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 2qw7_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQLAKVLGTV VSTSKTPNLT GVKLLLVQFL DTKGQPLERY EVAGDVVGAG DATA SEQUENCE LNEWVLVARG SAARKERGNG DRPLDAMVVG IIDTVNVASG SLYNKRDD 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 0.227 1 M C 0.000 176.181 176.300 -0.199 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.076 0.000 1.302 2 Q N 2.184 121.799 119.800 -0.309 0.000 2.274 2 Q HA 0.670 5.010 4.340 -0.000 0.000 0.260 2 Q C -1.078 174.722 176.000 -0.333 0.000 0.974 2 Q CA -0.488 55.028 55.803 -0.477 0.000 0.876 2 Q CB 1.898 29.946 28.738 -1.149 0.000 1.297 2 Q HN 0.648 nan 8.270 nan 0.000 0.446 3 L N 1.280 122.337 121.223 -0.277 0.000 2.426 3 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 3 L C 0.170 176.887 176.870 -0.256 0.000 1.169 3 L CA -0.176 54.527 54.840 -0.229 0.000 0.836 3 L CB 0.628 42.541 42.059 -0.242 0.000 1.112 3 L HN 0.651 nan 8.230 nan 0.000 0.465 4 A N 3.518 126.199 122.820 -0.232 0.000 2.610 4 A HA 0.642 4.962 4.320 -0.000 0.000 0.291 4 A C -1.379 176.049 177.584 -0.260 0.000 1.086 4 A CA -0.754 51.198 52.037 -0.141 0.000 0.677 4 A CB 1.771 20.857 19.000 0.144 0.000 1.278 4 A HN 0.596 nan 8.150 nan 0.000 0.414 5 K N 0.755 121.023 120.400 -0.221 0.000 2.259 5 K HA 0.631 4.951 4.320 -0.000 0.000 0.252 5 K C -1.269 175.310 176.600 -0.035 0.000 0.936 5 K CA -0.558 55.630 56.287 -0.165 0.000 0.810 5 K CB 1.870 34.246 32.500 -0.207 0.000 1.143 5 K HN 0.477 nan 8.250 nan 0.000 0.427 6 V N 6.106 126.031 119.914 0.019 0.000 2.427 6 V HA 0.020 4.140 4.120 -0.000 0.000 0.268 6 V C 0.963 177.067 176.094 0.017 0.000 1.046 6 V CA -0.095 62.221 62.300 0.026 0.000 0.970 6 V CB 0.947 32.796 31.823 0.045 0.000 1.001 6 V HN 0.796 nan 8.190 nan 0.000 0.476 7 L N 4.458 125.679 121.223 -0.004 0.000 2.202 7 L HA 0.479 4.819 4.340 -0.000 0.000 0.205 7 L C 1.158 178.019 176.870 -0.015 0.000 1.083 7 L CA 1.864 56.693 54.840 -0.018 0.000 0.790 7 L CB -0.395 41.635 42.059 -0.050 0.000 0.942 7 L HN 0.871 nan 8.230 nan 0.000 0.452 8 G N -2.263 106.529 108.800 -0.014 0.000 2.364 8 G HA2 0.413 4.373 3.960 -0.000 0.000 0.286 8 G HA3 0.413 4.373 3.960 -0.000 0.000 0.286 8 G C -1.265 173.630 174.900 -0.008 0.000 1.241 8 G CA 0.150 45.242 45.100 -0.012 0.000 0.887 8 G HN 0.058 nan 8.290 nan 0.000 0.484 9 T N -2.166 112.383 114.554 -0.009 0.000 2.907 9 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 9 T C -0.969 173.725 174.700 -0.011 0.000 1.043 9 T CA -0.576 61.522 62.100 -0.004 0.000 1.003 9 T CB 1.776 70.645 68.868 0.002 0.000 1.084 9 T HN 1.154 nan 8.240 nan 0.000 0.483 10 V N 2.758 122.669 119.914 -0.006 0.000 2.448 10 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 10 V C -0.254 175.839 176.094 -0.002 0.000 1.025 10 V CA -0.881 61.414 62.300 -0.008 0.000 0.859 10 V CB 1.490 33.309 31.823 -0.006 0.000 0.988 10 V HN 0.885 nan 8.190 nan 0.000 0.431 11 V N 3.575 123.486 119.914 -0.004 0.000 2.398 11 V HA 0.655 4.775 4.120 -0.000 0.000 0.286 11 V C 0.152 176.245 176.094 -0.001 0.000 1.026 11 V CA -0.090 62.209 62.300 -0.002 0.000 0.868 11 V CB 1.734 33.556 31.823 -0.002 0.000 0.982 11 V HN 0.924 nan 8.190 nan 0.000 0.443 12 S N 2.826 118.526 115.700 0.001 0.000 2.594 12 S HA 0.474 4.944 4.470 -0.000 0.000 0.296 12 S C 0.479 175.080 174.600 0.002 0.000 1.124 12 S CA -0.258 57.943 58.200 0.002 0.000 1.011 12 S CB 2.023 65.225 63.200 