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_M 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 0.000 177.585 177.584 0.002 0.000 0.000 2 A CA 0.000 52.038 52.037 0.001 0.000 0.000 2 A CB 0.000 19.001 19.000 0.001 0.000 0.000 3 K N 0.546 120.948 120.400 0.002 0.000 2.587 3 K HA 0.456 4.776 4.320 0.000 0.000 0.276 3 K C -1.605 174.996 176.600 0.002 0.000 0.956 3 K CA 0.057 56.345 56.287 0.003 0.000 0.857 3 K CB 0.993 33.495 32.500 0.003 0.000 1.431 3 K HN 0.224 nan 8.250 nan 0.000 0.420 4 E N 1.387 121.588 120.200 0.003 0.000 4.017 4 E HA 0.194 4.544 4.350 0.000 0.000 0.205 4 E C -2.025 174.577 176.600 0.003 0.000 1.054 4 E CA -1.131 55.270 56.400 0.002 0.000 1.398 4 E CB 0.355 30.055 29.700 0.001 0.000 1.164 4 E HN 0.541 nan 8.360 nan 0.000 0.445 5 P HA 0.119 nan 4.420 nan 0.000 0.263 5 P C -0.043 177.262 177.300 0.008 0.000 1.601 5 P CA -0.359 62.745 63.100 0.007 0.000 1.161 5 P CB -0.098 31.608 31.700 0.009 0.000 1.730 6 C N 4.020 123.324 119.300 0.006 0.000 2.758 6 C HA -0.011 4.449 4.460 0.000 0.000 0.384 6 C C 1.889 176.884 174.990 0.008 0.000 1.197 6 C CA -0.073 58.947 59.018 0.004 0.000 1.337 6 C CB -1.970 25.769 27.740 -0.000 0.000 1.996 6 C HN 0.539 nan 8.230 nan 0.000 0.579 7 V N 5.116 125.038 119.914 0.014 0.000 3.573 7 V HA -0.009 4.111 4.120 0.000 0.000 0.270 7 V C 1.945 178.053 176.094 0.024 0.000 1.221 7 V CA 1.485 63.800 62.300 0.025 0.000 1.163 7 V CB -0.499 31.345 31.823 0.035 0.000 0.847 7 V HN 0.886 nan 8.190 nan 0.000 0.468 8 E N 0.437 120.640 120.200 0.004 0.000 2.265 8 E HA -0.161 4.189 4.350 0.000 0.000 0.196 8 E C 2.251 178.834 176.600 -0.028 0.000 0.996 8 E CA 1.343 57.733 56.400 -0.018 0.000 0.832 8 E CB -0.089 29.593 29.700 -0.030 0.000 0.756 8 E HN 0.851 nan 8.360 nan 0.000 0.491 9 S N 0.770 116.464 115.700 -0.009 0.000 2.402 9 S HA -0.080 4.390 4.470 0.000 0.000 0.229 9 S C 1.997 176.600 174.600 0.004 0.000 1.021 9 S CA 0.612 58.808 58.200 -0.006 0.000 0.974 9 S CB -0.281 62.921 63.200 0.004 0.000 0.800 9 S HN 0.185 nan 8.310 nan 0.000 0.484 10 L N 0.918 122.156 121.223 0.026 0.000 2.270 10 L HA 0.108 4.448 4.340 0.000 0.000 0.210 10 L C 2.459 179.379 176.870 0.084 0.000 1.104 10 L CA 0.295 55.175 54.840 0.066 0.000 0.804 10 L CB -0.435 41.676 42.059 0.086 0.000 0.937 10 L HN 0.225 nan 8.230 nan 0.000 0.450 11 V N -0.155 119.768 119.914 0.015 0.000 2.379 11 V HA -0.220 3.901 4.120 0.000 0.000 0.245 11 V C 2.610 178.397 176.094 -0.511 0.000 1.044 11 V CA 2.024 64.245 62.300 -0.131 0.000 1.036 11 V CB -0.360 31.428 31.823 -0.058 0.000 0.664 11 V HN 