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 1dnw_1_B DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.092 174.090 0.003 0.000 1.270 1 c CA 0.000 56.332 56.329 0.004 0.000 1.963 1 c CB 0.000 42.513 42.510 0.005 0.000 2.134 2 P HA 0.191 nan 4.420 nan 0.000 0.268 2 P C 0.895 178.193 177.300 -0.003 0.000 1.204 2 P CA 0.147 63.247 63.100 -0.000 0.000 0.768 2 P CB 0.665 32.365 31.700 0.000 0.000 0.842 3 E N 1.469 121.667 120.200 -0.004 0.000 2.171 3 E HA -0.224 4.126 4.350 0.000 0.000 0.197 3 E C 0.336 176.930 176.600 -0.010 0.000 0.997 3 E CA 1.102 57.498 56.400 -0.006 0.000 0.810 3 E CB 0.323 30.020 29.700 -0.005 0.000 0.738 3 E HN 0.533 nan 8.360 nan 0.000 0.467 4 Q N 0.295 120.086 119.800 -0.014 0.000 2.340 4 Q HA 0.192 4.533 4.340 0.000 0.000 0.276 4 Q C -1.939 174.043 176.000 -0.031 0.000 1.048 4 Q CA -0.814 54.974 55.803 -0.024 0.000 0.832 4 Q CB 1.727 30.450 28.738 -0.026 0.000 1.373 4 Q HN 0.049 nan 8.270 nan 0.000 0.409 5 D N 1.090 121.462 120.400 -0.047 0.000 2.636 5 D HA 0.386 5.026 4.640 0.000 0.000 0.275 5 D C -0.364 175.855 176.300 -0.136 0.000 1.130 5 D CA -0.622 53.340 54.000 -0.063 0.000 1.031 5 D CB 1.258 42.039 40.800 -0.032 0.000 1.451 5 D HN 0.554 nan 8.370 nan 0.000 0.505 6 K N -1.546 118.716 120.400 -0.231 0.000 2.462 6 K HA 0.232 4.552 4.320 0.000 0.000 0.201 6 K C -0.405 175.733 176.600 -0.771 0.000 1.268 6 K CA 0.202 56.166 56.287 -0.538 0.000 0.933 6 K CB 0.557 32.613 32.500 -0.741 0.000 1.162 6 K HN 0.305 nan 8.250 nan 0.000 0.527 7 Y N 0.642 120.947 120.300 0.010 0.000 2.665 7 Y HA 0.428 4.979 4.550 0.001 0.000 0.336 7 Y C -0.168 175.739 175.900 0.011 0.000 1.085 7 Y CA -1.545 56.562 58.100 0.011 0.000 1.096 7 Y CB 0.800 39.266 38.460 0.010 0.000 1.301 7 Y HN -0.337 nan 8.280 nan 0.000 0.493 8 R N 0.564 121.187 120.500 0.204 0.000 2.543 8 R HA 0.300 4.640 4.340 0.000 0.000 0.277 8 R C -0.025 176.334 176.300 0.097 0.000 1.074 8 R CA -0.112 56.055 56.100 0.111 0.000 1.076 8 R CB 0.427 30.780 30.300 0.088 0.000 0.993 8 R HN 0.795 nan 8.270 nan 0.000 0.459 9 T N -0.714 113.879 114.554 0.064 0.000 2.828 9 T HA 0.132 4.483 4.350 0.000 0.000 0.290 9 T C 1.591 176.313 174.700 0.036 0.000 1.019 9 T CA -0.887 61.242 62.100 0.049 0.000 1.031 9 T CB 0.689 69.577 68.868 0.034 0.000 1.001 9 T HN 0.289 nan 8.240 nan 0.000 0.531 10 I N 1.691 122.276 120.570 0.025 0.000 2.286 10 I HA -0.102 4.068 4.170 0.000 0.000 0.245 10 I C 2.873 178.997 176.117 0.011 0.000 1.104 10 I CA 1.918 63.227 61.300 0.014 0.000 1.397 10 I CB -1.633 36.370 38.000 0.006 0.000 1.072 10 I HN 0.983 nan 8.210 nan 0.000 0.417 11 T N -2.088 112.472 114.554 0.010 0.000 3.055 11 T HA 0.152 4.503 4.350 0.000 0.000 0.265 11 T C 1.629 176.333 174.700 0.007 0.000 1.111 11 T CA 0.901 63.004 62.100 0.005 0.000 1.118 11 T CB 0.108 68.977 68.868 0.001 0.000 0.909 11 T HN 0.477 nan 8.240 nan 0.000 0.501 12 G N 0.794 109.603 108.800 0.015 0.000 2.195 12 G HA2 -0.254 3.707 3.960 0.000 0.000 0.246 12 G HA3 -0.254 3.707 3.960 0.000 0.000 0.246 12 G C -0.022 174.888 174.900 0.017 0.000 0.984 12 G CA 0.099 45.211 45.100 0.019 0.000 0.633 12 G HN 0.723 nan 8.290 nan 0.000 0.525 13 M N 0.569 120.177 119.600 0.013 0.000 2.252 13 M HA 0.473 4.953 4.480 0.000 0.000 0.329 13 M C 1.643 177.952 176.300 0.015 0.000 1.101 13 M CA 1.368 56.674 55.300 0.011 0.000 1.117 13 M CB 0.052 32.657 32.600 0.007 0.000 1.563 13 M HN 0.980 nan 8.290 nan 0.000 0.445 14 c N 2.177 120.785 118.600 0.013 0.000 4.933 14 c HA -0.203 