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 1j7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA DATA SEQUENCE GKLVSGTVDQ SDQSFLDKDQ IEAGYVLTCV AYPTSDVVIQ THKEEDLY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.261 177.584 -0.538 0.000 1.274 1 A CA 0.000 51.790 52.037 -0.411 0.000 0.836 1 A CB 0.000 18.630 19.000 -0.616 0.000 0.831 2 T N 1.336 115.531 114.554 -0.599 0.000 2.848 2 T HA 0.692 5.043 4.350 0.001 0.000 0.285 2 T C -1.139 173.263 174.700 -0.496 0.000 0.995 2 T CA -0.019 61.833 62.100 -0.413 0.000 0.970 2 T CB 0.439 69.199 68.868 -0.180 0.000 0.976 2 T HN 0.404 nan 8.240 nan 0.000 0.441 3 F N 1.796 121.763 119.950 0.027 0.000 2.492 3 F HA 0.552 5.079 4.527 -0.000 0.000 0.327 3 F C 0.596 176.413 175.800 0.029 0.000 1.079 3 F CA -1.304 56.713 58.000 0.027 0.000 0.967 3 F CB 1.421 40.440 39.000 0.033 0.000 1.169 3 F HN 0.295 nan 8.300 nan 0.000 0.472 4 K N 1.984 122.527 120.400 0.238 0.000 2.234 4 K HA 0.606 4.927 4.320 0.001 0.000 0.282 4 K C -1.611 175.063 176.600 0.123 0.000 1.039 4 K CA -0.267 56.103 56.287 0.138 0.000 0.928 4 K CB 0.962 33.521 32.500 0.098 0.000 1.039 4 K HN 0.543 nan 8.250 nan 0.000 0.470 5 V N 3.906 123.876 119.914 0.093 0.000 2.407 5 V HA 0.204 4.325 4.120 0.001 0.000 0.291 5 V C -0.525 175.588 176.094 0.032 0.000 1.018 5 V CA -0.793 61.545 62.300 0.063 0.000 0.842 5 V CB 1.769 33.635 31.823 0.073 0.000 0.996 5 V HN 0.847 nan 8.190 nan 0.000 0.426 6 T N 6.938 121.499 114.554 0.010 0.000 2.749 6 T HA 0.591 4.941 4.350 0.001 0.000 0.287 6 T C -0.226 174.453 174.700 -0.036 0.000 0.970 6 T CA -0.188 61.903 62.100 -0.015 0.000 0.980 6 T CB 0.482 69.339 68.868 -0.017 0.000 0.924 6 T HN 0.353 nan 8.240 nan 0.000 0.456 7 L N 4.781 125.966 121.223 -0.065 0.000 2.272 7 L HA 0.580 4.921 4.340 0.001 0.000 0.289 7 L C -0.359 176.435 176.870 -0.126 0.000 1.032 7 L CA -0.749 54.048 54.840 -0.071 0.000 0.810 7 L CB 0.965 42.987 42.059 -0.062 0.000 1.205 7 L HN 0.514 nan 8.230 nan 0.000 0.422 8 I N 3.518 124.039 120.570 -0.082 0.000 2.362 8 I HA 0.268 4.438 4.170 0.001 0.000 0.289 8 I C -0.103 175.978 176.117 -0.059 0.000 0.994 8 I CA -0.261 60.978 61.300 -0.101 0.000 1.158 8 I CB 1.584 39.540 38.000 -0.073 0.000 1.315 8 I HN 0.511 nan 8.210 nan 0.000 0.451 9 N N 6.067 124.705 118.700 -0.104 0.000 2.609 9 N HA 0.174 4.915 4.740 0.001 0.000 0.234 9 N C 0.705 176.155 175.510 -0.099 0.000 1.001 9 N CA -0.095 52.904 53.050 -0.086 0.000 0.926 9 N CB 0.997 39.395 38.487 -0.147 0.000 1.130 9 N HN 0.588 nan 8.380 nan 0.000 0.510 10 E N 2.036 122.198 120.200 -0.064 0.000 2.058 10 E HA -0.189 4.162 4.350 0.001 0.000 0.194 10 E C 1.408 177.971 176.600 -0.062 0.000 0.997 10 E CA 1.575 57.942 56.400 -0.055 0.000 0.801 10 E CB 0.070 29.750 29.700 -0.033 0.000 0.746 10 E HN 0.706 nan 8.360 nan 0.000 0.450 11 A N 1.205 123.981 122.820 -0.073 0.000 2.019 11 A HA -0.204 4.116 4.320 0.001 0.000 0.219 11 A C 1.803 179.342 177.584 -0.076 0.000 1.164 11 A CA 1.304 53.299 52.037 -0.070 0.000 0.644 11 A CB -0.228 18.725 19.000 -0.077 0.000 0.805 11 A HN 0.168 nan 8.150 nan 0.000 0.449 12 E N -1.811 118.329 120.200 -0.100 0.000 2.400 12 E HA 0.229 4.579 4.350 0.001 0.000 0.195 12 E C 1.008 177.568 176.600 -0.067 0.000 1.012 12 E CA 0.255 56.605 56.400 -0.084 0.000 0.875 12 E CB 0.021 29.661 29.700 -0.100 0.000 0.859 12 E HN 0.701 nan 8.360 nan 0.000 