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 3dml_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELRLLXFEQP GCLYCARWDA EIAPQYPLTD EGRAAPVQRL QXRDPLPPGL DATA SEQUENCE ELARPVTFTP TFVLXAGDVE SGRLEGYPGE DFFWPXLARL IGQAEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.628 176.600 0.046 0.000 1.382 2 E CA 0.000 56.422 56.400 0.037 0.000 0.976 2 E CB 0.000 29.719 29.700 0.031 0.000 0.812 3 L N 2.866 124.120 121.223 0.053 0.000 2.349 3 L HA 0.584 4.925 4.340 0.002 0.000 0.275 3 L C 0.495 177.415 176.870 0.084 0.000 1.115 3 L CA 0.118 54.998 54.840 0.068 0.000 0.820 3 L CB 0.492 42.593 42.059 0.071 0.000 1.135 3 L HN 0.326 nan 8.230 nan 0.000 0.445 4 R N 2.917 123.472 120.500 0.092 0.000 2.740 4 R HA 0.709 5.051 4.340 0.002 0.000 0.273 4 R C -1.819 174.555 176.300 0.122 0.000 0.998 4 R CA -1.019 55.147 56.100 0.109 0.000 0.900 4 R CB 1.381 31.728 30.300 0.079 0.000 1.223 4 R HN 0.359 nan 8.270 nan 0.000 0.466 5 L N 3.184 124.497 121.223 0.150 0.000 2.276 5 L HA 0.423 4.765 4.340 0.002 0.000 0.286 5 L C -0.773 176.135 176.870 0.063 0.000 1.024 5 L CA -0.588 54.339 54.840 0.146 0.000 0.826 5 L CB 1.241 43.427 42.059 0.212 0.000 1.211 5 L HN 0.645 nan 8.230 nan 0.000 0.422 9 E N 2.383 122.534 120.200 -0.081 0.000 2.393 9 E HA 0.814 5.165 4.350 0.002 0.000 0.265 9 E C -1.604 174.959 176.600 -0.061 0.000 0.941 9 E CA -1.155 55.180 56.400 -0.109 0.000 0.801 9 E CB 3.227 32.849 29.700 -0.130 0.000 1.313 9 E HN 0.574 nan 8.360 nan 0.000 0.435 10 Q N -1.065 118.692 119.800 -0.071 0.000 2.482 10 Q HA 0.502 4.843 4.340 0.002 0.000 0.286 10 Q C -2.985 172.984 176.000 -0.051 0.000 1.007 10 Q CA -2.353 53.417 55.803 -0.056 0.000 0.801 10 Q CB 1.501 30.200 28.738 -0.065 0.000 1.455 10 Q HN 0.220 nan 8.270 nan 0.000 0.398 11 P HA 0.116 nan 4.420 nan 0.000 0.265 11 P C 0.467 177.747 177.300 -0.034 0.000 1.193 11 P CA 1.721 64.802 63.100 -0.032 0.000 0.765 11 P CB 0.405 32.089 31.700 -0.026 0.000 0.823 12 G N 1.855 110.638 108.800 -0.028 0.000 2.155 12 G HA2 -0.283 3.679 3.960 0.002 0.000 0.257 12 G HA3 -0.283 3.679 3.960 0.002 0.000 0.257 12 G C 0.348 175.232 174.900 -0.026 0.000 0.983 12 G CA -0.070 45.015 45.100 -0.025 0.000 0.676 12 G HN 0.773 nan 8.290 nan 0.000 0.528 13 C N 1.318 120.599 119.300 -0.031 0.000 2.383 13 C HA 0.557 5.019 4.460 0.002 0.000 0.350 13 C C 2.280 177.274 174.990 0.006 0.000 1.173 13 C CA 0.026 59.030 59.018 -0.024 0.000 1.645 13 C CB -1.058 26.649 27.740 -0.055 0.000 2.221 13 C HN 0.573 nan 8.230 nan 0.000 0.528 14 L N 5.312 126.541 121.223 0.010 0.000 2.046 14 L HA -0.079 4.263 4.340 0.002 0.000 0.208 14 L C 1.667 178.500 176.870 -0.063 0.000 1.077 14 L CA 2.003 56.813 54.840 -0.049 0.000 0.747 14 L CB -0.381 41.613 42.059 -0.109 0.000 0.896 14 L HN 0.821 nan 8.230 nan 0.000 0.432 