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 3nbs_1_D DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 D N 2.836 123.236 120.400 0.001 0.000 2.402 2 D HA 0.225 4.866 4.640 0.002 0.000 0.235 2 D C 1.733 178.032 176.300 -0.001 0.000 1.226 2 D CA -0.288 53.712 54.000 -0.001 0.000 0.918 2 D CB 1.476 42.279 40.800 0.004 0.000 1.043 2 D HN 0.036 nan 8.370 nan 0.000 0.506 3 V N 4.255 124.163 119.914 -0.011 0.000 2.231 3 V HA -0.283 3.838 4.120 0.002 0.000 0.248 3 V C 2.416 178.508 176.094 -0.003 0.000 1.054 3 V CA 2.310 64.601 62.300 -0.016 0.000 1.015 3 V CB -0.566 31.240 31.823 -0.029 0.000 0.638 3 V HN 0.673 nan 8.190 nan 0.000 0.444 4 E N 0.165 120.365 120.200 -0.001 0.000 2.065 4 E HA -0.324 4.028 4.350 0.002 0.000 0.201 4 E C 2.253 178.864 176.600 0.018 0.000 1.016 4 E CA 2.076 58.480 56.400 0.007 0.000 0.818 4 E CB -0.155 29.548 29.700 0.005 0.000 0.749 4 E HN 0.606 nan 8.360 nan 0.000 0.453 5 K N -0.459 119.951 120.400 0.017 0.000 2.057 5 K HA -0.093 4.228 4.320 0.002 0.000 0.207 5 K C 2.224 178.846 176.600 0.037 0.000 1.049 5 K CA 1.020 57.321 56.287 0.024 0.000 0.931 5 K CB -0.317 32.194 32.500 0.019 0.000 0.714 5 K HN 0.286 nan 8.250 nan 0.000 0.440 6 G N 1.947 110.768 108.800 0.035 0.000 2.418 6 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 6 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 6 G C 1.423 176.375 174.900 0.086 0.000 1.158 6 G CA 0.811 45.943 45.100 0.054 0.000 0.771 6 G HN 0.228 nan 8.290 nan 0.000 0.545 7 K N 0.600 121.036 120.400 0.061 0.000 2.044 7 K HA -0.176 4.145 4.320 0.002 0.000 0.210 7 K C 2.448 179.127 176.600 0.131 0.000 1.049 7 K CA 1.807 58.145 56.287 0.084 0.000 0.927 7 K CB -0.244 32.281 32.500 0.042 0.000 0.713 7 K HN 0.323 nan 8.250 nan 0.000 0.443 8 K N 0.794 121.245 120.400 0.085 0.000 2.032 8 K HA -0.155 4.166 4.320 0.002 0.000 0.209 8 K C 2.117 178.763 176.600 0.077 0.000 1.048 8 K CA 1.758 58.088 56.287 0.072 0.000 0.927 8 K CB -0.176 32.350 32.500 0.044 0.000 0.712 8 K HN 0.181 nan 8.250 nan 0.000 0.441 9 I N 0.475 121.093 120.570 0.081 0.000 2.208 9 I HA -0.276 3.895 4.170 0.002 0.000 0.245 9 I C 2.327 178.489 176.117 0.076 0.000 1.097 9 I CA 1.266 62.606 61.300 0.066 0.000 1.363 9 I CB -0.369 37.671 38.000 0.068 0.000 1.051 9 I HN 0.190 nan 8.210 nan 0.000 0.413 10 F N 1.403 121.360 119.950 0.011 0.000 2.102 10 F HA -0.205 4.322 4.527 0.000 0.000 0.298 10 F C 2.391 178.206 175.800 0.025 0.000 1.105 10 F CA 1.657 59.668 58.000 0.017 0.000 1.239 10 F CB -0.376 38.632 39.000 0.014 0.000 0.991 10 F HN -0.245 nan 8.300 nan 0.000 0.474 11 V N 1.532 121.519 119.914 0.121 0.000 2.287 11 V HA -0.355 3.767 4.120 0.002 0.000 0.248 11 V C 2.414 178.471 176.094 -0.063 0.000 1.053 11 V CA 2.387 64.709 62.300 0.038 0.000 1.027 11 V CB -1.161 30.721 31.823 0.098 0.000 0.646 11 V HN 0.601 nan 8.190 nan 0.000 0.447 12 Q N -0.726 119.050 119.800 -0.039 0.000 2.311 12 Q HA -0.079 4.263 4.340 0.002 0.000 0.203 12 Q C 1.575 177.529 176.000 -0.078 0.000 0.954 12 Q CA 0.845 56.621 55.803 -0.045 0.000 0.885 12 Q CB -0.043 28.686 28.738 -0.015 0.000 0.963 12 Q HN 0.403 nan 8.270 nan 0.000 0.471 13 K N -0.627 119.702 120.400 -0.119 0.000 2.402 13 K HA 0.247 4.568 4.320 0.002 0.000 0.203 13 K C 1.008 177.489 176.600 -0.197 0.000 1.077 13 K CA 0.241 56.455 56.287 -0.121 0.000 1.051 13 K CB 1.031 33.489 32.500 -0.070 0.000 0.907 13 K HN 0.223 nan 8.250 nan 0.000 0.554 14 C N -0.671 118.378 119.300 -0.418 0.000 3.054 14 C HA 0.325 4.787 4.460 0.002 0.000 0.527 14 C C 2.470 177.096 