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 3hdk_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE XGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.875 120.684 119.800 0.016 0.000 2.271 2 Q HA 0.696 4.905 4.340 -0.219 0.000 0.258 2 Q C -1.135 174.877 176.000 0.021 0.000 0.936 2 Q CA -0.681 55.131 55.803 0.015 0.000 0.909 2 Q CB 1.030 29.783 28.738 0.024 0.000 1.253 2 Q HN 0.417 nan 8.270 nan 0.000 0.440 3 I N 3.651 124.229 120.570 0.012 0.000 2.447 3 I HA 0.281 4.320 4.170 -0.219 0.000 0.287 3 I C 0.223 176.345 176.117 0.009 0.000 1.023 3 I CA -0.696 60.613 61.300 0.015 0.000 1.083 3 I CB 2.110 40.110 38.000 -0.001 0.000 1.245 3 I HN 0.724 nan 8.210 nan 0.000 0.434 4 T N 3.353 117.928 114.554 0.034 0.000 2.862 4 T HA 0.555 4.774 4.350 -0.219 0.000 0.276 4 T C 0.371 175.029 174.700 -0.070 0.000 0.974 4 T CA -0.645 61.456 62.100 0.003 0.000 0.966 4 T CB 1.426 70.381 68.868 0.144 0.000 1.072 4 T HN 0.476 nan 8.240 nan 0.000 0.538 5 L N -0.514 120.546 121.223 -0.271 0.000 3.066 5 L HA 0.340 4.549 4.340 -0.219 0.000 0.265 5 L C 1.052 177.735 176.870 -0.311 0.000 1.232 5 L CA -0.558 54.119 54.840 -0.271 0.000 1.031 5 L CB -0.166 41.717 42.059 -0.293 0.000 1.379 5 L HN 0.749 nan 8.230 nan 0.000 0.563 6 W N 1.153 122.445 121.300 -0.014 0.000 2.402 6 W HA -0.049 4.480 4.660 -0.217 0.000 0.286 6 W C 1.021 177.532 176.519 -0.013 0.000 1.221 6 W CA 0.455 57.792 57.345 -0.014 0.000 1.257 6 W CB 0.141 29.595 29.460 -0.010 0.000 1.120 6 W HN -0.010 nan 8.180 nan 0.000 0.551 7 K N -0.095 120.404 120.400 0.166 0.000 2.350 7 K HA 0.411 4.600 4.320 -0.219 0.000 0.241 7 K C -0.146 176.473 176.600 0.032 0.000 0.994 7 K CA -1.139 55.203 56.287 0.092 0.000 0.839 7 K CB 1.499 34.052 32.500 0.089 0.000 1.244 7 K HN -0.331 nan 8.250 nan 0.000 0.443 8 R N 2.063 122.573 120.500 0.017 0.000 2.538 8 R HA 0.010 4.219 4.340 -0.219 0.000 0.282 8 R C -1.937 174.363 176.300 -0.001 0.000 1.009 8 R CA -0.940 55.158 56.100 -0.003 0.000 1.063 8 R CB -0.133 30.166 30.300 -0.003 0.000 0.945 8 R HN 0.314 nan 8.270 nan 0.000 0.414 9 P HA 0.064 nan 4.420 nan 0.000 0.230 9 P C -0.646 176.650 177.300 -0.007 0.000 1.791 9 P CA 0.167 63.261 63.100 -0.010 0.000 1.020 9 P CB 0.064 31.750 31.700 -0.023 0.000 1.977 10 L N 2.328 123.551 121.223 -0.000 0.000 2.305 10 L HA 0.410 4.619 4.340 -0.219 0.000 0.281 10 L C 0.891 177.764 176.870 0.003 0.000 1.085 10 L CA -0.619 54.221 54.840 -0.000 0.000 0.813 10 L CB 1.300 43.360 42.059 0.002 0.000 1.157 10 L HN 0.094 nan 8.230 nan 0.000 0.436 11 V N -0.557 119.358 119.914 0.002 0.000 3.130 11 V HA 0.616 4.604 4.120 -0.219 0.000 0.310 11 V C -0.127 175.971 176.094 0.006 0.000 1.158 11 V CA -0.663 61.641 62.300 0.007 