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 1fff_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADN TVIEEMSLPG RWKPKMIGGI 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.749 120.558 119.800 0.014 0.000 2.333 2 Q HA 0.629 4.969 4.340 -0.001 0.000 0.265 2 Q C -0.974 175.033 176.000 0.011 0.000 0.989 2 Q CA -0.620 55.188 55.803 0.008 0.000 0.842 2 Q CB 0.881 29.627 28.738 0.013 0.000 1.262 2 Q HN 0.358 nan 8.270 nan 0.000 0.451 3 I N 4.300 124.870 120.570 0.000 0.000 2.330 3 I HA 0.240 4.409 4.170 -0.001 0.000 0.289 3 I C 0.507 176.615 176.117 -0.015 0.000 1.001 3 I CA -0.714 60.587 61.300 0.002 0.000 1.193 3 I CB 1.536 39.533 38.000 -0.005 0.000 1.345 3 I HN 0.678 nan 8.210 nan 0.000 0.461 4 T N 3.809 118.361 114.554 -0.003 0.000 2.828 4 T HA 0.425 4.774 4.350 -0.001 0.000 0.290 4 T C 0.502 175.146 174.700 -0.092 0.000 1.019 4 T CA -0.595 61.466 62.100 -0.065 0.000 1.031 4 T CB 1.343 70.212 68.868 0.001 0.000 1.001 4 T HN 0.474 nan 8.240 nan 0.000 0.531 5 L N 0.252 121.333 121.223 -0.236 0.000 2.872 5 L HA 0.319 4.658 4.340 -0.001 0.000 0.245 5 L C 1.195 177.992 176.870 -0.122 0.000 1.211 5 L CA -0.584 54.154 54.840 -0.170 0.000 1.013 5 L CB -0.371 41.578 42.059 -0.184 0.000 1.326 5 L HN 0.779 nan 8.230 nan 0.000 0.525 6 W N 1.120 122.415 121.300 -0.009 0.000 2.374 6 W HA -0.075 4.585 4.660 -0.001 0.000 0.288 6 W C 1.135 177.648 176.519 -0.010 0.000 1.218 6 W CA 0.481 57.821 57.345 -0.009 0.000 1.245 6 W CB 0.182 29.638 29.460 -0.006 0.000 1.126 6 W HN 0.037 nan 8.180 nan 0.000 0.545 7 K N -0.341 120.183 120.400 0.207 0.000 2.395 7 K HA 0.395 4.714 4.320 -0.001 0.000 0.245 7 K C -0.251 176.385 176.600 0.060 0.000 1.017 7 K CA -1.166 55.190 56.287 0.115 0.000 0.852 7 K CB 1.566 34.127 32.500 0.102 0.000 1.311 7 K HN -0.341 nan 8.250 nan 0.000 0.452 8 R N 2.192 122.715 120.500 0.038 0.000 2.538 8 R HA 0.029 4.368 4.340 -0.001 0.000 0.282 8 R C -1.984 174.325 176.300 0.015 0.000 1.009 8 R CA -0.992 55.118 56.100 0.017 0.000 1.063 8 R CB -0.202 30.104 30.300 0.011 0.000 0.945 8 R HN 0.300 nan 8.270 nan 0.000 0.414 9 P HA 0.050 nan 4.420 nan 0.000 0.249 9 P C -0.765 176.536 177.300 0.002 0.000 1.737 9 P CA 0.261 63.362 63.100 0.001 0.000 1.128 9 P CB 0.128 31.821 31.700 -0.012 0.000 1.942 10 L N 3.543 124.771 121.223 0.008 0.000 2.289 10 L HA 0.540 4.879 4.340 -0.001 0.000 0.285 10 L C 0.832 177.708 176.870 0.009 0.000 1.049 10 L CA -0.887 53.957 54.840 0.007 0.000 0.804 10 L CB 1.695 43.759 42.059 0.009 0.000 1.195 10 L HN 0.128 nan 8.230 nan 0.000 0.428 11 V N -0.818 119.100 119.914 0.008 0.000 3.130 11 V HA 0.613 4.732 4.120 -0.001 0.000 0.310 11 V C -0.139 175.962 176.094 0.012 0.000 1.158 11 V CA -0.647 61.660 62.300 0.013 0.000 1.029 11 V CB 1.932 33.764 31.823 0.015 0.000 1.057 11 V HN 0.629 nan 8.190 nan 0.000 0.436 12 T N 4.139 118.703 114.554 0.016 0.000 2.817 12 T HA 0.688 5.037 4.350 -0.001 0.000 0.293 12 T C 0.015 174.724 174.700 0.015 0.000 0.964 12 T CA 0.122 62.230 62.100 0.012 0.000 1.085 12 T CB 0.482 69.357 68.868 0.012 0.000 0.921 12 T HN 0.940 nan 8.240 nan 0.000 0.502 13 I N -0.360 120.215 120.570 0.008 0.000 2.957 13 I HA 0.783 4.952 4.170 -0.001 0.000 0.310 13 I C -0.731 175.387 176.117 0.001 0.000 1.063 13 I CA -1.321 59.984 61.300 0.008 0.000 1.033 13 I CB 2.321 40.323 38.000 0.004 0.000 1.230 13 I HN 0.361 nan 8.210 nan 0.000 0.447 14 