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_U DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAEAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.582 177.584 -0.003 0.000 0.000 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 3 K N 0.332 120.730 120.400 -0.003 0.000 2.118 3 K HA 0.501 4.821 4.320 -0.000 0.000 0.204 3 K C 0.472 177.070 176.600 -0.003 0.000 1.049 3 K CA 1.229 57.514 56.287 -0.003 0.000 1.016 3 K CB -0.009 32.489 32.500 -0.003 0.000 1.204 3 K HN 0.464 nan 8.250 nan 0.000 0.456 4 E N 0.514 120.711 120.200 -0.004 0.000 2.665 4 E HA 0.162 4.512 4.350 -0.000 0.000 0.396 4 E C -2.675 173.922 176.600 -0.006 0.000 1.050 4 E CA -0.696 55.702 56.400 -0.005 0.000 0.731 4 E CB 0.746 30.443 29.700 -0.004 0.000 1.568 4 E HN 0.340 nan 8.360 nan 0.000 0.385 5 P HA 0.330 nan 4.420 nan 0.000 0.292 5 P C -0.509 176.783 177.300 -0.013 0.000 1.579 5 P CA -0.468 62.626 63.100 -0.010 0.000 1.267 5 P CB 0.777 32.471 31.700 -0.009 0.000 1.089 6 C N 1.834 121.125 119.300 -0.015 0.000 2.563 6 C HA -0.043 4.417 4.460 -0.000 0.000 0.411 6 C C 2.255 177.228 174.990 -0.028 0.000 1.386 6 C CA 0.282 59.289 59.018 -0.019 0.000 1.703 6 C CB -0.264 27.464 27.740 -0.020 0.000 2.596 6 C HN 0.609 nan 8.230 nan 0.000 0.605 7 V N 4.609 124.506 119.914 -0.029 0.000 2.759 7 V HA -0.084 4.036 4.120 -0.000 0.000 0.256 7 V C 2.068 178.119 176.094 -0.070 0.000 1.080 7 V CA 2.287 64.564 62.300 -0.039 0.000 1.101 7 V CB -0.507 31.298 31.823 -0.030 0.000 0.698 7 V HN 0.991 nan 8.190 nan 0.000 0.477 8 E N 0.371 120.532 120.200 -0.065 0.000 2.338 8 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 8 E C 2.231 178.769 176.600 -0.104 0.000 1.007 8 E CA 1.205 57.552 56.400 -0.087 0.000 0.849 8 E CB -0.093 29.579 29.700 -0.046 0.000 0.774 8 E HN 0.855 nan 8.360 nan 0.000 0.506 9 S N 0.496 116.149 115.700 -0.080 0.000 2.388 9 S HA -0.020 4.450 4.470 -0.000 0.000 0.223 9 S C 2.017 176.557 174.600 -0.100 0.000 1.034 9 S CA 0.287 58.444 58.200 -0.072 0.000 0.963 9 S CB -0.266 62.909 63.200 -0.042 0.000 0.827 9 S HN 0.162 nan 8.310 nan 0.000 0.481 10 L N 2.054 123.218 121.223 -0.097 0.000 2.109 10 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 10 L C 2.848 179.584 176.870 -0.223 0.000 1.086 10 L CA 1.137 55.927 54.840 -0.084 0.000 0.760 10 L CB -0.778 41.271 42.059 -0.016 0.000 0.910 10 L HN 0.421 nan 8.230 nan 0.000 0.437 11 V N -3.187 116.499 119.914 -0.381 0.000 2.548 11 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 11 V C 2.526 177.886 176.094 -1.223 0.000 1.055 11 V CA 1.665 63.387 62.300 -0.964 0.000 1.065 11 V CB -0.770 30.614 31.823 -0.731 0.000 0.681 11 V HN 0.505 nan 8.190 nan 0.000 0.462 12 S N -0.350 115.020 115.700 -0.550 0.000 2.453 12 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 12 S C 1.923 176.417 174.600 -0.177 0.000 1.005 12 S CA 1.193 59.245 58.200 -0.247 0.000 0.949 12 S CB -0.467 62.681 63.200 -0.087 0.000 0.774 12 S HN 0.729 nan 8.310 nan 0.000 0.510 13 Q N 0.742 120.411 119.800 -0.219 0.000 2.020 13 