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 1qob_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA DATA SEQUENCE GKLVSGTVDQ SKQSFLDDDQ 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 0.000 177.270 177.584 -0.523 0.000 1.274 1 A CA 0.000 51.795 52.037 -0.402 0.000 0.836 1 A CB 0.000 18.672 19.000 -0.547 0.000 0.831 2 T N 1.355 115.511 114.554 -0.663 0.000 2.928 2 T HA 0.658 5.008 4.350 0.000 0.000 0.296 2 T C -1.210 173.141 174.700 -0.582 0.000 1.000 2 T CA -0.043 61.780 62.100 -0.462 0.000 0.989 2 T CB 0.379 69.125 68.868 -0.205 0.000 1.005 2 T HN 0.422 nan 8.240 nan 0.000 0.442 3 F N 1.789 121.756 119.950 0.030 0.000 2.470 3 F HA 0.584 5.111 4.527 0.001 0.000 0.329 3 F C 0.637 176.458 175.800 0.035 0.000 1.072 3 F CA -1.308 56.711 58.000 0.032 0.000 0.989 3 F CB 1.359 40.382 39.000 0.038 0.000 1.193 3 F HN 0.281 nan 8.300 nan 0.000 0.481 4 K N 1.841 122.384 120.400 0.238 0.000 2.227 4 K HA 0.639 4.959 4.320 0.000 0.000 0.280 4 K C -1.653 175.024 176.600 0.129 0.000 1.041 4 K CA -0.320 56.051 56.287 0.140 0.000 0.905 4 K CB 0.880 33.439 32.500 0.100 0.000 1.068 4 K HN 0.529 nan 8.250 nan 0.000 0.470 5 V N 3.787 123.763 119.914 0.103 0.000 2.483 5 V HA 0.245 4.365 4.120 0.000 0.000 0.297 5 V C -0.590 175.533 176.094 0.048 0.000 1.027 5 V CA -0.861 61.487 62.300 0.079 0.000 0.855 5 V CB 1.837 33.717 31.823 0.094 0.000 0.995 5 V HN 0.833 nan 8.190 nan 0.000 0.424 6 T N 6.651 121.221 114.554 0.027 0.000 2.743 6 T HA 0.593 4.943 4.350 0.000 0.000 0.292 6 T C -0.236 174.459 174.700 -0.008 0.000 0.972 6 T CA -0.236 61.864 62.100 -0.000 0.000 0.967 6 T CB 0.595 69.458 68.868 -0.008 0.000 0.926 6 T HN 0.366 nan 8.240 nan 0.000 0.459 7 L N 4.761 125.970 121.223 -0.024 0.000 2.265 7 L HA 0.551 4.891 4.340 0.000 0.000 0.289 7 L C -0.296 176.530 176.870 -0.073 0.000 1.033 7 L CA -0.609 54.223 54.840 -0.013 0.000 0.814 7 L CB 0.706 42.784 42.059 0.032 0.000 1.203 7 L HN 0.516 nan 8.230 nan 0.000 0.423 8 I N 3.513 124.058 120.570 -0.042 0.000 2.362 8 I HA 0.245 4.415 4.170 0.000 0.000 0.289 8 I C -0.151 175.942 176.117 -0.039 0.000 0.994 8 I CA -0.340 60.917 61.300 -0.072 0.000 1.158 8 I CB 1.721 39.689 38.000 -0.053 0.000 1.315 8 I HN 0.493 nan 8.210 nan 0.000 0.451 9 N N 5.574 124.222 118.700 -0.086 0.000 2.699 9 N HA 0.170 4.910 4.740 0.000 0.000 0.232 9 N C 0.717 176.168 175.510 -0.098 0.000 1.027 9 N CA -0.126 52.866 53.050 -0.095 0.000 0.920 9 N CB 0.722 39.100 38.487 -0.181 0.000 1.148 9 N HN 0.520 nan 8.380 nan 0.000 0.509 10 E N 1.766 121.930 120.200 -0.059 0.000 2.070 10 E HA -0.228 4.122 4.350 0.000 0.000 0.197 10 E C 1.492 178.061 176.600 -0.052 0.000 1.004 10 E CA 1.783 58.156 56.400 -0.045 0.000 0.805 10 E CB 0.064 29.753 29.700 -0.019 0.000 0.744 10 E HN 0.718 nan 8.360 nan 0.000 0.451 11 A N 1.208 123.991 122.820 -0.062 0.000 1.902 11 A HA -0.203 4.117 4.320 0.000 0.000 0.217 11 A C 1.980 179.523 177.584 -0.068 0.000 1.181 11 A CA 1.324 53.326 52.037 -0.059 0.000 0.623 11 A CB -0.204 18.758 19.000 -0.062 0.000 0.818 11 A HN 0.081 nan 8.150 nan 0.000 0.443 12 E N -1.315 118.826 120.200 -0.098 0.000 2.474 12 E HA 0.155 4.505 4.350 0.000 0.000 0.194 12 E C 0.970 177.528 176.600 -0.069 0.000 1.041 12 E CA 0.581 56.933 56.400 -0.081 0.000 0.874 12 E CB -0.076 29.561 29.700 -0.104 0.000 0.914 12 E HN 0.729 nan 8.360 nan 0.000 0.498 13 G N 2.917 