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 2qbg_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 E N 0.623 120.832 120.200 0.016 0.000 2.075 2 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 2 E C 0.186 176.798 176.600 0.020 0.000 0.969 2 E CA 1.130 57.543 56.400 0.021 0.000 0.815 2 E CB 0.209 29.924 29.700 0.026 0.000 0.776 2 E HN 0.889 nan 8.360 nan 0.000 0.457 3 T N 1.846 116.410 114.554 0.016 0.000 1.417 3 T HA -0.191 4.159 4.350 -0.000 0.000 0.662 3 T C 0.057 174.763 174.700 0.011 0.000 0.963 3 T CA 0.383 62.491 62.100 0.014 0.000 3.514 3 T CB -1.656 67.221 68.868 0.014 0.000 1.992 3 T HN 0.279 nan 8.240 nan 0.000 0.362 4 I N 1.939 122.513 120.570 0.007 0.000 2.910 4 I HA 0.965 5.135 4.170 -0.000 0.000 0.310 4 I C -0.301 175.805 176.117 -0.019 0.000 1.043 4 I CA -1.256 60.041 61.300 -0.005 0.000 1.053 4 I CB 2.348 40.349 38.000 0.002 0.000 1.242 4 I HN 0.761 nan 8.210 nan 0.000 0.452 5 A N 4.032 126.830 122.820 -0.038 0.000 2.455 5 A HA 0.756 5.076 4.320 -0.000 0.000 0.300 5 A C -1.129 176.414 177.584 -0.068 0.000 1.040 5 A CA -0.736 51.273 52.037 -0.046 0.000 0.697 5 A CB 1.524 20.503 19.000 -0.035 0.000 1.265 5 A HN 0.838 nan 8.150 nan 0.000 0.407 6 K N 1.675 122.033 120.400 -0.069 0.000 2.477 6 K HA 0.563 4.883 4.320 -0.000 0.000 0.255 6 K C -1.634 174.954 176.600 -0.019 0.000 0.952 6 K CA -0.828 55.417 56.287 -0.071 0.000 0.826 6 K CB 1.971 34.407 32.500 -0.107 0.000 1.331 6 K HN 0.670 nan 8.250 nan 0.000 0.437 7 H N 2.478 121.497 119.070 -0.084 0.000 2.718 7 H HA 0.331 4.887 4.556 -0.000 0.000 0.295 7 H C -0.969 174.345 175.328 -0.022 0.000 1.051 7 H CA -0.593 55.427 56.048 -0.047 0.000 1.260 7 H CB 0.579 30.328 29.762 -0.021 0.000 1.403 7 H HN 0.527 nan 8.280 nan 0.000 0.488 8 R N 2.976 123.582 120.500 0.177 0.000 2.404 8 R HA 0.187 4.527 4.340 -0.000 0.000 0.291 8 R C -0.074 176.373 176.300 0.245 0.000 1.025 8 R CA -0.711 55.391 56.100 0.002 0.000 0.991 8 R CB 0.709 30.689 30.300 -0.533 0.000 1.053 8 R HN 0.724 nan 8.270 nan 0.000 0.479 9 H N -1.483 117.892 119.070 0.509 0.000 2.903 9 H HA -0.154 4.402 4.556 -0.000 0.000 0.285 9 H C -0.260 175.159 175.328 0.152 0.000 1.231 9 H CA 0.116 56.326 56.048 0.271 0.000 1.135 9 H CB -1.942 27.942 29.762 0.203 0.000 1.328 9 H HN 0.829 nan 8.280 nan 0.000 0.388 10 A N 1.165 124.061 122.820 0.127 0.000 2.561 10 A HA 0.219 4.539 4.320 -0.000 0.000 0.234 10 A C 1.056 178.604 177.584 -0.060 0.000 1.055 10 A CA 0.060 51.974 52.037 -0.204 0.000 0.756 10 A CB 0.394 19.120 19.000 -0.457 0.000 0.986 10 A HN 0.293 nan 8.150 nan 0.000 0.505 11 R N 2.445 122.916 120.500 -0.050 0.000 3.657 11 R HA 0.272 4.612 4.340 -0.000 0.000 0.220 11 R C 0.246 176.522 176.300 -0.040 0.000 1.548 11 R CA 0.474 56.564 56.100 -0.017 0.000 1.465 11 R CB -0.016 30.293 30.300 0.015 0.000 1.330 11 R HN 0.820 nan 8.270 nan 0.000 0.707 12 S N -0.855 114.814 115.700 -0.053 0.000 5.058 12 S HA 0.196 4.666 4.470 -0.000 0.000 0.145 12 S C 0.592 175.168 174.600 -0.041 0.000 1.005 12 S CA 0.788 58.959 58.200 -0.048 0.000 1.316 12 S CB 0.231 63.392 63.200 -0.064 0.000 2.001 12 S HN 0.525 nan 8.310 nan 0.000 0.729 13 S N 0.182 115.853 115.700 -0.050 0.000 7.218 13 S HA 0.629 5.099 4.470 -0.000 0.000 0.058 13 S C 0.584 175.155 174.600 -0.047 0.000 1.508 13 S CA 0.785 58.959 58.200 -0.043 0.000 0.976 13 S CB -0.088 63.094 63.200 -0.030 0.000 1.104 13 S HN 1.757 nan 8.310 nan 0.000 0.545 14 A N 1.488 124.288 122.820 -0.034 0.000 3.036 14 A HA 0.292 4.612 4.320 -0.000 0.000 0.120 14 A C 1.568 179.145 177.584 -0.012 0.000 1.402 14 A CA 1.113 53.136 52.037 -0.024 0.000 1.949 14 A CB -1.368 17.620 19.000 -0.021 0.000 1.896 14 A HN 0.993 nan 8.150 nan 0.000 0.832 15 Q N 0.689 120.484 119.800 -0.007 0.000 2.368 15 Q HA -0.063 4.277 4.340 -0.000 0.000 0.210 15 Q C 1.349 177.346 