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 1mj2_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 E N -0.368 119.849 120.200 0.027 0.000 2.413 2 E HA 0.608 4.958 4.350 -0.000 0.000 0.277 2 E C -1.099 175.572 176.600 0.119 0.000 0.958 2 E CA -0.470 55.968 56.400 0.064 0.000 0.779 2 E CB 1.317 31.031 29.700 0.024 0.000 1.278 2 E HN 0.958 nan 8.360 nan 0.000 0.456 3 W N 1.381 122.649 121.300 -0.054 0.000 2.576 3 W HA 0.510 5.170 4.660 0.000 0.000 0.360 3 W C 1.048 177.535 176.519 -0.053 0.000 1.109 3 W CA -0.573 56.737 57.345 -0.058 0.000 1.237 3 W CB 1.739 31.174 29.460 -0.041 0.000 1.369 3 W HN 0.605 nan 8.180 nan 0.000 0.609 4 S N 1.612 116.950 115.700 -0.604 0.000 2.528 4 S HA 0.197 4.667 4.470 -0.000 0.000 0.219 4 S C 1.506 175.505 174.600 -1.002 0.000 0.985 4 S CA 0.878 58.705 58.200 -0.621 0.000 0.914 4 S CB -0.455 62.542 63.200 -0.338 0.000 0.776 4 S HN 1.828 nan 8.310 nan 0.000 0.526 5 G N 0.766 108.278 108.800 -2.146 0.000 2.184 5 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 5 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 5 G C 0.018 174.191 174.900 -1.212 0.000 0.975 5 G CA 0.379 44.319 45.100 -1.933 0.000 0.642 5 G HN 0.601 nan 8.290 nan 0.000 0.536 6 E N 0.238 119.962 120.200 -0.793 0.000 2.261 6 E HA 0.380 4.730 4.350 -0.000 0.000 0.308 6 E C 0.308 177.102 176.600 0.323 0.000 1.400 6 E CA -0.979 55.312 56.400 -0.181 0.000 1.542 6 E CB -0.246 29.494 29.700 0.067 0.000 1.369 6 E HN 0.465 nan 8.360 nan 0.000 0.493 7 Y N 1.341 121.792 120.300 0.252 0.000 2.969 7 Y HA -0.142 4.408 4.550 -0.000 0.000 0.339 7 Y C -0.268 175.958 175.900 0.544 0.000 1.272 7 Y CA 0.826 59.243 58.100 0.528 0.000 1.577 7 Y CB 0.270 38.940 38.460 0.349 0.000 1.234 7 Y HN 0.261 nan 8.280 nan 0.000 0.590 8 I N 6.537 126.951 120.570 -0.259 0.000 2.411 8 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 8 I C -0.314 175.393 176.117 -0.683 0.000 1.012 8 I CA -0.645 60.537 61.300 -0.197 0.000 1.119 8 I CB 1.375 39.356 38.000 -0.032 0.000 1.261 8 I HN 0.626 nan 8.210 nan 0.000 0.448 9 S N 7.806 123.237 115.700 -0.448 0.000 2.537 9 S HA 0.209 4.679 4.470 -0.000 0.000 0.286 9 S C -1.569 172.804 174.600 -0.378 0.000 1.299 9 S CA -0.781 57.179 58.200 -0.401 0.000 1.067 9 S CB 0.737 64.025 63.200 0.146 0.000 0.864 9 S HN 0.404 nan 8.310 nan 0.000 0.494 10 P HA 0.148 nan 4.420 nan 0.000 0.241 10 P C -0.876 176.127 177.300 -0.496 0.000 1.191 10 P CA 0.613 63.354 63.100 -0.598 0.000 0.771 10 P CB -0.065 31.190 31.700 -0.743 0.000 0.929 11 Y N -0.270 120.033 120.300 0.004 0.000 2.631 11 Y HA 0.717 5.267 4.550 -0.000 0.000 0.328 11 Y C 0.520 176.477 175.900 0.095 0.000 1.118 11 Y CA -2.195 55.933 58.100 0.047 0.000 1.206 11 Y CB 0.406 38.899 38.460 0.055 0.000 1.337 11 Y HN -0.272 nan 8.280 nan 0.000 0.515 12 A N -0.160 122.828 122.820 0.279 0.000 2.350 12 A HA 0.581 4.901 4.320 -0.000 0.000 0.324 12 A C -0.999 176.707 177.584 0.203 0.000 1.118 12 A CA -1.061 51.086 52.037 0.184 0.000 0.783 12 A CB 0.278 19.340 19.000 0.104 0.000 1.236 12 A HN 0.790 nan 8.150 nan 0.000 0.457 13 E N 2.021 122.323 120.200 0.169 0.000 2.168 13 E HA 0.105 4.455 4.350 -0.000 0.000 0.254 13 E C -0.144 176.546 176.600 0.149 0.000 1.228 13 E CA 0.210 56.708 56.400 0.165 0.000 0.956 13 E CB -0.402 29.365 29.700 0.111 0.000 1.031 13 E HN 0.711 nan 8.360 nan 0.000 0.441 14 H N 1.990 121.110 119.070 0.085 0.000 3.183 14 H HA -0.131 4.425 4.556 -0.000 0.000 0.326 14 H C 1.694 177.047 175.328 0.041 0.000 1.045 14 H CA 2.304 58.388 56.048 0.059 0.000 1.306 14 H CB 0.356 30.148 29.762 0.049 0.000 1.196 14 H HN 0.703 nan 