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 3knm_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 0.000 176.593 176.600 -0.012 0.000 0.988 3 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 3 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 4 V N 1.694 121.606 119.914 -0.004 0.000 2.481 4 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 4 V C 0.103 176.200 176.094 0.004 0.000 1.042 4 V CA -0.493 61.810 62.300 0.004 0.000 0.928 4 V CB 0.930 32.755 31.823 0.004 0.000 0.986 4 V HN 0.809 nan 8.190 nan 0.000 0.462 5 C N 5.620 124.919 119.300 -0.001 0.000 2.657 5 C HA 0.205 4.665 4.460 -0.000 0.000 0.420 5 C C 1.630 176.628 174.990 0.014 0.000 1.323 5 C CA 0.393 59.413 59.018 0.002 0.000 1.894 5 C CB -0.341 27.372 27.740 -0.045 0.000 2.681 5 C HN 1.086 nan 8.230 nan 0.000 0.613 6 E N 2.624 122.861 120.200 0.062 0.000 2.107 6 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 6 E C 1.799 178.453 176.600 0.090 0.000 0.982 6 E CA 1.088 57.542 56.400 0.090 0.000 0.809 6 E CB 0.064 29.863 29.700 0.166 0.000 0.756 6 E HN 0.713 nan 8.360 nan 0.000 0.459 7 I N 1.107 121.726 120.570 0.082 0.000 2.185 7 I HA -0.182 3.987 4.170 -0.000 0.000 0.235 7 I C 2.651 178.759 176.117 -0.014 0.000 1.069 7 I CA 1.477 62.811 61.300 0.056 0.000 1.354 7 I CB -1.508 36.536 38.000 0.074 0.000 1.093 7 I HN 0.058 nan 8.210 nan 0.000 0.411 8 S N 0.274 115.880 115.700 -0.156 0.000 2.461 8 S HA 0.118 4.588 4.470 -0.000 0.000 0.228 8 S C 1.804 176.329 174.600 -0.124 0.000 1.005 8 S CA 0.652 58.711 58.200 -0.235 0.000 0.942 8 S CB -0.144 62.649 63.200 -0.679 0.000 0.776 8 S HN 0.678 nan 8.310 nan 0.000 0.514 9 G N 1.263 110.012 108.800 -0.086 0.000 2.159 9 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 9 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 9 G C 0.023 174.897 174.900 -0.044 0.000 0.977 9 G CA 0.264 45.338 45.100 -0.042 0.000 0.652 9 G HN 0.602 nan 8.290 nan 0.000 0.531 10 K N 1.082 121.434 120.400 -0.080 0.000 2.437 10 K HA 0.183 4.503 4.320 -0.000 0.000 0.277 10 K C 1.115 177.708 176.600 -0.012 0.000 1.073 10 K CA 0.657 56.912 56.287 -0.054 0.000 1.105 10 K CB 0.109 32.558 32.500 -0.086 0.000 0.881 10 K HN 0.710 nan 8.250 nan 0.000 0.475 11 R N 4.226 124.733 120.500 0.011 0.000 2.867 11 R HA 0.496 4.836 4.340 -0.000 0.000 0.268 11 R C -2.860 173.480 176.300 0.067 0.000 1.014 11 R CA -2.038 54.085 56.100 0.038 0.000 0.946 11 R CB 1.204 31.522 30.300 0.030 0.000 1.208 11 R HN 0.271 nan 8.270 nan 0.000 0.477 12 P HA -0.000 nan 4.420 nan 0.000 0.261 12 P C -0.223 177.118 177.300 0.068 0.000 1.183 12 P CA 0.292 63.496 63.100 0.173 0.000 0.761 12 P CB 0.414 32.353 31.700 0.398 0.000 0.785 13 I N 0.443 121.018 120.570 0.008 0.000 2.910 13 I HA 0.610 4.780 4.170 -0.000 0.000 0.310 13 I C -0.779 175.307 176.117 -0.051 0.000 1.043 13 I CA -1.517 59.775 61.300 -0.013 0.000 1.053 13 I CB 2.217 40.209 38.000 -0.013 0.000 1.242 13 I HN -0.045 nan 8.210 nan 0.000 0.452 14 V N 3.327 123.218 119.914 -0.038 0.000 2.398 14 V HA 0.777 4.897 4.120 -0.000 0.000 0.286 14 V C 0.445 176.511 176.094 -0.047 0.000 1.026 14 V CA -0.107 62.162 62.300 -0.052 0.000 0.868 14 V CB 1.026 32.830 31.823 -0.032 0.000 0.982 14 V HN 0.991 nan 8.190 nan 0.000 