0.597 nan 8.190 nan 0.000 0.453 12 S N -0.589 114.970 115.700 -0.234 0.000 2.453 12 S HA -0.229 4.241 4.470 0.000 0.000 0.231 12 S C 1.894 176.461 174.600 -0.054 0.000 1.005 12 S CA 1.315 59.431 58.200 -0.141 0.000 0.949 12 S CB -0.321 62.843 63.200 -0.061 0.000 0.774 12 S HN 0.672 nan 8.310 nan 0.000 0.510 13 Q N 1.062 120.831 119.800 -0.050 0.000 2.050 13 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 13 Q C 2.040 178.087 176.000 0.077 0.000 0.980 13 Q CA 1.834 57.655 55.803 0.030 0.000 0.840 13 Q CB -0.356 28.422 28.738 0.067 0.000 0.898 13 Q HN 0.956 nan 8.270 nan 0.000 0.424 14 Y N -2.154 118.211 120.300 0.107 0.000 2.516 14 Y HA -0.016 4.534 4.550 0.000 0.000 0.291 14 Y C 1.679 177.668 175.900 0.147 0.000 1.131 14 Y CA 0.158 58.323 58.100 0.108 0.000 1.281 14 Y CB -0.488 38.031 38.460 0.098 0.000 1.013 14 Y HN 0.124 nan 8.280 nan 0.000 0.554 15 F N 2.084 121.837 119.950 -0.328 0.000 2.259 15 F HA -0.065 4.462 4.527 0.000 0.000 0.298 15 F C 2.046 177.800 175.800 -0.077 0.000 1.088 15 F CA 1.423 59.297 58.000 -0.209 0.000 1.358 15 F CB -0.362 38.446 39.000 -0.319 0.000 1.040 15 F HN 0.112 nan 8.300 nan 0.000 0.505 16 Q N -0.785 118.957 119.800 -0.097 0.000 2.297 16 Q HA -0.114 4.227 4.340 0.000 0.000 0.204 16 Q C 1.905 177.829 176.000 -0.126 0.000 0.962 16 Q CA 1.739 57.450 55.803 -0.153 0.000 0.879 16 Q CB -0.239 28.474 28.738 -0.041 0.000 0.947 16 Q HN 0.341 nan 8.270 nan 0.000 0.462 17 T N 0.126 114.669 114.554 -0.019 0.000 2.904 17 T HA -0.057 4.294 4.350 0.000 0.000 0.267 17 T C 1.988 176.715 174.700 0.045 0.000 1.059 17 T CA 0.805 62.941 62.100 0.060 0.000 1.137 17 T CB 0.007 68.970 68.868 0.158 0.000 0.879 17 T HN 0.047 nan 8.240 nan 0.000 0.467 18 V N 1.865 121.748 119.914 -0.053 0.000 2.427 18 V HA -0.142 3.978 4.120 0.000 0.000 0.248 18 V C 2.691 178.357 176.094 -0.713 0.000 1.051 18 V CA 1.833 63.985 62.300 -0.248 0.000 1.048 18 V CB -1.032 30.715 31.823 -0.126 0.000 0.666 18 V HN 0.507 nan 8.190 nan 0.000 0.456 19 T N -0.787 113.440 114.554 -0.546 0.000 3.023 19 T HA -0.120 4.230 4.350 0.000 0.000 0.266 19 T C 1.585 176.081 174.700 -0.340 0.000 1.093 19 T CA 1.352 63.165 62.100 -0.477 0.000 1.129 19 T CB -0.186 68.417 68.868 -0.442 0.000 0.899 19 T HN 0.611 nan 8.240 nan 0.000 0.491 20 D N 1.228 121.480 120.400 -0.247 0.000 2.077 20 D HA -0.153 4.487 4.640 0.000 0.000 0.196 20 D C 1.927 178.182 176.300 -0.074 0.000 0.986 20 D CA 1.197 55.130 54.000 -0.110 0.000 0.829 20 D CB -0.233 40.554 40.800 -0.022 0.000 0.983 20 D HN 0.587 nan 8.370 nan 0.000 0.453 21 Y N -0.516 