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 1ac6_1_B DATA FIRST_RESID 1 DATA SEQUENCE DSVTQTEGQV ALSEEDFLTI HcNYSASGYP ALFWYVQYPG EGPQFLFRAS DATA SEQUENCE RDKEKGSSRG FEATYNKEAT SFHLQKASVQ ESDSAVYYcA LSGXXGNNKL DATA SEQUENCE TFGAGTKLTI KP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.032 0.000 2.045 1 D CA 0.000 54.025 54.000 0.041 0.000 0.868 1 D CB 0.000 40.819 40.800 0.033 0.000 0.688 2 S N 0.382 116.110 115.700 0.046 0.000 2.541 2 S HA 0.775 5.248 4.470 0.005 0.000 0.271 2 S C -1.470 173.163 174.600 0.056 0.000 1.133 2 S CA -0.544 57.678 58.200 0.038 0.000 0.876 2 S CB 1.803 65.022 63.200 0.031 0.000 1.105 2 S HN 0.182 nan 8.310 nan 0.000 0.470 3 V N 2.755 122.692 119.914 0.039 0.000 2.656 3 V HA 0.716 4.839 4.120 0.005 0.000 0.307 3 V C -0.763 175.363 176.094 0.053 0.000 1.051 3 V CA -0.377 61.950 62.300 0.044 0.000 0.893 3 V CB 2.265 34.074 31.823 -0.023 0.000 0.999 3 V HN 0.975 nan 8.190 nan 0.000 0.426 4 T N 5.149 119.747 114.554 0.074 0.000 2.879 4 T HA 0.600 4.953 4.350 0.005 0.000 0.290 4 T C -0.666 174.107 174.700 0.122 0.000 0.993 4 T CA -0.720 61.431 62.100 0.084 0.000 0.975 4 T CB 1.542 70.454 68.868 0.073 0.000 0.981 4 T HN 0.797 nan 8.240 nan 0.000 0.439 5 Q N 0.594 120.471 119.800 0.129 0.000 2.633 5 Q HA 0.598 4.940 4.340 0.005 0.000 0.292 5 Q C -0.921 175.182 176.000 0.172 0.000 1.089 5 Q CA -1.108 54.809 55.803 0.189 0.000 0.811 5 Q CB 0.608 29.469 28.738 0.205 0.000 1.472 5 Q HN 0.352 nan 8.270 nan 0.000 0.464 6 T N 2.046 116.726 114.554 0.210 0.000 2.708 6 T HA -0.058 4.295 4.350 0.005 0.000 0.257 6 T C -0.084 174.680 174.700 0.108 0.000 1.002 6 T CA 0.587 62.781 62.100 0.156 0.000 1.269 6 T CB -0.514 68.456 68.868 0.169 0.000 0.966 6 T HN 0.501 nan 8.240 nan 0.000 0.534 7 E N 2.770 123.018 120.200 0.079 0.000 2.729 7 E HA 0.208 4.561 4.350 0.005 0.000 0.246 7 E C 1.216 177.846 176.600 0.050 0.000 0.984 7 E CA 0.682 57.118 56.400 0.061 0.000 0.951 7 E CB -0.296 29.431 29.700 0.045 0.000 0.914 7 E HN 0.872 nan 8.360 nan 0.000 0.509 8 G N 3.727 112.556 108.800 0.048 0.000 2.545 8 G HA2 -0.316 3.646 3.960 0.005 0.000 0.240 8 G HA3 -0.316 3.646 3.960 0.005 0.000 0.240 8 G C -0.457 174.463 174.900 0.033 0.000 1.172 8 G CA 0.091 45.213 45.100 0.036 0.000 0.949 8 G HN 0.672 nan 8.290 nan 0.000 0.574 9 Q N -0.449 119.367 119.800 0.027 0.000 2.266 9 Q HA 0.641 4.983 4.340 0.005 0.000 0.261 9 Q C -1.047 174.965 176.000 0.020 0.000 0.985 9 Q CA -0.799 55.019 55.803 0.023 0.000 0.873 9 Q CB 1.919 30.669 28.738 0.019 0.000 1.306 9 Q HN 0.755 nan 8.270 nan 0.000 0.447 10 V N 2.381 122.304 119.914 0.014 0.000 2.482 10 V HA 0.648 4.771 4.120 0.005 0.000 0.295 10 V C -0.813 175.279 176.094 -0.003 0.000 1.026 10 V CA -0.694 61.604 62.300 -0.002 0.000 0.856 10 V CB 1.291 33.098 31.823 -0.028 0.000 1.001 10 V HN 0.846 nan 8.190 nan 0.000 0.424 11 A N 5.508 128.327 122.820 -0.002 0.000 2.317 11 A HA 0.976 5.299 4.320 0.005 0.000 0.327 11 A C -1.089 176.491 177.584 -0.007 0.000 1.178 11 A CA -0.290 51.748 52.037 0.002 0.000 0.817 11 A CB 1.251 20.255 19.000 0.007 0.000 1.189 11 A HN 0.619 nan 8.150 nan 0.000 0.489 12 L N 0.281 121.500 121.223 -0.006 0.000 2.332 12 L HA 0.726 5.069 4.340 0.005 0.000 0.242 12 L C 0.228 177.097 176.870 -0.002 0.000 1.127 12 L CA -0.138 54.696 54.840 -0.011 0.000 0.948 12 L CB 1.829 43.870 42.059 -0.029 0.000 1.553 12 L HN 0.700 nan 8.230 nan 0.000 0.419 13 S N -1.361 114.337 115.700 -0.004 0.000 2.599 13 S HA 0.513 4.985 4.470 0.005 0.000 0.287 13 S C -1.058 173.540 174.600 -0.004 0.000 1.105 13 S CA -0.883 57.317 58.200 0.000 0.000 0.899 13 S CB 1.928 65.129 63.200 0.002 0.000 1.100 13 S HN 0.401 nan 8.310 nan 0.000 0.482 14 E N 1.379 121.578 120.200 -0.002 0.000 2.467 14 E HA -0.006 4.347 4.350 0.005 0.000 0.264 14 E C 0.005 176.599 176.600 -0.010 0.000 1.020 14 E CA 0.489 56.885 56.400 -0.007 0.000 0.945 14 E CB 0.110 29.808 29.700 -0.004 0.000 0.942 14 E HN 0.719 nan 8.360 nan 0.000 0.449 15 E N -0.153 120.037 120.200 -0.018 0.000 3.916 15 E HA -0.205 4.148 4.350 0.005 0.000 0.331 15 E C -0.526 176.072 176.600 -0.003 0.000 0.729 15 E CA 0.665 57.055 56.400 -0.017 0.000 1.222 15 E CB -0.714 28.979 29.700 -0.012 0.000 1.633 15 E HN 0.502 nan 8.360 nan 0.000 0.437 16 D N -0.405 119.994 120.400 -0.001 0.000 2.371 16 D HA 0.275 4.918 4.640 0.005 0.000 0.242 16 D C -0.263 176.068 176.300 0.053 0.000 1.218 16 D CA -0.007 54.009 54.000 0.026 0.000 0.945 16 D CB 0.308 41.111 40.800 0.004 0.000 1.137 16 D HN 0.004 nan 8.370 nan 0.000 0.464 17 F N 1.199 121.104 119.950 -0.075 0.000 2.394 17 F HA 0.476 5.002 4.527 -0.001 0.000 0.340 17 F C -0.973 174.767 175.800 -0.100 0.000 1.105 17 F CA -0.891 57.053 58.000 -0.093 0.000 1.124 17 F CB 0.625 39.579 39.000 -0.076 0.000 1.145 17 F HN 0.132 nan 8.300 nan 0.000 0.505 18 L N 4.490 125.183 121.223 -0.883 0.000 2.341 18 L HA 0.787 5.130 4.340 0.005 0.000 0.267 18 L C -1.138 175.078 176.870 -1.090 0.000 1.009 18 L CA 0.052 54.422 54.840 -0.783 0.000 0.819 18 L CB 2.498 44.282 42.059 -0.459 0.000 1.323 18 L HN 0.695 nan 8.230 nan 0.000 0.425 19 T N 4.999 119.121 114.554 -0.720 0.000 3.293 19 T HA 0.524 4.877 4.350 0.005 0.000 0.320 19 T C -0.937 173.475 174.700 -0.480 0.000 0.995 19 T CA -0.135 61.594 62.100 -0.618 0.000 1.041 19 T CB 0.678 69.206 68.868 -0.567 0.000 1.058 19 T HN 0.459 nan 8.240 nan 0.000 0.453 20 I N 3.537 123.845 120.570 -0.437 0.000 2.382 20 I HA 0.358 4.531 4.170 0.005 0.000 0.286 20 I C -0.083 175.971 176.117 -0.105 0.000 1.002 20 I CA -0.827 60.339 61.300 -0.223 0.000 1.135 20 I CB 1.240 39.112 38.000 -0.212 0.000 1.288 20 I HN 0.648 nan 8.210 nan 0.000 0.448 21 H N 4.247 123.363 119.070 0.076 0.000 2.629 21 H HA 0.295 4.855 4.556 0.006 0.000 0.357 21 H C -0.424 175.168 175.328 0.441 0.000 1.121 21 H CA 0.157 56.311 56.048 0.177 0.000 1.406 21 H CB 1.154 30.891 29.762 -0.042 0.000 1.456 21 H HN 0.514 nan 8.280 nan 0.000 0.579 22 c N 3.473 122.516 118.600 0.739 0.000 2.642 22 c HA 0.477 5.050 4.570 0.005 0.000 0.344 22 c C -1.055 173.275 174.090 0.400 0.000 1.110 22 c CA -0.628 55.980 56.329 0.466 0.000 1.298 22 c CB -0.256 42.480 42.510 0.377 0.000 1.827 22 c HN 0.961 nan 8.230 nan 0.000 0.467 23 N N 3.255 122.118 118.700 0.271 0.000 2.399 23 N HA 0.667 5.410 4.740 0.005 0.000 0.284 23 N C -1.075 174.512 175.510 0.128 0.000 1.025 23 N CA -0.452 52.705 53.050 0.178 0.000 0.885 23 N CB 1.250 39.821 38.487 0.140 0.000 1.339 23 N HN 0.736 nan 8.380 nan 0.000 0.487 24 Y N 0.359 120.667 120.300 0.014 0.000 2.596 24 Y HA 0.834 5.388 4.550 0.005 0.000 0.326 24 Y C -0.494 175.405 175.900 -0.002 0.000 1.167 24 Y CA -1.325 56.762 58.100 -0.022 0.000 1.246 24 Y CB 1.228 39.636 38.460 -0.088 0.000 1.347 24 Y HN 0.347 nan 8.280 nan 0.000 0.515 25 S N 0.527 116.249 115.700 0.037 0.000 2.614 25 S HA 0.859 5.332 4.470 0.005 0.000 0.259 25 S C -1.221 173.456 174.600 0.127 0.000 1.118 25 S CA -0.121 58.060 58.200 -0.031 0.000 1.065 25 S CB 0.548 63.715 63.200 -0.054 0.000 1.121 25 S HN 1.595 nan 8.310 nan 0.000 0.458 26 A N 2.245 125.187 122.820 0.203 0.000 2.606 26 A HA 0.911 5.234 4.320 0.005 0.000 0.293 26 A C -0.296 177.381 177.584 0.155 0.000 1.082 26 A CA -0.898 51.242 52.037 0.172 0.000 0.685 26 A CB 1.331 20.443 19.000 0.188 0.000 1.284 26 A HN 1.091 nan 8.150 nan 0.000 0.408 27 S N 0.388 116.151 115.700 0.104 0.000 2.586 27 S HA 0.733 5.206 4.470 0.005 0.000 0.274 27 S C 0.806 175.470 174.600 0.105 