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 3abk_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -1.979 113.721 115.700 -0.000 0.000 2.656 2 S HA 0.775 5.245 4.470 -0.000 0.000 0.265 2 S C -0.200 174.400 174.600 -0.000 0.000 1.132 2 S CA 0.569 58.769 58.200 -0.000 0.000 0.819 2 S CB 0.692 63.892 63.200 -0.000 0.000 1.119 2 S HN 2.256 nan 8.310 nan 0.000 0.476 3 G N -0.948 107.852 108.800 -0.000 0.000 2.341 3 G HA2 0.679 4.639 3.960 -0.000 0.000 0.299 3 G HA3 0.679 4.639 3.960 -0.000 0.000 0.299 3 G C -0.228 174.672 174.900 -0.000 0.000 1.274 3 G CA 0.116 45.216 45.100 0.000 0.000 0.853 3 G HN 1.581 nan 8.290 nan 0.000 0.493 4 G N -2.560 106.240 108.800 -0.000 0.000 3.234 4 G HA2 0.673 4.633 3.960 -0.000 0.000 0.159 4 G HA3 0.673 4.633 3.960 -0.000 0.000 0.159 4 G C 0.954 175.854 174.900 -0.000 0.000 1.175 4 G CA 0.725 45.825 45.100 -0.000 0.000 0.900 4 G HN 2.393 nan 8.290 nan 0.000 0.621 5 G N -2.212 106.588 108.800 -0.000 0.000 2.159 5 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.227 5 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.227 5 G C -0.011 174.889 174.900 -0.001 0.000 0.986 5 G CA 0.290 45.390 45.100 -0.000 0.000 0.651 5 G HN 1.251 nan 8.290 nan 0.000 0.523 6 V N 2.429 122.343 119.914 -0.001 0.000 2.394 6 V HA 0.533 4.653 4.120 -0.000 0.000 0.282 6 V C -1.154 174.940 176.094 -0.001 0.000 1.031 6 V CA -1.437 60.862 62.300 -0.001 0.000 0.881 6 V CB 1.377 33.199 31.823 -0.001 0.000 0.982 6 V HN 0.224 nan 8.190 nan 0.000 0.451 7 P HA 0.275 nan 4.420 nan 0.000 0.269 7 P C -0.092 177.208 177.300 -0.001 0.000 1.215 7 P CA -0.111 62.988 63.100 -0.001 0.000 0.780 7 P CB 0.295 31.994 31.700 -0.002 0.000 0.898 8 T N -2.656 111.897 114.554 -0.001 0.000 2.936 8 T HA 0.241 4.591 4.350 -0.000 0.000 0.282 8 T C 0.768 175.468 174.700 -0.001 0.000 1.003 8 T CA -0.663 61.437 62.100 -0.000 0.000 1.005 8 T CB 0.934 69.802 68.868 0.001 0.000 1.097 8 T HN 0.173 nan 8.240 nan 0.000 0.532 9 D N 0.206 120.605 120.400 -0.001 0.000 2.123 9 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 9 D C 1.850 178.150 176.300 -0.000 0.000 0.992 9 D CA 1.496 55.495 54.000 -0.002 0.000 0.833 9 D CB -0.218 40.581 40.800 -0.002 0.000 0.954 9 D HN 0.835 nan 8.370 nan 0.000 0.455 10 E N 1.304 121.505 120.200 0.002 0.000 2.118 10 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 10 E C 1.678 178.280 176.600 0.003 0.000 0.992 10 E CA 1.344 57.746 56.400 0.004 0.000 0.804 10 E CB -0.075 29.628 29.700 0.004 0.000 0.741 10 E HN 0.341 nan 8.360 nan 0.000 0.458 11 E N -0.638 119.563 120.200 0.002 0.000 2.158 11 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 11 E C 1.824 178.425 176.600 0.001 0.000 0.982 11 E CA 1.079 57.480 56.400 0.002 0.000 0.823 11 E CB 0.079 29.779 29.700 0.001 0.000 0.766 11 E HN 0.300 nan 8.360 nan 0.000 0.468 12 Q N -0.453 119.347 119.800 -0.001 0.000 2.171 12 Q HA 0.248 4.588 4.340 -0.000 0.000 0.250 12 Q C -0.109 175.888 176.000 -0.005 0.000 0.791 12 Q CA -0.064 55.738 55.803 -0.003 0.000 0.950 12 Q CB 0.837 29.573 28.738 -0.003 0.000 1.151 12 Q HN 0.120 nan 8.270 nan 0.000 0.480 13 A N 0.587 123.404 122.820 -0.005 0.000 2.507 13 A HA 0.348 4.668 4.320 -0.000 0.000 0.235 13 A C 0.190 177.768 177.584 -0.010 0.000 1.070 13 A CA 0.880 52.911 52.037 -0.009 0.000 0.768 13 A CB 0.594 19.588 19.000 -0.009 0.000 1.011 13 