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 1osd_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQTVTLSVP GMTCSACPIT VKKAISKVEG VSKVDVTFET RQAVVTFDDA DATA SEQUENCE KTSVQKLTKA TADAGYPSSV KQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.500 177.584 -0.139 0.000 0.000 1 A CA 0.000 51.995 52.037 -0.070 0.000 0.000 1 A CB 0.000 18.962 19.000 -0.064 0.000 0.000 2 T N 2.238 116.711 114.554 -0.135 0.000 2.870 2 T HA 0.488 4.838 4.350 0.000 0.000 0.300 2 T C -0.029 174.512 174.700 -0.264 0.000 0.989 2 T CA 0.484 62.471 62.100 -0.188 0.000 1.139 2 T CB 0.581 69.379 68.868 -0.117 0.000 0.920 2 T HN 0.638 nan 8.240 nan 0.000 0.537 3 Q N 1.459 120.986 119.800 -0.455 0.000 2.345 3 Q HA 0.436 4.776 4.340 0.000 0.000 0.275 3 Q C -1.435 174.313 176.000 -0.420 0.000 1.063 3 Q CA -0.638 54.872 55.803 -0.489 0.000 0.819 3 Q CB 1.938 30.230 28.738 -0.745 0.000 1.356 3 Q HN 0.590 nan 8.270 nan 0.000 0.418 4 T N 2.221 116.667 114.554 -0.179 0.000 2.807 4 T HA 0.583 4.933 4.350 0.000 0.000 0.279 4 T C -0.817 173.909 174.700 0.044 0.000 0.993 4 T CA -0.529 61.547 62.100 -0.040 0.000 0.970 4 T CB 1.135 69.992 68.868 -0.020 0.000 0.950 4 T HN 0.433 nan 8.240 nan 0.000 0.441 5 V N 0.857 120.860 119.914 0.149 0.000 2.735 5 V HA 0.784 4.904 4.120 0.000 0.000 0.310 5 V C -0.201 175.954 176.094 0.102 0.000 1.061 5 V CA -0.841 61.547 62.300 0.146 0.000 0.913 5 V CB 1.894 33.855 31.823 0.230 0.000 1.005 5 V HN 0.762 nan 8.190 nan 0.000 0.428 6 T N 5.755 120.350 114.554 0.069 0.000 2.767 6 T HA 0.659 5.009 4.350 0.000 0.000 0.288 6 T C -0.257 174.470 174.700 0.045 0.000 0.963 6 T CA -0.125 62.005 62.100 0.051 0.000 1.019 6 T CB 0.677 69.568 68.868 0.038 0.000 0.923 6 T HN 0.613 nan 8.240 nan 0.000 0.468 7 L N 2.750 123.996 121.223 0.037 0.000 2.307 7 L HA 0.454 4.794 4.340 0.000 0.000 0.284 7 L C 0.398 177.286 176.870 0.030 0.000 1.023 7 L CA -0.800 54.057 54.840 0.030 0.000 0.810 7 L CB 1.617 43.688 42.059 0.020 0.000 1.231 7 L HN 0.570 nan 8.230 nan 0.000 0.423 8 S N 2.146 117.864 115.700 0.031 0.000 2.537 8 S HA 0.456 4.926 4.470 0.000 0.000 0.275 8 S C 0.012 174.638 174.600 0.043 0.000 1.272 8 S CA -0.561 57.661 58.200 0.036 0.000 1.050 8 S CB 1.530 64.749 63.200 0.033 0.000 0.961 8 S HN 0.365 nan 8.310 nan 0.000 0.496 9 V N 5.041 124.987 119.914 0.054 0.000 2.462 9 V HA 0.214 4.334 4.120 0.000 0.000 0.257 9 V C -1.882 174.271 176.094 0.099 0.000 0.944 9 V CA -1.160 61.186 62.300 0.077 0.000 0.903 9 V