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 3g80_1_A DATA FIRST_RESID 5 DATA SEQUENCE SCAYELIKSL PAKLEQLAQE TQATIQTLMI ADPNVNKDLR AFCEFLTVQH DATA SEQUENCE QRAYRATNSL LIKPRVAAAL RGE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.000 5 S C 0.000 174.617 174.600 0.029 0.000 0.000 5 S CA 0.000 58.214 58.200 0.023 0.000 0.000 5 S CB 0.000 63.215 63.200 0.025 0.000 0.000 6 C N -0.473 118.851 119.300 0.041 0.000 2.994 6 C HA 0.938 5.402 4.460 0.007 0.000 0.305 6 C C 1.433 176.463 174.990 0.066 0.000 1.251 6 C CA 0.300 59.351 59.018 0.055 0.000 1.478 6 C CB 0.817 28.599 27.740 0.071 0.000 1.922 6 C HN 2.004 nan 8.230 nan 0.000 0.472 7 A N 0.590 123.452 122.820 0.070 0.000 2.014 7 A HA -0.008 4.316 4.320 0.007 0.000 0.218 7 A C 1.690 179.317 177.584 0.072 0.000 1.163 7 A CA 1.526 53.598 52.037 0.057 0.000 0.652 7 A CB -0.825 18.204 19.000 0.048 0.000 0.808 7 A HN 1.247 nan 8.150 nan 0.000 0.449 8 Y N 0.592 120.889 120.300 -0.006 0.000 2.165 8 Y HA -0.204 4.350 4.550 0.007 0.000 0.286 8 Y C 2.222 178.117 175.900 -0.007 0.000 1.155 8 Y CA 2.332 60.426 58.100 -0.009 0.000 1.164 8 Y CB -0.102 38.353 38.460 -0.009 0.000 0.978 8 Y HN 0.355 nan 8.280 nan 0.000 0.513 9 E N -0.049 120.206 120.200 0.092 0.000 2.285 9 E HA -0.097 4.257 4.350 0.007 0.000 0.194 9 E C 2.185 178.765 176.600 -0.033 0.000 0.997 9 E CA 0.502 56.914 56.400 0.020 0.000 0.845 9 E CB -0.294 29.456 29.700 0.082 0.000 0.782 9 E HN 0.537 nan 8.360 nan 0.000 0.491 10 L N -0.005 121.204 121.223 -0.023 0.000 2.005 10 L HA -0.122 4.222 4.340 0.007 0.000 0.207 10 L C 2.012 178.849 176.870 -0.055 0.000 1.072 10 L CA 1.193 56.019 54.840 -0.024 0.000 0.744 10 L CB -0.162 41.892 42.059 -0.008 0.000 0.895 10 L HN 0.222 nan 8.230 nan 0.000 0.433 11 I N -0.052 120.464 120.570 -0.091 0.000 2.226 11 I HA -0.341 3.833 4.170 0.007 0.000 0.245 11 I C 2.540 178.561 176.117 -0.160 0.000 1.100 11 I CA 1.328 62.557 61.300 -0.118 0.000 1.374 11 I CB -0.279 37.638 38.000 -0.139 0.000 1.057 11 I HN 0.271 nan 8.210 nan 0.000 0.413 12 K N 0.970 121.221 120.400 -0.249 0.000 2.211 12 K HA -0.156 4.168 4.320 0.007 0.000 0.203 12 K C 2.051 178.589 176.600 -0.103 0.000 1.050 12 K CA 1.620 57.757 56.287 -0.249 0.000 0.945 12 K CB -0.003 32.268 32.500 -0.382 0.000 0.732 12 K HN 0.338 nan 8.250 nan 0.000 0.451 13 S N -0.205 115.457 115.700 -0.064 0.000 2.593 13 S HA 0.033 4.507 4.470 0.007 0.000 0.217 13 S C 1.756 176.362 174.600 0.011 0.000 0.966 13 S CA -0.142 58.053 58.200 -0.009 0.000 0.914 13 