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 1zj7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK VIGTVLVGPT PTNVIGRNLL 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.476 120.291 119.800 0.026 0.000 2.278 2 Q HA 0.676 5.016 4.340 0.000 0.000 0.257 2 Q C -0.960 175.060 176.000 0.034 0.000 0.928 2 Q CA -0.512 55.308 55.803 0.027 0.000 0.932 2 Q CB 0.628 29.385 28.738 0.033 0.000 1.221 2 Q HN 0.309 nan 8.270 nan 0.000 0.434 3 I N 3.771 124.360 120.570 0.031 0.000 2.447 3 I HA 0.254 4.424 4.170 0.000 0.000 0.287 3 I C 0.273 176.417 176.117 0.045 0.000 1.023 3 I CA -0.762 60.560 61.300 0.038 0.000 1.083 3 I CB 2.014 40.026 38.000 0.020 0.000 1.245 3 I HN 0.697 nan 8.210 nan 0.000 0.434 4 T N 3.261 117.865 114.554 0.083 0.000 2.788 4 T HA 0.462 4.812 4.350 0.000 0.000 0.280 4 T C 0.568 175.277 174.700 0.016 0.000 0.984 4 T CA -0.581 61.570 62.100 0.085 0.000 0.972 4 T CB 1.281 70.308 68.868 0.265 0.000 1.039 4 T HN 0.480 nan 8.240 nan 0.000 0.530 5 L N -0.506 120.629 121.223 -0.147 0.000 2.818 5 L HA 0.306 4.646 4.340 0.000 0.000 0.243 5 L C 1.250 177.978 176.870 -0.237 0.000 1.185 5 L CA -0.488 54.239 54.840 -0.189 0.000 0.988 5 L CB -0.265 41.660 42.059 -0.223 0.000 1.292 5 L HN 0.755 nan 8.230 nan 0.000 0.519 6 W N 0.137 121.438 121.300 0.002 0.000 2.374 6 W HA -0.093 4.566 4.660 -0.000 0.000 0.288 6 W C 1.552 178.070 176.519 -0.003 0.000 1.218 6 W CA 0.464 57.809 57.345 -0.001 0.000 1.245 6 W CB 0.184 29.644 29.460 0.000 0.000 1.126 6 W HN 0.154 nan 8.180 nan 0.000 0.545 7 Q N -0.684 119.219 119.800 0.171 0.000 2.496 7 Q HA 0.350 4.690 4.340 0.000 0.000 0.286 7 Q C -0.339 175.686 176.000 0.042 0.000 1.103 7 Q CA -1.179 54.682 55.803 0.098 0.000 0.813 7 Q CB 1.384 30.179 28.738 0.095 0.000 1.444 7 Q HN -0.044 nan 8.270 nan 0.000 0.443 8 R N 1.940 122.455 120.500 0.025 0.000 2.585 8 R HA 0.077 4.418 4.340 0.000 0.000 0.275 8 R C -1.785 174.520 176.300 0.008 0.000 1.018 8 R CA -0.796 55.307 56.100 0.006 0.000 1.072 8 R CB 0.098 30.399 30.300 0.003 0.000 0.953 8 R HN 0.220 nan 8.270 nan 0.000 0.419 9 P HA 0.051 nan 4.420 nan 0.000 0.244 9 P C -0.847 176.450 177.300 -0.005 0.000 1.769 9 P CA 0.239 63.337 63.100 -0.003 0.000 1.102 9 P CB 0.115 31.808 31.700 -0.012 0.000 1.937 10 L N 3.174 124.397 121.223 -0.000 0.000 2.307 10 L HA 0.510 4.850 4.340 0.000 0.000 0.282 10 L C 0.852 177.720 176.870 -0.003 0.000 1.051 10 L CA -0.865 53.973 54.840 -0.003 0.000 0.804 10 L CB 1.706 43.764 42.059 -0.000 0.000 1.197 10 L HN 0.117 nan 8.230 nan 0.000 0.431 11 V N -0.750 119.160 119.914 -0.007 0.000 3.102 11 V HA 0.628 4.749 4.120 0.000 0.000 0.312 11 V C -0.165 175.925 176.094 -0.006 0.000 1.135 11 V CA -0.628 61.668 62.300 -0.006 0.000 1.022 11 V CB 1.946 33.760 31.823 -0.014 0.000 1.056 11 V HN 0.632 nan 8.190 nan 0.000 0.436 12 T N 3.987 118.540 114.554 -0.002 0.000 2.806 12 T HA 0.720 5.070 4.350 0.000 0.000 0.290 12 T C -0.087 174.612 174.700 -0.002 0.000 0.966 12 T CA 0.011 62.110 62.100 -0.002 0.000 1.060 12 T CB 0.604 69.474 68.868 0.003 0.000 0.927 12 T HN 0.957 nan 8.240 nan 0.000 0.485 13 I N -0.253 120.314 120.570 -0.006 0.000 2.785 13 I HA 0.743 4.914 4.170 0.000 0.000 0.302 13 I C -0.805 175.307 176.117 -0.008 0.000 1.069 13 I CA -1.201 60.095 61.300 -0.007 0.000 1.045 13 I CB 2.332 40.324 38.000 -0.013 0.000 1.236 