176.000 -0.004 0.000 0.982 15 Q CA 1.930 57.732 55.803 -0.002 0.000 0.884 15 Q CB -0.294 28.444 28.738 -0.001 0.000 0.933 15 Q HN 0.614 nan 8.270 nan 0.000 0.460 16 K N 0.082 120.476 120.400 -0.010 0.000 2.243 16 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 16 K C 1.788 178.380 176.600 -0.013 0.000 1.051 16 K CA 0.945 57.225 56.287 -0.012 0.000 0.970 16 K CB 0.474 32.964 32.500 -0.016 0.000 0.755 16 K HN 0.135 nan 8.250 nan 0.000 0.465 17 V N 1.788 121.692 119.914 -0.018 0.000 2.436 17 V HA -0.094 4.026 4.120 -0.000 0.000 0.240 17 V C 1.948 178.038 176.094 -0.007 0.000 1.040 17 V CA 0.923 63.210 62.300 -0.021 0.000 1.052 17 V CB -0.363 31.437 31.823 -0.039 0.000 0.707 17 V HN 0.297 nan 8.190 nan 0.000 0.469 18 R N 0.894 121.395 120.500 0.002 0.000 2.387 18 R HA -0.048 4.292 4.340 -0.000 0.000 0.203 18 R C 1.599 177.909 176.300 0.017 0.000 1.121 18 R CA 0.850 56.961 56.100 0.018 0.000 1.129 18 R CB -0.441 29.877 30.300 0.031 0.000 0.905 18 R HN 0.461 nan 8.270 nan 0.000 0.477 19 L N -0.454 120.774 121.223 0.009 0.000 2.357 19 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 19 L C 1.911 178.788 176.870 0.011 0.000 1.075 19 L CA 0.647 55.492 54.840 0.009 0.000 0.830 19 L CB 0.364 42.425 42.059 0.004 0.000 0.996 19 L HN 0.075 nan 8.230 nan 0.000 0.467 20 V N -0.884 119.035 119.914 0.008 0.000 2.949 20 V HA 0.151 4.271 4.120 -0.000 0.000 0.245 20 V C 2.437 178.540 176.094 0.014 0.000 1.086 20 V CA 1.098 63.404 62.300 0.011 0.000 1.097 20 V CB 0.316 32.143 31.823 0.007 0.000 0.762 20 V HN 0.410 nan 8.190 nan 0.000 0.470 21 A N 0.047 122.874 122.820 0.012 0.000 1.986 21 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 21 A C 1.719 179.319 177.584 0.026 0.000 1.171 21 A CA 2.386 54.433 52.037 0.016 0.000 0.640 21 A CB -0.752 18.258 19.000 0.017 0.000 0.811 21 A HN 0.633 nan 8.150 nan 0.000 0.451 22 D N -0.090 120.326 120.400 0.027 0.000 2.178 22 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 22 D C 1.824 178.139 176.300 0.025 0.000 0.974 22 D CA 0.817 54.835 54.000 0.029 0.000 0.841 22 D CB -0.275 40.540 40.800 0.025 0.000 0.953 22 D HN 0.483 nan 8.370 nan 0.000 0.478 23 L N 0.127 121.363 121.223 0.022 0.000 2.042 23 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 23 L C 2.103 178.986 176.870 0.022 0.000 1.076 23 L CA 0.859 55.712 54.840 0.021 0.000 0.749 23 L CB -0.402 41.670 42.059 0.022 0.000 0.893 23 L HN 0.097 nan 8.230 nan 0.000 0.432 24 I N -0.990 119.594 120.570 0.022 0.000 2.330 24 I HA -0.143 4.027 4.170 -0.000 0.000 0.229 24 I C 1.254 177.386 176.117 0.025 0.000 1.063 24 I CA -0.073 61.241 61.300 0.022 0.000 1.367 24 I CB -0.285 37.727 38.000 0.020 0.000 1.158 24 I HN 0.091 nan 8.210 nan 0.000 0.411 25 R N 1.540 122.058 120.500 0.030 0.000 2.291 25 R HA -0.264 4.076 4.340 -0.000 0.000 0.225 25 R C 0.724 177.044 176.300 0.033 0.000 0.858 25 R CA 0.655 56.778 56.100 0.039 0.000 0.796 25 R CB -1.034 29.294 30.300 0.046 0.000 2.134 25 R HN 0.897 nan 8.270 nan 0.000 0.524 26 G N 2.716 111.535 108.800 0.031 0.000 2.358 26 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.224 26 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.224 26 G C 0.001 174.913 174.900 0.020 0.000 1.073 26 G CA 0.291 45.406 45.100 0.026 0.000 0.635 26 G HN 0.535 nan 8.290 nan 0.000 0.509 27 K N 2.070 122.481 120.400 0.018 0.000 1.985 27 K HA 0.222 4.542 4.320 -0.000 0.000 0.234 27 K C 1.115 177.723 176.600 0.013 0.000 1.140 27 K CA 0.370 56.665 56.287 0.014 0.000 1.141 27 K CB 0.155 32.662 32.500 0.013 0.000 1.165 27 K HN 0.383 nan 8.250 nan 0.000 0.301 28 K N -0.375 120.032 120.400 0.012 0.000 2.102 28 K HA -0.303 4.017 4.320 -0.000 0.000 0.126 28 K C 0.996 177.604 176.600 0.012 0.000 1.412 28 K CA 1.556 57.849 56.287 0.011 0.000 0.569 28 K CB -1.011 31.494 32.500 0.008 0.000 0.531 28 K