0.004 0.000 1.016 12 S HN 0.751 nan 8.310 nan 0.000 0.485 13 T N 2.589 117.144 114.554 0.001 0.000 3.046 13 T HA 0.211 4.561 4.350 -0.000 0.000 0.242 13 T C 0.499 175.200 174.700 0.002 0.000 1.018 13 T CA 0.288 62.389 62.100 0.001 0.000 1.131 13 T CB 0.069 68.937 68.868 0.000 0.000 0.904 13 T HN 0.514 nan 8.240 nan 0.000 0.459 14 S N 3.117 118.817 115.700 0.001 0.000 2.485 14 S HA 0.385 4.855 4.470 -0.000 0.000 0.312 14 S C -0.136 174.466 174.600 0.002 0.000 1.102 14 S CA -0.550 57.651 58.200 0.001 0.000 1.066 14 S CB -0.169 63.031 63.200 0.001 0.000 1.102 14 S HN 0.502 nan 8.310 nan 0.000 0.519 15 K N 0.299 120.700 120.400 0.003 0.000 2.533 15 K HA 0.468 4.788 4.320 -0.000 0.000 0.284 15 K C -0.658 175.944 176.600 0.003 0.000 1.025 15 K CA -1.074 55.215 56.287 0.003 0.000 0.900 15 K CB 0.458 32.961 32.500 0.004 0.000 1.519 15 K HN 0.335 nan 8.250 nan 0.000 0.432 16 T N -1.131 113.425 114.554 0.004 0.000 2.930 16 T HA 0.145 4.495 4.350 -0.000 0.000 0.306 16 T C -1.343 173.359 174.700 0.004 0.000 1.045 16 T CA -1.090 61.012 62.100 0.003 0.000 1.134 16 T CB 0.444 69.314 68.868 0.003 0.000 0.961 16 T HN 0.463 nan 8.240 nan 0.000 0.545 17 P HA -0.128 nan 4.420 nan 0.000 0.221 17 P C 0.650 177.952 177.300 0.004 0.000 1.145 17 P CA 1.108 64.210 63.100 0.003 0.000 0.795 17 P CB -0.282 31.419 31.700 0.003 0.000 0.775 18 N N -0.754 117.949 118.700 0.004 0.000 2.521 18 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 18 N C 1.045 176.558 175.510 0.006 0.000 1.146 18 N CA 0.367 53.419 53.050 0.005 0.000 0.893 18 N CB -0.623 37.867 38.487 0.004 0.000 0.975 18 N HN 0.066 nan 8.380 nan 0.000 0.451 19 L N 0.210 121.437 121.223 0.006 0.000 2.728 19 L HA 0.256 4.596 4.340 -0.000 0.000 0.238 19 L C -0.118 176.756 176.870 0.007 0.000 1.143 19 L CA 0.191 55.035 54.840 0.007 0.000 0.937 19 L CB -0.200 41.864 42.059 0.007 0.000 1.225 19 L HN -0.007 nan 8.230 nan 0.000 0.507 20 T N -0.272 114.286 114.554 0.006 0.000 2.794 20 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 20 T C 1.126 175.830 174.700 0.006 0.000 0.949 20 T CA 0.467 62.571 62.100 0.006 0.000 1.101 20 T CB 0.937 69.808 68.868 0.005 0.000 0.905 20 T HN 0.447 nan 8.240 nan 0.000 0.516 21 G N 2.497 111.301 108.800 0.007 0.000 2.175 21 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 21 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 21 G C 0.110 175.015 174.900 0.009 0.000 0.982 21 G CA -0.183 44.921 45.100 0.007 0.000 0.641 21 G HN 0.755 nan 8.290 nan 0.000 0.527 22 V N 1.192 121.111 119.914 0.009 0.000 2.383 22 V HA 0.548 4.668 4.120 -0.000 0.000 0.275 22 V C 0.652 176.754 176.094 0.012 0.000 1.036 22 V CA -0.634 61.673 62.300 0.011 0.000 0.889 22 V CB 1.551 33.381 31.823 0.012 0.000 0.985 22 V HN 0.424 nan 8.190 nan 0.000 0.459 23 K N 5.660 126.069 120.400 0.014 0.000 2.339 23 K HA 0.415 4.735 4.320 -0.000 0.000 0.286 23 K C -0.984 175.627 176.600 0.017 0.000 1.050 23 K CA 0.237 56.533 56.287 0.015 0.000 0.956 23 K CB 0.313 32.823 32.500 0.017 0.000 0.990 23 K HN 0.623 nan 8.250 nan 0.000 0.475 24 L N 6.062 127.294 121.223 0.016 0.000 2.298 24 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 24 L C -0.613 176.268 176.870 0.018 0.000 1.013 24 L CA -0.695 54.156 54.840 0.018 0.000 0.824 24 L CB 0.964 43.032 42.059 0.016 0.000 1.221 24 L HN 0.461 nan 8.230 nan 0.000 0.418 25 L N 4.183 125.421 121.223 0.025 0.000 2.322 25 