13 I HN 0.357 nan 8.210 nan 0.000 0.429 14 K N 5.793 126.190 120.400 -0.006 0.000 2.413 14 K HA 0.684 5.004 4.320 0.000 0.000 0.257 14 K C -1.875 174.717 176.600 -0.014 0.000 0.946 14 K CA -0.715 55.567 56.287 -0.009 0.000 0.823 14 K CB 2.232 34.730 32.500 -0.003 0.000 1.109 14 K HN 0.852 nan 8.250 nan 0.000 0.427 15 I N 2.619 123.175 120.570 -0.024 0.000 2.610 15 I HA 0.309 4.480 4.170 0.000 0.000 0.289 15 I C 0.163 176.253 176.117 -0.045 0.000 1.163 15 I CA 0.106 61.385 61.300 -0.035 0.000 1.044 15 I CB 1.674 39.647 38.000 -0.046 0.000 1.251 15 I HN 0.887 nan 8.210 nan 0.000 0.424 16 G N 4.691 113.465 108.800 -0.043 0.000 2.249 16 G HA2 -0.110 3.851 3.960 0.000 0.000 0.273 16 G HA3 -0.110 3.851 3.960 0.000 0.000 0.273 16 G C 1.043 175.924 174.900 -0.033 0.000 1.036 16 G CA 0.521 45.593 45.100 -0.046 0.000 0.824 16 G HN 2.115 nan 8.290 nan 0.000 0.504 17 G N -2.071 106.715 108.800 -0.023 0.000 2.179 17 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 17 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 17 G C 0.284 175.174 174.900 -0.018 0.000 0.977 17 G CA 1.242 46.332 45.100 -0.017 0.000 0.641 17 G HN 1.249 nan 8.290 nan 0.000 0.533 18 Q N -0.410 119.376 119.800 -0.024 0.000 2.266 18 Q HA 0.736 5.076 4.340 0.000 0.000 0.261 18 Q C 0.037 176.025 176.000 -0.020 0.000 0.985 18 Q CA -0.774 55.016 55.803 -0.023 0.000 0.873 18 Q CB 1.901 30.620 28.738 -0.031 0.000 1.306 18 Q HN 0.330 nan 8.270 nan 0.000 0.447 19 L N 2.095 123.309 121.223 -0.016 0.000 2.289 19 L HA 0.541 4.881 4.340 0.000 0.000 0.285 19 L C -0.254 176.606 176.870 -0.016 0.000 1.049 19 L CA -0.321 54.511 54.840 -0.013 0.000 0.804 19 L CB 0.809 42.863 42.059 -0.009 0.000 1.195 19 L HN 0.485 nan 8.230 nan 0.000 0.428 20 K N 1.842 122.232 120.400 -0.016 0.000 2.533 20 K HA 0.455 4.776 4.320 0.000 0.000 0.272 20 K C -1.340 175.252 176.600 -0.014 0.000 0.985 20 K CA -0.889 55.387 56.287 -0.017 0.000 0.876 20 K CB 2.763 35.249 32.500 -0.024 0.000 1.452 20 K HN 0.431 nan 8.250 nan 0.000 0.439 21 E N 0.457 120.649 120.200 -0.014 0.000 2.191 21 E HA 0.677 5.028 4.350 0.000 0.000 0.274 21 E C -1.619 174.972 176.600 -0.015 0.000 0.948 21 E CA -0.717 55.676 56.400 -0.011 0.000 0.802 21 E CB 1.653 31.348 29.700 -0.009 0.000 1.137 21 E HN 0.602 nan 8.360 nan 0.000 0.397 22 A N 3.237 126.049 122.820 -0.015 0.000 2.572 22 A HA 0.497 4.818 4.320 0.000 0.000 0.295 22 A C -1.809 175.765 177.584 -0.017 0.000 1.072 22 A CA -0.746 51.280 52.037 -0.018 0.000 0.691 22 A CB 1.261 20.249 19.000 -0.020 0.000 1.291 22 A HN 0.529 nan 8.150 nan 0.000 0.404 23 L N 1.756 122.968 121.223 -0.018 0.000 2.276 23 L HA 0.540 4.880 4.340 0.000 0.000 0.286 23 L C -0.697 176.160 176.870 -0.022 0.000 1.061 23 L CA -0.191 54.638 54.840 -0.018 0.000 0.807 23 L CB 0.552 42.599 42.059 -0.019 0.000 1.177 23 L HN 0.576 nan 8.230 nan 0.000 0.429 24 L N 5.038 126.247 121.223 -0.022 0.000 2.385 24 L HA 0.253 4.593 4.340 0.000 0.000 0.281 24 L C -0.446 176.409 176.870 -0.025 0.000 1.106 24 L CA -0.039 54.785 54.840 -0.026 0.000 0.856 24 L CB 0.278 42.320 42.059 -0.028 0.000 1.186 24 L HN 0.603 nan 8.230 nan 0.000 0.453 25 D N 1.702 122.088 120.400 -0.025 0.000 2.461 25 D HA 0.116 4.756 4.640 0.000 0.000 0.240 25 D C 1.202 177.489 176.300 -0.022 0.000 1.094 25 D CA -0.433 53.553 54.000 -0.024 0.000 0.868 25 D CB 