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 2cwy_1_A DATA FIRST_RESID 2 DATA SEQUENCE VPDWEEVLGL WRAGRYYEVH EVLEPYWLKA TGEERRLLQG VILLAAALHQ DATA SEQUENCE RRLGRPGLRN LRKAEARLEG LPCPLXGLDW RSLLQEARRR LGA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.689 176.094 -0.675 0.000 1.182 2 V CA 0.000 62.153 62.300 -0.245 0.000 1.235 2 V CB 0.000 31.743 31.823 -0.133 0.000 1.184 3 P HA 0.221 nan 4.420 nan 0.000 0.266 3 P C -1.019 175.739 177.300 -0.904 0.000 1.193 3 P CA 0.395 62.690 63.100 -1.341 0.000 0.770 3 P CB 0.191 30.791 31.700 -1.833 0.000 0.836 4 D N 1.754 121.821 120.400 -0.554 0.000 2.441 4 D HA 0.041 4.680 4.640 -0.000 0.000 0.221 4 D C 0.338 176.506 176.300 -0.221 0.000 1.156 4 D CA -0.347 53.487 54.000 -0.276 0.000 0.896 4 D CB 0.014 40.739 40.800 -0.126 0.000 1.028 4 D HN 0.343 nan 8.370 nan 0.000 0.509 5 W N 2.289 123.557 121.300 -0.052 0.000 2.421 5 W HA -0.120 4.540 4.660 0.001 0.000 0.270 5 W C 2.083 178.592 176.519 -0.016 0.000 1.233 5 W CA -0.069 57.254 57.345 -0.037 0.000 1.226 5 W CB 0.218 29.654 29.460 -0.041 0.000 1.121 5 W HN 0.412 nan 8.180 nan 0.000 0.579 6 E N 0.917 121.223 120.200 0.176 0.000 2.077 6 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 6 E C 1.927 178.588 176.600 0.100 0.000 0.989 6 E CA 1.491 57.961 56.400 0.116 0.000 0.800 6 E CB -0.209 29.536 29.700 0.074 0.000 0.746 6 E HN 0.080 nan 8.360 nan 0.000 0.452 7 E N -0.219 120.023 120.200 0.069 0.000 2.072 7 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 7 E C 2.249 178.909 176.600 0.099 0.000 0.985 7 E CA 1.008 57.444 56.400 0.060 0.000 0.801 7 E CB -0.365 29.347 29.700 0.020 0.000 0.750 7 E HN 0.187 nan 8.360 nan 0.000 0.452 8 V N 1.606 121.593 119.914 0.120 0.000 2.343 8 V HA -0.221 3.898 4.120 -0.000 0.000 0.247 8 V C 2.507 178.768 176.094 0.277 0.000 1.051 8 V CA 1.331 63.753 62.300 0.203 0.000 1.036 8 V CB -0.512 31.465 31.823 0.256 0.000 0.654 8 V HN 0.205 nan 8.190 nan 0.000 0.451 9 L N 0.360 121.734 121.223 0.251 0.000 2.275 9 L HA -0.024 4.316 4.340 -0.000 0.000 0.215 9 L C 2.550 179.550 176.870 0.216 0.000 1.119 9 L CA 1.252 56.215 54.840 0.205 0.000 0.790 9 L CB -1.001 41.117 42.059 0.098 0.000 0.919 9 L HN 0.473 nan 8.230 nan 0.000 0.443 10 G N 0.390 109.289 108.800 0.166 0.000 2.402 10 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 10 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 10 G C 1.613 176.592 174.900 0.133 0.000 1.162 10 G CA 0.397 45.573 45.100 0.127 0.000 0.777 10 G HN 0.216 nan 8.290 nan 0.000 0.539 11 L N -0.818 120.494 121.223 0.149 0.000 2.046 11 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 11 L C 2.690 179.631 176.870 0.118 0.000 1.077 11 L CA 1.087 55.994 54.840 0.113 0.000 0.747 11 L CB -0.440 41.697 42.059 0.131 0.000 0.896 11 L HN 0.394 nan 8.230 nan 0.000 0.432 12 W N 1.722 123.046 121.300 0.039 0.000 2.335 12 W HA -0.196 4.464 4.660 -0.001 0.000 0.311 12 W C 2.536 179.051 176.519 -0.007 0.000 1.213 12 W CA 1.582 58.959 57.345 0.054 0.000 1.274 12 W CB -0.279 29.280 29.460 0.165 0.000 1.148 12 W HN 0.113 nan 8.180 nan 0.000 0.498 13 R N 0.084 120.795 120.500 0.352 0.000 2.120 13 