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 2xqe_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.609 176.600 0.015 0.000 0.000 2 K CA 0.000 56.300 56.287 0.021 0.000 0.000 2 K CB 0.000 32.516 32.500 0.027 0.000 0.000 3 L N 1.422 122.652 121.223 0.013 0.000 1.978 3 L HA -0.238 4.102 4.340 0.000 0.000 0.218 3 L C 1.324 178.199 176.870 0.008 0.000 1.075 3 L CA 2.514 57.360 54.840 0.010 0.000 0.767 3 L CB -0.439 41.625 42.059 0.008 0.000 0.890 3 L HN 0.297 nan 8.230 nan 0.000 0.434 4 S N -0.285 115.419 115.700 0.008 0.000 2.407 4 S HA -0.271 4.199 4.470 0.000 0.000 0.235 4 S C 1.529 176.133 174.600 0.007 0.000 1.036 4 S CA 1.960 60.164 58.200 0.007 0.000 1.013 4 S CB -0.468 62.736 63.200 0.007 0.000 0.820 4 S HN 0.714 nan 8.310 nan 0.000 0.476 5 E N 0.546 120.751 120.200 0.008 0.000 2.166 5 E HA 0.042 4.392 4.350 0.000 0.000 0.192 5 E C 1.871 178.474 176.600 0.006 0.000 0.967 5 E CA 0.605 57.010 56.400 0.007 0.000 0.840 5 E CB -0.456 29.250 29.700 0.009 0.000 0.795 5 E HN 0.319 nan 8.360 nan 0.000 0.470 6 V N 2.766 122.684 119.914 0.007 0.000 2.332 6 V HA -0.332 3.788 4.120 0.000 0.000 0.248 6 V C 2.701 178.798 176.094 0.005 0.000 1.055 6 V CA 2.608 64.912 62.300 0.006 0.000 1.038 6 V CB -0.916 30.912 31.823 0.008 0.000 0.651 6 V HN 0.369 nan 8.190 nan 0.000 0.450 7 R N 1.046 121.549 120.500 0.005 0.000 2.117 7 R HA -0.208 4.133 4.340 0.000 0.000 0.243 7 R C 2.162 178.464 176.300 0.003 0.000 1.143 7 R CA 1.838 57.941 56.100 0.004 0.000 0.968 7 R CB -0.609 29.693 30.300 0.004 0.000 0.863 7 R HN 0.390 nan 8.270 nan 0.000 0.444 8 K N 0.374 120.776 120.400 0.003 0.000 2.062 8 K HA -0.101 4.219 4.320 0.000 0.000 0.205 8 K C 2.257 178.859 176.600 0.002 0.000 1.051 8 K CA 1.562 57.850 56.287 0.003 0.000 0.941 8 K CB 0.007 32.509 32.500 0.003 0.000 0.719 8 K HN 0.127 nan 8.250 nan 0.000 0.440 9 Q N 0.795 120.597 119.800 0.003 0.000 2.226 9 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 9 Q C 1.873 177.874 176.000 0.002 0.000 0.975 9 Q CA 1.035 56.839 55.803 0.002 0.000 0.866 9 Q CB -0.000 28.739 28.738 0.002 0.000 0.915 9 Q HN 0.258 nan 8.270 nan 0.000 0.440 10 L N -0.127 121.097 121.223 0.002 0.000 2.072 10 L HA -0.150 4.190 4.340 0.000 0.000 0.205 10 L C 2.104 178.975 176.870 0.001 0.000 1.079 10 L CA 1.031 55.873 54.840 0.002 0.000 0.752 10 L CB -0.276 41.784 42.059 0.002 0.000 0.906 10 L HN 0.286 nan 8.230 nan 0.000 0.436 11 E N 0.171 120.372 