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 2qd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.724 31.700 0.041 0.000 0.726 2 Q N 0.881 120.693 119.800 0.020 0.000 2.333 2 Q HA 0.638 4.978 4.340 -0.001 0.000 0.265 2 Q C -1.086 174.924 176.000 0.017 0.000 0.989 2 Q CA -0.616 55.196 55.803 0.014 0.000 0.842 2 Q CB 0.956 29.704 28.738 0.017 0.000 1.262 2 Q HN 0.378 nan 8.270 nan 0.000 0.451 3 I N 4.183 124.757 120.570 0.007 0.000 2.330 3 I HA 0.256 4.426 4.170 -0.001 0.000 0.289 3 I C 0.554 176.665 176.117 -0.010 0.000 1.001 3 I CA -0.634 60.671 61.300 0.009 0.000 1.193 3 I CB 1.635 39.638 38.000 0.004 0.000 1.345 3 I HN 0.677 nan 8.210 nan 0.000 0.461 4 T N 3.572 118.127 114.554 0.001 0.000 2.788 4 T HA 0.459 4.809 4.350 -0.001 0.000 0.280 4 T C 0.469 175.117 174.700 -0.087 0.000 0.984 4 T CA -0.552 61.506 62.100 -0.069 0.000 0.972 4 T CB 1.267 70.109 68.868 -0.043 0.000 1.039 4 T HN 0.481 nan 8.240 nan 0.000 0.530 5 L N -0.493 120.590 121.223 -0.233 0.000 3.066 5 L HA 0.330 4.669 4.340 -0.001 0.000 0.265 5 L C 1.162 177.958 176.870 -0.124 0.000 1.232 5 L CA -0.557 54.184 54.840 -0.166 0.000 1.031 5 L CB -0.166 41.780 42.059 -0.189 0.000 1.379 5 L HN 0.772 nan 8.230 nan 0.000 0.563 6 W N 1.839 123.134 121.300 -0.008 0.000 2.374 6 W HA -0.127 4.532 4.660 -0.001 0.000 0.288 6 W C 1.346 177.860 176.519 -0.009 0.000 1.218 6 W CA 0.452 57.792 57.345 -0.009 0.000 1.245 6 W CB 0.159 29.616 29.460 -0.006 0.000 1.126 6 W HN 0.128 nan 8.180 nan 0.000 0.545 7 K N -0.205 120.318 120.400 0.204 0.000 2.400 7 K HA 0.500 4.820 4.320 -0.001 0.000 0.246 7 K C -0.187 176.451 176.600 0.062 0.000 0.995 7 K CA -0.988 55.369 56.287 0.117 0.000 0.840 7 K CB 1.040 33.601 32.500 0.101 0.000 1.293 7 K HN -0.276 nan 8.250 nan 0.000 0.445 8 R N 1.383 121.907 120.500 0.041 0.000 2.538 8 R HA 0.051 4.391 4.340 -0.001 0.000 0.282 8 R C -1.935 174.376 176.300 0.019 0.000 1.009 8 R CA -1.120 54.992 56.100 0.020 0.000 1.063 8 R CB -0.020 30.288 30.300 0.014 0.000 0.945 8 R HN 0.505 nan 8.270 nan 0.000 0.414 9 P HA 0.097 nan 4.420 nan 0.000 0.238 9 P C -0.630 176.674 177.300 0.006 0.000 1.794 9 P CA 0.115 63.219 63.100 0.007 0.000 1.088 9 P CB 0.120 31.817 31.700 -0.005 0.000 1.923 10 L N 3.232 124.462 121.223 0.012 0.000 2.326 10 L HA 0.476 4.816 4.340 -0.001 0.000 0.278 10 L C 0.912 177.789 176.870 0.013 0.000 1.092 10 L CA -0.734 54.112 54.840 0.010 0.000 0.810 10 L CB 1.489 43.555 42.059 0.011 0.000 1.153 10 L HN 0.131 nan 8.230 nan 0.000 0.439 11 V N -0.770 119.151 119.914 0.011 0.000 3.102 11 V HA 0.598 4.717 4.120 -0.001 0.000 0.312 11 V C -0.115 175.987 176.094 0.013 0.000 1.135 11 V CA -0.679 61.631 62.300 0.016 0.000 1.022 11 V CB 1.895 33.730 31.823 0.020 0.000 1.056 11 V HN 0.628 nan 8.190 nan 0.000 0.436 12 T N 4.142 118.706 114.554 0.016 0.000 2.817 12 T HA 0.669 5.018 4.350 -0.001 0.000 0.293 12 T C -0.004 174.704 174.700 0.015 0.000 0.964 12 T CA 0.129 62.236 62.100 0.012 0.000 1.085 12 T CB 0.420 69.295 68.868 0.011 0.000 0.921 12 T HN 0.940 nan 8.240 nan 0.000 0.502 13 I N -0.293 120.283 120.570 0.009 0.000 2.846 13 I HA 0.739 4.909 4.170 -0.001 0.000 0.307 13 I C -0.711 175.406 176.117 0.001 0.000 1.053 13 I CA -1.211 60.094 61.300 0.008 0.000 1.050 13 I CB 2.255 40.258 38.000 0.005 0.000 1.239 13 I HN 0.318 nan 8.210 nan 0.000 0.439 14 K N 5.137 125.537 120.400 