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 3kcr_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 176.404 177.584 -1.967 0.000 1.274 1 A CA 0.000 51.445 52.037 -0.987 0.000 0.836 1 A CB 0.000 18.762 19.000 -0.396 0.000 0.831 2 A N -0.114 121.827 122.820 -1.465 0.000 1.967 2 A HA 0.212 4.532 4.320 -0.000 0.000 0.231 2 A C 0.201 177.692 177.584 -0.156 0.000 2.880 2 A CA 0.546 52.158 52.037 -0.707 0.000 2.069 2 A CB -1.858 16.887 19.000 -0.426 0.000 0.225 2 A HN 0.906 nan 8.150 nan 0.000 0.907 3 K N 0.422 120.765 120.400 -0.096 0.000 2.585 3 K HA 0.075 4.394 4.320 -0.000 0.000 0.194 3 K C 0.773 177.320 176.600 -0.088 0.000 1.037 3 K CA 1.665 57.957 56.287 0.007 0.000 0.964 3 K CB -0.510 31.925 32.500 -0.108 0.000 0.787 3 K HN 0.933 nan 8.250 nan 0.000 0.488 4 I N -3.704 116.839 120.570 -0.045 0.000 3.174 4 I HA 0.563 4.733 4.170 -0.000 0.000 0.313 4 I C -0.685 175.441 176.117 0.015 0.000 1.155 4 I CA -1.473 59.799 61.300 -0.047 0.000 0.977 4 I CB 2.231 40.204 38.000 -0.046 0.000 1.248 4 I HN -0.240 nan 8.210 nan 0.000 0.453 5 R N 0.408 120.925 120.500 0.029 0.000 2.826 5 R HA 0.394 4.734 4.340 -0.000 0.000 0.269 5 R C -0.640 175.690 176.300 0.051 0.000 1.031 5 R CA -0.916 55.215 56.100 0.052 0.000 0.900 5 R CB 1.521 31.866 30.300 0.076 0.000 1.318 5 R HN 0.817 nan 8.270 nan 0.000 0.447 6 R N 0.489 121.021 120.500 0.053 0.000 2.849 6 R HA 0.185 4.525 4.340 -0.000 0.000 0.238 6 R C -0.740 175.593 176.300 0.055 0.000 1.403 6 R CA 0.474 56.602 56.100 0.047 0.000 1.303 6 R CB -0.093 30.233 30.300 0.042 0.000 1.191 6 R HN 0.322 nan 8.270 nan 0.000 0.533 7 D N 0.584 121.025 120.400 0.068 0.000 2.785 7 D HA 0.108 4.748 4.640 -0.000 0.000 0.324 7 D C -0.985 175.379 176.300 0.107 0.000 1.523 7 D CA -0.200 53.850 54.000 0.082 0.000 0.789 7 D CB 0.768 41.622 40.800 0.090 0.000 1.171 7 D HN 0.172 nan 8.370 nan 0.000 0.447 8 D N 1.281 121.739 120.400 0.098 0.000 2.375 8 D HA 0.117 4.757 4.640 -0.000 0.000 0.247 8 D C -0.120 176.242 176.300 0.103 0.000 1.061 8 D CA -0.262 53.812 54.000 0.122 0.000 0.834 8 D CB 2.086 42.951 40.800 0.107 0.000 1.247 8 D HN -0.060 nan 8.370 nan 0.000 0.489 9 E N 2.278 122.553 120.200 0.126 0.000 1.993 9 E HA 0.316 4.666 4.350 -0.000 0.000 0.271 9 E C -0.578 176.090 176.600 0.114 0.000 1.008 9 E CA -0.647 55.814 56.400 0.102 0.000 0.814 9 E CB 0.526 30.290 29.700 0.107 0.000 1.098 9 E HN 0.295 nan 8.360 nan 0.000 0.407 10 V N 2.498 122.460 119.914 0.080 0.000 2.612 10 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 10 V C 0.616 176.745 176.094 0.059 0.000 1.046 10 V CA -0.524 61.820 62.300 0.073 0.000 0.946 10 V CB 1.635 33.492 31.823 0.057 0.000 1.003 10 V HN 0.790 nan 8.190 nan 0.000 0.459 11 I N 1.889 122.493 120.570 0.057 0.000 4.139 11 I HA 0.374 4.544 4.170 -0.000 0.000 0.320 11 I C -0.086 176.051 176.117 0.034 0.000 1.290 11 I CA 0.289 61.617 61.300 0.047 0.000 1.253 11 I CB 0.885 38.919 38.000 0.057 0.000 1.122 11 I HN 0.717 nan 8.210 nan 0.000 0.421 12 V N 0.992 120.925 119.914 0.032 0.000 3.570 12 V HA -0.279 3.841 4.120 -0.000 0.000 0.510 12 V C 0.361 176.467 176.094 0.020 0.000 0.682 12 V CA 0.657 62.971 62.300 0.023 0.000 2.063 12 V CB -0.889 30.946 31.823 0.019 0.000 2.487 12 V HN 0.309 nan 8.190 nan 0.000 0.510 13 L N -0.210 121.023 121.223 0.015 0.000 2.902 13 L HA 0.176 4.516 4.340 -0.000 0.000 0.254 13 L C 1.031 177.907 176.870 0.009 0.000 1.115 13 L CA 0.532 55.380 54.840 0.012 0.000 0.947 13 L CB 0.867 42.932 42.059 0.010 0.000 1.369 13 L HN 0.861 nan 