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 1iqb_1_A DATA FIRST_RESID 2 DATA SEQUENCE RcGSQGGGGT cPALWccSIW GWcGDSEPYc GRTcENKcWS GERSDHRcGA DATA SEQUENCE AVGNPPcGQD RccSVHGWcG GGNDYcSGSK cQYRcSSS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.170 176.300 -0.217 0.000 0.893 2 R CA 0.000 55.813 56.100 -0.478 0.000 0.921 2 R CB 0.000 29.939 30.300 -0.602 0.000 0.687 3 c N -1.531 116.963 118.600 -0.177 0.000 3.332 3 c HA 0.934 5.503 4.570 -0.001 0.000 0.329 3 c C 0.813 174.859 174.090 -0.073 0.000 1.434 3 c CA 0.092 56.372 56.329 -0.082 0.000 1.314 3 c CB 0.977 43.478 42.510 -0.015 0.000 1.664 3 c HN 1.305 nan 8.230 nan 0.000 0.457 4 G N 1.308 110.079 108.800 -0.048 0.000 2.645 4 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.246 4 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.246 4 G C 0.839 175.709 174.900 -0.050 0.000 1.322 4 G CA 0.969 46.045 45.100 -0.041 0.000 0.898 4 G HN 2.486 nan 8.290 nan 0.000 0.573 5 S N -1.142 114.532 115.700 -0.044 0.000 2.368 5 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 5 S C 2.124 176.698 174.600 -0.043 0.000 1.030 5 S CA 2.032 60.206 58.200 -0.042 0.000 0.999 5 S CB -0.262 62.913 63.200 -0.041 0.000 0.844 5 S HN 0.930 nan 8.310 nan 0.000 0.459 6 Q N 1.220 120.995 119.800 -0.042 0.000 2.435 6 Q HA 0.153 4.493 4.340 -0.001 0.000 0.207 6 Q C 1.360 177.310 176.000 -0.083 0.000 0.956 6 Q CA 0.856 56.638 55.803 -0.035 0.000 0.917 6 Q CB -0.206 28.539 28.738 0.012 0.000 0.997 6 Q HN 0.707 nan 8.270 nan 0.000 0.497 7 G N -1.726 107.003 108.800 -0.118 0.000 3.735 7 G HA2 0.415 4.374 3.960 -0.001 0.000 0.283 7 G HA3 0.415 4.374 3.960 -0.001 0.000 0.283 7 G C 0.556 175.376 174.900 -0.134 0.000 1.007 7 G CA 0.162 45.153 45.100 -0.182 0.000 0.821 7 G HN 0.419 nan 8.290 nan 0.000 0.505 8 G N -1.047 107.700 108.800 -0.089 0.000 2.380 8 G HA2 0.263 4.223 3.960 -0.001 0.000 0.197 8 G HA3 0.263 4.223 3.960 -0.001 0.000 0.197 8 G C 1.126 175.992 174.900 -0.056 0.000 1.001 8 G CA 0.905 45.962 45.100 -0.071 0.000 0.668 8 G HN 1.826 nan 8.290 nan 0.000 0.483 9 G N -0.448 108.318 108.800 -0.057 0.000 2.157 9 G HA2 0.281 4.240 3.960 -0.001 0.000 0.239 9 G HA3 0.281 4.240 3.960 -0.001 0.000 0.239 9 G C 1.173 176.048 174.900 -0.043 0.000 0.982 9 G CA 0.970 46.043 45.100 -0.045 0.000 0.650 9 G HN 2.002 nan 8.290 nan 0.000 0.527 10 G N -0.648 108.123 108.800 -0.049 0.000 2.504 10 G HA2 0.603 4.562 3.960 -0.001 0.000 0.288 10 G HA3 0.603 4.562 3.960 -0.001 0.000 0.288 10 G C 0.136 175.013 174.900 -0.038 0.000 1.182 10 G CA 0.500 45.574 45.100 -0.044 0.000 0.894 10 G HN 0.479 nan 8.290 nan 0.000 0.521 11 T N -0.026 114.504 114.554 -0.039 0.000 2.913 11 T HA 0.263 4.613 4.350 -0.001 0.000 0.287 11 T C 0.544 175.231 174.700 -0.022 0.000 1.008 11 T CA -0.287 61.790 62.100 -0.039 0.000 1.067 11 T CB 0.878 69.705 68.868 -0.069 0.000 0.996 11 T HN 0.584 nan 8.240 nan 0.000 0.513 12 c N 3.745 122.350 118.600 0.007 0.000 2.703 12 c HA 0.212 4.781 4.570 -0.001 0.000 0.411 12 c C -1.767 172.346 174.090 0.038 0.000 1.290 