111.672 108.800 -0.076 0.000 2.338 13 G HA2 -0.269 3.691 3.960 0.000 0.000 0.296 13 G HA3 -0.269 3.691 3.960 0.000 0.000 0.296 13 G C 0.338 175.183 174.900 -0.092 0.000 1.040 13 G CA 0.942 45.999 45.100 -0.071 0.000 1.004 13 G HN 0.299 nan 8.290 nan 0.000 0.509 14 T N -3.011 111.461 114.554 -0.137 0.000 2.932 14 T HA 0.793 5.143 4.350 0.000 0.000 0.289 14 T C -0.497 174.004 174.700 -0.332 0.000 1.039 14 T CA -0.632 61.336 62.100 -0.220 0.000 1.024 14 T CB 3.082 71.815 68.868 -0.226 0.000 1.090 14 T HN 0.565 nan 8.240 nan 0.000 0.496 15 K N 0.986 121.103 120.400 -0.471 0.000 2.513 15 K HA 0.420 4.740 4.320 0.000 0.000 0.251 15 K C -1.655 174.582 176.600 -0.606 0.000 0.939 15 K CA -0.753 55.272 56.287 -0.437 0.000 0.793 15 K CB 1.183 33.560 32.500 -0.205 0.000 1.241 15 K HN 0.824 nan 8.250 nan 0.000 0.431 16 H N 1.765 120.703 119.070 -0.220 0.000 2.679 16 H HA 0.237 4.794 4.556 0.001 0.000 0.360 16 H C -1.177 173.990 175.328 -0.269 0.000 1.105 16 H CA -0.678 55.126 56.048 -0.407 0.000 1.196 16 H CB 2.159 31.342 29.762 -0.965 0.000 1.636 16 H HN 0.653 nan 8.280 nan 0.000 0.531 17 E N 3.479 123.646 120.200 -0.055 0.000 2.158 17 E HA 0.499 4.849 4.350 0.000 0.000 0.271 17 E C -0.754 175.881 176.600 0.059 0.000 0.911 17 E CA -0.689 55.714 56.400 0.005 0.000 0.767 17 E CB 1.205 30.921 29.700 0.027 0.000 1.120 17 E HN 0.605 nan 8.360 nan 0.000 0.405 18 I N 0.035 120.650 120.570 0.076 0.000 2.934 18 I HA 0.556 4.726 4.170 0.000 0.000 0.306 18 I C -0.841 175.338 176.117 0.103 0.000 1.110 18 I CA -0.982 60.392 61.300 0.123 0.000 1.019 18 I CB 2.263 40.358 38.000 0.158 0.000 1.227 18 I HN 0.218 nan 8.210 nan 0.000 0.434 19 E N 3.326 123.584 120.200 0.097 0.000 2.133 19 E HA 0.546 4.896 4.350 0.000 0.000 0.274 19 E C -1.215 175.434 176.600 0.082 0.000 0.930 19 E CA -0.626 55.821 56.400 0.079 0.000 0.770 19 E CB 2.679 32.407 29.700 0.047 0.000 1.104 19 E HN 0.486 nan 8.360 nan 0.000 0.403 20 V N 4.724 124.701 119.914 0.105 0.000 2.487 20 V HA 0.319 4.439 4.120 0.000 0.000 0.298 20 V C -2.270 173.885 176.094 0.102 0.000 1.028 20 V CA -2.229 60.142 62.300 0.118 0.000 0.860 20 V CB 1.900 33.824 31.823 0.168 0.000 0.991 20 V HN 0.461 nan 8.190 nan 0.000 0.427 21 P HA 0.115 nan 4.420 nan 0.000 0.269 21 P C 0.069 177.431 177.300 0.103 0.000 1.215 21 P CA -0.093 63.017 63.100 0.017 0.000 0.780 21 P CB 0.570 32.271 31.700 0.002 0.000 0.898 22 D N 0.065 120.502 120.400 0.061 0.000 2.371 22 D HA -0.141 4.500 4.640 0.000 0.000 0.221 22 D C 0.373 176.675 176.300 0.004 0.000 0.986 22 D CA 0.847 54.957 54.000 0.184 0.000 0.899 22 D CB -0.721 40.198 40.800 0.198 0.000 0.902 22 D HN 0.347 nan 8.370 nan 0.000 0.530 23 D N -0.787 119.589 120.400 -0.039 0.000 2.538 23 D HA 0.105 4.745 4.640 0.000 0.000 0.231 23 D C -0.216 176.124 176.300 0.066 0.000 1.229 23 D CA -0.475 53.412 54.000 -0.188 0.000 0.828 23 D CB -0.289 40.407 40.800 -0.174 0.000 1.035 23 D HN 0.357 nan 8.370 nan 0.000 0.495 24 E N 0.151 120.479 120.200 0.213 0.000 2.248 24 E HA 0.278 4.628 4.350 0.000 0.000 0.267 24 E C -0.990 175.681 176.600 0.118 0.000 0.877 24 E CA -0.814 55.651 56.400 0.108 0.000 0.759 24 E CB 1.293 31.029 29.700 0.060 0.000 1.182 24 E HN -0.124 nan 8.360 nan 0.000 0.418 25 Y N 3.054 123.363 120.300 0.015 0.000 2.397 25 Y HA 0.057 4.607 4.550 0.000 0.000 0.335 25 Y C 1.551 177.427 175.900 -0.040 0.000 1.213 25 Y CA 