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 1d7w_1_A 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 0.004 0.000 1.270 1 c CA 0.000 56.332 56.329 0.005 0.000 1.963 1 c CB 0.000 42.514 42.510 0.006 0.000 2.134 2 P HA 0.031 nan 4.420 nan 0.000 0.265 2 P C 0.776 178.075 177.300 -0.001 0.000 1.167 2 P CA 0.524 63.626 63.100 0.003 0.000 0.760 2 P CB 0.659 32.362 31.700 0.005 0.000 0.783 3 E N 1.898 122.097 120.200 -0.003 0.000 2.035 3 E HA -0.228 4.146 4.350 0.040 0.000 0.204 3 E C 0.557 177.152 176.600 -0.010 0.000 1.025 3 E CA 1.598 57.995 56.400 -0.005 0.000 0.835 3 E CB 0.090 29.787 29.700 -0.005 0.000 0.764 3 E HN 0.579 nan 8.360 nan 0.000 0.457 4 Q N -0.031 119.760 119.800 -0.015 0.000 2.397 4 Q HA 0.260 4.623 4.340 0.040 0.000 0.275 4 Q C -1.915 174.064 176.000 -0.035 0.000 1.090 4 Q CA -0.792 54.995 55.803 -0.026 0.000 0.809 4 Q CB 1.613 30.334 28.738 -0.029 0.000 1.362 4 Q HN 0.263 nan 8.270 nan 0.000 0.431 5 D N 1.812 122.179 120.400 -0.055 0.000 2.661 5 D HA 0.259 4.922 4.640 0.040 0.000 0.228 5 D C -0.469 175.733 176.300 -0.163 0.000 1.210 5 D CA -0.599 53.354 54.000 -0.079 0.000 0.826 5 D CB 1.622 42.400 40.800 -0.036 0.000 1.542 5 D HN 0.541 nan 8.370 nan 0.000 0.447 6 K N -0.421 119.791 120.400 -0.314 0.000 2.348 6 K HA 0.129 4.472 4.320 0.040 0.000 0.194 6 K C -0.393 175.746 176.600 -0.769 0.000 1.052 6 K CA 0.424 56.338 56.287 -0.622 0.000 1.004 6 K CB 0.377 32.298 32.500 -0.964 0.000 0.873 6 K HN 0.333 nan 8.250 nan 0.000 0.523 7 Y N 0.637 120.943 120.300 0.010 0.000 2.545 7 Y HA 0.376 4.950 4.550 0.039 0.000 0.348 7 Y C -0.097 175.809 175.900 0.011 0.000 1.002 7 Y CA -1.606 56.500 58.100 0.011 0.000 1.039 7 Y CB 0.915 39.381 38.460 0.010 0.000 1.271 7 Y HN -0.282 nan 8.280 nan 0.000 0.467 8 R N 0.468 121.073 120.500 0.175 0.000 2.679 8 R HA 0.244 4.607 4.340 0.040 0.000 0.268 8 R C 0.312 176.670 176.300 0.097 0.000 1.044 8 R CA 0.011 56.172 56.100 0.102 0.000 1.105 8 R CB 0.167 30.517 30.300 0.083 0.000 0.989 8 R HN 0.812 nan 8.270 nan 0.000 0.447 9 T N -0.908 113.684 114.554 0.063 0.000 2.766 9 T HA 0.098 4.471 4.350 0.040 0.000 0.295 9 T C 1.597 176.318 174.700 0.036 0.000 1.024 9 T CA -0.806 61.323 62.100 0.049 0.000 1.018 9 T CB 0.585 69.473 68.868 0.033 0.000 1.002 9 T HN 0.325 nan 8.240 nan 0.000 0.532 10 I N 1.557 122.142 120.570 0.024 0.000 2.286 10 I HA -0.104 4.090 4.170 0.040 0.000 0.245 10 I C 2.848 178.971 176.117 0.010 0.000 1.104 10 I CA 1.920 63.228 61.300 0.013 0.000 1.397 10 I CB -1.660 36.342 38.000 0.004 0.000 1.072 10 I HN 0.961 nan 8.210 nan 0.000 0.417 11 T N -1.982 112.578 114.554 0.009 0.000 3.085 11 T HA 0.173 4.547 4.350 0.040 0.000 0.263 11 T C 1.636 176.340 174.700 0.007 0.000 1.127 11 T CA 0.817 62.919 62.100 0.004 0.000 1.103 11 T CB 0.118 68.986 68.868 0.000 0.000 0.921 11 T HN 0.491 nan 8.240 nan 0.000 0.510 12 G N 1.036 109.845 108.800 0.015 0.000 2.225 12 G HA2 -0.302 3.681 3.960 0.040 0.000 0.254 12 G HA3 -0.302 3.681 3.960 0.040 0.000 0.254 12 G C 0.066 174.976 174.900 0.016 0.000 0.988 12 G CA 0.156 45.267 45.100 0.018 0.000 0.625 12 G HN 0.806 nan 8.290 nan 0.000 0.527 13 M N 0.996 120.603 119.600 0.012 0.000 2.248 13 M HA 0.427 4.930 4.480 0.040 0.000 0.343 13 M C 1.517 177.825 176.300 0.014 0.000 1.243 13 M CA 1.226 56.532 55.300 0.010 0.000 1.025 13 M CB -0.180 32.425 32.600 0.007 0.000 1.759 13 M HN 1.084 nan 8.290 nan 0.000 0.452 14 c N 2.795 121.403 118.600 0.013 0.000 4.784 14 c HA -0.203 