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 1xb9_1_J DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VXDDENEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVAL 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.552 174.600 -0.080 0.000 1.055 15 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 15 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 16 Q N 1.171 120.908 119.800 -0.105 0.000 2.387 16 Q HA 0.712 5.052 4.340 0.000 0.000 0.273 16 Q C -1.205 174.589 176.000 -0.342 0.000 1.089 16 Q CA -0.936 54.705 55.803 -0.270 0.000 0.824 16 Q CB 1.936 30.497 28.738 -0.295 0.000 1.367 16 Q HN 0.659 nan 8.270 nan 0.000 0.443 17 N N 1.176 119.526 118.700 -0.584 0.000 2.430 17 N HA 0.491 5.231 4.740 0.000 0.000 0.290 17 N C -2.019 173.158 175.510 -0.556 0.000 1.063 17 N CA -0.227 52.604 53.050 -0.366 0.000 0.883 17 N CB 0.857 39.234 38.487 -0.183 0.000 1.465 17 N HN 0.414 nan 8.380 nan 0.000 0.493 18 F N 1.296 121.280 119.950 0.057 0.000 2.611 18 F HA 0.537 5.065 4.527 0.000 0.000 0.324 18 F C 0.433 176.305 175.800 0.120 0.000 1.061 18 F CA -1.039 57.000 58.000 0.065 0.000 0.954 18 F CB 1.291 40.310 39.000 0.033 0.000 1.301 18 F HN 0.103 nan 8.300 nan 0.000 0.482 19 L N 1.523 122.932 121.223 0.310 0.000 2.467 19 L HA 0.196 4.536 4.340 0.000 0.000 0.270 19 L C -0.853 176.194 176.870 0.295 0.000 1.205 19 L CA 0.124 55.101 54.840 0.228 0.000 0.828 19 L CB 0.437 42.577 42.059 0.134 0.000 1.101 19 L HN 0.506 nan 8.230 nan 0.000 0.479 20 F N 0.709 120.708 119.950 0.082 0.000 2.581 20 F HA 0.746 5.273 4.527 0.000 0.000 0.311 20 F C -0.260 175.508 175.800 -0.054 0.000 1.113 20 F CA -0.395 57.614 58.000 0.015 0.000 0.935 20 F CB 1.968 40.927 39.000 -0.069 0.000 1.232 20 F HN 0.383 nan 8.300 nan 0.000 0.445 21 G N 2.356 110.327 108.800 -1.382 0.000 2.698 21 G HA2 0.646 4.606 3.960 0.000 0.000 0.293 21 G HA3 0.646 4.606 3.960 0.000 0.000 0.293 21 G C -1.844 172.319 174.900 -1.228 0.000 1.437 21 G CA -0.392 44.066 45.100 -1.070 0.000 0.852 21 G HN 1.459 nan 8.290 nan 0.000 0.499 22 C N -0.648 118.185 119.300 -0.779 0.000 3.311 22 C HA 0.903 5.364 4.460 0.000 0.000 0.325 22 C C -0.983 173.809 174.990 -0.331 0.000 1.352 22 C CA -1.025 57.625 59.018 -0.614 0.000 1.308 22 C CB 1.371 28.539 27.740 -0.954 0.000 1.619 22 C HN 1.043 nan 8.230 nan 0.000 0.469 23 E N 0.873 120.889 120.200 -0.307 0.000 2.234 23 E HA 0.762 5.112 4.350 0.000 0.000 0.266 23 E C -1.658 174.765 176.600 -0.295 0.000 0.877 23 E CA -0.580 55.530 56.400 -0.482 0.000 0.758 23 E CB 1.461 30.871 29.700 -0.482 0.000 1.170 23 E HN 0.751 nan 8.360 nan 0.000 0.415 24 L N 4.735 125.781 121.223 -0.294 0.000 2.365 24 L HA 0.619 4.959 4.340 0.000 0.000 0.273 24 L C -0.221 176.571 176.870 -0.131 0.000 1.000 24 L CA -0.707 54.053 54.840 -0.133 0.000 0.819 24 L CB 1.603 43.623 42.059 -0.064 0.000 1.284 24 L HN 0.626 nan 8.230 nan 0.000 0.418 25 K N 1.013 121.373 120.400 -0.066 0.000 2.454 25 K HA 0.658 4.978 4.320 0.000 0.000 0.279 25 K C 0.520 177.114 176.600 -0.009 0.000 1.020 25 K CA -0.394 55.871 56.287 -0.037 0.000 0.850 25 K CB 1.036 33.505 32.500 -0.052 0.000 1.529 25 K HN 0.292 nan 8.250 nan 0.000 0.390 26 A N 0.798 123.619 122.820 0.001 0.000 1.915 26 A HA -0.281 4.039 4.320 0.000 0.000 0.220 26 A C 1.226 178.810 177.584 0.000 0.000 1.198 26 A CA 2.716 54.755 52.037 0.003 0.000 0.647 26 A CB -1.319 17.684 19.000 0.005 0.000 0.825 26 A HN 0.785 nan 8.150 nan 0.000 0.456 27 D N -2.145 118.253 120.400 -0.002 0.000 2.354 27 D HA 0.236 4.876 4.640 0.000 0.000 0.209 27 D C 0.708 177.008 