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 3hbo_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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 Q N 0.922 120.732 119.800 0.017 0.000 2.322 2 Q HA 0.700 4.916 4.340 -0.206 0.000 0.265 2 Q C -1.263 174.751 176.000 0.022 0.000 0.985 2 Q CA -0.693 55.120 55.803 0.016 0.000 0.849 2 Q CB 1.157 29.910 28.738 0.025 0.000 1.274 2 Q HN 0.424 nan 8.270 nan 0.000 0.449 3 I N 3.711 124.290 120.570 0.014 0.000 2.418 3 I HA 0.298 4.345 4.170 -0.206 0.000 0.287 3 I C 0.317 176.442 176.117 0.013 0.000 1.008 3 I CA -0.668 60.643 61.300 0.017 0.000 1.104 3 I CB 2.079 40.081 38.000 0.002 0.000 1.264 3 I HN 0.738 nan 8.210 nan 0.000 0.438 4 T N 3.306 117.884 114.554 0.040 0.000 2.849 4 T HA 0.538 4.764 4.350 -0.206 0.000 0.276 4 T C 0.382 175.049 174.700 -0.055 0.000 0.971 4 T CA -0.615 61.494 62.100 0.015 0.000 0.949 4 T CB 1.299 70.261 68.868 0.157 0.000 1.093 4 T HN 0.479 nan 8.240 nan 0.000 0.545 5 L N -0.542 120.531 121.223 -0.250 0.000 3.066 5 L HA 0.339 4.556 4.340 -0.206 0.000 0.265 5 L C 0.947 177.634 176.870 -0.304 0.000 1.232 5 L CA -0.522 54.158 54.840 -0.267 0.000 1.031 5 L CB -0.091 41.788 42.059 -0.299 0.000 1.379 5 L HN 0.746 nan 8.230 nan 0.000 0.563 6 W N 1.077 122.368 121.300 -0.015 0.000 2.436 6 W HA -0.010 4.527 4.660 -0.204 0.000 0.284 6 W C 0.969 177.480 176.519 -0.014 0.000 1.225 6 W CA 0.298 57.634 57.345 -0.015 0.000 1.271 6 W CB 0.169 29.622 29.460 -0.011 0.000 1.114 6 W HN -0.037 nan 8.180 nan 0.000 0.559 7 K N 0.389 120.889 120.400 0.166 0.000 2.295 7 K HA 0.440 4.636 4.320 -0.206 0.000 0.239 7 K C -0.077 176.542 176.600 0.032 0.000 0.991 7 K CA -1.167 55.174 56.287 0.090 0.000 0.845 7 K CB 1.456 34.008 32.500 0.086 0.000 1.197 7 K HN -0.312 nan 8.250 nan 0.000 0.441 8 R N 2.057 122.567 120.500 0.017 0.000 2.585 8 R HA 0.007 4.223 4.340 -0.206 0.000 0.275 8 R C -1.901 174.399 176.300 -0.001 0.000 1.018 8 R CA -0.942 55.157 56.100 -0.003 0.000 1.072 8 R CB -0.161 30.137 30.300 -0.003 0.000 0.953 8 R HN 0.350 nan 8.270 nan 0.000 0.419 9 P HA 0.058 nan 4.420 nan 0.000 0.230 9 P C -0.626 176.670 177.300 -0.007 0.000 1.791 9 P CA 0.202 63.296 63.100 -0.010 0.000 1.020 9 P CB 0.038 31.724 31.700 -0.023 0.000 1.977 10 L N 2.295 123.518 121.223 -0.000 0.000 2.305 10 L HA 0.404 4.621 4.340 -0.206 0.000 0.281 10 L C 0.893 177.765 176.870 0.004 0.000 1.085 10 L CA -0.609 54.231 54.840 0.000 0.000 0.813 10 L CB 1.322 43.382 42.059 0.002 0.000 1.157 10 L HN 0.093 nan 8.230 nan 0.000 0.436 11 V N -0.527 119.388 119.914 0.002 0.000 3.130 11 V HA 0.608 4.605 4.120 -0.206 0.000 0.310 11 V C -0.165 175.933 176.094 0.006 0.000 1.158 11 V CA -0.666 61.639 62.300 0.007 