0.013 58.020 58.100 -0.155 0.000 1.391 25 Y CB 0.296 38.617 38.460 -0.231 0.000 1.293 25 Y HN 0.604 nan 8.280 nan 0.000 0.557 26 I N 1.261 121.926 120.570 0.158 0.000 2.151 26 I HA -0.350 3.820 4.170 0.000 0.000 0.243 26 I C 2.242 178.411 176.117 0.086 0.000 1.080 26 I CA 1.312 62.678 61.300 0.110 0.000 1.339 26 I CB -0.282 37.766 38.000 0.080 0.000 1.039 26 I HN 0.639 nan 8.210 nan 0.000 0.409 27 L N 0.828 122.083 121.223 0.052 0.000 1.990 27 L HA -0.296 4.044 4.340 0.000 0.000 0.213 27 L C 2.122 179.001 176.870 0.015 0.000 1.072 27 L CA 2.071 56.918 54.840 0.012 0.000 0.755 27 L CB -0.904 41.112 42.059 -0.071 0.000 0.889 27 L HN 0.250 nan 8.230 nan 0.000 0.432 28 D N -0.333 120.087 120.400 0.033 0.000 2.104 28 D HA -0.219 4.421 4.640 0.000 0.000 0.194 28 D C 2.078 178.398 176.300 0.035 0.000 0.994 28 D CA 1.706 55.718 54.000 0.020 0.000 0.830 28 D CB -0.065 40.765 40.800 0.050 0.000 0.959 28 D HN 0.541 nan 8.370 nan 0.000 0.452 29 A N 1.423 124.281 122.820 0.063 0.000 1.902 29 A HA -0.095 4.225 4.320 0.000 0.000 0.217 29 A C 2.393 180.030 177.584 0.088 0.000 1.181 29 A CA 2.333 54.413 52.037 0.071 0.000 0.623 29 A CB -0.735 18.318 19.000 0.089 0.000 0.818 29 A HN 0.253 nan 8.150 nan 0.000 0.443 30 A N -0.150 122.736 122.820 0.110 0.000 1.892 30 A HA -0.243 4.077 4.320 0.000 0.000 0.218 30 A C 1.928 179.587 177.584 0.125 0.000 1.188 30 A CA 1.918 54.056 52.037 0.168 0.000 0.631 30 A CB -0.649 18.448 19.000 0.160 0.000 0.822 30 A HN 0.653 nan 8.150 nan 0.000 0.447 31 E N -0.494 119.744 120.200 0.063 0.000 2.077 31 E HA -0.195 4.155 4.350 0.000 0.000 0.193 31 E C 2.040 178.629 176.600 -0.017 0.000 0.989 31 E CA 1.333 57.745 56.400 0.020 0.000 0.800 31 E CB -0.193 29.508 29.700 0.002 0.000 0.746 31 E HN 0.739 nan 8.360 nan 0.000 0.452 32 E N 0.654 120.851 120.200 -0.005 0.000 2.153 32 E HA -0.205 4.145 4.350 0.000 0.000 0.194 32 E C 1.757 178.331 176.600 -0.043 0.000 0.988 32 E CA 0.848 57.236 56.400 -0.019 0.000 0.811 32 E CB -0.001 29.699 29.700 -0.001 0.000 0.746 32 E HN 0.281 nan 8.360 nan 0.000 0.466 33 Q N -0.866 118.916 119.800 -0.030 0.000 2.444 33 Q HA 0.068 4.408 4.340 0.000 0.000 0.206 33 Q C 0.698 176.499 176.000 -0.331 0.000 0.948 33 Q CA 0.401 56.158 55.803 -0.076 0.000 0.946 33 Q CB 0.859 29.638 28.738 0.068 0.000 1.027 33 Q HN 0.397 nan 8.270 nan 0.000 0.513 34 G N 0.124 108.723 108.800 -0.336 0.000 2.144 34 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 34 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 34 G C -0.675 173.826 174.900 -0.664 0.000 0.988 34 G CA -0.483 44.316 45.100 -0.500 0.000 0.659 34 G HN 0.285 nan 8.290 nan 0.000 0.522 35 Y N 1.468 121.723 120.300 -0.074 0.000 2.376 35 Y HA 0.505 5.056 4.550 0.001 0.000 0.326 35 Y C -0.106 175.788 175.900 -0.010 0.000 0.970 35 Y CA -1.708 56.328 58.100 -0.106 0.000 1.248 35 Y CB 1.137 39.482 38.460 -0.191 0.000 1.117 35 Y HN -0.002 nan 8.280 nan 0.000 0.476 36 D N 4.089 124.566 120.400 0.129 0.000 2.351 36 D HA 0.382 5.022 4.640 0.000 0.000 0.251 36 D C -0.296 176.105 176.300 0.169 0.000 1.137 36 D CA 0.271 54.355 54.000 0.139 0.000 0.879 36 D CB 1.356 42.222 40.800 0.110 0.000 1.181 36 D HN 0.472 nan 8.370 nan 0.000 0.448 37 L N 2.916 124.237 121.223 0.163 0.000 2.333 37 L HA 0.421 4.761 4.340 0.000 0.000 0.263 37 L C -2.204 174.713 176.870 0.079 0.000 1.014 37 L CA -1.992 52.902 