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 1qog_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACATCA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDQ 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 0.000 177.275 177.584 -0.516 0.000 1.274 1 A CA 0.000 51.802 52.037 -0.391 0.000 0.836 1 A CB 0.000 18.666 19.000 -0.557 0.000 0.831 2 T N 1.464 115.667 114.554 -0.584 0.000 2.840 2 T HA 0.653 5.002 4.350 -0.002 0.000 0.287 2 T C -1.131 173.282 174.700 -0.478 0.000 0.991 2 T CA 0.011 61.861 62.100 -0.416 0.000 0.964 2 T CB 0.234 68.995 68.868 -0.179 0.000 0.954 2 T HN 0.392 nan 8.240 nan 0.000 0.438 3 F N 1.870 121.840 119.950 0.033 0.000 2.425 3 F HA 0.564 5.091 4.527 -0.000 0.000 0.331 3 F C 0.679 176.501 175.800 0.038 0.000 1.085 3 F CA -1.388 56.633 58.000 0.034 0.000 1.028 3 F CB 1.269 40.293 39.000 0.040 0.000 1.177 3 F HN 0.305 nan 8.300 nan 0.000 0.487 4 K N 1.746 122.303 120.400 0.261 0.000 2.258 4 K HA 0.584 4.903 4.320 -0.002 0.000 0.284 4 K C -1.585 175.094 176.600 0.130 0.000 1.051 4 K CA -0.224 56.153 56.287 0.150 0.000 0.923 4 K CB 0.671 33.235 32.500 0.107 0.000 1.046 4 K HN 0.518 nan 8.250 nan 0.000 0.474 5 V N 4.266 124.243 119.914 0.106 0.000 2.407 5 V HA 0.236 4.355 4.120 -0.002 0.000 0.291 5 V C -0.650 175.475 176.094 0.051 0.000 1.018 5 V CA -0.865 61.483 62.300 0.080 0.000 0.842 5 V CB 1.810 33.689 31.823 0.093 0.000 0.996 5 V HN 0.866 nan 8.190 nan 0.000 0.426 6 T N 6.824 121.395 114.554 0.028 0.000 2.744 6 T HA 0.610 4.959 4.350 -0.002 0.000 0.291 6 T C -0.249 174.448 174.700 -0.005 0.000 0.957 6 T CA -0.222 61.879 62.100 0.003 0.000 1.002 6 T CB 0.548 69.411 68.868 -0.008 0.000 0.919 6 T HN 0.362 nan 8.240 nan 0.000 0.468 7 L N 4.748 125.960 121.223 -0.018 0.000 2.280 7 L HA 0.575 4.914 4.340 -0.002 0.000 0.287 7 L C -0.358 176.475 176.870 -0.061 0.000 1.023 7 L CA -0.705 54.132 54.840 -0.006 0.000 0.819 7 L CB 0.877 42.962 42.059 0.043 0.000 1.212 7 L HN 0.517 nan 8.230 nan 0.000 0.420 8 I N 3.281 123.830 120.570 -0.035 0.000 2.378 8 I HA 0.278 4.447 4.170 -0.002 0.000 0.291 8 I C -0.154 175.947 176.117 -0.026 0.000 0.992 8 I CA -0.369 60.893 61.300 -0.064 0.000 1.154 8 I CB 1.776 39.745 38.000 -0.052 0.000 1.315 8 I HN 0.490 nan 8.210 nan 0.000 0.448 9 N N 5.356 124.012 118.700 -0.073 0.000 2.699 9 N HA 0.175 4.914 4.740 -0.002 0.000 0.232 9 N C 0.704 176.159 175.510 -0.091 0.000 1.027 9 N CA -0.108 52.893 53.050 -0.082 0.000 0.920 9 N CB 0.760 39.149 38.487 -0.164 0.000 1.148 9 N HN 0.539 nan 8.380 nan 0.000 0.509 10 E N 1.789 121.956 120.200 -0.055 0.000 2.049 10 E HA -0.218 4.131 4.350 -0.002 0.000 0.198 10 E C 1.459 178.029 176.600 -0.050 0.000 1.007 10 E CA 1.853 58.227 56.400 -0.044 0.000 0.809 10 E CB 0.057 29.745 29.700 -0.020 0.000 0.749 10 E HN 0.702 nan 8.360 nan 0.000 0.450 11 A N 0.878 123.664 122.820 -0.057 0.000 2.019 11 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 11 A C 1.891 179.436 177.584 -0.065 0.000 1.164 11 A CA 1.274 53.279 52.037 -0.054 0.000 0.644 11 A CB -0.080 18.884 19.000 -0.060 0.000 0.805 11 A HN 0.061 nan 8.150 nan 0.000 0.449 12 E N -1.553 118.592 120.200 -0.091 0.000 2.489 12 E HA 0.192 4.541 4.350 -0.002 0.000 0.204 12 E C 0.988 177.546 176.600 -0.070 0.000 1.006 12 E CA 0.574 56.926 56.400 -0.080 0.000 0.936 12 E CB 0.101 29.732 29.700 -0.114 0.000 1.002 12 E HN 0.673 nan 8.360 nan 0.000 0.488 