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_H DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAEAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPA 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 0.001 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 1.084 121.484 120.400 -0.000 0.000 3.239 3 K HA -0.146 4.174 4.320 0.000 0.000 0.270 3 K C -0.163 176.437 176.600 -0.000 0.000 1.049 3 K CA 1.570 57.857 56.287 -0.001 0.000 0.769 3 K CB -2.431 30.068 32.500 -0.001 0.000 1.305 3 K HN 1.121 nan 8.250 nan 0.000 0.469 4 E N -1.395 118.805 120.200 0.000 0.000 2.280 4 E HA -0.238 4.112 4.350 0.000 0.000 0.315 4 E C -1.067 175.535 176.600 0.003 0.000 1.847 4 E CA 0.684 57.085 56.400 0.001 0.000 1.170 4 E CB -0.257 29.443 29.700 -0.001 0.000 0.678 4 E HN 0.469 nan 8.360 nan 0.000 0.344 5 P HA 0.076 nan 4.420 nan 0.000 0.343 5 P C 0.273 177.579 177.300 0.010 0.000 1.358 5 P CA -0.273 62.831 63.100 0.007 0.000 0.802 5 P CB 0.136 31.841 31.700 0.008 0.000 1.886 6 C N -0.171 119.136 119.300 0.013 0.000 2.894 6 C HA 0.395 4.855 4.460 0.000 0.000 0.430 6 C C 1.263 176.267 174.990 0.024 0.000 1.048 6 C CA -0.270 58.759 59.018 0.017 0.000 1.158 6 C CB -1.924 25.826 27.740 0.017 0.000 1.634 6 C HN 0.391 nan 8.230 nan 0.000 0.565 7 V N 1.274 121.202 119.914 0.024 0.000 3.110 7 V HA 0.085 4.205 4.120 0.000 0.000 0.233 7 V C 1.986 178.100 176.094 0.033 0.000 1.550 7 V CA 0.598 62.917 62.300 0.031 0.000 1.186 7 V CB 0.161 31.997 31.823 0.022 0.000 1.052 7 V HN 0.629 nan 8.190 nan 0.000 0.452 8 E N 1.425 121.637 120.200 0.021 0.000 2.150 8 E HA -0.129 4.221 4.350 0.000 0.000 0.193 8 E C 2.225 178.838 176.600 0.023 0.000 0.985 8 E CA 1.584 57.993 56.400 0.015 0.000 0.814 8 E CB -0.268 29.433 29.700 0.002 0.000 0.752 8 E HN 0.819 nan 8.360 nan 0.000 0.466 9 S N 0.819 116.534 115.700 0.026 0.000 2.402 9 S HA -0.053 4.417 4.470 0.000 0.000 0.229 9 S C 2.186 176.813 174.600 0.045 0.000 1.021 9 S CA 0.553 58.769 58.200 0.027 0.000 0.974 9 S CB -0.513 62.698 63.200 0.019 0.000 0.800 9 S HN 0.168 nan 8.310 nan 0.000 0.484 10 L N 1.174 122.440 121.223 0.071 0.000 2.217 10 L HA 0.013 4.353 4.340 0.000 0.000 0.211 10 L C 2.521 179.515 176.870 0.206 0.000 1.107 10 L CA 0.484 55.404 54.840 0.133 0.000 0.783 10 L CB -0.620 41.537 42.059 0.164 0.000 0.919 10 L HN 0.234 nan 8.230 nan 0.000 0.442 11 V N -0.313 119.683 119.914 0.137 0.000 2.307 11 V HA -0.239 3.881 4.120 0.000 0.000 0.245 11 V C 2.660 178.846 176.094 0.153 0.000 1.045 11 V CA 1.984 64.365 