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 3knk_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.586 176.600 -0.023 0.000 0.988 3 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 3 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 4 V N 1.065 120.967 119.914 -0.019 0.000 2.743 4 V HA 0.412 4.532 4.120 0.000 0.000 0.301 4 V C -0.283 175.800 176.094 -0.018 0.000 1.057 4 V CA -0.483 61.809 62.300 -0.013 0.000 1.006 4 V CB 1.318 33.134 31.823 -0.011 0.000 1.024 4 V HN 0.787 nan 8.190 nan 0.000 0.473 5 C N 5.893 125.176 119.300 -0.028 0.000 2.624 5 C HA 0.273 4.733 4.460 0.000 0.000 0.397 5 C C 1.478 176.462 174.990 -0.010 0.000 1.331 5 C CA -0.257 58.738 59.018 -0.037 0.000 1.716 5 C CB -1.181 26.489 27.740 -0.117 0.000 2.452 5 C HN 1.017 nan 8.230 nan 0.000 0.586 6 E N 3.591 123.809 120.200 0.029 0.000 2.527 6 E HA -0.090 4.260 4.350 0.000 0.000 0.204 6 E C 0.605 177.280 176.600 0.124 0.000 1.132 6 E CA 0.603 57.038 56.400 0.057 0.000 0.905 6 E CB 0.208 29.935 29.700 0.044 0.000 0.875 6 E HN 0.788 nan 8.360 nan 0.000 0.548 7 I N -1.349 119.268 120.570 0.077 0.000 3.814 7 I HA -0.137 4.033 4.170 0.000 0.000 0.264 7 I C 1.901 178.046 176.117 0.046 0.000 1.145 7 I CA 0.608 61.968 61.300 0.099 0.000 1.375 7 I CB 0.261 38.346 38.000 0.141 0.000 1.638 7 I HN -0.052 nan 8.210 nan 0.000 0.432 8 S N 0.220 115.872 115.700 -0.080 0.000 2.548 8 S HA 0.276 4.746 4.470 0.000 0.000 0.215 8 S C 1.715 176.282 174.600 -0.054 0.000 0.976 8 S CA 0.405 58.553 58.200 -0.086 0.000 0.908 8 S CB 0.024 63.017 63.200 -0.346 0.000 0.781 8 S HN 0.659 nan 8.310 nan 0.000 0.519 9 G N 1.665 110.436 108.800 -0.049 0.000 2.187 9 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 9 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 9 G C 0.095 174.977 174.900 -0.030 0.000 1.000 9 G CA 0.628 45.713 45.100 -0.025 0.000 0.718 9 G HN 0.610 nan 8.290 nan 0.000 0.519 10 K N -0.129 120.234 120.400 -0.061 0.000 2.285 10 K HA 0.413 4.733 4.320 0.000 0.000 0.255 10 K C 1.014 177.607 176.600 -0.012 0.000 1.000 10 K CA 0.759 57.021 56.287 -0.041 0.000 0.887 10 K CB 0.220 32.677 32.500 -0.072 0.000 0.997 10 K HN 0.732 nan 8.250 nan 0.000 0.510 11 R N -0.052 120.454 120.500 0.010 0.000 2.709 11 R HA 0.238 4.578 4.340 0.000 0.000 0.270 11 R C -3.099 173.236 176.300 0.058 0.000 1.038 11 R CA -1.695 54.425 56.100 0.034 0.000 0.872 11 R CB 0.694 31.010 30.300 0.026 0.000 1.259 11 R HN 0.340 nan 8.270 nan 0.000 0.473 12 P HA -0.017 nan 4.420 nan 0.000 0.253 12 P C -0.036 177.300 177.300 0.060 0.000 1.170 12 P CA 0.471 63.661 63.100 0.150 0.000 0.806 12 P CB 0.027 31.909 31.700 0.303 0.000 0.775 13 I N 0.983 121.559 120.570 0.011 0.000 2.577 13 I HA 0.492 4.662 4.170 0.000 0.000 0.305 13 I C -0.086 176.007 176.117 -0.040 0.000 0.986 13 I CA -1.503 59.792 61.300 -0.008 0.000 1.189 13 I CB 1.722 39.716 38.000 -0.009 0.000 1.355 13 I HN -0.074 nan 8.210 nan 0.000 0.476 14 V N 4.231 124.128 119.914 -0.028 0.000 2.407 14 V HA 0.752 4.872 4.120 0.000 0.000 0.278 14 V C 0.485 176.556 176.094 -0.037 0.000 1.037 14 V CA -0.062 62.214 62.300 -0.039 0.000 0.900 14 V CB 0.851 32.663 31.823 -0.020 0.000 0.983 14 V HN 0.992 nan 8.190 