K N 4.179 124.580 120.400 0.000 0.000 2.426 14 K HA 0.695 5.014 4.320 -0.001 0.000 0.254 14 K C -1.937 174.655 176.600 -0.013 0.000 0.936 14 K CA -0.673 55.610 56.287 -0.007 0.000 0.801 14 K CB 2.348 34.846 32.500 -0.004 0.000 1.139 14 K HN 0.830 nan 8.250 nan 0.000 0.424 15 I N 2.427 122.983 120.570 -0.024 0.000 2.692 15 I HA 0.341 4.510 4.170 -0.001 0.000 0.293 15 I C 0.347 176.433 176.117 -0.051 0.000 1.200 15 I CA 0.063 61.340 61.300 -0.038 0.000 1.036 15 I CB 1.874 39.846 38.000 -0.047 0.000 1.258 15 I HN 0.882 nan 8.210 nan 0.000 0.421 16 G N 4.529 113.294 108.800 -0.058 0.000 2.258 16 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.274 16 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.274 16 G C 1.044 175.919 174.900 -0.043 0.000 1.021 16 G CA 0.589 45.650 45.100 -0.064 0.000 0.798 16 G HN 2.142 nan 8.290 nan 0.000 0.507 17 G N -2.194 106.588 108.800 -0.031 0.000 2.159 17 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.256 17 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.256 17 G C 0.118 175.006 174.900 -0.021 0.000 0.977 17 G CA 1.060 46.147 45.100 -0.022 0.000 0.652 17 G HN 1.185 nan 8.290 nan 0.000 0.531 18 Q N -0.670 119.115 119.800 -0.025 0.000 2.377 18 Q HA 0.711 5.050 4.340 -0.001 0.000 0.271 18 Q C -0.111 175.878 176.000 -0.018 0.000 1.077 18 Q CA -0.869 54.921 55.803 -0.022 0.000 0.820 18 Q CB 2.124 30.846 28.738 -0.027 0.000 1.347 18 Q HN 0.275 nan 8.270 nan 0.000 0.444 19 L N 2.099 123.313 121.223 -0.013 0.000 2.307 19 L HA 0.535 4.874 4.340 -0.001 0.000 0.282 19 L C -0.186 176.678 176.870 -0.010 0.000 1.051 19 L CA -0.271 54.563 54.840 -0.010 0.000 0.804 19 L CB 0.848 42.904 42.059 -0.006 0.000 1.197 19 L HN 0.461 nan 8.230 nan 0.000 0.431 20 K N 1.893 122.287 120.400 -0.009 0.000 2.495 20 K HA 0.408 4.727 4.320 -0.001 0.000 0.268 20 K C -1.261 175.336 176.600 -0.005 0.000 1.008 20 K CA -0.905 55.376 56.287 -0.009 0.000 0.882 20 K CB 2.745 35.236 32.500 -0.014 0.000 1.443 20 K HN 0.442 nan 8.250 nan 0.000 0.447 21 E N 0.844 121.041 120.200 -0.004 0.000 2.197 21 E HA 0.522 4.872 4.350 -0.001 0.000 0.281 21 E C -1.608 174.991 176.600 -0.003 0.000 0.995 21 E CA -0.582 55.817 56.400 -0.001 0.000 0.808 21 E CB 1.376 31.075 29.700 -0.001 0.000 1.093 21 E HN 0.611 nan 8.360 nan 0.000 0.394 22 A N 4.235 127.054 122.820 -0.001 0.000 2.435 22 A HA 0.485 4.804 4.320 -0.001 0.000 0.304 22 A C -1.578 176.004 177.584 -0.003 0.000 1.064 22 A CA -0.787 51.248 52.037 -0.004 0.000 0.727 22 A CB 1.290 20.288 19.000 -0.004 0.000 1.284 22 A HN 0.605 nan 8.150 nan 0.000 0.415 23 L N 2.473 123.693 121.223 -0.006 0.000 2.265 23 L HA 0.488 4.827 4.340 -0.001 0.000 0.288 23 L C -0.663 176.201 176.870 -0.011 0.000 1.058 23 L CA -0.154 54.681 54.840 -0.008 0.000 0.809 23 L CB 0.501 42.554 42.059 -0.009 0.000 1.179 23 L HN 0.591 nan 8.230 nan 0.000 0.429 24 L N 5.097 126.312 121.223 -0.012 0.000 2.385 24 L HA 0.251 4.590 4.340 -0.001 0.000 0.281 24 L C -0.407 176.452 176.870 -0.019 0.000 1.106 24 L CA -0.071 54.759 54.840 -0.017 0.000 0.856 24 L CB 0.284 42.331 42.059 -0.021 0.000 1.186 24 L HN 0.602 nan 8.230 nan 0.000 0.453 25 D N 1.997 122.386 120.400 -0.019 0.000 2.461 25 D HA 0.109 4.749 4.640 -0.001 0.000 0.240 25 D C 1.236 177.523 176.300 -0.020 0.000 1.094 25 D CA -0.411 53.576 54.000 -0.021 0.000 0.868 25 D CB 1.476 42.264 40.800 -0.020 0.000 1.062 