176.300 -0.000 0.000 1.015 27 D CA 0.955 54.954 54.000 -0.001 0.000 0.867 27 D CB 0.253 41.052 40.800 -0.002 0.000 0.933 27 D HN 0.478 nan 8.370 nan 0.000 0.520 28 K N 0.697 121.096 120.400 -0.001 0.000 2.790 28 K HA 0.207 4.528 4.320 0.000 0.000 0.253 28 K C -0.261 176.345 176.600 0.009 0.000 1.082 28 K CA -0.438 55.853 56.287 0.007 0.000 1.067 28 K CB 0.691 33.198 32.500 0.011 0.000 1.284 28 K HN -0.277 nan 8.250 nan 0.000 0.529 29 K N 1.516 121.924 120.400 0.013 0.000 2.426 29 K HA 0.093 4.414 4.320 0.000 0.000 0.193 29 K C -0.442 176.178 176.600 0.032 0.000 1.028 29 K CA 0.554 56.850 56.287 0.016 0.000 1.047 29 K CB 0.457 32.965 32.500 0.012 0.000 0.821 29 K HN 0.518 nan 8.250 nan 0.000 0.513 30 E N 0.163 120.390 120.200 0.045 0.000 2.293 30 E HA 0.207 4.558 4.350 0.000 0.000 0.270 30 E C -1.761 174.910 176.600 0.119 0.000 0.879 30 E CA -0.867 55.574 56.400 0.069 0.000 0.756 30 E CB 1.974 31.694 29.700 0.032 0.000 1.208 30 E HN -0.053 nan 8.360 nan 0.000 0.428 31 Y N 1.170 121.494 120.300 0.040 0.000 2.350 31 Y HA 0.338 4.888 4.550 0.000 0.000 0.338 31 Y C -0.848 175.115 175.900 0.106 0.000 0.961 31 Y CA -0.649 57.497 58.100 0.076 0.000 1.100 31 Y CB 1.859 40.383 38.460 0.107 0.000 1.179 31 Y HN 0.415 nan 8.280 nan 0.000 0.454 32 S N 7.270 122.633 115.700 -0.562 0.000 2.438 32 S HA 0.433 4.903 4.470 0.000 0.000 0.316 32 S C -1.453 172.854 174.600 -0.488 0.000 1.084 32 S CA -0.438 57.542 58.200 -0.367 0.000 1.107 32 S CB -0.135 62.941 63.200 -0.207 0.000 0.981 32 S HN 0.534 nan 8.310 nan 0.000 0.466 33 F N 5.545 125.300 119.950 -0.324 0.000 2.391 33 F HA 0.564 5.091 4.527 0.000 0.000 0.359 33 F C 0.043 175.751 175.800 -0.154 0.000 1.122 33 F CA -0.447 57.439 58.000 -0.190 0.000 1.120 33 F CB 0.631 39.630 39.000 -0.001 0.000 1.142 33 F HN 0.526 nan 8.300 nan 0.000 0.483 34 K N 5.250 125.176 120.400 -0.789 0.000 2.468 34 K HA 0.628 4.948 4.320 0.000 0.000 0.252 34 K C -1.269 174.913 176.600 -0.697 0.000 0.932 34 K CA -0.875 55.074 56.287 -0.564 0.000 0.794 34 K CB 2.773 35.074 32.500 -0.332 0.000 1.241 34 K HN 0.334 nan 8.250 nan 0.000 0.428 38 D N -2.019 118.422 120.400 0.068 0.000 2.851 38 D HA 0.175 4.815 4.640 0.000 0.000 0.339 38 D C 0.448 176.805 176.300 0.094 0.000 1.347 38 D CA -0.404 53.651 54.000 0.092 0.000 0.888 38 D CB 0.397 41.283 40.800 0.144 0.000 1.431 38 D HN -0.274 nan 8.370 nan 0.000 0.509 39 E N -0.655 119.591 120.200 0.076 0.000 2.489 39 E HA 0.136 4.486 4.350 0.000 0.000 0.193 39 E C -0.350 176.277 176.600 0.046 0.000 1.057 39 E CA 0.096 56.528 56.400 0.054 0.000 0.866 39 E CB -0.322 29.399 29.700 0.036 0.000 0.916 39 E HN 0.373 nan 8.360 nan 0.000 0.500 40 N N 0.839 119.568 118.700 0.049 0.000 2.508 40 N HA 0.274 5.014 4.740 0.000 0.000 0.285 40 N C 0.015 175.456 175.510 -0.115 0.000 1.144 40 N CA -0.086 52.924 53.050 -0.067 0.000 0.978 40 N CB 0.770 39.165 38.487 -0.154 0.000 1.180 40 N HN 0.029 nan 8.380 nan 0.000 0.484 41 E N 0.984 121.116 120.200 -0.113 0.000 2.331 41 E HA 0.157 4.507 4.350 0.000 0.000 0.272 41 E C -0.925 175.568 176.600 -0.178 0.000 1.036 41 E CA -0.156 56.214 56.400 -0.051 0.000 0.864 41 E CB 0.358 30.060 29.700 0.002 0.000 1.035 41 E HN 0.523 nan 8.360 nan 0.000 0.408 42 H N 1.452 120.602 119.070 0.133 0.000 2.572 42 H HA 0.511 5.067 4.556 0.000 0.000 0.359 42 H C -0.742 174.664 175.328 0.130 0.000 1.134 42 H CA -0.659 55.507 56.048 0.197 0.000 1.187 42 H CB 1.978 31.873 29.762 0.222 0.000 1.597 42 H HN 0.500 nan 8.280 nan 0.000 0.524 43 Q N 2.132 122.077 119.800 0.240 0.000 2.315 43 Q HA 0.251 4.591 4.340 