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_C 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 0.000 177.584 177.584 -0.000 0.000 0.000 2 A CA 0.000 52.037 52.037 -0.001 0.000 0.000 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 3 K N -0.038 120.362 120.400 -0.000 0.000 4.144 3 K HA 0.596 4.916 4.320 0.000 0.000 0.297 3 K C -0.319 176.281 176.600 -0.000 0.000 1.142 3 K CA -0.224 56.063 56.287 -0.000 0.000 1.670 3 K CB 0.285 32.785 32.500 -0.001 0.000 3.147 3 K HN 0.040 nan 8.250 nan 0.000 0.874 4 E N 2.074 122.274 120.200 -0.000 0.000 2.183 4 E HA 0.308 4.658 4.350 0.000 0.000 0.250 4 E C -2.453 174.146 176.600 -0.001 0.000 0.901 4 E CA -1.869 54.531 56.400 -0.000 0.000 0.741 4 E CB 0.770 30.470 29.700 -0.000 0.000 1.182 4 E HN 0.151 nan 8.360 nan 0.000 0.425 5 P HA -0.097 nan 4.420 nan 0.000 0.247 5 P C -0.724 176.576 177.300 -0.001 0.000 1.141 5 P CA 0.367 63.467 63.100 -0.000 0.000 0.858 5 P CB 0.089 31.790 31.700 0.001 0.000 0.804 6 C N 3.921 123.219 119.300 -0.003 0.000 2.705 6 C HA 0.380 4.840 4.460 0.000 0.000 0.369 6 C C 0.646 175.631 174.990 -0.008 0.000 1.069 6 C CA -0.288 58.727 59.018 -0.005 0.000 1.260 6 C CB 0.855 28.592 27.740 -0.004 0.000 1.764 6 C HN 0.459 nan 8.230 nan 0.000 0.469 7 V N 3.865 123.771 119.914 -0.012 0.000 3.356 7 V HA 0.241 4.361 4.120 0.000 0.000 0.274 7 V C 1.396 177.468 176.094 -0.038 0.000 1.631 7 V CA 0.865 63.153 62.300 -0.019 0.000 1.025 7 V CB 0.451 32.265 31.823 -0.014 0.000 0.840 7 V HN 0.886 nan 8.190 nan 0.000 0.419 8 E N 1.096 121.277 120.200 -0.032 0.000 2.409 8 E HA -0.129 4.221 4.350 0.000 0.000 0.198 8 E C 2.075 178.644 176.600 -0.052 0.000 1.024 8 E CA 1.422 57.797 56.400 -0.041 0.000 0.861 8 E CB -0.009 29.685 29.700 -0.010 0.000 0.788 8 E HN 0.821 nan 8.360 nan 0.000 0.521 9 S N 0.237 115.913 115.700 -0.040 0.000 2.414 9 S HA -0.026 4.444 4.470 0.000 0.000 0.227 9 S C 1.937 176.505 174.600 -0.054 0.000 1.022 9 S CA 0.434 58.612 58.200 -0.036 0.000 0.958 9 S CB -0.123 63.065 63.200 -0.020 0.000 0.797 9 S HN 0.171 nan 8.310 nan 0.000 0.493 10 L N 1.760 122.948 121.223 -0.058 0.000 2.202 10 L HA 0.077 4.417 4.340 0.000 0.000 0.205 10 L C 2.748 179.533 176.870 -0.142 0.000 1.083 10 L CA 0.893 55.702 54.840 -0.052 0.000 0.790 10 L CB -0.551 41.504 42.059 -0.008 0.000 0.942 10 L HN 0.384 nan 8.230 nan 0.000 0.452 11 V N -3.107 116.660 119.914 -0.246 0.000 2.759 11 V HA -0.157 3.963 4.120 0.000 0.000 0.256 11 V C 2.479 178.001 176.094 -0.954 0.000 1.080 11 V CA 1.697 63.589 62.300 -0.680 0.000 1.101 11 V CB -0.846 30.659 31.823 -0.530 0.000 0.698 11 V HN 0.512 nan 8.190 nan 0.000 0.477 12 S N -0.298 115.169 115.700 -0.390 0.000 2.453 12 S HA -0.178 4.292 4.470 0.000 0.000 0.231 12 S C 1.896 176.405 174.600 -0.153 0.000 1.005 12 S CA 1.232 59.332 58.200 -0.167 0.000 0.949 12 S CB -0.487 62.685 63.200 -0.047 0.000 0.774 12 S HN 0.740 nan 8.310 nan 0.000 0.510 13 Q N 0.782 120.469 119.800 -0.189 0.000 1.993 13 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 13 Q C 2.173 178.173 176.000 -0.002 0.000 0.984 13 Q CA 2.066 57.833 55.803 -0.059 0.000 0.837 13 Q CB -0.505 28.231 28.738 -0.002 0.000 0.902 13 Q HN 1.016 nan 8.270 nan 0.000 0.423 14 Y N -2.625 117.688 120.300 0.020 0.000 2.457 14 Y HA 0.064 4.614 4.550 0.000 0.000 0.292 14 Y C 1.766 177.768 175.900 0.170 0.000 1.125 14 Y CA 0.170 58.297 58.100 0.046 0.000 1.254 14 Y CB -0.656 37.795 38.460 -0.015 0.000 1.012 14 Y HN 0.009 nan 8.280 nan 0.000 0.555 15 F N 1.325 121.097 119.950 -0.296 0.000 2.186 15 F HA -0.199 4.328 4.527 0.000 0.000 0.299 15 F C 2.301 178.080 175.800 -0.035 0.000 1.090 15 F CA 0.968 58.881 58.000 -0.144 0.000 1.307 15 F CB 0.012 38.859 39.000 -0.255 0.000 1.019 15 F HN 0.189 nan 8.300 nan 0.000 0.489 16 Q N -0.611 119.276 119.800 0.145 0.000 2.224 16 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 16 Q C 1.873 177.933 176.000 0.099 0.000 0.970 16 Q CA 1.732 57.585 55.803 0.084 0.000 0.865 16 Q CB -0.198 28.572 28.738 0.053 0.000 0.922 16 Q HN 0.302 nan 8.270 nan 0.000 0.445 17 T N 0.265 114.898 114.554 0.132 0.000 2.867 17 T HA -0.076 4.274 4.350 0.000 0.000 0.268 17 T C 1.961 176.758 174.700 0.162 0.000 1.057 17 T CA 0.969 63.150 62.100 0.135 0.000 1.136 17 T CB -0.035 68.917 68.868 0.140 0.000 0.874 17 T HN 0.058 nan 8.240 nan 0.000 0.466 18 V N 1.706 121.731 119.914 0.185 0.000 2.548 18 V HA -0.131 3.989 4.120 0.000 0.000 0.249 18 V C 2.709 178.911 176.094 0.181 0.000 1.055 18 V CA 1.701 64.118 62.300 0.194 0.000 1.065 18 V CB -1.066 30.872 31.823 0.193 0.000 0.681 18 V HN 0.510 nan 8.190 nan 0.000 0.462 19 T N -0.472 114.145 114.554 0.105 0.000 2.857 19 T HA -0.146 4.204 4.350 0.000 0.000 0.266 19 T C 1.617 176.358 174.700 0.069 0.000 1.048 19 T CA 1.413 63.547 62.100 0.056 0.000 1.139 19 T CB -0.290 68.589 68.868 0.018 0.000 0.874 19 T HN 0.472 nan 8.240 nan 0.000 0.455 20 D N 0.247 120.703 120.400 0.093 0.000 2.178 20 D HA -0.061 4.579 4.640 0.000 0.000 0.202 20 D C 1.713 178.078 176.300 0.110 0.000 0.974 20 D CA 0.753 54.803 54.000 0.083 0.000 0.841 20 D CB -0.270 40.582 40.800 0.086 0.000 0.953 20 D HN 0.401 nan 8.370 nan 0.000 0.478 