54.840 0.090 0.000 0.820 37 L CB 2.338 44.441 42.059 0.074 0.000 1.352 37 L HN 0.151 nan 8.230 nan 0.000 0.421 38 P HA 0.273 nan 4.420 nan 0.000 0.271 38 P C -1.238 176.086 177.300 0.040 0.000 1.216 38 P CA 0.177 63.209 63.100 -0.113 0.000 0.776 38 P CB 0.462 32.026 31.700 -0.226 0.000 0.881 39 F N -1.498 118.394 119.950 -0.096 0.000 2.741 39 F HA 0.626 5.152 4.527 -0.000 0.000 0.311 39 F C 0.023 175.776 175.800 -0.079 0.000 1.149 39 F CA -0.776 57.169 58.000 -0.092 0.000 0.930 39 F CB 0.569 39.522 39.000 -0.078 0.000 1.312 39 F HN 0.276 nan 8.300 nan 0.000 0.450 40 S N -0.160 115.592 115.700 0.086 0.000 4.567 40 S HA 0.054 4.524 4.470 0.000 0.000 0.167 40 S C 1.706 176.385 174.600 0.132 0.000 1.007 40 S CA 0.720 58.918 58.200 -0.003 0.000 1.212 40 S CB -0.538 62.618 63.200 -0.072 0.000 1.741 40 S HN 1.347 nan 8.310 nan 0.000 0.689 41 C N 2.703 122.038 119.300 0.060 0.000 2.435 41 C HA 0.446 4.906 4.460 0.000 0.000 0.279 41 C C 1.526 176.543 174.990 0.046 0.000 1.321 41 C CA 0.940 59.983 59.018 0.042 0.000 1.752 41 C CB -1.728 26.011 27.740 -0.003 0.000 1.959 41 C HN 0.794 nan 8.230 nan 0.000 0.500 42 R N -0.313 120.209 120.500 0.036 0.000 3.758 42 R HA -0.202 4.138 4.340 0.000 0.000 0.299 42 R C 0.558 176.801 176.300 -0.094 0.000 1.182 42 R CA 0.610 56.673 56.100 -0.061 0.000 0.809 42 R CB -1.783 28.459 30.300 -0.098 0.000 1.249 42 R HN 0.885 nan 8.270 nan 0.000 0.497 43 A N -1.039 121.734 122.820 -0.077 0.000 2.661 43 A HA 0.502 4.822 4.320 0.000 0.000 0.278 43 A C 1.139 178.679 177.584 -0.073 0.000 1.090 43 A CA 0.759 52.753 52.037 -0.073 0.000 0.969 43 A CB 0.925 19.910 19.000 -0.025 0.000 1.240 43 A HN 0.809 nan 8.150 nan 0.000 0.578 44 G N -1.180 107.564 108.800 -0.093 0.000 2.147 44 G HA2 0.058 4.018 3.960 0.000 0.000 0.244 44 G HA3 0.058 4.018 3.960 0.000 0.000 0.244 44 G C 0.693 175.600 174.900 0.012 0.000 1.005 44 G CA 0.506 45.569 45.100 -0.062 0.000 0.713 44 G HN 1.779 nan 8.290 nan 0.000 0.515 45 A N -1.089 121.732 122.820 0.002 0.000 2.606 45 A HA 0.687 5.007 4.320 0.000 0.000 0.290 45 A C 1.027 178.619 177.584 0.014 0.000 1.174 45 A CA 1.184 53.266 52.037 0.075 0.000 0.958 45 A CB -0.375 18.663 19.000 0.063 0.000 1.194 45 A HN 2.061 nan 8.150 nan 0.000 0.526 46 C N -2.570 116.587 119.300 -0.237 0.000 3.311 46 C HA 0.822 5.282 4.460 0.000 0.000 0.366 46 C C 1.064 175.425 174.990 -1.049 0.000 1.694 46 C CA 0.360 59.034 59.018 -0.575 0.000 1.244 46 C CB 1.147 28.730 27.740 -0.262 0.000 2.038 46 C HN 0.656 nan 8.230 nan 0.000 0.436 47 S N -1.212 113.941 115.700 -0.913 0.000 2.629 47 S HA 0.138 4.608 4.470 0.000 0.000 0.236 47 S C 0.862 175.308 174.600 -0.258 0.000 1.010 47 S CA 0.720 58.523 58.200 -0.660 0.000 0.981 47 S CB -0.474 62.366 63.200 -0.600 0.000 0.919 47 S HN 0.903 nan 8.310 nan 0.000 0.514 48 T N 2.294 116.717 114.554 -0.218 0.000 2.720 48 T HA -0.144 4.206 4.350 0.000 0.000 0.268 48 T C 1.892 176.537 174.700 -0.093 0.000 1.037 48 T CA 1.740 63.762 62.100 -0.130 0.000 1.144 48 T CB -0.908 67.888 68.868 -0.120 0.000 0.864 48 T HN 0.891 nan 8.240 nan 0.000 0.444 49 C N 1.876 121.131 119.300 -0.075 0.000 2.625 49 C HA 0.784 5.244 4.460 0.000 0.000 0.285 49 C C 1.245 176.216 174.990 -0.031 0.000 1.279 49 C CA -1.769 57.224 59.018 -0.043 0.000 1.698 49 C CB -2.009 25.720 27.740 -0.018 0.000 1.821 49 C HN 0.458 nan 8.230 nan 0.000 0.600 50 A N 0.960 