4.367 4.570 0.000 0.000 0.249 14 c C 2.143 176.242 174.090 0.016 0.000 1.406 14 c CA 0.735 57.072 56.329 0.014 0.000 1.505 14 c CB -3.111 39.406 42.510 0.013 0.000 1.870 14 c HN 1.049 nan 8.230 nan 0.000 0.651 15 N N 1.774 120.486 118.700 0.020 0.000 2.043 15 N HA -0.127 4.613 4.740 0.000 0.000 0.193 15 N C 0.422 175.945 175.510 0.021 0.000 1.037 15 N CA 1.611 54.675 53.050 0.024 0.000 0.851 15 N CB -0.204 38.300 38.487 0.029 0.000 1.027 15 N HN 0.808 nan 8.380 nan 0.000 0.422 16 N N 0.739 119.452 118.700 0.022 0.000 2.439 16 N HA 0.096 4.836 4.740 0.000 0.000 0.249 16 N C 0.512 176.032 175.510 0.016 0.000 1.003 16 N CA -0.142 52.920 53.050 0.021 0.000 0.942 16 N CB 0.735 39.237 38.487 0.025 0.000 1.115 16 N HN 0.167 nan 8.380 nan 0.000 0.505 17 R N 2.311 122.819 120.500 0.013 0.000 2.115 17 R HA 0.070 4.410 4.340 0.000 0.000 0.226 17 R C 1.758 178.064 176.300 0.010 0.000 1.100 17 R CA 0.962 57.068 56.100 0.010 0.000 0.980 17 R CB 0.270 30.575 30.300 0.007 0.000 0.875 17 R HN 0.504 nan 8.270 nan 0.000 0.445 18 R N -0.596 119.911 120.500 0.012 0.000 2.148 18 R HA 0.050 4.390 4.340 0.000 0.000 0.223 18 R C 0.521 176.829 176.300 0.013 0.000 1.088 18 R CA 0.787 56.894 56.100 0.012 0.000 0.985 18 R CB 0.232 30.540 30.300 0.013 0.000 0.880 18 R HN -0.083 nan 8.270 nan 0.000 0.451 19 S N -0.099 115.610 115.700 0.015 0.000 2.312 19 S HA 0.275 4.745 4.470 0.000 0.000 0.173 19 S C -2.237 172.371 174.600 0.015 0.000 1.488 19 S CA -1.490 56.719 58.200 0.015 0.000 1.239 19 S CB 1.136 64.348 63.200 0.020 0.000 1.215 19 S HN -0.127 nan 8.310 nan 0.000 0.438 20 P HA -0.155 nan 4.420 nan 0.000 0.218 20 P C 1.511 178.816 177.300 0.008 0.000 1.147 20 P CA 1.600 64.706 63.100 0.010 0.000 0.827 20 P CB -0.007 31.697 31.700 0.007 0.000 0.778 21 T N -4.668 109.890 114.554 0.006 0.000 3.081 21 T HA 0.092 4.442 4.350 0.000 0.000 0.250 21 T C 0.708 175.410 174.700 0.003 0.000 1.100 21 T CA -0.085 62.015 62.100 0.000 0.000 1.038 21 T CB -0.856 68.008 68.868 -0.007 0.000 0.962 21 T HN -0.059 nan 8.240 nan 0.000 0.516 22 L N 2.181 123.412 121.223 0.013 0.000 2.562 22 L HA 0.361 4.701 4.340 0.000 0.000 0.271 22 L C 1.672 178.556 176.870 0.024 0.000 1.167 22 L CA 0.975 55.828 54.840 0.022 0.000 0.917 22 L CB -0.318 41.762 42.059 0.034 0.000 1.187 22 L HN 0.617 nan 8.230 nan 0.000 0.482 23 G N 2.328 111.140 108.800 0.021 0.000 2.176 23 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 23 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 23 G C 0.383 175.288 174.900 0.009 0.000 0.979 23 G CA 0.007 45.120 45.100 0.023 0.000 0.641 23 G HN 0.907 nan 8.290 nan 0.000 0.530 24 A N 0.418 123.237 122.820 -0.002 0.000 2.322 24 A HA 0.769 5.089 4.320 0.000 0.000 0.269 24 A C 1.044 178.611 177.584 -0.029 0.000 1.094 24 A CA 0.890 52.921 52.037 -0.009 0.000 0.807 24 A CB 0.461 19.456 19.000 -0.008 0.000 1.047 24 A HN 1.944 nan 8.150 nan 0.000 0.487 25 S N 1.809 117.494 115.700 -0.026 0.000 2.579 25 S HA 0.225 4.695 4.470 0.000 0.000 0.275 25 S C 0.254 174.820 174.600 -0.057 0.000 1.345 25 S CA -0.063 58.114 58.200 -0.039 0.000 1.031 25 S CB 0.113 63.302 63.200 -0.018 0.000 0.892 25 S HN 0.825 nan 8.310 nan 0.000 0.529 26 N N 1.054 119.705 118.700 -0.083 0.000 2.756 26 N HA -0.123 4.617 4.740 0.000 0.000 0.248 26 N C -0.969 174.476 175.510 -0.109 0.000 1.062 26 N CA 0.709 53.703 53.050 -0.094 0.000 0.696 26 N CB -0.822 37.632 38.487 -0.055 0.000 0.946 26 N HN 0.612 nan 8.380 nan 0.000 0.548 27 R N -0.367 120.039 