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 3lnx_1_E DATA FIRST_RESID 1 DATA SEQUENCE PKPGDIFEVE LAKNDNSLGI SVTGGVNTSV RHGGIYVKAV IPQGAAESDG DATA SEQUENCE RIHKGDRVLA VNGVSLEGAT HKQAVETLRN TGQVVHLLLE KGQS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.271 177.300 -0.049 0.000 1.155 1 P CA 0.000 63.052 63.100 -0.081 0.000 0.800 1 P CB 0.000 31.601 31.700 -0.165 0.000 0.726 2 K N 1.033 121.430 120.400 -0.006 0.000 2.090 2 K HA 0.578 4.898 4.320 -0.001 0.000 0.249 2 K C -2.522 174.097 176.600 0.031 0.000 0.995 2 K CA -1.824 54.465 56.287 0.004 0.000 0.914 2 K CB 0.272 32.778 32.500 0.010 0.000 1.057 2 K HN 0.187 nan 8.250 nan 0.000 0.462 3 P HA -0.090 nan 4.420 nan 0.000 0.262 3 P C 0.562 177.902 177.300 0.068 0.000 1.182 3 P CA 1.130 64.265 63.100 0.058 0.000 0.761 3 P CB 0.386 32.111 31.700 0.043 0.000 0.795 4 G N 2.240 111.096 108.800 0.093 0.000 2.258 4 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.233 4 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.233 4 G C -0.015 174.938 174.900 0.088 0.000 1.006 4 G CA -0.330 44.820 45.100 0.082 0.000 0.620 4 G HN 0.499 nan 8.290 nan 0.000 0.511 5 D N 1.644 122.107 120.400 0.105 0.000 2.443 5 D HA 0.380 5.020 4.640 -0.001 0.000 0.239 5 D C 1.155 177.565 176.300 0.183 0.000 1.136 5 D CA -0.085 53.988 54.000 0.122 0.000 0.879 5 D CB 0.618 41.487 40.800 0.115 0.000 1.195 5 D HN 0.185 nan 8.370 nan 0.000 0.443 6 I N 3.050 123.698 120.570 0.130 0.000 2.529 6 I HA 0.198 4.368 4.170 -0.001 0.000 0.284 6 I C 0.281 176.530 176.117 0.220 0.000 1.082 6 I CA -0.120 61.241 61.300 0.101 0.000 1.406 6 I CB -0.524 37.494 38.000 0.030 0.000 1.405 6 I HN 0.287 nan 8.210 nan 0.000 0.548 7 F N 3.750 123.706 119.950 0.010 0.000 2.626 7 F HA 0.753 5.280 4.527 -0.001 0.000 0.311 7 F C -0.778 175.032 175.800 0.015 0.000 1.088 7 F CA -1.022 56.989 58.000 0.019 0.000 0.949 7 F CB 1.489 40.505 39.000 0.027 0.000 1.322 7 F HN 0.545 nan 8.300 nan 0.000 0.461 8 E N 1.165 121.439 120.200 0.124 0.000 2.312 8 E HA 0.724 5.073 4.350 -0.001 0.000 0.267 8 E C -1.587 175.123 176.600 0.184 0.000 0.894 8 E CA -1.326 55.100 56.400 0.044 0.000 0.773 8 E CB 2.874 32.652 29.700 0.131 0.000 1.241 8 E HN 0.934 nan 8.360 nan 0.000 0.432 9 V N -1.480 118.528 119.914 0.155 0.000 2.925 9 V HA 0.536 4.655 4.120 -0.001 0.000 0.311 9 V C -0.979 175.218 176.094 0.172 0.000 1.104 9 V CA -0.960 61.441 62.300 0.168 0.000 0.954 9 V CB 2.012 33.933 31.823 0.163 0.000 1.022 9 V HN 0.708 nan 8.190 nan 0.000 0.427 10 E N 3.214 123.477 120.200 0.105 0.000 2.092 10 E HA 0.511 4.860 4.350 -0.001 0.000 0.271 10 E C -1.397 175.231 176.600 0.047 0.000 0.919 10 E CA -0.422 56.017 56.400 0.065 0.000 0.760 10 E CB 2.065 31.763 29.700 -0.003 0.000 1.106 10 E HN 0.703 nan 8.360 nan 0.000 0.408 11 L N 2.567 123.817 121.223 0.046 0.000 2.305 11 L HA 0.480 4.820 4.340 -0.001 0.000 0.284 11 L C -0.555 176.326 176.870 0.019 0.000 1.013 11 L CA -0.643 54.216 54.840 0.031 0.000 0.819 11 L CB 1.420 43.497 42.059 0.029 0.000 1.227 11 L HN 0.463 nan 8.230 nan 0.000 0.417 12 A N 5.184 128.011 122.820 0.013 0.000 2.328 12 A HA 0.454 4.774 4.320 -0.001 0.000 0.284 12 A C 0.071 177.659 177.584 0.006 0.000 1.160 12 A CA -0.509 51.532 52.037 0.008 0.000 0.818 12 A CB 0.049 19.053 19.000 0.005 0.000 