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 3cyt_1_I DATA FIRST_RESID 1 DATA SEQUENCE GDVAKGKKTF VQKCAQCHTV ENGGKHKVGP NLWGLFGRKT GQAEGYSYTD DATA SEQUENCE ANKSKGIVWN NDTLMEYLEN PKKYIPGTKM IFAGIKKKGE RQDLVAYLKS DATA SEQUENCE ATS 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.916 174.900 0.026 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 D N 1.852 122.270 120.400 0.029 0.000 2.329 2 D HA 0.389 5.027 4.640 -0.003 0.000 0.232 2 D C 1.394 177.719 176.300 0.042 0.000 1.088 2 D CA -0.645 53.371 54.000 0.027 0.000 0.835 2 D CB 2.611 43.422 40.800 0.017 0.000 1.078 2 D HN 0.136 nan 8.370 nan 0.000 0.495 3 V N 2.171 122.117 119.914 0.053 0.000 2.594 3 V HA -0.217 3.902 4.120 -0.003 0.000 0.253 3 V C 2.169 178.309 176.094 0.077 0.000 1.069 3 V CA 2.132 64.496 62.300 0.107 0.000 1.082 3 V CB -0.504 31.378 31.823 0.099 0.000 0.680 3 V HN 0.755 nan 8.190 nan 0.000 0.469 4 A N -0.463 122.374 122.820 0.030 0.000 2.067 4 A HA -0.078 4.241 4.320 -0.003 0.000 0.217 4 A C 2.219 179.775 177.584 -0.047 0.000 1.156 4 A CA 1.080 53.110 52.037 -0.012 0.000 0.683 4 A CB -0.215 18.783 19.000 -0.003 0.000 0.808 4 A HN 0.528 nan 8.150 nan 0.000 0.455 5 K N -0.621 119.765 120.400 -0.023 0.000 2.314 5 K HA 0.065 4.384 4.320 -0.003 0.000 0.198 5 K C 1.943 178.516 176.600 -0.046 0.000 1.045 5 K CA 0.586 56.854 56.287 -0.031 0.000 0.988 5 K CB -0.092 32.403 32.500 -0.007 0.000 0.783 5 K HN 0.405 nan 8.250 nan 0.000 0.484 6 G N 1.845 110.626 108.800 -0.031 0.000 2.408 6 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.217 6 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.217 6 G C 1.390 176.150 174.900 -0.232 0.000 1.150 6 G CA 0.578 45.672 45.100 -0.010 0.000 0.776 6 G HN 0.197 nan 8.290 nan 0.000 0.542 7 K N 0.591 120.707 120.400 -0.474 0.000 2.063 7 K HA -0.105 4.213 4.320 -0.003 0.000 0.208 7 K C 2.366 178.761 176.600 -0.341 0.000 1.048 7 K CA 1.548 57.310 56.287 -0.875 0.000 0.928 7 K CB -0.189 31.936 32.500 -0.624 0.000 0.713 7 K HN 0.280 nan 8.250 nan 0.000 0.442 8 K N -0.183 120.110 120.400 -0.180 0.000 2.148 8 K HA -0.085 4.234 4.320 -0.003 0.000 0.204 8 K C 1.684 178.250 176.600 -0.056 0.000 1.050 8 K CA 1.631 57.865 56.287 -0.088 0.000 0.942 8 K CB 0.059 32.525 32.500 -0.056 0.000 0.724 8 K HN 0.160 nan 8.250 nan 0.000 0.446 9 T N 0.706 115.231 114.554 -0.049 0.000 2.777 9 T HA -0.139 4.209 4.350 -0.003 0.000 0.266 9 T C 1.366 176.050 174.700 -0.026 0.000 1.040 9 T CA 1.298 63.388 62.100 -0.016 0.000 1.141 9 T CB -0.347 68.531 68.868 0.016 0.000 0.868 9 T HN 0.277 nan 8.240 nan 0.000 0.444 10 F N 1.791 121.665 119.950 -0.126 0.000 2.134 10 F HA -0.100 4.425 4.527 -0.003 0.000 0.299 10 F C 2.145 177.912 175.800 -0.056 0.000 1.097 10 F CA 0.835 58.793 58.000 -0.070 0.000 1.264 10 F CB -0.307 38.677 39.000 -0.027 0.000 1.001 10 F HN -0.093 nan 8.300 nan 0.000 0.479 11 V N 0.662 120.588 119.914 0.020 0.000 2.548 11 V HA -0.265 3.853 4.120 -0.003 0.000 0.249 11 V C 2.254 178.291 176.094 -0.096 0.000 1.055 11 V CA 2.015 64.300 62.300 -0.024 0.000 1.065 11 V CB -0.817 31.026 31.823 0.032 0.000 0.681 11 V HN 0.534 nan 8.190 nan 0.000 0.462 12 Q N 0.139 119.888 119.800 -0.085 0.000 2.163 12 Q HA -0.099 4.240 4.340 -0.003 0.000 0.198 12 Q C 2.035 177.980 176.000 -0.090 0.000 0.954 12 Q CA 1.292 57.057 55.803 -0.064 0.000 0.851 12 Q CB 0.107 28.826 28.738 -0.031 0.000 0.928 12 Q HN 0.545 nan 8.270 nan 0.000 0.459 13 K N -1.252 119.061 120.400 -0.145 0.000 2.370 13 K HA 0.171 4.490 4.320 -0.003 0.000 0.194 13 K C 1.454 177.835 176.600 -0.365 0.000 1.070 13 K CA 0.398 56.597 56.287 -0.147 0.000 0.998 13 K CB 0.817 33.290 32.500 -0.045 0.000 0.911 13 K HN 0.222 nan 8.250 nan 0.000 0.533 14 C N -0.563 118.413 119.300 -0.540 0.000 2.937 14 C HA 0.296 4.755 4.460 -0.003 0.000 0.426 14 C C 2.388 177.019 174.990 -0.599 0.000 1.321 14 C CA -0.177 58.425 59.018 -0.694 0.000 2.082 14 C CB 0.193 27.277 27.740 -1.094 0.000 2.834 14 C HN 0.400 nan 8.230 nan 0.000 0.593 15 A N 1.921 124.356 122.820 -0.642 0.000 2.178 15 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 15 A C 2.279 179.788 177.584 -0.124 0.000 1.157 15 A CA 1.547 53.410 52.037 -0.291 0.000 0.689 15 A CB -0.564 18.397 19.000 -0.065 0.000 0.787 15 A HN 0.813 nan 8.150 nan 0.000 0.465 16 Q N -1.327 118.379 119.800 -0.156 0.000 2.378 16 Q HA -0.072 4.266 4.340 -0.003 0.000 0.205 16 Q C 1.358 177.293 176.000 -0.108 0.000 0.954 16 Q CA 1.694 57.440 55.803 -0.094 0.000 0.901 16 Q CB -0.465 28.227 28.738 -0.077 0.000 0.981 16 Q HN 0.555 nan 8.270 nan 0.000 0.483 17 C N 0.233 119.424 119.300 -0.181 0.000 3.392 17 C HA 0.405 4.863 4.460 -0.003 0.000 0.301 17 C C 0.342 175.099 174.990 -0.389 0.000 1.354 17 C CA -0.410 58.436 59.018 -0.287 0.000 1.732 17 C CB -0.314 27.188 27.740 -0.398 0.000 2.269 17 C HN 0.458 nan 8.230 nan 0.000 0.673 18 H N 0.199 119.254 119.070 -0.024 0.000 2.928 18 H HA 0.493 5.047 4.556 -0.003 0.000 0.371 18 H C -0.401 175.055 175.328 0.213 0.000 1.186 18 H CA 0.256 56.359 56.048 0.092 0.000 1.134 18 H CB 1.997 31.851 29.762 0.154 0.000 1.824 18 H HN 0.214 nan 8.280 nan 0.000 0.554 19 T N -1.798 112.973 114.554 0.361 0.000 2.930 19 T HA 0.432 4.780 4.350 -0.003 0.000 0.290 19 T C 0.979 175.816 174.700 0.228 0.000 1.052 19 T CA -0.477 61.798 62.100 0.291 0.000 1.017 19 T CB 1.418 70.378 68.868 0.154 0.000 1.137 19 T HN 0.362 nan 8.240 nan 0.000 0.511 20 V N -2.510 117.465 119.914 0.102 0.000 3.572 20 V HA 0.292 4.410 4.120 -0.003 0.000 0.260 20 V C 0.814 176.989 176.094 0.134 0.000 1.324 20 V CA -0.114 62.191 62.300 0.008 0.000 1.068 20 V CB -0.564 31.092 31.823 -0.279 0.000 0.837 20 V HN 0.976 nan 8.190 nan 0.000 0.450 21 E N 1.613 121.855 120.200 0.070 0.000 2.371 21 E HA 0.102 4.450 4.350 -0.003 0.000 0.257 21 E C -0.459 176.045 176.600 -0.161 0.000 1.134 21 E CA -0.723 55.677 56.400 0.001 0.000 0.919 21 E CB 0.382 30.047 29.700 -0.058 0.000 1.025 21 E HN 0.266 nan 8.360 nan 0.000 0.438 22 N N 0.142 118.465 118.700 -0.629 0.000 2.438 22 N HA 0.070 4.808 4.740 -0.003 0.000 0.267 22 N C 0.727 175.917 175.510 -0.533 0.000 1.222 22 N CA 1.387 53.757 53.050 -1.133 0.000 0.930 22 N CB 0.169 37.719 38.487 -1.561 0.000 1.083 22 N HN 0.786 nan 8.380 nan 0.000 0.476 23 G N 1.862 110.433 108.800 -0.380 0.000 2.159 23 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.256 23 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.256 23 G C 0.582 175.389 174.900 -0.156 0.000 0.977 23 G CA 0.209 45.178 45.100 -0.217 0.000 0.652 23 G HN 0.874 nan 8.290 nan 0.000 0.531 24 G N -0.464 108.257 108.800 -0.132 0.000 2.667 24 G HA2 0.468 4.427 3.960 -0.003 0.000 0.250 24 G HA3 0.468 4.427 3.960 -0.003 0.000 0.250 24 G C 0.260 175.099 174.900 -0.101 0.000 1.212 24 G CA -0.172 44.882 45.100 -0.078 0.000 0.874 24 G HN 0.381 nan 8.290 nan 0.000 0.561 25 K N -0.150 120.211 120.400 -0.065 0.000 2.098 25 K HA 0.188 4.506 4.320 -0.003 0.000 0.257 25 K C -0.289 176.271 176.600 -0.067 0.000 0.999 25 K CA -0.612 55.614 56.287 -0.102 0.000 0.924 25 K CB 0.621 33.107 32.500 -0.023 0.000 1.028 25 K HN 0.508 nan 8.250 nan 0.000 0.466 26 H N 2.268 121.379 119.070 0.069 0.000 2.764 26 H HA 0.106 4.662 4.556 -0.001 0.000 