62.300 0.135 0.000 1.024 11 V CB -0.675 31.175 31.823 0.046 0.000 0.651 11 V HN 0.606 nan 8.190 nan 0.000 0.449 12 S N -0.198 115.559 115.700 0.095 0.000 2.402 12 S HA -0.261 4.209 4.470 0.000 0.000 0.229 12 S C 1.888 176.573 174.600 0.142 0.000 1.021 12 S CA 1.408 59.674 58.200 0.110 0.000 0.974 12 S CB -0.441 62.791 63.200 0.052 0.000 0.800 12 S HN 0.685 nan 8.310 nan 0.000 0.484 13 Q N 0.107 119.953 119.800 0.076 0.000 2.016 13 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 13 Q C 1.871 177.846 176.000 -0.043 0.000 0.978 13 Q CA 1.792 57.576 55.803 -0.032 0.000 0.833 13 Q CB -0.404 28.244 28.738 -0.149 0.000 0.895 13 Q HN 0.717 nan 8.270 nan 0.000 0.427 14 Y N -0.884 119.475 120.300 0.097 0.000 2.421 14 Y HA -0.194 4.356 4.550 -0.000 0.000 0.292 14 Y C 1.924 177.893 175.900 0.116 0.000 1.136 14 Y CA 0.631 58.790 58.100 0.100 0.000 1.255 14 Y CB -0.002 38.518 38.460 0.101 0.000 0.991 14 Y HN 0.151 nan 8.280 nan 0.000 0.552 15 F N 0.969 120.994 119.950 0.124 0.000 2.186 15 F HA -0.209 4.318 4.527 0.000 0.000 0.299 15 F C 2.042 177.839 175.800 -0.004 0.000 1.090 15 F CA 1.598 59.632 58.000 0.055 0.000 1.307 15 F CB -0.315 38.707 39.000 0.038 0.000 1.019 15 F HN 0.026 nan 8.300 nan 0.000 0.489 16 Q N -0.914 118.882 119.800 -0.008 0.000 2.187 16 Q HA -0.105 4.235 4.340 0.000 0.000 0.199 16 Q C 2.002 177.887 176.000 -0.191 0.000 0.957 16 Q CA 1.711 57.435 55.803 -0.131 0.000 0.857 16 Q CB -0.311 28.409 28.738 -0.030 0.000 0.929 16 Q HN 0.319 nan 8.270 nan 0.000 0.453 17 T N 0.733 115.212 114.554 -0.125 0.000 2.759 17 T HA -0.127 4.223 4.350 0.000 0.000 0.269 17 T C 2.029 176.458 174.700 -0.453 0.000 1.042 17 T CA 1.227 63.249 62.100 -0.129 0.000 1.140 17 T CB -0.224 68.680 68.868 0.061 0.000 0.864 17 T HN 0.061 nan 8.240 nan 0.000 0.455 18 V N 1.743 121.387 119.914 -0.450 0.000 2.332 18 V HA -0.207 3.913 4.120 0.000 0.000 0.248 18 V C 2.734 178.331 176.094 -0.829 0.000 1.055 18 V CA 2.136 63.998 62.300 -0.729 0.000 1.038 18 V CB -1.182 30.434 31.823 -0.344 0.000 0.651 18 V HN 0.539 nan 8.190 nan 0.000 0.450 19 T N -0.939 113.291 114.554 -0.540 0.000 2.942 19 T HA -0.118 4.232 4.350 0.000 0.000 0.265 19 T C 1.592 176.096 174.700 -0.328 0.000 1.062 19 T CA 1.182 63.053 62.100 -0.382 0.000 1.139 19 T CB -0.282 68.409 68.868 -0.294 0.000 0.883 19 T HN 0.486 nan 8.240 nan 0.000 0.468 20 D N 1.541 121.739 120.400 -0.336 0.000 2.088 20 D HA -0.112 4.528 4.640 0.000 0.000 0.191 20 D C 1.996 178.222 176.300 -0.124 0.000 0.992 20 D CA 1.518 55.405 