120.500 -0.156 0.000 2.771 27 R HA 0.692 5.032 4.340 0.000 0.000 0.274 27 R C -0.046 176.117 176.300 -0.229 0.000 0.987 27 R CA -0.561 55.454 56.100 -0.142 0.000 0.908 27 R CB 1.176 31.417 30.300 -0.099 0.000 1.213 27 R HN 0.187 nan 8.270 nan 0.000 0.468 28 A N 2.106 124.828 122.820 -0.163 0.000 2.445 28 A HA 0.371 4.691 4.320 0.000 0.000 0.242 28 A C -0.226 177.267 177.584 -0.152 0.000 1.075 28 A CA -0.005 51.933 52.037 -0.165 0.000 0.777 28 A CB -0.159 18.814 19.000 -0.046 0.000 1.013 28 A HN 0.495 nan 8.150 nan 0.000 0.493 29 F N 0.790 120.709 119.950 -0.052 0.000 2.490 29 F HA 0.287 4.814 4.527 0.001 0.000 0.336 29 F C 0.989 176.746 175.800 -0.073 0.000 1.178 29 F CA 0.411 58.363 58.000 -0.080 0.000 1.301 29 F CB 0.669 39.601 39.000 -0.114 0.000 1.175 29 F HN 0.382 nan 8.300 nan 0.000 0.593 30 V N 3.637 123.625 119.914 0.122 0.000 2.686 30 V HA 0.381 4.501 4.120 0.000 0.000 0.295 30 V C -0.168 175.909 176.094 -0.029 0.000 1.057 30 V CA -0.751 61.582 62.300 0.056 0.000 1.012 30 V CB 1.094 32.965 31.823 0.079 0.000 1.006 30 V HN 0.597 nan 8.190 nan 0.000 0.477 31 R N 5.044 125.566 120.500 0.037 0.000 2.338 31 R HA 0.225 4.566 4.340 0.000 0.000 0.317 31 R C -0.220 176.188 176.300 0.179 0.000 0.968 31 R CA -0.463 55.652 56.100 0.026 0.000 0.849 31 R CB 1.216 31.549 30.300 0.055 0.000 1.128 31 R HN 0.833 nan 8.270 nan 0.000 0.448 32 W N 2.486 123.789 121.300 0.006 0.000 2.905 32 W HA 0.204 4.863 4.660 -0.001 0.000 0.251 32 W C 0.300 176.818 176.519 -0.000 0.000 1.305 32 W CA 0.183 57.530 57.345 0.004 0.000 1.465 32 W CB -0.002 29.457 29.460 -0.003 0.000 1.122 32 W HN 0.314 nan 8.180 nan 0.000 0.659 33 L N -0.388 120.951 121.223 0.194 0.000 2.465 33 L HA 0.348 4.688 4.340 0.000 0.000 0.257 33 L C -2.278 174.631 176.870 0.064 0.000 0.988 33 L CA -1.978 52.926 54.840 0.107 0.000 0.827 33 L CB 2.082 44.191 42.059 0.085 0.000 1.397 33 L HN -0.510 nan 8.230 nan 0.000 0.410 34 P HA 0.180 nan 4.420 nan 0.000 0.271 34 P C -0.661 176.641 177.300 0.004 0.000 1.216 34 P CA -0.204 62.920 63.100 0.040 0.000 0.771 34 P CB 0.796 32.524 31.700 0.046 0.000 0.864 35 A N 3.088 125.898 122.820 -0.016 0.000 2.483 35 A HA 0.109 4.429 4.320 0.000 0.000 0.238 35 A C 0.064 177.551 177.584 -0.161 0.000 1.070 35 A CA 0.069 52.018 52.037 -0.147 0.000 0.770 35 A CB -0.099 18.809 19.000 -0.155 0.000 1.008 35 A HN 0.579 nan 8.150 nan 0.000 0.497 36 E N 0.964 120.993 120.200 -0.284 0.000 2.207 36 E HA 0.420 4.770 4.350 0.000 0.000 0.250 36 E C -1.756 174.713 176.600 -0.218 0.000 0.890 36 E CA -0.047 56.296 56.400 -0.095 0.000 0.749 36 E CB 1.123 30.866 29.700 0.072 0.000 1.193 36 E HN 0.624 nan 8.360 nan 0.000 0.423 37 Y N 0.565 120.810 120.300 -0.092 0.000 2.528 37 Y HA 0.134 4.684 4.550 -0.000 0.000 0.335 37 Y C 1.628 177.137 175.900 -0.651 0.000 1.093 37 Y CA -0.869 57.015 58.100 -0.359 0.000 1.134 37 Y CB 1.212 39.479 38.460 -0.322 0.000 1.253 37 Y HN 0.468 nan 8.280 nan 0.000 0.478 38 E N 0.527 120.277 120.200 -0.749 0.000 2.097 38 E HA -0.253 4.097 4.350 0.000 0.000 0.196 38 E C 0.574 176.982 176.600 -0.319 0.000 1.000 38 E CA 2.016 57.965 56.400 -0.751 0.000 0.804 38 E CB 0.113 29.533 29.700 -0.466 0.000 0.740 38 E HN 0.851 nan 8.360 nan 0.000 0.454 39 D N -2.425 117.777 120.400 -0.330 0.000 2.349 39 D HA 0.094 4.735 4.640 0.000 0.000 0.214 39 D C 1.244 177.453 176.300 -0.151 0.000 1.063 39 D CA 0.795 54.630 54.000 -0.274 0.000 0.847 39 D CB 0.646 41.147 40.800 -0.500 0.000 0.933 39 D HN 0.315 nan 