0.000 1.029 11 V CB 1.938 33.766 31.823 0.008 0.000 1.057 11 V HN 0.626 nan 8.190 nan 0.000 0.436 12 T N 4.073 118.633 114.554 0.010 0.000 2.889 12 T HA 0.715 4.934 4.350 -0.219 0.000 0.291 12 T C -0.026 174.679 174.700 0.010 0.000 0.995 12 T CA 0.077 62.181 62.100 0.007 0.000 1.092 12 T CB 0.738 69.611 68.868 0.007 0.000 0.954 12 T HN 0.992 nan 8.240 nan 0.000 0.506 13 I N -0.275 120.298 120.570 0.004 0.000 2.892 13 I HA 0.733 4.772 4.170 -0.219 0.000 0.306 13 I C -0.667 175.449 176.117 -0.002 0.000 1.078 13 I CA -1.460 59.842 61.300 0.005 0.000 1.032 13 I CB 2.048 40.048 38.000 0.001 0.000 1.229 13 I HN 0.345 nan 8.210 nan 0.000 0.435 14 R N 4.829 125.328 120.500 -0.001 0.000 2.387 14 R HA 0.771 4.980 4.340 -0.219 0.000 0.314 14 R C -1.194 175.098 176.300 -0.013 0.000 0.958 14 R CA -0.784 55.312 56.100 -0.008 0.000 0.846 14 R CB 2.431 32.728 30.300 -0.005 0.000 1.147 14 R HN 0.796 nan 8.270 nan 0.000 0.447 15 I N -0.029 120.526 120.570 -0.025 0.000 2.649 15 I HA 0.275 4.314 4.170 -0.219 0.000 0.289 15 I C 0.408 176.494 176.117 -0.052 0.000 1.222 15 I CA 0.125 61.402 61.300 -0.038 0.000 1.046 15 I CB 1.904 39.876 38.000 -0.047 0.000 1.272 15 I HN 0.865 nan 8.210 nan 0.000 0.425 16 G N 4.548 113.315 108.800 -0.056 0.000 2.225 16 G HA2 -0.123 3.706 3.960 -0.219 0.000 0.267 16 G HA3 -0.123 3.706 3.960 -0.219 0.000 0.267 16 G C 1.085 175.961 174.900 -0.040 0.000 1.024 16 G CA 0.671 45.734 45.100 -0.060 0.000 0.784 16 G HN 2.135 nan 8.290 nan 0.000 0.507 17 G N -1.776 107.007 108.800 -0.029 0.000 2.195 17 G HA2 -0.079 3.749 3.960 -0.219 0.000 0.246 17 G HA3 -0.079 3.749 3.960 -0.219 0.000 0.246 17 G C 0.393 175.281 174.900 -0.020 0.000 0.984 17 G CA 1.392 46.480 45.100 -0.020 0.000 0.633 17 G HN 2.012 nan 8.290 nan 0.000 0.525 18 Q N -0.215 119.570 119.800 -0.025 0.000 2.378 18 Q HA 0.835 5.044 4.340 -0.219 0.000 0.276 18 Q C -0.372 175.616 176.000 -0.020 0.000 1.083 18 Q CA -1.248 54.542 55.803 -0.022 0.000 0.856 18 Q CB 1.543 30.265 28.738 -0.026 0.000 1.383 18 Q HN 0.322 nan 8.270 nan 0.000 0.458 19 L N 1.072 122.286 121.223 -0.016 0.000 2.309 19 L HA 0.600 4.809 4.340 -0.219 0.000 0.282 19 L C -0.190 176.672 176.870 -0.015 0.000 1.036 19 L CA -0.746 54.086 54.840 -0.013 0.000 0.806 19 L CB 1.319 43.373 42.059 -0.008 0.000 1.220 19 L HN 0.630 nan 8.230 nan 0.000 0.429 20 K N 1.913 122.305 120.400 -0.014 0.000 2.482 20 K HA 0.432 4.621 4.320 -0.219 0.000 0.257 20 K C -1.242 175.352 176.600 -0.010 0.000 0.969 20 K CA -0.874 55.404 56.287 -0.015 0.000 0.842 20 K CB 3.036 35.523 32.500 -0.021 0.000 1.359 20 K HN 0.493 nan 8.250 nan 0.000 0.441 21 E N 0.730 120.925 120.200 -0.010 0.000 2.204 21 E HA 0.581 4.800 4.350 -0.219 0.000 