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 1yl3_1_U DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGXXXV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 K N 1.005 121.405 120.400 0.000 0.000 2.646 2 K HA 0.270 4.590 4.320 0.000 0.000 0.177 2 K C -0.645 175.956 176.600 0.001 0.000 1.222 2 K CA 0.280 56.568 56.287 0.000 0.000 1.138 2 K CB 0.702 33.202 32.500 0.000 0.000 0.955 2 K HN 0.837 nan 8.250 nan 0.000 0.524 3 Q N 0.452 120.252 119.800 0.001 0.000 2.522 3 Q HA 0.341 4.681 4.340 0.000 0.000 0.285 3 Q C -2.726 173.275 176.000 0.002 0.000 0.982 3 Q CA -1.840 53.963 55.803 0.001 0.000 0.805 3 Q CB 2.590 31.328 28.738 0.001 0.000 1.457 3 Q HN -0.087 nan 8.270 nan 0.000 0.394 4 P HA 0.102 nan 4.420 nan 0.000 0.260 4 P C -0.746 176.555 177.300 0.003 0.000 1.651 4 P CA 0.863 63.965 63.100 0.002 0.000 1.139 4 P CB 0.572 32.273 31.700 0.002 0.000 1.756 5 D N 1.858 122.260 120.400 0.003 0.000 3.633 5 D HA -0.109 4.531 4.640 0.000 0.000 0.526 5 D C 1.265 177.567 176.300 0.004 0.000 0.373 5 D CA 0.062 54.064 54.000 0.004 0.000 0.958 5 D CB -0.749 40.053 40.800 0.003 0.000 1.418 5 D HN 0.015 nan 8.370 nan 0.000 0.228 6 K N 0.866 121.268 120.400 0.003 0.000 2.281 6 K HA -0.115 4.205 4.320 0.000 0.000 0.203 6 K C 1.796 178.398 176.600 0.004 0.000 1.046 6 K CA 1.079 57.368 56.287 0.003 0.000 0.938 6 K CB -0.022 32.480 32.500 0.002 0.000 0.737 6 K HN 0.467 nan 8.250 nan 0.000 0.458 7 Q N 0.550 120.352 119.800 0.003 0.000 1.975 7 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 7 Q C 2.173 178.177 176.000 0.005 0.000 0.990 7 Q CA 1.634 57.440 55.803 0.004 0.000 0.845 7 Q CB -0.192 28.548 28.738 0.003 0.000 0.913 7 Q HN 0.324 nan 8.270 nan 0.000 0.420 8 R N 0.785 121.288 120.500 0.006 0.000 2.080 8 R HA -0.162 4.178 4.340 0.000 0.000 0.236 8 R C 2.237 178.542 176.300 0.009 0.000 1.137 8 R CA 1.319 57.424 56.100 0.008 0.000 0.943 8 R CB -0.351 29.954 30.300 0.008 0.000 0.846 8 R HN 0.011 nan 8.270 nan 0.000 0.431 9 K N 1.000 121.405 120.400 0.007 0.000 1.998 9 K HA -0.237 4.083 4.320 0.000 0.000 0.228 9 K C 2.376 178.982 176.600 0.009 0.000 1.053 9 K CA 2.451 58.743 56.287 0.008 0.000 0.988 9 K CB -0.962 31.541 32.500 0.006 0.000 0.735 9 K HN 0.318 nan 8.250 nan 0.000 0.448 10 S N 0.531 116.236 115.700 0.008 0.000 2.348 10 S HA -0.300 4.170 4.470 0.000 0.000 0.221 10 S C 2.156 176.764 174.600 0.013 0.000 1.033 10 S CA 1.642 59.847 58.200 0.009 0.000 1.010 10 S CB -0.627 62.576 63.200 0.006 0.000 0.891 10 S HN 0.452 nan 8.310 nan 0.000 0.442 11 Q N 2.535 122.343 119.800 0.012 0.000 2.012 11 Q HA -0.302 4.038 4.340 0.000 0.000 0.211 11 Q C 2.282 178.296 176.000 0.023 0.000 1.009 11 Q CA 2.458 58.270 55.803 0.015 0.000 0.866 11 Q CB -0.254 28.491 28.738 0.011 0.000 0.945 11 Q HN 0.875 nan 8.270 nan 0.000 0.414 12 R N -1.793 118.719 120.500 0.021 0.000 2.373 12 R HA 0.231 4.571 4.340 0.000 0.000 0.221 12 R C 1.902 178.217 176.300 0.024 0.000 0.893 12 R CA 0.021 56.136 56.100 0.025 0.000 1.049 12 R CB 0.164 30.477 30.300 0.020 0.000 1.119 12 R HN 0.121 nan 8.270 nan 0.000 0.535 13 R N 0.823 121.335 120.500 0.020 0.000 2.173 13 R HA 0.260 4.600 4.340 0.000 0.000 0.208 13 R C 0.982 177.293 176.300 0.019 0.000 1.035 13 R CA 0.765 56.875 56.100 0.017 0.000 1.004 13 R CB 0.300 30.607 30.300 0.012 0.000 0.917 13 R HN 0.198 nan 8.270 nan 0.000 0.462 14 A N 1.879 124.711 122.820 0.021 0.000 3.179 14 A HA 0.390 4.710 4.320 0.000 0.000 0.213 14 A C -2.141 175.466 177.584 0.037 0.000 1.752 14 A CA -1.246 50.804 52.037 0.021 0.000 0.857 14 A CB -0.605 18.404 19.000 0.016 0.000 1.798 14 A HN -0.126 nan 8.150 nan 0.000 0.606 15 P HA 0.029 nan 4.420 nan 0.000 0.253 15 P C 