12 c CA -1.031 55.328 56.329 0.048 0.000 2.054 12 c CB -0.789 41.795 42.510 0.122 0.000 2.732 12 c HN 0.651 nan 8.230 nan 0.000 0.650 13 P HA 0.235 nan 4.420 nan 0.000 0.264 13 P C 0.194 177.570 177.300 0.126 0.000 1.193 13 P CA 1.413 64.557 63.100 0.074 0.000 0.763 13 P CB 0.257 32.007 31.700 0.084 0.000 0.810 14 A N 3.247 126.096 122.820 0.048 0.000 2.860 14 A HA -0.224 4.095 4.320 -0.001 0.000 0.267 14 A C 0.859 178.307 177.584 -0.226 0.000 1.421 14 A CA 0.685 52.721 52.037 -0.002 0.000 0.831 14 A CB -2.604 16.482 19.000 0.144 0.000 1.041 14 A HN 0.606 nan 8.150 nan 0.000 0.623 15 L N -4.139 116.939 121.223 -0.242 0.000 3.851 15 L HA -0.276 4.063 4.340 -0.001 0.000 0.438 15 L C 0.895 177.628 176.870 -0.227 0.000 1.171 15 L CA 1.780 56.411 54.840 -0.348 0.000 0.895 15 L CB -1.756 39.797 42.059 -0.844 0.000 1.800 15 L HN 0.696 nan 8.230 nan 0.000 0.960 16 W N -1.495 119.776 121.300 -0.049 0.000 1.966 16 W HA 0.337 4.996 4.660 -0.001 0.000 0.367 16 W C 0.986 177.485 176.519 -0.033 0.000 1.451 16 W CA -0.794 56.539 57.345 -0.019 0.000 1.538 16 W CB 0.354 29.798 29.460 -0.027 0.000 1.251 16 W HN 0.034 nan 8.180 nan 0.000 0.671 17 c N 1.410 120.256 118.600 0.410 0.000 2.536 17 c HA 0.274 4.843 4.570 -0.001 0.000 0.396 17 c C 0.297 174.501 174.090 0.189 0.000 1.279 17 c CA -1.224 55.222 56.329 0.196 0.000 2.148 17 c CB -0.314 42.255 42.510 0.099 0.000 2.584 17 c HN 0.501 nan 8.230 nan 0.000 0.579 18 c N 4.705 123.390 118.600 0.140 0.000 2.265 18 c HA 0.565 5.134 4.570 -0.001 0.000 0.332 18 c C 1.018 175.202 174.090 0.157 0.000 1.248 18 c CA -0.173 56.252 56.329 0.160 0.000 1.727 18 c CB -1.148 41.408 42.510 0.076 0.000 2.348 18 c HN 1.103 nan 8.230 nan 0.000 0.519 19 S N 5.221 121.077 115.700 0.259 0.000 2.608 19 S HA 0.201 4.670 4.470 -0.001 0.000 0.261 19 S C 1.299 175.888 174.600 -0.019 0.000 1.314 19 S CA -0.024 58.242 58.200 0.111 0.000 0.992 19 S CB 0.365 63.671 63.200 0.178 0.000 0.935 19 S HN 0.899 nan 8.310 nan 0.000 0.564 20 I N -2.430 117.945 120.570 -0.325 0.000 2.700 20 I HA 0.002 4.171 4.170 -0.001 0.000 0.261 20 I C 1.138 176.974 176.117 -0.468 0.000 1.219 20 I CA 0.730 61.731 61.300 -0.498 0.000 1.463 20 I CB -0.493 37.040 38.000 -0.779 0.000 1.092 20 I HN 0.558 nan 8.210 nan 0.000 0.452 21 W N 2.394 123.723 121.300 0.049 0.000 3.345 21 W HA 0.376 5.036 4.660 -0.001 0.000 0.282 21 W C 1.459 178.073 176.519 0.157 0.000 1.302 21 W CA 0.430 57.852 57.345 0.129 0.000 1.724 21 W CB -0.482 29.096 29.460 0.197 0.000 1.104 21 W HN 0.479 nan 8.180 nan 0.000 0.694 22 G N 0.316 109.253 108.800 0.228 0.000 2.182 22 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.248 22 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.248 22 G C -0.718 174.104 174.900 -0.131 0.000 1.042 22 G CA -0.376 44.735 45.100 0.018 0.000 0.775 22 G HN 0.241 nan 8.290 nan 0.000 0.501 23 W N -1.307 120.129 121.300 0.226 0.000 2.864 23 W HA 0.653 5.313 4.660 -0.001 0.000 0.343 23 W C 0.391 177.103 176.519 0.321 0.000 1.109 23 W CA -1.137 56.364 57.345 0.259 0.000 1.192 23 W