A HN 0.250 nan 8.150 nan 0.000 0.502 14 T N -0.601 113.943 114.554 -0.016 0.000 2.754 14 T HA 0.628 4.978 4.350 -0.000 0.000 0.296 14 T C 0.687 175.370 174.700 -0.027 0.000 1.205 14 T CA 1.120 63.210 62.100 -0.016 0.000 1.009 14 T CB 0.630 69.490 68.868 -0.013 0.000 1.368 14 T HN 2.614 nan 8.240 nan 0.000 0.509 15 G N 1.195 109.979 108.800 -0.026 0.000 2.602 15 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.306 15 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.306 15 G C 0.897 175.755 174.900 -0.070 0.000 1.301 15 G CA 0.677 45.753 45.100 -0.040 0.000 0.974 15 G HN 1.115 nan 8.290 nan 0.000 0.547 16 L N 0.918 122.072 121.223 -0.116 0.000 2.131 16 L HA 0.077 4.417 4.340 -0.000 0.000 0.210 16 L C 2.649 179.411 176.870 -0.181 0.000 1.092 16 L CA 2.960 57.670 54.840 -0.216 0.000 0.759 16 L CB -0.642 41.248 42.059 -0.282 0.000 0.903 16 L HN 0.793 nan 8.230 nan 0.000 0.435 17 E N -0.437 119.696 120.200 -0.111 0.000 2.058 17 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 17 E C 2.413 178.982 176.600 -0.051 0.000 0.997 17 E CA 1.506 57.860 56.400 -0.077 0.000 0.801 17 E CB -0.147 29.522 29.700 -0.051 0.000 0.746 17 E HN 0.500 nan 8.360 nan 0.000 0.450 18 R N 0.519 120.997 120.500 -0.037 0.000 2.075 18 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 18 R C 2.159 178.461 176.300 0.003 0.000 1.126 18 R CA 1.750 57.843 56.100 -0.013 0.000 0.963 18 R CB -0.078 30.218 30.300 -0.006 0.000 0.858 18 R HN 0.211 nan 8.270 nan 0.000 0.435 19 E N -0.162 120.036 120.200 -0.003 0.000 2.070 19 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 19 E C 1.978 178.630 176.600 0.088 0.000 1.004 19 E CA 1.793 58.228 56.400 0.059 0.000 0.805 19 E CB -0.042 29.704 29.700 0.077 0.000 0.744 19 E HN 0.187 nan 8.360 nan 0.000 0.451 20 V N 1.304 121.226 119.914 0.013 0.000 2.407 20 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 20 V C 2.313 178.439 176.094 0.054 0.000 1.055 20 V CA 1.682 64.017 62.300 0.059 0.000 1.049 20 V CB -0.375 31.439 31.823 -0.016 0.000 0.662 20 V HN 0.349 nan 8.190 nan 0.000 0.455 21 M N -0.965 118.651 119.600 0.026 0.000 2.132 21 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 21 M C 2.063 178.383 176.300 0.034 0.000 1.065 21 M CA 1.898 57.212 55.300 0.024 0.000 1.122 21 M CB -0.054 32.553 32.600 0.011 0.000 1.365 21 M HN 0.274 nan 8.290 nan 0.000 0.411 22 L N -0.554 120.694 121.223 0.042 0.000 2.095 22 L HA -0.075 4.265 4.340 -0.000 0.000 0.204 22 L C 2.690 179.593 176.870 0.054 0.000 1.080 22 L CA 0.959 55.825 54.840 0.044 0.000 0.759 22 L CB -0.863 41.224 42.059 0.047 0.000 0.914 22 L HN 0.325 nan 8.230 nan 0.000 0.439 23 A N 0.178 123.045 122.820 0.078 0.000 1.972 23 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 23 A C 2.478 180.097 177.584 0.058 0.000 1.169 23 A CA 1.709 53.794 52.037 0.079 0.000 0.635 23 A CB -0.546 18.522 19.000 0.114 0.000 0.810 23 A HN 0.409 nan 8.150 nan 0.000 0.446 24 A N -0.548 122.305 122.820 0.055 0.000 1.929 24 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 24 A C 2.213 179.815 177.584 0.030 0.000 1.176 24 A CA 1.439 53.501 52.037 0.041 0.000 0.628 24 A CB -0.443 18.579 19.000 0.038 0.000 0.816 24 A HN 0.524 nan 8.150 nan 0.000 0.444 25 R N -0.004 120.513 120.500 0.028 0.000 2.152 25 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 25 R C 1.247 177.559 176.300 0.019 