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 2b5s_1_A DATA FIRST_RESID 0 DATA SEQUENCE MITcGQVSSS LAPcIPYVRG GGAVPPAccN GIRNVNNLAR TTPDRQAAcN DATA SEQUENCE cLKQLSASVP GVNPNNAAAL PGKcGVSIPY KISASTNcAT VK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 1 I N 0.274 120.842 120.570 -0.004 0.000 2.994 1 I HA 0.986 5.156 4.170 -0.000 0.000 0.306 1 I C -0.505 175.610 176.117 -0.003 0.000 1.195 1 I CA -0.398 60.900 61.300 -0.003 0.000 1.001 1 I CB 2.148 40.146 38.000 -0.003 0.000 1.244 1 I HN 0.752 nan 8.210 nan 0.000 0.437 2 T N -0.703 113.850 114.554 -0.002 0.000 2.940 2 T HA 0.402 4.752 4.350 -0.000 0.000 0.288 2 T C 0.611 175.310 174.700 -0.002 0.000 1.033 2 T CA -0.561 61.538 62.100 -0.002 0.000 1.033 2 T CB 1.265 70.132 68.868 -0.002 0.000 1.079 2 T HN 0.810 nan 8.240 nan 0.000 0.496 3 c N 1.185 119.783 118.600 -0.002 0.000 2.437 3 c HA 0.191 4.761 4.570 -0.000 0.000 0.283 3 c C 2.865 176.955 174.090 0.000 0.000 1.424 3 c CA 0.788 57.115 56.329 -0.002 0.000 1.782 3 c CB -1.683 40.825 42.510 -0.002 0.000 1.833 3 c HN 1.074 nan 8.230 nan 0.000 0.532 4 G N -0.303 108.497 108.800 0.000 0.000 2.421 4 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 4 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 4 G C 1.597 176.498 174.900 0.002 0.000 1.143 4 G CA 0.313 45.414 45.100 0.001 0.000 0.784 4 G HN 0.637 nan 8.290 nan 0.000 0.541 5 Q N -0.175 119.625 119.800 0.001 0.000 2.119 5 Q HA -0.032 4.307 4.340 -0.000 0.000 0.201 5 Q C 2.827 178.828 176.000 0.003 0.000 0.972 5 Q CA 1.180 56.984 55.803 0.002 0.000 0.847 5 Q CB -0.118 28.621 28.738 0.001 0.000 0.903 5 Q HN 0.400 nan 8.270 nan 0.000 0.433 6 V N 0.954 120.870 119.914 0.002 0.000 2.307 6 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 6 V C 2.435 178.533 176.094 0.006 0.000 1.045 6 V CA 2.038 64.341 62.300 0.004 0.000 1.024 6 V CB -0.867 30.958 31.823 0.003 0.000 0.651 6 V HN 0.462 nan 8.190 nan 0.000 0.449 7 S N -0.565 115.138 115.700 0.005 0.000 2.383 7 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 7 S C 2.072 176.676 174.600 0.007 0.000 1.026 7 S CA 1.544 59.748 58.200 0.007 0.000 0.981 7 S CB -0.480 62.724 63.200 0.006 0.000 0.818 7 S HN 0.447 nan 8.310 nan 0.000 0.472 8 S N 1.958 117.661 115.700 0.005 0.000 2.368 8 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 8 S C 2.244 176.848 174.600 0.006 0.000 1.030 8 S CA 1.469 59.672 58.200 0.005 0.000 0.999 8 S CB -0.552 62.650 63.200 0.004 0.000 0.844 8 S HN 0.692 nan 8.310 nan 0.000 0.459 9 S N 1.536 117.239 115.700 0.006 0.000 2.355 9 S HA 0.113 4.583 4.470 -0.000 0.000 0.222 9 S C 1.712 176.316 174.600 0.008 0.000 1.031 9 S CA 0.874 59.077 58.200 0.006 0.000 0.993 9 S CB -0.295 62.908 63.200 0.005 0.000 0.859 9 S HN 0.377 nan 8.310 nan 0.000 0.453 10 L N 1.156 122.386 121.223 0.010 0.000 2.492 10 L HA 0.142 4.482 4.340 -0.000 0.000 0.223 10 L C 2.623 179.505 176.870 0.019 0.000 1.132 10 L CA 0.413 55.262 54.840 0.015 0.000 0.850 10 L CB -0.732 41.337 42.059 0.018 0.000 0.966 10 L HN 0.280 nan 8.230 nan 0.000 0.454 11 A N 1.556 124.385 122.820 0.016 0.000 1.915 11 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 