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 1ltt_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.233 nan 4.420 nan 0.000 0.269 2 P C 0.058 177.364 177.300 0.011 0.000 1.205 2 P CA 0.288 63.397 63.100 0.016 0.000 0.780 2 P CB 0.333 32.051 31.700 0.030 0.000 0.858 3 Q N -0.789 119.014 119.800 0.005 0.000 2.185 3 Q HA 0.140 4.481 4.340 0.003 0.000 0.234 3 Q C 0.128 176.127 176.000 -0.001 0.000 0.819 3 Q CA 0.175 55.980 55.803 0.002 0.000 0.961 3 Q CB 0.768 29.506 28.738 -0.000 0.000 1.140 3 Q HN 0.696 nan 8.270 nan 0.000 0.492 4 T N -3.659 110.894 114.554 -0.002 0.000 2.841 4 T HA 0.388 4.740 4.350 0.003 0.000 0.296 4 T C 0.560 175.255 174.700 -0.009 0.000 1.166 4 T CA -0.802 61.293 62.100 -0.008 0.000 1.007 4 T CB 1.073 69.934 68.868 -0.011 0.000 1.253 4 T HN 0.065 nan 8.240 nan 0.000 0.511 5 I N 0.671 121.230 120.570 -0.019 0.000 2.394 5 I HA -0.144 4.028 4.170 0.003 0.000 0.251 5 I C 2.121 178.222 176.117 -0.027 0.000 1.136 5 I CA 1.619 62.902 61.300 -0.029 0.000 1.425 5 I CB -0.249 37.724 38.000 -0.045 0.000 1.079 5 I HN 0.871 nan 8.210 nan 0.000 0.425 6 T N 0.091 114.630 114.554 -0.025 0.000 2.708 6 T HA -0.260 4.091 4.350 0.003 0.000 0.266 6 T C 1.690 176.385 174.700 -0.009 0.000 1.037 6 T CA 1.788 63.873 62.100 -0.024 0.000 1.146 6 T CB -0.309 68.543 68.868 -0.026 0.000 0.865 6 T HN 0.513 nan 8.240 nan 0.000 0.435 7 E N 0.691 120.888 120.200 -0.004 0.000 2.110 7 E HA -0.088 4.264 4.350 0.003 0.000 0.193 7 E C 2.138 178.750 176.600 0.020 0.000 0.988 7 E CA 0.714 57.115 56.400 0.003 0.000 0.804 7 E CB -0.216 29.484 29.700 -0.000 0.000 0.745 7 E HN 0.468 nan 8.360 nan 0.000 0.458 8 L N -0.142 121.102 121.223 0.035 0.000 2.131 8 L HA -0.070 4.271 4.340 0.003 0.000 0.206 8 L C 2.487 179.450 176.870 0.155 0.000 1.087 8 L CA 0.839 55.734 54.840 0.093 0.000 0.767 8 L CB -0.231 41.871 42.059 0.073 0.000 0.917 8 L HN 0.362 nan 8.230 nan 0.000 0.441 9 c N -0.477 118.162 118.600 0.064 0.000 2.425 9 c HA -0.124 4.448 4.570 0.003 0.000 0.277 9 c C 2.957 177.110 174.090 0.106 0.000 1.280 9 c CA 1.403 57.759 56.329 0.045 0.000 1.744 9 c CB -0.744 41.741 42.510 -0.042 0.000 1.989 9 c HN 0.633 nan 8.230 nan 0.000 0.491 10 S N 0.460 116.193 115.700 0.055 0.000 2.500 10 S HA -0.121 4.350 4.470 0.003 0.000 0.239 10 S C 1.273 175.877 174.600 0.007 0.000 0.989 10 S CA 0.936 59.154 58.200 0.030 0.000 0.951 10 S CB -0.466 62.736 63.200 0.002 0.000 0.759 10 S HN 0.742 nan 8.310 nan 0.000 0.523 11 E N -0.191 119.999 120.200 -0.016 0.000 2.494 11 E HA 0.074 4.426 4.350 0.003 0.000 0.193 11 E C -0.835 175.492 176.600 -0.455 0.000 1.074 11 E CA 0.270 56.521 56.400 -0.248 0.000 0.867 11 E CB 0.147 29.607 29.700 -0.399 0.000 0.924 11 E HN 0.539 nan 8.360 nan 0.000 0.502 12 Y N -0.030 120.289 120.300 0.033 0.000 2.499 12 Y HA 0.360 4.911 4.550 0.002 0.000 0.347 12 Y C 0.283 176.236 175.900 0.088 0.000 0.987 12 Y CA -1.165 56.987 58.100 0.086 0.000 1.044 12 Y CB 1.277 39.805 38.460 0.113 0.000 1.245 12 Y HN -0.267 nan 8.280 nan 0.000 0.461 13 R N 1.391 122.045 120.500 0.256 0.000 2.390 13 R HA 0.249 4.591 4.340 0.003 0.000 0.291 13 R C -0.431 176.030 176.300 0.269 0.000 1.070 13 R CA -0.238 55.978 56.100 0.192 0.000 1.014 13 R CB 0.135 30.518 30.300 0.137 0.000 1.007 13 R HN 0.915 nan 8.270 nan 0.000 0.466 14 N N -0.854 117.968 118.700 0.204 0.000 2.920 14 N HA -0.165 4.577 4.740 0.003 0.000 0.247 14 N C -1.005 174.647 175.510 0.236 0.000 1.123 14 N CA 1.033 54.218 53.050 0.225 0.000 0.711 