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 2ebg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAVRLFQGY LWHPRALALD LKALLPGEVA GARLLWDEVP PPTPFFEDGT DATA SEQUENCE PTHTQRFYQL TLLVLTEEPP EALKPLAEEA AEALGEVLEG LPPEVGWLLL DATA SEQUENCE EDLRPL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 Q N 2.431 122.233 119.800 0.003 0.000 2.354 2 Q HA 0.732 5.074 4.340 0.003 0.000 0.244 2 Q C -0.279 175.724 176.000 0.005 0.000 0.969 2 Q CA 0.601 56.406 55.803 0.004 0.000 0.885 2 Q CB 1.973 30.713 28.738 0.004 0.000 1.241 2 Q HN 0.557 nan 8.270 nan 0.000 0.461 3 A N 1.716 124.539 122.820 0.005 0.000 2.295 3 A HA 0.660 4.982 4.320 0.003 0.000 0.318 3 A C -0.917 176.673 177.584 0.010 0.000 1.134 3 A CA -0.482 51.559 52.037 0.007 0.000 0.827 3 A CB 1.059 20.062 19.000 0.006 0.000 1.136 3 A HN 0.420 nan 8.150 nan 0.000 0.493 4 V N 2.654 122.576 119.914 0.013 0.000 2.624 4 V HA 0.273 4.395 4.120 0.003 0.000 0.294 4 V C -0.329 175.780 176.094 0.025 0.000 1.077 4 V CA -0.585 61.726 62.300 0.018 0.000 0.905 4 V CB 1.555 33.389 31.823 0.018 0.000 1.025 4 V HN 0.937 nan 8.190 nan 0.000 0.440 5 R N 4.786 125.305 120.500 0.031 0.000 2.309 5 R HA 0.442 4.784 4.340 0.003 0.000 0.331 5 R C -0.768 175.571 176.300 0.066 0.000 1.116 5 R CA -0.225 55.902 56.100 0.045 0.000 0.970 5 R CB 0.441 30.770 30.300 0.048 0.000 1.024 5 R HN 0.558 nan 8.270 nan 0.000 0.472 6 L N 4.409 125.668 121.223 0.059 0.000 2.281 6 L HA 0.253 4.594 4.340 0.003 0.000 0.285 6 L C 0.195 177.126 176.870 0.102 0.000 1.074 6 L CA -0.646 54.239 54.840 0.075 0.000 0.817 6 L CB 0.284 42.367 42.059 0.039 0.000 1.168 6 L HN 0.403 nan 8.230 nan 0.000 0.434 7 F N 3.384 123.327 119.950 -0.011 0.000 2.495 7 F HA 0.088 4.617 4.527 0.002 0.000 0.365 7 F C 1.155 176.940 175.800 -0.026 0.000 1.090 7 F CA 0.190 58.171 58.000 -0.030 0.000 1.235 7 F CB 0.679 39.652 39.000 -0.044 0.000 1.119 7 F HN 0.503 nan 8.300 nan 0.000 0.562 8 Q N 4.266 123.621 119.800 -0.743 0.000 2.378 8 Q HA 0.366 4.707 4.340 0.003 0.000 0.229 8 Q C 0.922 176.466 176.000 -0.760 0.000 0.882 8 Q CA 0.660 56.136 55.803 -0.544 0.000 0.936 8 Q CB 0.819 29.378 28.738 -0.297 0.000 1.092 8 Q HN 1.000 nan 8.270 nan 0.000 0.535 9 G N -0.372 107.514 108.800 -1.524 0.000 2.278 9 G HA2 0.028 3.989 3.960 0.003 0.000 0.265 9 G HA3 0.028 3.989 3.960 0.003 0.000 0.265 9 G C -1.845 172.727 174.900 -0.547 0.000 1.329 9 G CA -0.941 43.592 45.100 -0.945 0.000 1.017 9 G HN -0.002 nan 8.290 nan 0.000 0.472 10 Y N -0.728 119.733 120.300 0.270 0.000 2.562 10 Y HA 0.837 5.388 4.550 0.002 0.000 0.343 10 Y C 0.359 176.522 175.900 0.439 0.000 1.025 10 Y CA -0.805 57.589 58.100 0.490 0.000 1.082 10 Y CB 2.280 41.201 38.460 0.768 0.000 1.264 10 Y HN 0.670 nan 8.280 nan 0.000 0.478 11 L N 2.580 124.185 121.223 0.636 0.000 2.388 11 L HA 0.777 5.118 4.340 0.003 0.000 0.264 11 L C -1.992 175.158 176.870 0.467 0.000 0.998 11 L CA -0.482 54.549 54.840 0.319 0.000 0.817 11 L CB 2.152 44.323 42.059 0.186 0.000 1.338 11 L HN 0.912 nan 8.230 nan 0.000 0.414 12 W N 2.255 123.651 121.300 0.160 0.000 3.025 12 W HA 0.776 5.437 4.660 0.002 0.000 0.343 12 W C -1.766 174.758 176.519 0.007 0.000 1.246 12 W CA -0.799 56.461 57.345 -0.142 0.000 1.178 12 W CB 0.419 29.352 29.460 -0.878 0.000 1.463 12 W HN 0.859 nan 8.180 nan 0.000 0.578 13 H N -3.379 115.816 119.070 0.209 0.000 3.024 13 H HA 0.605 5.163 4.556 0.003 0.000 0.324 13 H C -3.194 172.217 175.328 0.137 0.000 1.347 13 H CA -2.256 53.874 56.048 0.137 0.000 1.182 13 H CB 1.200 30.998 29.762 0.061 