123.770 122.820 -0.018 0.000 2.498 50 A HA 0.556 4.876 4.320 0.000 0.000 0.239 50 A C 0.699 178.340 177.584 0.096 0.000 1.068 50 A CA 0.942 53.014 52.037 0.058 0.000 0.766 50 A CB -0.272 18.787 19.000 0.097 0.000 1.003 50 A HN 1.136 nan 8.150 nan 0.000 0.497 51 G N 0.518 109.394 108.800 0.127 0.000 2.680 51 G HA2 0.583 4.543 3.960 0.000 0.000 0.290 51 G HA3 0.583 4.543 3.960 0.000 0.000 0.290 51 G C -1.080 173.879 174.900 0.098 0.000 1.355 51 G CA -0.659 44.505 45.100 0.107 0.000 0.903 51 G HN 0.751 nan 8.290 nan 0.000 0.474 52 K N 0.884 121.289 120.400 0.009 0.000 2.463 52 K HA 0.435 4.755 4.320 0.000 0.000 0.255 52 K C -0.436 176.095 176.600 -0.116 0.000 0.942 52 K CA -0.640 55.553 56.287 -0.156 0.000 0.814 52 K CB 1.503 33.850 32.500 -0.255 0.000 1.122 52 K HN 0.371 nan 8.250 nan 0.000 0.425 53 L N 4.542 125.688 121.223 -0.128 0.000 2.455 53 L HA 0.012 4.352 4.340 0.000 0.000 0.272 53 L C 1.148 177.966 176.870 -0.086 0.000 1.174 53 L CA -0.248 54.541 54.840 -0.084 0.000 0.869 53 L CB 1.021 43.035 42.059 -0.075 0.000 1.130 53 L HN 0.582 nan 8.230 nan 0.000 0.474 54 V N 1.230 121.109 119.914 -0.058 0.000 2.581 54 V HA 0.052 4.173 4.120 0.000 0.000 0.240 54 V C 0.662 176.731 176.094 -0.042 0.000 1.054 54 V CA 1.091 63.362 62.300 -0.050 0.000 1.076 54 V CB 0.616 32.416 31.823 -0.037 0.000 0.748 54 V HN 0.911 nan 8.190 nan 0.000 0.474 55 S N -1.630 114.047 115.700 -0.037 0.000 2.565 55 S HA 0.731 5.201 4.470 0.000 0.000 0.269 55 S C -0.310 174.268 174.600 -0.037 0.000 1.153 55 S CA -0.062 58.118 58.200 -0.034 0.000 0.835 55 S CB 1.806 64.991 63.200 -0.025 0.000 1.122 55 S HN 1.609 nan 8.310 nan 0.000 0.462 56 G N 0.666 109.440 108.800 -0.043 0.000 2.631 56 G HA2 0.359 4.320 3.960 0.000 0.000 0.504 56 G HA3 0.359 4.320 3.960 0.000 0.000 0.504 56 G C -0.329 174.530 174.900 -0.069 0.000 1.306 56 G CA 0.074 45.136 45.100 -0.063 0.000 0.897 56 G HN 2.302 nan 8.290 nan 0.000 0.520 57 T N -3.043 111.452 114.554 -0.097 0.000 2.887 57 T HA 0.990 5.340 4.350 0.000 0.000 0.292 57 T C 0.039 174.690 174.700 -0.083 0.000 1.087 57 T CA 0.140 62.194 62.100 -0.078 0.000 1.009 57 T CB 1.765 70.589 68.868 -0.074 0.000 1.203 57 T HN 2.412 nan 8.240 nan 0.000 0.518 58 V N -2.055 117.838 119.914 -0.035 0.000 3.188 58 V HA 0.810 4.930 4.120 0.000 0.000 0.305 58 V C -1.935 174.189 176.094 0.049 0.000 1.232 58 V CA -1.052 61.252 62.300 0.008 0.000 1.043 58 V CB 2.000 33.840 31.823 0.028 0.000 1.068 58 V HN 1.041 nan 8.190 nan 0.000 0.439 59 D N 2.017 122.490 120.400 0.121 0.000 2.441 59 D HA 0.410 5.050 4.640 0.000 0.000 0.231 59 D C 0.196 176.604 176.300 0.181 0.000 1.073 59 D CA -0.108 53.991 54.000 0.164 0.000 0.850 59 D CB 1.625 42.558 40.800 0.222 0.000 1.062 59 D HN 0.851 nan 8.370 nan 0.000 0.524 60 Q N 1.794 121.656 119.800 0.103 0.000 2.155 60 Q HA 0.148 4.488 4.340 0.000 0.000 0.273 60 Q C 0.707 176.745 176.000 0.062 0.000 0.857 60 Q CA -0.393 55.445 55.803 0.058 0.000 1.116 60 Q CB 0.301 29.052 28.738 0.021 0.000 1.209 60 Q HN 0.260 nan 8.270 nan 0.000 0.460 61 S N 0.865 116.624 115.700 0.099 0.000 2.440 61 S HA -0.206 4.264 4.470 0.000 0.000 0.240 61 S C 1.593 176.238 174.600 0.074 0.000 1.014 61 S CA 1.214 59.465 58.200 0.085 0.000 0.980 61 S CB -0.159 63.098 63.200 0.094 0.000 0.775 61 S HN 0.441 nan 8.310 nan 0.000 0.499 62 K N 1.127 121.573 120.400 0.077 0.000 2.432 62 K HA 