0.001 0.000 2.413 14 K HA 0.661 4.980 4.320 -0.001 0.000 0.257 14 K C -1.839 174.755 176.600 -0.011 0.000 0.946 14 K CA -0.692 55.591 56.287 -0.006 0.000 0.823 14 K CB 2.202 34.699 32.500 -0.005 0.000 1.109 14 K HN 0.814 nan 8.250 nan 0.000 0.427 15 I N 1.988 122.546 120.570 -0.021 0.000 2.607 15 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 15 I C 0.387 176.477 176.117 -0.045 0.000 1.129 15 I CA 0.044 61.324 61.300 -0.032 0.000 1.042 15 I CB 1.815 39.792 38.000 -0.038 0.000 1.242 15 I HN 0.861 nan 8.210 nan 0.000 0.421 16 G N 4.658 113.426 108.800 -0.052 0.000 2.321 16 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.287 16 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.287 16 G C 1.049 175.924 174.900 -0.041 0.000 1.018 16 G CA 0.615 45.679 45.100 -0.059 0.000 0.855 16 G HN 2.109 nan 8.290 nan 0.000 0.507 17 G N -2.149 106.634 108.800 -0.029 0.000 2.184 17 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.264 17 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.264 17 G C 0.196 175.084 174.900 -0.021 0.000 0.975 17 G CA 1.057 46.144 45.100 -0.022 0.000 0.642 17 G HN 1.198 nan 8.290 nan 0.000 0.536 18 Q N -0.391 119.394 119.800 -0.025 0.000 2.312 18 Q HA 0.679 5.018 4.340 -0.001 0.000 0.263 18 Q C 0.019 176.008 176.000 -0.018 0.000 0.995 18 Q CA -0.744 55.045 55.803 -0.023 0.000 0.853 18 Q CB 1.978 30.698 28.738 -0.029 0.000 1.300 18 Q HN 0.332 nan 8.270 nan 0.000 0.448 19 L N 2.808 124.023 121.223 -0.014 0.000 2.305 19 L HA 0.428 4.768 4.340 -0.001 0.000 0.281 19 L C -0.048 176.816 176.870 -0.010 0.000 1.085 19 L CA 0.036 54.871 54.840 -0.010 0.000 0.813 19 L CB 0.502 42.557 42.059 -0.007 0.000 1.157 19 L HN 0.434 nan 8.230 nan 0.000 0.436 20 K N 2.266 122.661 120.400 -0.009 0.000 2.480 20 K HA 0.472 4.792 4.320 -0.001 0.000 0.258 20 K C -1.227 175.370 176.600 -0.004 0.000 0.990 20 K CA -1.069 55.212 56.287 -0.009 0.000 0.857 20 K CB 2.325 34.817 32.500 -0.013 0.000 1.384 20 K HN 0.313 nan 8.250 nan 0.000 0.446 21 E N 0.824 121.021 120.200 -0.004 0.000 2.216 21 E HA 0.574 4.923 4.350 -0.001 0.000 0.279 21 E C -1.039 175.560 176.600 -0.002 0.000 0.997 21 E CA -0.458 55.942 56.400 -0.001 0.000 0.817 21 E CB 1.882 31.582 29.700 0.000 0.000 1.096 21 E HN 0.667 nan 8.360 nan 0.000 0.393 22 A N 3.020 125.840 122.820 0.000 0.000 2.556 22 A HA 0.580 4.900 4.320 -0.001 0.000 0.294 22 A C -1.146 176.438 177.584 -0.001 0.000 1.091 22 A CA -0.704 51.332 52.037 -0.002 0.000 0.704 22 A CB 1.172 20.171 19.000 -0.002 0.000 1.300 22 A HN 0.533 nan 8.150 nan 0.000 0.406 23 L N 1.800 123.021 121.223 -0.003 0.000 2.265 23 L HA 0.347 4.687 4.340 -0.001 0.000 0.288 23 L C -0.727 176.139 176.870 -0.007 0.000 1.058 23 L CA -0.524 54.313 54.840 -0.005 0.000 0.809 23 L CB 0.918 42.973 42.059 -0.007 0.000 1.179 23 L HN 0.628 nan 8.230 nan 0.000 0.429 24 L N 4.455 125.674 121.223 -0.008 0.000 2.407 24 L HA 0.158 4.497 4.340 -0.001 0.000 0.282 24 L C -0.290 176.571 176.870 -0.015 0.000 1.110 24 L CA 0.110 54.943 54.840 -0.012 0.000 0.863 24 L CB 0.204 42.255 42.059 -0.013 0.000 1.207 24 L HN 0.508 nan 8.230 nan 0.000 0.454 25 D N 1.931 122.322 120.400 -0.015 0.000 2.420 25 D HA 0.105 4.745 4.640 -0.001 0.000 0.255 25 D C 1.184 177.474 176.300 -0.017 0.000 1.185 25 D CA -0.398 53.591 54.000 -0.017 0.000 0.904 25 D CB 1.437 42.227 40.800 -0.017 0.000 1.102 25 D HN 