14 N CB -0.951 37.696 38.487 0.268 0.000 1.065 14 N HN 0.790 nan 8.380 nan 0.000 0.554 15 T N -3.010 111.621 114.554 0.128 0.000 2.926 15 T HA 0.723 5.075 4.350 0.003 0.000 0.289 15 T C -0.569 174.142 174.700 0.018 0.000 1.054 15 T CA -0.728 61.379 62.100 0.010 0.000 1.015 15 T CB 3.150 71.957 68.868 -0.102 0.000 1.167 15 T HN 0.221 nan 8.240 nan 0.000 0.526 16 Q N 0.069 119.864 119.800 -0.007 0.000 2.527 16 Q HA 0.456 4.798 4.340 0.003 0.000 0.280 16 Q C -1.969 174.000 176.000 -0.052 0.000 0.977 16 Q CA -0.930 54.854 55.803 -0.031 0.000 0.837 16 Q CB 2.090 30.820 28.738 -0.013 0.000 1.454 16 Q HN 0.652 nan 8.270 nan 0.000 0.387 17 I N 2.973 123.476 120.570 -0.112 0.000 2.353 17 I HA 0.291 4.462 4.170 0.003 0.000 0.293 17 I C -0.845 175.156 176.117 -0.194 0.000 0.992 17 I CA -0.223 61.016 61.300 -0.101 0.000 1.268 17 I CB 0.581 38.525 38.000 -0.093 0.000 1.387 17 I HN 0.620 nan 8.210 nan 0.000 0.478 18 Y N 3.778 124.009 120.300 -0.115 0.000 2.331 18 Y HA 0.265 4.816 4.550 0.002 0.000 0.338 18 Y C 0.699 176.512 175.900 -0.145 0.000 0.992 18 Y CA -0.391 57.648 58.100 -0.102 0.000 1.121 18 Y CB 1.588 39.976 38.460 -0.120 0.000 1.184 18 Y HN 0.412 nan 8.280 nan 0.000 0.469 19 T N 5.567 120.111 114.554 -0.017 0.000 2.728 19 T HA 0.231 4.582 4.350 0.003 0.000 0.296 19 T C 1.051 175.712 174.700 -0.063 0.000 0.940 19 T CA -0.283 61.788 62.100 -0.049 0.000 1.013 19 T CB 0.531 69.370 68.868 -0.048 0.000 0.912 19 T HN 0.465 nan 8.240 nan 0.000 0.484 20 I N 2.525 123.014 120.570 -0.134 0.000 2.499 20 I HA 0.104 4.276 4.170 0.003 0.000 0.243 20 I C 1.367 177.405 176.117 -0.133 0.000 1.085 20 I CA 0.493 61.647 61.300 -0.244 0.000 1.422 20 I CB -1.274 36.439 38.000 -0.478 0.000 1.165 20 I HN 0.705 nan 8.210 nan 0.000 0.440 21 N N 2.389 121.038 118.700 -0.084 0.000 2.688 21 N HA -0.232 4.510 4.740 0.003 0.000 0.258 21 N C -0.792 174.720 175.510 0.004 0.000 1.016 21 N CA 0.817 53.850 53.050 -0.029 0.000 0.747 21 N CB -0.682 37.791 38.487 -0.023 0.000 0.895 21 N HN 0.552 nan 8.380 nan 0.000 0.543 22 D N -1.085 119.337 120.400 0.036 0.000 2.694 22 D HA 0.298 4.940 4.640 0.003 0.000 0.260 22 D C -1.095 175.335 176.300 0.218 0.000 1.250 22 D CA -0.562 53.507 54.000 0.115 0.000 0.763 22 D CB 0.748 41.635 40.800 0.145 0.000 1.311 22 D HN 0.394 nan 8.370 nan 0.000 0.420 23 K N 0.860 121.385 120.400 0.208 0.000 2.090 23 K HA 0.613 4.934 4.320 0.003 0.000 0.249 23 K C 0.010 176.754 176.600 0.241 0.000 0.995 23 K CA -0.733 55.666 56.287 0.187 0.000 0.914 23 K CB 1.058 33.597 32.500 0.066 0.000 1.057 23 K HN 0.368 nan 8.250 nan 0.000 0.462 24 I N 2.728 123.358 120.570 0.099 0.000 2.556 24 I HA -0.071 4.101 4.170 0.003 0.000 0.284 24 I C 1.095 177.225 176.117 0.023 0.000 1.114 24 I CA -0.338 60.869 61.300 -0.154 0.000 1.418 24 I CB 0.808 38.792 38.000 -0.026 0.000 1.394 24 I HN 0.673 nan 8.210 nan 0.000 0.552 25 L N 5.892 127.081 121.223 -0.056 0.000 2.127 25 L HA 0.089 4.431 4.340 0.003 0.000 0.203 25 L C 0.925 177.886 176.870 0.152 0.000 1.080 25 L CA 1.210 56.094 54.840 0.074 0.000 0.768 25 L CB 0.072 42.155 42.059 0.040 0.000 0.924 25 L HN 0.765 nan 8.230 nan 0.000 0.444 26 S N -2.158 113.545 115.700 0.005 0.000 2.564 26 S HA 0.469 4.941 4.470 0.003 0.000 0.274 26 S C -1.248 173.202 174.600 -0.250 0.000 1.124 26 S CA -0.617 57.521 58.200 -0.104 0.000 0.869 26 S CB 1.393 64.545 63.200 -0.079 0.000 1.105 26 S HN 0.168 nan 8.310 nan 0.000 0.472 27 Y N 1.054 120.981 120.300 -0.622 0.000 2.391 27 Y HA 0.669 