4.390 4.570 0.040 0.000 0.261 14 c C 2.100 176.199 174.090 0.016 0.000 1.492 14 c CA 0.732 57.069 56.329 0.013 0.000 1.622 14 c CB -3.298 39.219 42.510 0.013 0.000 1.855 14 c HN 1.058 nan 8.230 nan 0.000 0.662 15 N N 1.747 120.458 118.700 0.019 0.000 2.069 15 N HA -0.131 4.632 4.740 0.040 0.000 0.191 15 N C 0.448 175.970 175.510 0.020 0.000 1.031 15 N CA 1.523 54.586 53.050 0.022 0.000 0.852 15 N CB -0.176 38.328 38.487 0.027 0.000 1.018 15 N HN 0.822 nan 8.380 nan 0.000 0.423 16 N N 0.624 119.336 118.700 0.020 0.000 2.439 16 N HA 0.066 4.830 4.740 0.040 0.000 0.249 16 N C 0.495 176.014 175.510 0.015 0.000 1.003 16 N CA -0.224 52.837 53.050 0.020 0.000 0.942 16 N CB 1.005 39.506 38.487 0.024 0.000 1.115 16 N HN 0.021 nan 8.380 nan 0.000 0.505 17 R N 2.559 123.067 120.500 0.013 0.000 2.081 17 R HA 0.021 4.385 4.340 0.040 0.000 0.235 17 R C 1.865 178.171 176.300 0.010 0.000 1.131 17 R CA 1.575 57.681 56.100 0.010 0.000 0.960 17 R CB -0.052 30.252 30.300 0.007 0.000 0.856 17 R HN 0.586 nan 8.270 nan 0.000 0.436 18 R N -1.236 119.271 120.500 0.011 0.000 2.115 18 R HA 0.085 4.448 4.340 0.040 0.000 0.226 18 R C 0.365 176.672 176.300 0.012 0.000 1.100 18 R CA 1.062 57.168 56.100 0.011 0.000 0.980 18 R CB 0.099 30.406 30.300 0.012 0.000 0.875 18 R HN -0.039 nan 8.270 nan 0.000 0.445 19 S N 0.513 116.222 115.700 0.014 0.000 2.216 19 S HA 0.234 4.728 4.470 0.040 0.000 0.156 19 S C -2.099 172.510 174.600 0.014 0.000 1.665 19 S CA -1.417 56.792 58.200 0.015 0.000 1.262 19 S CB 1.101 64.313 63.200 0.020 0.000 1.207 19 S HN -0.001 nan 8.310 nan 0.000 0.427 20 P HA -0.068 nan 4.420 nan 0.000 0.234 20 P C 1.167 178.471 177.300 0.007 0.000 1.162 20 P CA 0.937 64.042 63.100 0.010 0.000 0.759 20 P CB -0.359 31.346 31.700 0.008 0.000 0.813 21 T N -3.816 110.741 114.554 0.005 0.000 3.044 21 T HA 0.134 4.507 4.350 0.040 0.000 0.250 21 T C 0.917 175.618 174.700 0.001 0.000 1.081 21 T CA -0.196 61.903 62.100 -0.001 0.000 1.040 21 T CB -0.687 68.177 68.868 -0.007 0.000 0.962 21 T HN -0.032 nan 8.240 nan 0.000 0.506 22 L N 2.184 123.414 121.223 0.011 0.000 2.534 22 L HA 0.430 4.794 4.340 0.040 0.000 0.271 22 L C 1.709 178.592 176.870 0.021 0.000 1.178 22 L CA 0.842 55.694 54.840 0.020 0.000 0.907 22 L CB -0.149 41.930 42.059 0.033 0.000 1.164 22 L HN 0.561 nan 8.230 nan 0.000 0.482 23 G N 2.084 110.894 108.800 0.017 0.000 2.199 23 G HA2 -0.271 3.712 3.960 0.040 0.000 0.254 23 G HA3 -0.271 3.712 3.960 0.040 0.000 0.254 23 G C 0.438 175.341 174.900 0.006 0.000 0.982 23 G CA 0.034 45.146 45.100 0.020 0.000 0.632 23 G HN 0.943 nan 8.290 nan 0.000 0.529 24 A N 0.413 123.230 122.820 -0.004 0.000 2.366 24 A HA 0.730 5.074 4.320 0.040 0.000 0.249 24 A C 1.112 178.677 177.584 -0.032 0.000 1.084 24 A CA 0.984 53.014 52.037 -0.011 0.000 0.794 24 A CB 0.337 19.331 19.000 -0.010 0.000 1.034 24 A HN 1.978 nan 8.150 nan 0.000 0.491 25 S N 1.285 116.969 115.700 -0.028 0.000 2.593 25 S HA 0.266 4.760 4.470 0.040 0.000 0.269 25 S C 0.262 174.828 174.600 -0.058 0.000 1.334 25 S CA -0.067 58.109 58.200 -0.040 0.000 1.015 25 S CB 0.197 63.386 63.200 -0.018 0.000 0.912 25 S HN 0.833 nan 8.310 nan 0.000 0.541 26 N N 0.801 119.453 118.700 -0.081 0.000 2.740 26 N HA -0.124 4.640 4.740 0.040 0.000 0.248 26 N C -0.943 174.505 175.510 -0.103 0.000 1.062 26 N CA 0.747 53.745 53.050 -0.088 0.000 0.704 26 N CB -0.882 37.576 38.487 -0.049 0.000 0.968 26 N HN 0.605 nan 8.380 nan 0.000 0.547 27 R N -0.269 120.140 120.500 -0.152 0.000 2.807 27 R HA 0.720 5.084 4.340 0.040 0.000 0.276 27 R C 0.102 176.263 176.300 -0.232 0.000 0.979 27 R CA -0.567 55.447 56.100 -0.143 0.000 0.928 27 R CB 1.183 31.421 30.300 -0.103 0.000 1.191 27 R HN 0.172 nan 8.270 nan 0.000 0.471 28 A N 1.978 124.701 122.820 -0.161 0.000 2.445 28 A HA 0.362 4.706 4.320 0.040 0.000 0.242 28 A C -0.214 177.270 177.584 -0.167 0.000 1.075 28 A CA -0.094 51.846 52.037 -0.161 0.000 0.777 28 A CB -0.140 18.836 19.000 -0.040 0.000 1.013 28 A HN 0.510 nan 8.150 nan 0.000 0.493 29 F N 0.711 120.631 119.950 -0.050 0.000 2.539 29 F HA 0.240 4.792 4.527 0.041 0.000 0.340 29 F C 1.021 176.778 175.800 -0.072 0.000 1.185 29 F CA 0.577 58.531 58.000 -0.077 0.000 1.333 29 F CB 0.595 39.529 39.000 -0.110 0.000 1.152 29 F HN 0.364 nan 8.300 nan 0.000 0.602 30 V N 4.136 124.121 119.914 0.119 0.000 2.649 30 V HA 0.328 4.472 4.120 0.040 0.000 0.292 30 V C -0.114 175.957 176.094 -0.037 0.000 1.055 30 V CA -0.768 61.561 62.300 0.048 0.000 1.023 30 V CB 0.917 32.785 31.823 0.074 0.000 0.992 30 V HN 0.530 nan 8.190 nan 0.000 0.480 31 R N 5.435 125.953 120.500 0.030 0.000 2.229 31 R HA 0.187 4.551 4.340 0.040 0.000 0.332 31 R C 0.024 176.421 176.300 0.161 0.000 0.989 31 R CA -0.297 55.817 56.100 0.023 0.000 0.842 31 R CB 1.048 31.382 30.300 0.058 0.000 1.119 31 R HN 0.854 nan 8.270 nan 0.000 0.456 32 W N 2.283 123.593 121.300 0.016 0.000 2.658 32 W HA 0.178 4.861 4.660 0.039 0.000 0.263 32 W C 0.386 176.907 176.519 0.004 0.000 1.274 32 W CA 0.199 57.550 57.345 0.010 0.000 1.343 32 W CB 0.050 29.512 29.460 0.004 0.000 1.106 32 W HN 0.267 nan 8.180 nan 0.000 0.615 33 L N -0.049 121.293 121.223 0.197 0.000 2.409 33 L HA 0.360 4.724 4.340 0.040 0.000 0.262 33 L C -2.168 174.740 176.870 0.064 0.000 0.992 33 L CA -2.057 52.851 54.840 0.112 0.000 0.817 33 L CB 2.052 44.163 42.059 0.087 0.000 1.350 33 L HN -0.502 nan 8.230 nan 0.000 0.411 34 P HA 0.115 nan 4.420 nan 0.000 0.266 34 P C -0.632 176.669 177.300 0.002 0.000 1.195 34 P CA -0.171 62.953 63.100 0.041 0.000 0.768 34 P CB 0.650 32.379 31.700 0.048 0.000 0.838 35 A N 2.987 125.796 122.820 -0.018 0.000 2.425 35 A HA 0.140 4.484 4.320 0.040 0.000 0.242 35 A C 0.098 177.580 177.584 -0.170 0.000 1.077 35 A CA -0.074 51.871 52.037 -0.153 0.000 0.781 35 A CB -0.009 18.876 19.000 -0.192 0.000 1.020 35 A HN 0.579 nan 8.150 nan 0.000 0.494 36 E N 0.918 120.934 120.200 -0.308 0.000 2.255 36 E HA 0.399 4.773 4.350 0.040 0.000 0.245 36 E C -1.764 174.672 176.600 -0.273 0.000 0.909 36 E CA -0.019 56.302 56.400 -0.131 0.000 0.747 36 E CB 1.042 30.762 29.700 0.033 0.000 1.215 36 E HN 0.613 nan 8.360 nan 0.000 0.424 37 Y N 0.520 120.757 120.300 -0.105 0.000 2.528 37 Y HA 0.124 4.696 4.550 0.036 0.000 0.335 37 Y C 1.636 177.163 175.900 -0.621 0.000 1.093 37 Y CA -0.878 57.003 58.100 -0.365 0.000 1.134 37 Y CB 1.247 39.508 38.460 -0.331 0.000 1.253 37 Y HN 0.451 nan 8.280 nan 0.000 0.478 38 E N 0.601 120.371 120.200 -0.717 0.000 2.085 38 E HA -0.245 4.128 4.350 0.040 0.000 0.194 38 E C 0.509 176.930 176.600 -0.298 0.000 0.994 38 E CA 2.001 57.966 56.400 -0.725 0.000 0.801 38 E CB 0.090 29.507 29.700 -0.471 0.000 0.743 38 E HN 0.847 nan 8.360 nan 0.000 0.453 39 D N -2.127 118.078 120.400 -0.324 0.000 2.340 39 D HA 0.110 4.774 4.640 0.040 0.000 0.217 39 D C 1.190 177.417 176.300 -0.122 0.000 1.081 39 D CA 0.683 54.528 54.000 -0.257 0.000 0.842 39 D CB 0.540 41.034 40.800 -0.509 0.000 0.934 39 D HN 0.340 nan 8.370 