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 25 L C -0.478 176.409 176.870 0.029 0.000 1.014 25 L CA -0.904 53.951 54.840 0.024 0.000 0.815 25 L CB 2.265 44.343 42.059 0.032 0.000 1.247 25 L HN 0.423 nan 8.230 nan 0.000 0.421 26 L N 5.804 127.034 121.223 0.011 0.000 2.342 26 L HA 0.276 4.616 4.340 -0.000 0.000 0.285 26 L C -0.215 176.658 176.870 0.005 0.000 1.095 26 L CA -0.090 54.750 54.840 -0.000 0.000 0.843 26 L CB 0.902 42.926 42.059 -0.058 0.000 1.201 26 L HN 0.338 nan 8.230 nan 0.000 0.445 27 V N 3.062 122.997 119.914 0.035 0.000 2.350 27 V HA 0.513 4.633 4.120 -0.000 0.000 0.285 27 V C -0.272 175.831 176.094 0.016 0.000 1.014 27 V CA -0.782 61.541 62.300 0.038 0.000 0.831 27 V CB 1.119 32.994 31.823 0.087 0.000 1.000 27 V HN 0.856 nan 8.190 nan 0.000 0.433 28 Q N 4.743 124.538 119.800 -0.008 0.000 2.286 28 Q HA 0.469 4.809 4.340 -0.000 0.000 0.257 28 Q C -0.857 175.172 176.000 0.047 0.000 0.941 28 Q CA -0.508 55.277 55.803 -0.030 0.000 0.912 28 Q CB 0.891 29.602 28.738 -0.046 0.000 1.192 28 Q HN 0.779 nan 8.270 nan 0.000 0.410 29 F N 2.975 122.895 119.950 -0.050 0.000 2.450 29 F HA 0.155 4.682 4.527 -0.000 0.000 0.339 29 F C -0.002 175.701 175.800 -0.162 0.000 1.146 29 F CA -0.944 56.989 58.000 -0.111 0.000 1.267 29 F CB 0.562 39.511 39.000 -0.085 0.000 1.178 29 F HN 0.401 nan 8.300 nan 0.000 0.585 30 L N 1.834 123.034 121.223 -0.038 0.000 2.333 30 L HA 0.315 4.655 4.340 -0.000 0.000 0.269 30 L C -0.156 176.635 176.870 -0.132 0.000 1.010 30 L CA -0.746 53.981 54.840 -0.187 0.000 0.818 30 L CB 1.432 43.198 42.059 -0.488 0.000 1.306 30 L HN 0.549 nan 8.230 nan 0.000 0.430 31 D N -1.346 118.996 120.400 -0.097 0.000 2.511 31 D HA 0.153 4.793 4.640 -0.000 0.000 0.276 31 D C 1.001 177.272 176.300 -0.049 0.000 1.220 31 D CA 0.235 54.201 54.000 -0.057 0.000 1.077 31 D CB 0.093 40.881 40.800 -0.021 0.000 1.126 31 D HN 0.598 nan 8.370 nan 0.000 0.583 32 T N -3.228 111.316 114.554 -0.016 0.000 3.051 32 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 32 T C 0.928 175.657 174.700 0.048 0.000 1.127 32 T CA 0.554 62.661 62.100 0.011 0.000 1.107 32 T CB -0.255 68.620 68.868 0.012 0.000 0.898 32 T HN 0.321 nan 8.240 nan 0.000 0.517 33 K N 0.823 121.251 120.400 0.048 0.000 2.440 33 K HA 0.342 4.662 4.320 -0.000 0.000 0.206 33 K C 1.369 178.045 176.600 0.127 0.000 1.025 33 K CA 0.303 56.639 56.287 0.082 0.000 1.135 33 K CB 0.377 32.913 32.500 0.059 0.000 0.856 33 K HN 0.488 nan 8.250 nan 0.000 0.502 34 G N 1.878 110.751 108.800 0.121 0.000 2.168 34 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 34 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 34 G C 0.018 174.926 174.900 0.014 0.000 0.997 34 G CA 0.394 45.577 45.100 0.139 0.000 0.708 34 G HN 0.345 nan 8.290 nan 0.000 0.520 35 Q N 0.533 120.327 119.800 -0.010 0.000 2.241 35 Q HA 0.535 4.875 4.340 -0.000 0.000 0.254 35 Q C -2.130 173.839 176.000 -0.051 0.000 0.917 35 Q CA -2.129 53.671 55.803 -0.006 0.000 0.919 35 Q CB 1.660 30.408 28.738 0.018 0.000 1.237 35 Q HN 0.204 nan 8.270 nan 0.000 0.434 36 P HA -0.004 nan 4.420 nan 0.000 0.267 36 P C -0.822 176.469 177.300 -0.015 0.000 1.209 36 P CA 0.411 63.483 63.100 -0.045 0.000 0.763 36 P CB 0.453 32.134 31.700 -0.031 0.000 0.816 37 L N 2.305 123.529 121.223 0.002 0.000 2.400 37 L HA 0.285 4.625 4.340 -0.000 0.000 0.264 37 L C 2.170 179.053 176.870 0.021 0.000 1.061 37 L CA -0.509 54.347 54.840 0.026 