1.087 12 A HN 0.746 nan 8.150 nan 0.000 0.504 13 K N 1.322 121.725 120.400 0.005 0.000 2.355 13 K HA 0.107 4.426 4.320 -0.001 0.000 0.270 13 K C -0.142 176.459 176.600 0.003 0.000 1.003 13 K CA -0.087 56.202 56.287 0.003 0.000 0.957 13 K CB 0.406 32.907 32.500 0.002 0.000 0.939 13 K HN 0.739 nan 8.250 nan 0.000 0.482 14 N N 1.972 120.674 118.700 0.003 0.000 2.417 14 N HA 0.065 4.804 4.740 -0.001 0.000 0.274 14 N C -1.181 174.331 175.510 0.003 0.000 0.987 14 N CA -0.220 52.832 53.050 0.003 0.000 0.912 14 N CB 0.811 39.300 38.487 0.003 0.000 1.177 14 N HN 0.474 nan 8.380 nan 0.000 0.490 15 D N 2.321 122.722 120.400 0.003 0.000 2.708 15 D HA -0.248 4.391 4.640 -0.001 0.000 0.236 15 D C -0.265 176.037 176.300 0.002 0.000 1.146 15 D CA 0.878 54.880 54.000 0.003 0.000 0.662 15 D CB -1.042 39.760 40.800 0.003 0.000 1.059 15 D HN 0.886 nan 8.370 nan 0.000 0.428 16 N N -1.206 117.495 118.700 0.002 0.000 2.741 16 N HA -0.238 4.502 4.740 -0.001 0.000 0.250 16 N C -1.050 174.460 175.510 0.001 0.000 1.115 16 N CA 1.429 54.480 53.050 0.001 0.000 0.724 16 N CB -0.627 37.861 38.487 0.001 0.000 1.090 16 N HN 0.405 nan 8.380 nan 0.000 0.558 17 S N -0.960 114.741 115.700 0.001 0.000 2.541 17 S HA 0.584 5.053 4.470 -0.001 0.000 0.280 17 S C 0.877 175.478 174.600 0.001 0.000 1.112 17 S CA -0.810 57.391 58.200 0.001 0.000 0.925 17 S CB 1.021 64.223 63.200 0.003 0.000 1.067 17 S HN 0.200 nan 8.310 nan 0.000 0.479 18 L N 3.335 124.558 121.223 -0.000 0.000 2.465 18 L HA 0.234 4.573 4.340 -0.001 0.000 0.224 18 L C 1.787 178.658 176.870 0.002 0.000 1.145 18 L CA 0.656 55.496 54.840 0.000 0.000 0.834 18 L CB -0.646 41.412 42.059 -0.003 0.000 0.944 18 L HN 1.083 nan 8.230 nan 0.000 0.451 19 G N 1.617 110.419 108.800 0.003 0.000 2.198 19 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 19 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 19 G C 0.099 175.004 174.900 0.009 0.000 1.042 19 G CA 0.552 45.656 45.100 0.006 0.000 0.791 19 G HN 0.492 nan 8.290 nan 0.000 0.502 20 I N -2.589 117.987 120.570 0.010 0.000 2.730 20 I HA 0.882 5.052 4.170 -0.001 0.000 0.298 20 I C -0.015 176.115 176.117 0.022 0.000 1.089 20 I CA -0.803 60.508 61.300 0.017 0.000 1.041 20 I CB 2.432 40.441 38.000 0.015 0.000 1.235 20 I HN 0.318 nan 8.210 nan 0.000 0.423 21 S N 3.802 119.524 115.700 0.037 0.000 2.532 21 S HA 0.868 5.338 4.470 -0.001 0.000 0.301 21 S C -0.337 174.303 174.600 0.067 0.000 1.083 21 S CA -0.580 57.649 58.200 0.049 0.000 1.025 21 S CB 1.914 65.149 63.200 0.058 0.000 1.056 21 S HN 0.997 nan 8.310 nan 0.000 0.494 22 V N -1.053 118.910 119.914 0.082 0.000 2.919 22 V HA 0.915 5.035 4.120 -0.001 0.000 0.316 22 V C -0.110 176.127 176.094 0.238 0.000 1.077 22 V CA -0.496 61.869 62.300 0.108 0.000 0.977 22 V CB 1.370 33.205 31.823 0.020 0.000 1.039 22 V HN 1.026 nan 8.190 nan 0.000 0.441 23 T N 1.100 115.794 114.554 0.235 0.000 2.908 23 T HA 0.848 5.198 4.350 -0.001 0.000 0.290 23 T C 0.003 174.881 174.700 0.296 0.000 1.034 23 T CA 0.831 63.082 62.100 0.252 0.000 1.010 23 T CB 0.888 69.843 68.868 0.145 0.000 1.068 23 T HN 2.648 nan 8.240 nan 0.000 0.481 24 G N 0.897 109.867 108.800 0.283 0.000 2.422 24 G HA2 0.485 4.445 3.960 -0.001 0.000 0.607 24 G HA3 0.485 4.445 3.960 -0.001 0.000 0.607 24 G C 0.034 175.078 174.900 