174.990 -0.607 0.000 1.347 14 C CA 0.193 58.878 59.018 -0.555 0.000 2.453 14 C CB -0.122 27.073 27.740 -0.908 0.000 3.406 14 C HN 0.368 nan 8.230 nan 0.000 0.562 15 A N 2.457 124.800 122.820 -0.795 0.000 1.971 15 A HA -0.296 4.025 4.320 0.002 0.000 0.222 15 A C 2.198 179.704 177.584 -0.129 0.000 1.182 15 A CA 2.439 54.290 52.037 -0.310 0.000 0.649 15 A CB -0.734 18.207 19.000 -0.099 0.000 0.818 15 A HN 0.802 nan 8.150 nan 0.000 0.458 16 Q N -0.901 118.814 119.800 -0.141 0.000 2.217 16 Q HA -0.225 4.117 4.340 0.002 0.000 0.209 16 Q C 1.887 177.829 176.000 -0.097 0.000 0.988 16 Q CA 2.027 57.777 55.803 -0.089 0.000 0.878 16 Q CB -0.854 27.836 28.738 -0.080 0.000 0.909 16 Q HN 0.710 nan 8.270 nan 0.000 0.424 17 C N -0.882 118.322 119.300 -0.160 0.000 3.545 17 C HA 0.321 4.782 4.460 0.002 0.000 0.368 17 C C 0.542 175.312 174.990 -0.368 0.000 1.400 17 C CA -0.526 58.331 59.018 -0.269 0.000 1.848 17 C CB 0.009 27.516 27.740 -0.389 0.000 2.576 17 C HN 0.438 nan 8.230 nan 0.000 0.683 18 H N 0.933 119.992 119.070 -0.019 0.000 2.637 18 H HA 0.483 5.040 4.556 0.002 0.000 0.363 18 H C -0.398 175.057 175.328 0.212 0.000 1.131 18 H CA 0.293 56.390 56.048 0.081 0.000 1.183 18 H CB 1.947 31.794 29.762 0.142 0.000 1.637 18 H HN 0.252 nan 8.280 nan 0.000 0.531 19 T N -1.413 113.336 114.554 0.326 0.000 2.885 19 T HA 0.405 4.756 4.350 0.002 0.000 0.285 19 T C 1.047 175.869 174.700 0.203 0.000 1.019 19 T CA -0.685 61.569 62.100 0.257 0.000 1.010 19 T CB 1.494 70.441 68.868 0.132 0.000 1.022 19 T HN 0.357 nan 8.240 nan 0.000 0.466 20 V N -2.253 117.721 119.914 0.100 0.000 3.635 20 V HA 0.366 4.487 4.120 0.002 0.000 0.266 20 V C 0.265 176.416 176.094 0.096 0.000 1.316 20 V CA -0.314 61.987 62.300 0.003 0.000 1.060 20 V CB -0.771 30.903 31.823 -0.249 0.000 0.820 20 V HN 0.732 nan 8.190 nan 0.000 0.447 21 E N 2.264 122.508 120.200 0.073 0.000 2.413 21 E HA 0.225 4.577 4.350 0.002 0.000 0.263 21 E C 0.097 176.676 176.600 -0.034 0.000 1.015 21 E CA 0.173 56.609 56.400 0.060 0.000 0.916 21 E CB 0.463 30.167 29.700 0.006 0.000 0.947 21 E HN 0.513 nan 8.360 nan 0.000 0.440 22 K N 1.033 121.241 120.400 -0.320 0.000 2.448 22 K HA 0.157 4.479 4.320 0.002 0.000 0.278 22 K C 0.905 177.341 176.600 -0.273 0.000 1.009 22 K CA 0.909 56.781 56.287 -0.691 0.000 0.995 22 K CB 0.032 31.924 32.500 -1.013 0.000 0.917 22 K HN 0.639 nan 8.250 nan 0.000 0.481 23 G N 2.423 111.106 108.800 -0.196 0.000 2.205 23 G HA2 -0.265 3.696 3.960 0.002 0.000 0.261 23 G HA3 -0.265 3.696 3.960 0.002 0.000 0.261 23 G C 0.454 175.295 174.900 -0.100 0.000 0.980 23 G CA 0.046 45.071 45.100 -0.124 0.000 0.632 23 G HN 1.001 nan 8.290 nan 0.000 0.533 24 G N 0.134 108.882 108.800 -0.086 0.000 2.484 24 G HA2 0.422 4.383 3.960 0.002 0.000 0.235 24 G HA3 0.422 4.383 3.960 0.002 0.000 0.235 24 G C 0.289 175.134 174.900 -0.091 0.000 1.282 24 G CA 0.482 45.551 45.100 -0.052 0.000 0.857 24 G HN 0.554 nan 8.290 nan 0.000 0.571 25 K N 0.273 120.637 120.400 -0.059 0.000 2.168 25 K HA 0.198 4.519 4.320 0.002 0.000 0.258 25 K C 0.241 176.815 176.600 -0.043 0.000 1.010 25 K CA -0.353 55.890 56.287 -0.073 0.000 0.929 25 K CB 0.384 32.880 32.500 -0.008 0.000 0.998 25 K HN 0.516 nan 8.250 nan 0.000 0.479 26 H N 1.864 120.958 119.070 0.039 0.000 2.511 26 H HA 0.250 4.807 4.556 0.002 0.000 0.346 26 H C 0.019 175.369 175.328 0.038 0.000 1.128 26 H CA 0.203 56.272 56.048 0.035 0.000 1.342 26 H CB 1.234 31.062 29.762 0.110 0.000 1.470 26 H HN 0.486 nan 8.280 nan 0.000 0.546 27 K N 0.328 120.816 120.400 0.145 