0.498 13 G N 2.840 111.595 108.800 -0.075 0.000 2.221 13 G HA2 -0.278 3.683 3.960 0.001 0.000 0.265 13 G HA3 -0.278 3.683 3.960 0.001 0.000 0.265 13 G C 0.294 175.141 174.900 -0.087 0.000 1.041 13 G CA 0.763 45.822 45.100 -0.067 0.000 0.807 13 G HN 0.323 nan 8.290 nan 0.000 0.502 14 T N -2.830 111.642 114.554 -0.137 0.000 2.940 14 T HA 0.758 5.109 4.350 0.001 0.000 0.288 14 T C -0.460 174.035 174.700 -0.340 0.000 1.033 14 T CA -0.459 61.506 62.100 -0.225 0.000 1.033 14 T CB 2.929 71.634 68.868 -0.272 0.000 1.079 14 T HN 0.584 nan 8.240 nan 0.000 0.496 15 K N 1.694 121.847 120.400 -0.412 0.000 2.541 15 K HA 0.355 4.675 4.320 0.001 0.000 0.250 15 K C -1.771 174.602 176.600 -0.379 0.000 0.950 15 K CA -0.642 55.432 56.287 -0.354 0.000 0.805 15 K CB 1.229 33.637 32.500 -0.153 0.000 1.166 15 K HN 1.001 nan 8.250 nan 0.000 0.430 16 H N 1.339 120.304 119.070 -0.175 0.000 2.679 16 H HA 0.210 4.766 4.556 0.001 0.000 0.360 16 H C -1.117 174.080 175.328 -0.219 0.000 1.105 16 H CA -0.941 54.933 56.048 -0.289 0.000 1.196 16 H CB 2.422 31.693 29.762 -0.819 0.000 1.636 16 H HN 0.592 nan 8.280 nan 0.000 0.531 17 E N 4.760 124.975 120.200 0.025 0.000 2.183 17 E HA 0.472 4.822 4.350 0.001 0.000 0.271 17 E C -0.984 175.655 176.600 0.064 0.000 0.919 17 E CA -0.765 55.653 56.400 0.030 0.000 0.781 17 E CB 1.288 31.015 29.700 0.045 0.000 1.140 17 E HN 0.626 nan 8.360 nan 0.000 0.402 18 I N -0.252 120.358 120.570 0.067 0.000 3.042 18 I HA 0.574 4.744 4.170 0.001 0.000 0.310 18 I C -0.891 175.281 176.117 0.092 0.000 1.117 18 I CA -1.057 60.307 61.300 0.106 0.000 1.003 18 I CB 2.330 40.409 38.000 0.131 0.000 1.228 18 I HN 0.296 nan 8.210 nan 0.000 0.443 19 E N 2.987 123.241 120.200 0.089 0.000 2.158 19 E HA 0.551 4.902 4.350 0.001 0.000 0.271 19 E C -1.263 175.386 176.600 0.081 0.000 0.911 19 E CA -0.641 55.804 56.400 0.076 0.000 0.767 19 E CB 2.755 32.483 29.700 0.047 0.000 1.120 19 E HN 0.491 nan 8.360 nan 0.000 0.405 20 V N 4.453 124.429 119.914 0.104 0.000 2.487 20 V HA 0.328 4.449 4.120 0.001 0.000 0.298 20 V C -2.315 173.844 176.094 0.108 0.000 1.028 20 V CA -2.247 60.125 62.300 0.121 0.000 0.860 20 V CB 1.833 33.755 31.823 0.165 0.000 0.991 20 V HN 0.445 nan 8.190 nan 0.000 0.427 21 P HA 0.119 nan 4.420 nan 0.000 0.269 21 P C 0.290 177.656 177.300 0.111 0.000 1.209 21 P CA -0.109 63.007 63.100 0.027 0.000 0.776 21 P CB 0.589 32.296 31.700 0.012 0.000 0.876 22 D N 0.997 121.437 120.400 0.066 0.000 2.311 22 D HA -0.196 4.444 4.640 0.001 0.000 0.212 22 D C 0.387 176.711 176.300 0.041 0.000 0.972 22 D CA 1.282 55.390 54.000 0.179 0.000 0.887 22 D CB -0.703 40.165 40.800 0.113 0.000 0.915 22 D HN 0.377 nan 8.370 nan 0.000 0.497 23 D N -0.947 119.447 120.400 -0.010 0.000 2.538 23 D HA 0.124 4.765 4.640 0.001 0.000 0.231 23 D C -0.243 176.109 176.300 0.087 0.000 1.229 23 D CA -0.515 53.396 54.000 -0.148 0.000 0.828 23 D CB -0.386 40.313 40.800 -0.168 0.000 1.035 23 D HN 0.399 nan 8.370 nan 0.000 0.495 24 E N 0.148 120.491 120.200 0.239 0.000 2.266 24 E HA 0.269 4.620 4.350 0.001 0.000 0.268 24 E C -0.957 175.726 176.600 0.138 0.000 0.879 24 E CA -0.814 55.667 56.400 0.134 0.000 0.762 24 E CB 1.290 31.033 29.700 0.071 0.000 1.199 24 E HN -0.133 nan 8.360 nan 0.000 0.422 25 Y N 2.924 123.208 120.300 -0.026 0.000 2.480 25 Y HA 0.043 4.593 4.550 -0.000 0.000 0.338 25 Y C 1.506 177.368 175.900 -0.063 0.000 1.220 25 Y CA 0.070 58.049 58.100 -0.201 0.000 1.430 25 Y CB 0.322 38.627 38.460 -0.259 0.000 1.311 25 Y HN 0.609 nan 8.280 nan 0.000 0.575 26 I N 1.364 122.015 120.570 0.135 0.000 2.264 26 I HA -0.315 3.855 4.170 0.001 0.000 0.248 26 I C 2.175 178.332 176.117 0.065 0.000 1.111 26 I CA 1.190 62.544 61.300 0.091 0.000 1.382 26 I CB -0.207 37.828 38.000 0.058 0.000 1.060 26 I HN 0.622 nan 8.210 nan 0.000 0.418 27 L N 0.525 121.765 121.223 0.028 0.000 2.046 27 L HA -0.235 4.106 4.340 0.001 0.000 0.208 27 L C 1.996 178.868 176.870 0.003 0.000 1.077 27 L CA 1.984 56.820 54.840 -0.006 0.000 0.747 27 L CB -0.764 41.243 42.059 -0.086 0.000 0.896 27 L HN 0.194 nan 8.230 nan 0.000 0.432 28 D N -0.122 120.295 120.400 0.028 0.000 2.117 28 D HA -0.159 4.481 4.640 0.001 0.000 0.197 28 D C 2.137 178.458 176.300 0.035 0.000 0.987 28 D CA 1.537 55.548 54.000 0.018 0.000 0.829 28 D CB -0.025 40.803 40.800 0.047 0.000 0.961 28 D HN 0.521 nan 8.370 nan 0.000 0.460 29 A N 1.148 124.006 122.820 0.062 0.000 1.930 29 A HA -0.023 4.297 4.320 0.001 0.000 0.217 29 A C 2.333 179.973 177.584 0.093 0.000 1.175 29 A CA 2.001 54.081 52.037 0.072 0.000 0.627 29 A CB -0.559 18.493 19.000 0.088 0.000 0.815 29 A HN 0.233 nan 8.150 nan 0.000 0.443 30 A N 0.025 122.910 122.820 0.109 0.000 1.877 30 A HA -0.188 4.133 4.320 0.001 0.000 0.216 30 A C 1.899 179.576 177.584 0.155 0.000 1.186 30 A CA 1.733 53.876 52.037 0.177 0.000 0.620 30 A CB -0.571 18.527 19.000 0.163 0.000 0.822 30 A HN 0.629 nan 8.150 nan 0.000 0.443 31 E N -0.247 120.002 120.200 0.081 0.000 2.077 31 E HA -0.213 4.137 4.350 0.001 0.000 0.193 31 E C 1.988 178.592 176.600 0.008 0.000 0.989 31 E CA 1.442 57.867 56.400 0.042 0.000 0.800 31 E CB -0.215 29.490 29.700 0.008 0.000 0.746 31 E HN 0.743 nan 8.360 nan 0.000 0.452 32 E N 0.743 120.951 120.200 0.014 0.000 2.118 32 E HA -0.210 4.141 4.350 0.001 0.000 0.195 32 E C 1.658 178.248 176.600 -0.016 0.000 0.992 32 E CA 0.971 57.371 56.400 -0.001 0.000 0.804 32 E CB -0.009 29.697 29.700 0.010 0.000 0.741 32 E HN 0.290 nan 8.360 nan 0.000 0.458 33 Q N -0.840 118.964 119.800 0.007 0.000 2.322 33 Q HA 0.109 4.449 4.340 0.001 0.000 0.203 33 Q C 0.702 176.566 176.000 -0.227 0.000 0.923 33 Q CA 0.389 56.180 55.803 -0.020 0.000 0.949 33 Q CB 0.905 29.703 28.738 0.100 0.000 1.039 33 Q HN 0.395 nan 8.270 nan 0.000 0.496 34 G N 0.025 108.668 108.800 -0.261 0.000 2.159 34 G HA2 -0.250 3.711 3.960 0.001 0.000 0.227 34 G HA3 -0.250 3.711 3.960 0.001 0.000 0.227 34 G C -0.612 173.886 174.900 -0.669 0.000 0.986 34 G CA -0.543 44.275 45.100 -0.471 0.000 0.651 34 G HN 0.301 nan 8.290 nan 0.000 0.523 35 Y N 1.650 121.935 120.300 -0.025 0.000 2.345 35 Y HA 0.522 5.073 4.550 0.002 0.000 0.331 35 Y C -0.184 175.742 175.900 0.044 0.000 0.959 35 Y CA -1.542 56.552 58.100 -0.009 0.000 1.204 35 Y CB 1.244 39.705 38.460 0.002 0.000 1.135 35 Y HN -0.012 nan 8.280 nan 0.000 0.477 36 D N 4.159 124.660 120.400 0.168 0.000 2.308 36 D HA 0.403 5.043 4.640 0.001 0.000 0.251 36 D C -0.356 176.061 176.300 0.195 0.000 1.127 36 D CA 0.189 54.289 54.000 0.166 0.000 0.876 36 D CB 1.298 42.177 40.800 0.132 0.000 1.176 36 D HN 0.454 nan 8.370 nan 0.000 0.446 37 L N 3.055 124.386 121.223 0.180 0.000 2.341 37 L HA 0.428 4.768 4.340 0.001 0.000 0.267 37 L C -2.171 174.768 176.870 0.115 0.000 1.009 37 L CA -2.020 52.879 