0.557 nan 8.370 nan 0.000 0.534 26 T N -0.259 114.284 114.554 -0.018 0.000 3.007 26 T HA 0.005 4.354 4.350 -0.001 0.000 0.270 26 T C 1.731 176.422 174.700 -0.015 0.000 1.107 26 T CA 0.767 62.858 62.100 -0.015 0.000 1.118 26 T CB 0.033 68.894 68.868 -0.012 0.000 0.889 26 T HN 0.299 nan 8.240 nan 0.000 0.506 27 G N 0.710 109.498 108.800 -0.021 0.000 2.920 27 G HA2 0.473 4.433 3.960 -0.001 0.000 0.208 27 G HA3 0.473 4.433 3.960 -0.001 0.000 0.208 27 G C 0.473 175.359 174.900 -0.023 0.000 1.159 27 G CA 0.040 45.127 45.100 -0.023 0.000 0.784 27 G HN 0.820 nan 8.290 nan 0.000 0.535 28 A N 0.534 123.342 122.820 -0.019 0.000 2.260 28 A HA 0.519 4.838 4.320 -0.001 0.000 0.314 28 A C 0.713 178.290 177.584 -0.010 0.000 1.257 28 A CA -0.486 51.540 52.037 -0.018 0.000 0.871 28 A CB 0.784 19.774 19.000 -0.016 0.000 1.166 28 A HN 0.057 nan 8.150 nan 0.000 0.522 29 D N 1.005 121.401 120.400 -0.008 0.000 2.144 29 D HA -0.049 4.590 4.640 -0.001 0.000 0.200 29 D C -0.078 176.225 176.300 0.006 0.000 0.978 29 D CA 1.520 55.520 54.000 0.000 0.000 0.833 29 D CB 0.228 41.030 40.800 0.004 0.000 0.961 29 D HN 0.626 nan 8.370 nan 0.000 0.470 30 D N -0.510 119.894 120.400 0.006 0.000 2.423 30 D HA 0.253 4.892 4.640 -0.001 0.000 0.235 30 D C -0.334 175.972 176.300 0.011 0.000 1.011 30 D CA -0.375 53.633 54.000 0.014 0.000 0.963 30 D CB 1.518 42.331 40.800 0.022 0.000 1.349 30 D HN -0.284 nan 8.370 nan 0.000 0.508 31 T N 0.549 115.114 114.554 0.017 0.000 2.771 31 T HA 0.459 4.809 4.350 -0.001 0.000 0.291 31 T C -0.128 174.583 174.700 0.019 0.000 0.954 31 T CA -0.453 61.656 62.100 0.014 0.000 1.045 31 T CB 0.789 69.667 68.868 0.016 0.000 0.917 31 T HN 0.066 nan 8.240 nan 0.000 0.484 32 V N 5.381 125.301 119.914 0.010 0.000 2.525 32 V HA 0.508 4.628 4.120 -0.001 0.000 0.299 32 V C -0.661 175.434 176.094 0.001 0.000 1.034 32 V CA -0.953 61.353 62.300 0.010 0.000 0.863 32 V CB 1.615 33.440 31.823 0.004 0.000 0.999 32 V HN 0.708 nan 8.190 nan 0.000 0.423 33 I N 2.445 123.015 120.570 -0.000 0.000 2.603 33 I HA 0.481 4.651 4.170 -0.001 0.000 0.300 33 I C 0.614 176.721 176.117 -0.017 0.000 1.017 33 I CA -0.806 60.486 61.300 -0.013 0.000 1.098 33 I CB 2.046 40.032 38.000 -0.023 0.000 1.279 33 I HN 0.691 nan 8.210 nan 0.000 0.437 34 E N 3.524 123.712 120.200 -0.020 0.000 2.438 34 E HA -0.003 4.347 4.350 -0.001 0.000 0.261 34 E C -0.211 176.369 176.600 -0.033 0.000 1.103 34 E CA -0.241 56.146 56.400 -0.023 0.000 0.959 34 E CB 0.522 30.210 29.700 -0.020 0.000 0.958 34 E HN 0.357 nan 8.360 nan 0.000 0.447 35 E N 2.118 122.298 120.200 -0.033 0.000 2.558 35 E HA -0.007 4.342 4.350 -0.001 0.000 0.255 35 E C 0.152 176.721 176.600 -0.051 0.000 0.968 35 E CA 0.797 57.170 56.400 -0.044 0.000 0.939 35 E CB 0.093 29.768 29.700 -0.041 0.000 0.921 35 E HN 0.371 nan 8.360 nan 0.000 0.477 36 M N -1.033 118.525 119.600 -0.070 0.000 2.643 36 M HA 0.374 4.854 4.480 -0.001 0.000 0.276 36 M C -1.131 175.100 176.300 -0.115 0.000 1.200 36 M CA -0.876 54.375 55.300 -0.082 0.000 0.863 36 M CB 1.849 34.397 32.600 -0.087 0.000 1.711 36 M HN 0.003 nan 8.290 nan 0.000 0.492 37 S N 1.724 117.360 115.700 -0.106 0.000 2.562 37 S HA 0.782 5.252 4.470 -0.001 0.000 0.275 37 S C -0.649 173.823 174.600 -0.214 0.000 1.281 37 S CA -0.636 57.492 58.200 -0.120 0.000 1.045 37 S CB 0.579 63.747 63.200 -0.054 0.000 0.962 37 S HN 0.498 nan 8.310 