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 3ekw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.616 120.426 119.800 0.018 0.000 2.293 2 Q HA 0.690 5.039 4.340 0.014 0.000 0.261 2 Q C -1.068 174.944 176.000 0.020 0.000 0.960 2 Q CA -0.653 55.159 55.803 0.015 0.000 0.882 2 Q CB 1.014 29.766 28.738 0.023 0.000 1.275 2 Q HN 0.380 nan 8.270 nan 0.000 0.445 3 I N 3.755 124.331 120.570 0.010 0.000 2.418 3 I HA 0.277 4.455 4.170 0.014 0.000 0.287 3 I C 0.343 176.460 176.117 0.001 0.000 1.008 3 I CA -0.707 60.600 61.300 0.012 0.000 1.104 3 I CB 1.926 39.926 38.000 0.001 0.000 1.264 3 I HN 0.714 nan 8.210 nan 0.000 0.438 4 T N 3.431 117.998 114.554 0.021 0.000 2.824 4 T HA 0.523 4.881 4.350 0.014 0.000 0.277 4 T C 0.408 175.058 174.700 -0.083 0.000 0.975 4 T CA -0.554 61.531 62.100 -0.026 0.000 0.966 4 T CB 1.352 70.280 68.868 0.101 0.000 1.054 4 T HN 0.494 nan 8.240 nan 0.000 0.533 5 L N -0.677 120.384 121.223 -0.271 0.000 3.122 5 L HA 0.336 4.684 4.340 0.014 0.000 0.274 5 L C 1.146 177.867 176.870 -0.248 0.000 1.222 5 L CA -0.573 54.121 54.840 -0.242 0.000 1.028 5 L CB -0.093 41.805 42.059 -0.267 0.000 1.386 5 L HN 0.756 nan 8.230 nan 0.000 0.578 6 W N 1.647 122.941 121.300 -0.010 0.000 2.363 6 W HA -0.108 4.550 4.660 -0.004 0.000 0.296 6 W C 1.593 178.106 176.519 -0.010 0.000 1.212 6 W CA 0.928 58.267 57.345 -0.010 0.000 1.260 6 W CB -0.089 29.367 29.460 -0.007 0.000 1.131 6 W HN 0.065 nan 8.180 nan 0.000 0.530 7 K N 0.843 121.357 120.400 0.190 0.000 2.306 7 K HA 0.551 4.880 4.320 0.014 0.000 0.236 7 K C -0.247 176.380 176.600 0.046 0.000 1.013 7 K CA -1.086 55.263 56.287 0.103 0.000 0.857 7 K CB 0.299 32.856 32.500 0.096 0.000 1.214 7 K HN -0.035 nan 8.250 nan 0.000 0.449 8 R N 1.912 122.429 120.500 0.028 0.000 2.538 8 R HA 0.084 4.432 4.340 0.014 0.000 0.282 8 R C -1.935 174.370 176.300 0.009 0.000 1.009 8 R CA -1.154 54.951 56.100 0.008 0.000 1.063 8 R CB 0.416 30.719 30.300 0.006 0.000 0.945 8 R HN 0.487 nan 8.270 nan 0.000 0.414 9 P HA 0.062 nan 4.420 nan 0.000 0.237 9 P C -0.575 176.725 177.300 -0.000 0.000 1.788 9 P CA 0.339 63.437 63.100 -0.003 0.000 1.061 9 P CB -0.088 31.602 31.700 -0.016 0.000 1.967 10 I N 2.753 123.327 120.570 0.006 0.000 2.353 10 I HA 0.290 4.469 4.170 0.014 0.000 0.293 10 I C 0.815 176.938 176.117 0.009 0.000 0.992 10 I CA -0.855 60.449 61.300 0.006 0.000 1.268 10 I CB 1.798 39.802 38.000 0.007 0.000 1.387 10 I HN 0.056 nan 8.210 nan 0.000 0.478 11 V N 1.506 121.425 119.914 0.008 0.000 3.102 11 V HA 0.599 4.728 4.120 0.014 0.000 0.312 11 V C -0.105 175.996 176.094 0.011 0.000 1.135 11 V CA -0.609 61.698 62.300 0.013 0.000 1.022 11 V CB 1.735 33.567 31.823 0.015 0.000 1.056 11 V HN 0.634 nan 8.190 nan 0.000 0.436 12 T N 4.431 118.994 114.554 0.014 0.000 2.869 12 T HA 0.652 5.010 4.350 0.014 0.000 0.295 12 T C 0.038 174.747 174.700 0.014 0.000 0.987 12 T CA 0.173 62.280 62.100 0.011 0.000 1.109 12 T CB 0.457 69.331 68.868 0.011 0.000 0.932 12 T HN 0.938 nan 8.240 nan 0.000 0.518 13 I N 0.093 120.667 120.570 0.008 0.000 2.846 13 I HA 0.803 4.981 4.170 0.014 0.000 0.307 13 I C -0.442 175.676 176.117 0.002 0.000 1.053 13 I CA -1.493 59.812 61.300 0.008 0.000 1.050 13 I CB 2.214 40.217 38.000 0.005 0.000 1.239 13 I HN 0.396 nan 8.210 nan 0.000 0.439 14 R N 4.458 124.960 120.500 0.002 0.000 2.513 