54.840 0.098 0.000 0.819 37 L CB 2.209 44.302 42.059 0.058 0.000 1.323 37 L HN 0.146 nan 8.230 nan 0.000 0.425 38 P HA 0.213 nan 4.420 nan 0.000 0.268 38 P C -1.181 176.168 177.300 0.082 0.000 1.205 38 P CA 0.247 63.310 63.100 -0.062 0.000 0.771 38 P CB 0.423 32.015 31.700 -0.179 0.000 0.858 39 F N -1.299 118.599 119.950 -0.087 0.000 2.770 39 F HA 0.601 5.129 4.527 0.001 0.000 0.313 39 F C -0.040 175.713 175.800 -0.078 0.000 1.154 39 F CA -0.731 57.215 58.000 -0.090 0.000 0.923 39 F CB 0.589 39.542 39.000 -0.078 0.000 1.301 39 F HN 0.272 nan 8.300 nan 0.000 0.449 40 S N -0.124 115.625 115.700 0.081 0.000 4.567 40 S HA 0.045 4.515 4.470 0.001 0.000 0.167 40 S C 1.709 176.379 174.600 0.117 0.000 1.007 40 S CA 0.726 58.912 58.200 -0.023 0.000 1.212 40 S CB -0.553 62.594 63.200 -0.088 0.000 1.741 40 S HN 1.365 nan 8.310 nan 0.000 0.689 41 C N 2.928 122.260 119.300 0.054 0.000 2.435 41 C HA 0.430 4.891 4.460 0.001 0.000 0.279 41 C C 1.575 176.594 174.990 0.048 0.000 1.321 41 C CA 1.010 60.050 59.018 0.036 0.000 1.752 41 C CB -1.709 26.021 27.740 -0.016 0.000 1.959 41 C HN 0.790 nan 8.230 nan 0.000 0.500 42 R N -0.304 120.223 120.500 0.045 0.000 3.863 42 R HA -0.216 4.125 4.340 0.001 0.000 0.313 42 R C 0.640 176.890 176.300 -0.084 0.000 1.202 42 R CA 0.696 56.766 56.100 -0.049 0.000 0.852 42 R CB -1.939 28.311 30.300 -0.082 0.000 1.292 42 R HN 0.863 nan 8.270 nan 0.000 0.519 43 A N -0.780 122.001 122.820 -0.065 0.000 2.609 43 A HA 0.519 4.839 4.320 0.001 0.000 0.286 43 A C 1.251 178.794 177.584 -0.068 0.000 1.138 43 A CA 0.762 52.763 52.037 -0.061 0.000 0.960 43 A CB 0.857 19.848 19.000 -0.016 0.000 1.208 43 A HN 0.742 nan 8.150 nan 0.000 0.541 44 G N -1.429 107.314 108.800 -0.096 0.000 2.148 44 G HA2 0.003 3.964 3.960 0.001 0.000 0.254 44 G HA3 0.003 3.964 3.960 0.001 0.000 0.254 44 G C 0.752 175.667 174.900 0.025 0.000 0.981 44 G CA 0.474 45.538 45.100 -0.060 0.000 0.670 44 G HN 1.736 nan 8.290 nan 0.000 0.528 45 A N -0.934 121.891 122.820 0.009 0.000 2.594 45 A HA 0.688 5.008 4.320 0.001 0.000 0.287 45 A C 1.057 178.622 177.584 -0.032 0.000 1.227 45 A CA 1.244 53.330 52.037 0.082 0.000 0.952 45 A CB -0.459 18.580 19.000 0.065 0.000 1.161 45 A HN 2.046 nan 8.150 nan 0.000 0.524 46 C N -2.718 116.377 119.300 -0.341 0.000 3.292 46 C HA 0.812 5.273 4.460 0.001 0.000 0.369 46 C C 1.066 175.397 174.990 -1.098 0.000 1.664 46 C CA 0.360 58.946 59.018 -0.721 0.000 1.204 46 C CB 1.136 28.680 27.740 -0.326 0.000 1.978 46 C HN 0.624 nan 8.230 nan 0.000 0.435 47 S N -1.225 113.934 115.700 -0.902 0.000 2.603 47 S HA 0.133 4.604 4.470 0.001 0.000 0.232 47 S C 0.887 175.318 174.600 -0.280 0.000 1.016 47 S CA 0.731 58.567 58.200 -0.607 0.000 0.976 47 S CB -0.454 62.454 63.200 -0.488 0.000 0.921 47 S HN 0.897 nan 8.310 nan 0.000 0.516 48 T N 2.394 116.804 114.554 -0.240 0.000 2.737 48 T HA -0.144 4.206 4.350 0.001 0.000 0.269 48 T C 1.839 176.476 174.700 -0.106 0.000 1.040 48 T CA 1.775 63.788 62.100 -0.145 0.000 1.142 48 T CB -0.860 67.933 68.868 -0.126 0.000 0.861 48 T HN 0.893 nan 8.240 nan 0.000 0.456 49 C N 1.702 120.948 119.300 -0.090 0.000 2.559 49 C HA 0.798 5.258 4.460 0.001 0.000 0.300 49 C C 1.227 176.182 174.990 -0.058 0.000 1.288 49 C CA -1.815 57.166 59.018 -0.061 0.000 1.699 49 C CB -1.951 25.768 27.740 -0.036 0.000 1.819 49 C HN 0.456 nan 8.230 nan 0.000 0.600 50 A