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 2xk5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPQQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.236 176.300 -0.107 0.000 0.000 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.000 1 M CB 0.000 32.561 32.600 -0.065 0.000 0.000 2 Q N 1.663 121.372 119.800 -0.151 0.000 2.347 2 Q HA 0.838 5.179 4.340 0.001 0.000 0.271 2 Q C -1.424 174.359 176.000 -0.362 0.000 1.064 2 Q CA -0.869 54.782 55.803 -0.253 0.000 0.800 2 Q CB 3.495 32.057 28.738 -0.293 0.000 1.304 2 Q HN 0.725 nan 8.270 nan 0.000 0.438 3 I N -2.138 118.191 120.570 -0.401 0.000 3.002 3 I HA 0.655 4.825 4.170 0.001 0.000 0.310 3 I C -1.279 174.534 176.117 -0.505 0.000 1.087 3 I CA -1.115 59.939 61.300 -0.411 0.000 1.017 3 I CB 1.723 39.605 38.000 -0.197 0.000 1.226 3 I HN 0.334 nan 8.210 nan 0.000 0.443 4 F N 2.488 122.437 119.950 -0.003 0.000 2.450 4 F HA 0.682 5.210 4.527 0.001 0.000 0.332 4 F C -0.130 175.672 175.800 0.004 0.000 1.093 4 F CA -0.916 57.085 58.000 0.002 0.000 1.003 4 F CB 2.067 41.073 39.000 0.010 0.000 1.151 4 F HN 0.100 nan 8.300 nan 0.000 0.474 5 V N 2.249 122.268 119.914 0.174 0.000 2.407 5 V HA 0.527 4.647 4.120 0.001 0.000 0.291 5 V C -0.076 176.046 176.094 0.046 0.000 1.018 5 V CA -1.284 61.069 62.300 0.088 0.000 0.842 5 V CB 1.086 32.936 31.823 0.044 0.000 0.996 5 V HN 0.746 nan 8.190 nan 0.000 0.426 6 K N 2.374 122.763 120.400 -0.019 0.000 2.338 6 K HA 0.545 4.866 4.320 0.001 0.000 0.290 6 K C 0.663 177.223 176.600 -0.065 0.000 1.069 6 K CA 0.166 56.388 56.287 -0.108 0.000 0.941 6 K CB 0.105 32.401 32.500 -0.341 0.000 1.023 6 K HN 0.947 nan 8.250 nan 0.000 0.477 7 T N -1.104 113.429 114.554 -0.036 0.000 2.889 7 T HA 0.295 4.646 4.350 0.001 0.000 0.340 7 T C 1.364 176.053 174.700 -0.018 0.000 1.145 7 T CA -0.248 61.842 62.100 -0.016 0.000 0.986 7 T CB 0.213 69.077 68.868 -0.006 0.000 1.461 7 T HN 0.347 nan 8.240 nan 0.000 0.541 8 L N 0.111 121.330 121.223 -0.007 0.000 2.558 8 L HA 0.127 4.468 4.340 0.001 0.000 0.225 8 L C 2.173 179.039 176.870 -0.008 0.000 1.128 8 L CA 0.481 55.319 54.840 -0.004 0.000 0.868 8 L CB -0.367 41.693 42.059 0.002 0.000 1.006 8 L HN 0.777 nan 8.230 nan 0.000 0.454 9 T N -1.106 113.441 114.554 -0.011 0.000 3.086 9 T HA 0.207 4.558 4.350 0.001 0.000 0.250 9 T C 1.563 176.252 174.700 -0.018 0.000 1.074 9 T CA 0.631 62.724 62.100 -0.011 0.000 0.988 9 T CB 0.590 69.453 68.868 -0.009 0.000 0.988 9 T HN 0.495 nan 8.240 nan 0.000 0.530 10 G N 1.470 110.254 108.800 -0.028 0.000 2.284 10 G HA2 -0.302 