14 R HA 0.767 5.115 4.340 0.014 0.000 0.301 14 R C -1.827 174.467 176.300 -0.008 0.000 0.968 14 R CA -0.663 55.434 56.100 -0.004 0.000 0.872 14 R CB 1.912 32.211 30.300 -0.002 0.000 1.177 14 R HN 0.910 nan 8.270 nan 0.000 0.444 15 I N 3.219 123.778 120.570 -0.018 0.000 2.610 15 I HA 0.360 4.538 4.170 0.014 0.000 0.289 15 I C 0.410 176.506 176.117 -0.035 0.000 1.163 15 I CA 0.046 61.330 61.300 -0.027 0.000 1.044 15 I CB 1.940 39.918 38.000 -0.035 0.000 1.251 15 I HN 0.887 nan 8.210 nan 0.000 0.424 16 G N 4.678 113.458 108.800 -0.034 0.000 2.296 16 G HA2 -0.162 3.807 3.960 0.014 0.000 0.282 16 G HA3 -0.162 3.807 3.960 0.014 0.000 0.282 16 G C 1.075 175.959 174.900 -0.026 0.000 1.014 16 G CA 0.589 45.668 45.100 -0.035 0.000 0.812 16 G HN 2.116 nan 8.290 nan 0.000 0.508 17 G N -2.417 106.371 108.800 -0.020 0.000 2.184 17 G HA2 -0.214 3.754 3.960 0.014 0.000 0.264 17 G HA3 -0.214 3.754 3.960 0.014 0.000 0.264 17 G C 0.237 175.128 174.900 -0.016 0.000 0.975 17 G CA 1.033 46.124 45.100 -0.016 0.000 0.642 17 G HN 1.190 nan 8.290 nan 0.000 0.536 18 Q N -0.095 119.692 119.800 -0.021 0.000 2.256 18 Q HA 0.673 5.021 4.340 0.014 0.000 0.257 18 Q C 0.330 176.320 176.000 -0.017 0.000 0.936 18 Q CA -0.453 55.338 55.803 -0.021 0.000 0.903 18 Q CB 1.833 30.554 28.738 -0.029 0.000 1.263 18 Q HN 0.431 nan 8.270 nan 0.000 0.440 19 L N 2.327 123.542 121.223 -0.013 0.000 2.289 19 L HA 0.508 4.857 4.340 0.014 0.000 0.285 19 L C 0.195 177.059 176.870 -0.011 0.000 1.049 19 L CA -0.293 54.541 54.840 -0.010 0.000 0.804 19 L CB 0.857 42.912 42.059 -0.006 0.000 1.195 19 L HN 0.379 nan 8.230 nan 0.000 0.428 20 K N 2.220 122.614 120.400 -0.009 0.000 2.509 20 K HA 0.506 4.834 4.320 0.014 0.000 0.266 20 K C -1.322 175.275 176.600 -0.005 0.000 0.987 20 K CA -1.062 55.219 56.287 -0.009 0.000 0.868 20 K CB 2.385 34.876 32.500 -0.014 0.000 1.421 20 K HN 0.298 nan 8.250 nan 0.000 0.444 21 E N 0.848 121.046 120.200 -0.004 0.000 2.175 21 E HA 0.595 4.953 4.350 0.014 0.000 0.278 21 E C -1.107 175.491 176.600 -0.003 0.000 0.969 21 E CA -0.601 55.798 56.400 -0.001 0.000 0.796 21 E CB 1.946 31.646 29.700 -0.000 0.000 1.104 21 E HN 0.667 nan 8.360 nan 0.000 0.395 22 A N 2.484 125.303 122.820 -0.001 0.000 2.539 22 A HA 0.557 4.885 4.320 0.014 0.000 0.296 22 A C -1.381 176.201 177.584 -0.003 0.000 1.073 22 A CA -0.750 51.285 52.037 -0.003 0.000 0.700 22 A CB 1.218 20.216 19.000 -0.003 0.000 1.296 22 A HN 0.442 nan 8.150 nan 0.000 0.405 23 L N 1.792 123.012 121.223 -0.006 0.000 2.265 23 L HA 0.502 4.850 4.340 0.014 0.000 0.288 23 L C -0.636 176.227 176.870 -0.011 0.000 1.058 23 L CA -0.151 54.684 54.840 -0.008 0.000 0.809 23 L CB 0.429 42.482 42.059 -0.010 0.000 1.179 23 L HN 0.575 nan 8.230 nan 0.000 0.429 24 L N 5.219 126.434 121.223 -0.012 0.000 2.385 24 L HA 0.239 4.587 4.340 0.014 0.000 0.281 24 L C -0.340 176.518 176.870 -0.021 0.000 1.106 24 L CA 0.077 54.907 54.840 -0.016 0.000 0.856 24 L CB 0.183 42.230 42.059 -0.019 0.000 1.186 24 L HN 0.601 nan 8.230 nan 0.000 0.453 25 D N 1.884 122.272 120.400 -0.020 0.000 2.408 25 D HA 0.097 4.745 4.640 0.014 0.000 0.261 25 D C 1.170 177.457 176.300 -0.022 0.000 1.190 25 D CA -0.370 53.617 54.000 -0.022 0.000 0.910 25 D CB 1.277 42.065 40.800 -0.020 0.000 1.097 25 D HN 0.573 nan 8.370 nan 0.000 0.522 26 T N -0.565 113.974 114.554 -0.025 0.000 3.007 26 T HA 0.015 4.373 4.350 0.014 0.000 0.270 26 T C 1.677 176.364 174.700 -0.022 0.000 1.107 26 T CA 0.675 62.762 62.100 -0.021 0.000 1.118 26 T CB 0.060 68.916 68.868 -0.021 0.000 0.889 26 T HN 0.278 nan 8.240 nan 0.000 0.506 27 G N 0.550 109.334 108.800 -0.026 0.000 3.088 27 G HA2 0.518 4.486 3.960 0.014 0.000 0.212 27 G HA3 0.518 4.486 3.960 0.014 0.000 0.212 27 G C 0.313 175.197 174.900 -0.027 0.000 1.173 27 G CA -0.011 45.072 45.100 -0.028 0.000 0.779 27 G HN 0.820 nan 8.290 nan 0.000 0.540 28 A N 0.141 122.947 122.820 -0.023 0.000 2.304 28 A HA 0.560 4.888 4.320 0.014 0.000 0.314 28 A C 0.462 178.037 177.584 -0.016 0.000 1.187 28 A CA -0.499 51.525 52.037 -0.021 0.000 0.810 28 A CB 1.138 20.127 19.000 -0.019 0.000 1.183 28 A HN 0.013 nan 8.150 nan 0.000 0.487 29 D N 0.821 121.211 120.400 -0.016 0.000 2.144 29 D HA -0.040 4.608 4.640 0.014 0.000 0.199 29 D C 0.030 176.328 176.300 -0.003 0.000 0.984 29 D CA 1.701 55.696 54.000 -0.009 0.000 0.834 29 D CB 0.268 41.062 40.800 -0.010 0.000 0.955 29 D HN 0.617 nan 8.370 nan 0.000 0.465 30 D N -1.053 119.345 120.400 -0.003 0.000 2.374 30 D HA 0.291 4.939 4.640 0.014 0.000 0.239 30 D C -0.412 175.891 176.300 0.005 0.000 0.991 30 D CA -0.337 53.667 54.000 0.006 0.000 0.960 30 D CB 1.561 42.366 40.800 0.009 0.000 1.284 30 D HN -0.262 nan 8.370 nan 0.000 0.512 31 T N 0.486 115.048 114.554 0.013 0.000 2.767 31 T HA 0.484 4.843 4.350 0.014 0.000 0.284 31 T C -0.269 174.441 174.700 0.016 0.000 0.973 31 T CA -0.488 61.619 62.100 0.012 0.000 0.996 31 T CB 0.871 69.748 68.868 0.016 0.000 0.927 31 T HN 0.036 nan 8.240 nan 0.000 0.456 32 V N 5.446 125.364 119.914 0.008 0.000 2.482 32 V HA 0.503 4.631 4.120 0.014 0.000 0.295 32 V C -0.431 175.663 176.094 -0.000 0.000 1.026 32 V CA -0.855 61.449 62.300 0.007 0.000 0.856 32 V CB 1.393 33.217 31.823 0.001 0.000 1.001 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 2.701 123.923 121.223 -0.002 0.000 2.333 33 L HA 0.616 4.964 4.340 0.014 0.000 0.269 33 L C 0.441 177.299 176.870 -0.019 0.000 1.010 33 L CA -0.851 53.981 54.840 -0.013 0.000 0.818 33 L CB 2.174 44.220 42.059 -0.022 0.000 1.306 33 L HN 0.580 nan 8.230 nan 0.000 0.430 34 E N 0.512 120.698 120.200 -0.023 0.000 2.438 34 E HA -0.043 4.315 4.350 0.014 0.000 0.261 34 E C -0.382 176.195 176.600 -0.038 0.000 1.103 34 E CA -0.157 56.228 56.400 -0.026 0.000 0.959 34 E CB 0.400 30.086 29.700 -0.023 0.000 0.958 34 E HN 0.338 nan 8.360 nan 0.000 0.447 35 E N 2.057 122.233 120.200 -0.041 0.000 2.765 35 E HA -0.066 4.292 4.350 0.014 0.000 0.256 35 E C -0.696 175.867 176.600 -0.061 0.000 0.935 35 E CA 0.995 57.362 56.400 -0.055 0.000 0.954 35 E CB 0.025 29.696 29.700 -0.048 0.000 0.908 35 E HN 0.433 nan 8.360 nan 0.000 0.500 36 M N 1.633 121.182 119.600 -0.084 0.000 2.790 36 M HA 0.406 4.894 4.480 0.014 0.000 0.272 36 M C -1.489 174.732 176.300 -0.133 0.000 1.168 36 M CA -0.834 54.409 55.300 -0.095 0.000 0.829 36 M CB 1.444 33.984 32.600 -0.100 0.000 1.675 36 M HN 0.169 nan 8.290 nan 0.000 0.505 37 N N 1.161 119.788 118.700 -0.121 0.000 2.422 37 N HA 0.714 5.462 4.740 0.014 0.000 0.266 37 N C -1.545 173.838 175.510 -0.212 0.000 1.007 37 N CA -0.462 52.511 53.050 -0.128 0.000 0.941 37 N CB 1.501 39.956 38.487 -0.054 0.000 1.115 37 N HN 0.423 nan 8.380 nan 0.000 0.492 38 L N 