13 G N 2.913 111.668 108.800 -0.076 0.000 2.338 13 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.296 13 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.296 13 G C 0.404 175.244 174.900 -0.099 0.000 1.040 13 G CA 1.013 46.069 45.100 -0.074 0.000 1.004 13 G HN 0.281 nan 8.290 nan 0.000 0.509 14 T N -2.876 111.591 114.554 -0.145 0.000 2.925 14 T HA 0.770 5.119 4.350 -0.002 0.000 0.285 14 T C -0.372 174.116 174.700 -0.354 0.000 1.021 14 T CA -0.647 61.307 62.100 -0.243 0.000 1.042 14 T CB 3.019 71.728 68.868 -0.265 0.000 1.037 14 T HN 0.512 nan 8.240 nan 0.000 0.481 15 K N 1.176 121.279 120.400 -0.495 0.000 2.535 15 K HA 0.385 4.704 4.320 -0.002 0.000 0.250 15 K C -1.609 174.649 176.600 -0.570 0.000 0.948 15 K CA -0.755 55.271 56.287 -0.434 0.000 0.796 15 K CB 1.062 33.441 32.500 -0.202 0.000 1.216 15 K HN 0.852 nan 8.250 nan 0.000 0.432 16 H N 2.121 121.065 119.070 -0.209 0.000 2.679 16 H HA 0.284 4.840 4.556 -0.001 0.000 0.360 16 H C -1.025 174.155 175.328 -0.247 0.000 1.105 16 H CA -0.725 55.098 56.048 -0.374 0.000 1.196 16 H CB 2.060 31.259 29.762 -0.939 0.000 1.636 16 H HN 0.557 nan 8.280 nan 0.000 0.531 17 E N 2.900 123.085 120.200 -0.024 0.000 2.171 17 E HA 0.451 4.800 4.350 -0.002 0.000 0.271 17 E C -0.234 176.421 176.600 0.092 0.000 0.916 17 E CA -0.627 55.791 56.400 0.030 0.000 0.774 17 E CB 2.150 31.877 29.700 0.045 0.000 1.128 17 E HN 0.534 nan 8.360 nan 0.000 0.403 18 I N -1.064 119.567 120.570 0.101 0.000 3.145 18 I HA 0.564 4.733 4.170 -0.002 0.000 0.313 18 I C -0.667 175.519 176.117 0.115 0.000 1.122 18 I CA -0.979 60.408 61.300 0.145 0.000 0.987 18 I CB 2.294 40.403 38.000 0.182 0.000 1.236 18 I HN 0.153 nan 8.210 nan 0.000 0.453 19 E N 2.499 122.763 120.200 0.106 0.000 2.187 19 E HA 0.589 4.938 4.350 -0.002 0.000 0.268 19 E C -1.344 175.310 176.600 0.089 0.000 0.896 19 E CA -0.643 55.810 56.400 0.087 0.000 0.766 19 E CB 2.859 32.592 29.700 0.055 0.000 1.142 19 E HN 0.491 nan 8.360 nan 0.000 0.408 20 V N 4.076 124.056 119.914 0.111 0.000 2.588 20 V HA 0.332 4.451 4.120 -0.002 0.000 0.304 20 V C -2.361 173.794 176.094 0.102 0.000 1.042 20 V CA -2.237 60.135 62.300 0.120 0.000 0.877 20 V CB 1.994 33.917 31.823 0.168 0.000 0.996 20 V HN 0.458 nan 8.190 nan 0.000 0.425 21 P HA 0.124 nan 4.420 nan 0.000 0.269 21 P C 0.146 177.500 177.300 0.090 0.000 1.215 21 P CA -0.104 63.002 63.100 0.009 0.000 0.780 21 P CB 0.548 32.248 31.700 0.002 0.000 0.898 22 D N 0.444 120.863 120.400 0.031 0.000 2.378 22 D HA -0.154 4.485 4.640 -0.002 0.000 0.222 22 D C 0.363 176.675 176.300 0.020 0.000 0.980 22 D CA 0.937 55.033 54.000 0.160 0.000 0.907 22 D CB -0.708 40.169 40.800 0.129 0.000 0.899 22 D HN 0.353 nan 8.370 nan 0.000 0.527 23 D N -0.921 119.462 120.400 -0.028 0.000 2.501 23 D HA 0.101 4.740 4.640 -0.002 0.000 0.224 23 D C -0.131 176.205 176.300 0.059 0.000 1.202 23 D CA -0.467 53.429 54.000 -0.173 0.000 0.829 23 D CB -0.266 40.430 40.800 -0.173 0.000 1.023 23 D HN 0.346 nan 8.370 nan 0.000 0.499 24 E N 0.144 120.477 120.200 0.222 0.000 2.222 24 E HA 0.254 4.603 4.350 -0.002 0.000 0.267 24 E C -0.931 175.792 176.600 0.206 0.000 0.884 24 E CA -0.818 55.677 56.400 0.158 0.000 0.764 24 E CB 1.204 30.951 29.700 0.078 0.000 1.169 24 E HN -0.120 nan 8.360 nan 0.000 0.413 25 Y N 3.078 123.392 120.300 0.024 0.000 2.411 25 Y HA 0.036 4.585 4.550 -0.002 0.000 0.333 25 Y C 1.544 177.415 