0.000 1.281 27 S CA 0.231 58.483 58.200 0.086 0.000 1.035 27 S CB 0.983 64.216 63.200 0.055 0.000 0.962 27 S HN 2.586 nan 8.310 nan 0.000 0.512 28 G N 0.827 109.687 108.800 0.099 0.000 2.584 28 G HA2 -0.218 3.745 3.960 0.005 0.000 0.229 28 G HA3 -0.218 3.745 3.960 0.005 0.000 0.229 28 G C -1.243 173.788 174.900 0.218 0.000 1.320 28 G CA -0.351 44.819 45.100 0.116 0.000 0.891 28 G HN 0.735 nan 8.290 nan 0.000 0.573 29 Y N 3.471 123.798 120.300 0.046 0.000 2.575 29 Y HA 0.564 5.117 4.550 0.004 0.000 0.326 29 Y C -1.434 174.485 175.900 0.032 0.000 0.979 29 Y CA -2.461 55.669 58.100 0.049 0.000 1.286 29 Y CB 0.873 39.339 38.460 0.010 0.000 1.093 29 Y HN 0.592 nan 8.280 nan 0.000 0.501 30 P HA 0.523 nan 4.420 nan 0.000 0.281 30 P C -1.238 175.936 177.300 -0.210 0.000 1.264 30 P CA -0.596 62.462 63.100 -0.070 0.000 0.824 30 P CB 1.921 33.550 31.700 -0.119 0.000 1.092 31 A N 2.140 124.834 122.820 -0.209 0.000 2.301 31 A HA 0.550 4.873 4.320 0.005 0.000 0.298 31 A C -0.080 177.129 177.584 -0.625 0.000 1.185 31 A CA -0.627 51.184 52.037 -0.376 0.000 0.830 31 A CB -0.157 18.674 19.000 -0.282 0.000 1.112 31 A HN 0.506 nan 8.150 nan 0.000 0.508 32 L N 1.816 122.456 121.223 -0.972 0.000 2.334 32 L HA 0.757 5.100 4.340 0.005 0.000 0.275 32 L C -0.848 175.380 176.870 -1.069 0.000 1.036 32 L CA -0.267 53.871 54.840 -1.169 0.000 0.807 32 L CB 1.356 42.190 42.059 -2.042 0.000 1.231 32 L HN 0.713 nan 8.230 nan 0.000 0.438 33 F N -0.672 119.068 119.950 -0.349 0.000 2.664 33 F HA 0.533 5.063 4.527 0.004 0.000 0.317 33 F C -1.096 174.700 175.800 -0.006 0.000 1.108 33 F CA -0.943 57.068 58.000 0.018 0.000 0.957 33 F CB 1.481 40.531 39.000 0.085 0.000 1.365 33 F HN 0.250 nan 8.300 nan 0.000 0.475 34 W N 0.507 121.868 121.300 0.101 0.000 2.998 34 W HA 0.657 5.318 4.660 0.003 0.000 0.335 34 W C -1.672 174.754 176.519 -0.155 0.000 1.110 34 W CA -0.501 56.791 57.345 -0.089 0.000 1.230 34 W CB 1.702 30.846 29.460 -0.528 0.000 1.405 34 W HN 0.244 nan 8.180 nan 0.000 0.493 35 Y N 1.510 121.897 120.300 0.145 0.000 2.536 35 Y HA 0.713 5.265 4.550 0.004 0.000 0.347 35 Y C -0.141 175.758 175.900 -0.002 0.000 1.000 35 Y CA -1.474 56.672 58.100 0.076 0.000 1.051 35 Y CB 1.852 40.467 38.460 0.258 0.000 1.259 35 Y HN 0.036 nan 8.280 nan 0.000 0.468 36 V N 1.611 121.468 119.914 -0.095 0.000 2.604 36 V HA 0.481 4.604 4.120 0.005 0.000 0.305 36 V C -0.896 174.933 176.094 -0.442 0.000 1.043 36 V CA -1.089 60.881 62.300 -0.551 0.000 0.888 36 V CB 1.704 32.997 31.823 -0.884 0.000 0.995 36 V HN 0.722 nan 8.190 nan 0.000 0.429 37 Q N 2.764 122.265 119.800 -0.500 0.000 2.454 37 Q HA 0.460 4.803 4.340 0.005 0.000 0.255 37 Q C -1.557 174.244 176.000 -0.331 0.000 1.034 37 Q CA -0.524 55.124 55.803 -0.257 0.000 0.736 37 Q CB 0.791 29.517 28.738 -0.020 0.000 1.210 37 Q HN 0.722 nan 8.270 nan 0.000 0.500 38 Y N 2.838 123.085 120.300 -0.088 0.000 2.379 38 Y HA 0.235 4.788 4.550 0.005 0.000 0.337 38 Y C -1.802 174.076 175.900 -0.037 0.000 1.238 38 Y CA -1.922 56.137 58.100 -0.068 0.000 1.405 38 Y CB 0.014 38.452 38.460 -0.036 0.000 1.310 38 Y HN 0.568 nan 8.280 nan 0.000 0.569 39 P HA 0.069 nan 4.420 nan 0.000 0.262 39 P C 0.494 177.836 177.300 0.070 0.000 1.182 39 P CA 1.629 64.774 63.100 0.076 0.000 0.761 39 P CB 0.348 32.088 31.700 0.066 0.000 0.795 40 G N 1.555 110.383 108.800 0.046 0.000 2.143 40 G HA2 -0.227 3.736 3.960 0.005 0.000 0.249 40 G HA3 -0.227 3.736 3.960 0.005 0.000 0.249 40 G C -0.075 174.851 174.900 0.043 0.000 0.981 40 G CA -0.073 45.049 45.100 0.037 0.000 0.665 40 G HN 0.555 nan 8.290 nan 0.000 0.528 41 E N -1.298 118.935 120.200 0.055 0.000 2.445 41 E HA 0.616 4.968 4.350 0.005 0.000 0.273 41 E C 0.599 177.223 176.600 0.040 0.000 