CB 1.386 31.047 29.460 0.333 0.000 1.426 23 W HN 0.253 nan 8.180 nan 0.000 0.529 24 c N 2.253 121.108 118.600 0.425 0.000 2.401 24 c HA 0.962 5.531 4.570 -0.001 0.000 0.365 24 c C 0.791 174.659 174.090 -0.370 0.000 1.250 24 c CA 0.032 56.438 56.329 0.128 0.000 2.131 24 c CB -0.050 42.510 42.510 0.083 0.000 2.445 24 c HN 0.805 nan 8.230 nan 0.000 0.550 25 G N 1.673 110.135 108.800 -0.563 0.000 2.548 25 G HA2 0.561 4.520 3.960 -0.001 0.000 0.301 25 G HA3 0.561 4.520 3.960 -0.001 0.000 0.301 25 G C -0.987 173.500 174.900 -0.687 0.000 1.349 25 G CA -0.124 44.298 45.100 -1.130 0.000 0.792 25 G HN 0.547 nan 8.290 nan 0.000 0.481 26 D N -1.692 118.224 120.400 -0.806 0.000 2.562 26 D HA 0.200 4.839 4.640 -0.001 0.000 0.246 26 D C 0.890 177.005 176.300 -0.308 0.000 1.347 26 D CA 0.570 54.026 54.000 -0.906 0.000 0.800 26 D CB 0.066 39.679 40.800 -1.979 0.000 1.111 26 D HN 0.560 nan 8.370 nan 0.000 0.508 27 S N -0.548 115.077 115.700 -0.125 0.000 2.767 27 S HA 0.397 4.866 4.470 -0.001 0.000 0.300 27 S C 1.191 175.782 174.600 -0.015 0.000 1.123 27 S CA -0.465 57.786 58.200 0.085 0.000 0.992 27 S CB 2.406 65.672 63.200 0.111 0.000 1.138 27 S HN -0.091 nan 8.310 nan 0.000 0.550 28 E N 1.400 121.675 120.200 0.125 0.000 2.070 28 E HA -0.084 4.266 4.350 -0.001 0.000 0.197 28 E C -1.116 175.458 176.600 -0.043 0.000 1.004 28 E CA 2.118 58.543 56.400 0.042 0.000 0.805 28 E CB -1.880 27.979 29.700 0.265 0.000 0.744 28 E HN 0.539 nan 8.360 nan 0.000 0.451 29 P HA -0.124 nan 4.420 nan 0.000 0.219 29 P C 0.585 177.754 177.300 -0.218 0.000 1.146 29 P CA 1.322 64.367 63.100 -0.092 0.000 0.808 29 P CB -0.133 31.464 31.700 -0.173 0.000 0.779 30 Y N -2.622 117.635 120.300 -0.071 0.000 2.343 30 Y HA 0.001 4.550 4.550 -0.001 0.000 0.294 30 Y C 2.267 178.035 175.900 -0.220 0.000 1.122 30 Y CA 0.796 58.845 58.100 -0.085 0.000 1.173 30 Y CB -0.720 37.677 38.460 -0.105 0.000 1.077 30 Y HN -0.060 nan 8.280 nan 0.000 0.542 31 c N -0.928 117.460 118.600 -0.352 0.000 3.065 31 c HA 0.448 5.018 4.570 -0.001 0.000 0.285 31 c C 1.986 175.721 174.090 -0.592 0.000 1.257 31 c CA 0.152 56.048 56.329 -0.721 0.000 1.691 31 c CB -0.874 40.599 42.510 -1.728 0.000 2.089 31 c HN 0.582 nan 8.230 nan 0.000 0.630 32 G N 0.291 108.869 108.800 -0.370 0.000 3.286 32 G HA2 0.166 4.125 3.960 -0.001 0.000 0.173 32 G HA3 0.166 4.125 3.960 -0.001 0.000 0.173 32 G C 1.107 176.020 174.900 0.021 0.000 1.704 32 G CA -0.159 44.944 45.100 0.006 0.000 1.041 32 G HN 0.263 nan 8.290 nan 0.000 0.561 33 R N -0.447 120.079 120.500 0.043 0.000 2.081 33 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 33 R C 2.197 178.470 176.300 -0.045 0.000 1.131 33 R CA 1.867 57.975 56.100 0.014 0.000 0.960 33 R CB -0.530 29.787 30.300 0.028 0.000 0.856 33 R HN 0.492 nan 8.270 nan 0.000 0.436 34 T N -2.047 112.464 114.554 -0.071 0.000 3.393 34 T HA 0.144 4.493 4.350 -0.001 0.000 0.248 34 T C 0.397 174.976 174.700 -0.201 0.000 0.992 34 T CA -0.508 61.484 62.100 -0.179 0.000 0.929 34 T CB -0.763 68.008 68.868 -0.162 0.000 1.065 34 T HN 0.192 