0.024 4.344 4.320 0.000 0.000 0.196 62 K C 0.876 177.486 176.600 0.017 0.000 1.038 62 K CA 0.376 56.695 56.287 0.053 0.000 0.986 62 K CB -0.047 32.489 32.500 0.059 0.000 0.782 62 K HN 0.769 nan 8.250 nan 0.000 0.485 63 Q N -0.046 119.761 119.800 0.011 0.000 2.392 63 Q HA 0.028 4.368 4.340 0.000 0.000 0.262 63 Q C 0.411 176.439 176.000 0.046 0.000 1.003 63 Q CA 0.589 56.404 55.803 0.021 0.000 0.888 63 Q CB 1.439 30.195 28.738 0.030 0.000 1.260 63 Q HN 0.007 nan 8.270 nan 0.000 0.435 64 S N 1.030 116.774 115.700 0.074 0.000 2.679 64 S HA 0.101 4.571 4.470 0.000 0.000 0.258 64 S C 0.871 175.530 174.600 0.098 0.000 1.068 64 S CA -0.240 58.002 58.200 0.069 0.000 1.115 64 S CB -0.410 62.825 63.200 0.058 0.000 1.078 64 S HN 0.596 nan 8.310 nan 0.000 0.603 65 F N 3.108 123.047 119.950 -0.018 0.000 2.149 65 F HA 0.433 4.960 4.527 -0.001 0.000 0.294 65 F C 0.496 176.277 175.800 -0.033 0.000 1.095 65 F CA 0.451 58.438 58.000 -0.023 0.000 1.276 65 F CB -0.091 38.897 39.000 -0.020 0.000 1.023 65 F HN 0.053 nan 8.300 nan 0.000 0.480 66 L N 1.615 122.907 121.223 0.115 0.000 2.417 66 L HA 0.181 4.521 4.340 0.000 0.000 0.268 66 L C -0.178 176.649 176.870 -0.072 0.000 1.158 66 L CA -0.857 53.980 54.840 -0.005 0.000 0.819 66 L CB 0.283 42.413 42.059 0.118 0.000 1.112 66 L HN 0.206 nan 8.230 nan 0.000 0.458 67 D N -0.460 119.873 120.400 -0.111 0.000 2.466 67 D HA 0.086 4.726 4.640 0.000 0.000 0.262 67 D C 0.348 176.630 176.300 -0.030 0.000 1.177 67 D CA -0.597 53.352 54.000 -0.085 0.000 1.035 67 D CB 0.599 41.331 40.800 -0.113 0.000 1.105 67 D HN 0.353 nan 8.370 nan 0.000 0.551 68 D N -0.679 119.707 120.400 -0.023 0.000 2.123 68 D HA -0.147 4.493 4.640 0.000 0.000 0.196 68 D C 1.193 177.498 176.300 0.009 0.000 0.992 68 D CA 1.084 55.082 54.000 -0.003 0.000 0.833 68 D CB -0.118 40.679 40.800 -0.006 0.000 0.954 68 D HN 0.419 nan 8.370 nan 0.000 0.455 69 D N 0.308 120.708 120.400 0.001 0.000 2.178 69 D HA -0.096 4.544 4.640 0.000 0.000 0.202 69 D C 2.044 178.375 176.300 0.052 0.000 0.974 69 D CA 0.655 54.663 54.000 0.015 0.000 0.841 69 D CB -0.058 40.740 40.800 -0.004 0.000 0.953 69 D HN 0.369 nan 8.370 nan 0.000 0.478 70 Q N 0.043 119.874 119.800 0.052 0.000 2.172 70 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 70 Q C 2.360 178.497 176.000 0.227 0.000 0.964 70 Q CA 0.489 56.379 55.803 0.144 0.000 0.855 70 Q CB 0.270 29.031 28.738 0.037 0.000 0.918 70 Q HN 0.302 nan 8.270 nan 0.000 0.444 71 I N 0.788 121.430 120.570 0.120 0.000 2.202 71 I HA -0.239 3.931 4.170 0.000 0.000 0.242 71 I C 2.160 178.313 176.117 0.061 0.000 1.091 71 I CA 1.125 62.481 61.300 0.094 0.000 1.368 71 I CB -0.115 37.920 38.000 0.058 0.000 1.058 71 I HN 0.230 nan 8.210 nan 0.000 0.410 72 E N 0.736 120.965 120.200 0.047 0.000 2.160 72 E HA -0.229 4.121 4.350 0.000 0.000 0.195 72 E C 2.080 178.690 176.600 0.016 0.000 0.991 72 E CA 1.260 57.674 56.400 0.025 0.000 0.810 72 E CB -0.109 29.604 29.700 0.021 0.000 0.742 72 E HN 0.494 nan 8.360 nan 0.000 0.466 73 A N -0.082 122.768 122.820 0.050 0.000 2.239 73 A HA 0.123 4.444 4.320 0.000 0.000 0.209 73 A C 1.692 179.194 177.584 -0.136 0.000 1.171 73 A CA 1.101 53.150 52.037 0.019 0.000 0.768 73 A CB -0.250 18.843 19.000 0.154 0.000 0.790 73 A HN 0.372 nan 8.150 nan 0.000 0.478 74 G N -2.833 105.903 108.800 -0.108 0.000 2.176 74 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 