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 1g31_1_E DATA FIRST_RESID 5 DATA SEQUENCE QQLPIRAVGE YVILVSEPAQ AGDEEVTESG LIIGKRVQGE VPELCVVHSV DATA SEQUENCE GPDVPEGFCE VGDLTSLPVG QIRNVPHPFV ALGLKQPKEI KQKFVTCHYK DATA SEQUENCE AIPCLYK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.070 176.000 0.117 0.000 1.003 5 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 5 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 6 Q N 2.230 122.037 119.800 0.010 0.000 2.262 6 Q HA 0.317 4.657 4.340 0.000 0.000 0.272 6 Q C -0.134 175.985 176.000 0.199 0.000 1.076 6 Q CA 0.715 56.532 55.803 0.023 0.000 0.905 6 Q CB 0.718 29.425 28.738 -0.050 0.000 1.182 6 Q HN 0.358 nan 8.270 nan 0.000 0.390 7 L N 4.218 125.647 121.223 0.343 0.000 2.397 7 L HA 0.464 4.804 4.340 0.000 0.000 0.266 7 L C -1.684 175.245 176.870 0.099 0.000 1.040 7 L CA -2.086 52.862 54.840 0.181 0.000 0.800 7 L CB 0.714 42.778 42.059 0.009 0.000 1.324 7 L HN 0.394 nan 8.230 nan 0.000 0.469 8 P HA 0.267 nan 4.420 nan 0.000 0.231 8 P C -0.781 176.472 177.300 -0.079 0.000 1.811 8 P CA 0.404 63.508 63.100 0.006 0.000 1.051 8 P CB 0.262 31.982 31.700 0.034 0.000 1.951 9 I N 2.553 123.077 120.570 -0.076 0.000 2.685 9 I HA 0.405 4.575 4.170 0.000 0.000 0.289 9 I C -1.414 174.692 176.117 -0.018 0.000 1.292 9 I CA -1.007 60.207 61.300 -0.143 0.000 1.050 9 I CB 2.077 39.834 38.000 -0.404 0.000 1.301 9 I HN 0.067 nan 8.210 nan 0.000 0.425 10 R N 6.094 126.586 120.500 -0.012 0.000 2.750 10 R HA 0.897 5.237 4.340 0.000 0.000 0.281 10 R C -1.008 175.309 176.300 0.028 0.000 0.972 10 R CA -0.822 55.301 56.100 0.039 0.000 0.912 10 R CB 1.712 32.030 30.300 0.031 0.000 1.187 10 R HN 0.513 nan 8.270 nan 0.000 0.464 11 A N 1.983 124.841 122.820 0.064 0.000 2.354 11 A HA 0.564 4.884 4.320 0.000 0.000 0.269 11 A C 0.299 177.922 177.584 0.066 0.000 1.109 11 A CA -0.571 51.509 52.037 0.073 0.000 0.800 11 A CB 0.628 19.696 19.000 0.113 0.000 1.045 11 A HN 0.699 nan 8.150 nan 0.000 0.489 12 V N 0.156 120.119 119.914 0.081 0.000 3.103 12 V HA 0.950 5.070 4.120 0.000 0.000 0.318 12 V C 0.943 177.131 176.094 0.156 0.000 1.114 12 V CA 0.010 62.359 62.300 0.082 0.000 1.020 12 V CB 0.499 32.352 31.823 0.050 0.000 1.085 12 V HN 2.575 nan 8.190 nan 0.000 0.446 13 G N 1.651 110.514 108.800 0.106 0.000 2.634 13 G HA2 -0.294 3.667 3.960 0.000 0.000 0.309 13 G HA3 -0.294 3.667 3.960 0.000 0.000 0.309 13 G C 0.332 175.248 174.900 0.028 0.000 1.265 13 G CA 0.882 46.042 45.100 0.100 0.000 0.998 13 G HN 1.077 nan 8.290 nan 0.000 0.551 14 E N 0.159 120.335 120.200 -0.041 0.000 2.403 14 E HA 0.305 4.656 4.350 0.000 0.000 0.188 14 E C -0.032 176.324 176.600 -0.406 0.000 1.056 14 E CA -0.229 56.035 56.400 -0.226 0.000 0.892 14 E CB 0.146 29.723 29.700 -0.205 0.000 1.049 14 E HN 0.412 nan 8.360 nan 0.000 0.465 15 Y N -0.113 120.136 120.300 -0.085 0.000 2.334 15 Y HA 0.328 4.878 4.550 0.000 0.000 0.325 15 Y C 0.385 176.274 175.900 -0.019 0.000 1.308 15 Y CA -0.696 57.374 58.100 -0.050 0.000 1.389 15 Y CB 0.956 39.419 38.460 0.004 0.000 1.328 15 Y HN -0.297 nan 8.280 nan 0.000 0.532 16 V N 2.817 122.857 119.914 0.210 0.000 2.808 16 V HA 0.360 4.480 4.120 0.000 0.000 0.308 16 V C -0.711 175.489 176.094 0.177 0.000 1.099 16 V CA -1.004 61.394 62.300 0.163 0.000 0.920 16 V CB 2.038 33.953 31.823 0.152 0.000 1.014 16 V HN 0.520 nan 8.190 nan 0.000 0.425 17 I N 5.436 126.108 120.570 0.169 0.000 2.354 17 I HA 0.475 4.645 4.170 0.000 0.000 0.292 17 I C -0.784 175.440 176.117 0.178 0.000 0.989 17 I CA -0.423 60.978 61.300 0.168 0.000 1.188 17 I CB 1.426 39.525 38.000 0.165 0.000 1.342 17 I HN 