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_A 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 3.102 122.904 119.800 0.003 0.000 2.230 2 Q HA 0.816 5.153 4.340 -0.004 0.000 0.248 2 Q C -0.642 175.361 176.000 0.004 0.000 0.915 2 Q CA -0.800 55.005 55.803 0.004 0.000 0.900 2 Q CB 1.893 30.634 28.738 0.005 0.000 1.229 2 Q HN 0.699 nan 8.270 nan 0.000 0.439 3 A N 2.862 125.685 122.820 0.004 0.000 2.260 3 A HA 0.483 4.801 4.320 -0.004 0.000 0.312 3 A C -0.474 177.115 177.584 0.008 0.000 1.321 3 A CA -0.689 51.350 52.037 0.005 0.000 0.928 3 A CB 0.504 19.505 19.000 0.002 0.000 1.158 3 A HN 0.552 nan 8.150 nan 0.000 0.542 4 V N 4.155 124.076 119.914 0.011 0.000 2.394 4 V HA 0.330 4.448 4.120 -0.004 0.000 0.282 4 V C 0.399 176.506 176.094 0.022 0.000 1.031 4 V CA -0.530 61.780 62.300 0.017 0.000 0.881 4 V CB 1.269 33.103 31.823 0.018 0.000 0.982 4 V HN 0.887 nan 8.190 nan 0.000 0.451 5 R N 5.227 125.744 120.500 0.029 0.000 2.198 5 R HA 0.547 4.885 4.340 -0.004 0.000 0.339 5 R C -1.097 175.240 176.300 0.060 0.000 1.020 5 R CA -0.377 55.748 56.100 0.041 0.000 0.864 5 R CB 0.776 31.102 30.300 0.042 0.000 1.105 5 R HN 0.587 nan 8.270 nan 0.000 0.463 6 L N 4.693 125.951 121.223 0.060 0.000 2.280 6 L HA 0.338 4.675 4.340 -0.004 0.000 0.287 6 L C -0.068 176.863 176.870 0.102 0.000 1.023 6 L CA -0.891 53.995 54.840 0.078 0.000 0.819 6 L CB 0.614 42.699 42.059 0.044 0.000 1.212 6 L HN 0.471 nan 8.230 nan 0.000 0.420 7 F N 3.493 123.440 119.950 -0.005 0.000 2.578 7 F HA 0.024 4.548 4.527 -0.004 0.000 0.376 7 F C 1.185 176.972 175.800 -0.021 0.000 1.085 7 F CA 0.391 58.376 58.000 -0.025 0.000 1.260 7 F CB 0.658 39.636 39.000 -0.038 0.000 1.095 7 F HN 0.523 nan 8.300 nan 0.000 0.573 8 Q N 4.420 123.753 119.800 -0.777 0.000 2.402 8 Q HA 0.362 4.699 4.340 -0.004 0.000 0.231 8 Q C 0.975 176.471 176.000 -0.840 0.000 0.888 8 Q CA 0.693 56.136 55.803 -0.601 0.000 0.938 8 Q CB 0.735 29.295 28.738 -0.297 0.000 1.086 8 Q HN 1.018 nan 8.270 nan 0.000 0.543 9 G N -0.488 107.384 108.800 -1.546 0.000 2.278 9 G HA2 0.040 3.998 3.960 -0.004 0.000 0.265 9 G HA3 0.040 3.998 3.960 -0.004 0.000 0.265 9 G C -1.826 172.756 174.900 -0.529 0.000 1.329 9 G CA -0.916 43.641 45.100 -0.904 0.000 1.017 9 G HN 0.009 nan 8.290 nan 0.000 0.472 10 Y N -0.876 119.588 120.300 0.272 0.000 2.570 10 Y HA 0.839 5.386 4.550 -0.005 0.000 0.345 10 Y C 0.232 176.374 175.900 0.403 0.000 1.014 10 Y CA -0.812 57.564 58.100 0.460 0.000 1.063 10 Y CB 2.357 41.252 38.460 0.726 0.000 1.272 10 Y HN 0.701 nan 8.280 nan 0.000 0.477 11 L N 2.163 123.731 121.223 0.575 0.000 2.388 11 L HA 0.803 5.140 4.340 -0.004 0.000 0.264 11 L C -2.055 175.006 176.870 0.318 0.000 0.998 11 L CA -0.455 54.513 54.840 0.213 0.000 0.817 11 L CB 2.227 44.332 42.059 0.076 0.000 1.338 11 L HN 0.883 nan 8.230 nan 0.000 0.414 12 W N 2.151 123.495 121.300 0.074 0.000 3.066 12 W HA 0.756 5.411 4.660 -0.009 0.000 0.330 12 W C -1.772 174.698 176.519 -0.082 0.000 1.253 12 W CA -0.772 56.450 57.345 -0.205 0.000 1.187 12 W CB 0.358 29.322 29.460 -0.826 0.000 1.434 12 W HN 0.834 nan 8.180 nan 0.000 0.572 13 H N -2.842 116.343 119.070 0.191 0.000 3.014 13 H HA 0.725 5.278 4.556 -0.005 0.000 0.337 13 H C -3.118 172.296 175.328 0.143 0.000 1.320 13 H CA -2.649 53.471 56.048 0.120 0.000 1.128 13 H CB 1.153 30.937 29.762 0.036 0.000 1.862 13 H HN 0.157 nan 8.280 nan 0.000 0.536 14 P HA -0.022 nan 4.420 nan 0.000 0.265 14 P C 0.701 178.181 177.300 0.300 0.000 1.187 14 P CA 0.063 63.302 63.100 0.232 0.000 