2.709 123.694 121.223 -0.396 0.000 2.323 38 L HA 0.656 5.004 4.340 0.014 0.000 0.265 38 L C -2.157 174.559 176.870 -0.255 0.000 1.012 38 L CA -2.106 52.422 54.840 -0.520 0.000 0.820 38 L CB 1.904 43.303 42.059 -1.099 0.000 1.334 38 L HN 0.334 nan 8.230 nan 0.000 0.427 39 P HA 0.404 nan 4.420 nan 0.000 0.278 39 P C -0.023 177.427 177.300 0.250 0.000 1.238 39 P CA 0.165 63.316 63.100 0.083 0.000 0.794 39 P CB 1.044 32.771 31.700 0.045 0.000 0.955 40 G N -0.617 108.333 108.800 0.250 0.000 2.660 40 G HA2 0.153 4.121 3.960 0.014 0.000 0.215 40 G HA3 0.153 4.121 3.960 0.014 0.000 0.215 40 G C -0.204 174.857 174.900 0.269 0.000 1.345 40 G CA -0.330 44.902 45.100 0.221 0.000 0.877 40 G HN 0.682 nan 8.290 nan 0.000 0.549 41 K N 0.031 120.503 120.400 0.120 0.000 2.504 41 K HA 0.457 4.785 4.320 0.014 0.000 0.278 41 K C 0.605 177.212 176.600 0.013 0.000 1.025 41 K CA 1.431 57.713 56.287 -0.008 0.000 1.093 41 K CB -0.323 32.159 32.500 -0.030 0.000 0.873 41 K HN 1.870 nan 8.250 nan 0.000 0.483 42 W N -1.534 119.631 121.300 -0.226 0.000 2.950 42 W HA 0.738 5.406 4.660 0.014 0.000 0.340 42 W C -0.356 176.006 176.519 -0.261 0.000 1.139 42 W CA -0.795 56.264 57.345 -0.476 0.000 1.188 42 W CB 0.731 29.561 29.460 -1.051 0.000 1.426 42 W HN 0.770 nan 8.180 nan 0.000 0.531 43 K N 2.291 122.730 120.400 0.065 0.000 2.292 43 K HA 0.640 4.969 4.320 0.014 0.000 0.257 43 K C -3.032 173.709 176.600 0.235 0.000 0.940 43 K CA -1.749 54.562 56.287 0.040 0.000 0.811 43 K CB 0.978 33.476 32.500 -0.004 0.000 1.120 43 K HN 0.294 nan 8.250 nan 0.000 0.428 44 P HA 0.233 nan 4.420 nan 0.000 0.268 44 P C -0.824 176.548 177.300 0.120 0.000 1.204 44 P CA -0.139 63.103 63.100 0.237 0.000 0.768 44 P CB 0.661 32.483 31.700 0.204 0.000 0.842 45 K N 2.583 123.044 120.400 0.102 0.000 2.502 45 K HA 0.550 4.879 4.320 0.014 0.000 0.257 45 K C -1.226 175.433 176.600 0.098 0.000 0.938 45 K CA -0.770 55.568 56.287 0.084 0.000 0.819 45 K CB 1.294 33.837 32.500 0.071 0.000 1.333 45 K HN 0.291 nan 8.250 nan 0.000 0.434 46 M N 5.210 124.885 119.600 0.126 0.000 2.294 46 M HA 0.442 4.930 4.480 0.014 0.000 0.335 46 M C -0.069 176.361 176.300 0.217 0.000 1.079 46 M CA -0.762 54.665 55.300 0.212 0.000 0.982 46 M CB 0.695 33.457 32.600 0.269 0.000 1.651 46 M HN 0.598 nan 8.290 nan 0.000 0.437 47 I N 0.431 121.092 120.570 0.152 0.000 2.957 47 I HA 0.969 5.148 4.170 0.014 0.000 0.310 47 I C -1.029 174.969 176.117 -0.197 0.000 1.063 47 I CA -1.135 60.165 61.300 0.001 0.000 1.033 47 I CB 2.365 40.361 38.000 -0.007 0.000 1.230 47 I HN 0.380 nan 8.210 nan 0.000 0.447 48 V N 2.079 121.786 119.914 -0.344 0.000 2.841 48 V HA 0.963 5.091 4.120 0.014 0.000 0.310 48 V C 0.222 176.139 176.094 -0.295 0.000 1.090 48 V CA -0.023 61.934 62.300 -0.572 0.000 0.930 48 V CB 0.947 32.229 31.823 -0.901 0.000 1.014 48 V HN 1.232 nan 8.190 nan 0.000 0.425 49 G N 2.036 110.695 108.800 -0.235 0.000 2.772 49 G HA2 0.578 4.546 3.960 0.014 0.000 0.284 49 G HA3 0.578 4.546 3.960 0.014 0.000 0.284 49 G C -0.950 173.885 174.900 -0.109 0.000 1.217 49 G CA -0.907 44.108 45.100 -0.140 0.000 0.831 49 G HN 0.582 nan 8.290 nan 0.000 0.523 50 I N 1.774 122.302 120.570 -0.070 0.000 2.648 50 I HA 0.284 4.462 4.170 0.014 0.000 0.284 50 I C 1.628 177.722 176.117 -0.039 0.000 1.153 50 I CA 1.932 63.203 61.300 -0.048 0.000 1.426 50 I CB 