0.269 nan 8.210 nan 0.000 0.457 18 L N 6.511 127.807 121.223 0.122 0.000 2.256 18 L HA 0.665 5.005 4.340 0.000 0.000 0.261 18 L C -0.426 176.396 176.870 -0.081 0.000 1.022 18 L CA -1.039 53.840 54.840 0.065 0.000 0.828 18 L CB 2.010 44.104 42.059 0.059 0.000 1.374 18 L HN 0.175 nan 8.230 nan 0.000 0.436 19 V N 0.044 119.864 119.914 -0.156 0.000 2.483 19 V HA 0.339 4.459 4.120 0.000 0.000 0.297 19 V C 0.218 176.204 176.094 -0.180 0.000 1.027 19 V CA -0.553 61.533 62.300 -0.357 0.000 0.855 19 V CB 1.877 33.396 31.823 -0.507 0.000 0.995 19 V HN 0.828 nan 8.190 nan 0.000 0.424 20 S N 3.537 119.143 115.700 -0.156 0.000 2.568 20 S HA 0.197 4.667 4.470 0.000 0.000 0.282 20 S C 0.115 174.669 174.600 -0.076 0.000 1.338 20 S CA -0.366 57.785 58.200 -0.081 0.000 1.045 20 S CB 0.412 63.579 63.200 -0.055 0.000 0.873 20 S HN 0.677 nan 8.310 nan 0.000 0.516 21 E N 2.433 122.604 120.200 -0.048 0.000 2.331 21 E HA 0.174 4.524 4.350 0.000 0.000 0.272 21 E C -1.526 175.053 176.600 -0.036 0.000 1.036 21 E CA -2.188 54.187 56.400 -0.043 0.000 0.864 21 E CB 0.252 29.930 29.700 -0.038 0.000 1.035 21 E HN 0.271 nan 8.360 nan 0.000 0.408 22 P HA -0.155 nan 4.420 nan 0.000 0.216 22 P C -0.352 176.935 177.300 -0.022 0.000 1.157 22 P CA 1.612 64.697 63.100 -0.025 0.000 0.880 22 P CB 0.324 32.011 31.700 -0.022 0.000 0.791 23 A N -0.542 122.263 122.820 -0.026 0.000 2.317 23 A HA 0.537 4.857 4.320 0.000 0.000 0.327 23 A C -0.230 177.338 177.584 -0.028 0.000 1.178 23 A CA -0.330 51.692 52.037 -0.024 0.000 0.817 23 A CB 0.834 19.819 19.000 -0.026 0.000 1.189 23 A HN -0.103 nan 8.150 nan 0.000 0.489 24 Q N 0.343 120.130 119.800 -0.022 0.000 2.528 24 Q HA 0.549 4.890 4.340 0.000 0.000 0.289 24 Q C 0.595 176.584 176.000 -0.017 0.000 1.091 24 Q CA -0.202 55.589 55.803 -0.020 0.000 0.797 24 Q CB 1.896 30.627 28.738 -0.012 0.000 1.466 24 Q HN 0.883 nan 8.270 nan 0.000 0.436 25 A N 0.440 123.251 122.820 -0.015 0.000 2.277 25 A HA 0.011 4.331 4.320 0.000 0.000 0.208 25 A C 1.170 178.749 177.584 -0.007 0.000 1.202 25 A CA 1.152 53.182 52.037 -0.012 0.000 0.762 25 A CB -0.834 18.160 19.000 -0.009 0.000 0.770 25 A HN 0.634 nan 8.150 nan 0.000 0.487 26 G N -0.346 108.451 108.800 -0.006 0.000 3.392 26 G HA2 0.256 4.216 3.960 0.000 0.000 0.247 26 G HA3 0.256 4.216 3.960 0.000 0.000 0.247 26 G C 0.083 174.980 174.900 -0.005 0.000 1.161 26 G CA 0.290 45.387 45.100 -0.004 0.000 1.739 26 G HN 0.495 nan 8.290 nan 0.000 0.619 27 D N -0.247 120.150 120.400 -0.006 0.000 2.479 27 D HA -0.017 4.624 4.640 0.000 0.000 0.221 27 D C 0.822 177.119 176.300 -0.005 0.000 1.104 27 D CA 0.009 54.005 54.000 -0.006 0.000 0.849 27 D CB 0.454 41.249 40.800 -0.009 0.000 1.072 27 D HN 0.445 nan 8.370 nan 0.000 0.502 28 E N 2.044 122.242 120.200 -0.004 0.000 2.676 28 E HA 0.024 4.375 4.350 0.000 0.000 0.318 28 E C 0.227 176.826 176.600 -0.002 0.000 1.514 28 E CA 0.074 56.472 56.400 -0.003 0.000 1.667 28 E CB 0.061 29.760 29.700 -0.002 0.000 1.336 28 E HN 0.088 nan 8.360 nan 0.000 0.492 29 E N 0.667 120.866 120.200 -0.002 0.000 2.301 29 E HA -0.018 4.332 4.350 0.000 0.000 0.195 29 E C 0.390 176.989 176.600 -0.001 0.000 1.171 29 E CA 0.139 56.538 56.400 -0.001 0.000 1.142 29 E CB 0.352 30.051 29.700 -0.001 0.000 1.218 29 E HN 0.198 nan 8.360 nan 0.000 0.448 30 V N 0.684 120.597 119.914 -0.001 0.000 3.331 30 V HA 0.019 4.139 4.120 0.000 0.000 0.332 30 V C 0.653 176.747 176.094 0.000 0.000 1.341 30 V CA 0.255 62.554 62.300 -0.000 0.000 1.218 30 V CB -0.450 31.373 31.823 -0.001 0.000 1.152 30 V HN 0.073 nan 8.190 nan 0.000 0.445 31 T N 1.016 115.570 114.554 0.001 0.000 2.889 31 T HA 