0.206 177.586 177.300 0.134 0.000 1.159 15 P CA 0.399 63.550 63.100 0.084 0.000 0.779 15 P CB -0.014 31.730 31.700 0.073 0.000 0.745 16 L N 3.323 124.649 121.223 0.171 0.000 2.081 16 L HA -0.237 4.103 4.340 0.000 0.000 0.212 16 L C 2.054 179.012 176.870 0.148 0.000 1.080 16 L CA 1.987 56.907 54.840 0.133 0.000 0.754 16 L CB -1.395 40.738 42.059 0.124 0.000 0.893 16 L HN 0.509 nan 8.230 nan 0.000 0.433 17 H N -0.771 118.335 119.070 0.060 0.000 2.422 17 H HA -0.160 4.396 4.556 0.000 0.000 0.298 17 H C 2.241 177.627 175.328 0.096 0.000 1.098 17 H CA 1.254 57.368 56.048 0.110 0.000 1.315 17 H CB -0.162 29.659 29.762 0.100 0.000 1.382 17 H HN 0.407 nan 8.280 nan 0.000 0.523 18 E N 0.391 120.684 120.200 0.156 0.000 2.038 18 E HA -0.161 4.189 4.350 0.000 0.000 0.195 18 E C 2.261 178.887 176.600 0.042 0.000 1.000 18 E CA 0.966 57.402 56.400 0.060 0.000 0.803 18 E CB 0.075 29.800 29.700 0.042 0.000 0.750 18 E HN 0.320 nan 8.360 nan 0.000 0.448 19 R N -0.171 120.365 120.500 0.060 0.000 2.140 19 R HA -0.257 4.083 4.340 0.000 0.000 0.250 19 R C 2.417 178.757 176.300 0.067 0.000 1.150 19 R CA 1.815 57.942 56.100 0.045 0.000 0.966 19 R CB -0.955 29.368 30.300 0.038 0.000 0.869 19 R HN 0.561 nan 8.270 nan 0.000 0.445 20 H N 2.062 121.118 119.070 -0.024 0.000 2.321 20 H HA -0.209 4.347 4.556 0.000 0.000 0.295 20 H C 2.152 177.478 175.328 -0.004 0.000 1.102 20 H CA 2.287 58.315 56.048 -0.035 0.000 1.266 20 H CB -0.006 29.723 29.762 -0.055 0.000 1.363 20 H HN 0.241 nan 8.280 nan 0.000 0.492 21 K N 0.697 120.943 120.400 -0.257 0.000 2.097 21 K HA -0.314 4.006 4.320 0.000 0.000 0.214 21 K C 2.081 178.607 176.600 -0.123 0.000 1.052 21 K CA 2.316 58.440 56.287 -0.272 0.000 0.932 21 K CB -0.594 31.830 32.500 -0.127 0.000 0.716 21 K HN 0.535 nan 8.250 nan 0.000 0.455 22 Q N 0.917 120.695 119.800 -0.037 0.000 2.045 22 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 22 Q C 2.353 178.369 176.000 0.028 0.000 0.991 22 Q CA 2.051 57.856 55.803 0.002 0.000 0.851 22 Q CB -0.485 28.265 28.738 0.021 0.000 0.911 22 Q HN 0.221 nan 8.270 nan 0.000 0.418 23 V N 1.205 121.170 119.914 0.084 0.000 2.311 23 V HA -0.337 3.783 4.120 0.000 0.000 0.259 23 V C 0.977 177.130 176.094 0.099 0.000 1.086 23 V CA 1.545 63.929 62.300 0.140 0.000 1.078 23 V CB -0.647 31.383 31.823 0.345 0.000 0.668 23 V HN 0.390 nan 8.190 nan 0.000 0.452 24 R N -1.103 119.427 120.500 0.050 0.000 2.531 24 R HA 0.124 4.464 4.340 0.000 0.000 0.273 24 R C 0.275 176.596 176.300 0.034 0.000 0.974 24 R CA 0.763 56.877 56.100 0.023 0.000 1.088 24 R CB -0.061 30.223 30.300 -0.027 0.000 0.880 24 R HN 0.597 nan 8.270 nan 0.000 0.426 25 A N 0.299 123.140 122.820 0.036 0.000 3.347 25 A HA 0.483 4.803 4.320 0.000 0.000 0.100 25 A C -0.957 176.650 177.584 0.039 0.000 1.449 25 A CA 0.153 52.211 52.037 0.035 0.000 2.562 25 A CB 0.491 19.514 19.000 0.038 0.000 2.850 25 A HN 0.766 nan 8.150 nan 0.000 1.227 26 T N -2.205 112.374 114.554 0.043 0.000 2.632 26 T HA 0.644 4.994 4.350 0.000 0.000 0.290 26 T C -1.728 172.999 174.700 0.045 0.000 1.899 26 T CA -0.122 62.007 62.100 0.049 0.000 0.946 26 T CB 0.231 69.122 68.868 0.039 0.000 2.024 26 T HN 2.223 nan 8.240 nan 0.000 0.471 27 L N -1.978 119.271 121.223 0.044 0.000 2.838 27 L HA 0.851 5.191 4.340 0.000 0.000 0.266 27 L C 1.028 177.911 176.870 0.021 0.000 1.040 27 L CA -0.544 54.318 54.840 0.036 0.000 0.906 27 L CB 0.140 42.227 42.059 0.047 0.000 1.501 27 L HN 1.345 nan 8.230 nan 0.000 0.407 28 S N 0.426 116.135 115.700 0.015 0.000 4.328 28 S HA -0.184 4.286 4.470 0.000 0.000 0.521 28 S C 1.082 175.678 174.600 -0.007 0.000 1.034 28 S CA 2.150 60.353 58.200 0.005 0.000 3.271 28 S CB -1.512 61.691 63.200 