0.000 0.000 0.273 43 Q C -0.994 175.025 176.000 0.030 0.000 1.053 43 Q CA -1.007 54.864 55.803 0.113 0.000 0.817 43 Q CB 3.413 32.204 28.738 0.087 0.000 1.326 43 Q HN 0.386 nan 8.270 nan 0.000 0.423 44 L N 1.169 122.314 121.223 -0.130 0.000 2.312 44 L HA 0.448 4.789 4.340 0.000 0.000 0.281 44 L C -0.099 176.678 176.870 -0.155 0.000 1.070 44 L CA 0.242 54.884 54.840 -0.330 0.000 0.805 44 L CB 1.649 43.294 42.059 -0.689 0.000 1.174 44 L HN 0.578 nan 8.230 nan 0.000 0.434 45 S N 5.234 120.875 115.700 -0.099 0.000 2.622 45 S HA 0.508 4.978 4.470 0.000 0.000 0.283 45 S C -0.519 174.081 174.600 -0.000 0.000 1.197 45 S CA -0.717 57.479 58.200 -0.008 0.000 1.146 45 S CB -0.160 63.063 63.200 0.039 0.000 1.007 45 S HN 0.500 nan 8.310 nan 0.000 0.478 46 L N 5.126 126.346 121.223 -0.006 0.000 2.453 46 L HA 0.400 4.740 4.340 0.000 0.000 0.272 46 L C 1.627 178.546 176.870 0.081 0.000 1.182 46 L CA -0.429 54.424 54.840 0.021 0.000 0.858 46 L CB 0.452 42.488 42.059 -0.038 0.000 1.120 46 L HN 0.604 nan 8.230 nan 0.000 0.474 47 R N 0.878 121.426 120.500 0.081 0.000 2.191 47 R HA 0.192 4.532 4.340 0.000 0.000 0.187 47 R C 0.330 176.668 176.300 0.064 0.000 1.078 47 R CA 0.815 56.958 56.100 0.072 0.000 1.139 47 R CB 0.444 30.780 30.300 0.061 0.000 1.120 47 R HN 0.775 nan 8.270 nan 0.000 0.536 48 T N -1.043 113.545 114.554 0.057 0.000 2.907 48 T HA 0.642 4.993 4.350 0.000 0.000 0.292 48 T C -0.399 174.332 174.700 0.051 0.000 1.043 48 T CA -0.695 61.433 62.100 0.046 0.000 1.003 48 T CB 2.487 71.371 68.868 0.027 0.000 1.084 48 T HN -0.163 nan 8.240 nan 0.000 0.483 49 V N 2.780 122.723 119.914 0.049 0.000 2.448 49 V HA 0.790 4.911 4.120 0.000 0.000 0.295 49 V C -0.052 176.068 176.094 0.043 0.000 1.025 49 V CA -0.690 61.640 62.300 0.051 0.000 0.859 49 V CB 1.330 33.181 31.823 0.047 0.000 0.988 49 V HN 1.280 nan 8.190 nan 0.000 0.431 50 S N 4.618 120.353 115.700 0.059 0.000 2.564 50 S HA 0.790 5.260 4.470 0.000 0.000 0.274 50 S C -1.077 173.561 174.600 0.064 0.000 1.124 50 S CA -0.912 57.310 58.200 0.037 0.000 0.869 50 S CB 1.691 64.894 63.200 0.005 0.000 1.105 50 S HN 0.460 nan 8.310 nan 0.000 0.472 51 L N 2.222 123.445 121.223 -0.000 0.000 2.292 51 L HA 0.571 4.911 4.340 0.000 0.000 0.284 51 L C 1.251 178.139 176.870 0.031 0.000 1.065 51 L CA -0.611 54.205 54.840 -0.040 0.000 0.806 51 L CB 0.797 42.767 42.059 -0.149 0.000 1.175 51 L HN 1.048 nan 8.230 nan 0.000 0.431 52 G N 1.330 110.209 108.800 0.132 0.000 2.636 52 G HA2 0.265 4.225 3.960 0.000 0.000 0.246 52 G HA3 0.265 4.225 3.960 0.000 0.000 0.246 52 G C 0.977 175.900 174.900 0.039 0.000 1.216 52 G CA 0.165 45.354 45.100 0.148 0.000 0.854 52 G HN 0.880 nan 8.290 nan 0.000 0.572 53 A N 0.288 123.122 122.820 0.022 0.000 2.024 53 A HA -0.050 4.270 4.320 0.000 0.000 0.220 53 A C 2.423 180.018 177.584 0.018 0.000 1.164 53 A CA 2.382 54.423 52.037 0.007 0.000 0.643 53 A CB -0.375 18.623 19.000 -0.004 0.000 0.806 53 A HN 1.264 nan 8.150 nan 0.000 0.451 54 S N -1.071 114.649 115.700 0.034 0.000 2.577 54 S HA 0.586 5.056 4.470 0.000 0.000 0.219 54 S C 0.737 175.364 174.600 0.046 0.000 0.962 54 S CA 0.215 58.437 58.200 0.036 0.000 0.921 54 S CB -0.417 62.806 63.200 0.038 0.000 0.789 54 S HN 0.824 nan 8.310 nan 0.000 0.497 55 A N 2.167 125.010 122.820 0.038 0.000 2.488 55 A HA 0.346 4.666 4.320 0.000 0.000 0.249 55 A C 0.420 178.069 177.584 0.108 0.000 1.083 55 A CA -0.322 51.747 52.037 0.053 0.000 0.768 55 A CB 0.023 18.964 19.000 -0.099 0.000 1.017 55 A HN 0.559 nan 8.150 nan 0.000 0.496 56 K N 1.347 121.852 120.400 0.175 0.000 2.414 