3.659 3.960 0.001 0.000 0.261 10 G HA3 -0.302 3.659 3.960 0.001 0.000 0.261 10 G C 0.639 175.512 174.900 -0.046 0.000 0.997 10 G CA 0.742 45.818 45.100 -0.041 0.000 0.621 10 G HN 0.917 nan 8.290 nan 0.000 0.534 11 K N -0.362 120.019 120.400 -0.032 0.000 2.343 11 K HA 0.663 4.984 4.320 0.001 0.000 0.250 11 K C 0.563 177.145 176.600 -0.031 0.000 1.087 11 K CA 1.270 57.541 56.287 -0.027 0.000 0.853 11 K CB -0.189 32.303 32.500 -0.013 0.000 1.133 11 K HN 1.029 nan 8.250 nan 0.000 0.509 12 T N 0.395 114.942 114.554 -0.013 0.000 3.172 12 T HA 0.478 4.829 4.350 0.001 0.000 0.320 12 T C -0.400 174.334 174.700 0.057 0.000 1.085 12 T CA -0.198 61.908 62.100 0.010 0.000 1.052 12 T CB 0.187 69.043 68.868 -0.019 0.000 1.107 12 T HN 0.778 nan 8.240 nan 0.000 0.458 13 I N -0.490 120.127 120.570 0.079 0.000 2.648 13 I HA 0.814 4.985 4.170 0.001 0.000 0.304 13 I C -0.378 175.815 176.117 0.126 0.000 1.009 13 I CA -0.695 60.654 61.300 0.083 0.000 1.114 13 I CB 2.044 40.068 38.000 0.040 0.000 1.293 13 I HN 0.337 nan 8.210 nan 0.000 0.449 14 T N 5.604 120.211 114.554 0.088 0.000 2.767 14 T HA 0.596 4.946 4.350 0.001 0.000 0.284 14 T C -0.541 174.124 174.700 -0.058 0.000 0.973 14 T CA -0.266 61.840 62.100 0.010 0.000 0.996 14 T CB 0.932 69.818 68.868 0.030 0.000 0.927 14 T HN 0.268 nan 8.240 nan 0.000 0.456 15 L N 3.604 124.752 121.223 -0.125 0.000 2.322 15 L HA 0.506 4.847 4.340 0.001 0.000 0.281 15 L C 0.062 176.856 176.870 -0.127 0.000 1.014 15 L CA -0.773 54.007 54.840 -0.101 0.000 0.815 15 L CB 1.620 43.627 42.059 -0.087 0.000 1.247 15 L HN 0.525 nan 8.230 nan 0.000 0.421 16 E N 3.006 123.153 120.200 -0.088 0.000 2.089 16 E HA 0.529 4.880 4.350 0.001 0.000 0.284 16 E C -0.936 175.622 176.600 -0.069 0.000 1.023 16 E CA -0.345 56.006 56.400 -0.082 0.000 0.819 16 E CB 0.760 30.425 29.700 -0.058 0.000 1.076 16 E HN 0.358 nan 8.360 nan 0.000 0.396 17 V N 0.917 120.785 119.914 -0.077 0.000 3.126 17 V HA 0.727 4.848 4.120 0.001 0.000 0.314 17 V C -0.521 175.541 176.094 -0.054 0.000 1.138 17 V CA -1.014 61.248 62.300 -0.064 0.000 1.034 17 V CB 1.968 33.746 31.823 -0.075 0.000 1.075 17 V HN 0.587 nan 8.190 nan 0.000 0.442 18 E N 1.624 121.799 120.200 -0.042 0.000 2.221 18 E HA 0.524 4.875 4.350 0.001 0.000 0.268 18 E C -2.304 174.276 176.600 -0.034 0.000 0.933 18 E CA -1.894 54.485 56.400 -0.035 0.000 0.809 18 E CB 1.908 31.593 29.700 -0.026 0.000 1.190 18 E HN 0.500 nan 8.360 nan 0.000 0.406 19 P HA -0.090 nan 4.420 nan 0.000 0.220 19 P C 0.491 177.780 177.300 -0.019 0.000 1.148 19 P CA 1.068 