0.443 15 A N 5.177 127.961 122.820 -0.061 0.000 2.387 15 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 15 A C -0.439 177.119 177.584 -0.043 0.000 1.165 15 A CA -0.852 51.157 52.037 -0.047 0.000 0.814 15 A CB 1.344 20.312 19.000 -0.053 0.000 1.357 15 A HN 0.675 nan 8.150 nan 0.000 0.443 16 N N -0.301 118.379 118.700 -0.033 0.000 2.483 16 N HA 0.522 5.262 4.740 -0.000 0.000 0.285 16 N C -1.034 174.460 175.510 -0.028 0.000 1.210 16 N CA -0.230 52.804 53.050 -0.028 0.000 0.931 16 N CB 1.820 40.295 38.487 -0.020 0.000 1.220 16 N HN 0.460 nan 8.380 nan 0.000 0.542 17 S N 0.803 116.489 115.700 -0.024 0.000 2.566 17 S HA 0.499 4.969 4.470 -0.000 0.000 0.324 17 S C -0.776 173.815 174.600 -0.015 0.000 1.081 17 S CA -0.598 57.590 58.200 -0.021 0.000 1.105 17 S CB -0.261 62.926 63.200 -0.021 0.000 0.981 17 S HN 0.293 nan 8.310 nan 0.000 0.464 18 I N 5.313 125.875 120.570 -0.013 0.000 2.307 18 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 18 I C 0.063 176.175 176.117 -0.008 0.000 1.021 18 I CA -0.038 61.256 61.300 -0.010 0.000 1.224 18 I CB 1.390 39.384 38.000 -0.009 0.000 1.376 18 I HN 0.480 nan 8.210 nan 0.000 0.470 19 Q N 7.056 126.852 119.800 -0.007 0.000 2.349 19 Q HA 0.444 4.784 4.340 -0.000 0.000 0.254 19 Q C -0.320 175.677 176.000 -0.005 0.000 0.980 19 Q CA -0.211 55.588 55.803 -0.006 0.000 0.924 19 Q CB 1.568 30.303 28.738 -0.005 0.000 1.209 19 Q HN 0.504 nan 8.270 nan 0.000 0.445 20 R N 1.509 122.006 120.500 -0.004 0.000 2.778 20 R HA 0.586 4.926 4.340 -0.000 0.000 0.277 20 R C -0.166 176.132 176.300 -0.003 0.000 0.977 20 R CA -0.806 55.292 56.100 -0.003 0.000 0.950 20 R CB 1.634 31.932 30.300 -0.004 0.000 1.165 20 R HN 0.346 nan 8.270 nan 0.000 0.474 21 R N 0.213 120.712 120.500 -0.002 0.000 2.837 21 R HA 0.640 4.980 4.340 -0.000 0.000 0.271 21 R C -0.432 175.867 176.300 -0.002 0.000 0.993 21 R CA -0.659 55.440 56.100 -0.002 0.000 0.931 21 R CB 2.053 32.352 30.300 -0.002 0.000 1.206 21 R HN 0.887 nan 8.270 nan 0.000 0.474 22 G N 1.283 110.082 108.800 -0.001 0.000 2.663 22 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 22 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 22 G C -1.170 173.729 174.900 -0.001 0.000 1.288 22 G CA -0.697 44.402 45.100 -0.001 0.000 0.836 22 G HN 0.543 nan 8.290 nan 0.000 0.584 23 K N 0.591 120.990 120.400 -0.001 0.000 2.183 23 K HA 0.686 5.006 4.320 -0.000 0.000 0.274 23 K C 0.845 177.445 176.600 -0.001 0.000 1.009 23 K CA 0.040 56.326 56.287 -0.001 0.000 0.888 23 K CB 1.030 33.529 32.500 -0.001 0.000 1.078 23 K HN 1.518 nan 8.250 nan 0.000 0.459 24 A N 3.623 126.442 122.820 -0.001 0.000 2.520 24 A HA -0.017 4.303 4.320 -0.000 0.000 0.235 24 A C 0.995 178.579 177.584 -0.001 0.000 1.065 24 A CA 0.125 52.161 52.037 -0.001 0.000 0.764 24 A CB 0.348 19.348 19.000 -0.001 0.000 1.002 24 A HN 1.015 nan 8.150 nan 0.000 0.502 25 K N 1.199 121.598 120.400 -0.001 0.000 2.097 25 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 25 K C 2.065 178.664 176.600 -0.001 0.000 1.049 25 K CA 2.088 58.374 56.287 -0.001 0.000 0.933 25 K CB -0.151 32.349 32.500 -0.001 0.000 0.717 25 K HN 0.793 nan 8.250 nan 0.000 0.442 26 R N 0.244 120.743 120.500 -0.001 0.000 2.249 26 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 