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 3cq3_1_C DATA FIRST_RESID 5 DATA SEQUENCE NPLEAQAWAL LEAVYDPELG LDVVNLGLIY DLVVEPPRAY VRXTLTTPGC DATA SEQUENCE PLHDSLGEAV RQALSRLPGV EEVEVEVTFE PPWTLARLSE KARRLLGW 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.528 175.510 0.030 0.000 1.280 5 N CA 0.000 53.075 53.050 0.042 0.000 0.885 5 N CB 0.000 38.509 38.487 0.036 0.000 1.341 6 P HA 0.344 nan 4.420 nan 0.000 0.263 6 P C 0.998 178.321 177.300 0.039 0.000 1.448 6 P CA -0.321 62.803 63.100 0.040 0.000 0.983 6 P CB 0.782 32.502 31.700 0.034 0.000 1.481 7 L N 0.240 121.477 121.223 0.025 0.000 2.131 7 L HA -0.122 4.219 4.340 0.001 0.000 0.210 7 L C 2.300 179.174 176.870 0.006 0.000 1.092 7 L CA 1.300 56.146 54.840 0.010 0.000 0.759 7 L CB 0.010 42.067 42.059 -0.004 0.000 0.903 7 L HN -0.036 nan 8.230 nan 0.000 0.435 8 E N -0.102 120.114 120.200 0.027 0.000 2.077 8 E HA -0.220 4.130 4.350 0.001 0.000 0.193 8 E C 2.167 178.848 176.600 0.135 0.000 0.989 8 E CA 1.259 57.675 56.400 0.026 0.000 0.800 8 E CB -0.134 29.627 29.700 0.102 0.000 0.746 8 E HN 0.611 nan 8.360 nan 0.000 0.452 9 A N 1.114 124.046 122.820 0.188 0.000 1.933 9 A HA -0.243 4.078 4.320 0.001 0.000 0.218 9 A C 2.126 179.804 177.584 0.157 0.000 1.175 9 A CA 1.584 53.756 52.037 0.225 0.000 0.628 9 A CB -0.521 18.559 19.000 0.134 0.000 0.814 9 A HN 0.206 nan 8.150 nan 0.000 0.444 10 Q N -0.815 119.033 119.800 0.079 0.000 2.096 10 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 10 Q C 2.355 178.365 176.000 0.017 0.000 0.982 10 Q CA 1.577 57.405 55.803 0.042 0.000 0.850 10 Q CB -0.341 28.406 28.738 0.015 0.000 0.901 10 Q HN 0.691 nan 8.270 nan 0.000 0.422 11 A N -0.386 122.409 122.820 -0.043 0.000 1.902 11 A HA -0.192 4.129 4.320 0.001 0.000 0.217 11 A C 1.605 179.097 177.584 -0.153 0.000 1.181 11 A CA 1.246 53.188 52.037 -0.159 0.000 0.623 11 A CB -1.080 17.739 19.000 -0.302 0.000 0.818 11 A HN 0.594 nan 8.150 nan 0.000 0.443 12 W N -0.318 120.970 121.300 -0.019 0.000 2.363 12 W HA -0.031 4.629 4.660 0.000 0.000 0.296 12 W C 2.733 179.233 176.519 -0.032 0.000 1.212 12 W CA 1.066 58.395 57.345 -0.027 0.000 1.260 12 W CB -0.069 29.380 29.460 -0.019 0.000 1.131 12 W HN 0.399 nan 8.180 nan 0.000 0.530 13 A N 0.142 123.080 122.820 0.196 0.000 1.933 13 A HA -0.162 4.158 4.320 0.001 0.000 0.218 13 A C 1.918 179.539 177.584 0.062 0.000 1.175 13 A CA 1.369 53.471 52.037 0.109 0.000 0.628 13 A CB -0.936 18.111 19.000 0.079 0.000 0.814 13 A HN 0.298 nan 8.150 nan 0.000 0.444 14 L N -0.712 120.530 121.223 0.031 0.000 2.056 14 L HA -0.132 4.209 4.340 0.001 0.000 0.207 14 L C 2.441 179.305 176.870 -0.009 0.000 1.078 14 L CA 0.954 55.795 54.840 0.001 0.000 0.749 14 L CB -0.510 41.531 42.059 -0.029 0.000 0.901 14 L HN 0.356 nan 8.230 nan 0.000 0.433 15 L N -0.519 120.693 121.223 -0.018 0.000 2.201 15 L HA -0.154 4.186 4.340 0.001 0.000 0.212 15 L C 2.057 178.908 176.870 -0.032 0.000 1.105 15 L CA 0.925 55.744 54.840 -0.035 0.000 0.775 15 L CB -0.447 41.584 42.059 -0.047 0.000 0.913 15 L HN 0.294 nan 8.230 nan 0.000 0.440 16 E N 0.181 120.386 120.200 0.009 0.000 2.516 16 E HA -0.063 4.288 4.350 0.001 0.000 0.199 16 E C 1.641 178.180 176.600 -0.101 0.000 1.069 