25 D HN 0.574 nan 8.370 nan 0.000 0.530 26 T N -0.099 114.442 114.554 -0.022 0.000 3.007 26 T HA 0.001 4.350 4.350 -0.001 0.000 0.270 26 T C 1.630 176.319 174.700 -0.019 0.000 1.107 26 T CA 0.680 62.769 62.100 -0.018 0.000 1.118 26 T CB 0.047 68.904 68.868 -0.018 0.000 0.889 26 T HN 0.314 nan 8.240 nan 0.000 0.506 27 G N 0.467 109.252 108.800 -0.024 0.000 3.141 27 G HA2 0.535 4.494 3.960 -0.001 0.000 0.218 27 G HA3 0.535 4.494 3.960 -0.001 0.000 0.218 27 G C 0.346 175.230 174.900 -0.026 0.000 1.170 27 G CA -0.011 45.074 45.100 -0.026 0.000 0.769 27 G HN 0.801 nan 8.290 nan 0.000 0.546 28 A N 0.324 123.131 122.820 -0.021 0.000 2.271 28 A HA 0.534 4.854 4.320 -0.001 0.000 0.317 28 A C 0.636 178.214 177.584 -0.012 0.000 1.245 28 A CA -0.537 51.489 52.037 -0.020 0.000 0.857 28 A CB 0.905 19.893 19.000 -0.018 0.000 1.175 28 A HN 0.083 nan 8.150 nan 0.000 0.512 29 D N 1.593 121.988 120.400 -0.009 0.000 2.183 29 D HA -0.051 4.588 4.640 -0.001 0.000 0.203 29 D C 0.110 176.413 176.300 0.005 0.000 0.969 29 D CA 1.362 55.362 54.000 -0.000 0.000 0.842 29 D CB 0.221 41.023 40.800 0.003 0.000 0.957 29 D HN 0.748 nan 8.370 nan 0.000 0.484 30 N N -0.837 117.866 118.700 0.005 0.000 2.531 30 N HA 0.346 5.086 4.740 -0.001 0.000 0.290 30 N C -0.885 174.631 175.510 0.010 0.000 1.257 30 N CA -0.534 52.524 53.050 0.014 0.000 0.863 30 N CB 1.242 39.742 38.487 0.021 0.000 1.320 30 N HN -0.340 nan 8.380 nan 0.000 0.538 31 T N 0.595 115.160 114.554 0.017 0.000 2.758 31 T HA 0.493 4.843 4.350 -0.001 0.000 0.285 31 T C -0.835 173.876 174.700 0.018 0.000 0.981 31 T CA -0.548 61.560 62.100 0.014 0.000 0.965 31 T CB 0.561 69.439 68.868 0.016 0.000 0.927 31 T HN 0.170 nan 8.240 nan 0.000 0.448 32 V N 5.356 125.275 119.914 0.008 0.000 2.444 32 V HA 0.515 4.634 4.120 -0.001 0.000 0.294 32 V C -0.434 175.659 176.094 -0.002 0.000 1.022 32 V CA -0.974 61.331 62.300 0.008 0.000 0.850 32 V CB 1.419 33.243 31.823 0.002 0.000 0.992 32 V HN 0.716 nan 8.190 nan 0.000 0.426 33 I N 3.608 124.175 120.570 -0.005 0.000 2.562 33 I HA 0.398 4.568 4.170 -0.001 0.000 0.301 33 I C 0.744 176.847 176.117 -0.023 0.000 1.003 33 I CA -0.663 60.626 61.300 -0.019 0.000 1.127 33 I CB 1.989 39.970 38.000 -0.032 0.000 1.304 33 I HN 0.873 nan 8.210 nan 0.000 0.446 34 E N 3.316 123.501 120.200 -0.026 0.000 2.438 34 E HA -0.068 4.281 4.350 -0.001 0.000 0.261 34 E C -0.259 176.319 176.600 -0.037 0.000 1.103 34 E CA -0.467 55.917 56.400 -0.027 0.000 0.959 34 E CB 0.590 30.276 29.700 -0.023 0.000 0.958 34 E HN 0.411 nan 8.360 nan 0.000 0.447 35 E N 2.498 122.676 120.200 -0.036 0.000 2.694 35 E HA -0.053 4.296 4.350 -0.001 0.000 0.250 35 E C -0.552 176.018 176.600 -0.049 0.000 0.963 35 E CA 0.786 57.159 56.400 -0.045 0.000 0.949 35 E CB -0.062 29.614 29.700 -0.039 0.000 0.911 35 E HN 0.531 nan 8.360 nan 0.000 0.500 36 M N 1.716 121.277 119.600 -0.065 0.000 2.465 36 M HA 0.403 4.882 4.480 -0.001 0.000 0.284 36 M C -0.819 175.433 176.300 -0.080 0.000 1.212 36 M CA -0.746 54.512 55.300 -0.069 0.000 0.910 36 M CB 2.005 34.557 32.600 -0.079 0.000 1.725 36 M HN 0.029 nan 8.290 nan 0.000 0.477 37 S N 2.641 118.306 115.700 -0.057 0.000 4.085 37 S HA 0.258 4.727 4.470 -0.001 0.000 0.189 37 S C -0.227 174.339 174.600 -0.056 0.000 1.392 37 S CA -0.483 57.694 58.200 -0.038 0.000 0.972 37 S CB -1.133 62.060 63.200 -0.013 0.000 1.482 37 S HN 0.505 nan 8.310 