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 1hte_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.705 31.700 0.009 0.000 0.726 2 Q N 0.650 120.459 119.800 0.015 0.000 2.341 2 Q HA 0.595 4.945 4.340 0.016 0.000 0.268 2 Q C -1.128 174.882 176.000 0.017 0.000 1.013 2 Q CA -0.453 55.360 55.803 0.018 0.000 0.798 2 Q CB 1.318 30.072 28.738 0.027 0.000 1.253 2 Q HN 0.383 nan 8.270 nan 0.000 0.457 3 I N 2.786 123.359 120.570 0.006 0.000 2.389 3 I HA 0.246 4.425 4.170 0.016 0.000 0.288 3 I C 0.613 176.725 176.117 -0.009 0.000 0.999 3 I CA -0.442 60.860 61.300 0.002 0.000 1.129 3 I CB 1.988 39.981 38.000 -0.012 0.000 1.288 3 I HN 0.512 nan 8.210 nan 0.000 0.444 4 T N 3.487 118.048 114.554 0.011 0.000 2.874 4 T HA 0.503 4.863 4.350 0.016 0.000 0.281 4 T C 0.598 175.252 174.700 -0.078 0.000 0.994 4 T CA -0.686 61.400 62.100 -0.023 0.000 1.015 4 T CB 1.240 70.172 68.868 0.105 0.000 1.028 4 T HN 0.463 nan 8.240 nan 0.000 0.523 5 L N -0.307 120.764 121.223 -0.254 0.000 2.728 5 L HA 0.292 4.642 4.340 0.016 0.000 0.238 5 L C 1.334 178.064 176.870 -0.234 0.000 1.143 5 L CA -0.482 54.205 54.840 -0.254 0.000 0.937 5 L CB -0.318 41.556 42.059 -0.309 0.000 1.225 5 L HN 0.751 nan 8.230 nan 0.000 0.507 6 W N 0.251 121.533 121.300 -0.030 0.000 2.388 6 W HA -0.038 4.631 4.660 0.016 0.000 0.294 6 W C 1.413 177.918 176.519 -0.023 0.000 1.212 6 W CA 0.233 57.562 57.345 -0.026 0.000 1.271 6 W CB -0.188 29.260 29.460 -0.021 0.000 1.126 6 W HN 0.099 nan 8.180 nan 0.000 0.535 7 Q N 0.496 120.394 119.800 0.164 0.000 2.215 7 Q HA 0.341 4.691 4.340 0.016 0.000 0.256 7 Q C -0.105 175.913 176.000 0.030 0.000 0.972 7 Q CA -1.026 54.828 55.803 0.084 0.000 0.889 7 Q CB 1.454 30.237 28.738 0.075 0.000 1.281 7 Q HN -0.105 nan 8.270 nan 0.000 0.456 8 R N 2.101 122.609 120.500 0.014 0.000 2.570 8 R HA 0.028 4.377 4.340 0.016 0.000 0.277 8 R C -1.861 174.434 176.300 -0.008 0.000 1.039 8 R CA -0.838 55.257 56.100 -0.007 0.000 1.065 8 R CB 0.254 30.549 30.300 -0.008 0.000 0.964 8 R HN 0.311 nan 8.270 nan 0.000 0.428 9 P HA 0.024 nan 4.420 nan 0.000 0.235 9 P C -0.832 176.457 177.300 -0.018 0.000 1.765 9 P CA 0.252 63.339 63.100 -0.021 0.000 1.034 9 P CB -0.055 31.624 31.700 -0.035 0.000 1.984 10 L N 1.823 123.039 121.223 -0.011 0.000 2.395 10 L HA 0.476 4.825 4.340 0.016 0.000 0.269 10 L C 0.862 177.726 176.870 -0.011 0.000 1.133 10 L CA -0.710 54.123 54.840 -0.012 0.000 0.812 10 L CB 1.257 43.311 42.059 -0.008 0.000 1.125 10 L HN 0.073 nan 8.230 nan 0.000 0.452 11 V N -1.482 118.424 119.914 -0.013 0.000 3.114 11 V HA 0.545 4.674 4.120 0.016 0.000 0.308 11 V C -0.223 175.865 176.094 -0.009 0.000 1.168 11 V CA -0.715 61.578 62.300 -0.013 0.000 1.015 11 V CB 1.759 33.569 31.823 -0.022 0.000 1.050 11 V HN 0.655 nan 8.190 nan 0.000 0.433 12 T N 5.521 120.072 114.554 -0.004 0.000 2.761 12 T HA 0.570 4.930 4.350 0.016 0.000 0.296 12 T C 0.234 174.934 174.700 0.000 0.000 0.934 12 T CA 0.017 62.117 62.100 -0.001 0.000 1.091 12 T CB 0.273 69.144 68.868 0.004 0.000 0.896 12 T HN 0.895 nan 8.240 nan 0.000 0.515 13 I N -0.016 120.552 120.570 -0.003 0.000 3.076 13 I HA 0.715 4.895 4.170 0.016 0.000 0.313 13 I C -0.366 175.751 176.117 0.000 0.000 1.053 13 I CA -1.132 60.168 61.300 -0.000 0.000 1.048 13 I CB 1.901 39.897 38.000 -0.006 0.000 1.264 13 I HN 0.416 nan 8.210 nan 0.000 