N 1.015 123.805 122.820 -0.051 0.000 2.531 50 A HA 0.542 4.862 4.320 0.001 0.000 0.236 50 A C 0.720 178.335 177.584 0.052 0.000 1.062 50 A CA 1.008 53.055 52.037 0.017 0.000 0.760 50 A CB -0.298 18.716 19.000 0.023 0.000 0.995 50 A HN 1.109 nan 8.150 nan 0.000 0.501 51 G N 0.515 109.371 108.800 0.094 0.000 2.730 51 G HA2 0.598 4.558 3.960 0.001 0.000 0.289 51 G HA3 0.598 4.558 3.960 0.001 0.000 0.289 51 G C -1.052 173.894 174.900 0.076 0.000 1.341 51 G CA -0.650 44.494 45.100 0.073 0.000 0.932 51 G HN 0.771 nan 8.290 nan 0.000 0.481 52 K N 0.848 121.230 120.400 -0.030 0.000 2.507 52 K HA 0.385 4.706 4.320 0.001 0.000 0.252 52 K C -0.545 175.964 176.600 -0.152 0.000 0.943 52 K CA -0.716 55.446 56.287 -0.209 0.000 0.808 52 K CB 1.573 33.867 32.500 -0.343 0.000 1.142 52 K HN 0.278 nan 8.250 nan 0.000 0.426 53 L N 4.875 126.000 121.223 -0.163 0.000 2.455 53 L HA 0.040 4.380 4.340 0.001 0.000 0.272 53 L C 1.083 177.887 176.870 -0.111 0.000 1.174 53 L CA 0.279 55.053 54.840 -0.110 0.000 0.869 53 L CB 1.350 43.353 42.059 -0.093 0.000 1.130 53 L HN 0.646 nan 8.230 nan 0.000 0.474 54 V N 1.934 121.801 119.914 -0.079 0.000 2.627 54 V HA 0.056 4.177 4.120 0.001 0.000 0.239 54 V C 0.694 176.755 176.094 -0.055 0.000 1.077 54 V CA 0.908 63.168 62.300 -0.066 0.000 1.103 54 V CB 0.901 32.691 31.823 -0.054 0.000 0.802 54 V HN 0.926 nan 8.190 nan 0.000 0.482 55 S N -1.491 114.179 115.700 -0.050 0.000 2.550 55 S HA 0.756 5.226 4.470 0.001 0.000 0.270 55 S C -0.309 174.261 174.600 -0.049 0.000 1.145 55 S CA -0.108 58.065 58.200 -0.044 0.000 0.852 55 S CB 1.898 65.078 63.200 -0.034 0.000 1.119 55 S HN 1.575 nan 8.310 nan 0.000 0.465 56 G N 0.696 109.464 108.800 -0.054 0.000 2.655 56 G HA2 0.362 4.322 3.960 0.001 0.000 0.680 56 G HA3 0.362 4.322 3.960 0.001 0.000 0.680 56 G C -0.406 174.446 174.900 -0.080 0.000 1.302 56 G CA -0.119 44.936 45.100 -0.075 0.000 0.872 56 G HN 2.174 nan 8.290 nan 0.000 0.540 57 T N -2.843 111.646 114.554 -0.109 0.000 2.916 57 T HA 0.976 5.327 4.350 0.001 0.000 0.292 57 T C 0.142 174.788 174.700 -0.090 0.000 1.064 57 T CA 0.044 62.092 62.100 -0.087 0.000 1.011 57 T CB 1.845 70.661 68.868 -0.085 0.000 1.152 57 T HN 2.350 nan 8.240 nan 0.000 0.510 58 V N -1.809 118.082 119.914 -0.039 0.000 3.159 58 V HA 0.845 4.966 4.120 0.001 0.000 0.308 58 V C -1.826 174.294 176.094 0.043 0.000 1.190 58 V CA -1.050 61.252 62.300 0.004 0.000 1.037 58 V CB 2.030 33.865 31.823 0.020 0.000 1.060 58 V HN 1.046 nan 8.190 nan 0.000 0.437 59 D N 1.853 122.321 120.400 0.114 0.000 2.440 59 D HA 0.428 5.068 4.640 0.001 0.000 0.239 59 D C 0.082 176.490 176.300 0.179 0.000 1.084 59 D CA -0.149 53.943 54.000 0.152 0.000 0.843 59 D CB 1.871 42.786 40.800 0.191 0.000 1.097 59 D HN 0.865 nan 8.370 nan 0.000 0.531 60 Q N 1.845 121.711 119.800 0.110 0.000 2.115 60 Q HA 0.148 4.488 4.340 0.001 0.000 0.249 60 Q C 0.722 176.767 176.000 0.074 0.000 0.830 60 Q CA -0.369 55.477 55.803 0.070 0.000 1.104 60 Q CB 0.263 29.015 28.738 0.023 0.000 1.207 60 Q HN 0.274 nan 8.270 nan 0.000 0.464 61 S N 0.206 115.972 115.700 0.110 0.000 2.444 61 S HA -0.236 4.235 4.470 0.001 0.000 0.244 61 S C 0.984 175.636 174.600 0.087 0.000 1.025 61 S CA 1.634 59.890 58.200 0.095 0.000 0.995 61 S CB -0.300 62.964 63.200 0.107 0.000 0.781 61 S HN 0.414 nan 8.310 nan 0.000 0.496 62 D N 1.555 122.013 120.400 0.096 0.000 