11 A C -0.137 177.461 177.584 0.022 0.000 1.198 11 A CA 1.961 54.009 52.037 0.017 0.000 0.647 11 A CB -1.847 17.161 19.000 0.013 0.000 0.825 11 A HN 0.289 nan 8.150 nan 0.000 0.456 12 P HA -0.065 nan 4.420 nan 0.000 0.226 12 P C 0.964 178.283 177.300 0.033 0.000 1.146 12 P CA 0.942 64.054 63.100 0.021 0.000 0.773 12 P CB -0.293 31.413 31.700 0.011 0.000 0.772 13 c N -2.043 116.581 118.600 0.040 0.000 2.594 13 c HA 0.159 4.729 4.570 -0.000 0.000 0.265 13 c C 2.456 176.605 174.090 0.099 0.000 1.351 13 c CA -0.231 56.140 56.329 0.069 0.000 1.744 13 c CB -1.445 41.102 42.510 0.061 0.000 1.890 13 c HN 0.217 nan 8.230 nan 0.000 0.551 14 I N 2.343 122.952 120.570 0.064 0.000 2.118 14 I HA -0.196 3.974 4.170 -0.000 0.000 0.241 14 I C -0.358 175.793 176.117 0.058 0.000 1.070 14 I CA 1.947 63.279 61.300 0.053 0.000 1.327 14 I CB -1.761 36.258 38.000 0.032 0.000 1.034 14 I HN 0.195 nan 8.210 nan 0.000 0.405 15 P HA -0.248 nan 4.420 nan 0.000 0.216 15 P C 1.662 179.003 177.300 0.069 0.000 1.157 15 P CA 1.657 64.791 63.100 0.057 0.000 0.880 15 P CB -0.166 31.573 31.700 0.065 0.000 0.791 16 Y N 0.684 120.986 120.300 0.003 0.000 2.181 16 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 16 Y C 2.055 177.957 175.900 0.003 0.000 1.146 16 Y CA 1.437 59.538 58.100 0.003 0.000 1.164 16 Y CB -0.942 37.520 38.460 0.004 0.000 0.982 16 Y HN -0.189 nan 8.280 nan 0.000 0.515 17 V N -1.199 118.738 119.914 0.038 0.000 2.626 17 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 17 V C 2.035 178.070 176.094 -0.099 0.000 1.067 17 V CA 1.906 64.183 62.300 -0.038 0.000 1.081 17 V CB -0.578 31.273 31.823 0.046 0.000 0.686 17 V HN 0.330 nan 8.190 nan 0.000 0.468 18 R N 0.932 121.389 120.500 -0.073 0.000 2.112 18 R HA 0.265 4.605 4.340 -0.000 0.000 0.216 18 R C 2.018 178.260 176.300 -0.096 0.000 1.080 18 R CA 1.010 57.071 56.100 -0.065 0.000 0.996 18 R CB -0.143 30.139 30.300 -0.029 0.000 0.902 18 R HN 0.608 nan 8.270 nan 0.000 0.449 19 G N -0.393 108.331 108.800 -0.127 0.000 3.815 19 G HA2 0.361 4.321 3.960 -0.000 0.000 0.265 19 G HA3 0.361 4.321 3.960 -0.000 0.000 0.265 19 G C 0.353 175.139 174.900 -0.190 0.000 1.026 19 G CA 0.140 45.165 45.100 -0.124 0.000 0.868 19 G HN 0.492 nan 8.290 nan 0.000 0.476 20 G N -0.316 108.238 108.800 -0.411 0.000 2.692 20 G HA2 0.331 4.291 3.960 -0.000 0.000 0.248 20 G HA3 0.331 4.291 3.960 -0.000 0.000 0.248 20 G C 1.008 175.858 174.900 -0.084 0.000 1.340 20 G CA 0.786 45.524 45.100 -0.603 0.000 0.896 20 G HN 2.165 nan 8.290 nan 0.000 0.570 21 G N -1.124 107.760 108.800 0.141 0.000 2.754 21 G HA2 0.386 4.346 3.960 -0.000 0.000 0.241 21 G HA3 0.386 4.346 3.960 -0.000 0.000 0.241 21 G C 0.914 175.975 174.900 0.268 0.000 1.281 21 G CA 1.809 47.020 45.100 0.186 0.000 0.971 21 G HN 2.738 nan 8.290 nan 0.000 0.569 22 A N -0.373 122.556 122.820 0.182 0.000 2.440 22 A HA 0.585 4.905 4.320 -0.000 0.000 0.251 22 A C 0.241 177.863 177.584 0.064 0.000 1.089 22 A CA 0.713 52.810 52.037 0.101 0.000 0.779 22 A CB 0.840 19.877 19.000 0.062 0.000 1.022 22 A HN 1.699 nan 8.150 nan 0.000 0.492 23 V N 6.296 126.165 119.914 -0.075 0.000 2.276 23 V HA 