HN 0.336 nan 8.250 nan 0.000 0.961 29 V N -1.674 118.247 119.914 0.011 0.000 3.119 29 V HA -0.054 4.066 4.120 -0.000 0.000 0.245 29 V C 1.870 177.972 176.094 0.014 0.000 1.598 29 V CA 1.094 63.402 62.300 0.013 0.000 1.116 29 V CB 0.674 32.504 31.823 0.012 0.000 0.981 29 V HN 0.655 nan 8.190 nan 0.000 0.430 30 S N 0.507 116.214 115.700 0.011 0.000 2.343 30 S HA -0.225 4.245 4.470 -0.000 0.000 0.219 30 S C 1.778 176.384 174.600 0.010 0.000 1.033 30 S CA 1.532 59.738 58.200 0.010 0.000 1.014 30 S CB -0.239 62.964 63.200 0.005 0.000 0.915 30 S HN 0.492 nan 8.310 nan 0.000 0.435 31 Q N 0.675 120.479 119.800 0.006 0.000 2.245 31 Q HA 0.203 4.543 4.340 -0.000 0.000 0.201 31 Q C 2.170 178.179 176.000 0.015 0.000 0.955 31 Q CA 0.859 56.664 55.803 0.003 0.000 0.870 31 Q CB -0.415 28.322 28.738 -0.003 0.000 0.945 31 Q HN 0.573 nan 8.270 nan 0.000 0.461 32 A N -0.022 122.808 122.820 0.016 0.000 2.248 32 A HA -0.011 4.309 4.320 -0.000 0.000 0.210 32 A C 1.753 179.353 177.584 0.027 0.000 1.174 32 A CA 0.663 52.712 52.037 0.021 0.000 0.750 32 A CB -0.202 18.809 19.000 0.017 0.000 0.780 32 A HN 0.258 nan 8.150 nan 0.000 0.478 33 L N -2.295 118.947 121.223 0.032 0.000 2.586 33 L HA 0.108 4.448 4.340 -0.000 0.000 0.204 33 L C 1.494 178.407 176.870 0.072 0.000 1.053 33 L CA 0.252 55.118 54.840 0.044 0.000 0.856 33 L CB -0.062 42.019 42.059 0.038 0.000 1.192 33 L HN 0.076 nan 8.230 nan 0.000 0.484 34 D N 0.613 121.051 120.400 0.064 0.000 2.221 34 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 34 D C 2.138 178.513 176.300 0.125 0.000 0.982 34 D CA 1.126 55.175 54.000 0.083 0.000 0.857 34 D CB 0.148 40.940 40.800 -0.013 0.000 0.934 34 D HN 0.136 nan 8.370 nan 0.000 0.475 35 I N 0.611 121.229 120.570 0.080 0.000 2.090 35 I HA -0.217 3.953 4.170 -0.000 0.000 0.236 35 I C 2.366 178.550 176.117 0.112 0.000 1.064 35 I CA 0.723 62.073 61.300 0.082 0.000 1.324 35 I CB -0.916 37.113 38.000 0.047 0.000 1.044 35 I HN 0.066 nan 8.210 nan 0.000 0.399 36 L N 0.786 122.057 121.223 0.080 0.000 1.990 36 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 36 L C 2.804 179.713 176.870 0.064 0.000 1.072 36 L CA 2.729 57.604 54.840 0.059 0.000 0.755 36 L CB -2.414 39.668 42.059 0.039 0.000 0.889 36 L HN 0.423 nan 8.230 nan 0.000 0.432 37 T N -3.244 111.372 114.554 0.103 0.000 2.869 37 T HA -0.255 4.095 4.350 -0.000 0.000 0.270 37 T C 0.754 175.399 174.700 -0.091 0.000 1.082 37 T CA 1.174 63.308 62.100 0.057 0.000 1.123 37 T CB -0.469 68.518 68.868 0.198 0.000 0.856 37 T HN 0.244 nan 8.240 nan 0.000 0.499 38 Y N 2.147 122.448 120.300 0.002 0.000 2.495 38 Y HA 0.437 4.987 4.550 -0.000 0.000 0.362 38 Y C 0.121 176.022 175.900 0.002 0.000 0.956 38 Y CA -1.365 56.736 58.100 0.002 0.000 1.127 38 Y CB 0.421 38.882 38.460 0.002 0.000 1.173 38 Y HN 0.300 nan 8.280 nan 0.000 0.639 39 T N -2.013 112.579 114.554 0.064 0.000 3.588 39 T HA 0.097 4.447 4.350 -0.000 0.000 0.253 39 T C -0.818 173.887 174.700 0.008 0.000 0.887 39 T CA -1.119 61.008 62.100 0.044 0.000 1.582 39 T CB -0.830 68.067 68.868 0.048 0.000 0.810 39 T HN 0.330 nan 8.240 nan 0.000 0.598 40 N N 2.031 120.727 118.700 -0.007 0.000 2.328 40 N HA 0.077 4.817 4.740 -0.000 0.000 0.290 40 N C -0.515 174.989 175.510 -0.010 0.000 1.355 40 N CA 0.289 53.328 53.050 -0.019 0.000 1.009 40 N CB -0.159 38.315 38.487 -0.022 0.000 1.426 40 N HN 0.717 nan 8.380 nan 0.000 0.488 41 K N 0.739 121.132 120.400 -0.011 0.000 2.570 41 K HA 0.057 4.377 4.320 -0.000 0.000 0.256 41 K C 0.235 176.829 176.600 -0.010 0.000 0.939 41 K CA -0.806 55.476 56.287 -0.008 0.000 0.833 41 K CB 1.880 34.378 32.500 -0.003 0.000 1.318 41 K HN 0.067 nan 8.250 nan 0.000 0.433 42 K N 2.113 122.505 120.400 -0.012 0.000 2.049 42 K HA -0.244 4.076 4.320 -0.000 0.000 0.219 42 K C 1.636 178.227 176.600 -0.015 0.000 1.056 42 K CA 