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 2z35_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSVTQTGGQV ALSEEDFLTI HcNYSASGYP ALFWYVQYPG EGPQFLFRAS DATA SEQUENCE RDKEKGSSRX GFEATYNKEA TSFHLQKASV QESDSAVYYc ALSXXXXENY DATA SEQUENCE NEKITFGAGT KLTIKP 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 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.012 54.000 0.019 0.000 0.868 1 D CB 0.000 40.806 40.800 0.011 0.000 0.688 2 S N -0.850 114.876 115.700 0.044 0.000 2.541 2 S HA 0.785 5.253 4.470 -0.004 0.000 0.271 2 S C -1.317 173.327 174.600 0.073 0.000 1.133 2 S CA -0.645 57.584 58.200 0.048 0.000 0.876 2 S CB 1.889 65.117 63.200 0.047 0.000 1.105 2 S HN 0.288 nan 8.310 nan 0.000 0.470 3 V N 1.843 121.794 119.914 0.062 0.000 2.638 3 V HA 0.681 4.799 4.120 -0.004 0.000 0.306 3 V C -0.533 175.611 176.094 0.084 0.000 1.052 3 V CA -0.434 61.912 62.300 0.076 0.000 0.885 3 V CB 2.173 34.002 31.823 0.009 0.000 0.999 3 V HN 1.071 nan 8.190 nan 0.000 0.424 4 T N 4.316 118.933 114.554 0.105 0.000 2.792 4 T HA 0.473 4.820 4.350 -0.004 0.000 0.280 4 T C -0.531 174.253 174.700 0.140 0.000 0.990 4 T CA -0.451 61.712 62.100 0.106 0.000 0.960 4 T CB 1.440 70.362 68.868 0.089 0.000 0.939 4 T HN 0.650 nan 8.240 nan 0.000 0.439 5 Q N 1.483 121.365 119.800 0.137 0.000 2.508 5 Q HA 0.233 4.571 4.340 -0.004 0.000 0.247 5 Q C 1.084 177.173 176.000 0.148 0.000 1.047 5 Q CA -0.265 55.644 55.803 0.176 0.000 0.783 5 Q CB 1.128 29.968 28.738 0.171 0.000 1.172 5 Q HN 0.770 nan 8.270 nan 0.000 0.515 6 T N 1.037 115.686 114.554 0.159 0.000 2.918 6 T HA -0.098 4.249 4.350 -0.004 0.000 0.271 6 T C 0.649 175.419 174.700 0.116 0.000 1.104 6 T CA 1.378 63.549 62.100 0.118 0.000 1.114 6 T CB 0.029 68.953 68.868 0.093 0.000 0.855 6 T HN 0.623 nan 8.240 nan 0.000 0.518 7 G N -1.067 107.814 108.800 0.135 0.000 2.437 7 G HA2 0.536 4.493 3.960 -0.004 0.000 0.315 7 G HA3 0.536 4.493 3.960 -0.004 0.000 0.315 7 G C 0.855 175.801 174.900 0.076 0.000 1.210 7 G CA -0.063 45.096 45.100 0.099 0.000 0.943 7 G HN 0.228 nan 8.290 nan 0.000 0.471 8 G N 1.430 110.262 108.800 0.054 0.000 2.441 8 G HA2 0.239 4.197 3.960 -0.004 0.000 0.212 8 G HA3 0.239 4.197 3.960 -0.004 0.000 0.212 8 G C 0.630 175.546 174.900 0.026 0.000 1.164 8 G CA 0.392 45.515 45.100 0.038 0.000 0.811 8 G HN 0.730 nan 8.290 nan 0.000 0.535 9 Q N -0.797 119.020 119.800 0.029 0.000 2.389 9 Q HA 0.699 5.036 4.340 -0.004 0.000 0.277 9 Q C -1.949 174.065 176.000 0.024 0.000 1.082 9 Q CA -0.949 54.869 55.803 0.024 0.000 0.810 9 Q CB 3.149 31.899 28.738 0.021 0.000 1.374 9 Q HN -0.064 nan 8.270 nan 0.000 0.422 10 V N 0.719 120.645 119.914 0.021 0.000 2.567 10 V HA 0.723 4.840 4.120 -0.004 0.000 0.298 10 V C -1.003 175.100 176.094 0.015 0.000 1.047 10 V CA -0.635 61.672 62.300 0.012 0.000 0.880 10 V CB 1.579 33.396 31.823 -0.011 0.000 1.009 10 V HN 0.928 nan 8.190 nan 0.000 0.429 11 A N 6.459 129.288 122.820 0.015 0.000 2.276 11 A HA 0.971 5.288 4.320 -0.004 0.000 0.316 11 A C -0.869 176.723 177.584 0.013 0.000 1.229 11 A CA -0.332 51.715 52.037 0.017 0.000 0.851 11 A CB 0.736 19.746 19.000 0.018 0.000 1.165 11 A HN 0.797 nan 8.150 nan 0.000 0.513 12 L N 1.369 122.601 121.223 0.014 0.000 2.469 12 L HA 0.576 4.914 4.340 -0.004 0.000 0.256 12 L C 0.204 177.081 176.870 0.012 0.000 1.006 12 L CA -0.760 54.085 54.840 0.009 0.000 0.832 12 L CB 2.676 44.733 42.059 -0.003 0.000 1.421 12 L HN 0.817 nan 8.230 nan 0.000 0.410 13 S N -1.033 114.673 115.700 0.010 0.000 2.593 13 S HA 0.452 4.920 4.470 -0.004 0.000 0.297 13 S C -0.459 174.144 174.600 0.005 0.000 1.112 13 S CA -0.929 57.277 58.200 0.009 0.000 1.043 13 S CB 1.487 64.692 63.200 0.009 0.000 1.054 13 S HN 0.577 