0.000 1.029 11 V CB 1.969 33.797 31.823 0.009 0.000 1.057 11 V HN 0.617 nan 8.190 nan 0.000 0.436 12 T N 4.147 118.707 114.554 0.010 0.000 2.806 12 T HA 0.693 4.920 4.350 -0.206 0.000 0.290 12 T C -0.024 174.682 174.700 0.010 0.000 0.966 12 T CA 0.045 62.150 62.100 0.007 0.000 1.060 12 T CB 0.625 69.497 68.868 0.008 0.000 0.927 12 T HN 0.972 nan 8.240 nan 0.000 0.485 13 I N 0.076 120.648 120.570 0.004 0.000 2.740 13 I HA 0.715 4.761 4.170 -0.206 0.000 0.303 13 I C -0.499 175.617 176.117 -0.002 0.000 1.044 13 I CA -1.347 59.955 61.300 0.005 0.000 1.064 13 I CB 1.939 39.939 38.000 0.001 0.000 1.249 13 I HN 0.289 nan 8.210 nan 0.000 0.433 14 R N 4.957 125.456 120.500 -0.001 0.000 2.393 14 R HA 0.741 4.957 4.340 -0.206 0.000 0.310 14 R C -1.217 175.074 176.300 -0.014 0.000 0.968 14 R CA -0.799 55.297 56.100 -0.007 0.000 0.867 14 R CB 2.281 32.578 30.300 -0.004 0.000 1.124 14 R HN 0.793 nan 8.270 nan 0.000 0.450 15 I N 0.003 120.559 120.570 -0.024 0.000 2.627 15 I HA 0.229 4.275 4.170 -0.206 0.000 0.288 15 I C 0.411 176.497 176.117 -0.051 0.000 1.202 15 I CA 0.167 61.444 61.300 -0.038 0.000 1.050 15 I CB 1.826 39.798 38.000 -0.046 0.000 1.264 15 I HN 0.849 nan 8.210 nan 0.000 0.429 16 G N 4.582 113.350 108.800 -0.053 0.000 2.258 16 G HA2 -0.118 3.719 3.960 -0.206 0.000 0.274 16 G HA3 -0.118 3.719 3.960 -0.206 0.000 0.274 16 G C 1.074 175.952 174.900 -0.037 0.000 1.021 16 G CA 0.624 45.691 45.100 -0.055 0.000 0.798 16 G HN 2.150 nan 8.290 nan 0.000 0.507 17 G N -1.828 106.956 108.800 -0.027 0.000 2.176 17 G HA2 -0.014 3.822 3.960 -0.206 0.000 0.253 17 G HA3 -0.014 3.822 3.960 -0.206 0.000 0.253 17 G C 0.255 175.144 174.900 -0.018 0.000 0.979 17 G CA 1.334 46.423 45.100 -0.019 0.000 0.641 17 G HN 2.083 nan 8.290 nan 0.000 0.530 18 Q N -0.254 119.532 119.800 -0.023 0.000 2.399 18 Q HA 0.818 5.034 4.340 -0.206 0.000 0.276 18 Q C -0.376 175.613 176.000 -0.019 0.000 1.098 18 Q CA -1.280 54.511 55.803 -0.021 0.000 0.827 18 Q CB 1.603 30.325 28.738 -0.026 0.000 1.386 18 Q HN 0.283 nan 8.270 nan 0.000 0.443 19 L N 1.658 122.872 121.223 -0.015 0.000 2.312 19 L HA 0.590 4.806 4.340 -0.206 0.000 0.281 19 L C -0.105 176.756 176.870 -0.014 0.000 1.070 19 L CA -0.622 54.210 54.840 -0.012 0.000 0.805 19 L CB 1.093 43.147 42.059 -0.008 0.000 1.174 19 L HN 0.661 nan 8.230 nan 0.000 0.434 20 K N 1.973 122.365 120.400 -0.013 0.000 2.512 20 K HA 0.397 4.593 4.320 -0.206 0.000 0.263 20 K C -1.257 175.337 176.600 -0.010 0.000 0.966 20 K CA -0.868 55.410 56.287 -0.014 0.000 0.851 20 K CB 3.019 35.506 32.500 -0.021 0.000 1.395 20 K HN 0.497 nan 8.250 nan 0.000 0.440 21 E N 0.771 120.965 120.200 -0.009 0.000 2.231 21 E HA 0.582 4.808 4.350 -0.206 0.000 