120.200 0.002 0.000 2.012 11 E HA -0.276 4.074 4.350 0.000 0.000 0.197 11 E C 2.025 178.626 176.600 0.001 0.000 1.007 11 E CA 1.366 57.767 56.400 0.001 0.000 0.816 11 E CB -0.108 29.593 29.700 0.001 0.000 0.762 11 E HN 0.440 nan 8.360 nan 0.000 0.451 12 E N 0.024 120.225 120.200 0.001 0.000 2.267 12 E HA -0.189 4.161 4.350 0.000 0.000 0.197 12 E C 1.841 178.441 176.600 -0.000 0.000 0.998 12 E CA 0.626 57.026 56.400 0.000 0.000 0.830 12 E CB 0.012 29.712 29.700 -0.000 0.000 0.751 12 E HN 0.213 nan 8.360 nan 0.000 0.491 13 A N 0.973 123.794 122.820 0.000 0.000 1.854 13 A HA -0.098 4.222 4.320 0.000 0.000 0.214 13 A C 1.982 179.566 177.584 0.000 0.000 1.192 13 A CA 0.900 52.937 52.037 0.000 0.000 0.611 13 A CB -0.230 18.770 19.000 0.000 0.000 0.832 13 A HN 0.059 nan 8.150 nan 0.000 0.442 14 R N -0.071 120.430 120.500 0.000 0.000 2.328 14 R HA -0.066 4.274 4.340 0.000 0.000 0.207 14 R C 1.349 177.649 176.300 0.000 0.000 1.056 14 R CA 1.393 57.493 56.100 0.001 0.000 1.016 14 R CB -0.086 30.215 30.300 0.001 0.000 0.872 14 R HN 0.744 nan 8.270 nan 0.000 0.471 15 K N -0.622 119.778 120.400 0.000 0.000 2.374 15 K HA 0.129 4.449 4.320 0.000 0.000 0.202 15 K C 0.367 176.967 176.600 -0.000 0.000 1.040 15 K CA -0.002 56.285 56.287 -0.000 0.000 1.085 15 K CB 0.452 32.952 32.500 -0.000 0.000 0.873 15 K HN 0.001 nan 8.250 nan 0.000 0.539 16 L N 3.829 125.052 121.223 -0.001 0.000 2.416 16 L HA 0.058 4.398 4.340 0.000 0.000 0.243 16 L C -0.191 176.678 176.870 -0.001 0.000 1.373 16 L CA -0.295 54.545 54.840 -0.001 0.000 1.227 16 L CB -1.120 40.938 42.059 -0.001 0.000 1.428 16 L HN 0.482 nan 8.230 nan 0.000 0.425 17 S N 1.108 116.808 115.700 -0.001 0.000 2.520 17 S HA -0.230 4.240 4.470 0.000 0.000 0.629 17 S C -1.746 172.853 174.600 -0.001 0.000 3.381 17 S CA 0.496 58.696 58.200 -0.001 0.000 3.712 17 S CB -1.810 61.389 63.200 -0.001 0.000 0.360 17 S HN 0.471 nan 8.310 nan 0.000 1.727 18 P HA 0.315 nan 4.420 nan 0.000 0.189 18 P C 1.565 178.864 177.300 -0.001 0.000 1.123 18 P CA 0.739 63.839 63.100 -0.001 0.000 0.859 18 P CB -0.349 31.351 31.700 -0.001 0.000 0.717 19 V N 0.989 120.902 119.914 -0.001 0.000 2.511 19 V HA -0.226 3.894 4.120 0.000 0.000 0.257 19 V C 2.714 178.807 176.094 -0.002 0.000 1.088 19 V CA 2.475 64.774 62.300 -0.001 0.000 1.098 19 V CB -1.531 30.292 31.823 -0.001 0.000 0.674 19 V HN 0.298 nan 8.190 nan 0.000 0.470 20 E N -0.147 120.052 120.200 -0.002 0.000 