0.498 14 K N 4.073 124.474 120.400 0.002 0.000 2.740 14 K HA 0.441 4.771 4.320 0.016 0.000 0.246 14 K C -2.185 174.412 176.600 -0.004 0.000 1.021 14 K CA -0.436 55.850 56.287 -0.001 0.000 1.021 14 K CB 1.777 34.280 32.500 0.005 0.000 1.233 14 K HN 0.836 nan 8.250 nan 0.000 0.497 15 I N 1.909 122.471 120.570 -0.014 0.000 2.412 15 I HA 0.369 4.548 4.170 0.016 0.000 0.296 15 I C 0.992 177.094 176.117 -0.025 0.000 0.987 15 I CA 0.673 61.960 61.300 -0.021 0.000 1.180 15 I CB 1.386 39.366 38.000 -0.034 0.000 1.340 15 I HN 0.877 nan 8.210 nan 0.000 0.455 16 G N 4.525 113.311 108.800 -0.023 0.000 2.244 16 G HA2 -0.216 3.754 3.960 0.016 0.000 0.274 16 G HA3 -0.216 3.754 3.960 0.016 0.000 0.274 16 G C 1.027 175.917 174.900 -0.016 0.000 1.002 16 G CA 0.481 45.568 45.100 -0.022 0.000 0.740 16 G HN 1.990 nan 8.290 nan 0.000 0.516 17 G N -2.500 106.293 108.800 -0.012 0.000 2.175 17 G HA2 -0.113 3.857 3.960 0.016 0.000 0.244 17 G HA3 -0.113 3.857 3.960 0.016 0.000 0.244 17 G C 0.067 174.962 174.900 -0.009 0.000 0.982 17 G CA 0.935 46.031 45.100 -0.008 0.000 0.641 17 G HN 1.278 nan 8.290 nan 0.000 0.527 18 Q N -0.002 119.790 119.800 -0.013 0.000 2.306 18 Q HA 0.762 5.111 4.340 0.016 0.000 0.265 18 Q C -0.013 175.980 176.000 -0.012 0.000 1.022 18 Q CA -0.964 54.831 55.803 -0.013 0.000 0.853 18 Q CB 1.950 30.677 28.738 -0.018 0.000 1.327 18 Q HN 0.108 nan 8.270 nan 0.000 0.449 19 L N 1.921 123.138 121.223 -0.009 0.000 2.350 19 L HA 0.502 4.852 4.340 0.016 0.000 0.275 19 L C -0.265 176.598 176.870 -0.012 0.000 1.099 19 L CA 0.230 55.065 54.840 -0.008 0.000 0.808 19 L CB 0.439 42.495 42.059 -0.004 0.000 1.149 19 L HN 0.642 nan 8.230 nan 0.000 0.442 20 K N 1.181 121.574 120.400 -0.012 0.000 2.536 20 K HA 0.479 4.809 4.320 0.016 0.000 0.269 20 K C -1.143 175.450 176.600 -0.012 0.000 0.965 20 K CA -0.747 55.531 56.287 -0.015 0.000 0.860 20 K CB 2.251 34.739 32.500 -0.020 0.000 1.423 20 K HN 0.414 nan 8.250 nan 0.000 0.438 21 E N 0.802 120.995 120.200 -0.013 0.000 2.175 21 E HA 0.614 4.974 4.350 0.016 0.000 0.278 21 E C -1.098 175.493 176.600 -0.015 0.000 0.969 21 E CA -0.716 55.677 56.400 -0.012 0.000 0.796 21 E CB 1.809 31.503 29.700 -0.011 0.000 1.104 21 E HN 0.541 nan 8.360 nan 0.000 0.395 22 A N 2.647 125.458 122.820 -0.016 0.000 2.430 22 A HA 0.670 4.999 4.320 0.016 0.000 0.300 22 A C -1.431 176.141 177.584 -0.019 0.000 1.124 22 A CA -0.753 51.273 52.037 -0.018 0.000 0.766 22 A CB 0.987 19.976 19.000 -0.019 0.000 1.328 22 A HN 0.531 nan 8.150 nan 0.000 0.424 23 L N 0.856 122.066 121.223 -0.021 0.000 2.289 23 L HA 0.508 4.858 4.340 0.016 0.000 0.285 23 L C -0.727 176.127 176.870 -0.027 0.000 1.049 23 L CA -0.308 54.518 54.840 -0.024 0.000 0.804 23 L CB 0.922 42.966 42.059 -0.025 0.000 1.195 23 L HN 0.579 nan 8.230 nan 0.000 0.428 24 L N 4.768 125.973 121.223 -0.030 0.000 2.385 24 L HA 0.296 4.645 4.340 0.016 0.000 0.281 24 L C -0.614 176.235 176.870 -0.035 0.000 1.106 24 L CA -0.005 54.815 54.840 -0.033 0.000 0.856 24 L CB 0.238 42.275 42.059 -0.037 0.000 1.186 24 L HN 0.579 nan 8.230 nan 0.000 0.453 25 D N 1.914 122.295 120.400 -0.031 0.000 2.473 25 D HA 0.158 4.807 4.640 0.016 0.000 0.253 25 D C 0.849 177.133 176.300 -0.025 0.000 1.233 25 D CA -0.309 53.673 54.000 -0.031 0.000 0.908 25 D CB 1.716 42.499 40.800 -0.028 0.000 1.170 25 D HN 0.581 nan 8.370 