0.341 26 H C 0.388 175.749 175.328 0.055 0.000 1.072 26 H CA 0.488 56.577 56.048 0.068 0.000 1.444 26 H CB 0.900 30.757 29.762 0.160 0.000 1.458 26 H HN 0.425 nan 8.280 nan 0.000 0.572 27 K N 1.355 121.845 120.400 0.149 0.000 3.705 27 K HA 0.218 4.536 4.320 -0.003 0.000 0.259 27 K C 1.703 178.337 176.600 0.057 0.000 0.995 27 K CA -0.583 55.745 56.287 0.069 0.000 1.722 27 K CB 0.049 32.555 32.500 0.009 0.000 3.149 27 K HN 0.088 nan 8.250 nan 0.000 0.897 28 V N 1.221 121.123 119.914 -0.020 0.000 2.407 28 V HA -0.088 4.031 4.120 -0.003 0.000 0.248 28 V C 1.149 177.235 176.094 -0.013 0.000 1.055 28 V CA 1.725 64.019 62.300 -0.010 0.000 1.049 28 V CB -0.530 31.258 31.823 -0.059 0.000 0.662 28 V HN 0.664 nan 8.190 nan 0.000 0.455 29 G N -0.264 108.388 108.800 -0.246 0.000 2.537 29 G HA2 0.580 4.539 3.960 -0.003 0.000 0.323 29 G HA3 0.580 4.539 3.960 -0.003 0.000 0.323 29 G C -2.951 171.649 174.900 -0.501 0.000 1.207 29 G CA -1.519 43.298 45.100 -0.472 0.000 0.976 29 G HN 0.101 nan 8.290 nan 0.000 0.487 30 P HA -0.028 nan 4.420 nan 0.000 0.267 30 P C -0.226 177.214 177.300 0.233 0.000 1.200 30 P CA -0.265 62.526 63.100 -0.515 0.000 0.772 30 P CB 0.724 32.124 31.700 -0.500 0.000 0.855 31 N N 2.451 121.444 118.700 0.489 0.000 2.508 31 N HA 0.043 4.781 4.740 -0.003 0.000 0.264 31 N C 0.240 175.890 175.510 0.234 0.000 1.216 31 N CA -0.189 53.023 53.050 0.270 0.000 0.943 31 N CB 0.396 38.942 38.487 0.099 0.000 1.113 31 N HN 0.332 nan 8.380 nan 0.000 0.447 32 L N 1.974 123.300 121.223 0.173 0.000 2.769 32 L HA 0.246 4.584 4.340 -0.003 0.000 0.240 32 L C 0.734 177.669 176.870 0.109 0.000 1.163 32 L CA -0.666 54.223 54.840 0.082 0.000 0.962 32 L CB -0.012 42.012 42.059 -0.057 0.000 1.258 32 L HN 0.523 nan 8.230 nan 0.000 0.513 33 W N 2.000 123.298 121.300 -0.004 0.000 2.295 33 W HA 0.147 4.808 4.660 0.001 0.000 0.335 33 W C 0.968 177.506 176.519 0.032 0.000 1.351 33 W CA 1.522 58.862 57.345 -0.008 0.000 1.273 33 W CB 0.705 30.161 29.460 -0.008 0.000 1.214 33 W HN 0.364 nan 8.180 nan 0.000 0.563 34 G N 3.987 112.357 108.800 -0.717 0.000 2.175 34 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.244 34 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.244 34 G C 0.555 175.379 174.900 -0.127 0.000 0.982 34 G CA 0.234 45.083 45.100 -0.417 0.000 0.641 34 G HN 0.634 nan 8.290 nan 0.000 0.527 35 L N 0.056 121.233 121.223 -0.077 0.000 2.051 35 L HA 0.212 4.550 4.340 -0.003 0.000 0.214 35 L C 1.381 178.268 176.870 0.028 0.000 1.076 35 L CA 1.700 56.522 54.840 -0.029 0.000 0.758 35 L CB -0.412 41.561 42.059 -0.143 0.000 0.890 35 L HN 0.299 nan 8.230 nan 0.000 0.433 36 F N -0.573 119.316 119.950 -0.103 0.000 2.427 36 F HA 0.435 4.960 4.527 -0.003 0.000 0.352 36 F C 1.510 177.297 175.800 -0.021 0.000 1.100 36 F CA 0.543 58.523 58.000 -0.033 0.000 1.191 36 F CB 0.953 39.900 39.000 -0.087 0.000 1.128 36 F HN 0.183 nan 8.300 nan 0.000 0.533 37 G N 2.584 111.468 108.800 0.141 0.000 2.213 37 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.236 37 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.236 37 G C 0.067 174.988 174.900 0.035 0.000 0.991 37 G CA 0.017 45.162 45.100 0.076 0.000 0.629 37 G HN 0.776 nan 8.290 nan 0.000 0.517 38 R N 0.305 120.835 120.500 0.050 0.000 2.720 38 R HA 0.786 5.125 4.340 -0.003 0.000 0.272 38 R C 0.092 176.367 176.300 -0.043 0.000 0.991 38 R CA -0.945 55.168 56.100 0.022 0.000 1.010 38 R CB 1.428 31.760 30.300 0.053 0.000 1.141 38 R HN 0.105 nan 8.270 nan 0.000 0.494 39 K N 1.076 121.413 120.400 -0.106 0.000 2.276 39 K HA 0.035 4.353 4.320 -0.003 0.000 0.259 39 