0.240 0.000 1.270 24 G CA -0.105 45.136 45.100 0.236 0.000 0.992 24 G HN 2.245 nan 8.290 nan 0.000 0.499 25 G N -3.122 105.770 108.800 0.154 0.000 2.402 25 G HA2 0.469 4.429 3.960 -0.001 0.000 0.666 25 G HA3 0.469 4.429 3.960 -0.001 0.000 0.666 25 G C 0.798 175.747 174.900 0.083 0.000 1.402 25 G CA 0.775 45.943 45.100 0.114 0.000 0.920 25 G HN 2.259 nan 8.290 nan 0.000 0.651 26 V N -1.172 118.778 119.914 0.060 0.000 2.720 26 V HA -0.062 4.058 4.120 -0.001 0.000 0.256 26 V C 2.019 178.137 176.094 0.041 0.000 1.082 26 V CA 2.197 64.525 62.300 0.046 0.000 1.101 26 V CB -0.557 31.286 31.823 0.034 0.000 0.693 26 V HN 1.053 nan 8.190 nan 0.000 0.479 27 N N 1.745 120.473 118.700 0.047 0.000 2.398 27 N HA 0.011 4.750 4.740 -0.001 0.000 0.188 27 N C 0.682 176.207 175.510 0.026 0.000 1.122 27 N CA 0.817 53.888 53.050 0.035 0.000 0.866 27 N CB -0.393 38.116 38.487 0.037 0.000 0.970 27 N HN 0.793 nan 8.380 nan 0.000 0.462 28 T N -3.882 110.692 114.554 0.033 0.000 2.870 28 T HA 0.485 4.835 4.350 -0.001 0.000 0.277 28 T C 0.274 174.982 174.700 0.013 0.000 1.000 28 T CA -0.734 61.375 62.100 0.015 0.000 0.982 28 T CB 1.118 69.998 68.868 0.019 0.000 1.249 28 T HN -0.079 nan 8.240 nan 0.000 0.589 29 S N 0.031 115.729 115.700 -0.003 0.000 2.601 29 S HA 0.322 4.792 4.470 -0.001 0.000 0.244 29 S C 0.291 174.875 174.600 -0.026 0.000 1.001 29 S CA -0.527 57.666 58.200 -0.012 0.000 0.984 29 S CB -0.103 63.085 63.200 -0.020 0.000 0.842 29 S HN 0.596 nan 8.310 nan 0.000 0.474 30 V N 4.324 124.233 119.914 -0.008 0.000 2.655 30 V HA 0.079 4.199 4.120 -0.001 0.000 0.300 30 V C 1.030 177.100 176.094 -0.039 0.000 1.044 30 V CA -0.627 61.659 62.300 -0.022 0.000 1.095 30 V CB 0.075 31.929 31.823 0.051 0.000 0.952 30 V HN 0.609 nan 8.190 nan 0.000 0.485 31 R N 3.960 124.363 120.500 -0.162 0.000 2.500 31 R HA -0.095 4.245 4.340 -0.001 0.000 0.281 31 R C 0.542 176.704 176.300 -0.229 0.000 0.953 31 R CA 0.788 56.678 56.100 -0.350 0.000 1.108 31 R CB -0.695 29.246 30.300 -0.597 0.000 0.901 31 R HN 1.003 nan 8.270 nan 0.000 0.410 32 H N 1.219 120.344 119.070 0.092 0.000 3.366 32 H HA -0.192 4.363 4.556 -0.001 0.000 0.233 32 H C 1.229 176.609 175.328 0.086 0.000 1.102 32 H CA 0.911 57.012 56.048 0.089 0.000 1.184 32 H CB -1.621 28.206 29.762 0.110 0.000 1.216 32 H HN 1.137 nan 8.280 nan 0.000 0.317 33 G N -0.324 108.565 108.800 0.147 0.000 2.180 33 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.263 33 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.263 33 G C 0.845 175.828 174.900 0.138 0.000 0.989 33 G CA 0.576 45.748 45.100 0.120 0.000 0.692 33 G HN 1.088 nan 8.290 nan 0.000 0.526 34 G N -0.850 108.079 108.800 0.215 0.000 2.664 34 G HA2 0.453 4.412 3.960 -0.001 0.000 0.242 34 G HA3 0.453 4.412 3.960 -0.001 0.000 0.242 34 G C 0.174 175.095 174.900 0.034 0.000 1.225 34 G CA -0.295 44.853 45.100 0.080 0.000 0.849 34 G HN 0.431 nan 8.290 nan 0.000 0.581 35 I N 0.837 121.287 120.570 -0.201 0.000 2.330 35 I HA 0.329 4.499 4.170 -0.001 0.000 0.289 35 I C -0.840 175.087 176.117 -0.318 0.000 1.001 35 I CA -0.884 60.343 61.300 -0.121 0.000 1.193 35 I CB 0.594 38.526 38.000 -0.113 0.000 1.345 35 I HN 0.309 nan 8.210 nan 0.000 0.461 36 Y N 4.267 124.591 120.300 0.039 0.000 2.509 36 Y HA 0.443 4.992 4.550 -0.000 0.000 0.341 