8.280 nan 0.000 0.601 15 G N 2.474 111.214 108.800 -0.100 0.000 2.498 15 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.229 15 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.229 15 G C 1.178 176.052 174.900 -0.043 0.000 1.156 15 G CA 0.597 45.696 45.100 -0.001 0.000 0.680 15 G HN 0.615 nan 8.290 nan 0.000 0.512 16 K N 0.839 121.225 120.400 -0.024 0.000 2.444 16 K HA 0.316 4.636 4.320 -0.000 0.000 0.193 16 K C 2.128 178.705 176.600 -0.037 0.000 1.024 16 K CA 0.420 56.697 56.287 -0.016 0.000 1.077 16 K CB 0.135 32.642 32.500 0.012 0.000 0.833 16 K HN 0.410 nan 8.250 nan 0.000 0.517 17 K N 0.487 120.831 120.400 -0.094 0.000 2.009 17 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 17 K C 2.156 178.719 176.600 -0.063 0.000 1.049 17 K CA 1.841 58.072 56.287 -0.092 0.000 0.929 17 K CB -0.194 32.191 32.500 -0.192 0.000 0.714 17 K HN 0.071 nan 8.250 nan 0.000 0.440 18 S N 0.691 116.348 115.700 -0.072 0.000 2.465 18 S HA -0.164 4.305 4.470 -0.000 0.000 0.241 18 S C 1.586 176.169 174.600 -0.030 0.000 1.000 18 S CA 1.191 59.364 58.200 -0.044 0.000 0.964 18 S CB -0.139 63.037 63.200 -0.040 0.000 0.763 18 S HN 0.226 nan 8.310 nan 0.000 0.512 19 E N 0.825 121.008 120.200 -0.028 0.000 2.045 19 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 19 E C 1.986 178.579 176.600 -0.013 0.000 0.968 19 E CA 0.959 57.349 56.400 -0.017 0.000 0.813 19 E CB -0.241 29.451 29.700 -0.012 0.000 0.780 19 E HN 0.808 nan 8.360 nan 0.000 0.455 20 Q N 0.323 120.118 119.800 -0.008 0.000 2.282 20 Q HA 0.215 4.555 4.340 -0.000 0.000 0.206 20 Q C 0.219 176.218 176.000 -0.002 0.000 0.878 20 Q CA -0.029 55.773 55.803 -0.001 0.000 0.944 20 Q CB 1.355 30.100 28.738 0.012 0.000 1.100 20 Q HN -0.088 nan 8.270 nan 0.000 0.509 21 V N 1.297 121.206 119.914 -0.008 0.000 2.581 21 V HA 0.406 4.526 4.120 -0.000 0.000 0.303 21 V C -0.638 175.447 176.094 -0.015 0.000 1.041 21 V CA -0.709 61.587 62.300 -0.007 0.000 0.907 21 V CB 2.077 33.898 31.823 -0.002 0.000 0.994 21 V HN 0.083 nan 8.190 nan 0.000 0.442 22 K N 3.731 124.120 120.400 -0.017 0.000 2.385 22 K HA 0.619 4.939 4.320 -0.000 0.000 0.248 22 K C -1.060 175.528 176.600 -0.021 0.000 0.955 22 K CA -0.752 55.522 56.287 -0.022 0.000 0.816 22 K CB 1.868 34.351 32.500 -0.029 0.000 1.250 22 K HN 0.548 nan 8.250 nan 0.000 0.434 23 K N 4.087 124.476 120.400 -0.019 0.000 2.235 23 K HA 0.427 4.747 4.320 -0.000 0.000 0.266 23 K C -0.423 176.163 176.600 -0.023 0.000 0.980 23 K CA -0.722 55.555 56.287 -0.017 0.000 0.849 23 K CB 0.949 33.442 32.500 -0.011 0.000 1.098 23 K HN 0.614 nan 8.250 nan 0.000 0.445 24 I N -1.572 118.981 120.570 -0.027 0.000 2.740 24 I HA 0.403 4.573 4.170 -0.000 0.000 0.303 24 I C -0.431 175.670 176.117 -0.027 0.000 1.044 24 I CA -0.858 60.422 61.300 -0.033 0.000 1.064 24 I CB 2.208 40.178 38.000 -0.050 0.000 1.249 24 I HN 0.242 nan 8.210 nan 0.000 0.433 25 T N 4.168 118.707 114.554 -0.025 0.000 2.729 25 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 25 T C -0.092 174.594 174.700 -0.022 0.000 0.928 25 T CA -0.319 61.770 62.100 -0.019 0.000 1.045 25 T CB 0.917 69.775 68.868 -0.016 0.000 0.902 25 T HN 0.383 nan 8.240 nan 0.000 0.500 26 V N 3.703 123.606 119.914 -0.018 0.000 2.417 26 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 26 V C 0.291 176.379 176.094 -0.010 0.000 1.024 26 V CA -0.762 61.527 62.300 -0.019 0.000 0.861 26 V CB 1.915 33.727 31.823 -0.019 0.000 0.985 26 V HN 0.913 nan 8.190 nan 0.000 0.436 27 S N 5.888 121.582 115.700 -0.009 0.000 2.489 27 S HA 0.637 5.107 4.470 -0.000 0.000 0.277 27 S C -0.364 174.236 174.600 0.000 0.000 