0.277 21 E C -1.532 175.063 176.600 -0.009 0.000 0.999 21 E CA -0.543 55.853 56.400 -0.006 0.000 0.827 21 E CB 1.477 31.174 29.700 -0.005 0.000 1.101 21 E HN 0.638 nan 8.360 nan 0.000 0.393 22 A N 3.573 126.389 122.820 -0.007 0.000 2.587 22 A HA 0.492 4.688 4.320 -0.206 0.000 0.293 22 A C -1.870 175.709 177.584 -0.009 0.000 1.087 22 A CA -0.776 51.255 52.037 -0.009 0.000 0.692 22 A CB 1.305 20.299 19.000 -0.010 0.000 1.291 22 A HN 0.543 nan 8.150 nan 0.000 0.407 23 L N 1.443 122.658 121.223 -0.012 0.000 2.264 23 L HA 0.533 4.749 4.340 -0.206 0.000 0.289 23 L C -0.591 176.269 176.870 -0.017 0.000 1.044 23 L CA -0.273 54.558 54.840 -0.015 0.000 0.807 23 L CB 0.597 42.645 42.059 -0.017 0.000 1.192 23 L HN 0.579 nan 8.230 nan 0.000 0.425 24 L N 5.060 126.272 121.223 -0.018 0.000 2.530 24 L HA 0.202 4.418 4.340 -0.206 0.000 0.273 24 L C -0.323 176.531 176.870 -0.025 0.000 1.141 24 L CA 0.161 54.988 54.840 -0.021 0.000 0.905 24 L CB 0.046 42.090 42.059 -0.024 0.000 1.202 24 L HN 0.595 nan 8.230 nan 0.000 0.473 25 D N 1.952 122.337 120.400 -0.023 0.000 2.420 25 D HA 0.110 4.626 4.640 -0.206 0.000 0.255 25 D C 1.135 177.420 176.300 -0.024 0.000 1.185 25 D CA -0.413 53.571 54.000 -0.026 0.000 0.904 25 D CB 1.374 42.159 40.800 -0.025 0.000 1.102 25 D HN 0.569 nan 8.370 nan 0.000 0.534 26 T N -0.328 114.210 114.554 -0.027 0.000 3.035 26 T HA 0.035 4.261 4.350 -0.206 0.000 0.268 26 T C 1.642 176.330 174.700 -0.021 0.000 1.109 26 T CA 0.605 62.693 62.100 -0.021 0.000 1.119 26 T CB 0.091 68.947 68.868 -0.020 0.000 0.900 26 T HN 0.297 nan 8.240 nan 0.000 0.503 27 G N 0.508 109.292 108.800 -0.027 0.000 3.088 27 G HA2 0.531 4.368 3.960 -0.206 0.000 0.212 27 G HA3 0.531 4.368 3.960 -0.206 0.000 0.212 27 G C 0.322 175.206 174.900 -0.027 0.000 1.173 27 G CA -0.015 45.068 45.100 -0.029 0.000 0.779 27 G HN 0.804 nan 8.290 nan 0.000 0.540 28 A N 0.180 122.987 122.820 -0.023 0.000 2.303 28 A HA 0.563 4.759 4.320 -0.206 0.000 0.320 28 A C 0.546 178.124 177.584 -0.011 0.000 1.192 28 A CA -0.521 51.504 52.037 -0.020 0.000 0.821 28 A CB 1.110 20.099 19.000 -0.019 0.000 1.188 28 A HN 0.023 nan 8.150 nan 0.000 0.492 29 D N 0.814 121.210 120.400 -0.007 0.000 2.144 29 D HA -0.029 4.487 4.640 -0.206 0.000 0.200 29 D C 0.004 176.308 176.300 0.007 0.000 0.978 29 D CA 1.549 55.550 54.000 0.002 0.000 0.833 29 D CB 0.282 41.087 40.800 0.008 0.000 0.961 29 D HN 0.621 nan 8.370 nan 0.000 0.470 30 D N -0.711 119.693 120.400 0.007 0.000 2.450 30 D HA 0.279 4.796 4.640 -0.206 0.000 0.238 30 D C -0.392 175.914 176.300 0.010 0.000 1.020 30 D CA -0.342 53.667 54.000 0.015 0.000 1.010 30 D CB 1.570 42.383 40.800 0.023 0.000 1.342 30 D HN -0.271 nan 8.370 nan 0.000 0.530 