1.396 42.181 40.800 -0.026 0.000 1.062 25 D HN 0.559 nan 8.370 nan 0.000 0.530 26 T N -0.121 114.422 114.554 -0.019 0.000 3.007 26 T HA 0.007 4.357 4.350 0.000 0.000 0.270 26 T C 1.646 176.338 174.700 -0.014 0.000 1.107 26 T CA 0.634 62.725 62.100 -0.014 0.000 1.118 26 T CB 0.030 68.894 68.868 -0.006 0.000 0.889 26 T HN 0.317 nan 8.240 nan 0.000 0.506 27 G N 0.465 109.253 108.800 -0.019 0.000 3.141 27 G HA2 0.536 4.496 3.960 0.000 0.000 0.218 27 G HA3 0.536 4.496 3.960 0.000 0.000 0.218 27 G C 0.324 175.208 174.900 -0.025 0.000 1.170 27 G CA -0.023 45.064 45.100 -0.022 0.000 0.769 27 G HN 0.802 nan 8.290 nan 0.000 0.546 28 A N 0.362 123.168 122.820 -0.023 0.000 2.287 28 A HA 0.541 4.861 4.320 0.000 0.000 0.317 28 A C 0.682 178.256 177.584 -0.016 0.000 1.220 28 A CA -0.540 51.483 52.037 -0.024 0.000 0.835 28 A CB 0.975 19.960 19.000 -0.026 0.000 1.180 28 A HN 0.068 nan 8.150 nan 0.000 0.500 29 D N 1.059 121.450 120.400 -0.014 0.000 2.144 29 D HA -0.060 4.581 4.640 0.000 0.000 0.200 29 D C -0.045 176.253 176.300 -0.002 0.000 0.978 29 D CA 1.409 55.406 54.000 -0.005 0.000 0.833 29 D CB 0.220 41.020 40.800 -0.000 0.000 0.961 29 D HN 0.631 nan 8.370 nan 0.000 0.470 30 D N 0.032 120.430 120.400 -0.003 0.000 2.392 30 D HA 0.257 4.897 4.640 0.000 0.000 0.246 30 D C -0.218 176.080 176.300 -0.003 0.000 1.013 30 D CA -0.263 53.738 54.000 0.002 0.000 0.993 30 D CB 1.486 42.291 40.800 0.009 0.000 1.219 30 D HN -0.253 nan 8.370 nan 0.000 0.538 31 T N 0.486 115.042 114.554 0.002 0.000 2.767 31 T HA 0.402 4.752 4.350 0.000 0.000 0.284 31 T C -0.465 174.234 174.700 -0.001 0.000 0.973 31 T CA -0.515 61.583 62.100 -0.003 0.000 0.996 31 T CB 1.087 69.954 68.868 -0.001 0.000 0.927 31 T HN 0.149 nan 8.240 nan 0.000 0.456 32 V N 6.405 126.313 119.914 -0.011 0.000 2.577 32 V HA 0.648 4.768 4.120 0.000 0.000 0.303 32 V C -1.341 174.740 176.094 -0.022 0.000 1.042 32 V CA -0.845 61.448 62.300 -0.012 0.000 0.872 32 V CB 1.113 32.928 31.823 -0.014 0.000 0.998 32 V HN 0.778 nan 8.190 nan 0.000 0.423 33 L N 5.146 126.352 121.223 -0.028 0.000 2.334 33 L HA 0.642 4.983 4.340 0.000 0.000 0.273 33 L C 0.489 177.334 176.870 -0.042 0.000 1.013 33 L CA -0.792 54.025 54.840 -0.039 0.000 0.816 33 L CB 1.686 43.713 42.059 -0.053 0.000 1.278 33 L HN 0.563 nan 8.230 nan 0.000 0.431 34 E N 1.532 121.709 120.200 -0.039 0.000 2.436 34 E HA -0.028 4.322 4.350 0.000 0.000 0.262 34 E C -0.271 176.300 176.600 -0.048 0.000 1.063 34 E CA -0.088 56.289 56.400 -0.038 0.000 0.944 34 E CB 0.588 30.269 29.700 -0.032 0.000 0.950 34 E HN 0.361 nan 8.360 nan 0.000 0.444 35 E N 1.740 121.912 120.200 -0.046 0.000 2.765 35 E HA -0.108 4.242 4.350 0.000 0.000 0.256 35 E C 0.036 176.599 176.600 -0.062 0.000 0.935 35 E CA 0.980 57.347 56.400 -0.056 0.000 0.954 35 E CB -0.086 29.588 29.700 -0.044 0.000 0.908 35 E HN 0.366 nan 8.360 nan 0.000 0.500 36 M N 0.040 119.590 119.600 -0.084 0.000 2.578 36 M HA 0.344 4.825 4.480 0.000 0.000 0.276 36 M C -0.578 175.655 176.300 -0.112 0.000 1.245 36 M CA -0.832 54.414 55.300 -0.090 0.000 0.871 36 M CB 2.009 34.548 32.600 -0.102 0.000 1.722 36 M HN 0.061 nan 8.290 nan 0.000 0.473 37 S N 1.798 117.444 115.700 -0.090 0.000 2.448 37 S HA 0.636 5.107 4.470 0.000 0.000 0.279 37 S C -1.065 173.456 174.600 -0.131 0.000 1.195 37 S CA -0.502 57.649 58.200 -0.082 0.000 