nan 0.000 0.459 15 A N 4.870 127.662 122.820 -0.048 0.000 2.527 15 A HA 0.751 5.071 4.320 0.000 0.000 0.293 15 A C -0.794 176.768 177.584 -0.037 0.000 1.117 15 A CA -0.897 51.117 52.037 -0.038 0.000 0.723 15 A CB 1.494 20.470 19.000 -0.041 0.000 1.313 15 A HN 0.653 nan 8.150 nan 0.000 0.411 16 N N 1.033 119.717 118.700 -0.028 0.000 2.438 16 N HA 0.347 5.087 4.740 0.000 0.000 0.282 16 N C -0.688 174.807 175.510 -0.025 0.000 1.037 16 N CA -0.025 53.011 53.050 -0.024 0.000 0.942 16 N CB 1.793 40.270 38.487 -0.017 0.000 1.136 16 N HN 0.542 nan 8.380 nan 0.000 0.481 17 S N 2.751 118.435 115.700 -0.026 0.000 2.411 17 S HA 0.397 4.867 4.470 0.000 0.000 0.294 17 S C 0.026 174.616 174.600 -0.017 0.000 1.115 17 S CA -0.690 57.496 58.200 -0.023 0.000 1.071 17 S CB -0.334 62.851 63.200 -0.026 0.000 0.967 17 S HN 0.347 nan 8.310 nan 0.000 0.488 18 I N 4.804 125.365 120.570 -0.014 0.000 2.428 18 I HA 0.309 4.479 4.170 0.000 0.000 0.289 18 I C 0.172 176.283 176.117 -0.009 0.000 1.019 18 I CA -0.105 61.188 61.300 -0.011 0.000 1.351 18 I CB 1.274 39.269 38.000 -0.009 0.000 1.412 18 I HN 0.500 nan 8.210 nan 0.000 0.513 19 Q N 6.715 126.510 119.800 -0.007 0.000 2.348 19 Q HA 0.495 4.835 4.340 0.000 0.000 0.265 19 Q C -0.682 175.315 176.000 -0.005 0.000 0.998 19 Q CA -0.493 55.306 55.803 -0.006 0.000 0.831 19 Q CB 2.054 30.789 28.738 -0.006 0.000 1.251 19 Q HN 0.558 nan 8.270 nan 0.000 0.456 20 R N 1.006 121.503 120.500 -0.004 0.000 2.700 20 R HA 0.593 4.933 4.340 0.000 0.000 0.253 20 R C 0.207 176.505 176.300 -0.003 0.000 1.091 20 R CA -0.714 55.384 56.100 -0.004 0.000 1.104 20 R CB 1.364 31.662 30.300 -0.004 0.000 1.202 20 R HN 0.254 nan 8.270 nan 0.000 0.532 21 R N 0.285 120.784 120.500 -0.003 0.000 2.747 21 R HA 0.244 4.584 4.340 0.000 0.000 0.200 21 R C -1.214 175.085 176.300 -0.002 0.000 1.438 21 R CA -0.235 55.864 56.100 -0.002 0.000 1.334 21 R CB 1.517 31.815 30.300 -0.002 0.000 1.523 21 R HN 0.940 nan 8.270 nan 0.000 0.741 22 G N 0.433 109.232 108.800 -0.002 0.000 2.495 22 G HA2 0.234 4.194 3.960 0.000 0.000 0.294 22 G HA3 0.234 4.194 3.960 0.000 0.000 0.294 22 G C -1.738 173.161 174.900 -0.002 0.000 1.397 22 G CA -0.725 44.374 45.100 -0.002 0.000 0.790 22 G HN 0.032 nan 8.290 nan 0.000 0.486 23 K N 0.100 120.499 120.400 -0.001 0.000 2.143 23 K HA 0.699 5.019 4.320 0.000 0.000 0.272 23 K C 0.559 177.158 176.600 -0.001 0.000 1.001 23 K CA -0.183 56.103 56.287 -0.001 0.000 0.915 23 K CB 1.359 33.858 32.500 -0.001 0.000 1.047 23 K HN 0.841 nan 8.250 nan 0.000 0.458 24 A N 3.338 126.157 122.820 -0.002 0.000 2.498 24 A HA 0.039 4.359 4.320 0.000 0.000 0.239 24 A C 0.814 178.397 177.584 -0.001 0.000 1.068 24 A CA 0.045 52.081 52.037 -0.002 0.000 0.766 24 A CB 0.406 19.405 19.000 -0.002 0.000 1.003 24 A HN 1.012 nan 8.150 nan 0.000 0.497 25 K N 1.033 121.432 120.400 -0.001 0.000 2.025 25 K HA -0.155 4.165 4.320 0.000 0.000 0.207 25 K C 2.212 178.811 176.600 -0.001 0.000 1.049 25 K CA 1.809 58.095 56.287 -0.001 0.000 0.933 25 K CB -0.168 32.332 32.500 -0.001 0.000 0.714 25 K HN 0.768 nan 8.250 nan 0.000 0.438 26 R N 0.684 121.183 120.500 -0.001 0.000 2.140 26 R HA -0.242 4.098 4.340 0.000 0.000 0.250 26 R C 0.937 