2.349 62 D HA 0.077 4.717 4.640 0.001 0.000 0.224 62 D C 0.914 177.229 176.300 0.025 0.000 1.029 62 D CA 0.363 54.406 54.000 0.071 0.000 0.879 62 D CB -0.163 40.691 40.800 0.089 0.000 0.906 62 D HN 0.877 nan 8.370 nan 0.000 0.528 63 Q N 0.240 120.051 119.800 0.019 0.000 2.368 63 Q HA 0.294 4.634 4.340 0.001 0.000 0.237 63 Q C 0.762 176.791 176.000 0.049 0.000 0.987 63 Q CA -0.098 55.717 55.803 0.021 0.000 0.896 63 Q CB 1.193 29.948 28.738 0.029 0.000 1.241 63 Q HN -0.103 nan 8.270 nan 0.000 0.485 64 S N 0.202 115.949 115.700 0.078 0.000 2.744 64 S HA 0.117 4.588 4.470 0.001 0.000 0.265 64 S C 0.682 175.341 174.600 0.099 0.000 1.065 64 S CA -0.325 57.919 58.200 0.073 0.000 1.191 64 S CB -0.355 62.882 63.200 0.061 0.000 1.150 64 S HN 0.613 nan 8.310 nan 0.000 0.646 65 F N 3.017 122.960 119.950 -0.011 0.000 2.262 65 F HA 0.489 5.018 4.527 0.004 0.000 0.292 65 F C 0.461 176.256 175.800 -0.009 0.000 1.081 65 F CA 0.098 58.091 58.000 -0.012 0.000 1.355 65 F CB -0.027 38.962 39.000 -0.019 0.000 1.069 65 F HN 0.056 nan 8.300 nan 0.000 0.506 66 L N 2.126 123.407 121.223 0.096 0.000 2.456 66 L HA 0.126 4.466 4.340 0.001 0.000 0.272 66 L C -0.117 176.716 176.870 -0.061 0.000 1.189 66 L CA -0.638 54.209 54.840 0.010 0.000 0.846 66 L CB 0.037 42.167 42.059 0.118 0.000 1.111 66 L HN 0.243 nan 8.230 nan 0.000 0.475 67 D N 1.414 121.764 120.400 -0.084 0.000 2.423 67 D HA 0.093 4.733 4.640 0.001 0.000 0.255 67 D C 0.669 176.965 176.300 -0.006 0.000 1.174 67 D CA -0.680 53.284 54.000 -0.060 0.000 1.008 67 D CB 0.812 41.565 40.800 -0.077 0.000 1.101 67 D HN 0.143 nan 8.370 nan 0.000 0.516 68 K N -0.437 119.962 120.400 -0.002 0.000 2.103 68 K HA -0.111 4.209 4.320 0.001 0.000 0.207 68 K C 1.118 177.736 176.600 0.030 0.000 1.048 68 K CA 1.330 57.626 56.287 0.015 0.000 0.930 68 K CB -0.431 32.075 32.500 0.009 0.000 0.716 68 K HN 0.410 nan 8.250 nan 0.000 0.444 69 D N -0.036 120.381 120.400 0.029 0.000 2.117 69 D HA -0.122 4.518 4.640 0.001 0.000 0.198 69 D C 1.872 178.224 176.300 0.087 0.000 0.982 69 D CA 0.929 54.958 54.000 0.048 0.000 0.828 69 D CB 0.013 40.836 40.800 0.039 0.000 0.967 69 D HN 0.343 nan 8.370 nan 0.000 0.464 70 Q N 0.097 119.954 119.800 0.094 0.000 2.124 70 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 70 Q C 2.396 178.533 176.000 0.230 0.000 0.977 70 Q CA 0.696 56.605 55.803 0.177 0.000 0.850 70 Q CB 0.036 28.828 28.738 0.090 0.000 0.901 70 Q HN 0.309 nan 8.270 nan 0.000 0.429 71 I N 0.633 121.282 120.570 0.132 0.000 2.252 71 I HA -0.249 3.921 4.170 0.001 0.000 0.245 71 I C 2.511 178.670 176.117 0.070 0.000 1.102 71 I CA 0.997 62.358 61.300 0.102 0.000 1.385 71 I CB -0.167 37.872 38.000 0.066 0.000 1.064 71 I HN 0.245 nan 8.210 nan 0.000 0.414 72 E N 1.099 121.337 120.200 0.063 0.000 2.118 72 E HA -0.241 4.110 4.350 0.001 0.000 0.195 72 E C 2.135 178.756 176.600 0.033 0.000 0.992 72 E CA 1.423 57.847 56.400 0.040 0.000 0.804 72 E CB 0.006 29.729 29.700 0.038 0.000 0.741 72 E HN 0.495 nan 8.360 nan 0.000 0.458 73 A N -0.257 122.607 122.820 0.074 0.000 2.209 73 A HA 0.082 4.402 4.320 0.001 0.000 0.212 73 A C 1.639 179.153 177.584 -0.117 0.000 1.158 73 A CA 1.364 53.426 52.037 0.043 0.000 0.742 73 A CB -0.303 18.813 19.000 0.194 0.000 0.790 73 A HN 0.424 nan 8.150 nan 0.000 0.472 74 G N -2.994 105.749 108.800 -0.095 0.000 2.163 74 G HA2 -0.230 3.731 3.960 0.001 