nan 8.240 nan 0.000 0.597 35 c N 1.372 119.896 118.600 -0.126 0.000 2.463 35 c HA 0.433 5.003 4.570 -0.001 0.000 0.380 35 c C 1.723 175.758 174.090 -0.091 0.000 1.264 35 c CA -0.447 55.825 56.329 -0.093 0.000 2.161 35 c CB 0.804 43.265 42.510 -0.082 0.000 2.515 35 c HN 0.824 nan 8.230 nan 0.000 0.565 36 E N 2.626 122.783 120.200 -0.071 0.000 2.132 36 E HA 0.061 4.410 4.350 -0.001 0.000 0.193 36 E C 0.027 176.609 176.600 -0.031 0.000 0.951 36 E CA 0.586 56.946 56.400 -0.066 0.000 0.843 36 E CB 0.232 29.891 29.700 -0.068 0.000 0.807 36 E HN 0.918 nan 8.360 nan 0.000 0.467 37 N N -0.885 117.810 118.700 -0.009 0.000 2.494 37 N HA 0.164 4.904 4.740 -0.001 0.000 0.270 37 N C -1.399 174.120 175.510 0.015 0.000 1.285 37 N CA -0.743 52.307 53.050 -0.001 0.000 0.812 37 N CB 1.231 39.713 38.487 -0.008 0.000 1.557 37 N HN -0.188 nan 8.380 nan 0.000 0.487 38 K N -0.810 119.599 120.400 0.014 0.000 3.257 38 K HA -0.133 4.186 4.320 -0.001 0.000 0.270 38 K C -0.844 175.787 176.600 0.052 0.000 0.984 38 K CA 0.333 56.634 56.287 0.024 0.000 0.739 38 K CB -2.638 29.863 32.500 0.001 0.000 1.351 38 K HN 0.735 nan 8.250 nan 0.000 0.463 39 c N -0.396 118.235 118.600 0.052 0.000 2.362 39 c HA 0.372 4.942 4.570 -0.001 0.000 0.363 39 c C 2.194 176.387 174.090 0.172 0.000 1.220 39 c CA -0.942 55.414 56.329 0.044 0.000 2.379 39 c CB 0.278 42.808 42.510 0.034 0.000 2.351 39 c HN 0.644 nan 8.230 nan 0.000 0.582 40 W N 1.507 122.872 121.300 0.108 0.000 2.321 40 W HA -0.134 4.526 4.660 -0.001 0.000 0.306 40 W C 2.489 179.037 176.519 0.048 0.000 1.217 40 W CA 2.005 59.401 57.345 0.086 0.000 1.257 40 W CB -1.558 27.958 29.460 0.093 0.000 1.145 40 W HN 0.837 nan 8.180 nan 0.000 0.509 41 S N -0.691 115.171 115.700 0.270 0.000 2.595 41 S HA 0.035 4.504 4.470 -0.001 0.000 0.235 41 S C 1.712 176.378 174.600 0.111 0.000 0.974 41 S CA 1.017 59.309 58.200 0.154 0.000 0.942 41 S CB -0.646 62.625 63.200 0.119 0.000 0.766 41 S HN 0.173 nan 8.310 nan 0.000 0.536 42 G N 0.403 109.273 108.800 0.117 0.000 3.233 42 G HA2 0.184 4.143 3.960 -0.001 0.000 0.234 42 G HA3 0.184 4.143 3.960 -0.001 0.000 0.234 42 G C 0.007 174.955 174.900 0.080 0.000 1.137 42 G CA -0.559 44.591 45.100 0.084 0.000 0.763 42 G HN 0.582 nan 8.290 nan 0.000 0.549 43 E N 1.261 121.509 120.200 0.081 0.000 2.465 43 E HA 0.109 4.458 4.350 -0.001 0.000 0.260 43 E C 0.331 176.968 176.600 0.062 0.000 0.980 43 E CA -0.339 56.096 56.400 0.058 0.000 0.927 43 E CB 0.526 30.229 29.700 0.006 0.000 0.934 43 E HN 0.216 nan 8.360 nan 0.000 0.459 44 R N 1.837 122.388 120.500 0.084 0.000 2.679 44 R HA -0.030 4.309 4.340 -0.001 0.000 0.268 44 R C 1.634 178.021 176.300 0.144 0.000 1.044 44 R CA 0.487 56.651 56.100 0.105 0.000 1.105 44 R CB 0.447 30.820 30.300 0.121 0.000 0.989 44 R HN 0.699 nan 8.270 nan 0.000 0.447 45 S N 0.748 116.532 115.700 0.140 0.000 2.382 45 S HA -0.174 4.295 4.470 -0.001 0.000 0.228 45 S C 1.243 176.002 174.600 0.265 0.000 1.027 45 S CA 1.392 59.694 58.200 0.170 0.000 0.991 45 S CB -0.208 63.054 63.200 0.104 0.000 0.823 45 S HN 