21 Y N 1.846 122.162 120.300 0.026 0.000 2.224 21 Y HA -0.108 4.442 4.550 0.000 0.000 0.289 21 Y C 2.298 178.206 175.900 0.015 0.000 1.146 21 Y CA 1.837 59.951 58.100 0.024 0.000 1.182 21 Y CB -0.534 37.946 38.460 0.034 0.000 0.983 21 Y HN -0.070 nan 8.280 nan 0.000 0.524 22 G N -0.038 108.721 108.800 -0.069 0.000 2.422 22 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 22 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 22 G C 1.661 176.483 174.900 -0.130 0.000 1.140 22 G CA 0.727 45.733 45.100 -0.158 0.000 0.775 22 G HN 0.398 nan 8.290 nan 0.000 0.545 23 K N 0.536 120.897 120.400 -0.065 0.000 2.057 23 K HA -0.044 4.276 4.320 0.000 0.000 0.206 23 K C 2.065 178.628 176.600 -0.063 0.000 1.050 23 K CA 1.269 57.528 56.287 -0.047 0.000 0.935 23 K CB -0.091 32.401 32.500 -0.014 0.000 0.715 23 K HN 0.148 nan 8.250 nan 0.000 0.439 24 D N 1.226 121.583 120.400 -0.072 0.000 2.117 24 D HA -0.152 4.488 4.640 0.000 0.000 0.197 24 D C 2.012 178.247 176.300 -0.109 0.000 0.987 24 D CA 1.098 55.058 54.000 -0.068 0.000 0.829 24 D CB -0.142 40.635 40.800 -0.038 0.000 0.961 24 D HN 0.156 nan 8.370 nan 0.000 0.460 25 L N -0.146 120.958 121.223 -0.198 0.000 2.056 25 L HA -0.164 4.176 4.340 0.000 0.000 0.207 25 L C 2.402 179.204 176.870 -0.113 0.000 1.078 25 L CA 0.759 55.485 54.840 -0.191 0.000 0.749 25 L CB -0.306 41.575 42.059 -0.297 0.000 0.901 25 L HN -0.014 nan 8.230 nan 0.000 0.433 26 M N -0.440 119.101 119.600 -0.099 0.000 2.229 26 M HA -0.159 4.321 4.480 0.000 0.000 0.264 26 M C 2.033 178.306 176.300 -0.045 0.000 1.063 26 M CA 1.530 56.792 55.300 -0.063 0.000 1.114 26 M CB -0.525 32.043 32.600 -0.054 0.000 1.387 26 M HN 0.138 nan 8.290 nan 0.000 0.420 27 E N -0.349 119.824 120.200 -0.044 0.000 2.150 27 E HA -0.166 4.184 4.350 0.000 0.000 0.193 27 E C 1.733 178.318 176.600 -0.026 0.000 0.985 27 E CA 0.879 57.262 56.400 -0.029 0.000 0.814 27 E CB -0.094 29.592 29.700 -0.024 0.000 0.752 27 E HN 0.504 nan 8.360 nan 0.000 0.466 28 K N 0.243 120.623 120.400 -0.034 0.000 2.432 28 K HA -0.012 4.308 4.320 0.000 0.000 0.196 28 K C 1.722 178.307 176.600 -0.025 0.000 1.038 28 K CA 0.418 56.688 56.287 -0.028 0.000 0.986 28 K CB 0.463 32.943 32.500 -0.033 0.000 0.782 28 K HN -0.016 nan 8.250 nan 0.000 0.485 29 V N 0.920 120.816 119.914 -0.029 0.000 3.125 29 V HA -0.058 4.062 4.120 0.000 0.000 0.249 29 V C 1.659 177.744 176.094 -0.015 0.000 1.113 29 V CA 1.078 63.364 62.300 -0.023 0.000 1.106 29 V CB -0.026 31.780 31.823 -0.028 0.000 0.768 29 V HN 0.170 nan 8.190 nan 0.000 0.468 30 K N 1.100 121.491 120.400 -0.015 