0.000 0.799 37 L CB 0.731 42.831 42.059 0.068 0.000 1.240 37 L HN 0.361 nan 8.230 nan 0.000 0.461 38 E N 0.494 120.709 120.200 0.024 0.000 2.107 38 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 38 E C 0.414 177.038 176.600 0.039 0.000 0.982 38 E CA 0.276 56.693 56.400 0.028 0.000 0.809 38 E CB 0.368 30.083 29.700 0.025 0.000 0.756 38 E HN 0.349 nan 8.360 nan 0.000 0.459 39 R N 0.255 120.750 120.500 -0.010 0.000 2.697 39 R HA 0.037 4.377 4.340 -0.000 0.000 0.265 39 R C -0.589 175.482 176.300 -0.382 0.000 1.009 39 R CA 0.800 56.800 56.100 -0.166 0.000 1.099 39 R CB 0.050 30.339 30.300 -0.018 0.000 0.965 39 R HN 0.266 nan 8.270 nan 0.000 0.428 40 Y N -2.357 117.515 120.300 -0.713 0.000 2.764 40 Y HA 0.707 5.257 4.550 -0.000 0.000 0.331 40 Y C -1.199 174.240 175.900 -0.769 0.000 1.280 40 Y CA -1.194 56.417 58.100 -0.814 0.000 1.065 40 Y CB 1.511 39.748 38.460 -0.372 0.000 1.319 40 Y HN 0.330 nan 8.280 nan 0.000 0.453 41 E N 0.397 120.379 120.200 -0.364 0.000 2.366 41 E HA 0.462 4.812 4.350 -0.000 0.000 0.278 41 E C -1.735 174.939 176.600 0.123 0.000 0.923 41 E CA -0.904 55.385 56.400 -0.185 0.000 0.761 41 E CB 3.027 32.672 29.700 -0.092 0.000 1.231 41 E HN 0.571 nan 8.360 nan 0.000 0.443 42 V N 1.458 121.443 119.914 0.119 0.000 2.348 42 V HA 0.589 4.709 4.120 -0.000 0.000 0.270 42 V C 0.062 176.190 176.094 0.056 0.000 1.037 42 V CA -0.406 61.954 62.300 0.099 0.000 0.872 42 V CB 0.749 32.630 31.823 0.097 0.000 1.002 42 V HN 0.691 nan 8.190 nan 0.000 0.464 43 A N 4.069 126.922 122.820 0.054 0.000 2.355 43 A HA 0.886 5.206 4.320 -0.000 0.000 0.324 43 A C 0.439 178.046 177.584 0.039 0.000 1.117 43 A CA -0.210 51.856 52.037 0.049 0.000 0.785 43 A CB 1.390 20.430 19.000 0.067 0.000 1.254 43 A HN 0.915 nan 8.150 nan 0.000 0.453 44 G N 0.026 108.845 108.800 0.032 0.000 2.503 44 G HA2 0.454 4.414 3.960 -0.000 0.000 0.257 44 G HA3 0.454 4.414 3.960 -0.000 0.000 0.257 44 G C -0.857 174.061 174.900 0.029 0.000 1.214 44 G CA -0.020 45.096 45.100 0.027 0.000 0.839 44 G HN 0.757 nan 8.290 nan 0.000 0.559 45 D N 0.028 120.444 120.400 0.026 0.000 2.408 45 D HA 0.335 4.975 4.640 -0.000 0.000 0.243 45 D C 0.026 176.340 176.300 0.024 0.000 1.075 45 D CA -0.589 53.428 54.000 0.028 0.000 0.832 45 D CB 1.992 42.809 40.800 0.029 0.000 1.162 45 D HN 0.069 nan 8.370 nan 0.000 0.515 46 V N 3.751 123.679 119.914 0.024 0.000 3.477 46 V HA 0.162 4.282 4.120 -0.000 0.000 0.297 46 V C 0.671 176.778 176.094 0.022 0.000 1.433 46 V CA 0.245 62.557 62.300 0.021 0.000 1.052 46 V CB 0.765 32.599 31.823 0.018 0.000 0.895 46 V HN 0.578 nan 8.190 nan 0.000 0.438 47 V N -0.085 119.844 119.914 0.026 0.000 3.572 47 V HA 0.490 4.610 4.120 -0.000 0.000 0.260 47 V C 1.339 177.451 176.094 0.029 0.000 1.324 47 V CA 1.033 63.350 62.300 0.028 0.000 1.068 47 V CB 0.845 32.687 31.823 0.032 0.000 0.837 47 V HN 0.639 nan 8.190 nan 0.000 0.450 48 G N 1.202 110.020 108.800 0.030 0.000 2.356 48 G HA2 0.013 3.973 3.960 -0.000 0.000 0.233 48 G HA3 0.013 3.973 3.960 -0.000 0.000 0.233 48 G C 0.026 174.947 174.900 0.036 0.000 1.105 48 G CA 0.126 45.244 45.100 0.030 0.000 0.861 48 G HN 0.936 nan 8.290 nan 0.000 0.493 49 A N -0.596 122.249 122.820 0.041 0.000 2.286 49 A HA 0.974 5.294 4.320 -0.000 0.000 0.286 49 A C 0.969 178.582 177.584 0.047 0.000 1.097 49 A CA 0.580 52.648 52.037 0.051 0.000 0.821 49 A CB 1.269 20.304 19.000 0.059 0.000 1.076 49 A HN 