8.230 nan 0.000 0.538 14 T N 1.367 115.926 114.554 0.009 0.000 2.930 14 T HA 0.267 4.617 4.350 -0.000 0.000 0.306 14 T C 0.763 175.467 174.700 0.008 0.000 1.045 14 T CA 0.053 62.157 62.100 0.007 0.000 1.134 14 T CB 1.151 70.023 68.868 0.007 0.000 0.961 14 T HN 0.272 nan 8.240 nan 0.000 0.545 15 G N 1.245 110.048 108.800 0.006 0.000 2.414 15 G HA2 0.228 4.188 3.960 -0.000 0.000 0.236 15 G HA3 0.228 4.188 3.960 -0.000 0.000 0.236 15 G C 0.287 175.191 174.900 0.007 0.000 1.293 15 G CA -0.555 44.549 45.100 0.006 0.000 0.869 15 G HN 0.847 nan 8.290 nan 0.000 0.556 16 K N 0.627 121.031 120.400 0.007 0.000 3.509 16 K HA -0.146 4.174 4.320 -0.000 0.000 0.302 16 K C 0.090 176.695 176.600 0.008 0.000 1.355 16 K CA 1.385 57.677 56.287 0.008 0.000 0.953 16 K CB -0.902 31.602 32.500 0.007 0.000 1.321 16 K HN 0.583 nan 8.250 nan 0.000 0.461 17 D N -0.012 120.393 120.400 0.009 0.000 2.266 17 D HA -0.008 4.632 4.640 -0.000 0.000 0.304 17 D C -0.067 176.241 176.300 0.013 0.000 1.080 17 D CA 0.067 54.073 54.000 0.011 0.000 0.850 17 D CB 0.447 41.253 40.800 0.011 0.000 1.515 17 D HN 0.357 nan 8.370 nan 0.000 0.531 18 K N 0.864 121.271 120.400 0.012 0.000 2.414 18 K HA 0.336 4.656 4.320 -0.000 0.000 0.272 18 K C 1.068 177.677 176.600 0.015 0.000 0.993 18 K CA 0.763 57.059 56.287 0.014 0.000 0.964 18 K CB 0.570 33.077 32.500 0.012 0.000 0.925 18 K HN 0.017 nan 8.250 nan 0.000 0.487 19 G N 1.223 110.034 108.800 0.018 0.000 2.179 19 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 19 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 19 G C -0.491 174.419 174.900 0.016 0.000 0.977 19 G CA 0.366 45.477 45.100 0.018 0.000 0.641 19 G HN 0.598 nan 8.290 nan 0.000 0.533 20 K N 0.946 121.356 120.400 0.017 0.000 2.394 20 K HA 0.473 4.793 4.320 -0.000 0.000 0.260 20 K C 0.691 177.301 176.600 0.017 0.000 0.967 20 K CA -0.789 55.506 56.287 0.013 0.000 0.855 20 K CB 1.367 33.873 32.500 0.010 0.000 1.101 20 K HN 0.205 nan 8.250 nan 0.000 0.433 21 R N 0.833 121.341 120.500 0.013 0.000 2.541 21 R HA 0.646 4.986 4.340 -0.000 0.000 0.263 21 R C 0.318 176.625 176.300 0.011 0.000 1.112 21 R CA -0.695 55.416 56.100 0.017 0.000 1.170 21 R CB 1.109 31.412 30.300 0.006 0.000 1.167 21 R HN 0.823 nan 8.270 nan 0.000 0.582 22 G N 0.440 109.249 108.800 0.016 0.000 2.352 22 G HA2 0.080 4.040 3.960 -0.000 0.000 0.302 22 G HA3 0.080 4.040 3.960 -0.000 0.000 0.302 22 G C -1.808 173.105 174.900 0.022 0.000 1.370 22 G CA -0.897 44.209 45.100 0.010 0.000 0.918 22 G HN 0.315 nan 8.290 nan 0.000 0.610 23 K N -0.712 119.700 120.400 0.019 0.000 2.098 23 K HA 0.689 5.009 4.320 -0.000 0.000 0.257 23 K C -0.026 176.591 176.600 0.029 0.000 0.999 23 K CA -0.522 55.782 56.287 0.028 0.000 0.924 23 K CB 1.537 34.051 32.500 0.023 0.000 1.028 23 K HN 0.537 nan 8.250 nan 0.000 0.466 24 V N 5.933 125.868 119.914 0.035 0.000 2.288 24 V HA 0.137 4.257 4.120 -0.000 0.000 0.266 24 V C 0.805 176.916 176.094 0.029 0.000 1.048 24 V CA -0.389 61.931 62.300 0.032 0.000 0.842 24 V CB 0.700 32.545 31.823 0.037 0.000 1.064 24 V HN 0.774 nan 8.190 nan 0.000 0.472 25 K N 3.053 123.466 120.400 0.023 0.000 2.020 25 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 25 K C 0.782 177.395 176.600 0.021 0.000 1.050 25 K CA 1.799 58.098 56.287 0.020 0.000 0.929 25 K CB -0.011 32.498 32.500 0.016 0.000 0.714 25 K HN 0.646 nan 8.250 nan 0.000 0.443 26 N N -1.465 117.247 118.700 0.020 0.000 2.504 26 N HA 0.195 4.935 4.740 -0.000 0.000 0.268 26 N C -2.047 173.474 175.510 0.019 0.000 1.184 