S CB -0.099 63.099 63.200 -0.004 0.000 0.776 13 S HN 0.310 nan 8.310 nan 0.000 0.523 14 L N 1.385 122.605 121.223 -0.005 0.000 2.046 14 L HA 0.050 4.394 4.340 0.007 0.000 0.208 14 L C -0.770 176.135 176.870 0.058 0.000 1.077 14 L CA 1.252 56.100 54.840 0.012 0.000 0.747 14 L CB -0.925 41.127 42.059 -0.013 0.000 0.896 14 L HN 0.276 nan 8.230 nan 0.000 0.432 15 P HA -0.156 nan 4.420 nan 0.000 0.215 15 P C 1.381 178.834 177.300 0.255 0.000 1.157 15 P CA 1.684 64.915 63.100 0.219 0.000 0.863 15 P CB -0.022 31.905 31.700 0.378 0.000 0.787 16 A N -0.157 122.763 122.820 0.168 0.000 1.972 16 A HA -0.220 4.104 4.320 0.007 0.000 0.219 16 A C 2.083 179.684 177.584 0.029 0.000 1.169 16 A CA 1.673 53.758 52.037 0.079 0.000 0.635 16 A CB -1.035 18.000 19.000 0.059 0.000 0.810 16 A HN 0.137 nan 8.150 nan 0.000 0.446 17 K N -0.590 119.835 120.400 0.042 0.000 2.097 17 K HA 0.022 4.346 4.320 0.007 0.000 0.205 17 K C 1.744 178.355 176.600 0.018 0.000 1.050 17 K CA 1.180 57.480 56.287 0.021 0.000 0.938 17 K CB -0.279 32.235 32.500 0.023 0.000 0.718 17 K HN 0.458 nan 8.250 nan 0.000 0.442 18 L N 0.640 121.892 121.223 0.048 0.000 2.156 18 L HA -0.128 4.216 4.340 0.007 0.000 0.208 18 L C 2.522 179.382 176.870 -0.017 0.000 1.095 18 L CA 0.947 55.812 54.840 0.043 0.000 0.770 18 L CB -0.180 41.934 42.059 0.092 0.000 0.914 18 L HN 0.266 nan 8.230 nan 0.000 0.439 19 E N 0.012 120.161 120.200 -0.084 0.000 2.106 19 E HA -0.283 4.071 4.350 0.007 0.000 0.192 19 E C 2.149 178.630 176.600 -0.198 0.000 0.984 19 E CA 1.059 57.239 56.400 -0.365 0.000 0.806 19 E CB 0.052 29.398 29.700 -0.589 0.000 0.750 19 E HN 0.438 nan 8.360 nan 0.000 0.458 20 Q N 0.399 120.134 119.800 -0.108 0.000 2.020 20 Q HA -0.190 4.154 4.340 0.007 0.000 0.202 20 Q C 2.403 178.374 176.000 -0.049 0.000 0.982 20 Q CA 1.624 57.386 55.803 -0.068 0.000 0.838 20 Q CB -0.089 28.628 28.738 -0.036 0.000 0.899 20 Q HN 0.375 nan 8.270 nan 0.000 0.423 21 L N 0.178 121.382 121.223 -0.032 0.000 2.013 21 L HA -0.242 4.102 4.340 0.007 0.000 0.212 21 L C 2.618 179.478 176.870 -0.016 0.000 1.073 21 L CA 1.254 56.089 54.840 -0.008 0.000 0.753 21 L CB -0.733 41.331 42.059 0.009 0.000 0.890 21 L HN 0.318 nan 8.230 nan 0.000 0.432 22 A N -0.527 122.262 122.820 -0.053 0.000 1.917 22 A HA -0.280 4.044 4.320 0.007 0.000 0.219 22 A C 2.210 179.762 177.584 -0.052 0.000 1.182 22 A CA 1.914 53.911 52.037 -0.067 0.000 0.633 22 A CB -0.499 18.431 19.000 -0.118 0.000 0.819 22 A HN 0.547 nan 8.150 nan 0.000 0.448 23 Q N -0.812 