nan 0.000 0.558 26 T N -0.563 113.975 114.554 -0.028 0.000 3.037 26 T HA 0.167 4.527 4.350 0.016 0.000 0.251 26 T C 1.684 176.373 174.700 -0.017 0.000 1.079 26 T CA 0.501 62.590 62.100 -0.019 0.000 1.067 26 T CB 0.364 69.221 68.868 -0.017 0.000 0.948 26 T HN 0.259 nan 8.240 nan 0.000 0.496 27 G N 0.983 109.767 108.800 -0.026 0.000 2.813 27 G HA2 0.469 4.439 3.960 0.016 0.000 0.209 27 G HA3 0.469 4.439 3.960 0.016 0.000 0.209 27 G C 0.516 175.402 174.900 -0.024 0.000 1.150 27 G CA 0.124 45.209 45.100 -0.027 0.000 0.785 27 G HN 0.809 nan 8.290 nan 0.000 0.535 28 A N 0.439 123.247 122.820 -0.020 0.000 2.288 28 A HA 0.547 4.877 4.320 0.016 0.000 0.320 28 A C 0.676 178.256 177.584 -0.007 0.000 1.217 28 A CA -0.461 51.566 52.037 -0.017 0.000 0.840 28 A CB 0.958 19.947 19.000 -0.018 0.000 1.179 28 A HN 0.031 nan 8.150 nan 0.000 0.504 29 D N 0.961 121.360 120.400 -0.002 0.000 2.092 29 D HA -0.080 4.570 4.640 0.016 0.000 0.193 29 D C 0.156 176.462 176.300 0.011 0.000 0.994 29 D CA 1.677 55.682 54.000 0.007 0.000 0.828 29 D CB 0.099 40.907 40.800 0.014 0.000 0.963 29 D HN 0.654 nan 8.370 nan 0.000 0.450 30 D N -0.442 119.965 120.400 0.011 0.000 2.384 30 D HA 0.239 4.889 4.640 0.016 0.000 0.250 30 D C -0.328 175.978 176.300 0.011 0.000 1.029 30 D CA -0.277 53.734 54.000 0.017 0.000 0.990 30 D CB 1.270 42.087 40.800 0.028 0.000 1.175 30 D HN -0.205 nan 8.370 nan 0.000 0.532 31 T N 0.666 115.230 114.554 0.016 0.000 2.728 31 T HA 0.364 4.723 4.350 0.016 0.000 0.296 31 T C -0.085 174.622 174.700 0.013 0.000 0.940 31 T CA -0.471 61.635 62.100 0.010 0.000 1.013 31 T CB 0.523 69.399 68.868 0.012 0.000 0.912 31 T HN 0.049 nan 8.240 nan 0.000 0.484 32 V N 6.062 125.978 119.914 0.003 0.000 2.350 32 V HA 0.467 4.597 4.120 0.016 0.000 0.285 32 V C -0.027 176.059 176.094 -0.013 0.000 1.014 32 V CA -0.908 61.392 62.300 0.000 0.000 0.831 32 V CB 0.978 32.799 31.823 -0.003 0.000 1.000 32 V HN 0.723 nan 8.190 nan 0.000 0.433 33 L N 2.806 124.017 121.223 -0.019 0.000 2.358 33 L HA 0.635 4.984 4.340 0.016 0.000 0.268 33 L C 0.389 177.235 176.870 -0.039 0.000 1.032 33 L CA -0.856 53.964 54.840 -0.034 0.000 0.805 33 L CB 1.718 43.748 42.059 -0.048 0.000 1.253 33 L HN 0.565 nan 8.230 nan 0.000 0.452 34 E N 0.303 120.478 120.200 -0.042 0.000 2.374 34 E HA 0.064 4.424 4.350 0.016 0.000 0.260 34 E C -0.426 176.137 176.600 -0.061 0.000 1.101 34 E CA -0.626 55.747 56.400 -0.044 0.000 0.907 34 E CB 0.525 30.202 29.700 -0.039 0.000 1.014 34 E HN 0.276 nan 8.360 nan 0.000 0.427 35 E N 2.114 122.277 120.200 -0.062 0.000 3.131 35 E HA -0.135 4.224 4.350 0.016 0.000 0.258 35 E C -0.357 176.194 176.600 -0.083 0.000 0.901 35 E CA 1.107 57.462 56.400 -0.076 0.000 0.964 35 E CB -0.085 29.577 29.700 -0.064 0.000 0.903 35 E HN 0.460 nan 8.360 nan 0.000 0.537 36 M N -0.030 119.502 119.600 -0.113 0.000 2.949 36 M HA 0.319 4.808 4.480 0.016 0.000 0.270 36 M C -0.636 175.569 176.300 -0.158 0.000 1.221 36 M CA -0.826 54.402 55.300 -0.119 0.000 0.818 36 M CB 1.540 34.070 32.600 -0.116 0.000 1.635 36 M HN -0.070 nan 8.290 nan 0.000 0.492 37 S N 1.795 117.415 115.700 -0.133 0.000 3.036 37 S HA 0.527 5.007 4.470 0.016 0.000 0.301 37 S C -0.418 174.066 174.600 -0.194 0.000 1.205 37 S CA -0.627 57.496 58.200 -0.129 0.000 0.999 37 S CB -0.812 62.350 63.200 -0.063 0.000 1.337 37 S HN 0.424 nan 