0.000 1.908 27 K HA 0.215 4.536 4.320 0.002 0.000 0.286 27 K C 1.512 178.151 176.600 0.065 0.000 0.951 27 K CA -0.483 55.847 56.287 0.072 0.000 0.966 27 K CB 0.176 32.684 32.500 0.014 0.000 3.230 27 K HN 0.266 nan 8.250 nan 0.000 1.118 28 T N 0.729 115.280 114.554 -0.006 0.000 2.788 28 T HA -0.051 4.300 4.350 0.002 0.000 0.268 28 T C 0.894 175.604 174.700 0.016 0.000 1.044 28 T CA 1.394 63.498 62.100 0.005 0.000 1.139 28 T CB -0.253 68.587 68.868 -0.047 0.000 0.867 28 T HN 0.555 nan 8.240 nan 0.000 0.454 29 G N 1.728 110.399 108.800 -0.215 0.000 2.552 29 G HA2 0.585 4.546 3.960 0.002 0.000 0.324 29 G HA3 0.585 4.546 3.960 0.002 0.000 0.324 29 G C -2.932 171.681 174.900 -0.479 0.000 1.217 29 G CA -1.583 43.255 45.100 -0.435 0.000 0.989 29 G HN 0.017 nan 8.290 nan 0.000 0.490 30 P HA 0.102 nan 4.420 nan 0.000 0.286 30 P C -0.368 176.984 177.300 0.086 0.000 1.261 30 P CA -0.712 62.002 63.100 -0.643 0.000 0.821 30 P CB 1.376 32.344 31.700 -1.220 0.000 1.013 31 N N 2.344 121.230 118.700 0.310 0.000 2.353 31 N HA -0.035 4.706 4.740 0.002 0.000 0.248 31 N C 0.406 175.988 175.510 0.120 0.000 1.240 31 N CA 0.333 53.471 53.050 0.147 0.000 0.862 31 N CB 0.329 38.812 38.487 -0.007 0.000 1.086 31 N HN 0.375 nan 8.380 nan 0.000 0.453 32 L N 2.061 123.336 121.223 0.086 0.000 2.693 32 L HA 0.123 4.464 4.340 0.002 0.000 0.235 32 L C 1.104 177.991 176.870 0.028 0.000 1.127 32 L CA -0.373 54.472 54.840 0.008 0.000 0.914 32 L CB -0.409 41.597 42.059 -0.088 0.000 1.193 32 L HN 0.577 nan 8.230 nan 0.000 0.502 33 H N 1.467 120.537 119.070 0.000 0.000 3.034 33 H HA 0.045 4.602 4.556 0.002 0.000 0.324 33 H C 1.135 176.485 175.328 0.036 0.000 1.015 33 H CA 1.659 57.709 56.048 0.004 0.000 1.429 33 H CB 1.057 30.815 29.762 -0.007 0.000 1.429 33 H HN 0.364 nan 8.280 nan 0.000 0.585 34 G N 4.406 113.053 108.800 -0.255 0.000 2.179 34 G HA2 -0.338 3.623 3.960 0.002 0.000 0.260 34 G HA3 -0.338 3.623 3.960 0.002 0.000 0.260 34 G C 1.238 176.176 174.900 0.065 0.000 0.977 34 G CA 0.472 45.552 45.100 -0.033 0.000 0.641 34 G HN 0.614 nan 8.290 nan 0.000 0.533 35 L N 0.161 121.416 121.223 0.054 0.000 2.030 35 L HA 0.052 4.394 4.340 0.002 0.000 0.222 35 L C 1.490 178.400 176.870 0.067 0.000 1.082 35 L CA 1.845 56.699 54.840 0.024 0.000 0.785 35 L CB -0.704 41.282 42.059 -0.122 0.000 0.895 35 L HN 0.241 nan 8.230 nan 0.000 0.439 36 F N 0.602 120.545 119.950 -0.012 0.000 2.557 36 F HA 0.394 4.923 4.527 0.002 0.000 0.384 36 F C 1.586 177.414 175.800 0.047 0.000 1.057 36 F CA 0.668 58.689 58.000 0.035 0.000 1.169 36 F CB -0.187 38.807 39.000 -0.009 0.000 1.070 36 F HN 0.281 nan 8.300 nan 0.000 0.554 37 G N 2.518 111.416 108.800 0.162 0.000 2.179 37 G HA2 -0.252 3.709 3.960 0.002 0.000 0.220 37 G HA3 -0.252 3.709 3.960 0.002 0.000 0.220 37 G C 0.242 175.192 174.900 0.083 0.000 0.990 37 G CA -0.615 44.551 45.100 0.111 0.000 0.646 37 G HN 0.595 nan 8.290 nan 0.000 0.517 38 R N 0.593 121.160 120.500 0.112 0.000 2.532 38 R HA 0.588 4.930 4.340 0.002 0.000 0.295 38 R C 0.398 176.739 176.300 0.069 0.000 0.968 38 R CA -0.791 55.368 56.100 0.099 0.000 0.916 38 R CB 0.739 31.118 30.300 0.132 0.000 1.124 38 R HN -0.026 nan 8.270 nan 0.000 0.463 39 K N 1.004 121.391 120.400 -0.023 0.000 2.230 39 K HA 0.053 4.374 4.320 0.002 0.000 0.253 39 K C -0.058 176.456 176.600 -0.144 0.000 1.008 39 K CA 0.111 56.307 56.287 -0.152 0.000 0.910 39 K CB 0.506 32.927 32.500 -0.132 0.000 0.994 39 K HN 0.778 nan 8.250 nan 0.000 0.495 40 T N -2.246 112.106 114.554 -0.337 0.000 2.926 40 T HA 0.260 