nan 0.000 0.503 38 L N 3.744 124.749 121.223 -0.364 0.000 2.371 38 L HA 0.565 4.905 4.340 -0.001 0.000 0.262 38 L C -2.256 174.506 176.870 -0.181 0.000 1.006 38 L CA -2.266 52.310 54.840 -0.440 0.000 0.818 38 L CB 2.004 43.515 42.059 -0.913 0.000 1.354 38 L HN 0.413 nan 8.230 nan 0.000 0.415 39 P HA 0.462 nan 4.420 nan 0.000 0.276 39 P C 0.009 177.422 177.300 0.188 0.000 1.244 39 P CA 0.154 63.297 63.100 0.072 0.000 0.801 39 P CB 1.205 32.929 31.700 0.040 0.000 1.006 40 G N 0.734 109.664 108.800 0.217 0.000 2.660 40 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.247 40 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.247 40 G C -0.787 174.289 174.900 0.294 0.000 1.328 40 G CA -0.849 44.382 45.100 0.219 0.000 0.884 40 G HN 0.678 nan 8.290 nan 0.000 0.531 41 R N -0.260 120.346 120.500 0.176 0.000 2.577 41 R HA 0.644 4.984 4.340 -0.001 0.000 0.269 41 R C 0.360 176.705 176.300 0.075 0.000 1.084 41 R CA 0.320 56.457 56.100 0.062 0.000 1.163 41 R CB 0.787 31.061 30.300 -0.043 0.000 1.100 41 R HN 0.805 nan 8.270 nan 0.000 0.547 42 W N 0.045 121.206 121.300 -0.231 0.000 3.042 42 W HA 0.508 5.169 4.660 0.001 0.000 0.342 42 W C -1.651 174.720 176.519 -0.246 0.000 1.240 42 W CA -1.063 56.023 57.345 -0.433 0.000 1.166 42 W CB 0.860 29.716 29.460 -1.006 0.000 1.469 42 W HN 0.550 nan 8.180 nan 0.000 0.579 43 K N 0.950 121.410 120.400 0.099 0.000 2.508 43 K HA 0.625 4.945 4.320 -0.001 0.000 0.260 43 K C -2.977 173.783 176.600 0.265 0.000 0.949 43 K CA -1.837 54.465 56.287 0.025 0.000 0.834 43 K CB 2.614 35.082 32.500 -0.052 0.000 1.365 43 K HN 0.000 nan 8.250 nan 0.000 0.437 44 P HA 0.184 nan 4.420 nan 0.000 0.274 44 P C -1.329 176.041 177.300 0.117 0.000 1.231 44 P CA -0.287 62.949 63.100 0.227 0.000 0.790 44 P CB 1.035 32.857 31.700 0.204 0.000 0.951 45 K N 1.612 122.073 120.400 0.101 0.000 2.532 45 K HA 0.549 4.869 4.320 -0.001 0.000 0.265 45 K C -1.142 175.513 176.600 0.091 0.000 0.948 45 K CA -0.748 55.588 56.287 0.082 0.000 0.842 45 K CB 1.799 34.347 32.500 0.080 0.000 1.392 45 K HN 0.392 nan 8.250 nan 0.000 0.436 46 M N 4.909 124.573 119.600 0.107 0.000 2.294 46 M HA 0.466 4.945 4.480 -0.001 0.000 0.335 46 M C -0.464 176.002 176.300 0.277 0.000 1.079 46 M CA -0.969 54.438 55.300 0.178 0.000 0.982 46 M CB 1.410 34.079 32.600 0.115 0.000 1.651 46 M HN 0.532 nan 8.290 nan 0.000 0.437 47 I N -0.557 120.176 120.570 0.271 0.000 2.608 47 I HA 1.010 5.180 4.170 -0.001 0.000 0.295 47 I C -0.439 175.611 176.117 -0.112 0.000 1.049 47 I CA -0.731 60.647 61.300 0.131 0.000 1.063 47 I CB 2.223 40.245 38.000 0.036 0.000 1.248 47 I HN 0.667 nan 8.210 nan 0.000 0.424 48 G N 2.366 110.836 108.800 -0.549 0.000 2.524 48 G HA2 0.807 4.766 3.960 -0.001 0.000 0.310 48 G HA3 0.807 4.766 3.960 -0.001 0.000 0.310 48 G C -0.802 173.756 174.900 -0.570 0.000 1.279 48 G CA -0.603 43.770 45.100 -1.212 0.000 0.974 48 G HN 1.114 nan 8.290 nan 0.000 0.484 49 G N -0.955 107.577 108.800 -0.446 0.000 2.815 49 G HA2 0.451 4.410 3.960 -0.001 0.000 0.305 49 G HA3 0.451 4.410 3.960 -0.001 0.000 0.305 49 G C 0.748 175.542 174.900 -0.176 0.000 1.277 49 G CA 0.377 45.337 45.100 -0.233 0.000 0.795 49 G HN 0.779 nan 8.290 nan 0.000 0.528 50 V N 0.774 120.623 119.914 -0.108 0.000 2.233 50 V HA -0.115 4.004 4.120 -0.001 0.000 0.252 50 V C 2.622 178.681 176.094 -0.059 0.000 1.063 50 V CA 3.043 65.301 