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 1l6l_1_A DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNF LSYFVELGTQ PATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.600 176.600 0.000 0.000 0.000 4 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 4 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 5 P HA 0.263 nan 4.420 nan 0.000 0.281 5 P C -0.227 177.074 177.300 0.001 0.000 1.249 5 P CA -0.523 62.579 63.100 0.004 0.000 0.810 5 P CB 1.403 33.107 31.700 0.008 0.000 1.008 6 C N 2.662 121.963 119.300 0.001 0.000 2.865 6 C HA 0.115 4.575 4.460 0.000 0.000 0.545 6 C C 1.822 176.811 174.990 -0.001 0.000 1.154 6 C CA -0.467 58.548 59.018 -0.004 0.000 1.375 6 C CB -2.137 25.600 27.740 -0.006 0.000 1.627 6 C HN 0.525 nan 8.230 nan 0.000 0.623 7 V N 2.375 122.292 119.914 0.005 0.000 2.720 7 V HA -0.124 3.996 4.120 0.000 0.000 0.256 7 V C 2.175 178.272 176.094 0.004 0.000 1.082 7 V CA 2.212 64.522 62.300 0.016 0.000 1.101 7 V CB -0.299 31.539 31.823 0.025 0.000 0.693 7 V HN 0.815 nan 8.190 nan 0.000 0.479 8 E N 0.467 120.655 120.200 -0.019 0.000 2.204 8 E HA -0.184 4.166 4.350 0.000 0.000 0.195 8 E C 2.291 178.852 176.600 -0.066 0.000 0.990 8 E CA 1.493 57.862 56.400 -0.052 0.000 0.821 8 E CB -0.193 29.472 29.700 -0.058 0.000 0.750 8 E HN 0.861 nan 8.360 nan 0.000 0.477 9 S N 0.979 116.656 115.700 -0.039 0.000 2.387 9 S HA -0.073 4.397 4.470 0.000 0.000 0.226 9 S C 1.997 176.580 174.600 -0.029 0.000 1.026 9 S CA 0.349 58.527 58.200 -0.036 0.000 0.972 9 S CB -0.151 63.038 63.200 -0.017 0.000 0.814 9 S HN 0.182 nan 8.310 nan 0.000 0.477 10 L N 1.952 123.175 121.223 0.001 0.000 2.109 10 L HA 0.085 4.425 4.340 0.000 0.000 0.207 10 L C 2.345 179.228 176.870 0.020 0.000 1.086 10 L CA 1.268 56.138 54.840 0.050 0.000 0.760 10 L CB -1.029 41.085 42.059 0.092 0.000 0.910 10 L HN 0.279 nan 8.230 nan 0.000 0.437 11 V N 0.477 120.351 119.914 -0.066 0.000 2.343 11 V HA -0.234 3.886 4.120 0.000 0.000 0.247 11 V C 2.848 178.572 176.094 -0.617 0.000 1.051 11 V CA 1.755 63.856 62.300 -0.331 0.000 1.036 11 V CB -0.814 30.908 31.823 -0.167 0.000 0.654 11 V HN 0.660 nan 8.190 nan 0.000 0.451 12 S N -0.556 114.960 115.700 -0.306 0.000 2.447 12 S HA -0.237 4.233 4.470 0.000 0.000 0.233 12 S C 1.836 176.364 174.600 -0.121 0.000 1.006 12 S CA 1.246 59.323 58.200 -0.206 0.000 0.957 12 S CB -0.380 62.739 63.200 -0.135 0.000 0.773 12 S HN 0.687 nan 8.310 nan 0.000 0.507 13 Q N 0.737 120.468 119.800 -0.116 0.000 1.993 13 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 