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 13 Q C 2.137 178.137 176.000 -0.000 0.000 0.982 13 Q CA 2.003 57.763 55.803 -0.072 0.000 0.838 13 Q CB -0.476 28.249 28.738 -0.022 0.000 0.899 13 Q HN 1.018 nan 8.270 nan 0.000 0.423 14 Y N -2.703 117.609 120.300 0.019 0.000 2.516 14 Y HA 0.078 4.628 4.550 0.000 0.000 0.291 14 Y C 1.712 177.724 175.900 0.187 0.000 1.131 14 Y CA 0.080 58.215 58.100 0.058 0.000 1.281 14 Y CB -0.601 37.864 38.460 0.008 0.000 1.013 14 Y HN 0.003 nan 8.280 nan 0.000 0.554 15 F N 1.401 121.218 119.950 -0.221 0.000 2.186 15 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 15 F C 2.288 178.085 175.800 -0.005 0.000 1.090 15 F CA 0.978 58.920 58.000 -0.096 0.000 1.307 15 F CB 0.019 38.897 39.000 -0.202 0.000 1.019 15 F HN 0.202 nan 8.300 nan 0.000 0.489 16 Q N -0.645 119.260 119.800 0.174 0.000 2.167 16 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 16 Q C 1.887 177.956 176.000 0.114 0.000 0.970 16 Q CA 1.746 57.612 55.803 0.104 0.000 0.855 16 Q CB -0.221 28.558 28.738 0.070 0.000 0.911 16 Q HN 0.301 nan 8.270 nan 0.000 0.438 17 T N 0.282 114.926 114.554 0.149 0.000 2.904 17 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 17 T C 1.975 176.778 174.700 0.172 0.000 1.059 17 T CA 0.904 63.093 62.100 0.148 0.000 1.137 17 T CB -0.017 68.943 68.868 0.154 0.000 0.879 17 T HN 0.051 nan 8.240 nan 0.000 0.467 18 V N 1.761 121.794 119.914 0.198 0.000 2.548 18 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 18 V C 2.718 178.918 176.094 0.176 0.000 1.055 18 V CA 1.711 64.128 62.300 0.195 0.000 1.065 18 V CB -1.073 30.864 31.823 0.190 0.000 0.681 18 V HN 0.512 nan 8.190 nan 0.000 0.462 19 T N -0.403 114.216 114.554 0.108 0.000 2.821 19 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 19 T C 1.618 176.362 174.700 0.074 0.000 1.046 19 T CA 1.481 63.618 62.100 0.060 0.000 1.139 19 T CB -0.305 68.581 68.868 0.028 0.000 0.871 19 T HN 0.470 nan 8.240 nan 0.000 0.454 20 D N 0.217 120.676 120.400 0.098 0.000 2.178 20 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 20 D C 1.706 178.074 176.300 0.113 0.000 0.974 20 D CA 0.755 54.808 54.000 0.088 0.000 0.841 20 D CB -0.300 40.554 40.800 0.090 0.000 0.953 20 D HN 0.400 nan 8.370 nan 0.000 0.478 21 Y N 1.800 122.117 120.300 0.028 0.000 2.224 21 Y HA -0.100 4.449 4.550 -0.000 0.000 0.289 21 Y C 2.307 178.215 175.900 0.014 0.000 1.146 21 Y CA 1.825 59.940 58.100 0.024 0.000 1.182 21 Y CB -0.504 37.975 38.460 0.033 0.000 0.983 21 Y HN -0.063 nan 8.280 nan 0.000 0.524 22 G N -0.097 108.682 108.800 -0.036 0.000 2.421 22 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 22 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 22 G C 1.664 176.496 174.900 -0.113 0.000 1.143 22 G CA 0.697 45.722 45.100 -0.125 0.000 0.784 22 G HN 0.387 nan 8.290 nan 0.000 0.541 23 K N 0.533 120.900 120.400 -0.055 0.000 2.057 23 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 23 K C 2.064 178.628 176.600 -0.059 0.000 1.050 23 K CA 1.280 57.543 56.287 -0.041 0.000 