36 Y C 0.340 176.266 175.900 0.043 0.000 1.038 36 Y CA -1.070 57.055 58.100 0.041 0.000 1.089 36 Y CB 1.705 40.193 38.460 0.047 0.000 1.241 36 Y HN 0.165 nan 8.280 nan 0.000 0.468 37 V N 3.304 123.336 119.914 0.196 0.000 2.446 37 V HA 0.016 4.136 4.120 -0.001 0.000 0.276 37 V C 1.016 177.194 176.094 0.139 0.000 1.030 37 V CA -0.011 62.369 62.300 0.133 0.000 1.033 37 V CB 0.902 32.795 31.823 0.116 0.000 0.993 37 V HN 0.852 nan 8.190 nan 0.000 0.477 38 K N 3.892 124.361 120.400 0.114 0.000 2.098 38 K HA 0.311 4.631 4.320 -0.001 0.000 0.203 38 K C 0.613 177.256 176.600 0.073 0.000 1.051 38 K CA 1.125 57.468 56.287 0.093 0.000 0.957 38 K CB 0.279 32.833 32.500 0.091 0.000 0.738 38 K HN 0.807 nan 8.250 nan 0.000 0.447 39 A N 0.409 123.269 122.820 0.068 0.000 2.574 39 A HA 0.433 4.753 4.320 -0.001 0.000 0.297 39 A C -1.352 176.262 177.584 0.050 0.000 1.062 39 A CA -0.746 51.325 52.037 0.057 0.000 0.686 39 A CB 1.649 20.676 19.000 0.046 0.000 1.285 39 A HN 0.062 nan 8.150 nan 0.000 0.403 40 V N 0.907 120.848 119.914 0.046 0.000 2.347 40 V HA 0.623 4.742 4.120 -0.001 0.000 0.280 40 V C -0.108 176.001 176.094 0.025 0.000 1.021 40 V CA -0.877 61.440 62.300 0.028 0.000 0.847 40 V CB 0.731 32.561 31.823 0.013 0.000 0.990 40 V HN 0.616 nan 8.190 nan 0.000 0.444 41 I N 5.648 126.230 120.570 0.019 0.000 2.668 41 I HA 0.247 4.417 4.170 -0.001 0.000 0.285 41 I C -1.957 174.169 176.117 0.015 0.000 1.168 41 I CA -1.967 59.344 61.300 0.018 0.000 1.424 41 I CB -0.122 37.887 38.000 0.015 0.000 1.377 41 I HN 0.434 nan 8.210 nan 0.000 0.560 42 P HA -0.037 nan 4.420 nan 0.000 0.261 42 P C 0.165 177.472 177.300 0.011 0.000 1.173 42 P CA 0.452 63.561 63.100 0.015 0.000 0.760 42 P CB 0.238 31.948 31.700 0.015 0.000 0.783 43 Q N -0.955 118.851 119.800 0.010 0.000 2.362 43 Q HA -0.195 4.145 4.340 -0.001 0.000 0.220 43 Q C 0.843 176.846 176.000 0.006 0.000 0.713 43 Q CA 1.020 56.827 55.803 0.008 0.000 1.345 43 Q CB -2.170 26.573 28.738 0.008 0.000 1.570 43 Q HN 0.732 nan 8.270 nan 0.000 0.701 44 G N -0.746 108.057 108.800 0.005 0.000 2.588 44 G HA2 0.528 4.487 3.960 -0.001 0.000 0.281 44 G HA3 0.528 4.487 3.960 -0.001 0.000 0.281 44 G C 0.958 175.858 174.900 0.001 0.000 1.236 44 G CA 0.042 45.144 45.100 0.004 0.000 0.969 44 G HN 0.239 nan 8.290 nan 0.000 0.504 45 A N -0.128 122.692 122.820 0.001 0.000 1.858 45 A HA 0.116 4.436 4.320 -0.001 0.000 0.216 45 A C 2.780 180.361 177.584 -0.005 0.000 1.190 45 A CA 2.785 54.822 52.037 -0.000 0.000 0.617 45 A CB -1.081 17.921 19.000 0.002 0.000 0.827 45 A HN 1.366 nan 8.150 nan 0.000 0.443 46 A N -0.671 122.144 122.820 -0.008 0.000 1.940 46 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 46 A C 2.074 179.630 177.584 -0.046 0.000 1.176 46 A CA 1.917 53.941 52.037 -0.022 0.000 0.631 46 A CB -0.544 18.444 19.000 -0.020 0.000 0.814 46 A HN 0.684 nan 8.150 nan 0.000 0.446 47 E N -0.252 119.929 120.200 -0.031 0.000 2.072 47 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 47 E C 2.142 178.730 176.600 -0.020 0.000 0.985 47 E CA 1.172 57.554 56.400 -0.031 0.000 0.801 47 E CB -0.045 29.651 29.700 -0.006 0.000 0.750 47 E HN 0.569 nan 8.360 nan 0.000 0.452 48 S N 0.780 116.474 115.700 -0.011 0.000 2.382 48 S HA -0.191 4.279 4.470 -0.001 0.000 0.228 48 S C 1.585 176.180 