5.220 4.550 0.003 0.000 0.341 27 Y C -1.006 174.700 175.900 -0.322 0.000 0.965 27 Y CA -0.205 57.590 58.100 -0.509 0.000 1.067 27 Y CB 2.224 40.199 38.460 -0.808 0.000 1.199 27 Y HN 0.852 nan 8.280 nan 0.000 0.450 28 T N 6.356 120.505 114.554 -0.674 0.000 2.848 28 T HA 0.307 4.658 4.350 0.003 0.000 0.285 28 T C -1.483 172.831 174.700 -0.644 0.000 0.995 28 T CA -0.788 61.023 62.100 -0.482 0.000 0.970 28 T CB 1.376 70.081 68.868 -0.272 0.000 0.976 28 T HN 0.704 nan 8.240 nan 0.000 0.441 29 E N 1.784 121.713 120.200 -0.451 0.000 2.248 29 E HA 0.612 4.964 4.350 0.003 0.000 0.267 29 E C -1.306 175.205 176.600 -0.148 0.000 0.877 29 E CA -0.645 55.562 56.400 -0.322 0.000 0.759 29 E CB 1.628 31.213 29.700 -0.191 0.000 1.182 29 E HN 0.530 nan 8.360 nan 0.000 0.418 30 S N 3.806 119.442 115.700 -0.106 0.000 2.538 30 S HA 0.402 4.874 4.470 0.003 0.000 0.288 30 S C -0.003 174.573 174.600 -0.040 0.000 1.108 30 S CA -0.670 57.490 58.200 -0.067 0.000 0.971 30 S CB 0.975 64.133 63.200 -0.070 0.000 1.041 30 S HN 0.664 nan 8.310 nan 0.000 0.483 31 M N 3.340 122.924 119.600 -0.027 0.000 2.412 31 M HA 0.607 5.088 4.480 0.003 0.000 0.315 31 M C 0.353 176.644 176.300 -0.015 0.000 1.092 31 M CA -0.582 54.708 55.300 -0.016 0.000 0.974 31 M CB 0.396 32.991 32.600 -0.008 0.000 1.437 31 M HN 0.483 nan 8.290 nan 0.000 0.524 32 A N 1.717 124.525 122.820 -0.020 0.000 2.477 32 A HA 0.583 4.905 4.320 0.003 0.000 0.246 32 A C 0.890 178.465 177.584 -0.015 0.000 1.078 32 A CA 0.070 52.097 52.037 -0.017 0.000 0.770 32 A CB -0.283 18.704 19.000 -0.021 0.000 1.011 32 A HN 0.626 nan 8.150 nan 0.000 0.494 33 G N 1.437 110.231 108.800 -0.011 0.000 2.178 33 G HA2 0.337 4.299 3.960 0.003 0.000 0.244 33 G HA3 0.337 4.299 3.960 0.003 0.000 0.244 33 G C 0.582 175.476 174.900 -0.010 0.000 1.213 33 G CA 0.276 45.370 45.100 -0.009 0.000 0.912 33 G HN 0.952 nan 8.290 nan 0.000 0.474 34 K N 0.567 120.962 120.400 -0.008 0.000 3.547 34 K HA -0.190 4.131 4.320 0.003 0.000 0.309 34 K C 0.863 177.457 176.600 -0.009 0.000 1.324 34 K CA 1.602 57.884 56.287 -0.007 0.000 0.988 34 K CB -1.073 31.422 32.500 -0.008 0.000 1.261 34 K HN 0.726 nan 8.250 nan 0.000 0.444 35 R N 0.998 121.490 120.500 -0.013 0.000 2.711 35 R HA 0.093 4.435 4.340 0.003 0.000 0.350 35 R C -0.926 175.360 176.300 -0.023 0.000 1.146 35 R CA -0.289 55.800 56.100 -0.018 0.000 1.190 35 R CB 0.612 30.898 30.300 -0.023 0.000 1.312 35 R HN 0.024 nan 8.270 nan 0.000 0.635 36 E N 2.482 122.671 120.200 -0.018 0.000 1.861 36 E HA 0.130 4.482 4.350 0.003 0.000 0.263 36 E C 0.123 176.709 176.600 -0.024 0.000 1.137 36 E CA 0.163 56.551 56.400 -0.021 0.000 0.944 36 E CB 0.343 30.036 29.700 -0.013 0.000 1.092 36 E HN 0.326 nan 8.360 nan 0.000 0.420 37 M N -1.154 118.422 119.600 -0.040 0.000 2.704 37 M HA 0.729 5.210 4.480 0.003 0.000 0.284 37 M C -1.040 175.207 176.300 -0.089 0.000 1.275 37 M CA -1.318 53.954 55.300 -0.045 0.000 0.811 37 M CB 1.605 34.184 32.600 -0.035 0.000 1.741 37 M HN -0.058 nan 8.290 nan 0.000 0.458 38 V N 1.437 121.294 119.914 -0.095 0.000 2.769 38 V HA 0.665 4.787 4.120 0.003 0.000 0.312 38 V C -0.858 175.143 176.094 -0.155 0.000 1.061 38 V CA -0.602 61.582 62.300 -0.194 0.000 0.931 38 V CB 2.296 34.029 31.823 -0.150 0.000 1.010 38 V HN 0.729 nan 8.190 nan 0.000 0.433 39 I N 5.368 125.801 120.570 -0.228 0.000 2.499 39 I HA 0.576 4.747 4.170 0.003 0.000 0.288 39 I C -0.613 175.407 176.117 -0.161 0.000 1.048 39 I CA -0.530 60.686 61.300 -0.140 0.000 1.062 39 I