0.276 21 E C -1.541 175.054 176.600 -0.008 0.000 0.974 21 E CA -0.579 55.818 56.400 -0.006 0.000 0.815 21 E CB 1.491 31.188 29.700 -0.005 0.000 1.119 21 E HN 0.647 nan 8.360 nan 0.000 0.393 22 A N 3.584 126.400 122.820 -0.007 0.000 2.587 22 A HA 0.517 4.706 4.320 -0.219 0.000 0.293 22 A C -1.872 175.706 177.584 -0.009 0.000 1.087 22 A CA -0.780 51.251 52.037 -0.009 0.000 0.692 22 A CB 1.301 20.295 19.000 -0.010 0.000 1.291 22 A HN 0.558 nan 8.150 nan 0.000 0.407 23 L N 1.254 122.469 121.223 -0.012 0.000 2.275 23 L HA 0.557 4.766 4.340 -0.219 0.000 0.288 23 L C -0.674 176.186 176.870 -0.017 0.000 1.046 23 L CA -0.271 54.560 54.840 -0.015 0.000 0.805 23 L CB 0.753 42.801 42.059 -0.017 0.000 1.193 23 L HN 0.577 nan 8.230 nan 0.000 0.426 24 L N 4.889 126.101 121.223 -0.019 0.000 2.369 24 L HA 0.272 4.481 4.340 -0.219 0.000 0.279 24 L C -0.456 176.398 176.870 -0.026 0.000 1.108 24 L CA -0.021 54.806 54.840 -0.022 0.000 0.852 24 L CB 0.310 42.354 42.059 -0.025 0.000 1.169 24 L HN 0.581 nan 8.230 nan 0.000 0.452 25 D N 1.861 122.246 120.400 -0.024 0.000 2.420 25 D HA 0.106 4.615 4.640 -0.219 0.000 0.255 25 D C 1.146 177.431 176.300 -0.024 0.000 1.185 25 D CA -0.412 53.572 54.000 -0.027 0.000 0.904 25 D CB 1.412 42.197 40.800 -0.025 0.000 1.102 25 D HN 0.578 nan 8.370 nan 0.000 0.534 26 T N -0.273 114.265 114.554 -0.027 0.000 3.007 26 T HA 0.016 4.235 4.350 -0.219 0.000 0.270 26 T C 1.631 176.319 174.700 -0.021 0.000 1.107 26 T CA 0.695 62.782 62.100 -0.021 0.000 1.118 26 T CB 0.060 68.916 68.868 -0.020 0.000 0.889 26 T HN 0.301 nan 8.240 nan 0.000 0.506 27 G N 0.476 109.260 108.800 -0.027 0.000 3.141 27 G HA2 0.538 4.366 3.960 -0.219 0.000 0.218 27 G HA3 0.538 4.366 3.960 -0.219 0.000 0.218 27 G C 0.337 175.221 174.900 -0.027 0.000 1.170 27 G CA -0.016 45.067 45.100 -0.028 0.000 0.769 27 G HN 0.807 nan 8.290 nan 0.000 0.546 28 A N 0.187 122.993 122.820 -0.023 0.000 2.304 28 A HA 0.558 4.747 4.320 -0.219 0.000 0.323 28 A C 0.612 178.190 177.584 -0.011 0.000 1.195 28 A CA -0.511 51.514 52.037 -0.020 0.000 0.826 28 A CB 1.047 20.036 19.000 -0.019 0.000 1.184 28 A HN 0.035 nan 8.150 nan 0.000 0.496 29 D N 0.755 121.151 120.400 -0.007 0.000 2.149 29 D HA -0.022 4.487 4.640 -0.219 0.000 0.201 29 D C -0.058 176.246 176.300 0.008 0.000 0.972 29 D CA 1.517 55.519 54.000 0.003 0.000 0.835 29 D CB 0.263 41.069 40.800 0.009 0.000 0.966 29 D HN 0.626 nan 8.370 nan 0.000 0.476 30 D N -0.629 119.776 120.400 0.008 0.000 2.450 30 D HA 0.262 4.771 4.640 -0.219 0.000 0.238 30 D C -0.381 175.926 176.300 0.011 0.000 1.020 30 D CA -0.360 53.650 54.000 0.016 0.000 1.010 30 D CB 1.622 42.437 40.800 0.025 0.000 1.342 30 D HN -0.269 nan 8.370 nan 0.000 0.530 31 