177.237 176.300 -0.001 0.000 1.150 26 R CA 2.135 58.234 56.100 -0.001 0.000 0.966 26 R CB -0.135 30.164 30.300 -0.001 0.000 0.869 26 R HN 0.313 nan 8.270 nan 0.000 0.445 27 E N -1.429 118.770 120.200 -0.001 0.000 2.726 27 E HA 0.071 4.421 4.350 0.000 0.000 0.329 27 E C 1.631 178.230 176.600 -0.001 0.000 0.595 27 E CA 0.515 56.915 56.400 -0.001 0.000 1.965 27 E CB -0.385 29.314 29.700 -0.001 0.000 1.717 27 E HN 0.407 nan 8.360 nan 0.000 0.531 28 G N -0.357 108.442 108.800 -0.001 0.000 2.848 28 G HA2 0.326 4.286 3.960 0.000 0.000 0.208 28 G HA3 0.326 4.286 3.960 0.000 0.000 0.208 28 G C 0.536 175.435 174.900 -0.001 0.000 1.152 28 G CA 0.408 45.508 45.100 -0.001 0.000 0.789 28 G HN 0.587 nan 8.290 nan 0.000 0.531 29 G N -0.868 107.932 108.800 -0.001 0.000 2.710 29 G HA2 0.216 4.176 3.960 0.000 0.000 0.668 29 G HA3 0.216 4.176 3.960 0.000 0.000 0.668 29 G C 0.267 175.166 174.900 -0.001 0.000 1.320 29 G CA -0.054 45.046 45.100 -0.001 0.000 0.860 29 G HN 1.915 nan 8.290 nan 0.000 0.538 30 V N -3.291 116.622 119.914 -0.001 0.000 5.702 30 V HA 0.175 4.295 4.120 0.000 0.000 0.268 30 V C 1.906 177.999 176.094 -0.001 0.000 0.689 30 V CA 1.471 63.771 62.300 -0.001 0.000 0.965 30 V CB -1.913 29.909 31.823 -0.001 0.000 1.107 30 V HN 2.787 nan 8.190 nan 0.000 0.434 31 G N 3.881 112.680 108.800 -0.001 0.000 2.144 31 G HA2 0.032 3.992 3.960 0.000 0.000 0.927 31 G HA3 0.032 3.992 3.960 0.000 0.000 0.927 31 G C 0.202 175.101 174.900 -0.002 0.000 1.203 31 G CA 0.618 45.717 45.100 -0.001 0.000 1.413 31 G HN 1.044 nan 8.290 nan 0.000 0.781 32 K N 0.165 120.564 120.400 -0.002 0.000 2.221 32 K HA 0.382 4.702 4.320 0.000 0.000 0.258 32 K C -0.421 176.178 176.600 -0.002 0.000 0.944 32 K CA -0.801 55.485 56.287 -0.002 0.000 0.823 32 K CB 1.784 34.282 32.500 -0.002 0.000 1.113 32 K HN 0.161 nan 8.250 nan 0.000 0.431 33 K N 1.605 122.003 120.400 -0.002 0.000 2.138 33 K HA 0.273 4.593 4.320 0.000 0.000 0.263 33 K C -0.382 176.216 176.600 -0.003 0.000 0.965 33 K CA -0.580 55.706 56.287 -0.002 0.000 0.868 33 K CB 1.639 34.138 32.500 -0.002 0.000 1.083 33 K HN 0.504 nan 8.250 nan 0.000 0.443 34 T N 2.251 116.803 114.554 -0.003 0.000 2.749 34 T HA 0.113 4.463 4.350 0.000 0.000 0.295 34 T C 1.223 175.921 174.700 -0.003 0.000 0.936 34 T CA -0.213 61.885 62.100 -0.003 0.000 1.060 34 T CB 0.713 69.579 68.868 -0.004 0.000 0.904 34 T HN 0.433 nan 8.240 nan 0.000 0.500 35 T N 2.456 117.008 114.554 -0.003 0.000 2.623 35 T HA 0.234 4.584 4.350 0.000 0.000 0.254 35 T C 1.105 175.803 174.700 -0.003 0.000 1.075 35 T CA 0.499 62.597 62.100 -0.003 0.000 1.177 35 T CB -0.220 68.646 68.868 -0.003 0.000 0.869 35 T HN 0.747 nan 8.240 nan 0.000 0.403 36 G N 0.196 108.993 108.800 -0.004 0.000 2.731 36 G HA2 0.636 4.596 3.960 0.000 0.000 0.298 36 G HA3 0.636 4.596 3.960 0.000 0.000 0.298 36 G C -1.341 173.556 174.900 -0.006 0.000 1.424 36 G CA -0.784 44.313 45.100 -0.005 0.000 1.029 36 G HN 0.381 nan 8.290 nan 0.000 0.518 37 I N 1.683 122.249 120.570 -0.006 0.000 2.412 37 I HA 0.650 4.820 4.170 0.000 0.000 0.296 37 I C 0.282 176.393 176.117 -0.009 0.000 0.987 37 I CA -0.655 60.641 61.300 -0.008 0.000 1.180 37 I CB 2.051 40.047 38.000 -0.007 0.000 1.340 