62.300 -0.071 0.000 1.032 50 V CB -0.584 31.210 31.823 -0.049 0.000 0.645 50 V HN 0.943 nan 8.190 nan 0.000 0.446 51 G N -2.056 106.713 108.800 -0.052 0.000 3.314 51 G HA2 0.496 4.455 3.960 -0.001 0.000 0.238 51 G HA3 0.496 4.455 3.960 -0.001 0.000 0.238 51 G C 0.517 175.412 174.900 -0.009 0.000 1.184 51 G CA 0.784 45.870 45.100 -0.024 0.000 0.806 51 G HN 1.111 nan 8.290 nan 0.000 0.536 52 G N -0.584 108.189 108.800 -0.046 0.000 2.384 52 G HA2 0.021 3.981 3.960 -0.001 0.000 0.204 52 G HA3 0.021 3.981 3.960 -0.001 0.000 0.204 52 G C -0.816 174.026 174.900 -0.097 0.000 1.237 52 G CA -0.994 44.116 45.100 0.017 0.000 1.060 52 G HN 0.223 nan 8.290 nan 0.000 0.514 53 F N 0.768 120.720 119.950 0.004 0.000 2.483 53 F HA 0.816 5.342 4.527 -0.001 0.000 0.329 53 F C 1.038 176.841 175.800 0.004 0.000 1.064 53 F CA -0.323 57.680 58.000 0.005 0.000 0.986 53 F CB 1.795 40.799 39.000 0.006 0.000 1.218 53 F HN 0.648 nan 8.300 nan 0.000 0.484 54 I N -0.733 119.947 120.570 0.183 0.000 2.785 54 I HA 0.548 4.717 4.170 -0.001 0.000 0.302 54 I C -1.059 175.130 176.117 0.120 0.000 1.069 54 I CA -1.107 60.261 61.300 0.113 0.000 1.045 54 I CB 2.149 40.180 38.000 0.052 0.000 1.236 54 I HN 0.445 nan 8.210 nan 0.000 0.429 55 K N 4.347 124.795 120.400 0.081 0.000 2.234 55 K HA 0.629 4.949 4.320 -0.001 0.000 0.282 55 K C -0.796 175.827 176.600 0.038 0.000 1.039 55 K CA -0.534 55.793 56.287 0.066 0.000 0.928 55 K CB 1.437 33.968 32.500 0.051 0.000 1.039 55 K HN 0.682 nan 8.250 nan 0.000 0.470 56 V N 0.848 120.786 119.914 0.039 0.000 3.102 56 V HA 0.620 4.740 4.120 -0.001 0.000 0.312 56 V C -0.907 175.183 176.094 -0.006 0.000 1.135 56 V CA -1.269 61.038 62.300 0.011 0.000 1.022 56 V CB 1.771 33.614 31.823 0.033 0.000 1.056 56 V HN 0.763 nan 8.190 nan 0.000 0.436 57 R N 1.522 121.975 120.500 -0.078 0.000 2.294 57 R HA 0.473 4.813 4.340 -0.001 0.000 0.319 57 R C -0.631 175.648 176.300 -0.034 0.000 0.984 57 R CA -0.433 55.570 56.100 -0.162 0.000 0.861 57 R CB 1.702 31.606 30.300 -0.660 0.000 1.104 57 R HN 0.882 nan 8.270 nan 0.000 0.451 58 Q N 3.518 123.328 119.800 0.017 0.000 2.331 58 Q HA 0.196 4.536 4.340 -0.001 0.000 0.257 58 Q C -1.452 174.546 176.000 -0.004 0.000 0.957 58 Q CA -0.428 55.409 55.803 0.057 0.000 0.923 58 Q CB 0.695 29.477 28.738 0.073 0.000 1.212 58 Q HN 0.517 nan 8.270 nan 0.000 0.443 59 Y N 2.439 122.810 120.300 0.118 0.000 2.341 59 Y HA 0.307 4.856 4.550 -0.001 0.000 0.337 59 Y C -0.092 175.855 175.900 0.078 0.000 1.014 59 Y CA -0.728 57.443 58.100 0.119 0.000 1.111 59 Y CB 1.425 39.937 38.460 0.086 0.000 1.194 59 Y HN 0.578 nan 8.280 nan 0.000 0.462 60 D N 2.068 122.592 120.400 0.207 0.000 2.326 60 D HA 0.193 4.833 4.640 -0.001 0.000 0.251 60 D C -0.405 175.966 176.300 0.118 0.000 1.023 60 D CA -0.392 53.686 54.000 0.130 0.000 0.966 60 D CB 1.212 42.063 40.800 0.086 0.000 1.156 60 D HN 0.576 nan 8.370 nan 0.000 0.494 61 Q N -0.170 119.678 119.800 0.081 0.000 2.460 61 Q HA -0.159 4.181 4.340 -0.001 0.000 0.311 61 Q C -0.636 175.400 176.000 0.060 0.000 1.396 61 Q CA 0.392 56.232 55.803 0.062 0.000 0.838 61 Q CB -0.908 27.864 28.738 0.056 0.000 1.140 61 Q HN 0.352 nan 8.270 nan 0.000 0.415 62 I N 1.183 121.787 120.570 0.057 0.000 2.359 62 I HA 0.380 4.550 4.170 -0.001 0.000 0.294 62 I C 0.812 176.942 176.117 0.021 0.000 0.987 62 I CA -0.693 60.627 61.300 0.033 0.000 1.225 62 I CB 