0.935 23 K CB -0.093 32.402 32.500 -0.009 0.000 0.715 23 K HN 0.146 nan 8.250 nan 0.000 0.439 24 D N 1.197 121.554 120.400 -0.072 0.000 2.117 24 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 24 D C 2.009 178.240 176.300 -0.114 0.000 0.987 24 D CA 1.082 55.038 54.000 -0.073 0.000 0.829 24 D CB -0.127 40.642 40.800 -0.050 0.000 0.961 24 D HN 0.157 nan 8.370 nan 0.000 0.460 25 L N -0.161 120.942 121.223 -0.200 0.000 2.056 25 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 25 L C 2.406 179.208 176.870 -0.112 0.000 1.078 25 L CA 0.748 55.472 54.840 -0.193 0.000 0.749 25 L CB -0.301 41.585 42.059 -0.289 0.000 0.901 25 L HN -0.017 nan 8.230 nan 0.000 0.433 26 M N -0.401 119.141 119.600 -0.096 0.000 2.229 26 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 26 M C 2.043 178.317 176.300 -0.043 0.000 1.063 26 M CA 1.561 56.825 55.300 -0.060 0.000 1.114 26 M CB -0.512 32.059 32.600 -0.050 0.000 1.387 26 M HN 0.135 nan 8.290 nan 0.000 0.420 27 E N -0.358 119.816 120.200 -0.043 0.000 2.150 27 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 27 E C 1.775 178.359 176.600 -0.026 0.000 0.985 27 E CA 0.913 57.296 56.400 -0.029 0.000 0.814 27 E CB -0.109 29.577 29.700 -0.024 0.000 0.752 27 E HN 0.507 nan 8.360 nan 0.000 0.466 28 K N 0.263 120.641 120.400 -0.036 0.000 2.365 28 K HA -0.021 4.299 4.320 -0.000 0.000 0.199 28 K C 1.777 178.361 176.600 -0.026 0.000 1.045 28 K CA 0.483 56.752 56.287 -0.030 0.000 0.962 28 K CB 0.408 32.885 32.500 -0.037 0.000 0.759 28 K HN -0.013 nan 8.250 nan 0.000 0.469 29 V N 1.065 120.961 119.914 -0.029 0.000 2.992 29 V HA -0.068 4.052 4.120 -0.000 0.000 0.250 29 V C 1.642 177.727 176.094 -0.015 0.000 1.090 29 V CA 1.145 63.431 62.300 -0.023 0.000 1.101 29 V CB -0.083 31.724 31.823 -0.028 0.000 0.743 29 V HN 0.185 nan 8.190 nan 0.000 0.468 30 K N 1.036 121.428 120.400 -0.014 0.000 2.228 30 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 30 K C 2.362 178.960 176.600 -0.002 0.000 1.051 30 K CA 1.342 57.625 56.287 -0.007 0.000 0.960 30 K CB -0.132 32.363 32.500 -0.008 0.000 0.743 30 K HN 0.608 nan 8.250 nan 0.000 0.458 31 S N 1.560 117.257 115.700 -0.005 0.000 2.368 31 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 31 S C -0.715 173.885 174.600 -0.000 0.000 1.029 31 S CA 0.601 58.800 58.200 -0.002 0.000 0.988 31 S CB -1.278 61.919 63.200 -0.005 0.000 0.838 31 S HN 0.124 nan 8.310 nan 0.000 0.462 32 P HA 0.020 nan 4.420 nan 0.000 0.225 32 P C 1.004 178.305 177.300 0.001 0.000 1.156 32 P CA 0.905 64.003 63.100 -0.004 0.000 0.787 32 P CB -0.069 31.626 31.700 -0.008 0.000 0.802 33 E N -0.041 120.163 120.200 0.008 0.000 2.110 33 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 33 E C 2.107 178.728 176.600 0.035 0.000 0.988 33 E CA 1.006 57.417 56.400 0.018 0.000 0.804 33 E CB -0.309 29.401 29.700 0.018 0.000 0.745 33 E HN 0.314 nan 8.360 nan 0.000 0.458 34 L N 0.064 121.310 121.223 0.037 0.000 2.269 34 L HA 0.022 4.362 4.340 -0.000 0.000 0.200 34 L C 0.846 177.749 176.870 0.055 0.000 