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 1hhp_1_A 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 0.628 120.442 119.800 0.023 0.000 2.325 2 Q HA 0.692 5.032 4.340 0.001 0.000 0.270 2 Q C -1.259 174.757 176.000 0.027 0.000 1.020 2 Q CA -0.603 55.214 55.803 0.024 0.000 0.785 2 Q CB 1.139 29.897 28.738 0.033 0.000 1.259 2 Q HN 0.363 nan 8.270 nan 0.000 0.452 3 I N 3.137 123.719 120.570 0.020 0.000 2.474 3 I HA 0.379 4.549 4.170 0.001 0.000 0.294 3 I C 0.204 176.336 176.117 0.025 0.000 1.005 3 I CA -0.751 60.563 61.300 0.024 0.000 1.113 3 I CB 2.174 40.178 38.000 0.007 0.000 1.289 3 I HN 0.673 nan 8.210 nan 0.000 0.436 4 T N 3.408 117.991 114.554 0.048 0.000 2.944 4 T HA 0.452 4.802 4.350 0.001 0.000 0.284 4 T C 0.138 174.824 174.700 -0.023 0.000 1.010 4 T CA -0.766 61.351 62.100 0.028 0.000 1.025 4 T CB 1.623 70.586 68.868 0.158 0.000 1.079 4 T HN 0.240 nan 8.240 nan 0.000 0.516 5 L N 0.741 121.867 121.223 -0.163 0.000 2.984 5 L HA 0.349 4.690 4.340 0.001 0.000 0.246 5 L C 0.830 177.601 176.870 -0.165 0.000 1.268 5 L CA -0.600 54.152 54.840 -0.146 0.000 1.054 5 L CB -1.639 40.317 42.059 -0.172 0.000 1.393 5 L HN 0.804 nan 8.230 nan 0.000 0.532 6 W N 0.436 121.729 121.300 -0.011 0.000 2.425 6 W HA -0.028 4.633 4.660 0.001 0.000 0.277 6 W C 1.112 177.624 176.519 -0.012 0.000 1.231 6 W CA 0.391 57.729 57.345 -0.012 0.000 1.248 6 W CB 0.266 29.720 29.460 -0.009 0.000 1.117 6 W HN 0.230 nan 8.180 nan 0.000 0.568 7 Q N -0.460 119.444 119.800 0.174 0.000 2.413 7 Q HA 0.346 4.686 4.340 0.001 0.000 0.276 7 Q C -0.276 175.752 176.000 0.046 0.000 1.099 7 Q CA -1.190 54.672 55.803 0.099 0.000 0.814 7 Q CB 1.846 30.638 28.738 0.089 0.000 1.379 7 Q HN -0.160 nan 8.270 nan 0.000 0.436 8 R N 2.500 123.015 120.500 0.025 0.000 2.481 8 R HA -0.052 4.288 4.340 0.001 0.000 0.291 8 R C -1.878 174.426 176.300 0.006 0.000 0.934 8 R CA -0.231 55.873 56.100 0.006 0.000 1.116 8 R CB -0.124 30.178 30.300 0.004 0.000 0.895 8 R HN 0.294 nan 8.270 nan 0.000 0.410 9 P HA 0.029 nan 4.420 nan 0.000 0.230 9 P C -0.630 176.668 177.300 -0.002 0.000 1.791 9 P CA -0.066 63.033 63.100 -0.001 0.000 1.020 9 P CB 0.210 31.903 31.700 -0.012 0.000 1.977 10 L N 2.654 123.878 121.223 0.002 0.000 2.417 10 L HA 0.312 4.652 4.340 0.001 0.000 0.268 10 L C 1.014 177.884 176.870 -0.000 0.000 1.158 10 L CA -0.354 54.485 54.840 -0.001 0.000 0.819 10 L CB 1.008 43.067 42.059 0.001 0.000 1.112 10 L HN 0.129 nan 8.230 nan 0.000 0.458 11 V N -0.824 119.088 119.914 -0.003 0.000 3.078 11 V HA 0.629 4.749 4.120 0.001 0.000 0.311 11 V C -0.074 176.019 176.094 -0.001 0.000 1.138 11 V CA -0.725 61.574 62.300 -0.002 0.000 1.007 11 V CB 1.820 33.638 31.823 -0.009 0.000 1.045 11 V HN 0.693 nan 8.190 nan 0.000 0.432 12 T N 3.794 118.350 114.554 0.003 0.000 2.806 12 T HA 0.689 5.040 4.350 0.001 0.000 0.290 12 T C -0.162 174.541 174.700 0.005 0.000 0.966 12 T CA -0.061 62.040 62.100 0.003 0.000 1.060 12 T CB 0.318 69.189 68.868 0.005 0.000 0.927 12 T HN 0.883 nan 8.240 nan 0.000 0.485 13 I N 0.865 121.435 120.570 0.001 0.000 2.603 13 I HA 0.720 4.890 4.170 0.001 0.000 0.300 13 I C -0.533 175.584 176.117 0.000 0.000 1.017 13 I CA -1.057 60.244 61.300 0.002 0.000 1.098 13 I CB 1.916 39.914 38.000 -0.004 0.000 1.279 13 I HN 0.333 nan 8.210 nan 0.000 0.437 14 K N 6.427 