0.679 38.658 38.000 -0.036 0.000 1.381 50 I HN 1.258 nan 8.210 nan 0.000 0.571 51 G N 3.934 112.719 108.800 -0.025 0.000 2.199 51 G HA2 -0.108 3.860 3.960 0.014 0.000 0.254 51 G HA3 -0.108 3.860 3.960 0.014 0.000 0.254 51 G C 0.607 175.507 174.900 0.001 0.000 0.982 51 G CA 0.110 45.205 45.100 -0.009 0.000 0.632 51 G HN 1.562 nan 8.290 nan 0.000 0.529 52 G N -1.234 107.550 108.800 -0.027 0.000 2.418 52 G HA2 0.243 4.212 3.960 0.014 0.000 0.206 52 G HA3 0.243 4.212 3.960 0.014 0.000 0.206 52 G C -0.232 174.629 174.900 -0.065 0.000 1.202 52 G CA -0.133 44.964 45.100 -0.005 0.000 1.061 52 G HN 1.120 nan 8.290 nan 0.000 0.563 53 F N -0.115 119.836 119.950 0.002 0.000 2.379 53 F HA 0.674 5.210 4.527 0.015 0.000 0.332 53 F C 0.835 176.637 175.800 0.003 0.000 1.096 53 F CA 0.059 58.061 58.000 0.003 0.000 1.105 53 F CB 1.923 40.926 39.000 0.005 0.000 1.189 53 F HN 0.440 nan 8.300 nan 0.000 0.515 54 V N 3.870 123.897 119.914 0.187 0.000 2.841 54 V HA 0.385 4.514 4.120 0.014 0.000 0.310 54 V C -1.038 175.131 176.094 0.125 0.000 1.090 54 V CA -0.984 61.387 62.300 0.118 0.000 0.930 54 V CB 1.982 33.835 31.823 0.050 0.000 1.014 54 V HN 0.728 nan 8.190 nan 0.000 0.425 55 K N 4.659 125.113 120.400 0.089 0.000 2.258 55 K HA 0.695 5.023 4.320 0.014 0.000 0.284 55 K C -0.693 175.931 176.600 0.041 0.000 1.051 55 K CA -0.324 56.006 56.287 0.073 0.000 0.923 55 K CB 1.306 33.840 32.500 0.057 0.000 1.046 55 K HN 0.739 nan 8.250 nan 0.000 0.474 56 V N 0.816 120.754 119.914 0.041 0.000 3.158 56 V HA 0.648 4.776 4.120 0.014 0.000 0.311 56 V C -1.031 175.061 176.094 -0.003 0.000 1.181 56 V CA -1.268 61.036 62.300 0.008 0.000 1.054 56 V CB 1.864 33.699 31.823 0.021 0.000 1.085 56 V HN 0.743 nan 8.190 nan 0.000 0.446 57 R N 1.185 121.646 120.500 -0.064 0.000 2.445 57 R HA 0.539 4.887 4.340 0.014 0.000 0.308 57 R C -0.954 175.310 176.300 -0.060 0.000 0.961 57 R CA -0.506 55.519 56.100 -0.124 0.000 0.862 57 R CB 2.159 32.123 30.300 -0.560 0.000 1.144 57 R HN 0.909 nan 8.270 nan 0.000 0.447 58 Q N 3.119 122.896 119.800 -0.038 0.000 2.314 58 Q HA 0.258 4.607 4.340 0.014 0.000 0.259 58 Q C -1.519 174.393 176.000 -0.147 0.000 0.951 58 Q CA -0.483 55.312 55.803 -0.013 0.000 0.909 58 Q CB 0.859 29.615 28.738 0.031 0.000 1.236 58 Q HN 0.530 nan 8.270 nan 0.000 0.444 59 Y N 2.400 122.762 120.300 0.102 0.000 2.341 59 Y HA 0.347 4.905 4.550 0.014 0.000 0.338 59 Y C -0.320 175.620 175.900 0.068 0.000 0.965 59 Y CA -0.811 57.350 58.100 0.103 0.000 1.108 59 Y CB 1.624 40.129 38.460 0.075 0.000 1.180 59 Y HN 0.596 nan 8.280 nan 0.000 0.458 60 D N 2.583 123.098 120.400 0.191 0.000 2.268 60 D HA 0.175 4.823 4.640 0.014 0.000 0.249 60 D C -0.317 176.049 176.300 0.111 0.000 1.008 60 D CA -0.302 53.771 54.000 0.120 0.000 0.939 60 D CB 1.313 42.160 40.800 0.078 0.000 1.170 60 D HN 0.478 nan 8.370 nan 0.000 0.468 61 Q N 0.168 120.014 119.800 0.078 0.000 2.451 61 Q HA -0.164 4.184 4.340 0.014 0.000 0.305 61 Q C -0.584 175.452 176.000 0.060 0.000 1.345 61 Q CA 0.662 56.502 55.803 0.060 0.000 0.854 61 Q CB -1.193 27.576 28.738 0.053 0.000 1.162 61 Q HN 0.427 nan 8.270 nan 0.000 0.440 62 I N 1.441 122.048 120.570 0.061 0.000 2.315 62 I HA 0.269 4.447 4.170 0.014 0.000 0.291 62 I C -1.878 174.255 176.117 0.025 0.000 1.006 62 I CA -2.302 59.023 61.300 0.041 0.000 1.265 62 I CB 1.010 39.033 