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 1no4_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLKPEEHEDI LNKLLDPELA QSERTEALQQ LRVNYGSFVS EYNDLTKSHE DATA SEQUENCE KLAAEKDDLI VSNSKLFRQI GLTEKQE 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 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.154 177.300 -0.244 0.000 0.000 2 P CA 0.000 62.846 63.100 -0.423 0.000 0.000 2 P CB 0.000 31.562 31.700 -0.229 0.000 0.000 3 L N 2.005 123.138 121.223 -0.150 0.000 2.499 3 L HA 0.102 4.442 4.340 -0.000 0.000 0.273 3 L C 0.794 177.642 176.870 -0.038 0.000 1.195 3 L CA -0.022 54.799 54.840 -0.033 0.000 0.882 3 L CB 0.373 42.480 42.059 0.080 0.000 1.133 3 L HN 0.058 nan 8.230 nan 0.000 0.483 4 K N 5.891 126.283 120.400 -0.014 0.000 2.382 4 K HA 0.062 4.382 4.320 -0.000 0.000 0.275 4 K C -1.778 174.845 176.600 0.038 0.000 1.009 4 K CA -1.263 55.021 56.287 -0.005 0.000 0.970 4 K CB 1.291 33.791 32.500 0.001 0.000 0.934 4 K HN 0.207 nan 8.250 nan 0.000 0.479 5 P HA -0.177 nan 4.420 nan 0.000 0.217 5 P C 0.372 177.728 177.300 0.094 0.000 1.151 5 P CA 1.564 64.696 63.100 0.053 0.000 0.849 5 P CB 0.242 31.961 31.700 0.032 0.000 0.787 6 E N -0.552 119.686 120.200 0.064 0.000 2.106 6 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 6 E C 1.887 178.527 176.600 0.067 0.000 0.984 6 E CA 0.883 57.318 56.400 0.059 0.000 0.806 6 E CB -0.304 29.417 29.700 0.035 0.000 0.750 6 E HN 0.479 nan 8.360 nan 0.000 0.458 7 E N 0.081 120.323 120.200 0.071 0.000 2.107 7 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 7 E C 2.143 178.800 176.600 0.096 0.000 0.982 7 E CA 0.682 57.121 56.400 0.065 0.000 0.809 7 E CB -0.131 29.600 29.700 0.052 0.000 0.756 7 E HN 0.323 nan 8.360 nan 0.000 0.459 8 H N 1.074 120.160 119.070 0.027 0.000 2.363 8 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 8 H C 2.001 177.348 175.328 0.030 0.000 1.074 8 H CA 1.588 57.660 56.048 0.039 0.000 1.354 8 H CB 0.445 30.245 29.762 0.063 0.000 1.397 8 H HN 0.053 nan 8.280 nan 0.000 0.516 9 E N 0.960 121.258 120.200 0.163 0.000 2.110 9 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 9 E C 1.652 178.255 176.600 0.005 0.000 0.988 9 E CA 1.525 57.974 56.400 0.081 0.000 0.804 9 E CB -0.259 29.496 29.700 0.093 0.000 0.745 9 E HN 0.452 nan 8.360 nan 0.000 0.458 10 D N -0.275 120.132 120.400 0.011 0.000 2.123 10 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 10 D C 1.899 178.180 176.300 -0.033 0.000 0.992 10 D CA 1.197 55.194 54.000 -0.005 0.000 0.833 10 D CB -0.136 40.667 40.800 0.006 0.000 0.954 10 D HN 0.308 nan 8.370 nan 0.000 0.455 11 I N 0.165 120.696 120.570 -0.065 0.000 2.252 11 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 11 I C 2.230 178.279 176.117 -0.113 0.000 1.102 11 I CA 0.592 61.836 61.300 -0.092 0.000 1.385 11 I CB -0.119 37.805 38.000 -0.127 0.000 1.064 11 I HN 0.015 nan 8.210 