8.310 nan 0.000 0.515 38 L N 4.544 125.532 121.223 -0.392 0.000 2.418 38 L HA 0.441 4.790 4.340 0.016 0.000 0.265 38 L C -1.915 174.867 176.870 -0.146 0.000 1.143 38 L CA -2.102 52.433 54.840 -0.507 0.000 0.809 38 L CB 0.347 41.711 42.059 -1.157 0.000 1.124 38 L HN 0.292 nan 8.230 nan 0.000 0.456 39 P HA 0.343 nan 4.420 nan 0.000 0.286 39 P C 0.179 177.628 177.300 0.249 0.000 1.269 39 P CA 0.206 63.375 63.100 0.115 0.000 0.787 39 P CB 1.367 33.104 31.700 0.062 0.000 0.920 40 G N 3.041 111.977 108.800 0.227 0.000 2.499 40 G HA2 -0.178 3.791 3.960 0.016 0.000 0.232 40 G HA3 -0.178 3.791 3.960 0.016 0.000 0.232 40 G C -0.572 174.469 174.900 0.235 0.000 1.251 40 G CA -0.733 44.485 45.100 0.197 0.000 0.917 40 G HN 0.666 nan 8.290 nan 0.000 0.580 41 R N 0.018 120.585 120.500 0.111 0.000 2.546 41 R HA 0.612 4.961 4.340 0.016 0.000 0.266 41 R C 0.135 176.341 176.300 -0.156 0.000 1.086 41 R CA 0.146 56.239 56.100 -0.011 0.000 1.160 41 R CB 1.012 31.255 30.300 -0.096 0.000 1.138 41 R HN 0.805 nan 8.270 nan 0.000 0.567 42 W N 0.025 121.086 121.300 -0.399 0.000 3.029 42 W HA 0.535 5.200 4.660 0.007 0.000 0.339 42 W C -1.506 174.856 176.519 -0.263 0.000 1.198 42 W CA -1.040 55.968 57.345 -0.562 0.000 1.148 42 W CB 0.737 29.674 29.460 -0.871 0.000 1.451 42 W HN 0.476 nan 8.180 nan 0.000 0.564 43 K N 1.447 121.829 120.400 -0.030 0.000 2.443 43 K HA 0.637 4.966 4.320 0.016 0.000 0.251 43 K C -2.904 173.831 176.600 0.226 0.000 0.972 43 K CA -1.874 54.371 56.287 -0.070 0.000 0.833 43 K CB 2.680 35.141 32.500 -0.065 0.000 1.317 43 K HN 0.038 nan 8.250 nan 0.000 0.441 44 P HA 0.308 nan 4.420 nan 0.000 0.292 44 P C -1.553 175.823 177.300 0.125 0.000 1.283 44 P CA -0.627 62.607 63.100 0.223 0.000 0.835 44 P CB 1.435 33.248 31.700 0.187 0.000 1.017 45 K N 2.734 123.214 120.400 0.132 0.000 2.443 45 K HA 0.486 4.815 4.320 0.016 0.000 0.252 45 K C -0.383 176.280 176.600 0.105 0.000 0.933 45 K CA -0.701 55.647 56.287 0.101 0.000 0.792 45 K CB 1.272 33.830 32.500 0.098 0.000 1.185 45 K HN 0.362 nan 8.250 nan 0.000 0.425 46 M N 5.215 124.876 119.600 0.101 0.000 2.211 46 M HA 0.364 4.853 4.480 0.016 0.000 0.356 46 M C -0.359 176.054 176.300 0.189 0.000 1.216 46 M CA -0.451 54.932 55.300 0.140 0.000 1.134 46 M CB 0.364 33.022 32.600 0.096 0.000 1.564 46 M HN 0.640 nan 8.290 nan 0.000 0.463 47 I N 0.206 120.913 120.570 0.228 0.000 2.586 47 I HA 0.728 4.907 4.170 0.016 0.000 0.288 47 I C -0.210 175.957 176.117 0.085 0.000 1.147 47 I CA -0.689 60.711 61.300 0.167 0.000 1.047 47 I CB 1.873 39.914 38.000 0.069 0.000 1.244 47 I HN 0.607 nan 8.210 nan 0.000 0.429 48 G N 3.033 111.709 108.800 -0.206 0.000 2.412 48 G HA2 0.769 4.739 3.960 0.016 0.000 0.318 48 G HA3 0.769 4.739 3.960 0.016 0.000 0.318 48 G C -0.318 174.316 174.900 -0.444 0.000 1.146 48 G CA -0.252 44.311 45.100 -0.896 0.000 0.882 48 G HN 1.058 nan 8.290 nan 0.000 0.501 49 G N -0.507 108.065 108.800 -0.380 0.000 3.183 49 G HA2 0.393 4.362 3.960 0.016 0.000 0.247 49 G HA3 0.393 4.362 3.960 0.016 0.000 0.247 49 G C 0.681 175.455 174.900 -0.210 0.000 1.211 49 G CA -0.432 44.540 45.100 -0.213 0.000 0.835 49 G HN 0.539 nan 8.290 nan 0.000 0.604 50 I N 0.533 121.023 120.570 -0.133 0.000 2.439 50 I HA 0.075 4.254 4.170 0.016 0.000 0.251 50 I C 2.486 178.553 176.117 -0.083 0.000 1.139 50 I CA 1.665 62.906 61.300 -0.098 