T N 0.534 115.099 114.554 0.018 0.000 2.767 31 T HA 0.466 4.685 4.350 -0.219 0.000 0.288 31 T C -0.118 174.591 174.700 0.016 0.000 0.963 31 T CA -0.466 61.641 62.100 0.013 0.000 1.019 31 T CB 0.887 69.763 68.868 0.015 0.000 0.923 31 T HN 0.052 nan 8.240 nan 0.000 0.468 32 V N 5.217 125.134 119.914 0.005 0.000 2.577 32 V HA 0.534 4.523 4.120 -0.219 0.000 0.303 32 V C -0.624 175.467 176.094 -0.006 0.000 1.042 32 V CA -0.930 61.372 62.300 0.004 0.000 0.872 32 V CB 1.700 33.522 31.823 -0.001 0.000 0.998 32 V HN 0.721 nan 8.190 nan 0.000 0.423 33 I N 3.174 123.739 120.570 -0.009 0.000 2.569 33 I HA 0.420 4.459 4.170 -0.219 0.000 0.296 33 I C 0.597 176.698 176.117 -0.027 0.000 1.028 33 I CA -0.636 60.651 61.300 -0.021 0.000 1.082 33 I CB 2.215 40.196 38.000 -0.032 0.000 1.264 33 I HN 0.916 nan 8.210 nan 0.000 0.429 34 E N 4.394 124.577 120.200 -0.029 0.000 2.458 34 E HA 0.008 4.227 4.350 -0.219 0.000 0.264 34 E C -0.323 176.252 176.600 -0.041 0.000 1.097 34 E CA -0.327 56.054 56.400 -0.031 0.000 0.973 34 E CB 0.574 30.257 29.700 -0.028 0.000 0.963 34 E HN 0.490 nan 8.360 nan 0.000 0.451 38 L N 1.900 122.988 121.223 -0.224 0.000 2.431 38 L HA 0.593 4.802 4.340 -0.219 0.000 0.266 38 L C -2.280 174.500 176.870 -0.150 0.000 0.978 38 L CA -1.639 52.981 54.840 -0.367 0.000 0.822 38 L CB 2.644 44.112 42.059 -0.985 0.000 1.310 38 L HN 0.273 nan 8.230 nan 0.000 0.409 39 P HA 0.535 nan 4.420 nan 0.000 0.275 39 P C -0.130 177.285 177.300 0.192 0.000 1.228 39 P CA 0.107 63.257 63.100 0.083 0.000 0.786 39 P CB 1.116 32.841 31.700 0.041 0.000 0.927 43 K N 1.133 121.561 120.400 0.047 0.000 2.318 43 K HA 0.725 4.914 4.320 -0.219 0.000 0.249 43 K C -2.888 173.858 176.600 0.243 0.000 0.942 43 K CA -1.888 54.403 56.287 0.007 0.000 0.808 43 K CB 2.659 35.138 32.500 -0.035 0.000 1.189 43 K HN -0.120 nan 8.250 nan 0.000 0.428 44 P HA 0.106 nan 4.420 nan 0.000 0.271 44 P C -1.176 176.199 177.300 0.125 0.000 1.216 44 P CA -0.253 62.996 63.100 0.250 0.000 0.771 44 P CB 0.874 32.688 31.700 0.190 0.000 0.864 48 G N 0.763 109.354 108.800 -0.349 0.000 2.448 48 G HA2 0.768 4.597 3.960 -0.219 0.000 0.324 48 G HA3 0.768 4.597 3.960 -0.219 0.000 0.324 48 G C -0.441 174.199 174.900 -0.433 0.000 1.203 48 G CA -0.285 44.276 45.100 -0.899 0.000 0.954 48 G HN 1.123 nan 8.290 nan 0.000 0.480 49 G N 0.043 108.618 108.800 -0.377 0.000 3.194 49 G HA2 0.558 4.386 3.960 -0.219 0.000 0.160 49 G HA3 0.558 4.386 3.960 -0.219 0.000 0.160 49 G C 0.155 174.936 174.900 -0.198 0.000 1.267 49 G CA -0.476 44.496 45.100 -0.214 0.000 0.962 49 G HN 0.801 nan 8.290 nan 0.000 0.612 53 F N 0.303 120.254 119.950 0.001 0.000 2.579 53 F HA 0.794 5.327 4.527 0.010 0.000 0.324 53 F C 0.640 176.441 