26 R C 0.929 177.229 176.300 -0.001 0.000 1.121 26 R CA 1.940 58.039 56.100 -0.001 0.000 0.997 26 R CB -0.133 30.166 30.300 -0.001 0.000 0.867 26 R HN 0.313 nan 8.270 nan 0.000 0.465 27 E N -0.958 119.241 120.200 -0.001 0.000 2.489 27 E HA 0.146 4.495 4.350 -0.000 0.000 0.204 27 E C 0.438 177.037 176.600 -0.001 0.000 1.006 27 E CA 0.318 56.717 56.400 -0.001 0.000 0.936 27 E CB 1.110 30.809 29.700 -0.001 0.000 1.002 27 E HN 0.628 nan 8.360 nan 0.000 0.488 28 G N 0.981 109.781 108.800 -0.001 0.000 2.163 28 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.213 28 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.213 28 G C 0.434 175.334 174.900 -0.001 0.000 0.991 28 G CA -0.331 44.768 45.100 -0.001 0.000 0.653 28 G HN 0.424 nan 8.290 nan 0.000 0.518 29 G N -0.563 108.237 108.800 -0.001 0.000 2.504 29 G HA2 0.598 4.558 3.960 -0.000 0.000 0.288 29 G HA3 0.598 4.558 3.960 -0.000 0.000 0.288 29 G C 1.447 176.347 174.900 -0.001 0.000 1.182 29 G CA 0.493 45.592 45.100 -0.001 0.000 0.894 29 G HN 1.230 nan 8.290 nan 0.000 0.521 30 V N -0.860 119.053 119.914 -0.001 0.000 2.794 30 V HA 0.346 4.466 4.120 -0.000 0.000 0.260 30 V C 1.386 177.480 176.094 -0.001 0.000 1.103 30 V CA 1.186 63.485 62.300 -0.001 0.000 1.125 30 V CB -1.824 29.998 31.823 -0.001 0.000 0.702 30 V HN 2.001 nan 8.190 nan 0.000 0.494 31 G N -0.886 107.913 108.800 -0.001 0.000 2.347 31 G HA2 0.139 4.099 3.960 -0.000 0.000 0.341 31 G HA3 0.139 4.099 3.960 -0.000 0.000 0.341 31 G C -1.059 173.841 174.900 -0.001 0.000 1.287 31 G CA -0.603 44.496 45.100 -0.001 0.000 0.984 31 G HN 0.240 nan 8.290 nan 0.000 0.526 32 K N 0.237 120.636 120.400 -0.002 0.000 2.139 32 K HA 0.707 5.027 4.320 -0.000 0.000 0.243 32 K C -0.374 176.225 176.600 -0.002 0.000 0.983 32 K CA -0.559 55.727 56.287 -0.002 0.000 0.890 32 K CB 1.580 34.079 32.500 -0.002 0.000 1.090 32 K HN 0.577 nan 8.250 nan 0.000 0.445 33 K N 1.313 121.712 120.400 -0.002 0.000 2.553 33 K HA 0.202 4.522 4.320 -0.000 0.000 0.250 33 K C -0.978 175.621 176.600 -0.003 0.000 0.953 33 K CA -0.552 55.734 56.287 -0.002 0.000 0.800 33 K CB 1.813 34.312 32.500 -0.002 0.000 1.243 33 K HN 0.404 nan 8.250 nan 0.000 0.435 34 T N 2.102 116.654 114.554 -0.003 0.000 2.750 34 T HA 0.003 4.352 4.350 -0.000 0.000 0.286 34 T C 1.269 175.967 174.700 -0.003 0.000 0.911 34 T CA 0.551 62.649 62.100 -0.003 0.000 1.130 34 T CB 0.326 69.191 68.868 -0.004 0.000 0.873 34 T HN 0.484 nan 8.240 nan 0.000 0.536 35 T N 2.985 117.537 114.554 -0.003 0.000 3.085 35 T HA 0.317 4.667 4.350 -0.000 0.000 0.263 35 T C 0.791 175.489 174.700 -0.003 0.000 1.127 35 T CA 0.653 62.751 62.100 -0.003 0.000 1.103 35 T CB -0.189 68.677 68.868 -0.003 0.000 0.921 35 T HN 0.859 nan 8.240 nan 0.000 0.510 36 G N 0.647 109.445 108.800 -0.004 0.000 1.959 36 G HA2 0.334 4.294 3.960 -0.000 0.000 0.289 36 G HA3 0.334 4.294 3.960 -0.000 0.000 0.289 36 G C -1.102 173.794 174.900 -0.006 0.000 1.705 36 G CA -0.881 44.217 45.100 -0.004 0.000 0.913 36 G HN 0.307 nan 8.290 nan 0.000 0.686 37 I N 1.296 121.862 120.570 -0.006 0.000 2.577 37 I HA 0.719 4.889 4.170 -0.000 0.000 0.300 37 I C 0.603 176.715 176.117 -0.009 0.000 0.990 37 I CA -0.446 60.850 61.300 -0.008 0.000 1.283 37 I CB 1.966 