175.900 -0.048 0.000 1.186 25 Y CA -0.022 57.973 58.100 -0.175 0.000 1.381 25 Y CB 0.314 38.628 38.460 -0.244 0.000 1.273 25 Y HN 0.608 nan 8.280 nan 0.000 0.546 26 I N 1.376 122.034 120.570 0.146 0.000 2.151 26 I HA -0.354 3.815 4.170 -0.002 0.000 0.243 26 I C 2.247 178.409 176.117 0.074 0.000 1.080 26 I CA 1.286 62.646 61.300 0.100 0.000 1.339 26 I CB -0.302 37.738 38.000 0.067 0.000 1.039 26 I HN 0.621 nan 8.210 nan 0.000 0.409 27 L N 0.852 122.095 121.223 0.033 0.000 1.990 27 L HA -0.296 4.043 4.340 -0.002 0.000 0.213 27 L C 2.102 178.973 176.870 0.002 0.000 1.072 27 L CA 2.085 56.922 54.840 -0.005 0.000 0.755 27 L CB -0.877 41.129 42.059 -0.089 0.000 0.889 27 L HN 0.235 nan 8.230 nan 0.000 0.432 28 D N -0.270 120.143 120.400 0.022 0.000 2.104 28 D HA -0.212 4.427 4.640 -0.002 0.000 0.194 28 D C 2.125 178.441 176.300 0.027 0.000 0.994 28 D CA 1.748 55.755 54.000 0.011 0.000 0.830 28 D CB -0.200 40.627 40.800 0.046 0.000 0.959 28 D HN 0.531 nan 8.370 nan 0.000 0.452 29 A N 1.269 124.124 122.820 0.057 0.000 1.902 29 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 29 A C 2.366 179.998 177.584 0.079 0.000 1.181 29 A CA 2.440 54.517 52.037 0.065 0.000 0.623 29 A CB -0.743 18.309 19.000 0.086 0.000 0.818 29 A HN 0.254 nan 8.150 nan 0.000 0.443 30 A N -0.235 122.646 122.820 0.101 0.000 1.883 30 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 30 A C 1.927 179.579 177.584 0.113 0.000 1.186 30 A CA 1.854 53.986 52.037 0.159 0.000 0.624 30 A CB -0.596 18.496 19.000 0.154 0.000 0.822 30 A HN 0.644 nan 8.150 nan 0.000 0.444 31 E N -0.461 119.772 120.200 0.054 0.000 2.077 31 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 31 E C 2.030 178.616 176.600 -0.024 0.000 0.989 31 E CA 1.368 57.776 56.400 0.013 0.000 0.800 31 E CB -0.184 29.511 29.700 -0.008 0.000 0.746 31 E HN 0.739 nan 8.360 nan 0.000 0.452 32 E N 0.624 120.815 120.200 -0.014 0.000 2.118 32 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 32 E C 1.791 178.358 176.600 -0.055 0.000 0.992 32 E CA 1.012 57.396 56.400 -0.027 0.000 0.804 32 E CB 0.001 29.696 29.700 -0.008 0.000 0.741 32 E HN 0.267 nan 8.360 nan 0.000 0.458 33 Q N -1.028 118.740 119.800 -0.052 0.000 2.444 33 Q HA 0.069 4.408 4.340 -0.002 0.000 0.206 33 Q C 0.784 176.549 176.000 -0.391 0.000 0.948 33 Q CA 0.441 56.173 55.803 -0.117 0.000 0.946 33 Q CB 0.829 29.581 28.738 0.022 0.000 1.027 33 Q HN 0.402 nan 8.270 nan 0.000 0.513 34 G N -0.030 108.558 108.800 -0.353 0.000 2.144 34 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 34 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 34 G C -0.660 173.892 174.900 -0.580 0.000 0.988 34 G CA -0.487 44.328 45.100 -0.476 0.000 0.659 34 G HN 0.282 nan 8.290 nan 0.000 0.522 35 Y N 1.785 122.040 120.300 -0.075 0.000 2.464 35 Y HA 0.481 5.031 4.550 -0.001 0.000 0.326 35 Y C -0.085 175.803 175.900 -0.019 0.000 0.969 35 Y CA -1.901 56.134 58.100 -0.109 0.000 1.270 35 Y CB 0.930 39.276 38.460 -0.189 0.000 1.103 35 Y HN 0.009 nan 8.280 nan 0.000 0.491 36 D N 4.217 124.694 120.400 0.129 0.000 2.383 36 D HA 0.308 4.947 4.640 -0.002 0.000 0.252 36 D C -0.203 176.196 176.300 0.164 0.000 1.166 36 D CA 0.336 54.420 54.000 0.139 0.000 0.879 36 D CB 1.289 42.159 40.800 0.115 0.000 1.164 36 D HN 0.464 nan 8.370 nan 0.000 0.462 37 L N 3.314 124.636 121.223 0.166 0.000 2.323 37 L HA 0.422 4.761 4.340 -0.002 0.000 0.265 37 L C -2.147 174.795 176.870 0.120 0.000 1.012 37 L CA -2.010 52.891 54.840 0.102 0.000 0.820 37 L CB 2.199 44.295 42.059 0.063 0.000 1.334 37 L HN 0.138 nan 8.230 nan 0.000 0.427 38 P HA 0.245 nan 4.420 nan 0.000 0.271 38 P C -1.237 176.104 177.300 0.068 0.000 1.216 38 P CA 0.191 63.251 63.100 -0.066 0.000 0.776 38 P CB 0.470 32.065 31.700 -0.175 0.000 0.881 39 F N -1.252 118.649 119.950 -0.082 0.000 2.773 39 F HA 0.653 5.179 4.527 -0.002 0.000 0.314 39 F C 0.046 175.803 175.800 -0.071 0.000 1.160 39 F CA -0.816 57.134 58.000 -0.083 0.000 0.920 39 F CB 0.645 39.602 39.000 -0.073 0.000 1.323 39 F HN 0.270 nan 8.300 nan 0.000 0.457 40 S N -0.258 115.485 115.700 0.072 0.000 4.640 40 S HA 0.052 4.521 4.470 -0.002 0.000 0.157 40 S C 1.684 176.350 174.600 0.111 0.000 0.963 40 S CA 0.678 58.869 58.200 -0.014 0.000 1.235 40 S CB -0.519 62.641 63.200 -0.066 0.000 1.848 40 S HN 1.297 nan 8.310 nan 0.000 0.751 41 C N 2.716 122.045 119.300 0.048 0.000 2.435 41 C HA 0.429 4.888 4.460 -0.002 0.000 0.279 41 C C 1.593 176.614 174.990 0.051 0.000 1.321 41 C CA 1.050 60.091 59.018 0.038 0.000 1.752 41 C CB -1.705 26.031 27.740 -0.006 0.000 1.959 41 C HN 0.813 nan 8.230 nan 0.000 0.500 42 R N -0.367 120.164 120.500 0.051 0.000 3.758 42 R HA -0.217 4.122 4.340 -0.002 0.000 0.299 42 R C 0.564 176.821 176.300 -0.071 0.000 1.182 42 R CA 0.597 56.679 56.100 -0.030 0.000 0.809 42 R CB -1.537 28.729 30.300 -0.056 0.000 1.249 42 R HN 0.891 nan 8.270 nan 0.000 0.497 43 A N -1.092 121.692 122.820 -0.061 0.000 2.630 43 A HA 0.492 4.811 4.320 -0.002 0.000 0.287 43 A C 1.124 178.670 177.584 -0.063 0.000 1.040 43 A CA 0.750 52.752 52.037 -0.057 0.000 0.971 43 A CB 0.874 19.867 19.000 -0.012 0.000 1.241 43 A HN 0.821 nan 8.150 nan 0.000 0.558 44 G N -1.246 107.499 108.800 -0.090 0.000 2.160 44 G HA2 0.042 4.001 3.960 -0.002 0.000 0.251 44 G HA3 0.042 4.001 3.960 -0.002 0.000 0.251 44 G C 0.694 175.609 174.900 0.024 0.000 1.008 44 G CA 0.507 45.572 45.100 -0.058 0.000 0.724 44 G HN 1.786 nan 8.290 nan 0.000 0.514 45 A N -1.128 121.699 122.820 0.012 0.000 2.606 45 A HA 0.678 4.997 4.320 -0.002 0.000 0.290 45 A C 0.980 178.576 177.584 0.021 0.000 1.174 45 A CA 1.159 53.259 52.037 0.106 0.000 0.958 45 A CB -0.342 18.710 19.000 0.087 0.000 1.194 45 A HN 2.041 nan 8.150 nan 0.000 0.526 46 C N -3.950 115.167 119.300 -0.305 0.000 3.335 46 C HA 0.871 5.330 4.460 -0.002 0.000 0.356 46 C C 1.015 175.298 174.990 -1.178 0.000 1.570 46 C CA 0.252 58.814 59.018 -0.760 0.000 1.271 46 C CB 1.336 28.878 27.740 -0.330 0.000 1.873 46 C HN 0.760 nan 8.230 nan 0.000 0.439 47 A N -0.358 121.879 122.820 -0.972 0.000 2.431 47 A HA 0.279 4.598 4.320 -0.002 0.000 0.239 47 A C 1.556 179.007 177.584 -0.221 0.000 1.230 47 A CA 1.060 52.755 52.037 -0.569 0.000 0.928 47 A CB -0.762 18.032 19.000 -0.343 0.000 1.006 47 A HN 0.989 nan 8.150 nan 0.000 0.520 48 T N 0.235 114.675 114.554 -0.190 0.000 2.699 48 T HA -0.237 4.112 4.350 -0.002 0.000 0.268 48 T C 1.843 176.496 174.700 -0.077 0.000 1.036 48 T CA 1.998 64.036 62.100 -0.104 0.000 1.147 48 T CB -0.818 67.990 68.868 -0.100 0.000 0.862 48 T HN 0.917 nan 8.240 nan 0.000 0.446 49 C N 1.846 121.104 119.300 -0.069 0.000 2.673 49 C HA 0.775 5.234 4.460 -0.002 0.000 0.274 49 C C 1.301 176.265 174.990 -0.043 0.000 1.276 49 C CA -1.643 57.348 59.018 -0.045 0.000 1.701 49 C CB -1.955 25.770 27.740 -0.025 0.000 1.836 