0.766 14 P CB 0.779 32.579 31.700 0.167 0.000 0.820 15 R N 3.422 124.034 120.500 0.188 0.000 2.115 15 R HA -0.069 4.269 4.340 -0.004 0.000 0.230 15 R C 1.486 177.897 176.300 0.185 0.000 1.111 15 R CA 1.681 57.891 56.100 0.182 0.000 0.976 15 R CB -0.991 29.390 30.300 0.136 0.000 0.870 15 R HN 0.396 nan 8.270 nan 0.000 0.445 16 A N 1.181 124.090 122.820 0.149 0.000 2.209 16 A HA 0.090 4.408 4.320 -0.004 0.000 0.212 16 A C 0.743 178.387 177.584 0.099 0.000 1.158 16 A CA 0.114 52.217 52.037 0.110 0.000 0.742 16 A CB -0.050 19.001 19.000 0.085 0.000 0.790 16 A HN 0.300 nan 8.150 nan 0.000 0.472 17 L N 0.438 121.739 121.223 0.130 0.000 2.262 17 L HA 0.588 4.925 4.340 -0.004 0.000 0.288 17 L C 0.492 177.359 176.870 -0.005 0.000 1.035 17 L CA -0.279 54.588 54.840 0.044 0.000 0.820 17 L CB 0.916 42.981 42.059 0.011 0.000 1.204 17 L HN 0.123 nan 8.230 nan 0.000 0.424 18 A N 7.063 129.877 122.820 -0.009 0.000 3.037 18 A HA 0.364 4.682 4.320 -0.004 0.000 0.272 18 A C 0.092 177.623 177.584 -0.088 0.000 1.723 18 A CA -0.349 51.685 52.037 -0.005 0.000 1.413 18 A CB -1.126 17.889 19.000 0.024 0.000 1.112 18 A HN 0.701 nan 8.150 nan 0.000 0.606 19 L N 0.338 121.417 121.223 -0.239 0.000 2.436 19 L HA 0.239 4.576 4.340 -0.004 0.000 0.265 19 L C 0.320 177.100 176.870 -0.151 0.000 1.168 19 L CA -0.528 54.151 54.840 -0.268 0.000 0.815 19 L CB 0.744 42.505 42.059 -0.497 0.000 1.109 19 L HN 0.417 nan 8.230 nan 0.000 0.462 20 D N 1.933 122.254 120.400 -0.130 0.000 2.493 20 D HA 0.210 4.848 4.640 -0.004 0.000 0.235 20 D C 0.963 177.183 176.300 -0.134 0.000 1.117 20 D CA -0.223 53.731 54.000 -0.077 0.000 0.930 20 D CB 0.708 41.483 40.800 -0.042 0.000 1.010 20 D HN 0.390 nan 8.370 nan 0.000 0.514 21 L N 2.345 123.447 121.223 -0.202 0.000 2.127 21 L HA -0.168 4.170 4.340 -0.004 0.000 0.211 21 L C 2.401 179.078 176.870 -0.322 0.000 1.089 21 L CA 0.987 55.569 54.840 -0.431 0.000 0.757 21 L CB -0.216 41.367 42.059 -0.793 0.000 0.899 21 L HN 0.336 nan 8.230 nan 0.000 0.434 22 K N 0.369 120.808 120.400 0.066 0.000 2.147 22 K HA -0.187 4.131 4.320 -0.004 0.000 0.205 22 K C 2.033 178.673 176.600 0.065 0.000 1.049 22 K CA 1.365 57.808 56.287 0.261 0.000 0.936 22 K CB -0.008 32.646 32.500 0.257 0.000 0.722 22 K HN 0.308 nan 8.250 nan 0.000 0.446 23 A N 0.406 123.215 122.820 -0.018 0.000 1.975 23 A HA 0.054 4.372 4.320 -0.004 0.000 0.215 23 A C 1.903 179.429 177.584 -0.098 0.000 1.170 23 A CA 0.573 52.584 52.037 -0.043 0.000 0.656 23 A CB -0.141 18.833 19.000 -0.043 0.000 0.821 23 A HN 0.256 nan 8.150 nan 0.000 0.449 24 L N -0.743 120.377 121.223 -0.171 0.000 2.209 24 L HA 0.177 4.515 4.340 -0.004 0.000 0.207 24 L C 0.393 177.109 176.870 -0.256 0.000 1.094 24 L CA 0.207 54.919 54.840 -0.214 0.000 0.790 24 L CB -0.202 41.702 42.059 -0.259 0.000 0.932 24 L HN 0.219 nan 8.230 nan 0.000 0.447 25 L N 0.276 121.290 121.223 -0.348 0.000 2.344 25 L HA 0.387 4.724 4.340 -0.004 0.000 0.272 25 L C -2.043 174.737 176.870 -0.151 0.000 1.035 25 L CA -1.943 52.681 54.840 -0.362 0.000 0.807 25 L CB 0.880 42.495 42.059 -0.740 0.000 1.237 25 L HN -0.148 nan 8.230 nan 0.000 0.442 26 P HA 0.127 nan 4.420 nan 0.000 0.276 26 P C 0.269 177.635 177.300 0.109 0.000 1.252 26 P CA -0.439 62.661 63.100 -0.000 0.000 0.802 26 P CB 1.159 32.840 31.700 -0.031 0.000 1.035 27 G N 0.440 109.299 108.800 0.099 0.000 2.511 27 G HA2 -0.014 3.944 3.960 -0.004 0.000 0.217 27 G HA3 -0.014 3.944 3.960 -0.004 0.000 0.217 27 G C 0.361 175.308 174.900 0.079 0.000 1.133 27 G CA 0.193 45.363 