13 Q C 2.172 178.197 176.000 0.042 0.000 0.984 13 Q CA 2.022 57.820 55.803 -0.008 0.000 0.837 13 Q CB -0.494 28.275 28.738 0.051 0.000 0.902 13 Q HN 1.014 nan 8.270 nan 0.000 0.423 14 Y N -2.344 118.015 120.300 0.099 0.000 2.509 14 Y HA -0.023 4.528 4.550 0.000 0.000 0.293 14 Y C 1.767 177.735 175.900 0.114 0.000 1.133 14 Y CA 0.087 58.243 58.100 0.093 0.000 1.283 14 Y CB -0.477 38.033 38.460 0.084 0.000 1.001 14 Y HN 0.004 nan 8.280 nan 0.000 0.555 15 F N 1.755 121.507 119.950 -0.330 0.000 2.259 15 F HA -0.078 4.450 4.527 0.000 0.000 0.298 15 F C 2.194 177.938 175.800 -0.094 0.000 1.088 15 F CA 1.432 59.315 58.000 -0.194 0.000 1.358 15 F CB -0.181 38.633 39.000 -0.310 0.000 1.040 15 F HN 0.075 nan 8.300 nan 0.000 0.505 16 Q N -0.839 118.995 119.800 0.055 0.000 2.224 16 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 16 Q C 1.964 177.928 176.000 -0.059 0.000 0.970 16 Q CA 1.817 57.620 55.803 -0.000 0.000 0.865 16 Q CB -0.282 28.470 28.738 0.023 0.000 0.922 16 Q HN 0.321 nan 8.270 nan 0.000 0.445 17 T N 0.364 114.914 114.554 -0.007 0.000 2.833 17 T HA -0.100 4.250 4.350 0.000 0.000 0.269 17 T C 1.967 176.639 174.700 -0.047 0.000 1.054 17 T CA 1.060 63.178 62.100 0.029 0.000 1.135 17 T CB -0.103 68.837 68.868 0.120 0.000 0.869 17 T HN 0.067 nan 8.240 nan 0.000 0.466 18 V N 1.685 121.494 119.914 -0.175 0.000 2.427 18 V HA -0.155 3.965 4.120 0.000 0.000 0.248 18 V C 2.707 178.292 176.094 -0.847 0.000 1.051 18 V CA 1.901 63.934 62.300 -0.445 0.000 1.048 18 V CB -1.068 30.487 31.823 -0.447 0.000 0.666 18 V HN 0.513 nan 8.190 nan 0.000 0.456 19 T N -0.900 113.353 114.554 -0.502 0.000 2.985 19 T HA -0.105 4.245 4.350 0.000 0.000 0.266 19 T C 1.595 176.106 174.700 -0.316 0.000 1.076 19 T CA 1.060 62.928 62.100 -0.388 0.000 1.135 19 T CB -0.253 68.487 68.868 -0.213 0.000 0.890 19 T HN 0.450 nan 8.240 nan 0.000 0.480 20 D N 1.438 121.695 120.400 -0.237 0.000 2.097 20 D HA -0.094 4.546 4.640 0.000 0.000 0.195 20 D C 1.934 178.194 176.300 -0.066 0.000 0.989 20 D CA 1.273 55.209 54.000 -0.106 0.000 0.827 20 D CB -0.413 40.372 40.800 -0.024 0.000 0.966 20 D HN 0.690 nan 8.370 nan 0.000 0.456 21 Y N -0.233 120.049 120.300 -0.030 0.000 2.421 21 Y HA 0.152 4.702 4.550 0.000 0.000 0.292 21 Y C 2.195 178.077 175.900 -0.029 0.000 1.136 21 Y CA 0.934 59.018 58.100 -0.026 0.000 1.255 21 Y CB -0.728 37.716 38.460 -0.027 0.000 0.991 21 Y HN -0.142 nan 8.280 nan 0.000 0.552 22 G N 1.034 109.663 108.800 -0.285 0.000 2.421 22 G HA2 -0.158 3.803 3.960 0.000 0.000 0.217 