nan 0.000 0.414 12 L N 0.419 121.545 121.223 -0.161 0.000 2.079 12 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 12 L C 2.392 179.224 176.870 -0.062 0.000 1.081 12 L CA 1.446 56.211 54.840 -0.125 0.000 0.752 12 L CB -0.854 41.134 42.059 -0.117 0.000 0.896 12 L HN 0.448 nan 8.230 nan 0.000 0.433 13 N N 0.695 119.369 118.700 -0.044 0.000 2.188 13 N HA -0.224 4.516 4.740 -0.000 0.000 0.184 13 N C 1.940 177.435 175.510 -0.025 0.000 1.018 13 N CA 1.085 54.120 53.050 -0.024 0.000 0.858 13 N CB 0.151 38.630 38.487 -0.013 0.000 0.989 13 N HN 0.295 nan 8.380 nan 0.000 0.426 14 K N 0.914 121.296 120.400 -0.030 0.000 2.097 14 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 14 K C 2.035 178.619 176.600 -0.027 0.000 1.049 14 K CA 0.749 57.021 56.287 -0.025 0.000 0.933 14 K CB -0.020 32.465 32.500 -0.026 0.000 0.717 14 K HN 0.192 nan 8.250 nan 0.000 0.442 15 L N 1.028 122.229 121.223 -0.036 0.000 2.465 15 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 15 L C 2.117 178.970 176.870 -0.027 0.000 1.145 15 L CA -0.089 54.730 54.840 -0.034 0.000 0.834 15 L CB -0.144 41.887 42.059 -0.047 0.000 0.944 15 L HN 0.220 nan 8.230 nan 0.000 0.451 16 L N 0.010 121.218 121.223 -0.025 0.000 2.141 16 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 16 L C 0.914 177.776 176.870 -0.015 0.000 1.094 16 L CA 1.244 56.073 54.840 -0.019 0.000 0.763 16 L CB -0.306 41.743 42.059 -0.015 0.000 0.908 16 L HN 0.137 nan 8.230 nan 0.000 0.437 17 D N 0.376 120.767 120.400 -0.014 0.000 2.344 17 D HA 0.051 4.691 4.640 -0.000 0.000 0.253 17 D C -1.447 174.846 176.300 -0.011 0.000 1.255 17 D CA -2.002 51.991 54.000 -0.011 0.000 0.894 17 D CB 0.885 41.679 40.800 -0.010 0.000 1.067 17 D HN 0.171 nan 8.370 nan 0.000 0.492 18 P HA -0.136 nan 4.420 nan 0.000 0.223 18 P C 0.450 177.745 177.300 -0.008 0.000 1.144 18 P CA 0.756 63.850 63.100 -0.009 0.000 0.783 18 P CB 0.482 32.178 31.700 -0.008 0.000 0.771 19 E N -0.482 119.713 120.200 -0.008 0.000 2.489 19 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 19 E C 0.876 177.472 176.600 -0.007 0.000 1.057 19 E CA -0.432 55.964 56.400 -0.007 0.000 0.866 19 E CB -0.492 29.205 29.700 -0.006 0.000 0.916 19 E HN 0.249 nan 8.360 nan 0.000 0.500 20 L N 1.677 122.895 121.223 -0.008 0.000 2.525 20 L HA 0.050 4.390 4.340 -0.000 0.000 0.278 20 L C 0.119 176.984 176.870 -0.008 0.000 1.218 20 L CA -0.104 54.731 54.840 -0.009 0.000 0.878 20 L CB 0.418 42.470 42.059 -0.011 0.000 1.127 20 L HN -0.017 nan 8.230 nan 0.000 0.492 21 A N 3.997 126.813 122.820 -0.007 0.000 2.531 21 A HA 0.084 4.404 4.320 -0.000 0.000 0.236 21 A C 1.010 178.590 177.584 -0.006 0.000 1.062 21 A CA 0.160 52.194 52.037 -0.006 0.000 0.760 21 A CB 0.202 19.199 19.000 -0.005 0.000 0.995 21 A HN 0.906 nan 8.150 nan 0.000 0.501 22 Q N 1.972 121.769 119.800 -0.006 0.000 2.135 22 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 