126.829 120.400 0.004 0.000 2.376 14 K HA 0.692 5.012 4.320 0.001 0.000 0.257 14 K C -1.786 174.812 176.600 -0.004 0.000 0.939 14 K CA -0.741 55.546 56.287 -0.001 0.000 0.809 14 K CB 2.159 34.661 32.500 0.005 0.000 1.121 14 K HN 0.863 nan 8.250 nan 0.000 0.425 15 I N 2.362 122.924 120.570 -0.015 0.000 2.649 15 I HA 0.315 4.486 4.170 0.001 0.000 0.289 15 I C 0.263 176.360 176.117 -0.033 0.000 1.222 15 I CA 0.181 61.467 61.300 -0.023 0.000 1.046 15 I CB 1.763 39.743 38.000 -0.033 0.000 1.272 15 I HN 0.867 nan 8.210 nan 0.000 0.425 16 G N 4.444 113.225 108.800 -0.032 0.000 2.179 16 G HA2 -0.111 3.849 3.960 0.001 0.000 0.257 16 G HA3 -0.111 3.849 3.960 0.001 0.000 0.257 16 G C 1.120 176.005 174.900 -0.024 0.000 1.010 16 G CA 0.770 45.848 45.100 -0.036 0.000 0.736 16 G HN 2.117 nan 8.290 nan 0.000 0.513 17 G N -1.162 107.628 108.800 -0.016 0.000 2.550 17 G HA2 -0.304 3.656 3.960 0.001 0.000 0.233 17 G HA3 -0.304 3.656 3.960 0.001 0.000 0.233 17 G C 0.565 175.457 174.900 -0.014 0.000 1.170 17 G CA 1.104 46.196 45.100 -0.012 0.000 0.693 17 G HN 1.503 nan 8.290 nan 0.000 0.512 18 Q N 0.235 120.023 119.800 -0.021 0.000 2.304 18 Q HA 0.466 4.806 4.340 0.001 0.000 0.301 18 Q C -0.105 175.883 176.000 -0.019 0.000 1.063 18 Q CA 0.459 56.248 55.803 -0.023 0.000 0.947 18 Q CB 0.957 29.674 28.738 -0.034 0.000 1.201 18 Q HN 0.542 nan 8.270 nan 0.000 0.389 19 L N 2.956 124.169 121.223 -0.015 0.000 2.319 19 L HA 0.427 4.768 4.340 0.001 0.000 0.281 19 L C -1.021 175.841 176.870 -0.013 0.000 1.005 19 L CA 0.062 54.895 54.840 -0.011 0.000 0.828 19 L CB 1.011 43.066 42.059 -0.007 0.000 1.227 19 L HN 0.485 nan 8.230 nan 0.000 0.415 20 K N 2.675 123.067 120.400 -0.013 0.000 2.378 20 K HA 0.612 4.933 4.320 0.001 0.000 0.244 20 K C -1.265 175.329 176.600 -0.010 0.000 1.039 20 K CA -0.880 55.398 56.287 -0.015 0.000 0.863 20 K CB 2.013 34.501 32.500 -0.020 0.000 1.326 20 K HN 0.644 nan 8.250 nan 0.000 0.460 21 E N 0.089 120.283 120.200 -0.010 0.000 2.238 21 E HA 0.741 5.092 4.350 0.001 0.000 0.267 21 E C -1.475 175.119 176.600 -0.010 0.000 0.887 21 E CA -1.197 55.199 56.400 -0.008 0.000 0.769 21 E CB 2.068 31.765 29.700 -0.005 0.000 1.187 21 E HN 0.532 nan 8.360 nan 0.000 0.416 22 A N 2.490 125.305 122.820 -0.009 0.000 2.566 22 A HA 0.556 4.876 4.320 0.001 0.000 0.292 22 A C -1.546 176.032 177.584 -0.011 0.000 1.112 22 A CA -0.926 51.104 52.037 -0.011 0.000 0.707 22 A CB 1.498 20.491 19.000 -0.012 0.000 1.302 22 A HN 0.612 nan 8.150 nan 0.000 0.409 23 L N 0.913 122.128 121.223 -0.012 0.000 2.290 23 L HA 0.540 4.880 4.340 0.001 0.000 0.284 23 L C -0.898 175.963 176.870 -0.015 0.000 1.078 23 L CA -0.112 54.721 54.840 -0.013 0.000 0.815 23 L CB 0.480 42.530 42.059 -0.014 0.000 1.162 23 L HN 0.548 nan 8.230 nan 0.000 0.435 24 L N 5.278 126.491 121.223 -0.016 0.000 2.283 24 L HA 0.335 4.675 4.340 0.001 0.000 0.287 24 L C -0.421 176.438 176.870 -0.019 0.000 1.073 24 L CA -0.103 54.725 54.840 -0.019 0.000 0.822 24 L CB 0.531 42.576 42.059 -0.023 0.000 1.186 24 L HN 0.562 nan 8.230 nan 0.000 0.436 25 D N 2.009 122.399 120.400 -0.016 0.000 2.446 25 D HA 0.100 4.740 4.640 0.001 0.000 0.251 25 D C 1.163 177.454 176.300 -0.014 0.000 1.137 25 D CA -0.371 53.619 54.000 -0.017 0.000 0.890 25 D CB 1.445 42.235 40.800 -0.016 0.000 1.071 25 D HN 0.573 nan 8.370 