0.000 1.438 50 I CB 0.142 38.103 38.000 -0.066 0.000 1.085 50 I HN 0.497 nan 8.210 nan 0.000 0.427 51 G N -0.345 108.407 108.800 -0.080 0.000 2.623 51 G HA2 0.393 4.363 3.960 0.016 0.000 0.214 51 G HA3 0.393 4.363 3.960 0.016 0.000 0.214 51 G C 0.767 175.638 174.900 -0.049 0.000 1.138 51 G CA 0.588 45.658 45.100 -0.050 0.000 0.794 51 G HN 0.655 nan 8.290 nan 0.000 0.535 52 G N -0.871 107.860 108.800 -0.116 0.000 2.295 52 G HA2 0.041 4.010 3.960 0.016 0.000 0.195 52 G HA3 0.041 4.010 3.960 0.016 0.000 0.195 52 G C -0.689 174.044 174.900 -0.278 0.000 1.269 52 G CA -0.836 44.162 45.100 -0.170 0.000 1.170 52 G HN 0.197 nan 8.290 nan 0.000 0.511 53 F N 1.510 121.463 119.950 0.005 0.000 2.389 53 F HA 0.750 5.285 4.527 0.013 0.000 0.337 53 F C 1.199 177.003 175.800 0.008 0.000 1.112 53 F CA 0.364 58.369 58.000 0.007 0.000 1.192 53 F CB 1.425 40.431 39.000 0.009 0.000 1.185 53 F HN 0.629 nan 8.300 nan 0.000 0.552 54 I N 0.115 120.804 120.570 0.198 0.000 2.913 54 I HA 0.512 4.691 4.170 0.016 0.000 0.302 54 I C -1.485 174.706 176.117 0.124 0.000 1.246 54 I CA -1.165 60.207 61.300 0.120 0.000 1.010 54 I CB 2.178 40.210 38.000 0.054 0.000 1.259 54 I HN 0.220 nan 8.210 nan 0.000 0.434 55 K N 4.699 125.153 120.400 0.090 0.000 2.201 55 K HA 0.592 4.922 4.320 0.016 0.000 0.278 55 K C -0.419 176.217 176.600 0.060 0.000 1.027 55 K CA -0.357 55.981 56.287 0.085 0.000 0.909 55 K CB 1.718 34.265 32.500 0.079 0.000 1.062 55 K HN 0.594 nan 8.250 nan 0.000 0.465 56 V N 0.338 120.294 119.914 0.071 0.000 3.181 56 V HA 0.636 4.765 4.120 0.016 0.000 0.314 56 V C -0.215 175.910 176.094 0.051 0.000 1.173 56 V CA -1.300 61.023 62.300 0.039 0.000 1.052 56 V CB 1.920 33.772 31.823 0.049 0.000 1.123 56 V HN 0.587 nan 8.190 nan 0.000 0.454 57 R N 1.307 121.804 120.500 -0.004 0.000 2.387 57 R HA 0.522 4.871 4.340 0.016 0.000 0.314 57 R C -0.902 175.491 176.300 0.154 0.000 0.958 57 R CA -0.457 55.634 56.100 -0.015 0.000 0.846 57 R CB 1.883 31.891 30.300 -0.487 0.000 1.147 57 R HN 0.880 nan 8.270 nan 0.000 0.447 58 Q N 3.576 123.479 119.800 0.172 0.000 2.322 58 Q HA 0.270 4.620 4.340 0.016 0.000 0.265 58 Q C -1.528 174.491 176.000 0.032 0.000 0.985 58 Q CA -0.656 55.239 55.803 0.154 0.000 0.849 58 Q CB 1.198 30.009 28.738 0.121 0.000 1.274 58 Q HN 0.533 nan 8.270 nan 0.000 0.449 59 Y N 2.015 122.382 120.300 0.112 0.000 2.352 59 Y HA 0.340 4.898 4.550 0.012 0.000 0.339 59 Y C -0.422 175.518 175.900 0.068 0.000 0.992 59 Y CA -0.804 57.357 58.100 0.101 0.000 1.100 59 Y CB 1.564 40.071 38.460 0.078 0.000 1.192 59 Y HN 0.553 nan 8.280 nan 0.000 0.458 60 D N 2.838 123.343 120.400 0.175 0.000 2.181 60 D HA 0.169 4.819 4.640 0.016 0.000 0.248 60 D C -0.619 175.745 176.300 0.107 0.000 1.020 60 D CA -0.394 53.673 54.000 0.113 0.000 0.891 60 D CB 1.215 42.055 40.800 0.068 0.000 1.187 60 D HN 0.625 nan 8.370 nan 0.000 0.443 61 Q N 0.264 120.112 119.800 0.080 0.000 2.430 61 Q HA -0.198 4.151 4.340 0.016 0.000 0.365 61 Q C -1.033 175.009 176.000 0.070 0.000 1.399 61 Q CA 0.558 56.399 55.803 0.063 0.000 1.050 61 Q CB -1.499 27.268 28.738 0.049 0.000 1.201 61 Q HN 0.288 nan 8.270 nan 0.000 0.320 62 I N 2.591 123.200 120.570 0.066 0.000 2.412 62 I HA 0.366 4.545 4.170 0.016 0.000 0.296 62 I C 0.371 176.506 176.117 0.031 0.000 0.987 62 I CA -1.443 59.885 61.300 0.048 0.000 1.180 62 I CB 