26 N CA -0.493 52.569 53.050 0.020 0.000 0.875 26 N CB 1.997 40.493 38.487 0.016 0.000 1.630 26 N HN -0.240 nan 8.380 nan 0.000 0.486 27 V N 3.055 122.980 119.914 0.018 0.000 2.427 27 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 27 V C 0.250 176.350 176.094 0.011 0.000 1.034 27 V CA -0.558 61.752 62.300 0.016 0.000 0.893 27 V CB 1.085 32.918 31.823 0.018 0.000 0.982 27 V HN 0.565 nan 8.190 nan 0.000 0.452 28 L N 3.308 124.536 121.223 0.009 0.000 2.448 28 L HA 0.460 4.800 4.340 -0.000 0.000 0.258 28 L C 0.936 177.807 176.870 0.001 0.000 1.104 28 L CA -0.120 54.723 54.840 0.005 0.000 0.800 28 L CB 1.922 43.984 42.059 0.005 0.000 1.241 28 L HN 0.792 nan 8.230 nan 0.000 0.472 29 S N -2.960 112.739 115.700 -0.001 0.000 2.749 29 S HA 0.126 4.596 4.470 -0.000 0.000 0.246 29 S C 0.602 175.199 174.600 -0.006 0.000 1.023 29 S CA -0.462 57.735 58.200 -0.006 0.000 1.012 29 S CB 0.518 63.713 63.200 -0.007 0.000 0.942 29 S HN 0.467 nan 8.310 nan 0.000 0.531 30 S N 1.269 116.967 115.700 -0.003 0.000 2.605 30 S HA 0.448 4.918 4.470 -0.000 0.000 0.217 30 S C 1.615 176.213 174.600 -0.003 0.000 0.958 30 S CA 0.313 58.512 58.200 -0.002 0.000 0.919 30 S CB 0.013 63.214 63.200 0.000 0.000 0.780 30 S HN 1.080 nan 8.310 nan 0.000 0.507 31 G N 1.651 110.448 108.800 -0.004 0.000 2.184 31 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 31 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 31 G C -0.016 174.883 174.900 -0.001 0.000 0.975 31 G CA 0.422 45.519 45.100 -0.005 0.000 0.642 31 G HN 0.502 nan 8.290 nan 0.000 0.536 32 K N -0.637 119.764 120.400 0.001 0.000 2.306 32 K HA 0.838 5.158 4.320 -0.000 0.000 0.236 32 K C 0.171 176.775 176.600 0.006 0.000 1.013 32 K CA -0.460 55.830 56.287 0.005 0.000 0.857 32 K CB 2.767 35.270 32.500 0.005 0.000 1.214 32 K HN 0.672 nan 8.250 nan 0.000 0.449 33 V N -2.504 117.415 119.914 0.010 0.000 3.167 33 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 33 V C -0.999 175.103 176.094 0.013 0.000 1.207 33 V CA -1.158 61.150 62.300 0.012 0.000 1.059 33 V CB 1.543 33.376 31.823 0.016 0.000 1.079 33 V HN 0.648 nan 8.190 nan 0.000 0.446 34 I N 1.433 122.012 120.570 0.015 0.000 2.382 34 I HA 0.631 4.801 4.170 -0.000 0.000 0.285 34 I C -0.692 175.435 176.117 0.016 0.000 1.007 34 I CA -0.813 60.495 61.300 0.014 0.000 1.142 34 I CB 1.586 39.593 38.000 0.012 0.000 1.289 34 I HN 0.397 nan 8.210 nan 0.000 0.453 35 V N 5.318 125.241 119.914 0.016 0.000 2.547 35 V HA 0.215 4.335 4.120 -0.000 0.000 0.299 35 V C 0.382 176.484 176.094 0.013 0.000 1.040 35 V CA -0.916 61.394 62.300 0.017 0.000 0.913 35 V CB 1.831 33.665 31.823 0.018 0.000 0.992 35 V HN 0.770 nan 8.190 nan 0.000 0.449 36 E N 2.983 123.190 120.200 0.012 0.000 2.341 36 E HA 0.175 4.525 4.350 -0.000 0.000 0.256 36 E C 1.018 177.622 176.600 0.008 0.000 1.125 36 E CA 0.702 57.107 56.400 0.009 0.000 0.939 36 E CB -0.079 29.625 29.700 0.007 0.000 0.991 36 E HN 1.194 nan 8.360 nan 0.000 0.458 37 G N 3.795 112.599 108.800 0.007 0.000 2.179 37 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 37 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 37 G C 0.705 175.609 174.900 0.007 0.000 0.977 37 G CA 0.305 45.409 45.100 0.006 0.000 0.641 37 G HN 0.628 nan 8.290 nan 0.000 0.533 38 I N 0.111 120.686 120.570 0.009 0.000 3.251 38 I HA 0.038 4.208 4.170 -0.000 0.000 0.277 38 I C 2.106 178.229 176.117 0.010 0.000 1.268 38 I CA 0.917 62.223 61.300 0.010 0.000 1.449 38 I CB -0.291 37.716 38.000 0.012 0.000 1.083 38 I HN 0.268 nan 8.210 nan 