0.000 1.889 13 H HN 0.189 nan 8.280 nan 0.000 0.528 14 P HA 0.022 nan 4.420 nan 0.000 0.265 14 P C 0.568 177.967 177.300 0.166 0.000 1.187 14 P CA -0.030 63.158 63.100 0.148 0.000 0.766 14 P CB 0.775 32.559 31.700 0.139 0.000 0.820 15 R N 3.416 123.970 120.500 0.090 0.000 2.148 15 R HA -0.128 4.214 4.340 0.003 0.000 0.227 15 R C 1.824 178.208 176.300 0.141 0.000 1.103 15 R CA 1.590 57.752 56.100 0.103 0.000 0.983 15 R CB -0.614 29.733 30.300 0.079 0.000 0.874 15 R HN 0.541 nan 8.270 nan 0.000 0.451 16 A N 0.879 123.772 122.820 0.122 0.000 2.015 16 A HA -0.061 4.261 4.320 0.003 0.000 0.219 16 A C 0.898 178.546 177.584 0.106 0.000 1.163 16 A CA 0.410 52.507 52.037 0.101 0.000 0.646 16 A CB -0.239 18.809 19.000 0.080 0.000 0.806 16 A HN 0.297 nan 8.150 nan 0.000 0.448 17 L N 0.427 121.737 121.223 0.143 0.000 2.281 17 L HA 0.604 4.945 4.340 0.003 0.000 0.285 17 L C 0.245 177.170 176.870 0.091 0.000 1.074 17 L CA -0.503 54.399 54.840 0.104 0.000 0.817 17 L CB 0.606 42.724 42.059 0.097 0.000 1.168 17 L HN 0.189 nan 8.230 nan 0.000 0.434 18 A N 5.986 128.823 122.820 0.029 0.000 2.354 18 A HA 0.591 4.913 4.320 0.003 0.000 0.281 18 A C -0.838 176.684 177.584 -0.103 0.000 1.174 18 A CA -0.280 51.761 52.037 0.007 0.000 0.828 18 A CB -0.088 18.922 19.000 0.017 0.000 1.099 18 A HN 0.652 nan 8.150 nan 0.000 0.516 19 L N 2.555 123.668 121.223 -0.183 0.000 2.406 19 L HA 0.376 4.718 4.340 0.003 0.000 0.272 19 L C -0.736 175.996 176.870 -0.230 0.000 0.980 19 L CA -0.185 54.472 54.840 -0.305 0.000 0.831 19 L CB 2.136 43.805 42.059 -0.650 0.000 1.253 19 L HN 0.729 nan 8.230 nan 0.000 0.406 20 D N 3.325 123.611 120.400 -0.190 0.000 2.479 20 D HA 0.228 4.870 4.640 0.003 0.000 0.218 20 D C 1.062 177.199 176.300 -0.272 0.000 1.131 20 D CA 0.007 53.913 54.000 -0.157 0.000 0.916 20 D CB 0.578 41.331 40.800 -0.079 0.000 1.022 20 D HN 0.474 nan 8.370 nan 0.000 0.515 21 L N 2.757 123.689 121.223 -0.485 0.000 2.265 21 L HA -0.097 4.245 4.340 0.003 0.000 0.215 21 L C 2.272 178.795 176.870 -0.579 0.000 1.117 21 L CA 0.821 55.172 54.840 -0.815 0.000 0.782 21 L CB -0.136 40.891 42.059 -1.721 0.000 0.914 21 L HN 0.357 nan 8.230 nan 0.000 0.441 22 K N 0.201 120.487 120.400 -0.190 0.000 2.217 22 K HA -0.089 4.232 4.320 0.003 0.000 0.202 22 K C 2.036 178.632 176.600 -0.005 0.000 1.051 22 K CA 1.050 57.399 56.287 0.103 0.000 0.952 22 K CB 0.063 32.719 32.500 0.260 0.000 0.736 22 K HN 0.269 nan 8.250 nan 0.000 0.453 23 A N 0.295 123.075 122.820 -0.067 0.000 2.030 23 A HA 0.082 4.403 4.320 0.003 0.000 0.215 23 A C 1.832 179.353 177.584 -0.104 0.000 1.164 23 A CA 0.506 52.504 52.037 -0.065 0.000 0.697 23 A CB -0.132 18.833 19.000 -0.059 0.000 0.827 23 A HN 0.227 nan 8.150 nan 0.000 0.457 24 L N -0.565 120.556 121.223 -0.170 0.000 2.249 24 L HA 0.183 4.524 4.340 0.003 0.000 0.207 24 L C 0.353 177.105 176.870 -0.197 0.000 1.090 24 L CA 0.142 54.868 54.840 -0.189 0.000 0.802 24 L CB -0.281 41.635 42.059 -0.239 0.000 0.947 24 L HN 0.212 nan 8.230 nan 0.000 0.453 25 L N 1.515 122.598 121.223 -0.233 0.000 2.350 25 L HA 0.301 4.643 4.340 0.003 0.000 0.275 25 L C -1.903 174.914 176.870 -0.090 0.000 1.099 25 L CA -1.877 52.844 54.840 -0.198 0.000 0.808 25 L CB 0.688 42.570 42.059 -0.295 0.000 1.149 25 L HN -0.100 nan 8.230 nan 0.000 0.442 26 P HA 0.082 nan 4.420 nan 0.000 0.274 26 P C 0.463 177.767 177.300 0.007 0.000 1.231 26 P CA -0.364 62.714 63.100 -0.036 0.000 0.790 26 P CB 1.152 32.822 31.700 -0.051 0.000 0.951 27 G N 1.518 110.328 108.800 0.017 0.000 