64.152 63.100 -0.027 0.000 0.803 19 P CB 0.319 32.006 31.700 -0.021 0.000 0.782 20 S N -1.394 114.296 115.700 -0.016 0.000 2.558 20 S HA 0.010 4.481 4.470 0.001 0.000 0.217 20 S C 0.459 175.054 174.600 -0.008 0.000 0.975 20 S CA 0.133 58.327 58.200 -0.011 0.000 0.912 20 S CB -0.830 62.364 63.200 -0.010 0.000 0.776 20 S HN 0.177 nan 8.310 nan 0.000 0.526 21 D N 3.819 124.211 120.400 -0.012 0.000 2.520 21 D HA 0.042 4.683 4.640 0.001 0.000 0.243 21 D C 0.775 177.076 176.300 0.001 0.000 1.160 21 D CA 0.556 54.549 54.000 -0.011 0.000 0.877 21 D CB 0.606 41.393 40.800 -0.022 0.000 1.150 21 D HN 0.343 nan 8.370 nan 0.000 0.494 22 T N -0.186 114.373 114.554 0.008 0.000 2.788 22 T HA 0.144 4.495 4.350 0.001 0.000 0.287 22 T C 1.829 176.541 174.700 0.021 0.000 1.007 22 T CA -0.928 61.187 62.100 0.024 0.000 1.005 22 T CB 0.816 69.697 68.868 0.023 0.000 1.012 22 T HN 0.113 nan 8.240 nan 0.000 0.530 23 I N 1.035 121.628 120.570 0.038 0.000 2.361 23 I HA -0.069 4.102 4.170 0.001 0.000 0.251 23 I C 3.131 179.253 176.117 0.009 0.000 1.133 23 I CA 1.874 63.185 61.300 0.018 0.000 1.413 23 I CB -2.329 35.688 38.000 0.028 0.000 1.073 23 I HN 0.995 nan 8.210 nan 0.000 0.424 24 E N 1.401 121.610 120.200 0.015 0.000 2.153 24 E HA -0.237 4.114 4.350 0.001 0.000 0.194 24 E C 1.872 178.473 176.600 0.002 0.000 0.988 24 E CA 1.578 57.983 56.400 0.009 0.000 0.811 24 E CB -0.994 28.713 29.700 0.011 0.000 0.746 24 E HN 0.519 nan 8.360 nan 0.000 0.466 25 N N 0.109 118.809 118.700 0.000 0.000 2.120 25 N HA -0.098 4.643 4.740 0.001 0.000 0.188 25 N C 1.961 177.464 175.510 -0.011 0.000 1.024 25 N CA 1.619 54.665 53.050 -0.006 0.000 0.852 25 N CB -0.317 38.165 38.487 -0.008 0.000 1.003 25 N HN 0.345 nan 8.380 nan 0.000 0.424 26 V N 1.386 121.292 119.914 -0.014 0.000 2.358 26 V HA -0.161 3.960 4.120 0.001 0.000 0.246 26 V C 2.084 178.169 176.094 -0.015 0.000 1.047 26 V CA 1.365 63.652 62.300 -0.021 0.000 1.035 26 V CB -0.374 31.430 31.823 -0.031 0.000 0.658 26 V HN 0.296 nan 8.190 nan 0.000 0.452 27 K N 0.566 120.960 120.400 -0.010 0.000 2.063 27 K HA -0.182 4.139 4.320 0.001 0.000 0.208 27 K C 2.338 178.935 176.600 -0.004 0.000 1.048 27 K CA 1.607 57.891 56.287 -0.005 0.000 0.928 27 K CB -0.481 32.018 32.500 -0.001 0.000 0.713 27 K HN 0.472 nan 8.250 nan 0.000 0.442 28 A N 1.886 124.703 122.820 -0.005 0.000 1.908 28 A HA -0.218 4.102 4.320 0.001 0.000 0.218 28 A C 1.931 179.511 177.584 -0.007 0.000 1.181 28 A CA 1.654 53.689 52.037 -0.005 0.000 0.627 28 A CB -0.341 18.656 19.000 -0.004 0.000 0.818 28 A HN 