CB 0.983 32.841 31.823 0.059 0.000 1.128 9 V HN 0.631 nan 8.190 nan 0.000 0.486 10 P HA -0.062 nan 4.420 nan 0.000 0.222 10 P C 1.561 178.930 177.300 0.115 0.000 1.147 10 P CA 1.265 64.415 63.100 0.084 0.000 0.790 10 P CB 0.374 32.110 31.700 0.060 0.000 0.780 11 G N -0.467 108.431 108.800 0.163 0.000 2.744 11 G HA2 -0.108 3.852 3.960 0.000 0.000 0.211 11 G HA3 -0.108 3.852 3.960 0.000 0.000 0.211 11 G C 0.941 176.036 174.900 0.324 0.000 1.143 11 G CA -0.216 45.021 45.100 0.229 0.000 0.788 11 G HN 0.257 nan 8.290 nan 0.000 0.534 12 M N 2.968 122.700 119.600 0.219 0.000 3.705 12 M HA 0.116 4.596 4.480 0.000 0.000 0.191 12 M C 1.772 178.209 176.300 0.228 0.000 1.570 12 M CA 0.403 55.759 55.300 0.092 0.000 1.714 12 M CB -0.146 32.447 32.600 -0.012 0.000 1.148 12 M HN 0.204 nan 8.290 nan 0.000 0.547 13 T N -2.702 112.012 114.554 0.267 0.000 2.990 13 T HA 0.105 4.455 4.350 0.000 0.000 0.250 13 T C 0.819 175.777 174.700 0.431 0.000 1.041 13 T CA 0.011 62.317 62.100 0.344 0.000 1.010 13 T CB -0.487 68.487 68.868 0.176 0.000 1.003 13 T HN 0.709 nan 8.240 nan 0.000 0.499 14 C N 2.087 121.552 119.300 0.276 0.000 2.520 14 C HA 0.687 5.147 4.460 0.000 0.000 0.376 14 C C 2.185 177.269 174.990 0.157 0.000 1.268 14 C CA -0.155 58.994 59.018 0.219 0.000 2.414 14 C CB 0.578 28.398 27.740 0.132 0.000 2.521 14 C HN 0.403 nan 8.230 nan 0.000 0.618 15 S N 2.110 117.910 115.700 0.167 0.000 2.368 15 S HA -0.199 4.271 4.470 0.000 0.000 0.226 15 S C 1.821 176.302 174.600 -0.199 0.000 1.044 15 S CA 2.038 60.264 58.200 0.043 0.000 1.062 15 S CB -0.723 62.526 63.200 0.083 0.000 0.931 15 S HN 1.247 nan 8.310 nan 0.000 0.440 16 A N -0.322 122.423 122.820 -0.124 0.000 2.275 16 A HA 0.206 4.527 4.320 0.000 0.000 0.212 16 A C 2.017 179.480 177.584 -0.202 0.000 1.201 16 A CA 0.148 52.094 52.037 -0.151 0.000 0.843 16 A CB -0.849 18.108 19.000 -0.072 0.000 0.873 16 A HN 0.596 nan 8.150 nan 0.000 0.492 17 C N -0.225 118.926 119.300 -0.249 0.000 2.440 17 C HA -0.019 4.441 4.460 0.000 0.000 0.278 17 C C 0.095 174.829 174.990 -0.427 0.000 1.295 17 C CA 1.233 60.049 59.018 -0.336 0.000 1.738 17 C CB -1.203 26.395 27.740 -0.237 0.000 1.987 17 C HN 0.464 nan 8.230 nan 0.000 0.492 18 P HA -0.120 nan 4.420 nan 0.000 0.214 18 P C 1.549 178.697 177.300 -0.254 0.000 1.163 18 P CA 1.534 64.422 63.100 -0.354 0.000 0.889 18 P CB -0.207 31.233 31.700 -0.433 0.000 0.790 19 I N -1.518 118.913 120.570 -0.232 0.000 2.394 19 I HA -0.175 3.995 4.170 