nan 0.000 0.446 38 L N 4.870 126.014 121.223 -0.132 0.000 2.360 38 L HA 0.333 4.672 4.340 -0.001 0.000 0.276 38 L C -1.742 175.077 176.870 -0.085 0.000 1.121 38 L CA -1.553 53.154 54.840 -0.222 0.000 0.845 38 L CB 0.160 41.882 42.059 -0.562 0.000 1.143 38 L HN 0.191 nan 8.230 nan 0.000 0.452 39 P HA 0.544 nan 4.420 nan 0.000 0.276 39 P C -0.340 177.074 177.300 0.191 0.000 1.244 39 P CA -0.093 63.069 63.100 0.103 0.000 0.801 39 P CB 1.297 33.032 31.700 0.060 0.000 1.006 40 G N 0.489 109.454 108.800 0.275 0.000 2.392 40 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.677 40 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.677 40 G C -1.102 174.021 174.900 0.372 0.000 1.334 40 G CA -0.988 44.298 45.100 0.311 0.000 0.961 40 G HN 0.553 nan 8.290 nan 0.000 0.616 41 R N 0.129 120.758 120.500 0.215 0.000 2.438 41 R HA 0.493 4.833 4.340 -0.001 0.000 0.287 41 R C 0.209 176.526 176.300 0.027 0.000 1.077 41 R CA 0.081 56.214 56.100 0.057 0.000 1.034 41 R CB 0.579 30.875 30.300 -0.006 0.000 0.993 41 R HN 0.779 nan 8.270 nan 0.000 0.459 42 W N 1.630 122.778 121.300 -0.253 0.000 3.047 42 W HA 0.514 5.174 4.660 -0.000 0.000 0.341 42 W C -1.103 175.269 176.519 -0.245 0.000 1.225 42 W CA -0.934 56.145 57.345 -0.443 0.000 1.150 42 W CB 0.932 29.821 29.460 -0.951 0.000 1.470 42 W HN 0.266 nan 8.180 nan 0.000 0.578 43 K N 0.772 121.243 120.400 0.119 0.000 2.422 43 K HA 0.558 4.877 4.320 -0.001 0.000 0.251 43 K C -3.156 173.622 176.600 0.298 0.000 0.933 43 K CA -2.125 54.193 56.287 0.052 0.000 0.798 43 K CB 1.923 34.412 32.500 -0.018 0.000 1.238 43 K HN 0.034 nan 8.250 nan 0.000 0.428 44 P HA 0.222 nan 4.420 nan 0.000 0.268 44 P C -0.956 176.426 177.300 0.137 0.000 1.205 44 P CA -0.072 63.194 63.100 0.275 0.000 0.771 44 P CB 0.554 32.385 31.700 0.219 0.000 0.858 45 K N 2.084 122.549 120.400 0.109 0.000 2.551 45 K HA 0.571 4.890 4.320 -0.001 0.000 0.269 45 K C -1.478 175.174 176.600 0.086 0.000 0.949 45 K CA -0.700 55.637 56.287 0.084 0.000 0.849 45 K CB 1.317 33.864 32.500 0.080 0.000 1.411 45 K HN 0.285 nan 8.250 nan 0.000 0.432 46 M N 4.980 124.642 119.600 0.103 0.000 2.243 46 M HA 0.422 4.901 4.480 -0.001 0.000 0.324 46 M C -0.533 175.926 176.300 0.264 0.000 1.031 46 M CA -0.721 54.677 55.300 0.163 0.000 0.949 46 M CB 1.062 33.717 32.600 0.092 0.000 1.615 46 M HN 0.587 nan 8.290 nan 0.000 0.430 47 I N -0.052 120.671 120.570 0.254 0.000 2.530 47 I HA 0.974 5.143 4.170 -0.001 0.000 0.297 47 I C 0.098 176.193 176.117 -0.036 0.000 1.011 47 I CA -0.720 60.669 61.300 0.147 0.000 1.107 47 I CB 2.082 40.112 38.000 0.049 0.000 1.285 47 I HN 0.621 nan 8.210 nan 0.000 0.436 48 G N 2.388 110.964 108.800 -0.374 0.000 2.644 48 G HA2 0.883 4.842 3.960 -0.001 0.000 0.307 48 G HA3 0.883 4.842 3.960 -0.001 0.000 0.307 48 G C -0.559 174.062 174.900 -0.466 0.000 1.250 48 G CA -0.544 43.981 45.100 -0.957 0.000 0.996 48 G HN 1.167 nan 8.290 nan 0.000 0.489 49 G N -1.492 107.045 108.800 -0.439 0.000 2.393 49 G HA2 0.356 4.315 3.960 -0.001 0.000 0.264 49 G HA3 0.356 4.315 3.960 -0.001 0.000 0.264 49 G C -1.071 173.716 174.900 -0.189 0.000 1.221 49 G CA -0.917 44.044 45.100 -0.231 0.000 0.912 49 G HN 0.680 nan 8.290 nan 0.000 0.483 50 I N 1.916 122.417 120.570 -0.116 0.000 2.618 50 I HA 0.343 4.512 4.170 -0.001 0.000 0.284 50 I C 1.580 177.654 176.117 -0.073 0.000 1.146 50 I CA 1.918 63.170 61.300 -0.080 0.000 