16 E CA 0.548 56.917 56.400 -0.050 0.000 0.876 16 E CB 0.107 29.815 29.700 0.013 0.000 0.843 16 E HN 0.454 nan 8.360 nan 0.000 0.530 17 A N 0.451 123.255 122.820 -0.028 0.000 2.390 17 A HA 0.165 4.485 4.320 0.001 0.000 0.232 17 A C 0.520 178.184 177.584 0.133 0.000 1.233 17 A CA -0.198 51.900 52.037 0.101 0.000 0.907 17 A CB 0.741 19.800 19.000 0.098 0.000 0.967 17 A HN 0.006 nan 8.150 nan 0.000 0.512 18 V N 1.229 121.117 119.914 -0.044 0.000 2.370 18 V HA 0.367 4.488 4.120 0.001 0.000 0.279 18 V C -0.911 175.103 176.094 -0.133 0.000 1.029 18 V CA -0.425 61.871 62.300 -0.007 0.000 0.870 18 V CB 0.189 31.980 31.823 -0.054 0.000 0.984 18 V HN 0.389 nan 8.190 nan 0.000 0.451 19 Y N 1.840 122.116 120.300 -0.041 0.000 2.420 19 Y HA 0.410 4.961 4.550 0.001 0.000 0.334 19 Y C 0.429 176.292 175.900 -0.060 0.000 1.094 19 Y CA -1.234 56.839 58.100 -0.046 0.000 1.126 19 Y CB 1.184 39.623 38.460 -0.034 0.000 1.217 19 Y HN 0.562 nan 8.280 nan 0.000 0.462 20 D N 4.660 125.089 120.400 0.048 0.000 2.316 20 D HA 0.119 4.759 4.640 0.001 0.000 0.245 20 D C -1.721 174.601 176.300 0.037 0.000 1.171 20 D CA -1.965 52.025 54.000 -0.017 0.000 0.856 20 D CB 1.721 42.459 40.800 -0.104 0.000 1.090 20 D HN 0.288 nan 8.370 nan 0.000 0.476 21 P HA -0.133 nan 4.420 nan 0.000 0.219 21 P C 0.775 178.087 177.300 0.019 0.000 1.146 21 P CA 0.999 64.113 63.100 0.024 0.000 0.808 21 P CB 0.537 32.244 31.700 0.012 0.000 0.779 22 E N -0.500 119.706 120.200 0.009 0.000 2.158 22 E HA 0.006 4.356 4.350 0.001 0.000 0.191 22 E C 2.002 178.622 176.600 0.032 0.000 0.982 22 E CA 0.708 57.118 56.400 0.017 0.000 0.823 22 E CB -0.148 29.557 29.700 0.008 0.000 0.766 22 E HN 0.312 nan 8.360 nan 0.000 0.468 23 L N -1.299 119.941 121.223 0.028 0.000 2.609 23 L HA 0.267 4.608 4.340 0.001 0.000 0.230 23 L C 1.305 178.213 176.870 0.065 0.000 1.087 23 L CA 0.289 55.160 54.840 0.051 0.000 0.874 23 L CB 0.451 42.535 42.059 0.041 0.000 1.114 23 L HN 0.214 nan 8.230 nan 0.000 0.488 24 G N 1.501 110.351 108.800 0.084 0.000 2.160 24 G HA2 -0.266 3.695 3.960 0.001 0.000 0.251 24 G HA3 -0.266 3.695 3.960 0.001 0.000 0.251 24 G C -0.095 174.957 174.900 0.253 0.000 1.008 24 G CA 0.273 45.449 45.100 0.127 0.000 0.724 24 G HN 0.231 nan 8.290 nan 0.000 0.514 25 L N 0.477 121.828 121.223 0.212 0.000 2.354 25 L HA 0.486 4.826 4.340 0.001 0.000 0.264 25 L C 0.339 177.094 176.870 -0.193 0.000 1.008 25 L CA -1.255 53.647 54.840 0.104 0.000 0.819 25 L CB 1.563 43.624 42.059 0.003 0.000 1.339 25 L HN 0.345 nan 8.230 nan 0.000 0.420 26 D N 0.880 120.916 120.400 -0.608 0.000 2.362 26 D HA 0.022 4.662 4.640 0.001 0.000 0.242 26 D C 1.190 177.299 176.300 -0.318 0.000 1.132 26 D CA -0.378 53.169 54.000 -0.754 0.000 0.907 26 D CB 2.058 42.392 40.800 -0.776 0.000 1.195 26 D HN 0.386 nan 8.370 nan 0.000 0.429 27 V N 0.204 119.968 119.914 -0.250 0.000 2.568 27 V HA -0.225 3.896 4.120 0.001 0.000 0.253 27 V C 2.101 178.157 176.094 -0.063 0.000 1.072 27 V CA 1.120 63.325 62.300 -0.157 0.000 1.084 27 V CB -0.857 30.877 31.823 -0.148 0.000 0.676 27 V HN 0.513 nan 8.190 nan 0.000 0.469 28 V N 1.377 121.276 119.914 -0.025 0.000 2.255 28 V HA -0.171 3.950 4.120 0.001 0.000 0.243 28 V C 2.592 178.694 176.094 