2.285 20 E HA -0.107 4.243 4.350 0.000 0.000 0.194 20 E C 1.997 178.595 176.600 -0.002 0.000 0.997 20 E CA 0.772 57.171 56.400 -0.002 0.000 0.845 20 E CB -0.221 29.478 29.700 -0.002 0.000 0.782 20 E HN 0.572 nan 8.360 nan 0.000 0.491 21 L N 0.367 121.589 121.223 -0.002 0.000 2.093 21 L HA -0.176 4.164 4.340 0.000 0.000 0.208 21 L C 2.070 178.939 176.870 -0.002 0.000 1.085 21 L CA 1.535 56.374 54.840 -0.002 0.000 0.755 21 L CB -0.245 41.814 42.059 -0.001 0.000 0.904 21 L HN 0.259 nan 8.230 nan 0.000 0.435 22 E N 0.161 120.360 120.200 -0.002 0.000 2.012 22 E HA -0.277 4.073 4.350 0.000 0.000 0.197 22 E C 2.003 178.602 176.600 -0.002 0.000 1.007 22 E CA 1.422 57.821 56.400 -0.001 0.000 0.816 22 E CB -0.165 29.534 29.700 -0.001 0.000 0.762 22 E HN 0.414 nan 8.360 nan 0.000 0.451 23 K N 0.830 121.228 120.400 -0.003 0.000 2.360 23 K HA -0.118 4.202 4.320 0.000 0.000 0.201 23 K C 2.166 178.763 176.600 -0.005 0.000 1.046 23 K CA 0.602 56.887 56.287 -0.004 0.000 0.940 23 K CB -0.114 32.383 32.500 -0.005 0.000 0.748 23 K HN 0.166 nan 8.250 nan 0.000 0.465 24 L N 0.322 121.542 121.223 -0.004 0.000 2.044 24 L HA -0.140 4.200 4.340 0.000 0.000 0.205 24 L C 2.031 178.898 176.870 -0.005 0.000 1.075 24 L CA 1.080 55.917 54.840 -0.005 0.000 0.747 24 L CB -0.011 42.046 42.059 -0.004 0.000 0.903 24 L HN -0.039 nan 8.230 nan 0.000 0.435 25 V N -0.040 119.872 119.914 -0.003 0.000 2.488 25 V HA -0.168 3.952 4.120 0.000 0.000 0.246 25 V C 2.331 178.424 176.094 -0.003 0.000 1.046 25 V CA 1.356 63.655 62.300 -0.002 0.000 1.053 25 V CB -0.627 31.195 31.823 -0.001 0.000 0.679 25 V HN 0.439 nan 8.190 nan 0.000 0.458 26 R N -0.092 120.406 120.500 -0.003 0.000 2.362 26 R HA -0.103 4.237 4.340 0.000 0.000 0.204 26 R C 1.640 177.935 176.300 -0.008 0.000 1.088 26 R CA 0.959 57.056 56.100 -0.004 0.000 1.121 26 R CB -0.003 30.295 30.300 -0.004 0.000 0.954 26 R HN 0.643 nan 8.270 nan 0.000 0.478 27 E N -1.409 118.785 120.200 -0.008 0.000 2.614 27 E HA 0.022 4.372 4.350 0.000 0.000 0.201 27 E C 0.905 177.498 176.600 -0.013 0.000 0.889 27 E CA -0.298 56.094 56.400 -0.013 0.000 1.564 27 E CB 0.401 30.094 29.700 -0.012 0.000 1.623 27 E HN -0.011 nan 8.360 nan 0.000 0.898 28 K N 1.255 121.649 120.400 -0.009 0.000 2.362 28 K HA -0.021 4.299 4.320 0.000 0.000 0.200 28 K C 1.678 178.274 176.600 -0.007 0.000 1.046 28 K CA 0.617 56.899 56.287 -0.009 0.000 0.952 28 K CB 0.173 32.670 32.500 -0.006 0.000 