22 G HA3 -0.158 3.803 3.960 0.000 0.000 0.217 22 G C 1.530 176.392 174.900 -0.064 0.000 1.143 22 G CA 0.515 45.517 45.100 -0.164 0.000 0.784 22 G HN 0.412 nan 8.290 nan 0.000 0.541 23 K N 0.597 120.955 120.400 -0.071 0.000 2.057 23 K HA -0.028 4.292 4.320 0.000 0.000 0.206 23 K C 1.976 178.574 176.600 -0.003 0.000 1.050 23 K CA 1.259 57.525 56.287 -0.035 0.000 0.935 23 K CB -0.060 32.418 32.500 -0.036 0.000 0.715 23 K HN 0.164 nan 8.250 nan 0.000 0.439 24 D N 1.205 121.617 120.400 0.020 0.000 2.178 24 D HA -0.146 4.495 4.640 0.000 0.000 0.202 24 D C 1.932 178.254 176.300 0.036 0.000 0.974 24 D CA 0.769 54.789 54.000 0.034 0.000 0.841 24 D CB 0.015 40.849 40.800 0.056 0.000 0.953 24 D HN 0.136 nan 8.370 nan 0.000 0.478 25 L N 0.107 121.362 121.223 0.053 0.000 2.056 25 L HA -0.178 4.163 4.340 0.000 0.000 0.207 25 L C 2.185 179.067 176.870 0.020 0.000 1.078 25 L CA 0.848 55.717 54.840 0.048 0.000 0.749 25 L CB -0.003 42.102 42.059 0.077 0.000 0.901 25 L HN -0.076 nan 8.230 nan 0.000 0.433 26 M N -0.360 119.245 119.600 0.009 0.000 2.229 26 M HA -0.195 4.285 4.480 0.000 0.000 0.264 26 M C 1.950 178.248 176.300 -0.003 0.000 1.063 26 M CA 1.602 56.900 55.300 -0.003 0.000 1.114 26 M CB -0.446 32.148 32.600 -0.011 0.000 1.387 26 M HN 0.193 nan 8.290 nan 0.000 0.420 27 E N -0.461 119.739 120.200 0.001 0.000 2.152 27 E HA -0.156 4.194 4.350 0.000 0.000 0.192 27 E C 1.710 178.310 176.600 -0.001 0.000 0.983 27 E CA 0.840 57.240 56.400 0.000 0.000 0.818 27 E CB -0.110 29.592 29.700 0.004 0.000 0.758 27 E HN 0.493 nan 8.360 nan 0.000 0.467 28 K N 0.318 120.720 120.400 0.002 0.000 2.439 28 K HA -0.021 4.299 4.320 0.000 0.000 0.197 28 K C 1.659 178.254 176.600 -0.007 0.000 1.041 28 K CA 0.402 56.688 56.287 -0.001 0.000 0.970 28 K CB 0.452 32.955 32.500 0.004 0.000 0.773 28 K HN -0.010 nan 8.250 nan 0.000 0.479 29 V N 0.662 120.570 119.914 -0.009 0.000 2.922 29 V HA -0.058 4.063 4.120 0.000 0.000 0.242 29 V C 1.707 177.787 176.094 -0.023 0.000 1.094 29 V CA 0.908 63.198 62.300 -0.016 0.000 1.106 29 V CB 0.026 31.841 31.823 -0.013 0.000 0.799 29 V HN 0.144 nan 8.190 nan 0.000 0.474 30 K N 1.283 121.672 120.400 -0.019 0.000 2.148 30 K HA -0.132 4.189 4.320 0.000 0.000 0.204 30 K C 2.371 178.956 176.600 -0.026 0.000 1.050 30 K CA 1.714 57.988 56.287 -0.022 0.000 0.942 30 K CB -0.242 32.249 32.500 -0.015 0.000 0.724 30 K HN 0.620 nan 8.250 nan 0.000 0.446 31 S N 1.141 116.829 115.700 -0.019 0.000 2.345 31 S HA -0.055 4.415 4.470 0.000 0.000 0.220 31 S C -1.013 173.569 174.600 -0.030 0.000 1.031 31 S CA 0.685 58.874 58.200 -0.018 0.000 0.996 31 S CB -1.420 61.775 63.200 -0.010 0.000 0.882 31 S HN 0.076 nan 8.310 nan 0.000 0.445 32 P HA -0.014 nan 4.420 nan 0.000 0.218 32 P C 1.237 178.493 177.300 -0.072 0.000 1.149 32 P CA 1.147 64.219 63.100 -0.047 0.000 0.817 32 P CB -0.138 31.537 31.700 -0.042 0.000 0.785 33 E N -0.595 119.561 120.200 -0.074 0.000 2.118 33 E HA -0.137 4.214 4.350 0.000 0.000 0.195 33 E C 1.630 178.137 176.600 -0.155 0.000 0.992 33 E CA 0.982 57.320 56.400 -0.103 0.000 0.804 33 E CB -0.436 29.215 29.700 -0.082 0.000 0.741 33 E HN 0.307 nan 8.360 nan 0.000 0.458 34 L N -0.066 121.082 121.223 -0.124 0.000 2.554 34 L HA 0.023 4.363 4.340 0.000 0.000 0.225 34 L C 2.085 178.902 176.870 -0.088 0.000 1.104 34 L CA 0.215 54.965 54.840 -0.150 0.000 0.866 34 L CB 0.095 42.120 42.059 -0.056 0.000 1.047 34 L HN 0.058 nan 8.230 nan 0.000 0.468 35 Q N 0.324 120.089 119.800 -0.059 0.000 2.385 35 Q HA 0.309 4.649 4.340 0.000 0.000 0.195 35 Q C 0.563 176.536 176.000 -0.045 0.000 0.977 35 Q CA 0.651 56.444 55.803 -0.017 0.000 0.856 35 Q CB 0.498 29.231 28.738 -0.008 0.000 0.986 35 Q HN 0.314 nan 8.270 nan 0.000 0.558 36 A N 0.433 123.209 122.820 -0.073 0.000 3.007 36 A HA 0.395 4.715 4.320 0.000 0.000 0.314 36 A C -0.383 177.136 177.584 -0.109 0.000 1.153 36 A CA -0.363 51.614 52.037 -0.100 0.000 0.780 36 A CB 0.803 19.758 19.000 -0.075 0.000 1.258 36 A HN 0.221 nan 8.150 nan 0.000 0.460 37 E N 0.431 120.549 120.200 -0.136 0.000 2.793 37 E HA 0.143 4.493 4.350 0.000 0.000 0.289 37 E C 1.425 177.946 176.600 -0.131 0.000 1.106 37 E CA 0.962 57.292 56.400 -0.116 0.000 2.106 37 E CB -0.470 29.177 29.700 -0.089 0.000 2.139 37 E HN 0.665 nan 8.360 nan 0.000 1.086 38 A N 1.161 123.898 122.820 -0.140 0.000 1.861 38 A HA 0.095 4.415 4.320 0.000 0.000 0.212 38 A C 1.138 178.599 177.584 -0.204 0.000 1.199 38 A CA 1.156 53.108 52.037 -0.142 0.000 0.613 38 A CB -0.093 18.826 19.000 -0.135 0.000 0.846 38 A HN 0.044 nan 8.150 nan 0.000 0.446 39 K N 0.377 120.583 120.400 -0.324 0.000 3.000 39 K HA 0.299 4.619 4.320 0.000 0.000 0.239 39 K C 0.885 177.311 176.600 -0.291 0.000 1.269 39 K CA 0.328 56.279 56.287 -0.560 0.000 1.220 39 K CB 0.444 32.188 32.500 -1.260 0.000 1.645 39 K HN 0.291 nan 8.250 nan 0.000 0.423 40 S N -0.188 115.374 115.700 -0.230 0.000 2.399 40 S HA -0.154 4.316 4.470 0.000 0.000 0.231 40 S C 0.969 175.452 174.600 -0.196 0.000 1.022 40 S CA 1.150 59.187 58.200 -0.272 0.000 0.983 40 S CB -0.066 62.857 63.200 -0.462 0.000 0.803 