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 13 R C 2.189 178.523 176.300 0.057 0.000 1.123 13 R CA 1.418 57.651 56.100 0.222 0.000 0.975 13 R CB -0.646 29.757 30.300 0.173 0.000 0.866 13 R HN 0.087 nan 8.270 nan 0.000 0.446 14 A N 0.029 122.851 122.820 0.002 0.000 2.278 14 A HA 0.224 4.543 4.320 -0.000 0.000 0.212 14 A C 1.264 178.741 177.584 -0.179 0.000 1.213 14 A CA 0.632 52.635 52.037 -0.057 0.000 0.840 14 A CB -0.081 18.902 19.000 -0.028 0.000 0.866 14 A HN 0.431 nan 8.150 nan 0.000 0.489 15 G N -0.341 108.237 108.800 -0.369 0.000 2.153 15 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 15 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 15 G C 0.381 174.810 174.900 -0.786 0.000 0.994 15 G CA 0.236 44.878 45.100 -0.763 0.000 0.698 15 G HN 0.504 nan 8.290 nan 0.000 0.521 16 R N 0.111 120.312 120.500 -0.498 0.000 4.390 16 R HA 0.315 4.654 4.340 -0.000 0.000 0.229 16 R C 0.963 177.164 176.300 -0.165 0.000 1.674 16 R CA -0.454 55.502 56.100 -0.240 0.000 1.526 16 R CB -0.211 30.037 30.300 -0.086 0.000 1.418 16 R HN 0.457 nan 8.270 nan 0.000 0.790 17 Y N -0.371 119.909 120.300 -0.034 0.000 2.181 17 Y HA -0.297 4.253 4.550 -0.001 0.000 0.288 17 Y C 2.104 178.052 175.900 0.081 0.000 1.146 17 Y CA 1.163 59.229 58.100 -0.056 0.000 1.164 17 Y CB -0.584 37.788 38.460 -0.146 0.000 0.982 17 Y HN 0.430 nan 8.280 nan 0.000 0.515 18 Y N 0.284 120.590 120.300 0.009 0.000 2.293 18 Y HA -0.250 4.300 4.550 -0.000 0.000 0.291 18 Y C 2.359 178.242 175.900 -0.028 0.000 1.137 18 Y CA 0.763 58.770 58.100 -0.155 0.000 1.202 18 Y CB 0.220 38.404 38.460 -0.460 0.000 0.990 18 Y HN 0.111 nan 8.280 nan 0.000 0.537 19 E N -0.144 120.138 120.200 0.138 0.000 2.106 19 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 19 E C 2.064 178.755 176.600 0.152 0.000 0.984 19 E CA 1.163 57.605 56.400 0.070 0.000 0.806 19 E CB -0.346 29.376 29.700 0.038 0.000 0.750 19 E HN 0.254 nan 8.360 nan 0.000 0.458 20 V N 0.089 120.136 119.914 0.221 0.000 2.332 20 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 20 V C 2.239 178.518 176.094 0.308 0.000 1.055 20 V CA 2.361 64.832 62.300 0.286 0.000 1.038 20 V CB -0.629 31.438 31.823 0.406 0.000 0.651 20 V HN 0.488 nan 8.190 nan 0.000 0.450 21 H N -0.322 118.871 119.070 0.204 0.000 2.319 21 H HA -0.227 4.329 4.556 -0.001 0.000 0.299 21 H C 2.495 177.898 175.328 0.125 0.000 1.092 21 H CA 1.942 58.093 56.048 0.171 0.000 1.302 21 H CB 0.198 30.087 29.762 0.210 0.000 1.373 21 H HN 0.513 nan 8.280 nan 0.000 0.497 22 E N -0.126 120.212 120.200 0.231 0.000 2.110 22 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 22 E C 2.253 178.922 176.600 0.115 0.000 0.988 22 E CA 1.129 57.574 56.400 0.075 0.000 0.804 22 E CB 0.173 29.830 29.700 -0.072 0.000 0.745 22 E HN 0.333 nan 8.360 nan 0.000 0.458 23 V N 1.090 121.089 119.914 0.142 0.000 2.515 23 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 23 V C 2.185 178.429 176.094 0.250 0.000 1.058 23 V CA 1.201 63.596 62.300 0.157 0.000 1.064 23 V CB -0.225 31.682 31.823 0.139 0.000 0.675 23 V HN 0.340 nan 8.190 nan 0.000 0.461 24 L N -0.432 120.951 121.223 0.266 0.000 2.446 24 L HA -0.009 4.331 4.340 -0.000 0.000 