45.100 0.117 0.000 0.792 27 G HN 0.741 nan 8.290 nan 0.000 0.539 28 E N -1.643 118.586 120.200 0.048 0.000 2.433 28 E HA 0.628 4.975 4.350 -0.004 0.000 0.278 28 E C -2.022 174.583 176.600 0.008 0.000 0.976 28 E CA -0.981 55.435 56.400 0.026 0.000 0.793 28 E CB 2.273 31.980 29.700 0.012 0.000 1.311 28 E HN -0.117 nan 8.360 nan 0.000 0.460 29 V N 0.898 120.812 119.914 -0.001 0.000 2.668 29 V HA 0.564 4.682 4.120 -0.004 0.000 0.304 29 V C 0.059 176.144 176.094 -0.015 0.000 1.071 29 V CA -0.112 62.178 62.300 -0.017 0.000 0.894 29 V CB 1.229 33.034 31.823 -0.030 0.000 1.008 29 V HN 1.197 nan 8.190 nan 0.000 0.425 30 A N 3.726 126.536 122.820 -0.017 0.000 2.745 30 A HA 0.068 4.386 4.320 -0.004 0.000 0.296 30 A C 1.801 179.380 177.584 -0.008 0.000 1.500 30 A CA 1.494 53.523 52.037 -0.012 0.000 0.766 30 A CB -1.532 17.460 19.000 -0.013 0.000 1.030 30 A HN 2.784 nan 8.150 nan 0.000 0.489 31 G N -3.129 105.667 108.800 -0.007 0.000 2.184 31 G HA2 0.168 4.125 3.960 -0.004 0.000 0.264 31 G HA3 0.168 4.125 3.960 -0.004 0.000 0.264 31 G C 0.727 175.626 174.900 -0.002 0.000 0.975 31 G CA 1.382 46.479 45.100 -0.004 0.000 0.642 31 G HN 2.612 nan 8.290 nan 0.000 0.536 32 A N -0.461 122.358 122.820 -0.002 0.000 2.324 32 A HA 0.853 5.170 4.320 -0.004 0.000 0.330 32 A C 0.376 177.963 177.584 0.004 0.000 1.165 32 A CA -0.088 51.949 52.037 0.000 0.000 0.813 32 A CB 0.929 19.929 19.000 0.001 0.000 1.197 32 A HN 0.891 nan 8.150 nan 0.000 0.484 33 R N 1.059 121.560 120.500 0.002 0.000 2.522 33 R HA 0.264 4.601 4.340 -0.004 0.000 0.284 33 R C -0.778 175.531 176.300 0.015 0.000 1.032 33 R CA -0.085 56.016 56.100 0.001 0.000 1.049 33 R CB -0.127 30.163 30.300 -0.017 0.000 0.956 33 R HN 0.600 nan 8.270 nan 0.000 0.422 34 L N 6.115 127.366 121.223 0.047 0.000 2.264 34 L HA 0.451 4.789 4.340 -0.004 0.000 0.289 34 L C -1.305 175.624 176.870 0.098 0.000 1.044 34 L CA -0.103 54.800 54.840 0.105 0.000 0.807 34 L CB 0.864 43.026 42.059 0.171 0.000 1.192 34 L HN 0.648 nan 8.230 nan 0.000 0.425 35 L N 5.087 126.357 121.223 0.078 0.000 2.342 35 L HA 0.643 4.981 4.340 -0.004 0.000 0.271 35 L C -1.377 175.605 176.870 0.186 0.000 1.008 35 L CA -0.662 54.150 54.840 -0.046 0.000 0.818 35 L CB 1.739 43.763 42.059 -0.059 0.000 1.296 35 L HN 0.819 nan 8.230 nan 0.000 0.427 36 W N 0.906 122.253 121.300 0.078 0.000 3.042 36 W HA 0.643 5.303 4.660 -0.001 0.000 0.337 36 W C -1.622 175.044 176.519 0.245 0.000 1.086 36 W CA -0.675 56.762 57.345 0.153 0.000 1.236 36 W CB 0.903 30.426 29.460 0.105 0.000 1.381 36 W HN 0.209 nan 8.180 nan 0.000 0.472 37 D N 2.515 123.197 120.400 0.470 0.000 2.780 37 D HA 0.109 4.746 4.640 -0.004 0.000 0.242 37 D C -1.065 175.410 176.300 0.291 0.000 1.135 37 D CA -0.821 53.382 54.000 0.338 0.000 0.859 37 D CB 2.804 43.708 40.800 0.174 0.000 1.530 37 D HN 0.669 nan 8.370 nan 0.000 0.493 38 E N 1.436 121.700 120.200 0.108 0.000 2.376 38 E HA 0.300 4.648 4.350 -0.004 0.000 0.266 38 E C -0.568 175.998 176.600 -0.056 0.000 1.009 38 E CA -0.379 55.856 56.400 -0.275 0.000 0.902 38 E CB 0.814 30.334 29.700 -0.301 0.000 0.972 38 E HN 0.308 nan 8.360 nan 0.000 0.439 39 V N 1.073 120.970 119.914 -0.028 0.000 3.206 39 V HA 0.647 4.764 4.120 -0.004 0.000 0.305 39 V C -2.737 173.350 176.094 -0.010 0.000 1.257 39 V CA -2.262 60.056 62.300 0.031 0.000 1.057 39 V CB 1.245 33.142 31.823 0.124 0.000 1.075 39 V HN 0.610 nan 8.190 nan 0.000 0.443 40 P HA 0.421 nan 4.420 nan 0.000 0.272 40 P C -2.812 174.286 177.300 -0.337 0.000 1.230 40 P CA -1.229 