nan 0.000 0.511 40 G N 0.586 109.348 108.800 -0.063 0.000 2.253 40 G HA2 -0.346 3.638 3.960 0.040 0.000 0.251 40 G HA3 -0.346 3.638 3.960 0.040 0.000 0.251 40 G C 0.576 175.626 174.900 0.250 0.000 0.998 40 G CA 0.498 45.677 45.100 0.132 0.000 0.621 40 G HN 0.542 nan 8.290 nan 0.000 0.524 41 F N -2.560 117.399 119.950 0.016 0.000 2.975 41 F HA 0.694 5.249 4.527 0.046 0.000 0.366 41 F C 1.156 176.631 175.800 -0.541 0.000 1.071 41 F CA 0.824 58.778 58.000 -0.078 0.000 1.102 41 F CB 0.067 39.014 39.000 -0.088 0.000 1.176 41 F HN 0.379 nan 8.300 nan 0.000 0.545 42 S N -0.243 114.663 115.700 -1.324 0.000 3.352 42 S HA 0.384 4.878 4.470 0.040 0.000 0.242 42 S C -0.141 173.788 174.600 -1.118 0.000 1.075 42 S CA -0.174 57.237 58.200 -1.316 0.000 1.026 42 S CB -0.540 62.170 63.200 -0.816 0.000 1.009 42 S HN 0.116 nan 8.310 nan 0.000 0.429 43 L N 4.626 125.309 121.223 -0.900 0.000 2.410 43 L HA 0.373 4.737 4.340 0.040 0.000 0.273 43 L C -2.217 174.452 176.870 -0.336 0.000 1.144 43 L CA -1.642 52.760 54.840 -0.730 0.000 0.863 43 L CB 0.531 42.129 42.059 -0.768 0.000 1.140 43 L HN 0.311 nan 8.230 nan 0.000 0.463 44 P HA 0.002 nan 4.420 nan 0.000 0.275 44 P C -0.950 176.373 177.300 0.038 0.000 1.228 44 P CA -0.271 62.870 63.100 0.067 0.000 0.786 44 P CB 0.464 32.260 31.700 0.160 0.000 0.927 45 Y N 0.719 121.092 120.300 0.121 0.000 2.620 45 Y HA 0.237 4.807 4.550 0.034 0.000 0.330 45 Y C 2.046 178.020 175.900 0.123 0.000 1.186 45 Y CA 1.969 60.130 58.100 0.103 0.000 1.467 45 Y CB -0.054 38.441 38.460 0.058 0.000 1.262 45 Y HN 0.806 nan 8.280 nan 0.000 0.550 46 G N 2.483 111.461 108.800 0.297 0.000 2.195 46 G HA2 -0.268 3.715 3.960 0.040 0.000 0.224 46 G HA3 -0.268 3.715 3.960 0.040 0.000 0.224 46 G C 0.924 175.930 174.900 0.177 0.000 0.990 46 G CA 0.186 45.404 45.100 0.196 0.000 0.639 46 G HN 0.792 nan 8.290 nan 0.000 0.514 47 W N 1.632 122.946 121.300 0.024 0.000 2.441 47 W HA 0.179 4.860 4.660 0.035 0.000 0.302 47 W C 0.059 176.576 176.519 -0.005 0.000 1.191 47 W CA 1.889 59.230 57.345 -0.007 0.000 1.327 47 W CB -0.013 29.419 29.460 -0.047 0.000 1.128 47 W HN 0.181 nan 8.180 nan 0.000 0.522 48 T N 2.960 117.663 114.554 0.248 0.000 2.749 48 T HA 0.280 4.653 4.350 0.040 0.000 0.287 48 T C -2.508 172.240 174.700 0.080 0.000 0.970 48 T CA -1.122 61.067 62.100 0.147 0.000 0.980 48 T CB 1.517 70.493 68.868 0.180 0.000 0.924 48 T HN -0.222 nan 8.240 nan 0.000 0.456 49 P HA 0.231 nan 4.420 nan 0.000 0.264 49 P C 1.104 178.427 177.300 0.038 0.000 1.193 49 P CA 0.865 63.977 63.100 0.020 0.000 0.763 49 P CB 0.309 32.005 31.700 -0.006 0.000 0.810 50 G N 1.504 110.329 108.800 0.042 0.000 2.199 50 G HA2 -0.221 3.763 3.960 0.040 0.000 0.254 50 G HA3 -0.221 3.763 3.960 0.040 0.000 0.254 50 G C 0.076 175.012 174.900 0.059 0.000 0.982 50 G CA -0.163 44.961 45.100 0.041 0.000 0.632 50 G HN 0.530 nan 8.290 nan 0.000 0.529 51 V N 1.711 121.677 119.914 0.087 0.000 2.389 51 V HA 0.477 4.620 4.120 0.040 0.000 0.264 51 V C 0.677 176.859 176.094 0.147 0.000 1.049 51 V CA -0.309 62.062 62.300 0.120 0.000 0.932 51 V CB 1.229 33.138 31.823 0.144 0.000 1.011 51 V HN 0.296 nan 8.190 nan 0.000 0.475 52 K N 3.637 124.102 120.400 0.110 0.000 2.126 52 K HA 0.434 4.778 4.320 0.040 0.000 0.257 52 K C 0.160 176.806 176.600 0.076 0.000 1.007 52 K CA -0.359 55.974 56.287 0.076 0.000 0.928 52 K CB 0.593 33.103 32.500 0.016 0.000 1.013 52 K HN 0.566 nan 8.250 nan 0.000 0.473 53 R N 2.249 122.719 120.500 -0.050 0.000 