nan 8.310 nan 0.000 0.516 14 E N 1.364 121.566 120.200 0.004 0.000 2.829 14 E HA -0.091 4.256 4.350 -0.004 0.000 0.264 14 E C 0.138 176.733 176.600 -0.008 0.000 0.922 14 E CA 0.908 57.307 56.400 -0.002 0.000 0.960 14 E CB -0.149 29.550 29.700 -0.001 0.000 0.918 14 E HN 0.813 nan 8.360 nan 0.000 0.497 15 E N 0.102 120.290 120.200 -0.020 0.000 3.916 15 E HA -0.208 4.140 4.350 -0.004 0.000 0.331 15 E C -0.454 176.142 176.600 -0.007 0.000 0.729 15 E CA 0.623 57.010 56.400 -0.022 0.000 1.222 15 E CB -0.569 29.123 29.700 -0.013 0.000 1.633 15 E HN 0.514 nan 8.360 nan 0.000 0.437 16 D N -0.413 119.985 120.400 -0.004 0.000 2.361 16 D HA 0.181 4.819 4.640 -0.004 0.000 0.239 16 D C -0.317 176.002 176.300 0.032 0.000 1.200 16 D CA 0.014 54.030 54.000 0.026 0.000 0.915 16 D CB 0.291 41.103 40.800 0.020 0.000 1.170 16 D HN -0.005 nan 8.370 nan 0.000 0.444 17 F N 1.748 121.660 119.950 -0.064 0.000 2.424 17 F HA 0.307 4.832 4.527 -0.003 0.000 0.356 17 F C -0.613 175.132 175.800 -0.092 0.000 1.110 17 F CA -0.832 57.119 58.000 -0.081 0.000 1.161 17 F CB 0.441 39.400 39.000 -0.070 0.000 1.115 17 F HN 0.077 nan 8.300 nan 0.000 0.507 18 L N 6.134 126.913 121.223 -0.740 0.000 2.309 18 L HA 0.643 4.980 4.340 -0.004 0.000 0.282 18 L C -0.829 175.623 176.870 -0.698 0.000 1.036 18 L CA 0.181 54.691 54.840 -0.550 0.000 0.806 18 L CB 1.772 43.592 42.059 -0.398 0.000 1.220 18 L HN 0.672 nan 8.230 nan 0.000 0.429 19 T N 6.361 120.678 114.554 -0.395 0.000 3.293 19 T HA 0.525 4.873 4.350 -0.004 0.000 0.320 19 T C -0.810 173.659 174.700 -0.385 0.000 0.995 19 T CA -0.176 61.708 62.100 -0.359 0.000 1.041 19 T CB 0.651 69.408 68.868 -0.186 0.000 1.058 19 T HN 0.444 nan 8.240 nan 0.000 0.453 20 I N 3.649 123.992 120.570 -0.379 0.000 2.382 20 I HA 0.347 4.515 4.170 -0.004 0.000 0.286 20 I C 0.101 176.170 176.117 -0.079 0.000 1.002 20 I CA -0.836 60.313 61.300 -0.251 0.000 1.135 20 I CB 1.232 39.084 38.000 -0.247 0.000 1.288 20 I HN 0.657 nan 8.210 nan 0.000 0.448 21 H N 4.289 123.409 119.070 0.083 0.000 2.790 21 H HA 0.217 4.771 4.556 -0.003 0.000 0.358 21 H C -0.371 175.228 175.328 0.451 0.000 1.103 21 H CA 0.270 56.407 56.048 0.148 0.000 1.426 21 H CB 1.113 30.831 29.762 -0.074 0.000 1.424 21 H HN 0.513 nan 8.280 nan 0.000 0.599 22 c N 3.996 123.102 118.600 0.845 0.000 2.599 22 c HA 0.403 4.970 4.570 -0.004 0.000 0.354 22 c C -1.248 173.094 174.090 0.420 0.000 1.092 22 c CA -0.745 55.894 56.329 0.517 0.000 1.280 22 c CB -0.669 42.092 42.510 0.419 0.000 1.829 22 c HN 0.891 nan 8.230 nan 0.000 0.454 23 N N 3.495 122.371 118.700 0.294 0.000 2.292 23 N HA 0.855 5.593 4.740 -0.004 0.000 0.303 23 N C -1.079 174.527 175.510 0.161 0.000 1.140 23 N CA -0.345 52.804 53.050 0.164 0.000 0.788 23 N CB 1.524 40.078 38.487 0.111 0.000 1.361 23 N HN 0.767 nan 8.380 nan 0.000 0.489 24 Y N -2.416 117.890 120.300 0.010 0.000 2.689 24 Y HA 0.799 5.346 4.550 -0.004 0.000 0.333 24 Y C -1.037 174.853 175.900 -0.018 0.000 1.190 24 Y CA -1.210 56.879 58.100 -0.018 0.000 1.063 24 Y CB 1.334 39.756 38.460 -0.063 0.000 1.294 24 Y HN 0.356 nan 8.280 nan 0.000 0.466 25 S N 1.068 116.887 115.700 0.199 0.000 2.733 25 S HA 0.883 5.351 4.470 -0.004 0.000 0.294 25 S C -1.195 173.532 174.600 0.211 0.000 1.149 25 S CA 0.186 58.452 58.200 0.111 0.000 1.034 25 S CB 0.426 63.651 63.200 0.043 0.000 1.015 25 S HN 1.321 nan 8.310 nan 0.000 0.486 26 A N 2.612 125.570 122.820 0.229 0.000 2.483 26 A HA 0.863 5.181 4.320 -0.004 0.000 0.286 26 A C -0.047 177.597 177.584 0.100 0.000 1.207 26 A CA -0.502 51.630 52.037 0.159 0.000 0.764 26 A CB 1.282 20.384 19.000 0.170 0.000 1.341 26 A HN 1.340 nan 8.150 nan 0.000 0.428 27 S N -0.557 115.189 115.700 0.076 0.000 2.312 27 