61.785 63.100 -0.144 0.000 0.788 40 P CB -0.382 31.237 31.700 -0.135 0.000 0.949 41 P HA 0.011 nan 4.420 nan 0.000 0.264 41 P C -1.554 175.228 177.300 -0.863 0.000 1.193 41 P CA -0.638 61.748 63.100 -1.191 0.000 0.763 41 P CB -0.317 30.799 31.700 -0.974 0.000 0.810 42 P HA -0.055 nan 4.420 nan 0.000 0.229 42 P C 0.192 177.208 177.300 -0.474 0.000 1.160 42 P CA 1.254 63.979 63.100 -0.623 0.000 0.777 42 P CB 0.615 31.834 31.700 -0.802 0.000 0.814 43 T N -0.571 113.629 114.554 -0.590 0.000 2.894 43 T HA 0.369 4.717 4.350 -0.004 0.000 0.309 43 T C -2.402 171.962 174.700 -0.560 0.000 1.208 43 T CA -1.743 60.094 62.100 -0.439 0.000 1.016 43 T CB 2.008 70.684 68.868 -0.320 0.000 1.192 43 T HN -0.249 nan 8.240 nan 0.000 0.491 44 P HA 0.176 nan 4.420 nan 0.000 0.225 44 P C -0.261 176.325 177.300 -1.189 0.000 1.156 44 P CA 0.571 63.171 63.100 -0.834 0.000 0.787 44 P CB 0.151 31.344 31.700 -0.844 0.000 0.802 45 F N -1.958 117.788 119.950 -0.340 0.000 2.613 45 F HA 0.438 4.961 4.527 -0.006 0.000 0.314 45 F C 0.541 176.103 175.800 -0.395 0.000 1.075 45 F CA -1.245 56.561 58.000 -0.324 0.000 0.945 45 F CB 0.617 39.530 39.000 -0.146 0.000 1.310 45 F HN -0.341 nan 8.300 nan 0.000 0.467 46 F N 0.621 120.624 119.950 0.090 0.000 2.380 46 F HA 0.273 4.802 4.527 0.003 0.000 0.319 46 F C 1.794 177.621 175.800 0.045 0.000 1.113 46 F CA -0.538 57.463 58.000 0.002 0.000 1.056 46 F CB 0.713 39.696 39.000 -0.028 0.000 1.289 46 F HN 0.663 nan 8.300 nan 0.000 0.515 47 E N 0.410 120.765 120.200 0.258 0.000 2.160 47 E HA -0.247 4.101 4.350 -0.004 0.000 0.195 47 E C 1.166 177.829 176.600 0.105 0.000 0.991 47 E CA 1.682 58.166 56.400 0.139 0.000 0.810 47 E CB -0.111 29.658 29.700 0.114 0.000 0.742 47 E HN 0.696 nan 8.360 nan 0.000 0.466 48 D N -1.227 119.249 120.400 0.128 0.000 2.363 48 D HA 0.009 4.646 4.640 -0.004 0.000 0.226 48 D C 1.238 177.580 176.300 0.070 0.000 1.020 48 D CA 0.866 54.912 54.000 0.077 0.000 0.892 48 D CB 0.138 40.972 40.800 0.055 0.000 0.900 48 D HN 0.328 nan 8.370 nan 0.000 0.531 49 G N 0.025 108.883 108.800 0.097 0.000 2.176 49 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.253 49 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.253 49 G C 0.429 175.415 174.900 0.144 0.000 0.979 49 G CA 0.444 45.562 45.100 0.029 0.000 0.641 49 G HN 0.770 nan 8.290 nan 0.000 0.530 50 T N 0.160 114.860 114.554 0.244 0.000 2.909 50 T HA 0.644 4.991 4.350 -0.004 0.000 0.289 50 T C -2.016 172.866 174.700 0.304 0.000 1.005 50 T CA -1.358 60.896 62.100 0.257 0.000 1.084 50 T CB 2.510 71.508 68.868 0.218 0.000 0.975 50 T HN 0.201 nan 8.240 nan 0.000 0.509 51 P HA 0.128 nan 4.420 nan 0.000 0.271 51 P C 1.073 178.184 177.300 -0.316 0.000 1.216 51 P CA -0.321 62.676 63.100 -0.171 0.000 0.776 51 P CB 0.812 32.366 31.700 -0.242 0.000 0.881 52 T N -1.001 113.238 114.554 -0.525 0.000 3.055 52 T HA -0.145 4.203 4.350 -0.004 0.000 0.265 52 T C 1.468 176.097 174.700 -0.119 0.000 1.111 52 T CA 1.131 62.944 62.100 -0.479 0.000 1.118 52 T CB -1.293 67.129 68.868 -0.744 0.000 0.909 52 T HN 0.567 nan 8.240 nan 0.000 0.501 53 H N 1.715 120.726 119.070 -0.098 0.000 2.543 53 H HA 0.028 4.582 4.556 -0.003 0.000 0.286 53 H C 1.914 177.274 175.328 0.052 0.000 1.037 53 H CA 1.327 57.359 56.048 -0.028 0.000 1.250 53 H CB -1.245 28.474 29.762 -0.072 0.000 1.373 53 H HN 0.515 nan 8.280 nan 0.000 0.580 54 T N -2.814 111.676 114.554 -0.106 0.000 3.160 54 T HA 0.031 4.378 4.350 -0.004 0.000 0.257 54 T C 0.531 175.303 174.700 0.120 0.000 1.147 54 T CA -0.188 