0.753 28 K HN 0.019 nan 8.250 nan 0.000 0.466 29 K N 0.410 120.807 120.400 -0.005 0.000 2.062 29 K HA -0.097 4.223 4.320 0.000 0.000 0.205 29 K C 1.999 178.597 176.600 -0.004 0.000 1.051 29 K CA 0.675 56.962 56.287 0.001 0.000 0.941 29 K CB -0.205 32.297 32.500 0.004 0.000 0.719 29 K HN 0.142 nan 8.250 nan 0.000 0.440 30 R N 1.347 121.837 120.500 -0.018 0.000 2.170 30 R HA -0.147 4.193 4.340 0.000 0.000 0.242 30 R C 1.541 177.817 176.300 -0.041 0.000 1.145 30 R CA 1.374 57.452 56.100 -0.038 0.000 0.984 30 R CB 0.140 30.413 30.300 -0.045 0.000 0.869 30 R HN 0.064 nan 8.270 nan 0.000 0.455 31 E N 0.497 120.682 120.200 -0.025 0.000 2.250 31 E HA -0.093 4.257 4.350 0.000 0.000 0.192 31 E C 1.885 178.484 176.600 -0.002 0.000 0.986 31 E CA 0.360 56.747 56.400 -0.021 0.000 0.849 31 E CB -0.040 29.648 29.700 -0.020 0.000 0.797 31 E HN 0.420 nan 8.360 nan 0.000 0.482 32 L N 0.630 121.857 121.223 0.007 0.000 2.046 32 L HA -0.150 4.190 4.340 0.000 0.000 0.208 32 L C 2.498 179.403 176.870 0.059 0.000 1.077 32 L CA 1.241 56.096 54.840 0.025 0.000 0.747 32 L CB -0.104 41.968 42.059 0.023 0.000 0.896 32 L HN 0.145 nan 8.230 nan 0.000 0.432 33 M N -0.416 119.222 119.600 0.062 0.000 2.073 33 M HA -0.215 4.265 4.480 0.000 0.000 0.259 33 M C 2.077 178.471 176.300 0.158 0.000 1.079 33 M CA 2.082 57.467 55.300 0.143 0.000 1.131 33 M CB -0.323 32.319 32.600 0.069 0.000 1.316 33 M HN 0.104 nan 8.290 nan 0.000 0.415 34 E N 0.644 120.815 120.200 -0.049 0.000 2.208 34 E HA -0.244 4.106 4.350 0.000 0.000 0.202 34 E C 1.898 178.535 176.600 0.062 0.000 1.014 34 E CA 1.853 58.196 56.400 -0.096 0.000 0.819 34 E CB -0.629 29.010 29.700 -0.103 0.000 0.735 34 E HN 0.593 nan 8.360 nan 0.000 0.469 35 L N 1.192 122.458 121.223 0.072 0.000 2.023 35 L HA -0.106 4.234 4.340 0.000 0.000 0.205 35 L C 2.269 179.207 176.870 0.114 0.000 1.073 35 L CA 2.383 57.264 54.840 0.070 0.000 0.745 35 L CB -0.907 41.170 42.059 0.030 0.000 0.900 35 L HN 0.302 nan 8.230 nan 0.000 0.435 36 R N -1.492 119.096 120.500 0.147 0.000 2.193 36 R HA -0.181 4.159 4.340 0.000 0.000 0.229 36 R C 2.020 178.390 176.300 0.117 0.000 1.110 36 R CA 1.291 57.456 56.100 0.109 0.000 0.988 36 R CB -0.830 29.516 30.300 0.077 0.000 0.871 36 R HN 0.219 nan 8.270 nan 0.000 0.458 37 F N 2.041 121.988 119.950 -0.005 0.000 2.074 37 F HA -0.031 4.496 4.527 -0.000 0.000 0.293 37 F C 2.484 178.282 175.800 -0.003 0.000 1.116 37 F CA 1.214 59.211 