31 T N 0.516 115.080 114.554 0.017 0.000 2.767 31 T HA 0.468 4.695 4.350 -0.206 0.000 0.284 31 T C -0.238 174.471 174.700 0.015 0.000 0.973 31 T CA -0.492 61.615 62.100 0.012 0.000 0.996 31 T CB 0.892 69.768 68.868 0.014 0.000 0.927 31 T HN 0.037 nan 8.240 nan 0.000 0.456 32 V N 5.477 125.393 119.914 0.004 0.000 2.483 32 V HA 0.511 4.507 4.120 -0.206 0.000 0.297 32 V C -0.614 175.476 176.094 -0.008 0.000 1.027 32 V CA -0.932 61.369 62.300 0.003 0.000 0.855 32 V CB 1.518 33.339 31.823 -0.002 0.000 0.995 32 V HN 0.720 nan 8.190 nan 0.000 0.424 33 I N 3.420 123.983 120.570 -0.011 0.000 2.530 33 I HA 0.417 4.463 4.170 -0.206 0.000 0.297 33 I C 0.679 176.778 176.117 -0.029 0.000 1.011 33 I CA -0.702 60.584 61.300 -0.024 0.000 1.107 33 I CB 2.075 40.054 38.000 -0.036 0.000 1.285 33 I HN 0.892 nan 8.210 nan 0.000 0.436 34 E N 4.460 124.642 120.200 -0.030 0.000 2.485 34 E HA -0.012 4.214 4.350 -0.206 0.000 0.266 34 E C -0.286 176.289 176.600 -0.042 0.000 1.090 34 E CA -0.264 56.117 56.400 -0.032 0.000 0.987 34 E CB 0.639 30.322 29.700 -0.028 0.000 0.974 34 E HN 0.500 nan 8.360 nan 0.000 0.455 38 L N 2.233 123.357 121.223 -0.164 0.000 2.439 38 L HA 0.465 4.681 4.340 -0.206 0.000 0.270 38 L C -2.440 174.338 176.870 -0.154 0.000 0.972 38 L CA -1.572 53.085 54.840 -0.306 0.000 0.836 38 L CB 2.371 43.949 42.059 -0.802 0.000 1.255 38 L HN 0.269 nan 8.230 nan 0.000 0.404 39 P HA 0.337 nan 4.420 nan 0.000 0.263 39 P C -0.141 177.218 177.300 0.098 0.000 1.195 39 P CA 0.250 63.370 63.100 0.035 0.000 0.762 39 P CB 0.740 32.450 31.700 0.015 0.000 0.799 43 K N 0.888 121.339 120.400 0.085 0.000 2.502 43 K HA 0.654 4.850 4.320 -0.206 0.000 0.257 43 K C -3.071 173.704 176.600 0.290 0.000 0.938 43 K CA -1.715 54.579 56.287 0.011 0.000 0.819 43 K CB 2.943 35.414 32.500 -0.048 0.000 1.333 43 K HN -0.069 nan 8.250 nan 0.000 0.434 44 P HA 0.156 nan 4.420 nan 0.000 0.271 44 P C -1.265 176.117 177.300 0.136 0.000 1.216 44 P CA -0.267 62.997 63.100 0.272 0.000 0.776 44 P CB 0.922 32.751 31.700 0.214 0.000 0.881 48 G N 0.499 109.154 108.800 -0.241 0.000 2.537 48 G HA2 0.874 4.710 3.960 -0.206 0.000 0.308 48 G HA3 0.874 4.710 3.960 -0.206 0.000 0.308 48 G C -0.764 173.903 174.900 -0.389 0.000 1.237 48 G CA -0.450 44.203 45.100 -0.746 0.000 0.968 48 G HN 1.204 nan 8.290 nan 0.000 0.481 49 G N -1.007 107.572 108.800 -0.369 0.000 3.021 49 G HA2 0.541 4.377 3.960 -0.206 0.000 0.290 49 G HA3 0.541 4.377 3.960 -0.206 0.000 0.290 49 G C -0.298 174.486 174.900 -0.193 0.000 1.291 49 G CA -0.799 44.176 45.100 -0.209 0.000 0.834 49 G HN 0.762 nan 8.290 nan 0.000 0.564 53 F N 0.703 120.653 119.950 0.000 0.000 2.522 53 F HA 0.776 5.309 4.527 0.010 0.000 0.324 53 F C 