K C -0.079 176.348 176.600 -0.287 0.000 1.001 39 K CA 0.314 56.458 56.287 -0.238 0.000 0.927 39 K CB 0.650 33.043 32.500 -0.178 0.000 0.969 39 K HN 0.825 nan 8.250 nan 0.000 0.490 40 T N -1.010 113.226 114.554 -0.529 0.000 2.923 40 T HA 0.088 4.437 4.350 -0.003 0.000 0.304 40 T C 0.994 175.500 174.700 -0.323 0.000 1.044 40 T CA 0.271 62.103 62.100 -0.446 0.000 1.141 40 T CB 0.132 68.669 68.868 -0.552 0.000 1.023 40 T HN 0.857 nan 8.240 nan 0.000 0.533 41 G N 2.830 111.369 108.800 -0.435 0.000 2.149 41 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.235 41 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.235 41 G C 0.362 174.870 174.900 -0.653 0.000 1.018 41 G CA 0.256 44.709 45.100 -1.078 0.000 0.728 41 G HN 0.800 nan 8.290 nan 0.000 0.508 42 Q N -1.095 118.568 119.800 -0.228 0.000 2.139 42 Q HA 0.482 4.820 4.340 -0.003 0.000 0.219 42 Q C 1.042 177.174 176.000 0.221 0.000 0.805 42 Q CA 0.491 56.316 55.803 0.037 0.000 1.024 42 Q CB 1.279 30.032 28.738 0.024 0.000 1.163 42 Q HN 0.970 nan 8.270 nan 0.000 0.485 43 A N 1.351 124.412 122.820 0.401 0.000 2.450 43 A HA 0.132 4.450 4.320 -0.003 0.000 0.255 43 A C 0.351 178.172 177.584 0.395 0.000 1.096 43 A CA -0.010 52.270 52.037 0.404 0.000 0.778 43 A CB 0.392 19.666 19.000 0.457 0.000 1.031 43 A HN 0.085 nan 8.150 nan 0.000 0.494 44 E N 0.717 121.113 120.200 0.326 0.000 2.360 44 E HA 0.329 4.678 4.350 -0.003 0.000 0.269 44 E C 1.188 177.999 176.600 0.351 0.000 1.022 44 E CA 1.248 57.812 56.400 0.273 0.000 0.887 44 E CB 0.667 30.489 29.700 0.204 0.000 0.990 44 E HN 1.311 nan 8.360 nan 0.000 0.426 45 G N 3.095 112.040 108.800 0.243 0.000 2.162 45 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.260 45 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.260 45 G C -0.333 174.628 174.900 0.102 0.000 0.976 45 G CA 0.586 45.815 45.100 0.216 0.000 0.655 45 G HN 0.543 nan 8.290 nan 0.000 0.533 46 Y N 1.735 121.914 120.300 -0.203 0.000 2.341 46 Y HA 0.621 5.169 4.550 -0.003 0.000 0.337 46 Y C 0.308 175.996 175.900 -0.354 0.000 1.014 46 Y CA -0.727 57.044 58.100 -0.549 0.000 1.111 46 Y CB 1.751 39.599 38.460 -1.020 0.000 1.194 46 Y HN 0.078 nan 8.280 nan 0.000 0.462 47 S N 6.561 121.633 115.700 -1.047 0.000 2.411 47 S HA 0.229 4.698 4.470 -0.003 0.000 0.304 47 S C -0.892 173.255 174.600 -0.756 0.000 1.098 47 S CA -0.318 57.472 58.200 -0.683 0.000 1.068 47 S CB -0.643 62.273 63.200 -0.475 0.000 1.032 47 S HN 0.526 nan 8.310 nan 0.000 0.511 48 Y N 1.802 122.034 120.300 -0.114 0.000 2.295 48 Y HA 0.269 4.817 4.550 -0.003 0.000 0.331 48 Y C 1.809 177.731 175.900 0.038 0.000 1.311 48 Y CA -0.586 57.580 58.100 0.110 0.000 1.430 48 Y CB 0.337 38.903 38.460 0.176 0.000 1.339 48 Y HN 0.515 nan 8.280 nan 0.000 0.552 49 T N -2.665 112.054 114.554 0.274 0.000 2.788 49 T HA 0.072 4.421 4.350 -0.003 0.000 0.287 49 T C 0.471 175.253 174.700 0.136 0.000 1.007 49 T CA -0.547 61.647 62.100 0.156 0.000 1.005 49 T CB 0.640 69.594 68.868 0.145 0.000 1.012 49 T HN 0.530 nan 8.240 nan 0.000 0.530 50 D N 0.731 121.178 120.400 0.077 0.000 2.144 50 D HA 0.010 4.649 4.640 -0.003 0.000 0.199 50 D C 2.358 178.674 176.300 0.026 0.000 0.984 50 D CA 1.633 55.659 54.000 0.043 0.000 0.834 50 D CB -0.800 40.014 40.800 0.023 0.000 0.955 50 D HN 0.729 nan 8.370 nan 0.000 0.465 51 A N 0.780 123.624 122.820 0.039 0.000 1.869 51 A HA -0.335 3.984 4.320 -0.003 0.000 0.218 51 A C 2.047 179.638 177.584 0.011 0.000 1.203 51 A CA 2.305 54.357 52.037 0.026 0.000 0.638 51 A CB -1.181 17.855 19.000 0.060 0.000 0.831 51 A HN 0.359 nan 8.150 nan 0.000 0.450 52 N N -1.167 