49 C HN 0.475 nan 8.230 nan 0.000 0.596 50 A N 1.017 123.817 122.820 -0.032 0.000 2.531 50 A HA 0.527 4.846 4.320 -0.002 0.000 0.236 50 A C 0.719 178.347 177.584 0.073 0.000 1.062 50 A CA 1.039 53.096 52.037 0.034 0.000 0.760 50 A CB -0.352 18.677 19.000 0.049 0.000 0.995 50 A HN 1.155 nan 8.150 nan 0.000 0.501 51 G N 0.498 109.364 108.800 0.111 0.000 2.733 51 G HA2 0.589 4.548 3.960 -0.002 0.000 0.288 51 G HA3 0.589 4.548 3.960 -0.002 0.000 0.288 51 G C -1.077 173.874 174.900 0.086 0.000 1.373 51 G CA -0.670 44.485 45.100 0.092 0.000 0.895 51 G HN 0.774 nan 8.290 nan 0.000 0.479 52 K N 0.706 121.098 120.400 -0.013 0.000 2.507 52 K HA 0.456 4.775 4.320 -0.002 0.000 0.252 52 K C -0.539 175.983 176.600 -0.131 0.000 0.943 52 K CA -0.641 55.537 56.287 -0.181 0.000 0.808 52 K CB 1.560 33.886 32.500 -0.291 0.000 1.142 52 K HN 0.370 nan 8.250 nan 0.000 0.426 53 L N 4.426 125.563 121.223 -0.142 0.000 2.453 53 L HA 0.030 4.369 4.340 -0.002 0.000 0.272 53 L C 1.060 177.874 176.870 -0.093 0.000 1.182 53 L CA -0.211 54.573 54.840 -0.093 0.000 0.858 53 L CB 1.109 43.117 42.059 -0.084 0.000 1.120 53 L HN 0.587 nan 8.230 nan 0.000 0.474 54 V N 0.970 120.846 119.914 -0.065 0.000 2.581 54 V HA 0.082 4.201 4.120 -0.002 0.000 0.240 54 V C 0.576 176.642 176.094 -0.048 0.000 1.054 54 V CA 0.993 63.260 62.300 -0.055 0.000 1.076 54 V CB 0.709 32.506 31.823 -0.042 0.000 0.748 54 V HN 0.900 nan 8.190 nan 0.000 0.474 55 S N -1.678 113.996 115.700 -0.043 0.000 2.570 55 S HA 0.743 5.212 4.470 -0.002 0.000 0.270 55 S C -0.203 174.370 174.600 -0.046 0.000 1.149 55 S CA -0.185 57.990 58.200 -0.040 0.000 0.837 55 S CB 1.790 64.972 63.200 -0.031 0.000 1.124 55 S HN 1.530 nan 8.310 nan 0.000 0.465 56 G N 0.580 109.349 108.800 -0.052 0.000 2.757 56 G HA2 0.322 4.281 3.960 -0.002 0.000 0.638 56 G HA3 0.322 4.281 3.960 -0.002 0.000 0.638 56 G C -0.310 174.544 174.900 -0.078 0.000 1.344 56 G CA -0.072 44.983 45.100 -0.074 0.000 0.855 56 G HN 2.192 nan 8.290 nan 0.000 0.537 57 T N -2.932 111.558 114.554 -0.107 0.000 2.916 57 T HA 0.977 5.326 4.350 -0.002 0.000 0.292 57 T C 0.164 174.809 174.700 -0.092 0.000 1.064 57 T CA 0.147 62.196 62.100 -0.085 0.000 1.011 57 T CB 1.880 70.701 68.868 -0.078 0.000 1.152 57 T HN 2.380 nan 8.240 nan 0.000 0.510 58 V N -1.988 117.904 119.914 -0.038 0.000 3.181 58 V HA 0.784 4.903 4.120 -0.002 0.000 0.308 58 V C -1.774 174.351 176.094 0.051 0.000 1.214 58 V CA -1.001 61.304 62.300 0.008 0.000 1.053 58 V CB 2.124 33.962 31.823 0.024 0.000 1.069 58 V HN 1.029 nan 8.190 nan 0.000 0.441 59 D N 1.729 122.205 120.400 0.127 0.000 2.440 59 D HA 0.396 5.035 4.640 -0.002 0.000 0.239 59 D C -0.078 176.333 176.300 0.184 0.000 1.084 59 D CA -0.141 53.959 54.000 0.167 0.000 0.843 59 D CB 1.959 42.905 40.800 0.243 0.000 1.097 59 D HN 0.893 nan 8.370 nan 0.000 0.531 60 Q N 1.556 121.421 119.800 0.107 0.000 2.129 60 Q HA 0.149 4.488 4.340 -0.002 0.000 0.274 60 Q C 0.720 176.759 176.000 0.065 0.000 0.854 60 Q CA -0.393 55.445 55.803 0.059 0.000 1.123 60 Q CB 0.274 29.018 28.738 0.009 0.000 1.226 60 Q HN 0.237 nan 8.270 nan 0.000 0.454 61 S N 0.194 115.957 115.700 0.106 0.000 2.441 61 S HA -0.219 4.250 4.470 -0.002 0.000 0.242 61 S C 0.992 175.641 174.600 0.081 0.000 1.018 61 S CA 1.506 59.760 58.200 0.091 0.000 0.988 61 S CB -0.276 62.983 63.200 0.098 0.000 0.778 61 S HN 0.390 nan 8.310 nan 0.000 0.498 62 D N 1.599 