0.000 2.228 30 K HA -0.069 4.252 4.320 0.000 0.000 0.202 30 K C 2.378 178.977 176.600 -0.003 0.000 1.051 30 K CA 1.410 57.692 56.287 -0.008 0.000 0.960 30 K CB -0.160 32.334 32.500 -0.010 0.000 0.743 30 K HN 0.604 nan 8.250 nan 0.000 0.458 31 S N 1.597 117.294 115.700 -0.006 0.000 2.355 31 S HA -0.049 4.422 4.470 0.000 0.000 0.222 31 S C -0.719 173.881 174.600 0.000 0.000 1.031 31 S CA 0.701 58.900 58.200 -0.002 0.000 0.993 31 S CB -1.361 61.836 63.200 -0.005 0.000 0.859 31 S HN 0.127 nan 8.310 nan 0.000 0.453 32 P HA 0.009 nan 4.420 nan 0.000 0.225 32 P C 1.007 178.308 177.300 0.001 0.000 1.156 32 P CA 0.915 64.012 63.100 -0.004 0.000 0.787 32 P CB -0.084 31.612 31.700 -0.007 0.000 0.802 33 E N -0.024 120.180 120.200 0.007 0.000 2.110 33 E HA -0.099 4.251 4.350 0.000 0.000 0.193 33 E C 2.069 178.688 176.600 0.032 0.000 0.988 33 E CA 1.003 57.413 56.400 0.016 0.000 0.804 33 E CB -0.303 29.407 29.700 0.016 0.000 0.745 33 E HN 0.328 nan 8.360 nan 0.000 0.458 34 L N -0.048 121.196 121.223 0.035 0.000 2.316 34 L HA 0.018 4.358 4.340 0.000 0.000 0.207 34 L C 1.045 177.946 176.870 0.052 0.000 1.070 34 L CA 0.281 55.160 54.840 0.065 0.000 0.820 34 L CB 0.148 42.240 42.059 0.054 0.000 0.992 34 L HN -0.076 nan 8.230 nan 0.000 0.466 35 Q N 1.059 120.870 119.800 0.019 0.000 3.150 35 Q HA 0.425 4.765 4.340 0.000 0.000 0.297 35 Q C -0.090 175.894 176.000 -0.026 0.000 1.382 35 Q CA -0.320 55.482 55.803 -0.002 0.000 1.059 35 Q CB 0.620 29.357 28.738 -0.002 0.000 1.559 35 Q HN 0.365 nan 8.270 nan 0.000 0.548 36 A N 0.536 123.325 122.820 -0.052 0.000 3.042 36 A HA 0.268 4.588 4.320 0.000 0.000 0.229 36 A C 0.805 178.309 177.584 -0.133 0.000 1.185 36 A CA -0.490 51.505 52.037 -0.070 0.000 0.844 36 A CB 0.563 19.533 19.000 -0.049 0.000 1.403 36 A HN 0.360 nan 8.150 nan 0.000 0.555 37 E N -0.315 119.810 120.200 -0.124 0.000 2.265 37 E HA -0.147 4.203 4.350 0.000 0.000 0.196 37 E C 1.878 178.263 176.600 -0.358 0.000 0.996 37 E CA 1.344 57.652 56.400 -0.152 0.000 0.832 37 E CB -0.267 29.398 29.700 -0.057 0.000 0.756 37 E HN 0.605 nan 8.360 nan 0.000 0.491 38 A N 1.413 123.952 122.820 -0.468 0.000 1.986 38 A HA -0.195 4.125 4.320 0.000 0.000 0.220 38 A C 2.073 178.528 177.584 -1.881 0.000 1.171 38 A CA 1.562 52.935 52.037 -1.107 0.000 0.640 38 A CB -0.385 18.226 19.000 -0.648 0.000 0.811 38 A HN 0.180 nan 8.150 nan 0.000 0.451 39 K N 0.453 120.298 120.400 -0.924 0.000 2.442 39 K HA -0.088 4.232 4.320 0.000 0.000 0.198 39 K C 2.236 178.563 176.600 -0.455 0.000 1.042 39 K CA 1.098 57.058 56.287 -0.545 0.000 0.958 39 K CB -0.133 32.282 32.500 -0.142 0.000 0.766 39 K HN 0.733 nan 8.250 nan 0.000 0.474 40 S N 0.910 116.291 115.700 -0.531 0.000 2.356 40 S HA -0.214 4.257 4.470 0.000 0.000 0.223 40 S C 2.080 176.584 174.600 -0.161 0.000 1.032 40 S CA 1.139 59.185 58.200 -0.256 0.000 1.005 40 S CB -0.680 62.435 63.200 -0.141 0.000 0.867 40 S HN 0.520 nan 8.310 nan 0.000 0.449 41 Y N -0.993 119.218 120.300 -0.148 0.000 2.523 41 Y HA 0.459 5.009 4.550 0.000 0.000 0.279 41 Y C 1.886 177.851 175.900 0.108 0.000 1.139 41 Y CA -0.786 57.287 58.100 -0.045 0.000 1.296 41 Y CB -0.949 37.475 38.460 -0.060 0.000 1.045 41 Y HN 0.191 nan 8.280 nan 0.000 0.538 42 F N 1.632 121.506 119.950 -0.127 0.000 2.234 42 F HA -0.131 4.396 4.527 0.000 0.000 0.299 42 F C 1.989 177.780 175.800 -0.015 0.000 1.087 42 F CA 1.042 59.011 58.000 -0.051 0.000 1.340 42 F CB 0.057 38.980 39.000 -0.129 0.000 1.031 42 F HN 0.194 nan 8.300 nan 0.000 0.500 43 E N 0.466 120.761 120.200 0.159 0.000 2.076 43 E HA -0.134 4.216 4.350 0.000 0.000 0.190 43 E C 1.307 177.959 176.600 0.086 0.000 0.979 43 E CA 0.697 57.152 56.400 0.091 0.000 0.807 43 E CB -0.116 29.613 29.700 0.048 0.000 0.761 43 E HN 0.332 nan 8.360 nan 0.000 0.454 44 K N 0.981 121.442 120.400 0.101 0.000 2.589 44 K HA 0.052 4.372 4.320 0.000 0.000 0.204 44 K C 0.828 177.492 176.600 0.106 0.000 1.029 44 K CA 0.327 56.668 56.287 0.091 0.000 1.177 44 K CB 0.292 32.845 32.500 0.089 0.000 0.902 44 K HN 0.026 nan 8.250 nan 0.000 0.501 45 S N -0.815 114.958 115.700 0.123 0.000 2.846 45 S HA 0.199 4.669 4.470 0.000 0.000 0.249 45 S C 0.879 175.522 174.600 0.072 0.000 1.028 45 S CA -0.583 57.684 58.200 0.113 0.000 1.043 45 S CB 0.431 63.736 63.200 0.174 0.000 0.990 45 S HN 0.219 nan 8.310 nan 0.000 0.564 46 K N 0.918 121.352 120.400 0.057 0.000 2.590 46 K HA 0.267 4.587 4.320 0.000 0.000 0.218 46 K C 0.867 177.483 176.600 0.027 0.000 1.536 46 K CA 0.152 56.459 56.287 0.034 0.000 1.013 46 K CB 0.348 32.864 32.500 0.027 0.000 1.265 46 K HN 0.219 nan 8.250 nan 0.000 0.603 47 E N 0.904 121.123 120.200 0.032 0.000 2.333 47 E HA -0.193 4.157 4.350 0.000 0.000 0.198 47 E C 1.559 178.170 176.600 0.018 0.000 1.007 47 E CA 0.874 57.288 56.400 0.024 0.000 0.845 47 E CB 0.235 29.951 29.700 0.026 0.000 0.766 47 E HN 0.323 nan 8.360 nan 0.000 0.507 48 Q N 0.287 120.099 119.800 0.019 0.000 2.391 48 Q HA -0.031 4.309 4.340 0.000 0.000 0.211 48 Q C 2.021 178.027 176.000 0.010 0.000 0.908 48 Q CA -0.021 55.790 55.803 0.014 0.000 0.920 48 Q CB 0.274 29.021 28.738 0.015 0.000 1.056 48 Q HN 0.190 nan 8.270 nan 0.000 0.523 49 L N 