nan 0.000 0.528 26 T N -0.153 114.392 114.554 -0.014 0.000 3.098 26 T HA 0.039 4.389 4.350 0.001 0.000 0.266 26 T C 1.516 176.212 174.700 -0.008 0.000 1.145 26 T CA 0.525 62.620 62.100 -0.009 0.000 1.092 26 T CB 0.146 69.011 68.868 -0.006 0.000 0.908 26 T HN 0.312 nan 8.240 nan 0.000 0.526 27 G N 0.261 109.054 108.800 -0.012 0.000 3.126 27 G HA2 0.538 4.498 3.960 0.001 0.000 0.224 27 G HA3 0.538 4.498 3.960 0.001 0.000 0.224 27 G C 0.390 175.285 174.900 -0.008 0.000 1.142 27 G CA -0.021 45.072 45.100 -0.011 0.000 0.759 27 G HN 0.750 nan 8.290 nan 0.000 0.550 28 A N 0.721 123.537 122.820 -0.007 0.000 2.249 28 A HA 0.523 4.843 4.320 0.001 0.000 0.314 28 A C 0.628 178.212 177.584 0.001 0.000 1.290 28 A CA -0.466 51.568 52.037 -0.005 0.000 0.893 28 A CB 0.720 19.716 19.000 -0.006 0.000 1.165 28 A HN 0.044 nan 8.150 nan 0.000 0.530 29 D N 1.016 121.419 120.400 0.005 0.000 2.219 29 D HA -0.045 4.596 4.640 0.001 0.000 0.205 29 D C -0.032 176.276 176.300 0.013 0.000 0.970 29 D CA 1.494 55.500 54.000 0.010 0.000 0.851 29 D CB 0.247 41.055 40.800 0.014 0.000 0.943 29 D HN 0.578 nan 8.370 nan 0.000 0.488 30 D N -0.611 119.798 120.400 0.014 0.000 2.374 30 D HA 0.286 4.926 4.640 0.001 0.000 0.239 30 D C -0.286 176.022 176.300 0.015 0.000 0.991 30 D CA -0.333 53.678 54.000 0.019 0.000 0.960 30 D CB 1.669 42.483 40.800 0.024 0.000 1.284 30 D HN -0.264 nan 8.370 nan 0.000 0.512 31 T N 0.455 115.021 114.554 0.020 0.000 2.795 31 T HA 0.498 4.848 4.350 0.001 0.000 0.282 31 T C -0.183 174.527 174.700 0.016 0.000 0.980 31 T CA -0.523 61.586 62.100 0.015 0.000 1.012 31 T CB 1.031 69.910 68.868 0.018 0.000 0.936 31 T HN 0.045 nan 8.240 nan 0.000 0.457 32 V N 4.941 124.858 119.914 0.006 0.000 2.525 32 V HA 0.518 4.638 4.120 0.001 0.000 0.299 32 V C -0.513 175.578 176.094 -0.006 0.000 1.034 32 V CA -0.835 61.468 62.300 0.005 0.000 0.863 32 V CB 1.561 33.383 31.823 -0.002 0.000 0.999 32 V HN 0.735 nan 8.190 nan 0.000 0.423 33 L N 3.491 124.708 121.223 -0.010 0.000 2.333 33 L HA 0.588 4.929 4.340 0.001 0.000 0.269 33 L C 0.500 177.349 176.870 -0.035 0.000 1.010 33 L CA -0.747 54.078 54.840 -0.025 0.000 0.818 33 L CB 2.281 44.320 42.059 -0.034 0.000 1.306 33 L HN 0.850 nan 8.230 nan 0.000 0.430 34 E N 0.921 121.099 120.200 -0.037 0.000 2.413 34 E HA -0.019 4.331 4.350 0.001 0.000 0.263 34 E C -0.435 176.130 176.600 -0.058 0.000 1.015 34 E CA -0.638 55.737 56.400 -0.042 0.000 0.916 34 E CB 0.723 30.402 29.700 -0.036 0.000 0.947 34 E HN 0.385 nan 8.360 nan 0.000 0.440 35 E N 3.516 123.681 120.200 -0.059 0.000 2.820 35 E HA -0.083 4.268 4.350 0.001 0.000 0.251 35 E C -0.479 176.073 176.600 -0.080 0.000 0.944 35 E CA 0.964 57.319 56.400 -0.075 0.000 0.955 35 E CB 0.030 29.692 29.700 -0.063 0.000 0.904 35 E HN 0.563 nan 8.360 nan 0.000 0.513 36 M N 1.217 120.750 119.600 -0.111 0.000 2.773 36 M HA 0.472 4.952 4.480 0.001 0.000 0.270 36 M C -1.185 175.026 176.300 -0.149 0.000 1.238 36 M CA -0.888 54.345 55.300 -0.112 0.000 0.832 36 M CB 1.800 34.332 32.600 -0.114 0.000 1.672 36 M HN 0.084 nan 8.290 nan 0.000 0.480 37 S N 1.984 117.612 115.700 -0.120 0.000 2.498 37 S HA 0.641 5.111 4.470 0.001 0.000 0.324 37 S C -0.736 173.780 174.600 -0.140 0.000 1.071 37 S CA -0.722 57.406 58.200 -0.120 0.000 1.113 37 S CB 0.584 63.753 63.200 -0.050 0.000 0.976 37 