54.000 -0.189 0.000 0.831 20 D CB -0.532 40.197 40.800 -0.119 0.000 0.973 20 D HN 0.682 nan 8.370 nan 0.000 0.447 21 Y N -0.271 120.014 120.300 -0.026 0.000 2.509 21 Y HA 0.223 4.773 4.550 0.000 0.000 0.293 21 Y C 2.224 178.112 175.900 -0.020 0.000 1.133 21 Y CA 0.701 58.791 58.100 -0.017 0.000 1.283 21 Y CB -0.766 37.690 38.460 -0.007 0.000 1.001 21 Y HN -0.126 nan 8.280 nan 0.000 0.555 22 G N 1.119 109.857 108.800 -0.104 0.000 2.443 22 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 22 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 22 G C 1.547 176.443 174.900 -0.007 0.000 1.131 22 G CA 0.514 45.602 45.100 -0.019 0.000 0.775 22 G HN 0.407 nan 8.290 nan 0.000 0.547 23 K N 0.459 120.838 120.400 -0.035 0.000 2.057 23 K HA -0.043 4.277 4.320 0.000 0.000 0.206 23 K C 2.082 178.688 176.600 0.009 0.000 1.050 23 K CA 1.446 57.721 56.287 -0.020 0.000 0.935 23 K CB -0.134 32.347 32.500 -0.032 0.000 0.715 23 K HN 0.223 nan 8.250 nan 0.000 0.439 24 D N 0.940 121.360 120.400 0.033 0.000 2.144 24 D HA -0.136 4.504 4.640 0.000 0.000 0.199 24 D C 1.715 178.038 176.300 0.038 0.000 0.984 24 D CA 0.946 54.970 54.000 0.039 0.000 0.834 24 D CB -0.008 40.827 40.800 0.058 0.000 0.955 24 D HN 0.081 nan 8.370 nan 0.000 0.465 25 L N -0.278 120.976 121.223 0.052 0.000 2.109 25 L HA -0.028 4.312 4.340 0.000 0.000 0.207 25 L C 2.282 179.167 176.870 0.025 0.000 1.086 25 L CA 0.691 55.557 54.840 0.043 0.000 0.760 25 L CB -0.297 41.801 42.059 0.065 0.000 0.910 25 L HN 0.091 nan 8.230 nan 0.000 0.437 26 M N -0.614 118.997 119.600 0.018 0.000 2.296 26 M HA -0.167 4.313 4.480 0.000 0.000 0.265 26 M C 1.970 178.274 176.300 0.005 0.000 1.064 26 M CA 1.510 56.815 55.300 0.007 0.000 1.109 26 M CB -0.295 32.303 32.600 -0.003 0.000 1.396 26 M HN 0.231 nan 8.290 nan 0.000 0.430 27 E N 0.487 120.692 120.200 0.008 0.000 2.150 27 E HA -0.149 4.201 4.350 0.000 0.000 0.193 27 E C 1.732 178.337 176.600 0.008 0.000 0.985 27 E CA 0.894 57.298 56.400 0.007 0.000 0.814 27 E CB 0.011 29.717 29.700 0.009 0.000 0.752 27 E HN 0.480 nan 8.360 nan 0.000 0.466 28 K N 0.371 120.778 120.400 0.010 0.000 2.366 28 K HA -0.020 4.300 4.320 0.000 0.000 0.198 28 K C 1.844 178.448 176.600 0.007 0.000 1.044 28 K CA 0.440 56.732 56.287 0.009 0.000 0.973 28 K CB 0.397 32.904 32.500 0.011 0.000 0.767 28 K HN 0.003 nan 8.250 nan 0.000 0.475 29 V N 1.183 121.100 119.914 0.006 0.000 2.725 29 V HA -0.105 4.015 4.120 0.000 0.000 0.247 29 V C 1.649 177.743 176.094 0.000 0.000 1.058 29 V CA 1.354 63.656 62.300 