0.000 0.213 74 G HA3 -0.230 3.731 3.960 0.001 0.000 0.213 74 G C -0.078 174.665 174.900 -0.261 0.000 0.991 74 G CA -0.025 44.962 45.100 -0.189 0.000 0.653 74 G HN 0.376 nan 8.290 nan 0.000 0.518 75 Y N -0.195 120.112 120.300 0.011 0.000 2.346 75 Y HA 0.518 5.068 4.550 -0.000 0.000 0.330 75 Y C 0.786 176.694 175.900 0.014 0.000 1.178 75 Y CA -0.279 57.831 58.100 0.015 0.000 1.331 75 Y CB 1.536 40.014 38.460 0.031 0.000 1.253 75 Y HN 0.075 nan 8.280 nan 0.000 0.529 76 V N 4.636 124.645 119.914 0.159 0.000 2.760 76 V HA 0.304 4.425 4.120 0.001 0.000 0.309 76 V C -0.676 175.453 176.094 0.059 0.000 1.077 76 V CA -1.151 61.197 62.300 0.079 0.000 0.910 76 V CB 2.134 33.971 31.823 0.025 0.000 1.008 76 V HN 0.528 nan 8.190 nan 0.000 0.424 77 L N 4.178 125.413 121.223 0.020 0.000 2.259 77 L HA 0.274 4.614 4.340 0.001 0.000 0.288 77 L C 1.746 178.564 176.870 -0.087 0.000 1.051 77 L CA -0.210 54.611 54.840 -0.030 0.000 0.824 77 L CB 1.419 43.456 42.059 -0.038 0.000 1.206 77 L HN 0.957 nan 8.230 nan 0.000 0.429 78 T N -2.797 111.712 114.554 -0.076 0.000 2.881 78 T HA -0.202 4.148 4.350 0.001 0.000 0.270 78 T C 1.790 176.392 174.700 -0.163 0.000 1.068 78 T CA 1.170 63.218 62.100 -0.087 0.000 1.131 78 T CB -0.492 68.348 68.868 -0.046 0.000 0.871 78 T HN 0.843 nan 8.240 nan 0.000 0.479 79 C N 1.667 120.840 119.300 -0.211 0.000 2.437 79 C HA 0.318 4.778 4.460 0.001 0.000 0.283 79 C C 1.857 176.403 174.990 -0.739 0.000 1.424 79 C CA 0.002 58.820 59.018 -0.335 0.000 1.782 79 C CB -1.609 25.983 27.740 -0.247 0.000 1.833 79 C HN 0.585 nan 8.230 nan 0.000 0.532 80 V N -2.194 117.271 119.914 -0.749 0.000 3.017 80 V HA 0.699 4.820 4.120 0.001 0.000 0.354 80 V C 0.389 176.097 176.094 -0.643 0.000 1.389 80 V CA 0.221 61.778 62.300 -1.238 0.000 1.163 80 V CB -1.085 30.352 31.823 -0.643 0.000 1.178 80 V HN 0.590 nan 8.190 nan 0.000 0.547 81 A N 0.240 122.843 122.820 -0.361 0.000 2.304 81 A HA 0.874 5.194 4.320 0.001 0.000 0.323 81 A C -1.147 176.442 177.584 0.008 0.000 1.195 81 A CA -0.483 51.495 52.037 -0.098 0.000 0.826 81 A CB 0.784 19.758 19.000 -0.044 0.000 1.184 81 A HN 0.403 nan 8.150 nan 0.000 0.496 82 Y N 2.833 123.261 120.300 0.215 0.000 2.361 82 Y HA 0.480 5.031 4.550 0.002 0.000 0.332 82 Y C -1.985 173.965 175.900 0.082 0.000 1.101 82 Y CA -2.425 55.772 58.100 0.162 0.000 1.137 82 Y CB 1.274 39.807 38.460 0.122 0.000 1.207 82 Y HN 0.482 nan 8.280 nan 0.000 0.463 83 P HA 0.158 nan 4.420 nan 0.000 0.282 83 P C 0.140 177.375 177.300 -0.109 0.000 1.249 83 P CA -0.426 62.701 63.100 0.046 0.000 0.806 83 P CB 1.358 33.107 31.700 0.082 0.000 0.984 84 T N -2.694 111.642 114.554 -0.362 0.000 3.091 84 T HA 0.363 4.713 4.350 0.001 0.000 0.277 84 T C 0.344 174.500 174.700 -0.907 0.000 0.996 84 T CA -0.166 61.662 62.100 -0.455 0.000 0.897 84 T CB -0.473 68.304 68.868 -0.152 0.000 1.109 84 T HN 0.641 nan 8.240 nan 0.000 0.534 85 S N -0.172 114.760 115.700 -1.279 0.000 2.643 85 S HA 0.431 4.901 4.470 0.001 0.000 0.266 85 S C -2.188 172.030 174.600 -0.636 0.000 1.130 85 S CA -0.924 56.683 58.200 -0.988 0.000 0.817 85 S CB 0.720 63.701 63.200 -0.365 0.000 1.107 85 S HN -0.003 nan 8.310 nan 0.000 0.471 86 D N 0.487 120.799 120.400 -0.146 0.000 2.423 86 D HA 0.509 5.150 4.640 0.001 0.000 0.238 86 D C -0.344 175.928 176.300 -0.047 0.000 1.142 86 D CA 0.389 54.407 54.000 0.029 0.000 0.884 86 D CB 