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 3ekv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.699 120.510 119.800 0.019 0.000 2.290 2 Q HA 0.674 5.015 4.340 0.001 0.000 0.259 2 Q C -1.043 174.973 176.000 0.027 0.000 0.941 2 Q CA -0.589 55.225 55.803 0.019 0.000 0.912 2 Q CB 0.834 29.588 28.738 0.028 0.000 1.244 2 Q HN 0.373 nan 8.270 nan 0.000 0.441 3 I N 3.813 124.394 120.570 0.018 0.000 2.389 3 I HA 0.303 4.473 4.170 0.001 0.000 0.288 3 I C 0.317 176.445 176.117 0.019 0.000 0.999 3 I CA -0.737 60.577 61.300 0.023 0.000 1.129 3 I CB 1.947 39.950 38.000 0.006 0.000 1.288 3 I HN 0.712 nan 8.210 nan 0.000 0.444 4 T N 3.302 117.886 114.554 0.051 0.000 2.824 4 T HA 0.567 4.918 4.350 0.001 0.000 0.277 4 T C 0.306 174.970 174.700 -0.059 0.000 0.975 4 T CA -0.599 61.515 62.100 0.022 0.000 0.966 4 T CB 1.436 70.429 68.868 0.209 0.000 1.054 4 T HN 0.491 nan 8.240 nan 0.000 0.533 5 L N -0.559 120.486 121.223 -0.296 0.000 3.267 5 L HA 0.344 4.685 4.340 0.001 0.000 0.289 5 L C 0.856 177.524 176.870 -0.337 0.000 1.260 5 L CA -0.562 54.107 54.840 -0.285 0.000 1.034 5 L CB -0.028 41.852 42.059 -0.299 0.000 1.413 5 L HN 0.755 nan 8.230 nan 0.000 0.594 6 W N 1.314 122.609 121.300 -0.009 0.000 2.425 6 W HA -0.020 4.642 4.660 0.002 0.000 0.277 6 W C 1.482 177.995 176.519 -0.009 0.000 1.231 6 W CA 0.554 57.894 57.345 -0.010 0.000 1.248 6 W CB -0.107 29.349 29.460 -0.007 0.000 1.117 6 W HN 0.046 nan 8.180 nan 0.000 0.568 7 K N 1.034 121.543 120.400 0.181 0.000 2.281 7 K HA 0.536 4.856 4.320 0.001 0.000 0.242 7 K C -0.096 176.526 176.600 0.037 0.000 0.971 7 K CA -1.102 55.244 56.287 0.098 0.000 0.834 7 K CB 0.457 33.014 32.500 0.096 0.000 1.181 7 K HN -0.021 nan 8.250 nan 0.000 0.435 8 R N 2.190 122.702 120.500 0.021 0.000 2.537 8 R HA 0.064 4.405 4.340 0.001 0.000 0.281 8 R C -1.877 174.425 176.300 0.003 0.000 0.988 8 R CA -1.111 54.990 56.100 0.001 0.000 1.077 8 R CB 0.276 30.576 30.300 -0.000 0.000 0.932 8 R HN 0.521 nan 8.270 nan 0.000 0.409 9 P HA 0.056 nan 4.420 nan 0.000 0.244 9 P C -0.719 176.578 177.300 -0.004 0.000 1.769 9 P CA 0.244 63.341 63.100 -0.006 0.000 1.102 9 P CB 0.083 31.772 31.700 -0.018 0.000 1.937 10 L N 3.223 124.448 121.223 0.003 0.000 2.292 10 L HA 0.485 4.826 4.340 0.001 0.000 0.284 10 L C 0.802 177.675 176.870 0.006 0.000 1.065 10 L CA -0.841 54.000 54.840 0.003 0.000 0.806 10 L CB 1.640 43.701 42.059 0.004 0.000 1.175 10 L HN 0.115 nan 8.230 nan 0.000 0.431 11 V N -0.647 119.270 119.914 0.005 0.000 3.040 11 V HA 0.605 4.725 4.120 0.001 0.000 0.312 11 V C -0.069 176.030 176.094 0.008 0.000 1.115 11 V CA -0.627 61.678 62.300 0.009 0.000 0.998 11 V CB 1.898 33.727 31.823 0.011 0.000 1.042 11 V HN 0.623 nan 8.190 nan 0.000 0.433 12 T N 4.692 119.253 114.554 0.012 0.000 2.869 12 T HA 0.650 5.001 4.350 0.001 0.000 0.295 12 T C 0.046 174.753 174.700 0.011 0.000 0.987 12 T CA 0.128 62.233 62.100 0.009 0.000 1.109 12 T CB 0.451 69.324 68.868 0.009 0.000 0.932 12 T HN 0.934 nan 8.240 nan 0.000 0.518 13 I N 0.215 120.788 120.570 0.005 0.000 2.846 13 I HA 0.761 4.932 4.170 0.001 0.000 0.307 13 I C -0.412 175.705 176.117 -0.001 0.000 1.053 13 I CA -1.436 59.867 61.300 0.006 0.000 1.050 13 I CB 2.188 40.188 38.000 0.001 0.000 1.239 13 I HN 0.376 nan 8.210 nan 0.000 0.439 14 R N 4.682 125.182 120.500 -0.001 0.000 2.439 14 R HA 0.737 5.077 4.340 0.001 0.000 0.310 14 R C -1.747 174.546 176.300 -0.012 0.000 0.955 14 R CA -0.683 55.413 56.100 -0.007 0.000 0.853 14 R CB 1.822 32.120 30.300 -0.004 0.000 1.171 14 R HN 0.899 nan 8.270 nan 0.000 0.449 15 I N 3.159 123.716 120.570 -0.022 0.000 2.586 15 I HA 0.315 4.486 4.170 0.001 0.000 0.288 15 I C 0.350 176.442 176.117 -0.042 0.000 1.147 15 I CA 0.072 61.352 61.300 -0.033 0.000 1.047 15 I CB 1.845 39.819 38.000 -0.043 0.000 1.244 15 I HN 0.892 nan 8.210 nan 0.000 0.429 16 G N 4.715 113.491 108.800 -0.040 0.000 2.283 16 G HA2 -0.140 3.821 3.960 0.001 0.000 0.280 16 G HA3 -0.140 3.821 3.960 0.001 0.000 0.280 16 G C 1.030 175.911 174.900 -0.031 0.000 1.029 16 G CA 0.537 45.612 45.100 -0.041 0.000 0.840 16 G HN 2.067 nan 8.290 nan 0.000 0.505 17 G N -2.443 106.343 108.800 -0.023 0.000 2.176 17 G HA2 -0.179 3.781 3.960 0.001 0.000 0.253 17 G HA3 -0.179 3.781 3.960 0.001 0.000 0.253 17 G C 0.161 175.050 174.900 -0.018 0.000 0.979 17 G CA 0.971 46.061 45.100 -0.017 0.000 0.641 17 G HN 1.227 nan 8.290 nan 0.000 0.530 18 Q N -0.107 119.679 119.800 -0.023 0.000 2.309 18 Q HA 0.667 5.008 4.340 0.001 0.000 0.264 18 Q C 0.202 176.191 176.000 -0.019 0.000 1.008 18 Q CA -0.607 55.182 55.803 -0.022 0.000 0.853 18 Q CB 1.994 30.714 28.738 -0.029 0.000 1.314 18 Q HN 0.405 nan 8.270 nan 0.000 0.448 19 L N 1.881 123.095 121.223 -0.015 0.000 2.305 19 L HA 0.471 4.811 4.340 0.001 0.000 0.281 19 L C 0.290 177.153 176.870 -0.013 0.000 1.085 19 L CA -0.132 54.701 54.840 -0.011 0.000 0.813 19 L CB 0.590 42.645 42.059 -0.007 0.000 1.157 19 L HN 0.337 nan 8.230 nan 0.000 0.436 20 K N 1.903 122.296 120.400 -0.012 0.000 2.480 20 K HA 0.430 4.751 4.320 0.001 0.000 0.258 20 K C -1.195 175.400 176.600 -0.009 0.000 0.990 20 K CA -0.856 55.423 56.287 -0.013 0.000 0.857 20 K CB 2.720 35.208 32.500 -0.020 0.000 1.384 20 K HN 0.464 nan 8.250 nan 0.000 0.446 21 E N 0.837 121.032 120.200 -0.008 0.000 2.191 21 E HA 0.614 4.964 4.350 0.001 0.000 0.278 21 E C -1.626 174.969 176.600 -0.007 0.000 0.972 21 E CA -0.611 55.786 56.400 -0.005 0.000 0.804 21 E CB 1.454 31.152 29.700 -0.004 0.000 1.110 21 E HN 0.613 nan 8.360 nan 0.000 0.394 22 A N 3.661 126.477 122.820 -0.006 0.000 2.566 22 A HA 0.572 4.893 4.320 0.001 0.000 0.292 22 A C -1.892 175.687 177.584 -0.007 0.000 1.112 22 A CA -0.794 51.238 52.037 -0.008 0.000 0.707 22 A CB 1.378 20.372 19.000 -0.009 0.000 1.302 22 A HN 0.550 nan 8.150 nan 0.000 0.409 23 L N 1.183 122.400 121.223 -0.010 0.000 2.287 23 L HA 0.557 4.898 4.340 0.001 0.000 0.287 23 L C -0.810 176.052 176.870 -0.015 0.000 1.022 23 L CA -0.321 54.512 54.840 -0.012 0.000 0.814 23 L CB 0.778 42.828 42.059 -0.015 0.000 1.217 23 L HN 0.587 nan 8.230 nan 0.000 0.420 24 L N 5.061 126.275 121.223 -0.016 0.000 2.456 24 L HA 0.221 4.562 4.340 0.001 0.000 0.277 24 L C -0.324 176.532 176.870 -0.023 0.000 1.124 24 L CA 0.168 54.996 54.840 -0.020 0.000 0.880 24 L CB 0.116 42.161 42.059 -0.022 0.000 1.192 24 L HN 0.617 nan 8.230 nan 0.000 0.463 25 D N 2.097 122.484 120.400 -0.022 0.000 2.404 25 D HA 0.092 4.733 4.640 0.001 0.000 0.267 25 D C 1.215 177.501 176.300 -0.024 0.000 1.194 25 D CA -0.359 53.626 54.000 -0.025 0.000 0.910 25 D CB 1.232 42.017 40.800 -0.024 0.000 1.090 25 D HN 0.586 nan 8.370 nan 