1.230 27 S CA -0.215 57.983 58.200 -0.004 0.000 1.053 27 S CB 0.564 63.762 63.200 -0.004 0.000 0.955 27 S HN 0.636 nan 8.310 nan 0.000 0.488 28 I N 4.298 124.870 120.570 0.003 0.000 2.569 28 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 28 I C -2.581 173.541 176.117 0.008 0.000 1.088 28 I CA -2.650 58.654 61.300 0.007 0.000 1.047 28 I CB 2.159 40.164 38.000 0.009 0.000 1.237 28 I HN 0.400 nan 8.210 nan 0.000 0.421 29 P HA 0.181 nan 4.420 nan 0.000 0.268 29 P C 0.683 177.989 177.300 0.009 0.000 1.205 29 P CA -0.219 62.887 63.100 0.009 0.000 0.771 29 P CB 0.812 32.518 31.700 0.011 0.000 0.858 30 L N 1.454 122.682 121.223 0.008 0.000 2.043 30 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 30 L C 2.261 179.136 176.870 0.009 0.000 1.075 30 L CA 1.629 56.474 54.840 0.008 0.000 0.752 30 L CB -0.500 41.563 42.059 0.007 0.000 0.891 30 L HN 0.363 nan 8.230 nan 0.000 0.432 31 K N -0.136 120.269 120.400 0.009 0.000 2.015 31 K HA -0.182 4.138 4.320 -0.000 0.000 0.216 31 K C 2.054 178.661 176.600 0.012 0.000 1.052 31 K CA 1.610 57.903 56.287 0.010 0.000 0.937 31 K CB -0.976 31.530 32.500 0.010 0.000 0.719 31 K HN 0.167 nan 8.250 nan 0.000 0.446 32 V N 1.503 121.425 119.914 0.013 0.000 2.295 32 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 32 V C 2.446 178.550 176.094 0.016 0.000 1.049 32 V CA 1.548 63.858 62.300 0.016 0.000 1.024 32 V CB -0.566 31.268 31.823 0.019 0.000 0.648 32 V HN 0.167 nan 8.190 nan 0.000 0.447 33 L N 0.671 121.903 121.223 0.014 0.000 2.043 33 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 33 L C 2.458 179.336 176.870 0.014 0.000 1.075 33 L CA 2.529 57.378 54.840 0.014 0.000 0.752 33 L CB -0.837 41.229 42.059 0.012 0.000 0.891 33 L HN 0.441 nan 8.230 nan 0.000 0.432 34 K N -0.198 120.209 120.400 0.012 0.000 2.001 34 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 34 K C 2.047 178.654 176.600 0.012 0.000 1.048 34 K CA 2.145 58.438 56.287 0.011 0.000 0.932 34 K CB -0.437 32.069 32.500 0.009 0.000 0.715 34 K HN 0.394 nan 8.250 nan 0.000 0.437 35 I N 1.155 121.733 120.570 0.012 0.000 2.248 35 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 35 I C 2.346 178.472 176.117 0.015 0.000 1.107 35 I CA 0.777 62.085 61.300 0.013 0.000 1.373 35 I CB -0.351 37.657 38.000 0.013 0.000 1.055 35 I HN 0.284 nan 8.210 nan 0.000 0.418 36 L N 0.257 121.490 121.223 0.018 0.000 2.023 36 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 36 L C 2.462 179.345 176.870 0.022 0.000 1.073 36 L CA 2.089 56.942 54.840 0.022 0.000 0.745 36 L CB -0.928 41.146 42.059 0.024 0.000 0.900 36 L HN 0.066 nan 8.230 nan 0.000 0.435 37 T N -0.220 114.346 114.554 0.019 0.000 2.803 37 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 37 T C 1.443 176.153 174.700 0.016 0.000 1.052 37 T CA 1.558 63.669 62.100 0.018 0.000 1.136 37 T CB -0.376 68.501 68.868 0.015 0.000 0.864 37 T HN 0.409 nan 8.240 nan 0.000 0.467 38 D N 0.583 120.992 120.400 0.014 0.000 2.123 38 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 38 D C 2.237 178.544 176.300 0.013 0.000 0.976 38 D CA 0.901 54.908 54.000 0.011 0.000 0.831 38 D CB -0.306 40.500 40.800 0.010 0.000 0.974 38 D HN 0.341 nan 8.370 nan 0.000 0.469 39 E N 1.117 121.326 120.200 0.015 0.000 2.110 39 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 39 E C 2.010 178.622 176.600 0.021 0.000 0.988 39 E CA 0.952 57.362 56.400 0.016 0.000 0.804 39 E CB -0.039 29.672 29.700 0.018 0.000 0.745 39 E HN 0.137 nan 8.360 nan 0.000 0.458 40 R N -0.650 119.864 120.500 0.024 0.000 2.081 40 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 40 R C 2.016 