0.214 nan 8.150 nan 0.000 0.445 29 K N -0.474 119.919 120.400 -0.010 0.000 2.103 29 K HA -0.061 4.259 4.320 0.001 0.000 0.207 29 K C 1.699 178.293 176.600 -0.010 0.000 1.048 29 K CA 1.569 57.849 56.287 -0.013 0.000 0.930 29 K CB -0.342 32.147 32.500 -0.020 0.000 0.716 29 K HN 0.571 nan 8.250 nan 0.000 0.444 30 I N 0.888 121.453 120.570 -0.008 0.000 2.394 30 I HA -0.255 3.916 4.170 0.001 0.000 0.251 30 I C 2.689 178.805 176.117 -0.002 0.000 1.136 30 I CA 0.960 62.258 61.300 -0.004 0.000 1.425 30 I CB -0.239 37.761 38.000 -0.001 0.000 1.079 30 I HN 0.283 nan 8.210 nan 0.000 0.425 31 Q N 1.084 120.883 119.800 -0.002 0.000 2.181 31 Q HA -0.241 4.100 4.340 0.001 0.000 0.205 31 Q C 1.461 177.460 176.000 -0.001 0.000 0.980 31 Q CA 1.841 57.643 55.803 -0.001 0.000 0.862 31 Q CB 0.120 28.858 28.738 -0.001 0.000 0.905 31 Q HN 0.488 nan 8.270 nan 0.000 0.429 32 D N 0.214 120.612 120.400 -0.003 0.000 2.103 32 D HA -0.100 4.541 4.640 0.001 0.000 0.199 32 D C 2.014 178.313 176.300 -0.002 0.000 0.978 32 D CA 2.013 56.011 54.000 -0.003 0.000 0.829 32 D CB -0.304 40.493 40.800 -0.004 0.000 0.981 32 D HN 0.328 nan 8.370 nan 0.000 0.464 33 K N 1.008 121.407 120.400 -0.002 0.000 2.228 33 K HA -0.016 4.304 4.320 0.001 0.000 0.202 33 K C 1.889 178.490 176.600 0.001 0.000 1.051 33 K CA 1.023 57.310 56.287 0.000 0.000 0.960 33 K CB -0.106 32.394 32.500 0.001 0.000 0.743 33 K HN 0.052 nan 8.250 nan 0.000 0.458 34 E N -2.614 117.587 120.200 0.001 0.000 2.354 34 E HA 0.193 4.544 4.350 0.001 0.000 0.203 34 E C 1.357 177.957 176.600 0.001 0.000 0.841 34 E CA 1.009 57.410 56.400 0.002 0.000 1.046 34 E CB 1.302 31.003 29.700 0.002 0.000 1.040 34 E HN 0.591 nan 8.360 nan 0.000 0.504 35 G N 1.199 110.000 108.800 0.001 0.000 2.284 35 G HA2 -0.195 3.766 3.960 0.001 0.000 0.201 35 G HA3 -0.195 3.766 3.960 0.001 0.000 0.201 35 G C 0.136 175.037 174.900 0.002 0.000 0.998 35 G CA -0.030 45.071 45.100 0.001 0.000 0.651 35 G HN 0.116 nan 8.290 nan 0.000 0.489 36 I N 3.579 124.150 120.570 0.002 0.000 2.533 36 I HA 0.366 4.537 4.170 0.001 0.000 0.284 36 I C -1.742 174.377 176.117 0.002 0.000 1.109 36 I CA -2.099 59.203 61.300 0.003 0.000 1.412 36 I CB 0.707 38.710 38.000 0.004 0.000 1.396 36 I HN -0.106 nan 8.210 nan 0.000 0.543 37 P HA 0.080 nan 4.420 nan 0.000 0.269 37 P C -2.071 175.230 177.300 0.003 0.000 1.209 37 P CA -1.033 62.069 63.100 0.003 0.000 0.776 37 P CB 0.085 31.787 31.700 0.003 0.000 0.876 38 P HA -0.163 nan 4.420 nan 0.000 0.218 38 P C 1.155 178.458 177.300 0.005 0.000 1.148 38 P CA 1.642 64.744 