38.000 0.037 0.000 1.387 62 I HN -0.138 nan 8.210 nan 0.000 0.475 63 P HA 0.379 nan 4.420 nan 0.000 0.276 63 P C -0.523 176.781 177.300 0.006 0.000 1.230 63 P CA -0.088 63.020 63.100 0.013 0.000 0.776 63 P CB 1.066 32.772 31.700 0.009 0.000 0.888 64 I N 0.852 121.429 120.570 0.011 0.000 2.644 64 I HA 0.332 4.510 4.170 0.014 0.000 0.291 64 I C -1.147 174.981 176.117 0.019 0.000 1.180 64 I CA -0.820 60.485 61.300 0.009 0.000 1.040 64 I CB 2.115 40.120 38.000 0.008 0.000 1.255 64 I HN 0.190 nan 8.210 nan 0.000 0.422 65 E N 7.327 127.537 120.200 0.017 0.000 2.151 65 E HA 0.553 4.911 4.350 0.014 0.000 0.275 65 E C -1.418 175.204 176.600 0.037 0.000 0.936 65 E CA -0.721 55.697 56.400 0.029 0.000 0.777 65 E CB 1.587 31.296 29.700 0.016 0.000 1.108 65 E HN 0.543 nan 8.360 nan 0.000 0.401 66 I N 4.376 124.985 120.570 0.064 0.000 2.390 66 I HA 0.172 4.350 4.170 0.014 0.000 0.283 66 I C -0.189 175.993 176.117 0.108 0.000 1.016 66 I CA -0.664 60.675 61.300 0.063 0.000 1.151 66 I CB 1.177 39.205 38.000 0.047 0.000 1.293 66 I HN 0.739 nan 8.210 nan 0.000 0.458 67 C N 5.077 124.427 119.300 0.084 0.000 4.268 67 C HA -0.166 4.302 4.460 0.014 0.000 0.299 67 C C 1.625 176.696 174.990 0.136 0.000 1.429 67 C CA 0.650 59.735 59.018 0.112 0.000 2.018 67 C CB -2.534 25.288 27.740 0.136 0.000 1.277 67 C HN 1.311 nan 8.230 nan 0.000 0.767 68 G N -0.942 107.893 108.800 0.058 0.000 2.162 68 G HA2 -0.246 3.723 3.960 0.014 0.000 0.260 68 G HA3 -0.246 3.723 3.960 0.014 0.000 0.260 68 G C -0.138 174.682 174.900 -0.133 0.000 0.976 68 G CA 0.588 45.667 45.100 -0.035 0.000 0.655 68 G HN 0.888 nan 8.290 nan 0.000 0.533 69 H N 0.651 119.723 119.070 0.002 0.000 2.476 69 H HA 0.354 4.919 4.556 0.015 0.000 0.328 69 H C 0.235 175.565 175.328 0.002 0.000 1.073 69 H CA -0.399 55.651 56.048 0.003 0.000 1.229 69 H CB 1.124 30.888 29.762 0.003 0.000 1.432 69 H HN 0.220 nan 8.280 nan 0.000 0.477 70 K N 1.804 122.252 120.400 0.080 0.000 2.205 70 K HA 0.580 4.908 4.320 0.014 0.000 0.279 70 K C -0.413 176.221 176.600 0.057 0.000 1.027 70 K CA -0.482 55.836 56.287 0.050 0.000 0.932 70 K CB 1.403 33.916 32.500 0.022 0.000 1.032 70 K HN 0.582 nan 8.250 nan 0.000 0.466 71 A N 3.194 126.039 122.820 0.042 0.000 2.469 71 A HA 0.757 5.085 4.320 0.014 0.000 0.299 71 A C -1.020 176.581 177.584 0.028 0.000 1.098 71 A CA -0.849 51.209 52.037 0.035 0.000 0.737 71 A CB 0.954 19.974 19.000 0.033 0.000 1.312 71 A HN 0.692 nan 8.150 nan 0.000 0.414 72 I N 1.219 121.805 120.570 0.027 0.000 2.497 72 I HA 0.622 4.800 4.170 0.014 0.000 0.284 72 I C 0.367 176.502 176.117 0.031 0.000 1.060 72 I CA -0.116 61.200 61.300 0.027 0.000 1.071 72 I CB 1.913 39.928 38.000 0.026 0.000 1.216 72 I HN 0.957 nan 8.210 nan 0.000 0.442 73 G N 3.213 112.035 108.800 0.036 0.000 2.570 73 G HA2 0.407 4.375 3.960 0.014 0.000 0.310 73 G HA3 0.407 4.375 3.960 0.014 0.000 0.310 73 G C -1.281 173.651 174.900 0.053 0.000 1.266 73 G CA -0.416 44.708 45.100 0.040 0.000 0.825 73 G HN 0.254 nan 8.290 nan 0.000 0.483 74 T N 0.507 115.093 114.554 0.054 0.000 2.832 74 T HA 0.525 4.884 4.350 0.014 0.000 0.296 74 T C -0.316 174.427 174.700 0.073 0.000 0.968 74 T CA -0.007 62.136 62.100 0.072 0.000 1.107 74 T CB 1.300 70.204 68.868 0.061 0.000 0.916 74 T HN 0.495 nan 8.240 nan 0.000 0.517 75 V N 5.300 125.278 119.914 0.107 0.000 