37 I HN 0.537 nan 8.210 nan 0.000 0.455 38 S N 5.391 121.084 115.700 -0.012 0.000 2.550 38 S HA 0.589 5.059 4.470 0.000 0.000 0.270 38 S C -0.990 173.600 174.600 -0.018 0.000 1.145 38 S CA -0.953 57.240 58.200 -0.012 0.000 0.852 38 S CB 2.011 65.204 63.200 -0.011 0.000 1.119 38 S HN 0.490 nan 8.310 nan 0.000 0.465 39 K N 0.866 121.255 120.400 -0.017 0.000 2.098 39 K HA 0.852 5.172 4.320 0.000 0.000 0.244 39 K C -0.296 176.284 176.600 -0.033 0.000 1.014 39 K CA -0.345 55.928 56.287 -0.024 0.000 0.917 39 K CB 0.633 33.123 32.500 -0.017 0.000 1.072 39 K HN 0.850 nan 8.250 nan 0.000 0.477 40 R N -1.250 119.219 120.500 -0.051 0.000 3.110 40 R HA 0.318 4.658 4.340 0.000 0.000 0.287 40 R C -1.729 174.493 176.300 -0.130 0.000 0.969 40 R CA -1.116 54.936 56.100 -0.081 0.000 0.828 40 R CB 0.096 30.348 30.300 -0.081 0.000 1.354 40 R HN 0.658 nan 8.270 nan 0.000 0.524 41 R N -0.179 120.172 120.500 -0.247 0.000 2.888 41 R HA 0.630 4.970 4.340 0.000 0.000 0.266 41 R C -1.031 174.980 176.300 -0.481 0.000 1.020 41 R CA -1.210 54.698 56.100 -0.319 0.000 0.963 41 R CB 1.684 31.824 30.300 -0.267 0.000 1.197 41 R HN 0.620 nan 8.270 nan 0.000 0.481 42 Q N 1.488 121.104 119.800 -0.307 0.000 2.465 42 Q HA 0.267 4.607 4.340 0.000 0.000 0.237 42 Q C -1.283 174.641 176.000 -0.127 0.000 1.051 42 Q CA -0.353 55.318 55.803 -0.221 0.000 0.874 42 Q CB 0.996 29.677 28.738 -0.094 0.000 1.207 42 Q HN 0.444 nan 8.270 nan 0.000 0.508 43 Y N 2.214 122.515 120.300 0.001 0.000 2.480 43 Y HA 0.145 4.695 4.550 0.000 0.000 0.338 43 Y C -1.577 174.324 175.900 0.001 0.000 1.220 43 Y CA -2.167 55.933 58.100 0.000 0.000 1.430 43 Y CB 0.400 38.861 38.460 0.001 0.000 1.311 43 Y HN 0.422 nan 8.280 nan 0.000 0.575 44 P HA -0.007 nan 4.420 nan 0.000 0.280 44 P C -0.637 176.709 177.300 0.077 0.000 1.300 44 P CA -0.348 62.805 63.100 0.088 0.000 0.785 44 P CB 0.198 31.928 31.700 0.051 0.000 0.874 45 N N 6.318 125.061 118.700 0.071 0.000 2.394 45 N HA 0.009 4.749 4.740 0.000 0.000 0.288 45 N C -0.545 174.993 175.510 0.048 0.000 1.272 45 N CA -0.126 52.960 53.050 0.060 0.000 1.004 45 N CB -0.022 38.497 38.487 0.054 0.000 1.393 45 N HN 0.321 nan 8.380 nan 0.000 0.488 46 L N -0.094 121.153 121.223 0.039 0.000 2.346 46 L HA 0.600 4.940 4.340 0.000 0.000 0.276 46 L C -0.978 175.914 176.870 0.037 0.000 1.006 46 L CA -1.011 53.851 54.840 0.037 0.000 0.817 46 L CB 1.960 44.034 42.059 0.025 0.000 1.272 46 L HN 0.331 nan 8.230 nan 0.000 0.421 47 Q N 1.625 121.455 119.800 0.050 0.000 2.416 47 Q HA 0.555 4.895 4.340 0.000 0.000 0.279 47 Q C -0.979 175.062 176.000 0.069 0.000 1.101 47 Q CA -1.031 54.802 55.803 0.051 0.000 0.830 47 Q CB 2.480 31.249 28.738 0.051 0.000 1.402 47 Q HN 0.541 nan 8.270 nan 0.000 0.445 48 K N -0.011 120.427 120.400 0.064 0.000 2.118 48 K HA 0.589 4.909 4.320 0.000 0.000 0.240 48 K C -0.518 176.151 176.600 0.115 0.000 1.035 48 K CA -0.279 56.057 56.287 0.082 0.000 0.899 48 K CB 0.618 33.152 32.500 0.057 0.000 1.085 48 K HN 0.334 nan 8.250 nan 0.000 0.498 49 V N 0.678 120.680 119.914 0.146 0.000 3.000 49 V HA 0.422 4.542 4.120 0.000 0.000 0.300 49 V C -0.987 175.195 176.094 0.146 0.000 1.251 49 V CA -1.033 61.366 62.300 0.166 0.000 0.972 