0.487 121.717 121.223 0.012 0.000 2.093 49 L HA -0.103 4.237 4.340 0.000 0.000 0.208 49 L C 1.948 178.821 176.870 0.005 0.000 1.085 49 L CA 1.986 56.830 54.840 0.008 0.000 0.755 49 L CB -0.604 41.460 42.059 0.007 0.000 0.904 49 L HN 0.138 nan 8.230 nan 0.000 0.435 50 T N 1.022 115.580 114.554 0.006 0.000 2.701 50 T HA -0.019 4.331 4.350 0.000 0.000 0.263 50 T C -0.795 173.907 174.700 0.004 0.000 1.040 50 T CA 1.521 63.624 62.100 0.005 0.000 1.147 50 T CB -1.246 67.625 68.868 0.006 0.000 0.865 50 T HN 0.384 nan 8.240 nan 0.000 0.426 51 P HA 0.117 nan 4.420 nan 0.000 0.242 51 P C 1.394 178.693 177.300 -0.000 0.000 1.197 51 P CA 0.350 63.451 63.100 0.002 0.000 0.765 51 P CB -0.105 31.596 31.700 0.002 0.000 0.936 52 L N 0.094 121.317 121.223 0.000 0.000 2.083 52 L HA -0.087 4.253 4.340 0.000 0.000 0.209 52 L C 2.311 179.179 176.870 -0.003 0.000 1.083 52 L CA 1.768 56.607 54.840 -0.002 0.000 0.752 52 L CB -0.861 41.197 42.059 -0.001 0.000 0.899 52 L HN -0.148 nan 8.230 nan 0.000 0.433 53 I N -1.295 119.275 120.570 -0.000 0.000 2.584 53 I HA -0.138 4.032 4.170 0.000 0.000 0.255 53 I C 1.711 177.829 176.117 0.002 0.000 1.145 53 I CA 0.437 61.738 61.300 0.001 0.000 1.462 53 I CB -0.228 37.774 38.000 0.004 0.000 1.102 53 I HN 0.061 nan 8.210 nan 0.000 0.433 54 K N 1.100 121.502 120.400 0.002 0.000 2.555 54 K HA -0.075 4.245 4.320 0.000 0.000 0.193 54 K C 1.747 178.346 176.600 -0.001 0.000 1.032 54 K CA 0.481 56.769 56.287 0.003 0.000 1.004 54 K CB -0.257 32.245 32.500 0.003 0.000 0.804 54 K HN 0.142 nan 8.250 nan 0.000 0.496 55 K N 0.416 120.813 120.400 -0.006 0.000 2.209 55 K HA -0.059 4.261 4.320 0.000 0.000 0.204 55 K C 1.651 178.241 176.600 -0.017 0.000 1.048 55 K CA 1.137 57.416 56.287 -0.014 0.000 0.940 55 K CB -0.023 32.465 32.500 -0.020 0.000 0.729 55 K HN 0.151 nan 8.250 nan 0.000 0.451 56 A N 0.477 123.292 122.820 -0.009 0.000 2.172 56 A HA 0.005 4.325 4.320 0.000 0.000 0.216 56 A C 2.099 179.690 177.584 0.012 0.000 1.154 56 A CA 1.290 53.326 52.037 -0.002 0.000 0.701 56 A CB -0.704 18.302 19.000 0.011 0.000 0.789 56 A HN 0.520 nan 8.150 nan 0.000 0.465 57 G N -1.160 107.645 108.800 0.009 0.000 2.418 57 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 57 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 57 G C 1.547 176.456 174.900 0.015 0.000 1.158 57 G CA 1.682 46.791 45.100 0.015 0.000 0.771 57 G HN 0.484 nan 8.290 nan 0.000 0.545 58 T N -1.149 113.407 114.554 0.004 0.000 3.040 58 T HA 0.197 4.547 4.350 0.000 0.000 0.250 58 T C 1.698 176.393 174.700 -0.008 0.000 1.058 58 T CA 0.987 