0.005 0.000 2.248 28 S HN 1.852 nan 8.310 nan 0.000 0.302 29 A N 1.280 124.091 122.820 -0.016 0.000 2.453 29 A HA 0.211 4.531 4.320 0.000 0.000 0.225 29 A C 1.677 179.226 177.584 -0.058 0.000 2.127 29 A CA 0.969 52.987 52.037 -0.032 0.000 0.864 29 A CB -1.425 17.558 19.000 -0.027 0.000 1.440 29 A HN 0.944 nan 8.150 nan 0.000 0.566 30 D N 1.463 121.829 120.400 -0.057 0.000 2.155 30 D HA -0.358 4.282 4.640 0.000 0.000 0.524 30 D C 1.827 178.034 176.300 -0.155 0.000 1.156 30 D CA 2.257 56.206 54.000 -0.084 0.000 1.480 30 D CB -1.602 39.172 40.800 -0.043 0.000 1.598 30 D HN 0.479 nan 8.370 nan 0.000 0.519 31 L N 0.232 121.393 121.223 -0.103 0.000 2.054 31 L HA -0.339 4.001 4.340 0.000 0.000 0.240 31 L C 3.056 179.751 176.870 -0.291 0.000 1.107 31 L CA 2.637 57.409 54.840 -0.113 0.000 0.833 31 L CB -1.267 40.861 42.059 0.115 0.000 0.929 31 L HN 0.176 nan 8.230 nan 0.000 0.447 32 R N 0.410 120.864 120.500 -0.077 0.000 2.154 32 R HA -0.276 4.064 4.340 0.000 0.000 0.236 32 R C 2.554 178.769 176.300 -0.141 0.000 1.121 32 R CA 2.591 58.664 56.100 -0.046 0.000 0.915 32 R CB -0.571 29.723 30.300 -0.010 0.000 0.856 32 R HN 0.745 nan 8.270 nan 0.000 0.431 33 E N 0.890 121.000 120.200 -0.150 0.000 2.097 33 E HA -0.268 4.082 4.350 0.000 0.000 0.196 33 E C 1.546 177.996 176.600 -0.251 0.000 1.000 33 E CA 1.970 58.286 56.400 -0.141 0.000 0.804 33 E CB -0.537 29.097 29.700 -0.110 0.000 0.740 33 E HN 0.593 nan 8.360 nan 0.000 0.454 34 E N 0.051 119.968 120.200 -0.472 0.000 2.136 34 E HA -0.208 4.142 4.350 0.000 0.000 0.208 34 E C 0.575 176.725 176.600 -0.750 0.000 1.035 34 E CA 2.420 58.337 56.400 -0.804 0.000 0.838 34 E CB -0.287 28.527 29.700 -1.476 0.000 0.748 34 E HN 0.573 nan 8.360 nan 0.000 0.459 35 Y N -3.907 116.397 120.300 0.007 0.000 2.169 35 Y HA 0.586 5.136 4.550 0.000 0.000 0.238 35 Y C 0.147 176.052 175.900 0.009 0.000 1.715 35 Y CA -0.861 57.244 58.100 0.008 0.000 1.031 35 Y CB 0.148 38.613 38.460 0.009 0.000 4.136 35 Y HN -0.066 nan 8.280 nan 0.000 0.228 41 R N 1.472 121.946 120.500 -0.043 0.000 0.970 41 R HA -0.026 4.314 4.340 0.000 0.000 0.431 41 R C -1.007 175.280 176.300 -0.021 0.000 1.364 41 R CA 0.231 56.312 56.100 -0.032 0.000 1.167 41 R CB -1.020 29.230 30.300 -0.083 0.000 3.395 41 R HN 0.625 nan 8.270 nan 0.000 0.514 42 V N 1.004 120.927 119.914 0.016 0.000 4.306 42 V HA 0.475 4.595 4.120 0.000 0.000 0.303 42 V C 0.364 176.454 176.094 -0.006 0.000 1.454 42 V CA -0.614 61.699 62.300 0.021 0.000 0.910 42 V CB 1.848 33.713 31.823 0.069 0.000 1.241 42 V HN 0.857 nan 8.190 nan 0.000 0.466 43 N N -1.121 117.575 118.700 -0.007 0.000 1.986 43 N HA 0.317 5.057 4.740 0.000 0.000 0.227 43 N C 0.855 176.343 175.510 -0.038 0.000 1.387 43 N CA 0.763 53.797 53.050 -0.026 0.000 0.810 43 N CB 1.618 40.099 38.487 -0.009 0.000 1.140 43 N HN 0.858 nan 8.380 nan 0.000 0.504 44 A N 0.775 123.574 122.820 -0.036 0.000 1.280 44 A HA -0.258 4.062 4.320 0.000 0.000 0.322 44 A C 1.162 178.736 177.584 -0.016 0.000 1.411 44 A CA 2.042 54.056 52.037 -0.037 0.000 1.093 44 A CB -1.949 16.995 19.000 -0.093 0.000 1.471 44 A HN 0.426 nan 8.150 nan 0.000 0.723 45 G N -0.058 108.728 108.800 -0.023 0.000 2.457 45 G HA2 0.483 4.443 3.960 0.000 0.000 0.316 45 G HA3 0.483 4.443 3.960 0.000 0.000 0.316 45 G C -0.458 174.440 174.900 -0.005 0.000 1.030 45 G CA 0.928 46.022 45.100 -0.010 0.000 1.073 45 G HN 0.845 nan 8.290 nan 0.000 0.430 46 D N 0.871 121.274 120.400 0.004 0.000 2.752 46 D HA 0.449 5.089 4.640 0.000 0.000 0.313 46 D C -0.508 175.798 176.300 0.009 0.000 1.225 46 D CA -0.383 53.621 54.000 0.008 0.000 0.976 46 D CB 2.057 42.866 40.800 0.014 0.000 1.443 46 D HN 0.175 nan 8.370 nan 0.000 0.515 