2.408 27 G HA2 -0.078 3.884 3.960 0.003 0.000 0.217 27 G HA3 -0.078 3.884 3.960 0.003 0.000 0.217 27 G C 0.355 175.271 174.900 0.026 0.000 1.150 27 G CA 0.428 45.551 45.100 0.037 0.000 0.776 27 G HN 0.630 nan 8.290 nan 0.000 0.542 28 E N -1.786 118.417 120.200 0.005 0.000 2.410 28 E HA 0.634 4.986 4.350 0.003 0.000 0.269 28 E C -1.740 174.850 176.600 -0.017 0.000 0.937 28 E CA -0.857 55.541 56.400 -0.002 0.000 0.793 28 E CB 3.023 32.720 29.700 -0.004 0.000 1.314 28 E HN -0.091 nan 8.360 nan 0.000 0.447 29 V N 0.976 120.877 119.914 -0.021 0.000 2.711 29 V HA 0.444 4.566 4.120 0.003 0.000 0.304 29 V C -0.118 175.960 176.094 -0.028 0.000 1.097 29 V CA -0.046 62.234 62.300 -0.034 0.000 0.906 29 V CB 1.446 33.240 31.823 -0.047 0.000 1.015 29 V HN 0.979 nan 8.190 nan 0.000 0.427 30 A N 3.676 126.479 122.820 -0.028 0.000 2.832 30 A HA 0.023 4.344 4.320 0.003 0.000 0.280 30 A C 1.845 179.419 177.584 -0.016 0.000 1.464 30 A CA 1.651 53.675 52.037 -0.022 0.000 0.804 30 A CB -1.574 17.412 19.000 -0.022 0.000 1.020 30 A HN 2.803 nan 8.150 nan 0.000 0.563 31 G N -3.250 105.541 108.800 -0.015 0.000 2.184 31 G HA2 0.166 4.127 3.960 0.003 0.000 0.264 31 G HA3 0.166 4.127 3.960 0.003 0.000 0.264 31 G C 0.708 175.603 174.900 -0.008 0.000 0.975 31 G CA 1.355 46.449 45.100 -0.010 0.000 0.642 31 G HN 2.583 nan 8.290 nan 0.000 0.536 32 A N -0.366 122.448 122.820 -0.009 0.000 2.305 32 A HA 0.840 5.162 4.320 0.003 0.000 0.322 32 A C 0.444 178.026 177.584 -0.002 0.000 1.187 32 A CA -0.120 51.914 52.037 -0.005 0.000 0.825 32 A CB 0.834 19.830 19.000 -0.006 0.000 1.164 32 A HN 0.815 nan 8.150 nan 0.000 0.498 33 R N 1.104 121.605 120.500 0.002 0.000 2.522 33 R HA 0.250 4.592 4.340 0.003 0.000 0.284 33 R C -0.697 175.613 176.300 0.015 0.000 1.032 33 R CA -0.077 56.028 56.100 0.009 0.000 1.049 33 R CB -0.076 30.228 30.300 0.006 0.000 0.956 33 R HN 0.607 nan 8.270 nan 0.000 0.422 34 L N 5.901 127.143 121.223 0.031 0.000 2.275 34 L HA 0.473 4.815 4.340 0.003 0.000 0.288 34 L C -1.332 175.598 176.870 0.100 0.000 1.046 34 L CA -0.134 54.738 54.840 0.053 0.000 0.805 34 L CB 0.949 43.037 42.059 0.048 0.000 1.193 34 L HN 0.636 nan 8.230 nan 0.000 0.426 35 L N 5.642 126.922 121.223 0.095 0.000 2.346 35 L HA 0.610 4.952 4.340 0.003 0.000 0.274 35 L C -1.203 175.781 176.870 0.189 0.000 1.007 35 L CA -0.644 54.238 54.840 0.069 0.000 0.818 35 L CB 1.915 43.978 42.059 0.006 0.000 1.284 35 L HN 0.720 nan 8.230 nan 0.000 0.424 36 W N 1.720 123.055 121.300 0.059 0.000 2.756 36 W HA 0.529 5.190 4.660 0.002 0.000 0.333 36 W C -1.672 174.974 176.519 0.212 0.000 1.025 36 W CA -0.736 56.680 57.345 0.118 0.000 1.246 36 W CB 1.183 30.662 29.460 0.030 0.000 1.358 36 W HN 0.423 nan 8.180 nan 0.000 0.444 37 D N 2.656 123.282 120.400 0.377 0.000 2.629 37 D HA 0.122 4.764 4.640 0.003 0.000 0.250 37 D C -0.655 175.874 176.300 0.381 0.000 1.126 37 D CA -0.561 53.604 54.000 0.276 0.000 0.852 37 D CB 2.989 43.862 40.800 0.122 0.000 1.335 37 D HN 0.483 nan 8.370 nan 0.000 0.518 38 E N 1.406 121.791 120.200 0.307 0.000 2.414 38 E HA 0.265 4.617 4.350 0.003 0.000 0.263 38 E C -0.478 176.151 176.600 0.047 0.000 1.000 38 E CA -0.269 56.131 56.400 0.001 0.000 0.914 38 E CB 0.753 30.418 29.700 -0.059 0.000 0.948 38 E HN 0.306 nan 8.360 nan 0.000 0.444 39 V N 0.712 120.646 119.914 0.032 0.000 3.202 39 V HA 0.620 4.742 4.120 0.003 0.000 0.306 39 V C -2.715 173.379 176.094 0.000 0.000 1.283 39 V CA -2.181 60.154 62.300 0.058 0.000 1.065 39 V CB 1.129 33.041 31.823 0.148 0.000 1.079 39 