0.268 4.387 4.120 -0.000 0.000 0.268 23 V C -1.849 174.185 176.094 -0.101 0.000 1.032 23 V CA -1.034 61.144 62.300 -0.203 0.000 0.810 23 V CB 0.731 32.333 31.823 -0.368 0.000 1.060 23 V HN 0.946 nan 8.190 nan 0.000 0.446 24 P HA 0.264 nan 4.420 nan 0.000 0.272 24 P C -2.307 174.970 177.300 -0.038 0.000 1.230 24 P CA -1.319 61.762 63.100 -0.031 0.000 0.788 24 P CB 0.991 32.685 31.700 -0.009 0.000 0.949 25 P HA -0.189 nan 4.420 nan 0.000 0.216 25 P C 1.544 178.831 177.300 -0.022 0.000 1.153 25 P CA 2.200 65.285 63.100 -0.026 0.000 0.858 25 P CB -0.383 31.306 31.700 -0.018 0.000 0.789 26 A N -1.046 121.765 122.820 -0.015 0.000 1.978 26 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 26 A C 2.454 180.031 177.584 -0.011 0.000 1.170 26 A CA 1.847 53.879 52.037 -0.010 0.000 0.636 26 A CB -1.893 17.105 19.000 -0.004 0.000 0.810 26 A HN 0.364 nan 8.150 nan 0.000 0.448 27 c N -1.373 117.216 118.600 -0.018 0.000 2.446 27 c HA -0.106 4.464 4.570 -0.000 0.000 0.277 27 c C 2.816 176.890 174.090 -0.027 0.000 1.275 27 c CA 1.206 57.524 56.329 -0.019 0.000 1.727 27 c CB -1.697 40.794 42.510 -0.033 0.000 2.010 27 c HN 0.676 nan 8.230 nan 0.000 0.486 28 c N 1.336 119.913 118.600 -0.039 0.000 2.440 28 c HA -0.035 4.535 4.570 -0.000 0.000 0.278 28 c C 2.515 176.593 174.090 -0.021 0.000 1.295 28 c CA 1.231 57.538 56.329 -0.036 0.000 1.738 28 c CB -1.629 40.855 42.510 -0.044 0.000 1.987 28 c HN 0.707 nan 8.230 nan 0.000 0.492 29 N N 1.110 119.800 118.700 -0.017 0.000 2.166 29 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 29 N C 1.885 177.391 175.510 -0.006 0.000 1.019 29 N CA 1.748 54.792 53.050 -0.010 0.000 0.856 29 N CB -0.781 37.701 38.487 -0.008 0.000 0.993 29 N HN 0.625 nan 8.380 nan 0.000 0.426 30 G N 1.246 110.043 108.800 -0.005 0.000 2.404 30 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 30 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 30 G C 1.644 176.545 174.900 0.002 0.000 1.174 30 G CA 0.322 45.422 45.100 -0.000 0.000 0.780 30 G HN 0.253 nan 8.290 nan 0.000 0.537 31 I N 0.212 120.782 120.570 -0.000 0.000 2.208 31 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 31 I C 3.035 179.155 176.117 0.005 0.000 1.097 31 I CA 1.047 62.350 61.300 0.004 0.000 1.363 31 I CB -0.238 37.762 38.000 0.000 0.000 1.051 31 I HN 0.101 nan 8.210 nan 0.000 0.413 32 R N 0.378 120.878 120.500 0.000 0.000 2.115 32 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 32 R C 2.062 178.364 176.300 0.004 0.000 1.111 32 R CA 1.549 57.650 56.100 0.002 0.000 0.976 32 R CB -0.468 29.831 30.300 -0.003 0.000 0.870 32 R HN 0.343 nan 8.270 nan 0.000 0.445 33 N N 0.304 119.006 118.700 0.003 0.000 2.188 33 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 33 N C 1.562 177.075 175.510 0.005 0.000 1.018 33 N CA 0.803 53.855 53.050 0.003 0.000 0.858 33 N CB 0.131 38.619 38.487 0.002 0.000 0.989 33 N HN -0.074 nan 8.380 nan 0.000 0.426 34 V N 0.770 120.688 119.914 0.007 0.000 2.358 34 V HA -0.161 3.958 4.120 -0.000 0.000 0.246 34 V C 2.216 178.317 176.094 0.011 0.000 1.047 34 V CA 1.625 63.930 62.300 0.008 0.000 1.035 34 V CB -0.762 31.067 31.823 0.009 0.000 0.658 