1.051 37 S CB 0.078 63.253 63.200 -0.042 0.000 0.948 37 S HN 0.547 nan 8.310 nan 0.000 0.493 38 L N 6.966 128.069 121.223 -0.201 0.000 2.370 38 L HA 0.801 5.141 4.340 0.000 0.000 0.266 38 L C -2.464 174.319 176.870 -0.144 0.000 1.002 38 L CA -1.725 52.929 54.840 -0.310 0.000 0.818 38 L CB 1.877 43.471 42.059 -0.774 0.000 1.325 38 L HN 0.491 nan 8.230 nan 0.000 0.418 39 P HA 0.912 nan 4.420 nan 0.000 0.289 39 P C -0.877 176.550 177.300 0.212 0.000 1.293 39 P CA -0.456 62.700 63.100 0.093 0.000 0.897 39 P CB 1.906 33.638 31.700 0.053 0.000 1.166 40 G N -0.195 108.766 108.800 0.268 0.000 2.343 40 G HA2 0.021 3.982 3.960 0.000 0.000 0.562 40 G HA3 0.021 3.982 3.960 0.000 0.000 0.562 40 G C -1.314 173.771 174.900 0.308 0.000 1.269 40 G CA -0.972 44.293 45.100 0.275 0.000 1.011 40 G HN 0.713 nan 8.290 nan 0.000 0.498 41 R N -0.396 120.210 120.500 0.177 0.000 2.549 41 R HA 0.759 5.099 4.340 0.000 0.000 0.267 41 R C -0.070 176.241 176.300 0.018 0.000 1.045 41 R CA -0.337 55.788 56.100 0.042 0.000 1.115 41 R CB 0.785 31.059 30.300 -0.044 0.000 1.121 41 R HN 1.102 nan 8.270 nan 0.000 0.543 42 W N 0.583 121.718 121.300 -0.275 0.000 3.059 42 W HA 0.421 5.082 4.660 0.001 0.000 0.329 42 W C -1.999 174.381 176.519 -0.232 0.000 1.246 42 W CA -0.986 56.112 57.345 -0.411 0.000 1.190 42 W CB 0.508 29.458 29.460 -0.850 0.000 1.423 42 W HN 0.344 nan 8.180 nan 0.000 0.571 43 K N 2.253 122.782 120.400 0.215 0.000 2.316 43 K HA 0.536 4.856 4.320 0.000 0.000 0.251 43 K C -2.433 174.416 176.600 0.414 0.000 0.934 43 K CA -1.774 54.594 56.287 0.135 0.000 0.802 43 K CB 2.009 34.533 32.500 0.041 0.000 1.171 43 K HN 0.006 nan 8.250 nan 0.000 0.426 44 P HA 0.160 nan 4.420 nan 0.000 0.274 44 P C -1.022 176.380 177.300 0.170 0.000 1.237 44 P CA -0.376 62.944 63.100 0.367 0.000 0.793 44 P CB 0.948 32.847 31.700 0.332 0.000 0.977 45 K N 0.875 121.346 120.400 0.119 0.000 2.548 45 K HA 0.563 4.883 4.320 0.000 0.000 0.282 45 K C -1.294 175.354 176.600 0.080 0.000 1.006 45 K CA -0.747 55.592 56.287 0.086 0.000 0.892 45 K CB 1.495 34.040 32.500 0.075 0.000 1.499 45 K HN 0.330 nan 8.250 nan 0.000 0.433 46 M N 3.986 123.639 119.600 0.089 0.000 2.259 46 M HA 0.443 4.924 4.480 0.000 0.000 0.304 46 M C -0.347 176.048 176.300 0.158 0.000 1.019 46 M CA -0.723 54.648 55.300 0.120 0.000 0.922 46 M CB 0.787 33.456 32.600 0.114 0.000 1.600 46 M HN 0.599 nan 8.290 nan 0.000 0.433 47 I N -0.647 120.013 120.570 0.150 0.000 2.846 47 I HA 1.087 5.257 4.170 0.000 0.000 0.307 47 I C -0.106 176.018 176.117 0.012 0.000 1.053 47 I CA -0.850 60.510 61.300 0.099 0.000 1.050 47 I CB 2.533 40.546 38.000 0.022 0.000 1.239 47 I HN 0.654 nan 8.210 nan 0.000 0.439 48 G N 1.041 109.704 108.800 -0.228 0.000 2.533 48 G HA2 0.795 4.755 3.960 0.000 0.000 0.304 48 G HA3 0.795 4.755 3.960 0.000 0.000 0.304 48 G C -0.896 173.701 174.900 -0.506 0.000 1.263 48 G CA -0.550 44.048 45.100 -0.836 0.000 0.964 48 G HN 1.121 nan 8.290 nan 0.000 0.479 49 G N -0.738 107.761 108.800 -0.501 0.000 2.846 49 G HA2 0.422 4.382 3.960 0.000 0.000 0.299 49 G HA3 0.422 4.382 3.960 0.000 0.000 0.299 49 G C 0.812 175.574 174.900 -0.231 0.000 1.242 49 G CA -0.480 44.456 45.100 -0.273 0.000 0.800 49 G HN 0.414 nan 8.290 nan 0.000 0.538 50 I N 1.053 121.542 120.570 -0.136 0.000 2.113 50 I HA -0.164 4.006 4.170 0.000 0.000 0.242 50 