0.015 0.000 1.038 28 V CA 2.454 64.799 62.300 0.075 0.000 1.008 28 V CB -1.026 30.866 31.823 0.114 0.000 0.645 28 V HN 0.564 nan 8.190 nan 0.000 0.449 29 N N 0.041 118.717 118.700 -0.040 0.000 2.453 29 N HA -0.089 4.651 4.740 0.001 0.000 0.183 29 N C 1.504 177.021 175.510 0.013 0.000 1.041 29 N CA 0.823 53.850 53.050 -0.037 0.000 0.900 29 N CB -0.094 38.352 38.487 -0.070 0.000 0.961 29 N HN 0.262 nan 8.380 nan 0.000 0.443 30 L N 0.242 121.482 121.223 0.029 0.000 2.313 30 L HA 0.114 4.455 4.340 0.001 0.000 0.214 30 L C 1.253 178.332 176.870 0.347 0.000 1.119 30 L CA 0.868 55.791 54.840 0.138 0.000 0.809 30 L CB -0.743 41.303 42.059 -0.021 0.000 0.933 30 L HN 0.310 nan 8.230 nan 0.000 0.449 31 G N -1.190 107.748 108.800 0.230 0.000 2.142 31 G HA2 -0.259 3.701 3.960 0.001 0.000 0.225 31 G HA3 -0.259 3.701 3.960 0.001 0.000 0.225 31 G C 0.878 175.988 174.900 0.349 0.000 1.015 31 G CA 0.444 45.736 45.100 0.320 0.000 0.716 31 G HN 0.355 nan 8.290 nan 0.000 0.508 32 L N -0.246 121.025 121.223 0.079 0.000 2.446 32 L HA 0.257 4.598 4.340 0.001 0.000 0.219 32 L C 0.996 177.725 176.870 -0.236 0.000 1.116 32 L CA 0.131 54.859 54.840 -0.186 0.000 0.844 32 L CB -0.081 41.783 42.059 -0.325 0.000 0.970 32 L HN 0.200 nan 8.230 nan 0.000 0.457 33 I N -0.245 120.334 120.570 0.014 0.000 2.337 33 I HA -0.002 4.168 4.170 0.001 0.000 0.291 33 I C 0.813 177.104 176.117 0.291 0.000 1.046 33 I CA 0.241 61.584 61.300 0.071 0.000 1.324 33 I CB 0.150 38.278 38.000 0.213 0.000 1.409 33 I HN 0.150 nan 8.210 nan 0.000 0.494 34 Y N 2.553 122.891 120.300 0.065 0.000 2.476 34 Y HA 0.067 4.617 4.550 0.001 0.000 0.283 34 Y C 0.602 176.561 175.900 0.099 0.000 1.109 34 Y CA -0.306 57.844 58.100 0.084 0.000 1.246 34 Y CB 0.878 39.369 38.460 0.053 0.000 1.068 34 Y HN 0.493 nan 8.280 nan 0.000 0.552 35 D N -0.210 120.324 120.400 0.223 0.000 2.803 35 D HA 0.326 4.966 4.640 0.001 0.000 0.218 35 D C -2.203 174.129 176.300 0.053 0.000 1.245 35 D CA -0.433 53.678 54.000 0.186 0.000 0.821 35 D CB 2.134 43.089 40.800 0.258 0.000 1.626 35 D HN -0.082 nan 8.370 nan 0.000 0.487 36 L N 3.525 124.787 121.223 0.065 0.000 2.482 36 L HA 0.690 5.030 4.340 0.001 0.000 0.269 36 L C -1.908 174.972 176.870 0.017 0.000 0.967 36 L CA -0.524 54.259 54.840 -0.095 0.000 0.851 36 L CB 1.812 43.617 42.059 -0.424 0.000 1.242 36 L HN 0.260 nan 8.230 nan 0.000 0.404 37 V N 5.721 125.685 119.914 0.084 0.000 2.482 37 V HA 0.560 4.680 4.120 0.001 0.000 0.295 37 V C -0.696 175.423 176.094 0.041 0.000 1.026 37 V CA -0.648 61.705 62.300 0.088 0.000 0.856 37 V CB 1.967 33.872 31.823 0.136 0.000 1.001 37 V HN 0.462 nan 8.190 nan 0.000 0.424 38 V N 4.596 124.507 119.914 -0.004 0.000 2.357 38 V HA 0.562 4.683 4.120 0.001 0.000 0.284 38 V C -0.194 175.898 176.094 -0.004 0.000 1.018 38 V CA -0.442 61.847 62.300 -0.018 0.000 0.841 38 V CB 1.529 33.321 31.823 -0.051 0.000 0.991 38 V HN 0.982 nan 8.190 nan 0.000 0.437 39 E N 5.414 125.614 120.200 -0.000 0.000 2.768 39 E HA 0.294 4.644 4.350 0.001 0.000 0.290 39 E C -2.848 173.750 176.600 -0.004 0.000 1.100 39 E CA -1.826 54.573 56.400 -0.001 0.000 0.768 39 E CB 1.958 31.657 29.700 -0.002 0.000 1.501 39 E HN 0.443 nan 8.360 nan 0.000 0.384 40 P HA -0.116 nan 4.420 nan 0.000 0.265 40 P C -1.781 175.516 177.300 -0.005 0.000 1.167 40 P CA -0.376 62.721 63.100 -0.006 0.000 0.760 40 P CB 0.175 31.871 31.700 -0.006 0.000 0.783 41 P HA 0.053 nan 4.420 nan 0.000 0.256 41 P C -0.288 177.008 177.300 -0.006 0.000 1.384 41 P CA 0.413 63.509 63.100 -0.006 0.000 0.879 41 P CB 0.359 32.056 31.700 -0.006 0.000 1.403 42 R N -0.733 119.765 120.500 -0.003 0.000 2.854 42 R HA 0.851 5.192 4.340 0.001 0.000 0.271 42 R C -1.290 175.014 176.300 0.007 0.000 0.996 42 R CA -1.061 55.041 56.100 0.004 0.000 0.961 42 R CB 1.686 31.992 30.300 0.010 0.000 1.182 42 R HN -0.159 nan 8.270 nan 0.000 0.479 43 A N 1.638 124.467 122.820 0.014 0.000 2.422 43 A HA 0.532 4.853 4.320 0.001 0.000 0.302 43 A C -2.063 175.557 177.584 0.059 0.000 1.041 43 A CA -0.736 51.306 52.037 0.008 0.000 0.708 43 A CB 1.477 20.452 19.000 -0.042 0.000 1.257 43 A HN 0.767 nan 8.150 nan 0.000 0.414 44 Y N 1.843 122.097 120.300 -0.078 0.000 2.391 44 Y HA 0.651 5.202 4.550 0.001 0.000 0.341 44 Y C -1.295 174.550 175.900 -0.092 0.000 0.965 44 Y CA -0.915 57.142 58.100 -0.070 0.000 1.067 44 Y CB 1.929 40.361 38.460 -0.047 0.000 1.199 44 Y HN 0.874 nan 8.280 nan 0.000 0.450 45 V N 7.807 127.230 119.914 -0.818 0.000 2.686 45 V HA 0.645 4.765 4.120 0.001 0.000 0.306 45 V C -1.318 174.267 176.094 -0.847 0.000 1.065 45 V CA -0.586 61.292 62.300 -0.702 0.000 0.894 45 V CB 1.741 33.324 31.823 -0.401 0.000 1.004 45 V HN 1.005 nan 8.190 nan 0.000 0.424 49 L N 1.222 122.285 121.223 -0.267 0.000 2.303 49 L HA 0.541 4.882 4.340 0.001 0.000 0.266 49 L C 1.852 178.597 176.870 -0.207 0.000 1.011 49 L CA -0.703 54.022 54.840 -0.193 0.000 0.818 49 L CB 1.933 43.992 42.059 -0.000 0.000 1.326 49 L HN 0.986 nan 8.230 nan 0.000 0.435 50 T N -4.102 110.247 114.554 -0.342 0.000 3.113 50 T HA 0.030 4.380 4.350 0.001 0.000 0.256 50 T C 0.567 175.299 174.700 0.053 0.000 1.131 50 T CA 0.474 62.314 62.100 -0.434 0.000 1.074 50 T CB -0.442 68.033 68.868 -0.654 0.000 0.944 50 T HN 0.729 nan 8.240 nan 0.000 0.516 51 T N -0.022 114.583 114.554 0.085 0.000 2.906 51 T HA 0.656 5.007 4.350 0.001 0.000 0.295 51 T C -3.270 171.495 174.700 0.109 0.000 1.061 51 T CA -1.954 60.214 62.100 0.113 0.000 1.000 51 T CB 2.197 71.102 68.868 0.062 0.000 1.103 51 T HN -0.068 nan 8.240 nan 0.000 0.486 52 P HA 0.529 nan 4.420 nan 0.000 0.272 52 P C 0.443 177.554 177.300 -0.315 0.000 1.230 52 P CA 0.405 63.340 63.100 -0.276 0.000 0.788 52 P CB 0.259 31.829 31.700 -0.216 0.000 0.949 53 G N 0.546 108.952 108.800 -0.658 0.000 2.785 53 G HA2 -0.120 3.841 3.960 0.001 0.000 0.686 53 G HA3 -0.120 3.841 3.960 0.001 0.000 0.686 53 G C -0.707 174.207 174.900 0.022 0.000 1.155 53 G CA -0.876 44.049 45.100 -0.291 0.000 0.760 53 G HN 0.706 nan 8.290 nan 0.000 0.624 54 C N 4.949 124.318 119.300 0.115 0.000 2.464 54 C HA 0.579 5.039 4.460 0.001 0.000 0.370 54 C C -0.309 174.731 174.990 0.084 0.000 1.267 54 C CA -0.697 58.438 59.018 0.194 0.000 1.781 54 C CB 0.159 28.001 27.740 0.169 0.000 2.431 54 C HN 0.781 nan 8.230 nan 0.000 0.556 55 P HA 0.154 nan 4.420 nan 0.000 0.274 55 P C 0.583 177.880 177.300 -0.004 0.000 1.237 55 P CA -0.194 62.920 63.100 0.023 0.000 0.793 55 P CB 0.845 32.565 