175.800 0.002 0.000 1.058 53 F CA -0.795 57.207 58.000 0.002 0.000 0.944 53 F CB 2.142 41.145 39.000 0.004 0.000 1.245 53 F HN 0.564 nan 8.300 nan 0.000 0.477 54 I N -1.163 119.514 120.570 0.177 0.000 2.846 54 I HA 0.629 4.668 4.170 -0.219 0.000 0.307 54 I C -1.314 174.872 176.117 0.115 0.000 1.053 54 I CA -1.197 60.169 61.300 0.109 0.000 1.050 54 I CB 2.214 40.242 38.000 0.046 0.000 1.239 54 I HN 0.398 nan 8.210 nan 0.000 0.439 55 K N 3.228 123.672 120.400 0.074 0.000 2.205 55 K HA 0.625 4.814 4.320 -0.219 0.000 0.279 55 K C -0.594 176.025 176.600 0.032 0.000 1.027 55 K CA -0.592 55.732 56.287 0.061 0.000 0.932 55 K CB 1.840 34.369 32.500 0.049 0.000 1.032 55 K HN 0.580 nan 8.250 nan 0.000 0.466 56 V N -0.468 119.465 119.914 0.032 0.000 3.141 56 V HA 0.568 4.557 4.120 -0.219 0.000 0.312 56 V C -0.832 175.241 176.094 -0.034 0.000 1.157 56 V CA -1.385 60.910 62.300 -0.009 0.000 1.041 56 V CB 1.916 33.749 31.823 0.017 0.000 1.071 56 V HN 0.661 nan 8.190 nan 0.000 0.441 57 R N 1.548 121.965 120.500 -0.139 0.000 2.229 57 R HA 0.472 4.681 4.340 -0.219 0.000 0.328 57 R C -0.586 175.688 176.300 -0.045 0.000 1.009 57 R CA -0.388 55.570 56.100 -0.237 0.000 0.864 57 R CB 1.593 31.387 30.300 -0.844 0.000 1.085 57 R HN 0.877 nan 8.270 nan 0.000 0.453 58 Q N 3.525 123.353 119.800 0.046 0.000 2.331 58 Q HA 0.187 4.396 4.340 -0.219 0.000 0.257 58 Q C -1.420 174.588 176.000 0.013 0.000 0.957 58 Q CA -0.451 55.394 55.803 0.070 0.000 0.923 58 Q CB 0.694 29.480 28.738 0.080 0.000 1.212 58 Q HN 0.514 nan 8.270 nan 0.000 0.443 59 Y N 2.578 122.949 120.300 0.118 0.000 2.331 59 Y HA 0.288 4.708 4.550 -0.217 0.000 0.338 59 Y C -0.092 175.855 175.900 0.077 0.000 0.992 59 Y CA -0.708 57.464 58.100 0.120 0.000 1.121 59 Y CB 1.362 39.876 38.460 0.090 0.000 1.184 59 Y HN 0.588 nan 8.280 nan 0.000 0.469 60 D N 1.775 122.292 120.400 0.196 0.000 2.277 60 D HA 0.139 4.648 4.640 -0.219 0.000 0.250 60 D C -0.154 176.216 176.300 0.117 0.000 1.032 60 D CA -0.406 53.671 54.000 0.128 0.000 0.947 60 D CB 1.295 42.145 40.800 0.082 0.000 1.159 60 D HN 0.588 nan 8.370 nan 0.000 0.460 61 Q N -0.097 119.752 119.800 0.082 0.000 2.451 61 Q HA -0.173 4.036 4.340 -0.219 0.000 0.305 61 Q C -0.807 175.230 176.000 0.061 0.000 1.345 61 Q CA 0.224 56.065 55.803 0.062 0.000 0.854 61 Q CB -0.573 28.198 28.738 0.054 0.000 1.162 61 Q HN 0.322 nan 8.270 nan 0.000 0.440 62 I N 1.531 122.138 120.570 0.062 0.000 2.325 62 I HA 0.260 4.299 4.170 -0.219 0.000 0.291 62 I C -1.920 174.209 176.117 0.022 0.000 1.019 62 I CA -2.264 59.058 61.300 0.037 0.000 1.302 62 I CB 0.574 38.588 38.000 0.023 0.000 1.401 62 I HN 0.016 nan 8.210 nan 0.000 0.485 63 P HA 0.210 nan 4.420 nan 0.000 0.271 63 P