1.425 50 I CB 0.846 38.813 38.000 -0.054 0.000 1.383 50 I HN 1.496 nan 8.210 nan 0.000 0.562 51 G N 3.767 112.536 108.800 -0.053 0.000 2.234 51 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.235 51 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.235 51 G C 0.480 175.371 174.900 -0.015 0.000 0.997 51 G CA -0.120 44.963 45.100 -0.028 0.000 0.623 51 G HN 1.466 nan 8.290 nan 0.000 0.514 52 G N -1.275 107.486 108.800 -0.065 0.000 2.236 52 G HA2 0.457 4.416 3.960 -0.001 0.000 0.231 52 G HA3 0.457 4.416 3.960 -0.001 0.000 0.231 52 G C -0.733 174.059 174.900 -0.180 0.000 1.334 52 G CA -0.065 45.034 45.100 -0.001 0.000 1.137 52 G HN 1.082 nan 8.290 nan 0.000 0.482 53 F N 0.633 120.585 119.950 0.002 0.000 2.598 53 F HA 0.860 5.386 4.527 -0.001 0.000 0.327 53 F C 0.711 176.512 175.800 0.002 0.000 1.057 53 F CA -0.623 57.378 58.000 0.003 0.000 0.957 53 F CB 2.035 41.038 39.000 0.005 0.000 1.278 53 F HN 0.663 nan 8.300 nan 0.000 0.484 54 I N -0.877 119.806 120.570 0.189 0.000 2.686 54 I HA 0.563 4.732 4.170 -0.001 0.000 0.295 54 I C -1.158 175.022 176.117 0.105 0.000 1.114 54 I CA -1.083 60.281 61.300 0.106 0.000 1.038 54 I CB 2.231 40.259 38.000 0.047 0.000 1.238 54 I HN 0.460 nan 8.210 nan 0.000 0.420 55 K N 4.522 124.963 120.400 0.069 0.000 2.249 55 K HA 0.655 4.974 4.320 -0.001 0.000 0.280 55 K C -0.667 175.945 176.600 0.020 0.000 1.033 55 K CA -0.516 55.803 56.287 0.052 0.000 0.946 55 K CB 1.293 33.816 32.500 0.039 0.000 1.005 55 K HN 0.662 nan 8.250 nan 0.000 0.469 56 V N 0.619 120.544 119.914 0.018 0.000 3.160 56 V HA 0.610 4.730 4.120 -0.001 0.000 0.310 56 V C -1.028 175.032 176.094 -0.057 0.000 1.181 56 V CA -1.268 61.020 62.300 -0.020 0.000 1.047 56 V CB 1.869 33.701 31.823 0.015 0.000 1.068 56 V HN 0.744 nan 8.190 nan 0.000 0.441 57 R N 1.559 121.969 120.500 -0.149 0.000 2.295 57 R HA 0.462 4.801 4.340 -0.001 0.000 0.324 57 R C -0.652 175.592 176.300 -0.093 0.000 0.968 57 R CA -0.413 55.514 56.100 -0.288 0.000 0.837 57 R CB 1.779 31.560 30.300 -0.865 0.000 1.133 57 R HN 0.893 nan 8.270 nan 0.000 0.450 58 Q N 3.482 123.279 119.800 -0.005 0.000 2.296 58 Q HA 0.178 4.517 4.340 -0.001 0.000 0.257 58 Q C -1.404 174.574 176.000 -0.037 0.000 0.942 58 Q CA -0.331 55.497 55.803 0.042 0.000 0.939 58 Q CB 0.660 29.440 28.738 0.070 0.000 1.198 58 Q HN 0.495 nan 8.270 nan 0.000 0.429 59 Y N 2.555 122.920 120.300 0.110 0.000 2.335 59 Y HA 0.290 4.840 4.550 -0.001 0.000 0.338 59 Y C -0.332 175.613 175.900 0.075 0.000 0.977 59 Y CA -0.851 57.316 58.100 0.112 0.000 1.114 59 Y CB 1.510 40.018 38.460 0.081 0.000 1.182 59 Y HN 0.615 nan 8.280 nan 0.000 0.463 60 D N 2.035 122.552 120.400 0.195 0.000 2.253 60 D HA 0.200 4.839 4.640 -0.001 0.000 0.249 60 D C -0.319 176.052 176.300 0.119 0.000 1.049 60 D CA -0.280 53.796 54.000 0.125 0.000 0.929 60 D CB 1.043 41.892 40.800 0.081 0.000 1.176 60 D HN 0.555 nan 8.370 nan 0.000 0.437 61 Q N -0.140 119.710 119.800 0.084 0.000 2.451 61 Q HA -0.169 4.170 4.340 -0.001 0.000 0.305 61 Q C -0.536 175.502 176.000 0.064 0.000 1.345 61 Q CA 0.351 56.193 55.803 0.065 0.000 0.854 61 Q CB -0.847 27.925 28.738 0.056 0.000 1.162 61 Q HN 0.367 nan 8.270 nan 0.000 0.440 62 I N 1.116 121.724 120.570 0.064 0.000 2.365 62 I HA 0.301 4.470 4.170 -0.001 0.000 0.291 62 I C 0.901 177.031 176.117 0.022 0.000 1.004 62 I CA -0.499 60.823 61.300 0.037 0.000 1.311 62 