0.813 nan 8.310 nan 0.000 0.469 46 D N 0.722 121.249 120.400 0.212 0.000 2.363 46 D HA -0.119 4.520 4.640 -0.001 0.000 0.226 46 D C 0.539 177.045 176.300 0.344 0.000 1.020 46 D CA 0.639 54.753 54.000 0.190 0.000 0.892 46 D CB -1.313 39.594 40.800 0.179 0.000 0.900 46 D HN 0.777 nan 8.370 nan 0.000 0.531 47 H N -2.014 117.165 119.070 0.182 0.000 3.211 47 H HA -0.189 4.366 4.556 -0.001 0.000 0.240 47 H C 0.300 175.845 175.328 0.361 0.000 1.148 47 H CA 0.354 56.536 56.048 0.223 0.000 1.160 47 H CB -1.351 28.528 29.762 0.194 0.000 1.232 47 H HN 0.197 nan 8.280 nan 0.000 0.321 48 R N 1.123 121.865 120.500 0.404 0.000 2.641 48 R HA 0.388 4.728 4.340 -0.001 0.000 0.269 48 R C 0.330 176.652 176.300 0.036 0.000 1.074 48 R CA 0.736 56.912 56.100 0.127 0.000 1.133 48 R CB 0.642 30.953 30.300 0.017 0.000 1.029 48 R HN 0.403 nan 8.270 nan 0.000 0.488 49 c N -0.385 118.155 118.600 -0.100 0.000 3.316 49 c HA 0.978 5.547 4.570 -0.001 0.000 0.360 49 c C 0.208 174.229 174.090 -0.115 0.000 1.560 49 c CA -0.154 56.141 56.329 -0.057 0.000 1.229 49 c CB 0.657 43.088 42.510 -0.132 0.000 1.823 49 c HN 1.099 nan 8.230 nan 0.000 0.440 50 G N -0.659 108.151 108.800 0.016 0.000 2.661 50 G HA2 0.441 4.400 3.960 -0.001 0.000 0.685 50 G HA3 0.441 4.400 3.960 -0.001 0.000 0.685 50 G C 0.477 175.431 174.900 0.089 0.000 1.298 50 G CA 0.152 45.281 45.100 0.048 0.000 0.855 50 G HN 2.424 nan 8.290 nan 0.000 0.560 51 A N -0.362 122.493 122.820 0.058 0.000 2.066 51 A HA 0.455 4.775 4.320 -0.001 0.000 0.218 51 A C 2.766 180.349 177.584 -0.002 0.000 1.157 51 A CA 2.563 54.618 52.037 0.029 0.000 0.670 51 A CB -0.592 18.417 19.000 0.016 0.000 0.804 51 A HN 2.417 nan 8.150 nan 0.000 0.453 52 A N -0.095 122.710 122.820 -0.026 0.000 2.015 52 A HA 0.099 4.419 4.320 -0.001 0.000 0.219 52 A C 1.690 179.261 177.584 -0.023 0.000 1.163 52 A CA 1.571 53.589 52.037 -0.032 0.000 0.646 52 A CB -0.634 18.333 19.000 -0.056 0.000 0.806 52 A HN 1.059 nan 8.150 nan 0.000 0.448 53 V N -4.049 115.854 119.914 -0.018 0.000 3.177 53 V HA 0.580 4.699 4.120 -0.001 0.000 0.342 53 V C 0.976 177.079 176.094 0.016 0.000 1.379 53 V CA 0.072 62.372 62.300 0.000 0.000 1.191 53 V CB -0.946 30.878 31.823 0.001 0.000 1.167 53 V HN 1.319 nan 8.190 nan 0.000 0.471 54 G N 1.698 110.505 108.800 0.012 0.000 2.256 54 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.272 54 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.272 54 G C 0.096 174.998 174.900 0.004 0.000 1.076 54 G CA 0.099 45.201 45.100 0.004 0.000 0.882 54 G HN 0.760 nan 8.290 nan 0.000 0.497 55 N N -1.936 116.787 118.700 0.037 0.000 2.714 55 N HA -0.134 4.605 4.740 -0.001 0.000 0.253 55 N C -2.163 173.357 175.510 0.015 0.000 1.024 55 N CA 1.466 54.532 53.050 0.025 0.000 0.726 55 N CB -0.952 37.438 38.487 -0.161 0.000 0.908 55 N HN 0.551 nan 8.380 nan 0.000 0.542 56 P HA 0.142 nan 4.420 nan 0.000 0.269 56 P C -2.018 175.373 177.300 0.152 0.000 1.215 56 P CA -0.704 62.454 63.100 0.097 0.000 0.780 56 P CB 0.182 31.941 31.700 0.098 0.000 0.898 57 P HA 0.042 nan 4.420 