119.760 120.300 -0.040 0.000 2.421 21 Y HA 0.212 4.762 4.550 0.000 0.000 0.292 21 Y C 2.037 177.918 175.900 -0.032 0.000 1.136 21 Y CA 0.948 59.032 58.100 -0.027 0.000 1.255 21 Y CB -1.045 37.404 38.460 -0.017 0.000 0.991 21 Y HN -0.033 nan 8.280 nan 0.000 0.552 22 G N 1.019 109.482 108.800 -0.561 0.000 2.402 22 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 22 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 22 G C 1.602 176.408 174.900 -0.157 0.000 1.162 22 G CA 0.643 45.504 45.100 -0.398 0.000 0.777 22 G HN 0.436 nan 8.290 nan 0.000 0.539 23 K N 0.374 120.691 120.400 -0.138 0.000 2.365 23 K HA -0.012 4.308 4.320 0.000 0.000 0.199 23 K C 0.516 177.099 176.600 -0.028 0.000 1.045 23 K CA 0.646 56.889 56.287 -0.073 0.000 0.962 23 K CB 0.157 32.614 32.500 -0.071 0.000 0.759 23 K HN 0.124 nan 8.250 nan 0.000 0.469 24 D N 0.903 121.303 120.400 -0.001 0.000 2.663 24 D HA 0.047 4.687 4.640 0.000 0.000 0.243 24 D C 0.070 176.394 176.300 0.040 0.000 1.218 24 D CA 0.531 54.550 54.000 0.031 0.000 0.846 24 D CB 0.020 40.859 40.800 0.066 0.000 1.014 24 D HN 0.125 nan 8.370 nan 0.000 0.476 25 L N -0.334 120.901 121.223 0.021 0.000 3.425 25 L HA 0.315 4.655 4.340 0.000 0.000 0.330 25 L C 1.075 177.950 176.870 0.009 0.000 1.317 25 L CA 0.093 54.947 54.840 0.023 0.000 0.940 25 L CB 0.319 42.396 42.059 0.030 0.000 1.378 25 L HN -0.051 nan 8.230 nan 0.000 0.611 26 M N -1.666 117.936 119.600 0.005 0.000 2.627 26 M HA 0.139 4.620 4.480 0.000 0.000 0.236 26 M C 1.560 177.862 176.300 0.003 0.000 1.483 26 M CA 0.432 55.732 55.300 0.001 0.000 1.139 26 M CB 0.626 33.222 32.600 -0.006 0.000 1.399 26 M HN 0.119 nan 8.290 nan 0.000 0.549 27 E N 1.478 121.681 120.200 0.004 0.000 2.031 27 E HA -0.208 4.142 4.350 0.000 0.000 0.193 27 E C 1.730 178.333 176.600 0.005 0.000 0.994 27 E CA 1.248 57.650 56.400 0.004 0.000 0.800 27 E CB -0.063 29.640 29.700 0.005 0.000 0.752 27 E HN 0.277 nan 8.360 nan 0.000 0.447 28 K N 0.754 121.159 120.400 0.008 0.000 2.504 28 K HA -0.058 4.262 4.320 0.000 0.000 0.195 28 K C 1.558 178.163 176.600 0.009 0.000 1.036 28 K CA 0.291 56.583 56.287 0.009 0.000 0.984 28 K CB 0.365 32.871 32.500 0.011 0.000 0.788 28 K HN -0.026 nan 8.250 nan 0.000 0.488 29 V N 0.362 120.282 119.914 0.009 0.000 2.795 29 V HA -0.044 4.076 4.120 0.000 0.000 0.243 29 V C 1.548 177.648 176.094 0.010 0.000 1.069 29 V CA 1.100 63.406 62.300 0.011 0.000 1.089 29 V CB 0.047 31.877 31.823 0.010 0.000 0.756 29 V HN 0.186 nan 8.190 nan 0.000 0.471 30 K N 0.992 121.396 120.400 0.007 0.000 2.418 30 K HA -0.008 4.312 