1.018 41.867 40.800 0.082 0.000 1.199 86 D HN 0.517 nan 8.370 nan 0.000 0.438 87 V N 1.738 121.645 119.914 -0.011 0.000 2.925 87 V HA 0.355 4.475 4.120 0.001 0.000 0.311 87 V C -0.286 175.800 176.094 -0.013 0.000 1.104 87 V CA -0.863 61.420 62.300 -0.028 0.000 0.954 87 V CB 2.497 34.301 31.823 -0.031 0.000 1.022 87 V HN 0.232 nan 8.190 nan 0.000 0.427 88 V N 5.305 125.203 119.914 -0.026 0.000 2.378 88 V HA 0.601 4.721 4.120 0.001 0.000 0.288 88 V C -0.462 175.610 176.094 -0.036 0.000 1.016 88 V CA -0.399 61.885 62.300 -0.027 0.000 0.840 88 V CB 1.562 33.367 31.823 -0.029 0.000 0.994 88 V HN 0.717 nan 8.190 nan 0.000 0.431 89 I N 3.823 124.374 120.570 -0.032 0.000 2.619 89 I HA 0.489 4.660 4.170 0.001 0.000 0.292 89 I C -0.531 175.570 176.117 -0.026 0.000 1.100 89 I CA -0.423 60.857 61.300 -0.033 0.000 1.043 89 I CB 2.382 40.369 38.000 -0.022 0.000 1.239 89 I HN 0.625 nan 8.210 nan 0.000 0.420 90 Q N 5.333 125.117 119.800 -0.026 0.000 2.274 90 Q HA 0.361 4.701 4.340 0.001 0.000 0.256 90 Q C -0.246 175.775 176.000 0.036 0.000 0.927 90 Q CA -0.642 55.159 55.803 -0.002 0.000 0.939 90 Q CB 1.619 30.350 28.738 -0.012 0.000 1.201 90 Q HN 0.704 nan 8.270 nan 0.000 0.426 91 T N -1.878 112.728 114.554 0.086 0.000 2.884 91 T HA 0.265 4.616 4.350 0.001 0.000 0.277 91 T C -0.074 174.760 174.700 0.223 0.000 0.976 91 T CA -0.601 61.572 62.100 0.122 0.000 0.956 91 T CB 0.440 69.409 68.868 0.168 0.000 1.113 91 T HN 0.843 nan 8.240 nan 0.000 0.554 92 H N -1.002 118.083 119.070 0.025 0.000 2.770 92 H HA -0.069 4.485 4.556 -0.003 0.000 0.309 92 H C 0.110 175.452 175.328 0.022 0.000 1.206 92 H CA 0.564 56.623 56.048 0.019 0.000 1.147 92 H CB -1.397 28.372 29.762 0.012 0.000 1.422 92 H HN 0.372 nan 8.280 nan 0.000 0.420 93 K N 0.322 120.790 120.400 0.113 0.000 2.397 93 K HA 0.072 4.393 4.320 0.001 0.000 0.202 93 K C 1.700 178.334 176.600 0.057 0.000 1.022 93 K CA 0.439 56.800 56.287 0.124 0.000 1.141 93 K CB 0.476 33.111 32.500 0.227 0.000 0.857 93 K HN 0.667 nan 8.250 nan 0.000 0.514 94 E N 1.901 122.107 120.200 0.010 0.000 2.070 94 E HA -0.244 4.106 4.350 0.001 0.000 0.197 94 E C 0.956 177.519 176.600 -0.062 0.000 1.004 94 E CA 1.638 58.011 56.400 -0.044 0.000 0.805 94 E CB 0.184 29.853 29.700 -0.052 0.000 0.744 94 E HN 0.343 nan 8.360 nan 0.000 0.451 95 E N 0.104 120.280 120.200 -0.039 0.000 2.171 95 E HA -0.208 4.143 4.350 0.001 0.000 0.197 95 E C 1.607 178.134 176.600 -0.121 0.000 0.997 95 E CA 1.267 57.633 56.400 -0.057 0.000 0.810 95 E CB -0.043 29.638 29.700 -0.031 0.000 0.738 95 E HN 0.348 nan 8.360 nan 0.000 0.467 96 D N 0.140 120.461 120.400 -0.133 0.000 2.309 96 D HA -0.053 4.588 4.640 0.001 0.000 0.212 96 D C 0.210 176.263 176.300 -0.412 0.000 0.968 96 D CA 0.679 54.543 54.000 -0.227 0.000 0.882 96 D CB 0.017 40.762 40.800 -0.092 0.000 0.918 96 D HN 0.139 nan 8.370 nan 0.000 0.503 97 L N 1.196 122.224 121.223 -0.324 0.000 2.326 97 L HA 0.246 4.587 4.340 0.001 0.000 0.278 97 L C -0.143 176.685 176.870 -0.070 0.000 1.092 97 L CA -0.942 53.751 54.840 -0.246 0.000 0.810 97 L CB 0.381 42.349 42.059 -0.150 0.000 1.153 97 L HN -0.024 nan 8.230 nan 0.000 0.439 98 Y N 0.000 120.265 120.300 -0.059 0.000 2.660 98 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 98 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 98 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758