S HA 0.600 5.067 4.470 -0.004 0.000 0.211 27 S C 0.285 174.935 174.600 0.082 0.000 1.315 27 S CA 0.232 58.469 58.200 0.061 0.000 1.267 27 S CB -0.589 62.633 63.200 0.037 0.000 1.072 27 S HN 2.562 nan 8.310 nan 0.000 0.490 28 G N 0.735 109.597 108.800 0.103 0.000 2.347 28 G HA2 0.095 4.053 3.960 -0.004 0.000 0.477 28 G HA3 0.095 4.053 3.960 -0.004 0.000 0.477 28 G C -1.299 173.703 174.900 0.170 0.000 1.349 28 G CA -1.228 43.961 45.100 0.148 0.000 1.000 28 G HN 0.227 nan 8.290 nan 0.000 0.605 29 Y N 1.830 122.222 120.300 0.154 0.000 2.834 29 Y HA 0.348 4.896 4.550 -0.004 0.000 0.355 29 Y C -1.382 174.615 175.900 0.161 0.000 1.287 29 Y CA 0.394 58.583 58.100 0.149 0.000 1.647 29 Y CB 0.363 38.850 38.460 0.045 0.000 1.221 29 Y HN 0.399 nan 8.280 nan 0.000 0.519 30 P HA 0.588 nan 4.420 nan 0.000 0.290 30 P C -1.614 175.809 177.300 0.206 0.000 1.302 30 P CA -0.965 62.239 63.100 0.172 0.000 0.893 30 P CB 1.469 33.154 31.700 -0.025 0.000 1.272 31 A N 0.987 123.885 122.820 0.131 0.000 2.276 31 A HA 0.602 4.920 4.320 -0.004 0.000 0.316 31 A C -0.378 177.186 177.584 -0.033 0.000 1.229 31 A CA -0.634 51.474 52.037 0.118 0.000 0.851 31 A CB -0.292 18.837 19.000 0.215 0.000 1.165 31 A HN 0.441 nan 8.150 nan 0.000 0.513 32 L N 2.185 123.153 121.223 -0.425 0.000 2.350 32 L HA 0.583 4.920 4.340 -0.004 0.000 0.275 32 L C -0.686 175.927 176.870 -0.428 0.000 1.099 32 L CA -0.123 54.283 54.840 -0.722 0.000 0.808 32 L CB 0.686 41.665 42.059 -1.800 0.000 1.149 32 L HN 0.661 nan 8.230 nan 0.000 0.442 33 F N 0.137 119.934 119.950 -0.256 0.000 2.664 33 F HA 0.559 5.083 4.527 -0.005 0.000 0.329 33 F C -0.890 174.842 175.800 -0.113 0.000 1.090 33 F CA -0.839 57.167 58.000 0.010 0.000 0.978 33 F CB 1.810 40.868 39.000 0.096 0.000 1.378 33 F HN 0.292 nan 8.300 nan 0.000 0.495 34 W N 0.785 122.117 121.300 0.055 0.000 3.211 34 W HA 0.550 5.208 4.660 -0.003 0.000 0.335 34 W C -1.773 174.615 176.519 -0.219 0.000 1.113 34 W CA -0.448 56.815 57.345 -0.136 0.000 1.235 34 W CB 1.453 30.530 29.460 -0.638 0.000 1.365 34 W HN 0.210 nan 8.180 nan 0.000 0.476 35 Y N 2.089 122.582 120.300 0.322 0.000 2.509 35 Y HA 0.726 5.273 4.550 -0.004 0.000 0.341 35 Y C 0.006 175.990 175.900 0.140 0.000 1.038 35 Y CA -1.246 56.997 58.100 0.239 0.000 1.089 35 Y CB 1.718 40.379 38.460 0.336 0.000 1.241 35 Y HN -0.029 nan 8.280 nan 0.000 0.468 36 V N 2.511 122.452 119.914 0.045 0.000 2.604 36 V HA 0.444 4.562 4.120 -0.004 0.000 0.305 36 V C -0.847 175.007 176.094 -0.399 0.000 1.043 36 V CA -0.998 61.056 62.300 -0.409 0.000 0.888 36 V CB 1.696 33.153 31.823 -0.612 0.000 0.995 36 V HN 0.735 nan 8.190 nan 0.000 0.429 37 Q N 3.194 122.679 119.800 -0.525 0.000 2.320 37 Q HA 0.492 4.830 4.340 -0.004 0.000 0.268 37 Q C -1.883 173.861 176.000 -0.427 0.000 1.023 37 Q CA -0.550 55.066 55.803 -0.312 0.000 0.744 37 Q CB 1.376 30.114 28.738 0.000 0.000 1.246 37 Q HN 0.705 nan 8.270 nan 0.000 0.462 38 Y N 3.022 123.289 120.300 -0.055 0.000 2.316 38 Y HA 0.371 4.926 4.550 0.008 0.000 0.324 38 Y C -1.892 173.996 175.900 -0.020 0.000 1.267 38 Y CA -2.378 55.693 58.100 -0.048 0.000 1.311 38 Y CB 0.255 38.700 38.460 -0.026 0.000 1.267 38 Y HN 0.600 nan 8.280 nan 0.000 0.516 39 P HA 0.007 nan 4.420 nan 0.000 0.257 39 P C 0.612 177.954 177.300 0.070 0.000 1.162 39 P CA 2.059 65.209 63.100 0.083 0.000 0.762 39 P CB 0.053 31.797 31.700 0.073 0.000 0.753 40 G N 1.942 110.769 108.800 0.046 0.000 2.179 40 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.260 40 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.260 40 G C 0.079 175.001 174.900 0.036 0.000 0.977 40 G CA 0.346 45.467 45.100 0.035 0.000 0.641 40 G HN 0.639 nan 8.290 nan 0.000 0.533 41 E N -0.413 