0.219 24 L C 2.403 179.479 176.870 0.343 0.000 1.116 24 L CA 0.751 55.792 54.840 0.335 0.000 0.844 24 L CB -0.429 41.784 42.059 0.257 0.000 0.970 24 L HN 0.395 nan 8.230 nan 0.000 0.457 25 E N 1.340 121.704 120.200 0.274 0.000 2.070 25 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 25 E C -0.620 176.143 176.600 0.272 0.000 1.004 25 E CA 1.634 58.210 56.400 0.294 0.000 0.805 25 E CB -0.540 29.294 29.700 0.224 0.000 0.744 25 E HN 0.315 nan 8.360 nan 0.000 0.451 26 P HA -0.141 nan 4.420 nan 0.000 0.218 26 P C 0.549 177.741 177.300 -0.180 0.000 1.149 26 P CA 1.256 64.287 63.100 -0.115 0.000 0.817 26 P CB -0.151 31.366 31.700 -0.305 0.000 0.785 27 Y N -2.451 117.911 120.300 0.103 0.000 2.220 27 Y HA -0.113 4.436 4.550 -0.001 0.000 0.291 27 Y C 2.502 178.481 175.900 0.132 0.000 1.129 27 Y CA 0.721 58.868 58.100 0.077 0.000 1.161 27 Y CB -1.391 37.092 38.460 0.039 0.000 0.997 27 Y HN 0.007 nan 8.280 nan 0.000 0.522 28 W N 0.696 122.091 121.300 0.159 0.000 2.363 28 W HA -0.177 4.483 4.660 0.000 0.000 0.296 28 W C 1.546 178.101 176.519 0.060 0.000 1.212 28 W CA 1.595 59.004 57.345 0.107 0.000 1.260 28 W CB -0.533 28.987 29.460 0.101 0.000 1.131 28 W HN 0.001 nan 8.180 nan 0.000 0.530 29 L N 0.826 122.031 121.223 -0.030 0.000 2.131 29 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 29 L C 2.268 178.979 176.870 -0.266 0.000 1.092 29 L CA 1.219 55.882 54.840 -0.295 0.000 0.759 29 L CB -0.638 41.384 42.059 -0.061 0.000 0.903 29 L HN -0.139 nan 8.230 nan 0.000 0.435 30 K N -0.299 120.015 120.400 -0.143 0.000 2.361 30 K HA 0.266 4.586 4.320 -0.000 0.000 0.194 30 K C 0.686 177.234 176.600 -0.086 0.000 1.032 30 K CA 0.201 56.426 56.287 -0.103 0.000 1.048 30 K CB 0.222 32.688 32.500 -0.057 0.000 0.842 30 K HN 0.132 nan 8.250 nan 0.000 0.526 31 A N 0.955 123.719 122.820 -0.094 0.000 2.287 31 A HA 0.410 4.729 4.320 -0.000 0.000 0.273 31 A C 0.211 177.736 177.584 -0.099 0.000 1.091 31 A CA 0.064 52.070 52.037 -0.050 0.000 0.817 31 A CB 0.661 19.679 19.000 0.030 0.000 1.069 31 A HN 0.097 nan 8.150 nan 0.000 0.492 32 T N -1.318 113.211 114.554 -0.042 0.000 2.883 32 T HA 0.591 4.941 4.350 -0.000 0.000 0.296 32 T C 0.838 175.532 174.700 -0.011 0.000 1.117 32 T CA 1.029 63.103 62.100 -0.044 0.000 1.006 32 T CB 0.760 69.606 68.868 -0.037 0.000 1.191 32 T HN 2.513 nan 8.240 nan 0.000 0.508 33 G N 2.357 111.151 108.800 -0.010 0.000 2.684 33 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.332 33 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.332 33 G C 0.797 175.704 174.900 0.011 0.000 1.306 33 G CA 1.332 46.434 45.100 0.002 0.000 1.002 33 G HN 0.885 nan 8.290 nan 0.000 0.545 34 E N 0.490 120.697 120.200 0.011 0.000 2.085 34 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 34 E C 2.469 179.078 176.600 0.016 0.000 0.994 34 E CA 1.579 57.982 56.400 0.005 0.000 0.801 34 E CB -0.151 29.557 29.700 0.013 0.000 0.743 34 E HN 0.599 nan 8.360 nan 0.000 0.453 35 E N 0.568 120.795 120.200 0.044 0.000 2.077 35 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 35 E C 1.934 178.601 176.600 0.111 0.000 0.989 35 E CA 0.857 57.306 56.400 0.082 0.000 0.800 35 E CB -0.103 29.648 