0.000 0.511 26 T N -0.591 113.948 114.554 -0.025 0.000 2.929 26 T HA -0.035 4.316 4.350 0.001 0.000 0.271 26 T C 1.821 176.509 174.700 -0.020 0.000 1.085 26 T CA 0.897 62.985 62.100 -0.020 0.000 1.125 26 T CB -0.044 68.813 68.868 -0.018 0.000 0.874 26 T HN 0.282 nan 8.240 nan 0.000 0.494 27 G N 0.889 109.674 108.800 -0.026 0.000 2.848 27 G HA2 0.436 4.397 3.960 0.001 0.000 0.208 27 G HA3 0.436 4.397 3.960 0.001 0.000 0.208 27 G C 0.483 175.366 174.900 -0.028 0.000 1.152 27 G CA 0.076 45.159 45.100 -0.028 0.000 0.789 27 G HN 0.847 nan 8.290 nan 0.000 0.531 28 A N 0.524 123.329 122.820 -0.026 0.000 2.260 28 A HA 0.503 4.823 4.320 0.001 0.000 0.314 28 A C 0.788 178.362 177.584 -0.016 0.000 1.257 28 A CA -0.513 51.509 52.037 -0.025 0.000 0.871 28 A CB 0.757 19.742 19.000 -0.024 0.000 1.166 28 A HN 0.118 nan 8.150 nan 0.000 0.522 29 D N 1.193 121.585 120.400 -0.015 0.000 2.149 29 D HA -0.056 4.585 4.640 0.001 0.000 0.201 29 D C -0.233 176.067 176.300 0.000 0.000 0.972 29 D CA 1.310 55.307 54.000 -0.005 0.000 0.835 29 D CB 0.270 41.069 40.800 -0.002 0.000 0.966 29 D HN 0.580 nan 8.370 nan 0.000 0.476 30 D N -0.012 120.387 120.400 -0.001 0.000 2.340 30 D HA 0.265 4.905 4.640 0.001 0.000 0.243 30 D C -0.287 176.016 176.300 0.004 0.000 0.988 30 D CA -0.278 53.726 54.000 0.007 0.000 0.959 30 D CB 1.591 42.399 40.800 0.013 0.000 1.226 30 D HN -0.286 nan 8.370 nan 0.000 0.509 31 T N 0.522 115.083 114.554 0.013 0.000 2.767 31 T HA 0.466 4.816 4.350 0.001 0.000 0.288 31 T C -0.225 174.483 174.700 0.014 0.000 0.963 31 T CA -0.481 61.625 62.100 0.010 0.000 1.019 31 T CB 0.783 69.659 68.868 0.014 0.000 0.923 31 T HN 0.025 nan 8.240 nan 0.000 0.468 32 V N 5.508 125.424 119.914 0.003 0.000 2.483 32 V HA 0.495 4.616 4.120 0.001 0.000 0.297 32 V C -0.377 175.713 176.094 -0.006 0.000 1.027 32 V CA -0.885 61.416 62.300 0.003 0.000 0.855 32 V CB 1.486 33.306 31.823 -0.005 0.000 0.995 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 3.038 124.257 121.223 -0.007 0.000 2.334 33 L HA 0.597 4.938 4.340 0.001 0.000 0.273 33 L C 0.539 177.394 176.870 -0.025 0.000 1.013 33 L CA -0.750 54.077 54.840 -0.021 0.000 0.816 33 L CB 2.005 44.045 42.059 -0.032 0.000 1.278 33 L HN 0.610 nan 8.230 nan 0.000 0.431 34 E N 0.660 120.843 120.200 -0.028 0.000 2.447 34 E HA -0.049 4.301 4.350 0.001 0.000 0.259 34 E C -0.320 176.256 176.600 -0.040 0.000 1.196 34 E CA -0.257 56.126 56.400 -0.030 0.000 0.995 34 E CB 0.430 30.114 29.700 -0.027 0.000 0.974 34 E HN 0.372 nan 8.360 nan 0.000 0.465 35 E N 1.917 122.093 120.200 -0.040 0.000 2.652 35 E HA -0.038 4.313 4.350 0.001 0.000 0.255 35 E C -0.743 175.823 176.600 -0.057 0.000 0.952 35 E CA 0.844 57.214 56.400 -0.051 0.000 0.947 35 E CB -0.028 29.646 29.700 -0.044 0.000 0.912 35 E HN 0.447 nan 8.360 nan 0.000 0.489 36 M N 1.889 121.443 119.600 -0.077 0.000 2.732 36 M HA 0.443 4.924 4.480 0.001 0.000 0.272 36 M C -1.409 174.823 176.300 -0.114 0.000 1.203 36 M CA -0.845 54.402 55.300 -0.088 0.000 0.841 36 M CB 1.512 34.054 32.600 -0.097 0.000 1.685 36 M HN 0.173 nan 8.290 nan 0.000 0.492 37 N N 1.075 119.713 118.700 -0.104 0.000 2.455 37 N HA 0.735 5.476 4.740 0.001 0.000 0.280 37 N C -1.588 173.814 175.510 -0.181 0.000 1.055 37 N CA -0.426 52.559 53.050 -0.109 0.000 0.961 37 N CB 1.365 39.819 38.487 -0.056 