178.328 176.300 0.020 0.000 1.131 40 R CA 1.934 58.051 56.100 0.028 0.000 0.960 40 R CB -0.547 29.770 30.300 0.029 0.000 0.856 40 R HN 0.181 nan 8.270 nan 0.000 0.436 41 T N 0.648 115.211 114.554 0.015 0.000 2.746 41 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 41 T C 1.749 176.454 174.700 0.008 0.000 1.039 41 T CA 1.482 63.587 62.100 0.010 0.000 1.142 41 T CB -0.239 68.634 68.868 0.008 0.000 0.866 41 T HN 0.328 nan 8.240 nan 0.000 0.444 42 R N 0.732 121.237 120.500 0.009 0.000 2.081 42 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 42 R C 2.581 178.885 176.300 0.006 0.000 1.131 42 R CA 1.250 57.354 56.100 0.006 0.000 0.960 42 R CB -0.061 30.243 30.300 0.006 0.000 0.856 42 R HN 0.311 nan 8.270 nan 0.000 0.436 43 R N 0.257 120.763 120.500 0.011 0.000 2.073 43 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 43 R C 2.393 178.693 176.300 0.000 0.000 1.134 43 R CA 1.598 57.703 56.100 0.010 0.000 0.952 43 R CB -0.156 30.158 30.300 0.023 0.000 0.850 43 R HN 0.183 nan 8.270 nan 0.000 0.433 44 K N 0.205 120.606 120.400 0.002 0.000 2.032 44 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 44 K C 2.082 178.678 176.600 -0.006 0.000 1.048 44 K CA 1.505 57.790 56.287 -0.004 0.000 0.927 44 K CB -0.150 32.350 32.500 0.001 0.000 0.712 44 K HN -0.012 nan 8.250 nan 0.000 0.441 45 V N 2.116 122.028 119.914 -0.003 0.000 2.220 45 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 45 V C 1.094 177.184 176.094 -0.007 0.000 1.049 45 V CA 2.055 64.352 62.300 -0.004 0.000 1.003 45 V CB -0.582 31.240 31.823 -0.002 0.000 0.634 45 V HN 0.398 nan 8.190 nan 0.000 0.444 46 N N 0.835 119.532 118.700 -0.006 0.000 2.551 46 N HA -0.036 4.703 4.740 -0.000 0.000 0.199 46 N C 0.717 176.219 175.510 -0.013 0.000 1.277 46 N CA 0.241 53.286 53.050 -0.008 0.000 0.870 46 N CB -0.992 37.492 38.487 -0.005 0.000 1.028 46 N HN 0.483 nan 8.380 nan 0.000 0.452 47 N N 0.162 118.852 118.700 -0.016 0.000 2.716 47 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 47 N C -0.967 174.522 175.510 -0.035 0.000 1.033 47 N CA 0.416 53.450 53.050 -0.026 0.000 0.727 47 N CB -0.881 37.590 38.487 -0.025 0.000 0.950 47 N HN 0.367 nan 8.380 nan 0.000 0.541 48 L N 0.528 121.733 121.223 -0.030 0.000 2.439 48 L HA 0.366 4.706 4.340 -0.000 0.000 0.259 48 L C 1.386 178.212 176.870 -0.073 0.000 1.129 48 L CA -0.604 54.214 54.840 -0.037 0.000 0.803 48 L CB 0.639 42.693 42.059 -0.010 0.000 1.161 48 L HN 0.034 nan 8.230 nan 0.000 0.462 49 R N -0.306 120.118 120.500 -0.127 0.000 2.583 49 R HA 0.235 4.575 4.340 -0.000 0.000 0.268 49 R C -0.291 175.858 176.300 -0.253 0.000 1.101 49 R CA -0.717 55.203 56.100 -0.301 0.000 1.180 49 R CB 0.131 30.113 30.300 -0.531 0.000 1.128 49 R HN 0.590 nan 8.270 nan 0.000 0.568 50 H N -1.706 117.306 119.070 -0.097 0.000 2.756 50 H HA -0.154 4.402 4.556 -0.000 0.000 0.315 50 H C -0.653 174.673 175.328 -0.003 0.000 1.210 50 H CA 0.522 56.522 56.048 -0.080 0.000 1.150 50 H CB -1.646 28.058 29.762 -0.096 0.000 1.463 50 H HN 0.718 nan 8.280 nan 0.000 0.427 51 A N 1.406 124.250 122.820 0.040 0.000 3.168 51 A HA 0.455 4.775 4.320 -0.000 0.000 0.260 51 A C 0.929 178.542 177.584 0.049 0.000 1.598 51 A CA 0.495 52.555 52.037 0.040 0.000 1.285 51 A CB -0.089 18.914 19.000 0.006 0.000 1.149 51 A HN 0.475 nan 8.150 nan 0.000 0.630 52 T N -3.234 111.366 114.554 0.077 0.000 2.916 52 T HA 0.357 4.707 4.350 -0.000 0.000 0.305 52 T C 0.416 175.160 174.700 0.073 0.000 1.119 52 T CA -0.793 61.350 62.100 0.070 0.000 1.008 52 T CB 1.184 70.101 68.868 0.082 0.000 1.129 52 T HN 0.077 nan 8.240 nan 0.000 0.480 53 N N 1.070 