2.633 58.912 56.287 -0.013 0.000 0.946 42 K CB -0.501 31.991 32.500 -0.015 0.000 0.723 42 K HN 0.730 nan 8.250 nan 0.000 0.453 43 A N 0.167 122.975 122.820 -0.019 0.000 1.958 43 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 43 A C 2.365 179.941 177.584 -0.014 0.000 1.178 43 A CA 2.766 54.788 52.037 -0.024 0.000 0.642 43 A CB -1.175 17.812 19.000 -0.022 0.000 0.816 43 A HN 0.533 nan 8.150 nan 0.000 0.453 44 A N -0.113 122.703 122.820 -0.006 0.000 1.865 44 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 44 A C 2.084 179.669 177.584 0.003 0.000 1.191 44 A CA 2.110 54.147 52.037 0.001 0.000 0.623 44 A CB -1.376 17.625 19.000 0.002 0.000 0.826 44 A HN 1.308 nan 8.150 nan 0.000 0.444 45 V N -2.478 117.435 119.914 -0.001 0.000 3.593 45 V HA 0.177 4.297 4.120 -0.000 0.000 0.275 45 V C 1.178 177.284 176.094 0.020 0.000 1.237 45 V CA 1.397 63.700 62.300 0.005 0.000 1.194 45 V CB -0.964 30.858 31.823 -0.002 0.000 0.949 45 V HN 0.448 nan 8.190 nan 0.000 0.467 46 L N -0.604 120.631 121.223 0.019 0.000 2.678 46 L HA 0.208 4.548 4.340 -0.000 0.000 0.211 46 L C 2.319 179.218 176.870 0.048 0.000 1.043 46 L CA 0.959 55.824 54.840 0.043 0.000 0.881 46 L CB 0.131 42.181 42.059 -0.016 0.000 1.361 46 L HN 0.243 nan 8.230 nan 0.000 0.484 47 V N -1.626 118.295 119.914 0.012 0.000 2.667 47 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 47 V C 2.274 178.377 176.094 0.014 0.000 1.065 47 V CA 1.769 64.073 62.300 0.006 0.000 1.083 47 V CB -0.614 31.205 31.823 -0.007 0.000 0.692 47 V HN 0.444 nan 8.190 nan 0.000 0.468 48 K N 0.638 121.048 120.400 0.018 0.000 2.044 48 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 48 K C 2.267 178.878 176.600 0.019 0.000 1.049 48 K CA 1.230 57.528 56.287 0.017 0.000 0.945 48 K CB -0.231 32.279 32.500 0.017 0.000 0.724 48 K HN 0.386 nan 8.250 nan 0.000 0.440 49 K N 0.583 120.999 120.400 0.028 0.000 2.520 49 K HA -0.070 4.250 4.320 -0.000 0.000 0.197 49 K C 1.451 178.064 176.600 0.021 0.000 1.043 49 K CA 0.771 57.073 56.287 0.026 0.000 0.944 49 K CB 0.248 32.773 32.500 0.042 0.000 0.770 49 K HN 0.091 nan 8.250 nan 0.000 0.480 50 V N 0.078 120.009 119.914 0.028 0.000 3.523 50 V HA -0.083 4.037 4.120 -0.000 0.000 0.255 50 V C 1.616 177.708 176.094 -0.003 0.000 1.226 50 V CA 0.298 62.607 62.300 0.014 0.000 1.092 50 V CB 0.273 32.116 31.823 0.034 0.000 0.817 50 V HN 0.176 nan 8.190 nan 0.000 0.458 51 L N 1.464 122.688 121.223 0.001 0.000 2.044 51 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 51 L C 2.529 179.400 176.870 0.000 0.000 1.075 51 L CA 2.177 57.016 54.840 -0.001 0.000 0.747 51 L CB -0.435 41.627 42.059 0.005 0.000 0.903 51 L HN 0.524 nan 8.230 nan 0.000 0.435 52 E N -1.856 118.345 120.200 0.002 0.000 2.285 52 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 52 E C 1.834 178.430 176.600 -0.006 0.000 0.997 52 E CA 0.928 57.329 56.400 0.001 0.000 0.845 52 E CB -0.372 29.330 29.700 0.003 0.000 0.782 52 E HN 0.404 nan 8.360 nan 0.000 0.491 53 S N -0.394 115.299 115.700 -0.011 0.000 2.701 53 S HA 0.258 4.728 4.470 -0.000 0.000 0.220 53 S C 1.113 175.701 174.600 -0.019 0.000 0.954 53 S CA 0.437 58.624 58.200 -0.021 0.000 0.936 53 S CB 0.019 63.201 63.200 -0.031 0.000 0.777 53 S HN 0.425 nan 8.310 nan 0.000 0.518 54 A N 0.409 123.223 122.820 -0.011 0.000 1.964 54 A HA 0.365 4.685 4.320 -0.000 0.000 0.198 54 A C 1.445 179.030 177.584 0.002 0.000 1.599 54 A CA -0.007 52.026 52.037 -0.008 0.000 0.968 54 A CB -0.534 18.459 19.000 -0.011 0.000 1.029 54 A HN 0.455 nan 8.150 nan 0.000 0.508 55 I N 1.312 121.884 120.570 0.003 0.000 2.335 55 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 55 I C 2.711 178.836 176.117 0.013 0.000 1.129 55 I CA 1.295 62.600 61.300 0.009 0.000 1.402 55 I CB -0.366 37.639 38.000 0.009 0.000 1.069 55 I HN 0.363 nan 8.210 nan 0.000 