119.817 120.200 0.049 0.000 2.404 41 E HA 0.689 5.037 4.350 -0.004 0.000 0.264 41 E C 0.619 177.234 176.600 0.025 0.000 0.946 41 E CA -0.680 55.748 56.400 0.046 0.000 0.806 41 E CB 0.913 30.663 29.700 0.083 0.000 1.334 41 E HN 0.603 nan 8.360 nan 0.000 0.429 42 G N 0.255 109.066 108.800 0.019 0.000 2.528 42 G HA2 0.458 4.415 3.960 -0.004 0.000 0.289 42 G HA3 0.458 4.415 3.960 -0.004 0.000 0.289 42 G C -2.493 172.410 174.900 0.005 0.000 1.192 42 G CA -1.329 43.763 45.100 -0.014 0.000 0.921 42 G HN 0.277 nan 8.290 nan 0.000 0.512 43 P HA 0.191 nan 4.420 nan 0.000 0.271 43 P C -0.589 176.834 177.300 0.205 0.000 1.216 43 P CA -0.016 63.111 63.100 0.044 0.000 0.776 43 P CB 0.847 32.458 31.700 -0.147 0.000 0.881 44 Q N 2.364 122.334 119.800 0.283 0.000 2.375 44 Q HA 0.460 4.798 4.340 -0.004 0.000 0.271 44 Q C -1.030 175.145 176.000 0.292 0.000 1.074 44 Q CA -0.979 55.014 55.803 0.318 0.000 0.808 44 Q CB 1.026 29.888 28.738 0.206 0.000 1.327 44 Q HN 0.189 nan 8.270 nan 0.000 0.441 45 F N 2.772 122.747 119.950 0.041 0.000 2.623 45 F HA -0.018 4.506 4.527 -0.004 0.000 0.383 45 F C -0.025 175.694 175.800 -0.135 0.000 1.077 45 F CA 0.004 57.829 58.000 -0.291 0.000 1.268 45 F CB 0.747 39.699 39.000 -0.080 0.000 1.053 45 F HN 0.790 nan 8.300 nan 0.000 0.571 46 L N 7.159 127.857 121.223 -0.875 0.000 2.488 46 L HA 0.434 4.772 4.340 -0.004 0.000 0.186 46 L C -0.650 175.655 176.870 -0.940 0.000 1.124 46 L CA 0.940 55.384 54.840 -0.659 0.000 0.838 46 L CB -0.109 41.625 42.059 -0.542 0.000 1.107 46 L HN 0.654 nan 8.230 nan 0.000 0.494 47 F N -1.455 117.823 119.950 -1.120 0.000 2.842 47 F HA 0.558 5.082 4.527 -0.006 0.000 0.319 47 F C -0.942 174.698 175.800 -0.267 0.000 1.159 47 F CA -1.518 55.997 58.000 -0.808 0.000 0.902 47 F CB 0.338 39.190 39.000 -0.246 0.000 1.311 47 F HN 0.127 nan 8.300 nan 0.000 0.453 48 R N 2.065 122.771 120.500 0.343 0.000 2.885 48 R HA 1.020 5.357 4.340 -0.004 0.000 0.260 48 R C -1.924 174.471 176.300 0.158 0.000 1.107 48 R CA -1.163 54.914 56.100 -0.038 0.000 0.978 48 R CB 2.009 31.787 30.300 -0.870 0.000 1.227 48 R HN 1.663 nan 8.270 nan 0.000 0.473 49 A N 0.337 123.139 122.820 -0.030 0.000 2.491 49 A HA 0.459 4.777 4.320 -0.004 0.000 0.293 49 A C -0.538 177.104 177.584 0.097 0.000 1.047 49 A CA -0.796 51.307 52.037 0.110 0.000 0.735 49 A CB 2.047 21.231 19.000 0.306 0.000 1.281 49 A HN 0.706 nan 8.150 nan 0.000 0.398 50 S N 1.143 116.897 115.700 0.090 0.000 2.412 50 S HA 0.130 4.598 4.470 -0.004 0.000 0.223 50 S C 0.916 175.510 174.600 -0.010 0.000 1.048 50 S CA 0.442 58.684 58.200 0.070 0.000 0.954 50 S CB 0.014 63.194 63.200 -0.034 0.000 0.840 50 S HN 0.695 nan 8.310 nan 0.000 0.503 51 R N 2.329 122.741 120.500 -0.148 0.000 2.540 51 R HA 0.384 4.722 4.340 -0.004 0.000 0.287 51 R C -0.763 175.290 176.300 -0.413 0.000 0.980 51 R CA -0.710 55.173 56.100 -0.362 0.000 0.966 51 R CB 0.459 30.582 30.300 -0.295 0.000 1.106 51 R HN 0.217 nan 8.270 nan 0.000 0.480 52 D N 1.400 121.532 120.400 -0.445 0.000 2.443 52 D HA -0.063 4.575 4.640 -0.004 0.000 0.234 52 D C 0.159 176.427 176.300 -0.054 0.000 1.172 52 D CA 0.778 54.529 54.000 -0.414 0.000 0.878 52 D CB 0.565 41.279 40.800 -0.143 0.000 1.204 52 D HN 0.512 nan 8.370 nan 0.000 0.453 53 K N -0.850 119.609 120.400 0.099 0.000 3.584 53 K HA -0.270 4.047 4.320 -0.004 0.000 0.300 53 K C 0.127 176.802 176.600 0.124 0.000 1.285 53 K CA 1.179 57.534 56.287 0.114 0.000 1.008 53 K CB -1.256 31.279 32.500 0.059 0.000 1.271 53 K HN 0.690 nan 8.250 nan 0.000 0.447 54 E N 2.102 122.385 120.200 0.138 0.000 2.366 54 E HA 0.151 4.498 4.350 -0.004 0.000 0.266 54 E C -0.563 176.173 176.600 0.226 0.000 1.051 54 E CA -0.299 56.184 56.400 0.138 0.000 0.884 