0.003 0.000 1.080 29 V CB -0.135 31.690 31.823 0.003 0.000 0.713 29 V HN 0.201 nan 8.190 nan 0.000 0.465 30 K N 0.884 121.284 120.400 0.000 0.000 2.361 30 K HA 0.001 4.321 4.320 0.000 0.000 0.196 30 K C 2.287 178.886 176.600 -0.002 0.000 1.039 30 K CA 1.079 57.364 56.287 -0.002 0.000 1.001 30 K CB -0.040 32.458 32.500 -0.003 0.000 0.795 30 K HN 0.591 nan 8.250 nan 0.000 0.495 31 S N 1.435 117.136 115.700 0.002 0.000 2.368 31 S HA -0.028 4.442 4.470 0.000 0.000 0.224 31 S C -1.035 173.566 174.600 0.002 0.000 1.029 31 S CA 0.485 58.687 58.200 0.004 0.000 0.988 31 S CB -1.243 61.961 63.200 0.007 0.000 0.838 31 S HN 0.026 nan 8.310 nan 0.000 0.462 32 P HA -0.074 nan 4.420 nan 0.000 0.220 32 P C 1.083 178.379 177.300 -0.006 0.000 1.144 32 P CA 1.274 64.373 63.100 -0.002 0.000 0.800 32 P CB -0.190 31.508 31.700 -0.003 0.000 0.772 33 E N -0.965 119.229 120.200 -0.010 0.000 2.204 33 E HA -0.084 4.266 4.350 0.000 0.000 0.194 33 E C 0.292 176.878 176.600 -0.024 0.000 0.989 33 E CA 0.891 57.280 56.400 -0.019 0.000 0.824 33 E CB -0.166 29.521 29.700 -0.022 0.000 0.756 33 E HN 0.272 nan 8.360 nan 0.000 0.477 34 L N -1.716 119.499 121.223 -0.012 0.000 2.869 34 L HA 0.346 4.686 4.340 0.000 0.000 0.320 34 L C -0.258 176.622 176.870 0.016 0.000 1.306 34 L CA -0.200 54.638 54.840 -0.005 0.000 0.731 34 L CB -0.255 41.794 42.059 -0.016 0.000 1.123 34 L HN -0.196 nan 8.230 nan 0.000 0.553 35 Q N 0.995 120.804 119.800 0.016 0.000 2.179 35 Q HA 0.831 5.171 4.340 0.000 0.000 0.174 35 Q C 0.545 176.565 176.000 0.033 0.000 1.044 35 Q CA -0.091 55.725 55.803 0.022 0.000 1.105 35 Q CB 1.253 30.000 28.738 0.014 0.000 1.213 35 Q HN 0.616 nan 8.270 nan 0.000 0.574 36 A N 0.408 123.247 122.820 0.031 0.000 2.448 36 A HA 0.033 4.353 4.320 0.000 0.000 0.239 36 A C 0.399 178.006 177.584 0.038 0.000 1.080 36 A CA 0.933 52.993 52.037 0.038 0.000 0.779 36 A CB -0.048 18.970 19.000 0.030 0.000 1.026 36 A HN 0.987 nan 8.150 nan 0.000 0.499 37 E N -1.776 118.453 120.200 0.048 0.000 3.916 37 E HA -0.294 4.056 4.350 0.000 0.000 0.331 37 E C 0.609 177.236 176.600 0.046 0.000 0.729 37 E CA 1.376 57.801 56.400 0.041 0.000 1.222 37 E CB -1.501 28.211 29.700 0.019 0.000 1.633 37 E HN 1.276 nan 8.360 nan 0.000 0.437 38 A N -0.081 122.780 122.820 0.069 0.000 1.786 38 A HA 0.187 4.507 4.320 0.000 0.000 0.208 38 A C 1.536 179.206 177.584 0.143 0.000 1.787 38 A CA 0.520 52.604 52.037 0.079 0.000 1.125 38 A CB -0.144 18.877 19.000 0.034 0.000 1.082 38 A HN 0.075 nan 8.150 nan 0.000 0.534 39 K N 1.240 