22 Q C 2.247 178.244 176.000 -0.006 0.000 0.981 22 Q CA 2.876 58.675 55.803 -0.006 0.000 0.856 22 Q CB -0.506 28.229 28.738 -0.005 0.000 0.902 22 Q HN 1.020 nan 8.270 nan 0.000 0.425 23 S N -0.404 115.294 115.700 -0.004 0.000 2.382 23 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 23 S C 1.625 176.222 174.600 -0.005 0.000 1.027 23 S CA 1.158 59.356 58.200 -0.004 0.000 0.991 23 S CB -0.368 62.831 63.200 -0.003 0.000 0.823 23 S HN 0.381 nan 8.310 nan 0.000 0.469 24 E N 1.629 121.826 120.200 -0.006 0.000 2.047 24 E HA -0.087 4.262 4.350 -0.000 0.000 0.191 24 E C 2.302 178.896 176.600 -0.010 0.000 0.987 24 E CA 0.888 57.284 56.400 -0.007 0.000 0.799 24 E CB -0.421 29.274 29.700 -0.008 0.000 0.752 24 E HN 0.647 nan 8.360 nan 0.000 0.449 25 R N 0.644 121.138 120.500 -0.011 0.000 2.083 25 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 25 R C 2.324 178.616 176.300 -0.013 0.000 1.137 25 R CA 1.962 58.053 56.100 -0.014 0.000 0.951 25 R CB -0.241 30.052 30.300 -0.013 0.000 0.851 25 R HN 0.078 nan 8.270 nan 0.000 0.434 26 T N 0.522 115.071 114.554 -0.009 0.000 2.708 26 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 26 T C 1.538 176.236 174.700 -0.004 0.000 1.037 26 T CA 1.699 63.795 62.100 -0.006 0.000 1.146 26 T CB -0.276 68.590 68.868 -0.004 0.000 0.865 26 T HN 0.321 nan 8.240 nan 0.000 0.435 27 E N 1.315 121.512 120.200 -0.004 0.000 2.058 27 E HA -0.076 4.273 4.350 -0.000 0.000 0.194 27 E C 2.254 178.852 176.600 -0.003 0.000 0.997 27 E CA 1.444 57.843 56.400 -0.002 0.000 0.801 27 E CB -0.616 29.083 29.700 -0.002 0.000 0.746 27 E HN 0.429 nan 8.360 nan 0.000 0.450 28 A N 0.302 123.116 122.820 -0.010 0.000 1.883 28 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 28 A C 2.083 179.657 177.584 -0.017 0.000 1.186 28 A CA 1.567 53.594 52.037 -0.017 0.000 0.624 28 A CB -0.774 18.209 19.000 -0.028 0.000 0.822 28 A HN 0.329 nan 8.150 nan 0.000 0.444 29 L N -0.407 120.805 121.223 -0.017 0.000 2.079 29 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 29 L C 2.658 179.529 176.870 0.002 0.000 1.081 29 L CA 1.688 56.520 54.840 -0.015 0.000 0.752 29 L CB -1.302 40.748 42.059 -0.016 0.000 0.896 29 L HN 0.420 nan 8.230 nan 0.000 0.433 30 Q N -0.418 119.386 119.800 0.007 0.000 2.084 30 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 30 Q C 2.221 178.239 176.000 0.030 0.000 0.978 30 Q CA 1.475 57.289 55.803 0.018 0.000 0.844 30 Q CB -0.092 28.655 28.738 0.014 0.000 0.898 30 Q HN 0.591 nan 8.270 nan 0.000 0.426 31 Q N -0.159 119.656 119.800 0.024 0.000 2.096 31 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 31 Q C 2.287 178.324 176.000 0.062 0.000 0.982 31 Q CA 1.141 56.965 55.803 0.036 0.000 0.850 31 Q CB -0.120 28.631 28.738 0.021 0.000 0.901 31 Q HN 0.348 nan 8.270 nan 0.000 0.422 32 L N -0.058 121.195 121.223 0.050 0.000 2.083 32 