1.907 nan 8.150 nan 0.000 0.490 50 G N -0.803 108.030 108.800 0.055 0.000 2.714 50 G HA2 0.528 4.488 3.960 -0.000 0.000 0.292 50 G HA3 0.528 4.488 3.960 -0.000 0.000 0.292 50 G C -0.796 174.139 174.900 0.058 0.000 1.308 50 G CA -0.905 44.224 45.100 0.049 0.000 0.964 50 G HN 0.809 nan 8.290 nan 0.000 0.484 51 L N 1.212 122.463 121.223 0.048 0.000 2.653 51 L HA 0.001 4.341 4.340 -0.000 0.000 0.288 51 L C 1.105 178.019 176.870 0.074 0.000 1.243 51 L CA 1.031 55.901 54.840 0.050 0.000 0.906 51 L CB -0.324 41.758 42.059 0.039 0.000 1.154 51 L HN 0.752 nan 8.230 nan 0.000 0.498 52 N N 1.046 119.796 118.700 0.085 0.000 2.936 52 N HA -0.214 4.526 4.740 -0.000 0.000 0.236 52 N C -0.107 175.530 175.510 0.212 0.000 0.930 52 N CA 1.370 54.499 53.050 0.132 0.000 0.966 52 N CB -0.840 37.720 38.487 0.122 0.000 1.090 52 N HN 0.768 nan 8.380 nan 0.000 0.592 53 E N -0.357 119.951 120.200 0.180 0.000 2.383 53 E HA 0.044 4.394 4.350 -0.000 0.000 0.264 53 E C -0.130 176.644 176.600 0.290 0.000 1.050 53 E CA -0.224 56.313 56.400 0.227 0.000 0.896 53 E CB 0.375 30.167 29.700 0.154 0.000 0.982 53 E HN 0.077 nan 8.360 nan 0.000 0.424 54 W N 2.703 123.977 121.300 -0.043 0.000 2.316 54 W HA 0.283 4.943 4.660 -0.000 0.000 0.311 54 W C -0.164 176.319 176.519 -0.060 0.000 1.217 54 W CA -0.421 56.829 57.345 -0.159 0.000 1.199 54 W CB 0.514 29.667 29.460 -0.512 0.000 1.202 54 W HN 0.179 nan 8.180 nan 0.000 0.528 55 V N 1.437 121.414 119.914 0.104 0.000 3.130 55 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 55 V C -0.952 175.159 176.094 0.028 0.000 1.158 55 V CA -1.686 60.659 62.300 0.075 0.000 1.029 55 V CB 1.821 33.681 31.823 0.061 0.000 1.057 55 V HN 0.307 nan 8.190 nan 0.000 0.436 56 L N 1.868 123.109 121.223 0.030 0.000 2.295 56 L HA 0.686 5.026 4.340 -0.000 0.000 0.285 56 L C -0.763 176.106 176.870 -0.002 0.000 1.035 56 L CA -0.741 54.097 54.840 -0.004 0.000 0.806 56 L CB 1.838 43.900 42.059 0.004 0.000 1.214 56 L HN 0.550 nan 8.230 nan 0.000 0.426 57 V N 3.108 123.001 119.914 -0.034 0.000 2.378 57 V HA 0.507 4.627 4.120 -0.000 0.000 0.288 57 V C 0.361 176.433 176.094 -0.037 0.000 1.016 57 V CA -0.631 61.668 62.300 -0.001 0.000 0.840 57 V CB 1.487 33.357 31.823 0.078 0.000 0.994 57 V HN 0.845 nan 8.190 nan 0.000 0.431 58 A N 6.349 129.166 122.820 -0.006 0.000 2.363 58 A HA 0.767 5.087 4.320 -0.000 0.000 0.270 58 A C 0.197 177.783 177.584 0.005 0.000 1.121 58 A CA -0.378 51.651 52.037 -0.013 0.000 0.800 58 A CB 0.477 19.476 19.000 -0.003 0.000 1.052 58 A HN 0.851 nan 8.150 nan 0.000 0.493 59 R N 0.978 121.474 120.500 -0.006 0.000 2.832 59 R HA 0.701 5.041 4.340 -0.000 0.000 0.271 59 R C 0.702 177.005 176.300 0.004 0.000 0.996 59 R CA 0.162 56.270 56.100 0.013 0.000 0.977 59 R CB 1.653 31.967 30.300 0.023 0.000 1.168 59 R HN 1.567 nan 8.270 nan 0.000 0.482 60 G N 0.362 109.167 108.800 0.007 0.000 2.598 60 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.244 60 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.244 60 G C 0.687 175.587 174.900 0.001 0.000 1.302 60 G CA 0.168 45.269 45.100 0.001 0.000 0.903 60 G HN 0.731 nan 8.290 nan 0.000 0.575 61 S N -0.121 115.579 115.700 -0.001 0.000 2.493 61 S HA 0.129 4.599 4.470 -0.000 0.000 0.243 61 S C 2.526 177.126 174.600 0.000 0.000 0.991 61 S CA 1.902 60.102 58.200 -0.000 0.000 0.957 61 S CB -0.451 62.748 63.200 -0.001 0.000 0.756 61 S HN 2.157 nan 8.310 nan 0.000 0.521 