34 V HN 0.514 nan 8.190 nan 0.000 0.452 35 N N 0.416 119.124 118.700 0.014 0.000 2.120 35 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 35 N C 1.618 177.138 175.510 0.015 0.000 1.024 35 N CA 1.366 54.428 53.050 0.019 0.000 0.852 35 N CB -0.015 38.485 38.487 0.022 0.000 1.003 35 N HN 0.469 nan 8.380 nan 0.000 0.424 36 N N 0.945 119.651 118.700 0.011 0.000 2.354 36 N HA -0.095 4.645 4.740 -0.000 0.000 0.179 36 N C 1.661 177.175 175.510 0.007 0.000 1.021 36 N CA 0.302 53.357 53.050 0.008 0.000 0.887 36 N CB -0.157 38.333 38.487 0.006 0.000 0.974 36 N HN 0.250 nan 8.380 nan 0.000 0.437 37 L N 1.034 122.261 121.223 0.006 0.000 2.095 37 L HA 0.156 4.496 4.340 -0.000 0.000 0.204 37 L C 0.554 177.427 176.870 0.005 0.000 1.080 37 L CA 0.823 55.666 54.840 0.005 0.000 0.759 37 L CB -0.664 41.397 42.059 0.004 0.000 0.914 37 L HN -0.051 nan 8.230 nan 0.000 0.439 38 A N -0.321 122.502 122.820 0.006 0.000 2.391 38 A HA 0.405 4.725 4.320 -0.000 0.000 0.316 38 A C 0.736 178.326 177.584 0.008 0.000 1.381 38 A CA -0.499 51.541 52.037 0.004 0.000 0.998 38 A CB -0.049 18.952 19.000 0.002 0.000 1.147 38 A HN 0.240 nan 8.150 nan 0.000 0.545 39 R N 1.037 121.541 120.500 0.007 0.000 2.119 39 R HA 0.082 4.422 4.340 -0.000 0.000 0.202 39 R C 1.157 177.463 176.300 0.010 0.000 1.114 39 R CA 1.369 57.475 56.100 0.010 0.000 1.089 39 R CB -1.368 28.937 30.300 0.009 0.000 1.000 39 R HN 0.748 nan 8.270 nan 0.000 0.487 40 T N -0.592 113.966 114.554 0.005 0.000 2.856 40 T HA 0.044 4.394 4.350 -0.000 0.000 0.306 40 T C 1.247 175.948 174.700 0.001 0.000 1.062 40 T CA 0.131 62.233 62.100 0.004 0.000 1.083 40 T CB 1.050 69.918 68.868 0.001 0.000 0.984 40 T HN 0.046 nan 8.240 nan 0.000 0.542 41 T N 3.220 117.775 114.554 0.001 0.000 2.684 41 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 41 T C -0.780 173.910 174.700 -0.016 0.000 1.036 41 T CA 1.606 63.703 62.100 -0.005 0.000 1.148 41 T CB -1.299 67.568 68.868 -0.001 0.000 0.863 41 T HN 0.592 nan 8.240 nan 0.000 0.436 42 P HA -0.041 nan 4.420 nan 0.000 0.216 42 P C 0.938 178.227 177.300 -0.018 0.000 1.150 42 P CA 1.082 64.172 63.100 -0.016 0.000 0.837 42 P CB -0.047 31.646 31.700 -0.011 0.000 0.786 43 D N -1.173 119.220 120.400 -0.013 0.000 2.117 43 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 43 D C 2.045 178.334 176.300 -0.017 0.000 0.982 43 D CA 0.961 54.954 54.000 -0.012 0.000 0.828 43 D CB -0.442 40.354 40.800 -0.006 0.000 0.967 43 D HN 0.119 nan 8.370 nan 0.000 0.464 44 R N 0.236 120.724 120.500 -0.020 0.000 2.115 44 R HA -0.046 4.294 4.340 -0.000 0.000 0.230 44 R C 2.260 178.526 176.300 -0.058 0.000 1.111 44 R CA 0.889 56.972 56.100 -0.030 0.000 0.976 44 R CB -0.099 30.188 30.300 -0.022 0.000 0.870 44 R HN 0.347 nan 8.270 nan 0.000 0.445 45 Q N -0.123 119.641 119.800 -0.060 0.000 2.172 45 Q HA -0.002 4.337 4.340 -0.000 0.000 0.200 45 Q C 2.157 178.126 176.000 -0.052 0.000 0.964 45 Q CA 1.159 56.917 55.803 -0.074 0.000 0.855 45 Q CB 0.032 28.731 28.738 -0.065 0.000 0.918 45 Q HN 0.331 nan 8.270 nan 0.000 0.444 46 A N 1.254 124.052 122.820 -0.036 0.000 1.930 46 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 