0.241 4.591 4.350 0.000 0.000 0.291 31 T C 0.147 174.847 174.700 0.001 0.000 0.995 31 T CA -0.290 61.811 62.100 0.001 0.000 1.092 31 T CB 1.607 70.476 68.868 0.001 0.000 0.954 31 T HN 0.537 nan 8.240 nan 0.000 0.506 32 E N 2.087 122.287 120.200 0.001 0.000 2.465 32 E HA 0.043 4.393 4.350 0.000 0.000 0.260 32 E C -0.298 176.303 176.600 0.001 0.000 0.980 32 E CA -0.217 56.184 56.400 0.001 0.000 0.927 32 E CB 0.432 30.133 29.700 0.001 0.000 0.934 32 E HN 0.535 nan 8.360 nan 0.000 0.459 33 S N 2.497 118.198 115.700 0.001 0.000 2.579 33 S HA 0.336 4.806 4.470 0.000 0.000 0.275 33 S C 0.902 175.503 174.600 0.001 0.000 1.345 33 S CA 0.170 58.371 58.200 0.001 0.000 1.031 33 S CB 1.162 64.362 63.200 0.001 0.000 0.892 33 S HN 0.883 nan 8.310 nan 0.000 0.529 34 G N 0.870 109.671 108.800 0.001 0.000 2.143 34 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 34 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 34 G C -0.121 174.780 174.900 0.002 0.000 0.991 34 G CA -0.091 45.010 45.100 0.002 0.000 0.689 34 G HN 0.535 nan 8.290 nan 0.000 0.522 35 L N 0.198 121.422 121.223 0.002 0.000 2.334 35 L HA 0.570 4.910 4.340 0.000 0.000 0.277 35 L C 0.928 177.800 176.870 0.002 0.000 1.075 35 L CA -0.974 53.867 54.840 0.002 0.000 0.804 35 L CB 1.360 43.420 42.059 0.002 0.000 1.174 35 L HN 0.024 nan 8.230 nan 0.000 0.438 36 I N 3.498 124.069 120.570 0.002 0.000 2.312 36 I HA 0.176 4.346 4.170 0.000 0.000 0.291 36 I C -0.336 175.783 176.117 0.003 0.000 1.031 36 I CA -0.405 60.897 61.300 0.003 0.000 1.293 36 I CB 1.220 39.221 38.000 0.002 0.000 1.403 36 I HN 0.341 nan 8.210 nan 0.000 0.484 37 I N 6.128 126.700 120.570 0.003 0.000 2.342 37 I HA 0.306 4.476 4.170 0.000 0.000 0.291 37 I C 1.037 177.157 176.117 0.004 0.000 1.010 37 I CA 0.151 61.453 61.300 0.004 0.000 1.308 37 I CB 1.122 39.124 38.000 0.004 0.000 1.400 37 I HN 0.537 nan 8.210 nan 0.000 0.488 38 G N 4.812 113.615 108.800 0.004 0.000 2.667 38 G HA2 0.161 4.121 3.960 0.000 0.000 0.250 38 G HA3 0.161 4.121 3.960 0.000 0.000 0.250 38 G C 0.684 175.587 174.900 0.005 0.000 1.212 38 G CA -0.458 44.644 45.100 0.004 0.000 0.874 38 G HN 0.699 nan 8.290 nan 0.000 0.561 39 K N -0.266 120.137 120.400 0.005 0.000 2.103 39 K HA -0.049 4.271 4.320 0.000 0.000 0.204 39 K C 2.501 179.105 176.600 0.007 0.000 1.052 39 K CA 0.768 57.058 56.287 0.006 0.000 0.945 39 K CB 0.038 32.542 32.500 0.006 0.000 0.722 39 K HN 0.495 nan 8.250 nan 0.000 0.443 40 R N 1.321 121.824 120.500 0.006 0.000 2.073 40 R HA -0.137 4.204 4.340 0.000 0.000 0.234 40 R C 2.091 178.395 176.300 0.007 0.000 1.134 40 R CA 1.331 57.435 56.100 0.006 0.000 0.952 40 R CB -0.314 29.989 30.300 0.005 0.000 0.850 40 R HN -0.041 nan 8.270 nan 0.000 0.433 41 V N 1.464 121.382 119.914 0.006 0.000 2.233 41 V HA -0.303 3.817 4.120 0.000 0.000 0.247 41 V C 2.421 178.520 176.094 0.008 0.000 1.050 41 V CA 2.185 64.489 62.300 0.007 0.000 1.010 41 V CB -0.627 31.199 31.823 0.006 0.000 0.637 41 V HN 0.485 nan 8.190 nan 0.000 0.444 42 Q N -0.040 119.765 119.800 0.008 0.000 2.135 42 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 42 Q C 2.294 178.301 176.000 0.011 0.000 0.981 42 Q CA 1.666 57.474 55.803 0.009 0.000 0.856 42 Q CB -0.560 28.183 28.738 0.009 0.000 0.902 42 Q HN 0.735 nan 8.270 nan 0.000 0.425 43 G N 0.542 109.349 108.800 0.011 0.000 2.471 43 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 43 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 43 G C 1.183 176.093 174.900 0.016 0.000 1.125 43 G CA 0.333 45.441 45.100 0.014 0.000 0.775 43 G HN 0.168 nan 8.290 nan 0.000 0.548 44 E N 0.330 120.539 120.200 0.014 