15 Y N -1.338 119.007 120.300 0.075 0.000 2.293 15 Y HA -0.249 4.302 4.550 0.002 0.000 0.291 15 Y C 2.690 178.703 175.900 0.189 0.000 1.137 15 Y CA 1.345 59.553 58.100 0.180 0.000 1.202 15 Y CB -0.762 37.819 38.460 0.203 0.000 0.990 15 Y HN 0.317 nan 8.280 nan 0.000 0.537 16 C N -0.455 118.955 119.300 0.183 0.000 2.413 16 C HA -0.256 4.206 4.460 0.002 0.000 0.276 16 C C 3.021 178.079 174.990 0.113 0.000 1.236 16 C CA 1.245 60.312 59.018 0.083 0.000 1.735 16 C CB -1.487 26.242 27.740 -0.018 0.000 2.031 16 C HN 0.637 nan 8.230 nan 0.000 0.474 17 A N 0.287 123.148 122.820 0.069 0.000 1.933 17 A HA -0.174 4.147 4.320 0.002 0.000 0.218 17 A C 2.236 179.855 177.584 0.058 0.000 1.175 17 A CA 1.376 53.440 52.037 0.045 0.000 0.628 17 A CB -0.523 18.481 19.000 0.007 0.000 0.814 17 A HN 0.675 nan 8.150 nan 0.000 0.444 18 R N -2.254 118.300 120.500 0.090 0.000 2.081 18 R HA -0.204 4.138 4.340 0.002 0.000 0.235 18 R C 2.043 178.421 176.300 0.129 0.000 1.131 18 R CA 1.656 57.843 56.100 0.146 0.000 0.960 18 R CB -0.390 30.053 30.300 0.238 0.000 0.856 18 R HN 0.785 nan 8.270 nan 0.000 0.436 19 W N 2.363 123.543 121.300 -0.199 0.000 2.381 19 W HA -0.164 4.497 4.660 0.002 0.000 0.301 19 W C 1.403 177.711 176.519 -0.351 0.000 1.205 19 W CA 1.429 58.384 57.345 -0.650 0.000 1.285 19 W CB -0.079 28.973 29.460 -0.681 0.000 1.133 19 W HN 0.028 nan 8.180 nan 0.000 0.521 20 D N 0.051 120.509 120.400 0.096 0.000 2.149 20 D HA -0.194 4.447 4.640 0.002 0.000 0.198 20 D C 2.190 178.414 176.300 -0.127 0.000 0.990 20 D CA 1.997 56.001 54.000 0.007 0.000 0.839 20 D CB -0.835 40.013 40.800 0.079 0.000 0.948 20 D HN 0.274 nan 8.370 nan 0.000 0.460 21 A N 0.377 123.141 122.820 -0.094 0.000 1.930 21 A HA -0.084 4.237 4.320 0.002 0.000 0.215 21 A C 2.025 179.537 177.584 -0.122 0.000 1.176 21 A CA 1.025 53.014 52.037 -0.080 0.000 0.632 21 A CB -0.086 18.897 19.000 -0.028 0.000 0.819 21 A HN 0.149 nan 8.150 nan 0.000 0.445 22 E N -0.898 119.193 120.200 -0.183 0.000 2.132 22 E HA 0.083 4.434 4.350 0.002 0.000 0.193 22 E C 1.593 178.022 176.600 -0.284 0.000 0.951 22 E CA 0.440 56.755 56.400 -0.143 0.000 0.843 22 E CB 0.064 29.772 29.700 0.014 0.000 0.807 22 E HN 0.430 nan 8.360 nan 0.000 0.467 23 I N 0.816 120.952 120.570 -0.722 0.000 2.729 23 I HA 0.059 4.231 4.170 0.002 0.000 0.256 23 I C 2.455 178.064 176.117 -0.847 0.000 1.115 23 I CA 0.643 61.381 61.300 -0.936 0.000 1.446 23 I CB -1.181 35.643 38.000 -1.959 0.000 1.176 23 I HN -0.017 nan 8.210 nan 0.000 0.446 24 A N 2.319 124.434 122.820 -1.176 0.000 1.903 24 A HA -0.173 4.148 4.320 0.002 0.000 0.219 24 A C 0.076 177.536 177.584 -0.207 0.000 1.191 24 A CA 2.197 53.818 52.037 -0.693 0.000 0.638 24 A CB -2.180 16.577 19.000 -0.405 0.000 0.823 24 A HN 0.293 nan 8.150 nan 0.000 0.451 25 P HA -0.156 nan 4.420 nan 0.000 0.217 25 P C 1.340 178.645 177.300 0.010 0.000 1.150 25 P CA 1.508 64.579 63.100 -0.048 0.000 0.832 25 P CB -0.143 31.527 31.700 -0.049 0.000 0.787 26 Q N -2.282 117.537 119.800 0.031 0.000 2.187 26 Q HA -0.152 4.189 4.340 0.002 0.000 0.199 26 Q C 2.028 178.135 176.000 0.177 0.000 0.957 26 Q CA 0.757 56.622 55.803 0.103 0.000 0.857 26 Q CB -0.712 28.134 28.738 0.179 0.000 0.929 26 Q HN 0.251 nan 8.270 nan 0.000 0.453 27 Y N 3.075 123.430 120.300 0.092 0.000 2.040 27 Y HA -0.194 4.357 4.550 0.002 0.000 0.275 27 Y C -0.635 175.376 175.900 0.186 0.000 1.171 27 Y CA 2.055 60.285 58.100 0.216 0.000 1.123 27 Y CB -0.876 37.637 38.460 0.088 0.000 0.963 27 Y HN 0.096 nan 8.280 nan 0.000 0.493 28 P HA -0.082 nan 4.420 nan 0.000 0.237 28 P C 0.812 178.111 177.300 -0.002 0.000 1.178 28 P CA 1.377 64.514 63.100 0.061 0.000 0.766 28 P CB -0.148 31.630 31.700 0.129 0.000 0.876 29 L N -0.621 120.600 121.223 -0.002 0.000 2.607 29 L HA 0.137 4.478 4.340 0.002 0.000 0.228 29 L C 1.263 178.095 176.870 -0.063 0.000 1.123 29 L CA 0.227 55.054 54.840 -0.022 0.000 0.890 29 L CB -0.554 41.501 42.059 -0.006 0.000 1.103 29 L HN 0.024 nan 8.230 nan 0.000 0.468 30 T N -5.532 108.962 114.554 -0.100 0.000 2.943 30 T HA 0.235 4.586 4.350 0.002 0.000 0.284 30 T C 0.613 175.225 174.700 -0.146 0.000 1.015 30 T CA -0.727 61.278 62.100 -0.159 0.000 1.042 30 T CB 1.996 70.715 68.868 -0.248 0.000 1.055 30 T HN -0.141 nan 8.240 nan 0.000 0.500 31 D N 0.915 121.233 120.400 -0.136 0.000 2.133 31 D HA -0.092 4.549 4.640 0.002 0.000 0.195 31 D C 1.857 178.108 176.300 -0.082 0.000 0.997 31 D CA 1.496 55.439 54.000 -0.095 0.000 0.840 31 D CB -0.142 40.608 40.800 -0.084 0.000 0.947 31 D HN 0.768 nan 8.370 nan 0.000 0.452 32 E N 0.009 120.162 120.200 -0.079 0.000 2.051 32 E HA -0.064 4.287 4.350 0.002 0.000 0.192 32 E C 2.232 178.759 176.600 -0.121 0.000 0.991 32 E CA 1.310 57.709 56.400 -0.002 0.000 0.799 32 E CB -0.561 29.258 29.700 0.198 0.000 0.748 32 E HN 0.324 nan 8.360 nan 0.000 0.449 33 G N 0.330 108.875 108.800 -0.425 0.000 2.422 33 G HA2 -0.290 3.671 3.960 0.002 0.000 0.218 33 G HA3 -0.290 3.671 3.960 0.002 0.000 0.218 33 G C 1.485 176.221 174.900 -0.273 0.000 1.146 33 G CA 0.684 45.202 45.100 -0.971 0.000 0.769 33 G HN 0.116 nan 8.290 nan 0.000 0.547 34 R N 0.230 120.644 120.500 -0.143 0.000 2.153 34 R HA 0.215 4.556 4.340 0.002 0.000 0.218 34 R C 2.895 179.198 176.300 0.004 0.000 1.072 34 R CA 0.803 56.880 56.100 -0.039 0.000 0.990 34 R CB -0.150 30.127 30.300 -0.038 0.000 0.889 34 R HN 0.333 nan 8.270 nan 0.000 0.452 35 A N 0.902 123.723 122.820 0.003 0.000 1.968 35 A HA 0.151 4.473 4.320 0.002 0.000 0.217 35 A C 1.189 178.818 177.584 0.075 0.000 1.169 35 A CA 1.297 53.355 52.037 0.034 0.000 0.638 35 A CB 0.176 