S HN 0.510 nan 8.310 nan 0.000 0.462 38 L N 5.668 126.739 121.223 -0.255 0.000 2.272 38 L HA 0.398 4.738 4.340 0.001 0.000 0.289 38 L C -1.816 175.024 176.870 -0.050 0.000 1.032 38 L CA -2.139 52.540 54.840 -0.269 0.000 0.810 38 L CB 1.011 42.662 42.059 -0.681 0.000 1.205 38 L HN 0.374 nan 8.230 nan 0.000 0.422 39 P HA 0.118 nan 4.420 nan 0.000 0.260 39 P C -0.102 177.316 177.300 0.197 0.000 1.185 39 P CA 0.402 63.565 63.100 0.105 0.000 0.763 39 P CB 0.939 32.677 31.700 0.063 0.000 0.776 40 G N 1.948 110.917 108.800 0.282 0.000 2.325 40 G HA2 0.399 4.359 3.960 0.001 0.000 0.295 40 G HA3 0.399 4.359 3.960 0.001 0.000 0.295 40 G C -1.768 173.283 174.900 0.253 0.000 1.274 40 G CA -0.626 44.662 45.100 0.312 0.000 0.857 40 G HN 0.589 nan 8.290 nan 0.000 0.499 41 R N 0.561 121.147 120.500 0.143 0.000 2.514 41 R HA 0.487 4.827 4.340 0.001 0.000 0.296 41 R C -1.131 175.117 176.300 -0.088 0.000 1.012 41 R CA -0.967 55.120 56.100 -0.022 0.000 0.897 41 R CB 0.868 31.139 30.300 -0.048 0.000 1.184 41 R HN 0.799 nan 8.270 nan 0.000 0.440 42 W N 3.962 125.095 121.300 -0.278 0.000 2.820 42 W HA 0.636 5.297 4.660 0.000 0.000 0.350 42 W C -1.002 175.373 176.519 -0.241 0.000 1.116 42 W CA -0.944 56.121 57.345 -0.467 0.000 1.146 42 W CB 0.881 29.892 29.460 -0.749 0.000 1.433 42 W HN 0.250 nan 8.180 nan 0.000 0.561 43 K N 0.926 121.382 120.400 0.093 0.000 2.378 43 K HA 0.514 4.834 4.320 0.001 0.000 0.252 43 K C -2.978 173.770 176.600 0.245 0.000 0.931 43 K CA -2.060 54.259 56.287 0.053 0.000 0.794 43 K CB 1.950 34.444 32.500 -0.010 0.000 1.181 43 K HN 0.016 nan 8.250 nan 0.000 0.425 44 P HA 0.111 nan 4.420 nan 0.000 0.269 44 P C -0.995 176.385 177.300 0.133 0.000 1.217 44 P CA -0.013 63.237 63.100 0.250 0.000 0.783 44 P CB 0.376 32.197 31.700 0.202 0.000 0.898 45 K N 1.410 121.874 120.400 0.107 0.000 2.569 45 K HA 0.590 4.911 4.320 0.001 0.000 0.259 45 K C -1.709 174.944 176.600 0.088 0.000 0.932 45 K CA -0.469 55.867 56.287 0.083 0.000 0.833 45 K CB 0.975 33.520 32.500 0.075 0.000 1.340 45 K HN 0.208 nan 8.250 nan 0.000 0.429 46 M N 5.438 125.099 119.600 0.103 0.000 2.336 46 M HA 0.622 5.102 4.480 0.001 0.000 0.342 46 M C -1.106 175.315 176.300 0.201 0.000 1.128 46 M CA -0.936 54.456 55.300 0.153 0.000 1.016 46 M CB 1.161 33.850 32.600 0.148 0.000 1.665 46 M HN 0.580 nan 8.290 nan 0.000 0.445 47 I N 0.449 121.133 120.570 0.189 0.000 2.828 47 I HA 0.932 5.102 4.170 0.001 0.000 0.302 47 I C -0.006 176.088 176.117 -0.040 0.000 1.101 47 I CA -1.122 60.249 61.300 0.118 0.000 1.031 47 I CB 2.060 40.081 38.000 0.036 0.000 1.231 47 I HN 0.676 nan 8.210 nan 0.000 0.427 48 G N 1.757 110.404 108.800 -0.256 0.000 2.507 48 G HA2 0.658 4.619 3.960 0.001 0.000 0.271 48 G HA3 0.658 4.619 3.960 0.001 0.000 0.271 48 G C -0.342 174.294 174.900 -0.440 0.000 1.189 48 G CA -0.242 44.369 45.100 -0.815 0.000 0.859 48 G HN 1.176 nan 8.290 nan 0.000 0.542 49 G N -0.640 107.887 108.800 -0.455 0.000 2.649 49 G HA2 0.477 4.437 3.960 0.001 0.000 0.290 49 G HA3 0.477 4.437 3.960 0.001 0.000 0.290 49 G C -1.045 173.737 174.900 -0.197 0.000 1.426 49 G CA -0.890 44.068 45.100 -0.238 0.000 0.794 49 G HN 0.848 nan 8.290 nan 0.000 0.483 50 I N 0.985 121.483 120.570 -0.120 0.000 2.752 50 I HA 0.380 4.551 4.170 0.001 0.000 0.289 50 I C 1.511 177.585 176.117 -0.073 0.000 