4.611 4.350 0.002 0.000 0.307 40 T C 1.064 175.595 174.700 -0.281 0.000 1.059 40 T CA 0.099 62.078 62.100 -0.201 0.000 1.122 40 T CB 0.531 69.201 68.868 -0.329 0.000 0.972 40 T HN 0.744 nan 8.240 nan 0.000 0.545 41 G N 2.185 110.659 108.800 -0.544 0.000 2.249 41 G HA2 -0.225 3.736 3.960 0.002 0.000 0.273 41 G HA3 -0.225 3.736 3.960 0.002 0.000 0.273 41 G C 0.568 175.142 174.900 -0.544 0.000 1.036 41 G CA 0.247 44.494 45.100 -1.422 0.000 0.824 41 G HN 0.737 nan 8.290 nan 0.000 0.504 42 Q N -0.955 118.773 119.800 -0.119 0.000 2.220 42 Q HA 0.465 4.806 4.340 0.002 0.000 0.205 42 Q C 1.278 177.414 176.000 0.227 0.000 0.865 42 Q CA 0.607 56.453 55.803 0.072 0.000 0.960 42 Q CB 0.685 29.452 28.738 0.048 0.000 1.097 42 Q HN 0.972 nan 8.270 nan 0.000 0.493 43 A N 2.983 126.052 122.820 0.415 0.000 2.438 43 A HA 0.385 4.706 4.320 0.002 0.000 0.280 43 A C -2.133 175.688 177.584 0.394 0.000 1.160 43 A CA -1.015 51.270 52.037 0.412 0.000 0.821 43 A CB -0.180 19.083 19.000 0.439 0.000 1.101 43 A HN -0.033 nan 8.150 nan 0.000 0.515 44 P HA 0.244 nan 4.420 nan 0.000 0.265 44 P C 1.070 178.568 177.300 0.330 0.000 1.193 44 P CA 1.717 64.970 63.100 0.254 0.000 0.765 44 P CB 0.660 32.470 31.700 0.183 0.000 0.823 45 G N 1.402 110.339 108.800 0.228 0.000 2.143 45 G HA2 -0.258 3.703 3.960 0.002 0.000 0.249 45 G HA3 -0.258 3.703 3.960 0.002 0.000 0.249 45 G C -0.289 174.666 174.900 0.093 0.000 0.981 45 G CA -0.364 44.860 45.100 0.207 0.000 0.665 45 G HN 0.524 nan 8.290 nan 0.000 0.528 46 F N 1.462 121.280 119.950 -0.220 0.000 2.520 46 F HA 0.681 5.210 4.527 0.003 0.000 0.322 46 F C 0.164 175.748 175.800 -0.358 0.000 1.103 46 F CA -0.674 57.017 58.000 -0.515 0.000 0.926 46 F CB 2.042 40.483 39.000 -0.933 0.000 1.154 46 F HN -0.051 nan 8.300 nan 0.000 0.453 47 T N 6.117 119.939 114.554 -1.220 0.000 2.811 47 T HA 0.297 4.649 4.350 0.002 0.000 0.309 47 T C -0.752 173.398 174.700 -0.917 0.000 1.005 47 T CA 0.075 61.710 62.100 -0.774 0.000 0.955 47 T CB -0.479 68.091 68.868 -0.497 0.000 0.970 47 T HN 0.344 nan 8.240 nan 0.000 0.496 48 Y N 1.735 121.851 120.300 -0.307 0.000 2.374 48 Y HA 0.407 4.958 4.550 0.002 0.000 0.322 48 Y C 1.730 177.595 175.900 -0.058 0.000 1.275 48 Y CA -0.943 57.122 58.100 -0.059 0.000 1.307 48 Y CB 0.601 39.133 38.460 0.120 0.000 1.282 48 Y HN 0.542 nan 8.280 nan 0.000 0.509 49 T N -2.571 112.096 114.554 0.189 0.000 2.828 49 T HA 0.052 4.403 4.350 0.002 0.000 0.290 49 T C 0.680 175.434 174.700 0.090 0.000 1.019 49 T CA -0.636 61.518 62.100 0.090 0.000 1.031 49 T CB 0.689 69.609 68.868 0.086 0.000 1.001 49 T HN 0.585 nan 8.240 nan 0.000 0.531 50 D N 0.813 121.237 120.400 0.040 0.000 2.144 50 D HA -0.103 4.538 4.640 0.002 0.000 0.199 50 D C 2.356 178.661 176.300 0.009 0.000 0.984 50 D CA 1.549 55.560 54.000 0.019 0.000 0.834 50 D CB -0.570 40.231 40.800 0.002 0.000 0.955 50 D HN 0.745 nan 8.370 nan 0.000 0.465 51 A N 1.261 124.093 122.820 0.019 0.000 1.873 51 A HA -0.275 4.046 4.320 0.002 0.000 0.218 51 A C 2.021 179.603 177.584 -0.003 0.000 1.193 51 A CA 2.077 54.117 52.037 0.006 0.000 0.629 51 A CB -1.060 17.957 19.000 0.028 0.000 0.826 51 A HN 0.319 nan 8.150 nan 0.000 0.447 52 N N -1.145 117.587 118.700 0.053 0.000 2.216 52 N HA -0.122 4.619 4.740 0.002 0.000 0.183 52 N C 1.784 177.228 175.510 -0.109 0.000 1.017 52 N CA 1.107 54.177 53.050 0.034 0.000 0.861 52 N CB -0.126 38.490 38.487 0.216 0.000 0.986 52 N HN 0.474 nan 8.380 nan 0.000 0.428 53 K N 0.086 120.444 120.400 -0.071 0.000 2.147 53 K HA -0.058 4.264 4.320 0.002 