0.623 176.423 175.800 0.000 0.000 1.077 53 F CA -0.751 57.250 58.000 0.001 0.000 0.944 53 F CB 2.140 41.142 39.000 0.003 0.000 1.175 53 F HN 0.558 nan 8.300 nan 0.000 0.468 54 I N -1.018 119.656 120.570 0.173 0.000 2.892 54 I HA 0.632 4.678 4.170 -0.206 0.000 0.306 54 I C -1.309 174.872 176.117 0.106 0.000 1.078 54 I CA -1.229 60.134 61.300 0.104 0.000 1.032 54 I CB 2.234 40.260 38.000 0.044 0.000 1.229 54 I HN 0.407 nan 8.210 nan 0.000 0.435 55 K N 3.238 123.678 120.400 0.067 0.000 2.205 55 K HA 0.620 4.816 4.320 -0.206 0.000 0.279 55 K C -0.544 176.067 176.600 0.020 0.000 1.027 55 K CA -0.594 55.724 56.287 0.051 0.000 0.932 55 K CB 1.832 34.355 32.500 0.039 0.000 1.032 55 K HN 0.578 nan 8.250 nan 0.000 0.466 56 V N -0.493 119.432 119.914 0.019 0.000 3.141 56 V HA 0.567 4.563 4.120 -0.206 0.000 0.312 56 V C -0.794 175.267 176.094 -0.054 0.000 1.157 56 V CA -1.401 60.886 62.300 -0.022 0.000 1.041 56 V CB 1.877 33.707 31.823 0.011 0.000 1.071 56 V HN 0.658 nan 8.190 nan 0.000 0.441 57 R N 1.372 121.781 120.500 -0.152 0.000 2.229 57 R HA 0.464 4.680 4.340 -0.206 0.000 0.328 57 R C -0.587 175.700 176.300 -0.021 0.000 1.009 57 R CA -0.383 55.576 56.100 -0.236 0.000 0.864 57 R CB 1.566 31.390 30.300 -0.794 0.000 1.085 57 R HN 0.872 nan 8.270 nan 0.000 0.453 58 Q N 3.531 123.370 119.800 0.065 0.000 2.349 58 Q HA 0.173 4.390 4.340 -0.206 0.000 0.254 58 Q C -1.415 174.612 176.000 0.045 0.000 0.980 58 Q CA -0.404 55.453 55.803 0.089 0.000 0.924 58 Q CB 0.615 29.406 28.738 0.089 0.000 1.209 58 Q HN 0.499 nan 8.270 nan 0.000 0.445 59 Y N 2.574 122.949 120.300 0.125 0.000 2.331 59 Y HA 0.294 4.721 4.550 -0.205 0.000 0.338 59 Y C -0.116 175.832 175.900 0.079 0.000 0.992 59 Y CA -0.775 57.399 58.100 0.123 0.000 1.121 59 Y CB 1.315 39.834 38.460 0.099 0.000 1.184 59 Y HN 0.585 nan 8.280 nan 0.000 0.469 60 D N 1.731 122.250 120.400 0.198 0.000 2.277 60 D HA 0.158 4.675 4.640 -0.206 0.000 0.250 60 D C -0.197 176.172 176.300 0.116 0.000 1.032 60 D CA -0.401 53.675 54.000 0.127 0.000 0.947 60 D CB 1.212 42.062 40.800 0.082 0.000 1.159 60 D HN 0.571 nan 8.370 nan 0.000 0.460 61 Q N -0.123 119.726 119.800 0.081 0.000 2.451 61 Q HA -0.169 4.047 4.340 -0.206 0.000 0.305 61 Q C -0.797 175.240 176.000 0.062 0.000 1.345 61 Q CA 0.275 56.116 55.803 0.062 0.000 0.854 61 Q CB -0.577 28.193 28.738 0.054 0.000 1.162 61 Q HN 0.326 nan 8.270 nan 0.000 0.440 62 I N 1.293 121.899 120.570 0.061 0.000 2.331 62 I HA 0.297 4.343 4.170 -0.206 0.000 0.292 62 I C -1.963 174.167 176.117 0.021 0.000 0.998 62 I CA -2.365 58.956 61.300 0.037 0.000 1.267 62 I CB 0.707 38.718 38.000 0.019 0.000 1.386 62 I HN -0.018 nan 8.210 nan 0.000 0.476 63 P HA 0.235 nan 4.420 nan 0.000 