40 S HN 0.592 nan 8.310 nan 0.000 0.480 41 Y N 0.009 120.408 120.300 0.165 0.000 2.465 41 Y HA 0.267 4.817 4.550 0.000 0.000 0.311 41 Y C 1.173 177.273 175.900 0.332 0.000 1.204 41 Y CA -0.221 58.004 58.100 0.208 0.000 1.272 41 Y CB -0.306 38.255 38.460 0.167 0.000 1.083 41 Y HN 0.319 nan 8.280 nan 0.000 0.508 42 F N -0.348 119.653 119.950 0.085 0.000 2.243 42 F HA -0.049 4.478 4.527 0.000 0.000 0.287 42 F C 2.387 178.210 175.800 0.039 0.000 1.067 42 F CA 0.546 58.581 58.000 0.058 0.000 1.304 42 F CB 0.179 39.199 39.000 0.033 0.000 1.087 42 F HN 0.030 nan 8.300 nan 0.000 0.513 43 E N 0.990 121.325 120.200 0.225 0.000 2.086 43 E HA -0.187 4.163 4.350 0.000 0.000 0.190 43 E C 2.127 178.780 176.600 0.089 0.000 0.975 43 E CA 0.673 57.144 56.400 0.117 0.000 0.813 43 E CB 0.034 29.779 29.700 0.075 0.000 0.768 43 E HN 0.186 nan 8.360 nan 0.000 0.457 44 K N 0.627 121.085 120.400 0.097 0.000 2.063 44 K HA -0.158 4.162 4.320 0.000 0.000 0.208 44 K C 2.269 178.934 176.600 0.108 0.000 1.048 44 K CA 1.748 58.090 56.287 0.092 0.000 0.928 44 K CB -0.120 32.438 32.500 0.098 0.000 0.713 44 K HN 0.157 nan 8.250 nan 0.000 0.442 45 S N 0.669 116.449 115.700 0.132 0.000 2.382 45 S HA -0.142 4.328 4.470 0.000 0.000 0.228 45 S C 1.731 176.358 174.600 0.044 0.000 1.027 45 S CA 1.119 59.371 58.200 0.087 0.000 0.991 45 S CB -0.221 63.018 63.200 0.065 0.000 0.823 45 S HN 0.322 nan 8.310 nan 0.000 0.469 46 K N 1.212 121.636 120.400 0.041 0.000 2.148 46 K HA 0.020 4.340 4.320 0.000 0.000 0.204 46 K C 1.886 178.500 176.600 0.024 0.000 1.050 46 K CA 1.291 57.592 56.287 0.023 0.000 0.942 46 K CB -0.148 32.366 32.500 0.024 0.000 0.724 46 K HN 0.564 nan 8.250 nan 0.000 0.446 47 E N 0.516 120.736 120.200 0.033 0.000 2.511 47 E HA -0.101 4.249 4.350 0.000 0.000 0.196 47 E C 1.287 177.902 176.600 0.024 0.000 1.066 47 E CA 0.455 56.870 56.400 0.026 0.000 0.871 47 E CB 0.264 29.981 29.700 0.029 0.000 0.863 47 E HN 0.349 nan 8.360 nan 0.000 0.520 48 Q N -0.730 119.086 119.800 0.027 0.000 2.422 48 Q HA 0.160 4.500 4.340 0.000 0.000 0.255 48 Q C 1.953 177.960 176.000 0.012 0.000 0.864 48 Q CA -0.003 55.813 55.803 0.022 0.000 0.968 48 Q CB 0.609 29.366 28.738 0.032 0.000 1.130 48 Q HN 0.214 nan 8.270 nan 0.000 0.556 49 L N 0.065 121.294 121.223 0.010 0.000 2.162 49 L HA -0.014 4.326 4.340 0.000 0.000 0.205 49 L C 2.098 178.968 176.870 0.000 0.000 1.086 49 L CA 1.068 55.909 54.840 0.002 0.000 0.778 49 L CB -0.326 41.731 42.059 -0.003 0.000 0.928 49 L HN 0.180 nan 8.230 nan 0.000 0.446 50 T N 0.772 