4.320 0.000 0.000 0.195 30 K C 2.254 178.855 176.600 0.002 0.000 1.035 30 K CA 1.129 57.419 56.287 0.006 0.000 1.003 30 K CB -0.018 32.484 32.500 0.004 0.000 0.793 30 K HN 0.602 nan 8.250 nan 0.000 0.494 31 S N 1.674 117.375 115.700 0.001 0.000 2.371 31 S HA -0.019 4.451 4.470 0.000 0.000 0.224 31 S C -0.778 173.816 174.600 -0.009 0.000 1.029 31 S CA 0.410 58.607 58.200 -0.004 0.000 0.978 31 S CB -1.220 61.978 63.200 -0.002 0.000 0.833 31 S HN 0.110 nan 8.310 nan 0.000 0.466 32 P HA 0.094 nan 4.420 nan 0.000 0.242 32 P C 0.594 177.892 177.300 -0.003 0.000 1.197 32 P CA 0.700 63.800 63.100 -0.001 0.000 0.765 32 P CB -0.038 31.670 31.700 0.013 0.000 0.936 33 E N -0.354 119.845 120.200 -0.002 0.000 2.190 33 E HA 0.083 4.433 4.350 0.000 0.000 0.191 33 E C 1.798 178.365 176.600 -0.055 0.000 0.978 33 E CA 0.710 57.114 56.400 0.008 0.000 0.839 33 E CB 0.022 29.738 29.700 0.026 0.000 0.787 33 E HN 0.295 nan 8.360 nan 0.000 0.473 34 L N -0.287 120.901 121.223 -0.058 0.000 2.766 34 L HA 0.128 4.468 4.340 0.000 0.000 0.241 34 L C 2.293 179.118 176.870 -0.076 0.000 1.080 34 L CA 0.052 54.847 54.840 -0.075 0.000 0.909 34 L CB 0.267 42.306 42.059 -0.033 0.000 1.277 34 L HN 0.024 nan 8.230 nan 0.000 0.510 35 Q N 0.774 120.541 119.800 -0.055 0.000 2.080 35 Q HA 0.042 4.382 4.340 0.000 0.000 0.195 35 Q C 2.067 178.037 176.000 -0.050 0.000 0.989 35 Q CA 1.143 56.921 55.803 -0.041 0.000 0.838 35 Q CB 0.167 28.891 28.738 -0.023 0.000 0.915 35 Q HN 0.305 nan 8.270 nan 0.000 0.482 36 A N 1.542 124.338 122.820 -0.039 0.000 1.836 36 A HA -0.128 4.192 4.320 0.000 0.000 0.212 36 A C 0.708 178.260 177.584 -0.054 0.000 1.243 36 A CA 1.176 53.195 52.037 -0.031 0.000 0.620 36 A CB -0.849 18.144 19.000 -0.012 0.000 0.889 36 A HN 0.553 nan 8.150 nan 0.000 0.463 37 E N 0.003 120.174 120.200 -0.047 0.000 1.775 37 E HA 0.421 4.771 4.350 0.000 0.000 0.266 37 E C 0.189 176.603 176.600 -0.310 0.000 1.191 37 E CA 0.196 56.568 56.400 -0.048 0.000 1.048 37 E CB 0.140 29.886 29.700 0.077 0.000 1.081 37 E HN 0.530 nan 8.360 nan 0.000 0.434 38 A N 2.397 124.924 122.820 -0.488 0.000 1.704 38 A HA 0.043 4.363 4.320 0.000 0.000 0.205 38 A C 1.514 178.717 177.584 -0.635 0.000 1.837 38 A CA -0.178 51.308 52.037 -0.919 0.000 1.364 38 A CB 0.306 19.046 19.000 -0.434 0.000 1.377 38 A HN 0.212 nan 8.150 nan 0.000 0.390 39 K N 1.496 121.790 120.400 -0.176 0.000 2.296 39 K HA -0.035 4.285 4.320 0.000 0.000 0.200 39 K C 1.929 178.598 176.600 0.114 0.000 1.048 39 K CA 1.341 57.705 56.287 0.128 0.000 0.966 39 K CB -0.042 32.527 32.500 0.115 0.000 