0.000 0.464 39 N N 0.709 119.415 118.700 0.009 0.000 2.392 39 N HA 0.155 4.895 4.740 -0.000 0.000 0.177 39 N C 0.564 176.079 175.510 0.009 0.000 1.066 39 N CA -0.123 52.933 53.050 0.010 0.000 0.895 39 N CB 0.439 38.932 38.487 0.010 0.000 0.988 39 N HN 0.203 nan 8.380 nan 0.000 0.457 40 L N 1.476 122.704 121.223 0.009 0.000 2.483 40 L HA 0.150 4.490 4.340 -0.000 0.000 0.276 40 L C 0.043 176.920 176.870 0.011 0.000 1.213 40 L CA 0.265 55.110 54.840 0.009 0.000 0.843 40 L CB 0.672 42.736 42.059 0.007 0.000 1.107 40 L HN -0.134 nan 8.230 nan 0.000 0.487 41 V N 2.552 122.474 119.914 0.013 0.000 3.147 41 V HA 0.278 4.398 4.120 -0.000 0.000 0.299 41 V C -0.486 175.622 176.094 0.023 0.000 1.302 41 V CA -1.077 61.234 62.300 0.018 0.000 1.015 41 V CB 2.228 34.062 31.823 0.017 0.000 1.086 41 V HN 0.662 nan 8.190 nan 0.000 0.437 42 K N 2.876 123.295 120.400 0.032 0.000 2.584 42 K HA 0.085 4.405 4.320 -0.000 0.000 0.277 42 K C -0.404 176.233 176.600 0.063 0.000 0.960 42 K CA 0.572 56.891 56.287 0.053 0.000 0.975 42 K CB 0.026 32.571 32.500 0.075 0.000 0.885 42 K HN 0.676 nan 8.250 nan 0.000 0.515 43 K N 1.633 122.088 120.400 0.091 0.000 2.372 43 K HA 0.053 4.373 4.320 -0.000 0.000 0.354 43 K C -1.590 175.068 176.600 0.096 0.000 1.394 43 K CA 0.116 56.456 56.287 0.088 0.000 1.138 43 K CB -0.346 32.180 32.500 0.042 0.000 1.399 43 K HN 0.628 nan 8.250 nan 0.000 0.480 44 H N 3.547 122.617 119.070 0.001 0.000 3.224 44 H HA 0.057 4.613 4.556 -0.000 0.000 0.265 44 H C -0.267 175.061 175.328 0.001 0.000 1.461 44 H CA -0.125 55.924 56.048 0.001 0.000 1.509 44 H CB 0.752 30.514 29.762 0.001 0.000 1.686 44 H HN 0.565 nan 8.280 nan 0.000 0.514 45 Q N 4.146 123.955 119.800 0.014 0.000 2.263 45 Q HA -0.012 4.328 4.340 -0.000 0.000 0.289 45 Q C -0.268 175.749 176.000 0.029 0.000 1.061 45 Q CA 0.057 55.873 55.803 0.020 0.000 0.927 45 Q CB 0.602 29.337 28.738 -0.004 0.000 1.154 45 Q HN 0.509 nan 8.270 nan 0.000 0.378 46 K N 4.828 125.248 120.400 0.033 0.000 2.187 46 K HA 0.080 4.400 4.320 -0.000 0.000 0.247 46 K C -1.865 174.750 176.600 0.024 0.000 1.019 46 K CA -1.196 55.112 56.287 0.035 0.000 0.893 46 K CB 0.389 32.906 32.500 0.027 0.000 1.025 46 K HN 0.566 nan 8.250 nan 0.000 0.500 47 P HA 0.036 nan 4.420 nan 0.000 0.300 47 P C -0.032 177.276 177.300 0.013 0.000 1.349 47 P CA -0.050 63.059 63.100 0.016 0.000 1.054 47 P CB 0.340 32.051 31.700 0.019 0.000 1.548 48 V N -1.397 118.525 119.914 0.013 0.000 2.872 48 V HA 0.280 4.400 4.120 -0.000 0.000 0.307 48 V C -2.346 173.753 176.094 0.008 0.000 1.072 48 V CA -1.562 60.743 62.300 0.009 0.000 1.148 48 V CB -1.401 30.427 31.823 0.009 0.000 0.954 48 V HN -0.082 nan 8.190 nan 0.000 0.490 49 P HA 0.316 nan 4.420 nan 0.000 0.255 49 P C 0.026 177.328 177.300 0.005 0.000 1.173 49 P CA 1.856 64.959 63.100 0.005 0.000 0.780 49 P CB -0.237 31.466 31.700 0.004 0.000 0.758 50 A N 2.755 125.578 122.820 0.005 0.000 2.495 50 A HA 0.069 4.389 4.320 -0.000 0.000 0.547 50 A C -0.946 176.641 177.584 0.005 0.000 0.684 50 A CA -0.411 51.628 52.037 0.004 0.000 0.450 50 A CB -1.828 17.174 19.000 0.004 0.000 3.088 50 A HN 0.475 nan 8.150 nan 0.000 0.456 51 L N 0.579 121.804 121.223 0.005 0.000 2.892 51 L HA 0.439 4.779 4.340 -0.000 0.000 0.269 51 L C 1.133 178.005 176.870 0.003 0.000 1.058 51 L CA -0.662 54.180 54.840 0.004 0.000 0.923 51 L CB 1.463 43.526 42.059 0.006 0.000 1.518 51 L HN 0.595 nan 8.230 nan 0.000 0.402 52 N N -0.543 118.158 118.700 0.002 0.000 2.173 52 N HA -0.023 4.717 4.740 -0.000 0.000 0.184 