0.000 1.121 37 N HN 0.440 nan 8.380 nan 0.000 0.476 38 L N 2.555 123.614 121.223 -0.274 0.000 2.388 38 L HA 0.621 4.962 4.340 0.001 0.000 0.264 38 L C -2.127 174.660 176.870 -0.138 0.000 0.998 38 L CA -1.877 52.748 54.840 -0.358 0.000 0.817 38 L CB 2.128 43.668 42.059 -0.866 0.000 1.338 38 L HN 0.407 nan 8.230 nan 0.000 0.414 39 P HA 0.507 nan 4.420 nan 0.000 0.276 39 P C -0.026 177.390 177.300 0.194 0.000 1.252 39 P CA 0.136 63.284 63.100 0.079 0.000 0.802 39 P CB 1.301 33.026 31.700 0.043 0.000 1.035 40 G N -1.363 107.566 108.800 0.216 0.000 2.660 40 G HA2 0.243 4.204 3.960 0.001 0.000 0.247 40 G HA3 0.243 4.204 3.960 0.001 0.000 0.247 40 G C -0.289 174.784 174.900 0.288 0.000 1.328 40 G CA -0.236 44.994 45.100 0.218 0.000 0.884 40 G HN 0.718 nan 8.290 nan 0.000 0.531 41 K N -0.094 120.409 120.400 0.170 0.000 2.382 41 K HA 0.597 4.918 4.320 0.001 0.000 0.275 41 K C 0.460 177.104 176.600 0.073 0.000 1.009 41 K CA 0.985 57.306 56.287 0.056 0.000 0.970 41 K CB 0.306 32.796 32.500 -0.017 0.000 0.934 41 K HN 1.901 nan 8.250 nan 0.000 0.479 42 W N 0.441 121.609 121.300 -0.220 0.000 3.083 42 W HA 0.623 5.284 4.660 0.001 0.000 0.333 42 W C -0.777 175.589 176.519 -0.254 0.000 1.217 42 W CA -1.109 55.969 57.345 -0.445 0.000 1.170 42 W CB 0.953 29.807 29.460 -1.010 0.000 1.437 42 W HN 0.752 nan 8.180 nan 0.000 0.557 43 K N 1.413 121.825 120.400 0.019 0.000 2.316 43 K HA 0.612 4.932 4.320 0.001 0.000 0.251 43 K C -2.849 173.890 176.600 0.231 0.000 0.934 43 K CA -1.884 54.378 56.287 -0.042 0.000 0.802 43 K CB 2.412 34.876 32.500 -0.061 0.000 1.171 43 K HN -0.070 nan 8.250 nan 0.000 0.426 44 P HA 0.139 nan 4.420 nan 0.000 0.271 44 P C -1.105 176.273 177.300 0.130 0.000 1.216 44 P CA -0.223 63.030 63.100 0.255 0.000 0.771 44 P CB 0.658 32.468 31.700 0.182 0.000 0.864 45 K N 2.229 122.701 120.400 0.120 0.000 2.522 45 K HA 0.601 4.922 4.320 0.001 0.000 0.275 45 K C -0.641 176.016 176.600 0.094 0.000 1.006 45 K CA -0.814 55.526 56.287 0.088 0.000 0.890 45 K CB 2.176 34.724 32.500 0.079 0.000 1.475 45 K HN 0.431 nan 8.250 nan 0.000 0.441 46 M N 2.212 121.876 119.600 0.105 0.000 2.464 46 M HA 0.558 5.039 4.480 0.001 0.000 0.308 46 M C -0.525 175.894 176.300 0.198 0.000 1.127 46 M CA -0.934 54.458 55.300 0.153 0.000 0.913 46 M CB 2.147 34.845 32.600 0.163 0.000 1.689 46 M HN 0.565 nan 8.290 nan 0.000 0.445 47 I N -1.157 119.522 120.570 0.182 0.000 2.865 47 I HA 0.997 5.168 4.170 0.001 0.000 0.302 47 I C -0.514 175.495 176.117 -0.180 0.000 1.140 47 I CA -0.800 60.544 61.300 0.074 0.000 1.021 47 I CB 2.308 40.312 38.000 0.007 0.000 1.233 47 I HN 0.672 nan 8.210 nan 0.000 0.427 48 G N 1.909 110.382 108.800 -0.544 0.000 2.400 48 G HA2 0.750 4.711 3.960 0.001 0.000 0.333 48 G HA3 0.750 4.711 3.960 0.001 0.000 0.333 48 G C -0.564 174.030 174.900 -0.510 0.000 1.143 48 G CA -0.425 43.989 45.100 -1.143 0.000 0.914 48 G HN 1.111 nan 8.290 nan 0.000 0.480 49 G N -0.201 108.348 108.800 -0.418 0.000 3.085 49 G HA2 0.392 4.353 3.960 0.001 0.000 0.264 49 G HA3 0.392 4.353 3.960 0.001 0.000 0.264 49 G C 0.750 175.545 174.900 -0.175 0.000 1.206 49 G CA -0.451 44.515 45.100 -0.224 0.000 0.809 49 G HN 0.581 nan 8.290 nan 0.000 0.592 50 I N 0.406 120.911 120.570 -0.108 0.000 2.394 50 I HA 0.037 4.207 4.170 0.001 0.000 0.251 50 I C 2.199 178.283 176.117 -0.056 0.000 1.136 50 I CA 1.639 62.897 61.300 -0.071 0.000 1.425 50 I CB 0.156 38.126 38.000 -0.050 0.000 1.079 50 I HN 0.487 nan 8.210 nan 0.000 0.425 51 G N -0.349 108.416 108.800 -0.059 0.000 3.126 51 G HA2 0.484 4.445 3.960 0.001 0.000 0.224 51 G HA3 0.484 4.445 3.960 0.001 0.000 0.224 51 G C 0.490 175.384 174.900 -0.009 0.000 1.142 51 G CA 0.509 45.592 45.100 -0.028 0.000 0.759 51 G HN 0.612 nan 8.290 nan 0.000 0.550 52 G N -0.879 107.897 108.800 -0.040 0.000 2.302 52 G HA2 0.243 4.204 3.960 0.001 0.000 0.276 52 G HA3 0.243 4.204 3.960 0.001 0.000 0.276 52 G C -1.508 173.339 174.900 -0.089 0.000 1.316 52 G CA -1.102 44.024 45.100 0.044 0.000 0.988 52 G HN 0.115 nan 8.290 nan 0.000 0.479 53 F N 0.762 120.714 119.950 0.003 0.000 2.492 53 F HA 0.821 5.349 4.527 0.000 0.000 0.327 53 F C 0.991 176.795 175.800 0.005 0.000 1.079 53 F CA -0.501 57.502 58.000 0.005 0.000 0.967 53 F CB 1.869 40.873 39.000 0.006 0.000 1.169 53 F HN 0.627 nan 8.300 nan 0.000 0.472 54 I N -1.110 119.546 120.570 0.143 0.000 3.002 54 I HA 0.618 4.789 4.170 0.001 0.000 0.310 54 I C -1.350 174.829 176.117 0.103 0.000 1.087 54 I CA -1.239 60.118 61.300 0.094 0.000 1.017 54 I CB 2.338 40.358 38.000 0.034 0.000 1.226 54 I HN 0.382 nan 8.210 nan 0.000 0.443 55 K N 2.836 123.280 120.400 0.073 0.000 2.172 55 K HA 0.643 4.964 4.320 0.001 0.000 0.276 55 K C -0.680 175.944 176.600 0.040 0.000 1.013 55 K CA -0.646 55.681 56.287 0.066 0.000 0.913 55 K CB 1.959 34.494 32.500 0.058 0.000 1.055 55 K HN 0.574 nan 8.250 nan 0.000 0.461 56 V N -0.430 119.511 119.914 0.044 0.000 3.102 56 V HA 0.578 4.699 4.120 0.001 0.000 0.312 56 V C -0.843 175.256 176.094 0.008 0.000 1.135 56 V CA -1.364 60.946 62.300 0.016 0.000 1.022 56 V CB 1.930 33.771 31.823 0.031 0.000 1.056 56 V HN 0.672 nan 8.190 nan 0.000 0.436 57 R N 1.555 122.012 120.500 -0.072 0.000 2.294 57 R HA 0.493 4.834 4.340 0.001 0.000 0.319 57 R C -0.692 175.582 176.300 -0.044 0.000 0.984 57 R CA -0.439 55.569 56.100 -0.154 0.000 0.861 57 R CB 1.823 31.695 30.300 -0.715 0.000 1.104 57 R HN 0.892 nan 8.270 nan 0.000 0.451 58 Q N 3.375 123.184 119.800 0.015 0.000 2.331 58 Q HA 0.196 4.537 4.340 0.001 0.000 0.257 58 Q C -1.428 174.520 176.000 -0.086 0.000 0.957 58 Q CA -0.462 55.360 55.803 0.031 0.000 0.923 58 Q CB 0.690 29.465 28.738 0.062 0.000 1.212 58 Q HN 0.501 nan 8.270 nan 0.000 0.443 59 Y N 2.514 122.885 120.300 0.119 0.000 2.331 59 Y HA 0.296 4.847 4.550 0.001 0.000 0.338 59 Y C -0.223 175.723 175.900 0.076 0.000 0.976 59 Y CA -0.857 57.312 58.100 0.115 0.000 1.137 59 Y CB 1.333 39.841 38.460 0.080 0.000 1.172 59 Y HN 0.590 nan 8.280 nan 0.000 0.478 60 D N 1.719 122.229 120.400 0.183 0.000 2.253 60 D HA 0.176 4.816 4.640 0.001 0.000 0.249 60 D C -0.131 176.237 176.300 0.113 0.000 1.049 60 D CA -0.290 53.782 54.000 0.119 0.000 0.929 60 D CB 1.171 42.017 40.800 0.077 0.000 1.176 60 D HN 0.576 nan 8.370 nan 0.000 0.437 61 Q N -0.101 119.747 119.800 0.081 0.000 2.468 61 Q HA -0.166 4.175 4.340 0.001 0.000 0.289 61 Q C -0.741 175.297 176.000 0.063 0.000 1.299 61 Q CA 0.317 56.157 55.803 0.063 0.000 0.838 61 Q CB -0.557 28.213 28.738 0.053 0.000 1.195 61 Q HN 0.383 nan 8.270 nan 0.000 0.456 62 I N 1.413 122.022 120.570 0.066 0.000 2.365 62 I HA 0.285 4.456 4.170 0.001 0.000 0.291 62 I C -1.953 174.180 