nan 0.000 0.271 57 P C -0.657 176.726 177.300 0.138 0.000 1.244 57 P CA 0.088 63.262 63.100 0.123 0.000 0.793 57 P CB 0.576 32.338 31.700 0.104 0.000 0.984 58 c N -0.245 118.433 118.600 0.130 0.000 2.562 58 c HA 0.705 5.274 4.570 -0.001 0.000 0.332 58 c C 1.327 175.507 174.090 0.149 0.000 1.201 58 c CA -0.160 56.215 56.329 0.077 0.000 1.803 58 c CB 1.433 43.948 42.510 0.009 0.000 2.328 58 c HN 0.742 nan 8.230 nan 0.000 0.500 59 G N 0.045 108.875 108.800 0.049 0.000 2.570 59 G HA2 0.321 4.280 3.960 -0.001 0.000 0.276 59 G HA3 0.321 4.280 3.960 -0.001 0.000 0.276 59 G C -0.465 174.352 174.900 -0.140 0.000 1.346 59 G CA -0.157 44.956 45.100 0.021 0.000 1.034 59 G HN 0.848 nan 8.290 nan 0.000 0.512 60 Q N -0.322 119.138 119.800 -0.567 0.000 2.289 60 Q HA 0.092 4.431 4.340 -0.001 0.000 0.273 60 Q C -0.163 175.570 176.000 -0.446 0.000 1.029 60 Q CA 0.345 55.495 55.803 -1.089 0.000 0.896 60 Q CB 0.134 28.027 28.738 -1.408 0.000 1.182 60 Q HN 0.633 nan 8.270 nan 0.000 0.385 61 D N 2.137 122.403 120.400 -0.224 0.000 3.041 61 D HA -0.182 4.457 4.640 -0.001 0.000 0.220 61 D C -0.822 175.460 176.300 -0.029 0.000 1.157 61 D CA 1.030 54.999 54.000 -0.052 0.000 0.876 61 D CB -0.191 40.551 40.800 -0.097 0.000 1.107 61 D HN 0.606 nan 8.370 nan 0.000 0.422 62 R N -0.653 119.828 120.500 -0.031 0.000 2.778 62 R HA 0.734 5.073 4.340 -0.001 0.000 0.277 62 R C -0.377 175.917 176.300 -0.010 0.000 0.977 62 R CA -0.513 55.543 56.100 -0.073 0.000 0.950 62 R CB 2.112 32.322 30.300 -0.151 0.000 1.165 62 R HN 0.038 nan 8.270 nan 0.000 0.474 63 c N 0.127 118.715 118.600 -0.019 0.000 2.994 63 c HA 0.441 5.010 4.570 -0.001 0.000 0.304 63 c C -0.089 173.980 174.090 -0.036 0.000 1.273 63 c CA -1.053 55.268 56.329 -0.013 0.000 1.537 63 c CB 1.687 44.235 42.510 0.062 0.000 2.001 63 c HN 0.899 nan 8.230 nan 0.000 0.471 64 c N 3.356 121.840 118.600 -0.193 0.000 2.373 64 c HA 0.606 5.175 4.570 -0.001 0.000 0.354 64 c C 1.032 175.003 174.090 -0.199 0.000 1.249 64 c CA 0.174 56.299 56.329 -0.340 0.000 1.784 64 c CB -1.298 40.552 42.510 -1.101 0.000 2.408 64 c HN 1.056 nan 8.230 nan 0.000 0.542 65 S N 4.231 119.936 115.700 0.009 0.000 2.645 65 S HA 0.256 4.726 4.470 -0.001 0.000 0.266 65 S C 1.244 175.752 174.600 -0.154 0.000 1.258 65 S CA -0.028 58.168 58.200 -0.007 0.000 0.990 65 S CB 1.032 64.291 63.200 0.099 0.000 0.967 65 S HN 1.484 nan 8.310 nan 0.000 0.556 66 V N -1.297 118.487 119.914 -0.217 0.000 2.867 66 V HA -0.108 4.012 4.120 -0.001 0.000 0.260 66 V C 1.859 177.689 176.094 -0.441 0.000 1.099 66 V CA 1.538 63.642 62.300 -0.328 0.000 1.122 66 V CB -1.599 30.003 31.823 -0.369 0.000 0.708 66 V HN 0.912 nan 8.190 nan 0.000 0.490 67 H N 1.277 120.297 119.070 -0.083 0.000 2.551 67 H HA 0.326 4.881 4.556 -0.001 0.000 0.266 67 H C 1.975 177.090 175.328 -0.356 0.000 0.964 67 H CA 0.742 56.734 56.048 -0.094 0.000 1.180 67 H CB 0.563 30.382 29.762 0.095 0.000 1.408 67 H HN 0.674 nan 8.280 nan 0.000 0.563 68 G N 0.102 108.690 108.800 -0.352 0.000 2.167 68 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.194 