1.197 50 I CA 2.185 63.435 61.300 -0.083 0.000 1.432 50 I CB 0.641 38.607 38.000 -0.057 0.000 1.359 50 I HN 1.893 nan 8.210 nan 0.000 0.571 51 G N 3.810 112.578 108.800 -0.054 0.000 2.320 51 G HA2 -0.034 3.926 3.960 0.001 0.000 0.242 51 G HA3 -0.034 3.926 3.960 0.001 0.000 0.242 51 G C 0.733 175.616 174.900 -0.028 0.000 1.033 51 G CA -0.032 45.049 45.100 -0.031 0.000 0.620 51 G HN 1.978 nan 8.290 nan 0.000 0.517 52 G N -1.644 107.105 108.800 -0.085 0.000 2.343 52 G HA2 0.525 4.485 3.960 0.001 0.000 0.289 52 G HA3 0.525 4.485 3.960 0.001 0.000 0.289 52 G C -1.029 173.724 174.900 -0.244 0.000 1.295 52 G CA -0.289 44.781 45.100 -0.051 0.000 0.869 52 G HN 0.799 nan 8.290 nan 0.000 0.522 53 F N 0.891 120.842 119.950 0.003 0.000 2.396 53 F HA 0.658 5.186 4.527 0.000 0.000 0.343 53 F C 1.195 176.997 175.800 0.003 0.000 1.104 53 F CA -0.340 57.663 58.000 0.004 0.000 1.161 53 F CB 1.336 40.340 39.000 0.006 0.000 1.146 53 F HN 0.530 nan 8.300 nan 0.000 0.522 54 I N -0.194 120.425 120.570 0.082 0.000 2.693 54 I HA 0.581 4.752 4.170 0.001 0.000 0.303 54 I C -1.001 175.167 176.117 0.084 0.000 1.025 54 I CA -1.115 60.221 61.300 0.061 0.000 1.086 54 I CB 1.946 39.949 38.000 0.005 0.000 1.268 54 I HN 0.396 nan 8.210 nan 0.000 0.440 55 K N 3.900 124.338 120.400 0.063 0.000 2.143 55 K HA 0.655 4.975 4.320 0.001 0.000 0.272 55 K C -0.577 176.039 176.600 0.026 0.000 1.001 55 K CA -0.699 55.623 56.287 0.059 0.000 0.915 55 K CB 2.086 34.618 32.500 0.053 0.000 1.047 55 K HN 0.622 nan 8.250 nan 0.000 0.458 56 V N -0.650 119.278 119.914 0.024 0.000 3.156 56 V HA 0.583 4.704 4.120 0.001 0.000 0.311 56 V C -0.828 175.253 176.094 -0.023 0.000 1.208 56 V CA -1.416 60.880 62.300 -0.008 0.000 1.063 56 V CB 1.834 33.666 31.823 0.015 0.000 1.098 56 V HN 0.686 nan 8.190 nan 0.000 0.452 57 R N 0.931 121.396 120.500 -0.058 0.000 2.387 57 R HA 0.492 4.832 4.340 0.001 0.000 0.314 57 R C -0.837 175.480 176.300 0.028 0.000 0.958 57 R CA -0.473 55.565 56.100 -0.105 0.000 0.846 57 R CB 2.013 32.048 30.300 -0.441 0.000 1.147 57 R HN 0.871 nan 8.270 nan 0.000 0.447 58 Q N 3.465 123.279 119.800 0.024 0.000 2.349 58 Q HA 0.159 4.499 4.340 0.001 0.000 0.254 58 Q C -1.319 174.608 176.000 -0.122 0.000 0.980 58 Q CA -0.391 55.429 55.803 0.027 0.000 0.924 58 Q CB 0.570 29.337 28.738 0.049 0.000 1.209 58 Q HN 0.502 nan 8.270 nan 0.000 0.445 59 Y N 3.154 123.511 120.300 0.095 0.000 2.404 59 Y HA 0.218 4.769 4.550 0.001 0.000 0.344 59 Y C 0.075 176.015 175.900 0.067 0.000 0.970 59 Y CA -0.712 57.446 58.100 0.096 0.000 1.180 59 Y CB 0.851 39.352 38.460 0.069 0.000 1.138 59 Y HN 0.567 nan 8.280 nan 0.000 0.510 60 D N 1.619 122.085 120.400 0.109 0.000 2.387 60 D HA 0.089 4.729 4.640 0.001 0.000 0.251 60 D C 0.542 176.899 176.300 0.095 0.000 1.141 60 D CA -0.190 53.862 54.000 0.087 0.000 0.987 60 D CB 0.918 41.748 40.800 0.050 0.000 1.116 60 D HN 0.486 nan 8.370 nan 0.000 0.491 61 Q N -0.844 118.999 119.800 0.072 0.000 2.422 61 Q HA -0.177 4.163 4.340 0.001 0.000 0.245 61 Q C -0.522 175.521 176.000 0.072 0.000 0.922 61 Q CA 0.485 56.327 55.803 0.064 0.000 1.192 61 Q CB -0.709 28.063 28.738 0.056 0.000 1.641 61 Q HN 0.359 nan 8.270 nan 0.000 0.552 62 I N 0.740 121.362 120.570 0.086 0.000 2.634 62 I HA 0.117 4.288 4.170 0.001 0.000 0.284 62 I C 0.754 176.898 176.117 0.044 