31.700 0.034 0.000 0.977 56 L N 0.361 121.535 121.223 -0.081 0.000 2.201 56 L HA -0.072 4.269 4.340 0.001 0.000 0.212 56 L C 0.782 177.582 176.870 -0.116 0.000 1.105 56 L CA 1.223 55.969 54.840 -0.157 0.000 0.775 56 L CB -0.655 41.217 42.059 -0.312 0.000 0.913 56 L HN 0.487 nan 8.230 nan 0.000 0.440 57 H N -0.870 118.202 119.070 0.004 0.000 2.887 57 H HA 0.123 4.680 4.556 0.000 0.000 0.300 57 H C -0.840 174.484 175.328 -0.007 0.000 1.038 57 H CA -0.792 55.254 56.048 -0.003 0.000 1.352 57 H CB 1.147 30.906 29.762 -0.005 0.000 1.473 57 H HN -0.144 nan 8.280 nan 0.000 0.503 58 D N 2.300 122.761 120.400 0.102 0.000 2.551 58 D HA 0.038 4.679 4.640 0.001 0.000 0.223 58 D C 0.567 176.875 176.300 0.013 0.000 1.144 58 D CA 0.164 54.187 54.000 0.037 0.000 1.025 58 D CB 0.423 41.226 40.800 0.005 0.000 1.085 58 D HN 0.395 nan 8.370 nan 0.000 0.506 59 S N 1.866 117.579 115.700 0.022 0.000 2.382 59 S HA -0.173 4.298 4.470 0.001 0.000 0.228 59 S C 1.651 176.235 174.600 -0.027 0.000 1.027 59 S CA 0.397 58.595 58.200 -0.004 0.000 0.991 59 S CB -0.073 63.131 63.200 0.006 0.000 0.823 59 S HN 0.497 nan 8.310 nan 0.000 0.469 60 L N 1.971 123.171 121.223 -0.038 0.000 2.056 60 L HA 0.069 4.409 4.340 0.001 0.000 0.207 60 L C 2.314 179.135 176.870 -0.083 0.000 1.078 60 L CA 1.894 56.696 54.840 -0.064 0.000 0.749 60 L CB -1.294 40.712 42.059 -0.088 0.000 0.901 60 L HN 0.319 nan 8.230 nan 0.000 0.433 61 G N -1.453 107.295 108.800 -0.087 0.000 2.422 61 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 61 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 61 G C 1.483 176.333 174.900 -0.083 0.000 1.140 61 G CA 0.849 45.888 45.100 -0.103 0.000 0.775 61 G HN 0.437 nan 8.290 nan 0.000 0.545 62 E N 1.191 121.355 120.200 -0.060 0.000 2.106 62 E HA 0.077 4.428 4.350 0.001 0.000 0.192 62 E C 2.629 179.197 176.600 -0.053 0.000 0.984 62 E CA 1.365 57.734 56.400 -0.051 0.000 0.806 62 E CB -0.563 29.113 29.700 -0.041 0.000 0.750 62 E HN 0.255 nan 8.360 nan 0.000 0.458 63 A N 0.061 122.851 122.820 -0.051 0.000 1.930 63 A HA -0.098 4.223 4.320 0.001 0.000 0.217 63 A C 2.489 180.038 177.584 -0.058 0.000 1.175 63 A CA 1.519 53.529 52.037 -0.044 0.000 0.627 63 A CB -0.683 18.298 19.000 -0.032 0.000 0.815 63 A HN 0.195 nan 8.150 nan 0.000 0.443 64 V N 0.002 119.868 119.914 -0.080 0.000 2.307 64 V HA -0.239 3.881 4.120 0.001 0.000 0.245 64 V C 2.644 178.678 176.094 -0.101 0.000 1.045 64 V CA 2.229 64.467 62.300 -0.103 0.000 1.024 64 V CB -0.768 30.974 31.823 -0.136 0.000 0.651 64 V HN 0.663 nan 8.190 nan 0.000 0.449 65 R N -0.332 120.113 120.500 -0.092 0.000 2.091 65 R HA -0.208 4.132 4.340 0.001 0.000 0.238 65 R C 2.385 178.646 176.300 -0.065 0.000 1.136 65 R CA 1.886 57.937 56.100 -0.082 0.000 0.959 65 R CB -0.188 30.070 30.300 -0.070 0.000 0.856 65 R HN 0.597 nan 8.270 nan 0.000 0.437 66 Q N -0.444 119.323 119.800 -0.055 0.000 2.084 66 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 66 Q C 2.178 178.152 176.000 -0.043 0.000 0.978 66 Q CA 1.534 57.311 55.803 -0.044 0.000 0.844 66 Q CB -0.116 28.600 28.738 -0.036 0.000 0.898 66 Q HN 0.434 nan 8.270 nan 0.000 0.426 67 A N 1.067 123.858 122.820 -0.049 0.000 1.883 67 A HA -0.184 4.137 4.320 0.001 