54 E CB 0.837 30.601 29.700 0.107 0.000 1.006 54 E HN 0.106 nan 8.360 nan 0.000 0.417 55 K N 2.725 123.208 120.400 0.138 0.000 2.323 55 K HA 0.428 4.745 4.320 -0.004 0.000 0.259 55 K C -0.795 175.801 176.600 -0.007 0.000 0.947 55 K CA -0.614 55.730 56.287 0.095 0.000 0.819 55 K CB 1.552 34.056 32.500 0.006 0.000 1.109 55 K HN 0.597 nan 8.250 nan 0.000 0.429 56 G N 1.273 110.027 108.800 -0.077 0.000 2.410 56 G HA2 0.543 4.501 3.960 -0.004 0.000 0.330 56 G HA3 0.543 4.501 3.960 -0.004 0.000 0.330 56 G C -1.020 173.058 174.900 -1.372 0.000 1.142 56 G CA -0.537 44.325 45.100 -0.397 0.000 0.902 56 G HN 0.669 nan 8.290 nan 0.000 0.491 57 S N -1.310 113.671 115.700 -1.197 0.000 2.567 57 S HA 0.823 5.290 4.470 -0.004 0.000 0.270 57 S C -0.835 173.628 174.600 -0.228 0.000 1.152 57 S CA -0.382 57.252 58.200 -0.944 0.000 0.835 57 S CB 1.821 64.760 63.200 -0.435 0.000 1.115 57 S HN 1.839 nan 8.310 nan 0.000 0.459 58 S N 0.485 116.225 115.700 0.066 0.000 2.675 58 S HA 0.580 5.048 4.470 -0.004 0.000 0.297 58 S C -0.800 173.959 174.600 0.265 0.000 1.035 58 S CA -0.478 57.838 58.200 0.192 0.000 0.852 58 S CB 0.764 64.115 63.200 0.253 0.000 1.051 58 S HN 1.303 nan 8.310 nan 0.000 0.451 62 F N 2.086 121.995 119.950 -0.068 0.000 2.378 62 F HA 0.623 5.145 4.527 -0.007 0.000 0.319 62 F C 0.827 176.558 175.800 -0.114 0.000 1.155 62 F CA 0.055 57.999 58.000 -0.092 0.000 1.157 62 F CB 0.965 39.944 39.000 -0.035 0.000 1.252 62 F HN 0.317 nan 8.300 nan 0.000 0.550 63 E N 0.265 120.473 120.200 0.012 0.000 2.389 63 E HA 0.748 5.095 4.350 -0.004 0.000 0.281 63 E C -2.128 174.352 176.600 -0.200 0.000 1.072 63 E CA -1.272 54.919 56.400 -0.349 0.000 0.845 63 E CB 1.528 31.045 29.700 -0.306 0.000 1.239 63 E HN 0.768 nan 8.360 nan 0.000 0.434 64 A N 1.080 123.713 122.820 -0.312 0.000 2.587 64 A HA 0.795 5.113 4.320 -0.004 0.000 0.293 64 A C -1.112 176.378 177.584 -0.157 0.000 1.087 64 A CA -0.676 51.153 52.037 -0.346 0.000 0.692 64 A CB 2.324 20.772 19.000 -0.921 0.000 1.291 64 A HN 0.474 nan 8.150 nan 0.000 0.407 65 T N 1.116 115.697 114.554 0.044 0.000 2.812 65 T HA 0.406 4.753 4.350 -0.004 0.000 0.282 65 T C -1.119 173.925 174.700 0.573 0.000 0.990 65 T CA -0.085 62.198 62.100 0.305 0.000 0.960 65 T CB 0.646 69.622 68.868 0.181 0.000 0.948 65 T HN 0.457 nan 8.240 nan 0.000 0.438 66 Y N 4.268 124.873 120.300 0.509 0.000 2.754 66 Y HA 0.125 4.673 4.550 -0.004 0.000 0.349 66 Y C 0.662 176.704 175.900 0.237 0.000 1.179 66 Y CA -0.454 57.859 58.100 0.356 0.000 1.538 66 Y CB -0.032 38.537 38.460 0.182 0.000 1.200 66 Y HN 0.531 nan 8.280 nan 0.000 0.522 67 N N 6.284 125.285 118.700 0.503 0.000 2.898 67 N HA 0.060 4.798 4.740 -0.004 0.000 0.245 67 N C 0.869 176.555 175.510 0.294 0.000 1.185 67 N CA -0.142 53.095 53.050 0.312 0.000 0.879 67 N CB 0.517 39.109 38.487 0.175 0.000 1.157 67 N HN 0.786 nan 8.380 nan 0.000 0.503 68 K N 1.356 121.975 120.400 0.365 0.000 2.209 68 K HA -0.141 4.177 4.320 -0.004 0.000 0.204 68 K C 0.583 177.219 176.600 0.060 0.000 1.048 68 K CA 1.462 57.901 56.287 0.253 0.000 0.940 68 K CB 0.514 33.058 32.500 0.074 0.000 0.729 68 K HN 0.323 nan 8.250 nan 0.000 0.451 69 E N 0.107 120.337 120.200 0.049 0.000 2.047 69 E HA -0.108 4.240 4.350 -0.004 0.000 0.191 69 E C 1.509 178.097 176.600 -0.020 0.000 0.987 69 E CA 1.465 57.870 56.400 0.009 0.000 0.799 69 E CB -0.097 29.617 29.700 0.024 0.000 0.752 69 E HN 0.362 nan 8.360 nan 0.000 0.449 70 A N 0.460 123.275 122.820 -0.008 0.000 2.307 70 A HA 0.093 4.410 4.320 -0.004 0.000 0.218 70 A C 0.479 177.987 177.584 -0.126 0.000 1.228 70 A CA 0.636 52.652 52.037 -0.035 0.000 0.857 70 A CB -0.866 18.142 19.000 0.014 0.000 0.897 70 A HN 0.249 nan 8.150 nan 0.000 0.495 