68 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.194 68 G C -0.801 173.642 174.900 -0.761 0.000 1.027 68 G CA -0.206 44.551 45.100 -0.572 0.000 0.717 68 G HN 0.282 nan 8.290 nan 0.000 0.501 69 W N -0.938 120.417 121.300 0.092 0.000 3.022 69 W HA 0.600 5.260 4.660 -0.000 0.000 0.335 69 W C 0.496 177.114 176.519 0.165 0.000 1.133 69 W CA -1.425 56.022 57.345 0.170 0.000 1.219 69 W CB 1.133 30.785 29.460 0.319 0.000 1.409 69 W HN 0.274 nan 8.180 nan 0.000 0.507 70 c N 2.529 121.298 118.600 0.281 0.000 2.601 70 c HA 0.917 5.486 4.570 -0.001 0.000 0.409 70 c C 0.935 174.802 174.090 -0.372 0.000 1.293 70 c CA 0.262 56.588 56.329 -0.004 0.000 2.101 70 c CB -0.262 42.208 42.510 -0.068 0.000 2.639 70 c HN 0.857 nan 8.230 nan 0.000 0.592 71 G N 1.062 109.382 108.800 -0.800 0.000 2.441 71 G HA2 0.598 4.557 3.960 -0.001 0.000 0.294 71 G HA3 0.598 4.557 3.960 -0.001 0.000 0.294 71 G C -0.868 173.594 174.900 -0.730 0.000 1.393 71 G CA -0.046 44.309 45.100 -1.241 0.000 0.796 71 G HN 1.022 nan 8.290 nan 0.000 0.494 72 G N -1.495 107.050 108.800 -0.425 0.000 2.437 72 G HA2 0.820 4.780 3.960 -0.001 0.000 0.319 72 G HA3 0.820 4.780 3.960 -0.001 0.000 0.319 72 G C 0.746 175.713 174.900 0.112 0.000 1.158 72 G CA 0.708 45.747 45.100 -0.101 0.000 0.899 72 G HN 2.232 nan 8.290 nan 0.000 0.502 73 G N 0.929 109.800 108.800 0.119 0.000 2.698 73 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.233 73 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.233 73 G C 0.848 175.859 174.900 0.186 0.000 1.352 73 G CA 0.358 45.542 45.100 0.141 0.000 0.879 73 G HN 0.770 nan 8.290 nan 0.000 0.567 74 N N 0.296 119.071 118.700 0.124 0.000 2.272 74 N HA -0.036 4.703 4.740 -0.001 0.000 0.185 74 N C 1.658 177.205 175.510 0.061 0.000 1.014 74 N CA 1.726 54.829 53.050 0.087 0.000 0.870 74 N CB -0.202 38.317 38.487 0.054 0.000 0.975 74 N HN 0.534 nan 8.380 nan 0.000 0.433 75 D N -1.365 119.057 120.400 0.037 0.000 2.263 75 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 75 D C 0.889 177.013 176.300 -0.294 0.000 0.971 75 D CA 1.057 54.951 54.000 -0.176 0.000 0.867 75 D CB -0.000 40.549 40.800 -0.418 0.000 0.929 75 D HN 0.481 nan 8.370 nan 0.000 0.492 76 Y N -1.694 118.641 120.300 0.057 0.000 2.589 76 Y HA 0.192 4.741 4.550 -0.002 0.000 0.271 76 Y C 2.013 177.928 175.900 0.025 0.000 1.107 76 Y CA -0.077 58.052 58.100 0.048 0.000 1.273 76 Y CB 0.199 38.687 38.460 0.047 0.000 1.266 76 Y HN -0.024 nan 8.280 nan 0.000 0.504 77 c N -0.128 118.593 118.600 0.201 0.000 2.912 77 c HA 0.228 4.797 4.570 -0.001 0.000 0.274 77 c C 1.217 175.368 174.090 0.101 0.000 1.248 77 c CA -0.129 56.284 56.329 0.140 0.000 1.694 77 c CB -1.017 41.580 42.510 0.146 0.000 2.024 77 c HN 0.407 nan 8.230 nan 0.000 0.605 78 S N 0.935 116.683 115.700 0.079 0.000 2.584 78 S HA 0.480 4.949 4.470 -0.001 0.000 0.273 78 S C 1.363 175.990 174.600 0.046 0.000 1.311 78 S CA 0.365 58.601 58.200 0.059 0.000 1.034 78 S CB 1.154 64.381 63.200 0.045 0.000 0.939 78 S HN 0.517 nan 8.310 nan 0.000 0.513 79 G N 2.114 