1.069 34 L CA 0.276 55.157 54.840 0.068 0.000 0.804 34 L CB 0.087 42.180 42.059 0.055 0.000 0.987 34 L HN -0.068 nan 8.230 nan 0.000 0.468 35 Q N 0.950 120.763 119.800 0.021 0.000 2.423 35 Q HA 0.541 4.881 4.340 -0.000 0.000 0.235 35 Q C -0.358 175.626 176.000 -0.026 0.000 1.100 35 Q CA -0.155 55.648 55.803 -0.001 0.000 0.908 35 Q CB 1.057 29.794 28.738 -0.001 0.000 1.312 35 Q HN 0.368 nan 8.270 nan 0.000 0.497 36 A N 1.457 124.240 122.820 -0.063 0.000 3.251 36 A HA 0.199 4.519 4.320 -0.000 0.000 0.303 36 A C 0.318 177.814 177.584 -0.146 0.000 1.144 36 A CA -0.549 51.439 52.037 -0.082 0.000 0.606 36 A CB 0.484 19.447 19.000 -0.062 0.000 1.494 36 A HN 0.509 nan 8.150 nan 0.000 0.653 37 E N -0.102 120.015 120.200 -0.138 0.000 2.265 37 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 37 E C 1.808 178.184 176.600 -0.372 0.000 0.996 37 E CA 1.431 57.730 56.400 -0.168 0.000 0.832 37 E CB -0.207 29.449 29.700 -0.074 0.000 0.756 37 E HN 0.682 nan 8.360 nan 0.000 0.491 38 A N 1.276 123.803 122.820 -0.488 0.000 1.972 38 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 38 A C 2.039 178.521 177.584 -1.837 0.000 1.169 38 A CA 1.313 52.685 52.037 -1.107 0.000 0.635 38 A CB -0.308 18.278 19.000 -0.690 0.000 0.810 38 A HN 0.151 nan 8.150 nan 0.000 0.446 39 K N 0.556 120.410 120.400 -0.909 0.000 2.504 39 K HA -0.071 4.249 4.320 -0.000 0.000 0.195 39 K C 2.168 178.513 176.600 -0.425 0.000 1.036 39 K CA 1.009 56.981 56.287 -0.525 0.000 0.984 39 K CB -0.100 32.318 32.500 -0.136 0.000 0.788 39 K HN 0.717 nan 8.250 nan 0.000 0.488 40 S N 0.907 116.294 115.700 -0.522 0.000 2.356 40 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 40 S C 2.053 176.560 174.600 -0.154 0.000 1.032 40 S CA 1.060 59.108 58.200 -0.253 0.000 1.005 40 S CB -0.653 62.456 63.200 -0.151 0.000 0.867 40 S HN 0.519 nan 8.310 nan 0.000 0.449 41 Y N -1.035 119.192 120.300 -0.121 0.000 2.523 41 Y HA 0.475 5.025 4.550 -0.000 0.000 0.279 41 Y C 1.817 177.799 175.900 0.138 0.000 1.139 41 Y CA -0.894 57.194 58.100 -0.021 0.000 1.296 41 Y CB -0.920 37.516 38.460 -0.040 0.000 1.045 41 Y HN 0.200 nan 8.280 nan 0.000 0.538 42 F N 1.523 121.399 119.950 -0.123 0.000 2.259 42 F HA -0.097 4.430 4.527 0.000 0.000 0.298 42 F C 1.963 177.755 175.800 -0.013 0.000 1.088 42 F CA 0.871 58.844 58.000 -0.045 0.000 1.358 42 F CB 0.119 39.044 39.000 -0.125 0.000 1.040 42 F HN 0.186 nan 8.300 nan 0.000 0.505 43 E N 0.462 120.760 120.200 0.163 0.000 2.112 43 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 43 E C 0.831 177.483 176.600 0.087 0.000 0.979 43 E CA 0.664 57.120 56.400 0.093 0.000 0.814 43 E CB -0.092 29.637 29.700 0.049 0.000 0.762 43 E HN 0.292 nan 8.360 nan 0.000 0.460 44 K N 1.179 121.642 120.400 0.104 0.000 3.226 44 K HA 0.089 4.409 4.320 -0.000 0.000 0.268 44 K C 0.370 177.036 176.600 0.111 0.000 1.217 44 K CA 0.144 56.488 56.287 0.094 0.000 1.242 44 K CB 0.241 32.795 32.500 0.091 0.000 1.389 44 K HN 0.036 nan 8.250 nan 0.000 0.406 45 S N -1.623 114.140 115.700 0.106 0.000 2.760 