122.053 120.400 0.090 0.000 2.347 62 D HA 0.028 4.667 4.640 -0.002 0.000 0.215 62 D C 0.935 177.250 176.300 0.024 0.000 0.976 62 D CA 0.506 54.547 54.000 0.068 0.000 0.884 62 D CB -0.292 40.558 40.800 0.084 0.000 0.915 62 D HN 0.828 nan 8.370 nan 0.000 0.526 63 Q N 0.521 120.329 119.800 0.015 0.000 2.373 63 Q HA 0.221 4.560 4.340 -0.002 0.000 0.255 63 Q C 0.692 176.720 176.000 0.047 0.000 0.980 63 Q CA 0.128 55.943 55.803 0.020 0.000 0.882 63 Q CB 1.179 29.931 28.738 0.022 0.000 1.249 63 Q HN -0.084 nan 8.270 nan 0.000 0.438 64 S N 1.120 116.865 115.700 0.074 0.000 2.679 64 S HA 0.115 4.584 4.470 -0.002 0.000 0.258 64 S C 0.896 175.553 174.600 0.094 0.000 1.068 64 S CA -0.271 57.971 58.200 0.070 0.000 1.115 64 S CB -0.411 62.828 63.200 0.066 0.000 1.078 64 S HN 0.583 nan 8.310 nan 0.000 0.603 65 F N 3.037 122.976 119.950 -0.019 0.000 2.149 65 F HA 0.425 4.950 4.527 -0.002 0.000 0.294 65 F C 0.548 176.328 175.800 -0.033 0.000 1.095 65 F CA 0.446 58.432 58.000 -0.024 0.000 1.276 65 F CB -0.100 38.885 39.000 -0.025 0.000 1.023 65 F HN 0.053 nan 8.300 nan 0.000 0.480 66 L N 1.512 122.802 121.223 0.112 0.000 2.439 66 L HA 0.155 4.494 4.340 -0.002 0.000 0.269 66 L C -0.239 176.592 176.870 -0.065 0.000 1.179 66 L CA -0.755 54.087 54.840 0.003 0.000 0.828 66 L CB 0.132 42.249 42.059 0.096 0.000 1.106 66 L HN 0.204 nan 8.230 nan 0.000 0.467 67 D N -0.555 119.789 120.400 -0.094 0.000 2.387 67 D HA 0.089 4.728 4.640 -0.002 0.000 0.255 67 D C 0.349 176.634 176.300 -0.025 0.000 1.081 67 D CA -0.623 53.332 54.000 -0.075 0.000 0.994 67 D CB 0.733 41.473 40.800 -0.101 0.000 1.127 67 D HN 0.374 nan 8.370 nan 0.000 0.513 68 D N -0.191 120.197 120.400 -0.019 0.000 2.133 68 D HA -0.174 4.465 4.640 -0.002 0.000 0.195 68 D C 1.168 177.474 176.300 0.010 0.000 0.997 68 D CA 1.197 55.197 54.000 -0.001 0.000 0.840 68 D CB -0.058 40.739 40.800 -0.004 0.000 0.947 68 D HN 0.486 nan 8.370 nan 0.000 0.452 69 D N 0.431 120.833 120.400 0.002 0.000 2.144 69 D HA -0.115 4.524 4.640 -0.002 0.000 0.200 69 D C 2.080 178.410 176.300 0.050 0.000 0.978 69 D CA 0.735 54.744 54.000 0.015 0.000 0.833 69 D CB -0.049 40.751 40.800 -0.000 0.000 0.961 69 D HN 0.453 nan 8.370 nan 0.000 0.470 70 Q N 0.156 119.987 119.800 0.052 0.000 2.172 70 Q HA 0.003 4.342 4.340 -0.002 0.000 0.200 70 Q C 2.334 178.461 176.000 0.212 0.000 0.964 70 Q CA 0.520 56.411 55.803 0.147 0.000 0.855 70 Q CB 0.201 28.959 28.738 0.033 0.000 0.918 70 Q HN 0.305 nan 8.270 nan 0.000 0.444 71 I N 1.265 121.901 120.570 0.111 0.000 2.286 71 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 71 I C 1.960 178.108 176.117 0.051 0.000 1.104 71 I CA 1.181 62.533 61.300 0.086 0.000 1.397 71 I CB -0.064 37.968 38.000 0.055 0.000 1.072 71 I HN 0.197 nan 8.210 nan 0.000 0.417 72 E N 0.936 121.160 120.200 0.040 0.000 2.153 72 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 72 E C 2.139 178.743 176.600 0.008 0.000 0.988 72 E CA 1.200 57.610 56.400 0.018 0.000 0.811 72 E CB -0.218 29.491 29.700 0.014 0.000 0.746 72 E HN 0.507 nan 8.360 nan 0.000 0.466 73 A N 0.293 123.135 122.820 0.036 0.000 2.209 73 A HA 0.146 4.465 4.320 -0.002 0.000 0.212 73 A C 1.839 179.345 177.584 -0.131 0.000 1.158 73 A CA 1.045 53.084 52.037 0.004 0.000 0.742 73 A CB -0.312 18.761 19.000 0.121 0.000 0.790 73 A HN 0.375 nan 8.150 nan 0.000 0.472 74 G N -3.070 105.665 108.800 -0.108 0.000 2.179 74 