174.600 -0.007 0.000 1.027 48 S CA 1.546 59.743 58.200 -0.004 0.000 0.991 48 S CB -0.316 62.883 63.200 -0.001 0.000 0.823 48 S HN 0.402 nan 8.310 nan 0.000 0.469 49 D N 0.064 120.456 120.400 -0.013 0.000 2.117 49 D HA 0.006 4.646 4.640 -0.001 0.000 0.198 49 D C 1.478 177.764 176.300 -0.023 0.000 0.982 49 D CA 1.412 55.406 54.000 -0.010 0.000 0.828 49 D CB -0.300 40.499 40.800 -0.002 0.000 0.967 49 D HN 0.414 nan 8.370 nan 0.000 0.464 50 G N -0.208 108.557 108.800 -0.058 0.000 2.176 50 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.253 50 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.253 50 G C 1.262 176.082 174.900 -0.132 0.000 0.979 50 G CA 0.450 45.505 45.100 -0.075 0.000 0.641 50 G HN 0.383 nan 8.290 nan 0.000 0.530 51 R N -0.656 119.767 120.500 -0.128 0.000 2.223 51 R HA 0.404 4.744 4.340 -0.001 0.000 0.198 51 R C 0.930 177.135 176.300 -0.157 0.000 0.984 51 R CA 0.365 56.394 56.100 -0.118 0.000 1.018 51 R CB 0.366 30.656 30.300 -0.016 0.000 0.945 51 R HN 0.463 nan 8.270 nan 0.000 0.479 52 I N 0.656 121.102 120.570 -0.206 0.000 2.412 52 I HA 0.252 4.422 4.170 -0.001 0.000 0.296 52 I C -0.627 175.247 176.117 -0.404 0.000 0.987 52 I CA -0.659 60.598 61.300 -0.073 0.000 1.180 52 I CB 1.597 39.626 38.000 0.049 0.000 1.340 52 I HN 0.047 nan 8.210 nan 0.000 0.455 53 H N 2.875 122.015 119.070 0.116 0.000 2.928 53 H HA 0.300 4.856 4.556 -0.001 0.000 0.371 53 H C -0.734 174.650 175.328 0.093 0.000 1.186 53 H CA -1.079 55.016 56.048 0.079 0.000 1.134 53 H CB 1.474 31.266 29.762 0.051 0.000 1.824 53 H HN 0.382 nan 8.280 nan 0.000 0.554 54 K N 0.735 121.257 120.400 0.203 0.000 2.543 54 K HA 0.056 4.375 4.320 -0.001 0.000 0.279 54 K C 0.863 177.556 176.600 0.155 0.000 1.001 54 K CA 1.531 57.906 56.287 0.147 0.000 1.088 54 K CB -0.274 32.289 32.500 0.106 0.000 0.863 54 K HN 0.944 nan 8.250 nan 0.000 0.488 55 G N 2.962 111.859 108.800 0.163 0.000 2.234 55 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.235 55 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.235 55 G C -0.354 174.715 174.900 0.281 0.000 0.997 55 G CA 0.164 45.371 45.100 0.180 0.000 0.623 55 G HN 0.744 nan 8.290 nan 0.000 0.514 56 D N 0.629 121.183 120.400 0.255 0.000 2.423 56 D HA 0.387 5.027 4.640 -0.001 0.000 0.238 56 D C 0.858 177.268 176.300 0.183 0.000 1.142 56 D CA 0.174 54.323 54.000 0.249 0.000 0.884 56 D CB 0.635 41.597 40.800 0.271 0.000 1.199 56 D HN 0.526 nan 8.370 nan 0.000 0.438 57 R N 1.218 121.751 120.500 0.055 0.000 2.368 57 R HA 0.386 4.726 4.340 -0.001 0.000 0.302 57 R C -1.128 175.035 176.300 -0.227 0.000 1.002 57 R CA -0.694 55.255 56.100 -0.251 0.000 0.929 57 R CB 0.775 30.862 30.300 -0.355 0.000 1.073 57 R HN 0.145 nan 8.270 nan 0.000 0.464 58 V N 7.446 127.207 119.914 -0.255 0.000 2.353 58 V HA 0.096 4.216 4.120 -0.001 0.000 0.264 58 V C 1.166 177.129 176.094 -0.217 0.000 1.049 58 V CA -0.157 62.017 62.300 -0.210 0.000 0.896 58 V CB 1.067 32.797 31.823 -0.155 0.000 1.025 58 V HN 0.859 nan 8.190 nan 0.000 0.475 59 L N 3.634 124.729 121.223 -0.213 0.000 2.202 59 L HA 0.437 4.777 4.340 -0.001 0.000 0.205 59 L C 1.012 177.788 176.870 -0.158 0.000 1.083 59 L CA 1.070 55.802 54.840 -0.180 0.000 0.790 59 L CB 0.016 41.972 42.059 -0.172 0.000 0.942 59 L HN 0.754 nan 8.230 nan 0.000 0.452 60 A