C -0.767 176.535 177.300 0.003 0.000 1.216 63 P CA -0.022 63.084 63.100 0.011 0.000 0.771 63 P CB 0.849 32.554 31.700 0.008 0.000 0.864 64 V N 2.837 122.756 119.914 0.009 0.000 2.733 64 V HA 0.317 4.306 4.120 -0.219 0.000 0.306 64 V C -0.207 175.897 176.094 0.017 0.000 1.084 64 V CA -0.625 61.679 62.300 0.007 0.000 0.905 64 V CB 2.080 33.907 31.823 0.007 0.000 1.010 64 V HN 0.457 nan 8.190 nan 0.000 0.424 65 E N 3.771 123.980 120.200 0.016 0.000 2.151 65 E HA 0.723 4.941 4.350 -0.219 0.000 0.275 65 E C -1.196 175.427 176.600 0.038 0.000 0.936 65 E CA -0.367 56.050 56.400 0.028 0.000 0.777 65 E CB 1.399 31.108 29.700 0.015 0.000 1.108 65 E HN 0.610 nan 8.360 nan 0.000 0.401 69 H N 1.163 120.234 119.070 0.002 0.000 2.467 69 H HA 0.594 5.019 4.556 -0.219 0.000 0.326 69 H C -0.074 175.255 175.328 0.002 0.000 1.094 69 H CA -0.083 55.967 56.048 0.002 0.000 1.253 69 H CB 1.395 31.158 29.762 0.003 0.000 1.439 69 H HN -0.031 nan 8.280 nan 0.000 0.479 70 K N 1.808 122.252 120.400 0.073 0.000 2.249 70 K HA 0.662 4.850 4.320 -0.219 0.000 0.280 70 K C -0.618 176.016 176.600 0.057 0.000 1.033 70 K CA -0.449 55.867 56.287 0.047 0.000 0.946 70 K CB 1.134 33.645 32.500 0.018 0.000 1.005 70 K HN 0.679 nan 8.250 nan 0.000 0.469 71 A N 3.363 126.209 122.820 0.043 0.000 2.498 71 A HA 0.747 4.935 4.320 -0.219 0.000 0.298 71 A C -1.140 176.460 177.584 0.028 0.000 1.075 71 A CA -0.793 51.265 52.037 0.036 0.000 0.714 71 A CB 0.952 19.973 19.000 0.034 0.000 1.299 71 A HN 0.677 nan 8.150 nan 0.000 0.407 72 I N 1.238 121.825 120.570 0.027 0.000 2.500 72 I HA 0.632 4.671 4.170 -0.219 0.000 0.286 72 I C 0.413 176.549 176.117 0.031 0.000 1.063 72 I CA -0.067 61.250 61.300 0.027 0.000 1.062 72 I CB 2.052 40.068 38.000 0.026 0.000 1.223 72 I HN 0.990 nan 8.210 nan 0.000 0.435 73 G N 3.284 112.106 108.800 0.036 0.000 2.494 73 G HA2 0.332 4.160 3.960 -0.219 0.000 0.308 73 G HA3 0.332 4.160 3.960 -0.219 0.000 0.308 73 G C -1.228 173.705 174.900 0.056 0.000 1.263 73 G CA -0.438 44.687 45.100 0.042 0.000 0.840 73 G HN 0.273 nan 8.290 nan 0.000 0.479 74 T N 0.383 114.973 114.554 0.059 0.000 2.884 74 T HA 0.512 4.730 4.350 -0.219 0.000 0.298 74 T C -0.264 174.483 174.700 0.079 0.000 0.998 74 T CA 0.079 62.227 62.100 0.080 0.000 1.124 74 T CB 1.267 70.177 68.868 0.070 0.000 0.931 74 T HN 0.543 nan 8.240 nan 0.000 0.531 75 V N 5.053 125.035 119.914 0.113 0.000 2.531 75 V HA 0.420 4.408 4.120 -0.219 0.000 0.301 75 V C -0.217 175.967 176.094 0.150 0.000 1.034 75 V CA -0.904 61.452 62.300 0.094 0.000 0.865 75 V CB 1.648 33.499 31.823 0.048 0.000 0.995 75 V HN 0.715 nan 8.190 nan 0.000 0.424 76 L N 4.961 126.243 121.223 0.099 0.000 2.307 76 L HA 0.694 4.903 4.340 -0.219 