118.947 119.800 -0.067 0.000 2.137 23 Q HA -0.131 4.213 4.340 0.007 0.000 0.198 23 Q C 1.977 177.965 176.000 -0.020 0.000 0.960 23 Q CA 1.286 57.058 55.803 -0.051 0.000 0.847 23 Q CB -0.141 28.555 28.738 -0.071 0.000 0.915 23 Q HN 0.777 nan 8.270 nan 0.000 0.448 24 E N 0.175 120.368 120.200 -0.012 0.000 2.038 24 E HA -0.209 4.145 4.350 0.007 0.000 0.195 24 E C 2.117 178.731 176.600 0.024 0.000 1.000 24 E CA 1.707 58.110 56.400 0.005 0.000 0.803 24 E CB -0.175 29.531 29.700 0.010 0.000 0.750 24 E HN 0.253 nan 8.360 nan 0.000 0.448 25 T N -0.051 114.529 114.554 0.043 0.000 2.857 25 T HA -0.160 4.194 4.350 0.007 0.000 0.266 25 T C 1.859 176.605 174.700 0.078 0.000 1.048 25 T CA 1.308 63.456 62.100 0.080 0.000 1.139 25 T CB -0.001 68.953 68.868 0.144 0.000 0.874 25 T HN 0.106 nan 8.240 nan 0.000 0.455 26 Q N 0.341 120.172 119.800 0.052 0.000 2.046 26 Q HA 0.054 4.398 4.340 0.007 0.000 0.200 26 Q C 2.790 178.808 176.000 0.031 0.000 0.975 26 Q CA 1.525 57.355 55.803 0.044 0.000 0.836 26 Q CB -0.400 28.346 28.738 0.014 0.000 0.896 26 Q HN 0.660 nan 8.270 nan 0.000 0.428 27 A N 0.466 123.296 122.820 0.016 0.000 1.908 27 A HA -0.234 4.089 4.320 0.007 0.000 0.218 27 A C 2.239 179.833 177.584 0.016 0.000 1.181 27 A CA 2.087 54.130 52.037 0.010 0.000 0.627 27 A CB -1.114 17.887 19.000 0.002 0.000 0.818 27 A HN 0.415 nan 8.150 nan 0.000 0.445 28 T N -0.736 113.832 114.554 0.023 0.000 2.777 28 T HA -0.063 4.291 4.350 0.007 0.000 0.266 28 T C 1.753 176.469 174.700 0.026 0.000 1.040 28 T CA 1.454 63.567 62.100 0.023 0.000 1.141 28 T CB -0.451 68.433 68.868 0.026 0.000 0.868 28 T HN 0.370 nan 8.240 nan 0.000 0.444 29 I N 0.792 121.386 120.570 0.039 0.000 2.423 29 I HA -0.180 3.994 4.170 0.007 0.000 0.254 29 I C 2.694 178.828 176.117 0.029 0.000 1.151 29 I CA 1.311 62.636 61.300 0.041 0.000 1.421 29 I CB -0.282 37.760 38.000 0.069 0.000 1.079 29 I HN 0.439 nan 8.210 nan 0.000 0.431 30 Q N -0.314 119.501 119.800 0.025 0.000 2.230 30 Q HA -0.140 4.204 4.340 0.007 0.000 0.202 30 Q C 1.933 177.940 176.000 0.012 0.000 0.963 30 Q CA 1.750 57.564 55.803 0.018 0.000 0.866 30 Q CB -0.156 28.590 28.738 0.014 0.000 0.931 30 Q HN 0.564 nan 8.270 nan 0.000 0.452 31 T N -1.425 113.135 114.554 0.011 0.000 3.361 31 T HA 0.171 4.525 4.350 0.007 0.000 0.251 31 T C 0.414 175.118 174.700 0.006 0.000 1.131 31 T CA -0.077 62.028 62.100 0.007 0.000 1.001 31 T CB -0.385 68.487 68.868 0.007 0.000 1.003 31 T HN -0.021 nan 8.240 nan 0.000 0.558 32 L N 0.933 122.161 121.223 