71 T N -0.757 113.671 114.554 -0.211 0.000 3.473 71 T HA -0.165 4.182 4.350 -0.004 0.000 0.403 71 T C 0.183 174.574 174.700 -0.516 0.000 0.768 71 T CA 0.669 62.381 62.100 -0.646 0.000 2.009 71 T CB -2.943 65.397 68.868 -0.879 0.000 1.715 71 T HN 1.644 nan 8.240 nan 0.000 0.666 72 S N -0.497 115.147 115.700 -0.094 0.000 2.632 72 S HA 0.848 5.316 4.470 -0.004 0.000 0.289 72 S C -0.881 173.813 174.600 0.156 0.000 1.115 72 S CA -1.152 57.019 58.200 -0.048 0.000 0.889 72 S CB 2.245 65.217 63.200 -0.381 0.000 1.116 72 S HN 0.846 nan 8.310 nan 0.000 0.486 73 F N 1.616 121.514 119.950 -0.086 0.000 2.526 73 F HA 0.284 4.809 4.527 -0.004 0.000 0.379 73 F C -0.589 175.454 175.800 0.406 0.000 1.506 73 F CA -0.485 57.589 58.000 0.123 0.000 1.076 73 F CB -0.032 39.018 39.000 0.083 0.000 1.746 73 F HN 0.726 nan 8.300 nan 0.000 0.520 74 H N 2.091 121.341 119.070 0.300 0.000 3.070 74 H HA 0.136 4.689 4.556 -0.004 0.000 0.313 74 H C 0.041 175.356 175.328 -0.022 0.000 0.997 74 H CA 0.116 56.294 56.048 0.216 0.000 1.438 74 H CB 0.938 30.809 29.762 0.180 0.000 1.455 74 H HN 0.396 nan 8.280 nan 0.000 0.575 75 L N 3.749 124.915 121.223 -0.094 0.000 2.380 75 L HA 0.190 4.527 4.340 -0.004 0.000 0.273 75 L C -0.135 176.511 176.870 -0.374 0.000 1.138 75 L CA 0.239 54.724 54.840 -0.591 0.000 0.832 75 L CB 0.478 41.610 42.059 -1.544 0.000 1.124 75 L HN 0.623 nan 8.230 nan 0.000 0.454 76 Q N 4.645 124.274 119.800 -0.285 0.000 2.345 76 Q HA 0.495 4.832 4.340 -0.004 0.000 0.275 76 Q C -1.434 174.348 176.000 -0.363 0.000 1.063 76 Q CA -0.954 54.643 55.803 -0.343 0.000 0.819 76 Q CB 2.643 31.245 28.738 -0.226 0.000 1.356 76 Q HN 0.508 nan 8.270 nan 0.000 0.418 77 K N 0.700 120.752 120.400 -0.580 0.000 2.656 77 K HA 0.441 4.758 4.320 -0.004 0.000 0.253 77 K C -0.067 176.165 176.600 -0.614 0.000 1.002 77 K CA -0.041 55.893 56.287 -0.587 0.000 0.880 77 K CB 1.174 33.167 32.500 -0.844 0.000 1.232 77 K HN 0.761 nan 8.250 nan 0.000 0.456 78 A N 2.377 124.975 122.820 -0.370 0.000 1.958 78 A HA -0.104 4.214 4.320 -0.004 0.000 0.221 78 A C 0.875 178.411 177.584 -0.080 0.000 1.178 78 A CA 2.000 53.982 52.037 -0.091 0.000 0.642 78 A CB -0.121 18.904 19.000 0.042 0.000 0.816 78 A HN 0.486 nan 8.150 nan 0.000 0.453 79 S N -0.445 115.153 115.700 -0.170 0.000 2.620 79 S HA 0.453 4.921 4.470 -0.004 0.000 0.244 79 S C -0.538 173.956 174.600 -0.175 0.000 1.192 79 S CA -0.245 57.881 58.200 -0.124 0.000 1.148 79 S CB 0.613 63.767 63.200 -0.076 0.000 1.106 79 S HN 1.045 nan 8.310 nan 0.000 0.474 80 V N 3.589 123.405 119.914 -0.163 0.000 2.572 80 V HA 0.518 4.636 4.120 -0.004 0.000 0.291 80 V C 0.356 176.411 176.094 -0.065 0.000 1.039 80 V CA -0.286 61.932 62.300 -0.136 0.000 1.055 80 V CB 0.594 32.364 31.823 -0.088 0.000 0.969 80 V HN 0.766 nan 8.190 nan 0.000 0.482 81 Q N 3.308 123.082 119.800 -0.043 0.000 2.394 81 Q HA 0.369 4.706 4.340 -0.004 0.000 0.166 81 Q C 1.180 177.195 176.000 0.025 0.000 1.037 81 Q CA -0.220 55.576 55.803 -0.011 0.000 1.023 81 Q CB 0.480 29.209 28.738 -0.014 0.000 2.067 81 Q HN 0.885 nan 8.270 nan 0.000 0.502 82 E N 0.468 120.683 120.200 0.025 0.000 2.060 82 E HA -0.084 4.263 4.350 -0.004 0.000 0.189 82 E C 1.655 178.288 176.600 0.055 0.000 0.974 82 E CA 1.159 57.579 56.400 0.033 0.000 0.808 82 E CB -0.018 29.691 29.700 0.015 0.000 0.768 82 E HN 0.570 nan 8.360 nan 0.000 0.453 83 S N 0.835 116.563 115.700 0.047 0.000 2.603 83 S HA -0.075 4.393 4.470 -0.004 0.000 0.229 83 S C 0.918 175.618 174.600 0.167 0.000 0.972 83 S CA 0.610 58.834 58.200 0.040 0.000 0.935 83 S CB -0.064 63.119 63.200 -0.028 0.000 0.769 83 S HN 0.082 nan 8.310 nan 0.000 0.536 84 D N 1.932 122.474 120.400 0.238 0.000 2.277 84 D HA 0.061 4.698 