0.000 0.000 0.251 19 I C 1.931 177.960 176.117 -0.146 0.000 1.136 19 I CA 1.559 62.764 61.300 -0.158 0.000 1.425 19 I CB -1.323 36.601 38.000 -0.128 0.000 1.079 19 I HN 0.041 nan 8.210 nan 0.000 0.425 20 T N 1.263 115.708 114.554 -0.181 0.000 2.674 20 T HA -0.127 4.223 4.350 0.000 0.000 0.265 20 T C 2.121 176.721 174.700 -0.167 0.000 1.039 20 T CA 1.343 63.348 62.100 -0.157 0.000 1.150 20 T CB -0.340 68.426 68.868 -0.170 0.000 0.864 20 T HN 0.104 nan 8.240 nan 0.000 0.427 21 V N 1.490 121.245 119.914 -0.265 0.000 2.295 21 V HA -0.167 3.953 4.120 0.000 0.000 0.246 21 V C 2.495 178.521 176.094 -0.113 0.000 1.049 21 V CA 1.697 63.874 62.300 -0.206 0.000 1.024 21 V CB -0.579 31.073 31.823 -0.286 0.000 0.648 21 V HN 0.439 nan 8.190 nan 0.000 0.447 22 K N 0.308 120.640 120.400 -0.113 0.000 2.034 22 K HA -0.276 4.044 4.320 0.000 0.000 0.214 22 K C 2.276 178.845 176.600 -0.053 0.000 1.051 22 K CA 2.009 58.253 56.287 -0.072 0.000 0.931 22 K CB -0.195 32.261 32.500 -0.074 0.000 0.715 22 K HN 0.384 nan 8.250 nan 0.000 0.446 23 K N -0.188 120.178 120.400 -0.058 0.000 2.032 23 K HA -0.168 4.152 4.320 0.000 0.000 0.209 23 K C 2.225 178.808 176.600 -0.028 0.000 1.048 23 K CA 1.395 57.659 56.287 -0.039 0.000 0.927 23 K CB -0.246 32.231 32.500 -0.038 0.000 0.712 23 K HN 0.266 nan 8.250 nan 0.000 0.441 24 A N 1.432 124.234 122.820 -0.029 0.000 1.908 24 A HA -0.163 4.157 4.320 0.000 0.000 0.218 24 A C 2.139 179.713 177.584 -0.017 0.000 1.181 24 A CA 1.421 53.451 52.037 -0.013 0.000 0.627 24 A CB -0.564 18.436 19.000 0.001 0.000 0.818 24 A HN 0.195 nan 8.150 nan 0.000 0.445 25 I N -0.338 120.218 120.570 -0.025 0.000 2.286 25 I HA -0.179 3.991 4.170 0.000 0.000 0.245 25 I C 2.572 178.676 176.117 -0.020 0.000 1.104 25 I CA 1.250 62.533 61.300 -0.027 0.000 1.397 25 I CB -0.277 37.706 38.000 -0.029 0.000 1.072 25 I HN 0.207 nan 8.210 nan 0.000 0.417 26 S N 0.738 116.429 115.700 -0.015 0.000 2.402 26 S HA -0.192 4.278 4.470 0.000 0.000 0.233 26 S C 1.899 176.496 174.600 -0.005 0.000 1.030 26 S CA 1.214 59.410 58.200 -0.006 0.000 1.003 26 S CB -0.253 62.941 63.200 -0.009 0.000 0.813 26 S HN 0.378 nan 8.310 nan 0.000 0.477 27 K N 1.020 121.414 120.400 -0.009 0.000 2.211 27 K HA 0.018 4.338 4.320 0.000 0.000 0.203 27 K C 0.326 176.921 176.600 -0.008 0.000 1.050 27 K CA 0.417 56.699 56.287 -0.007 0.000 0.945 27 K CB -0.298 32.197 32.500 -0.008 0.000 0.732 27 K HN 0.230 nan 8.250 nan 0.000 0.451 28 V N 3.861 123.766 119.914 -0.015 0.000 2.529 28 V HA -0.069 4.051 4.120 0.000 0.000 0.292 28 V C 0.508 176.598 176.094 -0.008 0.000 1.028 28 V CA -0.141 62.146 62.300 -0.022 0.000 1.074 28 V CB 0.309 32.102 31.823 -0.050 0.000 0.958 28 V HN 0.333 nan 8.190 nan 0.000 0.481 29 E N 4.438 124.636 120.200 -0.003 0.000 2.376 29 E HA 0.422 4.772 4.350 0.000 0.000 0.266 29 E C 0.943 177.558 176.600 0.024 0.000 1.009 29 E CA 0.225 56.632 56.400 0.011 0.000 0.902 29 E CB 0.616 30.321 29.700 0.009 0.000 0.972 29 E HN 0.979 nan 8.360 nan 0.000 0.439 30 G N 2.275 111.103 108.800 0.046 0.000 2.201 30 G HA2 -0.242 3.718 3.960 0.000 0.000 0.212 30 G HA3 -0.242 3.718 3.960 0.000 0.000 0.212 30 G C 0.050 175.031 174.900 0.135 0.000 0.994 30 G CA -0.090 45.063 45.100 0.088 0.000 0.644 30 G HN 0.535 nan 8.290 nan 0.000 0.508 31 V N 2.674 122.644 119.914 0.094 0.000 2.432 31 V HA 0.483 4.603 4.120 0.000 0.000 0.271 31 V C 1.595 177.739 176.094 0.083 0.000 1.046 31 V CA 0.831 63.199 62.300 0.112 0.000 0.945 31 V CB 1.357 33.212 31.823 0.053 0.000 0.992 31 V HN 0.714 nan 8.190 nan 0.000 0.471 32 S N 3.837 119.593 115.700 0.093 0.000 2.468 32 S HA 0.201 4.671 4.470 0.000 0.000 0.226 32 S C 0.553 175.177 174.600 0.040 0.000 1.051 32 S CA -0.033 58.198 58.200 0.052 0.000 0.943 32 S CB 0.279 63.502 63.200 0.039 0.000 0.810 32 S HN 0.620 nan 8.310 nan 0.000 0.509 33 K N 0.252 120.682 120.400 0.050 0.000 2.523 33 K HA 0.637 4.957 4.320 0.000 0.000 0.257 33 K C -2.262 174.364 176.600 0.042 0.000 0.932 33 K CA -0.661 55.647 56.287 0.035 0.000 0.812 33 K CB 2.472 34.988 32.500 0.027 0.000 1.326 33 K HN 0.047 nan 8.250 nan 0.000 0.433 34 V N 3.252 123.180 119.914 0.024 0.000 2.524 34 V HA 0.349 4.469 4.120 0.000 0.000 0.297 34 V C -1.453 174.645 176.094 0.006 0.000 1.035 34 V CA -0.894 61.417 62.300 0.017 0.000 0.867 34 V CB 1.785 33.611 31.823 0.005 0.000 1.004 34 V HN 0.783 nan 8.190 nan 0.000 0.426 35 D N 3.989 124.394 120.400 0.010 0.000 2.441 35 D HA 0.417 5.057 4.640 0.000 0.000 0.231 35 D C -0.098 176.204 176.300 0.003 0.000 1.073 35 D CA -0.042 53.961 54.000 0.004 0.000 0.850 35 D CB 2.490 43.296 40.800 0.010 0.000 1.062 35 D HN 0.504 nan 8.370 nan 0.000 0.524 36 V N 0.429 120.337 119.914 -0.010 0.000 2.539 36 V HA 0.720 4.840 4.120 0.000 0.000 0.292 36 V C 0.116 176.215 176.094 0.008 0.000 1.045 36 V CA -0.273 62.020 62.300 -0.012 0.000 0.945 36 V CB 1.803 33.596 31.823 -0.050 0.000 0.993 36 V HN 0.352 nan 8.190 nan 0.000 0.464 37 T N 5.246 