0.000 1.117 25 R CA 1.519 57.632 56.100 0.021 0.000 0.981 25 R CB -0.119 30.193 30.300 0.020 0.000 0.870 25 R HN 0.461 nan 8.270 nan 0.000 0.451 26 K N -1.100 119.313 120.400 0.022 0.000 2.404 26 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 26 K C 0.602 177.212 176.600 0.017 0.000 1.023 26 K CA 0.517 56.814 56.287 0.018 0.000 1.094 26 K CB 0.812 33.324 32.500 0.020 0.000 0.841 26 K HN 0.380 nan 8.250 nan 0.000 0.523 27 G N 2.038 110.850 108.800 0.019 0.000 2.160 27 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 27 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 27 G C -0.331 174.580 174.900 0.019 0.000 1.008 27 G CA 0.169 45.280 45.100 0.017 0.000 0.724 27 G HN 0.357 nan 8.290 nan 0.000 0.514 28 Q N -0.658 119.157 119.800 0.024 0.000 2.248 28 Q HA 0.600 4.940 4.340 -0.000 0.000 0.263 28 Q C -0.582 175.434 176.000 0.026 0.000 1.007 28 Q CA -0.712 55.104 55.803 0.022 0.000 0.877 28 Q CB 1.541 30.295 28.738 0.025 0.000 1.315 28 Q HN 0.110 nan 8.270 nan 0.000 0.454 29 D N 0.744 121.150 120.400 0.010 0.000 2.749 29 D HA 0.209 4.849 4.640 -0.000 0.000 0.338 29 D C -1.807 174.466 176.300 -0.046 0.000 1.236 29 D CA -1.914 52.094 54.000 0.012 0.000 0.845 29 D CB 0.722 41.532 40.800 0.016 0.000 1.080 29 D HN 0.257 nan 8.370 nan 0.000 0.497 30 P HA -0.135 nan 4.420 nan 0.000 0.219 30 P C 0.579 177.573 177.300 -0.509 0.000 1.146 30 P CA 0.890 63.776 63.100 -0.356 0.000 0.808 30 P CB 0.018 31.395 31.700 -0.537 0.000 0.779 31 Y N -0.694 119.599 120.300 -0.011 0.000 2.571 31 Y HA 0.232 4.782 4.550 -0.000 0.000 0.275 31 Y C 0.803 176.695 175.900 -0.013 0.000 1.179 31 Y CA -0.435 57.656 58.100 -0.016 0.000 1.242 31 Y CB -0.508 37.944 38.460 -0.013 0.000 1.126 31 Y HN -0.097 nan 8.280 nan 0.000 0.524 32 N N 0.492 119.222 118.700 0.050 0.000 2.725 32 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 32 N C 0.834 176.371 175.510 0.046 0.000 1.103 32 N CA 0.924 53.992 53.050 0.031 0.000 0.707 32 N CB -1.286 37.212 38.487 0.018 0.000 1.043 32 N HN 0.496 nan 8.380 nan 0.000 0.553 33 I N -0.209 120.398 120.570 0.061 0.000 2.454 33 I HA -0.156 4.014 4.170 -0.000 0.000 0.254 33 I C 1.111 177.247 176.117 0.031 0.000 1.156 33 I CA 1.191 62.520 61.300 0.048 0.000 1.433 33 I CB 0.028 38.061 38.000 0.056 0.000 1.082 33 I HN 0.122 nan 8.210 nan 0.000 0.432 34 L N 0.109 121.348 121.223 0.027 0.000 2.330 34 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 34 L C 0.095 176.974 176.870 0.015 0.000 1.013 34 L CA -0.910 53.942 54.840 0.019 0.000 0.816 34 L CB 1.385 43.455 42.059 0.018 0.000 1.287 34 L HN -0.113 nan 8.230 nan 0.000 0.435 35 A N 2.400 125.228 122.820 0.013 0.000 2.362 35 A HA 0.613 4.933 4.320 -0.000 0.000 0.276 35 A C -2.061 175.529 177.584 0.011 0.000 1.153 35 A CA -1.045 50.998 52.037 0.010 0.000 0.813 35 A CB -0.498 18.506 19.000 0.008 0.000 1.081 35 A HN 0.529 nan 8.150 nan 0.000 0.507 36 P HA 0.324 nan 4.420 nan 0.000 0.275 36 P C -0.754 176.555 177.300 0.016 0.000 1.228 36 P CA -0.406 62.703 63.100 0.016 0.000 0.786 36 P CB 0.844 32.557 31.700 0.023 0.000 0.927 37 K N 1.398 121.805 120.400 0.012 0.000 2.172 37 K HA 0.532 4.852 4.320 -0.000 0.000 0.276 37 K C 0.052 176.655 176.600 0.006 0.000 1.013 37 K CA -0.449 55.843 56.287 0.008 0.000 0.913 37 K CB 0.678 33.180 32.500 0.003 0.000 1.055 37 K HN 0.593 nan 8.250 nan 0.000 0.461 