115.327 114.554 0.002 0.000 2.674 50 T HA -0.066 4.284 4.350 0.000 0.000 0.265 50 T C -0.596 174.103 174.700 -0.002 0.000 1.039 50 T CA 1.397 63.497 62.100 0.000 0.000 1.150 50 T CB -1.151 67.718 68.868 0.002 0.000 0.864 50 T HN 0.275 nan 8.240 nan 0.000 0.427 51 P HA 0.049 nan 4.420 nan 0.000 0.230 51 P C 1.606 178.901 177.300 -0.008 0.000 1.158 51 P CA 0.457 63.554 63.100 -0.006 0.000 0.769 51 P CB -0.134 31.564 31.700 -0.004 0.000 0.807 52 L N -0.160 121.060 121.223 -0.004 0.000 2.056 52 L HA -0.084 4.256 4.340 0.000 0.000 0.207 52 L C 2.082 178.948 176.870 -0.007 0.000 1.078 52 L CA 1.718 56.556 54.840 -0.004 0.000 0.749 52 L CB -0.980 41.079 42.059 -0.001 0.000 0.901 52 L HN -0.093 nan 8.230 nan 0.000 0.433 53 I N 0.077 120.643 120.570 -0.006 0.000 2.406 53 I HA -0.173 3.997 4.170 0.000 0.000 0.249 53 I C 2.071 178.180 176.117 -0.013 0.000 1.122 53 I CA 0.834 62.130 61.300 -0.007 0.000 1.431 53 I CB -0.961 37.036 38.000 -0.005 0.000 1.087 53 I HN 0.144 nan 8.210 nan 0.000 0.424 54 K N 0.995 121.385 120.400 -0.015 0.000 2.504 54 K HA -0.077 4.243 4.320 0.000 0.000 0.195 54 K C 1.787 178.367 176.600 -0.033 0.000 1.036 54 K CA 0.362 56.636 56.287 -0.022 0.000 0.984 54 K CB -0.320 32.169 32.500 -0.018 0.000 0.788 54 K HN 0.175 nan 8.250 nan 0.000 0.488 55 K N 0.388 120.769 120.400 -0.032 0.000 2.362 55 K HA -0.035 4.285 4.320 0.000 0.000 0.200 55 K C 1.641 178.197 176.600 -0.073 0.000 1.046 55 K CA 0.925 57.185 56.287 -0.045 0.000 0.952 55 K CB -0.010 32.471 32.500 -0.032 0.000 0.753 55 K HN 0.139 nan 8.250 nan 0.000 0.466 56 A N 0.617 123.398 122.820 -0.065 0.000 2.070 56 A HA -0.055 4.265 4.320 0.000 0.000 0.220 56 A C 2.163 179.674 177.584 -0.121 0.000 1.159 56 A CA 1.555 53.539 52.037 -0.089 0.000 0.656 56 A CB -0.805 18.166 19.000 -0.047 0.000 0.800 56 A HN 0.519 nan 8.150 nan 0.000 0.453 57 G N -1.555 107.189 108.800 -0.093 0.000 2.408 57 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 57 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 57 G C 1.451 176.274 174.900 -0.128 0.000 1.150 57 G CA 1.577 46.622 45.100 -0.093 0.000 0.776 57 G HN 0.489 nan 8.290 nan 0.000 0.542 58 T N -1.221 113.249 114.554 -0.141 0.000 3.105 58 T HA 0.288 4.638 4.350 0.000 0.000 0.253 58 T C 1.351 175.891 174.700 -0.266 0.000 1.047 58 T CA 0.699 62.702 62.100 -0.162 0.000 0.944 58 T CB 0.215 69.019 68.868 -0.107 0.000 1.016 58 T HN 0.483 nan 8.240 nan 0.000 0.544 59 E N -0.553 119.431 120.200 -0.361 0.000 2.941 59 E HA 0.181 4.532 4.350 0.000 0.000 0.180 59 E C 