2.444 75 V HA 0.422 4.550 4.120 0.014 0.000 0.294 75 V C -0.130 176.050 176.094 0.144 0.000 1.022 75 V CA -0.897 61.460 62.300 0.095 0.000 0.850 75 V CB 1.528 33.390 31.823 0.064 0.000 0.992 75 V HN 0.730 nan 8.190 nan 0.000 0.426 76 L N 4.943 126.223 121.223 0.095 0.000 2.334 76 L HA 0.726 5.074 4.340 0.014 0.000 0.277 76 L C -0.619 176.296 176.870 0.074 0.000 1.075 76 L CA -0.751 54.144 54.840 0.091 0.000 0.804 76 L CB 1.777 43.867 42.059 0.051 0.000 1.174 76 L HN 0.336 nan 8.230 nan 0.000 0.438 77 V N 1.409 121.366 119.914 0.072 0.000 2.638 77 V HA 0.933 5.061 4.120 0.014 0.000 0.306 77 V C 0.213 176.293 176.094 -0.023 0.000 1.052 77 V CA -0.273 62.041 62.300 0.023 0.000 0.885 77 V CB 1.527 33.373 31.823 0.038 0.000 0.999 77 V HN 1.024 nan 8.190 nan 0.000 0.424 78 G N 4.756 113.539 108.800 -0.028 0.000 2.340 78 G HA2 0.463 4.431 3.960 0.014 0.000 0.299 78 G HA3 0.463 4.431 3.960 0.014 0.000 0.299 78 G C -3.176 171.711 174.900 -0.022 0.000 1.291 78 G CA -0.502 44.579 45.100 -0.032 0.000 0.841 78 G HN 0.405 nan 8.290 nan 0.000 0.500 79 P HA 0.200 nan 4.420 nan 0.000 0.220 79 P C 0.229 177.526 177.300 -0.005 0.000 1.806 79 P CA 0.240 63.334 63.100 -0.010 0.000 0.976 79 P CB -0.058 31.640 31.700 -0.005 0.000 1.952 80 T N 1.676 116.225 114.554 -0.008 0.000 2.897 80 T HA 0.266 4.624 4.350 0.014 0.000 0.294 80 T C -1.302 173.393 174.700 -0.008 0.000 1.004 80 T CA -1.594 60.501 62.100 -0.008 0.000 1.106 80 T CB 0.451 69.313 68.868 -0.009 0.000 0.949 80 T HN 0.013 nan 8.240 nan 0.000 0.520 81 P HA 0.266 nan 4.420 nan 0.000 0.230 81 P C -0.515 176.780 177.300 -0.008 0.000 1.158 81 P CA 0.259 63.355 63.100 -0.008 0.000 0.769 81 P CB 0.249 31.944 31.700 -0.008 0.000 0.807 82 A N -0.772 122.042 122.820 -0.010 0.000 2.566 82 A HA 0.449 4.777 4.320 0.014 0.000 0.297 82 A C -1.000 176.577 177.584 -0.010 0.000 1.059 82 A CA -0.718 51.313 52.037 -0.010 0.000 0.691 82 A CB 0.752 19.746 19.000 -0.010 0.000 1.282 82 A HN -0.222 nan 8.150 nan 0.000 0.401 83 N N 0.805 119.500 118.700 -0.010 0.000 2.468 83 N HA 0.408 5.157 4.740 0.014 0.000 0.265 83 N C -0.845 174.660 175.510 -0.009 0.000 1.199 83 N CA 0.626 53.670 53.050 -0.010 0.000 0.928 83 N CB 0.428 38.910 38.487 -0.010 0.000 1.059 83 N HN 0.560 nan 8.380 nan 0.000 0.467 84 I N 3.206 123.772 120.570 -0.008 0.000 2.478 84 I HA 0.264 4.443 4.170 0.014 0.000 0.287 84 I C -0.542 175.571 176.117 -0.005 0.000 1.042 84 I CA -0.676 60.619 61.300 -0.008 0.000 1.067 84 I CB 1.830 39.824 38.000 -0.010 0.000 1.233 84 I HN 0.167 nan 8.210 nan 0.000 0.431 85 I N 5.666 126.232 120.570 -0.006 0.000 2.291 85 I HA 0.364 4.542 4.170 0.014 0.000 0.290 85 I C 0.870 176.982 176.117 -0.007 0.000 1.050 85 I CA 0.052 61.349 61.300 -0.004 0.000 1.245 85 I CB 0.435 38.432 38.000 -0.004 0.000 1.405 85 I HN 0.599 nan 8.210 nan 0.000 0.478 86 G N 5.706 114.504 108.800 -0.004 0.000 2.557 86 G HA2 0.376 4.344 3.960 0.014 0.000 0.302 86 G HA3 0.376 4.344 3.960 0.014 0.000 0.302 86 G C 0.879 175.776 174.900 -0.005 0.000 1.311 86 G CA -0.531 44.565 45.100 -0.006 0.000 1.030 86 G HN 0.557 nan 8.290 nan 0.000 0.509 87 R N 0.135 120.632 120.500 -0.006 0.000 2.152 87 R HA -0.133 4.216 4.340 0.014 0.000 0.232 87 R C 2.439 178.739 176.300 -0.001 0.000 1.117 87 R CA 1.389 57.486 56.100 -0.005 0.000 0.981 87 R CB -0.186 30.111 30.300 -0.005 