45 S HA 0.116 4.586 4.470 -0.000 0.000 0.263 45 S C 0.861 175.496 174.600 0.059 0.000 1.007 45 S CA -0.606 57.652 58.200 0.096 0.000 1.358 45 S CB 0.291 63.579 63.200 0.146 0.000 1.228 45 S HN 0.285 nan 8.310 nan 0.000 0.684 46 K N 1.062 121.491 120.400 0.049 0.000 2.562 46 K HA 0.315 4.635 4.320 -0.000 0.000 0.218 46 K C 0.801 177.416 176.600 0.025 0.000 1.374 46 K CA 0.167 56.471 56.287 0.029 0.000 0.996 46 K CB 0.461 32.973 32.500 0.020 0.000 1.127 46 K HN 0.253 nan 8.250 nan 0.000 0.603 47 E N 0.713 120.932 120.200 0.031 0.000 2.478 47 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 47 E C 1.444 178.057 176.600 0.021 0.000 1.046 47 E CA 0.667 57.082 56.400 0.025 0.000 0.870 47 E CB 0.317 30.033 29.700 0.028 0.000 0.818 47 E HN 0.297 nan 8.360 nan 0.000 0.527 48 Q N 0.153 119.966 119.800 0.022 0.000 2.378 48 Q HA 0.009 4.349 4.340 -0.000 0.000 0.216 48 Q C 1.883 177.891 176.000 0.014 0.000 0.892 48 Q CA -0.084 55.729 55.803 0.017 0.000 0.931 48 Q CB 0.373 29.122 28.738 0.019 0.000 1.086 48 Q HN 0.189 nan 8.270 nan 0.000 0.528 49 L N 0.317 121.549 121.223 0.014 0.000 2.072 49 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 49 L C 1.931 178.806 176.870 0.009 0.000 1.079 49 L CA 1.973 56.819 54.840 0.011 0.000 0.752 49 L CB -0.555 41.509 42.059 0.009 0.000 0.906 49 L HN 0.102 nan 8.230 nan 0.000 0.436 50 T N 1.207 115.767 114.554 0.010 0.000 2.701 50 T HA -0.018 4.331 4.350 -0.000 0.000 0.263 50 T C -0.819 173.886 174.700 0.010 0.000 1.040 50 T CA 1.555 63.661 62.100 0.009 0.000 1.147 50 T CB -1.251 67.622 68.868 0.009 0.000 0.865 50 T HN 0.383 nan 8.240 nan 0.000 0.426 51 P HA 0.104 nan 4.420 nan 0.000 0.242 51 P C 1.432 178.738 177.300 0.010 0.000 1.197 51 P CA 0.373 63.480 63.100 0.011 0.000 0.765 51 P CB -0.102 31.604 31.700 0.010 0.000 0.936 52 L N 0.164 121.393 121.223 0.009 0.000 2.046 52 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 52 L C 2.327 179.203 176.870 0.010 0.000 1.077 52 L CA 1.800 56.645 54.840 0.009 0.000 0.747 52 L CB -0.922 41.142 42.059 0.008 0.000 0.896 52 L HN -0.150 nan 8.230 nan 0.000 0.432 53 I N -1.293 119.283 120.570 0.011 0.000 2.584 53 I HA -0.145 4.025 4.170 -0.000 0.000 0.255 53 I C 1.772 177.898 176.117 0.016 0.000 1.145 53 I CA 0.456 61.763 61.300 0.013 0.000 1.462 53 I CB -0.246 37.761 38.000 0.012 0.000 1.102 53 I HN 0.073 nan 8.210 nan 0.000 0.433 54 K N 1.089 121.498 120.400 0.015 0.000 2.504 54 K HA -0.078 4.242 4.320 -0.000 0.000 0.195 54 K C 1.797 178.407 176.600 0.017 0.000 1.036 54 K CA 0.525 56.822 56.287 0.016 0.000 0.984 54 K CB -0.230 32.279 32.500 0.014 0.000 0.788 54 K HN 0.148 nan 8.250 nan 0.000 0.488 55 K N 0.413 120.822 120.400 0.015 0.000 2.148 55 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 55 K C 1.740 178.351 176.600 0.019 0.000 1.050 55 K CA 1.131 57.426 56.287 0.013 0.000 0.942 55 K CB -0.030 32.474 32.500 0.007 0.000 0.724 55 K HN 0.143 nan 8.250 nan 0.000 0.446 56 A N 0.608 123.444 122.820 0.027 0.000 2.067 56 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 