63.088 62.100 0.000 0.000 0.988 58 T CB 0.146 69.009 68.868 -0.008 0.000 0.993 58 T HN 0.483 nan 8.240 nan 0.000 0.519 59 E N 0.174 120.362 120.200 -0.020 0.000 2.062 59 E HA 0.135 4.485 4.350 0.000 0.000 0.196 59 E C 1.901 178.487 176.600 -0.023 0.000 0.949 59 E CA 0.122 56.484 56.400 -0.064 0.000 0.889 59 E CB -0.155 29.484 29.700 -0.101 0.000 0.928 59 E HN 0.380 nan 8.360 nan 0.000 0.476 60 L N 1.069 122.300 121.223 0.013 0.000 2.093 60 L HA -0.101 4.239 4.340 0.000 0.000 0.208 60 L C 2.550 179.532 176.870 0.187 0.000 1.085 60 L CA 0.417 55.336 54.840 0.131 0.000 0.755 60 L CB -0.125 41.997 42.059 0.105 0.000 0.904 60 L HN 0.145 nan 8.230 nan 0.000 0.435 61 V N 0.169 120.151 119.914 0.112 0.000 2.343 61 V HA -0.247 3.873 4.120 0.000 0.000 0.247 61 V C 2.006 178.163 176.094 0.105 0.000 1.051 61 V CA 1.819 64.179 62.300 0.100 0.000 1.036 61 V CB -0.625 31.235 31.823 0.062 0.000 0.654 61 V HN 0.505 nan 8.190 nan 0.000 0.451 62 N N -0.690 118.068 118.700 0.097 0.000 2.409 62 N HA -0.028 4.712 4.740 0.000 0.000 0.179 62 N C 1.564 177.143 175.510 0.116 0.000 1.032 62 N CA 0.906 54.005 53.050 0.081 0.000 0.898 62 N CB -0.390 38.127 38.487 0.050 0.000 0.971 62 N HN 0.535 nan 8.380 nan 0.000 0.441 63 F N 0.610 120.527 119.950 -0.056 0.000 2.146 63 F HA -0.083 4.444 4.527 0.000 0.000 0.298 63 F C 1.575 177.236 175.800 -0.232 0.000 1.096 63 F CA 0.501 58.413 58.000 -0.146 0.000 1.275 63 F CB 0.203 39.193 39.000 -0.016 0.000 1.008 63 F HN -0.066 nan 8.300 nan 0.000 0.480 64 L N -0.493 120.822 121.223 0.153 0.000 2.201 64 L HA -0.177 4.163 4.340 0.000 0.000 0.212 64 L C 2.585 179.507 176.870 0.087 0.000 1.105 64 L CA 1.454 56.438 54.840 0.241 0.000 0.775 64 L CB -1.176 41.035 42.059 0.254 0.000 0.913 64 L HN 0.087 nan 8.230 nan 0.000 0.440 65 S N -1.647 114.077 115.700 0.040 0.000 2.399 65 S HA -0.255 4.215 4.470 0.000 0.000 0.231 65 S C 2.112 176.715 174.600 0.005 0.000 1.022 65 S CA 0.950 59.169 58.200 0.032 0.000 0.983 65 S CB -0.329 62.895 63.200 0.041 0.000 0.803 65 S HN 0.513 nan 8.310 nan 0.000 0.480 66 Y N 1.098 121.240 120.300 -0.264 0.000 2.220 66 Y HA 0.054 4.604 4.550 0.000 0.000 0.291 66 Y C 1.588 177.316 175.900 -0.287 0.000 1.129 66 Y CA 1.267 59.163 58.100 -0.339 0.000 1.161 66 Y CB -0.722 37.407 38.460 -0.550 0.000 0.997 66 Y HN 0.397 nan 8.280 nan 0.000 0.522 67 F N -1.506 118.352 119.950 -0.152 0.000 2.234 67 F HA -0.197 4.330 4.527 0.000 0.000 0.299 67 F C 2.265 177.965 175.800 -0.166 0.000 1.087 67 F CA 0.842 58.713 58.000 -0.215 0.000 1.340 67 F CB -0.463 38.445 39.000 -0.152 0.000 1.031 