V HN 0.616 nan 8.190 nan 0.000 0.448 40 P HA 0.410 nan 4.420 nan 0.000 0.272 40 P C -2.819 174.286 177.300 -0.326 0.000 1.240 40 P CA -1.170 61.845 63.100 -0.141 0.000 0.791 40 P CB -0.419 31.199 31.700 -0.137 0.000 0.978 41 P HA 0.062 nan 4.420 nan 0.000 0.267 41 P C -1.681 175.096 177.300 -0.873 0.000 1.205 41 P CA -0.803 61.617 63.100 -1.135 0.000 0.765 41 P CB -0.354 30.795 31.700 -0.918 0.000 0.828 42 P HA 0.014 nan 4.420 nan 0.000 0.249 42 P C -0.231 176.756 177.300 -0.522 0.000 1.241 42 P CA 0.825 63.520 63.100 -0.674 0.000 0.781 42 P CB 0.503 31.647 31.700 -0.927 0.000 1.088 43 T N -0.144 114.042 114.554 -0.612 0.000 3.003 43 T HA 0.242 4.594 4.350 0.003 0.000 0.354 43 T C -2.468 171.900 174.700 -0.553 0.000 1.651 43 T CA -0.975 60.851 62.100 -0.456 0.000 1.103 43 T CB 1.519 70.174 68.868 -0.354 0.000 1.450 43 T HN -0.301 nan 8.240 nan 0.000 0.484 44 P HA 0.083 nan 4.420 nan 0.000 0.215 44 P C 0.057 176.758 177.300 -0.999 0.000 1.157 44 P CA 1.135 63.834 63.100 -0.668 0.000 0.868 44 P CB 0.101 31.534 31.700 -0.444 0.000 0.788 45 F N -2.986 116.779 119.950 -0.309 0.000 2.629 45 F HA 0.428 4.956 4.527 0.002 0.000 0.316 45 F C 0.687 176.284 175.800 -0.338 0.000 1.081 45 F CA -1.223 56.603 58.000 -0.291 0.000 0.954 45 F CB 0.621 39.551 39.000 -0.118 0.000 1.337 45 F HN -0.308 nan 8.300 nan 0.000 0.474 46 F N 0.576 120.577 119.950 0.085 0.000 2.348 46 F HA 0.238 4.767 4.527 0.003 0.000 0.308 46 F C 1.844 177.667 175.800 0.039 0.000 1.175 46 F CA -0.271 57.732 58.000 0.005 0.000 1.080 46 F CB 0.369 39.359 39.000 -0.016 0.000 1.341 46 F HN 0.597 nan 8.300 nan 0.000 0.518 47 E N 0.236 120.591 120.200 0.259 0.000 2.267 47 E HA -0.222 4.129 4.350 0.003 0.000 0.197 47 E C 0.986 177.648 176.600 0.104 0.000 0.998 47 E CA 1.352 57.836 56.400 0.140 0.000 0.830 47 E CB -0.126 29.642 29.700 0.113 0.000 0.751 47 E HN 0.641 nan 8.360 nan 0.000 0.491 48 D N -1.580 118.894 120.400 0.124 0.000 2.325 48 D HA 0.031 4.673 4.640 0.003 0.000 0.225 48 D C 1.174 177.516 176.300 0.070 0.000 1.096 48 D CA 0.726 54.770 54.000 0.073 0.000 0.844 48 D CB 0.335 41.165 40.800 0.049 0.000 0.925 48 D HN 0.250 nan 8.370 nan 0.000 0.513 49 G N 0.717 109.571 108.800 0.091 0.000 2.205 49 G HA2 -0.305 3.656 3.960 0.003 0.000 0.261 49 G HA3 -0.305 3.656 3.960 0.003 0.000 0.261 49 G C 0.556 175.525 174.900 0.114 0.000 0.980 49 G CA 0.689 45.802 45.100 0.021 0.000 0.632 49 G HN 0.784 nan 8.290 nan 0.000 0.533 50 T N 0.569 115.259 114.554 0.227 0.000 2.913 50 T HA 0.586 4.937 4.350 0.003 0.000 0.297 50 T C -1.722 173.227 174.700 0.416 0.000 1.029 50 T CA -0.887 61.378 62.100 0.276 0.000 1.104 50 T CB 2.256 71.258 68.868 0.223 0.000 0.964 50 T HN 0.263 nan 8.240 nan 0.000 0.532 51 P HA 0.153 nan 4.420 nan 0.000 0.272 51 P C 0.811 177.953 177.300 -0.263 0.000 1.223 51 P CA -0.334 62.746 63.100 -0.033 0.000 0.784 51 P CB 0.864 32.462 31.700 -0.170 0.000 0.923 52 T N -2.355 111.878 114.554 -0.535 0.000 3.044 52 T HA -0.023 4.329 4.350 0.003 0.000 0.250 52 T C 1.358 175.933 174.700 -0.208 0.000 1.081 52 T CA 0.537 62.352 62.100 -0.475 0.000 1.040 52 T CB -1.209 67.156 68.868 -0.838 0.000 0.962 52 T HN 0.533 nan 8.240 nan 0.000 0.506 53 H N 1.494 120.470 119.070 -0.157 0.000 2.561 53 H HA 0.082 4.639 4.556 0.002 0.000 0.278 53 H C 1.774 177.107 175.328 0.007 0.000 1.014 53 H CA 1.264 57.259 56.048 -0.088 0.000 1.211 53 H CB -1.100 28.586 29.762 -0.127 0.000 1.365 53 H HN 0.497 nan 8.280 nan 0.000 0.594 54 T N -2.909 111.542 114.554 -0.172 0.000 3.129 54 T HA 