117.573 118.700 0.068 0.000 2.188 52 N HA -0.122 4.617 4.740 -0.003 0.000 0.184 52 N C 1.741 177.186 175.510 -0.109 0.000 1.018 52 N CA 1.245 54.318 53.050 0.038 0.000 0.858 52 N CB -0.119 38.494 38.487 0.209 0.000 0.989 52 N HN 0.505 nan 8.380 nan 0.000 0.426 53 K N -0.447 119.907 120.400 -0.077 0.000 2.217 53 K HA 0.062 4.380 4.320 -0.003 0.000 0.202 53 K C 1.412 177.938 176.600 -0.123 0.000 1.051 53 K CA 0.957 57.164 56.287 -0.134 0.000 0.952 53 K CB 0.237 32.714 32.500 -0.038 0.000 0.736 53 K HN 0.117 nan 8.250 nan 0.000 0.453 54 S N 0.691 116.334 115.700 -0.095 0.000 2.524 54 S HA -0.014 4.455 4.470 -0.003 0.000 0.216 54 S C 1.506 176.020 174.600 -0.144 0.000 0.987 54 S CA 0.338 58.477 58.200 -0.101 0.000 0.909 54 S CB 0.199 63.356 63.200 -0.070 0.000 0.781 54 S HN 0.174 nan 8.310 nan 0.000 0.521 55 K N 2.051 122.342 120.400 -0.181 0.000 2.113 55 K HA -0.087 4.231 4.320 -0.003 0.000 0.208 55 K C 1.422 177.865 176.600 -0.261 0.000 1.047 55 K CA 1.836 57.979 56.287 -0.240 0.000 0.928 55 K CB -0.722 31.591 32.500 -0.311 0.000 0.716 55 K HN 0.374 nan 8.250 nan 0.000 0.446 56 G N -0.471 108.166 108.800 -0.272 0.000 2.194 56 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.236 56 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.236 56 G C 0.256 175.005 174.900 -0.251 0.000 0.987 56 G CA 0.287 45.251 45.100 -0.226 0.000 0.635 56 G HN 0.536 nan 8.290 nan 0.000 0.520 57 I N -0.995 119.370 120.570 -0.342 0.000 2.934 57 I HA 0.812 4.981 4.170 -0.003 0.000 0.315 57 I C 0.579 176.446 176.117 -0.418 0.000 0.997 57 I CA -1.468 59.637 61.300 -0.325 0.000 1.184 57 I CB 1.381 39.187 38.000 -0.323 0.000 1.400 57 I HN -0.064 nan 8.210 nan 0.000 0.549 58 V N 2.634 122.369 119.914 -0.297 0.000 2.481 58 V HA 0.236 4.355 4.120 -0.003 0.000 0.286 58 V C -0.666 175.268 176.094 -0.267 0.000 1.042 58 V CA -0.333 61.804 62.300 -0.272 0.000 0.928 58 V CB 1.057 32.807 31.823 -0.121 0.000 0.986 58 V HN 0.700 nan 8.190 nan 0.000 0.462 59 W N 5.134 126.339 121.300 -0.158 0.000 2.253 59 W HA 0.447 5.106 4.660 -0.002 0.000 0.322 59 W C 0.377 176.727 176.519 -0.282 0.000 1.342 59 W CA 0.019 57.206 57.345 -0.264 0.000 1.218 59 W CB 0.501 29.717 29.460 -0.407 0.000 1.205 59 W HN 0.821 nan 8.180 nan 0.000 0.551 60 N N 0.103 118.820 118.700 0.030 0.000 3.106 60 N HA 0.231 4.970 4.740 -0.003 0.000 0.253 60 N C -0.092 175.456 175.510 0.064 0.000 1.506 60 N CA -0.884 52.196 53.050 0.050 0.000 0.876 60 N CB 0.267 38.824 38.487 0.116 0.000 1.452 60 N HN 0.158 nan 8.380 nan 0.000 0.542 61 N N -0.124 118.700 118.700 0.208 0.000 2.094 61 N HA -0.139 4.599 4.740 -0.003 0.000 0.191 61 N C 0.528 176.099 175.510 0.102 0.000 1.023 61 N CA 1.582 54.755 53.050 0.205 0.000 0.857 61 N CB -0.395 38.199 38.487 0.178 0.000 1.013 61 N HN 0.687 nan 8.380 nan 0.000 0.426 62 D N -1.143 119.309 120.400 0.087 0.000 2.078 62 D HA -0.101 4.537 4.640 -0.003 0.000 0.193 62 D C 1.828 178.156 176.300 0.046 0.000 0.990 62 D CA 2.046 56.082 54.000 0.060 0.000 0.827 62 D CB -0.133 40.704 40.800 0.062 0.000 0.975 62 D HN 0.406 nan 8.370 nan 0.000 0.451 63 T N -1.309 113.290 114.554 0.075 0.000 2.915 63 T HA -0.077 4.271 4.350 -0.003 0.000 0.269 63 T C 2.099 176.852 174.700 0.088 0.000 1.071 63 T CA 0.564 62.710 62.100 0.077 0.000 1.132 63 T CB -0.394 68.562 68.868 0.147 0.000 0.878 63 T HN 0.113 nan 8.240 nan 0.000 0.479 64 L N -0.474 120.816 121.223 0.111 0.000 2.240 64 L HA 0.140 4.478 4.340 -0.003 0.000 0.211 64 L C 2.815 179.693 176.870 0.012 0.000 1.106 64 L CA 0.532 55.379 54.840 0.011 0.000 0.793 64 L CB -0.422 41.539 42.059 -0.163 0.000 