1.274 39.289 38.000 0.025 0.000 1.366 62 I HN 0.176 nan 8.210 nan 0.000 0.466 63 I N 6.743 127.320 120.570 0.011 0.000 2.395 63 I HA 0.365 4.535 4.170 -0.001 0.000 0.289 63 I C 0.036 176.156 176.117 0.004 0.000 1.023 63 I CA -0.189 61.117 61.300 0.011 0.000 1.350 63 I CB 0.969 38.975 38.000 0.010 0.000 1.409 63 I HN 0.308 nan 8.210 nan 0.000 0.507 64 I N 5.511 126.087 120.570 0.010 0.000 2.582 64 I HA 0.300 4.469 4.170 -0.001 0.000 0.292 64 I C -0.295 175.834 176.117 0.019 0.000 1.066 64 I CA -0.668 60.637 61.300 0.009 0.000 1.053 64 I CB 2.348 40.353 38.000 0.008 0.000 1.241 64 I HN 0.588 nan 8.210 nan 0.000 0.421 65 E N 6.403 126.613 120.200 0.018 0.000 2.146 65 E HA 0.512 4.862 4.350 -0.001 0.000 0.282 65 E C -1.283 175.340 176.600 0.038 0.000 0.989 65 E CA -0.520 55.898 56.400 0.029 0.000 0.799 65 E CB 1.186 30.896 29.700 0.015 0.000 1.088 65 E HN 0.428 nan 8.360 nan 0.000 0.397 66 I N 3.830 124.440 120.570 0.067 0.000 2.382 66 I HA 0.283 4.452 4.170 -0.001 0.000 0.285 66 I C 0.367 176.552 176.117 0.114 0.000 1.007 66 I CA -0.505 60.834 61.300 0.065 0.000 1.142 66 I CB 1.680 39.707 38.000 0.044 0.000 1.289 66 I HN 0.763 nan 8.210 nan 0.000 0.453 67 A N 4.897 127.768 122.820 0.084 0.000 2.665 67 A HA -0.109 4.210 4.320 -0.001 0.000 0.301 67 A C 1.497 179.160 177.584 0.131 0.000 1.509 67 A CA 1.088 53.185 52.037 0.100 0.000 0.789 67 A CB -1.771 17.293 19.000 0.107 0.000 1.024 67 A HN 1.790 nan 8.150 nan 0.000 0.460 68 G N -2.532 106.306 108.800 0.062 0.000 2.175 68 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.244 68 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.244 68 G C -0.131 174.690 174.900 -0.132 0.000 0.982 68 G CA 0.841 45.917 45.100 -0.039 0.000 0.641 68 G HN 1.690 nan 8.290 nan 0.000 0.527 69 H N 0.514 119.584 119.070 0.001 0.000 2.481 69 H HA 0.598 5.153 4.556 -0.001 0.000 0.333 69 H C 0.203 175.532 175.328 0.001 0.000 1.066 69 H CA -0.487 55.562 56.048 0.001 0.000 1.209 69 H CB 1.202 30.966 29.762 0.002 0.000 1.445 69 H HN 0.153 nan 8.280 nan 0.000 0.488 70 K N 2.038 122.495 120.400 0.096 0.000 2.249 70 K HA 0.686 5.005 4.320 -0.001 0.000 0.280 70 K C -0.604 176.033 176.600 0.061 0.000 1.033 70 K CA -0.458 55.864 56.287 0.058 0.000 0.946 70 K CB 1.066 33.584 32.500 0.030 0.000 1.005 70 K HN 0.682 nan 8.250 nan 0.000 0.469 71 A N 3.348 126.194 122.820 0.044 0.000 2.556 71 A HA 0.679 4.999 4.320 -0.001 0.000 0.294 71 A C -1.548 176.052 177.584 0.027 0.000 1.091 71 A CA -0.772 51.286 52.037 0.035 0.000 0.704 71 A CB 1.174 20.192 19.000 0.030 0.000 1.300 71 A HN 0.756 nan 8.150 nan 0.000 0.406 72 I N 0.348 120.933 120.570 0.025 0.000 2.608 72 I HA 0.780 4.949 4.170 -0.001 0.000 0.295 72 I C 0.166 176.300 176.117 0.028 0.000 1.049 72 I CA 0.167 61.482 61.300 0.026 0.000 1.063 72 I CB 2.146 40.161 38.000 0.025 0.000 1.248 72 I HN 1.177 nan 8.210 nan 0.000 0.424 73 G N 3.528 112.348 108.800 0.033 0.000 2.341 73 G HA2 0.234 4.193 3.960 -0.001 0.000 0.299 73 G HA3 0.234 4.193 3.960 -0.001 0.000 0.299 73 G C -1.390 173.541 174.900 0.052 0.000 1.274 73 G CA -0.569 44.553 45.100 0.038 0.000 0.853 73 G HN 0.451 nan 8.290 nan 0.000 0.493 74 T N 0.241 114.828 114.554 0.056 0.000 2.869 74 T HA 0.532 4.882 4.350 -0.001 0.000 0.295 74 T C -0.186 174.560 174.700 0.077 0.000 0.987 74 T CA -0.006 62.141 62.100 0.078 0.000 1.109 74 T CB 1.336 70.245 