0.424 56 A N 0.090 122.915 122.820 0.008 0.000 1.877 56 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 56 A C 2.130 179.734 177.584 0.033 0.000 1.186 56 A CA 2.106 54.150 52.037 0.011 0.000 0.620 56 A CB -1.000 17.993 19.000 -0.012 0.000 0.822 56 A HN 0.572 nan 8.150 nan 0.000 0.443 57 N N 0.111 118.827 118.700 0.027 0.000 2.381 57 N HA -0.003 4.737 4.740 -0.000 0.000 0.182 57 N C 1.713 177.249 175.510 0.043 0.000 1.025 57 N CA 0.655 53.733 53.050 0.046 0.000 0.888 57 N CB -0.182 38.320 38.487 0.026 0.000 0.965 57 N HN 0.511 nan 8.380 nan 0.000 0.438 58 A N 1.252 124.090 122.820 0.030 0.000 2.121 58 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 58 A C 1.767 179.368 177.584 0.028 0.000 1.154 58 A CA 1.039 53.090 52.037 0.024 0.000 0.679 58 A CB 0.028 19.039 19.000 0.018 0.000 0.795 58 A HN 0.278 nan 8.150 nan 0.000 0.458 59 E N -0.671 119.555 120.200 0.044 0.000 2.799 59 E HA 0.029 4.379 4.350 -0.000 0.000 0.298 59 E C 0.289 176.933 176.600 0.074 0.000 0.805 59 E CA -0.498 55.933 56.400 0.052 0.000 1.265 59 E CB -0.899 28.837 29.700 0.060 0.000 2.052 59 E HN 0.516 nan 8.360 nan 0.000 0.541 60 H N 2.069 121.137 119.070 -0.004 0.000 3.253 60 H HA 0.054 4.610 4.556 -0.000 0.000 0.250 60 H C -0.068 175.256 175.328 -0.006 0.000 1.051 60 H CA 1.276 57.321 56.048 -0.005 0.000 1.458 60 H CB -0.708 29.051 29.762 -0.006 0.000 1.549 60 H HN 0.541 nan 8.280 nan 0.000 0.506 61 N N 2.787 121.440 118.700 -0.077 0.000 2.458 61 N HA -0.148 4.592 4.740 -0.000 0.000 0.245 61 N C -1.273 174.217 175.510 -0.033 0.000 1.659 61 N CA 0.011 53.044 53.050 -0.028 0.000 3.296 61 N CB -0.398 38.142 38.487 0.088 0.000 1.510 61 N HN 0.455 nan 8.380 nan 0.000 1.133 62 D N 0.567 120.964 120.400 -0.005 0.000 2.788 62 D HA 0.430 5.070 4.640 -0.000 0.000 0.247 62 D C 0.719 177.017 176.300 -0.003 0.000 1.236 62 D CA 0.804 54.800 54.000 -0.007 0.000 0.898 62 D CB 1.782 42.584 40.800 0.003 0.000 1.401 62 D HN 0.561 nan 8.370 nan 0.000 0.549 63 G N 2.407 111.201 108.800 -0.010 0.000 2.627 63 G HA2 0.072 4.032 3.960 -0.000 0.000 0.312 63 G HA3 0.072 4.032 3.960 -0.000 0.000 0.312 63 G C 0.188 175.088 174.900 -0.000 0.000 1.299 63 G CA 1.047 46.144 45.100 -0.005 0.000 0.989 63 G HN 1.217 nan 8.290 nan 0.000 0.547 64 A N -2.548 120.275 122.820 0.005 0.000 3.092 64 A HA 0.609 4.929 4.320 -0.000 0.000 0.281 64 A C -0.193 177.397 177.584 0.010 0.000 1.016 64 A CA 1.099 53.142 52.037 0.011 0.000 0.556 64 A CB -0.331 18.674 19.000 0.009 0.000 1.597 64 A HN 2.722 nan 8.150 nan 0.000 0.752 65 D N -0.902 119.504 120.400 0.011 0.000 5.167 65 D HA -0.119 4.521 4.640 -0.000 0.000 0.237 65 D C 0.751 177.057 176.300 0.010 0.000 1.278 65 D CA 1.032 55.037 54.000 0.009 0.000 1.266 65 D CB -0.358 40.446 40.800 0.007 0.000 0.704 65 D HN 1.544 nan 8.370 nan 0.000 0.350 66 I N 0.314 120.890 120.570 0.011 0.000 2.703 66 I HA 0.010 4.180 4.170 -0.000 0.000 0.259 66 I C 1.350 177.472 176.117 0.009 0.000 1.151 66 I CA 0.848 62.154 61.300 0.011 0.000 1.470 66 I CB -0.662 37.345 38.000 0.011 0.000 1.112 66 I HN 0.285 nan 8.210 nan 0.000 0.437 67 D N 2.582 122.987 120.400 0.008 0.000 2.357 67 D HA -0.171 4.469 4.640 -0.000 0.000 0.216 67 D C 0.530 176.834 176.300 0.006 0.000 0.973 67 D CA 1.506 55.510 54.000 0.007 0.000 0.912 67 D CB -0.059 40.745 40.800 0.005 0.000 0.900 67 D HN 0.666 nan 8.370 nan 0.000 0.501 68 D N -0.335 120.069 120.400 0.007 0.000 2.501 68 D HA 0.059 4.699 4.640 -0.000 0.000 0.224 68 D C 0.200 176.505 176.300 0.008 0.000 1.202 68 D CA -0.432 53.572 54.000 0.007 0.000 0.829 68 D CB 0.052 40.856 40.800 0.006 0.000 1.023 68 D HN -0.056 nan 8.370 nan 0.000 0.499 69 L N 1.298 122.527 121.223 0.009 0.000 2.334 69 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 69 L C 0.102 176.979 176.870 0.011 0.000 1.036 69 L CA -0.655 54.191 