19.195 19.000 0.031 0.000 0.812 35 A HN 0.264 nan 8.150 nan 0.000 0.446 36 A N 0.004 122.896 122.820 0.119 0.000 3.082 36 A HA 0.607 4.928 4.320 0.002 0.000 0.328 36 A C -3.031 174.739 177.584 0.311 0.000 1.089 36 A CA -1.359 50.795 52.037 0.195 0.000 0.802 36 A CB 0.269 19.402 19.000 0.222 0.000 1.138 36 A HN 0.110 nan 8.150 nan 0.000 0.474 37 P HA 0.073 nan 4.420 nan 0.000 0.265 37 P C 0.285 177.764 177.300 0.297 0.000 1.193 37 P CA 0.309 63.585 63.100 0.295 0.000 0.765 37 P CB 0.954 32.755 31.700 0.168 0.000 0.823 38 V N 4.296 124.417 119.914 0.345 0.000 2.607 38 V HA 0.207 4.328 4.120 0.002 0.000 0.289 38 V C -0.247 175.894 176.094 0.078 0.000 1.053 38 V CA 0.189 62.582 62.300 0.155 0.000 0.996 38 V CB 0.801 32.652 31.823 0.047 0.000 0.995 38 V HN 0.453 nan 8.190 nan 0.000 0.476 39 Q N 5.082 124.876 119.800 -0.011 0.000 2.292 39 Q HA 0.510 4.851 4.340 0.002 0.000 0.270 39 Q C -0.939 174.959 176.000 -0.170 0.000 1.024 39 Q CA -0.485 55.281 55.803 -0.063 0.000 0.768 39 Q CB 2.197 30.897 28.738 -0.062 0.000 1.250 39 Q HN 0.741 nan 8.270 nan 0.000 0.447 40 R N 2.213 122.617 120.500 -0.159 0.000 2.459 40 R HA 0.650 4.992 4.340 0.002 0.000 0.281 40 R C -0.605 175.529 176.300 -0.277 0.000 1.050 40 R CA -0.259 55.698 56.100 -0.237 0.000 1.055 40 R CB 0.848 31.060 30.300 -0.147 0.000 1.045 40 R HN 0.462 nan 8.270 nan 0.000 0.495 41 L N 1.030 122.014 121.223 -0.398 0.000 2.409 41 L HA 0.358 4.699 4.340 0.002 0.000 0.255 41 L C -0.273 176.482 176.870 -0.190 0.000 1.027 41 L CA -1.199 53.445 54.840 -0.328 0.000 0.834 41 L CB 2.144 43.886 42.059 -0.528 0.000 1.426 41 L HN 0.392 nan 8.230 nan 0.000 0.411 45 D N 2.855 123.276 120.400 0.036 0.000 2.344 45 D HA 0.227 4.869 4.640 0.002 0.000 0.244 45 D C -2.047 174.278 176.300 0.042 0.000 1.134 45 D CA -1.213 52.807 54.000 0.033 0.000 0.930 45 D CB 0.544 41.364 40.800 0.032 0.000 1.175 45 D HN -0.163 nan 8.370 nan 0.000 0.437 46 P HA 0.077 nan 4.420 nan 0.000 0.267 46 P C -0.114 177.217 177.300 0.051 0.000 1.200 46 P CA -0.136 62.983 63.100 0.031 0.000 0.772 46 P CB 0.484 32.196 31.700 0.019 0.000 0.855 47 L N 4.017 125.276 121.223 0.060 0.000 2.439 47 L HA 0.202 4.544 4.340 0.002 0.000 0.269 47 L C -1.724 175.177 176.870 0.052 0.000 1.179 47 L CA -1.764 53.127 54.840 0.085 0.000 0.828 47 L CB -0.409 41.703 42.059 0.088 0.000 1.106 47 L HN 0.294 nan 8.230 nan 0.000 0.467 48 P HA 0.075 nan 4.420 nan 0.000 0.266 48 P C -2.444 174.872 177.300 0.028 0.000 1.195 48 P CA -0.770 62.345 63.100 0.025 0.000 0.768 48 P CB -0.180 31.529 31.700 0.014 0.000 0.838 49 P HA 0.039 nan 4.420 nan 0.000 0.265 49 P C 1.058 178.371 177.300 0.021 0.000 1.187 49 P CA 1.310 64.422 63.100 0.019 0.000 0.766 49 P CB 0.148 31.857 31.700 0.014 0.000 0.820 50 G N 1.721 110.534 108.800 0.021 0.000 