61.948 62.100 0.059 0.000 1.064 54 T CB 0.002 68.867 68.868 -0.005 0.000 0.949 54 T HN 0.344 nan 8.240 nan 0.000 0.526 55 Q N 0.792 120.672 119.800 0.135 0.000 2.399 55 Q HA 0.495 4.833 4.340 -0.004 0.000 0.276 55 Q C -1.012 175.012 176.000 0.040 0.000 1.098 55 Q CA -0.840 55.001 55.803 0.063 0.000 0.827 55 Q CB 2.529 31.239 28.738 -0.046 0.000 1.386 55 Q HN 0.324 nan 8.270 nan 0.000 0.443 56 R N 0.967 121.406 120.500 -0.102 0.000 2.255 56 R HA 0.476 4.814 4.340 -0.004 0.000 0.326 56 R C -1.173 175.042 176.300 -0.142 0.000 0.986 56 R CA -0.183 55.865 56.100 -0.087 0.000 0.847 56 R CB 0.479 30.697 30.300 -0.137 0.000 1.111 56 R HN 0.341 nan 8.270 nan 0.000 0.452 57 F N 3.589 123.495 119.950 -0.073 0.000 2.397 57 F HA 0.404 4.930 4.527 -0.002 0.000 0.331 57 F C -0.562 175.176 175.800 -0.102 0.000 1.090 57 F CA -0.226 57.825 58.000 0.084 0.000 1.065 57 F CB 1.164 40.188 39.000 0.041 0.000 1.184 57 F HN 0.407 nan 8.300 nan 0.000 0.499 58 Y N 0.810 121.403 120.300 0.488 0.000 2.406 58 Y HA 0.309 4.856 4.550 -0.005 0.000 0.340 58 Y C -0.291 175.924 175.900 0.526 0.000 0.975 58 Y CA -1.076 57.282 58.100 0.430 0.000 1.056 58 Y CB 1.817 40.463 38.460 0.311 0.000 1.210 58 Y HN 0.462 nan 8.280 nan 0.000 0.448 59 Q N 4.008 124.145 119.800 0.563 0.000 2.279 59 Q HA 0.512 4.850 4.340 -0.004 0.000 0.256 59 Q C -1.593 174.586 176.000 0.298 0.000 0.937 59 Q CA -0.453 55.595 55.803 0.408 0.000 0.933 59 Q CB 0.745 29.710 28.738 0.377 0.000 1.189 59 Q HN 0.735 nan 8.270 nan 0.000 0.417 60 L N 3.752 125.036 121.223 0.102 0.000 2.275 60 L HA 0.507 4.845 4.340 -0.004 0.000 0.288 60 L C -0.377 176.478 176.870 -0.025 0.000 1.046 60 L CA -0.460 54.416 54.840 0.059 0.000 0.805 60 L CB 1.776 43.808 42.059 -0.044 0.000 1.193 60 L HN 0.689 nan 8.230 nan 0.000 0.426 61 T N 3.963 118.555 114.554 0.062 0.000 2.912 61 T HA 0.566 4.914 4.350 -0.004 0.000 0.299 61 T C -0.526 174.195 174.700 0.035 0.000 1.052 61 T CA -0.517 61.612 62.100 0.048 0.000 0.996 61 T CB 1.989 70.910 68.868 0.089 0.000 1.070 61 T HN 0.297 nan 8.240 nan 0.000 0.465 62 L N 2.977 124.210 121.223 0.018 0.000 2.313 62 L HA 0.538 4.875 4.340 -0.004 0.000 0.283 62 L C -0.917 175.962 176.870 0.016 0.000 1.013 62 L CA -1.080 53.768 54.840 0.013 0.000 0.816 62 L CB 1.631 43.690 42.059 -0.001 0.000 1.236 62 L HN 0.385 nan 8.230 nan 0.000 0.419 63 L N 5.554 126.783 121.223 0.010 0.000 2.268 63 L HA 0.384 4.721 4.340 -0.004 0.000 0.289 63 L C -0.500 176.373 176.870 0.005 0.000 1.064 63 L CA -0.023 54.821 54.840 0.007 0.000 0.824 63 L CB 1.166 43.223 42.059 -0.002 0.000 1.202 63 L HN 0.226 nan 8.230 nan 0.000 0.433 64 V N 6.564 126.482 119.914 0.008 0.000 2.398 64 V HA 0.386 4.504 4.120 -0.004 0.000 0.286 64 V C 0.240 176.337 176.094 0.006 0.000 1.026 64 V CA -0.677 61.627 62.300 0.006 0.000 0.868 64 V CB 1.478 33.306 31.823 0.009 0.000 0.982 64 V HN 0.537 nan 8.190 nan 0.000 0.443 65 L N 4.332 125.556 121.223 0.003 0.000 2.312 65 L HA 0.736 5.073 4.340 -0.004 0.000 0.281 65 L C 0.191 177.063 176.870 0.003 0.000 1.070 65 L CA 0.175 55.017 54.840 0.003 0.000 0.805 65 L CB 1.717 43.777 42.059 0.001 0.000 1.174 65 L HN 0.765 nan 8.230 nan 0.000 0.434 66 T N 0.439 114.995 114.554 0.004 0.000 3.047 66 T HA 0.153 4.500 4.350 -0.004 0.000 0.340 66 T C -0.137 174.565 174.700 0.004 0.000 1.421 66 T CA -0.452 61.651 62.100 0.004 0.000 1.090 66 T CB 1.683 70.555 68.868 0.006 0.000 1.292 66 T HN 0.622 nan 8.240 nan 0.000 0.480 67 E N 2.203 122.405 120.200 0.004 0.000 2.463 67 E HA 0.249 4.597 