56 K HA -0.017 4.303 4.320 0.000 0.000 0.272 56 K C -0.420 176.284 176.600 0.174 0.000 0.993 56 K CA -0.103 56.265 56.287 0.135 0.000 0.964 56 K CB 0.353 32.907 32.500 0.090 0.000 0.925 56 K HN 0.673 nan 8.250 nan 0.000 0.487 57 D N 3.624 124.083 120.400 0.099 0.000 2.545 57 D HA 0.019 4.659 4.640 0.000 0.000 0.227 57 D C -0.712 175.631 176.300 0.071 0.000 1.150 57 D CA 0.257 54.310 54.000 0.088 0.000 1.046 57 D CB -0.127 40.705 40.800 0.053 0.000 1.098 57 D HN 0.538 nan 8.370 nan 0.000 0.502 58 E N 0.423 120.681 120.200 0.097 0.000 2.435 58 E HA 0.328 4.678 4.350 0.000 0.000 0.272 58 E C -1.097 175.533 176.600 0.050 0.000 1.031 58 E CA -1.136 55.279 56.400 0.025 0.000 0.872 58 E CB 0.592 30.254 29.700 -0.063 0.000 1.588 58 E HN 0.075 nan 8.360 nan 0.000 0.460 59 L N 1.485 122.698 121.223 -0.017 0.000 2.380 59 L HA 0.304 4.644 4.340 0.000 0.000 0.273 59 L C -0.865 175.962 176.870 -0.073 0.000 1.138 59 L CA 0.201 55.056 54.840 0.024 0.000 0.832 59 L CB 0.452 42.515 42.059 0.007 0.000 1.124 59 L HN 0.483 nan 8.230 nan 0.000 0.454 60 H N 4.123 123.202 119.070 0.015 0.000 2.524 60 H HA 0.583 5.139 4.556 0.000 0.000 0.353 60 H C -1.187 174.150 175.328 0.015 0.000 1.136 60 H CA -0.839 55.217 56.048 0.013 0.000 1.193 60 H CB 2.104 31.875 29.762 0.015 0.000 1.558 60 H HN 0.421 nan 8.280 nan 0.000 0.515 61 V N 3.794 123.768 119.914 0.100 0.000 2.483 61 V HA 0.195 4.315 4.120 0.000 0.000 0.297 61 V C -0.126 176.006 176.094 0.063 0.000 1.027 61 V CA -0.763 61.578 62.300 0.069 0.000 0.855 61 V CB 1.935 33.781 31.823 0.038 0.000 0.995 61 V HN 0.425 nan 8.190 nan 0.000 0.424 62 V N 5.102 125.051 119.914 0.059 0.000 2.483 62 V HA 0.601 4.721 4.120 0.000 0.000 0.295 62 V C -0.052 176.062 176.094 0.033 0.000 1.035 62 V CA -0.466 61.861 62.300 0.044 0.000 0.896 62 V CB 1.823 33.669 31.823 0.039 0.000 0.986 62 V HN 1.067 nan 8.190 nan 0.000 0.447 63 E N 3.747 123.961 120.200 0.025 0.000 2.336 63 E HA 0.875 5.225 4.350 0.000 0.000 0.267 63 E C -1.001 175.599 176.600 0.002 0.000 0.906 63 E CA -1.083 55.326 56.400 0.016 0.000 0.781 63 E CB 2.502 32.215 29.700 0.021 0.000 1.261 63 E HN 0.691 nan 8.360 nan 0.000 0.436 64 A N 1.620 124.430 122.820 -0.017 0.000 2.350 64 A HA 0.495 4.815 4.320 0.000 0.000 0.324 64 A C -0.908 176.669 177.584 -0.012 0.000 1.118 64 A CA -0.671 51.344 52.037 -0.036 0.000 0.783 64 A CB 1.459 20.390 19.000 -0.115 0.000 1.236 64 A HN 0.728 nan 8.150 nan 0.000 0.457 65 E N 1.437 121.635 120.200 -0.004 0.000 2.210 65 E HA 0.639 4.989 4.350 0.000 0.000 0.266 65 E C -0.098 176.505 176.600 0.004 0.000 0.883 65 E CA -0.363 56.040 56.400 0.005 0.000 0.761 65 E CB 1.820 31.524 29.700 0.008 0.000 1.156 65 E HN 1.140 nan 8.360 nan 0.000 0.412 66 G N 2.848 111.653 108.800 0.009 0.000 2.430 66 G HA2 0.283 4.243 3.960 0.000 0.000 0.300 66 G HA3 0.283 4.243 3.960 0.000 0.000 0.300 66 G C -1.516 173.397 174.900 0.021 0.000 1.330 66 G CA -0.804 44.303 45.100 0.012 0.000 0.813 66 G HN 0.372 nan 8.290 nan 0.000 0.487 67 I N 1.834 122.419 120.570 0.025 0.000 2.499 67 I HA 0.344 4.514 4.170 0.000 0.000 0.296 67 I C 0.357 176.504 176.117 0.049 0.000 0.992 67 I CA -1.232 60.084 61.300 0.027 0.000 1.297 67 I CB 1.079 39.088 38.000 0.016 0.000 1.410 67 I HN 0.735 nan 8.210 nan 0.000 0.507 68 N N 4.244 122.975 118.700 0.052 0.000 2.538 68 N HA 0.035 4.775 4.740 0.000 0.000 0.292 68 N C 0.734 176.304 175.510 0.101 0.000 1.262 68 N CA -0.336 52.767 53.050 0.088 0.000 0.976 68 N CB 0.211 38.749 38.487 0.086 0.000 1.161 68 N HN 0.577 nan 8.380 nan 0.000 0.598 69 Y N -0.288 120.025 