119.803 118.700 0.055 0.000 2.244 53 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 53 N C 1.976 177.520 175.510 0.057 0.000 1.016 53 N CA 1.213 54.292 53.050 0.049 0.000 0.866 53 N CB -0.505 38.003 38.487 0.035 0.000 0.980 53 N HN 0.632 nan 8.380 nan 0.000 0.430 54 S N 0.827 116.563 115.700 0.061 0.000 2.356 54 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 54 S C 1.787 176.441 174.600 0.091 0.000 1.032 54 S CA 1.029 59.267 58.200 0.063 0.000 1.005 54 S CB -0.196 63.041 63.200 0.062 0.000 0.867 54 S HN 0.410 nan 8.310 nan 0.000 0.449 55 E N 0.741 121.022 120.200 0.135 0.000 2.106 55 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 55 E C 2.004 178.697 176.600 0.154 0.000 0.984 55 E CA 0.580 57.103 56.400 0.205 0.000 0.806 55 E CB -0.164 29.713 29.700 0.294 0.000 0.750 55 E HN 0.363 nan 8.360 nan 0.000 0.458 56 L N 0.400 121.694 121.223 0.118 0.000 2.083 56 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 56 L C 2.250 179.162 176.870 0.069 0.000 1.083 56 L CA 0.868 55.759 54.840 0.086 0.000 0.752 56 L CB -0.198 41.902 42.059 0.068 0.000 0.899 56 L HN 0.216 nan 8.230 nan 0.000 0.433 57 L N -1.552 119.712 121.223 0.068 0.000 2.072 57 L HA -0.220 4.120 4.340 -0.000 0.000 0.205 57 L C 2.661 179.584 176.870 0.089 0.000 1.079 57 L CA 0.892 55.774 54.840 0.070 0.000 0.752 57 L CB -0.522 41.567 42.059 0.049 0.000 0.906 57 L HN 0.387 nan 8.230 nan 0.000 0.436 58 C N -0.080 119.258 119.300 0.063 0.000 2.446 58 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 58 C C 2.628 177.631 174.990 0.021 0.000 1.275 58 C CA 0.538 59.584 59.018 0.047 0.000 1.727 58 C CB -0.680 27.058 27.740 -0.004 0.000 2.010 58 C HN 0.510 nan 8.230 nan 0.000 0.486 59 E N 1.127 121.315 120.200 -0.020 0.000 2.031 59 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 59 E C 2.410 179.010 176.600 0.000 0.000 0.994 59 E CA 1.419 57.780 56.400 -0.065 0.000 0.800 59 E CB -0.309 29.373 29.700 -0.030 0.000 0.752 59 E HN 0.646 nan 8.360 nan 0.000 0.447 60 A N 1.012 123.861 122.820 0.049 0.000 1.902 60 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 60 A C 2.005 179.654 177.584 0.109 0.000 1.181 60 A CA 1.240 53.329 52.037 0.087 0.000 0.623 60 A CB -0.749 18.304 19.000 0.088 0.000 0.818 60 A HN 0.344 nan 8.150 nan 0.000 0.443 61 F N 0.579 120.538 119.950 0.015 0.000 2.102 61 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 61 F C 1.866 177.685 175.800 0.033 0.000 1.105 61 F CA 1.723 59.731 58.000 0.013 0.000 1.239 61 F CB -0.311 38.671 39.000 -0.030 0.000 0.991 61 F HN 0.135 nan 8.300 nan 0.000 0.474 62 L N -0.521 120.620 121.223 -0.137 0.000 2.141 62 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 62 L C 2.510 179.272 176.870 -0.180 0.000 1.094 62 L CA 1.523 56.246 54.840 -0.195 0.000 0.763 62 L CB -1.007 40.983 42.059 -0.115 0.000 0.908 62 L HN 0.283 nan 8.230 nan 0.000 0.437 63 H N 0.344 119.283 119.070 -0.219 0.000 2.293 63 H HA -0.142 4.414 4.556 0.000 0.000 0.300 63 H C 2.148 177.356 175.328 -0.201 0.000 1.082 63 H CA 1.727 57.643 56.048 -0.220 0.000 1.308 63 H CB -0.047 29.614 29.762 -0.169 0.000 1.375 63 H HN 0.220 nan 8.280 nan 0.000 0.495 64 A N -0.020 122.605 122.820 -0.325 0.000 1.883 64 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 64 A C 2.440 179.835 177.584 -0.315 0.000 1.186 64 A CA 1.671 53.508 52.037 -0.334 0.000 0.624 64 A CB -1.313 17.587 19.000 -0.167 0.000 0.822 64 A HN 0.539 nan 8.150 nan 0.000 0.444 65 F N 1.181 120.795 119.950 -0.560 0.000 2.084 65 F HA -0.123 4.404 4.527 -0.000 0.000 0.296 65 F C 2.822 178.467 175.800 -0.257 0.000 1.111 65 F CA 2.416 60.137 