0.000 0.205 53 K C 0.645 177.171 176.600 -0.123 0.000 1.049 53 K CA 1.295 57.505 56.287 -0.128 0.000 0.936 53 K CB -0.020 32.471 32.500 -0.015 0.000 0.722 53 K HN 0.357 nan 8.250 nan 0.000 0.446 54 N N -0.011 118.632 118.700 -0.095 0.000 2.230 54 N HA -0.025 4.716 4.740 0.002 0.000 0.202 54 N C 0.998 176.426 175.510 -0.136 0.000 1.119 54 N CA -0.152 52.838 53.050 -0.101 0.000 0.851 54 N CB 0.469 38.914 38.487 -0.069 0.000 0.990 54 N HN -0.052 nan 8.380 nan 0.000 0.497 55 K N 1.652 121.948 120.400 -0.174 0.000 2.113 55 K HA -0.087 4.234 4.320 0.002 0.000 0.208 55 K C 1.131 177.580 176.600 -0.252 0.000 1.047 55 K CA 1.497 57.640 56.287 -0.239 0.000 0.928 55 K CB -0.691 31.619 32.500 -0.317 0.000 0.716 55 K HN 0.156 nan 8.250 nan 0.000 0.446 56 G N 0.391 109.047 108.800 -0.240 0.000 2.273 56 G HA2 -0.250 3.712 3.960 0.002 0.000 0.280 56 G HA3 -0.250 3.712 3.960 0.002 0.000 0.280 56 G C -0.036 174.719 174.900 -0.242 0.000 1.047 56 G CA 0.597 45.571 45.100 -0.211 0.000 0.869 56 G HN 0.563 nan 8.290 nan 0.000 0.502 57 I N -3.717 116.642 120.570 -0.352 0.000 2.957 57 I HA 0.888 5.059 4.170 0.002 0.000 0.310 57 I C 0.070 175.922 176.117 -0.443 0.000 1.063 57 I CA -1.501 59.587 61.300 -0.354 0.000 1.033 57 I CB 1.793 39.576 38.000 -0.360 0.000 1.230 57 I HN -0.067 nan 8.210 nan 0.000 0.447 58 T N 2.882 117.246 114.554 -0.317 0.000 2.743 58 T HA 0.330 4.681 4.350 0.002 0.000 0.292 58 T C -0.899 173.665 174.700 -0.227 0.000 0.972 58 T CA 0.110 62.056 62.100 -0.257 0.000 0.967 58 T CB 0.033 68.836 68.868 -0.108 0.000 0.926 58 T HN 0.469 nan 8.240 nan 0.000 0.459 59 W N 5.158 126.381 121.300 -0.128 0.000 2.397 59 W HA 0.287 4.949 4.660 0.004 0.000 0.327 59 W C 1.031 177.385 176.519 -0.274 0.000 1.421 59 W CA -0.442 56.766 57.345 -0.229 0.000 1.288 59 W CB 0.400 29.681 29.460 -0.297 0.000 1.312 59 W HN 0.550 nan 8.180 nan 0.000 0.559 60 K N 0.604 121.013 120.400 0.014 0.000 2.614 60 K HA 0.300 4.621 4.320 0.002 0.000 0.293 60 K C 0.079 176.671 176.600 -0.015 0.000 1.045 60 K CA -0.898 55.375 56.287 -0.024 0.000 0.880 60 K CB 1.111 33.653 32.500 0.069 0.000 1.552 60 K HN 0.197 nan 8.250 nan 0.000 0.404 61 E N 1.297 121.576 120.200 0.132 0.000 2.065 61 E HA -0.248 4.103 4.350 0.002 0.000 0.201 61 E C 1.345 177.984 176.600 0.066 0.000 1.016 61 E CA 2.574 59.058 56.400 0.139 0.000 0.818 61 E CB -0.189 29.614 29.700 0.172 0.000 0.749 61 E HN 0.596 nan 8.360 nan 0.000 0.453 62 E N -0.266 119.966 120.200 0.053 0.000 2.049 62 E HA -0.215 4.136 4.350 0.002 0.000 0.198 62 E C 2.262 178.856 176.600 -0.008 0.000 1.007 62 E CA 2.083 58.496 56.400 0.022 0.000 0.809 62 E CB -0.669 29.043 29.700 0.020 0.000 0.749 62 E HN 0.498 nan 8.360 nan 0.000 0.450 63 T N -0.923 113.635 114.554 0.006 0.000 2.951 63 T HA -0.036 4.315 4.350 0.002 0.000 0.268 63 T C 1.921 176.654 174.700 0.054 0.000 1.073 63 T CA 0.707 62.784 62.100 -0.038 0.000 1.134 63 T CB -0.281 68.587 68.868 0.001 0.000 0.884 63 T HN 0.030 nan 8.240 nan 0.000 0.479 64 L N -0.392 120.917 121.223 0.144 0.000 2.109 64 L HA 0.072 4.414 4.340 0.002 0.000 0.207 64 L C 3.009 179.916 176.870 0.061 0.000 1.086 64 L CA 0.763 55.677 54.840 0.122 0.000 0.760 64 L CB -0.532 41.500 42.059 -0.045 0.000 0.910 64 L HN 0.186 nan 8.230 nan 0.000 0.437 65 M N -0.473 119.136 119.600 0.015 0.000 2.117 65 M HA -0.237 4.244 4.480 0.002 0.000 0.262 65 M C 2.169 178.443 176.300 -0.044 0.000 1.065 65 M CA 1.693 56.990 55.300 -0.005 0.000 1.114 65 M CB -0.810 31.790 32.600 -0.000 0.000 1.361 65 M HN 0.311 nan 8.290 nan 0.000 