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 32 L C 2.629 179.578 176.870 0.131 0.000 1.083 32 L CA 1.177 56.069 54.840 0.087 0.000 0.752 32 L CB -0.374 41.699 42.059 0.023 0.000 0.899 32 L HN 0.198 nan 8.230 nan 0.000 0.433 33 R N -0.034 120.519 120.500 0.088 0.000 2.066 33 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 33 R C 2.253 178.637 176.300 0.140 0.000 1.131 33 R CA 1.359 57.523 56.100 0.108 0.000 0.955 33 R CB -0.217 30.121 30.300 0.063 0.000 0.851 33 R HN 0.071 nan 8.270 nan 0.000 0.432 34 V N 2.103 122.079 119.914 0.103 0.000 2.287 34 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 34 V C 2.352 178.516 176.094 0.116 0.000 1.053 34 V CA 2.186 64.541 62.300 0.092 0.000 1.027 34 V CB -0.854 31.007 31.823 0.062 0.000 0.646 34 V HN 0.559 nan 8.190 nan 0.000 0.447 35 N N -0.758 118.025 118.700 0.139 0.000 2.120 35 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 35 N C 2.011 177.664 175.510 0.238 0.000 1.024 35 N CA 1.744 54.890 53.050 0.160 0.000 0.852 35 N CB -0.173 38.421 38.487 0.178 0.000 1.003 35 N HN 0.555 nan 8.380 nan 0.000 0.424 36 Y N 1.153 121.542 120.300 0.149 0.000 2.242 36 Y HA 0.023 4.573 4.550 -0.001 0.000 0.291 36 Y C 2.460 178.441 175.900 0.134 0.000 1.137 36 Y CA 1.783 59.976 58.100 0.155 0.000 1.181 36 Y CB -0.701 37.814 38.460 0.092 0.000 0.989 36 Y HN 0.087 nan 8.280 nan 0.000 0.527 37 G N -1.847 107.061 108.800 0.181 0.000 2.408 37 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 37 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 37 G C 1.924 176.861 174.900 0.062 0.000 1.150 37 G CA 0.962 46.121 45.100 0.098 0.000 0.776 37 G HN 0.427 nan 8.290 nan 0.000 0.542 38 S N -0.700 115.049 115.700 0.081 0.000 2.402 38 S HA -0.044 4.426 4.470 -0.000 0.000 0.229 38 S C 2.026 176.686 174.600 0.100 0.000 1.021 38 S CA 0.802 59.041 58.200 0.066 0.000 0.974 38 S CB -0.351 62.875 63.200 0.044 0.000 0.800 38 S HN 0.225 nan 8.310 nan 0.000 0.484 39 F N 2.222 122.116 119.950 -0.093 0.000 2.146 39 F HA 0.072 4.600 4.527 0.001 0.000 0.298 39 F C 2.249 177.959 175.800 -0.151 0.000 1.096 39 F CA 0.671 58.590 58.000 -0.136 0.000 1.275 39 F CB -0.986 37.878 39.000 -0.227 0.000 1.008 39 F HN 0.044 nan 8.300 nan 0.000 0.480 40 V N -0.823 119.061 119.914 -0.051 0.000 2.407 40 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 40 V C 2.511 178.644 176.094 0.066 0.000 1.055 40 V CA 1.980 64.218 62.300 -0.103 0.000 1.049 40 V CB -0.937 30.780 31.823 -0.178 0.000 0.662 40 V HN 0.276 nan 8.190 nan 0.000 0.455 41 S N -0.554 115.187 115.700 0.068 0.000 2.355 41 S HA -0.201 4.268 4.470 -0.000 0.000 0.222 41 S C 1.942 176.592 174.600 0.083 0.000 1.031 41 S CA 1.500 59.739 58.200 0.065 0.000 0.993 41 S CB -0.240 62.988 63.200 0.048 0.000 0.859 41 S HN 0.684 nan 8.310 nan 0.000 0.453 42 E N -0.345 119.925 120.200 0.117 0.000 2.110 42 