0.000 0.282 76 L C -0.604 176.309 176.870 0.071 0.000 1.051 76 L CA -0.759 54.139 54.840 0.097 0.000 0.804 76 L CB 1.725 43.819 42.059 0.059 0.000 1.197 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 1.876 121.833 119.914 0.071 0.000 2.487 77 V HA 0.942 4.931 4.120 -0.219 0.000 0.298 77 V C 0.330 176.401 176.094 -0.039 0.000 1.028 77 V CA -0.243 62.065 62.300 0.013 0.000 0.860 77 V CB 1.350 33.193 31.823 0.034 0.000 0.991 77 V HN 1.025 nan 8.190 nan 0.000 0.427 78 G N 4.999 113.776 108.800 -0.038 0.000 2.321 78 G HA2 0.409 4.237 3.960 -0.219 0.000 0.296 78 G HA3 0.409 4.237 3.960 -0.219 0.000 0.296 78 G C -3.155 171.728 174.900 -0.029 0.000 1.287 78 G CA -0.531 44.542 45.100 -0.044 0.000 0.846 78 G HN 0.393 nan 8.290 nan 0.000 0.508 79 P HA 0.175 nan 4.420 nan 0.000 0.232 79 P C 0.369 177.660 177.300 -0.015 0.000 1.738 79 P CA 0.341 63.431 63.100 -0.018 0.000 0.948 79 P CB -0.275 31.418 31.700 -0.012 0.000 1.943 80 T N 1.635 116.178 114.554 -0.018 0.000 2.913 80 T HA 0.230 4.449 4.350 -0.219 0.000 0.297 80 T C -1.142 173.546 174.700 -0.019 0.000 1.029 80 T CA -1.504 60.585 62.100 -0.019 0.000 1.104 80 T CB 0.402 69.258 68.868 -0.019 0.000 0.964 80 T HN 0.024 nan 8.240 nan 0.000 0.532 81 P HA 0.109 nan 4.420 nan 0.000 0.220 81 P C -0.487 176.803 177.300 -0.017 0.000 1.148 81 P CA 0.483 63.572 63.100 -0.018 0.000 0.803 81 P CB 0.222 31.911 31.700 -0.019 0.000 0.782 82 V N -0.014 119.889 119.914 -0.018 0.000 2.808 82 V HA 0.216 4.205 4.120 -0.219 0.000 0.308 82 V C -0.557 175.526 176.094 -0.018 0.000 1.099 82 V CA -1.137 61.153 62.300 -0.017 0.000 0.920 82 V CB 2.070 33.882 31.823 -0.018 0.000 1.014 82 V HN -0.127 nan 8.190 nan 0.000 0.425 83 N N 4.918 123.608 118.700 -0.017 0.000 2.483 83 N HA 0.410 5.019 4.740 -0.219 0.000 0.264 83 N C -0.439 175.062 175.510 -0.015 0.000 1.197 83 N CA 0.111 53.151 53.050 -0.016 0.000 0.927 83 N CB 0.930 39.407 38.487 -0.017 0.000 1.065 83 N HN 0.788 nan 8.380 nan 0.000 0.461 84 I N -1.250 119.312 120.570 -0.014 0.000 2.582 84 I HA 0.485 4.524 4.170 -0.219 0.000 0.292 84 I C -0.828 175.283 176.117 -0.010 0.000 1.066 84 I CA -1.020 60.271 61.300 -0.014 0.000 1.053 84 I CB 1.814 39.803 38.000 -0.017 0.000 1.241 84 I HN 0.052 nan 8.210 nan 0.000 0.421 85 I N 5.130 125.694 120.570 -0.010 0.000 2.304 85 I HA 0.477 4.515 4.170 -0.219 0.000 0.291 85 I C 0.915 177.026 176.117 -0.009 0.000 1.018 85 I CA 0.127 61.423 61.300 -0.007 0.000 1.260 85 I CB 0.532 38.528 38.000 -0.008 0.000 1.390 85 I HN 0.891 nan 8.210 nan 0.000 0.475 86 G N 5.735 114.532 108.800 -0.004 0.000 2.642 86 G HA2 0.405 4.234 3.960 -0.219 0.000 0.291 86 G HA3 0.405 4.234 3.960 -0.219 0.000 0.291 86 G C 0.838 175.736 174.900 -0.002 