CB 1.879 39.798 38.000 -0.135 0.000 1.238 39 I HN 0.561 nan 8.210 nan 0.000 0.426 40 I N 1.656 122.188 120.570 -0.062 0.000 2.740 40 I HA 0.795 4.967 4.170 0.003 0.000 0.303 40 I C -0.688 175.358 176.117 -0.118 0.000 1.044 40 I CA -0.392 60.849 61.300 -0.098 0.000 1.064 40 I CB 2.417 40.385 38.000 -0.053 0.000 1.249 40 I HN 0.349 nan 8.210 nan 0.000 0.433 41 T N 3.119 117.526 114.554 -0.246 0.000 2.909 41 T HA 0.641 4.993 4.350 0.003 0.000 0.299 41 T C -0.974 173.510 174.700 -0.360 0.000 1.073 41 T CA -0.273 61.718 62.100 -0.181 0.000 0.999 41 T CB 1.542 70.349 68.868 -0.102 0.000 1.098 41 T HN 0.396 nan 8.240 nan 0.000 0.477 42 F N 0.870 120.867 119.950 0.079 0.000 2.594 42 F HA 0.554 5.082 4.527 0.003 0.000 0.335 42 F C 1.431 177.269 175.800 0.063 0.000 1.058 42 F CA -1.105 56.953 58.000 0.096 0.000 0.981 42 F CB 1.194 40.271 39.000 0.128 0.000 1.289 42 F HN 0.370 nan 8.300 nan 0.000 0.490 43 K N 0.512 121.073 120.400 0.268 0.000 2.211 43 K HA -0.104 4.218 4.320 0.003 0.000 0.203 43 K C 1.902 178.584 176.600 0.136 0.000 1.050 43 K CA 1.622 58.002 56.287 0.155 0.000 0.945 43 K CB -0.478 32.103 32.500 0.134 0.000 0.732 43 K HN 0.590 nan 8.250 nan 0.000 0.451 44 S N -1.412 114.389 115.700 0.169 0.000 2.500 44 S HA -0.009 4.462 4.470 0.003 0.000 0.239 44 S C 1.572 176.229 174.600 0.095 0.000 0.989 44 S CA 1.006 59.278 58.200 0.121 0.000 0.951 44 S CB -0.507 62.767 63.200 0.124 0.000 0.759 44 S HN 0.488 nan 8.310 nan 0.000 0.523 45 G N 0.385 109.243 108.800 0.097 0.000 2.217 45 G HA2 -0.211 3.750 3.960 0.003 0.000 0.246 45 G HA3 -0.211 3.750 3.960 0.003 0.000 0.246 45 G C -0.187 174.718 174.900 0.009 0.000 0.990 45 G CA 0.068 45.194 45.100 0.043 0.000 0.627 45 G HN 0.543 nan 8.290 nan 0.000 0.522 46 E N 1.457 121.679 120.200 0.037 0.000 2.360 46 E HA 0.449 4.801 4.350 0.003 0.000 0.269 46 E C -0.114 176.334 176.600 -0.254 0.000 1.022 46 E CA 0.476 56.778 56.400 -0.163 0.000 0.887 46 E CB 1.041 30.653 29.700 -0.146 0.000 0.990 46 E HN 0.262 nan 8.360 nan 0.000 0.426 47 T N 3.174 117.377 114.554 -0.584 0.000 2.829 47 T HA 0.588 4.940 4.350 0.003 0.000 0.280 47 T C -0.544 173.704 174.700 -0.753 0.000 0.999 47 T CA -0.505 61.338 62.100 -0.429 0.000 0.983 47 T CB 0.369 69.085 68.868 -0.253 0.000 0.968 47 T HN 0.180 nan 8.240 nan 0.000 0.446 48 F N 1.566 121.517 119.950 0.002 0.000 2.588 48 F HA 0.567 5.096 4.527 0.002 0.000 0.314 48 F C 0.160 175.959 175.800 -0.002 0.000 1.069 48 F CA -1.063 56.937 58.000 0.001 0.000 0.931 48 F CB 2.106 41.128 39.000 0.037 0.000 1.260 48 F HN 0.509 nan 8.300 nan 0.000 0.465 49 Q N 0.174 120.090 119.800 0.193 0.000 2.399 49 Q HA 0.841 5.182 4.340 0.003 0.000 0.276 49 Q C -1.961 174.115 176.000 0.128 0.000 1.098 49 Q CA -1.155 54.712 55.803 0.106 0.000 0.827 49 Q CB 2.531 31.304 28.738 0.058 0.000 1.386 49 Q HN 0.407 nan 8.270 nan 0.000 0.443 50 V N 1.827 121.788 119.914 0.079 0.000 2.370 50 V HA 0.233 4.354 4.120 0.003 0.000 0.283 50 V C -0.133 175.998 176.094 0.063 0.000 1.023 50 V CA -0.547 61.802 62.300 0.082 0.000 0.857 50 V CB 1.181 33.033 31.823 0.049 0.000 0.985 50 V HN 0.770 nan 8.190 nan 0.000 0.443 51 E N 2.416 122.671 120.200 0.091 0.000 2.392 51 E HA 0.296 4.648 4.350 0.003 0.000 0.256 51 E C -0.531 176.105 176.600 0.061 0.000 1.145 51 E CA -0.544 55.908 56.400 0.088 0.000 0.929 51 E CB 1.300 31.086 29.700 0.145 0.000 0.998 51 E HN 0.473 nan 8.360 nan 0.000 0.442 52 V N 3.447 123.395 119.914 0.057 0.000 2.655 52 V HA 0.026 4.147 4.120 0.003 