I C 2.513 178.588 176.117 -0.071 0.000 1.057 50 I CA 2.458 63.705 61.300 -0.089 0.000 1.314 50 I CB -1.102 36.861 38.000 -0.061 0.000 1.022 50 I HN 0.565 nan 8.210 nan 0.000 0.408 51 G N -0.803 107.957 108.800 -0.067 0.000 3.434 51 G HA2 0.479 4.440 3.960 0.000 0.000 0.258 51 G HA3 0.479 4.440 3.960 0.000 0.000 0.258 51 G C 0.678 175.573 174.900 -0.009 0.000 1.128 51 G CA 0.585 45.667 45.100 -0.030 0.000 0.792 51 G HN 0.740 nan 8.290 nan 0.000 0.539 52 G N -0.465 108.297 108.800 -0.063 0.000 2.236 52 G HA2 0.159 4.119 3.960 0.000 0.000 0.231 52 G HA3 0.159 4.119 3.960 0.000 0.000 0.231 52 G C -1.136 173.668 174.900 -0.159 0.000 1.334 52 G CA -1.051 44.081 45.100 0.054 0.000 1.137 52 G HN 0.255 nan 8.290 nan 0.000 0.482 53 F N 0.676 120.627 119.950 0.001 0.000 2.577 53 F HA 0.805 5.332 4.527 -0.000 0.000 0.318 53 F C 0.723 176.524 175.800 0.002 0.000 1.065 53 F CA -0.853 57.148 58.000 0.002 0.000 0.929 53 F CB 2.204 41.206 39.000 0.004 0.000 1.237 53 F HN 0.647 nan 8.300 nan 0.000 0.468 54 I N -0.696 119.964 120.570 0.151 0.000 2.892 54 I HA 0.573 4.743 4.170 0.000 0.000 0.306 54 I C -1.230 174.939 176.117 0.086 0.000 1.078 54 I CA -1.093 60.260 61.300 0.088 0.000 1.032 54 I CB 2.122 40.142 38.000 0.033 0.000 1.229 54 I HN 0.368 nan 8.210 nan 0.000 0.435 55 K N 3.971 124.406 120.400 0.058 0.000 2.211 55 K HA 0.641 4.961 4.320 0.000 0.000 0.275 55 K C -0.997 175.612 176.600 0.015 0.000 1.024 55 K CA -0.358 55.958 56.287 0.048 0.000 0.887 55 K CB 1.719 34.248 32.500 0.047 0.000 1.084 55 K HN 0.741 nan 8.250 nan 0.000 0.463 56 V N 1.292 121.211 119.914 0.009 0.000 3.141 56 V HA 0.686 4.806 4.120 0.000 0.000 0.312 56 V C -1.027 175.023 176.094 -0.074 0.000 1.157 56 V CA -1.237 61.043 62.300 -0.033 0.000 1.041 56 V CB 1.876 33.694 31.823 -0.008 0.000 1.071 56 V HN 0.741 nan 8.190 nan 0.000 0.441 57 R N 1.411 121.811 120.500 -0.166 0.000 2.460 57 R HA 0.579 4.919 4.340 0.000 0.000 0.303 57 R C -0.634 175.608 176.300 -0.096 0.000 0.968 57 R CA -0.419 55.491 56.100 -0.316 0.000 0.889 57 R CB 1.673 31.386 30.300 -0.978 0.000 1.123 57 R HN 0.908 nan 8.270 nan 0.000 0.455 58 Q N 3.111 122.892 119.800 -0.031 0.000 2.325 58 Q HA 0.274 4.614 4.340 0.000 0.000 0.262 58 Q C -1.435 174.535 176.000 -0.050 0.000 0.968 58 Q CA -0.579 55.247 55.803 0.038 0.000 0.877 58 Q CB 0.875 29.654 28.738 0.068 0.000 1.253 58 Q HN 0.569 nan 8.270 nan 0.000 0.448 59 Y N 2.348 122.694 120.300 0.077 0.000 2.335 59 Y HA 0.348 4.898 4.550 0.000 0.000 0.338 59 Y C -0.601 175.336 175.900 0.062 0.000 0.977 59 Y CA -0.777 57.376 58.100 0.089 0.000 1.114 59 Y CB 1.696 40.187 38.460 0.051 0.000 1.182 59 Y HN 0.667 nan 8.280 nan 0.000 0.463 60 D N 1.451 121.962 120.400 0.184 0.000 2.217 60 D HA 0.355 4.996 4.640 0.000 0.000 0.248 60 D C -0.726 175.640 176.300 0.111 0.000 1.008 60 D CA -0.539 53.532 54.000 0.120 0.000 0.914 60 D CB 1.112 41.959 40.800 0.078 0.000 1.182 60 D HN 0.423 nan 8.370 nan 0.000 0.451 61 Q N -0.149 119.699 119.800 0.079 0.000 2.453 61 Q HA -0.144 4.196 4.340 0.000 0.000 0.330 61 Q C -0.963 175.077 176.000 0.066 0.000 1.417 61 Q CA 0.543 56.384 55.803 0.063 0.000 0.902 61 Q CB -0.993 27.778 28.738 0.056 0.000 1.154 61 Q HN 0.338 nan 8.270 nan 0.000 0.395 62 I N 0.683 121.290 120.570 0.062 0.000 2.392 62 I HA 0.346 4.516 4.170 0.000 0.000 0.295 62 I C 0.293 