0.000 1.124 62 I CA -0.432 60.909 61.300 0.069 0.000 1.417 62 I CB 0.133 38.175 38.000 0.070 0.000 1.396 62 I HN 0.214 nan 8.210 nan 0.000 0.571 63 L N 7.588 128.831 121.223 0.033 0.000 2.312 63 L HA 0.629 4.969 4.340 0.001 0.000 0.281 63 L C -0.485 176.396 176.870 0.019 0.000 1.070 63 L CA 0.107 54.963 54.840 0.026 0.000 0.805 63 L CB 1.041 43.114 42.059 0.022 0.000 1.174 63 L HN 0.587 nan 8.230 nan 0.000 0.434 64 I N 2.864 123.446 120.570 0.020 0.000 2.994 64 I HA 0.472 4.643 4.170 0.001 0.000 0.306 64 I C -1.512 174.620 176.117 0.025 0.000 1.195 64 I CA -0.465 60.844 61.300 0.015 0.000 1.001 64 I CB 2.177 40.184 38.000 0.013 0.000 1.244 64 I HN 0.793 nan 8.210 nan 0.000 0.437 65 E N 6.020 126.234 120.200 0.025 0.000 2.402 65 E HA 0.405 4.755 4.350 0.001 0.000 0.244 65 E C -1.657 174.969 176.600 0.043 0.000 0.945 65 E CA -0.611 55.813 56.400 0.041 0.000 0.774 65 E CB 1.079 30.799 29.700 0.033 0.000 1.296 65 E HN 0.473 nan 8.360 nan 0.000 0.414 66 I N 2.794 123.393 120.570 0.048 0.000 2.342 66 I HA 0.114 4.284 4.170 0.001 0.000 0.291 66 I C 0.550 176.693 176.117 0.043 0.000 1.010 66 I CA -0.305 61.009 61.300 0.023 0.000 1.308 66 I CB 1.192 39.184 38.000 -0.013 0.000 1.400 66 I HN 0.620 nan 8.210 nan 0.000 0.488 67 C N 6.878 126.198 119.300 0.034 0.000 3.139 67 C HA -0.131 4.330 4.460 0.001 0.000 0.246 67 C C 1.534 176.652 174.990 0.212 0.000 1.420 67 C CA 0.793 59.848 59.018 0.061 0.000 2.166 67 C CB -2.639 25.098 27.740 -0.006 0.000 1.420 67 C HN 1.382 nan 8.230 nan 0.000 0.484 68 G N 1.940 110.840 108.800 0.166 0.000 2.323 68 G HA2 -0.232 3.728 3.960 0.001 0.000 0.292 68 G HA3 -0.232 3.728 3.960 0.001 0.000 0.292 68 G C -0.428 174.602 174.900 0.216 0.000 1.040 68 G CA 0.812 46.002 45.100 0.150 0.000 0.942 68 G HN 1.093 nan 8.290 nan 0.000 0.506 69 H N -0.751 118.322 119.070 0.004 0.000 2.840 69 H HA 0.433 4.990 4.556 0.001 0.000 0.340 69 H C 0.191 175.522 175.328 0.005 0.000 1.004 69 H CA -0.868 55.183 56.048 0.005 0.000 1.288 69 H CB 1.135 30.901 29.762 0.006 0.000 1.607 69 H HN 0.289 nan 8.280 nan 0.000 0.522 70 K N 1.853 122.309 120.400 0.093 0.000 2.350 70 K HA 0.659 4.979 4.320 0.001 0.000 0.279 70 K C -0.383 176.254 176.600 0.062 0.000 1.027 70 K CA -0.245 56.076 56.287 0.057 0.000 0.969 70 K CB 0.847 33.365 32.500 0.030 0.000 0.954 70 K HN 0.639 nan 8.250 nan 0.000 0.474 71 A N 3.116 125.965 122.820 0.048 0.000 2.520 71 A HA 0.602 4.922 4.320 0.001 0.000 0.298 71 A C -1.484 176.121 177.584 0.035 0.000 1.051 71 A CA -0.751 51.312 52.037 0.043 0.000 0.690 71 A CB 0.921 19.947 19.000 0.043 0.000 1.281 71 A HN 0.538 nan 8.150 nan 0.000 0.402 72 I N 1.298 121.888 120.570 0.033 0.000 2.406 72 I HA 0.727 4.897 4.170 0.001 0.000 0.290 72 I C 0.603 176.741 176.117 0.034 0.000 0.999 72 I CA 0.516 61.836 61.300 0.033 0.000 1.124 72 I CB 2.016 40.034 38.000 0.031 0.000 1.289 72 I HN 1.026 nan 8.210 nan 0.000 0.441 73 G N 3.003 111.827 108.800 0.039 0.000 2.550 73 G HA2 0.460 4.420 3.960 0.001 0.000 0.293 73 G HA3 0.460 4.420 3.960 0.001 0.000 0.293 73 G C -1.309 173.624 174.900 0.055 0.000 1.402 73 G CA -0.605 44.520 45.100 0.041 0.000 0.784 73 G HN 0.335 nan 8.290 nan 0.000 0.482 74 T N 0.409 114.998 114.554 0.057 0.000 2.907 74 T HA 0.501 4.852 4.350 0.001 0.000 0.298 74 T C 0.480 175.228 174.700 0.079 0.000 1.017 