176.117 0.027 0.000 1.004 62 I CA -2.147 59.179 61.300 0.045 0.000 1.311 62 I CB 0.827 38.850 38.000 0.038 0.000 1.401 62 I HN -0.048 nan 8.210 nan 0.000 0.491 63 P HA 0.362 nan 4.420 nan 0.000 0.276 63 P C -0.662 176.641 177.300 0.005 0.000 1.235 63 P CA 0.031 63.138 63.100 0.012 0.000 0.772 63 P CB 0.635 32.340 31.700 0.009 0.000 0.871 64 I N 1.697 122.273 120.570 0.010 0.000 2.533 64 I HA 0.300 4.471 4.170 0.001 0.000 0.290 64 I C 0.299 176.426 176.117 0.017 0.000 1.056 64 I CA -0.845 60.459 61.300 0.007 0.000 1.057 64 I CB 2.504 40.508 38.000 0.006 0.000 1.240 64 I HN 0.256 nan 8.210 nan 0.000 0.423 65 E N 6.867 127.076 120.200 0.015 0.000 2.130 65 E HA 0.461 4.812 4.350 0.001 0.000 0.284 65 E C -1.147 175.474 176.600 0.035 0.000 1.018 65 E CA -0.503 55.913 56.400 0.026 0.000 0.817 65 E CB 0.989 30.698 29.700 0.014 0.000 1.078 65 E HN 0.470 nan 8.360 nan 0.000 0.396 66 I N 5.146 125.751 120.570 0.059 0.000 2.371 66 I HA 0.147 4.318 4.170 0.001 0.000 0.282 66 I C -0.006 176.165 176.117 0.091 0.000 1.031 66 I CA -0.653 60.679 61.300 0.055 0.000 1.180 66 I CB 1.206 39.228 38.000 0.038 0.000 1.336 66 I HN 0.751 nan 8.210 nan 0.000 0.467 67 C N 5.636 124.979 119.300 0.072 0.000 4.235 67 C HA -0.188 4.273 4.460 0.001 0.000 0.301 67 C C 1.571 176.663 174.990 0.170 0.000 1.409 67 C CA 0.735 59.809 59.018 0.094 0.000 2.024 67 C CB -2.203 25.582 27.740 0.075 0.000 1.286 67 C HN 1.308 nan 8.230 nan 0.000 0.746 68 G N -0.724 108.138 108.800 0.104 0.000 2.195 68 G HA2 -0.189 3.772 3.960 0.001 0.000 0.246 68 G HA3 -0.189 3.772 3.960 0.001 0.000 0.246 68 G C -0.120 174.736 174.900 -0.074 0.000 0.984 68 G CA 0.512 45.625 45.100 0.022 0.000 0.633 68 G HN 0.990 nan 8.290 nan 0.000 0.525 69 H N 1.043 120.114 119.070 0.002 0.000 2.466 69 H HA 0.610 5.167 4.556 0.001 0.000 0.338 69 H C 0.493 175.822 175.328 0.002 0.000 1.091 69 H CA 0.105 56.155 56.048 0.002 0.000 1.207 69 H CB 1.508 31.272 29.762 0.003 0.000 1.466 69 H HN 0.537 nan 8.280 nan 0.000 0.493 70 K N 1.721 122.167 120.400 0.077 0.000 2.276 70 K HA 0.639 4.960 4.320 0.001 0.000 0.283 70 K C -0.344 176.290 176.600 0.057 0.000 1.044 70 K CA -0.189 56.126 56.287 0.047 0.000 0.944 70 K CB 0.782 33.293 32.500 0.018 0.000 1.012 70 K HN 0.743 nan 8.250 nan 0.000 0.472 71 A N 1.647 124.493 122.820 0.043 0.000 2.423 71 A HA 0.911 5.232 4.320 0.001 0.000 0.304 71 A C -0.867 176.733 177.584 0.028 0.000 1.104 71 A CA -0.733 51.325 52.037 0.035 0.000 0.757 71 A CB 1.028 20.048 19.000 0.033 0.000 1.313 71 A HN 0.748 nan 8.150 nan 0.000 0.423 72 I N 1.159 121.745 120.570 0.027 0.000 2.529 72 I HA 0.621 4.792 4.170 0.001 0.000 0.284 72 I C 0.344 176.480 176.117 0.032 0.000 1.088 72 I CA -0.117 61.200 61.300 0.028 0.000 1.062 72 I CB 1.990 40.005 38.000 0.026 0.000 1.218 72 I HN 0.959 nan 8.210 nan 0.000 0.442 73 G N 3.139 111.961 108.800 0.037 0.000 2.490 73 G HA2 0.369 4.330 3.960 0.001 0.000 0.308 73 G HA3 0.369 4.330 3.960 0.001 0.000 0.308 73 G C -1.234 173.700 174.900 0.057 0.000 1.286 73 G CA -0.463 44.662 45.100 0.042 0.000 0.825 73 G HN 0.262 nan 8.290 nan 0.000 0.479 74 T N 0.565 115.154 114.554 0.058 0.000 2.814 74 T HA 0.489 4.840 4.350 0.001 0.000 0.297 74 T C -0.194 174.553 174.700 0.078 0.000 0.956 74 T CA 0.088 62.234 62.100 0.077 0.000 1.123 74 T CB 1.139 70.046 