63.100 0.004 0.000 0.822 38 P CB -0.223 31.479 31.700 0.003 0.000 0.784 39 Q N -0.975 118.828 119.800 0.005 0.000 2.500 39 Q HA -0.103 4.238 4.340 0.001 0.000 0.213 39 Q C 1.641 177.645 176.000 0.006 0.000 0.974 39 Q CA 0.853 56.659 55.803 0.006 0.000 0.918 39 Q CB -0.228 28.513 28.738 0.005 0.000 0.980 39 Q HN 0.497 nan 8.270 nan 0.000 0.505 40 Q N -0.512 119.291 119.800 0.006 0.000 2.217 40 Q HA 0.113 4.453 4.340 0.001 0.000 0.217 40 Q C -0.199 175.806 176.000 0.007 0.000 0.844 40 Q CA -0.075 55.731 55.803 0.006 0.000 0.957 40 Q CB 0.912 29.654 28.738 0.006 0.000 1.127 40 Q HN 0.339 nan 8.270 nan 0.000 0.503 41 Q N 0.715 120.519 119.800 0.007 0.000 2.230 41 Q HA 0.474 4.814 4.340 0.001 0.000 0.248 41 Q C -0.656 175.349 176.000 0.009 0.000 0.915 41 Q CA -0.162 55.646 55.803 0.008 0.000 0.900 41 Q CB 1.625 30.366 28.738 0.006 0.000 1.229 41 Q HN -0.069 nan 8.270 nan 0.000 0.439 42 R N 2.064 122.570 120.500 0.011 0.000 2.502 42 R HA 0.410 4.751 4.340 0.001 0.000 0.298 42 R C -1.687 174.621 176.300 0.014 0.000 1.018 42 R CA -0.290 55.816 56.100 0.010 0.000 0.899 42 R CB 0.860 31.167 30.300 0.012 0.000 1.181 42 R HN 0.545 nan 8.270 nan 0.000 0.444 43 L N 5.691 126.916 121.223 0.003 0.000 2.296 43 L HA 0.537 4.878 4.340 0.001 0.000 0.286 43 L C -0.367 176.506 176.870 0.005 0.000 1.023 43 L CA -0.921 53.924 54.840 0.009 0.000 0.812 43 L CB 1.510 43.562 42.059 -0.012 0.000 1.223 43 L HN 0.430 nan 8.230 nan 0.000 0.421 44 I N 3.372 123.972 120.570 0.049 0.000 2.412 44 I HA 0.457 4.628 4.170 0.001 0.000 0.296 44 I C -0.669 175.522 176.117 0.122 0.000 0.987 44 I CA -0.498 60.826 61.300 0.040 0.000 1.180 44 I CB 1.563 39.572 38.000 0.015 0.000 1.340 44 I HN 0.407 nan 8.210 nan 0.000 0.455 45 F N 4.538 124.426 119.950 -0.104 0.000 2.588 45 F HA 0.616 5.144 4.527 0.001 0.000 0.318 45 F C 0.473 176.229 175.800 -0.073 0.000 1.155 45 F CA -0.615 57.336 58.000 -0.081 0.000 0.967 45 F CB 1.666 40.612 39.000 -0.089 0.000 1.236 45 F HN 0.724 nan 8.300 nan 0.000 0.455 46 A N 3.894 126.146 122.820 -0.946 0.000 2.596 46 A HA 0.158 4.479 4.320 0.001 0.000 0.300 46 A C 1.763 179.126 177.584 -0.369 0.000 1.495 46 A CA 1.761 53.328 52.037 -0.783 0.000 0.769 46 A CB -2.132 16.185 19.000 -1.138 0.000 1.047 46 A HN 2.808 nan 8.150 nan 0.000 0.436 47 G N -1.994 106.652 108.800 -0.255 0.000 2.205 47 G HA2 -0.295 3.666 3.960 0.001 0.000 0.261 47 G HA3 -0.295 3.666 3.960 0.001 0.000 0.261 47 G C 0.178 175.027 174.900 -0.084 0.000 0.980 47 G CA 1.091 46.104 45.100 -0.145 0.000 0.632 47 G HN 1.096 nan 8.290 