119.821 114.554 0.036 0.000 2.892 37 T HA 0.354 4.705 4.350 0.000 0.000 0.311 37 T C 0.309 175.099 174.700 0.151 0.000 1.033 37 T CA -0.167 61.979 62.100 0.076 0.000 0.991 37 T CB 0.968 69.872 68.868 0.061 0.000 0.981 37 T HN 0.721 nan 8.240 nan 0.000 0.457 38 F N 2.489 122.428 119.950 -0.018 0.000 2.027 38 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 38 F C 2.488 178.282 175.800 -0.010 0.000 1.129 38 F CA 1.683 59.672 58.000 -0.019 0.000 1.195 38 F CB 0.262 39.252 39.000 -0.017 0.000 0.960 38 F HN 0.665 nan 8.300 nan 0.000 0.485 39 E N -0.593 119.684 120.200 0.128 0.000 2.130 39 E HA -0.267 4.083 4.350 0.000 0.000 0.196 39 E C 1.584 178.180 176.600 -0.008 0.000 0.998 39 E CA 1.891 58.265 56.400 -0.043 0.000 0.806 39 E CB -0.069 29.612 29.700 -0.031 0.000 0.738 39 E HN 0.496 nan 8.360 nan 0.000 0.459 40 T N -2.648 111.932 114.554 0.043 0.000 3.069 40 T HA 0.209 4.559 4.350 0.000 0.000 0.252 40 T C 0.177 174.909 174.700 0.055 0.000 1.053 40 T CA -0.267 61.855 62.100 0.037 0.000 0.964 40 T CB 0.070 68.957 68.868 0.032 0.000 1.005 40 T HN 0.021 nan 8.240 nan 0.000 0.532 41 R N 1.774 122.329 120.500 0.092 0.000 3.092 41 R HA -0.177 4.163 4.340 0.000 0.000 0.245 41 R C -0.160 176.178 176.300 0.064 0.000 0.881 41 R CA 1.109 57.269 56.100 0.100 0.000 0.614 41 R CB -2.346 28.010 30.300 0.093 0.000 1.128 41 R HN 0.921 nan 8.270 nan 0.000 0.483 42 Q N -1.087 118.746 119.800 0.055 0.000 2.501 42 Q HA 0.879 5.219 4.340 0.000 0.000 0.288 42 Q C -1.315 174.700 176.000 0.024 0.000 1.051 42 Q CA -0.931 54.894 55.803 0.037 0.000 0.788 42 Q CB 2.427 31.187 28.738 0.036 0.000 1.469 42 Q HN 0.214 nan 8.270 nan 0.000 0.416 43 A N 0.920 123.752 122.820 0.019 0.000 2.455 43 A HA 0.676 4.996 4.320 0.000 0.000 0.300 43 A C -1.333 176.266 177.584 0.026 0.000 1.040 43 A CA -0.692 51.352 52.037 0.012 0.000 0.697 43 A CB 2.029 21.028 19.000 -0.002 0.000 1.265 43 A HN 0.472 nan 8.150 nan 0.000 0.407 44 V N 2.558 122.490 119.914 0.030 0.000 2.378 44 V HA 0.501 4.621 4.120 0.000 0.000 0.288 44 V C -0.415 175.714 176.094 0.058 0.000 1.016 44 V CA -0.543 61.784 62.300 0.045 0.000 0.840 44 V CB 1.275 33.120 31.823 0.036 0.000 0.994 44 V HN 0.660 nan 8.190 nan 0.000 0.431 45 V N 3.693 123.664 119.914 0.095 0.000 2.417 45 V HA 0.502 4.622 4.120 0.000 0.000 0.291 45 V C 0.274 176.502 176.094 0.224 0.000 1.024 45 V CA -0.300 62.083 62.300 0.138 0.000 0.861 45 V CB 2.004 33.898 31.823 0.118 0.000 0.985 45 V HN 0.885 nan 8.190 