39.961 38.000 -0.007 0.000 1.411 37 I HN 0.499 nan 8.210 nan 0.000 0.515 38 S N 4.116 119.809 115.700 -0.011 0.000 2.550 38 S HA 0.494 4.964 4.470 -0.000 0.000 0.270 38 S C -1.060 173.529 174.600 -0.018 0.000 1.145 38 S CA -0.806 57.386 58.200 -0.013 0.000 0.852 38 S CB 1.704 64.897 63.200 -0.013 0.000 1.119 38 S HN 0.430 nan 8.310 nan 0.000 0.465 39 K N 1.521 121.911 120.400 -0.017 0.000 2.143 39 K HA 0.750 5.070 4.320 -0.000 0.000 0.272 39 K C -0.559 176.021 176.600 -0.033 0.000 1.001 39 K CA -0.370 55.903 56.287 -0.023 0.000 0.915 39 K CB 0.766 33.256 32.500 -0.017 0.000 1.047 39 K HN 0.712 nan 8.250 nan 0.000 0.458 40 R N 0.618 121.087 120.500 -0.052 0.000 2.690 40 R HA 0.509 4.848 4.340 -0.000 0.000 0.269 40 R C -1.383 174.840 176.300 -0.129 0.000 1.037 40 R CA -0.892 55.160 56.100 -0.081 0.000 0.877 40 R CB 0.680 30.933 30.300 -0.078 0.000 1.255 40 R HN 0.465 nan 8.270 nan 0.000 0.467 41 R N 0.782 121.146 120.500 -0.226 0.000 2.664 41 R HA 0.450 4.790 4.340 -0.000 0.000 0.286 41 R C -0.770 175.195 176.300 -0.559 0.000 0.967 41 R CA -1.007 54.883 56.100 -0.349 0.000 0.933 41 R CB 2.185 32.266 30.300 -0.365 0.000 1.146 41 R HN 0.598 nan 8.270 nan 0.000 0.468 42 Q N 2.193 121.754 119.800 -0.397 0.000 2.325 42 Q HA 0.287 4.627 4.340 -0.000 0.000 0.262 42 Q C -1.219 174.653 176.000 -0.213 0.000 0.968 42 Q CA -0.395 55.224 55.803 -0.306 0.000 0.877 42 Q CB 1.656 30.316 28.738 -0.129 0.000 1.253 42 Q HN 0.514 nan 8.270 nan 0.000 0.448 43 Y N 2.125 122.428 120.300 0.005 0.000 2.323 43 Y HA 0.332 4.881 4.550 -0.000 0.000 0.331 43 Y C -1.781 174.123 175.900 0.006 0.000 1.092 43 Y CA -2.662 55.440 58.100 0.005 0.000 1.150 43 Y CB 0.764 39.227 38.460 0.006 0.000 1.200 43 Y HN 0.454 nan 8.280 nan 0.000 0.472 44 P HA -0.049 nan 4.420 nan 0.000 0.271 44 P C -0.546 176.808 177.300 0.090 0.000 1.226 44 P CA -0.172 62.985 63.100 0.095 0.000 0.765 44 P CB 0.341 32.078 31.700 0.062 0.000 0.835 45 N N 4.572 123.318 118.700 0.076 0.000 2.454 45 N HA 0.051 4.791 4.740 -0.000 0.000 0.285 45 N C -0.298 175.246 175.510 0.057 0.000 1.233 45 N CA -0.324 52.766 53.050 0.066 0.000 1.036 45 N CB -0.268 38.254 38.487 0.058 0.000 1.423 45 N HN 0.365 nan 8.380 nan 0.000 0.495 46 L N 0.034 121.287 121.223 0.050 0.000 2.330 46 L HA 0.635 4.975 4.340 -0.000 0.000 0.271 46 L C -0.755 176.142 176.870 0.044 0.000 1.013 46 L CA -0.956 53.913 54.840 0.048 0.000 0.816 46 L CB 1.894 43.977 42.059 0.040 0.000 1.287 46 L HN 0.306 nan 8.230 nan 0.000 0.435 47 Q N 1.187 121.020 119.800 0.056 0.000 3.093 47 Q HA 0.527 4.866 4.340 -0.000 0.000 0.330 47 Q C -1.388 174.655 176.000 0.071 0.000 0.947 47 Q CA -1.025 54.810 55.803 0.054 0.000 0.801 47 Q CB 1.436 30.206 28.738 0.053 0.000 1.470 47 Q HN 0.536 nan 8.270 nan 0.000 0.498 48 K N 0.498 120.940 120.400 0.069 0.000 2.213 48 K HA 0.534 4.854 4.320 -0.000 0.000 0.270 48 K C -1.030 175.637 176.600 0.111 0.000 1.002 48 K CA -0.252 56.086 56.287 0.084 0.000 0.868 48 K CB 1.437 33.971 32.500 0.057 0.000 1.093 48 K HN 0.168 nan 8.250 nan 0.000 0.454 49 V N 4.017 124.025 119.914 0.157 0.000 2.350 49 V HA 0.395 4.515 4.120 -0.000 0.000 0.285 49 V C -0.352 175.851 176.094 0.181 0.000 1.014 49 V CA -0.817 61.590 62.300 0.179 0.000 0.831 