47 T N 0.204 114.764 114.554 0.010 0.000 2.913 47 T HA 0.598 4.948 4.350 0.000 0.000 0.287 47 T C -0.441 174.266 174.700 0.010 0.000 1.008 47 T CA -0.207 61.898 62.100 0.008 0.000 1.067 47 T CB 0.744 69.616 68.868 0.006 0.000 0.996 47 T HN 0.193 nan 8.240 nan 0.000 0.513 48 V N 2.285 122.203 119.914 0.006 0.000 3.232 48 V HA 0.609 4.729 4.120 0.000 0.000 0.303 48 V C -0.984 175.113 176.094 0.004 0.000 1.311 48 V CA -0.920 61.385 62.300 0.009 0.000 1.061 48 V CB 2.501 34.331 31.823 0.011 0.000 1.085 48 V HN 0.731 nan 8.190 nan 0.000 0.447 49 E N 0.350 120.555 120.200 0.009 0.000 2.317 49 E HA 0.572 4.922 4.350 0.000 0.000 0.270 49 E C -1.777 174.835 176.600 0.019 0.000 0.885 49 E CA -0.442 55.964 56.400 0.010 0.000 0.760 49 E CB 2.543 32.251 29.700 0.012 0.000 1.227 49 E HN 0.385 nan 8.360 nan 0.000 0.434 50 V N 5.063 124.994 119.914 0.028 0.000 2.432 50 V HA 0.089 4.209 4.120 0.000 0.000 0.275 50 V C 1.102 177.224 176.094 0.047 0.000 1.043 50 V CA -0.338 61.989 62.300 0.045 0.000 0.925 50 V CB 1.174 33.045 31.823 0.080 0.000 0.985 50 V HN 0.484 nan 8.190 nan 0.000 0.466 51 L N 3.970 125.214 121.223 0.037 0.000 2.685 51 L HA 0.528 4.868 4.340 0.000 0.000 0.233 51 L C 0.442 177.328 176.870 0.026 0.000 1.173 51 L CA 0.605 55.462 54.840 0.029 0.000 0.961 51 L CB -0.973 41.098 42.059 0.020 0.000 1.217 51 L HN 0.595 nan 8.230 nan 0.000 0.478 52 R N -0.906 119.614 120.500 0.035 0.000 2.902 52 R HA 0.651 4.991 4.340 0.000 0.000 0.264 52 R C -0.360 175.946 176.300 0.011 0.000 1.059 52 R CA -0.318 55.792 56.100 0.017 0.000 0.935 52 R CB 0.823 31.128 30.300 0.008 0.000 1.325 52 R HN 0.212 nan 8.270 nan 0.000 0.438 53 G N 0.832 109.610 108.800 -0.036 0.000 2.846 53 G HA2 -0.234 3.726 3.960 0.000 0.000 0.660 53 G HA3 -0.234 3.726 3.960 0.000 0.000 0.660 53 G C -0.010 174.787 174.900 -0.170 0.000 1.464 53 G CA 0.033 45.062 45.100 -0.117 0.000 0.891 53 G HN 0.687 nan 8.290 nan 0.000 0.552 54 D N -0.161 120.034 120.400 -0.343 0.000 2.149 54 D HA -0.132 4.508 4.640 0.000 0.000 0.194 54 D C 2.271 178.482 176.300 -0.149 0.000 1.001 54 D CA 1.906 55.730 54.000 -0.293 0.000 0.849 54 D CB -0.199 40.336 40.800 -0.442 0.000 0.939 54 D HN 0.484 nan 8.370 nan 0.000 0.449 55 F N 1.398 121.340 119.950 -0.013 0.000 2.664 55 F HA 0.010 4.537 4.527 0.000 0.000 0.297 55 F C 1.462 177.254 175.800 -0.012 0.000 1.164 55 F CA -0.610 57.381 58.000 -0.015 0.000 1.472 55 F CB -0.390 38.597 39.000 -0.021 0.000 1.108 55 F HN -0.176 nan 8.300 nan 0.000 0.596 56 A N 0.772 123.649 122.820 0.096 0.000 2.587 56 A HA 0.297 4.617 4.320 0.000 0.000 0.233 56 A C 1.450 179.072 177.584 0.064 0.000 1.049 56 A CA 0.471 52.544 52.037 0.059 0.000 0.754 56 A CB -0.585 18.424 19.000 0.016 0.000 0.977 56 A HN 0.825 nan 8.150 nan 0.000 0.509 57 G N 1.032 109.861 108.800 0.049 0.000 2.350 57 G HA2 -0.197 3.763 3.960 0.000 0.000 0.298 57 G HA3 -0.197 3.763 3.960 0.000 0.000 0.298 57 G C -0.098 174.830 174.900 0.046 0.000 1.037 57 G CA 0.765 45.888 45.100 0.039 0.000 1.074 57 G HN 1.107 nan 8.290 nan 0.000 0.511 58 E N 0.033 120.265 120.200 0.053 0.000 2.222 58 E HA 0.412 4.762 4.350 0.000 0.000 0.267 58 E C 0.559 177.166 176.600 0.011 0.000 0.884 58 E CA -0.895 55.529 56.400 0.040 0.000 0.764 58 E CB 0.811 30.548 29.700 0.062 0.000 1.169 58 E HN 0.568 nan 8.360 nan 0.000 0.413 59 E N 2.573 122.772 120.200 -0.001 0.000 2.299 59 E HA 0.469 4.819 4.350 0.000 0.000 0.272 59 E C -0.142 176.444 176.600 -0.025 0.000 1.043 59 E CA -0.515 55.880 56.400 -0.009 0.000 0.895 59 E CB 1.142 30.837 29.700 -0.008 0.000 1.011 59 E HN 0.489 nan 8.360 nan 0.000 0.432 60 G N 2.337 111.124 108.800 -0.022 0.000 2.677 60 G HA2 0.399 4.359 3.960 