0.084 4.435 4.350 0.003 0.000 0.251 54 T C 0.558 175.292 174.700 0.057 0.000 1.117 54 T CA -0.326 61.774 62.100 -0.000 0.000 1.034 54 T CB 0.144 68.983 68.868 -0.048 0.000 0.968 54 T HN 0.270 nan 8.240 nan 0.000 0.526 55 Q N 0.967 120.814 119.800 0.079 0.000 2.351 55 Q HA 0.538 4.879 4.340 0.003 0.000 0.273 55 Q C -0.689 175.312 176.000 0.001 0.000 1.077 55 Q CA -0.699 55.112 55.803 0.013 0.000 0.843 55 Q CB 2.236 30.942 28.738 -0.053 0.000 1.367 55 Q HN 0.343 nan 8.270 nan 0.000 0.449 56 R N 0.707 121.096 120.500 -0.186 0.000 2.346 56 R HA 0.543 4.885 4.340 0.003 0.000 0.311 56 R C -0.729 175.428 176.300 -0.238 0.000 0.983 56 R CA -0.290 55.710 56.100 -0.165 0.000 0.880 56 R CB 0.814 30.969 30.300 -0.242 0.000 1.100 56 R HN 0.333 nan 8.270 nan 0.000 0.453 57 F N 2.054 121.879 119.950 -0.209 0.000 2.450 57 F HA 0.422 4.951 4.527 0.003 0.000 0.332 57 F C -0.400 175.281 175.800 -0.198 0.000 1.093 57 F CA -0.615 57.375 58.000 -0.016 0.000 1.003 57 F CB 1.178 40.184 39.000 0.010 0.000 1.151 57 F HN 0.327 nan 8.300 nan 0.000 0.474 58 Y N 0.854 121.492 120.300 0.563 0.000 2.406 58 Y HA 0.374 4.925 4.550 0.003 0.000 0.340 58 Y C -0.322 175.911 175.900 0.555 0.000 0.975 58 Y CA -1.137 57.264 58.100 0.502 0.000 1.056 58 Y CB 1.586 40.306 38.460 0.434 0.000 1.210 58 Y HN 0.440 nan 8.280 nan 0.000 0.448 59 Q N 3.486 123.639 119.800 0.588 0.000 2.286 59 Q HA 0.454 4.796 4.340 0.003 0.000 0.257 59 Q C -1.033 175.146 176.000 0.298 0.000 0.941 59 Q CA -0.397 55.661 55.803 0.425 0.000 0.912 59 Q CB 1.388 30.358 28.738 0.387 0.000 1.192 59 Q HN 0.588 nan 8.270 nan 0.000 0.410 60 L N 2.609 123.879 121.223 0.078 0.000 2.296 60 L HA 0.515 4.856 4.340 0.003 0.000 0.286 60 L C 0.100 176.926 176.870 -0.072 0.000 1.023 60 L CA -0.535 54.319 54.840 0.022 0.000 0.812 60 L CB 1.504 43.523 42.059 -0.068 0.000 1.223 60 L HN 0.694 nan 8.230 nan 0.000 0.421 61 T N 1.013 115.580 114.554 0.023 0.000 2.909 61 T HA 0.652 5.004 4.350 0.003 0.000 0.299 61 T C -0.798 173.911 174.700 0.015 0.000 1.073 61 T CA -0.785 61.328 62.100 0.022 0.000 0.999 61 T CB 1.595 70.516 68.868 0.088 0.000 1.098 61 T HN 0.330 nan 8.240 nan 0.000 0.477 62 L N 2.726 123.952 121.223 0.004 0.000 2.287 62 L HA 0.509 4.851 4.340 0.003 0.000 0.287 62 L C -0.670 176.208 176.870 0.013 0.000 1.022 62 L CA -1.228 53.614 54.840 0.003 0.000 0.814 62 L CB 1.629 43.681 42.059 -0.012 0.000 1.217 62 L HN 0.547 nan 8.230 nan 0.000 0.420 63 L N 5.561 126.791 121.223 0.012 0.000 2.312 63 L HA 0.322 4.664 4.340 0.003 0.000 0.287 63 L C -0.278 176.597 176.870 0.007 0.000 1.091 63 L CA 0.058 54.905 54.840 0.011 0.000 0.846 63 L CB 0.948 43.012 42.059 0.007 0.000 1.219 63 L HN 0.228 nan 8.230 nan 0.000 0.439 64 V N 6.193 126.113 119.914 0.009 0.000 2.481 64 V HA 0.382 4.503 4.120 0.003 0.000 0.286 64 V C 0.180 176.278 176.094 0.006 0.000 1.042 64 V CA -0.660 61.644 62.300 0.006 0.000 0.928 64 V CB 1.571 33.399 31.823 0.007 0.000 0.986 64 V HN 0.469 nan 8.190 nan 0.000 0.462 65 L N 4.646 125.871 121.223 0.004 0.000 2.298 65 L HA 0.748 5.090 4.340 0.003 0.000 0.284 65 L C -0.006 176.866 176.870 0.003 0.000 1.013 65 L CA 0.228 55.070 54.840 0.003 0.000 0.824 65 L CB 1.687 43.747 42.059 0.002 0.000 1.221 65 L HN 0.857 nan 8.230 nan 0.000 0.418 66 T N 0.285 114.841 114.554 0.004 0.000 2.661 66 T HA 0.208 4.560 4.350 0.003 0.000 0.305 66 T C -0.110 174.593 174.700 0.004 0.000 1.441 66 T CA -0.227 61.875 62.100 0.003 0.000 0.999 66 T CB 2.038 70.909 68.868 0.004 0.000 1.650 66 T HN 0.741 nan 8.240 nan 