58.000 -0.004 0.000 1.212 37 F CB -0.418 38.579 39.000 -0.004 0.000 0.998 37 F HN -0.082 nan 8.300 nan 0.000 0.471 38 Q N -0.095 119.831 119.800 0.210 0.000 2.515 38 Q HA -0.074 4.266 4.340 0.000 0.000 0.215 38 Q C 1.963 178.002 176.000 0.065 0.000 0.983 38 Q CA 1.023 56.891 55.803 0.107 0.000 0.905 38 Q CB -0.711 28.070 28.738 0.072 0.000 0.961 38 Q HN 0.449 nan 8.270 nan 0.000 0.503 39 A N -0.658 122.196 122.820 0.057 0.000 2.169 39 A HA 0.105 4.425 4.320 0.000 0.000 0.210 39 A C 2.190 179.774 177.584 0.001 0.000 1.168 39 A CA 0.342 52.394 52.037 0.025 0.000 0.813 39 A CB 0.315 19.328 19.000 0.022 0.000 0.861 39 A HN 0.206 nan 8.150 nan 0.000 0.481 40 S N 0.526 116.216 115.700 -0.017 0.000 2.377 40 S HA -0.079 4.391 4.470 0.000 0.000 0.223 40 S C 1.923 176.508 174.600 -0.025 0.000 1.030 40 S CA 1.150 59.319 58.200 -0.051 0.000 0.970 40 S CB -0.606 62.517 63.200 -0.129 0.000 0.830 40 S HN 0.744 nan 8.310 nan 0.000 0.473 41 I N 0.011 120.581 120.570 0.000 0.000 2.069 41 I HA -0.007 4.163 4.170 0.000 0.000 0.237 41 I C 1.908 178.028 176.117 0.006 0.000 1.053 41 I CA 1.937 63.243 61.300 0.009 0.000 1.311 41 I CB -0.727 37.290 38.000 0.028 0.000 1.030 41 I HN 0.396 nan 8.210 nan 0.000 0.398 42 G N -0.539 108.267 108.800 0.010 0.000 3.819 42 G HA2 -0.063 3.897 3.960 0.000 0.000 0.210 42 G HA3 -0.063 3.897 3.960 0.000 0.000 0.210 42 G C 0.369 175.277 174.900 0.014 0.000 1.018 42 G CA 0.185 45.290 45.100 0.009 0.000 0.882 42 G HN 0.522 nan 8.290 nan 0.000 0.377 43 Q N -0.218 119.593 119.800 0.018 0.000 2.204 43 Q HA 0.654 4.994 4.340 0.000 0.000 0.175 43 Q C 0.598 176.612 176.000 0.024 0.000 1.020 43 Q CA -0.451 55.364 55.803 0.020 0.000 1.078 43 Q CB 0.539 29.288 28.738 0.019 0.000 1.228 43 Q HN 0.593 nan 8.270 nan 0.000 0.550 44 L N 0.525 121.763 121.223 0.025 0.000 3.781 44 L HA -0.244 4.096 4.340 0.000 0.000 0.426 44 L C -0.328 176.559 176.870 0.028 0.000 1.197 44 L CA 0.905 55.760 54.840 0.026 0.000 0.907 44 L CB -2.151 39.924 42.059 0.027 0.000 1.812 44 L HN 0.442 nan 8.230 nan 0.000 0.956 45 S N -0.967 114.752 115.700 0.031 0.000 3.158 45 S HA 0.577 5.047 4.470 0.000 0.000 0.215 45 S C 0.195 174.828 174.600 0.054 0.000 1.359 45 S CA -0.809 57.413 58.200 0.036 0.000 0.974 45 S CB 0.947 64.164 63.200 0.028 0.000 1.336 45 S HN 0.236 nan 8.310 nan 0.000 0.488 46 Q N 2.726 122.567 119.800 0.068 0.000 2.674 46 Q HA 0.347 4.687 4.340 0.000 0.000 0.249 46 Q C 0.363 