4.350 -0.004 0.000 0.193 67 E C 0.155 176.757 176.600 0.004 0.000 1.041 67 E CA 0.210 56.612 56.400 0.003 0.000 0.879 67 E CB 0.343 30.044 29.700 0.003 0.000 0.997 67 E HN 0.567 nan 8.360 nan 0.000 0.478 68 E N 0.862 121.065 120.200 0.005 0.000 2.232 68 E HA 0.346 4.693 4.350 -0.004 0.000 0.264 68 E C -2.368 174.236 176.600 0.007 0.000 0.973 68 E CA -2.605 53.798 56.400 0.006 0.000 0.849 68 E CB 0.693 30.397 29.700 0.006 0.000 1.198 68 E HN 0.006 nan 8.360 nan 0.000 0.407 69 P HA 0.029 nan 4.420 nan 0.000 0.264 69 P C -2.131 175.175 177.300 0.010 0.000 1.193 69 P CA -0.898 62.207 63.100 0.008 0.000 0.763 69 P CB 0.166 31.871 31.700 0.008 0.000 0.810 70 P HA -0.227 nan 4.420 nan 0.000 0.217 70 P C 1.451 178.761 177.300 0.016 0.000 1.151 70 P CA 1.688 64.797 63.100 0.014 0.000 0.849 70 P CB -0.193 31.517 31.700 0.015 0.000 0.787 71 E N -0.370 119.839 120.200 0.015 0.000 2.472 71 E HA -0.077 4.271 4.350 -0.004 0.000 0.200 71 E C 1.174 177.784 176.600 0.015 0.000 1.046 71 E CA 1.174 57.584 56.400 0.016 0.000 0.871 71 E CB -0.694 29.015 29.700 0.015 0.000 0.806 71 E HN 0.207 nan 8.360 nan 0.000 0.533 72 A N 0.850 123.678 122.820 0.014 0.000 2.430 72 A HA 0.305 4.623 4.320 -0.004 0.000 0.243 72 A C 1.719 179.311 177.584 0.012 0.000 1.254 72 A CA -0.414 51.631 52.037 0.012 0.000 0.914 72 A CB -0.164 18.842 19.000 0.010 0.000 0.998 72 A HN 0.186 nan 8.150 nan 0.000 0.515 73 L N -0.861 120.370 121.223 0.014 0.000 2.627 73 L HA 0.020 4.357 4.340 -0.004 0.000 0.233 73 L C 2.142 179.021 176.870 0.015 0.000 1.144 73 L CA 0.200 55.048 54.840 0.014 0.000 0.892 73 L CB -0.133 41.935 42.059 0.015 0.000 1.039 73 L HN 0.235 nan 8.230 nan 0.000 0.442 74 K N 1.474 121.883 120.400 0.016 0.000 2.074 74 K HA -0.160 4.157 4.320 -0.004 0.000 0.209 74 K C -0.636 175.973 176.600 0.014 0.000 1.048 74 K CA 1.791 58.089 56.287 0.017 0.000 0.926 74 K CB -1.076 31.435 32.500 0.019 0.000 0.713 74 K HN 0.117 nan 8.250 nan 0.000 0.444 75 P HA -0.159 nan 4.420 nan 0.000 0.215 75 P C 1.233 178.538 177.300 0.007 0.000 1.157 75 P CA 0.969 64.074 63.100 0.009 0.000 0.868 75 P CB -0.016 31.689 31.700 0.008 0.000 0.788 76 L N -0.454 120.773 121.223 0.007 0.000 2.093 76 L HA -0.019 4.319 4.340 -0.004 0.000 0.208 76 L C 2.157 179.029 176.870 0.004 0.000 1.085 76 L CA 1.862 56.705 54.840 0.004 0.000 0.755 76 L CB -1.620 40.441 42.059 0.004 0.000 0.904 76 L HN -0.131 nan 8.230 nan 0.000 0.435 77 A N -0.738 122.087 122.820 0.008 0.000 1.902 77 A HA -0.271 4.047 4.320 -0.004 0.000 0.217 77 A C 2.331 179.919 177.584 0.006 0.000 1.181 77 A CA 1.828 53.870 52.037 0.008 0.000 0.623 77 A CB -0.669 18.341 19.000 0.016 0.000 0.818 77 A HN 0.611 nan 8.150 nan 0.000 0.443 78 E N -0.179 120.026 120.200 0.009 0.000 2.072 78 E HA -0.183 4.165 4.350 -0.004 0.000 0.191 78 E C 1.901 178.504 176.600 0.005 0.000 0.985 78 E CA 1.245 57.651 56.400 0.010 0.000 0.801 78 E CB -0.100 29.608 29.700 0.013 0.000 0.750 78 E HN 0.751 nan 8.360 nan 0.000 0.452 79 E N 0.148 120.349 120.200 0.002 0.000 2.072 79 E HA -0.166 4.181 4.350 -0.004 0.000 0.191 79 E C 2.063 178.657 176.600 -0.010 0.000 0.985 79 E CA 0.823 57.221 56.400 -0.003 0.000 0.801 79 E CB -0.118 29.581 29.700 -0.003 0.000 0.750 79 E HN 0.324 nan 8.360 nan 0.000 0.452 80 A N 1.645 124.458 122.820 -0.012 0.000 1.933 80 A HA -0.077 4.241 4.320 -0.004 0.000 0.218 80 A C 2.408 179.974 177.584 -0.031 0.000 1.175 80 A CA 1.582 53.606 52.037 -0.021 0.000 0.628 80 A CB -0.568 18.421 19.000 -0.018 0.000 0.814 80 A HN 0.282 nan 