68.868 0.069 0.000 0.932 74 T HN 0.572 nan 8.240 nan 0.000 0.518 75 V N 4.880 124.860 119.914 0.108 0.000 2.540 75 V HA 0.439 4.559 4.120 -0.001 0.000 0.302 75 V C -0.223 175.958 176.094 0.146 0.000 1.035 75 V CA -0.904 61.453 62.300 0.094 0.000 0.873 75 V CB 1.689 33.546 31.823 0.056 0.000 0.992 75 V HN 0.707 nan 8.190 nan 0.000 0.428 76 L N 4.884 126.168 121.223 0.102 0.000 2.307 76 L HA 0.688 5.028 4.340 -0.001 0.000 0.282 76 L C -0.658 176.262 176.870 0.083 0.000 1.051 76 L CA -0.754 54.148 54.840 0.104 0.000 0.804 76 L CB 1.755 43.853 42.059 0.065 0.000 1.197 76 L HN 0.332 nan 8.230 nan 0.000 0.431 77 V N 2.010 121.980 119.914 0.094 0.000 2.487 77 V HA 0.927 5.046 4.120 -0.001 0.000 0.298 77 V C 0.317 176.411 176.094 -0.001 0.000 1.028 77 V CA -0.223 62.102 62.300 0.043 0.000 0.860 77 V CB 1.330 33.192 31.823 0.065 0.000 0.991 77 V HN 1.028 nan 8.190 nan 0.000 0.427 78 G N 5.233 114.026 108.800 -0.012 0.000 2.341 78 G HA2 0.438 4.398 3.960 -0.001 0.000 0.299 78 G HA3 0.438 4.398 3.960 -0.001 0.000 0.299 78 G C -3.166 171.726 174.900 -0.014 0.000 1.274 78 G CA -0.483 44.605 45.100 -0.020 0.000 0.853 78 G HN 0.373 nan 8.290 nan 0.000 0.493 79 P HA 0.201 nan 4.420 nan 0.000 0.218 79 P C 0.265 177.562 177.300 -0.005 0.000 1.793 79 P CA 0.195 63.290 63.100 -0.007 0.000 0.941 79 P CB -0.045 31.653 31.700 -0.003 0.000 1.919 80 T N 2.094 116.644 114.554 -0.007 0.000 2.907 80 T HA 0.208 4.558 4.350 -0.001 0.000 0.298 80 T C -1.205 173.489 174.700 -0.010 0.000 1.017 80 T CA -1.662 60.432 62.100 -0.009 0.000 1.118 80 T CB 0.483 69.345 68.868 -0.010 0.000 0.948 80 T HN 0.060 nan 8.240 nan 0.000 0.531 81 P HA 0.149 nan 4.420 nan 0.000 0.233 81 P C 0.038 177.332 177.300 -0.010 0.000 1.167 81 P CA 0.337 63.431 63.100 -0.010 0.000 0.770 81 P CB 0.227 31.921 31.700 -0.010 0.000 0.837 82 V N -0.124 119.783 119.914 -0.011 0.000 3.048 82 V HA 0.339 4.458 4.120 -0.001 0.000 0.303 82 V C -1.410 174.677 176.094 -0.010 0.000 1.214 82 V CA -1.089 61.205 62.300 -0.010 0.000 0.984 82 V CB 2.295 34.112 31.823 -0.009 0.000 1.054 82 V HN -0.201 nan 8.190 nan 0.000 0.430 83 N N 5.638 124.333 118.700 -0.010 0.000 2.475 83 N HA 0.389 5.129 4.740 -0.001 0.000 0.267 83 N C -0.806 174.699 175.510 -0.008 0.000 1.169 83 N CA -0.029 53.015 53.050 -0.009 0.000 0.947 83 N CB 0.986 39.467 38.487 -0.010 0.000 1.061 83 N HN 0.471 nan 8.380 nan 0.000 0.466 84 I N 3.584 124.150 120.570 -0.008 0.000 2.418 84 I HA 0.312 4.482 4.170 -0.001 0.000 0.287 84 I C -0.140 175.974 176.117 -0.005 0.000 1.008 84 I CA -0.620 60.675 61.300 -0.008 0.000 1.104 84 I CB 1.553 39.547 38.000 -0.010 0.000 1.264 84 I HN 0.204 nan 8.210 nan 0.000 0.438 85 I N 5.668 126.235 120.570 -0.005 0.000 2.297 85 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 85 I C 0.933 177.047 176.117 -0.006 0.000 1.033 85 I CA -0.009 61.289 61.300 -0.004 0.000 1.253 85 I CB 0.657 38.655 38.000 -0.004 0.000 1.396 85 I HN 0.582 nan 8.210 nan 0.000 0.476 86 G N 5.753 114.552 108.800 -0.002 0.000 2.557 86 G HA2 0.388 4.348 3.960 -0.001 0.000 0.302 86 G HA3 0.388 4.348 3.960 -0.001 0.000 0.302 86 G C 0.890 175.788 174.900 -0.003 0.000 1.311 86 G CA -0.541 44.557 45.100 -0.003 0.000 1.030 86 G HN 0.559 nan 8.290 nan 0.000 0.509 87 R N 0.115 120.614 120.500 -0.003 0.000 2.127 87 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 87 R C 2.407 178.707 