176.424 176.117 0.024 0.000 0.985 62 I CA -1.116 60.209 61.300 0.042 0.000 1.221 62 I CB 1.270 39.286 38.000 0.027 0.000 1.366 62 I HN 0.282 nan 8.210 nan 0.000 0.467 63 L N 7.907 129.138 121.223 0.015 0.000 2.290 63 L HA 0.511 4.851 4.340 0.000 0.000 0.284 63 L C -0.763 176.109 176.870 0.003 0.000 1.078 63 L CA 0.356 55.203 54.840 0.012 0.000 0.815 63 L CB 0.434 42.500 42.059 0.012 0.000 1.162 63 L HN 0.368 nan 8.230 nan 0.000 0.435 64 I N 4.060 124.635 120.570 0.007 0.000 2.647 64 I HA 0.395 4.565 4.170 0.000 0.000 0.295 64 I C -0.547 175.578 176.117 0.013 0.000 1.078 64 I CA -0.338 60.963 61.300 0.002 0.000 1.048 64 I CB 2.140 40.138 38.000 -0.003 0.000 1.239 64 I HN 0.527 nan 8.210 nan 0.000 0.421 65 E N 6.037 126.245 120.200 0.013 0.000 2.092 65 E HA 0.516 4.866 4.350 0.000 0.000 0.271 65 E C -1.012 175.603 176.600 0.025 0.000 0.919 65 E CA -0.387 56.031 56.400 0.029 0.000 0.760 65 E CB 1.614 31.329 29.700 0.026 0.000 1.106 65 E HN 0.416 nan 8.360 nan 0.000 0.408 66 I N 3.418 124.006 120.570 0.030 0.000 2.312 66 I HA 0.139 4.309 4.170 0.000 0.000 0.290 66 I C 0.610 176.741 176.117 0.024 0.000 1.008 66 I CA -0.470 60.831 61.300 0.003 0.000 1.226 66 I CB 0.632 38.611 38.000 -0.035 0.000 1.371 66 I HN 0.800 nan 8.210 nan 0.000 0.468 67 C N 4.309 123.626 119.300 0.027 0.000 0.168 67 C HA -0.253 4.207 4.460 0.000 0.000 0.017 67 C C 2.146 177.203 174.990 0.112 0.000 0.171 67 C CA 0.837 59.889 59.018 0.058 0.000 0.499 67 C CB -1.468 26.301 27.740 0.049 0.000 3.212 67 C HN 1.030 nan 8.230 nan 0.000 1.118 68 G N 1.289 110.221 108.800 0.219 0.000 3.042 68 G HA2 0.259 4.219 3.960 0.000 0.000 0.212 68 G HA3 0.259 4.219 3.960 0.000 0.000 0.212 68 G C 0.164 175.155 174.900 0.151 0.000 1.166 68 G CA 0.354 45.547 45.100 0.155 0.000 0.767 68 G HN 0.876 nan 8.290 nan 0.000 0.546 69 H N 0.729 119.798 119.070 -0.001 0.000 2.458 69 H HA 0.355 4.911 4.556 0.001 0.000 0.330 69 H C -0.438 174.890 175.328 -0.001 0.000 1.111 69 H CA -0.649 55.398 56.048 -0.000 0.000 1.245 69 H CB 1.566 31.328 29.762 -0.000 0.000 1.456 69 H HN 0.000 nan 8.280 nan 0.000 0.488 70 K N 2.294 122.763 120.400 0.115 0.000 2.143 70 K HA 0.429 4.749 4.320 0.000 0.000 0.272 70 K C -0.376 176.263 176.600 0.065 0.000 1.001 70 K CA -0.658 55.669 56.287 0.066 0.000 0.915 70 K CB 1.839 34.360 32.500 0.036 0.000 1.047 70 K HN 0.405 nan 8.250 nan 0.000 0.458 71 V N -0.430 119.511 119.914 0.045 0.000 3.087 71 V HA 0.609 4.729 4.120 0.000 0.000 0.306 71 V C -1.027 175.083 176.094 0.027 0.000 1.187 71 V CA -1.036 61.286 62.300 0.036 0.000 0.999 71 V CB 1.705 33.546 31.823 0.030 0.000 1.049 71 V HN 0.680 nan 8.190 nan 0.000 0.431 72 I N 2.398 122.984 120.570 0.026 0.000 2.466 72 I HA 0.902 5.073 4.170 0.000 0.000 0.289 72 I C 0.503 176.638 176.117 0.029 0.000 1.026 72 I CA -0.079 61.237 61.300 0.027 0.000 1.078 72 I CB 1.769 39.785 38.000 0.028 0.000 1.249 72 I HN 1.179 nan 8.210 nan 0.000 0.429 73 G N 3.291 112.111 108.800 0.033 0.000 2.554 73 G HA2 0.375 4.335 3.960 0.000 0.000 0.306 73 G HA3 0.375 4.335 3.960 0.000 0.000 0.306 73 G C -1.304 173.626 174.900 0.049 0.000 1.320 73 G CA -0.433 44.689 45.100 0.036 0.000 0.800 73 G HN 0.323 nan 8.290 nan 0.000 0.481 74 T N -0.062 114.523 114.554 0.052 0.000 2.897 74 T HA 0.513 4.864 4.350 0.000 0.000 0.294 74 T C -0.475 174.265 174.700 0.066 