0.000 0.300 52 V C -2.022 174.126 176.094 0.091 0.000 1.044 52 V CA -1.160 61.164 62.300 0.041 0.000 1.095 52 V CB 0.159 31.998 31.823 0.026 0.000 0.952 52 V HN 0.611 nan 8.190 nan 0.000 0.485 53 P HA 0.362 nan 4.420 nan 0.000 0.265 53 P C 0.214 177.617 177.300 0.172 0.000 1.187 53 P CA 0.627 63.790 63.100 0.104 0.000 0.766 53 P CB 0.516 32.222 31.700 0.010 0.000 0.820 54 G N -0.073 108.898 108.800 0.286 0.000 2.495 54 G HA2 0.236 4.198 3.960 0.003 0.000 0.294 54 G HA3 0.236 4.198 3.960 0.003 0.000 0.294 54 G C 0.559 175.465 174.900 0.010 0.000 1.397 54 G CA -0.432 44.715 45.100 0.078 0.000 0.790 54 G HN 0.207 nan 8.290 nan 0.000 0.486 55 S N -0.365 115.304 115.700 -0.050 0.000 2.440 55 S HA -0.187 4.285 4.470 0.003 0.000 0.240 55 S C 2.079 176.593 174.600 -0.143 0.000 1.014 55 S CA 2.206 60.364 58.200 -0.071 0.000 0.980 55 S CB -0.179 62.985 63.200 -0.061 0.000 0.775 55 S HN 0.607 nan 8.310 nan 0.000 0.499 56 Q N 0.349 119.970 119.800 -0.299 0.000 2.515 56 Q HA 0.097 4.438 4.340 0.003 0.000 0.212 56 Q C -0.180 175.560 176.000 -0.434 0.000 0.970 56 Q CA 0.772 56.336 55.803 -0.399 0.000 0.941 56 Q CB -0.434 27.965 28.738 -0.566 0.000 0.998 56 Q HN 0.664 nan 8.270 nan 0.000 0.518 57 H N -0.519 118.509 119.070 -0.071 0.000 2.505 57 H HA 0.402 4.960 4.556 0.003 0.000 0.338 57 H C -0.869 174.447 175.328 -0.020 0.000 1.057 57 H CA -1.271 54.748 56.048 -0.048 0.000 1.202 57 H CB 1.410 31.148 29.762 -0.040 0.000 1.466 57 H HN 0.095 nan 8.280 nan 0.000 0.499 58 I N 1.927 122.563 120.570 0.111 0.000 2.764 58 I HA -0.016 4.156 4.170 0.003 0.000 0.294 58 I C 1.028 177.188 176.117 0.073 0.000 1.045 58 I CA 0.010 61.353 61.300 0.071 0.000 1.340 58 I CB 0.797 38.836 38.000 0.064 0.000 1.436 58 I HN 0.685 nan 8.210 nan 0.000 0.567 59 D N 3.023 123.453 120.400 0.050 0.000 2.190 59 D HA -0.204 4.438 4.640 0.003 0.000 0.200 59 D C 1.837 178.158 176.300 0.035 0.000 0.992 59 D CA 1.888 55.911 54.000 0.038 0.000 0.854 59 D CB -0.085 40.733 40.800 0.029 0.000 0.936 59 D HN 0.765 nan 8.370 nan 0.000 0.462 60 S N 0.173 115.898 115.700 0.041 0.000 2.461 60 S HA -0.095 4.376 4.470 0.003 0.000 0.228 60 S C 1.824 176.447 174.600 0.038 0.000 1.005 60 S CA 0.334 58.557 58.200 0.038 0.000 0.942 60 S CB -0.092 63.135 63.200 0.045 0.000 0.776 60 S HN 0.231 nan 8.310 nan 0.000 0.514 61 Q N 0.807 120.635 119.800 0.046 0.000 2.378 61 Q HA 0.104 4.446 4.340 0.003 0.000 0.205 61 Q C 1.751 177.738 176.000 -0.021 0.000 0.954 61 Q CA 0.722 56.544 55.803 0.032 0.000 0.901 61 Q CB -0.064 28.713 28.738 0.065 0.000 0.981 61 Q HN 0.581 nan 8.270 nan 0.000 0.483 62 K N 0.329 120.718 120.400 -0.018 0.000 2.155 62 K HA -0.074 4.247 4.320 0.003 0.000 0.203 62 K C 1.788 178.370 176.600 -0.030 0.000 1.052 62 K CA 0.857 57.118 56.287 -0.043 0.000 0.948 62 K CB 0.214 32.704 32.500 -0.017 0.000 0.728 62 K HN 0.041 nan 8.250 nan 0.000 0.448 63 K N 0.187 120.580 120.400 -0.011 0.000 2.167 63 K HA 0.014 4.336 4.320 0.003 0.000 0.203 63 K C 2.183 178.780 176.600 -0.005 0.000 1.052 63 K CA 1.071 57.356 56.287 -0.005 0.000 0.956 63 K CB -0.001 32.501 32.500 0.004 0.000 0.735 63 K HN 0.082 nan 8.250 nan 0.000 0.451 64 A N 1.830 124.648 122.820 -0.004 0.000 1.968 64 A HA -0.073 4.249 4.320 0.003 0.000 0.217 64 A C 2.142 179.722 177.584 -0.007 0.000 1.169 64 A CA 0.879 52.917 52.037 0.002 0.000 0.638 64 A CB -0.503 18.505 19.000 0.015 0.000 0.812 64 A HN 0.126 nan 8.150 nan 0.000 0.446 65 I N -0.181 120.367 120.570 -0.036 0.000 2.127 65 I