0.008 0.000 2.334 32 L HA 0.582 4.926 4.340 0.007 0.000 0.275 32 L C 0.280 177.152 176.870 0.004 0.000 1.036 32 L CA -1.011 53.832 54.840 0.005 0.000 0.807 32 L CB 1.677 43.740 42.059 0.006 0.000 1.231 32 L HN 0.157 nan 8.230 nan 0.000 0.438 33 M N 4.470 124.071 119.600 0.002 0.000 2.480 33 M HA 0.438 4.922 4.480 0.007 0.000 0.320 33 M C -0.877 175.424 176.300 0.000 0.000 1.141 33 M CA 0.083 55.384 55.300 0.002 0.000 1.102 33 M CB 0.584 33.184 32.600 0.001 0.000 1.249 33 M HN 0.364 nan 8.290 nan 0.000 0.446 34 I N 1.087 121.658 120.570 0.001 0.000 2.336 34 I HA 0.375 4.549 4.170 0.007 0.000 0.292 34 I C 0.984 177.102 176.117 0.001 0.000 0.991 34 I CA -0.248 61.051 61.300 -0.000 0.000 1.227 34 I CB 1.934 39.934 38.000 0.000 0.000 1.366 34 I HN 0.696 nan 8.210 nan 0.000 0.466 35 A N 4.290 127.110 122.820 -0.001 0.000 1.943 35 A HA -0.032 4.292 4.320 0.007 0.000 0.213 35 A C 1.014 178.597 177.584 -0.000 0.000 1.181 35 A CA 0.400 52.437 52.037 -0.000 0.000 0.653 35 A CB -0.070 18.930 19.000 -0.001 0.000 0.833 35 A HN 0.712 nan 8.150 nan 0.000 0.451 36 D N 0.348 120.747 120.400 -0.002 0.000 2.434 36 D HA 0.107 4.751 4.640 0.007 0.000 0.252 36 D C -1.663 174.638 176.300 0.000 0.000 1.185 36 D CA -1.381 52.618 54.000 -0.002 0.000 0.886 36 D CB 1.154 41.951 40.800 -0.005 0.000 1.148 36 D HN 0.053 nan 8.370 nan 0.000 0.483 37 P HA -0.086 nan 4.420 nan 0.000 0.217 37 P C 0.897 178.200 177.300 0.005 0.000 1.150 37 P CA 0.794 63.897 63.100 0.004 0.000 0.832 37 P CB 0.380 32.082 31.700 0.003 0.000 0.787 38 N N -0.957 117.744 118.700 0.002 0.000 2.300 38 N HA -0.047 4.697 4.740 0.007 0.000 0.179 38 N C 1.730 177.241 175.510 0.002 0.000 1.016 38 N CA 0.789 53.840 53.050 0.002 0.000 0.876 38 N CB -0.795 37.691 38.487 -0.001 0.000 0.979 38 N HN 0.013 nan 8.380 nan 0.000 0.432 39 V N 2.294 122.207 119.914 -0.003 0.000 2.358 39 V HA -0.156 3.968 4.120 0.007 0.000 0.246 39 V C 2.001 178.097 176.094 0.003 0.000 1.047 39 V CA 1.250 63.546 62.300 -0.007 0.000 1.035 39 V CB -0.471 31.345 31.823 -0.012 0.000 0.658 39 V HN 0.278 nan 8.190 nan 0.000 0.452 40 N N 0.220 118.925 118.700 0.008 0.000 2.104 40 N HA -0.202 4.542 4.740 0.007 0.000 0.190 40 N C 1.891 177.416 175.510 0.025 0.000 1.024 40 N CA 1.509 54.568 53.050 0.016 0.000 0.853 40 N CB -0.266 38.229 38.487 0.013 0.000 1.008 40 N HN 0.482 nan 8.380 nan 0.000 0.424 41 K N 0.734 121.147 120.400 0.022 0.000 2.057 41 K HA -0.096 4.228 4.320 0.007 0.000 0.206 41 K C 1.075 177.699 176.600 0.040 0.000 1.050 