54.840 0.011 0.000 0.807 69 L CB 1.488 43.553 42.059 0.011 0.000 1.231 69 L HN 0.094 nan 8.230 nan 0.000 0.438 70 K N 1.040 121.448 120.400 0.013 0.000 2.502 70 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 70 K C -1.016 175.595 176.600 0.018 0.000 0.938 70 K CA -0.855 55.441 56.287 0.015 0.000 0.819 70 K CB 1.985 34.494 32.500 0.015 0.000 1.333 70 K HN 0.143 nan 8.250 nan 0.000 0.434 71 V N 4.103 124.029 119.914 0.019 0.000 2.157 71 V HA -0.043 4.077 4.120 -0.000 0.000 0.241 71 V C 1.167 177.281 176.094 0.033 0.000 1.349 71 V CA 0.764 63.078 62.300 0.023 0.000 1.319 71 V CB -1.002 30.833 31.823 0.020 0.000 1.421 71 V HN 1.033 nan 8.190 nan 0.000 0.501 72 T N 2.632 117.207 114.554 0.036 0.000 2.699 72 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 72 T C 0.877 175.615 174.700 0.063 0.000 1.036 72 T CA 1.146 63.271 62.100 0.043 0.000 1.147 72 T CB 0.027 68.919 68.868 0.040 0.000 0.862 72 T HN 0.458 nan 8.240 nan 0.000 0.446 73 K N 0.252 120.703 120.400 0.085 0.000 2.498 73 K HA 0.718 5.038 4.320 -0.000 0.000 0.254 73 K C -1.454 175.238 176.600 0.154 0.000 0.933 73 K CA -0.960 55.416 56.287 0.148 0.000 0.806 73 K CB 2.564 35.187 32.500 0.205 0.000 1.301 73 K HN 0.447 nan 8.250 nan 0.000 0.432 74 I N 3.224 123.918 120.570 0.207 0.000 2.752 74 I HA 0.694 4.864 4.170 -0.000 0.000 0.295 74 I C -1.880 174.389 176.117 0.252 0.000 1.219 74 I CA -0.943 60.408 61.300 0.086 0.000 1.030 74 I CB 1.392 39.411 38.000 0.032 0.000 1.259 74 I HN 0.583 nan 8.210 nan 0.000 0.423 75 F N 5.993 125.955 119.950 0.020 0.000 2.680 75 F HA 0.551 5.078 4.527 -0.000 0.000 0.315 75 F C -1.619 174.197 175.800 0.027 0.000 1.099 75 F CA -1.075 56.937 58.000 0.020 0.000 1.033 75 F CB 0.168 39.179 39.000 0.019 0.000 1.285 75 F HN 0.256 nan 8.300 nan 0.000 0.457 76 V N -0.387 119.612 119.914 0.141 0.000 2.547 76 V HA 0.861 4.981 4.120 -0.000 0.000 0.299 76 V C -1.161 175.019 176.094 0.143 0.000 1.040 76 V CA -0.240 62.105 62.300 0.075 0.000 0.913 76 V CB 1.733 33.568 31.823 0.020 0.000 0.992 76 V HN 0.834 nan 8.190 nan 0.000 0.449 77 D N 2.381 122.858 120.400 0.129 0.000 2.481 77 D HA 0.428 5.068 4.640 -0.000 0.000 0.244 77 D C -0.839 175.443 176.300 -0.029 0.000 1.057 77 D CA -0.484 53.581 54.000 0.108 0.000 0.848 77 D CB 1.766 42.688 40.800 0.203 0.000 1.388 77 D HN 0.775 nan 8.370 nan 0.000 0.475 78 E N 0.830 121.009 120.200 -0.035 0.000 2.406 78 E HA 0.358 4.708 4.350 -0.000 0.000 0.258 78 E C 0.326 176.817 176.600 -0.181 0.000 1.043 78 E CA -0.084 56.263 56.400 -0.089 0.000 0.929 78 E CB 0.585 30.262 29.700 -0.038 0.000 0.969 78 E HN 0.456 nan 8.360 nan 0.000 0.462 79 G N 3.869 112.480 108.800 -0.315 0.000 2.521 79 G HA2 0.351 4.311 3.960 -0.000 0.000 0.323 79 G HA3 0.351 4.311 3.960 -0.000 0.000 0.323 79 G C -2.479 172.357 174.900 -0.106 0.000 1.211 79 G CA -1.681 43.178 45.100 -0.401 0.000 0.979 79 G HN 0.289 nan 8.290 nan 0.000 0.490 80 P HA 0.071 nan 4.420 nan 0.000 0.253 80 P C 0.094 177.378 177.300 -0.026 0.000 1.170 80 P CA 0.167 63.271 63.100 0.007 0.000 0.806 80 P CB 0.201 31.915 31.700 0.023 0.000 0.775 81 S N 4.216 119.901 115.700 -0.026 0.000 2.523 81 S HA 0.399 4.869 4.470 -0.000 0.000 0.275 81 S C 0.327 174.912 174.600 -0.026 0.000 1.281 81 S CA -0.848 57.335 58.200 -0.028 0.000 1.050 81 S CB 0.311 63.496 63.200 -0.024 0.000 0.937 81 S HN 0.236 nan 8.310 nan 0.000 0.492 82 M N 3.703 123.287 119.600 -0.027 0.000 2.219 82 M HA 0.249 4.729 4.480 -0.000 0.000 0.353 82 M C 0.284 176.573 176.300 -0.018 0.000 1.304 82 M CA -0.194 55.090 55.300 -0.025 0.000 1.115 82 M CB 0.206 32.791 32.600 -0.026 0.000 1.664 82 M HN 0.473 nan 8.290 nan 0.000 0.459 83 K N 3.003 123.394 120.400 -0.016 0.000 2.118 83 K HA 0.660 4.980 4.320 -0.000 0.000 0.264 83 K C -0.337 176.257 176.600 -0.011 0.000 1.000 83 K CA -0.431 55.849 