HA -0.248 3.923 4.170 0.003 0.000 0.241 65 I C 2.471 178.573 176.117 -0.025 0.000 1.075 65 I CA 1.404 62.670 61.300 -0.056 0.000 1.334 65 I CB -0.355 37.559 38.000 -0.143 0.000 1.040 65 I HN 0.290 nan 8.210 nan 0.000 0.405 66 E N 0.527 120.715 120.200 -0.021 0.000 2.077 66 E HA -0.250 4.102 4.350 0.003 0.000 0.193 66 E C 2.132 178.738 176.600 0.010 0.000 0.989 66 E CA 1.084 57.482 56.400 -0.003 0.000 0.800 66 E CB -0.490 29.208 29.700 -0.003 0.000 0.746 66 E HN 0.442 nan 8.360 nan 0.000 0.452 67 R N 0.280 120.785 120.500 0.008 0.000 2.091 67 R HA -0.144 4.197 4.340 0.003 0.000 0.238 67 R C 2.307 178.619 176.300 0.021 0.000 1.136 67 R CA 1.744 57.852 56.100 0.014 0.000 0.959 67 R CB -0.200 30.107 30.300 0.010 0.000 0.856 67 R HN 0.091 nan 8.270 nan 0.000 0.437 68 M N 1.105 120.717 119.600 0.021 0.000 2.132 68 M HA -0.087 4.394 4.480 0.003 0.000 0.263 68 M C 1.661 177.991 176.300 0.050 0.000 1.065 68 M CA 1.782 57.100 55.300 0.031 0.000 1.122 68 M CB 0.028 32.645 32.600 0.029 0.000 1.365 68 M HN 0.008 nan 8.290 nan 0.000 0.411 69 K N -0.058 120.372 120.400 0.050 0.000 2.097 69 K HA -0.157 4.164 4.320 0.003 0.000 0.206 69 K C 1.586 178.241 176.600 0.093 0.000 1.049 69 K CA 1.531 57.868 56.287 0.082 0.000 0.933 69 K CB -0.358 32.179 32.500 0.061 0.000 0.717 69 K HN 0.381 nan 8.250 nan 0.000 0.442 70 D N 0.217 120.652 120.400 0.057 0.000 2.092 70 D HA -0.136 4.505 4.640 0.003 0.000 0.193 70 D C 1.888 178.209 176.300 0.035 0.000 0.994 70 D CA 1.485 55.510 54.000 0.041 0.000 0.828 70 D CB -0.617 40.198 40.800 0.025 0.000 0.963 70 D HN 0.116 nan 8.370 nan 0.000 0.450 71 T N 1.266 115.841 114.554 0.036 0.000 2.699 71 T HA -0.120 4.231 4.350 0.003 0.000 0.268 71 T C 2.180 176.910 174.700 0.049 0.000 1.036 71 T CA 0.717 62.836 62.100 0.033 0.000 1.147 71 T CB -0.358 68.529 68.868 0.030 0.000 0.862 71 T HN 0.138 nan 8.240 nan 0.000 0.446 72 L N 0.328 121.602 121.223 0.084 0.000 2.083 72 L HA -0.054 4.288 4.340 0.003 0.000 0.209 72 L C 2.867 179.793 176.870 0.093 0.000 1.083 72 L CA 1.267 56.184 54.840 0.128 0.000 0.752 72 L CB -0.513 41.660 42.059 0.190 0.000 0.899 72 L HN 0.180 nan 8.230 nan 0.000 0.433 73 R N 0.808 121.320 120.500 0.020 0.000 2.075 73 R HA -0.138 4.204 4.340 0.003 0.000 0.232 73 R C 2.295 178.519 176.300 -0.127 0.000 1.126 73 R CA 1.331 57.278 56.100 -0.254 0.000 0.963 73 R CB -0.148 30.037 30.300 -0.191 0.000 0.858 73 R HN 0.281 nan 8.270 nan 0.000 0.435 74 I N 0.125 120.667 120.570 -0.048 0.000 2.179 74 I HA -0.249 3.922 4.170 0.003 0.000 0.242 74 I C 2.065 178.161 176.117 -0.035 0.000 1.088 74 I CA 1.543 62.820 61.300 -0.039 0.000 1.357 74 I CB -0.389 37.600 38.000 -0.019 0.000 1.051 74 I HN 0.247 nan 8.210 nan 0.000 0.409 75 T N 0.052 114.604 114.554 -0.004 0.000 2.708 75 T HA -0.261 4.090 4.350 0.003 0.000 0.266 75 T C 1.771 176.464 174.700 -0.011 0.000 1.037 75 T CA 1.684 63.790 62.100 0.009 0.000 1.146 75 T CB -0.486 68.414 68.868 0.052 0.000 0.865 75 T HN 0.351 nan 8.240 nan 0.000 0.435 76 Y N 1.842 122.090 120.300 -0.085 0.000 2.097 76 Y HA -0.104 4.447 4.550 0.002 0.000 0.282 76 Y C 2.034 177.869 175.900 -0.107 0.000 1.152 76 Y CA 1.226 59.263 58.100 -0.104 0.000 1.136 76 Y CB -0.614 37.739 38.460 -0.179 0.000 0.975 76 Y HN 0.117 nan 8.280 nan 0.000 0.498 77 L N -0.405 120.681 121.223 -0.227 0.000 2.131 77 L HA -0.189 4.153 4.340 0.003 0.000 0.210 77 L C 2.137 178.865 176.870 -0.236 0.000 1.092 77 L CA 1.943 56.635 54.840 -0.246 0.000 0.759 77 L CB -0.861 41.142 