0.754 39 K HN 0.581 nan 8.250 nan 0.000 0.466 40 S N 0.316 116.024 115.700 0.014 0.000 2.447 40 S HA -0.133 4.338 4.470 0.000 0.000 0.233 40 S C 1.808 176.506 174.600 0.163 0.000 1.006 40 S CA 0.574 58.834 58.200 0.100 0.000 0.957 40 S CB -0.635 62.630 63.200 0.107 0.000 0.773 40 S HN 0.364 nan 8.310 nan 0.000 0.507 41 Y N 0.529 120.698 120.300 -0.218 0.000 2.224 41 Y HA -0.090 4.460 4.550 0.000 0.000 0.289 41 Y C 1.959 177.654 175.900 -0.342 0.000 1.146 41 Y CA 0.915 58.799 58.100 -0.361 0.000 1.182 41 Y CB -0.425 37.665 38.460 -0.616 0.000 0.983 41 Y HN 0.300 nan 8.280 nan 0.000 0.524 42 F N -0.001 120.049 119.950 0.167 0.000 2.416 42 F HA -0.074 4.453 4.527 0.001 0.000 0.296 42 F C 2.028 177.865 175.800 0.062 0.000 1.099 42 F CA 0.558 58.610 58.000 0.088 0.000 1.427 42 F CB -0.244 38.788 39.000 0.054 0.000 1.079 42 F HN 0.018 nan 8.300 nan 0.000 0.536 43 E N 0.910 121.237 120.200 0.212 0.000 2.006 43 E HA -0.226 4.124 4.350 0.000 0.000 0.192 43 E C 2.043 178.695 176.600 0.088 0.000 0.993 43 E CA 1.185 57.664 56.400 0.132 0.000 0.808 43 E CB -0.229 29.534 29.700 0.105 0.000 0.764 43 E HN 0.245 nan 8.360 nan 0.000 0.449 44 K N 1.093 121.534 120.400 0.068 0.000 2.097 44 K HA -0.158 4.163 4.320 0.000 0.000 0.206 44 K C 2.294 178.912 176.600 0.030 0.000 1.049 44 K CA 1.660 57.969 56.287 0.038 0.000 0.933 44 K CB -0.042 32.469 32.500 0.019 0.000 0.717 44 K HN 0.110 nan 8.250 nan 0.000 0.442 45 S N 0.556 116.278 115.700 0.037 0.000 2.382 45 S HA -0.140 4.330 4.470 0.000 0.000 0.228 45 S C 1.741 176.371 174.600 0.049 0.000 1.027 45 S CA 1.094 59.313 58.200 0.033 0.000 0.991 45 S CB -0.208 63.016 63.200 0.040 0.000 0.823 45 S HN 0.323 nan 8.310 nan 0.000 0.469 46 K N 1.044 121.487 120.400 0.071 0.000 2.228 46 K HA 0.073 4.394 4.320 0.000 0.000 0.202 46 K C 1.932 178.557 176.600 0.043 0.000 1.051 46 K CA 1.049 57.373 56.287 0.062 0.000 0.960 46 K CB -0.098 32.448 32.500 0.076 0.000 0.743 46 K HN 0.553 nan 8.250 nan 0.000 0.458 47 E N 0.580 120.804 120.200 0.039 0.000 2.478 47 E HA -0.126 4.224 4.350 0.000 0.000 0.198 47 E C 1.263 177.875 176.600 0.020 0.000 1.046 47 E CA 0.634 57.051 56.400 0.028 0.000 0.870 47 E CB 0.244 29.960 29.700 0.027 0.000 0.818 47 E HN 0.339 nan 8.360 nan 0.000 0.527 48 Q N -0.604 119.208 119.800 0.020 0.000 2.280 48 Q HA 0.118 4.458 4.340 0.000 0.000 0.244 48 Q C 1.789 177.798 176.000 0.015 0.000 0.847 48 Q CA -0.190 55.621 55.803 0.013 0.000 0.945 48 Q CB 0.550 29.292 28.738 0.007 0.000 1.115 48 Q HN 0.154 nan 8.270 nan 0.000 0.513 49 L N 0.761 121.997 121.223 0.022 