4.640 -0.004 0.000 0.208 84 D C 0.134 176.686 176.300 0.419 0.000 0.962 84 D CA 0.421 54.677 54.000 0.427 0.000 0.865 84 D CB -0.233 40.799 40.800 0.387 0.000 0.939 84 D HN 0.329 nan 8.370 nan 0.000 0.510 85 S N 0.908 116.766 115.700 0.264 0.000 2.611 85 S HA 0.365 4.832 4.470 -0.004 0.000 0.317 85 S C 0.349 175.061 174.600 0.186 0.000 1.208 85 S CA -0.155 58.168 58.200 0.205 0.000 1.217 85 S CB 0.295 63.573 63.200 0.129 0.000 1.085 85 S HN 0.341 nan 8.310 nan 0.000 0.529 86 A N 3.584 126.462 122.820 0.096 0.000 2.809 86 A HA 0.732 5.049 4.320 -0.004 0.000 0.310 86 A C -1.355 176.084 177.584 -0.242 0.000 1.138 86 A CA -0.657 51.317 52.037 -0.105 0.000 0.610 86 A CB 0.674 19.479 19.000 -0.325 0.000 1.432 86 A HN 0.445 nan 8.150 nan 0.000 0.597 87 V N 0.491 120.152 119.914 -0.420 0.000 2.513 87 V HA 0.577 4.694 4.120 -0.004 0.000 0.299 87 V C -1.468 174.251 176.094 -0.625 0.000 1.035 87 V CA -0.243 61.824 62.300 -0.387 0.000 0.889 87 V CB 1.036 32.676 31.823 -0.304 0.000 0.988 87 V HN 0.634 nan 8.190 nan 0.000 0.440 88 Y N 3.456 123.612 120.300 -0.240 0.000 2.364 88 Y HA 0.649 5.195 4.550 -0.006 0.000 0.340 88 Y C -0.604 175.315 175.900 0.033 0.000 0.975 88 Y CA -0.740 57.330 58.100 -0.050 0.000 1.089 88 Y CB 1.601 40.017 38.460 -0.073 0.000 1.192 88 Y HN 0.521 nan 8.280 nan 0.000 0.454 89 Y N 1.401 121.971 120.300 0.451 0.000 2.364 89 Y HA 0.454 5.001 4.550 -0.005 0.000 0.340 89 Y C -0.188 175.752 175.900 0.065 0.000 0.975 89 Y CA -0.975 57.314 58.100 0.316 0.000 1.089 89 Y CB 1.592 40.265 38.460 0.355 0.000 1.192 89 Y HN 0.644 nan 8.280 nan 0.000 0.454 90 c N 3.761 122.214 118.600 -0.245 0.000 2.369 90 c HA 0.921 5.488 4.570 -0.004 0.000 0.358 90 c C -0.030 173.815 174.090 -0.408 0.000 1.274 90 c CA -0.198 55.576 56.329 -0.926 0.000 1.935 90 c CB -1.434 40.480 42.510 -0.994 0.000 2.431 90 c HN 0.872 nan 8.230 nan 0.000 0.545 91 A N 5.342 127.903 122.820 -0.432 0.000 2.498 91 A HA 0.801 5.119 4.320 -0.004 0.000 0.298 91 A C -1.161 176.201 177.584 -0.369 0.000 1.075 91 A CA -0.600 51.101 52.037 -0.559 0.000 0.714 91 A CB 1.219 19.528 19.000 -1.152 0.000 1.299 91 A HN 1.492 nan 8.150 nan 0.000 0.407 92 L N 0.162 121.147 121.223 -0.396 0.000 2.343 92 L HA 0.843 5.181 4.340 -0.004 0.000 0.278 92 L C -0.047 176.674 176.870 -0.249 0.000 0.996 92 L CA -0.261 54.404 54.840 -0.292 0.000 0.831 92 L CB 1.124 42.959 42.059 -0.373 0.000 1.232 92 L HN 0.548 nan 8.230 nan 0.000 0.413 99 N N 0.206 118.954 118.700 0.080 0.000 2.258 99 N HA -0.253 4.484 4.740 -0.004 0.000 0.187 99 N C 1.384 176.979 175.510 0.142 0.000 1.012 99 N CA 1.181 54.287 53.050 0.093 0.000 0.870 99 N CB -0.271 38.288 38.487 0.120 0.000 0.977 99 N HN 0.380 nan 8.380 nan 0.000 0.434 100 Y N 1.958 122.273 120.300 0.026 0.000 2.490 100 Y HA 0.226 4.773 4.550 -0.004 0.000 0.281 100 Y C 1.353 177.264 175.900 0.019 0.000 1.174 100 Y CA -0.762 57.352 58.100 0.023 0.000 1.295 100 Y CB -0.774 37.707 38.460 0.035 0.000 1.062 100 Y HN 0.052 nan 8.280 nan 0.000 0.522 101 N N 1.231 119.891 118.700 -0.065 0.000 2.268 101 N HA -0.362 4.376 4.740 -0.004 0.000 0.201 101 N C 0.458 175.944 175.510 -0.040 0.000 0.971 101 N CA 1.887 54.908 53.050 -0.049 0.000 0.926 101 N CB -0.278 38.184 38.487 -0.040 0.000 1.031 101 N HN 0.538 nan 8.380 nan 0.000 0.505 102 E N -1.034 119.146 120.200 -0.033 0.000 3.413 102 E HA -0.166 4.181 4.350 -0.004 0.000 0.300 102 E C -0.837 175.736 176.600 -0.046 0.000 0.891 102 E CA 0.638 57.021 56.400 -0.030 0.000 1.050 102 E CB -0.767 28.919 29.700 -0.024 0.000 1.534 102 E HN 0.433 nan 8.360 nan 0.000 0.436 103 K N 0.163 120.532 120.400 -0.050 0.000 2.130 103 K HA 0.525 4.843 4.320 -0.004 0.000 0.268 103 K C -0.459 176.089 176.600 -0.087 0.000 0.983 103 K CA -0.648 55.606 56.287 -0.056 0.000 0.893 103 K CB 1.144 33.619 32.500 -0.043 0.000 1.066 103 K HN -0.065 nan 8.250 nan 0.000 0.450 104 I N 2.084 122.596 120.570 -0.096 0.000 2.354 104 I HA 0.124 4.291 4.170 -0.004 0.000 0.286 104 I C -0.192 175.850 176.117 -0.124 0.000 1.007 104 I CA -0.118 61.065 61.300 -0.194 0.000 1.167 104 I CB 1.755 39.585 38.000 -0.284 0.000 1.320 104 I HN 0.469 nan 8.210 nan 0.000 0.458 105 T N 6.351 120.792 114.554 -0.187 0.000 2.806 105 T HA 0.527 4.874 4.350 -0.004 0.000 0.290 105 T C -0.353 174.226 174.700 -0.201 0.000 0.966 105 T CA -0.059 61.990 62.100 -0.085 0.000 1.060 105 T CB 0.263 69.089 68.868 -0.069 0.000 0.927 105 T HN 0.053 nan 8.240 nan 0.000 0.485 106 F N 0.914 120.790 119.950 -0.123 0.000 2.483 106 F HA 0.653 5.177 4.527 -0.005 0.000 0.329 106 F C 1.123 176.915 175.800 -0.014 0.000 1.064 106 F CA -0.717 57.222 58.000 -0.101 0.000 0.986 106 F CB 1.166 40.058 39.000 -0.180 0.000 1.218 106 F HN 0.656 nan 8.300 nan 0.000 0.484 107 G N -0.048 108.892 108.800 0.233 0.000 2.543 107 G HA2 0.442 4.399 3.960 -0.004 0.000 0.290 107 G HA3 0.442 4.399 3.960 -0.004 0.000 0.290 107 G C 0.490 175.547 174.900 0.263 0.000 1.310 107 G CA -0.188 45.020 45.100 0.181 0.000 1.025 107 G HN 0.847 nan 8.290 nan 0.000 0.502 108 A N -1.472 121.455 122.820 0.179 0.000 2.206 108 A HA 0.512 4.829 4.320 -0.004 0.000 0.211 108 A C 1.521 179.180 177.584 0.125 0.000 1.158 108 A CA 1.472 53.606 52.037 0.160 0.000 0.761 108 A CB -1.023 18.036 19.000 0.098 0.000 0.801 108 A HN 2.547 nan 8.150 nan 0.000 0.473 109 G N -2.388 106.446 108.800 0.056 0.000 2.746 109 G HA2 0.119 4.076 3.960 -0.004 0.000 0.685 109 G HA3 0.119 4.076 3.960 -0.004 0.000 0.685 109 G C -0.455 174.365 174.900 -0.133 0.000 1.350 109 G CA -0.349 44.550 45.100 -0.336 0.000 0.837 109 G HN 0.901 nan 8.290 nan 0.000 0.564 110 T N 0.808 115.279 114.554 -0.138 0.000 3.109 110 T HA 0.485 4.832 4.350 -0.004 0.000 0.311 110 T C -0.121 174.579 174.700 0.000 0.000 1.011 110 T CA -0.640 61.458 62.100 -0.003 0.000 1.026 110 T CB 1.724 70.648 68.868 0.093 0.000 1.047 110 T HN 0.748 nan 8.240 nan 0.000 0.448 111 K N 3.171 123.566 120.400 -0.007 0.000 2.258 111 K HA 0.529 4.847 4.320 -0.004 0.000 0.284 111 K C -0.916 175.718 176.600 0.056 0.000 1.051 111 K CA -0.777 55.514 56.287 0.007 0.000 0.923 111 K CB 0.557 33.053 32.500 -0.008 0.000 1.046 111 K HN 0.369 nan 8.250 nan 0.000 0.474 112 L N 4.815 126.102 121.223 0.107 0.000 2.280 112 L HA 0.337 4.675 4.340 -0.004 0.000 0.287 112 L C -0.853 176.075 176.870 0.097 0.000 1.023 112 L CA 0.049 54.960 54.840 0.117 0.000 0.819 112 L CB 1.410 43.596 42.059 0.212 0.000 1.212 112 L HN 0.706 nan 8.230 nan 0.000 0.420 113 T N 3.454 118.046 114.554 0.063 0.000 2.788 113 T HA 0.594 4.941 4.350 -0.004 0.000 0.296 113 T C -0.039 174.690 174.700 0.047 0.000 1.009 113 T CA -0.385 61.748 62.100 0.054 0.000 0.949 113 T CB 0.231 69.121 68.868 0.038 0.000 0.946 113 T HN 0.433 nan 8.240 nan 0.000 0.453 114 I N 4.497 125.099 120.570 0.054 0.000 2.312 114 I HA 0.322 4.489 4.170 -0.004 0.000 0.290 114 I C 0.594 176.730 176.117 0.032 0.000 1.008 114 I CA -0.964 60.361 61.300 0.042 0.000 1.226 114 I CB 1.151 39.181 38.000 0.051 0.000 1.371 114 I HN 0.657 nan 8.210 nan 0.000 0.468 115 K N 6.521 126.935 120.400 0.023 0.000 2.110 115 K HA 0.650 4.967 4.320 -0.004 0.000 0.263 115 K C -2.812 173.797 176.600 0.015 0.000 0.975 115 K CA -1.775 54.523 56.287 0.019 0.000 0.895 115 K CB 0.646 33.156 32.500 0.016 0.000 1.060 115 K HN 0.110 nan 8.250 nan 0.000 0.448 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.105 63.100 0.009 0.000 0.800 116 P CB 0.000 31.705 31.700 0.008 0.000 0.726