0.000 0.489 67 E N -0.475 119.727 120.200 0.004 0.000 2.441 67 E HA 0.208 4.559 4.350 0.003 0.000 0.207 67 E C -0.175 176.428 176.600 0.004 0.000 0.803 67 E CA -0.270 56.132 56.400 0.004 0.000 1.240 67 E CB 0.391 30.092 29.700 0.003 0.000 1.233 67 E HN 0.559 nan 8.360 nan 0.000 0.590 68 E N 2.810 123.013 120.200 0.004 0.000 2.485 68 E HA -0.006 4.345 4.350 0.003 0.000 0.266 68 E C -2.118 174.486 176.600 0.006 0.000 1.137 68 E CA -0.718 55.685 56.400 0.005 0.000 1.010 68 E CB -0.015 29.688 29.700 0.004 0.000 0.986 68 E HN 0.288 nan 8.360 nan 0.000 0.460 69 P HA 0.115 nan 4.420 nan 0.000 0.274 69 P C -2.246 175.059 177.300 0.009 0.000 1.231 69 P CA -1.390 61.715 63.100 0.008 0.000 0.790 69 P CB 0.313 32.018 31.700 0.007 0.000 0.951 70 P HA -0.169 nan 4.420 nan 0.000 0.216 70 P C 0.883 178.191 177.300 0.013 0.000 1.150 70 P CA 1.567 64.674 63.100 0.013 0.000 0.843 70 P CB -0.186 31.523 31.700 0.016 0.000 0.787 71 E N -0.548 119.659 120.200 0.012 0.000 2.528 71 E HA 0.201 4.552 4.350 0.003 0.000 0.237 71 E C 0.625 177.231 176.600 0.010 0.000 1.408 71 E CA 0.283 56.690 56.400 0.012 0.000 1.571 71 E CB -0.648 29.059 29.700 0.011 0.000 1.395 71 E HN 0.202 nan 8.360 nan 0.000 0.438 72 A N 0.231 123.057 122.820 0.009 0.000 2.726 72 A HA 0.178 4.499 4.320 0.003 0.000 0.192 72 A C 1.338 178.926 177.584 0.007 0.000 1.412 72 A CA -0.363 51.679 52.037 0.007 0.000 1.073 72 A CB -0.124 18.880 19.000 0.006 0.000 1.331 72 A HN 0.236 nan 8.150 nan 0.000 0.537 73 L N -0.208 121.020 121.223 0.008 0.000 2.591 73 L HA 0.130 4.471 4.340 0.003 0.000 0.228 73 L C 2.035 178.910 176.870 0.008 0.000 1.133 73 L CA 0.463 55.308 54.840 0.008 0.000 0.880 73 L CB -0.049 42.015 42.059 0.009 0.000 1.033 73 L HN 0.193 nan 8.230 nan 0.000 0.450 74 K N 1.355 121.760 120.400 0.009 0.000 2.113 74 K HA -0.150 4.172 4.320 0.003 0.000 0.208 74 K C -0.671 175.933 176.600 0.006 0.000 1.047 74 K CA 1.695 57.987 56.287 0.009 0.000 0.928 74 K CB -1.002 31.504 32.500 0.011 0.000 0.716 74 K HN 0.159 nan 8.250 nan 0.000 0.446 75 P HA -0.120 nan 4.420 nan 0.000 0.214 75 P C 1.242 178.542 177.300 -0.001 0.000 1.162 75 P CA 0.790 63.891 63.100 0.002 0.000 0.874 75 P CB -0.008 31.693 31.700 0.001 0.000 0.784 76 L N 0.102 121.324 121.223 -0.001 0.000 1.989 76 L HA -0.146 4.196 4.340 0.003 0.000 0.211 76 L C 2.243 179.109 176.870 -0.007 0.000 1.071 76 L CA 2.308 57.145 54.840 -0.004 0.000 0.749 76 L CB -1.611 40.446 42.059 -0.003 0.000 0.890 76 L HN -0.106 nan 8.230 nan 0.000 0.431 77 A N -0.998 121.821 122.820 -0.003 0.000 1.948 77 A HA -0.279 4.043 4.320 0.003 0.000 0.220 77 A C 2.246 179.825 177.584 -0.008 0.000 1.177 77 A CA 1.948 53.982 52.037 -0.005 0.000 0.636 77 A CB -0.724 18.278 19.000 0.004 0.000 0.815 77 A HN 0.594 nan 8.150 nan 0.000 0.449 78 E N -0.159 120.039 120.200 -0.004 0.000 2.046 78 E HA -0.160 4.192 4.350 0.003 0.000 0.190 78 E C 2.011 178.604 176.600 -0.011 0.000 0.982 78 E CA 1.466 57.863 56.400 -0.004 0.000 0.800 78 E CB -0.252 29.448 29.700 0.000 0.000 0.756 78 E HN 0.722 nan 8.360 nan 0.000 0.449 79 E N -0.359 119.834 120.200 -0.012 0.000 2.077 79 E HA -0.210 4.141 4.350 0.003 0.000 0.193 79 E C 1.921 178.506 176.600 -0.026 0.000 0.989 79 E CA 1.101 57.490 56.400 -0.017 0.000 0.800 79 E CB -0.206 29.485 29.700 -0.015 0.000 0.746 79 E HN 0.285 nan 8.360 nan 0.000 0.452 80 A N 1.395 124.198 122.820 -0.027 0.000 1.877 80 A HA -0.102 4.220 4.320 0.003 0.000 0.216 80 A C 2.454 180.007 177.584 -0.051 0.000 1.186 80 A CA 1.941 53.955 52.037 -0.038 