8.150 nan 0.000 0.444 81 A N -0.510 122.297 122.820 -0.021 0.000 1.930 81 A HA -0.159 4.158 4.320 -0.004 0.000 0.217 81 A C 2.018 179.592 177.584 -0.016 0.000 1.175 81 A CA 1.747 53.772 52.037 -0.020 0.000 0.627 81 A CB -0.465 18.535 19.000 0.000 0.000 0.815 81 A HN 0.658 nan 8.150 nan 0.000 0.443 82 E N -0.276 119.919 120.200 -0.009 0.000 2.047 82 E HA -0.085 4.263 4.350 -0.004 0.000 0.191 82 E C 2.193 178.777 176.600 -0.028 0.000 0.987 82 E CA 0.902 57.299 56.400 -0.005 0.000 0.799 82 E CB -0.222 29.478 29.700 0.000 0.000 0.752 82 E HN 0.538 nan 8.360 nan 0.000 0.449 83 A N 0.965 123.762 122.820 -0.037 0.000 1.933 83 A HA -0.163 4.154 4.320 -0.004 0.000 0.218 83 A C 2.104 179.632 177.584 -0.092 0.000 1.175 83 A CA 1.142 53.147 52.037 -0.054 0.000 0.628 83 A CB -0.578 18.395 19.000 -0.045 0.000 0.814 83 A HN 0.365 nan 8.150 nan 0.000 0.444 84 L N 0.163 121.324 121.223 -0.104 0.000 2.093 84 L HA 0.005 4.342 4.340 -0.004 0.000 0.208 84 L C 2.355 179.064 176.870 -0.268 0.000 1.085 84 L CA 2.220 56.959 54.840 -0.169 0.000 0.755 84 L CB -1.109 40.861 42.059 -0.147 0.000 0.904 84 L HN 0.292 nan 8.230 nan 0.000 0.435 85 G N -1.097 107.589 108.800 -0.190 0.000 2.418 85 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.217 85 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.217 85 G C 1.426 176.189 174.900 -0.229 0.000 1.158 85 G CA 0.627 45.597 45.100 -0.216 0.000 0.771 85 G HN 0.446 nan 8.290 nan 0.000 0.545 86 E N 0.340 120.463 120.200 -0.129 0.000 2.077 86 E HA -0.094 4.254 4.350 -0.004 0.000 0.193 86 E C 2.844 179.345 176.600 -0.165 0.000 0.989 86 E CA 0.848 57.189 56.400 -0.098 0.000 0.800 86 E CB -0.504 29.158 29.700 -0.064 0.000 0.746 86 E HN 0.308 nan 8.360 nan 0.000 0.452 87 V N 1.898 121.684 119.914 -0.214 0.000 2.255 87 V HA -0.260 3.857 4.120 -0.004 0.000 0.247 87 V C 2.532 178.415 176.094 -0.350 0.000 1.051 87 V CA 1.548 63.702 62.300 -0.242 0.000 1.018 87 V CB -0.516 31.166 31.823 -0.235 0.000 0.641 87 V HN 0.233 nan 8.190 nan 0.000 0.445 88 L N -0.424 120.447 121.223 -0.586 0.000 2.191 88 L HA -0.179 4.158 4.340 -0.004 0.000 0.212 88 L C 2.463 179.006 176.870 -0.546 0.000 1.103 88 L CA 1.445 55.735 54.840 -0.916 0.000 0.769 88 L CB -0.704 40.141 42.059 -2.023 0.000 0.908 88 L HN 0.437 nan 8.230 nan 0.000 0.438 89 E N 0.154 120.197 120.200 -0.262 0.000 2.268 89 E HA -0.136 4.212 4.350 -0.004 0.000 0.195 89 E C 2.085 178.681 176.600 -0.007 0.000 0.995 89 E CA 0.864 57.305 56.400 0.068 0.000 0.836 89 E CB -0.154 29.603 29.700 0.095 0.000 0.763 89 E HN 0.551 nan 8.360 nan 0.000 0.491 90 G N 0.629 109.370 108.800 -0.098 0.000 2.813 90 G HA2 0.054 4.011 3.960 -0.004 0.000 0.209 90 G HA3 0.054 4.011 3.960 -0.004 0.000 0.209 90 G C 0.681 175.522 174.900 -0.098 0.000 1.150 90 G CA -0.183 44.865 45.100 -0.086 0.000 0.785 90 G HN -0.013 nan 8.290 nan 0.000 0.535 91 L N 0.482 121.630 121.223 -0.125 0.000 2.456 91 L HA 0.299 4.636 4.340 -0.004 0.000 0.257 91 L C -1.852 174.977 176.870 -0.069 0.000 1.162 91 L CA -1.885 52.878 54.840 -0.128 0.000 0.808 91 L CB 0.540 42.485 42.059 -0.190 0.000 1.136 91 L HN -0.102 nan 8.230 nan 0.000 0.466 92 P HA 0.017 nan 4.420 nan 0.000 0.268 92 P C -1.987 175.295 177.300 -0.031 0.000 1.208 92 P CA -0.834 62.232 63.100 -0.056 0.000 0.777 92 P CB 0.006 31.661 31.700 -0.074 0.000 0.875 93 P HA -0.123 nan 4.420 nan 0.000 0.228 93 P C 0.610 177.894 177.300 -0.026 0.000 1.151 93 P CA 1.236 64.326 63.100 -0.016 0.000 0.770 93 P CB 0.256 31.945 31.700 -0.018 0.000 0.786 94 E N -0.471 119.712 120.200 -0.027 0.000 2.427 94 E HA 0.009 4.357 4.350 -0.004 0.000 0.196 94 E C 0.469 177.063 176.600 -0.009 0.000 1.028 94 E CA 0.274 56.665 56.400 -0.014 0.000 0.864 94 E CB -0.273 29.419 29.700 -0.014 0.000 0.813 94 E HN 0.109 nan 8.360 nan 0.000 0.514 95 V N 1.054 120.945 119.914 -0.038 0.000 2.406 95 V HA 0.478 4.595 4.120 -0.004 0.000 0.272 95 V C 0.671 176.660 176.094 -0.175 0.000 1.043 95 V CA -0.445 61.810 62.300 -0.076 0.000 0.915 95 V CB 1.172 32.953 31.823 -0.071 0.000 0.988 95 V HN 0.148 nan 8.190 nan 0.000 0.466 96 G N 4.973 113.415 108.800 -0.598 0.000 2.434 96 G HA2 0.772 4.730 3.960 -0.004 0.000 0.330 96 G HA3 0.772 4.730 3.960 -0.004 0.000 0.330 96 G C -1.053 172.961 174.900 -1.476 0.000 1.155 96 G CA -0.502 43.931 45.100 -1.112 0.000 0.917 96 G HN 0.874 nan 8.290 nan 0.000 0.493 97 W N -0.264 120.230 121.300 -1.344 0.000 3.298 97 W HA 0.611 5.268 4.660 -0.004 0.000 0.302 97 W C -2.878 173.515 176.519 -0.210 0.000 1.255 97 W CA -1.271 55.591 57.345 -0.805 0.000 1.196 97 W CB 1.099 30.314 29.460 -0.408 0.000 1.364 97 W HN 0.576 nan 8.180 nan 0.000 0.566 98 L N 2.838 124.289 121.223 0.380 0.000 2.516 98 L HA 0.542 4.879 4.340 -0.004 0.000 0.267 98 L C -0.679 176.420 176.870 0.382 0.000 0.957 98 L CA -0.674 54.395 54.840 0.382 0.000 0.860 98 L CB 1.789 44.140 42.059 0.488 0.000 1.265 98 L HN 0.489 nan 8.230 nan 0.000 0.403 99 L N 3.331 124.738 121.223 0.308 0.000 2.431 99 L HA 0.319 4.657 4.340 -0.004 0.000 0.260 99 L C 1.252 178.200 176.870 0.131 0.000 1.098 99 L CA -0.920 54.018 54.840 0.163 0.000 0.800 99 L CB 0.717 42.869 42.059 0.155 0.000 1.210 99 L HN 0.596 nan 8.230 nan 0.000 0.465 100 L N 1.417 122.665 121.223 0.041 0.000 2.034 100 L HA -0.278 4.059 4.340 -0.004 0.000 0.217 100 L C 2.530 179.475 176.870 0.124 0.000 1.077 100 L CA 2.203 57.106 54.840 0.106 0.000 0.769 100 L CB -0.816 41.282 42.059 0.065 0.000 0.890 100 L HN 0.829 nan 8.230 nan 0.000 0.435 101 E N -2.185 118.074 120.200 0.097 0.000 2.331 101 E HA -0.230 4.118 4.350 -0.004 0.000 0.199 101 E C 0.801 177.459 176.600 0.097 0.000 1.008 101 E CA 1.424 57.879 56.400 0.090 0.000 0.843 101 E CB -0.385 29.361 29.700 0.077 0.000 0.761 101 E HN 0.580 nan 8.360 nan 0.000 0.507 102 D N 0.460 120.932 120.400 0.119 0.000 2.407 102 D HA 0.150 4.788 4.640 -0.004 0.000 0.208 102 D C 0.266 176.645 176.300 0.132 0.000 1.083 102 D CA -0.039 54.028 54.000 0.111 0.000 0.844 102 D CB 0.396 41.260 40.800 0.106 0.000 0.967 102 D HN 0.179 nan 8.370 nan 0.000 0.506 103 L N 2.206 123.525 121.223 0.160 0.000 2.485 103 L HA 0.110 4.448 4.340 -0.004 0.000 0.279 103 L C 0.274 177.221 176.870 0.130 0.000 1.124 103 L CA 0.186 55.133 54.840 0.178 0.000 0.888 103 L CB 0.152 42.354 42.059 0.239 0.000 1.217 103 L HN -0.362 nan 8.230 nan 0.000 0.464 104 R N 3.600 124.165 120.500 0.108 0.000 2.732 104 R HA 0.592 4.930 4.340 -0.004 0.000 0.278 104 R C -2.229 174.112 176.300 0.068 0.000 0.976 104 R CA -1.755 54.393 56.100 0.079 0.000 0.963 104 R CB 0.518 30.858 30.300 0.066 0.000 1.150 104 R HN 0.283 nan 8.270 nan 0.000 0.478 105 P HA 0.227 nan 4.420 nan 0.000 0.292 105 P C -0.472 176.847 177.300 0.032 0.000 1.287 105 P CA -0.871 62.253 63.100 0.040 0.000 0.800 105 P CB 0.565 32.285 31.700 0.034 0.000 0.945 106 L N 0.000 121.239 121.223 0.026 0.000 2.949 106 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 106 L CA 0.000 54.852 54.840 0.020 0.000 0.813 106 L CB 0.000 42.068 42.059 0.014 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502