38 A N 2.536 125.358 122.820 0.002 0.000 2.492 38 A HA 0.171 4.491 4.320 -0.000 0.000 0.236 38 A C 0.452 178.022 177.584 -0.024 0.000 1.078 38 A CA 0.258 52.288 52.037 -0.012 0.000 0.773 38 A CB -0.238 18.752 19.000 -0.017 0.000 1.023 38 A HN 0.910 nan 8.150 nan 0.000 0.504 39 T N -1.552 112.975 114.554 -0.045 0.000 2.891 39 T HA 0.358 4.708 4.350 -0.000 0.000 0.294 39 T C 1.496 176.166 174.700 -0.051 0.000 1.065 39 T CA 0.308 62.382 62.100 -0.044 0.000 0.936 39 T CB 0.157 68.995 68.868 -0.051 0.000 1.415 39 T HN 1.344 nan 8.240 nan 0.000 0.572 40 S N -0.811 114.860 115.700 -0.047 0.000 2.447 40 S HA 0.169 4.639 4.470 -0.000 0.000 0.233 40 S C 1.967 176.534 174.600 -0.054 0.000 1.006 40 S CA 0.712 58.886 58.200 -0.044 0.000 0.957 40 S CB -1.503 61.673 63.200 -0.040 0.000 0.773 40 S HN 2.180 nan 8.310 nan 0.000 0.507 41 G N 1.670 110.422 108.800 -0.080 0.000 2.198 41 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 41 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 41 G C 0.214 175.102 174.900 -0.020 0.000 1.025 41 G CA 0.644 45.688 45.100 -0.095 0.000 0.769 41 G HN 1.155 nan 8.290 nan 0.000 0.507 42 T N -3.018 111.474 114.554 -0.103 0.000 2.770 42 T HA 0.531 4.881 4.350 -0.000 0.000 0.281 42 T C 1.534 175.885 174.700 -0.581 0.000 0.981 42 T CA 0.379 62.339 62.100 -0.233 0.000 0.955 42 T CB 1.473 70.243 68.868 -0.163 0.000 1.060 42 T HN 0.340 nan 8.240 nan 0.000 0.531 43 K N 0.175 120.031 120.400 -0.906 0.000 2.103 43 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 43 K C 1.775 178.199 176.600 -0.294 0.000 1.048 43 K CA 1.773 57.617 56.287 -0.739 0.000 0.930 43 K CB -0.177 32.074 32.500 -0.415 0.000 0.716 43 K HN 0.626 nan 8.250 nan 0.000 0.444 44 E N 0.370 120.445 120.200 -0.207 0.000 2.230 44 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 44 E C -0.011 176.536 176.600 -0.090 0.000 0.987 44 E CA 0.948 57.281 56.400 -0.112 0.000 0.841 44 E CB 0.235 29.885 29.700 -0.084 0.000 0.783 44 E HN 0.282 nan 8.360 nan 0.000 0.481 45 D N 0.284 120.619 120.400 -0.108 0.000 2.749 45 D HA 0.126 4.766 4.640 -0.000 0.000 0.338 45 D C -2.658 173.595 176.300 -0.079 0.000 1.236 45 D CA -2.558 51.397 54.000 -0.075 0.000 0.845 45 D CB 0.491 41.252 40.800 -0.065 0.000 1.080 45 D HN -0.108 nan 8.370 nan 0.000 0.497 46 P HA 0.150 nan 4.420 nan 0.000 0.276 46 P C -0.140 177.123 177.300 -0.061 0.000 1.252 46 P CA -0.545 62.527 63.100 -0.046 0.000 0.802 46 P CB 0.810 32.525 31.700 0.024 0.000 1.035 47 N N 0.914 119.528 118.700 -0.143 0.000 2.468 47 N HA 0.076 4.816 4.740 -0.000 0.000 0.265 47 N C -0.472 175.062 175.510 0.041 0.000 1.199 47 N CA 0.056 53.043 53.050 -0.106 0.000 0.928 47 N CB -0.028 38.268 38.487 -0.318 0.000 1.059 47 N HN 0.269 nan 8.380 nan 0.000 0.467 48 L N 3.437 124.692 121.223 0.054 0.000 2.257 48 L HA 0.294 4.634 4.340 -0.000 0.000 0.290 48 L C -0.110 176.815 176.870 0.092 0.000 1.044 48 L CA -0.562 54.322 54.840 0.074 0.000 0.810 48 L CB 1.172 43.258 42.059 0.045 0.000 1.193 48 L HN 0.181 nan 8.230 nan 0.000 0.425 49 V N 6.989 126.971 119.914 0.113 0.000 2.311 49 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 49 V C -2.015 174.114 176.094 0.058 0.000 1.022 49 V CA -1.625 60.730 62.300 0.093 0.000 0.830 49 V CB 1.399 33.290 31.823 0.113 0.000 1.012 49 V HN 0.604 nan 8.190 nan 0.000 0.452 50 P HA 0.305 nan 4.420 nan 0.000 