52 N C -0.768 174.741 175.510 -0.000 0.000 1.025 52 N CA 0.480 53.530 53.050 -0.000 0.000 0.852 52 N CB 0.093 38.579 38.487 -0.002 0.000 0.998 52 N HN 0.407 nan 8.380 nan 0.000 0.427 53 Q N -0.833 118.967 119.800 -0.000 0.000 2.387 53 Q HA -0.080 4.260 4.340 -0.000 0.000 0.287 53 Q C -2.529 173.468 176.000 -0.006 0.000 1.367 53 Q CA 0.103 55.906 55.803 0.000 0.000 0.690 53 Q CB -1.805 26.935 28.738 0.003 0.000 1.090 53 Q HN 0.426 nan 8.270 nan 0.000 0.376 54 P HA 0.267 nan 4.420 nan 0.000 0.293 54 P C 1.004 178.289 177.300 -0.025 0.000 1.298 54 P CA 0.285 63.374 63.100 -0.019 0.000 0.757 54 P CB 0.424 32.110 31.700 -0.023 0.000 1.262 55 G N -1.985 106.798 108.800 -0.028 0.000 2.650 55 G HA2 0.357 4.316 3.960 -0.000 0.000 0.214 55 G HA3 0.357 4.316 3.960 -0.000 0.000 0.214 55 G C 0.619 175.487 174.900 -0.053 0.000 1.136 55 G CA 0.513 45.594 45.100 -0.032 0.000 0.789 55 G HN 0.844 nan 8.290 nan 0.000 0.536 56 G N -0.746 108.011 108.800 -0.071 0.000 2.698 56 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 56 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 56 G C -1.006 173.811 174.900 -0.138 0.000 1.437 56 G CA -1.025 44.009 45.100 -0.110 0.000 0.852 56 G HN 0.076 nan 8.290 nan 0.000 0.499 57 I N 2.216 122.655 120.570 -0.220 0.000 2.453 57 I HA 0.133 4.303 4.170 -0.000 0.000 0.300 57 I C 1.324 177.377 176.117 -0.107 0.000 1.159 57 I CA -0.310 60.836 61.300 -0.257 0.000 1.379 57 I CB 0.002 37.743 38.000 -0.432 0.000 1.460 57 I HN 0.403 nan 8.210 nan 0.000 0.601 58 V N 3.366 123.243 119.914 -0.062 0.000 3.503 58 V HA 0.308 4.428 4.120 -0.000 0.000 0.300 58 V C 0.347 176.435 176.094 -0.011 0.000 1.099 58 V CA -0.329 61.954 62.300 -0.029 0.000 1.117 58 V CB 0.658 32.470 31.823 -0.019 0.000 1.122 58 V HN 0.497 nan 8.190 nan 0.000 0.476 59 E N 0.916 121.113 120.200 -0.005 0.000 2.227 59 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 59 E C -0.995 175.608 176.600 0.005 0.000 0.907 59 E CA -0.661 55.741 56.400 0.003 0.000 0.786 59 E CB 2.169 31.870 29.700 0.002 0.000 1.191 59 E HN 0.740 nan 8.360 nan 0.000 0.411 60 K N 1.339 121.744 120.400 0.008 0.000 2.527 60 K HA 0.321 4.641 4.320 -0.000 0.000 0.260 60 K C -0.408 176.198 176.600 0.009 0.000 0.937 60 K CA -0.713 55.579 56.287 0.008 0.000 0.826 60 K CB 2.564 35.070 32.500 0.010 0.000 1.359 60 K HN 0.350 nan 8.250 nan 0.000 0.434 61 E N 0.132 120.337 120.200 0.008 0.000 2.409 61 E HA 0.217 4.567 4.350 -0.000 0.000 0.257 61 E C 0.189 176.794 176.600 0.009 0.000 1.150 61 E CA 0.175 56.580 56.400 0.008 0.000 0.942 61 E CB 0.931 30.636 29.700 0.008 0.000 0.979 61 E HN 0.741 nan 8.360 nan 0.000 0.447 62 A N 0.731 123.556 122.820 0.009 0.000 2.691 62 A HA 0.463 4.783 4.320 -0.000 0.000 0.185 62 A C -0.218 177.371 177.584 0.009 0.000 1.435 62 A CA 0.522 52.565 52.037 0.009 0.000 1.075 62 A CB 0.222 19.228 19.000 0.010 0.000 1.297 62 A HN 0.937 nan 8.150 nan 0.000 0.502 63 A N -0.816 122.009 122.820 0.009 0.000 2.434 63 A HA 0.105 4.425 4.320 -0.000 0.000 0.686 63 A C -0.477 177.112 177.584 0.009 0.000 0.139 63 A CA 0.766 52.809 52.037 0.009 0.000 0.029 63 A CB -1.582 17.423 19.000 0.008 0.000 3.971 63 A HN 1.811 nan 8.150 nan 0.000 0.548 64 I N 1.974 122.550 120.570 0.010 0.000 2.982 64 I HA 0.533 4.703 4.170 -0.000 0.000 0.312 64 I C 0.833 176.956 176.117 0.010 0.000 1.041 64 I CA -0.678 60.628 61.300 0.010 0.000 1.053 64 I CB 1.296 39.303 38.000 0.011 0.000 1.248 64 I HN 0.861 nan 8.210 nan 0.000 0.471 65 Q N 1.399 121.204 119.800 0.008 0.000 2.560 