0.000 2.095 49 L HA -0.022 4.318 4.340 0.000 0.000 0.204 49 L C 1.672 178.554 176.870 0.020 0.000 1.080 49 L CA 1.813 56.667 54.840 0.023 0.000 0.759 49 L CB -0.547 41.531 42.059 0.032 0.000 0.914 49 L HN 0.183 nan 8.230 nan 0.000 0.439 50 T N 0.910 115.477 114.554 0.021 0.000 2.770 50 T HA -0.047 4.303 4.350 0.000 0.000 0.263 50 T C -0.521 174.187 174.700 0.014 0.000 1.039 50 T CA 1.129 63.240 62.100 0.018 0.000 1.142 50 T CB -0.996 67.883 68.868 0.018 0.000 0.868 50 T HN 0.235 nan 8.240 nan 0.000 0.435 51 P HA -0.076 nan 4.420 nan 0.000 0.216 51 P C 1.607 178.913 177.300 0.010 0.000 1.150 51 P CA 0.868 63.974 63.100 0.010 0.000 0.843 51 P CB -0.377 31.328 31.700 0.009 0.000 0.787 52 L N -3.533 117.696 121.223 0.011 0.000 2.275 52 L HA -0.032 4.308 4.340 0.000 0.000 0.215 52 L C 2.002 178.879 176.870 0.013 0.000 1.119 52 L CA 1.788 56.635 54.840 0.011 0.000 0.790 52 L CB -1.624 40.442 42.059 0.011 0.000 0.919 52 L HN -0.078 nan 8.230 nan 0.000 0.443 53 I N -0.670 119.908 120.570 0.013 0.000 2.761 53 I HA -0.060 4.110 4.170 0.000 0.000 0.261 53 I C 1.374 177.499 176.117 0.013 0.000 1.198 53 I CA 0.800 62.108 61.300 0.013 0.000 1.482 53 I CB -0.155 37.853 38.000 0.013 0.000 1.100 53 I HN 0.184 nan 8.210 nan 0.000 0.445 54 K N 0.466 120.874 120.400 0.012 0.000 2.455 54 K HA 0.119 4.439 4.320 0.000 0.000 0.206 54 K C 1.467 178.072 176.600 0.010 0.000 1.027 54 K CA -0.029 56.264 56.287 0.011 0.000 1.113 54 K CB 0.126 32.631 32.500 0.009 0.000 0.850 54 K HN 0.014 nan 8.250 nan 0.000 0.503 55 K N 1.068 121.475 120.400 0.011 0.000 2.032 55 K HA -0.120 4.200 4.320 0.000 0.000 0.209 55 K C 1.521 178.129 176.600 0.012 0.000 1.048 55 K CA 1.634 57.928 56.287 0.011 0.000 0.927 55 K CB -0.085 32.424 32.500 0.014 0.000 0.712 55 K HN 0.178 nan 8.250 nan 0.000 0.441 56 A N 0.600 123.433 122.820 0.021 0.000 2.259 56 A HA -0.008 4.312 4.320 0.000 0.000 0.212 56 A C 1.937 179.532 177.584 0.018 0.000 1.178 56 A CA 1.206 53.261 52.037 0.030 0.000 0.734 56 A CB -0.804 18.221 19.000 0.043 0.000 0.774 56 A HN 0.589 nan 8.150 nan 0.000 0.481 57 G N -1.263 107.540 108.800 0.006 0.000 2.432 57 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 57 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 57 G C 1.420 176.306 174.900 -0.024 0.000 1.135 57 G CA 1.587 46.684 45.100 -0.004 0.000 0.767 57 G HN 0.501 nan 8.290 nan 0.000 0.550 58 T N -1.371 113.163 114.554 -0.034 0.000 3.054 58 T HA 0.260 4.610 4.350 0.000 0.000 0.255 58 T C 1.461 176.097 174.700 -0.106 0.000 1.035 58 T CA 0.660 62.718 62.100 -0.069 0.000 0.941 