1.414 39.439 38.000 0.041 0.000 1.340 62 I HN 0.624 nan 8.210 nan 0.000 0.455 63 L N 8.081 129.317 121.223 0.022 0.000 2.268 63 L HA 0.520 4.869 4.340 0.016 0.000 0.289 63 L C -0.445 176.432 176.870 0.012 0.000 1.064 63 L CA 0.013 54.864 54.840 0.019 0.000 0.824 63 L CB 0.374 42.443 42.059 0.017 0.000 1.202 63 L HN 0.570 nan 8.230 nan 0.000 0.433 64 I N 3.845 124.424 120.570 0.015 0.000 2.406 64 I HA 0.415 4.594 4.170 0.016 0.000 0.290 64 I C -0.537 175.593 176.117 0.022 0.000 0.999 64 I CA -0.353 60.954 61.300 0.011 0.000 1.124 64 I CB 1.366 39.369 38.000 0.004 0.000 1.289 64 I HN 0.642 nan 8.210 nan 0.000 0.441 65 E N 7.392 127.606 120.200 0.023 0.000 2.249 65 E HA 0.489 4.848 4.350 0.016 0.000 0.280 65 E C -1.294 175.330 176.600 0.039 0.000 1.016 65 E CA -0.646 55.778 56.400 0.040 0.000 0.830 65 E CB 1.251 30.972 29.700 0.034 0.000 1.081 65 E HN 0.631 nan 8.360 nan 0.000 0.395 66 I N 3.769 124.374 120.570 0.059 0.000 2.476 66 I HA 0.157 4.336 4.170 0.016 0.000 0.281 66 I C -0.446 175.694 176.117 0.037 0.000 1.040 66 I CA -0.780 60.536 61.300 0.028 0.000 1.094 66 I CB 1.299 39.294 38.000 -0.008 0.000 1.219 66 I HN 0.674 nan 8.210 nan 0.000 0.450 67 C N 4.941 124.264 119.300 0.038 0.000 4.167 67 C HA -0.135 4.334 4.460 0.016 0.000 0.302 67 C C 1.555 176.673 174.990 0.213 0.000 1.384 67 C CA 0.529 59.589 59.018 0.069 0.000 2.041 67 C CB -2.574 25.165 27.740 -0.001 0.000 1.303 67 C HN 1.369 nan 8.230 nan 0.000 0.718 68 G N 0.514 109.407 108.800 0.156 0.000 2.323 68 G HA2 -0.257 3.713 3.960 0.016 0.000 0.292 68 G HA3 -0.257 3.713 3.960 0.016 0.000 0.292 68 G C -0.213 174.764 174.900 0.129 0.000 1.040 68 G CA 0.707 45.880 45.100 0.122 0.000 0.942 68 G HN 1.017 nan 8.290 nan 0.000 0.506 69 H N -0.350 118.722 119.070 0.002 0.000 2.689 69 H HA 0.292 4.858 4.556 0.016 0.000 0.346 69 H C -0.185 175.145 175.328 0.003 0.000 1.037 69 H CA -0.942 55.108 56.048 0.003 0.000 1.234 69 H CB 1.468 31.232 29.762 0.004 0.000 1.572 69 H HN 0.100 nan 8.280 nan 0.000 0.524 70 K N 2.293 122.758 120.400 0.109 0.000 2.248 70 K HA 0.551 4.880 4.320 0.016 0.000 0.281 70 K C -0.431 176.206 176.600 0.061 0.000 1.054 70 K CA -0.388 55.937 56.287 0.063 0.000 0.903 70 K CB 1.719 34.237 32.500 0.030 0.000 1.077 70 K HN 0.559 nan 8.250 nan 0.000 0.474 71 A N 3.584 126.433 122.820 0.049 0.000 2.386 71 A HA 0.804 5.134 4.320 0.016 0.000 0.308 71 A C -0.763 176.840 177.584 0.032 0.000 1.128 71 A CA -0.819 51.241 52.037 0.039 0.000 0.789 71 A CB 0.815 19.836 19.000 0.035 0.000 1.325 71 A HN 0.676 nan 8.150 nan 0.000 0.437 72 I N 0.917 121.505 120.570 0.031 0.000 2.563 72 I HA 0.555 4.735 4.170 0.016 0.000 0.281 72 I C 0.363 176.500 176.117 0.034 0.000 1.110 72 I CA 0.360 61.678 61.300 0.031 0.000 1.073 72 I CB 1.920 39.938 38.000 0.029 0.000 1.215 72 I HN 0.906 nan 8.210 nan 0.000 0.460 73 G N 2.494 111.317 108.800 0.038 0.000 2.870 73 G HA2 0.528 4.498 3.960 0.016 0.000 0.299 73 G HA3 0.528 4.498 3.960 0.016 0.000 0.299 73 G C -1.199 173.735 174.900 0.056 0.000 1.324 73 G CA -0.482 44.643 45.100 0.041 0.000 0.808 73 G HN 0.148 nan 8.290 nan 0.000 0.535 74 T N 0.898 115.488 114.554 0.060 0.000 2.729 74 T HA 0.475 4.835 4.350 0.016 0.000 0.296 74 T C -0.066 174.677 174.700 0.072 0.000 0.928 74 T CA 0.020 62.166 62.100 0.077 0.000 1.045 74 T CB 0.761 69.670 68.868 0.069 0.000 