1.507 177.432 176.600 -1.125 0.000 1.130 59 E CA -0.282 55.732 56.400 -0.644 0.000 1.243 59 E CB 0.069 29.570 29.700 -0.331 0.000 1.582 59 E HN 0.138 nan 8.360 nan 0.000 0.499 60 L N 1.682 122.569 121.223 -0.561 0.000 2.017 60 L HA -0.093 4.247 4.340 0.000 0.000 0.208 60 L C 2.604 179.319 176.870 -0.259 0.000 1.073 60 L CA 1.219 55.866 54.840 -0.321 0.000 0.745 60 L CB -1.031 40.993 42.059 -0.058 0.000 0.894 60 L HN 0.205 nan 8.230 nan 0.000 0.432 61 V N 0.413 120.196 119.914 -0.219 0.000 2.407 61 V HA -0.258 3.863 4.120 0.000 0.000 0.248 61 V C 2.228 178.221 176.094 -0.169 0.000 1.055 61 V CA 1.541 63.759 62.300 -0.137 0.000 1.049 61 V CB -0.780 30.981 31.823 -0.103 0.000 0.662 61 V HN 0.449 nan 8.190 nan 0.000 0.455 62 N N 0.112 118.638 118.700 -0.290 0.000 2.244 62 N HA -0.066 4.674 4.740 0.000 0.000 0.183 62 N C 1.661 177.090 175.510 -0.135 0.000 1.016 62 N CA 1.424 54.335 53.050 -0.232 0.000 0.866 62 N CB -0.426 37.880 38.487 -0.301 0.000 0.980 62 N HN 0.568 nan 8.380 nan 0.000 0.430 63 F N -0.060 119.739 119.950 -0.252 0.000 2.163 63 F HA -0.032 4.495 4.527 0.000 0.000 0.297 63 F C 1.688 176.917 175.800 -0.953 0.000 1.094 63 F CA -0.031 57.629 58.000 -0.567 0.000 1.290 63 F CB -0.133 38.598 39.000 -0.450 0.000 1.017 63 F HN -0.030 nan 8.300 nan 0.000 0.483 64 L N -0.139 120.935 121.223 -0.248 0.000 2.083 64 L HA -0.220 4.121 4.340 0.000 0.000 0.209 64 L C 2.608 179.475 176.870 -0.005 0.000 1.083 64 L CA 1.530 56.356 54.840 -0.023 0.000 0.752 64 L CB -1.155 40.965 42.059 0.102 0.000 0.899 64 L HN 0.051 nan 8.230 nan 0.000 0.433 65 S N -1.881 113.802 115.700 -0.029 0.000 2.402 65 S HA -0.225 4.245 4.470 0.000 0.000 0.229 65 S C 2.103 176.734 174.600 0.050 0.000 1.021 65 S CA 0.707 58.918 58.200 0.018 0.000 0.974 65 S CB -0.348 62.858 63.200 0.010 0.000 0.800 65 S HN 0.518 nan 8.310 nan 0.000 0.484 66 Y N 1.157 121.380 120.300 -0.129 0.000 2.314 66 Y HA 0.092 4.642 4.550 0.000 0.000 0.293 66 Y C 1.528 177.445 175.900 0.029 0.000 1.129 66 Y CA 1.199 59.247 58.100 -0.085 0.000 1.201 66 Y CB -0.664 37.715 38.460 -0.135 0.000 0.999 66 Y HN 0.390 nan 8.280 nan 0.000 0.541 67 F N -1.252 118.682 119.950 -0.026 0.000 2.269 67 F HA -0.217 4.310 4.527 0.000 0.000 0.301 67 F C 2.152 177.874 175.800 -0.129 0.000 1.082 67 F CA 0.646 58.572 58.000 -0.123 0.000 1.360 67 F CB -0.236 38.766 39.000 0.003 0.000 1.041 67 F HN -0.097 nan 8.300 nan 0.000 0.512 68 V N -0.015 119.955 119.914 0.093 0.000 2.515 68 V HA -0.234 3.886 4.120 0.000 0.000 0.250 68 V C 1.774 177.858 176.094 -0.016 0.000 1.058 68 V CA 1.678 64.002 62.300 0.040 0.000 1.064 68 V CB -0.555 31.293 31.823 0.041 0.000 0.675 68 V HN 0.342 nan 8.190 nan 0.000 0.461 69 E N -0.256 119.902 120.200 -0.070 0.000 2.347 69 E HA -0.112 4.238 4.350 0.000 0.000 0.196 69 E C 1.845 178.372 176.600 -0.122 0.000 1.008 69 E CA 0.596 56.943 56.400 -0.089 0.000 0.852 69 E CB 0.021 29.668 29.700 -0.088 0.000 0.783 69 E HN 0.402 nan 8.360 nan 0.000 0.505 70 L N -0.644 120.483 121.223 -0.161 0.000 2.115 70 L HA 0.089 4.429 4.340 0.000 0.000 0.200 70 L C 2.238 179.068 176.870 -0.066 0.000 1.094 70 L CA 1.709 56.471 54.840 -0.130 0.000 0.769 70 L CB -0.741 41.225 42.059 -0.156 0.000 0.931 70 L HN 0.077 nan 8.230 nan 0.000 0.455 71 G N -2.395 106.375 108.800 -0.051 0.000 3.284 71 G HA2 0.151 4.112 3.960 0.000 0.000 0.236 71 G HA3 0.151 4.112 3.960 0.000 0.000 0.236 71 G C 0.106 174.993 174.900 -0.022 0.000 1.158 71 G CA 0.324 45.403 45.100 -0.036 0.000 0.774 71 G HN 0.299 nan 8.290 nan 0.000 0.545 72 T N -0.517 114.026 114.554 -0.017 0.000 3.954 72 T HA 0.350 4.700 4.350 0.000 0.000 0.226 72 T C 0.259 174.955 174.700 -0.007 0.000 1.049 72 T CA -0.422 61.674 62.100 -0.007 0.000 1.481 72 T CB 0.693 69.564 68.868 0.005 0.000 0.853 72 T HN 0.345 nan 8.240 nan 0.000 0.632 73 Q N 0.527 120.321 119.800 -0.011 0.000 2.237 73 Q HA 0.211 4.551 4.340 0.000 0.000 0.164 73 Q C -1.970 174.026 176.000 -0.006 0.000 0.658 73 Q CA -0.251 55.547 55.803 -0.008 0.000 0.895 73 Q CB -0.328 28.404 28.738 -0.011 0.000 1.175 73 Q HN 0.331 nan 8.270 nan 0.000 0.355 74 P HA 0.360 nan 4.420 nan 0.000 0.267 74 P C -1.140 176.157 177.300 -0.005 0.000 1.200 74 P CA 0.335 63.432 63.100 -0.006 0.000 0.772 74 P CB 1.304 32.999 31.700 -0.009 0.000 0.855 75 A N 0.425 123.243 122.820 -0.003 0.000 3.201 75 A HA 0.653 4.973 4.320 0.000 0.000 0.303 75 A C 0.619 178.202 177.584 -0.002 0.000 1.173 75 A CA 0.265 52.301 52.037 -0.002 0.000 0.621 75 A CB 0.428 19.427 19.000 -0.002 0.000 1.468 75 A HN 0.499 nan 8.150 nan 0.000 0.632 76 T N -1.722 112.832 114.554 -0.001 0.000 8.089 76 T HA -0.222 4.128 4.350 0.000 0.000 0.315 76 T C 0.094 174.793 174.700 -0.001 0.000 2.025 76 T CA 3.467 65.567 62.100 -0.001 0.000 3.021 76 T CB -1.267 67.602 68.868 0.000 0.000 2.356 76 T HN 2.200 nan 8.240 nan 0.000 1.220 77 Q N 0.000 119.799 119.800 -0.002 0.000 0.000 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 77 Q CA 0.000 55.802 55.803 -0.002 0.000 0.000 77 Q CB 0.000 28.737 28.738 -0.001 0.000 0.000 77 Q HN 0.000 nan 8.270 nan 0.000 0.000