N 0.745 120.526 119.800 -0.032 0.000 2.327 55 Q HA 0.230 4.570 4.340 0.000 0.000 0.265 55 Q C -1.785 174.189 176.000 -0.044 0.000 0.993 55 Q CA -0.680 55.101 55.803 -0.038 0.000 0.885 55 Q CB 1.699 30.408 28.738 -0.048 0.000 1.379 55 Q HN 0.719 nan 8.270 nan 0.000 0.408 56 N N 2.553 121.231 118.700 -0.037 0.000 2.437 56 N HA 0.207 4.947 4.740 0.000 0.000 0.243 56 N C -0.850 174.639 175.510 -0.036 0.000 1.041 56 N CA 0.190 53.218 53.050 -0.038 0.000 0.940 56 N CB 1.488 39.954 38.487 -0.035 0.000 1.133 56 N HN 0.506 nan 8.380 nan 0.000 0.506 57 T N 2.264 116.795 114.554 -0.039 0.000 2.868 57 T HA 0.130 4.480 4.350 0.000 0.000 0.292 57 T C 1.774 176.464 174.700 -0.017 0.000 1.028 57 T CA -0.282 61.799 62.100 -0.032 0.000 1.059 57 T CB 0.703 69.548 68.868 -0.039 0.000 0.991 57 T HN 0.242 nan 8.240 nan 0.000 0.531 58 M N 1.817 121.412 119.600 -0.009 0.000 2.696 58 M HA 0.060 4.540 4.480 0.000 0.000 0.220 58 M C 0.281 176.584 176.300 0.004 0.000 1.133 58 M CA 0.546 55.844 55.300 -0.003 0.000 1.016 58 M CB -0.969 31.631 32.600 -0.000 0.000 1.740 58 M HN 0.445 nan 8.290 nan 0.000 0.502 59 D N -0.692 119.713 120.400 0.008 0.000 2.398 59 D HA 0.288 4.928 4.640 0.000 0.000 0.210 59 D C 1.522 177.829 176.300 0.012 0.000 1.094 59 D CA 0.722 54.734 54.000 0.020 0.000 0.839 59 D CB 0.638 41.463 40.800 0.041 0.000 0.963 59 D HN 0.455 nan 8.370 nan 0.000 0.506 60 G N 0.816 109.615 108.800 -0.002 0.000 2.176 60 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 60 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 60 G C 0.306 175.194 174.900 -0.021 0.000 0.979 60 G CA 0.138 45.231 45.100 -0.012 0.000 0.641 60 G HN 0.391 nan 8.290 nan 0.000 0.530 61 E N -0.339 119.853 120.200 -0.014 0.000 2.281 61 E HA 0.619 4.969 4.350 0.000 0.000 0.257 61 E C -0.198 176.378 176.600 -0.041 0.000 0.971 61 E CA -0.956 55.429 56.400 -0.025 0.000 0.839 61 E CB 1.515 31.214 29.700 -0.001 0.000 1.238 61 E HN 0.177 nan 8.360 nan 0.000 0.412 62 K N 1.240 121.610 120.400 -0.050 0.000 2.138 62 K HA 0.273 4.593 4.320 0.000 0.000 0.263 62 K C -1.014 175.551 176.600 -0.058 0.000 0.965 62 K CA -0.527 55.729 56.287 -0.052 0.000 0.868 62 K CB 1.197 33.669 32.500 -0.048 0.000 1.083 62 K HN 0.280 nan 8.250 nan 0.000 0.443 63 K N 2.273 122.628 120.400 -0.074 0.000 2.345 63 K HA 0.538 4.858 4.320 0.000 0.000 0.255 63 K C -1.792 174.776 176.600 -0.052 0.000 0.934 63 K CA -0.688 55.535 56.287 -0.106 0.000 0.801 63 K CB 1.839 34.204 32.500 -0.224 