8.370 nan 0.000 0.513 40 G N 0.485 109.229 108.800 -0.092 0.000 2.258 40 G HA2 -0.297 3.663 3.960 0.000 0.000 0.233 40 G HA3 -0.297 3.663 3.960 0.000 0.000 0.233 40 G C 0.594 175.632 174.900 0.230 0.000 1.006 40 G CA 0.287 45.450 45.100 0.106 0.000 0.620 40 G HN 0.531 nan 8.290 nan 0.000 0.511 41 F N -2.135 117.833 119.950 0.031 0.000 2.975 41 F HA 0.712 5.240 4.527 0.001 0.000 0.366 41 F C 1.158 176.721 175.800 -0.394 0.000 1.071 41 F CA 0.868 58.852 58.000 -0.027 0.000 1.102 41 F CB 0.195 39.160 39.000 -0.058 0.000 1.176 41 F HN 0.318 nan 8.300 nan 0.000 0.545 42 S N -0.162 114.822 115.700 -1.193 0.000 3.369 42 S HA 0.412 4.882 4.470 0.000 0.000 0.251 42 S C -0.052 173.837 174.600 -1.185 0.000 1.093 42 S CA -0.175 57.274 58.200 -1.253 0.000 0.952 42 S CB -0.431 62.305 63.200 -0.774 0.000 0.965 42 S HN 0.120 nan 8.310 nan 0.000 0.436 43 L N 4.598 125.273 121.223 -0.914 0.000 2.410 43 L HA 0.383 4.724 4.340 0.000 0.000 0.273 43 L C -2.207 174.457 176.870 -0.344 0.000 1.152 43 L CA -1.716 52.684 54.840 -0.735 0.000 0.855 43 L CB 0.586 42.196 42.059 -0.748 0.000 1.129 43 L HN 0.298 nan 8.230 nan 0.000 0.463 44 P HA 0.001 nan 4.420 nan 0.000 0.274 44 P C -1.000 176.331 177.300 0.052 0.000 1.231 44 P CA -0.284 62.864 63.100 0.081 0.000 0.790 44 P CB 0.488 32.278 31.700 0.150 0.000 0.951 45 Y N 0.665 121.044 120.300 0.131 0.000 2.620 45 Y HA 0.260 4.810 4.550 0.000 0.000 0.330 45 Y C 2.014 177.992 175.900 0.130 0.000 1.186 45 Y CA 2.057 60.224 58.100 0.111 0.000 1.467 45 Y CB -0.002 38.498 38.460 0.066 0.000 1.262 45 Y HN 0.806 nan 8.280 nan 0.000 0.550 46 G N 2.582 111.560 108.800 0.298 0.000 2.179 46 G HA2 -0.267 3.694 3.960 0.000 0.000 0.220 46 G HA3 -0.267 3.694 3.960 0.000 0.000 0.220 46 G C 0.964 175.974 174.900 0.183 0.000 0.990 46 G CA 0.166 45.388 45.100 0.203 0.000 0.646 46 G HN 0.802 nan 8.290 nan 0.000 0.517 47 W N 1.590 122.901 121.300 0.019 0.000 2.407 47 W HA 0.128 4.789 4.660 0.001 0.000 0.305 47 W C 0.060 176.573 176.519 -0.010 0.000 1.196 47 W CA 1.872 59.210 57.345 -0.012 0.000 1.311 47 W CB -0.019 29.409 29.460 -0.053 0.000 1.135 47 W HN 0.191 nan 8.180 nan 0.000 0.514 48 T N 2.798 117.474 114.554 0.203 0.000 2.749 48 T HA 0.275 4.625 4.350 0.000 0.000 0.287 48 T C -2.486 172.245 174.700 0.052 0.000 0.970 48 T CA -1.117 61.041 62.100 0.097 0.000 0.980 48 T CB 1.488 70.452 68.868 0.160 0.000 0.924 48 T HN -0.223 nan 8.240 nan 0.000 0.456 49 P HA 0.179 nan 4.420 nan 0.000 0.262 49 P C 1.151 178.468 177.300 0.028 0.000 1.182 49 P CA 0.977 64.080 63.100 0.005 0.000 0.761 49 P CB 0.253 31.942 31.700 -0.019 0.000 0.795 50 G N 1.548 110.369 108.800 0.035 0.000 2.234 50 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 50 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 50 G C 0.180 175.114 174.900 0.056 0.000 0.987 50 G CA -0.023 45.101 45.100 0.039 0.000 0.625 50 G HN 0.544 nan 8.290 nan 0.000 0.532 51 V N 2.828 122.790 119.914 0.080 0.000 2.415 51 V HA 0.301 4.421 4.120 0.000 0.000 0.267 51 V C 0.981 177.163 176.094 0.147 0.000 1.042 51 V CA 0.078 62.444 62.300 0.110 0.000 1.000 51 V CB 0.964 32.861 31.823 0.125 0.000 1.015 51 V HN 0.363 nan 8.190 nan 0.000 0.478 52 K N 4.374 124.845 120.400 0.118 0.000 2.102 52 K HA 0.525 4.846 4.320 0.000 0.000 0.244 52 K C 0.057 176.734 176.600 0.129 0.000 1.021 52 K CA -0.768 55.580 56.287 0.101 0.000 0.913 52 K CB 1.130 33.651 32.500 0.036 0.000 1.062 52 K HN 0.493 nan 8.250 nan 0.000 0.485 53 R N 1.382 121.885 120.500 