0.000 2.230 44 E HA 0.033 4.383 4.350 0.000 0.000 0.192 44 E C 1.248 177.859 176.600 0.018 0.000 0.987 44 E CA -0.157 56.253 56.400 0.016 0.000 0.841 44 E CB -0.340 29.367 29.700 0.013 0.000 0.783 44 E HN 0.188 nan 8.360 nan 0.000 0.481 45 V N 4.610 124.534 119.914 0.016 0.000 2.584 45 V HA -0.055 4.066 4.120 0.000 0.000 0.303 45 V C -2.118 173.989 176.094 0.022 0.000 1.035 45 V CA -0.464 61.846 62.300 0.017 0.000 1.172 45 V CB -0.147 31.684 31.823 0.013 0.000 0.896 45 V HN 0.026 nan 8.190 nan 0.000 0.486 46 P HA 0.372 nan 4.420 nan 0.000 0.277 46 P C -0.802 176.515 177.300 0.029 0.000 1.240 46 P CA -0.420 62.701 63.100 0.035 0.000 0.798 46 P CB 0.769 32.495 31.700 0.043 0.000 0.979 47 E N 1.666 121.888 120.200 0.037 0.000 2.244 47 E HA 0.360 4.710 4.350 0.000 0.000 0.260 47 E C -1.394 175.228 176.600 0.037 0.000 0.884 47 E CA -0.400 56.017 56.400 0.028 0.000 0.777 47 E CB 0.332 30.049 29.700 0.028 0.000 1.197 47 E HN 0.250 nan 8.360 nan 0.000 0.416 48 L N 4.492 125.725 121.223 0.017 0.000 2.319 48 L HA 0.479 4.819 4.340 0.000 0.000 0.280 48 L C -0.605 176.273 176.870 0.014 0.000 1.099 48 L CA -0.518 54.332 54.840 0.016 0.000 0.828 48 L CB 0.435 42.474 42.059 -0.033 0.000 1.150 48 L HN 0.666 nan 8.230 nan 0.000 0.442 49 C N 2.407 121.730 119.300 0.038 0.000 3.171 49 C HA 0.714 5.174 4.460 0.000 0.000 0.308 49 C C -0.206 174.805 174.990 0.036 0.000 1.334 49 C CA -0.893 58.138 59.018 0.021 0.000 1.473 49 C CB 1.979 29.738 27.740 0.031 0.000 1.866 49 C HN 0.462 nan 8.230 nan 0.000 0.465 50 V N 1.710 121.633 119.914 0.015 0.000 2.495 50 V HA 0.405 4.526 4.120 0.000 0.000 0.298 50 V C -0.156 175.970 176.094 0.053 0.000 1.031 50 V CA -0.483 61.835 62.300 0.031 0.000 0.871 50 V CB 1.758 33.587 31.823 0.011 0.000 0.988 50 V HN 0.728 nan 8.190 nan 0.000 0.432 51 V N 4.087 124.044 119.914 0.072 0.000 2.540 51 V HA 0.023 4.143 4.120 0.000 0.000 0.297 51 V C 1.007 177.174 176.094 0.121 0.000 1.024 51 V CA 0.623 62.984 62.300 0.102 0.000 1.105 51 V CB 0.257 32.133 31.823 0.089 0.000 0.938 51 V HN 1.074 nan 8.190 nan 0.000 0.482 52 H N 2.727 121.829 119.070 0.053 0.000 2.594 52 H HA 0.339 4.895 4.556 0.000 0.000 0.274 52 H C 0.884 176.262 175.328 0.084 0.000 0.982 52 H CA 0.837 56.927 56.048 0.070 0.000 1.228 52 H CB 0.818 30.643 29.762 0.106 0.000 1.447 52 H HN 0.648 nan 8.280 nan 0.000 0.485 53 S N 0.265 116.121 115.700 0.259 0.000 2.543 53 S HA 0.476 4.946 4.470 0.000 0.000 0.273 53 S C -1.955 172.727 174.600 0.137 0.000 1.152 53 S CA -0.730 57.577 58.200 0.178 0.000 0.910 53 S CB 1.414 64.771 63.200 0.261 0.000 1.105 53 S HN 0.080 nan 8.310 nan 0.000 0.465 54 V N 3.896 123.863 119.914 0.089 0.000 2.384 54 V HA 0.635 4.755 4.120 0.000 0.000 0.287 54 V C 1.244 177.360 176.094 0.037 0.000 1.020 54 V CA -0.333 62.009 62.300 0.070 0.000 0.850 54 V CB 1.140 32.999 31.823 0.061 0.000 0.987 54 V HN 1.058 nan 8.190 nan 0.000 0.436 55 G N 5.729 114.548 108.800 0.031 0.000 2.474 55 G HA2 0.188 4.148 3.960 0.000 0.000 0.233 55 G HA3 0.188 4.148 3.960 0.000 0.000 0.233 55 G C -0.837 174.044 174.900 -0.031 0.000 1.278 55 G CA -0.566 44.544 45.100 0.018 0.000 0.861 55 G HN 0.623 nan 8.290 nan 0.000 0.567 56 P HA -0.058 nan 4.420 nan 0.000 0.226 56 P C 0.330 177.592 177.300 -0.063 0.000 1.146 56 P CA 0.972 64.053 63.100 -0.032 0.000 0.773 56 P CB 0.442 32.135 31.700 -0.011 0.000 0.772 57 D N -0.949 119.399 120.400 -0.086 0.000 2.369 57 D HA 0.056 4.697 4.640 0.000 0.000 0.211 57 D C 0.466 176.603 176.300 -0.271 0.000 1.077 57 D CA 0.026 53.954 54.000 -0.120 0.000 0.842 57 D CB 0.204 40.967 40.800 -0.062 0.000 0.947 57 D HN 0.013 