58.000 -0.465 0.000 1.224 65 F CB -0.398 38.181 39.000 -0.701 0.000 0.991 65 F HN 0.332 nan 8.300 nan 0.000 0.471 66 T N -3.255 111.237 114.554 -0.103 0.000 3.051 66 T HA 0.317 4.667 4.350 -0.000 0.000 0.255 66 T C 1.725 176.409 174.700 -0.027 0.000 1.085 66 T CA 0.717 62.808 62.100 -0.015 0.000 1.109 66 T CB 0.025 69.002 68.868 0.182 0.000 0.921 66 T HN 0.635 nan 8.240 nan 0.000 0.488 67 G N 1.776 110.427 108.800 -0.249 0.000 2.175 67 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 67 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 67 G C 0.034 174.634 174.900 -0.500 0.000 0.982 67 G CA 0.170 45.082 45.100 -0.313 0.000 0.641 67 G HN 1.091 nan 8.290 nan 0.000 0.527 68 Q N 0.824 120.142 119.800 -0.804 0.000 2.395 68 Q HA 0.464 4.804 4.340 -0.000 0.000 0.271 68 Q C -2.464 173.188 176.000 -0.579 0.000 1.026 68 Q CA -1.141 53.811 55.803 -1.419 0.000 0.900 68 Q CB 0.338 28.442 28.738 -1.056 0.000 1.266 68 Q HN 0.267 nan 8.270 nan 0.000 0.430 69 P HA 0.000 nan 4.420 nan 0.000 0.269 69 P C -0.823 176.345 177.300 -0.219 0.000 1.209 69 P CA 0.105 63.034 63.100 -0.285 0.000 0.776 69 P CB 0.459 32.004 31.700 -0.258 0.000 0.876 70 L N 4.310 125.375 121.223 -0.265 0.000 2.399 70 L HA 0.443 4.783 4.340 -0.000 0.000 0.266 70 L C -1.699 175.101 176.870 -0.117 0.000 1.114 70 L CA -2.031 52.673 54.840 -0.227 0.000 0.804 70 L CB 0.419 42.272 42.059 -0.343 0.000 1.146 70 L HN 0.287 nan 8.230 nan 0.000 0.451 71 P HA 0.137 nan 4.420 nan 0.000 0.279 71 P C -1.595 175.700 177.300 -0.009 0.000 1.239 71 P CA -0.489 62.612 63.100 0.002 0.000 0.789 71 P CB 0.946 32.692 31.700 0.076 0.000 0.933 72 D N 0.539 120.935 120.400 -0.006 0.000 2.387 72 D HA 0.097 4.737 4.640 -0.000 0.000 0.255 72 D C 0.571 176.876 176.300 0.008 0.000 1.081 72 D CA -0.512 53.483 54.000 -0.008 0.000 0.994 72 D CB 0.204 40.995 40.800 -0.015 0.000 1.127 72 D HN 0.125 nan 8.370 nan 0.000 0.513 73 D N 0.190 120.593 120.400 0.005 0.000 2.190 73 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 73 D C 1.842 178.147 176.300 0.008 0.000 0.992 73 D CA 1.900 55.905 54.000 0.008 0.000 0.854 73 D CB -0.369 40.432 40.800 0.002 0.000 0.936 73 D HN 0.578 nan 8.370 nan 0.000 0.462 74 A N 1.161 123.984 122.820 0.005 0.000 1.898 74 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 74 A C 1.886 179.477 177.584 0.012 0.000 1.181 74 A CA 1.453 53.493 52.037 0.005 0.000 0.620 74 A CB -0.232 18.769 19.000 0.002 0.000 0.819 74 A HN 0.027 nan 8.150 nan 0.000 0.442 75 D N -0.061 120.350 120.400 0.019 0.000 2.178 75 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 75 D C 0.560 176.893 176.300 0.054 0.000 0.974 75 D CA 0.745 54.766 54.000 0.034 0.000 0.841 75 D CB -0.205 40.618 40.800 0.038 0.000 0.953 75 D HN 0.389 nan 8.370 nan 0.000 0.478 76 L N 0.938 122.192 121.223 0.052 0.000 2.391 76 L HA 0.244 4.584 4.340 -0.000 0.000 0.249 76 L C 1.159 178.024 176.870 -0.009 0.000 1.308 76 L CA 0.270 55.136 54.840 0.044 0.000 1.209 76 L CB 0.094 42.185 42.059 0.053 0.000 1.401 76 L HN -0.147 nan 8.230 nan 0.000 0.416 77 R N -0.361 120.130 120.500 -0.014 0.000 2.230 77 R HA 0.097 4.437 4.340 -0.000 0.000 0.165 77 R C -0.323 175.964 176.300 -0.022 0.000 0.665 77 R CA -0.236 55.847 56.100 -0.028 0.000 1.065 77 R CB 0.559 30.849 30.300 -0.015 0.000 1.439 77 R HN 0.285 nan 8.270 nan 0.000 0.460 78 K N 1.875 122.274 120.400 -0.001 0.000 2.098 78 K HA 0.208 4.528 4.320 -0.000 0.000 0.258 78 K C 0.129 176.741 176.600 0.021 0.000 0.973 78 K CA -0.921 55.375 56.287 0.015 0.000 0.898 78 K CB 1.120 33.640 32.500 0.033 0.000 1.057 78 K HN -0.115 nan 8.250 nan 0.000 