68.868 0.065 0.000 0.902 74 T HN 0.512 nan 8.240 nan 0.000 0.528 75 V N 5.431 125.414 119.914 0.115 0.000 2.487 75 V HA 0.444 4.564 4.120 0.001 0.000 0.298 75 V C -0.179 176.012 176.094 0.160 0.000 1.028 75 V CA -0.905 61.456 62.300 0.103 0.000 0.860 75 V CB 1.616 33.479 31.823 0.066 0.000 0.991 75 V HN 0.721 nan 8.190 nan 0.000 0.427 76 L N 5.015 126.302 121.223 0.105 0.000 2.309 76 L HA 0.730 5.071 4.340 0.001 0.000 0.282 76 L C -0.687 176.229 176.870 0.077 0.000 1.036 76 L CA -0.844 54.058 54.840 0.103 0.000 0.806 76 L CB 1.853 43.948 42.059 0.060 0.000 1.220 76 L HN 0.327 nan 8.230 nan 0.000 0.429 77 V N 1.755 121.719 119.914 0.082 0.000 2.487 77 V HA 0.943 5.063 4.120 0.001 0.000 0.298 77 V C 0.314 176.399 176.094 -0.014 0.000 1.028 77 V CA -0.230 62.086 62.300 0.027 0.000 0.860 77 V CB 1.279 33.128 31.823 0.043 0.000 0.991 77 V HN 1.028 nan 8.190 nan 0.000 0.427 78 G N 5.119 113.906 108.800 -0.022 0.000 2.341 78 G HA2 0.447 4.408 3.960 0.001 0.000 0.299 78 G HA3 0.447 4.408 3.960 0.001 0.000 0.299 78 G C -3.203 171.685 174.900 -0.020 0.000 1.274 78 G CA -0.520 44.565 45.100 -0.025 0.000 0.853 78 G HN 0.398 nan 8.290 nan 0.000 0.493 79 P HA 0.220 nan 4.420 nan 0.000 0.225 79 P C 0.143 177.434 177.300 -0.014 0.000 1.813 79 P CA 0.229 63.321 63.100 -0.013 0.000 1.013 79 P CB 0.074 31.769 31.700 -0.008 0.000 1.961 80 T N 2.337 116.880 114.554 -0.017 0.000 2.910 80 T HA 0.233 4.584 4.350 0.001 0.000 0.293 80 T C -1.058 173.630 174.700 -0.019 0.000 1.015 80 T CA -2.005 60.083 62.100 -0.020 0.000 1.094 80 T CB 0.588 69.444 68.868 -0.020 0.000 0.968 80 T HN 0.067 nan 8.240 nan 0.000 0.521 81 P HA 0.034 nan 4.420 nan 0.000 0.218 81 P C 0.396 177.686 177.300 -0.016 0.000 1.148 81 P CA 0.660 63.750 63.100 -0.017 0.000 0.822 81 P CB 0.255 31.944 31.700 -0.019 0.000 0.784 82 V N -0.774 119.129 119.914 -0.018 0.000 3.188 82 V HA 0.318 4.439 4.120 0.001 0.000 0.305 82 V C -1.255 174.829 176.094 -0.017 0.000 1.232 82 V CA -1.141 61.149 62.300 -0.016 0.000 1.043 82 V CB 2.222 34.036 31.823 -0.015 0.000 1.068 82 V HN -0.183 nan 8.190 nan 0.000 0.439 83 N N 4.193 122.883 118.700 -0.016 0.000 2.468 83 N HA 0.335 5.076 4.740 0.001 0.000 0.265 83 N C -0.408 175.093 175.510 -0.015 0.000 1.199 83 N CA 0.328 53.368 53.050 -0.016 0.000 0.928 83 N CB 0.447 38.923 38.487 -0.017 0.000 1.059 83 N HN 0.696 nan 8.380 nan 0.000 0.467 84 I N -0.699 119.862 120.570 -0.014 0.000 2.465 84 I HA 0.467 4.637 4.170 0.001 0.000 0.291 84 I C -0.732 175.379 176.117 -0.011 0.000 1.014 84 I CA -0.967 60.325 61.300 -0.014 0.000 1.093 84 I CB 1.685 39.674 38.000 -0.018 0.000 1.267 84 I HN 0.037 nan 8.210 nan 0.000 0.431 85 I N 5.475 126.039 120.570 -0.011 0.000 2.304 85 I HA 0.463 4.634 4.170 0.001 0.000 0.291 85 I C 0.936 177.048 176.117 -0.009 0.000 1.018 85 I CA 0.115 61.411 61.300 -0.008 0.000 1.260 85 I CB 0.608 38.603 38.000 -0.007 0.000 1.390 85 I HN 0.869 nan 8.210 nan 0.000 0.475 86 G N 5.721 114.518 108.800 -0.005 0.000 2.557 86 G HA2 0.412 4.372 3.960 0.001 0.000 0.302 86 G HA3 0.412 4.372 3.960 0.001 0.000 0.302 86 G C 0.854 175.751 174.900 -0.004 0.000 1.311 86 G CA -0.551 44.545 45.100 -0.007 0.000 1.030 86 G HN 0.561 nan 8.290 nan 0.000 0.509 87 R N 0.105 120.603 120.500 -0.004 0.000 2.120 87 R HA -0.135 4.206 4.340 0.001 0.000 0.234 87 