0.000 0.620 80 A CB -0.909 18.071 19.000 -0.033 0.000 0.822 80 A HN 0.433 nan 8.150 nan 0.000 0.443 81 A N -0.506 122.288 122.820 -0.043 0.000 1.940 81 A HA -0.212 4.110 4.320 0.003 0.000 0.219 81 A C 2.041 179.594 177.584 -0.051 0.000 1.176 81 A CA 1.935 53.943 52.037 -0.048 0.000 0.631 81 A CB -0.533 18.452 19.000 -0.025 0.000 0.814 81 A HN 0.692 nan 8.150 nan 0.000 0.446 82 E N -0.356 119.821 120.200 -0.039 0.000 2.072 82 E HA -0.067 4.285 4.350 0.003 0.000 0.191 82 E C 2.179 178.743 176.600 -0.060 0.000 0.985 82 E CA 0.902 57.279 56.400 -0.038 0.000 0.801 82 E CB -0.244 29.441 29.700 -0.025 0.000 0.750 82 E HN 0.535 nan 8.360 nan 0.000 0.452 83 A N 1.033 123.816 122.820 -0.062 0.000 1.902 83 A HA -0.170 4.151 4.320 0.003 0.000 0.217 83 A C 2.123 179.640 177.584 -0.111 0.000 1.181 83 A CA 1.250 53.242 52.037 -0.075 0.000 0.623 83 A CB -0.658 18.305 19.000 -0.062 0.000 0.818 83 A HN 0.376 nan 8.150 nan 0.000 0.443 84 L N 0.195 121.344 121.223 -0.123 0.000 2.046 84 L HA -0.017 4.325 4.340 0.003 0.000 0.208 84 L C 2.416 179.130 176.870 -0.259 0.000 1.077 84 L CA 2.291 57.024 54.840 -0.178 0.000 0.747 84 L CB -1.191 40.770 42.059 -0.163 0.000 0.896 84 L HN 0.311 nan 8.230 nan 0.000 0.432 85 G N -1.082 107.592 108.800 -0.209 0.000 2.440 85 G HA2 -0.251 3.711 3.960 0.003 0.000 0.218 85 G HA3 -0.251 3.711 3.960 0.003 0.000 0.218 85 G C 1.398 176.152 174.900 -0.244 0.000 1.154 85 G CA 0.715 45.676 45.100 -0.232 0.000 0.767 85 G HN 0.422 nan 8.290 nan 0.000 0.552 86 E N 0.255 120.357 120.200 -0.164 0.000 2.208 86 E HA -0.012 4.340 4.350 0.003 0.000 0.193 86 E C 2.781 179.270 176.600 -0.185 0.000 0.988 86 E CA 0.236 56.553 56.400 -0.139 0.000 0.828 86 E CB -0.361 29.286 29.700 -0.089 0.000 0.763 86 E HN 0.337 nan 8.360 nan 0.000 0.478 87 V N 1.269 121.048 119.914 -0.225 0.000 2.323 87 V HA -0.197 3.925 4.120 0.003 0.000 0.244 87 V C 2.410 178.302 176.094 -0.335 0.000 1.041 87 V CA 1.175 63.333 62.300 -0.236 0.000 1.025 87 V CB -0.432 31.261 31.823 -0.217 0.000 0.656 87 V HN 0.214 nan 8.190 nan 0.000 0.451 88 L N -0.289 120.615 121.223 -0.532 0.000 2.083 88 L HA -0.190 4.152 4.340 0.003 0.000 0.209 88 L C 2.418 178.864 176.870 -0.707 0.000 1.083 88 L CA 1.589 55.922 54.840 -0.846 0.000 0.752 88 L CB -0.713 40.350 42.059 -1.660 0.000 0.899 88 L HN 0.405 nan 8.230 nan 0.000 0.433 89 E N 0.109 120.036 120.200 -0.456 0.000 2.338 89 E HA -0.118 4.233 4.350 0.003 0.000 0.197 89 E C 2.036 178.595 176.600 -0.068 0.000 1.007 89 E CA 0.721 57.068 56.400 -0.090 0.000 0.849 89 E CB -0.121 29.573 29.700 -0.009 0.000 0.774 89 E HN 0.542 nan 8.360 nan 0.000 0.506 90 G N 0.417 109.133 108.800 -0.140 0.000 2.880 90 G HA2 0.076 4.038 3.960 0.003 0.000 0.209 90 G HA3 0.076 4.038 3.960 0.003 0.000 0.209 90 G C 0.568 175.405 174.900 -0.105 0.000 1.157 90 G CA -0.211 44.826 45.100 -0.105 0.000 0.779 90 G HN -0.008 nan 8.290 nan 0.000 0.539 91 L N 0.601 121.750 121.223 -0.123 0.000 2.456 91 L HA 0.322 4.664 4.340 0.003 0.000 0.257 91 L C -1.889 174.947 176.870 -0.057 0.000 1.162 91 L CA -1.977 52.794 54.840 -0.115 0.000 0.808 91 L CB 0.800 42.767 42.059 -0.153 0.000 1.136 91 L HN -0.125 nan 8.230 nan 0.000 0.466 92 P HA -0.030 nan 4.420 nan 0.000 0.263 92 P C -1.894 175.392 177.300 -0.022 0.000 1.175 92 P CA -0.740 62.328 63.100 -0.054 0.000 0.761 92 P CB 0.004 31.656 31.700 -0.081 0.000 0.794 93 P HA -0.219 nan 4.420 nan 0.000 0.219 93 P C 0.843 178.128 177.300 -0.026 0.000 1.144 93 P CA 1.545 64.639 63.100 -0.010 0.000 0.806 93 P CB 0.138 31.827 