41 K CA 1.107 57.411 56.287 0.028 0.000 0.935 41 K CB 0.130 32.643 32.500 0.021 0.000 0.715 41 K HN 0.063 nan 8.250 nan 0.000 0.439 42 D N 0.853 121.272 120.400 0.031 0.000 2.097 42 D HA -0.151 4.493 4.640 0.007 0.000 0.195 42 D C 1.948 178.294 176.300 0.078 0.000 0.989 42 D CA 1.042 55.066 54.000 0.039 0.000 0.827 42 D CB -0.066 40.735 40.800 0.003 0.000 0.966 42 D HN 0.218 nan 8.370 nan 0.000 0.456 43 L N 0.295 121.557 121.223 0.064 0.000 2.201 43 L HA -0.073 4.271 4.340 0.007 0.000 0.212 43 L C 2.605 179.568 176.870 0.155 0.000 1.105 43 L CA 0.611 55.517 54.840 0.109 0.000 0.775 43 L CB -0.192 41.903 42.059 0.058 0.000 0.913 43 L HN -0.064 nan 8.230 nan 0.000 0.440 44 R N 0.258 120.820 120.500 0.103 0.000 2.075 44 R HA -0.116 4.228 4.340 0.007 0.000 0.232 44 R C 2.376 178.741 176.300 0.108 0.000 1.126 44 R CA 1.299 57.452 56.100 0.089 0.000 0.963 44 R CB -0.182 30.152 30.300 0.058 0.000 0.858 44 R HN 0.315 nan 8.270 nan 0.000 0.435 45 A N -0.002 122.889 122.820 0.118 0.000 1.969 45 A HA -0.164 4.160 4.320 0.007 0.000 0.218 45 A C 1.899 179.598 177.584 0.192 0.000 1.169 45 A CA 0.985 53.098 52.037 0.126 0.000 0.635 45 A CB -0.619 18.444 19.000 0.104 0.000 0.810 45 A HN 0.494 nan 8.150 nan 0.000 0.445 46 F N 0.004 119.995 119.950 0.069 0.000 2.163 46 F HA -0.156 4.373 4.527 0.004 0.000 0.297 46 F C 2.392 178.296 175.800 0.174 0.000 1.094 46 F CA 1.310 59.372 58.000 0.104 0.000 1.290 46 F CB -0.599 38.425 39.000 0.040 0.000 1.017 46 F HN 0.277 nan 8.300 nan 0.000 0.483 47 C N 0.606 120.002 119.300 0.160 0.000 2.422 47 C HA -0.170 4.294 4.460 0.007 0.000 0.279 47 C C 2.616 177.596 174.990 -0.016 0.000 1.305 47 C CA 1.487 60.533 59.018 0.047 0.000 1.757 47 C CB -1.188 26.602 27.740 0.084 0.000 1.962 47 C HN 0.515 nan 8.230 nan 0.000 0.499 48 E N -0.648 119.567 120.200 0.025 0.000 2.285 48 E HA -0.122 4.231 4.350 0.007 0.000 0.194 48 E C 1.695 178.283 176.600 -0.020 0.000 0.997 48 E CA 0.688 57.091 56.400 0.005 0.000 0.845 48 E CB -0.167 29.553 29.700 0.033 0.000 0.782 48 E HN 0.770 nan 8.360 nan 0.000 0.491 49 F N 1.165 121.023 119.950 -0.153 0.000 2.146 49 F HA -0.107 4.422 4.527 0.004 0.000 0.298 49 F C 1.657 177.323 175.800 -0.223 0.000 1.096 49 F CA 1.165 59.052 58.000 -0.188 0.000 1.275 49 F CB -0.017 38.824 39.000 -0.265 0.000 1.008 49 F HN -0.091 nan 8.300 nan 0.000 0.480 50 L N -0.570 120.422 121.223 -0.386 0.000 2.141 50 L HA -0.175 4.169 4.340 0.007 0.000 0.209 50 L C 2.363 179.074 176.870 -0.265 0.000 1.094 50 L CA 1.554 