nan 8.370 nan 0.000 0.509 58 V N 4.207 123.904 119.914 -0.361 0.000 2.572 58 V HA 0.101 4.221 4.120 0.000 0.000 0.291 58 V C -1.803 173.992 176.094 -0.500 0.000 1.039 58 V CA -1.243 60.616 62.300 -0.734 0.000 1.055 58 V CB 0.562 32.058 31.823 -0.545 0.000 0.969 58 V HN 0.047 nan 8.190 nan 0.000 0.482 59 P HA -0.035 nan 4.420 nan 0.000 0.263 59 P C -0.034 177.207 177.300 -0.098 0.000 1.175 59 P CA 0.083 63.038 63.100 -0.242 0.000 0.761 59 P CB 0.527 32.121 31.700 -0.176 0.000 0.794 60 E N 2.011 122.179 120.200 -0.052 0.000 2.452 60 E HA 0.135 4.485 4.350 0.000 0.000 0.261 60 E C 1.095 177.707 176.600 0.020 0.000 0.987 60 E CA 0.651 57.042 56.400 -0.014 0.000 0.926 60 E CB -0.489 29.202 29.700 -0.016 0.000 0.934 60 E HN 0.798 nan 8.360 nan 0.000 0.452 61 G N 3.967 112.782 108.800 0.026 0.000 2.143 61 G HA2 -0.330 3.630 3.960 0.000 0.000 0.248 61 G HA3 -0.330 3.630 3.960 0.000 0.000 0.248 61 G C 0.176 175.095 174.900 0.031 0.000 0.991 61 G CA 0.324 45.435 45.100 0.017 0.000 0.689 61 G HN 0.644 nan 8.290 nan 0.000 0.522 62 F N 0.940 120.855 119.950 -0.058 0.000 2.118 62 F HA 0.278 4.806 4.527 0.001 0.000 0.293 62 F C 1.758 177.547 175.800 -0.018 0.000 1.102 62 F CA 1.869 59.844 58.000 -0.042 0.000 1.247 62 F CB -0.014 38.934 39.000 -0.088 0.000 1.017 62 F HN 0.877 nan 8.300 nan 0.000 0.475 63 C N -1.316 117.931 119.300 -0.088 0.000 3.314 63 C HA 0.698 5.158 4.460 0.000 0.000 0.344 63 C C -1.215 173.766 174.990 -0.015 0.000 1.461 63 C CA -1.158 57.775 59.018 -0.141 0.000 1.249 63 C CB 1.333 28.997 27.740 -0.127 0.000 1.632 63 C HN 0.400 nan 8.230 nan 0.000 0.452 64 E N 0.203 120.392 120.200 -0.018 0.000 2.343 64 E HA 0.554 4.904 4.350 0.000 0.000 0.270 64 E C -1.061 175.545 176.600 0.010 0.000 0.895 64 E CA -0.740 55.660 56.400 -0.000 0.000 0.767 64 E CB 2.367 32.059 29.700 -0.014 0.000 1.248 64 E HN 0.594 nan 8.360 nan 0.000 0.440 65 V N 1.603 121.521 119.914 0.008 0.000 2.694 65 V HA 0.159 4.279 4.120 0.000 0.000 0.306 65 V C 1.372 177.464 176.094 -0.004 0.000 1.054 65 V CA 1.959 64.259 62.300 0.000 0.000 1.161 65 V CB 0.416 32.220 31.823 -0.032 0.000 0.916 65 V HN 1.115 nan 8.190 nan 0.000 0.490 66 G N 3.403 112.206 108.800 0.005 0.000 2.258 66 G HA2 -0.186 3.774 3.960 0.000 0.000 0.233 66 G HA3 -0.186 3.774 3.960 0.000 0.000 0.233 66 G C -0.031 174.879 174.900 0.017 0.000 1.006 66 G CA 0.008 45.111 45.100 0.006 0.000 0.620 66 G HN 0.670 nan 8.290 nan 0.000 0.511 67 D N 0.760 121.172 120.400 0.020 0.000 2.424 67 D HA 0.430 5.071 4.640 0.000 0.000 0.244 67 D C 0.466 176.797 176.300 0.053 0.000 1.134 67 D CA -0.009 54.007 54.000 0.026 0.000 0.881 67 D CB 1.666 42.467 40.800 0.002 0.000 1.191 67 D HN 0.374 nan 8.370 nan 0.000 0.445 68 L N 2.220 123.493 121.223 0.083 0.000 2.325 68 L HA 0.510 4.851 4.340 0.000 0.000 0.279 68 L C 0.100 177.102 176.870 0.219 0.000 1.054 68 L CA 0.325 55.242 54.840 0.128 0.000 0.804 68 L CB 1.737 43.870 42.059 0.123 0.000 1.200 68 L HN 0.349 nan 8.230 nan 0.000 0.436 69 T N 2.044 116.730 114.554 0.220 0.000 2.681 69 T HA 0.606 4.957 4.350 0.000 0.000 0.296 69 T C -1.518 173.342 174.700 0.268 0.000 1.157 69 T CA -0.444 61.794 62.100 0.232 0.000 1.025 69 T CB 1.502 70.430 68.868 0.101 0.000 1.441 69 T HN 0.675 nan 8.240 nan 0.000 0.504 70 S N 0.812 116.652 115.700 0.233 0.000 2.557 70 S HA 0.815 5.285 4.470 0.000 0.000 0.291 70 S C -1.613 173.055 174.600 0.113 0.000 1.116 70 S CA -0.628 57.685 58.200 0.189 0.000 0.992 70 S CB 0.322 63.678 63.200 0.260 0.000 1.028 70 S HN 0.579 nan 8.310 nan 0.000 0.484 71 L N 4.782 126.058 121.223 0.088 0.000 2.401 71 L HA 0.581 4.922 4.340 0.000 