46 A C 2.292 179.861 177.584 -0.025 0.000 1.175 46 A CA 1.477 53.498 52.037 -0.026 0.000 0.627 46 A CB -0.636 18.353 19.000 -0.018 0.000 0.815 46 A HN 0.372 nan 8.150 nan 0.000 0.443 47 A N -0.884 121.921 122.820 -0.025 0.000 1.877 47 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 47 A C 2.416 179.985 177.584 -0.024 0.000 1.186 47 A CA 1.685 53.710 52.037 -0.019 0.000 0.620 47 A CB -1.504 17.488 19.000 -0.014 0.000 0.822 47 A HN 0.892 nan 8.150 nan 0.000 0.443 48 c N 0.115 118.690 118.600 -0.042 0.000 2.398 48 c HA -0.170 4.400 4.570 -0.000 0.000 0.276 48 c C 2.581 176.649 174.090 -0.036 0.000 1.222 48 c CA 1.675 57.973 56.329 -0.051 0.000 1.746 48 c CB -1.688 40.764 42.510 -0.096 0.000 2.039 48 c HN 0.671 nan 8.230 nan 0.000 0.470 49 N N -0.324 118.355 118.700 -0.036 0.000 2.120 49 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 49 N C 1.801 177.301 175.510 -0.016 0.000 1.024 49 N CA 1.923 54.958 53.050 -0.026 0.000 0.852 49 N CB -0.374 38.098 38.487 -0.025 0.000 1.003 49 N HN 0.632 nan 8.380 nan 0.000 0.424 50 c N 0.951 119.542 118.600 -0.014 0.000 2.425 50 c HA -0.033 4.536 4.570 -0.000 0.000 0.277 50 c C 2.728 176.815 174.090 -0.005 0.000 1.280 50 c CA 0.046 56.370 56.329 -0.008 0.000 1.744 50 c CB -1.143 41.363 42.510 -0.006 0.000 1.989 50 c HN 0.455 nan 8.230 nan 0.000 0.491 51 L N 1.083 122.303 121.223 -0.006 0.000 2.079 51 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 51 L C 2.446 179.316 176.870 0.000 0.000 1.081 51 L CA 1.911 56.751 54.840 -0.000 0.000 0.752 51 L CB -1.078 40.982 42.059 0.000 0.000 0.896 51 L HN 0.478 nan 8.230 nan 0.000 0.433 52 K N -0.833 119.565 120.400 -0.004 0.000 2.062 52 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 52 K C 2.021 178.619 176.600 -0.002 0.000 1.051 52 K CA 0.950 57.235 56.287 -0.003 0.000 0.941 52 K CB -0.036 32.459 32.500 -0.008 0.000 0.719 52 K HN 0.417 nan 8.250 nan 0.000 0.440 53 Q N 0.808 120.606 119.800 -0.004 0.000 2.050 53 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 53 Q C 2.183 178.183 176.000 -0.000 0.000 0.980 53 Q CA 1.348 57.150 55.803 -0.002 0.000 0.840 53 Q CB -0.188 28.548 28.738 -0.003 0.000 0.898 53 Q HN 0.273 nan 8.270 nan 0.000 0.424 54 L N 0.045 121.269 121.223 0.001 0.000 2.141 54 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 54 L C 2.435 179.309 176.870 0.005 0.000 1.094 54 L CA 0.682 55.524 54.840 0.004 0.000 0.763 54 L CB -0.322 41.740 42.059 0.005 0.000 0.908 54 L HN 0.118 nan 8.230 nan 0.000 0.437 55 S N 0.262 115.965 115.700 0.006 0.000 2.355 55 S HA -0.133 4.336 4.470 -0.000 0.000 0.222 55 S C 2.198 176.800 174.600 0.004 0.000 1.031 55 S CA 1.204 59.408 58.200 0.007 0.000 0.993 55 S CB -0.291 62.913 63.200 0.008 0.000 0.859 55 S HN 0.485 nan 8.310 nan 0.000 0.453 56 A N 0.551 123.372 122.820 0.002 0.000 2.125 56 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 56 A C 2.164 179.748 177.584 0.000 0.000 1.156 56 A CA 1.643 53.680 52.037 0.000 0.000 0.671 56 A CB -0.572 18.428 19.000 -0.000 0.000 0.794 56 A HN 0.443 nan 8.150 nan 0.000 0.459 57 S N -1.033 114.668 115.700 0.001 0.000 2.458 57 S HA 0.090 4.560 4.470 -0.000 0.000 0.223 57 S C 0.590 175.192 174.600 0.002 0.000 1.019 57 S CA 0.271 58.472 58.200 0.002 0.000 0.937 57 S CB -0.232 62.969 63.200 0.002 0.000 0.788 57 S HN 0.178 nan 8.310 nan 0.000 0.511 58 V N 5.262 125.178 119.914 0.003 0.000 2.455 58 V HA 0.328 4.448 4.120 -0.000 0.000 0.273 58 V C -2.150 173.944 176.094 -0.000 0.000 1.045 58 V CA -1.764 60.538 62.300 0.003 0.000 0.976 58 V CB 0.933 32.760 31.823 0.006 0.000 0.993 58 V HN 0.375 nan 8.190 nan 0.000 0.475 59 P HA 0.276 nan 4.420 nan 0.000 0.282 59 P C 0.574 177.870 177.300 -0.007 0.000 1.274 59 P CA 0.518 63.616 63.100 -0.004 0.000 0.770 59 P CB 1.191 32.889 31.700 -0.003 0.000 0.867 60 G N 2.431 111.226 108.800 -0.009 0.000 2.142 60 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.225 60 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.225 60 G C -0.016 174.872 174.900 -0.020 0.000 1.015 60 G CA -0.132 44.959 45.100 -0.015 0.000 0.716 60 G HN 0.689 nan 8.290 nan 0.000 0.508 61 V N -1.579 118.326 119.914 -0.015 0.000 2.585 61 V HA 0.482 4.602 4.120 -0.000 0.000 0.296 61 V C 0.550 176.629 176.094 -0.026 0.000 1.035 61 V CA -0.093 62.196 62.300 -0.018 0.000 1.084 61 V CB 1.463 33.282 31.823 -0.006 0.000 0.953 61 V HN 0.504 nan 8.190 nan 0.000 0.483 62 N N 4.817 123.492 118.700 -0.042 0.000 2.462 62 N HA 0.376 5.116 4.740 -0.000 0.000 0.242 62 N C -1.821 173.670 175.510 -0.033 0.000 1.010 62 N CA -1.801 51.219 53.050 -0.048 0.000 0.939 62 N CB 1.764 40.200 38.487 -0.086 0.000 1.127 62 N HN 0.462 nan 8.380 nan 0.000 0.509 63 P HA -0.223 nan 4.420 nan 0.000 0.217 63 P C 0.571 177.875 177.300 0.006 0.000 1.158 63 P CA 1.334 64.434 63.100 -0.001 0.000 0.887 63 P CB 0.221 31.921 31.700 -0.000 0.000 0.792 64 N N -1.321 117.376 118.700 -0.004 0.000 2.188 64 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 64 N C 1.389 176.911 175.510 0.020 0.000 1.018 64 N CA 0.985 54.040 53.050 0.007 0.000 0.858 64 N CB -0.903 37.583 38.487 -0.003 0.000 0.989 64 N HN 0.202 nan 8.380 nan 0.000 0.426 65 N N 1.397 120.085 118.700 -0.020 0.000 2.188 65 N HA -0.024 4.716 4.740 -0.000 0.000 0.184 65 N C 1.701 177.288 175.510 0.128 0.000 1.018 65 N CA 0.911 53.951 53.050 -0.017 0.000 0.858 65 N CB -0.356 37.950 38.487 -0.302 0.000 0.989 65 N HN 0.218 nan 8.380 nan 0.000 0.426 66 A N 0.831 123.694 122.820 0.070 0.000 1.930 66 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 66 A C 2.284 179.920 177.584 0.087 0.000 1.175 66 A CA 1.723 53.814 52.037 0.089 0.000 0.627 66 A CB -0.674 18.356 19.000 0.050 0.000 0.815 66 A HN 0.296 nan 8.150 nan 0.000 0.443 67 A N -0.499 122.363 122.820 0.070 0.000 2.014 67 A HA 0.303 4.623 4.320 -0.000 0.000 0.218 67 A C 2.310 179.935 177.584 0.069 0.000 1.163 67 A CA 1.638 53.712 52.037 0.061 0.000 0.652 67 A CB -0.616 18.412 19.000 0.047 0.000 0.808 67 A HN 0.950 nan 8.150 nan 0.000 0.449 68 A N -0.601 122.276 122.820 0.096 0.000 2.072 68 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 68 A C 2.003 179.635 177.584 0.080 0.000 1.156 68 A CA 0.632 52.726 52.037 0.096 0.000 0.701 68 A CB -0.409 18.669 19.000 0.131 0.000 0.816 68 A HN 0.430 nan 8.150 nan 0.000 0.458 69 