56.287 -0.012 0.000 0.929 83 K CB 1.597 34.091 32.500 -0.010 0.000 1.021 83 K HN 0.604 nan 8.250 nan 0.000 0.463 84 R N -0.076 120.419 120.500 -0.009 0.000 3.174 84 R HA 0.596 4.936 4.340 -0.000 0.000 0.261 84 R C -1.123 175.173 176.300 -0.006 0.000 1.071 84 R CA -0.611 55.485 56.100 -0.008 0.000 0.936 84 R CB 1.226 31.521 30.300 -0.008 0.000 1.436 84 R HN 0.592 nan 8.270 nan 0.000 0.424 85 I N 1.173 121.740 120.570 -0.006 0.000 2.692 85 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 85 I C -1.202 174.912 176.117 -0.004 0.000 1.200 85 I CA -0.759 60.538 61.300 -0.005 0.000 1.036 85 I CB 2.192 40.189 38.000 -0.004 0.000 1.258 85 I HN 0.302 nan 8.210 nan 0.000 0.421 86 M N 7.067 126.665 119.600 -0.004 0.000 2.043 86 M HA 0.400 4.880 4.480 -0.000 0.000 0.322 86 M C -2.616 173.682 176.300 -0.003 0.000 0.962 86 M CA -2.356 52.942 55.300 -0.004 0.000 0.927 86 M CB 1.411 34.009 32.600 -0.004 0.000 1.466 86 M HN 0.043 nan 8.290 nan 0.000 0.412 87 P HA 0.124 nan 4.420 nan 0.000 0.258 87 P C -0.373 176.926 177.300 -0.002 0.000 1.214 87 P CA 0.160 63.258 63.100 -0.003 0.000 0.872 87 P CB 0.275 31.974 31.700 -0.003 0.000 0.890 88 R N 2.964 123.463 120.500 -0.002 0.000 2.541 88 R HA 0.724 5.064 4.340 -0.000 0.000 0.254 88 R C 0.132 176.431 176.300 -0.002 0.000 1.130 88 R CA -0.908 55.191 56.100 -0.002 0.000 1.152 88 R CB 0.141 30.440 30.300 -0.002 0.000 1.222 88 R HN 0.363 nan 8.270 nan 0.000 0.579 89 A N 0.971 123.790 122.820 -0.002 0.000 2.407 89 A HA 0.281 4.601 4.320 -0.000 0.000 0.248 89 A C -0.595 176.988 177.584 -0.001 0.000 1.082 89 A CA -0.025 52.011 52.037 -0.002 0.000 0.785 89 A CB -0.078 18.921 19.000 -0.002 0.000 1.020 89 A HN 0.696 nan 8.150 nan 0.000 0.489 90 K N 0.455 120.854 120.400 -0.001 0.000 3.125 90 K HA -0.195 4.125 4.320 -0.000 0.000 0.268 90 K C 0.893 177.492 176.600 -0.001 0.000 1.078 90 K CA 0.735 57.021 56.287 -0.001 0.000 0.775 90 K CB -2.189 30.310 32.500 -0.001 0.000 1.253 90 K HN 2.350 nan 8.250 nan 0.000 0.486 91 G N -0.076 108.724 108.800 -0.001 0.000 2.189 91 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.267 91 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.267 91 G C 0.169 175.068 174.900 -0.002 0.000 0.975 91 G CA 0.938 46.037 45.100 -0.001 0.000 0.644 91 G HN 0.418 nan 8.290 nan 0.000 0.537 92 R N 0.356 120.855 120.500 -0.002 0.000 2.531 92 R HA 0.704 5.044 4.340 -0.000 0.000 0.273 92 R C 0.514 176.813 176.300 -0.002 0.000 1.070 92 R CA 0.504 56.603 56.100 -0.002 0.000 1.112 92 R CB 1.070 31.369 30.300 -0.002 0.000 1.049 92 R HN 0.606 nan 8.270 nan 0.000 0.508 93 A N 1.376 124.195 122.820 -0.002 0.000 2.485 93 A HA 0.629 4.949 4.320 -0.000 0.000 0.292 93 A C -1.374 176.209 177.584 -0.003 0.000 1.147 93 A CA -0.742 51.294 52.037 -0.002 0.000 0.750 93 A CB 1.562 20.561 19.000 -0.003 0.000 1.331 93 A HN 0.607 nan 8.150 nan 0.000 0.419 94 D N -1.099 119.299 120.400 -0.003 0.000 2.581 94 D HA 0.424 5.064 4.640 -0.000 0.000 0.232 94 D C 0.726 177.024 176.300 -0.004 0.000 1.143 94 D CA -0.569 53.428 54.000 -0.003 0.000 0.881 94 D CB 2.162 42.960 40.800 -0.003 0.000 1.500 94 D HN 0.430 nan 8.370 nan 0.000 0.458 95 R N 1.133 121.631 120.500 -0.004 0.000 2.082 95 R HA 0.012 4.352 4.340 -0.000 0.000 0.234 95 R C 0.722 177.018 176.300 -0.006 0.000 1.136 95 R CA 0.854 56.951 56.100 -0.005 0.000 0.935 95 R CB -0.710 29.587 30.300 -0.005 0.000 0.842 95 R HN 0.712 nan 8.270 nan 0.000 0.430 96 I N 1.159 121.725 120.570 -0.006 0.000 6.340 96 I HA -0.235 3.934 4.170 -0.000 0.000 0.126 96 I C -1.489 174.623 176.117 -0.008 0.000 1.427 96 I CA -0.089 61.207 61.300 -0.007 0.000 2.506 96 I CB 0.072 38.069 38.000 -0.006 0.000 2.696 96 I HN 0.024 nan 8.210 nan 0.000 0.291 97 L N 8.553 129.771 121.223 -0.009 0.000 2.343 97 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 97 