0.000 0.000 0.291 60 G HA3 0.399 4.359 3.960 0.000 0.000 0.291 60 G C -1.523 173.365 174.900 -0.021 0.000 1.435 60 G CA -0.890 44.191 45.100 -0.033 0.000 0.826 60 G HN 0.422 nan 8.290 nan 0.000 0.491 61 E N -0.412 119.775 120.200 -0.022 0.000 2.199 61 E HA 0.532 4.882 4.350 0.000 0.000 0.269 61 E C -0.239 176.357 176.600 -0.007 0.000 0.899 61 E CA -0.604 55.790 56.400 -0.011 0.000 0.772 61 E CB 2.410 32.105 29.700 -0.009 0.000 1.155 61 E HN 0.304 nan 8.360 nan 0.000 0.408 62 V N 4.893 124.808 119.914 0.001 0.000 2.508 62 V HA 0.118 4.238 4.120 0.000 0.000 0.281 62 V C 0.850 176.951 176.094 0.011 0.000 1.041 62 V CA 0.473 62.779 62.300 0.010 0.000 1.016 62 V CB 0.301 32.131 31.823 0.012 0.000 0.984 62 V HN 0.709 nan 8.190 nan 0.000 0.478 63 I N 2.830 123.414 120.570 0.023 0.000 3.393 63 I HA 0.203 4.373 4.170 0.000 0.000 0.250 63 I C 0.318 176.445 176.117 0.017 0.000 1.122 63 I CA 0.155 61.466 61.300 0.019 0.000 1.484 63 I CB 0.201 38.217 38.000 0.027 0.000 1.468 63 I HN 0.557 nan 8.210 nan 0.000 0.461 64 N N 2.579 121.300 118.700 0.035 0.000 2.469 64 N HA 0.262 5.002 4.740 0.000 0.000 0.253 64 N C -0.691 174.831 175.510 0.021 0.000 0.970 64 N CA -0.181 52.877 53.050 0.015 0.000 0.940 64 N CB 2.406 40.890 38.487 -0.005 0.000 1.128 64 N HN -0.122 nan 8.380 nan 0.000 0.503 65 V N 2.455 122.367 119.914 -0.002 0.000 2.421 65 V HA 0.036 4.156 4.120 0.000 0.000 0.271 65 V C 0.163 176.249 176.094 -0.012 0.000 1.031 65 V CA 0.020 62.317 62.300 -0.005 0.000 1.032 65 V CB 0.053 31.857 31.823 -0.033 0.000 1.009 65 V HN 0.516 nan 8.190 nan 0.000 0.477 66 D N 5.610 126.014 120.400 0.007 0.000 2.795 66 D HA 0.240 4.880 4.640 0.000 0.000 0.335 66 D C 1.130 177.432 176.300 0.003 0.000 1.262 66 D CA -0.282 53.715 54.000 -0.006 0.000 0.885 66 D CB 1.322 42.118 40.800 -0.006 0.000 1.047 66 D HN 0.373 nan 8.370 nan 0.000 0.500 67 L N -0.086 121.133 121.223 -0.006 0.000 2.187 67 L HA -0.204 4.136 4.340 0.000 0.000 0.213 67 L C 1.945 178.818 176.870 0.004 0.000 1.100 67 L CA 1.095 55.938 54.840 0.005 0.000 0.765 67 L CB -0.252 41.804 42.059 -0.006 0.000 0.904 67 L HN 0.112 nan 8.230 nan 0.000 0.437 68 D N 0.841 121.237 120.400 -0.007 0.000 2.251 68 D HA -0.246 4.394 4.640 0.000 0.000 0.215 68 D C 1.823 178.125 176.300 0.005 0.000 1.047 68 D CA 1.582 55.580 54.000 -0.004 0.000 0.920 68 D CB 0.022 40.813 40.800 -0.014 0.000 1.186 68 D HN 0.065 nan 8.370 nan 0.000 0.482 69 K N -0.335 120.066 120.400 0.003 0.000 2.589 69 K HA 0.111 4.431 4.320 0.000 0.000 0.195 69 K C 0.314 176.927 176.600 0.022 0.000 1.040 69 K CA 0.594 56.889 56.287 0.012 0.000 0.950 69 K CB -0.076 32.432 32.500 0.012 0.000 0.781 69 K HN 0.366 nan 8.250 nan 0.000 0.486 70 A N -0.344 122.489 122.820 0.022 0.000 2.971 70 A HA -0.118 4.202 4.320 0.000 0.000 0.280 70 A C -0.075 177.530 177.584 0.036 0.000 1.430 70 A CA 0.615 52.668 52.037 0.026 0.000 0.749 70 A CB -1.802 17.212 19.000 0.024 0.000 1.038 70 A HN 0.142 nan 8.150 nan 0.000 0.510 71 V N -1.497 118.443 119.914 0.044 0.000 3.208 71 V HA 0.738 4.858 4.120 0.000 0.000 0.302 71 V C -0.765 175.375 176.094 0.078 0.000 1.690 71 V CA -0.030 62.307 62.300 0.060 0.000 0.999 71 V CB 1.779 33.646 31.823 0.072 0.000 1.073 71 V HN 0.825 nan 8.190 nan 0.000 0.483 72 I N -0.408 120.228 120.570 0.111 0.000 3.279 72 I HA 0.522 4.692 4.170 0.000 0.000 0.315 72 I C -1.789 174.473 176.117 0.242 0.000 1.225 72 I CA -0.729 60.654 61.300 0.138 0.000 0.947 72 I CB 2.654 40.698 38.000 0.074 0.000 1.293 72 I HN 0.664 nan 8.210 nan 0.000 0.468 73 H N 1.335 120.402 119.070 -0.005 0.000 2.529 73 H HA 0.678 5.234 4.556 0.000 0.000 0.348 73 H C -1.166 174.152 175.328 -0.016 0.000 1.079 73 H CA -0.370 