120.300 0.022 0.000 2.224 69 Y HA 0.036 4.586 4.550 0.000 0.000 0.289 69 Y C 1.251 177.159 175.900 0.014 0.000 1.146 69 Y CA 1.602 59.713 58.100 0.018 0.000 1.182 69 Y CB -0.017 38.453 38.460 0.017 0.000 0.983 69 Y HN 0.506 nan 8.280 nan 0.000 0.524 70 E N 0.411 120.473 120.200 -0.229 0.000 2.512 70 E HA 0.089 4.440 4.350 0.000 0.000 0.195 70 E C 1.688 178.200 176.600 -0.147 0.000 1.083 70 E CA 0.725 56.970 56.400 -0.258 0.000 0.873 70 E CB -0.513 29.130 29.700 -0.096 0.000 0.897 70 E HN 0.685 nan 8.360 nan 0.000 0.514 71 G N 1.540 110.282 108.800 -0.097 0.000 2.176 71 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 71 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 71 G C 0.188 175.070 174.900 -0.030 0.000 0.979 71 G CA 0.233 45.298 45.100 -0.058 0.000 0.641 71 G HN 0.259 nan 8.290 nan 0.000 0.530 72 K N 0.843 121.232 120.400 -0.019 0.000 2.249 72 K HA 0.458 4.778 4.320 0.000 0.000 0.280 72 K C 0.294 176.898 176.600 0.007 0.000 1.033 72 K CA 0.039 56.323 56.287 -0.005 0.000 0.946 72 K CB 1.272 33.774 32.500 0.002 0.000 1.005 72 K HN 0.080 nan 8.250 nan 0.000 0.469 73 T N 4.176 118.733 114.554 0.004 0.000 2.779 73 T HA 0.374 4.725 4.350 0.000 0.000 0.296 73 T C -0.057 174.651 174.700 0.013 0.000 0.938 73 T CA -0.603 61.501 62.100 0.008 0.000 1.119 73 T CB -0.319 68.550 68.868 0.001 0.000 0.891 73 T HN 0.494 nan 8.240 nan 0.000 0.526 74 I N 1.688 122.271 120.570 0.020 0.000 3.108 74 I HA 0.730 4.900 4.170 0.000 0.000 0.312 74 I C -0.683 175.448 176.117 0.024 0.000 1.095 74 I CA -1.425 59.890 61.300 0.025 0.000 1.000 74 I CB 2.255 40.276 38.000 0.036 0.000 1.229 74 I HN 0.317 nan 8.210 nan 0.000 0.454 75 K N 3.660 124.075 120.400 0.025 0.000 2.345 75 K HA 0.676 4.997 4.320 0.000 0.000 0.255 75 K C -1.138 175.481 176.600 0.033 0.000 0.934 75 K CA -0.634 55.668 56.287 0.024 0.000 0.801 75 K CB 2.547 35.058 32.500 0.019 0.000 1.137 75 K HN 0.709 nan 8.250 nan 0.000 0.424 76 I N -0.854 119.738 120.570 0.036 0.000 2.608 76 I HA 0.627 4.798 4.170 0.000 0.000 0.295 76 I C -0.651 175.496 176.117 0.051 0.000 1.049 76 I CA -1.049 60.284 61.300 0.055 0.000 1.063 76 I CB 2.139 40.191 38.000 0.086 0.000 1.248 76 I HN 0.553 nan 8.210 nan 0.000 0.424 77 A N 6.453 129.308 122.820 0.059 0.000 2.350 77 A HA 0.443 4.763 4.320 0.000 0.000 0.293 77 A C 0.824 178.456 177.584 0.080 0.000 1.231 77 A CA -0.496 51.575 52.037 0.057 0.000 0.883 77 A CB 0.202 19.232 19.000 0.050 0.000 1.133 77 A HN 0.937 nan 8.150 nan 0.000 0.533 78 L N 1.801 123.063 121.223 0.064 0.000 2.044 78 L HA 0.174 4.514 4.340 0.000 0.000 0.205 78 L C 1.224 178.149 176.870 0.091 0.000 1.075 78 L CA 1.432 56.324 54.840 0.086 0.000 0.747 78 L CB -0.257 41.815 42.059 0.021 0.000 0.903 78 L HN 0.808 nan 8.230 nan 0.000 0.435 79 A N -1.445 121.416 122.820 0.068 0.000 2.594 79 A HA 0.603 4.923 4.320 0.000 0.000 0.296 79 A C -1.018 176.603 177.584 0.062 0.000 1.056 79 A CA -0.388 51.688 52.037 0.065 0.000 0.693 79 A CB 1.362 20.400 19.000 0.063 0.000 1.278 79 A HN -0.097 nan 8.150 nan 0.000 0.408 80 S N 0.671 116.407 115.700 0.059 0.000 2.498 80 S HA 0.722 5.192 4.470 0.000 0.000 0.317 80 S C -0.851 173.789 174.600 0.066 0.000 1.090 80 S CA -0.334 57.905 58.200 0.065 0.000 1.089 80 S CB 0.583 63.813 63.200 0.051 0.000 0.997 80 S HN 0.553 nan 8.310 nan 0.000 0.470 81 L N 2.588 123.864 121.223 0.089 0.000 2.333 81 L HA 0.739 5.079 4.340 0.000 0.000 0.263 81 L C -0.387 176.555 176.870 0.119 0.000 1.014 81 L CA -0.632 54.254 54.840 0.077 0.000 0.820 81 L CB 1.362 43.446 42.059 0.041 0.000 1.352 81 L HN 