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 74 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 74 G C -0.047 174.699 174.900 -0.258 0.000 0.990 74 G CA 0.017 45.004 45.100 -0.188 0.000 0.646 74 G HN 0.364 nan 8.290 nan 0.000 0.517 75 Y N -0.164 120.136 120.300 -0.000 0.000 2.336 75 Y HA 0.532 5.081 4.550 -0.002 0.000 0.331 75 Y C 0.799 176.702 175.900 0.005 0.000 1.211 75 Y CA -0.186 57.916 58.100 0.005 0.000 1.346 75 Y CB 1.528 39.994 38.460 0.011 0.000 1.271 75 Y HN 0.087 nan 8.280 nan 0.000 0.538 76 V N 4.283 124.293 119.914 0.160 0.000 2.888 76 V HA 0.296 4.415 4.120 -0.002 0.000 0.309 76 V C -0.777 175.351 176.094 0.058 0.000 1.114 76 V CA -1.188 61.159 62.300 0.078 0.000 0.940 76 V CB 2.286 34.127 31.823 0.030 0.000 1.021 76 V HN 0.509 nan 8.190 nan 0.000 0.426 77 L N 3.978 125.208 121.223 0.012 0.000 2.270 77 L HA 0.263 4.602 4.340 -0.002 0.000 0.286 77 L C 1.755 178.571 176.870 -0.091 0.000 1.059 77 L CA -0.147 54.669 54.840 -0.040 0.000 0.839 77 L CB 1.346 43.374 42.059 -0.052 0.000 1.221 77 L HN 0.979 nan 8.230 nan 0.000 0.431 78 T N -2.805 111.705 114.554 -0.073 0.000 2.881 78 T HA -0.203 4.146 4.350 -0.002 0.000 0.270 78 T C 1.839 176.436 174.700 -0.171 0.000 1.068 78 T CA 1.168 63.216 62.100 -0.085 0.000 1.131 78 T CB -0.482 68.365 68.868 -0.036 0.000 0.871 78 T HN 0.836 nan 8.240 nan 0.000 0.479 79 C N 1.711 120.881 119.300 -0.217 0.000 2.432 79 C HA 0.262 4.721 4.460 -0.002 0.000 0.282 79 C C 1.975 176.503 174.990 -0.770 0.000 1.388 79 C CA 0.074 58.891 59.018 -0.336 0.000 1.777 79 C CB -1.643 25.954 27.740 -0.239 0.000 1.882 79 C HN 0.594 nan 8.230 nan 0.000 0.520 80 V N -2.018 117.427 119.914 -0.782 0.000 2.991 80 V HA 0.722 4.841 4.120 -0.002 0.000 0.355 80 V C 0.379 176.068 176.094 -0.676 0.000 1.384 80 V CA 0.221 61.794 62.300 -1.212 0.000 1.171 80 V CB -1.031 30.432 31.823 -0.600 0.000 1.190 80 V HN 0.630 nan 8.190 nan 0.000 0.540 81 A N 0.210 122.783 122.820 -0.412 0.000 2.303 81 A HA 0.870 5.189 4.320 -0.002 0.000 0.320 81 A C -1.256 176.319 177.584 -0.015 0.000 1.192 81 A CA -0.498 51.459 52.037 -0.133 0.000 0.821 81 A CB 0.878 19.842 19.000 -0.060 0.000 1.188 81 A HN 0.393 nan 8.150 nan 0.000 0.492 82 Y N 2.960 123.391 120.300 0.217 0.000 2.342 82 Y HA 0.461 5.010 4.550 -0.002 0.000 0.334 82 Y C -2.022 173.940 175.900 0.103 0.000 1.067 82 Y CA -2.530 55.679 58.100 0.181 0.000 1.128 82 Y CB 1.339 39.885 38.460 0.143 0.000 1.200 82 Y HN 0.480 nan 8.280 nan 0.000 0.464 83 P HA 0.090 nan 4.420 nan 0.000 0.275 83 P C 0.342 177.613 177.300 -0.047 0.000 1.227 83 P CA -0.224 62.925 63.100 0.081 0.000 0.781 83 P CB 1.150 32.926 31.700 0.125 0.000 0.906 84 T N -2.144 112.222 114.554 -0.313 0.000 3.040 84 T HA 0.332 4.681 4.350 -0.002 0.000 0.266 84 T C 0.457 174.636 174.700 -0.868 0.000 1.005 84 T CA -0.027 61.840 62.100 -0.389 0.000 0.906 84 T CB -0.374 68.428 68.868 -0.109 0.000 1.082 84 T HN 0.624 nan 8.240 nan 0.000 0.531 85 S N -0.316 114.624 115.700 -1.268 0.000 2.656 85 S HA 0.414 4.883 4.470 -0.002 0.000 0.265 85 S C -2.229 171.978 174.600 -0.654 0.000 1.132 85 S CA -1.032 56.565 58.200 -1.005 0.000 0.819 85 S CB 0.510 63.492 63.200 -0.364 0.000 1.119 85 S HN 0.014 nan 8.310 nan 0.000 0.476 86 D N 0.562 120.857 120.400 -0.176 0.000 2.424 86 D HA 0.547 5.186 4.640 -0.002 0.000 0.244 86 D C -0.445 175.824 176.300 -0.052 0.000 1.134 86 D CA 0.305 54.308 