0.000 1.137 63 K HN 0.651 nan 8.250 nan 0.000 0.424 64 A N 3.360 126.182 122.820 0.004 0.000 2.343 64 A HA 0.500 4.820 4.320 0.000 0.000 0.316 64 A C -1.123 176.504 177.584 0.072 0.000 1.104 64 A CA -0.721 51.343 52.037 0.046 0.000 0.768 64 A CB 1.495 20.544 19.000 0.082 0.000 1.213 64 A HN 0.446 nan 8.150 nan 0.000 0.456 65 V N 3.699 123.637 119.914 0.039 0.000 2.304 65 V HA 0.270 4.390 4.120 0.000 0.000 0.269 65 V C -0.236 175.894 176.094 0.060 0.000 1.036 65 V CA -0.363 61.956 62.300 0.033 0.000 0.840 65 V CB 0.882 32.708 31.823 0.005 0.000 1.036 65 V HN 0.591 nan 8.190 nan 0.000 0.466 66 V N 5.927 125.903 119.914 0.104 0.000 2.350 66 V HA 0.426 4.546 4.120 0.000 0.000 0.276 66 V C 0.425 176.559 176.094 0.067 0.000 1.028 66 V CA -0.616 61.745 62.300 0.102 0.000 0.860 66 V CB 1.273 33.201 31.823 0.176 0.000 0.990 66 V HN 0.817 nan 8.190 nan 0.000 0.453 67 R N 4.829 125.355 120.500 0.044 0.000 2.297 67 R HA 0.603 4.943 4.340 0.000 0.000 0.308 67 R C -0.765 175.554 176.300 0.032 0.000 1.029 67 R CA -0.523 55.597 56.100 0.033 0.000 0.929 67 R CB 0.755 31.070 30.300 0.027 0.000 1.046 67 R HN 0.678 nan 8.270 nan 0.000 0.461 68 L N 2.181 123.421 121.223 0.029 0.000 2.431 68 L HA 0.360 4.700 4.340 0.000 0.000 0.260 68 L C 0.599 177.484 176.870 0.025 0.000 1.098 68 L CA -0.812 54.045 54.840 0.028 0.000 0.800 68 L CB 1.550 43.626 42.059 0.027 0.000 1.210 68 L HN 0.742 nan 8.230 nan 0.000 0.465 69 S N -1.158 114.557 115.700 0.025 0.000 2.617 69 S HA 0.128 4.598 4.470 0.000 0.000 0.269 69 S C 0.647 175.260 174.600 0.022 0.000 1.292 69 S CA -0.716 57.497 58.200 0.022 0.000 1.010 69 S CB 1.088 64.300 63.200 0.020 0.000 0.944 69 S HN 0.645 nan 8.310 nan 0.000 0.536 70 E N 0.312 120.524 120.200 0.019 0.000 2.333 70 E HA -0.209 4.141 4.350 0.000 0.000 0.200 70 E C 1.095 177.706 176.600 0.019 0.000 1.010 70 E CA 1.028 57.440 56.400 0.019 0.000 0.841 70 E CB -0.077 29.633 29.700 0.016 0.000 0.757 70 E HN 0.705 nan 8.360 nan 0.000 0.508 71 D N 0.746 121.158 120.400 0.020 0.000 2.183 71 D HA -0.081 4.559 4.640 0.000 0.000 0.203 71 D C 0.134 176.448 176.300 0.024 0.000 0.969 71 D CA 0.696 54.708 54.000 0.020 0.000 0.842 71 D CB 0.296 41.108 40.800 0.020 0.000 0.957 71 D HN 0.074 nan 8.370 nan 0.000 0.484 72 D N 0.343 120.759 120.400 0.027 0.000 2.268 72 D HA 0.157 4.797 4.640 0.000 0.000 0.249 72 D C -0.544 175.773 176.300 0.029 0.000 1.008 72 D CA -0.277 53.741 54.000 0.031 0.000 0.939 72 D CB 1.754 42.575 40.800 0.036 