0.005 0.000 2.409 53 R HA 0.079 4.419 4.340 0.000 0.000 0.313 53 R C -0.678 175.566 176.300 -0.093 0.000 0.953 53 R CA -0.077 55.879 56.100 -0.242 0.000 0.849 53 R CB 0.345 30.231 30.300 -0.690 0.000 1.171 53 R HN 0.888 nan 8.270 nan 0.000 0.458 54 N N 2.922 121.591 118.700 -0.051 0.000 2.716 54 N HA -0.249 4.491 4.740 0.000 0.000 0.250 54 N C 0.439 175.984 175.510 0.058 0.000 1.033 54 N CA 0.914 53.977 53.050 0.022 0.000 0.727 54 N CB -0.533 37.969 38.487 0.025 0.000 0.950 54 N HN 1.092 nan 8.380 nan 0.000 0.541 55 G N -2.013 106.756 108.800 -0.052 0.000 2.179 55 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 55 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 55 G C -0.121 174.435 174.900 -0.573 0.000 0.977 55 G CA 0.485 45.414 45.100 -0.283 0.000 0.641 55 G HN 0.394 nan 8.290 nan 0.000 0.533 56 F N 0.168 120.099 119.950 -0.032 0.000 2.576 56 F HA 0.601 5.128 4.527 0.000 0.000 0.313 56 F C -2.295 173.490 175.800 -0.025 0.000 1.078 56 F CA -2.519 55.464 58.000 -0.028 0.000 0.921 56 F CB 2.067 41.043 39.000 -0.039 0.000 1.232 56 F HN -0.209 nan 8.300 nan 0.000 0.459 57 P HA 0.101 nan 4.420 nan 0.000 0.268 57 P C -0.828 176.529 177.300 0.095 0.000 1.205 57 P CA -0.167 62.997 63.100 0.108 0.000 0.771 57 P CB 0.559 32.314 31.700 0.091 0.000 0.858 58 V N 2.766 122.727 119.914 0.079 0.000 2.488 58 V HA 0.320 4.440 4.120 0.000 0.000 0.277 58 V C 0.758 176.884 176.094 0.053 0.000 1.046 58 V CA -0.366 61.973 62.300 0.064 0.000 0.986 58 V CB 0.278 32.167 31.823 0.110 0.000 0.989 58 V HN 0.634 nan 8.190 nan 0.000 0.475 59 A N 5.893 128.733 122.820 0.033 0.000 2.409 59 A HA 0.583 4.904 4.320 0.000 0.000 0.262 59 A C -0.300 177.302 177.584 0.029 0.000 1.113 59 A CA -0.500 51.552 52.037 0.025 0.000 0.790 59 A CB 0.049 19.054 19.000 0.008 0.000 1.046 59 A HN 0.708 nan 8.150 nan 0.000 0.496 60 L N 2.338 123.577 121.223 0.026 0.000 2.513 60 L HA 0.111 4.451 4.340 0.000 0.000 0.272 60 L C 1.795 178.679 176.870 0.023 0.000 1.187 60 L CA 1.236 56.091 54.840 0.025 0.000 0.895 60 L CB 0.178 42.247 42.059 0.017 0.000 1.147 60 L HN 0.889 nan 8.230 nan 0.000 0.483 61 A N 3.967 126.804 122.820 0.028 0.000 1.948 61 A HA -0.233 4.087 4.320 0.000 0.000 0.220 61 A C 2.280 179.877 177.584 0.020 0.000 1.177 61 A CA 1.815 53.867 52.037 0.025 0.000 0.636 61 A CB -0.390 18.629 19.000 0.031 0.000 0.815 61 A HN 0.805 nan 8.150 nan 0.000 0.449 62 R N 0.022 120.534 120.500 0.019 0.000 2.115 62 R HA 0.078 4.418 4.340 0.000 0.000 0.230 62 R C 2.034 178.342 176.300 0.015 0.000 1.111 62 R CA 1.710 57.819 56.100 0.016 0.000 0.976 62 R CB -0.755 29.553 30.300 0.012 0.000 0.870 62 R HN 0.382 nan 8.270 nan 0.000 0.445 63 A N -0.282 122.547 122.820 0.014 0.000 1.897 63 A HA -0.029 4.291 4.320 0.000 0.000 0.215 63 A C 2.211 179.802 177.584 0.013 0.000 1.181 63 A CA 1.512 53.557 52.037 0.012 0.000 0.620 63 A CB -0.545 18.462 19.000 0.012 0.000 0.821 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 V N -0.414 119.508 119.914 0.012 0.000 2.358 64 V HA -0.198 3.922 4.120 0.000 0.000 0.246 64 V C 2.763 178.867 176.094 0.016 0.000 1.047 64 V CA 2.234 64.540 62.300 0.010 0.000 1.035 64 V CB -0.834 30.992 31.823 0.006 0.000 0.658 64 V HN 0.633 nan 8.190 nan 0.000 0.452 65 S N 0.406 116.118 115.700 0.020 0.000 2.368 65 S HA -0.208 4.263 4.470 0.000 0.000 0.225 65 S C 1.941 176.560 174.600 0.032 0.000 1.030 65 S CA 1.806 60.023 58.200 0.028 0.000 0.999 65 S CB -0.417 62.798 63.200 0.026 0.000 0.844 65 S HN 0.649 nan 