nan 0.000 0.436 46 T N 6.500 121.157 114.554 0.172 0.000 2.794 46 T HA 0.778 5.128 4.350 0.000 0.000 0.280 46 T C -0.639 174.183 174.700 0.204 0.000 0.987 46 T CA -0.144 62.025 62.100 0.115 0.000 0.993 46 T CB 0.575 69.466 68.868 0.038 0.000 0.939 46 T HN 0.615 nan 8.240 nan 0.000 0.449 47 F N 0.066 120.016 119.950 -0.000 0.000 2.668 47 F HA 0.640 5.167 4.527 0.000 0.000 0.309 47 F C -1.267 174.534 175.800 0.000 0.000 1.117 47 F CA -1.380 56.620 58.000 0.000 0.000 0.951 47 F CB 1.204 40.205 39.000 0.001 0.000 1.323 47 F HN 0.272 nan 8.300 nan 0.000 0.451 48 D N 2.016 122.489 120.400 0.122 0.000 2.313 48 D HA 0.147 4.787 4.640 0.000 0.000 0.239 48 D C 0.192 176.591 176.300 0.165 0.000 1.142 48 D CA -0.142 53.872 54.000 0.025 0.000 0.847 48 D CB 1.180 42.009 40.800 0.049 0.000 1.082 48 D HN 0.706 nan 8.370 nan 0.000 0.480 49 D N 2.436 122.850 120.400 0.023 0.000 2.349 49 D HA 0.005 4.646 4.640 0.000 0.000 0.224 49 D C 1.147 177.521 176.300 0.125 0.000 1.029 49 D CA 0.007 54.119 54.000 0.186 0.000 0.879 49 D CB 0.063 40.897 40.800 0.056 0.000 0.906 49 D HN 0.249 nan 8.370 nan 0.000 0.528 50 A N -0.164 122.701 122.820 0.076 0.000 2.147 50 A HA 0.163 4.483 4.320 0.000 0.000 0.211 50 A C 1.906 179.528 177.584 0.063 0.000 1.160 50 A CA 0.310 52.381 52.037 0.057 0.000 0.781 50 A CB 0.057 19.075 19.000 0.030 0.000 0.842 50 A HN 0.047 nan 8.150 nan 0.000 0.475 51 K N -1.528 118.925 120.400 0.088 0.000 2.335 51 K HA 0.197 4.517 4.320 0.000 0.000 0.195 51 K C 0.694 177.338 176.600 0.074 0.000 1.058 51 K CA 0.931 57.262 56.287 0.074 0.000 0.988 51 K CB 0.562 33.105 32.500 0.072 0.000 0.880 51 K HN 0.338 nan 8.250 nan 0.000 0.513 52 T N -1.625 112.999 114.554 0.117 0.000 2.654 52 T HA 0.593 4.943 4.350 0.000 0.000 0.289 52 T C -1.623 173.111 174.700 0.057 0.000 1.062 52 T CA -0.502 61.627 62.100 0.049 0.000 1.041 52 T CB 1.180 70.037 68.868 -0.018 0.000 1.417 52 T HN 0.114 nan 8.240 nan 0.000 0.510 53 S N -0.448 115.190 115.700 -0.104 0.000 2.596 53 S HA 0.511 4.981 4.470 0.000 0.000 0.270 53 S C 0.696 175.118 174.600 -0.296 0.000 1.155 53 S CA -0.421 57.719 58.200 -0.100 0.000 0.827 53 S CB 1.062 64.253 63.200 -0.015 0.000 1.130 53 S HN 0.409 nan 8.310 nan 0.000 0.467 54 V N 1.764 121.553 119.914 -0.210 0.000 2.626 54 V HA -0.146 3.974 4.120 0.000 0.000 0.252 54 V C 2.886 178.899 176.094 -0.135 0.000 1.067 54 V CA 2.284 64.457 62.300 -0.211 0.000 1.081 54 V CB -1.002 30.786 31.823 -0.057 0.000 0.686 54 