56.163 54.840 -0.385 0.000 0.763 50 L CB -1.183 40.731 42.059 -0.241 0.000 0.908 50 L HN 0.151 nan 8.230 nan 0.000 0.437 51 T N -0.461 113.984 114.554 -0.182 0.000 2.770 51 T HA -0.118 4.236 4.350 0.007 0.000 0.263 51 T C 2.027 176.668 174.700 -0.098 0.000 1.039 51 T CA 1.139 63.181 62.100 -0.097 0.000 1.142 51 T CB -0.030 68.799 68.868 -0.065 0.000 0.868 51 T HN 0.031 nan 8.240 nan 0.000 0.435 52 V N 1.653 121.464 119.914 -0.171 0.000 2.332 52 V HA -0.227 3.897 4.120 0.007 0.000 0.248 52 V C 2.595 178.547 176.094 -0.237 0.000 1.055 52 V CA 1.915 64.109 62.300 -0.176 0.000 1.038 52 V CB -0.689 31.029 31.823 -0.176 0.000 0.651 52 V HN 0.522 nan 8.190 nan 0.000 0.450 53 Q N -0.465 119.095 119.800 -0.401 0.000 2.096 53 Q HA -0.295 4.049 4.340 0.007 0.000 0.204 53 Q C 2.378 178.276 176.000 -0.171 0.000 0.982 53 Q CA 2.201 57.775 55.803 -0.383 0.000 0.850 53 Q CB -0.345 28.050 28.738 -0.571 0.000 0.901 53 Q HN 0.856 nan 8.270 nan 0.000 0.422 54 H N -0.043 118.910 119.070 -0.195 0.000 2.353 54 H HA -0.120 4.439 4.556 0.006 0.000 0.300 54 H C 1.713 177.003 175.328 -0.062 0.000 1.090 54 H CA 1.845 57.823 56.048 -0.116 0.000 1.327 54 H CB 0.164 29.849 29.762 -0.128 0.000 1.383 54 H HN 0.433 nan 8.280 nan 0.000 0.508 55 Q N 0.210 119.820 119.800 -0.316 0.000 2.167 55 Q HA -0.077 4.267 4.340 0.007 0.000 0.202 55 Q C 2.574 178.480 176.000 -0.157 0.000 0.970 55 Q CA 0.833 56.463 55.803 -0.287 0.000 0.855 55 Q CB 0.077 28.736 28.738 -0.132 0.000 0.911 55 Q HN 0.439 nan 8.270 nan 0.000 0.438 56 R N 0.232 120.651 120.500 -0.135 0.000 2.092 56 R HA -0.058 4.286 4.340 0.007 0.000 0.231 56 R C 2.258 178.507 176.300 -0.086 0.000 1.119 56 R CA 1.101 57.145 56.100 -0.094 0.000 0.970 56 R CB -0.231 30.014 30.300 -0.091 0.000 0.864 56 R HN 0.202 nan 8.270 nan 0.000 0.440 57 A N 0.113 122.873 122.820 -0.100 0.000 1.898 57 A HA -0.200 4.124 4.320 0.007 0.000 0.216 57 A C 1.903 179.450 177.584 -0.062 0.000 1.181 57 A CA 1.030 53.024 52.037 -0.071 0.000 0.620 57 A CB -0.701 18.271 19.000 -0.048 0.000 0.819 57 A HN 0.364 nan 8.150 nan 0.000 0.442 58 Y N 0.593 120.732 120.300 -0.269 0.000 2.128 58 Y HA -0.213 4.340 4.550 0.005 0.000 0.284 58 Y C 2.619 178.426 175.900 -0.155 0.000 1.154 58 Y CA 2.085 60.040 58.100 -0.242 0.000 1.149 58 Y CB -0.264 37.971 38.460 -0.375 0.000 0.976 58 Y HN 0.237 nan 8.280 nan 0.000 0.505 59 R N -0.607 119.864 120.500 -0.049 0.000 2.081 59 R HA -0.147 4.197 4.340 0.007 0.000 0.235 59 R C 2.462 178.697 176.300 -0.108 0.000 1.131 59 