58 T CB 0.257 69.091 68.868 -0.058 0.000 1.026 58 T HN 0.456 nan 8.240 nan 0.000 0.533 59 E N 0.020 120.186 120.200 -0.056 0.000 2.225 59 E HA 0.232 4.582 4.350 0.000 0.000 0.202 59 E C 1.751 178.387 176.600 0.059 0.000 0.987 59 E CA -0.054 56.331 56.400 -0.025 0.000 1.010 59 E CB -0.035 29.699 29.700 0.056 0.000 1.464 59 E HN 0.328 nan 8.360 nan 0.000 0.508 60 L N 1.156 122.467 121.223 0.147 0.000 2.109 60 L HA -0.091 4.249 4.340 0.000 0.000 0.207 60 L C 2.547 179.501 176.870 0.139 0.000 1.086 60 L CA 0.467 55.441 54.840 0.224 0.000 0.760 60 L CB -0.198 41.952 42.059 0.152 0.000 0.910 60 L HN 0.158 nan 8.230 nan 0.000 0.437 61 V N 0.354 120.300 119.914 0.053 0.000 2.392 61 V HA -0.281 3.839 4.120 0.000 0.000 0.249 61 V C 2.152 178.233 176.094 -0.021 0.000 1.059 61 V CA 1.879 64.194 62.300 0.026 0.000 1.051 61 V CB -0.730 31.097 31.823 0.007 0.000 0.658 61 V HN 0.506 nan 8.190 nan 0.000 0.455 62 N N -0.325 118.302 118.700 -0.121 0.000 2.216 62 N HA -0.048 4.692 4.740 0.000 0.000 0.183 62 N C 1.700 176.937 175.510 -0.454 0.000 1.017 62 N CA 1.249 54.132 53.050 -0.280 0.000 0.861 62 N CB -0.477 37.760 38.487 -0.417 0.000 0.986 62 N HN 0.497 nan 8.380 nan 0.000 0.428 63 F N 0.609 120.330 119.950 -0.382 0.000 2.134 63 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 63 F C 1.796 177.342 175.800 -0.424 0.000 1.097 63 F CA 0.357 58.036 58.000 -0.536 0.000 1.264 63 F CB -0.042 38.833 39.000 -0.208 0.000 1.001 63 F HN -0.028 nan 8.300 nan 0.000 0.479 64 L N -0.668 120.647 121.223 0.153 0.000 2.127 64 L HA -0.237 4.103 4.340 0.000 0.000 0.211 64 L C 2.553 179.521 176.870 0.164 0.000 1.089 64 L CA 1.549 56.534 54.840 0.241 0.000 0.757 64 L CB -1.181 40.988 42.059 0.184 0.000 0.899 64 L HN 0.056 nan 8.230 nan 0.000 0.434 65 S N -1.703 114.058 115.700 0.103 0.000 2.387 65 S HA -0.152 4.318 4.470 0.000 0.000 0.226 65 S C 2.092 176.822 174.600 0.217 0.000 1.026 65 S CA 0.827 59.119 58.200 0.153 0.000 0.972 65 S CB -0.252 63.047 63.200 0.165 0.000 0.814 65 S HN 0.519 nan 8.310 nan 0.000 0.477 66 Y N -0.318 119.883 120.300 -0.166 0.000 2.314 66 Y HA 0.044 4.594 4.550 0.000 0.000 0.293 66 Y C 1.196 177.026 175.900 -0.116 0.000 1.129 66 Y CA 0.362 58.338 58.100 -0.208 0.000 1.201 66 Y CB -0.164 38.084 38.460 -0.353 0.000 0.999 66 Y HN 0.258 nan 8.280 nan 0.000 0.541 67 F N -0.768 119.331 119.950 0.249 0.000 2.697 67 F HA 0.048 4.575 4.527 -0.000 0.000 0.297 67 F C 0.826 176.683 175.800 0.095 0.000 1.203 67 F CA -0.298 57.788 58.000 0.144 0.000 1.421 67 F CB 0.036 39.103 39.000 0.112 0.000 1.033 67 F