0.447 79 E N 1.920 122.137 120.200 0.028 0.000 2.718 79 E HA -0.096 4.254 4.350 -0.000 0.000 0.263 79 E C 0.791 177.453 176.600 0.104 0.000 1.434 79 E CA -0.085 56.339 56.400 0.040 0.000 1.106 79 E CB 0.177 29.898 29.700 0.036 0.000 1.029 79 E HN 0.654 nan 8.360 nan 0.000 0.631 80 R N 0.010 120.586 120.500 0.126 0.000 2.275 80 R HA 0.003 4.343 4.340 -0.000 0.000 0.199 80 R C 1.535 177.996 176.300 0.268 0.000 0.989 80 R CA 1.324 57.559 56.100 0.225 0.000 1.016 80 R CB -0.527 29.902 30.300 0.216 0.000 0.918 80 R HN 0.482 nan 8.270 nan 0.000 0.473 81 S N -1.823 113.983 115.700 0.177 0.000 2.501 81 S HA 0.061 4.531 4.470 -0.000 0.000 0.220 81 S C 0.321 175.029 174.600 0.180 0.000 0.997 81 S CA 0.317 58.615 58.200 0.163 0.000 0.919 81 S CB 0.197 63.452 63.200 0.093 0.000 0.778 81 S HN 0.279 nan 8.310 nan 0.000 0.523 82 D N 1.189 121.680 120.400 0.152 0.000 2.945 82 D HA 0.191 4.831 4.640 -0.000 0.000 0.369 82 D C 0.855 177.210 176.300 0.091 0.000 1.294 82 D CA -0.114 53.949 54.000 0.105 0.000 0.778 82 D CB 0.517 41.357 40.800 0.067 0.000 1.188 82 D HN 0.618 nan 8.370 nan 0.000 0.479 83 E N -0.369 119.902 120.200 0.118 0.000 2.190 83 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 83 E C 0.550 177.131 176.600 -0.031 0.000 0.978 83 E CA 0.100 56.572 56.400 0.119 0.000 0.839 83 E CB 0.207 30.055 29.700 0.246 0.000 0.787 83 E HN 0.252 nan 8.360 nan 0.000 0.473 84 I N 3.560 123.960 120.570 -0.283 0.000 2.821 84 I HA 0.011 4.181 4.170 -0.000 0.000 0.294 84 I C -2.038 173.955 176.117 -0.206 0.000 1.210 84 I CA -1.725 59.251 61.300 -0.540 0.000 1.430 84 I CB -0.094 37.495 38.000 -0.686 0.000 1.356 84 I HN -0.036 nan 8.210 nan 0.000 0.563 85 P HA -0.032 nan 4.420 nan 0.000 0.265 85 P C 0.501 177.771 177.300 -0.050 0.000 1.193 85 P CA 0.017 63.086 63.100 -0.053 0.000 0.765 85 P CB 0.485 32.158 31.700 -0.045 0.000 0.823 86 E N 2.648 122.833 120.200 -0.024 0.000 2.130 86 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 86 E C 1.925 178.523 176.600 -0.003 0.000 0.998 86 E CA 1.911 58.303 56.400 -0.012 0.000 0.806 86 E CB -0.703 28.994 29.700 -0.004 0.000 0.738 86 E HN 0.523 nan 8.360 nan 0.000 0.459 87 A N 1.071 123.887 122.820 -0.006 0.000 1.969 87 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 87 A C 2.360 179.970 177.584 0.044 0.000 1.169 87 A CA 1.798 53.840 52.037 0.009 0.000 0.635 87 A CB -0.347 18.648 19.000 -0.009 0.000 0.810 87 A HN 0.267 nan 8.150 nan 0.000 0.445 88 A N -0.116 122.722 122.820 0.030 0.000 1.854 88 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 88 A C 2.068 179.745 177.584 0.155 0.000 1.192 88 A CA 1.542 53.667 52.037 0.146 0.000 0.611 88 A CB -0.430 18.590 19.000 0.034 0.000 0.832 88 A HN 0.465 nan 8.150 nan 0.000 0.442 89 K N -0.540 119.878 120.400 0.029 0.000 2.113 89 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 89 K C 2.081 178.686 176.600 0.009 0.000 1.047 89 K CA 1.771 58.055 56.287 -0.004 0.000 0.928 89 K CB -0.065 32.422 32.500 -0.021 0.000 0.716 89 K HN 0.541 nan 8.250 nan 0.000 0.446 90 E N 1.298 121.513 120.200 0.026 0.000 2.072 90 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 90 E C 1.717 178.331 176.600 0.024 0.000 0.982 90 E CA 1.101 57.513 56.400 0.019 0.000 0.803 90 E CB -0.146 29.567 29.700 0.021 0.000 0.755 90 E HN 0.247 nan 8.360 nan 0.000 0.453 91 I N 0.119 120.731 120.570 0.070 0.000 2.226 91 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 91 I C 2.466 178.562 176.117 -0.035 0.000 1.100 91 I CA 1.187 62.528 61.300 0.069 0.000 1.374 91 I CB -0.263 37.869 38.000 0.220 0.000 1.057 91 I HN 0.218 nan 8.210 nan 0.000 