nan 0.000 0.533 48 K N 0.420 120.776 120.400 -0.072 0.000 2.138 48 K HA 0.494 4.815 4.320 0.001 0.000 0.263 48 K C 0.139 176.715 176.600 -0.039 0.000 0.965 48 K CA -0.579 55.701 56.287 -0.012 0.000 0.868 48 K CB 1.573 34.113 32.500 0.066 0.000 1.083 48 K HN 0.303 nan 8.250 nan 0.000 0.443 49 Q N 3.534 123.321 119.800 -0.023 0.000 2.256 49 Q HA 0.258 4.598 4.340 0.001 0.000 0.254 49 Q C -1.156 174.790 176.000 -0.090 0.000 0.916 49 Q CA -0.535 55.243 55.803 -0.042 0.000 0.932 49 Q CB 0.650 29.385 28.738 -0.006 0.000 1.207 49 Q HN 0.462 nan 8.270 nan 0.000 0.426 50 L N 3.798 124.912 121.223 -0.182 0.000 2.276 50 L HA 0.365 4.706 4.340 0.001 0.000 0.286 50 L C 0.145 176.998 176.870 -0.027 0.000 1.061 50 L CA -0.792 53.864 54.840 -0.307 0.000 0.807 50 L CB 0.930 42.727 42.059 -0.438 0.000 1.177 50 L HN 0.584 nan 8.230 nan 0.000 0.429 51 E N 1.622 121.905 120.200 0.139 0.000 2.343 51 E HA 0.041 4.391 4.350 0.001 0.000 0.269 51 E C 0.003 176.665 176.600 0.103 0.000 1.047 51 E CA -0.382 56.091 56.400 0.122 0.000 0.874 51 E CB 1.311 31.100 29.700 0.147 0.000 1.033 51 E HN 0.489 nan 8.360 nan 0.000 0.409 52 D N 1.875 122.312 120.400 0.061 0.000 2.190 52 D HA -0.117 4.524 4.640 0.001 0.000 0.200 52 D C 1.437 177.768 176.300 0.052 0.000 0.992 52 D CA 1.411 55.439 54.000 0.045 0.000 0.854 52 D CB 0.001 40.819 40.800 0.030 0.000 0.936 52 D HN 0.646 nan 8.370 nan 0.000 0.462 53 G N -1.188 107.648 108.800 0.060 0.000 3.337 53 G HA2 0.085 4.046 3.960 0.001 0.000 0.246 53 G HA3 0.085 4.046 3.960 0.001 0.000 0.246 53 G C 0.532 175.462 174.900 0.051 0.000 1.131 53 G CA -0.305 44.822 45.100 0.045 0.000 0.773 53 G HN -0.043 nan 8.290 nan 0.000 0.544 54 R N 0.436 120.995 120.500 0.098 0.000 2.668 54 R HA 0.612 4.952 4.340 0.001 0.000 0.279 54 R C 0.620 176.991 176.300 0.119 0.000 0.976 54 R CA -0.395 55.761 56.100 0.094 0.000 0.978 54 R CB 1.098 31.482 30.300 0.140 0.000 1.133 54 R HN 0.155 nan 8.270 nan 0.000 0.484 55 T N -1.474 113.119 114.554 0.064 0.000 2.884 55 T HA 0.305 4.656 4.350 0.001 0.000 0.277 55 T C 1.386 176.149 174.700 0.105 0.000 0.976 55 T CA -0.771 61.365 62.100 0.060 0.000 0.956 55 T CB 0.537 69.414 68.868 0.014 0.000 1.113 55 T HN 0.390 nan 8.240 nan 0.000 0.554 56 L N 0.873 122.125 121.223 0.050 0.000 2.291 56 L HA -0.022 4.319 4.340 0.001 0.000 0.214 56 L C 3.030 179.914 176.870 0.024 0.000 1.120 56 L CA 1.287 56.142 54.840 0.025 0.000 0.799 56 L CB -0.630 41.405 42.059 -0.040 0.000 0.925 56 L HN 0.937 nan 8.230 nan 0.000 0.446 57 S N -1.409 114.298 115.700 0.011 0.000 