49 V CB 2.146 34.098 31.823 0.214 0.000 1.065 49 V HN 0.686 nan 8.190 nan 0.000 0.431 50 R N 1.925 122.480 120.500 0.091 0.000 2.892 50 R HA 0.975 5.315 4.340 0.000 0.000 0.265 50 R C -1.354 174.930 176.300 -0.026 0.000 1.025 50 R CA -0.942 55.191 56.100 0.055 0.000 0.982 50 R CB 2.617 32.942 30.300 0.041 0.000 1.185 50 R HN 0.457 nan 8.270 nan 0.000 0.484 51 V N 0.511 120.405 119.914 -0.033 0.000 3.300 51 V HA 0.167 4.287 4.120 0.000 0.000 0.289 51 V C 0.277 176.332 176.094 -0.064 0.000 1.533 51 V CA -0.777 61.453 62.300 -0.115 0.000 1.059 51 V CB 2.301 33.983 31.823 -0.235 0.000 1.161 51 V HN 0.968 nan 8.190 nan 0.000 0.462 52 R N 1.949 122.400 120.500 -0.083 0.000 2.104 52 R HA 0.203 4.543 4.340 0.000 0.000 0.219 52 R C 0.289 176.571 176.300 -0.030 0.000 1.150 52 R CA 1.260 57.333 56.100 -0.046 0.000 0.900 52 R CB -0.745 29.527 30.300 -0.046 0.000 0.804 52 R HN 1.213 nan 8.270 nan 0.000 0.448 53 V N 2.285 122.177 119.914 -0.037 0.000 5.169 53 V HA -0.201 3.919 4.120 0.000 0.000 0.354 53 V C 0.783 176.872 176.094 -0.008 0.000 0.683 53 V CA 0.761 63.050 62.300 -0.018 0.000 1.377 53 V CB -2.387 29.438 31.823 0.004 0.000 1.647 53 V HN 1.099 nan 8.190 nan 0.000 0.461 54 A N 3.099 125.914 122.820 -0.010 0.000 5.798 54 A HA -0.102 4.218 4.320 0.000 0.000 0.300 54 A C 1.881 179.462 177.584 -0.005 0.000 1.909 54 A CA 1.965 53.998 52.037 -0.005 0.000 0.724 54 A CB -1.604 17.395 19.000 -0.001 0.000 1.265 54 A HN 2.377 nan 8.150 nan 0.000 0.385 55 G N -1.975 106.824 108.800 -0.002 0.000 2.421 55 G HA2 0.075 4.035 3.960 0.000 0.000 0.216 55 G HA3 0.075 4.035 3.960 0.000 0.000 0.216 55 G C 0.913 175.812 174.900 -0.001 0.000 1.171 55 G CA 1.653 46.752 45.100 -0.002 0.000 0.775 55 G HN 0.910 nan 8.290 nan 0.000 0.543 56 Q N -0.509 119.292 119.800 0.000 0.000 2.870 56 Q HA 0.177 4.517 4.340 0.000 0.000 0.189 56 Q C 1.298 177.299 176.000 0.003 0.000 1.161 56 Q CA 0.481 56.285 55.803 0.002 0.000 1.248 56 Q CB 0.437 29.177 28.738 0.004 0.000 1.302 56 Q HN 0.596 nan 8.270 nan 0.000 0.693 57 E N -0.519 119.685 120.200 0.007 0.000 2.905 57 E HA 0.135 4.485 4.350 0.000 0.000 0.197 57 E C 0.115 176.733 176.600 0.029 0.000 1.016 57 E CA 0.467 56.874 56.400 0.010 0.000 1.307 57 E CB 0.455 30.160 29.700 0.008 0.000 1.255 57 E HN 0.583 nan 8.360 nan 0.000 0.527 58 I N 1.109 121.696 120.570 0.028 0.000 9.017 58 I HA -0.240 3.930 4.170 0.000 0.000 0.126 58 I C -0.734 175.435 176.117 0.086 0.000 1.835 58 I CA 0.820 62.146 61.300 0.043 0.000 2.084 58 I CB -0.809 37.245 38.000 0.091 0.000 3.884 58 I HN 0.327 nan 8.210 nan 0.000 0.183 59 T N 3.569 118.156 114.554 0.056 0.000 2.887 59 T HA 0.854 5.204 4.350 0.000 0.000 0.292 59 T C -0.897 173.862 174.700 0.099 0.000 1.087 59 T CA -0.731 61.439 62.100 0.116 0.000 1.009 59 T CB 1.837 70.731 68.868 0.043 0.000 1.203 59 T HN 0.706 nan 8.240 nan 0.000 0.518 60 F N 0.170 120.123 119.950 0.004 0.000 2.588 60 F HA 0.608 5.135 4.527 0.000 0.000 0.310 60 F C 0.792 176.603 175.800 0.018 0.000 1.082 60 F CA -1.084 56.923 58.000 0.012 0.000 0.929 60 F CB 2.469 41.483 39.000 0.023 0.000 1.254 60 F HN 0.460 nan 8.300 nan 0.000 0.455 61 R N 3.023 123.591 120.500 0.115 0.000 3.335 61 R HA 0.338 