74 T CA 0.077 62.223 62.100 0.077 0.000 1.118 74 T CB 1.119 70.026 68.868 0.065 0.000 0.948 74 T HN 1.380 nan 8.240 nan 0.000 0.531 75 V N 1.680 121.662 119.914 0.112 0.000 2.769 75 V HA 0.682 4.802 4.120 0.001 0.000 0.312 75 V C -0.663 175.513 176.094 0.137 0.000 1.061 75 V CA -1.247 61.108 62.300 0.092 0.000 0.931 75 V CB 1.472 33.331 31.823 0.059 0.000 1.010 75 V HN 0.754 nan 8.190 nan 0.000 0.433 76 L N 3.925 125.205 121.223 0.095 0.000 2.275 76 L HA 0.631 4.971 4.340 0.001 0.000 0.288 76 L C -0.427 176.492 176.870 0.082 0.000 1.046 76 L CA -0.664 54.239 54.840 0.104 0.000 0.805 76 L CB 1.735 43.831 42.059 0.063 0.000 1.193 76 L HN 0.539 nan 8.230 nan 0.000 0.426 77 V N 2.391 122.365 119.914 0.100 0.000 2.483 77 V HA 0.921 5.041 4.120 0.001 0.000 0.295 77 V C 0.417 176.502 176.094 -0.014 0.000 1.035 77 V CA -0.232 62.075 62.300 0.011 0.000 0.896 77 V CB 1.497 33.301 31.823 -0.032 0.000 0.986 77 V HN 0.978 nan 8.190 nan 0.000 0.447 78 G N 4.795 113.574 108.800 -0.034 0.000 2.356 78 G HA2 0.451 4.411 3.960 0.001 0.000 0.294 78 G HA3 0.451 4.411 3.960 0.001 0.000 0.294 78 G C -3.269 171.610 174.900 -0.035 0.000 1.423 78 G CA -0.673 44.404 45.100 -0.037 0.000 0.806 78 G HN 0.432 nan 8.290 nan 0.000 0.527 79 P HA 0.220 nan 4.420 nan 0.000 0.244 79 P C -0.080 177.204 177.300 -0.027 0.000 1.769 79 P CA 0.318 63.401 63.100 -0.028 0.000 1.102 79 P CB 0.358 32.043 31.700 -0.025 0.000 1.937 80 T N 3.116 117.653 114.554 -0.027 0.000 2.867 80 T HA 0.374 4.725 4.350 0.001 0.000 0.282 80 T C -0.949 173.735 174.700 -0.026 0.000 1.000 80 T CA -2.126 59.958 62.100 -0.028 0.000 1.042 80 T CB 0.907 69.760 68.868 -0.025 0.000 0.973 80 T HN 0.116 nan 8.240 nan 0.000 0.465 81 P HA 0.082 nan 4.420 nan 0.000 0.221 81 P C 0.234 177.521 177.300 -0.022 0.000 1.150 81 P CA 0.497 63.583 63.100 -0.024 0.000 0.800 81 P CB 0.286 31.971 31.700 -0.024 0.000 0.787 82 V N 0.470 120.371 119.914 -0.023 0.000 2.808 82 V HA 0.347 4.468 4.120 0.001 0.000 0.308 82 V C -1.325 174.757 176.094 -0.020 0.000 1.099 82 V CA -1.099 61.188 62.300 -0.020 0.000 0.920 82 V CB 2.083 33.894 31.823 -0.019 0.000 1.014 82 V HN -0.128 nan 8.190 nan 0.000 0.425 83 N N 5.939 124.628 118.700 -0.018 0.000 2.431 83 N HA 0.401 5.141 4.740 0.001 0.000 0.265 83 N C -0.675 174.826 175.510 -0.015 0.000 1.184 83 N CA 0.357 53.397 53.050 -0.018 0.000 0.943 83 N CB 1.027 39.503 38.487 -0.018 0.000 1.080 83 N HN 0.604 nan 8.380 nan 0.000 0.477 84 I N 3.080 123.642 120.570 -0.013 0.000 2.433 84 I HA 0.280 4.450 4.170 0.001 0.000 0.292 84 I C -0.339 175.773 176.117 -0.008 0.000 1.001 84 I CA -0.739 60.554 61.300 -0.012 0.000 1.119 84 I CB 1.663 39.656 38.000 -0.012 0.000 1.289 84 I HN 0.170 nan 8.210 nan 0.000 0.438 85 I N 5.842 126.407 120.570 -0.009 0.000 2.330 85 I HA 0.373 4.543 4.170 0.001 0.000 0.286 85 I C 0.762 176.875 176.117 -0.007 0.000 1.025 85 I CA -0.074 61.222 61.300 -0.007 0.000 1.197 85 I CB 0.473 38.467 38.000 -0.011 0.000 1.358 85 I HN 0.593 nan 8.210 nan 0.000 0.467 86 G N 5.661 114.460 108.800 -0.002 0.000 2.568 86 G HA2 0.413 4.373 3.960 0.001 0.000 0.293 86 G HA3 0.413 4.373 3.960 0.001 0.000 0.293 86 G C 0.868 175.768 174.900 0.001 0.000 1.347 86 G CA -0.426 44.673 45.100 -0.001 0.000 1.039 86 G HN 0.523 nan 8.290 nan 0.000 0.523 87 R N 0.115 120.616 120.500 0.003 