0.532 nan 8.230 nan 0.000 0.421 82 K N 0.841 121.292 120.400 0.084 0.000 2.565 82 K HA 0.458 4.778 4.320 0.000 0.000 0.251 82 K C -2.400 174.234 176.600 0.056 0.000 0.956 82 K CA -1.259 55.093 56.287 0.107 0.000 0.809 82 K CB 2.407 34.957 32.500 0.083 0.000 1.267 82 K HN 0.148 nan 8.250 nan 0.000 0.438 83 P HA -0.240 nan 4.420 nan 0.000 0.216 83 P C 0.722 178.035 177.300 0.022 0.000 1.157 83 P CA 1.606 64.720 63.100 0.023 0.000 0.880 83 P CB 0.179 31.896 31.700 0.028 0.000 0.791 84 S N -2.591 113.128 115.700 0.030 0.000 2.603 84 S HA 0.050 4.520 4.470 0.000 0.000 0.220 84 S C 1.454 176.066 174.600 0.021 0.000 0.967 84 S CA 0.454 58.668 58.200 0.023 0.000 0.920 84 S CB -0.807 62.407 63.200 0.023 0.000 0.773 84 S HN -0.025 nan 8.310 nan 0.000 0.529 85 V N -0.125 119.804 119.914 0.024 0.000 3.058 85 V HA 0.380 4.500 4.120 0.000 0.000 0.233 85 V C 0.528 176.633 176.094 0.019 0.000 1.255 85 V CA 0.188 62.501 62.300 0.022 0.000 1.267 85 V CB 0.132 31.971 31.823 0.027 0.000 1.049 85 V HN 0.521 nan 8.190 nan 0.000 0.486 86 Q N 0.567 120.380 119.800 0.022 0.000 3.345 86 Q HA 0.228 4.568 4.340 0.000 0.000 0.204 86 Q C -2.482 173.526 176.000 0.014 0.000 0.847 86 Q CA -1.057 54.757 55.803 0.018 0.000 0.780 86 Q CB 2.436 31.187 28.738 0.023 0.000 1.426 86 Q HN 0.248 nan 8.270 nan 0.000 0.460 87 P HA 0.034 nan 4.420 nan 0.000 0.231 87 P C -0.112 177.183 177.300 -0.008 0.000 1.168 87 P CA 0.514 63.608 63.100 -0.009 0.000 0.779 87 P CB 0.553 32.244 31.700 -0.014 0.000 0.844 88 T N -0.241 114.314 114.554 0.001 0.000 2.912 88 T HA 0.463 4.813 4.350 0.000 0.000 0.299 88 T C -0.958 173.751 174.700 0.016 0.000 1.052 88 T CA -0.430 61.674 62.100 0.006 0.000 0.996 88 T CB 2.444 71.311 68.868 -0.001 0.000 1.070 88 T HN -0.393 nan 8.240 nan 0.000 0.465 89 V N 2.039 121.967 119.914 0.025 0.000 2.531 89 V HA 0.616 4.737 4.120 0.000 0.000 0.301 89 V C -0.114 176.003 176.094 0.038 0.000 1.034 89 V CA -0.807 61.512 62.300 0.032 0.000 0.865 89 V CB 2.004 33.853 31.823 0.042 0.000 0.995 89 V HN 0.901 nan 8.190 nan 0.000 0.424 90 S N 4.175 119.897 115.700 0.035 0.000 2.438 90 S HA 0.521 4.991 4.470 0.000 0.000 0.293 90 S C 0.765 175.398 174.600 0.054 0.000 1.141 90 S CA -0.592 57.631 58.200 0.039 0.000 1.080 90 S CB 0.681 63.898 63.200 0.027 0.000 0.978 90 S HN 0.614 nan 8.310 nan 0.000 0.479 91 L N 4.483 125.752 121.223 0.077 0.000 2.446 91 L HA 0.288 4.628 4.340 0.000 0.000 0.219 91 L C 1.890 178.810 176.870 0.084 0.000 1.116 91 L CA 0.401 55.309 54.840 0.113 0.000 0.844 91 L CB -0.562 41.612 42.059 0.193 0.000 0.970 91 L HN 0.968 nan 8.230 nan 0.000 0.457 92 G N 0.220 109.058 108.800 0.063 0.000 2.147 92 G HA2 -0.149 3.811 3.960 0.000 0.000 0.244 92 G HA3 -0.149 3.811 3.960 0.000 0.000 0.244 92 G C 0.738 175.665 174.900 0.046 0.000 1.005 92 G CA 0.185 45.309 45.100 0.040 0.000 0.713 92 G HN 0.787 nan 8.290 nan 0.000 0.515 93 G N -1.150 107.696 108.800 0.076 0.000 2.520 93 G HA2 -0.041 3.919 3.960 0.000 0.000 0.264 93 G HA3 -0.041 3.919 3.960 0.000 0.000 0.264 93 G C 0.056 175.030 174.900 0.124 0.000 1.140 93 G CA 0.202 45.350 45.100 0.081 0.000 1.012 93 G HN 1.701 nan 8.290 nan 0.000 0.511 94 F N 1.575 121.520 119.950 -0.008 0.000 2.468 94 F HA 0.367 4.894 4.527 0.000 0.000 0.356 94 F C 0.787 176.571 175.800 -0.026 0.000 1.167 94 F CA -0.720 57.273 58.000 -0.013 0.000 1.135 94 F CB 0.319 39.314 39.000 -0.010 0.000 1.197 94 F HN 0.281 nan 8.300 nan 0.000 0.569 95 E N 6.951 127.343 120.200 0.320 0.000 2.313 95 E HA 0.376 4.726 4.350 0.000 0.000 0.276 95 E C -0.595 176.121 176.600 0.194 