29.700 0.086 0.000 0.746 35 E HN 0.092 nan 8.360 nan 0.000 0.452 36 R N 0.407 120.960 120.500 0.089 0.000 2.092 36 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 36 R C 2.181 178.612 176.300 0.219 0.000 1.119 36 R CA 1.198 57.385 56.100 0.145 0.000 0.970 36 R CB 0.041 30.349 30.300 0.014 0.000 0.864 36 R HN 0.053 nan 8.270 nan 0.000 0.440 37 R N 0.137 120.696 120.500 0.100 0.000 2.081 37 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 37 R C 2.350 178.638 176.300 -0.020 0.000 1.131 37 R CA 1.391 57.517 56.100 0.042 0.000 0.960 37 R CB -0.459 29.823 30.300 -0.031 0.000 0.856 37 R HN 0.168 nan 8.270 nan 0.000 0.436 38 L N 1.138 122.332 121.223 -0.049 0.000 2.012 38 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 38 L C 1.919 178.803 176.870 0.024 0.000 1.073 38 L CA 1.713 56.483 54.840 -0.116 0.000 0.748 38 L CB -0.388 41.623 42.059 -0.079 0.000 0.891 38 L HN 0.133 nan 8.230 nan 0.000 0.431 39 L N -0.827 120.499 121.223 0.173 0.000 2.046 39 L HA -0.252 4.087 4.340 -0.000 0.000 0.208 39 L C 2.731 179.674 176.870 0.122 0.000 1.077 39 L CA 1.830 56.824 54.840 0.257 0.000 0.747 39 L CB -0.613 41.673 42.059 0.378 0.000 0.896 39 L HN 0.458 nan 8.230 nan 0.000 0.432 40 Q N -0.282 119.569 119.800 0.085 0.000 2.167 40 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 40 Q C 2.169 178.091 176.000 -0.130 0.000 0.970 40 Q CA 1.419 57.127 55.803 -0.158 0.000 0.855 40 Q CB -0.148 28.527 28.738 -0.105 0.000 0.911 40 Q HN 0.533 nan 8.270 nan 0.000 0.438 41 G N -0.283 108.467 108.800 -0.084 0.000 2.421 41 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.216 41 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.216 41 G C 1.379 176.242 174.900 -0.062 0.000 1.171 41 G CA 0.935 45.971 45.100 -0.107 0.000 0.775 41 G HN 0.284 nan 8.290 nan 0.000 0.543 42 V N 1.079 120.980 119.914 -0.022 0.000 2.343 42 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 42 V C 2.763 178.908 176.094 0.085 0.000 1.051 42 V CA 1.365 63.699 62.300 0.057 0.000 1.036 42 V CB -0.363 31.536 31.823 0.126 0.000 0.654 42 V HN 0.378 nan 8.190 nan 0.000 0.451 43 I N -0.446 120.107 120.570 -0.028 0.000 2.208 43 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 43 I C 2.268 178.227 176.117 -0.263 0.000 1.097 43 I CA 1.681 62.849 61.300 -0.220 0.000 1.363 43 I CB -0.219 37.515 38.000 -0.443 0.000 1.051 43 I HN 0.268 nan 8.210 nan 0.000 0.413 44 L N -0.126 120.986 121.223 -0.184 0.000 2.141 44 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 44 L C 2.399 179.244 176.870 -0.043 0.000 1.094 44 L CA 0.929 55.692 54.840 -0.129 0.000 0.763 44 L CB -0.355 41.639 42.059 -0.108 0.000 0.908 44 L HN 0.263 nan 8.230 nan 0.000 0.437 45 L N -0.608 120.635 121.223 0.034 0.000 2.056 45 L HA -0.144 4.195 4.340 -0.000 0.000 0.207 45 L C 2.904 179.839 176.870 0.110 0.000 1.078 45 L CA 1.080 55.994 54.840 0.124 0.000 0.749 45 L CB -0.770 41.441 42.059 0.253 0.000 0.901 45 L HN 0.225 nan 8.230 nan 0.000 0.433 46 A N 0.306 123.239 122.820 0.189 0.000 1.902 46 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 46 A C 2.542 180.100 177.584 -0.043 0.000 1.181 46 A CA 1.821 53.897 52.037 0.065 0.000 