0.000 0.266 71 L C -2.537 174.367 176.870 0.056 0.000 0.991 71 L CA -2.487 52.395 54.840 0.070 0.000 0.818 71 L CB 2.683 44.786 42.059 0.074 0.000 1.321 71 L HN 0.448 nan 8.230 nan 0.000 0.413 72 P HA 0.091 nan 4.420 nan 0.000 0.275 72 P C 0.881 178.202 177.300 0.035 0.000 1.227 72 P CA -0.393 62.730 63.100 0.037 0.000 0.781 72 P CB 1.035 32.753 31.700 0.030 0.000 0.906 73 V N 3.244 123.175 119.914 0.030 0.000 2.370 73 V HA -0.249 3.871 4.120 0.000 0.000 0.252 73 V C 2.412 178.523 176.094 0.028 0.000 1.068 73 V CA 2.777 65.094 62.300 0.028 0.000 1.061 73 V CB -1.635 30.201 31.823 0.021 0.000 0.656 73 V HN 0.862 nan 8.190 nan 0.000 0.455 74 G N -1.590 107.225 108.800 0.025 0.000 2.598 74 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 74 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 74 G C 1.399 176.316 174.900 0.029 0.000 1.131 74 G CA 0.192 45.306 45.100 0.024 0.000 0.785 74 G HN 0.491 nan 8.290 nan 0.000 0.539 75 Q N -0.168 119.653 119.800 0.035 0.000 2.402 75 Q HA 0.222 4.562 4.340 0.000 0.000 0.206 75 Q C 1.325 177.362 176.000 0.061 0.000 0.919 75 Q CA 0.134 55.962 55.803 0.043 0.000 0.923 75 Q CB 0.503 29.266 28.738 0.042 0.000 1.048 75 Q HN 0.747 nan 8.270 nan 0.000 0.515 76 I N -2.429 118.176 120.570 0.059 0.000 2.750 76 I HA 0.583 4.753 4.170 0.000 0.000 0.308 76 I C -0.357 175.796 176.117 0.059 0.000 1.016 76 I CA -1.267 60.075 61.300 0.070 0.000 1.098 76 I CB 2.016 40.056 38.000 0.065 0.000 1.279 76 I HN -0.256 nan 8.210 nan 0.000 0.454 77 R N 2.737 123.275 120.500 0.063 0.000 2.561 77 R HA 0.400 4.740 4.340 0.000 0.000 0.297 77 R C -0.986 175.338 176.300 0.039 0.000 0.969 77 R CA -0.755 55.372 56.100 0.045 0.000 0.879 77 R CB 1.395 31.720 30.300 0.041 0.000 1.178 77 R HN 0.701 nan 8.270 nan 0.000 0.445 78 N N 1.590 120.310 118.700 0.033 0.000 2.492 78 N HA 0.098 4.839 4.740 0.000 0.000 0.260 78 N C -0.915 174.610 175.510 0.026 0.000 1.215 78 N CA 0.150 53.222 53.050 0.037 0.000 0.923 78 N CB 1.298 39.804 38.487 0.033 0.000 1.092 78 N HN 0.213 nan 8.380 nan 0.000 0.448 79 V N 3.930 123.867 119.914 0.037 0.000 2.555 79 V HA 0.367 4.487 4.120 0.000 0.000 0.302 79 V C -2.043 174.047 176.094 -0.007 0.000 1.038 79 V CA -1.739 60.559 62.300 -0.003 0.000 0.887 79 V CB 1.996 33.809 31.823 -0.016 0.000 0.991 79 V HN 0.576 nan 8.190 nan 0.000 0.434 80 P HA 0.096 nan 4.420 nan 0.000 0.265 80 P C -0.408 176.836 177.300 -0.095 0.000 1.193 80 P CA 0.046 63.131 63.100 -0.025 0.000 0.765 80 P CB 0.116 31.797 31.700 -0.031 0.000 0.823 81 H N 6.221 125.223 119.070 -0.114 0.000 3.001 81 H HA -0.009 4.547 4.556 0.001 0.000 0.334 81 H C -0.961 174.190 175.328 -0.296 0.000 1.034 81 H CA -0.655 55.242 56.048 -0.250 0.000 1.420 81 H CB 0.529 30.196 29.762 -0.160 0.000 1.405 81 H HN 0.374 nan 8.280 nan 0.000 0.593 82 P HA -0.254 nan 4.420 nan 0.000 0.217 82 P C 1.058 178.416 177.300 0.097 0.000 1.148 82 P CA 1.301 64.197 63.100 -0.340 0.000 0.834 82 P CB 0.059 31.480 31.700 -0.465 0.000 0.783 83 F N -0.243 119.825 119.950 0.197 0.000 2.146 83 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 83 F C 2.552 178.401 175.800 0.083 0.000 1.096 83 F CA 0.249 58.349 58.000 0.168 0.000 1.275 83 F CB -1.889 37.229 39.000 0.197 0.000 1.008 83 F HN -0.210 nan 8.300 nan 0.000 0.480 84 V N -0.040 120.038 119.914 0.273 0.000 2.379 84 V HA -0.177 3.943 4.120 0.000 0.000 0.245 84 V C 2.646 178.792 176.094 0.086 0.000 1.044 84 V CA 1.422 63.807 62.300 0.143 0.000 1.036 84 V CB -1.407 30.480 31.823 0.108 0.000 0.664 84 V HN 0.293 nan 8.190 nan 0.000 0.453 85 A N 0.121 122.976 122.820 0.057 0.000 1.902 85 A HA -0.115 4.205 