V HN 0.987 nan 8.190 nan 0.000 0.468 55 Q N -0.001 119.747 119.800 -0.086 0.000 2.124 55 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 55 Q C 2.144 178.101 176.000 -0.072 0.000 0.977 55 Q CA 1.426 57.193 55.803 -0.059 0.000 0.850 55 Q CB 0.009 28.726 28.738 -0.034 0.000 0.901 55 Q HN 0.410 nan 8.270 nan 0.000 0.429 56 K N 0.588 120.929 120.400 -0.098 0.000 2.103 56 K HA -0.027 4.293 4.320 0.000 0.000 0.204 56 K C 2.141 178.680 176.600 -0.102 0.000 1.052 56 K CA 0.723 56.957 56.287 -0.089 0.000 0.945 56 K CB -0.292 32.150 32.500 -0.097 0.000 0.722 56 K HN 0.320 nan 8.250 nan 0.000 0.443 57 L N 1.056 122.186 121.223 -0.156 0.000 2.027 57 L HA -0.152 4.188 4.340 0.000 0.000 0.206 57 L C 2.570 179.389 176.870 -0.084 0.000 1.074 57 L CA 1.831 56.581 54.840 -0.151 0.000 0.745 57 L CB -1.076 40.844 42.059 -0.232 0.000 0.898 57 L HN 0.280 nan 8.230 nan 0.000 0.433 58 T N -1.870 112.640 114.554 -0.074 0.000 2.777 58 T HA -0.248 4.102 4.350 0.000 0.000 0.266 58 T C 1.805 176.494 174.700 -0.019 0.000 1.040 58 T CA 1.400 63.479 62.100 -0.035 0.000 1.141 58 T CB -0.273 68.579 68.868 -0.026 0.000 0.868 58 T HN 0.209 nan 8.240 nan 0.000 0.444 59 K N 2.097 122.481 120.400 -0.027 0.000 2.097 59 K HA 0.104 4.424 4.320 0.000 0.000 0.206 59 K C 2.506 179.099 176.600 -0.011 0.000 1.049 59 K CA 1.267 57.543 56.287 -0.018 0.000 0.933 59 K CB -0.804 31.682 32.500 -0.023 0.000 0.717 59 K HN 0.366 nan 8.250 nan 0.000 0.442 60 A N 0.824 123.633 122.820 -0.019 0.000 1.883 60 A HA -0.215 4.105 4.320 0.000 0.000 0.217 60 A C 2.385 179.982 177.584 0.020 0.000 1.186 60 A CA 2.530 54.562 52.037 -0.008 0.000 0.624 60 A CB -1.562 17.424 19.000 -0.024 0.000 0.822 60 A HN 0.702 nan 8.150 nan 0.000 0.444 61 T N -2.237 112.334 114.554 0.029 0.000 2.737 61 T HA 0.079 4.429 4.350 0.000 0.000 0.265 61 T C 2.001 176.762 174.700 0.102 0.000 1.038 61 T CA 1.827 63.976 62.100 0.083 0.000 1.144 61 T CB -0.749 68.166 68.868 0.077 0.000 0.866 61 T HN 0.653 nan 8.240 nan 0.000 0.434 62 A N 2.322 125.170 122.820 0.047 0.000 1.917 62 A HA -0.168 4.152 4.320 0.000 0.000 0.219 62 A C 2.194 179.775 177.584 -0.005 0.000 1.182 62 A CA 2.041 54.085 52.037 0.011 0.000 0.633 62 A CB -1.100 17.898 19.000 -0.002 0.000 0.819 62 A HN 0.514 nan 8.150 nan 0.000 0.448 63 D N -0.191 120.213 120.400 0.007 0.000 2.182 63 D HA -0.049 4.591 4.640 0.000 0.000 0.201 63 D C 1.959 178.265 176.300 0.010 0.000 0.986 63 D CA 1.448 55.449 54.000 0.002 0.000 0.847 