4.678 4.340 0.000 0.000 0.337 61 R C -1.342 175.020 176.300 0.102 0.000 1.283 61 R CA -0.102 56.042 56.100 0.073 0.000 1.246 61 R CB 0.576 30.875 30.300 -0.001 0.000 1.464 61 R HN 0.496 nan 8.270 nan 0.000 0.607 62 V N 1.061 121.080 119.914 0.175 0.000 2.644 62 V HA 0.506 4.626 4.120 0.000 0.000 0.295 62 V C 0.429 176.576 176.094 0.088 0.000 1.053 62 V CA -0.405 61.979 62.300 0.140 0.000 0.987 62 V CB 1.504 33.444 31.823 0.195 0.000 1.006 62 V HN 0.587 nan 8.190 nan 0.000 0.472 63 A N 4.730 127.570 122.820 0.034 0.000 2.409 63 A HA 0.525 4.845 4.320 0.000 0.000 0.246 63 A C 1.506 179.144 177.584 0.091 0.000 1.099 63 A CA 0.545 52.601 52.037 0.032 0.000 0.789 63 A CB -0.003 18.974 19.000 -0.038 0.000 1.053 63 A HN 1.707 nan 8.150 nan 0.000 0.503 64 A N 0.104 122.976 122.820 0.088 0.000 2.014 64 A HA 0.049 4.369 4.320 0.000 0.000 0.218 64 A C 2.095 179.746 177.584 0.112 0.000 1.163 64 A CA 1.793 53.881 52.037 0.086 0.000 0.652 64 A CB -0.848 18.186 19.000 0.056 0.000 0.808 64 A HN 1.598 nan 8.150 nan 0.000 0.449 65 S N -1.365 114.453 115.700 0.195 0.000 2.607 65 S HA -0.001 4.469 4.470 0.000 0.000 0.224 65 S C 0.666 175.358 174.600 0.154 0.000 0.969 65 S CA 0.842 59.156 58.200 0.190 0.000 0.927 65 S CB -0.454 62.888 63.200 0.237 0.000 0.772 65 S HN 0.653 nan 8.310 nan 0.000 0.533 66 H N -0.380 118.699 119.070 0.015 0.000 2.885 66 H HA 0.479 5.035 4.556 0.000 0.000 0.254 66 H C 1.179 176.519 175.328 0.019 0.000 1.185 66 H CA -0.747 55.311 56.048 0.018 0.000 1.029 66 H CB -0.022 29.759 29.762 0.033 0.000 1.743 66 H HN 0.253 nan 8.280 nan 0.000 0.632 67 I N 1.900 122.536 120.570 0.109 0.000 2.226 67 I HA -0.133 4.037 4.170 0.000 0.000 0.245 67 I C -0.423 175.718 176.117 0.040 0.000 1.100 67 I CA 1.086 62.432 61.300 0.076 0.000 1.374 67 I CB -1.253 36.755 38.000 0.013 0.000 1.057 67 I HN 0.211 nan 8.210 nan 0.000 0.413 68 P HA -0.240 nan 4.420 nan 0.000 0.214 68 P C 1.486 178.802 177.300 0.026 0.000 1.163 68 P CA 1.771 64.836 63.100 -0.058 0.000 0.889 68 P CB -0.109 31.542 31.700 -0.082 0.000 0.790 69 K N -0.038 120.369 120.400 0.011 0.000 2.144 69 K HA -0.146 4.174 4.320 0.000 0.000 0.209 69 K C 2.048 178.644 176.600 -0.006 0.000 1.047 69 K CA 1.421 57.715 56.287 0.012 0.000 0.927 69 K CB -1.235 31.288 32.500 0.039 0.000 0.716 69 K HN -0.038 nan 8.250 nan 0.000 0.454 70 V N -0.249 119.662 119.914 -0.004 0.000 2.214 70 V HA -0.289 3.831 4.120 0.000 0.000 0.245 70 V C 1.918 177.958 176.094 -0.090 0.000 1.047 70 V CA 2.099 64.294 62.300 -0.176 0.000 0.998 70 V CB -0.796 30.920 31.823 -0.179 0.000 0.633 70 V HN 0.224 nan 8.190 nan 0.000 0.446 71 Y N 0.510 120.720 120.300 -0.151 0.000 2.193 71 Y HA -0.226 4.324 4.550 -0.000 0.000 0.285 71 Y C 2.691 178.540 175.900 -0.085 0.000 1.166 71 Y CA 1.539 59.577 58.100 -0.102 0.000 1.181 71 Y CB -0.652 37.767 38.460 -0.068 0.000 0.976 71 Y HN 0.331 nan 8.280 nan 0.000 0.520 72 E N 0.561 120.816 120.200 0.092 0.000 2.085 72 E HA -0.204 4.146 4.350 0.000 0.000 0.194 72 E C 2.159 178.755 176.600 -0.008 0.000 0.994 72 E CA 1.128 57.545 56.400 0.028 0.000 0.801 72 E CB -0.351 29.355 29.700 0.010 0.000 0.743 72 E HN 0.500 nan 8.360 nan 0.000 0.453 73 L N 0.185 121.382 