N -0.861 121.854 122.820 -0.176 0.000 2.612 60 A HA 0.667 4.987 4.320 -0.001 0.000 0.293 60 A C -1.510 175.970 177.584 -0.174 0.000 1.075 60 A CA -0.401 51.540 52.037 -0.160 0.000 0.680 60 A CB 1.691 20.592 19.000 -0.164 0.000 1.279 60 A HN -0.220 nan 8.150 nan 0.000 0.411 61 V N 2.197 122.030 119.914 -0.135 0.000 2.525 61 V HA 0.407 4.527 4.120 -0.001 0.000 0.299 61 V C -0.175 175.869 176.094 -0.084 0.000 1.034 61 V CA -0.702 61.531 62.300 -0.112 0.000 0.863 61 V CB 1.394 33.170 31.823 -0.078 0.000 0.999 61 V HN 0.970 nan 8.190 nan 0.000 0.423 62 N N 3.891 122.553 118.700 -0.063 0.000 2.716 62 N HA -0.218 4.522 4.740 -0.001 0.000 0.250 62 N C 1.170 176.678 175.510 -0.003 0.000 1.033 62 N CA 1.767 54.825 53.050 0.014 0.000 0.727 62 N CB -1.015 37.484 38.487 0.020 0.000 0.950 62 N HN 1.582 nan 8.380 nan 0.000 0.541 63 G N -3.363 105.402 108.800 -0.058 0.000 2.176 63 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.253 63 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.253 63 G C -0.069 174.800 174.900 -0.052 0.000 0.979 63 G CA 0.258 45.334 45.100 -0.041 0.000 0.641 63 G HN 0.532 nan 8.290 nan 0.000 0.530 64 V N 1.456 121.334 119.914 -0.061 0.000 2.417 64 V HA 0.704 4.823 4.120 -0.001 0.000 0.291 64 V C 0.929 176.981 176.094 -0.070 0.000 1.024 64 V CA -0.045 62.223 62.300 -0.054 0.000 0.861 64 V CB 1.551 33.349 31.823 -0.041 0.000 0.985 64 V HN 0.599 nan 8.190 nan 0.000 0.436 65 S N 4.097 119.758 115.700 -0.064 0.000 2.568 65 S HA 0.247 4.717 4.470 -0.001 0.000 0.282 65 S C 0.784 175.345 174.600 -0.066 0.000 1.338 65 S CA -0.312 57.845 58.200 -0.071 0.000 1.045 65 S CB 0.340 63.505 63.200 -0.059 0.000 0.873 65 S HN 0.626 nan 8.310 nan 0.000 0.516 66 L N 2.530 123.707 121.223 -0.077 0.000 2.611 66 L HA 0.242 4.581 4.340 -0.001 0.000 0.229 66 L C 1.127 177.965 176.870 -0.053 0.000 1.137 66 L CA 0.041 54.839 54.840 -0.070 0.000 0.901 66 L CB -0.397 41.608 42.059 -0.090 0.000 1.098 66 L HN 0.754 nan 8.230 nan 0.000 0.456 67 E N 0.831 121.002 120.200 -0.047 0.000 2.480 67 E HA 0.082 4.431 4.350 -0.001 0.000 0.258 67 E C 1.223 177.811 176.600 -0.019 0.000 0.984 67 E CA 0.877 57.259 56.400 -0.031 0.000 0.930 67 E CB 0.281 29.964 29.700 -0.028 0.000 0.936 67 E HN 0.340 nan 8.360 nan 0.000 0.466 68 G N 2.561 111.357 108.800 -0.007 0.000 2.179 68 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.260 68 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.260 68 G C 0.279 175.179 174.900 0.000 0.000 0.977 68 G CA 0.033 45.134 45.100 0.001 0.000 0.641 68 G HN 0.910 nan 8.290 nan 0.000 0.533 69 A N 0.872 123.688 122.820 -0.007 0.000 2.440 69 A HA 0.667 4.986 4.320 -0.001 0.000 0.251 69 A C 1.106 178.695 177.584 0.010 0.000 1.089 69 A CA 1.150 53.182 52.037 -0.010 0.000 0.779 69 A CB 0.159 19.141 19.000 -0.030 0.000 1.022 69 A HN 1.803 nan 8.150 nan 0.000 0.492 70 T N -0.393 114.172 114.554 0.017 0.000 2.766 70 T HA 0.114 4.464 4.350 -0.001 0.000 0.295 70 T C 1.243 175.977 174.700 0.057 0.000 1.024 70 T CA 0.412 62.539 62.100 0.047 0.000 1.018 70 T CB 0.320 69.215 68.868 0.044 0.000 1.002 70 T HN 0.714 nan 8.240 nan 0.000 0.532 71 H N 0.979 120.055 119.070 0.009 0.000 2.319 71 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 71 H C 1.742 177.073 175.328 0.005 0.000 1.092 71 H