0.276 63 P C -0.759 176.542 177.300 0.003 0.000 1.235 63 P CA -0.083 63.023 63.100 0.010 0.000 0.772 63 P CB 0.864 32.569 31.700 0.008 0.000 0.871 64 V N 3.023 122.943 119.914 0.009 0.000 2.686 64 V HA 0.327 4.323 4.120 -0.206 0.000 0.306 64 V C -0.153 175.951 176.094 0.017 0.000 1.065 64 V CA -0.602 61.702 62.300 0.006 0.000 0.894 64 V CB 2.079 33.906 31.823 0.006 0.000 1.004 64 V HN 0.461 nan 8.190 nan 0.000 0.424 65 E N 3.844 124.053 120.200 0.016 0.000 2.133 65 E HA 0.702 4.928 4.350 -0.206 0.000 0.274 65 E C -1.194 175.429 176.600 0.037 0.000 0.930 65 E CA -0.362 56.055 56.400 0.028 0.000 0.770 65 E CB 1.450 31.159 29.700 0.015 0.000 1.104 65 E HN 0.605 nan 8.360 nan 0.000 0.403 69 H N 1.101 120.172 119.070 0.001 0.000 2.459 69 H HA 0.576 5.008 4.556 -0.206 0.000 0.332 69 H C -0.083 175.246 175.328 0.002 0.000 1.094 69 H CA -0.178 55.871 56.048 0.002 0.000 1.224 69 H CB 1.421 31.185 29.762 0.003 0.000 1.449 69 H HN -0.029 nan 8.280 nan 0.000 0.484 70 K N 1.865 122.311 120.400 0.078 0.000 2.174 70 K HA 0.717 4.914 4.320 -0.206 0.000 0.275 70 K C -0.649 175.985 176.600 0.056 0.000 1.015 70 K CA -0.600 55.716 56.287 0.048 0.000 0.933 70 K CB 1.366 33.877 32.500 0.019 0.000 1.025 70 K HN 0.644 nan 8.250 nan 0.000 0.463 71 A N 3.085 125.929 122.820 0.041 0.000 2.515 71 A HA 0.753 4.949 4.320 -0.206 0.000 0.296 71 A C -1.186 176.415 177.584 0.027 0.000 1.094 71 A CA -0.801 51.257 52.037 0.035 0.000 0.718 71 A CB 1.055 20.075 19.000 0.033 0.000 1.307 71 A HN 0.673 nan 8.150 nan 0.000 0.408 72 I N 1.100 121.686 120.570 0.027 0.000 2.534 72 I HA 0.621 4.667 4.170 -0.206 0.000 0.286 72 I C 0.384 176.520 176.117 0.031 0.000 1.094 72 I CA -0.081 61.235 61.300 0.027 0.000 1.055 72 I CB 2.022 40.037 38.000 0.025 0.000 1.225 72 I HN 1.019 nan 8.210 nan 0.000 0.435 73 G N 3.382 112.203 108.800 0.036 0.000 2.500 73 G HA2 0.334 4.170 3.960 -0.206 0.000 0.299 73 G HA3 0.334 4.170 3.960 -0.206 0.000 0.299 73 G C -1.223 173.709 174.900 0.054 0.000 1.242 73 G CA -0.389 44.736 45.100 0.041 0.000 0.859 73 G HN 0.273 nan 8.290 nan 0.000 0.481 74 T N 0.456 115.044 114.554 0.057 0.000 2.869 74 T HA 0.527 4.753 4.350 -0.206 0.000 0.295 74 T C -0.272 174.475 174.700 0.077 0.000 0.987 74 T CA 0.031 62.178 62.100 0.079 0.000 1.109 74 T CB 1.331 70.242 68.868 0.071 0.000 0.932 74 T HN 0.519 nan 8.240 nan 0.000 0.518 75 V N 4.994 124.975 119.914 0.111 0.000 2.540 75 V HA 0.440 4.436 4.120 -0.206 0.000 0.302 75 V C -0.219 175.964 176.094 0.148 0.000 1.035 75 V CA -0.922 61.433 62.300 0.092 0.000 0.873 75 V CB 1.651 33.500 31.823 0.044 0.000 0.992 75 V HN 0.712 nan 8.190 nan 0.000 0.428 76 L N 4.869 126.151 121.223 0.098 0.000 2.307 76 L HA 0.691 4.907 