42.059 -0.094 0.000 0.903 77 L HN 0.424 nan 8.230 nan 0.000 0.435 78 T N -4.702 109.749 114.554 -0.171 0.000 3.105 78 T HA 0.127 4.478 4.350 0.003 0.000 0.253 78 T C 0.548 175.175 174.700 -0.121 0.000 1.047 78 T CA -0.327 61.700 62.100 -0.122 0.000 0.944 78 T CB 0.012 68.836 68.868 -0.074 0.000 1.016 78 T HN 0.319 nan 8.240 nan 0.000 0.544 79 E N 1.200 121.294 120.200 -0.177 0.000 2.360 79 E HA -0.145 4.207 4.350 0.003 0.000 0.238 79 E C -0.803 175.762 176.600 -0.059 0.000 1.186 79 E CA 0.340 56.655 56.400 -0.140 0.000 0.719 79 E CB -2.051 27.570 29.700 -0.131 0.000 1.236 79 E HN 0.541 nan 8.360 nan 0.000 0.386 80 T N 0.961 115.491 114.554 -0.040 0.000 2.901 80 T HA 0.134 4.485 4.350 0.003 0.000 0.301 80 T C 0.448 175.165 174.700 0.029 0.000 1.012 80 T CA -0.222 61.875 62.100 -0.006 0.000 1.135 80 T CB 0.970 69.836 68.868 -0.003 0.000 0.936 80 T HN 0.125 nan 8.240 nan 0.000 0.539 81 K N 3.551 123.970 120.400 0.031 0.000 2.383 81 K HA 0.250 4.571 4.320 0.003 0.000 0.286 81 K C -0.313 176.321 176.600 0.057 0.000 1.051 81 K CA -0.137 56.182 56.287 0.052 0.000 0.974 81 K CB 0.124 32.643 32.500 0.031 0.000 0.968 81 K HN 0.509 nan 8.250 nan 0.000 0.475 82 I N 3.888 124.514 120.570 0.092 0.000 2.396 82 I HA 0.022 4.194 4.170 0.003 0.000 0.292 82 I C 0.856 176.977 176.117 0.007 0.000 0.999 82 I CA -0.202 61.138 61.300 0.066 0.000 1.310 82 I CB 1.529 39.610 38.000 0.135 0.000 1.404 82 I HN 0.828 nan 8.210 nan 0.000 0.496 83 D N 4.943 125.333 120.400 -0.016 0.000 2.255 83 D HA 0.084 4.726 4.640 0.003 0.000 0.224 83 D C 0.102 176.363 176.300 -0.065 0.000 0.997 83 D CA 1.432 55.411 54.000 -0.035 0.000 0.906 83 D CB 0.512 41.296 40.800 -0.025 0.000 1.047 83 D HN 0.393 nan 8.370 nan 0.000 0.458 84 K N -0.633 119.724 120.400 -0.071 0.000 2.482 84 K HA 0.587 4.908 4.320 0.003 0.000 0.257 84 K C -1.181 175.349 176.600 -0.117 0.000 0.969 84 K CA -0.741 55.492 56.287 -0.090 0.000 0.842 84 K CB 2.657 35.115 32.500 -0.070 0.000 1.359 84 K HN -0.016 nan 8.250 nan 0.000 0.441 85 L N 1.090 122.225 121.223 -0.147 0.000 2.365 85 L HA 0.486 4.828 4.340 0.003 0.000 0.273 85 L C -0.899 175.879 176.870 -0.153 0.000 1.000 85 L CA -1.056 53.661 54.840 -0.205 0.000 0.819 85 L CB 1.964 43.761 42.059 -0.436 0.000 1.284 85 L HN 0.682 nan 8.230 nan 0.000 0.418 86 c N 5.174 123.666 118.600 -0.180 0.000 2.255 86 c HA 0.753 5.325 4.570 0.003 0.000 0.326 86 c C 0.063 173.987 174.090 -0.276 0.000 1.258 86 c CA -0.453 55.758 56.329 -0.197 0.000 1.676 86 c CB -0.025 42.347 42.510 -0.231 0.000 2.314 86 c HN 0.591 nan 8.230 nan 0.000 0.509 87 V N 4.478 124.286 119.914 -0.177 0.000 2.914 87 V HA 0.692 4.814 4.120 0.003 0.000 0.314 87 V C -0.726 175.304 176.094 -0.107 0.000 1.084 87 V CA -0.882 61.349 62.300 -0.115 0.000 0.963 87 V CB 1.653 33.558 31.823 0.137 0.000 1.025 87 V HN 0.902 nan 8.190 nan 0.000 0.432 88 W N 3.893 125.245 121.300 0.086 0.000 2.388 88 W HA 0.312 4.973 4.660 0.001 0.000 0.308 88 W C 0.547 177.134 176.519 0.113 0.000 1.263 88 W CA -0.199 57.196 57.345 0.082 0.000 1.286 88 W CB 1.020 30.512 29.460 0.054 0.000 1.294 88 W HN 1.006 nan 8.180 nan 0.000 0.493 89 N N 1.422 120.306 118.700 0.308 0.000 2.314 89 N HA -0.146 4.596 4.740 0.003 0.000 0.200 89 N C 0.293 175.912 175.510 0.182 0.000 1.135 89 N CA 0.083 53.277 53.050 0.238 0.000 0.835 89 N CB -0.496 38.115 38.487 0.207 0.000 0.989 89 N HN 0.260 nan 8.380 nan 0.000 0.478 90 N N 0.111 118.923 118.700 0.187 0.000 2.279 90 N HA 0.078 4.820 4.740 0.003 