176.464 176.000 0.170 0.000 1.011 46 Q CA -0.551 55.338 55.803 0.143 0.000 0.734 46 Q CB 0.639 29.483 28.738 0.177 0.000 1.201 46 Q HN 0.488 nan 8.270 nan 0.000 0.498 47 N N 2.584 121.390 118.700 0.176 0.000 2.067 47 N HA -0.321 4.419 4.740 0.000 0.000 0.181 47 N C 1.443 177.056 175.510 0.172 0.000 0.943 47 N CA 2.439 55.580 53.050 0.152 0.000 0.885 47 N CB -0.974 37.587 38.487 0.122 0.000 1.036 47 N HN 0.743 nan 8.380 nan 0.000 0.799 48 H N 0.997 120.071 119.070 0.007 0.000 2.365 48 H HA -0.218 4.338 4.556 0.000 0.000 0.279 48 H C 1.621 176.954 175.328 0.008 0.000 1.141 48 H CA 2.229 58.281 56.048 0.007 0.000 1.135 48 H CB -0.968 28.797 29.762 0.006 0.000 1.356 48 H HN 0.190 nan 8.280 nan 0.000 0.465 49 K N 0.718 120.834 120.400 -0.473 0.000 2.160 49 K HA -0.095 4.225 4.320 0.000 0.000 0.206 49 K C 2.409 178.937 176.600 -0.119 0.000 1.047 49 K CA 1.341 57.430 56.287 -0.330 0.000 0.930 49 K CB -0.310 31.995 32.500 -0.325 0.000 0.720 49 K HN 0.327 nan 8.250 nan 0.000 0.450 50 I N 1.044 121.579 120.570 -0.060 0.000 2.094 50 I HA -0.271 3.899 4.170 0.000 0.000 0.234 50 I C 2.410 178.526 176.117 -0.002 0.000 1.063 50 I CA 1.545 62.836 61.300 -0.014 0.000 1.328 50 I CB -0.627 37.378 38.000 0.008 0.000 1.058 50 I HN 0.180 nan 8.210 nan 0.000 0.400 51 R N 0.337 120.844 120.500 0.012 0.000 2.237 51 R HA -0.084 4.256 4.340 0.000 0.000 0.219 51 R C 1.405 177.712 176.300 0.012 0.000 1.080 51 R CA 1.304 57.413 56.100 0.016 0.000 0.995 51 R CB -0.696 29.620 30.300 0.025 0.000 0.875 51 R HN 0.335 nan 8.270 nan 0.000 0.462 52 D N 1.483 121.886 120.400 0.004 0.000 2.084 52 D HA -0.134 4.506 4.640 0.000 0.000 0.196 52 D C 1.922 178.219 176.300 -0.006 0.000 0.985 52 D CA 1.069 55.069 54.000 0.000 0.000 0.826 52 D CB -0.092 40.698 40.800 -0.015 0.000 0.978 52 D HN 0.227 nan 8.370 nan 0.000 0.456 53 L N 0.769 121.983 121.223 -0.015 0.000 2.275 53 L HA -0.149 4.191 4.340 0.000 0.000 0.215 53 L C 2.266 179.135 176.870 -0.002 0.000 1.119 53 L CA 0.942 55.775 54.840 -0.011 0.000 0.790 53 L CB 0.041 42.092 42.059 -0.014 0.000 0.919 53 L HN -0.056 nan 8.230 nan 0.000 0.443 54 K N -0.092 120.309 120.400 0.002 0.000 1.974 54 K HA -0.157 4.163 4.320 0.000 0.000 0.211 54 K C 2.166 178.769 176.600 0.006 0.000 1.039 54 K CA 1.120 57.410 56.287 0.006 0.000 0.947 54 K CB -0.094 32.411 32.500 0.009 0.000 0.735 54 K HN 0.151 nan 8.250 nan 0.000 0.441 55 R N 0.623 121.127 120.500 0.007 0.000 