0.961 41 E CA -0.635 55.800 56.400 0.059 0.000 0.807 41 E CB 1.215 30.979 29.700 0.108 0.000 1.362 41 E HN 0.426 nan 8.360 nan 0.000 0.453 42 G N 0.636 109.459 108.800 0.038 0.000 2.547 42 G HA2 0.448 4.411 3.960 0.005 0.000 0.291 42 G HA3 0.448 4.411 3.960 0.005 0.000 0.291 42 G C -2.514 172.408 174.900 0.037 0.000 1.211 42 G CA -1.137 43.973 45.100 0.016 0.000 0.950 42 G HN 0.166 nan 8.290 nan 0.000 0.504 43 P HA 0.186 nan 4.420 nan 0.000 0.271 43 P C -0.591 176.847 177.300 0.230 0.000 1.218 43 P CA -0.003 63.162 63.100 0.109 0.000 0.780 43 P CB 0.785 32.471 31.700 -0.024 0.000 0.901 44 Q N 2.018 121.962 119.800 0.240 0.000 2.397 44 Q HA 0.467 4.810 4.340 0.005 0.000 0.275 44 Q C -1.115 174.834 176.000 -0.085 0.000 1.090 44 Q CA -0.982 54.930 55.803 0.181 0.000 0.809 44 Q CB 1.049 29.860 28.738 0.122 0.000 1.362 44 Q HN 0.227 nan 8.270 nan 0.000 0.431 45 F N 2.631 122.299 119.950 -0.470 0.000 2.608 45 F HA -0.004 4.527 4.527 0.006 0.000 0.380 45 F C -0.065 175.515 175.800 -0.366 0.000 1.083 45 F CA 0.087 57.587 58.000 -0.834 0.000 1.266 45 F CB 0.768 39.495 39.000 -0.455 0.000 1.076 45 F HN 0.756 nan 8.300 nan 0.000 0.574 46 L N 7.055 127.659 121.223 -1.033 0.000 2.435 46 L HA 0.432 4.775 4.340 0.005 0.000 0.195 46 L C -0.681 175.750 176.870 -0.731 0.000 1.072 46 L CA 0.911 55.351 54.840 -0.668 0.000 0.833 46 L CB -0.156 41.518 42.059 -0.642 0.000 1.081 46 L HN 0.674 nan 8.230 nan 0.000 0.485 47 F N -2.188 117.171 119.950 -0.984 0.000 2.878 47 F HA 0.537 5.066 4.527 0.003 0.000 0.322 47 F C -0.714 174.941 175.800 -0.242 0.000 1.154 47 F CA -1.637 56.033 58.000 -0.550 0.000 0.896 47 F CB 0.525 39.475 39.000 -0.083 0.000 1.313 47 F HN -0.057 nan 8.300 nan 0.000 0.451 48 R N 1.440 122.216 120.500 0.460 0.000 2.836 48 R HA 0.950 5.293 4.340 0.005 0.000 0.269 48 R C -2.070 174.317 176.300 0.145 0.000 1.010 48 R CA -0.878 55.315 56.100 0.155 0.000 0.930 48 R CB 2.308 32.662 30.300 0.091 0.000 1.218 48 R HN 1.578 nan 8.270 nan 0.000 0.473 49 A N 1.232 123.991 122.820 -0.103 0.000 2.476 49 A HA 0.301 4.624 4.320 0.005 0.000 0.280 49 A C 0.013 177.562 177.584 -0.058 0.000 1.081 49 A CA -0.494 51.562 52.037 0.031 0.000 0.753 49 A CB 1.447 20.614 19.000 0.278 0.000 1.248 49 A HN 0.850 nan 8.150 nan 0.000 0.424 50 S N 1.713 117.354 115.700 -0.099 0.000 2.406 50 S HA 0.074 4.546 4.470 0.005 0.000 0.224 50 S C 0.998 175.291 174.600 -0.513 0.000 1.030 50 S CA 0.596 58.665 58.200 -0.218 0.000 0.958 50 S CB -0.117 62.976 63.200 -0.179 0.000 0.811 50 S HN 0.943 nan 8.310 nan 0.000 0.489 51 R N 1.371 121.535 120.500 -0.559 0.000 2.888 51 R HA 0.459 4.802 4.340 0.005 0.000 0.266 51 R C -1.595 174.160 176.300 -0.908 0.000 1.020 51 R CA -0.705 54.882 56.100 -0.856 0.000 0.963 51 R CB -0.086 30.027 30.300 -0.311 0.000 1.197 51 R HN 0.026 nan 8.270 nan 0.000 0.481 52 D N 1.202 121.182 120.400 -0.699 0.000 2.571 52 D HA -0.035 4.608 4.640 0.005 0.000 0.231 52 D C 0.032 176.268 176.300 -0.107 0.000 1.133 52 D CA 1.295 55.090 54.000 -0.343 0.000 0.862 52 D CB 0.454 41.244 40.800 -0.016 0.000 1.179 52 D HN 0.624 nan 8.370 nan 0.000 0.474 53 K N -0.037 120.389 120.400 0.043 0.000 3.547 53 K HA -0.250 4.072 4.320 0.005 0.000 0.309 53 K C 0.200 176.846 176.600 0.076 0.000 1.324 53 K CA 1.105 57.440 56.287 0.080 0.000 0.988 53 K CB -0.998 31.529 32.500 0.045 0.000 1.261 53 K HN 0.657 nan 8.250 nan 0.000 0.444 54 E N 1.822 122.059 120.200 0.062 0.000 2.398 54 E HA 0.087 4.440 4.350 0.005 0.000 0.263 54 E C -0.527 176.150 176.600 0.129 0.000 1.046 54 E CA 0.139 56.578 56.400 0.065 0.000 0.908 54 E CB 0.704 30.421 29.700 0.029 0.000 0.963 54 E HN 0.086 nan 8.360 nan 0.000 0.431 55 K N 2.649 123.081 120.400 0.053 0.000 2.535 55 K HA 