62 A N 1.919 124.738 122.820 -0.001 0.000 1.933 62 A HA 0.303 4.623 4.320 -0.000 0.000 0.218 62 A C 2.470 180.055 177.584 0.003 0.000 1.175 62 A CA 1.434 53.470 52.037 -0.001 0.000 0.628 62 A CB -1.351 17.645 19.000 -0.005 0.000 0.814 62 A HN 0.928 nan 8.150 nan 0.000 0.444 63 A N -0.638 122.185 122.820 0.005 0.000 2.172 63 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 63 A C 1.888 179.477 177.584 0.009 0.000 1.154 63 A CA 1.035 53.078 52.037 0.010 0.000 0.701 63 A CB -0.298 18.710 19.000 0.013 0.000 0.789 63 A HN 0.527 nan 8.150 nan 0.000 0.465 64 R N -0.942 119.561 120.500 0.006 0.000 2.546 64 R HA 0.161 4.501 4.340 -0.000 0.000 0.320 64 R C 0.208 176.511 176.300 0.005 0.000 1.021 64 R CA -0.200 55.904 56.100 0.006 0.000 1.088 64 R CB 0.331 30.633 30.300 0.005 0.000 1.278 64 R HN 0.099 nan 8.270 nan 0.000 0.557 65 K N 0.878 121.281 120.400 0.005 0.000 2.446 65 K HA 0.142 4.462 4.320 -0.000 0.000 0.203 65 K C 0.195 176.799 176.600 0.005 0.000 1.027 65 K CA 0.226 56.516 56.287 0.004 0.000 1.166 65 K CB 0.459 32.961 32.500 0.003 0.000 0.869 65 K HN 0.122 nan 8.250 nan 0.000 0.504 66 E N 1.038 121.242 120.200 0.007 0.000 2.227 66 E HA 0.136 4.486 4.350 -0.000 0.000 0.268 66 E C 1.066 177.670 176.600 0.007 0.000 0.990 66 E CA -0.405 55.999 56.400 0.008 0.000 0.856 66 E CB 1.359 31.065 29.700 0.010 0.000 1.159 66 E HN -0.158 nan 8.360 nan 0.000 0.401 67 R N 1.860 122.364 120.500 0.007 0.000 2.271 67 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 67 R C 1.168 177.471 176.300 0.006 0.000 1.112 67 R CA 2.419 58.522 56.100 0.006 0.000 0.886 67 R CB -1.080 29.224 30.300 0.007 0.000 0.934 67 R HN 0.592 nan 8.270 nan 0.000 0.420 68 G N -0.598 108.206 108.800 0.006 0.000 3.707 68 G HA2 0.033 3.993 3.960 -0.000 0.000 0.286 68 G HA3 0.033 3.993 3.960 -0.000 0.000 0.286 68 G C 0.118 175.022 174.900 0.006 0.000 1.112 68 G CA -0.319 44.785 45.100 0.006 0.000 0.861 68 G HN 0.330 nan 8.290 nan 0.000 0.534 69 N N 0.185 118.889 118.700 0.007 0.000 2.203 69 N HA 0.087 4.827 4.740 -0.000 0.000 0.207 69 N C 2.092 177.605 175.510 0.006 0.000 1.130 69 N CA 0.410 53.464 53.050 0.007 0.000 0.861 69 N CB 0.793 39.285 38.487 0.008 0.000 1.005 69 N HN 0.228 nan 8.380 nan 0.000 0.507 70 G N 0.017 108.820 108.800 0.005 0.000 2.443 70 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 70 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 70 G C 0.909 175.811 174.900 0.003 0.000 1.131 70 G CA 0.611 45.713 45.100 0.004 0.000 0.775 70 G HN 0.175 nan 8.290 nan 0.000 0.547 71 D N -0.297 120.106 120.400 0.004 0.000 2.402 71 D HA 0.151 4.791 4.640 -0.000 0.000 0.216 71 D C 0.711 177.013 176.300 0.004 0.000 1.128 71 D CA -0.112 53.890 54.000 0.003 0.000 0.833 71 D CB 0.500 41.301 40.800 0.003 0.000 0.971 71 D HN 0.250 nan 8.370 nan 0.000 0.503 72 R N 1.290 121.793 120.500 0.005 0.000 2.486 72 R HA 0.295 4.635 4.340 -0.000 0.000 0.286 72 R C -2.160 174.143 176.300 0.005 0.000 0.999 72 R CA -1.573 54.530 56.100 0.005 0.000 0.993 72 R CB 1.045 31.349 30.300 0.007 0.000 1.084 72 R HN -0.142 nan 8.270 nan 0.000 0.487 73 P HA 0.063 nan 4.420 nan 0.000 0.225 73 P C -0.709 176.594 177.300 0.006 0.000 1.768 73 P CA 0.260 63.363 63.100 0.004 0.000 0.943 73 P CB -0.073 31.629 31.700 0.004 0.000 1.936 74 L N 0.821 122.048 121.223 0.007 0.000 2.257 74 L HA 0.275 4.615 4.340 -0.000 0.000 0.290 74 L C 1.121 177.996 176.870 0.008 0.000 