2.395 57 S HA -0.135 4.336 4.470 0.001 0.000 0.225 57 S C 1.506 176.100 174.600 -0.010 0.000 1.027 57 S CA 0.724 58.923 58.200 -0.000 0.000 0.965 57 S CB -0.171 63.023 63.200 -0.011 0.000 0.812 57 S HN 0.277 nan 8.310 nan 0.000 0.482 58 D N 1.276 121.649 120.400 -0.045 0.000 2.106 58 D HA -0.096 4.545 4.640 0.001 0.000 0.191 58 D C 1.374 177.555 176.300 -0.198 0.000 0.997 58 D CA 1.476 55.379 54.000 -0.162 0.000 0.834 58 D CB -0.563 40.068 40.800 -0.283 0.000 0.956 58 D HN 0.586 nan 8.370 nan 0.000 0.448 59 Y N 0.202 120.514 120.300 0.020 0.000 2.583 59 Y HA -0.019 4.531 4.550 0.001 0.000 0.293 59 Y C 0.373 176.321 175.900 0.080 0.000 1.157 59 Y CA 0.473 58.613 58.100 0.067 0.000 1.315 59 Y CB -0.767 37.739 38.460 0.077 0.000 1.021 59 Y HN 0.019 nan 8.280 nan 0.000 0.536 60 N N 0.576 119.352 118.700 0.127 0.000 2.648 60 N HA -0.242 4.499 4.740 0.001 0.000 0.265 60 N C -1.334 174.229 175.510 0.088 0.000 1.100 60 N CA 0.292 53.396 53.050 0.089 0.000 0.715 60 N CB -1.592 36.950 38.487 0.092 0.000 0.881 60 N HN 0.404 nan 8.380 nan 0.000 0.548 61 I N 1.033 121.581 120.570 -0.036 0.000 2.339 61 I HA 0.252 4.423 4.170 0.001 0.000 0.290 61 I C 0.844 176.896 176.117 -0.108 0.000 0.994 61 I CA -0.658 60.513 61.300 -0.215 0.000 1.191 61 I CB 1.426 39.135 38.000 -0.485 0.000 1.343 61 I HN 0.437 nan 8.210 nan 0.000 0.458 62 Q N 4.669 124.439 119.800 -0.050 0.000 2.427 62 Q HA 0.454 4.794 4.340 0.001 0.000 0.232 62 Q C -0.665 175.318 176.000 -0.029 0.000 1.018 62 Q CA -1.116 54.676 55.803 -0.018 0.000 0.965 62 Q CB 1.372 30.126 28.738 0.026 0.000 1.232 62 Q HN 0.416 nan 8.270 nan 0.000 0.510 63 K N 1.207 121.595 120.400 -0.020 0.000 2.469 63 K HA -0.072 4.249 4.320 0.001 0.000 0.274 63 K C -0.266 176.339 176.600 0.008 0.000 0.983 63 K CA 0.271 56.536 56.287 -0.037 0.000 0.974 63 K CB 0.208 32.695 32.500 -0.023 0.000 0.913 63 K HN 0.546 nan 8.250 nan 0.000 0.493 64 E N -0.699 119.471 120.200 -0.051 0.000 3.370 64 E HA -0.227 4.123 4.350 0.001 0.000 0.291 64 E C -0.679 176.121 176.600 0.334 0.000 0.916 64 E CA 0.480 56.975 56.400 0.158 0.000 0.981 64 E CB -0.954 28.961 29.700 0.358 0.000 1.498 64 E HN 0.611 nan 8.360 nan 0.000 0.452 65 S N 0.111 115.897 115.700 0.145 0.000 2.579 65 S HA 0.215 4.686 4.470 0.001 0.000 0.275 65 S C 0.228 174.994 174.600 0.277 0.000 1.345 65 S CA 0.219 58.536 58.200 0.196 0.000 1.031 65 S CB 1.253 64.462 63.200 0.015 0.000 0.892 65 S HN 0.152 nan 8.310 nan 0.000 0.529 66 T N 3.388 118.147 114.554 0.341 0.000 2.792 66 T HA 0.512 4.862 4.350 0.001 0.000 0.280 