49 V CB 1.293 33.228 31.823 0.187 0.000 1.000 49 V HN 0.575 nan 8.190 nan 0.000 0.433 50 R N 3.046 123.624 120.500 0.129 0.000 2.294 50 R HA 0.780 5.120 4.340 -0.000 0.000 0.319 50 R C -1.290 175.047 176.300 0.063 0.000 0.984 50 R CA -0.295 55.861 56.100 0.094 0.000 0.861 50 R CB 1.818 32.160 30.300 0.069 0.000 1.104 50 R HN 0.506 nan 8.270 nan 0.000 0.451 51 V N 6.271 126.208 119.914 0.037 0.000 2.655 51 V HA 0.243 4.363 4.120 -0.000 0.000 0.301 51 V C 0.377 176.468 176.094 -0.005 0.000 1.082 51 V CA -0.851 61.432 62.300 -0.030 0.000 0.899 51 V CB 1.536 33.236 31.823 -0.206 0.000 1.014 51 V HN 0.976 nan 8.190 nan 0.000 0.429 52 R N 5.639 126.138 120.500 -0.002 0.000 2.326 52 R HA -0.066 4.274 4.340 -0.000 0.000 0.216 52 R C 0.545 176.845 176.300 0.001 0.000 1.064 52 R CA 1.557 57.658 56.100 0.003 0.000 0.827 52 R CB -1.235 29.069 30.300 0.006 0.000 0.809 52 R HN 1.337 nan 8.270 nan 0.000 0.430 53 V N 0.305 120.216 119.914 -0.005 0.000 3.565 53 V HA -0.026 4.094 4.120 -0.000 0.000 0.508 53 V C 1.117 177.212 176.094 0.003 0.000 0.682 53 V CA 1.065 63.364 62.300 -0.002 0.000 2.059 53 V CB -1.716 30.110 31.823 0.004 0.000 2.484 53 V HN 1.306 nan 8.190 nan 0.000 0.510 54 A N 3.551 126.373 122.820 0.002 0.000 5.150 54 A HA -0.198 4.122 4.320 -0.000 0.000 0.324 54 A C 1.939 179.524 177.584 0.002 0.000 1.862 54 A CA 2.794 54.833 52.037 0.002 0.000 0.710 54 A CB -1.701 17.300 19.000 0.003 0.000 1.367 54 A HN 2.789 nan 8.150 nan 0.000 0.380 55 G N -2.728 106.072 108.800 0.001 0.000 2.659 55 G HA2 0.406 4.366 3.960 -0.000 0.000 0.197 55 G HA3 0.406 4.366 3.960 -0.000 0.000 0.197 55 G C 0.673 175.573 174.900 -0.001 0.000 1.099 55 G CA 1.061 46.161 45.100 0.000 0.000 0.759 55 G HN 0.749 nan 8.290 nan 0.000 0.715 56 Q N 0.330 120.128 119.800 -0.003 0.000 2.492 56 Q HA 0.305 4.645 4.340 -0.000 0.000 0.184 56 Q C 0.796 176.793 176.000 -0.004 0.000 1.126 56 Q CA -0.048 55.751 55.803 -0.006 0.000 1.196 56 Q CB 0.832 29.563 28.738 -0.013 0.000 1.240 56 Q HN 0.411 nan 8.270 nan 0.000 0.651 57 E N -0.256 119.938 120.200 -0.009 0.000 2.207 57 E HA 0.132 4.482 4.350 -0.000 0.000 0.197 57 E C 0.079 176.677 176.600 -0.003 0.000 0.914 57 E CA -0.108 56.291 56.400 -0.003 0.000 0.914 57 E CB 0.511 30.208 29.700 -0.005 0.000 0.893 57 E HN 0.532 nan 8.360 nan 0.000 0.479 58 I N 2.732 123.282 120.570 -0.032 0.000 7.683 58 I HA -0.230 3.940 4.170 -0.000 0.000 0.126 58 I C -0.507 175.579 176.117 -0.052 0.000 1.653 58 I CA 0.676 61.930 61.300 -0.077 0.000 2.302 58 I CB -0.051 37.914 38.000 -0.057 0.000 3.342 58 I HN 0.327 nan 8.210 nan 0.000 0.243 59 T N 4.854 119.333 114.554 -0.124 0.000 2.948 59 T HA 0.805 5.155 4.350 -0.000 0.000 0.285 59 T C -0.540 174.050 174.700 -0.182 0.000 1.019 59 T CA -0.614 61.469 62.100 -0.028 0.000 1.013 59 T CB 1.753 70.614 68.868 -0.012 0.000 1.117 59 T HN 0.433 nan 8.240 nan 0.000 0.533 60 F N -0.327 119.618 119.950 -0.008 0.000 2.569 60 F HA 0.526 5.053 4.527 -0.000 0.000 0.312 60 F C 0.541 176.346 175.800 0.008 0.000 1.109 60 F CA -1.111 56.888 58.000 -0.001 0.000 0.919 60 F CB 2.490 41.492 39.000 0.002 0.000 1.211 60 F HN 0.416 nan 8.300 nan 0.000 0.446 61 R N 2.541 123.147 120.500 0.176 0.000 2.522 61 R HA 0.544 4.884 4.340 -0.000 0.000 