31.700 -0.018 0.000 0.771 94 E N -0.362 119.826 120.200 -0.020 0.000 2.418 94 E HA 0.018 4.370 4.350 0.003 0.000 0.197 94 E C 0.570 177.167 176.600 -0.006 0.000 1.026 94 E CA 0.212 56.606 56.400 -0.009 0.000 0.862 94 E CB 0.033 29.742 29.700 0.015 0.000 0.799 94 E HN 0.181 nan 8.360 nan 0.000 0.518 95 V N 1.072 120.977 119.914 -0.016 0.000 2.637 95 V HA 0.280 4.402 4.120 0.003 0.000 0.296 95 V C 0.726 176.717 176.094 -0.172 0.000 1.046 95 V CA 0.041 62.320 62.300 -0.035 0.000 1.066 95 V CB 1.331 33.157 31.823 0.005 0.000 0.968 95 V HN 0.107 nan 8.190 nan 0.000 0.483 96 G N 3.129 111.581 108.800 -0.580 0.000 2.630 96 G HA2 0.816 4.778 3.960 0.003 0.000 0.296 96 G HA3 0.816 4.778 3.960 0.003 0.000 0.296 96 G C -1.559 172.446 174.900 -1.492 0.000 1.285 96 G CA -0.660 43.774 45.100 -1.111 0.000 0.958 96 G HN 1.092 nan 8.290 nan 0.000 0.479 97 W N -0.868 119.563 121.300 -1.448 0.000 3.057 97 W HA 0.662 5.324 4.660 0.002 0.000 0.328 97 W C -2.644 173.753 176.519 -0.203 0.000 1.232 97 W CA -1.353 55.425 57.345 -0.946 0.000 1.187 97 W CB 1.197 30.407 29.460 -0.417 0.000 1.417 97 W HN 0.635 nan 8.180 nan 0.000 0.569 98 L N 2.843 124.350 121.223 0.474 0.000 2.441 98 L HA 0.703 5.045 4.340 0.003 0.000 0.270 98 L C -1.535 175.583 176.870 0.415 0.000 0.973 98 L CA -0.698 54.445 54.840 0.506 0.000 0.842 98 L CB 1.274 43.728 42.059 0.659 0.000 1.239 98 L HN 0.651 nan 8.230 nan 0.000 0.406 99 L N 4.328 125.749 121.223 0.329 0.000 2.304 99 L HA 0.445 4.786 4.340 0.003 0.000 0.268 99 L C 1.217 178.163 176.870 0.127 0.000 1.010 99 L CA -1.033 53.901 54.840 0.155 0.000 0.813 99 L CB 1.678 43.805 42.059 0.114 0.000 1.315 99 L HN 0.659 nan 8.230 nan 0.000 0.445 100 L N 0.354 121.608 121.223 0.051 0.000 2.043 100 L HA -0.240 4.101 4.340 0.003 0.000 0.212 100 L C 2.390 179.314 176.870 0.091 0.000 1.075 100 L CA 1.936 56.823 54.840 0.077 0.000 0.752 100 L CB -0.554 41.530 42.059 0.041 0.000 0.891 100 L HN 0.799 nan 8.230 nan 0.000 0.432 101 E N -0.407 119.841 120.200 0.079 0.000 2.401 101 E HA -0.220 4.132 4.350 0.003 0.000 0.199 101 E C 0.924 177.583 176.600 0.098 0.000 1.023 101 E CA 1.274 57.722 56.400 0.079 0.000 0.859 101 E CB -0.180 29.562 29.700 0.070 0.000 0.780 101 E HN 0.520 nan 8.360 nan 0.000 0.523 102 D N 0.771 121.247 120.400 0.127 0.000 2.346 102 D HA 0.096 4.737 4.640 0.003 0.000 0.206 102 D C 0.665 177.043 176.300 0.129 0.000 1.001 102 D CA 0.104 54.185 54.000 0.134 0.000 0.871 102 D CB 0.201 41.104 40.800 0.172 0.000 0.943 102 D HN 0.218 nan 8.370 nan 0.000 0.518 103 L N 1.595 122.897 121.223 0.132 0.000 2.485 103 L HA 0.064 4.406 4.340 0.003 0.000 0.275 103 L C 1.091 178.018 176.870 0.096 0.000 1.207 103 L CA 0.198 55.114 54.840 0.126 0.000 0.855 103 L CB 0.512 42.648 42.059 0.129 0.000 1.114 103 L HN -0.270 nan 8.230 nan 0.000 0.485 104 R N 2.414 122.967 120.500 0.088 0.000 2.560 104 R HA 0.312 4.654 4.340 0.003 0.000 0.270 104 R C -2.142 174.195 176.300 0.061 0.000 1.074 104 R CA -1.643 54.498 56.100 0.068 0.000 1.140 104 R CB -0.088 30.249 30.300 0.062 0.000 1.073 104 R HN 0.385 nan 8.270 nan 0.000 0.527 105 P HA -0.054 nan 4.420 nan 0.000 0.264 105 P C -0.306 177.021 177.300 0.044 0.000 1.183 105 P CA 0.312 63.439 63.100 0.045 0.000 0.763 105 P CB 0.426 32.148 31.700 0.037 0.000 0.807 106 L N 0.000 121.249 121.223 0.044 0.000 2.949 106 L HA 0.000 4.342 4.340 0.003 0.000 0.249 106 L CA 0.000 54.864 54.840 0.041 0.000 0.813 106 L CB 0.000 42.084 42.059 0.041 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502