0.927 64 L HN 0.208 nan 8.230 nan 0.000 0.446 65 M N -0.701 118.906 119.600 0.012 0.000 2.254 65 M HA -0.186 4.292 4.480 -0.003 0.000 0.265 65 M C 2.094 178.376 176.300 -0.029 0.000 1.066 65 M CA 1.485 56.788 55.300 0.006 0.000 1.123 65 M CB -0.625 31.988 32.600 0.022 0.000 1.388 65 M HN 0.276 nan 8.290 nan 0.000 0.425 66 E N -0.543 119.609 120.200 -0.080 0.000 2.076 66 E HA -0.195 4.154 4.350 -0.003 0.000 0.190 66 E C 2.017 178.504 176.600 -0.187 0.000 0.979 66 E CA 0.742 57.061 56.400 -0.136 0.000 0.807 66 E CB -0.157 29.421 29.700 -0.204 0.000 0.761 66 E HN 0.471 nan 8.360 nan 0.000 0.454 67 Y N 0.890 120.911 120.300 -0.466 0.000 2.145 67 Y HA -0.179 4.369 4.550 -0.003 0.000 0.286 67 Y C 1.851 177.725 175.900 -0.042 0.000 1.145 67 Y CA 1.571 59.507 58.100 -0.274 0.000 1.148 67 Y CB -0.001 38.354 38.460 -0.175 0.000 0.981 67 Y HN 0.031 nan 8.280 nan 0.000 0.507 68 L N 0.372 121.484 121.223 -0.185 0.000 2.362 68 L HA -0.159 4.179 4.340 -0.003 0.000 0.219 68 L C 2.346 179.158 176.870 -0.096 0.000 1.134 68 L CA 1.134 55.852 54.840 -0.204 0.000 0.807 68 L CB -0.411 41.616 42.059 -0.053 0.000 0.927 68 L HN 0.387 nan 8.230 nan 0.000 0.447 69 E N 0.309 120.462 120.200 -0.078 0.000 2.107 69 E HA -0.166 4.183 4.350 -0.003 0.000 0.191 69 E C 0.446 177.008 176.600 -0.065 0.000 0.982 69 E CA 0.673 57.044 56.400 -0.048 0.000 0.809 69 E CB 0.378 30.063 29.700 -0.026 0.000 0.756 69 E HN 0.224 nan 8.360 nan 0.000 0.459 70 N N -0.964 117.695 118.700 -0.070 0.000 2.824 70 N HA 0.108 4.846 4.740 -0.003 0.000 0.224 70 N C -2.542 172.966 175.510 -0.004 0.000 1.418 70 N CA -1.195 51.831 53.050 -0.039 0.000 0.743 70 N CB 1.047 39.537 38.487 0.006 0.000 1.395 70 N HN -0.172 nan 8.380 nan 0.000 0.548 71 P HA -0.178 nan 4.420 nan 0.000 0.216 71 P C 1.053 178.481 177.300 0.213 0.000 1.150 71 P CA 1.501 64.536 63.100 -0.109 0.000 0.843 71 P CB 0.302 31.863 31.700 -0.231 0.000 0.787 72 K N 0.259 120.739 120.400 0.132 0.000 2.296 72 K HA -0.068 4.250 4.320 -0.003 0.000 0.200 72 K C 2.019 178.703 176.600 0.141 0.000 1.048 72 K CA 1.071 57.442 56.287 0.141 0.000 0.966 72 K CB -0.263 32.286 32.500 0.083 0.000 0.754 72 K HN -0.016 nan 8.250 nan 0.000 0.466 73 K N -0.484 120.004 120.400 0.145 0.000 2.356 73 K HA -0.074 4.245 4.320 -0.003 0.000 0.195 73 K C 1.307 178.038 176.600 0.217 0.000 1.037 73 K CA 0.163 56.533 56.287 0.139 0.000 1.014 73 K CB 0.015 32.582 32.500 0.110 0.000 0.815 73 K HN 0.207 nan 8.250 nan 0.000 0.507 74 Y N 0.940 121.335 120.300 0.157 0.000 2.314 74 Y HA 0.176 4.725 4.550 -0.003 0.000 0.294 74 Y C 0.459 176.469 175.900 0.183 0.000 1.119 74 Y CA 0.800 59.022 58.100 0.204 0.000 1.179 74 Y CB 0.554 39.234 38.460 0.367 0.000 1.025 74 Y HN -0.111 nan 8.280 nan 0.000 0.541 75 I N 2.734 123.483 120.570 0.299 0.000 2.698 75 I HA 0.263 4.432 4.170 -0.003 0.000 0.276 75 I C -2.650 173.551 176.117 0.139 0.000 1.166 75 I CA -2.068 59.325 61.300 0.155 0.000 1.101 75 I CB 1.185 39.339 38.000 0.256 0.000 1.305 75 I HN -0.113 nan 8.210 nan 0.000 0.526 76 P HA 0.195 nan 4.420 nan 0.000 0.271 76 P C 0.969 178.310 177.300 0.069 0.000 1.220 76 P CA 0.672 63.816 63.100 0.073 0.000 0.768 76 P CB 1.043 32.768 31.700 0.043 0.000 0.848 77 G N 1.282 110.129 108.800 0.078 0.000 2.253 77 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.209 77 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.209 77 G C 0.472 175.434 174.900 0.102 0.000 0.997 77 G CA 0.101 45.246 45.100 0.075 0.000 0.640 77 G HN 0.779 nan 8.290 nan 0.000 0.496 78 T N 1.041 115.678 114.554 0.139 0.000 2.926 78 T HA 0.425 4.774 4.350 -0.003 