0.272 50 P C -0.447 176.859 177.300 0.010 0.000 1.223 50 P CA 0.073 63.186 63.100 0.021 0.000 0.784 50 P CB 0.858 32.556 31.700 -0.002 0.000 0.923 51 S N 0.634 116.342 115.700 0.014 0.000 2.535 51 S HA 0.333 4.803 4.470 -0.000 0.000 0.272 51 S C 0.649 175.236 174.600 -0.022 0.000 1.149 51 S CA -0.753 57.447 58.200 0.000 0.000 0.888 51 S CB 0.408 63.633 63.200 0.043 0.000 1.110 51 S HN 0.408 nan 8.310 nan 0.000 0.463 52 I N 1.501 121.996 120.570 -0.125 0.000 3.444 52 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 52 I C 0.606 176.774 176.117 0.086 0.000 1.302 52 I CA 0.260 61.362 61.300 -0.329 0.000 1.368 52 I CB -0.772 36.942 38.000 -0.476 0.000 1.048 52 I HN 0.498 nan 8.210 nan 0.000 0.487 53 T N -0.115 114.507 114.554 0.115 0.000 2.551 53 T HA 0.242 4.592 4.350 -0.000 0.000 0.249 53 T C 0.733 175.504 174.700 0.118 0.000 0.851 53 T CA -0.163 62.025 62.100 0.146 0.000 1.149 53 T CB 0.384 69.307 68.868 0.092 0.000 1.456 53 T HN 0.350 nan 8.240 nan 0.000 0.514 54 N N 1.011 119.764 118.700 0.089 0.000 2.214 54 N HA 0.155 4.895 4.740 -0.000 0.000 0.214 54 N C -0.302 175.259 175.510 0.084 0.000 1.132 54 N CA -0.525 52.576 53.050 0.085 0.000 0.856 54 N CB 0.479 39.008 38.487 0.070 0.000 1.020 54 N HN 0.674 nan 8.380 nan 0.000 0.509 55 K N -0.289 120.155 120.400 0.073 0.000 2.660 55 K HA 0.409 4.729 4.320 -0.000 0.000 0.285 55 K C -1.770 174.979 176.600 0.249 0.000 0.997 55 K CA -1.012 55.315 56.287 0.067 0.000 0.861 55 K CB 1.850 34.257 32.500 -0.155 0.000 1.469 55 K HN 0.042 nan 8.250 nan 0.000 0.395 56 R N 1.772 122.441 120.500 0.282 0.000 2.594 56 R HA 0.404 4.744 4.340 -0.000 0.000 0.265 56 R C -1.466 174.735 176.300 -0.166 0.000 1.070 56 R CA -0.697 55.475 56.100 0.120 0.000 0.909 56 R CB 1.575 31.881 30.300 0.010 0.000 1.243 56 R HN 0.742 nan 8.270 nan 0.000 0.455 57 I N 3.779 124.000 120.570 -0.582 0.000 2.416 57 I HA 0.192 4.362 4.170 -0.000 0.000 0.288 57 I C -0.193 175.648 176.117 -0.460 0.000 1.051 57 I CA -0.543 60.315 61.300 -0.737 0.000 1.375 57 I CB 1.537 39.002 38.000 -0.893 0.000 1.407 57 I HN 0.252 nan 8.210 nan 0.000 0.516 58 V N 5.765 125.297 119.914 -0.636 0.000 2.435 58 V HA 0.544 4.664 4.120 -0.000 0.000 0.290 58 V C 0.557 176.235 176.094 -0.692 0.000 1.030 58 V CA -0.466 61.382 62.300 -0.753 0.000 0.881 58 V CB 1.627 32.646 31.823 -1.339 0.000 0.983 58 V HN 0.889 nan 8.190 nan 0.000 0.445 59 G N 2.500 110.972 108.800 -0.547 0.000 2.372 59 G HA2 0.488 4.448 3.960 -0.000 0.000 0.323 59 G HA3 0.488 4.448 3.960 -0.000 0.000 0.323 59 G C -0.851 173.643 174.900 -0.677 0.000 1.152 59 G CA -0.338 44.131 45.100 -1.051 0.000 0.906 59 G HN 0.818 nan 8.290 nan 0.000 0.460 60 C N 4.423 123.405 119.300 -0.531 0.000 2.301 60 C HA 0.602 5.062 4.460 -0.000 0.000 0.323 60 C C 0.177 175.044 174.990 -0.204 0.000 1.265 60 C CA -0.968 57.931 59.018 -0.199 0.000 1.503 60 C CB -0.866 26.916 27.740 0.070 0.000 2.195 60 C HN 0.592 nan 8.230 nan 0.000 0.477 61 I N 7.536 128.016 120.570 -0.150 0.000 2.269 61 I HA 0.155 4.325 4.170 -0.000 0.000 0.293 61 I C 1.295 177.385 176.117 -0.043 0.000 1.106 61 I CA -0.171 61.061 61.300 -0.113 0.000 1.248 61 I CB 0.444 38.386 38.000 -0.096 0.000 1.444 61 I HN 0.766 nan 8.210 nan 0.000 0.497 62 C N 3.617 122.897 119.300 -0.034 0.000 2.425 62 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 62 C C 1.090 176.079 