I CB 0.977 38.990 38.000 0.022 0.000 1.401 62 I HN 0.173 nan 8.210 nan 0.000 0.491 63 I N 6.969 127.546 120.570 0.011 0.000 2.395 63 I HA 0.355 4.524 4.170 -0.001 0.000 0.289 63 I C 0.009 176.127 176.117 0.002 0.000 1.023 63 I CA -0.171 61.135 61.300 0.010 0.000 1.350 63 I CB 0.859 38.864 38.000 0.009 0.000 1.409 63 I HN 0.320 nan 8.210 nan 0.000 0.507 64 I N 5.645 126.220 120.570 0.008 0.000 2.569 64 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 64 I C -0.389 175.739 176.117 0.018 0.000 1.088 64 I CA -0.605 60.698 61.300 0.006 0.000 1.047 64 I CB 2.401 40.404 38.000 0.005 0.000 1.237 64 I HN 0.591 nan 8.210 nan 0.000 0.421 65 E N 6.747 126.957 120.200 0.017 0.000 2.174 65 E HA 0.511 4.860 4.350 -0.001 0.000 0.282 65 E C -1.244 175.380 176.600 0.040 0.000 0.992 65 E CA -0.559 55.859 56.400 0.030 0.000 0.803 65 E CB 1.237 30.948 29.700 0.017 0.000 1.090 65 E HN 0.461 nan 8.360 nan 0.000 0.396 66 I N 4.150 124.762 120.570 0.069 0.000 2.359 66 I HA 0.298 4.467 4.170 -0.001 0.000 0.284 66 I C 0.261 176.451 176.117 0.120 0.000 1.018 66 I CA -0.415 60.925 61.300 0.067 0.000 1.173 66 I CB 1.481 39.506 38.000 0.042 0.000 1.326 66 I HN 0.793 nan 8.210 nan 0.000 0.462 67 A N 4.911 127.786 122.820 0.091 0.000 2.687 67 A HA -0.089 4.231 4.320 -0.001 0.000 0.299 67 A C 1.499 179.184 177.584 0.168 0.000 1.497 67 A CA 0.919 53.025 52.037 0.116 0.000 0.751 67 A CB -1.800 17.268 19.000 0.113 0.000 1.048 67 A HN 1.737 nan 8.150 nan 0.000 0.464 68 G N -2.109 106.737 108.800 0.077 0.000 2.205 68 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.261 68 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.261 68 G C -0.039 174.798 174.900 -0.105 0.000 0.980 68 G CA 1.026 46.112 45.100 -0.022 0.000 0.632 68 G HN 1.747 nan 8.290 nan 0.000 0.533 69 H N 0.914 119.984 119.070 0.001 0.000 2.552 69 H HA 0.589 5.144 4.556 -0.002 0.000 0.311 69 H C 0.431 175.759 175.328 0.001 0.000 1.071 69 H CA -0.270 55.779 56.048 0.001 0.000 1.307 69 H CB 1.024 30.787 29.762 0.002 0.000 1.416 69 H HN 0.218 nan 8.280 nan 0.000 0.464 70 K N 2.011 122.460 120.400 0.082 0.000 2.298 70 K HA 0.629 4.948 4.320 -0.001 0.000 0.280 70 K C -0.511 176.125 176.600 0.061 0.000 1.032 70 K CA -0.307 56.011 56.287 0.052 0.000 0.958 70 K CB 0.916 33.430 32.500 0.023 0.000 0.978 70 K HN 0.704 nan 8.250 nan 0.000 0.472 71 A N 3.089 125.935 122.820 0.044 0.000 2.587 71 A HA 0.749 5.068 4.320 -0.001 0.000 0.293 71 A C -1.623 175.977 177.584 0.028 0.000 1.087 71 A CA -0.747 51.311 52.037 0.036 0.000 0.692 71 A CB 1.233 20.253 19.000 0.034 0.000 1.291 71 A HN 0.738 nan 8.150 nan 0.000 0.407 72 I N 0.567 121.152 120.570 0.027 0.000 2.610 72 I HA 0.689 4.858 4.170 -0.001 0.000 0.289 72 I C -0.126 176.009 176.117 0.030 0.000 1.163 72 I CA 0.375 61.691 61.300 0.027 0.000 1.044 72 I CB 1.820 39.835 38.000 0.026 0.000 1.251 72 I HN 1.355 nan 8.210 nan 0.000 0.424 73 G N 3.797 112.618 108.800 0.036 0.000 2.348 73 G HA2 0.238 4.197 3.960 -0.001 0.000 0.296 73 G HA3 0.238 4.197 3.960 -0.001 0.000 0.296 73 G C -1.313 173.621 174.900 0.056 0.000 1.258 73 G CA -0.508 44.617 45.100 0.041 0.000 0.868 73 G HN 0.416 nan 8.290 nan 0.000 0.488 74 T N 0.625 115.214 114.554 0.059 0.000 2.814 74 T HA 0.504 4.853 4.350 -0.001 0.000 0.297 74 T C -0.168 174.580 174.700 0.080 0.000 0.956 74 T CA 0.100 62.247 62.100 0.079 0.000 1.123 74 T CB 1.069 69.978 