4.340 -0.206 0.000 0.282 76 L C -0.639 176.272 176.870 0.069 0.000 1.051 76 L CA -0.774 54.125 54.840 0.098 0.000 0.804 76 L CB 1.741 43.836 42.059 0.060 0.000 1.197 76 L HN 0.328 nan 8.230 nan 0.000 0.431 77 V N 2.098 122.055 119.914 0.072 0.000 2.444 77 V HA 0.922 4.919 4.120 -0.206 0.000 0.294 77 V C 0.335 176.406 176.094 -0.038 0.000 1.022 77 V CA -0.200 62.109 62.300 0.015 0.000 0.850 77 V CB 1.300 33.149 31.823 0.044 0.000 0.992 77 V HN 1.024 nan 8.190 nan 0.000 0.426 78 G N 5.312 114.089 108.800 -0.039 0.000 2.340 78 G HA2 0.444 4.280 3.960 -0.206 0.000 0.299 78 G HA3 0.444 4.280 3.960 -0.206 0.000 0.299 78 G C -3.152 171.729 174.900 -0.032 0.000 1.291 78 G CA -0.531 44.541 45.100 -0.046 0.000 0.841 78 G HN 0.373 nan 8.290 nan 0.000 0.500 79 P HA 0.192 nan 4.420 nan 0.000 0.225 79 P C 0.262 177.553 177.300 -0.016 0.000 1.768 79 P CA 0.272 63.361 63.100 -0.019 0.000 0.943 79 P CB -0.121 31.570 31.700 -0.014 0.000 1.936 80 T N 1.660 116.204 114.554 -0.018 0.000 2.910 80 T HA 0.261 4.488 4.350 -0.206 0.000 0.293 80 T C -1.202 173.487 174.700 -0.019 0.000 1.015 80 T CA -1.618 60.471 62.100 -0.019 0.000 1.094 80 T CB 0.470 69.326 68.868 -0.019 0.000 0.968 80 T HN 0.013 nan 8.240 nan 0.000 0.521 81 P HA 0.116 nan 4.420 nan 0.000 0.220 81 P C -0.510 176.779 177.300 -0.018 0.000 1.148 81 P CA 0.460 63.549 63.100 -0.018 0.000 0.803 81 P CB 0.230 31.919 31.700 -0.020 0.000 0.782 82 V N 0.081 119.984 119.914 -0.019 0.000 2.733 82 V HA 0.211 4.208 4.120 -0.206 0.000 0.306 82 V C -0.560 175.523 176.094 -0.018 0.000 1.084 82 V CA -1.137 61.152 62.300 -0.018 0.000 0.905 82 V CB 2.041 33.853 31.823 -0.019 0.000 1.010 82 V HN -0.122 nan 8.190 nan 0.000 0.424 83 N N 5.028 123.718 118.700 -0.017 0.000 2.483 83 N HA 0.406 5.022 4.740 -0.206 0.000 0.264 83 N C -0.440 175.060 175.510 -0.016 0.000 1.197 83 N CA 0.145 53.185 53.050 -0.017 0.000 0.927 83 N CB 0.933 39.409 38.487 -0.017 0.000 1.065 83 N HN 0.785 nan 8.380 nan 0.000 0.461 84 I N -1.271 119.291 120.570 -0.015 0.000 2.582 84 I HA 0.494 4.541 4.170 -0.206 0.000 0.292 84 I C -0.807 175.303 176.117 -0.011 0.000 1.066 84 I CA -1.038 60.253 61.300 -0.015 0.000 1.053 84 I CB 1.872 39.862 38.000 -0.018 0.000 1.241 84 I HN 0.045 nan 8.210 nan 0.000 0.421 85 I N 4.804 125.367 120.570 -0.011 0.000 2.304 85 I HA 0.509 4.555 4.170 -0.206 0.000 0.291 85 I C 0.868 176.980 176.117 -0.009 0.000 1.018 85 I CA 0.121 61.416 61.300 -0.008 0.000 1.260 85 I CB 0.648 38.643 38.000 -0.008 0.000 1.390 85 I HN 0.904 nan 8.210 nan 0.000 0.475 86 G N 5.750 114.547 108.800 -0.005 0.000 2.642 86 G HA2 0.425 4.261 3.960 -0.206 0.000 0.291 86 G HA3 0.425 4.261 3.960 -0.206 0.000 0.291 86 G C 0.800 175.698 174.900 -0.003 0.000 1.345 86 G CA -0.529 44.568 45.100 -0.005 0.000 1.043 86 G HN 0.551 nan 8.290 nan 0.000 0.528 87 R N 0.149 120.648 120.500 -0.002 0.000 2.148 87 R HA -0.113 4.104 4.340 -0.206 0.000 0.227 87 R C 2.411 178.714 176.300 0.004 0.000 1.103 87 R CA 1.303 57.403 56.100 -0.001 0.000 0.983 87 R CB -0.160 30.140 30.300 -0.000 0.000 0.874 87 R HN 0.687 nan 8.270 nan 0.000 0.451 88 N N 1.421 120.126 118.700 0.009 0.000 2.149 88 N HA -0.205 4.412 4.740 -0.206 0.000 0.188 88 N C 1.533 177.052 175.510 0.013 0.000 1.019 88 N CA 1.566 54.624 53.050 0.014 0.000 0.857 88 N CB -0.286 38.213 38.487 0.020 0.000 0.997 88 N HN 0.294 nan 8.380 nan 0.000 0.426 89 L N -0.179 121.051 121.223 0.011 0.000 2.408 89 L HA 0.203 4.419 4.340 -0.206 0.000 0.215 89 L C 2.496 179.368 176.870 0.003 0.000 1.081 89 L CA 0.005 54.851 54.840 0.011 0.000 0.840 89 L CB -0.187 41.880 42.059 0.012 0.000 1.002 89 L HN -0.003 nan 8.230 nan 0.000 0.468 90 L N 0.223 121.443 121.223 -0.005 0.000 2.079 90 L HA -0.199 4.017 4.340 -0.206 0.000 0.210 90 L C 2.847 179.708 176.870 -0.015 0.000 1.081 90 L CA 1.992 56.823 54.840 -0.016 0.000 0.752 90 L CB -1.130 40.918 42.059 -0.018 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.256 111.295 114.554 -0.005 0.000 2.788 91 T HA -0.239 3.987 4.350 -0.206 0.000 0.268 91 T C 1.765 176.467 174.700 0.003 0.000 1.044 91 T CA 1.096 63.195 62.100 -0.002 0.000 1.139 91 T CB -0.308 68.562 68.868 0.003 0.000 0.867 91 T HN 0.395 nan 8.240 nan 0.000 0.454 92 Q N 0.912 120.717 119.800 0.008 0.000 2.167 92 Q HA 0.083 4.300 4.340 -0.206 0.000 0.202 92 Q C 2.392 178.406 176.000 0.024 0.000 0.970 92 Q CA 1.412 57.226 55.803 0.018 0.000 0.855 92 Q CB -0.404 28.348 28.738 0.023 0.000 0.911 92 Q HN 0.858 nan 8.270 nan 0.000 0.438 93 I N -3.616 116.959 120.570 0.009 0.000 3.793 93 I HA 0.342 4.389 4.170 -0.206 0.000 0.315 93 I C 0.783 176.874 176.117 -0.044 0.000 1.275 93 I CA 0.251 61.551 61.300 0.001 0.000 1.214 93 I CB -0.138 37.838 38.000 -0.039 0.000 1.018 93 I HN 0.075 nan 8.210 nan 0.000 0.439 97 L N 1.847 123.085 121.223 0.026 0.000 2.325 97 L HA 0.636 4.852 4.340 -0.206 0.000 0.279 97 L C 0.118 177.039 176.870 0.085 0.000 1.054 97 L CA -0.849 54.029 54.840 0.063 0.000 0.804 97 L CB 0.998 43.115 42.059 0.096 0.000 1.200 97 L HN 0.648 nan 8.230 nan 0.000 0.436 98 N N 3.068 121.839 118.700 0.118 0.000 2.260 98 N HA 0.620 5.236 4.740 -0.206 0.000 0.293 98 N C -1.271 174.372 175.510 0.221 0.000 1.058 98 N CA -0.334 52.768 53.050 0.088 0.000 0.824 98 N CB 2.858 41.365 38.487 0.033 0.000 1.551 98 N HN 0.399 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.403 4.527 -0.206 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574