55.671 56.048 -0.010 0.000 1.198 73 H CB 2.101 31.856 29.762 -0.012 0.000 1.521 73 H HN 0.070 nan 8.280 nan 0.000 0.514 74 V N 4.389 124.289 119.914 -0.023 0.000 2.656 74 V HA 0.092 4.212 4.120 0.000 0.000 0.307 74 V C 1.115 177.172 176.094 -0.062 0.000 1.051 74 V CA -0.750 61.531 62.300 -0.032 0.000 0.893 74 V CB 1.975 33.770 31.823 -0.047 0.000 0.999 74 V HN 0.911 nan 8.190 nan 0.000 0.426 75 E N 2.189 122.367 120.200 -0.037 0.000 2.086 75 E HA -0.290 4.060 4.350 0.000 0.000 0.200 75 E C 1.332 177.879 176.600 -0.089 0.000 1.012 75 E CA 1.991 58.363 56.400 -0.046 0.000 0.812 75 E CB -0.111 29.570 29.700 -0.032 0.000 0.743 75 E HN 0.840 nan 8.360 nan 0.000 0.453 76 D N 1.947 122.286 120.400 -0.101 0.000 2.096 76 D HA -0.136 4.504 4.640 0.000 0.000 0.200 76 D C 0.796 176.947 176.300 -0.248 0.000 0.980 76 D CA 1.494 55.407 54.000 -0.146 0.000 0.860 76 D CB -0.087 40.640 40.800 -0.120 0.000 1.005 76 D HN 0.022 nan 8.370 nan 0.000 0.449 77 V N 2.285 122.032 119.914 -0.279 0.000 2.734 77 V HA -0.008 4.112 4.120 0.000 0.000 0.230 77 V C 0.493 176.354 176.094 -0.389 0.000 1.074 77 V CA 0.794 62.838 62.300 -0.427 0.000 1.264 77 V CB -1.877 29.796 31.823 -0.250 0.000 1.164 77 V HN 0.384 nan 8.190 nan 0.000 0.489 78 T N 1.925 116.228 114.554 -0.418 0.000 2.901 78 T HA 0.849 5.199 4.350 0.000 0.000 0.293 78 T C -0.930 173.649 174.700 -0.202 0.000 1.084 78 T CA -0.941 61.012 62.100 -0.245 0.000 1.008 78 T CB 2.562 71.338 68.868 -0.153 0.000 1.170 78 T HN 0.329 nan 8.240 nan 0.000 0.509 79 L N -0.289 120.886 121.223 -0.081 0.000 2.376 79 L HA 0.688 5.028 4.340 0.000 0.000 0.258 79 L C -1.138 175.731 176.870 -0.002 0.000 1.013 79 L CA -0.549 54.283 54.840 -0.014 0.000 0.822 79 L CB 2.231 44.316 42.059 0.044 0.000 1.388 79 L HN 0.862 nan 8.230 nan 0.000 0.413 80 E N 2.389 122.595 120.200 0.011 0.000 2.222 80 E HA 0.312 4.662 4.350 0.000 0.000 0.272 80 E C -0.884 175.727 176.600 0.019 0.000 0.982 80 E CA -0.843 55.563 56.400 0.011 0.000 0.842 80 E CB 1.896 31.601 29.700 0.009 0.000 1.144 80 E HN 0.437 nan 8.360 nan 0.000 0.397 81 K N 0.405 120.814 120.400 0.016 0.000 2.614 81 K HA 0.097 4.417 4.320 0.000 0.000 0.275 81 K C 0.617 177.227 176.600 0.016 0.000 1.055 81 K CA 0.384 56.682 56.287 0.018 0.000 0.961 81 K CB 0.405 32.914 32.500 0.015 0.000 1.220 81 K HN 0.409 nan 8.250 nan 0.000 0.491 82 T N -0.090 114.473 114.554 0.015 0.000 3.026 82 T HA 0.010 4.360 4.350 0.000 0.000 0.245 82 T C 0.980 175.686 174.700 0.010 0.000 1.004 82 T CA 0.431 62.539 62.100 0.013 0.000 1.069 82 T CB -0.086 68.790 68.868 0.013 0.000 1.005 82 T HN 0.497 nan 8.240 nan 0.000 0.472 83 D N 1.189 121.595 120.400 0.010 0.000 2.144 83 D HA 0.194 4.834 4.640 0.000 0.000 0.199 83 D C 1.611 177.915 176.300 0.007 0.000 0.984 83 D CA 1.672 55.676 54.000 0.008 0.000 0.834 83 D CB -0.019 40.785 40.800 0.007 0.000 0.955 83 D HN 0.564 nan 8.370 nan 0.000 0.465 84 G N -0.311 108.494 108.800 0.008 0.000 1.849 84 G HA2 -0.156 3.804 3.960 0.000 0.000 0.066 84 G HA3 -0.156 3.804 3.960 0.000 0.000 0.066 84 G C -0.850 174.054 174.900 0.007 0.000 0.986 84 G CA -0.171 44.933 45.100 0.007 0.000 1.081 84 G HN 0.273 nan 8.290 nan 0.000 0.306 85 E N 1.693 121.897 120.200 0.006 0.000 3.571 85 E HA -0.110 4.240 4.350 0.000 0.000 0.340 85 E C -0.128 176.476 176.600 0.005 0.000 0.766 85 E CA 1.190 57.593 56.400 0.005 0.000 1.116 85 E CB 0.035 29.738 29.700 0.005 0.000 0.948 85 E HN 0.450 nan 8.360 nan 0.000 0.498 86 E N 1.869 122.070 120.200 0.002 0.000 2.277 86 E HA 0.533 4.883 4.350 0.000 0.000 0.274 86 E C -0.776 175.825 176.600 0.002 0.000 1.022 86 E CA -0.840 55.559 56.400 -0.001 0.000 0.853 86 E CB 2.056 31.750 29.700 -0.009 