67 F HN -0.159 nan 8.300 nan 0.000 0.500 68 V N 0.121 120.067 119.914 0.053 0.000 2.427 68 V HA -0.245 3.875 4.120 0.000 0.000 0.248 68 V C 1.982 178.056 176.094 -0.034 0.000 1.051 68 V CA 1.811 64.122 62.300 0.018 0.000 1.048 68 V CB -0.583 31.255 31.823 0.026 0.000 0.666 68 V HN 0.339 nan 8.190 nan 0.000 0.456 69 E N 0.085 120.236 120.200 -0.082 0.000 2.110 69 E HA -0.209 4.141 4.350 0.000 0.000 0.193 69 E C 2.086 178.611 176.600 -0.126 0.000 0.988 69 E CA 0.978 57.318 56.400 -0.101 0.000 0.804 69 E CB -0.224 29.403 29.700 -0.122 0.000 0.745 69 E HN 0.361 nan 8.360 nan 0.000 0.458 70 L N -0.361 120.753 121.223 -0.182 0.000 2.261 70 L HA -0.107 4.233 4.340 0.000 0.000 0.216 70 L C 1.962 178.783 176.870 -0.081 0.000 1.114 70 L CA 1.760 56.508 54.840 -0.153 0.000 0.777 70 L CB -0.255 41.706 42.059 -0.162 0.000 0.910 70 L HN 0.187 nan 8.230 nan 0.000 0.440 71 G N -3.266 105.499 108.800 -0.058 0.000 4.008 71 G HA2 0.189 4.149 3.960 0.000 0.000 0.278 71 G HA3 0.189 4.149 3.960 0.000 0.000 0.278 71 G C 0.102 174.985 174.900 -0.028 0.000 1.021 71 G CA 0.087 45.164 45.100 -0.039 0.000 0.833 71 G HN 0.161 nan 8.290 nan 0.000 0.454 72 T N 0.394 114.931 114.554 -0.029 0.000 3.198 72 T HA 0.499 4.849 4.350 0.000 0.000 0.352 72 T C 0.048 174.737 174.700 -0.019 0.000 1.197 72 T CA -0.305 61.783 62.100 -0.019 0.000 1.427 72 T CB 1.274 70.135 68.868 -0.011 0.000 0.983 72 T HN 0.240 nan 8.240 nan 0.000 0.560 73 Q N 0.507 120.295 119.800 -0.019 0.000 2.038 73 Q HA 0.107 4.447 4.340 0.000 0.000 0.153 73 Q C -1.477 174.515 176.000 -0.013 0.000 0.647 73 Q CA -0.127 55.667 55.803 -0.015 0.000 0.898 73 Q CB -0.259 28.468 28.738 -0.019 0.000 1.111 73 Q HN 0.442 nan 8.270 nan 0.000 0.303 74 P HA 0.411 nan 4.420 nan 0.000 0.310 74 P C 0.033 177.327 177.300 -0.011 0.000 1.399 74 P CA 1.157 64.249 63.100 -0.013 0.000 0.849 74 P CB 0.005 31.696 31.700 -0.015 0.000 2.098 75 A N -2.027 120.786 122.820 -0.012 0.000 3.870 75 A HA -0.281 4.039 4.320 0.000 0.000 0.246 75 A C 1.793 179.373 177.584 -0.008 0.000 0.669 75 A CA 2.500 54.531 52.037 -0.010 0.000 1.221 75 A CB -3.291 15.703 19.000 -0.011 0.000 1.199 75 A HN 0.622 nan 8.150 nan 0.000 0.685 76 T N -1.920 112.629 114.554 -0.007 0.000 2.995 76 T HA 0.273 4.623 4.350 0.000 0.000 0.269 76 T C 0.749 175.446 174.700 -0.005 0.000 1.091 76 T CA 1.798 63.895 62.100 -0.005 0.000 1.128 76 T CB -0.242 68.623 68.868 -0.004 0.000 0.891 76 T HN 1.325 nan 8.240 nan 0.000 0.492 77 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 77 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481