0.408 66 E N -0.948 119.183 120.200 -0.115 0.000 2.076 66 E HA -0.203 4.148 4.350 0.002 0.000 0.190 66 E C 2.018 178.500 176.600 -0.196 0.000 0.979 66 E CA 0.715 57.005 56.400 -0.183 0.000 0.807 66 E CB -0.097 29.420 29.700 -0.305 0.000 0.761 66 E HN 0.436 nan 8.360 nan 0.000 0.454 67 Y N 1.316 121.373 120.300 -0.406 0.000 2.114 67 Y HA -0.174 4.377 4.550 0.002 0.000 0.284 67 Y C 1.883 177.791 175.900 0.013 0.000 1.143 67 Y CA 1.604 59.632 58.100 -0.120 0.000 1.135 67 Y CB -0.345 38.221 38.460 0.177 0.000 0.980 67 Y HN 0.008 nan 8.280 nan 0.000 0.499 68 L N 0.406 121.562 121.223 -0.111 0.000 2.261 68 L HA -0.207 4.134 4.340 0.002 0.000 0.216 68 L C 2.494 179.266 176.870 -0.164 0.000 1.114 68 L CA 1.735 56.456 54.840 -0.199 0.000 0.777 68 L CB -0.523 41.509 42.059 -0.045 0.000 0.910 68 L HN 0.389 nan 8.230 nan 0.000 0.440 69 E N 0.071 120.206 120.200 -0.109 0.000 2.152 69 E HA -0.152 4.199 4.350 0.002 0.000 0.192 69 E C 0.447 177.001 176.600 -0.076 0.000 0.983 69 E CA 0.497 56.855 56.400 -0.070 0.000 0.818 69 E CB 0.433 30.110 29.700 -0.039 0.000 0.758 69 E HN 0.245 nan 8.360 nan 0.000 0.467 70 N N -0.961 117.679 118.700 -0.101 0.000 3.112 70 N HA 0.087 4.828 4.740 0.002 0.000 0.231 70 N C -2.592 172.870 175.510 -0.079 0.000 1.385 70 N CA -0.977 52.031 53.050 -0.070 0.000 0.790 70 N CB 1.280 39.763 38.487 -0.006 0.000 1.563 70 N HN -0.202 nan 8.380 nan 0.000 0.613 71 P HA -0.123 nan 4.420 nan 0.000 0.214 71 P C 1.222 178.590 177.300 0.114 0.000 1.163 71 P CA 1.364 64.336 63.100 -0.213 0.000 0.889 71 P CB 0.537 32.063 31.700 -0.290 0.000 0.790 72 K N 0.223 120.664 120.400 0.068 0.000 2.103 72 K HA -0.177 4.144 4.320 0.002 0.000 0.207 72 K C 2.059 178.718 176.600 0.097 0.000 1.048 72 K CA 1.589 57.927 56.287 0.085 0.000 0.930 72 K CB -0.559 31.970 32.500 0.048 0.000 0.716 72 K HN -0.053 nan 8.250 nan 0.000 0.444 73 K N -1.138 119.322 120.400 0.100 0.000 2.001 73 K HA -0.191 4.131 4.320 0.002 0.000 0.208 73 K C 2.110 178.814 176.600 0.173 0.000 1.048 73 K CA 1.503 57.856 56.287 0.110 0.000 0.932 73 K CB -0.365 32.193 32.500 0.097 0.000 0.715 73 K HN 0.152 nan 8.250 nan 0.000 0.437 74 Y N 0.787 121.149 120.300 0.103 0.000 2.293 74 Y HA 0.036 4.587 4.550 0.003 0.000 0.291 74 Y C 0.459 176.448 175.900 0.149 0.000 1.137 74 Y CA 1.055 59.245 58.100 0.150 0.000 1.202 74 Y CB 0.386 39.012 38.460 0.277 0.000 0.990 74 Y HN -0.009 nan 8.280 nan 0.000 0.537 75 I N 1.716 122.376 120.570 0.150 0.000 2.782 75 I HA 0.251 4.423 4.170 0.002 0.000 0.279 75 I C -2.596 173.562 176.117 0.068 0.000 1.247 75 I CA -2.013 59.310 61.300 0.038 0.000 1.062 75 I CB 1.051 39.143 38.000 0.152 0.000 1.421 75 I HN -0.141 nan 8.210 nan 0.000 0.558 76 P HA -0.002 nan 4.420 nan 0.000 0.263 76 P C 1.088 178.405 177.300 0.028 0.000 1.175 76 P CA 1.206 64.322 63.100 0.027 0.000 0.761 76 P CB 0.605 32.308 31.700 0.005 0.000 0.794 77 G N 1.470 110.290 108.800 0.034 0.000 2.234 77 G HA2 -0.235 3.726 3.960 0.002 0.000 0.235 77 G HA3 -0.235 3.726 3.960 0.002 0.000 0.235 77 G C 0.499 175.429 174.900 0.051 0.000 0.997 77 G CA 0.190 45.308 45.100 0.030 0.000 0.623 77 G HN 0.765 nan 8.290 nan 0.000 0.514 78 T N 1.787 116.394 114.554 0.089 0.000 2.814 78 T HA 0.544 4.895 4.350 0.002 0.000 0.297 78 T C 0.202 174.959 174.700 0.095 0.000 0.956 78 T CA 1.176 63.355 62.100 0.131 0.000 1.123 78 T CB 0.220 69.224 68.868 0.227 0.000 0.902 78 T HN 0.977 nan 8.240 nan 0.000 0.528 79 K N 3.437 123.879 120.400 0.071 0.000 2.670 79 K HA 0.464 4.786 4.320 0.002 0.000 0.289 79 K C -1.617 