68.868 0.068 0.000 0.902 74 T HN 0.569 nan 8.240 nan 0.000 0.528 75 V N 5.483 125.466 119.914 0.115 0.000 2.540 75 V HA 0.452 4.571 4.120 -0.001 0.000 0.302 75 V C -0.224 175.965 176.094 0.158 0.000 1.035 75 V CA -0.935 61.425 62.300 0.100 0.000 0.873 75 V CB 1.718 33.577 31.823 0.059 0.000 0.992 75 V HN 0.717 nan 8.190 nan 0.000 0.428 76 L N 5.019 126.305 121.223 0.106 0.000 2.282 76 L HA 0.676 5.015 4.340 -0.001 0.000 0.288 76 L C -0.637 176.281 176.870 0.080 0.000 1.033 76 L CA -0.752 54.152 54.840 0.106 0.000 0.807 76 L CB 1.718 43.815 42.059 0.063 0.000 1.209 76 L HN 0.332 nan 8.230 nan 0.000 0.423 77 V N 2.318 122.291 119.914 0.099 0.000 2.417 77 V HA 0.931 5.050 4.120 -0.001 0.000 0.291 77 V C 0.412 176.495 176.094 -0.019 0.000 1.024 77 V CA -0.213 62.107 62.300 0.033 0.000 0.861 77 V CB 1.272 33.120 31.823 0.043 0.000 0.985 77 V HN 1.002 nan 8.190 nan 0.000 0.436 78 G N 4.874 113.658 108.800 -0.027 0.000 2.428 78 G HA2 0.454 4.414 3.960 -0.001 0.000 0.304 78 G HA3 0.454 4.414 3.960 -0.001 0.000 0.304 78 G C -3.058 171.827 174.900 -0.025 0.000 1.303 78 G CA -0.560 44.519 45.100 -0.036 0.000 0.825 78 G HN 0.389 nan 8.290 nan 0.000 0.484 79 P HA 0.144 nan 4.420 nan 0.000 0.237 79 P C 0.246 177.541 177.300 -0.009 0.000 1.701 79 P CA 0.458 63.550 63.100 -0.013 0.000 0.955 79 P CB -0.342 31.353 31.700 -0.008 0.000 1.937 80 T N 1.218 115.765 114.554 -0.012 0.000 2.889 80 T HA 0.290 4.639 4.350 -0.001 0.000 0.291 80 T C -1.297 173.396 174.700 -0.012 0.000 0.995 80 T CA -1.730 60.363 62.100 -0.011 0.000 1.092 80 T CB 0.680 69.541 68.868 -0.012 0.000 0.954 80 T HN -0.013 nan 8.240 nan 0.000 0.506 81 P HA 0.049 nan 4.420 nan 0.000 0.217 81 P C -0.086 177.208 177.300 -0.011 0.000 1.150 81 P CA 0.613 63.706 63.100 -0.011 0.000 0.832 81 P CB 0.039 31.732 31.700 -0.011 0.000 0.787 82 V N -4.820 115.087 119.914 -0.012 0.000 3.078 82 V HA 0.511 4.630 4.120 -0.001 0.000 0.311 82 V C -0.866 175.221 176.094 -0.012 0.000 1.138 82 V CA -1.367 60.927 62.300 -0.011 0.000 1.007 82 V CB 1.975 33.792 31.823 -0.010 0.000 1.045 82 V HN -0.226 nan 8.190 nan 0.000 0.432 83 N N 2.240 120.933 118.700 -0.011 0.000 2.475 83 N HA 0.484 5.223 4.740 -0.001 0.000 0.267 83 N C -0.815 174.689 175.510 -0.010 0.000 1.169 83 N CA 0.271 53.314 53.050 -0.012 0.000 0.947 83 N CB 1.186 39.666 38.487 -0.012 0.000 1.061 83 N HN 0.711 nan 8.380 nan 0.000 0.466 84 I N 3.401 123.965 120.570 -0.010 0.000 2.389 84 I HA 0.276 4.445 4.170 -0.001 0.000 0.288 84 I C -0.197 175.915 176.117 -0.007 0.000 0.999 84 I CA -0.663 60.631 61.300 -0.010 0.000 1.129 84 I CB 1.615 39.608 38.000 -0.012 0.000 1.288 84 I HN 0.174 nan 8.210 nan 0.000 0.444 85 I N 5.745 126.310 120.570 -0.008 0.000 2.297 85 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 85 I C 0.877 176.990 176.117 -0.008 0.000 1.033 85 I CA 0.093 61.390 61.300 -0.006 0.000 1.253 85 I CB 0.631 38.627 38.000 -0.007 0.000 1.396 85 I HN 0.606 nan 8.210 nan 0.000 0.476 86 G N 5.747 114.545 108.800 -0.004 0.000 2.537 86 G HA2 0.365 4.324 3.960 -0.001 0.000 0.297 86 G HA3 0.365 4.324 3.960 -0.001 0.000 0.297 86 G C 0.909 175.806 174.900 -0.004 0.000 1.310 86 G CA -0.527 44.570 45.100 -0.005 0.000 1.027 86 G HN 0.574 nan 8.290 nan 0.000 0.505 87 R N 0.142 120.640 120.500 -0.004 0.000 2.159 87 R HA -0.146 4.193 4.340 -0.001 0.000 0.237 87 R C 2.371 178.672 176.300 0.001 0.000 