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 42 E C 1.783 178.467 176.600 0.140 0.000 0.988 42 E CA 1.111 57.578 56.400 0.111 0.000 0.804 42 E CB -0.184 29.580 29.700 0.107 0.000 0.745 42 E HN 0.604 nan 8.360 nan 0.000 0.458 43 Y N 1.641 121.989 120.300 0.081 0.000 2.200 43 Y HA -0.135 4.415 4.550 -0.001 0.000 0.290 43 Y C 1.621 177.519 175.900 -0.005 0.000 1.137 43 Y CA 1.635 59.754 58.100 0.032 0.000 1.163 43 Y CB -0.122 38.310 38.460 -0.046 0.000 0.988 43 Y HN -0.000 nan 8.280 nan 0.000 0.518 44 N N -0.247 118.472 118.700 0.032 0.000 2.188 44 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 44 N C 1.049 176.511 175.510 -0.080 0.000 1.018 44 N CA 1.128 54.154 53.050 -0.041 0.000 0.858 44 N CB -0.106 38.398 38.487 0.029 0.000 0.989 44 N HN 0.335 nan 8.380 nan 0.000 0.426 45 D N 0.826 121.201 120.400 -0.041 0.000 2.117 45 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 45 D C 1.872 178.136 176.300 -0.059 0.000 0.982 45 D CA 0.467 54.447 54.000 -0.034 0.000 0.828 45 D CB -0.299 40.497 40.800 -0.007 0.000 0.967 45 D HN 0.094 nan 8.370 nan 0.000 0.464 46 L N 0.635 121.802 121.223 -0.093 0.000 2.083 46 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 46 L C 2.028 178.816 176.870 -0.137 0.000 1.083 46 L CA 1.656 56.436 54.840 -0.099 0.000 0.752 46 L CB -0.849 41.143 42.059 -0.111 0.000 0.899 46 L HN -0.042 nan 8.230 nan 0.000 0.433 47 T N -0.714 113.677 114.554 -0.270 0.000 2.867 47 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 47 T C 1.887 176.541 174.700 -0.077 0.000 1.057 47 T CA 0.997 62.947 62.100 -0.250 0.000 1.136 47 T CB -0.051 68.609 68.868 -0.346 0.000 0.874 47 T HN 0.189 nan 8.240 nan 0.000 0.466 48 K N 1.646 122.010 120.400 -0.061 0.000 2.031 48 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 48 K C 2.778 179.379 176.600 0.001 0.000 1.049 48 K CA 1.412 57.686 56.287 -0.021 0.000 0.939 48 K CB -0.837 31.649 32.500 -0.022 0.000 0.717 48 K HN 0.508 nan 8.250 nan 0.000 0.438 49 S N 0.654 116.354 115.700 0.000 0.000 2.447 49 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 49 S C 1.987 176.596 174.600 0.014 0.000 1.006 49 S CA 0.837 59.038 58.200 0.002 0.000 0.957 49 S CB -0.471 62.728 63.200 -0.002 0.000 0.773 49 S HN 0.320 nan 8.310 nan 0.000 0.507 50 H N 1.691 120.726 119.070 -0.057 0.000 2.363 50 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 50 H C 1.842 177.146 175.328 -0.040 0.000 1.074 50 H CA 1.851 57.869 56.048 -0.051 0.000 1.354 50 H CB -0.147 29.573 29.762 -0.070 0.000 1.397 50 H HN 0.616 nan 8.280 nan 0.000 0.516 51 E N 0.583 120.847 120.200 0.107 0.000 2.106 51 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 51 E C 2.337 178.930 176.600 -0.011 0.000 0.984 51 E CA 0.755 57.189 56.400 0.056 0.000 0.806 51 E CB 0.110 29.837 29.700 0.045 0.000 0.750 51 E HN 0.364 nan 8.360 nan 0.000 0.458 52 K N 1.111 121.499 120.400 -0.019 