0.000 1.345 86 G CA -0.542 44.555 45.100 -0.005 0.000 1.043 86 G HN 0.557 nan 8.290 nan 0.000 0.528 87 R N 0.115 120.614 120.500 -0.001 0.000 2.152 87 R HA -0.126 4.083 4.340 -0.219 0.000 0.232 87 R C 2.423 178.726 176.300 0.005 0.000 1.117 87 R CA 1.406 57.506 56.100 -0.000 0.000 0.981 87 R CB -0.159 30.141 30.300 0.001 0.000 0.870 87 R HN 0.692 nan 8.270 nan 0.000 0.451 88 N N 1.347 120.052 118.700 0.010 0.000 2.149 88 N HA -0.200 4.409 4.740 -0.219 0.000 0.188 88 N C 1.577 177.096 175.510 0.014 0.000 1.019 88 N CA 1.548 54.606 53.050 0.015 0.000 0.857 88 N CB -0.341 38.159 38.487 0.021 0.000 0.997 88 N HN 0.292 nan 8.380 nan 0.000 0.426 89 L N -0.134 121.097 121.223 0.012 0.000 2.298 89 L HA 0.191 4.400 4.340 -0.219 0.000 0.209 89 L C 2.503 179.375 176.870 0.004 0.000 1.084 89 L CA 0.053 54.900 54.840 0.012 0.000 0.816 89 L CB -0.246 41.820 42.059 0.013 0.000 0.967 89 L HN -0.003 nan 8.230 nan 0.000 0.460 90 L N 0.245 121.466 121.223 -0.004 0.000 2.079 90 L HA -0.207 4.002 4.340 -0.219 0.000 0.210 90 L C 2.828 179.690 176.870 -0.013 0.000 1.081 90 L CA 1.993 56.824 54.840 -0.015 0.000 0.752 90 L CB -1.118 40.931 42.059 -0.017 0.000 0.896 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.432 111.120 114.554 -0.003 0.000 2.833 91 T HA -0.220 3.999 4.350 -0.219 0.000 0.269 91 T C 1.757 176.459 174.700 0.004 0.000 1.054 91 T CA 0.985 63.085 62.100 -0.001 0.000 1.135 91 T CB -0.280 68.591 68.868 0.004 0.000 0.869 91 T HN 0.397 nan 8.240 nan 0.000 0.466 92 Q N 0.917 120.723 119.800 0.009 0.000 2.167 92 Q HA 0.090 4.299 4.340 -0.219 0.000 0.202 92 Q C 2.360 178.375 176.000 0.026 0.000 0.970 92 Q CA 1.331 57.146 55.803 0.019 0.000 0.855 92 Q CB -0.407 28.346 28.738 0.024 0.000 0.911 92 Q HN 0.846 nan 8.270 nan 0.000 0.438 93 I N -3.544 117.032 120.570 0.011 0.000 3.793 93 I HA 0.334 4.372 4.170 -0.219 0.000 0.315 93 I C 0.798 176.892 176.117 -0.039 0.000 1.275 93 I CA 0.219 61.520 61.300 0.003 0.000 1.214 93 I CB -0.267 37.709 38.000 -0.041 0.000 1.018 93 I HN 0.067 nan 8.210 nan 0.000 0.439 97 L N 1.705 122.946 121.223 0.029 0.000 2.309 97 L HA 0.642 4.850 4.340 -0.219 0.000 0.282 97 L C -0.066 176.861 176.870 0.096 0.000 1.036 97 L CA -0.855 54.026 54.840 0.067 0.000 0.806 97 L CB 1.198 43.317 42.059 0.100 0.000 1.220 97 L HN 0.654 nan 8.230 nan 0.000 0.429 98 N N 3.427 122.203 118.700 0.127 0.000 2.260 98 N HA 0.651 5.260 4.740 -0.219 0.000 0.293 98 N C -1.289 174.355 175.510 0.223 0.000 1.058 98 N CA -0.307 52.795 53.050 0.087 0.000 0.824 98 N CB 2.903 41.409 38.487 0.031 0.000 1.551 98 N HN 0.403 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.396 4.527 -0.219 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574