1.131 87 R CA 1.481 57.579 56.100 -0.003 0.000 0.982 87 R CB -0.174 30.125 30.300 -0.002 0.000 0.868 87 R HN 0.707 nan 8.270 nan 0.000 0.453 88 N N 1.159 119.862 118.700 0.006 0.000 2.205 88 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 88 N C 1.503 177.019 175.510 0.011 0.000 1.015 88 N CA 1.452 54.508 53.050 0.011 0.000 0.862 88 N CB -0.202 38.295 38.487 0.018 0.000 0.986 88 N HN 0.311 nan 8.380 nan 0.000 0.429 89 L N -0.345 120.883 121.223 0.008 0.000 2.425 89 L HA 0.233 4.572 4.340 -0.001 0.000 0.215 89 L C 2.412 179.280 176.870 -0.003 0.000 1.065 89 L CA -0.024 54.820 54.840 0.007 0.000 0.842 89 L CB -0.118 41.947 42.059 0.009 0.000 1.033 89 L HN -0.023 nan 8.230 nan 0.000 0.474 90 L N 0.344 121.561 121.223 -0.010 0.000 2.079 90 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 90 L C 2.779 179.634 176.870 -0.025 0.000 1.081 90 L CA 2.005 56.831 54.840 -0.024 0.000 0.752 90 L CB -0.836 41.210 42.059 -0.022 0.000 0.896 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.687 110.859 114.554 -0.012 0.000 2.867 91 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 91 T C 1.733 176.429 174.700 -0.006 0.000 1.057 91 T CA 0.869 62.964 62.100 -0.009 0.000 1.136 91 T CB -0.231 68.636 68.868 -0.002 0.000 0.874 91 T HN 0.389 nan 8.240 nan 0.000 0.466 92 Q N 0.947 120.746 119.800 -0.001 0.000 2.172 92 Q HA 0.114 4.453 4.340 -0.001 0.000 0.200 92 Q C 2.310 178.318 176.000 0.013 0.000 0.964 92 Q CA 1.251 57.060 55.803 0.010 0.000 0.855 92 Q CB -0.387 28.362 28.738 0.018 0.000 0.918 92 Q HN 0.831 nan 8.270 nan 0.000 0.444 93 I N -3.944 116.617 120.570 -0.015 0.000 3.812 93 I HA 0.364 4.533 4.170 -0.001 0.000 0.320 93 I C 0.790 176.844 176.117 -0.106 0.000 1.276 93 I CA 0.468 61.734 61.300 -0.056 0.000 1.164 93 I CB -0.078 37.837 38.000 -0.141 0.000 1.009 93 I HN 0.144 nan 8.210 nan 0.000 0.431 94 G N 1.823 110.592 108.800 -0.052 0.000 2.176 94 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.252 94 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.252 94 G C 0.373 175.236 174.900 -0.062 0.000 1.024 94 G CA 0.083 45.156 45.100 -0.045 0.000 0.755 94 G HN 0.949 nan 8.290 nan 0.000 0.507 95 A N 0.050 122.827 122.820 -0.071 0.000 2.425 95 A HA 0.791 5.110 4.320 -0.001 0.000 0.249 95 A C 0.837 178.400 177.584 -0.035 0.000 1.084 95 A CA 1.202 53.201 52.037 -0.063 0.000 0.781 95 A CB 0.465 19.426 19.000 -0.065 0.000 1.019 95 A HN 1.865 nan 8.150 nan 0.000 0.490 96 T N -0.409 114.129 114.554 -0.027 0.000 2.883 96 T HA 0.601 4.950 4.350 -0.001 0.000 0.296 96 T C -0.939 173.763 174.700 0.003 0.000 1.117 96 T CA -0.750 61.344 62.100 -0.011 0.000 1.006 96 T CB 1.077 69.937 68.868 -0.013 0.000 1.191 96 T HN 0.573 nan 8.240 nan 0.000 0.508 97 L N 2.016 123.256 121.223 0.027 0.000 2.296 97 L HA 0.678 5.018 4.340 -0.001 0.000 0.286 97 L C -1.155 175.774 176.870 0.098 0.000 1.023 97 L CA -0.467 54.414 54.840 0.067 0.000 0.812 97 L CB 0.926 43.041 42.059 0.093 0.000 1.223 97 L HN 0.826 nan 8.230 nan 0.000 0.421 98 N N 4.961 123.728 118.700 0.112 0.000 2.296 98 N HA 0.789 5.528 4.740 -0.001 0.000 0.294 98 N C -1.221 174.409 175.510 0.199 0.000 1.033 98 N CA -0.388 52.708 53.050 0.076 0.000 0.839 98 N CB 1.762 40.254 38.487 0.007 0.000 1.395 98 N HN 0.437 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.926 119.950 -0.040 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574