2.225 50 G HA2 -0.269 3.692 3.960 0.002 0.000 0.254 50 G HA3 -0.269 3.692 3.960 0.002 0.000 0.254 50 G C -0.093 174.824 174.900 0.027 0.000 0.988 50 G CA -0.129 44.984 45.100 0.022 0.000 0.625 50 G HN 0.587 nan 8.290 nan 0.000 0.527 51 L N 1.827 123.071 121.223 0.035 0.000 2.281 51 L HA 0.587 4.929 4.340 0.002 0.000 0.285 51 L C -0.401 176.496 176.870 0.045 0.000 1.074 51 L CA -0.538 54.330 54.840 0.047 0.000 0.817 51 L CB 0.568 42.666 42.059 0.064 0.000 1.168 51 L HN 0.089 nan 8.230 nan 0.000 0.434 52 E N 7.229 127.453 120.200 0.041 0.000 2.102 52 E HA 0.325 4.677 4.350 0.002 0.000 0.263 52 E C -0.867 175.752 176.600 0.032 0.000 0.894 52 E CA -0.357 56.061 56.400 0.030 0.000 0.746 52 E CB 1.739 31.453 29.700 0.023 0.000 1.129 52 E HN 0.594 nan 8.360 nan 0.000 0.416 53 L N 1.011 122.247 121.223 0.021 0.000 2.379 53 L HA 0.382 4.724 4.340 0.002 0.000 0.269 53 L C 1.461 178.326 176.870 -0.007 0.000 1.084 53 L CA -0.521 54.323 54.840 0.007 0.000 0.802 53 L CB 1.194 43.237 42.059 -0.026 0.000 1.175 53 L HN 0.538 nan 8.230 nan 0.000 0.448 54 A N 2.780 125.595 122.820 -0.009 0.000 2.014 54 A HA 0.018 4.339 4.320 0.002 0.000 0.218 54 A C 0.787 178.356 177.584 -0.025 0.000 1.163 54 A CA 0.944 52.974 52.037 -0.012 0.000 0.652 54 A CB -0.076 18.920 19.000 -0.007 0.000 0.808 54 A HN 0.863 nan 8.150 nan 0.000 0.449 55 R N -2.180 118.295 120.500 -0.043 0.000 2.712 55 R HA 0.491 4.832 4.340 0.002 0.000 0.272 55 R C -3.429 172.817 176.300 -0.089 0.000 1.032 55 R CA -1.766 54.301 56.100 -0.054 0.000 0.874 55 R CB 0.114 30.386 30.300 -0.047 0.000 1.256 55 R HN -0.126 nan 8.270 nan 0.000 0.468 56 P HA 0.049 nan 4.420 nan 0.000 0.270 56 P C -0.361 176.826 177.300 -0.189 0.000 1.223 56 P CA -0.510 62.510 63.100 -0.133 0.000 0.785 56 P CB 0.470 32.113 31.700 -0.095 0.000 0.923 57 V N 2.037 121.769 119.914 -0.303 0.000 2.432 57 V HA 0.161 4.282 4.120 0.002 0.000 0.271 57 V C 1.405 177.386 176.094 -0.188 0.000 1.046 57 V CA 0.587 62.674 62.300 -0.355 0.000 0.945 57 V CB 0.325 31.698 31.823 -0.749 0.000 0.992 57 V HN 0.838 nan 8.190 nan 0.000 0.471 58 T N 0.869 115.371 114.554 -0.086 0.000 3.043 58 T HA 0.349 4.701 4.350 0.002 0.000 0.272 58 T C -0.299 174.436 174.700 0.058 0.000 0.990 58 T CA -0.032 62.055 62.100 -0.023 0.000 0.897 58 T CB 0.025 68.891 68.868 -0.005 0.000 1.111 58 T HN 0.313 nan 8.240 nan 0.000 0.529 59 F N 2.761 122.646 119.950 -0.107 0.000 2.581 59 F HA 0.595 5.123 4.527 0.002 0.000 0.311 59 F C -0.970 174.774 175.800 -0.093 0.000 1.113 59 F CA -0.503 57.446 58.000 -0.085 0.000 0.935 59 F CB 2.138 41.091 39.000 -0.077 0.000 1.232 59 F HN 0.143 nan 8.300 nan 0.000 0.445 60 T N 3.622 117.822 114.554 -0.590 0.000 2.841 60 T HA 0.672 5.023 4.350 0.002 0.000 0.283 60 T C -3.125 171.320 174.700 -0.424 0.000 1.000 