121.710 120.400 0.117 0.000 2.097 39 K HA -0.119 4.201 4.320 0.000 0.000 0.205 39 K C 2.105 178.819 176.600 0.190 0.000 1.050 39 K CA 1.899 58.281 56.287 0.157 0.000 0.938 39 K CB -0.121 32.444 32.500 0.108 0.000 0.718 39 K HN 0.565 nan 8.250 nan 0.000 0.442 40 S N -0.171 115.616 115.700 0.145 0.000 2.402 40 S HA -0.239 4.231 4.470 0.000 0.000 0.233 40 S C 1.968 176.661 174.600 0.154 0.000 1.030 40 S CA 1.130 59.404 58.200 0.123 0.000 1.003 40 S CB -0.748 62.512 63.200 0.100 0.000 0.813 40 S HN 0.537 nan 8.310 nan 0.000 0.477 41 Y N 0.903 121.254 120.300 0.085 0.000 2.220 41 Y HA 0.067 4.617 4.550 0.000 0.000 0.291 41 Y C 2.039 178.015 175.900 0.127 0.000 1.129 41 Y CA 1.225 59.377 58.100 0.087 0.000 1.161 41 Y CB -0.380 38.131 38.460 0.084 0.000 0.997 41 Y HN 0.303 nan 8.280 nan 0.000 0.522 42 F N 0.857 120.822 119.950 0.026 0.000 2.234 42 F HA -0.138 4.389 4.527 0.000 0.000 0.299 42 F C 1.959 177.708 175.800 -0.085 0.000 1.087 42 F CA 1.657 59.627 58.000 -0.049 0.000 1.340 42 F CB 0.038 39.057 39.000 0.033 0.000 1.031 42 F HN 0.124 nan 8.300 nan 0.000 0.500 43 E N 0.142 120.312 120.200 -0.050 0.000 2.042 43 E HA -0.149 4.201 4.350 0.000 0.000 0.189 43 E C 2.001 178.502 176.600 -0.165 0.000 0.974 43 E CA 0.915 57.238 56.400 -0.128 0.000 0.806 43 E CB -0.125 29.566 29.700 -0.016 0.000 0.769 43 E HN 0.348 nan 8.360 nan 0.000 0.451 44 K N 1.006 121.334 120.400 -0.120 0.000 2.209 44 K HA -0.109 4.211 4.320 0.000 0.000 0.204 44 K C 2.412 178.897 176.600 -0.193 0.000 1.048 44 K CA 1.360 57.574 56.287 -0.122 0.000 0.940 44 K CB -0.094 32.367 32.500 -0.065 0.000 0.729 44 K HN 0.077 nan 8.250 nan 0.000 0.451 45 S N 1.551 117.064 115.700 -0.313 0.000 2.368 45 S HA -0.157 4.313 4.470 0.000 0.000 0.225 45 S C 1.794 176.240 174.600 -0.258 0.000 1.030 45 S CA 0.990 58.977 58.200 -0.354 0.000 0.999 45 S CB -0.167 62.724 63.200 -0.515 0.000 0.844 45 S HN 0.231 nan 8.310 nan 0.000 0.459 46 K N 1.263 121.490 120.400 -0.289 0.000 2.148 46 K HA 0.009 4.329 4.320 0.000 0.000 0.204 46 K C 1.861 178.365 176.600 -0.159 0.000 1.050 46 K CA 1.327 57.472 56.287 -0.237 0.000 0.942 46 K CB -0.165 32.159 32.500 -0.293 0.000 0.724 46 K HN 0.574 nan 8.250 nan 0.000 0.446 47 E N 0.526 120.639 120.200 -0.145 0.000 2.512 47 E HA -0.100 4.250 4.350 0.000 0.000 0.195 47 E C 1.194 177.744 176.600 -0.083 0.000 1.083 47 E CA 0.419 56.759 56.400 -0.099 0.000 0.873 47 E CB 0.250 29.900 29.700 -0.083 0.000 0.897 47 E HN 0.349 nan 8.360 nan 0.000 0.514 48 Q N -0.735 119.008 119.800 -0.096 0.000 2.342 48 Q HA 0.160 4.500 4.340 0.000 0.000 0.261 48 Q C 1.908 177.868 176.000 -0.067 0.000 0.841 48 Q CA -0.034 55.724 55.803 -0.074 0.000 0.969 48 Q CB 0.599 29.290 28.738 -0.079 0.000 1.136 48 Q HN 0.209 nan 8.270 nan 0.000 0.528 49 L N 0.065 121.237 121.223 -0.084 0.000 2.179 49 L HA -0.020 4.320 4.340 0.000 0.000 0.208 49 L C 1.998 178.833 176.870 -0.057 0.000 1.096 49 L CA 1.087 55.886 54.840 -0.069 0.000 0.779 49 L CB -0.309 41.700 42.059 -0.084 0.000 0.922 49 L HN 0.182 nan 8.230 nan 0.000 0.443 50 T N 0.033 114.548 114.554 -0.065 0.000 2.770 50 T HA -0.048 4.302 4.350 0.000 0.000 0.263 50 T C -0.467 174.207 174.700 -0.043 0.000 1.039 50 T CA 1.033 63.101 62.100 -0.053 0.000 1.142 50 T CB -0.992 67.840 68.868 -0.059 0.000 0.868 50 T HN 0.173 nan 8.240 nan 0.000 0.435 51 P HA -0.060 nan 4.420 nan 0.000 0.216 51 P C 1.639 178.922 177.300 -0.029 0.000 1.150 51 P CA 0.855 63.934 63.100 -0.035 0.000 0.837 51 P CB -0.368 31.311 31.700 -0.034 0.000 0.786 52 L N -3.491 117.716 121.223 -0.027 0.000 2.201 52 L HA -0.062 4.278 4.340 0.000 0.000 0.212 52 L C 2.106 178.966 176.870 -0.016 0.000 1.105 52 L CA 1.839 56.668 54.840 -0.019 0.000 0.775 52 L CB -1.654 40.395 42.059 -0.016 0.000 0.913 52 L HN -0.084 nan 8.230 nan 0.000 0.440 53 I N -0.402 120.155 120.570 -0.021 0.000 2.333 53 I HA -0.105 4.065 4.170 0.000 0.000 0.246 53 I C 2.030 178.135 176.117 -0.020 0.000 1.106 53 I CA 0.878 62.167 61.300 -0.018 0.000 1.411 53 I CB -0.200 37.787 38.000 -0.021 0.000 1.082 53 I HN 0.154 nan 8.210 nan 0.000 0.420 54 K N 0.946 121.331 120.400 -0.026 0.000 2.486 54 K HA -0.067 4.253 4.320 0.000 0.000 0.194 54 K C 1.777 178.357 176.600 -0.033 0.000 1.033 54 K CA 0.519 56.789 56.287 -0.029 0.000 1.004 54 K CB -0.203 32.279 32.500 -0.032 0.000 0.798 54 K HN 0.124 nan 8.250 nan 0.000 0.495 55 K N 0.357 120.740 120.400 -0.028 0.000 2.211 55 K HA -0.039 4.281 4.320 0.000 0.000 0.203 55 K C 1.671 178.248 176.600 -0.038 0.000 1.050 55 K CA 1.059 57.328 56.287 -0.030 0.000 0.945 55 K CB -0.018 32.472 32.500 -0.017 0.000 0.732 55 K HN 0.141 nan 8.250 nan 0.000 0.451 56 A N 0.505 123.308 122.820 -0.027 0.000 2.121 56 A HA -0.030 4.290 4.320 0.000 0.000 0.218 56 A C 2.098 179.650 177.584 -0.053 0.000 1.154 56 A CA 1.469 53.491 52.037 -0.026 0.000 0.679 56 A CB -0.695 18.301 19.000 -0.007 0.000 0.795 56 A HN 0.519 nan 8.150 nan 0.000 0.458 57 G N -1.339 107.425 108.800 -0.059 0.000 2.402 57 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 57 