0.000 2.092 87 R HA -0.106 4.235 4.340 0.001 0.000 0.231 87 R C 2.531 178.835 176.300 0.008 0.000 1.119 87 R CA 1.340 57.443 56.100 0.004 0.000 0.970 87 R CB -0.187 30.116 30.300 0.005 0.000 0.864 87 R HN 0.692 nan 8.270 nan 0.000 0.440 88 N N 0.834 119.541 118.700 0.011 0.000 2.247 88 N HA -0.206 4.534 4.740 0.001 0.000 0.189 88 N C 1.086 176.605 175.510 0.015 0.000 1.009 88 N CA 1.550 54.609 53.050 0.015 0.000 0.872 88 N CB -0.044 38.455 38.487 0.021 0.000 0.980 88 N HN 0.174 nan 8.380 nan 0.000 0.436 89 L N -0.040 121.190 121.223 0.012 0.000 2.609 89 L HA 0.334 4.674 4.340 0.001 0.000 0.230 89 L C 2.369 179.241 176.870 0.003 0.000 1.087 89 L CA 0.086 54.933 54.840 0.011 0.000 0.874 89 L CB -0.637 41.428 42.059 0.011 0.000 1.114 89 L HN 0.054 nan 8.230 nan 0.000 0.488 90 L N -0.844 120.377 121.223 -0.003 0.000 2.083 90 L HA -0.198 4.143 4.340 0.001 0.000 0.209 90 L C 2.355 179.220 176.870 -0.008 0.000 1.083 90 L CA 1.272 56.104 54.840 -0.013 0.000 0.752 90 L CB -0.725 41.326 42.059 -0.012 0.000 0.899 90 L HN 0.232 nan 8.230 nan 0.000 0.433 91 T N -0.674 113.880 114.554 0.001 0.000 2.620 91 T HA -0.288 4.062 4.350 0.001 0.000 0.267 91 T C 1.892 176.599 174.700 0.012 0.000 1.044 91 T CA 1.636 63.740 62.100 0.006 0.000 1.161 91 T CB -0.168 68.706 68.868 0.009 0.000 0.862 91 T HN 0.350 nan 8.240 nan 0.000 0.438 92 Q N 0.620 120.430 119.800 0.016 0.000 2.079 92 Q HA -0.000 4.340 4.340 0.001 0.000 0.200 92 Q C 2.498 178.521 176.000 0.038 0.000 0.974 92 Q CA 1.101 56.920 55.803 0.026 0.000 0.840 92 Q CB -0.549 28.206 28.738 0.028 0.000 0.898 92 Q HN 0.780 nan 8.270 nan 0.000 0.430 93 I N -3.266 117.318 120.570 0.023 0.000 3.291 93 I HA 0.230 4.400 4.170 0.001 0.000 0.279 93 I C 0.908 177.032 176.117 0.012 0.000 1.294 93 I CA 0.835 62.148 61.300 0.022 0.000 1.428 93 I CB -0.431 37.523 38.000 -0.078 0.000 1.070 93 I HN 0.179 nan 8.210 nan 0.000 0.478 94 G N 1.212 110.018 108.800 0.010 0.000 2.171 94 G HA2 -0.251 3.710 3.960 0.001 0.000 0.238 94 G HA3 -0.251 3.710 3.960 0.001 0.000 0.238 94 G C 0.173 175.067 174.900 -0.011 0.000 1.039 94 G CA -0.053 45.053 45.100 0.011 0.000 0.759 94 G HN 0.505 nan 8.290 nan 0.000 0.501 95 C N 1.555 120.840 119.300 -0.025 0.000 2.662 95 C HA 0.691 5.151 4.460 0.001 0.000 0.420 95 C C 1.283 176.267 174.990 -0.010 0.000 1.314 95 C CA 1.005 60.006 59.018 -0.027 0.000 1.963 95 C CB -0.290 27.432 27.740 -0.029 0.000 2.686 95 C HN 0.928 nan 8.230 nan 0.000 0.609 96 T N 3.507 118.057 114.554 -0.006 0.000 2.906 96 T HA 0.627 4.977 4.350 0.001 0.000 0.295 96 T C -0.906 173.803 174.700 0.015 0.000 1.075 96 T CA -0.789 61.313 62.100 0.002 0.000 1.005 96 T CB 0.966 69.833 68.868 -0.003 0.000 1.136 96 T HN 0.471 nan 8.240 nan 0.000 0.498 97 L N 2.272 123.515 121.223 0.034 0.000 2.289 97 L HA 0.531 4.872 4.340 0.001 0.000 0.285 97 L C 0.030 176.952 176.870 0.087 0.000 1.049 97 L CA -0.739 54.147 54.840 0.077 0.000 0.804 97 L CB 0.880 43.005 42.059 0.110 0.000 1.195 97 L HN 0.647 nan 8.230 nan 0.000 0.428 98 N N 4.229 123.000 118.700 0.118 0.000 2.352 98 N HA 0.638 5.378 4.740 0.001 0.000 0.291 98 N C -1.206 174.420 175.510 0.193 0.000 1.040 98 N CA -0.274 52.812 53.050 0.060 0.000 0.864 98 N CB 2.687 41.187 38.487 0.022 0.000 1.440 98 N HN 0.403 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574