0.000 0.307 78 T C 1.513 176.313 174.700 0.165 0.000 1.059 78 T CA 1.067 63.278 62.100 0.185 0.000 1.122 78 T CB 0.535 69.561 68.868 0.262 0.000 0.972 78 T HN 0.623 nan 8.240 nan 0.000 0.545 79 K N 3.934 124.440 120.400 0.177 0.000 2.446 79 K HA 0.252 4.570 4.320 -0.003 0.000 0.203 79 K C 0.587 177.280 176.600 0.154 0.000 1.027 79 K CA -0.226 56.147 56.287 0.143 0.000 1.166 79 K CB 0.004 32.577 32.500 0.123 0.000 0.869 79 K HN 0.533 nan 8.250 nan 0.000 0.504 80 M N 2.704 122.422 119.600 0.196 0.000 2.261 80 M HA 0.223 4.702 4.480 -0.003 0.000 0.349 80 M C -1.129 175.285 176.300 0.190 0.000 1.305 80 M CA -0.706 54.712 55.300 0.197 0.000 1.240 80 M CB 0.450 33.214 32.600 0.272 0.000 1.394 80 M HN 0.041 nan 8.290 nan 0.000 0.438 81 I N 6.804 127.468 120.570 0.157 0.000 2.282 81 I HA 0.315 4.483 4.170 -0.003 0.000 0.290 81 I C -1.020 175.217 176.117 0.198 0.000 1.090 81 I CA -0.086 61.295 61.300 0.135 0.000 1.231 81 I CB -0.903 37.150 38.000 0.088 0.000 1.434 81 I HN 0.689 nan 8.210 nan 0.000 0.487 82 F N 4.155 124.104 119.950 -0.002 0.000 2.622 82 F HA 0.567 5.092 4.527 -0.002 0.000 0.318 82 F C 0.576 176.352 175.800 -0.040 0.000 1.135 82 F CA -0.645 57.341 58.000 -0.024 0.000 1.015 82 F CB 1.769 40.751 39.000 -0.029 0.000 1.275 82 F HN 0.348 nan 8.300 nan 0.000 0.457 83 A N 3.752 126.039 122.820 -0.888 0.000 2.015 83 A HA 0.511 4.830 4.320 -0.003 0.000 0.219 83 A C 1.133 178.394 177.584 -0.537 0.000 1.163 83 A CA 1.166 52.871 52.037 -0.553 0.000 0.646 83 A CB -1.075 17.670 19.000 -0.426 0.000 0.806 83 A HN 2.086 nan 8.150 nan 0.000 0.448 84 G N -1.821 106.442 108.800 -0.895 0.000 2.465 84 G HA2 0.119 4.077 3.960 -0.003 0.000 0.681 84 G HA3 0.119 4.077 3.960 -0.003 0.000 0.681 84 G C -0.755 174.028 174.900 -0.195 0.000 1.340 84 G CA -0.502 44.412 45.100 -0.311 0.000 0.884 84 G HN 0.442 nan 8.290 nan 0.000 0.650 85 I N 2.269 122.845 120.570 0.010 0.000 2.337 85 I HA 0.218 4.387 4.170 -0.003 0.000 0.285 85 I C 0.920 177.038 176.117 0.001 0.000 1.041 85 I CA -0.855 60.470 61.300 0.042 0.000 1.199 85 I CB 1.439 39.505 38.000 0.111 0.000 1.370 85 I HN 0.420 nan 8.210 nan 0.000 0.470 86 K N 4.324 124.711 120.400 -0.021 0.000 2.314 86 K HA 0.125 4.444 4.320 -0.003 0.000 0.198 86 K C 0.417 177.013 176.600 -0.008 0.000 1.045 86 K CA 0.394 56.667 56.287 -0.024 0.000 0.988 86 K CB 0.131 32.607 32.500 -0.040 0.000 0.783 86 K HN 0.454 nan 8.250 nan 0.000 0.484 87 K N 2.091 122.491 120.400 0.001 0.000 2.339 87 K HA 0.056 4.374 4.320 -0.003 0.000 0.286 87 K C 1.070 177.678 176.600 0.014 0.000 1.050 87 K CA -0.115 56.176 56.287 0.007 0.000 0.956 87 K CB 1.372 33.878 32.500 0.009 0.000 0.990 87 K HN -0.117 nan 8.250 nan 0.000 0.475 88 K N 2.948 123.355 120.400 0.013 0.000 2.097 88 K HA -0.118 4.200 4.320 -0.003 0.000 0.205 88 K C 1.616 178.229 176.600 0.022 0.000 1.050 88 K CA 1.647 57.944 56.287 0.017 0.000 0.938 88 K CB -0.195 32.313 32.500 0.015 0.000 0.718 88 K HN 0.815 nan 8.250 nan 0.000 0.442 89 G N 0.842 109.653 108.800 0.020 0.000 2.408 89 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.217 89 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.217 89 G C 1.400 176.316 174.900 0.027 0.000 1.150 89 G CA 0.557 45.670 45.100 0.022 0.000 0.776 89 G HN 0.476 nan 8.290 nan 0.000 0.542 90 E N -0.176 120.041 120.200 0.028 0.000 2.152 90 E HA 0.000 4.349 4.350 -0.003 0.000 0.192 90 E C 2.607 179.236 176.600 0.048 0.000 0.983 90 E CA 0.194 56.615 56.400 0.035 0.000 0.818 90 E CB 0.007 29.727 29.700 0.034 0.000 0.758 90 E HN 0.320 nan 8.360 nan 0.000 0.467 91 R N 0.066 120.593 120.500 0.044 