174.990 -0.003 0.000 1.280 62 C CA 0.563 59.580 59.018 -0.001 0.000 1.744 62 C CB -1.223 26.517 27.740 -0.001 0.000 1.989 62 C HN 0.651 nan 8.230 nan 0.000 0.491 63 E N -0.263 119.930 120.200 -0.012 0.000 2.317 63 E HA 0.242 4.592 4.350 -0.000 0.000 0.270 63 E C -0.803 175.789 176.600 -0.013 0.000 0.885 63 E CA -0.558 55.837 56.400 -0.009 0.000 0.760 63 E CB 1.188 30.883 29.700 -0.008 0.000 1.227 63 E HN 0.264 nan 8.360 nan 0.000 0.434 64 E N 1.609 121.802 120.200 -0.010 0.000 2.708 64 E HA -0.176 4.174 4.350 -0.000 0.000 0.260 64 E C -0.613 175.981 176.600 -0.010 0.000 0.937 64 E CA 1.007 57.401 56.400 -0.010 0.000 0.953 64 E CB 0.157 29.853 29.700 -0.007 0.000 0.915 64 E HN 0.508 nan 8.360 nan 0.000 0.487 65 D N 1.173 121.566 120.400 -0.011 0.000 2.603 65 D HA -0.178 4.462 4.640 -0.000 0.000 0.180 65 D C -0.509 175.785 176.300 -0.010 0.000 0.972 65 D CA 0.771 54.766 54.000 -0.008 0.000 1.022 65 D CB -1.129 39.668 40.800 -0.005 0.000 1.079 65 D HN 0.457 nan 8.370 nan 0.000 0.455 66 N N 0.326 119.017 118.700 -0.015 0.000 2.292 66 N HA 0.064 4.804 4.740 -0.000 0.000 0.258 66 N C 1.268 176.768 175.510 -0.017 0.000 1.261 66 N CA 1.062 54.101 53.050 -0.017 0.000 0.845 66 N CB 0.727 39.197 38.487 -0.029 0.000 1.064 66 N HN 0.318 nan 8.380 nan 0.000 0.471 67 S N -0.329 115.366 115.700 -0.008 0.000 2.501 67 S HA 0.004 4.474 4.470 -0.000 0.000 0.220 67 S C 0.656 175.257 174.600 0.002 0.000 0.997 67 S CA 0.138 58.338 58.200 0.000 0.000 0.919 67 S CB -0.005 63.200 63.200 0.009 0.000 0.778 67 S HN 0.442 nan 8.310 nan 0.000 0.523 68 T N 3.333 117.883 114.554 -0.008 0.000 2.737 68 T HA 0.469 4.819 4.350 -0.000 0.000 0.296 68 T C -0.297 174.356 174.700 -0.078 0.000 0.922 68 T CA -0.322 61.773 62.100 -0.009 0.000 1.079 68 T CB 1.112 69.979 68.868 -0.002 0.000 0.892 68 T HN 0.080 nan 8.240 nan 0.000 0.514 69 V N 5.413 125.252 119.914 -0.125 0.000 2.509 69 V HA 0.339 4.459 4.120 -0.000 0.000 0.284 69 V C 0.245 176.009 176.094 -0.550 0.000 1.047 69 V CA -0.923 61.109 62.300 -0.446 0.000 0.952 69 V CB 1.230 32.644 31.823 -0.682 0.000 0.988 69 V HN 0.697 nan 8.190 nan 0.000 0.469 70 I N 3.902 124.175 120.570 -0.496 0.000 2.315 70 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 70 I C -0.508 175.438 176.117 -0.285 0.000 1.006 70 I CA -0.507 60.659 61.300 -0.222 0.000 1.265 70 I CB 1.021 38.997 38.000 -0.041 0.000 1.387 70 I HN 0.672 nan 8.210 nan 0.000 0.475 71 W N 8.075 129.419 121.300 0.073 0.000 2.666 71 W HA 0.643 5.303 4.660 -0.000 0.000 0.334 71 W C -0.434 176.140 176.519 0.091 0.000 1.051 71 W CA -0.601 56.705 57.345 -0.065 0.000 1.224 71 W CB 1.638 31.022 29.460 -0.127 0.000 1.405 71 W HN 0.357 nan 8.180 nan 0.000 0.513 72 F N -0.676 119.299 119.950 0.040 0.000 2.719 72 F HA 0.566 5.093 4.527 -0.000 0.000 0.309 72 F C -1.402 174.356 175.800 -0.070 0.000 1.138 72 F CA -2.377 55.630 58.000 0.012 0.000 0.943 72 F CB 0.753 39.776 39.000 0.037 0.000 1.304 72 F HN 0.251 nan 8.300 nan 0.000 0.445 73 W N 3.025 124.404 121.300 0.131 0.000 2.287 73 W HA 0.586 5.246 4.660 -0.000 0.000 0.313 73 W C -0.646 175.852 176.519 -0.035 0.000 1.267 73 W CA -0.557 56.739 57.345 -0.082 0.000 1.201 73 W CB 1.547 30.921 29.460 -0.145 0.000 1.196 73 W HN 0.521 nan 8.180 nan 0.000 0.536 74 L N 5.772 127.061 121.223 0.111 0.000 2.264 74 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 