2.246 53 R HA 0.135 4.499 4.340 0.040 0.000 0.332 53 R C -0.660 175.575 176.300 -0.108 0.000 0.974 53 R CA 0.010 55.928 56.100 -0.303 0.000 0.837 53 R CB -0.079 29.785 30.300 -0.727 0.000 1.145 53 R HN 0.885 nan 8.270 nan 0.000 0.467 54 N N 3.193 121.860 118.700 -0.055 0.000 2.714 54 N HA -0.258 4.506 4.740 0.040 0.000 0.252 54 N C 0.447 175.999 175.510 0.069 0.000 1.014 54 N CA 0.764 53.825 53.050 0.020 0.000 0.735 54 N CB -0.571 37.926 38.487 0.016 0.000 0.924 54 N HN 1.096 nan 8.380 nan 0.000 0.540 55 G N -1.722 107.054 108.800 -0.040 0.000 2.195 55 G HA2 -0.285 3.699 3.960 0.040 0.000 0.246 55 G HA3 -0.285 3.699 3.960 0.040 0.000 0.246 55 G C -0.060 174.495 174.900 -0.575 0.000 0.984 55 G CA 0.422 45.358 45.100 -0.273 0.000 0.633 55 G HN 0.397 nan 8.290 nan 0.000 0.525 56 F N 1.715 121.642 119.950 -0.039 0.000 2.588 56 F HA 0.639 5.171 4.527 0.009 0.000 0.314 56 F C -2.016 173.765 175.800 -0.032 0.000 1.069 56 F CA -2.320 55.661 58.000 -0.033 0.000 0.931 56 F CB 2.170 41.146 39.000 -0.040 0.000 1.260 56 F HN -0.174 nan 8.300 nan 0.000 0.465 57 P HA 0.070 nan 4.420 nan 0.000 0.271 57 P C -0.603 176.750 177.300 0.088 0.000 1.218 57 P CA -0.085 63.072 63.100 0.096 0.000 0.780 57 P CB 1.055 32.802 31.700 0.078 0.000 0.901 58 V N 2.590 122.547 119.914 0.071 0.000 2.446 58 V HA 0.152 4.295 4.120 0.040 0.000 0.276 58 V C 1.144 177.268 176.094 0.051 0.000 1.030 58 V CA -0.109 62.227 62.300 0.059 0.000 1.033 58 V CB -0.152 31.736 31.823 0.107 0.000 0.993 58 V HN 0.693 nan 8.190 nan 0.000 0.477 59 A N 6.529 129.368 122.820 0.032 0.000 2.454 59 A HA 0.481 4.825 4.320 0.040 0.000 0.260 59 A C -0.176 177.424 177.584 0.027 0.000 1.106 59 A CA -0.472 51.580 52.037 0.024 0.000 0.780 59 A CB -0.108 18.896 19.000 0.006 0.000 1.044 59 A HN 0.706 nan 8.150 nan 0.000 0.498 60 L N 2.530 123.768 121.223 0.025 0.000 2.559 60 L HA 0.069 4.432 4.340 0.040 0.000 0.274 60 L C 1.795 178.677 176.870 0.020 0.000 1.205 60 L CA 1.278 56.132 54.840 0.023 0.000 0.907 60 L CB 0.008 42.077 42.059 0.016 0.000 1.153 60 L HN 0.884 nan 8.230 nan 0.000 0.490 61 A N 4.052 126.887 122.820 0.024 0.000 1.917 61 A HA -0.238 4.106 4.320 0.040 0.000 0.219 61 A C 2.295 179.890 177.584 0.017 0.000 1.182 61 A CA 1.839 53.889 52.037 0.021 0.000 0.633 61 A CB -0.374 18.641 19.000 0.025 0.000 0.819 61 A HN 0.802 nan 8.150 nan 0.000 0.448 62 R N 0.077 120.586 120.500 0.015 0.000 2.092 62 R HA 0.048 4.412 4.340 0.040 0.000 0.231 62 R C 2.126 178.433 176.300 0.012 0.000 1.119 62 R CA 1.825 57.933 56.100 0.013 0.000 0.970 62 R CB -0.915 29.390 30.300 0.009 0.000 0.864 62 R HN 0.382 nan 8.270 nan 0.000 0.440 63 A N -0.136 122.692 122.820 0.012 0.000 1.902 63 A HA -0.094 4.249 4.320 0.040 0.000 0.217 63 A C 2.303 179.894 177.584 0.012 0.000 1.181 63 A CA 1.781 53.825 52.037 0.011 0.000 0.623 63 A CB -0.772 18.235 19.000 0.011 0.000 0.818 63 A HN 0.174 nan 8.150 nan 0.000 0.443 64 V N -0.349 119.572 119.914 0.011 0.000 2.287 64 V HA -0.243 3.901 4.120 0.040 0.000 0.248 64 V C 2.818 178.922 176.094 0.016 0.000 1.053 64 V CA 2.381 64.687 62.300 0.010 0.000 1.027 64 V CB -0.971 30.856 31.823 0.006 0.000 0.646 64 V HN 0.677 nan 8.190 nan 0.000 0.447 65 S N 0.474 116.186 115.700 0.019 0.000 2.359 65 S HA -0.251 4.243 4.470 0.040 0.000 0.224 65 S C 1.935 176.554 174.600 0.031 0.000 1.035 65 S CA 2.082 60.298 58.200 0.027 0.000 1.018 65 S CB -0.499 62.715 63.200 0.024 0.000 0.876 65 S HN 0.667 nan 8.310 nan 0.000 0.448 66 N N 