0.000 0.226 90 N C -0.573 174.988 175.510 0.085 0.000 1.126 90 N CA -0.056 53.063 53.050 0.116 0.000 0.846 90 N CB 0.420 38.967 38.487 0.100 0.000 1.050 90 N HN -0.027 nan 8.380 nan 0.000 0.502 91 K N -0.147 120.315 120.400 0.105 0.000 2.482 91 K HA 0.448 4.770 4.320 0.003 0.000 0.257 91 K C -1.010 175.630 176.600 0.066 0.000 0.969 91 K CA -0.382 55.949 56.287 0.073 0.000 0.842 91 K CB 2.047 34.603 32.500 0.093 0.000 1.359 91 K HN -0.095 nan 8.250 nan 0.000 0.441 92 T N 3.109 117.684 114.554 0.034 0.000 2.809 92 T HA 0.432 4.783 4.350 0.003 0.000 0.284 92 T C -2.314 172.386 174.700 0.001 0.000 0.992 92 T CA -1.287 60.820 62.100 0.011 0.000 0.957 92 T CB 1.592 70.460 68.868 -0.000 0.000 0.942 92 T HN 0.261 nan 8.240 nan 0.000 0.439 93 P HA 0.153 nan 4.420 nan 0.000 0.272 93 P C -0.082 177.240 177.300 0.036 0.000 1.254 93 P CA -0.532 62.546 63.100 -0.037 0.000 0.795 93 P CB 0.408 32.061 31.700 -0.080 0.000 1.022 94 N N -0.641 118.090 118.700 0.052 0.000 2.492 94 N HA 0.141 4.883 4.740 0.003 0.000 0.262 94 N C -0.387 175.299 175.510 0.293 0.000 1.202 94 N CA -0.106 53.066 53.050 0.203 0.000 0.926 94 N CB 0.224 38.870 38.487 0.265 0.000 1.078 94 N HN 0.329 nan 8.380 nan 0.000 0.454 95 S N 1.886 117.784 115.700 0.330 0.000 2.565 95 S HA 0.278 4.749 4.470 0.003 0.000 0.274 95 S C 0.469 175.275 174.600 0.343 0.000 1.309 95 S CA -0.624 57.796 58.200 0.366 0.000 1.043 95 S CB 0.790 64.277 63.200 0.479 0.000 0.939 95 S HN 0.333 nan 8.310 nan 0.000 0.504 96 I N 2.210 122.915 120.570 0.226 0.000 2.496 96 I HA 0.179 4.351 4.170 0.003 0.000 0.285 96 I C 1.074 177.204 176.117 0.021 0.000 1.080 96 I CA -0.220 61.109 61.300 0.048 0.000 1.404 96 I CB 0.967 38.982 38.000 0.024 0.000 1.403 96 I HN 0.842 nan 8.210 nan 0.000 0.539 97 A N 5.265 127.881 122.820 -0.341 0.000 2.013 97 A HA 0.725 5.046 4.320 0.003 0.000 0.204 97 A C 0.755 178.156 177.584 -0.305 0.000 1.262 97 A CA 0.657 52.327 52.037 -0.611 0.000 0.800 97 A CB 0.325 18.499 19.000 -1.376 0.000 0.909 97 A HN 0.770 nan 8.150 nan 0.000 0.472 98 A N -1.029 121.646 122.820 -0.241 0.000 2.608 98 A HA 0.663 4.985 4.320 0.003 0.000 0.292 98 A C -1.374 176.137 177.584 -0.121 0.000 1.066 98 A CA -0.218 51.730 52.037 -0.148 0.000 0.676 98 A CB 0.619 19.531 19.000 -0.148 0.000 1.277 98 A HN 0.687 nan 8.150 nan 0.000 0.413 99 I N 0.990 121.515 120.570 -0.076 0.000 2.769 99 I HA 0.726 4.897 4.170 0.003 0.000 0.298 99 I C -0.429 175.663 176.117 -0.043 0.000 1.128 99 I CA -0.354 60.909 61.300 -0.061 0.000 1.031 99 I CB 2.311 40.294 38.000 -0.028 0.000 1.235 99 I HN 0.945 nan 8.210 nan 0.000 0.423 100 S N 6.831 122.507 115.700 -0.041 0.000 2.570 100 S HA 0.804 5.276 4.470 0.003 0.000 0.286 100 S C -0.874 173.715 174.600 -0.017 0.000 1.099 100 S CA -0.894 57.289 58.200 -0.027 0.000 0.913 100 S CB 2.169 65.350 63.200 -0.032 0.000 1.085 100 S HN 0.630 nan 8.310 nan 0.000 0.480 101 M N 1.686 121.280 119.600 -0.009 0.000 2.501 101 M HA 0.551 5.033 4.480 0.003 0.000 0.293 101 M C -0.991 175.306 176.300 -0.005 0.000 1.192 101 M CA -0.451 54.847 55.300 -0.002 0.000 0.886 101 M CB 2.846 35.449 32.600 0.005 0.000 1.710 101 M HN 0.728 nan 8.290 nan 0.000 0.457 102 K N 2.607 123.005 120.400 -0.004 0.000 2.482 102 K HA 0.587 4.908 4.320 0.003 0.000 0.251 102 K C -1.251 175.347 176.600 -0.003 0.000 0.936 102 K CA -0.378 55.907 56.287 -0.005 0.000 0.791 102 K CB 1.355 33.850 32.500 -0.008 0.000 1.213 102 K HN 0.931 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667