0.000 0.870 87 R HN 0.707 nan 8.270 nan 0.000 0.451 88 N N 1.359 120.061 118.700 0.004 0.000 2.137 88 N HA -0.208 4.540 4.740 0.014 0.000 0.190 88 N C 1.545 177.061 175.510 0.009 0.000 1.017 88 N CA 1.592 54.647 53.050 0.009 0.000 0.859 88 N CB -0.322 38.173 38.487 0.014 0.000 1.002 88 N HN 0.303 nan 8.380 nan 0.000 0.428 89 L N -0.264 120.964 121.223 0.007 0.000 2.357 89 L HA 0.210 4.558 4.340 0.014 0.000 0.211 89 L C 2.498 179.367 176.870 -0.001 0.000 1.075 89 L CA 0.003 54.848 54.840 0.008 0.000 0.830 89 L CB -0.207 41.859 42.059 0.011 0.000 0.996 89 L HN -0.013 nan 8.230 nan 0.000 0.467 90 L N 0.332 121.550 121.223 -0.008 0.000 2.042 90 L HA -0.205 4.144 4.340 0.014 0.000 0.210 90 L C 2.856 179.714 176.870 -0.021 0.000 1.076 90 L CA 2.054 56.882 54.840 -0.019 0.000 0.749 90 L CB -1.102 40.945 42.059 -0.020 0.000 0.893 90 L HN 0.454 nan 8.230 nan 0.000 0.432 91 T N -3.445 111.103 114.554 -0.011 0.000 2.821 91 T HA -0.222 4.136 4.350 0.014 0.000 0.267 91 T C 1.776 176.474 174.700 -0.004 0.000 1.046 91 T CA 0.980 63.075 62.100 -0.008 0.000 1.139 91 T CB -0.294 68.572 68.868 -0.002 0.000 0.871 91 T HN 0.375 nan 8.240 nan 0.000 0.454 92 Q N 0.936 120.737 119.800 0.002 0.000 2.170 92 Q HA 0.050 4.399 4.340 0.014 0.000 0.203 92 Q C 2.337 178.345 176.000 0.015 0.000 0.976 92 Q CA 1.438 57.248 55.803 0.012 0.000 0.858 92 Q CB -0.412 28.337 28.738 0.019 0.000 0.907 92 Q HN 0.856 nan 8.270 nan 0.000 0.433 93 I N -4.006 116.562 120.570 -0.004 0.000 3.812 93 I HA 0.347 4.526 4.170 0.014 0.000 0.320 93 I C 0.754 176.824 176.117 -0.079 0.000 1.276 93 I CA 0.509 61.792 61.300 -0.029 0.000 1.164 93 I CB -0.017 37.943 38.000 -0.068 0.000 1.009 93 I HN 0.139 nan 8.210 nan 0.000 0.431 94 G N 1.447 110.220 108.800 -0.044 0.000 2.160 94 G HA2 -0.296 3.673 3.960 0.014 0.000 0.244 94 G HA3 -0.296 3.673 3.960 0.014 0.000 0.244 94 G C 0.163 175.027 174.900 -0.059 0.000 1.022 94 G CA 0.069 45.144 45.100 -0.042 0.000 0.741 94 G HN 0.584 nan 8.290 nan 0.000 0.508 95 C N 2.001 121.264 119.300 -0.062 0.000 2.514 95 C HA 0.818 5.286 4.460 0.014 0.000 0.392 95 C C 1.166 176.136 174.990 -0.033 0.000 1.294 95 C CA 0.714 59.697 59.018 -0.059 0.000 1.957 95 C CB -0.334 27.369 27.740 -0.061 0.000 2.541 95 C HN 1.023 nan 8.230 nan 0.000 0.569 96 T N 4.512 119.050 114.554 -0.027 0.000 2.916 96 T HA 0.621 4.979 4.350 0.014 0.000 0.292 96 T C -0.777 173.924 174.700 0.002 0.000 1.055 96 T CA -0.806 61.287 62.100 -0.011 0.000 1.009 96 T CB 1.018 69.878 68.868 -0.013 0.000 1.118 96 T HN 0.588 nan 8.240 nan 0.000 0.497 97 L N 2.155 123.392 121.223 0.023 0.000 2.312 97 L HA 0.534 4.882 4.340 0.014 0.000 0.281 97 L C 0.182 177.103 176.870 0.085 0.000 1.070 97 L CA -0.780 54.097 54.840 0.062 0.000 0.805 97 L CB 0.819 42.936 42.059 0.096 0.000 1.174 97 L HN 0.681 nan 8.230 nan 0.000 0.434 98 N N 3.625 122.393 118.700 0.114 0.000 2.260 98 N HA 0.656 5.405 4.740 0.014 0.000 0.293 98 N C -1.224 174.414 175.510 0.214 0.000 1.058 98 N CA -0.352 52.743 53.050 0.074 0.000 0.824 98 N CB 2.860 41.355 38.487 0.015 0.000 1.551 98 N HN 0.400 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.932 119.950 -0.030 0.000 2.286 99 F HA 0.000 4.536 4.527 0.016 0.000 0.279 99 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 99 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574