R CA 1.112 57.161 56.100 -0.084 0.000 0.960 59 R CB -0.670 29.605 30.300 -0.041 0.000 0.856 59 R HN 0.401 nan 8.270 nan 0.000 0.436 60 A N 0.859 123.624 122.820 -0.091 0.000 1.902 60 A HA -0.186 4.138 4.320 0.007 0.000 0.217 60 A C 2.317 179.839 177.584 -0.104 0.000 1.181 60 A CA 2.149 54.137 52.037 -0.081 0.000 0.623 60 A CB -0.909 18.054 19.000 -0.063 0.000 0.818 60 A HN 0.524 nan 8.150 nan 0.000 0.443 61 T N -2.090 112.381 114.554 -0.138 0.000 2.857 61 T HA -0.129 4.225 4.350 0.007 0.000 0.266 61 T C 1.687 176.267 174.700 -0.199 0.000 1.048 61 T CA 1.380 63.382 62.100 -0.164 0.000 1.139 61 T CB -0.539 68.220 68.868 -0.181 0.000 0.874 61 T HN 0.368 nan 8.240 nan 0.000 0.455 62 N N 1.713 120.256 118.700 -0.262 0.000 2.084 62 N HA -0.020 4.724 4.740 0.007 0.000 0.190 62 N C 2.229 177.655 175.510 -0.139 0.000 1.030 62 N CA 1.531 54.433 53.050 -0.247 0.000 0.849 62 N CB -0.703 37.599 38.487 -0.308 0.000 1.012 62 N HN 0.434 nan 8.380 nan 0.000 0.423 63 S N 0.909 116.542 115.700 -0.112 0.000 2.419 63 S HA -0.060 4.414 4.470 0.007 0.000 0.233 63 S C 1.858 176.426 174.600 -0.054 0.000 1.016 63 S CA 0.391 58.550 58.200 -0.069 0.000 0.974 63 S CB -0.118 63.048 63.200 -0.057 0.000 0.786 63 S HN 0.229 nan 8.310 nan 0.000 0.492 64 L N 1.617 122.801 121.223 -0.065 0.000 2.049 64 L HA 0.176 4.520 4.340 0.007 0.000 0.203 64 L C 1.675 178.532 176.870 -0.023 0.000 1.074 64 L CA 1.612 56.425 54.840 -0.044 0.000 0.749 64 L CB -0.491 41.535 42.059 -0.056 0.000 0.907 64 L HN 0.235 nan 8.230 nan 0.000 0.439 65 L N -0.157 121.041 121.223 -0.041 0.000 2.622 65 L HA -0.081 4.263 4.340 0.007 0.000 0.233 65 L C 1.846 178.760 176.870 0.074 0.000 1.156 65 L CA 0.399 55.257 54.840 0.030 0.000 0.866 65 L CB -0.524 41.498 42.059 -0.062 0.000 0.980 65 L HN 0.373 nan 8.230 nan 0.000 0.448 66 I N -2.093 118.488 120.570 0.019 0.000 3.603 66 I HA -0.024 4.150 4.170 0.007 0.000 0.297 66 I C 0.732 176.859 176.117 0.018 0.000 1.269 66 I CA 0.372 61.683 61.300 0.019 0.000 1.361 66 I CB -0.440 37.557 38.000 -0.005 0.000 1.063 66 I HN -0.048 nan 8.210 nan 0.000 0.448 67 K N 3.939 124.350 120.400 0.018 0.000 2.294 67 K HA 0.115 4.439 4.320 0.007 0.000 0.288 67 K C -1.398 175.214 176.600 0.020 0.000 1.072 67 K CA -1.199 55.096 56.287 0.013 0.000 0.960 67 K CB 0.344 32.849 32.500 0.009 0.000 1.043 67 K HN 0.024 nan 8.250 nan 0.000 0.455 68 P HA -0.253 nan 4.420 nan 0.000 0.218 68 P C 0.474 177.772 177.300 -0.002 0.000 1.154 68 P CA 1.607 64.707 63.100 -0.001 0.000 0.872 68 P