0.902 74 T HN 0.410 nan 8.240 nan 0.000 0.500 75 V N 5.922 125.895 119.914 0.098 0.000 2.459 75 V HA 0.457 4.586 4.120 0.016 0.000 0.295 75 V C 0.007 176.181 176.094 0.132 0.000 1.029 75 V CA -0.978 61.370 62.300 0.081 0.000 0.874 75 V CB 1.441 33.289 31.823 0.042 0.000 0.985 75 V HN 0.713 nan 8.190 nan 0.000 0.438 76 L N 4.899 126.179 121.223 0.096 0.000 2.282 76 L HA 0.576 4.926 4.340 0.016 0.000 0.288 76 L C -0.490 176.420 176.870 0.065 0.000 1.033 76 L CA -0.726 54.180 54.840 0.109 0.000 0.807 76 L CB 1.640 43.743 42.059 0.073 0.000 1.209 76 L HN 0.351 nan 8.230 nan 0.000 0.423 77 V N 2.709 122.670 119.914 0.079 0.000 2.383 77 V HA 0.848 4.977 4.120 0.016 0.000 0.275 77 V C 0.586 176.662 176.094 -0.030 0.000 1.036 77 V CA -0.094 62.200 62.300 -0.010 0.000 0.889 77 V CB 1.011 32.795 31.823 -0.064 0.000 0.985 77 V HN 1.009 nan 8.190 nan 0.000 0.459 78 G N 5.571 114.348 108.800 -0.038 0.000 2.488 78 G HA2 0.500 4.470 3.960 0.016 0.000 0.301 78 G HA3 0.500 4.470 3.960 0.016 0.000 0.301 78 G C -3.237 171.643 174.900 -0.033 0.000 1.339 78 G CA -0.754 44.324 45.100 -0.037 0.000 0.803 78 G HN 0.381 nan 8.290 nan 0.000 0.482 79 P HA 0.211 nan 4.420 nan 0.000 0.241 79 P C 0.021 177.309 177.300 -0.021 0.000 1.760 79 P CA 0.353 63.439 63.100 -0.023 0.000 1.081 79 P CB 0.160 31.850 31.700 -0.017 0.000 1.975 80 T N 1.724 116.264 114.554 -0.023 0.000 2.929 80 T HA 0.430 4.790 4.350 0.016 0.000 0.284 80 T C -1.420 173.266 174.700 -0.023 0.000 1.014 80 T CA -2.258 59.828 62.100 -0.023 0.000 1.051 80 T CB 0.810 69.664 68.868 -0.023 0.000 1.028 80 T HN -0.076 nan 8.240 nan 0.000 0.485 81 P HA 0.082 nan 4.420 nan 0.000 0.216 81 P C 0.069 177.357 177.300 -0.021 0.000 1.150 81 P CA 0.498 63.585 63.100 -0.021 0.000 0.837 81 P CB 0.172 31.859 31.700 -0.022 0.000 0.786 82 V N -1.647 118.253 119.914 -0.022 0.000 3.206 82 V HA 0.357 4.487 4.120 0.016 0.000 0.305 82 V C -1.376 174.704 176.094 -0.023 0.000 1.257 82 V CA -1.138 61.149 62.300 -0.022 0.000 1.057 82 V CB 2.217 34.028 31.823 -0.021 0.000 1.075 82 V HN -0.273 nan 8.190 nan 0.000 0.443 83 N N 2.912 121.599 118.700 -0.023 0.000 2.416 83 N HA 0.327 5.077 4.740 0.016 0.000 0.265 83 N C -0.633 174.865 175.510 -0.021 0.000 1.195 83 N CA 0.344 53.380 53.050 -0.023 0.000 0.943 83 N CB 0.199 38.672 38.487 -0.023 0.000 1.115 83 N HN 0.487 nan 8.380 nan 0.000 0.481 84 I N 3.476 124.035 120.570 -0.020 0.000 2.331 84 I HA 0.216 4.396 4.170 0.016 0.000 0.292 84 I C 0.257 176.364 176.117 -0.015 0.000 0.998 84 I CA -0.265 61.024 61.300 -0.019 0.000 1.267 84 I CB 1.022 39.010 38.000 -0.019 0.000 1.386 84 I HN 0.246 nan 8.210 nan 0.000 0.476 85 I N 6.547 127.107 120.570 -0.016 0.000 2.337 85 I HA 0.362 4.542 4.170 0.016 0.000 0.285 85 I C 0.721 176.830 176.117 -0.013 0.000 1.041 85 I CA 0.040 61.332 61.300 -0.014 0.000 1.199 85 I CB 0.427 38.416 38.000 -0.018 0.000 1.370 85 I HN 0.626 nan 8.210 nan 0.000 0.470 86 G N 5.274 114.070 108.800 -0.007 0.000 2.557 86 G HA2 0.407 4.376 3.960 0.016 0.000 0.302 86 G HA3 0.407 4.376 3.960 0.016 0.000 0.302 86 G C 0.934 175.833 174.900 -0.002 0.000 1.311 86 G CA -0.492 44.605 45.100 -0.005 0.000 1.030 86 G HN 0.537 nan 8.290 nan 0.000 0.509 87 R N 0.196 120.696 120.500 -0.000 0.000 2.119 87 R HA -0.195 4.154 4.340 0.016 0.000 0.246 87 R C 2.570 178.874 176.300 0.007 0.000 1.146 