CA 1.849 57.903 56.048 0.010 0.000 1.302 71 H CB 0.068 29.839 29.762 0.015 0.000 1.373 71 H HN 0.475 nan 8.280 nan 0.000 0.497 72 K N 0.734 121.171 120.400 0.063 0.000 2.148 72 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 72 K C 2.311 178.883 176.600 -0.047 0.000 1.050 72 K CA 0.889 57.183 56.287 0.010 0.000 0.942 72 K CB -0.200 32.333 32.500 0.054 0.000 0.724 72 K HN 0.583 nan 8.250 nan 0.000 0.446 73 Q N 0.042 119.821 119.800 -0.035 0.000 2.079 73 Q HA -0.056 4.284 4.340 -0.001 0.000 0.200 73 Q C 2.163 178.120 176.000 -0.071 0.000 0.974 73 Q CA 1.359 57.137 55.803 -0.041 0.000 0.840 73 Q CB -0.210 28.514 28.738 -0.024 0.000 0.898 73 Q HN 0.291 nan 8.270 nan 0.000 0.430 74 A N 0.590 123.348 122.820 -0.104 0.000 1.883 74 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 74 A C 2.370 179.868 177.584 -0.144 0.000 1.186 74 A CA 1.523 53.484 52.037 -0.127 0.000 0.624 74 A CB -0.851 18.058 19.000 -0.152 0.000 0.822 74 A HN 0.211 nan 8.150 nan 0.000 0.444 75 V N 0.338 120.131 119.914 -0.202 0.000 2.287 75 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 75 V C 2.578 178.620 176.094 -0.086 0.000 1.053 75 V CA 2.186 64.391 62.300 -0.158 0.000 1.027 75 V CB -0.746 30.974 31.823 -0.171 0.000 0.646 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 E N -0.033 120.125 120.200 -0.069 0.000 2.106 76 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 76 E C 2.334 178.910 176.600 -0.041 0.000 0.984 76 E CA 1.693 58.068 56.400 -0.043 0.000 0.806 76 E CB -0.611 29.071 29.700 -0.031 0.000 0.750 76 E HN 0.582 nan 8.360 nan 0.000 0.458 77 T N 1.875 116.399 114.554 -0.050 0.000 2.746 77 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 77 T C 2.113 176.786 174.700 -0.045 0.000 1.039 77 T CA 0.750 62.823 62.100 -0.046 0.000 1.142 77 T CB -0.180 68.656 68.868 -0.053 0.000 0.866 77 T HN 0.083 nan 8.240 nan 0.000 0.444 78 L N 0.201 121.392 121.223 -0.053 0.000 2.046 78 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 78 L C 2.880 179.732 176.870 -0.031 0.000 1.077 78 L CA 1.275 56.087 54.840 -0.045 0.000 0.747 78 L CB -0.384 41.644 42.059 -0.053 0.000 0.896 78 L HN 0.109 nan 8.230 nan 0.000 0.432 79 R N 0.045 120.527 120.500 -0.030 0.000 2.115 79 R HA -0.038 4.301 4.340 -0.001 0.000 0.226 79 R C 0.450 176.740 176.300 -0.016 0.000 1.100 79 R CA 0.578 56.665 56.100 -0.020 0.000 0.980 79 R CB 0.121 30.410 30.300 -0.019 0.000 0.875 79 R HN 0.304 nan 8.270 nan 0.000 0.445 80 N N 1.688 120.377 118.700 -0.018 0.000 3.303 80 N HA 0.015 4.755 4.740 -0.001 0.000 0.304 80 N C -0.834 174.669 175.510 -0.012 0.000 1.302 80 N CA 0.339 53.380 53.050 -0.014 0.000 1.213 80 N CB 0.876 39.354 38.487 -0.015 0.000 1.481 80 N HN 0.291 nan 8.380 nan 0.000 0.546 81 T N -4.186 110.363 114.554 -0.009 0.000 2.812 81 T HA 0.718 5.068 4.350 -0.001 0.000 0.294 81 T C 0.548 175.246 174.700 -0.003 0.000 1.159 81 T CA -0.952 61.145 62.100 -0.006 0.000 1.008 81 T CB 1.657 70.522 68.868 -0.006 0.000 1.289 81 T HN 0.059 nan 8.240 nan 0.000 0.514 82 G N -0.583 108.217 108.800 0.000 0.000 2.531 82 G HA2 0.405 4.365 3.960 -0.001 0.000 0.281 82 G HA3 0.405 4.365 3.960 -0.001 0.000 0.281 82 G C 0.562 175.463 174.900 0.001 0.000 1.382 82 G CA -0.108 44.993 45.100 0.001 0.000 1.045 82 G HN 0.764 nan 8.290 nan 0.000 0.533 