CB 0.246 31.942 31.700 -0.008 0.000 0.790 69 R N -0.410 120.091 120.500 0.001 0.000 2.115 69 R HA 0.009 4.353 4.340 0.007 0.000 0.226 69 R C 2.402 178.708 176.300 0.010 0.000 1.100 69 R CA 0.779 56.880 56.100 0.001 0.000 0.980 69 R CB -1.932 28.368 30.300 0.001 0.000 0.875 69 R HN 0.135 nan 8.270 nan 0.000 0.445 70 V N 1.168 121.095 119.914 0.022 0.000 2.323 70 V HA -0.149 3.975 4.120 0.007 0.000 0.244 70 V C 2.387 178.523 176.094 0.069 0.000 1.041 70 V CA 1.901 64.224 62.300 0.038 0.000 1.025 70 V CB -0.850 30.995 31.823 0.037 0.000 0.656 70 V HN 0.448 nan 8.190 nan 0.000 0.451 71 A N 0.127 122.997 122.820 0.083 0.000 1.902 71 A HA -0.137 4.187 4.320 0.007 0.000 0.217 71 A C 2.416 179.987 177.584 -0.022 0.000 1.181 71 A CA 2.167 54.265 52.037 0.101 0.000 0.623 71 A CB -0.801 18.223 19.000 0.040 0.000 0.818 71 A HN 0.567 nan 8.150 nan 0.000 0.443 72 A N -0.206 122.594 122.820 -0.033 0.000 1.902 72 A HA 0.162 4.486 4.320 0.007 0.000 0.217 72 A C 2.493 180.066 177.584 -0.019 0.000 1.181 72 A CA 2.084 54.094 52.037 -0.046 0.000 0.623 72 A CB -0.968 18.012 19.000 -0.034 0.000 0.818 72 A HN 1.063 nan 8.150 nan 0.000 0.443 73 A N -0.377 122.446 122.820 0.006 0.000 1.930 73 A HA 0.034 4.358 4.320 0.007 0.000 0.217 73 A C 2.069 179.671 177.584 0.030 0.000 1.175 73 A CA 1.372 53.418 52.037 0.014 0.000 0.627 73 A CB -0.516 18.495 19.000 0.018 0.000 0.815 73 A HN 0.469 nan 8.150 nan 0.000 0.443 74 L N -1.504 119.755 121.223 0.060 0.000 2.395 74 L HA -0.012 4.332 4.340 0.007 0.000 0.218 74 L C 2.361 179.285 176.870 0.090 0.000 1.130 74 L CA 0.674 55.572 54.840 0.098 0.000 0.826 74 L CB -0.250 41.921 42.059 0.186 0.000 0.941 74 L HN 0.299 nan 8.230 nan 0.000 0.451 75 R N -0.135 120.381 120.500 0.028 0.000 2.317 75 R HA 0.147 4.491 4.340 0.007 0.000 0.208 75 R C 1.301 177.593 176.300 -0.012 0.000 0.914 75 R CA 0.546 56.636 56.100 -0.017 0.000 1.060 75 R CB 0.339 30.562 30.300 -0.127 0.000 1.015 75 R HN 0.361 nan 8.270 nan 0.000 0.498 76 G N 1.385 110.185 108.800 -0.001 0.000 2.148 76 G HA2 -0.272 3.692 3.960 0.007 0.000 0.254 76 G HA3 -0.272 3.692 3.960 0.007 0.000 0.254 76 G C 0.071 174.963 174.900 -0.013 0.000 0.981 76 G CA 0.126 45.224 45.100 -0.002 0.000 0.670 76 G HN 0.274 nan 8.290 nan 0.000 0.528 77 E N 0.000 120.186 120.200 -0.024 0.000 2.725 77 E HA 0.000 4.354 4.350 0.007 0.000 0.291 77 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 77 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 77 E HN 0.000 nan 8.360 nan 0.000 0.440