0.000 0.217 67 A C 2.046 179.596 177.584 -0.057 0.000 1.186 67 A CA 1.288 53.297 52.037 -0.047 0.000 0.624 67 A CB -0.744 18.225 19.000 -0.051 0.000 0.822 67 A HN 0.303 nan 8.150 nan 0.000 0.444 68 L N 0.515 121.692 121.223 -0.077 0.000 2.217 68 L HA -0.115 4.226 4.340 0.001 0.000 0.211 68 L C 2.758 179.591 176.870 -0.062 0.000 1.107 68 L CA 1.252 56.041 54.840 -0.085 0.000 0.783 68 L CB -0.428 41.563 42.059 -0.113 0.000 0.919 68 L HN 0.607 nan 8.230 nan 0.000 0.442 69 S N -0.260 115.409 115.700 -0.052 0.000 2.507 69 S HA -0.130 4.340 4.470 0.001 0.000 0.235 69 S C 1.796 176.377 174.600 -0.032 0.000 0.988 69 S CA 0.490 58.666 58.200 -0.039 0.000 0.944 69 S CB -0.290 62.890 63.200 -0.035 0.000 0.762 69 S HN 0.421 nan 8.310 nan 0.000 0.526 70 R N 0.279 120.760 120.500 -0.033 0.000 2.310 70 R HA 0.378 4.719 4.340 0.001 0.000 0.202 70 R C -0.237 176.048 176.300 -0.024 0.000 0.933 70 R CA -0.118 55.967 56.100 -0.025 0.000 1.054 70 R CB -0.142 30.145 30.300 -0.022 0.000 0.985 70 R HN 0.397 nan 8.270 nan 0.000 0.489 71 L N 3.679 124.884 121.223 -0.030 0.000 2.360 71 L HA 0.195 4.535 4.340 0.001 0.000 0.276 71 L C -1.855 175.003 176.870 -0.020 0.000 1.121 71 L CA -1.982 52.841 54.840 -0.028 0.000 0.845 71 L CB 0.514 42.550 42.059 -0.039 0.000 1.143 71 L HN -0.164 nan 8.230 nan 0.000 0.452 72 P HA 0.045 nan 4.420 nan 0.000 0.267 72 P C 0.703 177.997 177.300 -0.011 0.000 1.209 72 P CA 0.616 63.710 63.100 -0.011 0.000 0.763 72 P CB 1.231 32.927 31.700 -0.007 0.000 0.816 73 G N 2.215 111.009 108.800 -0.010 0.000 2.254 73 G HA2 -0.212 3.748 3.960 0.001 0.000 0.225 73 G HA3 -0.212 3.748 3.960 0.001 0.000 0.225 73 G C -0.069 174.824 174.900 -0.011 0.000 1.003 73 G CA -0.142 44.952 45.100 -0.009 0.000 0.622 73 G HN 0.528 nan 8.290 nan 0.000 0.507 74 V N 1.577 121.482 119.914 -0.015 0.000 2.427 74 V HA 0.516 4.637 4.120 0.001 0.000 0.268 74 V C 1.069 177.153 176.094 -0.016 0.000 1.046 74 V CA 1.113 63.403 62.300 -0.017 0.000 0.970 74 V CB 1.436 33.244 31.823 -0.026 0.000 1.001 74 V HN 0.505 nan 8.190 nan 0.000 0.476 75 E N 3.540 123.732 120.200 -0.013 0.000 2.601 75 E HA 0.202 4.552 4.350 0.001 0.000 0.219 75 E C 0.358 176.951 176.600 -0.011 0.000 0.964 75 E CA -0.021 56.372 56.400 -0.012 0.000 1.050 75 E CB 0.713 30.407 29.700 -0.009 0.000 1.068 75 E HN 0.786 nan 8.360 nan 0.000 0.496 76 E N 0.620 120.814 120.200 -0.010 0.000 2.281 76 E HA 0.309 4.659 4.350 0.001 0.000 0.266 76 E C -1.734 174.862 176.600 -0.006 0.000 0.893 76 E CA -0.620 55.776 56.400 -0.006 0.000 0.798 76 E CB 2.038 31.738 29.700 -0.001 0.000 1.245 76 E HN -0.063 nan 8.360 nan 0.000 0.410 77 V N 4.106 124.013 119.914 -0.012 0.000 2.487 77 V HA 0.356 4.477 4.120 0.001 0.000 0.298 77 V C -0.363 175.722 176.094 -0.015 0.000 1.028 77 V CA -0.728 61.560 62.300 -0.021 0.000 0.860 77 V CB 1.665 33.461 31.823 -0.044 0.000 0.991 77 V HN 0.678 nan 8.190 nan 0.000 0.427 78 E N 3.646 123.848 120.200 0.003 0.000 2.129 78 E HA 0.583 4.933 4.350 0.001 0.000 0.268 78 E C -1.658 174.891 176.600 -0.085 0.000 0.900 78 E CA -0.445 55.965 56.400 0.017 0.000 0.755 78 E CB 1.950 31.736 29.700 0.143 0.000 1.117 78 E HN 0.502 nan 8.360 nan 0.000 0.410 79 V N 5.133 124.983 119.914 -0.106 