1.044 74 L CA -0.332 54.513 54.840 0.009 0.000 0.810 74 L CB 0.819 42.885 42.059 0.012 0.000 1.193 74 L HN -0.135 nan 8.230 nan 0.000 0.425 75 D N 2.030 122.435 120.400 0.008 0.000 2.271 75 D HA 0.180 4.820 4.640 -0.000 0.000 0.206 75 D C 0.432 176.742 176.300 0.017 0.000 0.967 75 D CA 0.593 54.598 54.000 0.007 0.000 0.867 75 D CB 0.643 41.443 40.800 0.000 0.000 0.960 75 D HN 0.581 nan 8.370 nan 0.000 0.509 76 A N 0.083 122.918 122.820 0.024 0.000 2.488 76 A HA 0.709 5.029 4.320 -0.000 0.000 0.298 76 A C -1.335 176.272 177.584 0.038 0.000 1.044 76 A CA -0.552 51.510 52.037 0.042 0.000 0.693 76 A CB 1.618 20.652 19.000 0.058 0.000 1.272 76 A HN 0.019 nan 8.150 nan 0.000 0.402 77 M N 2.393 122.015 119.600 0.038 0.000 2.386 77 M HA 0.510 4.990 4.480 -0.000 0.000 0.293 77 M C -1.455 174.867 176.300 0.037 0.000 1.120 77 M CA -0.457 54.862 55.300 0.033 0.000 0.909 77 M CB 2.173 34.787 32.600 0.022 0.000 1.661 77 M HN 0.406 nan 8.290 nan 0.000 0.452 78 V N 5.801 125.739 119.914 0.039 0.000 2.405 78 V HA 0.177 4.297 4.120 -0.000 0.000 0.264 78 V C 0.779 176.891 176.094 0.031 0.000 1.048 78 V CA 0.105 62.429 62.300 0.040 0.000 0.966 78 V CB 0.442 32.291 31.823 0.044 0.000 1.015 78 V HN 0.825 nan 8.190 nan 0.000 0.477 79 V N 2.225 122.154 119.914 0.026 0.000 3.660 79 V HA 0.688 4.808 4.120 -0.000 0.000 0.276 79 V C 0.722 176.832 176.094 0.026 0.000 1.317 79 V CA 0.687 63.001 62.300 0.022 0.000 1.097 79 V CB 0.065 31.897 31.823 0.015 0.000 0.863 79 V HN 0.815 nan 8.190 nan 0.000 0.438 80 G N -0.024 108.797 108.800 0.034 0.000 2.667 80 G HA2 0.643 4.603 3.960 -0.000 0.000 0.294 80 G HA3 0.643 4.603 3.960 -0.000 0.000 0.294 80 G C -1.532 173.404 174.900 0.060 0.000 1.467 80 G CA -0.831 44.295 45.100 0.043 0.000 0.852 80 G HN 0.172 nan 8.290 nan 0.000 0.521 81 I N 1.110 121.722 120.570 0.070 0.000 2.359 81 I HA 0.382 4.552 4.170 -0.000 0.000 0.294 81 I C -0.168 176.020 176.117 0.118 0.000 0.987 81 I CA -0.689 60.669 61.300 0.098 0.000 1.225 81 I CB 1.730 39.783 38.000 0.089 0.000 1.366 81 I HN 0.217 nan 8.210 nan 0.000 0.466 82 I N 5.575 126.248 120.570 0.171 0.000 2.342 82 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 82 I C 0.606 176.874 176.117 0.252 0.000 1.010 82 I CA -0.127 61.295 61.300 0.203 0.000 1.308 82 I CB 0.928 39.073 38.000 0.241 0.000 1.400 82 I HN 0.563 nan 8.210 nan 0.000 0.488 83 D N 2.593 123.088 120.400 0.159 0.000 2.146 83 D HA 0.003 4.643 4.640 -0.000 0.000 0.209 83 D C 0.686 177.011 176.300 0.040 0.000 0.973 83 D CA 1.378 55.426 54.000 0.080 0.000 0.860 83 D CB 0.355 41.172 40.800 0.028 0.000 1.015 83 D HN 0.479 nan 8.370 nan 0.000 0.465 84 T N -0.234 114.373 114.554 0.087 0.000 2.933 84 T HA 0.481 4.831 4.350 -0.000 0.000 0.305 84 T C -1.583 173.201 174.700 0.140 0.000 1.092 84 T CA -0.636 61.498 62.100 0.057 0.000 1.008 84 T CB 1.556 70.412 68.868 -0.020 0.000 1.102 84 T HN -0.298 nan 8.240 nan 0.000 0.469 85 V N 5.789 125.805 119.914 0.171 0.000 2.350 85 V HA 0.546 4.666 4.120 -0.000 0.000 0.285 85 V C -0.184 175.972 176.094 0.102 0.000 1.014 85 V CA -1.030 61.370 62.300 0.166 0.000 0.831 85 V CB 1.426 33.406 31.823 0.262 0.000 1.000 85 V HN 0.775 nan 8.190 nan 0.000 0.433 86 N N 3.283 122.024 118.700 0.068 0.000 2.392 86 N HA 0.619 5.359 4.740 -0.000 0.000 0.283 86 N C -0.263 175.272 175.510 0.043 0.000 1.003 86 N CA -0.154 52.922 53.050 0.043 0.000 0.892 86 N CB 2.882 41.383 