0.365 4.688 4.320 0.005 0.000 0.253 55 K C -0.667 175.863 176.600 -0.118 0.000 0.953 55 K CA -0.551 55.732 56.287 -0.007 0.000 0.863 55 K CB 1.343 33.825 32.500 -0.029 0.000 1.111 55 K HN 0.600 nan 8.250 nan 0.000 0.431 56 G N 1.443 110.088 108.800 -0.259 0.000 2.476 56 G HA2 0.491 4.454 3.960 0.005 0.000 0.286 56 G HA3 0.491 4.454 3.960 0.005 0.000 0.286 56 G C -0.902 173.403 174.900 -0.992 0.000 1.177 56 G CA -0.434 44.337 45.100 -0.549 0.000 0.870 56 G HN 0.624 nan 8.290 nan 0.000 0.528 57 S N -1.452 113.852 115.700 -0.660 0.000 2.547 57 S HA 0.792 5.265 4.470 0.005 0.000 0.270 57 S C -0.824 173.806 174.600 0.050 0.000 1.150 57 S CA -0.638 57.348 58.200 -0.356 0.000 0.850 57 S CB 1.888 64.981 63.200 -0.179 0.000 1.118 57 S HN 1.540 nan 8.310 nan 0.000 0.461 58 S N 0.453 116.292 115.700 0.232 0.000 0.000 58 S HA 0.430 4.903 4.470 0.005 0.000 0.000 58 S C -0.647 174.164 174.600 0.351 0.000 0.000 58 S CA -0.645 57.727 58.200 0.287 0.000 0.000 58 S CB 0.653 64.060 63.200 0.346 0.000 0.000 58 S HN 1.054 nan 8.310 nan 0.000 0.000 59 R N 2.390 123.048 120.500 0.263 0.000 3.627 59 R HA -0.222 4.121 4.340 0.005 0.000 0.281 59 R C 1.096 177.486 176.300 0.150 0.000 1.140 59 R CA 1.124 57.383 56.100 0.265 0.000 0.761 59 R CB -2.235 28.307 30.300 0.404 0.000 1.181 59 R HN 1.944 nan 8.270 nan 0.000 0.472 60 G N -1.282 107.553 108.800 0.058 0.000 2.148 60 G HA2 -0.339 3.624 3.960 0.005 0.000 0.254 60 G HA3 -0.339 3.624 3.960 0.005 0.000 0.254 60 G C 0.029 174.788 174.900 -0.234 0.000 0.981 60 G CA 0.407 45.438 45.100 -0.115 0.000 0.670 60 G HN 0.325 nan 8.290 nan 0.000 0.528 61 F N 1.096 121.055 119.950 0.014 0.000 2.432 61 F HA 0.672 5.201 4.527 0.003 0.000 0.329 61 F C 0.652 176.426 175.800 -0.044 0.000 1.076 61 F CA -0.254 57.744 58.000 -0.004 0.000 1.018 61 F CB 1.532 40.586 39.000 0.090 0.000 1.201 61 F HN 0.369 nan 8.300 nan 0.000 0.489 62 E N 0.981 121.218 120.200 0.062 0.000 2.380 62 E HA 0.777 5.130 4.350 0.005 0.000 0.281 62 E C -2.015 174.449 176.600 -0.227 0.000 0.999 62 E CA -1.374 54.885 56.400 -0.235 0.000 0.800 62 E CB 1.886 31.475 29.700 -0.184 0.000 1.228 62 E HN 0.642 nan 8.360 nan 0.000 0.436 63 A N 1.606 124.189 122.820 -0.395 0.000 2.422 63 A HA 0.653 4.975 4.320 0.005 0.000 0.302 63 A C -0.845 176.609 177.584 -0.216 0.000 1.041 63 A CA -0.715 51.092 52.037 -0.384 0.000 0.708 63 A CB 2.051 20.553 19.000 -0.829 0.000 1.257 63 A HN 0.460 nan 8.150 nan 0.000 0.414 64 T N 2.291 116.822 114.554 -0.038 0.000 2.749 64 T HA 0.347 4.700 4.350 0.005 0.000 0.287 64 T C -0.664 174.234 174.700 0.331 0.000 0.970 64 T CA 0.119 62.301 62.100 0.136 0.000 0.980 64 T CB 0.154 69.081 68.868 0.099 0.000 0.924 64 T HN 0.428 nan 8.240 nan 0.000 0.456 65 Y N 4.574 125.063 120.300 0.314 0.000 2.677 65 Y HA 0.139 4.692 4.550 0.005 0.000 0.335 65 Y C 0.534 176.549 175.900 0.193 0.000 1.162 65 Y CA -0.560 57.713 58.100 0.288 0.000 1.483 65 Y CB -0.003 38.522 38.460 0.107 0.000 1.209 65 Y HN 0.495 nan 8.280 nan 0.000 0.528 66 N N 6.323 125.317 118.700 0.490 0.000 2.706 66 N HA 0.089 4.831 4.740 0.005 0.000 0.240 66 N C 0.782 176.538 175.510 0.409 0.000 1.039 66 N CA -0.209 53.050 53.050 0.349 0.000 0.888 66 N CB 0.727 39.329 38.487 0.191 0.000 1.128 66 N HN 0.634 nan 8.380 nan 0.000 0.512 67 K N 1.766 122.432 120.400 0.443 0.000 2.147 67 K HA -0.069 4.254 4.320 0.005 0.000 0.205 67 K C 0.732 177.465 176.600 0.221 0.000 1.049 67 K CA 1.242 57.782 56.287 0.422 0.000 0.936 67 K CB 0.488 33.181 32.500 0.322 0.000 0.722 67 K HN 0.554 nan 8.250 nan 0.000 0.446 68 E N -0.095 120.195 120.200 0.150 0.000 2.028 68 E HA -0.081 4.272 4.350 0.005 0.000 0.190 68 E C 1.783 178.416 176.600 0.054 0.000 0.984 68 E CA 1.080 57.530 56.400 