63 D CB -0.259 40.545 40.800 0.005 0.000 0.942 63 D HN 0.466 nan 8.370 nan 0.000 0.467 64 A N -0.916 121.935 122.820 0.051 0.000 2.169 64 A HA 0.424 4.744 4.320 0.000 0.000 0.212 64 A C 1.781 179.383 177.584 0.030 0.000 1.153 64 A CA 1.284 53.381 52.037 0.100 0.000 0.756 64 A CB 0.212 19.333 19.000 0.202 0.000 0.813 64 A HN 0.280 nan 8.150 nan 0.000 0.471 65 G N -2.678 106.040 108.800 -0.137 0.000 2.260 65 G HA2 -0.169 3.791 3.960 0.000 0.000 0.179 65 G HA3 -0.169 3.791 3.960 0.000 0.000 0.179 65 G C -0.145 174.274 174.900 -0.802 0.000 1.002 65 G CA -0.002 44.786 45.100 -0.521 0.000 0.677 65 G HN 0.433 nan 8.290 nan 0.000 0.486 66 Y N 1.633 121.930 120.300 -0.004 0.000 2.748 66 Y HA 0.464 5.014 4.550 -0.000 0.000 0.359 66 Y C -2.291 173.607 175.900 -0.003 0.000 1.030 66 Y CA -2.601 55.499 58.100 -0.001 0.000 1.169 66 Y CB 1.223 39.682 38.460 -0.002 0.000 1.127 66 Y HN -0.021 nan 8.280 nan 0.000 0.644 67 P HA 0.004 nan 4.420 nan 0.000 0.265 67 P C 0.017 177.354 177.300 0.060 0.000 1.187 67 P CA 0.473 63.596 63.100 0.039 0.000 0.766 67 P CB 1.033 32.737 31.700 0.007 0.000 0.820 68 S N 0.827 116.552 115.700 0.042 0.000 2.667 68 S HA 0.859 5.329 4.470 0.000 0.000 0.292 68 S C -0.716 173.897 174.600 0.022 0.000 1.126 68 S CA -0.629 57.594 58.200 0.038 0.000 0.881 68 S CB 1.619 64.841 63.200 0.036 0.000 1.132 68 S HN 0.518 nan 8.310 nan 0.000 0.492 69 S N -0.286 115.427 115.700 0.022 0.000 2.556 69 S HA 0.648 5.118 4.470 0.000 0.000 0.271 69 S C -0.953 173.659 174.600 0.020 0.000 1.135 69 S CA -0.873 57.338 58.200 0.017 0.000 0.858 69 S CB 0.905 64.115 63.200 0.018 0.000 1.114 69 S HN 0.892 nan 8.310 nan 0.000 0.468 70 V N 2.148 122.074 119.914 0.020 0.000 2.479 70 V HA 0.244 4.364 4.120 0.000 0.000 0.281 70 V C 0.667 176.777 176.094 0.028 0.000 1.031 70 V CA -0.106 62.211 62.300 0.029 0.000 1.038 70 V CB 0.479 32.323 31.823 0.035 0.000 0.981 70 V HN 0.911 nan 8.190 nan 0.000 0.478 71 K N 5.379 125.797 120.400 0.030 0.000 2.220 71 K HA 0.212 4.532 4.320 0.000 0.000 0.283 71 K C 0.372 176.988 176.600 0.028 0.000 1.098 71 K CA -0.106 56.197 56.287 0.027 0.000 0.928 71 K CB 0.219 32.735 32.500 0.027 0.000 1.214 71 K HN 0.731 nan 8.250 nan 0.000 0.442 72 Q N 0.000 119.815 119.800 0.025 0.000 2.315 72 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 72 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 72 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 72 Q HN 0.000 nan 8.270 nan 0.000 0.481