56 A C 2.170 179.784 177.584 0.050 0.000 1.158 56 A CA 1.484 53.546 52.037 0.042 0.000 0.661 56 A CB -0.810 18.217 19.000 0.045 0.000 0.801 56 A HN 0.528 nan 8.150 nan 0.000 0.452 57 G N -1.260 107.563 108.800 0.038 0.000 2.418 57 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 57 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 57 G C 1.590 176.517 174.900 0.044 0.000 1.158 57 G CA 1.688 46.812 45.100 0.039 0.000 0.771 57 G HN 0.487 nan 8.290 nan 0.000 0.545 58 T N -1.106 113.469 114.554 0.036 0.000 3.044 58 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 58 T C 1.715 176.439 174.700 0.039 0.000 1.081 58 T CA 1.134 63.254 62.100 0.034 0.000 1.040 58 T CB 0.108 68.988 68.868 0.020 0.000 0.962 58 T HN 0.490 nan 8.240 nan 0.000 0.506 59 E N 0.107 120.332 120.200 0.043 0.000 2.068 59 E HA 0.134 4.484 4.350 -0.000 0.000 0.201 59 E C 1.973 178.642 176.600 0.116 0.000 0.947 59 E CA 0.037 56.460 56.400 0.038 0.000 0.909 59 E CB -0.195 29.508 29.700 0.006 0.000 1.015 59 E HN 0.368 nan 8.360 nan 0.000 0.484 60 L N 1.210 122.514 121.223 0.134 0.000 2.083 60 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 60 L C 2.608 179.614 176.870 0.226 0.000 1.083 60 L CA 0.666 55.642 54.840 0.227 0.000 0.752 60 L CB -0.284 41.874 42.059 0.165 0.000 0.899 60 L HN 0.156 nan 8.230 nan 0.000 0.433 61 V N 0.041 120.043 119.914 0.147 0.000 2.358 61 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 61 V C 2.028 178.205 176.094 0.137 0.000 1.047 61 V CA 1.876 64.248 62.300 0.121 0.000 1.035 61 V CB -0.674 31.197 31.823 0.080 0.000 0.658 61 V HN 0.484 nan 8.190 nan 0.000 0.452 62 N N -0.502 118.283 118.700 0.143 0.000 2.396 62 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 62 N C 1.530 177.170 175.510 0.217 0.000 1.028 62 N CA 0.999 54.133 53.050 0.140 0.000 0.893 62 N CB -0.399 38.149 38.487 0.102 0.000 0.967 62 N HN 0.587 nan 8.380 nan 0.000 0.440 63 F N 0.356 120.350 119.950 0.073 0.000 2.234 63 F HA -0.015 4.512 4.527 -0.000 0.000 0.296 63 F C 1.466 177.380 175.800 0.189 0.000 1.089 63 F CA 0.294 58.343 58.000 0.081 0.000 1.343 63 F CB 0.221 39.288 39.000 0.111 0.000 1.040 63 F HN -0.079 nan 8.300 nan 0.000 0.498 64 L N -0.117 121.247 121.223 0.235 0.000 2.275 64 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 64 L C 2.620 179.585 176.870 0.158 0.000 1.119 64 L CA 1.375 56.367 54.840 0.254 0.000 0.790 64 L CB -1.087 41.077 42.059 0.174 0.000 0.919 64 L HN 0.136 nan 8.230 nan 0.000 0.443 65 S N -1.647 114.120 115.700 0.112 0.000 2.399 65 S HA -0.256 4.214 4.470 -0.000 0.000 0.231 65 S C 2.113 176.735 174.600 0.037 0.000 1.022 65 S CA 0.897 59.141 58.200 0.074 0.000 0.983 65 S CB -0.328 62.921 63.200 0.081 0.000 0.803 65 S HN 0.537 nan 8.310 nan 0.000 0.480 66 Y N 0.919 121.118 120.300 -0.168 0.000 2.242 66 Y HA 0.017 4.567 4.550 -0.000 0.000 0.291 66 Y C 1.534 177.227 175.900 -0.345 0.000 1.137 66 Y CA 1.531 59.451 58.100 -0.300 0.000 1.181 66 Y CB -0.539 37.639 38.460 -0.471 0.000 0.989 66 Y