60 T CA -2.313 59.576 62.100 -0.351 0.000 0.977 60 T CB 1.902 70.619 68.868 -0.251 0.000 0.979 60 T HN 0.359 nan 8.240 nan 0.000 0.446 61 P HA 0.389 nan 4.420 nan 0.000 0.279 61 P C -0.696 176.487 177.300 -0.196 0.000 1.239 61 P CA -0.198 62.738 63.100 -0.273 0.000 0.789 61 P CB 0.851 32.290 31.700 -0.435 0.000 0.933 62 T N 2.993 117.354 114.554 -0.321 0.000 2.841 62 T HA 0.555 4.907 4.350 0.002 0.000 0.283 62 T C -0.729 173.748 174.700 -0.372 0.000 1.000 62 T CA -0.070 61.931 62.100 -0.166 0.000 0.977 62 T CB 0.372 69.240 68.868 -0.000 0.000 0.979 62 T HN 0.102 nan 8.240 nan 0.000 0.446 63 F N 1.940 121.928 119.950 0.063 0.000 2.427 63 F HA 0.542 5.071 4.527 0.002 0.000 0.348 63 F C -0.068 175.780 175.800 0.080 0.000 1.125 63 F CA -1.012 57.003 58.000 0.024 0.000 0.989 63 F CB 1.287 40.289 39.000 0.004 0.000 1.165 63 F HN 0.153 nan 8.300 nan 0.000 0.442 64 V N 5.394 125.464 119.914 0.259 0.000 2.370 64 V HA 0.338 4.459 4.120 0.002 0.000 0.283 64 V C -0.012 176.181 176.094 0.166 0.000 1.023 64 V CA -0.643 61.782 62.300 0.208 0.000 0.857 64 V CB 1.382 33.356 31.823 0.252 0.000 0.985 64 V HN 0.608 nan 8.190 nan 0.000 0.443 68 G N 2.138 110.961 108.800 0.038 0.000 2.591 68 G HA2 -0.267 3.694 3.960 0.002 0.000 0.298 68 G HA3 -0.267 3.694 3.960 0.002 0.000 0.298 68 G C 0.219 175.141 174.900 0.036 0.000 1.195 68 G CA 0.832 45.952 45.100 0.033 0.000 0.989 68 G HN 0.951 nan 8.290 nan 0.000 0.551 69 D N 0.707 121.126 120.400 0.032 0.000 2.358 69 D HA 0.386 5.027 4.640 0.002 0.000 0.224 69 D C 0.285 176.607 176.300 0.037 0.000 1.123 69 D CA 0.497 54.518 54.000 0.034 0.000 0.833 69 D CB 0.796 41.612 40.800 0.028 0.000 0.946 69 D HN 0.328 nan 8.370 nan 0.000 0.505 70 V N 0.842 120.779 119.914 0.038 0.000 2.588 70 V HA 0.129 4.250 4.120 0.002 0.000 0.304 70 V C 0.207 176.327 176.094 0.043 0.000 1.042 70 V CA -1.216 61.106 62.300 0.036 0.000 0.877 70 V CB 2.749 34.589 31.823 0.028 0.000 0.996 70 V HN -0.044 nan 8.190 nan 0.000 0.425 71 E N 2.378 122.605 120.200 0.044 0.000 2.480 71 E HA 0.027 4.378 4.350 0.002 0.000 0.258 71 E C 0.892 177.516 176.600 0.040 0.000 0.984 71 E CA 0.570 57.000 56.400 0.049 0.000 0.930 71 E CB 0.905 30.630 29.700 0.042 0.000 0.936 71 E HN 0.743 nan 8.360 nan 0.000 0.466 72 S N 2.507 118.234 115.700 0.045 0.000 2.460 72 S HA 0.324 4.796 4.470 0.002 0.000 0.226 72 S C 0.374 174.995 174.600 0.035 0.000 1.057 72 S CA 0.634 58.856 58.200 0.037 0.000 0.948 72 S CB 0.341 63.564 63.200 0.040 0.000 0.822 72 S HN 0.707 nan 8.310 nan 0.000 0.512 73 G N 0.311 109.137 108.800 0.044 0.000 2.495 73 G HA2 0.589 4.550 3.960 0.002 0.000 0.294 73 G HA3 0.589 4.550 3.960 0.002 0.000 0.294 73 G C -1.818 173.116 174.900 0.057 0.000 1.397 73 G CA -0.887 44.236 45.100 0.039 0.000 0.790 73 G HN 0.581 nan 8.290 nan 