121.223 -0.044 0.000 2.044 73 L HA -0.155 4.185 4.340 0.000 0.000 0.205 73 L C 2.689 179.517 176.870 -0.071 0.000 1.075 73 L CA 0.662 55.463 54.840 -0.065 0.000 0.747 73 L CB -0.263 41.726 42.059 -0.116 0.000 0.903 73 L HN 0.036 nan 8.230 nan 0.000 0.435 74 V N -0.106 119.740 119.914 -0.114 0.000 2.380 74 V HA -0.322 3.798 4.120 0.000 0.000 0.251 74 V C 2.463 178.523 176.094 -0.057 0.000 1.063 74 V CA 1.978 64.212 62.300 -0.110 0.000 1.055 74 V CB -0.434 31.279 31.823 -0.184 0.000 0.657 74 V HN 0.434 nan 8.190 nan 0.000 0.455 75 E N 1.106 121.286 120.200 -0.033 0.000 2.031 75 E HA -0.186 4.164 4.350 0.000 0.000 0.193 75 E C 1.989 178.581 176.600 -0.013 0.000 0.994 75 E CA 1.088 57.480 56.400 -0.014 0.000 0.800 75 E CB -0.274 29.428 29.700 0.002 0.000 0.752 75 E HN 0.680 nan 8.360 nan 0.000 0.447 76 R N -0.092 120.401 120.500 -0.012 0.000 2.858 76 R HA 0.241 4.581 4.340 0.000 0.000 0.228 76 R C -0.064 176.232 176.300 -0.007 0.000 1.471 76 R CA 0.656 56.752 56.100 -0.007 0.000 1.342 76 R CB -0.162 30.136 30.300 -0.004 0.000 1.152 76 R HN 0.028 nan 8.270 nan 0.000 0.521 77 A N 1.189 124.002 122.820 -0.011 0.000 3.234 77 A HA 0.241 4.561 4.320 0.000 0.000 0.247 77 A C 0.258 177.836 177.584 -0.009 0.000 0.938 77 A CA -0.670 51.362 52.037 -0.008 0.000 1.039 77 A CB 0.432 19.425 19.000 -0.012 0.000 1.197 77 A HN 0.198 nan 8.150 nan 0.000 0.498 78 K N -0.250 120.146 120.400 -0.007 0.000 2.402 78 K HA 0.184 4.504 4.320 0.000 0.000 0.204 78 K C 0.872 177.470 176.600 -0.003 0.000 1.056 78 K CA 0.666 56.950 56.287 -0.006 0.000 1.069 78 K CB 1.250 33.747 32.500 -0.005 0.000 0.888 78 K HN 0.459 nan 8.250 nan 0.000 0.546 79 G N 1.195 109.995 108.800 -0.001 0.000 4.683 79 G HA2 0.246 4.206 3.960 0.000 0.000 0.273 79 G HA3 0.246 4.206 3.960 0.000 0.000 0.273 79 G C -0.764 174.137 174.900 0.001 0.000 1.065 79 G CA -0.112 44.988 45.100 0.000 0.000 0.837 79 G HN 0.003 nan 8.290 nan 0.000 0.526 80 L N 0.603 121.826 121.223 0.002 0.000 2.404 80 L HA 0.501 4.841 4.340 0.000 0.000 0.272 80 L C -0.520 176.352 176.870 0.003 0.000 0.980 80 L CA -0.819 54.023 54.840 0.004 0.000 0.836 80 L CB 2.123 44.186 42.059 0.006 0.000 1.238 80 L HN -0.101 nan 8.230 nan 0.000 0.408 81 K N 5.724 126.126 120.400 0.003 0.000 2.110 81 K HA 0.271 4.591 4.320 0.000 0.000 0.260 81 K C -1.204 175.398 176.600 0.004 0.000 1.126 81 K CA -0.370 55.919 56.287 0.003 0.000 1.005 81 K CB 0.097 32.599 32.500 0.002 0.000 1.336 81 K HN 0.359 nan 8.250 nan 0.000 0.369 82 L N 3.261 124.487 121.223 0.004 0.000 2.319 82 L HA 0.442 4.782 4.340 0.000 0.000 0.281 82 L C -0.037 176.836 176.870 0.004 0.000 1.005 82 L CA -0.433 54.410 54.840 0.006 0.000 0.828 82 L CB 0.994 43.058 42.059 0.009 0.000 1.227 82 L HN 0.467 nan 8.230 nan 0.000 0.415 83 E N 0.946 121.148 120.200 0.003 0.000 2.359 83 E HA 0.833 5.183 4.350 0.000 0.000 0.223 83 E C -0.416 176.185 176.600 0.001 0.000 0.877 83 E CA -0.325 56.076 56.400 0.002 0.000 0.887 83 E CB 0.543 30.243 29.700 0.001 0.000 1.890 83 E HN 0.671 nan 8.360 nan 0.000 0.419 84 G N 0.046 108.846 108.800 -0.000 0.000 2.757 84 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 84 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 