0.000 1.004 74 T CA -0.057 62.086 62.100 0.071 0.000 1.106 74 T CB 1.454 70.360 68.868 0.063 0.000 0.949 74 T HN 1.067 nan 8.240 nan 0.000 0.520 75 V N 5.260 125.232 119.914 0.096 0.000 2.686 75 V HA 0.573 4.693 4.120 0.000 0.000 0.306 75 V C -1.263 174.898 176.094 0.112 0.000 1.065 75 V CA -0.959 61.383 62.300 0.069 0.000 0.894 75 V CB 1.428 33.268 31.823 0.028 0.000 1.004 75 V HN 0.759 nan 8.190 nan 0.000 0.424 76 L N 6.739 128.002 121.223 0.067 0.000 2.289 76 L HA 0.695 5.036 4.340 0.000 0.000 0.285 76 L C -0.714 176.178 176.870 0.036 0.000 1.049 76 L CA -0.812 54.068 54.840 0.067 0.000 0.804 76 L CB 1.750 43.831 42.059 0.036 0.000 1.195 76 L HN 0.396 nan 8.230 nan 0.000 0.428 77 V N 2.000 121.938 119.914 0.040 0.000 2.487 77 V HA 0.937 5.057 4.120 0.000 0.000 0.298 77 V C 0.344 176.409 176.094 -0.048 0.000 1.028 77 V CA -0.280 62.008 62.300 -0.019 0.000 0.860 77 V CB 1.373 33.171 31.823 -0.043 0.000 0.991 77 V HN 1.016 nan 8.190 nan 0.000 0.427 78 G N 4.445 113.217 108.800 -0.047 0.000 2.427 78 G HA2 0.458 4.418 3.960 0.000 0.000 0.306 78 G HA3 0.458 4.418 3.960 0.000 0.000 0.306 78 G C -2.902 171.977 174.900 -0.034 0.000 1.280 78 G CA -0.416 44.656 45.100 -0.046 0.000 0.837 78 G HN 0.379 nan 8.290 nan 0.000 0.482 79 P HA 0.105 nan 4.420 nan 0.000 0.271 79 P C 0.684 177.974 177.300 -0.017 0.000 1.535 79 P CA 0.432 63.522 63.100 -0.018 0.000 0.820 79 P CB -0.492 31.203 31.700 -0.010 0.000 1.606 80 T N 2.017 116.558 114.554 -0.021 0.000 2.932 80 T HA 0.095 4.445 4.350 0.000 0.000 0.312 80 T C -1.031 173.657 174.700 -0.021 0.000 1.071 80 T CA -1.359 60.727 62.100 -0.023 0.000 1.128 80 T CB 0.501 69.354 68.868 -0.025 0.000 0.984 80 T HN 0.039 nan 8.240 nan 0.000 0.549 81 P HA 0.052 nan 4.420 nan 0.000 0.217 81 P C 0.487 177.776 177.300 -0.019 0.000 1.151 81 P CA 0.899 63.988 63.100 -0.018 0.000 0.828 81 P CB -0.059 31.630 31.700 -0.018 0.000 0.788 82 T N -3.119 111.423 114.554 -0.021 0.000 2.903 82 T HA 0.373 4.723 4.350 0.000 0.000 0.299 82 T C -0.258 174.428 174.700 -0.023 0.000 1.093 82 T CA -1.028 61.059 62.100 -0.021 0.000 1.002 82 T CB 1.028 69.885 68.868 -0.019 0.000 1.127 82 T HN -0.211 nan 8.240 nan 0.000 0.488 83 N N 1.044 119.731 118.700 -0.023 0.000 2.475 83 N HA 0.361 5.101 4.740 0.000 0.000 0.267 83 N C -0.560 174.936 175.510 -0.023 0.000 1.169 83 N CA -0.234 52.801 53.050 -0.025 0.000 0.947 83 N CB 1.514 39.986 38.487 -0.025 0.000 1.061 83 N HN 0.682 nan 8.380 nan 0.000 0.466 84 V N 3.572 123.472 119.914 -0.024 0.000 2.604 84 V HA 0.447 4.568 4.120 0.000 0.000 0.305 84 V C -0.771 175.310 176.094 -0.022 0.000 1.043 84 V CA -0.883 61.403 62.300 -0.023 0.000 0.888 84 V CB 1.500 33.308 31.823 -0.025 0.000 0.995 84 V HN 0.361 nan 8.190 nan 0.000 0.429 85 I N 6.877 127.433 120.570 -0.022 0.000 2.297 85 I HA 0.501 4.671 4.170 0.000 0.000 0.291 85 I C 1.032 177.136 176.117 -0.021 0.000 1.033 85 I CA 0.295 61.582 61.300 -0.022 0.000 1.253 85 I CB 0.528 38.512 38.000 -0.026 0.000 1.396 85 I HN 0.816 nan 8.210 nan 0.000 0.476 86 G N 5.646 114.436 108.800 -0.017 0.000 2.535 86 G HA2 0.357 4.317 3.960 0.000 0.000 0.303 86 G HA3 0.357 4.317 3.960 0.000 0.000 0.303 86 G C 0.900 175.792 174.900 -0.013 0.000 1.237 86 G CA -0.531 44.560 45.100 -0.015 0.000 0.986 86 G HN 0.582 nan 8.290 nan 0.000 0.494 87 R N 0.141 120.634 120.500 -0.011 0.000 2.127 87 R HA -0.148 4.193 4.340 0.000 0.000 0.238 87 R C 2.411 178.708 176.300 -0.006 0.000 1.134 87 R CA 1.478 57.572 56.100 -0.010 0.000 0.975 87 R CB -0.185 30.111 30.300 -0.007 0.000 0.865 87 R HN 0.725 nan 8.270 nan 0.000 0.447 88 N N 1.195 119.894 118.700 -0.001 0.000 2.272 88 N HA -0.200 4.540 4.740 0.000 0.000 0.185 88 N C 1.524 177.036 175.510 0.002 0.000 1.014 88 N CA 1.453 54.505 53.050 0.004 0.000 0.870 88 N CB -0.213 38.281 38.487 0.010 0.000 0.975 88 N HN 0.313 nan 8.380 nan 0.000 0.433 89 L N -0.135 121.086 121.223 -0.004 0.000 2.357 89 L HA 0.201 4.541 4.340 0.000 0.000 0.211 89 L C 2.452 179.310 176.870 -0.020 0.000 1.075 89 L CA 0.034 54.869 54.840 -0.008 0.000 0.830 89 L CB -0.157 41.896 42.059 -0.010 0.000 0.996 89 L HN 0.000 nan 8.230 nan 0.000 0.467 90 L N 0.209 121.417 121.223 -0.025 0.000 2.079 90 L HA -0.196 4.145 4.340 0.000 0.000 0.210 90 L C 2.813 179.664 176.870 -0.031 0.000 1.081 90 L CA 1.959 56.777 54.840 -0.037 0.000 0.752 90 L CB -1.054 40.986 42.059 -0.031 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.475 111.069 114.554 -0.017 0.000 2.821 91 T HA -0.185 4.165 4.350 0.000 0.000 0.267 91 T C 1.805 176.503 174.700 -0.004 0.000 1.046 91 T CA 0.716 62.810 62.100 -0.010 0.000 1.139 91 T CB -0.251 68.615 68.868 -0.003 0.000 0.871 91 T HN 0.278 nan 8.240 nan 0.000 0.454 92 Q N 1.510 121.309 119.800 -0.002 0.000 2.226 92 Q HA 0.036 4.376 4.340 0.000 0.000 0.204 92 Q C 2.400 178.413 176.000 0.022 0.000 0.975 92 Q CA 1.247 57.058 55.803 0.012 0.000 0.866 92 Q CB -0.556 28.191 28.738 0.015 0.000 0.915 92 Q HN 0.896 nan 8.270 nan 0.000 0.440 93 I N -4.028 116.529 120.570 -0.022 0.000 3.875 93 I HA 0.392 4.562 4.170 0.000 0.000 0.329 93 I C 0.773 176.862 176.117 -0.047 0.000 1.295 93 I CA 0.502 61.762 61.300 -0.067 0.000 1.129 93 I CB -0.039 37.795 38.000 -0.278 0.000 1.008 93 I HN 0.128 nan 8.210 nan 0.000 0.413 94 G N 1.506 110.300 108.800 -0.010 0.000 2.160 94 G HA2 -0.323 3.637 3.960 0.000 0.000 0.251 94 G HA3 -0.323 3.637 3.960 0.000 0.000 0.251 94 G C 0.331 175.218 174.900 -0.021 0.000 1.008 94 G CA 0.138 45.238 45.100 0.000 0.000 0.724 94 G HN 0.606 nan 8.290 nan 0.000 0.514 95 C N 2.205 121.479 119.300 -0.044 0.000 2.648 95 C HA 0.663 5.124 4.460 0.000 0.000 0.415 95 C C 1.283 176.254 174.990 -0.032 0.000 1.366 95 C CA 0.869 59.860 59.018 -0.045 0.000 1.756 95 C CB -0.845 26.861 27.740 -0.057 0.000 2.549 95 C HN 1.056 nan 8.230 nan 0.000 0.597 96 T N 4.957 119.493 114.554 -0.031 0.000 2.906 96 T HA 0.623 4.973 4.350 0.000 0.000 0.295 96 T C -0.749 173.930 174.700 -0.035 0.000 1.075 96 T CA -0.836 61.243 62.100 -0.035 0.000 1.005 96 T CB 1.039 69.881 68.868 -0.044 0.000 1.136 96 T HN 0.607 nan 8.240 nan 0.000 0.498 97 L N 1.877 123.075 121.223 -0.042 0.000 2.343 97 L HA 0.605 4.945 4.340 0.000 0.000 0.275 97 L C 0.109 176.913 176.870 -0.109 0.000 1.056 97 L CA -0.863 53.962 54.840 -0.026 0.000 0.804 97 L CB 1.104 43.179 42.059 0.028 0.000 1.203 97 L HN 0.744 nan 8.230 nan 0.000 0.440 98 N N 3.081 121.731 118.700 -0.084 0.000 2.324 98 N HA 0.637 5.378 4.740 0.000 0.000 0.285 98 N C -1.396 174.077 175.510 -0.062 0.000 1.076 98 N CA -0.422 52.511 53.050 -0.194 0.000 0.864 98 N CB 2.779 41.207 38.487 -0.098 0.000 1.632 98 N HN 0.452 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574