0.082 0.000 0.800 68 E CB -0.207 29.535 29.700 0.069 0.000 0.758 68 E HN 0.262 nan 8.360 nan 0.000 0.448 69 A N 1.082 123.943 122.820 0.069 0.000 2.208 69 A HA -0.003 4.320 4.320 0.005 0.000 0.209 69 A C 0.728 178.306 177.584 -0.011 0.000 1.161 69 A CA 1.123 53.186 52.037 0.044 0.000 0.782 69 A CB -0.648 18.398 19.000 0.076 0.000 0.816 69 A HN 0.288 nan 8.150 nan 0.000 0.477 70 T N -0.934 113.607 114.554 -0.021 0.000 3.704 70 T HA -0.140 4.212 4.350 0.005 0.000 0.388 70 T C 0.072 174.710 174.700 -0.104 0.000 0.763 70 T CA 0.633 62.578 62.100 -0.258 0.000 2.005 70 T CB -2.946 65.465 68.868 -0.763 0.000 1.752 70 T HN 1.834 nan 8.240 nan 0.000 0.747 71 S N -0.237 115.538 115.700 0.126 0.000 2.632 71 S HA 0.845 5.318 4.470 0.005 0.000 0.289 71 S C -0.910 173.784 174.600 0.156 0.000 1.115 71 S CA -1.150 57.078 58.200 0.047 0.000 0.889 71 S CB 2.304 65.320 63.200 -0.307 0.000 1.116 71 S HN 0.947 nan 8.310 nan 0.000 0.486 72 F N 1.487 121.394 119.950 -0.073 0.000 2.577 72 F HA 0.362 4.892 4.527 0.005 0.000 0.359 72 F C -0.536 175.486 175.800 0.369 0.000 1.535 72 F CA -0.555 57.493 58.000 0.081 0.000 1.093 72 F CB 0.086 39.105 39.000 0.031 0.000 1.613 72 F HN 0.844 nan 8.300 nan 0.000 0.558 73 H N 1.969 121.169 119.070 0.216 0.000 3.004 73 H HA 0.235 4.796 4.556 0.008 0.000 0.316 73 H C -0.141 175.090 175.328 -0.161 0.000 1.014 73 H CA -0.460 55.628 56.048 0.068 0.000 1.454 73 H CB 1.077 30.818 29.762 -0.036 0.000 1.472 73 H HN 0.335 nan 8.280 nan 0.000 0.571 74 L N 3.638 124.715 121.223 -0.244 0.000 2.349 74 L HA 0.184 4.527 4.340 0.005 0.000 0.275 74 L C -0.569 176.047 176.870 -0.423 0.000 1.115 74 L CA 0.203 54.658 54.840 -0.642 0.000 0.820 74 L CB 0.733 41.887 42.059 -1.508 0.000 1.135 74 L HN 0.688 nan 8.230 nan 0.000 0.445 75 Q N 4.651 124.283 119.800 -0.280 0.000 2.345 75 Q HA 0.467 4.810 4.340 0.005 0.000 0.275 75 Q C -1.482 174.401 176.000 -0.194 0.000 1.063 75 Q CA -0.949 54.688 55.803 -0.276 0.000 0.819 75 Q CB 2.810 31.495 28.738 -0.089 0.000 1.356 75 Q HN 0.514 nan 8.270 nan 0.000 0.418 76 K N 0.405 120.625 120.400 -0.300 0.000 2.535 76 K HA 0.540 4.863 4.320 0.005 0.000 0.250 76 K C -0.048 176.492 176.600 -0.099 0.000 0.948 76 K CA -0.083 56.023 56.287 -0.302 0.000 0.796 76 K CB 1.468 33.585 32.500 -0.638 0.000 1.216 76 K HN 0.734 nan 8.250 nan 0.000 0.432 77 A N 2.143 124.988 122.820 0.043 0.000 1.902 77 A HA -0.061 4.262 4.320 0.005 0.000 0.217 77 A C 0.362 177.994 177.584 0.080 0.000 1.181 77 A CA 1.754 53.893 52.037 0.170 0.000 0.623 77 A CB -0.241 18.784 19.000 0.042 0.000 0.818 77 A HN 0.650 nan 8.150 nan 0.000 0.443 78 S N -1.071 114.604 115.700 -0.042 0.000 2.652 78 S HA 0.542 5.015 4.470 0.005 0.000 0.252 78 S C -0.634 173.898 174.600 -0.114 0.000 1.219 78 S CA -0.677 57.490 58.200 -0.055 0.000 1.151 78 S CB 0.777 63.952 63.200 -0.042 0.000 1.080 78 S HN 0.232 nan 8.310 nan 0.000 0.481 79 V N 3.109 122.954 119.914 -0.116 0.000 2.999 79 V HA 0.259 4.382 4.120 0.005 0.000 0.307 79 V C 0.287 176.342 176.094 -0.064 0.000 1.084 79 V CA 0.510 62.736 62.300 -0.124 0.000 1.155 79 V CB 1.446 33.205 31.823 -0.106 0.000 0.975 79 V HN 0.949 nan 8.190 nan 0.000 0.490 80 Q N 2.280 122.058 119.800 -0.035 0.000 2.451 80 Q HA 0.296 4.639 4.340 0.005 0.000 0.281 80 Q C 0.569 176.590 176.000 0.035 0.000 1.099 80 Q CA -0.764 55.038 55.803 -0.002 0.000 0.806 80 Q CB 1.912 30.647 28.738 -0.005 0.000 1.419 80 Q HN 0.766 nan 8.270 nan 0.000 0.427 81 E N 0.301 120.520 120.200 0.031 0.000 2.130 81 E HA -0.187 4.166 4.350 0.005 0.000 0.196 81 E C 1.529 178.170 176.600 0.068 0.000 0.998 81 E CA 1.985 58.412 56.400 0.044 0.000 0.806 81 E CB 0.174 29.891 29.700 0.028 0.000 0.738 81 E HN 0.686 nan 8.360 nan 0.000 