0.623 46 A CB -0.732 18.430 19.000 0.269 0.000 0.818 46 A HN 0.399 nan 8.150 nan 0.000 0.443 47 A N -0.197 122.617 122.820 -0.011 0.000 1.940 47 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 47 A C 2.492 180.049 177.584 -0.045 0.000 1.176 47 A CA 2.157 54.200 52.037 0.009 0.000 0.631 47 A CB -0.982 18.020 19.000 0.003 0.000 0.814 47 A HN 1.069 nan 8.150 nan 0.000 0.446 48 A N -0.152 122.618 122.820 -0.084 0.000 1.877 48 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 48 A C 2.154 179.627 177.584 -0.185 0.000 1.186 48 A CA 1.524 53.497 52.037 -0.107 0.000 0.620 48 A CB -0.613 18.338 19.000 -0.081 0.000 0.822 48 A HN 0.479 nan 8.150 nan 0.000 0.443 49 L N -1.545 119.476 121.223 -0.336 0.000 2.141 49 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 49 L C 2.636 179.284 176.870 -0.370 0.000 1.094 49 L CA 1.665 56.169 54.840 -0.560 0.000 0.763 49 L CB -0.705 40.541 42.059 -1.356 0.000 0.908 49 L HN 0.649 nan 8.230 nan 0.000 0.437 50 H N -0.045 118.846 119.070 -0.299 0.000 2.326 50 H HA -0.153 4.403 4.556 -0.000 0.000 0.301 50 H C 2.345 177.594 175.328 -0.132 0.000 1.081 50 H CA 1.534 57.511 56.048 -0.118 0.000 1.334 50 H CB 0.152 29.817 29.762 -0.161 0.000 1.385 50 H HN 0.146 nan 8.280 nan 0.000 0.504 51 Q N 0.324 119.984 119.800 -0.233 0.000 2.096 51 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 51 Q C 2.333 178.207 176.000 -0.210 0.000 0.982 51 Q CA 1.086 56.742 55.803 -0.244 0.000 0.850 51 Q CB -0.123 28.536 28.738 -0.132 0.000 0.901 51 Q HN 0.462 nan 8.270 nan 0.000 0.422 52 R N 0.352 120.748 120.500 -0.173 0.000 2.148 52 R HA -0.009 4.331 4.340 -0.000 0.000 0.227 52 R C 2.108 178.335 176.300 -0.122 0.000 1.103 52 R CA 0.601 56.622 56.100 -0.132 0.000 0.983 52 R CB -0.237 29.991 30.300 -0.120 0.000 0.874 52 R HN 0.253 nan 8.270 nan 0.000 0.451 53 R N 0.348 120.763 120.500 -0.141 0.000 2.148 53 R HA 0.019 4.359 4.340 -0.000 0.000 0.227 53 R C 1.721 177.948 176.300 -0.121 0.000 1.103 53 R CA 0.764 56.807 56.100 -0.094 0.000 0.983 53 R CB -0.039 30.235 30.300 -0.043 0.000 0.874 53 R HN 0.159 nan 8.270 nan 0.000 0.451 54 L N -0.491 120.617 121.223 -0.192 0.000 2.611 54 L HA 0.215 4.555 4.340 -0.000 0.000 0.229 54 L C 0.911 177.718 176.870 -0.106 0.000 1.137 54 L CA 0.175 54.919 54.840 -0.160 0.000 0.901 54 L CB 0.399 42.321 42.059 -0.229 0.000 1.098 54 L HN 0.336 nan 8.230 nan 0.000 0.456 55 G N 1.082 109.826 108.800 -0.094 0.000 2.176 55 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 55 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 55 G C 0.194 175.053 174.900 -0.067 0.000 1.024 55 G CA 0.017 45.076 45.100 -0.067 0.000 0.755 55 G HN 0.417 nan 8.290 nan 0.000 0.507 56 R N -0.256 120.192 120.500 -0.087 0.000 2.787 56 R HA 0.541 4.881 4.340 -0.000 0.000 0.271 56 R C -2.667 173.589 176.300 -0.073 0.000 0.993 56 R CA -2.248 53.806 56.100 -0.076 0.000 0.993 56 R CB 1.265 31.512 30.300 -0.088 0.000 1.155 56 R HN 0.010 nan 8.270 nan 0.000 0.486 57 P HA -0.003 nan 4.420 nan 0.000 0.265 57 P C 0.041 177.307 177.300 -0.057 0.000 1.193 57 P CA 0.378 63.448 63.100 -0.050 0.000 0.765 57 P CB 0.699 32.377 31.700 -0.037 0.000 0.823 58 G N 2.317 