8.310 nan 0.000 0.459 66 N N 1.191 119.906 118.700 0.024 0.000 2.142 66 N HA -0.028 4.713 4.740 0.000 0.000 0.186 66 N C 1.675 177.202 175.510 0.027 0.000 1.023 66 N CA 1.170 54.234 53.050 0.023 0.000 0.852 66 N CB -0.401 38.095 38.487 0.016 0.000 0.998 66 N HN 0.464 nan 8.380 nan 0.000 0.424 67 E N 0.109 120.323 120.200 0.022 0.000 2.170 67 E HA 0.111 4.461 4.350 0.000 0.000 0.191 67 E C 1.869 178.483 176.600 0.024 0.000 0.981 67 E CA 0.438 56.850 56.400 0.021 0.000 0.830 67 E CB 0.342 30.049 29.700 0.012 0.000 0.775 67 E HN 0.449 nan 8.360 nan 0.000 0.470 68 I N -0.601 119.985 120.570 0.026 0.000 3.718 68 I HA -0.036 4.135 4.170 0.000 0.000 0.297 68 I C 1.932 178.074 176.117 0.042 0.000 1.220 68 I CA 0.223 61.537 61.300 0.024 0.000 1.381 68 I CB 0.401 38.407 38.000 0.009 0.000 1.238 68 I HN -0.152 nan 8.210 nan 0.000 0.448 69 V N 0.678 120.626 119.914 0.056 0.000 2.599 69 V HA 0.008 4.128 4.120 0.000 0.000 0.245 69 V C 1.463 177.657 176.094 0.167 0.000 1.046 69 V CA 0.433 62.786 62.300 0.089 0.000 1.065 69 V CB -0.521 31.345 31.823 0.073 0.000 0.703 69 V HN 0.293 nan 8.190 nan 0.000 0.464 70 R N 1.307 121.884 120.500 0.129 0.000 2.522 70 R HA 0.204 4.544 4.340 0.000 0.000 0.284 70 R C -0.817 175.617 176.300 0.222 0.000 1.032 70 R CA 0.191 56.369 56.100 0.130 0.000 1.049 70 R CB 0.160 30.494 30.300 0.058 0.000 0.956 70 R HN 0.409 nan 8.270 nan 0.000 0.422 71 F N 2.557 122.510 119.950 0.005 0.000 2.654 71 F HA 0.545 5.072 4.527 0.000 0.000 0.308 71 F C -2.834 172.969 175.800 0.005 0.000 1.108 71 F CA -2.864 55.139 58.000 0.005 0.000 0.957 71 F CB 0.756 39.759 39.000 0.006 0.000 1.309 71 F HN 0.396 nan 8.300 nan 0.000 0.446 72 P HA 0.250 nan 4.420 nan 0.000 0.271 72 P C 0.561 177.686 177.300 -0.293 0.000 1.233 72 P CA -0.069 62.946 63.100 -0.140 0.000 0.764 72 P CB 1.195 32.906 31.700 0.018 0.000 0.825 73 T N 1.240 115.546 114.554 -0.412 0.000 2.822 73 T HA -0.217 4.134 4.350 0.000 0.000 0.270 73 T C 1.135 175.803 174.700 -0.052 0.000 1.064 73 T CA 1.994 63.886 62.100 -0.346 0.000 1.131 73 T CB -0.672 68.052 68.868 -0.239 0.000 0.858 73 T HN 0.654 nan 8.240 nan 0.000 0.483 74 D N 0.812 121.205 120.400 -0.012 0.000 2.350 74 D HA -0.105 4.535 4.640 0.000 0.000 0.216 74 D C 1.941 178.301 176.300 0.100 0.000 0.968 74 D CA 0.523 54.547 54.000 0.040 0.000 0.894 74 D CB -0.214 40.600 40.800 0.022 0.000 0.909 74 D HN 0.195 nan 8.370 nan 0.000 0.520 75 Q N 0.002 119.913 119.800 0.184 0.000 2.425 75 Q HA 0.148 4.488 4.340 0.000 0.000 0.204 75 Q C 0.737 176.888 176.000 0.251 0.000 0.933 75 Q CA -0.183 55.753 55.803 0.220 0.000 0.939 75 Q CB 0.151 29.059 28.738 0.284 0.000 1.044 75 Q HN 0.492 nan 8.270 nan 0.000 0.513 76 L N 2.119 123.553 121.223 0.353 0.000 2.578 76 L HA -0.042 4.298 4.340 0.000 0.000 0.279 76 L C -0.508 176.435 176.870 0.123 0.000 1.227 76 L CA 0.694 55.710 54.840 0.294 0.000 0.900 76 L CB 0.534 42.759 42.059 0.277 0.000 1.144 76 L HN -0.064 nan 8.230 nan 0.000 0.496 77 T N 6.171 120.762 114.554 0.062 0.000 2.770 77 T HA 0.414 4.764 4.350 0.000 0.000 0.297 77 T C -2.226 172.493 174.700 0.032 0.000 0.997 77 T CA -0.911 61.206 62.100 0.028 0.000 0.949 77 T CB 0.994 69.856 68.868 -0.010 0.000 0.941 77 T HN 0.469 nan 8.240 nan 0.000 0.457 78 P HA 0.219 nan 4.420 nan 0.000 0.276 78 P C -0.413 176.899 177.300 0.019 0.000 1.235 78 P CA -0.558 62.562 63.100 0.034 0.000 0.772 78 P CB 0.473 32.191 31.700 0.030 0.000 0.871 79 D N 2.305 122.717 120.400 0.021 0.000 2.346 79 D HA -0.023 