1.064 119.778 118.700 0.022 0.000 2.166 66 N HA -0.040 4.724 4.740 0.040 0.000 0.186 66 N C 1.623 177.148 175.510 0.026 0.000 1.019 66 N CA 1.171 54.234 53.050 0.021 0.000 0.856 66 N CB -0.389 38.106 38.487 0.014 0.000 0.993 66 N HN 0.492 nan 8.380 nan 0.000 0.426 67 E N -0.108 120.106 120.200 0.023 0.000 2.276 67 E HA 0.174 4.548 4.350 0.040 0.000 0.193 67 E C 1.874 178.489 176.600 0.025 0.000 0.983 67 E CA 0.216 56.629 56.400 0.021 0.000 0.861 67 E CB 0.463 30.170 29.700 0.013 0.000 0.817 67 E HN 0.419 nan 8.360 nan 0.000 0.485 68 I N -0.569 120.017 120.570 0.027 0.000 3.300 68 I HA -0.045 4.149 4.170 0.040 0.000 0.279 68 I C 1.962 178.107 176.117 0.046 0.000 1.172 68 I CA 0.259 61.575 61.300 0.026 0.000 1.431 68 I CB 0.339 38.347 38.000 0.013 0.000 1.240 68 I HN -0.151 nan 8.210 nan 0.000 0.453 69 V N 0.512 120.462 119.914 0.061 0.000 2.500 69 V HA 0.001 4.145 4.120 0.040 0.000 0.243 69 V C 1.457 177.657 176.094 0.177 0.000 1.039 69 V CA 0.374 62.733 62.300 0.098 0.000 1.053 69 V CB -0.543 31.328 31.823 0.081 0.000 0.695 69 V HN 0.300 nan 8.190 nan 0.000 0.463 70 R N 1.273 121.849 120.500 0.126 0.000 2.583 70 R HA 0.118 4.482 4.340 0.040 0.000 0.274 70 R C -0.718 175.715 176.300 0.223 0.000 0.998 70 R CA 0.397 56.568 56.100 0.118 0.000 1.081 70 R CB 0.068 30.398 30.300 0.050 0.000 0.940 70 R HN 0.432 nan 8.270 nan 0.000 0.413 71 F N 2.130 122.083 119.950 0.005 0.000 2.693 71 F HA 0.526 5.075 4.527 0.036 0.000 0.309 71 F C -2.834 172.970 175.800 0.006 0.000 1.129 71 F CA -2.799 55.204 58.000 0.005 0.000 0.948 71 F CB 0.638 39.641 39.000 0.006 0.000 1.315 71 F HN 0.390 nan 8.300 nan 0.000 0.447 72 P HA 0.253 nan 4.420 nan 0.000 0.270 72 P C 0.563 177.740 177.300 -0.205 0.000 1.242 72 P CA -0.037 63.010 63.100 -0.088 0.000 0.768 72 P CB 1.143 32.872 31.700 0.047 0.000 0.820 73 T N 0.987 115.341 114.554 -0.333 0.000 2.760 73 T HA -0.199 4.175 4.350 0.040 0.000 0.269 73 T C 1.150 175.823 174.700 -0.045 0.000 1.047 73 T CA 1.943 63.876 62.100 -0.277 0.000 1.139 73 T CB -0.523 68.227 68.868 -0.197 0.000 0.855 73 T HN 0.611 nan 8.240 nan 0.000 0.471 74 D N 0.611 121.006 120.400 -0.007 0.000 2.363 74 D HA -0.057 4.607 4.640 0.040 0.000 0.226 74 D C 1.744 178.097 176.300 0.088 0.000 1.020 74 D CA 0.359 54.381 54.000 0.037 0.000 0.892 74 D CB -0.259 40.553 40.800 0.020 0.000 0.900 74 D HN 0.237 nan 8.370 nan 0.000 0.531 75 Q N 0.046 119.945 119.800 0.165 0.000 2.392 75 Q HA 0.168 4.531 4.340 0.040 0.000 0.203 75 Q C 0.899 177.044 176.000 0.242 0.000 0.917 75 Q CA -0.321 55.605 55.803 0.205 0.000 0.939 75 Q CB 0.522 29.421 28.738 0.268 0.000 1.063 75 Q HN 0.430 nan 8.270 nan 0.000 0.516 76 L N 2.382 123.811 121.223 0.344 0.000 2.640 76 L HA -0.062 4.301 4.340 0.040 0.000 0.280 76 L C -0.556 176.390 176.870 0.127 0.000 1.229 76 L CA 0.747 55.768 54.840 0.302 0.000 0.919 76 L CB 0.482 42.694 42.059 0.255 0.000 1.168 76 L HN -0.054 nan 8.230 nan 0.000 0.496 77 T N 6.323 120.917 114.554 0.067 0.000 2.756 77 T HA 0.425 4.799 4.350 0.040 0.000 0.290 77 T C -2.171 172.547 174.700 0.030 0.000 0.985 77 T CA -0.926 61.191 62.100 0.028 0.000 0.955 77 T CB 1.039 69.900 68.868 -0.012 0.000 0.930 77 T HN 0.490 nan 8.240 nan 0.000 0.451 78 P HA 0.191 nan 4.420 nan 0.000 0.271 78 P C -0.429 176.878 177.300 0.013 0.000 1.216 78 P CA -0.497 62.620 63.100 0.028 0.000 0.771 78 P CB 0.474 32.188 31.700 0.025 0.000 0.864 79 D N 2.080 122.488 120.400 0.013 0.000 2.352 79 D HA 0.001 4.665 4.640 