174.977 176.600 -0.010 0.000 1.045 79 K CA -1.154 55.144 56.287 0.018 0.000 0.834 79 K CB 1.205 33.686 32.500 -0.030 0.000 1.531 79 K HN 0.492 nan 8.250 nan 0.000 0.376 80 M N 2.524 122.075 119.600 -0.082 0.000 2.197 80 M HA 0.432 4.914 4.480 0.002 0.000 0.301 80 M C -1.110 175.005 176.300 -0.308 0.000 0.987 80 M CA -1.021 54.208 55.300 -0.117 0.000 0.921 80 M CB 1.405 33.968 32.600 -0.063 0.000 1.569 80 M HN 0.670 nan 8.290 nan 0.000 0.431 81 I N 0.230 120.635 120.570 -0.275 0.000 2.566 81 I HA 0.495 4.666 4.170 0.002 0.000 0.303 81 I C -1.208 174.711 176.117 -0.328 0.000 0.983 81 I CA -0.694 60.360 61.300 -0.409 0.000 1.235 81 I CB 1.094 38.972 38.000 -0.203 0.000 1.386 81 I HN 0.540 nan 8.210 nan 0.000 0.494 82 F N 3.508 123.461 119.950 0.005 0.000 2.444 82 F HA 0.489 5.017 4.527 0.002 0.000 0.360 82 F C 1.159 176.959 175.800 -0.000 0.000 1.106 82 F CA -0.647 57.354 58.000 0.003 0.000 1.170 82 F CB 0.813 39.816 39.000 0.005 0.000 1.113 82 F HN 0.628 nan 8.300 nan 0.000 0.521 83 A N 3.186 126.107 122.820 0.168 0.000 2.498 83 A HA 0.479 4.801 4.320 0.002 0.000 0.239 83 A C 0.659 178.298 177.584 0.090 0.000 1.068 83 A CA 0.142 52.233 52.037 0.090 0.000 0.766 83 A CB -0.085 18.951 19.000 0.060 0.000 1.003 83 A HN 0.898 nan 8.150 nan 0.000 0.497 84 G N 0.295 109.132 108.800 0.060 0.000 2.451 84 G HA2 0.512 4.473 3.960 0.002 0.000 0.303 84 G HA3 0.512 4.473 3.960 0.002 0.000 0.303 84 G C -0.240 174.679 174.900 0.032 0.000 1.166 84 G CA -0.607 44.522 45.100 0.049 0.000 0.884 84 G HN 0.545 nan 8.290 nan 0.000 0.514 85 I N 1.727 122.312 120.570 0.025 0.000 2.310 85 I HA 0.208 4.380 4.170 0.002 0.000 0.287 85 I C 0.806 176.931 176.117 0.014 0.000 1.073 85 I CA -0.671 60.639 61.300 0.017 0.000 1.216 85 I CB 1.034 39.042 38.000 0.013 0.000 1.415 85 I HN 0.458 nan 8.210 nan 0.000 0.480 86 K N 4.038 124.446 120.400 0.012 0.000 2.002 86 K HA -0.063 4.259 4.320 0.002 0.000 0.209 86 K C 0.576 177.181 176.600 0.008 0.000 1.048 86 K CA 1.299 57.592 56.287 0.009 0.000 0.930 86 K CB -0.112 32.393 32.500 0.007 0.000 0.714 86 K HN 0.373 nan 8.250 nan 0.000 0.438 87 K N 1.660 122.064 120.400 0.006 0.000 2.484 87 K HA -0.071 4.250 4.320 0.002 0.000 0.280 87 K C 0.988 177.592 176.600 0.006 0.000 1.013 87 K CA 0.212 56.502 56.287 0.005 0.000 1.029 87 K CB 0.543 33.045 32.500 0.004 0.000 0.902 87 K HN 0.066 nan 8.250 nan 0.000 0.481 88 K N 1.991 122.394 120.400 0.006 0.000 2.057 88 K HA -0.181 4.141 4.320 0.002 0.000 0.207 88 K C 1.831 178.435 176.600 0.007 0.000 1.049 88 K CA 2.190 58.481 56.287 0.007 0.000 0.931 88 K CB -0.059 32.444 32.500 0.006 0.000 0.714 88 K HN 0.817 nan 8.250 nan 0.000 0.440 89 T N -1.192 113.365 114.554 0.006 0.000 2.746 89 T HA -0.129 4.222 4.350 0.002 0.000 0.267 89 T C 1.655 176.360 174.700 0.009 0.000 1.039 89 T CA 1.351 63.456 62.100 0.007 0.000 1.142 89 T CB -0.275 68.597 68.868 0.005 0.000 0.866 89 T HN 0.351 nan 8.240 nan 0.000 0.444 90 E N 1.000 121.204 120.200 0.007 0.000 2.051 90 E HA -0.099 4.252 4.350 0.002 0.000 0.192 90 E C 2.694 179.301 176.600 0.012 0.000 0.991 90 E CA 0.880 57.285 56.400 0.007 0.000 0.799 90 E CB -0.174 29.528 29.700 0.004 0.000 0.748 90 E HN 0.511 nan 8.360 nan 0.000 0.449 91 R N 0.872 121.379 120.500 0.012 0.000 2.091 91 R HA -0.171 4.170 4.340 0.002 0.000 0.238 91 R C 2.270 178.580 176.300 0.017 0.000 1.136 91 R CA 1.472 57.580 56.100 0.014 0.000 0.959 91 R CB -0.142 30.165 30.300 0.011 0.000 0.856 91 R HN 0.237 nan 8.270 nan 0.000 0.437 92 E N 0.197 120.406 120.200 0.016 0.000 