84 G C -0.581 174.318 174.900 -0.001 0.000 1.452 84 G CA -0.356 44.743 45.100 -0.001 0.000 0.922 84 G HN 0.350 nan 8.290 nan 0.000 0.588 85 L N 1.579 122.801 121.223 -0.002 0.000 2.449 85 L HA 0.286 4.626 4.340 0.000 0.000 0.266 85 L C 1.231 178.098 176.870 -0.004 0.000 1.321 85 L CA 0.691 55.529 54.840 -0.003 0.000 1.194 85 L CB -0.381 41.676 42.059 -0.004 0.000 1.384 85 L HN 0.733 nan 8.230 nan 0.000 0.438 86 S N -0.401 115.297 115.700 -0.004 0.000 2.422 86 S HA 0.272 4.742 4.470 0.000 0.000 0.226 86 S C -1.558 173.038 174.600 -0.007 0.000 1.242 86 S CA -1.001 57.196 58.200 -0.005 0.000 1.231 86 S CB 0.473 63.671 63.200 -0.003 0.000 1.067 86 S HN 0.265 nan 8.310 nan 0.000 0.462 87 P HA -0.286 nan 4.420 nan 0.000 0.214 87 P C 1.573 178.859 177.300 -0.022 0.000 1.169 87 P CA 1.451 64.543 63.100 -0.012 0.000 0.908 87 P CB 0.063 31.754 31.700 -0.015 0.000 0.791 88 K N 0.546 120.929 120.400 -0.028 0.000 2.127 88 K HA -0.211 4.109 4.320 0.000 0.000 0.208 88 K C 1.935 178.515 176.600 -0.033 0.000 1.047 88 K CA 1.783 58.047 56.287 -0.038 0.000 0.927 88 K CB -0.203 32.277 32.500 -0.033 0.000 0.716 88 K HN 0.231 nan 8.250 nan 0.000 0.450 89 E N 0.291 120.481 120.200 -0.018 0.000 2.021 89 E HA -0.102 4.248 4.350 0.000 0.000 0.189 89 E C 2.175 178.775 176.600 0.000 0.000 0.980 89 E CA 1.245 57.639 56.400 -0.009 0.000 0.803 89 E CB -0.237 29.461 29.700 -0.005 0.000 0.766 89 E HN 0.319 nan 8.360 nan 0.000 0.449 90 I N 1.697 122.271 120.570 0.007 0.000 2.300 90 I HA -0.331 3.839 4.170 0.000 0.000 0.252 90 I C 2.547 178.691 176.117 0.045 0.000 1.119 90 I CA 1.280 62.594 61.300 0.024 0.000 1.384 90 I CB -0.425 37.590 38.000 0.024 0.000 1.062 90 I HN 0.024 nan 8.210 nan 0.000 0.426 91 K N 1.886 122.298 120.400 0.021 0.000 2.057 91 K HA -0.233 4.087 4.320 0.000 0.000 0.207 91 K C 2.253 178.873 176.600 0.032 0.000 1.049 91 K CA 1.621 57.916 56.287 0.012 0.000 0.931 91 K CB -0.077 32.341 32.500 -0.136 0.000 0.714 91 K HN 0.187 nan 8.250 nan 0.000 0.440 92 K N 0.414 120.815 120.400 0.002 0.000 2.057 92 K HA -0.136 4.184 4.320 0.000 0.000 0.207 92 K C 1.575 178.197 176.600 0.036 0.000 1.049 92 K CA 1.453 57.746 56.287 0.010 0.000 0.931 92 K CB 0.079 32.576 32.500 -0.004 0.000 0.714 92 K HN 0.062 nan 8.250 nan 0.000 0.440 93 E N 0.743 120.964 120.200 0.036 0.000 2.463 93 E HA -0.100 4.250 4.350 0.000 0.000 0.201 93 E C 0.165 176.798 176.600 0.055 0.000 1.045 93 E CA 0.550 56.972 56.400 0.038 0.000 0.872 93 E CB -0.043 29.674 29.700 0.028 0.000 0.797 93 E HN 0.370 nan 8.360 nan 0.000 0.538 94 L N 1.527 122.805 121.223 0.091 0.000 2.480 94 L HA -0.021 4.319 4.340 0.000 0.000 0.243 94 L C 0.744 177.677 176.870 0.105 0.000 1.315 94 L CA -0.306 54.603 54.840 0.114 0.000 1.231 94 L CB 0.050 42.239 42.059 0.218 0.000 1.444 94 L HN 0.035 nan 8.230 nan 0.000 0.409 95 L N 0.426 121.688 121.223 0.065 0.000 3.437 95 L HA -0.445 3.895 4.340 0.000 0.000 0.069 95 L C 0.590 177.491 176.870 0.052 0.000 4.438 95 L CA 2.635 57.506 54.840 0.052 0.000 0.479 95 L CB -1.334 40.756 42.059 0.051 0.000 3.549 95 L HN 0.649 nan 8.230 nan 0.000 0.729 96 K N 0.000 120.442 120.400 0.070 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543