0.000 2.057 52 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 52 K C 2.150 178.718 176.600 -0.054 0.000 1.050 52 K CA 0.794 57.063 56.287 -0.029 0.000 0.935 52 K CB -0.009 32.478 32.500 -0.022 0.000 0.715 52 K HN 0.070 nan 8.250 nan 0.000 0.439 53 L N 0.518 121.690 121.223 -0.086 0.000 2.046 53 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 53 L C 2.617 179.410 176.870 -0.128 0.000 1.077 53 L CA 1.289 56.060 54.840 -0.114 0.000 0.747 53 L CB -0.534 41.428 42.059 -0.161 0.000 0.896 53 L HN 0.321 nan 8.230 nan 0.000 0.432 54 A N -0.168 122.551 122.820 -0.169 0.000 1.940 54 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 54 A C 2.481 180.028 177.584 -0.062 0.000 1.176 54 A CA 1.806 53.766 52.037 -0.127 0.000 0.631 54 A CB -0.644 18.291 19.000 -0.108 0.000 0.814 54 A HN 0.440 nan 8.150 nan 0.000 0.446 55 A N -0.166 122.626 122.820 -0.047 0.000 1.898 55 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 55 A C 1.918 179.485 177.584 -0.028 0.000 1.181 55 A CA 1.508 53.529 52.037 -0.027 0.000 0.620 55 A CB -0.511 18.478 19.000 -0.020 0.000 0.819 55 A HN 0.629 nan 8.150 nan 0.000 0.442 56 E N -0.231 119.948 120.200 -0.035 0.000 2.077 56 E HA -0.229 4.120 4.350 -0.000 0.000 0.193 56 E C 2.075 178.657 176.600 -0.030 0.000 0.989 56 E CA 1.405 57.786 56.400 -0.031 0.000 0.800 56 E CB -0.197 29.482 29.700 -0.034 0.000 0.746 56 E HN 0.716 nan 8.360 nan 0.000 0.452 57 K N 1.212 121.590 120.400 -0.038 0.000 2.032 57 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 57 K C 1.584 178.173 176.600 -0.018 0.000 1.048 57 K CA 1.947 58.216 56.287 -0.030 0.000 0.927 57 K CB 0.002 32.476 32.500 -0.042 0.000 0.712 57 K HN -0.078 nan 8.250 nan 0.000 0.441 58 D N 0.722 121.111 120.400 -0.018 0.000 2.123 58 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 58 D C 1.555 177.851 176.300 -0.006 0.000 0.992 58 D CA 1.559 55.553 54.000 -0.009 0.000 0.833 58 D CB -0.356 40.439 40.800 -0.008 0.000 0.954 58 D HN 0.423 nan 8.370 nan 0.000 0.455 59 D N -0.595 119.799 120.400 -0.011 0.000 2.183 59 D HA -0.043 4.597 4.640 -0.000 0.000 0.203 59 D C 2.086 178.379 176.300 -0.012 0.000 0.969 59 D CA 0.487 54.481 54.000 -0.011 0.000 0.842 59 D CB -0.001 40.791 40.800 -0.014 0.000 0.957 59 D HN 0.113 nan 8.370 nan 0.000 0.484 60 L N 0.033 121.248 121.223 -0.014 0.000 2.156 60 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 60 L C 2.319 179.186 176.870 -0.005 0.000 1.095 60 L CA 0.481 55.312 54.840 -0.016 0.000 0.770 60 L CB -0.179 41.869 42.059 -0.017 0.000 0.914 60 L HN 0.181 nan 8.230 nan 0.000 0.439 61 I N -1.260 119.315 120.570 0.007 0.000 2.315 61 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 61 I C 2.408 178.542 176.117 0.028 0.000 1.117 61 I CA 0.797 62.114 61.300 0.027 0.000 1.404 61 I CB -0.117 37.899 38.000 0.026 0.000 1.071 61 I HN -0.009 nan 8.210 nan 0.000 0.419 