74 L C -0.071 176.814 176.870 0.026 0.000 1.044 74 L CA -0.460 54.477 54.840 0.161 0.000 0.807 74 L CB -0.030 42.081 42.059 0.086 0.000 1.192 74 L HN 0.373 nan 8.230 nan 0.000 0.425 75 H N 3.401 122.598 119.070 0.211 0.000 2.482 75 H HA 0.212 4.768 4.556 -0.000 0.000 0.344 75 H C -0.306 175.094 175.328 0.119 0.000 1.151 75 H CA -0.836 55.298 56.048 0.143 0.000 1.300 75 H CB 1.190 31.010 29.762 0.096 0.000 1.494 75 H HN 0.521 nan 8.280 nan 0.000 0.542 76 K N 1.070 121.591 120.400 0.201 0.000 2.530 76 K HA 0.057 4.377 4.320 -0.000 0.000 0.280 76 K C 0.488 177.169 176.600 0.135 0.000 1.004 76 K CA 1.159 57.532 56.287 0.142 0.000 1.071 76 K CB 0.058 32.623 32.500 0.109 0.000 0.876 76 K HN 0.970 nan 8.250 nan 0.000 0.487 77 G N 2.780 111.647 108.800 0.113 0.000 2.255 77 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 77 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 77 G C -1.020 173.939 174.900 0.098 0.000 1.307 77 G CA -0.570 44.586 45.100 0.092 0.000 1.162 77 G HN 0.673 nan 8.290 nan 0.000 0.494 78 E N 0.888 121.142 120.200 0.089 0.000 2.502 78 E HA 0.423 4.773 4.350 -0.000 0.000 0.261 78 E C 1.087 177.763 176.600 0.127 0.000 0.974 78 E CA 0.266 56.721 56.400 0.093 0.000 0.936 78 E CB 0.474 30.220 29.700 0.077 0.000 0.926 78 E HN 1.346 nan 8.360 nan 0.000 0.459 79 A N 4.523 127.427 122.820 0.140 0.000 2.616 79 A HA -0.125 4.195 4.320 -0.000 0.000 0.234 79 A C -0.130 177.564 177.584 0.183 0.000 1.024 79 A CA 0.767 52.916 52.037 0.187 0.000 0.758 79 A CB 0.153 19.282 19.000 0.217 0.000 0.939 79 A HN 0.684 nan 8.150 nan 0.000 0.510 80 Q N 0.812 120.738 119.800 0.210 0.000 2.297 80 Q HA 0.643 4.983 4.340 -0.000 0.000 0.269 80 Q C -0.496 175.564 176.000 0.101 0.000 1.051 80 Q CA -0.722 55.167 55.803 0.143 0.000 0.869 80 Q CB 1.847 30.703 28.738 0.197 0.000 1.346 80 Q HN 0.780 nan 8.270 nan 0.000 0.457 81 R N -0.124 120.324 120.500 -0.085 0.000 2.670 81 R HA 0.388 4.728 4.340 -0.000 0.000 0.289 81 R C -0.901 175.230 176.300 -0.281 0.000 0.965 81 R CA -0.771 55.214 56.100 -0.191 0.000 0.899 81 R CB 1.715 31.798 30.300 -0.362 0.000 1.173 81 R HN 0.656 nan 8.270 nan 0.000 0.456 82 C N 4.798 124.025 119.300 -0.122 0.000 2.523 82 C HA 0.050 4.510 4.460 -0.000 0.000 0.406 82 C C -0.760 174.059 174.990 -0.285 0.000 1.449 82 C CA -1.216 57.645 59.018 -0.263 0.000 1.588 82 C CB 0.028 27.838 27.740 0.117 0.000 2.514 82 C HN 0.659 nan 8.230 nan 0.000 0.606 83 P HA -0.033 nan 4.420 nan 0.000 0.237 83 P C 1.151 178.387 177.300 -0.107 0.000 1.178 83 P CA 1.080 64.058 63.100 -0.204 0.000 0.766 83 P CB 0.153 31.739 31.700 -0.191 0.000 0.876 84 S N -0.221 115.431 115.700 -0.080 0.000 2.452 84 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 84 S C 1.799 176.382 174.600 -0.029 0.000 1.057 84 S CA 0.993 59.170 58.200 -0.038 0.000 0.949 84 S CB -0.624 62.565 63.200 -0.019 0.000 0.836 84 S HN 0.359 nan 8.310 nan 0.000 0.518 85 C N -0.022 119.266 119.300 -0.020 0.000 3.336 85 C HA 0.734 5.194 4.460 -0.000 0.000 0.291 85 C C 1.860 176.838 174.990 -0.020 0.000 1.363 85 C CA 0.163 59.175 59.018 -0.008 0.000 1.737 85 C CB -0.478 27.271 27.740 0.014 0.000 2.274 85 C HN 0.848 nan 8.230 nan 0.000 0.663 86 G N 1.969 110.735 108.800 -0.057 0.000 2.189 86 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 86 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 