0.000 2.066 91 R HA -0.124 4.215 4.340 -0.003 0.000 0.232 91 R C 2.440 178.775 176.300 0.059 0.000 1.131 91 R CA 1.467 57.597 56.100 0.050 0.000 0.955 91 R CB -0.121 30.200 30.300 0.036 0.000 0.851 91 R HN 0.152 nan 8.270 nan 0.000 0.432 92 Q N 0.382 120.212 119.800 0.050 0.000 2.096 92 Q HA -0.227 4.112 4.340 -0.003 0.000 0.208 92 Q C 1.421 177.460 176.000 0.064 0.000 0.993 92 Q CA 2.182 58.017 55.803 0.054 0.000 0.862 92 Q CB -0.004 28.758 28.738 0.040 0.000 0.915 92 Q HN 0.258 nan 8.270 nan 0.000 0.416 93 D N -0.530 119.906 120.400 0.060 0.000 2.144 93 D HA -0.121 4.517 4.640 -0.003 0.000 0.200 93 D C 1.593 177.957 176.300 0.106 0.000 0.978 93 D CA 0.526 54.566 54.000 0.066 0.000 0.833 93 D CB -0.081 40.747 40.800 0.048 0.000 0.961 93 D HN 0.149 nan 8.370 nan 0.000 0.470 94 L N 0.253 121.544 121.223 0.114 0.000 2.109 94 L HA -0.067 4.271 4.340 -0.003 0.000 0.207 94 L C 2.014 179.001 176.870 0.196 0.000 1.086 94 L CA 1.126 56.070 54.840 0.174 0.000 0.760 94 L CB -0.302 41.843 42.059 0.142 0.000 0.910 94 L HN -0.128 nan 8.230 nan 0.000 0.437 95 V N 0.100 120.103 119.914 0.147 0.000 2.407 95 V HA -0.258 3.861 4.120 -0.003 0.000 0.248 95 V C 2.722 178.903 176.094 0.145 0.000 1.055 95 V CA 1.563 63.970 62.300 0.178 0.000 1.049 95 V CB -1.294 30.627 31.823 0.164 0.000 0.662 95 V HN 0.588 nan 8.190 nan 0.000 0.455 96 A N -1.277 121.602 122.820 0.097 0.000 2.016 96 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 96 A C 2.093 179.694 177.584 0.029 0.000 1.162 96 A CA 1.367 53.421 52.037 0.028 0.000 0.662 96 A CB -0.552 18.471 19.000 0.038 0.000 0.812 96 A HN 0.651 nan 8.150 nan 0.000 0.450 97 Y N 0.446 120.731 120.300 -0.025 0.000 2.243 97 Y HA -0.029 4.518 4.550 -0.004 0.000 0.293 97 Y C 1.804 177.646 175.900 -0.097 0.000 1.124 97 Y CA 1.310 59.377 58.100 -0.054 0.000 1.159 97 Y CB -0.326 38.120 38.460 -0.024 0.000 1.008 97 Y HN 0.178 nan 8.280 nan 0.000 0.527 98 L N 0.550 121.673 121.223 -0.167 0.000 2.043 98 L HA -0.283 4.055 4.340 -0.003 0.000 0.212 98 L C 2.640 179.347 176.870 -0.272 0.000 1.075 98 L CA 2.072 56.788 54.840 -0.208 0.000 0.752 98 L CB -0.583 41.553 42.059 0.128 0.000 0.891 98 L HN 0.203 nan 8.230 nan 0.000 0.432 99 K N -0.624 119.535 120.400 -0.402 0.000 2.097 99 K HA -0.188 4.130 4.320 -0.003 0.000 0.206 99 K C 2.388 178.636 176.600 -0.586 0.000 1.049 99 K CA 1.541 57.266 56.287 -0.937 0.000 0.933 99 K CB -0.005 31.985 32.500 -0.850 0.000 0.717 99 K HN 0.100 nan 8.250 nan 0.000 0.442 100 S N -0.495 114.956 115.700 -0.416 0.000 2.387 100 S HA -0.038 4.430 4.470 -0.003 0.000 0.226 100 S C 1.629 176.033 174.600 -0.327 0.000 1.026 100 S CA 1.132 59.147 58.200 -0.308 0.000 0.972 100 S CB -0.025 63.049 63.200 -0.209 0.000 0.814 100 S HN 0.429 nan 8.310 nan 0.000 0.477 101 A N 0.123 122.651 122.820 -0.486 0.000 2.303 101 A HA 0.243 4.562 4.320 -0.003 0.000 0.217 101 A C 1.707 179.161 177.584 -0.216 0.000 1.205 101 A CA 0.904 52.695 52.037 -0.411 0.000 0.875 101 A CB -0.268 18.212 19.000 -0.866 0.000 0.910 101 A HN 0.607 nan 8.150 nan 0.000 0.501 102 T N -2.054 112.285 114.554 -0.357 0.000 3.174 102 T HA 0.449 4.798 4.350 -0.003 0.000 0.269 102 T C 0.277 174.341 174.700 -1.058 0.000 1.017 102 T CA 0.574 62.392 62.100 -0.471 0.000 0.899 102 T CB -0.632 68.067 68.868 -0.283 0.000 1.077 102 T HN 0.700 nan 8.240 nan 0.000 0.552 103 S N 0.000 115.237 115.700 -0.772 0.000 2.498 103 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 103 S CA 0.000 57.818 58.200 -0.637 0.000 1.107 103 S CB 0.000 62.906 63.200 -0.490 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517