65 Q HA -0.037 4.303 4.340 -0.000 0.000 0.303 65 Q C 0.052 176.056 176.000 0.008 0.000 1.230 65 Q CA 0.746 56.553 55.803 0.007 0.000 1.023 65 Q CB 0.301 29.042 28.738 0.006 0.000 1.317 65 Q HN 0.611 nan 8.270 nan 0.000 0.482 66 V N -0.179 119.738 119.914 0.004 0.000 3.686 66 V HA 0.021 4.141 4.120 -0.000 0.000 0.299 66 V C 0.189 176.283 176.094 -0.001 0.000 1.607 66 V CA 0.414 62.716 62.300 0.003 0.000 1.172 66 V CB 0.718 32.541 31.823 0.000 0.000 0.972 66 V HN 0.658 nan 8.190 nan 0.000 0.442 67 S N 1.726 117.426 115.700 -0.001 0.000 2.575 67 S HA 0.393 4.863 4.470 -0.000 0.000 0.237 67 S C 0.319 174.919 174.600 -0.001 0.000 0.975 67 S CA 0.031 58.230 58.200 -0.003 0.000 0.960 67 S CB -0.090 63.107 63.200 -0.005 0.000 0.822 67 S HN 0.500 nan 8.310 nan 0.000 0.472 68 N N 1.252 119.954 118.700 0.003 0.000 3.304 68 N HA 0.167 4.907 4.740 -0.000 0.000 0.187 68 N C -1.199 174.316 175.510 0.010 0.000 1.482 68 N CA 0.074 53.127 53.050 0.005 0.000 0.785 68 N CB 0.817 39.307 38.487 0.004 0.000 1.619 68 N HN 0.105 nan 8.380 nan 0.000 0.624 69 V N -1.185 118.737 119.914 0.013 0.000 3.206 69 V HA 1.089 5.209 4.120 -0.000 0.000 0.305 69 V C -0.760 175.350 176.094 0.026 0.000 1.257 69 V CA -0.966 61.347 62.300 0.021 0.000 1.057 69 V CB 1.599 33.437 31.823 0.024 0.000 1.075 69 V HN 0.399 nan 8.190 nan 0.000 0.443 70 A N 1.360 124.202 122.820 0.037 0.000 2.594 70 A HA 0.940 5.260 4.320 -0.000 0.000 0.295 70 A C -1.347 176.276 177.584 0.065 0.000 1.071 70 A CA -0.636 51.426 52.037 0.042 0.000 0.685 70 A CB 1.660 20.675 19.000 0.025 0.000 1.285 70 A HN 1.037 nan 8.150 nan 0.000 0.405 71 I N 0.624 121.241 120.570 0.078 0.000 2.569 71 I HA 0.382 4.552 4.170 -0.000 0.000 0.296 71 I C -0.895 175.255 176.117 0.055 0.000 1.028 71 I CA -0.508 60.862 61.300 0.117 0.000 1.082 71 I CB 2.085 40.212 38.000 0.210 0.000 1.264 71 I HN 0.698 nan 8.210 nan 0.000 0.429 72 F N 5.700 125.639 119.950 -0.018 0.000 2.444 72 F HA 0.277 4.803 4.527 -0.000 0.000 0.360 72 F C 0.606 176.322 175.800 -0.139 0.000 1.106 72 F CA 0.049 58.007 58.000 -0.070 0.000 1.170 72 F CB 0.182 39.157 39.000 -0.041 0.000 1.113 72 F HN 0.489 nan 8.300 nan 0.000 0.521 73 N N 3.468 121.812 118.700 -0.593 0.000 2.592 73 N HA 0.329 5.069 4.740 -0.000 0.000 0.290 73 N C 1.309 176.583 175.510 -0.394 0.000 1.364 73 N CA 0.391 53.026 53.050 -0.692 0.000 0.878 73 N CB -0.472 37.397 38.487 -1.029 0.000 1.104 73 N HN 0.573 nan 8.380 nan 0.000 0.485 74 A N -0.570 122.029 122.820 -0.369 0.000 1.902 74 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 74 A C 1.320 178.886 177.584 -0.031 0.000 1.181 74 A CA 2.691 54.649 52.037 -0.132 0.000 0.623 74 A CB -0.588 18.347 19.000 -0.109 0.000 0.818 74 A HN 0.616 nan 8.150 nan 0.000 0.443 75 A N -2.878 119.845 122.820 -0.161 0.000 2.709 75 A HA 0.370 4.690 4.320 -0.000 0.000 0.212 75 A C 0.580 177.934 177.584 -0.384 0.000 1.280 75 A CA 0.552 52.572 52.037 -0.029 0.000 1.034 75 A CB -0.281 18.724 19.000 0.009 0.000 1.255 75 A HN 0.295 nan 8.150 nan 0.000 0.547 76 T N -0.701 113.427 114.554 -0.711 0.000 2.913 76 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 76 T C 1.335 175.197 174.700 -1.396 0.000 1.008 76 T CA 0.227 61.892 62.100 -0.725 0.000 1.067 76 T CB 1.731 70.299 68.868 -0.500 0.000 0.996 76 T HN 0.414 nan 8.240 nan 0.000 0.513 77 G N 0.952 109.266 108.800 -0.810 0.000 2.744 77 G HA2 0.055 4.015 3.960 -0.000 0.000 0.211 77 G HA3 0.055 4.015 3.960 -0.000 0.000 0.211 77 G C 0.621 175.345 174.900 -0.293 0.000 1.146 77 G CA -0.046 44.754 45.100 -0.500 0.000 0.787 77 G HN 0.374 nan 8.290 nan 0.000 0.534 78 K N 0.432 120.661 120.400 -0.284 0.000 2.117 78 K HA 0.661 4.981 4.320 -0.000 0.000 0.240 78 K C -0.237 176.257 176.600 -0.178 0.000 1.031 78 K CA -0.429 55.755 56.287 -0.171 0.000 0.909 78 K CB 1.161 33.581 32.500 -0.135 0.000 1.097 78 K HN 0.051 nan 8.250 nan 0.000 0.492 79 A N 0.759 123.529 122.820 -0.084 0.000 2.342 79 A HA 0.438 4.758 4.320 -0.000 0.000 0.323 79 A C -0.693 176.880 177.584 -0.018 0.000 1.125 79 A CA -0.576 51.451 52.037 -0.018 0.000 0.785 79 A CB 0.598 19.624 19.000 0.043 0.000 1.221 79 A HN 0.673 nan 8.150 nan 0.000 0.463 80 D N 1.163 121.570 120.400 0.012 0.000 2.620 80 D HA 0.298 4.938 4.640 -0.000 0.000 0.260 80 D C -0.663 175.644 176.300 0.011 0.000 1.367 80 D CA -0.177 53.819 54.000 -0.008 0.000 0.805 80 D CB 0.447 41.226 40.800 -0.036 0.000 1.096 80 D HN 0.544 nan 8.370 nan 0.000 0.488 81 R N -0.955 119.559 120.500 0.023 0.000 1.324 81 R HA -0.097 4.243 4.340 -0.000 0.000 0.434 81 R C -1.085 175.184 176.300 -0.051 0.000 1.325 81 R CA 0.257 56.345 56.100 -0.020 0.000 1.172 81 R CB -0.974 29.299 30.300 -0.045 0.000 3.276 81 R HN -0.010 nan 8.270 nan 0.000 0.517 82 V N 0.512 120.321 119.914 -0.175 0.000 2.962 82 V HA 0.971 5.091 4.120 -0.000 0.000 0.313 82 V C 0.866 176.700 176.094 -0.434 0.000 1.099 82 V CA -0.212 61.852 62.300 -0.394 0.000 0.971 82 V CB 2.578 34.118 31.823 -0.471 0.000 1.028 82 V HN 1.010 nan 8.190 nan 0.000 0.430 83 G N 0.424 108.804 108.800 -0.700 0.000 2.816 83 G HA2 0.830 4.790 3.960 -0.000 0.000 0.288 83 G HA3 0.830 4.790 3.960 -0.000 0.000 0.288 83 G C -1.924 172.841 174.900 -0.226 0.000 1.334 83 G CA -0.595 44.158 45.100 -0.578 0.000 0.978 83 G HN 0.576 nan 8.290 nan 0.000 0.493 84 F N -0.908 119.018 119.950 -0.039 0.000 2.664 84 F HA 0.773 5.300 4.527 -0.000 0.000 0.317 84 F C -0.316 175.691 175.800 0.345 0.000 1.108 84 F CA -0.801 57.282 58.000 0.137 0.000 0.957 84 F CB 2.167 41.191 39.000 0.039 0.000 1.365 84 F HN 0.714 nan 8.300 nan 0.000 0.475 85 R N 3.100 123.705 120.500 0.175 0.000 1.623 85 R HA -0.065 4.275 4.340 -0.000 0.000 0.404 85 R C -2.424 173.913 176.300 0.061 0.000 1.164 85 R CA 0.264 56.429 56.100 0.108 0.000 0.699 85 R CB -1.851 28.601 30.300 0.254 0.000 2.493 85 R HN 0.711 nan 8.270 nan 0.000 0.494 86 F N 1.998 121.722 119.950 -0.377 0.000 2.629 86 F HA 0.519 5.046 4.527 -0.000 0.000 0.316 86 F C 0.887 176.521 175.800 -0.277 0.000 1.081 86 F CA -1.280 56.487 58.000 -0.387 0.000 0.954 86 F CB 1.475 40.275 39.000 -0.333 0.000 1.337 86 F HN 0.509 nan 8.300 nan 0.000 0.474 87 E N 1.112 121.135 120.200 -0.296 0.000 2.665 87 E HA 0.003 4.353 4.350 -0.000 0.000 0.272 87 E C -0.400 176.115 176.600 -0.141 0.000 1.429 87 E CA 0.888 57.135 56.400 -0.256 0.000 1.219 87 E CB 0.030 29.519 29.700 -0.352 0.000 0.952 87 E HN 0.462 nan 8.360 nan 0.000 0.556 88 D N -1.816 118.515 120.400 -0.116 0.000 3.824 88 D HA -0.202 4.438 4.640 -0.000 0.000 0.275 88 D C 1.007 177.280 176.300 -0.045 0.000 2.108 88 D CA 1.268 55.224 54.000 -0.074 0.000 1.125 88 D CB -1.014 39.745 40.800 -0.067 0.000 0.951 88 D HN 0.649 nan 8.370 nan 0.000 1.140 89 G N 0.012 108.795 108.800 -0.028 0.000 2.848 89 G HA2 0.011 3.970 3.960 -0.000 0.000 0.208 89 G HA3 0.011 3.970 3.960 -0.000 0.000 0.208 89 G C 0.778 175.678 174.900 -0.001 0.000 1.152 89 G CA 1.089 46.183 45.100 -0.011 0.000 0.789 89 G HN 0.611 nan 8.290 nan 0.000 0.531 90 K N -0.535 119.858 120.400 -0.012 0.000 2.117 90 K HA 0.477 4.797 4.320 -0.000 0.000 0.240 90 K C 0.410 176.992 176.600 -0.031 0.000 1.031 90 K CA -0.610 55.672 56.287 -0.010 0.000 0.909 90 K CB 0.958 33.450 32.500 -0.014 0.000 1.097 90 K HN -0.206 nan 8.250 nan 0.000 0.492 91 K N 0.023 120.390 120.400 -0.055 0.000 2.412 91 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 91 K C 0.284 176.435 176.600 -0.747 0.000 1.275 91 K CA 0.882 57.100 56.287 -0.115 0.000 0.910 91 K CB -0.715 31.926 32.500 0.235 0.000 1.346 91 K HN 0.805 nan 8.250 nan 0.000 0.490 92 V N 2.359 121.863 119.914 -0.684 0.000 3.891 92 V HA -0.324 3.796 4.120 -0.000 0.000 0.549 92 V C 0.242 175.699 176.094 -1.062 0.000 0.783 92 V CA 0.695 62.628 62.300 -0.611 0.000 2.125 92 V CB -0.761 30.970 31.823 -0.155 0.000 2.483 92 V HN 0.609 nan 8.190 nan 0.000 0.524 93 R N 4.262 124.623 120.500 -0.232 0.000 2.840 93 R HA 0.782 5.122 4.340 -0.000 0.000 0.282 93 R C 0.216 176.417 176.300 -0.166 0.000 1.133 93 R CA 0.105 56.173 56.100 -0.054 0.000 1.208 93 R CB 0.391 30.638 30.300 -0.089 0.000 1.160 93 R HN 1.736 nan 8.270 nan 0.000 0.576 94 F N -3.649 115.955 119.950 -0.578 0.000 2.779 94 F HA 0.582 5.109 4.527 -0.000 0.000 0.316 94 F C -1.546 173.889 175.800 -0.609 0.000 1.164 94 F CA -1.656 55.868 58.000 -0.795 0.000 0.924 94 F CB 0.948 38.861 39.000 -1.811 0.000 1.348 94 F HN 0.258 nan 8.300 nan 0.000 0.467 95 F N 1.482 121.140 119.950 -0.486 0.000 2.403 95 F HA 0.535 5.062 4.527 -0.000 0.000 0.326 95 F C 0.020 175.485 175.800 -0.558 0.000 1.081 95 F CA -0.769 56.963 58.000 -0.447 0.000 1.041 95 F CB 1.266 40.140 39.000 -0.209 0.000 1.234 95 F HN 0.178 nan 8.300 nan 0.000 0.503 96 K N 0.915 121.176 120.400 -0.232 0.000 2.172 96 K HA 0.481 4.801 4.320 -0.000 0.000 0.276 96 K C 0.486 177.098 176.600 0.019 0.000 1.013 96 K CA -0.067 56.143 56.287 -0.128 0.000 0.913 96 K CB 1.222 33.642 32.500 -0.132 0.000 1.055 96 K HN 0.783 nan 8.250 nan 0.000 0.461 97 S N 1.315 117.044 115.700 0.048 0.000 1.466 97 S HA -0.249 4.221 4.470 -0.000 0.000 0.244 97 S C 1.287 175.910 174.600 0.039 0.000 0.723 97 S CA 1.446 59.667 58.200 0.035 0.000 1.234 97 S CB -1.172 62.027 63.200 -0.002 0.000 1.451 97 S HN 0.740 nan 8.310 nan 0.000 0.507 98 N N 1.735 120.458 118.700 0.039 0.000 2.250 98 N HA 0.223 4.963 4.740 -0.000 0.000 0.181 98 N C 0.246 175.842 175.510 0.144 0.000 1.017 98 N CA 0.887 53.956 53.050 0.031 0.000 0.866 98 N CB -0.092 38.354 38.487 -0.069 0.000 0.985 98 N HN 0.475 nan 8.380 nan 0.000 0.429 99 S N 0.374 116.215 115.700 0.235 0.000 3.791 99 S HA -0.191 4.279 4.470 -0.000 0.000 0.393 99 S C -0.629 174.256 174.600 0.475 0.000 0.936 99 S CA 0.724 59.161 58.200 0.395 0.000 1.234 99 S CB -1.548 61.837 63.200 0.308 0.000 0.891 99 S HN 0.688 nan 8.310 nan 0.000 0.519 100 E N -1.271 119.152 120.200 0.371 0.000 2.972 100 E HA 0.084 4.434 4.350 -0.000 0.000 0.311 100 E C 0.556 177.263 176.600 0.178 0.000 1.132 100 E CA 0.053 56.665 56.400 0.353 0.000 0.912 100 E CB -0.029 29.821 29.700 0.249 0.000 1.174 100 E HN 0.065 nan 8.360 nan 0.000 0.462 101 T N 2.889 117.554 114.554 0.185 0.000 2.720 101 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 101 T C 1.314 176.201 174.700 0.310 0.000 1.037 101 T CA 0.970 63.132 62.100 0.104 0.000 1.144 101 T CB -0.041 68.935 68.868 0.180 0.000 0.864 101 T HN 0.297 nan 8.240 nan 0.000 0.444 102 I N 0.000 120.762 120.570 0.320 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.471 61.300 0.285 0.000 1.566 102 I CB 0.000 38.089 38.000 0.149 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494