L C 0.478 177.340 176.870 -0.013 0.000 1.056 97 L CA -0.200 54.633 54.840 -0.012 0.000 0.804 97 L CB 1.337 43.389 42.059 -0.012 0.000 1.203 97 L HN 0.517 nan 8.230 nan 0.000 0.440 98 K N 3.541 123.931 120.400 -0.016 0.000 2.459 98 K HA 0.308 4.628 4.320 -0.000 0.000 0.218 98 K C -0.300 176.287 176.600 -0.022 0.000 1.067 98 K CA -0.521 55.756 56.287 -0.017 0.000 1.045 98 K CB 0.713 33.203 32.500 -0.016 0.000 1.623 98 K HN 0.476 nan 8.250 nan 0.000 0.509 99 R N 0.978 121.464 120.500 -0.024 0.000 2.698 99 R HA 0.056 4.396 4.340 -0.000 0.000 0.266 99 R C 0.494 176.772 176.300 -0.038 0.000 1.026 99 R CA 0.219 56.300 56.100 -0.031 0.000 1.102 99 R CB -0.184 30.098 30.300 -0.030 0.000 0.978 99 R HN 0.379 nan 8.270 nan 0.000 0.436 100 T N -1.912 112.611 114.554 -0.051 0.000 2.907 100 T HA 0.601 4.951 4.350 -0.000 0.000 0.290 100 T C -0.220 174.410 174.700 -0.116 0.000 1.066 100 T CA -0.891 61.174 62.100 -0.058 0.000 1.012 100 T CB 1.951 70.810 68.868 -0.015 0.000 1.184 100 T HN 0.688 nan 8.240 nan 0.000 0.522 101 S N -0.302 115.322 115.700 -0.127 0.000 2.627 101 S HA 0.571 5.041 4.470 -0.000 0.000 0.283 101 S C -1.387 173.150 174.600 -0.106 0.000 1.127 101 S CA -0.985 57.117 58.200 -0.164 0.000 0.863 101 S CB 1.257 64.401 63.200 -0.094 0.000 1.121 101 S HN 0.826 nan 8.310 nan 0.000 0.479 102 H N 1.275 120.337 119.070 -0.015 0.000 2.439 102 H HA 0.451 5.007 4.556 -0.000 0.000 0.239 102 H C -0.277 175.012 175.328 -0.065 0.000 1.432 102 H CA -0.988 55.044 56.048 -0.027 0.000 1.373 102 H CB -0.406 29.351 29.762 -0.009 0.000 1.463 102 H HN 0.531 nan 8.280 nan 0.000 0.530 103 I N 1.711 122.297 120.570 0.026 0.000 2.845 103 I HA -0.064 4.106 4.170 -0.000 0.000 0.296 103 I C 0.417 176.460 176.117 -0.122 0.000 1.216 103 I CA 1.066 62.333 61.300 -0.055 0.000 1.438 103 I CB 0.310 38.282 38.000 -0.046 0.000 1.342 103 I HN 0.258 nan 8.210 nan 0.000 0.577 104 T N 5.775 120.146 114.554 -0.305 0.000 2.937 104 T HA 0.473 4.823 4.350 -0.000 0.000 0.297 104 T C -0.522 173.925 174.700 -0.422 0.000 0.991 104 T CA -0.468 61.349 62.100 -0.472 0.000 0.990 104 T CB 1.733 69.996 68.868 -1.008 0.000 0.991 104 T HN 0.220 nan 8.240 nan 0.000 0.440 105 V N 3.547 123.325 119.914 -0.228 0.000 2.540 105 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 105 V C -0.357 175.690 176.094 -0.078 0.000 1.035 105 V CA -0.765 61.458 62.300 -0.127 0.000 0.873 105 V CB 2.026 33.810 31.823 -0.065 0.000 0.992 105 V HN 0.720 nan 8.190 nan 0.000 0.428 106 V N 5.456 125.353 119.914 -0.028 0.000 2.266 106 V HA 0.267 4.387 4.120 -0.000 0.000 0.266 106 V C -0.012 176.095 176.094 0.023 0.000 1.036 106 V CA -0.482 61.827 62.300 0.015 0.000 0.828 106 V CB 1.478 33.343 31.823 0.069 0.000 1.081 106 V HN 0.639 nan 8.190 nan 0.000 0.449 107 V N 4.739 124.661 119.914 0.012 0.000 2.530 107 V HA 0.746 4.866 4.120 -0.000 0.000 0.282 107 V C 0.380 176.485 176.094 0.018 0.000 1.048 107 V CA 0.893 63.202 62.300 0.015 0.000 0.997 107 V CB 1.658 33.487 31.823 0.010 0.000 0.987 107 V HN 0.956 nan 8.190 nan 0.000 0.477 108 S N 3.075 118.787 115.700 0.019 0.000 2.685 108 S HA 0.513 4.983 4.470 -0.000 0.000 0.282 108 S C 0.079 174.688 174.600 0.015 0.000 1.159 108 S CA -0.051 58.160 58.200 0.018 0.000 0.833 108 S CB 1.832 65.045 63.200 0.022 0.000 1.151 108 S HN 0.727 nan 8.310 nan 0.000 0.485 109 D N 1.236 121.643 120.400 0.013 0.000 2.096 109 D HA 0.169 4.809 4.640 -0.000 0.000 0.214 109 D C 1.021 177.328 176.300 0.011 0.000 0.974 109 D CA 0.582 54.589 54.000 0.011 0.000 0.890 109 D CB -0.299 40.506 40.800 0.009 0.000 1.016 109 D HN 0.477 nan 8.370 nan 0.000 0.447 110 R N 0.000 120.506 120.500 0.011 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.106 56.100 0.010 0.000 0.921 110 R CB 0.000 30.306 30.300 0.010 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535