2.139 55 R HA -0.174 4.166 4.340 0.000 0.000 0.243 55 R C 2.493 178.797 176.300 0.005 0.000 1.145 55 R CA 1.394 57.498 56.100 0.007 0.000 0.976 55 R CB -0.221 30.084 30.300 0.009 0.000 0.866 55 R HN 0.408 nan 8.270 nan 0.000 0.449 56 Q N 0.436 120.238 119.800 0.004 0.000 2.045 56 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 56 Q C 2.192 178.193 176.000 0.002 0.000 0.991 56 Q CA 1.365 57.169 55.803 0.002 0.000 0.851 56 Q CB -0.131 28.607 28.738 -0.001 0.000 0.911 56 Q HN 0.350 nan 8.270 nan 0.000 0.418 57 I N 0.514 121.085 120.570 0.002 0.000 2.264 57 I HA -0.264 3.906 4.170 0.000 0.000 0.248 57 I C 2.343 178.462 176.117 0.003 0.000 1.111 57 I CA 1.222 62.523 61.300 0.003 0.000 1.382 57 I CB -1.655 36.348 38.000 0.004 0.000 1.060 57 I HN 0.060 nan 8.210 nan 0.000 0.418 58 A N 2.566 125.388 122.820 0.004 0.000 1.827 58 A HA -0.237 4.083 4.320 0.000 0.000 0.215 58 A C 2.468 180.054 177.584 0.003 0.000 1.212 58 A CA 2.232 54.271 52.037 0.004 0.000 0.624 58 A CB -0.927 18.076 19.000 0.005 0.000 0.853 58 A HN 0.470 nan 8.150 nan 0.000 0.450 59 R N -0.183 120.319 120.500 0.003 0.000 2.133 59 R HA -0.148 4.192 4.340 0.000 0.000 0.247 59 R C 2.040 178.342 176.300 0.002 0.000 1.151 59 R CA 1.741 57.842 56.100 0.003 0.000 0.971 59 R CB -1.041 29.261 30.300 0.003 0.000 0.866 59 R HN 0.470 nan 8.270 nan 0.000 0.447 60 L N 0.973 122.197 121.223 0.002 0.000 2.043 60 L HA -0.190 4.150 4.340 0.000 0.000 0.212 60 L C 2.628 179.499 176.870 0.001 0.000 1.075 60 L CA 1.414 56.255 54.840 0.001 0.000 0.752 60 L CB -0.295 41.764 42.059 0.001 0.000 0.891 60 L HN 0.233 nan 8.230 nan 0.000 0.432 61 L N -1.568 119.656 121.223 0.002 0.000 2.044 61 L HA -0.168 4.172 4.340 0.000 0.000 0.205 61 L C 2.565 179.437 176.870 0.002 0.000 1.075 61 L CA 1.419 56.260 54.840 0.002 0.000 0.747 61 L CB -0.976 41.085 42.059 0.003 0.000 0.903 61 L HN 0.246 nan 8.230 nan 0.000 0.435 62 T N 0.067 114.622 114.554 0.002 0.000 2.620 62 T HA -0.255 4.095 4.350 0.000 0.000 0.267 62 T C 1.958 176.659 174.700 0.002 0.000 1.044 62 T CA 1.858 63.959 62.100 0.002 0.000 1.161 62 T CB -0.508 68.362 68.868 0.003 0.000 0.862 62 T HN 0.052 nan 8.240 nan 0.000 0.438 63 V N 1.408 121.323 119.914 0.002 0.000 2.237 63 V HA -0.127 3.993 4.120 0.000 0.000 0.245 63 V C 2.427 178.521 176.094 0.001 0.000 1.046 63 V CA 1.764 64.065 62.300 0.001 0.000 1.007 63 V CB -0.710 31.113 31.823 0.001 0.000 0.638 63 V HN 0.445 nan 