38.487 0.024 0.000 1.193 86 N HN 0.606 nan 8.380 nan 0.000 0.487 87 V N -0.498 119.440 119.914 0.041 0.000 3.302 87 V HA 0.668 4.788 4.120 -0.000 0.000 0.304 87 V C 1.321 177.430 176.094 0.024 0.000 1.209 87 V CA -0.492 61.830 62.300 0.036 0.000 1.032 87 V CB 0.547 32.396 31.823 0.044 0.000 1.219 87 V HN 0.539 nan 8.190 nan 0.000 0.469 88 A N -0.155 122.677 122.820 0.021 0.000 1.969 88 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 88 A C 2.106 179.698 177.584 0.014 0.000 1.169 88 A CA 2.057 54.103 52.037 0.015 0.000 0.635 88 A CB -1.169 17.839 19.000 0.014 0.000 0.810 88 A HN 1.080 nan 8.150 nan 0.000 0.445 89 S N -1.099 114.611 115.700 0.017 0.000 2.423 89 S HA 0.377 4.847 4.470 -0.000 0.000 0.231 89 S C 1.189 175.796 174.600 0.012 0.000 1.014 89 S CA 0.816 59.025 58.200 0.016 0.000 0.965 89 S CB -0.284 62.928 63.200 0.021 0.000 0.785 89 S HN 1.532 nan 8.310 nan 0.000 0.495 90 G N 0.710 109.518 108.800 0.013 0.000 2.247 90 G HA2 0.119 4.079 3.960 -0.000 0.000 0.229 90 G HA3 0.119 4.079 3.960 -0.000 0.000 0.229 90 G C -0.855 174.051 174.900 0.010 0.000 1.345 90 G CA -0.338 44.766 45.100 0.007 0.000 1.100 90 G HN 0.241 nan 8.290 nan 0.000 0.473 91 S N 0.575 116.273 115.700 -0.003 0.000 2.488 91 S HA 0.373 4.843 4.470 -0.000 0.000 0.278 91 S C 1.372 175.977 174.600 0.008 0.000 1.259 91 S CA -0.003 58.191 58.200 -0.010 0.000 1.061 91 S CB 0.551 63.721 63.200 -0.051 0.000 0.910 91 S HN 0.981 nan 8.310 nan 0.000 0.491 92 L N 5.808 127.060 121.223 0.049 0.000 2.249 92 L HA 0.349 4.689 4.340 -0.000 0.000 0.207 92 L C -0.380 176.550 176.870 0.099 0.000 1.090 92 L CA 1.180 56.080 54.840 0.099 0.000 0.802 92 L CB -0.169 41.986 42.059 0.159 0.000 0.947 92 L HN 0.845 nan 8.230 nan 0.000 0.453 93 Y N 0.643 120.854 120.300 -0.150 0.000 2.482 93 Y HA 0.437 4.987 4.550 -0.000 0.000 0.334 93 Y C -1.275 174.459 175.900 -0.278 0.000 1.091 93 Y CA -1.118 56.754 58.100 -0.379 0.000 1.027 93 Y CB 0.995 38.956 38.460 -0.831 0.000 1.306 93 Y HN 0.008 nan 8.280 nan 0.000 0.446 94 N N 5.281 123.307 118.700 -1.123 0.000 2.454 94 N HA 0.189 4.929 4.740 -0.000 0.000 0.291 94 N C -0.009 174.850 175.510 -1.085 0.000 1.079 94 N CA -0.492 52.078 53.050 -0.800 0.000 0.893 94 N CB 2.168 40.415 38.487 -0.400 0.000 1.512 94 N HN 0.951 nan 8.380 nan 0.000 0.497 95 K N 2.328 122.215 120.400 -0.855 0.000 2.032 95 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 95 K C 0.536 176.961 176.600 -0.292 0.000 1.048 95 K CA 1.034 57.017 56.287 -0.507 0.000 0.927 95 K CB 0.095 32.502 32.500 -0.154 0.000 0.712 95 K HN 0.529 nan 8.250 nan 0.000 0.441 96 R N 1.913 122.280 120.500 -0.222 0.000 2.893 96 R HA -0.052 4.288 4.340 -0.000 0.000 0.279 96 R C -0.248 175.942 176.300 -0.183 0.000 1.076 96 R CA 0.655 56.665 56.100 -0.150 0.000 1.203 96 R CB -0.751 29.483 30.300 -0.110 0.000 1.137 96 R HN 0.527 nan 8.270 nan 0.000 0.541 97 D N -0.732 119.592 120.400 -0.127 0.000 2.803 97 D HA -0.203 4.436 4.640 -0.000 0.000 0.233 97 D C -0.626 175.591 176.300 -0.138 0.000 1.182 97 D CA 1.498 55.425 54.000 -0.120 0.000 0.726 97 D CB -1.538 39.190 40.800 -0.120 0.000 0.987 97 D HN 0.783 nan 8.370 nan 0.000 0.412 98 D N 0.000 120.342 120.400 -0.097 0.000 6.856 98 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 98 D CA 0.000 53.964 54.000 -0.059 0.000 0.868 98 D CB 0.000 40.758 40.800 -0.069 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683