0.000 1.170 72 D HN 0.002 nan 8.370 nan 0.000 0.468 73 D N 0.280 120.698 120.400 0.030 0.000 2.462 73 D HA 0.303 4.943 4.640 0.000 0.000 0.245 73 D C 0.578 176.891 176.300 0.021 0.000 1.122 73 D CA -0.594 53.422 54.000 0.026 0.000 0.864 73 D CB 1.754 42.571 40.800 0.027 0.000 1.098 73 D HN 0.324 nan 8.370 nan 0.000 0.541 74 A N 4.134 126.961 122.820 0.012 0.000 1.873 74 A HA -0.284 4.036 4.320 0.000 0.000 0.218 74 A C 1.909 179.485 177.584 -0.012 0.000 1.193 74 A CA 1.699 53.731 52.037 -0.008 0.000 0.629 74 A CB -0.522 18.467 19.000 -0.018 0.000 0.826 74 A HN 0.752 nan 8.150 nan 0.000 0.447 75 Q N -0.637 119.161 119.800 -0.004 0.000 2.173 75 Q HA -0.263 4.077 4.340 0.000 0.000 0.208 75 Q C 2.005 178.009 176.000 0.006 0.000 0.989 75 Q CA 1.987 57.787 55.803 -0.004 0.000 0.872 75 Q CB -0.266 28.477 28.738 0.009 0.000 0.909 75 Q HN 0.814 nan 8.270 nan 0.000 0.420 76 E N -0.251 119.959 120.200 0.018 0.000 2.076 76 E HA -0.091 4.259 4.350 0.000 0.000 0.190 76 E C 2.133 178.760 176.600 0.045 0.000 0.979 76 E CA 1.035 57.453 56.400 0.029 0.000 0.807 76 E CB 0.120 29.840 29.700 0.033 0.000 0.761 76 E HN 0.132 nan 8.360 nan 0.000 0.454 77 V N 1.630 121.573 119.914 0.048 0.000 2.490 77 V HA -0.237 3.883 4.120 0.000 0.000 0.250 77 V C 2.288 178.434 176.094 0.087 0.000 1.061 77 V CA 1.865 64.216 62.300 0.085 0.000 1.064 77 V CB -0.609 31.250 31.823 0.060 0.000 0.670 77 V HN 0.287 nan 8.190 nan 0.000 0.461 78 A N 0.567 123.401 122.820 0.023 0.000 1.970 78 A HA -0.100 4.220 4.320 0.000 0.000 0.216 78 A C 2.467 180.069 177.584 0.030 0.000 1.170 78 A CA 1.454 53.495 52.037 0.008 0.000 0.645 78 A CB -0.532 18.434 19.000 -0.055 0.000 0.816 78 A HN 0.652 nan 8.150 nan 0.000 0.447 79 S N 0.921 116.638 115.700 0.028 0.000 2.474 79 S HA -0.168 4.302 4.470 0.000 0.000 0.235 79 S C 1.709 176.333 174.600 0.040 0.000 0.997 79 S CA 0.956 59.171 58.200 0.026 0.000 0.949 79 S CB -0.477 62.735 63.200 0.020 0.000 0.766 79 S HN 0.743 nan 8.310 nan 0.000 0.517 80 R N 1.458 121.996 120.500 0.063 0.000 2.320 80 R HA 0.372 4.712 4.340 0.000 0.000 0.211 80 R C 0.821 177.165 176.300 0.073 0.000 0.931 80 R CA 0.088 56.227 56.100 0.065 0.000 1.071 80 R CB -0.777 29.568 30.300 0.074 0.000 1.025 80 R HN 0.668 nan 8.270 nan 0.000 0.495 81 I N 0.000 120.620 120.570 0.083 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.352 61.300 0.086 0.000 0.000 81 I CB 0.000 38.090 38.000 0.151 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000