0.040 0.000 0.245 79 D C 0.807 177.094 176.300 -0.021 0.000 1.224 79 D CA 0.183 54.177 54.000 -0.010 0.000 0.879 79 D CB 0.668 41.460 40.800 -0.013 0.000 1.057 79 D HN 0.301 nan 8.370 nan 0.000 0.491 80 Q N 1.958 121.742 119.800 -0.026 0.000 2.291 80 Q HA -0.101 4.263 4.340 0.040 0.000 0.205 80 Q C 0.406 176.380 176.000 -0.044 0.000 0.970 80 Q CA 0.849 56.635 55.803 -0.028 0.000 0.876 80 Q CB 0.496 29.219 28.738 -0.024 0.000 0.935 80 Q HN 0.426 nan 8.270 nan 0.000 0.455 81 E N -0.134 120.024 120.200 -0.069 0.000 2.624 81 E HA 0.158 4.531 4.350 0.040 0.000 0.210 81 E C -0.394 176.112 176.600 -0.156 0.000 0.997 81 E CA 0.049 56.389 56.400 -0.099 0.000 0.999 81 E CB 0.711 30.349 29.700 -0.103 0.000 1.040 81 E HN 0.066 nan 8.360 nan 0.000 0.469 82 R N 0.374 120.792 120.500 -0.137 0.000 2.621 82 R HA 0.359 4.723 4.340 0.040 0.000 0.284 82 R C -0.056 176.230 176.300 -0.024 0.000 0.998 82 R CA -0.521 55.478 56.100 -0.169 0.000 0.895 82 R CB 1.673 31.784 30.300 -0.315 0.000 1.195 82 R HN 0.019 nan 8.270 nan 0.000 0.450 83 S N 1.064 116.780 115.700 0.027 0.000 2.632 83 S HA 0.188 4.682 4.470 0.040 0.000 0.271 83 S C 1.093 175.777 174.600 0.140 0.000 1.260 83 S CA -0.735 57.509 58.200 0.073 0.000 1.010 83 S CB 1.077 64.316 63.200 0.065 0.000 0.965 83 S HN 0.488 nan 8.310 nan 0.000 0.534 84 L N 0.950 122.240 121.223 0.111 0.000 2.265 84 L HA 0.061 4.425 4.340 0.040 0.000 0.215 84 L C 2.196 179.146 176.870 0.134 0.000 1.117 84 L CA 1.535 56.445 54.840 0.118 0.000 0.782 84 L CB -1.343 40.764 42.059 0.079 0.000 0.914 84 L HN 0.936 nan 8.230 nan 0.000 0.441 85 M N -1.794 117.889 119.600 0.138 0.000 2.213 85 M HA -0.234 4.269 4.480 0.040 0.000 0.263 85 M C 1.994 178.425 176.300 0.218 0.000 1.062 85 M CA 1.517 56.910 55.300 0.154 0.000 1.105 85 M CB -0.699 31.975 32.600 0.123 0.000 1.385 85 M HN 0.296 nan 8.290 nan 0.000 0.417 86 F N 0.053 120.049 119.950 0.076 0.000 2.134 86 F HA -0.236 4.315 4.527 0.039 0.000 0.299 86 F C 2.195 178.059 175.800 0.107 0.000 1.097 86 F CA 1.960 60.011 58.000 0.086 0.000 1.264 86 F CB -0.517 38.511 39.000 0.046 0.000 1.001 86 F HN 0.242 nan 8.300 nan 0.000 0.479 87 M N 0.297 119.941 119.600 0.074 0.000 2.067 87 M HA -0.231 4.273 4.480 0.040 0.000 0.260 87 M C 2.225 178.497 176.300 -0.046 0.000 1.069 87 M CA 1.956 57.234 55.300 -0.036 0.000 1.117 87 M CB -1.025 31.606 32.600 0.051 0.000 1.334 87 M HN 0.308 nan 8.290 nan 0.000 0.407 88 Q N -0.194 119.621 119.800 0.026 0.000 2.119 88 Q HA -0.197 4.167 4.340 0.040 0.000 0.201 88 Q C 1.864 177.861 176.000 -0.004 0.000 0.972 88 Q CA 2.006 57.812 55.803 0.006 0.000 0.847 88 Q CB -0.865 27.899 28.738 0.044 0.000 0.903 88 Q HN 0.702 nan 8.270 nan 0.000 0.433 89 W N 0.131 121.375 121.300 -0.095 0.000 2.363 89 W HA -0.113 4.571 4.660 0.040 0.000 0.296 89 W C 1.603 178.040 176.519 -0.138 0.000 1.212 89 W CA 1.631 58.920 57.345 -0.093 0.000 1.260 89 W CB -0.501 28.925 29.460 -0.057 0.000 1.131 89 W HN 0.309 nan 8.180 nan 0.000 0.530 90 G N 0.388 109.137 108.800 -0.086 0.000 2.446 90 G HA2 -0.382 3.601 3.960 0.040 0.000 0.217 90 G HA3 -0.382 3.601 3.960 0.040 0.000 0.217 90 G C 1.435 176.188 174.900 -0.245 0.000 1.168 90 G CA 1.245 46.237 45.100 -0.180 0.000 0.771 90 G HN 0.428 nan 8.290 nan 0.000 0.551 91 Q N -0.593 119.047 119.800 -0.265 0.000 2.079 91 Q HA -0.052 4.311 4.340 0.040 0.000 0.200 91 Q C 2.490 178.118 176.000 -0.621 0.000 0.974 91 Q CA 1.165 56.737 55.803 -0.384 0.000 0.840 91 Q CB -0.222 28.319 