0.459 82 S N 0.704 116.444 115.700 0.065 0.000 2.474 82 S HA -0.105 4.368 4.470 0.005 0.000 0.235 82 S C 1.242 175.946 174.600 0.174 0.000 0.997 82 S CA 0.764 59.008 58.200 0.074 0.000 0.949 82 S CB 0.029 63.247 63.200 0.031 0.000 0.766 82 S HN 0.083 nan 8.310 nan 0.000 0.517 83 D N 2.093 122.626 120.400 0.221 0.000 2.363 83 D HA 0.083 4.726 4.640 0.005 0.000 0.220 83 D C -0.042 176.485 176.300 0.379 0.000 0.994 83 D CA 0.292 54.521 54.000 0.382 0.000 0.890 83 D CB -0.177 40.829 40.800 0.343 0.000 0.906 83 D HN 0.365 nan 8.370 nan 0.000 0.530 84 S N 0.761 116.609 115.700 0.246 0.000 2.555 84 S HA 0.397 4.870 4.470 0.005 0.000 0.293 84 S C 0.385 175.093 174.600 0.180 0.000 1.248 84 S CA -0.223 58.093 58.200 0.194 0.000 1.096 84 S CB 0.832 64.106 63.200 0.123 0.000 0.881 84 S HN 0.350 nan 8.310 nan 0.000 0.498 85 A N 3.218 126.106 122.820 0.114 0.000 2.456 85 A HA 0.633 4.956 4.320 0.005 0.000 0.294 85 A C -1.368 176.076 177.584 -0.234 0.000 1.057 85 A CA -0.762 51.185 52.037 -0.149 0.000 0.623 85 A CB 0.592 19.293 19.000 -0.498 0.000 1.338 85 A HN 0.520 nan 8.150 nan 0.000 0.464 86 V N 0.736 120.401 119.914 -0.415 0.000 2.427 86 V HA 0.541 4.664 4.120 0.005 0.000 0.286 86 V C -1.346 174.340 176.094 -0.681 0.000 1.034 86 V CA -0.165 61.901 62.300 -0.390 0.000 0.893 86 V CB 0.925 32.521 31.823 -0.379 0.000 0.982 86 V HN 0.652 nan 8.190 nan 0.000 0.452 87 Y N 4.086 124.202 120.300 -0.307 0.000 2.335 87 Y HA 0.638 5.192 4.550 0.007 0.000 0.338 87 Y C -0.391 175.513 175.900 0.007 0.000 0.977 87 Y CA -0.715 57.330 58.100 -0.093 0.000 1.114 87 Y CB 1.301 39.742 38.460 -0.033 0.000 1.182 87 Y HN 0.524 nan 8.280 nan 0.000 0.463 88 Y N 1.064 121.600 120.300 0.393 0.000 2.487 88 Y HA 0.552 5.105 4.550 0.006 0.000 0.337 88 Y C -0.133 175.654 175.900 -0.189 0.000 1.076 88 Y CA -1.138 57.080 58.100 0.197 0.000 1.115 88 Y CB 1.540 40.197 38.460 0.329 0.000 1.235 88 Y HN 0.586 nan 8.280 nan 0.000 0.468 89 c N 2.660 121.033 118.600 -0.377 0.000 2.351 89 c HA 0.937 5.510 4.570 0.005 0.000 0.326 89 c C -0.050 173.773 174.090 -0.445 0.000 1.272 89 c CA -0.272 55.536 56.329 -0.867 0.000 1.650 89 c CB -1.137 40.793 42.510 -0.967 0.000 2.257 89 c HN 0.897 nan 8.230 nan 0.000 0.505 90 A N 5.263 127.810 122.820 -0.455 0.000 2.387 90 A HA 0.943 5.266 4.320 0.005 0.000 0.303 90 A C -1.428 175.993 177.584 -0.272 0.000 1.145 90 A CA -0.666 51.020 52.037 -0.584 0.000 0.801 90 A CB 1.277 19.693 19.000 -0.974 0.000 1.342 90 A HN 1.179 nan 8.150 nan 0.000 0.440 91 L N 0.227 121.294 121.223 -0.260 0.000 2.482 91 L HA 0.726 5.069 4.340 0.005 0.000 0.263 91 L C -0.906 175.923 176.870 -0.068 0.000 0.957 91 L CA -0.210 54.545 54.840 -0.142 0.000 0.836 91 L CB 2.177 44.126 42.059 -0.184 0.000 1.324 91 L HN 0.759 nan 8.230 nan 0.000 0.406 92 S N 2.824 118.563 115.700 0.064 0.000 2.707 92 S HA 0.748 5.221 4.470 0.005 0.000 0.303 92 S C -0.093 174.527 174.600 0.034 0.000 1.132 92 S CA 0.034 58.272 58.200 0.064 0.000 1.046 92 S CB 1.254 64.575 63.200 0.202 0.000 1.004 92 S HN 0.965 nan 8.310 nan 0.000 0.483 97 N N 0.346 119.065 118.700 0.031 0.000 6.114 97 N HA -0.297 4.445 4.740 0.005 0.000 0.393 97 N C 0.983 176.501 175.510 0.013 0.000 0.998 97 N CA 1.452 54.520 53.050 0.030 0.000 2.178 97 N CB -0.268 38.233 38.487 0.023 0.000 0.678 97 N HN 0.636 nan 8.380 nan 0.000 0.598 98 N N -0.373 118.330 118.700 0.004 0.000 3.269 98 N HA -0.244 4.499 4.740 0.005 0.000 0.207 98 N C -0.019 175.470 175.510 -0.036 0.000 0.452 98 N CA 1.928 54.970 53.050 -0.013 0.000 2.006 98 N CB -0.895 37.585 38.487 -0.010 0.000 1.501 98 N HN 0.750 nan 8.380 nan 0.000 0.369 99 K N 1.496 121.875 120.400 -0.036 0.000 2.412 99 K HA 0.258 4.581 4.320 0.005 0.000 0.281 99 K C -0.815 175.730 176.600 -0.092 0.000 1.027 99 K CA 0.058 56.313 56.287 -0.053 0.000 0.989 99 K CB 0.111 32.590 32.500 -0.035 0.000 0.935 99 K HN 0.260 nan 8.250 nan 0.000 0.475 100 L N 3.457 124.597 121.223 -0.139 0.000 2.322 100 L HA 0.319 4.662 4.340 0.005 0.000 0.281 100 L C -0.404 176.328 176.870 -0.230 0.000 1.014 100 L CA -0.016 54.658 54.840 -0.276 0.000 0.815 100 L CB 2.109 43.887 42.059 -0.469 0.000 1.247 100 L HN 0.605 nan 8.230 nan 0.000 0.421 101 T N 3.722 118.108 114.554 -0.281 0.000 2.779 101 T HA 0.554 4.907 4.350 0.005 0.000 0.280 101 T C -0.575 173.941 174.700 -0.307 0.000 0.987 101 T CA -0.164 61.835 62.100 -0.168 0.000 0.966 101 T CB 0.342 69.150 68.868 -0.099 0.000 0.933 101 T HN 0.060 nan 8.240 nan 0.000 0.442 102 F N 1.374 121.225 119.950 -0.167 0.000 2.422 102 F HA 0.614 5.144 4.527 0.004 0.000 0.333 102 F C 1.230 176.982 175.800 -0.080 0.000 1.095 102 F CA -0.478 57.418 58.000 -0.174 0.000 1.038 102 F CB 1.239 40.060 39.000 -0.298 0.000 1.156 102 F HN 0.675 nan 8.300 nan 0.000 0.483 103 G N 0.498 109.398 108.800 0.166 0.000 2.621 103 G HA2 0.407 4.370 3.960 0.005 0.000 0.271 103 G HA3 0.407 4.370 3.960 0.005 0.000 0.271 103 G C 0.628 175.680 174.900 0.254 0.000 1.236 103 G CA -0.116 45.072 45.100 0.147 0.000 0.958 103 G HN 0.854 nan 8.290 nan 0.000 0.512 104 A N -1.407 121.531 122.820 0.195 0.000 2.119 104 A HA 0.524 4.847 4.320 0.005 0.000 0.216 104 A C 1.475 179.216 177.584 0.261 0.000 1.152 104 A CA 1.536 53.695 52.037 0.203 0.000 0.708 104 A CB -0.840 18.230 19.000 0.116 0.000 0.805 104 A HN 2.554 nan 8.150 nan 0.000 0.460 105 G N -2.431 106.482 108.800 0.188 0.000 2.675 105 G HA2 0.170 4.132 3.960 0.005 0.000 0.686 105 G HA3 0.170 4.132 3.960 0.005 0.000 0.686 105 G C -0.545 174.334 174.900 -0.034 0.000 1.215 105 G CA -0.402 44.628 45.100 -0.117 0.000 0.777 105 G HN 0.735 nan 8.290 nan 0.000 0.638 106 T N 2.492 117.031 114.554 -0.026 0.000 2.879 106 T HA 0.526 4.879 4.350 0.005 0.000 0.290 106 T C -0.092 174.634 174.700 0.043 0.000 0.993 106 T CA -0.784 61.345 62.100 0.049 0.000 0.975 106 T CB 1.857 70.796 68.868 0.118 0.000 0.981 106 T HN 0.573 nan 8.240 nan 0.000 0.439 107 K N 3.532 123.948 120.400 0.026 0.000 2.310 107 K HA 0.284 4.607 4.320 0.005 0.000 0.290 107 K C -0.677 175.964 176.600 0.069 0.000 1.077 107 K CA -0.426 55.881 56.287 0.033 0.000 0.922 107 K CB 0.270 32.779 32.500 0.015 0.000 1.057 107 K HN 0.600 nan 8.250 nan 0.000 0.479 108 L N 4.279 125.583 121.223 0.135 0.000 2.257 108 L HA 0.271 4.614 4.340 0.005 0.000 0.290 108 L C -0.595 176.337 176.870 0.103 0.000 1.044 108 L CA -0.122 54.788 54.840 0.116 0.000 0.810 108 L CB 1.209 43.378 42.059 0.184 0.000 1.193 108 L HN 0.485 nan 8.230 nan 0.000 0.425 109 T N 5.645 120.233 114.554 0.057 0.000 2.842 109 T HA 0.443 4.796 4.350 0.005 0.000 0.308 109 T C 0.177 174.900 174.700 0.038 0.000 1.041 109 T CA -0.460 61.670 62.100 0.049 0.000 0.964 109 T CB 0.691 69.579 68.868 0.034 0.000 0.972 109 T HN 0.240 nan 8.240 nan 0.000 0.460 110 I N 2.530 123.129 120.570 0.048 0.000 2.834 110 I HA 0.577 4.750 4.170 0.005 0.000 0.305 110 I C 0.396 176.528 176.117 0.026 0.000 1.008 110 I CA -0.949 60.371 61.300 0.033 0.000 1.273 110 I CB 0.844 38.869 38.000 0.043 0.000 1.432 110 I HN 0.330 nan 8.210 nan 0.000 0.557 111 K N 4.016 124.426 120.400 0.017 0.000 2.426 111 K HA 0.608 4.931 4.320 0.005 0.000 0.251 111 K C -2.560 174.046 176.600 0.011 0.000 0.941 111 K CA -1.693 54.602 56.287 0.014 0.000 0.808 111 K CB 2.396 34.902 32.500 0.010 0.000 1.265 111 K HN 0.263 nan 8.250 nan 0.000 0.432 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P CA 0.000 63.105 63.100 0.007 0.000 0.800 112 P CB 0.000 31.705 31.700 0.008 0.000 0.726