4.617 4.640 0.000 0.000 0.260 79 D C 0.811 177.105 176.300 -0.010 0.000 1.252 79 D CA 0.344 54.346 54.000 0.003 0.000 0.895 79 D CB 0.690 41.496 40.800 0.009 0.000 1.097 79 D HN 0.314 nan 8.370 nan 0.000 0.489 80 Q N 2.315 122.104 119.800 -0.018 0.000 2.364 80 Q HA -0.099 4.241 4.340 0.000 0.000 0.207 80 Q C 0.458 176.435 176.000 -0.038 0.000 0.970 80 Q CA 0.907 56.697 55.803 -0.022 0.000 0.888 80 Q CB 0.363 29.090 28.738 -0.020 0.000 0.951 80 Q HN 0.572 nan 8.270 nan 0.000 0.469 81 E N -0.268 119.896 120.200 -0.060 0.000 2.624 81 E HA 0.148 4.499 4.350 0.000 0.000 0.210 81 E C -0.627 175.886 176.600 -0.146 0.000 0.997 81 E CA -0.103 56.243 56.400 -0.091 0.000 0.999 81 E CB 0.769 30.413 29.700 -0.093 0.000 1.040 81 E HN -0.060 nan 8.360 nan 0.000 0.469 82 R N 0.527 120.953 120.500 -0.122 0.000 2.604 82 R HA 0.309 4.649 4.340 0.000 0.000 0.281 82 R C -0.457 175.829 176.300 -0.023 0.000 1.020 82 R CA -0.562 55.441 56.100 -0.161 0.000 0.899 82 R CB 1.688 31.841 30.300 -0.245 0.000 1.205 82 R HN 0.118 nan 8.270 nan 0.000 0.450 83 S N 1.026 116.738 115.700 0.020 0.000 2.669 83 S HA 0.214 4.684 4.470 0.000 0.000 0.270 83 S C 1.039 175.721 174.600 0.137 0.000 1.225 83 S CA -0.705 57.535 58.200 0.067 0.000 0.991 83 S CB 0.995 64.228 63.200 0.056 0.000 0.987 83 S HN 0.491 nan 8.310 nan 0.000 0.552 84 L N 0.581 121.868 121.223 0.107 0.000 2.362 84 L HA 0.165 4.505 4.340 0.000 0.000 0.219 84 L C 2.114 179.062 176.870 0.129 0.000 1.134 84 L CA 1.410 56.317 54.840 0.113 0.000 0.807 84 L CB -1.236 40.868 42.059 0.076 0.000 0.927 84 L HN 0.916 nan 8.230 nan 0.000 0.447 85 M N -1.929 117.754 119.600 0.139 0.000 2.296 85 M HA -0.174 4.307 4.480 0.000 0.000 0.265 85 M C 1.910 178.345 176.300 0.225 0.000 1.064 85 M CA 1.376 56.769 55.300 0.155 0.000 1.109 85 M CB -0.637 32.038 32.600 0.125 0.000 1.396 85 M HN 0.287 nan 8.290 nan 0.000 0.430 86 F N 0.232 120.225 119.950 0.072 0.000 2.126 86 F HA -0.241 4.286 4.527 0.000 0.000 0.299 86 F C 2.185 178.048 175.800 0.105 0.000 1.096 86 F CA 1.912 59.961 58.000 0.083 0.000 1.255 86 F CB -0.525 38.503 39.000 0.046 0.000 0.997 86 F HN 0.254 nan 8.300 nan 0.000 0.479 87 M N 0.077 119.702 119.600 0.042 0.000 2.099 87 M HA -0.190 4.291 4.480 0.000 0.000 0.262 87 M C 2.179 178.443 176.300 -0.060 0.000 1.067 87 M CA 1.777 57.033 55.300 -0.073 0.000 1.124 87 M CB -0.911 31.701 32.600 0.019 0.000 1.353 87 M HN 0.277 nan 8.290 nan 0.000 0.410 88 Q N -0.008 119.803 119.800 0.019 0.000 2.084 88 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 88 Q C 1.856 177.857 176.000 0.002 0.000 0.978 88 Q CA 2.182 57.989 55.803 0.007 0.000 0.844 88 Q CB -0.925 27.843 28.738 0.050 0.000 0.898 88 Q HN 0.714 nan 8.270 nan 0.000 0.426 89 W N 0.096 121.346 121.300 -0.083 0.000 2.374 89 W HA -0.078 4.582 4.660 0.000 0.000 0.288 89 W C 1.553 177.996 176.519 -0.127 0.000 1.218 89 W CA 1.512 58.810 57.345 -0.079 0.000 1.245 89 W CB -0.420 29.019 29.460 -0.035 0.000 1.126 89 W HN 0.297 nan 8.180 nan 0.000 0.545 90 G N 0.447 109.199 108.800 -0.081 0.000 2.421 90 G HA2 -0.368 3.593 3.960 0.000 0.000 0.216 90 G HA3 -0.368 3.593 3.960 0.000 0.000 0.216 90 G C 1.434 176.186 174.900 -0.247 0.000 1.171 90 G CA 1.168 46.159 45.100 -0.182 0.000 0.775 90 G HN 0.409 nan 8.290 nan 0.000 0.543 91 Q N -0.554 119.086 119.800 -0.266 0.000 2.119 91 Q HA -0.044 4.296 4.340 0.000 0.000 0.201 91 Q C 2.472 178.108 176.000 -0.607 0.000 0.972 91 Q CA 1.115 56.684 55.803 -0.389 0.000 0.847 91 Q CB -0.193 28.335 28.738 -0.350 0.000 0.903 91 Q HN 0.407 nan 8.270 nan 0.000 0.433 92 L N 0.582 121.499 121.223 -0.511 0.000 2.017 92 L HA -0.167 4.173 4.340 0.000 0.000 0.208 92 L C 2.164 178.740 176.870 -0.490 0.000 1.073 92 L CA 1.447 55.977 54.840 -0.516 0.000 0.745 92 L CB -0.642 41.082 42.059 -0.558 0.000 0.894 92 L HN 0.370 nan 8.230 nan 0.000 0.432 93 L N -0.337 120.531 121.223 -0.592 0.000 2.056 93 L HA -0.209 4.131 4.340 0.000 0.000 0.207 93 L C 2.263 179.027 176.870 -0.176 0.000 1.078 93 L CA 2.135 56.725 54.840 -0.416 0.000 0.749 93 L CB -1.126 40.709 42.059 -0.373 0.000 0.901 93 L HN 0.522 nan 8.230 nan 0.000 0.433 94 D N -0.979 119.332 120.400 -0.149 0.000 2.123 94 D HA -0.281 4.359 4.640 0.000 0.000 0.196 94 D C 1.593 177.978 176.300 0.143 0.000 0.992 94 D CA 1.600 55.601 54.000 0.002 0.000 0.833 94 D CB -0.166 40.641 40.800 0.012 0.000 0.954 94 D HN 0.674 nan 8.370 nan 0.000 0.455 95 H N -0.835 118.183 119.070 -0.087 0.000 2.563 95 H HA -0.044 4.513 4.556 0.000 0.000 0.272 95 H C 0.926 176.211 175.328 -0.072 0.000 1.005 95 H CA 0.200 56.206 56.048 -0.070 0.000 1.171 95 H CB 0.486 30.185 29.762 -0.105 0.000 1.351 95 H HN 0.133 nan 8.280 nan 0.000 0.602 96 D N 0.025 120.445 120.400 0.033 0.000 2.388 96 D HA 0.001 4.641 4.640 0.000 0.000 0.208 96 D C 1.873 178.190 176.300 0.029 0.000 1.035 96 D CA 0.171 54.170 54.000 -0.001 0.000 0.875 96 D CB 0.511 41.281 40.800 -0.051 0.000 0.984 96 D HN 0.305 nan 8.370 nan 0.000 0.508 97 L N 0.129 121.381 121.223 0.047 0.000 2.200 97 L HA 0.211 4.551 4.340 0.000 0.000 0.200 97 L C 0.403 177.335 176.870 0.104 0.000 1.072 97 L CA 0.623 55.503 54.840 0.066 0.000 0.787 97 L CB -0.021 42.072 42.059 0.056 0.000 0.957 97 L HN 0.019 nan 8.230 nan 0.000 0.459 98 D N -1.585 118.895 120.400 0.135 0.000 2.736 98 D HA 0.316 4.956 4.640 0.000 0.000 0.223 98 D C -1.576 174.869 176.300 0.241 0.000 1.231 98 D CA -0.388 53.729 54.000 0.194 0.000 0.818 98 D CB 2.996 43.950 40.800 0.257 0.000 1.587 98 D HN -0.168 nan 8.370 nan 0.000 0.463 99 F N 0.847 120.828 119.950 0.053 0.000 2.653 99 F HA 0.323 4.850 4.527 0.000 0.000 0.327 99 F C -1.304 174.523 175.800 0.044 0.000 1.195 99 F CA -0.327 57.675 58.000 0.002 0.000 0.993 99 F CB 2.124 41.081 39.000 -0.071 0.000 1.259 99 F HN 0.227 nan 8.300 nan 0.000 0.478 100 T N 7.860 122.091 114.554 -0.538 0.000 2.811 100 T HA 0.352 4.702 4.350 0.000 0.000 0.309 100 T C -2.414 171.827 174.700 -0.766 0.000 1.005 100 T CA -1.055 60.805 62.100 -0.401 0.000 0.955 100 T CB 0.502 69.343 68.868 -0.046 0.000 0.970 100 T HN 0.355 nan 8.240 nan 0.000 0.496 101 P HA 0.291 nan 4.420 nan 0.000 0.269 101 P C -0.374 176.790 177.300 -0.227 0.000 1.215 101 P CA -0.239 62.586 63.100 -0.458 0.000 0.780 101 P CB 1.265 32.841 31.700 -0.207 0.000 0.898 102 E N 0.872 120.995 120.200 -0.127 0.000 2.416 102 E HA 0.451 4.801 4.350 0.000 0.000 0.273 102 E C -2.116 174.475 176.600 -0.015 0.000 0.935 102 E CA -1.707 54.659 56.400 -0.057 0.000 0.784 102 E CB 1.076 30.755 29.700 -0.034 0.000 1.301 102 E HN 0.492 nan 8.360 nan 0.000 0.454 103 P HA 0.288 nan 4.420 nan 0.000 0.274 103 P C -0.971 176.339 177.300 0.016 0.000 1.231 103 P CA -0.378 62.725 63.100 0.005 0.000 0.790 103 P CB 0.965 32.668 31.700 0.004 0.000 0.951 104 A N 0.000 122.831 122.820 0.019 0.000 2.254 104 A HA 0.000 4.320 4.320 0.000 0.000 0.244 104 A CA 0.000 52.050 52.037 0.022 0.000 0.836 104 A CB 0.000 19.013 19.000 0.021 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486