0.000 0.486 74 R N -1.154 119.379 120.500 0.055 0.000 2.710 74 R HA 0.762 5.104 4.340 0.002 0.000 0.270 74 R C -1.772 174.580 176.300 0.087 0.000 1.021 74 R CA -1.040 55.111 56.100 0.085 0.000 0.889 74 R CB 1.387 31.729 30.300 0.070 0.000 1.243 74 R HN 0.446 nan 8.270 nan 0.000 0.464 75 L N 1.574 122.890 121.223 0.155 0.000 2.333 75 L HA 0.502 4.843 4.340 0.002 0.000 0.280 75 L C -0.516 176.490 176.870 0.226 0.000 1.004 75 L CA -0.814 54.131 54.840 0.175 0.000 0.820 75 L CB 2.131 44.322 42.059 0.219 0.000 1.247 75 L HN 0.676 nan 8.230 nan 0.000 0.416 76 E N 2.239 122.501 120.200 0.104 0.000 2.151 76 E HA 0.645 4.996 4.350 0.002 0.000 0.275 76 E C 0.069 176.672 176.600 0.006 0.000 0.936 76 E CA -0.435 55.989 56.400 0.041 0.000 0.777 76 E CB 2.131 31.749 29.700 -0.137 0.000 1.108 76 E HN 0.800 nan 8.360 nan 0.000 0.401 77 G N 2.088 111.018 108.800 0.217 0.000 2.712 77 G HA2 -0.248 3.713 3.960 0.002 0.000 0.683 77 G HA3 -0.248 3.713 3.960 0.002 0.000 0.683 77 G C -1.613 173.564 174.900 0.462 0.000 1.320 77 G CA -0.743 44.537 45.100 0.299 0.000 0.847 77 G HN 0.491 nan 8.290 nan 0.000 0.553 78 Y N 1.666 122.103 120.300 0.228 0.000 2.563 78 Y HA 0.579 5.131 4.550 0.002 0.000 0.351 78 Y C -1.842 174.178 175.900 0.200 0.000 1.087 78 Y CA -2.059 56.230 58.100 0.315 0.000 1.272 78 Y CB 1.602 40.343 38.460 0.469 0.000 1.095 78 Y HN 0.347 nan 8.280 nan 0.000 0.620 79 P HA 0.308 nan 4.420 nan 0.000 0.245 79 P C 0.266 177.277 177.300 -0.482 0.000 1.212 79 P CA 1.302 64.136 63.100 -0.442 0.000 0.774 79 P CB 0.492 31.756 31.700 -0.727 0.000 0.999 80 G N -0.624 107.814 108.800 -0.603 0.000 2.359 80 G HA2 -0.075 3.886 3.960 0.002 0.000 0.314 80 G HA3 -0.075 3.886 3.960 0.002 0.000 0.314 80 G C 0.158 175.093 174.900 0.059 0.000 1.364 80 G CA -0.571 44.271 45.100 -0.430 0.000 0.978 80 G HN -0.069 nan 8.290 nan 0.000 0.615 81 E N -0.556 119.789 120.200 0.242 0.000 2.085 81 E HA -0.130 4.222 4.350 0.002 0.000 0.194 81 E C 1.420 178.263 176.600 0.404 0.000 0.994 81 E CA 1.629 58.255 56.400 0.377 0.000 0.801 81 E CB 0.026 29.948 29.700 0.370 0.000 0.743 81 E HN 0.456 nan 8.360 nan 0.000 0.453 82 D N -0.609 119.992 120.400 0.334 0.000 2.348 82 D HA -0.068 4.573 4.640 0.002 0.000 0.216 82 D C 1.201 177.496 176.300 -0.008 0.000 0.970 82 D CA 0.661 54.768 54.000 0.178 0.000 0.889 82 D CB -0.048 40.765 40.800 0.022 0.000 0.912 82 D HN 0.152 nan 8.370 nan 0.000 0.524 83 F N -0.902 119.141 119.950 0.156 0.000 2.262 83 F HA 0.075 4.604 4.527 0.002 0.000 0.292 83 F C 1.923 177.812 175.800 0.150 0.000 1.081 83 F CA 0.011 58.085 58.000 0.122 0.000 1.355 83 F CB -0.283 38.763 39.000 0.076 0.000 1.069 83 F HN -0.129 nan 8.300 nan 0.000 0.506 84 F N -0.042 120.040 119.950 0.220 0.000 2.051 84 F HA -0.223 4.306 4.527 0.003 0.000 0.296 84 F