4.320 0.000 0.000 0.217 85 A C 1.980 179.581 177.584 0.028 0.000 1.181 85 A CA 1.599 53.644 52.037 0.013 0.000 0.623 85 A CB -0.556 18.420 19.000 -0.039 0.000 0.818 85 A HN 0.526 nan 8.150 nan 0.000 0.443 86 L N -0.242 121.017 121.223 0.061 0.000 2.660 86 L HA 0.198 4.538 4.340 0.000 0.000 0.238 86 L C 1.430 178.330 176.870 0.050 0.000 1.161 86 L CA 0.248 55.120 54.840 0.054 0.000 0.937 86 L CB -0.684 41.420 42.059 0.075 0.000 1.122 86 L HN 0.544 nan 8.230 nan 0.000 0.435 87 G N 0.611 109.443 108.800 0.054 0.000 2.390 87 G HA2 -0.288 3.672 3.960 0.000 0.000 0.299 87 G HA3 -0.288 3.672 3.960 0.000 0.000 0.299 87 G C 0.691 175.610 174.900 0.032 0.000 1.002 87 G CA 0.642 45.766 45.100 0.040 0.000 0.979 87 G HN 0.458 nan 8.290 nan 0.000 0.513 88 L N -2.056 119.195 121.223 0.048 0.000 2.388 88 L HA 0.361 4.702 4.340 0.000 0.000 0.209 88 L C 1.551 178.422 176.870 0.002 0.000 1.061 88 L CA 0.640 55.479 54.840 -0.001 0.000 0.834 88 L CB -0.047 41.973 42.059 -0.065 0.000 1.029 88 L HN 0.070 nan 8.230 nan 0.000 0.473 89 K N 0.607 121.050 120.400 0.072 0.000 2.350 89 K HA 0.491 4.811 4.320 0.000 0.000 0.241 89 K C -1.041 175.603 176.600 0.072 0.000 0.994 89 K CA -0.605 55.725 56.287 0.072 0.000 0.839 89 K CB 2.223 34.806 32.500 0.138 0.000 1.244 89 K HN -0.073 nan 8.250 nan 0.000 0.443 90 Q N 1.059 120.887 119.800 0.047 0.000 2.241 90 Q HA 0.197 4.537 4.340 0.000 0.000 0.254 90 Q C -1.951 174.071 176.000 0.037 0.000 0.917 90 Q CA -1.844 53.981 55.803 0.036 0.000 0.919 90 Q CB 0.964 29.715 28.738 0.022 0.000 1.237 90 Q HN 0.181 nan 8.270 nan 0.000 0.434 91 P HA -0.298 nan 4.420 nan 0.000 0.217 91 P C 0.465 177.776 177.300 0.018 0.000 1.158 91 P CA 1.572 64.691 63.100 0.032 0.000 0.887 91 P CB 0.221 31.939 31.700 0.030 0.000 0.792 92 K N -0.262 120.147 120.400 0.016 0.000 2.113 92 K HA -0.200 4.121 4.320 0.000 0.000 0.208 92 K C 1.680 178.283 176.600 0.007 0.000 1.047 92 K CA 1.658 57.952 56.287 0.010 0.000 0.928 92 K CB -0.441 32.065 32.500 0.010 0.000 0.716 92 K HN 0.494 nan 8.250 nan 0.000 0.446 93 E N 0.615 120.820 120.200 0.009 0.000 2.368 93 E HA 0.052 4.402 4.350 0.000 0.000 0.188 93 E C -0.180 176.418 176.600 -0.003 0.000 1.061 93 E CA -0.029 56.376 56.400 0.007 0.000 0.933 93 E CB 0.206 29.914 29.700 0.012 0.000 1.091 93 E HN 0.034 nan 8.360 nan 0.000 0.458 94 I N 1.310 121.865 120.570 -0.024 0.000 2.404 94 I HA 0.238 4.408 4.170 0.000 0.000 0.293 94 I C 1.005 177.086 176.117 -0.059 0.000 0.992 94 I CA -0.327 60.916 61.300 -0.094 0.000 1.149 94 I CB 1.296 39.198 38.000 -0.163 0.000 1.315 94 I HN 0.149 nan 8.210 nan 0.000 0.446 95 K N 4.563 124.927 120.400 -0.061 0.000 2.172 95 K HA 0.147 4.467 4.320 0.000 0.000 0.203 95 K C 0.964 177.559 176.600 -0.009 0.000 1.040 95 K CA 0.224 56.498 56.287 -0.021 0.000 0.974 95 K CB -0.311 32.184 32.500 -0.009 0.000 0.857 95 K HN 0.651 nan 8.250 nan 0.000 0.464 96 Q N 0.696 120.495 119.800 -0.002 0.000 2.304 96 Q HA 0.025 4.366 4.340 0.000 0.000 0.301 96 Q C -0.658 175.401 176.000 0.098 0.000 1.063 96 Q CA 0.477 56.298 55.803 0.029 0.000 0.947 96 Q CB 0.427 29.247 28.738 0.137 0.000 1.201 96 Q HN 0.403 nan 8.270 nan 0.000 0.389 97 K N 4.199 124.587 120.400 -0.020 0.000 2.449 97 K HA 0.257 4.577 4.320 0.000 0.000 0.257 97 K C -1.497 175.059 176.600 -0.073 0.000 0.989 97 K CA -0.441 55.863 56.287 0.029 0.000 0.916 97 K CB 0.508 33.011 32.500 0.005 0.000 1.136 97 K HN 0.327 nan 8.250 nan 0.000 0.439 98 F N 3.442 123.362 119.950 -0.050 0.000 2.384 98 F HA 0.298 4.825 4.527 0.001 0.000 0.338 98 F C 0.465 176.228 175.800 -0.061 0.000 1.103 98 F CA -0.298 57.640 58.000 -0.103 