86 G C 0.240 175.067 174.900 -0.123 0.000 0.975 86 G CA 1.112 46.148 45.100 -0.107 0.000 0.644 86 G HN 1.354 nan 8.290 nan 0.000 0.537 87 T N -0.803 113.742 114.554 -0.015 0.000 2.932 87 T HA 0.438 4.788 4.350 -0.000 0.000 0.312 87 T C 0.305 174.952 174.700 -0.089 0.000 1.071 87 T CA 0.204 62.296 62.100 -0.013 0.000 1.128 87 T CB 0.913 69.748 68.868 -0.055 0.000 0.984 87 T HN 0.398 nan 8.240 nan 0.000 0.549 88 H N 1.247 120.213 119.070 -0.173 0.000 2.548 88 H HA 0.503 5.059 4.556 -0.000 0.000 0.331 88 H C -0.855 174.282 175.328 -0.319 0.000 1.093 88 H CA -0.226 55.753 56.048 -0.115 0.000 1.367 88 H CB 0.450 30.180 29.762 -0.054 0.000 1.455 88 H HN 0.662 nan 8.280 nan 0.000 0.519 89 Y N 0.734 121.155 120.300 0.201 0.000 2.462 89 Y HA 0.393 4.943 4.550 -0.000 0.000 0.346 89 Y C 0.042 176.033 175.900 0.153 0.000 0.976 89 Y CA -0.920 57.281 58.100 0.168 0.000 1.044 89 Y CB 1.931 40.509 38.460 0.196 0.000 1.230 89 Y HN 0.404 nan 8.280 nan 0.000 0.455 90 K N 2.722 123.275 120.400 0.255 0.000 2.443 90 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 90 K C -1.632 175.064 176.600 0.159 0.000 0.933 90 K CA -0.959 55.442 56.287 0.189 0.000 0.792 90 K CB 1.880 34.458 32.500 0.130 0.000 1.185 90 K HN 0.629 nan 8.250 nan 0.000 0.425 91 L N 4.161 125.471 121.223 0.146 0.000 2.416 91 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 91 L C -0.430 176.497 176.870 0.096 0.000 1.161 91 L CA 0.159 55.069 54.840 0.116 0.000 0.845 91 L CB 1.180 43.308 42.059 0.116 0.000 1.119 91 L HN 0.390 nan 8.230 nan 0.000 0.464 92 V N 3.108 123.072 119.914 0.083 0.000 2.266 92 V HA 0.469 4.589 4.120 -0.000 0.000 0.266 92 V C -2.407 173.734 176.094 0.079 0.000 1.036 92 V CA -2.025 60.320 62.300 0.073 0.000 0.828 92 V CB 0.323 32.183 31.823 0.062 0.000 1.081 92 V HN 0.672 nan 8.190 nan 0.000 0.449 93 P HA 0.165 nan 4.420 nan 0.000 0.255 93 P C -0.035 177.365 177.300 0.167 0.000 1.173 93 P CA 1.403 64.579 63.100 0.126 0.000 0.780 93 P CB -0.385 31.383 31.700 0.114 0.000 0.758 94 H N 2.217 121.296 119.070 0.015 0.000 3.144 94 H HA -0.168 4.388 4.556 -0.000 0.000 0.174 94 H C 0.156 175.480 175.328 -0.006 0.000 1.077 94 H CA 0.024 56.071 56.048 -0.001 0.000 1.255 94 H CB -0.685 29.078 29.762 0.001 0.000 1.848 94 H HN 0.364 nan 8.280 nan 0.000 0.318 95 Q N -0.991 118.935 119.800 0.209 0.000 7.946 95 Q HA -0.141 4.199 4.340 -0.000 0.000 0.369 95 Q C 1.588 177.418 176.000 -0.285 0.000 0.950 95 Q CA 1.182 57.118 55.803 0.222 0.000 0.540 95 Q CB -1.306 27.520 28.738 0.147 0.000 0.156 95 Q HN 0.776 nan 8.270 nan 0.000 0.898 96 L N 0.650 121.663 121.223 -0.350 0.000 3.401 96 L HA -0.351 3.989 4.340 -0.000 0.000 0.128 96 L C 0.414 176.904 176.870 -0.634 0.000 4.403 96 L CA 2.969 57.566 54.840 -0.406 0.000 0.545 96 L CB -0.924 40.903 42.059 -0.387 0.000 3.516 96 L HN 0.559 nan 8.230 nan 0.000 0.570 97 A N -0.793 121.749 122.820 -0.464 0.000 2.301 97 A HA 0.596 4.916 4.320 -0.000 0.000 0.298 97 A C -0.678 176.716 177.584 -0.317 0.000 1.185 97 A CA -0.041 51.768 52.037 -0.379 0.000 0.830 97 A CB 0.078 19.009 19.000 -0.114 0.000 1.112 97 A HN 0.638 nan 8.150 nan 0.000 0.508 98 H N 0.000 119.098 119.070 0.046 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.075 56.048 0.045 0.000 1.023 98 H CB 0.000 29.782 29.762 0.033 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496