L N -0.197 121.087 121.223 0.103 0.000 1.990 69 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 69 L C -0.373 176.492 176.870 -0.009 0.000 1.072 69 L CA 2.031 56.882 54.840 0.018 0.000 0.755 69 L CB -1.408 40.680 42.059 0.048 0.000 0.889 69 L HN 0.234 nan 8.230 nan 0.000 0.432 70 P HA -0.193 nan 4.420 nan 0.000 0.215 70 P C 1.490 178.789 177.300 -0.002 0.000 1.163 70 P CA 1.963 65.069 63.100 0.010 0.000 0.894 70 P CB -0.263 31.453 31.700 0.028 0.000 0.791 71 G N 0.004 108.806 108.800 0.003 0.000 2.459 71 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 71 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 71 G C 1.505 176.395 174.900 -0.016 0.000 1.183 71 G CA 0.942 46.040 45.100 -0.004 0.000 0.776 71 G HN 0.250 nan 8.290 nan 0.000 0.552 72 K N -0.682 119.702 120.400 -0.025 0.000 2.160 72 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 72 K C 2.109 178.671 176.600 -0.062 0.000 1.047 72 K CA 1.103 57.359 56.287 -0.052 0.000 0.930 72 K CB -0.276 32.167 32.500 -0.095 0.000 0.720 72 K HN 0.328 nan 8.250 nan 0.000 0.450 73 c N 0.348 118.913 118.600 -0.058 0.000 2.673 73 c HA 0.185 4.755 4.570 -0.000 0.000 0.274 73 c C 1.267 175.338 174.090 -0.032 0.000 1.276 73 c CA 0.159 56.457 56.329 -0.052 0.000 1.701 73 c CB -0.958 41.521 42.510 -0.051 0.000 1.836 73 c HN 0.755 nan 8.230 nan 0.000 0.596 74 G N 1.082 109.867 108.800 -0.025 0.000 2.198 74 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 74 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 74 G C -0.025 174.868 174.900 -0.012 0.000 1.025 74 G CA 0.486 45.575 45.100 -0.017 0.000 0.769 74 G HN 0.443 nan 8.290 nan 0.000 0.507 75 V N 1.039 120.947 119.914 -0.009 0.000 2.350 75 V HA 0.510 4.630 4.120 -0.000 0.000 0.276 75 V C 0.741 176.836 176.094 0.001 0.000 1.028 75 V CA -0.324 61.974 62.300 -0.002 0.000 0.860 75 V CB 1.700 33.524 31.823 0.002 0.000 0.990 75 V HN 0.345 nan 8.190 nan 0.000 0.453 76 S N 6.700 122.399 115.700 -0.001 0.000 2.455 76 S HA 0.530 5.000 4.470 -0.000 0.000 0.278 76 S C -0.163 174.438 174.600 0.001 0.000 1.216 76 S CA -0.052 58.144 58.200 -0.007 0.000 1.055 76 S CB -0.149 63.042 63.200 -0.015 0.000 0.939 76 S HN 0.548 nan 8.310 nan 0.000 0.494 77 I N 5.044 125.612 120.570 -0.002 0.000 2.517 77 I HA 0.240 4.410 4.170 -0.000 0.000 0.280 77 I C -2.072 174.002 176.117 -0.071 0.000 1.061 77 I CA -2.001 59.315 61.300 0.026 0.000 1.091 77 I CB 2.161 40.216 38.000 0.090 0.000 1.205 77 I HN 0.361 nan 8.210 nan 0.000 0.459 78 P HA -0.086 nan 4.420 nan 0.000 0.231 78 P C -1.027 175.805 177.300 -0.780 0.000 1.154 78 P CA 1.314 64.064 63.100 -0.583 0.000 0.762 78 P CB -0.240 30.992 31.700 -0.780 0.000 0.790 79 Y N -1.808 118.495 120.300 0.005 0.000 2.536 79 Y HA 0.431 4.981 4.550 -0.000 0.000 0.347 79 Y C 0.694 176.598 175.900 0.007 0.000 1.000 79 Y CA -1.629 56.474 58.100 0.005 0.000 1.051 79 Y CB 1.334 39.797 38.460 0.005 0.000 1.259 79 Y HN -0.442 nan 8.280 nan 0.000 0.468 80 K N 1.979 122.472 120.400 0.155 0.000 2.218 80 K HA 0.346 4.666 4.320 -0.000 0.000 0.276 80 K C -0.630 176.026 176.600 0.093 0.000 1.022 80 K CA -0.467 55.876 56.287 0.093 0.000 0.946 80 K