HN -0.084 nan 8.300 nan 0.000 0.512 68 V N -1.983 118.061 119.914 0.218 0.000 3.332 68 V HA -0.009 4.111 4.120 0.000 0.000 0.263 68 V C 1.451 177.596 176.094 0.086 0.000 1.562 68 V CA 0.114 62.496 62.300 0.137 0.000 1.040 68 V CB 0.358 32.248 31.823 0.112 0.000 0.857 68 V HN 0.175 nan 8.190 nan 0.000 0.428 69 E N 0.830 121.070 120.200 0.068 0.000 2.002 69 E HA -0.009 4.341 4.350 0.000 0.000 0.196 69 E C 0.086 176.703 176.600 0.028 0.000 0.974 69 E CA 0.707 57.120 56.400 0.021 0.000 0.853 69 E CB -0.052 29.625 29.700 -0.038 0.000 0.808 69 E HN 0.202 nan 8.360 nan 0.000 0.492 70 L N 0.944 122.185 121.223 0.030 0.000 2.448 70 L HA 0.256 4.597 4.340 0.000 0.000 0.278 70 L C 0.222 177.129 176.870 0.060 0.000 1.201 70 L CA 0.544 55.405 54.840 0.035 0.000 1.036 70 L CB 0.560 42.636 42.059 0.028 0.000 1.325 70 L HN 0.321 nan 8.230 nan 0.000 0.441 71 G N 0.466 109.296 108.800 0.050 0.000 4.034 71 G HA2 0.333 4.294 3.960 0.000 0.000 0.243 71 G HA3 0.333 4.294 3.960 0.000 0.000 0.243 71 G C 0.053 174.976 174.900 0.039 0.000 3.856 71 G CA 0.087 45.218 45.100 0.052 0.000 0.558 71 G HN 0.387 nan 8.290 nan 0.000 0.231 72 T N -0.375 114.195 114.554 0.028 0.000 3.719 72 T HA 0.058 4.408 4.350 0.000 0.000 0.285 72 T C 1.974 176.683 174.700 0.016 0.000 0.963 72 T CA 0.399 62.512 62.100 0.021 0.000 1.154 72 T CB 0.168 69.048 68.868 0.020 0.000 1.123 72 T HN 0.202 nan 8.240 nan 0.000 0.448 73 Q N 0.924 120.733 119.800 0.014 0.000 2.084 73 Q HA 0.195 4.535 4.340 0.000 0.000 0.194 73 Q C -1.272 174.734 176.000 0.010 0.000 0.969 73 Q CA 0.516 56.325 55.803 0.011 0.000 0.829 73 Q CB -1.186 27.557 28.738 0.008 0.000 0.904 73 Q HN 0.407 nan 8.270 nan 0.000 0.464 74 P HA 0.108 nan 4.420 nan 0.000 0.272 74 P C -0.953 176.354 177.300 0.012 0.000 1.248 74 P CA 0.112 63.219 63.100 0.011 0.000 0.799 74 P CB 0.613 32.321 31.700 0.013 0.000 0.997 75 A N -0.622 122.204 122.820 0.010 0.000 4.834 75 A HA 0.602 4.922 4.320 0.000 0.000 0.203 75 A C 0.568 178.157 177.584 0.009 0.000 0.816 75 A CA 0.394 52.437 52.037 0.009 0.000 0.730 75 A CB 0.098 19.102 19.000 0.007 0.000 1.852 75 A HN 0.424 nan 8.150 nan 0.000 0.922 76 T N -1.212 113.346 114.554 0.007 0.000 3.174 76 T HA 0.332 4.682 4.350 0.000 0.000 0.252 76 T C 0.554 175.257 174.700 0.005 0.000 0.984 76 T CA 0.569 62.673 62.100 0.007 0.000 1.113 76 T CB 0.249 69.120 68.868 0.006 0.000 1.088 76 T HN 0.593 nan 8.240 nan 0.000 0.442 77 Q N 0.000 119.803 119.800 0.004 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 77 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481