0.000 1.086 86 E HN 0.248 nan 8.360 nan 0.000 0.397 87 V N 2.485 122.401 119.914 0.003 0.000 3.147 87 V HA 0.279 4.399 4.120 0.000 0.000 0.299 87 V C -2.475 173.629 176.094 0.017 0.000 1.302 87 V CA -1.841 60.470 62.300 0.018 0.000 1.015 87 V CB 2.574 34.416 31.823 0.032 0.000 1.086 87 V HN 0.654 nan 8.190 nan 0.000 0.437 88 P HA 0.137 nan 4.420 nan 0.000 0.264 88 P C -0.782 176.512 177.300 -0.010 0.000 1.193 88 P CA 0.039 63.172 63.100 0.054 0.000 0.763 88 P CB 0.506 32.377 31.700 0.285 0.000 0.810 89 R N 4.409 124.752 120.500 -0.262 0.000 2.531 89 R HA 0.330 4.670 4.340 0.000 0.000 0.273 89 R C -1.839 174.075 176.300 -0.644 0.000 1.070 89 R CA -1.915 54.027 56.100 -0.264 0.000 1.112 89 R CB 0.044 30.238 30.300 -0.177 0.000 1.049 89 R HN 0.424 nan 8.270 nan 0.000 0.508 90 P HA 0.077 nan 4.420 nan 0.000 0.280 90 P C -0.857 176.410 177.300 -0.055 0.000 1.300 90 P CA 0.225 63.366 63.100 0.068 0.000 0.785 90 P CB 0.498 32.286 31.700 0.146 0.000 0.874 91 L N 3.488 124.662 121.223 -0.081 0.000 2.257 91 L HA 0.280 4.620 4.340 0.000 0.000 0.290 91 L C 0.818 177.708 176.870 0.033 0.000 1.044 91 L CA -0.680 54.140 54.840 -0.033 0.000 0.810 91 L CB 0.768 42.782 42.059 -0.076 0.000 1.193 91 L HN 0.282 nan 8.230 nan 0.000 0.425 92 D N 2.798 123.219 120.400 0.036 0.000 2.398 92 D HA -0.017 4.623 4.640 0.000 0.000 0.250 92 D C 1.591 177.911 176.300 0.034 0.000 1.287 92 D CA 0.259 54.282 54.000 0.037 0.000 0.992 92 D CB 0.785 41.605 40.800 0.033 0.000 1.071 92 D HN 0.749 nan 8.370 nan 0.000 0.514 93 T N 1.036 115.612 114.554 0.036 0.000 2.575 93 T HA -0.473 3.877 4.350 0.000 0.000 0.228 93 T C 1.963 176.680 174.700 0.028 0.000 1.332 93 T CA 2.327 64.447 62.100 0.033 0.000 1.074 93 T CB -1.372 67.516 68.868 0.032 0.000 0.806 93 T HN 0.383 nan 8.240 nan 0.000 0.475 94 S N 2.185 117.900 115.700 0.025 0.000 2.441 94 S HA -0.276 4.194 4.470 0.000 0.000 0.249 94 S C 1.381 175.994 174.600 0.021 0.000 1.097 94 S CA 2.063 60.275 58.200 0.020 0.000 1.080 94 S CB -0.741 62.470 63.200 0.018 0.000 0.914 94 S HN 0.773 nan 8.310 nan 0.000 0.464 95 N N 0.460 119.175 118.700 0.025 0.000 2.351 95 N HA 0.217 4.957 4.740 0.000 0.000 0.254 95 N C -1.238 174.288 175.510 0.027 0.000 1.241 95 N CA -0.028 53.037 53.050 0.025 0.000 0.883 95 N CB 1.297 39.800 38.487 0.026 0.000 1.202 95 N HN 0.161 nan 8.380 nan 0.000 0.512 96 V N 2.373 122.303 119.914 0.026 0.000 2.405 96 V HA 0.170 4.290 4.120 0.000 0.000 0.264 96 V C 0.362 176.471 176.094 0.025 0.000 1.048 96 V CA -0.291 62.024 62.300 0.025 0.000 0.966 96 V CB -0.177 31.662 31.823 0.027 0.000 1.015 96 V HN 0.138 nan 8.190 nan 0.000 0.477 97 R N 4.167 124.680 120.500 0.023 0.000 2.338 97 R HA 0.708 5.048 4.340 0.000 0.000 0.317 97 R C -0.879 175.435 176.300 0.022 0.000 0.968 97 R CA -0.629 55.485 56.100 0.022 0.000 0.849 97 R CB 1.324 31.635 30.300 0.020 0.000 1.128 97 R HN 0.399 nan 8.270 nan 0.000 0.448 98 V N 2.216 122.146 119.914 0.027 0.000 2.863 98 V HA 0.385 4.505 4.120 0.000 0.000 0.307 98 V C 0.330 176.440 176.094 0.026 0.000 1.061 98 V CA -0.125 62.191 62.300 0.027 0.000 1.024 98 V CB 1.695 33.538 31.823 0.034 0.000 1.049 98 V HN 1.001 nan 8.190 nan 0.000 0.471 99 T N -0.797 113.771 114.554 0.024 0.000 3.498 99 T HA 0.079 4.429 4.350 0.000 0.000 0.159 99 T C -0.152 174.562 174.700 0.023 0.000 0.832 99 T CA -0.292 61.821 62.100 0.021 0.000 0.896 99 T CB 0.067 68.943 68.868 0.014 0.000 1.098 99 T HN 0.653 nan 8.240 nan 0.000 0.281 100 D N 2.945 123.356 120.400 0.017 0.000 2.376 100 D HA 0.073 4.713 4.640 0.000 0.000 0.278 100 D C -0.316 175.997 176.300 0.021 0.000 1.384 100 D CA 0.261 54.271 54.000 0.017 0.000 1.033 100 D CB 0.114 40.921 40.800 0.011 