2.031 92 E HA -0.184 4.167 4.350 0.002 0.000 0.193 92 E C 1.629 178.245 176.600 0.026 0.000 0.994 92 E CA 1.488 57.898 56.400 0.017 0.000 0.800 92 E CB -0.014 29.694 29.700 0.013 0.000 0.752 92 E HN 0.294 nan 8.360 nan 0.000 0.447 93 D N 0.644 121.060 120.400 0.027 0.000 2.097 93 D HA -0.162 4.479 4.640 0.002 0.000 0.195 93 D C 1.946 178.285 176.300 0.065 0.000 0.989 93 D CA 0.597 54.620 54.000 0.039 0.000 0.827 93 D CB -0.410 40.405 40.800 0.025 0.000 0.966 93 D HN 0.047 nan 8.370 nan 0.000 0.456 94 L N 0.973 122.228 121.223 0.055 0.000 2.013 94 L HA -0.145 4.196 4.340 0.002 0.000 0.212 94 L C 2.062 178.993 176.870 0.102 0.000 1.073 94 L CA 1.482 56.371 54.840 0.081 0.000 0.753 94 L CB -0.655 41.432 42.059 0.046 0.000 0.890 94 L HN 0.044 nan 8.230 nan 0.000 0.432 95 I N -0.524 120.080 120.570 0.057 0.000 2.286 95 I HA -0.286 3.885 4.170 0.002 0.000 0.248 95 I C 2.558 178.693 176.117 0.029 0.000 1.115 95 I CA 1.094 62.415 61.300 0.035 0.000 1.392 95 I CB -0.631 37.379 38.000 0.017 0.000 1.065 95 I HN 0.395 nan 8.210 nan 0.000 0.418 96 A N 0.269 123.115 122.820 0.043 0.000 1.902 96 A HA -0.288 4.034 4.320 0.002 0.000 0.217 96 A C 2.287 179.890 177.584 0.031 0.000 1.181 96 A CA 1.539 53.595 52.037 0.031 0.000 0.623 96 A CB -1.011 18.014 19.000 0.042 0.000 0.818 96 A HN 0.519 nan 8.150 nan 0.000 0.443 97 Y N 0.527 120.821 120.300 -0.009 0.000 2.181 97 Y HA -0.146 4.405 4.550 0.002 0.000 0.288 97 Y C 1.901 177.794 175.900 -0.012 0.000 1.146 97 Y CA 1.765 59.859 58.100 -0.010 0.000 1.164 97 Y CB -0.309 38.145 38.460 -0.010 0.000 0.982 97 Y HN 0.215 nan 8.280 nan 0.000 0.515 98 L N 0.222 121.388 121.223 -0.096 0.000 2.093 98 L HA -0.210 4.131 4.340 0.002 0.000 0.208 98 L C 2.617 179.388 176.870 -0.166 0.000 1.085 98 L CA 1.746 56.498 54.840 -0.145 0.000 0.755 98 L CB -0.542 41.506 42.059 -0.019 0.000 0.904 98 L HN 0.141 nan 8.230 nan 0.000 0.435 99 K N 0.574 120.907 120.400 -0.112 0.000 2.097 99 K HA -0.236 4.086 4.320 0.002 0.000 0.206 99 K C 2.211 178.737 176.600 -0.124 0.000 1.049 99 K CA 1.436 57.668 56.287 -0.091 0.000 0.933 99 K CB 0.102 32.571 32.500 -0.053 0.000 0.717 99 K HN 0.147 nan 8.250 nan 0.000 0.442 100 K N -0.036 120.259 120.400 -0.174 0.000 1.995 100 K HA -0.041 4.280 4.320 0.002 0.000 0.207 100 K C 2.038 178.495 176.600 -0.238 0.000 1.041 100 K CA 1.080 57.259 56.287 -0.179 0.000 0.942 100 K CB -0.236 32.166 32.500 -0.163 0.000 0.731 100 K HN 0.135 nan 8.250 nan 0.000 0.439 101 A N 0.877 123.433 122.820 -0.439 0.000 1.972 101 A HA -0.135 4.186 4.320 0.002 0.000 0.219 101 A C 2.032 179.480 177.584 -0.227 0.000 1.169 101 A CA 2.239 54.033 52.037 -0.405 0.000 0.635 101 A CB -1.076 17.459 19.000 -0.775 0.000 0.810 101 A HN 0.673 nan 8.150 nan 0.000 0.446 102 T N -3.438 110.996 114.554 -0.201 0.000 3.148 102 T HA 0.067 4.418 4.350 0.002 0.000 0.253 102 T C 1.050 175.699 174.700 -0.085 0.000 1.134 102 T CA 1.123 63.154 62.100 -0.115 0.000 1.051 102 T CB -0.253 68.559 68.868 -0.093 0.000 0.959 102 T HN 0.486 nan 8.240 nan 0.000 0.525 103 N N 1.089 119.734 118.700 -0.092 0.000 2.474 103 N HA 0.081 4.822 4.740 0.002 0.000 0.224 103 N C 0.557 176.033 175.510 -0.056 0.000 1.092 103 N CA -0.101 52.910 53.050 -0.065 0.000 0.844 103 N CB 0.492 38.942 38.487 -0.062 0.000 1.381 103 N HN 0.722 nan 8.380 nan 0.000 0.458 104 E N 0.000 120.160 120.200 -0.067 0.000 2.725 104 E HA 0.000 4.351 4.350 0.002 0.000 0.291 104 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 104 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440