28.738 -0.329 0.000 0.898 91 Q HN 0.393 nan 8.270 nan 0.000 0.430 92 L N 0.645 121.548 121.223 -0.533 0.000 2.042 92 L HA -0.181 4.182 4.340 0.040 0.000 0.210 92 L C 2.180 178.744 176.870 -0.509 0.000 1.076 92 L CA 1.470 55.982 54.840 -0.546 0.000 0.749 92 L CB -0.663 41.026 42.059 -0.617 0.000 0.893 92 L HN 0.384 nan 8.230 nan 0.000 0.432 93 L N -0.437 120.428 121.223 -0.596 0.000 2.056 93 L HA -0.209 4.155 4.340 0.040 0.000 0.207 93 L C 2.265 179.030 176.870 -0.176 0.000 1.078 93 L CA 2.104 56.701 54.840 -0.406 0.000 0.749 93 L CB -1.148 40.696 42.059 -0.359 0.000 0.901 93 L HN 0.506 nan 8.230 nan 0.000 0.433 94 D N -1.041 119.267 120.400 -0.154 0.000 2.133 94 D HA -0.287 4.377 4.640 0.040 0.000 0.195 94 D C 1.717 178.101 176.300 0.140 0.000 0.997 94 D CA 1.710 55.709 54.000 -0.002 0.000 0.840 94 D CB -0.123 40.684 40.800 0.012 0.000 0.947 94 D HN 0.676 nan 8.370 nan 0.000 0.452 95 H N -0.862 118.163 119.070 -0.076 0.000 2.559 95 H HA -0.052 4.528 4.556 0.039 0.000 0.273 95 H C 1.277 176.570 175.328 -0.060 0.000 1.000 95 H CA 0.291 56.304 56.048 -0.058 0.000 1.195 95 H CB 0.456 30.160 29.762 -0.097 0.000 1.368 95 H HN 0.128 nan 8.280 nan 0.000 0.592 96 D N 0.393 120.813 120.400 0.035 0.000 2.271 96 D HA -0.032 4.632 4.640 0.040 0.000 0.206 96 D C 1.934 178.257 176.300 0.038 0.000 0.967 96 D CA 0.403 54.406 54.000 0.006 0.000 0.867 96 D CB 0.453 41.228 40.800 -0.041 0.000 0.960 96 D HN 0.345 nan 8.370 nan 0.000 0.509 97 L N -0.041 121.217 121.223 0.057 0.000 2.269 97 L HA 0.187 4.551 4.340 0.040 0.000 0.200 97 L C 0.307 177.246 176.870 0.116 0.000 1.069 97 L CA 0.481 55.366 54.840 0.075 0.000 0.804 97 L CB 0.048 42.146 42.059 0.066 0.000 0.987 97 L HN -0.016 nan 8.230 nan 0.000 0.468 98 D N -1.287 119.202 120.400 0.149 0.000 2.837 98 D HA 0.301 4.965 4.640 0.040 0.000 0.220 98 D C -1.573 174.879 176.300 0.252 0.000 1.236 98 D CA -0.351 53.776 54.000 0.212 0.000 0.838 98 D CB 2.882 43.845 40.800 0.271 0.000 1.647 98 D HN -0.177 nan 8.370 nan 0.000 0.486 99 F N 0.974 120.967 119.950 0.072 0.000 2.617 99 F HA 0.348 4.899 4.527 0.041 0.000 0.325 99 F C -1.153 174.689 175.800 0.070 0.000 1.179 99 F CA -0.325 57.688 58.000 0.021 0.000 0.965 99 F CB 2.192 41.158 39.000 -0.056 0.000 1.232 99 F HN 0.209 nan 8.300 nan 0.000 0.461 100 T N 7.944 122.151 114.554 -0.579 0.000 2.811 100 T HA 0.342 4.715 4.350 0.040 0.000 0.309 100 T C -2.411 171.833 174.700 -0.760 0.000 1.005 100 T CA -1.028 60.835 62.100 -0.395 0.000 0.955 100 T CB 0.490 69.307 68.868 -0.086 0.000 0.970 100 T HN 0.358 nan 8.240 nan 0.000 0.496 101 P HA 0.342 nan 4.420 nan 0.000 0.272 101 P C -0.479 176.695 177.300 -0.209 0.000 1.223 101 P CA -0.363 62.481 63.100 -0.427 0.000 0.784 101 P CB 1.299 32.902 31.700 -0.162 0.000 0.923 102 E N 0.851 120.984 120.200 -0.112 0.000 2.393 102 E HA 0.436 4.810 4.350 0.040 0.000 0.273 102 E C -2.181 174.416 176.600 -0.005 0.000 0.918 102 E CA -1.778 54.594 56.400 -0.047 0.000 0.773 102 E CB 0.955 30.637 29.700 -0.030 0.000 1.275 102 E HN 0.477 nan 8.360 nan 0.000 0.451 103 P HA 0.211 nan 4.420 nan 0.000 0.271 103 P C -0.769 176.544 177.300 0.022 0.000 1.218 103 P CA -0.297 62.811 63.100 0.012 0.000 0.780 103 P CB 0.847 32.553 31.700 0.010 0.000 0.901 104 A N 0.000 122.835 122.820 0.025 0.000 2.254 104 A HA 0.000 4.344 4.320 0.040 0.000 0.244 104 A CA 0.000 52.054 52.037 0.028 0.000 0.836 104 A CB 0.000 19.015 19.000 0.026 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486