0.000 2.350 79 V HA 0.244 4.365 4.120 0.001 0.000 0.285 79 V C -0.402 175.597 176.094 -0.158 0.000 1.014 79 V CA -0.788 61.402 62.300 -0.184 0.000 0.831 79 V CB 1.397 33.129 31.823 -0.152 0.000 1.000 79 V HN 0.622 nan 8.190 nan 0.000 0.433 80 E N 3.846 123.916 120.200 -0.218 0.000 2.109 80 E HA 0.399 4.749 4.350 0.001 0.000 0.278 80 E C -0.778 175.715 176.600 -0.177 0.000 0.954 80 E CA -0.374 55.948 56.400 -0.131 0.000 0.779 80 E CB 2.207 31.885 29.700 -0.038 0.000 1.093 80 E HN 0.394 nan 8.360 nan 0.000 0.401 81 V N 3.306 123.113 119.914 -0.178 0.000 2.370 81 V HA 0.354 4.474 4.120 0.001 0.000 0.279 81 V C 0.560 176.455 176.094 -0.332 0.000 1.029 81 V CA -0.286 61.847 62.300 -0.278 0.000 0.870 81 V CB 1.488 33.150 31.823 -0.269 0.000 0.984 81 V HN 0.587 nan 8.190 nan 0.000 0.451 82 T N 3.413 117.731 114.554 -0.393 0.000 2.907 82 T HA 0.657 5.008 4.350 0.001 0.000 0.290 82 T C -0.453 173.928 174.700 -0.531 0.000 1.066 82 T CA -0.254 61.648 62.100 -0.330 0.000 1.012 82 T CB 1.338 70.189 68.868 -0.028 0.000 1.184 82 T HN 0.320 nan 8.240 nan 0.000 0.522 83 F N 0.678 120.698 119.950 0.117 0.000 2.735 83 F HA 0.470 4.997 4.527 0.001 0.000 0.308 83 F C 0.656 176.561 175.800 0.176 0.000 1.112 83 F CA -0.502 57.583 58.000 0.141 0.000 1.235 83 F CB 0.695 39.751 39.000 0.094 0.000 1.027 83 F HN 0.419 nan 8.300 nan 0.000 0.528 84 E N 2.825 123.195 120.200 0.283 0.000 2.186 84 E HA 0.268 4.619 4.350 0.001 0.000 0.255 84 E C -2.346 174.358 176.600 0.173 0.000 0.881 84 E CA -1.999 54.527 56.400 0.209 0.000 0.752 84 E CB 1.823 31.611 29.700 0.146 0.000 1.176 84 E HN -0.058 nan 8.360 nan 0.000 0.421 85 P HA 0.263 nan 4.420 nan 0.000 0.278 85 P C -2.704 174.768 177.300 0.287 0.000 1.258 85 P CA -1.772 61.394 63.100 0.110 0.000 0.811 85 P CB 0.473 32.159 31.700 -0.022 0.000 1.063 86 P HA 0.064 nan 4.420 nan 0.000 0.280 86 P C -0.738 176.777 177.300 0.359 0.000 1.244 86 P CA -0.223 63.076 63.100 0.332 0.000 0.784 86 P CB 0.576 32.410 31.700 0.224 0.000 0.913 87 W N 4.584 126.033 121.300 0.248 0.000 2.202 87 W HA 0.365 5.026 4.660 0.001 0.000 0.332 87 W C -0.117 176.488 176.519 0.144 0.000 1.263 87 W CA 0.914 58.385 57.345 0.209 0.000 1.223 87 W CB 0.888 30.448 29.460 0.167 0.000 1.128 87 W HN 0.512 nan 8.180 nan 0.000 0.573 88 T N 2.273 116.330 114.554 -0.829 0.000 2.841 88 T HA 0.288 4.638 4.350 0.001 0.000 0.296 88 T C 0.402 174.149 174.700 -1.589 0.000 1.166 88 T CA -0.878 60.677 62.100 -0.909 0.000 1.007 88 T CB 1.089 69.739 68.868 -0.363 0.000 1.253 88 T HN 0.518 nan 8.240 nan 0.000 0.511 89 L N 0.910 121.566 121.223 -0.945 0.000 2.349 89 L HA 0.033 4.374 4.340 0.001 0.000 0.220 89 L C 2.931 179.672 176.870 -0.216 0.000 1.130 89 L CA 1.311 55.872 54.840 -0.466 0.000 0.791 89 L CB -0.686 41.398 42.059 0.042 0.000 0.918 89 L HN 0.955 nan 8.230 nan 0.000 0.444 90 A N -0.088 122.582 122.820 -0.249 0.000 2.172 90 A HA -0.134 4.186 4.320 0.001 0.000 0.216 90 A C 2.212 179.738 177.584 -0.097 0.000 1.154 90 A CA 0.962 52.936 52.037 -0.104 0.000 0.701 90 A CB -0.378 18.560 19.000 -0.103 0.000 0.789 90 A HN 0.372 nan 8.150 nan 0.000 0.465 91 R N -0.748 119.634 120.500 -0.196 0.000 2.310 91 R HA 0.265 4.605 4.340 0.001 0.000 0.202 91 R