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 57 G C 1.576 176.406 174.900 -0.116 0.000 1.162 57 G CA 1.542 46.598 45.100 -0.073 0.000 0.777 57 G HN 0.467 nan 8.290 nan 0.000 0.539 58 T N -0.457 114.017 114.554 -0.133 0.000 3.113 58 T HA 0.149 4.499 4.350 0.000 0.000 0.256 58 T C 1.938 176.423 174.700 -0.359 0.000 1.131 58 T CA 1.211 63.194 62.100 -0.195 0.000 1.074 58 T CB 0.008 68.790 68.868 -0.142 0.000 0.944 58 T HN 0.484 nan 8.240 nan 0.000 0.516 59 E N 0.152 120.168 120.200 -0.306 0.000 2.075 59 E HA 0.192 4.542 4.350 0.000 0.000 0.193 59 E C 2.135 178.523 176.600 -0.354 0.000 0.950 59 E CA 0.257 56.408 56.400 -0.415 0.000 0.859 59 E CB -0.030 29.625 29.700 -0.075 0.000 0.846 59 E HN 0.321 nan 8.360 nan 0.000 0.467 60 L N 1.224 122.382 121.223 -0.109 0.000 1.976 60 L HA -0.174 4.166 4.340 0.000 0.000 0.209 60 L C 2.584 179.411 176.870 -0.072 0.000 1.071 60 L CA 0.949 55.779 54.840 -0.017 0.000 0.746 60 L CB -0.664 41.406 42.059 0.018 0.000 0.890 60 L HN 0.048 nan 8.230 nan 0.000 0.432 61 V N 0.358 120.212 119.914 -0.100 0.000 2.392 61 V HA -0.288 3.832 4.120 0.000 0.000 0.249 61 V C 2.198 178.212 176.094 -0.134 0.000 1.059 61 V CA 2.076 64.318 62.300 -0.096 0.000 1.051 61 V CB -0.870 30.900 31.823 -0.087 0.000 0.658 61 V HN 0.475 nan 8.190 nan 0.000 0.455 62 N N 0.154 118.720 118.700 -0.224 0.000 2.109 62 N HA -0.038 4.702 4.740 0.000 0.000 0.188 62 N C 1.735 177.198 175.510 -0.078 0.000 1.034 62 N CA 1.619 54.542 53.050 -0.211 0.000 0.846 62 N CB -0.557 37.700 38.487 -0.383 0.000 1.010 62 N HN 0.524 nan 8.380 nan 0.000 0.425 63 F N 0.222 120.084 119.950 -0.147 0.000 2.146 63 F HA -0.040 4.487 4.527 0.000 0.000 0.298 63 F C 1.720 176.956 175.800 -0.940 0.000 1.096 63 F CA 0.023 57.749 58.000 -0.457 0.000 1.275 63 F CB -0.153 38.586 39.000 -0.435 0.000 1.008 63 F HN -0.026 nan 8.300 nan 0.000 0.480 64 L N -0.213 120.801 121.223 -0.348 0.000 2.191 64 L HA -0.206 4.134 4.340 0.000 0.000 0.212 64 L C 2.575 179.392 176.870 -0.088 0.000 1.103 64 L CA 1.336 56.081 54.840 -0.158 0.000 0.769 64 L CB -1.150 40.949 42.059 0.067 0.000 0.908 64 L HN 0.068 nan 8.230 nan 0.000 0.438 65 S N -1.435 114.191 115.700 -0.123 0.000 2.355 65 S HA -0.207 4.263 4.470 0.000 0.000 0.222 65 S C 2.095 176.602 174.600 -0.156 0.000 1.031 65 S CA 1.097 59.209 58.200 -0.147 0.000 0.993 65 S CB -0.294 62.762 63.200 -0.241 0.000 0.859 65 S HN 0.473 nan 8.310 nan 0.000 0.453 66 Y N 0.521 120.749 120.300 -0.120 0.000 2.352 66 Y HA 0.075 4.625 4.550 0.000 0.000 0.292 66 Y C 1.937 177.902 