0.413 92 M N -0.310 119.254 119.600 -0.061 0.000 2.086 92 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 92 M C 2.490 178.701 176.300 -0.148 0.000 1.067 92 M CA 1.830 57.006 55.300 -0.208 0.000 1.116 92 M CB -0.445 32.016 32.600 -0.231 0.000 1.348 92 M HN 0.060 nan 8.290 nan 0.000 0.407 93 R N 0.205 120.659 120.500 -0.078 0.000 2.091 93 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 93 R C 1.807 178.077 176.300 -0.050 0.000 1.136 93 R CA 1.144 57.214 56.100 -0.052 0.000 0.959 93 R CB -0.103 30.183 30.300 -0.023 0.000 0.856 93 R HN 0.281 nan 8.270 nan 0.000 0.437 94 E N -0.273 119.901 120.200 -0.044 0.000 2.516 94 E HA -0.104 4.246 4.350 -0.000 0.000 0.199 94 E C 1.221 177.786 176.600 -0.058 0.000 1.069 94 E CA 0.777 57.154 56.400 -0.039 0.000 0.876 94 E CB 0.204 29.890 29.700 -0.023 0.000 0.843 94 E HN 0.459 nan 8.360 nan 0.000 0.530 95 M N -1.359 118.186 119.600 -0.091 0.000 2.333 95 M HA 0.170 4.650 4.480 -0.000 0.000 0.257 95 M C 0.877 177.113 176.300 -0.107 0.000 1.078 95 M CA 0.467 55.697 55.300 -0.117 0.000 1.005 95 M CB 1.070 33.556 32.600 -0.190 0.000 1.444 95 M HN 0.194 nan 8.290 nan 0.000 0.496 96 G N 1.864 110.612 108.800 -0.086 0.000 2.175 96 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 96 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 96 G C 0.013 174.871 174.900 -0.071 0.000 0.982 96 G CA -0.400 44.663 45.100 -0.062 0.000 0.641 96 G HN 0.434 nan 8.290 nan 0.000 0.527 97 I N 1.488 121.979 120.570 -0.132 0.000 2.312 97 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 97 I C 0.195 176.247 176.117 -0.109 0.000 1.008 97 I CA -0.986 60.208 61.300 -0.176 0.000 1.226 97 I CB 1.270 39.006 38.000 -0.441 0.000 1.371 97 I HN 0.067 nan 8.210 nan 0.000 0.468 98 N N 9.670 128.375 118.700 0.008 0.000 2.405 98 N HA 0.142 4.882 4.740 -0.000 0.000 0.260 98 N C -1.569 174.006 175.510 0.108 0.000 1.152 98 N CA -2.046 51.038 53.050 0.056 0.000 0.948 98 N CB 1.082 39.625 38.487 0.094 0.000 1.111 98 N HN 0.325 nan 8.380 nan 0.000 0.485 99 P HA -0.029 nan 4.420 nan 0.000 0.233 99 P C 0.356 177.771 177.300 0.192 0.000 1.167 99 P CA 0.732 63.895 63.100 0.105 0.000 0.770 99 P CB 0.675 32.386 31.700 0.017 0.000 0.837 100 E N 0.050 120.340 120.200 0.150 0.000 2.122 100 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 100 E C 1.687 178.378 176.600 0.152 0.000 0.977 100 E CA 1.579 58.060 56.400 0.136 0.000 0.820 100 E CB -0.913 28.839 29.700 0.087 0.000 0.770 100 E HN 0.364 nan 8.360 nan 0.000 0.462 101 T N -2.635 112.021 114.554 0.171 0.000 3.176 101 T HA 0.058 4.408 4.350 -0.000 0.000 0.263 101 T C 0.261 175.085 174.700 0.206 0.000 1.021 101 T CA -0.571 61.613 62.100 0.140 0.000 0.905 101 T CB -0.388 68.543 68.868 0.104 0.000 1.057 101 T HN 0.123 nan 8.240 nan 0.000 0.558 102 W N 2.407 123.759 121.300 0.087 0.000 2.266 102 W HA 0.350 5.010 4.660 -0.000 0.000 0.317 102 W C -0.347 176.237 176.519 0.109 0.000 1.310 102 W CA -0.500 56.928 57.345 0.139 0.000 1.207 102 W CB 0.584 30.178 29.460 0.224 0.000 1.199 102 W HN 0.240 nan 8.180 nan 0.000 0.544 103 E N 4.957 124.857 120.200 -0.499 0.000 2.266 103 E HA 0.226 4.576 4.350 -0.000 0.000 0.277 103 E C -1.264 175.130 176.600 -0.343 0.000 1.018 103 E CA -0.175 55.949 56.400 -0.460 0.000 0.840 103 E CB 1.357 30.824 29.700 -0.388 0.000 1.082 103 E HN 0.425 nan 8.360 nan 0.000 0.395 104 Y N 0.000 120.266 120.300 -0.056 0.000 2.660 104 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 104 Y CA 0.000 58.136 58.100 0.061 0.000 1.940 104 Y CB 0.000 38.635 38.460 0.291 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758