0.290 61 R C -1.411 174.968 176.300 0.131 0.000 1.216 61 R CA -0.421 55.742 56.100 0.105 0.000 1.250 61 R CB 1.488 31.812 30.300 0.040 0.000 1.143 61 R HN 0.386 nan 8.270 nan 0.000 0.553 62 V N 1.486 121.483 119.914 0.137 0.000 2.686 62 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 62 V C -0.309 175.836 176.094 0.084 0.000 1.065 62 V CA -0.768 61.598 62.300 0.110 0.000 0.894 62 V CB 1.827 33.729 31.823 0.130 0.000 1.004 62 V HN 0.793 nan 8.190 nan 0.000 0.424 63 A N 5.060 127.913 122.820 0.056 0.000 2.587 63 A HA 0.482 4.802 4.320 -0.000 0.000 0.233 63 A C 1.753 179.395 177.584 0.097 0.000 1.049 63 A CA 0.799 52.875 52.037 0.064 0.000 0.754 63 A CB 0.106 19.131 19.000 0.041 0.000 0.977 63 A HN 2.195 nan 8.150 nan 0.000 0.509 64 A N 2.804 125.673 122.820 0.082 0.000 1.896 64 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 64 A C 2.600 180.237 177.584 0.088 0.000 1.206 64 A CA 3.379 55.460 52.037 0.073 0.000 0.647 64 A CB -1.678 17.353 19.000 0.053 0.000 0.828 64 A HN 2.018 nan 8.150 nan 0.000 0.455 65 S N 0.008 115.777 115.700 0.115 0.000 2.401 65 S HA -0.348 4.122 4.470 -0.000 0.000 0.236 65 S C 1.589 176.250 174.600 0.102 0.000 1.058 65 S CA 2.112 60.389 58.200 0.128 0.000 1.151 65 S CB -1.106 62.234 63.200 0.233 0.000 1.049 65 S HN 0.706 nan 8.310 nan 0.000 0.432 66 H N 1.361 120.438 119.070 0.011 0.000 2.553 66 H HA 0.413 4.969 4.556 -0.000 0.000 0.269 66 H C 1.610 176.939 175.328 0.001 0.000 1.011 66 H CA 0.108 56.158 56.048 0.005 0.000 1.150 66 H CB -0.721 29.045 29.762 0.007 0.000 1.339 66 H HN 0.407 nan 8.280 nan 0.000 0.604 67 I N 1.480 122.111 120.570 0.102 0.000 2.145 67 I HA -0.250 3.920 4.170 -0.000 0.000 0.244 67 I C -0.283 175.890 176.117 0.094 0.000 1.075 67 I CA 1.353 62.704 61.300 0.084 0.000 1.332 67 I CB -1.027 37.011 38.000 0.064 0.000 1.033 67 I HN 0.295 nan 8.210 nan 0.000 0.410 68 P HA -0.188 nan 4.420 nan 0.000 0.220 68 P C 1.362 178.700 177.300 0.062 0.000 1.148 68 P CA 1.449 64.569 63.100 0.033 0.000 0.803 68 P CB -0.034 31.635 31.700 -0.052 0.000 0.782 69 K N 0.370 120.775 120.400 0.009 0.000 2.281 69 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 69 K C 1.913 178.478 176.600 -0.058 0.000 1.046 69 K CA 0.865 57.145 56.287 -0.011 0.000 0.938 69 K CB -1.155 31.356 32.500 0.019 0.000 0.737 69 K HN -0.055 nan 8.250 nan 0.000 0.458 70 V N -0.232 119.624 119.914 -0.098 0.000 2.379 70 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 70 V C 1.172 177.098 176.094 -0.281 0.000 1.044 70 V CA 1.371 63.451 62.300 -0.366 0.000 1.036 70 V CB -0.520 30.983 31.823 -0.534 0.000 0.664 70 V HN 0.246 nan 8.190 nan 0.000 0.453 71 Y N 0.236 120.440 120.300 -0.159 0.000 2.519 71 Y HA 0.045 4.595 4.550 -0.000 0.000 0.311 71 Y C 2.211 178.066 175.900 -0.075 0.000 1.207 71 Y CA 0.314 58.355 58.100 -0.098 0.000 1.289 71 Y CB -0.311 38.107 38.460 -0.069 0.000 1.059 71 Y HN 0.367 nan 8.280 nan 0.000 0.507 72 E N -0.561 119.645 120.200 0.011 0.000 2.110 72 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 72 E C 2.000 178.584 176.600 -0.027 0.000 0.950 72 E CA 0.263 56.663 56.400 -0.000 0.000 0.840 72 E CB -0.083 29.611 29.700 -0.009 0.000 0.809 72 E HN 0.397 nan 8.360 nan 0.000 0.465 73 L N 1.263 122.448 121.223 -0.064 0.000 2.042 73 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 73 L C 2.544 179.384 176.870 -0.051 0.000 1.076 73 L CA 0.882 55.690 54.840 -0.053 0.000 0.749 73 L CB -0.610 41.407 42.059 -0.070 0.000 0.893 73 L HN 0.033 nan 8.230 nan 0.000 0.432 74 V N -0.285 119.568 119.914 -0.100 0.000 2.407 74 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 74 V C 2.447 178.519 176.094 -0.037 0.000 1.055 74 V CA 1.908 64.155 62.300 -0.087 0.000 1.049 74 V CB -0.447 31.270 31.823 -0.176 0.000 0.662 74 V HN 0.393 nan 8.190 nan 0.000 0.455 75 E N 1.257 121.445 120.200 -0.021 0.000 2.016 75 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 75 E C 1.982 178.583 176.600 0.001 0.000 0.985 75 E CA 0.912 57.313 56.400 0.002 0.000 0.802 75 E CB -0.180 29.529 29.700 0.016 0.000 0.762 75 E HN 0.689 nan 8.360 nan 0.000 0.448 76 R N -0.247 120.252 120.500 -0.001 0.000 3.298 76 R HA 0.367 4.707 4.340 -0.000 0.000 0.249 76 R C 0.644 176.946 176.300 0.002 0.000 1.563 76 R CA 0.542 56.643 56.100 0.002 0.000 1.378 76 R CB 0.379 30.681 30.300 0.002 0.000 1.250 76 R HN 0.068 nan 8.270 nan 0.000 0.580 77 A N 1.007 123.827 122.820 0.001 0.000 2.211 77 A HA 0.119 4.439 4.320 -0.000 0.000 0.208 77 A C 1.285 178.871 177.584 0.004 0.000 1.250 77 A CA -0.252 51.787 52.037 0.004 0.000 0.935 77 A CB 0.311 19.313 19.000 0.002 0.000 0.982 77 A HN 0.259 nan 8.150 nan 0.000 0.490 78 K N 0.479 120.881 120.400 0.003 0.000 2.611 78 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 78 K C 1.263 177.866 176.600 0.004 0.000 1.026 78 K CA 0.524 56.814 56.287 0.004 0.000 1.063 78 K CB -0.041 32.461 32.500 0.004 0.000 0.839 78 K HN 0.416 nan 8.250 nan 0.000 0.505 79 G N 0.079 108.882 108.800 0.005 0.000 2.939 79 G HA2 0.119 4.079 3.960 -0.000 0.000 0.216 79 G HA3 0.119 4.079 3.960 -0.000 0.000 0.216 79 G C 0.197 175.100 174.900 0.005 0.000 1.125 79 G CA -0.150 44.953 45.100 0.005 0.000 0.766 79 G HN -0.037 nan 8.290 nan 0.000 0.541 80 L N -0.748 120.479 121.223 0.006 0.000 2.397 80 L HA 0.522 4.862 4.340 -0.000 0.000 0.266 80 L C 0.660 177.533 176.870 0.005 0.000 1.040 80 L CA -0.872 53.972 54.840 0.006 0.000 0.800 80 L CB 0.916 42.980 42.059 0.008 0.000 1.324 80 L HN -0.163 nan 8.230 nan 0.000 0.469 81 K N 1.257 121.660 120.400 0.005 0.000 2.778 81 K HA 0.306 4.626 4.320 -0.000 0.000 0.238 81 K C -1.233 175.369 176.600 0.003 0.000 1.233 81 K CA -0.376 55.913 56.287 0.004 0.000 1.195 81 K CB -0.173 32.329 32.500 0.003 0.000 1.743 81 K HN 0.281 nan 8.250 nan 0.000 0.418 82 L N 2.660 123.885 121.223 0.004 0.000 2.407 82 L HA 0.296 4.636 4.340 -0.000 0.000 0.282 82 L C 0.243 177.115 176.870 0.002 0.000 1.110 82 L CA 0.508 55.351 54.840 0.004 0.000 0.863 82 L CB -0.387 41.675 42.059 0.006 0.000 1.207 82 L HN 0.511 nan 8.230 nan 0.000 0.454 83 E N 1.335 121.535 120.200 0.001 0.000 2.350 83 E HA 0.762 5.112 4.350 -0.000 0.000 0.243 83 E C -0.683 175.916 176.600 -0.003 0.000 0.959 83 E CA 0.001 56.401 56.400 -0.001 0.000 0.883 83 E CB 1.482 31.182 29.700 -0.000 0.000 1.820 83 E HN 0.603 nan 8.360 nan 0.000 0.441 84 G N 0.692 109.490 108.800 -0.003 0.000 3.129 84 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.686 84 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.686 