CB 0.482 33.020 32.500 0.064 0.000 1.000 80 K HN 0.609 nan 8.250 nan 0.000 0.468 81 I N 3.685 124.297 120.570 0.071 0.000 2.213 81 I HA 0.047 4.217 4.170 -0.000 0.000 0.295 81 I C 0.152 176.295 176.117 0.042 0.000 1.172 81 I CA 0.430 61.764 61.300 0.057 0.000 1.443 81 I CB -0.872 37.161 38.000 0.055 0.000 1.491 81 I HN 0.444 nan 8.210 nan 0.000 0.652 82 S N 2.897 118.619 115.700 0.037 0.000 2.595 82 S HA 0.691 5.160 4.470 -0.000 0.000 0.281 82 S C 0.916 175.526 174.600 0.017 0.000 1.117 82 S CA -0.083 58.133 58.200 0.026 0.000 0.873 82 S CB 1.962 65.178 63.200 0.027 0.000 1.108 82 S HN 0.528 nan 8.310 nan 0.000 0.477 83 A N 2.156 124.983 122.820 0.012 0.000 2.121 83 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 83 A C 1.900 179.487 177.584 0.005 0.000 1.154 83 A CA 1.682 53.723 52.037 0.006 0.000 0.679 83 A CB -0.762 18.240 19.000 0.004 0.000 0.795 83 A HN 0.741 nan 8.150 nan 0.000 0.458 84 S N -0.274 115.432 115.700 0.010 0.000 2.461 84 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 84 S C 0.894 175.501 174.600 0.012 0.000 1.005 84 S CA 0.461 58.667 58.200 0.010 0.000 0.942 84 S CB -0.216 62.992 63.200 0.014 0.000 0.776 84 S HN 0.579 nan 8.310 nan 0.000 0.514 85 T N 3.892 118.455 114.554 0.015 0.000 2.867 85 T HA 0.059 4.409 4.350 -0.000 0.000 0.297 85 T C 0.079 174.773 174.700 -0.009 0.000 0.989 85 T CA -0.093 62.016 62.100 0.016 0.000 1.159 85 T CB 0.068 68.951 68.868 0.024 0.000 0.928 85 T HN 0.230 nan 8.240 nan 0.000 0.538 86 N N 2.302 120.995 118.700 -0.012 0.000 2.406 86 N HA 0.085 4.825 4.740 -0.000 0.000 0.251 86 N C 0.934 176.405 175.510 -0.066 0.000 1.069 86 N CA -0.496 52.538 53.050 -0.027 0.000 0.947 86 N CB 0.027 38.506 38.487 -0.013 0.000 1.111 86 N HN 0.570 nan 8.380 nan 0.000 0.497 87 c N 2.622 121.177 118.600 -0.075 0.000 2.409 87 c HA -0.091 4.479 4.570 -0.000 0.000 0.284 87 c C 2.270 176.291 174.090 -0.115 0.000 1.354 87 c CA 1.075 57.336 56.329 -0.113 0.000 1.787 87 c CB -1.709 40.751 42.510 -0.082 0.000 1.900 87 c HN 0.880 nan 8.230 nan 0.000 0.520 88 A N 0.571 123.347 122.820 -0.073 0.000 2.239 88 A HA -0.069 4.251 4.320 -0.000 0.000 0.209 88 A C 2.083 179.635 177.584 -0.054 0.000 1.171 88 A CA 1.838 53.842 52.037 -0.055 0.000 0.768 88 A CB -0.586 18.395 19.000 -0.031 0.000 0.790 88 A HN 0.702 nan 8.150 nan 0.000 0.478 89 T N -3.858 110.651 114.554 -0.076 0.000 3.040 89 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 89 T C 0.359 174.995 174.700 -0.106 0.000 1.058 89 T CA 0.096 62.172 62.100 -0.038 0.000 0.988 89 T CB -0.355 68.525 68.868 0.020 0.000 0.993 89 T HN -0.053 nan 8.240 nan 0.000 0.519 90 V N 3.432 123.160 119.914 -0.310 0.000 2.637 90 V HA 0.359 4.479 4.120 -0.000 0.000 0.296 90 V C 0.411 176.404 176.094 -0.169 0.000 1.046 90 V CA -0.565 61.395 62.300 -0.567 0.000 1.066 90 V CB 0.674 32.138 31.823 -0.599 0.000 0.968 90 V HN 0.665 nan 8.190 nan 0.000 0.483 91 K N 0.000 120.405 120.400 0.009 0.000 2.780 91 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 91 K CA 0.000 56.325 56.287 0.062 0.000 0.838 91 K CB 0.000 32.567 32.500 0.112 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543