0.000 1.157 98 F CB 1.496 40.370 39.000 -0.211 0.000 1.167 98 F HN 0.240 nan 8.300 nan 0.000 0.529 99 V N -0.557 119.420 119.914 0.106 0.000 3.130 99 V HA 0.870 4.991 4.120 0.000 0.000 0.310 99 V C -0.746 175.403 176.094 0.093 0.000 1.158 99 V CA -0.580 61.768 62.300 0.080 0.000 1.029 99 V CB 1.643 33.497 31.823 0.053 0.000 1.057 99 V HN 0.741 nan 8.190 nan 0.000 0.436 100 T N 0.498 115.105 114.554 0.088 0.000 2.883 100 T HA 0.845 5.195 4.350 0.000 0.000 0.296 100 T C -0.887 173.911 174.700 0.163 0.000 1.117 100 T CA 0.274 62.447 62.100 0.121 0.000 1.006 100 T CB 1.307 70.219 68.868 0.073 0.000 1.191 100 T HN 2.389 nan 8.240 nan 0.000 0.508 101 C N 1.930 121.374 119.300 0.241 0.000 3.292 101 C HA 0.704 5.164 4.460 0.000 0.000 0.338 101 C C -0.649 174.482 174.990 0.235 0.000 1.323 101 C CA -0.998 58.167 59.018 0.244 0.000 1.232 101 C CB -0.134 27.696 27.740 0.150 0.000 1.517 101 C HN 1.185 nan 8.230 nan 0.000 0.470 102 H N 0.738 119.809 119.070 0.002 0.000 2.707 102 H HA 0.328 4.884 4.556 0.000 0.000 0.359 102 H C 1.063 176.278 175.328 -0.189 0.000 1.113 102 H CA 0.997 56.879 56.048 -0.277 0.000 1.422 102 H CB 0.729 30.268 29.762 -0.372 0.000 1.443 102 H HN 0.799 nan 8.280 nan 0.000 0.591 103 Y N 2.412 122.321 120.300 -0.651 0.000 2.333 103 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 103 Y C 1.490 177.213 175.900 -0.294 0.000 1.144 103 Y CA 1.141 58.939 58.100 -0.503 0.000 1.228 103 Y CB -0.247 37.693 38.460 -0.867 0.000 0.985 103 Y HN 0.471 nan 8.280 nan 0.000 0.542 104 K N 0.657 120.638 120.400 -0.699 0.000 2.515 104 K HA 0.108 4.429 4.320 0.000 0.000 0.196 104 K C 1.955 178.480 176.600 -0.126 0.000 1.038 104 K CA 0.614 56.645 56.287 -0.428 0.000 0.967 104 K CB -0.099 32.154 32.500 -0.412 0.000 0.780 104 K HN 0.520 nan 8.250 nan 0.000 0.483 105 A N 0.906 123.701 122.820 -0.042 0.000 2.218 105 A HA 0.118 4.438 4.320 0.000 0.000 0.209 105 A C 0.783 178.407 177.584 0.067 0.000 1.168 105 A CA 0.001 52.045 52.037 0.012 0.000 0.804 105 A CB -0.028 18.992 19.000 0.034 0.000 0.834 105 A HN 0.108 nan 8.150 nan 0.000 0.482 106 I N 1.522 122.172 120.570 0.134 0.000 2.337 106 I HA 0.169 4.339 4.170 0.000 0.000 0.291 106 I C -1.208 175.030 176.117 0.202 0.000 1.046 106 I CA -1.391 60.037 61.300 0.213 0.000 1.324 106 I CB 1.523 39.752 38.000 0.383 0.000 1.409 106 I HN 0.147 nan 8.210 nan 0.000 0.494 107 P HA 0.098 nan 4.420 nan 0.000 0.236 107 P C -0.003 177.281 177.300 -0.027 0.000 1.174 107 P CA 0.418 63.544 63.100 0.043 0.000 0.840 107 P CB 0.506 32.216 31.700 0.017 0.000 0.947 108 C N -1.501 117.752 119.300 -0.079 0.000 3.318 108 C HA 0.800 5.261 4.460 0.000 0.000 0.322 108 C C -1.568 173.275 174.990 -0.245 0.000 1.398 108 C CA -1.217 57.685 59.018 -0.194 0.000 1.339 108 C CB 0.982 28.553 27.740 -0.282 0.000 1.668 108 C HN 0.025 nan 8.230 nan 0.000 0.462 109 L N 0.442 121.479 121.223 -0.308 0.000 2.408 109 L HA 0.416 4.756 4.340 0.000 0.000 0.268 109 L C -1.305 175.377 176.870 -0.312 0.000 0.986 109 L CA -0.424 54.272 54.840 -0.240 0.000 0.820 109 L CB 1.934 43.894 42.059 -0.165 0.000 1.303 109 L HN 0.778 nan 8.230 nan 0.000 0.411 110 Y N 2.724 123.007 120.300 -0.027 0.000 2.826 110 Y HA 0.204 4.754 4.550 0.000 0.000 0.371 110 Y C 0.536 176.422 175.900 -0.024 0.000 1.252 110 Y CA -0.334 57.754 58.100 -0.021 0.000 1.813 110 Y CB -0.062 38.389 38.460 -0.014 0.000 1.913 110 Y HN 0.422 nan 8.280 nan 0.000 0.447 111 K N 0.000 120.421 120.400 0.035 0.000 2.780 111 K HA 0.000 4.320 4.320 0.000 0.000 0.191 111 K CA 0.000 56.298 56.287 0.018 0.000 0.838 111 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543