84 G C -0.090 174.806 174.900 -0.007 0.000 0.989 84 G CA 0.070 45.167 45.100 -0.005 0.000 0.810 84 G HN 0.539 nan 8.290 nan 0.000 0.539 85 L N 2.094 123.313 121.223 -0.007 0.000 3.566 85 L HA 0.213 4.553 4.340 -0.000 0.000 0.256 85 L C 1.382 178.245 176.870 -0.013 0.000 1.404 85 L CA 0.714 55.548 54.840 -0.009 0.000 1.080 85 L CB -0.633 41.421 42.059 -0.008 0.000 1.522 85 L HN 0.768 nan 8.230 nan 0.000 0.430 86 S N -1.178 114.514 115.700 -0.014 0.000 2.497 86 S HA 0.297 4.767 4.470 -0.000 0.000 0.193 86 S C -1.275 173.311 174.600 -0.024 0.000 1.360 86 S CA -1.157 57.032 58.200 -0.018 0.000 1.204 86 S CB 0.399 63.590 63.200 -0.015 0.000 1.171 86 S HN 0.290 nan 8.310 nan 0.000 0.502 87 P HA -0.223 nan 4.420 nan 0.000 0.221 87 P C 1.330 178.597 177.300 -0.055 0.000 1.141 87 P CA 1.046 64.122 63.100 -0.039 0.000 0.794 87 P CB 0.254 31.930 31.700 -0.040 0.000 0.764 88 K N 1.361 121.732 120.400 -0.049 0.000 1.991 88 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 88 K C 1.963 178.534 176.600 -0.047 0.000 1.045 88 K CA 1.611 57.864 56.287 -0.056 0.000 0.937 88 K CB -0.607 31.867 32.500 -0.043 0.000 0.720 88 K HN 0.078 nan 8.250 nan 0.000 0.438 89 E N 0.819 121.000 120.200 -0.031 0.000 2.110 89 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 89 E C 2.042 178.633 176.600 -0.016 0.000 0.988 89 E CA 1.157 57.544 56.400 -0.021 0.000 0.804 89 E CB -0.095 29.596 29.700 -0.014 0.000 0.745 89 E HN 0.257 nan 8.360 nan 0.000 0.458 90 I N 1.535 122.094 120.570 -0.018 0.000 2.099 90 I HA -0.295 3.875 4.170 -0.000 0.000 0.239 90 I C 2.389 178.506 176.117 -0.001 0.000 1.066 90 I CA 1.545 62.841 61.300 -0.006 0.000 1.324 90 I CB -1.237 36.758 38.000 -0.007 0.000 1.037 90 I HN 0.086 nan 8.210 nan 0.000 0.401 91 K N 1.487 121.867 120.400 -0.034 0.000 1.987 91 K HA -0.302 4.017 4.320 -0.000 0.000 0.216 91 K C 2.210 178.802 176.600 -0.013 0.000 1.051 91 K CA 2.492 58.744 56.287 -0.058 0.000 0.942 91 K CB -0.152 32.232 32.500 -0.193 0.000 0.722 91 K HN 0.082 nan 8.250 nan 0.000 0.444 92 K N 1.274 121.655 120.400 -0.031 0.000 2.030 92 K HA -0.269 4.051 4.320 -0.000 0.000 0.222 92 K C 1.970 178.578 176.600 0.013 0.000 1.056 92 K CA 2.385 58.665 56.287 -0.011 0.000 0.957 92 K CB -0.775 31.715 32.500 -0.017 0.000 0.727 92 K HN 0.194 nan 8.250 nan 0.000 0.452 93 E N 0.517 120.724 120.200 0.011 0.000 2.108 93 E HA -0.186 4.163 4.350 -0.000 0.000 0.203 93 E C 1.191 177.811 176.600 0.034 0.000 1.022 93 E CA 1.436 57.847 56.400 0.019 0.000 0.823 93 E CB -0.453 29.255 29.700 0.014 0.000 0.744 93 E HN 0.465 nan 8.360 nan 0.000 0.456 94 L N 1.539 122.794 121.223 0.054 0.000 4.127 94 L HA -0.127 4.212 4.340 -0.000 0.000 0.248 94 L C 0.604 177.522 176.870 0.080 0.000 1.496 94 L CA 0.031 54.917 54.840 0.077 0.000 1.022 94 L CB -0.676 41.468 42.059 0.142 0.000 1.484 94 L HN 0.109 nan 8.230 nan 0.000 0.436 95 L N -1.579 119.675 121.223 0.052 0.000 4.605 95 L HA -0.379 3.961 4.340 -0.000 0.000 0.441 95 L C 0.703 177.611 176.870 0.063 0.000 1.115 95 L CA 2.162 57.030 54.840 0.048 0.000 0.959 95 L CB -2.766 39.319 42.059 0.043 0.000 1.867 95 L HN 0.636 nan 8.230 nan 0.000 0.980 96 K N 0.000 120.449 120.400 0.082 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