66 T C -1.166 173.757 174.700 0.372 0.000 0.990 66 T CA -0.510 61.790 62.100 0.334 0.000 0.960 66 T CB 0.718 69.755 68.868 0.282 0.000 0.939 66 T HN 0.169 nan 8.240 nan 0.000 0.439 67 L N 3.731 125.115 121.223 0.268 0.000 2.313 67 L HA 0.360 4.700 4.340 0.001 0.000 0.283 67 L C 0.354 177.377 176.870 0.255 0.000 1.013 67 L CA -0.500 54.502 54.840 0.269 0.000 0.816 67 L CB 0.901 43.031 42.059 0.118 0.000 1.236 67 L HN 0.663 nan 8.230 nan 0.000 0.419 68 H N 3.788 122.910 119.070 0.086 0.000 2.800 68 H HA 0.242 4.798 4.556 0.001 0.000 0.291 68 H C -0.396 174.952 175.328 0.034 0.000 1.076 68 H CA -0.824 55.254 56.048 0.050 0.000 1.452 68 H CB 1.653 31.435 29.762 0.034 0.000 1.461 68 H HN 0.346 nan 8.280 nan 0.000 0.488 69 L N 5.049 126.329 121.223 0.095 0.000 2.312 69 L HA 0.336 4.677 4.340 0.001 0.000 0.281 69 L C -0.905 175.995 176.870 0.051 0.000 1.070 69 L CA -0.258 54.617 54.840 0.058 0.000 0.805 69 L CB 1.054 43.130 42.059 0.029 0.000 1.174 69 L HN 0.303 nan 8.230 nan 0.000 0.434 70 V N 5.116 125.055 119.914 0.041 0.000 2.876 70 V HA 0.414 4.535 4.120 0.001 0.000 0.312 70 V C -0.358 175.749 176.094 0.021 0.000 1.085 70 V CA -0.847 61.473 62.300 0.033 0.000 0.945 70 V CB 1.837 33.682 31.823 0.036 0.000 1.017 70 V HN 0.705 nan 8.190 nan 0.000 0.428 71 L N 3.070 124.303 121.223 0.017 0.000 2.417 71 L HA 0.430 4.771 4.340 0.001 0.000 0.268 71 L C 0.675 177.552 176.870 0.012 0.000 1.158 71 L CA 0.412 55.260 54.840 0.013 0.000 0.819 71 L CB 0.516 42.581 42.059 0.010 0.000 1.112 71 L HN 0.617 nan 8.230 nan 0.000 0.458 72 R N 4.061 124.567 120.500 0.010 0.000 2.937 72 R HA 0.622 4.963 4.340 0.001 0.000 0.264 72 R C -1.043 175.262 176.300 0.008 0.000 1.334 72 R CA -0.159 55.946 56.100 0.009 0.000 1.516 72 R CB -0.082 30.223 30.300 0.009 0.000 1.187 72 R HN 0.550 nan 8.270 nan 0.000 0.609 73 L N 0.168 121.396 121.223 0.008 0.000 2.319 73 L HA 1.014 5.354 4.340 0.001 0.000 0.267 73 L C 0.267 177.141 176.870 0.006 0.000 1.011 73 L CA -0.629 54.215 54.840 0.007 0.000 0.818 73 L CB 1.110 43.173 42.059 0.006 0.000 1.316 73 L HN 0.711 nan 8.230 nan 0.000 0.432 74 R N 0.239 120.742 120.500 0.005 0.000 3.515 74 R HA 0.982 5.323 4.340 0.001 0.000 0.239 74 R C 1.324 177.626 176.300 0.004 0.000 1.336 74 R CA 0.509 56.612 56.100 0.005 0.000 0.959 74 R CB -0.497 29.806 30.300 0.005 0.000 1.524 74 R HN 2.973 nan 8.270 nan 0.000 0.466 75 G N 0.000 108.802 108.800 0.004 0.000 5.446 75 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 75 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925