54.000 0.005 0.000 0.881 86 D CB 1.200 42.043 40.800 0.071 0.000 1.191 86 D HN 0.486 nan 8.370 nan 0.000 0.445 87 V N 2.197 122.102 119.914 -0.016 0.000 2.876 87 V HA 0.391 4.510 4.120 -0.002 0.000 0.312 87 V C -0.208 175.883 176.094 -0.004 0.000 1.085 87 V CA -0.850 61.434 62.300 -0.026 0.000 0.945 87 V CB 2.504 34.310 31.823 -0.029 0.000 1.017 87 V HN 0.240 nan 8.190 nan 0.000 0.428 88 V N 5.259 125.164 119.914 -0.016 0.000 2.409 88 V HA 0.628 4.747 4.120 -0.002 0.000 0.291 88 V C -0.469 175.613 176.094 -0.020 0.000 1.020 88 V CA -0.446 61.846 62.300 -0.015 0.000 0.848 88 V CB 1.613 33.425 31.823 -0.020 0.000 0.990 88 V HN 0.728 nan 8.190 nan 0.000 0.430 89 I N 3.323 123.886 120.570 -0.012 0.000 2.722 89 I HA 0.474 4.643 4.170 -0.002 0.000 0.295 89 I C -0.658 175.460 176.117 0.001 0.000 1.161 89 I CA -0.442 60.851 61.300 -0.011 0.000 1.032 89 I CB 2.563 40.563 38.000 -0.001 0.000 1.244 89 I HN 0.627 nan 8.210 nan 0.000 0.421 90 Q N 4.957 124.756 119.800 -0.001 0.000 2.279 90 Q HA 0.336 4.675 4.340 -0.002 0.000 0.256 90 Q C -0.216 175.825 176.000 0.069 0.000 0.937 90 Q CA -0.482 55.335 55.803 0.024 0.000 0.933 90 Q CB 1.495 30.238 28.738 0.007 0.000 1.189 90 Q HN 0.710 nan 8.270 nan 0.000 0.417 91 T N -1.383 113.248 114.554 0.128 0.000 2.849 91 T HA 0.226 4.575 4.350 -0.002 0.000 0.276 91 T C -0.119 174.759 174.700 0.297 0.000 0.971 91 T CA -0.641 61.575 62.100 0.194 0.000 0.949 91 T CB 0.387 69.412 68.868 0.262 0.000 1.093 91 T HN 0.816 nan 8.240 nan 0.000 0.545 92 H N -0.556 118.547 119.070 0.055 0.000 2.677 92 H HA -0.069 4.486 4.556 -0.002 0.000 0.321 92 H C -0.000 175.368 175.328 0.067 0.000 1.171 92 H CA 0.530 56.611 56.048 0.054 0.000 1.139 92 H CB -1.323 28.466 29.762 0.045 0.000 1.515 92 H HN 0.394 nan 8.280 nan 0.000 0.423 93 K N 0.395 120.891 120.400 0.161 0.000 2.498 93 K HA 0.075 4.394 4.320 -0.002 0.000 0.207 93 K C 1.614 178.292 176.600 0.131 0.000 1.033 93 K CA 0.128 56.522 56.287 0.178 0.000 1.138 93 K CB 0.571 33.222 32.500 0.252 0.000 0.860 93 K HN 0.630 nan 8.250 nan 0.000 0.490 94 E N 1.878 122.137 120.200 0.097 0.000 2.065 94 E HA -0.240 4.109 4.350 -0.002 0.000 0.201 94 E C 0.666 177.353 176.600 0.145 0.000 1.016 94 E CA 1.597 58.048 56.400 0.086 0.000 0.818 94 E CB 0.187 29.934 29.700 0.079 0.000 0.749 94 E HN 0.316 nan 8.360 nan 0.000 0.453 95 E N -0.005 120.295 120.200 0.166 0.000 2.510 95 E HA -0.139 4.210 4.350 -0.002 0.000 0.202 95 E C 0.794 177.481 176.600 0.145 0.000 1.072 95 E CA 0.615 57.147 56.400 0.221 0.000 0.883 95 E CB 0.107 29.892 29.700 0.141 0.000 0.818 95 E HN 0.256 nan 8.360 nan 0.000 0.548 96 D N -0.699 119.731 120.400 0.050 0.000 2.355 96 D HA 0.004 4.643 4.640 -0.002 0.000 0.218 96 D C 1.017 177.187 176.300 -0.215 0.000 1.004 96 D CA 0.453 54.444 54.000 -0.015 0.000 0.880 96 D CB 0.327 41.180 40.800 0.087 0.000 0.911 96 D HN 0.187 nan 8.370 nan 0.000 0.528 97 L N -0.923 120.078 121.223 -0.368 0.000 2.513 97 L HA 0.131 4.470 4.340 -0.002 0.000 0.222 97 L C 0.222 176.581 176.870 -0.850 0.000 1.096 97 L CA 0.124 54.564 54.840 -0.667 0.000 0.857 97 L CB 0.002 41.664 42.059 -0.662 0.000 1.026 97 L HN -0.068 nan 8.230 nan 0.000 0.469 98 Y N 0.000 120.286 120.300 -0.023 0.000 2.660 98 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 98 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 98 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758