175.900 0.108 0.000 1.136 66 Y CA 1.075 59.154 58.100 -0.035 0.000 1.227 66 Y CB -0.436 37.993 38.460 -0.050 0.000 0.991 66 Y HN 0.344 nan 8.280 nan 0.000 0.545 67 F N -1.710 118.356 119.950 0.192 0.000 2.234 67 F HA -0.198 4.329 4.527 0.000 0.000 0.299 67 F C 2.001 177.843 175.800 0.070 0.000 1.087 67 F CA 0.421 58.489 58.000 0.114 0.000 1.340 67 F CB -0.272 38.787 39.000 0.098 0.000 1.031 67 F HN -0.133 nan 8.300 nan 0.000 0.500 68 V N -0.273 119.775 119.914 0.224 0.000 2.649 68 V HA -0.159 3.961 4.120 0.000 0.000 0.248 68 V C 1.879 178.020 176.094 0.078 0.000 1.054 68 V CA 1.359 63.730 62.300 0.118 0.000 1.073 68 V CB -0.446 31.416 31.823 0.066 0.000 0.699 68 V HN 0.270 nan 8.190 nan 0.000 0.463 69 E N 0.498 120.735 120.200 0.062 0.000 2.017 69 E HA -0.185 4.165 4.350 0.000 0.000 0.193 69 E C 1.729 178.375 176.600 0.076 0.000 0.997 69 E CA 1.147 57.569 56.400 0.037 0.000 0.804 69 E CB -0.192 29.501 29.700 -0.012 0.000 0.757 69 E HN 0.342 nan 8.360 nan 0.000 0.448 70 L N 0.186 121.486 121.223 0.128 0.000 2.711 70 L HA 0.034 4.374 4.340 0.000 0.000 0.242 70 L C 1.675 178.599 176.870 0.091 0.000 1.153 70 L CA 0.837 55.747 54.840 0.117 0.000 0.898 70 L CB -0.019 42.130 42.059 0.150 0.000 1.044 70 L HN 0.144 nan 8.230 nan 0.000 0.437 71 G N -2.578 106.272 108.800 0.084 0.000 2.739 71 G HA2 -0.023 3.937 3.960 0.000 0.000 0.200 71 G HA3 -0.023 3.937 3.960 0.000 0.000 0.200 71 G C 1.375 176.301 174.900 0.043 0.000 1.069 71 G CA 0.498 45.634 45.100 0.061 0.000 0.768 71 G HN 0.262 nan 8.290 nan 0.000 0.565 72 T N 0.924 115.503 114.554 0.042 0.000 2.939 72 T HA 0.016 4.366 4.350 0.000 0.000 0.254 72 T C 2.368 177.082 174.700 0.023 0.000 1.041 72 T CA 0.877 62.994 62.100 0.028 0.000 1.142 72 T CB -0.034 68.847 68.868 0.022 0.000 0.874 72 T HN 0.185 nan 8.240 nan 0.000 0.452 73 Q N 0.748 120.564 119.800 0.027 0.000 2.061 73 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 73 Q C -0.296 175.717 176.000 0.022 0.000 0.984 73 Q CA 1.560 57.377 55.803 0.023 0.000 0.846 73 Q CB -1.218 27.537 28.738 0.028 0.000 0.902 73 Q HN 0.430 nan 8.270 nan 0.000 0.421 74 P HA -0.097 nan 4.420 nan 0.000 0.219 74 P C -0.185 177.125 177.300 0.016 0.000 1.146 74 P CA 1.214 64.327 63.100 0.022 0.000 0.808 74 P CB -0.001 31.714 31.700 0.024 0.000 0.779 75 A N 0.000 122.830 122.820 0.016 0.000 0.000 75 A HA 0.000 4.320 4.320 0.000 0.000 0.000 75 A CA 0.000 52.044 52.037 0.013 0.000 0.000 75 A CB 0.000 19.008 19.000 0.013 0.000 0.000 75 A HN 0.000 nan 8.150 nan 0.000 0.000