C 1.935 177.730 175.800 -0.008 0.000 1.122 84 F CA 1.651 59.671 58.000 0.034 0.000 1.201 84 F CB -0.810 38.150 39.000 -0.066 0.000 0.978 84 F HN -0.053 nan 8.300 nan 0.000 0.472 85 W N 1.262 122.658 121.300 0.160 0.000 2.333 85 W HA -0.119 4.542 4.660 0.002 0.000 0.316 85 W C -1.074 175.392 176.519 -0.089 0.000 1.215 85 W CA 0.514 57.863 57.345 0.007 0.000 1.278 85 W CB -2.165 27.365 29.460 0.116 0.000 1.154 85 W HN 0.044 nan 8.180 nan 0.000 0.486 89 A N 0.719 123.528 122.820 -0.019 0.000 1.908 89 A HA -0.219 4.102 4.320 0.002 0.000 0.218 89 A C 2.314 179.903 177.584 0.007 0.000 1.181 89 A CA 2.232 54.281 52.037 0.020 0.000 0.627 89 A CB -0.679 18.344 19.000 0.039 0.000 0.818 89 A HN 0.512 nan 8.150 nan 0.000 0.445 90 R N -0.350 120.149 120.500 -0.002 0.000 2.091 90 R HA -0.108 4.234 4.340 0.002 0.000 0.238 90 R C 1.990 178.293 176.300 0.005 0.000 1.136 90 R CA 1.659 57.760 56.100 0.001 0.000 0.959 90 R CB -0.391 29.909 30.300 0.000 0.000 0.856 90 R HN 0.560 nan 8.270 nan 0.000 0.437 91 L N 0.282 121.505 121.223 -0.000 0.000 2.056 91 L HA -0.176 4.166 4.340 0.002 0.000 0.207 91 L C 2.482 179.365 176.870 0.022 0.000 1.078 91 L CA 1.216 56.063 54.840 0.011 0.000 0.749 91 L CB -0.395 41.670 42.059 0.011 0.000 0.901 91 L HN 0.258 nan 8.230 nan 0.000 0.433 92 I N 0.006 120.591 120.570 0.024 0.000 2.208 92 I HA -0.223 3.948 4.170 0.002 0.000 0.245 92 I C 2.626 178.758 176.117 0.025 0.000 1.097 92 I CA 1.482 62.802 61.300 0.034 0.000 1.363 92 I CB -0.830 37.195 38.000 0.043 0.000 1.051 92 I HN 0.278 nan 8.210 nan 0.000 0.413 93 G N 0.131 108.942 108.800 0.018 0.000 2.418 93 G HA2 -0.296 3.665 3.960 0.002 0.000 0.217 93 G HA3 -0.296 3.665 3.960 0.002 0.000 0.217 93 G C 1.576 176.484 174.900 0.014 0.000 1.158 93 G CA 0.743 45.852 45.100 0.014 0.000 0.771 93 G HN 0.508 nan 8.290 nan 0.000 0.545 94 Q N 0.327 120.135 119.800 0.015 0.000 2.297 94 Q HA 0.194 4.536 4.340 0.002 0.000 0.204 94 Q C 2.463 178.474 176.000 0.017 0.000 0.962 94 Q CA 1.185 56.997 55.803 0.014 0.000 0.879 94 Q CB -0.249 28.497 28.738 0.013 0.000 0.947 94 Q HN 0.363 nan 8.270 nan 0.000 0.462 95 A N 0.737 123.570 122.820 0.022 0.000 2.119 95 A HA -0.060 4.261 4.320 0.002 0.000 0.216 95 A C 0.175 177.772 177.584 0.022 0.000 1.152 95 A CA 0.702 52.754 52.037 0.025 0.000 0.708 95 A CB 0.096 19.116 19.000 0.033 0.000 0.805 95 A HN 0.497 nan 8.150 nan 0.000 0.460 96 E N -0.804 119.407 120.200 0.019 0.000 3.108 96 E HA 0.577 4.928 4.350 0.002 0.000 0.228 96 E C -1.991 174.617 176.600 0.012 0.000 1.176 96 E CA -0.345 56.064 56.400 0.016 0.000 0.881 96 E CB 1.251 30.961 29.700 0.016 0.000 1.354 96 E HN 0.410 nan 8.360 nan 0.000 0.400 97 P HA 0.000 nan 4.420 nan 0.000 0.216 97 P CA 0.000 nan 63.100 nan 0.000 0.800 97 P CB 0.000 nan 31.700 nan 0.000 0.726