111.083 108.800 -0.057 0.000 2.944 58 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.223 58 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.223 58 G C 1.077 175.950 174.900 -0.045 0.000 1.071 58 G CA -0.000 45.063 45.100 -0.062 0.000 0.806 58 G HN 0.350 nan 8.290 nan 0.000 0.538 59 L N 0.887 122.089 121.223 -0.035 0.000 2.131 59 L HA 0.059 4.398 4.340 -0.000 0.000 0.210 59 L C 2.675 179.532 176.870 -0.021 0.000 1.092 59 L CA 1.316 56.142 54.840 -0.024 0.000 0.759 59 L CB -0.629 41.418 42.059 -0.019 0.000 0.903 59 L HN 0.297 nan 8.230 nan 0.000 0.435 60 R N 0.278 120.764 120.500 -0.024 0.000 2.073 60 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 60 R C 1.972 178.258 176.300 -0.024 0.000 1.134 60 R CA 1.860 57.947 56.100 -0.020 0.000 0.952 60 R CB -0.062 30.227 30.300 -0.020 0.000 0.850 60 R HN 0.467 nan 8.270 nan 0.000 0.433 61 N N 0.101 118.783 118.700 -0.030 0.000 2.120 61 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 61 N C 1.726 177.217 175.510 -0.030 0.000 1.024 61 N CA 0.961 53.989 53.050 -0.035 0.000 0.852 61 N CB -0.089 38.372 38.487 -0.043 0.000 1.003 61 N HN 0.099 nan 8.380 nan 0.000 0.424 62 L N 2.047 123.256 121.223 -0.023 0.000 2.046 62 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 62 L C 2.299 179.164 176.870 -0.009 0.000 1.077 62 L CA 1.577 56.410 54.840 -0.010 0.000 0.747 62 L CB -0.561 41.495 42.059 -0.005 0.000 0.896 62 L HN 0.059 nan 8.230 nan 0.000 0.432 63 R N -0.308 120.185 120.500 -0.012 0.000 2.073 63 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 63 R C 2.263 178.554 176.300 -0.016 0.000 1.134 63 R CA 1.947 58.041 56.100 -0.010 0.000 0.952 63 R CB -0.217 30.077 30.300 -0.009 0.000 0.850 63 R HN 0.373 nan 8.270 nan 0.000 0.433 64 K N 0.035 120.422 120.400 -0.022 0.000 2.097 64 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 64 K C 2.160 178.735 176.600 -0.041 0.000 1.050 64 K CA 1.320 57.590 56.287 -0.029 0.000 0.938 64 K CB -0.142 32.338 32.500 -0.033 0.000 0.718 64 K HN 0.276 nan 8.250 nan 0.000 0.442 65 A N 1.794 124.588 122.820 -0.043 0.000 1.902 65 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 65 A C 1.913 179.458 177.584 -0.065 0.000 1.181 65 A CA 1.585 53.588 52.037 -0.057 0.000 0.623 65 A CB -0.416 18.564 19.000 -0.035 0.000 0.818 65 A HN 0.300 nan 8.150 nan 0.000 0.443 66 E N -0.215 119.964 120.200 -0.034 0.000 2.110 66 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 66 E C 2.281 178.855 176.600 -0.043 0.000 0.988 66 E CA 0.927 57.313 56.400 -0.024 0.000 0.804 66 E CB -0.311 29.393 29.700 0.006 0.000 0.745 66 E HN 0.628 nan 8.360 nan 0.000 0.458 67 A N 1.622 124.420 122.820 -0.037 0.000 1.933 67 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 67 A C 2.058 179.609 177.584 -0.056 0.000 1.175 67 A CA 1.150 53.167 52.037 -0.034 0.000 0.628 67 A CB -0.246 18.741 19.000 -0.021 0.000 0.814 67 A HN 0.040 nan 8.150 nan 0.000 0.444 68 R N -0.518 119.935 120.500 -0.078 0.000 2.093 68 R HA 0.090 4.430 4.340 -0.000 0.000 0.224 68 R C 1.892 178.077 176.300 -0.193 0.000 1.101 68 R CA 1.013 57.053 56.100 -0.100 0.000 0.979 68 R CB -0.713 29.533 30.300 -0.089 0.000 0.877 68 R