0.000 1.102 100 D HN 0.283 nan 8.370 nan 0.000 0.530 101 L N 3.993 125.234 121.223 0.030 0.000 2.536 101 L HA -0.020 4.320 4.340 0.000 0.000 0.282 101 L C -0.179 176.708 176.870 0.027 0.000 1.174 101 L CA -0.590 54.273 54.840 0.038 0.000 0.989 101 L CB -0.080 42.016 42.059 0.061 0.000 1.311 101 L HN 0.158 nan 8.230 nan 0.000 0.455 102 D N 5.187 125.597 120.400 0.018 0.000 2.660 102 D HA -0.078 4.562 4.640 0.000 0.000 0.253 102 D C 0.593 176.899 176.300 0.010 0.000 1.256 102 D CA 0.902 54.908 54.000 0.010 0.000 0.914 102 D CB 0.422 41.225 40.800 0.004 0.000 1.137 102 D HN 0.467 nan 8.370 nan 0.000 0.542 103 L N 1.696 122.925 121.223 0.011 0.000 3.679 103 L HA 0.064 4.404 4.340 0.000 0.000 0.342 103 L C 1.547 178.421 176.870 0.007 0.000 1.170 103 L CA -0.165 54.681 54.840 0.010 0.000 1.221 103 L CB 0.203 42.273 42.059 0.019 0.000 1.654 103 L HN 0.063 nan 8.230 nan 0.000 0.628 104 E N 1.237 121.440 120.200 0.006 0.000 2.284 104 E HA -0.182 4.168 4.350 0.000 0.000 0.200 104 E C -0.282 176.319 176.600 0.002 0.000 1.008 104 E CA 1.068 57.471 56.400 0.005 0.000 0.829 104 E CB -0.347 29.355 29.700 0.003 0.000 0.744 104 E HN 0.436 nan 8.360 nan 0.000 0.491 105 D N 0.846 121.246 120.400 0.000 0.000 2.359 105 D HA 0.033 4.673 4.640 0.000 0.000 0.250 105 D C 0.475 176.773 176.300 -0.003 0.000 1.264 105 D CA 0.033 54.031 54.000 -0.003 0.000 0.911 105 D CB 0.698 41.495 40.800 -0.006 0.000 1.056 105 D HN 0.086 nan 8.370 nan 0.000 0.499 106 E N 1.996 122.195 120.200 -0.002 0.000 2.136 106 E HA -0.342 4.008 4.350 0.000 0.000 0.208 106 E C 1.290 177.888 176.600 -0.005 0.000 1.035 106 E CA 1.484 57.883 56.400 -0.002 0.000 0.838 106 E CB 0.039 29.737 29.700 -0.002 0.000 0.748 106 E HN 0.443 nan 8.360 nan 0.000 0.459 107 K N 0.294 120.690 120.400 -0.007 0.000 2.097 107 K HA -0.094 4.226 4.320 0.000 0.000 0.205 107 K C 2.236 178.827 176.600 -0.015 0.000 1.050 107 K CA 0.864 57.145 56.287 -0.011 0.000 0.938 107 K CB -0.112 32.380 32.500 -0.012 0.000 0.718 107 K HN 0.044 nan 8.250 nan 0.000 0.442 108 R N 1.105 121.598 120.500 -0.012 0.000 2.080 108 R HA -0.201 4.139 4.340 0.000 0.000 0.236 108 R C 2.427 178.720 176.300 -0.012 0.000 1.137 108 R CA 1.850 57.942 56.100 -0.013 0.000 0.943 108 R CB -0.263 30.033 30.300 -0.007 0.000 0.846 108 R HN 0.358 nan 8.270 nan 0.000 0.431 109 E N 0.696 120.893 120.200 -0.005 0.000 2.021 109 E HA -0.267 4.083 4.350 0.000 0.000 0.200 109 E C 1.998 178.589 176.600 -0.015 0.000 1.015 109 E CA 1.521 57.921 56.400 -0.000 0.000 0.824 109 E CB -0.187 29.517 29.700 0.006 0.000 0.762 109 E HN 0.329 nan 8.360 nan 0.000 0.454 110 A N 1.574 124.385 122.820 -0.015 0.000 1.909 110 A HA -0.339 3.981 4.320 0.000 0.000 0.221 110 A C 2.317 179.878 177.584 -0.040 0.000 1.223 110 A CA 2.403 54.427 52.037 -0.022 0.000 0.658 110 A CB -0.951 18.039 19.000 -0.016 0.000 0.831 110 A HN 0.398 nan 8.150 nan 0.000 0.462 111 R N -0.380 120.095 120.500 -0.041 0.000 2.062 111 R HA -0.010 4.330 4.340 0.000 0.000 0.231 111 R C 1.815 178.055 176.300 -0.100 0.000 1.136 111 R CA 1.800 57.866 56.100 -0.056 0.000 0.948 111 R CB -0.238 30.038 30.300 -0.040 0.000 0.845 111 R HN 0.710 nan 8.270 nan 0.000 0.430 112 L N -2.427 118.735 121.223 -0.101 0.000 3.184 112 L HA 0.528 4.868 4.340 0.000 0.000 0.283 112 L C -0.427 176.322 176.870 -0.201 0.000 1.218 112 L CA -0.437 54.293 54.840 -0.184 0.000 1.028 112 L CB 0.779 42.776 42.059 -0.103 0.000 1.400 112 L HN 0.092 nan 8.230 nan 0.000 0.591 113 E N 0.000 120.149 120.200 -0.084 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.434 56.400 0.057 0.000 0.976 113 E CB 0.000 29.805 29.700 0.175 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440