110.941 108.800 0.045 0.000 2.863 79 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.248 79 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.248 79 G C 1.525 176.438 174.900 0.022 0.000 1.155 79 G CA 1.488 46.611 45.100 0.037 0.000 0.752 79 G HN 0.866 nan 8.290 nan 0.000 0.666 80 S N -0.376 115.333 115.700 0.014 0.000 2.522 80 S HA 0.072 4.541 4.470 -0.001 0.000 0.227 80 S C 2.057 176.648 174.600 -0.016 0.000 0.986 80 S CA 1.014 59.215 58.200 0.000 0.000 0.929 80 S CB -0.104 63.097 63.200 0.003 0.000 0.769 80 S HN 0.330 nan 8.310 nan 0.000 0.529 81 K N -0.002 120.393 120.400 -0.009 0.000 2.379 81 K HA 0.193 4.512 4.320 -0.001 0.000 0.194 81 K C 0.470 177.045 176.600 -0.040 0.000 1.031 81 K CA 0.042 56.313 56.287 -0.027 0.000 1.037 81 K CB -0.354 32.137 32.500 -0.015 0.000 0.824 81 K HN 0.297 nan 8.250 nan 0.000 0.516 82 c N 2.748 121.338 118.600 -0.017 0.000 2.319 82 c HA 0.206 4.775 4.570 -0.001 0.000 0.335 82 c C 1.756 175.820 174.090 -0.044 0.000 1.274 82 c CA -0.471 55.847 56.329 -0.019 0.000 1.806 82 c CB 0.623 43.150 42.510 0.028 0.000 2.329 82 c HN 0.581 nan 8.230 nan 0.000 0.524 83 Q N 3.950 123.691 119.800 -0.099 0.000 2.324 83 Q HA 0.214 4.553 4.340 -0.001 0.000 0.207 83 Q C -0.327 175.688 176.000 0.026 0.000 0.928 83 Q CA 0.678 56.441 55.803 -0.067 0.000 0.890 83 Q CB 0.254 28.922 28.738 -0.116 0.000 1.001 83 Q HN 0.856 nan 8.270 nan 0.000 0.517 84 Y N -3.054 117.192 120.300 -0.089 0.000 2.689 84 Y HA 0.528 5.078 4.550 -0.001 0.000 0.333 84 Y C -0.840 174.887 175.900 -0.288 0.000 1.208 84 Y CA -1.877 56.123 58.100 -0.166 0.000 1.055 84 Y CB 0.663 39.016 38.460 -0.178 0.000 1.304 84 Y HN 0.026 nan 8.280 nan 0.000 0.455 85 R N -0.688 119.620 120.500 -0.321 0.000 3.387 85 R HA -0.177 4.162 4.340 -0.001 0.000 0.254 85 R C -0.949 175.225 176.300 -0.210 0.000 1.006 85 R CA 0.868 56.407 56.100 -0.935 0.000 0.677 85 R CB -2.374 27.377 30.300 -0.915 0.000 1.063 85 R HN 0.650 nan 8.270 nan 0.000 0.453 86 c N -0.093 118.547 118.600 0.068 0.000 2.601 86 c HA 0.341 4.910 4.570 -0.001 0.000 0.409 86 c C 1.855 176.152 174.090 0.345 0.000 1.293 86 c CA 0.215 56.653 56.329 0.183 0.000 2.101 86 c CB 1.350 43.947 42.510 0.144 0.000 2.639 86 c HN 0.734 nan 8.230 nan 0.000 0.592 87 S N -0.167 115.696 115.700 0.271 0.000 2.786 87 S HA 0.068 4.537 4.470 -0.001 0.000 0.269 87 S C 0.347 175.042 174.600 0.157 0.000 1.040 87 S CA -0.092 58.261 58.200 0.255 0.000 1.099 87 S CB -0.480 62.918 63.200 0.330 0.000 0.936 87 S HN 0.610 nan 8.310 nan 0.000 0.450 88 S N 3.071 118.851 115.700 0.133 0.000 2.569 88 S HA 0.451 4.920 4.470 -0.001 0.000 0.274 88 S C 0.546 175.195 174.600 0.080 0.000 1.353 88 S CA -0.244 58.014 58.200 0.097 0.000 1.023 88 S CB 0.598 63.853 63.200 0.092 0.000 0.876 88 S HN 0.583 nan 8.310 nan 0.000 0.540 89 S N 0.000 115.738 115.700 0.063 0.000 2.498 89 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 89 S CA 0.000 58.230 58.200 0.050 0.000 1.107 89 S CB 0.000 63.225 63.200 0.041 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517