8.190 nan 0.000 0.445 64 L N -0.019 121.204 121.223 0.001 0.000 2.270 64 L HA -0.267 4.073 4.340 0.000 0.000 0.217 64 L C 2.094 178.965 176.870 0.001 0.000 1.107 64 L CA 1.917 56.757 54.840 0.001 0.000 0.772 64 L CB -0.285 41.774 42.059 0.001 0.000 0.902 64 L HN 0.443 nan 8.230 nan 0.000 0.439 65 N N -0.033 118.668 118.700 0.001 0.000 2.178 65 N HA -0.199 4.541 4.740 0.000 0.000 0.189 65 N C 1.671 177.181 175.510 0.001 0.000 1.048 65 N CA 1.498 54.549 53.050 0.001 0.000 0.855 65 N CB -0.147 38.341 38.487 0.002 0.000 1.028 65 N HN 0.451 nan 8.380 nan 0.000 0.441 66 E N 0.649 120.849 120.200 0.001 0.000 2.187 66 E HA -0.282 4.068 4.350 0.000 0.000 0.199 66 E C 1.457 178.057 176.600 0.001 0.000 1.004 66 E CA 1.236 57.637 56.400 0.001 0.000 0.813 66 E CB -0.215 29.486 29.700 0.001 0.000 0.736 66 E HN 0.340 nan 8.360 nan 0.000 0.468 67 K N 0.709 121.109 120.400 0.001 0.000 2.007 67 K HA -0.001 4.319 4.320 0.000 0.000 0.206 67 K C 1.587 178.188 176.600 0.001 0.000 1.047 67 K CA 0.435 56.722 56.287 0.001 0.000 0.937 67 K CB -0.066 32.434 32.500 0.000 0.000 0.718 67 K HN -0.049 nan 8.250 nan 0.000 0.438 68 R N 1.610 122.110 120.500 0.001 0.000 4.828 68 R HA -0.018 4.322 4.340 0.000 0.000 0.167 68 R C 0.156 176.457 176.300 0.001 0.000 2.071 68 R CA 0.460 56.560 56.100 0.001 0.000 1.630 68 R CB -0.148 30.152 30.300 0.001 0.000 1.359 68 R HN 0.172 nan 8.270 nan 0.000 0.834 69 R N -0.872 119.628 120.500 0.001 0.000 2.425 69 R HA 0.010 4.350 4.340 0.000 0.000 0.299 69 R C 0.491 176.792 176.300 0.001 0.000 0.830 69 R CA 0.092 56.192 56.100 0.001 0.000 1.052 69 R CB 0.610 30.911 30.300 0.001 0.000 1.747 69 R HN 0.337 nan 8.270 nan 0.000 0.472 70 Q N -1.019 118.781 119.800 0.001 0.000 1.719 70 Q HA 0.246 4.586 4.340 0.000 0.000 0.171 70 Q C -0.643 175.357 176.000 0.000 0.000 0.727 70 Q CA -0.392 55.411 55.803 0.000 0.000 0.786 70 Q CB 0.497 29.236 28.738 0.000 0.000 1.209 70 Q HN -0.069 nan 8.270 nan 0.000 0.383 71 N N 0.882 119.582 118.700 0.000 0.000 2.410 71 N HA 0.772 5.512 4.740 0.000 0.000 0.287 71 N C -1.290 174.220 175.510 0.000 0.000 1.044 71 N CA 0.319 53.370 53.050 0.000 0.000 0.881 71 N CB 2.306 40.794 38.487 0.000 0.000 1.405 71 N HN 0.363 nan 8.380 nan 0.000 0.490 72 A N 0.000 122.820 122.820 0.000 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 0.000 0.000 0.000 72 A CB 0.000 19.000 19.000 0.000 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000