C -0.256 176.091 176.300 0.078 0.000 0.933 91 R CA -0.268 55.808 56.100 -0.041 0.000 1.054 91 R CB -0.158 30.139 30.300 -0.005 0.000 0.985 91 R HN 0.414 nan 8.270 nan 0.000 0.489 92 L N 1.940 123.196 121.223 0.055 0.000 2.456 92 L HA 0.013 4.354 4.340 0.001 0.000 0.272 92 L C 0.894 177.771 176.870 0.012 0.000 1.189 92 L CA -0.077 54.796 54.840 0.054 0.000 0.846 92 L CB 0.753 42.787 42.059 -0.042 0.000 1.111 92 L HN 0.192 nan 8.230 nan 0.000 0.475 93 S N 0.957 116.652 115.700 -0.008 0.000 2.600 93 S HA 0.026 4.497 4.470 0.001 0.000 0.265 93 S C 0.817 175.392 174.600 -0.041 0.000 1.325 93 S CA -0.604 57.579 58.200 -0.028 0.000 1.002 93 S CB 1.435 64.606 63.200 -0.047 0.000 0.921 93 S HN 0.654 nan 8.310 nan 0.000 0.554 94 E N 1.141 121.325 120.200 -0.028 0.000 2.118 94 E HA -0.171 4.179 4.350 0.001 0.000 0.195 94 E C 1.948 178.525 176.600 -0.038 0.000 0.992 94 E CA 1.794 58.183 56.400 -0.017 0.000 0.804 94 E CB -0.256 29.439 29.700 -0.009 0.000 0.741 94 E HN 0.827 nan 8.360 nan 0.000 0.458 95 K N -0.261 120.111 120.400 -0.048 0.000 2.057 95 K HA -0.122 4.198 4.320 0.001 0.000 0.207 95 K C 1.981 178.533 176.600 -0.080 0.000 1.049 95 K CA 1.536 57.791 56.287 -0.053 0.000 0.931 95 K CB -0.313 32.157 32.500 -0.051 0.000 0.714 95 K HN 0.132 nan 8.250 nan 0.000 0.440 96 A N 1.979 124.737 122.820 -0.103 0.000 1.969 96 A HA -0.148 4.172 4.320 0.001 0.000 0.218 96 A C 1.811 179.225 177.584 -0.283 0.000 1.169 96 A CA 1.454 53.398 52.037 -0.155 0.000 0.635 96 A CB -0.586 18.333 19.000 -0.135 0.000 0.810 96 A HN 0.570 nan 8.150 nan 0.000 0.445 97 R N -0.197 120.128 120.500 -0.292 0.000 2.404 97 R HA 0.111 4.451 4.340 0.001 0.000 0.236 97 R C 0.980 177.161 176.300 -0.198 0.000 1.044 97 R CA 0.675 56.502 56.100 -0.454 0.000 1.133 97 R CB -0.232 29.944 30.300 -0.207 0.000 1.142 97 R HN 0.676 nan 8.270 nan 0.000 0.512 98 R N -0.914 119.503 120.500 -0.138 0.000 2.556 98 R HA 0.212 4.552 4.340 0.001 0.000 0.276 98 R C 1.234 177.503 176.300 -0.053 0.000 0.931 98 R CA -0.374 55.701 56.100 -0.041 0.000 1.061 98 R CB -0.073 30.222 30.300 -0.008 0.000 1.432 98 R HN 0.156 nan 8.270 nan 0.000 0.547 99 L N 0.917 122.080 121.223 -0.100 0.000 2.375 99 L HA 0.191 4.531 4.340 0.001 0.000 0.215 99 L C 1.806 178.626 176.870 -0.083 0.000 1.108 99 L CA 0.711 55.510 54.840 -0.069 0.000 0.830 99 L CB 0.066 42.084 42.059 -0.067 0.000 0.959 99 L HN 0.176 nan 8.230 nan 0.000 0.457 100 L N -1.497 119.617 121.223 -0.181 0.000 2.168 100 L HA 0.156 4.497 4.340 0.001 0.000 0.203 100 L C 1.683 178.553 176.870 0.000 0.000 1.078 100 L CA 1.082 55.811 54.840 -0.185 0.000 0.780 100 L CB -0.258 41.428 42.059 -0.622 0.000 0.939 100 L HN 0.370 nan 8.230 nan 0.000 0.451 101 G N -2.705 106.114 108.800 0.032 0.000 2.624 101 G HA2 -0.169 3.791 3.960 0.001 0.000 0.190 101 G HA3 -0.169 3.791 3.960 0.001 0.000 0.190 101 G C -0.102 174.968 174.900 0.284 0.000 1.008 101 G CA -0.531 44.665 45.100 0.160 0.000 0.731 101 G HN 0.007 nan 8.290 nan 0.000 0.478 102 W N 0.000 121.310 121.300 0.017 0.000 2.388 102 W HA 0.000 4.660 4.660 0.000 0.000 0.303 102 W CA 0.000 57.352 57.345 0.012 0.000 1.226 102 W CB 0.000 29.467 29.460 0.012 0.000 1.126 102 W HN 0.000 nan 8.180 nan 0.000 0.535