HN 0.559 nan 8.270 nan 0.000 0.441 69 L N 0.937 121.992 121.223 -0.280 0.000 2.341 69 L HA 0.025 4.365 4.340 -0.000 0.000 0.214 69 L C 0.796 177.418 176.870 -0.413 0.000 1.115 69 L CA 0.010 54.506 54.840 -0.573 0.000 0.820 69 L CB -0.296 41.312 42.059 -0.751 0.000 0.944 69 L HN 0.019 nan 8.230 nan 0.000 0.452 70 E N 1.047 121.151 120.200 -0.161 0.000 2.585 70 E HA 0.142 4.492 4.350 -0.000 0.000 0.252 70 E C 1.107 177.698 176.600 -0.016 0.000 0.981 70 E CA 0.972 57.353 56.400 -0.032 0.000 0.943 70 E CB 0.151 29.845 29.700 -0.010 0.000 0.923 70 E HN 0.320 nan 8.360 nan 0.000 0.486 71 G N 3.669 112.506 108.800 0.061 0.000 2.176 71 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.253 71 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.253 71 G C 0.185 175.131 174.900 0.076 0.000 0.979 71 G CA 0.182 45.321 45.100 0.064 0.000 0.641 71 G HN 0.486 nan 8.290 nan 0.000 0.530 72 L N 2.357 123.619 121.223 0.065 0.000 2.436 72 L HA 0.407 4.747 4.340 -0.000 0.000 0.265 72 L C -0.982 176.065 176.870 0.295 0.000 1.168 72 L CA -1.791 53.098 54.840 0.081 0.000 0.815 72 L CB 0.526 42.486 42.059 -0.166 0.000 1.109 72 L HN 0.039 nan 8.230 nan 0.000 0.462 73 P HA 0.105 nan 4.420 nan 0.000 0.276 73 P C -1.183 176.322 177.300 0.341 0.000 1.244 73 P CA -0.494 62.733 63.100 0.211 0.000 0.801 73 P CB 1.413 33.185 31.700 0.120 0.000 1.006 74 C N 3.108 122.484 119.300 0.127 0.000 2.608 74 C HA 0.567 5.027 4.460 -0.000 0.000 0.325 74 C C -2.132 172.788 174.990 -0.116 0.000 1.147 74 C CA -1.340 57.635 59.018 -0.071 0.000 1.359 74 C CB 0.688 28.066 27.740 -0.604 0.000 1.912 74 C HN 0.609 nan 8.230 nan 0.000 0.466 75 P HA 0.592 nan 4.420 nan 0.000 0.275 75 P C -1.189 176.158 177.300 0.078 0.000 1.266 75 P CA -0.264 62.797 63.100 -0.065 0.000 0.793 75 P CB 1.008 32.654 31.700 -0.089 0.000 1.074 79 L N 1.149 122.214 121.223 -0.263 0.000 2.341 79 L HA 0.749 5.088 4.340 -0.000 0.000 0.278 79 L C -1.154 175.531 176.870 -0.308 0.000 1.005 79 L CA -0.913 53.592 54.840 -0.559 0.000 0.818 79 L CB 1.994 43.274 42.059 -1.299 0.000 1.259 79 L HN -0.025 nan 8.230 nan 0.000 0.418 80 D N 4.684 124.899 120.400 -0.308 0.000 2.517 80 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 80 D C 0.948 177.039 176.300 -0.348 0.000 1.158 80 D CA -0.296 53.509 54.000 -0.325 0.000 0.992 80 D CB 0.184 40.824 40.800 -0.266 0.000 1.058 80 D HN 0.636 nan 8.370 nan 0.000 0.516 81 W N 3.307 124.433 121.300 -0.291 0.000 2.425 81 W HA -0.087 4.572 4.660 -0.001 0.000 0.277 81 W C 1.015 177.414 176.519 -0.201 0.000 1.231 81 W CA -0.259 56.915 57.345 -0.284 0.000 1.248 81 W CB -0.503 28.804 29.460 -0.254 0.000 1.117 81 W HN 0.174 nan 8.180 nan 0.000 0.568 82 R N 1.142 121.132 120.500 -0.849 0.000 2.105 82 R HA -0.163 4.176 4.340 -0.000 0.000 0.239 82 R C 2.512 178.644 176.300 -0.280 0.000 1.135 82 R CA 1.794 57.502 56.100 -0.654 0.000 0.967 82 R CB -1.213 28.617 30.300 -0.784 0.000 0.861 82 R HN 0.268 nan 8.270 nan 0.000 0.442 83 S N 0.787 116.321 115.700 -0.276 0.000 2.368 83 S HA -0.099 4.370 4.470 -0.000 0.000 0.224 83 S C 1.927 176.432 174.600 -0.158 0.000 1.029 83 S CA 0.760 58.847 58.200 -0.188 0.000 0.988 83 S CB -0.128 62.957 63.200 -0.192 0.000 0.838 83 S HN 0.187 nan 8.310 nan 0.000 0.462 84 L N 1.428 122.528 121.223 -0.205 0.000 2.046 84 L HA 0.095 4.435 4.340 -0.000 0.000 0.208 84 L C 2.166 178.967 176.870 -0.115 0.000 1.077 84 L CA 1.638 56.309 54.840 -0.281 0.000 0.747 84 L CB -0.899 40.912 42.059 -0.413 0.000 0.896 84 L HN 0.471 nan 8.230 nan 0.000 0.432 85 L N -0.578 120.641 121.223 -0.006 0.000 2.093 85 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 85 L C 2.528 179.429 176.870 0.051 0.000 1.085 85 L CA 2.063 56.949 54.840 0.076 0.000 0.755 85 L CB -0.842 41.329 42.059 0.187 0.000 0.904 85 L HN 0.562 nan 8.230 nan 0.000 0.435 86 Q N -0.515 119.289 119.800 0.007 0.000 2.084 86 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 86 Q C 2.229 178.248 176.000 0.031 0.000 0.978 86 Q CA 2.164 57.969 55.803 0.003 0.000 0.844 86 Q CB -0.256 28.461 28.738 -0.034 0.000 0.898 86 Q HN 0.740 nan 8.270 nan 0.000 0.426 87 E N -0.432 119.792 120.200 0.040 0.000 2.051 87 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 87 E C 1.874 178.574 176.600 0.167 0.000 0.991 87 E CA 1.005 57.469 56.400 0.106 0.000 0.799 87 E CB -0.199 29.585 29.700 0.139 0.000 0.748 87 E HN 0.470 nan 8.360 nan 0.000 0.449 88 A N 1.404 124.349 122.820 0.209 0.000 1.883 88 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 88 A C 2.196 179.835 177.584 0.092 0.000 1.186 88 A CA 1.729 53.890 52.037 0.206 0.000 0.624 88 A CB -0.576 18.565 19.000 0.235 0.000 0.822 88 A HN 0.207 nan 8.150 nan 0.000 0.444 89 R N -0.871 119.672 120.500 0.072 0.000 2.083 89 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 89 R C 2.533 178.853 176.300 0.033 0.000 1.137 89 R CA 1.815 57.940 56.100 0.042 0.000 0.951 89 R CB -0.300 30.021 30.300 0.036 0.000 0.851 89 R HN 0.514 nan 8.270 nan 0.000 0.434 90 R N 0.044 120.569 120.500 0.042 0.000 2.081 90 R HA -0.074 4.265 4.340 -0.000 0.000 0.235 90 R C 2.334 178.653 176.300 0.033 0.000 1.131 90 R CA 1.337 57.458 56.100 0.035 0.000 0.960 90 R CB -0.193 30.131 30.300 0.040 0.000 0.856 90 R HN 0.185 nan 8.270 nan 0.000 0.436 91 R N 0.417 120.944 120.500 0.045 0.000 2.152 91 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 91 R C 1.943 178.238 176.300 -0.008 0.000 1.117 91 R CA 1.000 57.115 56.100 0.025 0.000 0.981 91 R CB -0.142 30.173 30.300 0.025 0.000 0.870 91 R HN 0.238 nan 8.270 nan 0.000 0.451 92 L N -0.772 120.446 121.223 -0.009 0.000 2.558 92 L HA 0.182 4.522 4.340 -0.000 0.000 0.225 92 L C 1.103 177.966 176.870 -0.013 0.000 1.128 92 L CA 0.341 55.167 54.840 -0.023 0.000 0.868 92 L CB 0.188 42.231 42.059 -0.025 0.000 1.006 92 L HN 0.406 nan 8.230 nan 0.000 0.454 93 G N 0.501 109.300 108.800 -0.002 0.000 2.160 93 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 93 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 93 G C 0.328 175.228 174.900 0.000 0.000 1.008 93 G CA 0.236 45.335 45.100 -0.000 0.000 0.724 93 G HN 0.506 nan 8.290 nan 0.000 0.514 94 A N 0.000 122.822 122.820 0.003 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.039 52.037 0.004 0.000 0.836 94 A CB 0.000 19.003 19.000 0.005 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486