HN 0.379 nan 8.280 nan 0.000 0.527 67 F N -1.648 118.210 119.950 -0.153 0.000 2.259 67 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 67 F C 2.246 177.947 175.800 -0.164 0.000 1.088 67 F CA 0.945 58.824 58.000 -0.203 0.000 1.358 67 F CB -0.505 38.387 39.000 -0.181 0.000 1.040 67 F HN -0.152 nan 8.300 nan 0.000 0.505 68 V N 0.048 119.989 119.914 0.046 0.000 2.307 68 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 68 V C 2.046 178.112 176.094 -0.047 0.000 1.045 68 V CA 1.895 64.201 62.300 0.009 0.000 1.024 68 V CB -0.563 31.271 31.823 0.019 0.000 0.651 68 V HN 0.290 nan 8.190 nan 0.000 0.449 69 E N -0.113 120.032 120.200 -0.091 0.000 2.204 69 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 69 E C 2.047 178.543 176.600 -0.173 0.000 0.990 69 E CA 0.979 57.308 56.400 -0.119 0.000 0.821 69 E CB -0.169 29.457 29.700 -0.122 0.000 0.750 69 E HN 0.407 nan 8.360 nan 0.000 0.477 70 L N -0.227 120.845 121.223 -0.252 0.000 2.275 70 L HA -0.008 4.332 4.340 -0.000 0.000 0.215 70 L C 1.768 178.568 176.870 -0.116 0.000 1.119 70 L CA 1.704 56.394 54.840 -0.250 0.000 0.790 70 L CB -0.010 41.866 42.059 -0.304 0.000 0.919 70 L HN 0.065 nan 8.230 nan 0.000 0.443 71 G N -3.289 105.466 108.800 -0.075 0.000 3.228 71 G HA2 0.076 4.036 3.960 -0.000 0.000 0.245 71 G HA3 0.076 4.036 3.960 -0.000 0.000 0.245 71 G C 1.045 175.923 174.900 -0.037 0.000 1.051 71 G CA 0.572 45.646 45.100 -0.043 0.000 0.809 71 G HN 0.333 nan 8.290 nan 0.000 0.531 72 T N 0.308 114.835 114.554 -0.045 0.000 2.980 72 T HA 0.011 4.361 4.350 -0.000 0.000 0.239 72 T C 2.338 177.018 174.700 -0.034 0.000 1.011 72 T CA 0.624 62.704 62.100 -0.033 0.000 1.171 72 T CB -0.047 68.804 68.868 -0.029 0.000 0.873 72 T HN 0.147 nan 8.240 nan 0.000 0.431 73 Q N 0.773 120.546 119.800 -0.045 0.000 2.061 73 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 73 Q C -0.613 175.366 176.000 -0.035 0.000 0.984 73 Q CA 1.557 57.336 55.803 -0.039 0.000 0.846 73 Q CB -1.144 27.566 28.738 -0.048 0.000 0.902 73 Q HN 0.412 nan 8.270 nan 0.000 0.421 74 P HA -0.082 nan 4.420 nan 0.000 0.221 74 P C -0.085 177.200 177.300 -0.025 0.000 1.150 74 P CA 1.258 64.338 63.100 -0.033 0.000 0.800 74 P CB 0.089 31.765 31.700 -0.039 0.000 0.787 75 A N -1.069 121.736 122.820 -0.025 0.000 2.929 75 A HA 0.288 4.608 4.320 -0.000 0.000 0.279 75 A C 0.908 178.482 177.584 -0.016 0.000 1.418 75 A CA 0.537 52.563 52.037 -0.019 0.000 1.035 75 A CB -0.910 18.079 19.000 -0.019 0.000 1.047 75 A HN 0.060 nan 8.150 nan 0.000 0.609 76 T N -1.169 113.375 114.554 -0.016 0.000 3.100 76 T HA 0.123 4.473 4.350 -0.000 0.000 0.255 76 T C 0.551 175.244 174.700 -0.011 0.000 0.893 76 T CA 0.517 62.609 62.100 -0.013 0.000 0.882 76 T CB 0.170 69.030 68.868 -0.013 0.000 1.266 76 T HN 0.767 nan 8.240 nan 0.000 0.528 77 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 77 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 77 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 77 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481