74 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 74 G C -0.022 174.725 174.900 -0.255 0.000 0.986 74 G CA 0.098 45.084 45.100 -0.191 0.000 0.643 74 G HN 0.395 nan 8.290 nan 0.000 0.522 75 Y N -0.134 120.178 120.300 0.020 0.000 2.346 75 Y HA 0.523 5.072 4.550 -0.000 0.000 0.330 75 Y C 0.817 176.734 175.900 0.028 0.000 1.178 75 Y CA -0.222 57.897 58.100 0.030 0.000 1.331 75 Y CB 1.477 39.964 38.460 0.045 0.000 1.253 75 Y HN 0.082 nan 8.280 nan 0.000 0.529 76 V N 4.416 124.427 119.914 0.163 0.000 2.841 76 V HA 0.313 4.434 4.120 0.000 0.000 0.310 76 V C -0.666 175.472 176.094 0.074 0.000 1.090 76 V CA -1.199 61.156 62.300 0.091 0.000 0.930 76 V CB 2.301 34.149 31.823 0.042 0.000 1.014 76 V HN 0.521 nan 8.190 nan 0.000 0.425 77 L N 3.968 125.210 121.223 0.031 0.000 2.270 77 L HA 0.245 4.585 4.340 0.000 0.000 0.286 77 L C 1.780 178.610 176.870 -0.067 0.000 1.059 77 L CA -0.124 54.704 54.840 -0.020 0.000 0.839 77 L CB 1.370 43.408 42.059 -0.035 0.000 1.221 77 L HN 0.991 nan 8.230 nan 0.000 0.431 78 T N -2.706 111.818 114.554 -0.050 0.000 2.849 78 T HA -0.213 4.137 4.350 0.000 0.000 0.270 78 T C 1.808 176.425 174.700 -0.139 0.000 1.066 78 T CA 1.249 63.313 62.100 -0.060 0.000 1.130 78 T CB -0.504 68.356 68.868 -0.015 0.000 0.864 78 T HN 0.832 nan 8.240 nan 0.000 0.481 79 C N 1.618 120.802 119.300 -0.192 0.000 2.437 79 C HA 0.332 4.792 4.460 0.000 0.000 0.283 79 C C 1.927 176.486 174.990 -0.719 0.000 1.424 79 C CA -0.004 58.823 59.018 -0.317 0.000 1.782 79 C CB -1.658 25.941 27.740 -0.235 0.000 1.833 79 C HN 0.607 nan 8.230 nan 0.000 0.532 80 V N -2.299 117.187 119.914 -0.713 0.000 3.017 80 V HA 0.713 4.833 4.120 0.000 0.000 0.354 80 V C 0.369 176.120 176.094 -0.572 0.000 1.389 80 V CA 0.239 61.860 62.300 -1.132 0.000 1.163 80 V CB -1.013 30.456 31.823 -0.591 0.000 1.178 80 V HN 0.589 nan 8.190 nan 0.000 0.547 81 A N 0.297 122.935 122.820 -0.303 0.000 2.288 81 A HA 0.863 5.183 4.320 0.000 0.000 0.320 81 A C -1.215 176.381 177.584 0.020 0.000 1.217 81 A CA -0.470 51.521 52.037 -0.076 0.000 0.840 81 A CB 0.729 19.713 19.000 -0.027 0.000 1.179 81 A HN 0.413 nan 8.150 nan 0.000 0.504 82 Y N 3.163 123.592 120.300 0.215 0.000 2.330 82 Y HA 0.448 4.997 4.550 -0.000 0.000 0.336 82 Y C -2.004 173.945 175.900 0.081 0.000 1.036 82 Y CA -2.544 55.651 58.100 0.159 0.000 1.125 82 Y CB 1.292 39.820 38.460 0.113 0.000 1.194 82 Y HN 0.489 nan 8.280 nan 0.000 0.469 83 P HA 0.097 nan 4.420 nan 0.000 0.275 83 P C 0.304 177.526 177.300 -0.130 0.000 1.228 83 P CA -0.217 62.914 63.100 0.051 0.000 0.786 83 P CB 1.104 32.873 31.700 0.115 0.000 0.927 84 T N -2.383 111.946 114.554 -0.375 0.000 3.091 84 T HA 0.353 4.704 4.350 0.000 0.000 0.277 84 T C 0.420 174.595 174.700 -0.875 0.000 0.996 84 T CA -0.079 61.737 62.100 -0.473 0.000 0.897 84 T CB -0.414 68.358 68.868 -0.160 0.000 1.109 84 T HN 0.631 nan 8.240 nan 0.000 0.534 85 S N -0.286 114.698 115.700 -1.194 0.000 2.683 85 S HA 0.474 4.944 4.470 0.000 0.000 0.269 85 S C -2.241 172.035 174.600 -0.540 0.000 1.165 85 S CA -0.924 56.769 58.200 -0.845 0.000 0.840 85 S CB 0.718 63.728 63.200 -0.317 0.000 1.169 85 S HN -0.010 nan 8.310 nan 0.000 0.490 86 D N 0.418 120.758 120.400 -0.100 0.000 2.382 86 D HA 0.614 5.254 4.640 0.000 0.000 0.245 86 D C -0.546 175.742 176.300 -0.021 0.000 1.120 86 D CA 0.220 54.253 54.000 0.055 0.000 