0.000 1.031 95 E CA -0.366 56.136 56.400 0.170 0.000 0.857 95 E CB 2.105 31.864 29.700 0.098 0.000 1.040 95 E HN 0.591 nan 8.360 nan 0.000 0.408 96 I N 1.835 122.438 120.570 0.055 0.000 2.569 96 I HA 0.141 4.311 4.170 0.000 0.000 0.290 96 I C -0.281 175.842 176.117 0.011 0.000 1.088 96 I CA -0.650 60.656 61.300 0.010 0.000 1.047 96 I CB 2.341 40.271 38.000 -0.117 0.000 1.237 96 I HN 0.312 nan 8.210 nan 0.000 0.421 97 T N 6.857 121.439 114.554 0.047 0.000 2.761 97 T HA 0.279 4.629 4.350 0.000 0.000 0.296 97 T C -2.354 172.384 174.700 0.064 0.000 0.934 97 T CA -0.955 61.184 62.100 0.066 0.000 1.091 97 T CB 0.558 69.468 68.868 0.070 0.000 0.896 97 T HN 0.251 nan 8.240 nan 0.000 0.515 98 P HA 0.247 nan 4.420 nan 0.000 0.272 98 P C -2.262 175.054 177.300 0.025 0.000 1.223 98 P CA -1.218 61.934 63.100 0.088 0.000 0.784 98 P CB -0.242 31.523 31.700 0.109 0.000 0.923 99 P HA 0.268 nan 4.420 nan 0.000 0.282 99 P C -1.308 176.009 177.300 0.028 0.000 1.249 99 P CA -0.175 62.917 63.100 -0.013 0.000 0.806 99 P CB 0.845 32.513 31.700 -0.053 0.000 0.984 100 V N 1.878 121.832 119.914 0.066 0.000 2.888 100 V HA 0.446 4.566 4.120 0.000 0.000 0.309 100 V C 0.056 176.189 176.094 0.064 0.000 1.114 100 V CA -0.708 61.620 62.300 0.047 0.000 0.940 100 V CB 2.028 33.861 31.823 0.017 0.000 1.021 100 V HN 0.391 nan 8.190 nan 0.000 0.426 101 I N 3.684 124.275 120.570 0.036 0.000 2.412 101 I HA 0.515 4.685 4.170 0.000 0.000 0.296 101 I C -0.686 175.469 176.117 0.064 0.000 0.987 101 I CA -0.457 60.874 61.300 0.051 0.000 1.180 101 I CB 1.636 39.647 38.000 0.018 0.000 1.340 101 I HN 0.348 nan 8.210 nan 0.000 0.455 102 L N 6.421 127.719 121.223 0.125 0.000 2.322 102 L HA 0.658 4.998 4.340 0.000 0.000 0.281 102 L C -0.257 176.672 176.870 0.098 0.000 1.014 102 L CA -0.615 54.288 54.840 0.106 0.000 0.815 102 L CB 1.649 43.804 42.059 0.159 0.000 1.247 102 L HN 0.587 nan 8.230 nan 0.000 0.421 103 R N 3.461 123.995 120.500 0.057 0.000 2.564 103 R HA 0.410 4.750 4.340 0.000 0.000 0.284 103 R C -1.495 174.827 176.300 0.035 0.000 1.031 103 R CA -0.739 55.388 56.100 0.044 0.000 0.904 103 R CB 1.934 32.253 30.300 0.032 0.000 1.199 103 R HN 0.618 nan 8.270 nan 0.000 0.443 104 L N 5.884 127.126 121.223 0.032 0.000 2.433 104 L HA 0.115 4.455 4.340 0.000 0.000 0.284 104 L C 0.962 177.847 176.870 0.025 0.000 1.120 104 L CA 0.374 55.235 54.840 0.034 0.000 0.879 104 L CB 0.657 42.736 42.059 0.034 0.000 1.232 104 L HN 0.839 nan 8.230 nan 0.000 0.454 105 K N 2.384 122.798 120.400 0.024 0.000 2.186 105 K HA 0.009 4.330 4.320 0.000 0.000 0.202 105 K C 0.179 176.779 176.600 0.000 0.000 1.052 105 K CA 0.706 57.001 56.287 0.013 0.000 0.965 105 K CB 0.391 32.901 32.500 0.016 0.000 0.746 105 K HN 0.689 nan 8.250 nan 0.000 0.457 106 S N -1.484 114.212 115.700 -0.006 0.000 2.543 106 S HA 0.592 5.063 4.470 0.000 0.000 0.274 106 S C -0.549 173.989 174.600 -0.103 0.000 1.149 106 S CA -0.355 57.818 58.200 -0.046 0.000 0.866 106 S CB 1.663 64.836 63.200 -0.045 0.000 1.111 106 S HN 0.463 nan 8.310 nan 0.000 0.457 107 G N 1.272 109.948 108.800 -0.206 0.000 2.697 107 G HA2 0.160 4.120 3.960 0.000 0.000 0.686 107 G HA3 0.160 4.120 3.960 0.000 0.000 0.686 107 G C 0.527 175.324 174.900 -0.171 0.000 1.179 107 G CA 0.314 45.133 45.100 -0.468 0.000 0.765 107 G HN 2.093 nan 8.290 nan 0.000 0.649 108 S N 0.892 116.524 115.700 -0.113 0.000 2.368 108 S HA 0.345 4.815 4.470 0.000 0.000 0.225 108 S C 2.391 177.087 174.600 0.160 0.000 1.030 108 S CA 1.663 59.907 58.200 0.073 0.000 0.999 108 S CB -0.622 62.638 63.200 0.100 0.000 