R C 2.419 178.720 176.300 0.002 0.000 1.123 87 R CA 1.425 57.523 56.100 -0.003 0.000 0.975 87 R CB -0.176 30.123 30.300 -0.002 0.000 0.866 87 R HN 0.715 nan 8.270 nan 0.000 0.446 88 N N 1.321 120.025 118.700 0.006 0.000 2.205 88 N HA -0.202 4.539 4.740 0.001 0.000 0.186 88 N C 1.506 177.023 175.510 0.012 0.000 1.015 88 N CA 1.526 54.584 53.050 0.012 0.000 0.862 88 N CB -0.231 38.267 38.487 0.017 0.000 0.986 88 N HN 0.310 nan 8.380 nan 0.000 0.429 89 L N -0.304 120.925 121.223 0.010 0.000 2.425 89 L HA 0.216 4.557 4.340 0.001 0.000 0.215 89 L C 2.434 179.305 176.870 0.002 0.000 1.065 89 L CA 0.000 54.847 54.840 0.010 0.000 0.842 89 L CB -0.179 41.888 42.059 0.012 0.000 1.033 89 L HN -0.024 nan 8.230 nan 0.000 0.474 90 L N 0.354 121.574 121.223 -0.005 0.000 2.079 90 L HA -0.191 4.150 4.340 0.001 0.000 0.210 90 L C 2.844 179.705 176.870 -0.016 0.000 1.081 90 L CA 1.979 56.809 54.840 -0.017 0.000 0.752 90 L CB -1.085 40.962 42.059 -0.019 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.319 111.231 114.554 -0.006 0.000 2.788 91 T HA -0.222 4.128 4.350 0.001 0.000 0.268 91 T C 1.782 176.483 174.700 0.002 0.000 1.044 91 T CA 1.001 63.099 62.100 -0.003 0.000 1.139 91 T CB -0.314 68.555 68.868 0.002 0.000 0.867 91 T HN 0.380 nan 8.240 nan 0.000 0.454 92 Q N 1.042 120.847 119.800 0.008 0.000 2.124 92 Q HA 0.022 4.363 4.340 0.001 0.000 0.202 92 Q C 2.388 178.403 176.000 0.026 0.000 0.977 92 Q CA 1.556 57.370 55.803 0.019 0.000 0.850 92 Q CB -0.463 28.289 28.738 0.024 0.000 0.901 92 Q HN 0.856 nan 8.270 nan 0.000 0.429 93 I N -3.925 116.651 120.570 0.010 0.000 3.812 93 I HA 0.346 4.517 4.170 0.001 0.000 0.320 93 I C 0.777 176.862 176.117 -0.055 0.000 1.276 93 I CA 0.539 61.840 61.300 0.002 0.000 1.164 93 I CB -0.017 37.964 38.000 -0.032 0.000 1.009 93 I HN 0.162 nan 8.210 nan 0.000 0.431 94 G N 1.326 110.108 108.800 -0.030 0.000 2.137 94 G HA2 -0.293 3.667 3.960 0.001 0.000 0.237 94 G HA3 -0.293 3.667 3.960 0.001 0.000 0.237 94 G C 0.211 175.078 174.900 -0.055 0.000 1.002 94 G CA 0.040 45.121 45.100 -0.031 0.000 0.702 94 G HN 0.567 nan 8.290 nan 0.000 0.515 95 C N 2.189 121.452 119.300 -0.061 0.000 2.576 95 C HA 0.750 5.211 4.460 0.001 0.000 0.401 95 C C 1.221 176.191 174.990 -0.033 0.000 1.314 95 C CA 0.810 59.792 59.018 -0.059 0.000 1.855 95 C CB -0.641 27.064 27.740 -0.059 0.000 2.537 95 C HN 1.026 nan 8.230 nan 0.000 0.578 96 T N 4.530 119.068 114.554 -0.027 0.000 2.906 96 T HA 0.638 4.989 4.350 0.001 0.000 0.295 96 T C -0.820 173.880 174.700 -0.001 0.000 1.075 96 T CA -0.815 61.277 62.100 -0.013 0.000 1.005 96 T CB 1.021 69.879 68.868 -0.017 0.000 1.136 96 T HN 0.557 nan 8.240 nan 0.000 0.498 97 L N 2.106 123.340 121.223 0.019 0.000 2.307 97 L HA 0.563 4.903 4.340 0.001 0.000 0.282 97 L C 0.127 177.037 176.870 0.066 0.000 1.051 97 L CA -0.815 54.059 54.840 0.057 0.000 0.804 97 L CB 0.997 43.113 42.059 0.095 0.000 1.197 97 L HN 0.682 nan 8.230 nan 0.000 0.431 98 N N 3.455 122.215 118.700 0.098 0.000 2.310 98 N HA 0.639 5.379 4.740 0.001 0.000 0.292 98 N C -1.250 174.369 175.510 0.182 0.000 1.049 98 N CA -0.340 52.735 53.050 0.042 0.000 0.849 98 N CB 2.805 41.294 38.487 0.003 0.000 1.532 98 N HN 0.401 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.938 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574