176.300 0.000 0.000 1.134 87 R CA 1.471 57.569 56.100 -0.003 0.000 0.975 87 R CB -0.177 30.122 30.300 -0.002 0.000 0.865 87 R HN 0.711 nan 8.270 nan 0.000 0.447 88 N N 1.205 119.908 118.700 0.006 0.000 2.205 88 N HA -0.198 4.542 4.740 -0.001 0.000 0.186 88 N C 1.507 177.023 175.510 0.009 0.000 1.015 88 N CA 1.488 54.544 53.050 0.010 0.000 0.862 88 N CB -0.235 38.262 38.487 0.017 0.000 0.986 88 N HN 0.309 nan 8.380 nan 0.000 0.429 89 L N -0.298 120.928 121.223 0.006 0.000 2.470 89 L HA 0.227 4.567 4.340 -0.001 0.000 0.219 89 L C 2.397 179.263 176.870 -0.008 0.000 1.071 89 L CA -0.032 54.810 54.840 0.004 0.000 0.850 89 L CB -0.113 41.951 42.059 0.007 0.000 1.040 89 L HN -0.021 nan 8.230 nan 0.000 0.475 90 L N 0.261 121.476 121.223 -0.013 0.000 2.079 90 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 90 L C 2.827 179.679 176.870 -0.029 0.000 1.081 90 L CA 1.999 56.823 54.840 -0.026 0.000 0.752 90 L CB -1.040 41.005 42.059 -0.023 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.590 110.954 114.554 -0.017 0.000 2.788 91 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 91 T C 1.814 176.504 174.700 -0.017 0.000 1.044 91 T CA 0.881 62.972 62.100 -0.015 0.000 1.139 91 T CB -0.218 68.646 68.868 -0.006 0.000 0.867 91 T HN 0.263 nan 8.240 nan 0.000 0.454 92 Q N 1.220 121.013 119.800 -0.012 0.000 2.297 92 Q HA 0.167 4.507 4.340 -0.001 0.000 0.204 92 Q C 2.377 178.370 176.000 -0.012 0.000 0.962 92 Q CA 0.951 56.752 55.803 -0.003 0.000 0.879 92 Q CB -0.354 28.389 28.738 0.008 0.000 0.947 92 Q HN 0.906 nan 8.270 nan 0.000 0.462 93 I N -4.069 116.474 120.570 -0.045 0.000 3.875 93 I HA 0.377 4.547 4.170 -0.001 0.000 0.329 93 I C 0.781 176.810 176.117 -0.147 0.000 1.295 93 I CA 0.541 61.773 61.300 -0.114 0.000 1.129 93 I CB -0.035 37.849 38.000 -0.194 0.000 1.008 93 I HN 0.105 nan 8.210 nan 0.000 0.413 94 G N 1.761 110.514 108.800 -0.079 0.000 2.160 94 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.244 94 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.244 94 G C 0.315 175.174 174.900 -0.070 0.000 1.022 94 G CA 0.011 45.073 45.100 -0.063 0.000 0.741 94 G HN 0.942 nan 8.290 nan 0.000 0.508 95 A N 0.248 123.025 122.820 -0.072 0.000 2.401 95 A HA 0.816 5.135 4.320 -0.001 0.000 0.259 95 A C 0.781 178.344 177.584 -0.035 0.000 1.103 95 A CA 1.041 53.042 52.037 -0.060 0.000 0.789 95 A CB 0.513 19.477 19.000 -0.059 0.000 1.035 95 A HN 1.859 nan 8.150 nan 0.000 0.491 96 T N 0.065 114.603 114.554 -0.027 0.000 2.906 96 T HA 0.588 4.938 4.350 -0.001 0.000 0.295 96 T C -0.749 173.952 174.700 0.002 0.000 1.061 96 T CA -0.714 61.378 62.100 -0.013 0.000 1.000 96 T CB 1.125 69.982 68.868 -0.017 0.000 1.103 96 T HN 0.595 nan 8.240 nan 0.000 0.486 97 L N 2.441 123.679 121.223 0.025 0.000 2.275 97 L HA 0.559 4.898 4.340 -0.001 0.000 0.288 97 L C -0.589 176.336 176.870 0.090 0.000 1.046 97 L CA -0.271 54.610 54.840 0.068 0.000 0.805 97 L CB 0.650 42.765 42.059 0.094 0.000 1.193 97 L HN 0.727 nan 8.230 nan 0.000 0.426 98 N N 5.824 124.591 118.700 0.112 0.000 2.296 98 N HA 0.636 5.376 4.740 -0.001 0.000 0.294 98 N C -1.309 174.319 175.510 0.196 0.000 1.033 98 N CA -0.173 52.912 53.050 0.058 0.000 0.839 98 N CB 2.162 40.654 38.487 0.008 0.000 1.395 98 N HN 0.532 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.041 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574