83 Q N -1.567 118.233 119.800 0.001 0.000 2.167 83 Q HA 0.012 4.352 4.340 -0.001 0.000 0.202 83 Q C 0.566 176.568 176.000 0.003 0.000 0.970 83 Q CA 0.921 56.725 55.803 0.001 0.000 0.855 83 Q CB -0.146 28.592 28.738 0.000 0.000 0.911 83 Q HN 0.178 nan 8.270 nan 0.000 0.438 84 V N 0.756 120.673 119.914 0.004 0.000 2.495 84 V HA 0.502 4.621 4.120 -0.001 0.000 0.298 84 V C -0.870 175.235 176.094 0.017 0.000 1.031 84 V CA -0.859 61.446 62.300 0.008 0.000 0.871 84 V CB 2.018 33.842 31.823 0.001 0.000 0.988 84 V HN -0.020 nan 8.190 nan 0.000 0.432 85 V N 3.768 123.700 119.914 0.029 0.000 2.588 85 V HA 0.405 4.524 4.120 -0.001 0.000 0.304 85 V C -0.352 175.799 176.094 0.095 0.000 1.042 85 V CA -0.755 61.572 62.300 0.045 0.000 0.877 85 V CB 1.783 33.619 31.823 0.021 0.000 0.996 85 V HN 0.920 nan 8.190 nan 0.000 0.425 86 H N 5.116 124.171 119.070 -0.025 0.000 2.604 86 H HA 0.628 5.184 4.556 -0.001 0.000 0.306 86 H C -1.267 174.033 175.328 -0.047 0.000 1.075 86 H CA -0.619 55.411 56.048 -0.030 0.000 1.357 86 H CB 0.866 30.612 29.762 -0.027 0.000 1.426 86 H HN 0.487 nan 8.280 nan 0.000 0.470 87 L N 6.117 127.307 121.223 -0.055 0.000 2.346 87 L HA 0.270 4.609 4.340 -0.001 0.000 0.276 87 L C -0.959 175.728 176.870 -0.305 0.000 1.006 87 L CA -1.053 53.675 54.840 -0.186 0.000 0.817 87 L CB 2.054 44.049 42.059 -0.107 0.000 1.272 87 L HN 0.462 nan 8.230 nan 0.000 0.421 88 L N 4.122 125.133 121.223 -0.353 0.000 2.296 88 L HA 0.677 5.017 4.340 -0.001 0.000 0.286 88 L C -1.072 175.568 176.870 -0.383 0.000 1.023 88 L CA -0.002 54.622 54.840 -0.359 0.000 0.812 88 L CB 1.372 43.248 42.059 -0.306 0.000 1.223 88 L HN 0.403 nan 8.230 nan 0.000 0.421 89 L N 3.680 124.561 121.223 -0.570 0.000 2.327 89 L HA 0.614 4.954 4.340 -0.001 0.000 0.258 89 L C -0.550 176.043 176.870 -0.461 0.000 1.024 89 L CA -0.496 53.975 54.840 -0.616 0.000 0.825 89 L CB 1.954 43.412 42.059 -1.003 0.000 1.386 89 L HN 0.580 nan 8.230 nan 0.000 0.417 90 E N 1.488 121.570 120.200 -0.197 0.000 2.158 90 E HA 0.282 4.632 4.350 -0.001 0.000 0.271 90 E C -1.002 175.728 176.600 0.217 0.000 0.911 90 E CA -1.011 55.401 56.400 0.020 0.000 0.767 90 E CB 1.613 31.326 29.700 0.022 0.000 1.120 90 E HN 0.393 nan 8.360 nan 0.000 0.405 91 K N 2.927 123.570 120.400 0.404 0.000 2.472 91 K HA 0.142 4.462 4.320 -0.001 0.000 0.280 91 K C -0.053 176.680 176.600 0.222 0.000 1.028 91 K CA 0.341 56.853 56.287 0.375 0.000 1.045 91 K CB 0.579 33.218 32.500 0.231 0.000 0.902 91 K HN 0.572 nan 8.250 nan 0.000 0.478 92 G N 3.003 111.931 108.800 0.213 0.000 2.588 92 G HA2 0.141 4.101 3.960 -0.001 0.000 0.281 92 G HA3 0.141 4.101 3.960 -0.001 0.000 0.281 92 G C -0.738 174.224 174.900 0.104 0.000 1.236 92 G CA -0.603 44.599 45.100 0.169 0.000 0.969 92 G HN 0.592 nan 8.290 nan 0.000 0.504 93 Q N -0.522 119.325 119.800 0.077 0.000 2.340 93 Q HA 0.319 4.658 4.340 -0.001 0.000 0.249 93 Q C 0.340 176.352 176.000 0.020 0.000 0.957 93 Q CA -0.061 55.766 55.803 0.040 0.000 0.882 93 Q CB 1.591 30.346 28.738 0.029 0.000 1.235 93 Q HN 0.417 nan 8.270 nan 0.000 0.439 94 S N 0.000 115.698 115.700 -0.003 0.000 2.498 94 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 94 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 94 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517