0.844 108 S HN 2.940 nan 8.310 nan 0.000 0.459 109 G N 1.798 110.813 108.800 0.359 0.000 2.750 109 G HA2 -0.133 3.827 3.960 0.000 0.000 0.228 109 G HA3 -0.133 3.827 3.960 0.000 0.000 0.228 109 G C -2.983 171.961 174.900 0.074 0.000 1.367 109 G CA -0.419 44.762 45.100 0.135 0.000 0.871 109 G HN 0.583 nan 8.290 nan 0.000 0.560 110 P HA 0.538 nan 4.420 nan 0.000 0.274 110 P C -0.361 176.863 177.300 -0.128 0.000 1.231 110 P CA -0.207 62.836 63.100 -0.095 0.000 0.790 110 P CB 1.445 33.080 31.700 -0.109 0.000 0.951 111 V N 2.086 121.847 119.914 -0.255 0.000 2.876 111 V HA 0.405 4.525 4.120 0.000 0.000 0.312 111 V C -0.842 175.038 176.094 -0.356 0.000 1.085 111 V CA -0.532 61.673 62.300 -0.158 0.000 0.945 111 V CB 1.846 33.626 31.823 -0.071 0.000 1.017 111 V HN 0.410 nan 8.190 nan 0.000 0.428 112 Y N 1.232 121.491 120.300 -0.067 0.000 2.446 112 Y HA 0.761 5.312 4.550 0.000 0.000 0.345 112 Y C -0.110 175.747 175.900 -0.072 0.000 0.984 112 Y CA -0.950 57.100 58.100 -0.083 0.000 1.058 112 Y CB 2.218 40.625 38.460 -0.089 0.000 1.220 112 Y HN 0.353 nan 8.280 nan 0.000 0.455 113 V N 2.239 122.178 119.914 0.043 0.000 2.628 113 V HA 0.726 4.846 4.120 0.000 0.000 0.306 113 V C -0.529 175.558 176.094 -0.011 0.000 1.045 113 V CA -0.786 61.537 62.300 0.038 0.000 0.905 113 V CB 1.786 33.644 31.823 0.058 0.000 0.997 113 V HN 0.820 nan 8.190 nan 0.000 0.436 114 S N 2.412 118.139 115.700 0.045 0.000 2.570 114 S HA 1.012 5.482 4.470 0.000 0.000 0.286 114 S C -0.326 174.360 174.600 0.144 0.000 1.099 114 S CA 0.134 58.357 58.200 0.038 0.000 0.913 114 S CB 2.311 65.514 63.200 0.005 0.000 1.085 114 S HN 1.585 nan 8.310 nan 0.000 0.480 115 G N 1.202 110.124 108.800 0.204 0.000 2.450 115 G HA2 0.494 4.455 3.960 0.000 0.000 0.273 115 G HA3 0.494 4.455 3.960 0.000 0.000 0.273 115 G C -2.180 172.845 174.900 0.208 0.000 1.221 115 G CA -0.756 44.457 45.100 0.189 0.000 0.900 115 G HN 0.793 nan 8.290 nan 0.000 0.483 116 Q N -0.577 119.318 119.800 0.158 0.000 2.387 116 Q HA 0.544 4.884 4.340 0.000 0.000 0.273 116 Q C -1.446 174.680 176.000 0.209 0.000 1.089 116 Q CA -0.978 54.934 55.803 0.183 0.000 0.824 116 Q CB 2.731 31.541 28.738 0.119 0.000 1.367 116 Q HN 0.549 nan 8.270 nan 0.000 0.443 117 H N 2.048 121.227 119.070 0.180 0.000 2.638 117 H HA 0.412 4.969 4.556 0.000 0.000 0.317 117 H C -1.680 173.802 175.328 0.256 0.000 1.006 117 H CA -0.703 55.471 56.048 0.210 0.000 1.222 117 H CB 0.239 30.203 29.762 0.335 0.000 1.419 117 H HN 0.507 nan 8.280 nan 0.000 0.489 118 L N 5.509 127.025 121.223 0.488 0.000 2.282 118 L HA 0.447 4.788 4.340 0.000 0.000 0.288 118 L C -0.384 176.646 176.870 0.266 0.000 1.033 118 L CA -1.040 53.953 54.840 0.256 0.000 0.807 118 L CB 1.787 43.925 42.059 0.133 0.000 1.209 118 L HN 0.305 nan 8.230 nan 0.000 0.423 119 V N 3.017 123.006 119.914 0.125 0.000 2.398 119 V HA 0.425 4.546 4.120 0.000 0.000 0.282 119 V C 0.176 176.249 176.094 -0.034 0.000 1.014 119 V CA -0.495 61.811 62.300 0.009 0.000 0.838 119 V CB 1.587 33.461 31.823 0.085 0.000 1.018 119 V HN 0.846 nan 8.190 nan 0.000 0.432 120 A N 6.269 129.049 122.820 -0.067 0.000 2.276 120 A HA 0.749 5.069 4.320 0.000 0.000 0.300 120 A C 0.144 177.697 177.584 -0.052 0.000 1.235 120 A CA -0.332 51.681 52.037 -0.041 0.000 0.867 120 A CB 0.274 19.260 19.000 -0.025 0.000 1.137 120 A HN 0.799 nan 8.150 nan 0.000 0.527 121 L N 0.000 121.207 121.223 -0.026 0.000 2.949 121 L HA 0.000 4.340 4.340 0.000 0.000 0.249 121 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 121 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502