87 R CA 1.833 57.935 56.100 0.003 0.000 0.962 87 R CB -0.377 29.926 30.300 0.005 0.000 0.863 87 R HN 0.749 nan 8.270 nan 0.000 0.442 88 N N 1.370 120.077 118.700 0.011 0.000 2.091 88 N HA -0.234 4.515 4.740 0.016 0.000 0.193 88 N C 1.496 177.015 175.510 0.015 0.000 1.021 88 N CA 1.838 54.897 53.050 0.016 0.000 0.862 88 N CB -0.335 38.165 38.487 0.021 0.000 1.018 88 N HN 0.320 nan 8.380 nan 0.000 0.429 89 L N -0.393 120.837 121.223 0.011 0.000 2.556 89 L HA 0.248 4.598 4.340 0.016 0.000 0.226 89 L C 2.383 179.254 176.870 0.002 0.000 1.089 89 L CA -0.153 54.693 54.840 0.010 0.000 0.864 89 L CB -0.022 42.043 42.059 0.011 0.000 1.067 89 L HN -0.013 nan 8.230 nan 0.000 0.477 90 L N -0.013 121.208 121.223 -0.003 0.000 2.027 90 L HA -0.145 4.204 4.340 0.016 0.000 0.206 90 L C 2.901 179.769 176.870 -0.003 0.000 1.074 90 L CA 1.934 56.768 54.840 -0.011 0.000 0.745 90 L CB -1.120 40.931 42.059 -0.013 0.000 0.898 90 L HN 0.405 nan 8.230 nan 0.000 0.433 91 T N -2.670 111.887 114.554 0.004 0.000 2.737 91 T HA -0.267 4.092 4.350 0.016 0.000 0.269 91 T C 1.781 176.489 174.700 0.014 0.000 1.040 91 T CA 1.331 63.436 62.100 0.009 0.000 1.142 91 T CB -0.424 68.451 68.868 0.011 0.000 0.861 91 T HN 0.375 nan 8.240 nan 0.000 0.456 92 Q N 1.170 120.980 119.800 0.017 0.000 2.061 92 Q HA -0.048 4.302 4.340 0.016 0.000 0.204 92 Q C 2.523 178.545 176.000 0.037 0.000 0.984 92 Q CA 1.850 57.669 55.803 0.026 0.000 0.846 92 Q CB -0.510 28.245 28.738 0.029 0.000 0.902 92 Q HN 0.883 nan 8.270 nan 0.000 0.421 93 I N -2.739 117.847 120.570 0.028 0.000 3.735 93 I HA 0.306 4.486 4.170 0.016 0.000 0.310 93 I C 0.594 176.723 176.117 0.019 0.000 1.270 93 I CA 0.448 61.770 61.300 0.036 0.000 1.207 93 I CB -0.262 37.716 38.000 -0.037 0.000 1.013 93 I HN 0.148 nan 8.210 nan 0.000 0.452 94 G N 1.736 110.547 108.800 0.018 0.000 2.370 94 G HA2 -0.297 3.672 3.960 0.016 0.000 0.295 94 G HA3 -0.297 3.672 3.960 0.016 0.000 0.295 94 G C -0.072 174.828 174.900 -0.001 0.000 1.045 94 G CA 0.105 45.214 45.100 0.016 0.000 1.199 94 G HN 0.612 nan 8.290 nan 0.000 0.513 95 C N 2.223 121.517 119.300 -0.010 0.000 2.307 95 C HA 0.923 5.393 4.460 0.016 0.000 0.340 95 C C 0.945 175.935 174.990 0.001 0.000 1.275 95 C CA 0.493 59.501 59.018 -0.016 0.000 1.811 95 C CB 0.109 27.832 27.740 -0.028 0.000 2.372 95 C HN 1.236 nan 8.230 nan 0.000 0.531 96 T N 4.452 119.011 114.554 0.008 0.000 2.906 96 T HA 0.596 4.955 4.350 0.016 0.000 0.295 96 T C -0.781 173.944 174.700 0.042 0.000 1.061 96 T CA -0.748 61.366 62.100 0.023 0.000 1.000 96 T CB 0.997 69.878 68.868 0.022 0.000 1.103 96 T HN 0.607 nan 8.240 nan 0.000 0.486 97 L N 2.826 124.094 121.223 0.075 0.000 2.331 97 L HA 0.489 4.839 4.340 0.016 0.000 0.278 97 L C 0.308 177.299 176.870 0.202 0.000 1.106 97 L CA -0.676 54.252 54.840 0.147 0.000 0.824 97 L CB 0.527 42.711 42.059 0.208 0.000 1.142 97 L HN 0.644 nan 8.230 nan 0.000 0.443 98 N N 3.089 121.938 118.700 0.248 0.000 2.258 98 N HA 0.678 5.427 4.740 0.016 0.000 0.299 98 N C -1.143 174.629 175.510 0.437 0.000 1.047 98 N CA -0.265 52.918 53.050 0.223 0.000 0.814 98 N CB 2.531 41.081 38.487 0.106 0.000 1.413 98 N HN 0.264 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.938 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.537 4.527 0.016 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574