62 V N -0.087 119.835 119.914 0.013 0.000 2.255 62 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 62 V C 2.607 178.703 176.094 0.003 0.000 1.051 62 V CA 2.347 64.653 62.300 0.010 0.000 1.018 62 V CB -0.532 31.293 31.823 0.003 0.000 0.641 62 V HN 0.456 nan 8.190 nan 0.000 0.445 63 S N -0.142 115.551 115.700 -0.012 0.000 2.348 63 S HA -0.244 4.226 4.470 -0.000 0.000 0.221 63 S C 1.830 176.397 174.600 -0.055 0.000 1.033 63 S CA 2.243 60.424 58.200 -0.032 0.000 1.010 63 S CB -0.622 62.554 63.200 -0.041 0.000 0.891 63 S HN 0.727 nan 8.310 nan 0.000 0.442 64 N N 0.252 118.917 118.700 -0.058 0.000 2.244 64 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 64 N C 1.900 177.406 175.510 -0.008 0.000 1.016 64 N CA 1.010 53.981 53.050 -0.131 0.000 0.866 64 N CB -0.212 38.220 38.487 -0.092 0.000 0.980 64 N HN 0.407 nan 8.380 nan 0.000 0.430 65 S N 1.296 117.046 115.700 0.084 0.000 2.370 65 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 65 S C 1.724 176.382 174.600 0.098 0.000 1.033 65 S CA 1.277 59.559 58.200 0.137 0.000 1.011 65 S CB 0.058 63.308 63.200 0.083 0.000 0.852 65 S HN 0.227 nan 8.310 nan 0.000 0.457 66 K N 0.054 120.474 120.400 0.032 0.000 2.031 66 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 66 K C 2.035 178.634 176.600 -0.003 0.000 1.049 66 K CA 1.075 57.371 56.287 0.015 0.000 0.939 66 K CB -0.326 32.171 32.500 -0.004 0.000 0.717 66 K HN 0.231 nan 8.250 nan 0.000 0.438 67 L N 0.328 121.509 121.223 -0.070 0.000 2.012 67 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 67 L C 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71 I N 0.295 120.896 120.570 0.051 0.000 2.335 71 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 71 I C 2.199 178.354 176.117 0.064 0.000 1.129 71 I CA 1.570 62.906 61.300 0.060 0.000 1.402 71 I CB -1.463 36.597 38.000 0.099 0.000 1.069 71 I HN 0.383 nan 8.210 nan 0.000 0.424 72 G N 0.937 109.783 108.800 0.075 0.000 2.404 72 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.214 72 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.214 72 G C 1.789 176.710 174.900 0.034 0.000 1.189 72 G CA 0.207 45.340 45.100 0.054 0.000 0.789 72 G HN 0.291 nan 8.290 nan 0.000 0.533 73 L N 1.272 122.514 121.223 0.031 0.000 2.013 73 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 73 L C 3.390 180.271 176.870 0.017 0.000 1.073 73 L CA 1.984 56.836 54.840 0.021 0.000 0.753 73 L CB -1.228 40.842 42.059 0.019 0.000 0.890 73 L HN 0.467 nan 8.230 nan 0.000 0.432 74 T N -2.524 112.041 114.554 0.019 0.000 2.674 74 T HA -0.221 4.128 4.350 -0.000 0.000 0.265 74 T C 1.544 176.253 174.700 0.015 0.000 1.039 74 T CA 1.359 63.468 62.100 0.015 0.000 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0.000 78 E CA 0.000 56.404 56.400 0.006 0.000 0.000 78 E CB 0.000 29.704 29.700 0.007 0.000 0.000 78 E HN 0.000 nan 8.360 nan 0.000 0.000