0.890 86 D CB 1.407 42.265 40.800 0.097 0.000 1.201 86 D HN 0.485 nan 8.370 nan 0.000 0.433 87 V N 1.949 121.868 119.914 0.009 0.000 2.876 87 V HA 0.390 4.510 4.120 0.000 0.000 0.312 87 V C -0.353 175.744 176.094 0.004 0.000 1.085 87 V CA -0.830 61.464 62.300 -0.010 0.000 0.945 87 V CB 2.546 34.362 31.823 -0.012 0.000 1.017 87 V HN 0.232 nan 8.190 nan 0.000 0.428 88 V N 5.180 125.089 119.914 -0.008 0.000 2.409 88 V HA 0.609 4.729 4.120 0.000 0.000 0.291 88 V C -0.494 175.591 176.094 -0.014 0.000 1.020 88 V CA -0.410 61.885 62.300 -0.009 0.000 0.848 88 V CB 1.587 33.401 31.823 -0.015 0.000 0.990 88 V HN 0.710 nan 8.190 nan 0.000 0.430 89 I N 3.574 124.140 120.570 -0.006 0.000 2.686 89 I HA 0.500 4.670 4.170 0.000 0.000 0.295 89 I C -0.575 175.546 176.117 0.006 0.000 1.114 89 I CA -0.465 60.832 61.300 -0.004 0.000 1.038 89 I CB 2.524 40.529 38.000 0.007 0.000 1.238 89 I HN 0.608 nan 8.210 nan 0.000 0.420 90 Q N 4.798 124.602 119.800 0.006 0.000 2.274 90 Q HA 0.353 4.693 4.340 0.000 0.000 0.256 90 Q C -0.332 175.714 176.000 0.076 0.000 0.927 90 Q CA -0.510 55.310 55.803 0.029 0.000 0.939 90 Q CB 1.564 30.311 28.738 0.015 0.000 1.201 90 Q HN 0.711 nan 8.270 nan 0.000 0.426 91 T N -1.310 113.322 114.554 0.130 0.000 2.897 91 T HA 0.266 4.616 4.350 0.000 0.000 0.278 91 T C -0.165 174.724 174.700 0.315 0.000 0.981 91 T CA -0.638 61.586 62.100 0.206 0.000 0.973 91 T CB 0.496 69.542 68.868 0.297 0.000 1.092 91 T HN 0.822 nan 8.240 nan 0.000 0.543 92 H N -0.757 118.346 119.070 0.055 0.000 2.692 92 H HA -0.068 4.487 4.556 -0.000 0.000 0.316 92 H C 0.173 175.538 175.328 0.062 0.000 1.176 92 H CA 0.566 56.643 56.048 0.048 0.000 1.142 92 H CB -1.447 28.337 29.762 0.037 0.000 1.475 92 H HN 0.417 nan 8.280 nan 0.000 0.423 93 K N 0.285 120.789 120.400 0.173 0.000 2.397 93 K HA 0.063 4.383 4.320 0.000 0.000 0.202 93 K C 1.752 178.456 176.600 0.173 0.000 1.022 93 K CA 0.455 56.858 56.287 0.194 0.000 1.141 93 K CB 0.512 33.170 32.500 0.263 0.000 0.857 93 K HN 0.672 nan 8.250 nan 0.000 0.514 94 E N 2.006 122.275 120.200 0.114 0.000 2.070 94 E HA -0.242 4.108 4.350 0.000 0.000 0.197 94 E C 1.005 177.699 176.600 0.155 0.000 1.004 94 E CA 1.611 58.072 56.400 0.103 0.000 0.805 94 E CB 0.140 29.857 29.700 0.028 0.000 0.744 94 E HN 0.307 nan 8.360 nan 0.000 0.451 95 E N -0.012 120.244 120.200 0.092 0.000 2.331 95 E HA -0.195 4.155 4.350 0.000 0.000 0.199 95 E C 1.342 178.048 176.600 0.177 0.000 1.008 95 E CA 1.136 57.582 56.400 0.077 0.000 0.843 95 E CB 0.014 29.736 29.700 0.037 0.000 0.761 95 E HN 0.315 nan 8.360 nan 0.000 0.507 96 D N -0.320 120.179 120.400 0.166 0.000 2.269 96 D HA -0.061 4.579 4.640 0.000 0.000 0.208 96 D C 1.508 177.829 176.300 0.034 0.000 0.963 96 D CA 0.492 54.573 54.000 0.136 0.000 0.864 96 D CB 0.146 41.079 40.800 0.222 0.000 0.936 96 D HN 0.170 nan 8.370 nan 0.000 0.505 97 L N -0.434 120.806 121.223 0.030 0.000 2.109 97 L HA -0.075 4.266 4.340 0.000 0.000 0.207 97 L C 0.359 177.051 176.870 -0.296 0.000 1.086 97 L CA 0.696 55.370 54.840 -0.277 0.000 0.760 97 L CB -0.153 41.649 42.059 -0.428 0.000 0.910 97 L HN 0.034 nan 8.230 nan 0.000 0.437 98 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 98 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 98 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 98 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758